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 Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -126:sc= 1.38 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0276 X(o=-0.028,f=-0.0099) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 150:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.183 K(o=-0.18,f=-4!) USER MOD Single : A 29 THR OG1 : rot 18:sc= 1.09 USER MOD Single : A 32 SER OG : rot -24:sc= 1.04 USER MOD Single : A 40 THR OG1 : rot -170:sc= -0.636 USER MOD Single : A 42 MET CE :methyl -177:sc= 0 (180deg=-0.0282) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -178:sc= 0 (180deg=-0.00423) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl -133:sc= 0 (180deg=-0.434) USER MOD Single : A 51 THR OG1 : rot -36:sc= 0.0863 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 31.300 35.673 25.617 1.00 0.00 N ATOM 30 CA VAL A 3 32.700 36.058 25.894 1.00 0.00 C ATOM 31 C VAL A 3 33.652 34.987 25.367 1.00 0.00 C ATOM 32 O VAL A 3 33.407 33.796 25.547 1.00 0.00 O ATOM 33 CB VAL A 3 33.016 36.285 27.400 1.00 0.00 C ATOM 34 CG1 VAL A 3 32.538 37.652 27.914 1.00 0.00 C ATOM 35 CG2 VAL A 3 32.465 35.190 28.333 1.00 0.00 C ATOM 0 HA VAL A 3 32.841 37.011 25.385 1.00 0.00 H new ATOM 0 HB VAL A 3 34.105 36.244 27.435 1.00 0.00 H new ATOM 0 HG11 VAL A 3 32.787 37.751 28.971 1.00 0.00 H new ATOM 0 HG12 VAL A 3 33.029 38.445 27.350 1.00 0.00 H new ATOM 0 HG13 VAL A 3 31.458 37.731 27.787 1.00 0.00 H new ATOM 0 HG21 VAL A 3 32.729 35.424 29.364 1.00 0.00 H new ATOM 0 HG22 VAL A 3 31.380 35.143 28.238 1.00 0.00 H new ATOM 0 HG23 VAL A 3 32.895 34.227 28.058 1.00 0.00 H new ATOM 45 N ASN A 4 34.758 35.405 24.748 1.00 0.00 N ATOM 46 CA ASN A 4 35.802 34.471 24.336 1.00 0.00 C ATOM 47 C ASN A 4 36.591 33.929 25.536 1.00 0.00 C ATOM 48 O ASN A 4 37.000 34.672 26.430 1.00 0.00 O ATOM 49 CB ASN A 4 36.726 35.094 23.284 1.00 0.00 C ATOM 50 CG ASN A 4 36.045 35.117 21.922 1.00 0.00 C ATOM 51 OD1 ASN A 4 35.991 34.111 21.228 1.00 0.00 O ATOM 52 ND2 ASN A 4 35.463 36.228 21.520 1.00 0.00 N ATOM 0 H ASN A 4 34.951 36.381 24.523 1.00 0.00 H new ATOM 0 HA ASN A 4 35.307 33.618 23.871 1.00 0.00 H new ATOM 0 HB2 ASN A 4 36.993 36.108 23.581 1.00 0.00 H new ATOM 0 HB3 ASN A 4 37.654 34.525 23.224 1.00 0.00 H new ATOM 0 HD21 ASN A 4 34.967 36.250 20.629 1.00 0.00 H new ATOM 0 HD22 ASN A 4 35.509 37.066 22.099 1.00 0.00 H new ATOM 59 N THR A 5 36.832 32.619 25.523 1.00 0.00 N ATOM 60 CA THR A 5 37.648 31.868 26.481 1.00 0.00 C ATOM 61 C THR A 5 38.715 31.138 25.691 1.00 0.00 C ATOM 62 O THR A 5 38.496 30.661 24.575 1.00 0.00 O ATOM 63 CB THR A 5 36.797 30.864 27.260 1.00 0.00 C ATOM 64 OG1 THR A 5 36.162 29.964 26.395 1.00 0.00 O ATOM 65 CG2 THR A 5 35.774 31.603 28.100 1.00 0.00 C ATOM 0 H THR A 5 36.440 32.015 24.800 1.00 0.00 H new ATOM 0 HA THR A 5 38.093 32.549 27.206 1.00 0.00 H new ATOM 0 HB THR A 5 37.452 30.290 27.916 1.00 0.00 H new ATOM 0 HG1 THR A 5 35.198 29.967 26.570 1.00 0.00 H new ATOM 0 HG21 THR A 5 35.170 30.884 28.653 1.00 0.00 H new ATOM 0 HG22 THR A 5 36.286 32.262 28.801 1.00 0.00 H new ATOM 0 HG23 THR A 5 35.129 32.195 27.451 1.00 0.00 H new ATOM 73 N GLY A 6 39.862 30.969 26.328 1.00 0.00 N ATOM 74 CA GLY A 6 40.801 29.922 25.969 1.00 0.00 C ATOM 75 C GLY A 6 40.406 28.521 26.448 1.00 0.00 C ATOM 76 O GLY A 6 41.195 27.596 26.278 1.00 0.00 O ATOM 0 H GLY A 6 40.167 31.553 27.107 1.00 0.00 H new ATOM 0 HA2 GLY A 6 40.908 29.904 24.884 1.00 0.00 H new ATOM 0 HA3 GLY A 6 41.778 30.171 26.382 1.00 0.00 H new ATOM 80 N LEU A 7 39.243 28.350 27.095 1.00 0.00 N ATOM 81 CA LEU A 7 38.865 27.089 27.741 1.00 0.00 C ATOM 82 C LEU A 7 38.788 25.962 26.693 1.00 0.00 C ATOM 83 O LEU A 7 38.575 26.268 25.511 1.00 0.00 O ATOM 84 CB LEU A 7 37.552 27.251 28.534 1.00 0.00 C ATOM 85 CG LEU A 7 37.756 27.772 29.972 1.00 0.00 C ATOM 86 CD1 LEU A 7 36.413 28.243 30.543 1.00 0.00 C ATOM 87 CD2 LEU A 7 38.341 26.690 30.902 1.00 0.00 C ATOM 0 H LEU A 7 38.540 29.084 27.184 1.00 0.00 H new ATOM 0 HA LEU A 7 39.632 26.811 28.464 1.00 0.00 H new ATOM 0 HB2 LEU A 7 36.897 27.937 27.998 1.00 0.00 H new ATOM 0 HB3 LEU A 7 37.041 26.289 28.575 1.00 0.00 H new ATOM 0 HG LEU A 7 38.465 28.598 29.923 1.00 0.00 H new ATOM 0 HD11 LEU A 7 36.558 28.611 31.559 1.00 0.00 H new ATOM 0 HD12 LEU A 7 36.014 29.044 29.921 1.00 0.00 H new ATOM 0 HD13 LEU A 7 35.711 27.409 30.556 1.00 0.00 H new ATOM 0 HD21 LEU A 7 38.468 27.101 31.904 1.00 0.00 H new ATOM 0 HD22 LEU A 7 37.661 25.839 30.942 1.00 0.00 H new ATOM 0 HD23 LEU A 7 39.308 26.364 30.518 1.00 0.00 H new ATOM 99 N PRO A 8 38.985 24.683 27.064 1.00 0.00 N ATOM 100 CA PRO A 8 38.994 23.622 26.062 1.00 0.00 C ATOM 101 C PRO A 8 37.565 23.396 25.535 1.00 0.00 C ATOM 102 O PRO A 8 36.603 23.841 26.158 1.00 0.00 O ATOM 103 CB PRO A 8 39.598 22.428 26.795 1.00 0.00 C ATOM 104 CG PRO A 8 39.013 22.592 28.187 1.00 0.00 C ATOM 105 CD PRO A 8 39.089 24.101 28.411 1.00 0.00 C ATOM 0 HA PRO A 8 39.578 23.841 25.168 1.00 0.00 H new ATOM 0 HB2 PRO A 8 39.311 21.480 26.340 1.00 0.00 H new ATOM 0 HB3 PRO A 8 40.687 22.461 26.803 1.00 0.00 H new ATOM 0 HG2 PRO A 8 37.988 22.226 28.240 1.00 0.00 H new ATOM 0 HG3 PRO A 8 39.586 22.043 28.934 1.00 0.00 H new ATOM 0 HD2 PRO A 8 38.281 24.447 29.056 1.00 0.00 H new ATOM 0 HD3 PRO A 8 40.025 24.383 28.893 1.00 0.00 H new ATOM 113 N ALA A 9 37.421 22.738 24.378 1.00 0.00 N ATOM 114 CA ALA A 9 36.153 22.634 23.630 1.00 0.00 C ATOM 115 C ALA A 9 34.935 22.146 24.447 1.00 0.00 C ATOM 116 O ALA A 9 