USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -60:sc= 0.352 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0777 USER MOD Single : A 13 ASN : amide:sc= 0.188 X(o=0.19,f=-0.15) USER MOD Single : A 14 SER OG : rot 84:sc= 1.3 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0349 K(o=-0.035,f=-3.3!) 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= -0.0591 X(o=-0.059,f=-0.46) USER MOD Single : A 29 ASN : amide:sc=-0.00337 X(o=-0.0034,f=0) USER MOD Single : A 33 THR OG1 : rot -110:sc= -0.864 USER MOD Single : A 35 ASN : amide:sc= -0.681 K(o=-0.68,f=-0.019) USER MOD Single : A 37 ASN : amide:sc= -0.965 X(o=-0.97,f=-1.3) USER MOD Single : A 39 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.1) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 116:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.724 -0.598 -0.414 1.00 72.23 N ATOM 2 CA TRP A 1 1.834 0.211 -1.623 1.00 15.22 C ATOM 3 C TRP A 1 2.848 1.334 -1.436 1.00 31.13 C ATOM 4 O TRP A 1 2.478 2.489 -1.226 1.00 64.51 O ATOM 5 CB TRP A 1 0.470 0.796 -1.995 1.00 61.32 C ATOM 6 CG TRP A 1 0.506 1.651 -3.226 1.00 24.24 C ATOM 7 CD1 TRP A 1 0.349 3.006 -3.287 1.00 11.02 C ATOM 8 CD2 TRP A 1 0.712 1.208 -4.571 1.00 75.45 C ATOM 9 NE1 TRP A 1 0.444 3.432 -4.590 1.00 33.12 N ATOM 10 CE2 TRP A 1 0.667 2.348 -5.397 1.00 51.11 C ATOM 11 CE3 TRP A 1 0.931 -0.041 -5.159 1.00 74.13 C ATOM 12 CZ2 TRP A 1 0.832 2.274 -6.778 1.00 1.24 C ATOM 13 CZ3 TRP A 1 1.094 -0.113 -6.530 1.00 0.24 C ATOM 14 CH2 TRP A 1 1.045 1.039 -7.326 1.00 71.24 C ATOM 0 H1 TRP A 1 1.028 -1.356 -0.566 1.00 72.23 H new ATOM 0 H2 TRP A 1 2.649 -1.017 -0.191 1.00 72.23 H new ATOM 0 H3 TRP A 1 1.416 0.002 0.378 1.00 72.23 H new ATOM 0 HA TRP A 1 2.179 -0.433 -2.432 1.00 15.22 H new ATOM 0 HB2 TRP A 1 -0.237 -0.019 -2.148 1.00 61.32 H new ATOM 0 HB3 TRP A 1 0.097 1.389 -1.160 1.00 61.32 H new ATOM 0 HD1 TRP A 1 0.176 3.648 -2.436 1.00 11.02 H new ATOM 0 HE1 TRP A 1 0.362 4.399 -4.905 1.00 33.12 H new ATOM 0 HE3 TRP A 1 0.972 -0.934 -4.553 1.00 74.13 H new ATOM 0 HZ2 TRP A 1 0.793 3.160 -7.394 1.00 1.24 H new ATOM 0 HZ3 TRP A 1 1.262 -1.073 -6.995 1.00 0.24 H new ATOM 0 HH2 TRP A 1 1.178 0.950 -8.394 1.00 71.24 H new ATOM 25 N GLY A 2 4.129 0.987 -1.513 1.00 43.42 N ATOM 26 CA GLY A 2 5.177 1.978 -1.350 1.00 51.31 C ATOM 27 C GLY A 2 6.239 1.881 -2.427 1.00 5.32 C ATOM 28 O GLY A 2 7.237 1.178 -2.264 1.00 32.31 O ATOM 0 H GLY A 2 4.460 0.038 -1.685 1.00 43.42 H new ATOM 0 HA2 GLY A 2 4.736 2.975 -1.367 1.00 51.31 H new ATOM 0 HA3 GLY A 2 5.643 1.852 -0.372 1.00 51.31 H new ATOM 32 N CYS A 3 6.026 2.588 -3.532 1.00 2.03 N ATOM 33 CA CYS A 3 6.972 2.578 -4.641 1.00 72.52 C ATOM 34 C CYS A 3 6.923 3.895 -5.410 1.00 73.43 C ATOM 35 O CYS A 3 5.891 4.259 -5.974 1.00 14.02 O ATOM 36 CB CYS A 3 6.670 1.412 -5.585 1.00 20.31 C ATOM 37 SG CYS A 3 8.012 0.186 -5.705 1.00 30.42 S ATOM 0 H CYS A 3 5.206 3.175 -3.683 1.00 2.03 H new ATOM 0 HA CYS A 3 7.974 2.455 -4.230 1.00 72.52 H new ATOM 0 HB2 CYS A 3 5.763 0.910 -5.247 1.00 20.31 H new ATOM 0 HB3 CYS A 3 6.464 1.808 -6.579 1.00 20.31 H new ATOM 42 N VAL A 4 8.046 4.605 -5.429 1.00 62.21 N ATOM 43 CA VAL A 4 8.133 5.881 -6.130 1.00 34.43 C ATOM 44 C VAL A 4 9.192 5.835 -7.226 1.00 15.25 C ATOM 45 O VAL A 4 10.198 5.136 -7.103 1.00 51.22 O ATOM 46 CB VAL A 4 8.461 7.032 -5.161 1.00 23.23 C ATOM 47 CG1 VAL A 4 9.835 6.831 -4.539 1.00 31.10 C ATOM 48 CG2 VAL A 4 8.383 8.371 -5.879 1.00 34.35 C ATOM 0 H VAL A 4 8.909 4.318 -4.967 1.00 62.21 H new ATOM 0 HA VAL A 4 7.157 6.062 -6.580 1.00 34.43 H new ATOM 0 HB VAL A 4 7.722 7.031 -4.360 1.00 23.23 H new ATOM 0 HG11 VAL A 4 10.050 7.654 -3.857 1.00 31.10 H new ATOM 0 HG12 VAL A 4 9.851 5.890 -3.989 1.00 31.10 H new ATOM 0 HG13 VAL A 4 10.590 6.805 -5.325 1.00 31.10 H new ATOM 0 HG21 VAL A 4 8.618 9.173 -5.179 1.00 34.35 H new ATOM 0 HG22 VAL A 4 9.099 8.385 -6.701 1.00 34.35 H new ATOM 0 HG23 VAL A 4 7.377 8.515 -6.272 1.00 34.35 H new ATOM 58 N CYS A 5 8.959 6.586 -8.297 1.00 74.41 N ATOM 59 CA CYS A 5 9.892 6.632 -9.416 1.00 52.22 C ATOM 60 C CYS A 