USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 446 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 GLN : amide:sc= 0 X(o=-0.23,f=-0.044) USER MOD Set 1.2: A 20 ASN : amide:sc= -0.228 K(o=-0.23,f=-1.9) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot -3:sc= -3.01! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 29:sc= 1.12 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -109:sc= -1.54 (180deg=-2.24) USER MOD Single : A 33 THR OG1 : rot -79:sc= 0.354 USER MOD Single : A 36 ASN : amide:sc= -0.646 K(o=-0.65,f=-2.4!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -1.1 K(o=-1.1,f=-2.1!) USER MOD Single : A 59 ASN : amide:sc= -0.61 K(o=-0.61,f=-2.7!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ASP A 8 3.181 -7.652 -0.737 1.00 0.00 N ATOM 67 CA ASP A 8 4.060 -6.813 -1.543 1.00 0.00 C ATOM 68 C ASP A 8 4.586 -5.636 -0.728 1.00 0.00 C ATOM 69 O ASP A 8 3.816 -4.789 -0.274 1.00 0.00 O ATOM 70 CB ASP A 8 3.319 -6.302 -2.780 1.00 0.00 C ATOM 71 CG ASP A 8 3.444 -7.245 -3.960 1.00 0.00 C ATOM 72 OD1 ASP A 8 4.588 -7.561 -4.350 1.00 0.00 O ATOM 73 OD2 ASP A 8 2.397 -7.669 -4.494 1.00 0.00 O ATOM 0 HA ASP A 8 4.908 -7.419 -1.861 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.265 -6.165 -2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.712 -5.324 -3.057 1.00 0.00 H new ATOM 78 N TYR A 9 5.901 -5.591 -0.544 1.00 0.00 N ATOM 79 CA TYR A 9 6.530 -4.520 0.220 1.00 0.00 C ATOM 80 C TYR A 9 6.893 -3.347 -0.684 1.00 0.00 C ATOM 81 O TYR A 9 7.206 -3.529 -1.861 1.00 0.00 O ATOM 82 CB TYR A 9 7.782 -5.039 0.929 1.00 0.00 C ATOM 83 CG TYR A 9 7.511 -5.586 2.312 1.00 0.00 C ATOM 84 CD1 TYR A 9 6.393 -6.372 2.564 1.00 0.00 C ATOM 85 CD2 TYR A 9 8.375 -5.319 3.368 1.00 0.00 C ATOM 86 CE1 TYR A 9 6.142 -6.873 3.827 1.00 0.00 C ATOM 87 CE2 TYR A 9 8.133 -5.817 4.633 1.00 0.00 C ATOM 88 CZ TYR A 9 7.015 -6.593 4.858 1.00 0.00 C ATOM 89 OH TYR A 9 6.769 -7.092 6.116 1.00 0.00 O ATOM 0 H TYR A 9 6.552 -6.284 -0.914 1.00 0.00 H new ATOM 0 HA TYR A 9 5.816 -4.172 0.966 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.236 -5.821 0.321 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.509 -4.230 1.003 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.709 -6.595 1.759 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.251 -4.711 3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.267 -7.480 4.006 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.815 -5.600 5.442 1.00 0.00 H new ATOM 0 HH TYR A 9 7.479 -6.804 6.727 1.00 0.00 H new ATOM 99 N CYS A 10 6.849 -2.142 -0.125 1.00 0.00 N ATOM 100 CA CYS A 10 7.173 -0.937 -0.880 1.00 0.00 C ATOM 101 C CYS A 10 7.861 0.093 0.009 1.00 0.00 C ATOM 102 O CYS A 10 7.328 0.490 1.046 1.00 0.00 O ATOM 103 CB CYS A 10 5.905 -0.336 -1.490 1.00 0.00 C ATOM 104 SG CYS A 10 4.998 -1.466 -2.571 1.00 0.00 S ATOM 0 H CYS A 10 6.592 -1.974 0.848 1.00 0.00 H new ATOM 0 HA CYS A 10 7.858 -1.213 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.245 -0.013 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.175 0.555 -2.058 1.00 0.00 H new ATOM 0 HG CYS A 10 5.652 -2.585 -2.676 1.00 0.00 H new ATOM 110 N LYS A 11 9.051 0.520 -0.401 1.00 0.00 N ATOM 111 CA LYS A 11 9.814 1.504 0.358 1.00 0.00 C ATOM 112 C LYS A 11 9.434 2.923 -0.052 1.00 0.00 C ATOM 113 O LYS A 11 9.366 3.239 -1.240 1.00 0.00 O ATOM 114 CB LYS A 11 11.315 1.286 0.149 1.00 0.00 C ATOM 115 CG LYS A 11 12.184 2.263 0.921 1.00 0.00 C ATOM 116 CD LYS A 11 13.535 1.657 1.265 1.00 0.00 C ATOM 117 CE LYS A 11 14.561 1.930 0.176 1.00 0.00 C ATOM 118 NZ LYS A 11 15.787 1.102 0.349 1.00 0.00 N ATOM 0 H LYS A 11 9.508 0.200 -1.255 1.00 0.00 H new ATOM 0 HA LYS A 11 9.577 1.375 1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 11 11.571 0.270 0.448 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.542 1.372 -0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.330 3.167 0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.674 2.560 1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.889 2.067 2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.428 0.581 1.404 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.119 1.725 -0.799 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.831 2.986 0.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.462 1.317 -0.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.223 1.316 1.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.533 0.094 0.312 1.00 0.00 H new ATOM 132 N VAL A 12 9.188 3.774 0.938 1.00 0.00 N ATOM 133 CA VAL A 12 8.817 5.161 0.680 1.00 0.00 C ATOM 134 C VAL A 12 10.048 6.016 0.400 1.00 0.00 C ATOM 135 O VAL A 12 10.930 6.148 1.248 1.00 0.00 O ATOM 136 CB VAL A 12 8.045 5.765 1.868 1.00 0.00 C ATOM 137 CG1 VAL A 12 7.612 7.189 1.553 1.00 0.00 C ATOM 138 CG2 VAL A 12 6.844 4.899 2.218 1.00 0.00 C ATOM 0 H VAL A 12 9.239 3.528 1.927 1.00 0.00 H new ATOM 0 HA VAL A 12 8.173 5.159 -0.199 1.00 0.00 H new ATOM 0 HB VAL A 12 8.707 5.794 2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.068 7.600 2.403 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.492 7.801 1.354 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.966 7.187 0.675 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.310 5.340 3.059 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.178 4.836 1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.183 3.899 2.488 1.00 0.00 H new ATOM 148 N ILE A 13 10.099 6.595 -0.795 1.00 0.00 N ATOM 149 CA ILE A 13 11.221 7.439 -1.186 1.00 0.00 C ATOM 150 C ILE A 13 10.872 8.917 -1.049 1.00 0.00 C ATOM 151 O ILE A 13 11.755 9.769 -0.952 1.00 0.00 O ATOM 152 CB ILE A 13 11.658 7.159 -2.636 1.00 0.00 C ATOM 153 CG1 ILE A 13 10.432 6.999 -3.539 1.00 0.00 C ATOM 154 CG2 ILE A 13 12.532 5.915 -2.696 1.00 0.00 C ATOM 155 CD1 ILE A 13 9.913 5.580 -3.607 1.00 0.00 C ATOM 0 H ILE A 13 9.377 6.495 -1.508 1.00 0.00 H new ATOM 0 HA ILE A 13 12.045 7.199 -0.514 1.00 0.00 H new ATOM 0 HB ILE A 13 12.242 8.007 -2.994 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.637 7.651 -3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.686 7.333 -4.545 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.832 5.731 -3.727 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.419 6.064 -2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.971 5.058 -2.323 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.044 5.541 -4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.693 4.926 -3.997 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.628 5.249 -2.609 1.00 0.00 H new ATOM 167 N PHE A 14 9.576 9.214 -1.039 1.00 0.00 N ATOM 168 CA PHE A 14 9.109 10.590 -0.912 1.00 0.00 C ATOM 169 C PHE A 14 8.140 10.729 0.259 1.00 0.00 C ATOM 170 O PHE A 14 7.203 9.947 0.418 1.00 0.00 O ATOM 171 CB PHE A 14 8.430 11.041 -2.207 1.00 0.00 C ATOM 172 CG PHE A 14 9.375 