USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 368 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -14.5! C(o=-14!,f=-10!) USER MOD Single : A 8 SER OG : rot 50:sc= 0.139 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.623 K(o=-0.62,f=-2.4!) USER MOD Single : A 23 SER OG : rot 180:sc= -0.201 USER MOD Single : B 1 GLY N :NH3+ -107:sc= 0.0898 (180deg=0) USER MOD Single : B 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS : no HD1:sc= -1.55 X(o=-1.6,f=-1.6) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.217) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : B 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.228 11.625 6.731 1.00 0.00 N ATOM 2 CA GLY A 1 -9.082 12.100 5.326 1.00 0.00 C ATOM 3 C GLY A 1 -7.600 12.295 5.000 1.00 0.00 C ATOM 4 O GLY A 1 -6.970 13.225 5.463 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.236 11.493 6.950 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.728 10.720 6.845 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.822 12.329 7.380 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.523 11.377 4.640 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.621 13.038 5.191 1.00 0.00 H new ATOM 10 N ILE A 2 -7.036 11.425 4.206 1.00 0.00 N ATOM 11 CA ILE A 2 -5.594 11.565 3.852 1.00 0.00 C ATOM 12 C ILE A 2 -4.739 11.403 5.109 1.00 0.00 C ATOM 13 O ILE A 2 -4.994 12.011 6.129 1.00 0.00 O ATOM 14 CB ILE A 2 -5.351 12.950 3.250 1.00 0.00 C ATOM 15 CG1 ILE A 2 -6.298 13.167 2.068 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.904 13.053 2.765 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.906 14.568 2.154 1.00 0.00 C ATOM 0 H ILE A 2 -7.510 10.625 3.788 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.323 10.797 3.127 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.535 13.710 4.010 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.757 13.050 1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.087 12.415 2.077 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.733 14.041 2.336 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.227 12.900 3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.719 12.292 2.007 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.581 14.724 1.312 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.461 14.667 3.087 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.110 15.312 2.124 1.00 0.00 H new ATOM 29 N GLY A 3 -3.721 10.589 5.044 1.00 0.00 N ATOM 30 CA GLY A 3 -2.849 10.395 6.235 1.00 0.00 C ATOM 31 C GLY A 3 -2.332 8.957 6.270 1.00 0.00 C ATOM 32 O GLY A 3 -1.410 8.637 6.995 1.00 0.00 O ATOM 0 H GLY A 3 -3.456 10.051 4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.011 11.092 6.201 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.408 10.613 7.145 1.00 0.00 H new ATOM 36 N LYS A 4 -2.916 8.086 5.494 1.00 0.00 N ATOM 37 CA LYS A 4 -2.450 6.668 5.489 1.00 0.00 C ATOM 38 C LYS A 4 -1.941 6.304 4.095 1.00 0.00 C ATOM 39 O LYS A 4 -1.205 5.355 3.924 1.00 0.00 O ATOM 40 CB LYS A 4 -3.597 5.714 5.864 1.00 0.00 C ATOM 41 CG LYS A 4 -4.865 6.499 6.223 1.00 0.00 C ATOM 42 CD LYS A 4 -4.709 7.139 7.606 1.00 0.00 C ATOM 43 CE LYS A 4 -4.268 6.082 8.621 1.00 0.00 C ATOM 44 NZ LYS A 4 -4.388 6.639 9.998 1.00 0.00 N ATOM 0 H LYS A 4 -3.692 8.292 4.865 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.650 6.567 6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.804 5.042 5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.298 5.093 6.708 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.050 7.270 5.475 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.729 5.834 6.216 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.975 7.944 7.563 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.653 7.585 7.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.884 5.188 8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.238 5.782 8.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.089 5.922 10.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.782 7.480 10.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.377 6.904 10.180 1.00 0.00 H new ATOM 58 N TYR A 5 -2.334 7.041 3.094 1.00 0.00 N ATOM 59 CA TYR A 5 -1.881 6.727 1.717 1.00 0.00 C ATOM 60 C TYR A 5 -0.561 7.439 1.433 1.00 0.00 C ATOM 61 O TYR A 5 0.222 7.008 0.611 1.00 0.00 O ATOM 62 CB TYR A 5 -2.955 7.175 0.726 1.00 0.00 C ATOM 63 CG TYR A 5 -4.319 7.038 1.362 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.971 5.799 1.346 1.00 0.00 C ATOM 65 CD2 TYR A 5 -4.930 8.143 1.968 1.00 0.00 C ATOM 66 CE1 TYR A 5 -6.233 5.662 1.934 1.00 0.00 C ATOM 67 CE2 TYR A 5 -6.194 8.006 2.558 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.845 6.766 2.541 1.00 0.00 C ATOM 69 OH TYR A 5 -8.090 6.631 3.123 1.00 0.00 O ATOM 0 H TYR A 5 -2.951 7.849 3.174 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.723 5.654 1.613 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.783 8.210 0.430 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.903 6.572 -0.180 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.499 4.947 0.879 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.428 9.099 1.981 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.735 4.706 1.920 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.666 8.857 3.026 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.370 7.491 3.500 1.00 0.00 H new ATOM 79 N LEU A 6 -0.295 8.516 2.112 1.00 0.00 N ATOM 80 CA LEU A 6 0.987 9.234 1.880 1.00 0.00 