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= -0.444 USER MOD Set 1.2: A 50 CYS SG : rot -61:sc= 0.455 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.224 K(o=0.034,f=-1.8!) USER MOD Set 1.4: A 60 CYS SG : rot 130:sc= 0.248 USER MOD Set 2.1: A 23 THR OG1 : rot 140:sc= -0.109 USER MOD Set 2.2: A 31 GLN : amide:sc= -0.11 X(o=-0.22,f=-0.52) USER MOD Set 3.1: A 21 CYS SG : rot 40:sc= 0.00551 USER MOD Set 3.2: A 24 CYS SG : rot -54:sc= -0.805 USER MOD Set 3.3: A 29 HIS : no HE2:sc= -2.98 K(o=-4.1,f=-3) USER MOD Set 3.4: A 34 CYS SG : rot 78:sc= -0.353 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= -0.753 USER MOD Single : A 33 GLN : amide:sc= -0.159 X(o=-0.16,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= 0.0424 K(o=0.042,f=-0.99) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -2.05 K(o=-2,f=-4.7!) USER MOD Single : A 58 LYS NZ :NH3+ 148:sc= -0.174 (180deg=-0.832) USER MOD Single : A 59 GLN : amide:sc= -0.224 K(o=-0.22,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 8.882 2.600 -3.703 1.00 42.22 N ATOM 33 CA ALA A 17 8.881 3.077 -5.080 1.00 54.32 C ATOM 34 C ALA A 17 9.886 4.209 -5.270 1.00 35.22 C ATOM 35 O ALA A 17 10.008 4.767 -6.360 1.00 73.21 O ATOM 36 CB ALA A 17 7.486 3.536 -5.478 1.00 72.43 C ATOM 0 HA ALA A 17 9.178 2.250 -5.725 1.00 54.32 H new ATOM 0 HB1 ALA A 17 7.500 3.890 -6.509 1.00 72.43 H new ATOM 0 HB2 ALA A 17 6.790 2.702 -5.390 1.00 72.43 H new ATOM 0 HB3 ALA A 17 7.168 4.345 -4.821 1.00 72.43 H new ATOM 42 N ARG A 18 10.602 4.544 -4.202 1.00 4.00 N ATOM 43 CA ARG A 18 11.595 5.611 -4.251 1.00 30.31 C ATOM 44 C ARG A 18 12.492 5.462 -5.476 1.00 22.11 C ATOM 45 O ARG A 18 13.086 4.409 -5.699 1.00 65.54 O ATOM 46 CB ARG A 18 12.446 5.603 -2.979 1.00 53.12 C ATOM 47 CG ARG A 18 12.151 6.765 -2.043 1.00 23.51 C ATOM 48 CD ARG A 18 13.242 7.823 -2.109 1.00 30.22 C ATOM 49 NE ARG A 18 14.052 7.850 -0.894 1.00 63.31 N ATOM 50 CZ ARG A 18 15.013 8.739 -0.672 1.00 13.32 C ATOM 51 NH1 ARG A 18 15.282 9.670 -1.576 1.00 20.11 N ATOM 52 NH2 ARG A 18 15.707 8.699 0.458 1.00 33.13 N ATOM 0 H ARG A 18 10.513 4.092 -3.292 1.00 4.00 H new ATOM 0 HA ARG A 18 11.067 6.562 -4.321 1.00 30.31 H new ATOM 0 HB2 ARG A 18 12.280 4.667 -2.446 1.00 53.12 H new ATOM 0 HB3 ARG A 18 13.500 5.629 -3.256 1.00 53.12 H new ATOM 0 HG2 ARG A 18 11.192 7.212 -2.307 1.00 23.51 H new ATOM 0 HG3 ARG A 18 12.061 6.397 -1.021 1.00 23.51 H new ATOM 0 HD2 ARG A 18 13.884 7.629 -2.968 1.00 30.22 H new ATOM 0 HD3 ARG A 18 12.789 8.802 -2.264 1.00 30.22 H new ATOM 0 HE ARG A 18 13.870 7.148 -0.177 1.00 63.31 H new ATOM 0 HH11 ARG A 18 14.750 9.705 -2.446 1.00 20.11 H new ATOM 0 HH12 ARG A 18 16.021 10.351 -1.402 1.00 20.11 H new ATOM 0 HH21 ARG A 18 15.503 7.985 1.157 1.00 33.13 H new ATOM 0 HH22 ARG A 18 16.445 9.382 0.628 1.00 33.13 H new ATOM 66 N GLY A 19 12.584 6.527 -6.268 1.00 24.45 N ATOM 67 CA GLY A 19 13.410 6.493 -7.461 1.00 13.40 C ATOM 68 C GLY A 19 12.602 6.679 -8.731 1.00 0.44 C ATOM 69 O GLY A 19 13.092 7.241 -9.710 1.00 60.12 O ATOM 0 H GLY A 19 12.102 7.411 -6.105 1.00 24.45 H new ATOM 0 HA2 GLY A 19 14.167 7.275 -7.398 1.00 13.40 H new ATOM 0 HA3 GLY A 19 13.938 5.541 -7.506 1.00 13.40 H new ATOM 73 N LEU A 20 11.362 6.204 -8.715 1.00 33.34 N ATOM 74 CA LEU A 20 10.483 6.319 -9.874 1.00 22.55 C ATOM 75 C