USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 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 47 ASN : amide:sc= -0.0135 K(o=-0.013,f=-0.97) USER MOD Set 1.2: A 51 LYS NZ :NH3+ 171:sc= 0 (180deg=0) USER MOD Set 2.1: A 13 LYS NZ :NH3+ -150:sc= 0.0358 (180deg=0) USER MOD Set 2.2: A 34 ASN : amide:sc= -1.29 K(o=-1.3,f=-2.6!) USER MOD Single : A 7 ASN : amide:sc= -0.343 X(o=-0.34,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0.25) USER MOD Single : A 37 LYS NZ :NH3+ 168:sc= -0.0378 (180deg=-0.298) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 170:sc= -0.854 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 2.950 10.423 5.609 1.00 0.00 N ATOM 84 CA ASN A 7 3.021 9.515 6.750 1.00 0.00 C ATOM 85 C ASN A 7 1.982 8.411 6.623 1.00 0.00 C ATOM 86 O ASN A 7 2.287 7.227 6.795 1.00 0.00 O ATOM 87 CB ASN A 7 2.809 10.288 8.054 1.00 0.00 C ATOM 88 CG ASN A 7 3.738 9.828 9.160 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.277 10.636 9.913 1.00 0.00 O ATOM 90 ND2 ASN A 7 3.926 8.515 9.264 1.00 0.00 N ATOM 0 HA ASN A 7 4.011 9.059 6.765 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.965 11.351 7.872 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.775 10.169 8.379 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.538 8.143 9.991 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.458 7.880 8.617 1.00 0.00 H new ATOM 97 N SER A 8 0.752 8.804 6.310 1.00 0.00 N ATOM 98 CA SER A 8 -0.332 7.844 6.147 1.00 0.00 C ATOM 99 C SER A 8 -0.045 6.913 4.975 1.00 0.00 C ATOM 100 O SER A 8 -0.435 5.746 4.983 1.00 0.00 O ATOM 101 CB SER A 8 -1.659 8.575 5.928 1.00 0.00 C ATOM 102 OG SER A 8 -2.602 8.232 6.930 1.00 0.00 O ATOM 0 H SER A 8 0.482 9.777 6.165 1.00 0.00 H new ATOM 0 HA SER A 8 -0.406 7.247 7.056 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.490 9.652 5.936 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.059 8.323 4.946 1.00 0.00 H new ATOM 0 HG SER A 8 -3.440 8.713 6.769 1.00 0.00 H new ATOM 108 N LEU A 9 0.647 7.441 3.971 1.00 0.00 N ATOM 109 CA LEU A 9 1.000 6.666 2.789 1.00 0.00 C ATOM 110 C LEU A 9 1.914 5.504 3.163 1.00 0.00 C ATOM 111 O LEU A 9 1.729 4.374 2.706 1.00 0.00 O ATOM 112 CB LEU A 9 1.706 7.563 1.768 1.00 0.00 C ATOM 113 CG LEU A 9 1.918 6.950 0.380 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.401 8.006 -0.593 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.905 5.793 0.440 1.00 0.00 C ATOM 0 H LEU A 9 0.975 8.407 3.953 1.00 0.00 H new ATOM 0 HA LEU A 9 0.084 6.268 2.352 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.127 8.480 1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.678 7.847 2.172 1.00 0.00 H new ATOM 0 HG LEU A 9 0.962 6.561 0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.547 7.556 -1.575 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.659 8.801 -0.665 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.345 8.422 -0.240 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.038 5.376 -0.558 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.864 6.152 0.814 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.521 5.022 1.108 1.00 0.00 H new ATOM 127 N ALA A 10 2.911 5.799 3.990 1.00 0.00 N ATOM 128 CA ALA A 10 3.877 4.799 4.426 1.00 0.00 C ATOM 129 C ALA A 10 3.224 3.702 5.261 1.00 0.00 C ATOM 130 O ALA A 10 3.788 2.623 5.421 1.00 0.00 O ATOM 131 CB ALA A 10 4.999 5.463 5.211 1.00 0.00 C ATOM 0 H ALA A 10 3.071 6.730 4.374 1.00 0.00 H new ATOM 0 HA ALA A 10 4.290 4.328 3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.715 4.707 5.532 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.502 6.194 4.578 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.584 5.964 6.085 1.00 0.00 H new ATOM 137 N GLN A 11 2.037 3.980 5.790 1.00 0.00 N ATOM 138 CA GLN A 11 1.320 3.013 6.606 1.00 0.00 C ATOM 139 C GLN A 11 0.589 2.005 5.734 1.00 0.00 C ATOM 140 O GLN A 11 0.588 0.813 6.024 1.00 0.00 O ATOM 141 CB GLN A 11 0.340 3.728 7.530 1.00 0.00 C ATOM 142 CG GLN A 11 -0.607 2.780 8.232 1.00 0.00 C ATOM 143 CD GLN A 11 -1.658 3.496 9.056 1.00 0.00 C ATOM 144 OE1 GLN A 11 -1.822 4.713 8.952 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.370 2.743 9.876 1.00 0.00 N ATOM 0 H GLN A 11 1.553 4.869 5.667 1.00 0.00 H new ATOM 0 HA GLN A 11 2.045 2.472 7.214 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.899 4.294 8.276 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.238 4.448 6.951 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.100 2.152 7.490 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.034 2.117 8.880 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.197 1.739 9.926 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.093 3.166 10.458 1.00 0.00 H new ATOM 154 N ALA A 12 -0.021 2.478 4.657 1.00 0.00 N ATOM 155 CA ALA A 12 -0.732 1.590 3.749 1.00 0.00 C ATOM 156 C ALA A 12 0.178 0.445 3.336 1.00 0.00 C ATOM 157 O ALA A 12 -0.257 -0.697 3.191 1.00 0.00 O ATOM 158 CB ALA A 12 -1.203 2.357 2.533 1.00 0.00 C ATOM 0 H ALA A 12 -0.038 3.463 4.392 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.605 1.181 4.257 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.734 1.683 1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.872 3.159 2.845 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.343 2.783 2.016 1.00 0.00 H new ATOM 164 N LYS A 13 1.453 0.772 3.167 1.00 0.00 N ATOM 165 CA LYS A 13 2.462 -0.211 2.791 1.00 0.00 C ATOM 166 C LYS A 13 3.035 -0.877 4.036 1.00 0.00 C ATOM 167 O LYS A 13 3.026 -2.102 4.152 1.00 0.00 O ATOM 168 CB LYS A 13 3.581 0.443 1.979 1.00 0.00 C ATOM 169 CG LYS A 13 3.765 1.919 2.269 1.00 0.00 C ATOM 170 CD LYS A 13 5.120 2.426 1.796 1.00 0.00 C ATOM 171 CE LYS A 13 6.266 1.648 2.425 1.00 0.00 C ATOM 172 NZ LYS A 13 7.277 2.551 3.042 1.00 0.00 N ATOM 0 H LYS A 13 1.815 1.718 3.285 1.00 0.00 H new ATOM 0 HA LYS A 13 1.987 -0.970 2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.517 -0.077 2.183 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.370 0.314 0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.974 2.487 1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.666 2.094 3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.179 2.346 0.711 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.219 3.483 2.044 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.872 0.971 3.184 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.746 1.031 1.