USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=9 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+ -146:sc= 0.684 (180deg=0.154) USER MOD Single : A 6 SER OG : rot -59:sc= 0.526 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0.118 X(o=0.12,f=-0.13) USER MOD Single : A 14 SER OG : rot 100:sc= 1.31 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.433 K(o=-0.43,f=-2.4!) 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 : amide:sc= -0.0572 X(o=-0.057,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.385 X(o=-0.39,f=-0.018) USER MOD Single : A 33 THR OG1 : rot -150:sc= 0.0816 USER MOD Single : A 35 ASN : amide:sc= -0.879 K(o=-0.88,f=-0.028) USER MOD Single : A 37 ASN : amide:sc= -0.221 X(o=-0.22,f=-0.12) USER MOD Single : A 39 ASN : amide:sc= -0.492 K(o=-0.49,f=-1.4) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 95:sc= 0.972 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.293 -0.087 0.201 1.00 14.13 N ATOM 2 CA TRP A 1 2.443 -0.246 -0.681 1.00 40.12 C ATOM 3 C TRP A 1 3.224 1.058 -0.797 1.00 45.11 C ATOM 4 O TRP A 1 2.659 2.144 -0.680 1.00 52.23 O ATOM 5 CB TRP A 1 1.989 -0.708 -2.067 1.00 12.32 C ATOM 6 CG TRP A 1 1.127 0.294 -2.774 1.00 45.41 C ATOM 7 CD1 TRP A 1 -0.202 0.527 -2.563 1.00 63.32 C ATOM 8 CD2 TRP A 1 1.536 1.198 -3.807 1.00 74.54 C ATOM 9 NE1 TRP A 1 -0.644 1.520 -3.403 1.00 75.22 N ATOM 10 CE2 TRP A 1 0.402 1.949 -4.176 1.00 21.51 C ATOM 11 CE3 TRP A 1 2.748 1.446 -4.456 1.00 2.53 C ATOM 12 CZ2 TRP A 1 0.448 2.929 -5.164 1.00 31.52 C ATOM 13 CZ3 TRP A 1 2.792 2.419 -5.436 1.00 51.22 C ATOM 14 CH2 TRP A 1 1.648 3.151 -5.782 1.00 42.22 C ATOM 0 H1 TRP A 1 1.127 -0.974 0.718 1.00 14.13 H new ATOM 0 H2 TRP A 1 1.479 0.680 0.879 1.00 14.13 H new ATOM 0 H3 TRP A 1 0.452 0.147 -0.364 1.00 14.13 H new ATOM 0 HA TRP A 1 3.098 -1.003 -0.250 1.00 40.12 H new ATOM 0 HB2 TRP A 1 2.867 -0.917 -2.678 1.00 12.32 H new ATOM 0 HB3 TRP A 1 1.439 -1.644 -1.968 1.00 12.32 H new ATOM 0 HD1 TRP A 1 -0.815 0.007 -1.842 1.00 63.32 H new ATOM 0 HE1 TRP A 1 -1.598 1.880 -3.444 1.00 75.22 H new ATOM 0 HE3 TRP A 1 3.635 0.887 -4.196 1.00 2.53 H new ATOM 0 HZ2 TRP A 1 -0.432 3.494 -5.433 1.00 31.52 H new ATOM 0 HZ3 TRP A 1 3.724 2.619 -5.944 1.00 51.22 H new ATOM 0 HH2 TRP A 1 1.715 3.905 -6.552 1.00 42.22 H new ATOM 25 N GLY A 2 4.529 0.943 -1.028 1.00 51.10 N ATOM 26 CA GLY A 2 5.366 2.121 -1.156 1.00 3.40 C ATOM 27 C GLY A 2 6.379 1.994 -2.277 1.00 55.41 C ATOM 28 O GLY A 2 7.431 1.377 -2.107 1.00 55.40 O ATOM 0 H GLY A 2 5.021 0.055 -1.129 1.00 51.10 H new ATOM 0 HA2 GLY A 2 4.736 2.992 -1.336 1.00 3.40 H new ATOM 0 HA3 GLY A 2 5.889 2.295 -0.216 1.00 3.40 H new ATOM 32 N CYS A 3 6.061 2.578 -3.428 1.00 11.12 N ATOM 33 CA CYS A 3 6.949 2.526 -4.583 1.00 12.11 C ATOM 34 C CYS A 3 6.943 3.854 -5.334 1.00 14.50 C ATOM 35 O CYS A 3 5.925 4.257 -5.897 1.00 54.01 O ATOM 36 CB CYS A 3 6.531 1.394 -5.523 1.00 51.03 C ATOM 37 SG CYS A 3 7.859 0.202 -5.888 1.00 30.43 S ATOM 0 H CYS A 3 5.195 3.093 -3.585 1.00 11.12 H new ATOM 0 HA CYS A 3 7.961 2.336 -4.224 1.00 12.11 H new ATOM 0 HB2 CYS A 3 5.690 0.860 -5.080 1.00 51.03 H new ATOM 0 HB3 CYS A 3 6.177 1.826 -6.459 1.00 51.03 H new ATOM 42 N VAL A 4 8.087 4.531 -5.338 1.00 12.10 N ATOM 43 CA VAL A 4 8.214 5.813 -6.020 1.00 44.25 C ATOM 44 C VAL A 4 9.284 5.754 -7.105 1.00 50.22 C ATOM 45 O VAL A 4 10.270 5.026 -6.982 1.00 13.51 O ATOM 46 CB VAL A 4 8.562 6.943 -5.033 1.00 24.43 C ATOM 47 CG1 VAL A 4 9.917 6.691 -4.389 1.00 64.22 C ATOM 48 CG2 VAL A 4 8.540 8.291 -5.736 1.00 55.15 C ATOM 0 H VAL A 4 8.939 4.213 -4.876 1.00 12.10 H new ATOM 0 HA VAL A 4 7.247 6.025 -6.477 1.00 44.25 H new ATOM 0 HB VAL A 4 7.809 6.958 -4.245 1.00 24.43 H new ATOM 0 HG11 VAL A 4 10.146 7.500 -3.695 1.00 64.22 H new ATOM 0 HG12 VAL A 4 9.893 5.745 -3.849 1.00 64.22 H new ATOM 0 HG13 VAL A 4 10.685 6.648 -5.162 1.00 64.22 H new ATOM 0 HG21 VAL A 4 8.788 9.077 -5.023 1.00 55.15 H new ATOM 0 HG22 VAL A 4 9.270 8.291 -6.545 1.00 55.15 H new ATOM 0 HG23 VAL A 4 7.546 8.472 -6.144 1.00 55.15 H new ATOM 58 N CYS A 5 9.083 6.525 -8.169 