USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 252 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 47 CYS SG : rot 172:sc= -0.349 USER MOD Set 1.2: A 50 CYS SG : rot -119:sc= 0.274 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.182 K(o=0.18,f=-1.9!) USER MOD Set 1.4: A 60 CYS SG : rot 180:sc= 0.44 USER MOD Set 2.1: A 21 CYS SG : rot 130:sc= 0.392 USER MOD Set 2.2: A 24 CYS SG : rot -54:sc= -0.884 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -2.62 K(o=-3.4,f=-4.2!) USER MOD Set 2.4: A 34 CYS SG : rot 75:sc= -0.298 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -8:sc= -1.47 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= -1.21 USER MOD Single : A 31 GLN : amide:sc= -0.919 K(o=-0.92,f=-3.3!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.0333 X(o=-0.033,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.0297 X(o=-0.03,f=-0.37) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.219 X(o=-0.22,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 6.105 1.423 -2.588 1.00 4.24 N ATOM 33 CA ALA A 17 6.676 1.778 -3.881 1.00 55.42 C ATOM 34 C ALA A 17 7.900 2.671 -3.715 1.00 4.42 C ATOM 35 O ALA A 17 8.395 3.249 -4.683 1.00 25.31 O ATOM 36 CB ALA A 17 5.631 2.468 -4.747 1.00 22.41 C ATOM 0 HA ALA A 17 6.994 0.859 -4.374 1.00 55.42 H new ATOM 0 HB1 ALA A 17 6.071 2.728 -5.710 1.00 22.41 H new ATOM 0 HB2 ALA A 17 4.787 1.796 -4.903 1.00 22.41 H new ATOM 0 HB3 ALA A 17 5.287 3.374 -4.249 1.00 22.41 H new ATOM 42 N ARG A 18 8.384 2.781 -2.482 1.00 31.13 N ATOM 43 CA ARG A 18 9.550 3.606 -2.189 1.00 31.42 C ATOM 44 C ARG A 18 10.683 3.312 -3.168 1.00 1.24 C ATOM 45 O ARG A 18 11.049 2.157 -3.381 1.00 50.25 O ATOM 46 CB ARG A 18 10.025 3.364 -0.755 1.00 31.32 C ATOM 47 CG ARG A 18 10.140 4.634 0.071 1.00 12.42 C ATOM 48 CD ARG A 18 11.397 5.414 -0.279 1.00 4.52 C ATOM 49 NE ARG A 18 11.176 6.857 -0.237 1.00 12.43 N ATOM 50 CZ ARG A 18 12.071 7.751 -0.644 1.00 74.54 C ATOM 51 NH1 ARG A 18 13.241 7.351 -1.123 1.00 32.33 N ATOM 52 NH2 ARG A 18 11.795 9.047 -0.575 1.00 24.34 N ATOM 0 H ARG A 18 7.987 2.309 -1.670 1.00 31.13 H new ATOM 0 HA ARG A 18 9.261 4.651 -2.297 1.00 31.42 H new ATOM 0 HB2 ARG A 18 9.332 2.682 -0.262 1.00 31.32 H new ATOM 0 HB3 ARG A 18 10.996 2.869 -0.782 1.00 31.32 H new ATOM 0 HG2 ARG A 18 9.263 5.260 -0.098 1.00 12.42 H new ATOM 0 HG3 ARG A 18 10.151 4.380 1.131 1.00 12.42 H new ATOM 0 HD2 ARG A 18 12.193 5.149 0.417 1.00 4.52 H new ATOM 0 HD3 ARG A 18 11.735 5.128 -1.275 1.00 4.52 H new ATOM 0 HE ARG A 18 10.285 7.198 0.125 1.00 12.43 H new ATOM 0 HH11 ARG A 18 13.455 6.355 -1.180 1.00 32.33 H new ATOM 0 HH12 ARG A 18 13.927 8.039 -1.435 1.00 32.33 H new ATOM 0 HH21 ARG A 18 10.895 9.358 -0.209 1.00 24.34 H new ATOM 0 HH22 ARG A 18 12.483 9.732 -0.888 1.00 24.34 H new ATOM 66 N GLY A 19 11.235 4.367 -3.760 1.00 55.13 N ATOM 67 CA GLY A 19 12.319 4.202 -4.710 1.00 25.43 C ATOM 68 C GLY A 19 11.898 4.512 -6.132 1.00 75.22 C ATOM 69 O GLY A 19 12.726 4.876 -6.968 1.00 71.52 O ATOM 0 H GLY A 19 10.950 5.333 -3.598 1.00 55.13 H new ATOM 0 HA2 GLY A 19 13.146 4.854 -4.429 1.00 25.43 H new ATOM 0 HA3 GLY A 19 12.689 3.178 -4.659 1.00 25.43 H new ATOM 73 N LEU A 20 10.607 4.367 -6.409 1.00 75.25 N ATOM 74 CA LEU A 20 10.076 4.633 -7.742 1.00 34.40 C ATOM 75 C LEU A 20 9.158 5.851 -7.729 1.00 71.14 C ATOM 76 O LEU A 20 8.118 5.815 -7.073 1.00 4.03 O ATOM 77 CB LEU A 20 9.315 3.412 -8.262 1.00 75.11 C ATOM 78 CG LEU A 20 9.929 2.702 -9.469 1.00 21.12 C ATOM 79 CD1 LEU A 20 10.202 1.241 -9.147 1.00 31.14 C ATOM 80 CD2 LEU A 20 9.016 2.821 -10.680 1.00 54.20 C ATOM 0 H LEU A 20 9.909 4.067 -5.729 1.00 75.25 H new ATOM 0 HA LEU A 20 10.915 4.840 -8.406 1.00 34.40 H new ATOM 0 HB2 LEU A 20 9.225 2.692 -7.449 1.00 75.11 H new