USER MOD reduce.3.24.130724 H: found=0, std=0, add=577, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 577 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 41 GLN : amide:sc= -1.67! C(o=-0.58!,f=-15!) USER MOD Set 1.2: A 69 SER OG : rot 67:sc= 1.09 USER MOD Set 2.1: A 19 SER OG : rot -140:sc= -0.901 USER MOD Set 2.2: A 57 SER OG : rot 115:sc= 1.15 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -153:sc= -0.248! (180deg=-2.06!) USER MOD Single : A 2 GLN : amide:sc= -4.76! C(o=-4.8!,f=-9.8!) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= -0.675 (180deg=-0.839) USER MOD Single : A 7 THR OG1 : rot -92:sc= 1.25 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= -0.0701 (180deg=-0.319) USER MOD Single : A 12 THR OG1 : rot -140:sc= -2.67! USER MOD Single : A 14 THR OG1 : rot -49:sc= 1.18 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0166 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.673 F(o=-2,f=-0.67) USER MOD Single : A 27 LYS NZ :NH3+ -108:sc= -0.797 (180deg=-2.56!) USER MOD Single : A 28 SER OG : rot 32:sc= 1.25 USER MOD Single : A 29 LYS NZ :NH3+ -109:sc= -0.422 (180deg=-1.71!) USER MOD Single : A 31 GLN : amide:sc= -2.79! C(o=-2.8!,f=-3.4!) USER MOD Single : A 33 LYS NZ :NH3+ 166:sc= -0.296 (180deg=-0.837) USER MOD Single : A 40 GLN :FLIP amide:sc= -1.16 F(o=-4.7!,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= -0.267 (180deg=-0.665) USER MOD Single : A 49 GLN : amide:sc= -5.32! C(o=-5.3!,f=-5.3!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -141:sc= 0.27 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.539 F(o=-2.7!,f=-0.54) USER MOD Single : A 62 GLN : amide:sc= -1.64 X(o=-1.6,f=-1.3!) 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 HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.990 3.857 2.652 1.00 0.30 N ATOM 2 CA MET A 1 12.890 3.483 1.224 1.00 0.24 C ATOM 3 C MET A 1 11.846 4.421 0.531 1.00 0.24 C ATOM 4 O MET A 1 11.756 5.552 0.983 1.00 0.42 O ATOM 5 CB MET A 1 12.573 1.955 1.183 1.00 0.26 C ATOM 6 CG MET A 1 13.782 1.045 0.995 1.00 0.37 C ATOM 7 SD MET A 1 14.660 1.354 -0.549 1.00 0.64 S ATOM 8 CE MET A 1 16.017 0.195 -0.403 1.00 1.50 C ATOM 0 H1 MET A 1 13.933 3.606 3.011 1.00 0.30 H new ATOM 0 H2 MET A 1 12.842 4.881 2.754 1.00 0.30 H new ATOM 0 H3 MET A 1 12.265 3.347 3.196 1.00 0.30 H new ATOM 0 HA MET A 1 13.809 3.628 0.656 1.00 0.24 H new ATOM 0 HB2 MET A 1 12.072 1.679 2.111 1.00 0.26 H new ATOM 0 HB3 MET A 1 11.868 1.768 0.373 1.00 0.26 H new ATOM 0 HG2 MET A 1 14.468 1.183 1.831 1.00 0.37 H new ATOM 0 HG3 MET A 1 13.455 0.005 1.019 1.00 0.37 H new ATOM 0 HE1 MET A 1 16.653 0.266 -1.285 1.00 1.50 H new ATOM 0 HE2 MET A 1 16.602 0.430 0.486 1.00 1.50 H new ATOM 0 HE3 MET A 1 15.623 -0.818 -0.321 1.00 1.50 H new ATOM 20 N GLN A 2 10.874 3.977 -0.311 1.00 0.21 N ATOM 21 CA GLN A 2 10.037 4.973 -1.057 1.00 0.25 C ATOM 22 C GLN A 2 9.044 4.234 -1.970 1.00 0.19 C ATOM 23 O GLN A 2 9.464 3.417 -2.798 1.00 0.21 O ATOM 24 CB GLN A 2 10.905 5.875 -1.996 1.00 0.44 C ATOM 25 CG GLN A 2 11.756 6.987 -1.338 1.00 1.00 C ATOM 26 CD GLN A 2 13.171 6.534 -1.027 1.00 2.14 C ATOM 27 OE1 GLN A 2 13.728 5.680 -1.714 1.00 3.00 O ATOM 28 NE2 GLN A 2 13.760 7.110 0.015 1.00 2.81 N ATOM 0 H GLN A 2 10.654 2.997 -0.489 1.00 0.21 H new ATOM 0 HA GLN A 2 9.534 5.584 -0.308 1.00 0.25 H new ATOM 0 HB2 GLN A 2 11.577 5.226 -2.557 1.00 0.44 H new ATOM 0 HB3 GLN A 2 10.239 6.346 -2.719 1.00 0.44 H new ATOM 0 HG2 GLN A 2 11.793 7.851 -2.001 1.00 1.00 H new ATOM 0 HG3 GLN A 2 11.272 7.312 -0.417 1.00 1.00 H new ATOM 0 HE21 GLN A 2 13.261 7.815 0.558 1.00 2.81 H new ATOM 0 HE22 GLN A 2 14.712 6.848 0.272 1.00 2.81 H new ATOM 37 N ILE A 3 7.745 4.524 -1.847 1.00 0.19 N ATOM 38 CA ILE A 3 6.733 3.880 -2.700 1.00 0.18 C ATOM 39 C ILE A 3 5.604 4.862 -3.000 1.00 0.18 C ATOM 40 O ILE A 3 5.251 5.645 -2.116 1.00 0.24 O ATOM 41 CB ILE A 3 6.130 2.638 -2.001 1.00 0.23 C ATOM 42 CG1 ILE A 3 7.189 1.530 -1.886 1.00 0.24 C ATOM 43 CG2 ILE A 3 4.914 2.140 -2.765 1.00 0.25 C ATOM 44 CD1 ILE A 3 7.664 0.993 -3.230 1.00 0.26 C ATOM 0 H ILE A 3 7.369 5.192 -1.174 1.00 0.19 H new ATOM 0 HA ILE A 3 7.222 3.572 -3.624 1.00 0.18 H new ATOM 0 HB ILE A 3 5.812 2.919 -0.997 1.00 0.23 H new ATOM 0 HG12 ILE A 3 8.047 1.916 -1.335 1.00 0.24 H new ATOM 0 HG13 ILE A 3 6.779 0.707 -1.301 1.00 0.24 H new ATOM 0 HG21 ILE A 3 4.501 1.266 -2.261 1.00 0.25 H new ATOM 0 HG22 ILE A 3 4.161 2.927 -2.803 1.00 0.25 H new ATOM 0 HG23 ILE A 3 5.207 1.869 -3.779 1.00 0.25 H new ATOM 0 HD11 ILE A 3 8.410 0.215 -3.068 1.00 0.26 H new ATOM 0 HD12 ILE A 3 6.817 0.576 -3.775 1.00 0.26 H new ATOM 0 HD13 ILE A 3 8.105 1.803 -3.810 1.00 0.26 H new ATOM 56 N PHE A 4 4.989 4.836 -4.209 1.00 0.16 N ATOM 57 CA PHE A 4 3.896 5.829 -4.443 1.00 0.17 C ATOM 58 C PHE A 4 2.584 5.112 -4.809 1.00 0.19 C ATOM 59 O PHE A 4 2.554 4.240 -5.678 1.00 0.24 O ATOM 60 CB PHE A 4 4.248 7.013 -5.508 1.00 0.28 C ATOM 61 CG PHE A 4 5.604 7.778 -5.332 1.00 0.43 C ATOM 62 CD1 PHE A 4 6.384 7.535 -4.210 1.00 0.77 C ATOM 63 CD2 PHE A 4 6.127 8.740 -6.289 1.00 0.50 C ATOM 64 CE1 PHE A 4 7.596 8.169 -4.008 1.00 1.00 C ATOM 65 CE2 PHE A 4 7.357 9.363 -6.061 1.00 0.63 C ATOM 66 CZ PHE A 4 8.079 9.073 -4.927 1.00 0.86 C ATOM 0 H PHE A 4 5.200 4.202 -4.979 1.00 0.16 H new ATOM 0 HA PHE A 4 3.774 6.351 -3.494 1.00 0.17 H new ATOM 0 HB2 PHE A 4 4.237 6.578 -6.507 1.00 0.28 H new ATOM 0 HB3 PHE A 4 3.443 7.747 -5.471 1.00 0.28 H new ATOM 0 HD1 PHE A 4 6.033 6.829 -3.472 1.00 0.77 H new ATOM 0 HD2 PHE A 4 5.563 8.974 -7.180 1.00 0.50 H new ATOM 0 HE1 PHE A 4 8.170 7.953 -3.119 1.00 1.00 H new ATOM 0 HE2 PHE A 4 7.742 10.074 -6.777 1.00 0.63 H new ATOM 0 HZ PHE A 4 9.029 9.557 -4.757 1.00 0.86 H new ATOM 76 N VAL A 5 1.494 5.508 -4.115 1.00 0.19 N ATOM 77 CA VAL A 5 0.174 4.916 -4.314 1.00 0.23 C ATOM 78 C VAL A 5 -0.838 5.948 -4.829 1.00 0.20 C ATOM 79 O VAL A 5 -0.969 7.031 -4.227 1.00 0.17 O ATOM 80 CB VAL A 5 -0.406 4.304 -3.004 1.00 0.27 C ATOM 81 CG1 VAL A 5 -1.842 3.894 -3.216 1.00 0.63 C ATOM 82 CG2 VAL A 5 0.413 3.118 -2.555 1.00 0.70 C ATOM 0 H VAL A 5 1.515 6.243 -3.408 1.00 0.19 H new ATOM 0 HA VAL A 5 0.321 4.128 -5.052 1.00 0.23 H new ATOM 0 HB VAL A 5 -0.364 5.063 -2.223 1.00 0.27 H new ATOM 0 HG11 VAL A 5 -2.238 3.467 -2.295 1.00 0.63 H new ATOM 0 HG12 VAL A 5 -2.432 4.767 -3.495 1.00 0.63 H new ATOM 0 HG13 VAL A 5 -1.895 3.151 -4.012 1.00 0.63 H new ATOM 0 HG21 VAL A 5 -0.012 2.708 -1.639 1.00 0.70 H new ATOM 0 HG22 VAL A 5 0.404 2.354 -3.332 1.00 0.70 H new ATOM 0 HG23 VAL A 5 1.440 3.434 -2.369 1.00 0.70 H new ATOM 92 N LYS A 6 -1.507 5.668 -5.966 1.00 0.23 N ATOM 93 CA LYS A 6 -2.559 6.621 -6.431 1.00 0.21 C ATOM 94 C LYS A 6 -3.824 6.269 -5.646 1.00 0.21 C ATOM 95 O LYS A 6 -4.066 5.101 -5.338 1.00 0.25 O ATOM 96 CB LYS A 6 -2.908 6.523 -7.977 1.00 0.25 C ATOM 97 CG LYS A 6 -1.712 6.303 -8.957 1.00 0.54 C ATOM 98 CD LYS A 6 -0.637 7.405 -8.948 1.00 0.29 C ATOM 99 CE LYS A 6 0.390 7.198 -10.088 1.00 0.41 C ATOM 100 NZ LYS A 6 0.934 5.811 -10.087 1.00 1.11 N ATOM 0 H LYS A 6 -1.360 4.847 -6.553 1.00 0.23 H new ATOM 0 HA LYS A 6 -2.187 7.632 -6.269 1.00 0.21 H new ATOM 0 HB2 LYS A 6 -3.615 5.704 -8.114 1.00 0.25 H new ATOM 0 HB3 LYS A 6 -3.421 7.439 -8.268 1.00 0.25 H new ATOM 0 HG2 LYS A 6 -1.236 5.353 -8.714 1.00 0.54 H new ATOM 0 HG3 LYS A 6 -2.106 6.212 -9.969 1.00 0.54 H new ATOM 0 HD2 LYS A 6 -1.112 8.380 -9.056 1.00 0.29 H new ATOM 0 HD3 LYS A 6 -0.122 7.406 -7.987 1.00 0.29 H new ATOM 0 HE2 LYS A 6 -0.084 7.403 -11.048 1.00 0.41 H new ATOM 0 HE3 LYS A 6 1.207 7.911 -9.977 1.00 0.41 H new ATOM 0 HZ1 LYS A 6 1.777 5.768 -10.695 1.00 1.11 H new ATOM 0 HZ2 LYS A 6 1.193 5.540 -9.117 1.00 1.11 H new ATOM 0 HZ3 LYS A 6 0.213 5.155 -10.449 1.00 1.11 H new ATOM 114 N THR A 7 -4.622 7.273 -5.325 1.00 0.17 N ATOM 115 CA THR A 7 -5.889 7.019 -4.562 1.00 0.18 C ATOM 116 C THR A 7 -7.133 7.072 -5.467 1.00 0.19 C ATOM 117 O THR A 7 -7.057 7.512 -6.615 1.00 0.19 O ATOM 118 CB THR A 7 -6.097 8.006 -3.378 1.00 0.18 C ATOM 119 OG1 THR A 7 -6.246 9.341 -3.877 1.00 0.17 O ATOM 120 CG2 THR A 7 -4.912 7.951 -2.417 1.00 0.19 C ATOM 0 H THR A 7 -4.447 8.250 -5.559 1.00 0.17 H new ATOM 0 HA THR A 7 -5.772 6.013 -4.160 1.00 0.18 H new ATOM 0 HB THR A 7 -6.999 7.714 -2.841 1.00 0.18 H new ATOM 0 HG1 THR A 7 -5.371 9.781 -3.901 1.00 0.17 H new ATOM 0 HG21 THR A 7 -5.077 8.649 -1.596 1.00 0.19 H new ATOM 0 HG22 THR A 7 -4.812 6.941 -2.020 1.00 0.19 H new ATOM 0 HG23 THR A 7 -4.000 8.224 -2.948 1.00 0.19 H new ATOM 128 N LEU A 8 -8.282 6.616 -4.935 1.00 0.21 N ATOM 129 CA LEU A 8 -9.538 6.588 -5.712 1.00 0.22 C ATOM 130 C LEU A 8 -10.073 7.980 -6.108 1.00 0.22 C ATOM 131 O LEU A 8 -10.961 8.065 -6.958 1.00 0.24 O ATOM 132 CB LEU A 8 -10.640 5.803 -4.974 1.00 0.25 C ATOM 133 CG LEU A 8 -10.928 4.417 -5.562 1.00 0.35 C ATOM 134 CD1 LEU A 8 -9.768 3.467 -5.308 1.00 0.50 C ATOM 135 CD2 LEU A 8 -12.213 3.843 -4.992 1.00 0.34 C ATOM 0 H LEU A 8 -8.368 6.265 -3.981 1.00 0.21 H new ATOM 0 HA LEU A 8 -9.276 6.078 -6.639 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.351 5.689 -3.929 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -11.559 6.389 -4.988 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.049 4.532 -6.639 1.00 0.35 H new ATOM 0 HD11 LEU A 8 -9.997 2.491 -5.735 1.00 0.50 H new ATOM 0 HD12 LEU A 8 -8.865 3.863 -5.772 1.00 0.50 H new ATOM 0 HD13 LEU A 8 -9.609 3.365 -4.234 1.00 0.50 H new ATOM 0 HD21 LEU A 8 -12.395 2.859 -5.425 1.00 0.34 H new ATOM 0 HD22 LEU A 8 -12.122 3.752 -3.910 1.00 0.34 H new ATOM 0 HD23 LEU A 8 -13.045 4.505 -5.232 1.00 0.34 H new ATOM 147 N THR A 9 -9.561 9.066 -5.517 1.00 0.21 N ATOM 148 CA THR A 9 -10.043 10.417 -5.897 1.00 0.23 C ATOM 149 C THR A 9 -9.101 11.085 -6.910 1.00 0.23 C ATOM 150 O THR A 9 -9.290 12.245 -7.279 1.00 0.25 O ATOM 151 CB THR A 9 -10.164 11.320 -4.652 1.00 0.25 C ATOM 152 OG1 THR A 9 -10.745 10.583 -3.569 1.00 1.14 O ATOM 153 CG2 THR A 9 -11.021 12.544 -4.943 1.00 1.31 C ATOM 0 H THR A 9 -8.838 9.050 -4.798 1.00 0.21 H new ATOM 0 HA THR A 9 -11.023 10.292 -6.357 1.00 0.23 H new ATOM 0 HB THR A 9 -9.162 11.653 -4.379 1.00 0.25 H new ATOM 0 HG1 THR A 9 -10.817 11.162 -2.781 1.00 1.14 H new ATOM 0 HG21 THR A 9 -11.089 13.162 -4.048 1.00 1.31 H new ATOM 0 HG22 THR A 9 -10.569 13.122 -5.749 1.00 1.31 H new ATOM 0 HG23 THR A 9 -12.020 12.226 -5.241 1.00 1.31 H new ATOM 161 N GLY A 10 -8.092 10.342 -7.361 1.00 0.20 N ATOM 162 CA GLY A 10 -7.135 10.868 -8.343 1.00 0.22 C ATOM 163 C GLY A 10 -5.996 11.638 -7.696 1.00 0.21 C ATOM 164 O GLY A 10 -5.417 12.526 -8.321 1.00 0.24 O ATOM 0 H GLY A 10 -7.913 9.382 -7.068 1.00 0.20 H new ATOM 0 HA2 GLY A 10 -6.726 10.042 -8.924 1.00 0.22 H new ATOM 0 HA3 GLY A 10 -7.659 11.520 -9.042 1.00 0.22 H new ATOM 168 N LYS A 11 -5.668 11.309 -6.444 1.00 0.18 N ATOM 169 CA LYS A 11 -4.535 11.960 -5.750 1.00 0.18 C ATOM 170 C LYS A 11 -3.501 10.887 -5.339 1.00 0.14 C ATOM 171 O LYS A 11 -3.862 9.907 -4.690 1.00 0.13 O ATOM 172 CB LYS A 11 -5.031 12.759 -4.484 1.00 0.22 C ATOM 173 CG LYS A 11 -3.946 13.611 -3.740 1.00 0.78 C ATOM 174 CD LYS A 11 -3.015 12.762 -2.840 1.00 1.39 C ATOM 175 CE LYS A 11 -2.122 13.617 -1.902 1.00 1.90 C ATOM 176 NZ LYS A 11 -2.031 15.031 -2.359 1.00 2.00 N ATOM 0 H LYS A 11 -6.158 10.607 -5.890 1.00 0.18 H new ATOM 0 HA LYS A 11 -4.068 12.672 -6.430 1.00 0.18 H new ATOM 0 HB2 LYS A 11 -5.838 13.424 -4.792 1.00 0.22 H new ATOM 0 HB3 LYS A 11 -5.456 12.049 -3.775 1.00 0.22 H new ATOM 0 HG2 LYS A 11 -3.343 14.143 -4.476 1.00 0.78 H new ATOM 0 HG3 LYS A 11 -4.442 14.366 -3.129 1.00 0.78 H new ATOM 0 HD2 LYS A 11 -3.621 12.086 -2.237 1.00 1.39 H new ATOM 0 HD3 LYS A 11 -2.378 12.142 -3.471 1.00 1.39 H new ATOM 0 HE2 LYS A 11 -2.526 13.588 -0.890 1.00 1.90 H new ATOM 0 HE3 LYS A 11 -1.122 13.184 -1.859 1.00 1.90 H new ATOM 0 HZ1 LYS A 11 -1.264 15.513 -1.847 1.00 2.00 H new ATOM 0 HZ2 LYS A 11 -1.834 15.054 -3.380 1.00 2.00 H new ATOM 0 HZ3 LYS A 11 -2.931 15.516 -2.169 1.00 2.00 H new ATOM 190 N THR A 12 -2.225 11.066 -5.698 1.00 0.14 N ATOM 191 CA THR A 12 -1.182 10.085 -5.318 1.00 0.12 C ATOM 192 C THR A 12 -0.268 10.674 -4.243 1.00 0.13 C ATOM 193 O THR A 12 -0.019 11.880 -4.246 1.00 0.15 O ATOM 194 CB THR A 12 -0.323 9.651 -6.524 1.00 0.14 C ATOM 195 OG1 THR A 12 0.250 8.366 -6.264 1.00 0.14 O ATOM 196 CG2 THR A 12 0.796 10.645 -6.786 1.00 0.20 C ATOM 0 H THR A 12 -1.886 11.861 -6.240 1.00 0.14 H new ATOM 0 HA THR A 12 -1.699 9.206 -4.933 1.00 0.12 H new ATOM 0 HB THR A 12 -0.967 9.610 -7.402 1.00 0.14 H new ATOM 0 HG1 THR A 12 1.172 8.346 -6.594 1.00 0.14 H new ATOM 0 HG21 THR A 12 1.385 10.313 -7.641 1.00 0.20 H new ATOM 0 HG22 THR A 12 0.370 11.626 -6.998 1.00 0.20 H new ATOM 0 HG23 THR A 12 1.438 10.710 -5.907 1.00 0.20 H new ATOM 204 N ILE A 13 0.232 9.847 -3.310 1.00 0.13 N ATOM 205 CA ILE A 13 1.097 10.414 -2.236 1.00 0.16 C ATOM 206 C ILE A 13 2.516 9.815 -2.262 1.00 0.18 C ATOM 207 O ILE A 13 2.723 8.707 -2.757 1.00 0.18 O ATOM 208 CB ILE A 13 0.507 10.186 -0.810 1.00 0.18 C ATOM 209 CG1 ILE A 13 -0.987 10.548 -0.725 1.00 0.15 C ATOM 210 CG2 ILE A 13 1.276 10.984 0.236 1.00 0.26 C ATOM 211 CD1 ILE A 13 -1.653 9.808 0.402 1.00 0.16 C ATOM 0 H ILE A 13 0.072 8.841 -3.265 1.00 0.13 H new ATOM 0 HA ILE A 13 1.140 11.483 -2.443 1.00 0.16 H new ATOM 0 HB ILE A 13 0.610 9.120 -0.607 1.00 0.18 H new ATOM 0 HG12 ILE A 13 -1.098 11.622 -0.576 1.00 0.15 H new ATOM 0 HG13 ILE A 13 -1.479 10.304 -1.667 1.00 0.15 H new ATOM 0 HG21 ILE A 13 0.843 10.806 1.220 1.00 0.26 H new ATOM 0 HG22 ILE A 13 2.320 10.671 0.237 1.00 0.26 H new ATOM 0 HG23 ILE A 13 1.216 12.046 -0.000 1.00 0.26 H new ATOM 0 HD11 ILE A 13 -2.708 10.080 0.443 1.00 0.16 H new ATOM 0 HD12 ILE A 13 -1.561 8.734 0.237 1.00 0.16 H new ATOM 0 HD13 ILE A 13 -1.174 10.073 1.345 1.00 0.16 H new ATOM 223 N THR A 14 3.488 10.568 -1.720 1.00 0.20 N ATOM 224 CA THR A 14 4.898 10.113 -1.662 1.00 0.24 C ATOM 225 C THR A 14 5.168 9.553 -0.244 1.00 0.25 C ATOM 226 O THR A 14 5.019 10.282 0.738 1.00 0.26 O ATOM 227 CB THR A 14 5.896 11.269 -2.029 1.00 0.29 C ATOM 228 OG1 THR A 14 6.630 10.903 -3.200 1.00 0.49 O ATOM 229 CG2 THR A 14 6.883 11.562 -0.905 1.00 0.63 C ATOM 0 H THR A 14 3.330 11.491 -1.316 1.00 0.20 H new ATOM 0 HA THR A 14 5.060 9.329 -2.402 1.00 0.24 H new ATOM 0 HB THR A 14 5.305 12.169 -2.200 1.00 0.29 H new ATOM 0 HG1 THR A 14 6.995 10.001 -3.088 1.00 0.49 H new ATOM 0 HG21 THR A 14 7.551 12.368 -1.208 1.00 0.63 H new ATOM 0 HG22 THR A 14 6.337 11.860 -0.010 1.00 0.63 H new ATOM 0 HG23 THR A 14 7.468 10.667 -0.692 1.00 0.63 H new ATOM 237 N LEU A 15 5.524 8.257 -0.115 1.00 0.26 N ATOM 238 CA LEU A 15 5.743 7.666 1.214 1.00 0.30 C ATOM 239 C LEU A 15 7.174 7.121 1.392 1.00 0.32 C ATOM 240 O LEU A 15 7.808 6.659 0.434 1.00 0.30 O ATOM 241 CB LEU A 15 4.724 6.530 1.486 1.00 0.30 C ATOM 242 CG LEU A 15 4.309 6.372 2.943 1.00 0.35 C ATOM 243 CD1 LEU A 15 3.623 7.621 3.441 1.00 0.67 C ATOM 244 CD2 LEU A 15 3.358 5.221 3.069 1.00 0.66 C ATOM 0 H LEU A 15 5.662 7.617 -0.897 1.00 0.26 H new ATOM 0 HA LEU A 15 5.600 8.471 1.935 1.00 0.30 H new ATOM 0 HB2 LEU A 15 3.831 6.712 0.887 1.00 0.30 H new ATOM 0 HB3 LEU A 15 5.152 5.588 1.142 1.00 0.30 H new ATOM 0 HG LEU A 15 5.205 6.193 3.538 1.00 0.35 H new ATOM 0 HD11 LEU A 15 3.335 7.487 4.484 1.00 0.67 H new ATOM 0 HD12 LEU A 15 4.304 8.468 3.359 1.00 0.67 H new ATOM 0 HD13 LEU A 15 2.734 7.812 2.840 1.00 0.67 H new ATOM 0 HD21 LEU A 15 3.061 5.107 4.111 1.00 0.66 H new ATOM 0 HD22 LEU A 15 2.475 5.410 2.458 1.00 0.66 H new ATOM 0 HD23 LEU A 15 3.846 4.307 2.729 1.00 0.66 H new ATOM 256 N GLU A 16 7.628 7.141 2.656 1.00 0.37 N ATOM 257 CA GLU A 16 8.975 6.678 3.047 1.00 0.40 C ATOM 258 C GLU A 16 8.812 5.261 3.620 1.00 0.39 C ATOM 259 O GLU A 16 8.111 5.101 4.621 1.00 0.42 O ATOM 260 CB GLU A 16 9.605 7.631 4.130 1.00 0.45 C ATOM 261 CG GLU A 16 11.034 7.192 4.624 1.00 0.48 C ATOM 262 CD GLU A 16 10.957 6.109 5.682 1.00 0.48 C ATOM 263 OE1 