1.00 5.34 N ATOM 59 CA CYS A 5 10.030 6.562 -9.277 1.00 1.03 C ATOM 60 C CYS A 5 10.226 7.990 -9.778 1.00 10.02 C ATOM 61 O CYS A 5 9.293 8.793 -9.777 1.00 32.32 O ATOM 62 CB CYS A 5 9.543 5.671 -10.421 1.00 31.32 C ATOM 63 SG CYS A 5 9.044 3.998 -9.900 1.00 21.04 S ATOM 0 H CYS A 5 8.272 7.133 -8.287 1.00 5.34 H new ATOM 0 HA CYS A 5 10.988 6.188 -8.916 1.00 1.03 H new ATOM 0 HB2 CYS A 5 8.697 6.155 -10.910 1.00 31.32 H new ATOM 0 HB3 CYS A 5 10.336 5.587 -11.165 1.00 31.32 H new ATOM 68 N SER A 6 11.446 8.299 -10.206 1.00 11.14 N ATOM 69 CA SER A 6 11.766 9.631 -10.706 1.00 71.32 C ATOM 70 C SER A 6 11.508 9.723 -12.207 1.00 53.40 C ATOM 71 O SER A 6 12.439 9.836 -13.003 1.00 1.42 O ATOM 72 CB SER A 6 13.226 9.974 -10.406 1.00 43.13 C ATOM 73 OG SER A 6 13.610 11.176 -11.051 1.00 2.42 O ATOM 0 H SER A 6 12.229 7.645 -10.217 1.00 11.14 H new ATOM 0 HA SER A 6 11.120 10.348 -10.199 1.00 71.32 H new ATOM 0 HB2 SER A 6 13.366 10.074 -9.330 1.00 43.13 H new ATOM 0 HB3 SER A 6 13.870 9.159 -10.736 1.00 43.13 H new ATOM 0 HG SER A 6 13.497 11.078 -12.020 1.00 2.42 H new ATOM 79 N GLY A 7 10.234 9.674 -12.586 1.00 42.54 N ATOM 80 CA GLY A 7 9.875 9.754 -13.990 1.00 73.21 C ATOM 81 C GLY A 7 8.377 9.682 -14.210 1.00 14.41 C ATOM 82 O GLY A 7 7.724 10.704 -14.424 1.00 3.14 O ATOM 0 H GLY A 7 9.445 9.580 -11.946 1.00 42.54 H new ATOM 0 HA2 GLY A 7 10.256 10.686 -14.407 1.00 73.21 H new ATOM 0 HA3 GLY A 7 10.358 8.941 -14.532 1.00 73.21 H new ATOM 86 N SER A 8 7.830 8.472 -14.159 1.00 73.02 N ATOM 87 CA SER A 8 6.400 8.270 -14.360 1.00 15.30 C ATOM 88 C SER A 8 5.876 7.155 -13.459 1.00 44.45 C ATOM 89 O SER A 8 6.645 6.486 -12.768 1.00 43.14 O ATOM 90 CB SER A 8 6.111 7.936 -15.825 1.00 11.13 C ATOM 91 OG SER A 8 5.007 8.681 -16.310 1.00 3.11 O ATOM 0 H SER A 8 8.356 7.616 -13.980 1.00 73.02 H new ATOM 0 HA SER A 8 5.888 9.196 -14.098 1.00 15.30 H new ATOM 0 HB2 SER A 8 6.992 8.149 -16.430 1.00 11.13 H new ATOM 0 HB3 SER A 8 5.906 6.870 -15.925 1.00 11.13 H new ATOM 0 HG SER A 8 4.844 8.451 -17.248 1.00 3.11 H new ATOM 97 N THR A 9 4.561 6.961 -13.472 1.00 63.12 N ATOM 98 CA THR A 9 3.933 5.929 -12.657 1.00 24.11 C ATOM 99 C THR A 9 4.160 4.544 -13.253 1.00 11.14 C ATOM 100 O THR A 9 4.383 3.575 -12.528 1.00 4.25 O ATOM 101 CB THR A 9 2.419 6.171 -12.512 1.00 2.42 C ATOM 102 OG1 THR A 9 2.164 7.564 -12.298 1.00 44.22 O ATOM 103 CG2 THR A 9 1.850 5.363 -11.355 1.00 41.43 C ATOM 0 H THR A 9 3.910 7.505 -14.038 1.00 63.12 H new ATOM 0 HA THR A 9 4.397 5.978 -11.672 1.00 24.11 H new ATOM 0 HB THR A 9 1.932 5.850 -13.433 1.00 2.42 H new ATOM 0 HG1 THR A 9 1.199 7.710 -12.209 1.00 44.22 H new ATOM 0 HG21 THR A 9 0.779 5.550 -11.272 1.00 41.43 H new ATOM 0 HG22 THR A 9 2.020 4.301 -11.534 1.00 41.43 H new ATOM 0 HG23 THR A 9 2.343 5.658 -10.428 1.00 41.43 H new ATOM 111 N ALA A 10 4.101 4.458 -14.577 1.00 42.15 N ATOM 112 CA ALA A 10 4.303 3.192 -15.270 1.00 72.35 C ATOM 113 C ALA A 10 5.608 2.532 -14.839 1.00 71.51 C ATOM 114 O ALA A 10 5.670 1.316 -14.657 1.00 32.51 O ATOM 115 CB ALA A 10 4.290 3.406 -16.777 1.00 4.53 C ATOM 0 H ALA A 10 3.915 5.250 -15.192 1.00 42.15 H new ATOM 0 HA ALA A 10 3.483 2.525 -15.002 1.00 72.35 H new ATOM 0 HB1 ALA A 10 4.442 2.452 -17.281 1.00 4.53 H new ATOM 0 HB2 ALA A 10 3.330 3.826 -17.077 1.00 4.53 H new ATOM 0 HB3 ALA A 10 5.089 4.094 -17.054 1.00 4.53 H new ATOM 121 N VAL A 11 6.650 3.341 -14.678 1.00 21.22 N ATOM 122 CA VAL A 11 7.954 2.835 -14.267 1.00 45.03 C ATOM 123 C VAL A 11 8.032 2.679 -12.753 1.00 34.23 C ATOM 124 O VAL A 11 8.766 1.834 -12.242 1.00 60.43 O ATOM 125 CB VAL A 11 9.090 3.765 -14.735 1.00 14.21 C ATOM 126 CG1 VAL A 11 8.864 5.181 -14.226 1.00 21.30 C ATOM 127 CG2 VAL A 11 10.438 3.233 -14.274 1.00 61.42 C ATOM 0 H VAL A 11 6.617 4.350 -14.826 1.00 21.22 H new ATOM 0 HA VAL A 11 8.076 1.859 -14.736 1.00 45.03 H new ATOM 0 HB VAL A 11 9.089 3.791 -15.825 1.00 14.21 H new ATOM 0 HG11 VAL A 11 9.676 5.824 -14.566 1.00 21.30 H new ATOM 0 HG12 VAL A 11 7.917 5.559 -14.610 1.00 21.30 H new ATOM 0 HG13 VAL A 11 8.837 5.176 -13.136 1.00 