LEU A 20 9.322 7.266 -9.587 1.00 4.05 C ATOM 76 O LEU A 20 8.590 7.046 -8.623 1.00 45.35 O ATOM 77 CB LEU A 20 9.947 4.942 -10.270 1.00 30.31 C ATOM 78 CG LEU A 20 10.644 4.264 -11.450 1.00 44.21 C ATOM 79 CD1 LEU A 20 10.951 2.810 -11.125 1.00 31.41 C ATOM 80 CD2 LEU A 20 9.789 4.364 -12.704 1.00 21.31 C ATOM 0 H LEU A 20 10.942 5.735 -7.912 1.00 33.34 H new ATOM 0 HA LEU A 20 11.064 6.728 -10.700 1.00 22.55 H new ATOM 0 HB2 LEU A 20 10.019 4.284 -9.404 1.00 30.31 H new ATOM 0 HB3 LEU A 20 8.888 5.041 -10.508 1.00 30.31 H new ATOM 0 HG LEU A 20 11.586 4.780 -11.636 1.00 44.21 H new ATOM 0 HD11 LEU A 20 11.447 2.344 -11.976 1.00 31.41 H new ATOM 0 HD12 LEU A 20 11.604 2.762 -10.254 1.00 31.41 H new ATOM 0 HD13 LEU A 20 10.022 2.281 -10.912 1.00 31.41 H new ATOM 0 HD21 LEU A 20 10.301 3.876 -13.533 1.00 21.31 H new ATOM 0 HD22 LEU A 20 8.831 3.875 -12.531 1.00 21.31 H new ATOM 0 HD23 LEU A 20 9.622 5.413 -12.948 1.00 21.31 H new ATOM 92 N CYS A 21 9.180 8.286 -10.420 1.00 63.40 N ATOM 93 CA CYS A 21 8.108 9.251 -10.246 1.00 20.12 C ATOM 94 C CYS A 21 6.786 8.569 -10.603 1.00 33.21 C ATOM 95 O CYS A 21 6.723 7.659 -11.429 1.00 25.15 O ATOM 96 CB CYS A 21 8.342 10.513 -11.078 1.00 1.03 C ATOM 97 SG CYS A 21 7.111 11.792 -10.635 1.00 14.32 S ATOM 0 H CYS A 21 9.790 8.465 -11.218 1.00 63.40 H new ATOM 0 HA CYS A 21 8.077 9.581 -9.208 1.00 20.12 H new ATOM 0 HB2 CYS A 21 9.350 10.891 -10.905 1.00 1.03 H new ATOM 0 HB3 CYS A 21 8.268 10.277 -12.140 1.00 1.03 H new ATOM 0 HG CYS A 21 6.921 11.785 -9.349 1.00 14.32 H new ATOM 102 N TYR A 22 5.721 9.035 -9.958 1.00 43.21 N ATOM 103 CA TYR A 22 4.389 8.488 -10.186 1.00 40.13 C ATOM 104 C TYR A 22 3.462 9.543 -10.783 1.00 23.11 C ATOM 105 O TYR A 22 2.479 9.219 -11.450 1.00 65.44 O ATOM 106 CB TYR A 22 3.802 7.958 -8.878 1.00 13.35 C ATOM 107 CG TYR A 22 2.291 8.007 -8.829 1.00 10.43 C ATOM 108 CD1 TYR A 22 1.523 7.215 -9.672 1.00 21.32 C ATOM 109 CD2 TYR A 22 1.632 8.848 -7.940 1.00 0.01 C ATOM 110 CE1 TYR A 22 0.143 7.257 -9.631 1.00 71.43 C ATOM 111 CE2 TYR A 22 0.252 8.895 -7.891 1.00 53.23 C ATOM 112 CZ TYR A 22 -0.488 8.098 -8.739 1.00 52.23 C ATOM 113 OH TYR A 22 -1.862 8.143 -8.694 1.00 72.21 O ATOM 0 H TYR A 22 5.755 9.790 -9.273 1.00 43.21 H new ATOM 0 HA TYR A 22 4.478 7.665 -10.896 1.00 40.13 H new ATOM 0 HB2 TYR A 22 4.129 6.928 -8.734 1.00 13.35 H new ATOM 0 HB3 TYR A 22 4.203 8.539 -8.048 1.00 13.35 H new ATOM 0 HD1 TYR A 22 2.013 6.555 -10.372 1.00 21.32 H new ATOM 0 HD2 TYR A 22 2.208 9.475 -7.276 1.00 0.01 H new ATOM 0 HE1 TYR A 22 -0.439 6.634 -10.294 1.00 71.43 H new ATOM 0 HE2 TYR A 22 -0.244 9.552 -7.192 1.00 53.23 H new ATOM 0 HH TYR A 22 -2.146 8.785 -8.011 1.00 72.21 H new ATOM 123 N THR A 23 3.784 10.810 -10.539 1.00 61.14 N ATOM 124 CA THR A 23 2.981 11.913 -11.051 1.00 51.44 C ATOM 125 C THR A 23 3.018 11.960 -12.574 1.00 72.10 C ATOM 126 O THR A 23 1.975 12.166 -13.195 1.00 42.21 O ATOM 127 CB THR A 23 3.468 13.266 -10.497 1.00 20.04 C ATOM 128 OG1 THR A 23 3.360 13.277 -9.068 1.00 60.24 O ATOM 129 CG2 THR A 23 2.658 14.414 -11.081 1.00 20.31 C ATOM 0 H THR A 23 4.595 11.097 -9.990 1.00 61.14 H new ATOM 0 HA THR A 23 1.957 11.739 -10.720 1.00 51.44 H new ATOM 0 HB THR A 23 4.511 13.397 -10.784 1.00 20.04 H new ATOM 0 HG1 THR A 23 4.145 13.721 -8.684 1.00 60.24 H new