USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 SER OG : rot 180:sc= -0.113 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0946 USER MOD Single : A 1 TRP N :NH3+ 168:sc= -0.444 (180deg=-0.583) USER MOD Single : A 6 SER OG : rot -60:sc= 0.366 USER MOD Single : A 13 ASN : amide:sc= -0.0358 X(o=-0.036,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= -0.646 K(o=-0.65,f=-1.3) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0109 X(o=-0.011,f=-0.011) USER MOD Single : A 29 ASN : amide:sc= -1.21 X(o=-1.2,f=-1.2) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0767 USER MOD Single : A 35 ASN : amide:sc= -0.866 K(o=-0.87,f=-0.018) USER MOD Single : A 37 ASN : amide:sc= -1.09 K(o=-1.1,f=-1.9!) USER MOD Single : A 39 ASN : amide:sc= -0.457 K(o=-0.46,f=-5.4!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -93:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.169 -0.856 -0.132 1.00 15.14 N ATOM 2 CA TRP A 1 2.616 -0.067 -1.227 1.00 13.34 C ATOM 3 C TRP A 1 3.387 1.236 -1.402 1.00 44.51 C ATOM 4 O TRP A 1 2.849 2.226 -1.896 1.00 52.11 O ATOM 5 CB TRP A 1 1.137 0.232 -0.972 1.00 24.23 C ATOM 6 CG TRP A 1 0.239 -0.227 -2.080 1.00 31.40 C ATOM 7 CD1 TRP A 1 -0.966 -0.858 -1.951 1.00 2.44 C ATOM 8 CD2 TRP A 1 0.475 -0.094 -3.486 1.00 2.13 C ATOM 9 NE1 TRP A 1 -1.493 -1.124 -3.191 1.00 43.24 N ATOM 10 CE2 TRP A 1 -0.628 -0.664 -4.150 1.00 34.53 C ATOM 11 CE3 TRP A 1 1.510 0.454 -4.248 1.00 62.12 C ATOM 12 CZ2 TRP A 1 -0.723 -0.703 -5.538 1.00 40.22 C ATOM 13 CZ3 TRP A 1 1.415 0.415 -5.626 1.00 60.23 C ATOM 14 CH2 TRP A 1 0.305 -0.159 -6.260 1.00 31.31 C ATOM 0 H1 TRP A 1 2.516 -1.631 0.102 1.00 15.14 H new ATOM 0 H2 TRP A 1 4.087 -1.252 -0.418 1.00 15.14 H new ATOM 0 H3 TRP A 1 3.299 -0.249 0.702 1.00 15.14 H new ATOM 0 HA TRP A 1 2.709 -0.649 -2.144 1.00 13.34 H new ATOM 0 HB2 TRP A 1 0.831 -0.249 -0.043 1.00 24.23 H new ATOM 0 HB3 TRP A 1 1.010 1.305 -0.832 1.00 24.23 H new ATOM 0 HD1 TRP A 1 -1.435 -1.111 -1.012 1.00 2.44 H new ATOM 0 HE1 TRP A 1 -2.383 -1.588 -3.369 1.00 43.24 H new ATOM 0 HE3 TRP A 1 2.369 0.900 -3.769 1.00 62.12 H new ATOM 0 HZ2 TRP A 1 -1.577 -1.147 -6.028 1.00 40.22 H new ATOM 0 HZ3 TRP A 1 2.210 0.834 -6.225 1.00 60.23 H new ATOM 0 HH2 TRP A 1 0.260 -0.172 -7.339 1.00 31.31 H new ATOM 25 N GLY A 2 4.653 1.230 -0.994 1.00 71.32 N ATOM 26 CA GLY A 2 5.478 2.418 -1.115 1.00 73.43 C ATOM 27 C GLY A 2 6.470 2.321 -2.257 1.00 73.33 C ATOM 28 O GLY A 2 7.574 1.803 -2.088 1.00 60.32 O ATOM 0 H GLY A 2 5.122 0.423 -0.582 1.00 71.32 H new ATOM 0 HA2 GLY A 2 4.838 3.287 -1.267 1.00 73.43 H new ATOM 0 HA3 GLY A 2 6.018 2.578 -0.182 1.00 73.43 H new ATOM 32 N CYS A 3 6.076 2.819 -3.425 1.00 21.43 N ATOM 33 CA CYS A 3 6.937 2.784 -4.601 1.00 1.43 C ATOM 34 C CYS A 3 6.919 4.126 -5.328 1.00 32.05 C ATOM 35 O CYS A 3 5.890 4.542 -5.859 1.00 54.35 O ATOM 36 CB CYS A 3 6.493 1.671 -5.551 1.00 64.33 C ATOM 37 SG CYS A 3 7.783 0.432 -5.899 1.00 1.01 S ATOM 0 H CYS A 3 5.166 3.252 -3.582 1.00 21.43 H new ATOM 0 HA CYS A 3 7.956 2.584 -4.269 1.00 1.43 H new ATOM 0 HB2 CYS A 3 5.626 1.167 -5.123 1.00 64.33 H new ATOM 0 HB3 CYS A 3 6.170 2.118 -6.491 1.00 64.33 H new ATOM 42 N VAL A 4 8.065 4.798 -5.346 1.00 43.42 N ATOM 43 CA VAL A 4 8.182 6.092 -6.008 1.00 43.05 C ATOM 44 C VAL A 4 9.231 6.051 -7.114 1.00 61.41 C ATOM 45 O VAL A 4 10.218 5.320 -7.022 1.00 2.14 O ATOM 46 CB VAL A 4 8.551 7.204 -5.008 1.00 34.41 C ATOM 47 CG1 VAL A 4 9.918 6.939 -4.396 1.00 13.45 C ATOM 48 CG2 VAL A 4 8.515 8.564 -5.687 1.00 44.31 C ATOM 0 H VAL A 4 8.926 4.468 -4.910 1.00 43.42 H new ATOM 0 HA VAL A 4 7.207 6.313 -6.443 1.00 43.05 H new ATOM 0 HB VAL A 4 7.815 7.206 -4.204 1.00 34.41 H new ATOM 0 HG11 VAL A 4 10.162 7.735 -3.692 1.00 13.45 H new ATOM 0 HG12 VAL A 4 9.903 5.983 -3.872 1.00 13.45 H new ATOM 0 HG13 VAL A 4 10.670 6.909 -5.184 1.00 13.45 H new ATOM 0 HG21 VAL A 4 8.778 9.338 -4.966 1.00 44.31 H new ATOM 0 HG22 VAL A 4 9.228 8.578 -6.511 1.00 44.31 H new ATOM 0 HG23 VAL A 4 7.513 8.752 -6.072 1.00 44.31 H new ATOM 58 N CYS A 5 9.011 6.840 -8.160 1.00 65.23 N ATOM 