11.665 -3.194 1.00 0.00 C ATOM 173 CD1 PHE A 14 10.326 10.896 -3.843 1.00 0.00 C ATOM 174 CD2 PHE A 14 9.311 13.021 -3.472 1.00 0.00 C ATOM 175 CE1 PHE A 14 11.197 11.468 -4.751 1.00 0.00 C ATOM 176 CE2 PHE A 14 10.179 13.598 -4.379 1.00 0.00 C ATOM 177 CZ PHE A 14 11.123 12.820 -5.020 1.00 0.00 C ATOM 0 H PHE A 14 8.832 8.521 -1.117 1.00 0.00 H new ATOM 0 HA PHE A 14 9.974 11.226 -0.723 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.946 10.182 -2.672 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.644 11.757 -1.966 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.388 9.838 -3.637 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.574 13.634 -2.974 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.935 10.858 -5.250 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.119 14.656 -4.586 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.802 13.268 -5.730 1.00 0.00 H new ATOM 187 N PRO A 15 8.372 11.749 1.099 1.00 0.00 N ATOM 188 CA PRO A 15 7.532 12.016 2.270 1.00 0.00 C ATOM 189 C PRO A 15 6.144 12.519 1.886 1.00 0.00 C ATOM 190 O PRO A 15 6.003 13.592 1.300 1.00 0.00 O ATOM 191 CB PRO A 15 8.305 13.102 3.021 1.00 0.00 C ATOM 192 CG PRO A 15 9.117 13.782 1.974 1.00 0.00 C ATOM 193 CD PRO A 15 9.471 12.720 0.970 1.00 0.00 C ATOM 0 HA PRO A 15 7.355 11.115 2.858 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.629 13.801 3.513 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.939 12.672 3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.553 14.589 1.506 1.00 0.00 H new ATOM 0 HG3 PRO A 15 10.014 14.227 2.404 1.00 0.00 H new ATOM 0 HD2 PRO A 15 9.532 13.126 -0.040 1.00 0.00 H new ATOM 0 HD3 PRO A 15 10.437 12.265 1.190 1.00 0.00 H new ATOM 201 N TYR A 16 5.124 11.737 2.220 1.00 0.00 N ATOM 202 CA TYR A 16 3.747 12.103 1.908 1.00 0.00 C ATOM 203 C TYR A 16 2.913 12.220 3.180 1.00 0.00 C ATOM 204 O TYR A 16 2.735 11.245 3.909 1.00 0.00 O ATOM 205 CB TYR A 16 3.123 11.069 0.969 1.00 0.00 C ATOM 206 CG TYR A 16 1.682 11.363 0.616 1.00 0.00 C ATOM 207 CD1 TYR A 16 0.644 10.921 1.427 1.00 0.00 C ATOM 208 CD2 TYR A 16 1.359 12.083 -0.527 1.00 0.00 C ATOM 209 CE1 TYR A 16 -0.673 11.186 1.109 1.00 0.00 C ATOM 210 CE2 TYR A 16 0.045 12.354 -0.853 1.00 0.00 C ATOM 211 CZ TYR A 16 -0.968 11.904 -0.032 1.00 0.00 C ATOM 212 OH TYR A 16 -2.279 12.171 -0.352 1.00 0.00 O ATOM 0 H TYR A 16 5.224 10.846 2.706 1.00 0.00 H new ATOM 0 HA TYR A 16 3.759 13.074 1.413 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.711 11.022 0.052 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.181 10.086 1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.871 10.360 2.322 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.150 12.437 -1.172 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.468 10.833 1.750 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.188 12.915 -1.746 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.813 12.220 0.469 1.00 0.00 H new ATOM 222 N GLU A 17 2.404 13.420 3.437 1.00 0.00 N ATOM 223 CA GLU A 17 1.588 13.666 4.621 1.00 0.00 C ATOM 224 C GLU A 17 0.106 13.487 4.306 1.00 0.00 C ATOM 225 O GLU A 17 -0.426 14.116 3.392 1.00 0.00 O ATOM 226 CB GLU A 17 1.841 15.076 5.158 1.00 0.00 C ATOM 227 CG GLU A 17 1.479 15.242 6.624 1.00 0.00 C ATOM 228 CD GLU A 17 2.277 14.324 7.530 1.00 0.00 C ATOM 229 OE1 GLU A 17 3.444 14.030 7.196 1.00 0.00 O ATOM 230 OE2 GLU A 17 1.735 13.899 8.571 1.00 0.00 O ATOM 0 H GLU A 17 2.542 14.237 2.842 1.00 0.00 H new ATOM 0 HA GLU A 17 1.870 12.940 5.383 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.894 15.324 5.022 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.266 15.789 4.567 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.649 16.277 6.921 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.416 15.043 6.757 1.00 0.00 H new ATOM 237 N ALA A 18 -0.556 12.625 5.071 1.00 0.00 N ATOM 238 CA ALA A 18 -1.976 12.364 4.876 1.00 0.00 C ATOM 239 C ALA A 18 -2.815 13.577 5.262 1.00 0.00 C ATOM 240 O ALA A 18 -2.505 14.276 6.227 1.00 0.00 O ATOM 241 CB ALA A 18 -2.405 11.146 5.681 1.00 0.00 C ATOM 0 H ALA A 18 -0.131 12.095 5.832 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.141 12.163 3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.468 10.963 5.525 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.836 10.276 5.355 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.219 11.326 6.740 1.00 0.00 H new ATOM 247 N GLN A 19 -3.878 13.822 4.503 1.00 0.00 N ATOM 248 CA GLN A 19 -4.761 14.953 4.766 1.00 0.00 C ATOM 249 C GLN A 19 -5.926 14.538 5.658 1.00 0.00 C ATOM 250 O GLN A 19 -6.274 15.239 6.607 1.00 0.00 O ATOM 251 CB GLN A 19 -5.289 15.531 3.452 1.00 0.00 C ATOM 252 CG GLN A 19 -6.201 16.732 3.639 1.00 0.00 C ATOM 253 CD GLN A 19 -7.098 16.977 2.442 1.00 0.00 C ATOM 254 OE1 GLN A 19 -8.323 16.926 2.548 1.00 0.00 O ATOM 255 NE2 GLN A 19 -6.490 17.245 1.292 1.00 0.00 N ATOM 0 H GLN A 19 -4.149 13.253 3.701 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.185 15.719 5.286 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.444 15.820 2.827 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.832 14.753 2.915 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.818 16.580 4.525 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.594 17.619 3.821 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.471 17.277 1.249 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.042 17.418 0.452 1.00 0.00 H new ATOM 264 N ASN A 20 -6.525 13.393 5.346 1.00 0.00 N ATOM 265 CA ASN A 20 -7.652 12.885 6.119 1.00 0.00 C ATOM 266 C ASN A 20 -7.355 11.490 6.662 1.00 0.00 C ATOM 267 O ASN A 20 -6.425 10.822 6.211 1.00 0.00 O ATOM 268 CB ASN A 20 -8.915 12.850 5.256 1.00 0.00 C ATOM 269 CG ASN A 20 -9.223 14.195 4.628 1.00 0.00 C ATOM 270 OD1 ASN A 20 -8.791 15.237 5.122 1.00 0.00 O ATOM 271 ND2 ASN A 20 -9.975 14.179 3.533 1.00 0.00 N ATOM 0 H ASN A 20 -6.249 12.800 4.564 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.814 13.557 6.962 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.794 12.104 4.470 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.761 12.535 5.867 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.216 15.054 3.067 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.311 13.292 3.158 1.00 0.00 H new ATOM 278 N ASP A 21 -8.152 11.058 7.633 1.00 0.00 N ATOM 279 CA ASP A 21 -7.976 9.742 8.237 1.00 0.00 C ATOM 280 C ASP A 21 -7.673 8.692 7.173 1.00 0.00 C ATOM 281 O ASP A 21 -6.701 7.944 7.284 1.00 0.00 O ATOM 282 CB ASP A 21 -9.228 9.346 9.021 1.00 0.00 C ATOM 283 CG ASP A 21 -9.746 10.472 9.893 1.00 0.00 C ATOM 284 OD1 ASP A 21 -8.987 10.943 10.767 1.00 0.00 O ATOM 285 OD2 ASP A 21 -10.910 10.883 9.704 1.00 0.00 O ATOM 0 H ASP A 21 -8.926 11.599 8.019 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.129 9.794 8.922 