USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=13 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 0:sc= -0.164 USER MOD Set 1.2: A 50 CYS SG : rot -62:sc= 0.481 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.206 K(o=0.37,f=-1.6!) USER MOD Set 1.4: A 60 CYS SG : rot 143:sc= 0.264 USER MOD Set 2.1: A 23 THR OG1 : rot -124:sc= -0.107 USER MOD Set 2.2: A 31 GLN :FLIP amide:sc= -0.063 F(o=-2.2,f=-0.17) USER MOD Set 3.1: A 21 CYS SG : rot 40:sc= -0.0372 USER MOD Set 3.2: A 24 CYS SG : rot -52:sc= -1.03 USER MOD Set 3.3: A 29 HIS :FLIP no HD1:sc= -2.63 F(o=-4.8,f=-3.8) USER MOD Set 3.4: A 34 CYS SG : rot 102:sc= -0.147 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= -0.0987 USER MOD Single : A 33 GLN : amide:sc= -0.299 X(o=-0.3,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) USER MOD Single : A 51 ASN : amide:sc= -0.0113 X(o=-0.011,f=-0.19) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.0656 X(o=-0.066,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 8.345 1.153 -3.343 1.00 41.31 N ATOM 33 CA ALA A 17 8.852 1.446 -4.678 1.00 44.10 C ATOM 34 C ALA A 17 9.952 2.501 -4.629 1.00 61.23 C ATOM 35 O ALA A 17 10.241 3.158 -5.629 1.00 11.41 O ATOM 36 CB ALA A 17 7.719 1.905 -5.584 1.00 14.21 C ATOM 0 HA ALA A 17 9.281 0.530 -5.085 1.00 44.10 H new ATOM 0 HB1 ALA A 17 8.112 2.120 -6.578 1.00 14.21 H new ATOM 0 HB2 ALA A 17 6.967 1.119 -5.654 1.00 14.21 H new ATOM 0 HB3 ALA A 17 7.265 2.805 -5.171 1.00 14.21 H new ATOM 42 N ARG A 18 10.562 2.658 -3.458 1.00 35.42 N ATOM 43 CA ARG A 18 11.629 3.635 -3.278 1.00 33.40 C ATOM 44 C ARG A 18 12.667 3.516 -4.390 1.00 63.42 C ATOM 45 O ARG A 18 13.140 2.423 -4.699 1.00 20.04 O ATOM 46 CB ARG A 18 12.300 3.445 -1.917 1.00 43.34 C ATOM 47 CG ARG A 18 11.952 4.529 -0.910 1.00 64.25 C ATOM 48 CD ARG A 18 13.202 5.127 -0.282 1.00 64.32 C ATOM 49 NE ARG A 18 14.081 4.101 0.274 1.00 33.14 N ATOM 50 CZ ARG A 18 13.805 3.421 1.381 1.00 44.34 C ATOM 51 NH1 ARG A 18 12.682 3.655 2.047 1.00 65.35 N ATOM 52 NH2 ARG A 18 14.655 2.502 1.825 1.00 73.14 N ATOM 0 H ARG A 18 10.335 2.121 -2.621 1.00 35.42 H new ATOM 0 HA ARG A 18 11.187 4.631 -3.321 1.00 33.40 H new ATOM 0 HB2 ARG A 18 12.010 2.476 -1.510 1.00 43.34 H new ATOM 0 HB3 ARG A 18 13.381 3.422 -2.054 1.00 43.34 H new ATOM 0 HG2 ARG A 18 11.379 5.315 -1.403 1.00 64.25 H new ATOM 0 HG3 ARG A 18 11.315 4.112 -0.130 1.00 64.25 H new ATOM 0 HD2 ARG A 18 13.745 5.702 -1.032 1.00 64.32 H new ATOM 0 HD3 ARG A 18 12.914 5.823 0.506 1.00 64.32 H new ATOM 0 HE ARG A 18 14.953 3.896 -0.214 1.00 33.14 H new ATOM 0 HH11 ARG A 18 12.026 4.360 1.709 1.00 65.35 H new ATOM 0 HH12 ARG A 18 12.474 3.130 2.897 1.00 65.35 H new ATOM 0 HH21 ARG A 18 15.520 2.319 1.316 1.00 73.14 H new ATOM 0 HH22 ARG A 18 14.443 1.980 2.675 1.00 73.14 H new ATOM 66 N GLY A 19 13.020 4.651 -4.988 1.00 2.14 N ATOM 67 CA GLY A 19 13.999 4.652 -6.059 1.00 34.33 C ATOM 68 C GLY A 19 13.376 4.924 -7.414 1.00 2.22 C ATOM 69 O GLY A 19 14.027 5.469 -8.306 1.00 3.45 O ATOM 0 H GLY A 19 12.645 5.569 -4.749 1.00 2.14 H new ATOM 0 HA2 GLY A 19 14.757 5.407 -5.853 1.00 34.33 H new ATOM 0 HA3 GLY A 19 14.507 3.688 -6.083 1.00 34.33 H new ATOM 73 N LEU A 20 12.113 4.542 -7.570 1.00 70.04 N ATOM 74 CA LEU A 20 11.401 4.746 -8.827 1.00 64.32 C ATOM 75 C LEU A 20 10.305 5.793 -8.669 1.00 33.11 C ATOM 76 O LEU A 20 9.401 5.601 -7.856 1.00 4.03 O ATOM 77 CB LEU A 20 10.797 3.428 -9.314 1.00 44.21 C ATOM 78 CG LEU A 20 11.579 2.692 -10.402 1.00 64.24 C ATOM 79 CD1 LEU A 20 11.693 1.212 -10.071 1.00 55.12 C ATOM 80 CD2 LEU A 20 10.918 2.887 -11.758 1.00 22.14 C ATOM 0 H LEU A 20 11.561 4.089 -6.842 1.00 70.04 H new ATOM 0 HA LEU A 20 12.117 5.106 -9.566 1.00 64.32 H new ATOM 0 HB2 LEU A 20 10.691 2.762 -8.458 1.00 44.21 H new ATOM 0 HB3 LEU A 20 9.793 3.628 -9.689 1.00 44.21 H new ATOM 0 HG LEU A 20 12.584 3.111 -10.446 1.00 64.24 H new ATOM 0 HD11 LEU A 20 12.253 0.705 -10.857 1.00 55.12 H new ATOM 0 HD12 LEU A 20 12.212 1.091 -9.120 1.00 55.12 H new ATOM 0 HD13 LEU A 20 10.696 0.778 -9.998 1.00 55.12 H new ATOM 0 HD21 LEU A 20 11.488 2.356 -12.520 1.00 22.14 H new ATOM 0 HD22 LEU A 20 9.901 2.495 -11.727 1.00 22.14 H new ATOM 0 HD23 LEU A 20 10.890 3.949 -12.000 1.00 22.14 H new ATOM 92 N CYS A 21 10.404 6.866 -9.441 1.00 44.43 N ATOM 93 CA CYS A 21 9.415 7.928 -9.377 1.00 54.50 C ATOM 94 C CYS A 21 8.094 7.387 -9.928 1.00 10.04 C ATOM 95 O CYS A 21 8.057 6.508 -10.789 1.00 20.00 O ATOM 96 CB CYS A 21 9.877 9.178 -10.127 1.00 21.55 C ATOM 97 SG CYS A 21 8.714 10.558 -9.823 1.00 40.13 S ATOM 0 H CYS A 21 11.154 7.022 -10.114 1.00 44.43 H new ATOM 0 HA CYS A 21 9.276 8.237 -8.341 1.00 54.50 H new ATOM 0 HB2 CYS A 21 10.879 9.458 -9.801 1.00 21.55 H new ATOM 0 HB3 CYS A 21 9.936 8.970 -11.195 1.00 21.55 H new ATOM 0 HG CYS A 21 8.341 10.545 -8.578 1.00 40.13 H new ATOM 102 N TYR A 22 7.001 7.937 -9.408 1.00 61.22 N ATOM 103 CA TYR A 22 5.666 7.528 -9.828 1.00 74.25 C ATOM 104 C TYR A 22 4.943 8.672 -10.532 1.00 10.42 C ATOM 105 O TYR A 22 4.041 8.448 -11.341 1.00 73.12 O ATOM 106 CB TYR A 22 4.851 7.060 -8.621 1.00 3.01 C ATOM 107 CG TYR A 22 3.360 7.247 -8.789 1.00 1.31 C ATOM 108 CD1 TYR A 22 2.653 6.525 -9.744 1.00 33.20 C ATOM 109 CD2 TYR A 22 2.658 8.144 -7.994 1.00 61.23 C ATOM 110 CE1 TYR A 22 1.290 6.694 -9.901 1.00 42.45 C ATOM 111 CE2 TYR A 22 1.296 8.317 -8.144 1.00 43.34 C ATOM 112 CZ TYR A 22 0.617 7.590 -9.099 1.00 54.23 C ATOM 113 OH TYR A 22 -0.740 7.760 -9.251 1.00 22.35 O ATOM 0 H TYR A 22 7.014 8.667 -8.695 1.00 61.22 H new ATOM 0 HA TYR A 22 5.770 6.701 -10.531 1.00 74.25 H new ATOM 0 HB2 TYR A 22 5.058 6.005 -8.440 1.00 3.01 H new ATOM 0 HB3 TYR A 22 5.180 7.606 -7.737 1.00 3.01 H new ATOM 0 HD1 TYR A 22 3.177 5.821 -10.373 1.00 33.20 H new ATOM 0 HD2 TYR A 22 3.186 8.716 -7.246 1.00 61.23 H new ATOM 0 HE1 TYR A 22 0.755 6.127 -10.648 1.00 42.45 H new ATOM 0 HE2 TYR A 22 0.766 9.018 -7.517 1.00 43.34 H new ATOM 0 HH TYR A 22 -1.060 8.427 -8.608 1.00 22.35 H new ATOM 123 N THR A 23 5.345 9.899 -10.220 1.00 34.01 N ATOM 124 CA THR A 23 4.736 11.079 -10.821 1.00 21.24 C ATOM 125 C THR A 23 4.993 11.125 -12.323 1.00 32.22 C ATOM 126 O THR A 23 4.070 11.416 -13.082 1.00 1.14 O ATOM 127 CB THR A 23 5.269 12.374 -10.180 1.00 21.42 C ATOM 128 OG1 THR A 23 4.969 12.388 -8.780 1.00 65.43 O ATOM 129 CG2 THR A 23 4.658 13.598 -10.846 1.00 72.22 C ATOM 0 H THR A 23 6.090 10.102 -9.554 1.00 34.01 H new ATOM 0 HA THR A 23 3.663 11.008 -10.641 1.00 21.24 H new ATOM 0 HB THR A 23 6.350 12.404 -10.320 1.00 21.42 H new ATOM 0 HG1 THR A 23 4.468 13.201 -8.561 1.00 65.43 H new ATOM 0 HG21 THR A 23 5.049 14.501 -10.377 1.00 72.22 H new ATOM 0 HG22 THR A 23 4.912 13.601 -11.906 1.00 72.22 H new ATOM 0 HG23 THR A 23 3.574 13.571 -10.733 1.00 72.22 H new ATOM 137 N CYS A 24 6.226 10.841 -12.715 1.00 31.02 N ATOM 138 CA CYS A 24 6.586 10.854 -14.123 1.00 34.14 C ATOM 139 C CYS A 24 6.902 9.420 -14.550 1.00 5.02 C ATOM 140 O CYS A 24 6.578 8.980 -15.653 1.00 31.04 O ATOM 141 CB CYS A 24 7.753 11.803 -14.400 1.00 32.13 C ATOM 142 SG CYS A 24 9.268 11.189 -13.577 1.00 32.22 S ATOM 0 H CYS A 24 6.989 10.600 -12.082 1.00 31.02 H new ATOM 0 HA CYS A 24 5.750 11.232 -14.712 1.00 34.14 H new ATOM 0 HB2 CYS A 24 7.920 11.884 -15.474 1.00 32.13 H new ATOM 0 HB3 CYS A 24 7.513 12.803 -14.039 1.00 32.13 H new ATOM 0 HG CYS A 24 9.016 10.954 -12.324 1.00 32.22 H new ATOM 147 N GLY A 25 7.550 8.693 -13.644 1.00 22.34 N ATOM 148 CA GLY A 25 7.913 7.315 -13.920 1.00 23.51 C ATOM 149 C GLY A 25 9.378 7.162 -14.279 1.00 11.04 C ATOM 150 O GLY A 25 9.737 6.325 -15.106 1.00 62.21 O