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.215 2.104 2.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.299 3.453 2.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.024 2.728 4.035 1.00 0.00 H new ATOM 186 N GLU A 14 3.507 -0.062 4.982 1.00 0.00 N ATOM 187 CA GLU A 14 4.051 -0.586 6.232 1.00 0.00 C ATOM 188 C GLU A 14 3.051 -1.554 6.846 1.00 0.00 C ATOM 189 O GLU A 14 3.419 -2.550 7.471 1.00 0.00 O ATOM 190 CB GLU A 14 4.352 0.551 7.212 1.00 0.00 C ATOM 191 CG GLU A 14 5.790 1.042 7.146 1.00 0.00 C ATOM 192 CD GLU A 14 5.894 2.555 7.161 1.00 0.00 C ATOM 193 OE1 GLU A 14 5.334 3.180 8.085 1.00 0.00 O ATOM 194 OE2 GLU A 14 6.539 3.113 6.248 1.00 0.00 O ATOM 0 H GLU A 14 3.523 0.955 4.906 1.00 0.00 H new ATOM 0 HA GLU A 14 4.985 -1.107 6.021 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.681 1.385 7.006 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.138 0.213 8.226 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.347 0.635 7.990 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.259 0.659 6.240 1.00 0.00 H new ATOM 201 N ALA A 15 1.778 -1.247 6.644 1.00 0.00 N ATOM 202 CA ALA A 15 0.701 -2.084 7.151 1.00 0.00 C ATOM 203 C ALA A 15 0.376 -3.202 6.162 1.00 0.00 C ATOM 204 O ALA A 15 -0.027 -4.296 6.558 1.00 0.00 O ATOM 205 CB ALA A 15 -0.537 -1.245 7.432 1.00 0.00 C ATOM 0 H ALA A 15 1.465 -0.422 6.131 1.00 0.00 H new ATOM 0 HA ALA A 15 1.031 -2.539 8.085 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.333 -1.886 7.810 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.300 -0.484 8.175 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.866 -0.763 6.512 1.00 0.00 H new ATOM 211 N ALA A 16 0.561 -2.920 4.874 1.00 0.00 N ATOM 212 CA ALA A 16 0.294 -3.904 3.830 1.00 0.00 C ATOM 213 C ALA A 16 1.358 -4.997 3.823 1.00 0.00 C ATOM 214 O ALA A 16 1.095 -6.128 3.414 1.00 0.00 O ATOM 215 CB ALA A 16 0.219 -3.233 2.466 1.00 0.00 C ATOM 0 H ALA A 16 0.894 -2.019 4.530 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.670 -4.366 4.045 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.019 -3.984 1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.583 -2.494 2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.167 -2.739 2.251 1.00 0.00 H new ATOM 221 N ILE A 17 2.558 -4.657 4.287 1.00 0.00 N ATOM 222 CA ILE A 17 3.649 -5.622 4.339 1.00 0.00 C ATOM 223 C ILE A 17 3.427 -6.598 5.485 1.00 0.00 C ATOM 224 O ILE A 17 3.709 -7.790 5.366 1.00 0.00 O ATOM 225 CB ILE A 17 5.021 -4.935 4.503 1.00 0.00 C ATOM 226 CG1 ILE A 17 6.142 -5.978 4.542 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.042 -4.086 5.761 1.00 0.00 C ATOM 228 CD1 ILE A 17 7.512 -5.403 4.262 1.00 0.00 C ATOM 0 H ILE A 17 2.797 -3.727 4.630 1.00 0.00 H new ATOM 0 HA ILE A 17 3.655 -6.159 3.390 1.00 0.00 H new ATOM 0 HB ILE A 17 5.186 -4.284 3.644 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.150 -6.454 5.522 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.928 -6.757 3.811 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.017 -3.609 5.862 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.268 -3.321 5.697 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.856 -4.718 6.630 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.256 -6.198 4.306 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.521 -4.952 3.270 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.747 -4.644 5.008 1.00 0.00 H new ATOM 240 N LYS A 18 2.901 -6.084 6.593 1.00 0.00 N ATOM 241 CA LYS A 18 2.618 -6.911 7.758 1.00 0.00 C ATOM 242 C LYS A 18 1.674 -8.045 7.377 1.00 0.00 C ATOM 243 O LYS A 18 1.769 -9.153 7.905 1.00 0.00 O ATOM 244 CB LYS A 18 2.006 -6.060 8.871 1.00 0.00 C ATOM 245 CG LYS A 18 2.662 -6.267 10.226 1.00 0.00 C ATOM 246 CD LYS A 18 1.937 -7.328 11.040 1.00 0.00 C ATOM 247 CE LYS A 18 0.515 -6.904 11.372 1.00 0.00 C ATOM 248 NZ LYS A 18 0.316 -6.743 12.830 1.00 0.00 N ATOM 0 H LYS A 18 2.663 -5.099 6.707 1.00 0.00 H new ATOM 0 HA LYS A 18 3.551 -7.341 8.122 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.083 -5.008 8.596 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.944 -6.292 8.952 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.702 -6.562 10.087 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.668 -5.326 10.776 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.917 -8.265 10.483 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.486 -7.518 11.963 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.289 -5.964 10.868 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.185 -7.647 10.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.665 -6.453 13.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.507 -7.646 13.