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 56 ASN : amide:sc= -1.56 K(o=-1.6,f=-4.6!) USER MOD Set 1.2: A 59 GLN : amide:sc= 0 K(o=-1.6,f=-3) USER MOD Set 2.1: A 47 CYS SG : rot 171:sc= -0.0811 USER MOD Set 2.2: A 50 CYS SG : rot -61:sc= 0.219 USER MOD Set 2.3: A 55 HIS : no HE2:sc= -0.0558 K(o=0.36,f=-1.9!) USER MOD Set 2.4: A 60 CYS SG : rot 101:sc= 0.282 USER MOD Set 3.1: A 23 THR OG1 : rot -60:sc= -0.0349 USER MOD Set 3.2: A 31 GLN : amide:sc= 0 X(o=-0.035,f=-0.035) USER MOD Set 4.1: A 21 CYS SG : rot 158:sc= -0.108 USER MOD Set 4.2: A 24 CYS SG : rot -51:sc= -0.582 USER MOD Set 4.3: A 29 HIS : no HE2:sc= -2.68 X(o=-3.7,f=-3.9) USER MOD Set 4.4: A 34 CYS SG : rot 78:sc= -0.363 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.82 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) 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 X(o=0,f=-0.11) USER MOD Single : A 51 ASN : amide:sc= -0.0979 X(o=-0.098,f=0) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 9.437 1.785 -3.391 1.00 52.21 N ATOM 33 CA ALA A 17 9.506 2.589 -4.604 1.00 72.40 C ATOM 34 C ALA A 17 10.415 3.798 -4.411 1.00 4.12 C ATOM 35 O ALA A 17 10.498 4.670 -5.276 1.00 55.13 O ATOM 36 CB ALA A 17 8.113 3.036 -5.022 1.00 41.43 C ATOM 0 HA ALA A 17 9.930 1.971 -5.395 1.00 72.40 H new ATOM 0 HB1 ALA A 17 8.180 3.636 -5.930 1.00 41.43 H new ATOM 0 HB2 ALA A 17 7.491 2.161 -5.211 1.00 41.43 H new ATOM 0 HB3 ALA A 17 7.668 3.632 -4.225 1.00 41.43 H new ATOM 42 N ARG A 18 11.095 3.843 -3.270 1.00 75.41 N ATOM 43 CA ARG A 18 11.997 4.947 -2.962 1.00 65.53 C ATOM 44 C ARG A 18 13.169 4.980 -3.938 1.00 75.43 C ATOM 45 O ARG A 18 14.224 4.405 -3.678 1.00 4.31 O ATOM 46 CB ARG A 18 12.517 4.824 -1.529 1.00 71.43 C ATOM 47 CG ARG A 18 13.096 6.117 -0.977 1.00 55.22 C ATOM 48 CD ARG A 18 14.597 6.198 -1.205 1.00 43.41 C ATOM 49 NE ARG A 18 15.271 6.947 -0.148 1.00 43.10 N ATOM 50 CZ ARG A 18 16.590 7.091 -0.077 1.00 44.23 C ATOM 51 NH1 ARG A 18 17.371 6.540 -0.995 1.00 32.32 N ATOM 52 NH2 ARG A 18 17.130 7.787 0.916 1.00 51.44 N ATOM 0 H ARG A 18 11.039 3.129 -2.544 1.00 75.41 H new ATOM 0 HA ARG A 18 11.438 5.878 -3.060 1.00 65.53 H new ATOM 0 HB2 ARG A 18 11.703 4.496 -0.883 1.00 71.43 H new ATOM 0 HB3 ARG A 18 13.283 4.049 -1.495 1.00 71.43 H new ATOM 0 HG2 ARG A 18 12.608 6.968 -1.453 1.00 55.22 H new ATOM 0 HG3 ARG A 18 12.885 6.185 0.090 1.00 55.22 H new ATOM 0 HD2 ARG A 18 15.011 5.191 -1.256 1.00 43.41 H new ATOM 0 HD3 ARG A 18 14.793 6.672 -2.167 1.00 43.41 H new ATOM 0 HE ARG A 18 14.698 7.383 0.575 1.00 43.10 H new ATOM 0 HH11 ARG A 18 16.960 6.004 -1.759 1.00 32.32 H new ATOM 0 HH12 ARG A 18 18.383 6.652 -0.938 1.00 32.32 H new ATOM 0 HH21 ARG A 18 16.532 8.212 1.625 1.00 51.44 H new ATOM 0 HH22 ARG A 18 18.143 7.897 0.970 1.00 51.44 H new ATOM 66 N GLY A 19 12.975 5.659 -5.066 1.00 64.22 N ATOM 67 CA GLY A 19 14.024 5.754 -6.064 1.00 32.12 C ATOM 68 C GLY A 19 13.483 6.075 -7.443 1.00 2.22 C ATOM 69 O GLY A 19 14.226 6.515 -8.322 1.00 55.02 O ATOM 0 H GLY A 19 12.110 6.144 -5.305 1.00 64.22 H new ATOM 0 HA2 GLY A 19 14.735 6.525 -5.767 1.00 32.12 H new ATOM 0 HA3 GLY A 19 14.572 4.812 -6.102 1.00 32.12 H new ATOM 73 N LEU A 20 12.187 5.854 -7.635 1.00 4.24 N ATOM 74 CA LEU A 20 11.548 6.120 -8.920 1.00 43.05 C ATOM 75 C LEU A 20 10.559 7.276 -8.805 1.00 32.42 C ATOM 76 O LEU A 20 9.537 7.131 -8.135 1.00 20.23 O ATOM 77 CB LEU A 20 10.829 4.868 -9.423 1.00 33.13 C ATOM 78 CG LEU A 20 11.645 3.945 -10.330 1.00 14.11 C ATOM 79 CD1 LEU A 20 11.324 2.488 -10.036 1.00 31.24 C ATOM 80 CD2 LEU A 20 11.379 4.266 -11.794 1.00 64.33 C ATOM 0 H LEU A 20 11.558 5.492 -6.918 1.00 4.24 H new ATOM 0 HA LEU A 20 12.323 6.397 -9.634 1.00 43.05 H new ATOM 0 HB2 LEU A 20 10.495 4.293 -8.559 1.00 33.13 H new ATOM 0 HB3 LEU A 20 