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 Set 1.1: A 6 SER OG : rot -65:sc= 0.369 USER MOD Set 1.2: A 29 ASN : amide:sc= -0.207 K(o=0.16,f=-4.3!) USER MOD Single : A 1 TRP N :NH3+ 170:sc= 0.129 (180deg=0.113) 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= 0.16 X(o=0.16,f=-0.23) 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= -1.1 X(o=-1.1,f=-1.5) 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= -0.141 K(o=-0.14,f=-1.4!) USER MOD Single : A 33 THR OG1 : rot 82:sc= 0.139 USER MOD Single : A 35 ASN : amide:sc= -0.695 K(o=-0.69,f=-0.075) USER MOD Single : A 37 ASN : amide:sc= -0.782 K(o=-0.78,f=0.42) USER MOD Single : A 39 ASN : amide:sc= -0.101 K(o=-0.1,f=-1.9!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -103:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.593 -0.163 -0.225 1.00 42.30 N ATOM 2 CA TRP A 1 2.422 -0.005 -1.415 1.00 3.14 C ATOM 3 C TRP A 1 3.381 1.170 -1.258 1.00 24.13 C ATOM 4 O TRP A 1 2.956 2.313 -1.097 1.00 45.21 O ATOM 5 CB TRP A 1 1.544 0.199 -2.650 1.00 51.31 C ATOM 6 CG TRP A 1 0.901 -1.064 -3.137 1.00 40.01 C ATOM 7 CD1 TRP A 1 0.039 -1.865 -2.444 1.00 23.12 C ATOM 8 CD2 TRP A 1 1.071 -1.671 -4.422 1.00 74.45 C ATOM 9 NE1 TRP A 1 -0.337 -2.934 -3.221 1.00 30.12 N ATOM 10 CE2 TRP A 1 0.281 -2.838 -4.439 1.00 42.03 C ATOM 11 CE3 TRP A 1 1.811 -1.343 -5.561 1.00 54.43 C ATOM 12 CZ2 TRP A 1 0.214 -3.675 -5.550 1.00 53.31 C ATOM 13 CZ3 TRP A 1 1.743 -2.174 -6.663 1.00 32.22 C ATOM 14 CH2 TRP A 1 0.949 -3.329 -6.651 1.00 54.43 C ATOM 0 H1 TRP A 1 0.839 -0.853 -0.416 1.00 42.30 H new ATOM 0 H2 TRP A 1 2.180 -0.501 0.564 1.00 42.30 H new ATOM 0 H3 TRP A 1 1.169 0.753 0.027 1.00 42.30 H new ATOM 0 HA TRP A 1 3.009 -0.915 -1.542 1.00 3.14 H new ATOM 0 HB2 TRP A 1 0.767 0.928 -2.418 1.00 51.31 H new ATOM 0 HB3 TRP A 1 2.149 0.622 -3.451 1.00 51.31 H new ATOM 0 HD1 TRP A 1 -0.298 -1.685 -1.434 1.00 23.12 H new ATOM 0 HE1 TRP A 1 -0.973 -3.679 -2.937 1.00 30.12 H new ATOM 0 HE3 TRP A 1 2.426 -0.455 -5.580 1.00 54.43 H new ATOM 0 HZ2 TRP A 1 -0.397 -4.566 -5.543 1.00 53.31 H new ATOM 0 HZ3 TRP A 1 2.311 -1.929 -7.548 1.00 32.22 H new ATOM 0 HH2 TRP A 1 0.917 -3.958 -7.528 1.00 54.43 H new ATOM 25 N GLY A 2 4.678 0.880 -1.306 1.00 3.44 N ATOM 26 CA GLY A 2 5.677 1.924 -1.167 1.00 40.13 C ATOM 27 C GLY A 2 6.717 1.881 -2.269 1.00 41.22 C ATOM 28 O GLY A 2 7.731 1.192 -2.150 1.00 12.30 O ATOM 0 H GLY A 2 5.054 -0.059 -1.439 1.00 3.44 H new ATOM 0 HA2 GLY A 2 5.185 2.897 -1.174 1.00 40.13 H new ATOM 0 HA3 GLY A 2 6.171 1.823 -0.201 1.00 40.13 H new ATOM 32 N CYS A 3 6.466 2.618 -3.346 1.00 62.44 N ATOM 33 CA CYS A 3 7.387 2.660 -4.476 1.00 20.12 C ATOM 34 C CYS A 3 7.336 4.019 -5.168 1.00 63.34 C ATOM 35 O CYS A 3 6.313 4.400 -5.737 1.00 1.20 O ATOM 36 CB CYS A 3 7.051 1.552 -5.476 1.00 41.34 C ATOM 37 SG CYS A 3 8.343 0.278 -5.636 1.00 72.22 S ATOM 0 H CYS A 3 5.632 3.194 -3.460 1.00 62.44 H new ATOM 0 HA CYS A 3 8.397 2.503 -4.097 1.00 20.12 H new ATOM 0 HB2 CYS A 3 6.120 1.074 -5.173 1.00 41.34 H new ATOM 0 HB3 CYS A 3 6.875 2.001 -6.454 1.00 41.34 H new ATOM 42 N VAL A 4 8.448 4.745 -5.117 1.00 4.14 N ATOM 43 CA VAL A 4 8.532 6.061 -5.740 1.00 20.44 C ATOM 44 C VAL A 4 9.620 6.095 -6.807 1.00 2.12 C ATOM 45 O VAL A 4 10.620 5.383 -6.713 1.00 24.05 O ATOM 46 CB VAL A 4 8.816 7.158 -4.697 1.00 53.41 C ATOM 47 CG1 VAL A 4 10.199 6.975 -4.091 1.00 52.24 C ATOM 48 CG2 VAL A 4 8.678 8.537 -5.325 1.00 11.10 C ATOM 0 H VAL A 4 9.304 4.444 -4.651 1.00 4.14 H new ATOM 0 HA VAL A 4 7.565 6.254 -6.205 1.00 20.44 H new ATOM 0 HB VAL A 4 8.082 7.073 -3.896 1.00 53.41 H new ATOM 0 HG11 VAL A 4 10.381 7.760 -3.357 1.00 52.24 H new ATOM 0 HG12 VAL A 4 10.257 6.002 -3.604 1.00 52.24 H new ATOM 0 HG13 VAL A 4 10.951 7.033 -4.878 1.00 52.24 H new ATOM 0 HG21 VAL A 4 8.882 9.301 -4.574 1.00 11.10 H new ATOM 0 HG22 VAL A 4 9.389 8.636 -6.146 1.00 11.10 H new ATOM 0 HG23 VAL A 4 7.664 8.664 -5.705 1.00 11.10 H new ATOM 58 N CYS A 5 9.419 6.928 -7.822 1.00 42.32 N ATOM 59 CA CYS A 5 10.383 7.057 -8.909 1.00 32.03 C ATOM 60 C CYS A 5 10.528 