USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 332 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 34 GLN :FLIP amide:sc= 0.937 F(o=-3,f=2.1) USER MOD Set 1.2: A 38 TYR OH : rot -119:sc= 1.2 USER MOD Set 2.1: A 16 GLN : amide:sc= -14.1! C(o=-16!,f=-24!) USER MOD Set 2.2: A 17 MET CE :methyl -164:sc= -1.86 (180deg=-3.36!) USER MOD Single : A 13 SER OG : rot 140:sc= -2.46! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0.00918 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0749 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 73:sc= 1.28 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.02! C(o=-1!,f=-1!) USER MOD Single : A 46 THR OG1 : rot 101:sc= 1.36 USER MOD Single : A 48 GLN : amide:sc= -0.146 K(o=-0.15,f=-1.4) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 29.638 -6.988 3.368 1.00 0.00 N ATOM 75 CA ASP A 7 30.292 -7.369 4.609 1.00 0.00 C ATOM 76 C ASP A 7 31.194 -6.246 5.095 1.00 0.00 C ATOM 77 O ASP A 7 31.683 -5.447 4.298 1.00 0.00 O ATOM 78 CB ASP A 7 31.109 -8.647 4.408 1.00 0.00 C ATOM 79 CG ASP A 7 30.823 -9.690 5.470 1.00 0.00 C ATOM 80 OD1 ASP A 7 29.656 -10.123 5.577 1.00 0.00 O ATOM 81 OD2 ASP A 7 31.765 -10.075 6.194 1.00 0.00 O ATOM 0 HA ASP A 7 29.526 -7.556 5.361 1.00 0.00 H new ATOM 0 HB2 ASP A 7 30.890 -9.064 3.425 1.00 0.00 H new ATOM 0 HB3 ASP A 7 32.171 -8.402 4.421 1.00 0.00 H new ATOM 86 N PRO A 8 31.434 -6.174 6.410 1.00 0.00 N ATOM 87 CA PRO A 8 32.285 -5.149 6.989 1.00 0.00 C ATOM 88 C PRO A 8 33.424 -4.775 6.045 1.00 0.00 C ATOM 89 O PRO A 8 33.674 -3.602 5.781 1.00 0.00 O ATOM 90 CB PRO A 8 32.801 -5.835 8.250 1.00 0.00 C ATOM 91 CG PRO A 8 31.663 -6.703 8.686 1.00 0.00 C ATOM 92 CD PRO A 8 30.907 -7.092 7.434 1.00 0.00 C ATOM 0 HA PRO A 8 31.770 -4.209 7.186 1.00 0.00 H new ATOM 0 HB2 PRO A 8 33.696 -6.423 8.046 1.00 0.00 H new ATOM 0 HB3 PRO A 8 33.066 -5.109 9.019 1.00 0.00 H new ATOM 0 HG2 PRO A 8 32.029 -7.587 9.207 1.00 0.00 H new ATOM 0 HG3 PRO A 8 31.013 -6.170 9.380 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.083 -8.134 7.167 1.00 0.00 H new ATOM 0 HD3 PRO A 8 29.831 -6.974 7.563 1.00 0.00 H new ATOM 100 N ARG A 9 34.103 -5.782 5.525 1.00 0.00 N ATOM 101 CA ARG A 9 35.205 -5.562 4.599 1.00 0.00 C ATOM 102 C ARG A 9 34.878 -4.449 3.597 1.00 0.00 C ATOM 103 O ARG A 9 35.588 -3.446 3.515 1.00 0.00 O ATOM 104 CB ARG A 9 35.523 -6.859 3.851 1.00 0.00 C ATOM 105 CG ARG A 9 35.762 -8.048 4.771 1.00 0.00 C ATOM 106 CD ARG A 9 36.031 -9.323 3.988 1.00 0.00 C ATOM 107 NE ARG A 9 36.952 -10.211 4.694 1.00 0.00 N ATOM 108 CZ ARG A 9 36.584 -11.022 5.681 1.00 0.00 C ATOM 109 NH1 ARG A 9 35.321 -11.058 6.081 1.00 0.00 N ATOM 110 NH2 ARG A 9 37.482 -11.797 6.272 1.00 0.00 N ATOM 0 H ARG A 9 33.912 -6.763 5.727 1.00 0.00 H new ATOM 0 HA ARG A 9 36.075 -5.251 5.177 1.00 0.00 H new ATOM 0 HB2 ARG A 9 34.699 -7.092 3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 9 36.407 -6.705 3.232 1.00 0.00 H new ATOM 0 HG2 ARG A 9 36.609 -7.837 5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 9 34.892 -8.192 5.412 1.00 0.00 H new ATOM 0 HD2 ARG A 9 35.091 -9.844 3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 9 36.447 -9.069 3.013 1.00 0.00 H new ATOM 0 HE ARG A 9 37.933 -10.208 4.414 1.00 0.00 H new ATOM 0 HH11 ARG A 9 34.626 -10.462 5.631 1.00 0.00 H new ATOM 0 HH12 ARG A 9 35.044 -11.682 6.839 1.00 0.00 H new ATOM 0 HH21 ARG A 9 38.456 -11.771 5.970 1.00 0.00 H new ATOM 0 HH22 ARG A 9 37.199 -12.419 7.029 1.00 0.00 H new ATOM 124 N LEU A 10 33.813 -4.646 2.822 1.00 0.00 N ATOM 125 CA LEU A 10 33.407 -3.672 1.811 1.00 0.00 C ATOM 126 C LEU A 10 32.277 -2.760 2.298 1.00 0.00 C ATOM 127 O LEU A 10 32.157 -1.615 1.866 1.00 0.00 O ATOM 128 CB LEU A 10 32.995 -4.395 0.527 1.00 0.00 C ATOM 129 CG LEU A 10 34.094 -5.243 -0.134 1.00 0.00 C ATOM 130 CD1 LEU A 10 34.437 -4.687 -1.505 1.00 0.00 C ATOM 131 CD2 LEU A 10 35.347 -5.312 0.736 1.00 0.00 C ATOM 0 H LEU A 10 33.216 -5.471 2.875 1.00 0.00 H new ATOM 0 HA LEU A 10 34.266 -3.032 1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 10 32.146 -5.041 0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.650 -3.653 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 10 33.709 -6.256 -0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 10 35.216 -5.298 -1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.549 -4.702 -2.136 1.00 0.00 H new ATOM 0 HD13 LEU A 10 34.792 -3.662 -1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 10 36.103 -5.919 0.238 1.00 0.00 H new ATOM 0 HD22 LEU A 10 35.736 -4.306 0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 10 35.098 -5.760 1.698 1.00 0.00 H new ATOM 143 N ILE A 11 31.465 -3.241 3.222 1.00 0.00 N ATOM 144 CA ILE A 11 30.393 -2.412 3.748 1.00 0.00 C ATOM 145 C ILE A 11 30.964 -1.433 4.762 1.00 0.00 C ATOM 146 O ILE A 11 30.452 -0.329 4.953 1.00 0.00 O ATOM 