9.935 5.179 -9.964 1.00 33.13 H new ATOM 0 HG LEU A 20 12.703 4.111 -10.128 1.00 14.11 H new ATOM 0 HD11 LEU A 20 11.914 1.846 -10.691 1.00 31.24 H new ATOM 0 HD12 LEU A 20 11.565 2.265 -8.997 1.00 31.24 H new ATOM 0 HD13 LEU A 20 10.263 2.307 -10.210 1.00 31.24 H new ATOM 0 HD21 LEU A 20 11.967 3.600 -12.425 1.00 64.33 H new ATOM 0 HD22 LEU A 20 10.320 4.128 -12.010 1.00 64.33 H new ATOM 0 HD23 LEU A 20 11.659 5.300 -11.997 1.00 64.33 H new ATOM 92 N CYS A 21 10.879 8.386 -9.455 1.00 53.13 N ATOM 93 CA CYS A 21 10.011 9.550 -9.420 1.00 62.23 C ATOM 94 C CYS A 21 8.618 9.126 -9.889 1.00 31.42 C ATOM 95 O CYS A 21 8.455 8.361 -10.840 1.00 22.40 O ATOM 96 CB CYS A 21 10.572 10.700 -10.260 1.00 64.13 C ATOM 97 SG CYS A 21 9.420 12.122 -10.223 1.00 64.03 S ATOM 0 H CYS A 21 11.728 8.503 -10.009 1.00 53.13 H new ATOM 0 HA CYS A 21 9.949 9.930 -8.400 1.00 62.23 H new ATOM 0 HB2 CYS A 21 11.546 11.001 -9.875 1.00 64.13 H new ATOM 0 HB3 CYS A 21 10.723 10.370 -11.288 1.00 64.13 H new ATOM 0 HG CYS A 21 10.067 13.212 -10.509 1.00 64.03 H new ATOM 102 N TYR A 22 7.610 9.646 -9.198 1.00 4.21 N ATOM 103 CA TYR A 22 6.222 9.336 -9.520 1.00 3.23 C ATOM 104 C TYR A 22 5.544 10.521 -10.200 1.00 52.44 C ATOM 105 O TYR A 22 4.378 10.821 -9.937 1.00 42.20 O ATOM 106 CB TYR A 22 5.456 8.952 -8.254 1.00 74.13 C ATOM 107 CG TYR A 22 4.071 8.409 -8.526 1.00 51.53 C ATOM 108 CD1 TYR A 22 3.838 7.549 -9.592 1.00 54.21 C ATOM 109 CD2 TYR A 22 2.995 8.755 -7.716 1.00 32.44 C ATOM 110 CE1 TYR A 22 2.574 7.051 -9.845 1.00 22.43 C ATOM 111 CE2 TYR A 22 1.729 8.261 -7.961 1.00 2.52 C ATOM 112 CZ TYR A 22 1.524 7.409 -9.026 1.00 13.40 C ATOM 113 OH TYR A 22 0.263 6.915 -9.274 1.00 4.42 O ATOM 0 H TYR A 22 7.728 10.284 -8.411 1.00 4.21 H new ATOM 0 HA TYR A 22 6.215 8.492 -10.210 1.00 3.23 H new ATOM 0 HB2 TYR A 22 6.029 8.205 -7.705 1.00 74.13 H new ATOM 0 HB3 TYR A 22 5.374 9.827 -7.609 1.00 74.13 H new ATOM 0 HD1 TYR A 22 4.659 7.265 -10.234 1.00 54.21 H new ATOM 0 HD2 TYR A 22 3.152 9.422 -6.881 1.00 32.44 H new ATOM 0 HE1 TYR A 22 2.409 6.385 -10.679 1.00 22.43 H new ATOM 0 HE2 TYR A 22 0.904 8.540 -7.322 1.00 2.52 H new ATOM 0 HH TYR A 22 -0.362 7.263 -8.604 1.00 4.42 H new ATOM 123 N THR A 23 6.282 11.194 -11.077 1.00 12.20 N ATOM 124 CA THR A 23 5.754 12.347 -11.795 1.00 72.40 C ATOM 125 C THR A 23 6.213 12.347 -13.249 1.00 60.50 C ATOM 126 O THR A 23 5.386 12.522 -14.141 1.00 74.32 O ATOM 127 CB THR A 23 6.187 13.669 -11.133 1.00 45.23 C ATOM 128 OG1 THR A 23 5.631 13.761 -9.816 1.00 61.22 O ATOM 129 CG2 THR A 23 5.740 14.863 -11.962 1.00 1.40 C ATOM 0 H THR A 23 7.248 10.960 -11.307 1.00 12.20 H new ATOM 0 HA THR A 23 4.667 12.270 -11.759 1.00 72.40 H new ATOM 0 HB THR A 23 7.275 13.679 -11.070 1.00 45.23 H new ATOM 0 HG1 THR A 23 4.653 13.734 -9.871 1.00 61.22 H new ATOM 0 HG21 THR A 23 6.058 15.784 -11.474 1.00 1.40 H new ATOM 0 HG22 THR A 23 6.188 14.805 -12.954 1.00 1.40 H new ATOM 0 HG23 THR A 23 4.654 14.856 -12.053 1.00 1.40 H new ATOM 137 N CYS A 24 7.508 12.153 -13.454 1.00 52.50 N ATOM 138 CA CYS A 24 8.057 12.132 -14.799 1.00 25.12 C ATOM 139 C CYS A 24 8.491 10.700 -15.119 1.00 53.52 C ATOM 140 O CYS A 24 8.352 10.211 -16.238 1.00 32.45 O ATOM 141 CB CYS A 24 9.211 13.125 -14.954 1.00 45.35 C ATOM 142 SG CYS A 24 10.593 12.656 -13.848 1.00 34.23 S ATOM 0 H CYS A 24 8.192 12.009 -12.711 1.00 52.50 H new ATOM 0 HA CYS A 24 7.294 12.447 -15.511 1.00 25.12 H new ATOM 0 HB2 CYS A 24 9.552 13.140 -15.989 1.00 45.35 H new ATOM 0 HB3 CYS A 24 8.869 14.132 -14.716 1.00 45.35 H new ATOM 0 HG CYS A 24 10.144 12.489 -12.639 1.00 34.23 H new ATOM 147 N GLY A 25 9.024 10.033 -14.100 1.00 40.43 N ATOM 148 CA GLY A 25 9.477 8.664 -14.265 1.00 44.11 C ATOM 149 C GLY A 25 10.989 8.554 -14.290 1.00 31.32 C ATOM 150 O GLY A 25 