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.966 -6.016 13.191 1.00 0.00 H new ATOM 262 N GLU A 19 0.771 -7.760 6.442 1.00 0.00 N ATOM 263 CA GLU A 19 -0.180 -8.756 5.972 1.00 0.00 C ATOM 264 C GLU A 19 0.505 -9.732 5.028 1.00 0.00 C ATOM 265 O GLU A 19 0.284 -10.940 5.100 1.00 0.00 O ATOM 266 CB GLU A 19 -1.360 -8.078 5.270 1.00 0.00 C ATOM 267 CG GLU A 19 -2.713 -8.461 5.849 1.00 0.00 C ATOM 268 CD GLU A 19 -3.189 -7.487 6.909 1.00 0.00 C ATOM 269 OE1 GLU A 19 -2.344 -6.751 7.462 1.00 0.00 O ATOM 270 OE2 GLU A 19 -4.407 -7.460 7.187 1.00 0.00 O ATOM 0 H GLU A 19 0.680 -6.847 5.997 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.559 -9.308 6.832 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.239 -6.997 5.336 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.340 -8.337 4.211 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.448 -8.506 5.046 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.650 -9.460 6.280 1.00 0.00 H new ATOM 277 N LEU A 20 1.352 -9.202 4.151 1.00 0.00 N ATOM 278 CA LEU A 20 2.081 -10.037 3.208 1.00 0.00 C ATOM 279 C LEU A 20 2.959 -11.029 3.960 1.00 0.00 C ATOM 280 O LEU A 20 3.189 -12.148 3.499 1.00 0.00 O ATOM 281 CB LEU A 20 2.933 -9.177 2.272 1.00 0.00 C ATOM 282 CG LEU A 20 2.762 -9.499 0.788 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.056 -8.361 0.066 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.104 -9.797 0.140 1.00 0.00 C ATOM 0 H LEU A 20 1.548 -8.204 4.075 1.00 0.00 H new ATOM 0 HA LEU A 20 1.361 -10.589 2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.684 -8.128 2.435 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.982 -9.301 2.540 1.00 0.00 H new ATOM 0 HG LEU A 20 2.141 -10.391 0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.945 -8.612 -0.989 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.071 -8.205 0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.645 -7.449 0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.956 -10.023 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.756 -8.929 0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.564 -10.653 0.633 1.00 0.00 H new ATOM 296 N LYS A 21 3.434 -10.612 5.131 1.00 0.00 N ATOM 297 CA LYS A 21 4.272 -11.461 5.963 1.00 0.00 C ATOM 298 C LYS A 21 3.405 -12.408 6.783 1.00 0.00 C ATOM 299 O LYS A 21 3.751 -13.573 6.979 1.00 0.00 O ATOM 300 CB LYS A 21 5.143 -10.611 6.891 1.00 0.00 C ATOM 301 CG LYS A 21 6.280 -11.388 7.538 1.00 0.00 C ATOM 302 CD LYS A 21 6.087 -11.513 9.041 1.00 0.00 C ATOM 303 CE LYS A 21 5.476 -12.853 9.416 1.00 0.00 C ATOM 304 NZ LYS A 21 5.379 -13.027 10.891 1.00 0.00 N ATOM 0 H LYS A 21 3.250 -9.688 5.523 1.00 0.00 H new ATOM 0 HA LYS A 21 4.924 -12.047 5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.559 -9.779 6.324 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.516 -10.182 7.673 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.341 -12.382 7.094 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.227 -10.888 7.332 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.048 -11.397 9.543 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.444 -10.707 9.394 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.483 -12.935 8.975 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.079 -13.657 8.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.957 -13.953 11.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.329 -12.975 11.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.782 -12.275 11.291 1.00 0.00 H new ATOM 318 N GLN A 22 2.265 -11.901 7.248 1.00 0.00 N ATOM 319 CA GLN A 22 1.338 -12.705 8.034 1.00 0.00 C ATOM 320 C GLN A 22 0.670 -13.752 7.148 1.00 0.00 C ATOM 321 O GLN A 22 0.359 -14.856 7.595 1.00 0.00 O ATOM 322 CB GLN A 22 0.278 -11.815 8.685 1.00 0.00 C ATOM 323 CG GLN A 22 -0.646 -12.565 9.631 1.00 0.00 C ATOM 324 CD GLN A 22 -1.845 -11.736 10.051 1.00 0.00 C ATOM 325 OE1 GLN A 22 -1.765 -10.936 10.984 1.00 0.00 O ATOM 326 NE2 GLN A 22 -2.965 -11.925 9.364 1.00 0.00 N ATOM 0 H GLN A 22 1.963 -10.939 7.093 1.00 0.00 H new ATOM 0 HA GLN A 22 1.898 -13.211 8.820 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.774 -11.014 9.233 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.319 -11.344 7.904 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.992 -13.479 9.148 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.087 -12.865 10.518 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.986 -12.598 8.598 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.805 -11.397 9.602 1.00 0.00 H new ATOM 335 N TYR A 23 0.464 -13.393 5.884 1.00 0.00 N ATOM 336 CA TYR A 23 -0.155 -14.294 4.920 1.00 0.00 C ATOM 337 C TYR A 23 0.843 -15.346 4.460 1.00 0.00 C ATOM 338 O TYR A 23 0.507 -16.522 4.321 1.00 0.00 O ATOM 339 CB TYR A 23 -0.659 -13.508 3.710 1.00 0.00 C ATOM 340 CG TYR A 23 -2.107 -13.101 3.806 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.118 -14.046 3.715 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.463 -11.772 3.981 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.445 -13.678 3.797 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.787 -11.394 4.063 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.775 -12.350 3.972 1.00 0.00 C ATOM 346 OH TYR A 23 -6.098 -11.979 4.053 1.00 0.00 O ATOM 0 H TYR A 23 0.718 -12.481 5.504 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.997 -14.788 5.405 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.048 -12.614 3.590 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.520 -14.112 2.813 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.862 -15.086 3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.691 -11.021 4.054 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.221 -14.425 3.725 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.048 -10.355 4.198 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.159 -11.009 4.177 1.00 0.00 H new ATOM 356 N GLY A 24 2.074 -14.908 4.218 1.00 0.00 N ATOM 357 CA GLY A 24 