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 10:sc= -0.14 USER MOD Set 1.2: A 50 CYS SG : rot -62:sc= 0.453 USER MOD Set 1.3: A 55 HIS : no HD1:sc= -0.142 K(o=0.43,f=-1.6!) USER MOD Set 1.4: A 60 CYS SG : rot 145:sc= 0.256 USER MOD Set 2.1: A 23 THR OG1 : rot -113:sc= 0.483 USER MOD Set 2.2: A 31 GLN :FLIP amide:sc= 0.449 F(o=-0.16,f=0.93) USER MOD Set 3.1: A 21 CYS SG : rot 40:sc= 0.0228 USER MOD Set 3.2: A 24 CYS SG : rot -53:sc= -0.952 USER MOD Set 3.3: A 29 HIS :FLIP no HE2:sc= -1.59 F(o=-4,f=-2.8) USER MOD Set 3.4: A 34 CYS SG : rot 103:sc= -0.255 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 USER MOD Single : A 33 GLN : amide:sc= -0.0364 X(o=-0.036,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=-0.1) USER MOD Single : A 51 ASN : amide:sc= -0.188 K(o=-0.19,f=-0.77) 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=-0.045) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.0423 X(o=-0.042,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 9.648 1.787 -2.631 1.00 71.01 N ATOM 33 CA ALA A 17 9.938 2.215 -3.994 1.00 50.24 C ATOM 34 C ALA A 17 10.809 3.467 -4.004 1.00 2.23 C ATOM 35 O ALA A 17 10.900 4.164 -5.015 1.00 3.25 O ATOM 36 CB ALA A 17 8.644 2.464 -4.755 1.00 73.13 C ATOM 0 HA ALA A 17 10.491 1.417 -4.489 1.00 50.24 H new ATOM 0 HB1 ALA A 17 8.875 2.783 -5.771 1.00 73.13 H new ATOM 0 HB2 ALA A 17 8.058 1.545 -4.787 1.00 73.13 H new ATOM 0 HB3 ALA A 17 8.070 3.242 -4.252 1.00 73.13 H new ATOM 42 N ARG A 18 11.448 3.745 -2.873 1.00 2.02 N ATOM 43 CA ARG A 18 12.311 4.914 -2.751 1.00 23.50 C ATOM 44 C ARG A 18 13.328 4.960 -3.888 1.00 24.44 C ATOM 45 O ARG A 18 13.940 3.948 -4.228 1.00 43.04 O ATOM 46 CB ARG A 18 13.036 4.901 -1.404 1.00 24.14 C ATOM 47 CG ARG A 18 12.797 6.151 -0.572 1.00 22.12 C ATOM 48 CD ARG A 18 13.899 7.178 -0.781 1.00 1.11 C ATOM 49 NE ARG A 18 15.139 6.795 -0.113 1.00 21.24 N ATOM 50 CZ ARG A 18 16.245 7.530 -0.137 1.00 0.23 C ATOM 51 NH1 ARG A 18 16.266 8.681 -0.795 1.00 3.04 N ATOM 52 NH2 ARG A 18 17.334 7.113 0.496 1.00 21.02 N ATOM 0 H ARG A 18 11.385 3.177 -2.028 1.00 2.02 H new ATOM 0 HA ARG A 18 11.685 5.804 -2.810 1.00 23.50 H new ATOM 0 HB2 ARG A 18 12.713 4.029 -0.835 1.00 24.14 H new ATOM 0 HB3 ARG A 18 14.106 4.790 -1.578 1.00 24.14 H new ATOM 0 HG2 ARG A 18 11.835 6.589 -0.839 1.00 22.12 H new ATOM 0 HG3 ARG A 18 12.744 5.883 0.483 1.00 22.12 H new ATOM 0 HD2 ARG A 18 14.085 7.298 -1.848 1.00 1.11 H new ATOM 0 HD3 ARG A 18 13.568 8.146 -0.404 1.00 1.11 H new ATOM 0 HE ARG A 18 15.157 5.914 0.401 1.00 21.24 H new ATOM 0 HH11 ARG A 18 15.431 9.004 -1.284 1.00 3.04 H new ATOM 0 HH12 ARG A 18 17.117 9.243 -0.812 1.00 3.04 H new ATOM 0 HH21 ARG A 18 17.322 6.227 1.002 1.00 21.02 H new ATOM 0 HH22 ARG A 18 18.183 7.678 0.477 1.00 21.02 H new ATOM 66 N GLY A 19 13.503 6.141 -4.471 1.00 34.41 N ATOM 67 CA GLY A 19 14.447 6.297 -5.563 1.00 10.43 C ATOM 68 C GLY A 19 13.780 6.212 -6.921 1.00 41.42 C ATOM 69 O GLY A 19 14.312 6.710 -7.915 1.00 13.40 O ATOM 0 H GLY A 19 13.008 6.993 -4.207 1.00 34.41 H new ATOM 0 HA2 GLY A 19 14.951 7.259 -5.469 1.00 10.43 H new ATOM 0 HA3 GLY A 19 15.214 5.526 -5.489 1.00 10.43 H new ATOM 73 N LEU A 20 12.612 5.580 -6.968 1.00 61.44 N ATOM 74 CA LEU A 20 11.872 5.431 -8.215 1.00 4.21 C ATOM 75 C LEU A 20 10.631 6.319 -8.222 1.00 10.22 C ATOM 76 O LEU A 20 9.787 6.182 -7.338 1.00 13.13 O ATOM 77 CB LEU A 20 11.467 3.969 -8.420 1.00 24.50 C ATOM 78 CG LEU A 20 12.363 3.149 -9.348 1.00 31.20 C ATOM 79 CD1 LEU A 20 12.737 1.826 -8.698 1.00 42.13 C ATOM 80 CD2 LEU A 20 11.674 2.913 -10.684 1.00 2.12 C ATOM 0 H LEU A 20 12.157 5.163 -6.156 1.00 61.44 H new ATOM 0 HA LEU A 20 12.523 5.740 -9.033 1.00 4.21 H new ATOM 0 HB2 LEU A 20 11.442 3.480 -7.446 1.00 24.50 H new ATOM 0 HB3 LEU A 20 