USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 hydrogens (7 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 NoAdj-H: B 24 DHI H2 : B 24 DHI N : B 23 GLY C :(H bumps) USER MOD NoAdj-H: B 24 DHI H : B 24 DHI N : B 23 GLY C :(H bumps) USER MOD Set 1.1: B 16 TYR OH : rot -4:sc= 0.888 USER MOD Set 1.2: B 27 THR OG1 : rot -98:sc= 0.0324 USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0.0214 USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0934 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0.0168 X(o=0.017,f=-0.22) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.586 K(o=0.59,f=-4.3!) USER MOD Single : A 18 ASN : amide:sc= 0.988 K(o=0.99,f=-0.13) USER MOD Single : A 19 TYR OH : rot 173:sc= 0.0048 USER MOD Single : A 21 ASN : amide:sc= -0.0664 K(o=-0.066,f=-1.2) USER MOD Single : B 1 PHE N :NH3+ -140:sc= 0.69 (180deg=0.0748) USER MOD Single : B 3 ASN : amide:sc= -0.0944 X(o=-0.094,f=-0.094) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0.123 K(o=0.12,f=-1.6) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.107 -1.936 13.955 1.00 0.00 N ATOM 2 CA GLY A 1 -2.699 -1.937 12.531 1.00 0.00 C ATOM 3 C GLY A 1 -1.191 -2.072 12.369 1.00 0.00 C ATOM 4 O GLY A 1 -0.476 -2.384 13.325 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.814 -2.682 14.114 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.276 -2.114 14.554 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.518 -1.012 14.198 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.194 -2.758 12.013 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.033 -1.014 12.058 1.00 0.00 H new ATOM 10 N ILE A 2 -0.688 -1.841 11.151 1.00 0.00 N ATOM 11 CA ILE A 2 0.750 -1.898 10.822 1.00 0.00 C ATOM 12 C ILE A 2 1.528 -0.716 11.439 1.00 0.00 C ATOM 13 O ILE A 2 1.007 0.396 11.559 1.00 0.00 O ATOM 14 CB ILE A 2 0.940 -2.052 9.291 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.391 -2.350 8.851 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.430 -0.826 8.510 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.969 -3.647 9.432 1.00 0.00 C ATOM 0 H ILE A 2 -1.274 -1.605 10.350 1.00 0.00 H new ATOM 0 HA ILE A 2 1.187 -2.785 11.281 1.00 0.00 H new ATOM 0 HB ILE A 2 0.336 -2.926 9.047 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.425 -2.405 7.763 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.028 -1.516 9.148 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.586 -0.984 7.443 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.633 -0.687 8.705 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.976 0.062 8.829 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.990 -3.782 9.075 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.970 -3.589 10.520 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.358 -4.492 9.114 1.00 0.00 H new ATOM 29 N VAL A 3 2.777 -0.959 11.856 1.00 0.00 N ATOM 30 CA VAL A 3 3.603 -0.006 12.636 1.00 0.00 C ATOM 31 C VAL A 3 4.305 1.077 11.800 1.00 0.00 C ATOM 32 O VAL A 3 4.773 2.072 12.352 1.00 0.00 O ATOM 33 CB VAL A 3 4.627 -0.752 13.519 1.00 0.00 C ATOM 34 CG1 VAL A 3 3.920 -1.584 14.597 1.00 0.00 C ATOM 35 CG2 VAL A 3 5.559 -1.676 12.720 1.00 0.00 C ATOM 0 H VAL A 3 3.258 -1.837 11.661 1.00 0.00 H new ATOM 0 HA VAL A 3 2.891 0.527 13.266 1.00 0.00 H new ATOM 0 HB VAL A 3 5.237 0.026 13.978 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.664 -2.099 15.205 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.325 -0.927 15.231 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.269 -2.317 14.122 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.253 -2.169 13.400 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.966 -2.428 12.198 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.119 -1.088 11.994 1.00 0.00 H new ATOM 45 N GLU A 4 4.365 0.908 10.478 1.00 0.00 N ATOM 46 CA GLU A 4 4.944 1.851 9.506 1.00 0.00 C ATOM 47 C GLU A 4 4.064 1.932 8.243 1.00 0.00 C ATOM 48 O GLU A 4 3.296 1.012 7.960 1.00 0.00 O ATOM 49 CB GLU A 4 6.374 1.418 9.122 1.00 0.00 C ATOM 50 CG GLU A 4 7.387 1.519 10.271 1.00 0.00 C ATOM 51 CD GLU A 4 8.797 1.118 9.797 1.00 0.00 C ATOM 52 OE1 GLU A 4 9.042 -0.091 9.565 1.00 0.00 O ATOM 53 OE2 GLU A 4 9.671 2.008 9.655 1.00 0.00 O1- ATOM 0 H GLU A 4 3.994 0.070 10.029 1.00 0.00 H new ATOM 0 HA GLU A 4 4.986 2.837 9.969 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.347 0.389 8.764 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.719 2.035 8.292 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.405 2.538 10.657 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.077 0.873 11.092 1.00 0.00 H new ATOM 60 N GLN A 5 4.181 3.014 7.464 1.00 0.00 N ATOM 61 CA GLN A 5 3.411 3.225 6.227 1.00 0.00 C ATOM 62 C GLN A 5 4.187 4.025 5.163 1.00 0.00 C ATOM 63 O GLN A 5 4.929 4.954 5.492 1.00 0.00 O ATOM 64 CB GLN A 5 2.047 3.875 6.549 1.00 0.00 C ATOM 65 CG GLN A 5 2.049 5.371 6.929 1.00 0.00 C ATOM 66 CD GLN A 5 2.834 5.708 8.197 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.326 5.663 9.310 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.100 6.059 8.084 1.00 0.00 N ATOM 0 H GLN A 5 4.821 3.779 7.676 1.00 0.00 H new ATOM 0 HA GLN A 5 3.234 2.244 5.786 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.399 3.748 5.681 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.593 3.319 7.369 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.464 5.942 6.099 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.018 5.700 7.058 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.537 6.101 7.163 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.642 6.288 8.917 1.00 0.00 H new ATOM 77 N CYS A 6 3.950 3.715 3.885 1.00 0.00 N ATOM 78 CA CYS A 6 4.569 4.375 2.725 1.00 0.00 C ATOM 79 C CYS A 6 3.769 5.578 2.178 1.00 0.00 C ATOM 80 O CYS A 6 4.086 6.099 1.109 1.00 0.00 O ATOM 81 CB CYS A 6 4.870 3.313 1.653 1.00 0.00 C ATOM 82 SG CYS A 6 6.570 2.691 1.714 1.00 0.00 S ATOM 0 H CYS A 6 3.302 2.974 3.618 1.00 0.00 H new ATOM 0 HA CYS A 6 5.504 4.828 