USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 372 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: B 28 LYS NZ :NH3+ -151:sc= -2.49! (180deg=-6.78!) USER MOD Set 1.2: B 29 THR OG1 : rot 180:sc= 0.998 USER MOD Set 2.1: B 1 PHE N :NH3+ -112:sc= 2.93 (180deg=0.316) USER MOD Set 2.2: B 3 ASN : amide:sc= -0.119 K(o=-0.054,f=-19!) USER MOD Set 2.3: B 10 HIS : no HE2:sc= -2.86! C(o=-0.054!,f=-8.3!) USER MOD Set 3.1: A 12 SER OG : rot 180:sc= -0.0901 USER MOD Set 3.2: A 15 GLN : amide:sc= -2.42 K(o=-2.5,f=-3.9!) USER MOD Set 4.1: A 5 GLN : amide:sc= 0.496 K(o=1.3,f=-1.3) USER MOD Set 4.2: A 9 SER OG : rot 145:sc= 0.769 USER MOD Single : A 1 GLY N :NH3+ -119:sc= -9.1! (180deg=-17.1!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.36) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.01 K(o=-1,f=-9.3!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -4.27! C(o=-4.3!,f=-6.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00228 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot -140:sc= -2.39 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.868 -7.292 -7.218 1.00 1.82 N ATOM 2 CA GLY A 1 5.534 -5.999 -7.876 1.00 0.95 C ATOM 3 C GLY A 1 5.075 -4.821 -6.976 1.00 0.44 C ATOM 4 O GLY A 1 5.851 -3.992 -6.543 1.00 0.26 O ATOM 0 H1 GLY A 1 6.863 -7.529 -7.404 1.00 1.82 H new ATOM 0 H2 GLY A 1 5.718 -7.208 -6.192 1.00 1.82 H new ATOM 0 H3 GLY A 1 5.256 -8.043 -7.597 1.00 1.82 H new ATOM 0 HA2 GLY A 1 6.412 -5.671 -8.433 1.00 0.95 H new ATOM 0 HA3 GLY A 1 4.746 -6.189 -8.605 1.00 0.95 H new ATOM 10 N ILE A 2 3.807 -4.767 -6.672 1.00 0.83 N ATOM 11 CA ILE A 2 3.271 -3.651 -5.817 1.00 0.46 C ATOM 12 C ILE A 2 3.485 -3.868 -4.311 1.00 0.55 C ATOM 13 O ILE A 2 3.980 -2.991 -3.622 1.00 0.49 O ATOM 14 CB ILE A 2 1.778 -3.502 -6.196 1.00 0.49 C ATOM 15 CG1 ILE A 2 1.124 -2.390 -5.361 1.00 0.95 C ATOM 16 CG2 ILE A 2 0.978 -4.807 -5.930 1.00 0.82 C ATOM 17 CD1 ILE A 2 1.985 -1.110 -5.290 1.00 2.18 C ATOM 0 H ILE A 2 3.111 -5.447 -6.977 1.00 0.83 H new ATOM 0 HA ILE A 2 3.820 -2.730 -6.012 1.00 0.46 H new ATOM 0 HB ILE A 2 1.751 -3.266 -7.260 1.00 0.49 H new ATOM 0 HG12 ILE A 2 0.152 -2.145 -5.788 1.00 0.95 H new ATOM 0 HG13 ILE A 2 0.945 -2.758 -4.351 1.00 0.95 H new ATOM 0 HG21 ILE A 2 -0.065 -4.658 -6.210 1.00 0.82 H new ATOM 0 HG22 ILE A 2 1.400 -5.619 -6.522 1.00 0.82 H new ATOM 0 HG23 ILE A 2 1.037 -5.060 -4.872 1.00 0.82 H new ATOM 0 HD11 ILE A 2 1.473 -0.360 -4.688 1.00 2.18 H new ATOM 0 HD12 ILE A 2 2.948 -1.344 -4.836 1.00 2.18 H new ATOM 0 HD13 ILE A 2 2.143 -0.721 -6.296 1.00 2.18 H new ATOM 29 N VAL A 3 3.131 -5.000 -3.777 1.00 0.76 N ATOM 30 CA VAL A 3 3.385 -5.148 -2.310 1.00 0.93 C ATOM 31 C VAL A 3 4.896 -4.997 -2.220 1.00 0.70 C ATOM 32 O VAL A 3 5.415 -4.318 -1.360 1.00 0.62 O ATOM 33 CB VAL A 3 2.883 -6.522 -1.861 1.00 1.23 C ATOM 34 CG1 VAL A 3 3.114 -6.732 -0.374 1.00 2.62 C ATOM 35 CG2 VAL A 3 1.379 -6.531 -2.061 1.00 2.03 C ATOM 0 H VAL A 3 2.700 -5.792 -4.255 1.00 0.76 H new ATOM 0 HA VAL A 3 2.877 -4.430 -1.666 1.00 0.93 H new ATOM 0 HB VAL A 3 3.406 -7.293 -2.427 1.00 1.23 H new ATOM 0 HG11 VAL A 3 2.747 -7.717 -0.084 1.00 2.62 H new ATOM 0 HG12 VAL A 3 4.180 -6.664 -0.158 1.00 2.62 H new ATOM 0 HG13 VAL A 3 2.580 -5.966 0.189 1.00 2.62 H new ATOM 0 HG21 VAL A 3 0.977 -7.496 -1.752 1.00 2.03 H new ATOM 0 HG22 VAL A 3 0.927 -5.741 -1.461 1.00 2.03 H new ATOM 0 HG23 VAL A 3 1.151 -6.363 -3.113 1.00 2.03 H new ATOM 45 N GLU A 4 5.566 -5.638 -3.142 1.00 0.63 N ATOM 46 CA GLU A 4 7.050 -5.562 -3.203 1.00 0.45 C ATOM 47 C GLU A 4 7.373 -4.032 -3.072 1.00 0.39 C ATOM 48 O GLU A 4 8.182 -3.597 -2.279 1.00 0.34 O ATOM 49 CB GLU A 4 7.527 -6.080 -4.551 1.00 0.71 C ATOM 50 CG GLU A 4 7.749 -7.631 -4.553 1.00 1.43 C ATOM 51 CD GLU A 4 7.924 -8.126 -5.967 1.00 1.62 C ATOM 52 OE1 GLU A 4 8.589 -7.467 -6.734 1.00 1.58 O ATOM 53 OE2 GLU A 4 7.346 -9.139 -6.279 1.00 2.25 O ATOM 0 H GLU A 4 5.139 -6.218 -3.864 1.00 0.63 H new ATOM 0 HA GLU A 4 7.536 -6.155 -2.428 1.00 0.45 H new ATOM 0 HB2 GLU A 4 6.796 -5.820 -5.316 1.00 0.71 H new ATOM 0 HB3 GLU A 4 8.459 -5.582 -4.819 1.00 0.71 H new ATOM 0 HG2 GLU A 4 8.629 -7.881 -3.960 1.00 1.43 H new ATOM 0 HG3 GLU A 4 6.898 -8.129 -4.087 1.00 1.43 H new ATOM 60 N GLN A 5 6.681 -3.261 -3.887 1.00 0.43 N ATOM 61 CA GLN A 5 6.842 -1.764 -3.911 1.00 0.41 C ATOM 62 C GLN A 5 6.843 -1.167 -2.483 1.00 0.25 C ATOM 63 O GLN A 5 7.806 -0.611 -2.007 1.00 0.12 O ATOM 64 CB GLN A 5 5.684 -1.123 -4.717 1.00 0.70 C ATOM 65 CG GLN A 5 5.925 0.387 -4.932 1.00 1.13 C ATOM 66 CD GLN A 5 7.189 0.563 -5.707 1.00 0.32 C ATOM 67 OE1 GLN A 5 8.258 0.780 -5.186 1.00 1.49 O ATOM 68 NE2 GLN A 5 7.115 0.464 -6.974 1.00 1.57 N ATOM 0 H GLN A 5 5.995 -3.616 -4.553 1.00 0.43 H new ATOM 0 HA GLN A 5 7.801 -1.545 -4.381 1.00 0.41 H new ATOM 0 HB2 GLN A 5 5.590 -1.620 -5.682 1.00 0.70 H new ATOM 0 HB3 GLN A 5 4.743 -1.272 -4.188 1.00 0.70 H new ATOM 0 HG2 GLN A 5 5.087 0.831 -5.469 1.00 1.13 H new ATOM 0 HG3 GLN A 5 5.995 0.899 -3.972 1.00 1.13 H new ATOM 0 HE21 GLN A 5 6.216 0.281 -7.420 1.00 1.57 H new ATOM 0 HE22 GLN A 5 7.955 0.568 -7.544 1.00 1.57 H new ATOM 77 N CYS A 6 5.739 -1.317 -1.816 1.00 0.43 N ATOM 78 CA CYS A 6 5.603 -0.772 -0.409 1.00 0.53 C ATOM 79 C CYS A 6 6.443 -1.499 0.649 1.00 0.53 C ATOM 80 O CYS A 6 6.790 -0.959 1.678 1.00 