11.543 7.675 -14.950 1.00 1.52 O ATOM 0 H GLY A 25 9.150 10.416 -13.163 1.00 40.43 H new ATOM 0 HA2 GLY A 25 9.085 8.054 -13.451 1.00 44.11 H new ATOM 0 HA3 GLY A 25 9.071 8.259 -15.192 1.00 44.11 H new ATOM 154 N SER A 26 11.659 9.449 -13.572 1.00 43.14 N ATOM 155 CA SER A 26 13.116 9.452 -13.520 1.00 42.30 C ATOM 156 C SER A 26 13.615 8.762 -12.253 1.00 32.23 C ATOM 157 O SER A 26 13.337 9.188 -11.133 1.00 43.00 O ATOM 158 CB SER A 26 13.646 10.886 -13.575 1.00 31.30 C ATOM 159 OG SER A 26 14.990 10.915 -14.026 1.00 64.11 O ATOM 0 H SER A 26 11.216 10.182 -13.018 1.00 43.14 H new ATOM 0 HA SER A 26 13.488 8.901 -14.384 1.00 42.30 H new ATOM 0 HB2 SER A 26 13.022 11.482 -14.241 1.00 31.30 H new ATOM 0 HB3 SER A 26 13.581 11.340 -12.586 1.00 31.30 H new ATOM 0 HG SER A 26 15.306 11.842 -14.054 1.00 64.11 H new ATOM 165 N PRO A 27 14.371 7.669 -12.436 1.00 22.40 N ATOM 166 CA PRO A 27 14.927 6.896 -11.320 1.00 35.33 C ATOM 167 C PRO A 27 16.024 7.652 -10.580 1.00 30.44 C ATOM 168 O PRO A 27 17.197 7.578 -10.946 1.00 10.20 O ATOM 169 CB PRO A 27 15.501 5.652 -12.003 1.00 12.43 C ATOM 170 CG PRO A 27 15.794 6.086 -13.397 1.00 34.34 C ATOM 171 CD PRO A 27 14.743 7.105 -13.744 1.00 40.51 C ATOM 0 HA PRO A 27 14.175 6.675 -10.562 1.00 35.33 H new ATOM 0 HB2 PRO A 27 16.403 5.304 -11.499 1.00 12.43 H new ATOM 0 HB3 PRO A 27 14.789 4.827 -11.987 1.00 12.43 H new ATOM 0 HG2 PRO A 27 16.793 6.516 -13.470 1.00 34.34 H new ATOM 0 HG3 PRO A 27 15.760 5.241 -14.084 1.00 34.34 H new ATOM 0 HD2 PRO A 27 15.131 7.870 -14.416 1.00 40.51 H new ATOM 0 HD3 PRO A 27 13.888 6.647 -14.242 1.00 40.51 H new ATOM 179 N GLY A 28 15.636 8.381 -9.539 1.00 5.01 N ATOM 180 CA GLY A 28 16.600 9.140 -8.763 1.00 30.13 C ATOM 181 C GLY A 28 15.939 10.122 -7.818 1.00 64.14 C ATOM 182 O GLY A 28 15.970 9.939 -6.600 1.00 52.31 O ATOM 0 H GLY A 28 14.671 8.460 -9.218 1.00 5.01 H new ATOM 0 HA2 GLY A 28 17.223 8.453 -8.190 1.00 30.13 H new ATOM 0 HA3 GLY A 28 17.261 9.681 -9.440 1.00 30.13 H new ATOM 186 N HIS A 29 15.340 11.169 -8.376 1.00 52.43 N ATOM 187 CA HIS A 29 14.668 12.184 -7.573 1.00 62.30 C ATOM 188 C HIS A 29 13.210 11.810 -7.330 1.00 3.12 C ATOM 189 O HIS A 29 12.703 10.844 -7.904 1.00 71.45 O ATOM 190 CB HIS A 29 14.749 13.546 -8.263 1.00 31.04 C ATOM 191 CG HIS A 29 13.941 13.628 -9.522 1.00 21.24 C ATOM 192 ND1 HIS A 29 14.507 13.653 -10.779 1.00 12.31 N ATOM 193 CD2 HIS A 29 12.603 13.689 -9.713 1.00 52.51 C ATOM 194 CE1 HIS A 29 13.551 13.728 -11.688 1.00 13.21 C ATOM 195 NE2 HIS A 29 12.386 13.750 -11.067 1.00 34.31 N ATOM 0 H HIS A 29 15.306 11.337 -9.382 1.00 52.43 H new ATOM 0 HA HIS A 29 15.174 12.242 -6.609 1.00 62.30 H new ATOM 0 HB2 HIS A 29 14.407 14.316 -7.571 1.00 31.04 H new ATOM 0 HB3 HIS A 29 15.791 13.765 -8.495 1.00 31.04 H new ATOM 0 HD1 HIS A 29 15.507 13.619 -10.976 1.00 12.31 H new ATOM 0 HD2 HIS A 29 11.846 13.690 -8.943 1.00 52.51 H new ATOM 0 HE1 HIS A 29 13.698 13.765 -12.757 1.00 13.21 H new ATOM 203 N TYR A 30 12.540 12.577 -6.477 1.00 23.12 N ATOM 204 CA TYR A 30 11.141 12.322 -6.157 1.00 73.44 C ATOM 205 C TYR A 30 10.250 13.445 -6.680 1.00 2.33 C ATOM 206 O TYR A 30 10.739 14.460 -7.173 1.00 63.41 O ATOM 207 CB TYR A 30 10.961 12.177 -4.645 1.00 62.22 C ATOM 208 CG TYR A 30 10.557 10.785 -4.215 1.00 44.32 C ATOM 209 CD1 TYR A 30 11.406 9.702 -4.408 1.00 34.54 C ATOM 210 CD2 TYR A 30 9.326 10.552 -3.614 1.00 44.30 C ATOM 211 CE1 TYR A 30 11.042 8.429 -4.018 1.00 11.24 C ATOM 212 CE2 TYR A 30 8.954 9.282 -3.218 1.00 52.31 C ATOM 213 CZ TYR A 30 9.814 8.224 -3.423 1.00 64.24 C ATOM 214 OH TYR A 30 9.447 6.957 -3.031 1.00 34.12 O ATOM 0 H TYR A 30 12.943 13.380 -5.995 1.00 23.12 H new ATOM 0 HA TYR A 30 10.847 11.392 -6.643 1.00 73.44 H new ATOM 0 HB2 TYR A 30 11.894 12.445 -4.149 1.00 62.22 H