GLU A 16 10.682 6.443 6.855 1.00 0.51 O ATOM 264 OE2 GLU A 16 11.173 4.927 5.340 1.00 0.46 O ATOM 0 H GLU A 16 7.071 7.480 3.440 1.00 0.37 H new ATOM 0 HA GLU A 16 9.643 6.681 2.186 1.00 0.40 H new ATOM 0 HB2 GLU A 16 9.669 8.638 3.718 1.00 0.45 H new ATOM 0 HB3 GLU A 16 8.935 7.680 4.989 1.00 0.45 H new ATOM 0 HG2 GLU A 16 11.616 6.831 3.776 1.00 0.48 H new ATOM 0 HG3 GLU A 16 11.561 8.057 5.027 1.00 0.48 H new ATOM 271 N VAL A 17 9.428 4.223 3.028 1.00 0.37 N ATOM 272 CA VAL A 17 9.172 2.846 3.544 1.00 0.35 C ATOM 273 C VAL A 17 10.461 2.108 3.861 1.00 0.34 C ATOM 274 O VAL A 17 11.517 2.610 3.598 1.00 0.35 O ATOM 275 CB VAL A 17 8.375 1.984 2.513 1.00 0.35 C ATOM 276 CG1 VAL A 17 7.043 2.618 2.191 1.00 0.34 C ATOM 277 CG2 VAL A 17 9.178 1.810 1.236 1.00 0.39 C ATOM 0 H VAL A 17 10.071 4.289 2.239 1.00 0.37 H new ATOM 0 HA VAL A 17 8.589 2.978 4.455 1.00 0.35 H new ATOM 0 HB VAL A 17 8.196 1.007 2.962 1.00 0.35 H new ATOM 0 HG11 VAL A 17 6.509 1.997 1.471 1.00 0.34 H new ATOM 0 HG12 VAL A 17 6.452 2.706 3.103 1.00 0.34 H new ATOM 0 HG13 VAL A 17 7.205 3.609 1.766 1.00 0.34 H new ATOM 0 HG21 VAL A 17 8.609 1.207 0.528 1.00 0.39 H new ATOM 0 HG22 VAL A 17 9.382 2.787 0.799 1.00 0.39 H new ATOM 0 HG23 VAL A 17 10.120 1.310 1.464 1.00 0.39 H new ATOM 287 N GLU A 18 10.392 0.984 4.560 1.00 0.34 N ATOM 288 CA GLU A 18 11.619 0.229 4.820 1.00 0.37 C ATOM 289 C GLU A 18 11.340 -1.292 4.806 1.00 0.41 C ATOM 290 O GLU A 18 10.369 -1.750 5.406 1.00 0.38 O ATOM 291 CB GLU A 18 12.274 0.655 6.157 1.00 0.36 C ATOM 292 CG GLU A 18 11.361 0.553 7.413 1.00 0.36 C ATOM 293 CD GLU A 18 10.794 1.905 7.800 1.00 0.46 C ATOM 294 OE1 GLU A 18 9.717 2.268 7.284 1.00 0.51 O ATOM 295 OE2 GLU A 18 11.430 2.604 8.617 1.00 0.59 O ATOM 0 H GLU A 18 9.537 0.583 4.946 1.00 0.34 H new ATOM 0 HA GLU A 18 12.323 0.457 4.020 1.00 0.37 H new ATOM 0 HB2 GLU A 18 13.158 0.039 6.321 1.00 0.36 H new ATOM 0 HB3 GLU A 18 12.617 1.685 6.061 1.00 0.36 H new ATOM 0 HG2 GLU A 18 10.545 -0.142 7.215 1.00 0.36 H new ATOM 0 HG3 GLU A 18 11.932 0.145 8.247 1.00 0.36 H new ATOM 302 N SER A 19 12.204 -2.066 4.127 1.00 0.48 N ATOM 303 CA SER A 19 12.062 -3.524 4.007 1.00 0.56 C ATOM 304 C SER A 19 11.692 -4.252 5.306 1.00 0.55 C ATOM 305 O SER A 19 11.156 -5.358 5.248 1.00 0.59 O ATOM 306 CB SER A 19 13.360 -4.125 3.469 1.00 0.68 C ATOM 307 OG SER A 19 13.470 -5.485 3.838 1.00 1.16 O ATOM 0 H SER A 19 13.023 -1.695 3.645 1.00 0.48 H new ATOM 0 HA SER A 19 11.226 -3.671 3.323 1.00 0.56 H new ATOM 0 HB2 SER A 19 13.386 -4.034 2.383 1.00 0.68 H new ATOM 0 HB3 SER A 19 14.213 -3.568 3.856 1.00 0.68 H new ATOM 0 HG SER A 19 14.397 -5.683 4.085 1.00 1.16 H new ATOM 313 N SER A 20 11.973 -3.664 6.466 1.00 0.52 N ATOM 314 CA SER A 20 11.688 -4.352 7.734 1.00 0.53 C ATOM 315 C SER A 20 10.330 -3.966 8.318 1.00 0.45 C ATOM 316 O SER A 20 9.761 -4.727 9.103 1.00 0.47 O ATOM 317 CB SER A 20 12.809 -4.093 8.780 1.00 0.60 C ATOM 318 OG SER A 20 12.604 -2.842 9.416 1.00 0.55 O ATOM 0 H SER A 20 12.387 -2.737 6.561 1.00 0.52 H new ATOM 0 HA SER A 20 11.657 -5.417 7.503 1.00 0.53 H new ATOM 0 HB2 SER A 20 12.815 -4.891 9.523 1.00 0.60 H new ATOM 0 HB3 SER A 20 13.783 -4.106 8.291 1.00 0.60 H new ATOM 0 HG SER A 20 13.314 -2.689 10.074 1.00 0.55 H new ATOM 324 N ASP A 21 9.801 -2.801 7.954 1.00 0.37 N ATOM 325 CA ASP A 21 8.492 -2.386 8.522 1.00 0.32 C ATOM 326 C ASP A 21 7.366 -3.237 7.923 1.00 0.26 C ATOM 327 O ASP A 21 7.417 -3.619 6.754 1.00 0.25 O ATOM 328 CB ASP A 21 8.171 -0.879 8.245 1.00 0.32 C ATOM 329 CG ASP A 21 7.310 -0.279 9.335 1.00 0.58 C ATOM 330 OD1 ASP A 21 7.647 -0.455 10.524 1.00 1.01 O ATOM 331 OD2 ASP A 21 6.299 0.368 8.998 1.00 1.20 O ATOM 0 H ASP A 21 10.224 -2.143 7.299 1.00 0.37 H new ATOM 0 HA ASP A 21 8.558 -2.532 9.600 1.00 0.32 H new ATOM 0 HB2 ASP A 21 9.102 -0.317 8.166 1.00 0.32 H new ATOM 0 HB3 ASP A 21 7.661 -0.786 7.286 1.00 0.32 H new ATOM 336 N THR A 22 6.351 -3.531 8.741 1.00 0.24 N ATOM 337 CA THR A 22 5.197 -4.320 8.309 1.00 0.20 C ATOM 338 C THR A 22 4.268 -3.480 7.417 1.00 0.19 C ATOM 339 O THR A 22 4.107 -2.283 7.659 1.00 0.20 O ATOM 340 CB THR A 22 4.392 -4.839 9.516 1.00 0.20 C ATOM 341 OG1 THR A 22 4.197 -3.785 10.467 1.00 0.93 O ATOM 342 CG2 THR A 22 5.103 -6.008 10.184 1.00 0.90 C ATOM 0 H THR A 22 6.307 -3.230 9.715 1.00 0.24 H new ATOM 0 HA THR A 22 5.580 -5.169 7.744 1.00 0.20 H new ATOM 0 HB THR A 22 3.424 -5.185 9.154 1.00 0.20 H new ATOM 0 HG1 THR A 22 3.683 -4.124 11.230 1.00 0.93 H new ATOM 0 HG21 THR A 22 4.514 -6.355 11.033 1.00 0.90 H new ATOM 0 HG22 THR A 22 5.220 -6.820 9.467 1.00 0.90 H new ATOM 0 HG23 THR A 22 6.085 -5.686 10.531 1.00 0.90 H new ATOM 350 N ILE A 23 3.652 -4.089 6.390 1.00 0.20 N ATOM 351 CA ILE A 23 2.766 -3.348 5.496 1.00 0.22 C ATOM 352 C ILE A 23 1.632 -2.651 6.282 1.00 0.21 C ATOM 353 O ILE A 23 1.187 -1.579 5.867 1.00 0.22 O ATOM 354 CB ILE A 23 2.170 -4.256 4.386 1.00 0.26 C ATOM 355 CG1 ILE A 23 3.293 -4.819 3.511 1.00 0.40 C ATOM 356 CG2 ILE A 23 1.176 -3.476 3.535 1.00 0.42 C ATOM 357 CD1 ILE A 23 2.827 -5.871 2.527 1.00 1.40 C ATOM 0 H ILE A 23 3.753 -5.079 6.165 1.00 0.20 H new ATOM 0 HA ILE A 23 3.375 -2.584 5.012 1.00 0.22 H new ATOM 0 HB ILE A 23 1.642 -5.084 4.858 1.00 0.26 H new ATOM 0 HG12 ILE A 23 3.759 -4.001 2.962 1.00 0.40 H new ATOM 0 HG13 ILE A 23 4.061 -5.250 4.153 1.00 0.40 H new ATOM 0 HG21 ILE A 23 0.768 -4.128 2.762 1.00 0.42 H new ATOM 0 HG22 ILE A 23 0.366 -3.110 4.166 1.00 0.42 H new ATOM 0 HG23 ILE A 23 1.682 -2.631 3.067 1.00 0.42 H new ATOM 0 HD11 ILE A 23 3.676 -6.224 1.942 1.00 1.40 H new ATOM 0 HD12 ILE A 23 2.388 -6.708 3.070 1.00 1.40 H new ATOM 0 HD13 ILE A 23 2.081 -5.440 1.860 1.00 1.40 H new ATOM 369 N ASP A 24 1.140 -3.229 7.414 1.00 0.19 N ATOM 370 CA ASP A 24 0.060 -2.554 8.160 1.00 0.19 C ATOM 371 C ASP A 24 0.510 -1.171 8.649 1.00 0.17 C ATOM 372 O ASP A 24 -0.221 -0.184 8.525 1.00 0.17 O ATOM 373 CB ASP A 24 -0.377 -3.403 9.356 1.00 0.20 C ATOM 374 CG ASP A 24 0.766 -3.704 10.304 1.00 0.99 C ATOM 375 OD1 ASP A 24 1.029 -2.874 11.198 1.00 0.94 O ATOM 376 OD2 ASP A 24 1.397 -4.770 10.152 1.00 1.80 O ATOM 0 H ASP A 24 1.459 -4.114 7.807 1.00 0.19 H new ATOM 0 HA ASP A 24 -0.784 -2.428 7.481 1.00 0.19 H new ATOM 0 HB2 ASP A 24 -1.166 -2.882 9.898 1.00 0.20 H new ATOM 0 HB3 ASP A 24 -0.802 -4.340 8.996 1.00 0.20 H new ATOM 381 N ASN A 25 1.706 -1.096 9.213 1.00 0.17 N ATOM 382 CA ASN A 25 2.237 0.188 9.681 1.00 0.18 C ATOM 383 C ASN A 25 2.226 1.247 8.561 1.00 0.18 C ATOM 384 O ASN A 25 1.810 2.392 8.799 1.00 0.18 O ATOM 385 CB ASN A 25 3.652 0.032 10.310 1.00 0.20 C ATOM 386 CG ASN A 25 4.242 1.385 10.792 1.00 0.22 C ATOM 387 OD1 ASN A 25 4.651 2.295 9.861 1.00 0.24 O flip ATOM 388 ND2 ASN A 25 4.318 1.622 11.998 1.00 0.25 N flip ATOM 0 H ASN A 25 2.325 -1.894 9.359 1.00 0.17 H new ATOM 0 HA ASN A 25 1.574 0.543 10.470 1.00 0.18 H new ATOM 0 HB2 ASN A 25 3.597 -0.657 11.153 1.00 0.20 H new ATOM 0 HB3 ASN A 25 4.325 -0.413 9.577 1.00 0.20 H new ATOM 0 HD21 ASN A 25 4.006 0.926 12.675 1.00 0.25 H new ATOM 0 HD22 ASN A 25 4.693 2.514 12.320 1.00 0.25 H new ATOM 395 N VAL A 26 2.650 0.898 7.333 1.00 0.20 N ATOM 396 CA VAL A 26 2.693 1.906 6.280 1.00 0.22 C ATOM 397 C VAL A 26 1.287 2.296 5.819 1.00 0.20 C ATOM 398 O VAL A 26 1.010 3.480 5.555 1.00 0.20 O ATOM 399 CB VAL A 26 3.487 1.416 5.043 1.00 0.28 C ATOM 400 CG1 VAL A 26 4.693 2.301 4.792 1.00 0.37 C ATOM 401 CG2 VAL A 26 3.927 -0.030 5.207 1.00 0.24 C ATOM 0 H VAL A 26 2.954 -0.036 7.060 1.00 0.20 H new ATOM 0 HA VAL A 26 3.194 2.771 6.714 1.00 0.22 H new ATOM 0 HB VAL A 26 2.822 1.476 4.182 1.00 0.28 H new ATOM 0 HG11 VAL A 26 5.235 1.938 3.919 1.00 0.37 H new ATOM 0 HG12 VAL A 26 4.363 3.324 4.614 1.00 0.37 H new ATOM 0 HG13 VAL A 26 5.349 2.277 5.662 1.00 0.37 H new ATOM 0 HG21 VAL A 26 4.482 -0.344 4.323 1.00 0.24 H new ATOM 0 HG22 VAL A 26 4.565 -0.119 6.086 1.00 0.24 H new ATOM 0 HG23 VAL A 26 3.050 -0.665 5.330 1.00 0.24 H new ATOM 411 N LYS A 27 