USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 359 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: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00329 USER MOD Single : A 15 ASN : amide:sc= 0.0524 X(o=0.052,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0.601 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00183 USER MOD Single : A 34 ASN : amide:sc= -2.8! K(o=-2.8!,f=-1.4) USER MOD Single : A 35 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.007) USER MOD Single : A 39 SER OG : rot -96:sc= -1.42! USER MOD Single : A 47 SER OG : rot -160:sc= -0.167 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -10.419 6.413 -0.704 1.00 5.70 N HETATM 2 CA PCA A 1 -11.144 5.132 -0.750 1.00 5.13 C HETATM 3 CB PCA A 1 -11.356 4.646 0.689 1.00 5.02 C HETATM 4 CG PCA A 1 -10.441 5.510 1.501 1.00 5.64 C HETATM 5 CD PCA A 1 -9.945 6.553 0.515 1.00 5.99 C HETATM 6 OE PCA A 1 -8.937 7.221 0.761 1.00 6.64 O HETATM 7 C PCA A 1 -12.487 5.282 -1.455 1.00 5.46 C HETATM 8 O PCA A 1 -13.476 5.667 -0.834 1.00 5.99 O HETATM 0 H2 PCA A 1 -9.509 6.280 -0.218 1.00 5.70 H new HETATM 0 HA PCA A 1 -10.557 4.407 -1.314 1.00 5.13 H new HETATM 0 HB2 PCA A 1 -12.394 4.761 1.000 1.00 5.02 H new HETATM 0 HB3 PCA A 1 -11.106 3.590 0.795 1.00 5.02 H new HETATM 0 HG2 PCA A 1 -10.966 5.970 2.338 1.00 5.64 H new HETATM 0 HG3 PCA A 1 -9.616 4.934 1.920 1.00 5.64 H new ATOM 16 N PRO A 2 -12.546 4.993 -2.766 1.00 5.46 N ATOM 17 CA PRO A 2 -13.805 4.963 -3.506 1.00 6.08 C ATOM 18 C PRO A 2 -14.563 3.688 -3.175 1.00 6.14 C ATOM 19 O PRO A 2 -15.765 3.704 -2.913 1.00 6.85 O ATOM 20 CB PRO A 2 -13.372 4.972 -4.981 1.00 6.33 C ATOM 21 CG PRO A 2 -11.887 5.157 -4.971 1.00 5.89 C ATOM 22 CD PRO A 2 -11.414 4.665 -3.634 1.00 5.23 C ATOM 0 HA PRO A 2 -14.466 5.796 -3.265 1.00 6.08 H new ATOM 0 HB2 PRO A 2 -13.646 4.039 -5.474 1.00 6.33 H new ATOM 0 HB3 PRO A 2 -13.862 5.778 -5.527 1.00 6.33 H new ATOM 0 HG2 PRO A 2 -11.419 4.596 -5.780 1.00 5.89 H new ATOM 0 HG3 PRO A 2 -11.624 6.205 -5.116 1.00 5.89 H new ATOM 0 HD2 PRO A 2 -11.205 3.595 -3.644 1.00 5.23 H new ATOM 0 HD3 PRO A 2 -10.499 5.165 -3.316 1.00 5.23 H new ATOM 30 N PHE A 3 -13.828 2.587 -3.180 1.00 5.51 N ATOM 31 CA PHE A 3 -14.342 1.312 -2.723 1.00 5.56 C ATOM 32 C PHE A 3 -14.255 1.273 -1.202 1.00 5.09 C ATOM 33 O PHE A 3 -13.564 2.097 -0.602 1.00 4.70 O ATOM 34 CB PHE A 3 -13.529 0.152 -3.326 1.00 5.47 C ATOM 35 CG PHE A 3 -12.258 -0.158 -2.578 1.00 4.67 C ATOM 36 CD1 PHE A 3 -12.145 -1.327 -1.839 1.00 4.43 C ATOM 37 CD2 PHE A 3 -11.186 0.722 -2.595 1.00 4.34 C ATOM 38 CE1 PHE A 3 -10.993 -1.609 -1.133 1.00 3.85 C ATOM 39 CE2 PHE A 3 -10.032 0.442 -1.891 1.00 3.86 C ATOM 40 CZ PHE A 3 -9.937 -0.723 -1.159 1.00 3.59 C ATOM 0 H PHE A 3 -12.860 2.555 -3.501 1.00 5.51 H new ATOM 0 HA PHE A 3 -15.378 1.201 -3.044 1.00 5.56 H new ATOM 0 HB2 PHE A 3 -14.152 -0.742 -3.349 1.00 5.47 H new ATOM 0 HB3 PHE A 3 -13.281 0.394 -4.359 1.00 5.47 H new ATOM 0 HD1 PHE A 3 -12.969 -2.025 -1.816 1.00 4.43 H new ATOM 0 HD2 PHE A 3 -11.255 1.636 -3.165 1.00 4.34 H new ATOM 0 HE1 PHE A 3 -10.919 -2.522 -0.561 1.00 3.85 H new ATOM 0 HE2 PHE A 3 -9.204 1.135 -1.913 1.00 3.86 H new ATOM 0 HZ PHE A 3 -9.035 -0.941 -0.606 1.00 3.59 H new ATOM 50 N ILE A 4 -14.948 0.331 -0.581 1.00 5.38 N ATOM 51 CA ILE A 4 -14.861 0.162 0.862 1.00 5.21 C ATOM 52 C ILE A 4 -13.680 -0.742 1.219 1.00 4.49 C ATOM 53 O ILE A 4 -13.692 -1.942 0.936 1.00 4.63 O ATOM 54 CB ILE A 4 -16.176 -0.407 1.460 1.00 6.15 C ATOM 55 CG1 ILE A 4 -16.047 -0.601 2.976 1.00 6.46 C ATOM 56 CG2 ILE A 4 -16.565 -1.719 0.789 1.00 6.56 C ATOM 57 CD1 ILE A 4 -15.881 0.690 3.750 1.00 6.59 C ATOM 0 H ILE A 4 -15.573 -0.325 -1.050 1.00 5.38 H new ATOM 0 HA ILE A 4 -14.703 1.148 1.299 1.00 5.21 H new ATOM 0 HB ILE A 4 -16.966 0.319 1.269 1.00 6.15 H new ATOM 0 HG12 ILE A 4 -16.932 -1.121 3.342 1.00 6.46 H new ATOM 0 HG13 ILE A 4 -15.192 -1.246 3.178 1.00 6.46 H new ATOM 0 HG21 ILE A 4 -17.490 -2.093 1.229 1.00 6.56 H new ATOM 0 HG22 ILE A 4 -16.712 -1.552 -0.278 1.00 6.56 H new ATOM 0 HG23 ILE A 4 -15.771 -2.452 0.935 1.00 6.56 H new ATOM 0 HD11 ILE A 4 -15.797 0.468 4.814 1.00 6.59 H new ATOM 0 HD12 ILE A 4 -14.980 1.203 3.414 1.00 6.59 H new ATOM 0 HD13 ILE A 4 -16.747 1.330 3.580 1.00 6.59 H new ATOM 69 N PRO A 5 -12.616 -0.160 1.799 1.00 3.89 N ATOM 70 CA PRO A 5 -11.433 -0.913 2.209 1.00 3.34 C ATOM 71 C PRO A 5 -11.768 -2.142 3.044 1.00 3.70 C ATOM 72 O PRO A 5 -12.289 -2.043 4.157 1.00 4.30 O ATOM 73 CB PRO A 5 -10.643 0.095 3.034 1.00 3.41 C ATOM 74 CG PRO A 5 -11.021 1.415 2.468 1.00 3.97 C ATOM 75 CD PRO A 5 -12.463 1.286 2.065 1.00 3.99 C ATOM 0 HA PRO A 5 -10.890 -1.306 1.349 1.00 3.34 H new ATOM 0 HB2 PRO A 5 -10.898 0.029 4.092 1.00 3.41 H new ATOM 0 HB3 PRO A 5 -9.570 -0.079 2.953 1.00 3.41 H new ATOM 0 HG2 PRO A 5 -10.889 2.209 3.203 1.00 3.97 H new ATOM 0 HG3 PRO A 5 -10.396 1.667 1.611 1.00 3.97 H new ATOM 0 HD2 PRO A 5 -13.133 1.622 2.856 1.00 3.99 H new ATOM 0 HD3 PRO A 5 -12.688 1.883 1.181 1.00 3.99 H new ATOM 83 N ARG A 6 -11.474 -3.299 2.480 1.00 3.62 N ATOM 84 CA ARG A 6 -11.653 -4.570 3.161 1.00 4.03 C ATOM 85 C ARG A 6 -10.473 -4.782 4.121 1.00 3.50 C ATOM 86 O ARG A 6 -9.599 -3.922 4.186 1.00 2.92 O ATOM 87 CB ARG A 6 -11.733 -5.687 2.109 1.00 