USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 477 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 10 SER OG : rot -2:sc= 0.776 USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0233) USER MOD Single : A 19 ASN : amide:sc= -0.102 K(o=-0.1,f=-1.1) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 120:sc= 1.29 USER MOD Single : A 41 GLN : amide:sc= -0.0231 X(o=-0.023,f=0) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -3.77 F(o=-6!,f=-3.8) USER MOD Single : A 46 ASN : amide:sc= -0.0151 K(o=-0.015,f=-0.61) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 50 SER OG : rot 180:sc= 0.00314 USER MOD Single : A 53 TYR OH : rot 172:sc= -2.71 USER MOD Single : A 56 ASN : amide:sc= -1.74! C(o=-1.7!,f=-4.4!) USER MOD Single : A 57 SER OG : rot -150:sc= -0.935 USER MOD Single : A 58 GLN : amide:sc= -0.0237 K(o=-0.024,f=-1.4!) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot -51:sc= 0.471 USER MOD Single : A 63 TYR OH : rot 180:sc=-0.000356 USER MOD Single : A 65 GLN : amide:sc= -1.38 K(o=-1.4,f=-3.9!) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N SER A 10 12.641 -6.591 -1.356 1.00 0.00 N ATOM 105 CA SER A 10 12.336 -7.610 -2.345 1.00 0.00 C ATOM 106 C SER A 10 10.820 -7.749 -2.502 1.00 0.00 C ATOM 107 O SER A 10 10.060 -7.295 -1.648 1.00 0.00 O ATOM 108 CB SER A 10 12.954 -8.955 -1.959 1.00 0.00 C ATOM 109 OG SER A 10 13.632 -8.892 -0.707 1.00 0.00 O ATOM 0 HA SER A 10 12.768 -7.302 -3.297 1.00 0.00 H new ATOM 0 HB2 SER A 10 12.172 -9.712 -1.910 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.653 -9.269 -2.734 1.00 0.00 H new ATOM 0 HG SER A 10 13.594 -7.976 -0.360 1.00 0.00 H new ATOM 115 N PRO A 11 10.416 -8.394 -3.629 1.00 0.00 N ATOM 116 CA PRO A 11 9.005 -8.598 -3.909 1.00 0.00 C ATOM 117 C PRO A 11 8.425 -9.704 -3.025 1.00 0.00 C ATOM 118 O PRO A 11 9.169 -10.476 -2.421 1.00 0.00 O ATOM 119 CB PRO A 11 8.941 -8.928 -5.391 1.00 0.00 C ATOM 120 CG PRO A 11 10.347 -9.353 -5.784 1.00 0.00 C ATOM 121 CD PRO A 11 11.288 -8.945 -4.662 1.00 0.00 C ATOM 0 HA PRO A 11 8.401 -7.719 -3.684 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.224 -9.726 -5.583 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.618 -8.063 -5.970 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.389 -10.430 -5.945 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.641 -8.879 -6.720 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.853 -9.799 -4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.014 -8.207 -5.003 1.00 0.00 H new ATOM 129 N PRO A 12 7.066 -9.748 -2.976 1.00 0.00 N ATOM 130 CA PRO A 12 6.378 -10.747 -2.176 1.00 0.00 C ATOM 131 C PRO A 12 6.432 -12.120 -2.849 1.00 0.00 C ATOM 132 O PRO A 12 6.993 -12.262 -3.934 1.00 0.00 O ATOM 133 CB PRO A 12 4.962 -10.217 -2.020 1.00 0.00 C ATOM 134 CG PRO A 12 4.780 -9.182 -3.118 1.00 0.00 C ATOM 135 CD PRO A 12 6.153 -8.851 -3.678 1.00 0.00 C ATOM 0 HA PRO A 12 6.842 -10.899 -1.202 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.232 -11.020 -2.116 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.818 -9.771 -1.036 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.130 -9.569 -3.903 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.303 -8.285 -2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.190 -9.012 -4.755 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.411 -7.807 -3.502 1.00 0.00 H new ATOM 143 N GLU A 13 5.840 -13.096 -2.176 1.00 0.00 N ATOM 144 CA GLU A 13 5.814 -14.453 -2.695 1.00 0.00 C ATOM 145 C GLU A 13 4.564 -14.670 -3.551 1.00 0.00 C ATOM 146 O GLU A 13 4.539 -15.554 -4.406 1.00 0.00 O ATOM 147 CB GLU A 13 5.885 -15.476 -1.559 1.00 0.00 C ATOM 148 CG GLU A 13 6.494 -16.793 -2.045 1.00 0.00 C ATOM 149 CD GLU A 13 6.177 -17.934 -1.075 1.00 0.00 C ATOM 150 OE1 GLU A 13 6.713 -17.884 0.053 1.00 0.00 O ATOM 151 OE2 GLU A 13 5.407 -18.829 -1.484 1.00 0.00 O ATOM 0 H GLU A 13 5.375 -12.974 -1.276 1.00 0.00 H new ATOM 0 HA GLU A 13 6.692 -14.597 -3.325 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.483 -15.075 -0.740 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.885 -15.657 -1.165 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.106 -17.034 -3.035 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.574 -16.684 -2.144 1.00 0.00 H new ATOM 158 N ASP A 14 3.558 -13.849 -3.290 1.00 0.00 N ATOM 159 CA ASP A 14 2.308 -13.940 -4.026 1.00 0.00 C ATOM 160 C ASP A 14 2.322 -12.928 -5.173 1.00 0.00 C ATOM 161 O ASP A 14 2.377 -11.721 -4.941 1.00 0.00 O ATOM 162 CB ASP A 14 1.114 -13.617 -3.125 1.00 0.00 C ATOM 163 CG ASP A 14 0.251 -14.820 -2.741 1.00 0.00 C ATOM 164 OD1 ASP A 14 -0.233 -15.494 -3.677 1.00 0.00 O ATOM 165 OD2 ASP A 14 0.093 -15.039 -1.521 1.00 0.00 O ATOM 0 H ASP A 14 3.583 -13.118 -2.579 1.00 0.00 H new ATOM 0 HA ASP A 14 2.211 -14.958 -4.402 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.483 -13.147 -2.213 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.485 -12.884 -3.630 1.00 0.00 H new ATOM 170 N GLU A 15 2.271 -13.457 -6.387 1.00 0.00 N ATOM 171 CA GLU A 15 2.277 -12.615 -7.571 1.00 0.00 C ATOM 172 C GLU A 15 1.097 -11.642 -7.537 1.00 0.00 C ATOM 173 O GLU A 15 1.267 -10.445 -7.762 1.00 0.00 O ATOM 174 CB GLU A 15 2.254 -13.461 -8.846 1.00 0.00 C ATOM 175 CG GLU A 15 3.621 -13.455 -9.533 1.00 0.00 C ATOM 176 CD GLU A 15 3.574 -12.659 -10.839 1.00 0.00 C ATOM 177 OE1 GLU A 15 3.371 -11.429 -10.747 1.00 0.00 O ATOM 178 OE2 GLU A 15 3.743 -13.298 -11.900 1.00 0.00 O ATOM 0 H GLU A 15 2.225 -14.458 -6.576 1.00 0.00 H new ATOM 0 HA GLU A 15 3.200 -12.035 -7.576 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.970 -14.485 -8.602 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.498 -13.075 -9.529 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.366 -13.022 -8.865 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.934 -14.479 -9.738 1.00 0.00 H new ATOM 185 N GLU A 16 -0.075 -12.193 -7.253 1.00 0.00 N ATOM 186 CA GLU A 16 -1.283 -11.389 -7.186 1.00 0.00 C ATOM 187 C GLU A 16 -1.040 -10.134 -6.345 1.00 0.00 C ATOM 188 O GLU A 16 -1.620 -9.082 -6.611 1.00 0.00 O ATOM 189 CB GLU A 16 -2.453 -12.203 -6.630 1.00 0.00 C ATOM 190 CG GLU A 16 -3.419 -12.607 -7.746 1.00 0.00 C ATOM 191 CD GLU A 16 -4.769 -13.041 -7.171 1.00 0.00 C ATOM 192 OE1 GLU A 16 -4.793 -14.112 -6.526 1.00 0.00 O ATOM 193 OE2 GLU A 16 -5.746 -12.293 -7.390 1.00 0.00 O ATOM 0 H GLU A 16 -0.213 -13.186 -7.067 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.546 -11.079 -8.197 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.075 -13.095 -6.130 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.984 -11.618 -5.879 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.563 -11.769 -8.429 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.988 -13.422 -8.328 1.00 0.00 H new ATOM 200 N ALA A 17 -0.182 -10.286 -5.347 1.00 0.00 N ATOM 201 CA ALA A 17 0.145 -9.178 -4.466 1.00 0.00 C ATOM 202 C ALA A 17 0.954 -8.136 -5.242 1.00 0.00 C ATOM 203 O ALA A 17 0.542 -6.982 -5.352 1.00 0.00 O ATOM 204 CB ALA A 17 0.896 -9.704 -3.241 1.00 0.00 C ATOM 0 H ALA A 17 0.297 -11.160 -5.129 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.763 -8.692 -4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.141 -8.873 -2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.268 -10.418 -2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.814 -10.196 -3.561 1.00 0.00 H new ATOM 210 N LYS A 18 2.090 -8.581 -5.759 1.00 0.00 N ATOM 211 CA LYS A 18 2.960 -7.701 -6.521 1.00 0.00 C ATOM 212 C LYS A 18 2.107 -6.782 -7.398 1.00 0.00 C ATOM 213 O LYS A 18 2.473 -5.633 -7.640 1.00 0.00 O ATOM 214 CB LYS A 18 3.991 -8.515 -7.304 1.00 0.00 C ATOM 215 CG LYS A 18 5.376 -7.869 -7.223 1.00 0.00 C ATOM 216 CD LYS A 18 6.427 -8.736 -7.918 1.00 0.00 C ATOM 217 CE LYS A 18 6.961 -8.047 -9.176 1.00 0.00 C ATOM 218 NZ LYS A 18 5.886 -7.900 -10.182 1.00 0.00 N ATOM 0 H LYS A 18 2.428 -9.539 -5.665 1.00 0.00 H new ATOM 0 HA LYS A 18 3.535 -7.060 -5.852 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.035 -9.530 -6.908 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.682 -8.593 -8.347 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.349 -6.883 -7.686 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.653 -7.723 -6.179 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.250 -8.937 -7.232 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.991 -9.699 -8.184 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.363 -7.067 -8.918 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.782 -8.628 -9.