33.795 22.492 24.135 1.00 0.00 O ATOM 117 CB ALA A 9 36.397 21.721 22.424 1.00 0.00 C ATOM 0 H ALA A 9 38.194 22.252 23.924 1.00 0.00 H new ATOM 0 HA ALA A 9 35.876 23.645 23.332 1.00 0.00 H new ATOM 0 HB1 ALA A 9 35.476 21.624 21.849 1.00 0.00 H new ATOM 0 HB2 ALA A 9 37.175 22.152 21.793 1.00 0.00 H new ATOM 0 HB3 ALA A 9 36.714 20.737 22.771 1.00 0.00 H new ATOM 123 N GLY A 10 35.162 21.385 25.520 1.00 0.00 N ATOM 124 CA GLY A 10 34.161 21.082 26.536 1.00 0.00 C ATOM 125 C GLY A 10 34.049 22.217 27.555 1.00 0.00 C ATOM 126 O GLY A 10 34.463 22.038 28.700 1.00 0.00 O ATOM 0 H GLY A 10 36.068 20.955 25.707 1.00 0.00 H new ATOM 0 HA2 GLY A 10 33.194 20.919 26.061 1.00 0.00 H new ATOM 0 HA3 GLY A 10 34.425 20.156 27.046 1.00 0.00 H new ATOM 130 N TRP A 11 33.464 23.349 27.147 1.00 0.00 N ATOM 131 CA TRP A 11 33.068 24.446 28.032 1.00 0.00 C ATOM 132 C TRP A 11 31.733 25.128 27.637 1.00 0.00 C ATOM 133 O TRP A 11 31.363 25.191 26.461 1.00 0.00 O ATOM 134 CB TRP A 11 34.202 25.479 28.101 1.00 0.00 C ATOM 135 CG TRP A 11 34.111 26.568 27.080 1.00 0.00 C ATOM 136 CD1 TRP A 11 34.363 26.426 25.759 1.00 0.00 C ATOM 137 CD2 TRP A 11 33.598 27.930 27.244 1.00 0.00 C ATOM 138 NE1 TRP A 11 34.012 27.580 25.093 1.00 0.00 N ATOM 139 CE2 TRP A 11 33.537 28.546 25.957 1.00 0.00 C ATOM 140 CE3 TRP A 11 33.151 28.693 28.342 1.00 0.00 C ATOM 141 CZ2 TRP A 11 33.088 29.860 25.776 1.00 0.00 C ATOM 142 CZ3 TRP A 11 32.677 30.012 28.167 1.00 0.00 C ATOM 143 CH2 TRP A 11 32.651 30.595 26.892 1.00 0.00 C ATOM 0 H TRP A 11 33.248 23.530 26.167 1.00 0.00 H new ATOM 0 HA TRP A 11 32.890 24.008 29.014 1.00 0.00 H new ATOM 0 HB2 TRP A 11 34.207 25.929 29.094 1.00 0.00 H new ATOM 0 HB3 TRP A 11 35.154 24.963 27.980 1.00 0.00 H new ATOM 0 HD1 TRP A 11 34.777 25.542 25.296 1.00 0.00 H new ATOM 0 HE1 TRP A 11 34.093 27.705 24.084 1.00 0.00 H new ATOM 0 HE3 TRP A 11 33.171 28.262 29.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 33.078 30.303 24.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 32.332 30.576 29.021 1.00 0.00 H new ATOM 0 HH2 TRP A 11 32.296 31.607 26.767 1.00 0.00 H new ATOM 154 N GLU A 12 31.070 25.696 28.650 1.00 0.00 N ATOM 155 CA GLU A 12 29.829 26.490 28.658 1.00 0.00 C ATOM 156 C GLU A 12 29.517 26.738 30.143 1.00 0.00 C ATOM 157 O GLU A 12 29.467 25.765 30.890 1.00 0.00 O ATOM 158 CB GLU A 12 28.672 25.720 27.983 1.00 0.00 C ATOM 159 CG GLU A 12 27.303 26.416 28.047 1.00 0.00 C ATOM 160 CD GLU A 12 27.170 27.517 27.001 1.00 0.00 C ATOM 161 OE1 GLU A 12 26.821 27.197 25.842 1.00 0.00 O ATOM 162 OE2 GLU A 12 27.378 28.713 27.316 1.00 0.00 O ATOM 0 H GLU A 12 31.431 25.600 29.599 1.00 0.00 H new ATOM 0 HA GLU A 12 29.945 27.420 28.102 1.00 0.00 H new ATOM 0 HB2 GLU A 12 28.929 25.552 26.937 1.00 0.00 H new ATOM 0 HB3 GLU A 12 28.586 24.739 28.451 1.00 0.00 H new ATOM 0 HG2 GLU A 12 26.514 25.678 27.898 1.00 0.00 H new ATOM 0 HG3 GLU A 12 27.159 26.841 29.040 1.00 0.00 H new ATOM 169 N VAL A 13 29.345 27.975 30.620 1.00 0.00 N ATOM 170 CA VAL A 13 29.154 28.215 32.069 1.00 0.00 C ATOM 171 C VAL A 13 27.752 27.786 32.505 1.00 0.00 C ATOM 172 O VAL A 13 26.750 28.209 31.920 1.00 0.00 O ATOM 173 CB VAL A 13 29.395 29.675 32.508 1.00 0.00 C ATOM 174 CG1 VAL A 13 29.324 29.848 34.033 1.00 0.00 C ATOM 175 CG2 VAL A 13 30.762 30.187 32.016 1.00 0.00 C ATOM 0 H VAL A 13 29.333 28.816 30.043 1.00 0.00 H new ATOM 0 HA VAL A 13 29.914 27.609 32.561 1.00 0.00 H new ATOM 0 HB VAL A 13 28.595 30.260 32.054 1.00 0.00 H new ATOM 0 HG11 VAL A 13 29.500 30.893 34.289 1.00 0.00 H new ATOM 0 HG12 VAL A 13 28.338 29.549 34.388 1.00 0.00 H new ATOM 0 HG13 VAL A 13 30.084 29.225 34.506 1.00 0.00 H new ATOM 0 HG21 VAL A 13 30.903 31.218 32.341 1.00 0.00 H new ATOM 0 HG22 VAL A 13 31.555 29.564 32.431 1.00 0.00 H new ATOM 0 HG23 VAL A 13 30.797 30.141 30.928 1.00 0.00 H new ATOM 185 N ARG A 14 27.707 26.987 33.573 1.00 0.00 N ATOM 186 CA ARG A 14 26.505 26.585 34.293 1.00 0.00 C ATOM 187 C ARG A 14 26.491 27.151 35.711 1.00 0.00 C ATOM 188 O ARG A 14 27.438 26.978 36.471 1.00 0.00 O ATOM 189 CB ARG A 14 26.422 25.050 34.372 1.00 0.00 C ATOM 190 CG ARG A 14 26.019 24.394 33.048 1.00 0.00 C ATOM 191 CD ARG A 14 24.518 24.539 32.765 1.00 0.00 C ATOM 192 NE ARG A 14 24.244 24.522 31.320 1.00 0.00 N ATOM 193 CZ ARG A 14 24.007 25.578 30.552 1.00 0.00 C ATOM 194 NH1 ARG A 14 23.883 26.799 31.025 1.00 0.00 N ATOM 195 NH2 ARG A 14 23.888 25.444 29.254 1.00 0.00 N ATOM 0 H ARG A 14 28.553 26.584 33.977 1.00 0.00 H new ATOM 0 HA ARG A 14 25.649 26.979 33.746 1.00 0.00 H new ATOM 0 HB2 ARG A 14 27.389 24.657 34.684 1.00 0.00 H new ATOM 0 HB3 ARG A 14 25.702 24.772 35.141 1.00 0.00 H new ATOM 0 HG2 ARG A 14 26.586 24.844 32.233 1.00 0.00 H new ATOM 0 HG3 ARG A 14 26.282 23.337 33.073 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.974 23.729 33.250 1.00 0.00 H new ATOM 0 HD3 ARG A 14 24.153 25.471 33.196 1.00 0.00 H new ATOM 0 HE ARG A 14 24.235 23.610 30.864 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.969 26.969 32.027 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.701 27.576 30.390 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.977 24.522 28.826 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.706 26.261 28.672 1.00 0.00 H new ATOM 209 N HIS A 15 25.355 27.724 36.101 1.00 0.00 N ATOM 210 CA HIS A 15 25.045 28.167 37.472 1.00 0.00 C ATOM 211 C HIS A 15 24.099 27.185 38.204 1.00 0.00 C ATOM 212 O HIS A 15 23.334 27.564 39.090 1.00 0.00 O ATOM 213 CB HIS A 15 