USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 252 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 47 CYS SG : rot 172:sc= -0.216 USER MOD Set 1.2: A 50 CYS SG : rot -121:sc= 0.231 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.213 K(o=0.24,f=-1.7!) USER MOD Set 1.4: A 60 CYS SG : rot 180:sc= 0.437 USER MOD Set 2.1: A 21 CYS SG : rot 158:sc= -0.0942 USER MOD Set 2.2: A 24 CYS SG : rot -51:sc= -0.616 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -3.23 X(o=-4.2,f=-4.3) USER MOD Set 2.4: A 34 CYS SG : rot 77:sc= -0.29 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -160:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.739 USER MOD Single : A 31 GLN : amide:sc= -0.202 K(o=-0.2,f=-4.8!) 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) USER MOD Single : A 51 ASN : amide:sc= 0.00369 K(o=0.0037,f=-1.3) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 9.358 1.770 -2.629 1.00 3.21 N ATOM 33 CA ALA A 17 9.805 2.251 -3.931 1.00 52.33 C ATOM 34 C ALA A 17 10.731 3.454 -3.783 1.00 12.42 C ATOM 35 O ALA A 17 10.839 4.280 -4.690 1.00 42.43 O ATOM 36 CB ALA A 17 8.610 2.606 -4.802 1.00 31.40 C ATOM 0 HA ALA A 17 10.366 1.451 -4.413 1.00 52.33 H new ATOM 0 HB1 ALA A 17 8.959 2.964 -5.771 1.00 31.40 H new ATOM 0 HB2 ALA A 17 7.988 1.722 -4.944 1.00 31.40 H new ATOM 0 HB3 ALA A 17 8.025 3.387 -4.316 1.00 31.40 H new ATOM 42 N ARG A 18 11.397 3.545 -2.637 1.00 23.23 N ATOM 43 CA ARG A 18 12.312 4.649 -2.371 1.00 23.43 C ATOM 44 C ARG A 18 13.483 4.632 -3.349 1.00 34.30 C ATOM 45 O ARG A 18 14.523 4.033 -3.077 1.00 30.12 O ATOM 46 CB ARG A 18 12.832 4.574 -0.935 1.00 61.34 C ATOM 47 CG ARG A 18 12.083 5.476 0.032 1.00 63.14 C ATOM 48 CD ARG A 18 12.800 6.803 0.224 1.00 23.11 C ATOM 49 NE ARG A 18 14.130 6.629 0.803 1.00 33.05 N ATOM 50 CZ ARG A 18 15.093 7.539 0.716 1.00 71.14 C ATOM 51 NH1 ARG A 18 14.876 8.682 0.080 1.00 35.41 N ATOM 52 NH2 ARG A 18 16.278 7.308 1.269 1.00 33.42 N ATOM 0 H ARG A 18 11.320 2.868 -1.878 1.00 23.23 H new ATOM 0 HA ARG A 18 11.764 5.582 -2.503 1.00 23.43 H new ATOM 0 HB2 ARG A 18 12.762 3.544 -0.586 1.00 61.34 H new ATOM 0 HB3 ARG A 18 13.888 4.843 -0.926 1.00 61.34 H new ATOM 0 HG2 ARG A 18 11.076 5.656 -0.343 1.00 63.14 H new ATOM 0 HG3 ARG A 18 11.980 4.974 0.994 1.00 63.14 H new ATOM 0 HD2 ARG A 18 12.887 7.310 -0.737 1.00 23.11 H new ATOM 0 HD3 ARG A 18 12.204 7.446 0.872 1.00 23.11 H new ATOM 0 HE ARG A 18 14.330 5.762 1.301 1.00 33.05 H new ATOM 0 HH11 ARG A 18 13.967 8.865 -0.345 1.00 35.41 H new ATOM 0 HH12 ARG A 18 15.618 9.379 0.015 1.00 35.41 H new ATOM 0 HH21 ARG A 18 16.449 6.431 1.761 1.00 33.42 H new ATOM 0 HH22 ARG A 18 17.017 8.008 1.202 1.00 33.42 H new ATOM 66 N GLY A 19 13.306 5.292 -4.489 1.00 13.23 N ATOM 67 CA GLY A 19 14.355 5.339 -5.490 1.00 5.24 C ATOM 68 C GLY A 19 13.809 5.496 -6.895 1.00 13.51 C ATOM 69 O GLY A 19 14.551 5.812 -7.826 1.00 0.43 O ATOM 0 H GLY A 19 12.454 5.795 -4.737 1.00 13.23 H new ATOM 0 HA2 GLY A 19 15.026 6.169 -5.270 1.00 5.24 H new ATOM 0 HA3 GLY A 19 14.948 4.426 -5.434 1.00 5.24 H new ATOM 73 N LEU A 20 12.509 5.273 -7.052 1.00 42.24 N ATOM 74 CA LEU A 20 11.864 5.389 -8.355 1.00 3.43 C ATOM 75 C LEU A 20 10.836 6.517 -8.355 1.00 40.31 C ATOM 76 O LEU A 20 9.907 6.485 -7.550 1.00 15.53 O ATOM 77 CB LEU A 20 11.189 4.069 -8.731 1.00 55.34 C ATOM 78 CG LEU A 20 11.972 3.162 -9.682 1.00 60.24 C ATOM 79 CD1 LEU A 20 11.856 1.708 -9.249 1.00 44.52 C ATOM 80 CD2 LEU A 20 11.479 3.335 -11.111 1.00 41.31 C ATOM 0 H LEU A 20 11.881 5.011 -6.293 1.00 42.24 H new ATOM 0 HA LEU A 20 12.631 5.621 -9.094 1.00 3.43 H new ATOM 0 HB2 LEU A 20 10.987 3.514 -7.815 1.00 55.34 H new ATOM 0 HB3 LEU A 20 10.225 4.294 -9.187 1.00 55.34 H new ATOM 0 HG LEU A 20 13.023 3.449 -9.644 1.00 