21.30 H new ATOM 0 HG21 VAL A 11 11.229 3.902 -14.613 1.00 61.42 H new ATOM 0 HG22 VAL A 11 10.454 3.176 -13.186 1.00 61.42 H new ATOM 0 HG23 VAL A 11 10.599 2.239 -14.692 1.00 61.42 H new ATOM 137 N ALA A 12 7.268 3.500 -12.039 1.00 72.41 N ATOM 138 CA ALA A 12 7.247 3.451 -10.582 1.00 45.15 C ATOM 139 C ALA A 12 6.738 2.103 -10.085 1.00 74.32 C ATOM 140 O ALA A 12 7.330 1.495 -9.195 1.00 21.40 O ATOM 141 CB ALA A 12 6.389 4.579 -10.029 1.00 23.12 C ATOM 0 H ALA A 12 6.656 4.207 -12.446 1.00 72.41 H new ATOM 0 HA ALA A 12 8.269 3.577 -10.224 1.00 45.15 H new ATOM 0 HB1 ALA A 12 6.382 4.531 -8.940 1.00 23.12 H new ATOM 0 HB2 ALA A 12 6.799 5.538 -10.347 1.00 23.12 H new ATOM 0 HB3 ALA A 12 5.370 4.478 -10.403 1.00 23.12 H new ATOM 146 N ASN A 13 5.635 1.642 -10.666 1.00 34.41 N ATOM 147 CA ASN A 13 5.044 0.365 -10.280 1.00 63.02 C ATOM 148 C ASN A 13 5.799 -0.798 -10.917 1.00 50.11 C ATOM 149 O ASN A 13 5.817 -1.907 -10.383 1.00 2.44 O ATOM 150 CB ASN A 13 3.571 0.316 -10.689 1.00 53.53 C ATOM 151 CG ASN A 13 3.388 -0.059 -12.147 1.00 55.52 C ATOM 152 OD1 ASN A 13 3.165 -1.224 -12.477 1.00 4.32 O ATOM 153 ND2 ASN A 13 3.480 0.930 -13.029 1.00 4.55 N ATOM 0 H ASN A 13 5.132 2.133 -11.405 1.00 34.41 H new ATOM 0 HA ASN A 13 5.116 0.273 -9.196 1.00 63.02 H new ATOM 0 HB2 ASN A 13 3.047 -0.406 -10.063 1.00 53.53 H new ATOM 0 HB3 ASN A 13 3.114 1.288 -10.507 1.00 53.53 H new ATOM 0 HD21 ASN A 13 3.364 0.738 -14.024 1.00 4.55 H new ATOM 0 HD22 ASN A 13 3.666 1.881 -12.711 1.00 4.55 H new ATOM 160 N SER A 14 6.421 -0.536 -12.062 1.00 62.21 N ATOM 161 CA SER A 14 7.175 -1.561 -12.774 1.00 62.41 C ATOM 162 C SER A 14 8.183 -2.236 -11.848 1.00 42.44 C ATOM 163 O SER A 14 8.381 -3.450 -11.906 1.00 12.25 O ATOM 164 CB SER A 14 7.898 -0.950 -13.976 1.00 24.42 C ATOM 165 OG SER A 14 7.041 -0.872 -15.101 1.00 51.22 O ATOM 0 H SER A 14 6.418 0.377 -12.516 1.00 62.21 H new ATOM 0 HA SER A 14 6.472 -2.315 -13.127 1.00 62.41 H new ATOM 0 HB2 SER A 14 8.258 0.046 -13.720 1.00 24.42 H new ATOM 0 HB3 SER A 14 8.773 -1.552 -14.222 1.00 24.42 H new ATOM 0 HG SER A 14 6.691 0.040 -15.183 1.00 51.22 H new ATOM 171 N HIS A 15 8.819 -1.439 -10.995 1.00 50.33 N ATOM 172 CA HIS A 15 9.807 -1.957 -10.056 1.00 30.31 C ATOM 173 C HIS A 15 9.149 -2.350 -8.737 1.00 35.31 C ATOM 174 O HIS A 15 9.203 -3.509 -8.326 1.00 53.32 O ATOM 175 CB HIS A 15 10.898 -0.916 -9.804 1.00 62.33 C ATOM 176 CG HIS A 15 12.054 -1.019 -10.752 1.00 13.24 C ATOM 177 ND1 HIS A 15 12.031 -0.493 -12.026 1.00 72.43 N ATOM 178 CD2 HIS A 15 13.272 -1.589 -10.603 1.00 62.22 C ATOM 179 CE1 HIS A 15 13.185 -0.738 -12.622 1.00 15.34 C ATOM 180 NE2 HIS A 15 13.956 -1.401 -11.779 1.00 72.12 N ATOM 0 H HIS A 15 8.668 -0.432 -10.935 1.00 50.33 H new ATOM 0 HA HIS A 15 10.258 -2.846 -10.496 1.00 30.31 H new ATOM 0 HB2 HIS A 15 10.463 0.080 -9.881 1.00 62.33 H new ATOM 0 HB3 HIS A 15 11.265 -1.026 -8.783 1.00 62.33 H new ATOM 0 HD2 HIS A 15 13.638 -2.097 -9.723 1.00 62.22 H new ATOM 0 HE1 HIS A 15 13.452 -0.446 -13.627 1.00 15.34 H new ATOM 0 HE2 HIS A 15 14.905 -1.721 -11.970 1.00 72.12 H new ATOM 188 N ASN A 16 8.528 -1.377 -8.078 1.00 31.33 N ATOM 189 CA ASN A 16 7.860 -1.622 -6.804 1.00 42.34 C ATOM 190 C ASN A 16 8.796 -2.324 -5.825 1.00 44.52 C ATOM 191 O ASN A 16 9.997 -2.437 -6.071 1.00 52.12 O ATOM 192 CB ASN A 16 6.602 -2.465 -7.018 1.00 70.42 C ATOM 193 CG ASN A 16 5.466 -2.051 -6.103 1.00 73.23 C ATOM 194 OD1 ASN A 16 5.276 -2.627 -5.032 1.00 14.33 O ATOM 195 ND2 ASN A 16 4.704 -1.048 -6.523 1.00 74.24 N ATOM 0 H ASN A 16 8.473 -0.412 -8.404 1.00 31.33 H new ATOM 0 HA ASN A 16 7.576 -0.659 -6.380 1.00 42.34 H new ATOM 0 HB2 ASN A 16 6.280 -2.376 -8.056 1.00 70.42 H new ATOM 0 HB3 ASN A 16 6.838 -3.515 -6.847 1.00 70.42 H new ATOM 0 HD21 ASN A 16 3.924 -0.726 -5.950 1.00 74.24 H new ATOM 0 HD22 ASN A 16 4.899 -0.600 -7.418 1.00 74.24 H new ATOM 201 N ALA A 17 8.238 -2.793 -4.715 1.00 32.44 N ATOM 202 CA ALA A 17 9.021 -3.486 -3.700 1.00 25.44 C ATOM 203 C ALA A 17 8.120 -4.257 -2.742 1.00 32.54 C ATOM 204 O ALA A 17 8.256 -5.470 -2.586 1.00 