8.514 -9.337 1.00 50.42 C ATOM 61 O CYS A 5 9.564 9.279 -9.309 1.00 41.40 O ATOM 62 CB CYS A 5 9.953 6.203 -10.103 1.00 40.12 C ATOM 63 SG CYS A 5 9.586 4.469 -9.684 1.00 20.22 S ATOM 0 H CYS A 5 8.597 7.524 -7.915 1.00 42.32 H new ATOM 0 HA CYS A 5 11.350 6.705 -8.548 1.00 32.03 H new ATOM 0 HB2 CYS A 5 9.069 6.651 -10.557 1.00 40.12 H new ATOM 0 HB3 CYS A 5 10.742 6.225 -10.854 1.00 40.12 H new ATOM 68 N SER A 6 11.739 8.891 -9.734 1.00 25.12 N ATOM 69 CA SER A 6 12.012 10.257 -10.165 1.00 24.11 C ATOM 70 C SER A 6 11.690 10.434 -11.646 1.00 31.14 C ATOM 71 O SER A 6 12.528 10.883 -12.426 1.00 3.43 O ATOM 72 CB SER A 6 13.477 10.613 -9.904 1.00 42.42 C ATOM 73 OG SER A 6 13.776 11.918 -10.371 1.00 75.42 O ATOM 0 H SER A 6 12.547 8.269 -9.766 1.00 25.12 H new ATOM 0 HA SER A 6 11.374 10.928 -9.590 1.00 24.11 H new ATOM 0 HB2 SER A 6 13.685 10.549 -8.836 1.00 42.42 H new ATOM 0 HB3 SER A 6 14.124 9.889 -10.399 1.00 42.42 H new ATOM 0 HG SER A 6 13.690 11.944 -11.347 1.00 75.42 H new ATOM 79 N GLY A 7 10.467 10.076 -12.025 1.00 51.25 N ATOM 80 CA GLY A 7 10.054 10.202 -13.411 1.00 12.31 C ATOM 81 C GLY A 7 8.555 10.056 -13.585 1.00 22.42 C ATOM 82 O GLY A 7 7.790 10.943 -13.207 1.00 71.23 O ATOM 0 H GLY A 7 9.755 9.701 -11.398 1.00 51.25 H new ATOM 0 HA2 GLY A 7 10.368 11.173 -13.794 1.00 12.31 H new ATOM 0 HA3 GLY A 7 10.561 9.445 -14.008 1.00 12.31 H new ATOM 86 N SER A 8 8.135 8.933 -14.159 1.00 53.34 N ATOM 87 CA SER A 8 6.718 8.676 -14.388 1.00 34.12 C ATOM 88 C SER A 8 6.204 7.591 -13.446 1.00 71.13 C ATOM 89 O SER A 8 6.968 7.005 -12.678 1.00 11.51 O ATOM 90 CB SER A 8 6.481 8.260 -15.841 1.00 31.01 C ATOM 91 OG SER A 8 5.659 9.199 -16.513 1.00 31.33 O ATOM 0 H SER A 8 8.755 8.187 -14.474 1.00 53.34 H new ATOM 0 HA SER A 8 6.170 9.597 -14.188 1.00 34.12 H new ATOM 0 HB2 SER A 8 7.437 8.173 -16.358 1.00 31.01 H new ATOM 0 HB3 SER A 8 6.013 7.276 -15.869 1.00 31.01 H new ATOM 0 HG SER A 8 5.524 8.911 -17.440 1.00 31.33 H new ATOM 97 N THR A 9 4.902 7.327 -13.511 1.00 45.04 N ATOM 98 CA THR A 9 4.285 6.314 -12.665 1.00 53.11 C ATOM 99 C THR A 9 4.543 4.913 -13.207 1.00 74.12 C ATOM 100 O THR A 9 4.598 3.945 -12.450 1.00 33.43 O ATOM 101 CB THR A 9 2.765 6.534 -12.544 1.00 71.33 C ATOM 102 OG1 THR A 9 2.489 7.913 -12.277 1.00 50.34 O ATOM 103 CG2 THR A 9 2.180 5.671 -11.437 1.00 32.25 C ATOM 0 H THR A 9 4.255 7.801 -14.141 1.00 45.04 H new ATOM 0 HA THR A 9 4.738 6.407 -11.678 1.00 53.11 H new ATOM 0 HB THR A 9 2.303 6.248 -13.489 1.00 71.33 H new ATOM 0 HG1 THR A 9 1.521 8.044 -12.203 1.00 50.34 H new ATOM 0 HG21 THR A 9 1.106 5.843 -11.370 1.00 32.25 H new ATOM 0 HG22 THR A 9 2.366 4.620 -11.658 1.00 32.25 H new ATOM 0 HG23 THR A 9 2.649 5.930 -10.488 1.00 32.25 H new ATOM 111 N ALA A 10 4.701 4.812 -14.523 1.00 12.21 N ATOM 112 CA ALA A 10 4.956 3.529 -15.166 1.00 11.13 C ATOM 113 C ALA A 10 6.305 2.961 -14.740 1.00 64.43 C ATOM 114 O ALA A 10 6.468 1.747 -14.617 1.00 30.41 O ATOM 115 CB ALA A 10 4.896 3.676 -16.679 1.00 21.21 C ATOM 0 H ALA A 10 4.657 5.604 -15.165 1.00 12.21 H new ATOM 0 HA ALA A 10 4.181 2.831 -14.849 1.00 11.13 H new ATOM 0 HB1 ALA A 10 5.088 2.710 -17.146 1.00 21.21 H new ATOM 0 HB2 ALA A 10 3.907 4.030 -16.971 1.00 21.21 H new ATOM 0 HB3 ALA A 10 5.649 4.393 -17.005 1.00 21.21 H new ATOM 121 N VAL A 11 7.272 3.846 -14.518 1.00 33.12 N ATOM 122 CA VAL A 11 8.608 3.432 -14.106 1.00 13.12 C ATOM 123 C VAL A 11 8.675 3.215 -12.598 1.00 43.33 C ATOM 124 O VAL A 11 9.442 2.383 -12.114 1.00 74.14 O ATOM 125 CB VAL A 11 9.668 4.473 -14.512 1.00 31.03 C ATOM 126 CG1 VAL A 11 9.353 5.826 -13.892 1.00 73.03 C ATOM 127 CG2 VAL A 11 11.057 4.003 -14.108 1.00 2.11 C ATOM 0 H VAL A 11 7.155 4.854 -14.617 1.00 33.12 H new ATOM 0 HA VAL A 11 8.820 2.492 -14.615 1.00 13.12 H new ATOM 0 HB VAL A 11 9.647 4.584 -15.596 1.00 31.03 H new ATOM 0 HG11 VAL A 11 10.113 6.549 -14.190 1.00 73.03 H new ATOM 0 HG12 VAL A 11 8.376 6.165 -14.235 1.00 73.03 H new ATOM 0 HG13 VAL A 11 9.345 5.735 -12.806 1.00 73.03 H new ATOM 0 HG21 VAL A 11 11.794 4.750 -14.402 1.00 2.11 H new