USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=12 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+ -163:sc= -0.157 (180deg=-0.65) USER MOD Single : A 6 SER OG : rot -62:sc= 0.53 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -82:sc= 0.106 USER MOD Single : A 13 ASN : amide:sc= -0.116 X(o=-0.12,f=-0.13) 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= -0.688 K(o=-0.69,f=-2.4!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= -1.4 X(o=-1.4,f=-1.4) USER MOD Single : A 33 THR OG1 : rot -170:sc= 0.0934 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.0208 F(o=-0.83,f=-0.021) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.407 F(o=-0.4,f=0.41) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 42 LYS NZ :NH3+ -145:sc=-0.00499 (180deg=-0.503) USER MOD Single : A 43 THR OG1 : rot 74:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.327 -0.217 0.585 1.00 44.43 N ATOM 2 CA TRP A 1 2.731 -0.051 -0.807 1.00 4.51 C ATOM 3 C TRP A 1 3.536 1.231 -0.991 1.00 11.51 C ATOM 4 O TRP A 1 2.982 2.282 -1.311 1.00 42.33 O ATOM 5 CB TRP A 1 1.502 -0.031 -1.717 1.00 65.23 C ATOM 6 CG TRP A 1 1.249 -1.341 -2.401 1.00 42.42 C ATOM 7 CD1 TRP A 1 0.930 -2.528 -1.806 1.00 55.43 C ATOM 8 CD2 TRP A 1 1.296 -1.595 -3.809 1.00 65.23 C ATOM 9 NE1 TRP A 1 0.775 -3.505 -2.760 1.00 3.22 N ATOM 10 CE2 TRP A 1 0.994 -2.958 -3.997 1.00 22.24 C ATOM 11 CE3 TRP A 1 1.563 -0.804 -4.930 1.00 74.32 C ATOM 12 CZ2 TRP A 1 0.953 -3.545 -5.259 1.00 13.43 C ATOM 13 CZ3 TRP A 1 1.521 -1.388 -6.182 1.00 43.21 C ATOM 14 CH2 TRP A 1 1.218 -2.747 -6.338 1.00 55.35 C ATOM 0 H1 TRP A 1 2.042 -1.204 0.749 1.00 44.43 H new ATOM 0 H2 TRP A 1 3.124 0.021 1.209 1.00 44.43 H new ATOM 0 H3 TRP A 1 1.526 0.413 0.791 1.00 44.43 H new ATOM 0 HA TRP A 1 3.363 -0.897 -1.079 1.00 4.51 H new ATOM 0 HB2 TRP A 1 0.626 0.238 -1.127 1.00 65.23 H new ATOM 0 HB3 TRP A 1 1.629 0.746 -2.471 1.00 65.23 H new ATOM 0 HD1 TRP A 1 0.816 -2.677 -0.742 1.00 55.43 H new ATOM 0 HE1 TRP A 1 0.536 -4.479 -2.577 1.00 3.22 H new ATOM 0 HE3 TRP A 1 1.798 0.244 -4.820 1.00 74.32 H new ATOM 0 HZ2 TRP A 1 0.720 -4.593 -5.382 1.00 13.43 H new ATOM 0 HZ3 TRP A 1 1.725 -0.786 -7.055 1.00 43.21 H new ATOM 0 HH2 TRP A 1 1.193 -3.173 -7.330 1.00 55.35 H new ATOM 25 N GLY A 2 4.846 1.138 -0.786 1.00 64.41 N ATOM 26 CA GLY A 2 5.705 2.298 -0.934 1.00 64.25 C ATOM 27 C GLY A 2 6.636 2.182 -2.126 1.00 33.05 C ATOM 28 O GLY A 2 7.669 1.516 -2.053 1.00 42.42 O ATOM 0 H GLY A 2 5.328 0.279 -0.520 1.00 64.41 H new ATOM 0 HA2 GLY A 2 5.089 3.191 -1.043 1.00 64.25 H new ATOM 0 HA3 GLY A 2 6.295 2.427 -0.027 1.00 64.25 H new ATOM 32 N CYS A 3 6.269 2.830 -3.226 1.00 72.22 N ATOM 33 CA CYS A 3 7.076 2.795 -4.439 1.00 43.35 C ATOM 34 C CYS A 3 6.974 4.115 -5.199 1.00 10.14 C ATOM 35 O CYS A 3 5.909 4.475 -5.700 1.00 73.40 O ATOM 36 CB CYS A 3 6.632 1.641 -5.340 1.00 25.31 C ATOM 37 SG CYS A 3 7.999 0.588 -5.927 1.00 54.30 S ATOM 0 H CYS A 3 5.417 3.386 -3.302 1.00 72.22 H new ATOM 0 HA CYS A 3 8.115 2.642 -4.149 1.00 43.35 H new ATOM 0 HB2 CYS A 3 5.919 1.022 -4.795 1.00 25.31 H new ATOM 0 HB3 CYS A 3 6.106 2.049 -6.203 1.00 25.31 H new ATOM 42 N VAL A 4 8.090 4.833 -5.279 1.00 52.12 N ATOM 43 CA VAL A 4 8.127 6.112 -5.978 1.00 0.31 C ATOM 44 C VAL A 4 9.177 6.104 -7.084 1.00 14.14 C ATOM 45 O VAL A 4 10.202 5.430 -6.977 1.00 13.21 O ATOM 46 CB VAL A 4 8.426 7.272 -5.010 1.00 2.23 C ATOM 47 CG1 VAL A 4 9.810 7.115 -4.399 1.00 24.41 C ATOM 48 CG2 VAL A 4 8.299 8.609 -5.725 1.00 20.22 C ATOM 0 H VAL A 4 8.980 4.551 -4.868 1.00 52.12 H new ATOM 0 HA VAL A 4 7.141 6.261 -6.418 1.00 0.31 H new ATOM 0 HB VAL A 4 7.694 7.246 -4.203 1.00 2.23 H new ATOM 0 HG11 VAL A 4 10.003 7.944 -3.718 1.00 24.41 H new ATOM 0 HG12 VAL A 4 9.861 6.175 -3.850 1.00 24.41 H new ATOM 0 HG13 VAL A 4 10.559 7.114 -5.191 1.00 24.41 H new ATOM 0 HG21 VAL A 4 8.514 9.417 -5.026 1.00 20.22 H new ATOM 0 HG22 VAL A 4 9.007 8.648 -6.553 1.00 20.22 H new ATOM 0 HG23 VAL A 4 7.285 8.721 -6.109 1.00 20.22 H new ATOM 58 N CYS A 5 8.915 6.858 -8.146 1.00 74.00 N ATOM 59 CA CYS A 5 9.836 