USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TRP N :NH3+ -168:sc= -1.59 (180deg=-1.75) USER MOD Single : A 6 SER OG : rot -99:sc= 1.11 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= -0.232 X(o=-0.23,f=-0.26) USER MOD Single : A 14 SER OG : rot 92:sc= 0.0121 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.925 K(o=-0.93,f=-1.6) 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= -0.055 K(o=-0.055,f=-0.99) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.876 F(o=-1.9,f=-0.88) USER MOD Single : A 33 THR OG1 : rot -110:sc= -0.687 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.325 F(o=-1.1,f=-0.33) USER MOD Single : A 37 ASN : amide:sc= -0.234 K(o=-0.23,f=-1) USER MOD Single : A 39 ASN : amide:sc= -0.189 K(o=-0.19,f=-1.1) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 96:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.984 0.072 0.357 1.00 24.43 N ATOM 2 CA TRP A 1 2.496 0.214 -1.001 1.00 60.42 C ATOM 3 C TRP A 1 3.375 1.453 -1.125 1.00 53.41 C ATOM 4 O TRP A 1 2.892 2.538 -1.449 1.00 22.20 O ATOM 5 CB TRP A 1 1.339 0.292 -1.998 1.00 71.44 C ATOM 6 CG TRP A 1 1.119 -0.984 -2.755 1.00 4.34 C ATOM 7 CD1 TRP A 1 0.892 -2.222 -2.225 1.00 1.20 C ATOM 8 CD2 TRP A 1 1.109 -1.145 -4.177 1.00 74.51 C ATOM 9 NE1 TRP A 1 0.741 -3.144 -3.233 1.00 14.43 N ATOM 10 CE2 TRP A 1 0.868 -2.508 -4.440 1.00 22.44 C ATOM 11 CE3 TRP A 1 1.276 -0.272 -5.255 1.00 5.44 C ATOM 12 CZ2 TRP A 1 0.793 -3.015 -5.734 1.00 44.13 C ATOM 13 CZ3 TRP A 1 1.202 -0.776 -6.539 1.00 42.10 C ATOM 14 CH2 TRP A 1 0.962 -2.137 -6.770 1.00 54.13 C ATOM 0 H1 TRP A 1 1.562 -0.872 0.472 1.00 24.43 H new ATOM 0 H2 TRP A 1 2.763 0.188 1.036 1.00 24.43 H new ATOM 0 H3 TRP A 1 1.261 0.798 0.533 1.00 24.43 H new ATOM 0 HA TRP A 1 3.103 -0.662 -1.227 1.00 60.42 H new ATOM 0 HB2 TRP A 1 0.425 0.551 -1.463 1.00 71.44 H new ATOM 0 HB3 TRP A 1 1.533 1.097 -2.706 1.00 71.44 H new ATOM 0 HD1 TRP A 1 0.839 -2.444 -1.169 1.00 1.20 H new ATOM 0 HE1 TRP A 1 0.563 -4.140 -3.104 1.00 14.43 H new ATOM 0 HE3 TRP A 1 1.460 0.779 -5.087 1.00 5.44 H new ATOM 0 HZ2 TRP A 1 0.608 -4.064 -5.914 1.00 44.13 H new ATOM 0 HZ3 TRP A 1 1.331 -0.110 -7.379 1.00 42.10 H new ATOM 0 HH2 TRP A 1 0.909 -2.500 -7.786 1.00 54.13 H new ATOM 25 N GLY A 2 4.668 1.286 -0.865 1.00 71.23 N ATOM 26 CA GLY A 2 5.593 2.401 -0.954 1.00 31.44 C ATOM 27 C GLY A 2 6.547 2.271 -2.125 1.00 13.14 C ATOM 28 O GLY A 2 7.620 1.680 -1.999 1.00 13.24 O ATOM 0 H GLY A 2 5.092 0.398 -0.594 1.00 71.23 H new ATOM 0 HA2 GLY A 2 5.030 3.329 -1.049 1.00 31.44 H new ATOM 0 HA3 GLY A 2 6.165 2.469 -0.029 1.00 31.44 H new ATOM 32 N CYS A 3 6.156 2.823 -3.268 1.00 54.31 N ATOM 33 CA CYS A 3 6.982 2.766 -4.468 1.00 31.42 C ATOM 34 C CYS A 3 6.954 4.098 -5.212 1.00 23.50 C ATOM 35 O CYS A 3 5.901 4.546 -5.666 1.00 3.04 O ATOM 36 CB CYS A 3 6.501 1.644 -5.390 1.00 61.50 C ATOM 37 SG CYS A 3 7.842 0.616 -6.072 1.00 32.42 S ATOM 0 H CYS A 3 5.271 3.316 -3.389 1.00 54.31 H new ATOM 0 HA CYS A 3 8.008 2.562 -4.163 1.00 31.42 H new ATOM 0 HB2 CYS A 3 5.812 1.005 -4.838 1.00 61.50 H new ATOM 0 HB3 CYS A 3 5.938 2.082 -6.214 1.00 61.50 H new ATOM 42 N VAL A 4 8.120 4.725 -5.334 1.00 14.43 N ATOM 43 CA VAL A 4 8.230 6.005 -6.024 1.00 2.03 C ATOM 44 C VAL A 4 9.305 5.956 -7.104 1.00 74.22 C ATOM 45 O VAL A 4 10.293 5.232 -6.980 1.00 72.41 O ATOM 46 CB VAL A 4 8.557 7.146 -5.042 1.00 20.22 C ATOM 47 CG1 VAL A 4 9.937 6.948 -4.434 1.00 1.13 C ATOM 48 CG2 VAL A 4 8.461 8.494 -5.741 1.00 24.44 C ATOM 0 H VAL A 4 9.001 4.368 -4.964 1.00 14.43 H new ATOM 0 HA VAL A 4 7.262 6.199 -6.486 1.00 2.03 H new ATOM 0 HB VAL A 4 7.825 7.128 -4.235 1.00 20.22 H new ATOM 0 HG11 VAL A 4 10.151 7.764 -3.743 1.00 1.13 H new ATOM 0 HG12 VAL A 4 9.965 6.000 -3.896 1.00 1.13 H new ATOM 0 HG13 VAL A 4 10.686 6.938 -5.226 1.00 1.13 H new ATOM 0 HG21 VAL A 4 8.695 9.289 -5.033 1.00 24.44 H new ATOM 0 HG22 VAL A 4 9.169 8.526 -6.569 1.00 24.44 H new ATOM 0 HG23 VAL A 4 7.450 8.635 -6.123 1.00 24.44 H new ATOM 58 N CYS A 5 9.105 6.731 -8.165 1.00 4.33 N ATOM 59 CA CYS A 5 10.057 6.777 -9.269 