3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.181 2.478 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.682 3.739 0.667 1.00 0.00 H new ATOM 87 N CYS A 7 2.749 6.054 2.905 1.00 0.00 N ATOM 88 CA CYS A 7 1.788 7.068 2.447 1.00 0.00 C ATOM 89 C CYS A 7 2.403 8.404 1.978 1.00 0.00 C ATOM 90 O CYS A 7 1.779 9.130 1.202 1.00 0.00 O ATOM 91 CB CYS A 7 0.792 7.322 3.590 1.00 0.00 C ATOM 92 SG CYS A 7 -0.259 5.904 4.005 1.00 0.00 S ATOM 0 H CYS A 7 2.564 5.735 3.856 1.00 0.00 H new ATOM 0 HA CYS A 7 1.309 6.663 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.348 7.618 4.480 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.154 8.163 3.318 1.00 0.00 H new ATOM 97 N THR A 8 3.618 8.733 2.425 1.00 0.00 N ATOM 98 CA THR A 8 4.353 9.961 2.074 1.00 0.00 C ATOM 99 C THR A 8 5.169 9.868 0.775 1.00 0.00 C ATOM 100 O THR A 8 5.631 10.903 0.288 1.00 0.00 O ATOM 101 CB THR A 8 5.282 10.365 3.232 1.00 0.00 C ATOM 102 OG1 THR A 8 6.051 9.254 3.655 1.00 0.00 O ATOM 103 CG2 THR A 8 4.489 10.858 4.445 1.00 0.00 C ATOM 0 H THR A 8 4.139 8.133 3.064 1.00 0.00 H new ATOM 0 HA THR A 8 3.589 10.719 1.899 1.00 0.00 H new ATOM 0 HB THR A 8 5.921 11.165 2.858 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.639 9.524 4.391 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.179 11.134 5.243 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.894 11.727 4.162 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.829 10.065 4.795 1.00 0.00 H new ATOM 111 N SER A 9 5.339 8.673 0.187 1.00 0.00 N ATOM 112 CA SER A 9 6.285 8.420 -0.917 1.00 0.00 C ATOM 113 C SER A 9 5.763 7.431 -1.968 1.00 0.00 C ATOM 114 O SER A 9 4.945 6.554 -1.690 1.00 0.00 O ATOM 115 CB SER A 9 7.610 7.873 -0.365 1.00 0.00 C ATOM 116 OG SER A 9 8.255 8.826 0.467 1.00 0.00 O ATOM 0 H SER A 9 4.817 7.843 0.467 1.00 0.00 H new ATOM 0 HA SER A 9 6.423 9.383 -1.408 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.422 6.961 0.201 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.268 7.605 -1.192 1.00 0.00 H new ATOM 0 HG SER A 9 9.094 8.450 0.805 1.00 0.00 H new ATOM 122 N ILE A 10 6.306 7.513 -3.185 1.00 0.00 N ATOM 123 CA ILE A 10 6.140 6.498 -4.241 1.00 0.00 C ATOM 124 C ILE A 10 7.191 5.393 -3.998 1.00 0.00 C ATOM 125 O ILE A 10 8.168 5.260 -4.739 1.00 0.00 O ATOM 126 CB ILE A 10 6.189 7.129 -5.662 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.367 8.438 -5.748 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.674 6.112 -6.702 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.329 9.091 -7.135 1.00 0.00 C ATOM 0 H ILE A 10 6.886 8.301 -3.475 1.00 0.00 H new ATOM 0 HA ILE A 10 5.150 6.044 -4.193 1.00 0.00 H new ATOM 0 HB ILE A 10 7.227 7.383 -5.875 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.345 8.228 -5.434 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.778 9.155 -5.037 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.710 6.558 -7.696 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.301 5.221 -6.681 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.646 5.838 -6.465 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.730 10.000 -7.093 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.343 9.339 -7.448 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.887 8.398 -7.851 1.00 0.00 H new ATOM 141 N CYS A 11 7.049 4.674 -2.876 1.00 0.00 N ATOM 142 CA CYS A 11 8.035 3.709 -2.368 1.00 0.00 C ATOM 143 C CYS A 11 8.428 2.638 -3.401 1.00 0.00 C ATOM 144 O CYS A 11 7.588 2.170 -4.169 1.00 0.00 O ATOM 145 CB CYS A 11 7.481 3.011 -1.117 1.00 0.00 C ATOM 146 SG CYS A 11 7.554 3.937 0.435 1.00 0.00 S ATOM 0 H CYS A 11 6.224 4.749 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 11 8.933 4.281 -2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.440 2.749 -1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.025 2.076 -0.981 1.00 0.00 H new ATOM 151 N SER A 12 9.689 2.202 -3.374 1.00 0.00 N ATOM 152 CA SER A 12 10.204 1.080 -4.176 1.00 0.00 C ATOM 153 C SER A 12 9.791 -0.279 -3.589 1.00 0.00 C ATOM 154 O SER A 12 9.536 -0.397 -2.390 1.00 0.00 O ATOM 155 CB SER A 12 11.734 1.159 -4.280 1.00 0.00 C ATOM 156 OG SER A 12 12.128 2.361 -4.924 1.00 0.00 O ATOM 0 H SER A 12 10.401 2.627 -2.781 1.00 0.00 H new ATOM 0 HA SER A 12 9.766 1.162 -5.171 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.175 1.112 -3.284 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.111 0.301 -4.837 1.00 0.00 H new ATOM 0 HG SER A 12 13.106 2.396 -4.981 1.00 0.00 H new ATOM 162 N LEU A 13 9.784 -1.341 -4.404 1.00 0.00 N ATOM 163 CA LEU A 13 9.374 -2.688 -3.972 1.00 0.00 C ATOM 164 C LEU A 13 10.215 -3.278 -2.828 1.00 0.00 C ATOM 165 O LEU A 13 9.671 -3.957 -1.957 1.00 0.00 O ATOM 166 CB LEU A 13 9.297 -3.646 -5.170 1.00 0.00 C ATOM 167 CG LEU A 13 10.605 -4.129 -5.832 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.259 -5.176 -6.892 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.401 -3.018 -6.524 1.00 0.00 C ATOM 0 H LEU A 13 10.063 -1.293 -5.384 1.00 0.00 H new ATOM 0 HA LEU A 13 8.377 -2.569 -3.548 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.746 -4.530 -4.849 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.699 -3.160 -5.941 1.00 0.00 H new ATOM 0 HG LEU A 13 11.226 -4.526 -5.029 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.174 -5.527 -7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.750 -6.017 -6.421 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.606 -4.731 -7.643 1.00 0.00 H new ATOM 0 HD21 LEU A 13 12.305 -3.438 -6.964 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.792 -2.568 -7.308 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.673 -2.256 -5.793 1.00 0.00 H new ATOM 181 N TYR A 14 11.507 -2.941 -2.767 1.00 0.00 N ATOM 182 CA TYR A 14 12.399 -3.274 -1.649 1.00 0.00 C ATOM 183 C TYR A 14 11.873 -2.749 -0.297 1.00 0.00 C ATOM 184 O TYR A 14 12.082 -3.373 0.746 1.00 0.00 O ATOM 185 CB TYR A 14 13.784 -2.680 -1.958 1.00 0.00 C ATOM 186 CG TYR A 14 14.779 -2.775 -0.816 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.536 -3.949 -0.630 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.918 -1.698 0.084 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.430 -4.046 0.456 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.799 -1.798 1.178 1.00 0.00 C ATOM 191 CZ TYR A 14 16.560 -2.973 1.365 1.00 0.00 C ATOM 192 OH TYR A 14 17.418 -3.080 2.418 1.00 0.00 O ATOM 0 H TYR A 14 11.973 -2.418 -3.509 1.00 0.00 H new ATOM 0 HA TYR A 14 12.454 -4.358 -1.551 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.198 -3.190 -2.827 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.663 -1.632 -2.231 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.431 -4.774 -1.319 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.347 -0.794 -0.066 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.016 -4.943 0.593 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.893 -0.977 1.873 1.00 0.00 H new ATOM 0 HH TYR A 14 17.391 -2.256 2.947 1.00 0.00 H new ATOM 202 N GLN A 15 11.154 -1.621 -0.314 1.00 0.00 N ATOM 203 CA GLN A 15 10.580 -1.002 0.889 1.00 0.00 C ATOM 204 C GLN A 15 9.257 -1.671 1.282 1.00 0.00 C ATOM 205 O GLN A 15 8.941 -1.768 2.467 1.00 0.00 O ATOM 206 CB GLN A 15 10.361 0.505 0.675 1.00 0.00 C ATOM 207 CG GLN A 15 11.622 1.240 0.199 1.00 0.00 C ATOM 208 CD GLN A 15 11.374 2.736 0.029 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.117 3.225 -1.063 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.423 3.517 1.086 1.00 0.00 N ATOM 0 H GLN A 15 10.952 -1.106 -1.171 1.00 0.00 H new ATOM 0 HA GLN A 15 11.292 -1.144 1.702 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.567 0.649 -0.057 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.019 0.952 1.609 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.427 1.084 0.917 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.954 0.816 -0.749 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.636 3.122 2.002 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.248 4.517 0.990 1.00 0.00 H new ATOM 219 N LEU A 16 8.497 -2.171 0.299 1.00 0.00 N ATOM 220 CA LEU A 16 7.219 -2.857 0.530 1.00 0.00 C ATOM 221 C LEU A 16 7.396 -4.226 1.201 1.00 0.00 C ATOM 222 O LEU A 16 6.556 -4.625 2.005 1.00 0.00 O ATOM 223 CB LEU A 16 6.433 -3.004 -0.785 1.00 0.00 C ATOM 224 CG LEU A 16 6.125 -1.710 -1.560 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.971 -1.954 -2.525 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.736 -0.526 -0.667 1.00 0.00 C ATOM 0 H LEU A 16 8.754 -2.110 -0.686 1.00 0.00 H new ATOM 0 HA LEU A 16 6.650 -2.233 1.219 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.993 -3.668 -1.443 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.488 -3.499 -0.562 1.00 0.00 H new ATOM 0 HG LEU A 16 7.049 -1.450 -2.076 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.755 -1.037 -3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.245 -2.740 -3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.087 -2.260 -1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.535 0.347 -1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.843 -0.779 -0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.554 -0.303 0.018 1.00 0.00 H new ATOM 238 N GLU A 17 8.508 -4.920 0.948 1.00 0.00 N ATOM 239 CA GLU A 17 8.833 -6.203 1.598 1.00 0.00 C ATOM 240 C GLU A 17 8.914 -6.112 3.138 1.00 0.00 C ATOM 241 O GLU A 17 8.714 -7.118 3.824 1.00 0.00 O ATOM 242 CB GLU A 17 10.145 -6.770 1.029 1.00 0.00 C ATOM 243 CG GLU A 17 9.991 -7.266 -0.414 1.00 0.00 C ATOM 244 CD GLU A 17 11.300 -7.906 -0.919 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.494 -9.131 -0.724 1.00 0.00 O ATOM 246 OE2 GLU A 17 12.145 -7.194 -1.513 1.00 0.00 O1- ATOM 0 H GLU A 17 9.216 -4.610 0.283 1.00 0.00 H new ATOM 0 HA GLU A 17 8.008 -6.879 1.374 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.916 -6.000 1.065 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.485 -7.592 1.658 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.181 -7.994 -0.468 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.715 -6.434 -1.061 1.00 0.00 H new ATOM 253 N ASN A 18 9.110 -4.912 3.704 1.00 0.00 N ATOM 254 CA ASN A 18 9.019 -4.637 5.146 1.00 0.00 C ATOM 255 C ASN A 18 7.645 -5.022 5.744 1.00 0.00 C ATOM 256 O ASN A 18 7.555 -5.410 6.910 1.00 0.00 O ATOM 257 CB ASN A 18 9.286 -3.133 5.340 1.00 0.00 C ATOM 258 CG ASN A 18 9.390 -2.696 6.796 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.933 -3.384 7.651 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.906 -1.514 7.106 1.00 0.00 N ATOM 0 H ASN A 18 9.343 -4.083 3.157 1.00 0.00 H new ATOM 0 HA ASN A 18 9.754 -5.246 5.673 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.212 -2.871 4.828 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.486 -2.569 4.860 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.982 -1.167 8.062 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.454 -0.944 6.391 1.00 0.00 H new ATOM 267 N TYR A 19 6.582 -4.958 4.935 1.00 0.00 N ATOM 268 CA TYR A 19 5.208 -5.324 5.302 1.00 0.00 C ATOM 269 C TYR A 19 4.895 -6.817 5.069 1.00 0.00 C ATOM 270 O TYR A 19 3.789 -7.271 5.375 1.00 0.00 O ATOM 271 CB TYR A 19 4.240 -4.403 4.537 1.00 0.00 C ATOM 272 CG TYR A 19 4.566 -2.918 4.652 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.731 -2.331 5.922 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.762 -2.134 3.496 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.104 -0.980 6.036 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.135 -0.781 3.606 1.00 0.00 C ATOM 277 CZ TYR A 19 5.314 -0.201 4.878 1.00 0.00 C ATOM 278 OH TYR A 19 5.708 1.097 4.982 1.00 0.00 O ATOM 0 H TYR A 19 6.657 -4.638 3.970 1.00 0.00 H new ATOM 0 HA TYR A 19 5.084 -5.180 6.375 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.245 -4.684 3.484 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.228 -4.571 4.907 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.570 -2.921 6.812 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.625 -2.575 2.520 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.230 -0.537 7.013 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.284 -0.188 2.716 1.00 0.00 H new ATOM 0 HH TYR A 19 5.918 1.448 4.091 1.00 0.00 H new ATOM 288 N CYS A 20 5.858 -7.582 4.540 1.00 0.00 N ATOM 289 CA CYS A 20 5.711 -8.990 4.146 1.00 0.00 C ATOM 290 C CYS A 20 6.625 -9.939 4.947 1.00 0.00 C ATOM 291 O CYS A 20 6.257 -11.087 5.206 1.00 0.00 O ATOM 292 CB CYS A 20 6.004 -9.104 2.643 1.00 0.00 C ATOM 293 SG CYS A 20 5.234 -7.829 1.610 1.00 0.00 S ATOM 0 H CYS A 20 6.797 -7.224 4.368 1.00 0.00 H new ATOM 0 HA CYS A 20 4.690 -9.300 4.367 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.083 -9.066 2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.669 -10.082 2.296 1.00 0.00 H new ATOM 298 N ASN A 21 7.810 -9.469 5.357 1.00 0.00 N ATOM 299 CA ASN A 21 8.794 -10.231 6.130 1.00 0.00 C ATOM 300 C ASN A 21 8.286 -10.567 7.548 1.00 0.00 C ATOM 301 O ASN A 21 7.990 -9.674 8.355 1.00 0.00 O ATOM 302 CB ASN A 21 10.117 -9.436 6.139 1.00 0.00 C ATOM 303 CG ASN A 21 11.270 -10.163 6.821 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.171 -11.305 7.253 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.410 -9.522 6.939 1.00 0.00 N ATOM 0 H ASN A 21 8.118 -8.518 5.153 1.00 0.00 H new ATOM 0 HA ASN A 21 8.964 -11.199 5.660 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.400 -9.210 5.111 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.953 -8.483 6.642 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.206 -9.975 7.388 1.00 0.00 H new ATOM 0 HD22 ASN A 21 12.500 -8.571 6.582 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 7.717 2.435 -7.132 1.00 0.00 N ATOM 314 CA PHE B 1 6.954 1.290 -7.630 1.00 0.00 C ATOM 315 C PHE B 1 5.509 1.654 -8.045 1.00 0.00 C ATOM 316 O PHE B 1 4.986 2.721 -7.713 1.00 0.00 O ATOM 317 CB PHE B 1 6.995 0.181 -6.564 1.00 0.00 C ATOM 318 CG PHE B 1 6.378 -1.134 -6.981 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.060 -1.999 -7.856 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.093 -1.473 -6.520 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.456 -3.203 -8.260 1.00 0.00 C ATOM 322 CE2 PHE B 1 4.485 -2.667 -6.932 1.00 0.00 C ATOM 323 CZ PHE B 1 5.169 -3.535 -7.803 1.00 0.00 C ATOM 0 H1 PHE B 1 8.692 2.384 -7.490 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.273 3.317 -7.460 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.728 2.419 -6.092 1.00 0.00 H new ATOM 0 HA PHE B 1 7.418 0.933 -8.549 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.034 0.005 -6.286 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.482 0.538 -5.671 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.044 -1.739 -8.216 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.572 -0.810 -5.845 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.982 -3.874 -8.923 1.00 0.00 H new ATOM 0 HE2 PHE B 1 3.495 -2.920 -6.582 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.705 -4.457 -8.121 1.00 0.00 H new ATOM 333 N VAL B 2 4.860 0.752 -8.789 1.00 0.00 N ATOM 334 CA VAL B 2 3.491 0.883 -9.322 1.00 0.00 C ATOM 335 C VAL B 2 2.459 1.018 -8.184 1.00 0.00 C ATOM 336 O VAL B 2 2.290 0.090 -7.395 1.00 0.00 O ATOM 337 CB VAL B 2 3.157 -0.352 -10.196 1.00 0.00 C ATOM 338 CG1 VAL B 2 1.753 -0.291 -10.816 1.00 0.00 C ATOM 339 CG2 VAL B 2 4.152 -0.509 -11.356 1.00 0.00 C ATOM 0 H VAL B 2 5.292 -0.134 -9.051 1.00 0.00 H new ATOM 0 HA VAL B 2 3.442 1.787 -9.928 1.00 0.00 H new ATOM 0 HB VAL B 2 3.216 -1.198 -9.511 1.00 0.00 H new ATOM 0 HG11 VAL B 2 1.581 -1.185 -11.416 1.00 0.00 H new ATOM 0 HG12 VAL B 2 1.007 -0.237 -10.023 1.00 0.00 H new ATOM 0 HG13 VAL B 2 1.673 0.592 -11.450 1.00 0.00 H new ATOM 0 HG21 VAL B 2 3.886 -1.385 -11.947 1.00 0.00 H new ATOM 0 HG22 VAL B 2 4.118 0.379 -11.988 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.159 -0.632 -10.957 1.00 0.00 H new ATOM 349 N ASN B 3 1.703 2.114 -8.057 1.00 0.00 N ATOM 350 CA ASN B 3 1.827 3.430 -8.704 1.00 0.00 C ATOM 351 C ASN B 3 1.242 4.519 -7.777 1.00 0.00 C ATOM 352 O ASN B 3 0.356 4.225 -6.969 1.00 0.00 O ATOM 353 CB ASN B 3 1.096 3.400 -10.062 1.00 0.00 C ATOM 354 CG ASN B 3 1.074 4.745 -10.770 1.00 0.00 C ATOM 355 OD1 ASN B 3 0.067 5.437 -10.813 1.00 0.00 O ATOM 356 ND2 ASN B 3 2.188 5.175 -11.318 1.00 0.00 N ATOM 0 H ASN B 3 0.899 2.101 -7.429 1.00 0.00 H new ATOM 0 HA ASN B 3 2.877 3.664 -8.882 1.00 0.00 H new ATOM 0 HB2 ASN B 3 1.577 2.666 -10.708 1.00 0.00 H new ATOM 0 HB3 ASN B 3 0.071 3.064 -9.906 1.00 0.00 H new ATOM 0 HD21 ASN B 3 2.212 6.085 -11.778 1.00 0.00 H new ATOM 0 HD22 ASN B 3 3.029 4.599 -11.283 1.00 0.00 H new ATOM 363 N GLN B 4 1.703 5.772 -7.927 1.00 0.00 N ATOM 364 CA GLN B 4 1.393 6.913 -7.043 1.00 0.00 C ATOM 365 C GLN B 4 1.867 6.680 -5.588 1.00 0.00 C ATOM 366 O GLN B 4 2.399 5.621 -5.249 1.00 0.00 O ATOM 367 CB GLN B 4 -0.100 7.287 -7.195 1.00 0.00 C ATOM 368 CG GLN B 4 -0.455 8.725 -6.781 1.00 0.00 C ATOM 369 CD GLN B 4 -1.887 9.087 -7.171 1.00 0.00 C ATOM 370 OE1 GLN B 4 -2.141 9.803 -8.133 1.00 0.00 O ATOM 371 NE2 GLN B 4 -2.883 8.612 -6.450 1.00 0.00 N ATOM 0 H GLN B 4 2.324 6.030 -8.694 1.00 0.00 H new ATOM 0 HA GLN B 4 1.968 7.785 -7.354 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -0.391 7.142 -8.235 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -0.695 6.596 -6.598 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -0.332 8.834 -5.703 1.00 0.00 H new ATOM 0 HG3 GLN B 4 0.238 9.421 -7.253 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -2.691 8.015 -5.646 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -3.846 8.842 -6.696 1.00 0.00 H new ATOM 380 N HIS B 5 1.749 7.685 -4.718 1.00 0.00 N ATOM 381 CA HIS B 5 2.191 7.620 -3.320 1.00 0.00 C ATOM 382 C HIS B 5 1.437 6.512 -2.573 1.00 0.00 C ATOM 383 O HIS B 5 0.203 6.480 -2.571 1.00 0.00 O ATOM 384 CB HIS B 5 2.035 8.999 -2.661 1.00 0.00 C ATOM 385 CG HIS B 5 2.776 10.087 -3.405 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.442 10.571 -4.676 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.934 