23.14 O ATOM 205 CB ALA A 17 9.886 -2.496 -2.933 1.00 35.33 C ATOM 0 H ALA A 17 7.246 -2.706 -4.495 1.00 32.44 H new ATOM 0 HA ALA A 17 9.669 -4.203 -4.204 1.00 25.44 H new ATOM 0 HB1 ALA A 17 10.465 -3.028 -2.178 1.00 35.33 H new ATOM 0 HB2 ALA A 17 10.564 -1.994 -3.623 1.00 35.33 H new ATOM 0 HB3 ALA A 17 9.249 -1.757 -2.447 1.00 35.33 H new ATOM 211 N GLY A 18 7.198 -3.545 -2.101 1.00 31.02 N ATOM 212 CA GLY A 18 6.288 -4.180 -1.165 1.00 50.52 C ATOM 213 C GLY A 18 5.815 -3.230 -0.082 1.00 73.14 C ATOM 214 O GLY A 18 6.321 -2.117 0.062 1.00 71.12 O ATOM 0 H GLY A 18 7.065 -2.540 -2.213 1.00 31.02 H new ATOM 0 HA2 GLY A 18 5.425 -4.567 -1.707 1.00 50.52 H new ATOM 0 HA3 GLY A 18 6.784 -5.034 -0.704 1.00 50.52 H new ATOM 218 N PRO A 19 4.819 -3.670 0.702 1.00 42.33 N ATOM 219 CA PRO A 19 4.255 -2.866 1.790 1.00 52.21 C ATOM 220 C PRO A 19 5.228 -2.699 2.952 1.00 12.40 C ATOM 221 O PRO A 19 5.134 -1.741 3.720 1.00 71.44 O ATOM 222 CB PRO A 19 3.031 -3.673 2.229 1.00 33.12 C ATOM 223 CG PRO A 19 3.343 -5.077 1.841 1.00 44.13 C ATOM 224 CD PRO A 19 4.168 -4.986 0.587 1.00 43.53 C ATOM 0 HA PRO A 19 4.021 -1.851 1.468 1.00 52.21 H new ATOM 0 HB2 PRO A 19 2.865 -3.587 3.303 1.00 33.12 H new ATOM 0 HB3 PRO A 19 2.126 -3.318 1.737 1.00 33.12 H new ATOM 0 HG2 PRO A 19 3.891 -5.588 2.633 1.00 44.13 H new ATOM 0 HG3 PRO A 19 2.430 -5.646 1.667 1.00 44.13 H new ATOM 0 HD2 PRO A 19 4.899 -5.792 0.528 1.00 43.53 H new ATOM 0 HD3 PRO A 19 3.548 -5.051 -0.307 1.00 43.53 H new ATOM 232 N ALA A 20 6.162 -3.636 3.075 1.00 41.21 N ATOM 233 CA ALA A 20 7.154 -3.590 4.142 1.00 31.31 C ATOM 234 C ALA A 20 8.541 -3.281 3.590 1.00 41.05 C ATOM 235 O ALA A 20 9.554 -3.618 4.203 1.00 32.22 O ATOM 236 CB ALA A 20 7.169 -4.907 4.905 1.00 0.40 C ATOM 0 H ALA A 20 6.253 -4.436 2.449 1.00 41.21 H new ATOM 0 HA ALA A 20 6.878 -2.788 4.827 1.00 31.31 H new ATOM 0 HB1 ALA A 20 7.914 -4.859 5.699 1.00 0.40 H new ATOM 0 HB2 ALA A 20 6.186 -5.086 5.340 1.00 0.40 H new ATOM 0 HB3 ALA A 20 7.418 -5.720 4.223 1.00 0.40 H new ATOM 242 N TYR A 21 8.580 -2.638 2.428 1.00 60.54 N ATOM 243 CA TYR A 21 9.844 -2.287 1.791 1.00 54.42 C ATOM 244 C TYR A 21 9.784 -0.880 1.202 1.00 21.24 C ATOM 245 O TYR A 21 8.808 -0.508 0.550 1.00 65.03 O ATOM 246 CB TYR A 21 10.185 -3.296 0.694 1.00 75.54 C ATOM 247 CG TYR A 21 10.627 -4.641 1.225 1.00 75.43 C ATOM 248 CD1 TYR A 21 11.974 -4.931 1.403 1.00 12.11 C ATOM 249 CD2 TYR A 21 9.697 -5.623 1.547 1.00 5.31 C ATOM 250 CE1 TYR A 21 12.383 -6.158 1.887 1.00 34.53 C ATOM 251 CE2 TYR A 21 10.097 -6.852 2.033 1.00 20.43 C ATOM 252 CZ TYR A 21 11.440 -7.116 2.201 1.00 5.35 C ATOM 253 OH TYR A 21 11.843 -8.340 2.684 1.00 14.12 O ATOM 0 H TYR A 21 7.751 -2.349 1.908 1.00 60.54 H new ATOM 0 HA TYR A 21 10.624 -2.311 2.552 1.00 54.42 H new ATOM 0 HB2 TYR A 21 9.312 -3.436 0.056 1.00 75.54 H new ATOM 0 HB3 TYR A 21 10.976 -2.885 0.067 1.00 75.54 H new ATOM 0 HD1 TYR A 21 12.714 -4.184 1.159 1.00 12.11 H new ATOM 0 HD2 TYR A 21 8.644 -5.421 1.415 1.00 5.31 H new ATOM 0 HE1 TYR A 21 13.434 -6.367 2.019 1.00 34.53 H new ATOM 0 HE2 TYR A 21 9.361 -7.603 2.280 1.00 20.43 H new ATOM 0 HH TYR A 21 11.057 -8.899 2.856 1.00 14.12 H new ATOM 263 N CYS A 22 10.836 -0.103 1.438 1.00 54.42 N ATOM 264 CA CYS A 22 10.906 1.263 0.932 1.00 12.03 C ATOM 265 C CYS A 22 11.967 1.386 -0.158 1.00 32.25 C ATOM 266 O CYS A 22 13.103 0.943 0.014 1.00 74.02 O ATOM 267 CB CYS A 22 11.215 2.236 2.072 1.00 31.32 C ATOM 268 SG CYS A 22 9.872 2.403 3.291 1.00 13.43 S ATOM 0 H CYS A 22 11.651 -0.396 1.976 1.00 54.42 H new ATOM 0 HA CYS A 22 9.937 1.514 0.501 1.00 12.03 H new ATOM 0 HB2 CYS A 22 12.117 1.903 2.585 1.00 31.32 H new ATOM 0 HB3 CYS A 22 11.432 3.217 1.649 1.00 31.32 H new ATOM 273 N VAL A 23 11.588 1.991 -1.279 1.00 71.51 N ATOM 274 CA VAL A 23 12.506 2.173 -2.397 1.00 1.42 C ATOM 275 C VAL A 23 12.339 3.552 -3.025 1.00 43.32 C ATOM 276 O VAL A 23 11.221 4.035 -3.200 1.00 4.43 O ATOM 277 CB VAL A 23 12.293 1.099 -3.479 1.00 64.35 C ATOM 278 CG1 VAL A 23 13.297 1.273 -4.609 1.00 61.51 C ATOM 279 CG2 VAL A 23 12.395 -0.293 -2.875 1.00 35.52 C ATOM 0 H VAL A 23 10.652 2.363 -1.437 1.00 71.51 H new ATOM 0 HA VAL A 23 13.515 2.079 -1.997 1.00 1.42 H new ATOM 0 HB VAL A 23 11.292 1.218 -3.893 1.00 64.35 H new ATOM 0 HG11 VAL A 23 13.131 0.505 -5.365 1.00 61.51 H new ATOM 0 HG12 VAL A 23 13.171 2.258 -5.059 1.00 61.51 H new ATOM 0 HG13 VAL A 23 14.309 1.181 -4.214 1.00 61.51 H new ATOM 0 HG21 VAL A 23 12.242 -1.040 -3.654 1.00 35.52 H new ATOM 0 HG22 VAL A 23 13.383 -0.427 -2.433 1.00 35.52 H new ATOM 0 HG23 VAL A 23 11.634 -0.412 -2.104 1.00 35.52 H new ATOM 289 N GLY A 24 13.460 4.182 -3.364 1.00 63.12 N ATOM 290 CA GLY A 24 13.417 5.500 -3.970 1.00 73.23 C ATOM 291 C GLY A 24 14.301 5.603 -5.197 1.00 2.41 C ATOM 292 O GLY A 24 15.528 5.581 -5.090 1.00 74.23 O ATOM 0 H GLY A 24 14.397 3.803 -3.230 1.00 63.12 H new ATOM 0 HA2 GLY A 24 12.389 5.736 -4.246 1.00 73.23 H new ATOM 0 HA3 GLY A 24 13.730 6.244 -3.237 1.00 73.23 H new ATOM 296 N TYR A 25 13.679 5.716 -6.365 1.00 71.41 N ATOM 297 CA TYR A 25 14.418 5.819 -7.618 1.00 33.41 C ATOM 298 C TYR A 25 14.760 7.272 -7.931 1.00 15.23 C ATOM 299 O TYR A 25 13.893 8.057 -8.317 1.00 50.04 O ATOM 300 CB TYR A 25 13.605 5.216 -8.765 1.00 14.02 C ATOM 301 CG TYR A 25 14.456 4.653 -9.880 1.00 61.02 C ATOM 302 CD1 TYR A 25 15.387 3.652 -9.632 1.00 22.20 C ATOM 303 CD2 TYR A 25 14.331 5.123 -11.182 1.00 34.53 C ATOM 304 CE1 TYR A 25 16.168 3.135 -10.648 1.00 31.34 C ATOM 305 CE2 TYR A 25 15.106 4.610 -12.204 1.00 10.32 C ATOM 306 CZ TYR A 25 16.023 3.617 -11.932 1.00 23.22 C ATOM 307 OH TYR A 25 16.799 3.105 -12.947 1.00 34.01 O ATOM 0 H TYR A 25 12.665 5.739 -6.471 1.00 71.41 H new ATOM 0 HA TYR A 25 15.348 5.261 -7.509 1.00 33.41 H new ATOM 0 HB2 TYR A 25 12.968 4.424 -8.371 1.00 14.02 H new ATOM 0 HB3 TYR A 25 12.946 5.982 -9.174 1.00 14.02 H new ATOM 0 HD1 TYR A 25 15.502 3.271 -8.628 1.00 22.20 H new ATOM 0 HD2 TYR A 25 13.616 5.903 -11.398 1.00 34.53 H new ATOM 0 HE1 TYR A 25 16.888 2.358 -10.438 1.00 31.34 H new ATOM 0 HE2 TYR A 25 14.994 4.985 -13.211 1.00 10.32 H new ATOM 0 HH TYR A 25 16.572 3.552 -13.789 1.00 34.01 H new ATOM 317 N CYS A 26 16.030 7.624 -7.761 1.00 74.02 N ATOM 318 CA CYS A 26 16.489 8.982 -8.025 1.00 2.21 C ATOM 319 C CYS A 26 17.979 8.998 -8.357 1.00 34.34 C ATOM 320 O CYS A 26 18.810 8.583 -7.549 1.00 55.54 O ATOM 321 CB CYS A 26 16.215 9.879 -6.816 1.00 43.32 C ATOM 322 SG CYS A 26 16.774 9.180 -5.230 1.00 2.25 S ATOM 0 H CYS A 26 16.760 6.987 -7.441 1.00 74.02 H new ATOM 0 HA CYS A 26 15.939 9.364 -8.885 1.00 2.21 H new ATOM 0 HB2 CYS A 26 16.707 10.839 -6.971 1.00 43.32 H new ATOM 0 HB3 CYS A 26 15.144 10.075 -6.757 1.00 43.32 H new ATOM 327 N GLY A 27 18.308 9.479 -9.551 1.00 44.33 N ATOM 328 CA GLY A 27 19.697 9.540 -9.969 1.00 52.31 C ATOM 329 C GLY A 27 19.956 10.660 -10.958 1.00 21.51 C ATOM 330 O GLY A 27 19.022 11.220 -11.530 1.00 2.13 O ATOM 0 H GLY A 27 17.638 9.828 -10.237 1.00 44.33 H new ATOM 0 HA2 GLY A 27 20.331 9.679 -9.093 1.00 52.31 H new ATOM 0 HA3 GLY A 27 19.980 8.589 -10.420 1.00 52.31 H new ATOM 334 N ASN A 28 21.229 10.987 -11.159 1.00 34.42 N ATOM 335 CA ASN A 28 21.608 12.048 -12.084 1.00 11.41 C ATOM 336 C ASN A 28 21.020 13.387 -11.647 1.00 34.51 C ATOM 337 O ASN A 28 20.791 14.273 -12.468 1.00 44.43 O ATOM 338 CB ASN A 28 21.139 11.711 -13.501 1.00 21.45 C ATOM 339 CG ASN A 28 22.250 11.842 -14.524 1.00 64.20 C ATOM 340 OD1 ASN A 28 22.151 12.627 -15.467 1.00 63.21 O ATOM 341 ND2 ASN A 28 23.316 11.071 -14.342 1.00 22.20 N ATOM 0 H ASN A 28 22.015 10.532 -10.694 1.00 34.42 H new ATOM 0 HA ASN A 28 22.695 12.129 -12.078 1.00 11.41 H new ATOM 0 HB2 ASN A 28 20.750 10.693 -13.520 1.00 21.45 H new ATOM 0 HB3 ASN A 28 20.317 12.372 -13.775 1.00 21.45 H new ATOM 0 HD21 ASN A 28 24.096 11.115 -14.998 1.00 22.20 H new ATOM 0 HD22 ASN A 28 23.355 10.435 -13.546 1.00 22.20 H new ATOM 348 N ASN A 29 20.777 13.524 -10.347 1.00 50.04 N ATOM 349 CA ASN A 29 20.215 14.754 -9.801 1.00 23.13 C ATOM 350 C ASN A 29 21.003 15.215 -8.578 1.00 35.11 C ATOM 351 O ASN A 29 21.745 16.194 -8.637 1.00 52.15 O ATOM 