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 26 THR OG1 : rot -80:sc= 1.6 USER MOD Set 1.2: B 28 LYS NZ :NH3+ -172:sc= 0.498 (180deg=0.0742) USER MOD Set 2.1: B 4 GLN : amide:sc= -3.34! K(o=-2.3!,f=-3.6) USER MOD Set 2.2: B 10 HIS : no HE2:sc= 1.05 K(o=-2.3,f=-10!) USER MOD Set 3.1: A 14 TYR OH : rot 59:sc= 0.677 USER MOD Set 3.2: A 18 ASN : amide:sc= -4.55! X(o=-3.9!,f=-4.1) USER MOD Set 4.1: A 5 GLN : amide:sc= 0.0269 K(o=-0.84,f=-7.1!) USER MOD Set 4.2: A 9 SER OG : rot 171:sc= 0.715 USER MOD Set 4.3: A 12 SER OG : rot 180:sc= -0.116 USER MOD Set 4.4: A 15 GLN : amide:sc= -1.79! X(o=-0.84!,f=-0.97) USER MOD Set 4.5: A 19 TYR OH : rot 98:sc= 0.324 USER MOD Single : A 1 GLY N :NH3+ -130:sc= -11.1! (180deg=-19.3!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.28 K(o=-0.28,f=-0.9) USER MOD Single : B 1 PHE N :NH3+ 143:sc= -1.19 (180deg=-3.34!) USER MOD Single : B 3 ASN : amide:sc= -0.0814 X(o=-0.081,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -8.01! C(o=-8!,f=-9.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0466 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot 120:sc= -2.76! USER MOD Single : B 29 THR OG1 : rot 42:sc= 0.586 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.872 -6.916 -7.529 1.00 1.39 N ATOM 2 CA GLY A 1 5.264 -5.674 -8.094 1.00 0.80 C ATOM 3 C GLY A 1 4.655 -4.612 -7.129 1.00 0.60 C ATOM 4 O GLY A 1 5.300 -3.698 -6.650 1.00 0.77 O ATOM 0 H1 GLY A 1 6.817 -7.057 -7.939 1.00 1.39 H new ATOM 0 H2 GLY A 1 5.953 -6.824 -6.496 1.00 1.39 H new ATOM 0 H3 GLY A 1 5.270 -7.732 -7.758 1.00 1.39 H new ATOM 0 HA2 GLY A 1 6.031 -5.175 -8.687 1.00 0.80 H new ATOM 0 HA3 GLY A 1 4.476 -5.980 -8.783 1.00 0.80 H new ATOM 10 N ILE A 2 3.395 -4.782 -6.841 1.00 0.95 N ATOM 11 CA ILE A 2 2.619 -3.850 -5.942 1.00 0.82 C ATOM 12 C ILE A 2 3.160 -3.736 -4.473 1.00 0.60 C ATOM 13 O ILE A 2 3.677 -2.712 -4.025 1.00 0.46 O ATOM 14 CB ILE A 2 1.139 -4.403 -6.091 1.00 1.08 C ATOM 15 CG1 ILE A 2 0.083 -3.352 -5.739 1.00 0.91 C ATOM 16 CG2 ILE A 2 0.847 -5.680 -5.271 1.00 1.63 C ATOM 17 CD1 ILE A 2 -0.090 -2.431 -6.966 1.00 1.43 C ATOM 0 H ILE A 2 2.840 -5.558 -7.202 1.00 0.95 H new ATOM 0 HA ILE A 2 2.706 -2.803 -6.231 1.00 0.82 H new ATOM 0 HB ILE A 2 1.072 -4.661 -7.148 1.00 1.08 H new ATOM 0 HG12 ILE A 2 -0.862 -3.830 -5.484 1.00 0.91 H new ATOM 0 HG13 ILE A 2 0.393 -2.775 -4.868 1.00 0.91 H new ATOM 0 HG21 ILE A 2 -0.186 -5.988 -5.432 1.00 1.63 H new ATOM 0 HG22 ILE A 2 1.517 -6.478 -5.590 1.00 1.63 H new ATOM 0 HG23 ILE A 2 1.004 -5.476 -4.212 1.00 1.63 H new ATOM 0 HD11 ILE A 2 -0.838 -1.669 -6.747 1.00 1.43 H new ATOM 0 HD12 ILE A 2 0.861 -1.950 -7.197 1.00 1.43 H new ATOM 0 HD13 ILE A 2 -0.415 -3.022 -7.822 1.00 1.43 H new ATOM 29 N VAL A 3 3.050 -4.800 -3.725 1.00 0.85 N ATOM 30 CA VAL A 3 3.557 -4.729 -2.322 1.00 1.01 C ATOM 31 C VAL A 3 5.044 -4.516 -2.424 1.00 0.71 C ATOM 32 O VAL A 3 5.584 -3.696 -1.724 1.00 0.68 O ATOM 33 CB VAL A 3 3.191 -6.050 -1.561 1.00 1.55 C ATOM 34 CG1 VAL A 3 3.629 -7.268 -2.330 1.00 0.69 C ATOM 35 CG2 VAL A 3 3.970 -6.099 -0.249 1.00 2.86 C ATOM 0 H VAL A 3 2.644 -5.691 -4.011 1.00 0.85 H new ATOM 0 HA VAL A 3 3.106 -3.915 -1.755 1.00 1.01 H new ATOM 0 HB VAL A 3 2.110 -6.052 -1.418 1.00 1.55 H new ATOM 0 HG11 VAL A 3 3.360 -8.166 -1.774 1.00 0.69 H new ATOM 0 HG12 VAL A 3 3.136 -7.282 -3.302 1.00 0.69 H new ATOM 0 HG13 VAL A 3 4.709 -7.240 -2.472 1.00 0.69 H new ATOM 0 HG21 VAL A 3 3.722 -7.015 0.288 1.00 2.86 H new ATOM 0 HG22 VAL A 3 5.039 -6.080 -0.460 1.00 2.86 H new ATOM 0 HG23 VAL A 3 3.706 -5.237 0.363 1.00 2.86 H new ATOM 45 N GLU A 4 5.662 -5.253 -3.295 1.00 0.64 N ATOM 46 CA GLU A 4 7.132 -5.178 -3.562 1.00 0.56 C ATOM 47 C GLU A 4 7.474 -3.669 -3.436 1.00 0.51 C ATOM 48 O GLU A 4 8.346 -3.234 -2.708 1.00 0.46 O ATOM 49 CB GLU A 4 7.229 -5.775 -4.927 1.00 1.17 C ATOM 50 CG GLU A 4 8.610 -5.710 -5.609 1.00 0.95 C ATOM 51 CD GLU A 4 8.407 -6.397 -6.927 1.00 0.97 C ATOM 52 OE1 GLU A 4 8.345 -7.608 -6.901 1.00 1.52 O ATOM 53 OE2 GLU A 4 8.258 -5.720 -7.921 1.00 1.93 O ATOM 0 H GLU A 4 5.183 -5.947 -3.869 1.00 0.64 H new ATOM 0 HA GLU A 4 7.830 -5.700 -2.907 1.00 0.56 H new ATOM 0 HB2 GLU A 4 6.928 -6.821 -4.864 1.00 1.17 H new ATOM 0 HB3 GLU A 4 6.506 -5.274 -5.571 1.00 1.17 H new ATOM 0 HG2 GLU A 4 8.938 -4.679 -5.744 1.00 0.95 H new ATOM 0 HG3 GLU A 4 9.372 -6.212 -5.012 1.00 0.95 H new ATOM 60 N GLN A 5 6.699 -2.907 -4.169 1.00 0.57 N ATOM 61 CA GLN A 5 6.859 -1.432 -4.177 1.00 0.56 C ATOM 62 C GLN A 5 6.715 -0.842 -2.733 1.00 0.49 C ATOM 63 O GLN A 5 7.588 -0.206 -2.166 1.00 0.48 O ATOM 64 CB GLN A 5 5.783 -0.810 -5.045 1.00 0.69 C ATOM 65 CG GLN A 5 6.309 0.592 -5.476 1.00 0.82 C ATOM 66 CD GLN A 5 7.394 0.306 -6.478 1.00 0.96 C ATOM 67 OE1 GLN A 5 8.580 0.350 -6.253 1.00 1.70 O ATOM 68 NE2 GLN A 5 6.993 -0.022 -7.636 1.00 2.31 N ATOM 0 H GLN A 5 5.952 -3.257 -4.769 1.00 0.57 H new ATOM 0 HA GLN A 5 7.852 -1.206 -4.564 1.00 0.56 H new ATOM 0 HB2 GLN A 5 5.582 -1.432 -5.917 1.00 0.69 H new ATOM 0 HB3 GLN A 5 4.846 -0.719 -4.495 1.00 0.69 H new ATOM 0 HG2 GLN A 5 5.514 1.194 -5.915 1.00 0.82 H new ATOM 0 HG3 GLN A 5 6.696 1.149 -4.622 1.00 0.82 H new ATOM 0 HE21 GLN A 5 5.994 -0.062 -7.837 1.00 2.31 H new ATOM 0 HE22 GLN A 5 7.670 -0.245 -8.366 1.00 2.31 H new ATOM 77 N CYS A 6 5.555 -1.123 -2.191 1.00 0.47 N ATOM 78 