USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=10 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 Set 1.1: A 42 LYS NZ :NH3+ -114:sc= 0.178 (180deg=0) USER MOD Set 1.2: A 43 THR OG1 : rot 95:sc= 0.938 USER MOD Single : A 1 TRP N :NH3+ -176:sc=-0.00879 (180deg=-0.0215) USER MOD Single : A 6 SER OG : rot -106:sc= 1.16 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= -0.139 X(o=-0.14,f=-0.11) 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) USER MOD Single : A 16 ASN : amide:sc= -0.984 X(o=-0.98,f=-1.3) 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= -0.0111 X(o=-0.011,f=-0.072) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.105 USER MOD Single : A 35 ASN : amide:sc= -0.291 K(o=-0.29,f=-1) USER MOD Single : A 37 ASN : amide:sc= -0.391 X(o=-0.39,f=-0.32) USER MOD Single : A 39 ASN : amide:sc= -0.31 K(o=-0.31,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.626 -0.435 0.687 1.00 24.00 N ATOM 2 CA TRP A 1 2.379 -0.241 -0.547 1.00 63.41 C ATOM 3 C TRP A 1 3.382 0.898 -0.400 1.00 55.22 C ATOM 4 O TRP A 1 3.151 1.848 0.347 1.00 30.33 O ATOM 5 CB TRP A 1 1.428 0.047 -1.709 1.00 74.54 C ATOM 6 CG TRP A 1 1.332 -1.081 -2.692 1.00 61.12 C ATOM 7 CD1 TRP A 1 1.262 -2.414 -2.405 1.00 63.53 C ATOM 8 CD2 TRP A 1 1.298 -0.973 -4.119 1.00 71.34 C ATOM 9 NE1 TRP A 1 1.187 -3.142 -3.568 1.00 72.25 N ATOM 10 CE2 TRP A 1 1.206 -2.281 -4.634 1.00 31.51 C ATOM 11 CE3 TRP A 1 1.334 0.101 -5.013 1.00 32.42 C ATOM 12 CZ2 TRP A 1 1.151 -2.541 -6.001 1.00 20.34 C ATOM 13 CZ3 TRP A 1 1.280 -0.159 -6.369 1.00 15.01 C ATOM 14 CH2 TRP A 1 1.188 -1.471 -6.852 1.00 61.04 C ATOM 0 H1 TRP A 1 0.998 -1.258 0.585 1.00 24.00 H new ATOM 0 H2 TRP A 1 2.286 -0.598 1.474 1.00 24.00 H new ATOM 0 H3 TRP A 1 1.056 0.413 0.883 1.00 24.00 H new ATOM 0 HA TRP A 1 2.929 -1.159 -0.756 1.00 63.41 H new ATOM 0 HB2 TRP A 1 0.435 0.259 -1.312 1.00 74.54 H new ATOM 0 HB3 TRP A 1 1.762 0.945 -2.229 1.00 74.54 H new ATOM 0 HD1 TRP A 1 1.265 -2.834 -1.410 1.00 63.53 H new ATOM 0 HE1 TRP A 1 1.127 -4.158 -3.628 1.00 72.25 H new ATOM 0 HE3 TRP A 1 1.403 1.116 -4.650 1.00 32.42 H new ATOM 0 HZ2 TRP A 1 1.082 -3.552 -6.376 1.00 20.34 H new ATOM 0 HZ3 TRP A 1 1.309 0.663 -7.069 1.00 15.01 H new ATOM 0 HH2 TRP A 1 1.145 -1.641 -7.918 1.00 61.04 H new ATOM 25 N GLY A 2 4.496 0.797 -1.119 1.00 54.51 N ATOM 26 CA GLY A 2 5.516 1.827 -1.054 1.00 1.21 C ATOM 27 C GLY A 2 6.470 1.773 -2.230 1.00 65.13 C ATOM 28 O GLY A 2 7.505 1.108 -2.170 1.00 21.20 O ATOM 0 H GLY A 2 4.710 0.021 -1.745 1.00 54.51 H new ATOM 0 HA2 GLY A 2 5.038 2.806 -1.023 1.00 1.21 H new ATOM 0 HA3 GLY A 2 6.080 1.718 -0.128 1.00 1.21 H new ATOM 32 N CYS A 3 6.123 2.473 -3.305 1.00 31.10 N ATOM 33 CA CYS A 3 6.955 2.501 -4.502 1.00 75.41 C ATOM 34 C CYS A 3 6.875 3.861 -5.188 1.00 52.33 C ATOM 35 O CYS A 3 5.817 4.264 -5.671 1.00 54.23 O ATOM 36 CB CYS A 3 6.523 1.401 -5.474 1.00 73.10 C ATOM 37 SG CYS A 3 7.812 0.160 -5.813 1.00 64.13 S ATOM 0 H CYS A 3 5.270 3.029 -3.372 1.00 31.10 H new ATOM 0 HA CYS A 3 7.988 2.326 -4.201 1.00 75.41 H new ATOM 0 HB2 CYS A 3 5.646 0.897 -5.069 1.00 73.10 H new ATOM 0 HB3 CYS A 3 6.220 1.861 -6.415 1.00 73.10 H new ATOM 42 N VAL A 4 8.002 4.565 -5.228 1.00 31.04 N ATOM 43 CA VAL A 4 8.061 5.880 -5.856 1.00 31.54 C ATOM 44 C VAL A 4 9.093 5.907 -6.978 1.00 33.34 C ATOM 45 O VAL A 4 10.093 5.190 -6.934 1.00 32.31 O ATOM 46 CB VAL A 4 8.405 6.976 -4.830 1.00 54.43 C ATOM 47 CG1 VAL A 4 9.810 6.776 -4.284 1.00 70.51 C ATOM 48 CG2 VAL A 4 8.259 8.355 -5.457 1.00 21.04 C ATOM 0 H VAL A 4 8.887 4.247 -4.833 1.00 31.04 H new ATOM 0 HA VAL A 4 7.073 6.078 -6.271 1.00 31.54 H new ATOM 0 HB VAL A 4 7.705 6.903 -3.998 1.00 54.43 H new ATOM 0 HG11 VAL A 4 10.034 7.560 -3.561 1.00 70.51 H new ATOM 0 HG12 VAL A 4 9.876 5.803 -3.797 1.00 70.51 H new ATOM 0 HG13 VAL A 4 10.528 6.821 -5.103 1.00 70.51 H new ATOM 0 HG21 VAL A 4 8.506 9.118 -4.719 1.00 21.04 H new ATOM 0 HG22 VAL A 4 8.935 8.441 -6.308 1.00 21.04 H new ATOM 0 HG23 VAL A 4 7.232 8.495 -5.794 1.00 21.04 H new ATOM 58 N CYS A 5 8.844 6.739 -7.983 1.00 14.32 