60.24 H new ATOM 0 HD11 LEU A 20 12.419 1.077 -9.937 1.00 44.52 H new ATOM 0 HD12 LEU A 20 12.258 1.595 -8.242 1.00 44.52 H new ATOM 0 HD13 LEU A 20 10.808 1.408 -9.257 1.00 44.52 H new ATOM 0 HD21 LEU A 20 12.047 2.682 -11.774 1.00 41.31 H new ATOM 0 HD22 LEU A 20 10.422 3.075 -11.165 1.00 41.31 H new ATOM 0 HD23 LEU A 20 11.614 4.372 -11.420 1.00 41.31 H new ATOM 92 N CYS A 21 11.022 7.477 -9.249 1.00 43.53 N ATOM 93 CA CYS A 21 10.106 8.601 -9.342 1.00 15.51 C ATOM 94 C CYS A 21 8.735 8.068 -9.763 1.00 74.12 C ATOM 95 O CYS A 21 8.611 7.168 -10.595 1.00 2.33 O ATOM 96 CB CYS A 21 10.621 9.673 -10.304 1.00 12.50 C ATOM 97 SG CYS A 21 9.408 11.037 -10.429 1.00 41.43 S ATOM 0 H CYS A 21 11.794 7.500 -9.916 1.00 43.53 H new ATOM 0 HA CYS A 21 10.024 9.088 -8.370 1.00 15.51 H new ATOM 0 HB2 CYS A 21 11.579 10.058 -9.953 1.00 12.50 H new ATOM 0 HB3 CYS A 21 10.794 9.237 -11.288 1.00 12.50 H new ATOM 0 HG CYS A 21 10.008 12.115 -10.841 1.00 41.43 H new ATOM 102 N TYR A 22 7.700 8.646 -9.164 1.00 20.21 N ATOM 103 CA TYR A 22 6.328 8.248 -9.455 1.00 21.14 C ATOM 104 C TYR A 22 5.609 9.323 -10.265 1.00 73.22 C ATOM 105 O TYR A 22 4.431 9.605 -10.040 1.00 55.33 O ATOM 106 CB TYR A 22 5.566 7.979 -8.156 1.00 71.21 C ATOM 107 CG TYR A 22 4.229 7.306 -8.367 1.00 64.04 C ATOM 108 CD1 TYR A 22 4.085 6.279 -9.291 1.00 75.32 C ATOM 109 CD2 TYR A 22 3.110 7.698 -7.643 1.00 61.31 C ATOM 110 CE1 TYR A 22 2.865 5.660 -9.487 1.00 30.24 C ATOM 111 CE2 TYR A 22 1.886 7.085 -7.832 1.00 65.02 C ATOM 112 CZ TYR A 22 1.768 6.067 -8.755 1.00 43.22 C ATOM 113 OH TYR A 22 0.551 5.455 -8.947 1.00 43.24 O ATOM 0 H TYR A 22 7.785 9.392 -8.474 1.00 20.21 H new ATOM 0 HA TYR A 22 6.360 7.333 -10.046 1.00 21.14 H new ATOM 0 HB2 TYR A 22 6.180 7.354 -7.507 1.00 71.21 H new ATOM 0 HB3 TYR A 22 5.410 8.923 -7.634 1.00 71.21 H new ATOM 0 HD1 TYR A 22 4.941 5.959 -9.866 1.00 75.32 H new ATOM 0 HD2 TYR A 22 3.198 8.495 -6.920 1.00 61.31 H new ATOM 0 HE1 TYR A 22 2.771 4.862 -10.209 1.00 30.24 H new ATOM 0 HE2 TYR A 22 1.026 7.401 -7.260 1.00 65.02 H new ATOM 0 HH TYR A 22 -0.116 5.859 -8.353 1.00 43.24 H new ATOM 123 N THR A 23 6.327 9.921 -11.212 1.00 72.32 N ATOM 124 CA THR A 23 5.760 10.964 -12.057 1.00 64.32 C ATOM 125 C THR A 23 6.239 10.825 -13.497 1.00 1.33 C ATOM 126 O THR A 23 5.417 10.870 -14.411 1.00 54.21 O ATOM 127 CB THR A 23 6.128 12.367 -11.538 1.00 22.12 C ATOM 128 OG1 THR A 23 5.548 12.580 -10.246 1.00 11.01 O ATOM 129 CG2 THR A 23 5.644 13.443 -12.499 1.00 42.31 C ATOM 0 H THR A 23 7.302 9.700 -11.412 1.00 72.32 H new ATOM 0 HA THR A 23 4.677 10.845 -12.025 1.00 64.32 H new ATOM 0 HB THR A 23 7.214 12.429 -11.463 1.00 22.12 H new ATOM 0 HG1 THR A 23 5.507 13.541 -10.061 1.00 11.01 H new ATOM 0 HG21 THR A 23 5.915 14.425 -12.112 1.00 42.31 H new ATOM 0 HG22 THR A 23 6.109 13.296 -13.474 1.00 42.31 H new ATOM 0 HG23 THR A 23 4.561 13.379 -12.601 1.00 42.31 H new ATOM 137 N CYS A 24 7.542 10.662 -13.668 1.00 44.41 N ATOM 138 CA CYS A 24 8.111 10.519 -14.997 1.00 41.25 C ATOM 139 C CYS A 24 8.606 9.080 -15.156 1.00 25.31 C ATOM 140 O CYS A 24 8.504 8.468 -16.217 1.00 34.53 O ATOM 141 CB CYS A 24 9.226 11.537 -15.248 1.00 14.02 C ATOM 142 SG CYS A 24 10.603 11.260 -14.075 1.00 14.22 S ATOM 0 H CYS A 24 8.221 10.626 -12.908 1.00 44.41 H new ATOM 0 HA CYS A 24 7.346 10.724 -15.746 1.00 41.25 H new ATOM 0 HB2 CYS A 24 9.587 11.448 -16.273 1.00 14.02 H new ATOM 0 HB3 CYS A 24 8.838 12.549 -15.134 1.00 14.02 H new ATOM 0 HG CYS A 24 10.135 11.196 -12.864 1.00 14.22 H new ATOM 147 N GLY A 25 9.150 8.550 -14.064 1.00 63.04 N ATOM 148 CA GLY A 25 9.661 7.191 -14.074 1.00 34.23 C ATOM 149 C GLY A 25 11.176 7.141 -14.063 1.00 3.13 C ATOM 150 O GLY A 25 11.776 6.210 -14.599 1.00 42.15 O ATOM 0 H GLY A 25 