USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 373 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 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 48 TYR OH : rot 164:sc= 0.0412 USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0.106 USER MOD Set 2.2: A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 5 THR OG1 : rot 38:sc= 0.511 USER MOD Single : A 15 HIS : no HD1:sc= 0.123 K(o=0.12,f=-1) USER MOD Single : A 17 ASN : amide:sc= -0.168 K(o=-0.17,f=-1.4) USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= -0.028 (180deg=-0.13) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0632 K(o=-0.063,f=-8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.113 USER MOD Single : A 40 THR OG1 : rot -41:sc= 0.346 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 101:sc= 1.34 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -125:sc= 0 (180deg=-0.0587) USER MOD Single : A 49 MET CE :methyl -175:sc= 0 (180deg=-0.0643) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 30.607 34.736 26.258 1.00 0.00 N ATOM 30 CA VAL A 3 31.871 35.439 26.543 1.00 0.00 C ATOM 31 C VAL A 3 33.029 34.606 25.984 1.00 0.00 C ATOM 32 O VAL A 3 33.014 33.378 26.086 1.00 0.00 O ATOM 33 CB VAL A 3 32.101 35.659 28.060 1.00 0.00 C ATOM 34 CG1 VAL A 3 33.175 36.734 28.289 1.00 0.00 C ATOM 35 CG2 VAL A 3 30.823 36.103 28.799 1.00 0.00 C ATOM 0 HA VAL A 3 31.819 36.421 26.073 1.00 0.00 H new ATOM 0 HB VAL A 3 32.418 34.696 28.459 1.00 0.00 H new ATOM 0 HG11 VAL A 3 33.325 36.877 29.359 1.00 0.00 H new ATOM 0 HG12 VAL A 3 34.112 36.416 27.831 1.00 0.00 H new ATOM 0 HG13 VAL A 3 32.852 37.673 27.840 1.00 0.00 H new ATOM 0 HG21 VAL A 3 31.044 36.242 29.857 1.00 0.00 H new ATOM 0 HG22 VAL A 3 30.466 37.042 28.377 1.00 0.00 H new ATOM 0 HG23 VAL A 3 30.054 35.339 28.686 1.00 0.00 H new ATOM 45 N ASN A 4 34.041 35.257 25.408 1.00 0.00 N ATOM 46 CA ASN A 4 35.240 34.573 24.926 1.00 0.00 C ATOM 47 C ASN A 4 36.095 34.056 26.098 1.00 0.00 C ATOM 48 O ASN A 4 36.429 34.810 27.018 1.00 0.00 O ATOM 49 CB ASN A 4 36.047 35.502 24.012 1.00 0.00 C ATOM 50 CG ASN A 4 35.314 35.879 22.725 1.00 0.00 C ATOM 51 OD1 ASN A 4 34.352 35.246 22.299 1.00 0.00 O ATOM 52 ND2 ASN A 4 35.736 36.934 22.057 1.00 0.00 N ATOM 0 H ASN A 4 34.052 36.267 25.264 1.00 0.00 H new ATOM 0 HA ASN A 4 34.932 33.704 24.344 1.00 0.00 H new ATOM 0 HB2 ASN A 4 36.295 36.412 24.559 1.00 0.00 H new ATOM 0 HB3 ASN A 4 36.989 35.018 23.756 1.00 0.00 H new ATOM 0 HD21 ASN A 4 35.264 37.216 21.197 1.00 0.00 H new ATOM 0 HD22 ASN A 4 36.534 37.469 22.400 1.00 0.00 H new ATOM 59 N THR A 5 36.454 32.769 26.047 1.00 0.00 N ATOM 60 CA THR A 5 37.198 32.011 27.067 1.00 0.00 C ATOM 61 C THR A 5 38.294 31.240 26.364 1.00 0.00 C ATOM 62 O THR A 5 38.014 30.461 25.454 1.00 0.00 O ATOM 63 CB THR A 5 36.303 30.982 27.767 1.00 0.00 C ATOM 64 OG1 THR A 5 35.607 30.201 26.828 1.00 0.00 O ATOM 65 CG2 THR A 5 35.296 31.655 28.680 1.00 0.00 C ATOM 0 H THR A 5 36.219 32.189 25.242 1.00 0.00 H new ATOM 0 HA THR A 5 37.583 32.714 27.806 1.00 0.00 H new ATOM 0 HB THR A 5 36.958 30.345 28.362 1.00 0.00 H new ATOM 0 HG1 THR A 5 36.188 30.016 26.061 1.00 0.00 H new ATOM 0 HG21 THR A 5 34.677 30.897 29.161 1.00 0.00 H new ATOM 0 HG22 THR A 5 35.823 32.230 29.442 1.00 0.00 H new ATOM 0 HG23 THR A 5 34.663 32.322 28.095 1.00 0.00 H new ATOM 73 N GLY A 6 39.504 31.315 26.900 1.00 0.00 N ATOM 74 CA GLY A 6 40.530 30.292 26.715 1.00 0.00 C ATOM 75 C GLY A 6 40.256 28.947 27.396 1.00 0.00 C ATOM 76 O GLY A 6 41.197 28.349 27.908 1.00 0.00 O ATOM 0 H GLY A 6 39.807 32.096 27.483 1.00 0.00 H new ATOM 0 HA2 GLY A 6 40.656 30.119 25.646 1.00 0.00 H new ATOM 0 HA3 GLY A 6 41.477 30.681 27.088 1.00 0.00 H new ATOM 80 N LEU A 7 38.999 28.499 27.494 1.00 0.00 N ATOM 81 CA LEU A 7 38.632 27.205 28.089 1.00 0.00 C ATOM 82 C LEU A 7 38.779 26.086 27.030 1.00 0.00 C ATOM 83 O LEU A 7 38.895 26.419 25.844 1.00 0.00 O ATOM 84 CB LEU A 7 37.230 27.288 28.730 1.00 0.00 C ATOM 85 CG LEU A 7 37.272 27.802 30.190 1.00 0.00 C ATOM 86 CD1 LEU A 7 35.864 28.181 30.667 1.00 0.00 C ATOM 87 CD2 LEU A 7 37.848 26.763 31.173 1.00 0.00 C ATOM 0 H LEU A 7 38.196 29.031 27.158 1.00 0.00 H new ATOM 0 HA LEU A 7 39.312 26.951 28.902 1.00 0.00 H new ATOM 0 HB2 LEU A 7 36.601 27.949 28.134 1.00 0.00 H new ATOM 0 HB3 LEU A 7 36.766 26.302 28.709 1.00 0.00 H new ATOM 0 HG LEU A 7 37.928 28.673 30.184 1.00 0.00 H new ATOM 0 HD11 LEU A 7 35.912 28.540 31.695 1.00 0.00 H new ATOM 0 HD12 LEU A 7 35.462 28.966 30.027 1.00 0.00 H new ATOM 0 HD13 LEU A 7 35.216 27.306 30.618 1.00 0.00 H new ATOM 0 HD21 LEU A 7 37.853 27.179 32.181 1.00 0.00 H new ATOM 0 HD22 LEU A 7 37.232 25.864 31.154 1.00 0.00 H new ATOM 0 HD23 LEU A 7 38.867 26.511 30.880 1.00 0.00 H new ATOM 99 N PRO A 8 38.795 24.784 27.389 1.00 0.00 N ATOM 100 CA PRO A 8 38.821 23.711 26.389 1.00 0.00 C ATOM 101 C PRO A 8 37.402 23.527 25.807 1.00 0.00 C ATOM 102 O PRO A 8 36.658 24.501 25.711 1.00 0.00 O ATOM 103 CB PRO A 8 39.398 22.527 27.163 1.00 0.00 C ATOM 104 CG PRO A 8 38.713 22.679 28.514 1.00 0.00 C ATOM 105 CD PRO A 8 38.793 24.192 28.734 1.00 0.00 C ATOM 0 HA PRO A 8 39.431 23.889 25.503 1.00 0.00 H new ATOM 0 HB2 PRO A 8 39.162 21.574 26.689 1.00 0.00 H new ATOM 0 HB3 PRO A 8 40.483 22.582 27.246 1.00 0.00 H new ATOM 0 HG2 PRO A 8 37.683 22.322 28.493 1.00 0.00 H new ATOM 0 HG3 PRO A 8 39.227 22.124 29.298 1.00 0.00 H new ATOM 0 HD2 PRO A 8 37.945 24.549 29.319 1.00 0.00 H new ATOM 0 HD3 PRO A 8 39.695 24.462 29.283 1.00 