ATOM 0 HB3 LEU A 20 8.304 3.724 -8.525 1.00 75.11 H new ATOM 0 HG LEU A 20 10.877 3.184 -9.706 1.00 21.12 H new ATOM 0 HD11 LEU A 20 10.639 0.752 -10.018 1.00 31.14 H new ATOM 0 HD12 LEU A 20 10.896 1.177 -8.309 1.00 31.14 H new ATOM 0 HD13 LEU A 20 9.267 0.746 -8.883 1.00 31.14 H new ATOM 0 HD21 LEU A 20 9.469 2.310 -11.529 1.00 54.20 H new ATOM 0 HD22 LEU A 20 8.052 2.365 -10.455 1.00 54.20 H new ATOM 0 HD23 LEU A 20 8.872 3.873 -10.925 1.00 54.20 H new ATOM 92 N CYS A 21 9.556 6.890 -8.449 1.00 13.13 N ATOM 93 CA CYS A 21 8.760 8.104 -8.513 1.00 2.43 C ATOM 94 C CYS A 21 7.473 7.795 -9.279 1.00 53.42 C ATOM 95 O CYS A 21 7.441 6.977 -10.198 1.00 73.15 O ATOM 96 CB CYS A 21 9.539 9.258 -9.147 1.00 43.23 C ATOM 97 SG CYS A 21 8.593 10.816 -8.985 1.00 42.20 S ATOM 0 H CYS A 21 10.419 6.916 -8.993 1.00 13.13 H new ATOM 0 HA CYS A 21 8.511 8.432 -7.504 1.00 2.43 H new ATOM 0 HB2 CYS A 21 10.510 9.361 -8.663 1.00 43.23 H new ATOM 0 HB3 CYS A 21 9.728 9.045 -10.199 1.00 43.23 H new ATOM 0 HG CYS A 21 9.363 11.742 -8.495 1.00 42.20 H new ATOM 102 N TYR A 22 6.404 8.474 -8.878 1.00 33.24 N ATOM 103 CA TYR A 22 5.101 8.290 -9.506 1.00 61.03 C ATOM 104 C TYR A 22 4.688 9.539 -10.279 1.00 61.23 C ATOM 105 O TYR A 22 3.888 9.470 -11.213 1.00 12.32 O ATOM 106 CB TYR A 22 4.045 7.957 -8.451 1.00 74.15 C ATOM 107 CG TYR A 22 2.643 8.360 -8.850 1.00 71.21 C ATOM 108 CD1 TYR A 22 2.003 7.752 -9.924 1.00 3.13 C ATOM 109 CD2 TYR A 22 1.958 9.348 -8.154 1.00 43.42 C ATOM 110 CE1 TYR A 22 0.723 8.117 -10.292 1.00 51.22 C ATOM 111 CE2 TYR A 22 0.677 9.719 -8.515 1.00 23.24 C ATOM 112 CZ TYR A 22 0.064 9.101 -9.584 1.00 71.43 C ATOM 113 OH TYR A 22 -1.212 9.468 -9.947 1.00 64.13 O ATOM 0 H TYR A 22 6.414 9.157 -8.121 1.00 33.24 H new ATOM 0 HA TYR A 22 5.178 7.459 -10.207 1.00 61.03 H new ATOM 0 HB2 TYR A 22 4.064 6.885 -8.255 1.00 74.15 H new ATOM 0 HB3 TYR A 22 4.306 8.456 -7.518 1.00 74.15 H new ATOM 0 HD1 TYR A 22 2.516 6.981 -10.480 1.00 3.13 H new ATOM 0 HD2 TYR A 22 2.435 9.835 -7.316 1.00 43.42 H new ATOM 0 HE1 TYR A 22 0.240 7.635 -11.129 1.00 51.22 H new ATOM 0 HE2 TYR A 22 0.159 10.489 -7.963 1.00 23.24 H new ATOM 0 HH TYR A 22 -1.533 10.173 -9.346 1.00 64.13 H new ATOM 123 N THR A 23 5.241 10.681 -9.884 1.00 11.42 N ATOM 124 CA THR A 23 4.931 11.947 -10.537 1.00 62.34 C ATOM 125 C THR A 23 5.435 11.960 -11.976 1.00 51.21 C ATOM 126 O THR A 23 4.728 12.447 -12.857 1.00 13.54 O ATOM 127 CB THR A 23 5.548 13.137 -9.778 1.00 70.24 C ATOM 128 OG1 THR A 23 5.025 13.192 -8.446 1.00 43.24 O ATOM 129 CG2 THR A 23 5.258 14.446 -10.497 1.00 62.22 C ATOM 0 H THR A 23 5.906 10.755 -9.114 1.00 11.42 H new ATOM 0 HA THR A 23 3.846 12.047 -10.533 1.00 62.34 H new ATOM 0 HB THR A 23 6.628 12.994 -9.738 1.00 70.24 H new ATOM 0 HG1 THR A 23 4.299 12.541 -8.353 1.00 43.24 H new ATOM 0 HG21 THR A 23 5.703 15.272 -9.943 1.00 62.22 H new ATOM 0 HG22 THR A 23 5.682 14.412 -11.500 1.00 62.22 H new ATOM 0 HG23 THR A 23 4.180 14.593 -10.564 1.00 62.22 H new ATOM 137 N CYS A 24 6.632 11.431 -12.182 1.00 71.21 N ATOM 138 CA CYS A 24 7.212 11.388 -13.514 1.00 3.45 C ATOM 139 C CYS A 24 7.304 9.925 -13.951 1.00 54.35 C ATOM 140 O CYS A 24 7.060 9.573 -15.105 1.00 21.34 O ATOM 141 CB CYS A 24 8.574 12.084 -13.559 1.00 64.12 C ATOM 142 SG CYS A 24 9.759 11.212 -12.470 1.00 41.15 S ATOM 0 H CYS A 24 7.216 11.029 -11.449 1.00 71.21 H new ATOM 0 HA CYS A 24 6.575 11.934 -14.210 1.00 3.45 H new ATOM 0 HB2 CYS A 24 8.950 12.099 -14.582 1.00 64.12 H new ATOM 0 HB3 CYS A 24 8.472 13.122 -13.242 1.00 64.12 H new ATOM 0 HG CYS A 24 9.254 11.105 -11.277 1.00 41.15 H new ATOM 147 N GLY A 25 7.664 9.074 -12.996 1.00 13.05 N ATOM 148 CA GLY A 25 7.789 7.655 -13.274 1.00 43.44 C ATOM 149 C GLY A 25 9.234 7.218 -13.417 1.00 