USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 4 THR OG1 : rot 61:sc= 1.17 USER MOD Single : A 6 ASN :FLIP amide:sc= -0.242 F(o=-0.81,f=-0.24) USER MOD Single : A 10 TYR OH : rot 180:sc= -2.24! USER MOD Single : A 11 ASN : amide:sc= -1.07 K(o=-1.1,f=-2.5!) USER MOD Single : A 13 GLN : amide:sc= -0.285 X(o=-0.28,f=-0.047) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -2 K(o=-2,f=-8.8!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN :FLIP amide:sc= -5.39! C(o=-8.8!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 47.327 10.079 -1.843 1.00 0.00 N ATOM 19 CA CYS A 2 48.154 10.609 -2.921 1.00 0.00 C ATOM 20 C CYS A 2 47.859 9.904 -4.244 1.00 0.00 C ATOM 21 O CYS A 2 47.886 10.527 -5.304 1.00 0.00 O ATOM 22 CB CYS A 2 49.641 10.471 -2.576 1.00 0.00 C ATOM 23 SG CYS A 2 50.760 11.148 -3.848 1.00 0.00 S ATOM 0 HA CYS A 2 47.911 11.666 -3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 2 49.833 10.977 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 2 49.873 9.417 -2.426 1.00 0.00 H new ATOM 28 N ASP A 3 47.585 8.604 -4.177 1.00 0.00 N ATOM 29 CA ASP A 3 47.296 7.824 -5.381 1.00 0.00 C ATOM 30 C ASP A 3 46.417 6.619 -5.064 1.00 0.00 C ATOM 31 O ASP A 3 46.336 6.180 -3.917 1.00 0.00 O ATOM 32 CB ASP A 3 48.597 7.319 -6.024 1.00 0.00 C ATOM 33 CG ASP A 3 49.780 8.229 -5.759 1.00 0.00 C ATOM 34 OD1 ASP A 3 50.278 8.229 -4.616 1.00 0.00 O ATOM 35 OD2 ASP A 3 50.207 8.938 -6.694 1.00 0.00 O ATOM 0 H ASP A 3 47.557 8.070 -3.309 1.00 0.00 H new ATOM 0 HA ASP A 3 46.769 8.484 -6.070 1.00 0.00 H new ATOM 0 HB2 ASP A 3 48.820 6.322 -5.644 1.00 0.00 H new ATOM 0 HB3 ASP A 3 48.452 7.225 -7.100 1.00 0.00 H new ATOM 40 N THR A 4 45.810 6.054 -6.101 1.00 0.00 N ATOM 41 CA THR A 4 44.996 4.859 -5.946 1.00 0.00 C ATOM 42 C THR A 4 45.938 3.673 -6.005 1.00 0.00 C ATOM 43 O THR A 4 45.892 2.857 -6.925 1.00 0.00 O ATOM 44 CB THR A 4 43.937 4.766 -7.049 1.00 0.00 C ATOM 45 OG1 THR A 4 44.538 4.468 -8.297 1.00 0.00 O ATOM 46 CG2 THR A 4 43.134 6.038 -7.218 1.00 0.00 C ATOM 0 H THR A 4 45.867 6.405 -7.057 1.00 0.00 H new ATOM 0 HA THR A 4 44.459 4.882 -4.998 1.00 0.00 H new ATOM 0 HB THR A 4 43.262 3.970 -6.735 1.00 0.00 H new ATOM 0 HG1 THR A 4 44.990 3.600 -8.243 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.403 5.903 -8.015 1.00 0.00 H new ATOM 0 HG22 THR A 4 42.617 6.269 -6.286 1.00 0.00 H new ATOM 0 HG23 THR A 4 43.803 6.859 -7.475 1.00 0.00 H new ATOM 54 N ILE A 5 46.825 3.631 -5.021 1.00 0.00 N ATOM 55 CA ILE A 5 47.838 2.630 -4.910 1.00 0.00 C ATOM 56 C ILE A 5 48.204 2.554 -3.446 1.00 0.00 C ATOM 57 O ILE A 5 47.774 3.397 -2.657 1.00 0.00 O ATOM 58 CB ILE A 5 49.064 3.031 -5.773 1.00 0.00 C ATOM 59 CG1 ILE A 5 48.799 2.690 -7.249 1.00 0.00 C ATOM 60 CG2 ILE A 5 50.347 2.381 -5.281 1.00 0.00 C ATOM 61 CD1 ILE A 5 49.883 1.859 -7.907 1.00 0.00 C ATOM 0 H ILE A 5 46.848 4.317 -4.266 1.00 0.00 H new ATOM 0 HA ILE A 5 47.493 1.660 -5.268 1.00 0.00 H new ATOM 0 HB ILE A 5 49.204 4.108 -5.678 1.00 0.00 H new ATOM 0 HG12 ILE A 5 47.853 2.153 -7.320 1.00 0.00 H new ATOM 0 HG13 ILE A 5 48.681 3.618 -7.808 1.00 0.00 H new ATOM 0 HG21 ILE A 5 51.178 2.690 -5.915 1.00 0.00 H new ATOM 0 HG22 ILE A 5 50.540 2.689 -4.253 1.00 0.00 H new ATOM 0 HG23 ILE A 5 50.244 1.297 -5.321 1.00 0.00 H new ATOM 0 HD11 ILE A 5 49.614 1.666 -8.945 1.00 0.00 H new ATOM 0 HD12 ILE A 5 50.828 2.401 -7.872 1.00 0.00 H new ATOM 0 HD13 ILE A 5 49.988 0.912 -7.377 1.00 0.00 H new ATOM 73 N ASN A 6 48.961 1.565 -3.064 1.00 0.00 N ATOM 74 CA ASN A 6 49.318 1.441 -1.674 1.00 0.00 C ATOM 75 C ASN A 6 50.638 0.701 -1.473 1.00 0.00 C ATOM 76 O ASN A 6 51.145 0.042 -2.380 1.00 0.00 O ATOM 77 CB ASN A 6 48.152 0.786 -0.941 1.00 0.00 C ATOM 78 CG ASN A 6 48.379 -0.683 -0.632 1.00 0.00 C ATOM 79 OD1 ASN A 6 48.780 -1.441 -1.647 1.00 0.00 O flip ATOM 80 ND2 ASN A 6 48.197 -1.129 0.501 