3.110 -15.816 3.767 1.00 0.00 C ATOM 358 C GLY A 24 3.544 -15.541 2.339 1.00 0.00 C ATOM 359 O GLY A 24 4.486 -16.161 1.844 1.00 0.00 O ATOM 0 H GLY A 24 2.372 -13.939 4.327 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.973 -15.734 4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.748 -16.841 3.842 1.00 0.00 H new ATOM 363 N ILE A 25 2.859 -14.613 1.668 1.00 0.00 N ATOM 364 CA ILE A 25 3.197 -14.274 0.283 1.00 0.00 C ATOM 365 C ILE A 25 4.693 -13.995 0.139 1.00 0.00 C ATOM 366 O ILE A 25 5.420 -13.950 1.130 1.00 0.00 O ATOM 367 CB ILE A 25 2.408 -13.052 -0.256 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.170 -12.744 0.596 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.999 -13.303 -1.698 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.301 -11.647 0.016 1.00 0.00 C ATOM 0 H ILE A 25 2.075 -14.087 2.055 1.00 0.00 H new ATOM 0 HA ILE A 25 2.915 -15.144 -0.310 1.00 0.00 H new ATOM 0 HB ILE A 25 3.064 -12.183 -0.203 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.575 -13.651 0.702 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.489 -12.454 1.597 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.445 -12.443 -2.074 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.890 -13.456 -2.308 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.369 -14.191 -1.748 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.557 -11.479 0.668 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.881 -10.728 -0.064 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.047 -11.944 -0.973 1.00 0.00 H new ATOM 382 N GLY A 26 5.150 -13.815 -1.100 1.00 0.00 N ATOM 383 CA GLY A 26 6.558 -13.552 -1.337 1.00 0.00 C ATOM 384 C GLY A 26 6.937 -12.107 -1.085 1.00 0.00 C ATOM 385 O GLY A 26 6.088 -11.216 -1.125 1.00 0.00 O ATOM 0 H GLY A 26 4.571 -13.847 -1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.156 -14.197 -0.694 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.803 -13.813 -2.367 1.00 0.00 H new ATOM 389 N ASP A 27 8.220 -11.877 -0.825 1.00 0.00 N ATOM 390 CA ASP A 27 8.727 -10.533 -0.565 1.00 0.00 C ATOM 391 C ASP A 27 8.591 -9.649 -1.798 1.00 0.00 C ATOM 392 O ASP A 27 8.528 -8.426 -1.688 1.00 0.00 O ATOM 393 CB ASP A 27 10.193 -10.598 -0.123 1.00 0.00 C ATOM 394 CG ASP A 27 11.029 -11.494 -1.017 1.00 0.00 C ATOM 395 OD1 ASP A 27 11.500 -11.010 -2.068 1.00 0.00 O ATOM 396 OD2 ASP A 27 11.210 -12.678 -0.667 1.00 0.00 O ATOM 0 H ASP A 27 8.931 -12.607 -0.789 1.00 0.00 H new ATOM 0 HA ASP A 27 8.131 -10.095 0.236 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.615 -9.593 -0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.244 -10.963 0.903 1.00 0.00 H new ATOM 401 N TYR A 28 8.533 -10.271 -2.972 1.00 0.00 N ATOM 402 CA TYR A 28 8.387 -9.527 -4.220 1.00 0.00 C ATOM 403 C TYR A 28 7.290 -8.482 -4.090 1.00 0.00 C ATOM 404 O TYR A 28 7.451 -7.329 -4.486 1.00 0.00 O ATOM 405 CB TYR A 28 8.029 -10.473 -5.370 1.00 0.00 C ATOM 406 CG TYR A 28 8.666 -10.079 -6.680 1.00 0.00 C ATOM 407 CD1 TYR A 28 8.917 -8.746 -6.967 1.00 0.00 C ATOM 408 CD2 TYR A 28 9.018 -11.032 -7.627 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.500 -8.369 -8.156 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.603 -10.664 -8.824 1.00 0.00 C ATOM 411 CZ TYR A 28 9.842 -9.330 -9.084 1.00 0.00 C ATOM 412 OH TYR A 28 10.424 -8.957 -10.274 1.00 0.00 O ATOM 0 H TYR A 28 8.585 -11.283 -3.086 1.00 0.00 H new ATOM 0 HA TYR A 28 9.338 -9.038 -4.430 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.341 -11.485 -5.111 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.946 -10.494 -5.491 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.650 -7.989 -6.244 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.832 -12.076 -7.425 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.689 -7.326 -8.361 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.871 -11.416 -9.551 1.00 0.00 H new ATOM 0 HH TYR A 28 10.603 -9.755 -10.815 1.00 0.00 H new ATOM 422 N TYR A 29 6.166 -8.924 -3.553 1.00 0.00 N ATOM 423 CA TYR A 29 4.997 -8.070 -3.382 1.00 0.00 C ATOM 424 C TYR A 29 5.137 -7.094 -2.215 1.00 0.00 C ATOM 425 O TYR A 29 4.498 -6.047 -2.200 1.00 0.00 O ATOM 426 CB TYR A 29 3.749 -8.939 -3.267 1.00 0.00 C ATOM 427 CG TYR A 29 3.722 -10.002 -4.347 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.367 -9.788 -5.566 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.088 -11.218 -4.147 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.372 -10.758 -6.548 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.091 -12.194 -5.126 1.00 0.00 C ATOM 432 CZ TYR A 29 3.735 -11.959 -6.323 1.00 0.00 C ATOM 433 OH TYR A 29 3.740 -12.929 -7.299 1.00 0.00 O ATOM 0 H TYR A 29 6.035 -9.880 -3.224 1.00 0.00 H new ATOM 0 HA TYR A 29 4.905 -7.438 -4.265 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.721 -9.413 -2.286 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.859 -8.315 -3.345 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.870 -8.849 -5.744 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.583 -11.406 -3.211 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.872 -10.577 -7.488 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.591 -13.136 -4.954 1.00 0.00 H new ATOM 0 HH TYR A 29 3.248 -13.715 -6.982 1.00 0.00 H new ATOM 443 N ILE A 30 5.989 -7.399 -1.251 1.00 0.00 N ATOM 444 CA ILE A 30 6.191 -6.470 -0.150 1.00 0.00 C ATOM 445 C ILE A 30 7.001 -5.285 -0.674 1.00 0.00 C ATOM 446 O ILE A 30 6.817 -4.140 -0.257 1.00 0.00 O ATOM 447 CB ILE A 30 6.907 -7.112 1.069 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.426 -6.928 0.995 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.556 -8.584 1.219 