USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 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 55 THR OG1 : rot 125:sc= 1.22 USER MOD Set 1.2: A 57 SER OG : rot -86:sc= 1.22 USER MOD Set 2.1: A 22 THR OG1 : rot -46:sc= -0.0772 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.986 K(o=0.91,f=-5.7!) USER MOD Set 3.1: A 7 THR OG1 : rot -140:sc= 1.6 USER MOD Set 3.2: A 9 THR OG1 : rot -23:sc= 0.831 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 159:sc= 1.28 (180deg=1.22) USER MOD Single : A 2 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.014) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -144:sc= 1.12 (180deg=-0.618!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -60:sc= 0.112 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -158:sc= 1.77 (180deg=0.999) USER MOD Single : A 29 LYS NZ :NH3+ -130:sc= -0.101 (180deg=-1.09) USER MOD Single : A 31 GLN : amide:sc= -0.0143 K(o=-0.014,f=-0.76) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.364 K(o=0.36,f=-2.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00418 X(o=-0.0042,f=-0.44) USER MOD Single : A 59 TYR OH : rot 130:sc= 0.226 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0203 K(o=0.02,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.719 -4.570 -4.146 1.00 0.78 N ATOM 2 CA MET A 1 12.486 -5.066 -2.771 1.00 0.70 C ATOM 3 C MET A 1 11.100 -5.587 -2.609 1.00 0.62 C ATOM 4 O MET A 1 10.198 -5.101 -3.288 1.00 0.68 O ATOM 5 CB MET A 1 12.945 -4.085 -1.678 1.00 0.75 C ATOM 6 CG MET A 1 11.936 -2.948 -1.501 1.00 0.79 C ATOM 7 SD MET A 1 12.760 -1.747 -0.413 1.00 1.10 S ATOM 8 CE MET A 1 11.299 -0.676 -0.548 1.00 0.84 C ATOM 0 H1 MET A 1 13.523 -3.910 -4.146 1.00 0.78 H new ATOM 0 H2 MET A 1 12.930 -5.372 -4.773 1.00 0.78 H new ATOM 0 H3 MET A 1 11.868 -4.078 -4.487 1.00 0.78 H new ATOM 0 HA MET A 1 13.140 -5.924 -2.620 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.067 -4.617 -0.735 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.920 -3.673 -1.940 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.677 -2.498 -2.460 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.008 -3.310 -1.058 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.456 0.229 0.038 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.139 -0.409 -1.593 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.424 -1.205 -0.171 1.00 0.84 H new ATOM 20 N GLN A 2 10.893 -6.557 -1.700 1.00 0.59 N ATOM 21 CA GLN A 2 9.632 -7.207 -1.520 1.00 0.56 C ATOM 22 C GLN A 2 8.918 -6.593 -0.366 1.00 0.50 C ATOM 23 O GLN A 2 9.352 -6.654 0.782 1.00 0.60 O ATOM 24 CB GLN A 2 9.766 -8.729 -1.342 1.00 0.71 C ATOM 25 CG GLN A 2 8.489 -9.552 -1.521 1.00 1.15 C ATOM 26 CD GLN A 2 8.788 -11.045 -1.492 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.751 -11.694 -2.535 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.212 -11.450 -0.265 1.00 1.72 N ATOM 0 H GLN A 2 11.622 -6.898 -1.074 1.00 0.59 H new ATOM 0 HA GLN A 2 9.050 -7.061 -2.430 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.508 -9.092 -2.053 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.160 -8.922 -0.344 1.00 0.71 H new ATOM 0 HG2 GLN A 2 7.780 -9.305 -0.731 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.015 -9.292 -2.467 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.188 -10.802 0.522 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.554 -12.402 -0.132 1.00 1.72 H new ATOM 37 N ILE A 3 7.709 -6.068 -0.637 1.00 0.44 N ATOM 38 CA ILE A 3 6.897 -5.560 0.425 1.00 0.42 C ATOM 39 C ILE A 3 5.615 -6.318 0.475 1.00 0.40 C ATOM 40 O ILE A 3 5.183 -6.978 -0.469 1.00 0.50 O ATOM 41 CB ILE A 3 6.641 -4.083 0.383 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.987 -3.596 -0.921 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.944 -3.282 0.553 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.307 -2.231 -0.823 1.00 0.72 C ATOM 0 H ILE A 3 7.301 -5.996 -1.569 1.00 0.44 H new ATOM 0 HA ILE A 3 7.471 -5.710 1.339 1.00 0.42 H new ATOM 0 HB ILE A 3 5.951 -3.911 1.209 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.749 -3.552 -1.699 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.249 -4.333 -1.239 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.723 -2.215 0.518 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.399 -3.527 1.513 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.635 -3.536 -0.251 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.874 -1.970 -1.789 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.519 -2.270 -0.071 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.042 -1.478 -0.539 1.00 0.72 H new ATOM 56 N PHE A 4 4.979 -6.353 1.660 1.00 0.37 N ATOM 57 CA PHE A 4 3.751 -7.057 1.858 1.00 0.38 C ATOM 58 C PHE A 4 2.608 -6.148 2.154 1.00 0.39 C ATOM 59 O PHE A 4 2.714 -5.250 2.988 1.00 0.60 O ATOM 60 CB PHE A 4 3.948 -8.024 3.038 1.00 0.45 C ATOM 61 CG PHE A 4 5.037 -8.994 2.735 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.882 -9.904 1.716 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.158 -9.027 3.531 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.929 -10.758 1.455 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.218 -9.841 3.207 1.00 1.40 C ATOM 66 CZ PHE A 4 7.119 -10.703 2.141 1.00 0.85 C ATOM 0 H PHE A 4 5.325 -5.883 2.497 1.00 0.37 H new ATOM 0 HA PHE A 4 3.506 -7.585 0.937 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.192 -7.463 3.940 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.020 -8.559 3.237 1.00 0.45 H new ATOM 0 HD1 PHE A 4 3.969 -9.947 1.140 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.206 -8.410 4.416 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.811 -11.501 0.680 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.127 -9.803 3.789 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.955 -11.322 1.850 1.00 0.85 H new ATOM 76 N VAL A 5 1.528 -6.281 1.363 1.00 0.35 N ATOM 77 CA VAL A 5 0.356 -5.486 1.566 1.00 0.35 C ATOM 78 C VAL A 5 -0.637 -6.404 2.193 1.00 0.35 C ATOM 79 O VAL A 5 -1.002 -7.400 1.571 1.00 0.46 O ATOM 80 CB VAL A 5 -0.152 -4.982 0.248 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.336 -4.037 0.514 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.939 -4.172 -0.471 1.00 0.56 C ATOM 0 H VAL A 5 1.466 -6.937 0.585 1.00 0.35 H new ATOM 0 HA VAL A 5 0.550 -4.615 2.192 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.446 -5.832 -0.368 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.720 -3.659 -0.434 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.125 -4.580 1.035 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.003 -3.201 1.130 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.556 -3.813 -1.426 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.228 -3.322 0.147 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.808 -4.806 -0.644 1.00 0.56 H new ATOM 92 N LYS A 6 -1.004 -6.125 3.456 1.00 0.36 N ATOM 93 CA LYS A 6 -1.861 -6.862 4.333 1.00 0.39 C ATOM 94 C LYS A 6 -3.174 -6.159 4.379 1.00 0.46 C ATOM 95 O LYS A 6 -3.277 -4.962 4.639 1.00 0.53 O ATOM 96 CB LYS A 6 -1.293 -7.018 5.753 1.00 0.54 C ATOM 97 CG LYS A 6 -1.942 -8.151 6.552 1.00 1.22 C ATOM 98 CD LYS A 6 -1.409 -9.563 6.302 1.00 1.37 C ATOM 99 CE LYS A 6 -2.055 -10.700 7.096 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.770 -10.661 8.547 1.00 2.09 N ATOM 0 H LYS A 6 -0.657 -5.282 3.914 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.961 -7.875 3.942 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.220 -7.199 5.688 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.426 -6.081 6.294 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.828 -7.928 7.613 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -3.011 -8.148 6.339 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -1.521 -9.785 5.241 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -0.340 -9.565 6.517 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -3.134 -10.665 6.948 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.709 -11.652 6.694 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -2.241 -11.461 9.015 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.743 -10.725 8.701 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -2.125 -9.769 8.947 1.00 2.09 H new ATOM 114 N THR A 7 -4.240 -6.888 3.999 1.00 0.58 N ATOM 115 CA THR A 7 -5.588 -6.414 3.983 1.00 0.78 C ATOM 116 C THR A 7 -6.378 -6.524 5.241 1.00 0.94 C ATOM 117 O THR A 7 -6.070 -7.109 6.279 1.00 0.99 O ATOM 118 CB THR A 7 -6.423 -6.952 2.858 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.915 -8.269 3.058 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.535 -7.021 1.605 1.00 0.92 C ATOM 0 H THR A 7 -4.156 -7.856 3.688 1.00 0.58 H new ATOM 0 HA THR A 7 -5.389 -5.353 3.836 1.00 0.78 H new ATOM 0 HB THR A 7 -7.280 -6.284 2.776 1.00 0.90 H new ATOM 0 HG1 THR A 7 -6.863 -8.769 2.217 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.116 -7.409 0.768 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.171 -6.023 1.362 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.688 -7.680 1.795 1.00 0.92 H new ATOM 128 N LEU A 8 -7.658 -6.109 5.285 1.00 1.17 N ATOM 129 CA LEU A 8 -8.566 -6.374 6.356 1.00 1.39 C ATOM 130 C LEU A 8 -9.196 -7.718 6.231 1.00 1.44 C ATOM 131 O LEU A 8 -9.509 -8.386 7.214 1.00 1.60 O ATOM 132 CB LEU A 8 -9.675 -5.345 6.631 1.00 1.66 C ATOM 133 CG LEU A 8 -9.056 -4.020 7.107 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.278 -3.171 7.493 1.00 2.53 C ATOM 135 CD2 LEU A 8 -8.138 -4.174 8.332 1.00 2.43 C ATOM 0 H LEU A 8 -8.079 -5.561 4.535 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.898 -6.312 7.215 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.260 -5.178 5.727 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.359 -5.729 7.388 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.424 -3.589 6.331 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -9.946 -2.196 7.849 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.920 -3.039 6.622 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.836 -3.675 8.282 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -7.737 -3.200 8.611 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -8.709 -4.584 9.165 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -7.316 -4.848 8.089 1.00 2.43 H new ATOM 147 N THR A 9 -9.389 -8.279 5.024 1.00 1.41 N ATOM 148 CA THR A 9 -9.822 -9.630 4.850 1.00 1.51 C ATOM 149 C THR A 9 -8.788 -10.571 5.367 1.00 1.37 C ATOM 150 O THR A 9 -9.065 -11.552 6.055 1.00 1.62 O ATOM 151 CB THR A 9 -10.160 -10.125 3.474 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.033 -10.068 2.614 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.316 -9.332 2.842 1.00 2.08 C ATOM 0 H THR A 9 -9.240 -7.780 4.147 1.00 1.41 H new ATOM 0 HA THR A 9 -10.764 -9.611 5.398 1.00 1.51 H new ATOM 0 HB THR A 9 -10.474 -11.162 3.592 1.00 1.65 H new ATOM 0 HG1 THR A 9 -8.397 -9.404 2.952 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.526 -9.725 1.847 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.206 -9.427 3.465 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.037 -8.281 2.765 1.00 2.08 H new ATOM 161 N GLY A 10 -7.503 -10.280 5.099 1.00 1.18 N ATOM 162 CA GLY A 10 -6.430 -11.042 5.660 1.00 1.22 C ATOM 163 C GLY A 10 -5.383 -11.439 4.678 1.00 0.99 C ATOM 164 O GLY A 10 -4.469 -12.180 5.040 1.00 1.31 O ATOM 0 H GLY A 10 -7.206 -9.516 4.493 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.964 -10.461 6.456 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.840 -11.941 6.120 1.00 1.22 H new ATOM 168 N LYS A 11 -5.473 -10.981 3.416 1.00 0.73 N ATOM 169 CA LYS A 11 -4.662 -11.393 2.314 1.00 0.60 C ATOM 170 C LYS A 11 -3.302 -10.790 2.390 1.00 0.51 C ATOM 171 O LYS A 11 -3.107 -9.580 2.497 1.00 0.63 O ATOM 172 CB LYS A 11 -5.269 -11.139 0.924 1.00 0.75 C ATOM 173 CG LYS A 11 -4.754 -11.944 -0.270 1.00 0.87 C ATOM 174 CD LYS A 11 -5.394 -11.448 -1.568 1.00 1.04 C ATOM 175 CE LYS A 11 -5.514 -12.573 -2.597 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.606 -12.220 -3.531 1.00 1.40 N ATOM 0 H LYS A 11 -6.159 -10.275 3.150 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.600 -12.476 2.417 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.343 -11.311 0.998 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.130 -10.083 0.693 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.670 -11.855 -0.335 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.979 -13.001 -0.128 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.382 -11.040 -1.355 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -4.797 -10.636 -1.983 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.575 -12.698 -3.137 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.726 -13.521 -2.103 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -7.117 -13.082 -3.809 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.263 -11.563 -3.064 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.206 -11.766 -4.377 1.00 1.40 H new ATOM 190 N THR A 12 -2.217 -11.585 2.418 1.00 0.49 N ATOM 191 CA THR A 12 -0.869 -11.146 2.228 1.00 0.48 C ATOM 192 C THR A 12 -0.490 -10.949 0.801 1.00 0.52 C ATOM 193 O THR A 12 0.027 -11.860 0.158 1.00 0.72 O ATOM 194 CB THR A 12 0.208 -11.872 2.979 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.134 -11.950 4.354 1.00 0.77 O ATOM 196 CG2 THR A 12 1.479 -11.006 2.972 1.00 0.78 C ATOM 0 H THR A 12 -2.285 -12.589 2.582 1.00 0.49 H new ATOM 0 HA THR A 12 -0.913 -10.169 2.710 1.00 0.48 H new ATOM 0 HB THR A 12 0.339 -12.852 2.521 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.571 -12.426 4.840 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.272 -11.520 3.514 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.796 -10.833 1.943 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.271 -10.050 3.453 1.00 0.78 H new ATOM 204 N ILE A 13 -0.704 -9.762 0.206 1.00 0.48 N ATOM 205 CA ILE A 13 -0.403 -9.593 -1.182 1.00 0.55 C ATOM 206 C ILE A 13 1.060 -9.317 -1.178 1.00 0.51 C ATOM 207 O ILE A 13 1.565 -8.509 -0.401 1.00 0.56 O ATOM 208 CB ILE A 13 -1.104 -8.449 -1.853 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.603 -8.657 -1.583 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.851 -8.384 -3.369 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.558 -7.581 -2.097 1.00 1.55 C ATOM 0 H ILE A 13 -1.077 -8.936 0.673 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.726 -10.472 -1.739 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.726 -7.508 -1.454 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.897 -9.609 -2.024 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.743 -8.748 -0.506 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.387 -7.534 -3.791 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.217 -8.268 -3.555 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.203 -9.304 -3.836 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.582 -7.851 -1.840 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.309 -6.624 -1.638 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.465 -7.499 -3.180 1.00 1.55 H new ATOM 223 N THR A 14 1.880 -10.001 -1.997 1.00 0.55 N ATOM 224 CA THR A 14 3.307 -9.987 -2.089 1.00 0.54 C ATOM 225 C THR A 14 3.664 -9.148 -3.266 1.00 0.55 C ATOM 226 O THR A 14 3.302 -9.604 -4.350 1.00 0.72 O ATOM 227 CB THR A 14 3.885 -11.367 -2.198 1.00 0.67 C ATOM 228 OG1 THR A 14 3.631 -11.988 -0.945 1.00 1.08 O ATOM 229 CG2 THR A 14 5.388 -11.513 -2.489 1.00 1.03 C ATOM 0 H THR A 14 1.486 -10.646 -2.682 1.00 0.55 H new ATOM 0 HA THR A 14 3.733 -9.569 -1.177 1.00 0.54 H new ATOM 0 HB THR A 14 3.412 -11.811 -3.074 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.070 -11.478 -0.232 1.00 1.08 H new ATOM 0 HG21 THR A 14 5.648 -12.570 -2.537 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.622 -11.038 -3.442 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.961 -11.034 -1.695 1.00 1.03 H new ATOM 237 N LEU A 15 4.372 -8.005 -3.211 1.00 0.50 N ATOM 238 CA LEU A 15 4.698 -7.168 -4.324 1.00 0.55 C ATOM 239 C LEU A 15 6.145 -6.814 -4.340 1.00 0.52 C ATOM 240 O LEU A 15 6.679 -6.653 -3.244 1.00 0.58 O ATOM 241 CB LEU A 15 3.873 -5.872 -4.257 1.00 0.69 C ATOM 242 CG LEU A 15 2.416 -6.167 -4.655 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.672 -4.862 -4.323 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.196 -6.539 -6.130 1.00 1.55 C ATOM 0 H LEU A 15 4.740 -7.643 -2.331 1.00 0.50 H new ATOM 0 HA LEU A 15 4.466 -7.723 -5.233 1.00 0.55 H new ATOM 0 HB2 LEU A 15 3.909 -5.458 -3.249 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.299 -5.123 -4.925 1.00 0.69 H new ATOM 0 HG LEU A 15 2.063 -7.048 -4.119 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.617 -4.971 -4.573 1.00 1.38 H new ATOM 0 HD12 LEU A 15 1.773 -4.646 -3.259 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.099 -4.043 -4.901 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.136 -6.727 -6.304 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.528 -5.718 -6.766 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.767 -7.436 -6.368 1.00 1.55 H new ATOM 256 N GLU A 16 6.716 -6.546 -5.528 1.00 0.59 N ATOM 257 CA GLU A 16 8.057 -6.098 -5.748 1.00 0.63 C ATOM 258 C GLU A 16 8.142 -4.662 -6.137 1.00 0.65 C ATOM 259 O GLU A 16 7.731 -4.315 -7.244 1.00 0.81 O ATOM 260 CB GLU A 16 8.830 -6.847 -6.846 1.00 0.76 C ATOM 261 CG GLU A 16 9.239 -8.242 -6.367 1.00 1.41 C ATOM 262 CD GLU A 16 10.336 -8.894 -7.196 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.248 -9.144 -8.427 1.00 1.95 O ATOM 264 OE2 GLU A 16 11.409 -9.183 -6.601 1.00 1.92 O ATOM 0 H GLU A 16 6.199 -6.651 -6.401 1.00 0.59 H new ATOM 0 HA GLU A 16 8.505 -6.292 -4.773 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.212 -6.931 -7.740 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.717 -6.279 -7.125 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.574 -8.174 -5.332 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.361 -8.888 -6.376 1.00 1.41 H new ATOM 271 N VAL A 17 8.562 -3.734 -5.259 1.00 0.61 N ATOM 272 CA VAL A 17 8.604 -2.321 -5.471 1.00 0.63 C ATOM 273 C VAL A 17 10.028 -1.892 -5.371 1.00 0.65 C ATOM 274 O VAL A 17 10.889 -2.717 -5.070 1.00 0.76 O ATOM 275 CB VAL A 17 7.718 -1.635 -4.475 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.286 -2.195 -4.450 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.342 -1.781 -3.076 1.00 0.92 C ATOM 0 H VAL A 17 8.897 -3.993 -4.331 1.00 0.61 H new ATOM 0 HA VAL A 17 8.228 -2.048 -6.457 1.00 0.63 H new ATOM 0 HB VAL A 17 7.643 -0.589 -4.773 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.697 -1.655 -3.708 1.00 0.96 H new ATOM 0 HG12 VAL A 17 5.831 -2.074 -5.433 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.314 -3.253 -4.191 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.707 -1.286 -2.341 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.431 -2.838 -2.826 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.331 -1.322 -3.069 1.00 0.92 H new ATOM 287 N GLU A 18 10.409 -0.629 -5.633 1.00 0.68 N ATOM 288 CA GLU A 18 11.720 -0.204 -5.247 1.00 0.74 C ATOM 289 C GLU A 18 11.534 1.027 -4.430 1.00 0.71 C ATOM 290 O GLU A 18 10.431 1.566 -4.496 1.00 0.74 O ATOM 291 CB GLU A 18 12.546 0.083 -6.513 1.00 0.88 C ATOM 292 CG GLU A 18 13.078 -1.107 -7.314 1.00 1.16 C ATOM 293 CD GLU A 18 14.202 -1.859 -6.614 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.279 -1.212 -6.513 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.051 -3.075 -6.325 1.00 2.35 O ATOM 0 H GLU A 18 9.834 0.076 -6.095 1.00 0.68 H new ATOM 0 HA GLU A 18 12.253 -0.961 -4.672 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.932 0.687 -7.181 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.399 0.697 -6.222 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.258 -1.797 -7.511 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.436 -0.753 -8.281 1.00 1.16 H new ATOM 302 N PRO A 19 12.451 1.561 -3.679 1.00 0.74 N ATOM 303 CA PRO A 19 12.182 2.637 -2.771 1.00 0.74 C ATOM 304 C PRO A 19 12.017 3.968 -3.419 1.00 0.70 C ATOM 305 O PRO A 19 11.480 4.887 -2.803 1.00 0.74 O ATOM 306 CB PRO A 19 13.389 2.716 -1.839 1.00 0.86 C ATOM 307 CG PRO A 19 14.509 1.854 -2.441 1.00 0.95 C ATOM 308 CD PRO A 19 13.658 0.866 -3.255 1.00 0.82 C ATOM 0 HA PRO A 19 11.237 2.425 -2.272 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.720 3.749 -1.730 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.126 2.359 -0.843 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.193 2.431 -3.064 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.112 1.359 -1.680 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.215 0.505 -4.120 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.405 -0.006 -2.652 1.00 0.82 H new ATOM 316 N SER A 20 12.572 4.134 -4.634 1.00 0.70 N ATOM 317 CA SER A 20 12.302 5.375 -5.291 1.00 0.74 C ATOM 318 C SER A 20 11.021 5.353 -6.052 1.00 0.71 C ATOM 319 O SER A 20 10.835 6.080 -7.026 1.00 0.80 O ATOM 320 CB SER A 20 13.483 5.668 -6.232 1.00 0.89 C ATOM 321 OG SER A 20 14.693 5.752 -5.494 1.00 1.45 O ATOM 0 H SER A 20 13.163 3.467 -5.131 1.00 0.70 H new ATOM 0 HA SER A 20 12.192 6.158 -4.541 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.561 4.882 -6.983 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.309 6.603 -6.765 1.00 0.89 H new ATOM 0 HG SER A 20 15.437 5.937 -6.105 1.00 1.45 H new ATOM 327 N ASP A 21 10.101 4.394 -5.844 1.00 0.70 N ATOM 328 CA ASP A 21 8.760 4.387 -6.342 1.00 0.73 C ATOM 329 C ASP A 21 7.856 5.021 -5.343 1.00 0.64 C ATOM 330 O ASP A 21 8.192 5.253 -4.182 1.00 0.66 O ATOM 331 CB ASP A 21 8.227 2.978 -6.656 1.00 0.87 C ATOM 332 CG ASP A 21 9.006 2.371 -7.814 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.361 3.055 -8.810 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.285 1.162 -7.597 1.00 1.50 O ATOM 0 H ASP A 21 10.310 3.565 -5.288 1.00 0.70 H new ATOM 0 HA ASP A 21 8.778 4.944 -7.279 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.316 2.342 -5.775 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.168 3.029 -6.907 1.00 0.87 H new ATOM 339 N THR A 22 6.627 5.313 -5.803 1.00 0.63 N ATOM 340 CA THR A 22 5.642 6.010 -5.034 1.00 0.58 C ATOM 341 C THR A 22 4.633 5.021 -4.557 1.00 0.53 C ATOM 342 O THR A 22 4.613 3.883 -5.021 1.00 0.58 O ATOM 343 CB THR A 22 5.004 7.180 -5.719 1.00 0.63 C ATOM 344 OG1 THR A 22 4.157 6.888 -6.821 1.00 0.70 O ATOM 345 CG2 THR A 22 5.988 8.200 -6.318 1.00 0.75 C ATOM 0 H THR A 22 6.308 5.057 -6.737 1.00 0.63 H new ATOM 0 HA THR A 22 6.159 6.471 -4.192 1.00 0.58 H new ATOM 0 HB THR A 22 4.442 7.568 -4.870 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.598 6.241 -7.410 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.431 9.008 -6.791 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.617 8.607 -5.526 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.615 7.708 -7.062 1.00 0.75 H new ATOM 353 N ILE A 23 3.694 5.497 -3.720 1.00 0.51 N ATOM 354 CA ILE A 23 2.560 4.806 -3.189 1.00 0.48 C ATOM 355 C ILE A 23 1.548 4.683 -4.274 1.00 0.48 C ATOM 356 O ILE A 23 0.988 3.598 -4.419 1.00 0.51 O ATOM 357 CB ILE A 23 2.016 5.534 -1.996 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.047 5.470 -0.856 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.598 5.075 -1.615 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.278 4.086 -0.249 1.00 0.73 C ATOM 0 H ILE A 23 3.735 6.459 -3.384 1.00 0.51 H new ATOM 0 HA ILE A 23 2.841 3.810 -2.847 1.00 0.48 H new ATOM 0 HB ILE A 23 1.874 6.586 -2.242 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.999 5.846 -1.230 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.727 6.146 -0.063 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.255 5.636 -0.745 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.079 5.253 -2.451 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.611 4.011 -1.379 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.022 4.156 0.544 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.342 3.709 0.164 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.634 3.405 -1.022 1.00 0.73 H new ATOM 372 N GLU A 24 1.521 5.684 -5.174 1.00 0.50 N ATOM 373 CA GLU A 24 0.788 5.648 -6.402 1.00 0.53 C ATOM 374 C GLU A 24 1.125 4.525 -7.321 1.00 0.50 C ATOM 375 O GLU A 24 0.221 3.818 -7.764 1.00 0.55 O ATOM 376 CB GLU A 24 0.985 6.876 -7.307 1.00 0.64 C ATOM 377 CG GLU A 24 -0.142 7.012 -8.334 1.00 0.95 C ATOM 378 CD GLU A 24 0.181 8.155 -9.284 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.275 8.020 -9.896 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.589 9.152 -9.310 1.00 1.56 O ATOM 0 H GLU A 24 2.033 6.556 -5.039 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.221 5.567 -5.998 1.00 0.53 H new ATOM 0 HB2 GLU A 24 1.029 7.776 -6.694 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.941 6.796 -7.825 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.257 6.082 -8.891 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.089 7.200 -7.829 1.00 0.95 H new ATOM 387 N ASN A 25 2.422 4.191 -7.447 1.00 0.51 N ATOM 388 CA ASN A 25 2.932 3.047 -8.136 1.00 0.52 C ATOM 389 C ASN A 25 2.522 1.775 -7.479 1.00 0.47 C ATOM 390 O ASN A 25 2.113 0.785 -8.083 1.00 0.53 O ATOM 391 CB ASN A 25 4.468 2.956 -8.171 1.00 0.64 C ATOM 392 CG ASN A 25 5.036 4.091 -9.009 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.908 4.780 -8.482 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.682 4.102 -10.322 1.00 1.57 N ATOM 0 H ASN A 25 3.164 4.760 -7.039 1.00 0.51 H new ATOM 0 HA ASN A 25 2.524 3.173 -9.139 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.867 3.006 -7.158 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.775 1.996 -8.587 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.158 4.726 -10.973 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.941 3.486 -10.656 1.00 1.57 H new ATOM 401 N VAL A 26 2.693 1.657 -6.150 1.00 0.45 N ATOM 402 CA VAL A 26 2.226 0.584 -5.328 1.00 0.44 C ATOM 403 C VAL A 26 0.768 0.293 -5.427 1.00 0.40 C ATOM 404 O VAL A 26 0.309 -0.820 -5.678 1.00 0.44 O ATOM 405 CB VAL A 26 2.725 0.646 -3.915 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.182 -0.618 -3.229 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.259 0.697 -3.810 1.00 0.62 C ATOM 0 H VAL A 26 3.194 2.364 -5.612 1.00 0.45 H new ATOM 0 HA VAL A 26 2.696 -0.294 -5.771 1.00 0.44 H new ATOM 0 HB VAL A 26 2.380 1.565 -3.442 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.510 -0.637 -2.190 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.093 -0.613 -3.266 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.558 -1.502 -3.744 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.551 0.741 -2.761 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.685 -0.196 -4.268 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.630 1.582 -4.327 1.00 0.62 H new ATOM 417 N LYS A 27 -0.005 1.392 -5.469 1.00 0.40 N ATOM 418 CA LYS A 27 -1.391 1.326 -5.815 1.00 0.41 C ATOM 419 C LYS A 27 -1.754 0.773 -7.149 1.00 0.38 C ATOM 420 O LYS A 27 -2.532 -0.167 -7.304 1.00 0.42 O ATOM 421 CB LYS A 27 -2.071 2.694 -5.637 1.00 0.51 C