0.384 1.315 5.764 1.00 0.19 N ATOM 412 CA LYS A 27 -0.991 1.595 5.366 1.00 0.20 C ATOM 413 C LYS A 27 -1.621 2.562 6.353 1.00 0.18 C ATOM 414 O LYS A 27 -2.556 3.289 6.018 1.00 0.18 O ATOM 415 CB LYS A 27 -1.859 0.326 5.211 1.00 0.25 C ATOM 416 CG LYS A 27 -2.092 -0.428 6.503 1.00 0.60 C ATOM 417 CD LYS A 27 -3.155 -1.501 6.333 1.00 1.21 C ATOM 418 CE LYS A 27 -3.385 -2.278 7.621 1.00 2.13 C ATOM 419 NZ LYS A 27 -3.638 -1.378 8.780 1.00 2.91 N ATOM 0 H LYS A 27 0.577 0.338 5.986 1.00 0.19 H new ATOM 0 HA LYS A 27 -0.950 2.048 4.376 1.00 0.20 H new ATOM 0 HB2 LYS A 27 -2.824 0.608 4.789 1.00 0.25 H new ATOM 0 HB3 LYS A 27 -1.381 -0.342 4.495 1.00 0.25 H new ATOM 0 HG2 LYS A 27 -1.159 -0.886 6.832 1.00 0.60 H new ATOM 0 HG3 LYS A 27 -2.398 0.269 7.283 1.00 0.60 H new ATOM 0 HD2 LYS A 27 -4.090 -1.039 6.015 1.00 1.21 H new ATOM 0 HD3 LYS A 27 -2.854 -2.189 5.543 1.00 1.21 H new ATOM 0 HE2 LYS A 27 -4.234 -2.950 7.492 1.00 2.13 H new ATOM 0 HE3 LYS A 27 -2.515 -2.900 7.829 1.00 2.13 H new ATOM 0 HZ1 LYS A 27 -2.811 -1.383 9.410 1.00 2.91 H new ATOM 0 HZ2 LYS A 27 -3.807 -0.410 8.438 1.00 2.91 H new ATOM 0 HZ3 LYS A 27 -4.473 -1.711 9.302 1.00 2.91 H new ATOM 433 N SER A 28 -1.131 2.550 7.594 1.00 0.17 N ATOM 434 CA SER A 28 -1.686 3.466 8.591 1.00 0.18 C ATOM 435 C SER A 28 -1.036 4.848 8.513 1.00 0.18 C ATOM 436 O SER A 28 -1.718 5.840 8.773 1.00 0.19 O ATOM 437 CB SER A 28 -1.584 2.914 10.038 1.00 0.21 C ATOM 438 OG SER A 28 -0.383 2.188 10.226 1.00 0.22 O ATOM 0 H SER A 28 -0.381 1.942 7.924 1.00 0.17 H new ATOM 0 HA SER A 28 -2.744 3.561 8.348 1.00 0.18 H new ATOM 0 HB2 SER A 28 -1.628 3.739 10.749 1.00 0.21 H new ATOM 0 HB3 SER A 28 -2.438 2.269 10.245 1.00 0.21 H new ATOM 0 HG SER A 28 0.321 2.569 9.661 1.00 0.22 H new ATOM 444 N LYS A 29 0.265 4.960 8.162 1.00 0.19 N ATOM 445 CA LYS A 29 0.832 6.314 8.091 1.00 0.21 C ATOM 446 C LYS A 29 0.078 7.075 7.010 1.00 0.19 C ATOM 447 O LYS A 29 -0.166 8.287 7.117 1.00 0.20 O ATOM 448 CB LYS A 29 2.371 6.341 7.775 1.00 0.25 C ATOM 449 CG LYS A 29 3.059 7.727 8.058 1.00 0.30 C ATOM 450 CD LYS A 29 4.587 7.637 8.331 1.00 0.36 C ATOM 451 CE LYS A 29 5.214 6.367 7.769 1.00 0.56 C ATOM 452 NZ LYS A 29 5.082 6.286 6.288 1.00 1.71 N ATOM 0 H LYS A 29 0.897 4.191 7.940 1.00 0.19 H new ATOM 0 HA LYS A 29 0.720 6.774 9.073 1.00 0.21 H new ATOM 0 HB2 LYS A 29 2.867 5.573 8.369 1.00 0.25 H new ATOM 0 HB3 LYS A 29 2.521 6.080 6.727 1.00 0.25 H new ATOM 0 HG2 LYS A 29 2.892 8.384 7.204 1.00 0.30 H new ATOM 0 HG3 LYS A 29 2.575 8.192 8.917 1.00 0.30 H new ATOM 0 HD2 LYS A 29 5.081 8.505 7.894 1.00 0.36 H new ATOM 0 HD3 LYS A 29 4.762 7.678 9.406 1.00 0.36 H new ATOM 0 HE2 LYS A 29 6.269 6.333 8.041 1.00 0.56 H new ATOM 0 HE3 LYS A 29 4.739 5.497 8.223 1.00 0.56 H new ATOM 0 HZ1 LYS A 29 4.395 5.545 6.041 1.00 1.71 H new ATOM 0 HZ2 LYS A 29 4.753 7.201 5.918 1.00 1.71 H new ATOM 0 HZ3 LYS A 29 6.006 6.056 5.869 1.00 1.71 H new ATOM 466 N ILE A 30 -0.332 6.334 5.977 1.00 0.17 N ATOM 467 CA ILE A 30 -1.096 6.949 4.907 1.00 0.17 C ATOM 468 C ILE A 30 -2.515 7.242 5.417 1.00 0.16 C ATOM 469 O ILE A 30 -3.001 8.352 5.211 1.00 0.17 O ATOM 470 CB ILE A 30 -1.130 6.088 3.605 1.00 0.19 C ATOM 471 CG1 ILE A 30 -1.673 6.920 2.442 1.00 0.81 C ATOM 472 CG2 ILE A 30 -1.971 4.836 3.789 1.00 0.76 C ATOM 473 CD1 ILE A 30 -1.485 6.268 1.090 1.00 0.92 C ATOM 0 H ILE A 30 -0.151 5.336 5.866 1.00 0.17 H new ATOM 0 HA ILE A 30 -0.599 7.878 4.628 1.00 0.17 H new ATOM 0 HB ILE A 30 -0.110 5.776 3.381 1.00 0.19 H new ATOM 0 HG12 ILE A 30 -2.735 7.104 2.603 1.00 0.81 H new ATOM 0 HG13 ILE A 30 -1.178 7.891 2.439 1.00 0.81 H new ATOM 0 HG21 ILE A 30 -1.973 4.260 2.864 1.00 0.76 H new ATOM 0 HG22 ILE A 30 -1.551 4.231 4.592 1.00 0.76 H new ATOM 0 HG23 ILE A 30 -2.993 5.118 4.043 1.00 0.76 H new ATOM 0 HD11 ILE A 30 -1.894 6.915 0.314 1.00 0.92 H new ATOM 0 HD12 ILE A 30 -0.422 6.109 0.907 1.00 0.92 H new ATOM 0 HD13 ILE A 30 -2.003 5.309 1.073 1.00 0.92 H new ATOM 485 N GLN A 31 -3.205 6.270 6.071 1.00 0.17 N ATOM 486 CA GLN A 31 -4.548 6.600 6.617 1.00 0.19 C ATOM 487 C GLN A 31 -4.511 7.967 7.387 1.00 0.20 C ATOM 488 O GLN A 31 -5.406 8.783 7.200 1.00 0.22 O ATOM 489 CB GLN A 31 -5.157 5.416 7.518 1.00 0.22 C ATOM 490 CG GLN A 31 -6.065 5.873 8.723 1.00 0.32 C ATOM 491 CD GLN A 31 -7.356 6.518 8.259 1.00 1.09 C ATOM 492 OE1 GLN A 31 -7.452 7.738 8.145 1.00 1.33 O ATOM 493 NE2 GLN A 31 -8.363 5.695 7.990 1.00 2.22 N ATOM 0 H GLN A 31 -2.882 5.315 6.226 1.00 0.17 H new ATOM 0 HA GLN A 31 -5.226 6.708 5.771 1.00 0.19 H new ATOM 0 HB2 GLN A 31 -5.742 4.759 6.875 1.00 0.22 H new ATOM 0 HB3 GLN A 31 -4.332 4.823 7.913 1.00 0.22 H new ATOM 0 HG2 GLN A 31 -6.297 5.010 9.348 1.00 0.32 H new ATOM 0 HG3 GLN A 31 -5.512 6.578 9.344 1.00 0.32 H new ATOM 0 HE21 GLN A 31 -8.241 4.688 8.098 1.00 2.22 H new ATOM 0 HE22 GLN A 31 -9.258 6.070 7.676 1.00 2.22 H new ATOM 502 N ASP A 32 -3.497 8.239 8.248 1.00 0.20 N ATOM 503 CA ASP A 32 -3.402 9.530 8.936 1.00 0.22 C ATOM 504 C ASP A 32 -3.231 10.688 7.954 1.00 0.21 C ATOM 505 O ASP A 32 -3.859 11.738 8.097 1.00 0.22 O ATOM 506 CB ASP A 32 -2.235 9.518 9.929 1.00 0.23 C ATOM 507 CG ASP A 32 -2.446 8.530 11.059 1.00 0.25 C ATOM 508 OD1 ASP A 32 -3.105 8.899 12.054 1.00 0.27 O ATOM 509 OD2 ASP A 32 -1.954 7.388 10.948 1.00 0.36 O ATOM 0 H ASP A 32 -2.748 7.584 8.473 1.00 0.20 H new ATOM 0 HA ASP A 32 -4.338 9.681 9.473 1.00 0.22 H new ATOM 0 HB2 ASP A 32 -1.315 9.270 9.400 1.00 0.23 H new ATOM 0 HB3 ASP A 32 -2.105 10.517 10.344 1.00 0.23 H new ATOM 514 N LYS A 33 -2.372 10.482 6.958 1.00 0.19 N ATOM 515 CA LYS A 33 -2.068 11.558 5.968 1.00 0.19 C ATOM 516 C LYS A 33 -3.255 11.865 5.037 1.00 0.18 C ATOM 517 O LYS A 33 -3.724 13.004 5.008 1.00 0.19 O ATOM 518 CB LYS A 33 -0.796 11.240 5.121 1.00 0.22 C ATOM 519 CG LYS A 33 -0.094 12.480 4.496 1.00 0.31 C ATOM 520 CD LYS A 33 1.006 12.102 3.471 1.00 0.39 C ATOM 521 CE LYS A 33 1.920 13.292 3.112 1.00 0.81 C ATOM 522 NZ LYS A 33 2.145 14.190 4.278 1.00 1.81 N ATOM 0 H LYS A 33 -1.874 9.606 6.801 1.00 0.19 H new ATOM 0 HA LYS A 33 -1.872 12.449 6.564 1.00 0.19 H new ATOM 0 HB2 LYS A 33 -0.079 10.716 5.753 1.00 0.22 H new ATOM 0 HB3 LYS A 33 -1.074 10.556 4.319 1.00 0.22 H new ATOM 0 HG2 LYS A 33 -0.841 13.104 4.005 1.00 0.31 H new ATOM 0 HG3 LYS A 33 0.349 13.079 5.292 1.00 0.31 H new ATOM 0 HD2 LYS A 33 1.613 11.293 3.877 1.00 0.39 H new ATOM 0 HD3 LYS A 33 0.536 11.723 2.563 1.00 0.39 H new ATOM 0 HE2 LYS A 33 2.878 12.918 2.751 1.00 0.81 H new ATOM 0 HE3 LYS A 33 1.473 13.861 2.297 1.00 0.81 H new ATOM 0 HZ1 LYS A 33 2.937 14.832 4.074 1.00 1.81 H new ATOM 0 HZ2 LYS A 33 1.285 14.747 4.458 1.00 1.81 H new ATOM 0 HZ3 LYS A 33 2.370 13.619 5.118 1.00 1.81 H new ATOM 536 N GLU A 34 -3.748 10.883 4.280 1.00 0.17 N ATOM 537 CA GLU A 34 -4.860 11.159 3.334 1.00 0.18 C ATOM 538 C GLU A 34 -6.199 10.574 3.838 1.00 0.21 C ATOM 539 O GLU A 34 -7.256 10.998 3.371 1.00 0.24 O ATOM 540 CB GLU A 34 -4.541 10.625 1.890 1.00 0.22 C ATOM 541 CG GLU A 34 -5.620 10.877 0.811 1.00 0.65 C ATOM 542 CD GLU A 34 -5.691 12.341 0.417 1.00 1.79 C ATOM 543 OE1 GLU A 34 -6.333 13.123 1.150 1.00 2.37 O ATOM 544 OE2 GLU A 34 -5.108 12.704 -0.625 1.00 2.29 O ATOM 0 H GLU A 34 -3.418 9.918 4.291 1.00 0.17 H new ATOM 0 HA GLU A 34 -4.962 12.243 3.281 1.00 0.18 H new ATOM 0 HB2 GLU A 34 -3.609 11.081 1.555 1.00 0.22 H new ATOM 0 HB3 GLU A 34 -4.365 9.551 1.954 1.00 0.22 H new ATOM 0 HG2 GLU A 34 -5.401 10.274 -0.070 1.00 0.65 H new ATOM 0 HG3 GLU A 34 -6.591 10.554 1.186 1.00 0.65 H new ATOM 551 N GLY A 35 -6.181 9.610 4.787 1.00 0.22 N ATOM 552 CA GLY A 35 -7.449 9.092 5.292 1.00 0.26 C ATOM 553 C GLY A 35 -8.001 7.801 4.617 1.00 0.29 C ATOM 554 O GLY A 35 -9.186 7.527 4.812 1.00 0.35 O ATOM 0 H GLY A 35 -5.341 9.199 5.195 1.00 0.22 H new ATOM 0 HA2 GLY A 35 -7.335 8.895 6.358 1.00 0.26 H new ATOM 0 HA3 GLY A 35 -8.200 9.875 5.191 1.00 0.26 H new ATOM 558 N ILE A 36 -7.230 6.975 3.830 1.00 0.27 N ATOM 559 CA ILE