1.00 14.35 C ATOM 60 C CYS A 5 10.266 8.211 -9.747 1.00 54.20 C ATOM 61 O CYS A 5 9.315 8.986 -9.851 1.00 42.54 O ATOM 62 CB CYS A 5 9.567 5.907 -10.428 1.00 11.31 C ATOM 63 SG CYS A 5 9.104 4.214 -9.943 1.00 32.34 S ATOM 0 H CYS A 5 8.292 7.336 -8.284 1.00 4.33 H new ATOM 0 HA CYS A 5 11.011 6.390 -8.911 1.00 14.35 H new ATOM 0 HB2 CYS A 5 8.706 6.389 -10.891 1.00 11.31 H new ATOM 0 HB3 CYS A 5 10.349 5.855 -11.185 1.00 11.31 H new ATOM 68 N SER A 6 11.516 8.556 -10.037 1.00 1.13 N ATOM 69 CA SER A 6 11.851 9.897 -10.501 1.00 1.32 C ATOM 70 C SER A 6 11.614 10.028 -12.002 1.00 74.32 C ATOM 71 O SER A 6 12.557 10.138 -12.784 1.00 70.21 O ATOM 72 CB SER A 6 13.310 10.224 -10.173 1.00 75.35 C ATOM 73 OG SER A 6 14.141 9.092 -10.364 1.00 74.20 O ATOM 0 H SER A 6 12.314 7.925 -9.959 1.00 1.13 H new ATOM 0 HA SER A 6 11.202 10.605 -9.985 1.00 1.32 H new ATOM 0 HB2 SER A 6 13.654 11.042 -10.806 1.00 75.35 H new ATOM 0 HB3 SER A 6 13.386 10.565 -9.141 1.00 75.35 H new ATOM 0 HG SER A 6 14.306 8.658 -9.501 1.00 74.20 H new ATOM 79 N GLY A 7 10.344 10.014 -12.398 1.00 1.33 N ATOM 80 CA GLY A 7 10.004 10.132 -13.804 1.00 31.54 C ATOM 81 C GLY A 7 8.512 10.029 -14.049 1.00 54.05 C ATOM 82 O GLY A 7 7.792 11.024 -13.967 1.00 2.41 O ATOM 0 H GLY A 7 9.545 9.923 -11.770 1.00 1.33 H new ATOM 0 HA2 GLY A 7 10.367 11.087 -14.184 1.00 31.54 H new ATOM 0 HA3 GLY A 7 10.516 9.351 -14.366 1.00 31.54 H new ATOM 86 N SER A 8 8.045 8.822 -14.354 1.00 42.21 N ATOM 87 CA SER A 8 6.629 8.594 -14.619 1.00 3.35 C ATOM 88 C SER A 8 6.080 7.489 -13.722 1.00 24.31 C ATOM 89 O SER A 8 6.819 6.870 -12.955 1.00 10.34 O ATOM 90 CB SER A 8 6.416 8.228 -16.088 1.00 71.54 C ATOM 91 OG SER A 8 5.176 8.723 -16.563 1.00 33.33 O ATOM 0 H SER A 8 8.627 7.987 -14.424 1.00 42.21 H new ATOM 0 HA SER A 8 6.090 9.516 -14.401 1.00 3.35 H new ATOM 0 HB2 SER A 8 7.228 8.636 -16.689 1.00 71.54 H new ATOM 0 HB3 SER A 8 6.447 7.145 -16.204 1.00 71.54 H new ATOM 0 HG SER A 8 5.065 8.477 -17.505 1.00 33.33 H new ATOM 97 N THR A 9 4.777 7.245 -13.824 1.00 65.31 N ATOM 98 CA THR A 9 4.127 6.215 -13.023 1.00 5.43 C ATOM 99 C THR A 9 4.392 4.826 -13.593 1.00 13.54 C ATOM 100 O THR A 9 4.578 3.865 -12.848 1.00 22.23 O ATOM 101 CB THR A 9 2.606 6.444 -12.942 1.00 23.25 C ATOM 102 OG1 THR A 9 2.334 7.763 -12.455 1.00 62.22 O ATOM 103 CG2 THR A 9 1.953 5.417 -12.029 1.00 71.44 C ATOM 0 H THR A 9 4.151 7.747 -14.454 1.00 65.31 H new ATOM 0 HA THR A 9 4.550 6.279 -12.021 1.00 5.43 H new ATOM 0 HB THR A 9 2.190 6.334 -13.944 1.00 23.25 H new ATOM 0 HG1 THR A 9 1.365 7.901 -12.408 1.00 62.22 H new ATOM 0 HG21 THR A 9 0.879 5.598 -11.987 1.00 71.44 H new ATOM 0 HG22 THR A 9 2.137 4.415 -12.418 1.00 71.44 H new ATOM 0 HG23 THR A 9 2.374 5.501 -11.027 1.00 71.44 H new ATOM 111 N ALA A 10 4.407 4.729 -14.918 1.00 31.31 N ATOM 112 CA ALA A 10 4.651 3.457 -15.587 1.00 42.34 C ATOM 113 C ALA A 10 5.959 2.831 -15.116 1.00 43.11 C ATOM 114 O ALA A 10 6.063 1.612 -14.982 1.00 70.35 O ATOM 115 CB ALA A 10 4.670 3.650 -17.096 1.00 51.45 C ATOM 0 H ALA A 10 4.253 5.515 -15.549 1.00 31.31 H new ATOM 0 HA ALA A 10 3.839 2.777 -15.328 1.00 42.34 H new ATOM 0 HB1 ALA A 10 4.853 2.692 -17.583 1.00 51.45 H new ATOM 0 HB2 ALA A 10 3.709 4.046 -17.424 1.00 51.45 H new ATOM 0 HB3 ALA A 10 5.461 4.350 -17.363 1.00 51.45 H new ATOM 121 N VAL A 11 6.957 3.673 -14.866 1.00 11.30 N ATOM 122 CA VAL A 11 8.259 3.202 -14.409 1.00 51.20 C ATOM 123 C VAL A 11 8.268 2.990 -12.899 1.00 53.23 C ATOM 124 O VAL A 11 9.000 2.146 -12.385 1.00 65.22 O ATOM 125 CB VAL A 11 9.377 4.193 -14.784 1.00 23.41 C ATOM 126 CG1 VAL A 11 9.104 5.561 -14.178 1.00 63.13 C ATOM 127 CG2 VAL A 11 10.731 3.662 -14.335 1.00 14.11 C ATOM 0 H VAL A 11 6.888 4.685 -14.972 1.00 11.30 H new ATOM 0 HA VAL A 11 8.444 2.251 -14.907 1.00 51.20 H new ATOM 0 HB VAL A 11 9.395 4.300 -15.869 1.00 23.41 H new ATOM 0 HG11 VAL A 11 9.904 6.247 -14.454 1.00 63.13 H new ATOM 0 HG12 VAL A 11 8.154 5.942 -14.553 1.00 63.13 H new ATOM 0 HG13 VAL A 11 9.058 5.475 -13.092 1.00 63.13 H new ATOM 0 HG21 VAL A 11 11.510 4.374 -14.608 1.00 14.11 H new ATOM 0 HG22 VAL A 11 10.728 3.524 -13.254 1.00 14.11 H new ATOM 0 HG23 VAL A 11 10.927 2.706 -14.822 1.00 14.11 H new ATOM 137 N ALA A 12 7.448 3.763 -12.194 1.00 73.51 N ATOM 138 CA ALA A 12 7.359 3.658 -10.743 1.00 20.30 C ATOM 139 C ALA A 12 6.848 2.284 -10.322 1.00 12.10 C ATOM 140 O ALA A 12 7.435 1.630 -9.461 1.00 51.13 O ATOM 141 CB ALA A 12 6.458 4.751 -10.189 1.00 14.10 C ATOM 0 H ALA A 12 6.836 4.468 -12.604 1.00 73.51 H new ATOM 0 HA ALA A 12 8.361 3.785 -10.332 1.00 20.30 H new ATOM 0 HB1 ALA A 12 6.401 4.660 -9.104 1.00 14.10 H new ATOM 0 HB2 ALA A 12 6.867 5.727 -10.450 1.00 14.10 H new ATOM 0 HB3 ALA A 12 5.460 4.650 -10.615 1.00 14.10 H new ATOM 146 N ASN A 13 5.750 1.853 -10.934 1.00 53.34 N ATOM 147 CA ASN A 13 5.159 0.557 -10.622 1.00 14.34 C ATOM 148 C ASN A 13 5.978 -0.576 -11.232 1.00 51.20 C ATOM 149 O ASN A 13 5.988 -1.695 -10.719 1.00 0.43 O ATOM 150 CB ASN A 13 3.718 0.493 -11.134 1.00 2.43 C ATOM 151 CG ASN A 13 3.645 0.203 -12.620 1.00 64.33 C ATOM 152 OD1 ASN A 13 3.473 -0.945 -13.032 1.00 14.40 O ATOM 153 ND2 ASN A 13 3.778 1.244 -13.434 1.00 34.03 N ATOM 0 H ASN A 13 5.251 2.383 -11.649 1.00 53.34 H new ATOM 0 HA ASN A 13 5.158 0.438 -9.539 1.00 14.34 H new ATOM 0 HB2 ASN A 13 3.176 -0.279 -10.589 1.00 2.43 H new ATOM 0 HB3 ASN A 13 3.219 1.440 -10.926 1.00 2.43 H new ATOM 0 HD21 ASN A 13 3.739 1.110 -14.444 1.00 34.03 H new ATOM 0 HD22 ASN A 13 3.919 2.178 -13.049 1.00 34.03 H new ATOM 160 N SER A 14 6.664 -0.277 -12.331 1.00 21.34 N ATOM 161 CA SER A 14 7.484 -1.271 -13.013 1.00 61.23 C ATOM 162 C SER A 14 8.452 -1.938 -12.040 1.00 74.33 C ATOM 163 O SER A 14 8.718 -3.137 -12.135 1.00 14.00 O ATOM 164 CB SER A 14 8.262 -0.621 -14.159 1.00 24.31 C ATOM 165 OG SER A 14 7.743 -1.016 -15.417 1.00 14.12 O ATOM 0 H SER A 14 6.668 0.645 -12.767 1.00 21.34 H new ATOM 0 HA SER A 14 6.822 -2.035 -13.420 1.00 61.23 H new ATOM 0 HB2 SER A 14 8.213 0.464 -14.066 1.00 24.31 H new ATOM 0 HB3 SER A 14 9.314 -0.899 -14.092 1.00 24.31 H new ATOM 0 HG SER A 14 7.068 -0.369 -15.710 1.00 14.12 H new ATOM 171 N HIS A 15 8.976 -1.153 -11.105 1.00 15.15 N ATOM 172 CA HIS A 15 9.914 -1.666 -10.113 1.00 34.43 C ATOM 173 C HIS A 15 9.193 -2.019 -8.815 1.00 20.11 C ATOM 174 O HIS A 15 9.205 -3.170 -8.380 1.00 45.21 O ATOM 175 CB HIS A 15 11.011 -0.638 -9.837 1.00 51.11 C ATOM 176 CG HIS A 15 12.374 -1.241 -9.689 1.00 33.21 C ATOM 177 ND1 HIS A 15 13.332 -1.187 -10.679 1.00 22.53 N ATOM 178 CD2 HIS A 15 12.937 -1.913 -8.657 1.00 43.54 C ATOM 179 CE1 HIS A 15 14.426 -1.801 -10.263 1.00 72.22 C ATOM 180 NE2 HIS A 15 14.212 -2.250 -9.039 1.00 45.24 N ATOM 0 H HIS A 15 8.767 -0.159 -11.013 1.00 15.15 H new ATOM 0 HA HIS A 15 10.369 -2.572 -10.514 1.00 34.43 H new ATOM 0 HB2 HIS A 15 11.030 0.088 -10.650 1.00 51.11 H new ATOM 0 HB3 HIS A 15 10.764 -0.091 -8.927 1.00 51.11 H new ATOM 0 HD2 HIS A 15 12.470 -2.141 -7.710 1.00 43.54 H new ATOM 0 HE1 HIS A 15 15.339 -1.916 -10.828 1.00 72.22 H new ATOM 0 HE2 HIS A 15 14.885 -2.764 -8.470 1.00 45.24 H new ATOM 188 N ASN A 16 8.567 -1.020 -8.201 1.00 73.41 N ATOM 189 CA ASN A 16 7.842 -1.225 -6.952 1.00 71.42 C ATOM 190 C ASN A 16 8.722 -1.926 -5.922 1.00 34.44 C ATOM 191 O ASN A 16 9.928 -2.069 -6.115 1.00 64.52 O ATOM 192 CB ASN A 16 6.576 -2.047 -7.202 1.00 72.21 C ATOM 193 CG ASN A 16 5.412 -1.591 -6.343 1.00 71.44 C ATOM 194 OD1 ASN A 16 5.087 -2.219 -5.335 1.00 53.32 O ATOM 195 ND2 ASN A 16 4.778 -0.494 -6.741 1.00 31.24 N ATOM 0 H ASN A 16 8.547 -0.061 -8.548 1.00 73.41 H new ATOM 0 HA ASN A 16 7.561 -0.248 -6.559 1.00 71.42 H new ATOM 0 HB2 ASN A 16 6.299 -1.972 -8.254 1.00 72.21 H new ATOM 0 HB3 ASN A 16 6.783 -3.098 -7.001 1.00 72.21 H new ATOM 0 HD21 ASN A 16 3.986 -0.139 -6.204 1.00 31.24 H new ATOM 0 HD22 ASN A 16 5.083 -0.006 -7.583 1.00 31.24 H new ATOM 201 N ALA A 17 8.108 -2.362 -4.826 1.00 71.12 N ATOM 202 CA ALA A 17 8.834 -3.050 -3.766 1.00 70.53 C ATOM 203 C ALA A 17 7.874 -3.720 -2.788 1.00 41.35 C ATOM 204 O ALA A 17 7.817 -4.945 -2.701 1.00 34.54 O ATOM 205 CB ALA A 17 9.745 -2.077 -3.032 1.00 73.44 C ATOM 0 H ALA A 17 7.110 -2.251 -4.650 1.00 71.12 H new ATOM 0 HA ALA A 17 9.445 -3.827 -4.224 1.00 70.53 H new ATOM 0 HB1 ALA A 17 10.281 -2.605 -2.243 1.00 73.44 H new ATOM 0 HB2 ALA A 17 10.461 -1.649 -3.734 1.00 73.44 H new ATOM 0 HB3 ALA A 17 9.146 -1.279 -2.593 1.00 73.44 H new ATOM 211 N GLY A 18 7.122 -2.906 -2.054 1.00 13.21 N ATOM 212 CA GLY A 18 6.175 -3.438 -1.091 1.00 40.23 C ATOM 213 C GLY A 18 5.850 -2.448 0.010 1.00 72.12 C ATOM 214 O GLY A 18 6.531 -1.438 0.187 1.00 23.34 O ATOM 0 H GLY A 18 7.151 -1.888 -2.109 1.00 13.21 H new ATOM 0 HA2 GLY A 18 5.256 -3.718 -1.606 1.00 40.23 H new ATOM 0 HA3 GLY A 18 6.583 -4.347 -0.649 1.00 40.23 H new ATOM 218 N PRO A 19 4.784 -2.734 0.772 1.00 73.11 N ATOM 219 CA PRO A 19 4.344 -1.873 1.874 1.00 43.22 C ATOM 220 C PRO A 19 5.314 -1.896 3.050 1.00 23.41 C ATOM 221 O PRO A 19 5.277 -1.022 3.915 1.00 33.13 O ATOM 222 CB PRO A 19 2.997 -2.475 2.280 1.00 60.55 C ATOM 223 CG PRO A 19 3.078 -3.902 1.859 1.00 23.42 C ATOM 224 CD PRO A 19 3.925 -3.921 0.617 1.00 44.41 C ATOM 0 HA PRO A 19 4.285 -0.827 1.575 1.00 43.22 H new ATOM 0 HB2 PRO A 19 2.832 -2.388 3.354 1.00 60.55 H new ATOM 0 HB3 PRO A 19 2.170 -1.963 1.788 1.00 60.55 H new ATOM 0 HG2 PRO A 19 3.522 -4.515 2.643 1.00 23.42 H new ATOM 0 HG3 PRO A 19 2.086 -4.307 1.661 1.00 23.42 H new ATOM 0 HD2 PRO A 19 4.513 -4.836 0.545 1.00 44.41 H new ATOM 0 HD3 PRO A 19 3.317 -3.862 -0.285 1.00 44.41 H new ATOM 232 N ALA A 20 6.183 -2.902 3.075 1.00 34.22 N ATOM 233 CA ALA A 20 7.164 -3.038 4.144 1.00 1.42 C ATOM 234 C ALA A 20 8.544 -2.581 3.683 1.00 1.24 C ATOM 235 O ALA A 20 9.378 -2.177 4.494 1.00 12.44 O ATOM 236 CB ALA A 20 7.218 -4.478 4.632 1.00 43.14 C ATOM 0 H ALA A 20 6.227 -3.635 2.367 1.00 34.22 H new ATOM 0 HA ALA A 20 6.855 -2.398 4.971 1.00 1.42 H new ATOM 0 HB1 ALA A 20 7.955 -4.564 5.430 1.00 43.14 H new ATOM 0 HB2 ALA A 20 6.238 -4.771 5.009 1.00 43.14 H new ATOM 0 HB3 ALA A 20 7.499 -5.132 3.806 1.00 43.14 H new ATOM 242 N TYR A 21 8.779 -2.648 2.378 1.00 70.32 N ATOM 243 CA TYR A 21 10.060 -2.244 1.810 1.00 73.53 C ATOM 244 C TYR A 21 9.949 -0.883 1.130 1.00 61.22 C ATOM 245 O TYR A 21 8.987 -0.611 0.410 1.00 23.44 O ATOM 246 CB TYR A 21 10.549 -3.290 0.806 1.00 33.11 C ATOM 247 CG TYR A 21 10.597 -4.693 1.368 1.00 4.24 C ATOM 248 CD1 TYR A 21 9.466 -5.499 1.376 1.00 55.11 C ATOM 249 CD2 TYR A 21 11.774 -5.212 1.893 1.00 5.20 C ATOM 250 CE1 TYR A 21 9.505 -6.781 1.889 1.00 11.12 C ATOM 251 CE2 TYR A 21 11.824 -6.493 2.407 1.00 75.10 C ATOM 252 CZ TYR A 21 10.686 -7.274 2.403 1.00 3.40 C ATOM 253 OH TYR A 21 10.731 -8.550 2.915 1.00 13.14 O ATOM 0 H TYR A 21 8.099 -2.978 1.693 1.00 70.32 H new ATOM 0 HA TYR A 21 10.781 -2.166 2.624 1.00 73.53 H new ATOM 0 HB2 TYR A 21 9.894 -3.279 -0.065 1.00 33.11 H new ATOM 0 HB3 TYR A 21 11.545 -3.012 0.460 1.00 33.11 H new ATOM 0 HD1 TYR A 21 8.539 -5.117 0.974 1.00 55.11 H new ATOM 0 HD2 TYR A 21 12.666 -4.603 1.899 1.00 5.20 H new ATOM 0 HE1 TYR A 21 8.616 -7.394 1.888 1.00 11.12 H new ATOM 0 HE2 TYR A 21 12.748 -6.881 2.810 1.00 75.10 H new ATOM 0 HH TYR A 21 11.637 -8.742 3.235 1.00 13.14 H new ATOM 263 N CYS A 22 10.941 -0.031 1.362 1.00 4.34 N ATOM 264 CA CYS A 22 10.958 1.303 0.774 1.00 64.13 C ATOM 265 C CYS A 22 12.015 1.400 -0.323 1.00 74.24 C ATOM 266 O CYS A 22 13.139 0.925 -0.162 1.00 32.42 O ATOM 267 CB CYS A 22 11.228 2.355 1.851 1.00 42.31 C ATOM 268 SG CYS A 22 9.960 2.425 3.156 1.00 14.24 S ATOM 0 H CYS A 22 11.745 -0.241 1.954 1.00 4.34 H new ATOM 0 HA CYS A 22 9.980 1.490 0.330 1.00 64.13 H new ATOM 0 HB2 CYS A 22 12.195 2.150 2.310 1.00 42.31 H new ATOM 0 HB3 CYS A 22 11.301 3.334 1.377 1.00 42.31 H new ATOM 273 N VAL A 23 11.645 2.019 -1.440 1.00 71.01 N ATOM 274 CA VAL A 23 12.560 2.180 -2.564 1.00 31.02 C ATOM 275 C VAL A 23 12.420 3.562 -3.193 1.00 23.25 C ATOM 276 O VAL A 23 11.353 3.927 -3.683 1.00 12.31 O ATOM 277 CB VAL A 23 12.316 1.109 -3.644 1.00 50.50 C ATOM 278 CG1 VAL A 23 13.283 1.291 -4.804 1.00 22.12 C ATOM 279 CG2 VAL A 23 12.440 -0.285 -3.049 1.00 74.10 C ATOM 0 H