C ATOM 81 C LEU A 6 1.798 9.226 3.172 1.00 0.00 C ATOM 82 O LEU A 6 2.741 9.974 3.336 1.00 0.00 O ATOM 83 CB LEU A 6 0.694 10.670 1.446 1.00 0.00 C ATOM 84 CG LEU A 6 -0.509 10.680 0.497 1.00 0.00 C ATOM 85 CD1 LEU A 6 -0.551 12.009 -0.259 1.00 0.00 C ATOM 86 CD2 LEU A 6 -0.392 9.529 -0.514 1.00 0.00 C ATOM 0 H LEU A 6 -0.907 8.930 2.815 1.00 0.00 H new ATOM 0 HA LEU A 6 1.558 8.740 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.488 11.290 2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.566 11.097 0.950 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.421 10.556 1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.407 12.017 -0.934 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.643 12.830 0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.367 12.129 -0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.252 9.544 -1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.523 9.646 -1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.364 8.578 0.019 1.00 0.00 H new ATOM 98 N HIS A 7 1.431 8.377 4.089 1.00 0.00 N ATOM 99 CA HIS A 7 2.168 8.299 5.379 1.00 0.00 C ATOM 100 C HIS A 7 2.096 6.864 5.903 1.00 0.00 C ATOM 101 O HIS A 7 2.410 6.594 7.046 1.00 0.00 O ATOM 102 CB HIS A 7 1.531 9.257 6.397 1.00 0.00 C ATOM 103 CG HIS A 7 0.789 10.345 5.667 1.00 0.00 C ATOM 104 ND1 HIS A 7 1.158 11.678 5.742 1.00 0.00 N ATOM 105 CD2 HIS A 7 -0.293 10.302 4.826 1.00 0.00 C ATOM 106 CE1 HIS A 7 0.311 12.376 4.963 1.00 0.00 C ATOM 107 NE2 HIS A 7 -0.594 11.585 4.382 1.00 0.00 N ATOM 0 H HIS A 7 0.648 7.730 4.000 1.00 0.00 H new ATOM 0 HA HIS A 7 3.209 8.584 5.229 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.849 8.711 7.049 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.301 9.692 7.034 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.830 9.407 4.550 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.358 13.446 4.825 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -1.344 11.862 3.749 1.00 0.00 H new ATOM 115 N SER A 8 1.686 5.938 5.074 1.00 0.00 N ATOM 116 CA SER A 8 1.597 4.523 5.523 1.00 0.00 C ATOM 117 C SER A 8 1.453 3.612 4.305 1.00 0.00 C ATOM 118 O SER A 8 2.001 2.528 4.262 1.00 0.00 O ATOM 119 CB SER A 8 0.384 4.354 6.436 1.00 0.00 C ATOM 120 OG SER A 8 0.827 4.157 7.772 1.00 0.00 O ATOM 0 H SER A 8 1.410 6.104 4.106 1.00 0.00 H new ATOM 0 HA SER A 8 2.501 4.256 6.070 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.255 5.235 6.378 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.216 3.504 6.110 1.00 0.00 H new ATOM 0 HG SER A 8 1.478 4.851 8.007 1.00 0.00 H new ATOM 126 N ALA A 9 0.724 4.041 3.313 1.00 0.00 N ATOM 127 CA ALA A 9 0.555 3.195 2.101 1.00 0.00 C ATOM 128 C ALA A 9 1.909 3.013 1.429 1.00 0.00 C ATOM 129 O ALA A 9 2.406 1.911 1.325 1.00 0.00 O ATOM 130 CB ALA A 9 -0.404 3.868 1.125 1.00 0.00 C ATOM 0 H ALA A 9 0.240 4.938 3.290 1.00 0.00 H new ATOM 0 HA ALA A 9 0.148 2.226 2.391 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.522 3.242 0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.373 4.006 1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.003 4.838 0.832 1.00 0.00 H new ATOM 136 N LYS A 10 2.508 4.085 0.971 1.00 0.00 N ATOM 137 CA LYS A 10 3.841 3.966 0.302 1.00 0.00 C ATOM 138 C LYS A 10 4.684 2.904 1.012 1.00 0.00 C ATOM 139 O LYS A 10 5.158 1.968 0.400 1.00 0.00 O ATOM 140 CB LYS A 10 4.576 5.301 0.364 1.00 0.00 C ATOM 141 CG LYS A 10 4.527 5.975 -1.006 1.00 0.00 C ATOM 142 CD LYS A 10 5.706 6.941 -1.142 1.00 0.00 C ATOM 143 CE LYS A 10 6.995 6.145 -1.348 1.00 0.00 C ATOM 144 NZ LYS A 10 7.615 6.528 -2.648 1.00 0.00 N ATOM 0 H LYS A 10 2.134 5.032 1.031 1.00 0.00 H new ATOM 0 HA LYS A 10 3.686 3.681 -0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.118 5.945 1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.611 5.144 0.667 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.566 5.223 -1.794 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.587 6.513 -1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.543 7.614 -1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.787 7.561 -0.249 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.689 6.340 -0.531 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.781 5.076 -1.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.492 5.986 -2.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.953 6.321 -3.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.834 7.545 -2.642 1.00 0.00 H new ATOM 158 N LYS A 11 4.865 3.035 2.301 1.00 0.00 N ATOM 159 CA LYS A 11 5.665 2.021 3.043 1.00 0.00 C ATOM 160 C LYS A 11 5.238 0.631 2.578 1.00 0.00 C ATOM 161 O LYS A 11 5.987 -0.074 1.931 1.00 0.00 O ATOM 162 CB LYS A 11 5.407 2.162 4.546 1.00 0.00 C ATOM 163 CG LYS A 11 6.366 3.198 5.136 1.00 0.00 C ATOM 164 CD LYS A 11 7.651 2.504 5.592 1.00 0.00 C ATOM 165 CE LYS A 11 8.682 3.555 6.009 1.00 0.00 C ATOM 166 NZ LYS A 11 9.612 2.967 7.015 1.00 0.00 N ATOM 0 H LYS A 11 4.494 3.798 2.868 1.00 0.00 H new ATOM 0 HA LYS A 11 6.728 2.169 2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.375 2.466 4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.545 1.201 5.041 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.597 3.961 4.392 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.896 3.706 5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.439 1.837 6.427 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.050 1.889 4.786 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.241 3.897 5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.179 4.427 6.