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 6 SER OG : rot 160:sc= -0.0159 USER MOD Set 1.2: A 29 ASN : amide:sc= 0 X(o=-0.016,f=-0.016) USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0373 X(o=-0.037,f=-0.2) USER MOD Single : A 14 SER OG : rot 87:sc= 1.06 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.314 K(o=-0.31,f=-2.9!) 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= -0.231 K(o=-0.23,f=-1.2) USER MOD Single : A 33 THR OG1 : rot -160:sc= 0.0888 USER MOD Single : A 35 ASN : amide:sc= -0.395 X(o=-0.39,f=-0.015) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.512 F(o=-0.39,f=0.51) USER MOD Single : A 39 ASN : amide:sc= -0.299 K(o=-0.3,f=-1.6) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 114:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.562 -0.464 -0.447 1.00 11.43 N ATOM 2 CA TRP A 1 1.833 0.156 -1.739 1.00 3.53 C ATOM 3 C TRP A 1 2.898 1.240 -1.610 1.00 24.25 C ATOM 4 O TRP A 1 2.611 2.427 -1.755 1.00 15.01 O ATOM 5 CB TRP A 1 0.551 0.752 -2.321 1.00 74.03 C ATOM 6 CG TRP A 1 0.724 1.296 -3.707 1.00 3.31 C ATOM 7 CD1 TRP A 1 0.723 2.611 -4.077 1.00 74.22 C ATOM 8 CD2 TRP A 1 0.923 0.540 -4.906 1.00 61.21 C ATOM 9 NE1 TRP A 1 0.908 2.717 -5.435 1.00 4.15 N ATOM 10 CE2 TRP A 1 1.035 1.461 -5.966 1.00 31.11 C ATOM 11 CE3 TRP A 1 1.020 -0.826 -5.187 1.00 54.45 C ATOM 12 CZ2 TRP A 1 1.237 1.058 -7.283 1.00 51.34 C ATOM 13 CZ3 TRP A 1 1.220 -1.223 -6.496 1.00 33.54 C ATOM 14 CH2 TRP A 1 1.327 -0.285 -7.530 1.00 44.42 C ATOM 0 H1 TRP A 1 0.834 -1.198 -0.560 1.00 11.43 H new ATOM 0 H2 TRP A 1 2.434 -0.895 -0.079 1.00 11.43 H new ATOM 0 H3 TRP A 1 1.224 0.258 0.221 1.00 11.43 H new ATOM 0 HA TRP A 1 2.205 -0.616 -2.413 1.00 3.53 H new ATOM 0 HB2 TRP A 1 -0.224 -0.014 -2.333 1.00 74.03 H new ATOM 0 HB3 TRP A 1 0.200 1.550 -1.667 1.00 74.03 H new ATOM 0 HD1 TRP A 1 0.596 3.444 -3.402 1.00 74.22 H new ATOM 0 HE1 TRP A 1 0.945 3.590 -5.962 1.00 4.15 H new ATOM 0 HE3 TRP A 1 0.940 -1.557 -4.396 1.00 54.45 H new ATOM 0 HZ2 TRP A 1 1.320 1.780 -8.082 1.00 51.34 H new ATOM 0 HZ3 TRP A 1 1.295 -2.276 -6.725 1.00 33.54 H new ATOM 0 HH2 TRP A 1 1.484 -0.628 -8.542 1.00 44.42 H new ATOM 25 N GLY A 2 4.131 0.823 -1.336 1.00 31.35 N ATOM 26 CA GLY A 2 5.220 1.771 -1.192 1.00 21.24 C ATOM 27 C GLY A 2 6.239 1.657 -2.308 1.00 23.22 C ATOM 28 O GLY A 2 7.178 0.864 -2.223 1.00 41.50 O ATOM 0 H GLY A 2 4.395 -0.154 -1.211 1.00 31.35 H new ATOM 0 HA2 GLY A 2 4.816 2.783 -1.175 1.00 21.24 H new ATOM 0 HA3 GLY A 2 5.715 1.609 -0.234 1.00 21.24 H new ATOM 32 N CYS A 3 6.055 2.449 -3.359 1.00 33.13 N ATOM 33 CA CYS A 3 6.964 2.433 -4.498 1.00 72.42 C ATOM 34 C CYS A 3 6.961 3.779 -5.216 1.00 11.54 C ATOM 35 O CYS A 3 5.949 4.190 -5.785 1.00 23.12 O ATOM 36 CB CYS A 3 6.572 1.322 -5.474 1.00 73.33 C ATOM 37 SG CYS A 3 7.918 0.155 -5.852 1.00 64.45 S ATOM 0 H CYS A 3 5.283 3.111 -3.445 1.00 33.13 H new ATOM 0 HA CYS A 3 7.970 2.242 -4.125 1.00 72.42 H new ATOM 0 HB2 CYS A 3 5.731 0.767 -5.058 1.00 73.33 H new ATOM 0 HB3 CYS A 3 6.226 1.775 -6.403 1.00 73.33 H new ATOM 42 N VAL A 4 8.101 4.463 -5.184 1.00 74.02 N ATOM 43 CA VAL A 4 8.231 5.763 -5.832 1.00 73.40 C ATOM 44 C VAL A 4 9.304 5.732 -6.914 1.00 4.31 C ATOM 45 O VAL A 4 10.279 4.986 -6.816 1.00 42.20 O ATOM 46 CB VAL A 4 8.575 6.866 -4.813 1.00 72.54 C ATOM 47 CG1 VAL A 4 9.954 6.631 -4.217 1.00 63.53 C ATOM 48 CG2 VAL A 4 8.494 8.237 -5.466 1.00 53.23 C ATOM 0 H VAL A 4 8.947 4.138 -4.716 1.00 74.02 H new ATOM 0 HA VAL A 4 7.267 5.988 -6.287 1.00 73.40 H new ATOM 0 HB VAL A 4 7.845 6.830 -4.004 1.00 72.54 H new ATOM 0 HG11 VAL A 4 10.180 7.420 -3.500 1.00 63.53 H new ATOM 0 HG12 VAL A 4 9.972 5.665 -3.712 1.00 63.53 H new ATOM 0 HG13 VAL A 4 10.700 6.639 -5.012 1.00 63.53 H new ATOM 0 HG21 VAL A 4 8.740 9.005 -4.732 1.00 53.23 H new ATOM 0 HG22 VAL A 4 9.200 8.288 -6.295 1.00 53.23 H new ATOM 0 HG23 VAL A 4 7.484 8.403 -5.840 1.00 53.23 H new ATOM 58 N CYS A 5 9.120 6.549 -7.946 1.00 32.40 N ATOM 59 CA CYS A 5 10.072 6.617 -9.048 1.00 21.42 C ATOM 60 C CYS A 5 10.272 8.058 -9.506 1.00 12.41 