5 10.053 8.060 -9.931 1.00 23.23 C ATOM 61 O CYS A 5 9.115 8.856 -9.888 1.00 63.34 O ATOM 62 CB CYS A 5 9.410 5.722 -10.548 1.00 12.14 C ATOM 63 SG CYS A 5 8.950 4.044 -10.007 1.00 54.34 S ATOM 0 H CYS A 5 8.132 7.171 -8.413 1.00 74.41 H new ATOM 0 HA CYS A 5 10.861 6.279 -9.063 1.00 52.22 H new ATOM 0 HB2 CYS A 5 8.550 6.185 -11.031 1.00 12.14 H new ATOM 0 HB3 CYS A 5 10.196 5.647 -11.300 1.00 12.14 H new ATOM 68 N SER A 6 11.249 8.376 -10.416 1.00 45.14 N ATOM 69 CA SER A 6 11.536 9.708 -10.936 1.00 13.21 C ATOM 70 C SER A 6 11.185 9.800 -12.418 1.00 14.32 C ATOM 71 O SER A 6 12.055 10.006 -13.262 1.00 64.11 O ATOM 72 CB SER A 6 13.011 10.054 -10.727 1.00 64.24 C ATOM 73 OG SER A 6 13.315 11.333 -11.256 1.00 0.35 O ATOM 0 H SER A 6 12.035 7.728 -10.460 1.00 45.14 H new ATOM 0 HA SER A 6 10.922 10.424 -10.390 1.00 13.21 H new ATOM 0 HB2 SER A 6 13.246 10.032 -9.663 1.00 64.24 H new ATOM 0 HB3 SER A 6 13.636 9.301 -11.207 1.00 64.24 H new ATOM 0 HG SER A 6 13.129 11.342 -12.218 1.00 0.35 H new ATOM 79 N GLY A 7 9.900 9.646 -12.726 1.00 43.21 N ATOM 80 CA GLY A 7 9.455 9.715 -14.106 1.00 22.23 C ATOM 81 C GLY A 7 7.948 9.619 -14.234 1.00 31.20 C ATOM 82 O GLY A 7 7.263 10.634 -14.365 1.00 24.54 O ATOM 0 H GLY A 7 9.160 9.475 -12.045 1.00 43.21 H new ATOM 0 HA2 GLY A 7 9.795 10.651 -14.548 1.00 22.23 H new ATOM 0 HA3 GLY A 7 9.917 8.908 -14.674 1.00 22.23 H new ATOM 86 N SER A 8 7.429 8.396 -14.198 1.00 61.55 N ATOM 87 CA SER A 8 5.993 8.170 -14.317 1.00 43.44 C ATOM 88 C SER A 8 5.535 7.070 -13.365 1.00 2.33 C ATOM 89 O SER A 8 6.343 6.471 -12.654 1.00 60.11 O ATOM 90 CB SER A 8 5.632 7.798 -15.756 1.00 74.25 C ATOM 91 OG SER A 8 4.506 8.533 -16.206 1.00 65.41 O ATOM 0 H SER A 8 7.982 7.546 -14.087 1.00 61.55 H new ATOM 0 HA SER A 8 5.481 9.094 -14.049 1.00 43.44 H new ATOM 0 HB2 SER A 8 6.482 7.993 -16.410 1.00 74.25 H new ATOM 0 HB3 SER A 8 5.421 6.730 -15.817 1.00 74.25 H new ATOM 0 HG SER A 8 4.297 8.278 -17.129 1.00 65.41 H new ATOM 97 N THR A 9 4.232 6.809 -13.355 1.00 54.31 N ATOM 98 CA THR A 9 3.664 5.783 -12.490 1.00 70.10 C ATOM 99 C THR A 9 3.885 4.391 -13.070 1.00 64.21 C ATOM 100 O THR A 9 4.179 3.444 -12.341 1.00 71.21 O ATOM 101 CB THR A 9 2.155 6.002 -12.274 1.00 12.45 C ATOM 102 OG1 THR A 9 1.742 7.222 -12.900 1.00 42.02 O ATOM 103 CG2 THR A 9 1.822 6.051 -10.790 1.00 24.02 C ATOM 0 H THR A 9 3.549 7.295 -13.937 1.00 54.31 H new ATOM 0 HA THR A 9 4.176 5.860 -11.531 1.00 70.10 H new ATOM 0 HB THR A 9 1.621 5.164 -12.723 1.00 12.45 H new ATOM 0 HG1 THR A 9 0.781 7.353 -12.759 1.00 42.02 H new ATOM 0 HG21 THR A 9 0.751 6.206 -10.662 1.00 24.02 H new ATOM 0 HG22 THR A 9 2.111 5.110 -10.321 1.00 24.02 H new ATOM 0 HG23 THR A 9 2.366 6.871 -10.322 1.00 24.02 H new ATOM 111 N ALA A 10 3.744 4.274 -14.386 1.00 75.24 N ATOM 112 CA ALA A 10 3.931 2.997 -15.064 1.00 40.24 C ATOM 113 C ALA A 10 5.276 2.375 -14.702 1.00 55.54 C ATOM 114 O ALA A 10 5.380 1.164 -14.513 1.00 34.45 O ATOM 115 CB ALA A 10 3.820 3.178 -16.571 1.00 53.50 C ATOM 0 H ALA A 10 3.501 5.048 -15.004 1.00 75.24 H new ATOM 0 HA ALA A 10 3.145 2.319 -14.732 1.00 40.24 H new ATOM 0 HB1 ALA A 10 3.962 2.216 -17.064 1.00 53.50 H new ATOM 0 HB2 ALA A 10 2.834 3.571 -16.819 1.00 53.50 H new ATOM 0 HB3 ALA A 10 4.585 3.876 -16.911 1.00 53.50 H new ATOM 121 N VAL A 11 6.304 3.213 -14.609 1.00 34.01 N ATOM 122 CA VAL A 11 7.642 2.745 -14.269 1.00 42.32 C ATOM 123 C VAL A 11 7.812 2.616 -12.760 1.00 5.03 C ATOM 124 O VAL A 11 8.591 1.792 -12.281 1.00 41.10 O ATOM 125 CB VAL A 11 8.724 3.694 -14.817 1.00 42.54 C ATOM 126 CG1 VAL A 11 8.495 5.112 -14.316 1.00 41.10 C ATOM 127 CG2 VAL A 11 10.110 3.201 -14.431 1.00 44.11 C ATOM 0 H VAL A 11 6.235 4.219 -14.764 1.00 34.01 H new ATOM 0 HA VAL A 11 7.761 1.765 -14.730 1.00 42.32 H new ATOM 0 HB VAL A 11 8.657 3.704 -15.905 1.00 42.54 H new ATOM 0 HG11 VAL A 11 9.269 5.768 -14.714 1.00 41.10 H new ATOM 0 HG12 VAL A 11 7.517 5.462 -14.648 1.00 41.10 H new ATOM 0 HG13 VAL A 11 8.534 5.124 -13.227 1.00 41.10 H new ATOM 0 HG21 VAL A 11 10.862 3.884 -14.827 1.00 44.11 