ATOM 422 CG LYS A 27 -2.077 3.109 -4.164 1.00 0.76 C ATOM 423 CD LYS A 27 -3.113 4.207 -3.914 1.00 0.82 C ATOM 424 CE LYS A 27 -3.204 4.614 -2.442 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.154 5.743 -2.337 1.00 1.11 N ATOM 0 H LYS A 27 0.332 2.332 -5.262 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.763 0.585 -5.108 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.548 3.445 -6.229 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.094 2.648 -6.011 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.299 2.244 -3.539 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.087 3.464 -3.877 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.860 5.082 -4.513 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.090 3.862 -4.252 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.542 3.774 -1.835 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.223 4.905 -2.066 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.967 6.273 -1.462 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.036 6.373 -3.156 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.127 5.377 -2.319 1.00 1.11 H new ATOM 439 N ALA A 28 -1.081 1.203 -8.232 1.00 0.39 N ATOM 440 CA ALA A 28 -1.101 0.775 -9.598 1.00 0.39 C ATOM 441 C ALA A 28 -0.735 -0.657 -9.791 1.00 0.36 C ATOM 442 O ALA A 28 -1.420 -1.378 -10.514 1.00 0.42 O ATOM 443 CB ALA A 28 -0.223 1.723 -10.431 1.00 0.51 C ATOM 0 H ALA A 28 -0.420 1.973 -8.125 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.131 0.831 -9.949 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.232 1.405 -11.474 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.613 2.738 -10.358 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.799 1.699 -10.053 1.00 0.51 H new ATOM 449 N LYS A 29 0.256 -1.139 -9.019 1.00 0.39 N ATOM 450 CA LYS A 29 0.596 -2.518 -8.855 1.00 0.43 C ATOM 451 C LYS A 29 -0.494 -3.320 -8.229 1.00 0.44 C ATOM 452 O LYS A 29 -0.791 -4.404 -8.729 1.00 0.54 O ATOM 453 CB LYS A 29 1.800 -2.825 -7.949 1.00 0.54 C ATOM 454 CG LYS A 29 3.019 -2.400 -8.770 1.00 0.65 C ATOM 455 CD LYS A 29 4.325 -2.802 -8.081 1.00 1.08 C ATOM 456 CE LYS A 29 5.416 -2.219 -8.983 1.00 1.24 C ATOM 457 NZ LYS A 29 5.421 -3.039 -10.215 1.00 1.44 N ATOM 0 H LYS A 29 0.859 -0.523 -8.474 1.00 0.39 H new ATOM 0 HA LYS A 29 0.811 -2.781 -9.891 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.741 -2.273 -7.011 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.844 -3.884 -7.693 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.971 -2.858 -9.758 1.00 0.65 H new ATOM 0 HG3 LYS A 29 3.001 -1.320 -8.918 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.384 -2.397 -7.071 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.414 -3.885 -7.996 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.212 -1.173 -9.213 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.387 -2.253 -8.490 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.393 -3.342 -10.427 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.820 -3.877 -10.077 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.053 -2.476 -11.008 1.00 1.44 H new ATOM 471 N ILE A 30 -1.176 -2.825 -7.182 1.00 0.41 N ATOM 472 CA ILE A 30 -2.252 -3.474 -6.498 1.00 0.44 C ATOM 473 C ILE A 30 -3.451 -3.542 -7.378 1.00 0.45 C ATOM 474 O ILE A 30 -4.203 -4.515 -7.424 1.00 0.56 O ATOM 475 CB ILE A 30 -2.580 -2.873 -5.163 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.487 -3.222 -4.137 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.869 -3.390 -4.504 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.534 -2.422 -2.837 1.00 1.32 C ATOM 0 H ILE A 30 -0.961 -1.910 -6.787 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.912 -4.485 -6.274 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.679 -1.811 -5.389 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.564 -4.282 -3.895 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.513 -3.071 -4.602 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.012 -2.892 -3.545 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.719 -3.180 -5.153 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.791 -4.466 -4.346 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.723 -2.743 -2.183 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.423 -1.361 -3.059 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.490 -2.591 -2.340 1.00 1.32 H new ATOM 490 N GLN A 31 -3.696 -2.568 -8.274 1.00 0.41 N ATOM 491 CA GLN A 31 -4.757 -2.583 -9.234 1.00 0.48 C ATOM 492 C GLN A 31 -4.582 -3.584 -10.324 1.00 0.52 C ATOM 493 O GLN A 31 -5.475 -4.406 -10.522 1.00 0.66 O ATOM 494 CB GLN A 31 -5.007 -1.173 -9.794 1.00 0.52 C ATOM 495 CG GLN A 31 -6.253 -1.103 -10.680 1.00 0.70 C ATOM 496 CD GLN A 31 -6.331 0.236 -11.399 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.317 0.789 -11.821 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.579 0.773 -11.454 1.00 1.43 N ATOM 0 H GLN A 31 -3.123 -1.726 -8.331 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.645 -2.909 -8.692 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.114 -0.471 -8.967 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.138 -0.856 -10.370 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.231 -1.912 -11.410 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.146 -1.247 -10.071 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -8.374 0.254 -11.083 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -7.720 1.695 -11.867 1.00 1.43 H new ATOM 507 N ASP A 32 -3.381 -3.617 -10.927 1.00 0.50 N ATOM 508 CA ASP A 32 -2.805 -4.594 -11.798 1.00 0.60 C ATOM 509 C ASP A 32 -3.051 -5.964 -11.266 1.00 0.65 C ATOM 510 O ASP A 32 -3.700 -6.808 -11.880 1.00 0.81 O ATOM 511 CB ASP A 32 -1.363 -4.275 -12.223 1.00 0.67 C ATOM 512 CG ASP A 32 -0.904 -5.300 -13.252 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.388 -6.380 -12.860 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.980 -4.999 -14.472 1.00 1.55 O ATOM 0 H ASP A 32 -2.727 -2.849 -10.780 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.320 -4.554 -12.758 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.309 -3.271 -12.644 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.703 -4.293 -11.355 1.00 0.67 H new ATOM 519 N LYS A 33 -2.557 -6.218 -10.041 1.00 0.62 N ATOM 520 CA LYS A 33 -2.526 -7.481 -9.372 1.00 0.73 C ATOM 521 C LYS A 33 -3.886 -7.966 -9.003 1.00 0.69 C ATOM 522 O LYS A 33 -4.173 -9.136 -9.246 1.00 0.83 O ATOM 523 CB LYS A 33 -1.640 -7.371 -8.119 1.00 0.85 C ATOM 524 CG LYS A 33 -1.468 -8.687 -7.360 1.00 1.31 C ATOM 525 CD LYS A 33 -0.767 -9.805 -8.134 1.00 1.71 C ATOM 526 CE LYS A 33 0.621 -9.395 -8.633 1.00 2.26 C ATOM 527 NZ LYS A 33 1.138 -10.615 -9.291 1.00 2.62 N ATOM 0 H LYS A 33 -2.146 -5.477 -9.473 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.109 -8.213 -10.063 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.657 -7.002 -8.413 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.071 -6.629 -7.446 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.903 -8.490 -6.449 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.452 -9.042 -7.055 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.674 -10.682 -7.494 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.384 -10.095 -8.985 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.564 -8.559 -9.330 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.264 -9.081 -7.811 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.090 -10.430 -9.666 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.183 -11.390 -8.599 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.505 -10.884 -10.071 1.00 2.62 H new ATOM 541 N GLU A 34 -4.664 -7.128 -8.294 1.00 0.63 N ATOM 542 CA GLU A 34 -5.907 -7.482 -7.682 1.00 0.67 C ATOM 543 C GLU A 34 -7.078 -7.005 -8.470 1.00 0.69 C ATOM 544 O GLU A 34 -7.855 -7.697 -9.126 1.00 0.95 O ATOM 545 CB GLU A 34 -5.955 -7.101 -6.193 1.00 0.73 C ATOM 546 CG GLU A 34 -5.161 -8.112 -5.363 1.00 0.83 C ATOM 547 CD GLU A 34 -5.903 -9.361 -4.912 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.033 -9.189 -4.380 1.00 1.48 O ATOM 549 OE2 GLU A 34 -5.365 -10.488 -5.084 1.00 1.37 O ATOM 0 H GLU A 34 -4.412 -6.152 -8.140 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.976 -8.570 -7.697 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.544 -6.101 -6.052 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.989 -7.071 -5.851 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.294 -8.423 -5.945 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.783 -7.602 -4.477 1.00 0.83 H new ATOM 556 N GLY A 35 -7.291 -5.682 -8.358 1.00 0.63 N ATOM 557 CA GLY A 35 -8.339 -5.027 -9.078 1.00 0.68 C ATOM 558 C GLY A 35 -8.856 -3.781 -8.447 1.00 0.76 C ATOM 559 O GLY A 35 -9.958 -3.289 -8.685 1.00 1.12 O ATOM 0 H GLY A 35 -6.736 -5.064 -7.767 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.977 -4.786 -10.077 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.167 -5.725 -9.199 1.00 0.68 H new ATOM 563 N ILE A 36 -8.050 -3.135 -7.586 1.00 0.70 N