10.451 3.946 -8.815 1.00 24.50 H new ATOM 0 HG LEU A 20 13.278 3.713 -9.529 1.00 31.20 H new ATOM 0 HD11 LEU A 20 13.375 1.256 -9.374 1.00 42.13 H new ATOM 0 HD12 LEU A 20 13.272 2.016 -7.768 1.00 42.13 H new ATOM 0 HD13 LEU A 20 11.832 1.256 -8.486 1.00 42.13 H new ATOM 0 HD21 LEU A 20 12.327 2.328 -11.332 1.00 2.12 H new ATOM 0 HD22 LEU A 20 10.742 2.371 -10.522 1.00 2.12 H new ATOM 0 HD23 LEU A 20 11.459 3.871 -11.157 1.00 2.12 H new ATOM 92 N CYS A 21 10.547 7.198 -9.209 1.00 52.00 N ATOM 93 CA CYS A 21 9.408 8.094 -9.318 1.00 72.14 C ATOM 94 C CYS A 21 8.176 7.264 -9.682 1.00 53.32 C ATOM 95 O CYS A 21 8.260 6.223 -10.335 1.00 51.13 O ATOM 96 CB CYS A 21 9.663 9.212 -10.331 1.00 11.31 C ATOM 97 SG CYS A 21 8.330 10.462 -10.234 1.00 2.55 S ATOM 0 H CYS A 21 11.249 7.309 -9.941 1.00 52.00 H new ATOM 0 HA CYS A 21 9.240 8.590 -8.362 1.00 72.14 H new ATOM 0 HB2 CYS A 21 10.627 9.680 -10.133 1.00 11.31 H new ATOM 0 HB3 CYS A 21 9.711 8.797 -11.338 1.00 11.31 H new ATOM 0 HG CYS A 21 8.008 10.658 -8.990 1.00 2.55 H new ATOM 102 N TYR A 22 7.021 7.751 -9.243 1.00 23.42 N ATOM 103 CA TYR A 22 5.757 7.074 -9.505 1.00 22.44 C ATOM 104 C TYR A 22 4.848 7.937 -10.375 1.00 1.40 C ATOM 105 O TYR A 22 3.963 7.428 -11.065 1.00 52.23 O ATOM 106 CB TYR A 22 5.052 6.737 -8.190 1.00 71.12 C ATOM 107 CG TYR A 22 3.548 6.650 -8.314 1.00 3.21 C ATOM 108 CD1 TYR A 22 2.950 5.646 -9.065 1.00 1.43 C ATOM 109 CD2 TYR A 22 2.724 7.573 -7.681 1.00 12.01 C ATOM 110 CE1 TYR A 22 1.576 5.563 -9.182 1.00 54.40 C ATOM 111 CE2 TYR A 22 1.349 7.497 -7.791 1.00 12.53 C ATOM 112 CZ TYR A 22 0.780 6.490 -8.544 1.00 23.45 C ATOM 113 OH TYR A 22 -0.589 6.411 -8.657 1.00 44.33 O ATOM 0 H TYR A 22 6.934 8.612 -8.704 1.00 23.42 H new ATOM 0 HA TYR A 22 5.973 6.150 -10.041 1.00 22.44 H new ATOM 0 HB2 TYR A 22 5.433 5.786 -7.817 1.00 71.12 H new ATOM 0 HB3 TYR A 22 5.304 7.495 -7.448 1.00 71.12 H new ATOM 0 HD1 TYR A 22 3.570 4.918 -9.566 1.00 1.43 H new ATOM 0 HD2 TYR A 22 3.166 8.363 -7.093 1.00 12.01 H new ATOM 0 HE1 TYR A 22 1.128 4.776 -9.770 1.00 54.40 H new ATOM 0 HE2 TYR A 22 0.723 8.221 -7.291 1.00 12.53 H new ATOM 0 HH TYR A 22 -1.002 7.138 -8.146 1.00 44.33 H new ATOM 123 N THR A 23 5.072 9.246 -10.340 1.00 33.52 N ATOM 124 CA THR A 23 4.276 10.181 -11.123 1.00 44.43 C ATOM 125 C THR A 23 4.498 9.975 -12.618 1.00 22.04 C ATOM 126 O THR A 23 3.530 9.979 -13.377 1.00 20.15 O ATOM 127 CB THR A 23 4.607 11.641 -10.764 1.00 45.10 C ATOM 128 OG1 THR A 23 4.592 11.811 -9.341 1.00 44.55 O ATOM 129 CG2 THR A 23 3.610 12.595 -11.403 1.00 63.24 C ATOM 0 H THR A 23 5.801 9.683 -9.776 1.00 33.52 H new ATOM 0 HA THR A 23 3.231 9.984 -10.882 1.00 44.43 H new ATOM 0 HB THR A 23 5.602 11.869 -11.147 1.00 45.10 H new ATOM 0 HG1 THR A 23 3.846 12.395 -9.089 1.00 44.55 H new ATOM 0 HG21 THR A 23 3.864 13.620 -11.135 1.00 63.24 H new ATOM 0 HG22 THR A 23 3.644 12.484 -12.487 1.00 63.24 H new ATOM 0 HG23 THR A 23 2.606 12.365 -11.046 1.00 63.24 H new ATOM 137 N CYS A 24 5.754 9.801 -13.003 1.00 14.42 N ATOM 138 CA CYS A 24 6.084 9.594 -14.404 1.00 33.43 C ATOM 139 C CYS A 24 6.574 8.154 -14.574 1.00 74.43 C ATOM 140 O CYS A 24 6.290 7.481 -15.564 1.00 72.13 O ATOM 141 CB CYS A 24 7.116 10.610 -14.897 1.00 65.20 C ATOM 142 SG CYS A 24 8.713 10.347 -14.042 1.00 64.23 S ATOM 0 H CYS A 24 6.554 9.799 -12.371 1.00 14.42 H new ATOM 0 HA CYS A 24 5.196 9.749 -15.017 1.00 33.43 H new ATOM 0 HB2 CYS A 24 7.250 10.511 -15.974 1.00 65.20 H new ATOM 0 HB3 CYS A 24 6.758 11.623 -14.713 1.00 65.20 H new ATOM 0 HG CYS A 24 8.523 10.354 -12.756 1.00 64.23 H new ATOM 147 N GLY A 25 7.324 7.695 -13.578 1.00 32.25 N ATOM 148 CA GLY A 25 7.856 6.344 -13.611 1.00 74.02 C ATOM 149 C GLY A 25 9.321 6.307 -13.999 1.00 62.12 C ATOM 150 O GLY A 25 9.767 