USER MOD reduce.3.24.130724 H: found=0, std=0, add=525, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 527 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 48 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.82) USER MOD Set 2.1: A 8 THR OG1 : rot 107:sc= 0.955 USER MOD Set 2.2: A 10 SER OG : rot 70:sc= 0.795 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.64! C(o=-2.6!,f=-4.2!) USER MOD Single : A 13 THR OG1 : rot 156:sc= 1.24 USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= 0.285 (180deg=-0.706!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.0464 (180deg=-0.319) USER MOD Single : A 26 GLN : amide:sc= -0.874 K(o=-0.87,f=-5.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.354 K(o=-0.35,f=-1.2) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -2.62 X(o=-2.6,f=-2.9!) USER MOD Single : A 65 LYS NZ :NH3+ 172:sc= -0.0111 (180deg=-0.0982) USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot -40:sc= 1.1 USER MOD Single : A 83 ASN : amide:sc= 0.333 K(o=0.33,f=-13!) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N TRP A 4 6.664 -5.893 -5.320 1.00 0.81 N ATOM 29 CA TRP A 4 7.626 -5.609 -4.268 1.00 0.60 C ATOM 30 C TRP A 4 8.161 -6.880 -3.626 1.00 0.62 C ATOM 31 O TRP A 4 7.518 -7.932 -3.654 1.00 0.74 O ATOM 32 CB TRP A 4 6.989 -4.708 -3.213 1.00 0.45 C ATOM 33 CG TRP A 4 6.814 -3.307 -3.699 1.00 0.38 C ATOM 34 CD1 TRP A 4 5.642 -2.687 -4.013 1.00 0.42 C ATOM 35 CD2 TRP A 4 7.854 -2.362 -3.960 1.00 0.36 C ATOM 36 NE1 TRP A 4 5.889 -1.405 -4.437 1.00 0.40 N ATOM 37 CE2 TRP A 4 7.240 -1.184 -4.416 1.00 0.37 C ATOM 38 CE3 TRP A 4 9.247 -2.397 -3.847 1.00 0.43 C ATOM 39 CZ2 TRP A 4 7.970 -0.052 -4.758 1.00 0.45 C ATOM 40 CZ3 TRP A 4 9.970 -1.272 -4.187 1.00 0.52 C ATOM 41 CH2 TRP A 4 9.332 -0.114 -4.638 1.00 0.52 C ATOM 0 HA TRP A 4 8.474 -5.095 -4.722 1.00 0.60 H new ATOM 0 HB2 TRP A 4 6.019 -5.115 -2.927 1.00 0.45 H new ATOM 0 HB3 TRP A 4 7.610 -4.705 -2.317 1.00 0.45 H new ATOM 0 HD1 TRP A 4 4.663 -3.138 -3.939 1.00 0.42 H new ATOM 0 HE1 TRP A 4 5.181 -0.728 -4.721 1.00 0.40 H new ATOM 0 HE3 TRP A 4 9.748 -3.288 -3.500 1.00 0.43 H new ATOM 0 HZ2 TRP A 4 7.480 0.845 -5.106 1.00 0.45 H new ATOM 0 HZ3 TRP A 4 11.047 -1.287 -4.103 1.00 0.52 H new ATOM 0 HH2 TRP A 4 9.926 0.750 -4.897 1.00 0.52 H new ATOM 52 N GLU A 5 9.355 -6.759 -3.053 1.00 0.66 N ATOM 53 CA GLU A 5 10.028 -7.869 -2.391 1.00 0.73 C ATOM 54 C GLU A 5 9.253 -8.318 -1.160 1.00 0.67 C ATOM 55 O GLU A 5 9.150 -7.583 -0.176 1.00 0.78 O ATOM 56 CB GLU A 5 11.446 -7.457 -1.980 1.00 0.96 C ATOM 57 CG GLU A 5 12.362 -7.122 -3.147 1.00 1.49 C ATOM 58 CD GLU A 5 12.630 -8.315 -4.037 1.00 2.14 C ATOM 59 OE1 GLU A 5 13.564 -9.087 -3.739 1.00 2.65 O ATOM 60 OE2 GLU A 5 11.912 -8.486 -5.040 1.00 2.73 O ATOM 0 H GLU A 5 9.883 -5.886 -3.035 1.00 0.66 H new ATOM 0 HA GLU A 5 10.080 -8.700 -3.094 1.00 0.73 H new ATOM 0 HB2 GLU A 5 11.384 -6.591 -1.321 1.00 0.96 H new ATOM 0 HB3 GLU A 5 11.894 -8.265 -1.402 1.00 0.96 H new ATOM 0 HG2 GLU A 5 11.913 -6.325 -3.740 1.00 1.49 H new ATOM 0 HG3 GLU A 5 13.308 -6.740 -2.763 1.00 1.49 H new ATOM 67 N SER A 6 8.729 -9.530 -1.218 1.00 0.74 N ATOM 68 CA SER A 6 7.968 -10.100 -0.115 1.00 0.87 C ATOM 69 C SER A 6 8.899 -10.825 0.858 1.00 0.88 C ATOM 70 O SER A 6 8.489 -11.753 1.555 1.00 0.90 O ATOM 71 CB SER A 6 6.913 -11.063 -0.662 1.00 1.16 C ATOM 72 OG SER A 6 6.107 -10.423 -1.641 1.00 1.75 O ATOM 0 H SER A 6 8.817 -10.146 -2.026 1.00 0.74 H new ATOM 0 HA SER A 6 7.469 -9.296 0.426 1.00 0.87 H new ATOM 0 HB2 SER A 6 7.401 -11.934 -1.099 1.00 1.16 H new ATOM 0 HB3 SER A 6 6.286 -11.424 0.153 1.00 1.16 H new ATOM 0 HG SER A 6 5.440 -11.056 -1.980 1.00 1.75 H new ATOM 78 N LYS A 7 10.150 -10.380 0.891 1.00 0.95 N ATOM 79 CA LYS A 7 11.194 -11.009 1.693 1.00 1.09 C ATOM 80 C LYS A 7 10.799 -11.149 3.159 1.00 1.03 C ATOM 81 O LYS A 7 10.853 -12.241 3.724 1.00 1.09 O ATOM 82 CB LYS A 7 12.479 -10.179 1.597 1.00 1.37 C ATOM 83 CG LYS A 7 13.491 -10.498 2.689 1.00 1.65 C ATOM 84 CD LYS A 7 13.976 -11.933 2.604 1.00 2.11 C ATOM 85 CE LYS A 7 14.743 -12.197 1.318 1.00 2.79 C ATOM 86 NZ LYS A 7 15.189 -13.610 1.222 1.00 3.24 N ATOM 0 H LYS A 7 10.470 -9.570 0.360 1.00 0.95 H new ATOM 0 HA LYS A 7 11.349 -12.012 1.295 1.00 1.09 H new ATOM 0 HB2 LYS A 7 12.940 -10.349 0.624 1.00 1.37 H new ATOM 0 HB3 LYS A 7 12.223 -9.121 1.648 1.00 1.37 H new ATOM 0 HG2 LYS A 7 14.341 -9.821 2.606 1.00 1.65 H new ATOM 0 HG3 LYS A 7 13.039 -10.324 3.666 1.00 1.65 H new ATOM 0 HD2 LYS A 7 14.615 -12.151 3.459 1.00 2.11 H new ATOM 0 HD3 LYS A 7 13.123 -12.609 2.663 1.00 2.11 H new ATOM 0 HE2 LYS A 7 14.112 -11.956 0.462 1.00 2.79 H new ATOM 0 HE3 LYS A 7 15.610 -11.538 1.270 1.00 2.79 H new ATOM 0 HZ1 LYS A 7 15.708 -13.750 0.332 1.00 3.24 H new ATOM 0 HZ2 LYS A 7 15.812 -13.833 2.025 1.00 3.24 H new ATOM 0 HZ3 LYS A 7 14.360 -14.238 1.242 1.00 3.24 H new ATOM 100 N THR A 8 10.383 -10.049 3.758 1.00 1.01 N ATOM 101 CA THR A 8 10.132 -10.017 5.187 1.00 1.08 C ATOM 102 C THR A 8 8.904 -10.842 5.567 1.00 0.93 C ATOM 103 O THR A 8 8.784 -11.317 6.699 1.00 1.03 O ATOM 104 CB THR A 8 9.957 -8.570 5.690 1.00 1.25 C ATOM 105 OG1 THR A 8 9.052 -7.860 4.832 1.00 2.05 O ATOM 106 CG2 THR A 8 11.293 -7.846 5.738 1.00 1.66 C ATOM 0 H THR A 8 10.212 -9.166 3.277 1.00 1.01 H new ATOM 0 HA THR A 8 11.005 -10.458 5.667 1.00 1.08 H new ATOM 0 HB THR A 8 9.548 -8.607 6.700 1.00 1.25 H new ATOM 0 HG1 THR A 8 8.194 -7.739 5.290 1.00 2.05 H new ATOM 0 HG21 THR A 8 11.142 -6.828 6.096 1.00 1.66 H new ATOM 0 HG22 THR A 8 11.968 -8.372 6.413 1.00 1.66 H new ATOM 0 HG23 THR A 8 11.728 -7.819 4.739 1.00 1.66 H new ATOM 114 N GLY A 9 7.996 -11.023 4.610 1.00 0.79 N ATOM 115 CA GLY A 9 6.776 -11.762 4.871 1.00 0.79 C ATOM 116 C GLY A 9 5.755 -10.918 5.599 1.00 0.69 C ATOM 117 O GLY A 9 4.782 -11.430 6.152 1.00 0.88 O ATOM 0 H GLY A 9 8.086 -10.669 3.657 1.00 0.79 H new ATOM 0 HA2 GLY A 9 6.354 -12.111 3.929 1.00 0.79 H new ATOM 0 HA3 GLY A 9 7.007 -12.647 5.465 1.00 0.79 H new ATOM 121 N SER A 10 5.979 -9.615 5.582 1.00 0.61 N ATOM 122 CA SER A 10 5.177 -8.677 6.344 1.00 0.73 C ATOM 123 C SER A 10 3.801 -8.457 5.726 1.00 0.64 C ATOM 124 O SER A 10 2.825 -8.196 6.432 1.00 0.73 O ATOM 125 CB SER A 10 5.924 -7.352 6.436 1.00 0.96 C ATOM 126 OG SER A 10 6.490 -7.011 5.181 1.00 1.72 O ATOM 0 H SER A 10 6.723 -9.179 5.038 1.00 0.61 H new ATOM 0 HA SER A 10 5.017 -9.096 7.337 1.00 0.73 H new ATOM 0 HB2 SER A 10 5.242 -6.565 6.760 1.00 0.96 H new ATOM 0 HB3 SER A 10 6.709 -7.422 7.188 1.00 0.96 H new ATOM 0 HG SER A 10 5.776 -6.774 4.553 1.00 1.72 H new ATOM 132 N CYS A 11 3.719 -8.570 4.415 1.00 0.52 N ATOM 133 CA CYS A 11 2.477 -8.277 3.718 1.00 0.44 C ATOM 134 C CYS A 11 1.784 -9.557 3.266 1.00 0.41 C ATOM 135 O CYS A 11 2.433 -10.516 2.849 1.00 0.43 O ATOM 136 CB CYS A 11 2.759 -7.378 2.518 1.00 0.41 C ATOM 137 SG CYS A 11 1.259 -6.718 1.724 1.00 1.19 S ATOM 0 H CYS A 11 4.489 -8.860 3.813 1.00 0.52 H new ATOM 0 HA CYS A 11 1.809 -7.761 4.408 1.00 0.44 H new ATOM 0 HB2 CYS A 11 3.385 -6.545 2.839 1.00 0.41 H new ATOM 0 HB3 CYS A 11 3.331 -7.941 1.781 1.00 0.41 H new ATOM 142 N ASN A 12 0.458 -9.557 3.352 1.00 0.46 N ATOM 143 CA ASN A 12 -0.340 -10.725 2.988 1.00 0.53 C ATOM 144 C ASN A 12 -0.781 -10.677 1.527 1.00 0.47 C ATOM 145 O ASN A 12 -1.008 -11.715 0.905 1.00 0.57 O ATOM 146 CB ASN A 12 -1.567 -10.849 3.901 1.00 0.69 C ATOM 147 CG ASN A 12 -2.578 -9.733 3.707 1.00 0.90 