ATOM 0 HG22 VAL A 11 11.094 3.863 -13.028 1.00 2.11 H new ATOM 0 HG23 VAL A 11 11.280 3.058 -14.604 1.00 2.11 H new ATOM 137 N ALA A 12 7.867 3.970 -11.861 1.00 24.04 N ATOM 138 CA ALA A 12 7.833 3.859 -10.408 1.00 25.23 C ATOM 139 C ALA A 12 7.397 2.464 -9.974 1.00 31.50 C ATOM 140 O ALA A 12 8.028 1.843 -9.120 1.00 3.02 O ATOM 141 CB ALA A 12 6.905 4.911 -9.819 1.00 42.14 C ATOM 0 H ALA A 12 7.227 4.665 -12.246 1.00 24.04 H new ATOM 0 HA ALA A 12 8.842 4.029 -10.032 1.00 25.23 H new ATOM 0 HB1 ALA A 12 6.890 4.816 -8.733 1.00 42.14 H new ATOM 0 HB2 ALA A 12 7.262 5.904 -10.091 1.00 42.14 H new ATOM 0 HB3 ALA A 12 5.898 4.768 -10.210 1.00 42.14 H new ATOM 146 N ASN A 13 6.312 1.976 -10.568 1.00 44.52 N ATOM 147 CA ASN A 13 5.791 0.654 -10.242 1.00 14.33 C ATOM 148 C ASN A 13 6.618 -0.438 -10.913 1.00 53.10 C ATOM 149 O ASN A 13 6.681 -1.568 -10.430 1.00 72.41 O ATOM 150 CB ASN A 13 4.327 0.540 -10.674 1.00 23.44 C ATOM 151 CG ASN A 13 4.184 0.201 -12.145 1.00 34.22 C ATOM 152 OD1 ASN A 13 4.044 -0.965 -12.514 1.00 22.42 O ATOM 153 ND2 ASN A 13 4.217 1.222 -12.993 1.00 24.10 N ATOM 0 H ASN A 13 5.777 2.477 -11.278 1.00 44.52 H new ATOM 0 HA ASN A 13 5.856 0.521 -9.162 1.00 14.33 H new ATOM 0 HB2 ASN A 13 3.833 -0.227 -10.077 1.00 23.44 H new ATOM 0 HB3 ASN A 13 3.816 1.481 -10.469 1.00 23.44 H new ATOM 0 HD21 ASN A 13 4.124 1.056 -13.995 1.00 24.10 H new ATOM 0 HD22 ASN A 13 4.335 2.173 -12.642 1.00 24.10 H new ATOM 160 N SER A 14 7.251 -0.091 -12.029 1.00 60.31 N ATOM 161 CA SER A 14 8.072 -1.043 -12.769 1.00 50.40 C ATOM 162 C SER A 14 9.100 -1.700 -11.854 1.00 3.15 C ATOM 163 O SER A 14 9.495 -2.847 -12.066 1.00 75.11 O ATOM 164 CB SER A 14 8.780 -0.342 -13.930 1.00 61.23 C ATOM 165 OG SER A 14 9.818 -1.151 -14.457 1.00 51.20 O ATOM 0 H SER A 14 7.211 0.841 -12.441 1.00 60.31 H new ATOM 0 HA SER A 14 7.417 -1.819 -13.166 1.00 50.40 H new ATOM 0 HB2 SER A 14 8.059 -0.113 -14.715 1.00 61.23 H new ATOM 0 HB3 SER A 14 9.192 0.608 -13.589 1.00 61.23 H new ATOM 0 HG SER A 14 10.254 -0.682 -15.199 1.00 51.20 H new ATOM 171 N HIS A 15 9.531 -0.964 -10.834 1.00 23.34 N ATOM 172 CA HIS A 15 10.514 -1.475 -9.884 1.00 53.11 C ATOM 173 C HIS A 15 9.831 -1.994 -8.622 1.00 60.13 C ATOM 174 O HIS A 15 9.922 -3.177 -8.298 1.00 74.45 O ATOM 175 CB HIS A 15 11.519 -0.382 -9.521 1.00 2.31 C ATOM 176 CG HIS A 15 12.887 -0.906 -9.210 1.00 4.30 C ATOM 177 ND1 HIS A 15 13.962 -0.755 -10.061 1.00 22.15 N ATOM 178 CD2 HIS A 15 13.353 -1.581 -8.133 1.00 43.42 C ATOM 179 CE1 HIS A 15 15.030 -1.316 -9.521 1.00 74.22 C ATOM 180 NE2 HIS A 15 14.687 -1.824 -8.351 1.00 60.10 N ATOM 0 H HIS A 15 9.216 -0.013 -10.644 1.00 23.34 H new ATOM 0 HA HIS A 15 11.043 -2.303 -10.356 1.00 53.11 H new ATOM 0 HB2 HIS A 15 11.589 0.325 -10.348 1.00 2.31 H new ATOM 0 HB3 HIS A 15 11.146 0.171 -8.659 1.00 2.31 H new ATOM 0 HD2 HIS A 15 12.782 -1.874 -7.264 1.00 43.42 H new ATOM 0 HE1 HIS A 15 16.015 -1.353 -9.961 1.00 74.22 H new ATOM 0 HE2 HIS A 15 15.312 -2.317 -7.713 1.00 60.10 H new ATOM 188 N ASN A 16 9.149 -1.100 -7.914 1.00 34.30 N ATOM 189 CA ASN A 16 8.452 -1.468 -6.687 1.00 33.32 C ATOM 190 C ASN A 16 9.385 -2.205 -5.731 1.00 43.01 C ATOM 191 O ASN A 16 10.597 -2.251 -5.943 1.00 13.11 O ATOM 192 CB ASN A 16 7.238 -2.343 -7.008 1.00 22.24 C ATOM 193 CG ASN A 16 6.057 -2.047 -6.104 1.00 53.43 C ATOM 194 OD1 ASN A 16 5.758 -2.808 -5.184 1.00 5.32 O ATOM 195 ND2 ASN A 16 5.377 -0.936 -6.365 1.00 4.34 N ATOM 0 H ASN A 16 9.064 -0.116 -8.169 1.00 34.30 H new ATOM 0 HA ASN A 16 8.114 -0.552 -6.202 1.00 33.32 H new ATOM 0 HB2 ASN A 16 6.945 -2.187 -8.046 1.00 22.24 H new ATOM 0 HB3 ASN A 16 7.514 -3.393 -6.909 1.00 22.24 H new ATOM 0 HD21 ASN A 16 4.571 -0.685 -5.792 1.00 4.34 H new ATOM 0 HD22 ASN A 16 5.661 -0.334 -7.138 1.00 4.34 H new ATOM 201 N ALA A 17 8.812 -2.780 -4.679 1.00 63.51 N ATOM 202 CA ALA A 17 9.592 -3.517 -3.692 1.00 62.24 C ATOM 203 C ALA A 17 8.685 -4.303 -2.752 1.00 23.52 C ATOM 204 O ALA A 17 8.979 -5.445 -2.400 1.00 64.24 O ATOM 205 CB ALA A 17 10.478 -2.565 -2.902 1.00 35.32 C ATOM 0 H