ATOM 0 HG21 THR A 23 3.020 15.358 -10.675 1.00 20.31 H new ATOM 0 HG22 THR A 23 2.765 14.420 -12.166 1.00 20.31 H new ATOM 0 HG23 THR A 23 1.607 14.287 -10.821 1.00 20.31 H new ATOM 137 N CYS A 24 4.201 11.769 -13.137 1.00 61.33 N ATOM 138 CA CYS A 24 4.355 11.790 -14.583 1.00 55.10 C ATOM 139 C CYS A 24 4.738 10.384 -15.046 1.00 3.02 C ATOM 140 O CYS A 24 4.299 9.898 -16.088 1.00 21.24 O ATOM 141 CB CYS A 24 5.379 12.837 -15.028 1.00 12.25 C ATOM 142 SG CYS A 24 7.044 12.377 -14.425 1.00 1.53 S ATOM 0 H CYS A 24 5.063 11.599 -12.619 1.00 61.33 H new ATOM 0 HA CYS A 24 3.412 12.080 -15.047 1.00 55.10 H new ATOM 0 HB2 CYS A 24 5.385 12.913 -16.115 1.00 12.25 H new ATOM 0 HB3 CYS A 24 5.101 13.817 -14.641 1.00 12.25 H new ATOM 0 HG CYS A 24 7.004 12.194 -13.139 1.00 1.53 H new ATOM 147 N GLY A 25 5.575 9.736 -14.241 1.00 71.43 N ATOM 148 CA GLY A 25 6.020 8.392 -14.562 1.00 42.31 C ATOM 149 C GLY A 25 7.433 8.365 -15.111 1.00 42.10 C ATOM 150 O GLY A 25 7.756 7.549 -15.973 1.00 61.44 O ATOM 0 H GLY A 25 5.952 10.117 -13.373 1.00 71.43 H new ATOM 0 HA2 GLY A 25 5.969 7.772 -13.667 1.00 42.31 H new ATOM 0 HA3 GLY A 25 5.341 7.953 -15.293 1.00 42.31 H new ATOM 154 N SER A 26 8.277 9.262 -14.612 1.00 44.41 N ATOM 155 CA SER A 26 9.662 9.341 -15.061 1.00 53.11 C ATOM 156 C SER A 26 10.597 8.658 -14.068 1.00 33.05 C ATOM 157 O SER A 26 10.686 9.036 -12.900 1.00 14.25 O ATOM 158 CB SER A 26 10.077 10.803 -15.248 1.00 3.33 C ATOM 159 OG SER A 26 11.190 10.910 -16.118 1.00 31.14 O ATOM 0 H SER A 26 8.026 9.944 -13.897 1.00 44.41 H new ATOM 0 HA SER A 26 9.737 8.823 -16.017 1.00 53.11 H new ATOM 0 HB2 SER A 26 9.240 11.373 -15.651 1.00 3.33 H new ATOM 0 HB3 SER A 26 10.324 11.241 -14.281 1.00 3.33 H new ATOM 0 HG SER A 26 11.434 11.853 -16.222 1.00 31.14 H new ATOM 165 N PRO A 27 11.312 7.627 -14.542 1.00 13.33 N ATOM 166 CA PRO A 27 12.253 6.868 -13.713 1.00 15.32 C ATOM 167 C PRO A 27 13.488 7.683 -13.346 1.00 4.33 C ATOM 168 O PRO A 27 14.442 7.765 -14.118 1.00 24.13 O ATOM 169 CB PRO A 27 12.638 5.685 -14.604 1.00 51.34 C ATOM 170 CG PRO A 27 12.420 6.173 -15.995 1.00 40.20 C ATOM 171 CD PRO A 27 11.256 7.123 -15.924 1.00 21.10 C ATOM 0 HA PRO A 27 11.812 6.575 -12.760 1.00 15.32 H new ATOM 0 HB2 PRO A 27 13.676 5.391 -14.445 1.00 51.34 H new ATOM 0 HB3 PRO A 27 12.023 4.811 -14.390 1.00 51.34 H new ATOM 0 HG2 PRO A 27 13.310 6.674 -16.377 1.00 40.20 H new ATOM 0 HG3 PRO A 27 12.207 5.344 -16.670 1.00 40.20 H new ATOM 0 HD2 PRO A 27 11.351 7.930 -16.650 1.00 21.10 H new ATOM 0 HD3 PRO A 27 10.312 6.618 -16.130 1.00 21.10 H new ATOM 179 N GLY A 28 13.464 8.286 -12.160 1.00 63.33 N ATOM 180 CA GLY A 28 14.589 9.085 -11.711 1.00 51.20 C ATOM 181 C GLY A 28 14.222 10.012 -10.569 1.00 42.04 C ATOM 182 O GLY A 28 14.718 9.859 -9.452 1.00 53.14 O ATOM 0 H GLY A 28 12.685 8.235 -11.503 1.00 63.33 H new ATOM 0 HA2 GLY A 28 15.396 8.425 -11.394 1.00 51.20 H new ATOM 0 HA3 GLY A 28 14.968 9.674 -12.546 1.00 51.20 H new ATOM 186 N HIS A 29 13.352 10.977 -10.849 1.00 3.53 N ATOM 187 CA HIS A 29 12.920 11.933 -9.835 1.00 54.02 C ATOM 188 C HIS A 29 11.617 11.482 -9.181 1.00 42.03 C ATOM 189 O HIS A 29 11.138 10.375 -9.431 1.00 52.04 O ATOM 190 CB HIS A 29 12.739 13.320 -10.456 1.00 3.02 C ATOM 191 CG HIS A 29 11.572 13.409 -11.390 1.00 75.02 C ATOM 192 