6.939 -9.273 1.00 31.30 C ATOM 60 C CYS A 5 10.000 8.383 -9.739 1.00 71.51 C ATOM 61 O CYS A 5 9.062 9.177 -9.674 1.00 1.24 O ATOM 62 CB CYS A 5 9.337 6.071 -10.430 1.00 55.31 C ATOM 63 SG CYS A 5 8.838 4.390 -9.938 1.00 25.43 S ATOM 0 H CYS A 5 8.072 7.422 -8.250 1.00 74.00 H new ATOM 0 HA CYS A 5 10.807 6.570 -8.944 1.00 31.30 H new ATOM 0 HB2 CYS A 5 8.489 6.567 -10.902 1.00 55.31 H new ATOM 0 HB3 CYS A 5 10.123 6.000 -11.182 1.00 55.31 H new ATOM 68 N SER A 6 11.198 8.714 -10.210 1.00 11.01 N ATOM 69 CA SER A 6 11.487 10.063 -10.684 1.00 34.52 C ATOM 70 C SER A 6 11.283 10.163 -12.192 1.00 55.54 C ATOM 71 O SER A 6 12.229 10.394 -12.944 1.00 54.51 O ATOM 72 CB SER A 6 12.921 10.456 -10.324 1.00 54.22 C ATOM 73 OG SER A 6 13.261 11.711 -10.888 1.00 4.05 O ATOM 0 H SER A 6 11.984 8.067 -10.274 1.00 11.01 H new ATOM 0 HA SER A 6 10.796 10.750 -10.195 1.00 34.52 H new ATOM 0 HB2 SER A 6 13.029 10.499 -9.240 1.00 54.22 H new ATOM 0 HB3 SER A 6 13.612 9.693 -10.683 1.00 54.22 H new ATOM 0 HG SER A 6 13.219 11.652 -11.865 1.00 4.05 H new ATOM 79 N GLY A 7 10.039 9.988 -12.628 1.00 54.12 N ATOM 80 CA GLY A 7 9.731 10.063 -14.045 1.00 23.45 C ATOM 81 C GLY A 7 8.245 9.951 -14.322 1.00 63.01 C ATOM 82 O GLY A 7 7.536 10.957 -14.357 1.00 22.54 O ATOM 0 H GLY A 7 9.239 9.796 -12.025 1.00 54.12 H new ATOM 0 HA2 GLY A 7 10.102 11.007 -14.445 1.00 23.45 H new ATOM 0 HA3 GLY A 7 10.257 9.266 -14.571 1.00 23.45 H new ATOM 86 N SER A 8 7.773 8.725 -14.522 1.00 72.13 N ATOM 87 CA SER A 8 6.362 8.486 -14.804 1.00 61.10 C ATOM 88 C SER A 8 5.771 7.490 -13.811 1.00 12.45 C ATOM 89 O SER A 8 6.490 6.891 -13.010 1.00 50.41 O ATOM 90 CB SER A 8 6.187 7.964 -16.232 1.00 14.55 C ATOM 91 OG SER A 8 5.212 8.717 -16.933 1.00 42.12 O ATOM 0 H SER A 8 8.346 7.882 -14.494 1.00 72.13 H new ATOM 0 HA SER A 8 5.831 9.433 -14.703 1.00 61.10 H new ATOM 0 HB2 SER A 8 7.139 8.014 -16.760 1.00 14.55 H new ATOM 0 HB3 SER A 8 5.892 6.915 -16.206 1.00 14.55 H new ATOM 0 HG SER A 8 5.119 8.366 -17.843 1.00 42.12 H new ATOM 97 N THR A 9 4.454 7.318 -13.868 1.00 13.34 N ATOM 98 CA THR A 9 3.764 6.397 -12.973 1.00 52.34 C ATOM 99 C THR A 9 3.923 4.955 -13.440 1.00 75.15 C ATOM 100 O THR A 9 3.950 4.030 -12.630 1.00 25.42 O ATOM 101 CB THR A 9 2.263 6.730 -12.873 1.00 2.13 C ATOM 102 OG1 THR A 9 1.845 7.462 -14.030 1.00 71.24 O ATOM 103 CG2 THR A 9 1.972 7.543 -11.620 1.00 60.03 C ATOM 0 H THR A 9 3.844 7.805 -14.525 1.00 13.34 H new ATOM 0 HA THR A 9 4.220 6.510 -11.989 1.00 52.34 H new ATOM 0 HB THR A 9 1.709 5.793 -12.817 1.00 2.13 H new ATOM 0 HG1 THR A 9 2.070 8.409 -13.917 1.00 71.24 H new ATOM 0 HG21 THR A 9 0.906 7.766 -11.571 1.00 60.03 H new ATOM 0 HG22 THR A 9 2.264 6.971 -10.739 1.00 60.03 H new ATOM 0 HG23 THR A 9 2.537 8.475 -11.651 1.00 60.03 H new ATOM 111 N ALA A 10 4.027 4.771 -14.753 1.00 32.25 N ATOM 112 CA ALA A 10 4.186 3.441 -15.327 1.00 73.40 C ATOM 113 C ALA A 10 5.487 2.795 -14.864 1.00 62.34 C ATOM 114 O ALA A 10 5.546 1.586 -14.639 1.00 23.13 O ATOM 115 CB ALA A 10 4.141 3.513 -16.846 1.00 50.12 C ATOM 0 H ALA A 10 4.004 5.526 -15.438 1.00 32.25 H new ATOM 0 HA ALA A 10 3.360 2.821 -14.979 1.00 73.40 H new ATOM 0 HB1 ALA A 10 4.261 2.512 -17.261 1.00 50.12 H new ATOM 0 HB2 ALA A 10 3.183 3.925 -17.163 1.00 50.12 H new ATOM 0 HB3 ALA A 10 4.947 4.154 -17.204 1.00 50.12 H new ATOM 121 N VAL A 11 6.530 3.608 -14.726 1.00 15.04 N ATOM 122 CA VAL A 11 7.831 3.116 -14.289 1.00 73.44 C ATOM 123 C VAL A 11 7.886 2.977 -12.772 1.00 55.51 C ATOM 124 O VAL A 11 8.600 2.128 -12.242 1.00 20.45 O ATOM 125 CB VAL A 11 8.967 4.048 -14.750 1.00 71.34 C ATOM 126 CG1 VAL A 11 8.761 5.452 -14.203 1.00 62.10 C ATOM 127 CG2 VAL A 11 10.317 3.493 -14.323 1.00 63.43 C ATOM 0 H VAL A 11 6.499 4.611 -14.911 1.00 15.04 H new ATOM 0 HA VAL A 11 7.968 2.135 -14.745 1.00 73.44 H new ATOM 0 HB VAL A 11 8.950 4.102 -15.839 1.00 71.34 H new ATOM 0 HG11 VAL A 11 9.573 6.096 -14.539 1.00 62.10 H new ATOM 0 HG12 VAL A 11 7.811 5.847 -14.564 1.00 62.10 H new ATOM 0 HG13 VAL A 11 8.750 5.420 -13.114 1.00 62.10 H new ATOM 0 HG21 VAL