C ATOM 61 O CYS A 5 9.341 8.863 -9.481 1.00 53.13 O ATOM 62 CB CYS A 5 9.590 5.760 -10.220 1.00 32.41 C ATOM 63 SG CYS A 5 9.152 4.052 -9.762 1.00 23.44 S ATOM 0 H CYS A 5 8.319 7.174 -8.042 1.00 32.40 H new ATOM 0 HA CYS A 5 11.028 6.231 -8.693 1.00 21.42 H new ATOM 0 HB2 CYS A 5 8.721 6.238 -10.672 1.00 32.41 H new ATOM 0 HB3 CYS A 5 10.370 5.732 -10.981 1.00 32.41 H new ATOM 68 N SER A 6 11.493 8.377 -9.924 1.00 32.11 N ATOM 69 CA SER A 6 11.816 9.722 -10.384 1.00 44.14 C ATOM 70 C SER A 6 11.538 9.867 -11.878 1.00 21.35 C ATOM 71 O SER A 6 12.460 9.924 -12.690 1.00 5.34 O ATOM 72 CB SER A 6 13.283 10.044 -10.094 1.00 5.30 C ATOM 73 OG SER A 6 13.645 11.304 -10.633 1.00 65.33 O ATOM 0 H SER A 6 12.274 7.722 -9.953 1.00 32.11 H new ATOM 0 HA SER A 6 11.183 10.426 -9.844 1.00 44.14 H new ATOM 0 HB2 SER A 6 13.453 10.043 -9.017 1.00 5.30 H new ATOM 0 HB3 SER A 6 13.920 9.267 -10.518 1.00 5.30 H new ATOM 0 HG SER A 6 14.450 11.633 -10.182 1.00 65.33 H new ATOM 79 N GLY A 7 10.258 9.925 -12.232 1.00 32.32 N ATOM 80 CA GLY A 7 9.879 10.062 -13.626 1.00 64.21 C ATOM 81 C GLY A 7 8.380 9.971 -13.832 1.00 24.33 C ATOM 82 O GLY A 7 7.684 10.985 -13.827 1.00 15.42 O ATOM 0 H GLY A 7 9.477 9.880 -11.578 1.00 32.32 H new ATOM 0 HA2 GLY A 7 10.237 11.020 -14.004 1.00 64.21 H new ATOM 0 HA3 GLY A 7 10.371 9.285 -14.211 1.00 64.21 H new ATOM 86 N SER A 8 7.883 8.752 -14.015 1.00 33.14 N ATOM 87 CA SER A 8 6.457 8.533 -14.229 1.00 20.54 C ATOM 88 C SER A 8 5.933 7.433 -13.310 1.00 73.12 C ATOM 89 O SER A 8 6.702 6.765 -12.618 1.00 42.14 O ATOM 90 CB SER A 8 6.190 8.163 -15.689 1.00 52.41 C ATOM 91 OG SER A 8 6.757 9.119 -16.569 1.00 30.04 O ATOM 0 H SER A 8 8.446 7.901 -14.019 1.00 33.14 H new ATOM 0 HA SER A 8 5.933 9.459 -13.995 1.00 20.54 H new ATOM 0 HB2 SER A 8 6.606 7.178 -15.900 1.00 52.41 H new ATOM 0 HB3 SER A 8 5.116 8.098 -15.861 1.00 52.41 H new ATOM 0 HG SER A 8 6.574 8.859 -17.496 1.00 30.04 H new ATOM 97 N THR A 9 4.616 7.250 -13.309 1.00 31.44 N ATOM 98 CA THR A 9 3.987 6.233 -12.475 1.00 73.35 C ATOM 99 C THR A 9 4.160 4.844 -13.079 1.00 35.53 C ATOM 100 O THR A 9 4.282 3.854 -12.357 1.00 51.13 O ATOM 101 CB THR A 9 2.484 6.514 -12.284 1.00 63.23 C ATOM 102 OG1 THR A 9 2.269 7.916 -12.090 1.00 40.15 O ATOM 103 CG2 THR A 9 1.937 5.742 -11.093 1.00 52.12 C ATOM 0 H THR A 9 3.965 7.793 -13.876 1.00 31.44 H new ATOM 0 HA THR A 9 4.482 6.269 -11.504 1.00 73.35 H new ATOM 0 HB THR A 9 1.958 6.187 -13.181 1.00 63.23 H new ATOM 0 HG1 THR A 9 1.311 8.087 -11.971 1.00 40.15 H new ATOM 0 HG21 THR A 9 0.874 5.956 -10.978 1.00 52.12 H new ATOM 0 HG22 THR A 9 2.076 4.673 -11.257 1.00 52.12 H new ATOM 0 HG23 THR A 9 2.468 6.043 -10.190 1.00 52.12 H new ATOM 111 N ALA A 10 4.169 4.777 -14.406 1.00 63.10 N ATOM 112 CA ALA A 10 4.330 3.509 -15.106 1.00 61.51 C ATOM 113 C ALA A 10 5.644 2.835 -14.726 1.00 62.43 C ATOM 114 O ALA A 10 5.713 1.612 -14.602 1.00 22.23 O ATOM 115 CB ALA A 10 4.260 3.724 -16.611 1.00 25.33 C ATOM 0 H ALA A 10 4.067 5.587 -15.018 1.00 63.10 H new ATOM 0 HA ALA A 10 3.515 2.851 -14.806 1.00 61.51 H new ATOM 0 HB1 ALA A 10 4.382 2.768 -17.121 1.00 25.33 H new ATOM 0 HB2 ALA A 10 3.293 4.154 -16.872 1.00 25.33 H new ATOM 0 HB3 ALA A 10 5.055 4.403 -16.919 1.00 25.33 H new ATOM 121 N VAL A 11 6.686 3.640 -14.544 1.00 70.02 N ATOM 122 CA VAL A 11 7.999 3.121 -14.178 1.00 55.22 C ATOM 123 C VAL A 11 8.097 2.886 -12.675 1.00 72.32 C ATOM 124 O VAL A 11 8.835 2.012 -12.220 1.00 53.25 O ATOM 125 CB VAL A 11 9.122 4.082 -14.611 1.00 22.23 C ATOM 126 CG1 VAL A 11 8.904 5.463 -14.013 1.00 12.14 C ATOM 127 CG2 VAL A 11 10.481 3.527 -14.210 1.00 34.23 C ATOM 0 H VAL A 11 6.647 4.654 -14.644 1.00 70.02 H new ATOM 0 HA VAL A 11 8.122 2.172 -14.700 1.00 55.22 H new ATOM 0 HB VAL A 11 9.098 4.175 -15.697 1.00 22.23 H new ATOM 0 HG11 VAL A 11 9.707 6.128 -14.330 1.00 12.14 H new ATOM 0 HG12 VAL A 11 7.948 5.860 -14.354 1.00 12.14 H new ATOM 0 HG13 VAL A 11 8.900 5.392 -12.925 1.00 12.14 H new ATOM 0 HG21 VAL A 11 11.263 4.218 -14.523 1.00 34.23 H new ATOM 0 HG22 VAL A 11 