24.493 29.600 37.403 1.00 0.00 C ATOM 214 CG HIS A 15 25.488 30.579 36.842 1.00 0.00 C ATOM 215 ND1 HIS A 15 25.363 31.257 35.627 1.00 0.00 N ATOM 216 CD2 HIS A 15 26.684 30.899 37.412 1.00 0.00 C ATOM 217 CE1 HIS A 15 26.503 31.957 35.492 1.00 0.00 C ATOM 218 NE2 HIS A 15 27.313 31.763 36.548 1.00 0.00 N ATOM 0 H HIS A 15 24.590 27.903 35.450 1.00 0.00 H new ATOM 0 HA HIS A 15 25.954 28.170 38.073 1.00 0.00 H new ATOM 0 HB2 HIS A 15 23.594 29.609 36.787 1.00 0.00 H new ATOM 0 HB3 HIS A 15 24.198 29.920 38.402 1.00 0.00 H new ATOM 0 HD2 HIS A 15 27.063 30.543 38.358 1.00 0.00 H new ATOM 0 HE1 HIS A 15 26.737 32.590 34.649 1.00 0.00 H new ATOM 0 HE2 HIS A 15 28.232 32.183 36.684 1.00 0.00 H new ATOM 226 N SER A 16 24.113 25.916 37.790 1.00 0.00 N ATOM 227 CA SER A 16 23.187 24.856 38.210 1.00 0.00 C ATOM 228 C SER A 16 23.496 24.262 39.601 1.00 0.00 C ATOM 229 O SER A 16 23.657 23.051 39.758 1.00 0.00 O ATOM 230 CB SER A 16 23.161 23.751 37.146 1.00 0.00 C ATOM 231 OG SER A 16 22.813 24.222 35.854 1.00 0.00 O ATOM 0 H SER A 16 24.804 25.581 37.119 1.00 0.00 H new ATOM 0 HA SER A 16 22.205 25.319 38.305 1.00 0.00 H new ATOM 0 HB2 SER A 16 24.142 23.278 37.100 1.00 0.00 H new ATOM 0 HB3 SER A 16 22.450 22.982 37.448 1.00 0.00 H new ATOM 0 HG SER A 16 22.815 23.474 35.221 1.00 0.00 H new ATOM 237 N ASN A 17 23.591 25.109 40.627 1.00 0.00 N ATOM 238 CA ASN A 17 23.918 24.769 41.997 1.00 0.00 C ATOM 239 C ASN A 17 23.342 25.848 42.914 1.00 0.00 C ATOM 240 O ASN A 17 23.409 27.049 42.654 1.00 0.00 O ATOM 241 CB ASN A 17 25.440 24.642 42.196 1.00 0.00 C ATOM 242 CG ASN A 17 25.962 23.276 41.772 1.00 0.00 C ATOM 243 OD1 ASN A 17 26.692 23.143 40.798 1.00 0.00 O ATOM 244 ND2 ASN A 17 25.619 22.229 42.500 1.00 0.00 N ATOM 0 H ASN A 17 23.430 26.109 40.508 1.00 0.00 H new ATOM 0 HA ASN A 17 23.482 23.800 42.241 1.00 0.00 H new ATOM 0 HB2 ASN A 17 25.946 25.417 41.621 1.00 0.00 H new ATOM 0 HB3 ASN A 17 25.683 24.813 43.245 1.00 0.00 H new ATOM 0 HD21 ASN A 17 25.963 21.301 42.252 1.00 0.00 H new ATOM 0 HD22 ASN A 17 25.011 22.348 43.310 1.00 0.00 H new ATOM 251 N SER A 18 22.776 25.384 44.013 1.00 0.00 N ATOM 252 CA SER A 18 22.320 26.191 45.145 1.00 0.00 C ATOM 253 C SER A 18 23.484 26.940 45.815 1.00 0.00 C ATOM 254 O SER A 18 23.325 28.072 46.284 1.00 0.00 O ATOM 255 CB SER A 18 21.642 25.251 46.146 1.00 0.00 C ATOM 256 OG SER A 18 20.985 25.965 47.171 1.00 0.00 O ATOM 0 H SER A 18 22.611 24.387 44.154 1.00 0.00 H new ATOM 0 HA SER A 18 21.621 26.949 44.792 1.00 0.00 H new ATOM 0 HB2 SER A 18 20.923 24.620 45.623 1.00 0.00 H new ATOM 0 HB3 SER A 18 22.388 24.588 46.585 1.00 0.00 H new ATOM 0 HG SER A 18 20.563 25.334 47.790 1.00 0.00 H new ATOM 262 N LYS A 19 24.684 26.351 45.827 1.00 0.00 N ATOM 263 CA LYS A 19 25.919 27.054 46.187 1.00 0.00 C ATOM 264 C LYS A 19 26.317 28.066 45.086 1.00 0.00 C ATOM 265 O LYS A 19 26.137 27.810 43.894 1.00 0.00 O ATOM 266 CB LYS A 19 27.023 26.023 46.490 1.00 0.00 C ATOM 267 CG LYS A 19 27.001 25.460 47.927 1.00 0.00 C ATOM 268 CD LYS A 19 25.717 24.704 48.306 1.00 0.00 C ATOM 269 CE LYS A 19 25.851 24.047 49.686 1.00 0.00 C ATOM 270 NZ LYS A 19 24.574 23.431 50.116 1.00 0.00 N ATOM 0 H LYS A 19 24.826 25.370 45.586 1.00 0.00 H new ATOM 0 HA LYS A 19 25.763 27.642 47.091 1.00 0.00 H new ATOM 0 HB2 LYS A 19 26.930 25.194 45.788 1.00 0.00 H new ATOM 0 HB3 LYS A 19 27.993 26.486 46.310 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.851 24.789 48.052 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.140 26.284 48.627 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.873 25.393 48.308 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.505 23.942 47.556 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.631 23.287 49.655 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.162 24.793 50.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 24.697 22.995 51.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 23.836 24.162 50.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 24.291 22.703 49.430 1.00 0.00 H new ATOM 284 N ASN A 20 26.856 29.226 45.470 1.00 0.00 N ATOM 285 CA ASN A 20 27.010 30.420 44.617 1.00 0.00 C ATOM 286 C ASN A 20 28.258 30.394 43.693 1.00 0.00 C ATOM 287 O ASN A 20 28.861 31.436 43.424 1.00 0.00 O ATOM 288 CB ASN A 20 26.955 31.680 45.508 1.00 0.00 C ATOM 289 CG ASN A 20 25.631 31.828 46.255 1.00 0.00 C ATOM 290 OD1 ASN A 20 24.558 31.882 45.664 1.00 0.00 O ATOM 291 ND2 ASN A 20 25.646 31.906 47.570 1.00 0.00 N ATOM 0 H ASN A 20 27.211 29.371 46.415 1.00 0.00 H new ATOM 0 HA ASN A 20 26.177 30.433 43.914 1.00 0.00 H new ATOM 0 HB2 ASN A 20 27.771 31.643 46.230 1.00 0.00 H new ATOM 0 HB3 ASN A 20 27.117 32.563 44.889 1.00 0.00 H new ATOM 0 HD21 ASN A 20 24.772 32.010 48.085 1.00 0.00 H new ATOM 0 HD22 ASN A 20 26.532 31.862 48.073 1.00 0.00 H new ATOM 298 N LEU A 21 28.671 29.210 43.220 1.00 0.00 N ATOM 299 CA LEU A 21 29.772 29.000 42.263 1.00 0.00 C ATOM 300 C LEU A 21 29.226 28.599 40.876 1.00 0.00 C ATOM 301 O LEU A 21 28.125 28.040 40.804 1.00 0.00 O ATOM 302 CB LEU A 21 30.711 27.889 42.794 1.00 0.00 C ATOM 303 CG LEU A 21 31.903 28.338 43.664 1.00 0.00 C ATOM 304 CD1 LEU A 21 32.969 29.091 42.860 1.00 0.00 C ATOM 305 CD2 LEU A 21 31.472 29.179 44.871 1.00 0.00 C ATOM 0 H LEU A 21 28.231 28.335 43.504 1.00 0.00 H new ATOM 0 HA LEU A 21 30.325 29.934 42.158 1.00 0.00 H new ATOM 0 HB2 LEU A 21 30.112 27.188 43.375 1.00 0.00 H new ATOM 0 HB3 LEU A 21 31.104 27.339 41.938 1.00 0.00 H new