0.67 O ATOM 81 CB CYS A 6 4.074 -0.793 -0.199 1.00 0.67 C ATOM 82 SG CYS A 6 3.138 0.383 -1.215 1.00 0.48 S ATOM 0 H CYS A 6 4.911 -1.794 -2.172 1.00 0.43 H new ATOM 0 HA CYS A 6 6.020 0.228 -0.287 1.00 0.53 H new ATOM 0 HB2 CYS A 6 3.709 -1.799 -0.407 1.00 0.67 H new ATOM 0 HB3 CYS A 6 3.865 -0.588 0.851 1.00 0.67 H new ATOM 87 N CYS A 7 6.768 -2.720 0.403 1.00 0.42 N ATOM 88 CA CYS A 7 7.592 -3.515 1.333 1.00 0.45 C ATOM 89 C CYS A 7 9.116 -3.187 1.152 1.00 0.46 C ATOM 90 O CYS A 7 9.889 -3.268 2.081 1.00 0.68 O ATOM 91 CB CYS A 7 7.282 -4.953 1.031 1.00 0.39 C ATOM 92 SG CYS A 7 5.810 -5.788 1.638 1.00 1.57 S ATOM 0 H CYS A 7 6.486 -3.222 -0.439 1.00 0.42 H new ATOM 0 HA CYS A 7 7.365 -3.285 2.374 1.00 0.45 H new ATOM 0 HB2 CYS A 7 7.263 -5.043 -0.055 1.00 0.39 H new ATOM 0 HB3 CYS A 7 8.134 -5.534 1.384 1.00 0.39 H new ATOM 97 N THR A 8 9.478 -2.825 -0.051 1.00 0.48 N ATOM 98 CA THR A 8 10.906 -2.460 -0.447 1.00 0.68 C ATOM 99 C THR A 8 11.183 -0.967 -0.395 1.00 0.59 C ATOM 100 O THR A 8 12.235 -0.506 -0.010 1.00 0.59 O ATOM 101 CB THR A 8 11.213 -2.892 -1.896 1.00 1.43 C ATOM 102 OG1 THR A 8 12.627 -2.941 -1.952 1.00 2.46 O ATOM 103 CG2 THR A 8 11.007 -1.832 -2.980 1.00 2.92 C ATOM 0 H THR A 8 8.818 -2.759 -0.826 1.00 0.48 H new ATOM 0 HA THR A 8 11.530 -2.981 0.279 1.00 0.68 H new ATOM 0 HB THR A 8 10.591 -3.769 -2.075 1.00 1.43 H new ATOM 0 HG1 THR A 8 12.910 -3.213 -2.850 1.00 2.46 H new ATOM 0 HG21 THR A 8 11.255 -2.254 -3.954 1.00 2.92 H new ATOM 0 HG22 THR A 8 9.966 -1.508 -2.979 1.00 2.92 H new ATOM 0 HG23 THR A 8 11.653 -0.977 -2.780 1.00 2.92 H new ATOM 111 N SER A 9 10.189 -0.261 -0.830 1.00 0.99 N ATOM 112 CA SER A 9 10.169 1.205 -0.897 1.00 1.46 C ATOM 113 C SER A 9 9.265 1.732 0.206 1.00 1.65 C ATOM 114 O SER A 9 8.732 0.996 1.009 1.00 2.60 O ATOM 115 CB SER A 9 9.590 1.709 -2.211 1.00 1.93 C ATOM 116 OG SER A 9 10.356 1.156 -3.272 1.00 1.96 O ATOM 0 H SER A 9 9.325 -0.686 -1.167 1.00 0.99 H new ATOM 0 HA SER A 9 11.199 1.549 -0.798 1.00 1.46 H new ATOM 0 HB2 SER A 9 8.544 1.416 -2.303 1.00 1.93 H new ATOM 0 HB3 SER A 9 9.620 2.798 -2.247 1.00 1.93 H new ATOM 0 HG SER A 9 9.772 0.976 -4.038 1.00 1.96 H new ATOM 122 N ILE A 10 9.088 3.015 0.239 1.00 1.61 N ATOM 123 CA ILE A 10 8.231 3.627 1.271 1.00 1.62 C ATOM 124 C ILE A 10 6.872 4.194 0.814 1.00 1.75 C ATOM 125 O ILE A 10 6.139 4.817 1.564 1.00 3.04 O ATOM 126 CB ILE A 10 9.153 4.626 1.905 1.00 2.11 C ATOM 127 CG1 ILE A 10 10.182 3.871 2.748 1.00 1.71 C ATOM 128 CG2 ILE A 10 8.476 5.632 2.756 1.00 3.06 C ATOM 129 CD1 ILE A 10 11.458 3.708 1.929 1.00 0.63 C ATOM 0 H ILE A 10 9.508 3.674 -0.417 1.00 1.61 H new ATOM 0 HA ILE A 10 7.850 2.878 1.965 1.00 1.62 H new ATOM 0 HB ILE A 10 9.615 5.183 1.090 1.00 2.11 H new ATOM 0 HG12 ILE A 10 10.390 4.417 3.668 1.00 1.71 H new ATOM 0 HG13 ILE A 10 9.791 2.895 3.037 1.00 1.71 H new ATOM 0 HG21 ILE A 10 9.217 6.313 3.174 1.00 3.06 H new ATOM 0 HG22 ILE A 10 7.763 6.196 2.155 1.00 3.06 H new ATOM 0 HG23 ILE A 10 7.949 5.128 3.566 1.00 3.06 H new ATOM 0 HD11 ILE A 10 12.202 3.171 2.517 1.00 0.63 H new ATOM 0 HD12 ILE A 10 11.238 3.146 1.021 1.00 0.63 H new ATOM 0 HD13 ILE A 10 11.847 4.691 1.662 1.00 0.63 H new ATOM 141 N CYS A 11 6.602 3.910 -0.424 1.00 0.89 N ATOM 142 CA CYS A 11 5.352 4.329 -1.145 1.00 1.15 C ATOM 143 C CYS A 11 4.694 5.739 -0.922 1.00 1.43 C ATOM 144 O CYS A 11 4.990 6.490 -0.011 1.00 1.59 O ATOM 145 CB CYS A 11 4.390 3.155 -0.834 1.00 1.17 C ATOM 146 SG CYS A 11 4.467 1.724 -1.941 1.00 1.86 S ATOM 0 H CYS A 11 7.236 3.368 -1.010 1.00 0.89 H new ATOM 0 HA CYS A 11 5.615 4.506 -2.188 1.00 1.15 H new ATOM 0 HB2 CYS A 11 4.590 2.811 0.181 1.00 1.17 H new ATOM 0 HB3 CYS A 11 3.370 3.539 -0.845 1.00 1.17 H new ATOM 151 N SER A 12 3.784 6.100 -1.782 1.00 1.73 N ATOM 152 CA SER A 12 3.063 7.397 -1.722 1.00 2.05 C ATOM 153 C SER A 12 1.554 7.142 -1.821 1.00 1.49 C ATOM 154 O SER A 12 1.065 6.035 -1.900 1.00 0.87 O ATOM 155 CB SER A 12 3.536 8.276 -2.894 1.00 2.70 C ATOM 156 OG SER A 12 3.041 7.569 -4.029 1.00 3.66 O ATOM 0 H SER A 12 3.498 5.513 -2.566 1.00 1.73 H new ATOM 0 HA SER A 12 3.271 7.906 -0.781 1.00 2.05 H new ATOM 0 HB2 SER A 12 3.128 9.285 -2.835 1.00 2.70 H new ATOM 0 HB3 SER A 12 4.622 8.372 -2.917 1.00 2.70 H new ATOM 0 HG SER A 12 3.288 8.049 -4.847 1.00 3.66 H new ATOM 162 N LEU A 13 0.853 8.215 -1.820 1.00 1.80 N ATOM 163 CA LEU A 13 -0.628 8.196 -1.909 1.00 1.46 C ATOM 164 C LEU A 13 -1.004 7.582 -3.276 1.00 1.41 C ATOM 165 O LEU A 13 -1.646 6.556 -3.341 1.00 1.13 O ATOM 166 CB LEU A 13 -1.151 9.660 -1.766 1.00 1.79 C ATOM 167 CG LEU A 13 -0.869 10.293 -0.375 1.00 1.18 C ATOM 168 CD1 LEU A 13 0.603 10.666 -0.188 1.00 1.43 C ATOM 169 CD2 LEU A 13 -1.676 11.584 -0.284 1.00 2.20 C ATOM 0 H LEU A 13 1.254 9.151 -1.759 1.00 1.80 H new ATOM 0 HA LEU A 13 -1.081 7.599 -1.118 1.00 1.46 H new ATOM 0 HB2 LEU A 13 -0.689 10.278 -2.536 1.00 1.79 H new ATOM 0 HB3 LEU A 13 -2.225 9.672 -1.949 1.00 1.79 H new ATOM 0 HG LEU A 13 -1.138 9.562 0.388 1.00 1.18 H new ATOM 0 HD11 LEU A 13 0.745 11.104 0.800 1.00 1.43 H new ATOM 0 HD12 LEU A 13 1.219 9.772 -0.280 1.00 1.43 H new ATOM 0 HD13 LEU A 13 0.895 11.388 -0.950 1.00 1.43 H new ATOM 0 HD21 LEU A 13 -1.501 12.055 0.683 1.00 2.20 H new ATOM 0 HD22 LEU A 13 -1.368 12.262 -1.080 1.00 2.20 H new ATOM 0 