USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 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 132:sc= 0.753 USER MOD Set 1.2: A 57 SER OG : rot -81:sc= 0.626 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.138 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -159:sc= 1.28 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 120:sc= 0.995 USER MOD Single : A 1 MET CE :methyl 161:sc= 0 (180deg=-0.254) USER MOD Single : A 1 MET N :NH3+ -146:sc= 2.38 (180deg=1.32) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.056) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 1.16 (180deg=0.303!) USER MOD Single : A 14 THR OG1 : rot -78:sc= 0.0104 USER MOD Single : A 20 SER OG : rot 180:sc= 0.12 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0458 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -131:sc= 1.57 (180deg=0.256) USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= 1 (180deg=0.951) USER MOD Single : A 31 GLN : amide:sc= -0.127 K(o=-0.13,f=-2!) USER MOD Single : A 33 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00207) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 41 GLN : amide:sc= 1.32 K(o=1.3,f=-2.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0212 X(o=-0.021,f=-0.36) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.249 USER MOD Single : A 60 ASN : amide:sc= -0.0298 X(o=-0.03,f=-0.015) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 77:sc= 1.23 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.365 K(o=0.36,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.089 -6.886 -5.259 1.00 9.67 N ATOM 2 CA MET A 1 11.183 -6.610 -3.775 1.00 10.38 C ATOM 3 C MET A 1 9.894 -7.074 -3.072 1.00 9.62 C ATOM 4 O MET A 1 8.737 -6.828 -3.544 1.00 9.62 O ATOM 5 CB MET A 1 11.411 -4.993 -3.542 1.00 13.77 C ATOM 6 CG MET A 1 11.784 -4.540 -2.126 1.00 16.29 C ATOM 7 SD MET A 1 11.855 -2.729 -1.865 1.00 17.17 S ATOM 8 CE MET A 1 10.057 -2.379 -1.792 1.00 16.11 C ATOM 0 H1 MET A 1 12.030 -7.131 -5.627 1.00 9.67 H new ATOM 0 H2 MET A 1 10.436 -7.678 -5.424 1.00 9.67 H new ATOM 0 H3 MET A 1 10.736 -6.039 -5.748 1.00 9.67 H new ATOM 0 HA MET A 1 12.024 -7.159 -3.351 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.195 -4.660 -4.222 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.496 -4.476 -3.833 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.061 -4.961 -1.427 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.756 -4.963 -1.873 1.00 16.29 H new ATOM 0 HE1 MET A 1 9.893 -1.414 -1.312 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.650 -2.356 -2.803 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.558 -3.159 -1.217 1.00 16.11 H new ATOM 20 N GLN A 2 10.040 -7.811 -1.911 1.00 9.27 N ATOM 21 CA GLN A 2 8.846 -8.386 -1.314 1.00 9.07 C ATOM 22 C GLN A 2 8.318 -7.442 -0.236 1.00 8.72 C ATOM 23 O GLN A 2 9.079 -6.822 0.565 1.00 8.22 O ATOM 24 CB GLN A 2 9.245 -9.662 -0.652 1.00 14.46 C ATOM 25 CG GLN A 2 8.048 -10.436 -0.019 1.00 17.01 C ATOM 26 CD GLN A 2 8.403 -11.864 0.286 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.677 -12.236 1.465 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.472 -12.677 -0.771 1.00 19.49 N ATOM 0 H GLN A 2 10.918 -7.993 -1.425 1.00 9.27 H new ATOM 0 HA GLN A 2 8.082 -8.549 -2.074 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.736 -10.304 -1.384 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.978 -9.445 0.125 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.736 -9.936 0.898 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.198 -10.411 -0.701 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.240 -12.326 -1.700 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.756 -13.649 -0.649 1.00 19.49 H new ATOM 37 N ILE A 3 6.995 -7.337 -0.095 1.00 5.87 N ATOM 38 CA ILE A 3 6.357 -6.594 1.008 1.00 5.07 C ATOM 39 C ILE A 3 5.114 -7.288 1.472 1.00 4.01 C ATOM 40 O ILE A 3 4.677 -8.190 0.764 1.00 4.61 O ATOM 41 CB ILE A 3 6.049 -5.141 0.649 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.510 -4.959 -0.805 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.353 -4.332 0.798 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.096 -3.547 -1.174 1.00 10.83 C ATOM 0 H ILE A 3 6.330 -7.763 -0.740 1.00 5.87 H new ATOM 0 HA ILE A 3 7.082 -6.574 1.822 1.00 5.07 H new ATOM 0 HB ILE A 3 5.263 -4.794 1.320 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.280 -5.288 -1.503 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.653 -5.618 -0.942 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.164 -3.288 0.548 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.708 -4.400 1.826 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.110 -4.735 0.125 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.737 -3.530 -2.203 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.300 -3.215 -0.507 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.952 -2.880 -1.077 1.00 10.83 H new ATOM 56 N PHE A 4 4.418 -6.831 2.532 1.00 4.55 N ATOM 57 CA PHE A 4 3.296 -7.526 3.157 1.00 4.68 C ATOM 58 C PHE A 4 2.160 -6.511 3.408 1.00 5.30 C ATOM 59 O PHE A 4 2.518 -5.482 4.033 1.00 5.58 O ATOM 60 CB PHE A 4 3.736 -8.199 4.537 1.00 4.83 C ATOM 61 CG PHE A 4 4.882 -9.169 4.357 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.619 -10.432 3.810 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.151 -8.858 4.749 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.639 -11.328 3.636 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.157 -9.775 4.680 1.00 10.61 C ATOM 66 CZ PHE A 4 6.917 -11.004 4.048 1.00 8.90 C ATOM 0 H PHE A 4 4.634 -5.942 2.983 1.00 4.55 H new ATOM 0 HA PHE A 4 2.953 -8.318 2.491 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.028 -7.421 5.242 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.884 -8.722 4.973 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.612 -10.698 3.526 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.363 -7.866 5.121 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.445 -12.286 3.177 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.125 -9.558 5.106 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.730 -11.696 3.884 1.00 8.90 H new ATOM 76 N VAL A 5 0.933 -6.751 2.995 1.00 4.44 N ATOM 77 CA VAL A 5 -0.090 -5.823 3.205 1.00 3.87 C ATOM 78 C VAL A 5 -1.122 -6.479 4.059 1.00 4.93 C ATOM 79 O VAL A 5 -1.668 -7.530 3.768 1.00 6.84 O ATOM 80 CB VAL A 5 -0.693 -5.328 1.910 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.784 -4.249 2.174 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.393 -4.725 1.116 1.00 9.13 C ATOM 0 H VAL A 5 0.646 -7.600 2.509 1.00 4.44 H new ATOM 0 HA VAL A 5 0.317 -4.941 3.698 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.161 -6.161 1.386 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.200 -3.912 1.224 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.578 -4.677 2.786 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.339 -3.402 2.696 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.008 -4.356 0.172 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.833 -3.897 1.671 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.158 -5.475 0.917 1.00 9.13 H new ATOM 92 N LYS A 6 -1.483 -5.754 5.124 1.00 6.04 N ATOM 93 CA LYS A 6 -2.469 -6.147 6.103 1.00 6.12 C ATOM 94 C LYS A 6 -3.818 -5.502 5.942 1.00 6.57 C ATOM 95 O LYS A 6 -3.992 -4.307 5.867 1.00 5.76 O ATOM 96 CB LYS A 6 -1.918 -5.698 7.475 1.00 7.45 C ATOM 97 CG LYS A 6 -0.485 -6.164 7.878 1.00 11.12 C ATOM 98 CD LYS A 6 -0.363 -7.687 8.076 1.00 14.54 C ATOM 99 CE LYS A 6 -0.822 -8.186 9.485 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.488 -9.590 9.614 1.00 20.55 N ATOM 0 H LYS A 6 -1.072 -4.842 5.324 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.623 -7.220 5.992 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.934 -4.608 7.501 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.610 -6.045 8.242 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.220 -5.849 7.109 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.195 -5.662 8.801 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.957 -8.191 7.313 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.675 -7.981 7.918 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.332 -7.608 10.268 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.895 -8.041 9.606 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.077 -10.020 10.355 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.662 -10.073 8.710 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.515 -9.686 9.870 1.00 20.55 H new ATOM 114 N THR A 7 -4.904 -6.349 5.867 1.00 7.41 N ATOM 115 CA THR A 7 -6.202 -5.834 5.604 1.00 7.48 C ATOM 116 C THR A 7 -6.866 -5.331 6.917 1.00 8.75 C ATOM 117 O THR A 7 -6.333 -5.420 8.013 1.00 8.58 O ATOM 118 CB THR A 7 -7.152 -6.731 4.663 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.638 -7.897 5.307 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.412 -7.363 3.393 1.00 9.17 C ATOM 0 H THR A 7 -4.858 -7.361 5.989 1.00 7.41 H new ATOM 0 HA THR A 7 -6.052 -4.969 4.958 1.00 7.48 H new ATOM 0 HB THR A 7 -7.926 -6.011 4.396 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.209 -8.399 4.688 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.123 -7.952 2.813 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.010 -6.563 2.771 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.598 -8.005 3.729 1.00 9.17 H new ATOM 128 N LEU A 8 -8.097 -4.698 6.846 1.00 9.84 N ATOM 129 CA LEU A 8 -9.060 -4.478 7.887 1.00 14.15 C ATOM 130 C LEU A 8 -9.736 -5.637 8.520 1.00 17.37 C ATOM 131 O LEU A 8 -10.095 -5.530 9.685 1.00 17.01 O ATOM 132 CB LEU A 8 -10.248 -3.575 7.432 1.00 16.63 C ATOM 133 CG LEU A 8 -10.058 -2.147 6.850 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.412 -1.467 6.726 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.307 -1.325 7.848 1.00 18.59 C ATOM 0 H LEU A 8 -8.424 -4.312 5.960 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.383 -4.037 8.619 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.797 -4.143 6.681 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.904 -3.471 8.296 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.548 -2.225 5.890 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.280 -0.465 6.318 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -12.052 -2.048 6.062 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.877 -1.400 7.710 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.164 -0.318 7.456 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.873 -1.275 8.778 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.336 -1.782 8.038 1.00 18.59 H new ATOM 147 N THR A 9 -9.778 -6.797 7.841 1.00 18.33 N ATOM 148 CA THR A 9 -10.213 -8.075 8.411 1.00 19.24 C ATOM 149 C THR A 9 -9.100 -9.032 8.723 1.00 19.48 C ATOM 150 O THR A 9 -9.313 -10.218 9.025 1.00 23.14 O ATOM 151 CB THR A 9 -11.340 -8.845 7.639 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.024 -9.050 6.317 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.630 -7.945 7.675 1.00 19.70 C ATOM 0 H THR A 9 -9.504 -6.869 6.861 1.00 18.33 H new ATOM 0 HA THR A 9 -10.655 -7.720 9.342 1.00 19.24 H new ATOM 0 HB THR A 9 -11.477 -9.817 8.114 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.754 -9.534 5.877 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.440 -8.448 7.146 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.925 -7.773 8.710 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.421 -6.990 7.194 1.00 19.70 H new ATOM 161 N GLY A 10 -7.859 -8.526 8.716 1.00 19.43 N ATOM 162 CA GLY A 10 -6.733 -9.254 9.197 1.00 18.74 C ATOM 163 C GLY A 10 -6.070 -10.230 8.198 1.00 17.62 C ATOM 164 O GLY A 10 -5.293 -11.065 8.614 1.00 19.74 O ATOM 0 H GLY A 10 -7.633 -7.594 8.370 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.980 -8.539 9.528 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.042 -9.821 10.075 1.00 18.74 H new ATOM 168 N LYS A 11 -6.410 -10.206 6.911 1.00 13.56 N ATOM 169 CA LYS A 11 -5.750 -10.947 5.888 1.00 11.91 C ATOM 170 C LYS A 11 -4.438 -10.292 5.587 1.00 10.18 C ATOM 171 O LYS A 11 -4.357 -9.075 5.474 1.00 9.10 O ATOM 172 CB LYS A 11 -6.566 -10.941 4.543 1.00 13.43 C ATOM 173 CG LYS A 11 -6.026 -11.925 3.521 1.00 16.69 C ATOM 174 CD LYS A 11 -7.010 -12.032 2.287 1.00 17.92 C ATOM 175 CE LYS A 11 -6.518 -12.778 1.070 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.430 -12.380 -0.052 1.00 21.93 N ATOM 0 H LYS A 11 -7.184 -9.643 6.560 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.638 -11.970 6.248 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.608 -11.180 4.755 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.549 -9.937 4.118 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.041 -11.604 3.182 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.901 -12.905 3.981 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.927 -12.512 2.628 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.275 -11.021 1.978 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.484 -12.518 0.844 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.547 -13.855 1.234 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.018 -12.682 -0.958 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.357 -12.834 0.076 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.548 -11.347 -0.053 1.00 21.93 H new ATOM 190 N THR A 12 -3.394 -11.098 5.401 1.00 9.63 N ATOM 191 CA THR A 12 -2.024 -10.698 5.106 1.00 9.85 C ATOM 192 C THR A 12 -1.591 -11.127 3.719 1.00 11.66 C ATOM 193 O THR A 12 -1.286 -12.335 3.494 1.00 12.33 O ATOM 194 CB THR A 12 -1.000 -11.296 6.136 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.286 -10.798 7.398 1.00 10.91 O ATOM 196 CG2 THR A 12 0.377 -10.753 5.857 1.00 9.63 C ATOM 0 H THR A 12 -3.491 -12.112 5.456 1.00 9.63 H new ATOM 0 HA THR A 12 -2.021 -9.610 5.172 1.00 9.85 H new ATOM 0 HB THR A 12 -1.055 -12.382 6.068 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.496 -11.540 8.003 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.085 -11.170 6.574 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.679 -11.028 4.847 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.365 -9.667 5.949 1.00 9.63 H new ATOM 204 N ILE A 13 -1.504 -10.137 2.729 1.00 10.42 N ATOM 205 CA ILE A 13 -1.264 -10.423 1.376 1.00 11.84 C ATOM 206 C ILE A 13 0.199 -10.061 1.044 1.00 10.55 C ATOM 207 O ILE A 13 0.677 -8.979 1.398 1.00 11.92 O ATOM 208 CB ILE A 13 -2.159 -9.798 0.327 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.233 -8.310 0.338 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.591 -10.419 0.547 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.174 -7.693 -0.701 1.00 16.46 C ATOM 0 H ILE A 13 -1.609 -9.142 2.925 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.496 -11.486 1.306 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.732 -10.021 -0.651 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.550 -7.986 1.329 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.231 -7.912 0.178 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.284 -10.004 -0.185 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.541 -11.501 0.426 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.940 -10.182 1.552 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.155 -6.607 -0.609 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.849 -7.979 -1.701 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.189 -8.054 -0.533 1.00 16.46 H new ATOM 223 N THR A 14 0.935 -10.862 0.290 1.00 9.39 N ATOM 224 CA THR A 14 2.374 -10.713 0.036 1.00 9.63 C ATOM 225 C THR A 14 2.464 -10.309 -1.449 1.00 11.20 C ATOM 226 O THR A 14 2.006 -10.971 -2.358 1.00 11.63 O ATOM 227 CB THR A 14 3.114 -12.049 0.211 1.00 10.38 C ATOM 228 OG1 THR A 14 2.795 -12.590 1.477 1.00 16.30 O ATOM 229 CG2 THR A 14 4.641 -11.870 0.167 1.00 11.66 C ATOM 0 H THR A 14 0.536 -11.671 -0.186 1.00 9.39 H new ATOM 0 HA THR A 14 2.821 -9.994 0.723 1.00 9.63 H new ATOM 0 HB THR A 14 2.805 -12.702 -0.605 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.307 -12.124 2.170 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.125 -12.838 0.295 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.930 -11.444 -0.794 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.952 -11.201 0.969 1.00 11.66 H new ATOM 237 N LEU A 15 3.178 -9.129 -1.636 1.00 8.29 N ATOM 238 CA LEU A 15 3.331 -8.462 -2.882 1.00 9.03 C ATOM 239 C LEU A 15 4.702 -8.463 -3.426 1.00 8.59 C ATOM 240 O LEU A 15 5.687 -8.454 -2.686 1.00 7.79 O ATOM 241 CB LEU A 15 2.810 -7.010 -2.901 1.00 11.08 C ATOM 242 CG LEU A 15 1.375 -6.777 -2.533 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.107 -5.268 -2.628 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.442 -7.656 -3.399 1.00 15.27 C ATOM 0 H LEU A 15 3.652 -8.651 -0.869 1.00 8.29 H new ATOM 0 HA LEU A 15 2.701 -9.075 -3.526 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.429 -6.423 -2.223 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.968 -6.611 -3.903 1.00 11.08 H new ATOM 0 HG LEU A 15 1.163 -7.083 -1.509 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.069 -5.066 -2.366 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.765 -4.738 -1.940 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.297 -4.928 -3.646 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.595 -7.473 -3.117 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.582 -7.408 -4.451 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.681 -8.707 -3.239 1.00 15.27 H new ATOM 256 N GLU A 16 4.865 -8.393 -4.761 1.00 11.04 N ATOM 257 CA GLU A 16 6.088 -8.317 -5.506 1.00 11.50 C ATOM 258 C GLU A 16 6.073 -6.981 -6.215 1.00 10.13 C ATOM 259 O GLU A 16 5.245 -6.709 -7.037 1.00 9.83 O ATOM 260 CB GLU A 16 6.183 -9.388 -6.653 1.00 17.22 C ATOM 261 CG GLU A 16 7.557 -9.411 -7.415 1.00 23.33 C ATOM 262 CD GLU A 16 8.754 -9.391 -6.509 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.835 -10.206 -5.579 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.707 -8.552 -6.747 1.00 28.86 O ATOM 0 H GLU A 16 4.055 -8.389 -5.381 1.00 11.04 H new ATOM 0 HA GLU A 16 6.912 -8.470 -4.809 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.003 -10.375 -6.227 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.386 -9.201 -7.373 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.601 -10.304 -8.039 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.605 -8.552 -8.084 1.00 23.33 H new ATOM 271 N VAL A 17 6.994 -6.087 -5.883 1.00 8.99 N ATOM 272 CA VAL A 17 7.028 -4.749 -6.376 1.00 8.85 C ATOM 273 C VAL A 17 8.469 -4.375 -6.564 1.00 8.04 C ATOM 274 O VAL A 17 9.360 -5.103 -6.199 1.00 8.99 O ATOM 275 CB VAL A 17 6.495 -3.791 -5.326 1.00 9.78 C ATOM 276 CG1 VAL A 17 4.995 -4.144 -5.133 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.212 -3.902 -4.000 1.00 10.54 C ATOM 0 H VAL A 17 7.757 -6.297 -5.240 1.00 8.99 H new ATOM 0 HA VAL A 17 6.440 -4.691 -7.292 1.00 8.85 H new ATOM 0 HB VAL A 17 6.649 -2.767 -5.666 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.559 -3.482 -4.385 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.467 -4.020 -6.079 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.904 -5.178 -4.800 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.783 -3.191 -3.294 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.100 -4.913 -3.609 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.270 -3.682 -4.139 1.00 10.54 H new ATOM 287 N GLU A 18 8.756 -3.231 -7.243 1.00 7.29 N ATOM 288 CA GLU A 18 10.077 -2.650 -7.488 1.00 7.08 C ATOM 289 C GLU A 18 10.185 -1.383 -6.644 1.00 6.45 C ATOM 290 O GLU A 18 9.185 -0.764 -6.212 1.00 5.28 O ATOM 291 CB GLU A 18 10.243 -2.242 -9.008 