1.00 0.00 N flip ATOM 0 H ASN A 6 49.338 0.844 -3.679 1.00 0.00 H new ATOM 0 HA ASN A 6 49.494 2.431 -1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 6 47.972 1.322 -0.009 1.00 0.00 H new ATOM 0 HB3 ASN A 6 47.251 0.887 -1.545 1.00 0.00 H new ATOM 0 HD21 ASN A 6 47.889 -0.509 1.250 1.00 0.00 H new ATOM 0 HD22 ASN A 6 48.355 -2.119 0.691 1.00 0.00 H new ATOM 87 N CYS A 7 51.185 0.858 -0.269 1.00 0.00 N ATOM 88 CA CYS A 7 52.463 0.264 0.137 1.00 0.00 C ATOM 89 C CYS A 7 52.911 -0.903 -0.737 1.00 0.00 C ATOM 90 O CYS A 7 52.126 -1.790 -1.073 1.00 0.00 O ATOM 91 CB CYS A 7 52.384 -0.206 1.589 1.00 0.00 C ATOM 92 SG CYS A 7 51.591 0.980 2.725 1.00 0.00 S ATOM 0 H CYS A 7 50.746 1.411 0.467 1.00 0.00 H new ATOM 0 HA CYS A 7 53.206 1.052 0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 7 51.834 -1.147 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 7 53.393 -0.413 1.946 1.00 0.00 H new ATOM 97 N GLU A 8 54.199 -0.899 -1.068 1.00 0.00 N ATOM 98 CA GLU A 8 54.803 -1.957 -1.868 1.00 0.00 C ATOM 99 C GLU A 8 55.436 -2.987 -0.950 1.00 0.00 C ATOM 100 O GLU A 8 56.223 -2.634 -0.075 1.00 0.00 O ATOM 101 CB GLU A 8 55.880 -1.387 -2.792 1.00 0.00 C ATOM 102 CG GLU A 8 55.441 -0.147 -3.554 1.00 0.00 C ATOM 103 CD GLU A 8 56.462 0.294 -4.585 1.00 0.00 C ATOM 104 OE1 GLU A 8 56.734 -0.486 -5.522 1.00 0.00 O ATOM 105 OE2 GLU A 8 56.989 1.418 -4.455 1.00 0.00 O ATOM 0 H GLU A 8 54.850 -0.165 -0.790 1.00 0.00 H new ATOM 0 HA GLU A 8 54.024 -2.420 -2.474 1.00 0.00 H new ATOM 0 HB2 GLU A 8 56.763 -1.145 -2.200 1.00 0.00 H new ATOM 0 HB3 GLU A 8 56.176 -2.155 -3.506 1.00 0.00 H new ATOM 0 HG2 GLU A 8 54.491 -0.347 -4.050 1.00 0.00 H new ATOM 0 HG3 GLU A 8 55.267 0.666 -2.849 1.00 0.00 H new ATOM 112 N ARG A 9 55.105 -4.256 -1.141 1.00 0.00 N ATOM 113 CA ARG A 9 55.677 -5.299 -0.303 1.00 0.00 C ATOM 114 C ARG A 9 56.772 -6.054 -1.028 1.00 0.00 C ATOM 115 O ARG A 9 56.615 -6.489 -2.169 1.00 0.00 O ATOM 116 CB ARG A 9 54.619 -6.273 0.197 1.00 0.00 C ATOM 117 CG ARG A 9 53.469 -5.598 0.920 1.00 0.00 C ATOM 118 CD ARG A 9 52.325 -6.566 1.181 1.00 0.00 C ATOM 119 NE ARG A 9 51.719 -7.051 -0.059 1.00 0.00 N ATOM 120 CZ ARG A 9 52.129 -8.135 -0.715 1.00 0.00 C ATOM 121 NH1 ARG A 9 53.153 -8.851 -0.264 1.00 0.00 N ATOM 122 NH2 ARG A 9 51.514 -8.505 -1.830 1.00 0.00 N ATOM 0 H ARG A 9 54.455 -4.584 -1.855 1.00 0.00 H new ATOM 0 HA ARG A 9 56.112 -4.797 0.562 1.00 0.00 H new ATOM 0 HB2 ARG A 9 54.225 -6.836 -0.650 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.087 -6.993 0.868 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.823 -5.189 1.866 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.108 -4.759 0.326 1.00 0.00 H new ATOM 0 HD2 ARG A 9 52.693 -7.413 1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 9 51.565 -6.073 1.787 1.00 0.00 H new ATOM 0 HE ARG A 9 50.934 -6.527 -0.445 1.00 0.00 H new ATOM 0 HH11 ARG A 9 53.633 -8.572 0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 9 53.460 -9.680 -0.774 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.728 -7.960 -2.184 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.827 -9.335 -2.334 1.00 0.00 H new ATOM 136 N TYR A 10 57.887 -6.188 -0.339 1.00 0.00 N ATOM 137 CA TYR A 10 59.058 -6.874 -0.866 1.00 0.00 C ATOM 138 C TYR A 10 59.062 -8.346 -0.486 1.00 0.00 C ATOM 139 O TYR A 10 59.542 -9.200 -1.232 1.00 0.00 O ATOM 140 CB TYR A 10 60.325 -6.187 -0.352 1.00 0.00 C ATOM 141 CG TYR A 10 60.664 -6.527 1.070 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.717 -6.405 2.070 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.933 -6.958 1.412 1.00 0.00 C ATOM 144 CE1 TYR A 10 60.017 -6.702 3.373 1.00 0.00 C ATOM 145 CE2 TYR A 10 62.249 -7.259 2.718 1.00 0.00 C ATOM 146 CZ TYR A 10 61.288 -7.129 3.700 1.00 0.00 C ATOM 147 OH TYR A 10 61.599 -7.430 5.005 1.00 0.00 O ATOM 0 H TYR A 10 58.011 -5.824 