HD23 LEU A 13 -2.737 11.358 -0.390 1.00 2.20 H new ATOM 181 N TYR A 14 -0.530 8.261 -4.290 1.00 1.71 N ATOM 182 CA TYR A 14 -0.726 7.906 -5.744 1.00 1.77 C ATOM 183 C TYR A 14 -0.567 6.397 -5.840 1.00 1.46 C ATOM 184 O TYR A 14 -1.286 5.671 -6.487 1.00 1.35 O ATOM 185 CB TYR A 14 0.337 8.737 -6.526 1.00 2.01 C ATOM 186 CG TYR A 14 0.173 10.192 -6.051 1.00 2.39 C ATOM 187 CD1 TYR A 14 -1.077 10.774 -6.055 1.00 3.18 C ATOM 188 CD2 TYR A 14 1.246 10.928 -5.599 1.00 2.13 C ATOM 189 CE1 TYR A 14 -1.261 12.063 -5.614 1.00 3.73 C ATOM 190 CE2 TYR A 14 1.054 12.227 -5.155 1.00 2.72 C ATOM 191 CZ TYR A 14 -0.195 12.794 -5.161 1.00 3.52 C ATOM 192 OH TYR A 14 -0.360 14.079 -4.709 1.00 4.16 O ATOM 0 H TYR A 14 0.025 9.108 -4.163 1.00 1.71 H new ATOM 0 HA TYR A 14 -1.701 8.145 -6.168 1.00 1.77 H new ATOM 0 HB2 TYR A 14 1.344 8.372 -6.323 1.00 2.01 H new ATOM 0 HB3 TYR A 14 0.180 8.658 -7.602 1.00 2.01 H new ATOM 0 HD1 TYR A 14 -1.925 10.208 -6.410 1.00 3.18 H new ATOM 0 HD2 TYR A 14 2.235 10.494 -5.591 1.00 2.13 H new ATOM 0 HE1 TYR A 14 -2.248 12.500 -5.625 1.00 3.73 H new ATOM 0 HE2 TYR A 14 1.898 12.800 -4.800 1.00 2.72 H new ATOM 0 HH TYR A 14 0.506 14.440 -4.427 1.00 4.16 H new ATOM 202 N GLN A 15 0.442 5.957 -5.153 1.00 1.37 N ATOM 203 CA GLN A 15 0.738 4.507 -5.104 1.00 1.09 C ATOM 204 C GLN A 15 -0.520 3.854 -4.445 1.00 0.74 C ATOM 205 O GLN A 15 -1.238 3.168 -5.139 1.00 0.65 O ATOM 206 CB GLN A 15 1.998 4.456 -4.327 1.00 1.36 C ATOM 207 CG GLN A 15 3.118 4.785 -5.338 1.00 2.58 C ATOM 208 CD GLN A 15 4.406 4.639 -4.630 1.00 1.61 C ATOM 209 OE1 GLN A 15 4.984 5.566 -4.119 1.00 2.57 O ATOM 210 NE2 GLN A 15 4.890 3.463 -4.565 1.00 0.62 N ATOM 0 H GLN A 15 1.080 6.546 -4.618 1.00 1.37 H new ATOM 0 HA GLN A 15 0.896 3.968 -6.038 1.00 1.09 H new ATOM 0 HB2 GLN A 15 1.984 5.176 -3.508 1.00 1.36 H new ATOM 0 HB3 GLN A 15 2.146 3.471 -3.883 1.00 1.36 H new ATOM 0 HG2 GLN A 15 3.072 4.113 -6.195 1.00 2.58 H new ATOM 0 HG3 GLN A 15 3.003 5.799 -5.722 1.00 2.58 H new ATOM 0 HE21 GLN A 15 4.396 2.683 -4.999 1.00 0.62 H new ATOM 0 HE22 GLN A 15 5.772 3.301 -4.079 1.00 0.62 H new ATOM 219 N LEU A 16 -0.775 4.039 -3.172 1.00 0.67 N ATOM 220 CA LEU A 16 -1.994 3.428 -2.558 1.00 0.52 C ATOM 221 C LEU A 16 -3.277 3.462 -3.453 1.00 0.60 C ATOM 222 O LEU A 16 -3.855 2.430 -3.710 1.00 0.67 O ATOM 223 CB LEU A 16 -2.273 4.165 -1.220 1.00 0.50 C ATOM 224 CG LEU A 16 -1.351 3.700 -0.092 1.00 0.44 C ATOM 225 CD1 LEU A 16 0.047 4.240 -0.158 1.00 1.54 C ATOM 226 CD2 LEU A 16 -1.953 4.212 1.195 1.00 0.86 C ATOM 0 H LEU A 16 -0.194 4.584 -2.535 1.00 0.67 H new ATOM 0 HA LEU A 16 -1.778 2.369 -2.416 1.00 0.52 H new ATOM 0 HB2 LEU A 16 -2.149 5.238 -1.367 1.00 0.50 H new ATOM 0 HB3 LEU A 16 -3.310 4.001 -0.928 1.00 0.50 H new ATOM 0 HG LEU A 16 -1.276 2.615 -0.168 1.00 0.44 H new ATOM 0 HD11 LEU A 16 0.626 3.856 0.682 1.00 1.54 H new ATOM 0 HD12 LEU A 16 0.514 3.929 -1.093 1.00 1.54 H new ATOM 0 HD13 LEU A 16 0.019 5.329 -0.111 1.00 1.54 H new ATOM 0 HD21 LEU A 16 -1.330 3.906 2.035 1.00 0.86 H new ATOM 0 HD22 LEU A 16 -2.009 5.300 1.163 1.00 0.86 H new ATOM 0 HD23 LEU A 16 -2.955 3.800 1.317 1.00 0.86 H new ATOM 238 N GLU A 17 -3.673 4.626 -3.893 1.00 0.85 N ATOM 239 CA GLU A 17 -4.886 4.791 -4.752 1.00 1.21 C ATOM 240 C GLU A 17 -4.746 4.071 -6.128 1.00 1.12 C ATOM 241 O GLU A 17 -5.627 3.334 -6.541 1.00 1.17 O ATOM 242 CB GLU A 17 -5.122 6.351 -4.839 1.00 1.66 C ATOM 243 CG GLU A 17 -3.931 7.132 -5.450 1.00 1.74 C ATOM 244 CD GLU A 17 -3.910 8.592 -4.989 1.00 0.95 C ATOM 245 OE1 GLU A 17 -3.655 8.790 -3.815 1.00 0.28 O ATOM 246 OE2 GLU A 17 -4.144 9.436 -5.832 1.00 1.62 O ATOM 0 H GLU A 17 -3.190 5.500 -3.686 1.00 0.85 H new ATOM 0 HA GLU A 17 -5.765 4.306 -4.327 1.00 1.21 H new ATOM 0 HB2 GLU A 17 -6.014 6.541 -5.437 1.00 1.66 H new ATOM 0 HB3 GLU A 17 -5.321 6.735 -3.838 1.00 1.66 H new ATOM 0 HG2 GLU A 17 -2.996 6.648 -5.167 1.00 1.74 H new ATOM 0 HG3 GLU A 17 -3.992 7.095 -6.538 1.00 1.74 H new ATOM 253 N ASN A 18 -3.670 4.267 -6.841 1.00 1.10 N ATOM 254 CA ASN A 18 -3.512 3.560 -8.162 1.00 1.18 C ATOM 255 C ASN A 18 -3.415 2.027 -7.893 1.00 1.03 C ATOM 256 O ASN A 18 -3.722 1.202 -8.731 1.00 1.22 O ATOM 257 CB ASN A 18 -2.213 4.039 -8.870 1.00 1.31 C ATOM 258 CG ASN A 18 -2.378 5.369 -9.569 1.00 1.67 C ATOM 259 OD1 ASN A 18 -2.465 6.434 -9.021 1.00 2.33 O ATOM 260 ND2 ASN A 18 -2.434 5.402 -10.850 1.00 2.52 N ATOM 0 H ASN A 18 -2.897 4.878 -6.577 1.00 1.10 H new ATOM 0 HA ASN A 18 -4.366 3.782 -8.802 1.00 1.18 H new ATOM 0 HB2 ASN A 18 -1.413 4.118 -8.134 1.00 1.31 H new ATOM 0 HB3 ASN A 18 -1.904 3.288 -9.597 1.00 1.31 H new ATOM 0 HD21 ASN A 18 -2.545 6.294 -11.333 1.00 2.52 H new ATOM 0 HD22 ASN A 18 -2.367 4.537 -11.386 1.00 2.52 H new ATOM 267 N TYR A 19 -2.970 1.715 -6.708 1.00 0.71 N ATOM 268 CA TYR A 19 -2.792 0.308 -6.225 1.00 0.55 C ATOM 269 C TYR A 19 -3.754 -0.132 -5.064 1.00 0.51 C ATOM 270 O TYR A 19 -3.275 -0.752 -4.140 1.00 0.86 O ATOM 271 CB TYR A 19 -1.313 0.150 -5.740 1.00 0.65 C ATOM 272 CG TYR A 19 -0.210 0.432 -6.772 1.00 1.33 C ATOM 273 CD1 TYR A 19 -0.133 -0.238 -7.972 1.00 2.61 C ATOM 274 CD2 TYR A 19 0.753 1.380 -6.488 1.00 1.53 C ATOM 275 CE1 TYR A 19 0.884 0.042 -8.865 1.00 3.38 C ATOM 276 CE2 TYR A 19 1.761 1.654 -7.381 1.00 2.47 C ATOM 277 CZ TYR A 19 1.833 0.990 -8.569 