USER MOD reduce.3.24.130724 H: found=0, std=0, add=736, rem=0, adj=38 USER MOD reduce.3.24.130724 removed 738 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 86 ASN :FLIP amide:sc= -0.259 F(o=-3.1!,f=0.64) USER MOD Set 1.2: A 104 THR OG1 : rot -4:sc= 0.895 USER MOD Set 2.1: A 72 HIS : no HE2:sc= -4.33 K(o=-4.3,f=-5.4!) USER MOD Set 2.2: A 74 HIS : no HE2:sc= 0.0054 K(o=-4.3,f=-6.6) USER MOD Set 3.1: A 45 SER OG : rot 59:sc= 0.998 USER MOD Set 3.2: A 83 HIS : no HE2:sc= -3.26 K(o=-2.3,f=-9.5!) USER MOD Set 4.1: A 31 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 32 THR OG1 : rot 180:sc= 0 USER MOD Set 5.1: A 7 LYS NZ :NH3+ -169:sc= 0.0961 (180deg=-0.35) USER MOD Set 5.2: A 29 ASN :FLIP amide:sc= -0.711 F(o=-4.4!,f=-0.61) USER MOD Set 6.1: A 28 SER OG : rot 57:sc= 1.26 USER MOD Set 6.2: A 89 TYR OH : rot -107:sc= -2.44! USER MOD Set 7.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 7.2: A 9 HIS : no HD1:sc= -3.49! C(o=-3.5!,f=-8.5!) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -6.98! C(o=-7.8!,f=-7!) USER MOD Single : A 4 LYS NZ :NH3+ 167:sc=-0.00302 (180deg=-0.184) USER MOD Single : A 10 ASN :FLIP amide:sc= -2.24! C(o=-2.9!,f=-2.2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc= -1.38 F(o=-3.8!,f=-1.4) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -0.747 X(o=-0.75,f=-1.1) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl 170:sc= 0 (180deg=-0.193) USER MOD Single : A 52 THR OG1 : rot 180:sc=-0.00136 USER MOD Single : A 55 ASN : amide:sc= -0.001 X(o=-0.001,f=-0.03) USER MOD Single : A 56 LYS NZ :NH3+ 136:sc= -1.56! (180deg=-5.38!) USER MOD Single : A 57 TYR OH : rot -35:sc= 0.75 USER MOD Single : A 70 THR OG1 : rot 37:sc= 0.977 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0164) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 THR OG1 : rot 102:sc= 1.27 USER MOD Single : A 90 MET CE :methyl -120:sc= -2.36! (180deg=-3.1!) USER MOD Single : A 94 THR OG1 : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 HIS : no HE2:sc= 1.14 K(o=1.1,f=-5!) USER MOD Single : A 100 SER OG : rot 11:sc= 0.83 USER MOD Single : A 106 TYR OH : rot 180:sc= 0 USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 ASN :FLIP amide:sc= -0.0166 F(o=-0.71,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 3 -6.283 -10.305 5.617 1.00 0.59 N ATOM 2 CA HIS A 3 -5.300 -9.413 6.208 1.00 0.46 C ATOM 3 C HIS A 3 -5.376 -8.064 5.505 1.00 0.43 C ATOM 4 O HIS A 3 -5.702 -8.012 4.326 1.00 0.47 O ATOM 5 CB HIS A 3 -3.882 -10.008 6.075 1.00 0.45 C ATOM 6 CG HIS A 3 -2.791 -8.994 6.233 1.00 0.42 C ATOM 7 ND1 HIS A 3 -1.937 -8.467 5.323 1.00 0.47 N flip ATOM 8 CD2 HIS A 3 -2.507 -8.374 7.427 1.00 0.45 C flip ATOM 9 CE1 HIS A 3 -1.170 -7.534 5.981 1.00 0.52 C flip ATOM 10 NE2 HIS A 3 -1.537 -7.501 7.251 1.00 0.51 N flip ATOM 0 HA HIS A 3 -5.514 -9.287 7.269 1.00 0.46 H new ATOM 0 HB2 HIS A 3 -3.753 -10.789 6.824 1.00 0.45 H new ATOM 0 HB3 HIS A 3 -3.786 -10.484 5.099 1.00 0.45 H new ATOM 0 HD2 HIS A 3 -3.003 -8.573 8.365 1.00 0.45 H new ATOM 0 HE1 HIS A 3 -0.396 -6.928 5.534 1.00 0.52 H new ATOM 0 HE2 HIS A 3 -1.137 -6.901 7.972 1.00 0.51 H new ATOM 19 N LYS A 4 -5.081 -6.984 6.217 1.00 0.40 N ATOM 20 CA LYS A 4 -5.062 -5.660 5.608 1.00 0.39 C ATOM 21 C LYS A 4 -4.047 -4.744 6.294 1.00 0.35 C ATOM 22 O LYS A 4 -3.741 -4.917 7.474 1.00 0.43 O ATOM 23 CB LYS A 4 -6.464 -5.046 5.641 1.00 0.54 C ATOM 24 CG LYS A 4 -7.081 -4.985 7.028 1.00 0.90 C ATOM 25 CD LYS A 4 -8.536 -4.548 6.965 1.00 1.13 C ATOM 26 CE LYS A 4 -9.161 -4.461 8.346 1.00 1.92 C ATOM 27 NZ LYS A 4 -8.488 -3.440 9.193 1.00 2.36 N ATOM 0 H LYS A 4 -4.853 -6.998 7.211 1.00 0.40 H new ATOM 0 HA LYS A 4 -4.751 -5.767 4.569 1.00 0.39 H new ATOM 0 HB2 LYS A 4 -6.417 -4.037 5.231 1.00 0.54 H new ATOM 0 HB3 LYS A 4 -7.118 -5.625 4.989 1.00 0.54 H new ATOM 0 HG2 LYS A 4 -7.013 -5.964 7.502 1.00 0.90 H new ATOM 0 HG3 LYS A 4 -6.517 -4.290 7.650 1.00 0.90 H new ATOM 0 HD2 LYS A 4 -8.603 -3.577 6.475 1.00 1.13 H new ATOM 0 HD3 LYS A 4 -9.101 -5.253 6.355 1.00 1.13 H new ATOM 0 HE2 LYS A 4 -10.219 -4.215 8.252 1.00 1.92 H new ATOM 0 HE3 LYS A 4 -9.102 -5.434 8.834 1.00 1.92 H new ATOM 0 HZ1 LYS A 4 -9.068 -3.251 10.036 1.00 2.36 H new ATOM 0 HZ2 LYS A 4 -7.555 -3.793 9.486 1.00 2.36 H new ATOM 0 HZ3 LYS A 4 -8.371 -2.561 8.650 1.00 2.36 H new ATOM 41 N VAL A 5 -3.496 -3.801 5.533 1.00 0.31 N ATOM 42 CA VAL A 5 -2.552 -2.827 6.072 1.00 0.33 C ATOM 43 C VAL A 5 -3.052 -1.392 5.903 1.00 0.27 C ATOM 44 O VAL A 5 -3.587 -1.020 4.866 1.00 0.29 O ATOM 45 CB VAL A 5 -1.134 -2.975 5.449 1.00 0.42 C ATOM 46 CG1 VAL A 5 -0.418 -1.637 5.366 1.00 0.44 C ATOM 47 CG2 VAL A 5 -0.309 -3.954 6.265 1.00 0.49 C ATOM 0 H VAL A 5 -3.689 -3.691 4.537 1.00 0.31 H new ATOM 0 HA VAL A 5 -2.476 -3.040 7.138 1.00 0.33 H new ATOM 0 HB VAL A 5 -1.252 -3.355 4.434 1.00 0.42 H new ATOM 0 HG11 VAL A 5 0.569 -1.779 4.926 1.00 0.44 H new ATOM 0 HG12 VAL A 5 -0.997 -0.953 4.746 1.00 0.44 H new ATOM 0 HG13 VAL A 5 -0.312 -1.218 6.367 1.00 0.44 H new ATOM 0 HG21 VAL A 5 0.682 -4.052 5.822 1.00 0.49 H new ATOM 0 HG22 VAL A 5 -0.215 -3.587 7.287 1.00 0.49 H new ATOM 0 HG23 VAL A 5 -0.801 -4.927 6.272 1.00 0.49 H new ATOM 57 N THR A 6 -2.890 -0.622 6.961 1.00 0.41 N ATOM 58 CA THR A 6 -3.171 0.804 6.966 1.00 0.33 C ATOM 59 C THR A 6 -1.908 1.598 7.317 1.00 0.37 C ATOM 60 O THR A 6 -0.902 0.998 7.698 1.00 0.51 O ATOM 61 CB THR A 6 -4.303 1.123 7.945 1.00 0.36 C ATOM 62 OG1 THR A 6 -4.230 0.233 9.068 1.00 0.51 O ATOM 63 CG2 THR A 6 -5.646 0.985 7.250 1.00 0.36 C ATOM 0 H THR A 6 -2.554 -0.974 7.857 1.00 0.41 H new ATOM 0 HA THR A 6 -3.492 1.098 5.967 1.00 0.33 H new ATOM 0 HB THR A 6 -4.198 2.149 8.296 1.00 0.36 H new ATOM 0 HG1 THR A 6 -4.954 0.438 9.696 1.00 0.51 H new ATOM 0 HG21 THR A 6 -6.446 1.214 7.955 1.00 0.36 H new ATOM 0 HG22 THR A 6 -5.694 1.677 6.410 1.00 0.36 H new ATOM 0 HG23 THR A 6 -5.764 -0.036 6.886 1.00 0.36 H new ATOM 71 N LYS A 7 -1.972 2.927 7.163 1.00 0.30 N ATOM 72 CA LYS A 7 -0.808 3.831 7.276 1.00 0.28 C ATOM 73 C LYS A 7 0.224 3.419 8.337 1.00 0.27 C ATOM 74 O LYS A 7 1.412 3.402 8.044 1.00 0.32 O ATOM 75 CB LYS A 7 -1.266 5.254 7.575 1.00 0.27 C ATOM 76 CG LYS A 7 -0.122 6.254 7.611 1.00 0.28 C ATOM 77 CD LYS A 7 0.748 6.140 6.367 1.00 0.42 C ATOM 78 CE LYS A 7 1.891 7.147 6.373 1.00 0.35 C ATOM 79 NZ LYS A 7 1.444 8.517 6.745 1.00 0.83 N ATOM 0 H LYS A 7 -2.842 3.416 6.954 1.00 0.30 H new ATOM 0 HA LYS A 7 -0.311 3.767 6.308 1.00 0.28 H new ATOM 0 HB2 LYS A 7 -1.987 5.563 6.819 1.00 0.27 H new ATOM 0 HB3 LYS A 7 -1.784 5.269 8.534 1.00 0.27 H new ATOM 0 HG2 LYS A 7 -0.522 7.265 7.687 1.00 0.28 H new ATOM 0 HG3 LYS A 7 0.486 6.084 8.500 1.00 0.28 H new ATOM 0 HD2 LYS A 7 1.155 5.131 6.301 1.00 0.42 H new ATOM 0 HD3 LYS A 7 0.134 6.295 5.480 1.00 0.42 H new ATOM 0 HE2 LYS A 7 2.658 6.816 7.073 1.00 0.35 H new ATOM 0 HE3 LYS A 7 2.351 7.175 5.385 1.00 0.35 H new ATOM 0 HZ1 LYS A 7 2.209 9.195 6.556 1.00 0.83 H new ATOM 0 HZ2 LYS A 7 0.607 8.774 6.183 1.00 0.83 H new ATOM 0 HZ3 LYS A 7 1.203 8.541 7.756 1.00 0.83 H new ATOM 93 N ALA A 8 -0.218 3.109 9.557 1.00 0.25 N ATOM 94 CA ALA A 8 0.707 2.790 10.656 1.00 0.26 C ATOM 95 C ALA A 8 1.671 1.662 10.279 1.00 0.23 C ATOM 96 O ALA A 8 2.847 1.651 10.677 1.00 0.24 O ATOM 97 CB ALA A 8 -0.074 2.421 11.903 1.00 0.33 C ATOM 0 H ALA A 8 -1.205 3.071 9.812 1.00 0.25 H new ATOM 0 HA ALA A 8 1.305 3.679 10.855 1.00 0.26 H new ATOM 0 HB1 ALA A 8 0.620 2.187 12.711 1.00 0.33 H new ATOM 0 HB2 ALA A 8 -0.705 3.259 12.198 1.00 0.33 H new ATOM 0 HB3 ALA A 8 -0.698 1.552 11.697 1.00 0.33 H new ATOM 103 N HIS A 9 1.180 0.738 9.468 1.00 0.23 N ATOM 104 CA HIS A 9 1.982 -0.386 9.005 1.00 0.23 C ATOM 105 C HIS A 9 3.138 0.084 8.132 1.00 0.23 C ATOM 106 O HIS A 9 3.926 -0.736 7.657 1.00 0.25 O ATOM 107 CB HIS A 9 1.147 -1.379 8.217 1.00 0.28 C ATOM 108 CG HIS A 9 0.107 -2.114 8.999 1.00 0.89 C ATOM 109 ND1 HIS A 9 -1.197 -1.691 9.070 1.00 0.97 N ATOM 110 CD2 HIS A 9 0.149 -3.313 9.624 1.00 1.63 C ATOM 111 CE1 HIS A 9 -1.923 -2.607 9.683 1.00 1.69 C ATOM 112 NE2 HIS A 9 -1.129 -3.598 10.035 1.00 2.12 N ATOM 0 H HIS A 9 0.223 0.744 9.114 1.00 0.23 H new ATOM 0 HA HIS A 9 2.375 -0.876 9.896 1.00 0.23 H new ATOM 0 HB2 HIS A 9 0.655 -0.847 7.403 1.00 0.28 H new ATOM 0 HB3 HIS A 9 1.817 -2.109 7.762 1.00 0.28 H new ATOM 0 HD2 HIS A 9 1.023 -3.930 9.772 1.00 1.63 H new ATOM 0 HE1 HIS A 9 -2.986 -2.553 9.865 1.00 1.69 H new ATOM 0 HE2 HIS A 9 -1.418 -4.440 10.532 1.00 2.12 H new ATOM 121 N ASN A 10 3.204 1.403 7.895 1.00 0.22 N ATOM 122 CA ASN A 10 4.341 2.046 7.229 1.00 0.24 C ATOM 123 C ASN A 10 5.655 1.522 7.814 1.00 0.24 C ATOM 124 O ASN A 10 6.700 1.570 7.166 1.00 0.26 O ATOM 125 CB ASN A 10 4.266 3.576 7.401 1.00 0.31 C ATOM 126 CG ASN A 10 5.389 4.320 6.702 1.00 0.56 C ATOM 127 OD1 ASN A 10 5.114 4.798 5.502 1.00 1.41 O flip ATOM 128 ND2 ASN A 10 6.476 4.498 7.243 1.00 0.96 N flip ATOM 0 H ASN A 10 2.466 2.054 8.162 1.00 0.22 H new ATOM 0 HA ASN A 10 4.303 1.809 6.166 1.00 0.24 H new ATOM 0 HB2 ASN A 10 3.310 3.931 7.015 1.00 0.31 H new ATOM 0 HB3 ASN A 10 4.289 3.816 8.464 1.00 0.31 H new ATOM 0 HD21 ASN A 10 6.653 4.114 8.171 1.00 0.96 H new ATOM 0 HD22 ASN A 10 7.203 5.030 6.765 1.00 0.96 H new ATOM 135 N GLY A 11 5.571 1.002 9.036 1.00 0.25 N ATOM 136 CA GLY A 11 6.728 0.419 9.686 1.00 0.26 C ATOM 137 C GLY A 11 6.357 -0.837 10.452 1.00 0.25 C ATOM 138 O GLY A 11 6.626 -0.947 11.648 1.00 0.30 O ATOM 0 H GLY A 11 4.715 0.975 9.589 1.00 0.25 H new ATOM 0 HA2 GLY A 11 7.486 0.181 8.939 1.00 0.26 H new ATOM 0 HA3 GLY A 11 7.169 1.146 10.368 1.00 0.26 H new ATOM 142 N ALA A 12 5.720 -1.781 9.768 1.00 0.24 N ATOM 143 CA ALA A 12 5.221 -2.989 10.419 1.00 0.27 C ATOM 144 C ALA A 12 5.893 -4.260 9.897 1.00 0.28 C ATOM 145 O ALA A 12 6.410 -4.299 8.778 1.00 0.31 O ATOM 146 CB ALA A 12 3.723 -3.085 10.214 1.00 0.32 C ATOM 0 H ALA A 12 5.537 -1.734 8.766 1.00 0.24 H new ATOM 0 HA ALA A 12 5.460 -2.912 11.480 1.00 0.27 H new ATOM 0 HB1 ALA A 12 3.346 -3.986 10.699 1.00 0.32 H new ATOM 0 HB2 ALA A 12 3.239 -2.210 10.648 1.00 0.32 H new ATOM 0 HB3 ALA A 12 3.504 -3.128 9.147 1.00 0.32 H new ATOM 152 N THR A 13 5.881 -5.296 10.732 1.00 0.39 N ATOM 153 CA THR A 13 6.341 -6.628 10.359 1.00 0.44 C ATOM 154 C THR A 13 5.494 -7.681 11.082 1.00 0.56 C ATOM 155 O THR A 13 5.546 -7.787 12.307 1.00 0.95 O ATOM 156 CB THR A 13 7.830 -6.830 10.712 1.00 0.71 C ATOM 157 OG1 THR A 13 8.614 -5.782 10.122 1.00 0.89 O ATOM 158 CG2 THR A 13 8.327 -8.180 10.216 1.00 0.74 C ATOM 0 H THR A 13 5.549 -5.232 11.694 1.00 0.39 H new ATOM 0 HA THR A 13 6.232 -6.736 9.280 1.00 0.44 H new ATOM 0 