0.606 1.00 0.00 H new ATOM 0 HA TYR A 10 59.028 -6.819 -1.954 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.163 -6.465 -0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.202 -5.107 -0.438 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.722 -6.069 1.819 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.686 -7.060 0.645 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.263 -6.603 4.140 1.00 0.00 H new ATOM 0 HE2 TYR A 10 63.243 -7.595 2.972 1.00 0.00 H new ATOM 0 HH TYR A 10 62.535 -7.716 5.061 1.00 0.00 H new ATOM 157 N ASN A 11 58.526 -8.618 0.680 1.00 0.00 N ATOM 158 CA ASN A 11 58.449 -9.976 1.206 1.00 0.00 C ATOM 159 C ASN A 11 57.319 -10.105 2.225 1.00 0.00 C ATOM 160 O ASN A 11 56.236 -10.597 1.908 1.00 0.00 O ATOM 161 CB ASN A 11 59.783 -10.374 1.847 1.00 0.00 C ATOM 162 CG ASN A 11 60.657 -11.181 0.908 1.00 0.00 C ATOM 163 OD1 ASN A 11 60.329 -11.363 -0.264 1.00 0.00 O ATOM 164 ND2 ASN A 11 61.779 -11.674 1.422 1.00 0.00 N ATOM 0 H ASN A 11 58.129 -7.910 1.297 1.00 0.00 H new ATOM 0 HA ASN A 11 58.239 -10.649 0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 11 60.318 -9.475 2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 11 59.591 -10.955 2.749 1.00 0.00 H new ATOM 0 HD21 ASN A 11 62.407 -12.228 0.839 1.00 0.00 H new ATOM 0 HD22 ASN A 11 62.012 -11.499 2.399 1.00 0.00 H new ATOM 171 N GLY A 12 57.584 -9.661 3.452 1.00 0.00 N ATOM 172 CA GLY A 12 56.587 -9.737 4.505 1.00 0.00 C ATOM 173 C GLY A 12 56.717 -8.609 5.513 1.00 0.00 C ATOM 174 O GLY A 12 56.324 -8.755 6.670 1.00 0.00 O ATOM 0 H GLY A 12 58.473 -9.249 3.735 1.00 0.00 H new ATOM 0 HA2 GLY A 12 55.592 -9.710 4.061 1.00 0.00 H new ATOM 0 HA3 GLY A 12 56.680 -10.693 5.021 1.00 0.00 H new ATOM 178 N GLN A 13 57.261 -7.480 5.070 1.00 0.00 N ATOM 179 CA GLN A 13 57.432 -6.315 5.937 1.00 0.00 C ATOM 180 C GLN A 13 57.020 -5.040 5.218 1.00 0.00 C ATOM 181 O GLN A 13 57.293 -3.940 5.694 1.00 0.00 O ATOM 182 CB GLN A 13 58.885 -6.186 6.399 1.00 0.00 C ATOM 183 CG GLN A 13 59.484 -7.497 6.879 1.00 0.00 C ATOM 184 CD GLN A 13 59.083 -7.833 8.301 1.00 0.00 C ATOM 185 OE1 GLN A 13 59.396 -7.097 9.237 1.00 0.00 O ATOM 186 NE2 GLN A 13 58.387 -8.950 8.473 1.00 0.00 N ATOM 0 H GLN A 13 57.592 -7.345 4.115 1.00 0.00 H new ATOM 0 HA GLN A 13 56.792 -6.459 6.807 1.00 0.00 H new ATOM 0 HB2 GLN A 13 59.487 -5.800 5.577 1.00 0.00 H new ATOM 0 HB3 GLN A 13 58.939 -5.454 7.205 1.00 0.00 H new ATOM 0 HG2 GLN A 13 59.167 -8.302 6.216 1.00 0.00 H new ATOM 0 HG3 GLN A 13 60.571 -7.441 6.815 1.00 0.00 H new ATOM 0 HE21 GLN A 13 58.149 -9.531 7.669 1.00 0.00 H new ATOM 0 HE22 GLN A 13 58.090 -9.227 9.409 1.00 0.00 H new ATOM 195 N VAL A 14 56.366 -5.198 4.068 1.00 0.00 N ATOM 196 CA VAL A 14 55.915 -4.067 3.267 1.00 0.00 C ATOM 197 C VAL A 14 56.984 -2.981 3.163 1.00 0.00 C ATOM 198 O VAL A 14 57.218 -2.236 4.112 1.00 0.00 O ATOM 199 CB VAL A 14 54.602 -3.453 3.817 1.00 0.00 C ATOM 200 CG1 VAL A 14 54.637 -3.340 5.333 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.332 -2.095 3.189 1.00 0.00 C ATOM 0 H VAL A 14 56.136 -6.108 3.670 1.00 0.00 H new ATOM 0 HA VAL A 14 55.721 -4.462 2.270 1.00 0.00 H new ATOM 0 HB VAL A 14 53.787 -4.125 3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 14 53.702 -2.906 5.687 1.00 0.00 H new ATOM 0 HG12 VAL A 14 54.765 -4.331 5.769 1.00 0.00 H new ATOM 0 HG13 VAL A 14 55.469 -2.702 5.631 1.00 0.00 H new ATOM 0 HG21 VAL A 14 53.405 -1.686 3.592 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.156 -1.419 3.416 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.241 -2.206 2.108 1.00 0.00 H new ATOM 211 N CYS A 15 57.603 -2.891 1.985 1.00 0.00 N ATOM 212 CA CYS A 15 58.630 -1.885 1.705 1.00 0.00 C ATOM 213 C CYS A 15 59.996 -2.268 2.259 1.00 0.00 C ATOM 214 O CYS A 15 60.723 -1.415 2.771 1.00 0.00 O ATOM 215 CB CYS A 15 58.220 -0.535 2.279 