1.00 3.19 C ATOM 278 OH TYR A 19 2.857 1.284 -9.436 1.00 4.15 O ATOM 0 H TYR A 19 -2.707 2.416 -6.015 1.00 0.71 H new ATOM 0 HA TYR A 19 -3.040 -0.338 -7.067 1.00 0.55 H new ATOM 0 HB2 TYR A 19 -1.161 0.816 -4.891 1.00 0.65 H new ATOM 0 HB3 TYR A 19 -1.183 -0.868 -5.374 1.00 0.65 H new ATOM 0 HD1 TYR A 19 -0.872 -0.987 -8.217 1.00 2.61 H new ATOM 0 HD2 TYR A 19 0.713 1.914 -5.550 1.00 1.53 H new ATOM 0 HE1 TYR A 19 0.933 -0.489 -9.804 1.00 3.38 H new ATOM 0 HE2 TYR A 19 2.502 2.402 -7.139 1.00 2.47 H new ATOM 0 HH TYR A 19 3.424 1.982 -9.047 1.00 4.15 H new ATOM 288 N CYS A 20 -5.028 0.159 -5.072 1.00 0.96 N ATOM 289 CA CYS A 20 -5.924 -0.296 -3.928 1.00 1.19 C ATOM 290 C CYS A 20 -7.121 -1.183 -4.328 1.00 1.34 C ATOM 291 O CYS A 20 -7.097 -2.356 -4.039 1.00 2.28 O ATOM 292 CB CYS A 20 -6.390 0.963 -3.229 1.00 1.45 C ATOM 293 SG CYS A 20 -7.014 2.285 -4.285 1.00 0.88 S ATOM 0 H CYS A 20 -5.499 0.687 -5.807 1.00 0.96 H new ATOM 0 HA CYS A 20 -5.340 -0.951 -3.281 1.00 1.19 H new ATOM 0 HB2 CYS A 20 -7.175 0.691 -2.523 1.00 1.45 H new ATOM 0 HB3 CYS A 20 -5.558 1.357 -2.645 1.00 1.45 H new ATOM 298 N ASN A 21 -8.124 -0.611 -4.928 1.00 0.64 N ATOM 299 CA ASN A 21 -9.322 -1.391 -5.372 1.00 0.71 C ATOM 300 C ASN A 21 -9.069 -2.782 -6.001 1.00 0.80 C ATOM 301 O ASN A 21 -9.664 -3.727 -5.516 1.00 1.34 O ATOM 302 CB ASN A 21 -10.123 -0.519 -6.372 1.00 0.91 C ATOM 303 CG ASN A 21 -9.239 0.307 -7.281 1.00 0.84 C ATOM 304 OD1 ASN A 21 -9.665 1.333 -7.777 1.00 1.00 O ATOM 305 ND2 ASN A 21 -8.038 -0.050 -7.545 1.00 0.74 N ATOM 306 OXT ASN A 21 -8.297 -2.819 -6.941 1.00 1.21 O ATOM 0 H ASN A 21 -8.170 0.386 -5.136 1.00 0.64 H new ATOM 0 HA ASN A 21 -9.865 -1.616 -4.454 1.00 0.71 H new ATOM 0 HB2 ASN A 21 -10.757 -1.164 -6.980 1.00 0.91 H new ATOM 0 HB3 ASN A 21 -10.784 0.146 -5.816 1.00 0.91 H new ATOM 0 HD21 ASN A 21 -7.459 0.522 -8.160 1.00 0.74 H new ATOM 0 HD22 ASN A 21 -7.660 -0.907 -7.140 1.00 0.74 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 4.902 6.755 2.591 1.00 4.01 N ATOM 315 CA PHE B 1 5.629 8.051 2.405 1.00 2.55 C ATOM 316 C PHE B 1 6.746 8.232 3.460 1.00 1.84 C ATOM 317 O PHE B 1 7.811 8.692 3.122 1.00 2.09 O ATOM 318 CB PHE B 1 4.619 9.251 2.474 1.00 1.21 C ATOM 319 CG PHE B 1 3.653 9.099 3.643 1.00 0.71 C ATOM 320 CD1 PHE B 1 2.475 8.396 3.489 1.00 1.47 C ATOM 321 CD2 PHE B 1 3.950 9.659 4.862 1.00 1.37 C ATOM 322 CE1 PHE B 1 1.607 8.254 4.548 1.00 2.08 C ATOM 323 CE2 PHE B 1 3.083 9.518 5.923 1.00 2.44 C ATOM 324 CZ PHE B 1 1.912 8.815 5.766 1.00 2.60 C ATOM 0 H1 PHE B 1 5.110 6.123 1.792 1.00 4.01 H new ATOM 0 H2 PHE B 1 5.212 6.307 3.477 1.00 4.01 H new ATOM 0 H3 PHE B 1 3.878 6.934 2.634 1.00 4.01 H new ATOM 0 HA PHE B 1 6.099 8.033 1.422 1.00 2.55 H new ATOM 0 HB2 PHE B 1 5.169 10.186 2.574 1.00 1.21 H new ATOM 0 HB3 PHE B 1 4.058 9.310 1.542 1.00 1.21 H new ATOM 0 HD1 PHE B 1 2.233 7.955 2.533 1.00 1.47 H new ATOM 0 HD2 PHE B 1 4.868 10.213 4.989 1.00 1.37 H new ATOM 0 HE1 PHE B 1 0.687 7.702 4.422 1.00 2.08 H new ATOM 0 HE2 PHE B 1 3.323 9.960 6.879 1.00 2.44 H new ATOM 0 HZ PHE B 1 1.233 8.703 6.598 1.00 2.60 H new ATOM 336 N VAL B 2 6.506 7.877 4.697 1.00 1.53 N ATOM 337 CA VAL B 2 7.570 8.026 5.765 1.00 1.59 C ATOM 338 C VAL B 2 7.885 6.581 6.201 1.00 2.13 C ATOM 339 O VAL B 2 8.999 6.129 6.302 1.00 2.40 O ATOM 340 CB VAL B 2 6.980 8.905 6.932 1.00 2.07 C ATOM 341 CG1 VAL B 2 5.763 8.262 7.637 1.00 2.68 C ATOM 342 CG2 VAL B 2 8.068 9.097 8.006 1.00 3.09 C ATOM 0 H VAL B 2 5.621 7.489 5.024 1.00 1.53 H new ATOM 0 HA VAL B 2 8.481 8.525 5.433 1.00 1.59 H new ATOM 0 HB VAL B 2 6.656 9.841 6.477 1.00 2.07 H new ATOM 0 HG11 VAL B 2 5.410 8.923 8.429 1.00 2.68 H new ATOM 0 HG12 VAL B 2 4.964 8.105 6.912 1.00 2.68 H new ATOM 0 HG13 VAL B 2 6.056 7.304 8.067 1.00 2.68 H new ATOM 0 HG21 VAL B 2 7.672 9.704 8.820 1.00 3.09 H new ATOM 0 HG22 VAL B 2 8.373 8.125 8.393 1.00 3.09 H new ATOM 0 HG23 VAL B 2 8.930 9.598 7.565 1.00 3.09 H new ATOM 352 N ASN B 3 6.793 5.918 6.420 1.00 2.75 N ATOM 353 CA ASN B 3 6.620 4.494 6.850 1.00 3.67 C ATOM 354 C ASN B 3 7.797 3.525 7.179 1.00 3.11 C ATOM 355 O ASN B 3 7.651 2.728 8.077 1.00 4.21 O ATOM 356 CB ASN B 3 5.716 3.871 5.767 1.00 4.57 C ATOM 357 CG ASN B 3 4.501 4.756 5.607 1.00 5.14 C ATOM 358 OD1 ASN B 3 4.550 5.761 4.926 1.00 4.42 O ATOM 359 ND2 ASN B 3 3.400 4.473 6.198 1.00 6.64 N ATOM 0 H ASN B 3 5.888 6.372 6.301 1.00 2.75 H new ATOM 0 HA ASN B 3 6.248 4.591 7.870 1.00 3.67 H new ATOM 0 HB2 ASN B 3 6.254 3.788 4.823 1.00 4.57 H new ATOM 0 HB3 ASN B 3 5.418 2.862 6.053 1.00 4.57 H new ATOM 0 HD21 ASN B 3 2.592 5.086 6.091 1.00 6.64 H new ATOM 0 HD22 ASN B 3 3.332 3.635 6.776 1.00 6.64 H new ATOM 366 N GLN B 4 8.896 3.604 6.480 1.00 1.78 N ATOM 367 CA GLN B 4 10.096 2.702 6.716 1.00 2.03 C ATOM 368 C GLN B 4 9.731 1.243 6.333 1.00 2.24 C ATOM 369 O GLN B 4 10.089 0.250 6.934 1.00 3.31 O ATOM 370 CB GLN B 4 10.498 2.832 8.206 1.00 3.00 C ATOM 371 CG GLN B 4 10.319 4.329 8.596 1.00 2.45 C ATOM 372 CD GLN B 4 11.107 4.714 9.835 1.00 3.48 C ATOM 373 OE1 GLN B 4 12.311 4.775 9.852 1.00 4.30 O ATOM 374 NE2 GLN B 4 10.508 4.992 10.936 1.00 3.90 N ATOM 0 H GLN B 4 9.030 4.276 5.725 1.00 1.78 H new ATOM 0 HA GLN B 4 10.944 2.993 6.096 1.00 2.03 H new ATOM 0 HB2 GLN B 4 9.874 2.193 8.831 1.00 3.00 H new ATOM 0 HB3 GLN B 4 11.530 