USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 270 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 1 TRP N :NH3+ -142:sc= 1.02 (180deg=0.192) USER MOD Single : A 6 SER OG : rot -59:sc= 0.616 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -86:sc= 0.0615 USER MOD Single : A 13 ASN : amide:sc= -0.239 X(o=-0.24,f=-0.17) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 16 ASN : amide:sc= 0.443 K(o=0.44,f=-3.7!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= 0.538 F(o=-0.25,f=0.54) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot -130:sc= -0.0847 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.0254 F(o=-0.53,f=-0.025) USER MOD Single : A 37 ASN : amide:sc= -0.415 X(o=-0.41,f=-0.73) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -82:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.192 -0.149 0.046 1.00 23.11 N ATOM 2 CA TRP A 1 2.405 -0.225 -0.760 1.00 62.05 C ATOM 3 C TRP A 1 3.021 1.157 -0.948 1.00 65.11 C ATOM 4 O TRP A 1 2.344 2.174 -0.803 1.00 24.21 O ATOM 5 CB TRP A 1 2.098 -0.849 -2.123 1.00 21.34 C ATOM 6 CG TRP A 1 1.069 -0.091 -2.905 1.00 42.13 C ATOM 7 CD1 TRP A 1 -0.282 -0.100 -2.707 1.00 71.12 C ATOM 8 CD2 TRP A 1 1.309 0.786 -4.011 1.00 54.13 C ATOM 9 NE1 TRP A 1 -0.897 0.719 -3.624 1.00 31.54 N ATOM 10 CE2 TRP A 1 0.057 1.275 -4.434 1.00 71.42 C ATOM 11 CE3 TRP A 1 2.458 1.208 -4.684 1.00 44.11 C ATOM 12 CZ2 TRP A 1 -0.074 2.161 -5.499 1.00 55.54 C ATOM 13 CZ3 TRP A 1 2.326 2.088 -5.741 1.00 43.13 C ATOM 14 CH2 TRP A 1 1.068 2.558 -6.140 1.00 71.22 C ATOM 0 H1 TRP A 1 1.143 -0.974 0.677 1.00 23.11 H new ATOM 0 H2 TRP A 1 1.207 0.722 0.614 1.00 23.11 H new ATOM 0 H3 TRP A 1 0.360 -0.141 -0.578 1.00 23.11 H new ATOM 0 HA TRP A 1 3.123 -0.854 -0.233 1.00 62.05 H new ATOM 0 HB2 TRP A 1 3.018 -0.904 -2.705 1.00 21.34 H new ATOM 0 HB3 TRP A 1 1.752 -1.872 -1.976 1.00 21.34 H new ATOM 0 HD1 TRP A 1 -0.792 -0.667 -1.943 1.00 71.12 H new ATOM 0 HE1 TRP A 1 -1.901 0.886 -3.690 1.00 31.54 H new ATOM 0 HE3 TRP A 1 3.433 0.853 -4.383 1.00 44.11 H new ATOM 0 HZ2 TRP A 1 -1.043 2.523 -5.809 1.00 55.54 H new ATOM 0 HZ3 TRP A 1 3.208 2.419 -6.269 1.00 43.13 H new ATOM 0 HH2 TRP A 1 0.998 3.247 -6.969 1.00 71.22 H new ATOM 25 N GLY A 2 4.311 1.186 -1.272 1.00 52.50 N ATOM 26 CA GLY A 2 4.996 2.450 -1.474 1.00 60.42 C ATOM 27 C GLY A 2 6.111 2.347 -2.496 1.00 4.14 C ATOM 28 O GLY A 2 7.183 1.815 -2.204 1.00 41.34 O ATOM 0 H GLY A 2 4.893 0.358 -1.398 1.00 52.50 H new ATOM 0 HA2 GLY A 2 4.277 3.202 -1.800 1.00 60.42 H new ATOM 0 HA3 GLY A 2 5.408 2.793 -0.525 1.00 60.42 H new ATOM 32 N CYS A 3 5.860 2.856 -3.697 1.00 72.01 N ATOM 33 CA CYS A 3 6.850 2.818 -4.767 1.00 34.13 C ATOM 34 C CYS A 3 6.855 4.128 -5.550 1.00 20.33 C ATOM 35 O CYS A 3 5.868 4.483 -6.193 1.00 55.11 O ATOM 36 CB CYS A 3 6.566 1.648 -5.711 1.00 23.22 C ATOM 37 SG CYS A 3 7.773 0.289 -5.593 1.00 65.45 S ATOM 0 H CYS A 3 4.979 3.300 -3.954 1.00 72.01 H new ATOM 0 HA CYS A 3 7.832 2.681 -4.315 1.00 34.13 H new ATOM 0 HB2 CYS A 3 5.571 1.256 -5.498 1.00 23.22 H new ATOM 0 HB3 CYS A 3 6.550 2.018 -6.736 1.00 23.22 H new ATOM 42 N VAL A 4 7.975 4.842 -5.490 1.00 73.31 N ATOM 43 CA VAL A 4 8.110 6.111 -6.194 1.00 42.32 C ATOM 44 C VAL A 4 9.145 6.014 -7.309 1.00 63.42 C ATOM 45 O VAL A 4 10.116 5.263 -7.206 1.00 71.13 O ATOM 46 CB VAL A 4 8.512 7.246 -5.233 1.00 64.22 C ATOM 47 CG1 VAL A 4 9.881 6.973 -4.628 1.00 10.20 C ATOM 48 CG2 VAL A 4 8.496 8.585 -5.954 1.00 44.14 C ATOM 0 H VAL A 4 8.801 4.563 -4.961 1.00 73.31 H new ATOM 0 HA VAL A 4 7.135 6.338 -6.626 1.00 42.32 H new ATOM 0 HB VAL A 4 7.785 7.287 -4.422 1.00 64.22 H new ATOM 0 HG11 VAL A 4 10.149 7.785 -3.952 1.00 10.20 H new ATOM 0 HG12 VAL A 4 9.854 6.034 -4.075 1.00 10.20 H new ATOM 0 HG13 VAL A 4 10.623 6.904 -5.423 1.00 10.20 H new ATOM 0 HG21 VAL A 4 8.782 9.375 -5.260 1.00 44.14 H new ATOM 0 HG22 VAL A 4 9.201 8.559 -6.785 1.00 44.14 H new ATOM 0 HG23 VAL A 4 7.494 8.782 -6.334 1.00 44.14 H new ATOM 58 N CYS A 5 8.932 6.778 -8.375 1.00 63.12 N ATOM 59 CA CYS A 5 9.846 6.779 -9.511 1.00 23.30 C ATOM 