new ATOM 0 HB3 TYR A 30 10.205 12.886 -4.308 1.00 62.22 H new ATOM 0 HD1 TYR A 30 12.369 9.859 -4.872 1.00 34.54 H new ATOM 0 HD2 TYR A 30 8.649 11.378 -3.454 1.00 44.30 H new ATOM 0 HE1 TYR A 30 11.714 7.599 -4.178 1.00 11.24 H new ATOM 0 HE2 TYR A 30 7.994 9.119 -2.750 1.00 52.31 H new ATOM 0 HH TYR A 30 8.554 6.985 -2.628 1.00 34.12 H new ATOM 224 N GLN A 31 8.940 13.251 -6.569 1.00 15.22 N ATOM 225 CA GLN A 31 7.979 14.246 -7.032 1.00 10.22 C ATOM 226 C GLN A 31 8.318 15.627 -6.480 1.00 41.03 C ATOM 227 O GLN A 31 8.239 16.627 -7.192 1.00 61.42 O ATOM 228 CB GLN A 31 6.562 13.850 -6.614 1.00 11.33 C ATOM 229 CG GLN A 31 5.527 14.933 -6.872 1.00 30.33 C ATOM 230 CD GLN A 31 4.105 14.424 -6.743 1.00 55.21 C ATOM 231 OE1 GLN A 31 3.713 13.901 -5.700 1.00 73.34 O ATOM 232 NE2 GLN A 31 3.324 14.574 -7.806 1.00 74.32 N ATOM 0 H GLN A 31 8.520 12.415 -6.163 1.00 15.22 H new ATOM 0 HA GLN A 31 8.031 14.287 -8.120 1.00 10.22 H new ATOM 0 HB2 GLN A 31 6.273 12.947 -7.151 1.00 11.33 H new ATOM 0 HB3 GLN A 31 6.561 13.603 -5.552 1.00 11.33 H new ATOM 0 HG2 GLN A 31 5.681 15.752 -6.169 1.00 30.33 H new ATOM 0 HG3 GLN A 31 5.674 15.340 -7.873 1.00 30.33 H new ATOM 0 HE21 GLN A 31 3.691 15.013 -8.650 1.00 74.32 H new ATOM 0 HE22 GLN A 31 2.357 14.250 -7.778 1.00 74.32 H new ATOM 241 N ALA A 32 8.694 15.674 -5.206 1.00 0.43 N ATOM 242 CA ALA A 32 9.045 16.932 -4.559 1.00 3.00 C ATOM 243 C ALA A 32 10.234 17.592 -5.250 1.00 11.24 C ATOM 244 O ALA A 32 10.359 18.816 -5.255 1.00 3.50 O ATOM 245 CB ALA A 32 9.352 16.700 -3.086 1.00 15.22 C ATOM 0 H ALA A 32 8.763 14.855 -4.602 1.00 0.43 H new ATOM 0 HA ALA A 32 8.191 17.604 -4.640 1.00 3.00 H new ATOM 0 HB1 ALA A 32 9.613 17.648 -2.615 1.00 15.22 H new ATOM 0 HB2 ALA A 32 8.475 16.279 -2.594 1.00 15.22 H new ATOM 0 HB3 ALA A 32 10.188 16.007 -2.993 1.00 15.22 H new ATOM 251 N GLN A 33 11.103 16.772 -5.834 1.00 55.24 N ATOM 252 CA GLN A 33 12.281 17.278 -6.527 1.00 22.33 C ATOM 253 C GLN A 33 12.152 17.082 -8.034 1.00 2.34 C ATOM 254 O GLN A 33 13.160 17.135 -8.737 1.00 21.32 O ATOM 255 CB GLN A 33 13.541 16.575 -6.016 1.00 52.05 C ATOM 256 CG GLN A 33 14.086 17.167 -4.727 1.00 42.35 C ATOM 257 CD GLN A 33 13.953 16.223 -3.549 1.00 4.23 C ATOM 258 OE1 GLN A 33 14.695 15.246 -3.434 1.00 62.11 O ATOM 259 NE2 GLN A 33 13.004 16.507 -2.664 1.00 10.44 N ATOM 0 H GLN A 33 11.013 15.756 -5.841 1.00 55.24 H new ATOM 0 HA GLN A 33 12.361 18.346 -6.323 1.00 22.33 H new ATOM 0 HB2 GLN A 33 13.319 15.520 -5.856 1.00 52.05 H new ATOM 0 HB3 GLN A 33 14.312 16.626 -6.784 1.00 52.05 H new ATOM 0 HG2 GLN A 33 15.136 17.424 -4.865 1.00 42.35 H new ATOM 0 HG3 GLN A 33 13.558 18.094 -4.506 1.00 42.35 H new ATOM 0 HE21 GLN A 33 12.411 17.326 -2.797 1.00 10.44 H new ATOM 0 HE22 GLN A 33 12.868 15.906 -1.851 1.00 10.44 H new ATOM 268 N CYS A 34 10.929 16.862 -8.493 1.00 40.44 N ATOM 269 CA CYS A 34 10.685 16.661 -9.911 1.00 22.22 C ATOM 270 C CYS A 34 10.794 18.016 -10.614 1.00 52.30 C ATOM 271 O CYS A 34 10.118 18.991 -10.288 1.00 73.23 O ATOM 272 CB CYS A 34 9.333 15.993 -10.164 1.00 3.44 C ATOM 273 SG CYS A 34 9.205 15.483 -11.917 1.00 51.21 S ATOM 0 H CYS A 34 10.095 16.818 -7.907 1.00 40.44 H new ATOM 0 HA CYS A 34 11.433 15.981 -10.318 1.00 22.22 H new ATOM 0 HB2 CYS A 34 9.220 15.125 -9.515 1.00 3.44 H new ATOM 0 HB3 CYS A 34 8.526 16.683 -9.917 1.00 3.44 H new ATOM 0 HG CYS A 34 9.892 14.395 -12.104 1.00 51.21 H new ATOM 278 N PRO A 35 11.682 18.065 -11.617 1.00 23.44 N ATOM 279 CA PRO A 35 11.921 19.278 -12.405 1.00 14.33 C ATOM 280 C PRO A 35 10.739 19.627 -13.304 1.00 62.54 C ATOM 281 O PRO A 35 10.669 20.727 -13.853 1.00 13.45 O ATOM 282 CB PRO A 35 13.146 18.917 -13.249 1.00 64.53 C ATOM 283 CG PRO A 35 13.110 17.432 -13.354 1.00 31.00 C ATOM 284 CD PRO A 35 12.522 16.939 -12.060 1.00 33.04 C ATOM 0 HA PRO A 35 12.065 20.154 -11.772 1.00 14.33 H new ATOM 0 HB2 PRO A 35 13.101 19.385 -14.233 1.00 64.53 H new ATOM 0 HB3 PRO A 35 14.067 19.258 -12.776 1.00 64.53 H new ATOM 0 HG2 PRO A 35 12.505 17.115 -14.203 1.00 31.00 H new ATOM 0 HG3 PRO A 35 14.110 17.027 -13.507 1.00 31.00 H new ATOM 0 HD2 PRO A 35 11.935 16.032 -12.205 1.00 33.04 H new ATOM 0 HD3 PRO A 35 13.297 16.704 -11.330 1.00 33.04 H new ATOM 292 N LYS A 36 9.814 18.686 -13.448 1.00 13.54 N ATOM 293 CA LYS A 36 8.634 18.894 -14.279 1.00 14.01 C ATOM 294 C LYS A 36 7.431 19.289 -13.427 1.00 23.14 C ATOM 295 O LYS A 36 6.335 19.504 -13.944 1.00 61.41 O ATOM 296 CB LYS A 36 8.314 17.626 -15.075 1.00 72.03 C ATOM 297 CG LYS A 36 7.722 17.902 -16.445 1.00 13.04 C ATOM 298 CD LYS A 36 7.995 16.760 -17.410 1.00 34.34 C ATOM 299 CE LYS A 36 7.317 16.991 -18.753 1.00 33.54 C ATOM 300 NZ LYS A 36 6.121 16.122 -18.927 1.00 55.00 N ATOM 0 H LYS A 36 9.858 17.771 -13.000 1.00 13.54 H new ATOM 0 HA LYS A 36 8.849 19.707 -14.973 1.00 14.01 H new ATOM 0 HB2 LYS A 36 9.226 17.042 -15.194 1.00 72.03 H new ATOM 0 HB3 LYS A 36 7.616 17.015 -14.503 1.00 72.03 H new ATOM 0 HG2 LYS A 36 6.646 18.054 -16.354 1.00 13.04 H new ATOM 0 HG3 LYS A 36 8.141 18.825 -16.844 1.00 13.04 H new ATOM 0 HD2 LYS A 36 9.070 16.656 -17.557 1.00 34.34 H new ATOM 0 HD3 LYS A 36 7.640 15.824 -16.978 1.00 34.34 H new ATOM 0 HE2 LYS A 36 7.021 18.037 -18.835 1.00 33.54 H new ATOM 0 HE3 LYS A 36 8.027 16.797 -19.557 1.00 33.54 H new ATOM 0 HZ1 LYS A 36 5.688 16.309 -19.854 1.00 55.00 H new ATOM 0 HZ2 LYS A 36 6.407 15.123 -18.874 1.00 55.00 H new ATOM 0 HZ3 LYS A 36 5.432 16.325 -18.175 1.00 55.00 H new ATOM 314 N LYS A 37 7.644 19.382 -12.119 1.00 42.21 N ATOM 315 CA LYS A 37 6.580 19.753 -11.195 1.00 74.35 C ATOM 316 C LYS A 37 6.495 21.269 -11.042 1.00 14.44 C ATOM 317 O LYS A 37 7.401 21.899 -10.501 1.00 64.23 O ATOM 318 CB LYS A 37 6.813 19.106 -9.828 1.00 45.40 C ATOM 319 CG LYS A 37 5.676 18.206 -9.378 1.00 14.45 C ATOM 320 CD LYS A 37 4.514 19.012 -8.820 1.00 4.11 C ATOM 321 CE LYS A 37 3.540 18.129 -8.055 1.00 60.32 C ATOM 322 NZ LYS A 37 2.581 18.931 -7.248 1.00 75.43 N ATOM 0 H LYS A 37 8.545 19.205 -11.675 1.00 42.21 H new ATOM 0 HA LYS A 37 5.637 19.392 -11.605 1.00 74.35 H new ATOM 0 HB2 LYS A 37 7.734 18.524 -9.864 1.00 45.40 H new ATOM 0 HB3 LYS A 37 6.960 19.890 -9.085 1.00 45.40 H new ATOM 0 HG2 LYS A 37 5.332 17.605 -10.219 1.00 14.45 H new ATOM 0 HG3 LYS A 37 6.038 17.513 -8.618 1.00 14.45 H new ATOM 0 HD2 LYS A 37 4.894 19.792 -8.161 1.00 4.11 H new ATOM 0 HD3 LYS A 37 3.991 19.511 -9.636 1.00 4.11 H new ATOM 0 HE2 LYS A 37 2.989 17.503 -8.757 1.00 60.32 H new ATOM 0 HE3 LYS A 37 4.096 17.459 -7.399 1.00 60.32 H new ATOM 0 HZ1 LYS A 37 1.934 18.293 -6.742 1.00 75.43 H new ATOM 0 HZ2 LYS A 37 3.105 19.510 -6.561 1.00 75.43 H new ATOM 0 HZ3 LYS A 37 2.033 19.552 -7.877 1.00 75.43 H new ATOM 464 N ARG A 46 4.585 34.548 -12.521 1.00 23.34 N ATOM 465 CA ARG A 46 5.548 33.804 -11.718 1.00 42.12 C ATOM 466 C ARG A 46 6.860 34.572 -11.591 1.00 33.55 C ATOM 467 O ARG A 46 7.022 35.600 -12.247 1.00 21.12 O ATOM 468 CB ARG A 46 5.807 32.430 -12.338 1.00 1.50 C ATOM 469 CG ARG A 46 6.212 31.370 -11.325 1.00 71.52 C ATOM 470 CD ARG A 46 5.975 29.967 -11.861 1.00 63.52 C ATOM 471 NE ARG A 46 7.050 29.534 -12.749 1.00 12.44 N ATOM 472 CZ ARG A 46 6.971 28.459 -13.528 1.00 60.35 C ATOM 473 NH1 ARG A 46 5.874 27.716 -13.527 1.00 4.10 N ATOM 474 NH2 ARG A 46 7.991 28.129 -14.310 1.00 42.45 N ATOM 0 HA ARG A 46 5.127 33.672 -10.721 1.00 42.12 H new ATOM 0 HB2 ARG A 46 4.907 32.100 -12.857 1.00 1.50 H new ATOM 0 HB3 ARG A 46 6.592 32.522 -13.089 1.00 1.50 H new ATOM 0 HG2 ARG A 46 7.265 31.491 -11.072 1.00 71.52 H new ATOM 0 HG3 ARG A 46 5.645 31.509 -10.405 1.00 71.52 H new ATOM 0 HD2 ARG A 46 5.890 29.270 -11.028 1.00 63.52 H new ATOM 0 HD3 ARG A 46 5.027 29.939 -12.398 1.00 63.52 H new ATOM 0 HE ARG A 46 7.908 30.086 -12.773 1.00 12.44 H new ATOM 0 HH11 ARG A 46 5.088 27.968 -12.928 1.00 4.10 H new ATOM 0 HH12 ARG A 46 5.816 26.892 -14.125 1.00 4.10 H new ATOM 0 HH21 ARG A 46 8.836 28.700 -14.314 1.00 42.45 H new ATOM 0 HH22 ARG A 46 7.930 27.304 -14.907 1.00 42.45 H new ATOM 488 N CYS A 47 7.758 34.063 -10.760 1.00 21.12 N ATOM 489 CA CYS A 47 9.043 34.710 -10.559 1.00 40.14 C ATOM 490 C CYS A 47 10.145 33.698 -10.877 1.00 21.52 C ATOM 491 O CYS A 47 10.286 32.662 -10.229 1.00 70.31 O ATOM 492 CB CYS A 47 9.178 35.273 -9.143 1.00 73.23 C ATOM 493 SG CYS A 47 10.753 36.190 -8.982 1.00 61.45 S ATOM 0 H CYS A 47 7.621 33.210 -10.218 1.00 21.12 H new ATOM 0 HA CYS A 47 9.131 35.565 -11.229 1.00 40.14 H new ATOM 0 HB2 CYS A 47 8.339 35.933 -8.924 1.00 73.23 H new ATOM 0 HB3 CYS A 47 9.144 34.462 -8.415 1.00 73.23 H new ATOM 0 HG CYS A 47 10.773 36.823 -7.847 1.00 61.45 H new ATOM 498 N GLN A 48 10.930 34.025 -11.900 1.00 54.41 N ATOM 499 CA GLN A 48 12.025 33.163 -12.327 1.00 61.32 C ATOM 500 C GLN A 48 13.341 33.597 -11.687 1.00 11.40 C ATOM 501 O GLN A 48 14.415 33.402 -12.257 1.00 70.11 O ATOM 502 CB GLN A 48 12.156 33.185 -13.851 1.00 53.33 C ATOM 503 CG GLN A 48 12.234 31.801 -14.475 1.00 30.53 C ATOM 504 CD GLN A 48 12.844 31.821 -15.862 1.00 24.25 C ATOM 505 OE1 GLN A 48 13.947 32.333 -16.061 1.00 32.01 O ATOM 506 NE2 GLN A 48 12.131 31.261 -16.832 1.00 60.13 N ATOM 0 H GLN A 48 10.827 34.880 -12.447 1.00 54.41 H new ATOM 0 HA GLN A 48 11.801 32.147 -12.003 1.00 61.32 H new ATOM 0 HB2 GLN A 48 11.303 33.717 -14.273 1.00 53.33 H new ATOM 0 HB3 GLN A 48 13.049 33.748 -14.122 1.00 53.33 H new ATOM 0 HG2 GLN A 48 12.825 31.149 -13.832 1.00 30.53 H new ATOM 0 HG3 GLN A 48 11.233 31.374 -14.529 1.00 30.53 H new ATOM 0 HE21 GLN A 48 11.222 30.848 -16.624 1.00 60.13 H new ATOM 0 HE22 GLN A 48 12.492 31.244 -17.786 1.00 60.13 H new ATOM 515 N LEU A 49 13.249 34.184 -10.499 1.00 72.32 N ATOM 516 CA LEU A 49 14.432 34.646 -9.780 1.00 14.35 C ATOM 517 C LEU A 49 14.473 34.066 -8.371 1.00 1.44 C ATOM 518 O LEU A 49 15.558 33.761 -7.877 1.00 51.00 O ATOM 519 CB LEU A 49 14.449 36.174 -9.717 1.00 62.15 C ATOM 520 CG LEU A 49 15.637 36.861 -10.392 1.00 44.10 C ATOM 521 CD1 LEU A 49 15.184 38.117 -11.120 1.00 20.21 C ATOM 522 CD2 LEU A 49 16.712 37.195 -9.368 1.00 3.35 C ATOM 0 H LEU A 49 12.368 34.351 -10.013 1.00 72.32 H new ATOM 0 HA LEU A 49 15.314 34.301 -10.320 1.00 14.35 H new ATOM 0 HB2 LEU A 49 13.532 36.547 -10.174 1.00 62.15 H new ATOM 0 HB3 LEU A 49 14.428 36.475 -8.669 1.00 62.15 H new ATOM 0 HG LEU A 49 16.061 36.174 -11.124 1.00 44.10 H new ATOM 0 HD11 LEU A 49 16.043 38.592 -11.594 1.00 20.21 H new ATOM 0 HD12 LEU A 49 14.450 37.852 -11.881 1.00 20.21 H new ATOM 0 HD13 LEU A 49 14.734 38.808 -10.407 1.00 20.21 H new ATOM 0 HD21 LEU A 49 17.550 37.683 -9.866 1.00 3.35 H new ATOM 0 HD22 LEU A 49 16.299 37.863 -8.612 1.00 3.35 H new ATOM 0 HD23 LEU A 49 17.058 36.278 -8.891 1.00 3.35 H new ATOM 534 N CYS A 50 13.305 33.924 -7.762 1.00 33.10 N ATOM 535 CA CYS A 50 13.222 33.380 -6.418 1.00 62.22 C ATOM 536 C CYS A 50 12.166 32.273 -6.411 1.00 34.12 C ATOM 537 O CYS A 50 11.706 31.817 -5.365 1.00 35.41 O ATOM 538 CB CYS A 50 12.917 34.467 -5.384 1.00 12.52 C ATOM 539 SG CYS A 50 11.128 34.852 -5.392 1.00 43.00 S ATOM 0 H CYS A 50 12.407 34.177 -8.176 1.00 33.10 H new ATOM 0 HA CYS A 50 14.187 32.961 -6.133 1.00 62.22 H new ATOM 0 HB2 CYS A 50 13.221 34.133 -4.392 1.00 12.52 H new ATOM 0 HB3 CYS A 50 13.492 35.365 -5.608 1.00 12.52 H new ATOM 0 HG CYS A 50 10.784 35.292 -6.566 1.00 43.00 H new ATOM 544 N ASN A 51 11.790 31.848 -7.613 1.00 62.32 