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.313 3.681 7.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.072 2.661 7.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.101 2.148 6.599 1.00 0.00 H new ATOM 180 N PHE A 12 4.031 0.238 2.881 1.00 0.00 N ATOM 181 CA PHE A 12 3.556 -1.095 2.430 1.00 0.00 C ATOM 182 C PHE A 12 3.625 -1.139 0.904 1.00 0.00 C ATOM 183 O PHE A 12 3.898 -2.160 0.312 1.00 0.00 O ATOM 184 CB PHE A 12 2.110 -1.313 2.886 1.00 0.00 C ATOM 185 CG PHE A 12 1.954 -0.848 4.314 1.00 0.00 C ATOM 186 CD1 PHE A 12 2.888 -1.233 5.283 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.873 -0.032 4.671 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.743 -0.802 6.607 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.728 0.399 5.996 1.00 0.00 C ATOM 190 CZ PHE A 12 1.663 0.014 6.964 1.00 0.00 C ATOM 0 H PHE A 12 3.357 0.782 3.420 1.00 0.00 H new ATOM 0 HA PHE A 12 4.181 -1.879 2.859 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.427 -0.764 2.238 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.848 -2.368 2.806 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.721 -1.863 5.009 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.151 0.265 3.925 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.465 -1.099 7.353 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.105 1.029 6.271 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.551 0.346 7.986 1.00 0.00 H new ATOM 200 N GLY A 13 3.385 -0.028 0.261 1.00 0.00 N ATOM 201 CA GLY A 13 3.445 -0.001 -1.227 1.00 0.00 C ATOM 202 C GLY A 13 4.685 -0.765 -1.687 1.00 0.00 C ATOM 203 O GLY A 13 4.681 -1.423 -2.709 1.00 0.00 O ATOM 0 H GLY A 13 3.150 0.861 0.702 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.547 -0.452 -1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.483 1.028 -1.584 1.00 0.00 H new ATOM 207 N LYS A 14 5.747 -0.683 -0.934 1.00 0.00 N ATOM 208 CA LYS A 14 6.992 -1.404 -1.321 1.00 0.00 C ATOM 209 C LYS A 14 7.051 -2.762 -0.612 1.00 0.00 C ATOM 210 O LYS A 14 7.689 -3.685 -1.076 1.00 0.00 O ATOM 211 CB LYS A 14 8.208 -0.571 -0.909 1.00 0.00 C ATOM 212 CG LYS A 14 8.053 0.859 -1.428 1.00 0.00 C ATOM 213 CD LYS A 14 8.471 0.918 -2.898 1.00 0.00 C ATOM 214 CE LYS A 14 7.223 0.979 -3.780 1.00 0.00 C ATOM 215 NZ LYS A 14 7.612 1.366 -5.166 1.00 0.00 N ATOM 0 H LYS A 14 5.806 -0.148 -0.068 1.00 0.00 H new ATOM 0 HA LYS A 14 6.995 -1.559 -2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.306 -0.565 0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.119 -1.017 -1.309 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.019 1.186 -1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.666 1.540 -0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.097 1.792 -3.074 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.067 0.042 -3.153 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.723 0.011 -3.788 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.513 1.701 -3.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.763 1.408 -5.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.071 2.299 -5.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.274 0.662 -5.550 1.00 0.00 H new ATOM 229 N ALA A 15 6.402 -2.889 0.514 1.00 0.00 N ATOM 230 CA ALA A 15 6.437 -4.186 1.253 1.00 0.00 C ATOM 231 C ALA A 15 5.234 -5.048 0.860 1.00 0.00 C ATOM 232 O ALA A 15 5.367 -6.222 0.572 1.00 0.00 O ATOM 233 CB ALA A 15 6.389 -3.914 2.757 1.00 0.00 C ATOM 0 H ALA A 15 5.850 -2.153 0.954 1.00 0.00 H new ATOM 0 HA ALA A 15 7.356 -4.715 0.999 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.414 -4.860 3.299 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.248 -3.308 3.045 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.470 -3.381 3.001 1.00 0.00 H new ATOM 239 N TRP A 16 4.062 -4.479 0.854 1.00 0.00 N ATOM 240 CA TRP A 16 2.853 -5.262 0.490 1.00 0.00 C ATOM 241 C TRP A 16 3.014 -5.824 -0.924 1.00 0.00 C ATOM 242 O TRP A 16 2.703 -6.966 -1.189 1.00 0.00 O ATOM 243 CB TRP A 16 1.611 -4.359 0.593 1.00 0.00 C ATOM 244 CG TRP A 16 1.318 -3.683 -0.713 1.00 0.00 C ATOM 245 CD1 TRP A 16 1.377 -2.352 -0.941 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.909 -4.291 -1.961 1.00 0.00 C ATOM 247 NE1 TRP A 16 1.048 -2.111 -2.264 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.752 -3.280 -2.935 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.672 -5.615 -2.334 1.00 0.00 C ATOM 250 CZ2 TRP A 16 0.372 -3.582 -4.243 1.00 0.00 C ATOM 251 CZ3 TRP A 16 0.292 -5.927 -3.641 1.00 0.00 C ATOM 252 CH2 TRP A 16 0.143 -4.915 -4.599 1.00 0.00 C ATOM 0 H TRP A 16 3.890 -3.501 1.087 1.00 0.00 H new ATOM 0 HA TRP A 16 2.727 -6.099 1.177 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.750 -4.954 0.898 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.769 -3.607 1.367 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.638 -1.600 -0.211 1.00 0.00 H new ATOM 0 HE1 TRP A 16 1.027 -1.184 -2.690 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.783 -6.405 -1.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.256 -2.795 -4.