1.00 10.28 C ATOM 292 CG GLU A 18 10.432 -3.459 -9.991 1.00 12.65 C ATOM 293 CD GLU A 18 11.677 -4.237 -9.778 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.779 -3.883 -10.350 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.658 -5.221 -8.997 1.00 14.33 O ATOM 0 H GLU A 18 8.014 -2.665 -7.654 1.00 7.29 H new ATOM 0 HA GLU A 18 10.845 -3.380 -7.234 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.366 -1.674 -9.317 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.102 -1.578 -9.102 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.578 -4.129 -9.887 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.423 -3.087 -11.015 1.00 12.65 H new ATOM 302 N PRO A 19 11.394 -0.894 -6.386 1.00 7.24 N ATOM 303 CA PRO A 19 11.481 0.245 -5.459 1.00 7.07 C ATOM 304 C PRO A 19 11.090 1.563 -6.047 1.00 6.65 C ATOM 305 O PRO A 19 10.782 2.493 -5.326 1.00 6.37 O ATOM 306 CB PRO A 19 13.035 0.373 -5.228 1.00 7.61 C ATOM 307 CG PRO A 19 13.707 -0.449 -6.335 1.00 8.16 C ATOM 308 CD PRO A 19 12.701 -1.528 -6.596 1.00 7.49 C ATOM 0 HA PRO A 19 10.832 0.061 -4.603 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.350 1.416 -5.273 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.313 -0.002 -4.243 1.00 7.61 H new ATOM 0 HG2 PRO A 19 13.899 0.150 -7.225 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.665 -0.857 -6.012 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.793 -1.915 -7.611 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.843 -2.371 -5.920 1.00 7.49 H new ATOM 316 N SER A 20 11.159 1.671 -7.439 1.00 6.80 N ATOM 317 CA SER A 20 10.692 2.820 -8.175 1.00 6.28 C ATOM 318 C SER A 20 9.195 2.887 -8.281 1.00 8.45 C ATOM 319 O SER A 20 8.672 3.886 -8.788 1.00 7.26 O ATOM 320 CB SER A 20 11.156 2.670 -9.595 1.00 8.57 C ATOM 321 OG SER A 20 11.165 1.280 -10.023 1.00 11.13 O ATOM 0 H SER A 20 11.547 0.939 -8.033 1.00 6.80 H new ATOM 0 HA SER A 20 11.068 3.700 -7.652 1.00 6.28 H new ATOM 0 HB2 SER A 20 10.505 3.247 -10.252 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.159 3.086 -9.694 1.00 8.57 H new ATOM 0 HG SER A 20 11.471 1.226 -10.952 1.00 11.13 H new ATOM 327 N ASP A 21 8.448 1.812 -7.910 1.00 7.50 N ATOM 328 CA ASP A 21 7.037 1.733 -7.914 1.00 7.70 C ATOM 329 C ASP A 21 6.439 2.728 -6.949 1.00 7.08 C ATOM 330 O ASP A 21 6.930 2.826 -5.804 1.00 8.11 O ATOM 331 CB ASP A 21 6.407 0.337 -7.550 1.00 11.00 C ATOM 332 CG ASP A 21 6.699 -0.761 -8.544 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.079 -0.459 -9.710 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.470 -1.941 -8.137 1.00 18.03 O ATOM 0 H ASP A 21 8.881 0.947 -7.588 1.00 7.50 H new ATOM 0 HA ASP A 21 6.796 1.938 -8.957 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.776 0.031 -6.571 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.327 0.452 -7.462 1.00 11.00 H new ATOM 339 N THR A 22 5.399 3.500 -7.384 1.00 5.37 N ATOM 340 CA THR A 22 4.715 4.478 -6.549 1.00 6.01 C ATOM 341 C THR A 22 3.661 3.776 -5.662 1.00 8.01 C ATOM 342 O THR A 22 3.334 2.622 -5.799 1.00 8.11 O ATOM 343 CB THR A 22 3.994 5.544 -7.333 1.00 8.92 C ATOM 344 OG1 THR A 22 3.068 4.901 -8.246 1.00 10.22 O ATOM 345 CG2 THR A 22 4.908 6.405 -8.154 1.00 9.65 C ATOM 0 H THR A 22 5.026 3.444 -8.332 1.00 5.37 H new ATOM 0 HA THR A 22 5.499 4.953 -5.959 1.00 6.01 H new ATOM 0 HB THR A 22 3.495 6.184 -6.605 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.590 5.584 -8.762 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.321 7.150 -8.691 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.620 6.907 -7.499 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.448 5.784 -8.869 1.00 9.65 H new ATOM 353 N ILE A 23 3.133 4.510 -4.657 1.00 8.32 N ATOM 354 CA ILE A 23 2.241 3.994 -3.672 1.00 9.92 C ATOM 355 C ILE A 23 0.904 3.649 -4.370 1.00 10.01 C ATOM 356 O ILE A 23 0.350 2.635 -4.136 1.00 8.71 O ATOM 357 CB ILE A 23 2.016 4.892 -2.469 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.335 5.128 -1.729 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.004 4.282 -1.451 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.201 3.871 -1.488 1.00 12.30 C ATOM 0 H ILE A 23 3.340 5.501 -4.532 1.00 8.32 H new ATOM 0 HA ILE A 23 2.711 3.107 -3.247 1.00 9.92 H new ATOM 0 HB ILE A 23 1.609 5.826 -2.856 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.924 5.850 -2.295 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.113 5.584 -0.764 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.879 4.964 -0.610 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.042 4.130 -1.941 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.383 3.326 -1.090 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.111 4.152 -0.957 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.640 3.152 -0.891 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.464 3.421 -2.445 1.00 12.30 H new ATOM 372 N GLU A 24 0.425 4.471 -5.313 1.00 9.54 N ATOM 373 CA GLU A 24 -0.610 4.255 -6.314 1.00 11.81 C ATOM 374 C GLU A 24 -0.487 2.999 -7.026 1.00 11.14 C ATOM 375 O GLU A 24 -1.423 2.198 -7.111 1.00 10.62 O ATOM 376 CB GLU A 24 -0.687 5.504 -7.250 1.00 19.24 C ATOM 377 CG GLU A 24 -1.564 5.396 -8.535 1.00 27.76 C ATOM 378 CD GLU A 24 -1.557 6.742 -9.307 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.213 7.683 -8.827 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.933 6.835 -10.382 1.00 36.51 O ATOM 0 H GLU A 24 0.804 5.414 -5.396 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.565 4.152 -5.799 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -1.058 6.342 -6.660 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.328 5.755 -7.557 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.186 4.600 -9.176 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.586 5.129 -8.265 1.00 27.76 H new ATOM 387 N ASN A 25 0.737 2.762 -7.563 1.00 9.43 N ATOM 388 CA ASN A 25 1.077 1.573 -8.303 1.00 10.96 C ATOM 389 C ASN A 25 1.050 0.243 -7.566 1.00 9.68 C ATOM 390 O ASN A 25 0.633 -0.755 -8.141 1.00 9.33 O ATOM 391 CB ASN A 25 2.548 1.705 -9.017 1.00 16.78 C ATOM 392 CG ASN A 25 2.935 0.618 -10.053 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.578 -0.416 -9.702 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.681 0.914 -11.353 1.00 24.70 N ATOM 0 H ASN A 25 1.512 3.419 -7.478 1.00 9.43 H new ATOM 0 HA ASN A 25 0.257 1.534 -9.020 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.597 2.675 -9.511 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.305 1.708 -8.233 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.012 0.293 -12.091 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.159 1.757 -11.591 1.00 24.70 H new ATOM 401 N VAL A 26 1.473 0.249 -6.270 1.00 6.52 N ATOM 402 CA VAL A 26 1.354 -0.820 -5.307 1.00 5.53 C ATOM 403 C VAL A 26 -0.135 -1.059 -4.947 1.00 4.42 C ATOM 404 O VAL A 26 -0.618 -2.186 -4.849 1.00 3.40 O ATOM 405 CB VAL A 26 2.123 -0.399 -4.031 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.033 -1.429 -2.848 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.609 -0.349 -4.386 1.00 8.12 C ATOM 0 H VAL A 26 1.933 1.067 -5.871 1.00 6.52 H new ATOM 0 HA VAL A 26 1.763 -1.740 -5.724 1.00 5.53 H new ATOM 0 HB VAL A 26 1.682 0.545 -3.711 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.600 -1.054 -1.996 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.990 -1.562 -2.560 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.447 -2.386 -3.166 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.183 -0.055 -3.508 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.936 -1.333 -4.721 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.768 0.377 -5.183 1.00 8.12 H new ATOM 417 N LYS A 27 -0.907 0.015 -4.648 1.00 2.64 N ATOM 418 CA LYS A 27 -2.362 -0.144 -4.433 1.00 4.14 C ATOM 419 C LYS A 27 -3.099 -0.621 -5.726 1.00 5.58 C ATOM 420 O LYS A 27 -4.071 -1.309 -5.651 1.00 4.11 O ATOM 421 CB LYS A 27 -2.994 1.140 -3.900 1.00 3.97 C ATOM 422 CG LYS A 27 -2.461 1.530 -2.527 1.00 7.45 C ATOM 423 CD LYS A 27 -3.238 2.709 -1.998 1.00 9.02 C ATOM 424 CE LYS A 27 -3.065 4.008 -2.794 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.224 4.942 -2.791 1.00 15.47 N ATOM 0 H LYS A 27 -0.559 0.969 -4.553 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.481 -0.922 -3.679 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.806 1.952 -4.603 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.075 1.012 -3.843 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.546 0.688 -1.840 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.402 1.780 -2.595 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.296 2.449 -1.981 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.937 2.890 -0.966 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.198 4.538 -2.400 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.838 3.748 -3.828 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.436 5.235 -3.766 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.054 4.464 -2.384 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.993 5.780 -2.220 1.00 15.47 H new ATOM 439 N ALA A 28 -2.653 -0.329 -6.940 1.00 6.61 N ATOM 440 CA ALA A 28 -3.226 -0.908 -8.141 1.00 7.74 C ATOM 441 C ALA A 28 -3.042 -2.399 -8.215 1.00 9.17 C ATOM 442 O ALA A 28 -3.954 -3.144 -8.608 1.00 11.45 O ATOM 443 CB ALA A 28 -2.648 -0.158 -9.403 1.00 7.68 C ATOM 0 H ALA A 28 -1.883 0.317 -7.117 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.306 -0.765 -8.115 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.075 -0.588 -10.309 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.906 0.900 -9.347 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.564 -0.266 -9.426 1.00 7.68 H new ATOM 449 N LYS A 29 -1.850 -2.805 -7.839 1.00 8.96 N ATOM 450 CA LYS A 29 -1.461 -4.200 -7.604 1.00 7.90 C ATOM 451 C LYS A 29 -2.321 -4.907 -6.551 1.00 6.92 C ATOM 452 O LYS