4.53 C ATOM 88 CG ARG A 6 -12.645 -5.353 0.929 1.00 5.20 C ATOM 89 CD ARG A 6 -14.097 -5.201 1.350 1.00 5.63 C ATOM 90 NE ARG A 6 -14.644 -6.436 1.906 1.00 5.97 N ATOM 91 CZ ARG A 6 -15.925 -6.596 2.234 1.00 6.47 C ATOM 92 NH1 ARG A 6 -16.795 -5.613 2.032 1.00 6.66 N ATOM 93 NH2 ARG A 6 -16.332 -7.744 2.754 1.00 7.04 N ATOM 0 H ARG A 6 -11.103 -3.385 1.534 1.00 3.62 H new ATOM 0 HA ARG A 6 -12.575 -4.581 3.742 1.00 4.03 H new ATOM 0 HB2 ARG A 6 -10.730 -5.895 1.735 1.00 4.53 H new ATOM 0 HB3 ARG A 6 -12.090 -6.599 2.587 1.00 4.53 H new ATOM 0 HG2 ARG A 6 -12.306 -4.429 0.460 1.00 5.20 H new ATOM 0 HG3 ARG A 6 -12.567 -6.139 0.178 1.00 5.20 H new ATOM 0 HD2 ARG A 6 -14.177 -4.405 2.090 1.00 5.63 H new ATOM 0 HD3 ARG A 6 -14.693 -4.897 0.489 1.00 5.63 H new ATOM 0 HE ARG A 6 -14.009 -7.221 2.051 1.00 5.97 H new ATOM 0 HH11 ARG A 6 -16.483 -4.732 1.624 1.00 6.66 H new ATOM 0 HH12 ARG A 6 -17.775 -5.739 2.285 1.00 6.66 H new ATOM 0 HH21 ARG A 6 -15.665 -8.502 2.902 1.00 7.04 H new ATOM 0 HH22 ARG A 6 -17.312 -7.870 3.007 1.00 7.04 H new ATOM 107 N PRO A 7 -10.424 -5.883 4.898 1.00 3.92 N ATOM 108 CA PRO A 7 -9.261 -6.183 5.753 1.00 3.63 C ATOM 109 C PRO A 7 -7.931 -6.014 5.008 1.00 3.02 C ATOM 110 O PRO A 7 -7.796 -6.439 3.860 1.00 3.30 O ATOM 111 CB PRO A 7 -9.488 -7.645 6.131 1.00 4.43 C ATOM 112 CG PRO A 7 -10.968 -7.800 6.141 1.00 5.21 C ATOM 113 CD PRO A 7 -11.489 -6.897 5.052 1.00 4.91 C ATOM 0 HA PRO A 7 -9.187 -5.511 6.608 1.00 3.63 H new ATOM 0 HB2 PRO A 7 -9.023 -8.318 5.411 1.00 4.43 H new ATOM 0 HB3 PRO A 7 -9.058 -7.875 7.106 1.00 4.43 H new ATOM 0 HG2 PRO A 7 -11.253 -8.836 5.958 1.00 5.21 H new ATOM 0 HG3 PRO A 7 -11.383 -7.522 7.110 1.00 5.21 H new ATOM 0 HD2 PRO A 7 -11.658 -7.444 4.125 1.00 4.91 H new ATOM 0 HD3 PRO A 7 -12.439 -6.441 5.330 1.00 4.91 H new ATOM 121 N ILE A 8 -6.970 -5.371 5.664 1.00 2.69 N ATOM 122 CA ILE A 8 -5.667 -5.079 5.062 1.00 2.58 C ATOM 123 C ILE A 8 -4.926 -6.345 4.649 1.00 2.13 C ATOM 124 O ILE A 8 -4.781 -7.289 5.430 1.00 2.28 O ATOM 125 CB ILE A 8 -4.774 -4.259 6.028 1.00 3.30 C ATOM 126 CG1 ILE A 8 -5.283 -2.823 6.132 1.00 3.82 C ATOM 127 CG2 ILE A 8 -3.318 -4.270 5.576 1.00 3.86 C ATOM 128 CD1 ILE A 8 -4.471 -1.943 7.058 1.00 4.18 C ATOM 0 H ILE A 8 -7.068 -5.038 6.623 1.00 2.69 H new ATOM 0 HA ILE A 8 -5.870 -4.491 4.167 1.00 2.58 H new ATOM 0 HB ILE A 8 -4.827 -4.726 7.012 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -5.287 -2.378 5.137 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -6.316 -2.840 6.478 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -2.716 -3.687 6.273 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -2.952 -5.297 5.552 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -3.243 -3.835 4.580 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -4.899 -0.941 7.075 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -4.487 -2.361 8.064 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -3.442 -1.892 6.702 1.00 4.18 H new ATOM 140 N ASP A 9 -4.467 -6.348 3.407 1.00 2.04 N ATOM 141 CA ASP A 9 -3.656 -7.432 2.878 1.00 1.78 C ATOM 142 C ASP A 9 -2.198 -7.012 2.821 1.00 1.48 C ATOM 143 O ASP A 9 -1.873 -5.834 2.974 1.00 1.71 O ATOM 144 CB ASP A 9 -4.117 -7.840 1.475 1.00 2.14 C ATOM 145 CG ASP A 9 -5.428 -8.596 1.482 1.00 2.77 C ATOM 146 OD1 ASP A 9 -6.468 -8.006 1.124 1.00 3.25 O ATOM 147 OD2 ASP A 9 -5.420 -9.795 1.829 1.00 3.14 O ATOM 0 H ASP A 9 -4.646 -5.599 2.738 1.00 2.04 H new ATOM 0 HA ASP A 9 -3.771 -8.287 3.544 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -4.222 -6.947 0.859 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -3.349 -8.459 1.011 1.00 2.14 H new ATOM 152 N THR A 10 -1.327 -7.984 2.643 1.00 1.31 N ATOM 153 CA THR A 10 0.083 -7.725 2.423 1.00 1.13 C ATOM 154 C THR A 10 0.344 -7.419 0.949 1.00 0.97 C ATOM 155 O THR A 10 -0.602 -7.330 0.160 1.00 1.16 O ATOM 156 CB THR A 10 0.941 -8.914 2.881 1.00 1.34 C ATOM 157 OG1 THR A 10 0.432 -10.132 2.321 1.00 1.57 O ATOM 158 CG2 THR A 10 0.947 -9.009 4.399 1.00 1.72 C ATOM 0 H THR A 10 -1.575 -8.974 2.647 1.00 1.31 H new ATOM 0 HA THR A 10 0.364 -6.856 3.018 1.00 1.13 H new ATOM 0 HB THR A 10 1.962 -8.759 2.534 1.00 1.34 H new ATOM 0 HG1 THR A 10 0.986 -10.885 2.617 1.00 1.57 H new ATOM 0 HG21 THR A 10 1.559 -9.856 4.708 1.00 1.72 H new ATOM 0 HG22 THR A 10 1.359 -8.091 4.819 1.00 1.72 H new ATOM 0 HG23 THR A 10 -0.072 -9.147 4.759 1.00 1.72 H new ATOM 166 N CYS A 11 1.613 -7.234 0.585 1.00 0.87 N ATOM 167 CA CYS A 11 2.009 -6.932 -0.800 1.00 0.81 C ATOM 168 C CYS A 11 1.547 -8.022 -1.785 1.00 0.91 C ATOM 169 O CYS A 11 1.836 -7.953 -2.982 1.00 1.04 O ATOM 170 CB CYS A 11 3.534 -6.763 -0.877 1.00 0.89 C ATOM 171 SG CYS A 11 4.171 -6.092 -2.456 1.00 1.00 S ATOM 0 H CYS A 11 2.397 -7.288 1.236 1.00 0.87 H new ATOM 0 HA CYS A 11 1.519 -6.003 -1.091 1.00 0.81 H new ATOM 0 HB2 CYS A 11 3.851 -6.105 -0.068 1.00 0.89 H new ATOM 0 HB3 CYS A 11 3.999 -7.733 -0.700 1.00 0.89 H new ATOM 176 N ARG A 12 0.848 -9.038 -1.278 1.00 1.00 N ATOM 177 CA ARG A 12 0.195 -10.022 -2.130 1.00 1.18 C ATOM 178 C ARG A 12 -0.727 -9.315 -3.130 1.00 1.18 C ATOM 179 O ARG A 12 -0.861 -9.750 -4.274 1.00 1.33 O ATOM 180 CB ARG A 12 -0.575 -11.051 -1.299 1.00 1.40 C ATOM 181 CG ARG A 12 -1.858 -10.545 -0.678 1.00 1.59 