A 11 11.108 4.164 -14.657 1.00 63.43 H new ATOM 0 HG22 VAL A 11 10.348 3.407 -13.237 1.00 63.43 H new ATOM 0 HG23 VAL A 11 10.463 2.509 -14.769 1.00 63.43 H new ATOM 137 N ALA A 12 7.125 3.819 -12.079 1.00 63.20 N ATOM 138 CA ALA A 12 7.085 3.789 -10.622 1.00 42.13 C ATOM 139 C ALA A 12 6.608 2.433 -10.114 1.00 15.12 C ATOM 140 O ALA A 12 7.211 1.849 -9.215 1.00 64.02 O ATOM 141 CB ALA A 12 6.187 4.899 -10.096 1.00 74.43 C ATOM 0 H ALA A 12 6.529 4.529 -12.503 1.00 63.20 H new ATOM 0 HA ALA A 12 8.097 3.950 -10.251 1.00 42.13 H new ATOM 0 HB1 ALA A 12 6.166 4.865 -9.007 1.00 74.43 H new ATOM 0 HB2 ALA A 12 6.574 5.865 -10.421 1.00 74.43 H new ATOM 0 HB3 ALA A 12 5.177 4.764 -10.482 1.00 74.43 H new ATOM 146 N ASN A 13 5.519 1.938 -10.694 1.00 41.55 N ATOM 147 CA ASN A 13 4.960 0.651 -10.299 1.00 13.14 C ATOM 148 C ASN A 13 5.728 -0.498 -10.945 1.00 52.30 C ATOM 149 O ASN A 13 5.769 -1.607 -10.414 1.00 35.42 O ATOM 150 CB ASN A 13 3.482 0.573 -10.686 1.00 54.02 C ATOM 151 CG ASN A 13 3.285 0.276 -12.160 1.00 63.42 C ATOM 152 OD1 ASN A 13 3.090 -0.875 -12.552 1.00 54.10 O ATOM 153 ND2 ASN A 13 3.337 1.315 -12.985 1.00 63.23 N ATOM 0 H ASN A 13 5.006 2.409 -11.439 1.00 41.55 H new ATOM 0 HA ASN A 13 5.051 0.561 -9.216 1.00 13.14 H new ATOM 0 HB2 ASN A 13 2.995 -0.202 -10.094 1.00 54.02 H new ATOM 0 HB3 ASN A 13 2.995 1.516 -10.440 1.00 54.02 H new ATOM 0 HD21 ASN A 13 3.213 1.177 -13.988 1.00 63.23 H new ATOM 0 HD22 ASN A 13 3.501 2.252 -12.616 1.00 63.23 H new ATOM 160 N SER A 14 6.336 -0.223 -12.094 1.00 41.15 N ATOM 161 CA SER A 14 7.101 -1.234 -12.816 1.00 14.25 C ATOM 162 C SER A 14 8.127 -1.894 -11.900 1.00 43.11 C ATOM 163 O SER A 14 8.317 -3.110 -11.936 1.00 32.24 O ATOM 164 CB SER A 14 7.804 -0.608 -14.022 1.00 13.04 C ATOM 165 OG SER A 14 8.756 -1.499 -14.576 1.00 20.12 O ATOM 0 H SER A 14 6.314 0.691 -12.546 1.00 41.15 H new ATOM 0 HA SER A 14 6.407 -1.998 -13.166 1.00 14.25 H new ATOM 0 HB2 SER A 14 7.066 -0.342 -14.779 1.00 13.04 H new ATOM 0 HB3 SER A 14 8.298 0.315 -13.720 1.00 13.04 H new ATOM 0 HG SER A 14 9.190 -1.076 -15.346 1.00 20.12 H new ATOM 171 N HIS A 15 8.788 -1.083 -11.080 1.00 40.43 N ATOM 172 CA HIS A 15 9.796 -1.587 -10.154 1.00 52.41 C ATOM 173 C HIS A 15 9.163 -1.973 -8.821 1.00 22.53 C ATOM 174 O HIS A 15 9.204 -3.135 -8.417 1.00 51.04 O ATOM 175 CB HIS A 15 10.884 -0.536 -9.930 1.00 32.11 C ATOM 176 CG HIS A 15 12.214 -0.921 -10.500 1.00 4.23 C ATOM 177 ND1 HIS A 15 13.106 -1.742 -9.842 1.00 11.31 N ATOM 178 CD2 HIS A 15 12.803 -0.593 -11.674 1.00 33.50 C ATOM 179 CE1 HIS A 15 14.186 -1.901 -10.586 1.00 73.31 C ATOM 180 NE2 HIS A 15 14.027 -1.215 -11.703 1.00 72.14 N ATOM 0 H HIS A 15 8.644 -0.074 -11.038 1.00 40.43 H new ATOM 0 HA HIS A 15 10.246 -2.477 -10.594 1.00 52.41 H new ATOM 0 HB2 HIS A 15 10.565 0.406 -10.377 1.00 32.11 H new ATOM 0 HB3 HIS A 15 10.993 -0.361 -8.860 1.00 32.11 H new ATOM 0 HD2 HIS A 15 12.388 0.040 -12.444 1.00 33.50 H new ATOM 0 HE1 HIS A 15 15.052 -2.492 -10.325 1.00 73.31 H new ATOM 0 HE2 HIS A 15 14.704 -1.157 -12.464 1.00 72.14 H new ATOM 188 N ASN A 16 8.580 -0.992 -8.141 1.00 54.40 N ATOM 189 CA ASN A 16 7.940 -1.229 -6.852 1.00 73.43 C ATOM 190 C ASN A 16 8.886 -1.955 -5.901 1.00 32.52 C ATOM 191 O ASN A 16 10.077 -2.092 -6.178 1.00 50.00 O ATOM 192 CB ASN A 16 6.659 -2.046 -7.038 1.00 64.32 C ATOM 193 CG ASN A 16 5.555 -1.614 -6.092 1.00 65.44 C ATOM 194 OD1 ASN A 16 5.379 -2.194 -5.021 1.00 31.03 O ATOM 195 ND2 ASN A 16 4.806 -0.591 -6.486 1.00 70.30 N ATOM 0 H ASN A 16 8.537 -0.024 -8.461 1.00 54.40 H new ATOM 0 HA ASN A 16 7.687 -0.262 -6.416 1.00 73.43 H new ATOM 0 HB2 ASN A 16 6.313 -1.944 -8.067 1.00 64.32 H new ATOM 0 HB3 ASN A 16 6.878 -3.102 -6.878 1.00 64.32 H new ATOM 0 HD21 ASN A 16 4.048 -0.255 -5.892 1.00 70.30 H new ATOM 0 HD22 ASN A 16 4.989 -0.141 -7.383 1.00 70.30 H new ATOM 201 N ALA A 17 8.346 -2.420 -4.779 1.00 3.25 N ATOM 202 CA ALA A 17 9.141 -3.134 -3.787 1.00 61.13 C ATOM 203 C ALA A 17 8.254 -3.967 -2.869 1.00 14.04 C ATOM 204 O ALA A 17 8.353 -5.193 -2.838 1.00 12.24 O ATOM 205 CB