VAL A 23 10.718 2.417 -1.591 1.00 71.01 H new ATOM 0 HA VAL A 23 13.570 2.064 -2.170 1.00 31.02 H new ATOM 0 HB VAL A 23 11.302 1.227 -4.026 1.00 50.50 H new ATOM 0 HG11 VAL A 23 13.096 0.526 -5.557 1.00 22.12 H new ATOM 0 HG12 VAL A 23 13.140 2.277 -5.246 1.00 22.12 H new ATOM 0 HG13 VAL A 23 14.307 1.201 -4.442 1.00 22.12 H new ATOM 0 HG21 VAL A 23 12.265 -1.029 -3.826 1.00 74.10 H new ATOM 0 HG22 VAL A 23 13.441 -0.418 -2.639 1.00 74.10 H new ATOM 0 HG23 VAL A 23 11.703 -0.409 -2.255 1.00 74.10 H new ATOM 289 N GLY A 24 13.508 4.327 -3.175 1.00 33.22 N ATOM 290 CA GLY A 24 13.486 5.660 -3.747 1.00 12.54 C ATOM 291 C GLY A 24 14.333 5.768 -4.999 1.00 4.43 C ATOM 292 O GLY A 24 15.551 5.932 -4.920 1.00 41.51 O ATOM 0 H GLY A 24 14.403 4.047 -2.775 1.00 33.22 H new ATOM 0 HA2 GLY A 24 12.458 5.934 -3.983 1.00 12.54 H new ATOM 0 HA3 GLY A 24 13.844 6.375 -3.007 1.00 12.54 H new ATOM 296 N TYR A 25 13.690 5.675 -6.157 1.00 35.33 N ATOM 297 CA TYR A 25 14.393 5.759 -7.431 1.00 72.32 C ATOM 298 C TYR A 25 15.022 7.136 -7.616 1.00 42.13 C ATOM 299 O TYR A 25 14.321 8.138 -7.758 1.00 1.52 O ATOM 300 CB TYR A 25 13.435 5.464 -8.587 1.00 32.04 C ATOM 301 CG TYR A 25 14.079 4.716 -9.732 1.00 22.34 C ATOM 302 CD1 TYR A 25 14.133 5.268 -11.005 1.00 52.15 C ATOM 303 CD2 TYR A 25 14.633 3.456 -9.540 1.00 44.21 C ATOM 304 CE1 TYR A 25 14.720 4.588 -12.055 1.00 32.01 C ATOM 305 CE2 TYR A 25 15.224 2.769 -10.583 1.00 52.52 C ATOM 306 CZ TYR A 25 15.264 3.339 -11.839 1.00 3.33 C ATOM 307 OH TYR A 25 15.850 2.658 -12.881 1.00 22.23 O ATOM 0 H TYR A 25 12.682 5.541 -6.240 1.00 35.33 H new ATOM 0 HA TYR A 25 15.188 5.014 -7.428 1.00 72.32 H new ATOM 0 HB2 TYR A 25 12.594 4.881 -8.211 1.00 32.04 H new ATOM 0 HB3 TYR A 25 13.030 6.404 -8.961 1.00 32.04 H new ATOM 0 HD1 TYR A 25 13.709 6.246 -11.178 1.00 52.15 H new ATOM 0 HD2 TYR A 25 14.601 3.006 -8.559 1.00 44.21 H new ATOM 0 HE1 TYR A 25 14.753 5.032 -13.039 1.00 32.01 H new ATOM 0 HE2 TYR A 25 15.652 1.792 -10.416 1.00 52.52 H new ATOM 0 HH TYR A 25 16.185 1.795 -12.560 1.00 22.23 H new ATOM 317 N CYS A 26 16.350 7.177 -7.615 1.00 4.41 N ATOM 318 CA CYS A 26 17.077 8.430 -7.783 1.00 22.13 C ATOM 319 C CYS A 26 18.093 8.322 -8.917 1.00 34.13 C ATOM 320 O CYS A 26 18.998 7.490 -8.876 1.00 41.13 O ATOM 321 CB CYS A 26 17.787 8.810 -6.482 1.00 24.10 C ATOM 322 SG CYS A 26 16.664 9.091 -5.076 1.00 33.11 S ATOM 0 H CYS A 26 16.945 6.357 -7.500 1.00 4.41 H new ATOM 0 HA CYS A 26 16.357 9.208 -8.037 1.00 22.13 H new ATOM 0 HB2 CYS A 26 18.489 8.019 -6.220 1.00 24.10 H new ATOM 0 HB3 CYS A 26 18.373 9.713 -6.651 1.00 24.10 H new ATOM 327 N GLY A 27 17.934 9.170 -9.928 1.00 44.34 N ATOM 328 CA GLY A 27 18.844 9.154 -11.059 1.00 51.21 C ATOM 329 C GLY A 27 18.956 10.508 -11.733 1.00 34.44 C ATOM 330 O GLY A 27 17.946 11.141 -12.038 1.00 45.23 O ATOM 0 H GLY A 27 17.192 9.868 -9.985 1.00 44.34 H new ATOM 0 HA2 GLY A 27 19.831 8.836 -10.723 1.00 51.21 H new ATOM 0 HA3 GLY A 27 18.502 8.417 -11.786 1.00 51.21 H new ATOM 334 N ASN A 28 20.187 10.952 -11.963 1.00 13.42 N ATOM 335 CA ASN A 28 20.427 12.241 -12.602 1.00 74.04 C ATOM 336 C ASN A 28 19.849 13.379 -11.767 1.00 13.12 C ATOM 337 O ASN A 28 19.287 14.333 -12.303 1.00 44.31 O ATOM 338 CB ASN A 28 19.813 12.260 -14.004 1.00 44.11 C ATOM 339 CG ASN A 28 20.202 11.044 -14.822 1.00 23.31 C ATOM 340 OD1 ASN A 28 21.200 10.382 -14.535 1.00 31.13 O ATOM 341 ND2 ASN A 28 19.414 10.744 -15.848 1.00 20.03 N ATOM 0 H ASN A 28 21.033 10.439 -11.717 1.00 13.42 H new ATOM 0 HA ASN A 28 21.505 12.384 -12.681 1.00 74.04 H new ATOM 0 HB2 ASN A 28 18.727 12.307 -13.922 1.00 44.11 H new ATOM 0 HB3 ASN A 28 20.132 13.162 -14.525 1.00 44.11 H new ATOM 0 HD21 ASN A 28 19.626 9.937 -16.435 1.00 20.03 H new ATOM 0 HD22 ASN A 28 18.597 11.321 -16.049 1.00 20.03 H new ATOM 348 N ASN A 29 19.991 13.270 -10.450 1.00 1.42 N ATOM 349 CA ASN A 29 19.483 14.290 -9.539 1.00 44.33 C ATOM 350 C ASN A 29 20.501 14.598 -8.445 1.00 43.45 C ATOM 351 O ASN A 29 20.926 15.741 -8.282 1.00 13.51 O ATOM 352 CB ASN A 29 18.166 13.832 -8.911 1.00 