ATOM 564 CA ILE A 36 -8.523 -2.027 -6.815 1.00 0.76 C ATOM 565 C ILE A 36 -8.223 -0.660 -7.328 1.00 0.71 C ATOM 566 O ILE A 36 -7.091 -0.321 -7.666 1.00 0.73 O ATOM 567 CB ILE A 36 -8.045 -2.193 -5.404 1.00 0.88 C ATOM 568 CG1 ILE A 36 -7.970 -3.679 -5.010 1.00 0.91 C ATOM 569 CG2 ILE A 36 -8.909 -1.286 -4.513 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.295 -3.803 -3.644 1.00 1.16 C ATOM 0 H ILE A 36 -7.073 -3.379 -7.424 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.610 -2.067 -6.889 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.014 -1.865 -5.273 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -8.971 -4.109 -4.975 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.409 -4.238 -5.759 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.588 -1.382 -3.476 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.798 -0.250 -4.833 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -9.955 -1.582 -4.598 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.239 -4.854 -3.360 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.289 -3.387 -3.696 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.875 -3.256 -2.901 1.00 1.16 H new ATOM 582 N PRO A 37 -9.132 0.258 -7.479 1.00 0.75 N ATOM 583 CA PRO A 37 -8.829 1.580 -7.943 1.00 0.79 C ATOM 584 C PRO A 37 -7.928 2.335 -7.026 1.00 0.75 C ATOM 585 O PRO A 37 -8.207 2.192 -5.837 1.00 0.75 O ATOM 586 CB PRO A 37 -10.181 2.286 -7.878 1.00 0.95 C ATOM 587 CG PRO A 37 -11.149 1.181 -8.332 1.00 1.02 C ATOM 588 CD PRO A 37 -10.553 -0.032 -7.600 1.00 0.85 C ATOM 0 HA PRO A 37 -8.340 1.534 -8.916 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.408 2.638 -6.872 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.218 3.155 -8.535 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.177 1.382 -8.032 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.152 1.052 -9.414 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.013 -0.166 -6.621 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.721 -0.952 -8.160 1.00 0.85 H new ATOM 596 N PRO A 38 -6.932 3.081 -7.402 1.00 0.81 N ATOM 597 CA PRO A 38 -6.077 3.830 -6.528 1.00 0.85 C ATOM 598 C PRO A 38 -6.766 4.852 -5.692 1.00 0.89 C ATOM 599 O PRO A 38 -6.315 5.191 -4.599 1.00 0.99 O ATOM 600 CB PRO A 38 -4.985 4.537 -7.329 1.00 1.01 C ATOM 601 CG PRO A 38 -4.802 3.528 -8.473 1.00 1.25 C ATOM 602 CD PRO A 38 -6.248 3.050 -8.685 1.00 0.98 C ATOM 0 HA PRO A 38 -5.667 3.084 -5.847 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.298 5.519 -7.685 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.072 4.683 -6.751 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.387 3.992 -9.368 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.135 2.711 -8.198 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.759 3.692 -9.403 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.258 2.041 -9.096 1.00 0.98 H new ATOM 610 N ASP A 39 -7.999 5.257 -6.043 1.00 0.96 N ATOM 611 CA ASP A 39 -8.822 6.068 -5.199 1.00 1.11 C ATOM 612 C ASP A 39 -9.413 5.293 -4.073 1.00 1.00 C ATOM 613 O ASP A 39 -9.731 5.851 -3.024 1.00 1.14 O ATOM 614 CB ASP A 39 -9.877 6.808 -6.039 1.00 1.39 C ATOM 615 CG ASP A 39 -9.294 7.783 -7.051 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.557 8.703 -6.605 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.472 7.671 -8.294 1.00 2.23 O ATOM 0 H ASP A 39 -8.435 5.016 -6.933 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.191 6.821 -4.727 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.486 6.074 -6.567 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.543 7.352 -5.369 1.00 1.39 H new ATOM 622 N GLN A 40 -9.654 3.976 -4.205 1.00 0.87 N ATOM 623 CA GLN A 40 -10.327 3.151 -3.251 1.00 0.84 C ATOM 624 C GLN A 40 -9.381 2.725 -2.181 1.00 0.67 C ATOM 625 O GLN A 40 -9.718 2.305 -1.075 1.00 0.80 O ATOM 626 CB GLN A 40 -11.064 1.929 -3.829 1.00 0.95 C ATOM 627 CG GLN A 40 -12.350 1.464 -3.145 1.00 1.32 C ATOM 628 CD GLN A 40 -12.930 0.196 -3.757 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.633 -0.955 -3.443 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.791 0.398 -4.791 1.00 2.02 N ATOM 0 H GLN A 40 -9.359 3.455 -5.031 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.115 3.783 -2.842 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.302 2.147 -4.870 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.367 1.091 -3.830 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.149 1.291 -2.088 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.093 2.260 -3.202 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.047 1.347 -5.063 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.180 -0.400 -5.294 1.00 2.02 H new ATOM 639 N GLN A 41 -8.085 2.684 -2.537 1.00 0.56 N ATOM 640 CA GLN A 41 -7.127 2.166 -1.611 1.00 0.51 C ATOM 641 C GLN A 41 -6.576 3.175 -0.664 1.00 0.49 C ATOM 642 O GLN A 41 -6.170 4.252 -1.096 1.00 0.65 O ATOM 643 CB GLN A 41 -5.891 1.721 -2.413 1.00 0.67 C ATOM 644 CG GLN A 41 -6.087 0.576 -3.408 1.00 0.69 C ATOM 645 CD GLN A 41 -4.777 0.232 -4.101 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.674 0.120 -3.567 1.00 0.66 O ATOM 647 NE2 GLN A 41 -4.957 0.124 -5.445 1.00 0.61 N ATOM 0 H GLN A 41 -7.709 2.997 -3.432 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.649 1.386 -1.057 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.513 2.585 -2.960 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.116 1.427 -1.706 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.470 -0.302 -2.888 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -6.834 0.857 -4.151 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.890 0.224 -5.844 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.159 -0.057 -6.054 1.00 0.61 H new ATOM 656 N ARG A 42 -6.699 2.904 0.648 1.00 0.47 N ATOM 657 CA ARG A 42 -6.064 3.638 1.699 1.00 0.55 C ATOM 658 C ARG A 42 -5.055 2.769 2.366 1.00 0.46 C ATOM 659 O ARG A 42 -5.332 1.834 3.116 1.00 0.52 O ATOM 660 CB ARG A 42 -7.064 4.157 2.746 1.00 0.73 C ATOM 661 CG ARG A 42 -8.147 5.062 2.155 1.00 1.04 C ATOM 662 CD ARG A 42 -9.168 5.442 3.229 1.00 1.28 C ATOM 663 NE ARG A 42 -10.244 6.322 2.692 1.00 1.69 N ATOM 664 CZ ARG A 42 -11.264 6.894 3.396 1.00 2.19 C ATOM 665 NH1 ARG A 42 -11.522 6.590 4.702 1.00 2.78 N ATOM 666 NH2 ARG A 42 -12.101 7.811 2.829 1.00 2.34 N ATOM 0 H ARG A 42 -7.271 2.133 0.993 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.587 4.508 1.248 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.539 3.307 3.237 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.521 4.707 3.515 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.692 5.962 1.742 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.648 4.551 1.332 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.613 4.537 3.642 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.660 5.950 4.048 1.00 1.28 H new ATOM 0 HE ARG A 42 -10.215 6.518 1.691 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.941 5.910 5.192 1.00 2.78 H new ATOM 0 HH12 ARG A 42 -12.296 7.043 5.188 1.00 2.78 H new ATOM 0 HH21 ARG A 42 -11.972 8.085 1.855 1.00 2.34 H new ATOM 0 HH22 ARG A 42 -12.855 8.222 3.379 1.00 2.34 H new ATOM 680 N LEU A 43 -3.780 3.177 2.238 1.00 0.46 N ATOM 681 CA LEU A 43 -2.657 2.506 2.815 1.00 0.42 C ATOM 682 C LEU A 43 -2.256 3.100 4.121 1.00 0.43 C ATOM 683 O LEU A 43 -1.922 4.270 4.302 1.00 0.55 O ATOM 684 CB LEU A 43 -1.323 2.497 2.048 1.00 0.55 C ATOM 685 CG LEU A 43 -1.279 1.463 0.910 1.00 0.65 C ATOM 686 CD1 LEU A 43 -1.528 0.026 1.398 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.177 1.779 -0.299 1.00 1.12 C ATOM 0 H LEU A 43 -3.521 4.010 1.710 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.067 1.497 2.845 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.144 3.489 1.634 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.512 2.292 2.747 1.00 0.55 H new ATOM 0 HG LEU A 43 -0.253 1.538 0.550 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.485 -0.659 0.551 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.764 -0.249 2.126 1.00 1.17 H new ATOM 0 HD13 LEU A 43 -2.512 -0.035 1.864 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.074 0.991 -1.045 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -3.216 1.838 0.025 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -1.878 2.732 -0.735 1.00 1.12 H new ATOM 699 N ILE A 44 -2.344 2.356 5.239 1.00 0.42 N ATOM 700 CA ILE A 44 -1.980 2.772 6.557 1.00 0.46 C ATOM 701 C ILE A 44 -0.614 2.260 6.858 1.00 0.42 C ATOM 702 O ILE A 44 -0.306 1.068 6.868 1.00 0.53 O ATOM 703 CB ILE A 44 -2.965 2.406 7.628 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.471 2.396 7.313 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.688 3.165 8.937 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.146 3.763 7.217 1.00 1.27 C ATOM 0 H ILE A 44 -2.694 1.398 5.218 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.987 3.862 6.565 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.758 1.340 7.727 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.621 