13.23 C ATOM 150 O GLY A 25 9.550 6.353 -14.233 1.00 72.11 O ATOM 0 H GLY A 25 7.872 9.342 -12.034 1.00 13.05 H new ATOM 0 HA2 GLY A 25 7.319 7.088 -12.471 1.00 43.44 H new ATOM 0 HA3 GLY A 25 7.248 7.418 -14.190 1.00 43.44 H new ATOM 154 N SER A 26 10.113 7.819 -12.621 1.00 63.44 N ATOM 155 CA SER A 26 11.533 7.490 -12.666 1.00 43.13 C ATOM 156 C SER A 26 12.044 7.099 -11.283 1.00 24.10 C ATOM 157 O SER A 26 11.834 7.801 -10.294 1.00 10.12 O ATOM 158 CB SER A 26 12.336 8.677 -13.202 1.00 62.13 C ATOM 159 OG SER A 26 12.712 8.470 -14.553 1.00 0.11 O ATOM 0 H SER A 26 9.867 8.535 -11.938 1.00 63.44 H new ATOM 0 HA SER A 26 11.663 6.640 -13.336 1.00 43.13 H new ATOM 0 HB2 SER A 26 11.742 9.588 -13.122 1.00 62.13 H new ATOM 0 HB3 SER A 26 13.227 8.823 -12.591 1.00 62.13 H new ATOM 0 HG SER A 26 13.222 9.243 -14.873 1.00 0.11 H new ATOM 165 N PRO A 27 12.733 5.950 -11.211 1.00 12.04 N ATOM 166 CA PRO A 27 13.289 5.438 -9.955 1.00 2.44 C ATOM 167 C PRO A 27 14.455 6.282 -9.451 1.00 13.45 C ATOM 168 O PRO A 27 14.986 7.122 -10.177 1.00 31.54 O ATOM 169 CB PRO A 27 13.768 4.033 -10.326 1.00 20.45 C ATOM 170 CG PRO A 27 14.029 4.095 -11.791 1.00 14.51 C ATOM 171 CD PRO A 27 13.021 5.062 -12.349 1.00 45.35 C ATOM 0 HA PRO A 27 12.556 5.454 -9.148 1.00 2.44 H new ATOM 0 HB2 PRO A 27 14.669 3.764 -9.775 1.00 20.45 H new ATOM 0 HB3 PRO A 27 13.014 3.283 -10.090 1.00 20.45 H new ATOM 0 HG2 PRO A 27 15.046 4.431 -11.993 1.00 14.51 H new ATOM 0 HG3 PRO A 27 13.922 3.112 -12.249 1.00 14.51 H new ATOM 0 HD2 PRO A 27 13.422 5.615 -13.198 1.00 45.35 H new ATOM 0 HD3 PRO A 27 12.123 4.551 -12.697 1.00 45.35 H new ATOM 179 N GLY A 28 14.848 6.054 -8.201 1.00 64.12 N ATOM 180 CA GLY A 28 15.949 6.801 -7.622 1.00 1.42 C ATOM 181 C GLY A 28 15.476 7.951 -6.754 1.00 23.42 C ATOM 182 O GLY A 28 16.172 8.364 -5.825 1.00 54.14 O ATOM 0 H GLY A 28 14.423 5.366 -7.580 1.00 64.12 H new ATOM 0 HA2 GLY A 28 16.566 6.129 -7.025 1.00 1.42 H new ATOM 0 HA3 GLY A 28 16.581 7.189 -8.421 1.00 1.42 H new ATOM 186 N HIS A 29 14.291 8.470 -7.056 1.00 74.15 N ATOM 187 CA HIS A 29 13.726 9.580 -6.297 1.00 72.12 C ATOM 188 C HIS A 29 12.209 9.453 -6.196 1.00 73.04 C ATOM 189 O HIS A 29 11.610 8.559 -6.795 1.00 55.31 O ATOM 190 CB HIS A 29 14.096 10.912 -6.950 1.00 14.22 C ATOM 191 CG HIS A 29 13.335 11.194 -8.209 1.00 30.11 C ATOM 192 ND1 HIS A 29 13.871 11.018 -9.467 1.00 74.52 N ATOM 193 CD2 HIS A 29 12.071 11.641 -8.399 1.00 24.53 C ATOM 194 CE1 HIS A 29 12.970 11.345 -10.377 1.00 1.25 C ATOM 195 NE2 HIS A 29 11.869 11.726 -9.754 1.00 41.23 N ATOM 0 H HIS A 29 13.703 8.140 -7.821 1.00 74.15 H new ATOM 0 HA HIS A 29 14.143 9.549 -5.290 1.00 72.12 H new ATOM 0 HB2 HIS A 29 13.917 11.718 -6.239 1.00 14.22 H new ATOM 0 HB3 HIS A 29 15.163 10.914 -7.172 1.00 14.22 H new ATOM 0 HD1 HIS A 29 14.815 10.687 -9.665 1.00 74.52 H new ATOM 0 HD2 HIS A 29 11.355 11.885 -7.628 1.00 24.53 H new ATOM 0 HE1 HIS A 29 13.110 11.307 -11.447 1.00 1.25 H new ATOM 203 N TYR A 30 11.594 10.352 -5.435 1.00 62.35 N ATOM 204 CA TYR A 30 10.148 10.338 -5.254 1.00 15.12 C ATOM 205 C TYR A 30 9.546 11.704 -5.571 1.00 32.21 C ATOM 206 O TYR A 30 10.263 12.648 -5.900 1.00 60.03 O ATOM 207 CB TYR A 30 9.796 9.934 -3.821 1.00 22.10 C ATOM 208 CG TYR A 30 8.972 8.669 -3.733 1.00 42.24 C ATOM 209 CD1 TYR A 30 9.436 7.476 -4.274 1.00 20.13 C ATOM 210 CD2 TYR A 30 7.730 8.667 -3.112 1.00 12.43 C ATOM 211 CE1 TYR A 30 8.686 6.318 -4.197 1.00 25.13 C ATOM 212 CE2 TYR A 30 6.974 7.514 -3.029 1.00 1.02 C ATOM 213 CZ TYR A 30 7.457 6.342 -3.573 1.00 35.01 C ATOM 214 OH TYR A 30 6.706 5.191 -3.494 1.00 2.23 O ATOM 0 H TYR A 30 12.075 11.099 -4.934 1.00 62.35 H new ATOM 0 HA TYR A 30 9.728 9.606 -5.944 1.00 15.12 H new ATOM 0 HB2 TYR A 30 10.717 9.798 -3.254 1.00 22.10 H new ATOM 0 HB3 TYR A 30 9.248 10.748 -3.347 1.00 22.10 H new ATOM 0 HD1 TYR A 30 10.399 7.454 -4.763 1.00 20.13 H new ATOM 0 HD2 TYR A 30 7.348 9.583 -2.686 1.00 12.43 H new ATOM 0 HE1 TYR A 30 9.061 5.399 -4.623 1.00 25.13 H new ATOM 0 HE2 TYR A 30 6.011 7.530 -2.541 1.00 1.02 H new ATOM 0 HH TYR A 30 5.868 5.379 -3.023 1.00 2.23 H new ATOM 224 N GLN A 31 8.224 11.799 -5.468 1.00 2.12 N ATOM 225 CA GLN A 31 7.525 13.049 -5.744 1.00 21.35 C ATOM 226 C GLN A 31 8.173 14.211 -4.998 1.00 31.20 C ATOM 227 O GLN A 31 8.357 15.293 -5.555 1.00 32.32 O ATOM 228 CB GLN A 31 6.052 12.931 -5.348 1.00 41.42 C ATOM 229 CG GLN A 31 5.221 14.145 -5.732 1.00 12.14 C ATOM 230 CD GLN A 31 3.768 13.799 -5.993 1.00 63.30 C ATOM 231 OE1 GLN A 31 3.407 12.626 -6.098 1.00 50.23 O ATOM 232 NE2 GLN A 31 2.926 14.820 -6.099 1.00 72.52 N ATOM 0 H GLN A 31 7.616 11.026 -5.196 1.00 2.12 H new ATOM 0 HA GLN A 31 7.592 13.246 -6.814 1.00 21.35 H new ATOM 0 HB2 GLN A 31 5.627 12.046 -5.821 1.00 41.42 H new ATOM 0 HB3 GLN A 31 5.985 12.781 -4.271 1.00 41.42 H new ATOM 0 HG2 GLN A 31 5.276 14.886 -4.934 1.00 12.14 H new ATOM 0 HG3 GLN A 31 5.647 14.605 -6.624 1.00 12.14 H new ATOM 0 HE21 GLN A 31 3.269 15.776 -6.005 1.00 72.52 H new ATOM 0 HE22 GLN A 31 1.936 14.648 -6.274 1.00 72.52 H new ATOM 241 N ALA A 32 8.516 13.979 -3.735 1.00 45.32 N ATOM 242 CA ALA A 32 9.145 15.006 -2.914 1.00 2.30 C ATOM 243 C ALA A 32 10.423 15.525 -3.566 1.00 33.42 C ATOM 244 O ALA A 32 10.793 16.685 -3.390 1.00 31.15 O ATOM 245 CB ALA A 32 9.443 14.462 -1.525 1.00 14.35 C ATOM 0 H ALA A 32 8.369 13.089 -3.258 1.00 45.32 H new ATOM 0 HA ALA A 32 8.449 15.840 -2.824 1.00 2.30 H new ATOM 0 HB1 ALA A 32 9.913 15.240 -0.923 1.00 14.35 H new ATOM 0 HB2 ALA A 32 8.514 14.147 -1.050 1.00 14.35 H new ATOM 0 HB3 ALA A 32 10.117 13.609 -1.605 1.00 14.35 H new ATOM 251 N GLN A 33 11.092 14.657 -4.318 1.00 73.12 N ATOM 252 CA GLN A 33 12.329 15.028 -4.995 1.00 11.02 C ATOM 253 C GLN A 33 12.193 14.866 -6.505 1.00 62.41 C ATOM 254 O GLN A 33 13.184 14.566 -7.170 1.00 0.42 O ATOM 255 CB GLN A 33 13.491 14.177 -4.481 1.00 22.23 C ATOM 256 CG GLN A 33 14.828 14.900 -4.497 1.00 23.24 C ATOM 257 CD GLN A 33 15.970 14.026 -4.014 1.00 52.55 C ATOM 258 OE1 GLN A 33 15.815 13.245 -3.075 1.00 41.24 O ATOM 259 NE2 GLN A 33 17.125 14.154 -4.656 1.00 42.23 N ATOM 0 H GLN A 33 10.798 13.693 -4.474 1.00 73.12 H new ATOM 0 HA GLN A 33 12.532 16.077 -4.778 1.00 11.02 H new ATOM 0 HB2 GLN A 33 13.273 13.856 -3.462 1.00 22.23 H new ATOM 0 HB3 GLN A 33 13.567 13.276 -5.089 1.00 22.23 H new ATOM 0 HG2 GLN A 33 15.040 15.241 -5.510 1.00 23.24 H new ATOM 0 HG3 GLN A 33 14.764 15.788 -3.868 1.00 23.24 H new ATOM 0 HE21 GLN A 33 17.208 14.814 -5.429 1.00 42.23 H new ATOM 0 HE22 GLN A 33 17.929 13.592 -4.376 1.00 42.23 H new ATOM 268 N CYS A 34 10.984 15.063 -7.008 1.00 54.45 N ATOM 269 CA CYS A 34 10.736 14.935 -8.435 1.00 4.35 C ATOM 270 C CYS A 34 11.242 16.203 -9.126 1.00 11.35 C ATOM 271 O CYS A 34 10.871 17.332 -8.802 1.00 71.14 O ATOM 272 CB CYS A 34 9.258 14.674 -8.731 1.00 42.32 C ATOM 273 SG CYS A 34 9.042 14.235 -10.494 1.00 71.14 S ATOM 0 H CYS A 34 10.165 15.310 -6.453 1.00 54.45 H new ATOM 0 HA CYS A 34 11.274 14.071 -8.824 1.00 4.35 H new ATOM 0 HB2 CYS A 34 8.889 13.867 -8.099 1.00 42.32 H new ATOM 0 HB3 CYS A 34 8.669 15.560 -8.493 1.00 42.32 H new ATOM 0 HG CYS A 34 9.462 13.021 -10.693 1.00 71.14 H new ATOM 278 N PRO A 35 12.124 15.997 -10.115 1.00 33.42 N ATOM 279 CA PRO A 35 12.715 17.092 -10.890 1.00 22.54 C ATOM 280 C PRO A 35 11.700 17.769 -11.804 1.00 2.34 C ATOM 281 O PRO A 35 11.955 18.847 -12.341 1.00 1.55 O ATOM 282 CB PRO A 35 13.799 16.396 -11.717 1.00 31.51 C ATOM 283 CG PRO A 35 13.338 14.984 -11.834 1.00 31.31 