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.112 -6.956 -3.916 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.148 -5.164 -5.609 1.00 0.00 H new ATOM 263 N VAL A 17 3.486 -5.039 -1.846 1.00 0.00 N ATOM 264 CA VAL A 17 3.640 -5.567 -3.226 1.00 0.00 C ATOM 265 C VAL A 17 4.668 -6.698 -3.206 1.00 0.00 C ATOM 266 O VAL A 17 4.420 -7.783 -3.691 1.00 0.00 O ATOM 267 CB VAL A 17 4.074 -4.434 -4.173 1.00 0.00 C ATOM 268 CG1 VAL A 17 5.602 -4.389 -4.304 1.00 0.00 C ATOM 269 CG2 VAL A 17 3.452 -4.666 -5.551 1.00 0.00 C ATOM 0 H VAL A 17 3.768 -4.069 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 17 2.691 -5.959 -3.591 1.00 0.00 H new ATOM 0 HB VAL A 17 3.734 -3.483 -3.762 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.886 -3.581 -4.978 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.046 -4.217 -3.324 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.961 -5.337 -4.704 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.756 -3.866 -6.227 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.791 -5.624 -5.947 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.366 -4.674 -5.463 1.00 0.00 H new ATOM 279 N GLY A 18 5.808 -6.471 -2.613 1.00 0.00 N ATOM 280 CA GLY A 18 6.818 -7.559 -2.534 1.00 0.00 C ATOM 281 C GLY A 18 6.187 -8.741 -1.795 1.00 0.00 C ATOM 282 O GLY A 18 6.697 -9.844 -1.804 1.00 0.00 O ATOM 0 H GLY A 18 6.081 -5.587 -2.184 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.133 -7.859 -3.533 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.709 -7.214 -2.009 1.00 0.00 H new ATOM 286 N GLU A 19 5.065 -8.511 -1.160 1.00 0.00 N ATOM 287 CA GLU A 19 4.370 -9.590 -0.426 1.00 0.00 C ATOM 288 C GLU A 19 3.409 -10.281 -1.390 1.00 0.00 C ATOM 289 O GLU A 19 3.592 -11.425 -1.756 1.00 0.00 O ATOM 290 CB GLU A 19 3.587 -8.953 0.732 1.00 0.00 C ATOM 291 CG GLU A 19 2.379 -9.810 1.099 1.00 0.00 C ATOM 292 CD GLU A 19 2.841 -11.207 1.515 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.192 -11.374 2.671 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.834 -12.088 0.671 1.00 0.00 O ATOM 0 H GLU A 19 4.601 -7.603 -1.124 1.00 0.00 H new ATOM 0 HA GLU A 19 5.076 -10.320 -0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.237 -8.841 1.600 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.258 -7.953 0.449 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.824 -9.343 1.913 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.700 -9.880 0.249 1.00 0.00 H new ATOM 301 N ILE A 20 2.384 -9.592 -1.801 1.00 0.00 N ATOM 302 CA ILE A 20 1.413 -10.209 -2.735 1.00 0.00 C ATOM 303 C ILE A 20 2.021 -10.268 -4.136 1.00 0.00 C ATOM 304 O ILE A 20 1.942 -11.269 -4.819 1.00 0.00 O ATOM 305 CB ILE A 20 0.141 -9.367 -2.777 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.550 -9.398 -1.416 1.00 0.00 C ATOM 307 CG2 ILE A 20 -0.806 -9.915 -3.844 1.00 0.00 C ATOM 308 CD1 ILE A 20 -1.505 -8.206 -1.306 1.00 0.00 C ATOM 0 H ILE A 20 2.179 -8.630 -1.530 1.00 0.00 H new ATOM 0 HA ILE A 20 1.175 -11.217 -2.395 1.00 0.00 H new ATOM 0 HB ILE A 20 0.405 -8.338 -3.021 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.100 -10.331 -1.296 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.191 -9.360 -0.618 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.713 -9.311 -3.871 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.317 -9.879 -4.818 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.064 -10.947 -3.606 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.000 -8.225 -0.335 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.942 -7.278 -1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.253 -8.265 -2.096 1.00 0.00 H new ATOM 320 N MET A 21 2.623 -9.196 -4.570 1.00 0.00 N ATOM 321 CA MET A 21 3.231 -9.180 -5.928 1.00 0.00 C ATOM 322 C MET A 21 4.303 -10.270 -6.028 1.00 0.00 C ATOM 323 O MET A 21 4.643 -10.717 -7.106 1.00 0.00 O ATOM 324 CB MET A 21 3.869 -7.814 -6.183 1.00 0.00 C ATOM 325 CG MET A 21 3.571 -7.374 -7.616 1.00 0.00 C ATOM 326 SD MET A 21 4.562 -8.361 -8.764 1.00 0.00 S ATOM 327 CE MET A 21 5.952 -7.211 -8.914 1.00 0.00 C ATOM 0 H MET A 21 2.720 -8.329 -4.041 1.00 0.00 H new ATOM 0 HA MET A 21 2.457 -9.367 -6.672 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.479 -7.081 -5.477 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.946 -7.868 -6.024 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.510 -7.499 -7.834 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.799 -6.315 -7.738 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.698 -7.628 -9.590 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.596 -6.259 -9.309 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.400 -7.052 -7.933 1.00 0.00 H new ATOM 337 N ASN A 22 4.839 -10.702 -4.917 1.00 0.00 N ATOM 338 CA ASN A 22 5.889 -11.760 -4.962 1.00 0.00 C ATOM 339 C ASN A 22 5.228 -13.133 -5.111 1.00 0.00 C ATOM 340 O ASN A 22 5.765 -14.027 -5.734 1.00 0.00 O ATOM 341 CB ASN A 22 6.707 -11.723 -3.670 1.00 0.00 C ATOM 342 CG ASN A 22 7.724 -12.865 -3.674 1.00 0.00 C ATOM 343 OD1 ASN A 22 8.042 -13.407 -4.714 1.00 0.00 O ATOM 344 ND2 ASN A 22 8.252 -13.256 -2.546 1.00 0.00 N ATOM 0 H ASN A 22 4.596 -10.369 -3.984 1.00 0.00 H new ATOM 0 HA ASN A 22 6.547 -11.582 -5.813 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.220 -10.766 -3.580 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.047 -11.813 -2.807 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.932 -14.017 -2.538 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.985 -12.801 -1.673 1.00 0.00 H new ATOM 351 N SER A 23 4.065 -13.308 -4.545 1.00 0.00 N ATOM 352 CA SER A 23 3.373 -14.624 -4.656 1.00 0.00 C ATOM 353 C SER A 23 1.859 -14.404 -4.668 1.00 0.00 C ATOM 354 O SER A 23 1.172 -15.110 -3.947 1.00 0.00 O ATOM 355 CB SER A 23 3.752 -15.503 -3.464 1.00 0.00 C ATOM 356 OG SER A 23 5.095 -15.229 -3.086 1.00 0.00 O ATOM 357 OXT SER A 23 1.411 -13.534 -5.397 1.00 0.00 O ATOM 0 H SER A 23 3.564 -12.598 -4.011 1.00 0.00 H new ATOM 0 HA SER A 23 3.676 -15.117 -5.580 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.080 -15.311 -2.627 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.643 -16.556 -3.725 1.00 0.00 H new ATOM 0 HG SER A 23 5.340 -15.790 -2.321 1.00 0.00 H new TER 363 SER A 23 ATOM 364 N GLY B 1 1.473 -12.876 11.922 1.00 0.00 N ATOM 365 CA GLY B 1 2.222 -11.993 10.984 1.00 0.00 C ATOM 366 C GLY B 1 1.404 -11.796 9.706 1.00 0.00 C ATOM 367 O GLY B 1 0.502 -12.554 9.412 1.00 0.00 O ATOM 0 H1 GLY B 1 1.100 -12.309 12.710 1.00 0.00 H new ATOM 0 H2 GLY B 1 0.684 -13.328 11.418 1.00 0.00 H new ATOM 0 H3 GLY B 1 2.111 -13.608 12.294 1.00 0.00 H new ATOM 0 HA2 GLY B 1 2.420 -11.030 11.454 1.00 0.00 H new ATOM 0 HA3 GLY B 1 3.189 -12.435 10.745 1.00 0.00 H new ATOM 373 N ILE B 2 1.716 -10.783 8.943 1.00 0.00 N ATOM 374 CA ILE B 2 0.961 -10.535 7.681 1.00 0.00 C ATOM 375 C ILE B 2 -0.508 -10.247 8.005 1.00 0.00 C ATOM 376 O ILE B 2 -1.323 -11.143 8.089 1.00 0.00 O ATOM 377 CB ILE B 2 1.055 -11.767 6.775 1.00 0.00 C ATOM 378 CG1 ILE B 2 2.453 -11.837 6.157 1.00 0.00 C ATOM 379 CG2 ILE B 2 0.013 -11.667 5.659 1.00 0.00 C ATOM 380 CD1 ILE B 2 3.271 -12.919 6.864 1.00 0.00 C ATOM 0 H ILE B 2 2.462 -10.116 9.140 1.00 0.00 H new ATOM 0 HA ILE B 2 1.391 -9.675 7.168 1.00 0.00 H new ATOM 0 HB ILE B 2 0.868 -12.664 7.365 1.00 0.00 H new ATOM 0 HG12 ILE B 2 2.381 -12.059 5.092 1.00 0.00 H new ATOM 0 HG13 ILE B 2 2.951 -10.872 6.248 1.00 0.00 H new ATOM 0 HG21 ILE B 2 0.083 -12.545 5.017 1.00 0.00 H new ATOM 0 HG22 ILE B 2 -0.984 -11.615 6.096 1.00 0.00 H new ATOM 0 HG23 ILE B 2 0.197 -10.770 5.068 1.00 0.00 H new ATOM 0 HD11 ILE B 2 4.267 -12.968 6.423 1.00 0.00 H new ATOM 0 HD12 ILE B 2 3.355 -12.678 7.924 1.00 0.00 H new ATOM 0 HD13 ILE B 2 2.775 -13.883 6.749 1.00 0.00 H new ATOM 392 N GLY B 3 -0.850 -9.000 8.177 1.00 0.00 N ATOM 393 CA GLY B 3 -2.265 -8.646 8.483 1.00 0.00 C ATOM 394 C GLY B 3 -2.503 -7.180 8.128 1.00 0.00 C ATOM 395 O GLY B 3 -3.387 -6.533 8.652 1.00 0.00 O ATOM 0 H GLY B 3 -0.209 -8.209 8.119 1.00 0.00 H new ATOM 0 HA2 GLY B 3 -2.943 -9.285 7.917 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -2.475 -8.816 9.539 1.00 0.00 H new ATOM 399 N LYS B 4 -1.717 -6.661 7.232 1.00 0.00 N ATOM 400 CA LYS B 4 -1.876 -5.242 6.814 1.00 0.00 C ATOM 401 C LYS B 4 -1.511 -5.136 5.335 1.00 0.00 C ATOM 402 O LYS B 4 -2.164 -4.460 4.565 1.00 0.00 O ATOM 403 CB LYS B 4 -0.948 -4.345 7.643 1.00 0.00 C ATOM 404 CG LYS B 4 0.287 -5.136 8.087 1.00 0.00 C ATOM 405 CD LYS B 4 1.023 -4.366 9.186 1.00 0.00 C ATOM 406 CE LYS B 4 1.022 -5.191 10.476 1.00 0.00 C ATOM 407 NZ LYS B 4 1.996 -4.605 11.440 1.00 0.00 N ATOM 0 H LYS B 4 -0.962 -7.164 6.765 1.00 0.00 H new ATOM 0 HA LYS B 4 -2.904 -4.918 6.973 1.00 0.00 H new ATOM 0 HB2 LYS B 4 -0.643 -3.480 7.054 1.00 0.00 H new ATOM 0 HB3 LYS B 4 -1.480 -3.965 8.515 1.00 0.00 H new ATOM 0 HG2 LYS B 4 -0.011 -6.118 8.454 1.00 0.00 H new ATOM 0 HG3 LYS B 4 0.950 -5.301 7.238 1.00 0.00 H new ATOM 0 HD2 LYS B 4 2.047 -4.158 8.876 1.00 0.00 H new ATOM 0 HD3 LYS B 4 0.540 -3.404 9.357 1.00 0.00 H new ATOM 0 HE2 LYS B 4 0.023 -5.202 10.913 1.00 0.00 H new ATOM 0 HE3 LYS B 4 1.286 -6.226 10.259 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 1.996 -5.165 12.317 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 2.948 -4.616 11.022 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 1.724 -3.624 11.655 1.00 0.00 H new ATOM 421 N TYR B 5 -0.471 -5.814 4.935 1.00 0.00 N ATOM 422 CA TYR B 5 -0.049 -5.784 3.519 1.00 0.00 C ATOM 423 C TYR B 5 -1.094 -6.487 2.655 1.00 0.00 C ATOM 424 O TYR B 5 -1.103 -6.350 1.448 1.00 0.00 O ATOM 425 CB TYR B 5 1.286 -6.508 3.405 1.00 0.00 C ATOM 426 CG TYR B 5 2.150 -6.136 4.585 1.00 0.00 C ATOM 427 CD1 TYR B 5 2.742 -4.867 4.649 1.00 0.00 C ATOM 428 CD2 TYR B 5 2.354 -7.057 5.619 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.538 -4.522 5.747 1.00 0.00 C ATOM 430 CE2 TYR B 5 3.151 -6.711 6.717 1.00 0.00 C ATOM 431 CZ TYR B 5 3.742 -5.444 6.781 1.00 0.00 C ATOM 432 OH TYR B 5 4.526 -5.103 7.864 1.00 0.00 O ATOM 0 H TYR B 5 0.108 -6.394 5.543 1.00 0.00 H new ATOM 0 HA TYR B 5 0.051 -4.754 3.177 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.128 -7.586 3.379 1.00 0.00 H new ATOM 0 HB3 TYR B 5 1.783 -6.236 2.474 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.584 -4.156 3.852 1.00 0.00 H new ATOM 0 HD2 TYR B 5 1.897 -8.034 5.570 1.00 0.00 H new ATOM 0 HE1 TYR B 5 3.995 -3.545 5.797 1.00 0.00 H new ATOM 0 HE2 TYR B 5 3.310 -7.422 7.514 1.00 0.00 H new ATOM 0 HH TYR B 5 4.564 -5.856 8.491 1.00 0.00 H new ATOM 442 N LEU B 6 -1.971 -7.245 3.255 1.00 0.00 N ATOM 443 CA LEU B 6 -2.998 -7.954 2.442 1.00 0.00 C ATOM 444 C LEU B 6 -4.388 -7.384 2.723 1.00 0.00 C ATOM 445 O LEU B 6 -5.336 -7.675 2.023 1.00 0.00 O ATOM 446 CB LEU B 6 -2.982 -9.446 2.799 1.00 0.00 C ATOM 447 CG LEU B 6 -1.877 -10.189 2.027 1.00 0.00 C ATOM 448 CD1 LEU B 6 -2.456 -10.765 0.735 1.00 0.00 C ATOM 449 CD2 LEU B 6 -0.717 -9.242 1.689 1.00 0.00 C ATOM 0 H LEU B 6 -2.021 -7.403 4.262 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.768 -7.818 1.385 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.824 -9.565 3.871 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.951 -9.889 2.569 1.00 0.00 H new ATOM 0 HG LEU