5.385 -14.680 1.00 13.41 O ATOM 0 H GLY A 25 7.573 8.234 -12.748 1.00 32.25 H new ATOM 0 HA2 GLY A 25 7.731 5.884 -12.631 1.00 74.02 H new ATOM 0 HA3 GLY A 25 7.281 5.747 -14.319 1.00 74.02 H new ATOM 154 N SER A 26 10.072 7.315 -13.565 1.00 62.21 N ATOM 155 CA SER A 26 11.494 7.397 -13.874 1.00 15.41 C ATOM 156 C SER A 26 12.336 6.933 -12.690 1.00 14.44 C ATOM 157 O SER A 26 12.292 7.506 -11.602 1.00 3.54 O ATOM 158 CB SER A 26 11.873 8.830 -14.253 1.00 55.03 C ATOM 159 OG SER A 26 13.080 8.858 -14.998 1.00 63.43 O ATOM 0 H SER A 26 9.719 8.086 -12.998 1.00 62.21 H new ATOM 0 HA SER A 26 11.695 6.739 -14.720 1.00 15.41 H new ATOM 0 HB2 SER A 26 11.070 9.279 -14.838 1.00 55.03 H new ATOM 0 HB3 SER A 26 11.985 9.431 -13.350 1.00 55.03 H new ATOM 0 HG SER A 26 13.300 9.784 -15.230 1.00 63.43 H new ATOM 165 N PRO A 27 13.124 5.869 -12.906 1.00 14.23 N ATOM 166 CA PRO A 27 13.992 5.302 -11.870 1.00 31.33 C ATOM 167 C PRO A 27 15.161 6.220 -11.528 1.00 30.11 C ATOM 168 O PRO A 27 16.204 6.182 -12.179 1.00 63.44 O ATOM 169 CB PRO A 27 14.499 4.004 -12.502 1.00 31.20 C ATOM 170 CG PRO A 27 14.417 4.240 -13.971 1.00 61.31 C ATOM 171 CD PRO A 27 13.228 5.136 -14.180 1.00 50.23 C ATOM 0 HA PRO A 27 13.461 5.155 -10.930 1.00 31.33 H new ATOM 0 HB2 PRO A 27 15.521 3.786 -12.193 1.00 31.20 H new ATOM 0 HB3 PRO A 27 13.887 3.153 -12.203 1.00 31.20 H new ATOM 0 HG2 PRO A 27 15.329 4.708 -14.343 1.00 61.31 H new ATOM 0 HG3 PRO A 27 14.298 3.301 -14.511 1.00 61.31 H new ATOM 0 HD2 PRO A 27 13.378 5.812 -15.022 1.00 50.23 H new ATOM 0 HD3 PRO A 27 12.325 4.563 -14.389 1.00 50.23 H new ATOM 179 N GLY A 28 14.979 7.045 -10.500 1.00 51.44 N ATOM 180 CA GLY A 28 16.026 7.962 -10.090 1.00 13.44 C ATOM 181 C GLY A 28 15.518 9.043 -9.159 1.00 63.32 C ATOM 182 O GLY A 28 15.922 9.114 -7.997 1.00 43.33 O ATOM 0 H GLY A 28 14.125 7.094 -9.944 1.00 51.44 H new ATOM 0 HA2 GLY A 28 16.820 7.404 -9.594 1.00 13.44 H new ATOM 0 HA3 GLY A 28 16.466 8.425 -10.973 1.00 13.44 H new ATOM 186 N HIS A 29 14.631 9.892 -9.668 1.00 51.11 N ATOM 187 CA HIS A 29 14.068 10.978 -8.874 1.00 3.25 C ATOM 188 C HIS A 29 12.722 10.574 -8.278 1.00 11.04 C ATOM 189 O HIS A 29 12.301 9.423 -8.396 1.00 3.11 O ATOM 190 CB HIS A 29 13.902 12.233 -9.731 1.00 53.23 C ATOM 191 CG HIS A 29 12.841 12.106 -10.781 1.00 24.10 C ATOM 192 ND1 HIS A 29 11.492 12.060 -10.674 1.00 63.34 N flip ATOM 193 CD2 HIS A 29 13.121 12.008 -12.127 1.00 75.04 C flip ATOM 194 CE1 HIS A 29 10.988 11.938 -11.946 1.00 0.24 C flip ATOM 195 NE2 HIS A 29 11.991 11.909 -12.804 1.00 4.15 N flip ATOM 0 H HIS A 29 14.287 9.849 -10.627 1.00 51.11 H new ATOM 0 HA HIS A 29 14.758 11.193 -8.058 1.00 3.25 H new ATOM 0 HB2 HIS A 29 13.661 13.076 -9.083 1.00 53.23 H new ATOM 0 HB3 HIS A 29 14.853 12.462 -10.213 1.00 53.23 H new ATOM 0 HD1 HIS A 29 10.951 12.107 -9.810 1.00 63.34 H new ATOM 0 HD2 HIS A 29 14.110 12.012 -12.561 1.00 75.04 H new ATOM 0 HE1 HIS A 29 9.941 11.876 -12.203 1.00 0.24 H new ATOM 203 N TYR A 30 12.054 11.526 -7.639 1.00 62.44 N ATOM 204 CA TYR A 30 10.758 11.270 -7.022 1.00 33.35 C ATOM 205 C TYR A 30 9.746 12.343 -7.411 1.00 62.31 C ATOM 206 O TYR A 30 10.083 13.307 -8.098 1.00 44.21 O ATOM 207 CB TYR A 30 10.897 11.211 -5.500 1.00 24.34 C ATOM 208 CG TYR A 30 10.389 9.923 -4.894 1.00 43.40 C ATOM 209 CD1 TYR A 30 11.037 8.717 -5.132 1.00 43.40 C ATOM 210 CD2 TYR A 30 9.259 9.910 -4.085 1.00 21.22 C ATOM 211 CE1 TYR A 30 10.576 7.537 -4.581 1.00 41.52 C ATOM 212 CE2 TYR A 30 8.792 8.735 -3.528 1.00 52.15 C ATOM 213 CZ TYR A 30 9.453 7.551 -3.780 1.00 41.01 C ATOM 214 OH TYR A 30 8.990 6.378 -3.230 1.00 21.43 O ATOM 0 H TYR A 30 12.389 12.484 -7.534 1.00 62.44 H new ATOM 0 HA TYR A 30 10.396 10.308 -7.385 1.00 33.35 H new ATOM 0 HB2 TYR A 30 11.946 11.338 -5.234 1.00 24.34 H new ATOM 0 HB3 TYR A 30 10.354 12.048 -5.061 1.00 24.34 H new ATOM 0 HD1 TYR A 30 11.916 8.702 -5.759 1.00 43.40 H new ATOM 0 HD2 TYR A 30 8.737 10.835 -3.888 1.00 21.22 H new ATOM 0 HE1 TYR A 30 11.092 6.609 -4.776 1.00 41.52 H new ATOM 0 HE2 TYR A 30 7.914 8.744 -2.899 1.00 52.15 H new ATOM 0 HH TYR A 30 8.192 6.562 -2.692 1.00 21.43 H new ATOM 224 N GLN A 31 8.506 12.168 -6.965 1.00 73.42 N ATOM 225 CA GLN A 31 7.446 13.122 -7.266 1.00 4.51 C ATOM 226 C GLN A 31 7.875 14.542 -6.918 1.00 75.43 C ATOM 227 O GLN A 31 7.631 15.479 -7.678 1.00 23.30 O ATOM 228 CB GLN A 31 6.172 12.759 -6.499 1.00 40.22 C ATOM 229 CG GLN A 31 5.086 13.819 -6.586 1.00 32.20 C ATOM 230 CD GLN A 31 3.694 13.242 -6.433 1.00 2.12 C ATOM 231 OE1 GLN A 31 2.925 13.252 -7.515 1.00 2.15 O flip ATOM 232 NE2 GLN A 31 3.311 12.793 -5.352 1.00 51.25 N flip ATOM 0 H GLN A 31 8.211 11.375 -6.395 1.00 73.42 H new ATOM 0 HA GLN A 31 7.244 13.076 -8.336 1.00 4.51 H new ATOM 0 HB2 GLN A 31 5.781 11.818 -6.885 1.00 40.22 H new ATOM 0 HB3 GLN A 31 6.423 12.594 -5.451 1.00 40.22 H new ATOM 0 HG2 GLN A 31 5.252 14.568 -5.812 1.00 32.20 H new ATOM 0 HG3 GLN A 31 5.159 14.331 -7.545 1.00 32.20 H new ATOM 0 HE21 GLN A 31 3.935 12.805 -4.545 1.00 51.25 H new ATOM 0 HE22 GLN A 31 2.370 12.409 -5.264 1.00 51.25 H new ATOM 241 N ALA A 32 8.517 14.696 -5.764 1.00 3.12 N ATOM 242 CA ALA A 32 8.982 16.002 -5.316 1.00 1.22 C ATOM 243 C ALA A 32 9.945 16.618 -6.326 1.00 32.41 C ATOM 244 O ALA A 32 10.101 17.837 -6.383 1.00 50.03 O ATOM 245 CB ALA A 32 9.647 15.886 -3.952 1.00 73.24 C ATOM 0 H ALA A 32 8.727 13.931 -5.122 1.00 3.12 H new ATOM 0 HA ALA A 32 8.117 16.659 -5.231 1.00 1.22 H new ATOM 0 HB1 ALA A 32 9.990 16.869 -3.629 1.00 73.24 H new ATOM 0 HB2 ALA A 32 8.930 15.497 -3.229 1.00 73.24 H new ATOM 0 HB3 ALA A 32 10.499 15.209 -4.019 1.00 73.24 H new ATOM 251 N GLN A 33 10.588 15.766 -7.119 1.00 43.01 N ATOM 252 CA GLN A 33 11.537 16.228 -8.125 1.00 62.44 C ATOM 253 C GLN A 33 11.133 15.748 -9.515 1.00 71.21 C ATOM 254 O GLN A 33 11.998 15.605 -10.377 1.00 43.13 O ATOM 255 CB GLN A 33 12.946 15.736 -7.791 1.00 13.11 C ATOM 256 CG GLN A 33 13.504 16.316 -6.502 1.00 61.10 C ATOM 257 CD GLN A 33 14.980 16.649 -6.603 1.00 63.44 C ATOM 258 OE1 GLN A 33 15.809 16.064 -5.906 1.00 72.53 O ATOM 259 NE2 GLN A 33 15.315 17.594 -7.474 1.00 52.13 N ATOM 0 H GLN A 33 10.469 14.754 -7.084 1.00 43.01 H new ATOM 0 HA GLN A 33 11.531 17.318 -8.121 1.00 62.44 H new ATOM 0 HB2 GLN A 33 12.933 14.649 -7.715 1.00 13.11 H new ATOM 0 HB3 GLN A 33 13.615 15.990 -8.613 1.00 13.11 H new ATOM 0 HG2 GLN A 33 12.949 17.218 -6.243 1.00 61.10 H new ATOM 0 HG3 GLN A 33 13.351 15.604 -5.691 1.00 61.10 H new ATOM 0 HE21 GLN A 33 14.594 18.053 -8.031 1.00 52.13 H new ATOM 0 HE22 GLN A 33 16.293 17.861 -7.586 1.00 52.13 H new ATOM 268 N CYS A 34 9.842 15.511 -9.700 1.00 51.35 N ATOM 269 CA CYS A 34 9.343 15.049 -10.984 1.00 42.01 C ATOM 270 C CYS A 34 9.198 16.261 -11.907 1.00 10.13 C ATOM 271 O CYS A 34 8.524 17.248 -11.612 1.00 22.32 O ATOM 272 CB CYS A 34 8.026 14.284 -10.837 1.00 74.40 C ATOM 273 SG CYS A 34 7.602 13.460 -12.415 1.00 60.30 S ATOM 0 H CYS A 34 9.127 15.630 -8.982 1.00 51.35 H new ATOM 0 HA CYS A 34 10.051 14.344 -11.420 1.00 42.01 H new ATOM 0 HB2 CYS A 34 8.113 13.543 -10.042 1.00 74.40 H new ATOM 0 HB3 CYS A 34 7.228 14.969 -10.549 1.00 74.40 H new ATOM 0 HG CYS A 34 7.872 12.191 -12.328 1.00 60.30 H new ATOM 278 N PRO A 35 9.864 16.171 -13.069 1.00 43.31 N ATOM 279 CA PRO A 35 9.841 17.234 -14.077 1.00 51.40 C ATOM 280 C PRO A 35 8.481 17.364 -14.753 1.00 12.31 C ATOM 281 O PRO A 35 8.217 18.338 -15.460 1.00 10.01 O ATOM 282 CB PRO A 35 10.900 16.786 -15.088 1.00 13.10 C ATOM 283 CG PRO A 35 10.965 15.305 -14.938 1.00 