147 CB ILE A 11 29.272 -3.245 4.398 1.00 0.00 C ATOM 148 CG1 ILE A 11 27.990 -2.414 4.503 1.00 0.00 C ATOM 149 CG2 ILE A 11 29.707 -3.737 5.766 1.00 0.00 C ATOM 150 CD1 ILE A 11 26.935 -3.031 5.398 1.00 0.00 C ATOM 0 H ILE A 11 31.523 -4.180 3.617 1.00 0.00 H new ATOM 0 HA ILE A 11 29.949 -1.874 2.911 1.00 0.00 H new ATOM 0 HB ILE A 11 29.069 -4.113 3.771 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.240 -1.423 4.881 1.00 0.00 H new ATOM 0 HG13 ILE A 11 27.573 -2.278 3.505 1.00 0.00 H new ATOM 0 HG21 ILE A 11 28.905 -4.324 6.213 1.00 0.00 H new ATOM 0 HG22 ILE A 11 30.597 -4.358 5.663 1.00 0.00 H new ATOM 0 HG23 ILE A 11 29.932 -2.883 6.405 1.00 0.00 H new ATOM 0 HD11 ILE A 11 26.057 -2.386 5.423 1.00 0.00 H new ATOM 0 HD12 ILE A 11 26.655 -4.010 5.009 1.00 0.00 H new ATOM 0 HD13 ILE A 11 27.333 -3.141 6.407 1.00 0.00 H new ATOM 162 N GLU A 12 32.061 -1.850 5.376 1.00 0.00 N ATOM 163 CA GLU A 12 32.765 -1.021 6.349 1.00 0.00 C ATOM 164 C GLU A 12 33.937 -0.287 5.696 1.00 0.00 C ATOM 165 O GLU A 12 34.047 0.935 5.790 1.00 0.00 O ATOM 166 CB GLU A 12 33.264 -1.857 7.530 1.00 0.00 C ATOM 167 CG GLU A 12 33.158 -1.149 8.871 1.00 0.00 C ATOM 168 CD GLU A 12 31.723 -0.989 9.334 1.00 0.00 C ATOM 169 OE1 GLU A 12 30.809 -1.378 8.578 1.00 0.00 O ATOM 170 OE2 GLU A 12 31.514 -0.474 10.453 1.00 0.00 O ATOM 0 H GLU A 12 32.487 -2.763 5.218 1.00 0.00 H new ATOM 0 HA GLU A 12 32.056 -0.283 6.724 1.00 0.00 H new ATOM 0 HB2 GLU A 12 32.693 -2.785 7.573 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.305 -2.131 7.355 1.00 0.00 H new ATOM 0 HG2 GLU A 12 33.717 -1.711 9.619 1.00 0.00 H new ATOM 0 HG3 GLU A 12 33.624 -0.166 8.797 1.00 0.00 H new ATOM 177 N SER A 13 34.834 -1.051 5.070 1.00 0.00 N ATOM 178 CA SER A 13 36.028 -0.487 4.442 1.00 0.00 C ATOM 179 C SER A 13 35.802 0.012 3.012 1.00 0.00 C ATOM 180 O SER A 13 36.380 1.025 2.620 1.00 0.00 O ATOM 181 CB SER A 13 37.155 -1.517 4.442 1.00 0.00 C ATOM 182 OG SER A 13 38.415 -0.891 4.613 1.00 0.00 O ATOM 0 H SER A 13 34.755 -2.064 4.985 1.00 0.00 H new ATOM 0 HA SER A 13 36.296 0.384 5.040 1.00 0.00 H new ATOM 0 HB2 SER A 13 36.992 -2.239 5.242 1.00 0.00 H new ATOM 0 HB3 SER A 13 37.145 -2.072 3.504 1.00 0.00 H new ATOM 0 HG SER A 13 38.972 -1.434 5.209 1.00 0.00 H new ATOM 188 N LEU A 14 34.991 -0.684 2.218 1.00 0.00 N ATOM 189 CA LEU A 14 34.770 -0.244 0.839 1.00 0.00 C ATOM 190 C LEU A 14 33.821 0.940 0.814 1.00 0.00 C ATOM 191 O LEU A 14 34.227 2.045 0.457 1.00 0.00 O ATOM 192 CB LEU A 14 34.267 -1.380 -0.063 1.00 0.00 C ATOM 193 CG LEU A 14 33.927 -0.957 -1.494 1.00 0.00 C ATOM 194 CD1 LEU A 14 34.925 -1.549 -2.480 1.00 0.00 C ATOM 195 CD2 LEU A 14 32.507 -1.374 -1.848 1.00 0.00 C ATOM 0 H LEU A 14 34.489 -1.529 2.492 1.00 0.00 H new ATOM 0 HA LEU A 14 35.732 0.068 0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 14 35.027 -2.160 -0.100 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.380 -1.821 0.392 1.00 0.00 H new ATOM 0 HG LEU A 14 33.991 0.129 -1.557 1.00 0.00 H new ATOM 0 HD11 LEU A 14 34.666 -1.237 -3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 14 35.928 -1.198 -2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 14 34.896 -2.637 -2.418 1.00 0.00 H new ATOM 0 HD21 LEU A 14 32.281 -1.066 -2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 14 32.415 -2.457 -1.767 1.00 0.00 H new ATOM 0 HD23 LEU A 14 31.806 -0.898 -1.162 1.00 0.00 H new ATOM 207 N SER A 15 32.564 0.725 1.199 1.00 0.00 N ATOM 208 CA SER A 15 31.589 1.810 1.226 1.00 0.00 C ATOM 209 C SER A 15 32.264 3.101 1.673 1.00 0.00 C ATOM 210 O SER A 15 32.356 4.061 0.915 1.00 0.00 O ATOM 211 CB SER A 15 30.438 1.468 2.174 1.00 0.00 C ATOM 212 OG SER A 15 29.505 0.599 1.554 1.00 0.00 O ATOM 0 H SER A 15 32.201 -0.182 1.493 1.00 0.00 H new ATOM 0 HA SER A 15 31.186 1.945 0.222 1.00 0.00 H new ATOM 0 HB2 SER A 15 30.833 0.999 3.075 1.00 0.00 H new ATOM 0 HB3 SER A 15 29.935 2.384 2.485 1.00 0.00 H new ATOM 0 HG SER A 15 28.781 0.395 2.182 1.00 0.00 H new ATOM 218 N GLN A 16 32.730 3.112 2.915 1.00 0.00 N ATOM 219 CA GLN A 16 33.404 4.282 3.467 1.00 0.00 C ATOM 220 C GLN A 16 34.281 4.958 2.412 1.00 0.00 C ATOM 221 O GLN A 16 34.514 6.164 2.469 1.00 0.00 O ATOM 222 CB GLN A 16 34.251 3.869 4.682 1.00 0.00 C ATOM 223 CG GLN A 16 35.539 4.667 4.853 1.00 0.00 C ATOM 224 CD GLN A 16 36.583 4.331 3.805 1.00 0.00 C ATOM 225 OE1 GLN A 16 36.533 3.269 3.186 1.00 0.00 O ATOM 226 NE2 GLN A 16 37.526 5.241 3.593 1.00 0.00 N ATOM 0 H GLN A 16 32.654 2.325 3.560 1.00 0.00 H new ATOM 0 HA GLN A 16 32.648 5.000 3.784 1.00 0.00 H new ATOM 0 HB2 GLN A 16 33.648 3.978 5.584 1.00 0.00 H new ATOM 0 HB3 GLN A 16 34.502 2.812 4.592 1.00 0.00 H new ATOM 0 HG2 GLN A 16 35.311 5.732 4.803 1.00 0.00 H new ATOM 0 HG3 GLN A 16 35.951 4.475 5.844 1.00 0.00 H new ATOM 0 HE21 GLN A 16 37.528 6.108 4.130 1.00 0.00 H new ATOM 0 HE22 