CA CYS A 6 5.178 -0.647 -0.799 1.00 0.45 C ATOM 79 C CYS A 6 5.709 -1.451 0.427 1.00 0.52 C ATOM 80 O CYS A 6 5.310 -1.292 1.560 1.00 1.02 O ATOM 81 CB CYS A 6 3.639 -0.569 -0.891 1.00 0.58 C ATOM 82 SG CYS A 6 2.744 0.402 0.340 1.00 1.25 S ATOM 0 H CYS A 6 4.832 -1.672 -2.655 1.00 0.47 H new ATOM 0 HA CYS A 6 5.673 0.297 -0.569 1.00 0.45 H new ATOM 0 HB2 CYS A 6 3.387 -0.170 -1.874 1.00 0.58 H new ATOM 0 HB3 CYS A 6 3.254 -1.588 -0.852 1.00 0.58 H new ATOM 87 N CYS A 7 6.626 -2.321 0.170 1.00 0.60 N ATOM 88 CA CYS A 7 7.293 -3.179 1.164 1.00 0.48 C ATOM 89 C CYS A 7 8.804 -2.892 1.045 1.00 0.46 C ATOM 90 O CYS A 7 9.511 -2.788 2.020 1.00 0.45 O ATOM 91 CB CYS A 7 6.893 -4.603 0.836 1.00 0.50 C ATOM 92 SG CYS A 7 7.751 -5.918 1.731 1.00 0.60 S ATOM 0 H CYS A 7 6.967 -2.482 -0.778 1.00 0.60 H new ATOM 0 HA CYS A 7 7.012 -2.996 2.201 1.00 0.48 H new ATOM 0 HB2 CYS A 7 5.824 -4.707 1.022 1.00 0.50 H new ATOM 0 HB3 CYS A 7 7.047 -4.762 -0.231 1.00 0.50 H new ATOM 97 N THR A 8 9.277 -2.763 -0.160 1.00 0.55 N ATOM 98 CA THR A 8 10.732 -2.460 -0.392 1.00 0.62 C ATOM 99 C THR A 8 10.803 -1.004 -0.877 1.00 0.77 C ATOM 100 O THR A 8 10.511 -0.143 -0.079 1.00 1.59 O ATOM 101 CB THR A 8 11.313 -3.402 -1.457 1.00 0.77 C ATOM 102 OG1 THR A 8 11.272 -4.681 -0.856 1.00 0.79 O ATOM 103 CG2 THR A 8 12.815 -3.232 -1.538 1.00 0.71 C ATOM 0 H THR A 8 8.719 -2.854 -1.009 1.00 0.55 H new ATOM 0 HA THR A 8 11.311 -2.602 0.520 1.00 0.62 H new ATOM 0 HB THR A 8 10.794 -3.243 -2.402 1.00 0.77 H new ATOM 0 HG1 THR A 8 11.629 -5.347 -1.480 1.00 0.79 H new ATOM 0 HG21 THR A 8 13.217 -3.904 -2.296 1.00 0.71 H new ATOM 0 HG22 THR A 8 13.051 -2.202 -1.805 1.00 0.71 H new ATOM 0 HG23 THR A 8 13.260 -3.467 -0.571 1.00 0.71 H new ATOM 111 N SER A 9 11.145 -0.724 -2.106 1.00 1.07 N ATOM 112 CA SER A 9 11.243 0.690 -2.664 1.00 1.06 C ATOM 113 C SER A 9 10.896 1.921 -1.794 1.00 1.20 C ATOM 114 O SER A 9 11.723 2.793 -1.644 1.00 2.38 O ATOM 115 CB SER A 9 10.367 0.798 -3.899 1.00 0.81 C ATOM 116 OG SER A 9 10.839 -0.240 -4.752 1.00 1.06 O ATOM 0 H SER A 9 11.375 -1.444 -2.791 1.00 1.07 H new ATOM 0 HA SER A 9 12.321 0.766 -2.807 1.00 1.06 H new ATOM 0 HB2 SER A 9 9.314 0.664 -3.653 1.00 0.81 H new ATOM 0 HB3 SER A 9 10.462 1.776 -4.371 1.00 0.81 H new ATOM 0 HG SER A 9 10.230 -0.340 -5.514 1.00 1.06 H new ATOM 122 N ILE A 10 9.680 1.885 -1.301 1.00 0.73 N ATOM 123 CA ILE A 10 8.862 2.788 -0.434 1.00 0.60 C ATOM 124 C ILE A 10 7.500 3.074 -1.096 1.00 0.74 C ATOM 125 O ILE A 10 7.306 2.980 -2.290 1.00 1.48 O ATOM 126 CB ILE A 10 9.633 4.061 -0.218 1.00 0.50 C ATOM 127 CG1 ILE A 10 10.798 3.984 0.780 1.00 0.45 C ATOM 128 CG2 ILE A 10 8.807 5.260 0.139 1.00 0.70 C ATOM 129 CD1 ILE A 10 10.587 2.790 1.653 1.00 1.00 C ATOM 0 H ILE A 10 9.111 1.070 -1.531 1.00 0.73 H new ATOM 0 HA ILE A 10 8.667 2.313 0.527 1.00 0.60 H new ATOM 0 HB ILE A 10 10.044 4.191 -1.219 1.00 0.50 H new ATOM 0 HG12 ILE A 10 11.747 3.905 0.251 1.00 0.45 H new ATOM 0 HG13 ILE A 10 10.844 4.892 1.382 1.00 0.45 H new ATOM 0 HG21 ILE A 10 9.458 6.124 0.273 1.00 0.70 H new ATOM 0 HG22 ILE A 10 8.095 5.463 -0.661 1.00 0.70 H new ATOM 0 HG23 ILE A 10 8.266 5.066 1.065 1.00 0.70 H new ATOM 0 HD11 ILE A 10 11.404 2.715 2.371 1.00 1.00 H new ATOM 0 HD12 ILE A 10 9.643 2.892 2.187 1.00 1.00 H new ATOM 0 HD13 ILE A 10 10.561 1.890 1.039 1.00 1.00 H new ATOM 141 N CYS A 11 6.580 3.439 -0.258 1.00 0.46 N ATOM 142 CA CYS A 11 5.191 3.755 -0.711 1.00 0.52 C ATOM 143 C CYS A 11 4.889 5.285 -0.702 1.00 0.92 C ATOM 144 O CYS A 11 5.769 6.137 -0.738 1.00 1.68 O ATOM 145 CB CYS A 11 4.278 2.953 0.240 1.00 0.92 C ATOM 146 SG CYS A 11 2.725 2.283 -0.399 1.00 0.91 S ATOM 0 H CYS A 11 6.729 3.536 0.746 1.00 0.46 H new ATOM 0 HA CYS A 11 5.029 3.474 -1.752 1.00 0.52 H new ATOM 0 HB2 CYS A 11 4.861 2.119 0.631 1.00 0.92 H new ATOM 0 HB3 CYS A 11 4.036 3.597 1.086 1.00 0.92 H new ATOM 151 N SER A 12 3.635 5.613 -0.655 1.00 0.66 N ATOM 152 CA SER A 12 3.139 7.016 -0.634 1.00 1.00 C ATOM 153 C SER A 12 1.629 6.985 -0.762 1.00 0.64 C ATOM 154 O SER A 12 1.051 5.995 -1.147 1.00 0.44 O ATOM 155 CB SER A 12 3.676 7.882 -1.831 1.00 1.56 C ATOM 156 OG SER A 12 3.079 7.352 -3.014 1.00 2.68 O ATOM 0 H SER A 12 2.886 4.921 -0.629 1.00 0.66 H new ATOM 0 HA SER A 12 3.487 7.463 0.297 1.00 1.00 H new ATOM 0 HB2 SER A 12 3.412 8.931 -1.700 1.00 1.56 H new ATOM 0 HB3 SER A 12 4.763 7.832 -1.889 1.00 1.56 H new ATOM 0 HG SER A 12 3.384 7.864 -3.792 1.00 2.68 H new ATOM 162 N LEU A 13 1.048 8.084 -0.410 1.00 0.66 N ATOM 163 CA LEU A 13 -0.429 8.273 -0.475 1.00 0.57 C ATOM 164 C LEU A 13 -0.830 7.766 -1.888 1.00 0.61 C ATOM 165 O LEU A 13 -1.543 6.800 -2.065 1.00 0.54 O ATOM 166 CB LEU A 13 -0.706 9.795 -0.247 1.00 0.72 C ATOM 167 CG LEU A 13 -0.263 10.305 1.158 1.00 0.70 C ATOM 168 CD1 LEU A 13 1.219 10.701 1.229 1.00 1.74 C ATOM 169 CD2 LEU A 13 -1.075 11.555 1.477 1.00 1.31 C ATOM 0 H LEU A 13 1.553 8.899 -0.063 1.00 0.66 H new ATOM 0 HA LEU A 13 -1.007 7.732 0.274 1.00 0.57 H new ATOM 0 HB2 LEU A 13 -0.186 10.369 -1.014 1.00 0.72 H new ATOM 0 HB3 LEU A 13 -1.772 9.985 -0.374 1.00 0.72 H new ATOM 0 HG LEU A 13 -0.424 9.488 1.861 1.00 0.70 H new ATOM 0 HD11 LEU A 13 1.456 11.046 2.236 1.00 1.74 H new ATOM 0 HD12 LEU A 13 1.838 9.838 0.986 1.00 1.74 H new ATOM 0 HD13 LEU A 13 1.416 11.501 0.516 1.00 1.74 H new