0.00 H new ATOM 113 N ALA A 9 36.979 22.317 25.426 1.00 0.00 N ATOM 114 CA ALA A 9 35.587 22.081 25.000 1.00 0.00 C ATOM 115 C ALA A 9 34.572 22.217 26.158 1.00 0.00 C ATOM 116 O ALA A 9 33.397 22.489 25.925 1.00 0.00 O ATOM 117 CB ALA A 9 35.487 20.711 24.320 1.00 0.00 C ATOM 0 H ALA A 9 37.573 21.488 25.402 1.00 0.00 H new ATOM 0 HA ALA A 9 35.320 22.859 24.284 1.00 0.00 H new ATOM 0 HB1 ALA A 9 34.458 20.535 24.005 1.00 0.00 H new ATOM 0 HB2 ALA A 9 36.142 20.688 23.449 1.00 0.00 H new ATOM 0 HB3 ALA A 9 35.789 19.934 25.022 1.00 0.00 H new ATOM 123 N GLY A 10 35.033 22.091 27.407 1.00 0.00 N ATOM 124 CA GLY A 10 34.282 22.367 28.635 1.00 0.00 C ATOM 125 C GLY A 10 34.258 23.860 28.954 1.00 0.00 C ATOM 126 O GLY A 10 34.896 24.287 29.914 1.00 0.00 O ATOM 0 H GLY A 10 35.985 21.779 27.597 1.00 0.00 H new ATOM 0 HA2 GLY A 10 33.261 22.000 28.528 1.00 0.00 H new ATOM 0 HA3 GLY A 10 34.730 21.824 29.467 1.00 0.00 H new ATOM 130 N TRP A 11 33.551 24.641 28.131 1.00 0.00 N ATOM 131 CA TRP A 11 33.520 26.112 28.206 1.00 0.00 C ATOM 132 C TRP A 11 32.142 26.762 28.440 1.00 0.00 C ATOM 133 O TRP A 11 32.096 27.960 28.724 1.00 0.00 O ATOM 134 CB TRP A 11 34.152 26.691 26.931 1.00 0.00 C ATOM 135 CG TRP A 11 33.251 26.760 25.731 1.00 0.00 C ATOM 136 CD1 TRP A 11 32.923 25.731 24.918 1.00 0.00 C ATOM 137 CD2 TRP A 11 32.520 27.917 25.211 1.00 0.00 C ATOM 138 NE1 TRP A 11 32.024 26.157 23.960 1.00 0.00 N ATOM 139 CE2 TRP A 11 31.756 27.502 24.079 1.00 0.00 C ATOM 140 CE3 TRP A 11 32.436 29.279 25.573 1.00 0.00 C ATOM 141 CZ2 TRP A 11 30.962 28.392 23.340 1.00 0.00 C ATOM 142 CZ3 TRP A 11 31.657 30.185 24.828 1.00 0.00 C ATOM 143 CH2 TRP A 11 30.922 29.746 23.713 1.00 0.00 C ATOM 0 H TRP A 11 32.973 24.266 27.379 1.00 0.00 H new ATOM 0 HA TRP A 11 34.088 26.358 29.103 1.00 0.00 H new ATOM 0 HB2 TRP A 11 34.512 27.696 27.150 1.00 0.00 H new ATOM 0 HB3 TRP A 11 35.024 26.089 26.674 1.00 0.00 H new ATOM 0 HD1 TRP A 11 33.307 24.725 25.005 1.00 0.00 H new ATOM 0 HE1 TRP A 11 31.610 25.550 23.252 1.00 0.00 H new ATOM 0 HE3 TRP A 11 32.979 29.632 26.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 30.389 28.041 22.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 31.624 31.226 25.116 1.00 0.00 H new ATOM 0 HH2 TRP A 11 30.329 30.447 23.145 1.00 0.00 H new ATOM 154 N GLU A 12 31.026 26.032 28.317 1.00 0.00 N ATOM 155 CA GLU A 12 29.688 26.613 28.512 1.00 0.00 C ATOM 156 C GLU A 12 29.459 26.946 29.991 1.00 0.00 C ATOM 157 O GLU A 12 29.392 26.031 30.803 1.00 0.00 O ATOM 158 CB GLU A 12 28.580 25.656 28.038 1.00 0.00 C ATOM 159 CG GLU A 12 28.435 25.577 26.516 1.00 0.00 C ATOM 160 CD GLU A 12 26.997 25.241 26.124 1.00 0.00 C ATOM 161 OE1 GLU A 12 26.433 24.202 26.534 1.00 0.00 O ATOM 162 OE2 GLU A 12 26.378 26.058 25.402 1.00 0.00 O ATOM 0 H GLU A 12 31.021 25.039 28.084 1.00 0.00 H new ATOM 0 HA GLU A 12 29.643 27.524 27.915 1.00 0.00 H new ATOM 0 HB2 GLU A 12 28.786 24.658 28.425 1.00 0.00 H new ATOM 0 HB3 GLU A 12 27.630 25.975 28.467 1.00 0.00 H new ATOM 0 HG2 GLU A 12 28.726 26.528 26.069 1.00 0.00 H new ATOM 0 HG3 GLU A 12 29.111 24.819 26.121 1.00 0.00 H new ATOM 169 N VAL A 13 29.310 28.221 30.355 1.00 0.00 N ATOM 170 CA VAL A 13 29.065 28.606 31.759 1.00 0.00 C ATOM 171 C VAL A 13 27.642 28.219 32.162 1.00 0.00 C ATOM 172 O VAL A 13 26.683 28.489 31.434 1.00 0.00 O ATOM 173 CB VAL A 13 29.279 30.105 32.053 1.00 0.00 C ATOM 174 CG1 VAL A 13 29.351 30.388 33.563 1.00 0.00 C ATOM 175 CG2 VAL A 13 30.560 30.656 31.396 1.00 0.00 C ATOM 0 H VAL A 13 29.353 29.006 29.705 1.00 0.00 H new ATOM 0 HA VAL A 13 29.806 28.064 32.347 1.00 0.00 H new ATOM 0 HB VAL A 13 28.413 30.609 31.625 1.00 0.00 H new ATOM 0 HG11 VAL A 13 29.502 31.455 33.726 1.00 0.00 H new ATOM 0 HG12 VAL A 13 28.420 30.077 34.036 1.00 0.00 H new ATOM 0 HG13 VAL A 13 30.182 29.833 33.998 1.00 0.00 H new ATOM 0 HG21 VAL A 13 30.664 31.715 31.633 1.00 0.00 H new ATOM 0 HG22 VAL A 13 31.426 30.112 31.774 1.00 0.00 H new ATOM 0 HG23 VAL A 13 30.497 30.531 30.315 1.00 0.00 H new ATOM 185 N ARG A 14 27.515 27.610 33.341 1.00 0.00 N ATOM 186 CA ARG A 14 26.258 27.149 33.914 1.00 0.00 C ATOM 187 C ARG A 14 26.114 27.594 35.370 1.00 0.00 C ATOM 188 O ARG A 14 26.967 27.309 36.207 1.00 0.00 O ATOM 189 CB ARG A 14 26.232 25.611 33.874 1.00 0.00 C ATOM 190 CG ARG A 14 26.109 24.974 32.483 1.00 0.00 C ATOM 191 CD ARG A 14 24.720 25.220 31.894 1.00 0.00 C ATOM 192 NE ARG A 14 24.481 24.413 30.687 1.00 0.00 N ATOM 193 CZ ARG A 14 24.019 23.170 30.649 1.00 0.00 C ATOM 194 NH1 ARG A 14 23.794 22.467 31.739 1.00 0.00 N ATOM 195 NH2 ARG A 14 23.756 22.632 29.482 1.00 0.00 N ATOM 0 H ARG A 14 28.316 27.419 33.942 1.00 0.00 H new ATOM 0 HA ARG A 14 25.439 27.576 33.334 1.00 0.00 H new ATOM 0 HB2 ARG A 14 27.144 25.240 34.342 1.00 0.00 H new ATOM 0 HB3 ARG A 14 25.398 25.266 34.484 1.00 0.00 H new ATOM 0 HG2 ARG A 14 26.869 25.388 31.820 1.00 0.00 H new ATOM 0 HG3 ARG A 14 26.295 23.902 32.551 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.963 24.986 32.642 1.00 0.00 H new ATOM 0 HD3 ARG A 14 24.612 26.277 31.651 1.00 0.00 H new ATOM 0 HE ARG A 14 24.691 24.853 29.791 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.975 22.876 32.656 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.438 21.514 31.667 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.908 23.168 28.628 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.400 21.678 29.429 1.00 0.00 H new ATOM 209 N HIS A 15 24.980 28.209 35.705 1.00 0.00 N ATOM 