GLN A 16 38.248 5.073 2.893 1.00 0.00 H new ATOM 235 N MET A 17 34.785 4.172 1.464 1.00 0.00 N ATOM 236 CA MET A 17 35.656 4.699 0.420 1.00 0.00 C ATOM 237 C MET A 17 34.867 5.109 -0.821 1.00 0.00 C ATOM 238 O MET A 17 35.323 5.937 -1.606 1.00 0.00 O ATOM 239 CB MET A 17 36.706 3.654 0.043 1.00 0.00 C ATOM 240 CG MET A 17 37.779 4.177 -0.897 1.00 0.00 C ATOM 241 SD MET A 17 39.018 2.927 -1.295 1.00 0.00 S ATOM 242 CE MET A 17 39.072 2.004 0.238 1.00 0.00 C ATOM 0 H MET A 17 34.605 3.170 1.398 1.00 0.00 H new ATOM 0 HA MET A 17 36.146 5.589 0.814 1.00 0.00 H new ATOM 0 HB2 MET A 17 37.181 3.285 0.952 1.00 0.00 H new ATOM 0 HB3 MET A 17 36.208 2.804 -0.425 1.00 0.00 H new ATOM 0 HG2 MET A 17 37.312 4.527 -1.818 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.269 5.037 -0.441 1.00 0.00 H new ATOM 0 HE1 MET A 17 39.972 1.389 0.261 1.00 0.00 H new ATOM 0 HE2 MET A 17 39.084 2.697 1.080 1.00 0.00 H new ATOM 0 HE3 MET A 17 38.193 1.363 0.308 1.00 0.00 H new ATOM 252 N LEU A 18 33.686 4.531 -0.991 1.00 0.00 N ATOM 253 CA LEU A 18 32.842 4.845 -2.140 1.00 0.00 C ATOM 254 C LEU A 18 32.099 6.167 -1.952 1.00 0.00 C ATOM 255 O LEU A 18 32.333 7.129 -2.683 1.00 0.00 O ATOM 256 CB LEU A 18 31.839 3.718 -2.383 1.00 0.00 C ATOM 257 CG LEU A 18 32.094 2.888 -3.639 1.00 0.00 C ATOM 258 CD1 LEU A 18 32.459 3.790 -4.809 1.00 0.00 C ATOM 259 CD2 LEU A 18 33.195 1.869 -3.384 1.00 0.00 C ATOM 0 H LEU A 18 33.289 3.843 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 18 33.494 4.946 -3.008 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.845 3.054 -1.519 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.840 4.149 -2.447 1.00 0.00 H new ATOM 0 HG LEU A 18 31.179 2.352 -3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.637 3.182 -5.696 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.641 4.483 -5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.361 4.352 -4.567 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.366 1.284 -4.288 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.113 2.387 -3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.895 1.205 -2.574 1.00 0.00 H new ATOM 271 N SER A 19 31.183 6.201 -0.986 1.00 0.00 N ATOM 272 CA SER A 19 30.379 7.396 -0.717 1.00 0.00 C ATOM 273 C SER A 19 31.180 8.506 -0.034 1.00 0.00 C ATOM 274 O SER A 19 30.610 9.510 0.395 1.00 0.00 O ATOM 275 CB SER A 19 29.172 7.029 0.147 1.00 0.00 C ATOM 276 OG SER A 19 28.726 5.713 -0.132 1.00 0.00 O ATOM 0 H SER A 19 30.977 5.412 -0.373 1.00 0.00 H new ATOM 0 HA SER A 19 30.049 7.781 -1.682 1.00 0.00 H new ATOM 0 HB2 SER A 19 29.437 7.111 1.201 1.00 0.00 H new ATOM 0 HB3 SER A 19 28.363 7.737 -0.034 1.00 0.00 H new ATOM 0 HG SER A 19 27.955 5.502 0.435 1.00 0.00 H new ATOM 282 N MET A 20 32.492 8.339 0.050 1.00 0.00 N ATOM 283 CA MET A 20 33.345 9.349 0.662 1.00 0.00 C ATOM 284 C MET A 20 34.110 10.102 -0.417 1.00 0.00 C ATOM 285 O MET A 20 34.583 11.218 -0.201 1.00 0.00 O ATOM 286 CB MET A 20 34.315 8.701 1.652 1.00 0.00 C ATOM 287 CG MET A 20 35.129 9.704 2.453 1.00 0.00 C ATOM 288 SD MET A 20 35.300 9.233 4.186 1.00 0.00 S ATOM 289 CE MET A 20 35.862 10.774 4.905 1.00 0.00 C ATOM 0 H MET A 20 32.988 7.518 -0.296 1.00 0.00 H new ATOM 0 HA MET A 20 32.720 10.055 1.209 1.00 0.00 H new ATOM 0 HB2 MET A 20 33.751 8.071 2.340 1.00 0.00 H new ATOM 0 HB3 MET A 20 34.995 8.047 1.106 1.00 0.00 H new ATOM 0 HG2 MET A 20 36.119 9.801 2.007 1.00 0.00 H new ATOM 0 HG3 MET A 20 34.654 10.683 2.392 1.00 0.00 H new ATOM 0 HE1 MET A 20 36.013 10.642 5.976 1.00 0.00 H new ATOM 0 HE2 MET A 20 36.802 11.071 4.440 1.00 0.00 H new ATOM 0 HE3 MET A 20 35.114 11.548 4.737 1.00 0.00 H new ATOM 299 N GLY A 21 34.225 9.472 -1.582 1.00 0.00 N ATOM 300 CA GLY A 21 34.933 10.077 -2.693 1.00 0.00 C ATOM 301 C GLY A 21 36.326 9.509 -2.855 1.00 0.00 C ATOM 302 O GLY A 21 37.276 10.246 -3.115 1.00 0.00 O ATOM 0 H GLY A 21 33.838 8.548 -1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 21 34.368 9.919 -3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.996 11.154 -2.539 1.00 0.00 H new ATOM 306 N PHE A 22 36.448 8.193 -2.710 1.00 0.00 N ATOM 307 CA PHE A 22 37.728 7.533 -2.849 1.00 0.00 C ATOM 308 C PHE A 22 37.557 6.246 -3.629 1.00 0.00 C ATOM 309 O PHE A 22 36.512 5.601 -3.560 1.00 0.00 O ATOM 310 CB PHE A 22 38.335 7.243 -1.477 1.00 0.00 C ATOM 311 CG PHE A 22 38.708 8.482 -0.714 1.00 0.00 C ATOM 312 CD1 PHE A 22 39.675 9.349 -1.201 1.00 0.00 C ATOM 313 CD2 PHE A 22 38.095 8.778 0.493 1.00 0.00 C ATOM 314 CE1 PHE A 22 40.020 10.488 -0.499 1.00 0.00 C ATOM 315 CE2 PHE A 22 38.437 9.915 1.200 1.00 0.00 C ATOM 316 CZ PHE A 22 39.401 10.772 0.703 1.00 0.00 C ATOM 0 H PHE A 22 35.671 7.568 -2.496 1.00 0.00 H new ATOM 0 HA PHE A 22 38.407 8.192 -3.390 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.623 6.664 -0.889 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.222 