1.00 0.00 C ATOM 216 SG CYS A 15 56.842 0.263 1.389 1.00 0.00 S ATOM 0 H CYS A 15 57.408 -3.512 1.199 1.00 0.00 H new ATOM 0 HA CYS A 15 58.716 -1.824 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 15 57.936 -0.667 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 15 59.082 0.131 2.265 1.00 0.00 H new ATOM 221 N GLY A 16 60.353 -3.538 2.148 1.00 0.00 N ATOM 222 CA GLY A 16 61.644 -3.986 2.639 1.00 0.00 C ATOM 223 C GLY A 16 61.990 -3.423 4.008 1.00 0.00 C ATOM 224 O GLY A 16 63.064 -2.853 4.201 1.00 0.00 O ATOM 0 H GLY A 16 59.776 -4.267 1.728 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.649 -5.075 2.689 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.417 -3.696 1.928 1.00 0.00 H new ATOM 228 N GLY A 17 61.075 -3.597 4.959 1.00 0.00 N ATOM 229 CA GLY A 17 61.293 -3.112 6.312 1.00 0.00 C ATOM 230 C GLY A 17 61.065 -1.617 6.450 1.00 0.00 C ATOM 231 O GLY A 17 61.329 -0.858 5.516 1.00 0.00 O ATOM 0 H GLY A 17 60.182 -4.068 4.815 1.00 0.00 H new ATOM 0 HA2 GLY A 17 60.626 -3.640 6.993 1.00 0.00 H new ATOM 0 HA3 GLY A 17 62.312 -3.348 6.617 1.00 0.00 H new ATOM 235 N PRO A 18 60.568 -1.161 7.615 1.00 0.00 N ATOM 236 CA PRO A 18 60.304 0.258 7.864 1.00 0.00 C ATOM 237 C PRO A 18 61.570 1.045 8.188 1.00 0.00 C ATOM 238 O PRO A 18 61.706 2.208 7.806 1.00 0.00 O ATOM 239 CB PRO A 18 59.374 0.225 9.075 1.00 0.00 C ATOM 240 CG PRO A 18 59.773 -1.001 9.819 1.00 0.00 C ATOM 241 CD PRO A 18 60.221 -1.998 8.782 1.00 0.00 C ATOM 0 HA PRO A 18 59.884 0.755 6.989 1.00 0.00 H new ATOM 0 HB2 PRO A 18 59.491 1.118 9.689 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.328 0.182 8.771 1.00 0.00 H new ATOM 0 HG2 PRO A 18 60.577 -0.784 10.523 1.00 0.00 H new ATOM 0 HG3 PRO A 18 58.938 -1.393 10.400 1.00 0.00 H new ATOM 0 HD2 PRO A 18 61.077 -2.577 9.128 1.00 0.00 H new ATOM 0 HD3 PRO A 18 59.430 -2.709 8.543 1.00 0.00 H new ATOM 249 N GLY A 19 62.496 0.404 8.897 1.00 0.00 N ATOM 250 CA GLY A 19 63.739 1.059 9.265 1.00 0.00 C ATOM 251 C GLY A 19 64.500 1.599 8.066 1.00 0.00 C ATOM 252 O GLY A 19 65.339 2.488 8.207 1.00 0.00 O ATOM 0 H GLY A 19 62.407 -0.558 9.223 1.00 0.00 H new ATOM 0 HA2 GLY A 19 63.523 1.878 9.951 1.00 0.00 H new ATOM 0 HA3 GLY A 19 64.371 0.352 9.802 1.00 0.00 H new ATOM 256 N ARG A 20 64.209 1.059 6.887 1.00 0.00 N ATOM 257 CA ARG A 20 64.873 1.489 5.662 1.00 0.00 C ATOM 258 C ARG A 20 63.994 2.462 4.881 1.00 0.00 C ATOM 259 O ARG A 20 64.492 3.359 4.201 1.00 0.00 O ATOM 260 CB ARG A 20 65.214 0.272 4.799 1.00 0.00 C ATOM 261 CG ARG A 20 65.801 -0.882 5.595 1.00 0.00 C ATOM 262 CD ARG A 20 66.762 -1.712 4.760 1.00 0.00 C ATOM 263 NE ARG A 20 66.362 -3.115 4.703 1.00 0.00 N ATOM 264 CZ ARG A 20 66.425 -3.946 5.740 1.00 0.00 C ATOM 265 NH1 ARG A 20 66.865 -3.519 6.917 1.00 0.00 N ATOM 266 NH2 ARG A 20 66.044 -5.209 5.601 1.00 0.00 N ATOM 0 H ARG A 20 63.517 0.322 6.754 1.00 0.00 H new ATOM 0 HA ARG A 20 65.795 2.005 5.931 1.00 0.00 H new ATOM 0 HB2 ARG A 20 64.312 -0.068 4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.923 0.570 4.027 1.00 0.00 H new ATOM 0 HG2 ARG A 20 66.322 -0.492 6.469 1.00 0.00 H new ATOM 0 HG3 ARG A 20 64.995 -1.518 5.961 1.00 0.00 H new ATOM 0 HD2 ARG A 20 66.808 -1.306 3.749 1.00 0.00 H new ATOM 0 HD3 ARG A 20 67.765 -1.637 5.180 1.00 0.00 H new ATOM 0 HE ARG A 20 66.014 -3.479 3.816 1.00 0.00 H new ATOM 0 HH11 ARG A 20 67.157 -2.548 7.031 1.00 0.00 H new ATOM 0 HH12 ARG A 20 66.911 -4.161 7.708 1.00 0.00 H new ATOM 0 HH21 ARG A 20 65.703 -5.543 4.699 1.00 0.00 H new ATOM 0 HH22 ARG A 20 66.092 -5.847 6.396 1.00 0.00 H new ATOM 280 N GLY A 21 62.683 2.278 4.993 1.00 0.00 N ATOM 281 CA GLY A 21 61.741 3.143 4.303 1.00 0.00 C ATOM 282 C GLY A 21 60.307 2.813 4.666 1.00 0.00 C ATOM 283 O GLY A 21 60.024 1.706 5.122 1.00 0.00 O ATOM 0 H GLY A 21 62.253 1.541 5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.950 