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.283 -7.509 -11.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.464 -8.830 -10.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.154 -7.258 -9.817 1.00 0.00 H new ATOM 232 N ASN A 19 0.985 -7.324 -7.851 1.00 0.00 N ATOM 233 CA ASN A 19 0.077 -6.567 -8.697 1.00 0.00 C ATOM 234 C ASN A 19 -0.894 -5.778 -7.816 1.00 0.00 C ATOM 235 O ASN A 19 -1.005 -4.560 -7.946 1.00 0.00 O ATOM 236 CB ASN A 19 -0.744 -7.496 -9.593 1.00 0.00 C ATOM 237 CG ASN A 19 -0.878 -6.920 -11.003 1.00 0.00 C ATOM 238 OD1 ASN A 19 -0.725 -5.732 -11.234 1.00 0.00 O ATOM 239 ND2 ASN A 19 -1.173 -7.825 -11.932 1.00 0.00 N ATOM 0 H ASN A 19 0.684 -8.277 -7.648 1.00 0.00 H new ATOM 0 HA ASN A 19 0.673 -5.900 -9.320 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.268 -8.476 -9.640 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.734 -7.643 -9.161 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.284 -7.540 -12.905 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.288 -8.804 -11.672 1.00 0.00 H new ATOM 246 N LEU A 20 -1.573 -6.505 -6.941 1.00 0.00 N ATOM 247 CA LEU A 20 -2.532 -5.889 -6.040 1.00 0.00 C ATOM 248 C LEU A 20 -1.869 -4.708 -5.328 1.00 0.00 C ATOM 249 O LEU A 20 -2.335 -3.574 -5.433 1.00 0.00 O ATOM 250 CB LEU A 20 -3.118 -6.932 -5.086 1.00 0.00 C ATOM 251 CG LEU A 20 -4.214 -7.828 -5.664 1.00 0.00 C ATOM 252 CD1 LEU A 20 -4.906 -8.630 -4.560 1.00 0.00 C ATOM 253 CD2 LEU A 20 -5.211 -7.012 -6.490 1.00 0.00 C ATOM 0 H LEU A 20 -1.478 -7.515 -6.837 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.379 -5.491 -6.599 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.307 -7.567 -4.731 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.521 -6.414 -4.216 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.747 -8.545 -6.339 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.681 -9.259 -4.998 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.173 -9.258 -4.053 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.357 -7.946 -3.842 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.980 -7.673 -6.889 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.676 -6.256 -5.857 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.689 -6.524 -7.313 1.00 0.00 H new ATOM 265 N ALA A 21 -0.792 -5.014 -4.619 1.00 0.00 N ATOM 266 CA ALA A 21 -0.061 -3.991 -3.890 1.00 0.00 C ATOM 267 C ALA A 21 0.121 -2.764 -4.785 1.00 0.00 C ATOM 268 O ALA A 21 -0.474 -1.716 -4.536 1.00 0.00 O ATOM 269 CB ALA A 21 1.273 -4.564 -3.407 1.00 0.00 C ATOM 0 H ALA A 21 -0.408 -5.955 -4.534 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.619 -3.675 -3.008 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.822 -3.797 -2.860 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.087 -5.415 -2.751 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.861 -4.889 -4.265 1.00 0.00 H new ATOM 275 N GLU A 22 0.945 -2.935 -5.808 1.00 0.00 N ATOM 276 CA GLU A 22 1.213 -1.854 -6.742 1.00 0.00 C ATOM 277 C GLU A 22 -0.084 -1.120 -7.090 1.00 0.00 C ATOM 278 O GLU A 22 -0.263 0.039 -6.722 1.00 0.00 O ATOM 279 CB GLU A 22 1.903 -2.377 -8.003 1.00 0.00 C ATOM 280 CG GLU A 22 3.145 -1.547 -8.333 1.00 0.00 C ATOM 281 CD GLU A 22 3.155 -1.138 -9.808 1.00 0.00 C ATOM 282 OE1 GLU A 22 3.280 -2.054 -10.649 1.00 0.00 O ATOM 283 OE2 GLU A 22 3.037 0.080 -10.060 1.00 0.00 O ATOM 0 H GLU A 22 1.436 -3.806 -6.011 1.00 0.00 H new ATOM 0 HA GLU A 22 1.891 -1.147 -6.264 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.186 -3.420 -7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.207 -2.346 -8.842 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.169 -0.657 -7.705 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.042 -2.122 -8.105 1.00 0.00 H new ATOM 290 N LYS A 23 -0.954 -1.827 -7.797 1.00 0.00 N ATOM 291 CA LYS A 23 -2.229 -1.257 -8.199 1.00 0.00 C ATOM 292 C LYS A 23 -2.796 -0.422 -7.049 1.00 0.00 C ATOM 293 O LYS A 23 -2.958 0.790 -7.178 1.00 0.00 O ATOM 294 CB LYS A 23 -3.176 -2.355 -8.687 1.00 0.00 C ATOM 295 CG LYS A 23 -3.269 -2.360 -10.214 1.00 0.00 C ATOM 296 CD LYS A 23 -4.546 -3.060 -10.684 1.00 0.00 C ATOM 297 CE LYS A 23 -4.224 -4.403 -11.342 1.00 0.00 C ATOM 298 NZ LYS A 23 -4.349 -4.301 -12.814 1.00 0.00 N ATOM 0 H LYS A 23 -0.801 -2.788 -8.101 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.095 -0.584 -9.046 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.824 -3.326 -8.337 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.167 -2.202 -8.259 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.254 -1.336 -10.586 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.398 -2.864 -10.633 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.212 -3.217 -9.836 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.076 -2.422 -11.391 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.213 -4.711 -11.077 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.900 -5.171 -10.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.127 -5.221 -13.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.321 -4.028 -13.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.686 -3.583 -13.170 1.00 0.00 H new ATOM 312 N LEU A 24 -3.081 -1.105 -5.950 1.00 0.00 N ATOM 313 CA LEU A 24 -3.626 -0.441 -4.777 1.00 0.00 C ATOM 314 C LEU A 24 -2.928 0.907 -4.589 1.00 0.00 C ATOM 315 O LEU A 24 -3.564 1.956 -4.674 1.00 0.00 O ATOM 316 CB LEU A 24 -3.537 -1.356 -3.554 1.00 0.00 C ATOM 317 CG LEU A 24 -4.766 -1.379 -2.643 1.00 0.00 C ATOM 318 CD1 LEU A 24 -4.801 -0.145 -1.739 1.00 0.00 C ATOM 319 CD2 LEU A 24 -6.051 -1.529 -3.459 1.00 0.00 C ATOM 0 H LEU A 24 -2.945 -2.111 -5.847 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.687 -0.234 -4.915 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.346 -2.372 -3.898 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.675 -1.053 -2.960 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.694 -2.252 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.684 -0.186 -1.102 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.906 -0.124 -1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.838 0.755 -2.353 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.909 -1.543 -2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.144 -0.690 -4.149 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.017 -2.461 -4.023 1.00 0.00 H new ATOM 331 N ALA A 25 -1.630 0.835 -4.336 1.00 0.00 N ATOM 332 CA ALA A 25 -0.838 2.037 -4.134 