ALA A 17 7.810 -2.750 -4.488 1.00 63.51 H new ATOM 0 HA ALA A 17 10.225 -4.228 -4.222 1.00 62.24 H new ATOM 0 HB1 ALA A 17 11.055 -3.129 -2.169 1.00 35.32 H new ATOM 0 HB2 ALA A 17 11.158 -2.052 -3.582 1.00 35.32 H new ATOM 0 HB3 ALA A 17 9.857 -1.831 -2.389 1.00 35.32 H new ATOM 211 N GLY A 18 7.581 -3.684 -2.346 1.00 53.05 N ATOM 212 CA GLY A 18 6.648 -4.341 -1.449 1.00 64.13 C ATOM 213 C GLY A 18 5.708 -3.364 -0.773 1.00 54.43 C ATOM 214 O GLY A 18 5.915 -2.150 -0.799 1.00 23.32 O ATOM 0 H GLY A 18 7.316 -2.739 -2.622 1.00 53.05 H new ATOM 0 HA2 GLY A 18 6.065 -5.073 -2.008 1.00 64.13 H new ATOM 0 HA3 GLY A 18 7.205 -4.890 -0.689 1.00 64.13 H new ATOM 218 N PRO A 19 4.643 -3.894 -0.152 1.00 44.42 N ATOM 219 CA PRO A 19 3.645 -3.077 0.544 1.00 3.33 C ATOM 220 C PRO A 19 4.198 -2.447 1.818 1.00 22.13 C ATOM 221 O PRO A 19 3.925 -1.285 2.117 1.00 75.11 O ATOM 222 CB PRO A 19 2.538 -4.079 0.880 1.00 23.22 C ATOM 223 CG PRO A 19 3.226 -5.399 0.934 1.00 24.41 C ATOM 224 CD PRO A 19 4.333 -5.331 -0.082 1.00 20.43 C ATOM 0 HA PRO A 19 3.309 -2.238 -0.065 1.00 3.33 H new ATOM 0 HB2 PRO A 19 2.064 -3.841 1.832 1.00 23.22 H new ATOM 0 HB3 PRO A 19 1.754 -4.072 0.123 1.00 23.22 H new ATOM 0 HG2 PRO A 19 3.623 -5.592 1.931 1.00 24.41 H new ATOM 0 HG3 PRO A 19 2.534 -6.209 0.704 1.00 24.41 H new ATOM 0 HD2 PRO A 19 5.200 -5.915 0.228 1.00 20.43 H new ATOM 0 HD3 PRO A 19 4.016 -5.721 -1.049 1.00 20.43 H new ATOM 232 N ALA A 20 4.978 -3.222 2.566 1.00 52.24 N ATOM 233 CA ALA A 20 5.571 -2.739 3.806 1.00 2.41 C ATOM 234 C ALA A 20 7.053 -2.428 3.621 1.00 15.55 C ATOM 235 O ALA A 20 7.823 -2.437 4.582 1.00 42.23 O ATOM 236 CB ALA A 20 5.379 -3.761 4.916 1.00 11.04 C ATOM 0 H ALA A 20 5.213 -4.187 2.334 1.00 52.24 H new ATOM 0 HA ALA A 20 5.065 -1.815 4.086 1.00 2.41 H new ATOM 0 HB1 ALA A 20 5.827 -3.387 5.837 1.00 11.04 H new ATOM 0 HB2 ALA A 20 4.314 -3.931 5.074 1.00 11.04 H new ATOM 0 HB3 ALA A 20 5.858 -4.699 4.634 1.00 11.04 H new ATOM 242 N TYR A 21 7.445 -2.153 2.382 1.00 35.23 N ATOM 243 CA TYR A 21 8.835 -1.843 2.072 1.00 52.54 C ATOM 244 C TYR A 21 8.974 -0.406 1.576 1.00 25.32 C ATOM 245 O TYR A 21 8.040 0.162 1.010 1.00 31.33 O ATOM 246 CB TYR A 21 9.373 -2.812 1.018 1.00 53.13 C ATOM 247 CG TYR A 21 9.687 -4.186 1.564 1.00 64.33 C ATOM 248 CD1 TYR A 21 8.692 -4.978 2.123 1.00 13.54 C ATOM 249 CD2 TYR A 21 10.980 -4.693 1.521 1.00 62.30 C ATOM 250 CE1 TYR A 21 8.975 -6.234 2.624 1.00 15.32 C ATOM 251 CE2 TYR A 21 11.272 -5.949 2.018 1.00 51.21 C ATOM 252 CZ TYR A 21 10.266 -6.715 2.569 1.00 51.03 C ATOM 253 OH TYR A 21 10.553 -7.966 3.066 1.00 13.51 O ATOM 0 H TYR A 21 6.820 -2.139 1.576 1.00 35.23 H new ATOM 0 HA TYR A 21 9.418 -1.952 2.987 1.00 52.54 H new ATOM 0 HB2 TYR A 21 8.640 -2.907 0.216 1.00 53.13 H new ATOM 0 HB3 TYR A 21 10.276 -2.391 0.576 1.00 53.13 H new ATOM 0 HD1 TYR A 21 7.679 -4.605 2.167 1.00 13.54 H new ATOM 0 HD2 TYR A 21 11.770 -4.095 1.092 1.00 62.30 H new ATOM 0 HE1 TYR A 21 8.189 -6.836 3.056 1.00 15.32 H new ATOM 0 HE2 TYR A 21 12.282 -6.329 1.975 1.00 51.21 H new ATOM 0 HH TYR A 21 11.508 -8.153 2.949 1.00 13.51 H new ATOM 263 N CYS A 22 10.149 0.176 1.793 1.00 63.42 N ATOM 264 CA CYS A 22 10.414 1.545 1.369 1.00 4.24 C ATOM 265 C CYS A 22 11.640 1.607 0.463 1.00 62.44 C ATOM 266 O CYS A 22 12.726 1.162 0.837 1.00 75.35 O ATOM 267 CB CYS A 22 10.622 2.447 2.588 1.00 62.21 C ATOM 268 SG CYS A 22 9.186 2.528 3.706 1.00 42.51 S ATOM 0 H CYS A 22 10.933 -0.280 2.260 1.00 63.42 H new ATOM 0 HA CYS A 22 9.550 1.898 0.806 1.00 4.24 H new ATOM 0 HB2 CYS A 22 11.486 2.089 3.148 1.00 62.21 H new ATOM 0 HB3 CYS A 22 10.860 3.454 2.245 1.00 62.21 H new ATOM 273 N VAL A 23 11.459 2.161 -0.732 1.00 12.33 N ATOM 274 CA VAL A 23 12.549 2.283 -1.692 1.00 23.31 C ATOM 275 C VAL A 23 12.468 3.602 -2.451 1.00 44.05 C ATOM 276 O VAL A 23 11.380 4.104 -2.730 1.00 45.23 O ATOM 277 CB VAL A 23 12.540 1.120 -2.702 1.00 33.00 C ATOM 278 CG1 VAL A 23 13.731 1.220 -3.643 1.00 31.34 C ATOM 279 CG2 VAL A 23 12.534 -0.216 -1.975 1.00 62.53 C ATOM 0 H VAL A 23 10.567 2.533 -1.058 1.00 12.33 H new ATOM 0 HA VAL A 23 13.478 2.252 -1.122 1.00 23.31 H new ATOM 0 HB VAL A 23 11.630 1.187 -3.299 1.00 33.00 H new ATOM 0 HG11 VAL A 23 13.708 0.390 -4.349 1.00 31.34 H new ATOM 0 HG12 VAL A 23 13.685 2.162 -4.189 1.00 31.34 H new ATOM 0 HG13 VAL A 23 14.655 1.180 -3.066 1.00 31.34 H new ATOM 0 HG21 VAL A 23 12.528 -1.027 -2.704 1.00 62.53 H new ATOM 0 HG22 VAL A 23 13.425 -0.295 -1.352 1.00 62.53 H new ATOM 0 HG23 VAL A 23 11.645 -0.285 -1.348 1.00 62.53 H new ATOM 289 N GLY A 24 13.629 4.159 -2.784 1.00 51.25 N ATOM 290 CA GLY A 24 13.667 5.416 -3.510 1.00 25.35 C ATOM 291 C GLY A 24 14.561 5.352 -4.733 1.00 12.25 C ATOM 292 O GLY A 24 15.766 5.128 -4.619 1.00 1.15 O ATOM 0 H GLY A 24 14.543 3.763 -2.564 1.00 51.25 H new ATOM 0 HA2 GLY A 24 12.656 5.686 -3.816 1.00 25.35 H new ATOM 0 HA3 GLY A 24 14.020 6.205 -2.846 1.00 25.35 H new ATOM 296 N TYR A 25 13.969 5.548 -5.906 1.00 24.03 N ATOM 297 CA TYR A 25 14.719 5.508 -7.156 1.00 21.33 C ATOM 298 C TYR A 25 14.941 6.914 -7.704 1.00 12.24 C ATOM 299 O TYR A 25 13.997 7.588 -8.117 1.00 50.23 O ATOM 300 CB TYR A 25 13.981 4.656 -8.190 1.00 23.21 C ATOM 301 CG TYR A 25 14.749 4.470 -9.480 1.00 35.15 C ATOM 302 CD1 TYR A 25 14.633 5.386 -10.518 1.00 14.02 C ATOM 303 CD2 TYR A 25 15.588 3.378 -9.660 1.00 63.13 C ATOM 304 CE1 TYR A 25 15.331 5.220 -11.698 1.00 40.02 C ATOM 305 CE2 TYR A 25 16.292 3.205 -10.837 1.00 34.35 C ATOM 306 CZ TYR A 25 16.160 4.128 -11.852 1.00 55.25 C ATOM 307 OH TYR A 25 16.857 3.958 -13.026 1.00 43.43 O ATOM 0 H TYR A 25 12.973 5.736 -6.017 1.00 24.03 H new ATOM 0 HA TYR A 25 15.692 5.060 -6.953 1.00 21.33 H new ATOM 0 HB2 TYR A 25 13.770 3.678 -7.758 1.00 23.21 H new ATOM 0 HB3 TYR A 25 13.020 5.121 -8.412 1.00 23.21 H new ATOM 0 HD1 TYR A 25 13.986 6.243 -10.400 1.00 14.02 H new ATOM 0 HD2 TYR A 25 15.692 2.652 -8.867 1.00 63.13 H new ATOM 0 HE1 TYR A 25 15.229 5.941 -12.496 1.00 40.02 H new ATOM 0 HE2 TYR A 25 16.942 2.351 -10.961 1.00 34.35 H new ATOM 0 HH TYR A 25 17.395 3.141 -12.972 1.00 43.43 H new ATOM 317 N CYS A 26 16.196 7.351 -7.704 1.00 32.14 N ATOM 318 CA CYS A 26 16.545 8.676 -8.200 1.00 54.42 C ATOM 319 C CYS A 26 17.396 8.578 -9.463 1.00 22.44 C ATOM 320 O CYS A 26 18.274 7.722 -9.567 1.00 30.03 O ATOM 321 CB CYS A 26 17.296 9.465 -7.126 1.00 14.24 C ATOM 322 SG CYS A 26 16.509 9.419 -5.483 1.00 61.32 S ATOM 0 H CYS A 26 16.989 6.806 -7.365 1.00 32.14 H new ATOM 0 HA CYS A 26 15.621 9.199 -8.445 1.00 54.42 H new ATOM 0 HB2 CYS A 26 18.309 9.072 -7.043 1.00 14.24 H new ATOM 0 HB3 CYS A 26 17.383 10.503 -7.447 1.00 14.24 H new ATOM 327 N GLY A 27 17.130 9.461 -10.420 1.00 72.34 N ATOM 328 CA GLY A 27 17.880 9.456 -11.663 1.00 14.42 C ATOM 329 C GLY A 27 17.993 10.838 -12.277 1.00 35.23 C ATOM 330 O GLY A 27 16.996 11.545 -12.418 1.00 33.23 O ATOM 0 H GLY A 27 16.409 10.180 -10.357 1.00 72.34 H new ATOM 0 HA2 GLY A 27 18.879 9.060 -11.480 1.00 14.42 H new ATOM 0 HA3 GLY A 27 17.397 8.785 -12.373 1.00 14.42 H new ATOM 334 N ASN A 28 19.211 11.224 -12.641 1.00 71.13 N ATOM 335 CA ASN A 28 19.451 12.531 -13.241 1.00 52.34 C ATOM 336 C ASN A 28 19.095 13.650 -12.268 1.00 15.44 C ATOM 337 O ASN A 28 18.759 14.760 -12.678 1.00 11.50 O ATOM 338 CB ASN A 28 18.637 12.682 -14.528 1.00 64.25 C ATOM 339 CG ASN A 28 19.461 13.247 -15.670 1.00 33.50 C ATOM 340 OD1 ASN A 28 20.520 13.835 -15.454 1.00 64.20 O ATOM 341 ND2 ASN A 28 18.975 13.070 -16.893 1.00 62.23 N ATOM 0 H ASN A 28 20.047 10.650 -12.531 1.00 71.13 H new ATOM 0 HA ASN A 28 20.512 12.604 -13.479 1.00 52.34 H new ATOM 0 HB2 ASN A 28 18.237 11.710 -14.818 1.00 64.25 H new ATOM 0 HB3 ASN A 28 17.784 13.335 -14.341 1.00 64.25 H new ATOM 0 HD21 ASN A 28 19.484 13.428 -17.701 1.00 62.23 H new ATOM 0 HD22 ASN A 28 18.092 12.576 -17.024 1.00 62.23 H new ATOM 348 N ASN A 29 19.171 13.349 -10.975 1.00 52.42 N ATOM 349 CA ASN A 29 18.857 14.330 -9.942 1.00 75.13 C ATOM 350 C ASN A 29 20.054 14.556 -9.024 1.00 60.14 C ATOM 351 O ASN A 29 20.638 15.638 -9.004 1.00 0.44 O ATOM 352 CB ASN A 29 17.651 13.868 -9.122 1.00 14.24 C