C ATOM 148 OD1 ASN A 12 -3.509 -9.858 2.914 1.00 1.66 O ATOM 149 ND2 ASN A 12 -2.409 -8.641 4.435 1.00 1.03 N ATOM 0 H ASN A 12 -0.090 -8.758 3.672 1.00 0.46 H new ATOM 0 HA ASN A 12 0.294 -11.602 3.120 1.00 0.53 H new ATOM 0 HB2 ASN A 12 -2.054 -11.806 3.715 1.00 0.69 H new ATOM 0 HB3 ASN A 12 -1.238 -10.855 4.940 1.00 0.69 H new ATOM 0 HD21 ASN A 12 -3.064 -7.864 4.349 1.00 1.03 H new ATOM 0 HD22 ASN A 12 -1.623 -8.576 5.082 1.00 1.03 H new ATOM 156 N THR A 13 -0.908 -9.475 0.984 1.00 0.38 N ATOM 157 CA THR A 13 -1.423 -9.300 -0.367 1.00 0.37 C ATOM 158 C THR A 13 -0.308 -9.072 -1.376 1.00 0.35 C ATOM 159 O THR A 13 -0.426 -9.445 -2.542 1.00 0.44 O ATOM 160 CB THR A 13 -2.388 -8.108 -0.414 1.00 0.41 C ATOM 161 OG1 THR A 13 -1.814 -7.013 0.314 1.00 0.43 O ATOM 162 CG2 THR A 13 -3.739 -8.479 0.178 1.00 0.52 C ATOM 0 H THR A 13 -0.662 -8.606 1.458 1.00 0.38 H new ATOM 0 HA THR A 13 -1.945 -10.219 -0.633 1.00 0.37 H new ATOM 0 HB THR A 13 -2.546 -7.819 -1.453 1.00 0.41 H new ATOM 0 HG1 THR A 13 -2.196 -6.170 -0.008 1.00 0.43 H new ATOM 0 HG21 THR A 13 -4.405 -7.617 0.133 1.00 0.52 H new ATOM 0 HG22 THR A 13 -4.172 -9.302 -0.391 1.00 0.52 H new ATOM 0 HG23 THR A 13 -3.610 -8.784 1.217 1.00 0.52 H new ATOM 170 N GLY A 14 0.772 -8.455 -0.924 1.00 0.29 N ATOM 171 CA GLY A 14 1.876 -8.162 -1.811 1.00 0.31 C ATOM 172 C GLY A 14 1.894 -6.710 -2.245 1.00 0.30 C ATOM 173 O GLY A 14 2.838 -6.264 -2.898 1.00 0.43 O ATOM 0 H GLY A 14 0.903 -8.152 0.041 1.00 0.29 H new ATOM 0 HA2 GLY A 14 2.815 -8.401 -1.311 1.00 0.31 H new ATOM 0 HA3 GLY A 14 1.812 -8.801 -2.691 1.00 0.31 H new ATOM 177 N LYS A 15 0.860 -5.963 -1.877 1.00 0.24 N ATOM 178 CA LYS A 15 0.788 -4.553 -2.235 1.00 0.25 C ATOM 179 C LYS A 15 1.475 -3.698 -1.176 1.00 0.24 C ATOM 180 O LYS A 15 0.850 -3.253 -0.212 1.00 0.25 O ATOM 181 CB LYS A 15 -0.666 -4.102 -2.425 1.00 0.31 C ATOM 182 CG LYS A 15 -1.363 -4.776 -3.597 1.00 0.41 C ATOM 183 CD LYS A 15 -2.669 -4.080 -3.966 1.00 0.57 C ATOM 184 CE LYS A 15 -3.277 -4.700 -5.213 1.00 0.69 C ATOM 185 NZ LYS A 15 -4.452 -3.948 -5.736 1.00 1.64 N ATOM 0 H LYS A 15 0.067 -6.307 -1.336 1.00 0.24 H new ATOM 0 HA LYS A 15 1.308 -4.421 -3.184 1.00 0.25 H new ATOM 0 HB2 LYS A 15 -1.225 -4.310 -1.512 1.00 0.31 H new ATOM 0 HB3 LYS A 15 -0.687 -3.022 -2.573 1.00 0.31 H new ATOM 0 HG2 LYS A 15 -0.698 -4.779 -4.461 1.00 0.41 H new ATOM 0 HG3 LYS A 15 -1.566 -5.817 -3.347 1.00 0.41 H new ATOM 0 HD2 LYS A 15 -3.373 -4.155 -3.137 1.00 0.57 H new ATOM 0 HD3 LYS A 15 -2.486 -3.019 -4.134 1.00 0.57 H new ATOM 0 HE2 LYS A 15 -2.515 -4.755 -5.991 1.00 0.69 H new ATOM 0 HE3 LYS A 15 -3.580 -5.723 -4.990 1.00 0.69 H new ATOM 0 HZ1 LYS A 15 -5.061 -4.591 -6.281 1.00 1.64 H new ATOM 0 HZ2 LYS A 15 -4.992 -3.550 -4.941 1.00 1.64 H new ATOM 0 HZ3 LYS A 15 -4.124 -3.177 -6.352 1.00 1.64 H new ATOM 199 N LEU A 16 2.772 -3.498 -1.359 1.00 0.26 N ATOM 200 CA LEU A 16 3.556 -2.652 -0.478 1.00 0.30 C ATOM 201 C LEU A 16 3.610 -1.234 -1.024 1.00 0.33 C ATOM 202 O LEU A 16 3.959 -1.021 -2.182 1.00 0.55 O ATOM 203 CB LEU A 16 4.981 -3.204 -0.325 1.00 0.35 C ATOM 204 CG LEU A 16 5.126 -4.414 0.597 1.00 0.34 C ATOM 205 CD1 LEU A 16 4.419 -5.617 0.018 1.00 0.29 C ATOM 206 CD2 LEU A 16 6.593 -4.731 0.847 1.00 0.43 C ATOM 0 H LEU A 16 3.307 -3.917 -2.120 1.00 0.26 H new ATOM 0 HA LEU A 16 3.078 -2.641 0.501 1.00 0.30 H new ATOM 0 HB2 LEU A 16 5.354 -3.476 -1.313 1.00 0.35 H new ATOM 0 HB3 LEU A 16 5.622 -2.406 0.049 1.00 0.35 H new ATOM 0 HG LEU A 16 4.660 -4.167 1.551 1.00 0.34 H new ATOM 0 HD11 LEU A 16 4.536 -6.466 0.691 1.00 0.29 H new ATOM 0 HD12 LEU A 16 3.359 -5.393 -0.103 1.00 0.29 H new ATOM 0 HD13 LEU A 16 4.851 -5.861 -0.952 1.00 0.29 H new ATOM 0 HD21 LEU A 16 6.671 -5.596 1.506 1.00 0.43 H new ATOM 0 HD22 LEU A 16 7.084 -4.951 -0.101 1.00 0.43 H new ATOM 0 HD23 LEU A 16 7.076 -3.873 1.315 1.00 0.43 H new ATOM 218 N ALA A 17 3.253 -0.270 -0.201 1.00 0.27 N ATOM 219 CA ALA A 17 3.311 1.123 -0.605 1.00 0.27 C ATOM 220 C ALA A 17 3.760 1.992 0.556 1.00 0.24 C ATOM 221 O ALA A 17 3.583 1.629 1.722 1.00 0.28 O ATOM 222 CB ALA A 17 1.956 1.583 -1.125 1.00 0.29 C ATOM 0 H ALA A 17 2.920 -0.423 0.751 1.00 0.27 H new ATOM 0 HA ALA A 17 4.039 1.221 -1.410 1.00 0.27 H new ATOM 0 HB1 ALA A 17 2.017 2.630 -1.424 1.00 0.29 H new ATOM 0 HB2 ALA A 17 1.671 0.976 -1.985 1.00 0.29 H new ATOM 0 HB3 ALA A 17 1.208 1.473 -0.340 1.00 0.29 H new ATOM 228 N CYS A 18 4.373 3.119 0.236 1.00 0.26 N ATOM 229 CA CYS A 18 4.772 4.077 1.251 1.00 0.26 C ATOM 230 C CYS A 18 3.636 5.056 1.487 1.00 0.24 C ATOM 231 O CYS A 18 3.481 6.033 0.754 1.00 0.32 O ATOM 232 CB CYS A 18 6.020 4.828 0.806 1.00 0.36 C ATOM 233 SG CYS A 18 7.426 3.756 0.383 1.00 0.74 S ATOM 0 H CYS A 18 4.605 3.392 -0.719 1.00 0.26 H new ATOM 0 HA CYS A 18 4.998 3.548 2.177 1.00 0.26 H new ATOM 0 HB2 CYS A 18 5.772 5.441 -0.061 1.00 0.36 H new ATOM 0 HB3 CYS A 18 6.323 5.509 1.601 1.00 0.36 H new ATOM 238 N CYS A 19 2.854 4.806 2.518 1.00 0.21 N ATOM 239 CA CYS A 19 1.608 5.530 2.704 1.00 0.21 C ATOM 240 C CYS A 19 1.664 6.411 3.941 1.00 0.23 C ATOM 241 O CYS A 19 2.410 6.131 4.881 1.00 0.30 O ATOM 242 CB CYS A 19 0.441 4.548 2.814 1.00 0.23 C ATOM 243 SG CYS A 19 0.156 3.519 1.331 1.00 0.50 S ATOM 0 H CYS A 19 3.056 4.111 3.237 1.00 0.21 H new ATOM 0 HA CYS A 19 1.458 6.172 1.836 1.00 0.21 H new ATOM 0 HB2 CYS A 19 0.618 3.891 3.665 1.00 0.23 H new ATOM 0 HB3 CYS A 19 -0.468 5.110 3.028 1.00 0.23 H new ATOM 248 N ASP A 20 0.879 7.481 3.932 1.00 0.23 N ATOM 249 CA ASP A 20 0.776 8.357 5.087 1.00 0.28 C ATOM 250 C ASP A 20 -0.382 7.902 5.952 1.00 0.28 C ATOM 251 O ASP A 20 -1.523 7.897 5.500 1.00 0.34 O ATOM 252 CB ASP A 20 0.512 9.802 4.674 1.00 0.37 C ATOM 253 CG ASP A 20 0.858 10.775 5.779 1.00 1.01 C ATOM 254 OD1 ASP A 20 1.900 11.444 5.681 1.00 1.65 O ATOM 255 OD2 ASP A 20 0.083 10.879 6.753 1.00 1.33 O ATOM 0 H ASP A 20 0.305 7.761 3.137 1.00 0.23 H new ATOM 0 HA ASP A 20 1.722 8.309 5.627 1.00 0.28 H new ATOM 0 HB2 ASP A 20 1.097 10.039 3.785 1.00 0.37 H new ATOM 0 HB3 ASP A 20 -0.538 9.917 4.404 1.00 0.37 H new ATOM 260 N THR A 21 -0.107 7.534 7.186 1.00 0.31 N ATOM 261 CA THR A 21 -1.148 7.033 8.064 1.00 0.36 C ATOM 262 C THR A 21 -1.966 8.171 8.679 1.00 0.42 C ATOM 263 O THR A 21 -2.989 7.935 9.324 1.00 0.52 O ATOM 264 CB THR A 21 -0.554 6.162 9.180 1.00 0.41 C ATOM 265 OG1 THR A 21 0.407 6.917 9.932 1.00 0.41 O ATOM 266 CG2 THR A 21 0.114 4.921 8.602 1.00 0.43 C ATOM 0 H THR A 21 0.823 7.571 7.604 1.00 0.31 H new ATOM 0 HA THR A 21 -1.814 6.424 7.452 1.00 0.36 H new ATOM 0 HB THR A 21 -1.366 5.848 9.836 1.00 0.41 H new ATOM 0 HG1 THR A 21 0.780 6.355 10.643 1.00 0.41 H new ATOM 0 HG21 THR A 21 0.527 4.320 9.412 1.00 0.43 H new ATOM 0 HG22 THR A 21 -0.622 4.334 8.053 1.00 0.43 H new ATOM 0 HG23 THR A 21 0.916 5.220 7.927 1.00 0.43 H new ATOM 274 N ASN A 22 -1.528 9.408 8.467 1.00 0.43 N ATOM 275 CA ASN A 22 -2.218 10.564 9.017 1.00 0.56 C ATOM 276 C ASN A 22 -2.999 11.277 7.923 1.00 0.50 C ATOM 277 O ASN A 22 -3.876 12.096 8.201 1.00 0.63 O ATOM 278 CB ASN A 22 -1.227 11.528 9.672 1.00 0.70 C ATOM 279 CG ASN A 22 -0.625 10.976 10.951 1.00 1.35 C ATOM 280 OD1 ASN A 22 -1.246 10.179 11.655 1.00 1.87 O ATOM 281 ND2 ASN A 22 0.584 11.407 11.272 1.00 2.20 N ATOM 0 H ASN A 22 -0.698 9.633 7.918 1.00 0.43 H new ATOM 0 HA ASN A 22 -2.914 10.217 9.781 1.00 0.56 H new ATOM 0 HB2 ASN A 22 -0.427 11.753 8.967 1.00 0.70 H new ATOM 0 HB3 ASN