1.872 6.369 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.979 1.816 8.083 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.422 2.874 9.689 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.687 2.922 9.294 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.759 4.238 8.758 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.204 3.631 6.992 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.040 4.289 8.166 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.676 4.346 6.425 1.00 1.27 H new ATOM 718 N PHE A 45 0.347 3.136 7.197 1.00 0.42 N ATOM 719 CA PHE A 45 1.580 2.644 7.730 1.00 0.46 C ATOM 720 C PHE A 45 1.874 3.596 8.838 1.00 0.68 C ATOM 721 O PHE A 45 1.644 4.805 8.816 1.00 1.50 O ATOM 722 CB PHE A 45 2.794 2.495 6.798 1.00 0.56 C ATOM 723 CG PHE A 45 4.022 1.870 7.365 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.137 0.510 7.533 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.062 2.704 7.694 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.322 -0.005 8.001 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.243 2.172 8.157 1.00 1.33 C ATOM 728 CZ PHE A 45 6.353 0.821 8.386 1.00 1.02 C ATOM 0 H PHE A 45 0.278 4.150 7.107 1.00 0.42 H new ATOM 0 HA PHE A 45 1.433 1.600 8.007 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.485 1.907 5.934 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.060 3.486 6.430 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.309 -0.143 7.301 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.953 3.773 7.590 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.446 -1.076 8.068 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.088 2.819 8.342 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.234 0.415 8.860 1.00 1.02 H new ATOM 738 N ALA A 46 2.416 3.006 9.917 1.00 0.81 N ATOM 739 CA ALA A 46 2.816 3.758 11.066 1.00 0.96 C ATOM 740 C ALA A 46 1.753 4.495 11.806 1.00 0.97 C ATOM 741 O ALA A 46 1.974 5.428 12.577 1.00 1.21 O ATOM 742 CB ALA A 46 4.084 4.602 10.854 1.00 1.20 C ATOM 0 H ALA A 46 2.578 2.002 9.994 1.00 0.81 H new ATOM 0 HA ALA A 46 3.077 2.955 11.756 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.320 5.141 11.771 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.917 3.949 10.593 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.916 5.315 10.047 1.00 1.20 H new ATOM 748 N GLY A 47 0.475 4.094 11.685 1.00 0.99 N ATOM 749 CA GLY A 47 -0.709 4.695 12.215 1.00 1.10 C ATOM 750 C GLY A 47 -1.264 5.796 11.377 1.00 1.03 C ATOM 751 O GLY A 47 -2.390 6.180 11.686 1.00 1.30 O ATOM 0 H GLY A 47 0.250 3.252 11.155 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.471 3.925 12.335 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.491 5.085 13.209 1.00 1.10 H new ATOM 755 N LYS A 48 -0.525 6.349 10.399 1.00 0.98 N ATOM 756 CA LYS A 48 -0.903 7.363 9.462 1.00 1.05 C ATOM 757 C LYS A 48 -1.253 6.784 8.135 1.00 0.84 C ATOM 758 O LYS A 48 -0.928 5.634 7.845 1.00 0.81 O ATOM 759 CB LYS A 48 0.169 8.463 9.407 1.00 1.42 C ATOM 760 CG LYS A 48 1.633 8.083 9.172 1.00 1.61 C ATOM 761 CD LYS A 48 2.391 9.378 8.873 1.00 1.87 C ATOM 762 CE LYS A 48 2.817 10.216 10.081 1.00 2.22 C ATOM 763 NZ LYS A 48 3.675 11.384 9.779 1.00 2.55 N ATOM 0 H LYS A 48 0.440 6.053 10.251 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.819 7.844 9.805 1.00 1.05 H new ATOM 0 HB2 LYS A 48 -0.118 9.158 8.618 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.122 9.011 10.348 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.048 7.588 10.050 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.721 7.384 8.340 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.284 9.126 8.301 1.00 1.87 H new ATOM 0 HD3 LYS A 48 1.766 9.999 8.231 1.00 1.87 H new ATOM 0 HE2 LYS A 48 1.920 10.569 10.590 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.347 9.569 10.780 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.906 11.882 10.662 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.552 11.062 9.323 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 3.170 12.030 9.139 1.00 2.55 H new ATOM 777 N GLN A 49 -1.975 7.473 7.232 1.00 0.84 N ATOM 778 CA GLN A 49 -2.183 7.084 5.873 1.00 0.80 C ATOM 779 C GLN A 49 -1.234 7.689 4.896 1.00 0.72 C ATOM 780 O GLN A 49 -0.770 8.803 5.134 1.00 0.83 O ATOM 781 CB GLN A 49 -3.600 7.513 5.450 1.00 1.03 C ATOM 782 CG GLN A 49 -3.981 7.226 3.996 1.00 1.67 C ATOM 783 CD GLN A 49 -5.453 7.581 3.839 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.320 7.038 4.522 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.714 8.699 3.110 1.00 2.48 N ATOM 0 H GLN A 49 -2.439 8.351 7.465 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.028 6.005 5.849 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.319 7.012 6.099 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.702 8.584 5.627 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.368 7.815 3.314 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.810 6.177 3.753 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.976 9.128 2.553 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.648 9.108 3.121 1.00 2.48 H new ATOM 794 N LEU A 50 -0.813 6.877 3.909 1.00 0.69 N ATOM 795 CA LEU A 50 0.145 7.195 2.897 1.00 0.66 C ATOM 796 C LEU A 50 -0.426 7.996 1.777 1.00 0.72 C ATOM 797 O LEU A 50 -1.390 7.690 1.078 1.00 0.90 O ATOM 798 CB LEU A 50 1.048 6.045 2.424 1.00 0.65 C ATOM 799 CG LEU A 50 1.679 5.221 3.560 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.395 3.928 3.136 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.668 6.046 4.402 1.00 0.74 C ATOM 0 H LEU A 50 -1.171 5.927 3.813 1.00 0.69 H new ATOM 0 HA LEU A 50 0.844 7.845 3.424 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.464 5.378 1.790 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.845 6.457 1.805 1.00 0.65 H new ATOM 0 HG LEU A 50 0.805 4.932 4.144 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.800 3.431 4.017 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.686 3.266 2.639 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.207 4.170 2.450 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.086 5.419 5.190 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.473 6.411 3.764 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.147 6.893 4.849 1.00 0.74 H new ATOM 813 N GLU A 51 0.323 9.034 1.363 1.00 0.70 N ATOM 814 CA GLU A 51 -0.030 9.844 0.239 1.00 0.76 C ATOM 815 C GLU A 51 0.484 9.373 -1.076 1.00 0.77 C ATOM 816 O GLU A 51 1.560 8.800 -1.239 1.00 1.23 O ATOM 817 CB GLU A 51 0.473 11.292 0.371 1.00 0.88 C ATOM 818 CG GLU A 51 -0.223 12.099 1.469 1.00 1.35 C ATOM 819 CD GLU A 51 0.395 13.411 1.928 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.459 13.695 1.316 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.092 14.138 2.835 1.00 1.94 O ATOM 0 H GLU A 51 1.191 9.316 1.818 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.118 9.775 0.253 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.544 11.276 0.571 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.334 11.802 -0.583 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.235 12.315 1.127 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.313 11.455 2.343 1.00 1.35 H new ATOM 828 N ASP A 52 -0.318 9.558 -2.141 1.00 0.66 N ATOM 829 CA ASP A 52 -0.124 9.033 -3.457 1.00 0.65 C ATOM 830 C ASP A 52 1.193 9.317 -4.093 1.00 0.60 C ATOM 831 O ASP A 52 2.053 8.465 -4.309 1.00 0.62 O ATOM 832 CB ASP A 52 -1.389 9.359 -4.271 1.00 0.81 C ATOM 833 CG ASP A 52 -2.710 8.871 -3.695 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.022 7.667 -3.890 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.473 9.705 -3.137 1.00 1.44 O ATOM 0 H ASP A 52 -1.168 10.119 -2.074 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.020 7.949 -3.407 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.448 10.441 -4.392 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.273 8.933 -5.268 1.00 0.81 H new ATOM 840 N GLY A 53 1.400 10.620 -4.351 1.00 0.68 N ATOM 841 CA GLY A 53 2.635 11.244 -4.713 1.00 0.73 C ATOM 842 C GLY A 53 3.632 11.443 -3.624 1.00 0.72 C ATOM 843 O GLY A 53 4.206 12.527 -3.520 1.00 0.97 O ATOM 0 H GLY A 53 0.636 11.294 -4.302 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.102 10.645 -5.495 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.409 12.217 -5.149 1.00 0.73 H new ATOM 847 N ARG A 54 4.081 10.370 -2.950 1.00 0.64 N ATOM 848 CA ARG A 54 5.213 10.362 -2.077 1.00 0.63 C ATOM 849 C ARG A 54 5.870 9.065 -2.403 1.00 0.59 C ATOM 850 O ARG A 54 5.131 8.108 -2.629 1.00 0.62 O ATOM 851 CB ARG A 54 4.879 10.404 -0.576 1.00 0.69 C ATOM 852 CG ARG A 54 4.135 11.622 -0.024 1.00 0.82 C ATOM 853 CD ARG A 54 4.962 12.901 -0.171 1.00 1.18 C ATOM 854 NE ARG A 54 4.120 13.949 0.469 1.00 1.50 N ATOM 855 CZ ARG A 54 4.442 15.270 0.585 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.655 15.736 0.164 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.458 16.048 1.125 1.00 2.49 N ATOM 0 H ARG A 54 3.629 9.458 -3.018 1.00 0.64 H new ATOM 0 HA ARG A 54 5.819 