2.515 8.356 1.00 3.00 H new ATOM 0 HG2 GLN B 4 10.633 4.957 7.762 1.00 2.45 H new ATOM 0 HG3 GLN B 4 9.262 4.531 8.767 1.00 2.45 H new ATOM 0 HE21 GLN B 4 9.490 4.958 10.985 1.00 3.90 H new ATOM 0 HE22 GLN B 4 11.050 5.247 11.761 1.00 3.90 H new ATOM 383 N HIS B 5 8.990 1.287 5.267 1.00 1.11 N ATOM 384 CA HIS B 5 8.377 0.162 4.499 1.00 0.84 C ATOM 385 C HIS B 5 7.060 -0.307 5.131 1.00 0.70 C ATOM 386 O HIS B 5 6.707 -0.036 6.265 1.00 0.60 O ATOM 387 CB HIS B 5 9.394 -0.977 4.376 1.00 0.87 C ATOM 388 CG HIS B 5 10.586 -0.269 3.829 1.00 0.77 C ATOM 389 ND1 HIS B 5 10.653 0.181 2.641 1.00 0.39 N ATOM 390 CD2 HIS B 5 11.760 0.082 4.412 1.00 1.19 C ATOM 391 CE1 HIS B 5 11.785 0.774 2.483 1.00 0.59 C ATOM 392 NE2 HIS B 5 12.521 0.740 3.564 1.00 0.97 N ATOM 0 H HIS B 5 8.756 2.185 4.844 1.00 1.11 H new ATOM 0 HA HIS B 5 8.122 0.512 3.499 1.00 0.84 H new ATOM 0 HB2 HIS B 5 9.603 -1.444 5.339 1.00 0.87 H new ATOM 0 HB3 HIS B 5 9.045 -1.765 3.709 1.00 0.87 H new ATOM 0 HD1 HIS B 5 9.928 0.087 1.930 1.00 0.39 H new ATOM 0 HD2 HIS B 5 12.032 -0.147 5.432 1.00 1.19 H new ATOM 0 HE1 HIS B 5 12.092 1.246 1.562 1.00 0.59 H new ATOM 400 N LEU B 6 6.333 -1.021 4.338 1.00 0.68 N ATOM 401 CA LEU B 6 5.012 -1.535 4.798 1.00 0.52 C ATOM 402 C LEU B 6 4.718 -3.048 5.013 1.00 0.74 C ATOM 403 O LEU B 6 3.831 -3.370 5.779 1.00 1.26 O ATOM 404 CB LEU B 6 4.095 -0.835 3.800 1.00 0.69 C ATOM 405 CG LEU B 6 4.391 0.712 3.785 1.00 1.02 C ATOM 406 CD1 LEU B 6 4.069 1.327 2.457 1.00 1.03 C ATOM 407 CD2 LEU B 6 3.549 1.374 4.844 1.00 1.15 C ATOM 0 H LEU B 6 6.590 -1.277 3.385 1.00 0.68 H new ATOM 0 HA LEU B 6 4.888 -1.318 5.859 1.00 0.52 H new ATOM 0 HB2 LEU B 6 4.244 -1.251 2.804 1.00 0.69 H new ATOM 0 HB3 LEU B 6 3.053 -1.011 4.066 1.00 0.69 H new ATOM 0 HG LEU B 6 5.454 0.858 3.977 1.00 1.02 H new ATOM 0 HD11 LEU B 6 4.287 2.395 2.488 1.00 1.03 H new ATOM 0 HD12 LEU B 6 4.673 0.856 1.682 1.00 1.03 H new ATOM 0 HD13 LEU B 6 3.012 1.179 2.234 1.00 1.03 H new ATOM 0 HD21 LEU B 6 3.743 2.447 4.846 1.00 1.15 H new ATOM 0 HD22 LEU B 6 2.494 1.197 4.634 1.00 1.15 H new ATOM 0 HD23 LEU B 6 3.799 0.959 5.820 1.00 1.15 H new ATOM 419 N CYS B 7 5.411 -3.929 4.352 1.00 0.73 N ATOM 420 CA CYS B 7 5.182 -5.417 4.509 1.00 0.94 C ATOM 421 C CYS B 7 4.386 -5.983 5.714 1.00 1.53 C ATOM 422 O CYS B 7 4.858 -6.113 6.826 1.00 2.74 O ATOM 423 CB CYS B 7 6.570 -6.072 4.430 1.00 0.69 C ATOM 424 SG CYS B 7 6.680 -7.069 2.932 1.00 0.64 S ATOM 0 H CYS B 7 6.148 -3.688 3.690 1.00 0.73 H new ATOM 0 HA CYS B 7 4.485 -5.664 3.708 1.00 0.94 H new ATOM 0 HB2 CYS B 7 7.346 -5.306 4.428 1.00 0.69 H new ATOM 0 HB3 CYS B 7 6.740 -6.695 5.308 1.00 0.69 H new ATOM 429 N GLY B 8 3.157 -6.305 5.420 1.00 0.74 N ATOM 430 CA GLY B 8 2.204 -6.870 6.445 1.00 1.17 C ATOM 431 C GLY B 8 1.115 -5.834 6.674 1.00 0.98 C ATOM 432 O GLY B 8 0.690 -5.188 5.727 1.00 0.75 O ATOM 0 H GLY B 8 2.753 -6.201 4.489 1.00 0.74 H new ATOM 0 HA2 GLY B 8 1.774 -7.808 6.093 1.00 1.17 H new ATOM 0 HA3 GLY B 8 2.727 -7.089 7.376 1.00 1.17 H new ATOM 436 N SER B 9 0.687 -5.712 7.905 1.00 1.18 N ATOM 437 CA SER B 9 -0.383 -4.707 8.250 1.00 1.20 C ATOM 438 C SER B 9 -0.062 -3.370 7.584 1.00 1.10 C ATOM 439 O SER B 9 -0.682 -3.058 6.598 1.00 1.09 O ATOM 440 CB SER B 9 -0.462 -4.498 9.783 1.00 1.50 C ATOM 441 OG SER B 9 -0.676 -5.822 10.276 1.00 1.36 O ATOM 0 H SER B 9 1.029 -6.263 8.692 1.00 1.18 H new ATOM 0 HA SER B 9 -1.340 -5.086 7.892 1.00 1.20 H new ATOM 0 HB2 SER B 9 0.456 -4.063 10.179 1.00 1.50 H new ATOM 0 HB3 SER B 9 -1.277 -3.828 10.058 1.00 1.50 H new ATOM 0 HG SER B 9 -0.740 -5.801 11.254 1.00 1.36 H new ATOM 447 N HIS B 10 0.899 -2.650 8.103 1.00 1.13 N ATOM 448 CA HIS B 10 1.331 -1.317 7.571 1.00 1.16 C ATOM 449 C HIS B 10 1.026 -1.143 6.063 1.00 1.06 C ATOM 450 O HIS B 10 0.510 -0.134 5.639 1.00 1.27 O ATOM 451 CB HIS B 10 2.853 -1.198 7.903 1.00 1.04 C ATOM 452 CG HIS B 10 3.268 0.257 8.101 1.00 1.51 C ATOM 453 ND1 HIS B 10 4.477 0.703 8.027 1.00 1.57 N ATOM 454 CD2 HIS B 10 2.516 1.374 8.410 1.00 2.12 C ATOM 455 CE1 HIS B 10 4.482 1.977 8.271 1.00 2.02 C ATOM 456 NE2 HIS B 10 3.285 2.436 8.513 1.00 2.43 N ATOM 0 H HIS B 10 1.432 -2.949 8.920 1.00 1.13 H new ATOM 0 HA HIS B 10 0.768 -0.510 8.039 1.00 1.16 H new ATOM 0 HB2 HIS B 10 3.076 -1.767 8.805 1.00 1.04 H new ATOM 0 HB3 HIS B 10 3.438 -1.638 7.096 1.00 1.04 H new ATOM 0 HD1 HIS B 10 5.300 0.141 7.810 1.00 1.57 H new ATOM 0 HD2 HIS B 10 1.445 1.375 8.548 1.00 2.12 H new ATOM 0 HE1 HIS B 10 5.373 2.587 8.274 1.00 2.02 H new ATOM 464 N LEU B 11 1.353 -2.142 5.287 1.00 0.77 N ATOM 465 CA LEU B 11 1.104 -2.098 3.807 1.00 0.69 C ATOM 466 C LEU B 11 -0.393 -2.305 3.484 1.00 0.65 C ATOM 467 O LEU B 11 -1.078 -1.423 2.977 1.00 0.60 O ATOM 468 CB LEU B 11 2.051 -3.216 3.178 1.00 0.72 C ATOM 469 CG LEU B 11 2.057 -3.156 1.677 1.00 0.67 C ATOM 470 CD1 LEU B 11 3.353 -3.815 1.220 1.00 0.90 C ATOM 471 CD2 LEU B 11 0.905 -3.980 1.086 1.00 0.78 C ATOM 0 H LEU B 11 1.789 -3.003 5.617 1.00 0.77 H new ATOM 0 HA LEU B 11 1.339 -1.125 3.377 1.00 0.69 H new ATOM 0 HB2 LEU B 11 3.067 -3.086 3.552 1.00 0.72 H new ATOM 0 HB3 LEU B 11 1.716 -4.201 3.502 1.00 0.72 H new ATOM 0 HG LEU B 11 1.959 -2.120 1.354 1.00 0.67 H new ATOM 0 HD11 LEU B 11 3.406 -3.797 0.131 1.00 0.90 H new ATOM 0 HD12 LEU B 11 4.203 -3.272 1.634 1.00 0.90 H