10.518 3.403 -13.128 1.00 34.23 H new ATOM 0 HG23 VAL A 11 10.636 2.561 -14.691 1.00 34.23 H new ATOM 137 N ALA A 12 7.347 3.671 -11.908 1.00 61.25 N ATOM 138 CA ALA A 12 7.348 3.546 -10.456 1.00 55.12 C ATOM 139 C ALA A 12 6.830 2.179 -10.022 1.00 62.24 C ATOM 140 O ALA A 12 7.440 1.510 -9.189 1.00 13.10 O ATOM 141 CB ALA A 12 6.510 4.652 -9.831 1.00 51.03 C ATOM 0 H ALA A 12 6.731 4.400 -12.268 1.00 61.25 H new ATOM 0 HA ALA A 12 8.377 3.643 -10.108 1.00 55.12 H new ATOM 0 HB1 ALA A 12 6.519 4.547 -8.746 1.00 51.03 H new ATOM 0 HB2 ALA A 12 6.925 5.622 -10.105 1.00 51.03 H new ATOM 0 HB3 ALA A 12 5.485 4.581 -10.194 1.00 51.03 H new ATOM 146 N ASN A 13 5.702 1.770 -10.593 1.00 73.12 N ATOM 147 CA ASN A 13 5.102 0.482 -10.264 1.00 13.01 C ATOM 148 C ASN A 13 5.827 -0.655 -10.978 1.00 2.53 C ATOM 149 O ASN A 13 5.841 -1.790 -10.503 1.00 64.44 O ATOM 150 CB ASN A 13 3.620 0.474 -10.644 1.00 13.30 C ATOM 151 CG ASN A 13 3.403 0.208 -12.121 1.00 40.11 C ATOM 152 OD1 ASN A 13 3.133 -0.923 -12.526 1.00 42.44 O ATOM 153 ND2 ASN A 13 3.521 1.252 -12.934 1.00 32.23 N ATOM 0 H ASN A 13 5.185 2.312 -11.286 1.00 73.12 H new ATOM 0 HA ASN A 13 5.196 0.330 -9.189 1.00 13.01 H new ATOM 0 HB2 ASN A 13 3.102 -0.287 -10.061 1.00 13.30 H new ATOM 0 HB3 ASN A 13 3.175 1.434 -10.381 1.00 13.30 H new ATOM 0 HD21 ASN A 13 3.386 1.134 -13.938 1.00 32.23 H new ATOM 0 HD22 ASN A 13 3.746 2.171 -12.554 1.00 32.23 H new ATOM 160 N SER A 14 6.429 -0.340 -12.120 1.00 41.23 N ATOM 161 CA SER A 14 7.154 -1.335 -12.902 1.00 2.23 C ATOM 162 C SER A 14 8.169 -2.073 -12.034 1.00 3.30 C ATOM 163 O SER A 14 8.471 -3.243 -12.270 1.00 41.13 O ATOM 164 CB SER A 14 7.864 -0.669 -14.082 1.00 52.12 C ATOM 165 OG SER A 14 7.057 -0.702 -15.247 1.00 22.51 O ATOM 0 H SER A 14 6.429 0.596 -12.525 1.00 41.23 H new ATOM 0 HA SER A 14 6.433 -2.058 -13.283 1.00 2.23 H new ATOM 0 HB2 SER A 14 8.103 0.364 -13.831 1.00 52.12 H new ATOM 0 HB3 SER A 14 8.809 -1.177 -14.276 1.00 52.12 H new ATOM 0 HG SER A 14 6.463 0.078 -15.256 1.00 22.51 H new ATOM 171 N HIS A 15 8.693 -1.380 -11.028 1.00 2.50 N ATOM 172 CA HIS A 15 9.674 -1.968 -10.123 1.00 65.04 C ATOM 173 C HIS A 15 9.024 -2.369 -8.803 1.00 2.23 C ATOM 174 O HIS A 15 9.030 -3.540 -8.428 1.00 33.44 O ATOM 175 CB HIS A 15 10.816 -0.984 -9.865 1.00 70.13 C ATOM 176 CG HIS A 15 12.121 -1.410 -10.464 1.00 60.40 C ATOM 177 ND1 HIS A 15 12.409 -1.286 -11.807 1.00 4.23 N ATOM 178 CD2 HIS A 15 13.219 -1.961 -9.894 1.00 54.14 C ATOM 179 CE1 HIS A 15 13.627 -1.743 -12.037 1.00 42.13 C ATOM 180 NE2 HIS A 15 14.140 -2.158 -10.893 1.00 62.12 N ATOM 0 H HIS A 15 8.455 -0.411 -10.819 1.00 2.50 H new ATOM 0 HA HIS A 15 10.077 -2.864 -10.596 1.00 65.04 H new ATOM 0 HB2 HIS A 15 10.542 -0.009 -10.268 1.00 70.13 H new ATOM 0 HB3 HIS A 15 10.942 -0.861 -8.789 1.00 70.13 H new ATOM 0 HD2 HIS A 15 13.346 -2.201 -8.849 1.00 54.14 H new ATOM 0 HE1 HIS A 15 14.120 -1.772 -12.998 1.00 42.13 H new ATOM 0 HE2 HIS A 15 15.070 -2.560 -10.771 1.00 62.12 H new ATOM 188 N ASN A 16 8.465 -1.387 -8.102 1.00 24.41 N ATOM 189 CA ASN A 16 7.812 -1.638 -6.822 1.00 43.12 C ATOM 190 C ASN A 16 8.732 -2.414 -5.885 1.00 4.35 C ATOM 191 O ASN A 16 9.921 -2.578 -6.160 1.00 15.43 O ATOM 192 CB ASN A 16 6.510 -2.413 -7.034 1.00 1.03 C ATOM 193 CG ASN A 16 5.414 -1.973 -6.082 1.00 42.45 C ATOM 194 OD1 ASN A 16 5.272 -2.517 -4.987 1.00 51.53 O ATOM 195 ND2 ASN A 16 4.633 -0.983 -6.498 1.00 51.51 N ATOM 0 H ASN A 16 8.451 -0.411 -8.399 1.00 24.41 H new ATOM 0 HA ASN A 16 7.584 -0.676 -6.364 1.00 43.12 H new ATOM 0 HB2 ASN A 16 6.172 -2.276 -8.061 1.00 1.03 H new ATOM 0 HB3 ASN A 16 6.698 -3.478 -6.900 1.00 1.03 H new ATOM 0 HD21 ASN A 16 3.878 -0.644 -5.902 1.00 51.51 H new ATOM 0 HD22 ASN A 16 4.788 -0.562 -7.414 1.00 51.51 H new ATOM 201 N ALA A 17 8.174 -2.889 -4.776 1.00 70.43 N ATOM 202 CA ALA A 17 8.943 -3.650 -3.799 1.00 70.13 C ATOM 203 C ALA A 17 8.025 -4.344 -2.798 1.00 44.22 C ATOM 204 O ALA A 17 8.100 -5.557 -2.610 1.00 70.33 O ATOM 205 CB ALA A 17 9.925 -2.740 -3.076 1.00 34.11 C ATOM 0 H ALA A 17 7.192 -2.760 -4.532 1.00 70.43 H new ATOM 0 HA ALA A 17 9.502 -4.419 -4.332 1.00 70.13 H new ATOM 0 HB1 ALA A 17 10.493 -3.321 -2.349 1.00 34.11 H new ATOM 0 HB2 ALA A 17 10.609 -2.295 -3.799 1.00 34.11 H new ATOM 0 HB3 ALA A 17 9.378 -1.950 -2.561 1.00 34.11 H new ATOM 211 N GLY A 18 7.160 -3.564 -2.157 1.00 32.43 N ATOM 212 CA GLY A 18 6.241 -4.122 -1.182 1.00 12.12 C ATOM 213 C GLY A 18 5.813 -3.106 -0.141 1.00 71.12 C ATOM 214 O GLY A 18 6.384 -2.021 -0.031 1.00 14.23 O ATOM 0 H GLY A 18 7.079 -2.557 -2.295 1.00 32.43 H new ATOM 0 HA2 GLY A 18 5.359 -4.505 -1.696 1.00 12.12 H new ATOM 0 HA3 GLY A 18 6.713 -4.970 -0.685 1.00 12.12 H new ATOM 218 N PRO A 19 4.783 -3.456 0.644 1.00 4.44 N ATOM 219 CA PRO A 19 4.256 -2.579 1.694 1.00 32.23 C ATOM 220 C PRO A 19 5.223 -2.427 2.863 1.00 23.31 C ATOM 221 O PRO A 19 5.238 -1.399 3.539 1.00 64.01 O ATOM 222 CB PRO A 19 2.980 -3.295 2.146 1.00 41.23 C ATOM 223 CG PRO A 19 3.212 -4.728 1.813 1.00 20.32 C ATOM 224 CD PRO A 19 4.056 -4.733 0.568 1.00 33.55 C ATOM 0 HA PRO A 19 4.088 -1.565 1.331 1.00 32.23 H new ATOM 0 HB2 PRO A 19 2.807 -3.160 3.214 1.00 41.23 H new ATOM 0 HB3 PRO A 19 2.103 -2.905 1.629 1.00 41.23 H new ATOM 0 HG2 PRO A 19 3.719 -5.241 2.630 1.00 20.32 H new ATOM 0 HG3 PRO A 19 2.268 -5.248 1.647 1.00 20.32 H new ATOM 0 HD2 PRO A 19 4.738 -5.583 0.548 1.00 33.55 H new ATOM 0 HD3 PRO A 19 3.444 -4.794 -0.332 1.00 33.55 H new ATOM 232 N ALA A 20 6.030 -3.458 3.095 1.00 11.33 N ATOM 233 CA ALA A 20 7.002 -3.437 4.181 1.00 63.10 C ATOM 234 C ALA A 20 8.406 -3.156 3.656 1.00 51.14 C ATOM 235 O ALA A 20 9.399 -3.517 4.287 1.00 45.11 O ATOM 236 CB ALA A 20 6.975 -4.756 4.939 1.00 12.12 C ATOM 0 H ALA A 20 6.029 -4.317 2.546 1.00 11.33 H new ATOM 0 HA ALA A 20 6.729 -2.632 4.864 1.00 63.10 H new ATOM 0 HB1 ALA A 20 7.706 -4.726 5.747 1.00 12.12 H new ATOM 0 HB2 ALA A 20 5.980 -4.916 5.355 1.00 12.12 H new ATOM 0 HB3 ALA A 20 7.219 -5.572 4.259 1.00 12.12 H new ATOM 242 N TYR A 21 8.480 -2.511 2.497 1.00 45.40 N ATOM 243 CA TYR A 21 9.763 -2.184 1.885 1.00 0.12 C ATOM 244 C TYR A 21 9.760 -0.758 1.342 1.00 61.31 C ATOM 245 O TYR A 21 8.756 -0.286 0.808 1.00 33.43 O ATOM 246 CB TYR A 21 10.081 -3.170 0.760 1.00 52.23 C ATOM 247 CG TYR A 21 10.323 -4.582 1.242 1.00 33.22 C ATOM 248 CD1 TYR A 21 11.598 -5.008 1.595 1.00 15.32 C ATOM 249 CD2 TYR A 21 9.277 -5.491 1.344 1.00 21.33 C ATOM 250 CE1 TYR A 21 11.824 -6.297 2.036 1.00 74.41 C ATOM 251 CE2 TYR A 21 9.494 -6.782 1.785 1.00 34.45 C ATOM 252 CZ TYR A 21 10.768 -7.181 2.130 1.00 44.31 C ATOM 253 OH TYR A 21 10.988 -8.466 2.568 1.00 24.44 O ATOM 0 H TYR A 21 7.667 -2.204 1.962 1.00 45.40 H new ATOM 0 HA TYR A 21 10.533 -2.259 2.653 1.00 0.12 H new ATOM 0 HB2 TYR A 21 9.255 -3.175 0.048 1.00 52.23 H new ATOM 0 HB3 TYR A 21 10.963 -2.822 0.222 1.00 52.23 H new ATOM 0 HD1 TYR A 21 12.426 -4.319 1.523 1.00 15.32 H new ATOM 0 HD2 TYR A 21 8.278 -5.183 1.074 1.00 21.33 H new ATOM 0 HE1 TYR A 21 12.821 -6.612 2.306 1.00 74.41 H new ATOM 0 HE2 TYR A 21 8.670 -7.476 1.859 1.00 34.45 H new ATOM 0 HH TYR A 21 10.141 -8.958 2.577 1.00 24.44 H new ATOM 263 N CYS A 22 10.892 -0.077 1.481 1.00 4.12 N ATOM 264 CA CYS A 22 11.023 1.295 1.005 1.00 24.13 C ATOM 265 C CYS A 22 12.078 1.391 -0.093 1.00 42.12 C ATOM 266 O CYS A 22 13.250 1.085 0.128 1.00 41.42 O ATOM 267 CB CYS A 22 11.390 2.226 2.163 1.00 63.41 C ATOM 268 SG CYS A 22 10.120 2.331 3.464 1.00 74.40 S ATOM 0 H CYS A 22 11.733 -0.453 1.920 1.00 4.12 H new ATOM 0 HA CYS A 22 10.063 1.603 0.590 1.00 24.13 H new ATOM 0 HB2 CYS A 22 12.324 1.883 2.609 1.00 63.41 H new ATOM 0 HB3 CYS A 22 11.573 3.225 1.768 1.00 63.41 H new ATOM 273 N VAL A 23 11.653 1.819 -1.278 1.00 64.41 N ATOM 274 CA VAL A 23 12.561 1.957 -2.411 1.00 74.21 C ATOM 275 C VAL A 23 12.430 3.333 -3.055 1.00 20.51 C ATOM 276 O VAL A 23 11.369 3.694 -3.562 1.00 11.35 O ATOM 277 CB VAL A 23 12.297 0.876 -3.477 1.00 14.35 C ATOM 278 CG1 VAL A 23 13.273 1.017 -4.634 1.00 5.51 C ATOM 279 CG2 VAL A 23 12.384 -0.512 -2.860 1.00 43.33 C ATOM 0 H VAL A 23 10.686 2.076 -1.478 1.00 