60 C CYS A 5 10.057 8.195 -10.038 1.00 44.02 C ATOM 61 O CYS A 5 9.170 9.043 -9.942 1.00 4.11 O ATOM 62 CB CYS A 5 9.307 5.882 -10.627 1.00 54.43 C ATOM 63 SG CYS A 5 8.814 4.218 -10.072 1.00 45.54 S ATOM 0 H CYS A 5 8.134 7.405 -8.476 1.00 63.12 H new ATOM 0 HA CYS A 5 10.806 6.389 -9.173 1.00 23.30 H new ATOM 0 HB2 CYS A 5 8.447 6.369 -11.087 1.00 54.43 H new ATOM 0 HB3 CYS A 5 10.069 5.784 -11.400 1.00 54.43 H new ATOM 68 N SER A 6 11.238 8.443 -10.596 1.00 2.01 N ATOM 69 CA SER A 6 11.568 9.757 -11.135 1.00 51.04 C ATOM 70 C SER A 6 11.197 9.846 -12.613 1.00 12.55 C ATOM 71 O SER A 6 12.042 10.130 -13.460 1.00 52.15 O ATOM 72 CB SER A 6 13.059 10.047 -10.954 1.00 62.42 C ATOM 73 OG SER A 6 13.407 11.301 -11.514 1.00 71.15 O ATOM 0 H SER A 6 11.982 7.751 -10.686 1.00 2.01 H new ATOM 0 HA SER A 6 10.991 10.502 -10.587 1.00 51.04 H new ATOM 0 HB2 SER A 6 13.308 10.038 -9.893 1.00 62.42 H new ATOM 0 HB3 SER A 6 13.646 9.259 -11.426 1.00 62.42 H new ATOM 0 HG SER A 6 13.195 11.302 -12.471 1.00 71.15 H new ATOM 79 N GLY A 7 9.925 9.602 -12.913 1.00 33.14 N ATOM 80 CA GLY A 7 9.463 9.659 -14.287 1.00 55.21 C ATOM 81 C GLY A 7 7.953 9.573 -14.395 1.00 60.23 C ATOM 82 O GLY A 7 7.255 10.577 -14.255 1.00 4.20 O ATOM 0 H GLY A 7 9.206 9.366 -12.229 1.00 33.14 H new ATOM 0 HA2 GLY A 7 9.805 10.588 -14.744 1.00 55.21 H new ATOM 0 HA3 GLY A 7 9.912 8.842 -14.852 1.00 55.21 H new ATOM 86 N SER A 8 7.447 8.370 -14.647 1.00 62.22 N ATOM 87 CA SER A 8 6.011 8.157 -14.780 1.00 33.01 C ATOM 88 C SER A 8 5.510 7.162 -13.737 1.00 64.45 C ATOM 89 O SER A 8 6.294 6.597 -12.974 1.00 2.05 O ATOM 90 CB SER A 8 5.676 7.653 -16.185 1.00 21.30 C ATOM 91 OG SER A 8 4.714 8.485 -16.810 1.00 4.00 O ATOM 0 H SER A 8 8.011 7.528 -14.763 1.00 62.22 H new ATOM 0 HA SER A 8 5.511 9.111 -14.616 1.00 33.01 H new ATOM 0 HB2 SER A 8 6.583 7.623 -16.789 1.00 21.30 H new ATOM 0 HB3 SER A 8 5.297 6.633 -16.128 1.00 21.30 H new ATOM 0 HG SER A 8 4.519 8.142 -17.707 1.00 4.00 H new ATOM 97 N THR A 9 4.198 6.951 -13.712 1.00 20.33 N ATOM 98 CA THR A 9 3.591 6.025 -12.763 1.00 42.24 C ATOM 99 C THR A 9 3.764 4.580 -13.218 1.00 54.41 C ATOM 100 O THR A 9 3.993 3.687 -12.404 1.00 22.22 O ATOM 101 CB THR A 9 2.090 6.317 -12.576 1.00 23.30 C ATOM 102 OG1 THR A 9 1.528 6.800 -13.801 1.00 44.21 O ATOM 103 CG2 THR A 9 1.872 7.341 -11.473 1.00 13.12 C ATOM 0 H THR A 9 3.535 7.409 -14.338 1.00 20.33 H new ATOM 0 HA THR A 9 4.102 6.167 -11.811 1.00 42.24 H new ATOM 0 HB THR A 9 1.594 5.389 -12.291 1.00 23.30 H new ATOM 0 HG1 THR A 9 1.655 7.770 -13.859 1.00 44.21 H new ATOM 0 HG21 THR A 9 0.805 7.531 -11.359 1.00 13.12 H new ATOM 0 HG22 THR A 9 2.274 6.957 -10.535 1.00 13.12 H new ATOM 0 HG23 THR A 9 2.380 8.269 -11.733 1.00 13.12 H new ATOM 111 N ALA A 10 3.652 4.359 -14.524 1.00 22.43 N ATOM 112 CA ALA A 10 3.799 3.022 -15.087 1.00 12.14 C ATOM 113 C ALA A 10 5.137 2.405 -14.694 1.00 35.53 C ATOM 114 O ALA A 10 5.228 1.202 -14.445 1.00 53.21 O ATOM 115 CB ALA A 10 3.662 3.069 -16.601 1.00 52.42 C ATOM 0 H ALA A 10 3.460 5.088 -15.211 1.00 22.43 H new ATOM 0 HA ALA A 10 3.006 2.394 -14.681 1.00 12.14 H new ATOM 0 HB1 ALA A 10 3.774 2.064 -17.008 1.00 52.42 H new ATOM 0 HB2 ALA A 10 2.680 3.460 -16.865 1.00 52.42 H new ATOM 0 HB3 ALA A 10 4.434 3.717 -17.016 1.00 52.42 H new ATOM 121 N VAL A 11 6.173 3.235 -14.640 1.00 64.40 N ATOM 122 CA VAL A 11 7.507 2.770 -14.277 1.00 32.12 C ATOM 123 C VAL A 11 7.665 2.683 -12.763 1.00 70.31 C ATOM 124 O VAL A 11 8.417 1.852 -12.254 1.00 40.12 O ATOM 125 CB VAL A 11 8.598 3.697 -14.843 1.00 41.54 C ATOM 126 CG1 VAL A 11 8.414 5.116 -14.328 1.00 12.45 C ATOM 127 CG2 VAL A 11 9.981 3.169 -14.492 1.00 52.14 C ATOM 0 H VAL A 11 6.115 4.233 -14.843 1.00 64.40 H new ATOM 0 HA VAL A 11 7.625 1.777 -14.710 1.00 32.12 H new ATOM 0 HB VAL A 11 8.506 3.716 -15.929 1.00 41.54 H new ATOM 0 HG11 VAL A 11 9.195 5.756 -14.739 1.00 12.45 H new ATOM 0 HG12 VAL A 11 7.438 5.491 -14.635 1.00 12.45 H new ATOM 0 HG13 VAL A 11 8.478 5.119 -13.240 1.00 12.45 H new ATOM 0 HG21 VAL A 11 10.740 3.837 -14.900 1.00 