N ATOM 59 CA CYS A 5 9.750 6.861 -9.118 1.00 3.41 C ATOM 60 C CYS A 5 9.918 8.322 -9.525 1.00 41.34 C ATOM 61 O CYS A 5 8.996 9.126 -9.388 1.00 33.21 O ATOM 62 CB CYS A 5 9.229 6.046 -10.303 1.00 44.54 C ATOM 63 SG CYS A 5 8.823 4.318 -9.896 1.00 53.12 S ATOM 0 H CYS A 5 8.021 7.340 -8.034 1.00 14.32 H new ATOM 0 HA CYS A 5 10.723 6.472 -8.818 1.00 3.41 H new ATOM 0 HB2 CYS A 5 8.339 6.533 -10.702 1.00 44.54 H new ATOM 0 HB3 CYS A 5 9.979 6.055 -11.094 1.00 44.54 H new ATOM 68 N SER A 6 11.102 8.659 -10.027 1.00 60.45 N ATOM 69 CA SER A 6 11.393 10.023 -10.452 1.00 13.11 C ATOM 70 C SER A 6 11.066 10.213 -11.930 1.00 0.51 C ATOM 71 O SER A 6 11.897 10.686 -12.705 1.00 35.20 O ATOM 72 CB SER A 6 12.864 10.357 -10.196 1.00 34.12 C ATOM 73 OG SER A 6 13.695 9.243 -10.473 1.00 0.31 O ATOM 0 H SER A 6 11.876 8.005 -10.149 1.00 60.45 H new ATOM 0 HA SER A 6 10.768 10.700 -9.870 1.00 13.11 H new ATOM 0 HB2 SER A 6 13.162 11.201 -10.818 1.00 34.12 H new ATOM 0 HB3 SER A 6 12.995 10.664 -9.158 1.00 34.12 H new ATOM 0 HG SER A 6 14.014 8.855 -9.631 1.00 0.31 H new ATOM 79 N GLY A 7 9.848 9.841 -12.313 1.00 44.53 N ATOM 80 CA GLY A 7 9.432 9.978 -13.697 1.00 1.32 C ATOM 81 C GLY A 7 7.930 9.864 -13.864 1.00 51.23 C ATOM 82 O GLY A 7 7.188 10.784 -13.519 1.00 4.11 O ATOM 0 H GLY A 7 9.143 9.448 -11.690 1.00 44.53 H new ATOM 0 HA2 GLY A 7 9.765 10.943 -14.080 1.00 1.32 H new ATOM 0 HA3 GLY A 7 9.921 9.211 -14.298 1.00 1.32 H new ATOM 86 N SER A 8 7.480 8.733 -14.397 1.00 74.13 N ATOM 87 CA SER A 8 6.056 8.504 -14.615 1.00 41.12 C ATOM 88 C SER A 8 5.518 7.461 -13.641 1.00 20.05 C ATOM 89 O SER A 8 6.274 6.858 -12.878 1.00 33.41 O ATOM 90 CB SER A 8 5.805 8.051 -16.055 1.00 24.33 C ATOM 91 OG SER A 8 5.892 9.141 -16.955 1.00 41.44 O ATOM 0 H SER A 8 8.080 7.961 -14.686 1.00 74.13 H new ATOM 0 HA SER A 8 5.532 9.443 -14.440 1.00 41.12 H new ATOM 0 HB2 SER A 8 6.533 7.288 -16.332 1.00 24.33 H new ATOM 0 HB3 SER A 8 4.819 7.592 -16.129 1.00 24.33 H new ATOM 0 HG SER A 8 5.729 8.825 -17.868 1.00 41.44 H new ATOM 97 N THR A 9 4.205 7.253 -13.671 1.00 2.21 N ATOM 98 CA THR A 9 3.564 6.285 -12.791 1.00 21.25 C ATOM 99 C THR A 9 3.748 4.863 -13.310 1.00 2.42 C ATOM 100 O THR A 9 3.766 3.907 -12.535 1.00 43.24 O ATOM 101 CB THR A 9 2.059 6.573 -12.640 1.00 15.12 C ATOM 102 OG1 THR A 9 1.862 7.891 -12.116 1.00 2.14 O ATOM 103 CG2 THR A 9 1.402 5.554 -11.722 1.00 34.45 C ATOM 0 H THR A 9 3.565 7.743 -14.296 1.00 2.21 H new ATOM 0 HA THR A 9 4.044 6.378 -11.817 1.00 21.25 H new ATOM 0 HB THR A 9 1.598 6.501 -13.625 1.00 15.12 H new ATOM 0 HG1 THR A 9 0.902 8.067 -12.025 1.00 2.14 H new ATOM 0 HG21 THR A 9 0.339 5.778 -11.631 1.00 34.45 H new ATOM 0 HG22 THR A 9 1.528 4.555 -12.139 1.00 34.45 H new ATOM 0 HG23 THR A 9 1.868 5.598 -10.737 1.00 34.45 H new ATOM 111 N ALA A 10 3.885 4.732 -14.625 1.00 42.01 N ATOM 112 CA ALA A 10 4.071 3.427 -15.247 1.00 72.03 C ATOM 113 C ALA A 10 5.406 2.811 -14.843 1.00 40.12 C ATOM 114 O ALA A 10 5.522 1.594 -14.700 1.00 33.13 O ATOM 115 CB ALA A 10 3.979 3.546 -16.761 1.00 40.23 C ATOM 0 H ALA A 10 3.871 5.514 -15.280 1.00 42.01 H new ATOM 0 HA ALA A 10 3.276 2.769 -14.896 1.00 72.03 H new ATOM 0 HB1 ALA A 10 4.120 2.564 -17.212 1.00 40.23 H new ATOM 0 HB2 ALA A 10 2.999 3.935 -17.037 1.00 40.23 H new ATOM 0 HB3 ALA A 10 4.753 4.225 -17.120 1.00 40.23 H new ATOM 121 N VAL A 11 6.413 3.660 -14.661 1.00 61.45 N ATOM 122 CA VAL A 11 7.741 3.199 -14.273 1.00 73.55 C ATOM 123 C VAL A 11 7.835 3.001 -12.765 1.00 34.22 C ATOM 124 O VAL A 11 8.592 2.158 -12.285 1.00 4.31 O ATOM 125 CB VAL A 11 8.832 4.190 -14.719 1.00 53.21 C ATOM 126 CG1 VAL A 11 8.590 5.561 -14.106 1.00 52.34 C ATOM 127 CG2 VAL A 11 10.211 3.667 -14.347 1.00 72.24 C ATOM 0 H VAL A 11 6.334 4.670 -14.776 1.00 61.45 H new ATOM 0 HA VAL A 11 7.903 2.244 -14.773 1.00 73.55 H new ATOM 0 HB VAL A 11 8.787 4.290 -15.803 1.00 53.21 H new ATOM 0 HG11 VAL A 11 9.371 6.248 -14.432 1.00 52.34 H new ATOM 0 HG12 VAL A 11 7.618 5.937 -14.427 1.00 52.34 H new ATOM 0 HG13 VAL A 11 8.607 5.482 -13.019 1.00 52.34 H new ATOM 