13.30 C ATOM 353 CG ASN A 29 17.268 13.121 -9.905 1.00 31.44 C ATOM 354 OD1 ASN A 29 16.826 11.920 -9.548 1.00 5.33 O flip ATOM 355 ND2 ASN A 29 16.975 13.644 -10.980 1.00 53.31 N flip ATOM 0 H ASN A 29 20.453 12.486 -9.990 1.00 1.42 H new ATOM 0 HA ASN A 29 19.307 15.199 -10.113 1.00 44.33 H new ATOM 0 HB2 ASN A 29 18.378 13.165 -8.075 1.00 13.30 H new ATOM 0 HB3 ASN A 29 17.641 14.696 -8.504 1.00 13.30 H new ATOM 0 HD21 ASN A 29 17.337 14.569 -11.213 1.00 53.31 H new ATOM 0 HD22 ASN A 29 16.370 13.153 -11.638 1.00 53.31 H new ATOM 362 N GLY A 30 20.890 13.569 -7.699 1.00 35.04 N ATOM 363 CA GLY A 30 21.855 13.750 -6.630 1.00 72.12 C ATOM 364 C GLY A 30 21.505 12.950 -5.391 1.00 53.20 C ATOM 365 O GLY A 30 20.605 12.111 -5.419 1.00 35.24 O ATOM 0 H GLY A 30 20.554 12.613 -7.816 1.00 35.04 H new ATOM 0 HA2 GLY A 30 22.843 13.454 -6.983 1.00 72.12 H new ATOM 0 HA3 GLY A 30 21.912 14.807 -6.372 1.00 72.12 H new ATOM 369 N VAL A 31 22.219 13.209 -4.300 1.00 70.12 N ATOM 370 CA VAL A 31 21.980 12.506 -3.045 1.00 54.42 C ATOM 371 C VAL A 31 20.689 12.981 -2.388 1.00 34.25 C ATOM 372 O VAL A 31 19.895 12.176 -1.901 1.00 74.50 O ATOM 373 CB VAL A 31 23.147 12.703 -2.060 1.00 41.51 C ATOM 374 CG1 VAL A 31 22.901 11.923 -0.778 1.00 4.33 C ATOM 375 CG2 VAL A 31 24.462 12.288 -2.703 1.00 12.20 C ATOM 0 H VAL A 31 22.968 13.901 -4.260 1.00 70.12 H new ATOM 0 HA VAL A 31 21.894 11.447 -3.286 1.00 54.42 H new ATOM 0 HB VAL A 31 23.211 13.761 -1.806 1.00 41.51 H new ATOM 0 HG11 VAL A 31 23.736 12.074 -0.094 1.00 4.33 H new ATOM 0 HG12 VAL A 31 21.981 12.273 -0.310 1.00 4.33 H new ATOM 0 HG13 VAL A 31 22.809 10.862 -1.010 1.00 4.33 H new ATOM 0 HG21 VAL A 31 25.276 12.434 -1.993 1.00 12.20 H new ATOM 0 HG22 VAL A 31 24.412 11.237 -2.987 1.00 12.20 H new ATOM 0 HG23 VAL A 31 24.641 12.896 -3.590 1.00 12.20 H new ATOM 385 N VAL A 32 20.484 14.294 -2.377 1.00 3.34 N ATOM 386 CA VAL A 32 19.288 14.877 -1.780 1.00 44.01 C ATOM 387 C VAL A 32 18.026 14.223 -2.329 1.00 74.31 C ATOM 388 O VAL A 32 17.196 13.716 -1.573 1.00 61.53 O ATOM 389 CB VAL A 32 19.218 16.395 -2.032 1.00 60.12 C ATOM 390 CG1 VAL A 32 17.955 16.980 -1.418 1.00 44.33 C ATOM 391 CG2 VAL A 32 20.457 17.084 -1.482 1.00 24.04 C ATOM 0 H VAL A 32 21.131 14.975 -2.775 1.00 3.34 H new ATOM 0 HA VAL A 32 19.350 14.697 -0.707 1.00 44.01 H new ATOM 0 HB VAL A 32 19.183 16.566 -3.108 1.00 60.12 H new ATOM 0 HG11 VAL A 32 17.922 18.053 -1.606 1.00 44.33 H new ATOM 0 HG12 VAL A 32 17.080 16.507 -1.865 1.00 44.33 H new ATOM 0 HG13 VAL A 32 17.956 16.800 -0.343 1.00 44.33 H new ATOM 0 HG21 VAL A 32 20.390 18.156 -1.669 1.00 24.04 H new ATOM 0 HG22 VAL A 32 20.526 16.906 -0.409 1.00 24.04 H new ATOM 0 HG23 VAL A 32 21.344 16.684 -1.974 1.00 24.04 H new ATOM 401 N THR A 33 17.885 14.237 -3.651 1.00 63.41 N ATOM 402 CA THR A 33 16.723 13.645 -4.303 1.00 4.34 C ATOM 403 C THR A 33 16.564 12.179 -3.918 1.00 64.20 C ATOM 404 O THR A 33 15.465 11.727 -3.598 1.00 72.10 O ATOM 405 CB THR A 33 16.823 13.754 -5.836 1.00 0.21 C ATOM 406 OG1 THR A 33 17.706 14.823 -6.195 1.00 23.43 O ATOM 407 CG2 THR A 33 15.453 13.994 -6.451 1.00 73.15 C ATOM 0 H THR A 33 18.562 14.652 -4.292 1.00 63.41 H new ATOM 0 HA THR A 33 15.851 14.203 -3.963 1.00 4.34 H new ATOM 0 HB THR A 33 17.217 12.813 -6.220 1.00 0.21 H new ATOM 0 HG1 THR A 33 17.189 15.556 -6.589 1.00 23.43 H new ATOM 0 HG21 THR A 33 15.548 14.068 -7.534 1.00 73.15 H new ATOM 0 HG22 THR A 33 14.791 13.165 -6.200 1.00 73.15 H new ATOM 0 HG23 THR A 33 15.036 14.922 -6.060 1.00 73.15 H new ATOM 415 N ARG A 34 17.669 11.440 -3.951 1.00 12.23 N ATOM 416 CA ARG A 34 17.651 10.024 -3.606 1.00 21.22 C ATOM 417 C ARG A 34 16.987 9.803 -2.250 1.00 20.31 C ATOM 418 O ARG A 34 16.383 8.759 -2.007 1.00 12.24 O ATOM 419 CB ARG A 34 19.075 9.464 -3.586 1.00 13.23 C ATOM 420 CG ARG A 34 19.167 8.055 -3.023 1.00 4.32 C ATOM 421 CD ARG A 34 19.821 8.046 -1.650 1.00 64.20 C ATOM 422 NE ARG A 34 21.241 7.709 -1.722 1.00 52.52 N ATOM 423 CZ ARG A 34 22.071 7.802 -0.690 1.00 23.54 C ATOM 424 NH1 ARG A 34 23.350 7.477 -0.834 1.00 