USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 490 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 67 HIS : no HD1:sc= -2.69 K(o=-1.7,f=0.57) USER MOD Set 1.2: A 69 THR OG1 : rot -1:sc= 0.985 USER MOD Set 2.1: A 20 MET CE :methyl 180:sc= -0.146 (180deg=0) USER MOD Set 2.2: A 24 THR OG1 : rot 95:sc= 0.366 USER MOD Single : A 7 LYS NZ :NH3+ 136:sc= 0.463 (180deg=0.0423) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.546 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= -6.08! C(o=-6.1!,f=-18!) USER MOD Single : A 31 ASN : amide:sc= -1.55 K(o=-1.6,f=-0.78) USER MOD Single : A 33 HIS : no HD1:sc= -1.94 K(o=-1.9,f=-0.12) USER MOD Single : A 38 LYS NZ :NH3+ 153:sc= -0.243 (180deg=-0.943) USER MOD Single : A 41 SER OG : rot 140:sc= 0.0146! USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 86:sc= 0.193 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.596 K(o=-0.6,f=-14!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N GLY A 6 9.407 -4.144 -5.831 1.00 0.00 N ATOM 90 CA GLY A 6 8.240 -4.931 -6.205 1.00 0.00 C ATOM 91 C GLY A 6 7.647 -4.498 -7.526 1.00 0.00 C ATOM 92 O GLY A 6 8.055 -3.487 -8.099 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.519 -5.983 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.483 -4.845 -5.425 1.00 0.00 H new ATOM 96 N LYS A 7 6.669 -5.258 -8.004 1.00 0.00 N ATOM 97 CA LYS A 7 6.004 -4.948 -9.260 1.00 0.00 C ATOM 98 C LYS A 7 5.405 -3.540 -9.206 1.00 0.00 C ATOM 99 O LYS A 7 4.948 -3.092 -8.150 1.00 0.00 O ATOM 100 CB LYS A 7 4.947 -6.012 -9.556 1.00 0.00 C ATOM 101 CG LYS A 7 4.359 -5.904 -10.950 1.00 0.00 C ATOM 102 CD LYS A 7 3.547 -7.141 -11.317 1.00 0.00 C ATOM 103 CE LYS A 7 4.210 -7.930 -12.436 1.00 0.00 C ATOM 104 NZ LYS A 7 3.415 -9.130 -12.820 1.00 0.00 N ATOM 0 H LYS A 7 6.319 -6.095 -7.538 1.00 0.00 H new ATOM 0 HA LYS A 7 6.727 -4.960 -10.075 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.391 -7.000 -9.432 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.144 -5.930 -8.823 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.723 -5.021 -11.009 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.162 -5.768 -11.674 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.434 -7.777 -10.439 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.545 -6.842 -11.625 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.338 -7.287 -13.306 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.206 -8.241 -12.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.376 -9.204 -13.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.863 -9.983 -12.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.450 -9.042 -12.443 1.00 0.00 H new ATOM 118 N ASN A 8 5.454 -2.829 -10.337 1.00 0.00 N ATOM 119 CA ASN A 8 4.961 -1.451 -10.405 1.00 0.00 C ATOM 120 C ASN A 8 3.557 -1.353 -11.000 1.00 0.00 C ATOM 121 O ASN A 8 2.825 -0.414 -10.712 1.00 0.00 O ATOM 122 CB ASN A 8 5.926 -0.593 -11.226 1.00 0.00 C ATOM 123 CG ASN A 8 6.951 0.114 -10.360 1.00 0.00 C ATOM 124 OD1 ASN A 8 7.841 -0.517 -9.791 1.00 0.00 O ATOM 125 ND2 ASN A 8 6.832 1.434 -10.264 1.00 0.00 N ATOM 0 H ASN A 8 5.830 -3.185 -11.216 1.00 0.00 H new ATOM 0 HA ASN A 8 4.905 -1.083 -9.380 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.440 -1.223 -11.952 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.359 0.147 -11.791 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.495 1.966 -9.701 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.078 1.915 -10.754 1.00 0.00 H new ATOM 132 N ALA A 9 3.186 -2.307 -11.829 1.00 0.00 N ATOM 133 CA ALA A 9 1.871 -2.302 -12.453 1.00 0.00 C ATOM 134 C ALA A 9 1.332 -3.719 -12.545 1.00 0.00 C ATOM 135 O ALA A 9 2.025 -4.629 -12.996 1.00 0.00 O ATOM 136 CB ALA A 9 1.940 -1.667 -13.833 1.00 0.00 C ATOM 0 H ALA A 9 3.775 -3.098 -12.089 1.00 0.00 H new ATOM 0 HA ALA A 9 1.193 -1.710 -11.838 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.948 -1.671 -14.286 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.294 -0.640 -13.744 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.628 -2.234 -14.460 1.00 0.00 H new ATOM 142 N TRP A 10 0.098 -3.905 -12.107 1.00 0.00 N ATOM 143 CA TRP A 10 -0.519 -5.222 -12.133 1.00 0.00 C ATOM 144 C TRP A 10 -1.646 -5.285 -13.161 1.00 0.00 C ATOM 145 O TRP A 10 -2.823 -5.321 -12.806 1.00 0.00 O ATOM 146 CB TRP A 10 -1.040 -5.584 -10.742 1.00 0.00 C ATOM 147 CG TRP A 10 0.056 -5.870 -9.762 1.00 0.00 C ATOM 148 CD1 TRP A 10 0.587 -7.089 -9.457 1.00 0.00 C ATOM 149 CD2 TRP A 10 0.755 -4.916 -8.960 1.00 0.00 C ATOM 150 NE1 TRP A 10 1.579 -6.947 -8.517 1.00 0.00 N ATOM 151 CE2 TRP A 10 1.703 -5.620 -8.197 1.00 0.00 C ATOM 152 CE3 TRP A 10 0.672 -3.533 -8.820 1.00 0.00 C ATOM 153 CZ2 TRP A 10 2.562 -4.983 -7.303 1.00 0.00 C ATOM 154 CZ3 TRP A 10 1.523 -2.898 -7.931 1.00 0.00 C ATOM 155 CH2 TRP A 10 2.458 -3.624 -7.185 1.00 0.00 C ATOM 0 H TRP A 10 -0.495 -3.165 -11.731 1.00 0.00 H new ATOM 0 HA TRP A 10 0.239 -5.948 -12.427 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.652 -4.765 -10.365 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.688 -6.457 -10.819 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.274 -8.027 -9.890 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.133 -7.706 -8.121 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.044 -2.965 -9.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.283 -5.542 -6.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.464 -1.826 -7.812 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.111 -3.101 -6.502 1.00 0.00 H new ATOM 166 N PRO A 11 -1.296 -5.313 -14.459 1.00 0.00 N ATOM 167 CA PRO A 11 -2.286 -5.387 -15.537 1.00 0.00 C ATOM 168 C PRO A 11 -3.140 -6.643 -15.431 1.00 0.00 C ATOM 169 O PRO A 11 -4.333 -6.627 -15.735 1.00 0.00 O ATOM 170 CB PRO A 11 -1.440 -5.416 -16.817 1.00 0.00 C ATOM 171 CG PRO A 11 -0.072 -5.812 -16.375 1.00 0.00 C ATOM 172 CD PRO A 11 0.082 -5.290 -14.976 1.00 0.00 C ATOM 0 HA PRO A 11 -2.987 -4.552 -15.507 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.842 -6.128 -17.538 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.429 -4.441 -17.304 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.048 -6.895 -16.402 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.687 -5.391 -17.034 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.746 -5.918 -14.382 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.500 -4.284 -14.965 1.00 0.00 H new ATOM 179 N GLU A 12 -2.519 -7.731 -14.990 1.00 0.00 N ATOM 180 CA GLU A 12 -3.219 -8.999 -14.834 1.00 0.00 C ATOM 181 C GLU A 12 -4.333 -8.900 -13.792 1.00 0.00 C ATOM 182 O GLU A 12 -5.168 -9.798 -13.683 1.00 0.00 O ATOM 183 CB GLU A 12 -2.238 -10.102 -14.452 1.00 0.00 C ATOM 184 CG GLU A 12 -1.638 -9.927 -13.073 1.00 0.00 C ATOM 185 CD GLU A 12 -0.211 -9.420 -13.123 1.00 0.00 C ATOM 186 OE1 GLU A 12 0.065 -8.508 -13.932 1.00 0.00 O ATOM 187 OE2 GLU A 12 0.629 -9.933 -12.355 1.00 0.00 O ATOM 0 H GLU A 12 -1.532 -7.760 -14.734 1.00 0.00 H new ATOM 0 HA GLU A 12 -3.678 -9.245 -15.792 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.749 -11.064 -14.498 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.434 -10.133 -15.188 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.249 -9.229 -12.500 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.664 -10.880 -12.545 1.00 0.00 H new ATOM 194 N LEU A 13 -4.349 -7.808 -13.027 1.00 0.00 N ATOM 195 CA LEU A 13 -5.372 -7.616 -12.010 1.00 0.00 C ATOM 196 C LEU A 13 -6.639 -7.028 -12.622 1.00 0.00 C ATOM 197 O LEU A 13 -7.729 -7.176 -12.073 1.00 0.00 O ATOM 198 CB LEU A 13 -4.859 -6.709 -10.884 1.00 0.00 C ATOM 199 CG LEU A 13 -3.845 -7.357 -9.939 1.00 0.00 C ATOM 200 CD1 LEU A 13 -3.460 -6.393 -8.828 1.00 0.00 C ATOM 201 CD2 LEU A 13 -4.405 -8.650 -9.361 1.00 0.00 C ATOM 0 H LEU A 13 -3.669 -7.051 -13.094 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.611 -8.592 -11.587 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.403 -5.825 -11.330 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.712 -6.367 -10.297 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.947 -7.598 -10.508 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.738 -6.871 -8.166 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.017 -5.497 -9.262 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.349 -6.120 -8.259 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.671 -9.097 -8.691 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.318 -8.435 -8.806 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.627 -9.344 -10.171 1.00 0.00 H new ATOM 213 N VAL A 14 -6.492 -6.369 -13.771 1.00 0.00 N ATOM 214 CA VAL A 14 -7.632 -5.767 -14.455 1.00 0.00 C ATOM 215 C VAL A 14 -8.704 -6.813 -14.746 1.00 0.00 C ATOM 216 O VAL A 14 -8.484 -7.742 -15.523 1.00 0.00 O ATOM 217 CB VAL A 14 -7.205 -5.099 -15.779 1.00 0.00 C ATOM 218 CG1 VAL A 14 -8.383 -4.390 -16.431 1.00 0.00 C ATOM 219 CG2 VAL A 14 -6.059 -4.126 -15.549 1.00 0.00 C ATOM 0 H VAL A 14 -5.598 -6.240 -14.245 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.039 -5.005 -13.790 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.859 -5.882 -16.454 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.058 -3.927 -17.363 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.172 -5.112 -16.641 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.764 -3.622 -15.757 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.775 -3.668 -16.496 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.375 -3.351 -14.851 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.205 -4.661 -15.135 1.00 0.00 H new ATOM 229 N GLY A 15 -9.861 -6.664 -14.111 1.00 0.00 N ATOM 230 CA GLY A 15 -10.943 -7.607 -14.310 1.00 0.00 C ATOM 231 C GLY A 15 -11.209 -8.449 -13.077 1.00 0.00 C ATOM 232 O GLY A 15 -12.222 -9.146 -13.002 1.00 0.00 O ATOM 0 H GLY A 15 -10.068 -5.906 -13.461 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.849 -7.065 -14.579 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.702 -8.261 -15.148 1.00 0.00 H new ATOM 236 N LYS A 16 -10.304 -8.381 -12.105 1.00 0.00 N ATOM 237 CA LYS A 16 -10.457 -9.140 -10.868 1.00 0.00 C ATOM 238 C LYS A 16 -11.058 -8.267 -9.770 1.00 0.00 C ATOM 239 O LYS A 16 -11.032 -7.041 -9.858 1.00 0.00 O ATOM 240 CB LYS A 16 -9.107 -9.700 -10.416 1.00 0.00 C ATOM 241 CG LYS A 16 -8.990 -11.207 -10.579 1.00 0.00 C ATOM 242 CD LYS A 16 -9.684 -11.948 -9.442 1.00 0.00 C ATOM 243 CE LYS A 16 -10.727 -12.928 -9.960 1.00 0.00 C ATOM 244 NZ LYS A 16 -12.066 -12.680 -9.356 1.00 0.00 N ATOM 0 H LYS A 16 -9.460 -7.810 -12.149 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.136 -9.971 -11.059 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.313 -9.218 -10.987 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.948 -9.442 -9.369 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.429 -11.506 -11.531 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.938 -11.490 -10.610 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.942 -12.485 -8.852 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.160 -11.228 -8.776 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.796 -12.846 -11.045 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.411 -13.947 -9.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.750 -13.367 -9.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.005 -12.783 -8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.379 -11.716 -9.590 1.00 0.00 H new ATOM 258 N SER A 17 -11.605 -8.904 -8.739 1.00 0.00 N ATOM 259 CA SER A 17 -12.215 -8.178 -7.630 1.00 0.00 C ATOM 260 C SER A 17 -11.204 -7.251 -6.968 1.00 0.00 C ATOM 261 O SER A 17 -10.034 -7.599 -6.817 1.00 0.00 O ATOM 262 CB SER A 17 -12.770 -9.152 -6.589 1.00 0.00 C ATOM 263 OG SER A 17 -11.744 -9.608 -5.722 1.00 0.00 O ATOM 0 H SER A 17 -11.638 -9.919 -8.648 1.00 0.00 H new ATOM 0 HA SER A 17 -13.032 -7.581 -8.034 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.551 -8.662 -6.008 1.00 0.00 H new ATOM 0 HB3 SER A 17 -13.232 -10.002 -7.091 1.00 0.00 H new ATOM 0 HG SER A 17 -12.123 -10.228 -5.064 1.00 0.00 H new ATOM 269 N GLY A 18 -11.667 -6.074 -6.559 1.00 0.00 N ATOM 270 CA GLY A 18 -10.790 -5.118 -5.906 1.00 0.00 C ATOM 271 C GLY A 18 -10.015 -5.741 -4.761 1.00 0.00 C ATOM 272 O GLY A 18 -8.880 -5.350 -4.483 1.00 0.00 O ATOM 0 H GLY A 18 -12.633 -5.765 -6.668 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.091 -4.711 -6.637 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.381 -4.283 -5.530 1.00 0.00 H new ATOM 276 N ASN A 19 -10.627 -6.719 -4.098 1.00 0.00 N ATOM 277 CA ASN A 19 -9.983 -7.397 -2.979 1.00 0.00 C ATOM 278 C ASN A 19 -8.830 -8.264 -3.470 1.00 0.00 C ATOM 279 O ASN A 19 -7.731 -8.227 -2.914 1.00 0.00 O ATOM 280 CB ASN A 19 -10.995 -8.253 -2.209 1.00 0.00 C ATOM 281 CG ASN A 19 -11.081 -7.863 -0.745 1.00 0.00 C ATOM 282 OD1 ASN A 19 -11.953 -7.092 -0.347 1.00 0.00 O ATOM 283 ND2 ASN A 19 -10.170 -8.394 0.062 1.00 0.00 N ATOM 0 H ASN A 19 -11.564 -7.058 -4.316 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.587 -6.637 -2.305 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.978 -8.151 -2.668 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.714 -9.303 -2.287 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.175 -8.167 1.056 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.465 -9.029 -0.312 1.00 0.00 H new ATOM 290 N MET A 20 -9.086 -9.043 -4.516 1.00 0.00 N ATOM 291 CA MET A 20 -8.059 -9.908 -5.079 1.00 0.00 C ATOM 292 C MET A 20 -6.913 -9.071 -5.628 1.00 0.00 C ATOM 293 O MET A 20 -5.750 -9.466 -5.558 1.00 0.00 O ATOM 294 CB MET A 20 -8.646 -10.786 -6.186 1.00 0.00 C ATOM 295 CG MET A 20 -7.829 -12.039 -6.464 1.00 0.00 C ATOM 296 SD MET A 20 -6.569 -11.783 -7.728 1.00 0.00 S ATOM 297 CE MET A 20 -5.236 -12.794 -7.088 1.00 0.00 C ATOM 0 H MET A 20 -9.989 -9.092 -4.987 1.00 0.00 H new ATOM 0 HA MET A 20 -7.678 -10.554 -4.288 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.659 -11.077 -5.909 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.721 -10.200 -7.102 1.00 0.00 H new ATOM 0 HG2 MET A 20 -7.351 -12.368 -5.541 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.497 -12.840 -6.780 1.00 0.00 H new ATOM 0 HE1 MET A 20 -4.381 -12.739 -7.762 1.00 0.00 H new ATOM 0 HE2 MET A 20 -4.945 -12.431 -6.103 1.00 0.00 H new ATOM 0 HE3 MET A 20 -5.570 -13.829 -7.009 1.00 0.00 H new ATOM 307 N ALA A 21 -7.254 -7.903 -6.164 1.00 0.00 N ATOM 308 CA ALA A 21 -6.257 -6.998 -6.713 1.00 0.00 C ATOM 309 C ALA A 21 -5.336 -6.483 -5.619 1.00 0.00 C ATOM 310 O ALA A 21 -4.127 -6.716 -5.654 1.00 0.00 O ATOM 311 CB ALA A 21 -6.928 -5.839 -7.428 1.00 0.00 C ATOM 0 H ALA A 21 -8.214 -7.564 -6.229 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.656 -7.551 -7.435 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.167 -5.172 -7.833 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.545 -6.221 -8.241 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.554 -5.291 -6.724 1.00 0.00 H new ATOM 317 N ALA A 22 -5.911 -5.799 -4.630 1.00 0.00 N ATOM 318 CA ALA A 22 -5.124 -5.272 -3.521 1.00 0.00 C ATOM 319 C ALA A 22 -4.266 -6.372 -2.921 1.00 0.00 C ATOM 320 O ALA A 22 -3.091 -6.167 -2.612 1.00 0.00 O ATOM 321 CB ALA A 22 -6.029 -4.663 -2.459 1.00 0.00 C ATOM 0 H ALA A 22 -6.910 -5.599 -4.576 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.472 -4.486 -3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.421 -4.276 -1.641 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.608 -3.850 -2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.707 -5.426 -2.077 1.00 0.00 H new ATOM 327 N ALA A 23 -4.863 -7.550 -2.774 1.00 0.00 N ATOM 328 CA ALA A 23 -4.157 -8.699 -2.233 1.00 0.00 C ATOM 329 C ALA A 23 -2.939 -9.020 -3.087 1.00 0.00 C ATOM 330 O ALA A 23 -1.840 -9.202 -2.571 1.00 0.00 O ATOM 331 CB ALA A 23 -5.088 -9.900 -2.158 1.00 0.00 C ATOM 0 H ALA A 23 -5.835 -7.731 -3.023 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.818 -8.460 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.547 -10.755 -1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.934 -9.665 -1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.451 -10.142 -3.157 1.00 0.00 H new ATOM 337 N THR A 24 -3.143 -9.074 -4.398 1.00 0.00 N ATOM 338 CA THR A 24 -2.058 -9.364 -5.327 1.00 0.00 C ATOM 339 C THR A 24 -0.953 -8.322 -5.211 1.00 0.00 C ATOM 340 O THR A 24 0.226 -8.658 -5.231 1.00 0.00 O ATOM 341 CB THR A 24 -2.583 -9.411 -6.763 1.00 0.00 C ATOM 342 OG1 THR A 24 -3.755 -10.209 -6.854 1.00 0.00 O ATOM 343 CG2 THR A 24 -1.575 -9.966 -7.746 1.00 0.00 C ATOM 0 H THR A 24 -4.049 -8.921 -4.841 1.00 0.00 H new ATOM 0 HA THR A 24 -1.644 -10.339 -5.069 1.00 0.00 H new ATOM 0 HB THR A 24 -2.796 -8.374 -7.023 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.547 -9.636 -6.788 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.008 -9.973 -8.746 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.681 -9.342 -7.742 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.309 -10.983 -7.459 1.00 0.00 H new ATOM 351 N VAL A 25 -1.339 -7.059 -5.085 1.00 0.00 N ATOM 352 CA VAL A 25 -0.365 -5.982 -4.964 1.00 0.00 C ATOM 353 C VAL A 25 0.422 -6.098 -3.667 1.00 0.00 C ATOM 354 O VAL A 25 1.650 -6.169 -3.680 1.00 0.00 O ATOM 355 CB VAL A 25 -1.044 -4.594 -5.032 1.00 0.00 C ATOM 356 CG1 VAL A 25 -0.020 -3.473 -4.930 1.00 0.00 C ATOM 357 CG2 VAL A 25 -1.865 -4.465 -6.308 1.00 0.00 C ATOM 0 H VAL A 25 -2.313 -6.756 -5.064 1.00 0.00 H new ATOM 0 HA VAL A 25 0.320 -6.077 -5.806 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.716 -4.505 -4.179 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.528 -2.510 -4.981 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.513 -3.552 -3.983 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.690 -3.553 -5.753 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.336 -3.483 -6.340 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.213 -4.583 -7.174 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.634 -5.237 -6.325 1.00 0.00 H new ATOM 367 N GLU A 26 -0.286 -6.110 -2.548 1.00 0.00 N ATOM 368 CA GLU A 26 0.358 -6.206 -1.248 1.00 0.00 C ATOM 369 C GLU A 26 1.084 -7.538 -1.074 1.00 0.00 C ATOM 370 O GLU A 26 2.002 -7.647 -0.262 1.00 0.00 O ATOM 371 CB GLU A 26 -0.677 -6.007 -0.141 1.00 0.00 C ATOM 372 CG GLU A 26 -1.231 -4.594 -0.098 1.00 0.00 C ATOM 373 CD GLU A 26 -2.714 -4.551 0.210 1.00 0.00 C ATOM 374 OE1 GLU A 26 -3.189 -5.424 0.966 1.00 0.00 O ATOM 375 OE2 GLU A 26 -3.400 -3.641 -0.304 1.00 0.00 O ATOM 0 H GLU A 26 -1.304 -6.055 -2.514 1.00 0.00 H new ATOM 0 HA GLU A 26 1.109 -5.419 -1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.498 -6.709 -0.287 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.223 -6.243 0.821 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.692 -4.021 0.656 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.050 -4.109 -1.057 1.00 0.00 H new ATOM 382 N ARG A 27 0.677 -8.551 -1.836 1.00 0.00 N ATOM 383 CA ARG A 27 1.311 -9.864 -1.748 1.00 0.00 C ATOM 384 C ARG A 27 2.546 -9.940 -2.644 1.00 0.00 C ATOM 385 O ARG A 27 3.640 -10.252 -2.176 1.00 0.00 O ATOM 386 CB ARG A 27 0.324 -10.970 -2.124 1.00 0.00 C ATOM 387 CG ARG A 27 0.571 -12.278 -1.391 1.00 0.00 C ATOM 388 CD ARG A 27 -0.429 -12.483 -0.263 1.00 0.00 C ATOM 389 NE ARG A 27 -1.715 -12.970 -0.755 1.00 0.00 N ATOM 390 CZ ARG A 27 -2.535 -13.750 -0.052 1.00 0.00 C ATOM 391 NH1 ARG A 27 -2.219 -14.122 1.182 1.00 0.00 N ATOM 392 NH2 ARG A 27 -3.679 -14.156 -0.586 1.00 0.00 N ATOM 0 H ARG A 27 -0.082 -8.489 -2.515 1.00 0.00 H new ATOM 0 HA ARG A 27 1.625 -10.010 -0.714 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.689 -10.629 -1.911 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.382 -11.148 -3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.503 -13.108 -2.094 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.583 -12.284 -0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.023 -13.194 0.457 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.576 -11.542 0.267 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.003 -12.696 -1.694 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.342 -13.811 1.600 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.853 -14.719 1.713 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.929 -13.871 -1.533 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.309 -14.753 -0.050 1.00 0.00 H new ATOM 406 N GLU A 28 2.369 -9.652 -3.933 1.00 0.00 N ATOM 407 CA GLU A 28 3.484 -9.688 -4.877 1.00 0.00 C ATOM 408 C GLU A 28 4.503 -8.611 -4.537 1.00 0.00 C ATOM 409 O GLU A 28 5.704 -8.794 -4.730 1.00 0.00 O ATOM 410 CB GLU A 28 2.994 -9.501 -6.319 1.00 0.00 C ATOM 411 CG GLU A 28 2.626 -10.804 -7.012 1.00 0.00 C ATOM 412 CD GLU A 28 2.485 -10.643 -8.513 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.174 -9.519 -8.962 1.00 0.00 O ATOM 414 OE2 GLU A 28 2.688 -11.639 -9.240 1.00 0.00 O ATOM 0 H GLU A 28 1.472 -9.393 -4.344 1.00 0.00 H new ATOM 0 HA GLU A 28 3.956 -10.667 -4.796 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.125 -8.843 -6.316 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.771 -9.000 -6.896 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.389 -11.553 -6.800 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.689 -11.179 -6.600 1.00 0.00 H new ATOM 421 N ASN A 29 4.013 -7.488 -4.022 1.00 0.00 N ATOM 422 CA ASN A 29 4.876 -6.377 -3.647 1.00 0.00 C ATOM 423 C ASN A 29 4.599 -5.954 -2.210 1.00 0.00 C ATOM 424 O ASN A 29 3.949 -4.938 -1.961 1.00 0.00 O ATOM 425 CB ASN A 29 4.662 -5.203 -4.603 1.00 0.00 C ATOM 426 CG ASN A 29 5.534 -4.010 -4.265 1.00 0.00 C ATOM 427 OD1 ASN A 29 5.975 -3.852 -3.122 1.00 0.00 O ATOM 428 ND2 ASN A 29 5.789 -3.166 -5.264 1.00 0.00 N ATOM 0 H ASN A 29 3.020 -7.325 -3.855 1.00 0.00 H new ATOM 0 HA ASN A 29 5.915 -6.698 -3.716 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.874 -5.526 -5.622 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.615 -4.902 -4.575 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.372 -2.345 -5.102 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.401 -3.341 -6.191 1.00 0.00 H new ATOM 435 N ARG A 30 5.105 -6.743 -1.271 1.00 0.00 N ATOM 436 CA ARG A 30 4.923 -6.470 0.149 1.00 0.00 C ATOM 437 C ARG A 30 5.533 -5.128 0.560 1.00 0.00 C ATOM 438 O ARG A 30 5.421 -4.728 1.719 1.00 0.00 O ATOM 439 CB ARG A 30 5.537 -7.599 0.982 1.00 0.00 C ATOM 440 CG ARG A 30 4.523 -8.339 1.841 1.00 0.00 C ATOM 441 CD ARG A 30 4.793 -9.834 1.868 1.00 0.00 C ATOM 442 NE ARG A 30 3.796 -10.555 2.658 1.00 0.00 N ATOM 443 CZ ARG A 30 3.229 -11.702 2.284 1.00 0.00 C ATOM 444 NH1 ARG A 30 3.565 -12.281 1.137 1.00 0.00 N ATOM 445 NH2 ARG A 30 2.322 -12.276 3.064 1.00 0.00 N ATOM 0 H ARG A 30 5.648 -7.583 -1.469 1.00 0.00 