52.14 H new ATOM 0 HG22 VAL A 11 10.087 3.119 -13.408 1.00 52.14 H new ATOM 0 HG23 VAL A 11 10.109 2.173 -14.916 1.00 52.14 H new ATOM 137 N ALA A 12 6.950 3.546 -12.048 1.00 64.43 N ATOM 138 CA ALA A 12 7.009 3.565 -10.592 1.00 23.40 C ATOM 139 C ALA A 12 6.568 2.227 -10.007 1.00 42.13 C ATOM 140 O ALA A 12 7.245 1.661 -9.150 1.00 73.41 O ATOM 141 CB ALA A 12 6.148 4.692 -10.044 1.00 13.44 C ATOM 0 H ALA A 12 6.323 4.241 -12.454 1.00 64.43 H new ATOM 0 HA ALA A 12 8.044 3.737 -10.297 1.00 23.40 H new ATOM 0 HB1 ALA A 12 6.201 4.694 -8.955 1.00 13.44 H new ATOM 0 HB2 ALA A 12 6.510 5.646 -10.427 1.00 13.44 H new ATOM 0 HB3 ALA A 12 5.114 4.545 -10.356 1.00 13.44 H new ATOM 146 N ASN A 13 5.429 1.728 -10.476 1.00 41.33 N ATOM 147 CA ASN A 13 4.897 0.457 -9.998 1.00 41.24 C ATOM 148 C ASN A 13 5.632 -0.716 -10.640 1.00 51.20 C ATOM 149 O ASN A 13 5.712 -1.801 -10.065 1.00 33.12 O ATOM 150 CB ASN A 13 3.400 0.362 -10.299 1.00 70.21 C ATOM 151 CG ASN A 13 3.123 -0.087 -11.721 1.00 44.52 C ATOM 152 OD1 ASN A 13 2.876 -1.266 -11.975 1.00 43.53 O ATOM 153 ND2 ASN A 13 3.164 0.855 -12.657 1.00 1.13 N ATOM 0 H ASN A 13 4.857 2.184 -11.186 1.00 41.33 H new ATOM 0 HA ASN A 13 5.048 0.411 -8.919 1.00 41.24 H new ATOM 0 HB2 ASN A 13 2.936 -0.337 -9.603 1.00 70.21 H new ATOM 0 HB3 ASN A 13 2.936 1.334 -10.131 1.00 70.21 H new ATOM 0 HD21 ASN A 13 2.987 0.613 -13.632 1.00 1.13 H new ATOM 0 HD22 ASN A 13 3.373 1.820 -12.401 1.00 1.13 H new ATOM 160 N SER A 14 6.168 -0.489 -11.835 1.00 53.01 N ATOM 161 CA SER A 14 6.894 -1.528 -12.557 1.00 15.50 C ATOM 162 C SER A 14 7.988 -2.132 -11.683 1.00 64.24 C ATOM 163 O SER A 14 8.343 -3.302 -11.833 1.00 70.01 O ATOM 164 CB SER A 14 7.505 -0.956 -13.838 1.00 14.13 C ATOM 165 OG SER A 14 8.318 -1.917 -14.488 1.00 22.03 O ATOM 0 H SER A 14 6.113 0.405 -12.324 1.00 53.01 H new ATOM 0 HA SER A 14 6.188 -2.315 -12.820 1.00 15.50 H new ATOM 0 HB2 SER A 14 6.711 -0.632 -14.511 1.00 14.13 H new ATOM 0 HB3 SER A 14 8.099 -0.074 -13.599 1.00 14.13 H new ATOM 0 HG SER A 14 8.695 -1.528 -15.304 1.00 22.03 H new ATOM 171 N HIS A 15 8.521 -1.326 -10.770 1.00 71.22 N ATOM 172 CA HIS A 15 9.576 -1.781 -9.871 1.00 54.21 C ATOM 173 C HIS A 15 8.997 -2.203 -8.524 1.00 53.11 C ATOM 174 O HIS A 15 9.107 -3.362 -8.126 1.00 42.30 O ATOM 175 CB HIS A 15 10.614 -0.677 -9.670 1.00 1.13 C ATOM 176 CG HIS A 15 11.950 -0.995 -10.267 1.00 23.33 C ATOM 177 ND1 HIS A 15 13.045 -1.358 -9.511 1.00 21.01 N ATOM 178 CD2 HIS A 15 12.364 -1.006 -11.555 1.00 44.43 C ATOM 179 CE1 HIS A 15 14.075 -1.576 -10.309 1.00 3.14 C ATOM 180 NE2 HIS A 15 13.689 -1.369 -11.555 1.00 34.45 N ATOM 0 H HIS A 15 8.240 -0.355 -10.633 1.00 71.22 H new ATOM 0 HA HIS A 15 10.060 -2.646 -10.325 1.00 54.21 H new ATOM 0 HB2 HIS A 15 10.239 0.247 -10.110 1.00 1.13 H new ATOM 0 HB3 HIS A 15 10.736 -0.495 -8.602 1.00 1.13 H new ATOM 0 HD2 HIS A 15 11.764 -0.773 -12.422 1.00 44.43 H new ATOM 0 HE1 HIS A 15 15.065 -1.873 -9.996 1.00 3.14 H new ATOM 0 HE2 HIS A 15 14.278 -1.463 -12.382 1.00 34.45 H new ATOM 188 N ASN A 16 8.380 -1.254 -7.827 1.00 22.11 N ATOM 189 CA ASN A 16 7.785 -1.528 -6.524 1.00 2.42 C ATOM 190 C ASN A 16 8.791 -2.206 -5.598 1.00 75.24 C ATOM 191 O ASN A 16 9.980 -2.280 -5.905 1.00 30.30 O ATOM 192 CB ASN A 16 6.544 -2.409 -6.681 1.00 44.13 C ATOM 193 CG ASN A 16 5.443 -2.036 -5.707 1.00 63.44 C ATOM 194 OD1 ASN A 16 5.439 -2.480 -4.559 1.00 2.52 O ATOM 195 ND2 ASN A 16 4.502 -1.218 -6.163 1.00 70.25 N ATOM 0 H ASN A 16 8.279 -0.289 -8.143 1.00 22.11 H new ATOM 0 HA ASN A 16 7.492 -0.577 -6.079 1.00 2.42 H new ATOM 0 HB2 ASN A 16 6.168 -2.324 -7.700 1.00 44.13 H new ATOM 0 HB3 ASN A 16 6.821 -3.452 -6.530 1.00 44.13 H new ATOM 0 HD21 ASN A 16 3.735 -0.933 -5.554 1.00 70.25 H new ATOM 0 HD22 ASN A 16 4.546 -0.875 -7.122 1.00 70.25 H new ATOM 201 N ALA A 17 8.303 -2.701 -4.465 1.00 42.40 N ATOM 202 CA ALA A 17 9.158 -3.375 -3.496 1.00 71.42 C ATOM 203 C ALA A 17 8.336 -4.245 -2.551 1.00 60.52 C ATOM 204 O ALA A 17 8.488 -5.466 -2.526 1.00 33.03 O ATOM 205 CB ALA A 17 9.969 -2.357 -2.708 1.00 