ATOM 0 H GLY A 25 7.830 9.034 -12.724 1.00 22.34 H new ATOM 0 HA2 GLY A 25 7.690 6.702 -13.047 1.00 23.51 H new ATOM 0 HA3 GLY A 25 7.300 6.938 -14.739 1.00 23.51 H new ATOM 154 N SER A 26 10.226 7.976 -13.658 1.00 43.52 N ATOM 155 CA SER A 26 11.659 7.930 -13.921 1.00 73.45 C ATOM 156 C SER A 26 12.384 7.122 -12.848 1.00 2.14 C ATOM 157 O SER A 26 12.342 7.441 -11.660 1.00 1.25 O ATOM 158 CB SER A 26 12.233 9.348 -13.981 1.00 63.32 C ATOM 159 OG SER A 26 13.484 9.364 -14.647 1.00 2.02 O ATOM 0 H SER A 26 9.945 8.675 -12.970 1.00 43.52 H new ATOM 0 HA SER A 26 11.811 7.442 -14.884 1.00 73.45 H new ATOM 0 HB2 SER A 26 11.534 10.005 -14.498 1.00 63.32 H new ATOM 0 HB3 SER A 26 12.350 9.739 -12.970 1.00 63.32 H new ATOM 0 HG SER A 26 13.829 10.281 -14.674 1.00 2.02 H new ATOM 165 N PRO A 27 13.065 6.050 -13.277 1.00 2.54 N ATOM 166 CA PRO A 27 13.813 5.173 -12.371 1.00 10.45 C ATOM 167 C PRO A 27 15.051 5.852 -11.797 1.00 1.34 C ATOM 168 O PRO A 27 16.126 5.809 -12.394 1.00 72.35 O ATOM 169 CB PRO A 27 14.213 3.997 -13.265 1.00 44.24 C ATOM 170 CG PRO A 27 14.234 4.560 -14.644 1.00 61.21 C ATOM 171 CD PRO A 27 13.159 5.610 -14.679 1.00 42.21 C ATOM 0 HA PRO A 27 13.221 4.884 -11.503 1.00 10.45 H new ATOM 0 HB2 PRO A 27 15.189 3.600 -12.984 1.00 44.24 H new ATOM 0 HB3 PRO A 27 13.500 3.177 -13.183 1.00 44.24 H new ATOM 0 HG2 PRO A 27 15.208 4.991 -14.875 1.00 61.21 H new ATOM 0 HG3 PRO A 27 14.045 3.784 -15.385 1.00 61.21 H new ATOM 0 HD2 PRO A 27 13.424 6.434 -15.342 1.00 42.21 H new ATOM 0 HD3 PRO A 27 12.213 5.204 -15.037 1.00 42.21 H new ATOM 179 N GLY A 28 14.893 6.478 -10.635 1.00 1.43 N ATOM 180 CA GLY A 28 16.007 7.157 -10.000 1.00 53.23 C ATOM 181 C GLY A 28 15.563 8.075 -8.879 1.00 70.25 C ATOM 182 O GLY A 28 15.839 7.814 -7.707 1.00 71.11 O ATOM 0 H GLY A 28 14.013 6.527 -10.122 1.00 1.43 H new ATOM 0 HA2 GLY A 28 16.703 6.416 -9.605 1.00 53.23 H new ATOM 0 HA3 GLY A 28 16.549 7.737 -10.747 1.00 53.23 H new ATOM 186 N HIS A 29 14.875 9.155 -9.237 1.00 60.25 N ATOM 187 CA HIS A 29 14.394 10.116 -8.251 1.00 12.04 C ATOM 188 C HIS A 29 12.984 9.760 -7.788 1.00 22.44 C ATOM 189 O HIS A 29 12.458 8.701 -8.130 1.00 53.11 O ATOM 190 CB HIS A 29 14.410 11.529 -8.836 1.00 52.40 C ATOM 191 CG HIS A 29 13.391 11.743 -9.913 1.00 73.34 C ATOM 192 ND1 HIS A 29 12.043 11.846 -9.849 1.00 12.01 N flip ATOM 193 CD2 HIS A 29 13.722 11.876 -11.245 1.00 44.33 C flip ATOM 194 CE1 HIS A 29 11.588 12.038 -11.130 1.00 73.32 C flip ATOM 195 NE2 HIS A 29 12.621 12.053 -11.954 1.00 21.43 N flip ATOM 0 H HIS A 29 14.638 9.386 -10.202 1.00 60.25 H new ATOM 0 HA HIS A 29 15.060 10.080 -7.389 1.00 12.04 H new ATOM 0 HB2 HIS A 29 14.236 12.247 -8.035 1.00 52.40 H new ATOM 0 HB3 HIS A 29 15.401 11.735 -9.239 1.00 52.40 H new ATOM 0 HD2 HIS A 29 14.724 11.841 -11.646 1.00 44.33 H new ATOM 0 HE1 HIS A 29 10.554 12.157 -11.418 1.00 73.32 H new ATOM 0 HE2 HIS A 29 12.576 12.180 -12.965 1.00 21.43 H new ATOM 203 N TYR A 30 12.379 10.652 -7.012 1.00 51.43 N ATOM 204 CA TYR A 30 11.032 10.429 -6.500 1.00 62.20 C ATOM 205 C TYR A 30 10.178 11.685 -6.652 1.00 61.13 C ATOM 206 O TYR A 30 10.659 12.724 -7.103 1.00 1.13 O ATOM 207 CB TYR A 30 11.084 10.010 -5.030 1.00 62.04 C ATOM 208 CG TYR A 30 10.400 8.691 -4.751 1.00 43.14 C ATOM 209 CD1 TYR A 30 10.870 7.510 -5.314 1.00 65.20 C ATOM 210 CD2 TYR A 30 9.285 8.625 -3.926 1.00 2.25 C ATOM 211 CE1 TYR A 30 10.248 6.303 -5.064 1.00 63.11 C ATOM 212 CE2 TYR A 30 8.657 7.421 -3.669 1.00 64.42 C ATOM 213 CZ TYR A 30 9.143 6.263 -4.240 1.00 15.41 C ATOM 214 OH TYR A 30 8.520 5.062 -3.987 1.00 11.32 O ATOM 0 H TYR A 30 12.799 11.536 -6.724 1.00 51.43 H new ATOM 0 HA TYR A 30 10.577 9.628 -7.083 1.00 62.20 H new ATOM 0 HB2 TYR A 30 12.126 9.943 -4.717 1.00 62.04 H new ATOM 0 HB3 TYR A 30 10.618 10.786 -4.423 1.00 62.04 H new ATOM 0 HD1 TYR A 30 11.737 7.537 -5.958 1.00 65.20 H new ATOM 0 HD2 TYR A 30 8.902 9.530 -3.478 1.00 2.25 H new ATOM 0 HE1 TYR A 30 10.625 5.395 -5.511 1.00 63.11 H new ATOM 0 HE2 TYR A 30 7.791 7.387 -3.025 1.00 64.42 H new ATOM 0 HH TYR A 30 7.759 5.208 -3.387 1.00 11.32 H new ATOM 224 N GLN A 31 8.909 11.579 -6.272 1.00 54.21 N ATOM 225 CA GLN A 31 7.987 12.704 -6.365 1.00 25.31 C ATOM 226 C GLN A 31 8.584 13.952 -5.723 1.00 72.15 C ATOM 227 O GLN A 31 8.508 15.047 -6.281 1.00 51.43 O ATOM 228 CB GLN A 31 6.657 12.359 -5.695 1.00 1.52 C ATOM 229 CG GLN A 31 5.698 13.535 -5.601 1.00 61.22 C ATOM 230 CD GLN A 31 4.308 13.198 -6.103 1.00 63.14 C ATOM 231 OE1 GLN A 31 3.765 14.054 -6.961 1.00 61.41 O flip ATOM 232 NE2 GLN A 31 3.729 12.179 -5.725 1.00 55.01 N flip ATOM 0 H GLN A 31 8.496 10.725 -5.897 1.00 54.21 H new ATOM 0 HA GLN A 31 7.811 12.909 -7.421 1.00 25.31 H new ATOM 0 HB2 GLN A 31 6.178 11.554 -6.252 1.00 1.52 H new ATOM 0 HB3 GLN A 31 6.853 11.980 -4.692 1.00 1.52 H new ATOM 0 HG2 GLN A 31 5.635 13.865 -4.564 1.00 61.22 H new ATOM 0 HG3 GLN A 31 6.096 14.370 -6.178 1.00 61.22 H new ATOM 0 HE21 GLN A 31 4.184 11.549 -5.064 1.00 55.01 H new ATOM 0 HE22 GLN A 31 2.794 11.965 -6.073 1.00 55.01 H new ATOM 241 N ALA A 32 9.178 13.780 -4.547 1.00 52.42 N ATOM 242 CA ALA A 32 9.790 14.891 -3.829 1.00 1.01 C ATOM 243 C ALA A 32 10.838 15.589 -4.688 1.00 23.40 C ATOM 244 O ALA A 32 11.118 16.773 -4.503 1.00 11.12 O ATOM 245 CB ALA A 32 10.411 14.402 -2.529 1.00 62.21 C ATOM 0 H ALA A 32 9.248 12.881 -4.071 1.00 52.42 H new ATOM 0 HA ALA A 32 9.009 15.614 -3.596 1.00 1.01 H new ATOM 0 HB1 ALA A 32 10.864 15.243 -2.004 1.00 62.21 H new ATOM 0 HB2 ALA A 32 9.639 13.956 -1.902 1.00 62.21 H new ATOM 0 HB3 ALA A 32 11.175 13.657 -2.749 1.00 62.21 H new ATOM 251 N GLN A 33 11.415 14.847 -5.629 1.00 71.44 N ATOM 252 CA GLN A 33 12.434 15.396 -6.516 1.00 40.25 C ATOM 253 C GLN A 33 12.049 15.195 -7.977 1.00 11.13 C ATOM 254 O GLN A 33 12.934 15.034 -8.817 1.00 14.22 O ATOM 255 CB GLN A 33 13.789 14.741 -6.238 1.00 15.11 C ATOM 256 CG GLN A 33 14.474 15.267 -4.988 1.00 35.12 C ATOM 257 CD GLN A 33 14.933 14.157 -4.062 1.00 34.45 C ATOM 258 OE1 GLN A 33 16.120 13.840 -3.996 1.00 63.12 O ATOM 259 NE2 GLN A 33 13.990 13.560 -3.341 1.00 21.14 N ATOM 0 H GLN A 33 11.194 13.865 -5.796 1.00 71.44 H new ATOM 0 HA GLN A 33 12.509 16.466 -6.323 1.00 40.25 H new ATOM 0 HB2 GLN A 33 13.649 13.664 -6.140 1.00 15.11 H new ATOM 0 HB3 GLN A 33 14.443 14.901 -7.095 1.00 15.11 H new ATOM 0 HG2 GLN A 33 15.333 15.872 -5.277 1.00 35.12 H new ATOM 0 HG3 GLN A 33 13.788 15.922 -4.451 1.00 35.12 H new ATOM 0 HE21 GLN A 33 13.018 13.856 -3.428 1.00 21.14 H new ATOM 0 HE22 GLN A 33 14.238 12.806 -2.701 1.00 21.14 H new ATOM 268 N CYS A 34 10.752 15.206 -8.248 1.00 73.41 N ATOM 269 CA CYS A 34 10.268 15.025 -9.605 1.00 65.23 C ATOM 270 C CYS A 34 10.325 16.376 -10.321 1.00 51.43 C ATOM 271 O CYS A 34 9.714 17.367 -9.923 1.00 74.14 O ATOM 272 CB CYS A 34 8.861 14.424 -9.629 1.00 21.42 C ATOM 273 SG CYS A 34 8.397 13.985 -11.344 1.00 22.13 S ATOM 0 H CYS A 34 10.021 15.338 -7.549 1.00 73.41 H new ATOM 0 HA CYS A 34 10.905 14.312 -10.128 1.00 65.23 H new ATOM 0 HB2 CYS A 34 8.824 13.538 -8.995 1.00 21.42 H new ATOM 0 HB3 CYS A 34 8.145 15.137 -9.221 1.00 21.42 H new ATOM 0 HG CYS A 34 8.522 12.702 -11.512 1.00 22.13 H new ATOM 278 N PRO A 35 11.092 16.403 -11.421 1.00 43.34 N ATOM 279 CA PRO A 35 11.266 17.609 -12.235 1.00 71.30 C ATOM 280 C PRO A 35 9.997 17.986 -12.993 1.00 41.23 C ATOM 281 O PRO A 35 9.876 19.096 -13.510 1.00 62.15 O ATOM 282 CB PRO A 35 12.377 17.220 -13.213 1.00 65.15 C ATOM 283 CG PRO A 35 12.295 15.735 -13.308 1.00 72.41 C ATOM 284 CD PRO A 35 11.849 15.259 -11.954 1.00 43.54 C ATOM 0 HA PRO A 35 