11.255 -2.233 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.284 9.520 -0.345 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.815 10.311 -0.026 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.187 11.739 -0.549 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.899 11.459 1.028 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.930 12.810 0.323 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.159 13.131 -1.218 1.00 1.18 H new ATOM 0 HE ARG A 54 3.223 13.653 0.855 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.335 15.094 -0.244 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.881 16.726 0.257 1.00 2.48 H new ATOM 0 HH21 ARG A 54 2.571 15.628 1.403 1.00 2.49 H new ATOM 0 HH22 ARG A 54 3.610 17.049 1.250 1.00 2.49 H new ATOM 871 N THR A 55 7.213 9.003 -2.366 1.00 0.63 N ATOM 872 CA THR A 55 8.012 7.822 -2.467 1.00 0.61 C ATOM 873 C THR A 55 8.116 7.033 -1.208 1.00 0.59 C ATOM 874 O THR A 55 7.876 7.387 -0.055 1.00 0.64 O ATOM 875 CB THR A 55 9.421 7.999 -2.953 1.00 0.68 C ATOM 876 OG1 THR A 55 10.184 8.807 -2.070 1.00 0.75 O ATOM 877 CG2 THR A 55 9.456 8.638 -4.352 1.00 0.76 C ATOM 0 H THR A 55 7.782 9.843 -2.257 1.00 0.63 H new ATOM 0 HA THR A 55 7.436 7.291 -3.225 1.00 0.61 H new ATOM 0 HB THR A 55 9.857 7.001 -2.995 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.991 8.322 -1.798 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.491 8.752 -4.674 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.925 7.999 -5.057 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.977 9.616 -4.317 1.00 0.76 H new ATOM 885 N LEU A 56 8.503 5.751 -1.325 1.00 0.58 N ATOM 886 CA LEU A 56 8.598 4.793 -0.266 1.00 0.59 C ATOM 887 C LEU A 56 9.766 5.183 0.573 1.00 0.64 C ATOM 888 O LEU A 56 9.774 4.968 1.783 1.00 0.70 O ATOM 889 CB LEU A 56 8.895 3.400 -0.850 1.00 0.60 C ATOM 890 CG LEU A 56 7.628 2.929 -1.584 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.980 1.710 -2.455 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.582 2.424 -0.578 1.00 1.03 C ATOM 0 H LEU A 56 8.769 5.355 -2.227 1.00 0.58 H new ATOM 0 HA LEU A 56 7.668 4.766 0.302 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.742 3.444 -1.535 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.162 2.701 -0.058 1.00 0.60 H new ATOM 0 HG LEU A 56 7.245 3.767 -2.166 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.088 1.368 -2.980 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.743 1.990 -3.181 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.358 0.907 -1.822 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.692 2.094 -1.113 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.995 1.589 -0.012 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.316 3.230 0.106 1.00 1.03 H new ATOM 904 N SER A 57 10.830 5.768 -0.006 1.00 0.68 N ATOM 905 CA SER A 57 11.953 6.354 0.657 1.00 0.75 C ATOM 906 C SER A 57 11.703 7.556 1.501 1.00 0.76 C ATOM 907 O SER A 57 12.397 7.736 2.499 1.00 0.84 O ATOM 908 CB SER A 57 13.018 6.700 -0.398 1.00 0.84 C ATOM 909 OG SER A 57 12.527 7.444 -1.503 1.00 1.19 O ATOM 0 H SER A 57 10.909 5.836 -1.021 1.00 0.68 H new ATOM 0 HA SER A 57 12.272 5.594 1.370 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.816 7.267 0.081 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.461 5.775 -0.766 1.00 0.84 H new ATOM 0 HG SER A 57 12.174 6.830 -2.180 1.00 1.19 H new ATOM 915 N ASP A 58 10.778 8.450 1.107 1.00 0.75 N ATOM 916 CA ASP A 58 10.377 9.523 1.962 1.00 0.78 C ATOM 917 C ASP A 58 9.778 9.070 3.249 1.00 0.77 C ATOM 918 O ASP A 58 10.040 9.515 4.366 1.00 0.86 O ATOM 919 CB ASP A 58 9.430 10.289 1.023 1.00 0.83 C ATOM 920 CG ASP A 58 9.234 11.768 1.327 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.307 12.415 1.201 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.104 12.214 1.661 1.00 1.86 O ATOM 0 H ASP A 58 10.310 8.430 0.201 1.00 0.75 H new ATOM 0 HA ASP A 58 11.192 10.138 2.343 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.808 10.196 0.005 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.455 9.802 1.048 1.00 0.83 H new ATOM 927 N TYR A 59 8.885 8.068 3.167 1.00 0.72 N ATOM 928 CA TYR A 59 8.248 7.435 4.281 1.00 0.73 C ATOM 929 C TYR A 59 9.135 6.509 5.038 1.00 0.76 C ATOM 930 O TYR A 59 8.897 6.262 6.219 1.00 0.89 O ATOM 931 CB TYR A 59 6.955 6.756 3.798 1.00 0.73 C ATOM 932 CG TYR A 59 5.808 7.702 3.703 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.219 8.244 4.822 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.120 7.903 2.529 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.063 8.986 4.769 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.980 8.666 2.430 1.00 0.70 C ATOM 937 CZ TYR A 59 3.468 9.260 3.560 1.00 0.74 C ATOM 938 OH TYR A 59 2.267 10.000 3.529 1.00 0.86 O ATOM 0 H TYR A 59 8.591 7.677 2.272 1.00 0.72 H new ATOM 0 HA TYR A 59 7.999 8.208 5.008 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.130 6.305 2.821 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.697 5.947 4.482 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.684 8.080 5.783 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.497 7.434 1.632 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.620 9.356 5.682 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.492 8.797 1.475 1.00 0.70 H new ATOM 0 HH TYR A 59 2.351 10.733 2.884 1.00 0.86 H new ATOM 948 N ASN A 60 10.215 5.980 4.435 1.00 0.74 N ATOM 949 CA ASN A 60 11.115 5.061 5.058 1.00 0.79 C ATOM 950 C ASN A 60 10.466 3.743 5.310 1.00 0.75 C ATOM 951 O ASN A 60 10.375 3.176 6.399 1.00 0.86 O ATOM 952 CB ASN A 60 11.937 5.618 6.232 1.00 0.95 C ATOM 953 CG ASN A 60 12.907 6.665 5.700 1.00 1.25 C ATOM 954 OD1 ASN A 60 14.003 6.435 5.193 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.437 7.942 5.735 1.00 1.83 N ATOM 0 H ASN A 60 10.471 6.202 3.473 1.00 0.74 H new ATOM 0 HA ASN A 60 11.900 4.882 4.323 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.277 6.060 6.979 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.483 4.814 6.725 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.993 8.701 5.342 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.528 8.140 6.154 1.00 1.83 H new ATOM 962 N ILE A 61 9.928 3.217 4.196 1.00 0.67 N ATOM 963 CA ILE A 61 9.353 1.908 4.143 1.00 0.65 C ATOM 964 C ILE A 61 10.459 1.098 3.560 1.00 0.66 C ATOM 965 O ILE A 61 11.136 1.518 2.623 1.00 0.75 O ATOM 966 CB ILE A 61 8.203 1.765 3.191 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.187 2.907 3.369 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.532 0.382 3.191 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.552 3.061 4.750 1.00 0.82 C ATOM 0 H ILE A 61 9.891 3.715 3.307 1.00 0.67 H new ATOM 0 HA ILE A 61 8.977 1.633 5.128 1.00 0.65 H new ATOM 0 HB ILE A 61 8.640 1.848 2.196 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.683 3.844 3.118 1.00 0.70 H new ATOM 0 HG13 ILE A 61 6.387 2.765 2.642 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.713 0.375 2.472 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.264 -0.377 2.915 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.143 0.166 4.186 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.857 3.901 4.739 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.015 2.148 5.007 1.00 0.82 H new ATOM 0 HD13 ILE A 61 7.331 3.244 5.490 1.00 0.82 H new ATOM 981 N GLN A 62 10.839 0.025 4.277 1.00 0.67 N ATOM 982 CA GLN A 62 11.946 -0.802 3.908 1.00 0.70 C ATOM 983 C GLN A 62 11.458 -2.092 3.341 1.00 0.62 C ATOM 984 O GLN A 62 10.256 -2.322 3.232 1.00 0.64 O ATOM 985 CB GLN A 62 12.911 -1.010 5.088 1.00 0.85 C ATOM 986 CG GLN A 62 13.393 0.335 5.634 1.00 1.27 C ATOM 987 CD GLN A 62 14.615 0.114 6.512 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.507 0.062 7.736 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.792 0.024 5.837 1.00 2.16 N ATOM 0 H GLN A 62 10.368 -0.274 5.131 1.00 0.67 H new ATOM 0 HA GLN A 62 12.517 -0.294 3.131 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.412 -1.571 5.878 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.766 -1.605 4.765 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.639 1.007 4.812 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.600 0.812 6.209 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.801 0.076 4.818 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.666 -0.095 6.349 1.00 2.16 H new ATOM 998 N LYS A 63 12.385 -3.021 3.042 1.00 0.64 N ATOM 999 CA LYS A 63 12.011 -4.357 2.697 1.00 0.62 C ATOM 1000 C LYS A 63 11.355 -5.156 3.769 1.00 0.59 C ATOM 1001 O LYS A 63 11.488 -4.895 4.963 1.00 0.66 O ATOM 1002 CB LYS A 63 13.220 -5.142 2.159 1.00 0.74 C ATOM 1003 CG LYS A 63 14.204 -5.683 3.197 1.00 0.89 C ATOM 1004 CD LYS A 63 15.607 -5.948 2.647 1.00 1.11 C ATOM 1005 CE LYS A 63 16.526 -6.304 3.817 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.878 -6.723 3.382 1.00 2.12 N ATOM 0 H LYS A 63 13.390 -2.847 3.039 1.00 0.64 H new ATOM 0 HA LYS A 63 11.250 -4.216 1.930 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.847 -5.982 