6.623 -1.605 1.00 0.00 H new ATOM 0 HD1 PHE A 22 40.164 9.131 -2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 22 37.341 8.112 0.886 1.00 0.00 H new ATOM 0 HE1 PHE A 22 40.773 11.156 -0.890 1.00 0.00 H new ATOM 0 HE2 PHE A 22 37.952 10.134 2.140 1.00 0.00 H new ATOM 0 HZ PHE A 22 39.670 11.662 1.253 1.00 0.00 H new ATOM 326 N SER A 23 38.576 5.870 -4.371 1.00 0.00 N ATOM 327 CA SER A 23 38.507 4.654 -5.150 1.00 0.00 C ATOM 328 C SER A 23 39.877 4.000 -5.224 1.00 0.00 C ATOM 329 O SER A 23 40.733 4.244 -4.373 1.00 0.00 O ATOM 330 CB SER A 23 37.990 4.950 -6.557 1.00 0.00 C ATOM 331 OG SER A 23 36.897 5.850 -6.519 1.00 0.00 O ATOM 0 H SER A 23 39.454 6.383 -4.451 1.00 0.00 H new ATOM 0 HA SER A 23 37.814 3.969 -4.662 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.793 5.373 -7.161 1.00 0.00 H new ATOM 0 HB3 SER A 23 37.684 4.021 -7.038 1.00 0.00 H new ATOM 0 HG SER A 23 36.585 6.025 -7.432 1.00 0.00 H new ATOM 337 N ASP A 24 40.095 3.190 -6.250 1.00 0.00 N ATOM 338 CA ASP A 24 41.385 2.542 -6.419 1.00 0.00 C ATOM 339 C ASP A 24 42.279 3.409 -7.294 1.00 0.00 C ATOM 340 O ASP A 24 41.989 3.629 -8.469 1.00 0.00 O ATOM 341 CB ASP A 24 41.210 1.156 -7.044 1.00 0.00 C ATOM 342 CG ASP A 24 40.373 1.194 -8.309 1.00 0.00 C ATOM 343 OD1 ASP A 24 39.136 1.329 -8.198 1.00 0.00 O ATOM 344 OD2 ASP A 24 40.955 1.089 -9.410 1.00 0.00 O ATOM 0 H ASP A 24 39.405 2.969 -6.968 1.00 0.00 H new ATOM 0 HA ASP A 24 41.852 2.418 -5.442 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.190 0.737 -7.272 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.740 0.491 -6.320 1.00 0.00 H new ATOM 349 N GLU A 25 43.353 3.917 -6.708 1.00 0.00 N ATOM 350 CA GLU A 25 44.272 4.785 -7.435 1.00 0.00 C ATOM 351 C GLU A 25 45.343 3.981 -8.158 1.00 0.00 C ATOM 352 O GLU A 25 46.532 4.289 -8.069 1.00 0.00 O ATOM 353 CB GLU A 25 44.918 5.796 -6.487 1.00 0.00 C ATOM 354 CG GLU A 25 45.028 7.194 -7.077 1.00 0.00 C ATOM 355 CD GLU A 25 46.329 7.884 -6.714 1.00 0.00 C ATOM 356 OE1 GLU A 25 47.384 7.480 -7.245 1.00 0.00 O ATOM 357 OE2 GLU A 25 46.292 8.832 -5.900 1.00 0.00 O ATOM 0 H GLU A 25 43.610 3.745 -5.736 1.00 0.00 H new ATOM 0 HA GLU A 25 43.694 5.324 -8.185 1.00 0.00 H new ATOM 0 HB2 GLU A 25 44.336 5.843 -5.567 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.914 5.444 -6.217 1.00 0.00 H new ATOM 0 HG2 GLU A 25 44.945 7.133 -8.162 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.191 7.798 -6.726 1.00 0.00 H new ATOM 364 N GLY A 26 44.911 2.956 -8.880 1.00 0.00 N ATOM 365 CA GLY A 26 45.847 2.130 -9.617 1.00 0.00 C ATOM 366 C GLY A 26 45.506 0.650 -9.583 1.00 0.00 C ATOM 367 O GLY A 26 46.293 -0.178 -10.042 1.00 0.00 O ATOM 0 H GLY A 26 43.932 2.682 -8.969 1.00 0.00 H new ATOM 0 HA2 GLY A 26 45.876 2.464 -10.654 1.00 0.00 H new ATOM 0 HA3 GLY A 26 46.847 2.274 -9.208 1.00 0.00 H new ATOM 371 N GLY A 27 44.340 0.307 -9.039 1.00 0.00 N ATOM 372 CA GLY A 27 43.945 -1.087 -8.966 1.00 0.00 C ATOM 373 C GLY A 27 44.578 -1.787 -7.786 1.00 0.00 C ATOM 374 O GLY A 27 44.844 -2.988 -7.831 1.00 0.00 O ATOM 0 H GLY A 27 43.666 0.967 -8.650 1.00 0.00 H new ATOM 0 HA2 GLY A 27 42.860 -1.154 -8.889 1.00 0.00 H new ATOM 0 HA3 GLY A 27 44.232 -1.595 -9.887 1.00 0.00 H new ATOM 378 N TRP A 28 44.816 -1.028 -6.725 1.00 0.00 N ATOM 379 CA TRP A 28 45.421 -1.572 -5.522 1.00 0.00 C ATOM 380 C TRP A 28 44.362 -1.942 -4.488 1.00 0.00 C ATOM 381 O TRP A 28 44.545 -2.888 -3.736 1.00 0.00 O ATOM 382 CB TRP A 28 46.419 -0.578 -4.919 1.00 0.00 C ATOM 383 CG TRP A 28 45.810 0.755 -4.646 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.025 1.910 -5.332 1.00 0.00 C ATOM 385 CD2 TRP A 28 44.870 1.066 -3.619 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.270 2.921 -4.796 1.00 0.00 N ATOM 387 CE2 TRP A 28 44.547 2.424 -3.745 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.268 0.320 -2.608 1.00 0.00 C ATOM 389 CZ2 TRP A 28 43.642 3.053 -2.895 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.370 0.939 -1.767 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.062 2.292 -1.913 1.00 0.00 C ATOM 0 H TRP A 28 44.598 -0.033 -6.675 1.00 0.00 H new ATOM 0 HA TRP A 28 45.955 -2.479 -5.804 1.00 0.00 H new ATOM 0 HB2 TRP A 28 46.818 -0.988 -3.991 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.261 -0.456 -5.601 1.00 0.00 H new ATOM 0 HD1 TRP A 28 46.692 2.015 -6.175 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.250 3.886 -5.126 1.00 0.00 H new ATOM 0 HE3 TRP A 28 44.502 -0.727 -2.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.406 4.101 -3.