ATOM 0 HD21 LEU A 13 -0.787 11.936 2.457 1.00 1.31 H new ATOM 0 HD22 LEU A 13 -0.883 12.316 0.721 1.00 1.31 H new ATOM 0 HD23 LEU A 13 -2.137 11.308 1.482 1.00 1.31 H new ATOM 181 N TYR A 14 -0.282 8.468 -2.847 1.00 0.81 N ATOM 182 CA TYR A 14 -0.504 8.166 -4.297 1.00 0.90 C ATOM 183 C TYR A 14 -0.400 6.644 -4.504 1.00 0.72 C ATOM 184 O TYR A 14 -1.187 6.029 -5.187 1.00 0.80 O ATOM 185 CB TYR A 14 0.572 8.965 -5.098 1.00 1.09 C ATOM 186 CG TYR A 14 0.728 8.340 -6.489 1.00 2.44 C ATOM 187 CD1 TYR A 14 1.531 7.230 -6.642 1.00 3.26 C ATOM 188 CD2 TYR A 14 0.068 8.844 -7.588 1.00 4.18 C ATOM 189 CE1 TYR A 14 1.669 6.633 -7.874 1.00 5.27 C ATOM 190 CE2 TYR A 14 0.216 8.236 -8.824 1.00 5.89 C ATOM 191 CZ TYR A 14 1.013 7.132 -8.962 1.00 6.36 C ATOM 192 OH TYR A 14 1.159 6.499 -10.169 1.00 8.38 O ATOM 0 H TYR A 14 0.331 9.266 -2.680 1.00 0.81 H new ATOM 0 HA TYR A 14 -1.492 8.466 -4.647 1.00 0.90 H new ATOM 0 HB2 TYR A 14 0.276 10.010 -5.186 1.00 1.09 H new ATOM 0 HB3 TYR A 14 1.525 8.947 -4.569 1.00 1.09 H new ATOM 0 HD1 TYR A 14 2.056 6.826 -5.789 1.00 3.26 H new ATOM 0 HD2 TYR A 14 -0.565 9.713 -7.486 1.00 4.18 H new ATOM 0 HE1 TYR A 14 2.301 5.764 -7.981 1.00 5.27 H new ATOM 0 HE2 TYR A 14 -0.301 8.636 -9.684 1.00 5.89 H new ATOM 0 HH TYR A 14 0.858 5.570 -10.089 1.00 8.38 H new ATOM 202 N GLN A 15 0.608 6.066 -3.906 1.00 0.55 N ATOM 203 CA GLN A 15 0.817 4.589 -4.017 1.00 0.40 C ATOM 204 C GLN A 15 -0.494 3.892 -3.567 1.00 0.27 C ATOM 205 O GLN A 15 -1.167 3.222 -4.331 1.00 0.36 O ATOM 206 CB GLN A 15 2.010 4.225 -3.097 1.00 0.45 C ATOM 207 CG GLN A 15 2.860 3.114 -3.785 1.00 0.28 C ATOM 208 CD GLN A 15 3.540 3.660 -5.029 1.00 1.04 C ATOM 209 OE1 GLN A 15 3.974 2.956 -5.907 1.00 1.38 O ATOM 210 NE2 GLN A 15 3.669 4.927 -5.175 1.00 1.97 N ATOM 0 H GLN A 15 1.302 6.556 -3.341 1.00 0.55 H new ATOM 0 HA GLN A 15 1.045 4.267 -5.033 1.00 0.40 H new ATOM 0 HB2 GLN A 15 2.623 5.106 -2.909 1.00 0.45 H new ATOM 0 HB3 GLN A 15 1.647 3.877 -2.130 1.00 0.45 H new ATOM 0 HG2 GLN A 15 3.610 2.738 -3.089 1.00 0.28 H new ATOM 0 HG3 GLN A 15 2.221 2.272 -4.052 1.00 0.28 H new ATOM 0 HE21 GLN A 15 3.317 5.561 -4.458 1.00 1.97 H new ATOM 0 HE22 GLN A 15 4.124 5.301 -6.008 1.00 1.97 H new ATOM 219 N LEU A 16 -0.796 4.097 -2.314 1.00 0.27 N ATOM 220 CA LEU A 16 -2.017 3.520 -1.685 1.00 0.40 C ATOM 221 C LEU A 16 -3.194 3.630 -2.675 1.00 0.57 C ATOM 222 O LEU A 16 -3.810 2.650 -3.029 1.00 0.67 O ATOM 223 CB LEU A 16 -2.305 4.287 -0.373 1.00 0.41 C ATOM 224 CG LEU A 16 -1.092 4.151 0.542 1.00 0.46 C ATOM 225 CD1 LEU A 16 -1.317 5.020 1.776 1.00 0.95 C ATOM 226 CD2 LEU A 16 -0.901 2.731 1.023 1.00 1.15 C ATOM 0 H LEU A 16 -0.227 4.659 -1.681 1.00 0.27 H new ATOM 0 HA LEU A 16 -1.874 2.466 -1.446 1.00 0.40 H new ATOM 0 HB2 LEU A 16 -2.505 5.338 -0.584 1.00 0.41 H new ATOM 0 HB3 LEU A 16 -3.194 3.885 0.114 1.00 0.41 H new ATOM 0 HG LEU A 16 -0.212 4.454 -0.026 1.00 0.46 H new ATOM 0 HD11 LEU A 16 -0.459 4.935 2.442 1.00 0.95 H new ATOM 0 HD12 LEU A 16 -1.439 6.060 1.472 1.00 0.95 H new ATOM 0 HD13 LEU A 16 -2.215 4.687 2.297 1.00 0.95 H new ATOM 0 HD21 LEU A 16 -0.026 2.681 1.671 1.00 1.15 H new ATOM 0 HD22 LEU A 16 -1.783 2.413 1.579 1.00 1.15 H new ATOM 0 HD23 LEU A 16 -0.756 2.073 0.166 1.00 1.15 H new ATOM 238 N GLU A 17 -3.418 4.840 -3.079 1.00 0.66 N ATOM 239 CA GLU A 17 -4.489 5.240 -4.035 1.00 0.84 C ATOM 240 C GLU A 17 -4.454 4.547 -5.425 1.00 0.79 C ATOM 241 O GLU A 17 -5.392 3.899 -5.836 1.00 0.85 O ATOM 242 CB GLU A 17 -4.366 6.782 -4.158 1.00 1.03 C ATOM 243 CG GLU A 17 -4.446 7.473 -2.735 1.00 1.35 C ATOM 244 CD GLU A 17 -3.815 8.865 -2.674 1.00 1.41 C ATOM 245 OE1 GLU A 17 -3.489 9.419 -3.708 1.00 0.69 O ATOM 246 OE2 GLU A 17 -3.695 9.297 -1.544 1.00 2.44 O ATOM 0 H GLU A 17 -2.858 5.631 -2.760 1.00 0.66 H new ATOM 0 HA GLU A 17 -5.452 4.912 -3.645 1.00 0.84 H new ATOM 0 HB2 GLU A 17 -3.421 7.038 -4.638 1.00 1.03 H new ATOM 0 HB3 GLU A 17 -5.162 7.164 -4.797 1.00 1.03 H new ATOM 0 HG2 GLU A 17 -5.492 7.548 -2.439 1.00 1.35 H new ATOM 0 HG3 GLU A 17 -3.953 6.831 -2.004 1.00 1.35 H new ATOM 253 N ASN A 18 -3.379 4.689 -6.152 1.00 0.73 N ATOM 254 CA ASN A 18 -3.306 4.034 -7.495 1.00 0.86 C ATOM 255 C ASN A 18 -3.147 2.493 -7.401 1.00 0.64 C ATOM 256 O ASN A 18 -3.252 1.797 -8.389 1.00 0.62 O ATOM 257 CB ASN A 18 -2.116 4.702 -8.287 1.00 1.02 C ATOM 258 CG ASN A 18 -0.733 4.167 -7.993 1.00 1.36 C ATOM 259 OD1 ASN A 18 0.166 4.309 -8.785 1.00 1.42 O ATOM 260 ND2 ASN A 18 -0.444 3.550 -6.914 1.00 2.91 N ATOM 0 H ASN A 18 -2.554 5.224 -5.880 1.00 0.73 H new ATOM 0 HA ASN A 18 -4.246 4.187 -8.026 1.00 0.86 H new ATOM 0 HB2 ASN A 18 -2.308 4.587 -9.354 1.00 1.02 H new ATOM 0 HB3 ASN A 18 -2.122 5.771 -8.075 1.00 1.02 H new ATOM 0 HD21 ASN A 18 0.505 3.208 -6.760 1.00 2.91 H new ATOM 0 HD22 ASN A 18 -1.162 3.399 -6.205 1.00 2.91 H new ATOM 267 N TYR A 19 -2.877 2.011 -6.215 1.00 0.48 N ATOM 268 CA TYR A 19 -2.712 0.531 -6.007 1.00 0.30 C ATOM 269 C TYR A 19 -3.948 -0.196 -5.384 1.00 0.62 C ATOM 270 O TYR A 19 -4.380 -1.180 -5.944 1.00 1.47 O ATOM 271 CB TYR A 19 -1.447 0.299 -5.091 1.00 0.36 C ATOM 272 CG TYR A 19 -0.080 0.426 -5.795 1.00 0.46 C ATOM 273 CD1 TYR A 19 0.075 0.816 -7.113 1.00 1.56 C ATOM 274 CD2 TYR A 19 1.058 0.127 -5.069 1.00 0.97 C ATOM 275 CE1 TYR A 19 1.332 0.904 -7.684 1.00 2.12 C ATOM 276 CE2 