44.14 C ATOM 284 CD PRO A 35 10.687 15.023 -13.487 1.00 63.44 C ATOM 0 HA PRO A 35 10.035 18.214 -13.640 1.00 51.40 H new ATOM 0 HB2 PRO A 35 10.623 17.069 -16.103 1.00 13.10 H new ATOM 0 HB3 PRO A 35 11.865 17.248 -14.881 1.00 13.10 H new ATOM 0 HG2 PRO A 35 10.231 14.815 -15.578 1.00 44.14 H new ATOM 0 HG3 PRO A 35 11.945 14.926 -15.228 1.00 44.14 H new ATOM 0 HD2 PRO A 35 10.157 14.079 -13.355 1.00 63.44 H new ATOM 0 HD3 PRO A 35 11.607 14.956 -12.907 1.00 63.44 H new ATOM 292 N LYS A 36 7.619 16.377 -14.533 1.00 5.22 N ATOM 293 CA LYS A 36 6.284 16.381 -15.120 1.00 20.54 C ATOM 294 C LYS A 36 5.251 16.881 -14.116 1.00 65.31 C ATOM 295 O LYS A 36 4.059 16.956 -14.419 1.00 12.13 O ATOM 296 CB LYS A 36 5.909 14.975 -15.595 1.00 62.31 C ATOM 297 CG LYS A 36 5.156 14.960 -16.914 1.00 31.23 C ATOM 298 CD LYS A 36 5.886 14.138 -17.963 1.00 71.45 C ATOM 299 CE LYS A 36 5.250 14.294 -19.335 1.00 72.43 C ATOM 300 NZ LYS A 36 5.454 13.086 -20.181 1.00 54.55 N ATOM 0 H LYS A 36 7.821 15.563 -13.952 1.00 5.22 H new ATOM 0 HA LYS A 36 6.292 17.057 -15.975 1.00 20.54 H new ATOM 0 HB2 LYS A 36 6.817 14.381 -15.698 1.00 62.31 H new ATOM 0 HB3 LYS A 36 5.298 14.494 -14.832 1.00 62.31 H new ATOM 0 HG2 LYS A 36 4.158 14.551 -16.760 1.00 31.23 H new ATOM 0 HG3 LYS A 36 5.030 15.981 -17.274 1.00 31.23 H new ATOM 0 HD2 LYS A 36 6.930 14.448 -18.008 1.00 71.45 H new ATOM 0 HD3 LYS A 36 5.877 13.087 -17.674 1.00 71.45 H new ATOM 0 HE2 LYS A 36 4.182 14.482 -19.221 1.00 72.43 H new ATOM 0 HE3 LYS A 36 5.675 15.164 -19.836 1.00 72.43 H new ATOM 0 HZ1 LYS A 36 5.006 13.232 -21.108 1.00 54.55 H new ATOM 0 HZ2 LYS A 36 6.473 12.921 -20.311 1.00 54.55 H new ATOM 0 HZ3 LYS A 36 5.026 12.260 -19.716 1.00 54.55 H new ATOM 314 N LYS A 37 5.714 17.226 -12.919 1.00 3.15 N ATOM 315 CA LYS A 37 4.831 17.723 -11.870 1.00 22.03 C ATOM 316 C LYS A 37 4.675 19.238 -11.963 1.00 3.42 C ATOM 317 O LYS A 37 3.566 19.763 -11.866 1.00 63.02 O ATOM 318 CB LYS A 37 5.375 17.339 -10.492 1.00 42.52 C ATOM 319 CG LYS A 37 4.597 16.220 -9.821 1.00 70.12 C ATOM 320 CD LYS A 37 3.166 16.637 -9.524 1.00 4.05 C ATOM 321 CE LYS A 37 2.968 16.939 -8.046 1.00 74.41 C ATOM 322 NZ LYS A 37 2.050 18.092 -7.834 1.00 4.41 N ATOM 0 H LYS A 37 6.697 17.170 -12.651 1.00 3.15 H new ATOM 0 HA LYS A 37 3.851 17.265 -12.007 1.00 22.03 H new ATOM 0 HB2 LYS A 37 6.417 17.035 -10.594 1.00 42.52 H new ATOM 0 HB3 LYS A 37 5.360 18.218 -9.847 1.00 42.52 H new ATOM 0 HG2 LYS A 37 4.595 15.340 -10.465 1.00 70.12 H new ATOM 0 HG3 LYS A 37 5.094 15.935 -8.894 1.00 70.12 H new ATOM 0 HD2 LYS A 37 2.913 17.518 -10.113 1.00 4.05 H new ATOM 0 HD3 LYS A 37 2.484 15.843 -9.829 1.00 4.05 H new ATOM 0 HE2 LYS A 37 2.566 16.058 -7.546 1.00 74.41 H new ATOM 0 HE3 LYS A 37 3.933 17.154 -7.587 1.00 74.41 H new ATOM 0 HZ1 LYS A 37 1.941 18.266 -6.814 1.00 4.41 H new ATOM 0 HZ2 LYS A 37 2.446 18.939 -8.289 1.00 4.41 H new ATOM 0 HZ3 LYS A 37 1.121 17.877 -8.250 1.00 4.41 H new ATOM 464 N ARG A 46 0.953 37.084 -9.834 1.00 42.13 N ATOM 465 CA ARG A 46 2.285 36.541 -9.599 1.00 3.24 C ATOM 466 C ARG A 46 3.335 37.648 -9.622 1.00 1.35 C ATOM 467 O ARG A 46 3.002 38.787 -9.943 1.00 21.44 O ATOM 468 CB ARG A 46 2.621 35.482 -10.650 1.00 44.23 C ATOM 469 CG ARG A 46 3.606 34.433 -10.165 1.00 33.24 C ATOM 470 CD ARG A 46 3.538 33.171 -11.011 1.00 1.54 C ATOM 471 NE ARG A 46 4.397 33.254 -12.189 1.00 1.41 N ATOM 472 CZ ARG A 46 5.710 33.062 -12.156 1.00 21.21 C ATOM 473 NH1 ARG A 46 6.313 32.776 -11.010 1.00 71.44 N ATOM 474 NH2 ARG A 46 6.424 33.154 -13.271 1.00 32.24 N ATOM 0 HA ARG A 46 2.292 36.078 -8.612 1.00 3.24 H new ATOM 0 HB2 ARG A 46 1.701 34.987 -10.962 1.00 44.23 H new ATOM 0 HB3 ARG A 46 3.033 35.975 -11.531 1.00 44.23 H new ATOM 0 HG2 ARG A 46 4.617 34.839 -10.197 1.00 