C ATOM 284 CD PRO A 35 12.611 14.678 -10.554 1.00 12.13 C ATOM 0 HA PRO A 35 13.094 17.887 -10.248 1.00 22.54 H new ATOM 0 HB2 PRO A 35 13.908 16.860 -12.698 1.00 31.51 H new ATOM 0 HB3 PRO A 35 14.771 16.456 -11.227 1.00 31.51 H new ATOM 0 HG2 PRO A 35 12.682 14.858 -12.695 1.00 31.31 H new ATOM 0 HG3 PRO A 35 14.182 14.308 -11.975 1.00 31.31 H new ATOM 0 HD2 PRO A 35 11.790 13.980 -10.715 1.00 12.13 H new ATOM 0 HD3 PRO A 35 13.272 14.227 -9.814 1.00 12.13 H new ATOM 292 N LYS A 36 10.548 17.131 -11.976 1.00 72.15 N ATOM 293 CA LYS A 36 9.492 17.672 -12.824 1.00 43.33 C ATOM 294 C LYS A 36 8.450 18.410 -11.991 1.00 14.33 C ATOM 295 O LYS A 36 7.473 18.937 -12.524 1.00 34.33 O ATOM 296 CB LYS A 36 8.823 16.550 -13.620 1.00 71.33 C ATOM 297 CG LYS A 36 7.950 17.048 -14.759 1.00 14.34 C ATOM 298 CD LYS A 36 8.290 16.356 -16.067 1.00 63.34 C ATOM 299 CE LYS A 36 8.173 17.307 -17.248 1.00 45.23 C ATOM 300 NZ LYS A 36 6.794 17.329 -17.808 1.00 51.34 N ATOM 0 H LYS A 36 10.321 16.238 -11.539 1.00 72.15 H new ATOM 0 HA LYS A 36 9.945 18.380 -13.518 1.00 43.33 H new ATOM 0 HB2 LYS A 36 9.594 15.894 -14.024 1.00 71.33 H new ATOM 0 HB3 LYS A 36 8.215 15.949 -12.944 1.00 71.33 H new ATOM 0 HG2 LYS A 36 6.901 16.875 -14.517 1.00 14.34 H new ATOM 0 HG3 LYS A 36 8.078 18.125 -14.872 1.00 14.34 H new ATOM 0 HD2 LYS A 36 9.304 15.959 -16.017 1.00 63.34 H new ATOM 0 HD3 LYS A 36 7.623 15.507 -16.215 1.00 63.34 H new ATOM 0 HE2 LYS A 36 8.453 18.312 -16.934 1.00 45.23 H new ATOM 0 HE3 LYS A 36 8.876 17.008 -18.026 1.00 45.23 H new ATOM 0 HZ1 LYS A 36 6.756 17.989 -18.611 1.00 51.34 H new ATOM 0 HZ2 LYS A 36 6.535 16.375 -18.131 1.00 51.34 H new ATOM 0 HZ3 LYS A 36 6.126 17.638 -17.073 1.00 51.34 H new ATOM 314 N LYS A 37 8.664 18.446 -10.680 1.00 2.31 N ATOM 315 CA LYS A 37 7.745 19.122 -9.772 1.00 1.11 C ATOM 316 C LYS A 37 7.570 20.586 -10.165 1.00 30.42 C ATOM 317 O LYS A 37 8.466 21.405 -9.959 1.00 33.33 O ATOM 318 CB LYS A 37 8.256 19.027 -8.332 1.00 53.04 C ATOM 319 CG LYS A 37 7.737 17.812 -7.582 1.00 43.32 C ATOM 320 CD LYS A 37 6.870 18.215 -6.401 1.00 61.41 C ATOM 321 CE LYS A 37 5.397 18.252 -6.778 1.00 41.14 C ATOM 322 NZ LYS A 37 4.953 19.625 -7.145 1.00 44.45 N ATOM 0 H LYS A 37 9.467 18.014 -10.222 1.00 2.31 H new ATOM 0 HA LYS A 37 6.776 18.627 -9.841 1.00 1.11 H new ATOM 0 HB2 LYS A 37 9.346 18.999 -8.343 1.00 53.04 H new ATOM 0 HB3 LYS A 37 7.966 19.928 -7.792 1.00 53.04 H new ATOM 0 HG2 LYS A 37 7.160 17.183 -8.260 1.00 43.32 H new ATOM 0 HG3 LYS A 37 8.578 17.214 -7.230 1.00 43.32 H new ATOM 0 HD2 LYS A 37 7.019 17.512 -5.582 1.00 61.41 H new ATOM 0 HD3 LYS A 37 7.179 19.196 -6.039 1.00 61.41 H new ATOM 0 HE2 LYS A 37 5.219 17.577 -7.615 1.00 41.14 H new ATOM 0 HE3 LYS A 37 4.799 17.888 -5.943 1.00 41.14 H new ATOM 0 HZ1 LYS A 37 3.944 19.608 -7.395 1.00 44.45 H new ATOM 0 HZ2 LYS A 37 5.099 20.264 -6.338 1.00 44.45 H new ATOM 0 HZ3 LYS A 37 5.506 19.963 -7.958 1.00 44.45 H new ATOM 464 N ARG A 46 -1.837 27.300 -2.558 1.00 35.10 N ATOM 465 CA ARG A 46 -0.506 27.690 -2.112 1.00 5.13 C ATOM 466 C ARG A 46 0.250 28.412 -3.223 1.00 43.42 C ATOM 467 O ARG A 46 -0.247 28.476 -4.347 1.00 24.14 O ATOM 468 CB ARG A 46 0.284 26.461 -1.659 1.00 23.23 C ATOM 469 CG ARG A 46 1.329 26.765 -0.597 1.00 51.23 C ATOM 470 CD ARG A 46 1.594 25.556 0.287 1.00 54.45 C ATOM 471 NE ARG A 46 1.788 24.338 -0.496 1.00 11.54 N ATOM 472 CZ ARG A 46 1.654 23.115 0.004 1.00 71.00 C ATOM 473 NH1 ARG A 46 1.326 22.948 1.278 1.00 64.32 N ATOM 474 NH2 ARG A 46 1.847 22.056 -0.771 1.00 62.43 N ATOM 0 HA ARG A 46 -0.618 28.372 -1.269 1.00 5.13 H new ATOM 0 HB2 ARG A 46 -0.411 25.716 -1.270 1.00 23.23 H new ATOM 0 HB3 ARG A 46 0.776 26.017 -2.524 1.00 23.23 H new ATOM 0 HG2 ARG A 46 2.257 27.076 -1.077 