HB THR A 13 7.933 -6.800 11.797 1.00 0.71 H new ATOM 0 HG1 THR A 13 9.558 -5.912 10.349 1.00 0.89 H new ATOM 0 HG21 THR A 13 9.379 -8.299 10.477 1.00 0.74 H new ATOM 0 HG22 THR A 13 7.746 -8.975 10.682 1.00 0.74 H new ATOM 0 HG23 THR A 13 8.213 -8.234 9.133 1.00 0.74 H new ATOM 166 N LEU A 14 4.701 -8.441 10.330 1.00 0.39 N ATOM 167 CA LEU A 14 3.751 -9.388 10.920 1.00 0.70 C ATOM 168 C LEU A 14 3.371 -10.490 9.925 1.00 0.35 C ATOM 169 O LEU A 14 3.660 -10.392 8.734 1.00 0.88 O ATOM 170 CB LEU A 14 2.500 -8.649 11.472 1.00 1.51 C ATOM 171 CG LEU A 14 1.540 -7.945 10.480 1.00 2.04 C ATOM 172 CD1 LEU A 14 2.280 -7.062 9.492 1.00 2.43 C ATOM 173 CD2 LEU A 14 0.648 -8.944 9.757 1.00 3.00 C ATOM 0 H LEU A 14 4.696 -8.421 9.310 1.00 0.39 H new ATOM 0 HA LEU A 14 4.241 -9.875 11.763 1.00 0.70 H new ATOM 0 HB2 LEU A 14 1.914 -9.373 12.038 1.00 1.51 H new ATOM 0 HB3 LEU A 14 2.849 -7.898 12.181 1.00 1.51 H new ATOM 0 HG LEU A 14 0.900 -7.295 11.077 1.00 2.04 H new ATOM 0 HD11 LEU A 14 1.564 -6.591 8.818 1.00 2.43 H new ATOM 0 HD12 LEU A 14 2.830 -6.292 10.033 1.00 2.43 H new ATOM 0 HD13 LEU A 14 2.978 -7.668 8.914 1.00 2.43 H new ATOM 0 HD21 LEU A 14 -0.011 -8.413 9.070 1.00 3.00 H new ATOM 0 HD22 LEU A 14 1.267 -9.645 9.197 1.00 3.00 H new ATOM 0 HD23 LEU A 14 0.049 -9.490 10.485 1.00 3.00 H new ATOM 185 N THR A 15 2.721 -11.541 10.419 1.00 0.70 N ATOM 186 CA THR A 15 2.360 -12.688 9.592 1.00 0.74 C ATOM 187 C THR A 15 0.888 -12.638 9.196 1.00 0.82 C ATOM 188 O THR A 15 0.046 -12.161 9.960 1.00 1.21 O ATOM 189 CB THR A 15 2.603 -14.012 10.338 1.00 1.40 C ATOM 190 OG1 THR A 15 3.982 -14.122 10.722 1.00 1.55 O ATOM 191 CG2 THR A 15 2.196 -15.194 9.469 1.00 1.73 C ATOM 0 H THR A 15 2.432 -11.621 11.394 1.00 0.70 H new ATOM 0 HA THR A 15 2.989 -12.641 8.703 1.00 0.74 H new ATOM 0 HB THR A 15 1.991 -14.020 11.240 1.00 1.40 H new ATOM 0 HG1 THR A 15 4.123 -14.968 11.197 1.00 1.55 H new ATOM 0 HG21 THR A 15 2.374 -16.123 10.011 1.00 1.73 H new ATOM 0 HG22 THR A 15 1.137 -15.116 9.221 1.00 1.73 H new ATOM 0 HG23 THR A 15 2.785 -15.191 8.552 1.00 1.73 H new ATOM 199 N VAL A 16 0.584 -13.130 7.999 1.00 0.57 N ATOM 200 CA VAL A 16 -0.782 -13.135 7.503 1.00 0.64 C ATOM 201 C VAL A 16 -1.154 -14.503 6.947 1.00 0.59 C ATOM 202 O VAL A 16 -0.286 -15.340 6.685 1.00 0.59 O ATOM 203 CB VAL A 16 -0.971 -12.070 6.399 1.00 0.64 C ATOM 204 CG1 VAL A 16 -0.225 -10.810 6.778 1.00 0.78 C ATOM 205 CG2 VAL A 16 -0.517 -12.570 5.036 1.00 0.63 C ATOM 0 H VAL A 16 1.268 -13.530 7.356 1.00 0.57 H new ATOM 0 HA VAL A 16 -1.435 -12.901 8.344 1.00 0.64 H new ATOM 0 HB VAL A 16 -2.036 -11.855 6.319 1.00 0.64 H new ATOM 0 HG11 VAL A 16 -0.359 -10.060 5.999 1.00 0.78 H new ATOM 0 HG12 VAL A 16 -0.614 -10.427 7.721 1.00 0.78 H new ATOM 0 HG13 VAL A 16 0.836 -11.034 6.887 1.00 0.78 H new ATOM 0 HG21 VAL A 16 -0.669 -11.788 4.292 1.00 0.63 H new ATOM 0 HG22 VAL A 16 0.541 -12.831 5.078 1.00 0.63 H new ATOM 0 HG23 VAL A 16 -1.097 -13.451 4.760 1.00 0.63 H new ATOM 215 N ALA A 17 -2.443 -14.733 6.814 1.00 0.63 N ATOM 216 CA ALA A 17 -2.954 -15.863 6.075 1.00 0.60 C ATOM 217 C ALA A 17 -3.740 -15.325 4.899 1.00 0.55 C ATOM 218 O ALA A 17 -4.455 -14.336 5.040 1.00 0.76 O ATOM 219 CB ALA A 17 -3.845 -16.707 6.965 1.00 0.75 C ATOM 0 H ALA A 17 -3.167 -14.138 7.218 1.00 0.63 H new ATOM 0 HA ALA A 17 -2.137 -16.494 5.726 1.00 0.60 H new ATOM 0 HB1 ALA A 17 -4.225 -17.557 6.398 1.00 0.75 H new ATOM 0 HB2 ALA A 17 -3.270 -17.068 7.818 1.00 0.75 H new ATOM 0 HB3 ALA A 17 -4.681 -16.104 7.320 1.00 0.75 H new ATOM 225 N VAL A 18 -3.591 -15.919 3.736 1.00 0.54 N ATOM 226 CA VAL A 18 -4.315 -15.433 2.579 1.00 0.50 C ATOM 227 C VAL A 18 -5.199 -16.535 2.009 1.00 0.49 C ATOM 228 O VAL A 18 -5.461 -17.541 2.668 1.00 0.59 O ATOM 229 CB VAL A 18 -3.371 -14.890 1.481 1.00 0.58 C ATOM 230 CG1 VAL A 18 -4.077 -13.839 0.633 1.00 1.23 C ATOM 231 CG2 VAL A 18 -2.107 -14.313 2.095 1.00 1.12 C ATOM 0 H VAL A 18 -2.988 -16.724 3.565 1.00 0.54 H new ATOM 0 HA VAL A 18 -4.937 -14.603 2.914 1.00 0.50 H new ATOM 0 HB VAL A 18 -3.091 -15.722 0.835 1.00 0.58 H new ATOM 0 HG11 VAL A 18 -3.394 -13.471 -0.133 1.00 1.23 H new ATOM 0 HG12 VAL A 18 -4.951 -14.283 0.157 1.00 1.23 H new ATOM 0 HG13 VAL A 18 -4.391 -13.010 1.268 1.00 1.23 H new ATOM 0 HG21 VAL A 18 -1.457 -13.937 1.305 1.00 1.12 H new ATOM 0 HG22 VAL A 18 -2.369 -13.497 2.768 1.00 1.12 H new ATOM 0 HG23 VAL A 18 -1.586 -15.091 2.653 1.00 1.12 H new ATOM 241 N GLY A 19 -5.650 -16.333 0.790 1.00 0.52 N ATOM 242 CA GLY A 19 -6.617 -17.226 0.196 1.00 0.55 C ATOM 243 C GLY A 19 -7.838 -16.466 -0.259 1.00 0.59 C ATOM 244 O GLY A 19 -8.299 -16.625 -1.389 1.00 0.71 O ATOM 0 H GLY A 19 -5.362 -15.558 0.192 1.00 0.52 H new ATOM 0 HA2 GLY A 19 -6.168 -17.744 -0.652 1.00 0.55 H new ATOM 0 HA3 GLY A 19 -6.906 -17.989 0.919 1.00 0.55 H new ATOM 248 N GLU A 20 -8.360 -15.633 0.630 1.00 0.57 N ATOM 249 CA GLU A 20 -9.449 -14.736 0.281 1.00 0.64 C ATOM 250 C GLU A 20 -8.889 -13.473 -0.352 1.00 0.50 C ATOM 251 O GLU A 20 -9.014 -13.252 -1.556 1.00 0.50 O ATOM 252 CB GLU A 20 -10.272 -14.364 1.514 1.00 0.76 C ATOM 253 CG GLU A 20 -10.804 -15.563 2.275 1.00 0.96 C ATOM 254 CD GLU A 20 -11.976 -15.211 3.163 1.00 1.55 C ATOM 255 OE1 GLU A 20 -11.755 -14.756 4.305 1.00 2.35 O ATOM 256 OE2 GLU A 20 -13.130 -15.380 2.719 1.00 1.75 O ATOM 0 H GLU A 20 -8.046 -15.561 1.598 1.00 0.57 H new ATOM 0 HA GLU A 20 -10.100 -15.250 -0.427 1.00 0.64 H new ATOM 0 HB2 GLU A 20 -9.656 -13.764 2.184 1.00 0.76 H new ATOM 0 HB3 GLU A 20 -11.110 -13.739 1.206 1.00 0.76 H new ATOM 0 HG2 GLU A 20 -11.108 -16.334 1.566 1.00 0.96 H new ATOM 0 HG3 GLU A 20 -10.005 -15.987 2.884 1.00 0.96 H new ATOM 263 N LEU A 21 -8.250 -12.661 0.477 1.00 0.45 N ATOM 264 CA LEU A 21 -7.656 -11.414 0.033 1.00 0.32 C ATOM 265 C LEU A 21 -6.707 -10.885 1.088 1.00 0.38 C ATOM 266 O LEU A 21 -6.942 -11.052 2.287 1.00 0.64 O ATOM 267 CB LEU A 21 -8.744 -10.368 -0.248 1.00 0.39 C ATOM 268 CG LEU A 21 -8.236 -8.976 -0.640 1.00 0.44 C ATOM 269 CD1 LEU A 21 -7.496 -9.021 -1.967 1.00 0.56 C ATOM 270 CD2 LEU A 21 -9.387 -7.987 -0.706 1.00 0.71 C ATOM 0 H LEU A 21 -8.130 -12.849 1.472 1.00 0.45 H new ATOM 0 HA LEU A 21 -7.104 -11.606 -0.887 1.00 0.32 H new ATOM 0 HB2 LEU A 21 -9.384 -10.741 -1.048 1.00 0.39 H new ATOM 0 HB3 LEU A 21 -9.368 -10.271 0.640 1.00 0.39 H new ATOM 0 HG LEU A 21 -7.537 -8.643 0.127 1.00 0.44 H new ATOM 0 HD11 LEU A 21 -7.146 -8.021 -2.222 1.00 0.56 H new ATOM 0 HD12 LEU A 21 -6.643 -9.694 -1.885 1.00 0.56 H new ATOM 0 HD13 LEU A 21 -8.168 -9.380 -2.746 1.00 0.56 H new ATOM 0 HD21 LEU A 21 -9.007 -7.004 -0.986 1.00 0.71 H new ATOM 0 HD22 LEU A 21 -10.111 -8.321 -1.449 1.00 0.71 H new ATOM 0 HD23 LEU A 21 -9.870 -7.925 0.269 1.00 0.71 H new ATOM 282 N VAL A 22 -5.625 -10.274 0.646 1.00 0.27 N ATOM 283 CA VAL A 22 -4.741 -9.574 1.546 1.00 0.28 C ATOM 284 C VAL A 22 -4.605 -8.119 1.093 1.00 0.30 C ATOM 285 O VAL A 22 -4.195 -7.836 -0.029 1.00 0.37 O ATOM 286 CB VAL A 22 -3.367 -10.285 1.665 1.00 0.28 C ATOM 287 CG1 VAL A 22 -2.214 -9.292 1.756 1.00 0.40 C ATOM 288 CG2 VAL A 22 -3.368 -11.196 2.878 1.00 0.38 C ATOM 0 H VAL A 22 -5.340 -10.250 -0.333 1.00 0.27 H new ATOM 0 HA VAL A 22 -5.171 -9.583 2.548 1.00 0.28 H new ATOM 0 HB VAL A 22 -3.217 -10.874 0.760 1.00 0.28 H new ATOM 0 HG11 VAL A 22 -1.272 -9.835 1.838 1.00 0.40 H new ATOM 0 HG12 VAL A 22 -2.198 -8.670 0.861 1.00 0.40 H new ATOM 0 HG13 VAL A 22 -2.346 -8.660 2.634 1.00 0.40 H new ATOM 0 HG21 VAL A 22 -2.402 -11.694 2.960 1.00 0.38 H new ATOM 0 HG22 VAL A 22 -3.549 -10.606 3.776 1.00 0.38 H new ATOM 0 HG23 VAL A 22 -4.154 -11.944 2.771 1.00 0.38 H new ATOM 298 N GLU A 23 -4.985 -7.199 1.958 1.00 0.29 N ATOM 299 CA GLU A 23 -5.064 -5.803 1.576 1.00 0.36 C ATOM 300 C GLU A 23 -3.903 -4.990 2.112 1.00 0.27 C ATOM 301 O GLU A 23 -3.322 -5.293 3.155 1.00 0.37 O ATOM 302 CB GLU A 23 -6.354 -5.164 2.081 1.00 0.58 C ATOM 303 CG GLU A 23 -7.626 -5.760 1.510 1.00 0.96 C ATOM 304 CD GLU A 23 -8.858 -5.016 1.985 1.00 0.99 C ATOM 305 OE1 GLU A 23 -8.920 -3.784 1.817 1.00 1.06 O ATOM 306 OE2 GLU A 23 -9.770 -5.666 2.538 1.00 1.09 O ATOM 0 H GLU A 23 -5.243 -7.392 2.926 1.00 0.29 H new ATOM 0 HA GLU A 23 -5.035 -5.794 0.486 1.00 0.36 H new ATOM 0 HB2 GLU A 23 -6.385 -5.251 3.167 1.00 0.58 H new ATOM 0 HB3 GLU A 23 -6.331 -4.100 1.847 1.00 0.58 H new ATOM 0 HG2 GLU A 23 -7.583 -5.734 0.421 1.00 0.96 H new ATOM 0 HG3 GLU A 23 -7.699 -6.808 1.801 1.00 0.96 H new ATOM 313 N ILE A 24 -3.594 -3.951 1.368 1.00 0.25 N ATOM 314 CA ILE A 24 -2.688 -2.899 1.776 1.00 0.24 C ATOM 315 C ILE A 24 -3.373 -1.586 1.421 1.00 0.29 C ATOM 316 O ILE A 24 -4.014 -1.497 0.377 1.00 0.54 O ATOM 317 CB ILE A 24 -1.327 -2.988 1.035 1.00 0.27 C ATOM 318 CG1 ILE A 24 -0.644 -4.346 1.275 1.00 0.26 C ATOM 319 CG2 ILE A 24 -0.411 -1.845 1.454 1.00 0.32 C ATOM 320 CD1 ILE A 24 -0.241 -4.590 2.718 1.00 0.27 C ATOM 0 H ILE A 24 -3.978 -3.810 0.434 1.00 0.25 H new ATOM 0 HA ILE A 24 -2.474 -2.983 2.842 1.00 0.24 H new ATOM 0 HB ILE A 24 -1.525 -2.900 -0.033 1.00 0.27 H new ATOM 0 HG12 ILE A 24 -1.319 -5.141 0.958 1.00 0.26 H new ATOM 0 HG13 ILE A 24 0.243 -4.411 0.645 1.00 0.26 H new ATOM 0 HG21 ILE A 24 0.538 -1.926 0.923 1.00 0.32 H new ATOM 0 HG22 ILE A 24 -0.883 -0.893 1.211 1.00 0.32 H new ATOM 0 HG23 ILE A 24 -0.232 -1.897 2.528 1.00 0.32 H new ATOM 0 HD11 ILE A 24 0.233 -5.568 2.803 1.00 0.27 H new ATOM 0 HD12 ILE A 24 0.460 -3.818 3.036 1.00 0.27 H new ATOM 0 HD13 ILE A 24 -1.126 -4.560 3.353 1.00 0.27 H new ATOM 332 N GLN A 25 -3.320 -0.596 2.285 1.00 0.21 N ATOM 333 CA GLN A 25 -3.932 0.683 1.978 1.00 0.22 C ATOM 334 C GLN A 25 -3.139 1.819 2.560 1.00 0.20 C ATOM 335 O GLN A 25 -2.614 1.726 3.669 1.00 0.23 O ATOM 336 CB GLN A 25 -5.377 0.724 2.487 1.00 0.27 C ATOM 337 CG GLN A 25 -6.039 2.095 2.425 1.00 0.29 C ATOM 338 CD GLN A 25 -6.086 2.859 3.749 1.00 0.36 C ATOM 339 OE1 GLN A 25 -5.043 2.775 4.564 1.00 0.64 O flip ATOM 340 NE2 GLN A 25 -7.054 3.567 4.012 1.00 0.30 N flip ATOM 0 H GLN A 25 -2.865 -0.648 3.197 1.00 0.21 H new ATOM 0 HA GLN A 25 -3.940 0.798 0.894 1.00 0.22 H new ATOM 0 HB2 GLN A 25 -5.973 0.022 1.903 1.00 0.27 H new ATOM 0 HB3 GLN A 25 -5.393 0.375 3.519 1.00 0.27 H new ATOM 0 HG2 GLN A 25 -5.509 2.703 1.692 1.00 0.29 H new ATOM 0 HG3 GLN A 25 -7.058 1.972 2.059 1.00 0.29 H new ATOM 0 HE21 GLN A 25 -7.843 3.613 3.367 1.00 0.30 H new ATOM 0 HE22 GLN A 25 -7.069 4.109 4.876 1.00 0.30 H new ATOM 349 N LEU A 26 -3.067 2.895 1.810 1.00 0.19 N ATOM 350 CA LEU A 26 -2.533 4.118 2.334 1.00 0.18 C ATOM 351 C LEU A 26 -3.613 5.178 2.321 1.00 0.22 C ATOM 352 O LEU A 26 -4.452 