9.246 9.037 -13.173 1.00 63.04 H new ATOM 0 HA2 GLY A 25 9.277 6.655 -13.206 1.00 34.23 H new ATOM 0 HA3 GLY A 25 9.290 6.673 -14.958 1.00 34.23 H new ATOM 154 N SER A 26 11.794 8.146 -13.452 1.00 44.14 N ATOM 155 CA SER A 26 13.249 8.216 -13.377 1.00 2.31 C ATOM 156 C SER A 26 13.748 7.724 -12.022 1.00 73.31 C ATOM 157 O SER A 26 13.427 8.284 -10.972 1.00 55.32 O ATOM 158 CB SER A 26 13.725 9.650 -13.618 1.00 71.34 C ATOM 159 OG SER A 26 15.060 9.671 -14.093 1.00 22.31 O ATOM 0 H SER A 26 11.310 8.923 -13.002 1.00 44.14 H new ATOM 0 HA SER A 26 13.659 7.569 -14.152 1.00 2.31 H new ATOM 0 HB2 SER A 26 13.071 10.137 -14.341 1.00 71.34 H new ATOM 0 HB3 SER A 26 13.656 10.220 -12.691 1.00 71.34 H new ATOM 0 HG SER A 26 15.340 10.598 -14.241 1.00 22.31 H new ATOM 165 N PRO A 27 14.552 6.650 -12.042 1.00 15.32 N ATOM 166 CA PRO A 27 15.113 6.057 -10.824 1.00 0.34 C ATOM 167 C PRO A 27 16.163 6.953 -10.175 1.00 23.42 C ATOM 168 O PRO A 27 17.329 6.943 -10.565 1.00 54.15 O ATOM 169 CB PRO A 27 15.752 4.759 -11.324 1.00 63.01 C ATOM 170 CG PRO A 27 16.058 5.016 -12.759 1.00 71.21 C ATOM 171 CD PRO A 27 14.975 5.932 -13.256 1.00 13.34 C ATOM 0 HA PRO A 27 14.354 5.906 -10.056 1.00 0.34 H new ATOM 0 HB2 PRO A 27 16.656 4.521 -10.763 1.00 63.01 H new ATOM 0 HB3 PRO A 27 15.073 3.914 -11.209 1.00 63.01 H new ATOM 0 HG2 PRO A 27 17.040 5.475 -12.872 1.00 71.21 H new ATOM 0 HG3 PRO A 27 16.074 4.086 -13.327 1.00 71.21 H new ATOM 0 HD2 PRO A 27 15.346 6.616 -14.019 1.00 13.34 H new ATOM 0 HD3 PRO A 27 14.151 5.375 -13.701 1.00 13.34 H new ATOM 179 N GLY A 28 15.740 7.727 -9.180 1.00 1.01 N ATOM 180 CA GLY A 28 16.656 8.617 -8.492 1.00 22.23 C ATOM 181 C GLY A 28 15.937 9.683 -7.689 1.00 32.42 C ATOM 182 O GLY A 28 15.966 9.669 -6.457 1.00 54.11 O ATOM 0 H GLY A 28 14.779 7.753 -8.838 1.00 1.01 H new ATOM 0 HA2 GLY A 28 17.293 8.034 -7.827 1.00 22.23 H new ATOM 0 HA3 GLY A 28 17.310 9.095 -9.222 1.00 22.23 H new ATOM 186 N HIS A 29 15.288 10.611 -8.386 1.00 71.12 N ATOM 187 CA HIS A 29 14.559 11.689 -7.729 1.00 3.14 C ATOM 188 C HIS A 29 13.109 11.288 -7.475 1.00 64.44 C ATOM 189 O HIS A 29 12.650 10.247 -7.946 1.00 42.55 O ATOM 190 CB HIS A 29 14.607 12.959 -8.580 1.00 72.00 C ATOM 191 CG HIS A 29 13.813 12.861 -9.847 1.00 71.44 C ATOM 192 ND1 HIS A 29 14.394 12.736 -11.090 1.00 14.02 N ATOM 193 CD2 HIS A 29 12.476 12.868 -10.056 1.00 10.21 C ATOM 194 CE1 HIS A 29 13.448 12.672 -12.011 1.00 2.21 C ATOM 195 NE2 HIS A 29 12.275 12.750 -11.410 1.00 65.34 N ATOM 0 H HIS A 29 15.252 10.638 -9.405 1.00 71.12 H new ATOM 0 HA HIS A 29 15.037 11.885 -6.769 1.00 3.14 H new ATOM 0 HB2 HIS A 29 14.233 13.796 -7.990 1.00 72.00 H new ATOM 0 HB3 HIS A 29 15.645 13.182 -8.828 1.00 72.00 H new ATOM 0 HD1 HIS A 29 15.397 12.699 -11.271 1.00 14.02 H new ATOM 0 HD2 HIS A 29 11.710 12.951 -9.299 1.00 10.21 H new ATOM 0 HE1 HIS A 29 13.607 12.573 -13.075 1.00 2.21 H new ATOM 203 N TYR A 30 12.393 12.120 -6.725 1.00 32.33 N ATOM 204 CA TYR A 30 10.997 11.850 -6.405 1.00 32.15 C ATOM 205 C TYR A 30 10.080 12.887 -7.048 1.00 70.54 C ATOM 206 O TYR A 30 10.546 13.861 -7.638 1.00 24.32 O ATOM 207 CB TYR A 30 10.791 11.841 -4.890 1.00 75.44 C ATOM 208 CG TYR A 30 10.523 10.464 -4.324 1.00 32.34 C ATOM 209 CD1 TYR A 30 11.464 9.448 -4.439 1.00 21.13 C ATOM 210 CD2 TYR A 30 9.326 10.179 -3.675 1.00 44.42 C ATOM 211 CE1 TYR A 30 11.222 8.189 -3.924 1.00 10.12 C ATOM 212 CE2 TYR A 30 9.077 8.923 -3.156 1.00 42.42 C ATOM 213 CZ TYR A 30 10.029 7.932 -3.283 1.00 20.44 C ATOM 214 OH TYR A 30 9.783 6.679 -2.768 1.00 0.14 O ATOM 0 H TYR A 30 12.757 12.986 -6.328 1.00 32.33 H new ATOM 0 HA TYR A 30 10.743 10.868 -6.805 1.00 32.15 H new ATOM 0 HB2 TYR A 30 11.676 12.257 -4.409 1.00 75.44 H new ATOM 0 HB3 TYR A 30 9.956 12.496 -4.641 1.00 75.44 H new ATOM 0 HD1 TYR A 30 12.400 9.646 -4.939 1.00 21.13 H new ATOM 0 HD2 TYR A 30 8.579 10.952 -3.575 1.00 44.42 H new ATOM 0 HE1 TYR A 30 11.964 7.410 -4.023 1.00 10.12 H new ATOM 0 HE2 TYR A 30 8.143 8.718 -2.654 1.00 42.42 H new ATOM 0 HH TYR A 30 8.898 6.666 -2.348 1.00 0.14 H new ATOM 224 N GLN A 31 8.774 12.669 -6.927 1.00 2.10 N ATOM 225 CA GLN A 31 7.792 13.585 -7.495 1.00 51.12 C ATOM 226 C GLN A 31 8.052 15.016 -7.035 1.00 34.12 C ATOM 227 O GLN A 31 7.939 15.959 -7.818 1.00 42.33 O ATOM 228 CB GLN A 31 6.377 13.158 -7.099 1.00 4.00 C ATOM 229 CG GLN A 31 5.312 14.185 -7.448 1.00 53.20 C ATOM 230 CD GLN A 31 4.821 14.951 -6.236 1.00 1.14 C ATOM 231 OE1 GLN A 31 5.581 15.218 -5.306 1.00 65.10 O ATOM 232 NE2 GLN A 31 3.542 15.310 -6.241 1.00 62.32 N ATOM 0 H GLN A 31 8.372 11.867 -6.441 1.00 2.10 H new ATOM 0 HA GLN A 31 7.884 13.550 -8.581 1.00 51.12 H new ATOM 0 HB2 GLN A 31 6.138 12.217 -7.594 1.00 4.00 H new ATOM 0 HB3 GLN A 31 6.350 12.969 -6.026 1.00 4.00 H new ATOM 0 HG2 GLN A 31 5.715 14.887 -8.178 1.00 53.20 H new ATOM 0 HG3 GLN A 31 4.469 13.682 -7.921 1.00 53.20 H new ATOM 0 HE21 GLN A 31 2.947 15.068 -7.033 1.00 62.32 H new ATOM 0 HE22 GLN A 31 3.155 15.828 -5.452 1.00 62.32 H new ATOM 241 N ALA A 32 8.399 15.169 -5.762 1.00 53.04 N ATOM 242 CA ALA A 32 8.676 16.485 -5.199 1.00 55.51 C ATOM 243 C ALA A 32 9.861 17.143 -5.900 1.00 72.01 C ATOM 244 O ALA A 32 10.048 18.356 -5.811 1.00 13.54 O ATOM 245 CB ALA A 32 8.940 16.374 -3.705 1.00 31.31 C ATOM 0 H ALA A 32 8.495 14.398 -5.101 1.00 53.04 H new ATOM 0 HA ALA A 32 7.799 17.113 -5.357 1.00 55.51 H new ATOM 0 HB1 ALA A 32 9.145 17.364 -3.297 1.00 31.31 H new ATOM 0 HB2 ALA A 32 8.064 15.953 -3.211 1.00 31.31 H new ATOM 0 HB3 ALA A 32 9.800 15.726 -3.535 1.00 31.31 H new ATOM 251 N GLN A 33 10.656 16.334 -6.593 1.00 3.32 N ATOM 252 CA GLN A 33 11.823 16.840 -7.307 1.00 31.15 C ATOM 253 C GLN A 33 11.766 16.457 -8.782 1.00 72.05 C ATOM 254 O GLN A 33 12.792 16.517 -9.459 1.00 33.34 O ATOM 255 CB GLN A 33 13.106 16.300 -6.676 1.00 42.33 C ATOM 256 CG GLN A 33 14.095 17.386 -6.282 1.00 1.44 C ATOM 257 CD GLN A 33 15.518 16.874 -6.187 1.00 53.41 C ATOM 258 OE1 GLN A 33 15.893 16.224 -5.211 1.00 20.43 O ATOM 259 NE2 GLN A 33 16.321 17.163 -7.205 1.00 51.21 N ATOM 0 H GLN A 33 10.514 15.327 -6.675 1.00 3.32 H new ATOM 0 HA GLN A 33 11.821 17.927 -7.233 1.00 31.15 H new ATOM 0 HB2 GLN A 33 12.848 15.717 -5.792 1.00 42.33 H new ATOM 0 HB3 GLN A 33 13.587 15.619 -7.378 1.00 42.33 H new ATOM 0 HG2 GLN A 33 14.052 18.194 -7.013 1.00 1.44 H new ATOM 0 HG3 GLN A 33 13.800 17.809 -5.322 1.00 1.44 H new ATOM 0 HE21 GLN A 33 15.969 17.705 -7.994 1.00 51.21 H new ATOM 0 HE22 GLN A 33 17.290 16.843 -7.197 1.00 51.21 H new ATOM 268 N CYS A 34 10.585 16.073 -9.243 1.00 51.21 N ATOM 269 CA CYS A 34 10.413 15.684 -10.632 1.00 2.32 C ATOM 270 C CYS A 34 10.514 16.941 -11.498 1.00 35.11 C ATOM 271 O CYS A 34 9.798 17.928 -11.328 1.00 25.33 O ATOM 272 CB CYS A 34 9.093 14.942 -10.853 1.00 42.52 C ATOM 273 SG CYS A 34 9.054 14.222 -12.535 1.00 51.43 S ATOM 0 H CYS A 34 9.737 16.023 -8.678 1.00 51.21 H new ATOM 0 HA CYS A 34 11.198 14.984 -10.917 1.00 2.32 H new ATOM 0 HB2 CYS A 34 8.980 14.154 -10.108 1.00 42.52 H new ATOM 0 HB3 CYS A 34 8.255 15.627 -10.722 1.00 42.52 H new ATOM 0 HG CYS A 34 9.786 13.148 -12.565 1.00 51.43 H new ATOM 278 N PRO A 35 11.443 16.891 -12.465 1.00 71.34 N ATOM 279 CA PRO A 35 11.681 18.001 -13.392 1.00 63.12 C ATOM 280 C PRO A 35 10.531 18.194 -14.373 1.00 34.33 C ATOM 281 O PRO A 35 10.450 19.213 -15.059 1.00 14.31 O ATOM 282 CB PRO A 35 12.952 17.576 -14.134 1.00 25.05 C ATOM 283 CG PRO A 35 12.961 16.089 -14.049 1.00 24.44 C ATOM 284 CD PRO A 35 12.332 15.746 -12.726 1.00 15.35 