4.183 4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.876 3.042 3.226 1.00 0.00 H new ATOM 287 N LEU A 22 59.394 3.763 4.475 1.00 0.00 N ATOM 288 CA LEU A 22 57.991 3.522 4.809 1.00 0.00 C ATOM 289 C LEU A 22 57.152 3.280 3.564 1.00 0.00 C ATOM 290 O LEU A 22 57.642 2.741 2.579 1.00 0.00 O ATOM 291 CB LEU A 22 57.397 4.670 5.632 1.00 0.00 C ATOM 292 CG LEU A 22 58.416 5.536 6.327 1.00 0.00 C ATOM 293 CD1 LEU A 22 57.810 6.872 6.728 1.00 0.00 C ATOM 294 CD2 LEU A 22 59.000 4.820 7.534 1.00 0.00 C ATOM 0 H LEU A 22 59.594 4.690 4.098 1.00 0.00 H new ATOM 0 HA LEU A 22 57.967 2.619 5.419 1.00 0.00 H new ATOM 0 HB2 LEU A 22 56.794 5.297 4.975 1.00 0.00 H new ATOM 0 HB3 LEU A 22 56.723 4.253 6.380 1.00 0.00 H new ATOM 0 HG LEU A 22 59.227 5.732 5.626 1.00 0.00 H new ATOM 0 HD11 LEU A 22 58.565 7.479 7.228 1.00 0.00 H new ATOM 0 HD12 LEU A 22 57.456 7.393 5.838 1.00 0.00 H new ATOM 0 HD13 LEU A 22 56.973 6.703 7.406 1.00 0.00 H new ATOM 0 HD21 LEU A 22 59.733 5.464 8.020 1.00 0.00 H new ATOM 0 HD22 LEU A 22 58.202 4.583 8.238 1.00 0.00 H new ATOM 0 HD23 LEU A 22 59.484 3.898 7.211 1.00 0.00 H new ATOM 306 N CYS A 23 55.877 3.650 3.628 1.00 0.00 N ATOM 307 CA CYS A 23 54.963 3.441 2.515 1.00 0.00 C ATOM 308 C CYS A 23 53.790 4.422 2.549 1.00 0.00 C ATOM 309 O CYS A 23 53.069 4.485 3.546 1.00 0.00 O ATOM 310 CB CYS A 23 54.450 2.003 2.582 1.00 0.00 C ATOM 311 SG CYS A 23 53.134 1.714 3.816 1.00 0.00 S ATOM 0 H CYS A 23 55.454 4.097 4.442 1.00 0.00 H new ATOM 0 HA CYS A 23 55.497 3.616 1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 23 54.075 1.720 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 23 55.289 1.343 2.805 1.00 0.00 H new ATOM 316 N PHE A 24 53.559 5.162 1.462 1.00 0.00 N ATOM 317 CA PHE A 24 52.408 6.071 1.447 1.00 0.00 C ATOM 318 C PHE A 24 51.941 6.393 0.037 1.00 0.00 C ATOM 319 O PHE A 24 51.264 5.581 -0.591 1.00 0.00 O ATOM 320 CB PHE A 24 52.634 7.355 2.264 1.00 0.00 C ATOM 321 CG PHE A 24 54.063 7.744 2.527 1.00 0.00 C ATOM 322 CD1 PHE A 24 54.949 8.023 1.494 1.00 0.00 C ATOM 323 CD2 PHE A 24 54.504 7.875 3.833 1.00 0.00 C ATOM 324 CE1 PHE A 24 56.243 8.417 1.773 1.00 0.00 C ATOM 325 CE2 PHE A 24 55.791 8.276 4.114 1.00 0.00 C ATOM 326 CZ PHE A 24 56.659 8.546 3.084 1.00 0.00 C ATOM 0 H PHE A 24 54.126 5.155 0.614 1.00 0.00 H new ATOM 0 HA PHE A 24 51.607 5.523 1.943 1.00 0.00 H new ATOM 0 HB2 PHE A 24 52.147 8.180 1.744 1.00 0.00 H new ATOM 0 HB3 PHE A 24 52.130 7.241 3.224 1.00 0.00 H new ATOM 0 HD1 PHE A 24 54.624 7.931 0.468 1.00 0.00 H new ATOM 0 HD2 PHE A 24 53.826 7.659 4.646 1.00 0.00 H new ATOM 0 HE1 PHE A 24 56.930 8.624 0.966 1.00 0.00 H new ATOM 0 HE2 PHE A 24 56.116 8.378 5.139 1.00 0.00 H new ATOM 0 HZ PHE A 24 57.670 8.860 3.300 1.00 0.00 H new ATOM 336 N CYS A 25 52.286 7.579 -0.450 1.00 0.00 N ATOM 337 CA CYS A 25 51.888 8.006 -1.777 1.00 0.00 C ATOM 338 C CYS A 25 52.355 6.994 -2.819 1.00 0.00 C ATOM 339 O CYS A 25 53.351 7.206 -3.511 1.00 0.00 O ATOM 340 CB CYS A 25 52.467 9.398 -2.046 1.00 0.00 C ATOM 341 SG CYS A 25 52.393 9.940 -3.783 1.00 0.00 S ATOM 0 H CYS A 25 52.844 8.263 0.061 1.00 0.00 H new ATOM 0 HA CYS A 25 50.801 8.061 -1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 25 51.932 10.122 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 25 53.507 9.411 -1.721 1.00 0.00 H new ATOM 346 N GLY A 26 51.629 5.880 -2.907 1.00 0.00 N ATOM 347 CA GLY A 26 51.971 4.830 -3.838 1.00 0.00 C ATOM 348 C GLY A 26 53.445 4.481 -3.820 1.00 0.00 C ATOM 349 O GLY A 26 53.959 3.932 -4.794 1.00 0.00 O ATOM 0 H GLY A 26 50.802 5.691 -2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 26 51.389 3.939 -3.602 1.00 0.00 H new ATOM 0 HA3 GLY A 26 51.688 5.138 -4.845 1.00 0.00 H new ATOM 353 N LYS A 27 54.142 4.805 -2.727 1.00 0.00 N ATOM 354 CA LYS A 27 55.565 4.507 -2.661 1.00 0.00 C ATOM 355 C LYS