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 6 SER OG : rot -59:sc= 0.574 USER MOD Set 1.2: A 29 ASN : amide:sc= 0 X(o=0.57,f=0.45) USER MOD Single : A 1 TRP N :NH3+ -151:sc= 0.314 (180deg=0.0337) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc=0.000785 USER MOD Single : A 13 ASN : amide:sc= -0.143 X(o=-0.14,f=-0.093) 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= -0.349 K(o=-0.35,f=-2!) 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= -0.104 X(o=-0.1,f=-0.5) USER MOD Single : A 33 THR OG1 : rot -110:sc=-0.00871 USER MOD Single : A 35 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.4) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.551 F(o=-0.26,f=0.55) USER MOD Single : A 39 ASN : amide:sc= -0.399 K(o=-0.4,f=-5.3!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 96:sc= 0.825 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.340 -0.468 -0.011 1.00 10.54 N ATOM 2 CA TRP A 1 2.456 -0.524 -0.948 1.00 21.31 C ATOM 3 C TRP A 1 3.170 0.820 -1.026 1.00 42.51 C ATOM 4 O TRP A 1 2.535 1.874 -0.995 1.00 24.20 O ATOM 5 CB TRP A 1 1.963 -0.935 -2.336 1.00 75.11 C ATOM 6 CG TRP A 1 1.130 0.116 -3.006 1.00 32.14 C ATOM 7 CD1 TRP A 1 -0.207 0.334 -2.834 1.00 13.50 C ATOM 8 CD2 TRP A 1 1.579 1.090 -3.954 1.00 70.54 C ATOM 9 NE1 TRP A 1 -0.616 1.385 -3.619 1.00 55.40 N ATOM 10 CE2 TRP A 1 0.461 1.866 -4.315 1.00 53.42 C ATOM 11 CE3 TRP A 1 2.817 1.382 -4.533 1.00 0.15 C ATOM 12 CZ2 TRP A 1 0.546 2.914 -5.228 1.00 71.04 C ATOM 13 CZ3 TRP A 1 2.900 2.422 -5.439 1.00 31.12 C ATOM 14 CH2 TRP A 1 1.770 3.178 -5.779 1.00 44.21 C ATOM 0 H1 TRP A 1 1.185 -1.410 0.401 1.00 10.54 H new ATOM 0 H2 TRP A 1 1.557 0.210 0.747 1.00 10.54 H new ATOM 0 H3 TRP A 1 0.481 -0.164 -0.512 1.00 10.54 H new ATOM 0 HA TRP A 1 3.164 -1.269 -0.586 1.00 21.31 H new ATOM 0 HB2 TRP A 1 2.823 -1.163 -2.966 1.00 75.11 H new ATOM 0 HB3 TRP A 1 1.379 -1.851 -2.250 1.00 75.11 H new ATOM 0 HD1 TRP A 1 -0.848 -0.236 -2.178 1.00 13.50 H new ATOM 0 HE1 TRP A 1 -1.568 1.748 -3.674 1.00 55.40 H new ATOM 0 HE3 TRP A 1 3.693 0.805 -4.277 1.00 0.15 H new ATOM 0 HZ2 TRP A 1 -0.324 3.498 -5.492 1.00 71.04 H new ATOM 0 HZ3 TRP A 1 3.852 2.656 -5.893 1.00 31.12 H new ATOM 0 HH2 TRP A 1 1.867 3.985 -6.490 1.00 44.21 H new ATOM 25 N GLY A 2 4.495 0.777 -1.128 1.00 43.31 N ATOM 26 CA GLY A 2 5.273 2.000 -1.209 1.00 63.32 C ATOM 27 C GLY A 2 6.315 1.952 -2.309 1.00 61.12 C ATOM 28 O GLY A 2 7.413 1.431 -2.112 1.00 44.13 O ATOM 0 H GLY A 2 5.044 -0.083 -1.156 1.00 43.31 H new ATOM 0 HA2 GLY A 2 4.603 2.842 -1.384 1.00 63.32 H new ATOM 0 HA3 GLY A 2 5.766 2.177 -0.253 1.00 63.32 H new ATOM 32 N CYS A 3 5.971 2.495 -3.472 1.00 52.00 N ATOM 33 CA CYS A 3 6.883 2.511 -4.609 1.00 71.22 C ATOM 34 C CYS A 3 6.869 3.872 -5.299 1.00 32.01 C ATOM 35 O CYS A 3 5.854 4.285 -5.861 1.00 2.25 O ATOM 36 CB CYS A 3 6.504 1.416 -5.609 1.00 1.32 C ATOM 37 SG CYS A 3 7.815 0.185 -5.895 1.00 64.42 S ATOM 0 H CYS A 3 5.066 2.930 -3.652 1.00 52.00 H new ATOM 0 HA CYS A 3 7.890 2.322 -4.237 1.00 71.22 H new ATOM 0 HB2 CYS A 3 5.611 0.904 -5.250 1.00 1.32 H new ATOM 0 HB3 CYS A 3 6.244 1.881 -6.560 1.00 1.32 H new ATOM 42 N VAL A 4 8.003 4.565 -5.253 1.00 35.55 N ATOM 43 CA VAL A 4 8.122 5.878 -5.874 1.00 11.24 C ATOM 44 C VAL A 4 9.192 5.877 -6.960 1.00 13.42 C ATOM 45 O VAL A 4 10.162 5.122 -6.891 1.00 34.21 O ATOM 46 CB VAL A 4 8.463 6.962 -4.834 1.00 33.15 C ATOM 47 CG1 VAL A 4 9.849 6.728 -4.253 1.00 20.21 C ATOM 48 CG2 VAL A 4 8.363 8.347 -5.455 1.00 70.43 C ATOM 0 H VAL A 4 8.852 4.238 -4.792 1.00 35.55 H new ATOM 0 HA VAL A 4 7.154 6.106 -6.321 1.00 11.24 H new ATOM 0 HB VAL A 4 7.740 6.901 -4.021 1.00 33.15 H new ATOM 0 HG11 VAL A 4 10.072 7.504 -3.520 1.00 20.21 H new ATOM 0 HG12 VAL A 4 9.881 5.752 -3.769 1.00 20.21 H new ATOM 0 HG13 VAL A 4 10.589 6.761 -5.053 1.00 20.21 H new ATOM 0 HG21 VAL A 4 8.607 9.100 -4.706 1.00 70.43 H new ATOM 0 HG22 VAL A 4 9.062 8.424 -6.288 1.00 70.43 H new ATOM 0 HG23 VAL A 4 7.348 8.511 -5.817 1.00 70.43 H new ATOM 58 N CYS A 5 9.009 6.730 -7.963 1.00 21.51 N ATOM 59 CA CYS A 5 9.958 