72.22 C ATOM 0 H ALA A 17 7.321 -2.648 -4.196 1.00 42.40 H new ATOM 0 HA ALA A 17 9.843 -4.023 -4.042 1.00 71.42 H new ATOM 0 HB1 ALA A 17 10.603 -2.875 -1.988 1.00 72.22 H new ATOM 0 HB2 ALA A 17 10.592 -1.781 -3.392 1.00 72.22 H new ATOM 0 HB3 ALA A 17 9.294 -1.685 -2.179 1.00 72.22 H new ATOM 211 N GLY A 18 7.465 -3.608 -1.774 1.00 71.44 N ATOM 212 CA GLY A 18 6.633 -4.340 -0.838 1.00 34.43 C ATOM 213 C GLY A 18 6.190 -3.487 0.334 1.00 13.20 C ATOM 214 O GLY A 18 6.561 -2.319 0.454 1.00 21.24 O ATOM 0 H GLY A 18 7.321 -2.598 -1.776 1.00 71.44 H new ATOM 0 HA2 GLY A 18 5.754 -4.721 -1.359 1.00 34.43 H new ATOM 0 HA3 GLY A 18 7.183 -5.205 -0.467 1.00 34.43 H new ATOM 218 N PRO A 19 5.375 -4.073 1.224 1.00 71.13 N ATOM 219 CA PRO A 19 4.862 -3.376 2.407 1.00 62.10 C ATOM 220 C PRO A 19 5.953 -3.104 3.438 1.00 72.54 C ATOM 221 O PRO A 19 5.917 -2.096 4.142 1.00 34.33 O ATOM 222 CB PRO A 19 3.824 -4.350 2.971 1.00 65.05 C ATOM 223 CG PRO A 19 4.262 -5.690 2.490 1.00 65.34 C ATOM 224 CD PRO A 19 4.892 -5.462 1.143 1.00 12.22 C ATOM 0 HA PRO A 19 4.455 -2.396 2.158 1.00 62.10 H new ATOM 0 HB2 PRO A 19 3.794 -4.310 4.060 1.00 65.05 H new ATOM 0 HB3 PRO A 19 2.822 -4.110 2.616 1.00 65.05 H new ATOM 0 HG2 PRO A 19 4.974 -6.140 3.182 1.00 65.34 H new ATOM 0 HG3 PRO A 19 3.416 -6.373 2.414 1.00 65.34 H new ATOM 0 HD2 PRO A 19 5.707 -6.161 0.957 1.00 12.22 H new ATOM 0 HD3 PRO A 19 4.172 -5.591 0.335 1.00 12.22 H new ATOM 232 N ALA A 20 6.922 -4.010 3.520 1.00 71.24 N ATOM 233 CA ALA A 20 8.024 -3.866 4.462 1.00 21.55 C ATOM 234 C ALA A 20 9.304 -3.443 3.750 1.00 22.02 C ATOM 235 O ALA A 20 10.408 -3.684 4.240 1.00 14.35 O ATOM 236 CB ALA A 20 8.245 -5.168 5.219 1.00 34.00 C ATOM 0 H ALA A 20 6.966 -4.851 2.945 1.00 71.24 H new ATOM 0 HA ALA A 20 7.760 -3.084 5.174 1.00 21.55 H new ATOM 0 HB1 ALA A 20 9.071 -5.046 5.919 1.00 34.00 H new ATOM 0 HB2 ALA A 20 7.340 -5.428 5.768 1.00 34.00 H new ATOM 0 HB3 ALA A 20 8.482 -5.964 4.513 1.00 34.00 H new ATOM 242 N TYR A 21 9.150 -2.812 2.591 1.00 32.34 N ATOM 243 CA TYR A 21 10.294 -2.358 1.810 1.00 71.20 C ATOM 244 C TYR A 21 10.059 -0.952 1.266 1.00 74.53 C ATOM 245 O TYR A 21 8.917 -0.521 1.101 1.00 43.44 O ATOM 246 CB TYR A 21 10.566 -3.325 0.656 1.00 2.13 C ATOM 247 CG TYR A 21 11.013 -4.697 1.108 1.00 12.24 C ATOM 248 CD1 TYR A 21 10.092 -5.637 1.554 1.00 14.45 C ATOM 249 CD2 TYR A 21 12.356 -5.053 1.091 1.00 75.15 C ATOM 250 CE1 TYR A 21 10.495 -6.891 1.969 1.00 31.23 C ATOM 251 CE2 TYR A 21 12.768 -6.306 1.502 1.00 53.30 C ATOM 252 CZ TYR A 21 11.834 -7.221 1.941 1.00 71.14 C ATOM 253 OH TYR A 21 12.241 -8.469 2.353 1.00 74.43 O ATOM 0 H TYR A 21 8.244 -2.603 2.172 1.00 32.34 H new ATOM 0 HA TYR A 21 11.163 -2.333 2.467 1.00 71.20 H new ATOM 0 HB2 TYR A 21 9.661 -3.426 0.057 1.00 2.13 H new ATOM 0 HB3 TYR A 21 11.331 -2.898 0.008 1.00 2.13 H new ATOM 0 HD1 TYR A 21 9.043 -5.382 1.576 1.00 14.45 H new ATOM 0 HD2 TYR A 21 13.090 -4.338 0.751 1.00 75.15 H new ATOM 0 HE1 TYR A 21 9.766 -7.609 2.314 1.00 31.23 H new ATOM 0 HE2 TYR A 21 13.816 -6.568 1.480 1.00 53.30 H new ATOM 0 HH TYR A 21 13.215 -8.540 2.269 1.00 74.43 H new ATOM 263 N CYS A 22 11.147 -0.243 0.988 1.00 41.20 N ATOM 264 CA CYS A 22 11.062 1.114 0.462 1.00 43.20 C ATOM 265 C CYS A 22 12.055 1.318 -0.679 1.00 55.23 C ATOM 266 O CYS A 22 13.213 0.913 -0.589 1.00 63.51 O ATOM 267 CB CYS A 22 11.330 2.132 1.573 1.00 74.22 C ATOM 268 SG CYS A 22 9.977 2.284 2.783 1.00 32.32 S ATOM 0 H CYS A 22 12.099 -0.586 1.118 1.00 41.20 H new ATOM 0 HA CYS A 22 10.054 1.265 0.075 1.00 43.20 H new ATOM 0 HB2 CYS A 22 12.243 1.849 2.098 1.00 74.22 H new ATOM 0 HB3 CYS A 22 11.511 3.108 1.122 1.00 74.22 H new ATOM 273 N VAL A 23 11.591 1.950 -1.753 1.00 42.21 N ATOM 274 CA VAL A 23 12.437 2.210 -2.912 1.00 22.22 C ATOM 275 C VAL A 23 12.249 3.634 -3.422 1.00 35.00 C ATOM 276 O VAL A 23 11.123 4.101 -3.588 1.00 74.02 O ATOM 277 CB VAL A 23 12.140 1.223 -4.056 1.00 71.42 C ATOM 278 CG1 VAL A 23 13.025 1.516 -5.258 1.00 54.32 C ATOM 279 CG2 VAL A 23 12.327 -0.211 -3.584 1.00 75.42 C ATOM 0 