ATOM 0 HG LEU A 21 32.346 27.414 44.036 1.00 0.00 H new ATOM 0 HD11 LEU A 21 33.784 29.383 43.521 1.00 0.00 H new ATOM 0 HD12 LEU A 21 33.355 28.444 42.072 1.00 0.00 H new ATOM 0 HD13 LEU A 21 32.527 29.982 42.414 1.00 0.00 H new ATOM 0 HD21 LEU A 21 32.352 29.467 45.447 1.00 0.00 H new ATOM 0 HD22 LEU A 21 30.956 30.075 44.525 1.00 0.00 H new ATOM 0 HD23 LEU A 21 30.801 28.595 45.501 1.00 0.00 H new ATOM 317 N PRO A 22 30.004 28.803 39.793 1.00 0.00 N ATOM 318 CA PRO A 22 29.753 28.196 38.495 1.00 0.00 C ATOM 319 C PRO A 22 30.411 26.808 38.418 1.00 0.00 C ATOM 320 O PRO A 22 31.229 26.430 39.258 1.00 0.00 O ATOM 321 CB PRO A 22 30.406 29.159 37.496 1.00 0.00 C ATOM 322 CG PRO A 22 31.664 29.598 38.257 1.00 0.00 C ATOM 323 CD PRO A 22 31.246 29.564 39.734 1.00 0.00 C ATOM 0 HA PRO A 22 28.691 28.048 38.298 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.649 28.668 36.554 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.758 30.002 37.258 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.500 28.926 38.065 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.982 30.596 37.957 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.018 29.096 40.345 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.102 30.573 40.120 1.00 0.00 H new ATOM 331 N TYR A 23 30.120 26.083 37.344 1.00 0.00 N ATOM 332 CA TYR A 23 30.998 25.066 36.750 1.00 0.00 C ATOM 333 C TYR A 23 30.881 25.129 35.216 1.00 0.00 C ATOM 334 O TYR A 23 29.945 25.737 34.705 1.00 0.00 O ATOM 335 CB TYR A 23 30.655 23.670 37.292 1.00 0.00 C ATOM 336 CG TYR A 23 29.295 23.130 36.882 1.00 0.00 C ATOM 337 CD1 TYR A 23 29.159 22.405 35.682 1.00 0.00 C ATOM 338 CD2 TYR A 23 28.172 23.329 37.705 1.00 0.00 C ATOM 339 CE1 TYR A 23 27.910 21.875 35.303 1.00 0.00 C ATOM 340 CE2 TYR A 23 26.924 22.788 37.345 1.00 0.00 C ATOM 341 CZ TYR A 23 26.789 22.060 36.140 1.00 0.00 C ATOM 342 OH TYR A 23 25.579 21.546 35.792 1.00 0.00 O ATOM 0 H TYR A 23 29.238 26.186 36.842 1.00 0.00 H new ATOM 0 HA TYR A 23 32.033 25.268 37.026 1.00 0.00 H new ATOM 0 HB2 TYR A 23 31.421 22.970 36.958 1.00 0.00 H new ATOM 0 HB3 TYR A 23 30.703 23.699 38.381 1.00 0.00 H new ATOM 0 HD1 TYR A 23 30.020 22.254 35.047 1.00 0.00 H new ATOM 0 HD2 TYR A 23 28.268 23.899 38.617 1.00 0.00 H new ATOM 0 HE1 TYR A 23 27.811 21.330 34.376 1.00 0.00 H new ATOM 0 HE2 TYR A 23 26.069 22.929 37.989 1.00 0.00 H new ATOM 0 HH TYR A 23 25.069 21.332 36.601 1.00 0.00 H new ATOM 352 N TYR A 24 31.789 24.508 34.457 1.00 0.00 N ATOM 353 CA TYR A 24 31.666 24.478 32.993 1.00 0.00 C ATOM 354 C TYR A 24 31.055 23.142 32.531 1.00 0.00 C ATOM 355 O TYR A 24 31.572 22.075 32.854 1.00 0.00 O ATOM 356 CB TYR A 24 33.031 24.733 32.337 1.00 0.00 C ATOM 357 CG TYR A 24 33.850 25.874 32.923 1.00 0.00 C ATOM 358 CD1 TYR A 24 33.305 27.172 33.012 1.00 0.00 C ATOM 359 CD2 TYR A 24 35.160 25.637 33.386 1.00 0.00 C ATOM 360 CE1 TYR A 24 34.058 28.222 33.572 1.00 0.00 C ATOM 361 CE2 TYR A 24 35.922 26.685 33.936 1.00 0.00 C ATOM 362 CZ TYR A 24 35.371 27.982 34.037 1.00 0.00 C ATOM 363 OH TYR A 24 36.110 28.990 34.575 1.00 0.00 O ATOM 0 H TYR A 24 32.608 24.024 34.824 1.00 0.00 H new ATOM 0 HA TYR A 24 30.992 25.275 32.678 1.00 0.00 H new ATOM 0 HB2 TYR A 24 33.620 23.818 32.403 1.00 0.00 H new ATOM 0 HB3 TYR A 24 32.871 24.934 31.278 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.306 27.361 32.649 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.582 24.645 33.318 1.00 0.00 H new ATOM 0 HE1 TYR A 24 33.632 29.212 33.646 1.00 0.00 H new ATOM 0 HE2 TYR A 24 36.928 26.498 34.281 1.00 0.00 H new ATOM 0 HH TYR A 24 36.988 28.645 34.842 1.00 0.00 H new ATOM 373 N PHE A 25 29.965 23.164 31.766 1.00 0.00 N ATOM 374 CA PHE A 25 29.461 21.980 31.071 1.00 0.00 C ATOM 375 C PHE A 25 30.345 21.642 29.865 1.00 0.00 C ATOM 376 O PHE A 25 30.882 22.546 29.226 1.00 0.00 O ATOM 377 CB PHE A 25 28.011 22.222 30.637 1.00 0.00 C ATOM 378 CG PHE A 25 27.415 21.087 29.831 1.00 0.00 C ATOM 379 CD1 PHE A 25 27.216 19.838 30.450 1.00 0.00 C ATOM 380 CD2 PHE A 25 27.076 21.262 28.474 1.00 0.00 C ATOM 381 CE1 PHE A 25 26.658 18.776 29.716 1.00 0.00 C ATOM 382 CE2 PHE A 25 26.504 20.202 27.750 1.00 0.00 C ATOM 383 CZ PHE A 25 26.295 18.960 28.370 1.00 0.00 C ATOM 0 H PHE A 25 29.406 24.003 31.610 1.00 0.00 H new ATOM 0 HA PHE A 25 29.489 21.127 31.750 1.00 0.00 H new ATOM 0 HB2 PHE A 25 27.399 22.385 31.524 1.00 0.00 H new ATOM 0 HB3 PHE A 25 27.967 23.137 30.046 1.00 0.00 H new ATOM 0 HD1 PHE A 25 27.491 19.696 31.485 1.00 0.00 H new ATOM 0 HD2 PHE A 25 27.256 22.211 27.991 1.00 0.00 H new ATOM 0 HE1 PHE A 25 26.508 17.816 30.188 1.00 0.00 H new ATOM 0 HE2 PHE A 25 26.225 20.343 26.716 1.00 0.00 H new ATOM 0 HZ PHE A 25 25.855 18.146 27.813 1.00 0.00 H new ATOM 393 N ASN A 26 30.451 20.358 29.514 1.00 0.00 N ATOM 394 CA ASN A 26 31.154 19.917 28.310 1.00 0.00 C ATOM 395 C ASN A 26 30.148 19.643 27.170 1.00 0.00 C ATOM 396 O ASN A 26 29.607 18.538 27.096 1.00 0.00 O ATOM 397 CB ASN A 26 32.008 18.672 28.611 1.00 0.00 C ATOM 398 CG ASN A 26 33.205 18.937 29.517 1.00 0.00 C ATOM 399 OD1 ASN A 26 33.109 19.595 30.541 1.00 0.00 O ATOM 400 ND2 ASN A 26 34.374 18.436 29.165 1.00 0.00 N ATOM 0 H ASN A 26 30.050 19.594 30.059 1.00 0.00 H new ATOM 0 HA ASN A 26 31.824 20.712 27.984 1.00 0.00 H new ATOM 0 HB2 ASN A 26 31.376 17.916 29.076 1.00 0.00 H new ATOM 0 HB3 ASN A 26 32.365 18.254 27.670 1.00 0.00 H new ATOM 0 HD21 ASN A 26 35.195 18.599 29.748 1.00 0.00 H new ATOM 0 HD22 ASN A 26 34.457 