6.828 -9.065 1.00 40.52 C ATOM 60 C CYS A 5 10.194 8.286 -9.450 1.00 45.03 C ATOM 61 O CYS A 5 9.309 9.129 -9.306 1.00 33.50 O ATOM 62 CB CYS A 5 9.448 6.046 -10.277 1.00 32.22 C ATOM 63 SG CYS A 5 9.026 4.311 -9.917 1.00 35.41 S ATOM 0 H CYS A 5 8.212 7.363 -8.035 1.00 21.51 H new ATOM 0 HA CYS A 5 10.904 6.398 -8.736 1.00 40.52 H new ATOM 0 HB2 CYS A 5 8.566 6.548 -10.675 1.00 32.22 H new ATOM 0 HB3 CYS A 5 10.208 6.070 -11.058 1.00 32.22 H new ATOM 68 N SER A 6 11.395 8.575 -9.941 1.00 44.31 N ATOM 69 CA SER A 6 11.750 9.931 -10.344 1.00 2.11 C ATOM 70 C SER A 6 11.539 10.126 -11.842 1.00 74.32 C ATOM 71 O SER A 6 12.452 10.526 -12.563 1.00 31.12 O ATOM 72 CB SER A 6 13.206 10.229 -9.980 1.00 10.41 C ATOM 73 OG SER A 6 13.562 11.552 -10.343 1.00 53.22 O ATOM 0 H SER A 6 12.138 7.889 -10.069 1.00 44.31 H new ATOM 0 HA SER A 6 11.100 10.624 -9.810 1.00 2.11 H new ATOM 0 HB2 SER A 6 13.352 10.091 -8.909 1.00 10.41 H new ATOM 0 HB3 SER A 6 13.863 9.521 -10.485 1.00 10.41 H new ATOM 0 HG SER A 6 13.444 11.669 -11.309 1.00 53.22 H new ATOM 79 N GLY A 7 10.325 9.839 -12.304 1.00 63.25 N ATOM 80 CA GLY A 7 10.014 9.988 -13.714 1.00 62.31 C ATOM 81 C GLY A 7 8.528 9.889 -13.993 1.00 54.23 C ATOM 82 O GLY A 7 7.786 10.851 -13.791 1.00 61.14 O ATOM 0 H GLY A 7 9.552 9.506 -11.727 1.00 63.25 H new ATOM 0 HA2 GLY A 7 10.383 10.952 -14.064 1.00 62.31 H new ATOM 0 HA3 GLY A 7 10.539 9.220 -14.282 1.00 62.31 H new ATOM 86 N SER A 8 8.091 8.724 -14.461 1.00 14.15 N ATOM 87 CA SER A 8 6.683 8.505 -14.773 1.00 43.34 C ATOM 88 C SER A 8 6.068 7.484 -13.822 1.00 14.13 C ATOM 89 O SER A 8 6.768 6.858 -13.025 1.00 71.13 O ATOM 90 CB SER A 8 6.528 8.030 -16.219 1.00 43.13 C ATOM 91 OG SER A 8 5.423 8.657 -16.847 1.00 4.53 O ATOM 0 H SER A 8 8.691 7.917 -14.632 1.00 14.15 H new ATOM 0 HA SER A 8 6.157 9.452 -14.650 1.00 43.34 H new ATOM 0 HB2 SER A 8 7.439 8.249 -16.776 1.00 43.13 H new ATOM 0 HB3 SER A 8 6.395 6.948 -16.237 1.00 43.13 H new ATOM 0 HG SER A 8 5.347 8.338 -17.770 1.00 4.53 H new ATOM 97 N THR A 9 4.751 7.321 -13.910 1.00 21.31 N ATOM 98 CA THR A 9 4.039 6.377 -13.057 1.00 42.32 C ATOM 99 C THR A 9 4.206 4.948 -13.560 1.00 33.21 C ATOM 100 O THR A 9 4.191 3.999 -12.777 1.00 32.23 O ATOM 101 CB THR A 9 2.537 6.711 -12.981 1.00 44.15 C ATOM 102 OG1 THR A 9 2.342 8.123 -13.119 1.00 31.02 O ATOM 103 CG2 THR A 9 1.944 6.238 -11.663 1.00 75.44 C ATOM 0 H THR A 9 4.156 7.831 -14.563 1.00 21.31 H new ATOM 0 HA THR A 9 4.473 6.461 -12.061 1.00 42.32 H new ATOM 0 HB THR A 9 2.030 6.194 -13.795 1.00 44.15 H new ATOM 0 HG1 THR A 9 1.385 8.327 -13.071 1.00 31.02 H new ATOM 0 HG21 THR A 9 0.883 6.485 -11.632 1.00 75.44 H new ATOM 0 HG22 THR A 9 2.068 5.159 -11.575 1.00 75.44 H new ATOM 0 HG23 THR A 9 2.455 6.731 -10.836 1.00 75.44 H new ATOM 111 N ALA A 10 4.365 4.801 -14.871 1.00 50.52 N ATOM 112 CA ALA A 10 4.537 3.487 -15.478 1.00 2.42 C ATOM 113 C ALA A 10 5.830 2.830 -15.006 1.00 34.13 C ATOM 114 O ALA A 10 5.893 1.612 -14.837 1.00 14.14 O ATOM 115 CB ALA A 10 4.524 3.601 -16.995 1.00 61.41 C ATOM 0 H ALA A 10 4.378 5.576 -15.534 1.00 50.52 H new ATOM 0 HA ALA A 10 3.704 2.857 -15.165 1.00 2.42 H new ATOM 0 HB1 ALA A 10 4.653 2.612 -17.435 1.00 61.41 H new ATOM 0 HB2 ALA A 10 3.572 4.021 -17.320 1.00 61.41 H new ATOM 0 HB3 ALA A 10 5.337 4.251 -17.318 1.00 61.41 H new ATOM 121 N VAL A 11 6.859 3.643 -14.795 1.00 4.51 N ATOM 122 CA VAL A 11 8.151 3.141 -14.342 1.00 32.43 C ATOM 123 C VAL A 11 8.168 2.956 -12.829 1.00 5.35 C ATOM 124 O VAL A 11 8.887 2.105 -12.305 1.00 51.30 O ATOM 125 CB VAL A 11 9.295 4.089 -14.746 1.00 24.42 C ATOM 126 CG1 VAL A 11 9.038 5.492 -14.219 1.00 11.02 C ATOM 127 CG2 VAL A 11 10.629 3.558 -14.243 1.00 22.44 C ATOM 0 H VAL A 11 6.824 4.653 -14.931 1.00 4.51 H new ATOM 0 HA VAL A 11 8.303 2.176 -14.825 1.00 32.43 H new ATOM 0 HB VAL A 11 9.336 4.138 -15.834 1.00 24.42 H new ATOM 0 HG11 VAL A 11 9.857 6.147 -14.515 1.00 11.02 H new ATOM 0 HG12 VAL A 11 8.103 5.870 -14.633 1.00 11.02 H new ATOM 0 HG13 VAL A 11 8.969 5.465 -13.132 1.00 11.02 H new ATOM 0 HG21 VAL A 11 