C ATOM 0 HA PRO A 35 11.773 18.954 -12.872 1.00 63.12 H new ATOM 0 HB2 PRO A 35 12.937 17.913 -15.170 1.00 25.05 H new ATOM 0 HB3 PRO A 35 13.842 18.004 -13.672 1.00 25.05 H new ATOM 0 HG2 PRO A 35 12.401 15.648 -14.873 1.00 24.44 H new ATOM 0 HG3 PRO A 35 13.978 15.701 -14.110 1.00 24.44 H new ATOM 0 HD2 PRO A 35 11.777 14.809 -12.776 1.00 15.35 H new ATOM 0 HD3 PRO A 35 13.081 15.632 -11.942 1.00 15.35 H new ATOM 292 N LYS A 36 9.640 17.209 -14.436 1.00 43.21 N ATOM 293 CA LYS A 36 8.492 17.271 -15.331 1.00 54.20 C ATOM 294 C LYS A 36 7.249 17.754 -14.591 1.00 13.25 C ATOM 295 O LYS A 36 6.168 17.856 -15.171 1.00 75.02 O ATOM 296 CB LYS A 36 8.228 15.896 -15.950 1.00 12.21 C ATOM 297 CG LYS A 36 7.580 15.962 -17.322 1.00 13.21 C ATOM 298 CD LYS A 36 8.304 15.077 -18.323 1.00 2.55 C ATOM 299 CE LYS A 36 7.832 15.342 -19.745 1.00 31.05 C ATOM 300 NZ LYS A 36 7.819 14.100 -20.566 1.00 30.00 N ATOM 0 H LYS A 36 9.692 16.358 -13.877 1.00 43.21 H new ATOM 0 HA LYS A 36 8.720 17.983 -16.124 1.00 54.20 H new ATOM 0 HB2 LYS A 36 9.171 15.355 -16.028 1.00 12.21 H new ATOM 0 HB3 LYS A 36 7.586 15.323 -15.281 1.00 12.21 H new ATOM 0 HG2 LYS A 36 6.537 15.652 -17.248 1.00 13.21 H new ATOM 0 HG3 LYS A 36 7.582 16.992 -17.677 1.00 13.21 H new ATOM 0 HD2 LYS A 36 9.378 15.253 -18.256 1.00 2.55 H new ATOM 0 HD3 LYS A 36 8.136 14.030 -18.072 1.00 2.55 H new ATOM 0 HE2 LYS A 36 6.831 15.772 -19.721 1.00 31.05 H new ATOM 0 HE3 LYS A 36 8.484 16.080 -20.213 1.00 31.05 H new ATOM 0 HZ1 LYS A 36 7.492 14.323 -21.528 1.00 30.00 H new ATOM 0 HZ2 LYS A 36 8.779 13.703 -20.610 1.00 30.00 H new ATOM 0 HZ3 LYS A 36 7.177 13.405 -20.134 1.00 30.00 H new ATOM 314 N LYS A 37 7.410 18.053 -13.307 1.00 74.33 N ATOM 315 CA LYS A 37 6.302 18.528 -12.487 1.00 64.12 C ATOM 316 C LYS A 37 6.281 20.053 -12.433 1.00 62.22 C ATOM 317 O LYS A 37 5.742 20.643 -11.495 1.00 51.34 O ATOM 318 CB LYS A 37 6.408 17.959 -11.070 1.00 42.43 C ATOM 319 CG LYS A 37 5.229 17.088 -10.675 1.00 73.33 C ATOM 320 CD LYS A 37 4.070 17.921 -10.152 1.00 43.32 C ATOM 321 CE LYS A 37 3.190 17.121 -9.205 1.00 44.15 C ATOM 322 NZ LYS A 37 1.755 17.180 -9.599 1.00 62.45 N ATOM 0 H LYS A 37 8.298 17.975 -12.811 1.00 74.33 H new ATOM 0 HA LYS A 37 5.373 18.184 -12.941 1.00 64.12 H new ATOM 0 HB2 LYS A 37 7.324 17.374 -10.990 1.00 42.43 H new ATOM 0 HB3 LYS A 37 6.493 18.783 -10.362 1.00 42.43 H new ATOM 0 HG2 LYS A 37 4.901 16.506 -11.536 1.00 73.33 H new ATOM 0 HG3 LYS A 37 5.541 16.377 -9.910 1.00 73.33 H new ATOM 0 HD2 LYS A 37 4.456 18.800 -9.636 1.00 43.32 H new ATOM 0 HD3 LYS A 37 3.472 18.280 -10.990 1.00 43.32 H new ATOM 0 HE2 LYS A 37 3.521 16.082 -9.192 1.00 44.15 H new ATOM 0 HE3 LYS A 37 3.304 17.505 -8.191 1.00 44.15 H new ATOM 0 HZ1 LYS A 37 1.188 16.622 -8.929 1.00 62.45 H new ATOM 0 HZ2 LYS A 37 1.432 18.169 -9.587 1.00 62.45 H new ATOM 0 HZ3 LYS A 37 1.642 16.790 -10.557 1.00 62.45 H new ATOM 464 N ARG A 46 -1.718 37.325 -8.799 1.00 22.35 N ATOM 465 CA ARG A 46 -0.367 36.814 -8.606 1.00 14.33 C ATOM 466 C ARG A 46 0.671 37.887 -8.921 1.00 51.42 C ATOM 467 O ARG A 46 0.304 38.956 -9.407 1.00 13.21 O ATOM 468 CB ARG A 46 -0.132 35.588 -9.491 1.00 71.34 C ATOM 469 CG ARG A 46 0.905 34.625 -8.934 1.00 13.23 C ATOM 470 CD ARG A 46 0.764 33.240 -9.545 1.00 71.31 C ATOM 471 NE ARG A 46 1.956 32.424 -9.335 1.00 51.53 N ATOM 472 CZ ARG A 46 3.090 32.593 -10.008 1.00 73.30 C ATOM 473 NH1 ARG A 46 3.182 33.541 -10.929 1.00 2.30 N ATOM 474 NH2 ARG A 46 4.132 31.810 -9.760 1.00 41.43 N ATOM 0 HA ARG A 46 -0.261 36.526 -7.560 1.00 14.33 H new ATOM 0 HB2 ARG A 46 -1.075 35.058 -9.621 1.00 71.34 H new ATOM 0 HB3 ARG A 46 0.186 35.919 -10.480 1.00 71.34 H new ATOM 0 HG2 ARG A 46 1.905 35.011 -9.132 1.00 13.23 H new ATOM 0 HG3 ARG A 46 