10.686 -3.001 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.413 11.436 -5.009 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.313 11.536 -4.018 1.00 0.00 N ATOM 0 H HIS B 5 1.336 8.584 -4.968 1.00 0.00 H new ATOM 0 HA HIS B 5 3.249 7.360 -3.277 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.977 9.255 -2.610 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.401 8.951 -1.636 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.452 10.525 -2.067 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.463 11.976 -5.943 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.136 12.138 -4.018 1.00 0.00 H new ATOM 397 N LEU B 6 2.174 5.562 -1.991 1.00 0.00 N ATOM 398 CA LEU B 6 1.633 4.246 -1.635 1.00 0.00 C ATOM 399 C LEU B 6 0.986 4.253 -0.244 1.00 0.00 C ATOM 400 O LEU B 6 1.596 3.888 0.762 1.00 0.00 O ATOM 401 CB LEU B 6 2.699 3.152 -1.844 1.00 0.00 C ATOM 402 CG LEU B 6 3.114 2.931 -3.314 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.142 1.807 -3.399 1.00 0.00 C ATOM 404 CD2 LEU B 6 1.944 2.524 -4.212 1.00 0.00 C ATOM 0 H LEU B 6 3.159 5.682 -1.754 1.00 0.00 H new ATOM 0 HA LEU B 6 0.815 4.000 -2.312 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.585 3.412 -1.265 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.320 2.212 -1.442 1.00 0.00 H new ATOM 0 HG LEU B 6 3.513 3.885 -3.658 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.431 1.656 -4.439 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.022 2.073 -2.813 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.709 0.887 -3.005 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.300 2.384 -5.233 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.512 1.592 -3.847 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.185 3.306 -4.197 1.00 0.00 H new ATOM 416 N CYS B 7 -0.289 4.646 -0.224 1.00 0.00 N ATOM 417 CA CYS B 7 -1.201 4.602 0.918 1.00 0.00 C ATOM 418 C CYS B 7 -2.459 3.778 0.585 1.00 0.00 C ATOM 419 O CYS B 7 -2.801 3.628 -0.590 1.00 0.00 O ATOM 420 CB CYS B 7 -1.586 6.042 1.286 1.00 0.00 C ATOM 421 SG CYS B 7 -2.002 6.307 3.027 1.00 0.00 S ATOM 0 H CYS B 7 -0.739 5.027 -1.057 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.707 4.120 1.762 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.759 6.701 1.022 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.438 6.341 0.676 1.00 0.00 H new ATOM 426 N GLY B 8 -3.171 3.274 1.599 1.00 0.00 N ATOM 427 CA GLY B 8 -4.507 2.676 1.446 1.00 0.00 C ATOM 428 C GLY B 8 -4.606 1.621 0.334 1.00 0.00 C ATOM 429 O GLY B 8 -3.813 0.678 0.281 1.00 0.00 O ATOM 0 H GLY B 8 -2.834 3.269 2.562 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.797 2.218 2.392 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.226 3.470 1.242 1.00 0.00 H new ATOM 433 N SER B 9 -5.562 1.791 -0.582 1.00 0.00 N ATOM 434 CA SER B 9 -5.785 0.885 -1.719 1.00 0.00 C ATOM 435 C SER B 9 -4.598 0.804 -2.691 1.00 0.00 C ATOM 436 O SER B 9 -4.321 -0.281 -3.207 1.00 0.00 O ATOM 437 CB SER B 9 -7.062 1.284 -2.469 1.00 0.00 C ATOM 438 OG SER B 9 -7.023 2.651 -2.853 1.00 0.00 O ATOM 0 H SER B 9 -6.215 2.574 -0.557 1.00 0.00 H new ATOM 0 HA SER B 9 -5.896 -0.114 -1.296 1.00 0.00 H new ATOM 0 HB2 SER B 9 -7.179 0.658 -3.353 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.931 1.106 -1.835 1.00 0.00 H new ATOM 0 HG SER B 9 -7.847 2.880 -3.331 1.00 0.00 H new ATOM 444 N HIS B 10 -3.834 1.887 -2.894 1.00 0.00 N ATOM 445 CA HIS B 10 -2.608 1.865 -3.707 1.00 0.00 C ATOM 446 C HIS B 10 -1.519 1.001 -3.060 1.00 0.00 C ATOM 447 O HIS B 10 -0.869 0.217 -3.751 1.00 0.00 O ATOM 448 CB HIS B 10 -2.084 3.291 -3.952 1.00 0.00 C ATOM 449 CG HIS B 10 -3.029 4.172 -4.733 1.00 0.00 C ATOM 450 ND1 HIS B 10 -4.046 4.965 -4.190 1.00 0.00 N ATOM 451 CD2 HIS B 10 -3.028 4.327 -6.089 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.640 5.570 -5.234 1.00 0.00 C ATOM 453 NE2 HIS B 10 -4.046 5.207 -6.385 1.00 0.00 N ATOM 0 H HIS B 10 -4.048 2.803 -2.500 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.864 1.419 -4.668 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.878 3.761 -2.990 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.136 3.231 -4.486 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.360 3.853 -6.792 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.475 6.251 -5.159 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.305 5.528 -7.318 1.00 0.00 H new ATOM 461 N LEU B 11 -1.359 1.083 -1.733 1.00 0.00 N ATOM 462 CA LEU B 11 -0.427 0.236 -0.978 1.00 0.00 C ATOM 463 C LEU B 11 -0.855 -1.241 -0.994 1.00 0.00 C ATOM 464 O LEU B 11 -0.008 -2.116 -1.161 1.00 0.00 O ATOM 465 CB LEU B 11 -0.298 0.785 0.455 1.00 0.00 C ATOM 466 CG LEU B 11 0.712 0.051 1.359 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.134 0.038 0.795 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.758 0.736 2.727 1.00 0.00 C ATOM 0 H LEU B 11 -1.875 1.742 -1.150 1.00 0.00 H new ATOM 0 HA LEU B 11 0.552 0.268 -1.457 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.012 1.835 0.399 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.278 0.747 0.930 1.00 0.00 H new ATOM 0 HG LEU B 11 0.369 -0.981 1.428 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.793 -0.494 1.481 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.137 -0.463 -0.173 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.487 1.062 0.674 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.471 0.219 3.369 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.066 1.774 2.604 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.231 0.703 3.184 1.00 0.00 H new ATOM 480 N VAL B 12 -2.158 -1.525 -0.884 1.00 0.00 N ATOM 481 CA VAL B 12 -2.713 -2.890 -0.969 1.00 0.00 C ATOM 482 C VAL B 12 -2.492 -3.504 -2.357 1.00 0.00 C ATOM 483 O VAL B 12 -1.997 -4.625 -2.450 1.00 0.00 O ATOM 484 CB VAL B 12 -4.203 -2.893 -0.573 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.916 -4.208 -0.901 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.347 -2.651 0.935 1.00 0.00 C ATOM 0 H VAL B 12 -2.868 -0.809 -0.732 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.176 -3.519 -0.259 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.666 -2.097 -1.156 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.960 -4.141 -0.596 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.862 -4.393 -1.974 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.434 -5.027 -0.367 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.403 -2.655 1.205 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.830 -3.440 1.481 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.910 -1.686 1.192 1.00 0.00 H new ATOM 496 N GLU B 13 -2.781 -2.771 -3.438 1.00 0.00 N ATOM 497 CA GLU B 13 -2.475 -3.217 -4.809 1.00 0.00 C ATOM 498 C GLU B 13 -0.980 -3.491 -4.993 1.00 0.00 C ATOM 499 O GLU B 13 -0.595 -4.540 -5.512 1.00 0.00 O ATOM 500 CB GLU B 13 -2.891 -2.153 -5.839 1.00 0.00 C ATOM 501 CG GLU B 13 -4.405 -2.086 -6.084 1.00 0.00 C ATOM 502 CD GLU B 13 -4.911 -3.298 -6.889 1.00 0.00 C ATOM 503 OE1 GLU B 13 -4.862 -3.263 -8.143 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.373 -4.292 -6.277 1.00 0.00 O ATOM 0 H GLU B 13 -3.231 -1.857 -3.392 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.037 -4.137 -4.967 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.544 -1.177 -5.500 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.388 -2.359 -6.784 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -4.926 -2.042 -5.128 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -4.646 -1.168 -6.620 1.00 0.00 H new ATOM 511 N ALA B 14 -0.129 -2.573 -4.530 1.00 0.00 N ATOM 512 CA ALA B 14 1.313 -2.711 -4.644 1.00 0.00 C ATOM 513 C ALA B 14 1.843 -3.924 -3.856 1.00 0.00 C ATOM 514 O ALA B 14 2.685 -4.669 -4.357 1.00 0.00 O ATOM 515 CB ALA B 14 1.952 -1.396 -4.200 1.00 0.00 C ATOM 0 H ALA B 14 -0.427 -1.715 -4.066 1.00 0.00 H new ATOM 0 HA ALA B 14 1.584 -2.909 -5.681 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.036 -1.474 -4.277 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.601 -0.586 -4.840 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.675 -1.188 -3.166 1.00 0.00 H new ATOM 521 N LEU B 15 1.302 -4.193 -2.666 1.00 0.00 N ATOM 522 CA LEU B 15 1.654 -5.369 -1.868 1.00 0.00 C ATOM 523 C LEU B 15 1.125 -6.683 -2.461 1.00 0.00 C ATOM 524 O LEU B 15 1.814 -7.696 -2.353 1.00 0.00 O ATOM 525 CB LEU B 15 1.180 -5.162 -0.421 1.00 0.00 C ATOM 526 CG LEU B 15 2.087 -4.211 0.376 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.423 -3.779 1.684 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.399 -4.909 0.736 1.00 0.00 C ATOM 0 H LEU B 15 0.602 -3.596 -2.226 1.00 0.00 H new ATOM 0 HA LEU B 15 2.739 -5.469 -1.881 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.165 -4.765 -0.430 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.141 -6.127 0.084 1.00 0.00 H new ATOM 0 HG LEU B 15 2.270 -3.340 -0.253 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.089 -3.107 2.225 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.488 -3.264 1.465 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.219 -4.658 2.296 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.032 -4.225 1.300 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.188 -5.791 1.341 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.913 -5.210 -0.177 1.00 0.00 H new ATOM 540 N TYR B 16 -0.010 -6.689 -3.166 1.00 0.00 N ATOM 541 CA TYR B 16 -0.419 -7.856 -3.959 1.00 0.00 C ATOM 542 C TYR B 16 0.520 -8.115 -5.153 1.00 0.00 C ATOM 543 O TYR B 16 0.803 -9.275 -5.460 1.00 0.00 O ATOM 544 CB TYR B 16 -1.886 -7.733 -4.406 1.00 0.00 C ATOM 545 CG TYR B 16 -2.896 -8.139 -3.346 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.843 -9.434 -2.792 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.906 -7.247 -2.933 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.759 -9.822 -1.800 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.843 -7.641 -1.956 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.764 -8.928 -1.380 1.00 0.00 C ATOM 551 OH TYR B 16 -5.658 -9.322 -0.434 1.00 0.00 O ATOM 0 H TYR B 16 -0.660 -5.904 -3.205 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.338 -8.728 -3.310 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.079 -6.701 -4.700 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.037 -8.350 -5.291 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.093 -10.133 -3.132 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.962 -6.259 -3.366 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.693 -10.806 -1.359 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.621 -6.958 -1.648 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.500 -10.262 -0.206 1.00 0.00 H new ATOM 561 N LEU B 17 1.075 -7.072 -5.784 1.00 0.00 N ATOM 562 CA LEU B 17 2.057 -7.219 -6.868 1.00 0.00 C ATOM 563 C LEU B 17 3.439 -7.698 -6.372 1.00 0.00 C ATOM 564 O LEU B 17 4.062 -8.535 -7.029 1.00 0.00 O ATOM 565 CB LEU B 17 2.183 -5.891 -7.641 1.00 0.00 C ATOM 566 CG LEU B 17 0.941 -5.473 -8.452 1.00 0.00 C ATOM 567 CD1 LEU B 17 1.131 -4.048 -8.976 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.697 -6.394 -9.650 1.00 0.00 C ATOM 0 H LEU B 17 0.856 -6.102 -5.558 1.00 0.00 H new ATOM 0 HA LEU B 17 1.688 -7.998 -7.535 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.415 -5.098 -6.930 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.031 -5.966 -8.322 1.00 0.00 H new ATOM 0 HG LEU B 17 0.082 -5.538 -7.784 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.253 -3.751 -9.550 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.263 -3.366 -8.136 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.013 -4.010 -9.616 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.188 -6.060 -10.191 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.561 -6.364 -10.314 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.545 -7.415 -9.299 1.00 0.00 H new ATOM 580 N VAL B 18 3.917 -7.205 -5.222 1.00 0.00 N ATOM 581 CA VAL B 18 5.252 -7.538 -4.668 1.00 0.00 C ATOM 582 