5.212 1.429 1.00 0.31 O ATOM 353 CB LEU A 26 -1.307 4.605 1.550 1.00 0.22 C ATOM 354 CG LEU A 26 0.036 3.980 1.941 1.00 0.28 C ATOM 355 CD1 LEU A 26 0.345 4.239 3.407 1.00 0.77 C ATOM 356 CD2 LEU A 26 0.056 2.491 1.647 1.00 0.85 C ATOM 0 H LEU A 26 -3.372 2.942 0.838 1.00 0.19 H new ATOM 0 HA LEU A 26 -2.202 3.928 3.355 1.00 0.18 H new ATOM 0 HB2 LEU A 26 -1.479 4.413 0.491 1.00 0.22 H new ATOM 0 HB3 LEU A 26 -1.230 5.686 1.670 1.00 0.22 H new ATOM 0 HG LEU A 26 0.810 4.452 1.337 1.00 0.28 H new ATOM 0 HD11 LEU A 26 1.303 3.786 3.662 1.00 0.77 H new ATOM 0 HD12 LEU A 26 0.393 5.313 3.585 1.00 0.77 H new ATOM 0 HD13 LEU A 26 -0.439 3.803 4.027 1.00 0.77 H new ATOM 0 HD21 LEU A 26 1.022 2.076 1.935 1.00 0.85 H new ATOM 0 HD22 LEU A 26 -0.734 1.998 2.213 1.00 0.85 H new ATOM 0 HD23 LEU A 26 -0.105 2.328 0.581 1.00 0.85 H new ATOM 368 N PRO A 27 -3.612 6.050 3.322 1.00 0.21 N ATOM 369 CA PRO A 27 -4.568 7.149 3.416 1.00 0.25 C ATOM 370 C PRO A 27 -4.133 8.339 2.578 1.00 0.26 C ATOM 371 O PRO A 27 -4.646 9.439 2.738 1.00 0.35 O ATOM 372 CB PRO A 27 -4.506 7.515 4.886 1.00 0.27 C ATOM 373 CG PRO A 27 -3.083 7.250 5.249 1.00 0.25 C ATOM 374 CD PRO A 27 -2.683 6.033 4.466 1.00 0.22 C ATOM 0 HA PRO A 27 -5.560 6.874 3.059 1.00 0.25 H new ATOM 0 HB2 PRO A 27 -4.775 8.558 5.052 1.00 0.27 H new ATOM 0 HB3 PRO A 27 -5.191 6.910 5.480 1.00 0.27 H new ATOM 0 HG2 PRO A 27 -2.450 8.102 4.999 1.00 0.25 H new ATOM 0 HG3 PRO A 27 -2.978 7.078 6.320 1.00 0.25 H new ATOM 0 HD2 PRO A 27 -1.644 6.086 4.142 1.00 0.22 H new ATOM 0 HD3 PRO A 27 -2.787 5.122 5.056 1.00 0.22 H new ATOM 382 N SER A 28 -3.145 8.103 1.726 1.00 0.22 N ATOM 383 CA SER A 28 -2.564 9.117 0.847 1.00 0.25 C ATOM 384 C SER A 28 -1.795 10.179 1.621 1.00 0.25 C ATOM 385 O SER A 28 -0.681 10.508 1.252 1.00 0.31 O ATOM 386 CB SER A 28 -3.624 9.783 -0.035 1.00 0.35 C ATOM 387 OG SER A 28 -3.024 10.496 -1.102 1.00 0.91 O ATOM 0 H SER A 28 -2.714 7.184 1.622 1.00 0.22 H new ATOM 0 HA SER A 28 -1.860 8.588 0.204 1.00 0.25 H new ATOM 0 HB2 SER A 28 -4.298 9.025 -0.434 1.00 0.35 H new ATOM 0 HB3 SER A 28 -4.228 10.462 0.567 1.00 0.35 H new ATOM 0 HG SER A 28 -2.455 9.890 -1.621 1.00 0.91 H new ATOM 393 N ASN A 29 -2.378 10.666 2.711 1.00 0.29 N ATOM 394 CA ASN A 29 -1.820 11.775 3.491 1.00 0.36 C ATOM 395 C ASN A 29 -1.280 12.860 2.575 1.00 0.42 C ATOM 396 O ASN A 29 -0.080 12.978 2.363 1.00 0.48 O ATOM 397 CB ASN A 29 -0.757 11.318 4.508 1.00 0.42 C ATOM 398 CG ASN A 29 0.193 10.237 4.019 1.00 0.60 C ATOM 399 OD1 ASN A 29 -0.197 8.980 4.201 1.00 1.39 O flip ATOM 400 ND2 ASN A 29 1.267 10.519 3.499 1.00 0.39 N flip ATOM 0 H ASN A 29 -3.256 10.304 3.084 1.00 0.29 H new ATOM 0 HA ASN A 29 -2.639 12.193 4.076 1.00 0.36 H new ATOM 0 HB2 ASN A 29 -0.169 12.186 4.808 1.00 0.42 H new ATOM 0 HB3 ASN A 29 -1.266 10.954 5.401 1.00 0.42 H new ATOM 0 HD21 ASN A 29 1.533 11.496 3.376 1.00 0.39 H new ATOM 0 HD22 ASN A 29 1.894 9.777 3.190 1.00 0.39 H new ATOM 407 N PRO A 30 -2.192 13.683 2.038 1.00 0.55 N ATOM 408 CA PRO A 30 -1.884 14.643 0.972 1.00 0.66 C ATOM 409 C PRO A 30 -0.898 15.704 1.426 1.00 0.72 C ATOM 410 O PRO A 30 -1.223 16.567 2.247 1.00 0.82 O ATOM 411 CB PRO A 30 -3.249 15.264 0.643 1.00 0.83 C ATOM 412 CG PRO A 30 -4.238 14.309 1.216 1.00 0.82 C ATOM 413 CD PRO A 30 -3.595 13.770 2.449 1.00 0.75 C ATOM 0 HA PRO A 30 -1.409 14.168 0.114 1.00 0.66 H new ATOM 0 HB2 PRO A 30 -3.352 16.255 1.085 1.00 0.83 H new ATOM 0 HB3 PRO A 30 -3.385 15.379 -0.432 1.00 0.83 H new ATOM 0 HG2 PRO A 30 -5.178 14.809 1.449 1.00 0.82 H new ATOM 0 HG3 PRO A 30 -4.468 13.510 0.511 1.00 0.82 H new ATOM 0 HD2 PRO A 30 -3.731 14.432 3.304 1.00 0.75 H new ATOM 0 HD3 PRO A 30 -4.000 12.798 2.731 1.00 0.75 H new ATOM 421 N THR A 31 0.307 15.631 0.894 1.00 0.73 N ATOM 422 CA THR A 31 1.362 16.535 1.298 1.00 0.84 C ATOM 423 C THR A 31 2.236 16.941 0.114 1.00 1.10 C ATOM 424 O THR A 31 2.863 16.096 -0.522 1.00 1.83 O ATOM 425 CB THR A 31 2.215 15.900 2.428 1.00 0.96 C ATOM 426 OG1 THR A 31 3.433 16.632 2.621 1.00 1.60 O ATOM 427 CG2 THR A 31 2.521 14.426 2.148 1.00 0.81 C ATOM 0 H THR A 31 0.578 14.954 0.181 1.00 0.73 H new ATOM 0 HA THR A 31 0.898 17.442 1.684 1.00 0.84 H new ATOM 0 HB THR A 31 1.626 15.951 3.344 1.00 0.96 H new ATOM 0 HG1 THR A 31 3.955 16.216 3.339 1.00 1.60 H new ATOM 0 HG21 THR A 31 3.120 14.018 2.962 1.00 0.81 H new ATOM 0 HG22 THR A 31 1.587 13.869 2.070 1.00 0.81 H new ATOM 0 HG23 THR A 31 3.074 14.341 1.213 1.00 0.81 H new ATOM 435 N THR A 32 2.235 18.249 -0.198 1.00 1.19 N ATOM 436 CA THR A 32 3.060 18.819 -1.276 1.00 1.43 C ATOM 437 C THR A 32 2.522 18.466 -2.671 1.00 1.47 C ATOM 438 O THR A 32 2.467 19.306 -3.571 1.00 2.05 O ATOM 439 CB THR A 32 4.525 18.338 -1.158 1.00 1.62 C ATOM 440 OG1 THR A 32 5.059 18.711 0.118 1.00 2.36 O ATOM 441 CG2 THR A 32 5.393 18.911 -2.268 1.00 1.32 C ATOM 0 H THR A 32 1.663 18.939 0.289 1.00 1.19 H new ATOM 0 HA THR A 32 3.017 19.902 -1.160 1.00 1.43 H new ATOM 0 HB THR A 32 4.530 17.252 -1.255 1.00 1.62 H new ATOM 0 HG1 THR A 32 5.986 18.402 0.187 1.00 2.36 H new ATOM 0 HG21 THR A 32 6.415 18.551 -2.153 1.00 1.32 H new ATOM 0 HG22 THR A 32 5.003 18.593 -3.235 1.00 1.32 H new ATOM 0 HG23 THR A 32 5.383 20.000 -2.213 1.00 1.32 H new ATOM 449 N GLY A 33 2.123 17.226 -2.815 1.00 1.30 N ATOM 450 CA GLY A 33 1.736 16.662 -4.082 1.00 1.26 C ATOM 451 C GLY A 33 1.758 15.181 -3.944 1.00 1.01 C ATOM 452 O GLY A 33 1.047 14.636 -3.105 1.00 1.27 O ATOM 0 H GLY A 33 2.057 16.568 -2.038 1.00 1.30 H new ATOM 0 HA2 GLY A 33 0.741 17.005 -4.365 1.00 1.26 H new ATOM 0 HA3 GLY A 33 2.419 16.983 -4.868 1.00 1.26 H new ATOM 456 N PHE A 34 2.601 14.540 -4.730 1.00 0.86 N ATOM 457 CA PHE A 34 2.921 13.138 -4.527 1.00 0.88 C ATOM 458 C PHE A 34 1.684 12.252 -4.670 1.00 0.79 C ATOM 459 O PHE A 34 0.581 12.724 -4.958 1.00 1.11 O ATOM 460 CB PHE A 34 3.550 12.930 -3.141 1.00 1.25 C ATOM 461 CG PHE A 34 4.725 13.825 -2.823 1.00 1.50 C ATOM 462 CD1 PHE A 34 5.469 14.425 -3.827 1.00 1.69 C ATOM 463 CD2 PHE A 34 5.081 14.066 -1.506 1.00 1.95 C ATOM 464 CE1 PHE A 34 6.540 15.242 -3.526 1.00 1.94 C ATOM 465 CE2 PHE A 34 6.152 14.881 -1.198 1.00 2.22 C ATOM 466 CZ PHE A 34 6.884 15.471 -2.210 1.00 2.08 C ATOM 0 H PHE A 34 3.080 14.970 -5.521 1.00 0.86 H new ATOM 0 HA PHE A 34 3.636 12.850 -5.298 1.00 0.88 H new ATOM 0 HB2 PHE A 34 2.781 13.086 -2.384 1.00 1.25 H new ATOM 0 HB3 PHE A 34 3.873 11.892 -3.059 1.00 1.25 H new ATOM 0 HD1 PHE A 34 5.207 14.251 -4.860 1.00 1.69 H new ATOM 0 HD2 PHE A 34 4.513 13.610 -0.709 1.00 1.95 H new ATOM 0 HE1 PHE A 34 7.109 15.702 -4.321 1.00 1.94 H new ATOM 0 HE2 PHE A 34 6.417 15.057 -0.166 1.00 2.22 H new ATOM 0 HZ PHE A 34 7.722 16.109 -1.972 1.00 2.08 H new ATOM 476 N ALA A 35 1.915 10.960 -4.530 1.00 0.44 N ATOM 477 CA ALA A 35 0.866 9.961 -4.468 1.00 0.37 C ATOM 478 C ALA A 35 1.521 8.624 -4.164 1.00 0.30 C ATOM 479 O ALA A 35 2.655 8.388 -4.599 1.00 0.30 O ATOM 480 CB ALA A 35 0.093 9.885 -5.778 1.00 0.44 C ATOM 0 H ALA A 35 2.854 10.569 -4.455 1.00 0.44 H new ATOM 0 HA ALA A 35 0.150 10.227 -3.690 1.00 0.37 H new ATOM 0 HB1 ALA A 35 -0.686 9.127 -5.697 1.00 0.44 H new ATOM 0 HB2 ALA A 35 -0.363 10.852 -5.988 1.00 0.44 H new ATOM 0 HB3 ALA A 35 0.774 9.621 -6.587 1.00 0.44 H new ATOM 486 N TRP A 36 0.855 7.770 -3.394 1.00 0.26 N ATOM 487 CA TRP A 36 1.459 6.505 -3.013 1.00 0.21 C ATOM 488 C TRP A 36 1.409 5.514 -4.163 1.00 0.27 C ATOM 489 O TRP A 36 0.381 4.887 -4.425 1.00 0.43 O ATOM 490 CB TRP A 36 0.798 5.862 -1.791 1.00 0.20 C ATOM 491 CG TRP A 36 0.923 6.618 -0.506 1.00 0.18 C ATOM 492 CD1 TRP A 36 0.052 7.528 0.017 1.00 0.22 C ATOM 493 CD2 TRP A 36 1.979 6.488 0.449 1.00 0.15 C ATOM 494 NE1 TRP A 36 0.497 7.956 1.241 1.00 0.21 N ATOM 495 CE2 TRP A 36 1.676 7.335 1.528 1.00 0.17 C ATOM 496 CE3 TRP A 36 3.150 5.732 0.495 1.00 0.13 C ATOM 497 CZ2 TRP A 36 2.496 7.444 2.642 1.00 0.16 C ATOM 498 CZ3 TRP A 36 3.969 5.845 1.600 1.00 0.13 C ATOM 499 CH2 TRP A 36 3.638 6.691 2.666 1.00 0.14 C ATOM 0 H TRP A 36 -0.084 7.928 -3.029 1.00 0.26 H new ATOM 0 HA TRP A 36 2.491 6.741 -2.754 1.00 0.21 H new ATOM 0 HB2 TRP A 36 -0.261 5.723 -2.006 1.00 0.20 H new ATOM 0 HB3 TRP A 36 1.228 4.870 -1.650 1.00 0.20 H new ATOM 0 HD1 TRP A 36 -0.856 7.863 -0.463 1.00 0.22 H new ATOM 0 HE1 TRP A 36 0.022 8.631 1.841 1.00 0.21 H new ATOM 0 HE3 TRP A 36 3.411 5.071 -0.318 1.00 0.13 H new ATOM 0 HZ2 TRP A 36 2.242 8.100 3.461 1.00 0.16 H new ATOM 0 HZ3 TRP A 36 4.882 5.270 1.644 1.00 0.13 H new ATOM 0 HH2 TRP A 36 4.295 6.750 3.521 1.00 0.14 H new ATOM 510 N TYR A 37 2.516 5.403 -4.858 1.00 0.27 N ATOM 511 CA TYR A 37 2.715 4.338 -5.816 1.00 0.34 C ATOM 512 C TYR A 37 3.672 3.344 -5.206 1.00 0.39 C ATOM 513 O TYR A 37 4.098 3.529 -4.081 1.00 0.78 O ATOM 514 CB TYR A 37 3.293 4.881 -7.125 1.00 0.53 C ATOM 515 CG TYR A 37 2.284 5.594 -7.989 1.00 0.61 C ATOM 516 CD1 TYR A 37 2.035 6.959 -7.850 1.00 0.90 C ATOM 517 CD2 TYR A 37 1.577 4.889 -8.948 1.00 1.42 C ATOM 518 CE1 TYR A 37 1.104 7.594 -8.650 1.00 1.47 C ATOM 519 CE2 TYR A 37 0.646 5.515 -9.749 1.00 2.10 C ATOM 520 CZ TYR A 37 0.411 6.868 -9.596 1.00 2.04 C ATOM 521 OH TYR A 37 -0.513 7.496 -10.399 1.00 2.78 O ATOM 0 H TYR A 37 3.304 6.046 -4.777 1.00 0.27 H new ATOM 0 HA TYR A 37 1.760 3.866 -6.047 1.00 0.34 H new ATOM 0 HB2 TYR A 37 4.108 5.567 -6.894 1.00 0.53 H new ATOM 0 HB3 TYR A 37 3.723 4.055 -7.691 1.00 0.53 H new ATOM 0 HD1 TYR A 37 2.576 7.527 -7.108 1.00 0.90 H new ATOM 0 HD2 TYR A 37 1.758 3.831 -9.071 1.00 1.42 H new ATOM 0 HE1 TYR A 37 0.920 8.652 -8.535 1.00 1.47 H new ATOM 0 HE2 TYR A 37 0.103 4.951 -10.493 1.00 2.10 H new ATOM 0 HH TYR A 37 -0.911 6.843 -11.012 1.00 2.78 H new ATOM 531 N PHE A 38 3.995 2.282 -5.906 1.00 0.26 N ATOM 532 CA PHE A 38 5.109 1.459 -5.485 1.00 0.25 C ATOM 533 C PHE A 38 6.403 2.229 -5.673 1.00 0.32 C ATOM 534 O PHE A 38 7.047 2.621 -4.705 1.00 0.38 O ATOM 535 CB PHE A 38 5.152 0.163 -6.265 1.00 0.27 C ATOM 536 CG PHE A 38 4.703 -1.025 -5.470 1.00 0.26 C ATOM 537 CD1 PHE A 38 5.581 -1.671 -4.620 1.00 0.33 C ATOM 538 CD2 PHE A 38 3.409 -1.505 -5.582 1.00 0.33 C ATOM 539 CE1 PHE A 38 5.182 -2.769 -3.893 1.00 0.41 C ATOM 540 CE2 PHE A 38 3.002 -2.609 -4.858 1.00 0.41 C ATOM 541 CZ PHE A 38 3.850 -3.208 -3.987 1.00 0.43 C ATOM 0 H PHE A 38 3.516 1.971 -6.751 1.00 0.26 H new ATOM 0 HA PHE A 38 4.983 1.210 -4.431 1.00 0.25 H new ATOM 0 HB2 PHE A 38 4.522 0.259 -7.149 1.00 0.27 H new ATOM 0 HB3 PHE A 38 6.170 -0.008 -6.616 1.00 0.27 H new ATOM 0 HD1 PHE A 38 6.594 -1.309 -4.525 1.00 0.33 H new ATOM 0 HD2 PHE A 38 2.711 -1.011 -6.242 1.00 0.33 H new ATOM 0 HE1 PHE A 38 5.884 -3.288 -3.257 1.00 0.41 H new ATOM 0 HE2 PHE A 38 2.002 -2.997 -4.987 1.00 0.41 H new ATOM 0 HZ PHE A 38 3.503 -4.021 -3.366 1.00 0.43 H new ATOM 551 N GLU A 39 6.773 2.454 -6.926 1.00 0.40 N ATOM 552 CA GLU A 39 7.919 3.296 -7.235 1.00 0.51 C ATOM 553 C GLU A 39 7.594 4.234 -8.393 1.00 0.51 C ATOM 554 O GLU A 39 8.485 4.861 -8.968 1.00 0.61 O ATOM 555 CB GLU A 39 9.152 2.442 -7.551 1.00 0.61 C ATOM 556 CG GLU A 39 8.985 1.526 -8.748 1.00 1.11 C ATOM 557 CD GLU A 39 10.159 0.588 -8.923 1.00 1.75 C ATOM 558 OE1 GLU A 39 11.245 1.054 -9.322 1.00 2.39 O ATOM 559 OE2 GLU A 39 10.005 -0.621 -8.646 1.00 2.19 O ATOM 0 H GLU A 39 6.298 2.067 -7.742 1.00 0.40 H new ATOM 0 HA GLU A 39 8.147 3.902 -6.358 1.00 0.51 H new ATOM 0 HB2 GLU A 39 10.001 3.102 -7.729 1.00 0.61 H new ATOM 0 HB3 GLU A 39 9.395 1.838 -6.677 1.00 0.61 H new ATOM 0 HG2 GLU A 39 8.071 0.943 -8.632 1.00 1.11 H new ATOM 0 HG3 GLU A 39 8.866 2.128 -9.649 1.00 1.11 H new ATOM 566 N GLY A 40 6.309 4.333 -8.726 1.00 0.51 N ATOM 567 CA GLY A 40 5.879 5.276 -9.745 1.00 0.55 C ATOM 568 C GLY A 40 5.393 4.603 -11.009 1.00 0.56 C ATOM 569 O GLY A 40 6.175 3.993 -11.731 1.00 0.73 O ATOM 0 H GLY A 40 5.560 3.779 -8.310 1.00 0.51 H new ATOM 0 HA2 GLY A 40 5.080 5.898 -9.342 1.00 0.55 H new ATOM 0 HA3 GLY A 40 6.708 5.940 -9.990 1.00 0.55 H new ATOM 573 N GLY A 41 4.093 4.718 -11.270 1.00 0.55 N ATOM 574 CA GLY A 41 3.504 4.139 -12.470 1.00 0.70 C ATOM 575 C GLY A 41 3.505 2.621 -12.459 1.00 0.61 C ATOM 576 O GLY A 41 3.107 1.987 -13.434 1.00 0.70 O ATOM 0 H GLY A 41 3.431 5.206 -10.667 1.00 0.55 H new ATOM 0 HA2 GLY A 41 2.479 4.495 -12.573 1.00 0.70 H new ATOM 0 HA3 GLY A 41 4.053 4.491 -13.343 1.00 0.70 H new ATOM 580 N THR A 42 3.946 2.040 -11.354 1.00 0.53 N ATOM 581 CA THR A 42 4.063 0.596 -11.246 1.00 0.51 C ATOM 582 C THR A 42 3.635 0.085 -9.898 1.00 0.43 C ATOM 583 O THR A 42 3.799 0.763 -8.879 1.00 0.44 O ATOM 584 CB THR A 42 5.485 0.096 -11.481 1.00 0.67 C ATOM 585 OG1 THR A 42 6.436 0.979 -10.868 1.00 1.13 O ATOM 586 CG2 THR A 42 5.779 -0.057 -12.959 1.00 0.92 C ATOM 0 H THR A 42 4.229 2.549 -10.517 1.00 0.53 H new ATOM 0 HA THR A 42 3.402 0.215 -12.025 1.00 0.51 H new ATOM 0 HB THR A 42 5.573 -0.888 -11.020 1.00 0.67 H new ATOM 0 HG1 THR A 42 7.343 0.644 -11.026 1.00 1.13 H new ATOM 0 HG21 THR A 42 6.800 -0.415 -13.092 1.00 0.92 H new ATOM 0 HG22 THR A 42 5.084 -0.774 -13.396 1.00 0.92 H new ATOM 0 HG23 THR A 42 5.665 0.907 -13.454 1.00 0.92 H new ATOM 594 N LYS A 43 3.029 -1.084 -9.915 1.00 0.49 N ATOM 595 CA LYS A 43 2.798 -1.835 -8.705 1.00 0.46 C ATOM 596 C LYS A 43 2.988 -3.325 -8.968 1.00 0.55 C ATOM 597 O LYS A 43 2.411 -3.882 -9.907 1.00 0.75 O ATOM 598 CB LYS A 43 1.402 -1.561 -8.139 1.00 0.58 C ATOM 599 CG LYS A 43 0.249 -1.901 -9.075 1.00 1.15 C ATOM 600 CD LYS A 43 0.062 -0.859 -10.170 1.00 1.41 C ATOM 601 CE LYS A 43 -0.477 -1.491 -11.441 1.00 1.96 C ATOM 602 NZ LYS A 43 -0.727 -0.484 -12.505 1.00 2.52 N ATOM 0 H LYS A 43 2.686 -1.535 -10.763 1.00 0.49 H new ATOM 0 HA LYS A 43 3.526 -1.513 -7.960 1.00 0.46 H new ATOM 0 HB2 LYS A 43 1.282 -2.131 -7.217 1.00 0.58 H new ATOM 0 HB3 LYS A 43 1.335 -0.506 -7.873 1.00 0.58 H new ATOM 0 HG2 LYS A 43 0.430 -2.874 -9.531 1.00 1.15 H new ATOM 0 HG3 LYS A 43 -0.671 -1.986 -8.497 1.00 1.15 H new ATOM 0 HD2 LYS A 43 -0.624 -0.085 -9.826 1.00 1.41 H new ATOM 0 HD3 LYS A 43 1.014 -0.371 -10.378 1.00 1.41 H new ATOM 0 HE2 LYS A 43 0.233 -2.234 -11.805 1.00 1.96 H new ATOM 0 HE3 LYS A 43 -1.404 -2.019 -11.218 1.00 1.96 H new ATOM 0 HZ1 LYS A 43 -1.094 -0.960 -13.354 1.00 2.52 H new ATOM 0 HZ2 LYS A 43 -1.424 0.211 -12.169 1.00 2.52 H new ATOM 0 HZ3 LYS A 43 0.162 0.003 -12.738 1.00 2.52 H new ATOM 616 N GLU A 44 3.811 -3.962 -8.157 1.00 0.48 N ATOM 617 CA GLU A 44 4.013 -5.396 -8.252 1.00 0.60 C ATOM 618 C GLU A 44 3.860 -6.055 -6.887 1.00 0.49 C ATOM 619 O GLU A 44 4.214 -5.477 -5.859 1.00 0.54 O ATOM 620 CB GLU A 44 5.394 -5.720 -8.840 1.00 0.83 C ATOM 621 CG GLU A 44 6.570 -5.188 -8.025 1.00 0.92 C ATOM 622 CD GLU A 44 6.858 -3.721 -8.279 1.00 1.48 C ATOM 623 OE1 GLU A 44 6.288 -2.860 -7.579 1.00 2.30 O ATOM 624 OE2 GLU A 44 7.667 -3.423 -9.180 1.00 1.80 O ATOM 0 H GLU A 44 4.353 -3.507 -7.422 1.00 0.48 H new ATOM 0 HA GLU A 44 3.250 -5.794 -8.921 1.00 0.60 H new ATOM 0 HB2 GLU A 44 5.491 -6.802 -8.931 1.00 0.83 H new ATOM 0 HB3 GLU A 44 5.451 -5.309 -9.848 1.00 0.83 H new ATOM 0 HG2 GLU A 44 6.364 -5.333 -6.965 1.00 0.92 H new ATOM 0 HG3 GLU A 44 7.460 -5.772 -8.259 1.00 0.92 H new ATOM 631 N SER A 45 3.320 -7.256 -6.883 1.00 0.61 N ATOM 632 CA SER A 45 3.160 -8.019 -5.662 1.00 0.55 C ATOM 633 C SER A 45 4.092 -9.227 -5.703 1.00 0.80 C ATOM 634 O SER A 45 4.212 -9.890 -6.730 1.00 1.15 O ATOM 635 CB SER A 45 1.705 -8.476 -5.508 1.00 0.83 C ATOM 636 OG SER A 45 1.507 -9.143 -4.268 1.00 1.61 O ATOM 0 H SER A 45 2.981 -7.729 -7.721 1.00 0.61 H new ATOM 0 HA SER A 45 3.414 -7.393 -4.807 1.00 0.55 H new ATOM 0 HB2 SER A 45 1.041 -7.614 -5.571 1.00 0.83 H new ATOM 0 HB3 SER A 45 1.441 -9.142 -6.329 1.00 0.83 H new ATOM 0 HG SER A 45 1.748 -8.543 -3.532 1.00 1.61 H new ATOM 642 N PRO A 46 4.785 -9.511 -4.596 1.00 0.85 N ATOM 643 CA PRO A 46 5.669 -10.674 -4.504 1.00 1.17 C ATOM 644 C PRO A 46 4.897 -11.978 -4.687 1.00 1.12 C ATOM 645 O PRO A 46 3.869 -12.191 -4.036 1.00 1.88 O ATOM 646 CB PRO A 46 6.251 -10.578 -3.087 1.00 1.50 C ATOM 647 CG PRO A 46 6.040 -9.161 -2.675 1.00 1.39 C ATOM 648 CD PRO A 46 4.777 -8.724 -3.358 1.00 0.92 C ATOM 0 HA PRO A 46 6.435 -10.677 -5.280 1.00 1.17 H new ATOM 0 HB2 PRO A 46 5.748 -11.265 -2.407 1.00 1.50 H new ATOM 0 HB3 PRO A 46 7.310 -10.838 -3.077 1.00 1.50 H new ATOM 0 HG2 PRO A 46 5.949 -9.077 -1.592 1.00 1.39 H new ATOM 0 HG3 PRO A 46 6.883 -8.537 -2.973 1.00 1.39 H new ATOM 0 HD2 PRO A 46 3.896 -8.934 -2.751 1.00 0.92 H new ATOM 0 HD3 PRO A 46 4.777 -7.653 -3.560 1.00 0.92 H new ATOM 656 N ASN A 47 5.393 -12.822 -5.595 1.00 1.01 N ATOM 657 CA ASN A 47 4.800 -14.132 -5.886 1.00 1.08 C ATOM 658 C ASN A 47 3.483 -14.011 -6.651 1.00 0.97 C ATOM 659 O ASN A 47 2.605 -14.868 -6.525 1.00 1.25 O ATOM 660 CB ASN A 47 4.592 -14.952 -4.608 1.00 1.23 C ATOM 661 CG ASN A 47 5.895 -15.426 -3.998 1.00 1.53 C ATOM 662 OD1 ASN A 47 6.869 -15.684 -4.702 1.00 2.43 O ATOM 663 ND2 ASN A 47 5.926 -15.543 -2.680 1.00 1.23 N ATOM 0 H ASN A 47 6.222 -12.616 -6.153 1.00 1.01 H new ATOM 0 HA ASN A 47 5.512 -14.656 -6.524 1.00 1.08 H new ATOM 0 HB2 ASN A 47 4.052 -14.349 -3.878 1.00 1.23 H new ATOM 0 HB3 ASN A 47 3.966 -15.815 -4.833 1.00 1.23 H new ATOM 0 HD21 ASN A 47 6.778 -15.856 -2.216 1.00 1.23 H new ATOM 0 HD22 ASN A 47 5.097 -15.320 -2.129 1.00 1.23 H new ATOM 670 N GLU A 48 3.348 -12.970 -7.469 1.00 0.86 N ATOM 671 CA GLU A 48 2.143 -12.797 -8.278 1.00 0.93 C ATOM 672 C GLU A 48 2.224 -13.625 -9.570 1.00 0.93 C ATOM 673 O GLU A 48 1.887 -13.156 -10.660 1.00 1.53 O ATOM 674 CB GLU A 48 1.906 -11.313 -8.589 1.00 1.24 C ATOM 675 CG GLU A 48 2.977 -10.659 -9.447 1.00 1.89 C ATOM 676 CD GLU A 48 2.550 -9.295 -9.951 1.00 2.65 C ATOM 677 OE1 GLU A 48 2.542 -8.335 -9.160 1.00 3.26 O ATOM 678 OE2 GLU A 48 2.191 -9.185 -11.141 1.00 2.99 O ATOM 0 H GLU A 48 4.050 -12.240 -7.589 1.00 0.86 H new ATOM 0 HA GLU A 48 1.293 -13.162 -7.702 1.00 0.93 H new ATOM 0 HB2 GLU A 48 0.945 -11.212 -9.093 1.00 1.24 H new ATOM 0 HB3 GLU A 48 1.831 -10.767 -7.648 1.00 1.24 H new ATOM 0 HG2 GLU A 48 3.895 -10.560 -8.867 1.00 1.89 H new ATOM 0 HG3 GLU A 48 3.204 -11.304 -10.296 1.00 1.89 H new ATOM 685 N SER A 49 2.644 -14.875 -9.423 1.00 0.94 N ATOM 686 CA SER A 49 2.861 -15.764 -10.556 1.00 1.13 C ATOM 687 C SER A 49 1.550 -16.384 -11.035 1.00 1.05 C ATOM 688 O SER A 49 1.449 -16.866 -12.164 1.00 1.48 O ATOM 689 CB SER A 49 3.836 -16.862 -10.144 1.00 1.39 C ATOM 690 OG SER A 49 4.860 -16.337 -9.314 1.00 2.06 O ATOM 0 H SER A 49 2.843 -15.300 -8.517 1.00 0.94 H new ATOM 0 HA SER A 49 3.275 -15.185 -11.381 1.00 1.13 H new ATOM 0 HB2 SER A 49 3.301 -17.651 -9.615 1.00 1.39 H new ATOM 0 HB3 SER A 49 4.277 -17.316 -11.032 1.00 1.39 H new ATOM 0 HG SER A 49 5.475 -17.056 -9.058 1.00 2.06 H new ATOM 696 N MET A 50 0.551 -16.367 -10.166 1.00 0.77 N ATOM 697 CA MET A 50 -0.761 -16.937 -10.471 1.00 0.69 C ATOM 698 C MET A 50 -1.857 -16.027 -9.944 1.00 0.60 C ATOM 699 O MET A 50 -2.922 -15.881 -10.544 1.00 0.66 O ATOM 700 CB MET A 50 -0.896 -18.329 -9.857 1.00 0.68 C ATOM 701 CG MET A 50 -0.519 -18.396 -8.384 1.00 0.66 C ATOM 702 SD MET A 50 -0.735 -20.039 -7.681 1.00 1.25 S ATOM 703 CE MET A 50 -0.052 -19.791 -6.042 1.00 1.10 C ATOM 0 H MET A 50 0.622 -15.961 -9.233 1.00 0.77 H new ATOM 0 HA MET A 50 -0.859 -17.025 -11.553 1.00 0.69 H new ATOM 0 HB2 MET A 50 -1.925 -18.668 -9.974 1.00 0.68 H new ATOM 0 HB3 MET A 50 -0.267 -19.023 -10.414 1.00 0.68 H new ATOM 0 HG2 MET A 50 0.520 -18.089 -8.266 1.00 0.66 H new ATOM 0 HG3 MET A 50 -1.127 -17.684 -7.826 1.00 0.66 H new ATOM 0 HE1 MET A 50 -0.271 -20.660 -5.421 1.00 1.10 H new ATOM 0 HE2 MET A 50 1.028 -19.659 -6.114 1.00 1.10 H new ATOM 0 HE3 MET A 50 -0.497 -18.903 -5.593 1.00 1.10 H new ATOM 713 N PHE A 51 -1.572 -15.429 -8.805 1.00 0.52 N ATOM 714 CA PHE A 51 -2.456 -14.477 -8.171 1.00 0.44 C ATOM 715 C PHE A 51 -1.871 -13.077 -8.355 1.00 0.51 C ATOM 716 O PHE A 51 -0.717 -12.957 -8.745 1.00 0.74 O ATOM 717 CB PHE A 51 -2.617 -14.867 -6.702 1.00 0.37 C ATOM 718 CG PHE A 51 -3.743 -15.837 -6.463 1.00 0.38 C ATOM 719 CD1 PHE A 51 -3.690 -17.117 -6.993 1.00 0.60 C ATOM 720 CD2 PHE A 51 -4.845 -15.478 -5.701 1.00 0.40 C ATOM 721 CE1 PHE A 51 -4.712 -18.018 -6.770 1.00 0.73 C ATOM 722 CE2 PHE A 51 -5.873 -16.375 -5.476 1.00 0.49 C ATOM 723 CZ PHE A 51 -5.842 -17.611 -6.035 1.00 0.61 C ATOM 0 H PHE A 51 -0.708 -15.594 -8.288 1.00 0.52 H new ATOM 0 HA PHE A 51 -3.449 -14.480 -8.620 1.00 0.44 H new ATOM 0 HB2 PHE A 51 -1.686 -15.308 -6.346 1.00 0.37 H new ATOM 0 HB3 PHE A 51 -2.790 -13.967 -6.111 1.00 0.37 H new ATOM 0 HD1 PHE A 51 -2.839 -17.413 -7.588 1.00 0.60 H new ATOM 0 HD2 PHE A 51 -4.901 -14.486 -5.278 1.00 0.40 H new ATOM 0 HE1 PHE A 51 -4.645 -19.025 -7.155 1.00 0.73 H new ATOM 0 HE2 PHE A 51 -6.706 -16.090 -4.851 1.00 0.49 H new ATOM 0 HZ PHE A 51 -6.681 -18.280 -5.917 1.00 0.61 H new ATOM 733 N THR A 52 -2.640 -12.025 -8.102 1.00 0.47 N ATOM 734 CA THR A 52 -2.219 -10.693 -8.525 1.00 0.61 C ATOM 735 C THR A 52 -2.805 -9.581 -7.644 1.00 0.49 C ATOM 736 O THR A 52 -3.717 -9.809 -6.844 1.00 0.75 O ATOM 737 CB THR A 52 -2.595 -10.448 -10.003 1.00 1.10 C ATOM 738 OG1 THR A 52 -1.829 -9.358 -10.530 1.00 1.41 O ATOM 739 CG2 THR A 52 -4.082 -10.156 -10.162 1.00 1.46 C ATOM 0 H THR A 52 -3.537 -12.063 -7.618 