TYR A 19 2.303 0.219 -5.654 1.00 1.43 C ATOM 277 CZ TYR A 19 2.449 0.605 -6.956 1.00 1.84 C ATOM 278 OH TYR A 19 3.707 0.701 -7.498 1.00 2.53 O ATOM 0 H TYR A 19 -2.762 2.578 -5.375 1.00 0.48 H new ATOM 0 HA TYR A 19 -2.595 0.092 -6.998 1.00 0.30 H new ATOM 0 HB2 TYR A 19 -1.480 1.014 -4.269 1.00 0.36 H new ATOM 0 HB3 TYR A 19 -1.517 -0.696 -4.651 1.00 0.36 H new ATOM 0 HD1 TYR A 19 -0.797 1.055 -7.704 1.00 1.56 H new ATOM 0 HD2 TYR A 19 0.971 -0.181 -4.037 1.00 0.97 H new ATOM 0 HE1 TYR A 19 1.431 1.212 -8.714 1.00 2.12 H new ATOM 0 HE2 TYR A 19 3.180 -0.019 -5.071 1.00 1.43 H new ATOM 0 HH TYR A 19 4.110 1.556 -7.239 1.00 2.53 H new ATOM 288 N CYS A 20 -4.473 0.287 -4.284 1.00 1.11 N ATOM 289 CA CYS A 20 -5.660 -0.317 -3.557 1.00 1.41 C ATOM 290 C CYS A 20 -6.603 -1.304 -4.267 1.00 1.45 C ATOM 291 O CYS A 20 -6.394 -2.484 -4.135 1.00 2.22 O ATOM 292 CB CYS A 20 -6.418 0.882 -3.013 1.00 1.66 C ATOM 293 SG CYS A 20 -6.913 2.127 -4.221 1.00 1.02 S ATOM 0 H CYS A 20 -4.111 1.124 -3.828 1.00 1.11 H new ATOM 0 HA CYS A 20 -5.244 -1.006 -2.822 1.00 1.41 H new ATOM 0 HB2 CYS A 20 -7.313 0.520 -2.507 1.00 1.66 H new ATOM 0 HB3 CYS A 20 -5.798 1.365 -2.258 1.00 1.66 H new ATOM 298 N ASN A 21 -7.586 -0.773 -4.925 1.00 0.85 N ATOM 299 CA ASN A 21 -8.613 -1.520 -5.697 1.00 0.88 C ATOM 300 C ASN A 21 -8.492 -2.984 -6.183 1.00 1.08 C ATOM 301 O ASN A 21 -9.529 -3.629 -6.146 1.00 1.32 O ATOM 302 CB ASN A 21 -8.935 -0.654 -6.886 1.00 0.73 C ATOM 303 CG ASN A 21 -7.801 -0.371 -7.818 1.00 1.13 C ATOM 304 OD1 ASN A 21 -8.003 0.421 -8.712 1.00 1.32 O ATOM 305 ND2 ASN A 21 -6.656 -0.929 -7.698 1.00 1.37 N ATOM 306 OXT ASN A 21 -7.416 -3.381 -6.577 1.00 1.79 O ATOM 0 H ASN A 21 -7.729 0.236 -4.960 1.00 0.85 H new ATOM 0 HA ASN A 21 -9.354 -1.696 -4.917 1.00 0.88 H new ATOM 0 HB2 ASN A 21 -9.734 -1.132 -7.453 1.00 0.73 H new ATOM 0 HB3 ASN A 21 -9.326 0.296 -6.523 1.00 0.73 H new ATOM 0 HD21 ASN A 21 -5.909 -0.707 -8.356 1.00 1.37 H new ATOM 0 HD22 ASN A 21 -6.490 -1.595 -6.944 1.00 1.37 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 7.333 7.822 0.132 1.00 4.06 N ATOM 315 CA PHE B 1 6.735 8.440 1.364 1.00 2.96 C ATOM 316 C PHE B 1 6.241 7.288 2.278 1.00 2.91 C ATOM 317 O PHE B 1 5.338 6.620 1.843 1.00 4.10 O ATOM 318 CB PHE B 1 5.550 9.383 0.937 1.00 2.49 C ATOM 319 CG PHE B 1 4.767 9.864 2.163 1.00 1.36 C ATOM 320 CD1 PHE B 1 3.856 9.034 2.791 1.00 0.52 C ATOM 321 CD2 PHE B 1 4.959 11.133 2.660 1.00 2.36 C ATOM 322 CE1 PHE B 1 3.154 9.461 3.893 1.00 1.24 C ATOM 323 CE2 PHE B 1 4.256 11.561 3.765 1.00 3.24 C ATOM 324 CZ PHE B 1 3.354 10.728 4.381 1.00 2.84 C ATOM 0 H1 PHE B 1 7.106 8.409 -0.696 1.00 4.06 H new ATOM 0 H2 PHE B 1 8.366 7.761 0.241 1.00 4.06 H new ATOM 0 H3 PHE B 1 6.942 6.868 -0.003 1.00 4.06 H new ATOM 0 HA PHE B 1 7.464 9.041 1.908 1.00 2.96 H new ATOM 0 HB2 PHE B 1 5.941 10.241 0.390 1.00 2.49 H new ATOM 0 HB3 PHE B 1 4.882 8.851 0.259 1.00 2.49 H new ATOM 0 HD1 PHE B 1 3.694 8.036 2.410 1.00 0.52 H new ATOM 0 HD2 PHE B 1 5.664 11.797 2.182 1.00 2.36 H new ATOM 0 HE1 PHE B 1 2.447 8.801 4.374 1.00 1.24 H new ATOM 0 HE2 PHE B 1 4.415 12.558 4.149 1.00 3.24 H new ATOM 0 HZ PHE B 1 2.804 11.069 5.246 1.00 2.84 H new ATOM 336 N VAL B 2 6.853 7.130 3.430 1.00 2.17 N ATOM 337 CA VAL B 2 6.600 6.101 4.534 1.00 2.68 C ATOM 338 C VAL B 2 7.924 5.398 4.911 1.00 2.40 C ATOM 339 O VAL B 2 8.117 4.203 4.821 1.00 3.14 O ATOM 340 CB VAL B 2 5.594 4.929 4.175 1.00 4.07 C ATOM 341 CG1 VAL B 2 4.124 5.380 4.144 1.00 4.40 C ATOM 342 CG2 VAL B 2 5.935 4.039 2.947 1.00 4.98 C ATOM 0 H VAL B 2 7.619 7.752 3.688 1.00 2.17 H new ATOM 0 HA VAL B 2 6.159 6.694 5.335 1.00 2.68 H new ATOM 0 HB VAL B 2 5.742 4.261 5.023 1.00 4.07 H new ATOM 0 HG11 VAL B 2 3.488 4.531 3.892 1.00 4.40 H new ATOM 0 HG12 VAL B 2 3.842 5.767 5.123 1.00 4.40 H new ATOM 0 HG13 VAL B 2 3.999 6.162 3.395 1.00 4.40 H new ATOM 0 HG21 VAL B 2 5.162 3.281 2.821 1.00 4.98 H new ATOM 0 HG22 VAL B 2 5.985 4.658 2.052 1.00 4.98 H new ATOM 0 HG23 VAL B 2 6.897 3.553 3.106 1.00 4.98 H new ATOM 352 N ASN B 3 8.823 6.227 5.345 1.00 1.75 N ATOM 353 CA ASN B 3 10.196 5.809 5.773 1.00 2.32 C ATOM 354 C ASN B 3 10.142 4.689 6.863 1.00 2.58 C ATOM 355 O ASN B 3 10.353 4.954 8.028 1.00 3.26 O ATOM 356 CB ASN B 3 10.891 7.093 6.282 1.00 2.76 C ATOM 357 CG ASN B 3 12.344 6.779 6.533 1.00 4.03 C ATOM 358 OD1 ASN B 3 13.158 6.796 5.647 1.00 4.63 O ATOM 359 ND2 ASN B 3 12.744 6.475 7.709 1.00 4.84 N ATOM 0 H ASN B 3 8.659 7.230 5.427 1.00 1.75 H new ATOM 0 HA ASN B 3 10.756 5.370 4.947 1.00 2.32 H new ATOM 0 HB2 ASN B 3 10.797 7.892 5.547 1.00 2.76 H new ATOM 0 HB3 ASN B 3 10.415 7.445 7.197 1.00 2.76 H new ATOM 0 HD21 ASN B 3 13.727 6.256 7.873 1.00 4.84 H new ATOM 0 HD22 ASN B 3 12.080 6.451 8.483 1.00 4.84 H new ATOM 366 N GLN B 4 9.864 3.494 6.416 1.00 2.20 N ATOM 367 CA GLN B 4 9.733 2.256 7.271 1.00 2.41 C ATOM 368 C GLN B 4 9.211 1.020 6.465 1.00 2.14 C ATOM 369 O GLN B 4 9.471 -0.103 6.841 1.00 3.09 O ATOM 370 CB GLN B 4 8.812 2.704 8.420 1.00 2.33 C ATOM 371 CG GLN B 4 8.049 1.527 9.046 1.00 3.41 C ATOM 372 CD GLN B 4 6.653 1.384 8.433 1.00 3.82 C ATOM 373 OE1 GLN B 4 5.796 0.667 8.888 1.00 4.63 O ATOM 374 NE2 GLN B 4 6.334 2.047 7.378 1.00 3.91 N ATOM 0 H GLN B 4 9.711 3.307 5.425 1.00 2.20 H new ATOM 0 HA GLN B 4 10.689 1.893 7.649 1.00 2.41 H new ATOM 0 