H new ATOM 0 HA ARG A 30 3.851 -6.415 0.337 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.023 -8.310 0.314 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.313 -7.184 1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.551 -7.946 2.857 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.519 -8.157 1.457 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.797 -10.220 0.849 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.785 -10.016 2.282 1.00 0.00 H new ATOM 0 HE ARG A 30 3.516 -10.154 3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.263 -11.848 0.533 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.125 -13.159 0.861 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.060 -11.840 3.948 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.887 -13.154 2.780 1.00 0.00 H new ATOM 459 N ASN A 31 6.176 -4.431 -0.377 1.00 0.00 N ATOM 460 CA ASN A 31 6.786 -3.144 -0.070 1.00 0.00 C ATOM 461 C ASN A 31 5.809 -1.991 -0.312 1.00 0.00 C ATOM 462 O ASN A 31 6.146 -0.830 -0.084 1.00 0.00 O ATOM 463 CB ASN A 31 8.051 -2.944 -0.903 1.00 0.00 C ATOM 464 CG ASN A 31 8.755 -1.638 -0.587 1.00 0.00 C ATOM 465 OD1 ASN A 31 9.613 -1.578 0.294 1.00 0.00 O ATOM 466 ND2 ASN A 31 8.396 -0.582 -1.309 1.00 0.00 N ATOM 0 H ASN A 31 6.286 -4.735 -1.345 1.00 0.00 H new ATOM 0 HA ASN A 31 7.051 -3.145 0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.735 -3.774 -0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.792 -2.967 -1.962 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.836 0.323 -1.143 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.680 -0.676 -2.030 1.00 0.00 H new ATOM 473 N VAL A 32 4.603 -2.312 -0.778 1.00 0.00 N ATOM 474 CA VAL A 32 3.596 -1.293 -1.050 1.00 0.00 C ATOM 475 C VAL A 32 2.202 -1.770 -0.651 1.00 0.00 C ATOM 476 O VAL A 32 2.002 -2.946 -0.350 1.00 0.00 O ATOM 477 CB VAL A 32 3.596 -0.897 -2.541 1.00 0.00 C ATOM 478 CG1 VAL A 32 4.997 -0.499 -2.980 1.00 0.00 C ATOM 479 CG2 VAL A 32 3.067 -2.033 -3.406 1.00 0.00 C ATOM 0 H VAL A 32 4.302 -3.267 -0.974 1.00 0.00 H new ATOM 0 HA VAL A 32 3.854 -0.420 -0.450 1.00 0.00 H new ATOM 0 HB VAL A 32 2.933 -0.041 -2.668 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.983 -0.222 -4.034 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.337 0.349 -2.386 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.676 -1.339 -2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.077 -1.729 -4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.698 -2.912 -3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.046 -2.272 -3.108 1.00 0.00 H new ATOM 489 N HIS A 33 1.243 -0.849 -0.650 1.00 0.00 N ATOM 490 CA HIS A 33 -0.135 -1.179 -0.292 1.00 0.00 C ATOM 491 C HIS A 33 -1.106 -0.590 -1.314 1.00 0.00 C ATOM 492 O HIS A 33 -0.882 0.503 -1.837 1.00 0.00 O ATOM 493 CB HIS A 33 -0.447 -0.693 1.135 1.00 0.00 C ATOM 494 CG HIS A 33 -1.352 0.503 1.217 1.00 0.00 C ATOM 495 ND1 HIS A 33 -2.717 0.402 1.386 1.00 0.00 N ATOM 496 CD2 HIS A 33 -1.077 1.828 1.178 1.00 0.00 C ATOM 497 CE1 HIS A 33 -3.241 1.613 1.449 1.00 0.00 C ATOM 498 NE2 HIS A 33 -2.267 2.494 1.325 1.00 0.00 N ATOM 0 H HIS A 33 1.393 0.130 -0.892 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.257 -2.262 -0.307 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.903 -1.513 1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.492 -0.454 1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.103 2.277 1.054 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.288 1.843 1.580 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.381 3.508 1.337 1.00 0.00 H new ATOM 507 N ALA A 34 -2.166 -1.331 -1.619 1.00 0.00 N ATOM 508 CA ALA A 34 -3.143 -0.882 -2.598 1.00 0.00 C ATOM 509 C ALA A 34 -4.449 -0.458 -1.945 1.00 0.00 C ATOM 510 O ALA A 34 -4.960 -1.128 -1.048 1.00 0.00 O ATOM 511 CB ALA A 34 -3.398 -1.974 -3.624 1.00 0.00 C ATOM 0 H ALA A 34 -2.368 -2.240 -1.204 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.728 -0.007 -3.098 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.131 -1.626 -4.351 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.467 -2.217 -4.135 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.779 -2.863 -3.122 1.00 0.00 H new ATOM 517 N ILE A 35 -4.988 0.661 -2.419 1.00 0.00 N ATOM 518 CA ILE A 35 -6.243 1.190 -1.905 1.00 0.00 C ATOM 519 C ILE A 35 -7.390 0.870 -2.855 1.00 0.00 C ATOM 520 O ILE A 35 -7.486 1.439 -3.946 1.00 0.00 O ATOM 521 CB ILE A 35 -6.175 2.714 -1.709 1.00 0.00 C ATOM 522 CG1 ILE A 35 -4.904 3.102 -0.953 1.00 0.00 C ATOM 523 CG2 ILE A 35 -7.411 3.211 -0.974 1.00 0.00 C ATOM 524 CD1 ILE A 35 -4.554 4.569 -1.074 1.00 0.00 C ATOM 0 H ILE A 35 -4.571 1.221 -3.163 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.417 0.715 -0.939 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.146 3.188 -2.690 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.027 2.852 0.101 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.072 2.506 -1.327 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.347 4.291 -0.844 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.301 2.968 -1.554 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.471 2.731 0.003 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.642 4.773 -0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.399 4.821 -2.123 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.369 5.172 -0.673 1.00 0.00 H new ATOM 536 N VAL A 36 -8.263 -0.038 -2.439 1.00 0.00 N ATOM 537 CA VAL A 36 -9.398 -0.422 -3.255 1.00 0.00 C ATOM 538 C VAL A 36 -10.512 0.606 -3.142 1.00 0.00 C ATOM 539 O VAL A 36 -11.015 0.884 -2.053 1.00 0.00 O ATOM 540 CB VAL A 36 -9.930 -1.806 -2.848 1.00 0.00 C ATOM 541 CG1 VAL A 36 -11.065 -2.245 -3.765 1.00 0.00 C ATOM 542 CG2 VAL A 36 -8.807 -2.832 -2.849 1.00 0.00 C ATOM 0 H VAL A 36 -8.204 -0.520 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 36 -9.059 -0.469 -4.290 1.00 0.00 H new ATOM 0 HB VAL A 36 -10.326 -1.733 -1.835 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -11.423 -3.227 -3.456 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -11.881 -1.525 -3.704 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -10.703 -2.298 -4.792 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.203 -3.805 -2.558 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.376 -2.899 -3.848 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -8.036 -2.528 -2.141 1.00 0.00 H new ATOM 552 N LEU A 37 -10.876 1.174 -4.281 1.00 0.00 N ATOM 553 CA LEU A 37 -11.915 2.187 -4.339 1.00 0.00 C ATOM 554 C LEU A 37 -12.651 2.113 -5.667 1.00 0.00 C ATOM 555 O LEU A 37 -12.132 1.569 -6.638 1.00 0.00 O ATOM 556 CB LEU A 37 -11.300 3.574 -4.169 1.00 0.00 C ATOM 557 CG LEU A 37 -9.909 3.742 -4.785 1.00 0.00 C ATOM 558 CD1 LEU A 37 -10.014 3.945 -6.291 1.00 0.00 C ATOM 559 CD2 LEU A 37 -9.176 4.903 -4.131 1.00 0.00 C ATOM 0 H LEU A 37 -10.462 0.947 -5.185 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.624 2.006 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -11.970 4.310 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -11.240 3.801 -3.105 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.336 2.833 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.016 4.063 -6.713 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.499 3.079 -6.742 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.603 4.839 -6.497 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.189 5.009 -4.580 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.743 5.822 -4.280 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -9.070 4.711 -3.063 1.00 0.00 H new ATOM 571 N LYS A 38 -13.858 2.657 -5.710 1.00 0.00 N ATOM 572 CA LYS A 38 -14.656 2.634 -6.931 1.00 0.00 C ATOM 573 C LYS A 38 -14.395 3.859 -7.802 1.00 0.00 C ATOM 574 O LYS A 38 -13.881 4.877 -7.336 1.00 0.00 O ATOM 575 CB LYS A 38 -16.145 2.557 -6.586 1.00 0.00 C ATOM 576 CG LYS A 38 -16.636 3.733 -5.758 1.00 0.00 C ATOM 577 CD LYS A 38 -18.142 3.909 -5.875 1.00 0.00 C ATOM 578 CE LYS A 38 -18.850 3.518 -4.587 1.00 0.00 C ATOM 579 NZ LYS A 38 -18.337 4.282 -3.415 1.00 0.00 N ATOM 0 H LYS A 38 -14.307 3.118 -4.918 1.00 0.00 H new ATOM 0 HA LYS A 38 -14.363 1.750 -7.497 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -16.722 2.507 -7.509 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -16.336 1.633 -6.040 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -16.367 3.581 -4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -16.136 4.644 -6.086 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -18.370 4.947 -6.116 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -18.518 3.300 -6.697 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -19.920 3.693 -4.694 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -18.718 2.451 -4.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -19.083 4.353 -2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -17.513 3.791 -3.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -18.057 5.237 -3.718 1.00 0.00 H new ATOM 593 N GLU A 39 -14.775 3.749 -9.073 1.00 0.00 N ATOM 594 CA GLU A 39 -14.604 4.831 -10.039 1.00 0.00 C ATOM 595 C GLU A 39 -15.104 6.163 -9.483 1.00 0.00 C ATOM 596 O GLU A 39 -16.265 6.286 -9.092 1.00 0.00 O ATOM 597 CB GLU A 39 -15.354 4.498 -11.332 1.00 0.00 C ATOM 598 CG GLU A 39 -14.817 5.223 -12.555 1.00 0.00 C ATOM 599 CD GLU A 39 -13.973 4.325 -13.437 1.00 0.00 C ATOM 600 OE1 GLU A 39 -12.931 3.832 -12.958 1.00 0.00 O ATOM 601 OE2 GLU A 39 -14.356 4.112 -14.607 1.00 0.00 O ATOM 0 H GLU A 39 -15.208 2.911 -9.461 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.538 4.929 -10.246 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.301 3.423 -11.506 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -16.407 4.749 -11.205 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -15.651 5.617 -13.135 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -14.220 6.077 -12.234 1.00 0.00 H new ATOM 608 N GLY A 40 -14.225 7.161 -9.462 1.00 0.00 N ATOM 609 CA GLY A 40 -14.605 8.469 -8.964 1.00 0.00 C ATOM 610 C GLY A 40 -14.110 8.733 -7.554 1.00 0.00 C ATOM 611 O GLY A 40 -14.241 9.848 -7.047 1.00 0.00 O ATOM 0 H GLY A 40 -13.259 7.087 -9.780 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.210 9.235 -9.631 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.691 8.558 -8.985 1.00 0.00 H new ATOM 615 N SER A 41 -13.545 7.714 -6.915 1.00 0.00 N ATOM 616 CA SER A 41 -13.036 7.855 -5.557 1.00 0.00 C ATOM 617 C SER A 41 -11.841 8.804 -5.519 1.00 0.00 C ATOM 618 O SER A 41 -11.559 9.502 -6.492 1.00 0.00 O ATOM 619 CB SER A 41 -12.638 6.489 -4.995 1.00 0.00 C ATOM 620 OG SER A 41 -12.125 6.603 -3.678 1.00 0.00 O ATOM 0 H SER A 41 -13.428 6.783 -7.316 1.00 0.00 H new ATOM 0 HA SER A 41 -13.830 8.276 -4.940 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.504 5.827 -4.994 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.889 6.032 -5.641 1.00 0.00 H new ATOM 0 HG SER A 41 -12.458 5.860 -3.132 1.00 0.00 H new ATOM 626 N ALA A 42 -11.138 8.817 -4.392 1.00 0.00 N ATOM 627 CA ALA A 42 -9.972 9.667 -4.226 1.00 0.00 C ATOM 628 C ALA A 42 -8.814 9.140 -5.059 1.00 0.00 C ATOM 629 O ALA A 42 -8.076 8.252 -4.632 1.00 0.00 O ATOM 630 CB ALA A 42 -9.583 9.753 -2.755 1.00 0.00 C ATOM 0 H ALA A 42 -11.359 8.244 -3.578 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.217 10.671 -4.574 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.708 10.393 -2.647 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -10.411 10.171 -2.183 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -9.351 8.756 -2.381 1.00 0.00 H new ATOM 636 N MET A 43 -8.671 9.680 -6.260 1.00 0.00 N ATOM 637 CA MET A 43 -7.619 9.254 -7.155 1.00 0.00 C ATOM 638 C MET A 43 -6.741 10.412 -7.570 1.00 0.00 C ATOM 639 O MET A 43 -7.012 11.102 -8.553 1.00 0.00 O ATOM 640 CB MET A 43 -8.206 8.555 -8.383 1.00 0.00 C ATOM 641 CG MET A 43 -7.189 7.732 -9.152 1.00 0.00 C ATOM 642 SD MET A 43 -6.250 8.720 -10.333 1.00 0.00 S ATOM 643 CE MET A 43 -6.151 7.588 -11.716 1.00 0.00 C ATOM 0 H MET A 43 -9.273 10.414 -6.633 1.00 0.00 H new ATOM 0 HA MET A 43 -6.994 8.542 -6.616 1.00 0.00 H new ATOM 0 HB2 MET A 43 -9.023 7.906 -8.067 1.00 0.00 H new ATOM 0 HB3 MET A 43 -8.634 9.305 -9.049 1.00 0.00 H new ATOM 0 HG2 MET A 43 -6.501 7.262 -8.449 1.00 0.00 H new ATOM 0 HG3 MET A 43 -7.702 6.929 -9.682 1.00 0.00 H new ATOM 0 HE1 MET A 43 -5.597 8.056 -12.530 1.00 0.00 H new ATOM 0 HE2 MET A 43 -5.639 6.677 -11.405 1.00 0.00 H new ATOM 0 HE3 MET A 43 -7.156 7.341 -12.056 1.00 0.00 H new ATOM 653 N THR A 44 -5.677 10.610 -6.808 1.00 0.00 N ATOM 654 CA THR A 44 -4.739 11.676 -7.087 1.00 0.00 C ATOM 655 C THR A 44 -3.766 11.246 -8.174 1.00 0.00 C ATOM 656 O THR A 44 -3.482 10.053 -8.328 1.00 0.00 O ATOM 657 CB THR A 44 -3.973 12.068 -5.821 1.00 0.00 C ATOM 658 OG1 THR A 44 -2.973 11.111 -5.523 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.859 12.202 -4.600 1.00 0.00 C ATOM 0 H THR A 44 -5.445 10.044 -5.992 1.00 0.00 H new ATOM 0 HA THR A 44 -5.299 12.544 -7.434 1.00 0.00 H new ATOM 0 HB THR A 44 -3.535 13.042 -6.040 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.156 11.327 -6.019 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.252 12.482 -3.739 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.611 12.971 -4.779 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.353 11.250 -4.402 1.00 0.00 H new ATOM 667 N LYS A 45 -3.262 12.225 -8.920 1.00 0.00 N ATOM 668 CA LYS A 45 -2.315 11.967 -9.996 1.00 0.00 C ATOM 669 C LYS A 45 -0.911 11.765 -9.442 1.00 0.00 C ATOM 670 O LYS A 45 -0.073 11.111 -10.064 1.00 0.00 O ATOM 671 CB LYS A 45 -2.318 13.120 -10.990 1.00 0.00 C ATOM 672 CG LYS A 45 -3.367 12.990 -12.083 1.00 0.00 C ATOM 673 CD LYS A 45 -3.504 14.279 -12.880 1.00 0.00 C ATOM 674 CE LYS A 45 -4.383 15.291 -12.162 1.00 0.00 C ATOM 675 NZ LYS A 45 -3.766 16.647 -12.138 1.00 0.00 N ATOM 0 H LYS A 45 -3.497 13.210 -8.796 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.622 11.055 -10.508 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.484 14.052 -10.450 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.333 13.191 -11.452 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.097 12.174 -12.753 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.328 12.732 -11.638 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.517 14.709 -13.049 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.928 14.058 -13.860 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.354 15.343 -12.655 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.562 14.956 -11.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.397 17.307 -11.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.851 16.604 -11.