0.797 34.559 -7.851 1.00 13.23 H new ATOM 0 HD2 ARG A 46 -0.100 32.738 -9.109 1.00 71.31 H new ATOM 0 HD3 ARG A 46 0.573 33.333 -10.614 1.00 71.31 H new ATOM 0 HE ARG A 46 1.917 31.684 -8.634 1.00 51.53 H new ATOM 0 HH11 ARG A 46 2.382 34.143 -11.123 1.00 2.30 H new ATOM 0 HH12 ARG A 46 4.053 33.669 -11.444 1.00 2.30 H new ATOM 0 HH21 ARG A 46 4.063 31.078 -9.053 1.00 41.43 H new ATOM 0 HH22 ARG A 46 5.002 31.940 -10.277 1.00 41.43 H new ATOM 488 N CYS A 47 1.930 37.583 -8.640 1.00 52.14 N ATOM 489 CA CYS A 47 3.003 38.529 -8.897 1.00 51.14 C ATOM 490 C CYS A 47 4.030 37.854 -9.810 1.00 62.45 C ATOM 491 O CYS A 47 4.658 36.855 -9.456 1.00 34.13 O ATOM 492 CB CYS A 47 3.637 39.031 -7.598 1.00 30.24 C ATOM 493 SG CYS A 47 4.885 40.318 -7.969 1.00 53.45 S ATOM 0 H CYS A 47 2.231 36.696 -8.237 1.00 52.14 H new ATOM 0 HA CYS A 47 2.602 39.412 -9.394 1.00 51.14 H new ATOM 0 HB2 CYS A 47 2.868 39.437 -6.941 1.00 30.24 H new ATOM 0 HB3 CYS A 47 4.104 38.202 -7.067 1.00 30.24 H new ATOM 0 HG CYS A 47 5.300 40.853 -6.859 1.00 53.45 H new ATOM 498 N GLN A 48 4.187 38.426 -10.998 1.00 35.15 N ATOM 499 CA GLN A 48 5.128 37.900 -11.981 1.00 65.34 C ATOM 500 C GLN A 48 6.468 38.623 -11.891 1.00 43.14 C ATOM 501 O GLN A 48 7.189 38.739 -12.882 1.00 12.40 O ATOM 502 CB GLN A 48 4.555 38.037 -13.391 1.00 34.42 C ATOM 503 CG GLN A 48 4.633 36.756 -14.206 1.00 34.10 C ATOM 504 CD GLN A 48 3.294 36.053 -14.318 1.00 10.32 C ATOM 505 OE1 GLN A 48 2.736 35.592 -13.322 1.00 25.24 O ATOM 506 NE2 GLN A 48 2.771 35.966 -15.536 1.00 31.44 N ATOM 0 H GLN A 48 3.675 39.254 -11.304 1.00 35.15 H new ATOM 0 HA GLN A 48 5.290 36.844 -11.764 1.00 65.34 H new ATOM 0 HB2 GLN A 48 3.514 38.351 -13.322 1.00 34.42 H new ATOM 0 HB3 GLN A 48 5.092 38.826 -13.917 1.00 34.42 H new ATOM 0 HG2 GLN A 48 5.002 36.987 -15.205 1.00 34.10 H new ATOM 0 HG3 GLN A 48 5.356 36.081 -13.747 1.00 34.10 H new ATOM 0 HE21 GLN A 48 3.268 36.362 -16.334 1.00 31.44 H new ATOM 0 HE22 GLN A 48 1.873 35.503 -15.673 1.00 31.44 H new ATOM 515 N LEU A 49 6.795 39.106 -10.698 1.00 3.23 N ATOM 516 CA LEU A 49 8.050 39.819 -10.479 1.00 61.12 C ATOM 517 C LEU A 49 8.838 39.194 -9.332 1.00 23.23 C ATOM 518 O LEU A 49 10.065 39.150 -9.398 1.00 0.45 O ATOM 519 CB LEU A 49 7.776 41.294 -10.182 1.00 64.20 C ATOM 520 CG LEU A 49 8.391 42.300 -11.154 1.00 5.30 C ATOM 521 CD1 LEU A 49 7.439 43.462 -11.394 1.00 62.54 C ATOM 522 CD2 LEU A 49 9.727 42.804 -10.628 1.00 61.53 C ATOM 0 H LEU A 49 6.210 39.018 -9.867 1.00 3.23 H new ATOM 0 HA LEU A 49 8.646 39.743 -11.388 1.00 61.12 H new ATOM 0 HB2 LEU A 49 6.697 41.446 -10.167 1.00 64.20 H new ATOM 0 HB3 LEU A 49 8.143 41.516 -9.180 1.00 64.20 H new ATOM 0 HG LEU A 49 8.564 41.796 -12.105 1.00 5.30 H new ATOM 0 HD11 LEU A 49 7.894 44.168 -12.089 1.00 62.54 H new ATOM 0 HD12 LEU A 49 6.507 43.087 -11.816 1.00 62.54 H new ATOM 0 HD13 LEU A 49 7.233 43.965 -10.449 1.00 62.54 H new ATOM 0 HD21 LEU A 49 10.149 43.519 -11.334 1.00 61.53 H new ATOM 0 HD22 LEU A 49 9.578 43.290 -9.664 1.00 61.53 H new ATOM 0 HD23 LEU A 49 10.411 41.964 -10.509 1.00 61.53 H new ATOM 534 N CYS A 50 8.124 38.728 -8.317 1.00 12.32 N ATOM 535 CA CYS A 50 8.767 38.110 -7.171 1.00 5.24 C ATOM 536 C CYS A 50 8.081 36.770 -6.899 1.00 40.53 C ATOM 537 O CYS A 50 8.242 36.157 -5.845 1.00 41.23 O ATOM 538 CB CYS A 50 8.738 39.025 -5.945 1.00 63.33 C ATOM 539 SG CYS A 50 7.097 38.940 -5.140 1.00 1.12 S ATOM 0 H CYS A 50 7.106 38.766 -8.265 1.00 12.32 H new ATOM 0 HA CYS A 50 9.821 37.939 -7.391 1.00 5.24 H new ATOM 0 HB2 CYS A 50 9.514 38.727 -5.240 1.00 63.33 H new ATOM 0 HB3 CYS A 50 8.954 40.051 -6.242 1.00 63.33 H new ATOM 0 HG CYS A 50 6.568 40.127 -5.106 1.00 1.12 H new ATOM 544 N ASN A 51 7.305 36.327 -7.883 1.00 53.41 N ATOM 545 CA ASN