A 22 -1.733 12.468 9.891 1.00 0.70 H new ATOM 0 HD21 ASN A 22 1.032 11.079 12.128 1.00 2.20 H new ATOM 0 HD22 ASN A 22 1.068 12.068 10.664 1.00 2.20 H new ATOM 288 N LYS A 23 -2.669 10.959 6.682 1.00 0.40 N ATOM 289 CA LYS A 23 -3.369 11.503 5.531 1.00 0.39 C ATOM 290 C LYS A 23 -4.312 10.479 4.944 1.00 0.32 C ATOM 291 O LYS A 23 -3.932 9.350 4.655 1.00 0.39 O ATOM 292 CB LYS A 23 -2.387 11.964 4.465 1.00 0.47 C ATOM 293 CG LYS A 23 -1.828 13.345 4.704 1.00 0.95 C ATOM 294 CD LYS A 23 -1.164 13.891 3.459 1.00 1.53 C ATOM 295 CE LYS A 23 -0.066 12.957 3.015 1.00 1.84 C ATOM 296 NZ LYS A 23 0.449 13.282 1.659 1.00 2.60 N ATOM 0 H LYS A 23 -1.911 10.319 6.445 1.00 0.40 H new ATOM 0 HA LYS A 23 -3.946 12.362 5.872 1.00 0.39 H new ATOM 0 HB2 LYS A 23 -1.562 11.253 4.413 1.00 0.47 H new ATOM 0 HB3 LYS A 23 -2.884 11.947 3.495 1.00 0.47 H new ATOM 0 HG2 LYS A 23 -2.629 14.015 5.015 1.00 0.95 H new ATOM 0 HG3 LYS A 23 -1.105 13.311 5.519 1.00 0.95 H new ATOM 0 HD2 LYS A 23 -1.900 14.006 2.664 1.00 1.53 H new ATOM 0 HD3 LYS A 23 -0.754 14.881 3.659 1.00 1.53 H new ATOM 0 HE2 LYS A 23 0.755 13.001 3.731 1.00 1.84 H new ATOM 0 HE3 LYS A 23 -0.440 11.933 3.021 1.00 1.84 H new ATOM 0 HZ1 LYS A 23 1.201 12.611 1.403 1.00 2.60 H new ATOM 0 HZ2 LYS A 23 -0.325 13.215 0.968 1.00 2.60 H new ATOM 0 HZ3 LYS A 23 0.832 14.249 1.656 1.00 2.60 H new ATOM 310 N LYS A 24 -5.537 10.900 4.759 1.00 0.49 N ATOM 311 CA LYS A 24 -6.596 10.020 4.303 1.00 0.49 C ATOM 312 C LYS A 24 -7.128 10.455 2.946 1.00 0.45 C ATOM 313 O LYS A 24 -6.922 11.593 2.520 1.00 0.48 O ATOM 314 CB LYS A 24 -7.742 10.001 5.310 1.00 0.61 C ATOM 315 CG LYS A 24 -7.389 9.407 6.663 1.00 0.91 C ATOM 316 CD LYS A 24 -6.567 10.349 7.526 1.00 1.32 C ATOM 317 CE LYS A 24 -6.270 9.733 8.885 1.00 1.88 C ATOM 318 NZ LYS A 24 -7.515 9.453 9.651 1.00 2.17 N ATOM 0 H LYS A 24 -5.834 11.863 4.919 1.00 0.49 H new ATOM 0 HA LYS A 24 -6.174 9.019 4.209 1.00 0.49 H new ATOM 0 HB2 LYS A 24 -8.095 11.022 5.458 1.00 0.61 H new ATOM 0 HB3 LYS A 24 -8.571 9.435 4.885 1.00 0.61 H new ATOM 0 HG2 LYS A 24 -8.307 9.147 7.190 1.00 0.91 H new ATOM 0 HG3 LYS A 24 -6.834 8.481 6.514 1.00 0.91 H new ATOM 0 HD2 LYS A 24 -5.632 10.587 7.020 1.00 1.32 H new ATOM 0 HD3 LYS A 24 -7.105 11.287 7.659 1.00 1.32 H new ATOM 0 HE2 LYS A 24 -5.711 8.807 8.750 1.00 1.88 H new ATOM 0 HE3 LYS A 24 -5.635 10.408 9.459 1.00 1.88 H new ATOM 0 HZ1 LYS A 24 -7.279 9.295 10.651 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 -8.161 10.264 9.572 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 -7.976 8.604 9.266 1.00 2.17 H new ATOM 332 N VAL A 25 -7.821 9.544 2.278 1.00 0.46 N ATOM 333 CA VAL A 25 -8.427 9.822 0.986 1.00 0.50 C ATOM 334 C VAL A 25 -9.947 9.787 1.110 1.00 0.56 C ATOM 335 O VAL A 25 -10.500 9.054 1.931 1.00 0.57 O ATOM 336 CB VAL A 25 -7.981 8.795 -0.077 1.00 0.47 C ATOM 337 CG1 VAL A 25 -8.388 9.239 -1.475 1.00 0.59 C ATOM 338 CG2 VAL A 25 -6.481 8.561 -0.004 1.00 0.44 C ATOM 0 H VAL A 25 -7.978 8.595 2.616 1.00 0.46 H new ATOM 0 HA VAL A 25 -8.100 10.812 0.669 1.00 0.50 H new ATOM 0 HB VAL A 25 -8.486 7.853 0.136 1.00 0.47 H new ATOM 0 HG11 VAL A 25 -8.061 8.496 -2.202 1.00 0.59 H new ATOM 0 HG12 VAL A 25 -9.472 9.341 -1.523 1.00 0.59 H new ATOM 0 HG13 VAL A 25 -7.923 10.198 -1.702 1.00 0.59 H new ATOM 0 HG21 VAL A 25 -6.189 7.834 -0.762 1.00 0.44 H new ATOM 0 HG22 VAL A 25 -5.957 9.500 -0.181 1.00 0.44 H new ATOM 0 HG23 VAL A 25 -6.220 8.181 0.984 1.00 0.44 H new ATOM 348 N GLN A 26 -10.615 10.573 0.281 1.00 0.66 N ATOM 349 CA GLN A 26 -12.062 10.702 0.327 1.00 0.78 C ATOM 350 C GLN A 26 -12.743 9.591 -0.468 1.00 0.75 C ATOM 351 O GLN A 26 -13.963 9.594 -0.633 1.00 0.87 O ATOM 352 CB GLN A 26 -12.472 12.065 -0.229 1.00 0.97 C ATOM 353 CG GLN A 26 -11.960 13.247 0.581 1.00 1.71 C ATOM 354 CD GLN A 26 -12.649 13.393 1.928 1.00 2.23 C ATOM 355 OE1 GLN A 26 -13.085 12.414 2.531 1.00 2.62 O ATOM 356 NE2 GLN A 26 -12.751 14.621 2.406 1.00 2.83 N ATOM 0 H GLN A 26 -10.170 11.139 -0.442 1.00 0.66 H new ATOM 0 HA GLN A 26 -12.381 10.617 1.366 1.00 0.78 H new ATOM 0 HB2 GLN A 26 -12.105 12.153 -1.252 1.00 0.97 H new ATOM 0 HB3 GLN A 26 -13.560 12.114 -0.275 1.00 0.97 H new ATOM 0 HG2 GLN A 26 -10.888 13.134 0.739 1.00 1.71 H new ATOM 0 HG3 GLN A 26 -12.102 14.162 0.006 1.00 1.71 H new ATOM 0 HE21 GLN A 26 -12.376 15.408 1.875 1.00 2.83 H new ATOM 0 HE22 GLN A 26 -13.204 14.782 3.305 1.00 2.83 H new ATOM 365 N LYS A 27 -11.952 8.652 -0.966 1.00 0.96 N ATOM 366 CA LYS A 27 -12.478 7.529 -1.732 1.00 1.06 C ATOM 367 C LYS A 27 -11.880 6.222 -1.228 1.00 0.94 C ATOM 368 O LYS A 27 -10.665 6.041 -1.250 1.00 1.56 O ATOM 369 CB LYS A 27 -12.176 7.701 -3.227 1.00 1.81 C ATOM 370 CG LYS A 27 -12.799 8.944 -3.857 1.00 2.36 C ATOM 371 CD LYS A 27 -14.319 8.928 -3.804 1.00 2.79 C ATOM 372 CE LYS A 27 -14.886 7.760 -4.579 1.00 3.33 C ATOM 373 NZ LYS A 27 -16.347 7.602 -4.358 1.00 4.07 N ATOM 0 H LYS A 27 -10.938 8.645 -0.853 1.00 0.96 H new ATOM 0 HA LYS A 27 -13.559 7.501 -1.598 1.00 1.06 H new ATOM 0 HB2 LYS A 27 -11.095 7.741 -3.365 1.00 1.81 H new ATOM 0 HB3 LYS A 27 -12.533 6.820 -3.761 1.00 1.81 H new ATOM 0 HG2 LYS A 27 -12.431 9.831 -3.342 1.00 2.36 H new ATOM 0 HG3 LYS A 27 -12.476 9.021 -4.895 1.00 2.36 H new ATOM 0 HD2 LYS A 27 -14.648 8.872 -2.766 1.00 2.79 H new ATOM 0 HD3 LYS A 27 -14.709 9.861 -4.212 1.00 2.79 H new ATOM 0 HE2 LYS A 27 -14.694 7.903 -5.642 1.00 3.33 H new ATOM 0 HE3 LYS A 27 -14.373 6.845 -4.282 1.00 3.33 H new ATOM 0 HZ1 LYS A 27 -16.695 6.790 -4.907 1.00 4.07 H new ATOM 0 HZ2 LYS A 27 -16.530 7.440 -3.347 1.00 4.07 H new ATOM 0 HZ3 LYS A 27 -16.840 8.465 -4.665 1.00 4.07 H new ATOM 387 N SER A 28 -12.737 5.327 -0.763 1.00 0.83 N ATOM 388 CA SER A 28 -12.302 4.034 -0.256 1.00 1.35 C ATOM 389 C SER A 28 -13.053 2.911 -0.963 1.00 1.17 C ATOM 390 O SER A 28 -14.028 2.372 -0.433 1.00 1.46 O ATOM 391 CB SER A 28 -12.546 3.955 1.254 1.00 2.09 C ATOM 392 OG SER A 28 -12.025 5.093 1.916 1.00 2.46 O ATOM 0 H SER A 28 -13.746 5.474 -0.726 1.00 0.83 H new ATOM 0 HA SER A 28 -11.236 3.921 -0.451 1.00 1.35 H new ATOM 0 HB2 SER A 28 -13.616 3.875 1.449 1.00 2.09 H new ATOM 0 HB3 SER A 28 -12.081 3.054 1.654 1.00 2.09 H new ATOM 0 HG SER A 28 -12.195 5.018 2.878 1.00 2.46 H new ATOM 398 N THR A 29 -12.615 2.568 -2.163 1.00 1.02 N ATOM 399 CA THR A 29 -13.289 1.539 -2.934 1.00 1.07 C ATOM 400 C THR A 29 -12.367 0.360 -3.208 1.00 1.17 C ATOM 401 O THR A 29 -12.678 -0.782 -2.867 1.00 2.00 O ATOM 402 CB THR A 29 -13.812 2.105 -4.270 1.00 1.24 C ATOM 403 OG1 THR A 29 -14.544 3.316 -4.026 1.00 1.64 O ATOM 404 CG2 THR A 29 -14.710 1.098 -4.976 1.00 1.64 C ATOM 0 H THR A 29 -11.803 2.983 -2.620 1.00 1.02 H new ATOM 0 HA THR A 29 -14.133 1.191 -2.339 1.00 1.07 H new ATOM 0 HB THR A 29 -12.957 2.313 -4.914 1.00 1.24 H new ATOM 0 HG1 THR A 29 -14.874 3.675 -4.876 1.00 1.64 H new ATOM 0 HG21 THR A 29 -15.065 1.523 -5.915 1.00 1.64 H new ATOM 0 HG22 THR A 29 -14.146 0.188 -5.180 1.00 1.64 H new ATOM 0 HG23 THR A 29 -15.563 0.862 -4.339 1.00 1.64 H new ATOM 412 N GLY A 30 -11.222 0.657 -3.794 1.00 0.96 N ATOM 413 CA GLY A 30 -10.303 -0.377 -4.218 1.00 1.02 C ATOM 414 C GLY A 30 -10.548 -0.793 -5.657 1.00 1.05 C ATOM 415 O GLY A 30 -11.649 -0.609 -6.180 1.00 1.39 O ATOM 0 H GLY A 30 -10.908 1.608 -3.986 1.00 0.96 H new ATOM 0 HA2 GLY A 30 -9.279 -0.019 -4.112 1.00 1.02 H new ATOM 0 HA3 GLY A 30 -10.406 -1.245 -3.566 1.00 1.02 H new ATOM 