N ATOM 545 CA ASN A 51 10.792 30.798 -7.775 1.00 33.33 C ATOM 546 C ASN A 51 9.463 31.209 -7.147 1.00 61.42 C ATOM 547 O ASN A 51 8.622 30.365 -6.840 1.00 61.14 O ATOM 548 CB ASN A 51 11.285 29.495 -7.144 1.00 22.25 C ATOM 549 CG ASN A 51 10.981 28.284 -8.006 1.00 52.22 C ATOM 550 OD1 ASN A 51 10.272 27.370 -7.584 1.00 63.55 O ATOM 551 ND2 ASN A 51 11.517 28.273 -9.221 1.00 62.03 N ATOM 0 H ASN A 51 12.162 32.215 -8.489 1.00 62.32 H new ATOM 0 HA ASN A 51 10.636 30.641 -8.842 1.00 33.33 H new ATOM 0 HB2 ASN A 51 12.360 29.559 -6.978 1.00 22.25 H new ATOM 0 HB3 ASN A 51 10.819 29.368 -6.167 1.00 22.25 H new ATOM 0 HD21 ASN A 51 11.347 27.485 -9.846 1.00 62.03 H new ATOM 0 HD22 ASN A 51 12.098 29.052 -9.529 1.00 62.03 H new ATOM 558 N GLY A 52 9.282 32.513 -6.958 1.00 30.22 N ATOM 559 CA GLY A 52 8.055 33.014 -6.367 1.00 5.24 C ATOM 560 C GLY A 52 6.846 32.767 -7.247 1.00 75.42 C ATOM 561 O GLY A 52 6.980 32.558 -8.452 1.00 13.03 O ATOM 0 H GLY A 52 9.963 33.231 -7.204 1.00 30.22 H new ATOM 0 HA2 GLY A 52 7.900 32.537 -5.399 1.00 5.24 H new ATOM 0 HA3 GLY A 52 8.154 34.084 -6.183 1.00 5.24 H new ATOM 565 N MET A 53 5.662 32.790 -6.644 1.00 71.20 N ATOM 566 CA MET A 53 4.424 32.566 -7.382 1.00 74.24 C ATOM 567 C MET A 53 3.437 33.705 -7.145 1.00 45.21 C ATOM 568 O MET A 53 2.716 33.716 -6.147 1.00 35.22 O ATOM 569 CB MET A 53 3.793 31.235 -6.970 1.00 12.21 C ATOM 570 CG MET A 53 4.397 30.032 -7.677 1.00 61.11 C ATOM 571 SD MET A 53 4.321 28.531 -6.682 1.00 43.44 S ATOM 572 CE MET A 53 2.688 27.928 -7.103 1.00 14.32 C ATOM 0 H MET A 53 5.534 32.961 -5.647 1.00 71.20 H new ATOM 0 HA MET A 53 4.665 32.532 -8.445 1.00 74.24 H new ATOM 0 HB2 MET A 53 3.904 31.107 -5.893 1.00 12.21 H new ATOM 0 HB3 MET A 53 2.724 31.269 -7.178 1.00 12.21 H new ATOM 0 HG2 MET A 53 3.871 29.867 -8.618 1.00 61.11 H new ATOM 0 HG3 MET A 53 5.436 30.246 -7.926 1.00 61.11 H new ATOM 0 HE1 MET A 53 2.493 27.001 -6.564 1.00 14.32 H new ATOM 0 HE2 MET A 53 1.942 28.673 -6.825 1.00 14.32 H new ATOM 0 HE3 MET A 53 2.634 27.743 -8.176 1.00 14.32 H new ATOM 582 N GLY A 54 3.411 34.662 -8.067 1.00 75.21 N ATOM 583 CA GLY A 54 2.508 35.792 -7.939 1.00 24.04 C ATOM 584 C GLY A 54 3.079 37.060 -8.542 1.00 52.32 C ATOM 585 O GLY A 54 2.464 37.671 -9.417 1.00 33.11 O ATOM 0 H GLY A 54 3.999 34.676 -8.900 1.00 75.21 H new ATOM 0 HA2 GLY A 54 1.562 35.555 -8.427 1.00 24.04 H new ATOM 0 HA3 GLY A 54 2.289 35.961 -6.885 1.00 24.04 H new ATOM 589 N HIS A 55 4.256 37.459 -8.072 1.00 32.55 N ATOM 590 CA HIS A 55 4.909 38.665 -8.571 1.00 60.13 C ATOM 591 C HIS A 55 5.761 38.354 -9.796 1.00 32.23 C ATOM 592 O HIS A 55 5.750 37.234 -10.305 1.00 71.10 O ATOM 593 CB HIS A 55 5.776 39.290 -7.477 1.00 50.33 C ATOM 594 CG HIS A 55 6.823 38.364 -6.940 1.00 51.40 C ATOM 595 ND1 HIS A 55 6.538 37.322 -6.082 1.00 35.33 N ATOM 596 CD2 HIS A 55 8.160 38.324 -7.145 1.00 70.23 C ATOM 597 CE1 HIS A 55 7.655 36.684 -5.781 1.00 11.33 C ATOM 598 NE2 HIS A 55 8.654 37.272 -6.413 1.00 31.22 N ATOM 0 H HIS A 55 4.777 36.966 -7.347 1.00 32.55 H new ATOM 0 HA HIS A 55 4.134 39.375 -8.861 1.00 60.13 H new ATOM 0 HB2 HIS A 55 6.261 40.182 -7.874 1.00 50.33 H new ATOM 0 HB3 HIS A 55 5.135 39.614 -6.657 1.00 50.33 H new ATOM 0 HD1 HIS A 55 5.610 37.082 -5.734 1.00 35.33 H new ATOM 0 HD2 HIS A 55 8.732 38.995 -7.769 1.00 70.23 H new ATOM 0 HE1 HIS A 55 7.737 35.827 -5.129 1.00 11.33 H new ATOM 606 N ASN A 56 6.500 39.354 -10.267 1.00 64.20 N ATOM 607 CA ASN A 56 7.357 39.187 -11.434 1.00 22.32 C ATOM 608 C ASN A 56 8.823 39.406 -11.069 1.00 53.22 C ATOM 609 O ASN A 56 9.140 40.198 -10.183 1.00 63.22 O ATOM 610 CB ASN A 56 6.946 40.162 -12.539 1.00 33.13 C ATOM 611 CG ASN A 56 7.011 41.609 -12.089 1.00 2.14 C ATOM 612 OD1 ASN A 56 7.961 42.326 -12.404 1.00 22.43 O ATOM 613 ND2 