ND1 HIS A 29 11.710 13.521 -12.758 1.00 14.43 N ATOM 193 CD2 HIS A 29 10.241 13.402 -11.147 1.00 34.24 C ATOM 194 CE1 HIS A 29 10.514 13.581 -13.315 1.00 13.11 C ATOM 195 NE2 HIS A 29 9.605 13.510 -12.358 1.00 60.43 N ATOM 0 H HIS A 29 12.933 11.118 -11.768 1.00 3.53 H new ATOM 0 HA HIS A 29 13.692 11.984 -9.067 1.00 54.02 H new ATOM 0 HB2 HIS A 29 12.613 14.053 -9.659 1.00 3.02 H new ATOM 0 HB3 HIS A 29 13.647 13.589 -10.995 1.00 3.02 H new ATOM 0 HD1 HIS A 29 12.597 13.553 -13.261 1.00 14.43 H new ATOM 0 HD2 HIS A 29 9.767 13.326 -10.180 1.00 34.24 H new ATOM 0 HE1 HIS A 29 10.313 13.672 -14.372 1.00 13.11 H new ATOM 203 N TYR A 30 11.051 12.344 -8.344 1.00 64.21 N ATOM 204 CA TYR A 30 9.806 12.031 -7.653 1.00 12.15 C ATOM 205 C TYR A 30 8.836 13.207 -7.719 1.00 61.13 C ATOM 206 O TYR A 30 9.158 14.260 -8.270 1.00 22.14 O ATOM 207 CB TYR A 30 10.086 11.668 -6.193 1.00 52.22 C ATOM 208 CG TYR A 30 9.592 10.293 -5.806 1.00 55.20 C ATOM 209 CD1 TYR A 30 10.093 9.154 -6.425 1.00 33.01 C ATOM 210 CD2 TYR A 30 8.624 10.132 -4.822 1.00 4.21 C ATOM 211 CE1 TYR A 30 9.644 7.896 -6.075 1.00 25.44 C ATOM 212 CE2 TYR A 30 8.171 8.877 -4.465 1.00 2.12 C ATOM 213 CZ TYR A 30 8.683 7.762 -5.094 1.00 25.13 C ATOM 214 OH TYR A 30 8.233 6.510 -4.742 1.00 5.40 O ATOM 0 H TYR A 30 11.434 13.264 -8.128 1.00 64.21 H new ATOM 0 HA TYR A 30 9.348 11.177 -8.152 1.00 12.15 H new ATOM 0 HB2 TYR A 30 11.160 11.723 -6.013 1.00 52.22 H new ATOM 0 HB3 TYR A 30 9.616 12.409 -5.546 1.00 52.22 H new ATOM 0 HD1 TYR A 30 10.846 9.254 -7.193 1.00 33.01 H new ATOM 0 HD2 TYR A 30 8.219 11.003 -4.328 1.00 4.21 H new ATOM 0 HE1 TYR A 30 10.043 7.021 -6.567 1.00 25.44 H new ATOM 0 HE2 TYR A 30 7.419 8.770 -3.697 1.00 2.12 H new ATOM 0 HH TYR A 30 7.558 6.591 -4.036 1.00 5.40 H new ATOM 224 N GLN A 31 7.648 13.019 -7.154 1.00 0.30 N ATOM 225 CA GLN A 31 6.631 14.063 -7.149 1.00 1.01 C ATOM 226 C GLN A 31 7.211 15.386 -6.658 1.00 62.03 C ATOM 227 O GLN A 31 6.941 16.442 -7.228 1.00 13.44 O ATOM 228 CB GLN A 31 5.452 13.651 -6.267 1.00 15.12 C ATOM 229 CG GLN A 31 4.367 14.711 -6.167 1.00 53.43 C ATOM 230 CD GLN A 31 2.970 14.124 -6.217 1.00 74.33 C ATOM 231 OE1 GLN A 31 2.725 13.030 -5.707 1.00 5.10 O ATOM 232 NE2 GLN A 31 2.044 14.849 -6.835 1.00 22.24 N ATOM 0 H GLN A 31 7.366 12.153 -6.694 1.00 0.30 H new ATOM 0 HA GLN A 31 6.280 14.199 -8.172 1.00 1.01 H new ATOM 0 HB2 GLN A 31 5.016 12.733 -6.663 1.00 15.12 H new ATOM 0 HB3 GLN A 31 5.820 13.424 -5.266 1.00 15.12 H new ATOM 0 HG2 GLN A 31 4.491 15.265 -5.237 1.00 53.43 H new ATOM 0 HG3 GLN A 31 4.486 15.425 -6.982 1.00 53.43 H new ATOM 0 HE21 GLN A 31 2.291 15.750 -7.244 1.00 22.24 H new ATOM 0 HE22 GLN A 31 1.086 14.504 -6.901 1.00 22.24 H new ATOM 241 N ALA A 32 8.010 15.319 -5.599 1.00 11.12 N ATOM 242 CA ALA A 32 8.629 16.511 -5.033 1.00 5.52 C ATOM 243 C ALA A 32 9.461 17.246 -6.078 1.00 2.31 C ATOM 244 O ALA A 32 9.596 18.468 -6.029 1.00 10.20 O ATOM 245 CB ALA A 32 9.491 16.139 -3.835 1.00 42.23 C ATOM 0 H ALA A 32 8.244 14.452 -5.115 1.00 11.12 H new ATOM 0 HA ALA A 32 7.835 17.181 -4.702 1.00 5.52 H new ATOM 0 HB1 ALA A 32 9.947 17.038 -3.422 1.00 42.23 H new ATOM 0 HB2 ALA A 32 8.871 15.664 -3.074 1.00 42.23 H new ATOM 0 HB3 ALA A 32 10.272 15.447 -4.150 1.00 42.23 H new ATOM 251 N GLN A 33 10.018 16.493 -7.021 