419 N GLU A 31 -9.524 -1.320 -6.314 1.00 1.00 N ATOM 420 CA GLU A 31 -9.675 -1.837 -7.668 1.00 1.18 C ATOM 421 C GLU A 31 -9.779 -3.355 -7.642 1.00 0.94 C ATOM 422 O GLU A 31 -10.697 -3.937 -8.214 1.00 1.04 O ATOM 423 CB GLU A 31 -8.500 -1.429 -8.556 1.00 1.63 C ATOM 424 CG GLU A 31 -8.257 0.068 -8.616 1.00 2.14 C ATOM 425 CD GLU A 31 -7.200 0.435 -9.636 1.00 2.60 C ATOM 426 OE1 GLU A 31 -6.023 0.068 -9.436 1.00 2.90 O ATOM 427 OE2 GLU A 31 -7.533 1.107 -10.636 1.00 3.06 O ATOM 0 H GLU A 31 -8.581 -1.401 -5.933 1.00 1.00 H new ATOM 0 HA GLU A 31 -10.588 -1.410 -8.083 1.00 1.18 H new ATOM 0 HB2 GLU A 31 -7.597 -1.918 -8.192 1.00 1.63 H new ATOM 0 HB3 GLU A 31 -8.677 -1.798 -9.566 1.00 1.63 H new ATOM 0 HG2 GLU A 31 -9.189 0.576 -8.862 1.00 2.14 H new ATOM 0 HG3 GLU A 31 -7.950 0.424 -7.633 1.00 2.14 H new ATOM 434 N GLU A 32 -8.838 -3.986 -6.950 1.00 0.85 N ATOM 435 CA GLU A 32 -8.754 -5.427 -6.896 1.00 1.01 C ATOM 436 C GLU A 32 -9.784 -5.970 -5.913 1.00 1.08 C ATOM 437 O GLU A 32 -10.716 -6.678 -6.291 1.00 1.36 O ATOM 438 CB GLU A 32 -7.343 -5.828 -6.471 1.00 1.26 C ATOM 439 CG GLU A 32 -7.140 -7.318 -6.393 1.00 1.66 C ATOM 440 CD GLU A 32 -7.116 -7.969 -7.757 1.00 1.90 C ATOM 441 OE1 GLU A 32 -8.177 -8.411 -8.236 1.00 2.09 O ATOM 442 OE2 GLU A 32 -6.027 -8.047 -8.360 1.00 2.44 O ATOM 0 H GLU A 32 -8.115 -3.507 -6.413 1.00 0.85 H new ATOM 0 HA GLU A 32 -8.965 -5.847 -7.879 1.00 1.01 H new ATOM 0 HB2 GLU A 32 -6.626 -5.408 -7.177 1.00 1.26 H new ATOM 0 HB3 GLU A 32 -7.127 -5.388 -5.497 1.00 1.26 H new ATOM 0 HG2 GLU A 32 -6.203 -7.528 -5.877 1.00 1.66 H new ATOM 0 HG3 GLU A 32 -7.938 -7.760 -5.797 1.00 1.66 H new ATOM 603 N GLN A 44 -12.867 0.101 5.204 1.00 0.64 N ATOM 604 CA GLN A 44 -11.559 0.135 4.561 1.00 0.45 C ATOM 605 C GLN A 44 -10.893 1.479 4.790 1.00 0.42 C ATOM 606 O GLN A 44 -11.499 2.531 4.584 1.00 0.57 O ATOM 607 CB GLN A 44 -11.657 -0.095 3.058 1.00 0.42 C ATOM 608 CG GLN A 44 -12.585 -1.222 2.648 1.00 0.57 C ATOM 609 CD GLN A 44 -12.505 -1.522 1.164 1.00 0.64 C ATOM 610 OE1 GLN A 44 -11.751 -2.391 0.732 1.00 1.40 O ATOM 611 NE2 GLN A 44 -13.258 -0.778 0.369 1.00 1.18 N ATOM 0 HA GLN A 44 -10.970 -0.667 5.006 1.00 0.45 H new ATOM 0 HB2 GLN A 44 -11.996 0.827 2.585 1.00 0.42 H new ATOM 0 HB3 GLN A 44 -10.660 -0.305 2.671 1.00 0.42 H new ATOM 0 HG2 GLN A 44 -12.334 -2.120 3.212 1.00 0.57 H new ATOM 0 HG3 GLN A 44 -13.610 -0.959 2.908 1.00 0.57 H new ATOM 0 HE21 GLN A 44 -13.871 -0.067 0.767 1.00 1.18 H new ATOM 0 HE22 GLN A 44 -13.225 -0.916 -0.641 1.00 1.18 H new ATOM 620 N VAL A 45 -9.649 1.439 5.208 1.00 0.33 N ATOM 621 CA VAL A 45 -8.916 2.655 5.499 1.00 0.36 C ATOM 622 C VAL A 45 -8.090 3.087 4.301 1.00 0.27 C ATOM 623 O VAL A 45 -7.078 2.478 3.961 1.00 0.33 O ATOM 624 CB VAL A 45 -8.037 2.522 6.766 1.00 0.48 C ATOM 625 CG1 VAL A 45 -7.042 1.406 6.643 1.00 1.19 C ATOM 626 CG2 VAL A 45 -7.349 3.836 7.098 1.00 1.37 C ATOM 0 H VAL A 45 -9.121 0.579 5.355 1.00 0.33 H new ATOM 0 HA VAL A 45 -9.652 3.432 5.707 1.00 0.36 H new ATOM 0 HB VAL A 45 -8.701 2.272 7.593 1.00 0.48 H new ATOM 0 HG11 VAL A 45 -6.446 1.348 7.554 1.00 1.19 H new ATOM 0 HG12 VAL A 45 -7.569 0.464 6.493 1.00 1.19 H new ATOM 0 HG13 VAL A 45 -6.387 1.595 5.792 1.00 1.19 H new ATOM 0 HG21 VAL A 45 -6.739 3.711 7.993 1.00 1.37 H new ATOM 0 HG22 VAL A 45 -6.714 4.135 6.264 1.00 1.37 H new ATOM 0 HG23 VAL A 45 -8.100 4.605 7.276 1.00 1.37 H new ATOM 636 N ALA A 46 -8.563 4.123 3.639 1.00 0.24 N ATOM 637 CA ALA A 46 -7.891 4.658 2.478 1.00 0.21 C ATOM 638 C ALA A 46 -7.022 5.834 2.871 1.00 0.20 C ATOM 639 O ALA A 46 -7.517 6.939 3.096 1.00 0.30 O ATOM 640 CB ALA A 46 -8.902 5.075 1.429 1.00 0.29 C ATOM 0 H ALA A 46 -9.421 4.614 3.891 1.00 0.24 H new ATOM 0 HA ALA A 46 -7.254 3.881 2.055 1.00 0.21 H new ATOM 0 HB1 ALA A 46 -8.380 5.476 0.560 1.00 0.29 H new ATOM 0 HB2 ALA A 46 -9.494 4.210 1.130 1.00 0.29 H new ATOM 0 HB3 ALA A 46 -9.560 5.839 1.842 1.00 0.29 H new ATOM 646 N ILE A 47 -5.733 5.588 2.975 1.00 0.21 N ATOM 647 CA ILE A 47 -4.794 6.643 3.293 1.00 0.21 C ATOM 648 C ILE A 47 -4.033 7.062 2.051 1.00 0.20 C ATOM 649 O ILE A 47 -3.831 6.265 1.131 1.00 0.21 O ATOM 650 CB ILE A 47 -3.811 6.238 4.410 1.00 0.21 C ATOM 651 CG1 ILE A 47 -3.168 4.880 4.118 1.00 0.21 C ATOM 652 CG2 ILE A 47 -4.525 6.227 5.753 1.00 0.23 C ATOM 653 CD1 ILE A 47 -2.149 4.463 5.159 1.00 0.23 C ATOM 0 H ILE A 47 -5.312 4.668 2.844 1.00 0.21 H new ATOM 0 HA ILE A 47 -5.374 7.488 3.665 1.00 0.21 H new ATOM 0 HB ILE A 47 -3.009 6.976 4.448 1.00 0.21 H new ATOM 0 HG12 ILE A 47 -3.948 4.121 4.059 1.00 0.21 H new ATOM 0 HG13 ILE A 47 -2.685 4.917 3.141 1.00 0.21 H new ATOM 0 HG21 ILE A 47 -3.823 5.940 6.536 1.00 0.23 H new ATOM 0 HG22 ILE A 47 -4.918 7.222 5.965 1.00 0.23 H new ATOM 0 HG23 ILE A 47 -5.347 5.512 5.722 1.00 0.23 H new ATOM 0 HD11 ILE A 47 -1.732 3.492 4.891 1.00 0.23 H new ATOM 0 HD12 ILE A 47 -1.349 5.202 5.202 1.00 0.23 H new ATOM 0 HD13 ILE A 47 -2.632 4.394 6.134 1.00 0.23 H new ATOM 665 N GLN A 48 -3.641 8.326 2.018 1.00 0.24 N ATOM 666 CA GLN A 48 -2.963 8.879 0.859 1.00 0.25 C ATOM 667 C GLN A 48 -1.536 8.370 0.831 1.00 0.22 C ATOM 668 O GLN A 48 -0.795 8.485 1.810 1.00 0.36 O ATOM 669 CB GLN A 48 -3.006 10.410 0.884 1.00 0.36 C ATOM 670 CG GLN A 48 -3.096 11.031 -0.503 1.00 0.47 C ATOM 671 CD GLN A 48 -1.826 10.872 -1.317 1.00 1.43 C ATOM 672 OE1 GLN A 48 -0.718 10.904 -0.781 1.00 2.38 O ATOM 673 NE2 GLN A 48 -1.981 10.674 -2.615 1.00 1.78 N ATOM 0 H GLN A 48 -3.781 8.988 2.782 1.00 0.24 H new ATOM 0 HA GLN A 48 -3.473 8.556 -0.049 1.00 0.25 H new ATOM 0 HB2 GLN A 48 -3.862 10.733 1.476 1.00 0.36 H new ATOM 0 HB3 GLN A 48 -2.113 10.784 1.385 1.00 0.36 H new ATOM 0 HG2 GLN A 48 -3.925 10.575 -1.044 1.00 0.47 H new ATOM 0 HG3 GLN A 48 -3.325 12.092 -0.404 1.00 0.47 H new ATOM 0 HE21 GLN A 48 -2.917 10.655 -3.020 1.00 1.78 H new ATOM 0 HE22 GLN A 48 -1.165 10.541 -3.212 1.00 1.78 H new ATOM 682 N CYS A 49 -1.165 7.800 -0.291 1.00 0.26 N ATOM 683 CA CYS A 49 0.094 7.111 -0.408 1.00 0.25 C ATOM 684 C CYS A 49 0.984 7.797 -1.433 1.00 0.28 C ATOM 685 O CYS A 49 0.502 8.554 -2.279 1.00 0.32 O ATOM 686 CB CYS A 49 -0.160 5.657 -0.796 1.00 0.25 C ATOM 687 SG CYS A 49 1.091 4.499 -0.183 1.00 1.15 S ATOM 0 H CYS A 49 -1.725 7.802 -1.143 1.00 0.26 H new ATOM 0 HA CYS A 49 0.610 7.137 0.552 1.00 0.25 H new ATOM 0 HB2 CYS A 49 -1.136 5.356 -0.416 1.00 0.25 H new ATOM 0 HB3 CYS A 49 -0.205 5.585 -1.883 1.00 0.25 H new ATOM 692 N THR A 50 2.274 7.526 -1.359 1.00 0.28 N ATOM 693 CA THR A 50 3.243 8.194 -2.205 1.00 0.36 C ATOM 694 C THR A 50 4.435 7.283 -2.470 1.00 0.38 C ATOM 695 O THR A 50 5.106 6.818 -1.544 1.00 0.45 O ATOM 696 CB THR A 50 3.710 9.531 -1.579 1.00 0.46 C ATOM 697 OG1 THR A 50 4.813 10.080 -2.315 1.00 0.60 O ATOM 698 CG2 THR A 50 4.102 9.345 -0.124 1.00 0.54 C ATOM 0 H THR A 50 2.676 6.843 -0.717 1.00 0.28 H new ATOM 0 HA THR A 50 2.758 8.422 -3.154 1.00 0.36 H new ATOM 0 HB THR A 50 2.873 10.228 -1.627 1.00 0.46 H new ATOM 0 HG1 THR A 50 5.092 10.925 -1.904 1.00 0.60 H new ATOM 0 HG21 THR A 50 4.426 10.300 0.290 1.00 0.54 H new ATOM 0 HG22 THR A 50 3.245 8.977 0.440 1.00 0.54 H new ATOM 0 HG23 THR A 50 4.917 8.625 -0.056 1.00 0.54 H new ATOM 706 N GLN A 51 4.687 7.009 -3.734 1.00 0.39 N ATOM 707 CA GLN A 51 5.759 6.110 -4.096 1.00 0.42 C ATOM 708 C GLN A 51 6.794 6.831 -4.946 1.00 0.42 C ATOM 709 O GLN A 51 6.534 7.218 -6.085 1.00 0.58 O ATOM 710 CB GLN A 51 5.203 