11.427 4.240 -14.537 1.00 22.44 H new ATOM 0 HG22 VAL A 11 10.602 3.478 -13.156 1.00 22.44 H new ATOM 0 HG23 VAL A 11 10.815 2.575 -14.675 1.00 22.44 H new ATOM 137 N ALA A 12 7.372 3.760 -12.131 1.00 22.32 N ATOM 138 CA ALA A 12 7.294 3.684 -10.677 1.00 62.42 C ATOM 139 C ALA A 12 6.842 2.300 -10.223 1.00 73.14 C ATOM 140 O ALA A 12 7.443 1.701 -9.332 1.00 53.53 O ATOM 141 CB ALA A 12 6.351 4.751 -10.143 1.00 11.13 C ATOM 0 H ALA A 12 6.772 4.471 -12.549 1.00 22.32 H new ATOM 0 HA ALA A 12 8.291 3.862 -10.274 1.00 62.42 H new ATOM 0 HB1 ALA A 12 6.302 4.683 -9.056 1.00 11.13 H new ATOM 0 HB2 ALA A 12 6.718 5.737 -10.429 1.00 11.13 H new ATOM 0 HB3 ALA A 12 5.356 4.599 -10.561 1.00 11.13 H new ATOM 146 N ASN A 13 5.778 1.798 -10.842 1.00 60.31 N ATOM 147 CA ASN A 13 5.244 0.484 -10.500 1.00 42.32 C ATOM 148 C ASN A 13 6.066 -0.623 -11.153 1.00 34.41 C ATOM 149 O ASN A 13 6.126 -1.745 -10.649 1.00 2.34 O ATOM 150 CB ASN A 13 3.782 0.375 -10.937 1.00 40.43 C ATOM 151 CG ASN A 13 3.639 0.192 -12.436 1.00 14.51 C ATOM 152 OD1 ASN A 13 3.502 -0.929 -12.925 1.00 44.13 O ATOM 153 ND2 ASN A 13 3.669 1.297 -13.172 1.00 41.13 N ATOM 0 H ASN A 13 5.269 2.281 -11.582 1.00 60.31 H new ATOM 0 HA ASN A 13 5.302 0.366 -9.418 1.00 42.32 H new ATOM 0 HB2 ASN A 13 3.314 -0.466 -10.425 1.00 40.43 H new ATOM 0 HB3 ASN A 13 3.246 1.273 -10.631 1.00 40.43 H new ATOM 0 HD21 ASN A 13 3.576 1.237 -14.186 1.00 41.13 H new ATOM 0 HD22 ASN A 13 3.785 2.206 -12.723 1.00 41.13 H new ATOM 160 N SER A 14 6.697 -0.301 -12.277 1.00 54.43 N ATOM 161 CA SER A 14 7.512 -1.269 -13.001 1.00 41.33 C ATOM 162 C SER A 14 8.539 -1.915 -12.076 1.00 15.44 C ATOM 163 O SER A 14 8.922 -3.070 -12.264 1.00 51.53 O ATOM 164 CB SER A 14 8.222 -0.592 -14.176 1.00 30.43 C ATOM 165 OG SER A 14 9.040 -1.514 -14.876 1.00 55.34 O ATOM 0 H SER A 14 6.660 0.623 -12.706 1.00 54.43 H new ATOM 0 HA SER A 14 6.853 -2.048 -13.384 1.00 41.33 H new ATOM 0 HB2 SER A 14 7.483 -0.167 -14.856 1.00 30.43 H new ATOM 0 HB3 SER A 14 8.831 0.235 -13.810 1.00 30.43 H new ATOM 0 HG SER A 14 9.482 -1.058 -15.623 1.00 55.34 H new ATOM 171 N HIS A 15 8.980 -1.160 -11.074 1.00 20.41 N ATOM 172 CA HIS A 15 9.962 -1.658 -10.117 1.00 60.42 C ATOM 173 C HIS A 15 9.279 -2.150 -8.844 1.00 65.45 C ATOM 174 O HIS A 15 9.363 -3.328 -8.500 1.00 21.33 O ATOM 175 CB HIS A 15 10.974 -0.564 -9.777 1.00 21.12 C ATOM 176 CG HIS A 15 12.391 -0.942 -10.082 1.00 73.34 C ATOM 177 ND1 HIS A 15 13.030 -0.584 -11.251 1.00 31.44 N ATOM 178 CD2 HIS A 15 13.293 -1.650 -9.363 1.00 50.11 C ATOM 179 CE1 HIS A 15 14.263 -1.057 -11.238 1.00 24.05 C ATOM 180 NE2 HIS A 15 14.449 -1.707 -10.103 1.00 35.12 N ATOM 0 H HIS A 15 8.673 -0.202 -10.904 1.00 20.41 H new ATOM 0 HA HIS A 15 10.486 -2.497 -10.575 1.00 60.42 H new ATOM 0 HB2 HIS A 15 10.720 0.339 -10.332 1.00 21.12 H new ATOM 0 HB3 HIS A 15 10.892 -0.321 -8.718 1.00 21.12 H new ATOM 0 HD2 HIS A 15 13.134 -2.088 -8.389 1.00 50.11 H new ATOM 0 HE1 HIS A 15 14.995 -0.933 -12.022 1.00 24.05 H new ATOM 0 HE2 HIS A 15 15.311 -2.175 -9.822 1.00 35.12 H new ATOM 188 N ASN A 16 8.605 -1.239 -8.150 1.00 61.43 N ATOM 189 CA ASN A 16 7.909 -1.581 -6.915 1.00 4.31 C ATOM 190 C ASN A 16 8.841 -2.306 -5.949 1.00 32.43 C ATOM 191 O ASN A 16 10.051 -2.364 -6.163 1.00 23.11 O ATOM 192 CB ASN A 16 6.689 -2.453 -7.217 1.00 1.15 C ATOM 193 CG ASN A 16 5.512 -2.132 -6.316 1.00 21.14 C ATOM 194 OD1 ASN A 16 5.269 -2.820 -5.324 1.00 62.43 O ATOM 195 ND2 ASN A 16 4.775 -1.082 -6.658 1.00 35.14 N ATOM 0 H ASN A 16 8.526 -0.259 -8.422 1.00 61.43 H new ATOM 0 HA ASN A 16 7.577 -0.655 -6.445 1.00 4.31 H new ATOM 0 HB2 ASN A 16 6.395 -2.314 -8.257 1.00 1.15 H new ATOM 0 HB3 ASN A 16 6.958 -3.503 -7.099 1.00 1.15 H new ATOM 0 HD21 ASN A 16 3.970 -0.817 -6.090 1.00 35.14 H new ATOM 0 HD22 ASN A 16 5.013 -0.540 -7.489 1.00 35.14 H new ATOM 201 N ALA A 17 8.267 -2.859 -4.885 1.00 60.20 N ATOM 202 CA ALA A 17 9.045 -3.583 -3.887 1.00 72.54 C ATOM 203 C ALA A 17 8.136 -4.352 -2.934 1.00 74.05 C ATOM 204 O ALA A 17 8.152 -5.582 -2.902 1.00 53.30 O ATOM 205 CB ALA A 17 9.934 -2.623 -3.112 1.00 11.41 C ATOM 0 H ALA A 17 7.266 -2.819 -4.692 1.00 60.20 H new ATOM 0 HA ALA A 17 9.675 -4.304 -4.407 1.00 72.54 H new ATOM 0 HB1 ALA A 17 10.509 -3.178 -2.370 1.00 11.41 H new ATOM 0 HB2 ALA A 17 10.616 -2.123 -3.800 1.00 11.41 H new ATOM 0 HB3 ALA A 17 9.315 -1.879 -2.609 1.00 11.41 H new ATOM 211 N GLY A 18 7.343 -3.618 -2.159 1.00 23.34 N ATOM 212 CA GLY A 18 6.439 -4.249 -1.215 1.00 10.43 C ATOM 213 C GLY A 18 5.920 -3.278 -0.173 1.00 13.13 C ATOM 214 O GLY A 18 6.354 -2.129 -0.093 1.00 3.25 O ATOM 0 H GLY A 18 7.311 -2.599 -2.168 1.00 23.34 H new ATOM 0 HA2 GLY A 18 5.597 -4.681 -1.756 1.00 10.43 H new ATOM 0 HA3 GLY A 18 6.954 -5.071 -0.717 1.00 10.43 H new ATOM 218 N PRO A 19 4.966 -3.740 0.649 1.00 75.21 N ATOM 219 CA PRO A 19 4.365 -2.920 1.705 1.00 32.20 C ATOM 220 C PRO A 19 5.340 -2.632 2.841 1.00 65.11 C ATOM 221 O PRO A 19 5.364 -1.529 3.386 1.00 25.24 O ATOM 222 CB PRO A 19 3.202 -3.781 2.204 1.00 31.25 C ATOM 223 CG PRO A 19 3.600 -5.180 1.881 1.00 51.20 C ATOM 224 CD PRO A 19 4.400 -5.099 0.610 1.00 21.44 C ATOM 0 HA PRO A 19 4.061 -1.940 1.337 1.00 32.20 H new ATOM 0 HB2 PRO A 19 3.045 -3.651 3.275 1.00 31.25 H new ATOM 0 HB3 PRO A 19 2.269 -3.511 1.710 1.00 31.25 H new ATOM 0 HG2 PRO A 19 4.191 -5.614 2.687 1.00 51.20 H new ATOM 0 HG3 PRO A 19 2.724 -5.815 1.751 1.00 51.20 H new ATOM 0 HD2 PRO A 19 5.181 -5.859 0.578 1.00 21.44 H new ATOM 0 HD3 PRO A 19 3.773 -5.248 -0.269 1.00 21.44 H new ATOM 232 N ALA A 20 6.144 -3.631 3.192 1.00 1.40 N ATOM 233 CA ALA A 20 7.124 -3.483 4.261 1.00 34.04 C ATOM 234 C ALA A 20 8.501 -3.145 3.701 1.00 21.24 C ATOM 235 O ALA A 20 9.522 -3.404 4.340 1.00 52.34 O ATOM 236 CB ALA A 20 7.188 -4.753 5.097 1.00 63.02 C ATOM 0 H ALA A 20 6.136 -4.551 2.752 1.00 1.40 H new ATOM 0 HA ALA A 20 6.808 -2.657 4.898 1.00 34.04 H new ATOM 0 HB1 ALA A 20 7.924 -4.629 5.892 1.00 63.02 H new ATOM 0 HB2 ALA A 20 6.210 -4.950 5.536 1.00 63.02 H new ATOM 0 HB3 ALA A 20 7.477 -5.592 4.463 1.00 63.02 H new ATOM 242 N TYR A 21 8.523 -2.567 2.506 1.00 72.24 N ATOM 243 CA TYR A 21 9.776 -2.197 1.858 1.00 13.13 C ATOM 244 C TYR A 21 9.720 -0.761 1.345 1.00 23.30 C ATOM 245 O TYR A 21 8.719 -0.333 0.771 1.00 52.33 O ATOM 246 CB TYR A 21 10.079 -3.152 0.703 1.00 72.12 C ATOM 247 CG TYR A 21 10.492 -4.535 1.153 1.00 73.31 C ATOM 248 CD1 TYR A 21 11.800 -4.976 0.996 1.00 21.24 C ATOM 249 CD2 TYR A 21 9.574 -5.401 1.734 1.00 73.43 C ATOM 250 CE1 TYR A 21 12.182 -6.239 1.405 1.00 30.35 C ATOM 251 CE2 TYR A 21 9.947 -6.666 2.147 1.00 10.51 C ATOM 252 CZ TYR A 21 11.252 -7.080 1.981 1.00 50.03 C ATOM 253 OH TYR A 21 11.627 -8.339 2.390 1.00 64.12 O ATOM 0 H TYR A 21 7.687 -2.344 1.966 1.00 72.24 H new ATOM 0 HA TYR A 21 10.573 -2.269 2.598 1.00 13.13 H new ATOM 0 HB2 TYR A 21 9.196 -3.234 0.069 1.00 72.12 H new ATOM 0 HB3 TYR A 21 10.873 -2.726 0.090 1.00 72.12 H new ATOM 0 HD1 TYR A 21 12.531 -4.320 0.546 1.00 21.24 H new ATOM 0 HD2 TYR A 21 8.551 -5.080 1.865 1.00 73.43 H new ATOM 0 HE1 TYR A 21 13.203 -6.566 1.275 1.00 30.35 H new ATOM 0 HE2 TYR A 21 9.221 -7.327 2.597 1.00 10.51 H new ATOM 0 HH TYR A 21 10.854 -8.802 2.775 1.00 64.12 H new ATOM 263 N CYS A 22 10.804 -0.022 1.556 1.00 64.33 N ATOM 264 CA CYS A 22 10.882 1.365 1.115 1.00 1.34 C ATOM 265 C CYS A 22 11.954 1.536 0.043 1.00 4.52 C ATOM 266 O CYS A 22 13.144 1.357 0.305 1.00 11.11 O ATOM 267 CB CYS A 22 11.181 2.283 2.302 1.00 21.04 C ATOM 268 SG CYS A 22 9.840 2.369 3.532 1.00 12.01 S ATOM 0 H CYS A 22 11.641 -0.361 2.030 1.00 64.33 H new ATOM 0 HA CYS A 22 9.918 1.638 0.686 1.00 1.34 H new ATOM 0 HB2 CYS A 22 12.090 1.938 2.795 1.00 21.04 H new ATOM 0 HB3 CYS A 22 11.383 3.287 1.929 1.00 21.04 H new ATOM 273 N VAL A 23 11.525 1.885 -1.165 1.00 53.04 N ATOM 274 CA VAL A 23 12.447 2.082 -2.277 1.00 51.13 C ATOM 275 C VAL A 23 12.316 3.486 -2.858 1.00 74.51 C ATOM 276 O VAL A 23 11.211 4.005 -3.009 1.00 51.40 O ATOM 277 CB VAL A 23 12.206 1.051 -3.396 1.00 21.12 C ATOM 278 CG1 VAL A 23 13.228 1.222 -4.509 1.00 51.34 C ATOM 279 CG2 VAL A 23 12.249 -0.363 -2.835 1.00 14.50 C