0 HG21 VAL A 11 10.970 4.380 -14.670 1.00 72.24 H new ATOM 0 HG22 VAL A 11 10.271 3.537 -13.266 1.00 72.24 H new ATOM 0 HG23 VAL A 11 10.381 2.709 -14.838 1.00 72.24 H new ATOM 137 N ALA A 12 7.059 3.783 -12.022 1.00 12.14 N ATOM 138 CA ALA A 12 7.052 3.692 -10.567 1.00 3.42 C ATOM 139 C ALA A 12 6.620 2.305 -10.105 1.00 63.32 C ATOM 140 O ALA A 12 7.270 1.692 -9.259 1.00 61.45 O ATOM 141 CB ALA A 12 6.138 4.756 -9.976 1.00 23.42 C ATOM 0 H ALA A 12 6.427 4.487 -12.404 1.00 12.14 H new ATOM 0 HA ALA A 12 8.068 3.864 -10.212 1.00 3.42 H new ATOM 0 HB1 ALA A 12 6.142 4.676 -8.889 1.00 23.42 H new ATOM 0 HB2 ALA A 12 6.493 5.744 -10.269 1.00 23.42 H new ATOM 0 HB3 ALA A 12 5.123 4.611 -10.346 1.00 23.42 H new ATOM 146 N ASN A 13 5.519 1.816 -10.666 1.00 61.31 N ATOM 147 CA ASN A 13 5.000 0.500 -10.310 1.00 54.25 C ATOM 148 C ASN A 13 5.791 -0.603 -11.006 1.00 20.31 C ATOM 149 O ASN A 13 5.869 -1.729 -10.514 1.00 64.24 O ATOM 150 CB ASN A 13 3.520 0.395 -10.684 1.00 53.04 C ATOM 151 CG ASN A 13 3.314 0.136 -12.165 1.00 4.45 C ATOM 152 OD1 ASN A 13 3.070 -0.996 -12.580 1.00 70.30 O ATOM 153 ND2 ASN A 13 3.413 1.189 -12.968 1.00 43.01 N ATOM 0 H ASN A 13 4.969 2.311 -11.368 1.00 61.31 H new ATOM 0 HA ASN A 13 5.106 0.374 -9.232 1.00 54.25 H new ATOM 0 HB2 ASN A 13 3.059 -0.409 -10.110 1.00 53.04 H new ATOM 0 HB3 ASN A 13 3.011 1.318 -10.405 1.00 53.04 H new ATOM 0 HD21 ASN A 13 3.285 1.077 -13.974 1.00 43.01 H new ATOM 0 HD22 ASN A 13 3.617 2.110 -12.579 1.00 43.01 H new ATOM 160 N SER A 14 6.377 -0.272 -12.152 1.00 54.31 N ATOM 161 CA SER A 14 7.160 -1.235 -12.917 1.00 54.12 C ATOM 162 C SER A 14 8.242 -1.868 -12.048 1.00 35.52 C ATOM 163 O SER A 14 8.630 -3.018 -12.259 1.00 12.12 O ATOM 164 CB SER A 14 7.797 -0.556 -14.131 1.00 63.41 C ATOM 165 OG SER A 14 8.577 -1.474 -14.877 1.00 63.53 O ATOM 0 H SER A 14 6.324 0.656 -12.571 1.00 54.31 H new ATOM 0 HA SER A 14 6.488 -2.022 -13.260 1.00 54.12 H new ATOM 0 HB2 SER A 14 7.018 -0.135 -14.767 1.00 63.41 H new ATOM 0 HB3 SER A 14 8.422 0.274 -13.801 1.00 63.41 H new ATOM 0 HG SER A 14 8.972 -1.016 -15.648 1.00 63.53 H new ATOM 171 N HIS A 15 8.725 -1.110 -11.069 1.00 13.01 N ATOM 172 CA HIS A 15 9.762 -1.596 -10.166 1.00 31.31 C ATOM 173 C HIS A 15 9.152 -2.115 -8.867 1.00 50.31 C ATOM 174 O HIS A 15 9.268 -3.296 -8.544 1.00 71.11 O ATOM 175 CB HIS A 15 10.766 -0.484 -9.863 1.00 64.10 C ATOM 176 CG HIS A 15 12.195 -0.913 -10.002 1.00 53.24 C ATOM 177 ND1 HIS A 15 13.008 -1.185 -8.922 1.00 54.23 N ATOM 178 CD2 HIS A 15 12.954 -1.118 -11.104 1.00 1.31 C ATOM 179 CE1 HIS A 15 14.206 -1.537 -9.353 1.00 53.24 C ATOM 180 NE2 HIS A 15 14.199 -1.505 -10.674 1.00 5.42 N ATOM 0 H HIS A 15 8.415 -0.157 -10.881 1.00 13.01 H new ATOM 0 HA HIS A 15 10.281 -2.419 -10.658 1.00 31.31 H new ATOM 0 HB2 HIS A 15 10.580 0.355 -10.534 1.00 64.10 H new ATOM 0 HB3 HIS A 15 10.601 -0.123 -8.848 1.00 64.10 H new ATOM 0 HD2 HIS A 15 12.639 -0.999 -12.130 1.00 1.31 H new ATOM 0 HE1 HIS A 15 15.048 -1.805 -8.732 1.00 53.24 H new ATOM 0 HE2 HIS A 15 14.990 -1.731 -11.277 1.00 5.42 H new ATOM 188 N ASN A 16 8.503 -1.222 -8.126 1.00 71.42 N ATOM 189 CA ASN A 16 7.876 -1.590 -6.862 1.00 0.13 C ATOM 190 C ASN A 16 8.865 -2.316 -5.955 1.00 70.31 C ATOM 191 O ASN A 16 10.063 -2.355 -6.232 1.00 24.10 O ATOM 192 CB ASN A 16 6.653 -2.474 -7.113 1.00 31.01 C ATOM 193 CG ASN A 16 5.520 -2.181 -6.148 1.00 70.42 C ATOM 194 OD1 ASN A 16 5.266 -2.949 -5.220 1.00 61.52 O ATOM 195 ND2 ASN A 16 4.833 -1.066 -6.364 1.00 55.11 N ATOM 0 H ASN A 16 8.398 -0.240 -8.379 1.00 71.42 H new ATOM 0 HA ASN A 16 7.558 -0.675 -6.363 1.00 0.13 H new ATOM 0 HB2 ASN A 16 6.304 -2.325 -8.135 1.00 31.01 H new ATOM 0 HB3 ASN A 16 6.941 -3.522 -7.024 1.00 31.01 H new ATOM 0 HD21 ASN A 16 4.059 -0.816 -5.748 1.00 55.11 H new ATOM 0 HD22 ASN A 16 5.079 -0.459 -7.146 1.00 55.11 H new ATOM 201 N ALA A 17 8.354 -2.891 -4.871 1.00 73.35 N ATOM 202 CA ALA A 17 9.191 -3.619 -3.926 1.00 12.34 C ATOM 203 C ALA A 17 8.341 -4.384 -2.916 1.00 44.33 C ATOM 204 O ALA A 17 8.572 -5.566 -2.666 1.00 75.13 O ATOM 205 CB