ALA A 17 9.975 -2.155 -2.974 1.00 15.01 C ATOM 0 H ALA A 17 7.361 -2.315 -4.534 1.00 3.25 H new ATOM 0 HA ALA A 17 9.811 -3.813 -4.315 1.00 61.13 H new ATOM 0 HB1 ALA A 17 10.563 -2.702 -2.237 1.00 15.01 H new ATOM 0 HB2 ALA A 17 10.644 -1.608 -3.638 1.00 15.01 H new ATOM 0 HB3 ALA A 17 9.316 -1.453 -2.463 1.00 15.01 H new ATOM 211 N GLY A 18 7.386 -3.292 -2.120 1.00 60.31 N ATOM 212 CA GLY A 18 6.494 -3.987 -1.210 1.00 2.10 C ATOM 213 C GLY A 18 5.972 -3.085 -0.109 1.00 71.12 C ATOM 214 O GLY A 18 6.383 -1.932 0.025 1.00 34.35 O ATOM 0 H GLY A 18 7.285 -2.277 -2.127 1.00 60.31 H new ATOM 0 HA2 GLY A 18 5.653 -4.395 -1.771 1.00 2.10 H new ATOM 0 HA3 GLY A 18 7.020 -4.832 -0.765 1.00 2.10 H new ATOM 218 N PRO A 19 5.042 -3.612 0.702 1.00 65.13 N ATOM 219 CA PRO A 19 4.442 -2.863 1.810 1.00 64.31 C ATOM 220 C PRO A 19 5.431 -2.614 2.944 1.00 61.03 C ATOM 221 O PRO A 19 5.378 -1.581 3.610 1.00 43.43 O ATOM 222 CB PRO A 19 3.307 -3.776 2.281 1.00 4.01 C ATOM 223 CG PRO A 19 3.730 -5.146 1.877 1.00 62.03 C ATOM 224 CD PRO A 19 4.506 -4.980 0.599 1.00 3.25 C ATOM 0 HA PRO A 19 4.110 -1.872 1.500 1.00 64.31 H new ATOM 0 HB2 PRO A 19 3.166 -3.707 3.360 1.00 4.01 H new ATOM 0 HB3 PRO A 19 2.360 -3.501 1.817 1.00 4.01 H new ATOM 0 HG2 PRO A 19 4.345 -5.608 2.649 1.00 62.03 H new ATOM 0 HG3 PRO A 19 2.866 -5.793 1.728 1.00 62.03 H new ATOM 0 HD2 PRO A 19 5.303 -5.719 0.514 1.00 3.25 H new ATOM 0 HD3 PRO A 19 3.868 -5.097 -0.277 1.00 3.25 H new ATOM 232 N ALA A 20 6.332 -3.567 3.157 1.00 22.31 N ATOM 233 CA ALA A 20 7.334 -3.449 4.209 1.00 65.32 C ATOM 234 C ALA A 20 8.704 -3.113 3.627 1.00 35.33 C ATOM 235 O ALA A 20 9.734 -3.393 4.239 1.00 25.34 O ATOM 236 CB ALA A 20 7.404 -4.736 5.018 1.00 0.23 C ATOM 0 H ALA A 20 6.389 -4.429 2.615 1.00 22.31 H new ATOM 0 HA ALA A 20 7.038 -2.633 4.869 1.00 65.32 H new ATOM 0 HB1 ALA A 20 8.156 -4.634 5.800 1.00 0.23 H new ATOM 0 HB2 ALA A 20 6.433 -4.934 5.472 1.00 0.23 H new ATOM 0 HB3 ALA A 20 7.673 -5.564 4.362 1.00 0.23 H new ATOM 242 N TYR A 21 8.706 -2.513 2.443 1.00 45.44 N ATOM 243 CA TYR A 21 9.949 -2.141 1.777 1.00 25.30 C ATOM 244 C TYR A 21 9.868 -0.722 1.223 1.00 21.11 C ATOM 245 O TYR A 21 8.862 -0.331 0.630 1.00 65.25 O ATOM 246 CB TYR A 21 10.261 -3.125 0.647 1.00 0.54 C ATOM 247 CG TYR A 21 10.596 -4.517 1.132 1.00 62.00 C ATOM 248 CD1 TYR A 21 11.897 -5.002 1.067 1.00 73.00 C ATOM 249 CD2 TYR A 21 9.613 -5.348 1.654 1.00 74.13 C ATOM 250 CE1 TYR A 21 12.208 -6.274 1.508 1.00 53.12 C ATOM 251 CE2 TYR A 21 9.915 -6.621 2.098 1.00 14.43 C ATOM 252 CZ TYR A 21 11.213 -7.079 2.023 1.00 24.00 C ATOM 253 OH TYR A 21 11.518 -8.347 2.463 1.00 0.45 O ATOM 0 H TYR A 21 7.861 -2.273 1.924 1.00 45.44 H new ATOM 0 HA TYR A 21 10.751 -2.178 2.514 1.00 25.30 H new ATOM 0 HB2 TYR A 21 9.403 -3.179 -0.023 1.00 0.54 H new ATOM 0 HB3 TYR A 21 11.098 -2.741 0.063 1.00 0.54 H new ATOM 0 HD1 TYR A 21 12.678 -4.374 0.665 1.00 73.00 H new ATOM 0 HD2 TYR A 21 8.595 -4.993 1.714 1.00 74.13 H new ATOM 0 HE1 TYR A 21 13.224 -6.636 1.450 1.00 53.12 H new ATOM 0 HE2 TYR A 21 9.138 -7.254 2.502 1.00 14.43 H new ATOM 0 HH TYR A 21 10.706 -8.782 2.797 1.00 0.45 H new ATOM 263 N CYS A 22 10.935 0.045 1.421 1.00 53.20 N ATOM 264 CA CYS A 22 10.987 1.421 0.942 1.00 12.33 C ATOM 265 C CYS A 22 12.035 1.576 -0.156 1.00 21.12 C ATOM 266 O CYS A 22 13.187 1.174 0.009 1.00 1.35 O ATOM 267 CB CYS A 22 11.299 2.374 2.098 1.00 32.12 C ATOM 268 SG CYS A 22 9.938 2.562 3.295 1.00 51.14 S ATOM 0 H CYS A 22 11.775 -0.263 1.910 1.00 53.20 H new ATOM 0 HA CYS A 22 10.011 1.672 0.526 1.00 12.33 H new ATOM 0 HB2 CYS A 22 12.183 2.014 2.623 1.00 32.12 H new ATOM 0 HB3 CYS A 22 11.548 3.354 1.690 1.00 32.12 H new ATOM 273 N VAL A 23 11.627 2.161 -1.277 1.00 43.24 N ATOM 274 CA VAL A 23 12.531 2.371 -2.403 1.00 35.44 C ATOM 275 C VAL A 23 12.290 3.727 -3.055 1.00 51.14 C ATOM 276 O VAL A 23 11.148 4.126 -3.280 1.00 70.22 O ATOM 277 CB VAL A 23 12.370 1.266 -3.464 1.00 52.54 C ATOM 278 CG1 VAL A 23 13.375 1.458 -4.590 1.00 72.41 C ATOM 279 CG2 VAL A 23 12.522 -0.108 -2.830 1.00 50.04 C ATOM 