A 51 6.583 35.065 -7.777 1.00 34.44 C ATOM 546 C ASN A 51 5.628 35.083 -6.587 1.00 13.05 C ATOM 547 O ASN A 51 5.215 34.035 -6.093 1.00 62.45 O ATOM 548 CB ASN A 51 7.565 33.900 -7.638 1.00 14.51 C ATOM 549 CG ASN A 51 7.964 33.317 -8.981 1.00 75.51 C ATOM 550 OD1 ASN A 51 7.172 32.639 -9.635 1.00 21.11 O ATOM 551 ND2 ASN A 51 9.197 33.579 -9.397 1.00 21.20 N ATOM 0 H ASN A 51 7.160 36.823 -8.762 1.00 53.41 H new ATOM 0 HA ASN A 51 5.999 34.933 -8.688 1.00 34.44 H new ATOM 0 HB2 ASN A 51 8.457 34.241 -7.113 1.00 14.51 H new ATOM 0 HB3 ASN A 51 7.114 33.119 -7.025 1.00 14.51 H new ATOM 0 HD21 ASN A 51 9.522 33.213 -10.292 1.00 21.20 H new ATOM 0 HD22 ASN A 51 9.820 34.146 -8.822 1.00 21.20 H new ATOM 558 N GLY A 52 5.280 36.283 -6.133 1.00 42.32 N ATOM 559 CA GLY A 52 4.376 36.417 -5.005 1.00 13.44 C ATOM 560 C GLY A 52 2.980 35.916 -5.319 1.00 74.44 C ATOM 561 O GLY A 52 2.590 35.836 -6.483 1.00 74.41 O ATOM 0 H GLY A 52 5.608 37.165 -6.526 1.00 42.32 H new ATOM 0 HA2 GLY A 52 4.775 35.863 -4.155 1.00 13.44 H new ATOM 0 HA3 GLY A 52 4.325 37.464 -4.707 1.00 13.44 H new ATOM 565 N MET A 53 2.228 35.577 -4.278 1.00 20.32 N ATOM 566 CA MET A 53 0.867 35.081 -4.449 1.00 73.22 C ATOM 567 C MET A 53 -0.123 35.920 -3.647 1.00 74.31 C ATOM 568 O MET A 53 -0.297 35.714 -2.447 1.00 70.43 O ATOM 569 CB MET A 53 0.778 33.615 -4.017 1.00 64.25 C ATOM 570 CG MET A 53 -0.379 32.863 -4.655 1.00 51.11 C ATOM 571 SD MET A 53 -0.360 31.102 -4.268 1.00 12.30 S ATOM 572 CE MET A 53 0.831 30.506 -5.465 1.00 55.32 C ATOM 0 H MET A 53 2.537 35.636 -3.308 1.00 20.32 H new ATOM 0 HA MET A 53 0.609 35.158 -5.505 1.00 73.22 H new ATOM 0 HB2 MET A 53 1.711 33.113 -4.271 1.00 64.25 H new ATOM 0 HB3 MET A 53 0.676 33.570 -2.933 1.00 64.25 H new ATOM 0 HG2 MET A 53 -1.320 33.296 -4.315 1.00 51.11 H new ATOM 0 HG3 MET A 53 -0.340 32.994 -5.736 1.00 51.11 H new ATOM 0 HE1 MET A 53 0.953 29.429 -5.352 1.00 55.32 H new ATOM 0 HE2 MET A 53 0.477 30.727 -6.472 1.00 55.32 H new ATOM 0 HE3 MET A 53 1.789 30.999 -5.301 1.00 55.32 H new ATOM 582 N GLY A 54 -0.769 36.868 -4.320 1.00 62.02 N ATOM 583 CA GLY A 54 -1.733 37.724 -3.653 1.00 53.12 C ATOM 584 C GLY A 54 -1.761 39.125 -4.231 1.00 15.15 C ATOM 585 O GLY A 54 -2.805 39.596 -4.684 1.00 14.03 O ATOM 0 H GLY A 54 -0.642 37.058 -5.314 1.00 62.02 H new ATOM 0 HA2 GLY A 54 -2.725 37.281 -3.734 1.00 53.12 H new ATOM 0 HA3 GLY A 54 -1.494 37.777 -2.591 1.00 53.12 H new ATOM 589 N HIS A 55 -0.613 39.794 -4.217 1.00 73.34 N ATOM 590 CA HIS A 55 -0.511 41.150 -4.744 1.00 63.42 C ATOM 591 C HIS A 55 -0.236 41.131 -6.244 1.00 61.24 C ATOM 592 O HIS A 55 -0.248 40.073 -6.873 1.00 1.15 O ATOM 593 CB HIS A 55 0.595 41.919 -4.020 1.00 50.24 C ATOM 594 CG HIS A 55 1.943 41.277 -4.133 1.00 61.33 C ATOM 595 ND1 HIS A 55 2.303 40.153 -3.421 1.00 42.45 N ATOM 596 CD2 HIS A 55 3.021 41.607 -4.883 1.00 41.35 C ATOM 597 CE1 HIS A 55 3.545 39.820 -3.726 1.00 71.21 C ATOM 598 NE2 HIS A 55 4.003 40.686 -4.612 1.00 64.11 N ATOM 0 H HIS A 55 0.260 39.419 -3.846 1.00 73.34 H new ATOM 0 HA HIS A 55 -1.463 41.652 -4.574 1.00 63.42 H new ATOM 0 HB2 HIS A 55 0.648 42.930 -4.424 1.00 50.24 H new ATOM 0 HB3 HIS A 55 0.332 42.011 -2.966 1.00 50.24 H new ATOM 0 HD1 HIS A 55 1.704 39.656 -2.762 1.00 42.45 H new ATOM 0 HD2 HIS A 55 3.095 42.440 -5.567 1.00 41.35 H new ATOM 0 HE1 HIS A 55 4.092 38.982 -3.320 1.00 71.21 H new ATOM 606 N ASN A 56 0.012 42.307 -6.811 1.00 65.22 N ATOM 607 CA ASN A 56 0.289 42.425 -8.237 1.00 34.01 C ATOM 608 C ASN A 56 1.684 42.994 -8.476 1.00 23.12 C ATOM 609 O ASN A 56 2.205 43.752 -7.657 1.00 35.32 O ATOM 610 CB ASN A 56 -0.758 43.315 -8.910 1.00 30.23 C ATOM 611 CG ASN A 56 -1.338 42.683 -10.160 1.00 72.11 C ATOM 612 OD1 ASN A 56 -0.763 42.784 -11.244 1.00 4.01 O