1.00 32.13 N ATOM 252 CA GLN A 33 10.838 17.075 -8.078 1.00 24.35 C ATOM 253 C GLN A 33 10.221 16.821 -9.448 1.00 54.42 C ATOM 254 O GLN A 33 10.952 16.748 -10.434 1.00 52.33 O ATOM 255 CB GLN A 33 12.254 16.498 -8.029 1.00 4.25 C ATOM 256 CG GLN A 33 12.921 16.637 -6.670 1.00 24.52 C ATOM 257 CD GLN A 33 13.572 15.348 -6.204 1.00 74.32 C ATOM 258 OE1 GLN A 33 14.560 14.894 -6.781 1.00 3.42 O ATOM 259 NE2 GLN A 33 13.018 14.751 -5.155 1.00 50.13 N ATOM 0 H GLN A 33 9.917 15.479 -7.075 1.00 32.13 H new ATOM 0 HA GLN A 33 10.885 18.152 -7.915 1.00 24.35 H new ATOM 0 HB2 GLN A 33 12.217 15.443 -8.300 1.00 4.25 H new ATOM 0 HB3 GLN A 33 12.867 16.998 -8.778 1.00 4.25 H new ATOM 0 HG2 GLN A 33 13.674 17.423 -6.718 1.00 24.52 H new ATOM 0 HG3 GLN A 33 12.179 16.951 -5.936 1.00 24.52 H new ATOM 0 HE21 GLN A 33 12.199 15.163 -4.707 1.00 50.13 H new ATOM 0 HE22 GLN A 33 13.411 13.881 -4.797 1.00 50.13 H new ATOM 268 N CYS A 34 8.902 16.694 -9.482 1.00 12.04 N ATOM 269 CA CYS A 34 8.205 16.450 -10.732 1.00 72.13 C ATOM 270 C CYS A 34 7.967 17.796 -11.420 1.00 10.04 C ATOM 271 O CYS A 34 7.377 18.728 -10.875 1.00 14.21 O ATOM 272 CB CYS A 34 6.900 15.683 -10.512 1.00 71.44 C ATOM 273 SG CYS A 34 6.219 15.132 -12.119 1.00 31.12 S ATOM 0 H CYS A 34 8.298 16.756 -8.662 1.00 12.04 H new ATOM 0 HA CYS A 34 8.817 15.817 -11.375 1.00 72.13 H new ATOM 0 HB2 CYS A 34 7.079 14.821 -9.869 1.00 71.44 H new ATOM 0 HB3 CYS A 34 6.177 16.318 -10.000 1.00 71.44 H new ATOM 0 HG CYS A 34 6.874 14.088 -12.533 1.00 31.12 H new ATOM 278 N PRO A 35 8.450 17.888 -12.668 1.00 63.13 N ATOM 279 CA PRO A 35 8.316 19.101 -13.481 1.00 71.34 C ATOM 280 C PRO A 35 6.875 19.351 -13.915 1.00 65.02 C ATOM 281 O PRO A 35 6.542 20.431 -14.403 1.00 70.13 O ATOM 282 CB PRO A 35 9.199 18.811 -14.697 1.00 73.34 C ATOM 283 CG PRO A 35 9.234 17.324 -14.794 1.00 40.14 C ATOM 284 CD PRO A 35 9.164 16.816 -13.382 1.00 1.13 C ATOM 0 HA PRO A 35 8.606 19.996 -12.930 1.00 71.34 H new ATOM 0 HB2 PRO A 35 8.786 19.257 -15.602 1.00 73.34 H new ATOM 0 HB3 PRO A 35 10.200 19.223 -14.567 1.00 73.34 H new ATOM 0 HG2 PRO A 35 8.397 16.952 -15.385 1.00 40.14 H new ATOM 0 HG3 PRO A 35 10.146 16.986 -15.286 1.00 40.14 H new ATOM 0 HD2 PRO A 35 8.629 15.868 -13.322 1.00 1.13 H new ATOM 0 HD3 PRO A 35 10.157 16.648 -12.966 1.00 1.13 H new ATOM 292 N LYS A 36 6.025 18.346 -13.735 1.00 55.31 N ATOM 293 CA LYS A 36 4.620 18.457 -14.105 1.00 74.53 C ATOM 294 C LYS A 36 3.761 18.793 -12.890 1.00 73.32 C ATOM 295 O LYS A 36 2.540 18.920 -12.995 1.00 63.03 O ATOM 296 CB LYS A 36 4.134 17.152 -14.741 1.00 61.05 C ATOM 297 CG LYS A 36 4.065 17.203 -16.258 1.00 41.40 C ATOM 298 CD LYS A 36 3.916 15.814 -16.856 1.00 72.50 C ATOM 299 CE LYS A 36 2.568 15.644 -17.541 1.00 41.45 C ATOM 300 NZ LYS A 36 2.315 14.229 -17.925 1.00 62.41 N ATOM 0 H LYS A 36 6.285 17.445 -13.335 1.00 55.31 H new ATOM 0 HA LYS A 36 4.525 19.266 -14.830 1.00 74.53 H new ATOM 0 HB2 LYS A 36 4.800 16.342 -14.443 1.00 61.05 H new ATOM 0 HB3 LYS A 36 3.146 16.912 -14.349 1.00 61.05 H new ATOM 0 HG2 LYS A 36 3.223 17.824 -16.564 1.00 41.40 H new ATOM 0 HG3 LYS A 36 4.967 17.674 -16.649 1.00 41.40 H new ATOM 0 HD2 LYS A 36 4.716 15.639 -17.576 1.00 72.50 H new ATOM 0 HD3 LYS A 36 4.024 15.065 -16.071 1.00 72.50 H new ATOM 0 HE2 LYS A 36 1.776 