11.502 18.481 -11.625 1.00 71.30 H new ATOM 0 HB2 PRO A 35 12.229 17.688 -14.186 1.00 65.15 H new ATOM 0 HB3 PRO A 35 13.354 17.540 -12.850 1.00 65.15 H new ATOM 0 HG2 PRO A 35 11.589 15.432 -14.081 1.00 72.41 H new ATOM 0 HG3 PRO A 35 13.262 15.307 -13.574 1.00 72.41 H new ATOM 0 HD2 PRO A 35 11.229 14.366 -12.027 1.00 43.54 H new ATOM 0 HD3 PRO A 35 12.697 15.007 -11.317 1.00 43.54 H new ATOM 292 N LYS A 36 9.052 17.053 -13.053 1.00 64.42 N ATOM 293 CA LYS A 36 7.790 17.287 -13.745 1.00 62.32 C ATOM 294 C LYS A 36 6.706 17.726 -12.767 1.00 24.13 C ATOM 295 O LYS A 36 5.563 17.967 -13.158 1.00 73.11 O ATOM 296 CB LYS A 36 7.346 16.021 -14.481 1.00 45.24 C ATOM 297 CG LYS A 36 6.400 16.289 -15.638 1.00 33.03 C ATOM 298 CD LYS A 36 6.234 15.062 -16.518 1.00 3.44 C ATOM 299 CE LYS A 36 4.887 14.393 -16.295 1.00 11.24 C ATOM 300 NZ LYS A 36 3.831 14.962 -17.179 1.00 70.12 N ATOM 0 H LYS A 36 9.136 16.128 -12.631 1.00 64.42 H new ATOM 0 HA LYS A 36 7.945 18.086 -14.470 1.00 62.32 H new ATOM 0 HB2 LYS A 36 8.228 15.501 -14.857 1.00 45.24 H new ATOM 0 HB3 LYS A 36 6.859 15.351 -13.772 1.00 45.24 H new ATOM 0 HG2 LYS A 36 5.428 16.595 -15.251 1.00 33.03 H new ATOM 0 HG3 LYS A 36 6.780 17.118 -16.235 1.00 33.03 H new ATOM 0 HD2 LYS A 36 6.330 15.349 -17.565 1.00 3.44 H new ATOM 0 HD3 LYS A 36 7.033 14.351 -16.308 1.00 3.44 H new ATOM 0 HE2 LYS A 36 4.978 13.323 -16.481 1.00 11.24 H new ATOM 0 HE3 LYS A 36 4.591 14.512 -15.253 1.00 11.24 H new ATOM 0 HZ1 LYS A 36 2.928 14.479 -16.996 1.00 70.12 H new ATOM 0 HZ2 LYS A 36 3.726 15.978 -16.984 1.00 70.12 H new ATOM 0 HZ3 LYS A 36 4.101 14.826 -18.174 1.00 70.12 H new ATOM 314 N LYS A 37 7.070 17.828 -11.493 1.00 44.12 N ATOM 315 CA LYS A 37 6.130 18.240 -10.458 1.00 0.12 C ATOM 316 C LYS A 37 5.430 19.539 -10.844 1.00 25.35 C ATOM 317 O LYS A 37 5.962 20.334 -11.620 1.00 62.14 O ATOM 318 CB LYS A 37 6.855 18.417 -9.122 1.00 12.12 C ATOM 319 CG LYS A 37 6.784 17.194 -8.225 1.00 55.40 C ATOM 320 CD LYS A 37 6.229 17.540 -6.854 1.00 41.31 C ATOM 321 CE LYS A 37 4.725 17.323 -6.789 1.00 5.33 C ATOM 322 NZ LYS A 37 3.989 18.597 -6.565 1.00 53.25 N ATOM 0 H LYS A 37 8.011 17.631 -11.153 1.00 44.12 H new ATOM 0 HA LYS A 37 5.377 17.459 -10.355 1.00 0.12 H new ATOM 0 HB2 LYS A 37 7.901 18.656 -9.315 1.00 12.12 H new ATOM 0 HB3 LYS A 37 6.425 19.269 -8.595 1.00 12.12 H new ATOM 0 HG2 LYS A 37 6.156 16.435 -8.692 1.00 55.40 H new ATOM 0 HG3 LYS A 37 7.779 16.762 -8.117 1.00 55.40 H new ATOM 0 HD2 LYS A 37 6.719 16.927 -6.097 1.00 41.31 H new ATOM 0 HD3 LYS A 37 6.458 18.580 -6.620 1.00 41.31 H new ATOM 0 HE2 LYS A 37 4.384 16.865 -7.718 1.00 5.33 H new ATOM 0 HE3 LYS A 37 4.494 16.624 -5.985 1.00 5.33 H new ATOM 0 HZ1 LYS A 37 2.967 18.406 -6.527 1.00 53.25 H new ATOM 0 HZ2 LYS A 37 4.295 19.022 -5.666 1.00 53.25 H new ATOM 0 HZ3 LYS A 37 4.189 19.255 -7.345 1.00 53.25 H new ATOM 464 N ARG A 46 19.249 36.000 -12.435 1.00 25.44 N ATOM 465 CA ARG A 46 19.407 35.220 -11.214 1.00 33.34 C ATOM 466 C ARG A 46 20.857 35.240 -10.740 1.00 23.24 C ATOM 467 O ARG A 46 21.713 35.775 -11.443 1.00 60.31 O ATOM 468 CB ARG A 46 18.954 33.777 -11.443 1.00 0.34 C ATOM 469 CG ARG A 46 18.438 33.094 -10.187 1.00 61.04 C ATOM 470 CD ARG A 46 17.532 31.920 -10.522 1.00 24.15 C ATOM 471 NE ARG A 46 16.245 32.009 -9.838 1.00 51.35 N ATOM 472 CZ ARG A 46 15.446 30.966 -9.636 1.00 73.51 C ATOM 473 NH1 ARG A 46 15.801 29.763 -10.064 1.00 32.00 N ATOM 474 NH2 ARG A 46 14.290 31.128 -9.004 1.00 21.41 N ATOM 0 HA ARG A 46 18.784 35.671 -10.442 1.00 33.34 H new ATOM 0 HB2 ARG A 46 18.170 33.767 -12.200 1.00 0.34 H new ATOM 0 HB3 ARG A 46 19.789 33.202 -11.842 1.00 0.34 H new ATOM 0 HG2 ARG A 46 19.280 32.746 -9.589 1.00 61.04 H new ATOM 0 HG3 ARG A 46 17.891 33.814 -9.578 1.00 61.04 H new ATOM 0 HD2 ARG A 46 