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.009 9.042 8.324 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.004 8.481 9.645 1.00 0.00 H new ATOM 290 N ASP A 22 -8.512 8.641 6.144 1.00 0.00 N ATOM 291 CA ASP A 22 -8.334 7.682 5.060 1.00 0.00 C ATOM 292 C ASP A 22 -6.883 7.654 4.591 1.00 0.00 C ATOM 293 O ASP A 22 -6.242 6.604 4.588 1.00 0.00 O ATOM 294 CB ASP A 22 -9.255 8.028 3.889 1.00 0.00 C ATOM 295 CG ASP A 22 -10.713 7.751 4.197 1.00 0.00 C ATOM 296 OD1 ASP A 22 -11.299 8.495 5.011 1.00 0.00 O ATOM 297 OD2 ASP A 22 -11.269 6.791 3.624 1.00 0.00 O ATOM 0 H ASP A 22 -9.322 9.252 6.038 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.594 6.693 5.437 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.134 9.081 3.635 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.956 7.452 3.013 1.00 0.00 H new ATOM 302 N GLU A 23 -6.372 8.816 4.196 1.00 0.00 N ATOM 303 CA GLU A 23 -4.996 8.923 3.723 1.00 0.00 C ATOM 304 C GLU A 23 -4.016 8.435 4.786 1.00 0.00 C ATOM 305 O GLU A 23 -4.271 8.558 5.985 1.00 0.00 O ATOM 306 CB GLU A 23 -4.675 10.370 3.344 1.00 0.00 C ATOM 307 CG GLU A 23 -5.607 10.945 2.291 1.00 0.00 C ATOM 308 CD GLU A 23 -5.077 12.227 1.679 1.00 0.00 C ATOM 309 OE1 GLU A 23 -3.840 12.372 1.584 1.00 0.00 O ATOM 310 OE2 GLU A 23 -5.899 13.085 1.296 1.00 0.00 O ATOM 0 H GLU A 23 -6.889 9.695 4.194 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.892 8.292 2.840 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.725 10.991 4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.650 10.422 2.977 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.759 10.207 1.504 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.582 11.137 2.740 1.00 0.00 H new ATOM 317 N LEU A 24 -2.896 7.879 4.338 1.00 0.00 N ATOM 318 CA LEU A 24 -1.876 7.371 5.250 1.00 0.00 C ATOM 319 C LEU A 24 -0.608 8.214 5.173 1.00 0.00 C ATOM 320 O LEU A 24 -0.238 8.705 4.105 1.00 0.00 O ATOM 321 CB LEU A 24 -1.553 5.912 4.923 1.00 0.00 C ATOM 322 CG LEU A 24 -0.312 5.331 5.600 1.00 0.00 C ATOM 323 CD1 LEU A 24 -0.674 4.720 6.945 1.00 0.00 C ATOM 324 CD2 LEU A 24 0.351 4.296 4.703 1.00 0.00 C ATOM 0 H LEU A 24 -2.671 7.768 3.349 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.269 7.431 6.265 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.412 5.300 5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.430 5.821 3.844 1.00 0.00 H new ATOM 0 HG LEU A 24 0.397 6.141 5.771 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.222 4.311 7.412 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.102 5.488 7.590 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.402 3.922 6.798 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.233 3.894 5.202 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.351 3.488 4.499 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.647 4.764 3.764 1.00 0.00 H new ATOM 336 N THR A 25 0.058 8.378 6.312 1.00 0.00 N ATOM 337 CA THR A 25 1.286 9.161 6.374 1.00 0.00 C ATOM 338 C THR A 25 2.512 8.278 6.172 1.00 0.00 C ATOM 339 O THR A 25 2.658 7.245 6.827 1.00 0.00 O ATOM 340 CB THR A 25 1.414 9.899 7.720 1.00 0.00 C ATOM 341 OG1 THR A 25 0.297 10.774 7.907 1.00 0.00 O ATOM 342 CG2 THR A 25 2.707 10.700 7.777 1.00 0.00 C ATOM 0 H THR A 25 -0.233 7.979 7.204 1.00 0.00 H new ATOM 0 HA THR A 25 1.234 9.895 5.570 1.00 0.00 H new ATOM 0 HB THR A 25 1.430 9.155 8.517 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.385 11.238 8.766 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.775 11.213 8.737 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.557 10.027 7.663 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.716 11.435 6.972 1.00 0.00 H new ATOM 350 N ILE A 26 3.390 8.690 5.265 1.00 0.00 N ATOM 351 CA ILE A 26 4.604 7.936 4.979 1.00 0.00 C ATOM 352 C ILE A 26 5.826 8.848 4.963 1.00 0.00 C ATOM 353 O ILE A 26 5.865 9.840 4.235 1.00 0.00 O ATOM 354 CB ILE A 26 4.507 7.202 3.629 1.00 0.00 C ATOM 355 CG1 ILE A 26 4.099 8.177 2.522 1.00 0.00 C ATOM 356 CG2 ILE A 26 3.516 6.052 3.721 1.00 0.00 C ATOM 357 CD1 ILE A 26 4.015 7.537 1.154 1.00 0.00 C ATOM 0 H ILE A 26 3.284 9.542 4.715 1.00 0.00 H new ATOM 0 HA ILE A 26 4.713 7.200 5.775 1.00 0.00 H new ATOM 0 HB ILE A 26 5.487 6.792 3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.131 8.612 2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.817 8.996 2.488 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.459 5.543 2.759 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.846 5.348 4.485 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.532 6.440 3.985 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.721 8.286 0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.988 7.126 0.884 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.276 6.736 1.172 1.00 0.00 H new ATOM 369 N LYS A 27 6.825 8.504 5.769 1.00 0.00 N ATOM 370 CA LYS A 27 8.052 9.289 5.846 1.00 0.00 C ATOM 371 C LYS A 27 9.065 8.818 4.808 1.00 0.00 C ATOM 372 O LYS A 27 8.863 7.798 4.149 1.00 0.00 O ATOM 373 CB LYS A 27 8.657 9.190 7.247 1.00 0.00 C ATOM 374 CG LYS A 27 7.627 9.257 8.361 1.00 0.00 C ATOM 375 CD LYS A 27 7.422 10.682 8.846 1.00 0.00 C ATOM 376 CE LYS A 27 6.990 11.600 7.712 1.00 0.00 C ATOM 377 NZ LYS A 27 8.153 12.274 7.071 1.00 0.00 N ATOM 0 H LYS A 27 6.809 7.686 6.379 1.00 0.00 H new ATOM 0 HA LYS A 27 7.802 10.329 5.638 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.209 8.254 7.330 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.377 9.997 7.380 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.679 8.853 8.006 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.949 8.631 9.193 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.668 10.695 9.633 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.347 11.055 9.285 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.447 11.022 6.964 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.301 12.352 8.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.149 13.284 7.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.035 11.838 7.