ALA A 17 10.132 -2.662 -3.209 1.00 14.42 C ATOM 0 H ALA A 17 7.364 -2.866 -4.626 1.00 73.35 H new ATOM 0 HA ALA A 17 9.783 -4.343 -4.486 1.00 12.34 H new ATOM 0 HB1 ALA A 17 10.751 -3.219 -2.506 1.00 14.42 H new ATOM 0 HB2 ALA A 17 10.770 -2.164 -3.939 1.00 14.42 H new ATOM 0 HB3 ALA A 17 9.550 -1.917 -2.668 1.00 14.42 H new ATOM 211 N GLY A 18 7.358 -3.700 -2.338 1.00 63.20 N ATOM 212 CA GLY A 18 6.490 -4.332 -1.362 1.00 2.24 C ATOM 213 C GLY A 18 5.810 -3.326 -0.454 1.00 73.03 C ATOM 214 O GLY A 18 6.077 -2.126 -0.512 1.00 3.44 O ATOM 0 H GLY A 18 7.148 -2.720 -2.528 1.00 63.20 H new ATOM 0 HA2 GLY A 18 5.732 -4.919 -1.881 1.00 2.24 H new ATOM 0 HA3 GLY A 18 7.073 -5.027 -0.757 1.00 2.24 H new ATOM 218 N PRO A 19 4.905 -3.817 0.406 1.00 3.52 N ATOM 219 CA PRO A 19 4.165 -2.969 1.345 1.00 12.41 C ATOM 220 C PRO A 19 5.057 -2.410 2.449 1.00 55.23 C ATOM 221 O PRO A 19 4.945 -1.241 2.818 1.00 74.21 O ATOM 222 CB PRO A 19 3.119 -3.919 1.933 1.00 71.32 C ATOM 223 CG PRO A 19 3.718 -5.276 1.790 1.00 74.01 C ATOM 224 CD PRO A 19 4.536 -5.237 0.529 1.00 2.32 C ATOM 0 HA PRO A 19 3.738 -2.094 0.854 1.00 12.41 H new ATOM 0 HB2 PRO A 19 2.914 -3.685 2.978 1.00 71.32 H new ATOM 0 HB3 PRO A 19 2.172 -3.846 1.398 1.00 71.32 H new ATOM 0 HG2 PRO A 19 4.340 -5.521 2.651 1.00 74.01 H new ATOM 0 HG3 PRO A 19 2.943 -6.040 1.729 1.00 74.01 H new ATOM 0 HD2 PRO A 19 5.416 -5.876 0.601 1.00 2.32 H new ATOM 0 HD3 PRO A 19 3.963 -5.579 -0.333 1.00 2.32 H new ATOM 232 N ALA A 20 5.942 -3.252 2.971 1.00 32.11 N ATOM 233 CA ALA A 20 6.854 -2.841 4.031 1.00 44.02 C ATOM 234 C ALA A 20 8.254 -2.587 3.482 1.00 63.11 C ATOM 235 O ALA A 20 9.242 -2.665 4.213 1.00 12.11 O ATOM 236 CB ALA A 20 6.899 -3.895 5.128 1.00 55.44 C ATOM 0 H ALA A 20 6.047 -4.223 2.677 1.00 32.11 H new ATOM 0 HA ALA A 20 6.482 -1.908 4.454 1.00 44.02 H new ATOM 0 HB1 ALA A 20 7.584 -3.574 5.913 1.00 55.44 H new ATOM 0 HB2 ALA A 20 5.902 -4.026 5.548 1.00 55.44 H new ATOM 0 HB3 ALA A 20 7.243 -4.841 4.710 1.00 55.44 H new ATOM 242 N TYR A 21 8.332 -2.284 2.191 1.00 63.10 N ATOM 243 CA TYR A 21 9.612 -2.022 1.544 1.00 42.15 C ATOM 244 C TYR A 21 9.665 -0.598 0.998 1.00 62.20 C ATOM 245 O TYR A 21 8.696 -0.105 0.420 1.00 32.33 O ATOM 246 CB TYR A 21 9.849 -3.023 0.411 1.00 4.15 C ATOM 247 CG TYR A 21 10.098 -4.434 0.893 1.00 34.44 C ATOM 248 CD1 TYR A 21 9.086 -5.171 1.498 1.00 2.33 C ATOM 249 CD2 TYR A 21 11.343 -5.031 0.745 1.00 63.52 C ATOM 250 CE1 TYR A 21 9.308 -6.460 1.941 1.00 64.42 C ATOM 251 CE2 TYR A 21 11.574 -6.321 1.183 1.00 60.00 C ATOM 252 CZ TYR A 21 10.554 -7.031 1.780 1.00 33.34 C ATOM 253 OH TYR A 21 10.780 -8.316 2.220 1.00 40.45 O ATOM 0 H TYR A 21 7.524 -2.214 1.572 1.00 63.10 H new ATOM 0 HA TYR A 21 10.398 -2.135 2.291 1.00 42.15 H new ATOM 0 HB2 TYR A 21 8.983 -3.022 -0.251 1.00 4.15 H new ATOM 0 HB3 TYR A 21 10.703 -2.694 -0.181 1.00 4.15 H new ATOM 0 HD1 TYR A 21 8.109 -4.728 1.624 1.00 2.33 H new ATOM 0 HD2 TYR A 21 12.145 -4.477 0.279 1.00 63.52 H new ATOM 0 HE1 TYR A 21 8.511 -7.018 2.411 1.00 64.42 H new ATOM 0 HE2 TYR A 21 12.548 -6.771 1.058 1.00 60.00 H new ATOM 0 HH TYR A 21 11.708 -8.568 2.030 1.00 40.45 H new ATOM 263 N CYS A 22 10.805 0.058 1.185 1.00 24.01 N ATOM 264 CA CYS A 22 10.988 1.425 0.713 1.00 40.12 C ATOM 265 C CYS A 22 12.035 1.482 -0.396 1.00 52.21 C ATOM 266 O CYS A 22 13.173 1.050 -0.213 1.00 72.45 O ATOM 267 CB CYS A 22 11.405 2.335 1.870 1.00 54.32 C ATOM 268 SG CYS A 22 10.221 2.367 3.254 1.00 13.30 S ATOM 0 H CYS A 22 11.617 -0.336 1.661 1.00 24.01 H new ATOM 0 HA CYS A 22 10.037 1.774 0.310 1.00 40.12 H new ATOM 0 HB2 CYS A 22 12.376 2.008 2.244 1.00 54.32 H new ATOM 0 HB3 CYS A 22 11.534 3.349 1.492 1.00 54.32 H new ATOM 273 N VAL A 23 11.641 2.020 -1.547 1.00 24.45 N ATOM 274 CA VAL A 23 12.545 2.135 -2.685 1.00 1.11 C ATOM 275 C VAL A 23 12.405 3.494 -3.362 1.00 5.14 C ATOM 276 O VAL A 23 11.359 3.815 -3.923 1.00 41.13 O ATOM 277 CB VAL A 23 12.284 1.028 -3.723 1.00 63.31 C ATOM 278 CG1 VAL A 23 13.218 1.181 -4.914 1.00 2.30 C ATOM 279 CG2 VAL A 23 12.439 -0.345 -3.087 1.00 64.52 