new ATOM 0 HD13 LEU B 11 3.378 -4.848 1.567 1.00 0.90 H new ATOM 0 HD21 LEU B 11 0.934 -3.918 -0.002 1.00 0.78 H new ATOM 0 HD22 LEU B 11 1.007 -5.021 1.393 1.00 0.78 H new ATOM 0 HD23 LEU B 11 -0.046 -3.587 1.446 1.00 0.78 H new ATOM 483 N VAL B 12 -0.874 -3.471 3.814 1.00 0.67 N ATOM 484 CA VAL B 12 -2.323 -3.779 3.532 1.00 0.64 C ATOM 485 C VAL B 12 -3.227 -2.655 4.051 1.00 0.60 C ATOM 486 O VAL B 12 -4.111 -2.174 3.380 1.00 0.49 O ATOM 487 CB VAL B 12 -2.625 -5.104 4.185 1.00 0.84 C ATOM 488 CG1 VAL B 12 -4.110 -5.485 4.082 1.00 1.50 C ATOM 489 CG2 VAL B 12 -1.796 -6.235 3.557 1.00 1.95 C ATOM 0 H VAL B 12 -0.344 -4.220 4.260 1.00 0.67 H new ATOM 0 HA VAL B 12 -2.514 -3.845 2.461 1.00 0.64 H new ATOM 0 HB VAL B 12 -2.363 -4.982 5.236 1.00 0.84 H new ATOM 0 HG11 VAL B 12 -4.273 -6.447 4.568 1.00 1.50 H new ATOM 0 HG12 VAL B 12 -4.716 -4.723 4.573 1.00 1.50 H new ATOM 0 HG13 VAL B 12 -4.396 -5.555 3.032 1.00 1.50 H new ATOM 0 HG21 VAL B 12 -2.036 -7.178 4.049 1.00 1.95 H new ATOM 0 HG22 VAL B 12 -2.029 -6.310 2.495 1.00 1.95 H new ATOM 0 HG23 VAL B 12 -0.735 -6.020 3.681 1.00 1.95 H new ATOM 499 N GLU B 13 -2.917 -2.296 5.253 1.00 0.80 N ATOM 500 CA GLU B 13 -3.547 -1.243 6.099 1.00 0.91 C ATOM 501 C GLU B 13 -3.405 0.078 5.303 1.00 0.98 C ATOM 502 O GLU B 13 -4.397 0.723 5.003 1.00 0.98 O ATOM 503 CB GLU B 13 -2.733 -1.425 7.361 1.00 0.92 C ATOM 504 CG GLU B 13 -3.292 -0.845 8.643 1.00 1.38 C ATOM 505 CD GLU B 13 -2.476 -1.477 9.782 1.00 1.56 C ATOM 506 OE1 GLU B 13 -1.274 -1.265 9.802 1.00 2.29 O ATOM 507 OE2 GLU B 13 -3.105 -2.158 10.563 1.00 1.11 O ATOM 0 H GLU B 13 -2.150 -2.753 5.746 1.00 0.80 H new ATOM 0 HA GLU B 13 -4.608 -1.269 6.348 1.00 0.91 H new ATOM 0 HB2 GLU B 13 -2.582 -2.494 7.513 1.00 0.92 H new ATOM 0 HB3 GLU B 13 -1.750 -0.985 7.193 1.00 0.92 H new ATOM 0 HG2 GLU B 13 -3.200 0.241 8.653 1.00 1.38 H new ATOM 0 HG3 GLU B 13 -4.352 -1.076 8.747 1.00 1.38 H new ATOM 514 N ALA B 14 -2.178 0.438 4.982 1.00 1.01 N ATOM 515 CA ALA B 14 -1.869 1.688 4.191 1.00 1.09 C ATOM 516 C ALA B 14 -2.990 1.886 3.175 1.00 0.80 C ATOM 517 O ALA B 14 -3.783 2.814 3.163 1.00 0.85 O ATOM 518 CB ALA B 14 -0.530 1.522 3.406 1.00 1.21 C ATOM 0 H ALA B 14 -1.351 -0.099 5.243 1.00 1.01 H new ATOM 0 HA ALA B 14 -1.783 2.535 4.871 1.00 1.09 H new ATOM 0 HB1 ALA B 14 -0.324 2.432 2.842 1.00 1.21 H new ATOM 0 HB2 ALA B 14 0.283 1.338 4.108 1.00 1.21 H new ATOM 0 HB3 ALA B 14 -0.613 0.680 2.719 1.00 1.21 H new ATOM 524 N LEU B 15 -2.971 0.890 2.334 1.00 0.54 N ATOM 525 CA LEU B 15 -3.939 0.810 1.232 1.00 0.39 C ATOM 526 C LEU B 15 -5.365 0.908 1.767 1.00 0.39 C ATOM 527 O LEU B 15 -6.089 1.840 1.493 1.00 0.51 O ATOM 528 CB LEU B 15 -3.597 -0.494 0.570 1.00 0.50 C ATOM 529 CG LEU B 15 -2.262 -0.299 -0.160 1.00 0.41 C ATOM 530 CD1 LEU B 15 -1.543 -1.634 -0.089 1.00 0.96 C ATOM 531 CD2 LEU B 15 -2.644 -0.035 -1.581 1.00 0.30 C ATOM 0 H LEU B 15 -2.307 0.117 2.374 1.00 0.54 H new ATOM 0 HA LEU B 15 -3.887 1.627 0.513 1.00 0.39 H new ATOM 0 HB2 LEU B 15 -3.518 -1.291 1.309 1.00 0.50 H new ATOM 0 HB3 LEU B 15 -4.379 -0.786 -0.131 1.00 0.50 H new ATOM 0 HG LEU B 15 -1.638 0.495 0.249 1.00 0.41 H new ATOM 0 HD11 LEU B 15 -0.581 -1.556 -0.595 1.00 0.96 H new ATOM 0 HD12 LEU B 15 -1.383 -1.906 0.954 1.00 0.96 H new ATOM 0 HD13 LEU B 15 -2.148 -2.399 -0.575 1.00 0.96 H new ATOM 0 HD21 LEU B 15 -1.744 0.117 -2.177 1.00 0.30 H new ATOM 0 HD22 LEU B 15 -3.199 -0.887 -1.973 1.00 0.30 H new ATOM 0 HD23 LEU B 15 -3.267 0.858 -1.630 1.00 0.30 H new ATOM 543 N TYR B 16 -5.703 -0.086 2.528 1.00 0.38 N ATOM 544 CA TYR B 16 -7.032 -0.244 3.184 1.00 0.57 C ATOM 545 C TYR B 16 -7.758 1.051 3.512 1.00 0.61 C ATOM 546 O TYR B 16 -8.920 1.280 3.242 1.00 0.59 O ATOM 547 CB TYR B 16 -6.804 -1.054 4.458 1.00 0.86 C ATOM 548 CG TYR B 16 -7.723 -2.233 4.374 1.00 0.66 C ATOM 549 CD1 TYR B 16 -9.032 -2.121 4.757 1.00 0.95 C ATOM 550 CD2 TYR B 16 -7.243 -3.418 3.893 1.00 1.52 C ATOM 551 CE1 TYR B 16 -9.863 -3.210 4.655 1.00 0.78 C ATOM 552 CE2 TYR B 16 -8.073 -4.504 3.791 1.00 1.52 C ATOM 553 CZ TYR B 16 -9.390 -4.406 4.173 1.00 0.43 C ATOM 554 OH TYR B 16 -10.229 -5.490 4.082 1.00 0.50 O ATOM 0 H TYR B 16 -5.064 -0.853 2.738 1.00 0.38 H new ATOM 0 HA TYR B 16 -7.690 -0.743 2.472 1.00 0.57 H new ATOM 0 HB2 TYR B 16 -5.765 -1.375 4.534 1.00 0.86 H new ATOM 0 HB3 TYR B 16 -7.019 -0.456 5.343 1.00 0.86 H new ATOM 0 HD1 TYR B 16 -9.409 -1.183 5.137 1.00 0.95 H new ATOM 0 HD2 TYR B 16 -6.209 -3.499 3.593 1.00 1.52 H new ATOM 0 HE1 TYR B 16 -10.897 -3.125 4.956 1.00 0.78 H new ATOM 0 HE2 TYR B 16 -7.691 -5.439 3.409 1.00 1.52 H new ATOM 0 HH TYR B 16 -9.736 -6.256 3.720 1.00 0.50 H new ATOM 564 N LEU B 17 -6.985 1.875 4.121 1.00 0.74 N ATOM 565 CA LEU B 17 -7.500 3.192 4.528 1.00 0.87 C ATOM 566 C LEU B 17 -7.376 4.332 3.659 1.00 0.81 C ATOM 567 O LEU B 17 -8.351 5.043 3.516 1.00 0.74 O ATOM 568 CB LEU B 17 -6.857 3.565 5.846 1.00 0.94 C ATOM 569 CG LEU B 17 -7.830 3.214 6.890 1.00 0.94 C ATOM 570 CD1 LEU B 17 -7.109 2.715 8.138 1.00 0.60 C ATOM 571 CD2 LEU B 17 -8.649 4.451 7.265 1.00 2.22 C ATOM 0 H LEU B 17 -6.009 1.695 4.358 1.00 0.74 H new ATOM 0 HA LEU B 17 -8.575 3.012 4.540 1.00 0.87 H new ATOM 0 HB2 LEU B 17 -5.921 3.025 5.989 1.00 0.94 H new ATOM 0 HB3 LEU B 17 -6.620 4.628 5.876 1.00 0.94 H new ATOM 0 HG LEU B 17 -8.483 2.430 6.506 1.00 0.94 H new ATOM 0 HD11 LEU B 17 -7.842 2.459 8.903 1.00 0.60 H new ATOM 0 HD12 LEU B 17 -6.520 1.832 7.889 1.00 0.60 H new ATOM 0 HD13 LEU B 17 -6.450 3.497 8.514 1.00 0.60 H new ATOM 0 HD21 LEU B 17 -9.370 4.189 8.039 1.00 2.22 H new ATOM 0 HD22 LEU B 17 -7.983 5.229 7.638 1.00 2.22 H new ATOM 0 HD23 LEU B 17 -9.178 4.817 6.385 1.00 2.22 H new ATOM 583 N VAL B 18 -6.227 4.524 3.093 1.00 0.81 N ATOM 584 CA VAL B 18 -6.251 5.724 2.260 1.00 0.68 C ATOM 585 C VAL B 18 -7.197 5.507 1.054 1.00 0.47 C ATOM 586 O VAL B 18 -7.743 6.429 0.486 1.00 0.53 O ATOM 587 CB VAL B 18 -4.796 6.032 1.815 1.00 0.85 C ATOM 588 CG1 VAL B 18 -4.763 7.318 0.975 1.00 0.83 C ATOM 589 CG2 VAL B 18 -3.928 6.283 3.058 1.00 0.89 C ATOM 0 H VAL B 18 -5.371 3.973 3.158 1.00 0.81 H new ATOM 0 HA VAL B 18 -6.635 6.580 2.816 1.00 0.68 H new ATOM 0 HB VAL B 18 -4.426 5.186 1.236 1.00 0.85 H new ATOM 0 HG11 VAL B 18 -3.738 7.526 0.668 1.00 0.83 H new ATOM 0 HG12 VAL B 18 -5.388 7.191 0.091 1.00 0.83 H new ATOM 0 HG13 VAL B 18 -5.139 8.151 1.569 1.00 0.83 H new ATOM 0 HG21 VAL B 18 -2.905 6.500 2.750 1.00 0.89 H new ATOM 0 HG22 VAL B 18 -4.327 7.131 3.615 1.00 0.89 H new ATOM 0 HG23 VAL B 18 -3.936 5.397 3.692 1.00 0.89 H new ATOM 599 N CYS B 19 -7.332 4.253 0.712 1.00 0.29 N ATOM 600 CA CYS B 19 -8.208 3.831 -0.423 1.00 0.14 C ATOM 601 C CYS B 19 -9.100 2.568 -0.249 1.00 0.36 C ATOM 602 O CYS B 19 -10.194 2.527 -0.767 1.00 0.98 O ATOM 603 CB CYS B 19 -7.335 3.615 -1.611 1.00 0.25 C ATOM 604 SG CYS B 19 -8.314 3.222 -3.074 1.00 0.92 S ATOM 0 H CYS B 19 -6.859 3.483 1.185 1.00 0.29 H new ATOM 0 HA CYS B 19 -8.929 4.643 -0.512 1.00 0.14 H new ATOM 0 HB2 CYS B 19 -6.741 4.510 -1.797 1.00 0.25 H new ATOM 0 HB3 CYS B 19 -6.635 2.804 -1.409 1.00 0.25 H new ATOM 609 N GLY B 20 -8.628 1.564 0.458 1.00 0.39 N ATOM 610 CA GLY B 20 -9.395 0.250 0.701 1.00 0.43 C ATOM 611 C GLY B 20 -10.876 0.381 0.503 1.00 0.42 C ATOM 612 O GLY B 20 -11.486 -0.356 -0.238 1.00 0.49 O ATOM 0 H GLY B 20 -7.710 1.584 0.901 1.00 0.39 H new ATOM 0 HA2 GLY B 20 -9.012 -0.516 0.027 1.00 0.43 H new ATOM 0 HA3 GLY B 20 -9.200 -0.093 1.717 1.00 0.43 H new ATOM 616 N GLU B 21 -11.356 1.341 1.234 1.00 0.54 N ATOM 617 CA GLU B 21 -12.794 1.759 1.260 1.00 0.72 C ATOM 618 C GLU B 21 -13.554 1.377 -0.071 1.00 0.41 C ATOM 619 O GLU B 21 -14.703 0.972 -0.065 1.00 0.62 O ATOM 620 CB GLU B 21 -12.685 3.278 1.580 1.00 1.06 C ATOM 621 CG GLU B 21 -14.137 3.885 1.550 1.00 1.23 C ATOM 622 CD GLU B 21 -14.150 5.405 1.607 1.00 2.51 C ATOM 623 OE1 GLU B 21 -13.817 5.972 0.581 1.00 3.44 O ATOM 624 OE2 GLU B 21 -14.494 5.889 2.669 1.00 2.77 O ATOM 0 H GLU B 21 -10.771 1.894 1.860 1.00 0.54 H new ATOM 0 HA GLU B 21 -13.412 1.246 1.997 1.00 0.72 H new ATOM 0 HB2 GLU B 21 -12.228 3.430 2.558 1.00 1.06 H new ATOM 0 HB3 GLU B 21 -12.048 3.777 0.850 1.00 1.06 H new ATOM 0 HG2 GLU B 21 -14.643 3.557 0.642 1.00 1.23 H new ATOM 0 HG3 GLU B 21 -14.706 3.491 2.392 1.00 1.23 H new ATOM 631 N ARG B 22 -12.867 1.515 -1.179 1.00 0.66 N ATOM 632 CA ARG B 22 -13.443 1.184 -2.530 1.00 0.41 C ATOM 633 C ARG B 22 -13.225 -0.319 -2.962 1.00 0.57 C ATOM 634 O ARG B 22 -14.175 -0.936 -3.406 1.00 0.70 O ATOM 635 CB ARG B 22 -12.800 2.179 -3.564 1.00 0.16 C ATOM 636 CG ARG B 22 -11.291 1.869 -3.751 1.00 1.20 C ATOM 637 CD ARG B 22 -10.611 2.801 -4.749 1.00 1.20 C ATOM 638 NE ARG B 22 -11.275 2.622 -6.086 1.00 1.46 N ATOM 639 CZ ARG B 22 -11.667 3.584 -6.790 1.00 2.50 C ATOM 640 NH1 ARG B 22 -12.562 4.332 -6.336 1.00 3.40 N ATOM 641 NH2 ARG B 22 -11.101 3.687 -7.897 1.00 3.01 N ATOM 0 H ARG B 22 -11.905 1.852 -1.208 1.00 0.66 H new ATOM 0 HA ARG B 22 -14.526 1.300 -2.491 1.00 0.41 H new ATOM 0 HB2 ARG B 22 -13.315 2.100 -4.522 1.00 0.16 H new ATOM 0 HB3 ARG B 22 -12.926 3.205 -3.217 1.00 0.16 H new ATOM 0 HG2 ARG B 22 -10.787 1.947 -2.788 1.00 1.20 H new ATOM 0 HG3 ARG B 22 -11.176 0.839 -4.088 1.00 1.20 H new ATOM 0 HD2 ARG B 22 -10.693 3.837 -4.419 1.00 1.20 H new ATOM 0 HD3 ARG B 22 -9.548 2.572 -4.819 1.00 1.20 H new ATOM 0 HE ARG B 22 -11.413 1.674 -6.437 1.00 1.46 H new ATOM 0 HH11 ARG B 22 -12.956 4.153 -5.412 1.00 3.40 H new ATOM 0 HH12 ARG B 22 -12.897 5.120 -6.890 1.00 3.40 H new ATOM 0 HH21 ARG B 22 -10.381 3.017 -8.166 1.00 3.01 H new ATOM 0 HH22 ARG B 22 -11.359 4.441 -8.533 1.00 3.01 H new ATOM 655 N GLY B 23 -12.047 -0.904 -2.873 1.00 0.60 N ATOM 656 CA GLY B 23 -11.848 -2.347 -3.278 1.00 0.80 C ATOM 657 C GLY B 23 -10.517 -2.760 -2.667 1.00 0.85 C ATOM 658 O GLY B 23 -9.937 -1.970 -1.941 1.00 1.67 O ATOM 0 H GLY B 23 -11.204 -0.440 -2.534 1.00 0.60 H new ATOM 0 HA2 GLY B 23 -12.660 -2.974 -2.910 1.00 0.80 H new ATOM 0 HA3 GLY B 23 -11.831 -2.452 -4.363 1.00 0.80 H new ATOM 662 N PHE B 24 -10.029 -3.933 -2.932 1.00 0.62 N ATOM 663 CA PHE B 24 -8.719 -4.254 -2.301 1.00 0.53 C ATOM 664 C PHE B 24 -7.737 -5.234 -3.038 1.00 0.61 C ATOM 665 O PHE B 24 -7.369 -6.262 -2.500 1.00 1.23 O ATOM 666 CB PHE B 24 -9.024 -4.763 -0.849 1.00 1.01 C ATOM 667 CG PHE B 24 -7.716 -4.366 -0.197 1.00 0.95 C ATOM 668 CD1 PHE B 24 -7.543 -3.045 0.116 1.00 0.79 C ATOM 669 CD2 PHE B 24 -6.704 -5.263 0.015 1.00 1.42 C ATOM 670 CE1 PHE B 24 -6.363 -2.614 0.629 1.00 0.79 C ATOM 671 CE2 PHE B 24 -5.513 -4.838 0.532 1.00 1.35 C ATOM 672 CZ PHE B 24 -5.349 -3.509 0.835 1.00 0.83 C ATOM 