59 CA CYS A 5 9.937 6.894 -9.285 1.00 41.53 C ATOM 60 C CYS A 5 10.125 8.331 -9.766 1.00 31.42 C ATOM 61 O CYS A 5 9.188 9.129 -9.750 1.00 21.01 O ATOM 62 CB CYS A 5 9.428 6.023 -10.435 1.00 34.12 C ATOM 63 SG CYS A 5 8.908 4.352 -9.927 1.00 44.15 S ATOM 0 H CYS A 5 8.199 7.451 -8.252 1.00 65.23 H new ATOM 0 HA CYS A 5 10.901 6.512 -8.948 1.00 41.53 H new ATOM 0 HB2 CYS A 5 8.586 6.525 -10.912 1.00 34.12 H new ATOM 0 HB3 CYS A 5 10.213 5.935 -11.186 1.00 34.12 H new ATOM 68 N SER A 6 11.342 8.651 -10.193 1.00 0.40 N ATOM 69 CA SER A 6 11.654 9.992 -10.675 1.00 24.20 C ATOM 70 C SER A 6 11.435 10.092 -12.181 1.00 40.24 C ATOM 71 O SER A 6 12.342 10.454 -12.929 1.00 42.05 O ATOM 72 CB SER A 6 13.101 10.355 -10.333 1.00 54.44 C ATOM 73 OG SER A 6 13.397 11.686 -10.719 1.00 53.34 O ATOM 0 H SER A 6 12.128 8.001 -10.215 1.00 0.40 H new ATOM 0 HA SER A 6 10.984 10.695 -10.181 1.00 24.20 H new ATOM 0 HB2 SER A 6 13.265 10.239 -9.262 1.00 54.44 H new ATOM 0 HB3 SER A 6 13.781 9.667 -10.836 1.00 54.44 H new ATOM 0 HG SER A 6 13.274 11.781 -11.687 1.00 53.34 H new ATOM 79 N GLY A 7 10.222 9.768 -12.620 1.00 1.44 N ATOM 80 CA GLY A 7 9.904 9.828 -14.034 1.00 70.03 C ATOM 81 C GLY A 7 8.414 9.731 -14.298 1.00 44.22 C ATOM 82 O GLY A 7 7.693 10.723 -14.192 1.00 34.41 O ATOM 0 H GLY A 7 9.454 9.465 -12.021 1.00 1.44 H new ATOM 0 HA2 GLY A 7 10.283 10.762 -14.449 1.00 70.03 H new ATOM 0 HA3 GLY A 7 10.415 9.017 -14.553 1.00 70.03 H new ATOM 86 N SER A 8 7.953 8.534 -14.645 1.00 20.11 N ATOM 87 CA SER A 8 6.540 8.312 -14.930 1.00 43.45 C ATOM 88 C SER A 8 5.938 7.310 -13.950 1.00 44.30 C ATOM 89 O SER A 8 6.641 6.745 -13.111 1.00 52.20 O ATOM 90 CB SER A 8 6.361 7.811 -16.365 1.00 34.14 C ATOM 91 OG SER A 8 4.990 7.774 -16.724 1.00 24.30 O ATOM 0 H SER A 8 8.537 7.703 -14.736 1.00 20.11 H new ATOM 0 HA SER A 8 6.018 9.262 -14.816 1.00 43.45 H new ATOM 0 HB2 SER A 8 6.903 8.462 -17.051 1.00 34.14 H new ATOM 0 HB3 SER A 8 6.793 6.815 -16.463 1.00 34.14 H new ATOM 0 HG SER A 8 4.902 7.452 -17.645 1.00 24.30 H new ATOM 97 N THR A 9 4.631 7.094 -14.062 1.00 4.42 N ATOM 98 CA THR A 9 3.933 6.162 -13.186 1.00 1.22 C ATOM 99 C THR A 9 4.158 4.720 -13.627 1.00 15.34 C ATOM 100 O THR A 9 4.232 3.813 -12.799 1.00 31.32 O ATOM 101 CB THR A 9 2.420 6.448 -13.154 1.00 33.41 C ATOM 102 OG1 THR A 9 2.024 7.129 -14.350 1.00 23.42 O ATOM 103 CG2 THR A 9 2.053 7.289 -11.940 1.00 61.44 C ATOM 0 H THR A 9 4.035 7.552 -14.751 1.00 4.42 H new ATOM 0 HA THR A 9 4.342 6.301 -12.185 1.00 1.22 H new ATOM 0 HB THR A 9 1.894 5.495 -13.088 1.00 33.41 H new ATOM 0 HG1 THR A 9 1.060 7.305 -14.322 1.00 23.42 H new ATOM 0 HG21 THR A 9 0.979 7.478 -11.939 1.00 61.44 H new ATOM 0 HG22 THR A 9 2.328 6.755 -11.031 1.00 61.44 H new ATOM 0 HG23 THR A 9 2.588 8.238 -11.979 1.00 61.44 H new ATOM 111 N ALA A 10 4.265 4.516 -14.935 1.00 45.44 N ATOM 112 CA ALA A 10 4.484 3.185 -15.486 1.00 24.54 C ATOM 113 C ALA A 10 5.776 2.575 -14.951 1.00 41.31 C ATOM 114 O ALA A 10 5.848 1.374 -14.694 1.00 34.52 O ATOM 115 CB ALA A 10 4.514 3.240 -17.006 1.00 22.22 C ATOM 0 H ALA A 10 4.203 5.256 -15.634 1.00 45.44 H new ATOM 0 HA ALA A 10 3.656 2.549 -15.173 1.00 24.54 H new ATOM 0 HB1 ALA A 10 4.678 2.238 -17.403 1.00 22.22 H new ATOM 0 HB2 ALA A 10 3.563 3.625 -17.375 1.00 22.22 H new ATOM 0 HB3 ALA A 10 5.322 3.896 -17.330 1.00 22.22 H new ATOM 121 N VAL A 11 6.796 3.412 -14.787 1.00 30.13 N ATOM 122 CA VAL A 11 8.086 2.956 -14.282 1.00 74.53 C ATOM 123 C VAL A 11 8.077 2.857 -12.761 1.00 71.30 C ATOM 124 O VAL A 11 8.778 2.030 -12.179 1.00 4.25 O ATOM 125 CB VAL A 11 9.224 3.897 -14.718 1.00 51.12 C ATOM 126 CG1 VAL A 11 8.976 5.308 -14.206 1.00 73.23 C ATOM 127 CG2 VAL A 11 10.565 3.372 -14.230 1.00 5.22 C ATOM 0 H VAL A 11 6.754 4.409 -14.997 1.00 30.13 H new ATOM 0 HA VAL A 11 8.260 1.967 -14.706 1.00 74.53 H new ATOM 0 HB VAL A 11 9.247 3.931 -15.807 1.00 51.12 H new ATOM 0 HG11 VAL A 11 9.791 5.959 -14.524 1.00 73.23 H new ATOM 0 HG12 VAL A 11 8.035 5.681 -14.609 1.00 73.23 H new ATOM 0 HG13 VAL A 11 8.925 5.296 -13.117 1.00 73.23 H new