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.088 12.171 6.038 1.00 0.00 H new ATOM 391 N GLU A 28 10.155 9.566 4.669 1.00 0.00 N ATOM 392 CA GLU A 28 11.200 9.223 3.711 1.00 0.00 C ATOM 393 C GLU A 28 12.148 8.178 4.292 1.00 0.00 C ATOM 394 O GLU A 28 12.987 8.487 5.137 1.00 0.00 O ATOM 395 CB GLU A 28 11.985 10.473 3.309 1.00 0.00 C ATOM 396 CG GLU A 28 12.631 10.372 1.938 1.00 0.00 C ATOM 397 CD GLU A 28 13.625 9.231 1.845 1.00 0.00 C ATOM 398 OE1 GLU A 28 14.752 9.383 2.362 1.00 0.00 O ATOM 399 OE2 GLU A 28 13.278 8.187 1.255 1.00 0.00 O ATOM 0 H GLU A 28 10.338 10.413 5.207 1.00 0.00 H new ATOM 0 HA GLU A 28 10.722 8.803 2.826 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.315 11.333 3.323 1.00 0.00 H new ATOM 0 HB3 GLU A 28 12.759 10.660 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 28 11.856 10.236 1.184 1.00 0.00 H new ATOM 0 HG3 GLU A 28 13.137 11.310 1.709 1.00 0.00 H new ATOM 406 N GLY A 29 12.008 6.939 3.831 1.00 0.00 N ATOM 407 CA GLY A 29 12.857 5.866 4.315 1.00 0.00 C ATOM 408 C GLY A 29 12.105 4.877 5.183 1.00 0.00 C ATOM 409 O GLY A 29 12.662 4.323 6.130 1.00 0.00 O ATOM 0 H GLY A 29 11.321 6.659 3.131 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.293 5.341 3.465 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.683 6.290 4.885 1.00 0.00 H new ATOM 413 N ASP A 30 10.835 4.657 4.861 1.00 0.00 N ATOM 414 CA ASP A 30 10.004 3.728 5.618 1.00 0.00 C ATOM 415 C ASP A 30 9.267 2.773 4.685 1.00 0.00 C ATOM 416 O ASP A 30 8.607 3.201 3.737 1.00 0.00 O ATOM 417 CB ASP A 30 9.000 4.495 6.480 1.00 0.00 C ATOM 418 CG ASP A 30 9.605 4.977 7.784 1.00 0.00 C ATOM 419 OD1 ASP A 30 10.055 4.126 8.580 1.00 0.00 O ATOM 420 OD2 ASP A 30 9.630 6.205 8.009 1.00 0.00 O ATOM 0 H ASP A 30 10.358 5.109 4.081 1.00 0.00 H new ATOM 0 HA ASP A 30 10.655 3.142 6.267 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.624 5.351 5.919 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.145 3.854 6.695 1.00 0.00 H new ATOM 425 N ILE A 31 9.384 1.478 4.958 1.00 0.00 N ATOM 426 CA ILE A 31 8.729 0.463 4.143 1.00 0.00 C ATOM 427 C ILE A 31 7.292 0.235 4.599 1.00 0.00 C ATOM 428 O ILE A 31 7.016 0.141 5.795 1.00 0.00 O ATOM 429 CB ILE A 31 9.489 -0.875 4.192 1.00 0.00 C ATOM 430 CG1 ILE A 31 10.828 -0.753 3.461 1.00 0.00 C ATOM 431 CG2 ILE A 31 8.647 -1.986 3.583 1.00 0.00 C ATOM 432 CD1 ILE A 31 11.942 -0.208 4.327 1.00 0.00 C ATOM 0 H ILE A 31 9.927 1.107 5.738 1.00 0.00 H new ATOM 0 HA ILE A 31 8.728 0.834 3.118 1.00 0.00 H new ATOM 0 HB ILE A 31 9.686 -1.125 5.234 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.118 -1.734 3.085 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.702 -0.104 2.594 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.198 -2.925 3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.717 -2.086 4.142 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.422 -1.744 2.544 1.00 0.00 H new ATOM 0 HD11 ILE A 31 12.861 -0.149 3.743 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.673 0.787 4.682 1.00 0.00 H new ATOM 0 HD13 ILE A 31 12.096 -0.869 5.180 1.00 0.00 H new ATOM 444 N VAL A 32 6.379 0.146 3.637 1.00 0.00 N ATOM 445 CA VAL A 32 4.969 -0.074 3.939 1.00 0.00 C ATOM 446 C VAL A 32 4.459 -1.351 3.280 1.00 0.00 C ATOM 447 O VAL A 32 4.658 -1.568 2.084 1.00 0.00 O ATOM 448 CB VAL A 32 4.104 1.112 3.474 1.00 0.00 C ATOM 449 CG1 VAL A 32 2.632 0.836 3.741 1.00 0.00 C ATOM 450 CG2 VAL A 32 4.547 2.395 4.161 1.00 0.00 C ATOM 0 H VAL A 32 6.590 0.223 2.642 1.00 0.00 H new ATOM 0 HA VAL A 32 4.888 -0.170 5.022 1.00 0.00 H new ATOM 0 HB VAL A 32 4.237 1.237 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.036 1.685 3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.326 -0.059 3.199 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.478 0.684 4.809 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.925 3.223 3.821 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.445 2.284 5.240 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.589 2.599 3.914 1.00 0.00 H new ATOM 460 N THR A 33 3.798 -2.194 4.067 1.00 0.00 N ATOM 461 CA THR A 33 3.259 -3.450 3.561 1.00 0.00 C ATOM 462 C THR A 33 1.989 -3.216 2.751 1.00 0.00 C ATOM 463 O THR A 33 0.968 -2.785 3.288 1.00 0.00 O ATOM 464 CB THR A 33 2.950 -4.431 4.707 1.00 0.00 C ATOM 465 OG1 THR A 33 4.126 -4.654 5.492 1.00 0.00 O ATOM 466 CG2 THR A 33 2.438 -5.756 4.162 1.00 0.00 C ATOM 0 H THR A 33 3.623 -2.029 5.058 1.00 0.00 H new ATOM 0 HA THR A 33 4.023 -3.885 2.917 1.00 0.00 H new ATOM 0 HB THR A 33 2.175 -3.990 5.334 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.711 -5.291 5.031 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.227 -6.433 4.990 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.526 -5.586 3.590 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.194 -6.200 3.515 1.00 0.00 H new ATOM 474 N LEU A 34 2.059 -3.502 1.455 1.00 0.00 N ATOM 475 CA LEU A 34 0.913 -3.324 0.570 1.00 0.00 C ATOM 476 C LEU A 34 -0.236 -4.242 0.974 1.00 0.00 C ATOM 477 O LEU A 34 -0.161 -5.459 0.802 1.00 0.00 O ATOM 478 CB LEU A 34 1.316 -3.601 -0.880 1.00 0.00 C ATOM 479 CG LEU A 34 0.507 -2.872 -1.953 1.00 0.00 C ATOM 480 CD1 LEU A 34 0.758 -1.373 -1.884 1.00 0.00 C ATOM 481 CD2 LEU A 34 0.848 -3.409 -3.335 1.00 0.00 C ATOM 0 H LEU A 34 2.897 -3.858 0.994 1.00 0.00 H new ATOM 0 HA LEU A 34 0.576 -2.291 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.366 -3.334 -1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.237 -4.673 -1.060 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.552 -3.051 -1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.174 -0.870 -2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.463 -0.999 -0.904 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.818 -1.174 -2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.263 -2.878 -4.086 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.910 -3.261 -3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.616 -4.473 -3.379 1.00 0.00 H new ATOM 493 N ILE A 35 -1.298 -3.650 1.510 1.00 0.00 N ATOM 494 CA ILE A 35 -2.464 -4.414 1.936 1.00 0.00 C ATOM 495 C ILE A 35 -3.289 -4.871 0.737 1.00 0.00 C ATOM 496 O ILE A 35 -3.450 -6.068 0.503 1.00 0.00 O ATOM 497 CB ILE A 35 -3.362 -3.593 2.879 1.00 0.00 C ATOM 498 CG1 ILE A 35 -2.596 -3.219 4.150 1.00 0.00 C ATOM 499 CG2 ILE A 35 -4.622 -4.372 3.223 1.00 0.00 C ATOM 500 CD1 ILE A 35 -2.143 -4.416 4.957 1.00 0.00 C ATOM 0 H ILE A 35 -1.375 -2.644 1.660 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.091 -5.287 2.472 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.655 -2.675 2.370 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.724 -2.624 3.877 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.230 -2.589 4.774 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.246 -3.778 3.890 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.174 -4.592 2.310 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.350 -5.305 3.716 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.607 -4.076 5.843 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.012 -5.000 5.260 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.483 -5.036 4.350 1.00 0.00 H new ATOM 512 N ASN A 36 -3.807 -3.909 -0.019 1.00 0.00 N ATOM 513 CA ASN A 36 -4.615 -4.213 -1.195 1.00 0.00 C ATOM 514 C ASN A 36 -4.301 -3.248 -2.334 1.00 0.00 C ATOM 515 O ASN A 36 -3.991 -2.079 -2.105 1.00 0.00 O ATOM 516 CB ASN A 36 -6.103 -4.145 -0.848 1.00 0.00 C ATOM 517 CG ASN A 36 -6.577 -5.368 -0.088 1.00 0.00 C ATOM 518 OD1 ASN A 36 -5.920 -6.409 -0.094 1.00 0.00 O ATOM 519 ND2 ASN A 36 -7.723 -5.247 0.572 1.00 0.00 N ATOM 0 H ASN A 36 -3.682 -2.913 0.161 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.372 -5.224 -1.522 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.293 -3.253 -0.251 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.683 -4.044 -1.765 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.092 -6.036 1.102 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.234 -4.365 0.549 1.00 0.00 H new ATOM 526 N LYS A 37 -4.386 -3.745 -3.563 1.00 0.00 N ATOM 527 CA LYS A 37 -4.113 -2.928 -4.740 1.00 0.00 C ATOM 528 C LYS A 37 -5.216 -1.896 -4.953 1.00 0.00 C ATOM 529 O LYS A 37 -6.294 -1.995 -4.365 1.00 0.00 O ATOM 530 CB LYS A 37 -3.981 -3.813 -5.981 1.00 0.00 C ATOM 531 CG LYS A 37 -2.756 -4.711 -5.961 1.00 0.00 C ATOM 532 CD LYS A 37 -2.399 -5.199 -7.355 1.00 0.00 C ATOM 533 CE LYS A 37 -1.061 -5.921 -7.367 1.00 0.00 C ATOM 534 NZ LYS A 37 -0.734 -6.462 -8.715 1.00 0.00 N ATOM 0 H LYS A 37 -4.642 -4.710 -3.770 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.173 -2.401 -4.576 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.873 -4.432 -6.072 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.942 -3.179 -6.867 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.912 -4.167 -5.538 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.942 -5.566 -5.312 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.178 -5.869 -7.718 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.363 -4.352 -8.040 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.275 -5.235 -7.051 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.082 -6.736 -6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.186 -6.947 -8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.470 -7.136 -9.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.689 -5.681 -9.401 1.00 0.00 H new ATOM 548 N ASP A 38 -4.941 -0.909 -5.798 1.00 0.00 N ATOM 549 CA ASP A 38 -5.911 0.140 -6.090 1.00 0.00 C ATOM 550 C ASP A 38 -6.709 -0.193 -7.347 1.00 0.00 C ATOM 551 O ASP A 38 -6.302 -1.037 -8.147 1.00 0.00 O ATOM 552 CB ASP A 38 -5.204 1.485 -6.262 1.00 0.00 C ATOM 553 CG ASP A 38 -6.168 2.608 -6.590 1.00 0.00 C ATOM 554 OD1 ASP A 38 -6.899 3.049 -5.678 1.00 0.00 O ATOM 555 OD2 ASP A 38 -6.192 3.047 -7.759 1.00 0.00 O ATOM 0 H ASP A 38 -4.054 -0.813 -6.293 1.00 0.00 H new ATOM 0 HA ASP A 38 -6.601 0.206 -5.249 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.665 1.729 -5.346 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.462 1.403 -7.056 1.00 0.00 H new ATOM 560 N CYS A 39 -7.846 0.473 -7.514 1.00 0.00 N ATOM 561 CA CYS A 39 -8.702 0.246 -8.674 1.00 0.00 C ATOM 562 C CYS A 39 -7.905 0.361 -9.969 1.00 0.00 C ATOM 563 O CYS A 39 -6.805 0.915 -9.986 1.00 0.00 O ATOM 564 CB CYS A 39 -9.859 1.247 -8.683 1.00 0.00 C ATOM 565 SG CYS A 39 -11.277 0.744 -7.680 1.00 0.00 S ATOM 0 H CYS A 39 -8.197 1.174 -6.862 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.105 -0.764 -8.605 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -9.496 2.209 -8.323 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.189 1.396 -9.711 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.202 1.655 -7.749 1.00 0.00 H new ATOM 571 N ILE A 40 -8.465 -0.169 -11.051 1.00 0.00 N ATOM 572 CA ILE A 40 -7.806 -0.127 -12.350 1.00 0.00 C ATOM 573 C ILE A 40 -6.975 1.142 -12.504 1.00 0.00 C ATOM 574 O ILE A 40 -5.946 1.145 -13.180 1.00 0.00 O ATOM 575 CB ILE A 40 -8.826 -0.202 -13.502 1.00 0.00 C ATOM 576 CG1 ILE A 40 -9.601 -1.520 -13.440 1.00 0.00 C ATOM 577 CG2 ILE A 40 -8.122 -0.058 -14.843 1.00 0.00 C ATOM 578 CD1 ILE A 40 -10.935 -1.471 -14.152 1.00 0.00 C ATOM 0 H ILE A 40 -9.374 -0.633 -11.054 1.00 0.00 H new ATOM 0 HA ILE A 40 -7.150 -0.996 -12.399 1.00 0.00 H new ATOM 0 HB ILE A 40 -9.534 0.620 -13.395 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -8.993 -2.311 -13.879 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.765 -1.787 -12.396 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.856 -0.113 -15.647 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.610 0.904 -14.884 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -7.395 -0.861 -14.960 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -11.429 -2.439 -14.067 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -11.562 -0.703 -13.698 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -10.777 -1.235 -15.204 1.00 0.00 H new ATOM 590 N ASP A 41 -7.428 2.219 -11.872 1.00 0.00 N ATOM 591 CA ASP A 41 -6.725 3.496 -11.936 1.00 0.00 C ATOM 592 C ASP A 41 -5.401 3.425 -11.181 1.00 0.00 C ATOM 593 O ASP A 41 -5.366 3.080 -10.000 1.00 0.00 O ATOM 594 CB ASP A 41 -7.597 4.612 -11.359 1.00 0.00 C ATOM 595 CG ASP A 41 -8.898 4.782 -12.119 1.00 0.00 C ATOM 596 OD1 ASP A 41 -9.555 3.760 -12.407 1.00 0.00 O ATOM 597 OD2 ASP A 41 -9.259 5.937 -12.425 1.00 0.00 O ATOM 0 H ASP A 41 -8.279 2.234 -11.309 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.514 3.715 -12.983 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.816 4.394 -10.314 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.042 5.550 -11.380 1.00 0.00 H new ATOM 602 N VAL A 42 -4.314 3.754 -11.871 1.00 0.00 N ATOM 603 CA VAL A 42 -2.987 3.728 -11.266 1.00 0.00 C ATOM 604 C VAL A 42 -2.660 5.062 -10.604 1.00 0.00 C ATOM 605 O VAL A 42 -3.130 6.113 -11.035 1.00 0.00 O ATOM 606 CB VAL A 42 -1.901 3.405 -12.309 1.00 0.00 C ATOM 607 CG1 VAL A 42 -0.579 3.095 -11.624 1.00 0.00 C ATOM 608 CG2 VAL A 42 -2.338 2.245 -13.191 1.00 0.00 C ATOM 0 H VAL A 42 -4.326 4.042 -12.849 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.998 2.943 -10.510 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.758 4.280 -12.943 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.177 2.869 -12.377 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.261 3.958 -11.039 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.703 2.235 -10.965 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.559 2.030 -13.922 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.509 1.363 -12.574 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.259 2.509 -13.710 1.00 0.00 H new ATOM 618 N GLY A 43 -1.848 5.010 -9.552 1.00 0.00 N ATOM 619 CA GLY A 43 -1.470 6.221 -8.846 1.00 0.00 C ATOM 620 C GLY A 43 -1.851 6.180 -7.380 1.00 0.00 C ATOM 621 O GLY A 43 -1.396 7.008 -6.590 1.00 0.00 O ATOM 0 H GLY A 43 -1.445 4.151 -9.176 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.394 6.369 -8.934 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.949 7.078 -9.319 1.00 0.00 H new ATOM 625 N TRP A 44 -2.689 5.216 -7.015 1.00 0.00 N ATOM 626 CA TRP A 44 -3.132 5.073 -5.632 1.00 0.00 C ATOM 627 C TRP A 44 -2.876 3.658 -5.123 1.00 0.00 C ATOM 628 O TRP A 44 -2.825 2.708 -5.904 1.00 0.00 O ATOM 629 CB TRP A 44 -4.620 5.409 -5.514 1.00 0.00 C ATOM 630 CG TRP A 44 -4.963 6.772 -6.035 1.00 0.00 C ATOM 631 CD1 TRP A 44 -5.444 7.077 -7.277 1.00 0.00 C ATOM 632 CD2 TRP A 44 -4.851 8.012 -5.330 1.00 0.00 C ATOM 633 NE1 TRP A 44 -5.637 8.433 -7.385 1.00 0.00 N ATOM 634 CE2 TRP A 44 -5.282 9.029 -6.204 1.00 0.00 C ATOM 635 CE3 TRP A 44 -4.431 8.363 -4.044 1.00 0.00 C ATOM 636 CZ2 TRP A 44 -5.302 10.371 -5.832 1.00 0.00 C ATOM 637 CZ3 TRP A 44 -4.451 9.695 -3.677 1.00 0.00 C ATOM 638 CH2 TRP A 44 -4.885 10.686 -4.568 1.00 0.00 C ATOM 0 H TRP A 44 -3.075 4.523 -7.656 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.560 5.769 -5.019 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -5.198 4.663 -6.059 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -4.919 5.342 -4.468 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.643 6.358 -8.058 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.988 8.918 -8.211 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -4.097 7.607 -3.