C ATOM 182 CD ARG A 12 -2.800 -11.704 -0.445 1.00 2.13 C ATOM 183 NE ARG A 12 -4.155 -11.264 -0.120 1.00 2.71 N ATOM 184 CZ ARG A 12 -5.250 -11.677 -0.758 1.00 3.42 C ATOM 185 NH1 ARG A 12 -5.166 -12.577 -1.728 1.00 3.70 N ATOM 186 NH2 ARG A 12 -6.433 -11.189 -0.412 1.00 4.23 N ATOM 0 H ARG A 12 0.722 -9.198 -0.279 1.00 1.00 H new ATOM 0 HA ARG A 12 0.961 -10.564 -2.685 1.00 1.18 H new ATOM 0 HB2 ARG A 12 -0.809 -11.905 -1.934 1.00 1.40 H new ATOM 0 HB3 ARG A 12 0.077 -11.414 -0.504 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -1.644 -10.042 0.265 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -2.325 -9.809 -1.333 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -2.828 -12.330 -1.337 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -2.417 -12.322 0.367 1.00 2.13 H new ATOM 0 HE ARG A 12 -4.270 -10.598 0.644 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -4.258 -12.959 -1.992 1.00 3.70 H new ATOM 0 HH12 ARG A 12 -6.009 -12.887 -2.211 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -6.501 -10.502 0.338 1.00 4.23 H new ATOM 0 HH22 ARG A 12 -7.275 -11.501 -0.896 1.00 4.23 H new ATOM 200 N LEU A 13 -1.357 -8.223 -2.694 1.00 1.16 N ATOM 201 CA LEU A 13 -2.005 -7.302 -3.619 1.00 1.26 C ATOM 202 C LEU A 13 -0.947 -6.333 -4.104 1.00 1.15 C ATOM 203 O LEU A 13 -0.634 -5.362 -3.431 1.00 1.77 O ATOM 204 CB LEU A 13 -3.151 -6.531 -2.946 1.00 1.81 C ATOM 205 CG LEU A 13 -4.512 -7.230 -2.929 1.00 2.19 C ATOM 206 CD1 LEU A 13 -4.461 -8.508 -2.113 1.00 2.66 C ATOM 207 CD2 LEU A 13 -5.577 -6.292 -2.384 1.00 2.43 C ATOM 0 H LEU A 13 -1.430 -7.959 -1.712 1.00 1.16 H new ATOM 0 HA LEU A 13 -2.442 -7.862 -4.446 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -2.863 -6.316 -1.917 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -3.264 -5.572 -3.452 1.00 1.81 H new ATOM 0 HG LEU A 13 -4.770 -7.498 -3.954 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -5.442 -8.983 -2.119 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -3.727 -9.187 -2.546 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -4.178 -8.273 -1.087 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -6.541 -6.801 -2.377 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -5.316 -5.996 -1.368 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -5.639 -5.406 -3.016 1.00 2.43 H new ATOM 219 N ARG A 14 -0.397 -6.597 -5.268 1.00 1.25 N ATOM 220 CA ARG A 14 0.818 -5.950 -5.680 1.00 1.71 C ATOM 221 C ARG A 14 0.577 -4.911 -6.777 1.00 1.56 C ATOM 222 O ARG A 14 -0.510 -4.838 -7.354 1.00 1.81 O ATOM 223 CB ARG A 14 1.774 -7.044 -6.153 1.00 2.95 C ATOM 224 CG ARG A 14 3.035 -6.517 -6.770 1.00 3.75 C ATOM 225 CD ARG A 14 3.964 -5.904 -5.739 1.00 4.17 C ATOM 226 NE ARG A 14 5.143 -5.315 -6.375 1.00 5.09 N ATOM 227 CZ ARG A 14 6.249 -4.971 -5.726 1.00 6.02 C ATOM 228 NH1 ARG A 14 6.322 -5.101 -4.409 1.00 6.22 N ATOM 229 NH2 ARG A 14 7.285 -4.488 -6.400 1.00 7.01 N ATOM 0 H ARG A 14 -0.777 -7.259 -5.945 1.00 1.25 H new ATOM 0 HA ARG A 14 1.245 -5.398 -4.843 1.00 1.71 H new ATOM 0 HB2 ARG A 14 2.032 -7.680 -5.306 1.00 2.95 H new ATOM 0 HB3 ARG A 14 1.260 -7.674 -6.879 1.00 2.95 H new ATOM 0 HG2 ARG A 14 3.551 -7.327 -7.286 1.00 3.75 H new ATOM 0 HG3 ARG A 14 2.785 -5.768 -7.522 1.00 3.75 H new ATOM 0 HD2 ARG A 14 3.431 -5.139 -5.175 1.00 4.17 H new ATOM 0 HD3 ARG A 14 4.275 -6.667 -5.026 1.00 4.17 H new ATOM 0 HE ARG A 14 5.113 -5.159 -7.382 1.00 5.09 H new ATOM 0 HH11 ARG A 14 5.525 -5.467 -3.888 1.00 6.22 H new ATOM 0 HH12 ARG A 14 7.175 -4.835 -3.917 1.00 6.22 H new ATOM 0 HH21 ARG A 14 7.230 -4.382 -7.413 1.00 7.01 H new ATOM 0 HH22 ARG A 14 8.136 -4.223 -5.905 1.00 7.01 H new ATOM 243 N ASN A 15 1.616 -4.113 -7.032 1.00 1.99 N ATOM 244 CA ASN A 15 1.665 -3.157 -8.127 1.00 2.18 C ATOM 245 C ASN A 15 0.767 -1.970 -7.858 1.00 1.42 C ATOM 246 O ASN A 15 -0.285 -1.806 -8.479 1.00 1.86 O ATOM 247 CB ASN A 15 1.311 -3.811 -9.468 1.00 3.04 C ATOM 248 CG ASN A 15 1.652 -2.926 -10.656 1.00 3.72 C ATOM 249 OD1 ASN A 15 2.760 -2.983 -11.188 1.00 4.04 O ATOM 250 ND2 ASN A 15 0.705 -2.106 -11.086 1.00 4.38 N ATOM 0 H ASN A 15 2.464 -4.118 -6.466 1.00 1.99 H new ATOM 0 HA ASN A 15 2.692 -2.799 -8.194 1.00 2.18 H new ATOM 0 HB2 ASN A 15 1.845 -4.757 -9.559 1.00 3.04 H new ATOM 0 HB3 ASN A 15 0.246 -4.043 -9.486 1.00 3.04 H new ATOM 0 HD21 ASN A 15 0.883 -1.495 -11.883 1.00 4.38 H new ATOM 0 HD22 ASN A 15 -0.202 -2.086 -10.620 1.00 4.38 H new ATOM 257 N GLY A 16 1.173 -1.166 -6.893 1.00 0.94 N ATOM 258 CA GLY A 16 0.564 0.124 -6.733 1.00 1.11 C ATOM 259 C GLY A 16 1.608 1.214 -6.621 1.00 1.12 C ATOM 260 O GLY A 16 1.475 2.231 -7.283 1.00 1.70 O ATOM 0 H GLY A 16 1.910 -1.385 -6.223 1.00 0.94 H new ATOM 0 HA2 GLY A 16 -0.089 0.328 -7.582 1.00 1.11 H new ATOM 0 HA3 GLY A 16 -0.063 0.125 -5.841 1.00 1.11 H new ATOM 264 N ILE A 17 2.629 0.989 -5.776 1.00 0.60 N ATOM 265 CA ILE A 17 3.890 1.751 -5.772 1.00 0.52 C ATOM 266 C ILE A 17 4.932 0.975 -4.949 1.00 0.41 C ATOM 267 O ILE A 17 4.577 0.295 -3.985 1.00 0.59 O ATOM 268 CB ILE A 17 3.764 3.192 -5.173 1.00 0.60 C ATOM 269 CG1 ILE A 17 3.051 4.164 -6.118 1.00 0.90 C ATOM 270 CG2 ILE A 17 5.135 3.758 -4.837 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.833 4.495 -7.370 1.00 1.05 C ATOM 0 H ILE A 17 2.600 0.259 -5.064 1.00 