15.986 -16.874 1.00 41.45 H new ATOM 0 HE3 LYS A 36 2.531 16.274 -18.430 1.00 41.45 H new ATOM 0 HZ1 LYS A 36 1.387 14.156 -18.389 1.00 62.41 H new ATOM 0 HZ2 LYS A 36 3.056 13.910 -18.581 1.00 62.41 H new ATOM 0 HZ3 LYS A 36 2.325 13.631 -17.074 1.00 62.41 H new ATOM 314 N LYS A 37 4.405 18.939 -11.738 1.00 65.13 N ATOM 315 CA LYS A 37 3.702 19.263 -10.503 1.00 4.35 C ATOM 316 C LYS A 37 2.809 20.485 -10.690 1.00 40.03 C ATOM 317 O LYS A 37 2.898 21.182 -11.702 1.00 24.11 O ATOM 318 CB LYS A 37 4.703 19.519 -9.374 1.00 2.30 C ATOM 319 CG LYS A 37 5.067 18.270 -8.589 1.00 35.22 C ATOM 320 CD LYS A 37 4.640 18.383 -7.134 1.00 31.31 C ATOM 321 CE LYS A 37 3.132 18.530 -7.005 1.00 42.13 C ATOM 322 NZ LYS A 37 2.754 19.813 -6.350 1.00 32.15 N ATOM 0 H LYS A 37 5.415 18.838 -11.634 1.00 65.13 H new ATOM 0 HA LYS A 37 3.074 18.412 -10.238 1.00 4.35 H new ATOM 0 HB2 LYS A 37 5.611 19.950 -9.796 1.00 2.30 H new ATOM 0 HB3 LYS A 37 4.286 20.259 -8.691 1.00 2.30 H new ATOM 0 HG2 LYS A 37 4.590 17.402 -9.043 1.00 35.22 H new ATOM 0 HG3 LYS A 37 6.143 18.106 -8.642 1.00 35.22 H new ATOM 0 HD2 LYS A 37 4.968 17.499 -6.588 1.00 31.31 H new ATOM 0 HD3 LYS A 37 5.131 19.241 -6.675 1.00 31.31 H new ATOM 0 HE2 LYS A 37 2.676 18.479 -7.994 1.00 42.13 H new ATOM 0 HE3 LYS A 37 2.734 17.696 -6.427 1.00 42.13 H new ATOM 0 HZ1 LYS A 37 1.718 19.875 -6.281 1.00 32.15 H new ATOM 0 HZ2 LYS A 37 3.168 19.851 -5.397 1.00 32.15 H new ATOM 0 HZ3 LYS A 37 3.112 20.610 -6.915 1.00 32.15 H new ATOM 464 N ARG A 46 -2.220 37.053 5.654 1.00 5.30 N ATOM 465 CA ARG A 46 -1.034 36.459 6.261 1.00 12.10 C ATOM 466 C ARG A 46 -0.297 35.575 5.259 1.00 2.32 C ATOM 467 O ARG A 46 -0.844 35.282 4.197 1.00 41.04 O ATOM 468 CB ARG A 46 -1.422 35.639 7.493 1.00 71.35 C ATOM 469 CG ARG A 46 -0.271 35.407 8.457 1.00 44.35 C ATOM 470 CD ARG A 46 -0.762 34.873 9.793 1.00 50.52 C ATOM 471 NE ARG A 46 -0.696 33.416 9.857 1.00 61.42 N ATOM 472 CZ ARG A 46 -1.071 32.709 10.918 1.00 52.22 C ATOM 473 NH1 ARG A 46 -1.536 33.323 11.997 1.00 50.44 N ATOM 474 NH2 ARG A 46 -0.982 31.385 10.900 1.00 64.12 N ATOM 0 HA ARG A 46 -0.368 37.266 6.566 1.00 12.10 H new ATOM 0 HB2 ARG A 46 -2.228 36.149 8.019 1.00 71.35 H new ATOM 0 HB3 ARG A 46 -1.813 34.675 7.169 1.00 71.35 H new ATOM 0 HG2 ARG A 46 0.435 34.701 8.019 1.00 44.35 H new ATOM 0 HG3 ARG A 46 0.268 36.341 8.613 1.00 44.35 H new ATOM 0 HD2 ARG A 46 -0.161 35.299 10.597 1.00 50.52 H new ATOM 0 HD3 ARG A 46 -1.790 35.197 9.957 1.00 50.52 H new ATOM 0 HE ARG A 46 -0.343 32.913 9.043 1.00 61.42 H new ATOM 0 HH11 ARG A 46 -1.607 34.340 12.014 1.00 50.44 H new ATOM 0 HH12 ARG A 46 -1.823 32.778 12.810 1.00 50.44 H new ATOM 0 HH21 ARG A 46 -0.625 30.909 10.071 1.00 64.12 H new ATOM 0 HH22 ARG A 46 -1.270 30.843 11.715 1.00 64.12 H new ATOM 488 N CYS A 47 0.916 35.176 5.614 1.00 22.41 N ATOM 489 CA CYS A 47 1.711 34.332 4.738 1.00 1.53 C ATOM 490 C CYS A 47 1.987 33.013 5.465 1.00 63.33 C ATOM 491 O CYS A 47 2.619 32.969 6.519 1.00 14.44 O ATOM 492 CB CYS A 47 3.004 35.026 4.305 1.00 0.11 C ATOM 493 SG CYS A 47 3.924 33.962 3.133 1.00 34.04 S ATOM 0 H CYS A 47 1.367 35.421 6.495 1.00 22.41 H new ATOM 0 HA CYS A 47 1.158 34.132 3.820 1.00 1.53 H new ATOM 0 HB2 CYS A 47 2.773 35.983 3.836 1.00 0.11 H new ATOM 0 HB3 CYS A 47 3.622 35.239 5.177 1.00 0.11 