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -3.618 16.979 -13.113 1.00 0.00 H new ATOM 689 N ASP A 46 -0.662 12.335 -8.266 1.00 0.00 N ATOM 690 CA ASP A 46 0.639 12.226 -7.612 1.00 0.00 C ATOM 691 C ASP A 46 1.140 10.786 -7.634 1.00 0.00 C ATOM 692 O ASP A 46 0.358 9.852 -7.805 1.00 0.00 O ATOM 693 CB ASP A 46 0.548 12.727 -6.168 1.00 0.00 C ATOM 694 CG ASP A 46 1.111 14.124 -6.002 1.00 0.00 C ATOM 695 OD1 ASP A 46 0.654 15.038 -6.721 1.00 0.00 O ATOM 696 OD2 ASP A 46 2.008 14.306 -5.153 1.00 0.00 O ATOM 0 H ASP A 46 -1.348 12.880 -7.744 1.00 0.00 H new ATOM 0 HA ASP A 46 1.349 12.845 -8.161 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.494 12.718 -5.849 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.087 12.041 -5.514 1.00 0.00 H new ATOM 701 N PHE A 47 2.447 10.615 -7.465 1.00 0.00 N ATOM 702 CA PHE A 47 3.049 9.286 -7.476 1.00 0.00 C ATOM 703 C PHE A 47 3.414 8.822 -6.066 1.00 0.00 C ATOM 704 O PHE A 47 4.010 9.566 -5.287 1.00 0.00 O ATOM 705 CB PHE A 47 4.286 9.282 -8.370 1.00 0.00 C ATOM 706 CG PHE A 47 4.986 7.960 -8.403 1.00 0.00 C ATOM 707 CD1 PHE A 47 4.549 6.958 -9.250 1.00 0.00 C ATOM 708 CD2 PHE A 47 6.063 7.709 -7.570 1.00 0.00 C ATOM 709 CE1 PHE A 47 5.175 5.730 -9.269 1.00 0.00 C ATOM 710 CE2 PHE A 47 6.691 6.481 -7.583 1.00 0.00 C ATOM 711 CZ PHE A 47 6.246 5.490 -8.433 1.00 0.00 C ATOM 0 H PHE A 47 3.108 11.378 -7.319 1.00 0.00 H new ATOM 0 HA PHE A 47 2.313 8.587 -7.874 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.994 9.557 -9.384 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.981 10.045 -8.020 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.708 7.139 -9.903 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.415 8.482 -6.903 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.827 4.956 -9.938 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.530 6.296 -6.929 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.735 4.527 -8.444 1.00 0.00 H new ATOM 721 N ARG A 48 3.043 7.584 -5.750 1.00 0.00 N ATOM 722 CA ARG A 48 3.316 7.002 -4.437 1.00 0.00 C ATOM 723 C ARG A 48 3.557 5.495 -4.549 1.00 0.00 C ATOM 724 O ARG A 48 2.643 4.728 -4.855 1.00 0.00 O ATOM 725 CB ARG A 48 2.151 7.273 -3.485 1.00 0.00 C ATOM 726 CG ARG A 48 2.035 8.727 -3.053 1.00 0.00 C ATOM 727 CD ARG A 48 1.208 8.865 -1.787 1.00 0.00 C ATOM 728 NE ARG A 48 1.758 8.073 -0.688 1.00 0.00 N ATOM 729 CZ ARG A 48 2.319 8.591 0.404 1.00 0.00 C ATOM 730 NH1 ARG A 48 2.410 9.906 0.564 1.00 0.00 N ATOM 731 NH2 ARG A 48 2.794 7.784 1.343 1.00 0.00 N ATOM 0 H ARG A 48 2.550 6.961 -6.389 1.00 0.00 H new ATOM 0 HA ARG A 48 4.218 7.468 -4.040 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.222 6.972 -3.969 1.00 0.00 H new ATOM 0 HB3 ARG A 48 2.266 6.649 -2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.030 9.139 -2.886 1.00 0.00 H new ATOM 0 HG3 ARG A 48 1.579 9.310 -3.853 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.166 9.914 -1.493 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.184 8.548 -1.986 1.00 0.00 H new ATOM 0 HE ARG A 48 1.709 7.057 -0.762 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.048 10.533 -0.154 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.842 10.289 1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.729 6.773 1.227 1.00 0.00 H new ATOM 0 HH22 ARG A 48 3.225 8.175 2.181 1.00 0.00 H new ATOM 745 N CYS A 49 4.799 5.085 -4.315 1.00 0.00 N ATOM 746 CA CYS A 49 5.180 3.675 -4.396 1.00 0.00 C ATOM 747 C CYS A 49 4.336 2.797 -3.480 1.00 0.00 C ATOM 748 O CYS A 49 3.843 1.751 -3.897 1.00 0.00 O ATOM 749 CB CYS A 49 6.659 3.507 -4.044 1.00 0.00 C ATOM 750 SG CYS A 49 7.484 2.158 -4.946 1.00 0.00 S ATOM 0 H CYS A 49 5.565 5.711 -4.066 1.00 0.00 H new ATOM 0 HA CYS A 49 5.003 3.353 -5.422 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.180 4.442 -4.252 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.749 3.323 -2.973 1.00 0.00 H new ATOM 0 HG CYS A 49 8.731 2.094 -4.585 1.00 0.00 H new ATOM 755 N ASP A 50 4.174 3.213 -2.233 1.00 0.00 N ATOM 756 CA ASP A 50 3.399 2.430 -1.279 1.00 0.00 C ATOM 757 C ASP A 50 1.898 2.625 -1.472 1.00 0.00 C ATOM 758 O ASP A 50 1.099 2.076 -0.714 1.00 0.00 O ATOM 759 CB ASP A 50 3.788 2.794 0.155 1.00 0.00 C ATOM 760 CG ASP A 50 3.591 4.268 0.455 1.00 0.00 C ATOM 761 OD1 ASP A 50 4.085 5.105 -0.328 1.00 0.00 O ATOM 762 OD2 ASP A 50 2.945 4.583 1.475 1.00 0.00 O ATOM 0 H ASP A 50 4.564 4.079 -1.860 1.00 0.00 H new ATOM 0 HA ASP A 50 3.629 1.380 -1.461 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.193 2.202 0.851 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.832 2.529 0.323 1.00 0.00 H new ATOM 767 N ARG A 51 1.509 3.392 -2.490 1.00 0.00 N ATOM 768 CA ARG A 51 0.098 3.624 -2.747 1.00 0.00 C ATOM 769 C ARG A 51 -0.285 3.184 -4.149 1.00 0.00 C ATOM 770 O ARG A 51 0.099 3.808 -5.137 1.00 0.00 O ATOM 771 CB ARG A 51 -0.254 5.099 -2.558 1.00 0.00 C ATOM 772 CG ARG A 51 -1.733 5.335 -2.295 1.00 0.00 C ATOM 773 CD ARG A 51 -2.134 6.768 -2.607 1.00 0.00 C ATOM 774 NE ARG A 51 -2.096 7.055 -4.039 1.00 0.00 N ATOM 775 CZ ARG A 51 -1.950 8.278 -4.547 1.00 0.00 C ATOM 776 NH1 ARG A 51 -1.811 9.328 -3.745 1.00 0.00 N ATOM 777 NH2 ARG A 51 -1.942 8.452 -5.861 1.00 0.00 N ATOM 0 H ARG A 51 2.145 3.855 -3.139 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.466 3.029 -2.029 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.324 5.500 -1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.043 5.653 -3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.325 4.650 -2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.958 5.112 -1.252 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.139 6.952 -2.228 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.466 7.452 -2.084 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.187 6.273 -4.688 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.816 9.201 -2.733 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.700 10.261 -4.141 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.048 7.650 -6.482 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.830 9.388 -6.251 1.00 0.00 H new ATOM 791 N VAL A 52 -1.059 2.112 -4.222 1.00 0.00 N ATOM 792 CA VAL A 52 -1.526 1.591 -5.496 1.00 0.00 C ATOM 793 C VAL A 52 -3.030 1.797 -5.596 1.00 0.00 C ATOM 794 O VAL A 52 -3.782 1.310 -4.755 1.00 0.00 O ATOM 795 CB VAL A 52 -1.192 0.091 -5.655 1.00 0.00 C ATOM 796 CG1 VAL A 52 -1.737 -0.454 -6.969 1.00 0.00 C ATOM 797 CG2 VAL A 52 0.311 -0.128 -5.567 1.00 0.00 C ATOM 0 H VAL A 52 -1.378 1.584 -3.409 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.017 2.130 -6.295 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.672 -0.453 -4.841 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.488 -1.512 -7.055 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.820 -0.333 -6.992 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.294 0.092 -7.801 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.531 -1.189 -5.681 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.807 0.433 -6.359 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.673 0.216 -4.598 1.00 0.00 H new ATOM 807 N TRP A 53 -3.468 2.526 -6.615 1.00 0.00 N ATOM 808 CA TRP A 53 -4.891 2.798 -6.786 1.00 0.00 C ATOM 809 C TRP A 53 -5.592 1.587 -7.379 1.00 0.00 C ATOM 810 O TRP A 53 -5.157 1.042 -8.394 1.00 0.00 O ATOM 811 CB TRP A 53 -5.119 3.997 -7.723 1.00 0.00 C ATOM 812 CG TRP A 53 -4.927 5.366 -7.126 1.00 0.00 C ATOM 813 CD1 TRP A 53 -4.377 6.453 -7.749 1.00 0.00 C ATOM 814 CD2 TRP A 53 -5.301 5.808 -5.819 1.00 0.00 C ATOM 815 NE1 TRP A 53 -4.404 7.545 -6.913 1.00 0.00 N ATOM 816 CE2 TRP A 53 -4.954 7.168 -5.715 1.00 0.00 C ATOM 817 CE3 TRP A 53 -5.893 5.183 -4.730 1.00 0.00 C ATOM 818 CZ2 TRP A 53 -5.183 7.909 -4.560 1.00 0.00 C ATOM 819 CZ3 TRP A 53 -6.121 5.917 -3.580 1.00 0.00 C ATOM 820 CH2 TRP A 53 -5.765 7.268 -3.502 1.00 0.00 C ATOM 0 H TRP A 53 -2.866 2.936 -7.329 1.00 0.00 H new ATOM 0 HA TRP A 53 -5.300 3.026 -5.801 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -4.444 3.898 -8.573 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.135 3.935 -8.114 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -3.979 6.454 -8.753 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -4.070 8.480 -7.146 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.171 4.141 -4.