352 CB ASN A 29 18.746 14.546 -9.427 1.00 2.02 C ATOM 353 CG ASN A 29 17.872 14.289 -10.639 1.00 31.10 C ATOM 354 OD1 ASN A 29 17.778 15.124 -11.539 1.00 30.12 O ATOM 355 ND2 ASN A 29 17.227 13.129 -10.667 1.00 74.33 N ATOM 0 H ASN A 29 20.960 12.799 -9.653 1.00 50.04 H new ATOM 0 HA ASN A 29 20.282 15.527 -10.567 1.00 23.13 H new ATOM 0 HB2 ASN A 29 18.665 13.705 -8.739 1.00 2.02 H new ATOM 0 HB3 ASN A 29 18.380 15.426 -8.899 1.00 2.02 H new ATOM 0 HD21 ASN A 29 16.624 12.900 -11.457 1.00 74.33 H new ATOM 0 HD22 ASN A 29 17.335 12.467 -9.899 1.00 74.33 H new ATOM 362 N GLY A 30 20.835 14.501 -7.469 1.00 32.22 N ATOM 363 CA GLY A 30 21.536 14.851 -6.248 1.00 1.43 C ATOM 364 C GLY A 30 21.233 13.896 -5.110 1.00 41.24 C ATOM 365 O GLY A 30 20.227 13.187 -5.137 1.00 21.02 O ATOM 0 H GLY A 30 20.226 13.686 -7.395 1.00 32.22 H new ATOM 0 HA2 GLY A 30 22.609 14.856 -6.438 1.00 1.43 H new ATOM 0 HA3 GLY A 30 21.260 15.863 -5.952 1.00 1.43 H new ATOM 369 N VAL A 31 22.106 13.875 -4.108 1.00 43.43 N ATOM 370 CA VAL A 31 21.928 13.000 -2.957 1.00 34.54 C ATOM 371 C VAL A 31 20.593 13.263 -2.268 1.00 23.33 C ATOM 372 O VAL A 31 19.907 12.333 -1.843 1.00 63.22 O ATOM 373 CB VAL A 31 23.065 13.178 -1.934 1.00 0.44 C ATOM 374 CG1 VAL A 31 22.960 12.136 -0.831 1.00 2.35 C ATOM 375 CG2 VAL A 31 24.419 13.102 -2.624 1.00 34.14 C ATOM 0 H VAL A 31 22.944 14.455 -4.071 1.00 43.43 H new ATOM 0 HA VAL A 31 21.945 11.977 -3.332 1.00 34.54 H new ATOM 0 HB VAL A 31 22.969 14.164 -1.479 1.00 0.44 H new ATOM 0 HG11 VAL A 31 23.772 12.278 -0.118 1.00 2.35 H new ATOM 0 HG12 VAL A 31 22.004 12.244 -0.319 1.00 2.35 H new ATOM 0 HG13 VAL A 31 23.029 11.139 -1.265 1.00 2.35 H new ATOM 0 HG21 VAL A 31 25.211 13.230 -1.886 1.00 34.14 H new ATOM 0 HG22 VAL A 31 24.527 12.131 -3.108 1.00 34.14 H new ATOM 0 HG23 VAL A 31 24.490 13.891 -3.373 1.00 34.14 H new ATOM 385 N VAL A 32 20.230 14.537 -2.160 1.00 61.03 N ATOM 386 CA VAL A 32 18.976 14.924 -1.524 1.00 64.43 C ATOM 387 C VAL A 32 17.791 14.216 -2.171 1.00 20.00 C ATOM 388 O VAL A 32 16.978 13.592 -1.488 1.00 72.15 O ATOM 389 CB VAL A 32 18.755 16.446 -1.600 1.00 30.02 C ATOM 390 CG1 VAL A 32 17.459 16.832 -0.903 1.00 3.40 C ATOM 391 CG2 VAL A 32 19.937 17.187 -0.994 1.00 24.34 C ATOM 0 H VAL A 32 20.787 15.319 -2.505 1.00 61.03 H new ATOM 0 HA VAL A 32 19.046 14.627 -0.478 1.00 64.43 H new ATOM 0 HB VAL A 32 18.675 16.733 -2.649 1.00 30.02 H new ATOM 0 HG11 VAL A 32 17.319 17.911 -0.967 1.00 3.40 H new ATOM 0 HG12 VAL A 32 16.622 16.328 -1.387 1.00 3.40 H new ATOM 0 HG13 VAL A 32 17.506 16.533 0.144 1.00 3.40 H new ATOM 0 HG21 VAL A 32 19.764 18.261 -1.056 1.00 24.34 H new ATOM 0 HG22 VAL A 32 20.051 16.898 0.051 1.00 24.34 H new ATOM 0 HG23 VAL A 32 20.845 16.934 -1.542 1.00 24.34 H new ATOM 401 N THR A 33 17.698 14.316 -3.493 1.00 42.54 N ATOM 402 CA THR A 33 16.612 13.687 -4.233 1.00 70.14 C ATOM 403 C THR A 33 16.523 12.198 -3.919 1.00 65.24 C ATOM 404 O THR A 33 15.447 11.679 -3.622 1.00 41.43 O ATOM 405 CB THR A 33 16.787 13.870 -5.753 1.00 1.02 C ATOM 406 OG1 THR A 33 17.657 14.977 -6.016 1.00 21.52 O ATOM 407 CG2 THR A 33 15.444 14.103 -6.428 1.00 61.32 C ATOM 0 H THR A 33 18.363 14.827 -4.074 1.00 42.54 H new ATOM 0 HA THR A 33 15.691 14.178 -3.919 1.00 70.14 H new ATOM 0 HB THR A 33 17.226 12.959 -6.158 1.00 1.02 H new ATOM 0 HG1 THR A 33 17.413 15.389 -6.871 1.00 21.52 H new ATOM 0 HG21 THR A 33 15.593 14.229 -7.500 1.00 61.32 H new ATOM 0 HG22 THR A 33 14.794 13.246 -6.250 1.00 61.32 H new ATOM 0 HG23 THR A 33 14.981 15.001 -6.018 1.00 61.32 H new ATOM 415 N ARG A 34 17.662 11.515 -3.986 1.00 73.05 N ATOM 416 CA ARG A 34 17.712 10.085 -3.710 1.00 31.54 C ATOM 417 C ARG A 34 17.061 9.768 -2.366 1.00 60.43 C ATOM 418 O ARG A 34 16.487 8.695 -2.181 1.00 44.22 O ATOM 419 CB ARG A 34 19.161 9.593 -3.715 1.00 75.11 C ATOM 420 CG ARG A 34 19.321 8.165 -3.220 1.00 30.12 C ATOM 421 CD ARG A 34 19.737 8.126 -1.758 1.00 21.23 C ATOM 422 NE ARG A 34 20.403 6.873 -1.411 1.00 43.25 N ATOM 423 CZ ARG A 34 21.634 6.563 -1.802 1.00 44.04 C ATOM 424 NH1 ARG A 34 