1.00 0.00 C ATOM 333 C ALA A 25 -1.052 2.986 -5.315 1.00 0.00 C ATOM 334 O ALA A 25 -1.415 4.146 -5.126 1.00 0.00 O ATOM 335 CB ALA A 25 0.632 1.655 -3.951 1.00 0.00 C ATOM 0 H ALA A 25 -1.106 -0.037 -4.266 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.153 2.558 -3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.226 2.556 -3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.733 1.004 -3.083 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.986 1.133 -4.840 1.00 0.00 H new ATOM 341 N ARG A 26 -0.817 2.458 -6.507 1.00 0.00 N ATOM 342 CA ARG A 26 -0.978 3.244 -7.719 1.00 0.00 C ATOM 343 C ARG A 26 -2.283 4.043 -7.663 1.00 0.00 C ATOM 344 O ARG A 26 -2.329 5.194 -8.094 1.00 0.00 O ATOM 345 CB ARG A 26 -0.989 2.349 -8.959 1.00 0.00 C ATOM 346 CG ARG A 26 0.257 2.584 -9.816 1.00 0.00 C ATOM 347 CD ARG A 26 -0.116 3.180 -11.174 1.00 0.00 C ATOM 348 NE ARG A 26 1.059 3.164 -12.074 1.00 0.00 N ATOM 349 CZ ARG A 26 1.031 3.562 -13.353 1.00 0.00 C ATOM 350 NH1 ARG A 26 -0.111 4.011 -13.890 1.00 0.00 N ATOM 351 NH2 ARG A 26 2.146 3.512 -14.095 1.00 0.00 N ATOM 0 H ARG A 26 -0.516 1.495 -6.660 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.131 3.927 -7.786 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.035 1.303 -8.656 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.883 2.550 -9.549 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.939 3.256 -9.295 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.786 1.642 -9.961 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.932 2.611 -11.618 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.473 4.202 -11.046 1.00 0.00 H new ATOM 0 HE ARG A 26 1.946 2.829 -11.697 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.959 4.050 -13.325 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.132 4.314 -14.864 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.016 3.171 -13.686 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.125 3.815 -15.069 1.00 0.00 H new ATOM 365 N PHE A 27 -3.310 3.400 -7.129 1.00 0.00 N ATOM 366 CA PHE A 27 -4.612 4.035 -7.011 1.00 0.00 C ATOM 367 C PHE A 27 -4.666 4.952 -5.787 1.00 0.00 C ATOM 368 O PHE A 27 -4.888 6.155 -5.917 1.00 0.00 O ATOM 369 CB PHE A 27 -5.642 2.917 -6.842 1.00 0.00 C ATOM 370 CG PHE A 27 -6.965 3.378 -6.227 1.00 0.00 C ATOM 371 CD1 PHE A 27 -7.735 4.291 -6.877 1.00 0.00 C ATOM 372 CD2 PHE A 27 -7.371 2.874 -5.031 1.00 0.00 C ATOM 373 CE1 PHE A 27 -8.963 4.719 -6.307 1.00 0.00 C ATOM 374 CE2 PHE A 27 -8.599 3.302 -4.461 1.00 0.00 C ATOM 375 CZ PHE A 27 -9.369 4.215 -5.110 1.00 0.00 C ATOM 0 H PHE A 27 -3.267 2.445 -6.773 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.811 4.641 -7.895 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.842 2.471 -7.816 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.215 2.135 -6.215 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.412 4.691 -7.827 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.760 2.149 -4.515 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -9.575 5.444 -6.823 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -8.921 2.902 -3.511 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.303 4.540 -4.676 1.00 0.00 H new ATOM 385 N ILE A 28 -4.458 4.348 -4.626 1.00 0.00 N ATOM 386 CA ILE A 28 -4.481 5.095 -3.380 1.00 0.00 C ATOM 387 C ILE A 28 -3.559 6.310 -3.502 1.00 0.00 C ATOM 388 O ILE A 28 -3.717 7.289 -2.774 1.00 0.00 O ATOM 389 CB ILE A 28 -4.140 4.181 -2.201 1.00 0.00 C ATOM 390 CG1 ILE A 28 -5.335 3.303 -1.825 1.00 0.00 C ATOM 391 CG2 ILE A 28 -3.626 4.991 -1.009 1.00 0.00 C ATOM 392 CD1 ILE A 28 -5.018 2.440 -0.602 1.00 0.00 C ATOM 0 H ILE A 28 -4.273 3.350 -4.522 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.484 5.473 -3.181 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.334 3.514 -2.508 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.201 3.931 -1.617 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.600 2.664 -2.667 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.391 4.317 -0.185 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.728 5.536 -1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.392 5.698 -0.692 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.884 1.826 -0.356 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.167 1.796 -0.822 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.777 3.083 0.244 1.00 0.00 H new ATOM 404 N ALA A 29 -2.617 6.208 -4.428 1.00 0.00 N ATOM 405 CA ALA A 29 -1.670 7.286 -4.655 1.00 0.00 C ATOM 406 C ALA A 29 -2.362 8.414 -5.423 1.00 0.00 C ATOM 407 O ALA A 29 -2.066 9.588 -5.210 1.00 0.00 O ATOM 408 CB ALA A 29 -0.445 6.743 -5.394 1.00 0.00 C ATOM 0 H ALA A 29 -2.489 5.395 -5.030 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.323 7.697 -3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.265 7.552 -5.564 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.027 5.966 -4.793 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.754 6.324 -6.352 1.00 0.00 H new ATOM 414 N ASP A 30 -3.272 8.017 -6.301 1.00 0.00 N ATOM 415 CA ASP A 30 -4.008 8.979 -7.103 1.00 0.00 C ATOM 416 C ASP A 30 -4.979 9.748 -6.204 1.00 0.00 C ATOM 417 O ASP A 30 -5.584 10.729 -6.634 1.00 0.00 O ATOM 418 CB ASP A 30 -4.825 8.280 -8.191 1.00 0.00 C ATOM 419 CG ASP A 30 -4.158 8.226 -9.566 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.968 7.845 -9.606 1.00 0.00 O ATOM 421 OD2 ASP A 30 -4.852 8.568 -10.548 1.00 0.00 O ATOM 0 H ASP A 30 -3.516 7.042 -6.474 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.287 9.651 -7.569 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.037 7.261 -7.867 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.783 8.790 -8.289 1.00 0.00 H new ATOM 426 N GLY A 31 -5.097 9.274 -4.972 1.00 0.00 N ATOM 427 CA GLY A 31 -5.984 9.904 -4.009 1.00 0.00 C ATOM 428 C GLY A 31 -5.188 10.577 -2.889 1.00 0.00 C ATOM 429 O GLY A 31 -4.373 11.461 -3.147 1.00 0.00 O ATOM 0 H GLY A 31 -4.593 8.461 -4.619 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.607 10.643 -4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.655 9.157 -3.585 1.00 0.00 H new ATOM 433 N GLY A 32 -5.451 10.131 -1.670 1.00 0.00 N ATOM 434 CA GLY A 32 -4.769 10.679 -0.509 1.00 0.00 C ATOM 435 C GLY A 32 -5.234 9.990 0.776 1.00 0.00 C ATOM 436 O GLY A 32 -5.383 8.770 0.811 1.00 0.00 O ATOM 0 H GLY A 32 -6.127 9.396 -1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.692 10.555 -0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.961 11.750 -0.442 1.00 0.00 H new ATOM 440 N PRO A 33 -5.457 10.824 1.827 1.00 0.00 N ATOM 441 CA PRO A 33 -5.902 10.309 3.110 1.00 0.00 C ATOM 442 C PRO A 33 -7.381 9.920 3.061 1.00 0.00 C ATOM 443 O PRO A 33 -7.930 9.430 4.047 1.00 0.00 O ATOM 444 CB PRO A 33 -5.613 11.423 4.103 1.00 0.00 C ATOM 445 CG PRO A 33 -5.450 12.687 3.275 1.00 0.00 C ATOM 446 CD PRO A 33 -5.291 12.275 1.821 1.00 0.00 C ATOM 0 HA PRO A 33 -5.385 9.393 3.398 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.427 11.528 4.820 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.710 11.212 4.675 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.317 13.336 3.395 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.580 13.252 3.609 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.037 12.756 1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -4.313 12.560 1.433 1.00 0.00 H new ATOM 454 N GLU A 34 -7.983 10.152 1.905 1.00 0.00 N ATOM 455 CA GLU A 34 -9.388 9.832 1.715 1.00 0.00 C ATOM 456 C GLU A 34 -9.535 