ATOM 0 H VAL A 23 10.544 2.037 -1.399 1.00 53.04 H new ATOM 0 HA VAL A 23 13.453 1.948 -1.881 1.00 51.13 H new ATOM 0 HB VAL A 23 11.215 1.222 -3.816 1.00 21.12 H new ATOM 0 HG11 VAL A 23 13.042 0.485 -5.290 1.00 51.34 H new ATOM 0 HG12 VAL A 23 13.145 2.225 -4.929 1.00 51.34 H new ATOM 0 HG13 VAL A 23 14.231 1.079 -4.107 1.00 51.34 H new ATOM 0 HG21 VAL A 23 12.077 -1.079 -3.639 1.00 14.50 H new ATOM 0 HG22 VAL A 23 13.226 -0.547 -2.388 1.00 14.50 H new ATOM 0 HG23 VAL A 23 11.475 -0.477 -2.076 1.00 14.50 H new ATOM 289 N GLY A 24 13.452 4.094 -3.183 1.00 41.53 N ATOM 290 CA GLY A 24 13.442 5.433 -3.745 1.00 24.34 C ATOM 291 C GLY A 24 14.290 5.542 -4.996 1.00 51.55 C ATOM 292 O GLY A 24 15.519 5.516 -4.927 1.00 31.22 O ATOM 0 H GLY A 24 14.379 3.684 -3.068 1.00 41.53 H new ATOM 0 HA2 GLY A 24 12.416 5.718 -3.979 1.00 24.34 H new ATOM 0 HA3 GLY A 24 13.807 6.139 -3.000 1.00 24.34 H new ATOM 296 N TYR A 25 13.633 5.664 -6.145 1.00 2.54 N ATOM 297 CA TYR A 25 14.334 5.774 -7.418 1.00 43.33 C ATOM 298 C TYR A 25 14.904 7.177 -7.607 1.00 71.05 C ATOM 299 O TYR A 25 14.160 8.149 -7.744 1.00 62.24 O ATOM 300 CB TYR A 25 13.392 5.434 -8.574 1.00 50.31 C ATOM 301 CG TYR A 25 14.084 4.776 -9.746 1.00 62.11 C ATOM 302 CD1 TYR A 25 14.557 3.472 -9.656 1.00 1.43 C ATOM 303 CD2 TYR A 25 14.266 5.457 -10.943 1.00 42.12 C ATOM 304 CE1 TYR A 25 15.191 2.867 -10.724 1.00 32.24 C ATOM 305 CE2 TYR A 25 14.897 4.859 -12.017 1.00 3.04 C ATOM 306 CZ TYR A 25 15.358 3.564 -11.902 1.00 20.01 C ATOM 307 OH TYR A 25 15.989 2.965 -12.968 1.00 54.24 O ATOM 0 H TYR A 25 12.616 5.689 -6.220 1.00 2.54 H new ATOM 0 HA TYR A 25 15.161 5.064 -7.411 1.00 43.33 H new ATOM 0 HB2 TYR A 25 12.606 4.773 -8.209 1.00 50.31 H new ATOM 0 HB3 TYR A 25 12.906 6.348 -8.916 1.00 50.31 H new ATOM 0 HD1 TYR A 25 14.427 2.922 -8.735 1.00 1.43 H new ATOM 0 HD2 TYR A 25 13.908 6.472 -11.036 1.00 42.12 H new ATOM 0 HE1 TYR A 25 15.554 1.854 -10.637 1.00 32.24 H new ATOM 0 HE2 TYR A 25 15.028 5.402 -12.941 1.00 3.04 H new ATOM 0 HH TYR A 25 16.024 3.591 -13.721 1.00 54.24 H new ATOM 317 N CYS A 26 16.229 7.274 -7.615 1.00 1.24 N ATOM 318 CA CYS A 26 16.901 8.556 -7.787 1.00 44.30 C ATOM 319 C CYS A 26 17.825 8.527 -9.001 1.00 42.13 C ATOM 320 O CYS A 26 18.922 7.973 -8.947 1.00 4.44 O ATOM 321 CB CYS A 26 17.702 8.909 -6.532 1.00 11.02 C ATOM 322 SG CYS A 26 16.733 8.846 -4.990 1.00 42.53 S ATOM 0 H CYS A 26 16.859 6.479 -7.504 1.00 1.24 H new ATOM 0 HA CYS A 26 16.139 9.318 -7.950 1.00 44.30 H new ATOM 0 HB2 CYS A 26 18.545 8.223 -6.447 1.00 11.02 H new ATOM 0 HB3 CYS A 26 18.116 9.911 -6.648 1.00 11.02 H new ATOM 327 N GLY A 27 17.372 9.128 -10.097 1.00 42.34 N ATOM 328 CA GLY A 27 18.170 9.160 -11.309 1.00 53.14 C ATOM 329 C GLY A 27 19.415 10.011 -11.162 1.00 3.23 C ATOM 330 O GLY A 27 20.042 10.028 -10.103 1.00 72.42 O ATOM 0 H GLY A 27 16.467 9.593 -10.167 1.00 42.34 H new ATOM 0 HA2 GLY A 27 18.458 8.144 -11.577 1.00 53.14 H new ATOM 0 HA3 GLY A 27 17.564 9.546 -12.129 1.00 53.14 H new ATOM 334 N ASN A 28 19.776 10.719 -12.227 1.00 41.21 N ATOM 335 CA ASN A 28 20.957 11.575 -12.212 1.00 11.01 C ATOM 336 C ASN A 28 20.617 12.961 -11.673 1.00 2.25 C ATOM 337 O ASN A 28 20.870 13.972 -12.327 1.00 32.22 O ATOM 338 CB ASN A 28 21.545 11.693 -13.620 1.00 12.25 C ATOM 339 CG ASN A 28 21.439 10.398 -14.401 1.00 21.21 C ATOM 340 OD1 ASN A 28 21.582 9.310 -13.843 1.00 21.12 O ATOM 341 ND2 ASN A 28 21.188 10.510 -15.700 1.00 74.40 N ATOM 0 H ASN A 28 19.268 10.717 -13.111 1.00 41.21 H new ATOM 0 HA ASN A 28 21.697 11.120 -11.554 1.00 11.01 H new ATOM 0 HB2 ASN A 28 21.027 12.484 -14.162 1.00 12.25 H new ATOM 0 HB3 ASN A 28 22.592 11.987 -13.550 1.00 12.25 H new ATOM 0 HD21 ASN A 28 21.106 9.673 -16.278 1.00 74.40 H new ATOM 0 HD22 ASN A 28 21.077 11.433 -16.120 1.00 74.40 H new ATOM 348 N ASN A 29 20.043 13.000 -10.474 1.00 65.43 N ATOM 349 CA ASN A 29 19.669 14.261 -9.846 1.00 40.53 C ATOM 350 C ASN A 29 20.648 14.627 -8.734 1.00 55.23 C ATOM 351 O ASN A 29 21.291 15.675 -8.779 1.00 31.21 O ATOM 352 CB ASN A 29 18.249 14.173 -9.283 