ATOM 0 HG21 VAL A 11 11.358 4.049 -14.547 1.00 5.22 H new ATOM 0 HG22 VAL A 11 10.556 3.307 -13.142 1.00 5.22 H new ATOM 0 HG23 VAL A 11 10.743 2.382 -14.651 1.00 5.22 H new ATOM 137 N ALA A 12 7.277 3.705 -12.123 1.00 45.20 N ATOM 138 CA ALA A 12 7.175 3.712 -10.669 1.00 42.00 C ATOM 139 C ALA A 12 6.686 2.365 -10.147 1.00 10.42 C ATOM 140 O ALA A 12 7.252 1.812 -9.205 1.00 71.33 O ATOM 141 CB ALA A 12 6.247 4.827 -10.210 1.00 71.14 C ATOM 0 H ALA A 12 6.690 4.396 -12.590 1.00 45.20 H new ATOM 0 HA ALA A 12 8.169 3.891 -10.260 1.00 42.00 H new ATOM 0 HB1 ALA A 12 6.180 4.820 -9.122 1.00 71.14 H new ATOM 0 HB2 ALA A 12 6.640 5.788 -10.543 1.00 71.14 H new ATOM 0 HB3 ALA A 12 5.255 4.673 -10.635 1.00 71.14 H new ATOM 146 N ASN A 13 5.631 1.844 -10.764 1.00 54.52 N ATOM 147 CA ASN A 13 5.064 0.563 -10.360 1.00 64.42 C ATOM 148 C ASN A 13 5.865 -0.595 -10.949 1.00 34.30 C ATOM 149 O ASN A 13 5.891 -1.692 -10.391 1.00 22.12 O ATOM 150 CB ASN A 13 3.603 0.465 -10.803 1.00 21.31 C ATOM 151 CG ASN A 13 3.466 0.078 -12.263 1.00 0.21 C ATOM 152 OD1 ASN A 13 3.275 -1.093 -12.591 1.00 51.12 O ATOM 153 ND2 ASN A 13 3.564 1.064 -13.147 1.00 73.14 N ATOM 0 H ASN A 13 5.151 2.289 -11.546 1.00 54.52 H new ATOM 0 HA ASN A 13 5.111 0.499 -9.273 1.00 64.42 H new ATOM 0 HB2 ASN A 13 3.087 -0.270 -10.185 1.00 21.31 H new ATOM 0 HB3 ASN A 13 3.111 1.423 -10.636 1.00 21.31 H new ATOM 0 HD21 ASN A 13 3.481 0.865 -14.144 1.00 73.14 H new ATOM 0 HD22 ASN A 13 3.723 2.020 -12.829 1.00 73.14 H new ATOM 160 N SER A 14 6.516 -0.343 -12.080 1.00 10.33 N ATOM 161 CA SER A 14 7.315 -1.365 -12.746 1.00 54.45 C ATOM 162 C SER A 14 8.316 -1.989 -11.779 1.00 14.30 C ATOM 163 O SER A 14 8.493 -3.207 -11.751 1.00 61.03 O ATOM 164 CB SER A 14 8.052 -0.764 -13.945 1.00 4.04 C ATOM 165 OG SER A 14 9.011 -1.672 -14.461 1.00 15.43 O ATOM 0 H SER A 14 6.506 0.560 -12.554 1.00 10.33 H new ATOM 0 HA SER A 14 6.641 -2.147 -13.097 1.00 54.45 H new ATOM 0 HB2 SER A 14 7.335 -0.505 -14.724 1.00 4.04 H new ATOM 0 HB3 SER A 14 8.546 0.161 -13.646 1.00 4.04 H new ATOM 0 HG SER A 14 9.467 -1.266 -15.227 1.00 15.43 H new ATOM 171 N HIS A 15 8.968 -1.145 -10.986 1.00 40.51 N ATOM 172 CA HIS A 15 9.952 -1.612 -10.016 1.00 34.22 C ATOM 173 C HIS A 15 9.273 -2.042 -8.719 1.00 21.33 C ATOM 174 O HIS A 15 9.368 -3.199 -8.311 1.00 63.24 O ATOM 175 CB HIS A 15 10.978 -0.515 -9.729 1.00 34.40 C ATOM 176 CG HIS A 15 12.393 -1.006 -9.720 1.00 75.44 C ATOM 177 ND1 HIS A 15 13.036 -1.429 -8.576 1.00 75.22 N ATOM 178 CD2 HIS A 15 13.289 -1.142 -10.726 1.00 34.22 C ATOM 179 CE1 HIS A 15 14.266 -1.802 -8.878 1.00 25.11 C ATOM 180 NE2 HIS A 15 14.445 -1.638 -10.176 1.00 61.23 N ATOM 0 H HIS A 15 8.833 -0.134 -10.996 1.00 40.51 H new ATOM 0 HA HIS A 15 10.464 -2.475 -10.441 1.00 34.22 H new ATOM 0 HB2 HIS A 15 10.879 0.269 -10.480 1.00 34.40 H new ATOM 0 HB3 HIS A 15 10.753 -0.062 -8.763 1.00 34.40 H new ATOM 0 HD2 HIS A 15 13.125 -0.905 -11.767 1.00 34.22 H new ATOM 0 HE1 HIS A 15 15.001 -2.178 -8.182 1.00 25.11 H new ATOM 0 HE2 HIS A 15 15.303 -1.846 -10.687 1.00 61.23 H new ATOM 188 N ASN A 16 8.589 -1.102 -8.074 1.00 60.44 N ATOM 189 CA ASN A 16 7.896 -1.384 -6.823 1.00 32.34 C ATOM 190 C ASN A 16 8.834 -2.048 -5.819 1.00 12.32 C ATOM 191 O ASN A 16 10.045 -2.104 -6.029 1.00 70.53 O ATOM 192 CB ASN A 16 6.685 -2.284 -7.077 1.00 53.24 C ATOM 193 CG ASN A 16 5.504 -1.927 -6.195 1.00 71.32 C ATOM 194 OD1 ASN A 16 5.207 -2.625 -5.225 1.00 53.31 O ATOM 195 ND2 ASN A 16 4.824 -0.837 -6.529 1.00 50.42 N ATOM 0 H ASN A 16 8.500 -0.139 -8.397 1.00 60.44 H new ATOM 0 HA ASN A 16 7.555 -0.437 -6.405 1.00 32.34 H new ATOM 0 HB2 ASN A 16 6.390 -2.205 -8.123 1.00 53.24 H new ATOM 0 HB3 ASN A 16 6.965 -3.323 -6.902 1.00 53.24 H new ATOM 0 HD21 ASN A 16 4.019 -0.548 -5.973 1.00 50.42 H new ATOM 0 HD22 ASN A 16 5.106 -0.289 -7.341 1.00 50.42 H new ATOM 201 N ALA A 17 8.265 -2.549 -4.727 1.00 51.41 N ATOM 202 CA ALA A 17 9.049 -3.210 -3.692 1.00 62.51 C ATOM 203 C ALA A 17 8.149 -3.957 -2.714 1.00 14.02 C ATOM 204 O ALA A 17 8.353 -5.140 -2.445 1.00 42.04 O ATOM 