17.886 28.310 1.00 0.00 H new ATOM 407 N PRO A 27 29.913 20.595 26.240 1.00 0.00 N ATOM 408 CA PRO A 27 29.111 20.343 25.046 1.00 0.00 C ATOM 409 C PRO A 27 29.777 19.345 24.091 1.00 0.00 C ATOM 410 O PRO A 27 29.074 18.635 23.375 1.00 0.00 O ATOM 411 CB PRO A 27 28.935 21.706 24.372 1.00 0.00 C ATOM 412 CG PRO A 27 30.130 22.520 24.850 1.00 0.00 C ATOM 413 CD PRO A 27 30.328 21.992 26.265 1.00 0.00 C ATOM 0 HA PRO A 27 28.157 19.890 25.316 1.00 0.00 H new ATOM 0 HB2 PRO A 27 28.925 21.614 23.286 1.00 0.00 H new ATOM 0 HB3 PRO A 27 27.994 22.174 24.661 1.00 0.00 H new ATOM 0 HG2 PRO A 27 31.010 22.357 24.227 1.00 0.00 H new ATOM 0 HG3 PRO A 27 29.925 23.590 24.839 1.00 0.00 H new ATOM 0 HD2 PRO A 27 31.370 22.083 26.572 1.00 0.00 H new ATOM 0 HD3 PRO A 27 29.734 22.562 26.980 1.00 0.00 H new ATOM 421 N ALA A 28 31.116 19.277 24.061 1.00 0.00 N ATOM 422 CA ALA A 28 31.866 18.444 23.117 1.00 0.00 C ATOM 423 C ALA A 28 31.767 16.922 23.369 1.00 0.00 C ATOM 424 O ALA A 28 32.039 16.139 22.455 1.00 0.00 O ATOM 425 CB ALA A 28 33.325 18.922 23.134 1.00 0.00 C ATOM 0 H ALA A 28 31.712 19.805 24.699 1.00 0.00 H new ATOM 0 HA ALA A 28 31.416 18.570 22.132 1.00 0.00 H new ATOM 0 HB1 ALA A 28 33.913 18.321 22.440 1.00 0.00 H new ATOM 0 HB2 ALA A 28 33.368 19.969 22.834 1.00 0.00 H new ATOM 0 HB3 ALA A 28 33.731 18.816 24.140 1.00 0.00 H new ATOM 431 N THR A 29 31.373 16.508 24.581 1.00 0.00 N ATOM 432 CA THR A 29 31.140 15.131 25.064 1.00 0.00 C ATOM 433 C THR A 29 30.570 15.257 26.466 1.00 0.00 C ATOM 434 O THR A 29 31.140 15.972 27.285 1.00 0.00 O ATOM 435 CB THR A 29 32.423 14.285 25.094 1.00 0.00 C ATOM 436 OG1 THR A 29 32.732 13.918 23.773 1.00 0.00 O ATOM 437 CG2 THR A 29 32.283 12.973 25.870 1.00 0.00 C ATOM 0 H THR A 29 31.191 17.188 25.320 1.00 0.00 H new ATOM 0 HA THR A 29 30.459 14.619 24.384 1.00 0.00 H new ATOM 0 HB THR A 29 33.183 14.896 25.581 1.00 0.00 H new ATOM 0 HG1 THR A 29 32.256 14.507 23.150 1.00 0.00 H new ATOM 0 HG21 THR A 29 33.230 12.433 25.845 1.00 0.00 H new ATOM 0 HG22 THR A 29 32.015 13.189 26.904 1.00 0.00 H new ATOM 0 HG23 THR A 29 31.505 12.362 25.414 1.00 0.00 H new ATOM 445 N ARG A 30 29.463 14.568 26.748 1.00 0.00 N ATOM 446 CA ARG A 30 28.680 14.744 27.973 1.00 0.00 C ATOM 447 C ARG A 30 29.522 14.412 29.219 1.00 0.00 C ATOM 448 O ARG A 30 29.861 13.252 29.481 1.00 0.00 O ATOM 449 CB ARG A 30 27.375 13.931 27.902 1.00 0.00 C ATOM 450 CG ARG A 30 26.582 14.126 26.596 1.00 0.00 C ATOM 451 CD ARG A 30 25.361 13.202 26.557 1.00 0.00 C ATOM 452 NE ARG A 30 24.717 13.232 25.234 1.00 0.00 N ATOM 453 CZ ARG A 30 24.854 12.340 24.258 1.00 0.00 C ATOM 454 NH1 ARG A 30 25.710 11.343 24.307 1.00 0.00 N ATOM 455 NH2 ARG A 30 24.122 12.430 23.172 1.00 0.00 N ATOM 0 H ARG A 30 29.079 13.860 26.122 1.00 0.00 H new ATOM 0 HA ARG A 30 28.397 15.793 28.062 1.00 0.00 H new ATOM 0 HB2 ARG A 30 27.612 12.873 28.016 1.00 0.00 H new ATOM 0 HB3 ARG A 30 26.741 14.208 28.744 1.00 0.00 H new ATOM 0 HG2 ARG A 30 26.261 15.164 26.512 1.00 0.00 H new ATOM 0 HG3 ARG A 30 27.226 13.921 25.741 1.00 0.00 H new ATOM 0 HD2 ARG A 30 25.665 12.182 26.794 1.00 0.00 H new ATOM 0 HD3 ARG A 30 24.645 13.507 27.320 1.00 0.00 H new ATOM 0 HE ARG A 30 24.099 14.022 25.046 1.00 0.00 H new ATOM 0 HH11 ARG A 30 26.310 11.226 25.123 1.00 0.00 H new ATOM 0 HH12 ARG A 30 25.774 10.687 23.529 1.00 0.00 H new ATOM 0 HH21 ARG A 30 23.445 13.187 23.075 1.00 0.00 H new ATOM 0 HH22 ARG A 30 24.230 11.743 22.426 1.00 0.00 H new ATOM 469 N GLU A 31 29.860 15.472 29.947 1.00 0.00 N ATOM 470 CA GLU A 31 30.787 15.596 31.086 1.00 0.00 C ATOM 471 C GLU A 31 30.595 17.020 31.665 1.00 0.00 C ATOM 472 O GLU A 31 29.762 17.791 31.175 1.00 0.00 O ATOM 473 CB GLU A 31 32.234 15.286 30.614 1.00 0.00 C ATOM 474 CG GLU A 31 33.385 15.378 31.637 1.00 0.00 C ATOM 475 CD GLU A 31 33.142 14.562 32.902 1.00 0.00 C ATOM 476 OE1 GLU A 31 32.362 15.025 33.764 1.00 0.00 O ATOM 477 OE2 GLU A 31 33.745 13.474 33.052 1.00 0.00 O ATOM 0 H GLU A 31 29.444 16.378 29.732 1.00 0.00 H new ATOM 0 HA GLU A 31 30.585 14.878 31.881 1.00 0.00 H new ATOM 0 HB2 GLU A 31 32.238 14.277 30.203 1.00 0.00 H new ATOM 0 HB3 GLU A 31 32.466 15.965 29.794 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.307 15.037 31.166 1.00 0.00 H new ATOM 0 HG3 GLU A 31 33.534 16.422 31.911 1.00 0.00 H new ATOM 484 N SER A 32 31.313 17.413 32.714 1.00 0.00 N ATOM 485 CA SER A 32 31.436 18.815 33.151 1.00 0.00 C ATOM 486 C SER A 32 32.795 19.091 33.831 1.00 0.00 C ATOM 487 O SER A 32 33.218 18.350 34.723 1.00 0.00 O ATOM 488 CB SER A 32 30.252 19.215 34.053 1.00 0.00 C ATOM 489 OG SER A 32 29.006 18.893 33.460 1.00 0.00 O ATOM 0 H SER A 32 31.837 16.762 33.298 1.00 0.00 H new ATOM 0 HA SER A 32 31.402 19.442 32.260 1.00 0.00 H new ATOM 0 HB2 SER A 32 30.339 18.707 35.014 1.00 0.00 H new ATOM 0 HB3 SER A 32 30.293 20.286 34.253 1.00 0.00 H new ATOM 0 HG SER A 32 29.111 18.838 32.487 1.00 0.00 H new ATOM 495 N ARG A 33 33.479 20.156 33.396 1.00 0.00 N ATOM 496 CA ARG A 33 34.798 20.613 33.840 1.00 0.00 C ATOM 497 C ARG A 33 34.666 21.537 35.068 1.00 0.00 C ATOM 498 O ARG A 33 34.015 22.582 35.039 1.00 0.00 O ATOM 499 CB ARG A 33 35.496 21.291 32.640 1.00 0.00 C ATOM 500 CG ARG A 33 36.962 21.698 32.859 1.00 0.00 C ATOM 501 CD ARG A 33 37.932 20.517 32.968 1.00 0.00 C ATOM 502 NE ARG A 33 37.963 19.695 31.743 1.00 0.00 N ATOM 503 CZ ARG A 33 38.033 18.372 31.661 1.00 0.00 C ATOM 504 NH1 ARG A 33 38.008 17.601 32.722 1.00 0.00 N ATOM 505 NH2 ARG A 