H new ATOM 0 HG22 VAL A 11 10.192 3.160 -13.345 1.00 44.11 H new ATOM 0 HG23 VAL A 11 10.270 2.205 -14.845 1.00 44.11 H new ATOM 137 N ALA A 12 7.078 3.436 -12.015 1.00 22.35 N ATOM 138 CA ALA A 12 7.146 3.411 -10.559 1.00 11.43 C ATOM 139 C ALA A 12 6.717 2.054 -10.012 1.00 1.02 C ATOM 140 O ALA A 12 7.387 1.480 -9.155 1.00 24.03 O ATOM 141 CB ALA A 12 6.280 4.516 -9.972 1.00 3.44 C ATOM 0 H ALA A 12 6.430 4.125 -12.395 1.00 22.35 H new ATOM 0 HA ALA A 12 8.182 3.580 -10.265 1.00 11.43 H new ATOM 0 HB1 ALA A 12 6.340 4.486 -8.884 1.00 3.44 H new ATOM 0 HB2 ALA A 12 6.634 5.483 -10.328 1.00 3.44 H new ATOM 0 HB3 ALA A 12 5.245 4.371 -10.283 1.00 3.44 H new ATOM 146 N ASN A 13 5.595 1.547 -10.513 1.00 25.22 N ATOM 147 CA ASN A 13 5.077 0.257 -10.073 1.00 33.31 C ATOM 148 C ASN A 13 5.831 -0.889 -10.740 1.00 24.22 C ATOM 149 O ASN A 13 5.910 -1.992 -10.199 1.00 23.11 O ATOM 150 CB ASN A 13 3.583 0.150 -10.388 1.00 2.05 C ATOM 151 CG ASN A 13 3.323 -0.250 -11.827 1.00 33.31 C ATOM 152 OD1 ASN A 13 3.138 -1.429 -12.131 1.00 44.14 O ATOM 153 ND2 ASN A 13 3.307 0.732 -12.720 1.00 72.14 N ATOM 0 H ASN A 13 5.028 2.010 -11.223 1.00 25.22 H new ATOM 0 HA ASN A 13 5.221 0.185 -8.995 1.00 33.31 H new ATOM 0 HB2 ASN A 13 3.126 -0.582 -9.722 1.00 2.05 H new ATOM 0 HB3 ASN A 13 3.103 1.108 -10.187 1.00 2.05 H new ATOM 0 HD21 ASN A 13 3.136 0.524 -13.704 1.00 72.14 H new ATOM 0 HD22 ASN A 13 3.465 1.695 -12.422 1.00 72.14 H new ATOM 160 N SER A 14 6.385 -0.620 -11.918 1.00 3.44 N ATOM 161 CA SER A 14 7.131 -1.629 -12.660 1.00 43.45 C ATOM 162 C SER A 14 8.215 -2.254 -11.788 1.00 64.22 C ATOM 163 O SER A 14 8.560 -3.425 -11.950 1.00 73.51 O ATOM 164 CB SER A 14 7.760 -1.011 -13.911 1.00 2.43 C ATOM 165 OG SER A 14 6.860 -1.045 -15.005 1.00 22.43 O ATOM 0 H SER A 14 6.331 0.288 -12.379 1.00 3.44 H new ATOM 0 HA SER A 14 6.435 -2.412 -12.961 1.00 43.45 H new ATOM 0 HB2 SER A 14 8.048 0.020 -13.705 1.00 2.43 H new ATOM 0 HB3 SER A 14 8.671 -1.551 -14.169 1.00 2.43 H new ATOM 0 HG SER A 14 6.259 -0.273 -14.958 1.00 22.43 H new ATOM 171 N HIS A 15 8.750 -1.464 -10.862 1.00 63.53 N ATOM 172 CA HIS A 15 9.795 -1.940 -9.963 1.00 5.01 C ATOM 173 C HIS A 15 9.209 -2.344 -8.614 1.00 32.32 C ATOM 174 O HIS A 15 9.304 -3.501 -8.207 1.00 33.23 O ATOM 175 CB HIS A 15 10.859 -0.859 -9.766 1.00 61.34 C ATOM 176 CG HIS A 15 12.260 -1.388 -9.779 1.00 62.43 C ATOM 177 ND1 HIS A 15 13.148 -1.143 -10.806 1.00 32.24 N ATOM 178 CD2 HIS A 15 12.926 -2.153 -8.882 1.00 42.34 C ATOM 179 CE1 HIS A 15 14.299 -1.735 -10.540 1.00 74.23 C ATOM 180 NE2 HIS A 15 14.191 -2.354 -9.379 1.00 34.34 N ATOM 0 H HIS A 15 8.477 -0.492 -10.715 1.00 63.53 H new ATOM 0 HA HIS A 15 10.257 -2.817 -10.416 1.00 5.01 H new ATOM 0 HB2 HIS A 15 10.755 -0.111 -10.552 1.00 61.34 H new ATOM 0 HB3 HIS A 15 10.679 -0.353 -8.818 1.00 61.34 H new ATOM 0 HD2 HIS A 15 12.536 -2.534 -7.950 1.00 42.34 H new ATOM 0 HE1 HIS A 15 15.179 -1.716 -11.166 1.00 74.23 H new ATOM 0 HE2 HIS A 15 14.927 -2.894 -8.925 1.00 34.34 H new ATOM 188 N ASN A 16 8.603 -1.382 -7.925 1.00 62.30 N ATOM 189 CA ASN A 16 8.002 -1.638 -6.621 1.00 64.10 C ATOM 190 C ASN A 16 8.997 -2.322 -5.688 1.00 63.35 C ATOM 191 O ASN A 16 10.186 -2.414 -5.992 1.00 63.34 O ATOM 192 CB ASN A 16 6.751 -2.505 -6.774 1.00 52.31 C ATOM 193 CG ASN A 16 5.653 -2.111 -5.805 1.00 52.00 C ATOM 194 OD1 ASN A 16 5.597 -2.606 -4.679 1.00 54.41 O ATOM 195 ND2 ASN A 16 4.773 -1.216 -6.240 1.00 30.42 N ATOM 0 H ASN A 16 8.515 -0.418 -8.248 1.00 62.30 H new ATOM 0 HA ASN A 16 7.721 -0.680 -6.184 1.00 64.10 H new ATOM 0 HB2 ASN A 16 6.378 -2.423 -7.795 1.00 52.31 H new ATOM 0 HB3 ASN A 16 7.015 -3.550 -6.614 1.00 52.31 H new ATOM 0 HD21 ASN A 16 4.012 -0.912 -5.633 1.00 30.42 H new ATOM 0 HD22 ASN A 16 4.859 -0.832 -7.181 1.00 30.42 H new ATOM 201 N ALA A 17 8.502 -2.801 -4.552 1.00 71.21 N ATOM 202 CA ALA A 17 9.346 -3.479 -3.576 1.00 61.44 C ATOM 203 C ALA A 17 8.509 -4.305 -2.605 1.00 53.52 C ATOM 204 O ALA A 17 8.709 -5.511 -2.467 1.00 54.45 O ATOM 205 CB ALA A 17 10.194 -2.468 -2.818 1.00 75.34 C