205 CB ALA A 17 9.909 -2.197 -2.952 1.00 42.52 C ATOM 0 H ALA A 17 7.264 -2.509 -4.537 1.00 51.41 H new ATOM 0 HA ALA A 17 9.700 -3.938 -4.175 1.00 62.51 H new ATOM 0 HB1 ALA A 17 10.489 -2.706 -2.182 1.00 42.52 H new ATOM 0 HB2 ALA A 17 10.586 -1.712 -3.655 1.00 42.52 H new ATOM 0 HB3 ALA A 17 9.269 -1.446 -2.488 1.00 42.52 H new ATOM 211 N GLY A 18 7.150 -3.257 -2.183 1.00 4.11 N ATOM 212 CA GLY A 18 6.234 -3.870 -1.239 1.00 60.14 C ATOM 213 C GLY A 18 5.994 -3.005 -0.018 1.00 51.44 C ATOM 214 O GLY A 18 6.657 -1.988 0.189 1.00 64.42 O ATOM 0 H GLY A 18 6.959 -2.277 -2.390 1.00 4.11 H new ATOM 0 HA2 GLY A 18 5.283 -4.065 -1.735 1.00 60.14 H new ATOM 0 HA3 GLY A 18 6.633 -4.834 -0.924 1.00 60.14 H new ATOM 218 N PRO A 19 5.023 -3.407 0.815 1.00 1.22 N ATOM 219 CA PRO A 19 4.674 -2.674 2.036 1.00 52.23 C ATOM 220 C PRO A 19 5.762 -2.768 3.100 1.00 34.51 C ATOM 221 O PRO A 19 5.912 -1.871 3.928 1.00 23.04 O ATOM 222 CB PRO A 19 3.396 -3.369 2.513 1.00 3.25 C ATOM 223 CG PRO A 19 3.479 -4.744 1.948 1.00 62.54 C ATOM 224 CD PRO A 19 4.192 -4.608 0.631 1.00 71.24 C ATOM 0 HA PRO A 19 4.551 -1.607 1.850 1.00 52.23 H new ATOM 0 HB2 PRO A 19 3.340 -3.391 3.601 1.00 3.25 H new ATOM 0 HB3 PRO A 19 2.506 -2.848 2.159 1.00 3.25 H new ATOM 0 HG2 PRO A 19 4.022 -5.409 2.619 1.00 62.54 H new ATOM 0 HG3 PRO A 19 2.485 -5.171 1.812 1.00 62.54 H new ATOM 0 HD2 PRO A 19 4.799 -5.486 0.410 1.00 71.24 H new ATOM 0 HD3 PRO A 19 3.491 -4.489 -0.195 1.00 71.24 H new ATOM 232 N ALA A 20 6.518 -3.861 3.071 1.00 12.03 N ATOM 233 CA ALA A 20 7.593 -4.071 4.032 1.00 24.12 C ATOM 234 C ALA A 20 8.941 -3.664 3.446 1.00 71.03 C ATOM 235 O ALA A 20 9.988 -4.145 3.879 1.00 43.11 O ATOM 236 CB ALA A 20 7.627 -5.526 4.477 1.00 1.31 C ATOM 0 H ALA A 20 6.405 -4.614 2.392 1.00 12.03 H new ATOM 0 HA ALA A 20 7.398 -3.441 4.900 1.00 24.12 H new ATOM 0 HB1 ALA A 20 8.435 -5.668 5.195 1.00 1.31 H new ATOM 0 HB2 ALA A 20 6.677 -5.786 4.944 1.00 1.31 H new ATOM 0 HB3 ALA A 20 7.794 -6.167 3.612 1.00 1.31 H new ATOM 242 N TYR A 21 8.907 -2.776 2.458 1.00 71.40 N ATOM 243 CA TYR A 21 10.126 -2.307 1.810 1.00 72.22 C ATOM 244 C TYR A 21 9.950 -0.886 1.283 1.00 25.05 C ATOM 245 O TYR A 21 8.837 -0.456 0.982 1.00 51.24 O ATOM 246 CB TYR A 21 10.512 -3.244 0.663 1.00 13.45 C ATOM 247 CG TYR A 21 10.785 -4.663 1.107 1.00 44.11 C ATOM 248 CD1 TYR A 21 12.015 -5.018 1.647 1.00 4.54 C ATOM 249 CD2 TYR A 21 9.815 -5.649 0.985 1.00 72.43 C ATOM 250 CE1 TYR A 21 12.270 -6.313 2.053 1.00 24.24 C ATOM 251 CE2 TYR A 21 10.060 -6.947 1.389 1.00 25.24 C ATOM 252 CZ TYR A 21 11.290 -7.274 1.923 1.00 73.22 C ATOM 253 OH TYR A 21 11.539 -8.566 2.326 1.00 72.12 O ATOM 0 H TYR A 21 8.049 -2.367 2.089 1.00 71.40 H new ATOM 0 HA TYR A 21 10.924 -2.304 2.552 1.00 72.22 H new ATOM 0 HB2 TYR A 21 9.710 -3.251 -0.075 1.00 13.45 H new ATOM 0 HB3 TYR A 21 11.399 -2.851 0.166 1.00 13.45 H new ATOM 0 HD1 TYR A 21 12.785 -4.268 1.751 1.00 4.54 H new ATOM 0 HD2 TYR A 21 8.852 -5.397 0.567 1.00 72.43 H new ATOM 0 HE1 TYR A 21 13.232 -6.572 2.470 1.00 24.24 H new ATOM 0 HE2 TYR A 21 9.294 -7.701 1.288 1.00 25.24 H new ATOM 0 HH TYR A 21 10.744 -9.117 2.167 1.00 72.12 H new ATOM 263 N CYS A 22 11.059 -0.161 1.175 1.00 30.34 N ATOM 264 CA CYS A 22 11.031 1.212 0.686 1.00 70.53 C ATOM 265 C CYS A 22 12.062 1.416 -0.420 1.00 63.33 C ATOM 266 O CYS A 22 13.230 1.057 -0.269 1.00 3.20 O ATOM 267 CB CYS A 22 11.296 2.190 1.832 1.00 71.40 C ATOM 268 SG CYS A 22 9.953 2.277 3.060 1.00 22.11 S ATOM 0 H CYS A 22 11.989 -0.502 1.420 1.00 30.34 H new ATOM 0 HA CYS A 22 10.040 1.405 0.275 1.00 70.53 H new ATOM 0 HB2 CYS A 22 12.218 1.900 2.337 1.00 71.40 H new ATOM 0 HB3 CYS A 22 11.459 3.184 1.417 1.00 71.40 H new ATOM 273 N VAL A 23 11.622 1.995 -1.533 1.00 60.50 N ATOM 274 CA VAL A 23 12.506 2.248 -2.664 1.00 41.13 C ATOM 275 C VAL A 23 12.335 3.670 -3.188 1.00 20.33 C ATOM 276 O VAL A 23 11.215 4.143 -3.374 1.00 10.31 O ATOM 277 CB VAL A 23 12.247 1.255 -3.813 1.00 12.21 C ATOM 278 CG1 VAL A 23 13.200 1.515 -4.969 1.00 43.12 C ATOM 279 CG2 VAL A 23 12.375 -0.177 -3.317 1.00 74.34 C ATOM 0 H VAL A 23 10.658 2.298 -1.675 1.00 60.50 H new ATOM 0 HA VAL A 23 13.526 2.117 -2.303 1.00 41.13 H new ATOM 0 HB VAL A 23 11.229 1.401 -4.174 1.00 12.21 H new ATOM 0 HG11 VAL A 23 13.002 0.804 -5.771 1.00 43.12 H new ATOM 0 HG12 VAL A 23 13.054 2.530 -5.340 1.00 43.12 H new ATOM 0 HG13 VAL A 23 14.228 1.398 -4.626 1.00 43.12 H new ATOM 0 HG21 VAL A 23 12.189 -0.866 -4.141 1.00 74.34 H new ATOM 0 HG22 VAL A 23 13.381 -0.339 -2.929 1.00 74.34 H new ATOM 0 HG23 VAL A 23 11.647 -0.354 -2.525 1.00 74.34 H new ATOM 289 N GLY A 24 13.455 4.347 -3.424 1.00 31.41 N ATOM 290 CA GLY A 24 13.407 5.708 -3.924 1.00 63.02 C ATOM 291 C GLY A 24 14.290 5.910 -5.140 1.00 12.00 C ATOM 292 O GLY A 24 15.511 6.013 -5.019 1.00 72.33 O ATOM 0 H GLY A 24 14.394 3.977 -3.278 1.00 31.41 H new ATOM 0 HA2 GLY A 24 12.378 5.962 -4.180 1.00 63.02 H new ATOM 0 HA3 GLY A 24 13.718 6.393 -3.135 1.00 63.02 H new ATOM 296 N TYR A 25 13.672 5.966 -6.315 1.00 20.35 N ATOM 297 CA TYR A 25 14.410 6.152 -7.558 1.00 50.41 C ATOM 298 C TYR A 25 14.926 7.583 -7.676 1.00 11.41 C ATOM 299 O TYR A 25 14.161 8.513 -7.935 1.00 73.30 O ATOM 300 CB TYR A 25 13.522 5.818 -8.758 1.00 13.42 C ATOM 301 CG TYR A 25 14.297 5.418 -9.993 1.00 2.05 C ATOM 302 CD1 TYR A 25 15.000 4.220 -10.037 1.00 4.31 C ATOM 303 CD2 TYR A 25 14.328 6.237 -11.114 1.00 53.41 C ATOM 304 CE1 TYR A 25 15.711 3.850 -11.163 1.00 11.55 C ATOM 305 CE2 TYR A 25 15.034 5.875 -12.244 1.00 63.04 C ATOM 306 CZ TYR A 25 15.724 4.681 -12.264 1.00 24.12 C ATOM 307 OH TYR A 25 16.431 4.317 -13.387 1.00 74.03 O ATOM 0 H TYR A 25 12.662 5.885 -6.432 1.00 20.35 H new ATOM 0 HA TYR A 25 15.265 5.476 -7.548 1.00 50.41 H new ATOM 0 HB2 TYR A 25 12.847 5.007 -8.485 1.00 13.42 H new ATOM 0 HB3 TYR A 25 12.902 6.684 -8.993 1.00 13.42 H new ATOM 0 HD1 TYR A 25 14.991 3.567 -9.177 1.00 4.31 H new ATOM 0 HD2 TYR A 25 13.790 7.174 -11.102 1.00 53.41 H new ATOM 0 HE1 TYR A 25 16.253 2.916 -11.181 1.00 11.55 H new ATOM 0 HE2 TYR A 25 15.046 6.523 -13.108 1.00 63.04 H new ATOM 0 HH TYR A 25 16.336 5.011 -14.072 1.00 74.03 H new ATOM 317 N CYS A 26 16.230 7.753 -7.484 1.00 32.20 N ATOM 318 CA CYS A 26 16.851 9.069 -7.568 1.00 60.02 C ATOM 319 C CYS A 26 18.372 8.951 -7.605 1.00 50.22 C ATOM 320 O CYS A 26 19.052 9.249 -6.625 1.00 3.25 O ATOM 321 CB CYS A 26 16.424 9.934 -6.381 1.00 2.31 C ATOM 322 SG CYS A 26 16.569 9.104 -4.766 1.00 2.32 S ATOM 0 H CYS A 26 16.877 6.995 -7.269 1.00 32.20 H new ATOM 0 HA CYS A 26 16.518 9.542 -8.492 1.00 60.02 H new ATOM 0 HB2 CYS A 26 17.031 10.839 -6.368 1.00 2.31 H new ATOM 0 HB3 CYS A 26 15.390 10.246 -6.526 1.00 2.31 H new ATOM 327 N GLY A 27 18.899 8.514 -8.745 1.00 52.33 N ATOM 328 CA GLY A 27 20.335 8.365 -8.890 1.00 21.15 C ATOM 329 C GLY A 27 20.866 9.043 -10.137 1.00 61.41 C ATOM 330 O GLY A 27 21.849 8.593 -10.725 1.00 74.12 O ATOM 0 H GLY A 27 18.357 8.261 -9.571 1.00 52.33 H new ATOM 0 HA2 GLY A 27 20.831 8.783 -8.014 1.00 21.15 H new ATOM 0 HA3 GLY A 27 20.586 7.305 -8.922 1.00 21.15 H new ATOM 334 N ASN A 28 20.214 10.127 -10.543 1.00 75.00 N ATOM 335 CA ASN A 28 20.625 10.867 -11.731 1.00 33.33 C ATOM 336 C ASN A 28 20.387 12.363 -11.549 1.00 71.33 C ATOM 337 O ASN A 28 20.070 13.071 -12.504 1.00 10.23 O ATOM 338 CB ASN A 28 19.864 10.363 -12.959 1.00 43.22 C ATOM 339 CG ASN A 28 20.399 9.038 -13.467 1.00 52.12 C ATOM 340 OD1 ASN A 28 19.780 7.991 -13.274 1.00 3.44 O ATOM 341 ND2 ASN A 28 21.554 9.078 -14.121 1.00 20.21 N ATOM 0 H ASN A 28 19.399 10.513 -10.067 1.00 75.00 H new ATOM 0 HA ASN A 28 21.692 10.703 -11.881 1.00 33.33 H new ATOM 0 HB2 ASN A 28 18.809 10.254 -12.709 1.00 43.22 H new ATOM 0 HB3 ASN A 28 19.929 11.106 -13.753 1.00 43.22 H new ATOM 0 HD21 ASN A 28 21.963 8.218 -14.487 1.00 20.21 H new ATOM 0 HD22 ASN A 28 22.032 9.969 -14.258 1.00 20.21 H new ATOM 348 N ASN A 29 20.543 12.836 -10.317 1.00 72.02 N ATOM 349 CA ASN A 29 20.345 14.248 -10.010 1.00 61.10 C ATOM 350 C ASN A 29 21.193 14.668 -8.814 1.00 2.35 C ATOM 351 O ASN A 29 22.062 15.532 -8.928 1.00 31.12 O ATOM 352 CB ASN A 29 18.868 