210 CA HIS A 15 24.507 28.293 37.090 1.00 0.00 C ATOM 211 C HIS A 15 24.220 26.881 37.650 1.00 0.00 C ATOM 212 O HIS A 15 23.658 26.027 36.962 1.00 0.00 O ATOM 213 CB HIS A 15 23.276 29.213 37.150 1.00 0.00 C ATOM 214 CG HIS A 15 22.167 28.819 36.208 1.00 0.00 C ATOM 215 ND1 HIS A 15 22.101 29.188 34.865 1.00 0.00 N ATOM 216 CD2 HIS A 15 21.113 28.000 36.496 1.00 0.00 C ATOM 217 CE1 HIS A 15 21.014 28.575 34.373 1.00 0.00 C ATOM 218 NE2 HIS A 15 20.403 27.851 35.324 1.00 0.00 N ATOM 0 H HIS A 15 24.365 28.662 35.029 1.00 0.00 H new ATOM 0 HA HIS A 15 25.280 28.727 37.724 1.00 0.00 H new ATOM 0 HB2 HIS A 15 22.888 29.218 38.169 1.00 0.00 H new ATOM 0 HB3 HIS A 15 23.586 30.233 36.922 1.00 0.00 H new ATOM 0 HD2 HIS A 15 20.881 27.557 37.453 1.00 0.00 H new ATOM 0 HE1 HIS A 15 20.676 28.653 33.350 1.00 0.00 H new ATOM 0 HE2 HIS A 15 19.561 27.289 35.201 1.00 0.00 H new ATOM 226 N SER A 16 24.614 26.611 38.893 1.00 0.00 N ATOM 227 CA SER A 16 24.513 25.274 39.494 1.00 0.00 C ATOM 228 C SER A 16 23.258 25.119 40.372 1.00 0.00 C ATOM 229 O SER A 16 22.783 26.073 40.998 1.00 0.00 O ATOM 230 CB SER A 16 25.790 24.969 40.296 1.00 0.00 C ATOM 231 OG SER A 16 25.856 23.595 40.652 1.00 0.00 O ATOM 0 H SER A 16 25.014 27.312 39.517 1.00 0.00 H new ATOM 0 HA SER A 16 24.414 24.550 38.685 1.00 0.00 H new ATOM 0 HB2 SER A 16 26.666 25.237 39.706 1.00 0.00 H new ATOM 0 HB3 SER A 16 25.812 25.582 41.197 1.00 0.00 H new ATOM 0 HG SER A 16 26.678 23.428 41.159 1.00 0.00 H new ATOM 237 N ASN A 17 22.738 23.892 40.473 1.00 0.00 N ATOM 238 CA ASN A 17 21.804 23.522 41.538 1.00 0.00 C ATOM 239 C ASN A 17 22.533 23.492 42.898 1.00 0.00 C ATOM 240 O ASN A 17 22.004 23.977 43.902 1.00 0.00 O ATOM 241 CB ASN A 17 21.177 22.157 41.201 1.00 0.00 C ATOM 242 CG ASN A 17 20.144 21.703 42.228 1.00 0.00 C ATOM 243 OD1 ASN A 17 20.455 21.472 43.387 1.00 0.00 O ATOM 244 ND2 ASN A 17 18.891 21.557 41.848 1.00 0.00 N ATOM 0 H ASN A 17 22.951 23.134 39.824 1.00 0.00 H new ATOM 0 HA ASN A 17 21.007 24.262 41.612 1.00 0.00 H new ATOM 0 HB2 ASN A 17 20.705 22.213 40.220 1.00 0.00 H new ATOM 0 HB3 ASN A 17 21.966 21.408 41.133 1.00 0.00 H new ATOM 0 HD21 ASN A 17 18.186 21.253 42.520 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.625 21.748 40.882 1.00 0.00 H new ATOM 251 N SER A 18 23.756 22.957 42.931 1.00 0.00 N ATOM 252 CA SER A 18 24.405 22.444 44.143 1.00 0.00 C ATOM 253 C SER A 18 25.547 23.313 44.709 1.00 0.00 C ATOM 254 O SER A 18 26.092 22.967 45.757 1.00 0.00 O ATOM 255 CB SER A 18 24.910 21.024 43.829 1.00 0.00 C ATOM 256 OG SER A 18 25.978 21.020 42.891 1.00 0.00 O ATOM 0 H SER A 18 24.337 22.866 42.098 1.00 0.00 H new ATOM 0 HA SER A 18 23.657 22.455 44.935 1.00 0.00 H new ATOM 0 HB2 SER A 18 25.240 20.547 44.752 1.00 0.00 H new ATOM 0 HB3 SER A 18 24.086 20.427 43.439 1.00 0.00 H new ATOM 0 HG SER A 18 26.265 20.098 42.726 1.00 0.00 H new ATOM 262 N LYS A 19 25.929 24.415 44.046 1.00 0.00 N ATOM 263 CA LYS A 19 27.139 25.195 44.371 1.00 0.00 C ATOM 264 C LYS A 19 26.923 26.724 44.311 1.00 0.00 C ATOM 265 O LYS A 19 26.186 27.218 43.456 1.00 0.00 O ATOM 266 CB LYS A 19 28.254 24.722 43.416 1.00 0.00 C ATOM 267 CG LYS A 19 29.586 25.434 43.679 1.00 0.00 C ATOM 268 CD LYS A 19 30.770 24.866 42.884 1.00 0.00 C ATOM 269 CE LYS A 19 31.179 23.442 43.284 1.00 0.00 C ATOM 270 NZ LYS A 19 31.471 23.322 44.731 1.00 0.00 N ATOM 0 H LYS A 19 25.402 24.796 43.260 1.00 0.00 H new ATOM 0 HA LYS A 19 27.419 25.013 45.409 1.00 0.00 H new ATOM 0 HB2 LYS A 19 28.392 23.646 43.526 1.00 0.00 H new ATOM 0 HB3 LYS A 19 27.947 24.900 42.386 1.00 0.00 H new ATOM 0 HG2 LYS A 19 29.474 26.491 43.437 1.00 0.00 H new ATOM 0 HG3 LYS A 19 29.814 25.373 44.743 1.00 0.00 H new ATOM 0 HD2 LYS A 19 30.517 24.874 41.824 1.00 0.00 H new ATOM 0 HD3 LYS A 19 31.628 25.526 43.012 1.00 0.00 H new ATOM 0 HE2 LYS A 19 30.380 22.750 43.019 1.00 0.00 H new ATOM 0 HE3 LYS A 19 32.059 23.146 42.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 31.887 22.389 44.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 32.142 24.065 45.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 30.590 23.428 45.273 1.00 0.00 H new ATOM 284 N ASN A 20 27.604 27.494 45.172 1.00 0.00 N ATOM 285 CA ASN A 20 27.545 28.970 45.244 1.00 0.00 C ATOM 286 C ASN A 20 28.576 29.638 44.298 1.00 0.00 C ATOM 287 O ASN A 20 29.343 30.523 44.693 1.00 0.00 O ATOM 288 CB ASN A 20 27.719 29.440 46.704 1.00 0.00 C ATOM 289 CG ASN A 20 26.882 28.657 47.703 1.00 0.00 C ATOM 290 OD1 ASN A 20 27.416 27.925 48.532 1.00 0.00 O ATOM 291 ND2 ASN A 20 25.568 28.754 47.653 1.00 0.00 N ATOM 0 H ASN A 20 28.236 27.095 45.866 1.00 0.00 H new ATOM 0 HA ASN A 20 26.561 29.286 44.898 1.00 0.00 H new ATOM 0 HB2 ASN A 20 28.770 29.357 46.980 1.00 0.00 H new ATOM 0 HB3 ASN A 20 27.455 30.495 46.770 1.00 0.00 H new ATOM 0 HD21 ASN A 20 24.992 28.220 48.304 1.00 0.00 H new ATOM 0 HD22 ASN A 20 25.127 29.363 46.963 1.00 0.00 H new ATOM 298 N LEU A 21 28.627 29.153 43.054 1.00 0.00 N ATOM 299 CA LEU A 21 29.603 29.457 41.998 1.00 0.00 C ATOM 300 C LEU A 21 29.078 28.822 40.689 1.00 0.00 C ATOM 301 O LEU A 21 28.356 27.818 40.788 1.00 0.00 O ATOM 302 CB LEU A 21 30.976 28.864 42.405 1.00 0.00 C ATOM 303 CG LEU A 21 32.206 29.376 41.633 1.00 0.00 C ATOM 304 CD1 LEU A 21 32.527 30.840 41.980 1.00 0.00 C ATOM 305 CD2 LEU A 21 33.423 28.505 41.958 1.00 0.00 C ATOM 0 H LEU A 21 27.930 28.482 42.731 1.00 0.00 H new ATOM 0 HA LEU A 21 29.729 30.530 41.853 1.00 0.00 H new ATOM 0 HB2 LEU A 