A 29 -2.740 -6.073 -6.664 1.00 6.87 O ATOM 453 CB LYS A 29 0.127 -4.236 -7.414 1.00 10.28 C ATOM 454 CG LYS A 29 0.665 -5.627 -7.197 1.00 14.94 C ATOM 455 CD LYS A 29 2.181 -5.762 -7.366 1.00 19.69 C ATOM 456 CE LYS A 29 2.662 -5.750 -8.805 1.00 22.63 C ATOM 457 NZ LYS A 29 4.003 -5.148 -9.031 1.00 24.98 N ATOM 0 H LYS A 29 -1.083 -2.152 -7.678 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.684 -4.825 -8.469 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.602 -3.802 -8.294 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.399 -3.611 -6.564 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.395 -5.953 -6.193 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.174 -6.305 -7.895 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.667 -4.948 -6.828 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.504 -6.691 -6.897 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.678 -6.776 -9.172 1.00 22.63 H new ATOM 0 HE3 LYS A 29 1.934 -5.207 -9.408 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.302 -5.325 -10.011 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.956 -4.123 -8.863 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.690 -5.575 -8.377 1.00 24.98 H new ATOM 471 N ILE A 30 -2.675 -4.176 -5.441 1.00 4.57 N ATOM 472 CA ILE A 30 -3.694 -4.606 -4.528 1.00 5.58 C ATOM 473 C ILE A 30 -5.080 -4.698 -5.162 1.00 7.26 C ATOM 474 O ILE A 30 -5.866 -5.581 -4.846 1.00 9.46 O ATOM 475 CB ILE A 30 -3.699 -3.698 -3.247 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.394 -3.739 -2.431 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.888 -4.113 -2.445 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.346 -2.769 -1.235 1.00 2.00 C ATOM 0 H ILE A 30 -2.243 -3.286 -5.191 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.444 -5.625 -4.234 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.763 -2.651 -3.545 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.244 -4.754 -2.063 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.560 -3.515 -3.096 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.942 -3.512 -1.537 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.794 -3.965 -3.033 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.797 -5.166 -2.178 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.389 -2.870 -0.722 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.460 -1.745 -1.592 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.155 -3.004 -0.543 1.00 2.00 H new ATOM 490 N GLN A 31 -5.492 -3.818 -6.090 1.00 7.06 N ATOM 491 CA GLN A 31 -6.744 -3.992 -6.861 1.00 8.67 C ATOM 492 C GLN A 31 -6.667 -5.137 -7.851 1.00 10.90 C ATOM 493 O GLN A 31 -7.636 -5.861 -8.032 1.00 9.63 O ATOM 494 CB GLN A 31 -7.160 -2.712 -7.635 1.00 9.12 C ATOM 495 CG GLN A 31 -8.548 -2.775 -8.368 1.00 10.76 C ATOM 496 CD GLN A 31 -8.695 -1.688 -9.445 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.717 -1.047 -9.861 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.980 -1.584 -9.951 1.00 14.76 N ATOM 0 H GLN A 31 -4.975 -2.972 -6.329 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.497 -4.215 -6.105 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.178 -1.877 -6.935 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.390 -2.491 -8.374 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.668 -3.756 -8.828 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.348 -2.666 -7.635 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.732 -2.147 -9.553 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.175 -0.945 -10.721 1.00 14.76 H new ATOM 507 N ASP A 32 -5.527 -5.353 -8.495 1.00 10.93 N ATOM 508 CA ASP A 32 -5.297 -6.516 -9.330 1.00 14.01 C ATOM 509 C ASP A 32 -5.444 -7.825 -8.620 1.00 14.04 C ATOM 510 O ASP A 32 -6.090 -8.728 -9.119 1.00 13.39 O ATOM 511 CB ASP A 32 -3.854 -6.476 -9.962 1.00 18.01 C ATOM 512 CG ASP A 32 -3.685 -7.232 -11.256 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.467 -7.052 -12.228 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.755 -8.063 -11.327 1.00 25.17 O ATOM 0 H ASP A 32 -4.731 -4.717 -8.449 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.072 -6.460 -10.094 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.581 -5.435 -10.133 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.148 -6.875 -9.234 1.00 18.01 H new ATOM 519 N LYS A 33 -4.900 -7.917 -7.392 1.00 14.22 N ATOM 520 CA LYS A 33 -5.009 -9.046 -6.577 1.00 14.00 C ATOM 521 C LYS A 33 -6.338 -9.211 -5.834 1.00 12.37 C ATOM 522 O LYS A 33 -6.995 -10.234 -5.883 1.00 12.17 O ATOM 523 CB LYS A 33 -3.881 -9.204 -5.540 1.00 18.62 C ATOM 524 CG LYS A 33 -2.516 -9.479 -6.212 1.00 24.00 C ATOM 525 CD LYS A 33 -1.606 -10.242 -5.186 1.00 27.61 C ATOM 526 CE LYS A 33 -0.198 -10.620 -5.540 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.164 -11.313 -6.811 1.00 30.06 N ATOM 0 H LYS A 33 -4.364 -7.161 -6.966 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.934 -9.830 -7.331 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.813 -8.299 -4.937 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.123 -10.022 -4.862 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.651 -10.074 -7.116 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.046 -8.543 -6.514 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.556 -9.630 -4.285 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.127 -11.161 -4.918 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.423 -9.726 -5.590 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.221 -11.256 -4.761 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.816 -11.583 -7.033 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.754 -12.167 -6.756 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.529 -10.687 -7.557 1.00 30.06 H new ATOM 541 N GLU A 34 -6.781 -8.126 -5.132 1.00 10.11 N ATOM 542 CA GLU A 34 -7.978 -8.231 -4.249 1.00 10.07 C ATOM 543 C GLU A 34 -9.302 -7.577 -4.752 1.00 9.32 C ATOM 544 O GLU A 34 -10.278 -7.653 -4.006 1.00 11.61 O ATOM 545 CB GLU A 34 -7.634 -7.662 -2.826 1.00 14.77 C ATOM 546 CG GLU A 34 -6.449 -8.380 -2.229 1.00 18.75 C ATOM 547 CD GLU A 34 -6.718 -9.713 -1.645 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.373 -9.764 -0.551 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.291 -10.770 -2.248 1.00 25.19 O ATOM 0 H GLU A 34 -6.346 -7.204 -5.158 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.195 -9.299 -4.238 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.419 -6.596 -2.899 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.497 -7.769 -2.169 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.691 -8.492 -3.004 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.020 -7.746 -1.453 1.00 18.75 H new ATOM 556 N GLY A 35 -9.362 -6.941 -5.928 1.00 7.22 N ATOM 557 CA GLY A 35 -10.519 -6.229 -6.490 1.00 6.29 C ATOM 558 C GLY A 35 -10.987 -4.970 -5.845 1.00 6.93 C ATOM 559 O GLY A 35 -12.089 -4.480 -6.117 1.00 7.41 O ATOM 0 H GLY A 35 -8.556 -6.907 -6.552 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.287 -5.997 -7.530 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.359 -6.924 -6.498 1.00 6.29 H new ATOM 563 N ILE A 36 -10.170 -4.297 -4.984 1.00 5.86 N ATOM 564 CA ILE A 36 -10.644 -3.110 -4.328 1.00 6.07 C ATOM 565 C ILE A 36 -10.052 -1.824 -4.921 1.00 6.36 C ATOM 566 O ILE A 36 -8.867 -1.627 -4.717 1.00 6.18 O ATOM 567 CB ILE A 36 -10.246 -3.162 -2.860 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.851 -4.428 -2.127 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.825 -1.917 -2.155 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.315 -4.609 -0.696 1.00 9.49 C ATOM 0 H ILE A 36 -9.215 -4.570 -4.753 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.725 -3.085 -4.463 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.158 -3.206 -2.812 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.937 -4.337 -2.093 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.624 -5.321 -2.709 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.551 -1.936 -1.100 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.423 -1.016 -2.619 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.911 -1.919 -2.247 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.767 -5.493 -0.247 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.232 -4.731 -0.726 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.565 -3.731 -0.100 1.00 9.49 H new ATOM 582 N PRO A 37 -10.714 -0.917 -5.647 1.00 8.65 N ATOM 583 CA PRO A 37 -10.238 0.421 -6.174 1.00 9.18 C ATOM 584 C PRO A 37 -9.070 1.115 -5.492 1.00 9.85 C ATOM 585 O PRO A 37 -9.153 1.337 -4.302 1.00 8.51 O ATOM 586 CB PRO A 37 -11.522 1.279 -6.221 1.00 11.42 C ATOM 587 CG PRO A 37 -12.589 0.221 -6.559 1.00 9.27 C ATOM 588 CD PRO A 37 -12.201 -1.080 -5.829 1.00 8.33 C ATOM 0 HA PRO A 37 -9.762 0.259 -7.141 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.721 1.772 -5.269 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.465 2.060 -6.979 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.576 0.558 -6.243 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.638 0.056 -7.635 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.719 -1.180 -4.875 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.444 -1.964 -6.418 1.00 8.33 H new ATOM 596 N PRO A 38 -7.974 1.552 -6.200 1.00 8.71 N ATOM 597 CA PRO A 38 -6.814 2.151 -5.511 1.00 9.08 C ATOM 598 C PRO A 38 -7.119 3.400 -4.890 1.00 9.28 C ATOM 599 O PRO A 38 -6.404 3.860 -3.998 1.00 6.50 O ATOM 600 CB PRO A 38 -5.805 2.277 -6.670 1.00 10.31 C ATOM 601 CG PRO A 38 -6.667 2.586 -7.915 1.00 10.81 C ATOM 602 CD PRO A 38 -7.873 1.659 -7.638 1.00 12.00 C ATOM 0 HA PRO A 38 -6.445 1.561 -4.672 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.084 3.072 -6.481 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.237 1.356 -6.801 