17.368 31.884 -11.599 1.00 24.15 H new ATOM 0 HD3 ARG A 46 18.027 30.989 -10.244 1.00 24.15 H new ATOM 0 HE ARG A 46 15.943 32.921 -9.497 1.00 51.35 H new ATOM 0 HH11 ARG A 46 16.689 29.636 -10.550 1.00 32.00 H new ATOM 0 HH12 ARG A 46 15.186 28.964 -9.908 1.00 32.00 H new ATOM 0 HH21 ARG A 46 14.015 32.053 -8.673 1.00 21.41 H new ATOM 0 HH22 ARG A 46 13.677 30.328 -8.849 1.00 21.41 H new ATOM 488 N CYS A 47 21.099 34.662 -9.573 1.00 73.12 N ATOM 489 CA CYS A 47 22.443 34.622 -9.022 1.00 72.14 C ATOM 490 C CYS A 47 22.796 33.163 -8.726 1.00 60.31 C ATOM 491 O CYS A 47 22.176 32.497 -7.897 1.00 21.24 O ATOM 492 CB CYS A 47 22.572 35.504 -7.779 1.00 71.31 C ATOM 493 SG CYS A 47 24.309 35.525 -7.204 1.00 75.22 S ATOM 0 H CYS A 47 20.387 34.217 -8.993 1.00 73.12 H new ATOM 0 HA CYS A 47 23.149 35.026 -9.748 1.00 72.14 H new ATOM 0 HB2 CYS A 47 22.243 36.518 -8.007 1.00 71.31 H new ATOM 0 HB3 CYS A 47 21.923 35.129 -6.988 1.00 71.31 H new ATOM 0 HG CYS A 47 25.034 34.781 -7.986 1.00 75.22 H new ATOM 498 N GLN A 48 23.817 32.679 -9.426 1.00 23.22 N ATOM 499 CA GLN A 48 24.274 31.305 -9.258 1.00 25.10 C ATOM 500 C GLN A 48 25.427 31.233 -8.263 1.00 21.42 C ATOM 501 O GLN A 48 26.281 30.348 -8.348 1.00 55.13 O ATOM 502 CB GLN A 48 24.710 30.722 -10.605 1.00 53.43 C ATOM 503 CG GLN A 48 24.095 29.366 -10.908 1.00 41.33 C ATOM 504 CD GLN A 48 24.875 28.220 -10.293 1.00 75.01 C ATOM 505 OE1 GLN A 48 25.706 27.595 -10.951 1.00 2.22 O ATOM 506 NE2 GLN A 48 24.610 27.938 -9.022 1.00 34.10 N ATOM 0 H GLN A 48 24.343 33.218 -10.114 1.00 23.22 H new ATOM 0 HA GLN A 48 23.443 30.717 -8.867 1.00 25.10 H new ATOM 0 HB2 GLN A 48 24.440 31.420 -11.398 1.00 53.43 H new ATOM 0 HB3 GLN A 48 25.796 30.630 -10.617 1.00 53.43 H new ATOM 0 HG2 GLN A 48 23.071 29.345 -10.535 1.00 41.33 H new ATOM 0 HG3 GLN A 48 24.044 29.228 -11.988 1.00 41.33 H new ATOM 0 HE21 GLN A 48 23.913 28.482 -8.514 1.00 34.10 H new ATOM 0 HE22 GLN A 48 25.104 27.178 -8.555 1.00 34.10 H new ATOM 515 N LEU A 49 25.447 32.169 -7.320 1.00 42.43 N ATOM 516 CA LEU A 49 26.496 32.211 -6.307 1.00 63.20 C ATOM 517 C LEU A 49 25.897 32.219 -4.904 1.00 64.14 C ATOM 518 O LEU A 49 26.475 31.618 -4.000 1.00 43.41 O ATOM 519 CB LEU A 49 27.374 33.448 -6.506 1.00 72.43 C ATOM 520 CG LEU A 49 28.855 33.183 -6.782 1.00 52.42 C ATOM 521 CD1 LEU A 49 29.399 34.187 -7.786 1.00 73.42 C ATOM 522 CD2 LEU A 49 29.655 33.231 -5.489 1.00 72.23 C ATOM 0 H LEU A 49 24.749 32.908 -7.236 1.00 42.43 H new ATOM 0 HA LEU A 49 27.109 31.316 -6.416 1.00 63.20 H new ATOM 0 HB2 LEU A 49 26.968 34.027 -7.336 1.00 72.43 H new ATOM 0 HB3 LEU A 49 27.297 34.071 -5.615 1.00 72.43 H new ATOM 0 HG LEU A 49 28.953 32.185 -7.209 1.00 52.42 H new ATOM 0 HD11 LEU A 49 30.454 33.983 -7.970 1.00 73.42 H new ATOM 0 HD12 LEU A 49 28.845 34.103 -8.721 1.00 73.42 H new ATOM 0 HD13 LEU A 49 29.289 35.196 -7.388 1.00 73.42 H new ATOM 0 HD21 LEU A 49 30.706 33.040 -5.704 1.00 72.23 H new ATOM 0 HD22 LEU A 49 29.551 34.216 -5.033 1.00 72.23 H new ATOM 0 HD23 LEU A 49 29.282 32.472 -4.802 1.00 72.23 H new ATOM 534 N CYS A 50 24.766 32.891 -4.754 1.00 2.34 N ATOM 535 CA CYS A 50 24.104 32.965 -3.462 1.00 24.03 C ATOM 536 C CYS A 50 22.630 32.602 -3.656 1.00 30.40 C ATOM 537 O CYS A 50 21.784 32.831 -2.794 1.00 15.12 O ATOM 538 CB CYS A 50 24.274 34.342 -2.819 1.00 70.12 C ATOM 539 SG CYS A 50 23.090 35.527 -3.554 1.00 23.34 S ATOM 0 H CYS A 50 24.290 33.390 -5.506 1.00 2.34 H new ATOM 0 HA CYS A 50 24.563 32.256 -2.773 1.00 24.03 H new ATOM 0 HB2 CYS A 50 24.111 34.273 -1.743 1.00 70.12 H new ATOM 0 HB3 CYS A 50 25.294 34.697 -2.965 1.00 70.12 H new ATOM 0 HG CYS A 50 23.333 35.651 -4.825 1.00 23.34 H new ATOM 544 N ASN A 51 22.342 32.027 -4.819 1.00 30.31 N ATOM 545 CA ASN A 51 20.981 31.623 -5.155 1.00 73.00 C ATOM 546 