ASN A 56 6.000 42.044 -11.347 1.00 13.54 N ATOM 0 H ASN A 56 6.522 40.288 -9.858 1.00 64.20 H new ATOM 0 HA ASN A 56 7.239 38.166 -11.796 1.00 22.32 H new ATOM 0 HB2 ASN A 56 7.597 40.024 -13.402 1.00 33.13 H new ATOM 0 HB3 ASN A 56 5.932 39.931 -12.864 1.00 33.13 H new ATOM 0 HD21 ASN A 56 5.990 43.008 -11.014 1.00 13.54 H new ATOM 0 HD22 ASN A 56 5.233 41.414 -11.110 1.00 13.54 H new ATOM 620 N ALA A 57 9.711 38.697 -11.759 1.00 44.32 N ATOM 621 CA ALA A 57 11.142 38.815 -11.508 1.00 31.24 C ATOM 622 C ALA A 57 11.593 40.270 -11.577 1.00 1.11 C ATOM 623 O ALA A 57 12.328 40.745 -10.710 1.00 34.14 O ATOM 624 CB ALA A 57 11.923 37.971 -12.504 1.00 31.12 C ATOM 0 H ALA A 57 9.465 38.036 -12.495 1.00 44.32 H new ATOM 0 HA ALA A 57 11.341 38.447 -10.501 1.00 31.24 H new ATOM 0 HB1 ALA A 57 12.990 38.068 -12.305 1.00 31.12 H new ATOM 0 HB2 ALA A 57 11.629 36.926 -12.405 1.00 31.12 H new ATOM 0 HB3 ALA A 57 11.710 38.313 -13.517 1.00 31.12 H new ATOM 630 N LYS A 58 11.150 40.974 -12.613 1.00 2.14 N ATOM 631 CA LYS A 58 11.508 42.376 -12.796 1.00 15.30 C ATOM 632 C LYS A 58 11.181 43.188 -11.546 1.00 13.24 C ATOM 633 O LYS A 58 11.814 44.207 -11.276 1.00 71.13 O ATOM 634 CB LYS A 58 10.769 42.959 -14.003 1.00 4.40 C ATOM 635 CG LYS A 58 11.565 44.012 -14.752 1.00 73.31 C ATOM 636 CD LYS A 58 11.433 45.379 -14.101 1.00 1.14 C ATOM 637 CE LYS A 58 12.794 45.973 -13.773 1.00 62.44 C ATOM 638 NZ LYS A 58 12.808 47.453 -13.939 1.00 23.12 N ATOM 0 H LYS A 58 10.542 40.596 -13.340 1.00 2.14 H new ATOM 0 HA LYS A 58 12.582 42.431 -12.974 1.00 15.30 H new ATOM 0 HB2 LYS A 58 10.516 42.151 -14.689 1.00 4.40 H new ATOM 0 HB3 LYS A 58 9.829 43.397 -13.666 1.00 4.40 H new ATOM 0 HG2 LYS A 58 12.615 43.722 -14.782 1.00 73.31 H new ATOM 0 HG3 LYS A 58 11.219 44.065 -15.784 1.00 73.31 H new ATOM 0 HD2 LYS A 58 10.893 46.051 -14.768 1.00 1.14 H new ATOM 0 HD3 LYS A 58 10.843 45.293 -13.189 1.00 1.14 H new ATOM 0 HE2 LYS A 58 13.063 45.720 -12.747 1.00 62.44 H new ATOM 0 HE3 LYS A 58 13.550 45.528 -14.420 1.00 62.44 H new ATOM 0 HZ1 LYS A 58 13.753 47.820 -13.706 1.00 23.12 H new ATOM 0 HZ2 LYS A 58 12.576 47.694 -14.924 1.00 23.12 H new ATOM 0 HZ3 LYS A 58 12.105 47.880 -13.303 1.00 23.12 H new ATOM 652 N GLN A 59 10.190 42.727 -10.789 1.00 0.11 N ATOM 653 CA GLN A 59 9.780 43.411 -9.568 1.00 30.41 C ATOM 654 C GLN A 59 10.400 42.750 -8.341 1.00 73.55 C ATOM 655 O GLN A 59 10.436 43.370 -7.278 1.00 3.24 O ATOM 656 CB GLN A 59 8.255 43.414 -9.446 1.00 25.12 C ATOM 657 CG GLN A 59 7.726 44.444 -8.463 1.00 52.42 C ATOM 658 CD GLN A 59 6.362 44.078 -7.913 1.00 54.31 C ATOM 659 OE1 GLN A 59 5.416 43.850 -8.668 1.00 54.43 O ATOM 660 NE2 GLN A 59 6.252 44.020 -6.591 1.00 53.21 N ATOM 0 H GLN A 59 9.657 41.883 -11.000 1.00 0.11 H new ATOM 0 HA GLN A 59 10.134 44.441 -9.622 1.00 30.41 H new ATOM 0 HB2 GLN A 59 7.821 43.604 -10.427 1.00 25.12 H new ATOM 0 HB3 GLN A 59 7.922 42.424 -9.136 1.00 25.12 H new ATOM 0 HG2 GLN A 59 8.430 44.548 -7.638 1.00 52.42 H new ATOM 0 HG3 GLN A 59 7.666 45.414 -8.956 1.00 52.42 H new ATOM 0 HE21 GLN A 59 7.062 44.216 -6.003 1.00 53.21 H new ATOM 0 HE22 GLN A 59 5.358 43.779 -6.164 1.00 53.21 H new ATOM 669 N CYS A 60 10.869 41.523 -8.511 1.00 43.14 N ATOM 670 CA CYS A 60 11.480 40.797 -7.411 1.00 10.04 C ATOM 671 C CYS A 60 12.779 41.508 -7.028 1.00 74.32 C ATOM 672 O CYS A 60 13.782 41.465 -7.741 1.00 42.24 O ATOM 673 CB CYS A 60 11.718 39.328 -7.766 1.00 2.21 C ATOM 674 SG CYS A 60 12.042 38.361 -6.247 1.00 62.40 S ATOM 0 H CYS A 60 10.838 41.013 -9.394 1.00 43.14 H new ATOM 0 HA CYS A 60 10.804 40.792 -6.556 1.00 10.04 H new ATOM 0 HB2 CYS A 60 10.848 38.925 -8.285 1.00 2.21 H new ATOM 0 HB3 CYS A 60 12.564 39.243 -8.448 1.00 2.21 H new ATOM 0 HG CYS A 60 10.961 37.729 -5.896 1.00 62.40 H new