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.953 3.636 -7.975 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.157 2.341 -8.847 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.788 2.072 -8.063 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.724 0.679 -8.092 1.00 12.00 H new ATOM 610 N ASP A 39 -8.174 4.095 -5.323 1.00 11.20 N ATOM 611 CA ASP A 39 -8.665 5.368 -4.835 1.00 14.96 C ATOM 612 C ASP A 39 -9.647 5.214 -3.758 1.00 13.99 C ATOM 613 O ASP A 39 -10.274 6.101 -3.214 1.00 13.75 O ATOM 614 CB ASP A 39 -9.299 6.119 -6.019 1.00 24.16 C ATOM 615 CG ASP A 39 -8.282 6.325 -7.097 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.240 6.959 -6.808 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.383 5.797 -8.235 1.00 35.55 O ATOM 0 H ASP A 39 -8.749 3.744 -6.089 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.828 5.926 -4.417 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.145 5.553 -6.409 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.687 7.081 -5.685 1.00 24.16 H new ATOM 622 N GLN A 40 -9.920 3.967 -3.370 1.00 11.60 N ATOM 623 CA GLN A 40 -10.717 3.608 -2.227 1.00 10.76 C ATOM 624 C GLN A 40 -9.805 2.887 -1.242 1.00 8.01 C ATOM 625 O GLN A 40 -10.255 2.325 -0.258 1.00 8.96 O ATOM 626 CB GLN A 40 -11.855 2.651 -2.676 1.00 11.14 C ATOM 627 CG GLN A 40 -12.977 2.558 -1.648 1.00 14.85 C ATOM 628 CD GLN A 40 -13.815 1.289 -1.779 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.046 0.461 -0.897 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.450 1.194 -2.963 1.00 18.16 N ATOM 0 H GLN A 40 -9.569 3.154 -3.876 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.159 4.492 -1.767 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.264 2.997 -3.625 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.442 1.657 -2.850 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.547 2.599 -0.647 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.628 3.426 -1.751 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.264 1.876 -3.698 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.117 0.440 -3.125 1.00 18.16 H new ATOM 639 N GLN A 41 -8.461 2.930 -1.427 1.00 6.52 N ATOM 640 CA GLN A 41 -7.432 2.425 -0.556 1.00 3.87 C ATOM 641 C GLN A 41 -6.457 3.496 -0.081 1.00 4.79 C ATOM 642 O GLN A 41 -6.039 4.353 -0.846 1.00 6.34 O ATOM 643 CB GLN A 41 -6.574 1.379 -1.289 1.00 4.20 C ATOM 644 CG GLN A 41 -7.249 0.100 -1.822 1.00 3.20 C ATOM 645 CD GLN A 41 -6.179 -0.627 -2.567 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.085 -0.808 -1.951 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.394 -1.161 -3.817 1.00 7.13 N ATOM 0 H GLN A 41 -8.064 3.358 -2.263 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.967 2.010 0.298 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.099 1.877 -2.134 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.778 1.073 -0.611 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.642 -0.507 -1.006 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.089 0.341 -2.474 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.282 -1.002 -4.294 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.666 -1.715 -4.267 1.00 7.13 H new ATOM 656 N ARG A 42 -5.891 3.417 1.176 1.00 5.73 N ATOM 657 CA ARG A 42 -4.690 4.067 1.536 1.00 6.97 C ATOM 658 C ARG A 42 -3.805 3.112 2.296 1.00 7.15 C ATOM 659 O ARG A 42 -4.286 2.148 2.943 1.00 7.33 O ATOM 660 CB ARG A 42 -4.832 5.308 2.438 1.00 13.23 C ATOM 661 CG ARG A 42 -5.611 6.456 1.868 1.00 21.27 C ATOM 662 CD ARG A 42 -5.559 7.582 2.899 1.00 26.14 C ATOM 663 NE ARG A 42 -6.286 8.818 2.406 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.550 9.101 2.733 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.300 8.351 3.564 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.192 10.147 2.204 1.00 36.39 N ATOM 0 H ARG A 42 -6.305 2.879 1.937 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.283 4.397 0.580 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -5.307 5.001 3.370 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -3.833 5.664 2.691 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.183 6.780 0.920 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.642 6.162 1.668 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.007 7.243 3.833 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.520 7.831 3.116 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.786 9.464 1.795 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.907 7.509 3.986 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.260 8.625 3.772 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.717 10.751 1.534 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.157 10.341 2.471 1.00 36.39 H new ATOM 680 N LEU A 43 -2.442 3.255 2.257 1.00 4.65 N ATOM 681 CA LEU A 43 -1.504 2.368 2.970 1.00 3.51 C ATOM 682 C LEU A 43 -0.845 3.098 4.097 1.00 5.56 C ATOM 683 O LEU A 43 -0.417 4.218 3.944 1.00 4.19 O ATOM 684 CB LEU A 43 -0.445 1.820 1.984 1.00 3.74 C ATOM 685 CG LEU A 43 -1.068 0.869 0.924 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.085 0.334 -0.006 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.842 -0.324 1.538 1.00 6.41 C ATOM 0 H LEU A 43 -1.978 3.992 1.727 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.061 1.530 3.389 1.00 3.51 H new ATOM 0 HB2 LEU A 43 0.045 2.653 1.480 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.326 1.286 2.540 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.801 1.445 0.359 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.334 -0.336 -0.757 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.573 1.174 -0.501 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.816 -0.207 0.595 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.249 -0.944 0.739 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.166 -0.920 2.151 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.657 0.051 2.157 1.00 6.41 H new ATOM 699 N ILE A 44 -0.740 2.418 5.295 1.00 4.58 N ATOM 700 CA ILE A 44 -0.080 2.897 6.542 1.00 5.55 C ATOM 701 C ILE A 44 1.169 2.043 6.834 1.00 5.46 C ATOM 702 O ILE A 44 1.057 0.829 6.906 1.00 6.04 O ATOM 703 CB ILE A 44 -1.138 3.012 7.643 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.290 4.037 7.288 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.445 3.409 8.985 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.298 4.273 8.440 1.00 13.90 C ATOM 0 H ILE A 44 -1.134 1.484 5.408 1.00 4.58 H new ATOM 0 HA ILE A 44 0.327 3.904 6.452 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.617 2.038 7.742 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.841 4.991 7.010 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.831 3.673 6.414 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.195 3.492 9.771 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.284 2.646 9.258 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.061 4.367 8.864 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.056 4.987 8.119 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.776 3.330 8.704 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.772 4.668 9.309 1.00 13.90 H new ATOM 718 N PHE A 45 2.358 2.646 7.052 1.00 6.75 N ATOM 719 CA PHE A 45 3.639 2.001 7.261 1.00 4.70 C ATOM 720 C PHE A 45 4.371 2.709 8.335 1.00 6.34 C ATOM 721 O PHE A 45 4.401 3.935 8.324 1.00 5.45 O ATOM 722 CB PHE A 45 4.434 1.947 5.919 1.00 5.51 C ATOM 723 CG PHE A 45 5.912 1.739 6.124 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.508 0.489 6.355 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.791 2.852 6.067 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.901 0.403 6.676 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.188 2.722 6.182 1.00 6.64 C ATOM 728 CZ PHE A 45 8.703 1.473 6.566 1.00 6.84 C ATOM 0 H PHE A 45 2.435 3.662 7.086 1.00 6.75 H new ATOM 0 HA PHE A 45 3.500 0.969 7.584 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.040 1.140 5.301 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.275 2.875 5.370 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.914 -0.411 6.290 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.371 3.838 5.930 1.00 5.87 H new ATOM 0 HE1 PHE A 45 8.312 -0.538 7.012 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.843 3.557 5.981 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.758 1.373 6.775 1.00 6.84 H new ATOM 738 N ALA A 46 4.850 2.016 9.329 1.00 6.53 N ATOM 739 CA ALA A 46 5.576 2.470 10.437 1.00 7.15 C ATOM 740 C ALA A 46 4.873 3.580 11.188 1.00 9.00 C ATOM 741 O ALA A 46 5.506 4.536 11.629 1.00 11.15 O ATOM 742 CB ALA A 46 6.982 2.899 10.003 1.00 8.99 C ATOM 0 H ALA A 46 4.714 1.006 9.367 1.00 6.53 H new ATOM 0 HA ALA A 46 5.655 1.637 11.136 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.539 3.251 10.871 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.501 2.050 9.559 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.907 3.702 9.270 1.00 8.99 H new ATOM 748 N GLY A 47 3.510 3.416 11.383 1.00 9.35 N ATOM 749 CA GLY A 47 2.718 4.426 12.065 1.00 11.68 C ATOM 750 C GLY A 47 2.365 5.631 11.208 1.00 11.14 C ATOM 751 O GLY A 47 1.831 6.589 11.787 1.00 13.93 O ATOM 0 H GLY A 47 2.981 2.601 11.072 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.796 3.967 12.423 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.266 4.768 12.943 1.00 11.68 H new ATOM 755 N LYS A 48 2.662 5.730 9.931 1.00 10.47 N ATOM 756 CA LYS A 48 2.464 6.838 8.995 1.00 8.82 C ATOM 757 C LYS A 48 1.646 6.534 7.782 1.00 7.68 C ATOM 758 O LYS A 48 1.862 5.519 7.169 1.00 6.47 O ATOM 759 CB LYS A 48 3.701 7.523 8.432 1.00 9.74 C ATOM 760 CG LYS A 48 4.687 8.083 9.467 1.00 14.14 C ATOM 761 CD LYS A 48 5.633 9.097 8.827 1.00 16.32 C ATOM 762 CE LYS A 48 6.758 9.359 9.789 1.00 20.04 C ATOM 763 NZ LYS A 48 7.486 10.620 9.495 1.00 23.92 N ATOM 0 H LYS A 48 3.103 4.942 9.457 1.00 10.47 H new ATOM 0 HA LYS A 48 