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -4.911 8.953 -4.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.582 5.439 -2.728 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -5.953 7.814 -2.590 1.00 0.00 H new ATOM 831 N VAL A 54 -6.676 1.168 -6.739 1.00 0.00 N ATOM 832 CA VAL A 54 -7.435 0.027 -7.206 1.00 0.00 C ATOM 833 C VAL A 54 -8.877 0.441 -7.478 1.00 0.00 C ATOM 834 O VAL A 54 -9.761 0.246 -6.644 1.00 0.00 O ATOM 835 CB VAL A 54 -7.382 -1.114 -6.172 1.00 0.00 C ATOM 836 CG1 VAL A 54 -8.398 -2.205 -6.490 1.00 0.00 C ATOM 837 CG2 VAL A 54 -5.979 -1.693 -6.101 1.00 0.00 C ATOM 0 H VAL A 54 -7.046 1.605 -5.895 1.00 0.00 H new ATOM 0 HA VAL A 54 -6.994 -0.336 -8.134 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.642 -0.698 -5.199 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.332 -2.993 -5.740 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -9.402 -1.780 -6.483 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.187 -2.623 -7.475 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.954 -2.498 -5.367 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.697 -2.084 -7.078 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.278 -0.912 -5.807 1.00 0.00 H new ATOM 847 N ILE A 55 -9.095 1.040 -8.646 1.00 0.00 N ATOM 848 CA ILE A 55 -10.417 1.509 -9.039 1.00 0.00 C ATOM 849 C ILE A 55 -11.272 0.369 -9.561 1.00 0.00 C ATOM 850 O ILE A 55 -10.864 -0.383 -10.448 1.00 0.00 O ATOM 851 CB ILE A 55 -10.324 2.615 -10.109 1.00 0.00 C ATOM 852 CG1 ILE A 55 -9.343 3.703 -9.663 1.00 0.00 C ATOM 853 CG2 ILE A 55 -11.697 3.214 -10.383 1.00 0.00 C ATOM 854 CD1 ILE A 55 -8.726 4.470 -10.813 1.00 0.00 C ATOM 0 H ILE A 55 -8.367 1.212 -9.339 1.00 0.00 H new ATOM 0 HA ILE A 55 -10.887 1.922 -8.147 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.955 2.171 -11.034 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.862 4.402 -9.008 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -8.548 3.245 -9.075 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.610 3.993 -11.141 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.370 2.434 -10.740 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -12.096 3.645 -9.465 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.042 5.224 -10.422 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -8.178 3.782 -11.457 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.513 4.957 -11.389 1.00 0.00 H new ATOM 866 N VAL A 56 -12.462 0.247 -8.991 1.00 0.00 N ATOM 867 CA VAL A 56 -13.387 -0.797 -9.380 1.00 0.00 C ATOM 868 C VAL A 56 -14.729 -0.218 -9.808 1.00 0.00 C ATOM 869 O VAL A 56 -15.072 0.913 -9.462 1.00 0.00 O ATOM 870 CB VAL A 56 -13.612 -1.798 -8.230 1.00 0.00 C ATOM 871 CG1 VAL A 56 -12.319 -2.526 -7.886 1.00 0.00 C ATOM 872 CG2 VAL A 56 -14.177 -1.086 -7.010 1.00 0.00 C ATOM 0 H VAL A 56 -12.807 0.863 -8.255 1.00 0.00 H new ATOM 0 HA VAL A 56 -12.939 -1.318 -10.226 1.00 0.00 H new ATOM 0 HB VAL A 56 -14.338 -2.542 -8.558 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -12.502 -3.227 -7.072 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -11.964 -3.070 -8.761 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.564 -1.802 -7.579 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -14.330 -1.807 -6.207 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -13.477 -0.318 -6.680 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -15.129 -0.622 -7.268 1.00 0.00 H new ATOM 882 N ASN A 57 -15.486 -1.011 -10.557 1.00 0.00 N ATOM 883 CA ASN A 57 -16.797 -0.591 -11.031 1.00 0.00 C ATOM 884 C ASN A 57 -17.863 -0.860 -9.976 1.00 0.00 C ATOM 885 O ASN A 57 -17.549 -1.211 -8.839 1.00 0.00 O ATOM 886 CB ASN A 57 -17.146 -1.316 -12.333 1.00 0.00 C ATOM 887 CG ASN A 57 -17.172 -2.823 -12.168 1.00 0.00 C ATOM 888 OD1 ASN A 57 -17.249 -3.337 -11.052 1.00 0.00 O ATOM 889 ND2 ASN A 57 -17.108 -3.542 -13.284 1.00 0.00 N ATOM 0 H ASN A 57 -15.213 -1.949 -10.849 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.766 0.482 -11.222 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -18.120 -0.975 -12.685 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.418 -1.050 -13.100 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -17.122 -4.561 -13.236 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -17.045 -3.075 -14.189 1.00 0.00 H new ATOM 896 N ASP A 58 -19.122 -0.684 -10.357 1.00 0.00 N ATOM 897 CA ASP A 58 -20.236 -0.899 -9.442 1.00 0.00 C ATOM 898 C ASP A 58 -20.245 -2.328 -8.896 1.00 0.00 C ATOM 899 O ASP A 58 -20.860 -2.600 -7.866 1.00 0.00 O ATOM 900 CB ASP A 58 -21.561 -0.612 -10.150 1.00 0.00 C ATOM 901 CG ASP A 58 -21.753 0.863 -10.442 1.00 0.00 C ATOM 902 OD1 ASP A 58 -20.886 1.451 -11.123 1.00 0.00 O ATOM 903 OD2 ASP A 58 -22.768 1.431 -9.988 1.00 0.00 O ATOM 0 H ASP A 58 -19.397 -0.392 -11.295 1.00 0.00 H new ATOM 0 HA ASP A 58 -20.113 -0.214 -8.603 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -21.599 -1.172 -11.084 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -22.385 -0.967 -9.531 1.00 0.00 H new ATOM 908 N HIS A 59 -19.577 -3.240 -9.599 1.00 0.00 N ATOM 909 CA HIS A 59 -19.532 -4.642 -9.189 1.00 0.00 C ATOM 910 C HIS A 59 -18.275 -4.964 -8.384 1.00 0.00 C ATOM 911 O HIS A 59 -17.958 -6.133 -8.163 1.00 0.00 O ATOM 912 CB HIS A 59 -19.594 -5.549 -10.418 1.00 0.00 C ATOM 913 CG HIS A 59 -20.936 -5.565 -11.078 1.00 0.00 C ATOM 914 ND1 HIS A 59 -21.228 -4.831 -12.209 1.00 0.00 N ATOM 915 CD2 HIS A 59 -22.073 -6.227 -10.758 1.00 0.00 C ATOM 916 CE1 HIS A 59 -22.485 -5.040 -12.555 1.00 0.00 C ATOM 917 NE2 HIS A 59 -23.020 -5.884 -11.691 1.00 0.00 N ATOM 0 H HIS A 59 -19.060 -3.034 -10.454 1.00 0.00 H new ATOM 0 HA HIS A 59 -20.396 -4.820 -8.549 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -18.846 -5.221 -11.140 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -19.330 -6.565 -10.124 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -22.210 -6.900 -9.924 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -22.990 -4.596 -13.400 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -23.981 -6.225 -11.713 1.00 0.00 H new ATOM 926 N GLY A 60 -17.558 -3.934 -7.948 1.00 0.00 N ATOM 927 CA GLY A 60 -16.346 -4.162 -7.183 1.00 0.00 C ATOM 928 C GLY A 60 -15.263 -4.819 -8.018 1.00 0.00 C ATOM 929 O GLY A 60 -14.363 -5.466 -7.482 1.00 0.00 O ATOM 0 H GLY A 60 -17.791 -2.954 -8.108 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.978 -3.212 -6.794 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -16.573 -4.792 -6.323 1.00 0.00 H new ATOM 933 N VAL A 61 -15.350 -4.642 -9.334 1.00 0.00 N ATOM 934 CA VAL A 61 -14.374 -5.209 -10.253 1.00 0.00 C ATOM 935 C VAL A 61 -13.328 -4.162 -10.604 1.00 0.00 C ATOM 936 O VAL A 61 -13.662 -3.005 -10.824 1.00 0.00 O ATOM 937 CB VAL A 61 -15.044 -5.709 -11.548 1.00 0.00 C ATOM 938 CG1 VAL A 61 -14.038 -6.428 -12.431 1.00 0.00 C ATOM 939 CG2 VAL A 61 -16.224 -6.615 -11.230 1.00 0.00 C ATOM 0 H VAL A 61 -16.091 -4.107 -9.787 1.00 0.00 H new ATOM 0 HA VAL A 61 -13.903 -6.058 -9.758 1.00 0.00 H new ATOM 0 HB VAL A 61 -15.418 -4.842 -12.093 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -14.532 -6.773 -13.339 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -13.231 -5.744 -12.694 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -13.629 -7.284 -11.894 