H new ATOM 0 HG CYS A 47 3.265 32.858 2.940 1.00 34.04 H new ATOM 498 N GLN A 48 1.496 31.931 4.869 1.00 32.40 N ATOM 499 CA GLN A 48 1.674 30.600 5.437 1.00 43.54 C ATOM 500 C GLN A 48 2.885 29.904 4.823 1.00 34.31 C ATOM 501 O GLN A 48 2.911 28.679 4.693 1.00 51.52 O ATOM 502 CB GLN A 48 0.419 29.755 5.214 1.00 33.53 C ATOM 503 CG GLN A 48 -0.079 29.062 6.472 1.00 4.02 C ATOM 504 CD GLN A 48 -1.051 29.915 7.263 1.00 72.43 C ATOM 505 OE1 GLN A 48 -0.695 30.983 7.761 1.00 11.33 O ATOM 506 NE2 GLN A 48 -2.288 29.448 7.381 1.00 20.21 N ATOM 0 H GLN A 48 0.972 31.950 3.994 1.00 32.40 H new ATOM 0 HA GLN A 48 1.844 30.709 6.508 1.00 43.54 H new ATOM 0 HB2 GLN A 48 -0.374 30.393 4.823 1.00 33.53 H new ATOM 0 HB3 GLN A 48 0.628 29.003 4.453 1.00 33.53 H new ATOM 0 HG2 GLN A 48 -0.564 28.125 6.198 1.00 4.02 H new ATOM 0 HG3 GLN A 48 0.772 28.808 7.103 1.00 4.02 H new ATOM 0 HE21 GLN A 48 -2.540 28.558 6.952 1.00 20.21 H new ATOM 0 HE22 GLN A 48 -2.986 29.980 7.901 1.00 20.21 H new ATOM 515 N LEU A 49 3.885 30.692 4.446 1.00 43.30 N ATOM 516 CA LEU A 49 5.100 30.152 3.845 1.00 42.01 C ATOM 517 C LEU A 49 6.342 30.684 4.555 1.00 72.24 C ATOM 518 O LEU A 49 7.320 29.949 4.688 1.00 51.21 O ATOM 519 CB LEU A 49 5.158 30.506 2.358 1.00 60.11 C ATOM 520 CG LEU A 49 5.339 29.332 1.396 1.00 43.34 C ATOM 521 CD1 LEU A 49 4.585 29.583 0.100 1.00 74.24 C ATOM 522 CD2 LEU A 49 6.816 29.094 1.118 1.00 44.01 C ATOM 0 H LEU A 49 3.879 31.707 4.546 1.00 43.30 H new ATOM 0 HA LEU A 49 5.078 29.068 3.953 1.00 42.01 H new ATOM 0 HB2 LEU A 49 4.239 31.029 2.093 1.00 60.11 H new ATOM 0 HB3 LEU A 49 5.979 31.206 2.203 1.00 60.11 H new ATOM 0 HG LEU A 49 4.929 28.437 1.864 1.00 43.34 H new ATOM 0 HD11 LEU A 49 4.726 28.737 -0.572 1.00 74.24 H new ATOM 0 HD12 LEU A 49 3.523 29.704 0.314 1.00 74.24 H new ATOM 0 HD13 LEU A 49 4.965 30.489 -0.372 1.00 74.24 H new ATOM 0 HD21 LEU A 49 6.926 28.255 0.431 1.00 44.01 H new ATOM 0 HD22 LEU A 49 7.251 29.988 0.671 1.00 44.01 H new ATOM 0 HD23 LEU A 49 7.330 28.869 2.052 1.00 44.01 H new ATOM 534 N CYS A 50 6.276 31.933 4.992 1.00 42.30 N ATOM 535 CA CYS A 50 7.398 32.544 5.684 1.00 64.41 C ATOM 536 C CYS A 50 6.873 33.205 6.960 1.00 55.55 C ATOM 537 O CYS A 50 7.543 34.016 7.597 1.00 11.15 O ATOM 538 CB CYS A 50 8.141 33.538 4.790 1.00 63.50 C ATOM 539 SG CYS A 50 7.229 35.123 4.722 1.00 30.20 S ATOM 0 H CYS A 50 5.463 32.539 4.880 1.00 42.30 H new ATOM 0 HA CYS A 50 8.127 31.778 5.947 1.00 64.41 H new ATOM 0 HB2 CYS A 50 9.147 33.704 5.175 1.00 63.50 H new ATOM 0 HB3 CYS A 50 8.248 33.127 3.786 1.00 63.50 H new ATOM 0 HG CYS A 50 6.048 34.923 4.218 1.00 30.20 H new ATOM 544 N ASN A 51 5.647 32.839 7.319 1.00 54.12 N ATOM 545 CA ASN A 51 5.005 33.381 8.511 1.00 44.12 C ATOM 546 C ASN A 51 4.894 34.900 8.425 1.00 51.51 C ATOM 547 O ASN A 51 4.748 35.580 9.439 1.00 15.41 O ATOM 548 CB ASN A 51 5.791 32.986 9.763 1.00 33.11 C ATOM 549 CG ASN A 51 5.030 32.009 10.639 1.00 70.15 C ATOM 550 OD1 ASN A 51 4.321 32.408 11.562 1.00 63.13 O ATOM 551 ND2 ASN A 51 5.175 30.721 10.351 1.00 10.11 N ATOM 0 H ASN A 51 5.078 32.169 6.801 1.00 54.12 H new ATOM 0 HA ASN A 51 4.000 32.964 8.574 1.00 44.12 H new ATOM 0 HB2 ASN A 51 6.741 32.541 9.467 1.00 33.11 H new ATOM 0 HB3 ASN A 51 6.025 33.881 10.340 1.00 33.11 H new ATOM 0 HD21 ASN A 51 