ATOM 353 CG ASN A 29 16.622 13.141 -9.965 1.00 75.32 C ATOM 354 OD1 ASN A 29 16.291 11.985 -9.701 1.00 33.24 O ATOM 355 ND2 ASN A 29 16.110 13.817 -10.988 1.00 22.54 N ATOM 0 H ASN A 29 19.447 12.434 -10.618 1.00 52.42 H new ATOM 0 HA ASN A 29 18.615 15.273 -10.432 1.00 75.13 H new ATOM 0 HB2 ASN A 29 17.990 13.211 -8.321 1.00 14.24 H new ATOM 0 HB3 ASN A 29 17.184 14.732 -8.649 1.00 14.24 H new ATOM 0 HD21 ASN A 29 15.414 13.379 -11.591 1.00 22.54 H new ATOM 0 HD22 ASN A 29 16.413 14.774 -11.170 1.00 22.54 H new ATOM 362 N GLY A 30 20.415 13.525 -8.266 1.00 73.22 N ATOM 363 CA GLY A 30 21.541 13.631 -7.357 1.00 32.41 C ATOM 364 C GLY A 30 21.396 12.729 -6.147 1.00 14.42 C ATOM 365 O GLY A 30 20.608 11.783 -6.159 1.00 43.12 O ATOM 0 H GLY A 30 19.948 12.618 -8.265 1.00 73.22 H new ATOM 0 HA2 GLY A 30 22.458 13.377 -7.888 1.00 32.41 H new ATOM 0 HA3 GLY A 30 21.641 14.665 -7.026 1.00 32.41 H new ATOM 369 N VAL A 31 22.158 13.022 -5.098 1.00 63.21 N ATOM 370 CA VAL A 31 22.112 12.230 -3.874 1.00 53.54 C ATOM 371 C VAL A 31 21.011 12.724 -2.942 1.00 40.33 C ATOM 372 O VAL A 31 20.320 11.930 -2.304 1.00 71.14 O ATOM 373 CB VAL A 31 23.458 12.271 -3.128 1.00 3.41 C ATOM 374 CG1 VAL A 31 23.449 11.303 -1.955 1.00 75.32 C ATOM 375 CG2 VAL A 31 24.604 11.959 -4.079 1.00 32.23 C ATOM 0 H VAL A 31 22.815 13.802 -5.071 1.00 63.21 H new ATOM 0 HA VAL A 31 21.901 11.202 -4.169 1.00 53.54 H new ATOM 0 HB VAL A 31 23.605 13.277 -2.736 1.00 3.41 H new ATOM 0 HG11 VAL A 31 24.409 11.346 -1.440 1.00 75.32 H new ATOM 0 HG12 VAL A 31 22.653 11.578 -1.263 1.00 75.32 H new ATOM 0 HG13 VAL A 31 23.279 10.290 -2.320 1.00 75.32 H new ATOM 0 HG21 VAL A 31 25.548 11.992 -3.535 1.00 32.23 H new ATOM 0 HG22 VAL A 31 24.465 10.965 -4.503 1.00 32.23 H new ATOM 0 HG23 VAL A 31 24.622 12.696 -4.882 1.00 32.23 H new ATOM 385 N VAL A 32 20.853 14.042 -2.868 1.00 52.02 N ATOM 386 CA VAL A 32 19.835 14.643 -2.015 1.00 54.00 C ATOM 387 C VAL A 32 18.458 14.056 -2.305 1.00 70.13 C ATOM 388 O VAL A 32 17.847 13.420 -1.445 1.00 65.35 O ATOM 389 CB VAL A 32 19.778 16.171 -2.200 1.00 3.15 C ATOM 390 CG1 VAL A 32 18.711 16.778 -1.302 1.00 54.54 C ATOM 391 CG2 VAL A 32 21.138 16.792 -1.919 1.00 24.22 C ATOM 0 H VAL A 32 21.417 14.714 -3.389 1.00 52.02 H new ATOM 0 HA VAL A 32 20.113 14.419 -0.985 1.00 54.00 H new ATOM 0 HB VAL A 32 19.513 16.385 -3.235 1.00 3.15 H new ATOM 0 HG11 VAL A 32 18.685 17.858 -1.446 1.00 54.54 H new ATOM 0 HG12 VAL A 32 17.739 16.355 -1.555 1.00 54.54 H new ATOM 0 HG13 VAL A 32 18.943 16.557 -0.260 1.00 54.54 H new ATOM 0 HG21 VAL A 32 21.080 17.872 -2.054 1.00 24.22 H new ATOM 0 HG22 VAL A 32 21.434 16.570 -0.894 1.00 24.22 H new ATOM 0 HG23 VAL A 32 21.876 16.379 -2.607 1.00 24.22 H new ATOM 401 N THR A 33 17.973 14.273 -3.524 1.00 11.00 N ATOM 402 CA THR A 33 16.668 13.766 -3.929 1.00 13.34 C ATOM 403 C THR A 33 16.600 12.250 -3.791 1.00 70.31 C ATOM 404 O THR A 33 15.586 11.701 -3.359 1.00 61.23 O ATOM 405 CB THR A 33 16.341 14.154 -5.383 1.00 71.32 C ATOM 406 OG1 THR A 33 17.279 15.128 -5.853 1.00 51.21 O ATOM 407 CG2 THR A 33 14.929 14.708 -5.491 1.00 54.42 C ATOM 0 H THR A 33 18.465 14.797 -4.248 1.00 11.00 H new ATOM 0 HA THR A 33 15.932 14.221 -3.266 1.00 13.34 H new ATOM 0 HB THR A 33 16.410 13.257 -5.999 1.00 71.32 H new ATOM 0 HG1 THR A 33 18.099 14.678 -6.146 1.00 51.21 H new ATOM 0 HG21 THR A 33 14.721 14.975 -6.527 1.00 54.42 H new ATOM 0 HG22 THR A 33 14.216 13.953 -5.161 1.00 54.42 H new ATOM 0 HG23 THR A 33 14.837 15.594 -4.863 1.00 54.42 H new ATOM 415 N ARG A 34 17.685 11.578 -4.160 1.00 65.42 N ATOM 416 CA ARG A 34 17.748 10.123 -4.078 1.00 44.43 C ATOM 417 C ARG A 34 17.357 9.640 -2.685 1.00 31.11 C ATOM 418 O ARG A 34 16.821 8.544 -2.525 1.00 52.34 O ATOM 419 CB ARG A 34 19.155 9.632 -4.424 1.00 5.35 C ATOM 420 CG ARG A 34 19.368 8.152 -4.150 1.00 42.32 C ATOM 421 CD ARG A 34 20.109 7.928 -2.841 1.00 42.43 C ATOM 422 NE ARG A 34 20.899 6.700 -2.863 1.00 33.15 N ATOM 423 CZ ARG A 34 20.386 5.493 -2.653 1.00 35.23 C ATOM 424 NH1 ARG A 34 21.169 4.422 -2.688 1.00 53.23 