0.60 H new ATOM 0 HA ILE A 17 4.185 1.867 -6.815 1.00 0.52 H new ATOM 0 HB ILE A 17 3.164 3.092 -4.269 1.00 0.60 H new ATOM 0 HG12 ILE A 17 2.091 3.736 -6.405 1.00 0.90 H new ATOM 0 HG13 ILE A 17 2.840 5.088 -5.580 1.00 0.90 H new ATOM 0 HG21 ILE A 17 5.023 4.760 -4.422 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.625 3.115 -4.106 1.00 0.65 H new ATOM 0 HG23 ILE A 17 5.741 3.805 -5.742 1.00 0.65 H new ATOM 0 HD11 ILE A 17 3.259 5.188 -7.985 1.00 1.05 H new ATOM 0 HD12 ILE A 17 4.783 4.954 -7.095 1.00 1.05 H new ATOM 0 HD13 ILE A 17 4.022 3.581 -7.933 1.00 1.05 H new ATOM 283 N CYS A 18 6.198 1.055 -5.330 1.00 0.42 N ATOM 284 CA CYS A 18 7.278 0.631 -4.449 1.00 0.38 C ATOM 285 C CYS A 18 8.112 1.840 -4.058 1.00 0.33 C ATOM 286 O CYS A 18 8.794 2.432 -4.897 1.00 0.39 O ATOM 287 CB CYS A 18 8.166 -0.425 -5.105 1.00 0.46 C ATOM 288 SG CYS A 18 7.870 -2.117 -4.505 1.00 1.28 S ATOM 0 H CYS A 18 6.503 1.407 -6.237 1.00 0.42 H new ATOM 0 HA CYS A 18 6.834 0.180 -3.562 1.00 0.38 H new ATOM 0 HB2 CYS A 18 8.007 -0.400 -6.183 1.00 0.46 H new ATOM 0 HB3 CYS A 18 9.210 -0.166 -4.931 1.00 0.46 H new ATOM 293 N PHE A 19 8.041 2.219 -2.791 1.00 0.29 N ATOM 294 CA PHE A 19 8.736 3.399 -2.314 1.00 0.28 C ATOM 295 C PHE A 19 10.090 3.041 -1.739 1.00 0.31 C ATOM 296 O PHE A 19 10.238 2.015 -1.086 1.00 0.45 O ATOM 297 CB PHE A 19 7.910 4.103 -1.235 1.00 0.32 C ATOM 298 CG PHE A 19 6.771 4.926 -1.756 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.466 4.489 -1.603 1.00 0.45 C ATOM 300 CD2 PHE A 19 7.003 6.124 -2.415 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.412 5.228 -2.100 1.00 0.55 C ATOM 302 CE2 PHE A 19 5.951 6.866 -2.910 1.00 0.67 C ATOM 303 CZ PHE A 19 4.671 6.482 -2.689 1.00 0.64 C ATOM 0 H PHE A 19 7.508 1.724 -2.076 1.00 0.29 H new ATOM 0 HA PHE A 19 8.876 4.064 -3.166 1.00 0.28 H new ATOM 0 HB2 PHE A 19 7.515 3.352 -0.551 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.570 4.747 -0.654 1.00 0.32 H new ATOM 0 HD1 PHE A 19 5.271 3.559 -1.089 1.00 0.45 H new ATOM 0 HD2 PHE A 19 8.015 6.479 -2.542 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.402 4.851 -2.038 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.150 7.762 -3.479 1.00 0.67 H new ATOM 0 HZ PHE A 19 3.854 7.133 -2.962 1.00 0.64 H new ATOM 313 N PRO A 20 11.106 3.860 -2.007 1.00 0.32 N ATOM 314 CA PRO A 20 12.335 3.823 -1.248 1.00 0.37 C ATOM 315 C PRO A 20 12.177 4.682 0.001 1.00 0.38 C ATOM 316 O PRO A 20 12.291 5.910 -0.042 1.00 0.44 O ATOM 317 CB PRO A 20 13.362 4.391 -2.221 1.00 0.45 C ATOM 318 CG PRO A 20 12.593 5.321 -3.104 1.00 0.48 C ATOM 319 CD PRO A 20 11.149 4.869 -3.082 1.00 0.44 C ATOM 0 HA PRO A 20 12.624 2.833 -0.894 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.157 4.917 -1.692 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.835 3.599 -2.801 1.00 0.45 H new ATOM 0 HG2 PRO A 20 12.680 6.348 -2.749 1.00 0.48 H new ATOM 0 HG3 PRO A 20 12.987 5.300 -4.120 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.474 5.700 -2.877 1.00 0.44 H new ATOM 0 HD3 PRO A 20 10.849 4.444 -4.040 1.00 0.44 H new ATOM 327 N GLY A 21 11.888 4.023 1.108 1.00 0.41 N ATOM 328 CA GLY A 21 11.439 4.713 2.296 1.00 0.49 C ATOM 329 C GLY A 21 10.099 4.168 2.748 1.00 0.49 C ATOM 330 O GLY A 21 9.925 2.952 2.819 1.00 0.59 O ATOM 0 H GLY A 21 11.957 3.010 1.206 1.00 0.41 H new ATOM 0 HA2 GLY A 21 12.174 4.596 3.092 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.355 5.781 2.094 1.00 0.49 H new ATOM 334 N ILE A 22 9.140 5.048 3.019 1.00 0.49 N ATOM 335 CA ILE A 22 7.817 4.616 3.466 1.00 0.53 C ATOM 336 C ILE A 22 6.693 5.391 2.779 1.00 0.49 C ATOM 337 O ILE A 22 6.885 6.503 2.287 1.00 0.68 O ATOM 338 CB ILE A 22 7.641 4.760 4.995 1.00 0.76 C ATOM 339 CG1 ILE A 22 7.930 6.197 5.442 1.00 0.90 C ATOM 340 CG2 ILE A 22 8.532 3.772 5.733 1.00 0.92 C ATOM 341 CD1 ILE A 22 7.624 6.452 6.901 1.00 1.20 C ATOM 0 H ILE A 22 9.251 6.059 2.938 1.00 0.49 H new ATOM 0 HA ILE A 22 7.751 3.563 3.191 1.00 0.53 H new ATOM 0 HB ILE A 22 6.604 4.532 5.243 1.00 0.76 H new ATOM 0 HG12 ILE A 22 8.980 6.422 5.255 1.00 0.90 H new ATOM 0 HG13 ILE A 22 7.343 6.883 4.831 1.00 0.90 H new ATOM 0 HG21 ILE A 22 8.393 3.889 6.808 1.00 0.92 H new ATOM 0 HG22 ILE A 22 8.267 2.756 5.442 1.00 0.92 H new ATOM 0 HG23 ILE A 22 9.575 3.962 5.479 1.00 0.92 H new ATOM 0 HD11 ILE A 22 7.853 7.489 7.145 1.00 1.20 H new ATOM 0 HD12 ILE A 22 6.568 6.259 7.090 1.00 1.20 H new ATOM 0 HD13 ILE A 22 8.230 5.791 7.521 1.00 1.20 H new ATOM 353 N CYS A 23 5.525 4.768 2.748 1.00 0.44 N ATOM 354 CA CYS A 23 4.300 5.363 2.245 1.00 0.47 C ATOM 355 C CYS A 23 3.667 6.251 3.305 1.00 1.01 C ATOM 356 O CYS A 23 3.498 5.817 4.448 1.00 1.44 O ATOM 357 CB CYS A 23 3.335 4.233 1.907 1.00 0.44 C ATOM 358 SG CYS A 23 3.769 2.665 2.711 1.00 1.10 S ATOM 0 H CYS A 23 5.401 3.812 3.080 1.00 0.44 H new ATOM 0 HA CYS A 23 4.520 5.970 1.367 1.00 0.47 H new ATOM 0 HB2 CYS A 23 2.327 4.522 2.206 1.00 0.44 H new ATOM 0 HB3 CYS A 23 3.318 4.088 0.827 1.00 0.44 H new ATOM 363 N ARG A 24 3.303 7.478 2.952 1.00 1.34 N ATOM 364 CA ARG A 24 2.624 8.330 3.919 1.00 2.03 C ATOM 365 C ARG A 24 1.223 8.745 3.460 1.00 1.70 C ATOM 366 O ARG A 24 0.305 8.702 4.266 1.00 2.52 O ATOM 367 CB ARG A 24 3.461 9.583 4.209 1.00 2.84 C ATOM 368 CG