33 38.122 17.796 30.486 1.00 0.00 N ATOM 0 H ARG A 33 33.096 20.764 32.672 1.00 0.00 H new ATOM 0 HA ARG A 33 35.414 19.776 34.167 1.00 0.00 H new ATOM 0 HB2 ARG A 33 35.451 20.613 31.788 1.00 0.00 H new ATOM 0 HB3 ARG A 33 34.928 22.181 32.370 1.00 0.00 H new ATOM 0 HG2 ARG A 33 37.277 22.337 32.034 1.00 0.00 H new ATOM 0 HG3 ARG A 33 37.030 22.295 33.769 1.00 0.00 H new ATOM 0 HD2 ARG A 33 38.934 20.892 33.175 1.00 0.00 H new ATOM 0 HD3 ARG A 33 37.645 19.892 33.814 1.00 0.00 H new ATOM 0 HE ARG A 33 37.926 20.201 30.858 1.00 0.00 H new ATOM 0 HH11 ARG A 33 37.932 18.015 33.651 1.00 0.00 H new ATOM 0 HH12 ARG A 33 38.064 16.588 32.618 1.00 0.00 H new ATOM 0 HH21 ARG A 33 38.137 18.364 29.639 1.00 0.00 H new ATOM 0 HH22 ARG A 33 38.176 16.780 30.419 1.00 0.00 H new ATOM 519 N TRP A 34 35.320 21.133 36.156 1.00 0.00 N ATOM 520 CA TRP A 34 35.189 21.670 37.524 1.00 0.00 C ATOM 521 C TRP A 34 35.894 23.025 37.742 1.00 0.00 C ATOM 522 O TRP A 34 35.448 23.860 38.528 1.00 0.00 O ATOM 523 CB TRP A 34 35.765 20.619 38.505 1.00 0.00 C ATOM 524 CG TRP A 34 36.086 19.265 37.931 1.00 0.00 C ATOM 525 CD1 TRP A 34 35.280 18.182 37.977 1.00 0.00 C ATOM 526 CD2 TRP A 34 37.249 18.861 37.136 1.00 0.00 C ATOM 527 NE1 TRP A 34 35.852 17.149 37.262 1.00 0.00 N ATOM 528 CE2 TRP A 34 37.055 17.516 36.704 1.00 0.00 C ATOM 529 CE3 TRP A 34 38.418 19.516 36.681 1.00 0.00 C ATOM 530 CZ2 TRP A 34 37.963 16.852 35.868 1.00 0.00 C ATOM 531 CZ3 TRP A 34 39.371 18.838 35.895 1.00 0.00 C ATOM 532 CH2 TRP A 34 39.154 17.506 35.501 1.00 0.00 C ATOM 0 H TRP A 34 36.000 20.374 36.111 1.00 0.00 H new ATOM 0 HA TRP A 34 34.130 21.860 37.700 1.00 0.00 H new ATOM 0 HB2 TRP A 34 36.675 21.027 38.945 1.00 0.00 H new ATOM 0 HB3 TRP A 34 35.051 20.484 39.317 1.00 0.00 H new ATOM 0 HD1 TRP A 34 34.333 18.132 38.494 1.00 0.00 H new ATOM 0 HE1 TRP A 34 35.433 16.225 37.160 1.00 0.00 H new ATOM 0 HE3 TRP A 34 38.582 20.551 36.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 37.752 15.855 35.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 40.275 19.346 35.593 1.00 0.00 H new ATOM 0 HH2 TRP A 34 39.900 16.986 34.918 1.00 0.00 H new ATOM 543 N GLU A 35 37.010 23.227 37.045 1.00 0.00 N ATOM 544 CA GLU A 35 37.946 24.344 37.174 1.00 0.00 C ATOM 545 C GLU A 35 38.883 24.343 35.950 1.00 0.00 C ATOM 546 O GLU A 35 38.872 23.355 35.205 1.00 0.00 O ATOM 547 CB GLU A 35 38.724 24.255 38.507 1.00 0.00 C ATOM 548 CG GLU A 35 39.651 23.036 38.640 1.00 0.00 C ATOM 549 CD GLU A 35 40.662 23.240 39.766 1.00 0.00 C ATOM 550 OE1 GLU A 35 40.268 23.353 40.949 1.00 0.00 O ATOM 551 OE2 GLU A 35 41.887 23.295 39.495 1.00 0.00 O ATOM 0 H GLU A 35 37.306 22.569 36.324 1.00 0.00 H new ATOM 0 HA GLU A 35 37.404 25.289 37.197 1.00 0.00 H new ATOM 0 HB2 GLU A 35 39.320 25.160 38.623 1.00 0.00 H new ATOM 0 HB3 GLU A 35 38.007 24.238 39.328 1.00 0.00 H new ATOM 0 HG2 GLU A 35 39.058 22.143 38.836 1.00 0.00 H new ATOM 0 HG3 GLU A 35 40.177 22.870 37.700 1.00 0.00 H new ATOM 558 N PRO A 36 39.689 25.399 35.716 1.00 0.00 N ATOM 559 CA PRO A 36 40.603 25.456 34.581 1.00 0.00 C ATOM 560 C PRO A 36 41.570 24.252 34.538 1.00 0.00 C ATOM 561 O PRO A 36 42.272 24.008 35.524 1.00 0.00 O ATOM 562 CB PRO A 36 41.341 26.789 34.706 1.00 0.00 C ATOM 563 CG PRO A 36 40.347 27.667 35.458 1.00 0.00 C ATOM 564 CD PRO A 36 39.693 26.677 36.417 1.00 0.00 C ATOM 0 HA PRO A 36 40.058 25.395 33.639 1.00 0.00 H new ATOM 0 HB2 PRO A 36 42.278 26.681 35.253 1.00 0.00 H new ATOM 0 HB3 PRO A 36 41.588 27.206 33.730 1.00 0.00 H new ATOM 0 HG2 PRO A 36 40.844 28.479 35.989 1.00 0.00 H new ATOM 0 HG3 PRO A 36 39.619 28.123 34.787 1.00 0.00 H new ATOM 0 HD2 PRO A 36 40.250 26.610 37.352 1.00 0.00 H new ATOM 0 HD3 PRO A 36 38.680 26.988 36.671 1.00 0.00 H new ATOM 572 N PRO A 37 41.619 23.499 33.420 1.00 0.00 N ATOM 573 CA PRO A 37 42.503 22.347 33.227 1.00 0.00 C ATOM 574 C PRO A 37 43.893 22.776 32.725 1.00 0.00 C ATOM 575 O PRO A 37 44.214 23.964 32.715 1.00 0.00 O ATOM 576 CB PRO A 37 41.755 21.470 32.216 1.00 0.00 C ATOM 577 CG PRO A 37 41.020 22.477 31.342 1.00 0.00 C ATOM 578 CD PRO A 37 40.701 23.619 32.296 1.00 0.00 C ATOM 0 HA PRO A 37 42.707 21.811 34.154 1.00 0.00 H new ATOM 0 HB2 PRO A 37 42.442 20.858 31.631 1.00 0.00 H new ATOM 0 HB3 PRO A 37 41.063 20.789 32.711 1.00 0.00 H new ATOM 0 HG2 PRO A 37 41.639 22.812 30.510 1.00 0.00 H new ATOM 0 HG3 PRO A 37 40.114 22.049 30.913 1.00 0.00 H new ATOM 0 HD2 PRO A 37 40.822 24.582 31.800 1.00 0.00 H new ATOM 0 HD3 PRO A 37 39.666 23.562 32.634 1.00 0.00 H new ATOM 586 N ALA A 38 44.722 21.818 32.291 1.00 0.00 N ATOM 587 CA ALA A 38 46.051 22.075 31.730 1.00 0.00 C ATOM 588 C ALA A 38 46.016 22.567 30.268 1.00 0.00 C ATOM 589 O ALA A 38 46.733 23.507 29.919 1.00 0.00 O ATOM 590 CB ALA A 38 46.885 20.795 31.874 1.00 0.00 C ATOM 0 H ALA A 38 44.482 20.827 32.321 1.00 0.00 H new ATOM 0 HA ALA A 38 46.508 22.893 32.287 1.00 0.00 H new ATOM 0 HB1 ALA A 38 47.881 20.961 31.463 1.00 0.00 H new ATOM 0 HB2 ALA A 38 46.967 20.531 32.928 1.00 0.00 H new ATOM 0 HB3 ALA A 38 46.400 19.982 31.333 1.00 0.00 H new ATOM 596 N ASP A 39 45.186 21.985 29.396 1.00 0.00 N ATOM 597 CA ASP A 39 45.181 22.277 27.945 1.00 0.00 C ATOM 598 C ASP A 39 44.459 23.590 27.546 1.00 0.00 C ATOM 599 O ASP A 39 44.301 23.896 26.362 1.00 0.00 O ATOM 600 CB ASP A 39 44.619 21.055 27.199 1.00 0.00 C ATOM 601 CG ASP A 39 45.014 21.025 25.719 1.00 0.00 C ATOM 602 OD1 ASP A 39 46.207 21.251 25.399 1.00 0.00 O ATOM 603 OD2 ASP A 39 44.157 