C ATOM 0 H VAL A 23 10.703 2.383 -1.715 1.00 24.45 H new ATOM 0 HA VAL A 23 13.558 2.028 -2.297 1.00 1.11 H new ATOM 0 HB VAL A 23 11.259 1.124 -4.081 1.00 63.31 H new ATOM 0 HG11 VAL A 23 13.019 0.390 -5.637 1.00 2.30 H new ATOM 0 HG12 VAL A 23 13.053 2.151 -5.383 1.00 2.30 H new ATOM 0 HG13 VAL A 23 14.252 1.112 -4.577 1.00 2.30 H new ATOM 0 HG21 VAL A 23 12.251 -1.116 -3.835 1.00 64.52 H new ATOM 0 HG22 VAL A 23 13.452 -0.454 -2.700 1.00 64.52 H new ATOM 0 HG23 VAL A 23 11.725 -0.450 -2.270 1.00 64.52 H new ATOM 289 N GLY A 24 13.469 4.290 -3.304 1.00 62.13 N ATOM 290 CA GLY A 24 13.445 5.606 -3.916 1.00 21.40 C ATOM 291 C GLY A 24 14.275 5.671 -5.183 1.00 12.31 C ATOM 292 O GLY A 24 15.489 5.471 -5.149 1.00 2.30 O ATOM 0 H GLY A 24 14.347 4.047 -2.844 1.00 62.13 H new ATOM 0 HA2 GLY A 24 12.415 5.878 -4.146 1.00 21.40 H new ATOM 0 HA3 GLY A 24 13.817 6.342 -3.203 1.00 21.40 H new ATOM 296 N TYR A 25 13.619 5.951 -6.304 1.00 30.43 N ATOM 297 CA TYR A 25 14.303 6.038 -7.588 1.00 63.22 C ATOM 298 C TYR A 25 15.024 7.375 -7.732 1.00 22.32 C ATOM 299 O TYR A 25 14.394 8.417 -7.911 1.00 1.51 O ATOM 300 CB TYR A 25 13.306 5.858 -8.734 1.00 64.42 C ATOM 301 CG TYR A 25 13.837 5.014 -9.871 1.00 73.51 C ATOM 302 CD1 TYR A 25 14.258 5.599 -11.059 1.00 23.23 C ATOM 303 CD2 TYR A 25 13.915 3.631 -9.758 1.00 45.02 C ATOM 304 CE1 TYR A 25 14.743 4.832 -12.100 1.00 71.35 C ATOM 305 CE2 TYR A 25 14.400 2.856 -10.794 1.00 41.20 C ATOM 306 CZ TYR A 25 14.812 3.461 -11.963 1.00 43.11 C ATOM 307 OH TYR A 25 15.294 2.693 -12.998 1.00 24.41 O ATOM 0 H TYR A 25 12.614 6.122 -6.349 1.00 30.43 H new ATOM 0 HA TYR A 25 15.044 5.240 -7.631 1.00 63.22 H new ATOM 0 HB2 TYR A 25 12.397 5.399 -8.345 1.00 64.42 H new ATOM 0 HB3 TYR A 25 13.028 6.839 -9.120 1.00 64.42 H new ATOM 0 HD1 TYR A 25 14.205 6.672 -11.170 1.00 23.23 H new ATOM 0 HD2 TYR A 25 13.591 3.154 -8.845 1.00 45.02 H new ATOM 0 HE1 TYR A 25 15.067 5.303 -13.016 1.00 71.35 H new ATOM 0 HE2 TYR A 25 14.456 1.783 -10.689 1.00 41.20 H new ATOM 0 HH TYR A 25 15.277 1.748 -12.739 1.00 24.41 H new ATOM 317 N CYS A 26 16.350 7.336 -7.652 1.00 40.04 N ATOM 318 CA CYS A 26 17.159 8.543 -7.773 1.00 64.53 C ATOM 319 C CYS A 26 18.158 8.415 -8.920 1.00 62.20 C ATOM 320 O CYS A 26 19.149 7.693 -8.817 1.00 10.02 O ATOM 321 CB CYS A 26 17.902 8.817 -6.464 1.00 52.11 C ATOM 322 SG CYS A 26 16.809 9.087 -5.032 1.00 33.41 S ATOM 0 H CYS A 26 16.887 6.482 -7.504 1.00 40.04 H new ATOM 0 HA CYS A 26 16.492 9.378 -7.986 1.00 64.53 H new ATOM 0 HB2 CYS A 26 18.562 7.976 -6.250 1.00 52.11 H new ATOM 0 HB3 CYS A 26 18.535 9.694 -6.595 1.00 52.11 H new ATOM 327 N GLY A 27 17.889 9.122 -10.013 1.00 42.14 N ATOM 328 CA GLY A 27 18.773 9.075 -11.164 1.00 32.53 C ATOM 329 C GLY A 27 20.091 9.779 -10.912 1.00 21.04 C ATOM 330 O GLY A 27 20.619 9.742 -9.801 1.00 45.53 O ATOM 0 H GLY A 27 17.075 9.727 -10.123 1.00 42.14 H new ATOM 0 HA2 GLY A 27 18.965 8.035 -11.429 1.00 32.53 H new ATOM 0 HA3 GLY A 27 18.277 9.535 -12.018 1.00 32.53 H new ATOM 334 N ASN A 28 20.625 10.421 -11.946 1.00 35.10 N ATOM 335 CA ASN A 28 21.891 11.135 -11.832 1.00 10.12 C ATOM 336 C ASN A 28 21.657 12.613 -11.534 1.00 22.01 C ATOM 337 O ASN A 28 22.188 13.486 -12.219 1.00 53.11 O ATOM 338 CB ASN A 28 22.703 10.985 -13.120 1.00 12.21 C ATOM 339 CG ASN A 28 24.175 11.286 -12.914 1.00 31.41 C ATOM 340 OD1 ASN A 28 24.831 10.678 -12.068 1.00 3.22 O ATOM 341 ND2 ASN A 28 24.700 12.227 -13.689 1.00 5.33 N ATOM 0 H ASN A 28 20.200 10.461 -12.873 1.00 35.10 H new ATOM 0 HA ASN A 28 22.452 10.700 -11.005 1.00 10.12 H new ATOM 0 HB2 ASN A 28 22.592 9.969 -13.500 1.00 12.21 H new ATOM 0 HB3 ASN A 28 22.301 11.655 -13.880 1.00 12.21 H new ATOM 0 HD21 ASN A 28 25.686 12.472 -13.597 1.00 5.33 H new ATOM 0 HD22 ASN A 28 24.118 12.705 -14.377 1.00 5.33 H new ATOM 348 N ASN A 29 20.860 12.885 -10.506 1.00 74.10 N ATOM 349 CA ASN A 29 20.555 14.257 -10.117 1.00 2.02 C ATOM 350 C ASN A 29 21.421 14.693 -8.938 1.00 74.23 C ATOM 351 O ASN A 29 22.228 15.614 -9.055 1.00 22.44 O ATOM 352 CB ASN A 29 19.075 14.390 -9.754 