21 31.132 29.064 43.465 1.00 0.00 H new ATOM 0 HB3 LEU A 21 30.927 27.781 42.288 1.00 0.00 H new ATOM 0 HG LEU A 21 31.974 29.319 40.569 1.00 0.00 H new ATOM 0 HD11 LEU A 21 33.401 31.165 41.415 1.00 0.00 H new ATOM 0 HD12 LEU A 21 31.675 31.470 41.724 1.00 0.00 H new ATOM 0 HD13 LEU A 21 32.733 30.924 43.047 1.00 0.00 H new ATOM 0 HD21 LEU A 21 34.290 28.872 41.409 1.00 0.00 H new ATOM 0 HD22 LEU A 21 33.626 28.548 43.028 1.00 0.00 H new ATOM 0 HD23 LEU A 21 33.220 27.474 41.669 1.00 0.00 H new ATOM 317 N PRO A 22 29.390 29.346 39.487 1.00 0.00 N ATOM 318 CA PRO A 22 29.105 28.635 38.246 1.00 0.00 C ATOM 319 C PRO A 22 30.039 27.429 38.087 1.00 0.00 C ATOM 320 O PRO A 22 31.063 27.303 38.762 1.00 0.00 O ATOM 321 CB PRO A 22 29.279 29.661 37.116 1.00 0.00 C ATOM 322 CG PRO A 22 30.320 30.619 37.693 1.00 0.00 C ATOM 323 CD PRO A 22 29.986 30.643 39.187 1.00 0.00 C ATOM 0 HA PRO A 22 28.094 28.228 38.233 1.00 0.00 H new ATOM 0 HB2 PRO A 22 29.625 29.194 36.194 1.00 0.00 H new ATOM 0 HB3 PRO A 22 28.344 30.171 36.884 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.335 30.266 37.513 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.244 31.611 37.248 1.00 0.00 H new ATOM 0 HD2 PRO A 22 30.883 30.808 39.785 1.00 0.00 H new ATOM 0 HD3 PRO A 22 29.295 31.453 39.419 1.00 0.00 H new ATOM 331 N TYR A 23 29.689 26.555 37.149 1.00 0.00 N ATOM 332 CA TYR A 23 30.569 25.519 36.604 1.00 0.00 C ATOM 333 C TYR A 23 30.584 25.598 35.067 1.00 0.00 C ATOM 334 O TYR A 23 29.684 26.184 34.468 1.00 0.00 O ATOM 335 CB TYR A 23 30.130 24.139 37.120 1.00 0.00 C ATOM 336 CG TYR A 23 28.937 23.522 36.410 1.00 0.00 C ATOM 337 CD1 TYR A 23 27.616 23.832 36.791 1.00 0.00 C ATOM 338 CD2 TYR A 23 29.163 22.638 35.340 1.00 0.00 C ATOM 339 CE1 TYR A 23 26.527 23.258 36.103 1.00 0.00 C ATOM 340 CE2 TYR A 23 28.085 22.052 34.657 1.00 0.00 C ATOM 341 CZ TYR A 23 26.763 22.361 35.035 1.00 0.00 C ATOM 342 OH TYR A 23 25.731 21.817 34.340 1.00 0.00 O ATOM 0 H TYR A 23 28.758 26.545 36.732 1.00 0.00 H new ATOM 0 HA TYR A 23 31.592 25.681 36.943 1.00 0.00 H new ATOM 0 HB2 TYR A 23 30.974 23.454 37.036 1.00 0.00 H new ATOM 0 HB3 TYR A 23 29.894 24.226 38.181 1.00 0.00 H new ATOM 0 HD1 TYR A 23 27.437 24.511 37.612 1.00 0.00 H new ATOM 0 HD2 TYR A 23 30.175 22.408 35.041 1.00 0.00 H new ATOM 0 HE1 TYR A 23 25.515 23.503 36.391 1.00 0.00 H new ATOM 0 HE2 TYR A 23 28.269 21.366 33.844 1.00 0.00 H new ATOM 0 HH TYR A 23 26.082 21.226 33.642 1.00 0.00 H new ATOM 352 N TYR A 24 31.593 25.017 34.417 1.00 0.00 N ATOM 353 CA TYR A 24 31.712 25.013 32.954 1.00 0.00 C ATOM 354 C TYR A 24 31.327 23.631 32.383 1.00 0.00 C ATOM 355 O TYR A 24 31.672 22.601 32.962 1.00 0.00 O ATOM 356 CB TYR A 24 33.139 25.440 32.569 1.00 0.00 C ATOM 357 CG TYR A 24 33.631 26.705 33.264 1.00 0.00 C ATOM 358 CD1 TYR A 24 32.966 27.927 33.050 1.00 0.00 C ATOM 359 CD2 TYR A 24 34.723 26.660 34.157 1.00 0.00 C ATOM 360 CE1 TYR A 24 33.380 29.095 33.724 1.00 0.00 C ATOM 361 CE2 TYR A 24 35.150 27.826 34.827 1.00 0.00 C ATOM 362 CZ TYR A 24 34.479 29.053 34.610 1.00 0.00 C ATOM 363 OH TYR A 24 34.880 30.191 35.249 1.00 0.00 O ATOM 0 H TYR A 24 32.356 24.533 34.891 1.00 0.00 H new ATOM 0 HA TYR A 24 31.017 25.729 32.515 1.00 0.00 H new ATOM 0 HB2 TYR A 24 33.824 24.624 32.801 1.00 0.00 H new ATOM 0 HB3 TYR A 24 33.180 25.594 31.491 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.133 27.971 32.365 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.236 25.725 34.329 1.00 0.00 H new ATOM 0 HE1 TYR A 24 32.855 30.025 33.562 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.989 27.782 35.506 1.00 0.00 H new ATOM 0 HH TYR A 24 35.648 29.990 35.823 1.00 0.00 H new ATOM 373 N PHE A 25 30.603 23.580 31.263 1.00 0.00 N ATOM 374 CA PHE A 25 30.028 22.366 30.670 1.00 0.00 C ATOM 375 C PHE A 25 30.601 22.095 29.267 1.00 0.00 C ATOM 376 O PHE A 25 30.819 23.029 28.492 1.00 0.00 O ATOM 377 CB PHE A 25 28.499 22.538 30.638 1.00 0.00 C ATOM 378 CG PHE A 25 27.717 21.368 30.069 1.00 0.00 C ATOM 379 CD1 PHE A 25 27.459 20.236 30.866 1.00 0.00 C ATOM 380 CD2 PHE A 25 27.222 21.417 28.751 1.00 0.00 C ATOM 381 CE1 PHE A 25 26.713 19.161 30.352 1.00 0.00 C ATOM 382 CE2 PHE A 25 26.468 20.345 28.243 1.00 0.00 C ATOM 383 CZ PHE A 25 26.216 19.216 29.039 1.00 0.00 C ATOM 0 H PHE A 25 30.391 24.417 30.720 1.00 0.00 H new ATOM 0 HA PHE A 25 30.290 21.496 31.273 1.00 0.00 H new ATOM 0 HB2 PHE A 25 28.151 22.724 31.654 1.00 0.00 H new ATOM 0 HB3 PHE A 25 28.264 23.427 30.053 1.00 0.00 H new ATOM 0 HD1 PHE A 25 27.836 20.194 31.877 1.00 0.00 H new ATOM 0 HD2 PHE A 25 27.422 22.278 28.131 1.00 0.00 H new ATOM 0 HE1 PHE A 25 26.522 18.293 30.966 1.00 0.00 H new ATOM 0 HE2 PHE A 25 26.081 20.390 27.236 1.00 0.00 H new ATOM 0 HZ PHE A 25 25.641 18.392 28.643 1.00 0.00 H new ATOM 393 N ASN A 26 30.830 20.818 28.935 1.00 0.00 N ATOM 394 CA ASN A 26 31.209 20.362 27.594 1.00 0.00 C ATOM 395 C ASN A 26 29.969 19.840 26.833 1.00 0.00 C ATOM 396 O ASN A 26 29.481 18.753 27.161 1.00 0.00 O ATOM 397 CB ASN A 26 32.309 19.280 27.674 1.00 0.00 C ATOM 398 CG ASN A 26 32.806 18.836 26.293 1.00 0.00 C ATOM 399 OD1 ASN A 26 32.261 19.195 25.259 1.00 0.00 O ATOM 400 ND2 ASN A 26 33.841 18.023 26.215 1.00 0.00 N ATOM 0 H ASN A 26 30.755 20.056 29.609 1.00 0.00 H new ATOM 0 HA ASN A 26 31.615 21.209 27.042 1.00 0.00 H new ATOM 0 HB2 ASN A 26 33.150 19.665 28.251 1.00 0.00 H new ATOM 0 HB3 ASN A 26 31.923 18.414 28.212 1.00 0.00 H new ATOM 0 HD21 ASN A 26 34.173 17.706 25.304 