1.948 7.496 9.694 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.232 6.810 7.801 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.378 8.340 7.787 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.137 8.556 10.280 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.263 7.268 9.904 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.021 8.713 7.884 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.103 10.022 8.601 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.360 9.403 10.803 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.459 8.525 9.757 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.250 10.750 10.189 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.891 10.572 8.538 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.827 11.423 9.552 1.00 23.92 H new ATOM 777 N GLN A 49 0.750 7.489 7.395 1.00 8.89 N ATOM 778 CA GLN A 49 -0.184 7.385 6.209 1.00 7.18 C ATOM 779 C GLN A 49 0.481 8.040 4.981 1.00 8.23 C ATOM 780 O GLN A 49 0.793 9.227 5.029 1.00 9.70 O ATOM 781 CB GLN A 49 -1.506 8.048 6.507 1.00 11.67 C ATOM 782 CG GLN A 49 -2.559 7.835 5.432 1.00 15.82 C ATOM 783 CD GLN A 49 -3.953 8.160 5.923 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.787 7.263 6.043 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.222 9.445 6.095 1.00 20.67 N ATOM 0 H GLN A 49 0.647 8.370 7.899 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.378 6.333 6.000 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.887 7.667 7.455 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.344 9.118 6.636 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.325 8.458 4.569 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.527 6.799 5.095 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.484 10.140 5.981 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.167 9.740 6.342 1.00 20.67 H new ATOM 794 N LEU A 50 0.779 7.287 3.941 1.00 6.51 N ATOM 795 CA LEU A 50 1.636 7.668 2.848 1.00 7.41 C ATOM 796 C LEU A 50 0.730 8.195 1.692 1.00 8.27 C ATOM 797 O LEU A 50 -0.303 7.613 1.315 1.00 8.34 O ATOM 798 CB LEU A 50 2.467 6.418 2.233 1.00 7.13 C ATOM 799 CG LEU A 50 3.189 5.475 3.308 1.00 7.53 C ATOM 800 CD1 LEU A 50 4.002 4.402 2.597 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.009 6.233 4.391 1.00 9.11 C ATOM 0 H LEU A 50 0.407 6.343 3.835 1.00 6.51 H new ATOM 0 HA LEU A 50 2.339 8.407 3.231 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.786 5.808 1.640 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.223 6.807 1.551 1.00 7.13 H new ATOM 0 HG LEU A 50 2.397 4.993 3.881 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.489 3.766 3.336 1.00 8.14 H new ATOM 0 HD12 LEU A 50 3.342 3.797 1.976 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.758 4.874 1.970 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.461 5.514 5.074 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.792 6.819 3.910 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.349 6.897 4.948 1.00 9.11 H new ATOM 813 N GLU A 51 1.115 9.309 1.027 1.00 9.43 N ATOM 814 CA GLU A 51 0.559 9.855 -0.192 1.00 11.90 C ATOM 815 C GLU A 51 0.879 9.092 -1.449 1.00 11.49 C ATOM 816 O GLU A 51 1.983 8.602 -1.641 1.00 9.88 O ATOM 817 CB GLU A 51 1.039 11.301 -0.423 1.00 16.56 C ATOM 818 CG GLU A 51 0.677 12.277 0.700 1.00 26.06 C ATOM 819 CD GLU A 51 -0.834 12.426 0.869 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.361 13.158 -0.016 1.00 32.13 O ATOM 821 OE2 GLU A 51 -1.453 11.894 1.811 1.00 33.44 O ATOM 0 H GLU A 51 1.886 9.881 1.373 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.516 9.791 -0.023 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.122 11.295 -0.547 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.613 11.667 -1.357 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.113 11.929 1.636 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.115 13.252 0.487 1.00 26.06 H new ATOM 828 N ASP A 52 -0.193 8.934 -2.257 1.00 12.71 N ATOM 829 CA ASP A 52 -0.268 7.958 -3.329 1.00 16.56 C ATOM 830 C ASP A 52 0.710 8.218 -4.491 1.00 15.83 C ATOM 831 O ASP A 52 1.201 7.314 -5.156 1.00 17.21 O ATOM 832 CB ASP A 52 -1.735 7.942 -3.898 1.00 21.05 C ATOM 833 CG ASP A 52 -2.809 7.894 -2.856 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.705 7.080 -1.889 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.831 8.624 -2.900 1.00 25.82 O ATOM 0 H ASP A 52 -1.037 9.499 -2.168 1.00 12.71 H new ATOM 0 HA ASP A 52 0.016 7.000 -2.894 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.882 8.831 -4.511 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.846 7.079 -4.555 1.00 21.05 H new ATOM 840 N GLY A 53 1.046 9.518 -4.752 1.00 15.00 N ATOM 841 CA GLY A 53 1.844 9.962 -5.876 1.00 11.77 C ATOM 842 C GLY A 53 3.289 10.186 -5.517 1.00 11.10 C ATOM 843 O GLY A 53 3.987 10.952 -6.159 1.00 11.25 O ATOM 0 H GLY A 53 0.747 10.287 -4.152 1.00 15.00 H new ATOM 0 HA2 GLY A 53 1.784 9.221 -6.673 1.00 11.77 H new ATOM 0 HA3 GLY A 53 1.425 10.888 -6.269 1.00 11.77 H new ATOM 847 N ARG A 54 3.788 9.372 -4.617 1.00 8.53 N ATOM 848 CA ARG A 54 5.186 9.179 -4.367 1.00 9.05 C ATOM 849 C ARG A 54 5.703 7.723 -4.526 1.00 8.96 C ATOM 850 O ARG A 54 4.902 6.804 -4.493 1.00 11.60 O ATOM 851 CB ARG A 54 5.397 9.620 -2.894 1.00 7.97 C ATOM 852 CG ARG A 54 5.102 11.108 -2.537 1.00 9.62 C ATOM 853 CD ARG A 54 5.313 11.463 -1.086 1.00 12.20 C ATOM 854 NE ARG A 54 6.710 11.407 -0.684 1.00 18.23 N ATOM 855 CZ ARG A 54 7.130 11.787 0.519 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.319 12.178 1.488 1.00 25.50 N ATOM 857 NH2 ARG A 54 8.481 11.765 0.809 1.00 23.38 N ATOM 0 H ARG A 54 3.196 8.801 -4.013 1.00 8.53 H new ATOM 0 HA ARG A 54 5.745 9.751 -5.108 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.769 8.992 -2.262 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.432 9.409 -2.625 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.738 11.747 -3.149 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.070 11.334 -2.806 1.00 9.62 H new ATOM 0 HD2 ARG A 54 4.928 12.466 -0.904 1.00 12.20 H new ATOM 0 HD3 ARG A 54 4.734 10.781 -0.463 1.00 12.20 H new ATOM 0 HE ARG A 54 7.397 11.061 -1.354 1.00 18.23 H new ATOM 0 HH11 ARG A 54 5.311 12.199 1.332 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.701 12.458 2.391 1.00 25.50 H new ATOM 0 HH21 ARG A 54 9.149 11.459 0.102 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.810 12.055 1.730 1.00 23.38 H new ATOM 871 N THR A 55 7.024 7.533 -4.709 1.00 9.05 N ATOM 872 CA THR A 55 7.623 6.228 -4.846 1.00 9.03 C ATOM 873 C THR A 55 7.827 5.484 -3.492 1.00 8.15 C ATOM 874 O THR A 55 7.927 6.059 -2.431 1.00 5.91 O ATOM 875 CB THR A 55 8.952 6.210 -5.619 1.00 11.15 C ATOM 876 OG1 THR A 55 9.959 7.042 -5.093 1.00 11.95 O ATOM 877 CG2 THR A 55 8.607 6.706 -6.980 1.00 11.71 C ATOM 0 H THR A 55 7.695 8.299 -4.764 1.00 9.05 H new ATOM 0 HA THR A 55 6.879 5.695 -5.438 1.00 9.03 H new ATOM 0 HB THR A 55 9.363 5.201 -5.578 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.796 6.537 -5.021 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.504 6.724 -7.599 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.868 6.044 -7.432 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.196 7.713 -6.907 1.00 11.71 H new ATOM 885 N LEU A 56 8.016 4.186 -3.529 1.00 6.91 N ATOM 886 CA LEU A 56 8.511 3.408 -2.364 1.00 8.29 C ATOM 887 C LEU A 56 9.898 3.808 -1.868 1.00 8.05 C ATOM 888 O LEU A 56 10.162 3.858 -0.702 1.00 10.17 O ATOM 889 CB LEU A 56 8.549 1.910 -2.660 1.00 6.60 C ATOM 890 CG LEU A 56 7.182 1.304 -2.807 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.301 -0.019 -3.534 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.505 0.982 -1.420 1.00 8.64 C ATOM 0 H LEU A 56 7.838 3.618 -4.357 1.00 6.91 H new ATOM 0 HA LEU A 56 7.790 3.642 -1.580 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.115 1.741 -3.576 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.082 1.400 -1.857 1.00 6.60 H new ATOM 0 HG LEU A 56 6.577 2.034 -3.345 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.312 -0.464 -3.644 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.737 0.145 -4.520 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.940 -0.692 -2.963 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.520 0.546 -1.588 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.125 0.275 -0.868 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.401 1.901 -0.844 1.00 8.64 H new ATOM 904 N SER A 57 10.780 4.080 -2.817 1.00 8.92 N ATOM 905 CA SER A 57 12.129 4.590 -2.601 1.00 9.00 C ATOM 906 C SER A 57 12.177 5.944 -1.951 1.00 9.44 C ATOM 907 O SER A 57 12.984 6.220 -1.045 1.00 10.91 O ATOM 908 CB SER A 57 12.996 4.614 -3.853 1.00 10.32 C ATOM 909 OG SER A 57 12.279 5.267 -4.959 1.00 13.59 O ATOM 0 H SER A 57 10.567 3.946 -3.805 1.00 8.92 H new ATOM 0 HA SER A 57 12.546 3.859 -1.908 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.926 5.145 -3.649 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.266 3.597 -4.136 1.00 10.32 H new ATOM 0 HG SER A 57 11.663 4.627 -5.373 1.00 13.59 H new ATOM 915 N ASP A 58 11.227 6.861 -2.260 1.00 9.11 N ATOM 916 CA ASP A 58 11.117 8.108 -1.584 1.00 7.91 C ATOM 917 C ASP A 58 10.822 8.027 -0.067 1.00 9.12 C ATOM 918 O ASP A 58 11.374 8.800 0.742 1.00 8.61 O ATOM 919 CB ASP A 58 10.127 8.893 -2.418 1.00 8.41 C ATOM 920 CG ASP A 58 9.838 10.336 -2.096 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.694 11.002 -1.483 1.00 11.70 O ATOM 922 OD2 ASP A 58 8.782 10.843 -2.547 1.00 10.05 O ATOM 0 H ASP A 58 10.530 6.724 -2.992 1.00 9.11 H new ATOM 0 HA ASP A 58 12.077 8.621 -1.527 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.474 8.856 -3.451 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.178 8.358 -2.381 1.00 8.41 H new ATOM 927 N TYR A 59 9.935 7.114 0.338 1.00 7.97 N ATOM 928 CA TYR A 59 9.505 6.932 