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 42.897 0.368 -0.982 1.00 0.00 H new ATOM 0 HH2 TRP A 28 42.353 2.749 -1.239 1.00 0.00 H new ATOM 402 N LEU A 29 43.251 -1.203 -4.440 1.00 0.00 N ATOM 403 CA LEU A 29 42.201 -1.495 -3.467 1.00 0.00 C ATOM 404 C LEU A 29 42.008 -2.996 -3.331 1.00 0.00 C ATOM 405 O LEU A 29 42.332 -3.580 -2.296 1.00 0.00 O ATOM 406 CB LEU A 29 40.892 -0.801 -3.861 1.00 0.00 C ATOM 407 CG LEU A 29 39.623 -1.407 -3.258 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.408 -0.885 -1.847 1.00 0.00 C ATOM 409 CD2 LEU A 29 38.415 -1.092 -4.128 1.00 0.00 C ATOM 0 H LEU A 29 43.058 -0.411 -5.053 1.00 0.00 H new ATOM 0 HA LEU A 29 42.506 -1.104 -2.496 1.00 0.00 H new ATOM 0 HB2 LEU A 29 40.951 0.246 -3.564 1.00 0.00 H new ATOM 0 HB3 LEU A 29 40.803 -0.819 -4.947 1.00 0.00 H new ATOM 0 HG LEU A 29 39.744 -2.489 -3.215 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.502 -1.325 -1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 29 40.261 -1.155 -1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.307 0.200 -1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 29 37.522 -1.531 -3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.291 -0.012 -4.200 1.00 0.00 H new ATOM 0 HD23 LEU A 29 38.566 -1.507 -5.124 1.00 0.00 H new ATOM 421 N THR A 30 41.493 -3.623 -4.376 1.00 0.00 N ATOM 422 CA THR A 30 41.282 -5.061 -4.355 1.00 0.00 C ATOM 423 C THR A 30 42.509 -5.772 -3.783 1.00 0.00 C ATOM 424 O THR A 30 42.402 -6.870 -3.239 1.00 0.00 O ATOM 425 CB THR A 30 40.982 -5.578 -5.765 1.00 0.00 C ATOM 426 OG1 THR A 30 42.121 -5.456 -6.599 1.00 0.00 O ATOM 427 CG2 THR A 30 39.840 -4.849 -6.441 1.00 0.00 C ATOM 0 H THR A 30 41.215 -3.163 -5.243 1.00 0.00 H new ATOM 0 HA THR A 30 40.425 -5.274 -3.716 1.00 0.00 H new ATOM 0 HB THR A 30 40.699 -6.622 -5.633 1.00 0.00 H new ATOM 0 HG1 THR A 30 41.909 -5.793 -7.494 1.00 0.00 H new ATOM 0 HG21 THR A 30 39.681 -5.265 -7.436 1.00 0.00 H new ATOM 0 HG22 THR A 30 38.932 -4.966 -5.849 1.00 0.00 H new ATOM 0 HG23 THR A 30 40.084 -3.790 -6.525 1.00 0.00 H new ATOM 435 N ARG A 31 43.680 -5.144 -3.921 1.00 0.00 N ATOM 436 CA ARG A 31 44.928 -5.726 -3.427 1.00 0.00 C ATOM 437 C ARG A 31 45.304 -5.209 -2.034 1.00 0.00 C ATOM 438 O ARG A 31 45.310 -5.969 -1.064 1.00 0.00 O ATOM 439 CB ARG A 31 46.070 -5.424 -4.401 1.00 0.00 C ATOM 440 CG ARG A 31 45.631 -5.329 -5.855 1.00 0.00 C ATOM 441 CD ARG A 31 46.744 -5.751 -6.804 1.00 0.00 C ATOM 442 NE ARG A 31 47.510 -6.882 -6.287 1.00 0.00 N ATOM 443 CZ ARG A 31 47.076 -8.138 -6.310 1.00 0.00 C ATOM 444 NH1 ARG A 31 45.892 -8.421 -6.834 1.00 0.00 N ATOM 445 NH2 ARG A 31 47.827 -9.112 -5.812 1.00 0.00 N ATOM 0 H ARG A 31 43.788 -4.235 -4.370 1.00 0.00 H new ATOM 0 HA ARG A 31 44.769 -6.802 -3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 31 46.542 -4.485 -4.112 1.00 0.00 H new ATOM 0 HB3 ARG A 31 46.827 -6.203 -4.310 1.00 0.00 H new ATOM 0 HG2 ARG A 31 44.757 -5.961 -6.014 1.00 0.00 H new ATOM 0 HG3 ARG A 31 45.329 -4.306 -6.079 1.00 0.00 H new ATOM 0 HD2 ARG A 31 46.314 -6.016 -7.770 1.00 0.00 H new ATOM 0 HD3 ARG A 31 47.414 -4.908 -6.974 1.00 0.00 H new ATOM 0 HE ARG A 31 48.429 -6.698 -5.886 1.00 0.00 H new ATOM 0 HH11 ARG A 31 45.314 -7.675 -7.220 1.00 0.00 H new ATOM 0 HH12 ARG A 31 45.559 -9.385 -6.851 1.00 0.00 H new ATOM 0 HH21 ARG A 31 48.740 -8.898 -5.410 1.00 0.00 H new ATOM 0 HH22 ARG A 31 47.492 -10.075 -5.831 1.00 0.00 H new ATOM 459 N LEU A 32 45.636 -3.919 -1.943 1.00 0.00 N ATOM 460 CA LEU A 32 46.035 -3.317 -0.675 1.00 0.00 C ATOM 461 C LEU A 32 45.058 -3.686 0.436 1.00 0.00 C ATOM 462 O LEU A 32 45.423 -4.410 1.364 1.00 0.00 O ATOM 463 CB LEU A 32 46.220 -1.790 -0.843 1.00 0.00 C ATOM 464 CG LEU A 32 45.311 -0.850 -0.031 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.349 -1.166 1.450 1.00 0.00 C ATOM 466 CD2 LEU A 32 45.745 0.593 -0.243 1.00 0.00 C ATOM 0 H LEU A 32 45.635 -3.274 -2.733 1.00 0.00 H new ATOM 0 HA LEU A 32 47.001 -3.721 -0.372 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.254 -1.551 -0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.085 -1.553 -1.898 1.00 0.00 H new ATOM 0 HG LEU A 32 44.290 -0.996 -0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 32 44.694 -0.479 1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 32 45.012 -2.190 1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 32 46.369 -1.057 1.819 1.00 0.00 H new ATOM 0 HD21 LEU A 32 45.099 1.256 0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 32 46.777 0.715 0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 32 45.670 0.844 -1.301 1.00 0.00 H new ATOM 478 N LEU A 33 43.820 -3.211 0.353 1.00 0.00 N ATOM 479 CA LEU A 33 42.827 -3.532 1.370 1.00 0.00 C ATOM 480 C LEU A 33 42.810 -5.036 1.637 1.00 0.00 C ATOM 481 O LEU A 33 43.097 -5.488 2.745 1.00 0.00 O ATOM 482 CB LEU A 33 41.443 -3.047 0.929 1.00 0.00 C ATOM 483 CG LEU A 33 40.904 -1.847 1.708 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.676 -0.586 1.350 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.419 -1.660 1.439 1.00 0.00 C ATOM 0 H LEU A 33 43.483 -2.609 -0.399 1.00 0.00 H new ATOM 0 HA LEU A 33 43.093 -3.021 