H VAL A 23 10.634 2.291 -1.844 1.00 42.21 H new ATOM 0 HA VAL A 23 13.469 2.078 -2.587 1.00 22.22 H new ATOM 0 HB VAL A 23 11.101 1.349 -4.360 1.00 71.42 H new ATOM 0 HG11 VAL A 23 12.801 0.808 -6.056 1.00 54.32 H new ATOM 0 HG12 VAL A 23 12.837 2.531 -5.609 1.00 54.32 H new ATOM 0 HG13 VAL A 23 14.072 1.419 -4.971 1.00 54.32 H new ATOM 0 HG21 VAL A 23 12.113 -0.895 -4.405 1.00 75.42 H new ATOM 0 HG22 VAL A 23 13.355 -0.353 -3.252 1.00 75.42 H new ATOM 0 HG23 VAL A 23 11.647 -0.413 -2.757 1.00 75.42 H new ATOM 289 N GLY A 24 13.360 4.320 -3.670 1.00 1.44 N ATOM 290 CA GLY A 24 13.296 5.685 -4.159 1.00 53.00 C ATOM 291 C GLY A 24 14.204 5.917 -5.351 1.00 15.14 C ATOM 292 O GLY A 24 15.421 6.024 -5.201 1.00 11.32 O ATOM 0 H GLY A 24 14.304 3.955 -3.541 1.00 1.44 H new ATOM 0 HA2 GLY A 24 12.269 5.920 -4.437 1.00 53.00 H new ATOM 0 HA3 GLY A 24 13.573 6.369 -3.357 1.00 53.00 H new ATOM 296 N TYR A 25 13.611 5.993 -6.537 1.00 44.22 N ATOM 297 CA TYR A 25 14.375 6.210 -7.760 1.00 64.31 C ATOM 298 C TYR A 25 15.282 7.430 -7.627 1.00 72.34 C ATOM 299 O TYR A 25 14.810 8.566 -7.573 1.00 31.34 O ATOM 300 CB TYR A 25 13.432 6.388 -8.951 1.00 1.42 C ATOM 301 CG TYR A 25 14.110 6.216 -10.291 1.00 73.44 C ATOM 302 CD1 TYR A 25 13.776 5.159 -11.129 1.00 74.34 C ATOM 303 CD2 TYR A 25 15.084 7.108 -10.720 1.00 4.23 C ATOM 304 CE1 TYR A 25 14.392 4.996 -12.355 1.00 4.31 C ATOM 305 CE2 TYR A 25 15.705 6.954 -11.944 1.00 43.50 C ATOM 306 CZ TYR A 25 15.356 5.897 -12.758 1.00 2.01 C ATOM 307 OH TYR A 25 15.973 5.740 -13.978 1.00 24.44 O ATOM 0 H TYR A 25 12.604 5.908 -6.678 1.00 44.22 H new ATOM 0 HA TYR A 25 15.000 5.333 -7.928 1.00 64.31 H new ATOM 0 HB2 TYR A 25 12.618 5.668 -8.870 1.00 1.42 H new ATOM 0 HB3 TYR A 25 12.985 7.381 -8.904 1.00 1.42 H new ATOM 0 HD1 TYR A 25 13.021 4.452 -10.816 1.00 74.34 H new ATOM 0 HD2 TYR A 25 15.361 7.937 -10.085 1.00 4.23 H new ATOM 0 HE1 TYR A 25 14.121 4.169 -12.994 1.00 4.31 H new ATOM 0 HE2 TYR A 25 16.460 7.658 -12.262 1.00 43.50 H new ATOM 0 HH TYR A 25 16.625 6.459 -14.110 1.00 24.44 H new ATOM 317 N CYS A 26 16.587 7.186 -7.577 1.00 1.01 N ATOM 318 CA CYS A 26 17.562 8.263 -7.451 1.00 22.51 C ATOM 319 C CYS A 26 18.722 8.062 -8.421 1.00 65.35 C ATOM 320 O CYS A 26 19.657 7.312 -8.142 1.00 31.12 O ATOM 321 CB CYS A 26 18.089 8.336 -6.017 1.00 5.04 C ATOM 322 SG CYS A 26 16.841 8.843 -4.791 1.00 2.24 S ATOM 0 H CYS A 26 16.994 6.252 -7.622 1.00 1.01 H new ATOM 0 HA CYS A 26 17.064 9.201 -7.696 1.00 22.51 H new ATOM 0 HB2 CYS A 26 18.483 7.359 -5.736 1.00 5.04 H new ATOM 0 HB3 CYS A 26 18.922 9.038 -5.983 1.00 5.04 H new ATOM 327 N GLY A 27 18.655 8.738 -9.564 1.00 50.22 N ATOM 328 CA GLY A 27 19.705 8.621 -10.559 1.00 23.02 C ATOM 329 C GLY A 27 20.895 9.509 -10.253 1.00 22.32 C ATOM 330 O GLY A 27 21.560 9.336 -9.232 1.00 42.53 O ATOM 0 H GLY A 27 17.892 9.365 -9.819 1.00 50.22 H new ATOM 0 HA2 GLY A 27 20.035 7.584 -10.615 1.00 23.02 H new ATOM 0 HA3 GLY A 27 19.304 8.881 -11.539 1.00 23.02 H new ATOM 334 N ASN A 28 21.165 10.460 -11.140 1.00 43.54 N ATOM 335 CA ASN A 28 22.285 11.377 -10.961 1.00 1.40 C ATOM 336 C ASN A 28 21.790 12.801 -10.722 1.00 60.42 C ATOM 337 O ASN A 28 22.294 13.752 -11.317 1.00 60.25 O ATOM 338 CB ASN A 28 23.201 11.343 -12.186 1.00 72.22 C ATOM 339 CG ASN A 28 22.441 11.549 -13.482 1.00 53.31 C ATOM 340 OD1 ASN A 28 22.404 10.517 -14.317 1.00 31.20 O flip ATOM 341 ND2 ASN A 28 21.893 12.624 -13.729 1.00 40.42 N flip ATOM 0 H ASN A 28 20.624 10.616 -11.990 1.00 43.54 H new ATOM 0 HA ASN A 28 22.849 11.055 -10.085 1.00 1.40 H new ATOM 0 HB2 ASN A 28 23.963 12.116 -12.088 1.00 72.22 H new ATOM 0 HB3 ASN A 28 23.721 10.386 -12.221 1.00 72.22 H new ATOM 0 HD21 ASN A 28 21.947 13.390 -13.058 1.00 40.42 H new ATOM 0 HD22 ASN A 28 21.385 12.748 -14.605 1.00 40.42 H new ATOM 348 N ASN A 29 20.800 12.938 -9.846 1.00 71.42 N ATOM 349 CA ASN A 29 20.236 14.245 -9.528 1.00 63.41 C ATOM 350 C ASN A 29 20.869 14.816 -8.263 1.00 15.33 C ATOM 351 O ASN A 29 21.037 16.028 -8.133 1.00 43.05 O ATOM 352 CB ASN A 29 18.720 14.140 -9.352 