HB2 GLN B 4 9.407 3.199 9.188 1.00 2.33 H new ATOM 0 HB3 GLN B 4 8.099 3.439 8.046 1.00 2.33 H new ATOM 0 HG2 GLN B 4 8.611 0.605 8.897 1.00 3.41 H new ATOM 0 HG3 GLN B 4 7.963 1.677 10.122 1.00 3.41 H new ATOM 0 HE21 GLN B 4 7.013 2.672 6.943 1.00 3.91 H new ATOM 0 HE22 GLN B 4 5.402 1.948 6.976 1.00 3.91 H new ATOM 383 N HIS B 5 8.500 1.309 5.404 1.00 0.92 N ATOM 384 CA HIS B 5 7.881 0.306 4.454 1.00 0.45 C ATOM 385 C HIS B 5 6.543 -0.274 4.991 1.00 0.30 C ATOM 386 O HIS B 5 6.257 -0.169 6.159 1.00 0.34 O ATOM 387 CB HIS B 5 8.862 -0.846 4.196 1.00 0.47 C ATOM 388 CG HIS B 5 10.192 -0.322 3.729 1.00 0.49 C ATOM 389 ND1 HIS B 5 10.506 -0.076 2.516 1.00 0.19 N ATOM 390 CD2 HIS B 5 11.313 0.013 4.441 1.00 0.90 C ATOM 391 CE1 HIS B 5 11.712 0.377 2.464 1.00 0.45 C ATOM 392 NE2 HIS B 5 12.265 0.450 3.645 1.00 0.88 N ATOM 0 H HIS B 5 8.306 2.273 5.133 1.00 0.92 H new ATOM 0 HA HIS B 5 7.666 0.837 3.527 1.00 0.45 H new ATOM 0 HB2 HIS B 5 8.995 -1.427 5.109 1.00 0.47 H new ATOM 0 HB3 HIS B 5 8.448 -1.520 3.446 1.00 0.47 H new ATOM 0 HD1 HIS B 5 9.896 -0.216 1.711 1.00 0.19 H new ATOM 0 HD2 HIS B 5 11.403 -0.071 5.514 1.00 0.90 H new ATOM 0 HE1 HIS B 5 12.208 0.663 1.548 1.00 0.45 H new ATOM 400 N LEU B 6 5.721 -0.875 4.178 1.00 0.24 N ATOM 401 CA LEU B 6 4.426 -1.428 4.729 1.00 0.32 C ATOM 402 C LEU B 6 4.166 -2.950 4.709 1.00 0.48 C ATOM 403 O LEU B 6 3.683 -3.498 5.680 1.00 1.20 O ATOM 404 CB LEU B 6 3.336 -0.650 3.998 1.00 0.27 C ATOM 405 CG LEU B 6 3.521 0.842 4.315 1.00 0.37 C ATOM 406 CD1 LEU B 6 2.535 1.601 3.475 1.00 1.09 C ATOM 407 CD2 LEU B 6 3.186 1.152 5.773 1.00 1.38 C ATOM 0 H LEU B 6 5.872 -1.012 3.179 1.00 0.24 H new ATOM 0 HA LEU B 6 4.459 -1.289 5.810 1.00 0.32 H new ATOM 0 HB2 LEU B 6 3.401 -0.822 2.924 1.00 0.27 H new ATOM 0 HB3 LEU B 6 2.349 -0.987 4.316 1.00 0.27 H new ATOM 0 HG LEU B 6 4.558 1.115 4.119 1.00 0.37 H new ATOM 0 HD11 LEU B 6 2.635 2.668 3.672 1.00 1.09 H new ATOM 0 HD12 LEU B 6 2.730 1.407 2.420 1.00 1.09 H new ATOM 0 HD13 LEU B 6 1.523 1.280 3.722 1.00 1.09 H new ATOM 0 HD21 LEU B 6 3.328 2.216 5.961 1.00 1.38 H new ATOM 0 HD22 LEU B 6 2.149 0.884 5.973 1.00 1.38 H new ATOM 0 HD23 LEU B 6 3.842 0.577 6.427 1.00 1.38 H new ATOM 419 N CYS B 7 4.485 -3.570 3.614 1.00 0.54 N ATOM 420 CA CYS B 7 4.312 -5.061 3.378 1.00 0.56 C ATOM 421 C CYS B 7 3.105 -5.869 3.996 1.00 0.66 C ATOM 422 O CYS B 7 2.333 -6.462 3.267 1.00 1.65 O ATOM 423 CB CYS B 7 5.647 -5.705 3.808 1.00 0.49 C ATOM 424 SG CYS B 7 6.258 -6.932 2.633 1.00 0.82 S ATOM 0 H CYS B 7 4.886 -3.086 2.811 1.00 0.54 H new ATOM 0 HA CYS B 7 4.039 -5.127 2.325 1.00 0.56 H new ATOM 0 HB2 CYS B 7 6.397 -4.923 3.930 1.00 0.49 H new ATOM 0 HB3 CYS B 7 5.518 -6.177 4.782 1.00 0.49 H new ATOM 429 N GLY B 8 2.948 -5.885 5.294 1.00 0.84 N ATOM 430 CA GLY B 8 1.808 -6.645 5.962 1.00 0.86 C ATOM 431 C GLY B 8 0.726 -5.733 6.557 1.00 0.92 C ATOM 432 O GLY B 8 0.215 -4.875 5.866 1.00 0.95 O ATOM 0 H GLY B 8 3.565 -5.399 5.945 1.00 0.84 H new ATOM 0 HA2 GLY B 8 1.349 -7.310 5.231 1.00 0.86 H new ATOM 0 HA3 GLY B 8 2.216 -7.274 6.753 1.00 0.86 H new ATOM 436 N SER B 9 0.375 -5.932 7.806 1.00 0.95 N ATOM 437 CA SER B 9 -0.683 -5.081 8.500 1.00 1.01 C ATOM 438 C SER B 9 -0.685 -3.628 8.005 1.00 0.92 C ATOM 439 O SER B 9 -1.596 -3.197 7.334 1.00 0.94 O ATOM 440 CB SER B 9 -0.435 -5.101 10.020 1.00 1.09 C ATOM 441 OG SER B 9 -0.355 -6.501 10.284 1.00 0.83 O ATOM 0 H SER B 9 0.778 -6.660 8.397 1.00 0.95 H new ATOM 0 HA SER B 9 -1.657 -5.509 8.261 1.00 1.01 H new ATOM 0 HB2 SER B 9 0.483 -4.581 10.291 1.00 1.09 H new ATOM 0 HB3 SER B 9 -1.246 -4.626 10.573 1.00 1.09 H new ATOM 0 HG SER B 9 -0.194 -6.645 11.240 1.00 0.83 H new ATOM 447 N HIS B 10 0.353 -2.910 8.351 1.00 0.87 N ATOM 448 CA HIS B 10 0.489 -1.483 7.931 1.00 0.80 C ATOM 449 C HIS B 10 0.054 -1.256 6.475 1.00 0.67 C ATOM 450 O HIS B 10 -0.687 -0.355 6.162 1.00 0.64 O ATOM 451 CB HIS B 10 1.956 -1.069 8.110 1.00 0.84 C ATOM 452 CG HIS B 10 2.320 -0.878 9.558 1.00 1.29 C ATOM 453 ND1 HIS B 10 3.471 -0.450 9.920 1.00 1.75 N ATOM 454 CD2 HIS B 10 1.630 -1.063 10.741 1.00 2.07 C ATOM 455 CE1 HIS B 10 3.517 -0.368 11.204 1.00 2.74 C ATOM 456 NE2 HIS B 10 2.395 -0.739 11.764 1.00 3.01 N ATOM 0 H HIS B 10 1.126 -3.260 8.917 1.00 0.87 H new ATOM 0 HA HIS B 10 -0.168 -0.875 8.552 1.00 0.80 H new ATOM 0 HB2 HIS B 10 2.602 -1.829 7.672 1.00 0.84 H new ATOM 0 HB3 HIS B 10 2.139 -0.143 7.566 1.00 0.84 H new ATOM 0 HD1 HIS B 10 4.235 -0.211 9.288 1.00 1.75 H new ATOM 0 HD2 HIS B 10 0.614 -1.420 10.816 1.00 2.07 H new ATOM 0 HE1 HIS B 10 4.383 -0.032 11.755 1.00 2.74 H new ATOM 464 N LEU B 11 0.541 -2.103 5.617 1.00 0.62 N ATOM 465 CA LEU B 11 0.212 -2.011 4.162 1.00 0.55 C ATOM 466 C LEU B 11 -1.286 -2.201 3.873 1.00 0.56 C ATOM 467 O LEU B 11 -1.958 -1.312 3.366 1.00 0.51 O ATOM 468 CB LEU B 11 1.114 -3.083 3.472 1.00 0.55 C ATOM 469 CG LEU B 11 1.048 -2.932 1.985 1.00 0.53 C ATOM 470 CD1 LEU B 11 2.252 -3.570 1.344 1.00 0.48 C ATOM 471 CD2 LEU B 11 -0.133 -3.774 1.482 1.00 0.67 C ATOM 0 H LEU B 11 1.165 -2.871 5.863 1.00 0.62 H new ATOM 0 HA LEU B 11 0.414 -1.015 3.769 1.00 0.55 H new ATOM 0 HB2 LEU B 11 2.144 -2.975 3.811 1.00 0.55 H new ATOM 0 HB3 LEU B 11 0.788 -4.083 3.758 1.00 0.55 H new ATOM 0 HG LEU B 11 0.974 -1.871 1.747 1.00 0.53 H new ATOM 0 HD11 LEU B 11 2.193 -3.454 0.262 