14.527 -9.726 1.00 10.53 C ATOM 353 CG ASN A 29 17.980 14.208 -10.913 1.00 22.00 C ATOM 354 OD1 ASN A 29 17.863 15.002 -11.846 1.00 50.32 O ATOM 355 ND2 ASN A 29 17.349 13.040 -10.882 1.00 63.23 N ATOM 0 H ASN A 29 20.806 12.263 -9.515 1.00 72.02 H new ATOM 0 HA ASN A 29 20.657 14.830 -10.877 1.00 61.10 H new ATOM 0 HB2 ASN A 29 18.548 13.936 -8.868 1.00 10.53 H new ATOM 0 HB3 ASN A 29 18.745 15.576 -9.455 1.00 10.53 H new ATOM 0 HD21 ASN A 29 16.738 12.770 -11.653 1.00 63.23 H new ATOM 0 HD22 ASN A 29 17.476 12.413 -10.088 1.00 63.23 H new ATOM 362 N GLY A 30 20.935 14.050 -7.665 1.00 55.11 N ATOM 363 CA GLY A 30 21.682 14.373 -6.464 1.00 64.20 C ATOM 364 C GLY A 30 21.293 13.501 -5.287 1.00 14.55 C ATOM 365 O GLY A 30 20.370 12.692 -5.382 1.00 61.14 O ATOM 0 H GLY A 30 20.221 13.331 -7.545 1.00 55.11 H new ATOM 0 HA2 GLY A 30 22.748 14.258 -6.661 1.00 64.20 H new ATOM 0 HA3 GLY A 30 21.517 15.419 -6.207 1.00 64.20 H new ATOM 369 N VAL A 31 21.998 13.665 -4.172 1.00 12.53 N ATOM 370 CA VAL A 31 21.721 12.887 -2.970 1.00 71.15 C ATOM 371 C VAL A 31 20.415 13.328 -2.319 1.00 22.23 C ATOM 372 O VAL A 31 19.682 12.513 -1.759 1.00 31.33 O ATOM 373 CB VAL A 31 22.862 13.013 -1.944 1.00 45.32 C ATOM 374 CG1 VAL A 31 22.640 12.062 -0.778 1.00 41.41 C ATOM 375 CG2 VAL A 31 24.206 12.751 -2.608 1.00 1.53 C ATOM 0 H VAL A 31 22.766 14.330 -4.076 1.00 12.53 H new ATOM 0 HA VAL A 31 21.635 11.846 -3.280 1.00 71.15 H new ATOM 0 HB VAL A 31 22.867 14.031 -1.555 1.00 45.32 H new ATOM 0 HG11 VAL A 31 23.457 12.166 -0.063 1.00 41.41 H new ATOM 0 HG12 VAL A 31 21.696 12.301 -0.288 1.00 41.41 H new ATOM 0 HG13 VAL A 31 22.608 11.036 -1.146 1.00 41.41 H new ATOM 0 HG21 VAL A 31 25.001 12.844 -1.869 1.00 1.53 H new ATOM 0 HG22 VAL A 31 24.215 11.744 -3.026 1.00 1.53 H new ATOM 0 HG23 VAL A 31 24.365 13.477 -3.406 1.00 1.53 H new ATOM 385 N VAL A 32 20.130 14.624 -2.396 1.00 32.14 N ATOM 386 CA VAL A 32 18.911 15.174 -1.815 1.00 10.14 C ATOM 387 C VAL A 32 17.679 14.425 -2.310 1.00 61.00 C ATOM 388 O VAL A 32 16.894 13.904 -1.517 1.00 23.31 O ATOM 389 CB VAL A 32 18.757 16.670 -2.147 1.00 14.22 C ATOM 390 CG1 VAL A 32 17.523 17.244 -1.466 1.00 63.00 C ATOM 391 CG2 VAL A 32 20.006 17.437 -1.740 1.00 53.43 C ATOM 0 H VAL A 32 20.727 15.312 -2.855 1.00 32.14 H new ATOM 0 HA VAL A 32 18.994 15.056 -0.735 1.00 10.14 H new ATOM 0 HB VAL A 32 18.629 16.774 -3.224 1.00 14.22 H new ATOM 0 HG11 VAL A 32 17.431 18.302 -1.712 1.00 63.00 H new ATOM 0 HG12 VAL A 32 16.636 16.712 -1.811 1.00 63.00 H new ATOM 0 HG13 VAL A 32 17.617 17.130 -0.386 1.00 63.00 H new ATOM 0 HG21 VAL A 32 19.880 18.492 -1.982 1.00 53.43 H new ATOM 0 HG22 VAL A 32 20.167 17.327 -0.668 1.00 53.43 H new ATOM 0 HG23 VAL A 32 20.867 17.042 -2.279 1.00 53.43 H new ATOM 401 N THR A 33 17.515 14.374 -3.628 1.00 54.03 N ATOM 402 CA THR A 33 16.378 13.689 -4.231 1.00 11.22 C ATOM 403 C THR A 33 16.302 12.238 -3.769 1.00 45.34 C ATOM 404 O THR A 33 15.231 11.743 -3.419 1.00 1.52 O ATOM 405 CB THR A 33 16.452 13.724 -5.769 1.00 21.40 C ATOM 406 OG1 THR A 33 17.208 14.862 -6.198 1.00 23.44 O ATOM 407 CG2 THR A 33 15.059 13.776 -6.377 1.00 14.21 C ATOM 0 H THR A 33 18.155 14.799 -4.299 1.00 54.03 H new ATOM 0 HA THR A 33 15.482 14.218 -3.906 1.00 11.22 H new ATOM 0 HB THR A 33 16.945 12.813 -6.107 1.00 21.40 H new ATOM 0 HG1 THR A 33 17.252 14.876 -7.177 1.00 23.44 H new ATOM 0 HG21 THR A 33 15.137 13.800 -7.464 1.00 14.21 H new ATOM 0 HG22 THR A 33 14.496 12.893 -6.073 1.00 14.21 H new ATOM 0 HG23 THR A 33 14.544 14.672 -6.030 1.00 14.21 H new ATOM 415 N ARG A 34 17.446 11.561 -3.771 1.00 42.52 N ATOM 416 CA ARG A 34 17.509 10.166 -3.353 1.00 10.31 C ATOM 417 C ARG A 34 16.864 9.980 -1.983 1.00 33.12 C ATOM 418 O ARG A 34 16.320 8.919 -1.681 1.00 74.43 O ATOM 419 CB ARG A 34 18.962 9.688 -3.314 1.00 14.34 C ATOM 420 CG ARG A 34 19.135 8.318 -2.679 1.00 0.22 C ATOM 421 CD ARG A 34 19.677 8.425 -1.262 1.00 15.21 C ATOM 422 NE ARG A 34 19.713 7.129 -0.591 1.00 21.35 N ATOM 423 CZ ARG A 34 20.574 6.165 -0.899 1.00 40.32 C ATOM 424 NH1 ARG A 34 20.545 5.013 -0.243 1.00 21.44 N ATOM 425 NH2 ARG A 34 21.465 6.352 -1.863 1.00 61.21 N ATOM 0 H ARG A 34 18.342 11.956 -4.058 1.00 42.52 H new ATOM 0 HA ARG A 34 16.957 9.570 -4.080 1.00 10.31 H new ATOM 0 HB2 ARG A 34 19.354 9.660 -4.331 1.00 14.34 H new ATOM 0 HB3 ARG A 34 19.560 10.413 -2.762 1.00 14.34 H new ATOM 0 HG2 ARG A 34 18.177 7.799 -2.665 1.00 0.22 H new ATOM 0 HG3 ARG A 34 19.814 7.718 -3.285 1.00 0.22 H new ATOM 0 HD2 ARG A 34 20.682 8.847 -1.289 1.00 15.21 H new ATOM 0 HD3 ARG A 34 19.057 9.114 -0.688 1.00 15.21 H new ATOM 0 HE ARG A 34 19.040 6.954 0.155 1.00 21.35 H new ATOM 0 HH11 ARG A 34 19.861 4.866 0.499 1.00 21.44 H new ATOM 0 HH12 ARG A 34 21.207 4.274 -0.481 1.00 21.44 H new ATOM 0 HH21 ARG A 34 21.490 7.237 -2.369 1.00 61.21 H new ATOM 0 HH22 ARG A 34 22.125 5.611 -2.098 1.00 61.21 H new ATOM 438 N ASN A 35 16.929 11.019 -1.157 1.00 44.41 N ATOM 439 CA ASN A 35 16.353 10.970 0.181 1.00 34.14 C ATOM 440 C ASN A 35 14.856 11.263 0.140 1.00 0.41 C ATOM 441 O ASN A 35 14.064 10.596 0.804 1.00 33.02 O ATOM 442 CB ASN A 35 17.055 11.972 1.099 1.00 1.25 C ATOM 443 CG ASN A 35 18.499 11.596 1.368 1.00 5.13 C ATOM 444 OD1 ASN A 35 18.784 10.527 1.908 1.00 60.33 O ATOM 445 ND2 ASN A 35 19.420 12.477 0.993 1.00 73.35 N ATOM 0 H ASN A 35 17.375 11.906 -1.391 1.00 44.41 H new ATOM 0 HA ASN A 35 16.498 9.964 0.575 1.00 34.14 H new ATOM 0 HB2 ASN A 35 17.019 12.963 0.646 1.00 1.25 H new ATOM 0 HB3 ASN A 35 16.516 12.034 2.045 1.00 1.25 H new ATOM 0 HD21 ASN A 35 20.408 12.279 1.149 1.00 73.35 H new ATOM 0 HD22 ASN A 35 19.139 13.351 0.549 1.00 73.35 H new ATOM 452 N ALA A 36 14.477 12.266 -0.645 1.00 52.32 N ATOM 453 CA ALA A 36 13.076 12.647 -0.776 1.00 32.24 C ATOM 454 C ALA A 36 12.241 11.491 -1.315 1.00 71.55 C ATOM 455 O ALA A 36 11.117 11.263 -0.870 1.00 22.14 O ATOM 456 CB ALA A 36 12.941 13.864 -1.678 1.00 43.14 C ATOM 0 H ALA A 36 15.121 12.830 -1.200 1.00 52.32 H new ATOM 0 HA ALA A 36 12.700 12.901 0.215 1.00 32.24 H new ATOM 0 HB1 ALA A 36 11.889 14.137 -1.766 1.00 43.14 H new ATOM 0 HB2 ALA A 36 13.497 14.698 -1.250 1.00 43.14 H new ATOM 0 HB3 ALA A 36 13.340 13.631 -2.665 1.00 43.14 H new ATOM 462 N ASN A 37 12.798 10.764 -2.279 1.00 20.33 N ATOM 463 CA ASN A 37 12.103 9.631 -2.880 1.00 45.24 C ATOM 464 C ASN A 37 11.896 8.516 -1.860 1.00 53.02 C ATOM 465 O ASN A 37 10.765 8.115 -1.585 1.00 41.32 O ATOM 466 CB ASN A 37 12.893 9.101 -4.079 1.00 73.40 C ATOM 467 CG ASN A 37 12.798 10.016 -5.284 1.00 63.14 C ATOM 468 OD1 ASN A 37 13.370 11.106 -5.296 1.00 65.13 O ATOM 469 ND2 ASN A 37 12.073 9.576 -6.306 1.00 63.41 N ATOM 0 H ASN A 37 13.728 10.939 -2.660 1.00 20.33 H new ATOM 0 HA ASN A 37 11.126 9.974 -3.219 1.00 45.24 H new ATOM 0 HB2 ASN A 37 13.939 8.983 -3.798 1.00 73.40 H new ATOM 0 HB3 ASN A 37 12.521 8.112 -4.347 1.00 73.40 H new ATOM 0 HD21 ASN A 37 11.973 10.148 -7.144 1.00 63.41 H new ATOM 0 HD22 ASN A 37 11.616 8.666 -6.253 1.00 63.41 H new ATOM 476 N ALA A 38 12.995 8.020 -1.302 1.00 31.20 N ATOM 477 CA ALA A 38 12.933 6.953 -0.310 1.00 45.24 C ATOM 478 C ALA A 38 12.036 7.342 0.860 1.00 42.35 C ATOM 479 O ALA A 38 11.481 6.482 1.541 1.00 75.33 O ATOM 480 CB ALA A 38 14.331 6.612 0.185 1.00 60.44 C ATOM 0 H ALA A 38 13.939 8.340 -1.520 1.00 31.20 H new ATOM 0 HA ALA A 38 12.502 6.072 -0.786 1.00 45.24 H new ATOM 0 HB1 ALA A 38 14.270 5.814 0.925 1.00 60.44 H new ATOM 0 HB2 ALA A 38 14.944 6.283 -0.654 1.00 60.44 H new ATOM 0 HB3 ALA A 38 14.782 7.495 0.639 1.00 60.44 H new ATOM 486 N ASN A 39 11.900 8.645 1.087 1.00 20.32 N ATOM 487 CA ASN A 39 11.071 9.148 2.176 1.00 33.55 C ATOM 488 C ASN A 39 9.590 8.935 1.876 1.00 42.03 C ATOM 489 O ASN A 39 8.790 8.695 2.780 1.00 0.31 O ATOM 490 CB ASN A 39 11.347 10.634 2.411 1.00 52.11 C ATOM 491 CG ASN A 39 12.446 10.864 3.430 1.00 11.31 C ATOM 492 OD1 ASN A 39 12.664 10.042 4.320 1.00 4.52 O ATOM 493 ND2 ASN A 39 13.144 11.987 3.304 1.00 71.02 N ATOM 0 H ASN A 39 12.353 9.371 0.532 1.00 20.32 H new ATOM 0 HA ASN A 39 11.324 8.592 3.078 1.00 33.55 H new ATOM 0 HB2 ASN A 39 11.627 11.102 1.467 1.00 52.11 H new