C ASN A 51 20.039 32.823 -5.140 1.00 10.14 C ATOM 547 O ASN A 51 18.824 32.669 -5.026 1.00 15.13 O ATOM 548 CB ASN A 51 20.486 30.560 -4.172 1.00 3.12 C ATOM 549 CG ASN A 51 20.807 29.151 -4.635 1.00 22.52 C ATOM 550 OD1 ASN A 51 20.478 28.764 -5.757 1.00 74.52 O ATOM 551 ND2 ASN A 51 21.452 28.377 -3.771 1.00 70.24 N ATOM 0 H ASN A 51 23.032 31.830 -5.544 1.00 30.31 H new ATOM 0 HA ASN A 51 20.990 31.203 -6.161 1.00 73.00 H new ATOM 0 HB2 ASN A 51 20.940 30.731 -3.196 1.00 3.12 H new ATOM 0 HB3 ASN A 51 19.408 30.661 -4.044 1.00 3.12 H new ATOM 0 HD21 ASN A 51 21.695 27.420 -4.026 1.00 70.24 H new ATOM 0 HD22 ASN A 51 21.705 28.739 -2.852 1.00 70.24 H new ATOM 558 N GLY A 52 20.608 34.018 -5.258 1.00 62.03 N ATOM 559 CA GLY A 52 19.804 35.226 -5.257 1.00 64.31 C ATOM 560 C GLY A 52 18.904 35.325 -6.473 1.00 44.23 C ATOM 561 O GLY A 52 19.171 34.705 -7.502 1.00 1.35 O ATOM 0 H GLY A 52 21.612 34.172 -5.354 1.00 62.03 H new ATOM 0 HA2 GLY A 52 19.194 35.252 -4.354 1.00 64.31 H new ATOM 0 HA3 GLY A 52 20.460 36.096 -5.223 1.00 64.31 H new ATOM 565 N MET A 53 17.836 36.105 -6.354 1.00 21.23 N ATOM 566 CA MET A 53 16.892 36.282 -7.453 1.00 65.24 C ATOM 567 C MET A 53 16.728 37.760 -7.794 1.00 2.35 C ATOM 568 O MET A 53 15.968 38.475 -7.144 1.00 32.45 O ATOM 569 CB MET A 53 15.535 35.676 -7.091 1.00 24.20 C ATOM 570 CG MET A 53 14.684 35.327 -8.301 1.00 31.30 C ATOM 571 SD MET A 53 13.011 35.990 -8.188 1.00 51.44 S ATOM 572 CE MET A 53 12.521 35.970 -9.909 1.00 25.13 C ATOM 0 H MET A 53 17.601 36.625 -5.508 1.00 21.23 H new ATOM 0 HA MET A 53 17.289 35.767 -8.328 1.00 65.24 H new ATOM 0 HB2 MET A 53 15.695 34.776 -6.497 1.00 24.20 H new ATOM 0 HB3 MET A 53 14.988 36.379 -6.463 1.00 24.20 H new ATOM 0 HG2 MET A 53 15.163 35.712 -9.201 1.00 31.30 H new ATOM 0 HG3 MET A 53 14.635 34.243 -8.405 1.00 31.30 H new ATOM 0 HE1 MET A 53 11.505 36.353 -10.002 1.00 25.13 H new ATOM 0 HE2 MET A 53 13.200 36.597 -10.488 1.00 25.13 H new ATOM 0 HE3 MET A 53 12.560 34.948 -10.286 1.00 25.13 H new ATOM 582 N GLY A 54 17.445 38.209 -8.819 1.00 25.23 N ATOM 583 CA GLY A 54 17.364 39.599 -9.230 1.00 35.20 C ATOM 584 C GLY A 54 18.676 40.120 -9.780 1.00 43.42 C ATOM 585 O GLY A 54 18.741 40.581 -10.920 1.00 5.11 O ATOM 0 H GLY A 54 18.081 37.635 -9.373 1.00 25.23 H new ATOM 0 HA2 GLY A 54 16.588 39.705 -9.988 1.00 35.20 H new ATOM 0 HA3 GLY A 54 17.063 40.209 -8.378 1.00 35.20 H new ATOM 589 N HIS A 55 19.727 40.047 -8.968 1.00 65.40 N ATOM 590 CA HIS A 55 21.045 40.516 -9.381 1.00 62.22 C ATOM 591 C HIS A 55 21.802 39.421 -10.128 1.00 4.12 C ATOM 592 O HIS A 55 21.252 38.359 -10.415 1.00 65.13 O ATOM 593 CB HIS A 55 21.852 40.970 -8.165 1.00 14.01 C ATOM 594 CG HIS A 55 22.034 39.900 -7.133 1.00 61.41 C ATOM 595 ND1 HIS A 55 21.032 39.507 -6.272 1.00 52.32 N ATOM 596 CD2 HIS A 55 23.110 39.138 -6.829 1.00 71.05 C ATOM 597 CE1 HIS A 55 21.485 38.551 -5.480 1.00 24.12 C ATOM 598 NE2 HIS A 55 22.743 38.308 -5.798 1.00 41.25 N ATOM 0 H HIS A 55 19.691 39.668 -8.022 1.00 65.40 H new ATOM 0 HA HIS A 55 20.908 41.363 -10.054 1.00 62.22 H new ATOM 0 HB2 HIS A 55 22.832 41.313 -8.497 1.00 14.01 H new ATOM 0 HB3 HIS A 55 21.353 41.824 -7.707 1.00 14.01 H new ATOM 0 HD1 HIS A 55 20.088 39.894 -6.250 1.00 52.32 H new ATOM 0 HD2 HIS A 55 24.077 39.175 -7.308 1.00 71.05 H new ATOM 0 HE1 HIS A 55 20.922 38.053 -4.704 1.00 24.12 H new ATOM 606 N ASN A 56 23.065 39.689 -10.440 1.00 64.51 N ATOM 607 CA ASN A 56 23.897 38.728 -11.155 1.00 72.12 C ATOM 608 C ASN A 56 25.087 38.298 -10.302 1.00 44.10 C ATOM 609 O ASN A 56 25.575 39.062 -9.470 1.00 61.22 O ATOM 610 CB ASN A 56 24.390 39.329 -12.474 1.00 54.25 C ATOM 611 CG ASN A 56 23.616 38.810 -13.669 1.00 23.22 C ATOM 612 OD1 ASN A 56 23.756 37.650 -14.058 1.00 23.24 O ATOM 613 ND2 ASN A 56 22.795 