0 H VAL A 23 10.677 2.498 -1.431 1.00 43.24 H new ATOM 0 HA VAL A 23 13.546 2.338 -2.006 1.00 35.44 H new ATOM 0 HB VAL A 23 11.368 1.335 -3.887 1.00 52.54 H new ATOM 0 HG11 VAL A 23 13.247 0.669 -5.331 1.00 72.41 H new ATOM 0 HG12 VAL A 23 13.213 2.427 -5.061 1.00 72.41 H new ATOM 0 HG13 VAL A 23 14.386 1.416 -4.186 1.00 72.41 H new ATOM 0 HG21 VAL A 23 12.405 -0.876 -3.594 1.00 50.04 H new ATOM 0 HG22 VAL A 23 13.510 -0.193 -2.378 1.00 50.04 H new ATOM 0 HG23 VAL A 23 11.760 -0.241 -2.062 1.00 50.04 H new ATOM 289 N GLY A 24 13.375 4.433 -3.358 1.00 43.04 N ATOM 290 CA GLY A 24 13.261 5.738 -3.983 1.00 70.22 C ATOM 291 C GLY A 24 14.143 5.873 -5.208 1.00 44.42 C ATOM 292 O GLY A 24 15.369 5.902 -5.099 1.00 4.24 O ATOM 0 H GLY A 24 14.331 4.125 -3.182 1.00 43.04 H new ATOM 0 HA2 GLY A 24 12.223 5.913 -4.266 1.00 70.22 H new ATOM 0 HA3 GLY A 24 13.528 6.508 -3.260 1.00 70.22 H new ATOM 296 N TYR A 25 13.520 5.955 -6.378 1.00 51.12 N ATOM 297 CA TYR A 25 14.257 6.084 -7.630 1.00 31.13 C ATOM 298 C TYR A 25 14.686 7.529 -7.863 1.00 53.31 C ATOM 299 O TYR A 25 13.868 8.385 -8.203 1.00 11.12 O ATOM 300 CB TYR A 25 13.402 5.598 -8.802 1.00 2.24 C ATOM 301 CG TYR A 25 14.207 4.983 -9.924 1.00 20.31 C ATOM 302 CD1 TYR A 25 14.428 5.676 -11.108 1.00 0.04 C ATOM 303 CD2 TYR A 25 14.746 3.708 -9.801 1.00 74.12 C ATOM 304 CE1 TYR A 25 15.162 5.118 -12.136 1.00 61.41 C ATOM 305 CE2 TYR A 25 15.482 3.142 -10.824 1.00 2.23 C ATOM 306 CZ TYR A 25 15.688 3.851 -11.989 1.00 75.22 C ATOM 307 OH TYR A 25 16.419 3.290 -13.011 1.00 5.13 O ATOM 0 H TYR A 25 12.506 5.934 -6.486 1.00 51.12 H new ATOM 0 HA TYR A 25 15.152 5.465 -7.561 1.00 31.13 H new ATOM 0 HB2 TYR A 25 12.683 4.864 -8.437 1.00 2.24 H new ATOM 0 HB3 TYR A 25 12.829 6.437 -9.195 1.00 2.24 H new ATOM 0 HD1 TYR A 25 14.019 6.668 -11.226 1.00 0.04 H new ATOM 0 HD2 TYR A 25 14.587 3.150 -8.890 1.00 74.12 H new ATOM 0 HE1 TYR A 25 15.323 5.670 -13.050 1.00 61.41 H new ATOM 0 HE2 TYR A 25 15.894 2.150 -10.712 1.00 2.23 H new ATOM 0 HH TYR A 25 16.718 2.395 -12.746 1.00 5.13 H new ATOM 317 N CYS A 26 15.975 7.794 -7.679 1.00 13.21 N ATOM 318 CA CYS A 26 16.515 9.135 -7.869 1.00 22.21 C ATOM 319 C CYS A 26 17.215 9.253 -9.220 1.00 23.43 C ATOM 320 O CYS A 26 17.080 10.258 -9.915 1.00 54.14 O ATOM 321 CB CYS A 26 17.494 9.477 -6.743 1.00 55.05 C ATOM 322 SG CYS A 26 16.834 9.184 -5.071 1.00 3.54 S ATOM 0 H CYS A 26 16.665 7.097 -7.398 1.00 13.21 H new ATOM 0 HA CYS A 26 15.685 9.841 -7.847 1.00 22.21 H new ATOM 0 HB2 CYS A 26 18.401 8.887 -6.873 1.00 55.05 H new ATOM 0 HB3 CYS A 26 17.780 10.525 -6.831 1.00 55.05 H new ATOM 327 N GLY A 27 17.965 8.217 -9.584 1.00 72.52 N ATOM 328 CA GLY A 27 18.675 8.223 -10.850 1.00 11.42 C ATOM 329 C GLY A 27 19.965 9.016 -10.786 1.00 42.33 C ATOM 330 O GLY A 27 20.902 8.635 -10.086 1.00 13.14 O ATOM 0 H GLY A 27 18.094 7.374 -9.025 1.00 72.52 H new ATOM 0 HA2 GLY A 27 18.897 7.197 -11.144 1.00 11.42 H new ATOM 0 HA3 GLY A 27 18.031 8.644 -11.622 1.00 11.42 H new ATOM 334 N ASN A 28 20.015 10.122 -11.522 1.00 2.23 N ATOM 335 CA ASN A 28 21.202 10.970 -11.548 1.00 32.23 C ATOM 336 C ASN A 28 20.827 12.436 -11.352 1.00 24.21 C ATOM 337 O ASN A 28 20.450 13.122 -12.300 1.00 53.42 O ATOM 338 CB ASN A 28 21.950 10.795 -12.871 1.00 11.21 C ATOM 339 CG ASN A 28 22.658 9.457 -12.963 1.00 14.13 C ATOM 340 OD1 ASN A 28 23.858 9.358 -12.708 1.00 10.51 O ATOM 341 ND2 ASN A 28 21.915 8.419 -13.329 1.00 33.15 N ATOM 0 H ASN A 28 19.248 10.452 -12.108 1.00 2.23 H new ATOM 0 HA ASN A 28 21.853 10.667 -10.728 1.00 32.23 H new ATOM 0 HB2 ASN A 28 21.246 10.888 -13.698 1.00 11.21 H new ATOM 0 HB3 ASN A 28 22.680 11.597 -12.982 1.00 11.21 H new ATOM 0 HD21 ASN A 28 22.336 7.493 -13.408 1.00 33.15 H new ATOM 0 HD22 ASN A 28 20.923 8.547 -13.531 1.00 33.15 H new ATOM 348 N ASN A 29 20.936 12.908 -10.114 1.00 50.44 N ATOM 349 CA ASN A 29 20.609 14.293 -9.794 1.00 0.04 C ATOM 350 C ASN A 29 21.392 14.768 -8.573 1.00 51.14 C ATOM 351 O ASN A 29 22.154 15.731 -8.648 1.00 63.30 O ATOM 352 CB ASN A 29 19.107 14.438 -9.539 1.00 4.45 C