A 27 56.112 4.381 -1.250 1.00 0.00 C ATOM 356 O LYS A 27 55.472 4.754 -0.269 1.00 0.00 O ATOM 357 CB LYS A 27 56.351 5.573 -3.420 1.00 0.00 C ATOM 358 CG LYS A 27 56.808 5.129 -4.799 1.00 0.00 C ATOM 359 CD LYS A 27 57.474 6.266 -5.559 1.00 0.00 C ATOM 360 CE LYS A 27 56.530 6.893 -6.574 1.00 0.00 C ATOM 361 NZ LYS A 27 56.295 8.337 -6.297 1.00 0.00 N ATOM 0 H LYS A 27 53.754 5.260 -1.901 1.00 0.00 H new ATOM 0 HA LYS A 27 55.688 3.527 -3.123 1.00 0.00 H new ATOM 0 HB2 LYS A 27 55.732 6.464 -3.522 1.00 0.00 H new ATOM 0 HB3 LYS A 27 57.224 5.856 -2.831 1.00 0.00 H new ATOM 0 HG2 LYS A 27 57.506 4.297 -4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 27 55.952 4.763 -5.366 1.00 0.00 H new ATOM 0 HD2 LYS A 27 57.809 7.027 -4.855 1.00 0.00 H new ATOM 0 HD3 LYS A 27 58.361 5.892 -6.070 1.00 0.00 H new ATOM 0 HE2 LYS A 27 56.946 6.779 -7.575 1.00 0.00 H new ATOM 0 HE3 LYS A 27 55.578 6.362 -6.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 55.647 8.726 -7.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 55.875 8.445 -5.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 57.199 8.849 -6.334 1.00 0.00 H new ATOM 375 N CYS A 28 57.342 3.868 -1.187 1.00 0.00 N ATOM 376 CA CYS A 28 58.057 3.693 0.066 1.00 0.00 C ATOM 377 C CYS A 28 59.135 4.761 0.188 1.00 0.00 C ATOM 378 O CYS A 28 59.983 4.896 -0.695 1.00 0.00 O ATOM 379 CB CYS A 28 58.716 2.307 0.133 1.00 0.00 C ATOM 380 SG CYS A 28 57.646 0.916 -0.358 1.00 0.00 S ATOM 0 H CYS A 28 57.866 3.564 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 28 57.342 3.782 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 28 59.598 2.310 -0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 28 59.063 2.136 1.152 1.00 0.00 H new ATOM 385 N ARG A 29 59.116 5.513 1.279 1.00 0.00 N ATOM 386 CA ARG A 29 60.114 6.551 1.488 1.00 0.00 C ATOM 387 C ARG A 29 61.364 5.937 2.105 1.00 0.00 C ATOM 388 O ARG A 29 61.505 5.849 3.322 1.00 0.00 O ATOM 389 CB ARG A 29 59.538 7.678 2.351 1.00 0.00 C ATOM 390 CG ARG A 29 59.373 7.335 3.827 1.00 0.00 C ATOM 391 CD ARG A 29 59.766 8.501 4.723 1.00 0.00 C ATOM 392 NE ARG A 29 61.090 9.029 4.396 1.00 0.00 N ATOM 393 CZ ARG A 29 61.300 10.160 3.719 1.00 0.00 C ATOM 394 NH1 ARG A 29 60.279 10.878 3.266 1.00 0.00 N ATOM 395 NH2 ARG A 29 62.541 10.569 3.489 1.00 0.00 N ATOM 0 H ARG A 29 58.427 5.425 2.026 1.00 0.00 H new ATOM 0 HA ARG A 29 60.394 6.993 0.532 1.00 0.00 H new ATOM 0 HB2 ARG A 29 60.187 8.549 2.266 1.00 0.00 H new ATOM 0 HB3 ARG A 29 58.566 7.964 1.948 1.00 0.00 H new ATOM 0 HG2 ARG A 29 58.337 7.059 4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 29 59.986 6.467 4.070 1.00 0.00 H new ATOM 0 HD2 ARG A 29 59.026 9.296 4.627 1.00 0.00 H new ATOM 0 HD3 ARG A 29 59.753 8.177 5.764 1.00 0.00 H new ATOM 0 HE ARG A 29 61.905 8.499 4.705 1.00 0.00 H new ATOM 0 HH11 ARG A 29 59.322 10.567 3.434 1.00 0.00 H new ATOM 0 HH12 ARG A 29 60.451 11.741 2.750 1.00 0.00 H new ATOM 0 HH21 ARG A 29 63.330 10.020 3.829 1.00 0.00 H new ATOM 0 HH22 ARG A 29 62.706 11.433 2.972 1.00 0.00 H new ATOM 409 N CYS A 30 62.255 5.476 1.243 1.00 0.00 N ATOM 410 CA CYS A 30 63.478 4.825 1.689 1.00 0.00 C ATOM 411 C CYS A 30 64.632 5.808 1.811 1.00 0.00 C ATOM 412 O CYS A 30 64.617 6.890 1.225 1.00 0.00 O ATOM 413 CB CYS A 30 63.864 3.680 0.743 1.00 0.00 C ATOM 414 SG CYS A 30 62.570 3.195 -0.450 1.00 0.00 S ATOM 0 H CYS A 30 62.155 5.540 0.230 1.00 0.00 H new ATOM 0 HA CYS A 30 63.278 4.416 2.680 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.757 3.972 0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 30 64.130 2.809 1.341 1.00 0.00 H new ATOM 419 N HIS A 31 65.634 5.408 2.583 1.00 0.00 N ATOM 420 CA HIS A 31 66.817 6.225 2.808 1.00 0.00 C ATOM 421 C HIS A 31 67.911 5.866 1.810 1.00 0.00 C ATOM 422 O HIS A 31 67.858 4.819 1.164 1.00 0.00 O ATOM 423 CB HIS A 31 67.327 6.037 4.242 