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.635 11.136 -6.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.127 9.977 -2.686 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.890 11.718 -4.250 1.00 0.00 H new ATOM 649 N TRP A 45 -2.716 3.527 -3.811 1.00 0.00 N ATOM 650 CA TRP A 45 -2.466 2.227 -3.199 1.00 0.00 C ATOM 651 C TRP A 45 -2.694 2.282 -1.692 1.00 0.00 C ATOM 652 O TRP A 45 -2.577 3.341 -1.077 1.00 0.00 O ATOM 653 CB TRP A 45 -1.037 1.768 -3.494 1.00 0.00 C ATOM 654 CG TRP A 45 -0.898 1.071 -4.814 1.00 0.00 C ATOM 655 CD1 TRP A 45 -1.889 0.459 -5.526 1.00 0.00 C ATOM 656 CD2 TRP A 45 0.303 0.915 -5.578 1.00 0.00 C ATOM 657 NE1 TRP A 45 -1.377 -0.069 -6.687 1.00 0.00 N ATOM 658 CE2 TRP A 45 -0.035 0.198 -6.743 1.00 0.00 C ATOM 659 CE3 TRP A 45 1.630 1.312 -5.393 1.00 0.00 C ATOM 660 CZ2 TRP A 45 0.907 -0.130 -7.714 1.00 0.00 C ATOM 661 CZ3 TRP A 45 2.564 0.986 -6.358 1.00 0.00 C ATOM 662 CH2 TRP A 45 2.199 0.271 -7.507 1.00 0.00 C ATOM 0 H TRP A 45 -2.755 4.304 -3.151 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.166 1.510 -3.628 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.374 2.633 -3.476 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.707 1.097 -2.701 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.923 0.399 -5.222 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -1.910 -0.577 -7.393 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.921 1.864 -4.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 0.628 -0.682 -8.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 3.593 1.287 -6.225 1.00 0.00 H new ATOM 0 HH2 TRP A 45 2.952 0.032 -8.243 1.00 0.00 H new ATOM 673 N GLU A 46 -3.019 1.135 -1.105 1.00 0.00 N ATOM 674 CA GLU A 46 -3.264 1.055 0.331 1.00 0.00 C ATOM 675 C GLU A 46 -2.210 0.189 1.015 1.00 0.00 C ATOM 676 O GLU A 46 -1.789 -0.835 0.479 1.00 0.00 O ATOM 677 CB GLU A 46 -4.659 0.489 0.602 1.00 0.00 C ATOM 678 CG GLU A 46 -5.289 1.010 1.883 1.00 0.00 C ATOM 679 CD GLU A 46 -6.740 0.595 2.030 1.00 0.00 C ATOM 680 OE1 GLU A 46 -7.589 1.130 1.288 1.00 0.00 O ATOM 681 OE2 GLU A 46 -7.026 -0.266 2.889 1.00 0.00 O ATOM 0 H GLU A 46 -3.119 0.249 -1.600 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.203 2.063 0.741 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.310 0.732 -0.238 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.597 -0.598 0.653 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.722 0.643 2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.223 2.098 1.900 1.00 0.00 H new ATOM 688 N GLY A 47 -1.788 0.609 2.204 1.00 0.00 N ATOM 689 CA GLY A 47 -0.787 -0.138 2.942 1.00 0.00 C ATOM 690 C GLY A 47 -0.887 0.080 4.438 1.00 0.00 C ATOM 691 O GLY A 47 -1.575 0.993 4.894 1.00 0.00 O ATOM 0 H GLY A 47 -2.122 1.453 2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.898 -1.200 2.725 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.206 0.156 2.601 1.00 0.00 H new ATOM 695 N GLU A 48 -0.202 -0.763 5.205 1.00 0.00 N ATOM 696 CA GLU A 48 -0.220 -0.658 6.659 1.00 0.00 C ATOM 697 C GLU A 48 1.121 -0.154 7.186 1.00 0.00 C ATOM 698 O GLU A 48 2.167 -0.751 6.926 1.00 0.00 O ATOM 699 CB GLU A 48 -0.549 -2.015 7.286 1.00 0.00 C ATOM 700 CG GLU A 48 -1.275 -1.911 8.617 1.00 0.00 C ATOM 701 CD GLU A 48 -0.324 -1.782 9.791 1.00 0.00 C ATOM 702 OE1 GLU A 48 0.370 -0.749 9.883 1.00 0.00 O ATOM 703 OE2 GLU A 48 -0.275 -2.717 10.619 1.00 0.00 O ATOM 0 H GLU A 48 0.372 -1.525 4.844 1.00 0.00 H new ATOM 0 HA GLU A 48 -0.992 0.060 6.936 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.163 -2.588 6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.376 -2.573 7.429 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.941 -1.048 8.597 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.900 -2.793 8.756 1.00 0.00 H new ATOM 710 N LEU A 49 1.082 0.948 7.926 1.00 0.00 N ATOM 711 CA LEU A 49 2.294 1.534 8.490 1.00 0.00 C ATOM 712 C LEU A 49 2.043 2.047 9.904 1.00 0.00 C ATOM 713 O LEU A 49 1.287 2.996 10.106 1.00 0.00 O ATOM 714 CB LEU A 49 2.792 2.675 7.602 1.00 0.00 C ATOM 715 CG LEU A 49 4.058 3.391 8.075 1.00 0.00 C ATOM 716 CD1 LEU A 49 5.266 2.475 7.952 1.00 0.00 C ATOM 717 CD2 LEU A 49 4.274 4.672 7.284 1.00 0.00 C ATOM 0 H LEU A 49 0.225 1.454 8.150 1.00 0.00 H new ATOM 0 HA LEU A 49 3.057 0.757 8.535 1.00 0.00 H new ATOM 0 HB2 LEU A 49 2.975 2.278 6.603 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.994 3.412 7.511 1.00 0.00 H new ATOM 0 HG LEU A 49 3.933 3.654 9.125 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.158 3.001 8.293 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.113 1.586 8.564 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.395 2.180 6.911 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.179 5.168 7.634 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.378 4.433 6.226 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.420 5.335 7.424 1.00 0.00 H new ATOM 729 N ASN A 50 2.686 1.414 10.880 1.00 0.00 N ATOM 730 CA ASN A 50 2.535 1.807 12.276 1.00 0.00 C ATOM 731 C ASN A 50 1.100 1.592 12.750 1.00 0.00 C ATOM 732 O ASN A 50 0.552 2.404 13.493 1.00 0.00 O ATOM 733 CB ASN A 50 2.929 3.274 12.460 1.00 0.00 C ATOM 734 CG ASN A 50 4.286 3.587 11.860 1.00 0.00 C ATOM 735 OD1 ASN A 50 4.435 4.543 11.099 1.00 0.00 O ATOM 736 ND2 ASN A 50 5.284 2.780 12.200 1.00 0.00 N ATOM 0 H ASN A 50 3.317 0.627 10.730 1.00 0.00 H new ATOM 0 HA ASN A 50 3.195 1.182 12.877 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.175 3.911 11.998 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.941 3.514 13.523 1.00 0.00 H new ATOM 0 HD21 ASN A 50 6.220 2.941 11.827 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.115 1.999 12.834 1.00 0.00 H new ATOM 743 N GLY A 51 0.498 0.490 12.313 1.00 0.00 N ATOM 744 CA GLY A 51 -0.867 0.187 12.702 1.00 0.00 C ATOM 745 C GLY A 51 -1.865 1.179 12.139 1.00 0.00 C ATOM 746 O GLY A 51 -2.750 1.652 12.853 