A 36 -7.875 5.783 3.228 1.00 0.32 C ATOM 560 C ILE A 36 -8.048 4.705 4.307 1.00 0.31 C ATOM 561 O ILE A 36 -7.068 4.297 4.932 1.00 0.26 O ATOM 562 CB ILE A 36 -7.088 5.189 1.994 1.00 0.34 C ATOM 563 CG1 ILE A 36 -7.952 4.218 1.226 1.00 0.42 C ATOM 564 CG2 ILE A 36 -5.793 4.470 2.409 1.00 0.30 C ATOM 565 CD1 ILE A 36 -7.347 3.835 -0.104 1.00 0.95 C ATOM 0 H ILE A 36 -6.241 7.106 3.617 1.00 0.27 H new ATOM 0 HA ILE A 36 -8.842 6.106 2.842 1.00 0.32 H new ATOM 0 HB ILE A 36 -6.823 6.040 1.366 1.00 0.34 H new ATOM 0 HG12 ILE A 36 -8.105 3.320 1.825 1.00 0.42 H new ATOM 0 HG13 ILE A 36 -8.934 4.662 1.061 1.00 0.42 H new ATOM 0 HG21 ILE A 36 -5.292 4.081 1.522 1.00 0.30 H new ATOM 0 HG22 ILE A 36 -5.134 5.173 2.919 1.00 0.30 H new ATOM 0 HG23 ILE A 36 -6.034 3.646 3.080 1.00 0.30 H new ATOM 0 HD11 ILE A 36 -8.007 3.135 -0.616 1.00 0.95 H new ATOM 0 HD12 ILE A 36 -7.219 4.728 -0.716 1.00 0.95 H new ATOM 0 HD13 ILE A 36 -6.377 3.365 0.059 1.00 0.95 H new ATOM 577 N PRO A 37 -9.290 4.249 4.590 1.00 0.37 N ATOM 578 CA PRO A 37 -9.507 3.207 5.609 1.00 0.39 C ATOM 579 C PRO A 37 -8.644 1.978 5.287 1.00 0.36 C ATOM 580 O PRO A 37 -8.822 1.361 4.234 1.00 0.35 O ATOM 581 CB PRO A 37 -11.024 2.876 5.422 1.00 0.45 C ATOM 582 CG PRO A 37 -11.595 4.158 4.928 1.00 0.49 C ATOM 583 CD PRO A 37 -10.556 4.717 3.993 1.00 0.45 C ATOM 0 HA PRO A 37 -9.248 3.510 6.623 1.00 0.39 H new ATOM 0 HB2 PRO A 37 -11.174 2.067 4.707 1.00 0.45 H new ATOM 0 HB3 PRO A 37 -11.486 2.564 6.359 1.00 0.45 H new ATOM 0 HG2 PRO A 37 -12.542 3.995 4.413 1.00 0.49 H new ATOM 0 HG3 PRO A 37 -11.794 4.844 5.751 1.00 0.49 H new ATOM 0 HD2 PRO A 37 -10.685 4.345 2.977 1.00 0.45 H new ATOM 0 HD3 PRO A 37 -10.601 5.805 3.943 1.00 0.45 H new ATOM 591 N PRO A 38 -7.758 1.542 6.212 1.00 0.35 N ATOM 592 CA PRO A 38 -6.872 0.419 5.923 1.00 0.33 C ATOM 593 C PRO A 38 -7.603 -0.907 5.651 1.00 0.32 C ATOM 594 O PRO A 38 -7.203 -1.631 4.739 1.00 0.32 O ATOM 595 CB PRO A 38 -5.888 0.352 7.134 1.00 0.34 C ATOM 596 CG PRO A 38 -6.643 1.083 8.289 1.00 0.36 C ATOM 597 CD PRO A 38 -7.566 2.100 7.570 1.00 0.38 C ATOM 0 HA PRO A 38 -6.340 0.578 4.985 1.00 0.33 H new ATOM 0 HB2 PRO A 38 -5.656 -0.679 7.401 1.00 0.34 H new ATOM 0 HB3 PRO A 38 -4.942 0.842 6.905 1.00 0.34 H new ATOM 0 HG2 PRO A 38 -7.220 0.382 8.892 1.00 0.36 H new ATOM 0 HG3 PRO A 38 -5.948 1.585 8.962 1.00 0.36 H new ATOM 0 HD2 PRO A 38 -8.517 2.208 8.091 1.00 0.38 H new ATOM 0 HD3 PRO A 38 -7.110 3.089 7.530 1.00 0.38 H new ATOM 605 N ASP A 39 -8.651 -1.257 6.408 1.00 0.32 N ATOM 606 CA ASP A 39 -9.342 -2.518 6.142 1.00 0.35 C ATOM 607 C ASP A 39 -10.146 -2.439 4.849 1.00 0.37 C ATOM 608 O ASP A 39 -10.508 -3.468 4.277 1.00 0.40 O ATOM 609 CB ASP A 39 -10.263 -2.918 7.310 1.00 0.39 C ATOM 610 CG ASP A 39 -10.861 -4.300 7.117 1.00 0.45 C ATOM 611 OD1 ASP A 39 -11.933 -4.398 6.485 1.00 0.49 O ATOM 612 OD2 ASP A 39 -10.256 -5.280 7.599 1.00 0.47 O ATOM 0 H ASP A 39 -9.026 -0.706 7.181 1.00 0.32 H new ATOM 0 HA ASP A 39 -8.576 -3.286 6.034 1.00 0.35 H new ATOM 0 HB2 ASP A 39 -9.698 -2.895 8.242 1.00 0.39 H new ATOM 0 HB3 ASP A 39 -11.065 -2.186 7.406 1.00 0.39 H new ATOM 617 N GLN A 40 -10.427 -1.220 4.384 1.00 0.37 N ATOM 618 CA GLN A 40 -11.198 -1.048 3.153 1.00 0.40 C ATOM 619 C GLN A 40 -10.263 -0.661 1.998 1.00 0.37 C ATOM 620 O GLN A 40 -10.709 -0.210 0.944 1.00 0.37 O ATOM 621 CB GLN A 40 -12.289 0.053 3.405 1.00 0.44 C ATOM 622 CG GLN A 40 -13.066 0.601 2.182 1.00 0.91 C ATOM 623 CD GLN A 40 -13.909 -0.468 1.518 1.00 1.46 C ATOM 624 OE1 GLN A 40 -14.175 -0.300 0.229 1.00 1.94 O flip ATOM 625 NE2 GLN A 40 -14.330 -1.428 2.163 1.00 2.07 N flip ATOM 0 H GLN A 40 -10.138 -0.351 4.833 1.00 0.37 H new ATOM 0 HA GLN A 40 -11.690 -1.980 2.874 1.00 0.40 H new ATOM 0 HB2 GLN A 40 -13.016 -0.353 4.108 1.00 0.44 H new ATOM 0 HB3 GLN A 40 -11.805 0.896 3.898 1.00 0.44 H new ATOM 0 HG2 GLN A 40 -13.708 1.423 2.499 1.00 0.91 H new ATOM 0 HG3 GLN A 40 -12.361 1.008 1.457 1.00 0.91 H new ATOM 0 HE21 GLN A 40 -14.101 -1.517 3.153 1.00 2.07 H new ATOM 0 HE22 GLN A 40 -14.908 -2.134 1.708 1.00 2.07 H new ATOM 634 N GLN A 41 -8.958 -0.867 2.192 1.00 0.35 N ATOM 635 CA GLN A 41 -7.974 -0.491 1.148 1.00 0.32 C ATOM 636 C GLN A 41 -7.041 -1.678 0.813 1.00 0.28 C ATOM 637 O GLN A 41 -6.537 -2.332 1.728 1.00 0.30 O ATOM 638 CB GLN A 41 -7.178 0.787 1.562 1.00 0.40 C ATOM 639 CG GLN A 41 -5.791 0.567 2.326 1.00 0.40 C ATOM 640 CD GLN A 41 -4.604 0.442 1.368 1.00 0.67 C ATOM 641 OE1 GLN A 41 -4.740 -0.128 0.287 1.00 1.17 O ATOM 642 NE2 GLN A 41 -3.418 0.971 1.747 1.00 0.82 N ATOM 0 H GLN A 41 -8.556 -1.280 3.034 1.00 0.35 H new ATOM 0 HA GLN A 41 -8.519 -0.246 0.236 1.00 0.32 H new ATOM 0 HB2 GLN A 41 -6.979 1.368 0.661 1.00 0.40 H new ATOM 0 HB3 GLN A 41 -7.822 1.395 2.198 1.00 0.40 H new ATOM 0 HG2 GLN A 41 -5.618 1.402 3.005 1.00 0.40 H new ATOM 0 HG3 GLN A 41 -5.856 -0.333 2.937 1.00 0.40 H new ATOM 0 HE21 GLN A 41 -3.333 1.439 2.650 1.00 0.82 H new ATOM 0 HE22 GLN A 41 -2.609 0.902 1.130 1.00 0.82 H new ATOM 651 N ARG A 42 -6.805 -1.971 -0.484 1.00 0.24 N ATOM 652 CA ARG A 42 -5.975 -3.123 -0.858 1.00 0.22 C ATOM 653 C ARG A 42 -4.783 -2.714 -1.737 1.00 0.20 C ATOM 654 O ARG A 42 -4.934 -2.206 -2.841 1.00 0.21 O ATOM 655 CB ARG A 42 -6.846 -4.230 -1.573 1.00 0.23 C ATOM 656 CG ARG A 42 -6.036 -5.228 -2.469 1.00 0.26 C ATOM 657 CD ARG A 42 -5.524 -6.454 -1.692 1.00 0.53 C ATOM 658 NE ARG A 42 -6.623 -7.232 -1.126 1.00 0.74 N ATOM 659 CZ ARG A 42 -7.196 -8.261 -1.744 1.00 1.39 C ATOM 660 NH1 ARG A 42 -6.787 -8.626 -2.951 1.00 2.22 N ATOM 661 NH2 ARG A 42 -8.183 -8.925 -1.156 1.00 1.56 N ATOM 0 H ARG A 42 -7.171 -1.435 -1.271 1.00 0.24 H new ATOM 0 HA ARG A 42 -5.568 -3.541 0.062 1.00 0.22 H new ATOM 0 HB2 ARG A 42 -7.381 -4.799 -0.812 1.00 0.23 H new ATOM 0 HB3 ARG A 42 -7.598 -3.738 -2.190 1.00 0.23 H new ATOM 0 HG2 ARG A 42 -6.667 -5.564 -3.292 1.00 0.26 H new ATOM 0 HG3 ARG A 42 -5.188 -4.705 -2.911 1.00 0.26 H new ATOM 0 HD2 ARG A 42 -4.935 -7.086 -2.357 1.00 0.53 H new ATOM 0 HD3 ARG A 42 -4.860 -6.127 -0.892 1.00 0.53 H new ATOM 0 HE ARG A 42 -6.971 -6.971 -0.203 1.00 0.74 H new ATOM 0 HH11 ARG A 42 -6.031 -8.117 -3.409 1.00 2.22 H new ATOM 0 HH12 ARG A 42 -7.229 -9.416 -3.422 1.00 2.22 H new ATOM 0 HH21 ARG A 42 -8.503 -8.647 -0.229 1.00 1.56 H new ATOM 0 HH22 ARG A 42 -8.621 -9.714 -1.631 1.00 1.56 H new ATOM 675 N LEU A 43 -3.606 -3.012 -1.231 1.00 0.19 N ATOM 676 CA LEU A 43 -2.329 -2.710 -1.934 1.00 0.18 C ATOM 677 C LEU A 43 -1.896 -3.927 -2.755 1.00 0.18 C ATOM 678 O LEU A 43 -1.796 -5.035 -2.227 1.00 0.19 O ATOM 679 CB LEU A 43 -1.178 -2.304 -0.969 1.00 0.19 C ATOM 680 CG LEU A 43 -1.404 -1.023 -0.187 1.00 0.21 C ATOM 681 CD1 LEU A 43 -0.115 -0.628 0.493 1.00 0.26 C ATOM 682 CD2 LEU A 43 -1.888 0.088 -1.101 1.00 0.19 C ATOM 0 H LEU A 43 -3.482 -3.468 -0.327 1.00 0.19 H new ATOM 0 HA LEU A 43 -2.521 -1.853 -2.580 1.00 0.18 H new ATOM 0 HB2 LEU A 43 -1.016 -3.117 -0.262 1.00 0.19 H new ATOM 0 HB3 LEU A 43 -0.261 -2.198 -1.549 1.00 0.19 H new ATOM 0 HG LEU A 43 -2.175 -1.192 0.565 1.00 0.21 H new ATOM 0 HD11 LEU A 43 -0.268 0.292 1.057 1.00 0.26 H new ATOM 0 HD12 LEU A 43 0.197 -1.422 1.171 1.00 0.26 H new ATOM 0 HD13 LEU A 43 0.658 -0.468 -0.258 1.00 0.26 H new ATOM 0 HD21 LEU A 43 -2.043 0.996 -0.519 1.00 0.19 H new ATOM 0 HD22 LEU A 43 -1.142 0.275 -1.873 1.00 0.19 H new ATOM 0 HD23 LEU A 43 -2.827 -0.208 -1.568 1.00 0.19 H new ATOM 694 N ILE A 44 -1.698 -3.713 -4.056 1.00 0.19 N ATOM 695 CA ILE A 44 -1.334 -4.790 -4.990 1.00 0.21 C ATOM 696 C ILE A 44 -0.043 -4.531 -5.812 1.00 0.25 C ATOM 697 O ILE A 44 0.262 -3.391 -6.163 1.00 0.26 O ATOM 698 CB ILE A 44 -2.529 -5.036 -5.952 1.00 0.23 C ATOM 699 CG1 ILE A 44 -2.193 -6.043 -7.061 1.00 0.47 C ATOM 700 CG2 ILE A 44 -3.007 -3.727 -6.561 1.00 0.39 C ATOM 701 CD1 ILE A 44 -2.931 -7.325 -6.847 1.00 0.63 C ATOM 0 H ILE A 44 -1.784 -2.796 -4.494 1.00 0.19 H new ATOM 0 HA ILE A 44 -1.115 -5.667 -4.381 1.00 0.21 H new ATOM 0 HB