33.24 H new ATOM 0 HG3 ARG A 46 3.394 34.187 -9.125 1.00 33.24 H new ATOM 0 HD2 ARG A 46 3.834 32.313 -10.407 1.00 1.54 H new ATOM 0 HD3 ARG A 46 2.508 33.000 -11.325 1.00 1.54 H new ATOM 0 HE ARG A 46 3.964 33.472 -13.087 1.00 1.41 H new ATOM 0 HH11 ARG A 46 5.768 32.703 -10.151 1.00 71.44 H new ATOM 0 HH12 ARG A 46 7.322 32.629 -10.987 1.00 71.44 H new ATOM 0 HH21 ARG A 46 5.964 33.373 -14.155 1.00 32.24 H new ATOM 0 HH22 ARG A 46 7.433 33.006 -13.244 1.00 32.24 H new ATOM 488 N CYS A 47 4.566 37.292 -9.284 1.00 60.22 N ATOM 489 CA CYS A 47 5.648 38.263 -9.271 1.00 23.33 C ATOM 490 C CYS A 47 6.769 37.747 -10.175 1.00 5.24 C ATOM 491 O CYS A 47 7.369 36.700 -9.934 1.00 74.14 O ATOM 492 CB CYS A 47 6.143 38.538 -7.849 1.00 5.02 C ATOM 493 SG CYS A 47 7.393 39.873 -7.869 1.00 23.21 S ATOM 0 H CYS A 47 4.838 36.346 -9.017 1.00 60.22 H new ATOM 0 HA CYS A 47 5.287 39.218 -9.652 1.00 23.33 H new ATOM 0 HB2 CYS A 47 5.305 38.822 -7.212 1.00 5.02 H new ATOM 0 HB3 CYS A 47 6.574 37.632 -7.423 1.00 5.02 H new ATOM 0 HG CYS A 47 7.422 40.423 -9.047 1.00 23.21 H new ATOM 498 N GLN A 48 7.036 38.510 -11.229 1.00 62.32 N ATOM 499 CA GLN A 48 8.076 38.153 -12.186 1.00 12.34 C ATOM 500 C GLN A 48 9.392 38.845 -11.845 1.00 65.44 C ATOM 501 O GLN A 48 10.211 39.113 -12.724 1.00 34.23 O ATOM 502 CB GLN A 48 7.643 38.525 -13.605 1.00 35.40 C ATOM 503 CG GLN A 48 7.824 37.399 -14.611 1.00 73.35 C ATOM 504 CD GLN A 48 8.730 37.786 -15.763 1.00 52.04 C ATOM 505 OE1 GLN A 48 8.543 38.828 -16.393 1.00 53.40 O ATOM 506 NE2 GLN A 48 9.721 36.948 -16.045 1.00 1.33 N ATOM 0 H GLN A 48 6.547 39.379 -11.442 1.00 62.32 H new ATOM 0 HA GLN A 48 8.229 37.075 -12.131 1.00 12.34 H new ATOM 0 HB2 GLN A 48 6.594 38.822 -13.590 1.00 35.40 H new ATOM 0 HB3 GLN A 48 8.216 39.392 -13.935 1.00 35.40 H new ATOM 0 HG2 GLN A 48 8.239 36.528 -14.104 1.00 73.35 H new ATOM 0 HG3 GLN A 48 6.850 37.106 -15.002 1.00 73.35 H new ATOM 0 HE21 GLN A 48 9.840 36.096 -15.497 1.00 1.33 H new ATOM 0 HE22 GLN A 48 10.364 37.157 -16.809 1.00 1.33 H new ATOM 515 N LEU A 49 9.586 39.137 -10.564 1.00 22.34 N ATOM 516 CA LEU A 49 10.801 39.800 -10.105 1.00 12.24 C ATOM 517 C LEU A 49 11.483 38.990 -9.006 1.00 12.44 C ATOM 518 O LEU A 49 12.712 38.954 -8.959 1.00 1.11 O ATOM 519 CB LEU A 49 10.478 41.204 -9.592 1.00 22.31 C ATOM 520 CG LEU A 49 11.158 42.360 -10.325 1.00 74.12 C ATOM 521 CD1 LEU A 49 10.211 43.542 -10.454 1.00 43.02 C ATOM 522 CD2 LEU A 49 12.434 42.772 -9.604 1.00 51.42 C ATOM 0 H LEU A 49 8.917 38.925 -9.824 1.00 22.34 H new ATOM 0 HA LEU A 49 11.484 39.877 -10.951 1.00 12.24 H new ATOM 0 HB2 LEU A 49 9.399 41.350 -9.647 1.00 22.31 H new ATOM 0 HB3 LEU A 49 10.753 41.256 -8.539 1.00 22.31 H new ATOM 0 HG LEU A 49 11.423 42.023 -11.327 1.00 74.12 H new ATOM 0 HD11 LEU A 49 10.713 44.355 -10.978 1.00 43.02 H new ATOM 0 HD12 LEU A 49 9.326 43.240 -11.015 1.00 43.02 H new ATOM 0 HD13 LEU A 49 9.913 43.880 -9.461 1.00 43.02 H new ATOM 0 HD21 LEU A 49 12.905 43.596 -10.140 1.00 51.42 H new ATOM 0 HD22 LEU A 49 12.192 43.090 -8.590 1.00 51.42 H new ATOM 0 HD23 LEU A 49 13.120 41.926 -9.565 1.00 51.42 H new ATOM 534 N CYS A 50 10.680 38.363 -8.159 1.00 33.54 N ATOM 535 CA CYS A 50 11.219 37.559 -7.074 1.00 5.30 C ATOM 536 C CYS A 50 10.533 36.192 -7.103 1.00 41.13 C ATOM 537 O CYS A 50 10.598 35.409 -6.157 1.00 21.24 O ATOM 538 CB CYS A 50 11.052 38.253 -5.721 1.00 24.43 C ATOM 539 SG CYS A 50 9.340 38.031 -5.110 1.00 35.31 S ATOM 0 H CYS A 50 9.661 38.395 -8.202 1.00 33.54 H new ATOM 0 HA CYS A 50 12.292 37.428 -7.212 1.00 5.30 H new ATOM 0 HB2 CYS A 50 11.760 37.841 -5.002 1.00 24.43 H new ATOM 0 HB3 CYS A 50 11.278 39.315 -5.817 1.00 24.43 H new ATOM 0 HG CYS A 50 8.507 38.584 -5.941 1.00 35.31 H new ATOM 544 N ASN A 51 9.867 