1.00 0.00 O ATOM 0 H GLY A 51 0.931 -0.198 11.697 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.124 -0.816 12.361 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.939 0.182 13.790 1.00 0.00 H new ATOM 750 N ARG A 52 -1.721 1.497 10.857 1.00 0.00 N ATOM 751 CA ARG A 52 -2.615 2.443 10.200 1.00 0.00 C ATOM 752 C ARG A 52 -2.940 1.988 8.780 1.00 0.00 C ATOM 753 O ARG A 52 -2.040 1.729 7.980 1.00 0.00 O ATOM 754 CB ARG A 52 -1.985 3.836 10.169 1.00 0.00 C ATOM 755 CG ARG A 52 -1.650 4.384 11.546 1.00 0.00 C ATOM 756 CD ARG A 52 -1.084 5.793 11.463 1.00 0.00 C ATOM 757 NE ARG A 52 -2.137 6.803 11.390 1.00 0.00 N ATOM 758 CZ ARG A 52 -1.965 8.071 11.747 1.00 0.00 C ATOM 759 NH1 ARG A 52 -0.788 8.482 12.198 1.00 0.00 N ATOM 760 NH2 ARG A 52 -2.971 8.930 11.652 1.00 0.00 N ATOM 0 H ARG A 52 -0.994 1.114 10.253 1.00 0.00 H new ATOM 0 HA ARG A 52 -3.542 2.484 10.771 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.075 3.801 9.570 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.668 4.523 9.670 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.547 4.387 12.165 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.928 3.729 12.034 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -0.458 5.984 12.335 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -0.442 5.875 10.586 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.054 6.519 11.046 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -0.012 7.824 12.271 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.658 9.456 12.471 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.878 8.617 11.305 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.838 9.903 11.926 1.00 0.00 H new ATOM 774 N ARG A 53 -4.230 1.891 8.475 1.00 0.00 N ATOM 775 CA ARG A 53 -4.672 1.466 7.153 1.00 0.00 C ATOM 776 C ARG A 53 -5.247 2.641 6.367 1.00 0.00 C ATOM 777 O ARG A 53 -6.356 3.100 6.640 1.00 0.00 O ATOM 778 CB ARG A 53 -5.721 0.358 7.274 1.00 0.00 C ATOM 779 CG ARG A 53 -5.131 -1.006 7.595 1.00 0.00 C ATOM 780 CD ARG A 53 -6.219 -2.037 7.849 1.00 0.00 C ATOM 781 NE ARG A 53 -6.790 -2.548 6.606 1.00 0.00 N ATOM 782 CZ ARG A 53 -7.995 -3.102 6.524 1.00 0.00 C ATOM 783 NH1 ARG A 53 -8.752 -3.214 7.607 1.00 0.00 N ATOM 784 NH2 ARG A 53 -8.445 -3.543 5.356 1.00 0.00 N ATOM 0 H ARG A 53 -4.987 2.101 9.126 1.00 0.00 H new ATOM 0 HA ARG A 53 -3.806 1.081 6.615 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.435 0.628 8.052 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.278 0.293 6.339 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.502 -1.335 6.768 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.489 -0.929 8.473 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -5.806 -2.865 8.426 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.008 -1.590 8.453 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.234 -2.476 5.754 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -8.410 -2.874 8.506 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -9.677 -3.640 7.541 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.866 -3.457 4.521 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.370 -3.968 5.293 1.00 0.00 H new ATOM 798 N GLY A 54 -4.484 3.124 5.391 1.00 0.00 N ATOM 799 CA GLY A 54 -4.934 4.242 4.582 1.00 0.00 C ATOM 800 C GLY A 54 -4.355 4.213 3.182 1.00 0.00 C ATOM 801 O GLY A 54 -3.409 3.475 2.908 1.00 0.00 O ATOM 0 H GLY A 54 -3.563 2.761 5.146 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.022 4.229 4.522 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.653 5.176 5.069 1.00 0.00 H new ATOM 805 N VAL A 55 -4.926 5.019 2.291 1.00 0.00 N ATOM 806 CA VAL A 55 -4.461 5.083 0.910 1.00 0.00 C ATOM 807 C VAL A 55 -3.286 6.045 0.770 1.00 0.00 C ATOM 808 O VAL A 55 -3.064 6.900 1.628 1.00 0.00 O ATOM 809 CB VAL A 55 -5.588 5.525 -0.041 1.00 0.00 C ATOM 810 CG1 VAL A 55 -6.723 4.512 -0.031 1.00 0.00 C ATOM 811 CG2 VAL A 55 -6.094 6.908 0.338 1.00 0.00 C ATOM 0 H VAL A 55 -5.711 5.636 2.501 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.139 4.078 0.637 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.186 5.575 -1.053 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.510 4.841 -0.709 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.347 3.541 -0.355 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.126 4.427 0.978 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.890 7.204 -0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.479 6.888 1.357 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.276 7.625 0.274 1.00 0.00 H new ATOM 821 N PHE A 56 -2.537 5.901 -0.318 1.00 0.00 N ATOM 822 CA PHE A 56 -1.384 6.757 -0.571 1.00 0.00 C ATOM 823 C PHE A 56 -0.982 6.707 -2.042 1.00 0.00 C ATOM 824 O PHE A 56 -1.211 5.720 -2.741 1.00 0.00 O ATOM 825 CB PHE A 56 -0.204 6.332 0.306 1.00 0.00 C ATOM 826 CG PHE A 56 0.317 4.960 -0.014 1.00 0.00 C ATOM 827 CD1 PHE A 56 1.030 4.729 -1.179 1.00 0.00 C ATOM 828 CD2 PHE A 56 0.094 3.900 0.851 1.00 0.00 C ATOM 829 CE1 PHE A 56 1.511 3.468 -1.477 1.00 0.00 C ATOM 830 CE2 PHE A 56 0.573 2.637 0.560 1.00 0.00 C ATOM 831 CZ PHE A 56 1.281 2.421 -0.606 1.00 0.00 C ATOM 0 H PHE A 56 -2.708 5.200 -1.039 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.662 7.781 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.604 7.055 0.190 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -0.510 6.361 1.352 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.212 5.545 -1.863 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.461 4.063 1.763 1.00 0.00 H new ATOM 0 HE1 PHE A 56 2.065 3.302 -2.389 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.394 1.820 1.243 1.00 0.00 H new ATOM 0 HZ PHE A 56 1.654 1.434 -0.837 1.00 0.00 H new ATOM 841 N PRO A 57 -0.369 7.798 -2.525 1.00 0.00 N ATOM 842 CA PRO A 57 0.078 7.904 -3.917 1.00 0.00 C ATOM 843 C PRO A 57 1.258 6.987 -4.218 1.00 0.00 C ATOM 844 O PRO A 57 2.330 7.125 -3.629 1.00 0.00 O ATOM 845 CB PRO A 57 0.494 9.372 -4.044 1.00 0.00 C ATOM 846 CG PRO A 57 0.848 9.787 -2.658 1.00 0.00 C ATOM 847 CD PRO A 57 -0.064 9.011 -1.748 1.00 0.00 C ATOM 0 HA PRO A 57 -0.700 7.605 -4.620 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.341 9.486 -4.720 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.317 9.980 -4.444 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.894 9.569 -2.441 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.711 10.860 -2.525 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.421 8.771 -0.802 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.967 9.573 -1.509 1.00 0.00 H new ATOM 855 N ASP A 58 1.054 6.052 -5.140 1.00 0.00 N ATOM 856 CA ASP A 58 2.103 5.113 -5.521 1.00 0.00 C ATOM 857 C ASP A 58 3.382 5.852 -5.901 1.00 0.00 C ATOM 858 O ASP A 58 4.486 5.370 -5.650 1.00 0.00 O ATOM 859 CB ASP A 58 1.637 4.241 -6.688 1.00 