8.451 1.072 1.00 0.00 C ATOM 457 O GLU A 34 -10.312 7.623 1.544 1.00 0.00 O ATOM 458 CB GLU A 34 -10.086 10.904 0.876 1.00 0.00 C ATOM 459 CG GLU A 34 -11.607 10.785 0.990 1.00 0.00 C ATOM 460 CD GLU A 34 -12.291 12.096 0.595 1.00 0.00 C ATOM 461 OE1 GLU A 34 -11.767 13.154 1.004 1.00 0.00 O ATOM 462 OE2 GLU A 34 -13.321 12.009 -0.106 1.00 0.00 O ATOM 0 H GLU A 34 -7.524 10.558 1.090 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.871 9.810 2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.769 11.893 1.207 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.787 10.806 -0.168 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -11.961 9.978 0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -11.879 10.522 2.012 1.00 0.00 H new ATOM 469 N VAL A 35 -8.777 8.246 0.005 1.00 0.00 N ATOM 470 CA VAL A 35 -8.813 6.980 -0.707 1.00 0.00 C ATOM 471 C VAL A 35 -8.361 5.859 0.231 1.00 0.00 C ATOM 472 O VAL A 35 -8.959 4.784 0.254 1.00 0.00 O ATOM 473 CB VAL A 35 -7.970 7.071 -1.980 1.00 0.00 C ATOM 474 CG1 VAL A 35 -6.478 6.953 -1.659 1.00 0.00 C ATOM 475 CG2 VAL A 35 -8.397 6.012 -2.998 1.00 0.00 C ATOM 0 H VAL A 35 -8.134 8.936 -0.384 1.00 0.00 H new ATOM 0 HA VAL A 35 -9.830 6.749 -1.023 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.141 8.051 -2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.901 7.021 -2.581 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.185 7.760 -0.988 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.284 5.994 -1.179 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.782 6.099 -3.893 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.270 5.020 -2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.444 6.162 -3.261 1.00 0.00 H new ATOM 485 N GLU A 36 -7.309 6.148 0.982 1.00 0.00 N ATOM 486 CA GLU A 36 -6.769 5.178 1.920 1.00 0.00 C ATOM 487 C GLU A 36 -7.801 4.855 3.002 1.00 0.00 C ATOM 488 O GLU A 36 -7.651 3.880 3.737 1.00 0.00 O ATOM 489 CB GLU A 36 -5.464 5.681 2.540 1.00 0.00 C ATOM 490 CG GLU A 36 -5.737 6.496 3.805 1.00 0.00 C ATOM 491 CD GLU A 36 -4.496 7.286 4.226 1.00 0.00 C ATOM 492 OE1 GLU A 36 -3.876 7.891 3.325 1.00 0.00 O ATOM 493 OE2 GLU A 36 -4.196 7.268 5.440 1.00 0.00 O ATOM 0 H GLU A 36 -6.816 7.040 0.960 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.544 4.262 1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.821 4.834 2.780 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.926 6.294 1.817 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.566 7.181 3.629 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.040 5.830 4.613 1.00 0.00 H new ATOM 500 N THR A 37 -8.826 5.692 3.066 1.00 0.00 N ATOM 501 CA THR A 37 -9.883 5.508 4.046 1.00 0.00 C ATOM 502 C THR A 37 -11.028 4.688 3.448 1.00 0.00 C ATOM 503 O THR A 37 -11.458 3.695 4.034 1.00 0.00 O ATOM 504 CB THR A 37 -10.317 6.890 4.539 1.00 0.00 C ATOM 505 OG1 THR A 37 -9.181 7.380 5.244 1.00 0.00 O ATOM 506 CG2 THR A 37 -11.413 6.814 5.604 1.00 0.00 C ATOM 0 H THR A 37 -8.947 6.500 2.455 1.00 0.00 H new ATOM 0 HA THR A 37 -9.531 4.937 4.905 1.00 0.00 H new ATOM 0 HB THR A 37 -10.672 7.481 3.695 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.867 8.208 4.824 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.684 7.821 5.919 1.00 0.00 H new ATOM 0 HG22 THR A 37 -12.289 6.315 5.190 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.047 6.251 6.463 1.00 0.00 H new ATOM 514 N ILE A 38 -11.490 5.134 2.289 1.00 0.00 N ATOM 515 CA ILE A 38 -12.577 4.454 1.606 1.00 0.00 C ATOM 516 C ILE A 38 -12.055 3.152 0.994 1.00 0.00 C ATOM 517 O ILE A 38 -12.668 2.098 1.152 1.00 0.00 O ATOM 518 CB ILE A 38 -13.239 5.388 0.590 1.00 0.00 C ATOM 519 CG1 ILE A 38 -13.948 6.547 1.293 1.00 0.00 C ATOM 520 CG2 ILE A 38 -14.181 4.614 -0.334 1.00 0.00 C ATOM 521 CD1 ILE A 38 -13.080 7.807 1.285 1.00 0.00 C ATOM 0 H ILE A 38 -11.131 5.958 1.806 1.00 0.00 H new ATOM 0 HA ILE A 38 -13.360 4.183 2.314 1.00 0.00 H new ATOM 0 HB ILE A 38 -12.459 5.820 -0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -14.897 6.752 0.797 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -14.179 6.267 2.321 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -14.638 5.301 -1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -13.617 3.854 -0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -14.960 4.135 0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -13.608 8.616 1.791 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.142 7.606 1.803 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -12.871 8.098 0.256 1.00 0.00 H new ATOM 533 N ALA A 39 -10.926 3.269 0.310 1.00 0.00 N ATOM 534 CA ALA A 39 -10.315 2.114 -0.326 1.00 0.00 C ATOM 535 C ALA A 39 -10.081 1.024 0.722 1.00 0.00 C ATOM 536 O ALA A 39 -10.251 -0.161 0.439 1.00 0.00 O ATOM 537 CB ALA A 39 -9.020 2.540 -1.022 1.00 0.00 C ATOM 0 H ALA A 39 -10.419 4.145 0.182 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.976 1.702 -1.089 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.561 1.674 -1.499 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.244 3.294 -1.777 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.331 2.956 -0.286 1.00 0.00 H new ATOM 543 N LEU A 40 -9.695 1.464 1.911 1.00 0.00 N ATOM 544 CA LEU A 40 -9.437 0.541 3.003 1.00 0.00 C ATOM 545 C LEU A 40 -10.768 0.038 3.566 1.00 0.00 C ATOM 546 O LEU A 40 -10.983 -1.168 3.679 1.00 0.00 O ATOM 547 CB LEU A 40 -8.532 1.191 4.051 1.00 0.00 C ATOM 548 CG LEU A 40 -7.059 1.338 3.667 1.00 0.00 C ATOM 549 CD1 LEU A 40 -6.256 1.972 4.805 1.00 0.00 C ATOM 550 CD2 LEU A 40 -6.470 -0.004 3.228 1.00 0.00 C ATOM 0 H LEU A 40 -9.555 2.448 2.142 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.893 -0.332 2.643 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.928 2.180 4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.591 0.604 4.967 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.995 2.012 2.813 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.212 2.065 4.506 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.659 2.960 5.028 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.324 1.343 5.693 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.422 0.129 2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.548 -0.720 4.046 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.020 -0.378 2.365 1.00 0.00 H new ATOM 562 N GLN A 41 -11.628 0.988 3.904 1.00 0.00 N ATOM 563 CA GLN A 41 -12.932 0.657 4.452 1.00 0.00 C ATOM 564 C GLN A 41 -13.564 -0.490 3.662 1.00 0.00 C ATOM 565 O GLN A 41 -14.210 -1.364 4.238 1.00 0.00 O ATOM 566 CB GLN A 41 -13.847 1.883 4.468 1.00 0.00 C ATOM 567 CG GLN A 41 -14.103 2.358 5.899 1.00 0.00 C ATOM 568 CD GLN A 41 -14.893 3.669 5.909 1.00 0.00 C ATOM 569 OE1 GLN A 41 -16.006 3.756 5.417 1.00 0.00 O ATOM 570 NE2 GLN A 41 -14.257 4.679 6.496 1.00 0.00 N ATOM 0 H GLN A 41 -11.447 1.987 3.809 1.00 0.00 H new ATOM 0 HA GLN A 41 -12.799 0.331 5.484 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -13.393 2.688 3.890 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.794 1.640 3.987 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -14.654 1.593 6.447 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.153 2.498 6.415 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -13.326 4.537 6.888 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -14.700 5.596 6.555 1.00 0.00 H new ATOM 579 N ASN A 42 -13.358 -0.449 2.354 1.00 0.00 N ATOM 580 CA ASN A 42 -13.900 -1.474 1.478 1.00 0.00 C ATOM 581 C ASN A 42 -12.992 -2.705 1.518 1.00 0.00 C ATOM 582 O ASN A 42 -13.450 -3.809 1.806 1.00 0.00 O ATOM 583 CB ASN A 42 -13.967 -0.983 0.030 1.00 0.00 C ATOM 584 CG ASN A 42 -15.417 -0.857 -0.439 1.00 0.00 C ATOM 585 OD1 ASN A 42 -15.897 -1.615 -1.266 1.00 0.00 O ATOM 586 ND2 ASN A 42 -16.086 0.141 0.132 1.00 0.00 N ATOM 0 H ASN A 42 -12.823 0.278 1.879 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.905 -1.716 1.824 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.469 -0.017 -0.054 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.430 -1.676 -0.618 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -17.061 0.309 -0.115 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -15.624 0.739 0.817 1.00 0.00 H new ATOM 593 N ASN A 43 -11.721 -2.473 1.224 1.00 0.00 N ATOM 594 CA ASN A 43 -10.745 -3.550 1.223 1.00 0.00 C ATOM 595 C ASN A 43 -10.968 -4.436 2.450 1.00 0.00 C ATOM 596 O ASN A 43 -10.849 -5.657 2.368 1.00 0.00 O ATOM 597 CB ASN A 43 -9.319 -3.000 1.289 1.00 0.00 C ATOM 598 CG ASN A 43 -8.857 -2.504 -0.083 1.00 0.00 C ATOM 599 OD1 ASN A 43 -8.057 -1.444 -0.033 1.00 0.00 O flip ATOM 600 ND2 ASN A 43 -9.206 -3.049 -1.117 1.00 0.00 N flip ATOM 0 H ASN A 43 -11.345 -1.556 0.985 1.00 0.00 H new ATOM 0 HA ASN A 43 -10.870 -4.118 0.301 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.274 -2.183 2.009 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.642 -3.777 1.645 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.823 -3.861 -1.083 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.881 -2.693 -2.016 1.00 0.00 H new ATOM 607 N ARG A 44 -11.287 -3.786 3.560 1.00 0.00 N ATOM 608 CA ARG A 44 -11.528 -4.499 4.802 1.00 0.00 C ATOM 609 C ARG A 44 -12.332 -5.773 4.535 1.00 0.00 C ATOM 610 O ARG A 44 -11.874 -6.875 4.836 1.00 0.00 O ATOM 611 CB ARG A 44 -12.288 -3.625 5.801 1.00 0.00 C ATOM 612 CG ARG A 44 -11.409 -2.478 6.305 1.00 0.00 C ATOM 613 CD ARG A 44 -10.938 -2.737 7.738 1.00 0.00 C ATOM 614 NE ARG A 44 -10.847 -1.459 8.479 1.00 0.00 N ATOM 615 CZ ARG A 44 -11.906 -0.720 8.835 1.00 0.00 C ATOM 616 NH1 ARG A 44 -13.143 -1.127 8.520 1.00 0.00 N ATOM 617 NH2 ARG A 44 -11.728 0.426 9.507 1.00 0.00 N ATOM 0 H ARG A 44 -11.384 -2.773 3.624 1.00 0.00 H new ATOM 0 HA ARG A 44 -10.559 -4.759 5.228 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -13.184 -3.221 5.329 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -12.618 -4.232 6.644 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -10.546 -2.362 5.650 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -11.967 -1.543 6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -11.632 -3.410 8.242 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -9.966 -3.230 7.727 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.920 -1.120 8.735 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -13.278 -1.999 8.009 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -13.949 -0.564 8.791 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.786 0.735 9.747 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -12.534 0.989 9.778 1.00 0.00 H new ATOM 631 N GLU A 45 -13.517 -5.581 3.975 1.00 0.00 N ATOM 632 CA GLU A 45 -14.389 -6.701 3.664 1.00 0.00 C ATOM 633 C GLU A 45 -13.622 -7.770 2.883 1.00 0.00 C ATOM 634 O GLU A 45 -13.699 -8.954 3.207 1.00 0.00 O ATOM 635 CB GLU A 45 -15.623 -6.236 2.889 1.00 0.00 C ATOM 636 CG GLU A 45 -16.731 -5.783 3.842 1.00 0.00 C ATOM 637 CD GLU A 45 -18.105 -5.896 3.180 1.00 0.00 C ATOM 638 OE1 GLU A 45 -18.267 -6.831 2.365 1.00 0.00 O ATOM 639 OE2 GLU A 45 -18.963 -5.046 3.502 1.00 0.00 O ATOM 0 H GLU A 45 -13.894 -4.666 3.728 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.733 -7.140 4.601 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -15.352 -5.415 2.225 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.989 -7.048 2.260 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -16.708 -6.391 4.747 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -16.554 -4.751 4.147 1.00 0.00 H new ATOM 646 N ASN A 46 -12.900 -7.314 1.871 1.00 0.00 N ATOM 647 CA ASN A 46 -12.119 -8.217 1.042 1.00 0.00 C ATOM 648 C ASN A 46 -10.994 -8.827 1.879 1.00 0.00 C ATOM 649 O ASN A 46 -10.263 -8.110 2.561 1.00 0.00 O ATOM 650 CB ASN A 46 -11.484 -7.473 -0.135 1.00 0.00 C ATOM 651 CG ASN A 46 -12.545 -7.042 -1.149 1.00 0.00 C ATOM 652 OD1 ASN A 46 -13.412 -6.230 -0.872 1.00 0.00 O ATOM 653 ND2 ASN A 46 -12.429 -7.630 -2.336 1.00 0.00 N ATOM 0 H ASN A 46 -12.839 -6.331 1.606 1.00 0.00 H new ATOM 0 HA ASN A 46 -12.788 -8.989 0.662 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.948 -6.597 0.231 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.750 -8.115 -0.622 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -13.090 -7.410 -3.081 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.679 -8.301 -2.501 1.00 0.00 H new ATOM 660 N GLN A 47 -10.889 -10.146 1.800 1.00 0.00 N ATOM 661 CA GLN A 47 -9.865 -10.860 2.543 1.00 0.00 C ATOM 662 C GLN A 47 -8.550 -10.868 1.760 1.00 0.00 C ATOM 663 O GLN A 47 -7.472 -10.796 2.349 1.00 0.00 O ATOM 664 CB GLN A 47 -10.317 -12.285 2.868 1.00 0.00 C ATOM 665 CG GLN A 47 -10.360 -12.515 4.380 1.00 0.00 C ATOM 666 CD GLN A 47 -10.395 -14.009 4.707 1.00 0.00 C ATOM 667 OE1 GLN A 47 -10.683 -14.848 3.869 1.00 0.00 O ATOM 668 NE2 GLN A 47 -10.085 -14.294 5.969 1.00 0.00 N ATOM 0 H GLN A 47 -11.496 -10.738 1.233 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.701 -10.341 3.487 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -11.304 -12.464 2.441 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.636 -13.000 2.407 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.487 -12.058 4.846 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.239 -12.026 4.801 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.853 -13.543 6.619 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.079 -15.263 6.286 1.00 0.00 H new ATOM 677 N ALA A 48 -8.682 -10.956 0.445 1.00 0.00 N ATOM 678 CA ALA A 48 -7.518 -10.974 -0.424 1.00 0.00 C ATOM 679 C ALA A 48 -6.550 -9.868 0.003 1.00 0.00 C ATOM 680 O ALA A 48 -5.383 -10.134 0.285 1.00 0.00 O ATOM 681 CB ALA A 48 -7.965 -10.827 -1.880 1.00 0.00 C ATOM 0 H ALA A 48 -9.577 -11.016 -0.040 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.991 -11.924 -0.339 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.092 -10.840 -2.532 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.627 -11.652 -2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.496 -9.883 -2.004 1.00 0.00 H new ATOM 687 N PHE A 49 -7.072 -8.651 0.038 1.00 0.00 N ATOM 688 CA PHE A 49 -6.269 -7.503 0.426 1.00 0.00 C ATOM 689 C PHE A 49 -5.887 -7.577 1.906 1.00 0.00 C ATOM 690 O PHE A 49 -6.356 -6.774 2.712 1.00 0.00 O ATOM 691 CB PHE A 49 -7.127 -6.258 0.193 1.00 0.00 C ATOM 692 CG PHE A 49 -7.302 -5.889 -1.281 1.00 0.00 C ATOM 693 CD1 PHE A 49 -6.259 -5.363 -1.979 1.00 0.00 C ATOM 694 CD2 PHE A 49 -8.500 -6.086 -1.894 1.00 0.00 C ATOM 695 CE1 PHE A 49 -6.422 -5.021 -3.347 1.00 0.00 C ATOM 696 CE2 PHE A 49 -8.662 -5.744 -3.262 1.00 0.00 C ATOM 697 CZ PHE A 49 -7.620 -5.218 -3.960 1.00 0.00 C ATOM 0 H PHE A 49 -8.041 -8.434 -0.196 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.349 -7.477 -0.158 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.110 -6.419 0.636 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.676 -5.415 0.717 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -5.308 -5.206 -1.492 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -9.328 -6.503 -1.340 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.594 -4.604 -3.901 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -9.613 -5.902 -3.749 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.744 -4.957 -5.001 1.00 0.00 H new ATOM 707 N SER A 50 -5.040 -8.546 2.218 1.00 0.00 N ATOM 708 CA SER A 50 -4.590 -8.735 3.587 1.00 0.00 C ATOM 709 C SER A 50 -3.266 -8.001 3.808 1.00 0.00 C ATOM 710 O SER A 50 -2.864 -7.768 4.947 1.00 0.00 O ATOM 711 CB SER A 50 -4.435 -10.221 3.916 1.00 0.00 C ATOM 712 OG SER A 50 -3.718 -10.920 2.902 1.00 0.00 O ATOM 0 H SER A 50 -4.653 -9.209 1.546 1.00 0.00 H new ATOM 0 HA SER A 50 -5.344 -8.320 4.256 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.915 -10.329 4.868 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.421 -10.670 4.038 1.00 0.00 H new ATOM 0 HG SER A 50 -3.639 -11.865 3.150 1.00 0.00 H new ATOM 718 N PHE A 51 -2.624 -7.658 2.701 1.00 0.00 N ATOM 719 CA PHE A 51 -1.354 -6.956 2.759 1.00 0.00 C ATOM 720 C PHE A 51 -1.558 -5.480 3.107 1.00 0.00 C ATOM 721 O PHE A 51 -0.592 -4.733 3.254 1.00 0.00 O ATOM 722 CB PHE A 51 -0.722 -7.057 1.370 1.00 0.00 C ATOM 723 CG PHE A 51 -1.397 -6.180 0.314 1.00 0.00 C ATOM 724 CD1 PHE A 51 -1.083 -4.859 0.225 1.00 0.00 C ATOM 725 CD2 PHE A 51 -2.310 -6.720 -0.537 1.00 0.00 C ATOM 726 CE1 PHE A 51 -1.710 -4.045 -0.755 1.00 0.00 C ATOM 727 CE2 PHE A 51 -2.936 -5.906 -1.517 1.00 0.00 C ATOM 728 CZ PHE A 51 -2.623 -4.585 -1.605 1.00 0.00 C ATOM 0 H PHE A 51 -2.960 -7.854 1.758 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.720 -7.399 3.527 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.330 -6.779 1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -0.757 -8.096 1.041 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -0.357 -4.430 0.900 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.559 -7.769 -0.467 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -1.461 -2.996 -0.825 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.661 -6.335 -2.193 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.100 -3.965 -2.350 1.00 0.00 H new ATOM 738 N LEU A 52 -2.823 -5.103 3.228 1.00 0.00 N ATOM 739 CA LEU A 52 -3.167 -3.730 3.555 1.00 0.00 C ATOM 740 C LEU A 52 -3.243 -3.576 5.076 1.00 0.00 C ATOM 741 O LEU A 52 -3.099 -2.473 5.600 1.00 0.00 O ATOM 742 CB LEU A 52 -4.447 -3.311 2.830 1.00 0.00 C ATOM 743 CG LEU A 52 -4.342 -3.170 1.310 1.00 0.00 C ATOM 744 CD1 LEU A 52 -5.673 -2.715 0.709 1.00 0.00 C ATOM 745 CD2 LEU A 52 -3.190 -2.240 0.924 1.00 0.00 C ATOM 0 H LEU A 52 -3.622 -5.725 3.105 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.392 -3.049 3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.224 -4.042 3.054 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.778 -2.358 3.241 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.118 -4.151 0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.571 -2.623 -0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.446 -3.448 0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -5.952 -1.749 1.131 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.137 -2.157 -0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.359 -1.253 1.356 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.252 -2.646 1.303 1.00 0.00 H new ATOM 757 N TYR A 53 -3.468 -4.699 5.742 1.00 0.00 N ATOM 758 CA TYR A 53 -3.564 -4.704 7.191 1.00 0.00 C ATOM 759 C TYR A 53 -2.248 -5.155 7.827 1.00 0.00 C ATOM 760 O TYR A 53 -1.674 -4.441 8.648 1.00 0.00 O ATOM 761 CB TYR A 53 -4.658 -5.715 7.538 1.00 0.00 C ATOM 762 CG TYR A 53 -5.829 -5.728 6.554 1.00 0.00 C ATOM 763 CD1 TYR A 53 -6.318 -4.540 6.048 1.00 0.00 C ATOM 764 CD2 TYR A 53 -6.397 -6.926 6.172 1.00 0.00 C ATOM 765 CE1 TYR A 53 -7.420 -4.552 5.121 1.00 0.00 C ATOM 766 CE2 TYR A 53 -7.500 -6.938 5.246 1.00 0.00 C ATOM 767 CZ TYR A 53 -7.957 -5.750 4.766 1.00 0.00 C ATOM 768 OH TYR A 53 -8.998 -5.761 3.891 1.00 0.00 O ATOM 0 H TYR A 53 -3.587 -5.612 5.304 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.786 -3.704 7.564 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.218 -6.712 7.576 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -5.038 -5.495 8.536 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -5.874 -3.602 6.347 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.014 -7.855 6.568 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -7.811 -3.630 4.717 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.954 -7.869 4.940 1.00 0.00 H new ATOM 0 HH TYR A 53 -9.201 -6.685 3.635 1.00 0.00 H new ATOM 778 N ASP A 54 -1.809 -6.338 7.425 1.00 0.00 N ATOM 779 CA ASP A 54 -0.571 -6.894 7.945 1.00 0.00 C ATOM 780 C ASP A 54 0.574 -5.914 7.679 1.00 0.00 C ATOM 781 O ASP A 54 0.974 -5.718 6.533 1.00 0.00 O ATOM 782 CB ASP A 54 -0.229 -8.217 7.258 1.00 0.00 C ATOM 783 CG ASP A 54 -1.349 -9.260 7.270 1.00 0.00 C ATOM 784 OD1 ASP A 54 -1.679 -9.725 8.382 1.00 0.00 O ATOM 785 OD2 ASP A 54 -1.850 -9.568 6.167 1.00 0.00 O ATOM 0 H ASP A 54 -2.289 -6.928 6.745 1.00 0.00 H new ATOM 0 HA ASP A 54 -0.702 -7.066 9.013 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.045 -8.012 6.223 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.650 -8.644 7.742 1.00 0.00 H new ATOM 790 N PRO A 55 1.082 -5.309 8.786 1.00 0.00 N ATOM 791 CA PRO A 55 2.172 -4.355 8.684 1.00 0.00 C ATOM 792 C PRO A 55 3.501 -5.066 8.421 1.00 0.00 C ATOM 793 O PRO A 55 4.300 -4.615 7.602 1.00 0.00 O ATOM 794 CB PRO A 55 2.155 -3.595 10.000 1.00 0.00 C ATOM 795 CG PRO A 55 1.363 -4.458 10.969 1.00 0.00 C ATOM 796 CD PRO A 55 0.632 -5.517 10.160 1.00 0.00 C ATOM 0 HA PRO A 55 2.055 -3.671 7.843 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.168 -3.425 10.366 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.691 -2.616 9.880 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.028 -4.924 11.696 1.00 0.00 H new ATOM 0 HG3 PRO A 55 0.654 -3.849 11.530 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.876 -6.520 10.509 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.449 -5.404 10.244 1.00 0.00 H new ATOM 804 N ASN A 56 3.696 -6.167 9.132 1.00 0.00 N ATOM 805 CA ASN A 56 4.914 -6.946 8.986 1.00 0.00 C ATOM 806 C ASN A 56 4.718 -7.991 7.886 1.00 0.00 C ATOM 807 O ASN A 56 5.072 -9.156 8.061 1.00 0.00 O ATOM 808 CB ASN A 56 5.255 -7.683 10.283 1.00 0.00 C ATOM 809 CG ASN A 56 6.735 -8.071 10.320 1.00 0.00 C ATOM 810 OD1 ASN A 56 7.623 -7.235 10.316 1.00 0.00 O ATOM 811 ND2 ASN A 56 6.949 -9.383 10.357 1.00 0.00 N ATOM 0 H ASN A 56 3.031 -6.538 9.811 1.00 0.00 H new ATOM 0 HA ASN A 56 5.724 -6.261 8.736 1.00 0.00 H new ATOM 0 HB2 ASN A 56 5.020 -7.049 11.138 1.00 0.00 H new ATOM 0 HB3 ASN A 56 4.638 -8.578 10.370 1.00 0.00 H new ATOM 0 HD21 ASN A 56 7.903 -9.744 10.384 1.00 0.00 H new ATOM 0 HD22 ASN A 56 6.159 -10.029 10.358 1.00 0.00 H new ATOM 818 N SER A 57 4.155 -7.536 6.776 1.00 0.00 N ATOM 819 CA SER A 57 3.907 -8.417 5.647 1.00 0.00 C ATOM 820 C SER A 57 4.792 -8.014 4.466 1.00 0.00 C ATOM 821 O SER A 57 5.264 -6.880 4.397 1.00 0.00 O ATOM 822 CB SER A 57 2.433 -8.389 5.240 1.00 0.00 C ATOM 823 OG SER A 57 1.734 -9.548 5.687 1.00 0.00 O ATOM 0 H SER A 57 3.864 -6.569 6.634 1.00 0.00 H new ATOM 0 HA SER A 57 4.153 -9.436 5.947 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.960 -7.498 5.653 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.358 -8.316 4.155 1.00 0.00 H new ATOM 0 HG SER A 57 1.004 -9.750 5.065 1.00 0.00 H new ATOM 829 N GLN A 58 4.989 -8.965 3.565 1.00 0.00 N ATOM 830 CA GLN A 58 5.809 -8.724 2.389 1.00 0.00 C ATOM 831 C GLN A 58 5.060 -7.836 1.393 1.00 0.00 C ATOM 832 O GLN A 58 5.678 -7.092 0.633 1.00 0.00 O ATOM 833 CB GLN A 58 6.234 -10.041 1.738 1.00 0.00 C ATOM 834 CG GLN A 58 7.594 -10.501 2.267 1.00 0.00 C ATOM 835 CD GLN A 58 7.864 -11.960 1.892 1.00 0.00 C ATOM 836 OE1 GLN A 58 6.996 -12.678 1.424 1.00 0.00 O ATOM 837 NE2 GLN A 58 9.113 -12.356 2.124 1.00 0.00 N ATOM 0 H GLN A 58 4.595 -9.904 3.625 1.00 0.00 H new ATOM 0 HA GLN A 58 6.714 -8.203 2.701 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.485 -10.807 1.937 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.284 -9.917 0.656 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.380 -9.866 1.860 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.623 -10.389 3.351 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.790 -11.703 2.518 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.393 -13.313 1.908 1.00 0.00 H new ATOM 846 N GLY A 59 3.740 -7.945 1.429 1.00 0.00 N ATOM 847 CA GLY A 59 2.900 -7.161 0.539 1.00 0.00 C ATOM 848 C GLY A 59 2.817 -5.706 1.004 1.00 0.00 C ATOM 849 O GLY A 59 3.029 -4.785 0.216 1.00 0.00 O ATOM 0 H GLY A 59 3.232 -8.564 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.301 -7.201 -0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.900 -7.593 0.503 1.00 0.00 H new ATOM 853 N TYR A 60 2.507 -5.543 2.282 1.00 0.00 N ATOM 854 CA TYR A 60 2.393 -4.216 2.862 1.00 0.00 C ATOM 855 C TYR A 60 3.703 -3.440 2.717 1.00 0.00 C ATOM 856 O TYR A 60 3.696 -2.262 2.363 1.00 0.00 O ATOM 857 CB TYR A 60 2.101 -4.428 4.348 1.00 0.00 C ATOM 858 CG TYR A 60 1.859 -3.133 5.126 1.00 0.00 C ATOM 859 CD1 TYR A 60 0.591 -2.593 5.191 1.00 0.00 C ATOM 860 CD2 TYR A 60 2.909 -2.505 5.764 1.00 0.00 C ATOM 861 CE1 TYR A 60 0.363 -1.375 5.923 1.00 0.00 C ATOM 862 CE2 TYR A 60 2.682 -1.286 6.496 1.00 0.00 C ATOM 863 CZ TYR A 60 1.420 -0.781 6.539 1.00 0.00 C ATOM 864 OH TYR A 60 1.205 0.370 7.231 1.00 0.00 O ATOM 0 H TYR A 60 2.331 -6.309 2.932 1.00 0.00 H new ATOM 0 HA TYR A 60 1.612 -3.644 2.361 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.225 -5.069 4.448 1.00 0.00 H new ATOM 0 HB3 TYR A 60 2.938 -4.960 4.800 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -0.231 -3.085 4.692 1.00 0.00 H new ATOM 0 HD2 TYR A 60 3.901 -2.928 5.714 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.625 -0.943 5.982 1.00 0.00 H new ATOM 0 HE2 TYR A 60 3.495 -0.784 6.999 1.00 0.00 H new ATOM 0 HH TYR A 60 2.049 0.681 7.619 1.00 0.00 H new ATOM 874 N ARG A 61 4.797 -4.131 3.000 1.00 0.00 N ATOM 875 CA ARG A 61 6.113 -3.522 2.906 1.00 0.00 C ATOM 876 C ARG A 61 6.356 -2.998 1.489 1.00 0.00 C ATOM 877 O ARG A 61 6.623 -1.812 1.299 1.00 0.00 O ATOM 878 CB ARG A 61 7.211 -4.524 3.266 1.00 0.00 C ATOM 879 CG ARG A 61 7.310 -4.708 4.782 1.00 0.00 C ATOM 880 CD ARG A 61 8.046 -6.003 5.130 1.00 0.00 C ATOM 881 NE ARG A 61 8.368 -6.030 6.575 1.00 0.00 N ATOM 882 CZ ARG A 61 9.086 -6.994 7.167 1.00 0.00 C ATOM 883 NH1 ARG A 61 9.560 -8.017 6.443 1.00 0.00 N ATOM 884 NH2 ARG A 61 9.329 -6.936 8.484 1.00 0.00 N ATOM 0 H ARG A 61 4.799 -5.107 3.295 1.00 0.00 H new ATOM 0 HA ARG A 61 6.146 -2.694 3.614 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.002 -5.483 2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 61 8.167 -4.177 2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 61 7.833 -3.859 5.222 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.310 -4.726 5.216 1.00 0.00 H new ATOM 0 HD2 ARG A 61 7.428 -6.863 4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.962 -6.079 4.544 1.00 0.00 H new ATOM 0 HE ARG A 61 8.021 -5.267 7.156 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.374 -8.062 5.441 1.00 0.00 H new ATOM 0 HH12 ARG A 61 10.107 -8.751 6.894 1.00 0.00 H new ATOM 0 HH21 ARG A 61 8.967 -6.158 9.036 1.00 0.00 H new ATOM 0 HH22 ARG A 61 9.876 -7.670 8.935 1.00 0.00 H new ATOM 898 N TYR A 62 6.254 -3.907 0.531 1.00 0.00 N ATOM 899 CA TYR A 62 6.458 -3.551 -0.863 1.00 0.00 C ATOM 900 C TYR A 62 5.390 -2.565 -1.340 1.00 0.00 C ATOM 901 O TYR A 62 5.648 -1.740 -2.215 1.00 0.00 O ATOM 902 CB TYR A 62 6.323 -4.853 -1.655 1.00 0.00 C ATOM 903 CG TYR A 62 5.931 -4.652 -3.120 1.00 0.00 C ATOM 904 CD1 TYR A 62 4.639 -4.291 -3.446 1.00 0.00 C ATOM 905 CD2 TYR A 62 6.869 -4.832 -4.116 1.00 0.00 C ATOM 906 CE1 TYR A 62 4.270 -4.103 -4.824 1.00 0.00 C ATOM 907 CE2 TYR A 62 6.500 -4.643 -5.495 1.00 0.00 C ATOM 908 CZ TYR A 62 5.218 -4.288 -5.781 1.00 0.00 C ATOM 909 OH TYR A 62 4.870 -4.109 -7.084 1.00 0.00 O ATOM 0 H TYR A 62 6.033 -4.890 0.692 1.00 0.00 H new ATOM 0 HA TYR A 62 7.430 -3.077 -0.999 1.00 0.00 H new ATOM 0 HB2 TYR A 62 7.270 -5.391 -1.613 1.00 0.00 H new ATOM 0 HB3 TYR A 62 5.576 -5.484 -1.173 1.00 0.00 H new ATOM 0 HD1 TYR A 62 3.905 -4.150 -2.666 1.00 0.00 H new ATOM 0 HD2 TYR A 62 7.880 -5.115 -3.861 1.00 0.00 H new ATOM 0 HE1 TYR A 62 3.262 -3.821 -5.092 1.00 0.00 H new ATOM 0 HE2 TYR A 62 7.224 -4.780 -6.284 1.00 0.00 H new ATOM 0 HH TYR A 62 4.059 -4.623 -7.280 1.00 0.00 H new ATOM 919 N TYR A 63 4.213 -2.683 -0.743 1.00 0.00 N ATOM 920 CA TYR A 63 3.105 -1.812 -1.096 1.00 0.00 C ATOM 921 C TYR A 63 3.411 -0.359 -0.728 1.00 0.00 C ATOM 922 O TYR A 63 3.068 0.559 -1.471 1.00 0.00 O ATOM 923 CB TYR A 63 1.910 -2.294 -0.270 1.00 0.00 C ATOM 924 CG TYR A 63 0.843 -1.223 -0.036 1.00 0.00 C ATOM 925 CD1 TYR A 63 -0.159 -1.032 -0.965 1.00 0.00 C ATOM 926 CD2 TYR A 63 0.883 -0.448 1.105 1.00 0.00 C ATOM 927 CE1 TYR A 63 -1.163 -0.024 -0.745 1.00 0.00 C ATOM 928 CE2 TYR A 63 -0.122 0.560 1.326 1.00 0.00 C ATOM 929 CZ TYR A 63 -1.095 0.722 0.390 1.00 0.00 C ATOM 930 OH TYR A 63 -2.044 1.674 0.599 1.00 0.00 O ATOM 0 H TYR A 63 4.003 -3.368 -0.017 1.00 0.00 H new ATOM 0 HA TYR A 63 2.914 -1.849 -2.169 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.452 -3.145 -0.775 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.269 -2.652 0.695 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.190 -1.639 -1.858 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.668 -0.597 1.832 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.952 0.136 -1.465 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -0.103 1.173 2.215 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.870 2.128 1.450 1.00 0.00 H new ATOM 940 N ARG A 64 4.053 -0.195 0.420 1.00 0.00 N ATOM 941 CA ARG A 64 4.409 1.131 0.895 1.00 0.00 C ATOM 942 C ARG A 64 5.365 1.809 -0.088 1.00 0.00 C ATOM 943 O ARG A 64 5.149 2.955 -0.479 1.00 0.00 O ATOM 944 CB ARG A 64 5.070 1.062 2.274 1.00 0.00 C ATOM 945 CG ARG A 64 4.026 0.856 3.373 1.00 0.00 C ATOM 946 CD ARG A 64 3.811 2.142 4.174 1.00 0.00 C ATOM 947 NE ARG A 64 4.847 2.263 5.224 1.00 0.00 N ATOM 948 CZ ARG A 64 4.966 3.316 6.045 1.00 0.00 C ATOM 949 NH1 ARG A 64 4.114 4.345 5.941 1.00 0.00 N ATOM 950 NH2 ARG A 64 5.936 3.339 6.968 1.00 0.00 N ATOM 0 H ARG A 64 4.336 -0.958 1.035 1.00 0.00 H new ATOM 0 HA ARG A 64 3.491 1.713 0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.791 0.245 2.295 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.624 1.982 2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.083 0.538 2.928 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.349 0.057 4.041 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.852 3.005 3.510 1.00 0.00 H new ATOM 0 HD3 ARG A 64 2.820 2.136 4.628 1.00 0.00 H new ATOM 0 HE ARG A 64 5.512 1.497 5.330 1.00 0.00 H new ATOM 0 HH11 ARG A 64 3.376 4.327 5.238 1.00 0.00 H new ATOM 0 HH12 ARG A 64 4.204 5.147 6.565 