ATOM 0 HB3 ASN A 39 10.433 11.121 2.750 1.00 52.11 H new ATOM 0 HD21 ASN A 39 13.896 12.197 3.961 1.00 71.02 H new ATOM 0 HD22 ASN A 39 12.928 12.640 2.551 1.00 71.02 H new ATOM 500 N VAL A 40 9.233 9.024 0.599 1.00 54.05 N ATOM 501 CA VAL A 40 7.849 8.840 0.177 1.00 31.14 C ATOM 502 C VAL A 40 7.477 7.362 0.143 1.00 60.20 C ATOM 503 O VAL A 40 6.323 6.996 0.363 1.00 12.44 O ATOM 504 CB VAL A 40 7.599 9.453 -1.213 1.00 41.41 C ATOM 505 CG1 VAL A 40 6.136 9.314 -1.603 1.00 75.03 C ATOM 506 CG2 VAL A 40 8.029 10.912 -1.236 1.00 51.43 C ATOM 0 H VAL A 40 9.883 9.222 -0.162 1.00 54.05 H new ATOM 0 HA VAL A 40 7.225 9.352 0.909 1.00 31.14 H new ATOM 0 HB VAL A 40 8.198 8.909 -1.944 1.00 41.41 H new ATOM 0 HG11 VAL A 40 5.979 9.753 -2.588 1.00 75.03 H new ATOM 0 HG12 VAL A 40 5.865 8.259 -1.629 1.00 75.03 H new ATOM 0 HG13 VAL A 40 5.514 9.831 -0.872 1.00 75.03 H new ATOM 0 HG21 VAL A 40 7.845 11.330 -2.226 1.00 51.43 H new ATOM 0 HG22 VAL A 40 7.458 11.471 -0.494 1.00 51.43 H new ATOM 0 HG23 VAL A 40 9.092 10.982 -1.004 1.00 51.43 H new ATOM 516 N ALA A 41 8.463 6.515 -0.135 1.00 4.43 N ATOM 517 CA ALA A 41 8.241 5.076 -0.196 1.00 14.25 C ATOM 518 C ALA A 41 8.306 4.451 1.194 1.00 42.40 C ATOM 519 O ALA A 41 7.403 3.721 1.601 1.00 73.30 O ATOM 520 CB ALA A 41 9.259 4.423 -1.119 1.00 13.24 C ATOM 0 H ALA A 41 9.424 6.801 -0.322 1.00 4.43 H new ATOM 0 HA ALA A 41 7.242 4.904 -0.597 1.00 14.25 H new ATOM 0 HB1 ALA A 41 9.081 3.348 -1.155 1.00 13.24 H new ATOM 0 HB2 ALA A 41 9.162 4.840 -2.121 1.00 13.24 H new ATOM 0 HB3 ALA A 41 10.265 4.612 -0.743 1.00 13.24 H new ATOM 526 N LYS A 42 9.381 4.743 1.918 1.00 23.54 N ATOM 527 CA LYS A 42 9.566 4.210 3.263 1.00 14.12 C ATOM 528 C LYS A 42 8.343 4.490 4.131 1.00 31.43 C ATOM 529 O LYS A 42 8.012 3.711 5.026 1.00 5.05 O ATOM 530 CB LYS A 42 10.812 4.819 3.909 1.00 65.04 C ATOM 531 CG LYS A 42 10.629 6.262 4.344 1.00 14.42 C ATOM 532 CD LYS A 42 11.916 6.845 4.902 1.00 65.11 C ATOM 533 CE LYS A 42 12.267 6.234 6.250 1.00 60.52 C ATOM 534 NZ LYS A 42 12.928 7.218 7.151 1.00 54.35 N ATOM 0 H LYS A 42 10.138 5.346 1.596 1.00 23.54 H new ATOM 0 HA LYS A 42 9.696 3.131 3.184 1.00 14.12 H new ATOM 0 HB2 LYS A 42 11.091 4.220 4.776 1.00 65.04 H new ATOM 0 HB3 LYS A 42 11.641 4.764 3.203 1.00 65.04 H new ATOM 0 HG2 LYS A 42 10.296 6.859 3.495 1.00 14.42 H new ATOM 0 HG3 LYS A 42 9.846 6.318 5.100 1.00 14.42 H new ATOM 0 HD2 LYS A 42 12.731 6.670 4.199 1.00 65.11 H new ATOM 0 HD3 LYS A 42 11.812 7.925 5.007 1.00 65.11 H new ATOM 0 HE2 LYS A 42 11.361 5.858 6.725 1.00 60.52 H new ATOM 0 HE3 LYS A 42 12.926 5.379 6.100 1.00 60.52 H new ATOM 0 HZ1 LYS A 42 13.151 6.762 8.059 1.00 54.35 H new ATOM 0 HZ2 LYS A 42 13.806 7.558 6.709 1.00 54.35 H new ATOM 0 HZ3 LYS A 42 12.289 8.022 7.315 1.00 54.35 H new ATOM 547 N THR A 43 7.673 5.605 3.860 1.00 12.43 N ATOM 548 CA THR A 43 6.487 5.987 4.616 1.00 14.22 C ATOM 549 C THR A 43 5.262 5.211 4.146 1.00 13.01 C ATOM 550 O THR A 43 4.416 4.821 4.951 1.00 63.34 O ATOM 551 CB THR A 43 6.203 7.496 4.492 1.00 51.10 C ATOM 552 OG1 THR A 43 6.227 7.887 3.115 1.00 42.43 O ATOM 553 CG2 THR A 43 7.228 8.305 5.273 1.00 55.45 C ATOM 0 H THR A 43 7.932 6.260 3.122 1.00 12.43 H new ATOM 0 HA THR A 43 6.687 5.747 5.660 1.00 14.22 H new ATOM 0 HB THR A 43 5.215 7.693 4.908 1.00 51.10 H new ATOM 0 HG1 THR A 43 7.124 8.204 2.881 1.00 42.43 H new ATOM 0 HG21 THR A 43 7.007 9.368 5.171 1.00 55.45 H new ATOM 0 HG22 THR A 43 7.187 8.025 6.326 1.00 55.45 H new ATOM 0 HG23 THR A 43 8.225 8.102 4.883 1.00 55.45 H new ATOM 561 N ALA A 44 5.173 4.990 2.839 1.00 71.13 N ATOM 562 CA ALA A 44 4.052 4.257 2.262 1.00 3.52 C ATOM 563 C ALA A 44 4.265 2.752 2.374 1.00 33.43 C ATOM 564 O ALA A 44 3.446 1.963 1.901 1.00 71.40 O ATOM 565 CB ALA A 44 3.853 4.657 0.808 1.00 54.42 C ATOM 0 H ALA A 44 5.864 5.308 2.159 1.00 71.13 H new ATOM 0 HA ALA A 44 3.154 4.513 2.824 1.00 3.52 H new ATOM 0 HB1 ALA A 44 3.013 4.102 0.390 1.00 54.42 H new ATOM 0 HB2 ALA A 44 3.647 5.726 0.750 1.00 54.42 H new ATOM 0 HB3 ALA A 44 4.756 4.430 0.241 1.00 54.42 H new