ATOM 353 CG ASN A 29 18.275 14.032 -10.739 1.00 70.12 C ATOM 354 OD1 ASN A 29 18.200 14.758 -11.731 1.00 34.33 O ATOM 355 ND2 ASN A 29 17.645 12.866 -10.655 1.00 14.25 N ATOM 0 H ASN A 29 21.248 12.353 -9.317 1.00 50.44 H new ATOM 0 HA ASN A 29 20.888 14.913 -10.646 1.00 0.04 H new ATOM 0 HB2 ASN A 29 18.826 13.826 -8.682 1.00 4.45 H new ATOM 0 HB3 ASN A 29 18.884 15.473 -9.279 1.00 4.45 H new ATOM 0 HD21 ASN A 29 17.071 12.540 -11.432 1.00 14.25 H new ATOM 0 HD22 ASN A 29 17.736 12.297 -9.813 1.00 14.25 H new ATOM 362 N GLY A 30 21.198 14.085 -7.449 1.00 74.23 N ATOM 363 CA GLY A 30 21.892 14.451 -6.229 1.00 43.10 C ATOM 364 C GLY A 30 21.515 13.565 -5.059 1.00 21.33 C ATOM 365 O GLY A 30 20.600 12.747 -5.159 1.00 42.12 O ATOM 0 H GLY A 30 20.572 13.284 -7.362 1.00 74.23 H new ATOM 0 HA2 GLY A 30 22.968 14.391 -6.395 1.00 43.10 H new ATOM 0 HA3 GLY A 30 21.665 15.488 -5.983 1.00 43.10 H new ATOM 369 N VAL A 31 22.223 13.725 -3.945 1.00 33.32 N ATOM 370 CA VAL A 31 21.958 12.932 -2.750 1.00 72.02 C ATOM 371 C VAL A 31 20.607 13.291 -2.141 1.00 22.12 C ATOM 372 O VAL A 31 19.861 12.417 -1.700 1.00 75.24 O ATOM 373 CB VAL A 31 23.057 13.131 -1.689 1.00 55.14 C ATOM 374 CG1 VAL A 31 22.868 12.158 -0.536 1.00 33.04 C ATOM 375 CG2 VAL A 31 24.434 12.970 -2.313 1.00 65.04 C ATOM 0 H VAL A 31 22.984 14.396 -3.845 1.00 33.32 H new ATOM 0 HA VAL A 31 21.948 11.887 -3.059 1.00 72.02 H new ATOM 0 HB VAL A 31 22.978 14.144 -1.294 1.00 55.14 H new ATOM 0 HG11 VAL A 31 23.653 12.313 0.204 1.00 33.04 H new ATOM 0 HG12 VAL A 31 21.896 12.326 -0.073 1.00 33.04 H new ATOM 0 HG13 VAL A 31 22.919 11.136 -0.911 1.00 33.04 H new ATOM 0 HG21 VAL A 31 25.199 13.114 -1.549 1.00 65.04 H new ATOM 0 HG22 VAL A 31 24.527 11.970 -2.736 1.00 65.04 H new ATOM 0 HG23 VAL A 31 24.565 13.711 -3.102 1.00 65.04 H new ATOM 385 N VAL A 32 20.299 14.584 -2.119 1.00 72.20 N ATOM 386 CA VAL A 32 19.037 15.059 -1.565 1.00 52.51 C ATOM 387 C VAL A 32 17.851 14.357 -2.217 1.00 21.03 C ATOM 388 O VAL A 32 16.984 13.813 -1.532 1.00 54.41 O ATOM 389 CB VAL A 32 18.882 16.581 -1.748 1.00 33.03 C ATOM 390 CG1 VAL A 32 17.547 17.052 -1.191 1.00 1.52 C ATOM 391 CG2 VAL A 32 20.036 17.317 -1.084 1.00 53.20 C ATOM 0 H VAL A 32 20.906 15.321 -2.478 1.00 72.20 H new ATOM 0 HA VAL A 32 19.052 14.827 -0.500 1.00 52.51 H new ATOM 0 HB VAL A 32 18.903 16.806 -2.814 1.00 33.03 H new ATOM 0 HG11 VAL A 32 17.455 18.129 -1.329 1.00 1.52 H new ATOM 0 HG12 VAL A 32 16.736 16.548 -1.716 1.00 1.52 H new ATOM 0 HG13 VAL A 32 17.493 16.816 -0.128 1.00 1.52 H new ATOM 0 HG21 VAL A 32 19.911 18.391 -1.223 1.00 53.20 H new ATOM 0 HG22 VAL A 32 20.049 17.088 -0.018 1.00 53.20 H new ATOM 0 HG23 VAL A 32 20.977 17.000 -1.534 1.00 53.20 H new ATOM 401 N THR A 33 17.819 14.371 -3.546 1.00 22.12 N ATOM 402 CA THR A 33 16.740 13.736 -4.291 1.00 73.01 C ATOM 403 C THR A 33 16.602 12.266 -3.914 1.00 33.54 C ATOM 404 O THR A 33 15.501 11.786 -3.641 1.00 62.41 O ATOM 405 CB THR A 33 16.966 13.845 -5.811 1.00 25.12 C ATOM 406 OG1 THR A 33 17.855 14.931 -6.097 1.00 31.11 O ATOM 407 CG2 THR A 33 15.649 14.055 -6.541 1.00 14.41 C ATOM 0 H THR A 33 18.529 14.816 -4.128 1.00 22.12 H new ATOM 0 HA THR A 33 15.823 14.263 -4.029 1.00 73.01 H new ATOM 0 HB THR A 33 17.409 12.912 -6.158 1.00 25.12 H new ATOM 0 HG1 THR A 33 17.871 15.095 -7.063 1.00 31.11 H new ATOM 0 HG21 THR A 33 15.835 14.129 -7.613 1.00 14.41 H new ATOM 0 HG22 THR A 33 14.986 13.212 -6.345 1.00 14.41 H new ATOM 0 HG23 THR A 33 15.181 14.974 -6.190 1.00 14.41 H new ATOM 415 N ARG A 34 17.725 11.555 -3.899 1.00 12.23 N ATOM 416 CA ARG A 34 17.728 10.139 -3.555 1.00 24.54 C ATOM 417 C ARG A 34 17.012 9.899 -2.229 1.00 4.35 C ATOM 418 O ARG A 34 16.409 8.848 -2.018 1.00 65.13 O ATOM 419 CB ARG A 34 19.164 9.615 -3.473 1.00 55.23 C ATOM 420 CG ARG A 34 19.268 8.209 -2.907 1.00 33.43 C ATOM 421 CD ARG A 34 19.600 8.229 -1.423 1.00 12.02 C ATOM 422 NE ARG A 34 19.537 6.896 -0.829 1.00 55.14 N ATOM 423 CZ ARG A 34 20.517 6.005 -0.919 1.00 22.44 C ATOM 424 NH1 ARG A 34 20.385 4.812 -0.352 1.00 1.12 N ATOM 425 