1.00 2.21 C ATOM 353 CG ASN A 29 17.215 13.912 -10.361 1.00 32.54 C ATOM 354 OD1 ASN A 29 17.181 14.595 -11.384 1.00 4.53 O ATOM 355 ND2 ASN A 29 16.364 12.917 -10.135 1.00 11.43 N ATOM 0 H ASN A 29 19.827 12.172 -9.919 1.00 65.43 H new ATOM 0 HA ASN A 29 19.703 15.041 -10.607 1.00 40.53 H new ATOM 0 HB2 ASN A 29 18.204 13.377 -8.540 1.00 2.21 H new ATOM 0 HB3 ASN A 29 18.007 15.103 -8.768 1.00 2.21 H new ATOM 0 HD21 ASN A 29 15.646 12.694 -10.824 1.00 11.43 H new ATOM 0 HD22 ASN A 29 16.429 12.377 -9.272 1.00 11.43 H new ATOM 362 N GLY A 30 20.755 13.754 -7.737 1.00 13.42 N ATOM 363 CA GLY A 30 21.657 14.003 -6.628 1.00 32.25 C ATOM 364 C GLY A 30 21.293 13.201 -5.394 1.00 24.41 C ATOM 365 O GLY A 30 20.382 12.373 -5.428 1.00 45.14 O ATOM 0 H GLY A 30 20.233 12.879 -7.678 1.00 13.42 H new ATOM 0 HA2 GLY A 30 22.675 13.758 -6.930 1.00 32.25 H new ATOM 0 HA3 GLY A 30 21.644 15.065 -6.384 1.00 32.25 H new ATOM 369 N VAL A 31 22.008 13.444 -4.300 1.00 23.32 N ATOM 370 CA VAL A 31 21.757 12.737 -3.050 1.00 13.25 C ATOM 371 C VAL A 31 20.428 13.162 -2.436 1.00 15.42 C ATOM 372 O VAL A 31 19.694 12.341 -1.886 1.00 70.31 O ATOM 373 CB VAL A 31 22.883 12.984 -2.029 1.00 3.33 C ATOM 374 CG1 VAL A 31 22.651 12.166 -0.768 1.00 32.21 C ATOM 375 CG2 VAL A 31 24.238 12.661 -2.642 1.00 15.22 C ATOM 0 H VAL A 31 22.766 14.125 -4.254 1.00 23.32 H new ATOM 0 HA VAL A 31 21.721 11.674 -3.290 1.00 13.25 H new ATOM 0 HB VAL A 31 22.875 14.039 -1.755 1.00 3.33 H new ATOM 0 HG11 VAL A 31 23.457 12.354 -0.059 1.00 32.21 H new ATOM 0 HG12 VAL A 31 21.699 12.451 -0.320 1.00 32.21 H new ATOM 0 HG13 VAL A 31 22.630 11.106 -1.021 1.00 32.21 H new ATOM 0 HG21 VAL A 31 25.022 12.841 -1.907 1.00 15.22 H new ATOM 0 HG22 VAL A 31 24.259 11.615 -2.946 1.00 15.22 H new ATOM 0 HG23 VAL A 31 24.404 13.296 -3.513 1.00 15.22 H new ATOM 385 N VAL A 32 20.122 14.453 -2.534 1.00 25.52 N ATOM 386 CA VAL A 32 18.880 14.988 -1.990 1.00 22.22 C ATOM 387 C VAL A 32 17.674 14.214 -2.510 1.00 20.12 C ATOM 388 O VAL A 32 16.870 13.699 -1.732 1.00 70.52 O ATOM 389 CB VAL A 32 18.710 16.478 -2.340 1.00 61.03 C ATOM 390 CG1 VAL A 32 17.417 17.021 -1.752 1.00 32.11 C ATOM 391 CG2 VAL A 32 19.906 17.280 -1.850 1.00 63.04 C ATOM 0 H VAL A 32 20.718 15.147 -2.985 1.00 25.52 H new ATOM 0 HA VAL A 32 18.937 14.881 -0.907 1.00 22.22 H new ATOM 0 HB VAL A 32 18.656 16.574 -3.424 1.00 61.03 H new ATOM 0 HG11 VAL A 32 17.314 18.075 -2.010 1.00 32.11 H new ATOM 0 HG12 VAL A 32 16.571 16.465 -2.156 1.00 32.11 H new ATOM 0 HG13 VAL A 32 17.437 16.913 -0.668 1.00 32.11 H new ATOM 0 HG21 VAL A 32 19.769 18.331 -2.106 1.00 63.04 H new ATOM 0 HG22 VAL A 32 19.994 17.178 -0.768 1.00 63.04 H new ATOM 0 HG23 VAL A 32 20.814 16.906 -2.324 1.00 63.04 H new ATOM 401 N THR A 33 17.553 14.135 -3.831 1.00 61.04 N ATOM 402 CA THR A 33 16.445 13.424 -4.456 1.00 52.44 C ATOM 403 C THR A 33 16.391 11.973 -3.993 1.00 63.05 C ATOM 404 O THR A 33 15.326 11.459 -3.653 1.00 14.22 O ATOM 405 CB THR A 33 16.551 13.458 -5.993 1.00 21.32 C ATOM 406 OG1 THR A 33 17.407 14.530 -6.401 1.00 41.54 O ATOM 407 CG2 THR A 33 15.179 13.628 -6.627 1.00 33.44 C ATOM 0 H THR A 33 18.209 14.555 -4.489 1.00 61.04 H new ATOM 0 HA THR A 33 15.531 13.933 -4.151 1.00 52.44 H new ATOM 0 HB THR A 33 16.972 12.510 -6.327 1.00 21.32 H new ATOM 0 HG1 THR A 33 16.873 15.228 -6.834 1.00 41.54 H new ATOM 0 HG21 THR A 33 15.280 13.649 -7.712 1.00 33.44 H new ATOM 0 HG22 THR A 33 14.539 12.794 -6.338 1.00 33.44 H new ATOM 0 HG23 THR A 33 14.734 14.563 -6.286 1.00 33.44 H new ATOM 415 N ARG A 34 17.547 11.317 -3.983 1.00 1.11 N ATOM 416 CA ARG A 34 17.631 9.924 -3.562 1.00 21.12 C ATOM 417 C ARG A 34 16.976 9.728 -2.198 1.00 34.31 C ATOM 418 O ARG A 34 16.422 8.667 -1.911 1.00 42.12 O ATOM 419 CB ARG A 34 19.092 9.473 -3.507 1.00 72.41 C ATOM 420 CG ARG A 34 19.284 8.107 -2.868 1.00 72.12 C ATOM 421 CD ARG A 34 19.706 8.227 -1.412 1.00 53.32 C ATOM 422 NE ARG A 34 20.107 6.940 -0.850 1.00 42.54 N ATOM 423 CZ ARG A 34 20.588 6.793 0.379 1.00 0.21 C ATOM 424 NH1 ARG A 34 20.931 5.589 0.819 1.00 45.33 