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.880 -5.576 1.496 1.00 0.00 C ATOM 0 H ILE A 30 6.539 -8.257 -1.206 1.00 0.00 H new ATOM 0 HA ILE A 30 5.213 -6.153 0.211 1.00 0.00 H new ATOM 0 HB ILE A 30 6.546 -6.589 1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.910 -7.709 1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.753 -7.056 -0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.077 -8.996 2.083 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.480 -8.689 1.360 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.859 -9.124 0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.965 -5.505 1.419 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.421 -4.792 0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.582 -5.455 2.537 1.00 0.00 H new ATOM 462 N LYS A 31 7.897 -5.593 -1.609 1.00 0.00 N ATOM 463 CA LYS A 31 8.756 -4.596 -2.234 1.00 0.00 C ATOM 464 C LYS A 31 8.022 -3.862 -3.347 1.00 0.00 C ATOM 465 O LYS A 31 8.037 -2.632 -3.403 1.00 0.00 O ATOM 466 CB LYS A 31 9.998 -5.270 -2.806 1.00 0.00 C ATOM 467 CG LYS A 31 11.119 -5.447 -1.792 1.00 0.00 C ATOM 468 CD LYS A 31 11.464 -6.913 -1.586 1.00 0.00 C ATOM 469 CE LYS A 31 12.047 -7.158 -0.204 1.00 0.00 C ATOM 470 NZ LYS A 31 13.136 -8.175 -0.232 1.00 0.00 N ATOM 0 H LYS A 31 8.046 -6.542 -1.953 1.00 0.00 H new ATOM 0 HA LYS A 31 9.045 -3.872 -1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.721 -6.247 -3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.368 -4.679 -3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.004 -4.909 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.822 -5.006 -0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.569 -7.521 -1.718 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.179 -7.230 -2.345 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.435 -6.222 0.197 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.257 -7.491 0.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.507 -8.313 0.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.760 -9.076 -0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.902 -7.847 -0.854 1.00 0.00 H new ATOM 484 N LEU A 32 7.374 -4.620 -4.233 1.00 0.00 N ATOM 485 CA LEU A 32 6.630 -4.027 -5.339 1.00 0.00 C ATOM 486 C LEU A 32 5.662 -2.952 -4.817 1.00 0.00 C ATOM 487 O LEU A 32 5.219 -2.081 -5.566 1.00 0.00 O ATOM 488 CB LEU A 32 5.916 -5.136 -6.149 1.00 0.00 C ATOM 489 CG LEU A 32 4.411 -5.247 -5.956 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.107 -5.217 -4.483 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.687 -4.131 -6.692 1.00 0.00 C ATOM 0 H LEU A 32 7.351 -5.639 -4.205 1.00 0.00 H new ATOM 0 HA LEU A 32 7.318 -3.525 -6.019 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.114 -4.968 -7.208 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.366 -6.094 -5.889 1.00 0.00 H new ATOM 0 HG LEU A 32 4.057 -6.189 -6.375 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.030 -5.296 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.605 -6.053 -3.992 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.465 -4.280 -4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.612 -4.232 -6.539 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.019 -3.167 -6.308 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.909 -4.194 -7.757 1.00 0.00 H new ATOM 503 N ILE A 33 5.363 -3.018 -3.514 1.00 0.00 N ATOM 504 CA ILE A 33 4.479 -2.063 -2.859 1.00 0.00 C ATOM 505 C ILE A 33 5.218 -0.751 -2.613 1.00 0.00 C ATOM 506 O ILE A 33 4.785 0.312 -3.056 1.00 0.00 O ATOM 507 CB ILE A 33 3.957 -2.650 -1.517 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.741 -3.539 -1.790 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.617 -1.559 -0.502 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.948 -3.917 -0.554 1.00 0.00 C ATOM 0 H ILE A 33 5.730 -3.737 -2.890 1.00 0.00 H new ATOM 0 HA ILE A 33 3.626 -1.867 -3.508 1.00 0.00 H new ATOM 0 HB ILE A 33 4.754 -3.248 -1.075 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.080 -3.024 -2.487 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.077 -4.451 -2.284 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.257 -2.018 0.419 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.509 -0.970 -0.289 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.843 -0.910 -0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.106 -4.547 -0.841 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.590 -4.463 0.138 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.577 -3.014 -0.069 1.00 0.00 H new ATOM 522 N ASN A 34 6.335 -0.839 -1.900 1.00 0.00 N ATOM 523 CA ASN A 34 7.141 0.336 -1.586 1.00 0.00 C ATOM 524 C ASN A 34 7.485 1.133 -2.845 1.00 0.00 C ATOM 525 O ASN A 34 7.776 2.327 -2.772 1.00 0.00 O ATOM 526 CB ASN A 34 8.424 -0.088 -0.871 1.00 0.00 C ATOM 527 CG ASN A 34 9.257 1.097 -0.421 1.00 0.00 C ATOM 528 OD1 ASN A 34 9.685 1.915 -1.235 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.492 1.194 0.882 1.00 0.00 N ATOM 0 H ASN A 34 6.704 -1.714 -1.527 1.00 0.00 H new ATOM 0 HA ASN A 34 6.554 0.980 -0.931 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.169 -0.698 -0.005 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.018 -0.713 -1.538 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.047 1.970 1.244 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.118 0.493 1.521 1.00 0.00 H new ATOM 536 N ASN A 35 7.459 0.467 -3.997 1.00 0.00 N ATOM 537 CA ASN A 35 7.779 1.117 -5.263 1.00 0.00 C ATOM 538 C ASN A 35 6.709 2.132 -5.664 1.00 0.00 C ATOM 539 O ASN A 35 6.968 3.032 -6.463 1.00 0.00 O ATOM 540 CB ASN A 35 7.941 0.072 -6.368 1.00 0.00 C ATOM 541 CG ASN A 35 8.965 0.485 -7.407 1.00 0.00 C ATOM 542 OD1 