ATOM 613 ND2 ASN A 56 -2.483 42.026 -10.015 1.00 50.14 N ATOM 0 H ASN A 56 0.027 43.192 -6.304 1.00 65.22 H new ATOM 0 HA ASN A 56 0.243 41.427 -8.673 1.00 34.01 H new ATOM 0 HB2 ASN A 56 -1.562 43.522 -8.204 1.00 30.23 H new ATOM 0 HB3 ASN A 56 -0.305 44.273 -9.167 1.00 30.23 H new ATOM 0 HD21 ASN A 56 -2.921 41.580 -10.821 1.00 50.14 H new ATOM 0 HD22 ASN A 56 -2.925 41.968 -9.097 1.00 50.14 H new ATOM 620 N ALA A 57 2.284 42.624 -9.602 1.00 55.24 N ATOM 621 CA ALA A 57 3.618 43.098 -9.950 1.00 71.32 C ATOM 622 C ALA A 57 3.664 44.621 -9.992 1.00 1.24 C ATOM 623 O ALA A 57 4.653 45.235 -9.589 1.00 23.55 O ATOM 624 CB ALA A 57 4.053 42.517 -11.287 1.00 44.25 C ATOM 0 H ALA A 57 1.867 41.997 -10.290 1.00 55.24 H new ATOM 0 HA ALA A 57 4.310 42.760 -9.178 1.00 71.32 H new ATOM 0 HB1 ALA A 57 5.051 42.880 -11.534 1.00 44.25 H new ATOM 0 HB2 ALA A 57 4.068 41.429 -11.223 1.00 44.25 H new ATOM 0 HB3 ALA A 57 3.353 42.826 -12.063 1.00 44.25 H new ATOM 630 N LYS A 58 2.588 45.228 -10.484 1.00 12.52 N ATOM 631 CA LYS A 58 2.505 46.681 -10.580 1.00 71.30 C ATOM 632 C LYS A 58 2.583 47.322 -9.199 1.00 72.32 C ATOM 633 O LYS A 58 2.936 48.493 -9.068 1.00 43.21 O ATOM 634 CB LYS A 58 1.204 47.093 -11.272 1.00 11.21 C ATOM 635 CG LYS A 58 1.353 48.305 -12.176 1.00 51.54 C ATOM 636 CD LYS A 58 1.049 47.962 -13.624 1.00 13.34 C ATOM 637 CE LYS A 58 2.169 47.144 -14.251 1.00 25.53 C ATOM 638 NZ LYS A 58 1.643 45.992 -15.033 1.00 72.04 N ATOM 0 H LYS A 58 1.761 44.736 -10.822 1.00 12.52 H new ATOM 0 HA LYS A 58 3.351 47.030 -11.172 1.00 71.30 H new ATOM 0 HB2 LYS A 58 0.834 46.254 -11.861 1.00 11.21 H new ATOM 0 HB3 LYS A 58 0.451 47.306 -10.514 1.00 11.21 H new ATOM 0 HG2 LYS A 58 0.682 49.095 -11.840 1.00 51.54 H new ATOM 0 HG3 LYS A 58 2.368 48.695 -12.099 1.00 51.54 H new ATOM 0 HD2 LYS A 58 0.115 47.403 -13.678 1.00 13.34 H new ATOM 0 HD3 LYS A 58 0.905 48.880 -14.194 1.00 13.34 H new ATOM 0 HE2 LYS A 58 2.765 47.783 -14.902 1.00 25.53 H new ATOM 0 HE3 LYS A 58 2.834 46.778 -13.468 1.00 25.53 H new ATOM 0 HZ1 LYS A 58 2.437 45.460 -15.444 1.00 72.04 H new ATOM 0 HZ2 LYS A 58 1.095 45.368 -14.406 1.00 72.04 H new ATOM 0 HZ3 LYS A 58 1.029 46.342 -15.796 1.00 72.04 H new ATOM 652 N GLN A 59 2.253 46.546 -8.171 1.00 23.14 N ATOM 653 CA GLN A 59 2.286 47.040 -6.800 1.00 0.00 C ATOM 654 C GLN A 59 3.316 46.278 -5.972 1.00 3.43 C ATOM 655 O GLN A 59 3.274 46.350 -4.745 1.00 70.12 O ATOM 656 CB GLN A 59 0.904 46.917 -6.156 1.00 15.31 C ATOM 657 CG GLN A 59 0.614 47.996 -5.126 1.00 33.12 C ATOM 658 CD GLN A 59 -0.202 47.482 -3.957 1.00 23.23 C ATOM 659 OE1 GLN A 59 0.288 47.403 -2.830 1.00 61.14 O ATOM 660 NE2 GLN A 59 -1.455 47.130 -4.218 1.00 23.52 N ATOM 0 H GLN A 59 1.960 45.573 -8.262 1.00 23.14 H new ATOM 0 HA GLN A 59 2.573 48.091 -6.827 1.00 0.00 H new ATOM 0 HB2 GLN A 59 0.144 46.958 -6.936 1.00 15.31 H new ATOM 0 HB3 GLN A 59 0.820 45.940 -5.680 1.00 15.31 H new ATOM 0 HG2 GLN A 59 1.555 48.402 -4.756 1.00 33.12 H new ATOM 0 HG3 GLN A 59 0.079 48.816 -5.605 1.00 33.12 H new ATOM 0 HE21 GLN A 59 -1.821 47.212 -5.167 1.00 23.52 H new ATOM 0 HE22 GLN A 59 -2.052 46.778 -3.470 1.00 23.52 H new ATOM 669 N CYS A 60 4.207 45.573 -6.653 1.00 60.24 N ATOM 670 CA CYS A 60 5.235 44.807 -5.969 1.00 73.32 C ATOM 671 C CYS A 60 6.439 45.721 -5.732 1.00 71.11 C ATOM 672 O CYS A 60 6.829 46.520 -6.584 1.00 12.00 O ATOM 673 CB CYS A 60 5.619 43.549 -6.752 1.00 24.50 C ATOM 674 SG CYS A 60 6.848 42.575 -5.809 1.00 63.14 S ATOM 0 H CYS A 60 4.239 45.516 -7.671 1.00 60.24 H new ATOM 0 HA CYS A 60 4.852 44.456 -5.010 1.00 73.32 H new ATOM 0 HB2 CYS A 60 4.732 42.944 -6.942 1.00 24.50 H new ATOM 0 HB3 CYS A 60 6.030 43.826 -7.723 1.00 24.50 H new ATOM 0 HG CYS A 60 7.165 41.509 -6.482 1.00 63.14 H new