0 H PHE B 24 -10.448 -4.651 -3.523 1.00 0.62 H new ATOM 0 HA PHE B 24 -8.150 -3.325 -2.343 1.00 0.53 H new ATOM 0 HB2 PHE B 24 -9.887 -4.272 -0.400 1.00 1.01 H new ATOM 0 HB3 PHE B 24 -9.210 -5.836 -0.806 1.00 1.01 H new ATOM 0 HD1 PHE B 24 -8.348 -2.343 -0.046 1.00 0.79 H new ATOM 0 HD2 PHE B 24 -6.847 -6.306 -0.226 1.00 1.42 H new ATOM 0 HE1 PHE B 24 -6.225 -1.571 0.873 1.00 0.79 H new ATOM 0 HE2 PHE B 24 -4.709 -5.540 0.700 1.00 1.35 H new ATOM 0 HZ PHE B 24 -4.409 -3.166 1.241 1.00 0.83 H new ATOM 682 N TYR B 25 -7.368 -4.879 -4.234 1.00 1.08 N ATOM 683 CA TYR B 25 -6.427 -5.585 -5.197 1.00 1.76 C ATOM 684 C TYR B 25 -5.485 -6.791 -4.782 1.00 1.90 C ATOM 685 O TYR B 25 -4.371 -6.905 -5.257 1.00 2.63 O ATOM 686 CB TYR B 25 -5.592 -4.418 -5.803 1.00 2.22 C ATOM 687 CG TYR B 25 -4.456 -3.945 -4.862 1.00 2.33 C ATOM 688 CD1 TYR B 25 -4.628 -3.727 -3.499 1.00 1.43 C ATOM 689 CD2 TYR B 25 -3.209 -3.731 -5.407 1.00 3.46 C ATOM 690 CE1 TYR B 25 -3.573 -3.305 -2.704 1.00 1.56 C ATOM 691 CE2 TYR B 25 -2.170 -3.310 -4.602 1.00 3.66 C ATOM 692 CZ TYR B 25 -2.348 -3.102 -3.279 1.00 2.72 C ATOM 693 OH TYR B 25 -1.257 -2.688 -2.570 1.00 3.02 O ATOM 0 H TYR B 25 -7.724 -4.015 -4.643 1.00 1.08 H new ATOM 0 HA TYR B 25 -7.082 -6.166 -5.846 1.00 1.76 H new ATOM 0 HB2 TYR B 25 -5.162 -4.739 -6.752 1.00 2.22 H new ATOM 0 HB3 TYR B 25 -6.252 -3.578 -6.020 1.00 2.22 H new ATOM 0 HD1 TYR B 25 -5.598 -3.889 -3.053 1.00 1.43 H new ATOM 0 HD2 TYR B 25 -3.045 -3.892 -6.462 1.00 3.46 H new ATOM 0 HE1 TYR B 25 -3.716 -3.139 -1.646 1.00 1.56 H new ATOM 0 HE2 TYR B 25 -1.196 -3.144 -5.038 1.00 3.66 H new ATOM 0 HH TYR B 25 -0.750 -2.037 -3.099 1.00 3.02 H new ATOM 703 N THR B 26 -5.928 -7.684 -3.943 1.00 1.53 N ATOM 704 CA THR B 26 -5.139 -8.901 -3.442 1.00 1.66 C ATOM 705 C THR B 26 -3.609 -8.981 -3.685 1.00 1.57 C ATOM 706 O THR B 26 -3.049 -9.930 -4.202 1.00 1.57 O ATOM 707 CB THR B 26 -5.792 -10.141 -4.043 1.00 2.01 C ATOM 708 OG1 THR B 26 -5.929 -9.837 -5.419 1.00 2.42 O ATOM 709 CG2 THR B 26 -7.231 -10.190 -3.615 1.00 1.73 C ATOM 0 H THR B 26 -6.866 -7.634 -3.546 1.00 1.53 H new ATOM 0 HA THR B 26 -5.193 -8.812 -2.357 1.00 1.66 H new ATOM 0 HB THR B 26 -5.229 -11.036 -3.780 1.00 2.01 H new ATOM 0 HG1 THR B 26 -6.345 -10.594 -5.882 1.00 2.42 H new ATOM 0 HG21 THR B 26 -7.707 -11.074 -4.040 1.00 1.73 H new ATOM 0 HG22 THR B 26 -7.286 -10.236 -2.527 1.00 1.73 H new ATOM 0 HG23 THR B 26 -7.746 -9.296 -3.967 1.00 1.73 H new ATOM 717 N PRO B 27 -2.942 -7.943 -3.265 1.00 1.55 N ATOM 718 CA PRO B 27 -1.699 -7.479 -3.948 1.00 1.95 C ATOM 719 C PRO B 27 -0.425 -8.333 -3.791 1.00 1.92 C ATOM 720 O PRO B 27 0.483 -8.220 -4.591 1.00 3.21 O ATOM 721 CB PRO B 27 -1.604 -6.083 -3.394 1.00 2.13 C ATOM 722 CG PRO B 27 -2.029 -6.255 -1.912 1.00 1.42 C ATOM 723 CD PRO B 27 -3.312 -7.091 -2.089 1.00 1.30 C ATOM 0 HA PRO B 27 -1.765 -7.552 -5.034 1.00 1.95 H new ATOM 0 HB2 PRO B 27 -0.593 -5.685 -3.478 1.00 2.13 H new ATOM 0 HB3 PRO B 27 -2.263 -5.395 -3.924 1.00 2.13 H new ATOM 0 HG2 PRO B 27 -1.274 -6.773 -1.321 1.00 1.42 H new ATOM 0 HG3 PRO B 27 -2.219 -5.301 -1.421 1.00 1.42 H new ATOM 0 HD2 PRO B 27 -3.541 -7.686 -1.205 1.00 1.30 H new ATOM 0 HD3 PRO B 27 -4.184 -6.469 -2.289 1.00 1.30 H new ATOM 731 N LYS B 28 -0.432 -9.174 -2.790 1.00 0.87 N ATOM 732 CA LYS B 28 0.679 -10.129 -2.371 1.00 0.52 C ATOM 733 C LYS B 28 2.159 -9.701 -2.684 1.00 0.28 C ATOM 734 O LYS B 28 2.963 -9.617 -1.782 1.00 1.44 O ATOM 735 CB LYS B 28 0.368 -11.571 -2.983 1.00 0.56 C ATOM 736 CG LYS B 28 0.865 -11.837 -4.407 1.00 1.32 C ATOM 737 CD LYS B 28 -0.088 -11.180 -5.412 1.00 2.23 C ATOM 738 CE LYS B 28 0.639 -11.073 -6.743 1.00 3.18 C ATOM 739 NZ LYS B 28 1.527 -9.885 -6.624 1.00 3.25 N ATOM 0 H LYS B 28 -1.244 -9.252 -2.177 1.00 0.87 H new ATOM 0 HA LYS B 28 0.657 -10.124 -1.281 1.00 0.52 H new ATOM 0 HB2 LYS B 28 0.805 -12.321 -2.324 1.00 0.56 H new ATOM 0 HB3 LYS B 28 -0.711 -11.722 -2.966 1.00 0.56 H new ATOM 0 HG2 LYS B 28 1.872 -11.440 -4.532 1.00 1.32 H new ATOM 0 HG3 LYS B 28 0.920 -12.910 -4.590 1.00 1.32 H new ATOM 0 HD2 LYS B 28 -0.997 -11.772 -5.520 1.00 2.23 H new ATOM 0 HD3 LYS B 28 -0.391 -10.193 -5.062 1.00 2.23 H new ATOM 0 HE2 LYS B 28 1.217 -11.975 -6.947 1.00 3.18 H new ATOM 0 HE3 LYS B 28 -0.066 -10.954 -7.566 1.00 3.18 H new ATOM 0 HZ1 LYS B 28 1.668 -9.461 -7.563 1.00 3.25 H new ATOM 0 HZ2 LYS B 28 1.089 -9.186 -5.991 1.00 3.25 H new ATOM 0 HZ3 LYS B 28 2.446 -10.176 -6.234 1.00 3.25 H new ATOM 753 N THR B 29 2.469 -9.461 -3.922 1.00 1.56 N ATOM 754 CA THR B 29 3.805 -9.032 -4.411 1.00 1.57 C ATOM 755 C THR B 29 3.771 -8.017 -5.593 1.00 2.90 C ATOM 756 O THR B 29 4.171 -6.922 -5.302 1.00 3.32 O ATOM 757 CB THR B 29 4.650 -10.245 -4.838 1.00 2.38 C ATOM 758 OG1 THR B 29 3.990 -10.957 -5.876 1.00 3.24 O ATOM 759 CG2 THR B 29 4.799 -11.239 -3.729 1.00 2.54 C ATOM 760 OXT THR B 29 3.389 -8.264 -6.725 1.00 3.89 O ATOM 0 H THR B 29 1.788 -9.554 -4.676 1.00 1.56 H new ATOM 0 HA THR B 29 4.253 -8.519 -3.560 1.00 1.57 H new ATOM 0 HB THR B 29 5.617 -9.846 -5.143 1.00 2.38 H new ATOM 0 HG1 THR B 29 4.535 -11.726 -6.143 1.00 3.24 H new ATOM 0 HG21 THR B 29 5.402 -12.079 -4.072 1.00 2.54 H new ATOM 0 HG22 THR B 29 5.288 -10.765 -2.878 1.00 2.54 H new ATOM 0 HG23 THR B 29 3.815 -11.598 -3.427 1.00 2.54 H new TER 768 THR B 29