1.00 0.00 H new ATOM 0 HD22 ASN A 26 34.310 17.712 27.065 1.00 0.00 H new ATOM 407 N PRO A 27 29.481 20.559 25.798 1.00 0.00 N ATOM 408 CA PRO A 27 28.350 20.121 24.987 1.00 0.00 C ATOM 409 C PRO A 27 28.712 19.012 23.993 1.00 0.00 C ATOM 410 O PRO A 27 27.842 18.231 23.619 1.00 0.00 O ATOM 411 CB PRO A 27 27.887 21.369 24.237 1.00 0.00 C ATOM 412 CG PRO A 27 29.159 22.198 24.088 1.00 0.00 C ATOM 413 CD PRO A 27 29.934 21.876 25.363 1.00 0.00 C ATOM 0 HA PRO A 27 27.577 19.692 25.624 1.00 0.00 H new ATOM 0 HB2 PRO A 27 27.458 21.117 23.267 1.00 0.00 H new ATOM 0 HB3 PRO A 27 27.121 21.909 24.794 1.00 0.00 H new ATOM 0 HG2 PRO A 27 29.719 21.920 23.195 1.00 0.00 H new ATOM 0 HG3 PRO A 27 28.939 23.263 24.008 1.00 0.00 H new ATOM 0 HD2 PRO A 27 31.008 21.875 25.175 1.00 0.00 H new ATOM 0 HD3 PRO A 27 29.746 22.625 26.132 1.00 0.00 H new ATOM 421 N ALA A 28 29.975 18.917 23.560 1.00 0.00 N ATOM 422 CA ALA A 28 30.399 17.954 22.547 1.00 0.00 C ATOM 423 C ALA A 28 30.611 16.538 23.121 1.00 0.00 C ATOM 424 O ALA A 28 30.398 15.549 22.410 1.00 0.00 O ATOM 425 CB ALA A 28 31.672 18.493 21.884 1.00 0.00 C ATOM 0 H ALA A 28 30.730 19.509 23.906 1.00 0.00 H new ATOM 0 HA ALA A 28 29.607 17.845 21.806 1.00 0.00 H new ATOM 0 HB1 ALA A 28 32.010 17.791 21.122 1.00 0.00 H new ATOM 0 HB2 ALA A 28 31.461 19.457 21.421 1.00 0.00 H new ATOM 0 HB3 ALA A 28 32.451 18.614 22.637 1.00 0.00 H new ATOM 431 N THR A 29 30.988 16.438 24.403 1.00 0.00 N ATOM 432 CA THR A 29 31.133 15.176 25.148 1.00 0.00 C ATOM 433 C THR A 29 30.672 15.401 26.588 1.00 0.00 C ATOM 434 O THR A 29 31.483 15.774 27.436 1.00 0.00 O ATOM 435 CB THR A 29 32.580 14.645 25.088 1.00 0.00 C ATOM 436 OG1 THR A 29 33.078 14.670 23.767 1.00 0.00 O ATOM 437 CG2 THR A 29 32.646 13.195 25.568 1.00 0.00 C ATOM 0 H THR A 29 31.208 17.257 24.969 1.00 0.00 H new ATOM 0 HA THR A 29 30.509 14.410 24.687 1.00 0.00 H new ATOM 0 HB THR A 29 33.178 15.292 25.730 1.00 0.00 H new ATOM 0 HG1 THR A 29 33.997 14.330 23.757 1.00 0.00 H new ATOM 0 HG21 THR A 29 33.676 12.841 25.517 1.00 0.00 H new ATOM 0 HG22 THR A 29 32.293 13.136 26.597 1.00 0.00 H new ATOM 0 HG23 THR A 29 32.017 12.572 24.932 1.00 0.00 H new ATOM 445 N ARG A 30 29.366 15.196 26.831 1.00 0.00 N ATOM 446 CA ARG A 30 28.610 15.454 28.071 1.00 0.00 C ATOM 447 C ARG A 30 29.430 15.256 29.356 1.00 0.00 C ATOM 448 O ARG A 30 29.634 14.125 29.816 1.00 0.00 O ATOM 449 CB ARG A 30 27.349 14.563 28.067 1.00 0.00 C ATOM 450 CG ARG A 30 26.355 14.890 29.193 1.00 0.00 C ATOM 451 CD ARG A 30 25.232 13.845 29.244 1.00 0.00 C ATOM 452 NE ARG A 30 24.242 14.174 30.281 1.00 0.00 N ATOM 453 CZ ARG A 30 23.172 13.467 30.621 1.00 0.00 C ATOM 454 NH1 ARG A 30 22.843 12.343 30.021 1.00 0.00 N ATOM 455 NH2 ARG A 30 22.414 13.912 31.596 1.00 0.00 N ATOM 0 H ARG A 30 28.760 14.814 26.105 1.00 0.00 H new ATOM 0 HA ARG A 30 28.335 16.509 28.080 1.00 0.00 H new ATOM 0 HB2 ARG A 30 26.844 14.669 27.107 1.00 0.00 H new ATOM 0 HB3 ARG A 30 27.652 13.520 28.154 1.00 0.00 H new ATOM 0 HG2 ARG A 30 26.877 14.917 30.149 1.00 0.00 H new ATOM 0 HG3 ARG A 30 25.930 15.881 29.033 1.00 0.00 H new ATOM 0 HD2 ARG A 30 24.740 13.789 28.273 1.00 0.00 H new ATOM 0 HD3 ARG A 30 25.657 12.861 29.443 1.00 0.00 H new ATOM 0 HE ARG A 30 24.395 15.041 30.795 1.00 0.00 H new ATOM 0 HH11 ARG A 30 23.420 11.983 29.261 1.00 0.00 H new ATOM 0 HH12 ARG A 30 22.011 11.832 30.316 1.00 0.00 H new ATOM 0 HH21 ARG A 30 22.654 14.782 32.072 1.00 0.00 H new ATOM 0 HH22 ARG A 30 21.585 13.388 31.878 1.00 0.00 H new ATOM 469 N GLU A 31 29.851 16.366 29.960 1.00 0.00 N ATOM 470 CA GLU A 31 30.802 16.441 31.077 1.00 0.00 C ATOM 471 C GLU A 31 30.890 17.891 31.592 1.00 0.00 C ATOM 472 O GLU A 31 30.452 18.824 30.922 1.00 0.00 O ATOM 473 CB GLU A 31 32.169 15.900 30.611 1.00 0.00 C ATOM 474 CG GLU A 31 33.337 15.929 31.600 1.00 0.00 C ATOM 475 CD GLU A 31 33.097 15.177 32.912 1.00 0.00 C ATOM 476 OE1 GLU A 31 32.226 15.601 33.707 1.00 0.00 O ATOM 477 OE2 GLU A 31 33.816 14.176 33.148 1.00 0.00 O ATOM 0 H GLU A 31 29.523 17.288 29.671 1.00 0.00 H new ATOM 0 HA GLU A 31 30.463 15.825 31.910 1.00 0.00 H new ATOM 0 HB2 GLU A 31 32.027 14.867 30.295 1.00 0.00 H new ATOM 0 HB3 GLU A 31 32.467 16.466 29.728 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.216 15.506 31.113 1.00 0.00 H new ATOM 0 HG3 GLU A 31 33.570 16.968 31.832 1.00 0.00 H new ATOM 484 N SER A 32 31.460 18.094 32.775 1.00 0.00 N ATOM 485 CA SER A 32 31.713 19.401 33.383 1.00 0.00 C ATOM 486 C SER A 32 33.206 19.662 33.673 1.00 0.00 C ATOM 487 O SER A 32 34.065 18.794 33.493 1.00 0.00 O ATOM 488 CB SER A 32 30.849 19.555 34.646 1.00 0.00 C ATOM 489 OG SER A 32 31.020 18.522 35.607 1.00 0.00 O ATOM 0 H SER A 32 31.772 17.322 33.363 1.00 0.00 H new ATOM 0 HA SER A 32 31.428 20.163 32.658 1.00 0.00 H new ATOM 0 HB2 SER A 32 31.080 20.512 35.115 1.00 0.00 H new ATOM 0 HB3 SER A 32 29.800 19.590 34.351 1.00 0.00 H new ATOM 0 HG SER A 32 30.440 18.693 36.378 1.00 0.00 H new ATOM 495 N ARG A 33 33.528 20.888 34.102 1.00 0.00 N ATOM 496 CA ARG A 33 34.866 21.385 34.407 1.00 0.00 C ATOM 497 C ARG A 33 34.758 22.559 35.395 1.00 0.00 C ATOM 498 O ARG A 33 33.830 23.362 35.327 1.00 0.00 O ATOM 499 CB ARG A 33 35.573 21.784 33.100 1.00 0.00 C ATOM 500 CG ARG A 33 37.105 21.729 33.198 1.00 0.00 C ATOM 501 CD ARG A 33 37.754 20.343 33.426 1.00 0.00 C ATOM 502 NE ARG A 33 36.889 19.203 33.090 1.00 0.00 N ATOM 503 CZ ARG A 33 37.237 17.953 32.822 1.00 0.00 C ATOM 504 NH1 ARG A 33 38.483 17.524 