12.20 N ATOM 425 NH2 ARG A 34 21.626 8.217 0.488 1.00 23.13 N ATOM 0 H ARG A 34 18.587 11.799 -4.213 1.00 12.23 H new ATOM 0 HA ARG A 34 17.072 9.498 -4.365 1.00 21.22 H new ATOM 0 HB2 ARG A 34 19.472 9.467 -4.601 1.00 13.23 H new ATOM 0 HB3 ARG A 34 19.708 10.125 -2.994 1.00 13.23 H new ATOM 0 HG2 ARG A 34 18.168 7.623 -2.955 1.00 4.32 H new ATOM 0 HG3 ARG A 34 19.740 7.426 -3.704 1.00 4.32 H new ATOM 0 HD2 ARG A 34 19.704 9.025 -1.186 1.00 64.20 H new ATOM 0 HD3 ARG A 34 19.310 7.327 -1.010 1.00 64.20 H new ATOM 0 HE ARG A 34 21.615 7.385 -2.614 1.00 52.52 H new ATOM 0 HH11 ARG A 34 23.696 7.156 -1.738 1.00 12.20 H new ATOM 0 HH12 ARG A 34 23.987 7.549 -0.041 1.00 12.20 H new ATOM 0 HH21 ARG A 34 20.644 8.466 0.603 1.00 23.13 H new ATOM 0 HH22 ARG A 34 22.266 8.287 1.279 1.00 23.13 H new ATOM 438 N ASN A 35 17.105 10.793 -1.371 1.00 33.53 N ATOM 439 CA ASN A 35 16.517 10.706 -0.039 1.00 32.32 C ATOM 440 C ASN A 35 15.041 11.092 -0.069 1.00 43.23 C ATOM 441 O ASN A 35 14.202 10.426 0.536 1.00 41.10 O ATOM 442 CB ASN A 35 17.273 11.612 0.935 1.00 31.31 C ATOM 443 CG ASN A 35 18.714 11.181 1.125 1.00 24.32 C ATOM 444 OD1 ASN A 35 19.644 12.086 0.844 1.00 42.44 O flip ATOM 445 ND2 ASN A 35 18.988 10.047 1.521 1.00 64.12 N flip ATOM 0 H ASN A 35 17.602 11.664 -1.557 1.00 33.53 H new ATOM 0 HA ASN A 35 16.597 9.673 0.299 1.00 32.32 H new ATOM 0 HB2 ASN A 35 17.249 12.637 0.566 1.00 31.31 H new ATOM 0 HB3 ASN A 35 16.765 11.608 1.899 1.00 31.31 H new ATOM 0 HD21 ASN A 35 18.241 9.384 1.725 1.00 64.12 H new ATOM 0 HD22 ASN A 35 19.962 9.772 1.645 1.00 64.12 H new ATOM 452 N ALA A 36 14.733 12.173 -0.779 1.00 32.21 N ATOM 453 CA ALA A 36 13.359 12.647 -0.891 1.00 31.32 C ATOM 454 C ALA A 36 12.429 11.531 -1.356 1.00 24.35 C ATOM 455 O ALA A 36 11.344 11.346 -0.807 1.00 72.13 O ATOM 456 CB ALA A 36 13.285 13.830 -1.845 1.00 33.42 C ATOM 0 H ALA A 36 15.416 12.737 -1.285 1.00 32.21 H new ATOM 0 HA ALA A 36 13.031 12.970 0.097 1.00 31.32 H new ATOM 0 HB1 ALA A 36 12.253 14.174 -1.919 1.00 33.42 H new ATOM 0 HB2 ALA A 36 13.911 14.640 -1.470 1.00 33.42 H new ATOM 0 HB3 ALA A 36 13.638 13.525 -2.830 1.00 33.42 H new ATOM 462 N ASN A 37 12.863 10.790 -2.370 1.00 61.32 N ATOM 463 CA ASN A 37 12.068 9.692 -2.910 1.00 4.25 C ATOM 464 C ASN A 37 11.880 8.594 -1.868 1.00 32.14 C ATOM 465 O ASN A 37 10.758 8.165 -1.600 1.00 21.54 O ATOM 466 CB ASN A 37 12.738 9.116 -4.159 1.00 10.12 C ATOM 467 CG ASN A 37 12.568 10.012 -5.371 1.00 24.42 C ATOM 468 OD1 ASN A 37 12.787 11.221 -5.298 1.00 65.14 O ATOM 469 ND2 ASN A 37 12.176 9.420 -6.493 1.00 41.01 N ATOM 0 H ASN A 37 13.760 10.929 -2.835 1.00 61.32 H new ATOM 0 HA ASN A 37 11.088 10.084 -3.180 1.00 4.25 H new ATOM 0 HB2 ASN A 37 13.801 8.971 -3.964 1.00 10.12 H new ATOM 0 HB3 ASN A 37 12.316 8.134 -4.374 1.00 10.12 H new ATOM 0 HD21 ASN A 37 12.045 9.971 -7.341 1.00 41.01 H new ATOM 0 HD22 ASN A 37 12.006 8.414 -6.507 1.00 41.01 H new ATOM 476 N ALA A 38 12.985 8.144 -1.283 1.00 4.31 N ATOM 477 CA ALA A 38 12.942 7.098 -0.269 1.00 10.43 C ATOM 478 C ALA A 38 12.050 7.503 0.900 1.00 53.43 C ATOM 479 O ALA A 38 11.501 6.652 1.598 1.00 51.01 O ATOM 480 CB ALA A 38 14.347 6.781 0.223 1.00 54.13 C ATOM 0 H ALA A 38 13.922 8.488 -1.494 1.00 4.31 H new ATOM 0 HA ALA A 38 12.517 6.203 -0.724 1.00 10.43 H new ATOM 0 HB1 ALA A 38 14.299 5.998 0.980 1.00 54.13 H new ATOM 0 HB2 ALA A 38 14.957 6.440 -0.613 1.00 54.13 H new ATOM 0 HB3 ALA A 38 14.792 7.677 0.655 1.00 54.13 H new ATOM 486 N ASN A 39 11.910 8.809 1.107 1.00 60.21 N ATOM 487 CA ASN A 39 11.085 9.326 2.192 1.00 11.43 C ATOM 488 C ASN A 39 9.604 9.097 1.907 1.00 71.31 C ATOM 489 O ASN A 39 8.810 8.880 2.823 1.00 63.22 O ATOM 490 CB ASN A 39 11.351 10.819 2.396 1.00 50.43 C ATOM 491 CG ASN A 39 12.338 11.083 3.517 1.00 52.34 C ATOM 492 OD1 ASN A 39 12.342 10.387 4.532 1.00 61.23 O ATOM 493 ND2 ASN A 39 13.180 12.094 3.337 1.00 24.10 N ATOM 0 H ASN A 39 12.357 9.528 0.538 1.00 60.21 H new ATOM 0 HA ASN A 39 11.349 8.788 3.103 1.00 11.43 H new ATOM 0 HB2 ASN A 39 11.735 11.247 1.470 1.00 50.43 H new