1.00 0.00 C ATOM 424 CG HIS A 31 66.269 5.567 5.197 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.974 6.044 5.179 1.00 0.00 N ATOM 426 CD2 HIS A 31 66.314 4.647 6.191 1.00 0.00 C ATOM 427 CE1 HIS A 31 64.269 5.439 6.119 1.00 0.00 C ATOM 428 NE2 HIS A 31 65.060 4.588 6.747 1.00 0.00 N ATOM 0 H HIS A 31 65.649 4.511 3.069 1.00 0.00 H new ATOM 0 HA HIS A 31 66.547 7.271 2.665 1.00 0.00 H new ATOM 0 HB2 HIS A 31 68.146 5.318 4.237 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.735 6.982 4.601 1.00 0.00 H new ATOM 0 HD2 HIS A 31 67.175 4.068 6.490 1.00 0.00 H new ATOM 0 HE1 HIS A 31 63.225 5.611 6.336 1.00 0.00 H new ATOM 0 HE2 HIS A 31 64.784 3.984 7.521 1.00 0.00 H new ATOM 437 N PRO A 32 68.916 6.740 1.666 1.00 0.00 N ATOM 438 CA PRO A 32 70.027 6.524 0.736 1.00 0.00 C ATOM 439 C PRO A 32 70.789 5.250 1.021 1.00 0.00 C ATOM 440 O PRO A 32 71.433 5.101 2.060 1.00 0.00 O ATOM 441 CB PRO A 32 70.921 7.747 0.944 1.00 0.00 C ATOM 442 CG PRO A 32 70.033 8.773 1.565 1.00 0.00 C ATOM 443 CD PRO A 32 69.044 8.011 2.395 1.00 0.00 C ATOM 0 HA PRO A 32 69.674 6.412 -0.289 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.766 7.513 1.591 1.00 0.00 H new ATOM 0 HB3 PRO A 32 71.332 8.101 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 32 70.607 9.466 2.180 1.00 0.00 H new ATOM 0 HG3 PRO A 32 69.528 9.366 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 32 69.403 7.859 3.413 1.00 0.00 H new ATOM 0 HD3 PRO A 32 68.090 8.533 2.468 1.00 0.00 H new ATOM 451 N GLY A 33 70.715 4.338 0.069 1.00 0.00 N ATOM 452 CA GLY A 33 71.400 3.078 0.186 1.00 0.00 C ATOM 453 C GLY A 33 70.453 1.893 0.236 1.00 0.00 C ATOM 454 O GLY A 33 70.700 0.924 0.953 1.00 0.00 O ATOM 0 H GLY A 33 70.184 4.453 -0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 33 72.078 2.959 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 33 72.012 3.086 1.088 1.00 0.00 H new ATOM 458 N PHE A 34 69.366 1.969 -0.528 1.00 0.00 N ATOM 459 CA PHE A 34 68.381 0.892 -0.564 1.00 0.00 C ATOM 460 C PHE A 34 67.731 0.793 -1.942 1.00 0.00 C ATOM 461 O PHE A 34 67.699 1.767 -2.694 1.00 0.00 O ATOM 462 CB PHE A 34 67.310 1.118 0.504 1.00 0.00 C ATOM 463 CG PHE A 34 67.832 1.006 1.908 1.00 0.00 C ATOM 464 CD1 PHE A 34 68.566 -0.101 2.301 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.590 2.009 2.835 1.00 0.00 C ATOM 466 CE1 PHE A 34 69.049 -0.208 3.591 1.00 0.00 C ATOM 467 CE2 PHE A 34 68.071 1.907 4.126 1.00 0.00 C ATOM 468 CZ PHE A 34 68.802 0.798 4.504 1.00 0.00 C ATOM 0 H PHE A 34 69.146 2.763 -1.129 1.00 0.00 H new ATOM 0 HA PHE A 34 68.897 -0.046 -0.359 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.872 2.107 0.365 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.509 0.392 0.363 1.00 0.00 H new ATOM 0 HD1 PHE A 34 68.763 -0.890 1.590 1.00 0.00 H new ATOM 0 HD2 PHE A 34 67.020 2.879 2.544 1.00 0.00 H new ATOM 0 HE1 PHE A 34 69.619 -1.077 3.885 1.00 0.00 H new ATOM 0 HE2 PHE A 34 67.875 2.694 4.839 1.00 0.00 H new ATOM 0 HZ PHE A 34 69.180 0.718 5.512 1.00 0.00 H new ATOM 478 N GLU A 35 67.212 -0.390 -2.268 1.00 0.00 N ATOM 479 CA GLU A 35 66.563 -0.606 -3.557 1.00 0.00 C ATOM 480 C GLU A 35 65.537 -1.739 -3.478 1.00 0.00 C ATOM 481 O GLU A 35 64.369 -1.497 -3.184 1.00 0.00 O ATOM 482 CB GLU A 35 67.607 -0.902 -4.637 1.00 0.00 C ATOM 483 CG GLU A 35 68.317 0.337 -5.154 1.00 0.00 C ATOM 484 CD GLU A 35 69.292 0.028 -6.274 1.00 0.00 C ATOM 485 OE1 GLU A 35 69.010 -0.896 -7.067 1.00 0.00 O ATOM 486 OE2 GLU A 35 70.336 0.708 -6.358 1.00 0.00 O ATOM 0 H GLU A 35 67.229 -1.209 -1.660 1.00 0.00 H new ATOM 0 HA GLU A 35 66.032 0.308 -3.824 1.00 0.00 H new ATOM 0 HB2 GLU A 35 68.348 -1.593 -4.235 1.00 0.00 H new ATOM 0 HB3 GLU A 35 67.121 -1.406 -5.472 1.00 0.00 H new ATOM 0 HG2 GLU A 35 67.576 1.053 -5.510 1.00 0.00 H new ATOM 0 HG3 GLU A 35 68.852 0.813 -4.333 1.00 0.00 H new ATOM 493 