NH2 ARG A 34 21.631 6.303 -1.573 1.00 60.32 N ATOM 0 H ARG A 34 18.644 11.937 -4.121 1.00 12.23 H new ATOM 0 HA ARG A 34 17.195 9.600 -4.338 1.00 24.54 H new ATOM 0 HB2 ARG A 34 19.604 9.630 -4.470 1.00 55.23 H new ATOM 0 HB3 ARG A 34 19.754 10.291 -2.854 1.00 55.23 H new ATOM 0 HG2 ARG A 34 18.327 7.682 -3.063 1.00 33.43 H new ATOM 0 HG3 ARG A 34 20.037 7.655 -3.446 1.00 33.43 H new ATOM 0 HD2 ARG A 34 20.599 8.642 -1.281 1.00 12.02 H new ATOM 0 HD3 ARG A 34 18.905 8.890 -0.905 1.00 12.02 H new ATOM 0 HE ARG A 34 18.694 6.636 -0.317 1.00 55.14 H new ATOM 0 HH11 ARG A 34 19.530 4.579 0.153 1.00 1.12 H new ATOM 0 HH12 ARG A 34 21.138 4.128 -0.422 1.00 1.12 H new ATOM 0 HH21 ARG A 34 21.737 7.219 -2.009 1.00 60.32 H new ATOM 0 HH22 ARG A 34 22.382 5.616 -1.640 1.00 60.32 H new ATOM 438 N ASN A 35 17.085 10.883 -1.337 1.00 75.32 N ATOM 439 CA ASN A 35 16.444 10.779 -0.031 1.00 24.30 C ATOM 440 C ASN A 35 14.967 11.151 -0.118 1.00 24.02 C ATOM 441 O ASN A 35 14.112 10.477 0.455 1.00 21.22 O ATOM 442 CB ASN A 35 17.151 11.684 0.980 1.00 24.41 C ATOM 443 CG ASN A 35 18.594 11.277 1.210 1.00 43.34 C ATOM 444 OD1 ASN A 35 19.508 12.229 1.058 1.00 74.55 O flip ATOM 445 ND2 ASN A 35 18.884 10.122 1.520 1.00 11.14 N flip ATOM 0 H ASN A 35 17.581 11.760 -1.495 1.00 75.32 H new ATOM 0 HA ASN A 35 16.520 9.744 0.302 1.00 24.30 H new ATOM 0 HB2 ASN A 35 17.119 12.714 0.626 1.00 24.41 H new ATOM 0 HB3 ASN A 35 16.613 11.656 1.927 1.00 24.41 H new ATOM 0 HD21 ASN A 35 18.149 9.423 1.626 1.00 11.14 H new ATOM 0 HD22 ASN A 35 19.859 9.864 1.671 1.00 11.14 H new ATOM 452 N ALA A 36 14.676 12.229 -0.839 1.00 71.50 N ATOM 453 CA ALA A 36 13.303 12.689 -1.003 1.00 52.24 C ATOM 454 C ALA A 36 12.398 11.558 -1.480 1.00 53.32 C ATOM 455 O ALA A 36 11.280 11.397 -0.992 1.00 1.42 O ATOM 456 CB ALA A 36 13.251 13.856 -1.978 1.00 53.14 C ATOM 0 H ALA A 36 15.372 12.799 -1.318 1.00 71.50 H new ATOM 0 HA ALA A 36 12.940 13.024 -0.032 1.00 52.24 H new ATOM 0 HB1 ALA A 36 12.220 14.190 -2.091 1.00 53.14 H new ATOM 0 HB2 ALA A 36 13.858 14.677 -1.596 1.00 53.14 H new ATOM 0 HB3 ALA A 36 13.638 13.539 -2.946 1.00 53.14 H new ATOM 462 N ASN A 37 12.888 10.778 -2.438 1.00 21.34 N ATOM 463 CA ASN A 37 12.122 9.662 -2.981 1.00 42.03 C ATOM 464 C ASN A 37 11.903 8.586 -1.923 1.00 33.44 C ATOM 465 O ASN A 37 10.768 8.205 -1.635 1.00 42.42 O ATOM 466 CB ASN A 37 12.842 9.064 -4.191 1.00 62.35 C ATOM 467 CG ASN A 37 12.814 9.986 -5.395 1.00 60.21 C ATOM 468 OD1 ASN A 37 12.113 9.569 -6.443 1.00 63.03 O flip ATOM 469 ND2 ASN A 37 13.415 11.060 -5.382 1.00 61.02 N flip ATOM 0 H ASN A 37 13.811 10.898 -2.854 1.00 21.34 H new ATOM 0 HA ASN A 37 11.149 10.040 -3.295 1.00 42.03 H new ATOM 0 HB2 ASN A 37 13.877 8.850 -3.925 1.00 62.35 H new ATOM 0 HB3 ASN A 37 12.377 8.114 -4.454 1.00 62.35 H new ATOM 0 HD21 ASN A 37 13.941 11.340 -4.554 1.00 61.02 H new ATOM 0 HD22 ASN A 37 13.387 11.670 -6.199 1.00 61.02 H new ATOM 476 N ALA A 38 12.997 8.099 -1.346 1.00 13.13 N ATOM 477 CA ALA A 38 12.924 7.069 -0.317 1.00 61.21 C ATOM 478 C ALA A 38 12.039 7.512 0.843 1.00 51.34 C ATOM 479 O ALA A 38 11.475 6.685 1.557 1.00 23.42 O ATOM 480 CB ALA A 38 14.319 6.723 0.183 1.00 11.31 C ATOM 0 H ALA A 38 13.944 8.401 -1.574 1.00 13.13 H new ATOM 0 HA ALA A 38 12.477 6.179 -0.760 1.00 61.21 H new ATOM 0 HB1 ALA A 38 14.250 5.953 0.951 1.00 11.31 H new ATOM 0 HB2 ALA A 38 14.922 6.355 -0.647 1.00 11.31 H new ATOM 0 HB3 ALA A 38 14.786 7.614 0.604 1.00 11.31 H new ATOM 486 N ASN A 39 11.922 8.824 1.024 1.00 70.21 N ATOM 487 CA ASN A 39 11.106 9.377 2.099 1.00 51.15 C ATOM 488 C ASN A 39 9.621 9.169 1.816 1.00 0.22 C ATOM 489 O ASN A 39 8.823 8.984 2.735 1.00 1.43 O ATOM 490 CB ASN A 39 11.399 10.868 2.274 1.00 43.42 C ATOM 491 CG ASN A 39 10.391 11.554 3.176 1.00 63.10 C ATOM 492 OD1 ASN A 39 10.113 11.088 4.281 1.00 72.11 O ATOM 493 ND2 ASN A 39 9.839 12.667 2.707 1.00 34.32 N ATOM 0 H ASN A 39 12.382 9.523 0.441 1.00 70.21 H new ATOM 0 HA ASN A 39 11.359 8.853 3.021 1.00 51.15 H new ATOM 0 HB2 ASN A 39 12.399 10.993 2.690 1.00 43.42 H new ATOM 