20.686 24.872 1.00 0.00 O ATOM 0 H ASP A 39 44.491 21.292 29.672 1.00 0.00 H new ATOM 0 HA ASP A 39 46.214 22.458 27.648 1.00 0.00 H new ATOM 0 HB2 ASP A 39 44.975 20.145 27.683 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.532 21.055 27.280 1.00 0.00 H new ATOM 608 N THR A 40 44.023 24.375 28.538 1.00 0.00 N ATOM 609 CA THR A 40 43.367 25.686 28.386 1.00 0.00 C ATOM 610 C THR A 40 44.357 26.788 27.996 1.00 0.00 C ATOM 611 O THR A 40 45.546 26.715 28.315 1.00 0.00 O ATOM 612 CB THR A 40 42.593 25.977 29.669 1.00 0.00 C ATOM 613 OG1 THR A 40 41.740 27.066 29.492 1.00 0.00 O ATOM 614 CG2 THR A 40 43.506 26.365 30.830 1.00 0.00 C ATOM 0 H THR A 40 44.121 24.104 29.516 1.00 0.00 H new ATOM 0 HA THR A 40 42.662 25.661 27.555 1.00 0.00 H new ATOM 0 HB THR A 40 42.055 25.056 29.895 1.00 0.00 H new ATOM 0 HG1 THR A 40 41.372 27.337 30.359 1.00 0.00 H new ATOM 0 HG21 THR A 40 42.903 26.561 31.717 1.00 0.00 H new ATOM 0 HG22 THR A 40 44.200 25.550 31.035 1.00 0.00 H new ATOM 0 HG23 THR A 40 44.067 27.262 30.567 1.00 0.00 H new ATOM 622 N ASP A 41 43.883 27.815 27.297 1.00 0.00 N ATOM 623 CA ASP A 41 44.699 28.668 26.412 1.00 0.00 C ATOM 624 C ASP A 41 44.994 30.049 27.018 1.00 0.00 C ATOM 625 O ASP A 41 44.741 31.088 26.411 1.00 0.00 O ATOM 626 CB ASP A 41 44.004 28.799 25.048 1.00 0.00 C ATOM 627 CG ASP A 41 44.973 28.930 23.865 1.00 0.00 C ATOM 628 OD1 ASP A 41 46.203 29.087 24.047 1.00 0.00 O ATOM 629 OD2 ASP A 41 44.487 28.856 22.711 1.00 0.00 O ATOM 0 H ASP A 41 42.901 28.091 27.324 1.00 0.00 H new ATOM 0 HA ASP A 41 45.668 28.185 26.285 1.00 0.00 H new ATOM 0 HB2 ASP A 41 43.369 27.927 24.890 1.00 0.00 H new ATOM 0 HB3 ASP A 41 43.350 29.671 25.067 1.00 0.00 H new ATOM 634 N MET A 42 45.436 30.034 28.275 1.00 0.00 N ATOM 635 CA MET A 42 45.601 31.161 29.200 1.00 0.00 C ATOM 636 C MET A 42 45.740 32.577 28.623 1.00 0.00 C ATOM 637 O MET A 42 44.988 33.419 29.095 1.00 0.00 O ATOM 638 CB MET A 42 46.683 30.837 30.230 1.00 0.00 C ATOM 639 CG MET A 42 46.223 29.660 31.106 1.00 0.00 C ATOM 640 SD MET A 42 47.131 29.467 32.663 1.00 0.00 S ATOM 641 CE MET A 42 48.771 29.103 31.987 1.00 0.00 C ATOM 0 H MET A 42 45.713 29.156 28.713 1.00 0.00 H new ATOM 0 HA MET A 42 44.623 31.243 29.674 1.00 0.00 H new ATOM 0 HB2 MET A 42 47.616 30.586 29.726 1.00 0.00 H new ATOM 0 HB3 MET A 42 46.882 31.710 30.851 1.00 0.00 H new ATOM 0 HG2 MET A 42 45.164 29.787 31.333 1.00 0.00 H new ATOM 0 HG3 MET A 42 46.317 28.739 30.531 1.00 0.00 H new ATOM 0 HE1 MET A 42 49.464 28.899 32.803 1.00 0.00 H new ATOM 0 HE2 MET A 42 48.711 28.231 31.336 1.00 0.00 H new ATOM 0 HE3 MET A 42 49.127 29.960 31.415 1.00 0.00 H new ATOM 651 N GLU A 43 46.560 32.881 27.613 1.00 0.00 N ATOM 652 CA GLU A 43 46.604 34.226 26.999 1.00 0.00 C ATOM 653 C GLU A 43 45.214 34.750 26.573 1.00 0.00 C ATOM 654 O GLU A 43 44.878 35.908 26.839 1.00 0.00 O ATOM 655 CB GLU A 43 47.560 34.206 25.797 1.00 0.00 C ATOM 656 CG GLU A 43 47.661 35.558 25.083 1.00 0.00 C ATOM 657 CD GLU A 43 48.844 35.587 24.122 1.00 0.00 C ATOM 658 OE1 GLU A 43 50.011 35.633 24.582 1.00 0.00 O ATOM 659 OE2 GLU A 43 48.620 35.571 22.890 1.00 0.00 O ATOM 0 H GLU A 43 47.209 32.214 27.196 1.00 0.00 H new ATOM 0 HA GLU A 43 46.967 34.916 27.760 1.00 0.00 H new ATOM 0 HB2 GLU A 43 48.552 33.906 26.135 1.00 0.00 H new ATOM 0 HB3 GLU A 43 47.224 33.451 25.086 1.00 0.00 H new ATOM 0 HG2 GLU A 43 46.739 35.753 24.535 1.00 0.00 H new ATOM 0 HG3 GLU A 43 47.768 36.354 25.820 1.00 0.00 H new ATOM 666 N THR A 44 44.382 33.892 25.968 1.00 0.00 N ATOM 667 CA THR A 44 42.982 34.179 25.611 1.00 0.00 C ATOM 668 C THR A 44 42.067 34.160 26.828 1.00 0.00 C ATOM 669 O THR A 44 41.021 34.799 26.805 1.00 0.00 O ATOM 670 CB THR A 44 42.498 33.145 24.580 1.00 0.00 C ATOM 671 OG1 THR A 44 43.370 33.155 23.475 1.00 0.00 O ATOM 672 CG2 THR A 44 41.096 33.470 24.054 1.00 0.00 C ATOM 0 H THR A 44 44.671 32.950 25.705 1.00 0.00 H new ATOM 0 HA THR A 44 42.942 35.182 25.187 1.00 0.00 H new ATOM 0 HB THR A 44 42.477 32.176 25.078 1.00 0.00 H new ATOM 0 HG1 THR A 44 43.068 32.497 22.814 1.00 0.00 H new ATOM 0 HG21 THR A 44 40.795 32.714 23.329 1.00 0.00 H new ATOM 0 HG22 THR A 44 40.389 33.479 24.884 1.00 0.00 H new ATOM 0 HG23 THR A 44 41.105 34.449 23.575 1.00 0.00 H new ATOM 680 N LEU A 45 42.432 33.478 27.914 1.00 0.00 N ATOM 681 CA LEU A 45 41.678 33.594 29.158 1.00 0.00 C ATOM 682 C LEU A 45 42.016 34.842 29.944 1.00 0.00 C ATOM 683 O LEU A 45 41.213 35.189 30.800 1.00 0.00 O ATOM 684 CB LEU A 45 41.886 32.417 30.112 1.00 0.00 C ATOM 685 CG LEU A 45 41.214 31.095 29.767 1.00 0.00 C ATOM 686 CD1 LEU A 45 39.737 31.086 29.387 1.00 0.00 C ATOM 687 CD2 LEU A 45 42.148 30.267 28.899 1.00 0.00 C ATOM 0 H LEU A 45 43.234 32.849 27.956 1.00 0.00 H new ATOM 0 HA LEU A 45 40.644 33.623 28.815 1.00 0.00 H new ATOM 0 HB2 LEU A 45 42.958 32.237 30.192 1.00 0.00 H new ATOM 0 HB3 LEU A 45 41.539 32.721 31.100 1.00 0.00 H new ATOM 0 HG LEU A 45 41.074 30.585 30.720 1.00 0.00 H new ATOM 0 HD11 LEU A 45 39.423 30.065 29.173 1.00 0.00 H new ATOM 0 HD12 LEU A 45 39.146 31.482 30.213 1.00 0.00 H new ATOM 0 HD13 LEU A 45 39.585 31.705 28.503 1.00 0.00 H new ATOM 0 HD21 LEU A 45 41.669 29.320 28.650 1.00 0.00 H new ATOM 0 HD22 LEU A 45 42.372 30.812 27.982 1.00 0.00 H new ATOM 0 HD23 LEU A 45 43.074 30.074 29.441 1.00 0.00 H new ATOM 699 N LYS A 46 43.148 35.521 29.751 1.00 0.00 N ATOM 700 CA LYS A 46 43.442 36.616 30.676 1.00 0.00 C ATOM 701 C LYS A 46 42.470 37.803 30.486 1.00 0.00 C ATOM 