32.780 1.00 0.00 N ATOM 505 NH2 ARG A 33 36.264 17.103 32.614 1.00 0.00 N ATOM 0 H ARG A 33 32.814 21.600 34.253 1.00 0.00 H new ATOM 0 HA ARG A 33 35.467 20.608 34.881 1.00 0.00 H new ATOM 0 HB2 ARG A 33 35.243 21.122 32.299 1.00 0.00 H new ATOM 0 HB3 ARG A 33 35.269 22.794 32.824 1.00 0.00 H new ATOM 0 HG2 ARG A 33 37.517 22.147 32.279 1.00 0.00 H new ATOM 0 HG3 ARG A 33 37.414 22.384 34.013 1.00 0.00 H new ATOM 0 HD2 ARG A 33 38.665 20.280 32.831 1.00 0.00 H new ATOM 0 HD3 ARG A 33 38.051 20.262 34.472 1.00 0.00 H new ATOM 0 HE ARG A 33 35.889 19.400 33.059 1.00 0.00 H new ATOM 0 HH11 ARG A 33 39.251 18.170 32.961 1.00 0.00 H new ATOM 0 HH12 ARG A 33 38.679 16.546 32.567 1.00 0.00 H new ATOM 0 HH21 ARG A 33 35.294 17.416 32.662 1.00 0.00 H new ATOM 0 HH22 ARG A 33 36.475 16.128 32.404 1.00 0.00 H new ATOM 519 N TRP A 34 35.690 22.624 36.347 1.00 0.00 N ATOM 520 CA TRP A 34 35.438 23.244 37.665 1.00 0.00 C ATOM 521 C TRP A 34 36.574 24.180 38.114 1.00 0.00 C ATOM 522 O TRP A 34 36.355 25.132 38.863 1.00 0.00 O ATOM 523 CB TRP A 34 35.235 22.102 38.688 1.00 0.00 C ATOM 524 CG TRP A 34 34.791 20.785 38.110 1.00 0.00 C ATOM 525 CD1 TRP A 34 33.518 20.351 37.976 1.00 0.00 C ATOM 526 CD2 TRP A 34 35.623 19.772 37.463 1.00 0.00 C ATOM 527 NE1 TRP A 34 33.508 19.141 37.307 1.00 0.00 N ATOM 528 CE2 TRP A 34 34.782 18.732 36.972 1.00 0.00 C ATOM 529 CE3 TRP A 34 37.002 19.673 37.178 1.00 0.00 C ATOM 530 CZ2 TRP A 34 35.293 17.621 36.286 1.00 0.00 C ATOM 531 CZ3 TRP A 34 37.527 18.555 36.504 1.00 0.00 C ATOM 532 CH2 TRP A 34 36.679 17.521 36.074 1.00 0.00 C ATOM 0 H TRP A 34 36.634 22.255 36.236 1.00 0.00 H new ATOM 0 HA TRP A 34 34.550 23.872 37.595 1.00 0.00 H new ATOM 0 HB2 TRP A 34 36.172 21.947 39.223 1.00 0.00 H new ATOM 0 HB3 TRP A 34 34.497 22.423 39.423 1.00 0.00 H new ATOM 0 HD1 TRP A 34 32.642 20.870 38.336 1.00 0.00 H new ATOM 0 HE1 TRP A 34 32.662 18.615 37.088 1.00 0.00 H new ATOM 0 HE3 TRP A 34 37.665 20.469 37.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 34.629 16.850 35.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 38.589 18.491 36.316 1.00 0.00 H new ATOM 0 HH2 TRP A 34 37.091 16.652 35.582 1.00 0.00 H new ATOM 543 N GLU A 35 37.780 23.919 37.609 1.00 0.00 N ATOM 544 CA GLU A 35 38.997 24.719 37.728 1.00 0.00 C ATOM 545 C GLU A 35 39.752 24.619 36.388 1.00 0.00 C ATOM 546 O GLU A 35 39.596 23.588 35.718 1.00 0.00 O ATOM 547 CB GLU A 35 39.917 24.155 38.815 1.00 0.00 C ATOM 548 CG GLU A 35 39.355 24.166 40.235 1.00 0.00 C ATOM 549 CD GLU A 35 40.421 23.606 41.171 1.00 0.00 C ATOM 550 OE1 GLU A 35 40.516 22.361 41.266 1.00 0.00 O ATOM 551 OE2 GLU A 35 41.220 24.389 41.741 1.00 0.00 O ATOM 0 H GLU A 35 37.943 23.074 37.062 1.00 0.00 H new ATOM 0 HA GLU A 35 38.728 25.745 37.980 1.00 0.00 H new ATOM 0 HB2 GLU A 35 40.170 23.128 38.553 1.00 0.00 H new ATOM 0 HB3 GLU A 35 40.847 24.724 38.808 1.00 0.00 H new ATOM 0 HG2 GLU A 35 39.085 25.180 40.529 1.00 0.00 H new ATOM 0 HG3 GLU A 35 38.447 23.565 40.290 1.00 0.00 H new ATOM 558 N PRO A 36 40.565 25.625 35.998 1.00 0.00 N ATOM 559 CA PRO A 36 41.295 25.648 34.729 1.00 0.00 C ATOM 560 C PRO A 36 42.104 24.357 34.477 1.00 0.00 C ATOM 561 O PRO A 36 43.058 24.089 35.215 1.00 0.00 O ATOM 562 CB PRO A 36 42.186 26.895 34.790 1.00 0.00 C ATOM 563 CG PRO A 36 41.396 27.838 35.692 1.00 0.00 C ATOM 564 CD PRO A 36 40.768 26.885 36.705 1.00 0.00 C ATOM 0 HA PRO A 36 40.607 25.692 33.885 1.00 0.00 H new ATOM 0 HB2 PRO A 36 43.169 26.669 35.204 1.00 0.00 H new ATOM 0 HB3 PRO A 36 42.348 27.324 33.801 1.00 0.00 H new ATOM 0 HG2 PRO A 36 42.041 28.573 36.173 1.00 0.00 H new ATOM 0 HG3 PRO A 36 40.641 28.393 35.135 1.00 0.00 H new ATOM 0 HD2 PRO A 36 41.420 26.748 37.568 1.00 0.00 H new ATOM 0 HD3 PRO A 36 39.823 27.280 37.079 1.00 0.00 H new ATOM 572 N PRO A 37 41.737 23.540 33.466 1.00 0.00 N ATOM 573 CA PRO A 37 42.386 22.260 33.192 1.00 0.00 C ATOM 574 C PRO A 37 43.711 22.439 32.445 1.00 0.00 C ATOM 575 O PRO A 37 44.007 23.515 31.933 1.00 0.00 O ATOM 576 CB PRO A 37 41.377 21.463 32.368 1.00 0.00 C ATOM 577 CG PRO A 37 40.590 22.532 31.628 1.00 0.00 C ATOM 578 CD PRO A 37 40.582 23.713 32.592 1.00 0.00 C ATOM 0 HA PRO A 37 42.649 21.743 34.114 1.00 0.00 H new ATOM 0 HB2 PRO A 37 41.874 20.781 31.677 1.00 0.00 H new ATOM 0 HB3 PRO A 37 40.730 20.858 33.003 1.00 0.00 H new ATOM 0 HG2 PRO A 37 41.062 22.792 30.681 1.00 0.00 H new ATOM 0 HG3 PRO A 37 39.579 22.197 31.398 1.00 0.00 H new ATOM 0 HD2 PRO A 37 40.643 24.657 32.050 1.00 0.00 H new ATOM 0 HD3 PRO A 37 39.658 23.736 33.170 1.00 0.00 H new ATOM 586 N ALA A 38 44.497 21.361 32.333 1.00 0.00 N ATOM 587 CA ALA A 38 45.781 21.384 31.621 1.00 0.00 C ATOM 588 C ALA A 38 45.631 21.773 30.137 1.00 0.00 C ATOM 589 O ALA A 38 46.440 22.532 29.604 1.00 0.00 O ATOM 590 CB ALA A 38 46.437 20.006 31.780 1.00 0.00 C ATOM 0 H ALA A 38 44.262 20.452 32.731 1.00 0.00 H new ATOM 0 HA ALA A 38 46.416 22.155 32.057 1.00 0.00 H new ATOM 0 HB1 ALA A 38 47.394 19.997 31.259 1.00 0.00 H new ATOM 0 HB2 ALA A 38 46.598 19.799 32.838 1.00 0.00 H new ATOM 0 HB3 ALA A 38 45.786 19.242 31.356 1.00 0.00 H new ATOM 596 N ASP A 39 44.556 21.296 29.505 1.00 0.00 N ATOM 597 CA ASP A 39 44.219 21.439 28.081 1.00 0.00 C ATOM 598 C ASP A 39 43.626 22.819 27.696 1.00 0.00 C ATOM 599 O ASP A 39 43.289 23.063 26.532 1.00 0.00 O ATOM 600 CB ASP A 39 43.248 20.288 27.770 1.00 0.00 C ATOM 601 CG ASP A 39 42.956 20.095 26.285 1.00 0.00 C ATOM 602 OD1 ASP A 39 43.904 20.150 25.466 1.00 0.00 O