1.00 1.04 C ATOM 353 CG ASN A 29 18.067 13.313 -10.442 1.00 32.42 C ATOM 354 OD1 ASN A 29 18.182 13.625 -11.627 1.00 1.10 O ATOM 355 ND2 ASN A 29 17.376 12.250 -10.044 1.00 50.44 N ATOM 0 H ASN A 29 20.372 12.160 -9.344 1.00 71.42 H new ATOM 0 HA ASN A 29 20.452 14.919 -10.357 1.00 63.41 H new ATOM 0 HB2 ASN A 29 18.500 13.696 -8.381 1.00 1.04 H new ATOM 0 HB3 ASN A 29 18.287 15.140 -9.350 1.00 1.04 H new ATOM 0 HD21 ASN A 29 16.914 11.655 -10.732 1.00 50.44 H new ATOM 0 HD22 ASN A 29 17.307 12.029 -9.051 1.00 50.44 H new ATOM 362 N GLY A 30 21.217 13.934 -7.331 1.00 20.00 N ATOM 363 CA GLY A 30 21.827 14.369 -6.088 1.00 42.43 C ATOM 364 C GLY A 30 21.380 13.540 -4.901 1.00 72.00 C ATOM 365 O GLY A 30 20.288 12.972 -4.907 1.00 74.14 O ATOM 0 H GLY A 30 21.087 12.926 -7.415 1.00 20.00 H new ATOM 0 HA2 GLY A 30 22.912 14.311 -6.180 1.00 42.43 H new ATOM 0 HA3 GLY A 30 21.577 15.415 -5.911 1.00 42.43 H new ATOM 369 N VAL A 31 22.226 13.468 -3.879 1.00 4.03 N ATOM 370 CA VAL A 31 21.913 12.701 -2.679 1.00 13.31 C ATOM 371 C VAL A 31 20.552 13.095 -2.115 1.00 71.13 C ATOM 372 O VAL A 31 19.777 12.242 -1.682 1.00 2.15 O ATOM 373 CB VAL A 31 22.984 12.900 -1.590 1.00 71.41 C ATOM 374 CG1 VAL A 31 22.663 12.057 -0.365 1.00 60.32 C ATOM 375 CG2 VAL A 31 24.364 12.562 -2.133 1.00 61.23 C ATOM 0 H VAL A 31 23.134 13.932 -3.858 1.00 4.03 H new ATOM 0 HA VAL A 31 21.893 11.651 -2.971 1.00 13.31 H new ATOM 0 HB VAL A 31 22.983 13.948 -1.291 1.00 71.41 H new ATOM 0 HG11 VAL A 31 23.430 12.211 0.394 1.00 60.32 H new ATOM 0 HG12 VAL A 31 21.693 12.352 0.035 1.00 60.32 H new ATOM 0 HG13 VAL A 31 22.635 11.004 -0.645 1.00 60.32 H new ATOM 0 HG21 VAL A 31 25.109 12.708 -1.351 1.00 61.23 H new ATOM 0 HG22 VAL A 31 24.381 11.523 -2.461 1.00 61.23 H new ATOM 0 HG23 VAL A 31 24.592 13.213 -2.977 1.00 61.23 H new ATOM 385 N VAL A 32 20.267 14.393 -2.125 1.00 15.20 N ATOM 386 CA VAL A 32 18.998 14.901 -1.616 1.00 70.12 C ATOM 387 C VAL A 32 17.820 14.169 -2.249 1.00 53.43 C ATOM 388 O VAL A 32 16.934 13.673 -1.552 1.00 3.34 O ATOM 389 CB VAL A 32 18.852 16.411 -1.880 1.00 12.44 C ATOM 390 CG1 VAL A 32 17.534 16.926 -1.321 1.00 20.03 C ATOM 391 CG2 VAL A 32 20.027 17.172 -1.283 1.00 74.13 C ATOM 0 H VAL A 32 20.897 15.112 -2.480 1.00 15.20 H new ATOM 0 HA VAL A 32 18.995 14.726 -0.540 1.00 70.12 H new ATOM 0 HB VAL A 32 18.851 16.575 -2.958 1.00 12.44 H new ATOM 0 HG11 VAL A 32 17.449 17.995 -1.517 1.00 20.03 H new ATOM 0 HG12 VAL A 32 16.706 16.402 -1.799 1.00 20.03 H new ATOM 0 HG13 VAL A 32 17.502 16.751 -0.246 1.00 20.03 H new ATOM 0 HG21 VAL A 32 19.908 18.238 -1.479 1.00 74.13 H new ATOM 0 HG22 VAL A 32 20.061 17.002 -0.207 1.00 74.13 H new ATOM 0 HG23 VAL A 32 20.955 16.822 -1.735 1.00 74.13 H new ATOM 401 N THR A 33 17.814 14.105 -3.577 1.00 64.12 N ATOM 402 CA THR A 33 16.745 13.435 -4.306 1.00 32.54 C ATOM 403 C THR A 33 16.583 11.992 -3.840 1.00 53.10 C ATOM 404 O THR A 33 15.469 11.536 -3.579 1.00 65.51 O ATOM 405 CB THR A 33 17.006 13.446 -5.824 1.00 21.34 C ATOM 406 OG1 THR A 33 17.924 14.493 -6.155 1.00 2.40 O ATOM 407 CG2 THR A 33 15.709 13.639 -6.595 1.00 31.45 C ATOM 0 H THR A 33 18.539 14.510 -4.170 1.00 64.12 H new ATOM 0 HA THR A 33 15.828 13.987 -4.099 1.00 32.54 H new ATOM 0 HB THR A 33 17.436 12.484 -6.104 1.00 21.34 H new ATOM 0 HG1 THR A 33 17.562 15.024 -6.894 1.00 2.40 H new ATOM 0 HG21 THR A 33 15.919 13.643 -7.665 1.00 31.45 H new ATOM 0 HG22 THR A 33 15.023 12.824 -6.363 1.00 31.45 H new ATOM 0 HG23 THR A 33 15.254 14.588 -6.311 1.00 31.45 H new ATOM 415 N ARG A 34 17.700 11.279 -3.737 1.00 54.32 N ATOM 416 CA ARG A 34 17.681 9.888 -3.303 1.00 75.41 C ATOM 417 C ARG A 34 16.914 9.737 -1.992 1.00 51.43 C ATOM 418 O ARG A 34 16.286 8.709 -1.744 1.00 12.33 O ATOM 419 CB ARG A 34 19.108 9.364 -3.134 1.00 41.22 C ATOM 420 CG ARG A 34 19.181 7.997 -2.475 1.00 24.32 C ATOM 421 CD ARG A 34 19.771 8.084 -1.076 1.00 23.40 C ATOM 422 NE ARG A 34 19.746 6.795 -0.390 1.00 72.51 N ATOM 423 CZ ARG A 34 20.070 6.636 0.888 1.00 31.33 C ATOM 424 NH1 ARG A 34 20.022 5.431 1.441 1.00 