1.00 0.47 H new ATOM 0 HA THR A 52 -1.135 -10.658 -8.415 1.00 0.61 H new ATOM 0 HB THR A 52 -2.368 -11.358 -10.559 1.00 1.10 H new ATOM 0 HG1 THR A 52 -2.072 -9.210 -11.468 1.00 1.41 H new ATOM 0 HG21 THR A 52 -4.309 -9.989 -11.215 1.00 1.46 H new ATOM 0 HG22 THR A 52 -4.661 -11.004 -9.796 1.00 1.46 H new ATOM 0 HG23 THR A 52 -4.341 -9.266 -9.589 1.00 1.46 H new ATOM 747 N VAL A 53 -2.255 -8.380 -7.805 1.00 0.46 N ATOM 748 CA VAL A 53 -2.639 -7.217 -7.010 1.00 0.44 C ATOM 749 C VAL A 53 -3.544 -6.260 -7.804 1.00 0.49 C ATOM 750 O VAL A 53 -3.360 -6.060 -9.007 1.00 0.76 O ATOM 751 CB VAL A 53 -1.376 -6.447 -6.539 1.00 0.67 C ATOM 752 CG1 VAL A 53 -0.446 -6.162 -7.710 1.00 1.00 C ATOM 753 CG2 VAL A 53 -1.745 -5.145 -5.839 1.00 1.31 C ATOM 0 H VAL A 53 -1.528 -8.186 -8.493 1.00 0.46 H new ATOM 0 HA VAL A 53 -3.195 -7.584 -6.147 1.00 0.44 H new ATOM 0 HB VAL A 53 -0.857 -7.084 -5.823 1.00 0.67 H new ATOM 0 HG11 VAL A 53 0.431 -5.622 -7.355 1.00 1.00 H new ATOM 0 HG12 VAL A 53 -0.134 -7.103 -8.164 1.00 1.00 H new ATOM 0 HG13 VAL A 53 -0.969 -5.557 -8.451 1.00 1.00 H new ATOM 0 HG21 VAL A 53 -0.837 -4.632 -5.523 1.00 1.31 H new ATOM 0 HG22 VAL A 53 -2.301 -4.507 -6.526 1.00 1.31 H new ATOM 0 HG23 VAL A 53 -2.361 -5.363 -4.967 1.00 1.31 H new ATOM 763 N GLU A 54 -4.530 -5.694 -7.117 1.00 0.45 N ATOM 764 CA GLU A 54 -5.398 -4.664 -7.677 1.00 0.52 C ATOM 765 C GLU A 54 -5.209 -3.357 -6.904 1.00 0.46 C ATOM 766 O GLU A 54 -5.120 -3.358 -5.675 1.00 0.59 O ATOM 767 CB GLU A 54 -6.866 -5.104 -7.625 1.00 0.71 C ATOM 768 CG GLU A 54 -7.331 -5.539 -6.241 1.00 1.35 C ATOM 769 CD GLU A 54 -8.637 -4.890 -5.825 1.00 1.86 C ATOM 770 OE1 GLU A 54 -9.140 -4.020 -6.570 1.00 2.45 O ATOM 771 OE2 GLU A 54 -9.187 -5.262 -4.766 1.00 2.18 O ATOM 0 H GLU A 54 -4.751 -5.938 -6.151 1.00 0.45 H new ATOM 0 HA GLU A 54 -5.128 -4.507 -8.721 1.00 0.52 H new ATOM 0 HB2 GLU A 54 -7.494 -4.281 -7.967 1.00 0.71 H new ATOM 0 HB3 GLU A 54 -7.013 -5.928 -8.323 1.00 0.71 H new ATOM 0 HG2 GLU A 54 -7.449 -6.622 -6.227 1.00 1.35 H new ATOM 0 HG3 GLU A 54 -6.560 -5.293 -5.511 1.00 1.35 H new ATOM 778 N ASN A 55 -5.153 -2.247 -7.617 1.00 0.49 N ATOM 779 CA ASN A 55 -4.845 -0.963 -6.996 1.00 0.46 C ATOM 780 C ASN A 55 -6.065 -0.041 -6.987 1.00 0.46 C ATOM 781 O ASN A 55 -7.019 -0.251 -7.738 1.00 0.65 O ATOM 782 CB ASN A 55 -3.679 -0.285 -7.720 1.00 0.62 C ATOM 783 CG ASN A 55 -3.991 0.058 -9.167 1.00 1.21 C ATOM 784 OD1 ASN A 55 -4.495 1.141 -9.468 1.00 1.84 O ATOM 785 ND2 ASN A 55 -3.678 -0.851 -10.075 1.00 1.93 N ATOM 0 H ASN A 55 -5.315 -2.204 -8.623 1.00 0.49 H new ATOM 0 HA ASN A 55 -4.559 -1.155 -5.962 1.00 0.46 H new ATOM 0 HB2 ASN A 55 -3.410 0.627 -7.187 1.00 0.62 H new ATOM 0 HB3 ASN A 55 -2.809 -0.941 -7.688 1.00 0.62 H new ATOM 0 HD21 ASN A 55 -3.853 -0.666 -11.063 1.00 1.93 H new ATOM 0 HD22 ASN A 55 -3.262 -1.737 -9.788 1.00 1.93 H new ATOM 792 N LYS A 56 -6.048 0.950 -6.098 1.00 0.42 N ATOM 793 CA LYS A 56 -7.093 1.967 -6.030 1.00 0.43 C ATOM 794 C LYS A 56 -6.563 3.211 -5.333 1.00 0.46 C ATOM 795 O LYS A 56 -6.217 3.155 -4.163 1.00 0.53 O ATOM 796 CB LYS A 56 -8.335 1.461 -5.278 1.00 0.55 C ATOM 797 CG LYS A 56 -8.073 0.866 -3.908 1.00 1.03 C ATOM 798 CD LYS A 56 -7.608 -0.578 -3.957 1.00 0.62 C ATOM 799 CE LYS A 56 -8.685 -1.529 -4.462 1.00 1.26 C ATOM 800 NZ LYS A 56 -8.929 -1.426 -5.931 1.00 1.42 N ATOM 0 H LYS A 56 -5.309 1.070 -5.405 1.00 0.42 H new ATOM 0 HA LYS A 56 -7.384 2.203 -7.053 1.00 0.43 H new ATOM 0 HB2 LYS A 56 -9.034 2.290 -5.167 1.00 0.55 H new ATOM 0 HB3 LYS A 56 -8.829 0.709 -5.893 1.00 0.55 H new ATOM 0 HG2 LYS A 56 -7.319 1.466 -3.398 1.00 1.03 H new ATOM 0 HG3 LYS A 56 -8.985 0.926 -3.313 1.00 1.03 H new ATOM 0 HD2 LYS A 56 -6.733 -0.651 -4.603 1.00 0.62 H new ATOM 0 HD3 LYS A 56 -7.295 -0.888 -2.960 1.00 0.62 H new ATOM 0 HE2 LYS A 56 -8.397 -2.552 -4.220 1.00 1.26 H new ATOM 0 HE3 LYS A 56 -9.616 -1.326 -3.932 1.00 1.26 H new ATOM 0 HZ1 LYS A 56 -9.006 -2.380 -6.338 1.00 1.42 H new ATOM 0 HZ2 LYS A 56 -9.813 -0.905 -6.100 1.00 1.42 H new ATOM 0 HZ3 LYS A 56 -8.138 -0.921 -6.380 1.00 1.42 H new ATOM 814 N TYR A 57 -6.511 4.333 -6.025 1.00 0.48 N ATOM 815 CA TYR A 57 -5.945 5.536 -5.432 1.00 0.56 C ATOM 816 C TYR A 57 -6.962 6.658 -5.478 1.00 0.57 C ATOM 817 O TYR A 57 -7.245 7.210 -6.541 1.00 0.71 O ATOM 818 CB TYR A 57 -4.666 5.978 -6.132 1.00 0.69 C ATOM 819 CG TYR A 57 -3.770 4.858 -6.618 1.00 0.54 C ATOM 820 CD1 TYR A 57 -3.403 3.838 -5.755 1.00 0.61 C ATOM 821 CD2 TYR A 57 -3.314 4.802 -7.934 1.00 0.91 C ATOM 822 CE1 TYR A 57 -2.602 2.797 -6.176 1.00 0.98 C ATOM 823 CE2 TYR A 57 -2.515 3.761 -8.364 1.00 1.19 C ATOM 824 CZ TYR A 57 -2.090 2.845 -7.541 1.00 1.19 C ATOM 825 OH TYR A 57 -1.364 1.720 -7.907 1.00 1.66 O ATOM 0 H TYR A 57 -6.847 4.440 -6.982 1.00 0.48 H new ATOM 0 HA TYR A 57 -5.691 5.301 -4.398 1.00 0.56 H new ATOM 0 HB2 TYR A 57 -4.936 6.601 -6.985 1.00 0.69 H new ATOM 0 HB3 TYR A 57 -4.096 6.605 -5.447 1.00 0.69 H new ATOM 0 HD1 TYR A 57 -3.751 3.858 -4.733 1.00 0.61 H new ATOM 0 HD2 TYR A 57 -3.589 5.583 -8.627 1.00 0.91 H new ATOM 0 HE1 TYR A 57 -2.362 1.975 -5.518 1.00 0.98 H new ATOM 0 HE2 TYR A 57 -2.236 3.705 -9.406 1.00 1.19 H new ATOM 0 HH TYR A 57 -0.864 1.387 -7.133 1.00 1.66 H new ATOM 835 N PHE A 58 -7.529 6.981 -4.332 1.00 0.52 N ATOM 836 CA PHE A 58 -8.575 7.974 -4.272 1.00 0.60 C ATOM 837 C PHE A 58 -8.240 9.084 -3.286 1.00 0.73 C ATOM 838 O PHE A 58 -8.313 8.886 -2.078 1.00 0.80 O ATOM 839 CB PHE A 58 -9.881 7.306 -3.877 1.00 0.67 C ATOM 840 CG PHE A 58 -11.064 8.034 -4.407 1.00 0.96 C ATOM 841 CD1 PHE A 58 -11.322 8.013 -5.759 1.00 1.19 C ATOM 842 CD2 PHE A 58 -11.899 8.745 -3.568 1.00 1.56 C ATOM 843 CE1 PHE A 58 -12.405 8.692 -6.280 1.00 1.65 C ATOM 844 CE2 PHE A 58 -12.985 9.429 -4.076 1.00 2.14 C ATOM 845 CZ PHE A 58 -13.240 9.403 -5.435 1.00 2.08 C ATOM 0 H PHE A 58 -7.281 6.569 -3.433 1.00 0.52 H new ATOM 0 HA PHE A 58 -8.672 8.428 -5.258 1.00 0.60 H new ATOM 0 HB2 PHE A 58 -9.890 6.281 -4.248 1.00 0.67 H new ATOM 0 HB3 PHE A 58 -9.946 7.252 -2.790 1.00 0.67 H new ATOM 0 HD1 PHE A 58 -10.670 7.460 -6.419 1.00 1.19 H new ATOM 0 HD2 PHE A 58 -11.701 8.766 -2.507 1.00 1.56 H new ATOM 0 HE1 PHE A 58 -12.600 8.669 -7.342 1.00 1.65 H new ATOM 0 HE2 PHE A 58 -13.634 9.983 -3.414 1.00 2.14 H new ATOM 0 HZ PHE A 58 -14.089 9.936 -5.836 1.00 2.08 H new ATOM 990 N GLY A 69 -6.401 11.226 1.797 1.00 1.49 N ATOM 991 CA GLY A 69 -6.922 10.483 0.685 1.00 1.05 C ATOM 992 C GLY A 69 -7.130 9.027 1.044 1.00 0.84 C ATOM 993 O GLY A 69 -7.376 8.696 2.201 1.00 1.12 O ATOM 0 HA2 GLY A 69 -7.868 10.919 0.365 1.00 1.05 H new ATOM 0 HA3 GLY A 69 -6.235 10.557 -0.158 1.00 1.05 H new ATOM 997 N THR A 70 -6.988 8.169 0.055 1.00 0.52 N ATOM 998 CA THR A 70 -7.175 6.740 0.212 1.00 0.46 C ATOM 999 C THR A 70 -6.643 6.001 -1.004 1.00 0.39 C ATOM 1000 O THR A 70 -7.379 5.685 -1.935 1.00 0.44 O ATOM 1001 CB THR A 70 -8.655 6.373 0.422 1.00 0.58 C ATOM 1002 OG1 THR A 70 -9.510 7.425 -0.050 1.00 0.97 O ATOM 1003 CG2 THR A 70 -8.928 6.083 1.888 1.00 0.59 C ATOM 0 H THR A 70 -6.736 8.447 -0.893 1.00 0.52 H new ATOM 0 HA THR A 70 -6.620 6.440 1.101 1.00 0.46 H new ATOM 0 HB THR A 70 -8.870 5.473 -0.154 1.00 0.58 H new ATOM 0 HG1 THR A 70 -9.128 7.817 -0.863 1.00 0.97 H new ATOM 0 HG21 THR A 70 -9.979 5.825 2.018 1.00 0.59 H new ATOM 0 HG22 THR A 70 -8.307 5.250 2.216 1.00 0.59 H new ATOM 0 HG23 THR A 70 -8.694 6.966 2.483 1.00 0.59 H new ATOM 1011 N GLU A 71 -5.357 5.729 -0.984 1.00 0.34 N ATOM 1012 CA GLU A 71 -4.693 5.060 -2.087 1.00 0.34 C ATOM 1013 C GLU A 71 -4.223 3.690 -1.624 1.00 0.31 C ATOM 1014 O GLU A 71 -3.255 3.572 -0.878 1.00 0.31 O ATOM 1015 CB GLU A 71 -3.522 5.914 -2.576 1.00 0.36 C ATOM 1016 CG GLU A 71 -3.921 7.356 -2.854 1.00 0.47 C ATOM 1017 CD GLU A 71 -2.776 8.203 -3.367 1.00 0.49 C ATOM 1018 OE1 GLU A 71 -1.883 8.554 -2.567 1.00 0.53 O ATOM 1019 OE2 GLU A 71 -2.778 8.544 -4.567 1.00 0.81 O ATOM 0 H GLU A 71 -4.741 5.964 -0.206 1.00 0.34 H new ATOM 0 HA GLU A 71 -5.383 4.928 -2.920 1.00 0.34 H new ATOM 0 HB2 GLU A 71 -2.729 5.899 -1.828 1.00 0.36 H new ATOM 0 HB3 GLU A 71 -3.111 5.474 -3.485 1.00 0.36 H new ATOM 0 HG2 GLU A 71 -4.729 7.368 -3.585 1.00 0.47 H new ATOM 0 HG3 GLU A 71 -4.312 7.801 -1.939 1.00 0.47 H new ATOM 1026 N HIS A 72 -4.930 2.657 -2.046 1.00 0.31 N ATOM 1027 CA HIS A 72 -4.713 1.326 -1.514 1.00 0.32 C ATOM 1028 C HIS A 72 -4.091 0.407 -2.553 1.00 0.29 C ATOM 1029 O HIS A 72 -4.116 0.676 -3.753 1.00 0.36 O ATOM 1030 CB HIS A 72 -5.999 0.628 -1.042 1.00 0.40 C ATOM 1031 CG HIS A 72 -7.139 1.469 -0.549 1.00 0.38 C ATOM 1032 ND1 HIS A 72 -8.148 0.936 0.215 1.00 0.42 N ATOM 1033 CD2 HIS A 72 -7.476 2.757 -0.752 1.00 0.46 C ATOM 1034 CE1 HIS A 72 -9.051 1.854 0.450 1.00 0.49 C ATOM 1035 NE2 HIS A 72 -8.677 2.976 -0.127 1.00 0.53 N ATOM 0 H HIS A 72 -5.660 2.716 -2.756 1.00 0.31 H new ATOM 0 HA HIS A 72 -4.052 1.487 -0.662 1.00 0.32 H new ATOM 0 HB2 HIS A 72 -6.369 0.023 -1.870 1.00 0.40 H new ATOM 0 HB3 HIS A 72 -5.726 -0.060 -0.242 1.00 0.40 H new ATOM 0 HD1 HIS A 72 -8.188 -0.027 0.548 1.00 0.42 H new ATOM 0 HD2 HIS A 72 -6.904 3.486 -1.307 1.00 0.46 H new ATOM 0 HE1 HIS A 72 -9.955 1.714 1.024 1.00 0.49 H new ATOM 1044 N PHE A 73 -3.593 -0.712 -2.052 1.00 0.25 N ATOM 1045 CA PHE A 73 -3.002 -1.766 -2.852 1.00 0.25 C ATOM 1046 C PHE A 73 -3.498 -3.116 -2.345 1.00 0.25 C ATOM 1047 O PHE A 73 -3.058 -3.595 -1.307 1.00 0.30 O ATOM 1048 CB PHE A 73 -1.481 -1.692 -2.732 1.00 0.30 C ATOM 1049 CG PHE A 73 -0.871 -0.559 -3.509 1.00 0.43 C ATOM 1050 CD1 PHE A 73 -0.853 0.724 -2.991 1.00 0.75 C ATOM 1051 CD2 PHE A 73 -0.316 -0.777 -4.761 1.00 0.59 C ATOM 1052 CE1 PHE A 73 -0.294 1.767 -3.705 1.00 1.10 C ATOM 1053 CE2 PHE A 73 0.245 0.260 -5.479 1.00 0.88 C ATOM 1054 CZ PHE A 73 0.261 1.536 -4.943 1.00 1.13 C ATOM 0 H PHE A 73 -3.590 -0.915 -1.052 1.00 0.25 H new ATOM 0 HA PHE A 73 -3.287 -1.647 -3.897 1.00 0.25 H new ATOM 0 HB2 PHE A 73 -1.212 -1.587 -1.681 1.00 0.30 H new ATOM 0 HB3 PHE A 73 -1.051 -2.632 -3.078 1.00 0.30 H new ATOM 0 HD1 PHE A 73 -1.281 0.913 -2.017 1.00 0.75 H new ATOM 0 HD2 PHE A 73 -0.323 -1.772 -5.180 1.00 0.59 H new ATOM 0 HE1 PHE A 73 -0.293 2.764 -3.291 1.00 1.10 H new ATOM 0 HE2 PHE A 73 0.670 0.076 -6.455 1.00 0.88 H new ATOM 0 HZ PHE A 73 0.708 2.349 -5.495 1.00 1.13 H new ATOM 1064 N HIS A 74 -4.411 -3.734 -3.066 1.00 0.25 N ATOM 1065 CA HIS A 74 -5.003 -4.990 -2.615 1.00 0.30 C ATOM 1066 C HIS A 74 -4.394 -6.144 -3.371 1.00 0.31 C ATOM 1067 O HIS A 74 -4.602 -6.277 -4.569 1.00 0.50 O ATOM 1068 CB HIS A 74 -6.514 -5.017 -2.856 1.00 0.38 C ATOM 1069 CG HIS A 74 -7.328 -4.073 -2.029 1.00 0.37 C ATOM 1070 ND1 HIS A 74 -8.703 -4.063 -2.078 1.00 0.42 N ATOM 1071 CD2 HIS A 74 -6.978 -3.122 -1.128 1.00 0.40 C ATOM 1072 CE1 HIS A 74 -9.165 -3.157 -1.243 1.00 0.47 C ATOM 1073 NE2 HIS A 74 -8.141 -2.567 -0.649 1.00 0.45 N ATOM 0 H HIS A 74 -4.762 -3.395 -3.962 1.00 0.25 H new ATOM 0 HA HIS A 74 -4.806 -5.076 -1.546 1.00 0.30 H new ATOM 0 HB2 HIS A 74 -6.698 -4.798 -3.908 1.00 0.38 H new ATOM 0 HB3 HIS A 74 -6.873 -6.030 -2.674 1.00 0.38 H new ATOM 0 HD1 HIS A 74 -9.276 -4.665 -2.670 1.00 0.42 H new ATOM 0 HD2 HIS A 74 -5.973 -2.851 -0.840 1.00 0.40 H new ATOM 0 HE1 HIS A 74 -10.207 -2.932 -1.071 1.00 0.47 H new ATOM 1082 N VAL A 75 -3.665 -6.995 -2.685 1.00 0.25 N ATOM 1083 CA VAL A 75 -3.047 -8.113 -3.353 1.00 0.26 C ATOM 1084 C VAL A 75 -3.817 -9.393 -3.052 1.00 0.25 C ATOM 1085 O VAL A 75 -4.088 -9.740 -1.900 1.00 0.27 O ATOM 1086 CB VAL A 75 -1.547 -8.281 -2.983 1.00 0.33 C ATOM 1087 CG1 VAL A 75 -0.804 -6.958 -3.089 1.00 0.71 C ATOM 1088 CG2 VAL A 75 -1.373 -8.867 -1.597 1.00 0.87 C ATOM 0 H VAL A 75 -3.488 -6.936 -1.682 1.00 0.25 H new ATOM 0 HA VAL A 75 -3.084 -7.908 -4.423 1.00 0.26 H new ATOM 0 HB VAL A 75 -1.119 -8.980 -3.701 1.00 0.33 H new ATOM 0 HG11 VAL A 75 0.243 -7.106 -2.824 1.00 0.71 H new ATOM 0 HG12 VAL A 75 -0.871 -6.584 -4.111 1.00 0.71 H new ATOM 0 HG13 VAL A 75 -1.251 -6.234 -2.408 1.00 0.71 H new ATOM 0 HG21 VAL A 75 -0.311 -8.969 -1.376 1.00 0.87 H new ATOM 0 HG22 VAL A 75 -1.835 -8.207 -0.862 1.00 0.87 H new ATOM 0 HG23 VAL A 75 -1.848 -9.847 -1.554 1.00 0.87 H new ATOM 1098 N THR A 76 -4.222 -10.068 -4.094 1.00 0.28 N ATOM 1099 CA THR A 76 -4.826 -11.359 -3.939 1.00 0.32 C ATOM 1100 C THR A 76 -3.790 -12.384 -4.333 1.00 0.34 C ATOM 1101 O THR A 76 -3.513 -12.542 -5.510 1.00 0.39 O ATOM 1102 CB THR A 76 -6.062 -11.512 -4.844 1.00 0.40 C ATOM 1103 OG1 THR A 76 -6.830 -10.302 -4.831 1.00 0.46 O ATOM 1104 CG2 THR A 76 -6.935 -12.671 -4.386 1.00 0.45 C ATOM 0 H THR A 76 -4.144 -9.744 -5.058 1.00 0.28 H new ATOM 0 HA THR A 76 -5.154 -11.491 -2.908 1.00 0.32 H new ATOM 0 HB THR A 76 -5.716 -11.717 -5.857 1.00 0.40 H new ATOM 0 HG1 THR A 76 -7.614 -10.406 -5.410 1.00 0.46 H new ATOM 0 HG21 THR A 76 -7.801 -12.756 -5.043 1.00 0.45 H new ATOM 0 HG22 THR A 76 -6.360 -13.596 -4.422 1.00 0.45 H new ATOM 0 HG23 THR A 76 -7.271 -12.492 -3.365 1.00 0.45 H new ATOM 1112 N VAL A 77 -3.189 -13.036 -3.352 1.00 0.36 N ATOM 1113 CA VAL A 77 -2.128 -13.993 -3.616 1.00 0.41 C ATOM 1114 C VAL A 77 -1.989 -14.982 -2.472 1.00 0.45 C ATOM 1115 O VAL A 77 -1.922 -14.595 -1.310 1.00 0.60 O ATOM 1116 CB VAL A 77 -0.771 -13.286 -3.864 1.00 0.53 C ATOM 1117 CG1 VAL A 77 -0.419 -12.347 -2.717 1.00 0.90 C ATOM 1118 CG2 VAL A 77 0.337 -14.308 -4.081 1.00 1.04 C ATOM 0 H VAL A 77 -3.418 -12.920 -2.365 1.00 0.36 H new ATOM 0 HA VAL A 77 -2.404 -14.534 -4.521 1.00 0.41 H new ATOM 0 HB VAL A 77 -0.869 -12.686 -4.769 1.00 0.53 H new ATOM 0 HG11 VAL A 77 0.538 -11.866 -2.921 1.00 0.90 H new ATOM 0 HG12 VAL A 77 -1.193 -11.586 -2.619 1.00 0.90 H new ATOM 0 HG13 VAL A 77 -0.349 -12.916 -1.790 1.00 0.90 H new ATOM 0 HG21 VAL A 77 1.281 -13.790 -4.253 1.00 1.04 H new ATOM 0 HG22 VAL A 77 0.426 -14.941 -3.198 1.00 1.04 H new ATOM 0 HG23 VAL A 77 0.098 -14.925 -4.947 1.00 1.04 H new ATOM 1128 N LYS A 78 -1.965 -16.260 -2.800 1.00 0.39 N ATOM 1129 CA LYS A 78 -1.770 -17.284 -1.799 1.00 0.41 C ATOM 1130 C LYS A 78 -0.563 -18.150 -2.145 1.00 0.40 C ATOM 1131 O LYS A 78 -0.618 -19.005 -3.024 1.00 0.42 O ATOM 1132 CB LYS A 78 -3.047 -18.121 -1.609 1.00 0.48 C ATOM 1133 CG LYS A 78 -3.910 -18.296 -2.861 1.00 0.77 C ATOM 1134 CD LYS A 78 -3.337 -19.321 -3.831 1.00 0.61 C ATOM 1135 CE LYS A 78 -3.269 -20.712 -3.215 1.00 1.29 C ATOM 1136 NZ LYS A 78 -4.618 -21.309 -3.041 1.00 1.54 N ATOM 0 H LYS A 78 -2.078 -16.610 -3.751 1.00 0.39 H new ATOM 0 HA LYS A 78 -1.562 -16.801 -0.845 1.00 0.41 H new ATOM 0 HB2 LYS A 78 -2.763 -19.108 -1.243 1.00 0.48 H new ATOM 0 HB3 LYS A 78 -3.654 -17.656 -0.832 1.00 0.48 H new ATOM 0 HG2 LYS A 78 -4.913 -18.603 -2.566 1.00 0.77 H new ATOM 0 HG3 LYS A 78 -4.006 -17.336 -3.368 1.00 0.77 H new ATOM 0 HD2 LYS A 78 -3.952 -19.352 -4.731 1.00 0.61 H new ATOM 0 HD3 LYS A 78 -2.338 -19.011 -4.138 1.00 0.61 H new ATOM 0 HE2 LYS A 78 -2.664 -21.360 -3.849 1.00 1.29 H new ATOM 0 HE3 LYS A 78 -2.769 -20.656 -2.248 1.00 1.29 H new ATOM 0 HZ1 LYS A 78 -4.525 -22.275 -2.666 1.00 1.54 H new ATOM 0 HZ2 LYS A 78 -5.170 -20.731 -2.375 1.00 1.54 H new ATOM 0 HZ3 LYS A 78 -5.105 -21.340 -3.959 1.00 1.54 H new ATOM 1150 N ALA A 79 0.534 -17.895 -1.460 1.00 0.39 N ATOM 1151 CA ALA A 79 1.762 -18.650 -1.649 1.00 0.40 C ATOM 1152 C ALA A 79 2.714 -18.374 -0.504 1.00 0.43 C ATOM 1153 O ALA A 79 2.810 -17.238 -0.049 1.00 0.67 O ATOM 1154 CB ALA A 79 2.414 -18.301 -2.981 1.00 0.46 C ATOM 0 H ALA A 79 0.602 -17.160 -0.757 1.00 0.39 H new ATOM 0 HA ALA A 79 1.520 -19.713 -1.662 1.00 0.40 H new ATOM 0 HB1 ALA A 79 3.331 -18.878 -3.100 1.00 0.46 H new ATOM 0 HB2 ALA A 79 1.728 -18.537 -3.795 1.00 0.46 H new ATOM 0 HB3 ALA A 79 2.650 -17.237 -3.003 1.00 0.46 H new ATOM 1160 N ALA A 80 3.406 -19.412 -0.044 1.00 0.34 N ATOM 1161 CA ALA A 80 4.315 -19.303 1.092 1.00 0.33 C ATOM 1162 C ALA A 80 5.489 -18.383 0.781 1.00 0.34 C ATOM 1163 O ALA A 80 6.545 -18.825 0.324 1.00 0.44 O ATOM 1164 CB ALA A 80 4.813 -20.679 1.505 1.00 0.37 C ATOM 0 H ALA A 80 3.353 -20.348 -0.446 1.00 0.34 H new ATOM 0 HA ALA A 80 3.761 -18.864 1.922 1.00 0.33 H new ATOM 0 HB1 ALA A 80 5.490 -20.581 2.354 1.00 0.37 H new ATOM 0 HB2 ALA A 80 3.965 -21.303 1.787 1.00 0.37 H new ATOM 0 HB3 ALA A 80 5.341 -21.140 0.671 1.00 0.37 H new ATOM 1170 N GLY A 81 5.288 -17.103 1.032 1.00 0.28 N ATOM 1171 CA GLY A 81 6.308 -16.109 0.788 1.00 0.29 C ATOM 1172 C GLY A 81 6.090 -14.902 1.653 1.00 0.25 C ATOM 1173 O GLY A 81 5.023 -14.741 2.228 1.00 0.26 O ATOM 0 H GLY A 81 4.417 -16.728 1.408 1.00 0.28 H new ATOM 0 HA2 GLY A 81 7.292 -16.533 0.989 1.00 0.29 H new ATOM 0 HA3 GLY A 81 6.295 -15.817 -0.262 1.00 0.29 H new ATOM 1177 N THR A 82 7.069 -14.040 1.746 1.00 0.26 N ATOM 1178 CA THR A 82 6.904 -12.855 2.545 1.00 0.25 C ATOM 1179 C THR A 82 6.603 -11.681 1.639 1.00 0.25 C ATOM 1180 O THR A 82 7.223 -11.508 0.587 1.00 0.30 O ATOM 1181 CB THR A 82 8.146 -12.555 3.400 1.00 0.32 C ATOM 1182 OG1 THR A 82 8.782 -13.780 3.782 1.00 0.40 O ATOM 1183 CG2 THR A 82 7.743 -11.786 4.650 1.00 0.36 C ATOM 0 H THR A 82 7.975 -14.133 1.286 1.00 0.26 H new ATOM 0 HA THR A 82 6.074 -13.024 3.231 1.00 0.25 H new ATOM 0 HB THR A 82 8.840 -11.953 2.813 1.00 0.32 H new ATOM 0 HG1 THR A 82 9.573 -13.582 4.325 1.00 0.40 H new ATOM 0 HG21 THR A 82 8.629 -11.577 5.250 1.00 0.36 H new ATOM 0 HG22 THR A 82 7.270 -10.847 4.363 1.00 0.36 H new ATOM 0 HG23 THR A 82 7.041 -12.382 5.234 1.00 0.36 H new ATOM 1191 N HIS A 83 5.640 -10.879 2.039 1.00 0.24 N ATOM 1192 CA HIS A 83 5.168 -9.798 1.215 1.00 0.25 C ATOM 1193 C HIS A 83 5.771 -8.499 1.718 1.00 0.24 C ATOM 1194 O HIS A 83 5.322 -7.933 2.714 1.00 0.24 O ATOM 1195 CB HIS A 83 3.631 -9.723 1.272 1.00 0.27 C ATOM 1196 CG HIS A 83 3.017 -8.900 0.183 1.00 0.31 C ATOM 1197 ND1 HIS A 83 3.143 -7.525 0.110 1.00 0.40 N ATOM 1198 CD2 HIS A 83 2.272 -9.263 -0.881 1.00 0.37 C ATOM 1199 CE1 HIS A 83 2.501 -7.081 -0.955 1.00 0.40 C ATOM 1200 NE2 HIS A 83 1.964 -8.117 -1.576 1.00 0.39 N ATOM 0 H HIS A 83 5.168 -10.960 2.939 1.00 0.24 H new ATOM 0 HA HIS A 83 5.468 -9.966 0.181 1.00 0.25 H new ATOM 0 HB2 HIS A 83 3.227 -10.734 1.220 1.00 0.27 H new ATOM 0 HB3 HIS A 83 3.334 -9.310 2.236 1.00 0.27 H new ATOM 0 HD1 HIS A 83 3.653 -6.944 0.775 1.00 0.40 H new ATOM 0 HD2 HIS A 83 1.973 -10.268 -1.139 1.00 0.37 H new ATOM 0 HE1 HIS A 83 2.427 -6.049 -1.265 1.00 0.40 H new ATOM 1209 N ALA A 84 6.781 -8.026 1.015 1.00 0.25 N ATOM 1210 CA ALA A 84 7.447 -6.795 1.383 1.00 0.25 C ATOM 1211 C ALA A 84 6.989 -5.688 0.462 1.00 0.25 C ATOM 1212 O ALA A 84 7.395 -5.614 -0.695 1.00 0.35 O ATOM 1213 CB ALA A 84 8.956 -6.966 1.304 1.00 0.31 C ATOM 0 H ALA A 84 7.159 -8.479 0.183 1.00 0.25 H new ATOM 0 HA ALA A 84 7.190 -6.536 2.410 1.00 0.25 H new ATOM 0 HB1 ALA A 84 9.443 -6.032 1.584 1.00 0.31 H new ATOM 0 HB2 ALA A 84 9.269 -7.757 1.986 1.00 0.31 H new ATOM 0 HB3 ALA A 84 9.239 -7.232 0.286 1.00 0.31 H new ATOM 1219 N VAL A 85 6.121 -4.839 0.977 1.00 0.22 N ATOM 1220 CA VAL A 85 5.533 -3.791 0.176 1.00 0.23 C ATOM 1221 C VAL A 85 6.114 -2.434 0.531 1.00 0.22 C ATOM 1222 O VAL A 85 5.884 -1.905 1.627 1.00 0.25 O ATOM 1223 CB VAL A 85 4.003 -3.786 0.331 1.00 0.26 C ATOM 1224 CG1 VAL A 85 3.603 -3.773 1.780 1.00 0.50 C ATOM 1225 CG2 VAL A 85 3.370 -2.632 -0.429 1.00 0.59 C ATOM 0 H VAL A 85 5.809 -4.857 1.948 1.00 0.22 H new ATOM 0 HA VAL A 85 5.774 -3.992 -0.868 1.00 0.23 H new ATOM 0 HB VAL A 85 3.626 -4.710 -0.108 1.00 0.26 H new ATOM 0 HG11 VAL A 85 2.516 -3.770 1.857 1.00 0.50 H new ATOM 0 HG12 VAL A 85 3.999 -4.660 2.275 1.00 0.50 H new ATOM 0 HG13 VAL A 85 4.004 -2.880 2.260 1.00 0.50 H new ATOM 0 HG21 VAL A 85 2.288 -2.659 -0.297 1.00 0.59 H new ATOM 0 HG22 VAL A 85 3.758 -1.688 -0.047 1.00 0.59 H new ATOM 0 HG23 VAL A 85 3.609 -2.720 -1.489 1.00 0.59 H new ATOM 1235 N ASN A 86 6.905 -1.906 -0.395 1.00 0.22 N ATOM 1236 CA ASN A 86 7.485 -0.577 -0.269 1.00 0.22 C ATOM 1237 C ASN A 86 6.778 0.363 -1.232 1.00 0.20 C ATOM 1238 O ASN A 86 7.024 0.329 -2.436 1.00 0.24 O ATOM 1239 CB ASN A 86 8.991 -0.586 -0.587 1.00 0.28 C ATOM 1240 CG ASN A 86 9.847 -1.327 0.431 1.00 0.85 C ATOM 1241 OD1 ASN A 86 9.318 -2.393 1.011 1.00 1.53 O flip ATOM 1242 ND2 ASN A 86 10.992 -0.954 0.677 1.00 0.94 N flip ATOM 0 H ASN A 86 7.162 -2.389 -1.256 1.00 0.22 H new ATOM 0 HA ASN A 86 7.357 -0.243 0.761 1.00 0.22 H new ATOM 0 HB2 ASN A 86 9.140 -1.040 -1.567 1.00 0.28 H new ATOM 0 HB3 ASN A 86 9.341 0.444 -0.656 1.00 0.28 H new ATOM 0 HD21 ASN A 86 11.370 -0.128 0.213 1.00 0.94 H new ATOM 0 HD22 ASN A 86 11.564 -1.470 1.345 1.00 0.94 H new ATOM 1249 N LEU A 87 5.903 1.193 -0.700 1.00 0.18 N ATOM 1250 CA LEU A 87 5.137 2.115 -1.521 1.00 0.19 C ATOM 1251 C LEU A 87 5.661 3.527 -1.348 1.00 0.18 C ATOM 1252 O LEU A 87 5.798 4.009 -0.234 1.00 0.18 O ATOM 1253 CB LEU A 87 3.655 2.052 -1.152 1.00 0.20 C ATOM 1254 CG LEU A 87 2.999 0.694 -1.378 1.00 0.21 C ATOM 1255 CD1 LEU A 87 1.619 0.654 -0.752 1.00 0.24 C ATOM 1256 CD2 LEU A 87 2.909 0.397 -2.856 1.00 0.22 C ATOM 0 H LEU A 87 5.703 1.249 0.299 1.00 0.18 H new ATOM 0 HA LEU A 87 5.247 1.825 -2.566 1.00 0.19 H new ATOM 0 HB2 LEU A 87 3.544 2.324 -0.102 1.00 0.20 H new ATOM 0 HB3 LEU A 87 3.118 2.801 -1.734 1.00 0.20 H new ATOM 0 HG LEU A 87 3.615 -0.068 -0.901 