22.172 5.403 -1.447 1.00 4.43 N ATOM 425 NH2 ARG A 34 22.330 7.410 -2.548 1.00 52.34 N ATOM 0 H ARG A 34 18.562 11.930 -4.229 1.00 73.05 H new ATOM 0 HA ARG A 34 17.158 9.569 -4.494 1.00 31.54 H new ATOM 0 HB2 ARG A 34 19.556 9.664 -4.728 1.00 75.11 H new ATOM 0 HB3 ARG A 34 19.763 10.254 -3.091 1.00 75.11 H new ATOM 0 HG2 ARG A 34 18.381 7.627 -3.347 1.00 30.12 H new ATOM 0 HG3 ARG A 34 20.067 7.650 -3.826 1.00 30.12 H new ATOM 0 HD2 ARG A 34 20.405 8.961 -1.549 1.00 21.23 H new ATOM 0 HD3 ARG A 34 18.857 8.256 -1.127 1.00 21.23 H new ATOM 0 HE ARG A 34 19.895 6.200 -0.837 1.00 43.25 H new ATOM 0 HH11 ARG A 34 21.640 4.748 -0.873 1.00 4.43 H new ATOM 0 HH12 ARG A 34 23.117 5.166 -1.748 1.00 4.43 H new ATOM 0 HH21 ARG A 34 21.920 8.303 -2.823 1.00 52.34 H new ATOM 0 HH22 ARG A 34 23.275 7.169 -2.847 1.00 52.34 H new ATOM 438 N ASN A 35 17.155 10.708 -1.432 1.00 44.43 N ATOM 439 CA ASN A 35 16.577 10.529 -0.106 1.00 12.04 C ATOM 440 C ASN A 35 15.091 10.875 -0.109 1.00 31.02 C ATOM 441 O ASN A 35 14.278 10.171 0.489 1.00 70.52 O ATOM 442 CB ASN A 35 17.312 11.399 0.916 1.00 22.31 C ATOM 443 CG ASN A 35 18.757 10.977 1.101 1.00 61.00 C ATOM 444 OD1 ASN A 35 19.041 9.832 1.453 1.00 31.02 O ATOM 445 ND2 ASN A 35 19.679 11.903 0.864 1.00 54.33 N ATOM 0 H ASN A 35 17.626 11.602 -1.569 1.00 44.43 H new ATOM 0 HA ASN A 35 16.688 9.481 0.172 1.00 12.04 H new ATOM 0 HB2 ASN A 35 17.279 12.440 0.594 1.00 22.31 H new ATOM 0 HB3 ASN A 35 16.795 11.345 1.874 1.00 22.31 H new ATOM 0 HD21 ASN A 35 20.668 11.677 0.972 1.00 54.33 H new ATOM 0 HD22 ASN A 35 19.398 12.840 0.574 1.00 54.33 H new ATOM 452 N ALA A 36 14.744 11.964 -0.787 1.00 0.23 N ATOM 453 CA ALA A 36 13.356 12.402 -0.870 1.00 44.33 C ATOM 454 C ALA A 36 12.448 11.265 -1.326 1.00 2.21 C ATOM 455 O ALA A 36 11.425 10.988 -0.702 1.00 71.20 O ATOM 456 CB ALA A 36 13.234 13.589 -1.814 1.00 54.14 C ATOM 0 H ALA A 36 15.405 12.559 -1.287 1.00 0.23 H new ATOM 0 HA ALA A 36 13.037 12.709 0.126 1.00 44.33 H new ATOM 0 HB1 ALA A 36 12.193 13.906 -1.867 1.00 54.14 H new ATOM 0 HB2 ALA A 36 13.846 14.412 -1.445 1.00 54.14 H new ATOM 0 HB3 ALA A 36 13.576 13.300 -2.808 1.00 54.14 H new ATOM 462 N ASN A 37 12.829 10.611 -2.418 1.00 65.02 N ATOM 463 CA ASN A 37 12.048 9.504 -2.958 1.00 40.31 C ATOM 464 C ASN A 37 11.827 8.427 -1.900 1.00 43.23 C ATOM 465 O ASN A 37 10.692 8.053 -1.608 1.00 11.40 O ATOM 466 CB ASN A 37 12.752 8.902 -4.176 1.00 53.20 C ATOM 467 CG ASN A 37 12.453 9.665 -5.452 1.00 74.02 C ATOM 468 OD1 ASN A 37 12.656 10.877 -5.526 1.00 72.12 O ATOM 469 ND2 ASN A 37 11.967 8.956 -6.465 1.00 11.42 N ATOM 0 H ASN A 37 13.674 10.828 -2.947 1.00 65.02 H new ATOM 0 HA ASN A 37 11.077 9.893 -3.264 1.00 40.31 H new ATOM 0 HB2 ASN A 37 13.828 8.895 -4.004 1.00 53.20 H new ATOM 0 HB3 ASN A 37 12.442 7.864 -4.295 1.00 53.20 H new ATOM 0 HD21 ASN A 37 11.746 9.415 -7.349 1.00 11.42 H new ATOM 0 HD22 ASN A 37 11.815 7.953 -6.359 1.00 11.42 H new ATOM 476 N ALA A 38 12.921 7.933 -1.330 1.00 22.02 N ATOM 477 CA ALA A 38 12.847 6.901 -0.303 1.00 5.22 C ATOM 478 C ALA A 38 11.965 7.345 0.859 1.00 41.10 C ATOM 479 O ALA A 38 11.398 6.518 1.571 1.00 74.32 O ATOM 480 CB ALA A 38 14.242 6.551 0.195 1.00 41.32 C ATOM 0 H ALA A 38 13.869 8.231 -1.562 1.00 22.02 H new ATOM 0 HA ALA A 38 12.398 6.013 -0.747 1.00 5.22 H new ATOM 0 HB1 ALA A 38 14.172 5.779 0.961 1.00 41.32 H new ATOM 0 HB2 ALA A 38 14.843 6.183 -0.636 1.00 41.32 H new ATOM 0 HB3 ALA A 38 14.711 7.440 0.617 1.00 41.32 H new ATOM 486 N ASN A 39 11.855 8.656 1.045 1.00 1.51 N ATOM 487 CA ASN A 39 11.042 9.210 2.122 1.00 4.11 C ATOM 488 C ASN A 39 9.557 9.005 1.843 1.00 54.43 C ATOM 489 O ASN A 39 8.759 8.833 2.764 1.00 35.01 O ATOM 490 CB ASN A 39 11.339 10.701 2.298 1.00 20.34 C ATOM 491 CG ASN A 39 11.970 11.010 3.642 1.00 32.34 C ATOM 492 OD1 ASN A 39 11.450 10.621 4.689 1.00 51.24 O ATOM 493 ND2 ASN A 39 13.096 11.712 3.620 1.00 43.55 N ATOM 0 H ASN A 39 12.318 9.355 0.464 1.00 1.51 H new ATOM 0 HA ASN A 39 11.296 8.685 3.043 1.00 4.11 H new ATOM 0 HB2 ASN A 39 12.006 11.032 1.502 1.00 20.34 