ATOM 603 OD2 ASP A 39 41.776 19.842 25.948 1.00 0.00 O ATOM 0 H ASP A 39 43.847 20.762 30.007 1.00 0.00 H new ATOM 0 HA ASP A 39 45.128 21.388 27.481 1.00 0.00 H new ATOM 0 HB2 ASP A 39 43.661 19.362 28.170 1.00 0.00 H new ATOM 0 HB3 ASP A 39 42.309 20.470 28.292 1.00 0.00 H new ATOM 608 N THR A 40 43.486 23.722 28.675 1.00 0.00 N ATOM 609 CA THR A 40 42.981 25.098 28.519 1.00 0.00 C ATOM 610 C THR A 40 44.051 26.012 27.910 1.00 0.00 C ATOM 611 O THR A 40 45.186 25.578 27.714 1.00 0.00 O ATOM 612 CB THR A 40 42.456 25.537 29.886 1.00 0.00 C ATOM 613 OG1 THR A 40 41.323 26.332 29.741 1.00 0.00 O ATOM 614 CG2 THR A 40 43.431 26.305 30.769 1.00 0.00 C ATOM 0 H THR A 40 43.732 23.507 29.641 1.00 0.00 H new ATOM 0 HA THR A 40 42.158 25.157 27.807 1.00 0.00 H new ATOM 0 HB THR A 40 42.253 24.591 30.388 1.00 0.00 H new ATOM 0 HG1 THR A 40 41.453 26.953 28.994 1.00 0.00 H new ATOM 0 HG21 THR A 40 42.945 26.561 31.710 1.00 0.00 H new ATOM 0 HG22 THR A 40 44.306 25.686 30.969 1.00 0.00 H new ATOM 0 HG23 THR A 40 43.741 27.218 30.260 1.00 0.00 H new ATOM 622 N ASP A 41 43.733 27.274 27.597 1.00 0.00 N ATOM 623 CA ASP A 41 44.618 28.101 26.755 1.00 0.00 C ATOM 624 C ASP A 41 45.407 29.123 27.569 1.00 0.00 C ATOM 625 O ASP A 41 46.544 29.455 27.246 1.00 0.00 O ATOM 626 CB ASP A 41 43.756 28.845 25.730 1.00 0.00 C ATOM 627 CG ASP A 41 44.615 29.641 24.747 1.00 0.00 C ATOM 628 OD1 ASP A 41 45.329 29.009 23.931 1.00 0.00 O ATOM 629 OD2 ASP A 41 44.588 30.893 24.824 1.00 0.00 O ATOM 0 H ASP A 41 42.882 27.744 27.907 1.00 0.00 H new ATOM 0 HA ASP A 41 45.336 27.439 26.271 1.00 0.00 H new ATOM 0 HB2 ASP A 41 43.142 28.130 25.182 1.00 0.00 H new ATOM 0 HB3 ASP A 41 43.074 29.520 26.248 1.00 0.00 H new ATOM 634 N MET A 42 44.745 29.638 28.604 1.00 0.00 N ATOM 635 CA MET A 42 45.179 30.672 29.537 1.00 0.00 C ATOM 636 C MET A 42 45.494 32.044 28.915 1.00 0.00 C ATOM 637 O MET A 42 45.025 33.025 29.475 1.00 0.00 O ATOM 638 CB MET A 42 46.247 30.152 30.501 1.00 0.00 C ATOM 639 CG MET A 42 45.640 29.087 31.422 1.00 0.00 C ATOM 640 SD MET A 42 46.583 28.822 32.945 1.00 0.00 S ATOM 641 CE MET A 42 45.809 27.266 33.451 1.00 0.00 C ATOM 0 H MET A 42 43.806 29.311 28.830 1.00 0.00 H new ATOM 0 HA MET A 42 44.299 30.901 30.138 1.00 0.00 H new ATOM 0 HB2 MET A 42 47.081 29.729 29.941 1.00 0.00 H new ATOM 0 HB3 MET A 42 46.646 30.975 31.094 1.00 0.00 H new ATOM 0 HG2 MET A 42 44.623 29.380 31.681 1.00 0.00 H new ATOM 0 HG3 MET A 42 45.572 28.145 30.878 1.00 0.00 H new ATOM 0 HE1 MET A 42 46.255 26.925 34.385 1.00 0.00 H new ATOM 0 HE2 MET A 42 44.740 27.421 33.595 1.00 0.00 H new ATOM 0 HE3 MET A 42 45.965 26.514 32.678 1.00 0.00 H new ATOM 651 N GLU A 43 46.130 32.170 27.749 1.00 0.00 N ATOM 652 CA GLU A 43 46.390 33.474 27.108 1.00 0.00 C ATOM 653 C GLU A 43 45.083 34.208 26.755 1.00 0.00 C ATOM 654 O GLU A 43 44.871 35.341 27.199 1.00 0.00 O ATOM 655 CB GLU A 43 47.273 33.278 25.867 1.00 0.00 C ATOM 656 CG GLU A 43 47.684 34.613 25.230 1.00 0.00 C ATOM 657 CD GLU A 43 48.617 34.397 24.044 1.00 0.00 C ATOM 658 OE1 GLU A 43 49.724 33.841 24.236 1.00 0.00 O ATOM 659 OE2 GLU A 43 48.257 34.762 22.901 1.00 0.00 O ATOM 0 H GLU A 43 46.482 31.374 27.217 1.00 0.00 H new ATOM 0 HA GLU A 43 46.921 34.105 27.820 1.00 0.00 H new ATOM 0 HB2 GLU A 43 48.167 32.719 26.144 1.00 0.00 H new ATOM 0 HB3 GLU A 43 46.736 32.677 25.133 1.00 0.00 H new ATOM 0 HG2 GLU A 43 46.795 35.151 24.902 1.00 0.00 H new ATOM 0 HG3 GLU A 43 48.178 35.237 25.975 1.00 0.00 H new ATOM 666 N THR A 44 44.174 33.520 26.046 1.00 0.00 N ATOM 667 CA THR A 44 42.777 33.944 25.777 1.00 0.00 C ATOM 668 C THR A 44 41.934 33.982 27.044 1.00 0.00 C ATOM 669 O THR A 44 40.797 34.442 27.034 1.00 0.00 O ATOM 670 CB THR A 44 42.088 32.955 24.825 1.00 0.00 C ATOM 671 OG1 THR A 44 42.964 32.625 23.772 1.00 0.00 O ATOM 672 CG2 THR A 44 40.800 33.491 24.179 1.00 0.00 C ATOM 0 H THR A 44 44.393 32.617 25.625 1.00 0.00 H new ATOM 0 HA THR A 44 42.845 34.942 25.343 1.00 0.00 H new ATOM 0 HB THR A 44 41.825 32.098 25.444 1.00 0.00 H new ATOM 0 HG1 THR A 44 43.364 31.747 23.942 1.00 0.00 H new ATOM 0 HG21 THR A 44 40.378 32.730 23.522 1.00 0.00 H new ATOM 0 HG22 THR A 44 40.078 33.739 24.957 1.00 0.00 H new ATOM 0 HG23 THR A 44 41.029 34.385 23.599 1.00 0.00 H new ATOM 680 N LEU A 45 42.441 33.437 28.145 1.00 0.00 N ATOM 681 CA LEU A 45 41.663 33.240 29.349 1.00 0.00 C ATOM 682 C LEU A 45 42.035 34.265 30.423 1.00 0.00 C ATOM 683 O LEU A 45 41.190 34.591 31.238 1.00 0.00 O ATOM 684 CB LEU A 45 41.867 31.786 29.781 1.00 0.00 C ATOM 685 CG LEU A 45 40.686 31.133 30.484 1.00 0.00 C ATOM 686 CD1 LEU A 45 39.265 31.141 29.929 1.00 0.00 C ATOM 687 CD2 LEU A 45 41.070 29.743 31.014 1.00 0.00 C ATOM 0 H LEU A 45 43.408 33.120 28.221 1.00 0.00 H new ATOM 0 HA LEU A 45 40.601 33.408 29.172 1.00 0.00 H new ATOM 0 HB2 LEU A 45 42.112 31.195 28.898 1.00 0.00 H new ATOM 0 HB3 LEU A 45 42.731 31.741 30.444 1.00 0.00 H new ATOM 0 HG LEU A 45 40.534 31.888 31.256 1.00 0.00 H new ATOM 0 HD11 LEU A 45 38.604 30.610 30.614 1.00 0.00 H new ATOM 0 HD12 LEU A 45 38.923 32.170 29.819 1.00 0.00 H new ATOM 0 HD13 LEU A 45 39.251 30.648 28.957 1.00 0.00 H new ATOM 0 HD21 LEU A 45 40.211 29.294 31.513 1.00 0.00 H new ATOM 0 HD22 LEU A 45 41.379 29.109 30.183 1.00 0.00 H new ATOM 0 HD23 LEU A 45 41.893 29.838 31.723 1.00 0.00 H new ATOM 699 N LYS A 46 43.229 34.864 30.417 1.00 0.00 N ATOM 700 CA LYS A 46 43.538 36.006 31.287 1.00 0.00 C ATOM 701 C LYS A 46 42.637 37.205 30.932 1.00 0.00 