ARG A 24 3.757 10.426 2.976 1.00 2.78 C ATOM 369 CD ARG A 24 4.381 11.763 3.341 1.00 3.26 C ATOM 370 NE ARG A 24 5.666 11.608 4.021 1.00 3.72 N ATOM 371 CZ ARG A 24 6.257 12.574 4.722 1.00 4.36 C ATOM 372 NH1 ARG A 24 5.673 13.762 4.851 1.00 4.62 N ATOM 373 NH2 ARG A 24 7.435 12.350 5.294 1.00 5.09 N ATOM 0 H ARG A 24 3.460 7.895 2.034 1.00 1.34 H new ATOM 0 HA ARG A 24 2.510 7.740 4.828 1.00 2.03 H new ATOM 0 HB2 ARG A 24 2.936 10.198 4.940 1.00 2.84 H new ATOM 0 HB3 ARG A 24 4.404 9.281 4.665 1.00 2.84 H new ATOM 0 HG2 ARG A 24 4.430 9.879 2.315 1.00 2.78 H new ATOM 0 HG3 ARG A 24 2.834 10.595 2.422 1.00 2.78 H new ATOM 0 HD2 ARG A 24 4.520 12.356 2.437 1.00 3.26 H new ATOM 0 HD3 ARG A 24 3.697 12.317 3.983 1.00 3.26 H new ATOM 0 HE ARG A 24 6.138 10.706 3.955 1.00 3.72 H new ATOM 0 HH11 ARG A 24 4.769 13.936 4.412 1.00 4.62 H new ATOM 0 HH12 ARG A 24 6.129 14.499 5.389 1.00 4.62 H new ATOM 0 HH21 ARG A 24 7.885 11.440 5.196 1.00 5.09 H new ATOM 0 HH22 ARG A 24 7.890 13.088 5.831 1.00 5.09 H new ATOM 387 N ARG A 25 1.053 9.060 2.162 1.00 0.74 N ATOM 388 CA ARG A 25 -0.254 9.453 1.584 1.00 0.67 C ATOM 389 C ARG A 25 -0.097 9.833 0.106 1.00 0.70 C ATOM 390 O ARG A 25 0.898 10.454 -0.268 1.00 1.06 O ATOM 391 CB ARG A 25 -0.899 10.662 2.299 1.00 1.35 C ATOM 392 CG ARG A 25 -1.755 10.336 3.522 1.00 2.04 C ATOM 393 CD ARG A 25 -2.955 9.457 3.191 1.00 2.43 C ATOM 394 NE ARG A 25 -3.650 9.025 4.406 1.00 2.56 N ATOM 395 CZ ARG A 25 -4.940 8.682 4.466 1.00 3.17 C ATOM 396 NH1 ARG A 25 -5.692 8.683 3.370 1.00 3.77 N ATOM 397 NH2 ARG A 25 -5.475 8.328 5.630 1.00 3.50 N ATOM 0 H ARG A 25 1.814 9.050 1.483 1.00 0.74 H new ATOM 0 HA ARG A 25 -0.899 8.583 1.710 1.00 0.67 H new ATOM 0 HB2 ARG A 25 -0.106 11.343 2.606 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -1.518 11.197 1.579 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -1.138 9.834 4.267 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -2.105 11.265 3.972 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -3.645 10.006 2.551 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -2.625 8.584 2.629 1.00 2.43 H new ATOM 0 HE ARG A 25 -3.109 8.983 5.270 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -5.285 8.947 2.473 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -6.676 8.420 3.426 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -4.901 8.319 6.473 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -6.459 8.065 5.680 1.00 3.50 H new ATOM 411 N PRO A 26 -1.055 9.448 -0.756 1.00 0.83 N ATOM 412 CA PRO A 26 -2.075 8.460 -0.439 1.00 0.67 C ATOM 413 C PRO A 26 -1.598 7.076 -0.839 1.00 0.48 C ATOM 414 O PRO A 26 -1.701 6.688 -2.005 1.00 0.57 O ATOM 415 CB PRO A 26 -3.252 8.872 -1.341 1.00 0.85 C ATOM 416 CG PRO A 26 -2.772 10.045 -2.144 1.00 1.34 C ATOM 417 CD PRO A 26 -1.274 10.001 -2.087 1.00 1.20 C ATOM 0 HA PRO A 26 -2.324 8.425 0.622 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.550 8.050 -1.992 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -4.125 9.139 -0.745 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -3.125 9.984 -3.173 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -3.151 10.981 -1.732 1.00 1.34 H new ATOM 0 HD2 PRO A 26 -0.851 9.370 -2.869 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -0.829 10.990 -2.200 1.00 1.20 H new ATOM 425 N TYR A 27 -1.132 6.316 0.133 1.00 0.36 N ATOM 426 CA TYR A 27 -0.525 5.017 -0.123 1.00 0.34 C ATOM 427 C TYR A 27 -0.532 4.219 1.151 1.00 0.34 C ATOM 428 O TYR A 27 -0.140 4.719 2.208 1.00 0.51 O ATOM 429 CB TYR A 27 0.927 5.144 -0.616 1.00 0.37 C ATOM 430 CG TYR A 27 1.092 5.959 -1.883 1.00 0.39 C ATOM 431 CD1 TYR A 27 1.023 5.359 -3.133 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.345 7.320 -1.826 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.205 6.093 -4.289 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.523 8.059 -2.978 1.00 0.60 C ATOM 435 CZ TYR A 27 1.335 7.461 -4.208 1.00 0.52 C ATOM 436 OH TYR A 27 1.635 8.183 -5.351 1.00 0.64 O ATOM 0 H TYR A 27 -1.161 6.577 1.119 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.105 4.524 -0.903 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.527 5.597 0.173 1.00 0.37 H new ATOM 0 HB3 TYR A 27 1.328 4.145 -0.787 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.824 4.300 -3.203 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.404 7.810 -0.865 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.245 5.598 -5.248 1.00 0.45 H new ATOM 0 HE2 TYR A 27 1.808 9.099 -2.918 1.00 0.60 H new ATOM 0 HH TYR A 27 1.693 9.136 -5.130 1.00 0.64 H new ATOM 446 N TYR A 28 -0.950 2.987 1.052 1.00 0.33 N ATOM 447 CA TYR A 28 -1.022 2.127 2.213 1.00 0.35 C ATOM 448 C TYR A 28 0.068 1.080 2.137 1.00 0.33 C ATOM 449 O TYR A 28 0.245 0.426 1.107 1.00 0.33 O ATOM 450 CB TYR A 28 -2.409 1.481 2.332 1.00 0.42 C ATOM 451 CG TYR A 28 -2.868 0.726 1.098 1.00 0.44 C ATOM 452 CD1 TYR A 28 -2.819 -0.661 1.049 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.361 1.402 -0.011 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.252 -1.350 -0.069 1.00 0.58 C ATOM 455 CE2 TYR A 28 -3.791 0.719 -1.131 1.00 0.57 C ATOM 456 CZ TYR A 28 -3.735 -0.656 -1.155 1.00 0.61 C ATOM 457 OH TYR A 28 -4.168 -1.338 -2.268 1.00 0.71 O ATOM 0 H TYR A 28 -1.248 