1.663 1.00 8.45 C ATOM 929 C TYR A 59 10.397 5.986 2.479 1.00 10.98 C ATOM 930 O TYR A 59 10.140 5.732 3.649 1.00 12.95 O ATOM 931 CB TYR A 59 8.057 6.255 1.702 1.00 7.94 C ATOM 932 CG TYR A 59 7.045 7.359 1.731 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.908 8.225 2.881 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.145 7.519 0.653 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.851 9.105 2.921 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.107 8.369 0.758 1.00 6.52 C ATOM 937 CZ TYR A 59 4.921 9.148 1.933 1.00 6.76 C ATOM 938 OH TYR A 59 3.889 10.130 2.010 1.00 7.63 O ATOM 0 H TYR A 59 9.493 6.463 -0.311 1.00 7.97 H new ATOM 0 HA TYR A 59 9.525 7.935 2.090 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.907 5.620 0.829 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.955 5.618 2.581 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.620 8.182 3.692 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.291 6.957 -0.258 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.759 9.779 3.760 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.407 8.461 -0.060 1.00 6.52 H new ATOM 0 HH TYR A 59 4.225 10.922 2.479 1.00 7.63 H new ATOM 948 N ASN A 60 11.436 5.504 1.817 1.00 12.38 N ATOM 949 CA ASN A 60 12.473 4.738 2.417 1.00 13.94 C ATOM 950 C ASN A 60 12.014 3.386 2.852 1.00 14.16 C ATOM 951 O ASN A 60 12.214 2.959 3.988 1.00 14.26 O ATOM 952 CB ASN A 60 13.191 5.569 3.551 1.00 19.23 C ATOM 953 CG ASN A 60 14.506 4.979 4.001 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.670 4.677 5.201 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.490 4.919 3.036 1.00 24.09 N ATOM 0 H ASN A 60 11.569 5.649 0.816 1.00 12.38 H new ATOM 0 HA ASN A 60 13.226 4.532 1.656 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.363 6.583 3.191 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.525 5.644 4.410 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.430 4.611 3.285 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.278 5.183 2.074 1.00 24.09 H new ATOM 962 N ILE A 61 11.371 2.613 1.955 1.00 11.08 N ATOM 963 CA ILE A 61 10.708 1.361 2.308 1.00 11.78 C ATOM 964 C ILE A 61 11.396 0.190 1.711 1.00 13.74 C ATOM 965 O ILE A 61 11.427 -0.004 0.514 1.00 14.60 O ATOM 966 CB ILE A 61 9.196 1.395 1.876 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.471 2.495 2.727 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.517 0.038 2.061 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.025 2.710 2.298 1.00 11.42 C ATOM 0 H ILE A 61 11.302 2.848 0.965 1.00 11.08 H new ATOM 0 HA ILE A 61 10.759 1.255 3.392 1.00 11.78 H new ATOM 0 HB ILE A 61 9.134 1.631 0.814 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.495 2.210 3.779 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.016 3.435 2.639 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.474 0.107 1.750 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.027 -0.710 1.454 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.564 -0.252 3.111 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.572 3.482 2.920 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.998 3.023 1.254 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.469 1.779 2.412 1.00 11.42 H new ATOM 981 N GLN A 62 12.058 -0.639 2.524 1.00 13.97 N ATOM 982 CA GLN A 62 12.835 -1.735 1.953 1.00 15.52 C ATOM 983 C GLN A 62 12.057 -3.038 1.929 1.00 13.94 C ATOM 984 O GLN A 62 10.872 -3.209 2.314 1.00 12.15 O ATOM 985 CB GLN A 62 14.162 -1.916 2.787 1.00 19.53 C ATOM 986 CG GLN A 62 14.090 -2.571 4.176 1.00 26.38 C ATOM 987 CD GLN A 62 15.463 -2.883 4.757 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.560 -2.587 4.269 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.390 -3.376 6.031 1.00 32.71 N ATOM 0 H GLN A 62 12.072 -0.575 3.542 1.00 13.97 H new ATOM 0 HA GLN A 62 13.068 -1.481 0.919 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.852 -2.504 2.182 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.608 -0.929 2.912 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.555 -1.909 4.857 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.512 -3.493 4.108 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.485 -3.620 6.432 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.241 -3.500 6.579 1.00 32.71 H new ATOM 998 N LYS A 63 12.706 -4.085 1.334 1.00 11.73 N ATOM 999 CA LYS A 63 12.322 -5.444 1.509 1.00 11.97 C ATOM 1000 C LYS A 63 11.701 -5.969 2.859 1.00 10.41 C ATOM 1001 O LYS A 63 12.177 -5.622 3.965 1.00 9.59 O ATOM 1002 CB LYS A 63 13.470 -6.383 1.042 1.00 13.73 C ATOM 1003 CG LYS A 63 14.700 -6.456 1.942 1.00 16.98 C ATOM 1004 CD LYS A 63 15.905 -7.000 1.123 1.00 20.19 C ATOM 1005 CE LYS A 63 17.295 -6.785 1.734 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.523 -7.552 2.941 1.00 25.97 N ATOM 0 H LYS A 63 13.513 -3.964 0.722 1.00 11.73 H new ATOM 0 HA LYS A 63 11.432 -5.470 0.881 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.065 -7.389 0.936 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.791 -6.062 0.051 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.932 -5.468 2.340 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.503 -7.105 2.795 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.760 -8.070 0.971 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.888 -6.533 0.138 1.00 20.19 H new ATOM 0 HE2 LYS A 63 18.052 -7.051 0.996 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.425 -5.726 1.957 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.480 -7.359 3.299 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.823 -7.283 3.661 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.430 -8.566 2.730 1.00 25.97 H new ATOM 1020 N GLU A 64 10.589 -6.768 2.817 1.00 10.04 N ATOM 1021 CA GLU A 64 9.894 -7.343 3.974 1.00 10.94 C ATOM 1022 C GLU A 64 9.216 -6.318 4.875 1.00 9.74 C ATOM 1023 O GLU A 64 8.823 -6.598 5.978 1.00 9.42 O ATOM 1024 CB GLU A 64 10.747 -8.384 4.836 1.00 18.31 C ATOM 1025 CG GLU A 64 11.402 -9.402 3.943 1.00 24.16 C ATOM 1026 CD GLU A 64 12.031 -10.463 4.790 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.891 -10.195 5.646 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.606 -11.672 4.789 1.00 31.72 O ATOM 0 H GLU A 64 10.150 -7.028 1.934 1.00 10.04 H new ATOM 0 HA GLU A 64 9.105 -7.922 3.494 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.507 -7.853 5.409 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.099 -8.886 5.554 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.665 -9.844 3.272 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.156 -8.924 3.317 1.00 24.16 H new ATOM 1035 N SER A 65 9.015 -5.101 4.390 1.00 6.85 N ATOM 1036 CA SER A 65 8.251 -4.063 5.094 1.00 6.90 C ATOM 1037 C SER A 65 6.763 -4.425 5.197 1.00 4.72 C ATOM 1038 O SER A 65 6.157 -4.672 4.146 1.00 3.91 O ATOM 1039 CB SER A 65 8.390 -2.613 4.562 1.00 7.28 C ATOM 1040 OG SER A 65 9.772 -2.231 4.584 1.00 10.56 O ATOM 0 H SER A 65 9.379 -4.796 3.487 1.00 6.85 H new ATOM 0 HA SER A 65 8.720 -4.053 6.078 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.999 -2.547 3.547 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.802 -1.930 5.176 1.00 7.28 H new ATOM 0 HG SER A 65 10.238 -2.646 3.828 1.00 10.56 H new ATOM 1046 N THR A 66 6.202 -4.384 6.442 1.00 4.48 N ATOM 1047 CA THR A 66 4.831 -4.687 6.597 1.00 3.80 C ATOM 1048 C THR A 66 4.018 -3.448 6.531 1.00 4.60 C ATOM 1049 O THR A 66 4.339 -2.550 7.289 1.00 5.33 O ATOM 1050 CB THR A 66 4.476 -5.316 7.908 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.357 -6.389 8.186 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.078 -5.895 7.937 1.00 3.40 C ATOM 0 H THR A 66 6.698 -4.147 7.301 1.00 4.48 H new ATOM 0 HA THR A 66 4.624 -5.390 5.791 1.00 3.80 H new ATOM 0 HB THR A 66 4.548 -4.514 8.643 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.119 -6.794 9.046 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.887 -6.335 8.916 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.353 -5.104 7.746 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.987 -6.664 7.170 1.00 3.40 H new ATOM 1060 N LEU A 67 2.997 -3.294 5.622 1.00 4.17 N ATOM 1061 CA LEU A 67 2.275 -2.039 5.358 1.00 3.85 C ATOM 1062 C LEU A 67 0.855 -2.444 5.641 1.00 3.80 C ATOM 1063 O LEU A 67 0.478 -3.645 5.607 1.00 5.54 O ATOM 1064 CB LEU A 67 2.409 -1.498 3.898 1.00 7.18 C ATOM 1065 CG LEU A 67 3.734 -1.810 3.187 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.658 -1.327 1.760 1.00 8.12 C ATOM 1067 CD2 LEU A 67 5.005 -1.196 3.747 1.00 11.66 C ATOM 0 H LEU A 67 2.661 -4.068 5.050 1.00 4.17 H new ATOM 0 HA LEU A 67 2.665 -1.217 5.958 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.594 -1.909 3.302 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.275 -0.416 3.918 1.00 7.18 H new ATOM 0 HG LEU A 67 3.823 -2.888 3.320 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.597 -1.546 1.251 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.840 -1.834 1.247 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.482 -0.251 1.749 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.856 -1.506 3.141 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.923 -0.109 3.728 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.149 -1.531 4.774 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.049 -1.501 5.954 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.344 -1.821 6.387 1.00 4.17 C ATOM 1081 C HIS A 68 -2.363 -1.146 5.464 1.00 5.32 C ATOM 1082 O HIS A 68 -2.117 -0.010 5.059 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.531 -1.303 7.827 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.517 -1.884 8.810 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.753 -1.369 8.920 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.515 -2.970 9.690 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.514 -2.171 