1.00 0.21 H new ATOM 0 HD11 LEU A 87 1.169 -0.324 -0.925 1.00 0.24 H new ATOM 0 HD12 LEU A 87 1.701 0.831 0.320 1.00 0.24 H new ATOM 0 HD13 LEU A 87 0.993 1.426 -1.201 1.00 0.24 H new ATOM 0 HD21 LEU A 87 2.439 -0.575 -3.004 1.00 0.22 H new ATOM 0 HD22 LEU A 87 2.313 1.167 -3.346 1.00 0.22 H new ATOM 0 HD23 LEU A 87 3.910 0.385 -3.286 1.00 0.22 H new ATOM 1268 N THR A 88 5.948 4.183 -2.446 1.00 0.21 N ATOM 1269 CA THR A 88 6.554 5.490 -2.417 1.00 0.21 C ATOM 1270 C THR A 88 5.519 6.571 -2.746 1.00 0.21 C ATOM 1271 O THR A 88 4.761 6.448 -3.703 1.00 0.29 O ATOM 1272 CB THR A 88 7.731 5.550 -3.411 1.00 0.25 C ATOM 1273 OG1 THR A 88 8.465 4.318 -3.349 1.00 0.29 O ATOM 1274 CG2 THR A 88 8.667 6.701 -3.071 1.00 0.29 C ATOM 0 H THR A 88 5.768 3.825 -3.384 1.00 0.21 H new ATOM 0 HA THR A 88 6.934 5.676 -1.412 1.00 0.21 H new ATOM 0 HB THR A 88 7.332 5.705 -4.413 1.00 0.25 H new ATOM 0 HG1 THR A 88 8.223 3.754 -4.113 1.00 0.29 H new ATOM 0 HG21 THR A 88 9.490 6.724 -3.785 1.00 0.29 H new ATOM 0 HG22 THR A 88 8.119 7.642 -3.119 1.00 0.29 H new ATOM 0 HG23 THR A 88 9.064 6.563 -2.065 1.00 0.29 H new ATOM 1282 N TYR A 89 5.475 7.601 -1.915 1.00 0.24 N ATOM 1283 CA TYR A 89 4.585 8.739 -2.109 1.00 0.27 C ATOM 1284 C TYR A 89 5.346 9.860 -2.812 1.00 0.27 C ATOM 1285 O TYR A 89 6.039 10.648 -2.164 1.00 0.30 O ATOM 1286 CB TYR A 89 4.064 9.212 -0.737 1.00 0.37 C ATOM 1287 CG TYR A 89 2.941 10.224 -0.785 1.00 0.45 C ATOM 1288 CD1 TYR A 89 1.711 9.892 -1.318 1.00 0.68 C ATOM 1289 CD2 TYR A 89 3.104 11.502 -0.278 1.00 1.00 C ATOM 1290 CE1 TYR A 89 0.673 10.799 -1.354 1.00 0.69 C ATOM 1291 CE2 TYR A 89 2.071 12.419 -0.313 1.00 1.11 C ATOM 1292 CZ TYR A 89 0.860 12.062 -0.853 1.00 0.68 C ATOM 1293 OH TYR A 89 -0.174 12.968 -0.881 1.00 0.80 O ATOM 0 H TYR A 89 6.059 7.673 -1.082 1.00 0.24 H new ATOM 0 HA TYR A 89 3.735 8.452 -2.729 1.00 0.27 H new ATOM 0 HB2 TYR A 89 3.723 8.341 -0.177 1.00 0.37 H new ATOM 0 HB3 TYR A 89 4.896 9.643 -0.180 1.00 0.37 H new ATOM 0 HD1 TYR A 89 1.559 8.899 -1.716 1.00 0.68 H new ATOM 0 HD2 TYR A 89 4.053 11.787 0.151 1.00 1.00 H new ATOM 0 HE1 TYR A 89 -0.281 10.517 -1.774 1.00 0.69 H new ATOM 0 HE2 TYR A 89 2.216 13.413 0.083 1.00 1.11 H new ATOM 0 HH TYR A 89 0.005 13.647 -1.564 1.00 0.80 H new ATOM 1303 N MET A 90 5.247 9.904 -4.144 1.00 0.29 N ATOM 1304 CA MET A 90 5.958 10.912 -4.940 1.00 0.34 C ATOM 1305 C MET A 90 5.030 11.565 -5.913 1.00 0.38 C ATOM 1306 O MET A 90 4.005 10.996 -6.267 1.00 0.47 O ATOM 1307 CB MET A 90 7.073 10.334 -5.788 1.00 0.37 C ATOM 1308 CG MET A 90 7.591 8.996 -5.341 1.00 0.36 C ATOM 1309 SD MET A 90 6.459 7.648 -5.712 1.00 0.65 S ATOM 1310 CE MET A 90 6.328 7.793 -7.485 1.00 0.54 C ATOM 0 H MET A 90 4.683 9.256 -4.694 1.00 0.29 H new ATOM 0 HA MET A 90 6.364 11.606 -4.205 1.00 0.34 H new ATOM 0 HB2 MET A 90 6.717 10.243 -6.814 1.00 0.37 H new ATOM 0 HB3 MET A 90 7.902 11.041 -5.800 1.00 0.37 H new ATOM 0 HG2 MET A 90 8.549 8.803 -5.824 1.00 0.36 H new ATOM 0 HG3 MET A 90 7.776 9.024 -4.267 1.00 0.36 H new ATOM 0 HE1 MET A 90 5.289 7.976 -7.759 1.00 0.54 H new ATOM 0 HE2 MET A 90 6.945 8.623 -7.829 1.00 0.54 H new ATOM 0 HE3 MET A 90 6.669 6.869 -7.952 1.00 0.54 H new ATOM 1320 N ARG A 91 5.412 12.757 -6.359 1.00 0.40 N ATOM 1321 CA ARG A 91 4.652 13.483 -7.358 1.00 0.49 C ATOM 1322 C ARG A 91 4.531 12.658 -8.619 1.00 0.58 C ATOM 1323 O ARG A 91 5.510 12.467 -9.331 1.00 0.65 O ATOM 1324 CB ARG A 91 5.303 14.830 -7.671 1.00 0.55 C ATOM 1325 CG ARG A 91 4.658 16.015 -6.965 1.00 0.67 C ATOM 1326 CD ARG A 91 5.259 17.336 -7.423 1.00 0.79 C ATOM 1327 NE ARG A 91 4.609 18.483 -6.794 1.00 1.37 N ATOM 1328 CZ ARG A 91 4.979 19.752 -6.982 1.00 1.71 C ATOM 1329 NH1 ARG A 91 5.940 20.047 -7.847 1.00 1.74 N ATOM 1330 NH2 ARG A 91 4.355 20.728 -6.332 1.00 2.59 N ATOM 0 H ARG A 91 6.251 13.240 -6.038 1.00 0.40 H new ATOM 0 HA ARG A 91 3.656 13.672 -6.957 1.00 0.49 H new ATOM 0 HB2 ARG A 91 6.356 14.785 -7.393 1.00 0.55 H new ATOM 0 HB3 ARG A 91 5.264 14.998 -8.747 1.00 0.55 H new ATOM 0 HG2 ARG A 91 3.586 16.016 -7.160 1.00 0.67 H new ATOM 0 HG3 ARG A 91 4.786 15.911 -5.888 1.00 0.67 H new ATOM 0 HD2 ARG A 91 6.324 17.350 -7.189 1.00 0.79 H new ATOM 0 HD3 ARG A 91 5.170 17.418 -8.506 1.00 0.79 H new ATOM 0 HE ARG A 91 3.822 18.303 -6.171 1.00 1.37 H new ATOM 0 HH11 ARG A 91 6.400 19.303 -8.372 1.00 1.74 H new ATOM 0 HH12 ARG A 91 6.219 21.018 -7.987 1.00 1.74 H new ATOM 0 HH21 ARG A 91 3.594 20.508 -5.690 1.00 2.59 H new ATOM 0 HH22 ARG A 91 4.637 21.698 -6.475 1.00 2.59 H new ATOM 1344 N PRO A 92 3.320 12.162 -8.875 1.00 0.67 N ATOM 1345 CA PRO A 92 3.006 11.243 -9.969 1.00 0.81 C ATOM 1346 C PRO A 92 3.746 11.523 -11.289 1.00 0.91 C ATOM 1347 O PRO A 92 4.150 10.596 -11.983 1.00 1.04 O ATOM 1348 CB PRO A 92 1.490 11.435 -10.167 1.00 0.92 C ATOM 1349 CG PRO A 92 1.005 12.302 -9.034 1.00 0.88 C ATOM 1350 CD PRO A 92 2.129 12.430 -8.062 1.00 0.72 C ATOM 0 HA PRO A 92 3.318 10.231 -9.711 1.00 0.81 H new ATOM 0 HB2 PRO A 92 1.283 11.905 -11.128 1.00 0.92 H new ATOM 0 HB3 PRO A 92 0.976 10.474 -10.165 1.00 0.92 H new ATOM 0 HG2 PRO A 92 0.702 13.282 -9.402 1.00 0.88 H new ATOM 0 HG3 PRO A 92 0.132 11.857 -8.556 1.00 0.88 H new ATOM 0 HD2 PRO A 92 2.163 13.424 -7.617 1.00 0.72 H new ATOM 0 HD3 PRO A 92 2.034 11.717 -7.243 1.00 0.72 H new ATOM 1358 N TRP A 93 3.924 12.795 -11.621 1.00 0.90 N ATOM 1359 CA TRP A 93 4.485 13.178 -12.914 1.00 1.03 C ATOM 1360 C TRP A 93 6.008 13.344 -12.884 1.00 1.03 C ATOM 1361 O TRP A 93 6.612 13.684 -13.901 1.00 1.17 O ATOM 1362 CB TRP A 93 3.830 14.475 -13.393 1.00 1.08 C ATOM 1363 CG TRP A 93 3.827 15.561 -12.356 1.00 0.98 C ATOM 1364 CD1 TRP A 93 4.796 16.496 -12.143 1.00 1.01 C ATOM 1365 CD2 TRP A 93 2.803 15.816 -11.389 1.00 0.93 C ATOM 1366 NE1 TRP A 93 4.436 17.320 -11.104 1.00 0.98 N ATOM 1367 CE2 TRP A 93 3.213 16.925 -10.625 1.00 0.94 C ATOM 1368 CE3 TRP A 93 1.577 15.217 -11.100 1.00 0.93 C ATOM 1369 CZ2 TRP A 93 2.437 17.441 -9.588 1.00 0.98 C ATOM 1370 CZ3 TRP A 93 0.810 15.726 -10.072 1.00 0.96 C ATOM 1371 CH2 TRP A 93 1.240 16.830 -9.327 1.00 0.99 C ATOM 0 H TRP A 93 3.689 13.580 -11.014 1.00 0.90 H new ATOM 0 HA TRP A 93 4.272 12.365 -13.608 1.00 1.03 H new ATOM 0 HB2 TRP A 93 4.354 14.832 -14.280 1.00 1.08 H new ATOM 0 HB3 TRP A 93 2.803 14.266 -13.692 1.00 1.08 H new ATOM 0 HD1 TRP A 93 5.713 16.577 -12.708 1.00 1.01 H new ATOM 0 HE1 TRP A 93 4.989 18.099 -10.747 1.00 0.98 H new ATOM 0 HE3 TRP A 93 1.233 14.368 -11.672 1.00 0.93 H new ATOM 0 HZ2 TRP A 93 2.768 18.292 -9.011 1.00 0.98 H new ATOM 0 HZ3 TRP A 93 -0.138 15.265 -9.838 1.00 0.96 H new ATOM 0 HH2 TRP A 93 0.615 17.207 -8.531 1.00 0.99 H new ATOM 1382 N THR A 94 6.634 13.106 -11.740 1.00 0.91 N ATOM 1383 CA THR A 94 8.086 13.240 -11.635 1.00 0.95 C ATOM 1384 C THR A 94 8.638 12.439 -10.451 1.00 0.86 C ATOM 1385 O THR A 94 9.408 11.496 -10.639 1.00 1.07 O ATOM 1386 CB THR A 94 8.519 14.732 -11.543 1.00 0.98 C ATOM 1387 OG1 THR A 94 9.928 14.837 -11.295 1.00 1.09 O ATOM 1388 CG2 THR A 94 7.754 15.484 -10.463 1.00 0.85 C ATOM 0 H THR A 94 6.168 12.822 -10.878 1.00 0.91 H new ATOM 0 HA THR A 94 8.513 12.826 -12.549 1.00 0.95 H new ATOM 0 HB THR A 94 8.284 15.189 -12.504 1.00 0.98 H new ATOM 0 HG1 THR A 94 10.181 15.782 -11.242 1.00 1.09 H new ATOM 0 HG21 THR A 94 8.089 16.521 -10.435 1.00 0.85 H new ATOM 0 HG22 THR A 94 6.687 15.453 -10.684 1.00 0.85 H new ATOM 0 HG23 THR A 94 7.937 15.017 -9.495 1.00 0.85 H new ATOM 1396 N GLY A 95 8.231 12.799 -9.243 1.00 0.64 N ATOM 1397 CA GLY A 95 8.669 12.080 -8.064 1.00 0.60 C ATOM 1398 C GLY A 95 10.069 12.425 -7.645 1.00 0.70 C ATOM 1399 O GLY A 95 11.041 11.846 -8.134 1.00 1.16 O ATOM 0 H GLY A 95 7.602 13.580 -9.057 1.00 0.64 H new ATOM 0 HA2 GLY A 95 7.987 12.295 -7.241 1.00 0.60 H new ATOM 0 HA3 GLY A 95 8.608 11.009 -8.256 1.00 0.60 H new ATOM 1403 N PRO A 96 10.195 13.389 -6.732 1.00 0.64 N ATOM 1404 CA PRO A 96 11.458 13.691 -6.083 1.00 0.90 C ATOM 1405 C PRO A 96 11.849 12.555 -5.152 1.00 0.98 C ATOM 1406 O PRO A 96 11.346 12.470 -4.033 1.00 1.17 O ATOM 1407 CB PRO A 96 11.162 14.966 -5.272 1.00 1.02 C ATOM 1408 CG PRO A 96 9.869 15.479 -5.808 1.00 1.20 C ATOM 1409 CD PRO A 96 9.119 14.267 -6.262 1.00 0.97 C ATOM 0 HA PRO A 96 12.279 13.821 -6.789 1.00 0.90 H new ATOM 0 HB2 PRO A 96 11.087 14.747 -4.207 1.00 1.02 H new ATOM 0 HB3 PRO A 96 11.957 15.702 -5.391 1.00 1.02 H new ATOM 0 HG2 PRO A 96 9.314 16.021 -5.043 1.00 1.20 H new ATOM 0 HG3 PRO A 96 10.033 16.172 -6.633 1.00 1.20 H new ATOM 0 HD2 PRO A 96 8.550 13.814 -5.450 1.00 0.97 H new ATOM 0 HD3 PRO A 96 8.410 14.502 -7.056 1.00 0.97 H new ATOM 1417 N SER A 97 12.708 11.667 -5.631 1.00 1.20 N ATOM 1418 CA SER A 97 13.225 10.582 -4.807 1.00 1.48 C ATOM 1419 C SER A 97 14.013 11.171 -3.645 1.00 1.31 C ATOM 1420 O SER A 97 14.169 10.554 -2.592 1.00 1.86 O ATOM 1421 CB SER A 97 14.109 9.653 -5.641 1.00 2.04 C ATOM 1422 OG SER A 97 13.413 9.178 -6.784 1.00 2.64 O ATOM 0 H SER A 97 13.063 11.676 -6.587 1.00 1.20 H new ATOM 0 HA SER A 97 12.394 9.994 -4.417 1.00 1.48 H new ATOM 0 HB2 SER A 97 15.008 10.184 -5.953 1.00 2.04 H new ATOM 0 HB3 SER A 97 14.433 8.809 -5.031 1.00 2.04 H new ATOM 0 HG SER A 97 13.999 8.588 -7.302 1.00 2.64 H new ATOM 1428 N HIS A 98 14.514 12.383 -3.867 1.00 1.20 N ATOM 1429 CA HIS A 98 15.122 13.185 -2.818 1.00 1.22 C ATOM 1430 C HIS A 98 14.124 13.447 -1.696 1.00 0.98 C ATOM 1431 O HIS A 98 14.507 13.561 -0.534 1.00 1.07 O ATOM 1432 CB HIS A 98 15.611 14.523 -3.396 1.00 1.58 C ATOM 1433 CG HIS A 98 16.084 15.510 -2.364 1.00 2.34 C ATOM 1434 ND1 HIS A 98 15.261 16.467 -1.800 1.00 3.02 N ATOM 1435 CD2 HIS A 98 17.300 15.684 -1.796 1.00 3.23 C ATOM 1436 CE1 HIS A 98 15.953 17.184 -0.934 1.00 3.95 C ATOM 1437 NE2 HIS A 98 17.191 16.730 -0.911 1.00 4.09 N ATOM 0 H HIS A 98 14.508 12.834 -4.782 1.00 1.20 H new ATOM 0 HA HIS A 98 15.970 12.634 -2.412 1.00 1.22 H new ATOM 0 HB2 HIS A 98 16.425 14.327 -4.094 1.00 1.58 H new ATOM 0 HB3 HIS A 98 14.801 14.975 -3.969 1.00 1.58 H new ATOM 0 HD1 HIS A 98 14.273 16.599 -2.019 1.00 3.02 H new ATOM 0 HD2 HIS A 98 18.190 15.108 -2.000 1.00 3.23 H new ATOM 0 HE1 HIS A 98 15.570 18.004 -0.344 1.00 3.95 H new ATOM 1446 N ASP A 99 12.847 13.551 -2.046 1.00 0.79 N ATOM 1447 CA ASP A 99 11.841 13.902 -1.088 1.00 0.79 C ATOM 1448 C ASP A 99 10.950 12.703 -0.782 1.00 0.77 C ATOM 1449 O ASP A 99 11.387 11.761 -0.121 1.00 1.35 O ATOM 1450 CB ASP A 99 11.040 15.073 -1.645 1.00 0.96 C ATOM 1451 CG ASP A 99 11.714 16.409 -1.395 1.00 1.18 C ATOM 1452 OD1 ASP A 99 12.610 16.792 -2.180 1.00 1.67 O ATOM 1453 OD2 ASP A 99 11.350 17.087 -0.411 1.00 1.35 O ATOM 