2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.485 -2.786 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 33 40.737 -3.872 1.026 1.00 0.00 H new ATOM 0 HG LEU A 33 41.039 -2.040 2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.278 0.257 1.915 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.729 -0.722 1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.575 -0.388 0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.053 -0.801 2.002 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.261 -1.490 0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.878 -2.554 1.748 1.00 0.00 H new ATOM 497 N GLN A 34 42.473 -5.802 0.607 1.00 0.00 N ATOM 498 CA GLN A 34 42.411 -7.259 0.704 1.00 0.00 C ATOM 499 C GLN A 34 43.557 -7.826 1.549 1.00 0.00 C ATOM 500 O GLN A 34 43.418 -8.887 2.158 1.00 0.00 O ATOM 501 CB GLN A 34 42.439 -7.869 -0.694 1.00 0.00 C ATOM 502 CG GLN A 34 42.090 -9.348 -0.726 1.00 0.00 C ATOM 503 CD GLN A 34 40.837 -9.633 -1.527 1.00 0.00 C ATOM 504 OE1 GLN A 34 39.820 -8.797 -1.352 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 40.782 -10.593 -2.295 1.00 0.00 N flip ATOM 0 H GLN A 34 42.236 -5.436 -0.315 1.00 0.00 H new ATOM 0 HA GLN A 34 41.478 -7.521 1.202 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.740 -7.327 -1.331 1.00 0.00 H new ATOM 0 HB3 GLN A 34 43.432 -7.730 -1.121 1.00 0.00 H new ATOM 0 HG2 GLN A 34 42.924 -9.905 -1.152 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.955 -9.708 0.294 1.00 0.00 H new ATOM 0 HE21 GLN A 34 41.588 -11.210 -2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 34 39.931 -10.772 -2.828 1.00 0.00 H new ATOM 514 N THR A 35 44.674 -7.104 1.606 1.00 0.00 N ATOM 515 CA THR A 35 45.814 -7.544 2.409 1.00 0.00 C ATOM 516 C THR A 35 45.567 -7.168 3.863 1.00 0.00 C ATOM 517 O THR A 35 45.396 -8.030 4.726 1.00 0.00 O ATOM 518 CB THR A 35 47.108 -6.896 1.911 1.00 0.00 C ATOM 519 OG1 THR A 35 47.156 -6.891 0.495 1.00 0.00 O ATOM 520 CG2 THR A 35 48.358 -7.589 2.410 1.00 0.00 C ATOM 0 H THR A 35 44.814 -6.222 1.113 1.00 0.00 H new ATOM 0 HA THR A 35 45.921 -8.625 2.319 1.00 0.00 H new ATOM 0 HB THR A 35 47.092 -5.881 2.309 1.00 0.00 H new ATOM 0 HG1 THR A 35 46.531 -6.220 0.149 1.00 0.00 H new ATOM 0 HG21 THR A 35 49.238 -7.078 2.019 1.00 0.00 H new ATOM 0 HG22 THR A 35 48.378 -7.564 3.500 1.00 0.00 H new ATOM 0 HG23 THR A 35 48.360 -8.625 2.071 1.00 0.00 H new ATOM 528 N LYS A 36 45.546 -5.867 4.117 1.00 0.00 N ATOM 529 CA LYS A 36 45.313 -5.331 5.459 1.00 0.00 C ATOM 530 C LYS A 36 43.866 -5.560 5.925 1.00 0.00 C ATOM 531 O LYS A 36 43.274 -4.688 6.557 1.00 0.00 O ATOM 532 CB LYS A 36 45.636 -3.836 5.489 1.00 0.00 C ATOM 533 CG LYS A 36 47.126 -3.534 5.531 1.00 0.00 C ATOM 534 CD LYS A 36 47.601 -2.886 4.239 1.00 0.00 C ATOM 535 CE LYS A 36 48.659 -1.827 4.505 1.00 0.00 C ATOM 536 NZ LYS A 36 49.853 -2.007 3.633 1.00 0.00 N ATOM 0 H LYS A 36 45.689 -5.152 3.404 1.00 0.00 H new ATOM 0 HA LYS A 36 45.972 -5.864 6.144 1.00 0.00 H new ATOM 0 HB2 LYS A 36 45.203 -3.362 4.608 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.158 -3.387 6.360 1.00 0.00 H new ATOM 0 HG2 LYS A 36 47.341 -2.873 6.371 1.00 0.00 H new ATOM 0 HG3 LYS A 36 47.681 -4.457 5.702 1.00 0.00 H new ATOM 0 HD2 LYS A 36 48.007 -3.649 3.575 1.00 0.00 H new ATOM 0 HD3 LYS A 36 46.753 -2.434 3.724 1.00 0.00 H new ATOM 0 HE2 LYS A 36 48.233 -0.838 4.338 1.00 0.00 H new ATOM 0 HE3 LYS A 36 48.963 -1.871 5.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.552 -1.266 3.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 50.275 -2.941 3.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 49.568 -1.940 2.635 1.00 0.00 H new ATOM 550 N ASN A 37 43.293 -6.726 5.611 1.00 0.00 N ATOM 551 CA ASN A 37 41.924 -7.030 6.006 1.00 0.00 C ATOM 552 C ASN A 37 40.986 -5.913 5.568 1.00 0.00 C ATOM 553 O ASN A 37 40.210 -5.388 6.366 1.00 0.00 O ATOM 554 CB ASN A 37 41.841 -7.227 7.522 1.00 0.00 C ATOM 555 CG ASN A 37 40.411 -7.339 8.014 1.00 0.00 C ATOM 556 OD1 ASN A 37 39.621 -8.124 7.489 1.00 0.00 O ATOM 557 ND2 ASN A 37 40.074 -6.555 9.031 1.00 0.00 N ATOM 0 H ASN A 37 43.757 -7.468 5.087 1.00 0.00 H new ATOM 0 HA ASN A 37 41.618 -7.954 5.516 1.00 0.00 H new ATOM 0 HB2 ASN A 37 42.389 -8.128 7.799 1.00 0.00 H new ATOM 0 HB3 ASN A 37 42.330 -6.390 8.021 1.00 0.00 H new ATOM 0 HD21 ASN A 37 39.127 -6.588 9.409 1.00 0.00 H new ATOM 0 HD22 ASN A 37 40.762 -5.919 9.435 1.00 0.00 H new ATOM 564 N TYR A 38 41.080 -5.536 4.297 1.00 0.00 N ATOM 565 CA TYR A 38 40.253 -4.459 3.774 1.00 0.00 C ATOM 566 C TYR A 38 40.351 -3.267 4.708 1.00 0.00 C ATOM 567 O TYR A 38 39.370 -2.876 5.341 1.00 0.00 O ATOM 568 CB TYR A 38 38.797 -4.907 3.651 1.00 0.00 C ATOM 569 CG TYR A 38 38.605 -6.132 2.788 1.00 0.00 C ATOM 570 CD1 TYR A 38 38.889 -7.400 3.278 1.00 0.00 C ATOM 571 CD2 TYR A 38 38.129 -6.021 1.487 1.00 0.00 C ATOM 