N ATOM 425 NH2 ARG A 34 19.090 5.353 -2.408 1.00 1.04 N ATOM 0 H ARG A 34 18.533 12.017 -4.519 1.00 65.42 H new ATOM 0 HA ARG A 34 17.040 9.712 -4.798 1.00 44.43 H new ATOM 0 HB2 ARG A 34 19.351 9.830 -5.478 1.00 5.35 H new ATOM 0 HB3 ARG A 34 19.883 10.207 -3.851 1.00 5.35 H new ATOM 0 HG2 ARG A 34 18.404 7.645 -4.115 1.00 42.32 H new ATOM 0 HG3 ARG A 34 19.932 7.707 -4.969 1.00 42.32 H new ATOM 0 HD2 ARG A 34 20.764 8.777 -2.645 1.00 42.43 H new ATOM 0 HD3 ARG A 34 19.392 7.883 -2.021 1.00 42.43 H new ATOM 0 HE ARG A 34 21.899 6.773 -3.050 1.00 33.15 H new ATOM 0 HH11 ARG A 34 22.166 4.525 -2.876 1.00 53.23 H new ATOM 0 HH12 ARG A 34 20.774 3.496 -2.527 1.00 53.23 H new ATOM 0 HH21 ARG A 34 18.485 6.173 -2.381 1.00 1.04 H new ATOM 0 HH22 ARG A 34 18.699 4.425 -2.247 1.00 1.04 H new ATOM 438 N ASN A 35 17.630 10.465 -1.680 1.00 14.35 N ATOM 439 CA ASN A 35 17.307 10.122 -0.299 1.00 70.54 C ATOM 440 C ASN A 35 15.849 10.442 0.014 1.00 34.42 C ATOM 441 O ASN A 35 15.124 9.611 0.562 1.00 4.34 O ATOM 442 CB ASN A 35 18.225 10.876 0.664 1.00 0.31 C ATOM 443 CG ASN A 35 19.659 10.388 0.598 1.00 44.53 C ATOM 444 OD1 ASN A 35 19.929 9.198 0.754 1.00 65.53 O ATOM 445 ND2 ASN A 35 20.587 11.310 0.366 1.00 63.45 N ATOM 0 H ASN A 35 18.074 11.376 -1.795 1.00 14.35 H new ATOM 0 HA ASN A 35 17.460 9.050 -0.172 1.00 70.54 H new ATOM 0 HB2 ASN A 35 18.195 11.940 0.431 1.00 0.31 H new ATOM 0 HB3 ASN A 35 17.852 10.762 1.682 1.00 0.31 H new ATOM 0 HD21 ASN A 35 21.570 11.042 0.311 1.00 63.45 H new ATOM 0 HD22 ASN A 35 20.317 12.286 0.243 1.00 63.45 H new ATOM 452 N ALA A 36 15.425 11.651 -0.338 1.00 71.13 N ATOM 453 CA ALA A 36 14.053 12.080 -0.097 1.00 71.01 C ATOM 454 C ALA A 36 13.056 11.064 -0.644 1.00 52.23 C ATOM 455 O ALA A 36 11.995 10.846 -0.062 1.00 14.35 O ATOM 456 CB ALA A 36 13.811 13.448 -0.718 1.00 73.44 C ATOM 0 H ALA A 36 16.012 12.351 -0.791 1.00 71.13 H new ATOM 0 HA ALA A 36 13.904 12.151 0.980 1.00 71.01 H new ATOM 0 HB1 ALA A 36 12.782 13.756 -0.530 1.00 73.44 H new ATOM 0 HB2 ALA A 36 14.494 14.174 -0.276 1.00 73.44 H new ATOM 0 HB3 ALA A 36 13.984 13.395 -1.793 1.00 73.44 H new ATOM 462 N ASN A 37 13.404 10.446 -1.768 1.00 24.10 N ATOM 463 CA ASN A 37 12.539 9.454 -2.395 1.00 35.54 C ATOM 464 C ASN A 37 12.121 8.384 -1.390 1.00 21.11 C ATOM 465 O ASN A 37 10.938 8.074 -1.253 1.00 40.14 O ATOM 466 CB ASN A 37 13.250 8.803 -3.583 1.00 11.22 C ATOM 467 CG ASN A 37 13.188 9.660 -4.833 1.00 24.42 C ATOM 468 OD1 ASN A 37 13.638 10.806 -4.836 1.00 74.10 O ATOM 469 ND2 ASN A 37 12.630 9.106 -5.903 1.00 30.54 N ATOM 0 H ASN A 37 14.280 10.615 -2.263 1.00 24.10 H new ATOM 0 HA ASN A 37 11.644 9.963 -2.751 1.00 35.54 H new ATOM 0 HB2 ASN A 37 14.292 8.619 -3.323 1.00 11.22 H new ATOM 0 HB3 ASN A 37 12.797 7.833 -3.788 1.00 11.22 H new ATOM 0 HD21 ASN A 37 12.561 9.634 -6.773 1.00 30.54 H new ATOM 0 HD22 ASN A 37 12.270 8.153 -5.855 1.00 30.54 H new ATOM 476 N ALA A 38 13.101 7.824 -0.689 1.00 23.14 N ATOM 477 CA ALA A 38 12.836 6.791 0.305 1.00 11.34 C ATOM 478 C ALA A 38 11.867 7.292 1.372 1.00 64.44 C ATOM 479 O ALA A 38 11.168 6.504 2.007 1.00 73.24 O ATOM 480 CB ALA A 38 14.136 6.329 0.946 1.00 62.20 C ATOM 0 H ALA A 38 14.086 8.068 -0.791 1.00 23.14 H new ATOM 0 HA ALA A 38 12.373 5.944 -0.202 1.00 11.34 H new ATOM 0 HB1 ALA A 38 13.923 5.558 1.686 1.00 62.20 H new ATOM 0 HB2 ALA A 38 14.796 5.923 0.179 1.00 62.20 H new ATOM 0 HB3 ALA A 38 14.622 7.174 1.433 1.00 62.20 H new ATOM 486 N ASN A 39 11.833 8.606 1.563 1.00 0.42 N ATOM 487 CA ASN A 39 10.951 9.212 2.554 1.00 34.42 C ATOM 488 C ASN A 39 9.493 9.117 2.115 1.00 73.34 C ATOM 489 O ASN A 39 8.590 8.998 2.943 1.00 73.31 O ATOM 490 CB ASN A 39 11.332 10.676 2.781 1.00 23.20 C ATOM 491 CG ASN A 39 10.929 11.172 4.156 1.00 11.10 C ATOM 492 OD1 ASN A 39 10.514 10.392 5.013 1.00 71.42 O ATOM 493 ND2 ASN A 39 11.049 12.477 4.373 1.00 62.33 N ATOM 0 H ASN A 39 12.406 9.272 1.045 1.00 0.42 H new ATOM 0 HA ASN A 39 11.067 8.665 3.489 1.00 34.42 H new ATOM 0 HB2 ASN A 39 12.409 10.792 2.657 1.00 23.20 H new ATOM 0 HB3 ASN