ASN A 35 8.765 1.450 -8.143 1.00 0.00 O ATOM 543 ND2 ASN A 35 10.071 -0.247 -7.470 1.00 0.00 N ATOM 0 H ASN A 35 7.220 -0.521 -4.079 1.00 0.00 H new ATOM 0 HA ASN A 35 8.718 1.654 -5.128 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.239 -0.878 -5.925 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.979 -0.091 -6.854 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.797 -0.017 -8.149 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.195 -1.039 -6.840 1.00 0.00 H new ATOM 550 N ALA A 36 5.507 1.985 -5.113 1.00 0.00 N ATOM 551 CA ALA A 36 4.410 2.894 -5.430 1.00 0.00 C ATOM 552 C ALA A 36 4.709 4.313 -4.960 1.00 0.00 C ATOM 553 O ALA A 36 5.449 4.518 -3.997 1.00 0.00 O ATOM 554 CB ALA A 36 3.109 2.394 -4.821 1.00 0.00 C ATOM 0 H ALA A 36 5.269 1.249 -4.448 1.00 0.00 H new ATOM 0 HA ALA A 36 4.302 2.918 -6.514 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.303 3.085 -5.068 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.876 1.407 -5.220 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.214 2.332 -3.738 1.00 0.00 H new ATOM 560 N LYS A 37 4.127 5.289 -5.649 1.00 0.00 N ATOM 561 CA LYS A 37 4.324 6.695 -5.312 1.00 0.00 C ATOM 562 C LYS A 37 3.162 7.219 -4.473 1.00 0.00 C ATOM 563 O LYS A 37 3.348 8.039 -3.577 1.00 0.00 O ATOM 564 CB LYS A 37 4.469 7.522 -6.587 1.00 0.00 C ATOM 565 CG LYS A 37 5.909 7.856 -6.930 1.00 0.00 C ATOM 566 CD LYS A 37 6.763 6.606 -7.055 1.00 0.00 C ATOM 567 CE LYS A 37 6.236 5.681 -8.133 1.00 0.00 C ATOM 568 NZ LYS A 37 6.055 6.375 -9.435 1.00 0.00 N ATOM 0 H LYS A 37 3.512 5.131 -6.448 1.00 0.00 H new ATOM 0 HA LYS A 37 5.237 6.784 -4.724 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.023 6.976 -7.418 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.906 8.449 -6.476 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.940 8.413 -7.867 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.325 8.505 -6.160 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.791 6.887 -7.285 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.783 6.080 -6.100 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.926 4.847 -8.262 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.283 5.260 -7.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.891 5.672 -10.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.237 7.015 -9.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.910 6.924 -9.657 1.00 0.00 H new ATOM 582 N THR A 38 1.963 6.728 -4.767 1.00 0.00 N ATOM 583 CA THR A 38 0.766 7.131 -4.041 1.00 0.00 C ATOM 584 C THR A 38 0.502 6.153 -2.898 1.00 0.00 C ATOM 585 O THR A 38 1.442 5.579 -2.349 1.00 0.00 O ATOM 586 CB THR A 38 -0.433 7.189 -4.993 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.874 5.885 -5.324 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.134 7.915 -6.287 1.00 0.00 C ATOM 0 H THR A 38 1.795 6.047 -5.507 1.00 0.00 H new ATOM 0 HA THR A 38 0.917 8.125 -3.621 1.00 0.00 H new ATOM 0 HB THR A 38 -1.203 7.741 -4.455 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.641 5.943 -5.931 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.025 7.920 -6.916 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.162 8.941 -6.069 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.676 7.407 -6.810 1.00 0.00 H new ATOM 596 N VAL A 39 -0.765 5.950 -2.540 1.00 0.00 N ATOM 597 CA VAL A 39 -1.091 5.023 -1.465 1.00 0.00 C ATOM 598 C VAL A 39 -2.305 4.160 -1.797 1.00 0.00 C ATOM 599 O VAL A 39 -2.309 2.957 -1.531 1.00 0.00 O ATOM 600 CB VAL A 39 -1.310 5.744 -0.125 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.763 6.105 0.091 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.812 4.859 0.993 1.00 0.00 C ATOM 0 H VAL A 39 -1.568 6.407 -2.972 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.225 4.368 -1.363 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.750 6.679 -0.138 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.873 6.613 1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.097 6.765 -0.710 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.367 5.198 0.089 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.962 5.361 1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.364 3.919 0.986 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.250 4.658 0.852 1.00 0.00 H new ATOM 612 N GLU A 40 -3.336 4.772 -2.369 1.00 0.00 N ATOM 613 CA GLU A 40 -4.550 4.043 -2.723 1.00 0.00 C ATOM 614 C GLU A 40 -4.218 2.771 -3.495 1.00 0.00 C ATOM 615 O GLU A 40 -4.927 1.768 -3.394 1.00 0.00 O ATOM 616 CB GLU A 40 -5.483 4.930 -3.544 1.00 0.00 C ATOM 617 CG GLU A 40 -6.550 5.623 -2.712 1.00 0.00 C ATOM 618 CD GLU A 40 -7.810 4.791 -2.571 1.00 0.00 C ATOM 619 OE1 GLU A 40 -8.673 4.868 -3.464 1.00 0.00 O ATOM 620 OE2 GLU A 40 -7.927 4.058 -1.563 1.00 0.00 O ATOM 0 H GLU A 40 -3.357 5.766 -2.597 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.055 3.760 -1.800 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.891 5.684 -4.062 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.967 4.324 -4.309 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.149 5.840 -1.722 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.800 6.579 -3.171 1.00 0.00 H new ATOM 627 N GLY A 41 -3.130 2.813 -4.252 1.00 0.00 N ATOM 628 CA GLY A 41 -2.714 1.654 -5.014 1.00 0.00 C ATOM 629 C GLY A 41 -1.805 0.750 -4.207 1.00 0.00 C ATOM 630 O GLY A 41 -1.810 -0.466 -4.382 1.00 0.00 O ATOM 0 H GLY A 41 -2.528 3.630 -4.352 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.593 1.094 -5.334 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.196 1.979 -5.917 1.00 0.00 H new ATOM 634 N VAL A 42 -1.029 1.353 -3.316 1.00 0.00 N ATOM 635 CA VAL A 42 -0.107 0.609 -2.467 