1.00 51.23 H new ATOM 0 HG3 ARG A 46 0.992 27.600 0.018 1.00 51.23 H new ATOM 0 HD2 ARG A 46 2.478 25.740 0.897 1.00 54.45 H new ATOM 0 HD3 ARG A 46 0.758 25.417 0.972 1.00 54.45 H new ATOM 0 HE ARG A 46 2.040 24.432 -1.480 1.00 11.54 H new ATOM 0 HH11 ARG A 46 1.176 23.760 1.877 1.00 64.32 H new ATOM 0 HH12 ARG A 46 1.224 22.007 1.659 1.00 64.32 H new ATOM 0 HH21 ARG A 46 2.099 22.181 -1.752 1.00 62.43 H new ATOM 0 HH22 ARG A 46 1.744 21.117 -0.386 1.00 62.43 H new ATOM 488 N CYS A 47 1.421 28.935 -2.890 1.00 2.41 N ATOM 489 CA CYS A 47 2.228 29.646 -3.867 1.00 5.54 C ATOM 490 C CYS A 47 3.606 28.983 -3.926 1.00 11.11 C ATOM 491 O CYS A 47 4.357 28.952 -2.951 1.00 55.42 O ATOM 492 CB CYS A 47 2.327 31.138 -3.541 1.00 10.13 C ATOM 493 SG CYS A 47 3.250 32.007 -4.860 1.00 42.42 S ATOM 0 H CYS A 47 1.830 28.881 -1.957 1.00 2.41 H new ATOM 0 HA CYS A 47 1.754 29.585 -4.847 1.00 5.54 H new ATOM 0 HB2 CYS A 47 1.329 31.564 -3.443 1.00 10.13 H new ATOM 0 HB3 CYS A 47 2.828 31.277 -2.583 1.00 10.13 H new ATOM 0 HG CYS A 47 3.190 33.290 -4.658 1.00 42.42 H new ATOM 498 N GLN A 48 3.922 28.449 -5.101 1.00 41.12 N ATOM 499 CA GLN A 48 5.200 27.780 -5.317 1.00 14.21 C ATOM 500 C GLN A 48 6.221 28.739 -5.920 1.00 21.12 C ATOM 501 O GLN A 48 7.117 28.325 -6.657 1.00 1.12 O ATOM 502 CB GLN A 48 5.017 26.569 -6.233 1.00 32.21 C ATOM 503 CG GLN A 48 5.646 25.296 -5.691 1.00 21.32 C ATOM 504 CD GLN A 48 6.051 24.331 -6.788 1.00 54.44 C ATOM 505 OE1 GLN A 48 5.477 23.250 -6.923 1.00 51.34 O ATOM 506 NE2 GLN A 48 7.044 24.719 -7.581 1.00 34.45 N ATOM 0 H GLN A 48 3.311 28.466 -5.918 1.00 41.12 H new ATOM 0 HA GLN A 48 5.573 27.442 -4.350 1.00 14.21 H new ATOM 0 HB2 GLN A 48 3.952 26.400 -6.389 1.00 32.21 H new ATOM 0 HB3 GLN A 48 5.451 26.792 -7.208 1.00 32.21 H new ATOM 0 HG2 GLN A 48 6.523 25.553 -5.097 1.00 21.32 H new ATOM 0 HG3 GLN A 48 4.941 24.804 -5.022 1.00 21.32 H new ATOM 0 HE21 GLN A 48 7.491 25.624 -7.433 1.00 34.45 H new ATOM 0 HE22 GLN A 48 7.359 24.112 -8.338 1.00 34.45 H new ATOM 515 N LEU A 49 6.080 30.021 -5.603 1.00 5.24 N ATOM 516 CA LEU A 49 6.991 31.040 -6.113 1.00 62.03 C ATOM 517 C LEU A 49 7.569 31.874 -4.974 1.00 50.15 C ATOM 518 O LEU A 49 8.731 32.270 -5.048 1.00 2.23 O ATOM 519 CB LEU A 49 6.266 31.948 -7.109 1.00 22.44 C ATOM 520 CG LEU A 49 6.852 31.999 -8.520 1.00 72.21 C ATOM 521 CD1 LEU A 49 5.744 32.135 -9.553 1.00 40.40 C ATOM 522 CD2 LEU A 49 7.844 33.146 -8.645 1.00 20.24 C ATOM 0 H LEU A 49 5.344 30.380 -4.995 1.00 5.24 H new ATOM 0 HA LEU A 49 7.813 30.536 -6.622 1.00 62.03 H new ATOM 0 HB2 LEU A 49 5.229 31.621 -7.180 1.00 22.44 H new ATOM 0 HB3 LEU A 49 6.254 32.960 -6.705 1.00 22.44 H new ATOM 0 HG LEU A 49 7.382 31.065 -8.706 1.00 72.21 H new ATOM 0 HD11 LEU A 49 6.180 32.170 -10.552 1.00 40.40 H new ATOM 0 HD12 LEU A 49 5.072 31.280 -9.480 1.00 40.40 H new ATOM 0 HD13 LEU A 49 5.185 33.053 -9.369 1.00 40.40 H new ATOM 0 HD21 LEU A 49 8.251 33.167 -9.656 1.00 20.24 H new ATOM 0 HD22 LEU A 49 7.338 34.089 -8.438 1.00 20.24 H new ATOM 0 HD23 LEU A 49 8.655 33.005 -7.930 1.00 20.24 H new ATOM 534 N CYS A 50 6.756 32.118 -3.957 1.00 53.24 N ATOM 535 CA CYS A 50 7.199 32.900 -2.816 1.00 12.41 C ATOM 536 C CYS A 50 6.838 32.136 -1.541 1.00 0.04 C ATOM 537 O CYS A 50 6.856 32.671 -0.433 1.00 32.52 O ATOM 538 CB CYS A 50 6.598 34.308 -2.827 1.00 23.40 C ATOM 539 SG CYS A 50 4.879 34.259 -2.202 1.00 0.41 S ATOM 0 H CYS A 50 5.793 31.788 -3.900 1.00 53.24 H new ATOM 0 HA CYS A 50 8.279 33.037 -2.863 1.00 12.41 H new ATOM 0 HB2 CYS A 50 7.200 34.974 -2.209 1.00 23.40 H new ATOM 0 HB3 CYS A 50 6.614 34.711 -3.839 1.00 23.40 H new ATOM 0 HG CYS A 50 4.069 34.680 -3.127 1.00 0.41 H new ATOM 544 N ASN A 51 6.507 30.862 -1.724 1.00 25.20 N ATOM 545 CA ASN A 