2.550 0.180 1.00 0.33 H new ATOM 0 HA TYR A 28 -0.867 2.727 3.110 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.403 0.795 3.179 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.139 2.259 2.557 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.437 -1.210 1.897 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.409 2.481 0.003 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.211 -2.429 -0.090 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.170 1.261 -1.985 1.00 0.57 H new ATOM 0 HH TYR A 28 -4.479 -0.699 -2.943 1.00 0.71 H new ATOM 467 N TRP A 29 0.811 0.959 3.220 1.00 0.33 N ATOM 468 CA TRP A 29 1.914 0.024 3.294 1.00 0.34 C ATOM 469 C TRP A 29 1.409 -1.409 3.250 1.00 0.37 C ATOM 470 O TRP A 29 0.721 -1.879 4.162 1.00 0.40 O ATOM 471 CB TRP A 29 2.720 0.268 4.576 1.00 0.39 C ATOM 472 CG TRP A 29 3.940 -0.598 4.712 1.00 0.40 C ATOM 473 CD1 TRP A 29 5.197 -0.327 4.253 1.00 0.40 C ATOM 474 CD2 TRP A 29 4.018 -1.871 5.357 1.00 0.44 C ATOM 475 NE1 TRP A 29 6.047 -1.351 4.575 1.00 0.44 N ATOM 476 CE2 TRP A 29 5.347 -2.314 5.249 1.00 0.46 C ATOM 477 CE3 TRP A 29 3.089 -2.677 6.010 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.770 -3.530 5.773 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.508 -3.887 6.530 1.00 0.53 C ATOM 480 CH2 TRP A 29 4.839 -4.301 6.408 1.00 0.54 C ATOM 0 H TRP A 29 0.667 1.504 4.070 1.00 0.33 H new ATOM 0 HA TRP A 29 2.562 0.181 2.432 1.00 0.34 H new ATOM 0 HB2 TRP A 29 3.026 1.314 4.606 1.00 0.39 H new ATOM 0 HB3 TRP A 29 2.072 0.101 5.436 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.480 0.565 3.714 1.00 0.40 H new ATOM 0 HE1 TRP A 29 7.041 -1.390 4.349 1.00 0.44 H new ATOM 0 HE3 TRP A 29 2.060 -2.363 6.108 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 6.797 -3.853 5.681 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 2.798 -4.522 7.038 1.00 0.53 H new ATOM 0 HH2 TRP A 29 5.137 -5.252 6.825 1.00 0.54 H new ATOM 491 N ILE A 30 1.737 -2.082 2.167 1.00 0.37 N ATOM 492 CA ILE A 30 1.469 -3.493 2.025 1.00 0.40 C ATOM 493 C ILE A 30 2.785 -4.230 1.840 1.00 0.41 C ATOM 494 O ILE A 30 3.271 -4.387 0.732 1.00 0.43 O ATOM 495 CB ILE A 30 0.546 -3.769 0.815 1.00 0.44 C ATOM 496 CG1 ILE A 30 0.935 -2.878 -0.375 1.00 0.50 C ATOM 497 CG2 ILE A 30 -0.904 -3.544 1.200 1.00 0.48 C ATOM 498 CD1 ILE A 30 0.216 -3.204 -1.660 1.00 0.72 C ATOM 0 H ILE A 30 2.198 -1.662 1.360 1.00 0.37 H new ATOM 0 HA ILE A 30 0.962 -3.844 2.924 1.00 0.40 H new ATOM 0 HB ILE A 30 0.668 -4.810 0.515 1.00 0.44 H new ATOM 0 HG12 ILE A 30 0.735 -1.838 -0.115 1.00 0.50 H new ATOM 0 HG13 ILE A 30 2.009 -2.964 -0.542 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.544 -3.741 0.340 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.173 -4.217 2.014 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -1.039 -2.512 1.523 1.00 0.48 H new ATOM 0 HD11 ILE A 30 0.551 -2.527 -2.446 1.00 0.72 H new ATOM 0 HD12 ILE A 30 0.435 -4.232 -1.949 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -0.858 -3.089 -1.515 1.00 0.72 H new ATOM 510 N GLY A 31 3.342 -4.707 2.933 1.00 0.43 N ATOM 511 CA GLY A 31 4.610 -5.412 2.875 1.00 0.47 C ATOM 512 C GLY A 31 5.772 -4.501 2.516 1.00 0.41 C ATOM 513 O GLY A 31 5.588 -3.312 2.253 1.00 0.41 O ATOM 0 H GLY A 31 2.942 -4.622 3.867 1.00 0.43 H new ATOM 0 HA2 GLY A 31 4.805 -5.880 3.840 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.542 -6.214 2.140 1.00 0.47 H new ATOM 517 N THR A 32 6.973 -5.051 2.497 1.00 0.44 N ATOM 518 CA THR A 32 8.165 -4.253 2.251 1.00 0.42 C ATOM 519 C THR A 32 8.596 -4.341 0.789 1.00 0.42 C ATOM 520 O THR A 32 8.136 -5.210 0.045 1.00 0.53 O ATOM 521 CB THR A 32 9.323 -4.716 3.153 1.00 0.47 C ATOM 522 OG1 THR A 32 8.854 -5.714 4.072 1.00 0.62 O ATOM 523 CG2 THR A 32 9.912 -3.549 3.931 1.00 0.53 C ATOM 0 H THR A 32 7.151 -6.044 2.648 1.00 0.44 H new ATOM 0 HA THR A 32 7.919 -3.217 2.482 1.00 0.42 H new ATOM 0 HB THR A 32 10.102 -5.136 2.516 1.00 0.47 H new ATOM 0 HG1 THR A 32 9.595 -6.007 4.643 1.00 0.62 H new ATOM 0 HG21 THR A 32 10.728 -3.906 4.560 1.00 0.53 H new ATOM 0 HG22 THR A 32 10.291 -2.801 3.234 1.00 0.53 H new ATOM 0 HG23 THR A 32 9.140 -3.103 4.557 1.00 0.53 H new ATOM 531 N CYS A 33 9.461 -3.422 0.382 1.00 0.44 N ATOM 532 CA CYS A 33 10.033 -3.433 -0.955 1.00 0.45 C ATOM 533 C CYS A 33 11.528 -3.141 -0.841 1.00 0.53 C ATOM 534 O CYS A 33 12.026 -2.942 0.270 1.00 0.94 O ATOM 535 CB CYS A 33 9.330 -2.406 -1.853 1.00 0.52 C ATOM 536 SG CYS A 33 9.634 -2.629 -3.636 1.00 1.07 S ATOM 0 H CYS A 33 9.784 -2.652 0.967 1.00 0.44 H new ATOM 0 HA CYS A 33 9.890 -4.410 -1.415 1.00 0.45 H new ATOM 0 HB2 CYS A 33 8.257 -2.457 -1.671 1.00 0.52 H new ATOM 0 HB3 CYS A 33 9.655 -1.407 -1.564 1.00 0.52 H new ATOM 541 N ASN A 34 12.244 -3.115 -1.966 1.00 0.51 N ATOM 542 CA ASN A 34 13.707 -2.949 -1.962 1.00 0.61 C ATOM 543 C ASN A 34 14.376 -3.982 -1.054 1.00 0.72 C ATOM 544 O ASN A 34 15.441 -3.729 -0.492 1.00 1.54 O ATOM 545 CB ASN A 34 14.107 -1.541 -1.506 1.00 0.73 C ATOM 546 CG ASN A 34 13.598 -0.442 -2.412 1.00 0.80 C ATOM 547 OD1 ASN A 34 13.428 -0.631 -3.617 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.347 0.722 -1.832 1.00 0.76 N ATOM 0 H ASN A 34 11.837 -3.207 -2.897 1.00 0.51 H new ATOM 0 HA ASN A 34 14.048 -3.099 -2.986 1.00 