4.882 -4.817 1.00 0.57 C ATOM 711 CG GLN A 51 5.918 3.597 -4.433 1.00 0.66 C ATOM 712 CD GLN A 51 7.337 3.534 -4.955 1.00 1.01 C ATOM 713 OE1 GLN A 51 7.629 4.023 -6.041 1.00 2.08 O ATOM 714 NE2 GLN A 51 8.233 2.965 -4.161 1.00 0.74 N ATOM 0 H GLN A 51 4.167 7.394 -4.522 1.00 0.39 H new ATOM 0 HA GLN A 51 6.254 5.769 -3.187 1.00 0.42 H new ATOM 0 HB2 GLN A 51 4.142 4.783 -4.590 1.00 0.57 H new ATOM 0 HB3 GLN A 51 5.286 5.030 -5.894 1.00 0.57 H new ATOM 0 HG2 GLN A 51 5.931 3.505 -3.347 1.00 0.66 H new ATOM 0 HG3 GLN A 51 5.356 2.746 -4.818 1.00 0.66 H new ATOM 0 HE21 GLN A 51 7.944 2.571 -3.266 1.00 0.74 H new ATOM 0 HE22 GLN A 51 9.212 2.921 -4.445 1.00 0.74 H new ATOM 723 N ILE A 52 7.962 7.021 -4.357 1.00 0.43 N ATOM 724 CA ILE A 52 9.077 7.683 -5.014 1.00 0.50 C ATOM 725 C ILE A 52 9.652 6.779 -6.105 1.00 0.56 C ATOM 726 O ILE A 52 9.866 5.593 -5.864 1.00 0.65 O ATOM 727 CB ILE A 52 10.160 8.032 -3.970 1.00 0.63 C ATOM 728 CG1 ILE A 52 9.543 8.916 -2.883 1.00 0.72 C ATOM 729 CG2 ILE A 52 11.353 8.724 -4.614 1.00 0.85 C ATOM 730 CD1 ILE A 52 10.493 9.259 -1.761 1.00 0.95 C ATOM 0 H ILE A 52 8.165 6.719 -3.404 1.00 0.43 H new ATOM 0 HA ILE A 52 8.728 8.605 -5.480 1.00 0.50 H new ATOM 0 HB ILE A 52 10.528 7.108 -3.524 1.00 0.63 H new ATOM 0 HG12 ILE A 52 9.186 9.840 -3.339 1.00 0.72 H new ATOM 0 HG13 ILE A 52 8.673 8.409 -2.467 1.00 0.72 H new ATOM 0 HG21 ILE A 52 12.096 8.955 -3.850 1.00 0.85 H new ATOM 0 HG22 ILE A 52 11.795 8.066 -5.362 1.00 0.85 H new ATOM 0 HG23 ILE A 52 11.024 9.647 -5.091 1.00 0.85 H new ATOM 0 HD11 ILE A 52 9.982 9.887 -1.031 1.00 0.95 H new ATOM 0 HD12 ILE A 52 10.831 8.342 -1.278 1.00 0.95 H new ATOM 0 HD13 ILE A 52 11.352 9.795 -2.163 1.00 0.95 H new ATOM 742 N PRO A 53 9.902 7.352 -7.310 1.00 0.66 N ATOM 743 CA PRO A 53 10.332 6.620 -8.513 1.00 0.80 C ATOM 744 C PRO A 53 11.238 5.429 -8.227 1.00 0.82 C ATOM 745 O PRO A 53 12.246 5.545 -7.530 1.00 0.87 O ATOM 746 CB PRO A 53 11.082 7.694 -9.292 1.00 0.95 C ATOM 747 CG PRO A 53 10.361 8.960 -8.972 1.00 0.85 C ATOM 748 CD PRO A 53 9.767 8.791 -7.592 1.00 0.70 C ATOM 0 HA PRO A 53 9.487 6.174 -9.038 1.00 0.80 H new ATOM 0 HB2 PRO A 53 12.128 7.746 -8.990 1.00 0.95 H new ATOM 0 HB3 PRO A 53 11.069 7.490 -10.363 1.00 0.95 H new ATOM 0 HG2 PRO A 53 11.043 9.810 -8.997 1.00 0.85 H new ATOM 0 HG3 PRO A 53 9.580 9.156 -9.707 1.00 0.85 H new ATOM 0 HD2 PRO A 53 10.298 9.392 -6.854 1.00 0.70 H new ATOM 0 HD3 PRO A 53 8.723 9.105 -7.567 1.00 0.70 H new ATOM 756 N LEU A 54 10.878 4.302 -8.821 1.00 0.90 N ATOM 757 CA LEU A 54 11.426 3.014 -8.451 1.00 0.96 C ATOM 758 C LEU A 54 12.752 2.722 -9.142 1.00 0.90 C ATOM 759 O LEU A 54 12.900 2.928 -10.349 1.00 1.03 O ATOM 760 CB LEU A 54 10.431 1.898 -8.798 1.00 1.27 C ATOM 761 CG LEU A 54 8.980 2.126 -8.357 1.00 1.07 C ATOM 762 CD1 LEU A 54 8.191 2.874 -9.426 1.00 1.67 C ATOM 763 CD2 LEU A 54 8.310 0.800 -8.035 1.00 1.08 C ATOM 0 H LEU A 54 10.194 4.259 -9.576 1.00 0.90 H new ATOM 0 HA LEU A 54 11.606 3.047 -7.376 1.00 0.96 H new ATOM 0 HB2 LEU A 54 10.442 1.752 -9.878 1.00 1.27 H new ATOM 0 HB3 LEU A 54 10.785 0.971 -8.347 1.00 1.27 H new ATOM 0 HG LEU A 54 8.994 2.741 -7.457 1.00 1.07 H new ATOM 0 HD11 LEU A 54 7.166 3.021 -9.085 1.00 1.67 H new ATOM 0 HD12 LEU A 54 8.655 3.843 -9.609 1.00 1.67 H new ATOM 0 HD13 LEU A 54 8.187 2.293 -10.348 1.00 1.67 H new ATOM 0 HD21 LEU A 54 7.281 0.979 -7.724 1.00 1.08 H new ATOM 0 HD22 LEU A 54 8.316 0.165 -8.921 1.00 1.08 H new ATOM 0 HD23 LEU A 54 8.852 0.305 -7.229 1.00 1.08 H new ATOM 775 N LEU A 55 13.718 2.269 -8.362 1.00 0.88 N ATOM 776 CA LEU A 55 14.919 1.654 -8.892 1.00 0.96 C ATOM 777 C LEU A 55 14.734 0.140 -8.873 1.00 0.93 C ATOM 778 O LEU A 55 14.284 -0.420 -7.873 1.00 0.85 O ATOM 779 CB LEU A 55 16.139 2.050 -8.056 1.00 1.08 C ATOM 780 CG LEU A 55 16.445 3.550 -8.015 1.00 1.26 C ATOM 781 CD1 LEU A 55 17.671 3.818 -7.158 1.00 1.52 C ATOM 782 CD2 LEU A 55 16.644 4.099 -9.419 1.00 1.58 C ATOM 0 H LEU A 55 13.690 2.318 -7.344 1.00 0.88 H new ATOM 0 HA LEU A 55 15.088 1.996 -9.913 1.00 0.96 H new ATOM 0 HB2 LEU A 55 15.989 1.698 -7.035 1.00 1.08 H new ATOM 0 HB3 LEU A 55 17.012 1.528 -8.448 1.00 1.08 H new ATOM 0 HG LEU A 55 15.592 4.061 -7.569 1.00 1.26 H new ATOM 0 HD11 LEU A 55 17.875 4.889 -7.139 1.00 1.52 H new ATOM 0 HD12 LEU A 55 17.489 3.465 -6.143 1.00 1.52 H new ATOM 0 HD13 LEU A 55 18.529 3.292 -7.576 1.00 1.52 H new ATOM 0 HD21 LEU A 55 16.860 5.166 -9.365 1.00 1.58 H new ATOM 0 HD22 LEU A 55 17.477 3.584 -9.896 1.00 1.58 H new ATOM 0 HD23 LEU A 55 15.737 3.941 -10.003 1.00 1.58 H new ATOM 794 N ILE A 56 15.069 -0.519 -9.972 1.00 1.10 N ATOM 795 CA ILE A 56 14.791 -1.941 -10.118 1.00 1.16 C ATOM 796 C ILE A 56 15.607 -2.758 -9.127 1.00 1.07 C ATOM 797 O ILE A 56 16.816 -2.566 -8.985 1.00 1.14 O ATOM 798 CB ILE A 56 15.083 -2.466 -11.544 1.00 1.45 C ATOM 799 CG1 ILE A 56 14.312 -1.680 -12.614 1.00 1.68 C ATOM 800 CG2 ILE A 56 14.741 -3.946 -11.648 1.00 1.58 C ATOM 801 CD1 ILE A 56 14.923 -0.346 -12.987 1.00 2.11 C ATOM 0 H ILE A 56 15.533 -0.094 -10.775 1.00 1.10 H new ATOM 0 HA ILE A 56 13.725 -2.058 -9.920 1.00 1.16 H new ATOM 0 HB ILE A 56 16.148 -2.325 -11.726 1.00 1.45 H new ATOM 0 HG12 ILE A 56 14.238 -2.293 -13.512 1.00 1.68 H new ATOM 0 HG13 ILE A 56 13.296 -1.511 -12.258 1.00 1.68 H new ATOM 0 HG21 ILE A 56 14.953 -4.298 -12.658 1.00 1.58 H new ATOM 0 HG22 ILE A 56 15.342 -4.509 -10.934 1.00 1.58 H new ATOM 0 HG23 ILE A 56 13.684 -4.091 -11.427 1.00 1.58 H new ATOM 0 HD11 ILE A 56 14.309 0.135 -13.749 1.00 2.11 H new ATOM 0 HD12 ILE A 56 14.972 0.291 -12.104 1.00 2.11 H new ATOM 0 HD13 ILE A 56 15.929 -0.503 -13.377 1.00 2.11 H new ATOM 813 N GLY A 57 14.931 -3.670 -8.454 1.00 1.03 N ATOM 814 CA GLY A 57 15.578 -4.535 -7.487 1.00 1.00 C ATOM 815 C GLY A 57 15.669 -3.918 -6.103 1.00 0.86 C ATOM 816 O GLY A 57 16.260 -4.507 -5.196 1.00 0.90 O ATOM 0 H GLY A 57 13.929 -3.831 -8.560 1.00 1.03 H new ATOM 0 HA2 GLY A 57 15.029 -5.474 -7.424 1.00 1.00 H new ATOM 0 HA3 GLY A 57 16.582 -4.775 -7.838 1.00 1.00 H new ATOM 820 N ILE A 58 15.085 -2.740 -5.933 1.00 0.77 N ATOM 821 CA ILE A 58 15.160 -2.040 -4.662 1.00 0.66 C ATOM 822 C ILE A 58 13.929 -2.294 -3.801 1.00 0.61 C ATOM 823 O ILE A 58 12.838 -2.575 -4.298 1.00 0.69 O ATOM 824 CB ILE A 58 15.399 -0.517 -4.864 1.00 0.67 C ATOM 825 CG1 ILE A 58 16.879 -0.200 -4.654 1.00 0.72 C ATOM 826 CG2 ILE A 58 14.541 0.335 -3.932 1.00 0.60 C ATOM 827 CD1 ILE A 58 17.343 -0.433 -3.229 1.00 0.71 C ATOM 0 H ILE A 58 14.557 -2.252 -6.657 1.00 0.77 H new ATOM 0 HA ILE A 58 16.020 -2.443 -4.127 1.00 0.66 H new ATOM 0 HB ILE A 58 15.105 -0.268 -5.884 1.00 0.67 H new ATOM 0 HG12 ILE A 58 17.475 -0.815 -5.329 1.00 0.72 H new ATOM 0 HG13 ILE A 58 17.063 0.840 -4.924 1.00 0.72 H new ATOM 0 HG21 ILE A 58 14.745 1.390 -4.113 1.00 0.60 H new ATOM 0 HG22 ILE A 58 13.487 0.132 -4.121 1.00 0.60 H new ATOM 0 HG23 ILE A 58 14.777 0.092 -2.896 1.00 0.60 H new ATOM 0 HD11 ILE A 58 18.402 -0.189 -3.147 1.00 0.71 H new ATOM 0 HD12 ILE A 58 16.771 0.201 -2.552 1.00 0.71 H new ATOM 0 HD13 ILE A 58 17.189 -1.479 -2.963 1.00 0.71 H new ATOM 839 N ALA A 59 14.147 -2.210 -2.502 1.00 0.57 N ATOM 840 CA ALA A 59 13.125 -2.451 -1.507 1.00 0.59 C ATOM 841 C ALA A 59 12.342 -1.178 -1.202 1.00 0.49 C ATOM 842 O ALA A 59 12.899 -0.082 -1.152 1.00 0.50 O ATOM 843 CB ALA A 59 13.801 -2.960 -0.257 1.00 0.68 C ATOM 0 H ALA A 59 15.055 -1.968 -2.105 1.00 0.57 H