B 6 -1.497 -10.994 2.655 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -1.673 -11.291 0.188 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.261 -11.460 0.975 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.847 -9.955 0.119 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.052 -9.789 1.144 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -1.085 -8.422 1.073 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.293 -8.842 2.610 1.00 0.00 H new ATOM 461 N HIS B 7 -4.529 -6.583 3.740 1.00 0.00 N ATOM 462 CA HIS B 7 -5.875 -6.022 4.043 1.00 0.00 C ATOM 463 C HIS B 7 -5.792 -4.504 4.198 1.00 0.00 C ATOM 464 O HIS B 7 -6.799 -3.825 4.250 1.00 0.00 O ATOM 465 CB HIS B 7 -6.410 -6.636 5.341 1.00 0.00 C ATOM 466 CG HIS B 7 -5.865 -8.029 5.506 1.00 0.00 C ATOM 467 ND1 HIS B 7 -6.175 -9.053 4.625 1.00 0.00 N ATOM 468 CD2 HIS B 7 -5.023 -8.580 6.440 1.00 0.00 C ATOM 469 CE1 HIS B 7 -5.528 -10.157 5.042 1.00 0.00 C ATOM 470 NE2 HIS B 7 -4.811 -9.923 6.144 1.00 0.00 N ATOM 0 H HIS B 7 -3.780 -6.294 4.369 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.548 -6.261 3.219 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -6.122 -6.019 6.192 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -7.500 -6.662 5.320 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -4.591 -8.052 7.277 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -5.582 -11.115 4.546 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -4.232 -10.587 6.659 1.00 0.00 H new ATOM 478 N SER B 8 -4.611 -3.956 4.275 1.00 0.00 N ATOM 479 CA SER B 8 -4.503 -2.480 4.427 1.00 0.00 C ATOM 480 C SER B 8 -3.591 -1.913 3.348 1.00 0.00 C ATOM 481 O SER B 8 -3.766 -0.799 2.896 1.00 0.00 O ATOM 482 CB SER B 8 -3.942 -2.142 5.809 1.00 0.00 C ATOM 483 OG SER B 8 -4.808 -1.218 6.455 1.00 0.00 O ATOM 0 H SER B 8 -3.725 -4.461 4.240 1.00 0.00 H new ATOM 0 HA SER B 8 -5.494 -2.038 4.324 1.00 0.00 H new ATOM 0 HB2 SER B 8 -3.847 -3.048 6.407 1.00 0.00 H new ATOM 0 HB3 SER B 8 -2.943 -1.717 5.714 1.00 0.00 H new ATOM 0 HG SER B 8 -4.452 -1.001 7.342 1.00 0.00 H new ATOM 489 N ALA B 9 -2.625 -2.666 2.920 1.00 0.00 N ATOM 490 CA ALA B 9 -1.721 -2.158 1.863 1.00 0.00 C ATOM 491 C ALA B 9 -2.432 -2.245 0.520 1.00 0.00 C ATOM 492 O ALA B 9 -2.658 -1.253 -0.135 1.00 0.00 O ATOM 493 CB ALA B 9 -0.461 -3.008 1.813 1.00 0.00 C ATOM 0 H ALA B 9 -2.423 -3.608 3.255 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.453 -1.124 2.080 1.00 0.00 H new ATOM 0 HB1 ALA B 9 0.202 -2.631 1.034 1.00 0.00 H new ATOM 0 HB2 ALA B 9 0.048 -2.961 2.776 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.728 -4.042 1.593 1.00 0.00 H new ATOM 499 N LYS B 10 -2.779 -3.431 0.105 1.00 0.00 N ATOM 500 CA LYS B 10 -3.473 -3.587 -1.208 1.00 0.00 C ATOM 501 C LYS B 10 -4.503 -2.469 -1.399 1.00 0.00 C ATOM 502 O LYS B 10 -4.512 -1.791 -2.408 1.00 0.00 O ATOM 503 CB LYS B 10 -4.182 -4.939 -1.270 1.00 0.00 C ATOM 504 CG LYS B 10 -4.782 -5.278 0.096 1.00 0.00 C ATOM 505 CD LYS B 10 -6.291 -5.484 -0.051 1.00 0.00 C ATOM 506 CE LYS B 10 -6.557 -6.725 -0.906 1.00 0.00 C ATOM 507 NZ LYS B 10 -7.753 -6.492 -1.764 1.00 0.00 N ATOM 0 H LYS B 10 -2.614 -4.299 0.615 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.727 -3.531 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -4.968 -4.913 -2.025 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -3.478 -5.715 -1.570 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -4.318 -6.179 0.496 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -4.580 -4.474 0.804 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -6.750 -5.601 0.931 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -6.745 -4.607 -0.513 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -5.688 -6.945 -1.527 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -6.719 -7.592 -0.266 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -7.933 -7.336 -2.345 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -8.580 -6.302 -1.163 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -7.581 -5.675 -2.384 1.00 0.00 H new ATOM 521 N LYS B 11 -5.373 -2.267 -0.447 1.00 0.00 N ATOM 522 CA LYS B 11 -6.392 -1.190 -0.596 1.00 0.00 C ATOM 523 C LYS B 11 -5.699 0.113 -0.994 1.00 0.00 C ATOM 524 O LYS B 11 -5.905 0.630 -2.073 1.00 0.00 O ATOM 525 CB LYS B 11 -7.132 -0.997 0.731 1.00 0.00 C ATOM 526 CG LYS B 11 -8.547 -1.569 0.614 1.00 0.00 C ATOM 527 CD LYS B 11 -9.290 -1.374 1.937 1.00 0.00 C ATOM 528 CE LYS B 11 -10.397 -2.424 2.061 1.00 0.00 C ATOM 529 NZ LYS B 11 -11.331 -2.300 0.907 1.00 0.00 N ATOM 0 H LYS B 11 -5.422 -2.798 0.423 1.00 0.00 H new ATOM 0 HA LYS B 11 -7.108 -1.470 -1.369 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.592 -1.495 1.536 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -7.176 0.062 0.984 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -9.085 -1.073 -0.194 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -8.502 -2.629 0.363 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -8.596 -1.462 2.773 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -9.718 -0.372 1.982 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -9.963 -3.424 2.086 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -10.939 -2.288 2.997 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -12.219 -2.795 1.125 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -11.530 -1.295 0.728 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -10.897 -2.723 0.062 1.00 0.00 H new ATOM 