51 6.138 30.000 -0.607 1.00 72.22 C ATOM 546 C ASN A 51 4.923 30.556 0.130 1.00 24.33 C ATOM 547 O ASN A 51 4.678 30.217 1.287 1.00 32.21 O ATOM 548 CB ASN A 51 7.313 29.852 0.361 1.00 1.42 C ATOM 549 CG ASN A 51 8.211 28.683 0.007 1.00 72.40 C ATOM 550 OD1 ASN A 51 7.736 27.575 -0.246 1.00 54.40 O ATOM 551 ND2 ASN A 51 9.517 28.924 -0.012 1.00 74.33 N ATOM 0 H ASN A 51 6.487 30.404 -2.635 1.00 25.20 H new ATOM 0 HA ASN A 51 5.881 29.019 -1.007 1.00 72.22 H new ATOM 0 HB2 ASN A 51 7.900 30.771 0.359 1.00 1.42 H new ATOM 0 HB3 ASN A 51 6.931 29.720 1.373 1.00 1.42 H new ATOM 0 HD21 ASN A 51 10.170 28.176 -0.243 1.00 74.33 H new ATOM 0 HD22 ASN A 51 9.867 29.858 0.204 1.00 74.33 H new ATOM 558 N GLY A 52 4.166 31.412 -0.549 1.00 31.20 N ATOM 559 CA GLY A 52 2.986 32.001 0.057 1.00 60.31 C ATOM 560 C GLY A 52 1.912 30.973 0.353 1.00 21.24 C ATOM 561 O GLY A 52 1.887 29.900 -0.250 1.00 10.44 O ATOM 0 H GLY A 52 4.349 31.708 -1.508 1.00 31.20 H new ATOM 0 HA2 GLY A 52 3.269 32.503 0.982 1.00 60.31 H new ATOM 0 HA3 GLY A 52 2.581 32.763 -0.609 1.00 60.31 H new ATOM 565 N MET A 53 1.024 31.300 1.286 1.00 34.21 N ATOM 566 CA MET A 53 -0.057 30.396 1.662 1.00 74.14 C ATOM 567 C MET A 53 -1.413 31.078 1.512 1.00 54.23 C ATOM 568 O MET A 53 -1.851 31.812 2.397 1.00 41.22 O ATOM 569 CB MET A 53 0.128 29.915 3.102 1.00 3.00 C ATOM 570 CG MET A 53 1.362 29.049 3.299 1.00 35.43 C ATOM 571 SD MET A 53 1.286 28.067 4.810 1.00 45.11 S ATOM 572 CE MET A 53 0.602 26.535 4.184 1.00 32.25 C ATOM 0 H MET A 53 1.032 32.184 1.795 1.00 34.21 H new ATOM 0 HA MET A 53 -0.026 29.536 0.993 1.00 74.14 H new ATOM 0 HB2 MET A 53 0.193 30.781 3.760 1.00 3.00 H new ATOM 0 HB3 MET A 53 -0.754 29.351 3.404 1.00 3.00 H new ATOM 0 HG2 MET A 53 1.475 28.384 2.443 1.00 35.43 H new ATOM 0 HG3 MET A 53 2.247 29.685 3.327 1.00 35.43 H new ATOM 0 HE1 MET A 53 0.494 25.823 5.003 1.00 32.25 H new ATOM 0 HE2 MET A 53 -0.375 26.727 3.740 1.00 32.25 H new ATOM 0 HE3 MET A 53 1.269 26.121 3.428 1.00 32.25 H new ATOM 582 N GLY A 54 -2.074 30.831 0.385 1.00 73.13 N ATOM 583 CA GLY A 54 -3.373 31.430 0.140 1.00 75.40 C ATOM 584 C GLY A 54 -3.611 31.720 -1.329 1.00 22.42 C ATOM 585 O GLY A 54 -4.582 31.240 -1.915 1.00 22.01 O ATOM 0 H GLY A 54 -1.733 30.227 -0.363 1.00 73.13 H new ATOM 0 HA2 GLY A 54 -4.152 30.762 0.506 1.00 75.40 H new ATOM 0 HA3 GLY A 54 -3.455 32.357 0.708 1.00 75.40 H new ATOM 589 N HIS A 55 -2.723 32.508 -1.926 1.00 2.43 N ATOM 590 CA HIS A 55 -2.841 32.863 -3.336 1.00 30.04 C ATOM 591 C HIS A 55 -2.166 31.817 -4.217 1.00 71.43 C ATOM 592 O HIS A 55 -1.724 30.775 -3.734 1.00 10.53 O ATOM 593 CB HIS A 55 -2.223 34.238 -3.591 1.00 64.31 C ATOM 594 CG HIS A 55 -0.775 34.323 -3.216 1.00 31.51 C ATOM 595 ND1 HIS A 55 -0.340 34.406 -1.910 1.00 62.12 N ATOM 596 CD2 HIS A 55 0.339 34.335 -3.984 1.00 63.20 C ATOM 597 CE1 HIS A 55 0.980 34.468 -1.891 1.00 73.44 C ATOM 598 NE2 HIS A 55 1.417 34.426 -3.137 1.00 75.43 N ATOM 0 H HIS A 55 -1.914 32.913 -1.456 1.00 2.43 H new ATOM 0 HA HIS A 55 -3.901 32.897 -3.590 1.00 30.04 H new ATOM 0 HB2 HIS A 55 -2.332 34.486 -4.647 1.00 64.31 H new ATOM 0 HB3 HIS A 55 -2.780 34.988 -3.029 1.00 64.31 H new ATOM 0 HD1 HIS A 55 -0.943 34.418 -1.087 1.00 62.12 H new ATOM 0 HD2 HIS A 55 0.374 34.283 -5.062 1.00 63.20 H new ATOM 0 HE1 HIS A 55 1.597 34.541 -1.007 1.00 73.44 H new ATOM 606 N ASN A 56 -2.091 32.101 -5.513 1.00 54.15 N ATOM 607 CA ASN A 56 -1.472 31.184 -6.463 1.00 23.21 C ATOM 608 C ASN A 56 -0.266 31.831 -7.137 1.00 2.31 C ATOM 609 O ASN A 56 -0.202 33.052 -7.277 1.00 5.22 O ATOM 610 CB ASN A 56 -2.488 30.748 -7.520 1.00 61.32 C ATOM 611 CG ASN A 56 -2.288 29.309 -7.955 1.00 71.24 C ATOM 612 OD1 ASN A 56 -2.537 28.377 -7.190 1.00 60.04 O ATOM 613 ND2 ASN A 56 -1.836 