ATOM 0 H ALA A 17 7.520 -2.732 -4.285 1.00 71.21 H new ATOM 0 HA ALA A 17 10.006 -4.159 -4.114 1.00 61.44 H new ATOM 0 HB1 ALA A 17 10.819 -2.989 -2.093 1.00 75.34 H new ATOM 0 HB2 ALA A 17 10.827 -1.925 -3.520 1.00 75.34 H new ATOM 0 HB3 ALA A 17 9.544 -1.765 -2.298 1.00 75.34 H new ATOM 211 N GLY A 18 7.570 -3.646 -1.932 1.00 51.55 N ATOM 212 CA GLY A 18 6.717 -4.334 -0.982 1.00 31.42 C ATOM 213 C GLY A 18 6.143 -3.400 0.065 1.00 24.44 C ATOM 214 O GLY A 18 6.508 -2.227 0.148 1.00 31.42 O ATOM 0 H GLY A 18 7.385 -2.647 -2.028 1.00 51.55 H new ATOM 0 HA2 GLY A 18 5.901 -4.820 -1.517 1.00 31.42 H new ATOM 0 HA3 GLY A 18 7.288 -5.120 -0.489 1.00 31.42 H new ATOM 218 N PRO A 19 5.222 -3.922 0.888 1.00 31.45 N ATOM 219 CA PRO A 19 4.576 -3.144 1.949 1.00 3.25 C ATOM 220 C PRO A 19 5.537 -2.801 3.083 1.00 13.12 C ATOM 221 O PRO A 19 5.499 -1.699 3.629 1.00 12.14 O ATOM 222 CB PRO A 19 3.469 -4.075 2.450 1.00 64.33 C ATOM 223 CG PRO A 19 3.950 -5.446 2.120 1.00 63.21 C ATOM 224 CD PRO A 19 4.740 -5.313 0.847 1.00 34.20 C ATOM 0 HA PRO A 19 4.211 -2.184 1.585 1.00 3.25 H new ATOM 0 HB2 PRO A 19 3.309 -3.959 3.522 1.00 64.33 H new ATOM 0 HB3 PRO A 19 2.519 -3.860 1.961 1.00 64.33 H new ATOM 0 HG2 PRO A 19 4.569 -5.846 2.923 1.00 63.21 H new ATOM 0 HG3 PRO A 19 3.113 -6.132 1.990 1.00 63.21 H new ATOM 0 HD2 PRO A 19 5.566 -6.023 0.811 1.00 34.20 H new ATOM 0 HD3 PRO A 19 4.121 -5.498 -0.031 1.00 34.20 H new ATOM 232 N ALA A 20 6.397 -3.752 3.432 1.00 42.04 N ATOM 233 CA ALA A 20 7.369 -3.549 4.499 1.00 62.14 C ATOM 234 C ALA A 20 8.724 -3.135 3.935 1.00 4.03 C ATOM 235 O ALA A 20 9.759 -3.336 4.571 1.00 4.42 O ATOM 236 CB ALA A 20 7.507 -4.813 5.334 1.00 12.05 C ATOM 0 H ALA A 20 6.440 -4.671 2.991 1.00 42.04 H new ATOM 0 HA ALA A 20 7.008 -2.742 5.137 1.00 62.14 H new ATOM 0 HB1 ALA A 20 8.236 -4.647 6.127 1.00 12.05 H new ATOM 0 HB2 ALA A 20 6.542 -5.065 5.775 1.00 12.05 H new ATOM 0 HB3 ALA A 20 7.842 -5.634 4.699 1.00 12.05 H new ATOM 242 N TYR A 21 8.711 -2.557 2.739 1.00 30.42 N ATOM 243 CA TYR A 21 9.940 -2.118 2.089 1.00 52.01 C ATOM 244 C TYR A 21 9.805 -0.686 1.580 1.00 72.11 C ATOM 245 O TYR A 21 8.700 -0.151 1.481 1.00 1.14 O ATOM 246 CB TYR A 21 10.290 -3.052 0.930 1.00 62.25 C ATOM 247 CG TYR A 21 10.590 -4.469 1.363 1.00 33.42 C ATOM 248 CD1 TYR A 21 9.563 -5.353 1.673 1.00 63.41 C ATOM 249 CD2 TYR A 21 11.899 -4.924 1.464 1.00 34.21 C ATOM 250 CE1 TYR A 21 9.832 -6.649 2.070 1.00 0.13 C ATOM 251 CE2 TYR A 21 12.177 -6.218 1.859 1.00 34.42 C ATOM 252 CZ TYR A 21 11.140 -7.077 2.161 1.00 1.23 C ATOM 253 OH TYR A 21 11.413 -8.366 2.557 1.00 70.34 O ATOM 0 H TYR A 21 7.863 -2.382 2.200 1.00 30.42 H new ATOM 0 HA TYR A 21 10.742 -2.148 2.826 1.00 52.01 H new ATOM 0 HB2 TYR A 21 9.461 -3.065 0.222 1.00 62.25 H new ATOM 0 HB3 TYR A 21 11.155 -2.652 0.401 1.00 62.25 H new ATOM 0 HD1 TYR A 21 8.538 -5.021 1.602 1.00 63.41 H new ATOM 0 HD2 TYR A 21 12.713 -4.254 1.230 1.00 34.21 H new ATOM 0 HE1 TYR A 21 9.022 -7.323 2.308 1.00 0.13 H new ATOM 0 HE2 TYR A 21 13.200 -6.556 1.931 1.00 34.42 H new ATOM 0 HH TYR A 21 12.383 -8.506 2.568 1.00 70.34 H new ATOM 263 N CYS A 22 10.937 -0.071 1.257 1.00 44.30 N ATOM 264 CA CYS A 22 10.949 1.299 0.758 1.00 74.14 C ATOM 265 C CYS A 22 11.999 1.471 -0.336 1.00 25.35 C ATOM 266 O CYS A 22 13.168 1.133 -0.147 1.00 2.00 O ATOM 267 CB CYS A 22 11.221 2.278 1.901 1.00 42.52 C ATOM 268 SG CYS A 22 9.893 2.358 3.145 1.00 74.14 S ATOM 0 H CYS A 22 11.859 -0.500 1.332 1.00 44.30 H new ATOM 0 HA CYS A 22 9.969 1.512 0.332 1.00 74.14 H new ATOM 0 HB2 CYS A 22 12.150 1.994 2.395 1.00 42.52 H new ATOM 0 HB3 CYS A 22 11.374 3.273 1.484 1.00 42.52 H new ATOM 273 N VAL A 23 11.575 1.998 -1.479 1.00 52.52 N ATOM 274 CA VAL A 23 12.478 2.217 -2.602 1.00 63.15 C ATOM 275 C VAL A 23 12.284 3.605 -3.202 1.00 5.21 C ATOM 276 O VAL A 23 11.159 4.029 -3.463 1.00 23.42 O ATOM 277 CB VAL A 23 12.270 1.161 -3.704 1.00 20.51 C ATOM 278 CG1 VAL A 23 13.202 1.422 -4.877 1.00 70.54 C ATOM 279 CG2 VAL A 23 12.481 -0.239 -3.146 1.00 52.11 C ATOM 0 H VAL A 23 10.611 