64.41 H new ATOM 0 HA VAL A 23 13.572 1.835 -2.023 1.00 74.21 H new ATOM 0 HB VAL A 23 11.288 1.013 -3.867 1.00 14.35 H new ATOM 0 HG11 VAL A 23 13.071 0.245 -5.377 1.00 5.51 H new ATOM 0 HG12 VAL A 23 13.156 2.000 -5.091 1.00 5.51 H new ATOM 0 HG13 VAL A 23 14.293 0.908 -4.265 1.00 5.51 H new ATOM 0 HG21 VAL A 23 12.195 -1.263 -3.627 1.00 43.33 H new ATOM 0 HG22 VAL A 23 13.379 -0.663 -2.442 1.00 43.33 H new ATOM 0 HG23 VAL A 23 11.640 -0.606 -2.069 1.00 43.33 H new ATOM 289 N GLY A 24 13.518 4.097 -3.032 1.00 20.42 N ATOM 290 CA GLY A 24 13.504 5.425 -3.617 1.00 24.42 C ATOM 291 C GLY A 24 14.353 5.515 -4.870 1.00 32.13 C ATOM 292 O GLY A 24 15.581 5.546 -4.795 1.00 4.40 O ATOM 0 H GLY A 24 14.408 3.820 -2.619 1.00 20.42 H new ATOM 0 HA2 GLY A 24 12.477 5.702 -3.857 1.00 24.42 H new ATOM 0 HA3 GLY A 24 13.866 6.146 -2.884 1.00 24.42 H new ATOM 296 N TYR A 25 13.697 5.555 -6.024 1.00 63.03 N ATOM 297 CA TYR A 25 14.400 5.638 -7.299 1.00 74.24 C ATOM 298 C TYR A 25 15.015 7.020 -7.494 1.00 12.32 C ATOM 299 O TYR A 25 14.304 8.021 -7.596 1.00 21.32 O ATOM 300 CB TYR A 25 13.445 5.326 -8.453 1.00 34.42 C ATOM 301 CG TYR A 25 14.069 4.489 -9.547 1.00 3.52 C ATOM 302 CD1 TYR A 25 14.279 3.127 -9.373 1.00 30.14 C ATOM 303 CD2 TYR A 25 14.451 5.062 -10.754 1.00 33.21 C ATOM 304 CE1 TYR A 25 14.850 2.359 -10.369 1.00 20.00 C ATOM 305 CE2 TYR A 25 15.021 4.301 -11.756 1.00 40.43 C ATOM 306 CZ TYR A 25 15.219 2.951 -11.559 1.00 72.31 C ATOM 307 OH TYR A 25 15.788 2.190 -12.555 1.00 10.04 O ATOM 0 H TYR A 25 12.680 5.531 -6.103 1.00 63.03 H new ATOM 0 HA TYR A 25 15.203 4.901 -7.290 1.00 74.24 H new ATOM 0 HB2 TYR A 25 12.573 4.803 -8.060 1.00 34.42 H new ATOM 0 HB3 TYR A 25 13.089 6.263 -8.882 1.00 34.42 H new ATOM 0 HD1 TYR A 25 13.991 2.660 -8.443 1.00 30.14 H new ATOM 0 HD2 TYR A 25 14.300 6.120 -10.911 1.00 33.21 H new ATOM 0 HE1 TYR A 25 15.007 1.301 -10.217 1.00 20.00 H new ATOM 0 HE2 TYR A 25 15.310 4.761 -12.689 1.00 40.43 H new ATOM 0 HH TYR A 25 15.988 2.759 -13.327 1.00 10.04 H new ATOM 317 N CYS A 26 16.342 7.068 -7.545 1.00 12.22 N ATOM 318 CA CYS A 26 17.056 8.326 -7.727 1.00 54.21 C ATOM 319 C CYS A 26 18.027 8.235 -8.901 1.00 12.54 C ATOM 320 O CYS A 26 18.967 7.442 -8.882 1.00 74.34 O ATOM 321 CB CYS A 26 17.814 8.696 -6.451 1.00 11.13 C ATOM 322 SG CYS A 26 16.746 8.933 -4.994 1.00 2.51 S ATOM 0 H CYS A 26 16.945 6.249 -7.463 1.00 12.22 H new ATOM 0 HA CYS A 26 16.323 9.103 -7.944 1.00 54.21 H new ATOM 0 HB2 CYS A 26 18.540 7.913 -6.232 1.00 11.13 H new ATOM 0 HB3 CYS A 26 18.377 9.612 -6.628 1.00 11.13 H new ATOM 327 N GLY A 27 17.792 9.055 -9.921 1.00 2.42 N ATOM 328 CA GLY A 27 18.654 9.052 -11.088 1.00 41.33 C ATOM 329 C GLY A 27 19.909 9.878 -10.885 1.00 20.22 C ATOM 330 O GLY A 27 20.562 9.781 -9.846 1.00 54.34 O ATOM 0 H GLY A 27 17.020 9.721 -9.960 1.00 2.42 H new ATOM 0 HA2 GLY A 27 18.933 8.026 -11.327 1.00 41.33 H new ATOM 0 HA3 GLY A 27 18.102 9.440 -11.944 1.00 41.33 H new ATOM 334 N ASN A 28 20.249 10.691 -11.880 1.00 34.21 N ATOM 335 CA ASN A 28 21.436 11.535 -11.806 1.00 34.10 C ATOM 336 C ASN A 28 21.060 12.972 -11.457 1.00 62.00 C ATOM 337 O ASN A 28 21.669 13.920 -11.950 1.00 5.32 O ATOM 338 CB ASN A 28 22.194 11.502 -13.135 1.00 14.24 C ATOM 339 CG ASN A 28 23.615 12.015 -13.002 1.00 54.33 C ATOM 340 OD1 ASN A 28 24.272 11.799 -11.984 1.00 51.50 O ATOM 341 ND2 ASN A 28 24.095 12.699 -14.034 1.00 61.14 N ATOM 0 H ASN A 28 19.719 10.783 -12.747 1.00 34.21 H new ATOM 0 HA ASN A 28 22.081 11.145 -11.018 1.00 34.10 H new ATOM 0 HB2 ASN A 28 22.213 10.480 -13.514 1.00 14.24 H new ATOM 0 HB3 ASN A 28 21.660 12.105 -13.870 1.00 14.24 H new ATOM 0 HD21 ASN A 28 25.045 13.070 -14.003 1.00 61.14 H new ATOM 0 HD22 ASN A 28 23.514 12.854 -14.858 1.00 61.14 H new ATOM 348 N ASN A 29 20.053 13.124 -10.603 1.00 41.01 N ATOM 349 CA ASN A 29 19.596 14.445 -10.188 1.00 2.33 C ATOM 350 C ASN A 29 20.418 14.959 -9.009 1.00 54.33 C ATOM 351 O ASN A 29 20.624 16.163 -8.861 1.00 63.02 O ATOM 352 CB ASN A 29 18.114 14.400 -9.810 1.00 23.34 C ATOM 353 CG ASN A 29 