39.670 -14.261 1.00 14.33 N ATOM 0 H ASN A 56 23.535 40.564 -10.209 1.00 64.51 H new ATOM 0 HA ASN A 56 23.290 37.849 -11.369 1.00 72.12 H new ATOM 0 HB2 ASN A 56 24.302 40.415 -12.431 1.00 54.25 H new ATOM 0 HB3 ASN A 56 25.448 39.100 -12.602 1.00 54.25 H new ATOM 0 HD21 ASN A 56 22.249 39.378 -15.072 1.00 14.33 H new ATOM 0 HD22 ASN A 56 22.710 40.622 -13.905 1.00 14.33 H new ATOM 620 N ALA A 57 25.549 37.071 -10.517 1.00 43.11 N ATOM 621 CA ALA A 57 26.683 36.540 -9.771 1.00 73.52 C ATOM 622 C ALA A 57 27.914 37.426 -9.939 1.00 11.34 C ATOM 623 O ALA A 57 28.683 37.622 -8.998 1.00 21.31 O ATOM 624 CB ALA A 57 26.990 35.118 -10.217 1.00 13.22 C ATOM 0 H ALA A 57 25.155 36.426 -11.202 1.00 43.11 H new ATOM 0 HA ALA A 57 26.417 36.528 -8.714 1.00 73.52 H new ATOM 0 HB1 ALA A 57 27.839 34.735 -9.651 1.00 13.22 H new ATOM 0 HB2 ALA A 57 26.120 34.485 -10.040 1.00 13.22 H new ATOM 0 HB3 ALA A 57 27.231 35.114 -11.280 1.00 13.22 H new ATOM 630 N LYS A 58 28.094 37.957 -11.143 1.00 50.01 N ATOM 631 CA LYS A 58 29.231 38.822 -11.435 1.00 22.32 C ATOM 632 C LYS A 58 29.196 40.077 -10.568 1.00 61.01 C ATOM 633 O LYS A 58 30.222 40.724 -10.356 1.00 4.31 O ATOM 634 CB LYS A 58 29.234 39.213 -12.915 1.00 42.22 C ATOM 635 CG LYS A 58 30.616 39.196 -13.545 1.00 22.43 C ATOM 636 CD LYS A 58 30.841 37.936 -14.362 1.00 43.52 C ATOM 637 CE LYS A 58 32.065 37.171 -13.880 1.00 1.34 C ATOM 638 NZ LYS A 58 32.768 36.485 -15.000 1.00 12.53 N ATOM 0 H LYS A 58 27.467 37.804 -11.933 1.00 50.01 H new ATOM 0 HA LYS A 58 30.143 38.270 -11.209 1.00 22.32 H new ATOM 0 HB2 LYS A 58 28.585 38.531 -13.464 1.00 42.22 H new ATOM 0 HB3 LYS A 58 28.808 40.211 -13.020 1.00 42.22 H new ATOM 0 HG2 LYS A 58 30.736 40.071 -14.184 1.00 22.43 H new ATOM 0 HG3 LYS A 58 31.374 39.265 -12.764 1.00 22.43 H new ATOM 0 HD2 LYS A 58 29.961 37.296 -14.296 1.00 43.52 H new ATOM 0 HD3 LYS A 58 30.965 38.199 -15.412 1.00 43.52 H new ATOM 0 HE2 LYS A 58 32.752 37.859 -13.387 1.00 1.34 H new ATOM 0 HE3 LYS A 58 31.763 36.434 -13.136 1.00 1.34 H new ATOM 0 HZ1 LYS A 58 33.596 35.975 -14.630 1.00 12.53 H new ATOM 0 HZ2 LYS A 58 32.121 35.810 -15.455 1.00 12.53 H new ATOM 0 HZ3 LYS A 58 33.079 37.190 -15.698 1.00 12.53 H new ATOM 652 N GLN A 59 28.012 40.414 -10.069 1.00 41.23 N ATOM 653 CA GLN A 59 27.846 41.590 -9.224 1.00 71.32 C ATOM 654 C GLN A 59 27.437 41.192 -7.809 1.00 43.01 C ATOM 655 O GLN A 59 27.010 42.052 -7.041 1.00 25.31 O ATOM 656 CB GLN A 59 26.800 42.531 -9.823 1.00 34.14 C ATOM 657 CG GLN A 59 27.029 43.994 -9.480 1.00 33.32 C ATOM 658 CD GLN A 59 27.810 44.729 -10.552 1.00 53.13 C ATOM 659 OE1 GLN A 59 27.529 44.596 -11.743 1.00 21.10 O ATOM 660 NE2 GLN A 59 28.797 45.512 -10.132 1.00 2.12 N ATOM 0 H GLN A 59 27.153 39.889 -10.235 1.00 41.23 H new ATOM 0 HA GLN A 59 28.804 42.107 -9.174 1.00 71.32 H new ATOM 0 HB2 GLN A 59 26.799 42.417 -10.907 1.00 34.14 H new ATOM 0 HB3 GLN A 59 25.812 42.234 -9.470 1.00 34.14 H new ATOM 0 HG2 GLN A 59 26.066 44.485 -9.336 1.00 33.32 H new ATOM 0 HG3 GLN A 59 27.566 44.062 -8.534 1.00 33.32 H new ATOM 0 HE21 GLN A 59 28.995 45.592 -9.135 1.00 2.12 H new ATOM 0 HE22 GLN A 59 29.357 46.033 -10.807 1.00 2.12 H new ATOM 669 N CYS A 60 27.575 39.911 -7.499 1.00 44.01 N ATOM 670 CA CYS A 60 27.218 39.417 -6.180 1.00 23.14 C ATOM 671 C CYS A 60 28.461 39.478 -5.291 1.00 32.22 C ATOM 672 O CYS A 60 29.575 39.156 -5.704 1.00 43.53 O ATOM 673 CB CYS A 60 26.630 38.005 -6.245 1.00 63.44 C ATOM 674 SG CYS A 60 26.037 37.498 -4.590 1.00 33.13 S ATOM 0 H CYS A 60 27.929 39.200 -8.139 1.00 44.01 H new ATOM 0 HA CYS A 60 26.437 40.045 -5.753 1.00 23.14 H new ATOM 0 HB2 CYS A 60 25.807 37.977 -6.960 1.00 63.44 H new ATOM 0 HB3 CYS A 60 27.385 37.304 -6.601 1.00 63.44 H new ATOM 0 HG CYS A 60 24.943 36.808 -4.714 1.00 33.13 H new