N ATOM 425 NH2 ARG A 34 20.726 7.847 1.171 1.00 0.42 N ATOM 0 H ARG A 34 18.438 11.728 -4.262 1.00 1.11 H new ATOM 0 HA ARG A 34 17.097 9.317 -4.293 1.00 21.12 H new ATOM 0 HB2 ARG A 34 19.495 9.451 -4.520 1.00 72.41 H new ATOM 0 HB3 ARG A 34 19.670 10.210 -2.950 1.00 72.41 H new ATOM 0 HG2 ARG A 34 18.355 7.540 -2.933 1.00 72.12 H new ATOM 0 HG3 ARG A 34 20.038 7.548 -3.422 1.00 72.12 H new ATOM 0 HD2 ARG A 34 20.534 8.931 -1.332 1.00 53.32 H new ATOM 0 HD3 ARG A 34 18.881 8.636 -0.828 1.00 53.32 H new ATOM 0 HE ARG A 34 20.012 6.109 -1.433 1.00 42.54 H new ATOM 0 HH11 ARG A 34 20.825 4.775 0.213 1.00 45.33 H new ATOM 0 HH12 ARG A 34 21.300 5.477 1.763 1.00 45.33 H new ATOM 0 HH21 ARG A 34 20.462 8.774 0.837 1.00 0.42 H new ATOM 0 HH22 ARG A 34 21.096 7.731 2.115 1.00 0.42 H new ATOM 438 N ASN A 35 17.043 10.758 -1.361 1.00 22.11 N ATOM 439 CA ASN A 35 16.457 10.698 -0.027 1.00 3.43 C ATOM 440 C ASN A 35 14.965 11.011 -0.073 1.00 53.15 C ATOM 441 O ASN A 35 14.157 10.325 0.552 1.00 53.41 O ATOM 442 CB ASN A 35 17.166 11.680 0.909 1.00 43.04 C ATOM 443 CG ASN A 35 18.604 11.282 1.182 1.00 41.53 C ATOM 444 OD1 ASN A 35 18.877 10.172 1.637 1.00 71.30 O ATOM 445 ND2 ASN A 35 19.532 12.191 0.904 1.00 11.11 N ATOM 0 H ASN A 35 17.497 11.644 -1.583 1.00 22.11 H new ATOM 0 HA ASN A 35 16.586 9.685 0.354 1.00 3.43 H new ATOM 0 HB2 ASN A 35 17.145 12.677 0.469 1.00 43.04 H new ATOM 0 HB3 ASN A 35 16.622 11.736 1.852 1.00 43.04 H new ATOM 0 HD21 ASN A 35 20.517 11.981 1.067 1.00 11.11 H new ATOM 0 HD22 ASN A 35 19.260 13.099 0.528 1.00 11.11 H new ATOM 452 N ALA A 36 14.607 12.051 -0.820 1.00 32.13 N ATOM 453 CA ALA A 36 13.212 12.453 -0.951 1.00 11.13 C ATOM 454 C ALA A 36 12.350 11.294 -1.440 1.00 11.04 C ATOM 455 O ALA A 36 11.231 11.098 -0.967 1.00 41.12 O ATOM 456 CB ALA A 36 13.091 13.639 -1.896 1.00 70.24 C ATOM 0 H ALA A 36 15.264 12.630 -1.343 1.00 32.13 H new ATOM 0 HA ALA A 36 12.851 12.749 0.034 1.00 11.13 H new ATOM 0 HB1 ALA A 36 12.044 13.928 -1.984 1.00 70.24 H new ATOM 0 HB2 ALA A 36 13.667 14.477 -1.504 1.00 70.24 H new ATOM 0 HB3 ALA A 36 13.475 13.363 -2.878 1.00 70.24 H new ATOM 462 N ASN A 37 12.879 10.529 -2.389 1.00 54.02 N ATOM 463 CA ASN A 37 12.156 9.390 -2.943 1.00 62.41 C ATOM 464 C ASN A 37 11.920 8.324 -1.877 1.00 3.44 C ATOM 465 O ASN A 37 10.781 7.953 -1.597 1.00 12.42 O ATOM 466 CB ASN A 37 12.932 8.789 -4.117 1.00 23.21 C ATOM 467 CG ASN A 37 12.820 9.629 -5.375 1.00 22.15 C ATOM 468 OD1 ASN A 37 11.972 9.197 -6.301 1.00 40.11 O flip ATOM 469 ND2 ASN A 37 13.488 10.654 -5.511 1.00 24.12 N flip ATOM 0 H ASN A 37 13.805 10.677 -2.790 1.00 54.02 H new ATOM 0 HA ASN A 37 11.188 9.744 -3.298 1.00 62.41 H new ATOM 0 HB2 ASN A 37 13.982 8.690 -3.842 1.00 23.21 H new ATOM 0 HB3 ASN A 37 12.559 7.785 -4.319 1.00 23.21 H new ATOM 0 HD21 ASN A 37 14.127 10.948 -4.773 1.00 24.12 H new ATOM 0 HD22 ASN A 37 13.402 11.210 -6.362 1.00 24.12 H new ATOM 476 N ALA A 38 13.006 7.837 -1.284 1.00 53.25 N ATOM 477 CA ALA A 38 12.917 6.817 -0.247 1.00 42.11 C ATOM 478 C ALA A 38 12.026 7.278 0.901 1.00 20.23 C ATOM 479 O ALA A 38 11.453 6.461 1.621 1.00 73.14 O ATOM 480 CB ALA A 38 14.305 6.466 0.268 1.00 63.03 C ATOM 0 H ALA A 38 13.957 8.133 -1.504 1.00 53.25 H new ATOM 0 HA ALA A 38 12.468 5.926 -0.686 1.00 42.11 H new ATOM 0 HB1 ALA A 38 14.224 5.703 1.042 1.00 63.03 H new ATOM 0 HB2 ALA A 38 14.913 6.086 -0.553 1.00 63.03 H new ATOM 0 HB3 ALA A 38 14.775 7.357 0.685 1.00 63.03 H new ATOM 486 N ASN A 39 11.915 8.592 1.068 1.00 71.34 N ATOM 487 CA ASN A 39 11.094 9.161 2.130 1.00 30.02 C ATOM 488 C ASN A 39 9.610 8.952 1.843 1.00 63.24 C ATOM 489 O ASN A 39 8.805 8.795 2.760 1.00 10.25 O ATOM 490 CB ASN A 39 11.389 10.654 2.287 1.00 41.12 C ATOM 491 CG ASN A 39 12.574 10.917 3.195 1.00 24.04 C ATOM 492 OD1 ASN A 39 12.945 10.072 4.011 1.00 51.41 O ATOM 493 ND2 ASN A 39 13.175 12.093 3.058 1.00 4.22 N ATOM 0 H ASN A 39 12.383 9.282 0.481 1.00 71.34 H new ATOM 0 HA ASN A 39 11.341 8.649 3.060 1.00 30.02 H new ATOM 0 HB2 ASN A 39 11.583 11.088 1.306 1.00 41.12 H new ATOM 0 HB3 