C VAL B 18 5.242 -8.826 -3.834 1.00 0.00 C ATOM 583 O VAL B 18 6.176 -9.625 -3.926 1.00 0.00 O ATOM 584 CB VAL B 18 5.810 -6.347 -3.856 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.181 -6.611 -3.218 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.993 -5.133 -4.773 1.00 0.00 C ATOM 0 H VAL B 18 3.389 -6.557 -4.638 1.00 0.00 H new ATOM 0 HA VAL B 18 5.915 -7.727 -5.513 1.00 0.00 H new ATOM 0 HB VAL B 18 5.081 -6.179 -3.063 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.502 -5.727 -2.666 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.108 -7.458 -2.536 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.908 -6.836 -3.998 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.386 -4.297 -4.195 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.691 -5.382 -5.572 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.032 -4.855 -5.205 1.00 0.00 H new ATOM 596 N CYS B 19 4.189 -9.046 -3.042 1.00 0.00 N ATOM 597 CA CYS B 19 4.107 -10.106 -2.024 1.00 0.00 C ATOM 598 C CYS B 19 2.857 -11.006 -2.117 1.00 0.00 C ATOM 599 O CYS B 19 2.735 -11.947 -1.331 1.00 0.00 O ATOM 600 CB CYS B 19 4.168 -9.452 -0.639 1.00 0.00 C ATOM 601 SG CYS B 19 5.619 -8.435 -0.285 1.00 0.00 S ATOM 0 H CYS B 19 3.344 -8.477 -3.090 1.00 0.00 H new ATOM 0 HA CYS B 19 4.951 -10.772 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.280 -8.832 -0.516 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.113 -10.240 0.112 1.00 0.00 H new ATOM 606 N GLY B 20 1.918 -10.745 -3.032 1.00 0.00 N ATOM 607 CA GLY B 20 0.747 -11.604 -3.272 1.00 0.00 C ATOM 608 C GLY B 20 1.009 -12.723 -4.285 1.00 0.00 C ATOM 609 O GLY B 20 0.503 -13.834 -4.122 1.00 0.00 O ATOM 0 H GLY B 20 1.947 -9.923 -3.635 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.431 -12.046 -2.327 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -0.079 -10.988 -3.628 1.00 0.00 H new ATOM 613 N GLU B 21 1.846 -12.459 -5.293 1.00 0.00 N ATOM 614 CA GLU B 21 2.239 -13.401 -6.353 1.00 0.00 C ATOM 615 C GLU B 21 3.769 -13.356 -6.593 1.00 0.00 C ATOM 616 O GLU B 21 4.263 -12.579 -7.412 1.00 0.00 O ATOM 617 CB GLU B 21 1.415 -13.103 -7.620 1.00 0.00 C ATOM 618 CG GLU B 21 1.591 -14.190 -8.689 1.00 0.00 C ATOM 619 CD GLU B 21 0.705 -13.907 -9.918 1.00 0.00 C ATOM 620 OE1 GLU B 21 -0.464 -14.365 -9.949 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 1.174 -13.238 -10.872 1.00 0.00 O ATOM 0 H GLU B 21 2.288 -11.546 -5.400 1.00 0.00 H new ATOM 0 HA GLU B 21 2.019 -14.424 -6.048 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.361 -13.022 -7.356 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.716 -12.139 -8.030 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.636 -14.239 -8.994 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.336 -15.163 -8.269 1.00 0.00 H new ATOM 628 N ARG B 22 4.578 -14.153 -5.877 1.00 0.00 N ATOM 629 CA ARG B 22 4.199 -15.073 -4.786 1.00 0.00 C ATOM 630 C ARG B 22 5.295 -15.129 -3.701 1.00 0.00 C ATOM 631 O ARG B 22 6.478 -15.194 -4.036 1.00 0.00 O ATOM 632 CB ARG B 22 3.914 -16.471 -5.389 1.00 0.00 C ATOM 633 CG ARG B 22 3.087 -17.416 -4.501 1.00 0.00 C ATOM 634 CD ARG B 22 1.661 -16.885 -4.295 1.00 0.00 C ATOM 635 NE ARG B 22 0.854 -17.744 -3.412 1.00 0.00 N ATOM 636 CZ ARG B 22 -0.231 -17.372 -2.753 1.00 0.00 C ATOM 637 NH1 ARG B 22 -0.696 -16.154 -2.799 1.00 0.00 N ATOM 638 NH2 ARG B 22 -0.875 -18.231 -2.015 1.00 0.00 N1+ ATOM 0 H ARG B 22 5.582 -14.175 -6.055 1.00 0.00 H new ATOM 0 HA ARG B 22 3.296 -14.709 -4.296 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.391 -16.340 -6.336 1.00 0.00 H new ATOM 0 HB3 ARG B 22 4.866 -16.952 -5.614 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.046 -18.405 -4.958 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.577 -17.532 -3.534 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.709 -15.881 -3.873 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.167 -16.800 -5.263 1.00 0.00 H new ATOM 0 HE ARG B 22 1.158 -18.711 -3.299 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.219 -15.447 -3.359 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.536 -15.909 -2.275 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.543 -19.193 -1.944 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.711 -17.942 -1.508 1.00 0.00 H new ATOM 652 N GLY B 23 4.969 -15.113 -2.408 1.00 0.00 N ATOM 653 CA GLY B 23 3.632 -15.008 -1.804 1.00 0.00 C ATOM 654 C GLY B 23 3.659 -14.748 -0.293 1.00 0.00 C ATOM 655 O GLY B 23 4.721 -14.768 0.336 1.00 0.00 O ATOM 0 H GLY B 23 5.692 -15.179 -1.692 1.00 0.00 H new ATOM 0 HA2 GLY B 23 3.084 -14.203 -2.293 1.00 0.00 H new ATOM 0 HA3 GLY B 23 3.083 -15.930 -1.996 1.00 0.00 H new HETATM 659 N DHI B 24 2.473 -14.526 0.289 1.00 0.00 N HETATM 660 CA DHI B 24 2.241 -14.465 1.744 1.00 0.00 C HETATM 661 C DHI B 24 1.446 -13.224 2.206 1.00 0.00 C HETATM 662 O DHI B 24 0.911 -13.215 3.318 1.00 0.00 O HETATM 663 CB DHI B 24 1.575 -15.778 2.199 1.00 0.00 C HETATM 664 CG DHI B 24 2.379 -17.015 1.877 1.00 0.00 C HETATM 665 ND1 DHI B 24 3.418 -17.538 2.654 1.00 0.00 N HETATM 666 CD2 DHI B 24 2.222 -17.798 0.770 1.00 0.00 C HETATM 667 CE1 DHI B 24 3.864 -18.621 1.994 1.00 0.00 C HETATM 668 NE2 DHI B 24 3.164 -18.800 0.859 1.00 0.00 N HETATM 0 HE2 DHI B 24 3.306 -19.549 0.181 1.00 0.00 H new HETATM 0 HE1 DHI B 24 4.678 -19.263 2.331 1.00 0.00 H new HETATM 0 HD2 DHI B 24 1.494 -17.658 -0.029 1.00 0.00 H new HETATM 0 HD1 DHI B 24 3.766 -17.172 3.540 1.00 0.00 H new HETATM 0 HB3 DHI B 24 1.408 -15.735 3.275 1.00 0.00 H new HETATM 0 HB2 DHI B 24 0.596 -15.860 1.727 1.00 0.00 H new HETATM 0 HA DHI B 24 3.212 -14.354 2.226 1.00 0.00 H new ATOM 676 N PHE B 25 1.330 -12.180 1.375 1.00 0.00 N ATOM 677 CA PHE B 25 0.497 -11.005 1.679 1.00 0.00 C ATOM 678 C PHE B 25 -0.994 -11.253 1.375 1.00 0.00 C ATOM 679 O PHE B 25 -1.346 -11.803 0.328 1.00 0.00 O ATOM 680 CB PHE B 25 1.021 -9.764 0.944 1.00 0.00 C ATOM 681 CG PHE B 25 0.140 -8.539 1.114 1.00 0.00 C ATOM 682 CD1 PHE B 25 0.241 -7.737 2.269 1.00 0.00 C ATOM 683 CD2 