1.00 31.24 C ATOM 353 CG ASN A 29 18.161 13.984 -10.894 1.00 22.12 C ATOM 354 OD1 ASN A 29 18.097 14.657 -11.922 1.00 40.24 O ATOM 355 ND2 ASN A 29 17.448 12.878 -10.715 1.00 64.34 N ATOM 0 H ASN A 29 20.414 12.173 -9.927 1.00 74.10 H new ATOM 0 HA ASN A 29 20.773 14.906 -10.965 1.00 2.02 H new ATOM 0 HB2 ASN A 29 18.861 13.772 -8.882 1.00 31.24 H new ATOM 0 HB3 ASN A 29 18.864 15.422 -9.473 1.00 31.24 H new ATOM 0 HD21 ASN A 29 16.815 12.555 -11.447 1.00 64.34 H new ATOM 0 HD22 ASN A 29 17.533 12.351 -9.846 1.00 64.34 H new ATOM 362 N GLY A 30 21.246 14.023 -7.803 1.00 13.21 N ATOM 363 CA GLY A 30 22.017 14.355 -6.620 1.00 5.04 C ATOM 364 C GLY A 30 21.745 13.410 -5.466 1.00 65.11 C ATOM 365 O GLY A 30 21.223 12.313 -5.663 1.00 35.12 O ATOM 0 H GLY A 30 20.584 13.256 -7.682 1.00 13.21 H new ATOM 0 HA2 GLY A 30 23.079 14.330 -6.864 1.00 5.04 H new ATOM 0 HA3 GLY A 30 21.785 15.375 -6.313 1.00 5.04 H new ATOM 369 N VAL A 31 22.103 13.835 -4.258 1.00 74.32 N ATOM 370 CA VAL A 31 21.895 13.018 -3.068 1.00 54.13 C ATOM 371 C VAL A 31 20.567 13.352 -2.398 1.00 75.21 C ATOM 372 O VAL A 31 19.860 12.465 -1.919 1.00 62.52 O ATOM 373 CB VAL A 31 23.034 13.210 -2.050 1.00 13.34 C ATOM 374 CG1 VAL A 31 22.862 12.264 -0.871 1.00 73.02 C ATOM 375 CG2 VAL A 31 24.385 13.004 -2.717 1.00 21.21 C ATOM 0 H VAL A 31 22.538 14.740 -4.078 1.00 74.32 H new ATOM 0 HA VAL A 31 21.882 11.978 -3.395 1.00 54.13 H new ATOM 0 HB VAL A 31 22.993 14.232 -1.674 1.00 13.34 H new ATOM 0 HG11 VAL A 31 23.676 12.414 -0.162 1.00 73.02 H new ATOM 0 HG12 VAL A 31 21.911 12.465 -0.379 1.00 73.02 H new ATOM 0 HG13 VAL A 31 22.876 11.234 -1.226 1.00 73.02 H new ATOM 0 HG21 VAL A 31 25.178 13.144 -1.983 1.00 21.21 H new ATOM 0 HG22 VAL A 31 24.440 11.994 -3.123 1.00 21.21 H new ATOM 0 HG23 VAL A 31 24.506 13.727 -3.524 1.00 21.21 H new ATOM 385 N VAL A 32 20.232 14.638 -2.368 1.00 32.11 N ATOM 386 CA VAL A 32 18.987 15.090 -1.758 1.00 21.22 C ATOM 387 C VAL A 32 17.789 14.349 -2.340 1.00 32.50 C ATOM 388 O VAL A 32 16.961 13.808 -1.605 1.00 41.42 O ATOM 389 CB VAL A 32 18.784 16.604 -1.952 1.00 40.24 C ATOM 390 CG1 VAL A 32 17.469 17.051 -1.333 1.00 33.35 C ATOM 391 CG2 VAL A 32 19.952 17.378 -1.360 1.00 40.31 C ATOM 0 H VAL A 32 20.806 15.385 -2.759 1.00 32.11 H new ATOM 0 HA VAL A 32 19.061 14.875 -0.692 1.00 21.22 H new ATOM 0 HB VAL A 32 18.744 16.813 -3.021 1.00 40.24 H new ATOM 0 HG11 VAL A 32 17.344 18.124 -1.480 1.00 33.35 H new ATOM 0 HG12 VAL A 32 16.644 16.520 -1.809 1.00 33.35 H new ATOM 0 HG13 VAL A 32 17.475 16.830 -0.266 1.00 33.35 H new ATOM 0 HG21 VAL A 32 19.792 18.446 -1.506 1.00 40.31 H new ATOM 0 HG22 VAL A 32 20.027 17.165 -0.294 1.00 40.31 H new ATOM 0 HG23 VAL A 32 20.875 17.078 -1.855 1.00 40.31 H new ATOM 401 N THR A 33 17.701 14.326 -3.666 1.00 64.44 N ATOM 402 CA THR A 33 16.604 13.651 -4.348 1.00 42.25 C ATOM 403 C THR A 33 16.519 12.186 -3.937 1.00 60.24 C ATOM 404 O THR A 33 15.440 11.680 -3.627 1.00 4.13 O ATOM 405 CB THR A 33 16.758 13.735 -5.879 1.00 13.21 C ATOM 406 OG1 THR A 33 17.702 14.756 -6.221 1.00 72.22 O ATOM 407 CG2 THR A 33 15.421 14.031 -6.541 1.00 53.24 C ATOM 0 H THR A 33 18.377 14.767 -4.289 1.00 64.44 H new ATOM 0 HA THR A 33 15.687 14.162 -4.054 1.00 42.25 H new ATOM 0 HB THR A 33 17.119 12.772 -6.240 1.00 13.21 H new ATOM 0 HG1 THR A 33 17.796 14.802 -7.195 1.00 72.22 H new ATOM 0 HG21 THR A 33 15.554 14.086 -7.621 1.00 53.24 H new ATOM 0 HG22 THR A 33 14.713 13.237 -6.302 1.00 53.24 H new ATOM 0 HG23 THR A 33 15.036 14.983 -6.174 1.00 53.24 H new ATOM 415 N ARG A 34 17.663 11.509 -3.937 1.00 74.30 N ATOM 416 CA ARG A 34 17.717 10.100 -3.564 1.00 55.32 C ATOM 417 C ARG A 34 17.042 9.869 -2.215 1.00 71.23 C ATOM 418 O ARG A 34 16.491 8.799 -1.961 1.00 60.54 O ATOM 419 CB ARG A 34 19.168 9.620 -3.509 1.00 41.45 C ATOM 420 CG ARG A 34 19.328 8.230 -2.916 1.00 50.14 C ATOM 421 CD ARG A 34 19.715 8.292 -1.447 1.00 44.43 C ATOM 422 NE ARG A 34 20.625 7.212 -1.075 1.00 3.41 N ATOM 423 CZ ARG A 34 21.078 7.026 0.160 1.00 61.11 C ATOM 424 NH1 ARG A 34 21.904 6.020 0.420 1.00 