new ATOM 0 HA ALA A 59 12.415 -3.187 -1.884 1.00 0.59 H new ATOM 0 HB1 ALA A 59 13.051 -3.150 0.511 1.00 0.68 H new ATOM 0 HB2 ALA A 59 14.333 -3.885 -0.482 1.00 0.68 H new ATOM 0 HB3 ALA A 59 14.508 -2.213 0.104 1.00 0.68 H new ATOM 849 N ILE A 60 11.041 -1.358 -0.972 1.00 0.46 N ATOM 850 CA ILE A 60 10.106 -0.263 -0.701 1.00 0.42 C ATOM 851 C ILE A 60 10.560 0.593 0.484 1.00 0.40 C ATOM 852 O ILE A 60 10.334 1.800 0.508 1.00 0.39 O ATOM 853 CB ILE A 60 8.691 -0.830 -0.405 1.00 0.53 C ATOM 854 CG1 ILE A 60 7.657 0.289 -0.239 1.00 0.61 C ATOM 855 CG2 ILE A 60 8.714 -1.713 0.836 1.00 0.62 C ATOM 856 CD1 ILE A 60 7.337 1.020 -1.524 1.00 0.69 C ATOM 0 H ILE A 60 10.601 -2.278 -0.968 1.00 0.46 H new ATOM 0 HA ILE A 60 10.079 0.368 -1.590 1.00 0.42 H new ATOM 0 HB ILE A 60 8.396 -1.434 -1.263 1.00 0.53 H new ATOM 0 HG12 ILE A 60 6.738 -0.135 0.165 1.00 0.61 H new ATOM 0 HG13 ILE A 60 8.026 1.006 0.494 1.00 0.61 H new ATOM 0 HG21 ILE A 60 7.713 -2.100 1.026 1.00 0.62 H new ATOM 0 HG22 ILE A 60 9.401 -2.545 0.678 1.00 0.62 H new ATOM 0 HG23 ILE A 60 9.045 -1.127 1.693 1.00 0.62 H new ATOM 0 HD11 ILE A 60 6.598 1.797 -1.326 1.00 0.69 H new ATOM 0 HD12 ILE A 60 8.245 1.475 -1.920 1.00 0.69 H new ATOM 0 HD13 ILE A 60 6.937 0.316 -2.253 1.00 0.69 H new ATOM 868 N GLU A 61 11.220 -0.034 1.450 1.00 0.49 N ATOM 869 CA GLU A 61 11.590 0.648 2.683 1.00 0.60 C ATOM 870 C GLU A 61 12.940 1.349 2.553 1.00 0.58 C ATOM 871 O GLU A 61 13.343 2.115 3.432 1.00 0.71 O ATOM 872 CB GLU A 61 11.574 -0.334 3.868 1.00 0.83 C ATOM 873 CG GLU A 61 12.356 -1.633 3.665 1.00 0.73 C ATOM 874 CD GLU A 61 13.859 -1.439 3.606 1.00 1.47 C ATOM 875 OE1 GLU A 61 14.445 -1.626 2.521 1.00 2.20 O ATOM 876 OE2 GLU A 61 14.454 -1.077 4.639 1.00 1.82 O ATOM 0 H GLU A 61 11.509 -1.011 1.403 1.00 0.49 H new ATOM 0 HA GLU A 61 10.848 1.423 2.876 1.00 0.60 H new ATOM 0 HB2 GLU A 61 11.974 0.176 4.744 1.00 0.83 H new ATOM 0 HB3 GLU A 61 10.538 -0.587 4.092 1.00 0.83 H new ATOM 0 HG2 GLU A 61 12.119 -2.320 4.478 1.00 0.73 H new ATOM 0 HG3 GLU A 61 12.023 -2.106 2.741 1.00 0.73 H new ATOM 883 N ASP A 62 13.625 1.090 1.452 1.00 0.54 N ATOM 884 CA ASP A 62 14.909 1.722 1.181 1.00 0.60 C ATOM 885 C ASP A 62 14.737 2.789 0.110 1.00 0.51 C ATOM 886 O ASP A 62 15.474 3.775 0.062 1.00 0.65 O ATOM 887 CB ASP A 62 15.929 0.674 0.724 1.00 0.75 C ATOM 888 CG ASP A 62 17.347 1.205 0.700 1.00 1.16 C ATOM 889 OD1 ASP A 62 17.976 1.305 1.773 1.00 1.22 O ATOM 890 OD2 ASP A 62 17.833 1.549 -0.397 1.00 1.98 O ATOM 0 H ASP A 62 13.313 0.444 0.727 1.00 0.54 H new ATOM 0 HA ASP A 62 15.277 2.188 2.095 1.00 0.60 H new ATOM 0 HB2 ASP A 62 15.880 -0.188 1.389 1.00 0.75 H new ATOM 0 HB3 ASP A 62 15.661 0.323 -0.272 1.00 0.75 H new ATOM 895 N GLU A 63 13.732 2.587 -0.733 1.00 0.40 N ATOM 896 CA GLU A 63 13.451 3.486 -1.839 1.00 0.40 C ATOM 897 C GLU A 63 12.855 4.800 -1.345 1.00 0.34 C ATOM 898 O GLU A 63 13.199 5.875 -1.832 1.00 0.42 O ATOM 899 CB GLU A 63 12.474 2.816 -2.809 1.00 0.43 C ATOM 900 CG GLU A 63 12.281 3.580 -4.106 1.00 0.64 C ATOM 901 CD GLU A 63 13.549 3.659 -4.926 1.00 1.40 C ATOM 902 OE1 GLU A 63 14.339 4.611 -4.727 1.00 2.09 O ATOM 903 OE2 GLU A 63 13.766 2.765 -5.765 1.00 1.68 O ATOM 0 H GLU A 63 13.091 1.796 -0.667 1.00 0.40 H new ATOM 0 HA GLU A 63 14.390 3.705 -2.347 1.00 0.40 H new ATOM 0 HB2 GLU A 63 12.834 1.813 -3.039 1.00 0.43 H new ATOM 0 HB3 GLU A 63 11.508 2.703 -2.317 1.00 0.43 H new ATOM 0 HG2 GLU A 63 11.501 3.098 -4.695 1.00 0.64 H new ATOM 0 HG3 GLU A 63 11.934 4.589 -3.882 1.00 0.64 H new ATOM 910 N CYS A 64 11.969 4.714 -0.368 1.00 0.29 N ATOM 911 CA CYS A 64 11.249 5.888 0.083 1.00 0.32 C ATOM 912 C CYS A 64 11.586 6.210 1.533 1.00 0.40 C ATOM 913 O CYS A 64 11.954 5.327 2.307 1.00 0.60 O ATOM 914 CB CYS A 64 9.744 5.662 -0.067 1.00 0.33 C ATOM 915 SG CYS A 64 9.009 4.663 1.268 1.00 0.47 S ATOM 0 H CYS A 64 11.734 3.852 0.123 1.00 0.29 H new ATOM 0 HA CYS A 64 11.551 6.735 -0.533 1.00 0.32 H new ATOM 0 HB2 CYS A 64 9.243 6.630 -0.101 1.00 0.33 H new ATOM 0 HB3 CYS A 64 9.554 5.171 -1.021 1.00 0.33 H new ATOM 920 N LYS A 65 11.461 7.478 1.898 1.00 0.43 N ATOM 921 CA LYS A 65 11.690 7.904 3.269 1.00 0.51 C ATOM 922 C LYS A 65 10.350 8.063 3.990 1.00 0.45 C ATOM 923 O LYS A 65 10.182 8.917 4.861 1.00 0.60 O ATOM 924 CB LYS A 65 12.472 9.222 3.282 1.00 0.69 C ATOM 925 CG LYS A 65 13.188 9.509 4.592 1.00 1.41 C ATOM 926 CD LYS A 65 14.296 8.503 4.853 1.00 1.33 C ATOM 927 CE LYS A 65 15.377 8.547 3.781 1.00 1.77 C ATOM 928 NZ LYS A 65 16.063 9.864 3.721 1.00 2.32 N ATOM 0 H LYS A 65 11.201 8.231 1.261 1.00 0.43 H new ATOM 0 HA LYS A 65 12.279 7.149 3.790 1.00 0.51 H new ATOM 0 HB2 LYS A 65 13.206 9.204 2.476 1.00 0.69 H new ATOM 0 HB3 LYS A 65 11.785 10.041 3.069 1.00 0.69 H new ATOM 0 HG2 LYS A 65 13.607 10.515 4.566 1.00 1.41 H new ATOM 0 HG3 LYS A 65 12.471 9.484 5.413 1.00 1.41 H new ATOM 0 HD2 LYS A 65 14.744 8.703 5.827 1.00 1.33 H new ATOM 0 HD3 LYS A 65 13.871 7.500 4.897 1.00 1.33 H new ATOM 0 HE2 LYS A 65 16.112 7.766 3.978 1.00 1.77 H new ATOM 0 HE3 LYS A 65 14.932 8.328 2.811 1.00 1.77 H new ATOM 0 HZ1 LYS A 65 16.876 9.803 3.075 1.00 2.32 H new ATOM 0 HZ2 LYS A 65 15.399 10.586 3.375 1.00 2.32 H new ATOM 0 HZ3 LYS A 65 16.395 10.126 4.671 1.00 2.32 H new ATOM 942 N ASN A 66 9.398 7.223 3.615 1.00 0.35 N ATOM 943 CA ASN A 66 8.059 7.256 4.190 1.00 0.30 C ATOM 944 C ASN A 66 7.776 5.936 4.897 1.00 0.29 C ATOM 945 O ASN A 66 8.702 5.166 5.153 1.00 0.41 O ATOM 946 CB ASN A 66 7.018 7.528 3.102 1.00 0.36 C ATOM 947 CG ASN A 66 7.054 8.961 2.604 1.00 0.59 C ATOM 948 OD1 ASN A 66 6.421 9.844 3.175 1.00 1.06 O ATOM 949 ND2 ASN A 66 7.782 9.198 1.522 1.00 1.02 N ATOM 0 H ASN A 66 9.529 6.501 2.906 1.00 0.35 H new ATOM 0 HA ASN A 66 7.999 8.064 4.919 1.00 0.30 H new ATOM 0 HB2 ASN A 66 7.189 6.852 2.264 1.00 0.36 H new ATOM 0 HB3 ASN A 66 6.024 7.308 3.492 1.00 0.36 H new ATOM 0 HD21 ASN A 66 7.830 10.141 1.136 1.00 1.02 H new ATOM 0 HD22 ASN A 66 8.294 8.437 1.075 1.00 1.02 H new ATOM 956 N THR A 67 6.517 5.665 5.220 1.00 0.28 N ATOM 957 CA THR A 67 6.187 4.467 5.960 1.00 0.27 C ATOM 958 C THR A 67 5.808 3.314 5.040 1.00 0.25 C ATOM 959 O THR A 67 4.880 3.415 4.234 1.00 0.26 O ATOM 960 CB THR A 67 5.048 4.697 6.967 1.00 0.29 C ATOM 961 OG1 THR A 67 5.304 5.883 7.732 1.00 0.34 O ATOM 962 CG2 THR A 67 4.935 3.496 7.896 1.00 0.31 C ATOM 0 H THR A 67 5.720 6.255 4.981 1.00 0.28 H new ATOM 0 HA THR A 67 7.092 4.204 6.508 1.00 0.27 H new ATOM 0 HB THR A 67 4.110 4.821 6.425 1.00 0.29 H new ATOM 0 HG1 THR A 67 4.574 6.025 8.370 1.00 0.34 H new ATOM 0 HG21 THR A 67 4.127 3.662 8.609 1.00 0.31 H new ATOM 0 HG22 THR A 67 4.724 2.601 7.310 1.00 0.31 H new ATOM 0 HG23 THR A 67 5.873 3.364 8.435 1.00 0.31 H new ATOM 970 N PRO A 68 6.545 2.211 5.166 1.00 0.28 N ATOM 971 CA PRO A 68 6.237 0.957 4.491 1.00 0.30 C ATOM 972 C PRO A 68 4.926 0.369 4.997 1.00 0.25 C ATOM 973 O PRO A 68 4.803 0.038 6.177 1.00 0.28 O ATOM 974 CB PRO A 68 7.386 0.018 4.871 1.00 0.38 C ATOM 975 CG PRO A 68 8.361 0.810 5.680 1.00 0.45 C ATOM 976 CD PRO A 68 7.739 2.129 6.007 1.00 0.38 C ATOM 0 HA PRO A 68 6.133 1.100 3.415 1.00 0.30 H new ATOM 0 HB2 PRO A 68 7.014 -0.832 5.443 1.00 0.38 H new ATOM 0 HB3 PRO A 68 7.865 -0.384 3.978 1.00 0.38 H new ATOM 0 HG2 PRO A 68 8.619 0.275 6.594 1.00 0.45 H new ATOM 0 HG3 PRO A 68 9.287 0.955 5.123 1.00 0.45 H new ATOM 0 HD2 PRO A 68 7.481 2.191 7.064 1.00 0.38 H new ATOM 0 HD3 PRO