H new ATOM 0 HB3 ASN A 39 10.414 11.268 2.195 1.00 20.34 H new ATOM 0 HD21 ASN A 39 13.566 11.950 4.494 1.00 43.55 H new ATOM 0 HD22 ASN A 39 13.492 12.014 2.730 1.00 43.55 H new ATOM 500 N VAL A 40 9.192 9.025 0.565 1.00 40.15 N ATOM 501 CA VAL A 40 7.803 8.840 0.163 1.00 72.12 C ATOM 502 C VAL A 40 7.406 7.369 0.220 1.00 54.15 C ATOM 503 O VAL A 40 6.262 7.036 0.529 1.00 61.02 O ATOM 504 CB VAL A 40 7.554 9.373 -1.261 1.00 24.12 C ATOM 505 CG1 VAL A 40 6.089 9.220 -1.640 1.00 43.22 C ATOM 506 CG2 VAL A 40 7.993 10.825 -1.370 1.00 2.45 C ATOM 0 H VAL A 40 9.840 9.168 -0.210 1.00 40.15 H new ATOM 0 HA VAL A 40 7.192 9.406 0.866 1.00 72.12 H new ATOM 0 HB VAL A 40 8.148 8.784 -1.960 1.00 24.12 H new ATOM 0 HG11 VAL A 40 5.932 9.602 -2.649 1.00 43.22 H new ATOM 0 HG12 VAL A 40 5.812 8.166 -1.604 1.00 43.22 H new ATOM 0 HG13 VAL A 40 5.471 9.782 -0.939 1.00 43.22 H new ATOM 0 HG21 VAL A 40 7.810 11.185 -2.382 1.00 2.45 H new ATOM 0 HG22 VAL A 40 7.427 11.430 -0.662 1.00 2.45 H new ATOM 0 HG23 VAL A 40 9.057 10.901 -1.144 1.00 2.45 H new ATOM 516 N ALA A 41 8.358 6.493 -0.081 1.00 24.32 N ATOM 517 CA ALA A 41 8.109 5.057 -0.062 1.00 20.35 C ATOM 518 C ALA A 41 8.195 4.504 1.357 1.00 71.51 C ATOM 519 O ALA A 41 7.291 3.806 1.818 1.00 24.14 O ATOM 520 CB ALA A 41 9.094 4.338 -0.971 1.00 63.41 C ATOM 0 H ALA A 41 9.310 6.753 -0.341 1.00 24.32 H new ATOM 0 HA ALA A 41 7.098 4.884 -0.431 1.00 20.35 H new ATOM 0 HB1 ALA A 41 8.896 3.266 -0.947 1.00 63.41 H new ATOM 0 HB2 ALA A 41 8.982 4.705 -1.991 1.00 63.41 H new ATOM 0 HB3 ALA A 41 10.111 4.527 -0.627 1.00 63.41 H new ATOM 526 N LYS A 42 9.287 4.818 2.045 1.00 43.44 N ATOM 527 CA LYS A 42 9.492 4.354 3.411 1.00 20.24 C ATOM 528 C LYS A 42 8.287 4.687 4.286 1.00 43.04 C ATOM 529 O LYS A 42 7.971 3.961 5.229 1.00 41.11 O ATOM 530 CB LYS A 42 10.755 4.985 4.003 1.00 73.33 C ATOM 531 CG LYS A 42 10.590 6.450 4.365 1.00 13.42 C ATOM 532 CD LYS A 42 10.210 6.624 5.826 1.00 12.21 C ATOM 533 CE LYS A 42 10.805 7.897 6.409 1.00 14.00 C ATOM 534 NZ LYS A 42 11.828 7.605 7.451 1.00 74.31 N ATOM 0 H LYS A 42 10.045 5.393 1.678 1.00 43.44 H new ATOM 0 HA LYS A 42 9.612 3.271 3.385 1.00 20.24 H new ATOM 0 HB2 LYS A 42 11.045 4.429 4.895 1.00 73.33 H new ATOM 0 HB3 LYS A 42 11.571 4.886 3.287 1.00 73.33 H new ATOM 0 HG2 LYS A 42 11.520 6.982 4.164 1.00 13.42 H new ATOM 0 HG3 LYS A 42 9.823 6.898 3.733 1.00 13.42 H new ATOM 0 HD2 LYS A 42 9.124 6.652 5.920 1.00 12.21 H new ATOM 0 HD3 LYS A 42 10.557 5.764 6.398 1.00 12.21 H new ATOM 0 HE2 LYS A 42 11.258 8.485 5.611 1.00 14.00 H new ATOM 0 HE3 LYS A 42 10.010 8.505 6.841 1.00 14.00 H new ATOM 0 HZ1 LYS A 42 12.209 8.498 7.823 1.00 74.31 H new ATOM 0 HZ2 LYS A 42 11.391 7.066 8.225 1.00 74.31 H new ATOM 0 HZ3 LYS A 42 12.600 7.047 7.033 1.00 74.31 H new ATOM 547 N THR A 43 7.616 5.789 3.966 1.00 42.34 N ATOM 548 CA THR A 43 6.446 6.218 4.721 1.00 2.22 C ATOM 549 C THR A 43 5.177 5.561 4.190 1.00 24.13 C ATOM 550 O THR A 43 4.274 5.225 4.956 1.00 40.45 O ATOM 551 CB THR A 43 6.277 7.748 4.673 1.00 14.55 C ATOM 552 OG1 THR A 43 7.447 8.388 5.194 1.00 24.44 O ATOM 553 CG2 THR A 43 5.057 8.183 5.473 1.00 43.04 C ATOM 0 H THR A 43 7.863 6.401 3.188 1.00 42.34 H new ATOM 0 HA THR A 43 6.606 5.909 5.754 1.00 2.22 H new ATOM 0 HB THR A 43 6.135 8.043 3.633 1.00 14.55 H new ATOM 0 HG1 THR A 43 8.047 8.623 4.456 1.00 24.44 H new ATOM 0 HG21 THR A 43 4.958 9.267 5.425 1.00 43.04 H new ATOM 0 HG22 THR A 43 4.164 7.718 5.056 1.00 43.04 H new ATOM 0 HG23 THR A 43 5.175 7.875 6.512 1.00 43.04 H new ATOM 561 N ALA A 44 5.117 5.379 2.875 1.00 14.22 N ATOM 562 CA ALA A 44 3.959 4.759 2.242 1.00 1.14 C ATOM 563 C ALA A 44 3.778 3.322 2.718 1.00 61.53 C ATOM 564 O ALA A 44 4.407 2.894 3.687 1.00 53.31 O ATOM 565 CB ALA A 44 4.099 4.803 0.728 1.00 71.20 C ATOM 0 H ALA A 44 5.856 5.652 2.227 1.00 14.22 H new ATOM 0 HA ALA A 44 3.072 5.323 2.530 1.00 1.14 H new ATOM 0 HB1 ALA A 44 3.228 4.337 0.268 1.00 71.20 H new ATOM 0 HB2 ALA A 44 4.172 5.840 0.399 1.00 71.20 H new ATOM 0 HB3 ALA A 44 4.998 4.264 0.430 1.00 71.20 H new