14.12 N ATOM 425 NH2 ARG A 34 20.707 7.843 1.136 1.00 21.31 N ATOM 0 H ARG A 34 18.564 11.913 -4.191 1.00 74.30 H new ATOM 0 HA ARG A 34 17.181 9.529 -4.322 1.00 55.32 H new ATOM 0 HB2 ARG A 34 19.582 9.625 -4.517 1.00 41.45 H new ATOM 0 HB3 ARG A 34 19.753 10.326 -2.920 1.00 41.45 H new ATOM 0 HG2 ARG A 34 18.395 7.677 -3.024 1.00 50.14 H new ATOM 0 HG3 ARG A 34 20.089 7.682 -3.471 1.00 50.14 H new ATOM 0 HD2 ARG A 34 20.186 9.252 -1.236 1.00 44.43 H new ATOM 0 HD3 ARG A 34 18.816 8.237 -0.833 1.00 44.43 H new ATOM 0 HE ARG A 34 20.929 6.565 -1.803 1.00 3.41 H new ATOM 0 HH11 ARG A 34 22.191 5.389 -0.329 1.00 14.12 H new ATOM 0 HH12 ARG A 34 22.252 5.878 1.368 1.00 14.12 H new ATOM 0 HH21 ARG A 34 20.072 8.617 0.940 1.00 21.31 H new ATOM 0 HH22 ARG A 34 21.056 7.698 2.083 1.00 21.31 H new ATOM 438 N ASN A 35 17.090 10.880 -1.354 1.00 22.10 N ATOM 439 CA ASN A 35 16.485 10.786 -0.031 1.00 13.25 C ATOM 440 C ASN A 35 14.991 11.090 -0.093 1.00 31.30 C ATOM 441 O ASN A 35 14.185 10.427 0.559 1.00 74.44 O ATOM 442 CB ASN A 35 17.173 11.751 0.937 1.00 14.14 C ATOM 443 CG ASN A 35 18.606 11.351 1.231 1.00 14.43 C ATOM 444 OD1 ASN A 35 18.863 10.279 1.779 1.00 11.54 O ATOM 445 ND2 ASN A 35 19.547 12.214 0.867 1.00 11.42 N ATOM 0 H ASN A 35 17.542 11.774 -1.549 1.00 22.10 H new ATOM 0 HA ASN A 35 16.616 9.766 0.329 1.00 13.25 H new ATOM 0 HB2 ASN A 35 17.158 12.756 0.515 1.00 14.14 H new ATOM 0 HB3 ASN A 35 16.610 11.788 1.870 1.00 14.14 H new ATOM 0 HD21 ASN A 35 20.529 12.000 1.039 1.00 11.42 H new ATOM 0 HD22 ASN A 35 19.288 13.091 0.415 1.00 11.42 H new ATOM 452 N ALA A 36 14.630 12.096 -0.882 1.00 53.21 N ATOM 453 CA ALA A 36 13.233 12.486 -1.032 1.00 42.12 C ATOM 454 C ALA A 36 12.382 11.311 -1.502 1.00 25.12 C ATOM 455 O ALA A 36 11.324 11.036 -0.940 1.00 35.54 O ATOM 456 CB ALA A 36 13.112 13.650 -2.005 1.00 32.04 C ATOM 0 H ALA A 36 15.285 12.656 -1.427 1.00 53.21 H new ATOM 0 HA ALA A 36 12.863 12.801 -0.057 1.00 42.12 H new ATOM 0 HB1 ALA A 36 12.064 13.931 -2.108 1.00 32.04 H new ATOM 0 HB2 ALA A 36 13.680 14.500 -1.628 1.00 32.04 H new ATOM 0 HB3 ALA A 36 13.505 13.354 -2.977 1.00 32.04 H new ATOM 462 N ASN A 37 12.853 10.622 -2.536 1.00 60.23 N ATOM 463 CA ASN A 37 12.134 9.476 -3.082 1.00 40.53 C ATOM 464 C ASN A 37 11.963 8.388 -2.027 1.00 11.10 C ATOM 465 O ASN A 37 10.843 7.987 -1.710 1.00 44.12 O ATOM 466 CB ASN A 37 12.876 8.913 -4.296 1.00 43.40 C ATOM 467 CG ASN A 37 12.808 9.839 -5.496 1.00 24.44 C ATOM 468 OD1 ASN A 37 13.319 10.958 -5.460 1.00 2.23 O ATOM 469 ND2 ASN A 37 12.175 9.374 -6.566 1.00 62.42 N ATOM 0 H ASN A 37 13.729 10.837 -3.013 1.00 60.23 H new ATOM 0 HA ASN A 37 11.146 9.814 -3.393 1.00 40.53 H new ATOM 0 HB2 ASN A 37 13.919 8.740 -4.033 1.00 43.40 H new ATOM 0 HB3 ASN A 37 12.450 7.946 -4.562 1.00 43.40 H new ATOM 0 HD21 ASN A 37 12.097 9.951 -7.403 1.00 62.42 H new ATOM 0 HD22 ASN A 37 11.766 8.440 -6.551 1.00 62.42 H new ATOM 476 N ALA A 38 13.081 7.915 -1.486 1.00 52.00 N ATOM 477 CA ALA A 38 13.055 6.875 -0.465 1.00 12.54 C ATOM 478 C ALA A 38 12.233 7.313 0.743 1.00 74.20 C ATOM 479 O ALA A 38 11.704 6.481 1.480 1.00 42.43 O ATOM 480 CB ALA A 38 14.471 6.518 -0.040 1.00 22.44 C ATOM 0 H ALA A 38 14.016 8.236 -1.738 1.00 52.00 H new ATOM 0 HA ALA A 38 12.582 5.991 -0.893 1.00 12.54 H new ATOM 0 HB1 ALA A 38 14.437 5.740 0.723 1.00 22.44 H new ATOM 0 HB2 ALA A 38 15.029 6.155 -0.903 1.00 22.44 H new ATOM 0 HB3 ALA A 38 14.963 7.402 0.365 1.00 22.44 H new ATOM 486 N ASN A 39 12.130 8.623 0.940 1.00 51.21 N ATOM 487 CA ASN A 39 11.373 9.171 2.060 1.00 73.24 C ATOM 488 C ASN A 39 9.874 8.976 1.850 1.00 21.32 C ATOM 489 O ASN A 39 9.123 8.778 2.806 1.00 64.34 O ATOM 490 CB ASN A 39 11.685 10.658 2.235 1.00 42.32 C ATOM 491 CG ASN A 39 12.839 10.898 3.189 1.00 1.21 C ATOM 492 OD1 ASN A 39 13.408 9.957 3.742 1.00 31.21 O ATOM 493 ND2 ASN A 39 13.190 12.164 3.387 1.00 72.32 N ATOM 0 H ASN A 39 12.561 9.325 0.339 1.00 51.21 H new ATOM 0 HA ASN A 39 11.669 8.636 2.962 1.00 73.24 H new ATOM 0 HB2 ASN A 39 11.923 11.093 1.264 1.00 42.32 H new ATOM 0 