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -16.682 -6.956 -12.159 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -15.878 -7.476 -10.658 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -16.959 -6.063 -10.645 1.00 0.00 H new ATOM 949 N VAL A 62 -12.061 -4.558 -10.639 1.00 0.00 N ATOM 950 CA VAL A 62 -10.994 -3.617 -10.956 1.00 0.00 C ATOM 951 C VAL A 62 -10.956 -3.309 -12.446 1.00 0.00 C ATOM 952 O VAL A 62 -10.683 -4.184 -13.270 1.00 0.00 O ATOM 953 CB VAL A 62 -9.619 -4.133 -10.499 1.00 0.00 C ATOM 954 CG1 VAL A 62 -8.540 -3.088 -10.757 1.00 0.00 C ATOM 955 CG2 VAL A 62 -9.665 -4.510 -9.027 1.00 0.00 C ATOM 0 H VAL A 62 -11.750 -5.512 -10.454 1.00 0.00 H new ATOM 0 HA VAL A 62 -11.214 -2.700 -10.409 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.370 -5.023 -11.077 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.575 -3.472 -10.427 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.496 -2.866 -11.823 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.776 -2.178 -10.206 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -8.686 -4.874 -8.714 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -9.933 -3.635 -8.435 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -10.409 -5.292 -8.875 1.00 0.00 H new ATOM 965 N THR A 63 -11.241 -2.057 -12.779 1.00 0.00 N ATOM 966 CA THR A 63 -11.251 -1.612 -14.165 1.00 0.00 C ATOM 967 C THR A 63 -9.909 -1.002 -14.552 1.00 0.00 C ATOM 968 O THR A 63 -9.462 -1.130 -15.691 1.00 0.00 O ATOM 969 CB THR A 63 -12.362 -0.585 -14.379 1.00 0.00 C ATOM 970 OG1 THR A 63 -12.050 0.630 -13.715 1.00 0.00 O ATOM 971 CG2 THR A 63 -13.715 -1.054 -13.881 1.00 0.00 C ATOM 0 H THR A 63 -11.470 -1.328 -12.103 1.00 0.00 H new ATOM 0 HA THR A 63 -11.433 -2.481 -14.798 1.00 0.00 H new ATOM 0 HB THR A 63 -12.425 -0.441 -15.458 1.00 0.00 H new ATOM 0 HG1 THR A 63 -12.770 1.278 -13.863 1.00 0.00 H new ATOM 0 HG21 THR A 63 -14.459 -0.278 -14.063 1.00 0.00 H new ATOM 0 HG22 THR A 63 -14.002 -1.963 -14.409 1.00 0.00 H new ATOM 0 HG23 THR A 63 -13.658 -1.258 -12.812 1.00 0.00 H new ATOM 979 N SER A 64 -9.274 -0.329 -13.599 1.00 0.00 N ATOM 980 CA SER A 64 -7.989 0.307 -13.849 1.00 0.00 C ATOM 981 C SER A 64 -6.838 -0.603 -13.445 1.00 0.00 C ATOM 982 O SER A 64 -6.913 -1.307 -12.440 1.00 0.00 O ATOM 983 CB SER A 64 -7.898 1.637 -13.098 1.00 0.00 C ATOM 984 OG SER A 64 -7.879 2.731 -13.998 1.00 0.00 O ATOM 0 H SER A 64 -9.628 -0.211 -12.650 1.00 0.00 H new ATOM 0 HA SER A 64 -7.912 0.498 -14.919 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.746 1.734 -12.420 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.997 1.651 -12.485 1.00 0.00 H new ATOM 0 HG SER A 64 -7.510 3.519 -13.547 1.00 0.00 H new ATOM 990 N VAL A 65 -5.772 -0.573 -14.236 1.00 0.00 N ATOM 991 CA VAL A 65 -4.588 -1.385 -13.976 1.00 0.00 C ATOM 992 C VAL A 65 -3.947 -1.019 -12.643 1.00 0.00 C ATOM 993 O VAL A 65 -3.258 -0.003 -12.546 1.00 0.00 O ATOM 994 CB VAL A 65 -3.541 -1.199 -15.084 1.00 0.00 C ATOM 995 CG1 VAL A 65 -2.415 -2.209 -14.935 1.00 0.00 C ATOM 996 CG2 VAL A 65 -4.183 -1.293 -16.460 1.00 0.00 C ATOM 0 H VAL A 65 -5.703 0.010 -15.070 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.917 -2.424 -13.948 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.114 -0.201 -14.984 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.684 -2.059 -15.730 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.931 -2.074 -13.968 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.821 -3.219 -15.000 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.421 -1.158 -17.227 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.648 -2.272 -16.579 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -4.941 -0.517 -16.561 1.00 0.00 H new ATOM 1006 N PRO A 66 -4.135 -1.841 -11.595 1.00 0.00 N ATOM 1007 CA PRO A 66 -3.537 -1.568 -10.292 1.00 0.00 C ATOM 1008 C PRO A 66 -2.033 -1.380 -10.401 1.00 0.00 C ATOM 1009 O PRO A 66 -1.279 -2.344 -10.409 1.00 0.00 O ATOM 1010 CB PRO A 66 -3.861 -2.812 -9.461 1.00 0.00 C ATOM 1011 CG PRO A 66 -5.020 -3.451 -10.145 1.00 0.00 C ATOM 1012 CD PRO A 66 -4.909 -3.095 -11.603 1.00 0.00 C ATOM 0 HA PRO A 66 -3.923 -0.650 -9.850 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.008 -3.489 -9.417 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.109 -2.545 -8.434 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -5.003 -4.532 -10.008 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -5.961 -3.092 -9.729 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.401 -3.876 -12.169 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.890 -2.958 -12.058 1.00 0.00 H new ATOM 1019 N HIS A 67 -1.607 -0.133 -10.502 1.00 0.00 N ATOM 1020 CA HIS A 67 -0.196 0.189 -10.618 1.00 0.00 C ATOM 1021 C HIS A 67 0.212 1.229 -9.582 1.00 0.00 C ATOM 1022 O HIS A 67 -0.547 2.148 -9.269 1.00 0.00 O ATOM 1023 CB HIS A 67 0.127 0.704 -12.021 1.00 0.00 C ATOM 1024 CG HIS A 67 -0.626 1.945 -12.403 1.00 0.00 C ATOM 1025 ND1 HIS A 67 -0.401 2.627 -13.582 1.00 0.00 N ATOM 1026 CD2 HIS A 67 -1.604 2.630 -11.759 1.00 0.00 C ATOM 1027 CE1 HIS A 67 -1.204 3.675 -13.644 1.00 0.00 C ATOM 1028 NE2 HIS A 67 -1.943 3.698 -12.552 1.00 0.00 N ATOM 0 H HIS A 67 -2.224 0.679 -10.506 1.00 0.00 H new ATOM 0 HA HIS A 67 0.369 -0.725 -10.437 1.00 0.00 H new ATOM 0 HB2 HIS A 67 1.196 0.905 -12.086 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -0.094 -0.080 -12.745 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -2.036 2.381 -10.801 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -1.248 4.391 -14.452 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -2.652 4.397 -12.332 1.00 0.00 H new ATOM 1037 N ILE A 68 1.420 1.072 -9.064 1.00 0.00 N ATOM 1038 CA ILE A 68 1.974 1.981 -8.073 1.00 0.00 C ATOM 1039 C ILE A 68 1.704 3.436 -8.464 1.00 0.00 C ATOM 1040 O ILE A 68 2.264 3.949 -9.432 1.00 0.00 O ATOM 1041 CB ILE A 68 3.495 1.715 -7.913 1.00 0.00 C ATOM 1042 CG1 ILE A 68 3.753 0.868 -6.665 1.00 0.00 C ATOM 1043 CG2 ILE A 68 4.299 3.005 -7.854 1.00 0.00 C ATOM 1044 CD1 ILE A 68 4.566 -0.381 -6.931 1.00 0.00 C ATOM 0 H ILE A 68 2.046 0.308 -9.320 1.00 0.00 H new ATOM 0 HA ILE A 68 1.488 1.804 -7.114 1.00 0.00 H new ATOM 0 HB ILE A 68 3.827 1.168 -8.795 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.272 1.477 -5.925 1.00 0.00 H new ATOM 0 HG13 ILE A 68 2.797 0.581 -6.228 1.00 0.00 H new ATOM 0 HG21 ILE A 68 5.357 2.769 -7.742 1.00 0.00 H new ATOM 0 HG22 ILE A 68 4.149 3.570 -8.774 1.00 0.00 H new ATOM 0 HG23 ILE A 68 3.968 3.601 -7.004 1.00 0.00 H new ATOM 0 HD11 ILE A 68 4.707 -0.929 -5.999 1.00 0.00 H new ATOM 0 HD12 ILE A 68 4.039 -1.012 -7.647 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.538 -0.103 -7.339 1.00 0.00 H new ATOM 1056 N THR A 69 0.816 4.083 -7.715 1.00 0.00 N ATOM 1057 CA THR A 69 0.447 5.469 -7.985 1.00 0.00 C ATOM 1058 C THR A 69 -0.153 6.120 -6.741 1.00 0.00 C ATOM 1059 O THR A 69 0.536 6.954 -6.121 1.00 0.00 O ATOM 1060 CB THR A 69 -0.552 5.525 -9.148 1.00 0.00 C ATOM 1061 OG1 THR A 69 0.077 5.179 -10.368 1.00 0.00 O ATOM 1062 CG2 THR A 69 -1.195 6.884 -9.337 1.00 0.00 C ATOM 1063 OXT THR A 69 -1.310 5.794 -6.400 1.00 0.00 O ATOM 0 H THR A 69 0.338 3.669 -6.915 1.00 0.00 H new ATOM 0 HA THR A 69 1.345 6.022 -8.259 1.00 0.00 H new ATOM 0 HB THR A 69 -1.331 4.810 -8.883 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.026 4.993 -10.206 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.888 6.845 -10.177 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.737 7.159 -8.432 1.00 0.00 H new ATOM 0 HG23 THR A 69 -0.423 7.627 -9.538 1.00 0.00 H new