9.701 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.786 -3.125 10.244 1.00 16.30 N ATOM 0 H HIS A 68 0.137 -0.500 5.901 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.491 -2.901 6.363 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.448 -0.216 7.829 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.538 -1.547 8.166 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.075 -0.508 8.478 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.368 -3.594 9.914 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.575 -2.046 9.858 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.501 -1.784 5.115 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.509 -1.355 4.163 1.00 3.97 C ATOM 1098 C LEU A 69 -5.729 -0.804 4.936 1.00 5.07 C ATOM 1099 O LEU A 69 -6.342 -1.578 5.686 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.939 -2.528 3.197 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.312 -2.281 2.448 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -6.347 -1.068 1.568 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.793 -3.460 1.575 1.00 9.96 C ATOM 0 H LEU A 69 -3.743 -2.682 5.534 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.086 -0.570 3.536 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.155 -2.678 2.455 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.013 -3.450 3.774 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.979 -2.143 3.299 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -7.328 -0.986 1.100 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.155 -0.178 2.167 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.583 -1.157 0.796 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.740 -3.200 1.102 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -6.049 -3.671 0.807 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.930 -4.343 2.199 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.969 0.524 4.826 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.215 1.090 5.299 1.00 6.26 C ATOM 1117 C VAL A 70 -7.988 1.549 4.087 1.00 9.22 C ATOM 1118 O VAL A 70 -7.451 1.870 3.036 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.935 2.246 6.282 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.316 1.743 7.603 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.959 3.264 5.716 1.00 8.54 C ATOM 0 H VAL A 70 -5.319 1.197 4.419 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.804 0.354 5.847 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.909 2.704 6.455 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.135 2.589 8.266 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.002 1.046 8.084 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.373 1.238 7.394 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.796 4.057 6.446 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.011 2.774 5.494 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.369 3.692 4.802 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.318 1.634 4.204 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.235 1.988 3.111 1.00 16.06 C ATOM 1133 C LEU A 71 -10.408 3.470 3.113 1.00 18.09 C ATOM 1134 O LEU A 71 -10.244 4.131 4.147 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.556 1.187 3.177 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.574 -0.368 2.799 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.860 -0.941 3.159 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.100 -0.624 1.355 1.00 19.57 C ATOM 0 H LEU A 71 -9.801 1.454 5.084 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.812 1.701 2.148 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.938 1.277 4.194 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.270 1.687 2.523 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.834 -0.906 3.391 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.871 -2.000 2.901 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.022 -0.827 4.231 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.652 -0.427 2.615 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.130 -1.693 1.146 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.755 -0.100 0.659 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.079 -0.260 1.237 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.674 4.059 1.959 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.818 5.433 1.658 1.00 25.83 C ATOM 1152 C ARG A 72 -12.232 5.659 1.105 1.00 27.74 C ATOM 1153 O ARG A 72 -12.539 5.213 0.011 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.815 5.838 0.667 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.912 7.340 0.276 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.904 7.754 -0.723 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.393 9.036 -1.345 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.197 9.444 -2.620 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.350 8.724 -3.375 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.769 10.513 -3.104 1.00 35.02 N ATOM 0 H ARG A 72 -10.806 3.493 1.121 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.670 6.032 2.557 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.820 5.636 1.063 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.931 5.228 -0.229 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.908 7.541 -0.119 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.796 7.949 1.172 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.933 7.902 -0.251 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.776 6.983 -1.482 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.927 9.662 -0.742 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.885 7.906 -2.981 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.172 8.995 -4.342 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.387 11.071 -2.516 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.597 10.790 -4.071 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.968 6.439 1.916 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.171 7.123 1.498 1.00 30.76 C ATOM 1176 C LEU A 73 -13.901 8.529 0.880 1.00 32.18 C ATOM 1177 O LEU A 73 -12.767 9.021 1.089 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.091 7.313 2.760 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.589 5.967 3.325 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.271 6.283 4.656 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.512 5.138 2.436 1.00 29.11 C ATOM 0 H LEU A 73 -12.727 6.605 2.893 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.638 6.512 0.725 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.539 7.848 3.533 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.947 7.933 2.493 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.715 5.323 3.419 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.644 5.361 5.102 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.553 6.748 5.332 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.103 6.966 4.485 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.786 4.219 2.953 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.412 5.711 2.212 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.998 4.892 1.507 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.857 9.104 0.103 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.640 10.386 -0.488 1.00 35.33 C ATOM 1195 C ARG A 74 -14.474 11.608 0.439 1.00 36.22 C ATOM 1196 O ARG A 74 -13.632 12.452 0.204 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.807 10.718 -1.472 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.999 9.793 -2.719 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.756 9.382 -3.566 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.070 10.536 -4.236 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.961 10.397 -4.945 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.619 9.303 -5.582 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.191 11.484 -5.222 1.00 41.93 N ATOM 0 H ARG A 74 -15.761 8.682 -0.107 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.667 10.254 -0.961 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.737 10.709 -0.903 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.662 11.737 -1.831 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.478 8.876 -2.376 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.702 10.289 -3.389 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.041 8.872 -2.921 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.067 8.665 -4.326 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.475 11.467 -4.141 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.226 8.484 -5.550 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.746 9.271 -6.109 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -12.469 12.405 -4.883 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.336 11.378 -5.768 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.305 11.625 1.467 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.267 12.640 2.503 1.00 36.07 C ATOM 1219 C GLY A 75 -14.218 12.471 3.577 1.00 36.16 C ATOM 1220 O GLY A 75 -13.874 13.417 4.269 1.00 36.26 O ATOM 0 H GLY A 75 -16.034 10.925 1.606 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.114 13.608 2.026 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -16.245 12.673 2.984 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.580 11.317 3.599 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.430 10.966 4.426 1.00 36.19 C ATOM 1226 C GLY A 76 -11.120 10.588 3.795 1.00 36.20 C ATOM 1227 O GLY A 76 -10.501 9.521 4.092 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.651 11.345 2.871 1.00 0.00 O ATOM 0 H GLY A 76 -13.867 10.543 3.000 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -12.237 11.814 5.084 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.733 10.133 5.060 1.00 36.19 H new TER 1232 GLY A 76