N GLY A 36 65.968 -2.975 -3.745 1.00 0.00 N ATOM 494 CA GLY A 36 65.052 -4.107 -3.694 1.00 0.00 C ATOM 495 C GLY A 36 63.760 -3.840 -4.443 1.00 0.00 C ATOM 496 O GLY A 36 63.681 -2.894 -5.226 1.00 0.00 O ATOM 0 H GLY A 36 66.929 -3.211 -3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 36 65.540 -4.985 -4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 36 64.824 -4.340 -2.654 1.00 0.00 H new ATOM 500 N SER A 37 62.729 -4.641 -4.175 1.00 0.00 N ATOM 501 CA SER A 37 61.436 -4.430 -4.809 1.00 0.00 C ATOM 502 C SER A 37 60.813 -3.175 -4.215 1.00 0.00 C ATOM 503 O SER A 37 59.887 -2.585 -4.773 1.00 0.00 O ATOM 504 CB SER A 37 60.520 -5.636 -4.591 1.00 0.00 C ATOM 505 OG SER A 37 60.524 -6.491 -5.721 1.00 0.00 O ATOM 0 H SER A 37 62.766 -5.431 -3.531 1.00 0.00 H new ATOM 0 HA SER A 37 61.569 -4.310 -5.884 1.00 0.00 H new ATOM 0 HB2 SER A 37 60.846 -6.190 -3.711 1.00 0.00 H new ATOM 0 HB3 SER A 37 59.504 -5.294 -4.394 1.00 0.00 H new ATOM 0 HG SER A 37 59.932 -7.255 -5.556 1.00 0.00 H new ATOM 511 N ALA A 38 61.363 -2.780 -3.073 1.00 0.00 N ATOM 512 CA ALA A 38 60.935 -1.604 -2.349 1.00 0.00 C ATOM 513 C ALA A 38 62.154 -0.848 -1.869 1.00 0.00 C ATOM 514 O ALA A 38 62.606 0.106 -2.503 1.00 0.00 O ATOM 515 CB ALA A 38 60.098 -2.006 -1.163 1.00 0.00 C ATOM 0 H ALA A 38 62.130 -3.280 -2.623 1.00 0.00 H new ATOM 0 HA ALA A 38 60.340 -0.971 -3.007 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.780 -1.114 -0.623 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.221 -2.555 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.687 -2.640 -0.500 1.00 0.00 H new ATOM 521 N CYS A 39 62.703 -1.306 -0.746 1.00 0.00 N ATOM 522 CA CYS A 39 63.891 -0.705 -0.184 1.00 0.00 C ATOM 523 C CYS A 39 64.641 -1.698 0.700 1.00 0.00 C ATOM 524 O CYS A 39 65.101 -1.349 1.789 1.00 0.00 O ATOM 525 CB CYS A 39 63.575 0.564 0.613 1.00 0.00 C ATOM 526 SG CYS A 39 61.991 1.368 0.206 1.00 0.00 S ATOM 0 H CYS A 39 62.336 -2.094 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 39 64.526 -0.424 -1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 39 63.575 0.316 1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 39 64.379 1.282 0.454 1.00 0.00 H new ATOM 531 N GLN A 40 64.748 -2.936 0.238 1.00 0.00 N ATOM 532 CA GLN A 40 65.429 -3.980 1.003 1.00 0.00 C ATOM 533 C GLN A 40 66.904 -4.093 0.624 1.00 0.00 C ATOM 534 O GLN A 40 67.739 -4.457 1.452 1.00 0.00 O ATOM 535 CB GLN A 40 64.736 -5.330 0.796 1.00 0.00 C ATOM 536 CG GLN A 40 64.939 -5.915 -0.595 1.00 0.00 C ATOM 537 CD GLN A 40 63.650 -6.025 -1.378 1.00 0.00 C ATOM 538 OE1 GLN A 40 62.802 -5.012 -1.262 1.00 0.00 O flip ATOM 539 NE2 GLN A 40 63.417 -7.009 -2.079 1.00 0.00 N flip ATOM 0 H GLN A 40 64.374 -3.245 -0.659 1.00 0.00 H new ATOM 0 HA GLN A 40 65.374 -3.700 2.055 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.110 -6.038 1.536 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.668 -5.212 0.979 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.642 -5.292 -1.147 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.390 -6.903 -0.506 1.00 0.00 H new ATOM 0 HE21 GLN A 40 64.099 -7.766 -2.139 1.00 0.00 H new ATOM 0 HE22 GLN A 40 62.542 -7.068 -2.600 1.00 0.00 H new ATOM 548 N ALA A 41 67.217 -3.798 -0.631 1.00 0.00 N ATOM 549 CA ALA A 41 68.589 -3.888 -1.114 1.00 0.00 C ATOM 550 C ALA A 41 69.258 -2.518 -1.153 1.00 0.00 C ATOM 551 O ALA A 41 69.742 -2.068 -0.094 1.00 0.00 O ATOM 552 CB ALA A 41 68.612 -4.541 -2.488 1.00 0.00 C ATOM 553 OXT ALA A 41 69.295 -1.908 -2.242 1.00 0.00 O ATOM 0 H ALA A 41 66.541 -3.495 -1.332 1.00 0.00 H new ATOM 0 HA ALA A 41 69.157 -4.506 -0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 41 69.641 -4.605 -2.843 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.188 -5.543 -2.422 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.024 -3.943 -3.185 1.00 0.00 H new