702 O LYS A 46 42.222 38.556 31.425 1.00 0.00 O ATOM 703 CB LYS A 46 44.893 37.106 30.547 1.00 0.00 C ATOM 704 CG LYS A 46 46.026 36.095 30.755 1.00 0.00 C ATOM 705 CD LYS A 46 46.072 35.337 32.092 1.00 0.00 C ATOM 706 CE LYS A 46 45.150 34.105 32.184 1.00 0.00 C ATOM 707 NZ LYS A 46 45.605 33.165 33.237 1.00 0.00 N ATOM 0 H LYS A 46 43.834 35.350 29.016 1.00 0.00 H new ATOM 0 HA LYS A 46 43.305 36.212 31.679 1.00 0.00 H new ATOM 0 HB2 LYS A 46 45.011 37.536 29.552 1.00 0.00 H new ATOM 0 HB3 LYS A 46 45.035 37.915 31.263 1.00 0.00 H new ATOM 0 HG2 LYS A 46 45.969 35.358 29.954 1.00 0.00 H new ATOM 0 HG3 LYS A 46 46.972 36.623 30.636 1.00 0.00 H new ATOM 0 HD2 LYS A 46 47.098 35.017 32.274 1.00 0.00 H new ATOM 0 HD3 LYS A 46 45.807 36.029 32.892 1.00 0.00 H new ATOM 0 HE2 LYS A 46 44.131 34.427 32.397 1.00 0.00 H new ATOM 0 HE3 LYS A 46 45.128 33.593 31.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 44.964 32.347 33.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 46.569 32.840 33.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 45.602 33.648 34.158 1.00 0.00 H new ATOM 721 N MET A 47 41.867 37.916 29.292 1.00 0.00 N ATOM 722 CA MET A 47 40.747 38.821 28.982 1.00 0.00 C ATOM 723 C MET A 47 39.411 38.418 29.646 1.00 0.00 C ATOM 724 O MET A 47 38.486 39.226 29.724 1.00 0.00 O ATOM 725 CB MET A 47 40.600 38.946 27.454 1.00 0.00 C ATOM 726 CG MET A 47 40.073 37.691 26.755 1.00 0.00 C ATOM 727 SD MET A 47 38.760 37.970 25.534 1.00 0.00 S ATOM 728 CE MET A 47 37.367 38.086 26.686 1.00 0.00 C ATOM 0 H MET A 47 42.156 37.360 28.487 1.00 0.00 H new ATOM 0 HA MET A 47 40.991 39.792 29.413 1.00 0.00 H new ATOM 0 HB2 MET A 47 39.929 39.776 27.234 1.00 0.00 H new ATOM 0 HB3 MET A 47 41.571 39.201 27.029 1.00 0.00 H new ATOM 0 HG2 MET A 47 40.907 37.195 26.259 1.00 0.00 H new ATOM 0 HG3 MET A 47 39.699 37.003 27.514 1.00 0.00 H new ATOM 0 HE1 MET A 47 36.442 38.224 26.126 1.00 0.00 H new ATOM 0 HE2 MET A 47 37.303 37.170 27.273 1.00 0.00 H new ATOM 0 HE3 MET A 47 37.517 38.934 27.354 1.00 0.00 H new ATOM 738 N TYR A 48 39.318 37.160 30.090 1.00 0.00 N ATOM 739 CA TYR A 48 38.130 36.469 30.599 1.00 0.00 C ATOM 740 C TYR A 48 38.183 36.270 32.129 1.00 0.00 C ATOM 741 O TYR A 48 37.347 36.797 32.869 1.00 0.00 O ATOM 742 CB TYR A 48 38.046 35.109 29.869 1.00 0.00 C ATOM 743 CG TYR A 48 37.001 34.175 30.434 1.00 0.00 C ATOM 744 CD1 TYR A 48 35.628 34.476 30.372 1.00 0.00 C ATOM 745 CD2 TYR A 48 37.431 32.966 31.000 1.00 0.00 C ATOM 746 CE1 TYR A 48 34.687 33.552 30.868 1.00 0.00 C ATOM 747 CE2 TYR A 48 36.498 32.020 31.449 1.00 0.00 C ATOM 748 CZ TYR A 48 35.117 32.314 31.402 1.00 0.00 C ATOM 749 OH TYR A 48 34.215 31.398 31.845 1.00 0.00 O ATOM 0 H TYR A 48 40.136 36.551 30.103 1.00 0.00 H new ATOM 0 HA TYR A 48 37.243 37.072 30.406 1.00 0.00 H new ATOM 0 HB2 TYR A 48 37.830 35.286 28.815 1.00 0.00 H new ATOM 0 HB3 TYR A 48 39.020 34.621 29.917 1.00 0.00 H new ATOM 0 HD1 TYR A 48 35.297 35.411 29.946 1.00 0.00 H new ATOM 0 HD2 TYR A 48 38.488 32.762 31.091 1.00 0.00 H new ATOM 0 HE1 TYR A 48 33.634 33.789 30.841 1.00 0.00 H new ATOM 0 HE2 TYR A 48 36.835 31.067 31.830 1.00 0.00 H new ATOM 0 HH TYR A 48 34.688 30.607 32.177 1.00 0.00 H new ATOM 759 N MET A 49 39.185 35.525 32.608 1.00 0.00 N ATOM 760 CA MET A 49 39.433 35.176 34.014 1.00 0.00 C ATOM 761 C MET A 49 39.814 36.370 34.911 1.00 0.00 C ATOM 762 O MET A 49 39.833 36.224 36.135 1.00 0.00 O ATOM 763 CB MET A 49 40.499 34.065 34.066 1.00 0.00 C ATOM 764 CG MET A 49 39.937 32.733 33.555 1.00 0.00 C ATOM 765 SD MET A 49 40.720 31.260 34.256 1.00 0.00 S ATOM 766 CE MET A 49 39.933 31.319 35.891 1.00 0.00 C ATOM 0 H MET A 49 39.888 35.124 31.988 1.00 0.00 H new ATOM 0 HA MET A 49 38.491 34.820 34.431 1.00 0.00 H new ATOM 0 HB2 MET A 49 41.360 34.355 33.463 1.00 0.00 H new ATOM 0 HB3 MET A 49 40.853 33.945 35.090 1.00 0.00 H new ATOM 0 HG2 MET A 49 38.869 32.698 33.772 1.00 0.00 H new ATOM 0 HG3 MET A 49 40.043 32.702 32.471 1.00 0.00 H new ATOM 0 HE1 MET A 49 40.688 31.175 36.664 1.00 0.00 H new ATOM 0 HE2 MET A 49 39.453 32.288 36.029 1.00 0.00 H new ATOM 0 HE3 MET A 49 39.185 30.530 35.963 1.00 0.00 H new ATOM 776 N ALA A 50 40.038 37.550 34.329 1.00 0.00 N ATOM 777 CA ALA A 50 40.079 38.838 35.017 1.00 0.00 C ATOM 778 C ALA A 50 39.657 39.962 34.055 1.00 0.00 C ATOM 779 O ALA A 50 39.866 39.861 32.844 1.00 0.00 O ATOM 780 CB ALA A 50 41.494 39.073 35.561 1.00 0.00 C ATOM 0 H ALA A 50 40.202 37.636 33.326 1.00 0.00 H new ATOM 0 HA ALA A 50 39.380 38.836 35.853 1.00 0.00 H new ATOM 0 HB1 ALA A 50 41.531 40.033 36.076 1.00 0.00 H new ATOM 0 HB2 ALA A 50 41.752 38.277 36.259 1.00 0.00 H new ATOM 0 HB3 ALA A 50 42.205 39.076 34.735 1.00 0.00 H new ATOM 786 N THR A 51 39.104 41.053 34.597 1.00 0.00 N ATOM 787 CA THR A 51 38.831 42.295 33.852 1.00 0.00 C ATOM 788 C THR A 51 39.160 43.553 34.652 1.00 0.00 C ATOM 789 O THR A 51 39.429 44.576 34.032 1.00 0.00 O ATOM 790 CB THR A 51 37.399 42.309 33.303 1.00 0.00 C ATOM 791 OG1 THR A 51 37.343 43.333 32.335 1.00 0.00 O ATOM 792 CG2 THR A 51 36.325 42.557 34.364 1.00 0.00 C ATOM 0 H THR A 51 38.829 41.102 35.578 1.00 0.00 H new ATOM 0 HA THR A 51 39.509 42.307 32.998 1.00 0.00 H new ATOM 0 HB THR A 51 37.183 41.322 32.893 1.00 0.00 H new ATOM 0 HG1 THR A 51 37.907 44.082 32.618 1.00 0.00 H new ATOM 0 HG21 THR A 51 35.341 42.552 33.894 1.00 0.00 H new ATOM 0 HG22 THR A 51 36.371 41.772 35.119 1.00 0.00 H new ATOM 0 HG23 THR A 51 36.496 43.524 34.836 1.00 0.00 H new