C ATOM 702 O LYS A 46 42.074 37.831 31.827 1.00 0.00 O ATOM 703 CB LYS A 46 45.035 36.369 31.202 1.00 0.00 C ATOM 704 CG LYS A 46 45.912 35.825 32.345 1.00 0.00 C ATOM 705 CD LYS A 46 46.305 34.342 32.259 1.00 0.00 C ATOM 706 CE LYS A 46 45.216 33.326 32.636 1.00 0.00 C ATOM 707 NZ LYS A 46 45.053 33.164 34.100 1.00 0.00 N ATOM 0 H LYS A 46 44.002 34.576 29.817 1.00 0.00 H new ATOM 0 HA LYS A 46 43.332 35.729 32.321 1.00 0.00 H new ATOM 0 HB2 LYS A 46 45.429 35.997 30.256 1.00 0.00 H new ATOM 0 HB3 LYS A 46 45.128 37.455 31.181 1.00 0.00 H new ATOM 0 HG2 LYS A 46 46.825 36.418 32.387 1.00 0.00 H new ATOM 0 HG3 LYS A 46 45.385 35.985 33.286 1.00 0.00 H new ATOM 0 HD2 LYS A 46 46.630 34.133 31.240 1.00 0.00 H new ATOM 0 HD3 LYS A 46 47.165 34.178 32.908 1.00 0.00 H new ATOM 0 HE2 LYS A 46 44.267 33.643 32.204 1.00 0.00 H new ATOM 0 HE3 LYS A 46 45.461 32.360 32.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 44.305 32.467 34.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 45.948 32.834 34.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 44.791 34.077 34.523 1.00 0.00 H new ATOM 721 N MET A 47 42.360 37.404 29.638 1.00 0.00 N ATOM 722 CA MET A 47 41.324 38.304 29.100 1.00 0.00 C ATOM 723 C MET A 47 39.869 37.835 29.352 1.00 0.00 C ATOM 724 O MET A 47 38.937 38.270 28.675 1.00 0.00 O ATOM 725 CB MET A 47 41.624 38.597 27.617 1.00 0.00 C ATOM 726 CG MET A 47 41.537 37.357 26.726 1.00 0.00 C ATOM 727 SD MET A 47 41.849 37.640 24.967 1.00 0.00 S ATOM 728 CE MET A 47 43.649 37.837 25.026 1.00 0.00 C ATOM 0 H MET A 47 42.874 36.921 28.901 1.00 0.00 H new ATOM 0 HA MET A 47 41.378 39.237 29.661 1.00 0.00 H new ATOM 0 HB2 MET A 47 40.922 39.347 27.253 1.00 0.00 H new ATOM 0 HB3 MET A 47 42.622 39.027 27.533 1.00 0.00 H new ATOM 0 HG2 MET A 47 42.251 36.619 27.090 1.00 0.00 H new ATOM 0 HG3 MET A 47 40.544 36.921 26.836 1.00 0.00 H new ATOM 0 HE1 MET A 47 43.926 38.788 24.571 1.00 0.00 H new ATOM 0 HE2 MET A 47 43.983 37.820 26.063 1.00 0.00 H new ATOM 0 HE3 MET A 47 44.122 37.022 24.479 1.00 0.00 H new ATOM 738 N TYR A 48 39.668 36.924 30.309 1.00 0.00 N ATOM 739 CA TYR A 48 38.371 36.470 30.831 1.00 0.00 C ATOM 740 C TYR A 48 38.380 36.313 32.375 1.00 0.00 C ATOM 741 O TYR A 48 37.372 36.541 33.042 1.00 0.00 O ATOM 742 CB TYR A 48 38.056 35.141 30.125 1.00 0.00 C ATOM 743 CG TYR A 48 36.874 34.403 30.705 1.00 0.00 C ATOM 744 CD1 TYR A 48 35.563 34.841 30.448 1.00 0.00 C ATOM 745 CD2 TYR A 48 37.093 33.274 31.514 1.00 0.00 C ATOM 746 CE1 TYR A 48 34.469 34.143 30.996 1.00 0.00 C ATOM 747 CE2 TYR A 48 36.007 32.568 32.056 1.00 0.00 C ATOM 748 CZ TYR A 48 34.687 33.007 31.806 1.00 0.00 C ATOM 749 OH TYR A 48 33.634 32.318 32.318 1.00 0.00 O ATOM 0 H TYR A 48 40.449 36.456 30.768 1.00 0.00 H new ATOM 0 HA TYR A 48 37.599 37.212 30.627 1.00 0.00 H new ATOM 0 HB2 TYR A 48 37.866 35.338 29.070 1.00 0.00 H new ATOM 0 HB3 TYR A 48 38.934 34.497 30.176 1.00 0.00 H new ATOM 0 HD1 TYR A 48 35.395 35.711 29.831 1.00 0.00 H new ATOM 0 HD2 TYR A 48 38.102 32.948 31.720 1.00 0.00 H new ATOM 0 HE1 TYR A 48 33.462 34.477 30.796 1.00 0.00 H new ATOM 0 HE2 TYR A 48 36.180 31.691 32.663 1.00 0.00 H new ATOM 0 HH TYR A 48 33.938 31.439 32.628 1.00 0.00 H new ATOM 759 N MET A 49 39.531 35.939 32.945 1.00 0.00 N ATOM 760 CA MET A 49 39.784 35.712 34.375 1.00 0.00 C ATOM 761 C MET A 49 40.378 36.922 35.137 1.00 0.00 C ATOM 762 O MET A 49 40.466 36.867 36.367 1.00 0.00 O ATOM 763 CB MET A 49 40.703 34.475 34.497 1.00 0.00 C ATOM 764 CG MET A 49 40.062 33.177 33.981 1.00 0.00 C ATOM 765 SD MET A 49 38.423 32.749 34.617 1.00 0.00 S ATOM 766 CE MET A 49 38.879 32.505 36.341 1.00 0.00 C ATOM 0 H MET A 49 40.367 35.776 32.384 1.00 0.00 H new ATOM 0 HA MET A 49 38.819 35.550 34.856 1.00 0.00 H new ATOM 0 HB2 MET A 49 41.623 34.661 33.943 1.00 0.00 H new ATOM 0 HB3 MET A 49 40.982 34.342 35.542 1.00 0.00 H new ATOM 0 HG2 MET A 49 39.996 33.243 32.895 1.00 0.00 H new ATOM 0 HG3 MET A 49 40.738 32.353 34.210 1.00 0.00 H new ATOM 0 HE1 MET A 49 38.015 32.144 36.898 1.00 0.00 H new ATOM 0 HE2 MET A 49 39.683 31.772 36.404 1.00 0.00 H new ATOM 0 HE3 MET A 49 39.215 33.451 36.766 1.00 0.00 H new ATOM 776 N ALA A 50 40.792 38.007 34.467 1.00 0.00 N ATOM 777 CA ALA A 50 41.433 39.186 35.082 1.00 0.00 C ATOM 778 C ALA A 50 40.979 40.525 34.451 1.00 0.00 C ATOM 779 O ALA A 50 40.376 40.533 33.373 1.00 0.00 O ATOM 780 CB ALA A 50 42.955 39.003 34.987 1.00 0.00 C ATOM 0 H ALA A 50 40.689 38.094 33.456 1.00 0.00 H new ATOM 0 HA ALA A 50 41.123 39.248 36.125 1.00 0.00 H new ATOM 0 HB1 ALA A 50 43.453 39.862 35.435 1.00 0.00 H new ATOM 0 HB2 ALA A 50 43.246 38.097 35.518 1.00 0.00 H new ATOM 0 HB3 ALA A 50 43.247 38.920 33.940 1.00 0.00 H new ATOM 786 N THR A 51 41.269 41.653 35.124 1.00 0.00 N ATOM 787 CA THR A 51 40.746 42.997 34.797 1.00 0.00 C ATOM 788 C THR A 51 41.730 44.122 35.115 1.00 0.00 C ATOM 789 O THR A 51 42.436 44.081 36.123 1.00 0.00 O ATOM 790 CB THR A 51 39.399 43.219 35.504 1.00 0.00 C ATOM 791 OG1 THR A 51 38.873 44.459 35.097 1.00 0.00 O ATOM 792 CG2 THR A 51 39.455 43.216 37.034 1.00 0.00 C ATOM 0 H THR A 51 41.890 41.658 35.933 1.00 0.00 H new ATOM 0 HA THR A 51 40.599 43.031 33.718 1.00 0.00 H new ATOM 0 HB THR A 51 38.777 42.371 35.215 1.00 0.00 H new ATOM 0 HG1 THR A 51 38.012 44.611 35.541 1.00 0.00 H new ATOM 0 HG21 THR A 51 38.455 43.380 37.435 1.00 0.00 H new ATOM 0 HG22 THR A 51 39.832 42.255 37.382 1.00 0.00 H new ATOM 0 HG23 THR A 51 40.118 44.011 37.375 1.00 0.00 H new