2.282 -1.652 1.00 52.52 H new ATOM 0 HA VAL A 23 13.492 2.131 -2.213 1.00 63.15 H new ATOM 0 HB VAL A 23 11.244 1.234 -4.064 1.00 20.51 H new ATOM 0 HG11 VAL A 23 13.040 0.666 -5.645 1.00 70.54 H new ATOM 0 HG12 VAL A 23 12.998 2.409 -5.291 1.00 70.54 H new ATOM 0 HG13 VAL A 23 14.237 1.378 -4.537 1.00 70.54 H new ATOM 0 HG21 VAL A 23 12.330 -0.973 -3.938 1.00 52.11 H new ATOM 0 HG22 VAL A 23 13.496 -0.327 -2.758 1.00 52.11 H new ATOM 0 HG23 VAL A 23 11.768 -0.421 -2.342 1.00 52.11 H new ATOM 289 N GLY A 24 13.391 4.310 -3.419 1.00 11.25 N ATOM 290 CA GLY A 24 13.321 5.644 -3.986 1.00 63.13 C ATOM 291 C GLY A 24 14.247 5.818 -5.174 1.00 22.42 C ATOM 292 O GLY A 24 15.469 5.787 -5.027 1.00 23.23 O ATOM 0 H GLY A 24 14.334 3.981 -3.212 1.00 11.25 H new ATOM 0 HA2 GLY A 24 12.296 5.851 -4.294 1.00 63.13 H new ATOM 0 HA3 GLY A 24 13.577 6.375 -3.219 1.00 63.13 H new ATOM 296 N TYR A 25 13.665 5.999 -6.354 1.00 23.10 N ATOM 297 CA TYR A 25 14.447 6.174 -7.573 1.00 34.24 C ATOM 298 C TYR A 25 15.171 7.516 -7.567 1.00 43.30 C ATOM 299 O TYR A 25 14.555 8.567 -7.389 1.00 2.45 O ATOM 300 CB TYR A 25 13.542 6.075 -8.802 1.00 11.10 C ATOM 301 CG TYR A 25 14.288 5.766 -10.080 1.00 25.11 C ATOM 302 CD1 TYR A 25 14.129 4.544 -10.722 1.00 24.21 C ATOM 303 CD2 TYR A 25 15.153 6.695 -10.645 1.00 24.22 C ATOM 304 CE1 TYR A 25 14.810 4.256 -11.889 1.00 51.44 C ATOM 305 CE2 TYR A 25 15.837 6.417 -11.813 1.00 32.44 C ATOM 306 CZ TYR A 25 15.662 5.196 -12.431 1.00 10.20 C ATOM 307 OH TYR A 25 16.342 4.915 -13.594 1.00 21.33 O ATOM 0 H TYR A 25 12.655 6.028 -6.493 1.00 23.10 H new ATOM 0 HA TYR A 25 15.193 5.380 -7.614 1.00 34.24 H new ATOM 0 HB2 TYR A 25 12.795 5.300 -8.631 1.00 11.10 H new ATOM 0 HB3 TYR A 25 13.004 7.015 -8.923 1.00 11.10 H new ATOM 0 HD1 TYR A 25 13.461 3.807 -10.301 1.00 24.21 H new ATOM 0 HD2 TYR A 25 15.293 7.651 -10.163 1.00 24.22 H new ATOM 0 HE1 TYR A 25 14.676 3.300 -12.374 1.00 51.44 H new ATOM 0 HE2 TYR A 25 16.505 7.151 -12.240 1.00 32.44 H new ATOM 0 HH TYR A 25 16.899 5.683 -13.841 1.00 21.33 H new ATOM 317 N CYS A 26 16.485 7.473 -7.765 1.00 33.15 N ATOM 318 CA CYS A 26 17.296 8.684 -7.783 1.00 61.01 C ATOM 319 C CYS A 26 18.336 8.625 -8.898 1.00 70.04 C ATOM 320 O CYS A 26 19.363 7.960 -8.769 1.00 41.24 O ATOM 321 CB CYS A 26 17.990 8.879 -6.434 1.00 21.45 C ATOM 322 SG CYS A 26 16.875 8.752 -4.999 1.00 32.33 S ATOM 0 H CYS A 26 17.010 6.612 -7.915 1.00 33.15 H new ATOM 0 HA CYS A 26 16.635 9.531 -7.970 1.00 61.01 H new ATOM 0 HB2 CYS A 26 18.780 8.135 -6.333 1.00 21.45 H new ATOM 0 HB3 CYS A 26 18.470 9.858 -6.422 1.00 21.45 H new ATOM 327 N GLY A 27 18.061 9.326 -9.994 1.00 41.21 N ATOM 328 CA GLY A 27 18.982 9.341 -11.116 1.00 75.40 C ATOM 329 C GLY A 27 20.192 10.217 -10.862 1.00 20.34 C ATOM 330 O GLY A 27 20.832 10.114 -9.816 1.00 14.53 O ATOM 0 H GLY A 27 17.217 9.884 -10.125 1.00 41.21 H new ATOM 0 HA2 GLY A 27 19.312 8.323 -11.325 1.00 75.40 H new ATOM 0 HA3 GLY A 27 18.461 9.696 -12.005 1.00 75.40 H new ATOM 334 N ASN A 28 20.508 11.080 -11.822 1.00 23.33 N ATOM 335 CA ASN A 28 21.652 11.976 -11.697 1.00 62.14 C ATOM 336 C ASN A 28 21.219 13.342 -11.175 1.00 14.04 C ATOM 337 O ASN A 28 21.593 14.376 -11.726 1.00 3.15 O ATOM 338 CB ASN A 28 22.352 12.133 -13.049 1.00 4.24 C ATOM 339 CG ASN A 28 23.764 12.669 -12.909 1.00 63.22 C ATOM 340 OD1 ASN A 28 24.537 12.204 -12.071 1.00 34.31 O ATOM 341 ND2 ASN A 28 24.108 13.652 -13.733 1.00 12.33 N ATOM 0 H ASN A 28 19.989 11.178 -12.694 1.00 23.33 H new ATOM 0 HA ASN A 28 22.349 11.538 -10.982 1.00 62.14 H new ATOM 0 HB2 ASN A 28 22.381 11.168 -13.555 1.00 4.24 H new ATOM 0 HB3 ASN A 28 21.771 12.806 -13.680 1.00 4.24 H new ATOM 0 HD21 ASN A 28 25.045 14.052 -13.687 1.00 12.33 H new ATOM 0 HD22 ASN A 28 23.435 14.007 -14.412 1.00 12.33 H new ATOM 348 N ASN A 29 20.427 13.337 -10.107 1.00 72.01 N ATOM 349 CA ASN A 29 19.942 14.576 -9.509 1.00 71.32 C ATOM 350 C ASN A 29 20.770 14.948 -8.283 1.00 53.40 C ATOM 351 O ASN A 29 21.050 16.122 -8.043 1.00 54.13 O ATOM 352 CB ASN A 29 18.469 14.436 -9.121 1.00 14.42 