1.00 0.48 H new ATOM 0 HD12 LEU B 11 3.158 -3.088 1.712 1.00 0.48 H new ATOM 0 HD13 LEU B 11 2.278 -4.631 1.594 1.00 0.48 H new ATOM 0 HD21 LEU B 11 -0.208 -3.685 0.398 1.00 0.67 H new ATOM 0 HD22 LEU B 11 0.025 -4.819 1.750 1.00 0.67 H new ATOM 0 HD23 LEU B 11 -1.055 -3.417 1.940 1.00 0.67 H new ATOM 483 N VAL B 12 -1.769 -3.365 4.219 1.00 0.64 N ATOM 484 CA VAL B 12 -3.226 -3.643 3.968 1.00 0.68 C ATOM 485 C VAL B 12 -4.060 -2.496 4.562 1.00 0.64 C ATOM 486 O VAL B 12 -4.919 -1.975 3.886 1.00 0.57 O ATOM 487 CB VAL B 12 -3.603 -5.050 4.589 1.00 0.85 C ATOM 488 CG1 VAL B 12 -3.278 -5.170 6.071 1.00 2.81 C ATOM 489 CG2 VAL B 12 -5.116 -5.299 4.444 1.00 1.94 C ATOM 0 H VAL B 12 -1.240 -4.121 4.653 1.00 0.64 H new ATOM 0 HA VAL B 12 -3.438 -3.691 2.900 1.00 0.68 H new ATOM 0 HB VAL B 12 -3.006 -5.779 4.041 1.00 0.85 H new ATOM 0 HG11 VAL B 12 -3.563 -6.160 6.427 1.00 2.81 H new ATOM 0 HG12 VAL B 12 -2.208 -5.025 6.222 1.00 2.81 H new ATOM 0 HG13 VAL B 12 -3.829 -4.412 6.627 1.00 2.81 H new ATOM 0 HG21 VAL B 12 -5.368 -6.269 4.873 1.00 1.94 H new ATOM 0 HG22 VAL B 12 -5.665 -4.517 4.968 1.00 1.94 H new ATOM 0 HG23 VAL B 12 -5.387 -5.288 3.388 1.00 1.94 H new ATOM 499 N GLU B 13 -3.773 -2.133 5.779 1.00 0.75 N ATOM 500 CA GLU B 13 -4.475 -1.033 6.511 1.00 0.80 C ATOM 501 C GLU B 13 -4.380 0.278 5.667 1.00 0.70 C ATOM 502 O GLU B 13 -5.367 0.863 5.244 1.00 0.67 O ATOM 503 CB GLU B 13 -3.742 -1.015 7.850 1.00 0.87 C ATOM 504 CG GLU B 13 -4.593 -0.345 8.930 1.00 1.62 C ATOM 505 CD GLU B 13 -3.872 -0.397 10.275 1.00 2.22 C ATOM 506 OE1 GLU B 13 -3.612 -1.510 10.703 1.00 1.64 O ATOM 507 OE2 GLU B 13 -3.628 0.680 10.780 1.00 3.58 O ATOM 0 H GLU B 13 -3.039 -2.579 6.329 1.00 0.75 H new ATOM 0 HA GLU B 13 -5.546 -1.156 6.673 1.00 0.80 H new ATOM 0 HB2 GLU B 13 -3.502 -2.035 8.151 1.00 0.87 H new ATOM 0 HB3 GLU B 13 -2.797 -0.483 7.744 1.00 0.87 H new ATOM 0 HG2 GLU B 13 -4.793 0.691 8.656 1.00 1.62 H new ATOM 0 HG3 GLU B 13 -5.558 -0.846 9.006 1.00 1.62 H new ATOM 514 N ALA B 14 -3.151 0.687 5.452 1.00 0.66 N ATOM 515 CA ALA B 14 -2.772 1.910 4.659 1.00 0.57 C ATOM 516 C ALA B 14 -3.777 2.101 3.519 1.00 0.53 C ATOM 517 O ALA B 14 -4.541 3.041 3.380 1.00 0.59 O ATOM 518 CB ALA B 14 -1.351 1.684 4.081 1.00 0.41 C ATOM 0 H ALA B 14 -2.341 0.188 5.819 1.00 0.66 H new ATOM 0 HA ALA B 14 -2.781 2.799 5.289 1.00 0.57 H new ATOM 0 HB1 ALA B 14 -1.051 2.557 3.501 1.00 0.41 H new ATOM 0 HB2 ALA B 14 -0.646 1.532 4.898 1.00 0.41 H new ATOM 0 HB3 ALA B 14 -1.356 0.804 3.437 1.00 0.41 H new ATOM 524 N LEU B 15 -3.694 1.084 2.717 1.00 0.43 N ATOM 525 CA LEU B 15 -4.536 0.978 1.525 1.00 0.30 C ATOM 526 C LEU B 15 -5.997 1.027 1.917 1.00 0.40 C ATOM 527 O LEU B 15 -6.722 1.912 1.518 1.00 0.41 O ATOM 528 CB LEU B 15 -4.136 -0.316 0.885 1.00 0.63 C ATOM 529 CG LEU B 15 -2.820 -0.102 0.168 1.00 0.28 C ATOM 530 CD1 LEU B 15 -2.165 -1.453 0.119 1.00 0.28 C ATOM 531 CD2 LEU B 15 -3.185 0.325 -1.227 1.00 0.77 C ATOM 0 H LEU B 15 -3.053 0.302 2.852 1.00 0.43 H new ATOM 0 HA LEU B 15 -4.403 1.802 0.824 1.00 0.30 H new ATOM 0 HB2 LEU B 15 -4.036 -1.098 1.638 1.00 0.63 H new ATOM 0 HB3 LEU B 15 -4.902 -0.646 0.183 1.00 0.63 H new ATOM 0 HG LEU B 15 -2.165 0.631 0.639 1.00 0.28 H new ATOM 0 HD11 LEU B 15 -1.204 -1.373 -0.389 1.00 0.28 H new ATOM 0 HD12 LEU B 15 -2.010 -1.819 1.134 1.00 0.28 H new ATOM 0 HD13 LEU B 15 -2.805 -2.148 -0.424 1.00 0.28 H new ATOM 0 HD21 LEU B 15 -2.277 0.498 -1.804 1.00 0.77 H new ATOM 0 HD22 LEU B 15 -3.775 -0.457 -1.704 1.00 0.77 H new ATOM 0 HD23 LEU B 15 -3.769 1.245 -1.185 1.00 0.77 H new ATOM 543 N TYR B 16 -6.367 0.056 2.700 1.00 0.50 N ATOM 544 CA TYR B 16 -7.756 -0.098 3.206 1.00 0.63 C ATOM 545 C TYR B 16 -8.529 1.189 3.384 1.00 0.57 C ATOM 546 O TYR B 16 -9.642 1.381 2.937 1.00 0.52 O ATOM 547 CB TYR B 16 -7.718 -0.849 4.561 1.00 0.97 C ATOM 548 CG TYR B 16 -8.651 -2.009 4.352 1.00 0.73 C ATOM 549 CD1 TYR B 16 -8.223 -3.067 3.597 1.00 0.89 C ATOM 550 CD2 TYR B 16 -9.916 -2.003 4.871 1.00 2.01 C ATOM 551 CE1 TYR B 16 -9.057 -4.124 3.352 1.00 1.19 C ATOM 552 CE2 TYR B 16 -10.753 -3.066 4.626 1.00 1.81 C ATOM 553 CZ TYR B 16 -10.332 -4.130 3.866 1.00 0.62 C ATOM 554 OH TYR B 16 -11.180 -5.183 3.619 1.00 0.83 O ATOM 0 H TYR B 16 -5.730 -0.672 3.025 1.00 0.50 H new ATOM 0 HA TYR B 16 -8.287 -0.655 2.434 1.00 0.63 H new ATOM 0 HB2 TYR B 16 -6.710 -1.185 4.805 1.00 0.97 H new ATOM 0 HB3 TYR B 16 -8.049 -0.212 5.381 1.00 0.97 H new ATOM 0 HD1 TYR B 16 -7.222 -3.068 3.192 1.00 0.89 H new ATOM 0 HD2 TYR B 16 -10.255 -1.170 5.469 1.00 2.01 H new ATOM 0 HE1 TYR B 16 -8.713 -4.955 2.754 1.00 1.19 H new ATOM 0 HE2 TYR B 16 -11.752 -3.064 5.036 1.00 1.81 H new ATOM 0 HH TYR B 16 -12.040 -5.021 4.060 1.00 0.83 H new ATOM 564 N LEU B 17 -7.855 2.040 4.069 1.00 0.66 N ATOM 565 CA LEU B 17 -8.432 3.356 4.352 1.00 0.81 C ATOM 566 C LEU B 17 -8.236 4.450 3.434 1.00 0.75 C ATOM 567 O LEU B 17 -9.194 5.151 3.174 1.00 0.76 O ATOM 568 CB LEU B 17 -7.933 3.778 5.724 1.00 0.97 C ATOM 569 CG LEU B 17 -9.062 3.536 6.634 1.00 1.98 C ATOM 570 CD1 LEU B 17 -8.551 3.111 8.007 1.00 1.83 C ATOM 571 CD2 LEU B 17 -9.870 4.823 6.797 1.00 3.15 C ATOM 0 H LEU B 17 -6.922 1.880 4.448 1.00 0.66 H new ATOM 0 HA LEU B 17 -9.504 3.184 4.261 1.00 0.81 H new ATOM 0 HB2 LEU B 17 -7.057 3.200 6.020 1.00 0.97 H new ATOM 0 HB3 LEU B 17 -7.639 