0.61 H new ATOM 0 HB2 ASN A 34 13.728 -1.374 -0.498 1.00 0.73 H new ATOM 0 HB3 ASN A 34 15.194 -1.481 -1.452 1.00 0.73 H new ATOM 0 HD21 ASN A 34 12.999 1.504 -2.387 1.00 0.76 H new ATOM 0 HD22 ASN A 34 13.502 0.836 -0.830 1.00 0.76 H new ATOM 555 N ASN A 35 13.720 -5.129 -0.899 1.00 0.89 N ATOM 556 CA ASN A 35 14.213 -6.234 -0.072 1.00 1.02 C ATOM 557 C ASN A 35 14.286 -5.841 1.411 1.00 1.00 C ATOM 558 O ASN A 35 15.024 -6.447 2.190 1.00 1.49 O ATOM 559 CB ASN A 35 15.583 -6.721 -0.569 1.00 1.31 C ATOM 560 CG ASN A 35 15.843 -8.184 -0.246 1.00 1.98 C ATOM 561 OD1 ASN A 35 15.508 -9.069 -1.034 1.00 2.54 O ATOM 562 ND2 ASN A 35 16.445 -8.452 0.901 1.00 2.53 N ATOM 0 H ASN A 35 12.824 -5.322 -1.346 1.00 0.89 H new ATOM 0 HA ASN A 35 13.500 -7.053 -0.164 1.00 1.02 H new ATOM 0 HB2 ASN A 35 15.646 -6.575 -1.647 1.00 1.31 H new ATOM 0 HB3 ASN A 35 16.365 -6.110 -0.119 1.00 1.31 H new ATOM 0 HD21 ASN A 35 16.646 -9.418 1.158 1.00 2.53 H new ATOM 0 HD22 ASN A 35 16.708 -7.692 1.529 1.00 2.53 H new ATOM 569 N GLY A 36 13.521 -4.830 1.809 1.00 0.95 N ATOM 570 CA GLY A 36 13.462 -4.477 3.216 1.00 1.12 C ATOM 571 C GLY A 36 13.529 -2.983 3.482 1.00 0.91 C ATOM 572 O GLY A 36 12.882 -2.487 4.407 1.00 1.05 O ATOM 0 H GLY A 36 12.947 -4.255 1.192 1.00 0.95 H new ATOM 0 HA2 GLY A 36 12.538 -4.870 3.640 1.00 1.12 H new ATOM 0 HA3 GLY A 36 14.285 -4.966 3.737 1.00 1.12 H new ATOM 576 N ILE A 37 14.307 -2.258 2.692 1.00 0.76 N ATOM 577 CA ILE A 37 14.498 -0.830 2.936 1.00 0.74 C ATOM 578 C ILE A 37 13.375 0.014 2.365 1.00 0.92 C ATOM 579 O ILE A 37 13.136 1.135 2.815 1.00 1.87 O ATOM 580 CB ILE A 37 15.826 -0.306 2.369 1.00 0.82 C ATOM 581 CG1 ILE A 37 16.299 -1.169 1.203 1.00 1.12 C ATOM 582 CG2 ILE A 37 16.880 -0.238 3.462 1.00 1.32 C ATOM 583 CD1 ILE A 37 17.472 -0.575 0.466 1.00 1.36 C ATOM 0 H ILE A 37 14.812 -2.626 1.886 1.00 0.76 H new ATOM 0 HA ILE A 37 14.506 -0.735 4.022 1.00 0.74 H new ATOM 0 HB ILE A 37 15.663 0.703 1.990 1.00 0.82 H new ATOM 0 HG12 ILE A 37 16.574 -2.155 1.577 1.00 1.12 H new ATOM 0 HG13 ILE A 37 15.473 -1.311 0.506 1.00 1.12 H new ATOM 0 HG21 ILE A 37 17.815 0.135 3.043 1.00 1.32 H new ATOM 0 HG22 ILE A 37 16.542 0.433 4.252 1.00 1.32 H new ATOM 0 HG23 ILE A 37 17.040 -1.234 3.876 1.00 1.32 H new ATOM 0 HD11 ILE A 37 17.761 -1.236 -0.351 1.00 1.36 H new ATOM 0 HD12 ILE A 37 17.194 0.399 0.064 1.00 1.36 H new ATOM 0 HD13 ILE A 37 18.311 -0.458 1.152 1.00 1.36 H new ATOM 595 N GLY A 38 12.695 -0.517 1.377 1.00 0.49 N ATOM 596 CA GLY A 38 11.649 0.212 0.738 1.00 0.67 C ATOM 597 C GLY A 38 10.316 -0.283 1.195 1.00 0.51 C ATOM 598 O GLY A 38 10.230 -1.064 2.140 1.00 0.79 O ATOM 0 H GLY A 38 12.855 -1.453 1.005 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.747 1.274 0.964 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.732 0.107 -0.344 1.00 0.67 H new ATOM 602 N SER A 39 9.280 0.122 0.519 1.00 0.39 N ATOM 603 CA SER A 39 7.958 -0.188 0.970 1.00 0.42 C ATOM 604 C SER A 39 7.013 -0.437 -0.189 1.00 0.41 C ATOM 605 O SER A 39 6.833 0.410 -1.066 1.00 0.50 O ATOM 606 CB SER A 39 7.497 0.949 1.862 1.00 0.46 C ATOM 607 OG SER A 39 7.673 2.206 1.233 1.00 1.25 O ATOM 0 H SER A 39 9.326 0.665 -0.343 1.00 0.39 H new ATOM 0 HA SER A 39 7.962 -1.117 1.540 1.00 0.42 H new ATOM 0 HB2 SER A 39 6.446 0.811 2.115 1.00 0.46 H new ATOM 0 HB3 SER A 39 8.055 0.928 2.798 1.00 0.46 H new ATOM 0 HG SER A 39 8.522 2.601 1.523 1.00 1.25 H new ATOM 613 N CYS A 40 6.462 -1.637 -0.215 1.00 0.40 N ATOM 614 CA CYS A 40 5.418 -1.970 -1.152 1.00 0.41 C ATOM 615 C CYS A 40 4.151 -1.291 -0.667 1.00 0.38 C ATOM 616 O CYS A 40 3.574 -1.694 0.330 1.00 0.47 O ATOM 617 CB CYS A 40 5.245 -3.497 -1.232 1.00 0.50 C ATOM 618 SG CYS A 40 3.911 -4.073 -2.342 1.00 0.87 S ATOM 0 H CYS A 40 6.727 -2.399 0.410 1.00 0.40 H new ATOM 0 HA CYS A 40 5.663 -1.626 -2.157 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.186 -3.936 -1.563 1.00 0.50 H new ATOM 0 HB3 CYS A 40 5.051 -3.878 -0.229 1.00 0.50 H new ATOM 623 N CYS A 41 3.770 -0.212 -1.318 1.00 0.39 N ATOM 624 CA CYS A 41 2.612 0.550 -0.894 1.00 0.42 C ATOM 625 C CYS A 41 1.825 0.983 -2.109 1.00 0.52 C ATOM 626 O CYS A 41 2.277 1.824 -2.883 1.00 1.02 O ATOM 627 CB CYS A 41 3.039 1.782 -0.102 1.00 0.50 C ATOM 628 SG CYS A 41 4.299 1.458 1.171 1.00 0.89 S ATOM 0 H CYS A 41 4.244 0.158 -2.142 1.00 0.39 H new ATOM 0 HA CYS A 41 1.994 -0.080 -0.254 1.00 0.42 H new ATOM 0 HB2 CYS A 41 3.425 2.529 -0.796 1.00 0.50 H new ATOM 0 HB3 CYS A 41 2.160 2.214 0.376 1.00 0.50 H new ATOM 633 N ALA A 42 0.650 0.421 -2.276 1.00 0.37 N ATOM 634 CA ALA A 42 -0.117 0.645 -3.482 1.00 0.42 C ATOM 635 C ALA A 42 -0.851 1.970 -3.417 1.00 0.38 C ATOM 636 O ALA A 42 -1.300 2.393 -2.349 1.00 0.40 O ATOM 637 CB ALA A 42 -1.070 -0.518 -3.731 1.00 0.55 C ATOM 0 H ALA A 42 0.204 -0.193 -1.595 1.00 0.37 H new ATOM 0 HA ALA A 42 0.569 0.697 -4.327 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -1.639 -0.333 -4.642 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -0.498 -1.440 -3.841 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -1.755 -0.614 -2.888 1.00 0.55 H new ATOM 643 N ARG A 43 -0.933 2.635 -4.567 1.00 0.39 N ATOM 644 CA ARG A 43 -1.548 3.947 -4.650 1.00 0.40 C ATOM 645 C ARG A 43 -3.016 3.887 -4.271 1.00 0.41 C ATOM 646 O ARG