32.54 N ATOM 425 NH2 ARG A 34 20.442 7.680 1.616 1.00 71.30 N ATOM 0 H ARG A 34 18.629 11.642 -3.948 1.00 54.32 H new ATOM 0 HA ARG A 34 17.174 9.302 -4.070 1.00 75.41 H new ATOM 0 HB2 ARG A 34 19.585 9.312 -4.113 1.00 41.22 H new ATOM 0 HB3 ARG A 34 19.679 10.076 -2.538 1.00 41.22 H new ATOM 0 HG2 ARG A 34 18.183 7.563 -2.424 1.00 24.32 H new ATOM 0 HG3 ARG A 34 19.788 7.329 -3.086 1.00 24.32 H new ATOM 0 HD2 ARG A 34 20.799 8.442 -1.138 1.00 23.40 H new ATOM 0 HD3 ARG A 34 19.213 8.816 -0.492 1.00 23.40 H new ATOM 0 HE ARG A 34 19.464 5.971 -0.922 1.00 72.51 H new ATOM 0 HH11 ARG A 34 19.736 4.625 0.884 1.00 32.54 H new ATOM 0 HH12 ARG A 34 20.271 5.310 2.423 1.00 32.54 H new ATOM 0 HH21 ARG A 34 20.480 8.608 1.195 1.00 71.30 H new ATOM 0 HH22 ARG A 34 20.690 7.555 2.597 1.00 71.30 H new ATOM 438 N ASN A 35 16.971 10.770 -1.158 1.00 1.14 N ATOM 439 CA ASN A 35 16.283 10.753 0.128 1.00 21.42 C ATOM 440 C ASN A 35 14.817 11.141 -0.034 1.00 52.30 C ATOM 441 O ASN A 35 13.931 10.521 0.554 1.00 41.24 O ATOM 442 CB ASN A 35 16.969 11.704 1.110 1.00 1.52 C ATOM 443 CG ASN A 35 18.367 11.246 1.479 1.00 33.24 C ATOM 444 OD1 ASN A 35 19.365 12.045 1.122 1.00 31.30 O flip ATOM 445 ND2 ASN A 35 18.546 10.186 2.079 1.00 62.01 N flip ATOM 0 H ASN A 35 17.486 11.629 -1.349 1.00 1.14 H new ATOM 0 HA ASN A 35 16.330 9.738 0.523 1.00 21.42 H new ATOM 0 HB2 ASN A 35 17.020 12.700 0.671 1.00 1.52 H new ATOM 0 HB3 ASN A 35 16.366 11.785 2.014 1.00 1.52 H new ATOM 0 HD21 ASN A 35 17.749 9.603 2.334 1.00 62.01 H new ATOM 0 HD22 ASN A 35 19.492 9.891 2.322 1.00 62.01 H new ATOM 452 N ALA A 36 14.569 12.172 -0.836 1.00 33.22 N ATOM 453 CA ALA A 36 13.210 12.642 -1.078 1.00 23.32 C ATOM 454 C ALA A 36 12.323 11.514 -1.593 1.00 71.15 C ATOM 455 O ALA A 36 11.199 11.334 -1.128 1.00 33.23 O ATOM 456 CB ALA A 36 13.221 13.801 -2.064 1.00 34.44 C ATOM 0 H ALA A 36 15.291 12.697 -1.329 1.00 33.22 H new ATOM 0 HA ALA A 36 12.797 12.989 -0.131 1.00 23.32 H new ATOM 0 HB1 ALA A 36 12.200 14.142 -2.236 1.00 34.44 H new ATOM 0 HB2 ALA A 36 13.814 14.620 -1.656 1.00 34.44 H new ATOM 0 HB3 ALA A 36 13.657 13.472 -3.007 1.00 34.44 H new ATOM 462 N ASN A 37 12.836 10.758 -2.559 1.00 30.45 N ATOM 463 CA ASN A 37 12.089 9.648 -3.138 1.00 73.55 C ATOM 464 C ASN A 37 11.892 8.532 -2.117 1.00 35.22 C ATOM 465 O ASN A 37 10.764 8.127 -1.834 1.00 2.40 O ATOM 466 CB ASN A 37 12.816 9.104 -4.370 1.00 0.01 C ATOM 467 CG ASN A 37 12.599 9.968 -5.597 1.00 64.24 C ATOM 468 OD1 ASN A 37 12.696 11.193 -5.533 1.00 14.44 O ATOM 469 ND2 ASN A 37 12.305 9.330 -6.725 1.00 11.54 N ATOM 0 H ASN A 37 13.765 10.894 -2.957 1.00 30.45 H new ATOM 0 HA ASN A 37 11.109 10.020 -3.437 1.00 73.55 H new ATOM 0 HB2 ASN A 37 13.883 9.038 -4.159 1.00 0.01 H new ATOM 0 HB3 ASN A 37 12.469 8.091 -4.576 1.00 0.01 H new ATOM 0 HD21 ASN A 37 12.150 9.858 -7.584 1.00 11.54 H new ATOM 0 HD22 ASN A 37 12.235 8.312 -6.732 1.00 11.54 H new ATOM 476 N ALA A 38 12.996 8.039 -1.566 1.00 42.12 N ATOM 477 CA ALA A 38 12.945 6.972 -0.574 1.00 41.42 C ATOM 478 C ALA A 38 12.057 7.360 0.604 1.00 44.14 C ATOM 479 O ALA A 38 11.508 6.499 1.289 1.00 64.40 O ATOM 480 CB ALA A 38 14.347 6.633 -0.091 1.00 65.04 C ATOM 0 H ALA A 38 13.937 8.362 -1.790 1.00 42.12 H new ATOM 0 HA ALA A 38 12.512 6.090 -1.047 1.00 41.42 H new ATOM 0 HB1 ALA A 38 14.294 5.835 0.649 1.00 65.04 H new ATOM 0 HB2 ALA A 38 14.953 6.305 -0.935 1.00 65.04 H new ATOM 0 HB3 ALA A 38 14.800 7.516 0.360 1.00 65.04 H new ATOM 486 N ASN A 39 11.922 8.662 0.833 1.00 1.22 N ATOM 487 CA ASN A 39 11.102 9.164 1.930 1.00 73.23 C ATOM 488 C ASN A 39 9.619 8.954 1.640 1.00 74.42 C ATOM 489 O ASN A 39 8.826 8.708 2.549 1.00 31.20 O ATOM 490 CB ASN A 39 11.381 10.649 2.165 1.00 2.52 C ATOM 491 CG ASN A 39 10.360 11.291 3.085 1.00 42.23 C ATOM 492 OD1 ASN A 39 10.004 10.732 4.122 1.00 62.31 O ATOM 493 ND2 ASN A 39 9.884 12.472 2.707 1.00 32.12 N ATOM 0 H ASN A 39 12.369 9.388 0.274 1.00 1.22 H new ATOM 0 HA ASN A 39 11.362 8.606 2.829 1.00 73.23 H new ATOM 0 HB2 ASN A 39 12.376 10.765 2.594 1.00 2.52 H new ATOM 