ATOM 0 HB3 ASN A 39 10.411 11.326 2.616 1.00 50.43 H new ATOM 0 HD21 ASN A 39 13.866 12.320 4.057 1.00 24.10 H new ATOM 0 HD22 ASN A 39 13.140 12.644 2.479 1.00 24.10 H new ATOM 500 N VAL A 40 9.238 9.145 0.630 1.00 44.42 N ATOM 501 CA VAL A 40 7.853 8.941 0.223 1.00 64.14 C ATOM 502 C VAL A 40 7.486 7.462 0.247 1.00 61.50 C ATOM 503 O VAL A 40 6.360 7.097 0.582 1.00 33.45 O ATOM 504 CB VAL A 40 7.595 9.500 -1.189 1.00 61.43 C ATOM 505 CG1 VAL A 40 6.151 9.259 -1.603 1.00 64.22 C ATOM 506 CG2 VAL A 40 7.935 10.981 -1.246 1.00 14.42 C ATOM 0 H VAL A 40 9.882 9.323 -0.141 1.00 44.42 H new ATOM 0 HA VAL A 40 7.230 9.479 0.938 1.00 64.14 H new ATOM 0 HB VAL A 40 8.242 8.975 -1.892 1.00 61.43 H new ATOM 0 HG11 VAL A 40 5.987 9.661 -2.603 1.00 64.22 H new ATOM 0 HG12 VAL A 40 5.947 8.188 -1.604 1.00 64.22 H new ATOM 0 HG13 VAL A 40 5.483 9.755 -0.899 1.00 64.22 H new ATOM 0 HG21 VAL A 40 7.747 11.359 -2.251 1.00 14.42 H new ATOM 0 HG22 VAL A 40 7.316 11.524 -0.532 1.00 14.42 H new ATOM 0 HG23 VAL A 40 8.986 11.123 -0.996 1.00 14.42 H new ATOM 516 N ALA A 41 8.445 6.613 -0.111 1.00 11.54 N ATOM 517 CA ALA A 41 8.223 5.173 -0.127 1.00 63.14 C ATOM 518 C ALA A 41 8.321 4.586 1.277 1.00 65.04 C ATOM 519 O ALA A 41 7.424 3.873 1.727 1.00 25.10 O ATOM 520 CB ALA A 41 9.221 4.496 -1.055 1.00 43.34 C ATOM 0 H ALA A 41 9.383 6.898 -0.394 1.00 11.54 H new ATOM 0 HA ALA A 41 7.215 4.990 -0.499 1.00 63.14 H new ATOM 0 HB1 ALA A 41 9.044 3.420 -1.057 1.00 43.34 H new ATOM 0 HB2 ALA A 41 9.100 4.886 -2.066 1.00 43.34 H new ATOM 0 HB3 ALA A 41 10.235 4.696 -0.707 1.00 43.34 H new ATOM 526 N LYS A 42 9.417 4.890 1.964 1.00 30.45 N ATOM 527 CA LYS A 42 9.633 4.393 3.318 1.00 22.12 C ATOM 528 C LYS A 42 8.431 4.695 4.207 1.00 72.20 C ATOM 529 O LYS A 42 8.136 3.952 5.144 1.00 11.32 O ATOM 530 CB LYS A 42 10.894 5.019 3.918 1.00 41.20 C ATOM 531 CG LYS A 42 11.074 4.726 5.397 1.00 24.13 C ATOM 532 CD LYS A 42 10.640 5.902 6.256 1.00 73.20 C ATOM 533 CE LYS A 42 10.690 5.559 7.737 1.00 4.20 C ATOM 534 NZ LYS A 42 11.603 6.467 8.485 1.00 25.13 N ATOM 0 H LYS A 42 10.169 5.478 1.606 1.00 30.45 H new ATOM 0 HA LYS A 42 9.761 3.312 3.265 1.00 22.12 H new ATOM 0 HB2 LYS A 42 11.765 4.652 3.375 1.00 41.20 H new ATOM 0 HB3 LYS A 42 10.858 6.099 3.772 1.00 41.20 H new ATOM 0 HG2 LYS A 42 10.494 3.844 5.667 1.00 24.13 H new ATOM 0 HG3 LYS A 42 12.120 4.494 5.598 1.00 24.13 H new ATOM 0 HD2 LYS A 42 11.286 6.757 6.057 1.00 73.20 H new ATOM 0 HD3 LYS A 42 9.627 6.198 5.984 1.00 73.20 H new ATOM 0 HE2 LYS A 42 9.687 5.624 8.159 1.00 4.20 H new ATOM 0 HE3 LYS A 42 11.022 4.528 7.860 1.00 4.20 H new ATOM 0 HZ1 LYS A 42 11.610 6.201 9.490 1.00 25.13 H new ATOM 0 HZ2 LYS A 42 12.565 6.387 8.099 1.00 25.13 H new ATOM 0 HZ3 LYS A 42 11.272 7.448 8.389 1.00 25.13 H new ATOM 547 N THR A 43 7.738 5.789 3.906 1.00 31.22 N ATOM 548 CA THR A 43 6.568 6.188 4.677 1.00 14.44 C ATOM 549 C THR A 43 5.299 5.554 4.120 1.00 72.52 C ATOM 550 O THR A 43 4.405 5.166 4.872 1.00 41.12 O ATOM 551 CB THR A 43 6.399 7.719 4.690 1.00 1.41 C ATOM 552 OG1 THR A 43 7.587 8.339 5.196 1.00 33.23 O ATOM 553 CG2 THR A 43 5.206 8.125 5.543 1.00 44.53 C ATOM 0 H THR A 43 7.967 6.414 3.133 1.00 31.22 H new ATOM 0 HA THR A 43 6.728 5.838 5.697 1.00 14.44 H new ATOM 0 HB THR A 43 6.224 8.052 3.667 1.00 1.41 H new ATOM 0 HG1 THR A 43 8.162 8.604 4.448 1.00 33.23 H new ATOM 0 HG21 THR A 43 5.107 9.210 5.537 1.00 44.53 H new ATOM 0 HG22 THR A 43 4.299 7.676 5.138 1.00 44.53 H new ATOM 0 HG23 THR A 43 5.356 7.780 6.566 1.00 44.53 H new ATOM 561 N ALA A 44 5.227 5.449 2.797 1.00 51.42 N ATOM 562 CA ALA A 44 4.068 4.859 2.139 1.00 61.32 C ATOM 563 C ALA A 44 4.008 3.354 2.379 1.00 23.01 C ATOM 564 O ALA A 44 3.166 2.870 3.136 1.00 23.33 O ATOM 565 CB ALA A 44 4.100 5.156 0.647 1.00 13.10 C ATOM 0 H ALA A 44 5.958 5.765 2.160 1.00 51.42 H new ATOM 0 HA ALA A 44 3.171 5.306 2.568 1.00 61.32 H new ATOM 0 HB1 ALA A 44 3.229 4.709 0.168 1.00 13.10 H new ATOM 0 HB2 ALA A 44 4.087 6.235 0.490 1.00 13.10 H new ATOM 0 HB3 ALA A 44 5.007 4.737 0.212 1.00 13.10 H new