A 68 8.425 2.950 5.798 1.00 0.38 H new ATOM 984 N THR A 69 3.941 0.243 4.127 1.00 0.23 N ATOM 985 CA THR A 69 2.661 -0.305 4.536 1.00 0.21 C ATOM 986 C THR A 69 2.210 -1.426 3.601 1.00 0.23 C ATOM 987 O THR A 69 2.516 -1.415 2.407 1.00 0.29 O ATOM 988 CB THR A 69 1.569 0.789 4.590 1.00 0.24 C ATOM 989 OG1 THR A 69 1.382 1.368 3.298 1.00 0.31 O ATOM 990 CG2 THR A 69 1.925 1.891 5.579 1.00 0.30 C ATOM 0 H THR A 69 4.000 0.509 3.144 1.00 0.23 H new ATOM 0 HA THR A 69 2.800 -0.714 5.537 1.00 0.21 H new ATOM 0 HB THR A 69 0.648 0.309 4.920 1.00 0.24 H new ATOM 0 HG1 THR A 69 2.252 1.483 2.862 1.00 0.31 H new ATOM 0 HG21 THR A 69 1.134 2.641 5.589 1.00 0.30 H new ATOM 0 HG22 THR A 69 2.033 1.464 6.576 1.00 0.30 H new ATOM 0 HG23 THR A 69 2.864 2.358 5.281 1.00 0.30 H new ATOM 998 N CYS A 70 1.513 -2.403 4.164 1.00 0.23 N ATOM 999 CA CYS A 70 0.896 -3.465 3.381 1.00 0.27 C ATOM 1000 C CYS A 70 -0.578 -3.149 3.175 1.00 0.22 C ATOM 1001 O CYS A 70 -1.365 -3.164 4.127 1.00 0.27 O ATOM 1002 CB CYS A 70 1.039 -4.815 4.086 1.00 0.38 C ATOM 1003 SG CYS A 70 0.101 -6.167 3.295 1.00 1.26 S ATOM 0 H CYS A 70 1.360 -2.482 5.169 1.00 0.23 H new ATOM 0 HA CYS A 70 1.401 -3.526 2.417 1.00 0.27 H new ATOM 0 HB2 CYS A 70 2.094 -5.088 4.117 1.00 0.38 H new ATOM 0 HB3 CYS A 70 0.706 -4.711 5.119 1.00 0.38 H new ATOM 1008 N CYS A 71 -0.944 -2.848 1.944 1.00 0.21 N ATOM 1009 CA CYS A 71 -2.312 -2.481 1.617 1.00 0.19 C ATOM 1010 C CYS A 71 -3.078 -3.684 1.091 1.00 0.21 C ATOM 1011 O CYS A 71 -2.578 -4.441 0.258 1.00 0.28 O ATOM 1012 CB CYS A 71 -2.308 -1.364 0.575 1.00 0.22 C ATOM 1013 SG CYS A 71 -1.416 0.133 1.103 1.00 0.29 S ATOM 0 H CYS A 71 -0.308 -2.850 1.146 1.00 0.21 H new ATOM 0 HA CYS A 71 -2.807 -2.129 2.522 1.00 0.19 H new ATOM 0 HB2 CYS A 71 -1.857 -1.739 -0.344 1.00 0.22 H new ATOM 0 HB3 CYS A 71 -3.338 -1.097 0.339 1.00 0.22 H new ATOM 1018 N GLU A 72 -4.300 -3.852 1.583 1.00 0.22 N ATOM 1019 CA GLU A 72 -5.155 -4.934 1.167 1.00 0.24 C ATOM 1020 C GLU A 72 -5.656 -4.671 -0.253 1.00 0.25 C ATOM 1021 O GLU A 72 -6.050 -5.588 -0.976 1.00 0.37 O ATOM 1022 CB GLU A 72 -6.296 -5.079 2.183 1.00 0.27 C ATOM 1023 CG GLU A 72 -7.555 -5.685 1.617 1.00 1.10 C ATOM 1024 CD GLU A 72 -8.530 -6.131 2.690 1.00 1.22 C ATOM 1025 OE1 GLU A 72 -9.333 -5.296 3.154 1.00 1.53 O ATOM 1026 OE2 GLU A 72 -8.501 -7.316 3.076 1.00 1.37 O ATOM 0 H GLU A 72 -4.717 -3.236 2.281 1.00 0.22 H new ATOM 0 HA GLU A 72 -4.611 -5.878 1.142 1.00 0.24 H new ATOM 0 HB2 GLU A 72 -5.951 -5.695 3.014 1.00 0.27 H new ATOM 0 HB3 GLU A 72 -6.531 -4.096 2.591 1.00 0.27 H new ATOM 0 HG2 GLU A 72 -8.043 -4.957 0.970 1.00 1.10 H new ATOM 0 HG3 GLU A 72 -7.292 -6.540 0.994 1.00 1.10 H new ATOM 1033 N ASP A 73 -5.604 -3.406 -0.651 1.00 0.21 N ATOM 1034 CA ASP A 73 -5.878 -3.012 -2.027 1.00 0.24 C ATOM 1035 C ASP A 73 -5.342 -1.608 -2.259 1.00 0.22 C ATOM 1036 O ASP A 73 -4.995 -0.917 -1.306 1.00 0.19 O ATOM 1037 CB ASP A 73 -7.375 -3.047 -2.324 1.00 0.29 C ATOM 1038 CG ASP A 73 -7.654 -3.119 -3.808 1.00 0.79 C ATOM 1039 OD1 ASP A 73 -8.838 -3.035 -4.198 1.00 1.26 O ATOM 1040 OD2 ASP A 73 -6.698 -3.240 -4.590 1.00 1.03 O ATOM 0 H ASP A 73 -5.372 -2.628 -0.033 1.00 0.21 H new ATOM 0 HA ASP A 73 -5.385 -3.718 -2.696 1.00 0.24 H new ATOM 0 HB2 ASP A 73 -7.823 -3.908 -1.828 1.00 0.29 H new ATOM 0 HB3 ASP A 73 -7.848 -2.157 -1.908 1.00 0.29 H new ATOM 1045 N VAL A 74 -5.254 -1.194 -3.516 1.00 0.28 N ATOM 1046 CA VAL A 74 -4.807 0.150 -3.849 1.00 0.30 C ATOM 1047 C VAL A 74 -5.661 0.721 -4.979 1.00 0.43 C ATOM 1048 O VAL A 74 -6.290 -0.028 -5.729 1.00 0.68 O ATOM 1049 CB VAL A 74 -3.315 0.189 -4.277 1.00 0.38 C ATOM 1050 CG1 VAL A 74 -2.419 -0.456 -3.231 1.00 0.81 C ATOM 1051 CG2 VAL A 74 -3.105 -0.472 -5.630 1.00 1.07 C ATOM 0 H VAL A 74 -5.487 -1.772 -4.323 1.00 0.28 H new ATOM 0 HA VAL A 74 -4.915 0.752 -2.947 1.00 0.30 H new ATOM 0 HB VAL A 74 -3.037 1.239 -4.364 1.00 0.38 H new ATOM 0 HG11 VAL A 74 -1.382 -0.411 -3.563 1.00 0.81 H new ATOM 0 HG12 VAL A 74 -2.521 0.077 -2.286 1.00 0.81 H new ATOM 0 HG13 VAL A 74 -2.711 -1.497 -3.093 1.00 0.81 H new ATOM 0 HG21 VAL A 74 -2.049 -0.426 -5.897 1.00 1.07 H new ATOM 0 HG22 VAL A 74 -3.421 -1.514 -5.579 1.00 1.07 H new ATOM 0 HG23 VAL A 74 -3.693 0.049 -6.385 1.00 1.07 H new ATOM 1061 N GLU A 75 -5.698 2.040 -5.080 1.00 0.33 N ATOM 1062 CA GLU A 75 -6.333 2.712 -6.205 1.00 0.46 C ATOM 1063 C GLU A 75 -5.359 3.681 -6.850 1.00 0.50 C ATOM 1064 O GLU A 75 -4.323 4.023 -6.264 1.00 0.45 O ATOM 1065 CB GLU A 75 -7.612 3.439 -5.786 1.00 0.54 C ATOM 1066 CG GLU A 75 -8.782 2.503 -5.557 1.00 0.98 C ATOM 1067 CD GLU A 75 -10.073 3.226 -5.233 1.00 1.41 C ATOM 1068 OE1 GLU A 75 -10.706 3.758 -6.170 1.00 1.87 O ATOM 1069 OE2 GLU A 75 -10.484 3.234 -4.054 1.00 1.85 O ATOM 0 H GLU A 75 -5.292 2.672 -4.390 1.00 0.33 H new ATOM 0 HA GLU A 75 -6.615 1.950 -6.931 1.00 0.46 H new ATOM 0 HB2 GLU A 75 -7.420 4.001 -4.872 1.00 0.54 H new ATOM 0 HB3 GLU A 75 -7.879 4.163 -6.555 1.00 0.54 H new ATOM 0 HG2 GLU A 75 -8.929 1.892 -6.448 1.00 0.98 H new ATOM 0 HG3 GLU A 75 -8.540 1.823 -4.740 1.00 0.98 H new ATOM 1076 N ASP A 76 -5.701 4.119 -8.056 1.00 0.61 N ATOM 1077 CA ASP A 76 -4.803 4.929 -8.884 1.00 0.65 C ATOM 1078 C ASP A 76 -3.504 4.168 -9.115 1.00 0.67 C ATOM 1079 O ASP A 76 -3.505 2.937 -9.143 1.00 0.69 O ATOM 1080 CB ASP A 76 -4.525 6.303 -8.250 1.00 0.61 C ATOM 1081 CG ASP A 76 -5.772 7.162 -8.154 1.00 1.10 C ATOM 1082 OD1 ASP A 76 -6.237 7.412 -7.024 1.00 1.94 O ATOM 1083 OD2 ASP A 76 -6.297 7.579 -9.205 1.00 1.15 O ATOM 0 H ASP A 76 -6.604 3.926 -8.490 1.00 0.61 H new ATOM 0 HA ASP A 76 -5.291 5.114 -9.841 1.00 0.65 H new ATOM 0 HB2 ASP A 76 -4.108 6.162 -7.253 1.00 0.61 H new ATOM 0 HB3 ASP A 76 -3.772 6.826 -8.840 1.00 0.61 H new ATOM 1088 N ASP A 77 -2.403 4.876 -9.282 1.00 0.70 N ATOM 1089 CA ASP A 77 -1.100 4.221 -9.389 1.00 0.77 C ATOM 1090 C ASP A 77 -0.542 3.883 -8.007 1.00 0.67 C ATOM 1091 O ASP A 77 0.665 3.715 -7.832 1.00 0.81 O ATOM 1092 CB ASP A 77 -0.101 5.088 -10.158 1.00 0.89 C ATOM 1093 CG ASP A 77 -0.226 4.924 -11.656 1.00 1.36 C ATOM 1094 OD1 ASP A 77 0.246 3.896 -12.185 1.00 1.59 O ATOM 1095 OD2 ASP A 77 -0.778 5.828 -12.318 1.00 2.12 O ATOM 0 H ASP A 77 -2.377 5.894 -9.347 1.00 0.70 H new ATOM 0 HA ASP A 77 -1.248 3.294 -9.944 1.00 0.77 H new ATOM 0 HB2 ASP A 77 -0.256 6.135 -9.896 1.00 0.89 H new ATOM 0 HB3 ASP A 77 0.912 4.829 -9.851 1.00 0.89 H new ATOM 1100 N GLY A 78 -1.431 3.774 -7.028 1.00 0.51 N ATOM 1101 CA GLY A 78 -1.014 3.474 -5.676 1.00 0.44 C ATOM 1102 C GLY A 78 -0.992 4.707 -4.800 1.00 0.33 C ATOM 1103 O GLY A 78 -0.288 4.746 -3.795 1.00 0.35 O ATOM 0 H GLY A 78 -2.437 3.889 -7.149 1.00 0.51 H new ATOM 0 HA2 GLY A 78 -1.689 2.735 -5.244 1.00 0.44 H new ATOM 0 HA3 GLY A 78 -0.021 3.025 -5.695 1.00 0.44 H new ATOM 1107 N LEU A 79 -1.742 5.728 -5.200 1.00 0.27 N ATOM 1108 CA LEU A 79 -1.873 6.945 -4.414 1.00 0.22 C ATOM 1109 C LEU A 79 -2.857 6.734 -3.280 1.00 0.19 C ATOM 1110 O LEU A 79 -2.849 7.453 -2.287 1.00 0.22 O ATOM 1111 CB LEU A 79 -2.382 8.093 -5.283 1.00 0.26 C ATOM 1112 CG LEU A 79 -1.414 8.653 -6.335 1.00 0.32 C ATOM 1113 CD1 LEU A 79 -0.244 9.357 -5.670 1.00 1.10 C ATOM 1114 CD2 LEU A 79 -0.915 7.576 -7.286 1.00 0.94 C ATOM 0 H LEU A 79 -2.272 5.734 -6.072 1.00 0.27 H new ATOM 0 HA LEU A 79 -0.889 7.192 -4.015 1.00 0.22 H new ATOM 0 HB2 LEU A 79 -3.282 7.756 -5.797 1.00 0.26 H new ATOM 0 HB3 LEU A 79 -2.678 8.910 -4.625 1.00 