ILE A 44 -3.331 -5.468 -5.353 1.00 0.23 H new ATOM 0 HG12 ILE A 44 -2.455 -5.624 -8.032 1.00 0.47 H new ATOM 0 HG13 ILE A 44 -1.120 -6.233 -7.075 1.00 0.47 H new ATOM 0 HG21 ILE A 44 -3.844 -3.922 -7.231 1.00 0.39 H new ATOM 0 HG22 ILE A 44 -3.327 -3.052 -5.767 1.00 0.39 H new ATOM 0 HG23 ILE A 44 -2.193 -3.268 -7.121 1.00 0.39 H new ATOM 0 HD11 ILE A 44 -2.680 -8.026 -7.643 1.00 0.63 H new ATOM 0 HD12 ILE A 44 -2.648 -7.752 -5.885 1.00 0.63 H new ATOM 0 HD13 ILE A 44 -4.004 -7.133 -6.857 1.00 0.63 H new ATOM 713 N PHE A 45 0.698 -5.621 -6.123 1.00 0.28 N ATOM 714 CA PHE A 45 1.970 -5.540 -6.944 1.00 0.35 C ATOM 715 C PHE A 45 1.960 -6.670 -8.015 1.00 0.38 C ATOM 716 O PHE A 45 1.919 -7.847 -7.657 1.00 0.38 O ATOM 717 CB PHE A 45 3.303 -5.706 -6.074 1.00 0.40 C ATOM 718 CG PHE A 45 4.581 -6.003 -6.925 1.00 0.57 C ATOM 719 CD1 PHE A 45 5.312 -4.980 -7.566 1.00 0.64 C ATOM 720 CD2 PHE A 45 5.047 -7.322 -7.113 1.00 0.90 C ATOM 721 CE1 PHE A 45 6.422 -5.252 -8.337 1.00 0.76 C ATOM 722 CE2 PHE A 45 6.178 -7.582 -7.889 1.00 1.08 C ATOM 723 CZ PHE A 45 6.856 -6.547 -8.497 1.00 0.96 C ATOM 0 H PHE A 45 0.455 -6.567 -5.829 1.00 0.28 H new ATOM 0 HA PHE A 45 1.984 -4.546 -7.391 1.00 0.35 H new ATOM 0 HB2 PHE A 45 3.465 -4.795 -5.498 1.00 0.40 H new ATOM 0 HB3 PHE A 45 3.159 -6.515 -5.357 1.00 0.40 H new ATOM 0 HD1 PHE A 45 4.993 -3.955 -7.449 1.00 0.64 H new ATOM 0 HD2 PHE A 45 4.520 -8.143 -6.649 1.00 0.90 H new ATOM 0 HE1 PHE A 45 6.953 -4.444 -8.818 1.00 0.76 H new ATOM 0 HE2 PHE A 45 6.523 -8.598 -8.013 1.00 1.08 H new ATOM 0 HZ PHE A 45 7.728 -6.753 -9.099 1.00 0.96 H new ATOM 733 N ALA A 46 2.002 -6.317 -9.320 1.00 0.43 N ATOM 734 CA ALA A 46 1.999 -7.310 -10.409 1.00 0.47 C ATOM 735 C ALA A 46 0.956 -8.422 -10.227 1.00 0.43 C ATOM 736 O ALA A 46 1.290 -9.607 -10.270 1.00 0.45 O ATOM 737 CB ALA A 46 3.395 -7.920 -10.591 1.00 0.54 C ATOM 0 H ALA A 46 2.038 -5.349 -9.641 1.00 0.43 H new ATOM 0 HA ALA A 46 1.716 -6.764 -11.309 1.00 0.47 H new ATOM 0 HB1 ALA A 46 3.370 -8.650 -11.400 1.00 0.54 H new ATOM 0 HB2 ALA A 46 4.107 -7.132 -10.835 1.00 0.54 H new ATOM 0 HB3 ALA A 46 3.700 -8.412 -9.667 1.00 0.54 H new ATOM 743 N GLY A 47 -0.305 -8.040 -10.024 1.00 0.39 N ATOM 744 CA GLY A 47 -1.379 -9.040 -9.892 1.00 0.36 C ATOM 745 C GLY A 47 -1.328 -9.870 -8.602 1.00 0.31 C ATOM 746 O GLY A 47 -1.954 -10.928 -8.548 1.00 0.31 O ATOM 0 H GLY A 47 -0.610 -7.070 -9.948 1.00 0.39 H new ATOM 0 HA2 GLY A 47 -2.341 -8.529 -9.941 1.00 0.36 H new ATOM 0 HA3 GLY A 47 -1.334 -9.717 -10.745 1.00 0.36 H new ATOM 750 N LYS A 48 -0.603 -9.426 -7.557 1.00 0.30 N ATOM 751 CA LYS A 48 -0.590 -10.193 -6.281 1.00 0.27 C ATOM 752 C LYS A 48 -1.042 -9.275 -5.142 1.00 0.24 C ATOM 753 O LYS A 48 -0.716 -8.088 -5.124 1.00 0.23 O ATOM 754 CB LYS A 48 0.812 -10.797 -5.973 1.00 0.30 C ATOM 755 CG LYS A 48 1.286 -11.900 -6.964 1.00 0.35 C ATOM 756 CD LYS A 48 2.813 -12.070 -6.953 1.00 0.98 C ATOM 757 CE LYS A 48 3.278 -13.308 -7.741 1.00 1.07 C ATOM 758 NZ LYS A 48 2.326 -14.445 -7.601 1.00 1.14 N ATOM 0 H LYS A 48 -0.038 -8.577 -7.559 1.00 0.30 H new ATOM 0 HA LYS A 48 -1.279 -11.032 -6.379 1.00 0.27 H new ATOM 0 HB2 LYS A 48 1.546 -9.991 -5.972 1.00 0.30 H new ATOM 0 HB3 LYS A 48 0.797 -11.216 -4.967 1.00 0.30 H new ATOM 0 HG2 LYS A 48 0.814 -12.848 -6.704 1.00 0.35 H new ATOM 0 HG3 LYS A 48 0.957 -11.647 -7.972 1.00 0.35 H new ATOM 0 HD2 LYS A 48 3.277 -11.179 -7.377 1.00 0.98 H new ATOM 0 HD3 LYS A 48 3.158 -12.150 -5.922 1.00 0.98 H new ATOM 0 HE2 LYS A 48 3.382 -13.050 -8.795 1.00 1.07 H new ATOM 0 HE3 LYS A 48 4.263 -13.614 -7.389 1.00 1.07 H new ATOM 0 HZ1 LYS A 48 2.783 -15.322 -7.923 1.00 1.14 H new ATOM 0 HZ2 LYS A 48 2.049 -14.545 -6.604 1.00 1.14 H new ATOM 0 HZ3 LYS A 48 1.481 -14.263 -8.179 1.00 1.14 H new ATOM 772 N GLN A 49 -1.770 -9.841 -4.180 1.00 0.23 N ATOM 773 CA GLN A 49 -2.338 -9.063 -3.076 1.00 0.22 C ATOM 774 C GLN A 49 -1.424 -9.063 -1.852 1.00 0.21 C ATOM 775 O GLN A 49 -0.904 -10.091 -1.421 1.00 0.24 O ATOM 776 CB GLN A 49 -3.780 -9.554 -2.771 1.00 0.27 C ATOM 777 CG GLN A 49 -4.130 -9.811 -1.300 1.00 0.84 C ATOM 778 CD GLN A 49 -3.358 -10.973 -0.701 1.00 1.79 C ATOM 779 OE1 GLN A 49 -3.065 -10.988 0.494 1.00 2.45 O ATOM 780 NE2 GLN A 49 -3.024 -11.956 -1.532 1.00 2.51 N ATOM 0 H GLN A 49 -1.982 -10.838 -4.142 1.00 0.23 H new ATOM 0 HA GLN A 49 -2.409 -8.018 -3.377 1.00 0.22 H new ATOM 0 HB2 GLN A 49 -4.480 -8.815 -3.162 1.00 0.27 H new ATOM 0 HB3 GLN A 49 -3.948 -10.477 -3.326 1.00 0.27 H new ATOM 0 HG2 GLN A 49 -3.927 -8.910 -0.721 1.00 0.84 H new ATOM 0 HG3 GLN A 49 -5.198 -10.010 -1.216 1.00 0.84 H new ATOM 0 HE21 GLN A 49 -3.287 -11.903 -2.516 1.00 2.51 H new ATOM 0 HE22 GLN A 49 -2.505 -12.763 -1.185 1.00 2.51 H new ATOM 789 N LEU A 50 -1.233 -7.853 -1.333 1.00 0.18 N ATOM 790 CA LEU A 50 -0.317 -7.584 -0.219 1.00 0.18 C ATOM 791 C LEU A 50 -1.010 -7.801 1.126 1.00 0.18 C ATOM 792 O LEU A 50 -2.108 -7.292 1.355 1.00 0.18 O ATOM 793 CB LEU A 50 0.232 -6.105 -0.314 1.00 0.20 C ATOM 794 CG LEU A 50 1.123 -5.753 -1.558 1.00 0.29 C ATOM 795 CD1 LEU A 50 2.545 -6.179 -1.330 1.00 0.84 C ATOM 796 CD2 LEU A 50 0.632 -6.444 -2.805 1.00 0.77 C ATOM 0 H LEU A 50 -1.713 -7.020 -1.675 1.00 0.18 H new ATOM 0 HA LEU A 50 0.518 -8.282 -0.288 1.00 0.18 H new ATOM 0 HB2 LEU A 50 -0.621 -5.426 -0.305 1.00 0.20 H new ATOM 0 HB3 LEU A 50 0.811 -5.900 0.586 1.00 0.20 H new ATOM 0 HG LEU A 50 1.063 -4.673 -1.689 1.00 0.29 H new ATOM 0 HD11 LEU A 50 3.145 -5.926 -2.204 1.00 0.84 H new ATOM 0 HD12 LEU A 50 2.943 -5.665 -0.455 1.00 0.84 H new ATOM 0 HD13 LEU A 50 2.580 -7.256 -1.165 1.00 0.84 H new ATOM 0 HD21 LEU A 50 1.273 -6.177 -3.645 1.00 0.77 H new ATOM 0 HD22 LEU A 50 0.659 -7.524 -2.657 1.00 0.77 H new ATOM 0 HD23 LEU A 50 -0.391 -6.132 -3.015 1.00 0.77 H new ATOM 808 N GLU A 51 -0.363 -8.557 2.013 1.00 0.17 N ATOM 809 CA GLU A 51 -0.914 -8.828 3.328 1.00 0.17 C ATOM 810 C GLU A 51 -0.195 -7.966 4.346 1.00 0.17 C ATOM 811 O GLU A 51 1.027 -7.996 4.467 1.00 0.18 O ATOM 812 CB GLU A 51 -0.748 -10.310 3.758 1.00 0.17 C ATOM 813 CG GLU A 51 -1.870 -11.264 3.335 1.00 0.67 C ATOM 814 CD GLU A 51 -3.243 -10.753 3.727 1.00 1.19 C ATOM 815 OE1 GLU A 51 -3.637 -10.947 4.897 1.00 1.45 O ATOM 816 OE2 GLU A 51 -3.924 -10.158 2.866 1.00 1.49 O ATOM 0 H GLU A 51 0.544 -8.990 1.838 1.00 0.17 H new ATOM 0 HA GLU A 51 -1.980 -8.607 3.281 1.00 0.17 H new ATOM 0 HB2 GLU A 51 0.191 -10.683 3.350 1.00 0.17 H new ATOM 0 HB3 GLU A 51 -0.659 -10.344 4.844 1.00 0.17 H new ATOM 0 HG2 GLU A 51 -1.833 -11.407 2.255 1.00 0.67 H new ATOM 0 HG3 GLU A 51 -1.705 -12.240 3.792 1.00 0.67 H new ATOM 823 N ASP A 52 -0.985 -7.182 5.039 1.00 0.19 N ATOM 824 CA ASP A 52 -0.505 -6.273 6.070 1.00 0.23 C ATOM 825 C ASP A 52 0.560 -6.918 6.958 1.00 0.24 C ATOM 826 O ASP A 52 1.413 -6.227 7.515 1.00 0.30 O ATOM 827 CB ASP A 52 -1.689 -5.804 6.931 1.00 0.26 C ATOM 828 CG ASP A 52 -2.795 -5.194 6.092 1.00 0.29 C ATOM 829 OD1 ASP A 52 -2.493 -4.306 5.270 1.00 0.84 O ATOM 830 OD2 ASP A 52 -3.962 -5.610 6.255 1.00 0.72 O ATOM 0 H ASP A 52 -1.996 -7.152 4.906 1.00 0.19 H new ATOM 0 HA ASP A 52 -0.041 -5.421 5.573 1.00 0.23 H new ATOM 0 HB2 ASP A 52 -2.085 -6.649 7.494 1.00 0.26 H new ATOM 0 HB3 ASP A 52 -1.340 -5.072 7.659 1.00 0.26 H new ATOM 835 N GLY A 53 0.504 -8.243 7.088 1.00 0.20 N ATOM 836 CA GLY A 53 1.464 -8.944 7.947 1.00 0.22 C ATOM 837 C GLY A 53 2.839 -9.285 7.302 1.00 0.25 C ATOM 838 O GLY A 53 3.766 -9.583 8.056 1.00 0.28 O ATOM 0 H GLY A 53 -0.177 -8.843 6.623 1.00 0.20 H new ATOM 0 HA2 GLY A 53 1.642 -8.333 8.832 1.00 0.22 H new ATOM 0 HA3 GLY A 53 1.005 -9.872 8.288 1.00 0.22 H new ATOM 842 N ARG A 54 3.039 -9.262 5.942 1.00 0.27 N ATOM 843 CA ARG A 54 4.394 -9.612 5.408 1.00 0.32 C ATOM 844 C ARG A 54 5.179 -8.305 5.212 1.00 0.32 C ATOM 845 O ARG A 54 4.561 -7.251 5.061 1.00 0.31 O ATOM 846 CB ARG A 54 4.298 -10.359 3.987 1.00 0.37 C ATOM 847 CG ARG A 54 5.576 -11.231 3.509 1.00 0.96 C ATOM 848 CD ARG A 54 5.519 -12.769 3.876 1.00 1.95 C ATOM 849 NE ARG A 54 5.101 -12.968 5.262 1.00 2.48 N ATOM 850 CZ ARG A 54 5.651 -13.862 6.078 1.00 3.39 C ATOM 851 NH1 ARG A 54 6.639 -14.637 5.651 1.00 3.81 N ATOM 852 NH2 ARG A 54 5.214 -13.979 7.325 1.00 3.98 N ATOM 0 H ARG A 54 2.335 -9.023 5.244 1.00 0.27 H new ATOM 0 HA ARG A 54 4.884 -10.281 6.115 1.00 0.32 H new ATOM 0 HB2 ARG A 54 3.432 -11.020 4.013 1.00 0.37 H new ATOM 0 HB3 ARG A 54 4.101 -9.606 3.224 1.00 0.37 H new ATOM 0 HG2 ARG A 54 5.677 -11.136 2.428 1.00 0.96 H new ATOM 0 HG3 ARG A 54 6.475 -10.801 3.952 1.00 0.96 H new ATOM 0 HD2 ARG A 54 4.825 -13.279 3.208 1.00 1.95 H new ATOM 0 HD3 ARG A 54 6.500 -13.219 3.721 1.00 1.95 H new ATOM 0 HE ARG A 54 4.344 -12.388 5.624 1.00 2.48 H new ATOM 0 HH11 ARG A 54 6.979 -14.548 4.694 1.00 3.81 H new ATOM 0 HH12 ARG A 54 7.058 -15.322 6.280 1.00 3.81 H new ATOM 0 HH21 ARG A 54 4.456 -13.383 7.658 1.00 3.98 H new ATOM 0 HH22 ARG A 54 5.636 -14.665 7.951 1.00 3.98 H new ATOM 866 N THR A 55 6.524 -8.340 5.208 1.00 0.35 N ATOM 867 CA THR A 55 7.261 -7.075 4.972 1.00 0.38 C ATOM 868 C THR A 55 7.518 -6.895 3.468 1.00 0.42 C ATOM 869 O THR A 55 7.563 -7.870 2.717 1.00 0.44 O ATOM 870 CB THR A 55 8.592 -6.950 5.765 1.00 0.44 C ATOM 871 OG1 THR A 55 9.465 -8.032 5.455 1.00 0.81 O ATOM 872 CG2 THR A 55 8.323 -6.950 7.257 1.00 0.65 C ATOM 0 H THR A 55 7.098 -9.171 5.355 1.00 0.35 H new ATOM 0 HA THR A 55 6.620 -6.278 5.349 1.00 0.38 H new ATOM 0 HB THR A 55 9.063 -6.010 5.478 1.00 0.44 H new ATOM 0 HG1 THR A 55 10.298 -7.936 5.962 1.00 0.81 H new ATOM 0 HG21 THR A 55 9.266 -6.862 7.797 1.00 0.65 H new ATOM 0 HG22 THR A 55 7.680 -6.108 7.511 1.00 0.65 H new ATOM 0 HG23 THR A 55 7.830 -7.881 7.538 1.00 0.65 H new ATOM 880 N LEU A 56 7.685 -5.639 3.045 1.00 0.43 N ATOM 881 CA LEU A 56 7.859 -5.350 1.613 1.00 0.49 C ATOM 882 C LEU A 56 9.092 -6.060 1.028 1.00 0.53 C ATOM 883 O LEU A 56 9.220 -6.144 -0.193 1.00 0.59 O ATOM 884 CB LEU A 56 7.814 -3.813 1.265 1.00 0.51 C ATOM 885 CG LEU A 56 7.552 -2.819 2.437 1.00 0.51 C ATOM 886 CD1 LEU A 56 8.846 -2.191 2.953 1.00 0.50 C ATOM 887 CD2 LEU A 56 6.648 -1.644 2.022 1.00 0.79 C ATOM 0 H LEU A 56 7.704 -4.821 3.654 1.00 0.43 H new ATOM 0 HA LEU A 56 6.986 -5.773 1.116 1.00 0.49 H new ATOM 0 HB2 LEU A 56 8.764 -3.545 0.802 1.00 0.51 H new ATOM 0 HB3 LEU A 56 7.039 -3.660 0.514 1.00 0.51 H new ATOM 0 HG LEU A 56 7.071 -3.423 3.206 1.00 0.51 H new ATOM 0 HD11 LEU A 56 8.618 -1.505 3.769 1.00 0.50 H new ATOM 0 HD12 LEU A 56 9.512 -2.975 3.314 1.00 0.50 H new ATOM 0 HD13 LEU A 56 9.333 -1.644 2.145 1.00 0.50 H new ATOM 0 HD21 LEU A 56 6.497 -0.982 2.875 1.00 0.79 H new ATOM 0 HD22 LEU A 56 7.121 -1.090 1.211 1.00 0.79 H new ATOM 0 HD23 LEU A 56 5.685 -2.027 1.686 1.00 0.79 H new ATOM 899 N SER A 57 10.003 -6.570 1.872 1.00 0.54 N ATOM 900 CA SER A 57 11.186 -7.267 1.348 1.00 0.63 C ATOM 901 C SER A 57 10.773 -8.570 0.670 1.00 0.73 C ATOM 902 O SER A 57 11.235 -8.893 -0.434 1.00 0.79 O ATOM 903 CB SER A 57 12.275 -7.542 2.412 1.00 0.71 C ATOM 904 OG SER A 57 13.536 -7.088 1.948 1.00 1.71 O ATOM 0 H SER A 57 9.947 -6.516 2.889 1.00 0.54 H new ATOM 0 HA SER A 57 11.637 -6.591 0.621 1.00 0.63 H new ATOM 0 HB2 SER A 57 12.019 -7.038 3.344 1.00 0.71 H new ATOM 0 HB3 SER A 57 12.321 -8.609 2.629 1.00 0.71 H new ATOM 0 HG SER A 57 13.848 -6.353 2.516 1.00 1.71 H new ATOM 910 N ASP A 58 9.843 -9.292 1.303 1.00 0.77 N ATOM 911 CA ASP A 58 9.440 -10.595 0.784 1.00 0.87 C ATOM 912 C ASP A 58 8.795 -10.437 -0.580 1.00 0.87 C ATOM 913 O ASP A 58 8.843 -11.352 -1.403 1.00 0.92 O ATOM 914 CB ASP A 58 8.457 -11.318 1.747 1.00 0.93 C ATOM 915 CG ASP A 58 9.119 -12.477 2.466 1.00 1.06 C ATOM 916 OD1 ASP A 58 9.786 -12.237 3.495 1.00 1.11 O ATOM 917 OD2 ASP A 58 8.974 -13.626 1.999 1.00 1.15 O ATOM 0 H ASP A 58 9.366 -9.002 2.157 1.00 0.77 H new ATOM 0 HA ASP A 58 10.338 -11.206 0.697 1.00 0.87 H new ATOM 0 HB2 ASP A 58 8.077 -10.606 2.480 1.00 0.93 H new ATOM 0 HB3 ASP A 58 7.599 -11.683 1.183 1.00 0.93 H new ATOM 922 N TYR A 59 8.191 -9.283 -0.828 1.00 0.84 N ATOM 923 CA TYR A 59 7.604 -9.033 -2.128 1.00 0.84 C ATOM 924 C TYR A 59 8.585 -8.263 -3.019 1.00 0.82 C ATOM 925 O TYR A 59 8.170 -7.333 -3.695 1.00 0.80 O ATOM 926 CB TYR A 59 6.264 -8.270 -2.027 1.00 0.88 C ATOM 927 CG TYR A 59 5.087 -9.173 -2.077 1.00 0.80 C ATOM 928 CD1 TYR A 59 4.918 -10.119 -3.087 1.00 1.19 C ATOM 929 CD2 TYR A 59 4.131 -9.053 -1.125 1.00 0.66 C ATOM 930 CE1 TYR A 59 3.797 -10.919 -3.121 1.00 1.47 C ATOM 931 CE2 TYR A 59 3.018 -9.836 -1.143 1.00 0.95 C ATOM 932 CZ TYR A 59 2.842 -10.772 -2.142 1.00 1.36 C ATOM 933 OH TYR A 59 1.715 -11.561 -2.154 1.00 1.77 O ATOM 0 H TYR A 59 8.097 -8.520 -0.157 1.00 0.84 H new ATOM 0 HA TYR A 59 7.394 -10.003 -2.578 1.00 0.84 H new ATOM 0 HB2 TYR A 59 6.243 -7.703 -1.097 1.00 0.88 H new ATOM 0 HB3 TYR A 59 6.199 -7.549 -2.842 1.00 0.88 H new ATOM 0 HD1 TYR A 59 5.674 -10.226 -3.851 1.00 1.19 H new ATOM 0 HD2 TYR A 59 4.254 -8.323 -0.338 1.00 0.66 H new ATOM 0 HE1 TYR A 59 3.670 -11.651 -3.905 1.00 1.47 H new ATOM 0 HE2 TYR A 59 2.269 -9.725 -0.372 1.00 0.95 H new ATOM 0 HH TYR A 59 0.937 -11.024 -1.896 1.00 1.77 H new ATOM 943 N ASN A 60 9.839 -8.778 -3.108 1.00 0.84 N ATOM 944 CA ASN A 60 10.956 -8.191 -3.942 1.00 0.84 C ATOM 945 C ASN A 60 10.769 -6.754 -4.503 1.00 0.76 C ATOM 946 O ASN A 60 11.518 -6.351 -5.389 1.00 0.80 O ATOM 947 CB ASN A 60 11.184 -9.081 -5.194 1.00 0.95 C ATOM 948 CG ASN A 60 9.883 -9.266 -6.023 1.00 1.01 C ATOM 949 OD1 ASN A 60 9.058 -8.199 -6.276 1.00 1.12 O flip ATOM 950 ND2 ASN A 60 9.615 -10.384 -6.463 1.00 0.96 N flip ATOM 0 H ASN A 60 10.120 -9.619 -2.604 1.00 0.84 H new ATOM 0 HA ASN A 60 11.780 -8.149 -3.229 1.00 0.84 H new ATOM 0 HB2 ASN A 60 11.953 -8.632 -5.822 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.557 -10.057 -4.882 1.00 0.95 H new ATOM 0 HD21 ASN A 60 10.235 -11.170 -6.269 1.00 0.96 H new ATOM 0 HD22 ASN A 60 8.773 -10.524 -7.021 1.00 0.96 H new ATOM 957 N ILE A 61 9.794 -6.003 -4.028 1.00 0.68 N ATOM 958 CA ILE A 61 9.571 -4.645 -4.532 1.00 0.63 C ATOM 959 C ILE A 61 10.796 -3.784 -4.216 1.00 0.50 C ATOM 960 O ILE A 61 11.210 -3.704 -3.059 1.00 0.42 O ATOM 961 CB ILE A 61 8.321 -4.007 -3.851 1.00 0.59 C ATOM 962 CG1 ILE A 61 7.021 -4.552 -4.478 1.00 0.84 C ATOM 963 CG2 ILE A 61 8.343 -2.497 -3.952 1.00 0.61 C ATOM 964 CD1 ILE A 61 5.740 -3.886 -3.982 1.00 0.92 C ATOM 0 H ILE A 61 9.144 -6.299 -3.300 1.00 0.68 H new ATOM 0 HA ILE A 61 9.406 -4.694 -5.608 1.00 0.63 H new ATOM 0 HB ILE A 61 8.352 -4.280 -2.796 1.00 0.59 H new ATOM 0 HG12 ILE A 61 7.079 -4.434 -5.560 1.00 0.84 H new ATOM 0 HG13 ILE A 61 6.958 -5.622 -4.277 1.00 0.84 H new ATOM 0 HG21 ILE A 61 7.457 -2.087 -3.467 1.00 0.61 H new ATOM 0 HG22 ILE A 61 9.237 -2.112 -3.460 1.00 0.61 H new ATOM 0 HG23 ILE A 61 8.351 -2.203 -5.001 1.00 0.61 H new ATOM 0 HD11 ILE A 61 4.880 -4.335 -4.479 1.00 0.92 H new ATOM 0 HD12 ILE A 61 5.651 -4.026 -2.905 1.00 0.92 H new ATOM 0 HD13 ILE A 61 5.773 -2.820 -4.208 1.00 0.92 H new ATOM 976 N GLN A 62 11.380 -3.138 -5.228 1.00 0.51 N ATOM 977 CA GLN A 62 12.566 -2.289 -4.984 1.00 0.44 C ATOM 978 C GLN A 62 12.154 -0.820 -4.854 1.00 0.31 C ATOM 979 O GLN A 62 10.992 -0.461 -5.046 1.00 0.29 O ATOM 980 CB GLN A 62 13.647 -2.419 -6.130 1.00 0.56 C ATOM 981 CG GLN A 62 14.638 -3.606 -5.997 1.00 1.16 C ATOM 982 CD GLN A 62 13.942 -4.932 -5.786 1.00 1.77 C ATOM 983 OE1 GLN A 62 13.706 -5.345 -4.650 1.00 2.24 O ATOM 984 NE2 GLN A 62 13.616 -5.609 -6.880 1.00 2.50 N ATOM 0 H GLN A 62 11.069 -3.178 -6.199 1.00 0.51 H new ATOM 0 HA GLN A 62 13.013 -2.639 -4.054 1.00 0.44 H new ATOM 0 HB2 GLN A 62 13.128 -2.510 -7.084 1.00 0.56 H new ATOM 0 HB3 GLN A 62 14.222 -1.494 -6.167 1.00 0.56 H new ATOM 0 HG2 GLN A 62 15.252 -3.663 -6.896 1.00 1.16 H new ATOM 0 HG3 GLN A 62 15.312 -3.418 -5.161 1.00 1.16 H new ATOM 0 HE21 GLN A 62 13.832 -5.226 -7.800 1.00 2.50 H new ATOM 0 HE22 GLN A 62 13.149 -6.512 -6.801 1.00 2.50 H new ATOM 993 N