0 HB3 ASN A 39 11.398 11.353 1.298 1.00 43.42 H new ATOM 0 HD21 ASN A 39 9.154 13.173 3.269 1.00 34.32 H new ATOM 0 HD22 ASN A 39 10.100 13.016 1.785 1.00 34.32 H new ATOM 500 N VAL A 40 9.257 9.200 0.538 1.00 42.30 N ATOM 501 CA VAL A 40 7.869 9.014 0.133 1.00 30.35 C ATOM 502 C VAL A 40 7.479 7.540 0.172 1.00 53.43 C ATOM 503 O VAL A 40 6.327 7.200 0.438 1.00 74.33 O ATOM 504 CB VAL A 40 7.618 9.563 -1.283 1.00 45.24 C ATOM 505 CG1 VAL A 40 6.140 9.484 -1.633 1.00 43.24 C ATOM 506 CG2 VAL A 40 8.126 10.993 -1.397 1.00 61.35 C ATOM 0 H VAL A 40 9.905 9.352 -0.235 1.00 42.30 H new ATOM 0 HA VAL A 40 7.255 9.569 0.843 1.00 30.35 H new ATOM 0 HB VAL A 40 8.168 8.948 -1.995 1.00 45.24 H new ATOM 0 HG11 VAL A 40 5.982 9.877 -2.638 1.00 43.24 H new ATOM 0 HG12 VAL A 40 5.812 8.445 -1.594 1.00 43.24 H new ATOM 0 HG13 VAL A 40 5.565 10.073 -0.919 1.00 43.24 H new ATOM 0 HG21 VAL A 40 7.941 11.366 -2.404 1.00 61.35 H new ATOM 0 HG22 VAL A 40 7.605 11.623 -0.676 1.00 61.35 H new ATOM 0 HG23 VAL A 40 9.196 11.016 -1.193 1.00 61.35 H new ATOM 516 N ALA A 41 8.447 6.670 -0.096 1.00 1.44 N ATOM 517 CA ALA A 41 8.206 5.233 -0.089 1.00 73.13 C ATOM 518 C ALA A 41 8.280 4.670 1.326 1.00 60.11 C ATOM 519 O ALA A 41 7.378 3.961 1.772 1.00 75.13 O ATOM 520 CB ALA A 41 9.204 4.526 -0.994 1.00 4.03 C ATOM 0 H ALA A 41 9.406 6.936 -0.321 1.00 1.44 H new ATOM 0 HA ALA A 41 7.200 5.057 -0.469 1.00 73.13 H new ATOM 0 HB1 ALA A 41 9.012 3.453 -0.979 1.00 4.03 H new ATOM 0 HB2 ALA A 41 9.099 4.899 -2.013 1.00 4.03 H new ATOM 0 HB3 ALA A 41 10.217 4.718 -0.639 1.00 4.03 H new ATOM 526 N LYS A 42 9.362 4.989 2.029 1.00 55.44 N ATOM 527 CA LYS A 42 9.554 4.516 3.394 1.00 5.33 C ATOM 528 C LYS A 42 8.335 4.829 4.256 1.00 44.41 C ATOM 529 O LYS A 42 8.014 4.091 5.188 1.00 51.04 O ATOM 530 CB LYS A 42 10.803 5.157 4.006 1.00 34.41 C ATOM 531 CG LYS A 42 10.616 6.617 4.381 1.00 71.43 C ATOM 532 CD LYS A 42 11.889 7.211 4.958 1.00 2.44 C ATOM 533 CE LYS A 42 12.172 6.676 6.354 1.00 74.44 C ATOM 534 NZ LYS A 42 13.161 5.563 6.331 1.00 73.43 N ATOM 0 H LYS A 42 10.119 5.574 1.675 1.00 55.44 H new ATOM 0 HA LYS A 42 9.686 3.434 3.362 1.00 5.33 H new ATOM 0 HB2 LYS A 42 11.090 4.596 4.895 1.00 34.41 H new ATOM 0 HB3 LYS A 42 11.627 5.075 3.298 1.00 34.41 H new ATOM 0 HG2 LYS A 42 10.315 7.184 3.500 1.00 71.43 H new ATOM 0 HG3 LYS A 42 9.809 6.706 5.108 1.00 71.43 H new ATOM 0 HD2 LYS A 42 12.729 6.981 4.302 1.00 2.44 H new ATOM 0 HD3 LYS A 42 11.801 8.297 4.994 1.00 2.44 H new ATOM 0 HE2 LYS A 42 12.548 7.483 6.983 1.00 74.44 H new ATOM 0 HE3 LYS A 42 11.243 6.327 6.805 1.00 74.44 H new ATOM 0 HZ1 LYS A 42 12.920 4.869 7.067 1.00 73.43 H new ATOM 0 HZ2 LYS A 42 13.142 5.101 5.400 1.00 73.43 H new ATOM 0 HZ3 LYS A 42 14.113 5.941 6.510 1.00 73.43 H new ATOM 547 N THR A 43 7.658 5.929 3.938 1.00 22.43 N ATOM 548 CA THR A 43 6.474 6.339 4.683 1.00 65.11 C ATOM 549 C THR A 43 5.240 5.575 4.218 1.00 41.04 C ATOM 550 O THR A 43 4.371 5.233 5.019 1.00 25.14 O ATOM 551 CB THR A 43 6.214 7.850 4.536 1.00 5.14 C ATOM 552 OG1 THR A 43 7.377 8.588 4.929 1.00 64.41 O ATOM 553 CG2 THR A 43 5.026 8.279 5.383 1.00 11.32 C ATOM 0 H THR A 43 7.910 6.551 3.170 1.00 22.43 H new ATOM 0 HA THR A 43 6.665 6.111 5.732 1.00 65.11 H new ATOM 0 HB THR A 43 5.989 8.057 3.490 1.00 5.14 H new ATOM 0 HG1 THR A 43 8.064 8.509 4.235 1.00 64.41 H new ATOM 0 HG21 THR A 43 4.861 9.350 5.263 1.00 11.32 H new ATOM 0 HG22 THR A 43 4.136 7.737 5.063 1.00 11.32 H new ATOM 0 HG23 THR A 43 5.228 8.058 6.431 1.00 11.32 H new ATOM 561 N ALA A 44 5.169 5.310 2.917 1.00 22.12 N ATOM 562 CA ALA A 44 4.042 4.584 2.346 1.00 70.40 C ATOM 563 C ALA A 44 4.104 3.103 2.706 1.00 53.12 C ATOM 564 O ALA A 44 4.721 2.307 1.997 1.00 41.43 O ATOM 565 CB ALA A 44 4.011 4.761 0.835 1.00 21.21 C ATOM 0 H ALA A 44 5.879 5.588 2.239 1.00 22.12 H new ATOM 0 HA ALA A 44 3.125 4.996 2.768 1.00 70.40 H new ATOM 0 HB1 ALA A 44 3.164 4.213 0.422 1.00 21.21 H new ATOM 0 HB2 ALA A 44 3.911 5.819 0.595 1.00 21.21 H new ATOM 0 HB3 ALA A 44 4.936 4.377 0.405 1.00 21.21 H new TER 571 ALA A 44