543 N PHE B 12 -4.875 0.646 -0.136 1.00 0.00 N ATOM 544 CA PHE B 12 -4.169 1.912 -0.476 1.00 0.00 C ATOM 545 C PHE B 12 -3.241 1.665 -1.666 1.00 0.00 C ATOM 546 O PHE B 12 -3.046 2.525 -2.499 1.00 0.00 O ATOM 547 CB PHE B 12 -3.352 2.383 0.727 1.00 0.00 C ATOM 548 CG PHE B 12 -4.210 2.333 1.969 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.600 2.471 1.869 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.614 2.150 3.223 1.00 0.00 C ATOM 551 CE1 PHE B 12 -6.394 2.425 3.021 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.407 2.104 4.375 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.797 2.242 4.274 1.00 0.00 C ATOM 0 H PHE B 12 -4.660 0.261 0.784 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.897 2.680 -0.735 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.473 1.751 0.853 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -2.993 3.399 0.561 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -6.060 2.613 0.902 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.542 2.044 3.301 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -7.466 2.531 2.943 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -3.947 1.962 5.342 1.00 0.00 H new ATOM 0 HZ PHE B 12 -6.409 2.207 5.163 1.00 0.00 H new ATOM 563 N GLY B 13 -2.675 0.492 -1.756 1.00 0.00 N ATOM 564 CA GLY B 13 -1.768 0.183 -2.898 1.00 0.00 C ATOM 565 C GLY B 13 -2.383 0.735 -4.179 1.00 0.00 C ATOM 566 O GLY B 13 -1.697 1.241 -5.045 1.00 0.00 O ATOM 0 H GLY B 13 -2.802 -0.267 -1.087 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -0.786 0.625 -2.730 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.622 -0.894 -2.983 1.00 0.00 H new ATOM 570 N LYS B 14 -3.677 0.639 -4.305 1.00 0.00 N ATOM 571 CA LYS B 14 -4.344 1.157 -5.532 1.00 0.00 C ATOM 572 C LYS B 14 -4.798 2.605 -5.321 1.00 0.00 C ATOM 573 O LYS B 14 -5.085 3.312 -6.267 1.00 0.00 O ATOM 574 CB LYS B 14 -5.567 0.296 -5.845 1.00 0.00 C ATOM 575 CG LYS B 14 -5.123 -1.128 -6.178 1.00 0.00 C ATOM 576 CD LYS B 14 -5.316 -1.386 -7.673 1.00 0.00 C ATOM 577 CE LYS B 14 -4.250 -0.624 -8.464 1.00 0.00 C ATOM 578 NZ LYS B 14 -3.741 -1.484 -9.568 1.00 0.00 N ATOM 0 H LYS B 14 -4.301 0.225 -3.613 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.635 1.120 -6.359 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -6.245 0.286 -4.991 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -6.118 0.721 -6.684 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.077 -1.267 -5.906 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.701 -1.846 -5.597 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.245 -2.454 -7.881 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -6.311 -1.067 -7.983 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.671 0.296 -8.870 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -3.430 -0.336 -7.806 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -3.017 -0.966 -10.106 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -3.324 -2.350 -9.170 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -4.526 -1.738 -10.201 1.00 0.00 H new ATOM 592 N ALA B 15 -4.886 3.053 -4.098 1.00 0.00 N ATOM 593 CA ALA B 15 -5.347 4.453 -3.862 1.00 0.00 C ATOM 594 C ALA B 15 -4.160 5.358 -3.510 1.00 0.00 C ATOM 595 O ALA B 15 -4.033 6.455 -4.016 1.00 0.00 O ATOM 596 CB ALA B 15 -6.354 4.468 -2.712 1.00 0.00 C ATOM 0 H ALA B 15 -4.661 2.518 -3.259 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.816 4.827 -4.772 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.692 5.489 -2.538 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -7.208 3.842 -2.968 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.880 4.084 -1.809 1.00 0.00 H new ATOM 602 N TRP B 16 -3.294 4.911 -2.643 1.00 0.00 N ATOM 603 CA TRP B 16 -2.123 5.738 -2.251 1.00 0.00 C ATOM 604 C TRP B 16 -1.344 6.147 -3.500 1.00 0.00 C ATOM 605 O TRP B 16 -0.940 7.283 -3.644 1.00 0.00 O ATOM 606 CB TRP B 16 -1.246 4.933 -1.283 1.00 0.00 C ATOM 607 CG TRP B 16 -0.244 4.107 -2.023 1.00 0.00 C ATOM 608 CD1 TRP B 16 -0.233 2.759 -2.087 1.00 0.00 C ATOM 609 CD2 TRP B 16 0.898 4.560 -2.788 1.00 0.00 C ATOM 610 NE1 TRP B 16 0.845 2.357 -2.858 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.574 3.438 -3.314 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.397 5.832 -3.073 1.00 0.00 C ATOM 613 CZ2 TRP B 16 2.718 3.578 -4.102 1.00 0.00 C ATOM 614 CZ3 TRP B 16 2.548 5.984 -3.865 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.207 4.859 -4.380 1.00 0.00 C ATOM 0 H TRP B 16 -3.350 4.000 -2.187 1.00 0.00 H new ATOM 0 HA TRP B 16 -2.451 6.647 -1.747 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.731 5.612 -0.604 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.874 4.286 -0.671 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -0.948 2.101 -1.614 1.00 0.00 H new ATOM 0 HE1 TRP B 16 1.072 1.384 -3.063 1.00 0.00 H new ATOM 0 HE3 TRP B 16 0.895 6.705 -2.682 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.221 2.706 -4.493 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 2.927 6.973 -4.078 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.090 4.981 -4.990 1.00 0.00 H new ATOM 626 N VAL B 17 -1.135 5.238 -4.410 1.00 0.00 N ATOM 627 CA VAL B 17 -0.389 5.600 -5.642 1.00 0.00 C ATOM 628 C VAL B 17 -1.148 6.718 -6.363 1.00 0.00 C ATOM 629 O VAL B 17 -0.606 7.758 -6.664 1.00 0.00 O ATOM 630 CB VAL B 17 -0.231 4.354 -6.539 1.00 0.00 C ATOM 631 CG1 VAL B 17 -1.228 4.372 -7.705 