35.920 -8.222 1.00 70.45 N ATOM 545 CA ASN A 51 9.160 34.658 -8.403 1.00 40.15 C ATOM 546 C ASN A 51 8.093 34.473 -7.328 1.00 1.32 C ATOM 547 O ASN A 51 7.653 33.355 -7.062 1.00 63.22 O ATOM 548 CB ASN A 51 10.145 33.487 -8.367 1.00 61.54 C ATOM 549 CG ASN A 51 10.118 32.670 -9.644 1.00 22.11 C ATOM 550 OD1 ASN A 51 9.907 33.204 -10.732 1.00 71.14 O ATOM 551 ND2 ASN A 51 10.331 31.365 -9.515 1.00 63.10 N ATOM 0 H ASN A 51 9.803 36.557 -9.016 1.00 70.45 H new ATOM 0 HA ASN A 51 8.670 34.682 -9.376 1.00 40.15 H new ATOM 0 HB2 ASN A 51 11.153 33.868 -8.204 1.00 61.54 H new ATOM 0 HB3 ASN A 51 9.908 32.842 -7.521 1.00 61.54 H new ATOM 0 HD21 ASN A 51 10.324 30.763 -10.339 1.00 63.10 H new ATOM 0 HD22 ASN A 51 10.502 30.965 -8.592 1.00 63.10 H new ATOM 558 N GLY A 52 7.682 35.578 -6.713 1.00 65.13 N ATOM 559 CA GLY A 52 6.670 35.516 -5.674 1.00 55.50 C ATOM 560 C GLY A 52 5.319 35.081 -6.207 1.00 33.45 C ATOM 561 O GLY A 52 5.042 35.214 -7.399 1.00 60.12 O ATOM 0 H GLY A 52 8.032 36.515 -6.916 1.00 65.13 H new ATOM 0 HA2 GLY A 52 6.992 34.821 -4.898 1.00 55.50 H new ATOM 0 HA3 GLY A 52 6.574 36.495 -5.205 1.00 55.50 H new ATOM 565 N MET A 53 4.477 34.558 -5.323 1.00 24.31 N ATOM 566 CA MET A 53 3.148 34.101 -5.710 1.00 41.14 C ATOM 567 C MET A 53 2.072 34.790 -4.877 1.00 43.32 C ATOM 568 O MET A 53 1.794 34.387 -3.748 1.00 71.00 O ATOM 569 CB MET A 53 3.040 32.584 -5.551 1.00 43.10 C ATOM 570 CG MET A 53 3.109 31.827 -6.867 1.00 71.02 C ATOM 571 SD MET A 53 3.329 30.053 -6.639 1.00 20.11 S ATOM 572 CE MET A 53 1.750 29.438 -7.220 1.00 74.41 C ATOM 0 H MET A 53 4.692 34.440 -4.333 1.00 24.31 H new ATOM 0 HA MET A 53 2.993 34.360 -6.757 1.00 41.14 H new ATOM 0 HB2 MET A 53 3.842 32.237 -4.900 1.00 43.10 H new ATOM 0 HB3 MET A 53 2.100 32.345 -5.053 1.00 43.10 H new ATOM 0 HG2 MET A 53 2.194 32.006 -7.432 1.00 71.02 H new ATOM 0 HG3 MET A 53 3.934 32.217 -7.463 1.00 71.02 H new ATOM 0 HE1 MET A 53 1.732 28.351 -7.141 1.00 74.41 H new ATOM 0 HE2 MET A 53 0.949 29.859 -6.612 1.00 74.41 H new ATOM 0 HE3 MET A 53 1.607 29.729 -8.261 1.00 74.41 H new ATOM 582 N GLY A 54 1.468 35.831 -5.442 1.00 63.24 N ATOM 583 CA GLY A 54 0.429 36.560 -4.736 1.00 34.13 C ATOM 584 C GLY A 54 0.430 38.038 -5.069 1.00 65.15 C ATOM 585 O GLY A 54 -0.580 38.581 -5.520 1.00 34.22 O ATOM 0 H GLY A 54 1.679 36.183 -6.376 1.00 63.24 H new ATOM 0 HA2 GLY A 54 -0.543 36.135 -4.986 1.00 34.13 H new ATOM 0 HA3 GLY A 54 0.566 36.433 -3.662 1.00 34.13 H new ATOM 589 N HIS A 55 1.564 38.694 -4.845 1.00 31.23 N ATOM 590 CA HIS A 55 1.691 40.120 -5.123 1.00 64.34 C ATOM 591 C HIS A 55 2.117 40.356 -6.568 1.00 41.25 C ATOM 592 O HIS A 55 2.193 39.420 -7.364 1.00 61.32 O ATOM 593 CB HIS A 55 2.701 40.760 -4.170 1.00 12.22 C ATOM 594 CG HIS A 55 4.068 40.151 -4.250 1.00 44.34 C ATOM 595 ND1 HIS A 55 4.376 38.921 -3.709 1.00 34.41 N ATOM 596 CD2 HIS A 55 5.209 40.610 -4.815 1.00 34.23 C ATOM 597 CE1 HIS A 55 5.650 38.651 -3.935 1.00 3.25 C ATOM 598 NE2 HIS A 55 6.177 39.659 -4.605 1.00 71.03 N ATOM 0 H HIS A 55 2.408 38.261 -4.472 1.00 31.23 H new ATOM 0 HA HIS A 55 0.716 40.582 -4.970 1.00 64.34 H new ATOM 0 HB2 HIS A 55 2.773 41.825 -4.391 1.00 12.22 H new ATOM 0 HB3 HIS A 55 2.332 40.671 -3.148 1.00 12.22 H new ATOM 0 HD2 HIS A 55 5.335 41.549 -5.334 1.00 34.23 H new ATOM 0 HE1 HIS A 55 6.171 37.758 -3.624 1.00 3.25 H new ATOM 0 HE2 HIS A 55 7.146 39.721 -4.916 1.00 71.03 H new ATOM 606 N ASN A 56 2.392 41.613 -6.902 1.00 32.01 N ATOM 607 CA ASN A 56 2.809 41.971 -8.253 1.00 74.31 C ATOM 608 C ASN A 56 4.209 42.577 -8.248 1.00 25.43 C ATOM 609 O ASN A 56 4.629 43.185 -7.263 1.00 71.11 O ATOM 610 CB ASN A 56 1.816 42.958 -8.870 1.00 33.11 C ATOM 611 CG ASN A 56 1.062 42.362 -10.043 1.00 44.31 C ATOM 612 OD1 ASN A 56 1.662 41.928 -11.026 1.00 3.12 O ATOM 613 ND2 ASN A 56 -0.263 42.339 -9.943 1.00 74.21 N ATOM 0 H ASN A 56 2.334 42.400 -6.256 1.00 32.01 H new ATOM 0 HA ASN A 56 2.829 41.062 -8.854 1.00 74.31 H new ATOM 0 HB2 ASN A 56 1.104 43.277 -8.109 1.00 33.11 H new ATOM 0 HB3 ASN A 56 2.351 43.849 -9.200 1.00 33.11 H new ATOM 0 HD21 ASN A 56 -0.825 41.950 -10.700 1.00 74.21 H new ATOM 0 HD22 ASN A 56 -0.718 42.710 -9.109 1.00 74.21 H new ATOM 620 N ALA A 57 4.926 42.408 -9.353 1.00 11.51 N ATOM 621 CA ALA A 57 6.277 42.940 -9.477 1.00 31.32 C ATOM 622 C ALA A 57 6.292 44.452 -9.276 1.00 34.34 C ATOM 623 O ALA A 57 7.244 45.006 -8.724 1.00 42.41 O ATOM 624 CB ALA A 57 6.864 42.581 -10.834 1.00 1.34 C ATOM 0 H ALA A 57 4.593 41.906 -10.176 1.00 11.51 H new ATOM 0 HA ALA A 57 6.891 42.489 -8.697 1.00 31.32 H new ATOM 0 HB1 ALA A 57 7.873 42.985 -10.912 1.00 1.34 H new ATOM 0 HB2 ALA A 57 6.898 41.497 -10.940 1.00 1.34 H new ATOM 0 HB3 ALA A 57 6.242 43.004 -11.623 1.00 1.34 H new ATOM 630 N LYS A 58 5.234 45.115 -9.728 1.00 24.23 N ATOM 631 CA LYS A 58 5.124 46.563 -9.598 1.00 24.32 C ATOM 632 C LYS A 58 5.107 46.977 -8.130 1.00 31.42 C ATOM 633 O LYS A 58 5.431 48.116 -7.793 1.00 54.33 O ATOM 634 CB LYS A 58 3.857 47.064 -10.294 1.00 11.32 C ATOM 635 CG LYS A 58 3.966 47.091 -11.809 1.00 3.15 C ATOM 636 CD LYS A 58 3.679 48.476 -12.363 1.00 40.52 C ATOM 637 CE LYS A 58 4.830 49.432 -12.098 1.00 33.35 C ATOM 638 NZ LYS A 58 4.424 50.557 -11.212 1.00 60.23 N ATOM 0 H LYS A 58 4.439 44.672 -10.188 1.00 24.23 H new ATOM 0 HA LYS A 58 5.995 47.013 -10.075 1.00 24.32 H new ATOM 0 HB2 LYS A 58 3.020 46.426 -10.010 1.00 11.32 H new ATOM 0 HB3 LYS A 58 3.629 48.068 -9.936 1.00 11.32 H new ATOM 0 HG2 LYS A 58 4.966 46.778 -12.109 1.00 3.15 H new ATOM 0 HG3 LYS A 58 3.266 46.374 -12.238 1.00 3.15 H new ATOM 0 HD2 LYS A 58 3.500 48.410 -13.436 1.00 40.52 H new ATOM 0 HD3 LYS A 58 2.768 48.868 -11.911 1.00 40.52 H new ATOM 0 HE2 LYS A 58 5.655 48.888 -11.639 1.00 33.35 H new ATOM 0 HE3 LYS A 58 5.197 49.829 -13.044 1.00 33.35 H new ATOM 0 HZ1 LYS A 58 5.237 51.186 -11.056 1.00 60.23 H new ATOM 0 HZ2 LYS A 58 3.653 51.092 -11.661 1.00 60.23 H new ATOM 0 HZ3 LYS A 58 4.098 50.180 -10.299 1.00 60.23 H new ATOM 652 N GLN A 59 4.729 46.046 -7.260 1.00 11.41 N ATOM 653 CA GLN A 59 4.671 46.315 -5.829 1.00 31.32 C ATOM 654 C GLN A 59 5.683 45.460 -5.072 1.00 0.53 C ATOM 655 O GLN A 59 5.587 45.353 -3.851 1.00 10.04 O ATOM 656 CB GLN A 59 3.263 46.052 -5.294 1.00 41.23 C ATOM 657 CG GLN A 59 2.903 46.897 -4.083 1.00 52.33 C ATOM 658 CD GLN A 59 1.442 46.774 -3.699 1.00 21.25 C ATOM 659 OE1 GLN A 59 1.115 46.387 -2.576 1.00 41.00 O ATOM 660 NE2 GLN A 59 0.554 47.103 -4.629 1.00 34.31 N ATOM 0 H GLN A 59 4.458 45.098 -7.522 1.00 11.41 H new ATOM 0 HA GLN A 59 4.920 47.365 -5.673 1.00 31.32 H new ATOM 0 HB2 GLN A 59 2.541 46.243 -6.087 1.00 41.23 H new ATOM 0 HB3 GLN A 59 3.175 44.998 -5.030 1.00 41.23 H new ATOM 0 HG2 GLN A 59 3.523 46.597 -3.238 1.00 52.33 H new ATOM 0 HG3 GLN A 59 3.133 47.942 -4.292 1.00 52.33 H new ATOM 0 HE21 GLN A 59 0.869 47.419 -5.546 1.00 34.31 H new ATOM 0 HE22 GLN A 59 -0.444 47.040 -4.426 1.00 34.31 H new ATOM 669 N CYS A 60 6.620 44.876 -5.805 1.00 54.23 N ATOM 670 CA CYS A 60 7.636 44.037 -5.192 1.00 42.13 C ATOM 671 C CYS A 60 8.852 44.910 -4.875 1.00 64.42 C ATOM 672 O CYS A 60 9.270 45.758 -5.664 1.00 20.15 O ATOM 673 CB CYS A 60 8.003 42.850 -6.084 1.00 42.44 C ATOM 674 SG CYS A 60 9.129 41.719 -5.189 1.00 63.21 S ATOM 0 H CYS A 60 6.697 44.967 -6.818 1.00 54.23 H new ATOM 0 HA CYS A 60 7.248 43.607 -4.269 1.00 42.13 H new ATOM 0 HB2 CYS A 60 7.101 42.317 -6.383 1.00 42.44 H new ATOM 0 HB3 CYS A 60 8.481 43.205 -6.997 1.00 42.44 H new ATOM 0 HG CYS A 60 8.876 40.492 -5.535 1.00 63.21 H new