29.122 -9.190 1.00 73.40 N ATOM 0 H ASN A 56 -2.451 32.959 -5.930 1.00 54.15 H new ATOM 0 HA ASN A 56 -1.131 30.307 -5.913 1.00 23.21 H new ATOM 0 HB2 ASN A 56 -3.496 30.868 -7.123 1.00 61.32 H new ATOM 0 HB3 ASN A 56 -2.408 31.402 -8.388 1.00 61.32 H new ATOM 0 HD21 ASN A 56 -1.682 28.176 -9.539 1.00 73.40 H new ATOM 0 HD22 ASN A 56 -1.643 29.924 -9.789 1.00 73.40 H new ATOM 620 N ALA A 57 0.687 31.004 -7.553 1.00 45.11 N ATOM 621 CA ALA A 57 1.890 31.495 -8.215 1.00 12.22 C ATOM 622 C ALA A 57 1.539 32.323 -9.447 1.00 23.23 C ATOM 623 O ALA A 57 2.163 33.350 -9.716 1.00 32.31 O ATOM 624 CB ALA A 57 2.794 30.333 -8.597 1.00 60.12 C ATOM 0 H ALA A 57 0.650 29.991 -7.443 1.00 45.11 H new ATOM 0 HA ALA A 57 2.423 32.140 -7.516 1.00 12.22 H new ATOM 0 HB1 ALA A 57 3.688 30.714 -9.090 1.00 60.12 H new ATOM 0 HB2 ALA A 57 3.081 29.785 -7.700 1.00 60.12 H new ATOM 0 HB3 ALA A 57 2.262 29.666 -9.275 1.00 60.12 H new ATOM 630 N LYS A 58 0.538 31.869 -10.193 1.00 51.21 N ATOM 631 CA LYS A 58 0.103 32.567 -11.397 1.00 41.30 C ATOM 632 C LYS A 58 -0.405 33.966 -11.061 1.00 71.25 C ATOM 633 O LYS A 58 -0.437 34.846 -11.921 1.00 11.34 O ATOM 634 CB LYS A 58 -0.995 31.770 -12.105 1.00 41.41 C ATOM 635 CG LYS A 58 -0.484 30.921 -13.256 1.00 21.32 C ATOM 636 CD LYS A 58 -0.352 31.733 -14.533 1.00 42.11 C ATOM 637 CE LYS A 58 1.084 32.179 -14.764 1.00 70.53 C ATOM 638 NZ LYS A 58 1.752 31.371 -15.823 1.00 14.14 N ATOM 0 H LYS A 58 0.012 31.020 -9.985 1.00 51.21 H new ATOM 0 HA LYS A 58 0.961 32.661 -12.063 1.00 41.30 H new ATOM 0 HB2 LYS A 58 -1.489 31.124 -11.379 1.00 41.41 H new ATOM 0 HB3 LYS A 58 -1.749 32.461 -12.481 1.00 41.41 H new ATOM 0 HG2 LYS A 58 0.484 30.495 -12.993 1.00 21.32 H new ATOM 0 HG3 LYS A 58 -1.165 30.086 -13.423 1.00 21.32 H new ATOM 0 HD2 LYS A 58 -0.690 31.137 -15.381 1.00 42.11 H new ATOM 0 HD3 LYS A 58 -1.001 32.607 -14.479 1.00 42.11 H new ATOM 0 HE2 LYS A 58 1.096 33.231 -15.048 1.00 70.53 H new ATOM 0 HE3 LYS A 58 1.645 32.093 -13.833 1.00 70.53 H new ATOM 0 HZ1 LYS A 58 2.728 31.705 -15.951 1.00 14.14 H new ATOM 0 HZ2 LYS A 58 1.763 30.370 -15.541 1.00 14.14 H new ATOM 0 HZ3 LYS A 58 1.231 31.473 -16.718 1.00 14.14 H new ATOM 652 N GLN A 59 -0.800 34.162 -9.808 1.00 4.14 N ATOM 653 CA GLN A 59 -1.305 35.454 -9.360 1.00 12.32 C ATOM 654 C GLN A 59 -0.409 36.044 -8.276 1.00 24.21 C ATOM 655 O GLN A 59 -0.849 36.931 -7.547 1.00 13.20 O ATOM 656 CB GLN A 59 -2.735 35.312 -8.834 1.00 43.12 C ATOM 657 CG GLN A 59 -3.605 36.529 -9.101 1.00 50.52 C ATOM 658 CD GLN A 59 -4.165 36.549 -10.510 1.00 33.33 C ATOM 659 OE1 GLN A 59 -3.678 37.277 -11.374 1.00 43.42 O ATOM 660 NE2 GLN A 59 -5.195 35.745 -10.748 1.00 54.54 N ATOM 0 H GLN A 59 -0.780 33.443 -9.085 1.00 4.14 H new ATOM 0 HA GLN A 59 -1.304 36.131 -10.214 1.00 12.32 H new ATOM 0 HB2 GLN A 59 -3.197 34.438 -9.293 1.00 43.12 H new ATOM 0 HB3 GLN A 59 -2.702 35.128 -7.760 1.00 43.12 H new ATOM 0 HG2 GLN A 59 -4.428 36.546 -8.387 1.00 50.52 H new ATOM 0 HG3 GLN A 59 -3.019 37.433 -8.934 1.00 50.52 H new ATOM 0 HE21 GLN A 59 -5.567 35.158 -10.001 1.00 54.54 H new ATOM 0 HE22 GLN A 59 -5.614 35.714 -11.677 1.00 54.54 H new ATOM 669 N CYS A 60 0.816 35.544 -8.194 1.00 13.12 N ATOM 670 CA CYS A 60 1.757 36.029 -7.199 1.00 12.23 C ATOM 671 C CYS A 60 2.461 37.264 -7.765 1.00 15.22 C ATOM 672 O CYS A 60 3.044 37.243 -8.848 1.00 64.04 O ATOM 673 CB CYS A 60 2.753 34.944 -6.786 1.00 30.24 C ATOM 674 SG CYS A 60 3.888 35.591 -5.504 1.00 72.20 S ATOM 0 H CYS A 60 1.178 34.808 -8.800 1.00 13.12 H new ATOM 0 HA CYS A 60 1.220 36.302 -6.290 1.00 12.23 H new ATOM 0 HB2 CYS A 60 2.218 34.074 -6.404 1.00 30.24 H new ATOM 0 HB3 CYS A 60 3.323 34.612 -7.654 1.00 30.24 H new ATOM 0 HG CYS A 60 4.728 34.661 -5.159 1.00 72.20 H new