1.573 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.769 -4.495 1.475 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.276 -4.971 4.020 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.806 -6.610 3.611 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.583 -6.762 1.923 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.982 -5.068 2.125 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.614 -5.442 4.479 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.072 -7.107 4.398 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.456 -6.952 4.216 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.802 -7.562 2.773 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.327 -5.950 2.851 1.00 2.12 H new ATOM 1020 N GLU A 64 10.474 -6.079 3.342 1.00 0.57 N ATOM 1021 CA GLU A 64 9.851 -7.061 4.174 1.00 0.58 C ATOM 1022 C GLU A 64 8.740 -6.521 5.008 1.00 0.56 C ATOM 1023 O GLU A 64 8.410 -7.071 6.057 1.00 0.70 O ATOM 1024 CB GLU A 64 10.802 -7.927 5.017 1.00 0.72 C ATOM 1025 CG GLU A 64 11.526 -8.845 4.029 1.00 0.96 C ATOM 1026 CD GLU A 64 12.594 -9.748 4.630 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.555 -9.137 5.170 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.490 -11.002 4.675 1.00 1.69 O ATOM 0 H GLU A 64 10.182 -6.143 2.367 1.00 0.57 H new ATOM 0 HA GLU A 64 9.419 -7.740 3.439 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.511 -7.307 5.565 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.249 -8.508 5.756 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.785 -9.471 3.532 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.989 -8.227 3.260 1.00 0.96 H new ATOM 1035 N SER A 65 8.344 -5.280 4.677 1.00 0.51 N ATOM 1036 CA SER A 65 7.406 -4.398 5.299 1.00 0.51 C ATOM 1037 C SER A 65 5.940 -4.581 5.107 1.00 0.43 C ATOM 1038 O SER A 65 5.546 -4.870 3.979 1.00 0.50 O ATOM 1039 CB SER A 65 7.869 -2.935 5.190 1.00 0.65 C ATOM 1040 OG SER A 65 7.258 -2.045 6.114 1.00 1.04 O ATOM 0 H SER A 65 8.744 -4.835 3.851 1.00 0.51 H new ATOM 0 HA SER A 65 7.450 -4.742 6.332 1.00 0.51 H new ATOM 0 HB2 SER A 65 8.949 -2.899 5.333 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.669 -2.580 4.179 1.00 0.65 H new ATOM 0 HG SER A 65 7.609 -1.140 5.977 1.00 1.04 H new ATOM 1046 N THR A 66 5.092 -4.510 6.149 1.00 0.45 N ATOM 1047 CA THR A 66 3.684 -4.723 6.017 1.00 0.45 C ATOM 1048 C THR A 66 2.995 -3.402 6.001 1.00 0.43 C ATOM 1049 O THR A 66 2.875 -2.698 7.003 1.00 0.58 O ATOM 1050 CB THR A 66 3.159 -5.561 7.144 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.631 -6.897 7.038 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.628 -5.687 7.070 1.00 0.78 C ATOM 0 H THR A 66 5.390 -4.301 7.102 1.00 0.45 H new ATOM 0 HA THR A 66 3.492 -5.256 5.086 1.00 0.45 H new ATOM 0 HB THR A 66 3.488 -5.074 8.062 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.279 -7.428 7.783 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.273 -6.300 7.899 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.178 -4.696 7.132 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.347 -6.155 6.126 1.00 0.78 H new ATOM 1060 N LEU A 67 2.533 -3.024 4.796 1.00 0.38 N ATOM 1061 CA LEU A 67 1.675 -1.882 4.720 1.00 0.38 C ATOM 1062 C LEU A 67 0.268 -2.336 4.894 1.00 0.37 C ATOM 1063 O LEU A 67 -0.086 -3.447 4.500 1.00 0.50 O ATOM 1064 CB LEU A 67 1.703 -1.156 3.364 1.00 0.46 C ATOM 1065 CG LEU A 67 2.994 -0.586 2.752 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.736 0.419 1.617 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.760 0.153 3.862 1.00 1.31 C ATOM 0 H LEU A 67 2.741 -3.485 3.910 1.00 0.38 H new ATOM 0 HA LEU A 67 2.029 -1.198 5.491 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.292 -1.851 2.631 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.003 -0.324 3.442 1.00 0.46 H new ATOM 0 HG LEU A 67 3.552 -1.423 2.333 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.688 0.783 1.230 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.182 -0.071 0.816 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.156 1.259 1.999 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.682 0.568 3.454 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.142 0.960 4.255 1.00 1.31 H new ATOM 0 HD23 LEU A 67 4.000 -0.544 4.665 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.518 -1.565 5.666 1.00 0.35 N ATOM 1080 CA HIS A 68 -1.864 -1.959 5.948 1.00 0.37 C ATOM 1081 C HIS A 68 -2.861 -1.360 5.017 1.00 0.35 C ATOM 1082 O HIS A 68 -2.953 -0.155 4.792 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.344 -1.621 7.370 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.279 -2.177 8.269 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.138 -1.514 8.672 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.141 -3.379 8.889 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.643 -2.366 9.387 1.00 1.41 C ATOM 1088 NE2 HIS A 68 0.032 -3.516 9.603 1.00 1.51 N ATOM 0 H HIS A 68 -0.229 -0.683 6.089 1.00 0.35 H new ATOM 0 HA HIS A 68 -1.815 -3.041 5.825 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.456 -0.545 7.506 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.314 -2.071 7.579 1.00 0.49 H new ATOM 0 HD1 HIS A 68 0.084 -0.540 8.466 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -1.885 -4.159 8.828 1.00 1.48 H new ATOM 0 HE1 HIS A 68 1.638 -2.132 9.735 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.697 -2.180 4.356 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.592 -1.690 3.354 1.00 0.38 C ATOM 1098 C LEU A 69 -5.987 -1.600 3.867 1.00 0.41 C ATOM 1099 O LEU A 69 -6.526 -2.601 4.337 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.544 -2.508 2.052 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.460 -2.075 0.895 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.098 -0.736 0.231 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.288 -3.142 -0.199 1.00 1.14 C ATOM 0 H LEU A 69 -3.753 -3.186 4.516 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.247 -0.686 3.109 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.517 -2.496 1.687 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.783 -3.543 2.298 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.462 -1.964 1.310 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.805 -0.525 -0.571 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.142 0.061 0.973 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.090 -0.794 -0.180 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.916 -2.891 -1.054 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.245 -3.176 -0.513 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.581 -4.116 0.193 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.627 -0.423 3.740 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.009 -0.233 4.057 1.00 0.56 C ATOM 1117 C VAL A 70 -8.583 0.167 2.742 1.00 0.55 C ATOM 1118 O VAL A 70 -7.993 0.826 1.887 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.224 0.782 5.141 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.701 1.142 5.374 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.637 0.168 6.424 1.00 0.97 C ATOM 0 H VAL A 70 -6.167 0.424 3.406 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.487 -1.120 4.474 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.741 1.715 4.850 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.774 1.881 6.172 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.124 1.554 4.458 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -10.254 0.246 5.657 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.765 0.865 7.252 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -8.154 -0.764 6.651 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.575 -0.032 6.279 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.847 -0.257 2.569 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.597 0.032 1.386 1.00 0.84 C ATOM 1133 C LEU A 71 -11.701 0.981 1.701 1.00 0.85 C ATOM 1134 O LEU A 71 -12.385 0.872 2.718 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.197 -1.260 0.804 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.174 -2.306 0.332 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.944 -3.457 -0.336 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.202 -1.736 -0.715 1.00 2.78 C ATOM 0 H LEU A 71 -10.356 -0.808 3.260 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.925 0.480 0.654 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.836 -1.717 1.560 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.837 -0.996 -0.038 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.600 -2.631 1.200 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.240 -4.214 -0.681 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.631 -3.901 0.384 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.508 -3.073 -1.186 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.498 -2.511 -1.018 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.763 -1.395 -1.585 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.655 -0.897 -0.285 1.00 2.78 H new