0 HB3 ASN A 39 11.383 11.171 1.208 1.00 2.52 H new ATOM 0 HD21 ASN A 39 9.195 12.953 3.285 1.00 32.12 H new ATOM 0 HD22 ASN A 39 10.208 12.898 1.839 1.00 32.12 H new ATOM 500 N VAL A 40 9.251 9.051 0.366 1.00 15.42 N ATOM 501 CA VAL A 40 7.863 8.870 -0.045 1.00 4.33 C ATOM 502 C VAL A 40 7.491 7.393 -0.086 1.00 71.44 C ATOM 503 O VAL A 40 6.337 7.026 0.133 1.00 12.53 O ATOM 504 CB VAL A 40 7.602 9.494 -1.429 1.00 21.42 C ATOM 505 CG1 VAL A 40 6.125 9.410 -1.782 1.00 10.20 C ATOM 506 CG2 VAL A 40 8.087 10.935 -1.464 1.00 15.25 C ATOM 0 H VAL A 40 9.894 9.254 -0.399 1.00 15.42 H new ATOM 0 HA VAL A 40 7.244 9.377 0.696 1.00 4.33 H new ATOM 0 HB VAL A 40 8.162 8.929 -2.175 1.00 21.42 H new ATOM 0 HG11 VAL A 40 5.959 9.856 -2.763 1.00 10.20 H new ATOM 0 HG12 VAL A 40 5.814 8.365 -1.801 1.00 10.20 H new ATOM 0 HG13 VAL A 40 5.541 9.949 -1.036 1.00 10.20 H new ATOM 0 HG21 VAL A 40 7.895 11.360 -2.449 1.00 15.25 H new ATOM 0 HG22 VAL A 40 7.557 11.516 -0.709 1.00 15.25 H new ATOM 0 HG23 VAL A 40 9.157 10.964 -1.259 1.00 15.25 H new ATOM 516 N ALA A 41 8.477 6.547 -0.370 1.00 13.45 N ATOM 517 CA ALA A 41 8.253 5.109 -0.438 1.00 23.45 C ATOM 518 C ALA A 41 8.324 4.476 0.948 1.00 20.11 C ATOM 519 O ALA A 41 7.417 3.751 1.358 1.00 1.45 O ATOM 520 CB ALA A 41 9.268 4.460 -1.368 1.00 53.42 C ATOM 0 H ALA A 41 9.438 6.834 -0.556 1.00 13.45 H new ATOM 0 HA ALA A 41 7.252 4.941 -0.835 1.00 23.45 H new ATOM 0 HB1 ALA A 41 9.089 3.386 -1.409 1.00 53.42 H new ATOM 0 HB2 ALA A 41 9.168 4.883 -2.368 1.00 53.42 H new ATOM 0 HB3 ALA A 41 10.275 4.646 -0.994 1.00 53.42 H new ATOM 526 N LYS A 42 9.407 4.754 1.666 1.00 64.55 N ATOM 527 CA LYS A 42 9.597 4.212 3.006 1.00 3.41 C ATOM 528 C LYS A 42 8.385 4.499 3.886 1.00 55.55 C ATOM 529 O LYS A 42 8.057 3.722 4.783 1.00 53.22 O ATOM 530 CB LYS A 42 10.855 4.806 3.644 1.00 23.24 C ATOM 531 CG LYS A 42 10.689 6.248 4.090 1.00 51.32 C ATOM 532 CD LYS A 42 11.995 6.827 4.607 1.00 65.42 C ATOM 533 CE LYS A 42 11.756 8.034 5.500 1.00 52.21 C ATOM 534 NZ LYS A 42 12.384 7.866 6.840 1.00 55.42 N ATOM 0 H LYS A 42 10.167 5.352 1.342 1.00 64.55 H new ATOM 0 HA LYS A 42 9.714 3.132 2.921 1.00 3.41 H new ATOM 0 HB2 LYS A 42 11.137 4.199 4.504 1.00 23.24 H new ATOM 0 HB3 LYS A 42 11.676 4.748 2.930 1.00 23.24 H new ATOM 0 HG2 LYS A 42 10.329 6.849 3.255 1.00 51.32 H new ATOM 0 HG3 LYS A 42 9.931 6.303 4.872 1.00 51.32 H new ATOM 0 HD2 LYS A 42 12.537 6.063 5.164 1.00 65.42 H new ATOM 0 HD3 LYS A 42 12.625 7.115 3.765 1.00 65.42 H new ATOM 0 HE2 LYS A 42 12.158 8.926 5.020 1.00 52.21 H new ATOM 0 HE3 LYS A 42 10.684 8.191 5.619 1.00 52.21 H new ATOM 0 HZ1 LYS A 42 12.198 8.710 7.419 1.00 55.42 H new ATOM 0 HZ2 LYS A 42 11.982 7.029 7.309 1.00 55.42 H new ATOM 0 HZ3 LYS A 42 13.411 7.741 6.729 1.00 55.42 H new ATOM 547 N THR A 43 7.720 5.620 3.622 1.00 11.40 N ATOM 548 CA THR A 43 6.543 6.010 4.389 1.00 63.41 C ATOM 549 C THR A 43 5.280 5.379 3.815 1.00 14.20 C ATOM 550 O THR A 43 4.386 4.971 4.557 1.00 42.54 O ATOM 551 CB THR A 43 6.372 7.540 4.417 1.00 4.25 C ATOM 552 OG1 THR A 43 6.351 8.056 3.082 1.00 62.22 O ATOM 553 CG2 THR A 43 7.499 8.196 5.202 1.00 71.12 C ATOM 0 H THR A 43 7.977 6.274 2.882 1.00 11.40 H new ATOM 0 HA THR A 43 6.695 5.651 5.407 1.00 63.41 H new ATOM 0 HB THR A 43 5.426 7.768 4.909 1.00 4.25 H new ATOM 0 HG1 THR A 43 7.270 8.157 2.756 1.00 62.22 H new ATOM 0 HG21 THR A 43 7.357 9.277 5.208 1.00 71.12 H new ATOM 0 HG22 THR A 43 7.494 7.823 6.226 1.00 71.12 H new ATOM 0 HG23 THR A 43 8.454 7.958 4.734 1.00 71.12 H new ATOM 561 N ALA A 44 5.212 5.302 2.490 1.00 32.30 N ATOM 562 CA ALA A 44 4.058 4.718 1.817 1.00 1.00 C ATOM 563 C ALA A 44 4.089 3.195 1.896 1.00 51.42 C ATOM 564 O ALA A 44 4.353 2.624 2.955 1.00 53.43 O ATOM 565 CB ALA A 44 4.008 5.172 0.366 1.00 50.52 C ATOM 0 H ALA A 44 5.942 5.637 1.861 1.00 32.30 H new ATOM 0 HA ALA A 44 3.158 5.064 2.326 1.00 1.00 H new ATOM 0 HB1 ALA A 44 3.141 4.728 -0.124 1.00 50.52 H new ATOM 0 HB2 ALA A 44 3.930 6.259 0.327 1.00 50.52 H new ATOM 0 HB3 ALA A 44 4.916 4.855 -0.146 1.00 50.52 H new