572 CE1 TYR A 38 38.706 -8.523 2.494 1.00 0.00 C ATOM 573 CE2 TYR A 38 37.945 -7.139 0.699 1.00 0.00 C ATOM 574 CZ TYR A 38 38.233 -8.388 1.206 1.00 0.00 C ATOM 575 OH TYR A 38 38.050 -9.502 0.424 1.00 0.00 O ATOM 0 H TYR A 38 41.714 -5.956 3.618 1.00 0.00 H new ATOM 0 HA TYR A 38 40.608 -4.184 2.781 1.00 0.00 H new ATOM 0 HB2 TYR A 38 38.404 -5.111 4.647 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.209 -4.088 3.238 1.00 0.00 H new ATOM 0 HD1 TYR A 38 39.258 -7.510 4.287 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.900 -5.045 1.086 1.00 0.00 H new ATOM 0 HE1 TYR A 38 38.933 -9.502 2.889 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.577 -7.036 -0.311 1.00 0.00 H new ATOM 0 HH TYR A 38 38.622 -9.442 -0.369 1.00 0.00 H new ATOM 585 N ASP A 39 41.555 -2.724 4.825 1.00 0.00 N ATOM 586 CA ASP A 39 41.804 -1.607 5.722 1.00 0.00 C ATOM 587 C ASP A 39 41.506 -0.257 5.084 1.00 0.00 C ATOM 588 O ASP A 39 41.904 0.025 3.953 1.00 0.00 O ATOM 589 CB ASP A 39 43.255 -1.633 6.203 1.00 0.00 C ATOM 590 CG ASP A 39 44.235 -1.290 5.099 1.00 0.00 C ATOM 591 OD1 ASP A 39 43.917 -1.554 3.920 1.00 0.00 O ATOM 592 OD2 ASP A 39 45.320 -0.757 5.413 1.00 0.00 O ATOM 0 H ASP A 39 42.375 -3.041 4.308 1.00 0.00 H new ATOM 0 HA ASP A 39 41.124 -1.726 6.565 1.00 0.00 H new ATOM 0 HB2 ASP A 39 43.375 -0.927 7.025 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.487 -2.623 6.597 1.00 0.00 H new ATOM 597 N ILE A 40 40.856 0.589 5.869 1.00 0.00 N ATOM 598 CA ILE A 40 40.552 1.944 5.455 1.00 0.00 C ATOM 599 C ILE A 40 41.681 2.839 5.918 1.00 0.00 C ATOM 600 O ILE A 40 42.155 3.713 5.193 1.00 0.00 O ATOM 601 CB ILE A 40 39.218 2.468 6.023 1.00 0.00 C ATOM 602 CG1 ILE A 40 38.898 1.827 7.380 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.096 2.224 5.026 1.00 0.00 C ATOM 604 CD1 ILE A 40 37.973 0.630 7.293 1.00 0.00 C ATOM 0 H ILE A 40 40.527 0.354 6.806 1.00 0.00 H new ATOM 0 HA ILE A 40 40.450 1.948 4.370 1.00 0.00 H new ATOM 0 HB ILE A 40 39.313 3.542 6.186 1.00 0.00 H new ATOM 0 HG12 ILE A 40 39.830 1.519 7.854 1.00 0.00 H new ATOM 0 HG13 ILE A 40 38.444 2.578 8.027 1.00 0.00 H new ATOM 0 HG21 ILE A 40 37.158 2.597 5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 40 38.318 2.744 4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.007 1.155 4.832 1.00 0.00 H new ATOM 0 HD11 ILE A 40 37.795 0.234 8.293 1.00 0.00 H new ATOM 0 HD12 ILE A 40 37.025 0.934 6.850 1.00 0.00 H new ATOM 0 HD13 ILE A 40 38.432 -0.141 6.674 1.00 0.00 H new ATOM 616 N GLY A 41 42.097 2.592 7.153 1.00 0.00 N ATOM 617 CA GLY A 41 43.163 3.351 7.753 1.00 0.00 C ATOM 618 C GLY A 41 44.292 3.635 6.793 1.00 0.00 C ATOM 619 O GLY A 41 44.892 4.710 6.822 1.00 0.00 O ATOM 0 H GLY A 41 41.704 1.867 7.753 1.00 0.00 H new ATOM 0 HA2 GLY A 41 42.765 4.294 8.128 1.00 0.00 H new ATOM 0 HA3 GLY A 41 43.552 2.805 8.613 1.00 0.00 H new ATOM 623 N ALA A 42 44.575 2.669 5.941 1.00 0.00 N ATOM 624 CA ALA A 42 45.638 2.806 4.956 1.00 0.00 C ATOM 625 C ALA A 42 45.075 3.194 3.602 1.00 0.00 C ATOM 626 O ALA A 42 45.753 3.825 2.791 1.00 0.00 O ATOM 627 CB ALA A 42 46.441 1.519 4.856 1.00 0.00 C ATOM 0 H ALA A 42 44.083 1.776 5.909 1.00 0.00 H new ATOM 0 HA ALA A 42 46.305 3.603 5.284 1.00 0.00 H new ATOM 0 HB1 ALA A 42 47.231 1.640 4.115 1.00 0.00 H new ATOM 0 HB2 ALA A 42 46.884 1.290 5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 42 45.784 0.703 4.556 1.00 0.00 H new ATOM 633 N ALA A 43 43.826 2.826 3.370 1.00 0.00 N ATOM 634 CA ALA A 43 43.168 3.153 2.113 1.00 0.00 C ATOM 635 C ALA A 43 43.285 4.648 1.841 1.00 0.00 C ATOM 636 O ALA A 43 43.609 5.067 0.732 1.00 0.00 O ATOM 637 CB ALA A 43 41.709 2.725 2.144 1.00 0.00 C ATOM 0 H ALA A 43 43.249 2.304 4.030 1.00 0.00 H new ATOM 0 HA ALA A 43 43.661 2.610 1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 43 41.235 2.978 1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 43 41.649 1.648 2.304 1.00 0.00 H new ATOM 0 HB3 ALA A 43 41.196 3.241 2.955 1.00 0.00 H new ATOM 643 N LEU A 44 43.037 5.445 2.878 1.00 0.00 N ATOM 644 CA LEU A 44 43.132 6.895 2.772 1.00 0.00 C ATOM 645 C LEU A 44 44.519 7.296 2.287 1.00 0.00 C ATOM 646 O LEU A 44 44.674 7.898 1.224 1.00 0.00 O ATOM 647 CB LEU A 44 42.848 7.544 4.128 1.00 0.00 C ATOM 648 CG LEU A 44 41.506 8.272 4.233 1.00 0.00 C ATOM 649 CD1 LEU A 44 40.358 7.275 4.259 1.00 0.00 C ATOM 650 CD2 LEU A 44 41.480 9.156 5.470 1.00 0.00 C ATOM 0 H LEU A 44 42.768 5.108 3.802 1.00 0.00 H new ATOM 0 HA LEU A 44 42.390 7.241 2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 44 42.886 6.773 4.897 1.00 0.00 H new ATOM 0 HB3 LEU A 44 43.646 8.253 4.348 1.00 0.00 H new ATOM 0 HG LEU A 44 41.385 8.906 3.355 1.00 0.00 H new ATOM 0 HD11 LEU A 44 39.412 7.811 4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 44 40.369 6.684 3.343 1.00 0.00 H new ATOM 0 HD13 LEU A 44 40.469 6.614 5.119 