17.226 14.069 -10.993 1.00 74.20 C ATOM 354 OD1 ASN A 29 17.119 14.848 -11.940 1.00 61.35 O ATOM 355 ND2 ASN A 29 16.582 12.908 -10.943 1.00 40.31 N ATOM 0 H ASN A 29 19.538 12.349 -10.185 1.00 41.01 H new ATOM 0 HA ASN A 29 19.729 15.128 -11.027 1.00 2.33 H new ATOM 0 HB2 ASN A 29 17.964 13.657 -9.027 1.00 23.34 H new ATOM 0 HB3 ASN A 29 17.818 15.364 -9.395 1.00 23.34 H new ATOM 0 HD21 ASN A 29 15.969 12.631 -11.710 1.00 40.31 H new ATOM 0 HD22 ASN A 29 16.701 12.293 -10.138 1.00 40.31 H new ATOM 362 N GLY A 30 20.885 14.037 -8.173 1.00 75.00 N ATOM 363 CA GLY A 30 21.678 14.416 -7.019 1.00 24.12 C ATOM 364 C GLY A 30 21.487 13.472 -5.848 1.00 51.12 C ATOM 365 O GLY A 30 20.984 12.361 -6.013 1.00 62.53 O ATOM 0 H GLY A 30 20.728 13.034 -8.275 1.00 75.00 H new ATOM 0 HA2 GLY A 30 22.732 14.436 -7.297 1.00 24.12 H new ATOM 0 HA3 GLY A 30 21.409 15.427 -6.714 1.00 24.12 H new ATOM 369 N VAL A 31 21.890 13.914 -4.661 1.00 41.53 N ATOM 370 CA VAL A 31 21.761 13.101 -3.458 1.00 51.11 C ATOM 371 C VAL A 31 20.468 13.420 -2.715 1.00 44.33 C ATOM 372 O VAL A 31 19.840 12.537 -2.132 1.00 23.40 O ATOM 373 CB VAL A 31 22.953 13.314 -2.506 1.00 70.33 C ATOM 374 CG1 VAL A 31 22.866 12.364 -1.321 1.00 62.03 C ATOM 375 CG2 VAL A 31 24.267 13.132 -3.250 1.00 43.14 C ATOM 0 H VAL A 31 22.309 14.831 -4.507 1.00 41.53 H new ATOM 0 HA VAL A 31 21.744 12.060 -3.780 1.00 51.11 H new ATOM 0 HB VAL A 31 22.915 14.335 -2.126 1.00 70.33 H new ATOM 0 HG11 VAL A 31 23.716 12.529 -0.659 1.00 62.03 H new ATOM 0 HG12 VAL A 31 21.941 12.547 -0.775 1.00 62.03 H new ATOM 0 HG13 VAL A 31 22.879 11.334 -1.678 1.00 62.03 H new ATOM 0 HG21 VAL A 31 25.099 13.286 -2.563 1.00 43.14 H new ATOM 0 HG22 VAL A 31 24.317 12.123 -3.659 1.00 43.14 H new ATOM 0 HG23 VAL A 31 24.329 13.856 -4.062 1.00 43.14 H new ATOM 385 N VAL A 32 20.075 14.690 -2.741 1.00 64.11 N ATOM 386 CA VAL A 32 18.856 15.127 -2.071 1.00 61.55 C ATOM 387 C VAL A 32 17.651 14.322 -2.545 1.00 31.55 C ATOM 388 O VAL A 32 16.894 13.782 -1.737 1.00 13.44 O ATOM 389 CB VAL A 32 18.587 16.623 -2.315 1.00 3.51 C ATOM 390 CG1 VAL A 32 17.299 17.053 -1.630 1.00 1.23 C ATOM 391 CG2 VAL A 32 19.762 17.461 -1.833 1.00 24.44 C ATOM 0 H VAL A 32 20.583 15.434 -3.219 1.00 64.11 H new ATOM 0 HA VAL A 32 19.004 14.961 -1.004 1.00 61.55 H new ATOM 0 HB VAL A 32 18.471 16.783 -3.387 1.00 3.51 H new ATOM 0 HG11 VAL A 32 17.126 18.113 -1.814 1.00 1.23 H new ATOM 0 HG12 VAL A 32 16.465 16.475 -2.028 1.00 1.23 H new ATOM 0 HG13 VAL A 32 17.382 16.880 -0.557 1.00 1.23 H new ATOM 0 HG21 VAL A 32 19.555 18.516 -2.013 1.00 24.44 H new ATOM 0 HG22 VAL A 32 19.912 17.298 -0.766 1.00 24.44 H new ATOM 0 HG23 VAL A 32 20.662 17.170 -2.374 1.00 24.44 H new ATOM 401 N THR A 33 17.478 14.243 -3.860 1.00 51.24 N ATOM 402 CA THR A 33 16.364 13.505 -4.442 1.00 64.52 C ATOM 403 C THR A 33 16.369 12.051 -3.982 1.00 55.23 C ATOM 404 O THR A 33 15.332 11.508 -3.601 1.00 14.11 O ATOM 405 CB THR A 33 16.407 13.544 -5.981 1.00 41.25 C ATOM 406 OG1 THR A 33 17.270 14.600 -6.421 1.00 35.44 O ATOM 407 CG2 THR A 33 15.014 13.749 -6.556 1.00 74.34 C ATOM 0 H THR A 33 18.096 14.681 -4.543 1.00 51.24 H new ATOM 0 HA THR A 33 15.450 13.990 -4.099 1.00 64.52 H new ATOM 0 HB THR A 33 16.793 12.588 -6.336 1.00 41.25 H new ATOM 0 HG1 THR A 33 17.059 14.830 -7.350 1.00 35.44 H new ATOM 0 HG21 THR A 33 15.070 13.773 -7.644 1.00 74.34 H new ATOM 0 HG22 THR A 33 14.367 12.929 -6.244 1.00 74.34 H new ATOM 0 HG23 THR A 33 14.605 14.692 -6.193 1.00 74.34 H new ATOM 415 N ARG A 34 17.541 11.427 -4.020 1.00 61.33 N ATOM 416 CA ARG A 34 17.679 10.035 -3.607 1.00 44.35 C ATOM 417 C ARG A 34 17.085 9.818 -2.219 1.00 52.51 C ATOM 418 O ARG A 34 16.598 8.733 -1.904 1.00 45.30 O ATOM 419 CB ARG A 34 19.153 9.623 -3.613 1.00 53.51 C ATOM 420 CG ARG A 34 19.407 8.262 -2.987 1.00 72.11 C ATOM 421 CD ARG A 34 19.967 8.392 -1.579 1.00 63.25 C ATOM 422 NE ARG A 34 21.391 8.069 -1.525 1.00 53.52 N ATOM 423 CZ ARG A 34 22.112 8.113 -0.411 1.00 21.13 C ATOM 424 NH1 ARG A 34 23.402 7.805 -0.442 1.00 5.33 N ATOM 425 NH2 ARG