0.00 C ATOM 860 CG ASP A 58 1.992 4.839 -8.035 1.00 0.00 C ATOM 861 OD1 ASP A 58 1.665 6.023 -8.264 1.00 0.00 O ATOM 862 OD2 ASP A 58 2.597 4.124 -8.860 1.00 0.00 O ATOM 0 H ASP A 58 0.172 5.924 -5.637 1.00 0.00 H new ATOM 0 HA ASP A 58 2.315 4.475 -4.663 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.088 3.253 -6.602 1.00 0.00 H new ATOM 0 HB3 ASP A 58 0.557 4.105 -6.627 1.00 0.00 H new ATOM 867 N ASN A 59 3.225 7.023 -6.509 1.00 0.00 N ATOM 868 CA ASN A 59 4.368 7.828 -6.925 1.00 0.00 C ATOM 869 C ASN A 59 5.302 8.094 -5.749 1.00 0.00 C ATOM 870 O ASN A 59 6.516 8.208 -5.921 1.00 0.00 O ATOM 871 CB ASN A 59 3.893 9.153 -7.525 1.00 0.00 C ATOM 872 CG ASN A 59 5.046 10.031 -7.972 1.00 0.00 C ATOM 873 OD1 ASN A 59 5.852 10.479 -7.157 1.00 0.00 O ATOM 874 ND2 ASN A 59 5.129 10.280 -9.273 1.00 0.00 N ATOM 0 H ASN A 59 2.318 7.436 -6.725 1.00 0.00 H new ATOM 0 HA ASN A 59 4.918 7.270 -7.683 1.00 0.00 H new ATOM 0 HB2 ASN A 59 3.242 8.951 -8.376 1.00 0.00 H new ATOM 0 HB3 ASN A 59 3.296 9.689 -6.788 1.00 0.00 H new ATOM 0 HD21 ASN A 59 5.884 10.864 -9.633 1.00 0.00 H new ATOM 0 HD22 ASN A 59 4.438 9.887 -9.912 1.00 0.00 H new ATOM 881 N PHE A 60 4.729 8.192 -4.555 1.00 0.00 N ATOM 882 CA PHE A 60 5.510 8.446 -3.350 1.00 0.00 C ATOM 883 C PHE A 60 6.120 7.153 -2.815 1.00 0.00 C ATOM 884 O PHE A 60 6.640 7.114 -1.700 1.00 0.00 O ATOM 885 CB PHE A 60 4.634 9.092 -2.274 1.00 0.00 C ATOM 886 CG PHE A 60 4.457 10.573 -2.455 1.00 0.00 C ATOM 887 CD1 PHE A 60 3.539 11.068 -3.367 1.00 0.00 C ATOM 888 CD2 PHE A 60 5.209 11.469 -1.712 1.00 0.00 C ATOM 889 CE1 PHE A 60 3.376 12.430 -3.536 1.00 0.00 C ATOM 890 CE2 PHE A 60 5.049 12.832 -1.876 1.00 0.00 C ATOM 891 CZ PHE A 60 4.130 13.313 -2.788 1.00 0.00 C ATOM 0 H PHE A 60 3.726 8.099 -4.395 1.00 0.00 H new ATOM 0 HA PHE A 60 6.318 9.130 -3.609 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.655 8.614 -2.279 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.076 8.904 -1.296 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.944 10.382 -3.952 1.00 0.00 H new ATOM 0 HD2 PHE A 60 5.928 11.098 -0.997 1.00 0.00 H new ATOM 0 HE1 PHE A 60 2.659 12.804 -4.253 1.00 0.00 H new ATOM 0 HE2 PHE A 60 5.642 13.520 -1.292 1.00 0.00 H new ATOM 0 HZ PHE A 60 4.001 14.378 -2.916 1.00 0.00 H new ATOM 901 N VAL A 61 6.053 6.097 -3.620 1.00 0.00 N ATOM 902 CA VAL A 61 6.599 4.803 -3.230 1.00 0.00 C ATOM 903 C VAL A 61 7.015 3.991 -4.451 1.00 0.00 C ATOM 904 O VAL A 61 6.767 4.390 -5.589 1.00 0.00 O ATOM 905 CB VAL A 61 5.581 3.989 -2.409 1.00 0.00 C ATOM 906 CG1 VAL A 61 5.212 4.728 -1.131 1.00 0.00 C ATOM 907 CG2 VAL A 61 4.341 3.693 -3.239 1.00 0.00 C ATOM 0 H VAL A 61 5.626 6.113 -4.546 1.00 0.00 H new ATOM 0 HA VAL A 61 7.476 5.002 -2.614 1.00 0.00 H new ATOM 0 HB VAL A 61 6.040 3.040 -2.133 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.492 4.138 -0.564 1.00 0.00 H new ATOM 0 HG12 VAL A 61 6.107 4.884 -0.529 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.772 5.693 -1.383 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.633 3.117 -2.643 1.00 0.00 H new ATOM 0 HG22 VAL A 61 3.878 4.630 -3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 61 4.623 3.119 -4.122 1.00 0.00 H new ATOM 917 N LYS A 62 7.649 2.849 -4.208 1.00 0.00 N ATOM 918 CA LYS A 62 8.099 1.978 -5.287 1.00 0.00 C ATOM 919 C LYS A 62 7.952 0.510 -4.898 1.00 0.00 C ATOM 920 O LYS A 62 8.046 0.156 -3.722 1.00 0.00 O ATOM 921 CB LYS A 62 9.557 2.280 -5.639 1.00 0.00 C ATOM 922 CG LYS A 62 9.754 3.629 -6.309 1.00 0.00 C ATOM 923 CD LYS A 62 9.582 3.533 -7.816 1.00 0.00 C ATOM 924 CE LYS A 62 10.829 2.977 -8.486 1.00 0.00 C ATOM 925 NZ LYS A 62 10.700 2.958 -9.969 1.00 0.00 N ATOM 0 H LYS A 62 7.863 2.505 -3.272 1.00 0.00 H new ATOM 0 HA LYS A 62 7.474 2.169 -6.159 1.00 0.00 H new ATOM 0 HB2 LYS A 62 10.156 2.245 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 62 9.932 1.498 -6.299 1.00 0.00 H new ATOM 0 HG2 LYS A 62 9.038 4.345 -5.905 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.749 4.009 -6.079 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.729 2.894 -8.046 1.00 0.00 H new ATOM 0 HD3 LYS A 62 9.360 4.520 -8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 62 11.692 3.580 -8.204 1.00 0.00 H new ATOM 0 HE3 LYS A 62 11.015 1.966 -8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 11.570 2.572 -10.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 9.892 2.362 -10.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.548 3.926 -10.317 1.00 0.00 H new ATOM 939 N LEU A 63 7.723 -0.340 -5.893 1.00 0.00 N ATOM 940 CA LEU A 63 7.565 -1.771 -5.656 1.00 0.00 C ATOM 941 C LEU A 63 8.918 -2.474 -5.647 1.00 0.00 C ATOM 942 O LEU A 63 9.634 -2.478 -6.649 1.00 0.00 O ATOM 943 CB LEU A 63 6.663 -2.389 -6.726 1.00 0.00 C ATOM 944 CG LEU A 63 5.166 -2.404 -6.415 1.00 0.00 C ATOM 945 CD1 LEU A 63 4.861 -3.401 -5.308 1.00 0.00 C ATOM 946 CD2 LEU A 63 4.687 -1.012 -6.029 1.00 0.00 C ATOM 0 H LEU A 63 7.643 -0.063 -6.871 1.00 0.00 H new ATOM 0 HA LEU A 63 7.101 -1.903 -4.678 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.815 -1.845 -7.659 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.988 -3.415 -6.899 1.00 0.00 H new ATOM 0 HG LEU A 63 4.631 -2.714 -7.313 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.791 -3.398 -5.100 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.167 -4.399 -5.623 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.406 -3.122 -4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.619 -1.042 -5.811 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.228 -0.673 -5.146 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.870 -0.323 -6.853 1.00 0.00 H new ATOM 958 N LEU A 64 9.262 -3.069 -4.510 1.00 0.00 N ATOM 959 CA LEU A 64 10.529 -3.778 -4.371 1.00 0.00 C ATOM 960 C LEU A 64 10.462 -5.149 -5.037 1.00 0.00 C ATOM 961 O LEU A 64 9.400 -5.767 -5.102 1.00 0.00 O ATOM 962 CB LEU A 64 10.889 -3.934 -2.892 1.00 0.00 C ATOM 963 CG LEU A 64 10.937 -2.644 -2.073 1.00 0.00 C ATOM 964 CD1 LEU A 64 10.975 -2.957 -0.585 1.00 0.00 C ATOM 965 CD2 LEU A 64 12.139 -1.802 -2.474 1.00 0.00 C ATOM 0 H LEU A 64 8.681 -3.075 -3.671 1.00 0.00 H new ATOM 0 HA LEU A 64 11.302 -3.191 -4.867 1.00 0.00 H new ATOM 0 HB2 LEU A 64 10.165 -4.606 -2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 64 11.863 -4.420 -2.825 1.00 0.00 H new ATOM 0 HG LEU A 64 10.033 -2.072 -2.280 1.00 0.00 H new ATOM 0 HD11 LEU A 64 11.009 -2.027 -0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 64 10.082 -3.518 -0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 64 11.861 -3.551 -0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 64 12.157 -0.888 -1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 64 13.054 -2.367 -2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 64 12.068 -1.547 -3.531 1.00 0.00 H new