C ATOM 353 CG ASN A 29 17.599 14.017 -10.291 1.00 25.35 C ATOM 354 OD1 ASN A 29 17.090 14.857 -11.033 1.00 22.34 O ATOM 355 ND2 ASN A 29 17.426 12.711 -10.460 1.00 12.11 N ATOM 0 H ASN A 29 20.108 12.489 -9.638 1.00 72.01 H new ATOM 0 HA ASN A 29 20.042 15.371 -10.248 1.00 71.32 H new ATOM 0 HB2 ASN A 29 18.375 13.702 -8.321 1.00 14.42 H new ATOM 0 HB3 ASN A 29 18.109 15.386 -8.726 1.00 14.42 H new ATOM 0 HD21 ASN A 29 16.852 12.368 -11.230 1.00 12.11 H new ATOM 0 HD22 ASN A 29 17.868 12.051 -9.820 1.00 12.11 H new ATOM 362 N GLY A 30 21.159 13.939 -7.509 1.00 40.44 N ATOM 363 CA GLY A 30 21.951 14.181 -6.318 1.00 2.13 C ATOM 364 C GLY A 30 21.516 13.321 -5.148 1.00 20.01 C ATOM 365 O GLY A 30 20.464 12.684 -5.194 1.00 34.21 O ATOM 0 H GLY A 30 20.940 12.959 -7.686 1.00 40.44 H new ATOM 0 HA2 GLY A 30 23.001 13.986 -6.538 1.00 2.13 H new ATOM 0 HA3 GLY A 30 21.873 15.232 -6.041 1.00 2.13 H new ATOM 369 N VAL A 31 22.328 13.300 -4.096 1.00 4.51 N ATOM 370 CA VAL A 31 22.022 12.511 -2.909 1.00 1.42 C ATOM 371 C VAL A 31 20.693 12.936 -2.295 1.00 11.14 C ATOM 372 O VAL A 31 19.979 12.122 -1.708 1.00 42.04 O ATOM 373 CB VAL A 31 23.130 12.641 -1.847 1.00 44.32 C ATOM 374 CG1 VAL A 31 22.815 11.775 -0.637 1.00 43.12 C ATOM 375 CG2 VAL A 31 24.482 12.272 -2.440 1.00 74.23 C ATOM 0 H VAL A 31 23.203 13.821 -4.042 1.00 4.51 H new ATOM 0 HA VAL A 31 21.956 11.471 -3.229 1.00 1.42 H new ATOM 0 HB VAL A 31 23.174 13.679 -1.518 1.00 44.32 H new ATOM 0 HG11 VAL A 31 23.609 11.880 0.102 1.00 43.12 H new ATOM 0 HG12 VAL A 31 21.868 12.091 -0.200 1.00 43.12 H new ATOM 0 HG13 VAL A 31 22.742 10.732 -0.945 1.00 43.12 H new ATOM 0 HG21 VAL A 31 25.253 12.369 -1.676 1.00 74.23 H new ATOM 0 HG22 VAL A 31 24.454 11.243 -2.798 1.00 74.23 H new ATOM 0 HG23 VAL A 31 24.709 12.939 -3.272 1.00 74.23 H new ATOM 385 N VAL A 32 20.365 14.217 -2.433 1.00 65.12 N ATOM 386 CA VAL A 32 19.121 14.751 -1.893 1.00 74.55 C ATOM 387 C VAL A 32 17.914 14.015 -2.465 1.00 52.02 C ATOM 388 O VAL A 32 17.095 13.471 -1.723 1.00 62.55 O ATOM 389 CB VAL A 32 18.979 16.255 -2.191 1.00 2.10 C ATOM 390 CG1 VAL A 32 17.698 16.802 -1.581 1.00 54.11 C ATOM 391 CG2 VAL A 32 20.192 17.016 -1.676 1.00 34.13 C ATOM 0 H VAL A 32 20.944 14.904 -2.915 1.00 65.12 H new ATOM 0 HA VAL A 32 19.156 14.604 -0.813 1.00 74.55 H new ATOM 0 HB VAL A 32 18.925 16.390 -3.271 1.00 2.10 H new ATOM 0 HG11 VAL A 32 17.615 17.866 -1.802 1.00 54.11 H new ATOM 0 HG12 VAL A 32 16.841 16.276 -2.002 1.00 54.11 H new ATOM 0 HG13 VAL A 32 17.718 16.656 -0.501 1.00 54.11 H new ATOM 0 HG21 VAL A 32 20.075 18.077 -1.895 1.00 34.13 H new ATOM 0 HG22 VAL A 32 20.280 16.875 -0.599 1.00 34.13 H new ATOM 0 HG23 VAL A 32 21.091 16.641 -2.165 1.00 34.13 H new ATOM 401 N THR A 33 17.809 14.002 -3.790 1.00 72.14 N ATOM 402 CA THR A 33 16.702 13.334 -4.463 1.00 33.12 C ATOM 403 C THR A 33 16.576 11.884 -4.008 1.00 3.30 C ATOM 404 O THR A 33 15.478 11.405 -3.727 1.00 32.02 O ATOM 405 CB THR A 33 16.872 13.367 -5.993 1.00 71.24 C ATOM 406 OG1 THR A 33 17.501 14.591 -6.390 1.00 73.42 O ATOM 407 CG2 THR A 33 15.526 13.233 -6.690 1.00 64.15 C ATOM 0 H THR A 33 18.478 14.447 -4.419 1.00 72.14 H new ATOM 0 HA THR A 33 15.796 13.876 -4.194 1.00 33.12 H new ATOM 0 HB THR A 33 17.500 12.525 -6.285 1.00 71.24 H new ATOM 0 HG1 THR A 33 16.853 15.154 -6.863 1.00 73.42 H new ATOM 0 HG21 THR A 33 15.671 13.259 -7.770 1.00 64.15 H new ATOM 0 HG22 THR A 33 15.063 12.287 -6.409 1.00 64.15 H new ATOM 0 HG23 THR A 33 14.878 14.057 -6.391 1.00 64.15 H new ATOM 415 N ARG A 34 17.708 11.191 -3.937 1.00 41.22 N ATOM 416 CA ARG A 34 17.724 9.795 -3.517 1.00 1.45 C ATOM 417 C ARG A 34 16.990 9.619 -2.191 1.00 30.35 C ATOM 418 O ARG A 34 16.374 8.583 -1.944 1.00 70.22 O ATOM 419 CB ARG A 34 19.164 9.297 -3.385 1.00 24.23 C ATOM 420 CG ARG A 34 19.277 7.925 -2.741 1.00 23.25 C ATOM 421 CD ARG A 34 19.748 8.024 -1.298 1.00 30.31 C ATOM 422 NE ARG A 34 21.186 7.801 -1.175 1.00 1.41 N ATOM 423 CZ ARG A 34 21.794 7.542 -0.023 1.00 33.45 C ATOM 424 NH1 ARG A 34 23.106 7.351 0.009 1.00 64.14 N