A 34 21.546 8.463 0.736 1.00 20.21 N ATOM 0 H ARG A 34 18.409 11.863 -4.332 1.00 61.33 H new ATOM 0 HA ARG A 34 17.132 9.415 -4.318 1.00 44.35 H new ATOM 0 HB2 ARG A 34 19.515 9.614 -4.641 1.00 53.51 H new ATOM 0 HB3 ARG A 34 19.734 10.374 -3.077 1.00 53.51 H new ATOM 0 HG2 ARG A 34 18.477 7.694 -2.959 1.00 72.11 H new ATOM 0 HG3 ARG A 34 20.105 7.700 -3.607 1.00 72.11 H new ATOM 0 HD2 ARG A 34 19.812 9.409 -1.220 1.00 63.25 H new ATOM 0 HD3 ARG A 34 19.419 7.730 -0.908 1.00 63.25 H new ATOM 0 HE ARG A 34 21.856 7.795 -2.390 1.00 53.52 H new ATOM 0 HH11 ARG A 34 23.841 7.534 -1.322 1.00 5.33 H new ATOM 0 HH12 ARG A 34 23.955 7.839 0.414 1.00 5.33 H new ATOM 0 HH21 ARG A 34 20.554 8.699 0.764 1.00 20.21 H new ATOM 0 HH22 ARG A 34 22.102 8.496 1.590 1.00 20.21 H new ATOM 438 N ASN A 35 17.128 10.859 -1.393 1.00 63.12 N ATOM 439 CA ASN A 35 16.595 10.782 -0.038 1.00 30.10 C ATOM 440 C ASN A 35 15.085 10.997 -0.035 1.00 14.43 C ATOM 441 O ASN A 35 14.340 10.234 0.579 1.00 12.13 O ATOM 442 CB ASN A 35 17.272 11.821 0.858 1.00 34.15 C ATOM 443 CG ASN A 35 18.733 11.504 1.109 1.00 4.20 C ATOM 444 OD1 ASN A 35 19.064 10.484 1.713 1.00 22.04 O ATOM 445 ND2 ASN A 35 19.616 12.380 0.644 1.00 4.43 N ATOM 0 H ASN A 35 17.526 11.765 -1.639 1.00 63.12 H new ATOM 0 HA ASN A 35 16.803 9.786 0.352 1.00 30.10 H new ATOM 0 HB2 ASN A 35 17.191 12.804 0.395 1.00 34.15 H new ATOM 0 HB3 ASN A 35 16.745 11.873 1.811 1.00 34.15 H new ATOM 0 HD21 ASN A 35 20.614 12.220 0.782 1.00 4.43 H new ATOM 0 HD22 ASN A 35 19.296 13.212 0.149 1.00 4.43 H new ATOM 452 N ALA A 36 14.640 12.042 -0.726 1.00 0.15 N ATOM 453 CA ALA A 36 13.219 12.357 -0.805 1.00 30.33 C ATOM 454 C ALA A 36 12.415 11.150 -1.277 1.00 41.24 C ATOM 455 O ALA A 36 11.398 10.799 -0.682 1.00 32.42 O ATOM 456 CB ALA A 36 12.992 13.541 -1.732 1.00 54.23 C ATOM 0 H ALA A 36 15.244 12.685 -1.239 1.00 0.15 H new ATOM 0 HA ALA A 36 12.874 12.622 0.195 1.00 30.33 H new ATOM 0 HB1 ALA A 36 11.926 13.765 -1.782 1.00 54.23 H new ATOM 0 HB2 ALA A 36 13.528 14.410 -1.350 1.00 54.23 H new ATOM 0 HB3 ALA A 36 13.358 13.298 -2.729 1.00 54.23 H new ATOM 462 N ASN A 37 12.878 10.521 -2.352 1.00 63.43 N ATOM 463 CA ASN A 37 12.201 9.354 -2.906 1.00 31.42 C ATOM 464 C ASN A 37 11.988 8.289 -1.834 1.00 25.20 C ATOM 465 O ASN A 37 10.859 7.882 -1.564 1.00 51.01 O ATOM 466 CB ASN A 37 13.010 8.771 -4.066 1.00 61.12 C ATOM 467 CG ASN A 37 12.924 9.624 -5.317 1.00 2.21 C ATOM 468 OD1 ASN A 37 12.116 9.188 -6.276 1.00 62.12 O flip ATOM 469 ND2 ASN A 37 13.577 10.663 -5.419 1.00 14.42 N flip ATOM 0 H ASN A 37 13.719 10.800 -2.857 1.00 63.43 H new ATOM 0 HA ASN A 37 11.226 9.672 -3.276 1.00 31.42 H new ATOM 0 HB2 ASN A 37 14.053 8.675 -3.766 1.00 61.12 H new ATOM 0 HB3 ASN A 37 12.649 7.767 -4.289 1.00 61.12 H new ATOM 0 HD21 ASN A 37 14.186 10.960 -4.656 1.00 14.42 H new ATOM 0 HD22 ASN A 37 13.509 11.227 -6.266 1.00 14.42 H new ATOM 476 N ALA A 38 13.083 7.842 -1.226 1.00 52.32 N ATOM 477 CA ALA A 38 13.017 6.827 -0.182 1.00 55.22 C ATOM 478 C ALA A 38 12.103 7.269 0.956 1.00 73.02 C ATOM 479 O ALA A 38 11.543 6.440 1.672 1.00 11.21 O ATOM 480 CB ALA A 38 14.410 6.521 0.346 1.00 43.42 C ATOM 0 H ALA A 38 14.026 8.167 -1.439 1.00 52.32 H new ATOM 0 HA ALA A 38 12.599 5.920 -0.618 1.00 55.22 H new ATOM 0 HB1 ALA A 38 14.345 5.761 1.125 1.00 43.42 H new ATOM 0 HB2 ALA A 38 15.035 6.154 -0.468 1.00 43.42 H new ATOM 0 HB3 ALA A 38 14.850 7.428 0.760 1.00 43.42 H new ATOM 486 N ASN A 39 11.957 8.580 1.117 1.00 42.23 N ATOM 487 CA ASN A 39 11.112 9.132 2.169 1.00 31.03 C ATOM 488 C ASN A 39 9.637 8.889 1.866 1.00 74.13 C ATOM 489 O ASN A 39 8.827 8.704 2.774 1.00 12.03 O ATOM 490 CB ASN A 39 11.371 10.632 2.327 1.00 23.40 C ATOM 491 CG ASN A 39 11.709 11.013 3.755 1.00 22.24 C ATOM 492 OD1 ASN A 39 11.234 10.389 4.705 1.00 44.41 O ATOM 493 ND2 ASN A 39 12.533 12.042 3.914 1.00 65.13 N ATOM 0 H ASN A 39 12.413 9.280 0.532 1.00 42.23 H new ATOM 0 HA ASN A 39 11.361 8.627 3.102 1.00 31.03 H new ATOM 0 HB2 ASN A 39 12.190 10.927 1.671 1.00 23.40 H new ATOM 0 HB3 ASN A 