1.00 0.00 C ATOM 636 C VAL A 42 -0.834 -0.452 -1.644 1.00 0.00 C ATOM 637 O VAL A 42 -0.431 -1.616 -1.612 1.00 0.00 O ATOM 638 CB VAL A 42 0.646 1.538 -1.503 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.657 0.740 -0.712 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.333 2.666 -2.255 1.00 0.00 C ATOM 0 H VAL A 42 -1.020 2.361 -3.162 1.00 0.00 H new ATOM 0 HA VAL A 42 0.603 0.126 -3.138 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.075 1.984 -0.818 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.189 1.402 -0.029 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.144 -0.034 -0.141 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.368 0.275 -1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.858 3.308 -1.548 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.047 2.248 -2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.587 3.252 -2.792 1.00 0.00 H new ATOM 650 N GLU A 43 -1.897 -0.038 -0.968 1.00 0.00 N ATOM 651 CA GLU A 43 -2.675 -0.951 -0.133 1.00 0.00 C ATOM 652 C GLU A 43 -3.441 -1.948 -0.991 1.00 0.00 C ATOM 653 O GLU A 43 -3.358 -3.158 -0.780 1.00 0.00 O ATOM 654 CB GLU A 43 -3.648 -0.173 0.758 1.00 0.00 C ATOM 655 CG GLU A 43 -4.157 1.112 0.127 1.00 0.00 C ATOM 656 CD GLU A 43 -5.346 1.696 0.865 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.414 1.049 0.876 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.209 2.802 1.431 1.00 0.00 O ATOM 0 H GLU A 43 -2.242 0.922 -0.979 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.979 -1.499 0.502 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.498 -0.812 0.997 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.154 0.066 1.700 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.351 1.846 0.107 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.437 0.917 -0.908 1.00 0.00 H new ATOM 665 N SER A 44 -4.180 -1.433 -1.963 1.00 0.00 N ATOM 666 CA SER A 44 -4.955 -2.275 -2.860 1.00 0.00 C ATOM 667 C SER A 44 -4.033 -3.181 -3.671 1.00 0.00 C ATOM 668 O SER A 44 -4.448 -4.229 -4.160 1.00 0.00 O ATOM 669 CB SER A 44 -5.805 -1.404 -3.788 1.00 0.00 C ATOM 670 OG SER A 44 -5.131 -1.139 -5.007 1.00 0.00 O ATOM 0 H SER A 44 -4.259 -0.433 -2.150 1.00 0.00 H new ATOM 0 HA SER A 44 -5.617 -2.906 -2.267 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.751 -1.905 -3.995 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.044 -0.464 -3.290 1.00 0.00 H new ATOM 0 HG SER A 44 -5.698 -0.582 -5.580 1.00 0.00 H new ATOM 676 N LEU A 45 -2.777 -2.762 -3.805 1.00 0.00 N ATOM 677 CA LEU A 45 -1.783 -3.525 -4.553 1.00 0.00 C ATOM 678 C LEU A 45 -1.627 -4.930 -3.983 1.00 0.00 C ATOM 679 O LEU A 45 -1.846 -5.920 -4.682 1.00 0.00 O ATOM 680 CB LEU A 45 -0.432 -2.797 -4.523 1.00 0.00 C ATOM 681 CG LEU A 45 -0.049 -2.011 -5.791 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.091 -2.696 -6.527 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.238 -1.783 -6.718 1.00 0.00 C ATOM 0 H LEU A 45 -2.423 -1.894 -3.403 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.126 -3.611 -5.584 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.435 -2.106 -3.680 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.348 -3.533 -4.328 1.00 0.00 H new ATOM 0 HG LEU A 45 0.289 -1.027 -5.465 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.344 -2.123 -7.419 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.962 -2.755 -5.874 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.785 -3.701 -6.816 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.913 -1.225 -7.596 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.646 -2.745 -7.030 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.006 -1.217 -6.192 1.00 0.00 H new ATOM 694 N LYS A 46 -1.247 -5.014 -2.713 1.00 0.00 N ATOM 695 CA LYS A 46 -1.062 -6.303 -2.059 1.00 0.00 C ATOM 696 C LYS A 46 -2.407 -7.001 -1.852 1.00 0.00 C ATOM 697 O LYS A 46 -2.525 -8.212 -2.013 1.00 0.00 O ATOM 698 CB LYS A 46 -0.307 -6.122 -0.731 1.00 0.00 C ATOM 699 CG LYS A 46 -0.863 -6.919 0.443 1.00 0.00 C ATOM 700 CD LYS A 46 -2.015 -6.186 1.115 1.00 0.00 C ATOM 701 CE LYS A 46 -2.695 -7.049 2.165 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.042 -6.270 3.385 1.00 0.00 N ATOM 0 H LYS A 46 -1.062 -4.207 -2.118 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.458 -6.942 -2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.735 -6.406 -0.882 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.315 -5.064 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.204 -7.894 0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.071 -7.100 1.170 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.643 -5.273 1.580 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.744 -5.887 0.362 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.600 -7.487 1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.038 -7.875 2.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.650 -6.845 4.