1.00 0.00 H new ATOM 0 HD21 LEU A 44 40.519 9.668 5.532 1.00 0.00 H new ATOM 0 HD22 LEU A 44 41.622 8.542 6.359 1.00 0.00 H new ATOM 0 HD23 LEU A 44 42.280 9.893 5.407 1.00 0.00 H new ATOM 662 N ASP A 45 45.521 6.966 3.090 1.00 0.00 N ATOM 663 CA ASP A 45 46.905 7.291 2.773 1.00 0.00 C ATOM 664 C ASP A 45 47.241 6.999 1.310 1.00 0.00 C ATOM 665 O ASP A 45 48.074 7.681 0.714 1.00 0.00 O ATOM 666 CB ASP A 45 47.847 6.505 3.685 1.00 0.00 C ATOM 667 CG ASP A 45 49.279 6.517 3.186 1.00 0.00 C ATOM 668 OD1 ASP A 45 49.932 7.578 3.279 1.00 0.00 O ATOM 669 OD2 ASP A 45 49.747 5.465 2.702 1.00 0.00 O ATOM 0 H ASP A 45 45.400 6.469 3.973 1.00 0.00 H new ATOM 0 HA ASP A 45 47.037 8.360 2.937 1.00 0.00 H new ATOM 0 HB2 ASP A 45 47.812 6.927 4.689 1.00 0.00 H new ATOM 0 HB3 ASP A 45 47.500 5.474 3.760 1.00 0.00 H new ATOM 674 N THR A 46 46.619 5.970 0.740 1.00 0.00 N ATOM 675 CA THR A 46 46.896 5.592 -0.646 1.00 0.00 C ATOM 676 C THR A 46 45.886 6.174 -1.639 1.00 0.00 C ATOM 677 O THR A 46 46.263 6.590 -2.735 1.00 0.00 O ATOM 678 CB THR A 46 46.935 4.070 -0.780 1.00 0.00 C ATOM 679 OG1 THR A 46 45.627 3.534 -0.837 1.00 0.00 O ATOM 680 CG2 THR A 46 47.663 3.387 0.357 1.00 0.00 C ATOM 0 H THR A 46 45.926 5.387 1.210 1.00 0.00 H new ATOM 0 HA THR A 46 47.869 6.014 -0.896 1.00 0.00 H new ATOM 0 HB THR A 46 47.478 3.878 -1.705 1.00 0.00 H new ATOM 0 HG1 THR A 46 45.396 3.334 -1.768 1.00 0.00 H new ATOM 0 HG21 THR A 46 47.653 2.308 0.199 1.00 0.00 H new ATOM 0 HG22 THR A 46 48.694 3.739 0.393 1.00 0.00 H new ATOM 0 HG23 THR A 46 47.167 3.620 1.299 1.00 0.00 H new ATOM 688 N ILE A 47 44.604 6.183 -1.276 1.00 0.00 N ATOM 689 CA ILE A 47 43.572 6.695 -2.180 1.00 0.00 C ATOM 690 C ILE A 47 43.756 8.178 -2.465 1.00 0.00 C ATOM 691 O ILE A 47 43.491 8.638 -3.576 1.00 0.00 O ATOM 692 CB ILE A 47 42.150 6.471 -1.627 1.00 0.00 C ATOM 693 CG1 ILE A 47 41.984 7.164 -0.275 1.00 0.00 C ATOM 694 CG2 ILE A 47 41.860 4.986 -1.504 1.00 0.00 C ATOM 695 CD1 ILE A 47 40.776 6.683 0.504 1.00 0.00 C ATOM 0 H ILE A 47 44.258 5.848 -0.377 1.00 0.00 H new ATOM 0 HA ILE A 47 43.685 6.131 -3.106 1.00 0.00 H new ATOM 0 HB ILE A 47 41.435 6.907 -2.324 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.881 6.999 0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 47 41.900 8.239 -0.434 1.00 0.00 H new ATOM 0 HG21 ILE A 47 40.853 4.843 -1.112 1.00 0.00 H new ATOM 0 HG22 ILE A 47 41.938 4.518 -2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.581 4.529 -0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 47 40.719 7.216 1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 47 39.871 6.873 -0.074 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.868 5.614 0.694 1.00 0.00 H new ATOM 707 N GLN A 48 44.208 8.928 -1.469 1.00 0.00 N ATOM 708 CA GLN A 48 44.415 10.359 -1.642 1.00 0.00 C ATOM 709 C GLN A 48 44.929 11.003 -0.358 1.00 0.00 C ATOM 710 O GLN A 48 44.390 12.009 0.100 1.00 0.00 O ATOM 711 CB GLN A 48 43.108 11.029 -2.078 1.00 0.00 C ATOM 712 CG GLN A 48 43.053 11.349 -3.565 1.00 0.00 C ATOM 713 CD GLN A 48 41.725 10.973 -4.198 1.00 0.00 C ATOM 714 OE1 GLN A 48 41.007 11.829 -4.715 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.392 9.687 -4.163 1.00 0.00 N ATOM 0 H GLN A 48 44.437 8.573 -0.540 1.00 0.00 H new ATOM 0 HA GLN A 48 45.169 10.500 -2.416 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.273 10.376 -1.824 1.00 0.00 H new ATOM 0 HB3 GLN A 48 42.976 11.951 -1.512 1.00 0.00 H new ATOM 0 HG2 GLN A 48 43.231 12.415 -3.710 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.857 10.819 -4.076 1.00 0.00 H new ATOM 0 HE21 GLN A 48 42.017 9.010 -3.724 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.512 9.377 -4.575 1.00 0.00 H new ATOM 724 N TYR A 49 45.974 10.415 0.219 1.00 0.00 N ATOM 725 CA TYR A 49 46.562 10.932 1.450 1.00 0.00 C ATOM 726 C TYR A 49 47.954 10.344 1.664 1.00 0.00 C ATOM 727 O TYR A 49 48.400 10.167 2.798 1.00 0.00 O ATOM 728 CB TYR A 49 45.669 10.600 2.648 1.00 0.00 C ATOM 729 CG TYR A 49 44.465 11.506 2.777 1.00 0.00 C ATOM 730 CD1 TYR A 49 44.612 12.837 3.144 1.00 0.00 C ATOM 731 CD2 TYR A 49 43.184 11.029 2.530 1.00 0.00 C ATOM 732 CE1 TYR A 49 43.514 13.669 3.263 1.00 0.00 C ATOM 733 CE2 TYR A 49 42.081 11.855 2.647 1.00 0.00 C ATOM 734 CZ TYR A 49 42.252 13.173 3.013 1.00 0.00 C ATOM 735 OH TYR A 49 41.157 13.998 3.130 1.00 0.00 O ATOM 0 H TYR A 49 46.431 9.580 -0.147 1.00 0.00 H new ATOM 0 HA TYR A 49 46.646 12.015 1.360 1.00 0.00 H new ATOM 0 HB2 TYR A 49 45.329 9.568 2.562 1.00 0.00 H new ATOM 0 HB3 TYR A 49 46.261 10.665 3.561 1.00 0.00 H new ATOM 0 HD1 TYR A 49 45.599 13.229 3.340 1.00 0.00 H new ATOM 0 HD2 TYR A 49 43.047 9.997 2.242 1.00 0.00 H new ATOM 0 HE1 TYR A 49 43.644 14.702 3.550 1.00 0.00 H new ATOM 0 HE2 TYR A 49 41.091 11.470 2.453 1.00 0.00 H new ATOM 0 HH TYR A 49 40.344 13.494 2.919 1.00 0.00 H new