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.584 2.555 7.046 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.027 4.140 7.593 1.00 0.00 H new ATOM 964 N GLN A 65 6.402 1.072 -0.459 1.00 0.00 N ATOM 965 CA GLN A 65 7.392 1.588 -1.389 1.00 0.00 C ATOM 966 C GLN A 65 6.703 2.260 -2.579 1.00 0.00 C ATOM 967 O GLN A 65 6.865 3.459 -2.798 1.00 0.00 O ATOM 968 CB GLN A 65 8.335 0.478 -1.858 1.00 0.00 C ATOM 969 CG GLN A 65 9.514 1.055 -2.643 1.00 0.00 C ATOM 970 CD GLN A 65 9.477 0.598 -4.103 1.00 0.00 C ATOM 971 OE1 GLN A 65 8.429 0.362 -4.680 1.00 0.00 O ATOM 972 NE2 GLN A 65 10.677 0.487 -4.665 1.00 0.00 N ATOM 0 H GLN A 65 6.578 0.122 -0.132 1.00 0.00 H new ATOM 0 HA GLN A 65 7.993 2.336 -0.871 1.00 0.00 H new ATOM 0 HB2 GLN A 65 8.705 -0.078 -0.996 1.00 0.00 H new ATOM 0 HB3 GLN A 65 7.788 -0.228 -2.483 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.487 2.144 -2.598 1.00 0.00 H new ATOM 0 HG3 GLN A 65 10.451 0.740 -2.183 1.00 0.00 H new ATOM 0 HE21 GLN A 65 11.515 0.700 -4.124 1.00 0.00 H new ATOM 0 HE22 GLN A 65 10.759 0.188 -5.637 1.00 0.00 H new ATOM 981 N LYS A 66 5.948 1.458 -3.316 1.00 0.00 N ATOM 982 CA LYS A 66 5.234 1.960 -4.477 1.00 0.00 C ATOM 983 C LYS A 66 4.410 3.184 -4.073 1.00 0.00 C ATOM 984 O LYS A 66 4.312 4.149 -4.830 1.00 0.00 O ATOM 985 CB LYS A 66 4.406 0.846 -5.120 1.00 0.00 C ATOM 986 CG LYS A 66 5.292 -0.084 -5.952 1.00 0.00 C ATOM 987 CD LYS A 66 6.040 0.695 -7.036 1.00 0.00 C ATOM 988 CE LYS A 66 6.296 -0.182 -8.263 1.00 0.00 C ATOM 989 NZ LYS A 66 7.267 0.468 -9.171 1.00 0.00 N ATOM 0 H LYS A 66 5.816 0.464 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 66 5.936 2.287 -5.244 1.00 0.00 H new ATOM 0 HB2 LYS A 66 3.897 0.273 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.633 1.281 -5.754 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.008 -0.588 -5.302 1.00 0.00 H new ATOM 0 HG3 LYS A 66 4.680 -0.859 -6.413 1.00 0.00 H new ATOM 0 HD2 LYS A 66 5.460 1.571 -7.325 1.00 0.00 H new ATOM 0 HD3 LYS A 66 6.988 1.058 -6.639 1.00 0.00 H new ATOM 0 HE2 LYS A 66 6.677 -1.154 -7.950 1.00 0.00 H new ATOM 0 HE3 LYS A 66 5.359 -0.362 -8.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 7.429 -0.140 -9.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 6.889 1.385 -9.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 8.166 0.617 -8.669 1.00 0.00 H new ATOM 1003 N LEU A 67 3.837 3.105 -2.881 1.00 0.00 N ATOM 1004 CA LEU A 67 3.024 4.194 -2.368 1.00 0.00 C ATOM 1005 C LEU A 67 3.868 5.468 -2.303 1.00 0.00 C ATOM 1006 O LEU A 67 3.407 6.543 -2.686 1.00 0.00 O ATOM 1007 CB LEU A 67 2.392 3.806 -1.029 1.00 0.00 C ATOM 1008 CG LEU A 67 1.036 4.444 -0.718 1.00 0.00 C ATOM 1009 CD1 LEU A 67 -0.067 3.839 -1.588 1.00 0.00 C ATOM 1010 CD2 LEU A 67 0.711 4.340 0.774 1.00 0.00 C ATOM 0 H LEU A 67 3.920 2.303 -2.256 1.00 0.00 H new ATOM 0 HA LEU A 67 2.191 4.397 -3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.276 2.722 -1.005 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.087 4.070 -0.232 1.00 0.00 H new ATOM 0 HG LEU A 67 1.093 5.505 -0.962 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.020 4.310 -1.347 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.165 4.008 -2.640 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.133 2.768 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.258 4.801 0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 67 0.679 3.291 1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 67 1.480 4.854 1.351 1.00 0.00 H new ATOM 1022 N ASP A 68 5.089 5.307 -1.815 1.00 0.00 N ATOM 1023 CA ASP A 68 6.002 6.431 -1.695 1.00 0.00 C ATOM 1024 C ASP A 68 6.502 6.827 -3.086 1.00 0.00 C ATOM 1025 O ASP A 68 6.608 8.012 -3.397 1.00 0.00 O ATOM 1026 CB ASP A 68 7.218 6.064 -0.842 1.00 0.00 C ATOM 1027 CG ASP A 68 7.810 7.218 -0.031 1.00 0.00 C ATOM 1028 OD1 ASP A 68 7.136 7.639 0.934 1.00 0.00 O ATOM 1029 OD2 ASP A 68 8.924 7.654 -0.394 1.00 0.00 O ATOM 0 H ASP A 68 5.468 4.415 -1.498 1.00 0.00 H new ATOM 0 HA ASP A 68 5.465 7.253 -1.222 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.934 5.266 -0.156 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.993 5.663 -1.495 1.00 0.00 H new ATOM 1034 N GLU A 69 6.796 5.812 -3.885 1.00 0.00 N ATOM 1035 CA GLU A 69 7.283 6.039 -5.236 1.00 0.00 C ATOM 1036 C GLU A 69 6.282 6.885 -6.025 1.00 0.00 C ATOM 1037 O GLU A 69 6.665 7.846 -6.691 1.00 0.00 O ATOM 1038 CB GLU A 69 7.562 4.714 -5.948 1.00 0.00 C ATOM 1039 CG GLU A 69 9.029 4.618 -6.373 1.00 0.00 C ATOM 1040 CD GLU A 69 9.884 4.015 -5.257 1.00 0.00 C ATOM 1041 OE1 GLU A 69 9.904 4.622 -4.165 1.00 0.00 O ATOM 1042 OE2 GLU A 69 10.499 2.959 -5.522 1.00 0.00 O ATOM 0 H GLU A 69 6.707 4.830 -3.623 1.00 0.00 H new ATOM 0 HA GLU A 69 8.224 6.586 -5.175 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.316 3.883 -5.287 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.919 4.625 -6.824 1.00 0.00 H new ATOM 0 HG2 GLU A 69 9.112 4.006 -7.271 1.00 0.00 H new ATOM 0 HG3 GLU A 69 9.403 5.610 -6.628 1.00 0.00 H new ATOM 1049 N PHE A 70 5.019 6.498 -5.924 1.00 0.00 N ATOM 1050 CA PHE A 70 3.960 7.209 -6.620 1.00 0.00 C ATOM 1051 C PHE A 70 3.705 8.576 -5.981 1.00 0.00 C ATOM 1052 O PHE A 70 3.806 9.605 -6.646 1.00 0.00 O ATOM 1053 CB PHE A 70 2.695 6.358 -6.499 1.00 0.00 C ATOM 1054 CG PHE A 70 2.865 4.918 -6.986 1.00 0.00 C ATOM 1055 CD1 PHE A 70 3.923 4.586 -7.773 1.00 0.00 C ATOM 1056 CD2 PHE A 70 1.957 3.968 -6.632 1.00 0.00 C ATOM 1057 CE1 PHE A 70 4.081 3.249 -8.224 1.00 0.00 C ATOM 1058 CE2 PHE A 70 2.115 2.631 -7.083 1.00 0.00 C ATOM 1059 CZ PHE A 70 3.174 2.300 -7.870 1.00 0.00 C ATOM 0 H PHE A 70 4.705 5.701 -5.370 1.00 0.00 H new ATOM 0 HA PHE A 70 4.242 7.372 -7.660 1.00 0.00 H new ATOM 0 HB2 PHE A 70 2.378 6.343 -5.456 1.00 0.00 H new ATOM 0 HB3 PHE A 70 1.895 6.831 -7.069 1.00 0.00 H new ATOM 0 HD1 PHE A 70 4.643 5.340 -8.055 1.00 0.00 H new ATOM 0 HD2 PHE A 70 1.116 4.231 -6.008 1.00 0.00 H new ATOM 0 HE1 PHE A 70 4.922 2.986 -8.848 1.00 0.00 H new ATOM 0 HE2 PHE A 70 1.395 1.877 -6.801 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.294 1.283 -8.214 1.00 0.00 H new ATOM 1069 N ARG A 71 3.379 8.540 -4.697 1.00 0.00 N ATOM 1070 CA ARG A 71 3.108 9.763 -3.960 1.00 0.00 C ATOM 1071 C ARG A 71 4.131 10.841 -4.325 1.00 0.00 C ATOM 1072 O ARG A 71 3.760 11.961 -4.673 1.00 0.00 O ATOM 1073 CB ARG A 71 3.153 9.518 -2.450 1.00 0.00 C ATOM 1074 CG ARG A 71 1.940 8.706 -1.990 1.00 0.00 C ATOM 1075 CD ARG A 71 2.204 8.047 -0.635 1.00 0.00 C ATOM 1076 NE ARG A 71 1.026 8.214 0.246 1.00 0.00 N ATOM 1077 CZ ARG A 71 0.733 9.345 0.902 1.00 0.00 C ATOM 1078 NH1 ARG A 71 1.528 10.416 0.781 1.00 0.00 N ATOM 1079 NH2 ARG A 71 -0.357 9.404 1.680 1.00 0.00 N ATOM 0 H ARG A 71 3.296 7.684 -4.149 1.00 0.00 H new ATOM 0 HA ARG A 71 2.108 10.099 -4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 71 4.069 8.988 -2.191 1.00 0.00 H new ATOM 0 HB3 ARG A 71 3.177 10.472 -1.924 1.00 0.00 H new ATOM 0 HG2 ARG A 71 1.068 9.356 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 71 1.707 7.941 -2.731 1.00 0.00 H new ATOM 0 HD2 ARG A 71 2.419 6.987 -0.772 1.00 0.00 H new ATOM 0 HD3 ARG A 71 3.083 8.493 -0.169 1.00 0.00 H new ATOM 0 HE ARG A 71 0.398 7.418 0.361 1.00 0.00 H new ATOM 0 HH11 ARG A 71 2.357 10.371 0.189 1.00 0.00 H new ATOM 0 HH12 ARG A 71 1.304 11.276 1.281 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -0.963 8.588 1.772 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.581 10.265 2.180 1.00 0.00 H new