0.26 H new ATOM 0 HG LEU A 79 -1.971 9.379 -6.928 1.00 0.32 H new ATOM 0 HD11 LEU A 79 0.429 9.746 -6.434 1.00 1.10 H new ATOM 0 HD12 LEU A 79 -0.614 10.181 -5.060 1.00 1.10 H new ATOM 0 HD13 LEU A 79 0.294 8.651 -5.038 1.00 1.10 H new ATOM 0 HD21 LEU A 79 -0.233 8.019 -8.012 1.00 0.94 H new ATOM 0 HD22 LEU A 79 -0.392 6.805 -6.720 1.00 0.94 H new ATOM 0 HD23 LEU A 79 -1.762 7.131 -7.808 1.00 0.94 H new ATOM 1126 N VAL A 80 -3.724 5.758 -3.453 1.00 0.19 N ATOM 1127 CA VAL A 80 -4.736 5.453 -2.467 1.00 0.20 C ATOM 1128 C VAL A 80 -4.594 4.009 -2.027 1.00 0.20 C ATOM 1129 O VAL A 80 -4.702 3.096 -2.842 1.00 0.27 O ATOM 1130 CB VAL A 80 -6.149 5.683 -3.033 1.00 0.27 C ATOM 1131 CG1 VAL A 80 -7.215 5.393 -1.987 1.00 0.28 C ATOM 1132 CG2 VAL A 80 -6.285 7.102 -3.568 1.00 0.33 C ATOM 0 H VAL A 80 -3.746 5.157 -4.277 1.00 0.19 H new ATOM 0 HA VAL A 80 -4.597 6.118 -1.614 1.00 0.20 H new ATOM 0 HB VAL A 80 -6.299 4.988 -3.859 1.00 0.27 H new ATOM 0 HG11 VAL A 80 -8.202 5.564 -2.416 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -7.135 4.355 -1.664 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -7.073 6.052 -1.130 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -7.290 7.247 -3.964 1.00 0.33 H new ATOM 0 HG22 VAL A 80 -6.107 7.813 -2.762 1.00 0.33 H new ATOM 0 HG23 VAL A 80 -5.556 7.263 -4.362 1.00 0.33 H new ATOM 1142 N GLY A 81 -4.317 3.805 -0.756 1.00 0.18 N ATOM 1143 CA GLY A 81 -4.172 2.461 -0.253 1.00 0.21 C ATOM 1144 C GLY A 81 -5.308 2.076 0.662 1.00 0.20 C ATOM 1145 O GLY A 81 -5.704 2.854 1.527 1.00 0.26 O ATOM 0 H GLY A 81 -4.190 4.543 -0.063 1.00 0.18 H new ATOM 0 HA2 GLY A 81 -4.127 1.763 -1.089 1.00 0.21 H new ATOM 0 HA3 GLY A 81 -3.228 2.375 0.285 1.00 0.21 H new ATOM 1149 N ILE A 82 -5.835 0.880 0.465 1.00 0.18 N ATOM 1150 CA ILE A 82 -6.919 0.368 1.278 1.00 0.17 C ATOM 1151 C ILE A 82 -6.375 -0.548 2.361 1.00 0.17 C ATOM 1152 O ILE A 82 -5.698 -1.536 2.063 1.00 0.19 O ATOM 1153 CB ILE A 82 -7.959 -0.405 0.426 1.00 0.19 C ATOM 1154 CG1 ILE A 82 -8.934 0.552 -0.265 1.00 0.26 C ATOM 1155 CG2 ILE A 82 -8.715 -1.417 1.270 1.00 0.20 C ATOM 1156 CD1 ILE A 82 -8.290 1.413 -1.323 1.00 0.30 C ATOM 0 H ILE A 82 -5.522 0.238 -0.263 1.00 0.18 H new ATOM 0 HA ILE A 82 -7.418 1.224 1.733 1.00 0.17 H new ATOM 0 HB ILE A 82 -7.411 -0.945 -0.346 1.00 0.19 H new ATOM 0 HG12 ILE A 82 -9.737 -0.028 -0.720 1.00 0.26 H new ATOM 0 HG13 ILE A 82 -9.391 1.196 0.486 1.00 0.26 H new ATOM 0 HG21 ILE A 82 -9.437 -1.944 0.646 1.00 0.20 H new ATOM 0 HG22 ILE A 82 -8.012 -2.133 1.696 1.00 0.20 H new ATOM 0 HG23 ILE A 82 -9.239 -0.901 2.075 1.00 0.20 H new ATOM 0 HD11 ILE A 82 -9.041 2.065 -1.769 1.00 0.30 H new ATOM 0 HD12 ILE A 82 -7.506 2.020 -0.871 1.00 0.30 H new ATOM 0 HD13 ILE A 82 -7.857 0.777 -2.095 1.00 0.30 H new ATOM 1168 N ASN A 83 -6.656 -0.198 3.611 1.00 0.18 N ATOM 1169 CA ASN A 83 -6.307 -1.042 4.752 1.00 0.21 C ATOM 1170 C ASN A 83 -4.809 -1.300 4.798 1.00 0.22 C ATOM 1171 O ASN A 83 -4.357 -2.447 4.829 1.00 0.29 O ATOM 1172 CB ASN A 83 -7.093 -2.353 4.698 1.00 0.23 C ATOM 1173 CG ASN A 83 -8.561 -2.145 4.995 1.00 0.28 C ATOM 1174 OD1 ASN A 83 -8.936 -1.227 5.723 1.00 0.34 O ATOM 1175 ND2 ASN A 83 -9.404 -2.985 4.428 1.00 0.29 N ATOM 0 H ASN A 83 -7.128 0.670 3.863 1.00 0.18 H new ATOM 0 HA ASN A 83 -6.578 -0.518 5.669 1.00 0.21 H new ATOM 0 HB2 ASN A 83 -6.983 -2.802 3.711 1.00 0.23 H new ATOM 0 HB3 ASN A 83 -6.674 -3.057 5.417 1.00 0.23 H new ATOM 0 HD21 ASN A 83 -10.407 -2.886 4.587 1.00 0.29 H new ATOM 0 HD22 ASN A 83 -9.054 -3.734 3.830 1.00 0.29 H new ATOM 1182 N CYS A 84 -4.050 -0.219 4.802 1.00 0.22 N ATOM 1183 CA CYS A 84 -2.599 -0.300 4.772 1.00 0.23 C ATOM 1184 C CYS A 84 -2.026 -0.315 6.181 1.00 0.25 C ATOM 1185 O CYS A 84 -2.086 0.682 6.903 1.00 0.33 O ATOM 1186 CB CYS A 84 -2.025 0.877 3.986 1.00 0.26 C ATOM 1187 SG CYS A 84 -2.736 1.071 2.325 1.00 0.81 S ATOM 0 H CYS A 84 -4.417 0.732 4.826 1.00 0.22 H new ATOM 0 HA CYS A 84 -2.319 -1.231 4.279 1.00 0.23 H new ATOM 0 HB2 CYS A 84 -2.191 1.794 4.551 1.00 0.26 H new ATOM 0 HB3 CYS A 84 -0.946 0.749 3.896 1.00 0.26 H new ATOM 1192 N THR A 85 -1.481 -1.453 6.572 1.00 0.25 N ATOM 1193 CA THR A 85 -0.847 -1.585 7.870 1.00 0.28 C ATOM 1194 C THR A 85 0.659 -1.379 7.743 1.00 0.24 C ATOM 1195 O THR A 85 1.299 -1.994 6.887 1.00 0.23 O ATOM 1196 CB THR A 85 -1.125 -2.971 8.482 1.00 0.36 C ATOM 1197 OG1 THR A 85 -2.538 -3.203 8.533 1.00 0.43 O ATOM 1198 CG2 THR A 85 -0.540 -3.079 9.883 1.00 0.44 C ATOM 0 H THR A 85 -1.465 -2.302 6.006 1.00 0.25 H new ATOM 0 HA THR A 85 -1.265 -0.823 8.527 1.00 0.28 H new ATOM 0 HB THR A 85 -0.650 -3.723 7.852 1.00 0.36 H new ATOM 0 HG1 THR A 85 -2.711 -4.086 8.921 1.00 0.43 H new ATOM 0 HG21 THR A 85 -0.751 -4.068 10.290 1.00 0.44 H new ATOM 0 HG22 THR A 85 0.539 -2.927 9.840 1.00 0.44 H new ATOM 0 HG23 THR A 85 -0.988 -2.319 10.524 1.00 0.44 H new ATOM 1206 N PRO A 86 1.235 -0.495 8.572 1.00 0.26 N ATOM 1207 CA PRO A 86 2.679 -0.247 8.590 1.00 0.28 C ATOM 1208 C PRO A 86 3.441 -1.502 8.983 1.00 0.33 C ATOM 1209 O PRO A 86 3.233 -2.053 10.064 1.00 0.39 O ATOM 1210 CB PRO A 86 2.845 0.850 9.651 1.00 0.37 C ATOM 1211 CG PRO A 86 1.493 1.456 9.783 1.00 0.35 C ATOM 1212 CD PRO A 86 0.536 0.329 9.569 1.00 0.29 C ATOM 0 HA PRO A 86 3.070 0.045 7.615 1.00 0.28 H new ATOM 0 HB2 PRO A 86 3.187 0.435 10.599 1.00 0.37 H new ATOM 0 HB3 PRO A 86 3.583 1.591 9.342 1.00 0.37 H new ATOM 0 HG2 PRO A 86 1.358 1.906 10.766 1.00 0.35 H new ATOM 0 HG3 PRO A 86 1.342 2.246 9.047 1.00 0.35 H new ATOM 0 HD2 PRO A 86 0.345 -0.222 10.490 1.00 0.29 H new ATOM 0 HD3 PRO A 86 -0.429 0.680 9.202 1.00 0.29 H new ATOM 1220 N ILE A 87 4.303 -1.964 8.098 1.00 0.37 N ATOM 1221 CA ILE A 87 4.983 -3.220 8.293 1.00 0.47 C ATOM 1222 C ILE A 87 6.398 -3.019 8.821 1.00 0.57 C ATOM 1223 O ILE A 87 7.102 -2.096 8.405 1.00 0.56 O ATOM 1224 CB ILE A 87 5.026 -4.031 6.989 1.00 0.47 C ATOM 1225 CG1 ILE A 87 5.368 -3.136 5.793 1.00 0.41 C ATOM 1226 CG2 ILE A 87 3.701 -4.744 6.773 1.00 0.53 C ATOM 1227 CD1 ILE A 87 5.560 -3.899 4.500 1.00 0.49 C ATOM 0 H ILE A 87 4.547 -1.481 7.233 1.00 0.37 H new ATOM 0 HA ILE A 87 4.415 -3.776 9.039 1.00 0.47 H new ATOM 0 HB ILE A 87 5.814 -4.780 7.075 1.00 0.47 H new ATOM 0 HG12 ILE A 87 4.572 -2.404 5.658 1.00 0.41 H new ATOM 0 HG13 ILE A 87 6.278 -2.579 6.015 1.00 0.41 H new ATOM 0 HG21 ILE A 87 3.742 -5.316 5.846 1.00 0.53 H new ATOM 0 HG22 ILE A 87 3.511 -5.419 7.607 1.00 0.53 H new ATOM 0 HG23 ILE A 87 2.898 -4.009 6.710 1.00 0.53 H new ATOM 0 HD11 ILE A 87 5.799 -3.201 3.698 1.00 0.49 H new ATOM 0 HD12 ILE A 87 6.376 -4.612 4.616 1.00 0.49 H new ATOM 0 HD13 ILE A 87 4.643 -4.434 4.254 1.00 0.49 H new ATOM 1239 N PRO A 88 6.818 -3.877 9.763 1.00 0.73 N ATOM 1240 CA PRO A 88 8.151 -3.820 10.363 1.00 0.86 C ATOM 1241 C PRO A 88 9.241 -4.259 9.392 1.00 0.92 C ATOM 1242 O PRO A 88 8.982 -4.978 8.426 1.00 0.96 O ATOM 1243 CB PRO A 88 8.063 -4.814 11.529 1.00 1.05 C ATOM 1244 CG PRO A 88 6.619 -5.109 11.697 1.00 1.04 C ATOM 1245 CD PRO A 88 6.035 -4.978 10.331 1.00 0.85 C ATOM 0 HA PRO A 88 8.415 -2.806 10.662 1.00 0.86 H new ATOM 0 HB2 PRO A 88 8.626 -5.722 11.313 1.00 1.05 H new ATOM 0 HB3 PRO A 88 8.484 -4.388 12.440 1.00 1.05 H new ATOM 0 HG2 PRO A 88 6.465 -6.111 12.097 1.00 1.04 H new ATOM 0 HG3 PRO A 88 6.153 -4.412 12.394 1.00 1.04 H new ATOM 0 HD2 PRO A 88 6.143 -5.895 9.752 1.00 0.85 H new ATOM 0 HD3 PRO A 88 4.971 -4.746 10.364 1.00 0.85 H new