0 H ASP A 99 12.497 13.394 -2.991 1.00 0.79 H new ATOM 0 HA ASP A 99 12.302 14.199 -0.146 1.00 0.79 H new ATOM 0 HB2 ASP A 99 10.899 14.936 -2.717 1.00 0.96 H new ATOM 0 HB3 ASP A 99 10.049 15.079 -1.192 1.00 0.96 H new ATOM 1458 N SER A 100 9.729 12.733 -1.321 1.00 0.51 N ATOM 1459 CA SER A 100 8.727 11.669 -1.153 1.00 0.45 C ATOM 1460 C SER A 100 8.516 11.228 0.309 1.00 0.46 C ATOM 1461 O SER A 100 9.081 11.790 1.248 1.00 0.69 O ATOM 1462 CB SER A 100 9.108 10.454 -2.016 1.00 0.55 C ATOM 1463 OG SER A 100 10.360 9.903 -1.640 1.00 1.39 O ATOM 0 H SER A 100 9.400 13.508 -1.896 1.00 0.51 H new ATOM 0 HA SER A 100 7.777 12.092 -1.481 1.00 0.45 H new ATOM 0 HB2 SER A 100 8.335 9.690 -1.927 1.00 0.55 H new ATOM 0 HB3 SER A 100 9.143 10.751 -3.064 1.00 0.55 H new ATOM 0 HG SER A 100 10.651 10.300 -0.792 1.00 1.39 H new ATOM 1469 N GLU A 101 7.627 10.255 0.476 1.00 0.35 N ATOM 1470 CA GLU A 101 7.512 9.492 1.719 1.00 0.40 C ATOM 1471 C GLU A 101 7.209 8.051 1.351 1.00 0.40 C ATOM 1472 O GLU A 101 6.419 7.807 0.456 1.00 0.68 O ATOM 1473 CB GLU A 101 6.406 10.037 2.634 1.00 0.46 C ATOM 1474 CG GLU A 101 6.330 9.300 3.967 1.00 0.62 C ATOM 1475 CD GLU A 101 5.177 9.742 4.842 1.00 1.06 C ATOM 1476 OE1 GLU A 101 5.121 10.937 5.204 1.00 1.19 O ATOM 1477 OE2 GLU A 101 4.292 8.913 5.136 1.00 1.91 O ATOM 0 H GLU A 101 6.964 9.971 -0.245 1.00 0.35 H new ATOM 0 HA GLU A 101 8.448 9.573 2.271 1.00 0.40 H new ATOM 0 HB2 GLU A 101 6.582 11.097 2.819 1.00 0.46 H new ATOM 0 HB3 GLU A 101 5.446 9.957 2.124 1.00 0.46 H new ATOM 0 HG2 GLU A 101 6.240 8.231 3.776 1.00 0.62 H new ATOM 0 HG3 GLU A 101 7.264 9.450 4.509 1.00 0.62 H new ATOM 1484 N ARG A 102 7.826 7.092 2.005 1.00 0.22 N ATOM 1485 CA ARG A 102 7.663 5.715 1.586 1.00 0.18 C ATOM 1486 C ARG A 102 7.091 4.856 2.701 1.00 0.17 C ATOM 1487 O ARG A 102 7.389 5.047 3.881 1.00 0.20 O ATOM 1488 CB ARG A 102 9.005 5.157 1.094 1.00 0.23 C ATOM 1489 CG ARG A 102 8.884 4.011 0.099 1.00 0.26 C ATOM 1490 CD ARG A 102 10.243 3.618 -0.456 1.00 0.36 C ATOM 1491 NE ARG A 102 10.149 2.691 -1.591 1.00 0.37 N ATOM 1492 CZ ARG A 102 11.179 1.981 -2.052 1.00 0.44 C ATOM 1493 NH1 ARG A 102 12.367 2.069 -1.463 1.00 0.62 N ATOM 1494 NH2 ARG A 102 11.026 1.184 -3.104 1.00 0.52 N ATOM 0 H ARG A 102 8.433 7.233 2.812 1.00 0.22 H new ATOM 0 HA ARG A 102 6.948 5.690 0.764 1.00 0.18 H new ATOM 0 HB2 ARG A 102 9.573 5.965 0.632 1.00 0.23 H new ATOM 0 HB3 ARG A 102 9.580 4.815 1.955 1.00 0.23 H new ATOM 0 HG2 ARG A 102 8.425 3.151 0.586 1.00 0.26 H new ATOM 0 HG3 ARG A 102 8.225 4.304 -0.719 1.00 0.26 H new ATOM 0 HD2 ARG A 102 10.776 4.516 -0.770 1.00 0.36 H new ATOM 0 HD3 ARG A 102 10.834 3.157 0.335 1.00 0.36 H new ATOM 0 HE ARG A 102 9.246 2.584 -2.052 1.00 0.37 H new ATOM 0 HH11 ARG A 102 12.492 2.681 -0.656 1.00 0.62 H new ATOM 0 HH12 ARG A 102 13.154 1.525 -1.817 1.00 0.62 H new ATOM 0 HH21 ARG A 102 10.118 1.113 -3.563 1.00 0.52 H new ATOM 0 HH22 ARG A 102 11.817 0.643 -3.453 1.00 0.52 H new ATOM 1508 N PHE A 103 6.242 3.934 2.292 1.00 0.15 N ATOM 1509 CA PHE A 103 5.596 2.982 3.167 1.00 0.17 C ATOM 1510 C PHE A 103 6.256 1.635 3.000 1.00 0.18 C ATOM 1511 O PHE A 103 6.808 1.347 1.940 1.00 0.21 O ATOM 1512 CB PHE A 103 4.104 2.898 2.810 1.00 0.18 C ATOM 1513 CG PHE A 103 3.449 1.585 3.117 1.00 0.35 C ATOM 1514 CD1 PHE A 103 3.455 0.557 2.182 1.00 0.51 C ATOM 1515 CD2 PHE A 103 2.828 1.378 4.333 1.00 0.55 C ATOM 1516 CE1 PHE A 103 2.857 -0.650 2.461 1.00 0.75 C ATOM 1517 CE2 PHE A 103 2.227 0.173 4.615 1.00 0.78 C ATOM 1518 CZ PHE A 103 2.243 -0.842 3.677 1.00 0.86 C ATOM 0 H PHE A 103 5.977 3.825 1.313 1.00 0.15 H new ATOM 0 HA PHE A 103 5.691 3.298 4.206 1.00 0.17 H new ATOM 0 HB2 PHE A 103 3.573 3.685 3.346 1.00 0.18 H new ATOM 0 HB3 PHE A 103 3.989 3.104 1.746 1.00 0.18 H new ATOM 0 HD1 PHE A 103 3.934 0.707 1.226 1.00 0.51 H new ATOM 0 HD2 PHE A 103 2.814 2.169 5.069 1.00 0.55 H new ATOM 0 HE1 PHE A 103 2.869 -1.444 1.729 1.00 0.75 H new ATOM 0 HE2 PHE A 103 1.743 0.020 5.568 1.00 0.78 H new ATOM 0 HZ PHE A 103 1.772 -1.788 3.899 1.00 0.86 H new ATOM 1528 N THR A 104 6.193 0.811 4.027 1.00 0.17 N ATOM 1529 CA THR A 104 6.782 -0.500 3.969 1.00 0.19 C ATOM 1530 C THR A 104 6.192 -1.389 5.042 1.00 0.17 C ATOM 1531 O THR A 104 6.524 -1.246 6.219 1.00 0.18 O ATOM 1532 CB THR A 104 8.315 -0.436 4.161 1.00 0.24 C ATOM 1533 OG1 THR A 104 8.928 0.264 3.071 1.00 0.31 O ATOM 1534 CG2 THR A 104 8.910 -1.832 4.272 1.00 0.26 C ATOM 0 H THR A 104 5.737 1.033 4.912 1.00 0.17 H new ATOM 0 HA THR A 104 6.565 -0.912 2.983 1.00 0.19 H new ATOM 0 HB THR A 104 8.512 0.101 5.089 1.00 0.24 H new ATOM 0 HG1 THR A 104 8.247 0.493 2.405 1.00 0.31 H new ATOM 0 HG21 THR A 104 9.989 -1.758 4.406 1.00 0.26 H new ATOM 0 HG22 THR A 104 8.472 -2.347 5.127 1.00 0.26 H new ATOM 0 HG23 THR A 104 8.695 -2.392 3.362 1.00 0.26 H new ATOM 1542 N VAL A 105 5.303 -2.294 4.669 1.00 0.17 N ATOM 1543 CA VAL A 105 4.913 -3.304 5.629 1.00 0.17 C ATOM 1544 C VAL A 105 5.459 -4.651 5.209 1.00 0.21 C ATOM 1545 O VAL A 105 5.450 -5.013 4.024 1.00 0.25 O ATOM 1546 CB VAL A 105 3.387 -3.394 5.891 1.00 0.20 C ATOM 1547 CG1 VAL A 105 2.639 -3.932 4.696 1.00 0.79 C ATOM 1548 CG2 VAL A 105 3.108 -4.261 7.105 1.00 0.88 C ATOM 0 H VAL A 105 4.857 -2.350 3.753 1.00 0.17 H new ATOM 0 HA VAL A 105 5.348 -2.996 6.580 1.00 0.17 H new ATOM 0 HB VAL A 105 3.032 -2.381 6.079 1.00 0.20 H new ATOM 0 HG11 VAL A 105 1.574 -3.978 4.924 1.00 0.79 H new ATOM 0 HG12 VAL A 105 2.799 -3.275 3.841 1.00 0.79 H new ATOM 0 HG13 VAL A 105 3.003 -4.932 4.459 1.00 0.79 H new ATOM 0 HG21 VAL A 105 2.033 -4.314 7.275 1.00 0.88 H new ATOM 0 HG22 VAL A 105 3.498 -5.264 6.933 1.00 0.88 H new ATOM 0 HG23 VAL A 105 3.593 -3.829 7.980 1.00 0.88 H new ATOM 1558 N TYR A 106 5.979 -5.361 6.181 1.00 0.24 N ATOM 1559 CA TYR A 106 6.446 -6.703 5.971 1.00 0.28 C ATOM 1560 C TYR A 106 5.429 -7.650 6.552 1.00 0.27 C ATOM 1561 O TYR A 106 5.353 -7.837 7.762 1.00 0.36 O ATOM 1562 CB TYR A 106 7.794 -6.925 6.650 1.00 0.38 C ATOM 1563 CG TYR A 106 8.947 -6.179 6.023 1.00 0.43 C ATOM 1564 CD1 TYR A 106 9.521 -6.618 4.837 1.00 0.48 C ATOM 1565 CD2 TYR A 106 9.454 -5.028 6.610 1.00 0.49 C ATOM 1566 CE1 TYR A 106 10.565 -5.929 4.254 1.00 0.56 C ATOM 1567 CE2 TYR A 106 10.499 -4.335 6.036 1.00 0.57 C ATOM 1568 CZ TYR A 106 11.091 -4.829 4.881 1.00 0.58 C ATOM 1569 OH TYR A 106 12.091 -4.091 4.285 1.00 0.70 O ATOM 0 H TYR A 106 6.089 -5.022 7.137 1.00 0.24 H new ATOM 0 HA TYR A 106 6.574 -6.878 4.903 1.00 0.28 H new ATOM 0 HB2 TYR A 106 7.712 -6.628 7.695 1.00 0.38 H new ATOM 0 HB3 TYR A 106 8.020 -7.991 6.639 1.00 0.38 H new ATOM 0 HD1 TYR A 106 9.144 -7.513 4.364 1.00 0.48 H new ATOM 0 HD2 TYR A 106 9.022 -4.669 7.533 1.00 0.49 H new ATOM 0 HE1 TYR A 106 10.967 -6.255 3.306 1.00 0.56 H new ATOM 0 HE2 TYR A 106 10.854 -3.417 6.480 1.00 0.57 H new ATOM 0 HH TYR A 106 12.342 -3.347 4.871 1.00 0.70 H new ATOM 1579 N LEU A 107 4.637 -8.227 5.691 1.00 0.26 N ATOM 1580 CA LEU A 107 3.666 -9.201 6.108 1.00 0.29 C ATOM 1581 C LEU A 107 3.895 -10.472 5.321 1.00 0.31 C ATOM 1582 O LEU A 107 4.248 -10.416 4.154 1.00 0.45 O ATOM 1583 CB LEU A 107 2.218 -8.648 5.994 1.00 0.39 C ATOM 1584 CG LEU A 107 1.624 -8.331 4.596 1.00 1.33 C ATOM 1585 CD1 LEU A 107 2.500 -7.379 3.804 1.00 2.12 C ATOM 1586 CD2 LEU A 107 1.332 -9.596 3.797 1.00 2.02 C ATOM 0 H LEU A 107 4.645 -8.038 4.689 1.00 0.26 H new ATOM 0 HA LEU A 107 3.791 -9.432 7.166 1.00 0.29 H new ATOM 0 HB2 LEU A 107 1.556 -9.369 6.474 1.00 0.39 H new ATOM 0 HB3 LEU A 107 2.172 -7.732 6.583 1.00 0.39 H new ATOM 0 HG LEU A 107 0.674 -7.828 4.776 1.00 1.33 H new ATOM 0 HD11 LEU A 107 2.043 -7.187 2.833 1.00 2.12 H new ATOM 0 HD12 LEU A 107 2.603 -6.440 4.349 1.00 2.12 H new ATOM 0 HD13 LEU A 107 3.484 -7.825 3.660 1.00 2.12 H new ATOM 0 HD21 LEU A 107 0.918 -9.325 2.826 1.00 2.02 H new ATOM 0 HD22 LEU A 107 2.255 -10.157 3.654 1.00 2.02 H new ATOM 0 HD23 LEU A 107 0.614 -10.211 4.339 1.00 2.02 H new ATOM 1598 N LYS A 108 3.726 -11.614 5.947 1.00 0.25 N ATOM 1599 CA LYS A 108 4.092 -12.863 5.306 1.00 0.26 C ATOM 1600 C LYS A 108 2.864 -13.567 4.779 1.00 0.24 C ATOM 1601 O LYS A 108 1.969 -13.907 5.544 1.00 0.29 O ATOM 1602 CB LYS A 108 4.818 -13.775 6.284 1.00 0.32 C ATOM 1603 CG LYS A 108 5.435 -14.984 5.611 1.00 0.45 C ATOM 1604 CD LYS A 108 5.855 -16.022 6.632 1.00 0.76 C ATOM 1605 CE LYS A 108 6.395 -17.281 5.974 1.00 1.34 C ATOM 1606 NZ LYS A 108 6.827 -18.273 6.988 1.00 1.89 N ATOM 0 H LYS A 108 3.343 -11.708 6.888 1.00 0.25 H new ATOM 0 HA LYS A 108 4.757 -12.632 4.474 1.00 0.26 H new ATOM 0 HB2 LYS A 108 5.599 -13.209 6.791 1.00 0.32 H new ATOM 0 HB3 LYS A 108 4.118 -14.109 7.050 1.00 0.32 H new ATOM 0 HG2 LYS A 108 4.719 -15.422 4.916 1.00 0.45 H new ATOM 0 HG3 LYS A 108 6.300 -14.675 5.024 1.00 0.45 H new ATOM 0 HD2 LYS A 108 6.617 -15.599 7.286 1.00 0.76 H new ATOM 0 HD3 LYS A 108 5.002 -16.278 7.260 1.00 0.76 H new ATOM 0 HE2 LYS A 108 5.627 -17.719 5.337 1.00 1.34 H new ATOM 0 HE3 LYS A 108 7.236 -17.026 5.330 1.00 1.34 H new ATOM 0 HZ1 LYS A 108 7.191 -19.122 6.510 1.00 1.89 H new ATOM 0 HZ2 LYS A 108 7.576 -17.861 7.580 1.00 1.89 H new ATOM 0 HZ3 LYS A 108 6.017 -18.533 7.586 1.00 1.89 H new ATOM 1620 N ALA A 109 2.865 -13.838 3.484 1.00 0.24 N ATOM 1621 CA ALA A 109 1.687 -14.332 2.799 1.00 0.28 C ATOM 1622 C ALA A 109 1.790 -15.832 2.565 1.00 0.34 C ATOM 1623 O ALA A 109 2.881 -16.403 2.614 1.00 0.53 O ATOM 1624 CB ALA A 109 1.504 -13.598 1.477 1.00 0.37 C ATOM 0 H ALA A 109 3.680 -13.722 2.882 1.00 0.24 H new ATOM 0 HA ALA A 109 0.816 -14.145 3.428 1.00 0.28 H new ATOM 0 HB1 ALA A 109 0.616 -13.977 0.970 1.00 0.37 H new ATOM 0 HB2 ALA A 109 1.386 -12.531 1.666 1.00 0.37 H new ATOM 0 HB3 ALA A 109 2.378 -13.760 0.847 1.00 0.37 H new ATOM 1630 N ASN A 110 0.640 -16.456 2.352 1.00 0.41 N ATOM 1631 CA ASN A 110 0.537 -17.895 2.144 1.00 0.54 C ATOM 1632 C ASN A 110 -0.930 -18.295 2.067 1.00 0.95 C ATOM 1633 O ASN A 110 -1.722 -17.810 2.903 1.00 1.35 O ATOM 1634 CB ASN A 110 1.254 -18.696 3.249 1.00 0.56 C ATOM 1635 CG ASN A 110 0.833 -18.303 4.657 1.00 0.80 C ATOM 1636 OD1 ASN A 110 1.527 -17.328 5.232 1.00 1.58 O flip ATOM 1637 ND2 ASN A 110 -0.093 -18.876 5.233 1.00 0.56 N flip ATOM 1638 OXT ASN A 110 -1.285 -19.091 1.175 1.00 1.78 O ATOM 0 H ASN A 110 -0.258 -15.973 2.318 1.00 0.41 H new ATOM 0 HA ASN A 110 1.034 -18.133 1.204 1.00 0.54 H new ATOM 0 HB2 ASN A 110 1.056 -19.758 3.103 1.00 0.56 H new ATOM 0 HB3 ASN A 110 2.330 -18.555 3.148 1.00 0.56 H new ATOM 0 HD21 ASN A 110 -0.604 -19.621 4.760 1.00 0.56 H new ATOM 0 HD22 ASN A 110 -0.348 -18.605 6.183 1.00 0.56 H new