LYS A 63 13.137 0.009 -4.522 1.00 0.30 N ATOM 994 CA LYS A 63 12.943 1.450 -4.363 1.00 0.24 C ATOM 995 C LYS A 63 12.196 2.089 -5.547 1.00 0.21 C ATOM 996 O LYS A 63 12.468 1.782 -6.708 1.00 0.24 O ATOM 997 CB LYS A 63 14.311 2.141 -4.184 1.00 0.34 C ATOM 998 CG LYS A 63 14.203 3.639 -3.943 1.00 1.31 C ATOM 999 CD LYS A 63 15.571 4.306 -3.918 1.00 1.67 C ATOM 1000 CE LYS A 63 16.375 3.896 -2.694 1.00 2.63 C ATOM 1001 NZ LYS A 63 17.710 4.554 -2.661 1.00 2.96 N ATOM 0 H LYS A 63 14.095 -0.298 -4.354 1.00 0.30 H new ATOM 0 HA LYS A 63 12.323 1.592 -3.478 1.00 0.24 H new ATOM 0 HB2 LYS A 63 14.835 1.682 -3.345 1.00 0.34 H new ATOM 0 HB3 LYS A 63 14.917 1.966 -5.073 1.00 0.34 H new ATOM 0 HG2 LYS A 63 13.593 4.090 -4.725 1.00 1.31 H new ATOM 0 HG3 LYS A 63 13.693 3.819 -2.997 1.00 1.31 H new ATOM 0 HD2 LYS A 63 16.122 4.041 -4.821 1.00 1.67 H new ATOM 0 HD3 LYS A 63 15.448 5.389 -3.926 1.00 1.67 H new ATOM 0 HE2 LYS A 63 15.820 4.155 -1.792 1.00 2.63 H new ATOM 0 HE3 LYS A 63 16.504 2.814 -2.690 1.00 2.63 H new ATOM 0 HZ1 LYS A 63 18.227 4.249 -1.812 1.00 2.96 H new ATOM 0 HZ2 LYS A 63 18.250 4.287 -3.509 1.00 2.96 H new ATOM 0 HZ3 LYS A 63 17.588 5.587 -2.639 1.00 2.96 H new ATOM 1015 N GLU A 64 11.244 2.975 -5.219 1.00 0.19 N ATOM 1016 CA GLU A 64 10.473 3.734 -6.220 1.00 0.21 C ATOM 1017 C GLU A 64 9.444 2.886 -6.985 1.00 0.24 C ATOM 1018 O GLU A 64 9.173 3.155 -8.156 1.00 0.31 O ATOM 1019 CB GLU A 64 11.426 4.465 -7.213 1.00 0.25 C ATOM 1020 CG GLU A 64 10.754 5.581 -8.027 1.00 0.30 C ATOM 1021 CD GLU A 64 11.723 6.264 -8.973 1.00 1.40 C ATOM 1022 OE1 GLU A 64 11.909 5.758 -10.100 1.00 2.25 O ATOM 1023 OE2 GLU A 64 12.296 7.304 -8.586 1.00 1.59 O ATOM 0 H GLU A 64 10.986 3.187 -4.255 1.00 0.19 H new ATOM 0 HA GLU A 64 9.899 4.471 -5.658 1.00 0.21 H new ATOM 0 HB2 GLU A 64 12.259 4.891 -6.653 1.00 0.25 H new ATOM 0 HB3 GLU A 64 11.847 3.732 -7.901 1.00 0.25 H new ATOM 0 HG2 GLU A 64 9.925 5.163 -8.598 1.00 0.30 H new ATOM 0 HG3 GLU A 64 10.331 6.320 -7.347 1.00 0.30 H new ATOM 1030 N SER A 65 8.864 1.862 -6.345 1.00 0.24 N ATOM 1031 CA SER A 65 7.850 1.032 -7.041 1.00 0.28 C ATOM 1032 C SER A 65 6.444 1.627 -6.841 1.00 0.20 C ATOM 1033 O SER A 65 6.181 2.316 -5.834 1.00 0.17 O ATOM 1034 CB SER A 65 7.887 -0.447 -6.574 1.00 0.41 C ATOM 1035 OG SER A 65 7.157 -1.267 -7.469 1.00 1.30 O ATOM 0 H SER A 65 9.063 1.588 -5.383 1.00 0.24 H new ATOM 0 HA SER A 65 8.093 1.041 -8.104 1.00 0.28 H new ATOM 0 HB2 SER A 65 8.920 -0.791 -6.516 1.00 0.41 H new ATOM 0 HB3 SER A 65 7.467 -0.529 -5.571 1.00 0.41 H new ATOM 0 HG SER A 65 7.191 -2.197 -7.162 1.00 1.30 H new ATOM 1041 N THR A 66 5.543 1.413 -7.811 1.00 0.23 N ATOM 1042 CA THR A 66 4.172 1.935 -7.685 1.00 0.19 C ATOM 1043 C THR A 66 3.141 0.835 -7.414 1.00 0.18 C ATOM 1044 O THR A 66 3.016 -0.116 -8.186 1.00 0.23 O ATOM 1045 CB THR A 66 3.750 2.739 -8.944 1.00 0.25 C ATOM 1046 OG1 THR A 66 4.482 3.969 -9.002 1.00 0.25 O ATOM 1047 CG2 THR A 66 2.259 3.042 -8.924 1.00 0.33 C ATOM 0 H THR A 66 5.730 0.896 -8.670 1.00 0.23 H new ATOM 0 HA THR A 66 4.189 2.600 -6.822 1.00 0.19 H new ATOM 0 HB THR A 66 3.971 2.134 -9.823 1.00 0.25 H new ATOM 0 HG1 THR A 66 4.214 4.472 -9.799 1.00 0.25 H new ATOM 0 HG21 THR A 66 1.990 3.606 -9.817 1.00 0.33 H new ATOM 0 HG22 THR A 66 1.698 2.108 -8.902 1.00 0.33 H new ATOM 0 HG23 THR A 66 2.019 3.630 -8.038 1.00 0.33 H new ATOM 1055 N LEU A 67 2.401 0.978 -6.306 1.00 0.17 N ATOM 1056 CA LEU A 67 1.353 0.005 -5.928 1.00 0.20 C ATOM 1057 C LEU A 67 -0.053 0.588 -6.174 1.00 0.20 C ATOM 1058 O LEU A 67 -0.246 1.802 -6.101 1.00 0.19 O ATOM 1059 CB LEU A 67 1.532 -0.357 -4.427 1.00 0.22 C ATOM 1060 CG LEU A 67 2.692 -1.323 -4.183 1.00 0.24 C ATOM 1061 CD1 LEU A 67 3.466 -0.953 -2.928 1.00 0.30 C ATOM 1062 CD2 LEU A 67 2.206 -2.763 -4.071 1.00 0.31 C ATOM 0 H LEU A 67 2.504 1.755 -5.653 1.00 0.17 H new ATOM 0 HA LEU A 67 1.451 -0.890 -6.542 1.00 0.20 H new ATOM 0 HB2 LEU A 67 1.700 0.556 -3.856 1.00 0.22 H new ATOM 0 HB3 LEU A 67 0.610 -0.802 -4.053 1.00 0.22 H new ATOM 0 HG LEU A 67 3.354 -1.242 -5.045 1.00 0.24 H new ATOM 0 HD11 LEU A 67 4.284 -1.659 -2.783 1.00 0.30 H new ATOM 0 HD12 LEU A 67 3.870 0.054 -3.033 1.00 0.30 H new ATOM 0 HD13 LEU A 67 2.800 -0.988 -2.066 1.00 0.30 H new ATOM 0 HD21 LEU A 67 3.057 -3.422 -3.898 1.00 0.31 H new ATOM 0 HD22 LEU A 67 1.507 -2.847 -3.239 1.00 0.31 H new ATOM 0 HD23 LEU A 67 1.706 -3.051 -4.996 1.00 0.31 H new ATOM 1074 N HIS A 68 -1.032 -0.283 -6.466 1.00 0.21 N ATOM 1075 CA HIS A 68 -2.423 0.164 -6.718 1.00 0.21 C ATOM 1076 C HIS A 68 -3.281 -0.121 -5.469 1.00 0.20 C ATOM 1077 O HIS A 68 -3.390 -1.274 -5.052 1.00 0.20 O ATOM 1078 CB HIS A 68 -3.057 -0.525 -7.986 1.00 0.22 C ATOM 1079 CG HIS A 68 -3.490 0.468 -9.020 1.00 0.24 C ATOM 1080 ND1 HIS A 68 -4.751 1.026 -9.046 1.00 0.86 N ATOM 1081 CD2 HIS A 68 -2.821 1.008 -10.067 1.00 0.92 C ATOM 1082 CE1 HIS A 68 -4.839 1.864 -10.065 1.00 0.62 C ATOM 1083 NE2 HIS A 68 -3.681 1.871 -10.698 1.00 0.56 N ATOM 0 H HIS A 68 -0.895 -1.291 -6.534 1.00 0.21 H new ATOM 0 HA HIS A 68 -2.399 1.235 -6.922 1.00 0.21 H new ATOM 0 HB2 HIS A 68 -2.331 -1.209 -8.425 1.00 0.22 H new ATOM 0 HB3 HIS A 68 -3.915 -1.124 -7.680 1.00 0.22 H new ATOM 0 HD2 HIS A 68 -1.801 0.798 -10.352 1.00 0.92 H new ATOM 0 HE1 HIS A 68 -5.710 2.444 -10.333 1.00 0.62 H new ATOM 0 HE2 HIS A 68 -3.461 2.428 -11.523 1.00 0.56 H new ATOM 1092 N SER A 69 -3.854 0.911 -4.841 1.00 0.21 N ATOM 1093 CA SER A 69 -4.708 0.679 -3.645 1.00 0.21 C ATOM 1094 C SER A 69 -6.147 0.495 -4.110 1.00 0.22 C ATOM 1095 O SER A 69 -6.682 1.359 -4.805 1.00 0.24 O ATOM 1096 CB SER A 69 -4.632 1.847 -2.628 1.00 0.23 C ATOM 1097 OG SER A 69 -5.291 1.494 -1.426 1.00 0.26 O ATOM 0 H SER A 69 -3.755 1.887 -5.119 1.00 0.21 H new ATOM 0 HA SER A 69 -4.345 -0.212 -3.133 1.00 0.21 H new ATOM 0 HB2 SER A 69 -3.590 2.091 -2.421 1.00 0.23 H new ATOM 0 HB3 SER A 69 -5.090 2.740 -3.054 1.00 0.23 H new ATOM 0 HG SER A 69 -4.793 0.778 -0.978 1.00 0.26 H new ATOM 1103 N VAL A 70 -6.790 -0.618 -3.738 1.00 0.23 N ATOM 1104 CA VAL A 70 -8.175 -0.841 -4.212 1.00 0.27 C ATOM 1105 C VAL A 70 -9.151 -1.086 -3.066 1.00 0.29 C ATOM 1106 O VAL A 70 -8.775 -1.535 -1.987 1.00 0.27 O ATOM 1107 CB VAL A 70 -8.278 -2.019 -5.240 1.00 0.32 C ATOM 1108 CG1 VAL A 70 -7.177 -1.930 -6.279 1.00 0.89 C ATOM 1109 CG2 VAL A 70 -8.208 -3.367 -4.553 1.00 0.99 C ATOM 0 H VAL A 70 -6.405 -1.349 -3.141 1.00 0.23 H new ATOM 0 HA VAL A 70 -8.454 0.084 -4.716 1.00 0.27 H new ATOM 0 HB VAL A 70 -9.247 -1.927 -5.731 1.00 0.32 H new ATOM 0 HG11 VAL A 70 -7.271 -2.759 -6.981 1.00 0.89 H new ATOM 0 HG12 VAL A 70 -7.261 -0.987 -6.819 1.00 0.89 H new ATOM 0 HG13 VAL A 70 -6.206 -1.980 -5.786 1.00 0.89 H new ATOM 0 HG21 VAL A 70 -8.283 -4.159 -5.298 1.00 0.99 H new ATOM 0 HG22 VAL A 70 -7.260 -3.456 -4.022 1.00 0.99 H new ATOM 0 HG23 VAL A 70 -9.031 -3.457 -3.844 1.00 0.99 H new ATOM 1119 N LEU A 71 -10.416 -0.792 -3.332 1.00 0.36 N ATOM 1120 CA LEU A 71 -11.477 -0.946 -2.304 1.00 0.41 C ATOM 1121 C LEU A 71 -12.163 -2.310 -2.399 1.00 0.48 C ATOM 1122 O LEU A 71 -12.275 -2.894 -3.476 1.00 0.52 O ATOM 1123 CB LEU A 71 -12.535 0.194 -2.375 1.00 0.49 C ATOM 1124 CG LEU A 71 -12.187 1.430 -1.547 1.00 0.55 C ATOM 1125 CD1 LEU A 71 -10.922 2.085 -2.061 1.00 0.91 C ATOM 1126 CD2 LEU A 71 -13.334 2.413 -1.585 1.00 0.86 C ATOM 0 H LEU A 71 -10.746 -0.449 -4.234 1.00 0.36 H new ATOM 0 HA LEU A 71 -10.977 -0.879 -1.338 1.00 0.41 H new ATOM 0 HB2 LEU A 71 -12.661 0.492 -3.416 1.00 0.49 H new ATOM 0 HB3 LEU A 71 -13.495 -0.196 -2.037 1.00 0.49 H new ATOM 0 HG LEU A 71 -12.015 1.119 -0.517 1.00 0.55 H new ATOM 0 HD11 LEU A 71 -10.695 2.963 -1.456 1.00 0.91 H new ATOM 0 HD12 LEU A 71 -10.095 1.378 -1.999 1.00 0.91 H new ATOM 0 HD13 LEU A 71 -11.064 2.387 -3.099 1.00 0.91 H new ATOM 0 HD21 LEU A 71 -13.080 3.292 -0.993 1.00 0.86 H new ATOM 0 HD22 LEU A 71 -13.523 2.712 -2.616 1.00 0.86 H new ATOM 0 HD23 LEU A 71 -14.228 1.945 -1.174 1.00 0.86 H new