ATOM 425 NH2 ARG A 34 21.091 7.471 1.100 1.00 44.51 N ATOM 0 H ARG A 34 18.626 11.574 -4.165 1.00 41.22 H new ATOM 0 HA ARG A 34 17.212 9.206 -4.278 1.00 1.45 H new ATOM 0 HB2 ARG A 34 19.620 9.263 -4.374 1.00 24.23 H new ATOM 0 HB3 ARG A 34 19.735 10.014 -2.795 1.00 24.23 H new ATOM 0 HG2 ARG A 34 18.309 7.425 -2.775 1.00 23.25 H new ATOM 0 HG3 ARG A 34 19.974 7.311 -3.311 1.00 23.25 H new ATOM 0 HD2 ARG A 34 19.499 9.008 -0.902 1.00 30.31 H new ATOM 0 HD3 ARG A 34 19.215 7.292 -0.692 1.00 30.31 H new ATOM 0 HE ARG A 34 21.755 7.847 -2.020 1.00 1.41 H new ATOM 0 HH11 ARG A 34 23.650 7.403 -0.852 1.00 64.14 H new ATOM 0 HH12 ARG A 34 23.571 7.152 0.895 1.00 64.14 H new ATOM 0 HH21 ARG A 34 20.081 7.615 1.080 1.00 44.51 H new ATOM 0 HH22 ARG A 34 21.560 7.272 1.984 1.00 44.51 H new ATOM 438 N ASN A 35 17.061 10.638 -1.340 1.00 63.22 N ATOM 439 CA ASN A 35 16.404 10.595 -0.039 1.00 25.42 C ATOM 440 C ASN A 35 14.932 10.977 -0.159 1.00 45.24 C ATOM 441 O ASN A 35 14.061 10.319 0.408 1.00 61.24 O ATOM 442 CB ASN A 35 17.108 11.534 0.942 1.00 4.24 C ATOM 443 CG ASN A 35 18.532 11.102 1.236 1.00 30.05 C ATOM 444 OD1 ASN A 35 18.773 9.978 1.677 1.00 72.23 O ATOM 445 ND2 ASN A 35 19.484 11.996 0.994 1.00 74.10 N ATOM 0 H ASN A 35 17.567 11.503 -1.528 1.00 63.22 H new ATOM 0 HA ASN A 35 16.466 9.574 0.337 1.00 25.42 H new ATOM 0 HB2 ASN A 35 17.115 12.544 0.532 1.00 4.24 H new ATOM 0 HB3 ASN A 35 16.543 11.572 1.873 1.00 4.24 H new ATOM 0 HD21 ASN A 35 20.461 11.762 1.174 1.00 74.10 H new ATOM 0 HD22 ASN A 35 19.239 12.916 0.628 1.00 74.10 H new ATOM 452 N ALA A 36 14.663 12.046 -0.903 1.00 24.44 N ATOM 453 CA ALA A 36 13.297 12.514 -1.100 1.00 45.41 C ATOM 454 C ALA A 36 12.391 11.382 -1.572 1.00 44.55 C ATOM 455 O ALA A 36 11.295 11.192 -1.048 1.00 1.52 O ATOM 456 CB ALA A 36 13.273 13.664 -2.097 1.00 31.30 C ATOM 0 H ALA A 36 15.373 12.603 -1.378 1.00 24.44 H new ATOM 0 HA ALA A 36 12.919 12.870 -0.142 1.00 45.41 H new ATOM 0 HB1 ALA A 36 12.247 14.004 -2.235 1.00 31.30 H new ATOM 0 HB2 ALA A 36 13.880 14.486 -1.719 1.00 31.30 H new ATOM 0 HB3 ALA A 36 13.675 13.326 -3.052 1.00 31.30 H new ATOM 462 N ASN A 37 12.857 10.634 -2.567 1.00 61.21 N ATOM 463 CA ASN A 37 12.087 9.521 -3.111 1.00 63.11 C ATOM 464 C ASN A 37 11.876 8.439 -2.057 1.00 24.43 C ATOM 465 O ASN A 37 10.745 8.045 -1.775 1.00 23.44 O ATOM 466 CB ASN A 37 12.798 8.930 -4.330 1.00 63.40 C ATOM 467 CG ASN A 37 12.713 9.834 -5.544 1.00 42.22 C ATOM 468 OD1 ASN A 37 13.247 10.944 -5.544 1.00 35.20 O ATOM 469 ND2 ASN A 37 12.040 9.363 -6.587 1.00 72.31 N ATOM 0 H ASN A 37 13.763 10.778 -3.013 1.00 61.21 H new ATOM 0 HA ASN A 37 11.112 9.901 -3.416 1.00 63.11 H new ATOM 0 HB2 ASN A 37 13.845 8.752 -4.085 1.00 63.40 H new ATOM 0 HB3 ASN A 37 12.358 7.962 -4.570 1.00 63.40 H new ATOM 0 HD21 ASN A 37 11.949 9.927 -7.432 1.00 72.31 H new ATOM 0 HD22 ASN A 37 11.614 8.437 -6.543 1.00 72.31 H new ATOM 476 N ALA A 38 12.974 7.963 -1.477 1.00 72.34 N ATOM 477 CA ALA A 38 12.909 6.928 -0.453 1.00 3.25 C ATOM 478 C ALA A 38 12.014 7.357 0.705 1.00 2.30 C ATOM 479 O ALA A 38 11.453 6.521 1.411 1.00 22.32 O ATOM 480 CB ALA A 38 14.306 6.598 0.052 1.00 21.33 C ATOM 0 H ALA A 38 13.918 8.278 -1.699 1.00 72.34 H new ATOM 0 HA ALA A 38 12.475 6.034 -0.901 1.00 3.25 H new ATOM 0 HB1 ALA A 38 14.243 5.824 0.816 1.00 21.33 H new ATOM 0 HB2 ALA A 38 14.918 6.241 -0.777 1.00 21.33 H new ATOM 0 HB3 ALA A 38 14.760 7.493 0.478 1.00 21.33 H new ATOM 486 N ASN A 39 11.886 8.667 0.894 1.00 72.32 N ATOM 487 CA ASN A 39 11.059 9.207 1.967 1.00 23.33 C ATOM 488 C ASN A 39 9.578 8.987 1.677 1.00 71.45 C ATOM 489 O ASN A 39 8.775 8.800 2.591 1.00 4.54 O ATOM 490 CB ASN A 39 11.338 10.700 2.152 1.00 60.31 C ATOM 491 CG ASN A 39 12.384 10.965 3.218 1.00 53.24 C ATOM 492 OD1 ASN A 39 12.227 10.563 4.371 1.00 51.43 O ATOM 493 ND2 ASN A 39 13.458 11.646 2.835 1.00 22.35 N ATOM 0 H ASN A 39 12.344 9.373 0.318 1.00 72.32 H new ATOM 0 HA ASN A 39 11.312 8.680 2.887 1.00 23.33 H new ATOM 0 HB2 ASN A 39 11.672 11.124 1.205 1.00 60.31 H new ATOM 0 HB3 ASN