4.828 5.731 1.00 0.97 H new ATOM 0 HG LEU B 17 -9.685 2.746 6.214 1.00 1.98 H new ATOM 0 HD11 LEU B 17 -9.397 2.935 8.672 1.00 1.83 H new ATOM 0 HD12 LEU B 17 -7.968 2.195 7.911 1.00 1.83 H new ATOM 0 HD13 LEU B 17 -7.922 3.899 8.421 1.00 1.83 H new ATOM 0 HD21 LEU B 17 -10.707 4.644 7.472 1.00 3.15 H new ATOM 0 HD22 LEU B 17 -9.231 5.604 7.210 1.00 3.15 H new ATOM 0 HD23 LEU B 17 -10.248 5.141 5.825 1.00 3.15 H new ATOM 583 N VAL B 18 -7.049 4.618 2.947 1.00 0.75 N ATOM 584 CA VAL B 18 -7.004 5.768 2.044 1.00 0.83 C ATOM 585 C VAL B 18 -7.885 5.480 0.787 1.00 0.69 C ATOM 586 O VAL B 18 -8.433 6.362 0.159 1.00 0.82 O ATOM 587 CB VAL B 18 -5.502 6.033 1.682 1.00 0.94 C ATOM 588 CG1 VAL B 18 -5.387 7.235 0.731 1.00 1.01 C ATOM 589 CG2 VAL B 18 -4.707 6.406 2.946 1.00 1.04 C ATOM 0 H VAL B 18 -6.200 4.076 3.111 1.00 0.75 H new ATOM 0 HA VAL B 18 -7.410 6.665 2.512 1.00 0.83 H new ATOM 0 HB VAL B 18 -5.113 5.125 1.222 1.00 0.94 H new ATOM 0 HG11 VAL B 18 -4.339 7.408 0.488 1.00 1.01 H new ATOM 0 HG12 VAL B 18 -5.943 7.029 -0.184 1.00 1.01 H new ATOM 0 HG13 VAL B 18 -5.798 8.122 1.214 1.00 1.01 H new ATOM 0 HG21 VAL B 18 -3.666 6.587 2.680 1.00 1.04 H new ATOM 0 HG22 VAL B 18 -5.131 7.307 3.390 1.00 1.04 H new ATOM 0 HG23 VAL B 18 -4.761 5.588 3.664 1.00 1.04 H new ATOM 599 N CYS B 19 -7.970 4.213 0.471 1.00 0.53 N ATOM 600 CA CYS B 19 -8.769 3.714 -0.701 1.00 0.51 C ATOM 601 C CYS B 19 -9.581 2.393 -0.566 1.00 0.57 C ATOM 602 O CYS B 19 -10.613 2.242 -1.186 1.00 1.08 O ATOM 603 CB CYS B 19 -7.823 3.556 -1.834 1.00 0.63 C ATOM 604 SG CYS B 19 -8.552 2.899 -3.354 1.00 1.34 S ATOM 0 H CYS B 19 -7.502 3.473 0.995 1.00 0.53 H new ATOM 0 HA CYS B 19 -9.549 4.465 -0.825 1.00 0.51 H new ATOM 0 HB2 CYS B 19 -7.377 4.526 -2.053 1.00 0.63 H new ATOM 0 HB3 CYS B 19 -7.014 2.896 -1.522 1.00 0.63 H new ATOM 609 N GLY B 20 -9.105 1.460 0.229 1.00 0.24 N ATOM 610 CA GLY B 20 -9.776 0.098 0.457 1.00 0.28 C ATOM 611 C GLY B 20 -11.219 0.073 0.082 1.00 0.29 C ATOM 612 O GLY B 20 -11.649 -0.680 -0.763 1.00 0.39 O ATOM 0 H GLY B 20 -8.242 1.577 0.760 1.00 0.24 H new ATOM 0 HA2 GLY B 20 -9.246 -0.660 -0.120 1.00 0.28 H new ATOM 0 HA3 GLY B 20 -9.678 -0.175 1.508 1.00 0.28 H new ATOM 616 N GLU B 21 -11.867 0.936 0.802 1.00 0.28 N ATOM 617 CA GLU B 21 -13.331 1.216 0.699 1.00 0.39 C ATOM 618 C GLU B 21 -13.922 0.830 -0.710 1.00 0.52 C ATOM 619 O GLU B 21 -15.023 0.325 -0.836 1.00 1.16 O ATOM 620 CB GLU B 21 -13.376 2.719 1.113 1.00 0.79 C ATOM 621 CG GLU B 21 -14.814 3.296 0.849 1.00 1.48 C ATOM 622 CD GLU B 21 -15.032 4.719 1.364 1.00 2.23 C ATOM 623 OE1 GLU B 21 -14.202 5.205 2.110 1.00 2.18 O ATOM 624 OE2 GLU B 21 -16.058 5.232 0.962 1.00 3.26 O ATOM 0 H GLU B 21 -11.406 1.503 1.514 1.00 0.28 H new ATOM 0 HA GLU B 21 -13.983 0.615 1.333 1.00 0.39 H new ATOM 0 HB2 GLU B 21 -13.119 2.824 2.167 1.00 0.79 H new ATOM 0 HB3 GLU B 21 -12.636 3.285 0.547 1.00 0.79 H new ATOM 0 HG2 GLU B 21 -15.007 3.278 -0.224 1.00 1.48 H new ATOM 0 HG3 GLU B 21 -15.547 2.638 1.316 1.00 1.48 H new ATOM 631 N ARG B 22 -13.148 1.075 -1.739 1.00 0.37 N ATOM 632 CA ARG B 22 -13.549 0.762 -3.151 1.00 0.42 C ATOM 633 C ARG B 22 -13.013 -0.602 -3.740 1.00 0.53 C ATOM 634 O ARG B 22 -13.728 -1.175 -4.540 1.00 0.81 O ATOM 635 CB ARG B 22 -13.091 1.966 -4.017 1.00 0.57 C ATOM 636 CG ARG B 22 -11.546 2.071 -4.045 1.00 0.92 C ATOM 637 CD ARG B 22 -11.003 1.896 -5.461 1.00 1.56 C ATOM 638 NE ARG B 22 -11.382 0.500 -5.921 1.00 2.32 N ATOM 639 CZ ARG B 22 -11.917 0.246 -7.040 1.00 3.42 C ATOM 640 NH1 ARG B 22 -11.264 0.528 -8.076 1.00 3.59 N ATOM 641 NH2 ARG B 22 -13.057 -0.275 -7.055 1.00 4.61 N ATOM 0 H ARG B 22 -12.222 1.494 -1.657 1.00 0.37 H new ATOM 0 HA ARG B 22 -14.629 0.617 -3.163 1.00 0.42 H new ATOM 0 HB2 ARG B 22 -13.470 1.854 -5.033 1.00 0.57 H new ATOM 0 HB3 ARG B 22 -13.515 2.888 -3.619 1.00 0.57 H new ATOM 0 HG2 ARG B 22 -11.238 3.040 -3.653 1.00 0.92 H new ATOM 0 HG3 ARG B 22 -11.116 1.312 -3.392 1.00 0.92 H new ATOM 0 HD2 ARG B 22 -11.423 2.648 -6.129 1.00 1.56 H new ATOM 0 HD3 ARG B 22 -9.921 2.025 -5.476 1.00 1.56 H new ATOM 0 HE ARG B 22 -11.194 -0.280 -5.291 1.00 2.32 H new ATOM 0 HH11 ARG B 22 -10.337 0.946 -7.997 1.00 3.59 H new ATOM 0 HH12 ARG B 22 -11.661 0.339 -8.996 1.00 3.59 H new ATOM 0 HH21 ARG B 22 -13.533 -0.485 -6.178 1.00 4.61 H new ATOM 0 HH22 ARG B 22 -13.508 -0.489 -7.944 1.00 4.61 H new ATOM 655 N GLY B 23 -11.833 -1.131 -3.461 1.00 0.47 N ATOM 656 CA GLY B 23 -11.415 -2.459 -4.061 1.00 0.65 C ATOM 657 C GLY B 23 -10.163 -2.893 -3.294 1.00 0.81 C ATOM 658 O GLY B 23 -9.755 -2.143 -2.423 1.00 1.45 O ATOM 0 H GLY B 23 -11.141 -0.703 -2.845 1.00 0.47 H new ATOM 0 HA2 GLY B 23 -12.209 -3.199 -3.962 1.00 0.65 H new ATOM 0 HA3 GLY B 23 -11.205 -2.357 -5.126 1.00 0.65 H new ATOM 662 N PHE B 24 -9.567 -4.015 -3.570 1.00 0.90 N ATOM 663 CA PHE B 24 -8.353 -4.345 -2.764 1.00 0.79 C ATOM 664 C PHE B 24 -7.240 -5.312 -3.344 1.00 1.18 C ATOM 665 O PHE B 24 -6.986 -6.362 -2.777 1.00 1.62 O ATOM 666 CB PHE B 24 -8.864 -4.885 -1.391 1.00 1.01 C ATOM 667 CG PHE B 24 -7.763 -4.363 -0.495 1.00 0.79 C ATOM 668 CD1 PHE B 24 -7.868 -3.066 -0.081 1.00 0.75 C ATOM 669 CD2 PHE B 24 -6.668 -5.114 -0.155 1.00 1.28 C ATOM 670 CE1 PHE B 24 -6.886 -2.499 0.666 1.00 1.02 C ATOM 671 CE2 PHE B 24 -5.672 -4.552 0.600 1.00 1.07 C ATOM 672 CZ PHE B 24 -5.788 -3.245 1.005 1.00 0.78 C ATOM 0 H PHE B 24 -9.845 -4.692 -4.281 1.00 0.90 H new ATOM 0 HA PHE B 24 -7.796 -3.409 -2.731 1.00 0.79 H new ATOM 0 HB2 PHE B 24 -9.844 -4.491 -1.124 1.00 1.01 H new ATOM 0 HB3 PHE B 24 -8.941 -5.972 -1.370 1.00 1.01 H new ATOM 0 HD1 PHE B 24 -8.739 -2.487 -0.350 1.00 0.75 H new ATOM 0 HD2 PHE B 24 -6.591 -6.141 -0.480 1.00 1.28 H new ATOM 0 HE1 PHE B 24 -6.970 -1.472 0.989 1.00 1.02 H new ATOM 0 HE2 PHE B 24 -4.803 -5.132 0.874 1.00 1.07 H new ATOM 0 HZ PHE B 24 -5.003 -2.799 1.599 1.00 0.78 H new ATOM 682 N TYR B 25 -6.618 -4.956 -4.432 1.00 1.44 N ATOM 683 CA TYR B 25 -5.524 -5.714 -5.156 1.00 1.90 C ATOM 684 C TYR B 25 -4.882 -6.986 -4.521 1.00 1.82 C ATOM 685 O TYR B 25 -4.652 -7.964 -5.216 1.00 2.53 O ATOM 686 CB TYR B 25 -4.402 -4.655 -5.499 1.00 2.29 C ATOM 687 CG TYR B 25 -3.369 -4.266 -4.401 1.00 2.35 C ATOM 688 CD1 TYR B 25 -2.377 -5.131 -3.997 1.00 2.84 C ATOM 689 CD2 TYR B 25 -3.387 -3.016 -3.824 1.00 2.40 C ATOM 690 CE1 TYR B 25 -1.439 -4.741 -3.050 1.00 3.02 C ATOM 691 CE2 TYR B 25 -2.445 -2.634 -2.883 1.00 2.44 C ATOM 692 CZ TYR B 25 -1.475 -3.507 -2.509 1.00 2.61 C ATOM 693 OH TYR B 25 -0.503 -3.171 -1.609 1.00 2.80 O ATOM 0 H TYR B 25 -6.843 -4.079 -4.902 1.00 1.44 H new ATOM 0 HA TYR B 25 -6.033 -6.166 -6.007 1.00 1.90 H new ATOM 0 HB2 TYR B 25 -3.844 -5.033 -6.356 1.00 2.29 H new ATOM 0 HB3 TYR B 25 -4.900 -3.740 -5.821 1.00 2.29 H new ATOM 0 HD1 TYR B 25 -2.328 -6.123 -4.421 1.00 2.84 H new ATOM 0 HD2 TYR B 25 -4.156 -2.315 -4.113 1.00 2.40 H new ATOM 0 HE1 TYR B 25 -0.671 -5.435 -2.743 1.00 3.02 H new ATOM 0 HE2 TYR B 25 -2.482 -1.646 -2.449 1.00 2.44 H new ATOM 0 HH TYR B 25 -0.002 -2.398 -1.942 1.00 2.80 H new ATOM 703 N THR B 26 -4.608 -6.878 -3.247 1.00 1.27 N ATOM 704 CA THR B 26 -3.986 -7.892 -2.270 1.00 1.09 C ATOM 705 C THR B 26 -2.452 -7.946 -2.145 1.00 1.20 C ATOM 706 O THR B 26 -1.750 -7.787 -3.126 1.00 2.03 O ATOM 707 CB THR B 26 -4.367 -9.391 -2.552 1.00 1.35 C ATOM 708 OG1 THR B 26 -3.865 -9.745 -3.825 1.00 1.86 O ATOM 709 CG2 THR B 26 -5.861 -9.569 -2.711 1.00 1.11 C ATOM 0 H THR B 26 -4.816 -6.005 -2.763 1.00 1.27 H new ATOM 0 HA THR B 26 -4.421 -7.482 -1.359 1.00 1.09 H new ATOM 0 HB THR B 26 -3.975 -9.979 -1.722 1.00 1.35 H new ATOM 0 HG1 THR B 26 -4.470 -9.410 -4.520 1.00 1.86 H new ATOM 0 HG21 THR B 26 -6.084 -10.618 -2.905 1.00 1.11 H new ATOM 0 HG22 THR B 26 -6.364 -9.254 -1.797 1.00 1.11 H new ATOM 0 HG23 THR B 26 -6.213 -8.963 -3.546 1.00 1.11 H new ATOM 717 N PRO B 27 -1.938 -8.170 -0.957 1.00 1.14 N ATOM 718 CA PRO B 27 -0.519 -8.632 -0.786 1.00 1.72 C ATOM 719 C PRO B 27 -0.072 -9.846 -1.669 1.00 1.16 C ATOM 720 O PRO B 27 -0.829 -10.755 -1.927 1.00 1.81 O ATOM 721 CB PRO B 27 -0.442 -8.880 0.734 1.00 3.03 C ATOM 722 CG PRO B 27 -1.418 -7.799 1.274 1.00 2.23 C ATOM 723 CD PRO B 27 -2.627 -7.985 0.355 1.00 1.57 C ATOM 0 HA PRO B 27 0.197 -7.894 -1.148 1.00 1.72 H new ATOM 0 HB2 PRO B 27 -0.758 -9.888 1.002 1.00 3.03 H new ATOM 0 HB3 PRO B 27 0.569 -8.750 1.120 1.00 3.03 H new ATOM 0 HG2 PRO B 27 -1.671 -7.963 2.321 1.00 2.23 H new ATOM 0 HG3 PRO B 27 -0.999 -6.796 1.201 1.00 2.23 H new ATOM 0 HD2 PRO B 27 -3.231 -8.849 0.633 1.00 1.57 H new ATOM 0 HD3 PRO B 27 -3.289 -7.119 0.358 1.00 1.57 H new ATOM 731 N LYS B 28 1.168 -9.747 -2.062 1.00 1.11 N ATOM 732 CA LYS B 28 2.027 -10.664 -2.924 1.00 1.32 C ATOM 733 C LYS B 28 2.691 -9.657 -3.912 1.00 1.27 C ATOM 734 O LYS B 28 2.011 -8.840 -4.500 1.00 1.64 O ATOM 735 CB LYS B 28 1.186 -11.773 -3.735 1.00 1.40 C ATOM 736 CG LYS B 28 0.565 -11.288 -5.067 1.00 2.04 C ATOM 737 CD LYS B 28 -0.562 -10.312 -4.731 1.00 2.17 C ATOM 738 CE LYS B 28 -1.049 -9.576 -5.928 1.00 3.59 C ATOM 739 NZ LYS B 28 -2.160 -8.752 -5.390 1.00 4.25 N ATOM 0 H LYS B 28 1.713 -8.934 -1.774 1.00 1.11 H new ATOM 0 HA LYS B 28 2.721 -11.252 -2.323 1.00 1.32 H new ATOM 0 HB2 LYS B 28 1.840 -12.619 -3.945 1.00 1.40 H new ATOM 0 HB3 LYS B 28 0.386 -12.140 -3.092 1.00 1.40 H new ATOM 0 HG2 LYS B 28 1.320 -10.802 -5.685 1.00 2.04 H new ATOM 0 HG3 LYS B 28 0.181 -12.133 -5.639 1.00 2.04 H new ATOM 0 HD2 LYS B 28 -1.391 -10.859 -4.282 1.00 2.17 H new ATOM 0 HD3 LYS B 28 -0.211 -9.598 -3.986 1.00 2.17 H new ATOM 0 HE2 LYS B 28 -0.266 -8.958 -6.367 1.00 3.59 H new ATOM 0 HE3 LYS B 28 -1.393 -10.257 -6.707 1.00 3.59 H new ATOM 0 HZ1 LYS B 28 -2.664 -8.293 -6.176 1.00 4.25 H new ATOM 0 HZ2 LYS B 28 -2.820 -9.360 -4.863 1.00 4.25 H new ATOM 0 HZ3 LYS B 28 -1.776 -8.025 -4.753 1.00 4.25 H new ATOM 753 N THR B 29 3.986 -9.762 -4.029 1.00 1.61 N ATOM 754 CA THR B 29 4.847 -8.881 -4.913 1.00 1.97 C ATOM 755 C THR B 29 4.179 -7.779 -5.772 1.00 3.09 C ATOM 756 O THR B 29 4.349 -6.678 -5.318 1.00 3.53 O ATOM 757 CB THR B 29 5.708 -9.754 -5.877 1.00 3.21 C ATOM 758 OG1 THR B 29 4.812 -10.384 -6.773 1.00 3.66 O ATOM 759 CG2 THR B 29 6.301 -10.953 -5.191 1.00 3.75 C ATOM 760 OXT THR B 29 3.561 -7.967 -6.803 1.00 4.08 O ATOM 0 H THR B 29 4.525 -10.463 -3.520 1.00 1.61 H new ATOM 0 HA THR B 29 5.417 -8.334 -4.162 1.00 1.97 H new ATOM 0 HB THR B 29 6.468 -9.098 -6.301 1.00 3.21 H new ATOM 0 HG1 THR B 29 4.129 -9.742 -7.059 1.00 3.66 H new ATOM 0 HG21 THR B 29 6.891 -11.527 -5.906 1.00 3.75 H new ATOM 0 HG22 THR B 29 6.942 -10.624 -4.373 1.00 3.75 H new ATOM 0 HG23 THR B 29 5.501 -11.579 -4.796 1.00 3.75 H new TER 768 THR B 29