A 39 10.855 11.295 2.021 1.00 23.20 H new ATOM 0 HD21 ASN A 39 10.793 12.869 5.279 1.00 62.33 H new ATOM 0 HD22 ASN A 39 11.398 13.087 3.634 1.00 62.33 H new ATOM 500 N VAL A 40 9.271 9.170 0.805 1.00 35.41 N ATOM 501 CA VAL A 40 7.923 9.088 0.254 1.00 30.14 C ATOM 502 C VAL A 40 7.415 7.650 0.256 1.00 41.55 C ATOM 503 O VAL A 40 6.215 7.405 0.378 1.00 43.44 O ATOM 504 CB VAL A 40 7.870 9.639 -1.183 1.00 73.50 C ATOM 505 CG1 VAL A 40 6.461 9.527 -1.746 1.00 61.20 C ATOM 506 CG2 VAL A 40 8.354 11.080 -1.219 1.00 44.03 C ATOM 0 H VAL A 40 10.007 9.269 0.106 1.00 35.41 H new ATOM 0 HA VAL A 40 7.282 9.697 0.892 1.00 30.14 H new ATOM 0 HB VAL A 40 8.534 9.041 -1.808 1.00 73.50 H new ATOM 0 HG11 VAL A 40 6.443 9.921 -2.762 1.00 61.20 H new ATOM 0 HG12 VAL A 40 6.156 8.481 -1.757 1.00 61.20 H new ATOM 0 HG13 VAL A 40 5.774 10.099 -1.123 1.00 61.20 H new ATOM 0 HG21 VAL A 40 8.310 11.453 -2.242 1.00 44.03 H new ATOM 0 HG22 VAL A 40 7.718 11.694 -0.581 1.00 44.03 H new ATOM 0 HG23 VAL A 40 9.382 11.128 -0.860 1.00 44.03 H new ATOM 516 N ALA A 41 8.337 6.703 0.119 1.00 31.11 N ATOM 517 CA ALA A 41 7.983 5.289 0.107 1.00 60.01 C ATOM 518 C ALA A 41 7.870 4.739 1.525 1.00 65.03 C ATOM 519 O ALA A 41 6.874 4.109 1.881 1.00 41.35 O ATOM 520 CB ALA A 41 9.008 4.495 -0.689 1.00 41.24 C ATOM 0 H ALA A 41 9.334 6.889 0.015 1.00 31.11 H new ATOM 0 HA ALA A 41 7.009 5.188 -0.372 1.00 60.01 H new ATOM 0 HB1 ALA A 41 8.731 3.441 -0.690 1.00 41.24 H new ATOM 0 HB2 ALA A 41 9.037 4.863 -1.715 1.00 41.24 H new ATOM 0 HB3 ALA A 41 9.992 4.611 -0.234 1.00 41.24 H new ATOM 526 N LYS A 42 8.899 4.980 2.331 1.00 33.11 N ATOM 527 CA LYS A 42 8.916 4.510 3.711 1.00 30.41 C ATOM 528 C LYS A 42 7.647 4.931 4.445 1.00 20.34 C ATOM 529 O LYS A 42 7.186 4.242 5.356 1.00 21.32 O ATOM 530 CB LYS A 42 10.145 5.054 4.442 1.00 43.21 C ATOM 531 CG LYS A 42 10.059 6.538 4.755 1.00 31.13 C ATOM 532 CD LYS A 42 9.599 6.780 6.183 1.00 54.41 C ATOM 533 CE LYS A 42 10.773 6.820 7.148 1.00 24.22 C ATOM 534 NZ LYS A 42 10.742 8.033 8.011 1.00 11.10 N ATOM 0 H LYS A 42 9.732 5.498 2.052 1.00 33.11 H new ATOM 0 HA LYS A 42 8.962 3.421 3.697 1.00 30.41 H new ATOM 0 HB2 LYS A 42 10.278 4.502 5.372 1.00 43.21 H new ATOM 0 HB3 LYS A 42 11.030 4.870 3.833 1.00 43.21 H new ATOM 0 HG2 LYS A 42 11.034 7.000 4.602 1.00 31.13 H new ATOM 0 HG3 LYS A 42 9.367 7.018 4.063 1.00 31.13 H new ATOM 0 HD2 LYS A 42 9.052 7.721 6.235 1.00 54.41 H new ATOM 0 HD3 LYS A 42 8.908 5.992 6.482 1.00 54.41 H new ATOM 0 HE2 LYS A 42 10.758 5.928 7.775 1.00 24.22 H new ATOM 0 HE3 LYS A 42 11.706 6.799 6.585 1.00 24.22 H new ATOM 0 HZ1 LYS A 42 11.559 8.022 8.654 1.00 11.10 H new ATOM 0 HZ2 LYS A 42 10.782 8.884 7.415 1.00 11.10 H new ATOM 0 HZ3 LYS A 42 9.863 8.041 8.567 1.00 11.10 H new ATOM 547 N THR A 43 7.085 6.066 4.043 1.00 53.12 N ATOM 548 CA THR A 43 5.869 6.579 4.662 1.00 20.41 C ATOM 549 C THR A 43 4.632 5.892 4.095 1.00 33.25 C ATOM 550 O THR A 43 3.672 5.627 4.818 1.00 33.43 O ATOM 551 CB THR A 43 5.735 8.100 4.462 1.00 72.13 C ATOM 552 OG1 THR A 43 6.035 8.444 3.104 1.00 35.43 O ATOM 553 CG2 THR A 43 6.667 8.853 5.399 1.00 52.54 C ATOM 0 H THR A 43 7.453 6.648 3.291 1.00 53.12 H new ATOM 0 HA THR A 43 5.943 6.366 5.728 1.00 20.41 H new ATOM 0 HB THR A 43 4.708 8.385 4.690 1.00 72.13 H new ATOM 0 HG1 THR A 43 6.937 8.823 3.054 1.00 35.43 H new ATOM 0 HG21 THR A 43 6.555 9.925 5.239 1.00 52.54 H new ATOM 0 HG22 THR A 43 6.417 8.612 6.432 1.00 52.54 H new ATOM 0 HG23 THR A 43 7.698 8.562 5.198 1.00 52.54 H new ATOM 561 N ALA A 44 4.661 5.606 2.798 1.00 64.50 N ATOM 562 CA ALA A 44 3.543 4.947 2.135 1.00 32.32 C ATOM 563 C ALA A 44 3.504 3.460 2.472 1.00 71.13 C ATOM 564 O ALA A 44 4.423 2.713 2.134 1.00 3.01 O ATOM 565 CB ALA A 44 3.629 5.147 0.629 1.00 3.05 C ATOM 0 H ALA A 44 5.447 5.821 2.185 1.00 64.50 H new ATOM 0 HA ALA A 44 2.620 5.399 2.498 1.00 32.32 H new ATOM 0 HB1 ALA A 44 2.787 4.649 0.147 1.00 3.05 H new ATOM 0 HB2 ALA A 44 3.599 6.213 0.401 1.00 3.05 H new ATOM 0 HB3 ALA A 44 4.562 4.723 0.258 1.00 3.05 H new TER 571 ALA A 44