ASN A 39 10.508 11.155 2.689 1.00 41.12 H new ATOM 0 HD21 ASN A 39 13.978 12.326 3.642 1.00 4.22 H new ATOM 0 HD22 ASN A 39 12.834 12.763 2.369 1.00 4.22 H new ATOM 500 N VAL A 40 9.256 8.950 0.561 1.00 31.14 N ATOM 501 CA VAL A 40 7.870 8.758 0.152 1.00 52.21 C ATOM 502 C VAL A 40 7.472 7.289 0.231 1.00 74.22 C ATOM 503 O VAL A 40 6.310 6.962 0.473 1.00 2.03 O ATOM 504 CB VAL A 40 7.633 9.267 -1.283 1.00 31.34 C ATOM 505 CG1 VAL A 40 6.153 9.216 -1.630 1.00 12.45 C ATOM 506 CG2 VAL A 40 8.179 10.677 -1.444 1.00 43.15 C ATOM 0 H VAL A 40 9.910 9.079 -0.211 1.00 31.14 H new ATOM 0 HA VAL A 40 7.254 9.335 0.841 1.00 52.21 H new ATOM 0 HB VAL A 40 8.166 8.615 -1.975 1.00 31.34 H new ATOM 0 HG11 VAL A 40 6.005 9.579 -2.647 1.00 12.45 H new ATOM 0 HG12 VAL A 40 5.797 8.188 -1.556 1.00 12.45 H new ATOM 0 HG13 VAL A 40 5.595 9.844 -0.936 1.00 12.45 H new ATOM 0 HG21 VAL A 40 8.003 11.021 -2.463 1.00 43.15 H new ATOM 0 HG22 VAL A 40 7.676 11.344 -0.744 1.00 43.15 H new ATOM 0 HG23 VAL A 40 9.250 10.678 -1.240 1.00 43.15 H new ATOM 516 N ALA A 41 8.444 6.406 0.025 1.00 54.13 N ATOM 517 CA ALA A 41 8.195 4.971 0.075 1.00 63.30 C ATOM 518 C ALA A 41 8.258 4.453 1.508 1.00 64.52 C ATOM 519 O ALA A 41 7.341 3.778 1.976 1.00 24.50 O ATOM 520 CB ALA A 41 9.196 4.231 -0.800 1.00 41.04 C ATOM 0 H ALA A 41 9.411 6.660 -0.178 1.00 54.13 H new ATOM 0 HA ALA A 41 7.190 4.788 -0.306 1.00 63.30 H new ATOM 0 HB1 ALA A 41 8.998 3.160 -0.753 1.00 41.04 H new ATOM 0 HB2 ALA A 41 9.101 4.573 -1.831 1.00 41.04 H new ATOM 0 HB3 ALA A 41 10.207 4.429 -0.444 1.00 41.04 H new ATOM 526 N LYS A 42 9.347 4.772 2.200 1.00 34.20 N ATOM 527 CA LYS A 42 9.530 4.339 3.580 1.00 2.43 C ATOM 528 C LYS A 42 8.326 4.721 4.435 1.00 53.22 C ATOM 529 O LYS A 42 8.001 4.041 5.408 1.00 33.54 O ATOM 530 CB LYS A 42 10.801 4.959 4.166 1.00 62.02 C ATOM 531 CG LYS A 42 10.664 6.437 4.490 1.00 70.51 C ATOM 532 CD LYS A 42 11.972 7.020 4.999 1.00 74.52 C ATOM 533 CE LYS A 42 12.256 6.587 6.429 1.00 33.40 C ATOM 534 NZ LYS A 42 12.943 7.655 7.206 1.00 64.03 N ATOM 0 H LYS A 42 10.116 5.329 1.827 1.00 34.20 H new ATOM 0 HA LYS A 42 9.626 3.253 3.584 1.00 2.43 H new ATOM 0 HB2 LYS A 42 11.073 4.420 5.074 1.00 62.02 H new ATOM 0 HB3 LYS A 42 11.620 4.825 3.459 1.00 62.02 H new ATOM 0 HG2 LYS A 42 10.346 6.978 3.599 1.00 70.51 H new ATOM 0 HG3 LYS A 42 9.886 6.575 5.241 1.00 70.51 H new ATOM 0 HD2 LYS A 42 12.790 6.702 4.352 1.00 74.52 H new ATOM 0 HD3 LYS A 42 11.931 8.108 4.949 1.00 74.52 H new ATOM 0 HE2 LYS A 42 11.320 6.325 6.922 1.00 33.40 H new ATOM 0 HE3 LYS A 42 12.874 5.689 6.421 1.00 33.40 H new ATOM 0 HZ1 LYS A 42 13.119 7.321 8.175 1.00 64.03 H new ATOM 0 HZ2 LYS A 42 13.848 7.888 6.750 1.00 64.03 H new ATOM 0 HZ3 LYS A 42 12.342 8.503 7.236 1.00 64.03 H new ATOM 547 N THR A 43 7.665 5.814 4.064 1.00 30.40 N ATOM 548 CA THR A 43 6.496 6.285 4.796 1.00 44.50 C ATOM 549 C THR A 43 5.213 5.703 4.217 1.00 75.42 C ATOM 550 O THR A 43 4.206 5.581 4.914 1.00 74.55 O ATOM 551 CB THR A 43 6.404 7.823 4.776 1.00 73.15 C ATOM 552 OG1 THR A 43 7.610 8.393 5.294 1.00 3.45 O ATOM 553 CG2 THR A 43 5.216 8.304 5.595 1.00 52.42 C ATOM 0 H THR A 43 7.920 6.389 3.261 1.00 30.40 H new ATOM 0 HA THR A 43 6.611 5.948 5.826 1.00 44.50 H new ATOM 0 HB THR A 43 6.267 8.144 3.743 1.00 73.15 H new ATOM 0 HG1 THR A 43 8.209 8.621 4.553 1.00 3.45 H new ATOM 0 HG21 THR A 43 5.171 9.393 5.566 1.00 52.42 H new ATOM 0 HG22 THR A 43 4.297 7.892 5.179 1.00 52.42 H new ATOM 0 HG23 THR A 43 5.328 7.973 6.627 1.00 52.42 H new ATOM 561 N ALA A 44 5.255 5.343 2.938 1.00 45.41 N ATOM 562 CA ALA A 44 4.096 4.770 2.266 1.00 12.40 C ATOM 563 C ALA A 44 3.626 3.501 2.969 1.00 52.24 C ATOM 564 O ALA A 44 4.173 2.420 2.749 1.00 71.23 O ATOM 565 CB ALA A 44 4.421 4.480 0.808 1.00 34.33 C ATOM 0 H ALA A 44 6.080 5.438 2.346 1.00 45.41 H new ATOM 0 HA ALA A 44 3.286 5.498 2.308 1.00 12.40 H new ATOM 0 HB1 ALA A 44 3.546 4.052 0.318 1.00 34.33 H new ATOM 0 HB2 ALA A 44 4.701 5.406 0.306 1.00 34.33 H new ATOM 0 HB3 ALA A 44 5.249 3.773 0.753 1.00 34.33 H new TER 571 ALA A 44