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.192 4.328 -7.099 1.00 0.00 C ATOM 0 H VAL B 17 -1.446 4.268 -4.354 1.00 0.00 H new ATOM 0 HA VAL B 17 0.610 5.958 -5.394 1.00 0.00 H new ATOM 0 HB VAL B 17 -0.428 3.467 -5.937 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -1.089 3.480 -8.316 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -2.245 4.389 -7.314 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -1.059 5.260 -8.315 1.00 0.00 H new ATOM 0 HG21 VAL B 17 1.317 3.452 -7.735 1.00 0.00 H new ATOM 0 HG22 VAL B 17 1.369 5.230 -7.685 1.00 0.00 H new ATOM 0 HG23 VAL B 17 1.906 4.284 -6.277 1.00 0.00 H new ATOM 642 N GLY B 18 -2.408 6.529 -6.625 1.00 0.00 N ATOM 643 CA GLY B 18 -3.175 7.603 -7.308 1.00 0.00 C ATOM 644 C GLY B 18 -3.013 8.906 -6.521 1.00 0.00 C ATOM 645 O GLY B 18 -3.247 9.985 -7.029 1.00 0.00 O ATOM 0 H GLY B 18 -2.936 5.686 -6.399 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.815 7.732 -8.329 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -4.228 7.331 -7.373 1.00 0.00 H new ATOM 649 N GLU B 19 -2.600 8.811 -5.284 1.00 0.00 N ATOM 650 CA GLU B 19 -2.403 10.027 -4.457 1.00 0.00 C ATOM 651 C GLU B 19 -0.996 10.545 -4.697 1.00 0.00 C ATOM 652 O GLU B 19 -0.787 11.615 -5.236 1.00 0.00 O ATOM 653 CB GLU B 19 -2.543 9.651 -2.982 1.00 0.00 C ATOM 654 CG GLU B 19 -3.818 8.840 -2.786 1.00 0.00 C ATOM 655 CD GLU B 19 -4.866 9.695 -2.070 1.00 0.00 C ATOM 656 OE1 GLU B 19 -4.748 10.908 -2.121 1.00 0.00 O ATOM 657 OE2 GLU B 19 -5.770 9.121 -1.485 1.00 0.00 O ATOM 0 H GLU B 19 -2.390 7.932 -4.811 1.00 0.00 H new ATOM 0 HA GLU B 19 -3.140 10.787 -4.719 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -1.678 9.073 -2.659 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -2.573 10.551 -2.367 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -4.202 8.509 -3.751 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -3.605 7.944 -2.203 1.00 0.00 H new ATOM 664 N ILE B 20 -0.029 9.778 -4.296 1.00 0.00 N ATOM 665 CA ILE B 20 1.381 10.187 -4.485 1.00 0.00 C ATOM 666 C ILE B 20 1.750 10.060 -5.963 1.00 0.00 C ATOM 667 O ILE B 20 2.292 10.964 -6.567 1.00 0.00 O ATOM 668 CB ILE B 20 2.252 9.255 -3.645 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.305 9.778 -2.216 1.00 0.00 C ATOM 670 CG2 ILE B 20 3.676 9.187 -4.210 1.00 0.00 C ATOM 671 CD1 ILE B 20 2.755 8.659 -1.279 1.00 0.00 C ATOM 0 H ILE B 20 -0.158 8.875 -3.840 1.00 0.00 H new ATOM 0 HA ILE B 20 1.531 11.222 -4.176 1.00 0.00 H new ATOM 0 HB ILE B 20 1.820 8.255 -3.667 1.00 0.00 H new ATOM 0 HG12 ILE B 20 2.994 10.620 -2.151 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.324 10.145 -1.916 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.279 8.518 -3.597 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.644 8.812 -5.233 1.00 0.00 H new ATOM 0 HG23 ILE B 20 4.118 10.183 -4.203 1.00 0.00 H new ATOM 0 HD11 ILE B 20 2.793 9.034 -0.256 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.049 7.831 -1.336 1.00 0.00 H new ATOM 0 HD13 ILE B 20 3.745 8.313 -1.575 1.00 0.00 H new ATOM 683 N MET B 21 1.459 8.932 -6.536 1.00 0.00 N ATOM 684 CA MET B 21 1.780 8.702 -7.969 1.00 0.00 C ATOM 685 C MET B 21 1.101 9.769 -8.832 1.00 0.00 C ATOM 686 O MET B 21 1.530 10.055 -9.932 1.00 0.00 O ATOM 687 CB MET B 21 1.264 7.322 -8.367 1.00 0.00 C ATOM 688 CG MET B 21 2.358 6.562 -9.106 1.00 0.00 C ATOM 689 SD MET B 21 1.658 5.773 -10.579 1.00 0.00 S ATOM 690 CE MET B 21 2.449 6.835 -11.812 1.00 0.00 C ATOM 0 H MET B 21 1.006 8.147 -6.067 1.00 0.00 H new ATOM 0 HA MET B 21 2.858 8.759 -8.120 1.00 0.00 H new ATOM 0 HB2 MET B 21 0.957 6.767 -7.480 1.00 0.00 H new ATOM 0 HB3 MET B 21 0.383 7.421 -9.002 1.00 0.00 H new ATOM 0 HG2 MET B 21 3.159 7.243 -9.392 1.00 0.00 H new ATOM 0 HG3 MET B 21 2.798 5.809 -8.452 1.00 0.00 H new ATOM 0 HE1 MET B 21 2.149 6.519 -12.811 1.00 0.00 H new ATOM 0 HE2 MET B 21 2.143 7.869 -11.652 1.00 0.00 H new ATOM 0 HE3 MET B 21 3.532 6.758 -11.717 1.00 0.00 H new ATOM 700 N ASN B 22 0.041 10.357 -8.346 1.00 0.00 N ATOM 701 CA ASN B 22 -0.665 11.401 -9.144 1.00 0.00 C ATOM 702 C ASN B 22 -0.289 12.787 -8.620 1.00 0.00 C ATOM 703 O ASN B 22 -0.190 13.738 -9.370 1.00 0.00 O ATOM 704 CB ASN B 22 -2.177 11.202 -9.020 1.00 0.00 C ATOM 705 CG ASN B 22 -2.882 11.876 -10.200 1.00 0.00 C ATOM 706 OD1 ASN B 22 -2.731 11.460 -11.331 1.00 0.00 O ATOM 707 ND2 ASN B 22 -3.652 12.908 -9.981 1.00 0.00 N ATOM 0 H ASN B 22 -0.366 10.160 -7.432 1.00 0.00 H new ATOM 0 HA ASN B 22 -0.371 11.317 -10.190 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -2.414 10.138 -9.001 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -2.534 11.624 -8.081 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -4.127 13.365 -10.760 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -3.779 13.257 -9.031 1.00 0.00 H new ATOM 714 N SER B 23 -0.082 12.914 -7.338 1.00 0.00 N ATOM 715 CA SER B 23 0.285 14.243 -6.775 1.00 0.00 C ATOM 716 C SER B 23 1.607 14.127 -6.013 1.00 0.00 C ATOM 717 O SER B 23 1.847 13.078 -5.439 1.00 0.00 O ATOM 718 CB SER B 23 -0.815 14.713 -5.822 1.00 0.00 C ATOM 719 OG SER B 23 -0.691 16.113 -5.617 1.00 0.00 O ATOM 720 OXT SER B 23 2.357 15.089 -6.019 1.00 0.00 O ATOM 0 H SER B 23 -0.151 12.157 -6.658 1.00 0.00 H new ATOM 0 HA SER B 23 0.396 14.964 -7.585 1.00 0.00 H new ATOM 0 HB2 SER B 23 -1.796 14.480 -6.237 1.00 0.00 H new ATOM 0 HB3 SER B 23 -0.738 14.186 -4.871 1.00 0.00 H new ATOM 0 HG SER B 23 -1.395 16.418 -5.008 1.00 0.00 H new TER 726 SER B 23