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.171 -6.017 3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.548 -5.403 3.111 1.00 0.00 H new ATOM 716 N ASN A 47 -3.424 -6.235 -1.500 1.00 0.00 N ATOM 717 CA ASN A 47 -4.749 -6.807 -1.286 1.00 0.00 C ATOM 718 C ASN A 47 -5.284 -7.401 -2.582 1.00 0.00 C ATOM 719 O ASN A 47 -6.090 -8.332 -2.565 1.00 0.00 O ATOM 720 CB ASN A 47 -5.713 -5.747 -0.749 1.00 0.00 C ATOM 721 CG ASN A 47 -7.010 -6.348 -0.244 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.031 -7.469 0.266 1.00 0.00 O ATOM 723 ND2 ASN A 47 -8.101 -5.604 -0.383 1.00 0.00 N ATOM 0 H ASN A 47 -3.364 -5.227 -1.357 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.665 -7.602 -0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.231 -5.198 0.060 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.932 -5.027 -1.537 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -9.003 -5.956 -0.061 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.037 -4.681 -0.811 1.00 0.00 H new ATOM 730 N GLU A 48 -4.811 -6.873 -3.705 1.00 0.00 N ATOM 731 CA GLU A 48 -5.225 -7.372 -5.011 1.00 0.00 C ATOM 732 C GLU A 48 -4.446 -8.635 -5.347 1.00 0.00 C ATOM 733 O GLU A 48 -4.974 -9.564 -5.959 1.00 0.00 O ATOM 734 CB GLU A 48 -5.006 -6.314 -6.095 1.00 0.00 C ATOM 735 CG GLU A 48 -6.240 -5.476 -6.388 1.00 0.00 C ATOM 736 CD GLU A 48 -6.958 -5.918 -7.648 1.00 0.00 C ATOM 737 OE1 GLU A 48 -6.271 -6.282 -8.626 1.00 0.00 O ATOM 738 OE2 GLU A 48 -8.201 -5.903 -7.653 1.00 0.00 O ATOM 0 H GLU A 48 -4.143 -6.103 -3.738 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.290 -7.603 -4.973 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.194 -5.655 -5.788 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.686 -6.807 -7.013 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.926 -5.537 -5.543 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.949 -4.430 -6.487 1.00 0.00 H new ATOM 745 N ILE A 49 -3.191 -8.665 -4.914 1.00 0.00 N ATOM 746 CA ILE A 49 -2.336 -9.825 -5.140 1.00 0.00 C ATOM 747 C ILE A 49 -2.862 -11.008 -4.341 1.00 0.00 C ATOM 748 O ILE A 49 -2.692 -12.167 -4.721 1.00 0.00 O ATOM 749 CB ILE A 49 -0.862 -9.542 -4.745 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.679 -9.511 -3.219 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.392 -8.233 -5.362 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.676 -9.970 -2.758 1.00 0.00 C ATOM 0 H ILE A 49 -2.744 -7.902 -4.406 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.356 -10.053 -6.206 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.252 -10.358 -5.134 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.848 -8.495 -2.863 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.441 -10.140 -2.759 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.643 -8.047 -5.077 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.463 -8.296 -6.448 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.019 -7.416 -5.004 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.727 -9.919 -1.670 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.842 -10.998 -3.081 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.444 -9.326 -3.188 1.00 0.00 H new ATOM 764 N LEU A 50 -3.508 -10.689 -3.227 1.00 0.00 N ATOM 765 CA LEU A 50 -4.078 -11.689 -2.346 1.00 0.00 C ATOM 766 C LEU A 50 -5.421 -12.161 -2.880 1.00 0.00 C ATOM 767 O LEU A 50 -5.779 -13.331 -2.744 1.00 0.00 O ATOM 768 CB LEU A 50 -4.227 -11.101 -0.943 1.00 0.00 C ATOM 769 CG LEU A 50 -2.905 -10.847 -0.221 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.976 -9.563 0.586 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.544 -12.029 0.669 1.00 0.00 C ATOM 0 H LEU A 50 -3.649 -9.729 -2.913 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.414 -12.552 -2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.775 -10.161 -1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.831 -11.779 -0.341 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.120 -10.735 -0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.025 -9.399 1.093 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.181 -8.725 -0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.773 -9.642 1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.599 -11.829 1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.328 -12.178 1.411 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.446 -12.927 0.059 1.00 0.00 H new ATOM 783 N LYS A 51 -6.154 -11.248 -3.512 1.00 0.00 N ATOM 784 CA LYS A 51 -7.446 -11.588 -4.091 1.00 0.00 C ATOM 785 C LYS A 51 -7.271 -12.669 -5.155 1.00 0.00 C ATOM 786 O LYS A 51 -8.215 -13.383 -5.493 1.00 0.00 O ATOM 787 CB LYS A 51 -8.102 -10.345 -4.700 1.00 0.00 C ATOM 788 CG LYS A 51 -9.379 -9.925 -3.993 1.00 0.00 C ATOM 789 CD LYS A 51 -9.084 -9.091 -2.757 1.00 0.00 C ATOM 790 CE LYS A 51 -10.315 -8.332 -2.288 1.00 0.00 C ATOM 791 NZ LYS A 51 -10.366 -8.219 -0.804 1.00 0.00 N ATOM 0 H LYS A 51 -5.876 -10.274 -3.635 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.095 -11.969 -3.303 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.392 -9.519 -4.672 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.324 -10.539 -5.749 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.004 -9.353 -4.678 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.947 -10.811 -3.708 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.728 -9.739 -1.956 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.282 -8.386 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.316 -7.335 -2.728 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.212 -8.839 -2.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.131 -7.570 -0.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.544 -9.157 -0.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.459 -7.852 -0.452 1.00 0.00 H new ATOM 805 N ALA A 52 -6.048 -12.783 -5.673 1.00 0.00 N ATOM 806 CA ALA A 52 -5.734 -13.774 -6.691 1.00 0.00 C ATOM 807 C ALA A 52 -4.303 -14.280 -6.538 1.00 0.00 C ATOM 808 O ALA A 52 -3.422 -13.932 -7.325 1.00 0.00 O ATOM 809 CB ALA A 52 -5.944 -13.189 -8.079 1.00 0.00 C ATOM 0 H ALA A 52 -5.259 -12.197 -5.400 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.408 -14.621 -6.561 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.705 -13.941 -8.831 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.984 -12.881 -8.191 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.294 -12.324 -8.212 1.00 0.00 H new