A 39 10.412 11.209 2.420 1.00 60.31 H new ATOM 0 HD21 ASN A 39 14.196 11.856 3.508 1.00 22.35 H new ATOM 0 HD22 ASN A 39 13.545 11.959 1.868 1.00 22.35 H new ATOM 500 N VAL A 40 9.222 9.009 0.396 1.00 61.31 N ATOM 501 CA VAL A 40 7.838 8.810 -0.017 1.00 32.05 C ATOM 502 C VAL A 40 7.456 7.335 0.034 1.00 72.12 C ATOM 503 O VAL A 40 6.308 6.990 0.314 1.00 63.31 O ATOM 504 CB VAL A 40 7.594 9.344 -1.441 1.00 23.33 C ATOM 505 CG1 VAL A 40 6.124 9.223 -1.812 1.00 64.54 C ATOM 506 CG2 VAL A 40 8.065 10.786 -1.556 1.00 70.45 C ATOM 0 H VAL A 40 9.874 9.163 -0.374 1.00 61.31 H new ATOM 0 HA VAL A 40 7.216 9.368 0.683 1.00 32.05 H new ATOM 0 HB VAL A 40 8.171 8.740 -2.141 1.00 23.33 H new ATOM 0 HG11 VAL A 40 5.971 9.605 -2.821 1.00 64.54 H new ATOM 0 HG12 VAL A 40 5.823 8.176 -1.771 1.00 64.54 H new ATOM 0 HG13 VAL A 40 5.523 9.801 -1.110 1.00 64.54 H new ATOM 0 HG21 VAL A 40 7.885 11.148 -2.568 1.00 70.45 H new ATOM 0 HG22 VAL A 40 7.517 11.406 -0.847 1.00 70.45 H new ATOM 0 HG23 VAL A 40 9.131 10.839 -1.336 1.00 70.45 H new ATOM 516 N ALA A 41 8.426 6.468 -0.239 1.00 11.51 N ATOM 517 CA ALA A 41 8.192 5.030 -0.222 1.00 61.22 C ATOM 518 C ALA A 41 8.275 4.477 1.196 1.00 23.54 C ATOM 519 O ALA A 41 7.372 3.778 1.656 1.00 74.34 O ATOM 520 CB ALA A 41 9.191 4.322 -1.126 1.00 52.31 C ATOM 0 H ALA A 41 9.381 6.737 -0.475 1.00 11.51 H new ATOM 0 HA ALA A 41 7.185 4.846 -0.597 1.00 61.22 H new ATOM 0 HB1 ALA A 41 9.005 3.248 -1.104 1.00 52.31 H new ATOM 0 HB2 ALA A 41 9.081 4.688 -2.147 1.00 52.31 H new ATOM 0 HB3 ALA A 41 10.204 4.522 -0.776 1.00 52.31 H new ATOM 526 N LYS A 42 9.366 4.793 1.887 1.00 74.33 N ATOM 527 CA LYS A 42 9.568 4.328 3.254 1.00 53.11 C ATOM 528 C LYS A 42 8.361 4.662 4.126 1.00 63.32 C ATOM 529 O LYS A 42 8.056 3.948 5.082 1.00 4.11 O ATOM 530 CB LYS A 42 10.829 4.959 3.848 1.00 64.24 C ATOM 531 CG LYS A 42 10.664 6.425 4.209 1.00 63.14 C ATOM 532 CD LYS A 42 10.321 6.602 5.678 1.00 3.03 C ATOM 533 CE LYS A 42 11.545 6.419 6.562 1.00 5.23 C ATOM 534 NZ LYS A 42 12.007 7.710 7.145 1.00 34.31 N ATOM 0 H LYS A 42 10.124 5.370 1.522 1.00 74.33 H new ATOM 0 HA LYS A 42 9.688 3.245 3.229 1.00 53.11 H new ATOM 0 HB2 LYS A 42 11.117 4.404 4.741 1.00 64.24 H new ATOM 0 HB3 LYS A 42 11.646 4.859 3.133 1.00 64.24 H new ATOM 0 HG2 LYS A 42 11.585 6.962 3.982 1.00 63.14 H new ATOM 0 HG3 LYS A 42 9.878 6.866 3.595 1.00 63.14 H new ATOM 0 HD2 LYS A 42 9.901 7.595 5.838 1.00 3.03 H new ATOM 0 HD3 LYS A 42 9.554 5.882 5.963 1.00 3.03 H new ATOM 0 HE2 LYS A 42 11.311 5.721 7.366 1.00 5.23 H new ATOM 0 HE3 LYS A 42 12.351 5.975 5.978 1.00 5.23 H new ATOM 0 HZ1 LYS A 42 12.843 7.542 7.741 1.00 34.31 H new ATOM 0 HZ2 LYS A 42 12.254 8.368 6.379 1.00 34.31 H new ATOM 0 HZ3 LYS A 42 11.247 8.122 7.723 1.00 34.31 H new ATOM 547 N THR A 43 7.676 5.750 3.789 1.00 3.32 N ATOM 548 CA THR A 43 6.503 6.178 4.541 1.00 63.11 C ATOM 549 C THR A 43 5.241 5.498 4.024 1.00 72.14 C ATOM 550 O THR A 43 4.372 5.107 4.802 1.00 33.02 O ATOM 551 CB THR A 43 6.316 7.705 4.469 1.00 2.22 C ATOM 552 OG1 THR A 43 7.531 8.366 4.842 1.00 32.44 O ATOM 553 CG2 THR A 43 5.187 8.156 5.383 1.00 33.53 C ATOM 0 H THR A 43 7.913 6.351 3.000 1.00 3.32 H new ATOM 0 HA THR A 43 6.670 5.889 5.579 1.00 63.11 H new ATOM 0 HB THR A 43 6.059 7.969 3.443 1.00 2.22 H new ATOM 0 HG1 THR A 43 7.881 8.865 4.074 1.00 32.44 H new ATOM 0 HG21 THR A 43 5.074 9.238 5.315 1.00 33.53 H new ATOM 0 HG22 THR A 43 4.258 7.674 5.078 1.00 33.53 H new ATOM 0 HG23 THR A 43 5.419 7.879 6.411 1.00 33.53 H new ATOM 561 N ALA A 44 5.147 5.359 2.705 1.00 13.42 N ATOM 562 CA ALA A 44 3.991 4.724 2.084 1.00 22.25 C ATOM 563 C ALA A 44 4.105 3.204 2.139 1.00 4.10 C ATOM 564 O ALA A 44 3.103 2.493 2.053 1.00 2.30 O ATOM 565 CB ALA A 44 3.841 5.192 0.645 1.00 41.43 C ATOM 0 H ALA A 44 5.858 5.678 2.046 1.00 13.42 H new ATOM 0 HA ALA A 44 3.102 5.017 2.644 1.00 22.25 H new ATOM 0 HB1 ALA A 44 2.974 4.710 0.194 1.00 41.43 H new ATOM 0 HB2 ALA A 44 3.705 6.273 0.626 1.00 41.43 H new ATOM 0 HB3 ALA A 44 4.736 4.929 0.082 1.00 41.43 H new TER 571 ALA A 44