HB3 ASN A 39 10.798 11.171 2.606 1.00 42.32 H new ATOM 0 HD21 ASN A 39 13.959 12.387 4.019 1.00 72.32 H new ATOM 0 HD22 ASN A 39 12.690 12.913 2.907 1.00 72.32 H new ATOM 500 N VAL A 40 9.445 9.032 0.593 1.00 4.43 N ATOM 501 CA VAL A 40 8.037 8.860 0.257 1.00 1.33 C ATOM 502 C VAL A 40 7.636 7.390 0.305 1.00 4.23 C ATOM 503 O VAL A 40 6.489 7.058 0.602 1.00 40.42 O ATOM 504 CB VAL A 40 7.721 9.422 -1.142 1.00 21.23 C ATOM 505 CG1 VAL A 40 6.255 9.206 -1.485 1.00 62.23 C ATOM 506 CG2 VAL A 40 8.083 10.897 -1.217 1.00 42.33 C ATOM 0 H VAL A 40 10.053 9.195 -0.210 1.00 4.43 H new ATOM 0 HA VAL A 40 7.464 9.414 1.001 1.00 1.33 H new ATOM 0 HB VAL A 40 8.324 8.886 -1.875 1.00 21.23 H new ATOM 0 HG11 VAL A 40 6.050 9.609 -2.477 1.00 62.23 H new ATOM 0 HG12 VAL A 40 6.032 8.139 -1.474 1.00 62.23 H new ATOM 0 HG13 VAL A 40 5.631 9.715 -0.750 1.00 62.23 H new ATOM 0 HG21 VAL A 40 7.853 11.278 -2.212 1.00 42.33 H new ATOM 0 HG22 VAL A 40 7.508 11.451 -0.475 1.00 42.33 H new ATOM 0 HG23 VAL A 40 9.147 11.021 -1.018 1.00 42.33 H new ATOM 516 N ALA A 41 8.590 6.513 0.012 1.00 24.40 N ATOM 517 CA ALA A 41 8.338 5.077 0.024 1.00 12.12 C ATOM 518 C ALA A 41 8.481 4.506 1.431 1.00 0.40 C ATOM 519 O ALA A 41 7.589 3.818 1.927 1.00 60.42 O ATOM 520 CB ALA A 41 9.282 4.367 -0.934 1.00 63.12 C ATOM 0 H ALA A 41 9.545 6.772 -0.237 1.00 24.40 H new ATOM 0 HA ALA A 41 7.312 4.911 -0.305 1.00 12.12 H new ATOM 0 HB1 ALA A 41 9.082 3.296 -0.914 1.00 63.12 H new ATOM 0 HB2 ALA A 41 9.128 4.746 -1.944 1.00 63.12 H new ATOM 0 HB3 ALA A 41 10.313 4.549 -0.631 1.00 63.12 H new ATOM 526 N LYS A 42 9.609 4.796 2.070 1.00 3.40 N ATOM 527 CA LYS A 42 9.870 4.313 3.421 1.00 62.13 C ATOM 528 C LYS A 42 8.718 4.665 4.357 1.00 44.14 C ATOM 529 O LYS A 42 8.430 3.935 5.306 1.00 51.33 O ATOM 530 CB LYS A 42 11.175 4.908 3.954 1.00 22.03 C ATOM 531 CG LYS A 42 11.063 6.373 4.340 1.00 32.21 C ATOM 532 CD LYS A 42 10.745 6.538 5.817 1.00 72.33 C ATOM 533 CE LYS A 42 11.609 7.614 6.456 1.00 30.32 C ATOM 534 NZ LYS A 42 10.941 8.944 6.439 1.00 11.51 N ATOM 0 H LYS A 42 10.358 5.364 1.674 1.00 3.40 H new ATOM 0 HA LYS A 42 9.963 3.228 3.380 1.00 62.13 H new ATOM 0 HB2 LYS A 42 11.497 4.335 4.824 1.00 22.03 H new ATOM 0 HB3 LYS A 42 11.950 4.799 3.196 1.00 22.03 H new ATOM 0 HG2 LYS A 42 11.998 6.884 4.109 1.00 32.21 H new ATOM 0 HG3 LYS A 42 10.284 6.849 3.744 1.00 32.21 H new ATOM 0 HD2 LYS A 42 9.693 6.796 5.937 1.00 72.33 H new ATOM 0 HD3 LYS A 42 10.902 5.590 6.332 1.00 72.33 H new ATOM 0 HE2 LYS A 42 11.835 7.334 7.485 1.00 30.32 H new ATOM 0 HE3 LYS A 42 12.560 7.678 5.927 1.00 30.32 H new ATOM 0 HZ1 LYS A 42 11.471 9.591 5.821 1.00 11.51 H new ATOM 0 HZ2 LYS A 42 9.970 8.840 6.080 1.00 11.51 H new ATOM 0 HZ3 LYS A 42 10.914 9.331 7.404 1.00 11.51 H new ATOM 547 N THR A 43 8.061 5.788 4.083 1.00 63.03 N ATOM 548 CA THR A 43 6.941 6.237 4.900 1.00 71.53 C ATOM 549 C THR A 43 5.634 5.601 4.438 1.00 44.54 C ATOM 550 O THR A 43 4.763 5.291 5.249 1.00 12.51 O ATOM 551 CB THR A 43 6.795 7.769 4.861 1.00 43.53 C ATOM 552 OG1 THR A 43 8.001 8.388 5.323 1.00 44.05 O ATOM 553 CG2 THR A 43 5.625 8.224 5.720 1.00 41.02 C ATOM 0 H THR A 43 8.286 6.403 3.301 1.00 63.03 H new ATOM 0 HA THR A 43 7.152 5.926 5.923 1.00 71.53 H new ATOM 0 HB THR A 43 6.605 8.067 3.830 1.00 43.53 H new ATOM 0 HG1 THR A 43 8.567 8.615 4.556 1.00 44.05 H new ATOM 0 HG21 THR A 43 5.542 9.310 5.676 1.00 41.02 H new ATOM 0 HG22 THR A 43 4.704 7.775 5.348 1.00 41.02 H new ATOM 0 HG23 THR A 43 5.789 7.914 6.752 1.00 41.02 H new ATOM 561 N ALA A 44 5.506 5.410 3.129 1.00 75.22 N ATOM 562 CA ALA A 44 4.306 4.809 2.559 1.00 31.22 C ATOM 563 C ALA A 44 4.188 3.340 2.952 1.00 64.01 C ATOM 564 O ALA A 44 3.690 3.014 4.030 1.00 71.21 O ATOM 565 CB ALA A 44 4.311 4.953 1.045 1.00 43.44 C ATOM 0 H ALA A 44 6.218 5.663 2.444 1.00 75.22 H new ATOM 0 HA ALA A 44 3.440 5.336 2.960 1.00 31.22 H new ATOM 0 HB1 ALA A 44 3.409 4.500 0.633 1.00 43.44 H new ATOM 0 HB2 ALA A 44 4.339 6.010 0.780 1.00 43.44 H new ATOM 0 HB3 ALA A 44 5.188 4.453 0.635 1.00 43.44 H new TER 571 ALA A 44