39 10.489 11.186 2.005 1.00 23.40 H new ATOM 0 HD21 ASN A 39 12.796 12.344 4.852 1.00 65.13 H new ATOM 0 HD22 ASN A 39 12.903 12.530 3.098 1.00 65.13 H new ATOM 500 N VAL A 40 9.294 8.890 0.581 1.00 4.12 N ATOM 501 CA VAL A 40 7.917 8.668 0.157 1.00 44.13 C ATOM 502 C VAL A 40 7.556 7.188 0.217 1.00 54.33 C ATOM 503 O VAL A 40 6.400 6.830 0.440 1.00 14.10 O ATOM 504 CB VAL A 40 7.681 9.185 -1.275 1.00 11.43 C ATOM 505 CG1 VAL A 40 6.238 8.953 -1.695 1.00 72.22 C ATOM 506 CG2 VAL A 40 8.043 10.660 -1.375 1.00 31.45 C ATOM 0 H VAL A 40 9.951 9.042 -0.184 1.00 4.12 H new ATOM 0 HA VAL A 40 7.280 9.223 0.846 1.00 44.13 H new ATOM 0 HB VAL A 40 8.326 8.629 -1.955 1.00 11.43 H new ATOM 0 HG11 VAL A 40 6.090 9.324 -2.709 1.00 72.22 H new ATOM 0 HG12 VAL A 40 6.017 7.886 -1.663 1.00 72.22 H new ATOM 0 HG13 VAL A 40 5.571 9.482 -1.014 1.00 72.22 H new ATOM 0 HG21 VAL A 40 7.870 11.009 -2.393 1.00 31.45 H new ATOM 0 HG22 VAL A 40 7.425 11.234 -0.685 1.00 31.45 H new ATOM 0 HG23 VAL A 40 9.094 10.795 -1.119 1.00 31.45 H new ATOM 516 N ALA A 41 8.552 6.333 0.016 1.00 24.53 N ATOM 517 CA ALA A 41 8.340 4.891 0.050 1.00 31.12 C ATOM 518 C ALA A 41 8.402 4.360 1.478 1.00 10.24 C ATOM 519 O ALA A 41 7.501 3.652 1.929 1.00 50.23 O ATOM 520 CB ALA A 41 9.368 4.185 -0.822 1.00 53.32 C ATOM 0 H ALA A 41 9.514 6.613 -0.172 1.00 24.53 H new ATOM 0 HA ALA A 41 7.344 4.687 -0.343 1.00 31.12 H new ATOM 0 HB1 ALA A 41 9.197 3.109 -0.787 1.00 53.32 H new ATOM 0 HB2 ALA A 41 9.274 4.534 -1.850 1.00 53.32 H new ATOM 0 HB3 ALA A 41 10.370 4.406 -0.454 1.00 53.32 H new ATOM 526 N LYS A 42 9.471 4.706 2.187 1.00 4.12 N ATOM 527 CA LYS A 42 9.652 4.265 3.565 1.00 12.53 C ATOM 528 C LYS A 42 8.424 4.597 4.408 1.00 43.52 C ATOM 529 O LYS A 42 8.085 3.872 5.343 1.00 20.22 O ATOM 530 CB LYS A 42 10.894 4.921 4.174 1.00 55.23 C ATOM 531 CG LYS A 42 10.703 6.390 4.509 1.00 1.31 C ATOM 532 CD LYS A 42 11.985 7.012 5.037 1.00 11.42 C ATOM 533 CE LYS A 42 12.238 6.623 6.486 1.00 52.14 C ATOM 534 NZ LYS A 42 12.169 7.799 7.396 1.00 15.42 N ATOM 0 H LYS A 42 10.226 5.291 1.830 1.00 4.12 H new ATOM 0 HA LYS A 42 9.786 3.183 3.559 1.00 12.53 H new ATOM 0 HB2 LYS A 42 11.171 4.383 5.081 1.00 55.23 H new ATOM 0 HB3 LYS A 42 11.726 4.821 3.477 1.00 55.23 H new ATOM 0 HG2 LYS A 42 10.376 6.928 3.619 1.00 1.31 H new ATOM 0 HG3 LYS A 42 9.913 6.495 5.253 1.00 1.31 H new ATOM 0 HD2 LYS A 42 12.826 6.693 4.421 1.00 11.42 H new ATOM 0 HD3 LYS A 42 11.924 8.097 4.956 1.00 11.42 H new ATOM 0 HE2 LYS A 42 11.503 5.880 6.796 1.00 52.14 H new ATOM 0 HE3 LYS A 42 13.219 6.155 6.571 1.00 52.14 H new ATOM 0 HZ1 LYS A 42 12.347 7.492 8.374 1.00 15.42 H new ATOM 0 HZ2 LYS A 42 12.887 8.497 7.116 1.00 15.42 H new ATOM 0 HZ3 LYS A 42 11.225 8.230 7.335 1.00 15.42 H new ATOM 547 N THR A 43 7.760 5.698 4.070 1.00 40.43 N ATOM 548 CA THR A 43 6.570 6.126 4.795 1.00 42.14 C ATOM 549 C THR A 43 5.312 5.497 4.206 1.00 3.23 C ATOM 550 O THR A 43 4.338 5.253 4.918 1.00 64.24 O ATOM 551 CB THR A 43 6.421 7.659 4.775 1.00 3.11 C ATOM 552 OG1 THR A 43 7.678 8.277 5.073 1.00 0.23 O ATOM 553 CG2 THR A 43 5.375 8.114 5.782 1.00 62.14 C ATOM 0 H THR A 43 8.026 6.310 3.298 1.00 40.43 H new ATOM 0 HA THR A 43 6.691 5.794 5.826 1.00 42.14 H new ATOM 0 HB THR A 43 6.097 7.958 3.778 1.00 3.11 H new ATOM 0 HG1 THR A 43 7.995 8.769 4.287 1.00 0.23 H new ATOM 0 HG21 THR A 43 5.287 9.200 5.750 1.00 62.14 H new ATOM 0 HG22 THR A 43 4.413 7.665 5.535 1.00 62.14 H new ATOM 0 HG23 THR A 43 5.674 7.804 6.783 1.00 62.14 H new ATOM 561 N ALA A 44 5.340 5.237 2.903 1.00 23.14 N ATOM 562 CA ALA A 44 4.203 4.634 2.220 1.00 32.53 C ATOM 563 C ALA A 44 4.014 3.181 2.646 1.00 50.41 C ATOM 564 O ALA A 44 2.905 2.761 2.977 1.00 33.11 O ATOM 565 CB ALA A 44 4.384 4.724 0.712 1.00 12.33 C ATOM 0 H ALA A 44 6.138 5.435 2.299 1.00 23.14 H new ATOM 0 HA ALA A 44 3.307 5.188 2.501 1.00 32.53 H new ATOM 0 HB1 ALA A 44 3.527 4.270 0.215 1.00 12.33 H new ATOM 0 HB2 ALA A 44 4.462 5.770 0.417 1.00 12.33 H new ATOM 0 HB3 ALA A 44 5.293 4.197 0.423 1.00 12.33 H new TER 571 ALA A 44