PHE B 25 -0.826 -8.231 0.135 1.00 0.00 C ATOM 684 CE1 PHE B 25 -0.633 -6.650 2.449 1.00 0.00 C ATOM 685 CE2 PHE B 25 -1.691 -7.137 0.311 1.00 0.00 C ATOM 686 CZ PHE B 25 -1.597 -6.350 1.471 1.00 0.00 C ATOM 0 H PHE B 25 1.808 -12.124 0.476 1.00 0.00 H new ATOM 0 HA PHE B 25 0.570 -10.822 2.751 1.00 0.00 H new ATOM 0 HB2 PHE B 25 2.023 -9.534 1.306 1.00 0.00 H new ATOM 0 HB3 PHE B 25 1.111 -9.992 -0.118 1.00 0.00 H new ATOM 0 HD1 PHE B 25 0.990 -7.957 3.016 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -0.902 -8.838 -0.755 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -0.563 -6.044 3.341 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -2.426 -6.902 -0.444 1.00 0.00 H new ATOM 0 HZ PHE B 25 -2.266 -5.514 1.611 1.00 0.00 H new ATOM 696 N TYR B 26 -1.865 -10.798 2.282 1.00 0.00 N ATOM 697 CA TYR B 26 -3.321 -10.747 2.116 1.00 0.00 C ATOM 698 C TYR B 26 -3.939 -9.659 3.011 1.00 0.00 C ATOM 699 O TYR B 26 -3.541 -9.502 4.169 1.00 0.00 O ATOM 700 CB TYR B 26 -3.938 -12.112 2.466 1.00 0.00 C ATOM 701 CG TYR B 26 -5.450 -12.140 2.339 1.00 0.00 C ATOM 702 CD1 TYR B 26 -6.039 -12.221 1.063 1.00 0.00 C ATOM 703 CD2 TYR B 26 -6.268 -12.032 3.483 1.00 0.00 C ATOM 704 CE1 TYR B 26 -7.439 -12.193 0.925 1.00 0.00 C ATOM 705 CE2 TYR B 26 -7.669 -12.018 3.349 1.00 0.00 C ATOM 706 CZ TYR B 26 -8.260 -12.094 2.069 1.00 0.00 C ATOM 707 OH TYR B 26 -9.616 -12.071 1.948 1.00 0.00 O ATOM 0 H TYR B 26 -1.562 -10.441 3.188 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.536 -10.505 1.075 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.512 -12.873 1.813 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.661 -12.377 3.487 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.414 -12.305 0.186 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.819 -11.960 4.463 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.886 -12.247 -0.057 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.293 -11.949 4.227 1.00 0.00 H new ATOM 0 HH TYR B 26 -10.023 -12.000 2.837 1.00 0.00 H new ATOM 717 N THR B 27 -4.961 -8.967 2.502 1.00 0.00 N ATOM 718 CA THR B 27 -5.863 -8.089 3.270 1.00 0.00 C ATOM 719 C THR B 27 -7.312 -8.236 2.771 1.00 0.00 C ATOM 720 O THR B 27 -7.537 -8.140 1.560 1.00 0.00 O ATOM 721 CB THR B 27 -5.461 -6.603 3.196 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.205 -6.192 1.869 1.00 0.00 O ATOM 723 CG2 THR B 27 -4.217 -6.277 4.019 1.00 0.00 C ATOM 0 H THR B 27 -5.196 -9.000 1.510 1.00 0.00 H new ATOM 0 HA THR B 27 -5.783 -8.407 4.309 1.00 0.00 H new ATOM 0 HB THR B 27 -6.317 -6.068 3.606 1.00 0.00 H new ATOM 0 HG1 THR B 27 -4.240 -6.213 1.701 1.00 0.00 H new ATOM 0 HG21 THR B 27 -3.986 -5.216 3.925 1.00 0.00 H new ATOM 0 HG22 THR B 27 -4.400 -6.517 5.066 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.375 -6.865 3.654 1.00 0.00 H new ATOM 731 N PRO B 28 -8.315 -8.419 3.656 1.00 0.00 N ATOM 732 CA PRO B 28 -9.715 -8.652 3.278 1.00 0.00 C ATOM 733 C PRO B 28 -10.452 -7.347 2.906 1.00 0.00 C ATOM 734 O PRO B 28 -11.390 -6.915 3.583 1.00 0.00 O ATOM 735 CB PRO B 28 -10.320 -9.410 4.468 1.00 0.00 C ATOM 736 CG PRO B 28 -9.557 -8.839 5.662 1.00 0.00 C ATOM 737 CD PRO B 28 -8.158 -8.603 5.096 1.00 0.00 C ATOM 0 HA PRO B 28 -9.809 -9.240 2.365 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -11.393 -9.237 4.554 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -10.178 -10.487 4.375 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -10.007 -7.914 6.024 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -9.541 -9.535 6.501 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -7.699 -7.725 5.551 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -7.506 -9.450 5.309 1.00 0.00 H new ATOM 745 N LYS B 29 -9.999 -6.685 1.836 1.00 0.00 N ATOM 746 CA LYS B 29 -10.585 -5.455 1.266 1.00 0.00 C ATOM 747 C LYS B 29 -11.624 -5.760 0.173 1.00 0.00 C ATOM 748 O LYS B 29 -11.595 -6.833 -0.437 1.00 0.00 O ATOM 749 CB LYS B 29 -9.465 -4.542 0.729 1.00 0.00 C ATOM 750 CG LYS B 29 -8.386 -4.115 1.743 1.00 0.00 C ATOM 751 CD LYS B 29 -8.880 -3.256 2.921 1.00 0.00 C ATOM 752 CE LYS B 29 -9.387 -4.088 4.108 1.00 0.00 C ATOM 753 NZ LYS B 29 -9.822 -3.222 5.236 1.00 0.00 N1+ ATOM 0 H LYS B 29 -9.179 -7.001 1.317 1.00 0.00 H new ATOM 0 HA LYS B 29 -11.116 -4.935 2.063 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -8.973 -5.054 -0.098 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -9.924 -3.642 0.319 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -7.915 -5.012 2.144 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -7.613 -3.560 1.211 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -8.068 -2.612 3.258 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -9.681 -2.603 2.575 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -10.220 -4.713 3.786 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -8.597 -4.759 4.447 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -10.158 -3.816 6.020 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -9.020 -2.644 5.559 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -10.592 -2.599 4.919 1.00 0.00 H new ATOM 767 N THR B 30 -12.511 -4.789 -0.078 1.00 0.00 N ATOM 768 CA THR B 30 -13.604 -4.801 -1.083 1.00 0.00 C ATOM 769 C THR B 30 -14.507 -6.042 -0.984 1.00 0.00 C ATOM 770 O THR B 30 -14.427 -6.966 -1.826 1.00 0.00 O ATOM 771 CB THR B 30 -13.068 -4.543 -2.504 1.00 0.00 C ATOM 772 OG1 THR B 30 -12.169 -3.448 -2.472 1.00 0.00 O ATOM 773 CG2 THR B 30 -14.181 -4.169 -3.488 1.00 0.00 C ATOM 774 OXT THR B 30 -15.322 -6.081 -0.032 1.00 0.00 O1- ATOM 0 H THR B 30 -12.491 -3.913 0.445 1.00 0.00 H new ATOM 0 HA THR B 30 -14.262 -3.965 -0.843 1.00 0.00 H new ATOM 0 HB THR B 30 -12.590 -5.466 -2.833 1.00 0.00 H new ATOM 0 HG1 THR B 30 -11.824 -3.281 -3.374 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.752 -3.997 -4.475 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.905 -4.981 -3.544 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.679 -3.262 -3.146 1.00 0.00 H new TER 782 THR B 30