A 43 -3.831 3.259 -4.952 1.00 0.46 O ATOM 647 CB ARG A 43 -1.385 4.545 -6.046 1.00 0.48 C ATOM 648 CG ARG A 43 -2.041 5.908 -6.181 1.00 1.10 C ATOM 649 CD ARG A 43 -1.644 6.602 -7.469 1.00 1.40 C ATOM 650 NE ARG A 43 -0.282 7.134 -7.413 1.00 2.15 N ATOM 651 CZ ARG A 43 0.451 7.425 -8.486 1.00 2.88 C ATOM 652 NH1 ARG A 43 -0.010 7.183 -9.706 1.00 3.08 N ATOM 653 NH2 ARG A 43 1.655 7.959 -8.335 1.00 3.86 N ATOM 0 H ARG A 43 -0.578 2.280 -5.455 1.00 0.39 H new ATOM 0 HA ARG A 43 -1.036 4.594 -3.938 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.323 4.633 -6.277 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -1.816 3.865 -6.781 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -3.125 5.794 -6.149 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.761 6.531 -5.332 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -1.724 5.899 -8.298 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -2.342 7.415 -7.672 1.00 1.40 H new ATOM 0 HE ARG A 43 0.132 7.292 -6.494 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -0.934 6.770 -9.829 1.00 3.08 H new ATOM 0 HH12 ARG A 43 0.560 7.410 -10.521 1.00 3.08 H new ATOM 0 HH21 ARG A 43 2.017 8.145 -7.400 1.00 3.86 H new ATOM 0 HH22 ARG A 43 2.220 8.183 -9.154 1.00 3.86 H new ATOM 667 N GLY A 44 -3.325 4.533 -3.169 1.00 0.44 N ATOM 668 CA GLY A 44 -4.679 4.577 -2.674 1.00 0.50 C ATOM 669 C GLY A 44 -4.718 4.426 -1.180 1.00 0.76 C ATOM 670 O GLY A 44 -3.752 4.771 -0.499 1.00 1.54 O ATOM 0 H GLY A 44 -2.649 5.038 -2.596 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -5.142 5.522 -2.959 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.264 3.783 -3.138 1.00 0.50 H new ATOM 674 N TRP A 45 -5.809 3.904 -0.655 1.00 0.65 N ATOM 675 CA TRP A 45 -5.905 3.721 0.773 1.00 0.99 C ATOM 676 C TRP A 45 -6.684 2.470 1.136 1.00 1.09 C ATOM 677 O TRP A 45 -7.779 2.227 0.625 1.00 1.30 O ATOM 678 CB TRP A 45 -6.536 4.938 1.441 1.00 1.43 C ATOM 679 CG TRP A 45 -6.224 4.968 2.895 1.00 1.21 C ATOM 680 CD1 TRP A 45 -7.083 4.778 3.935 1.00 1.42 C ATOM 681 CD2 TRP A 45 -4.933 5.160 3.462 1.00 1.01 C ATOM 682 NE1 TRP A 45 -6.396 4.846 5.123 1.00 1.36 N ATOM 683 CE2 TRP A 45 -5.073 5.081 4.857 1.00 1.20 C ATOM 684 CE3 TRP A 45 -3.670 5.394 2.917 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -3.991 5.227 5.720 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -2.597 5.540 3.775 1.00 1.31 C ATOM 687 CH2 TRP A 45 -2.763 5.454 5.162 1.00 1.55 C ATOM 0 H TRP A 45 -6.626 3.605 -1.187 1.00 0.65 H new ATOM 0 HA TRP A 45 -4.887 3.602 1.143 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -6.169 5.849 0.968 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -7.616 4.917 1.297 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -8.144 4.601 3.840 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -6.805 4.739 6.051 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -3.534 5.460 1.848 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -4.116 5.163 6.791 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -1.613 5.724 3.368 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -1.903 5.569 5.805 1.00 1.55 H new ATOM 698 N ARG A 46 -6.093 1.676 2.014 1.00 1.37 N ATOM 699 CA ARG A 46 -6.748 0.509 2.564 1.00 1.74 C ATOM 700 C ARG A 46 -6.738 0.565 4.081 1.00 2.07 C ATOM 701 O ARG A 46 -5.683 0.543 4.711 1.00 2.48 O ATOM 702 CB ARG A 46 -6.075 -0.759 2.058 1.00 2.09 C ATOM 703 CG ARG A 46 -6.366 -2.006 2.871 1.00 2.17 C ATOM 704 CD ARG A 46 -7.674 -2.653 2.470 1.00 2.21 C ATOM 705 NE ARG A 46 -7.685 -3.048 1.059 1.00 2.18 N ATOM 706 CZ ARG A 46 -8.055 -4.252 0.618 1.00 2.83 C ATOM 707 NH1 ARG A 46 -8.381 -5.216 1.470 1.00 3.53 N ATOM 708 NH2 ARG A 46 -8.083 -4.497 -0.683 1.00 3.25 N ATOM 0 H ARG A 46 -5.146 1.825 2.363 1.00 1.37 H new ATOM 0 HA ARG A 46 -7.787 0.497 2.234 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -6.388 -0.933 1.029 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -4.997 -0.598 2.040 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -5.553 -2.721 2.741 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -6.399 -1.749 3.930 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -7.850 -3.530 3.093 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -8.493 -1.959 2.658 1.00 2.21 H new ATOM 0 HE ARG A 46 -7.391 -2.357 0.369 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -8.350 -5.041 2.474 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -8.662 -6.132 1.120 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -7.822 -3.766 -1.345 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -8.365 -5.416 -1.023 1.00 3.25 H new ATOM 722 N SER A 47 -7.938 0.621 4.625 1.00 2.31 N ATOM 723 CA SER A 47 -8.182 0.747 6.061 1.00 2.87 C ATOM 724 C SER A 47 -7.484 1.976 6.648 1.00 3.50 C ATOM 725 O SER A 47 -8.061 3.079 6.555 1.00 4.01 O ATOM 726 CB SER A 47 -7.755 -0.525 6.790 1.00 2.99 C ATOM 727 OG SER A 47 -8.439 -1.660 6.273 1.00 3.44 O ATOM 728 OXT SER A 47 -6.374 1.840 7.207 1.00 3.91 O ATOM 0 H SER A 47 -8.795 0.580 4.073 1.00 2.31 H new ATOM 0 HA SER A 47 -9.254 0.885 6.205 1.00 2.87 H new ATOM 0 HB2 SER A 47 -6.679 -0.665 6.686 1.00 2.99 H new ATOM 0 HB3 SER A 47 -7.962 -0.425 7.856 1.00 2.99 H new ATOM 0 HG SER A 47 -8.407 -2.388 6.928 1.00 3.44 H new TER 734 SER A 47