4.688 30.017 10.905 1.00 10.11 H new ATOM 0 HD22 ASN A 51 5.774 30.436 9.576 1.00 10.11 H new ATOM 558 N GLY A 52 4.963 35.426 7.206 1.00 43.42 N ATOM 559 CA GLY A 52 4.868 36.861 7.010 1.00 60.35 C ATOM 560 C GLY A 52 3.518 37.414 7.420 1.00 2.00 C ATOM 561 O GLY A 52 2.536 36.676 7.500 1.00 73.44 O ATOM 0 H GLY A 52 5.083 34.884 6.350 1.00 43.42 H new ATOM 0 HA2 GLY A 52 5.650 37.356 7.586 1.00 60.35 H new ATOM 0 HA3 GLY A 52 5.049 37.094 5.961 1.00 60.35 H new ATOM 565 N MET A 53 3.469 38.715 7.685 1.00 51.50 N ATOM 566 CA MET A 53 2.229 39.366 8.090 1.00 32.11 C ATOM 567 C MET A 53 1.898 40.533 7.165 1.00 65.52 C ATOM 568 O MET A 53 2.396 41.643 7.349 1.00 71.41 O ATOM 569 CB MET A 53 2.335 39.859 9.534 1.00 1.52 C ATOM 570 CG MET A 53 1.007 39.868 10.274 1.00 73.22 C ATOM 571 SD MET A 53 0.868 38.525 11.469 1.00 62.14 S ATOM 572 CE MET A 53 1.330 39.368 12.980 1.00 34.33 C ATOM 0 H MET A 53 4.274 39.339 7.627 1.00 51.50 H new ATOM 0 HA MET A 53 1.425 38.633 8.021 1.00 32.11 H new ATOM 0 HB2 MET A 53 3.038 39.225 10.075 1.00 1.52 H new ATOM 0 HB3 MET A 53 2.749 40.867 9.535 1.00 1.52 H new ATOM 0 HG2 MET A 53 0.889 40.821 10.789 1.00 73.22 H new ATOM 0 HG3 MET A 53 0.193 39.793 9.553 1.00 73.22 H new ATOM 0 HE1 MET A 53 1.292 38.667 13.814 1.00 34.33 H new ATOM 0 HE2 MET A 53 2.342 39.762 12.882 1.00 34.33 H new ATOM 0 HE3 MET A 53 0.638 40.189 13.165 1.00 34.33 H new ATOM 582 N GLY A 54 1.056 40.273 6.170 1.00 42.13 N ATOM 583 CA GLY A 54 0.676 41.312 5.230 1.00 71.23 C ATOM 584 C GLY A 54 0.427 40.770 3.836 1.00 11.21 C ATOM 585 O GLY A 54 -0.663 40.928 3.285 1.00 22.34 O ATOM 0 H GLY A 54 0.630 39.362 5.998 1.00 42.13 H new ATOM 0 HA2 GLY A 54 -0.224 41.811 5.589 1.00 71.23 H new ATOM 0 HA3 GLY A 54 1.463 42.065 5.188 1.00 71.23 H new ATOM 589 N HIS A 55 1.442 40.131 3.262 1.00 41.14 N ATOM 590 CA HIS A 55 1.329 39.565 1.922 1.00 54.22 C ATOM 591 C HIS A 55 0.745 38.156 1.975 1.00 1.11 C ATOM 592 O HIS A 55 0.319 37.690 3.030 1.00 41.41 O ATOM 593 CB HIS A 55 2.697 39.537 1.241 1.00 51.44 C ATOM 594 CG HIS A 55 3.715 38.721 1.974 1.00 5.42 C ATOM 595 ND1 HIS A 55 4.335 39.152 3.129 1.00 22.11 N ATOM 596 CD2 HIS A 55 4.222 37.493 1.714 1.00 53.02 C ATOM 597 CE1 HIS A 55 5.179 38.224 3.545 1.00 41.51 C ATOM 598 NE2 HIS A 55 5.129 37.208 2.704 1.00 21.12 N ATOM 0 H HIS A 55 2.351 39.992 3.703 1.00 41.14 H new ATOM 0 HA HIS A 55 0.656 40.197 1.343 1.00 54.22 H new ATOM 0 HB2 HIS A 55 2.583 39.140 0.232 1.00 51.44 H new ATOM 0 HB3 HIS A 55 3.065 40.558 1.142 1.00 51.44 H new ATOM 0 HD1 HIS A 55 4.168 40.047 3.590 1.00 22.11 H new ATOM 0 HD2 HIS A 55 3.961 36.856 0.882 1.00 53.02 H new ATOM 0 HE1 HIS A 55 5.804 38.286 4.424 1.00 41.51 H new ATOM 606 N ASN A 56 0.729 37.484 0.828 1.00 55.01 N ATOM 607 CA ASN A 56 0.196 36.129 0.744 1.00 14.43 C ATOM 608 C ASN A 56 1.259 35.157 0.242 1.00 4.30 C ATOM 609 O ASN A 56 2.182 35.546 -0.473 1.00 63.21 O ATOM 610 CB ASN A 56 -1.021 36.094 -0.182 1.00 55.23 C ATOM 611 CG ASN A 56 -0.724 36.680 -1.550 1.00 41.51 C ATOM 612 OD1 ASN A 56 -0.360 37.850 -1.670 1.00 52.25 O ATOM 613 ND2 ASN A 56 -0.878 35.867 -2.588 1.00 11.23 N ATOM 0 H ASN A 56 1.079 37.855 -0.055 1.00 55.01 H new ATOM 0 HA ASN A 56 -0.108 35.822 1.745 1.00 14.43 H new ATOM 0 HB2 ASN A 56 -1.358 35.064 -0.296 1.00 55.23 H new ATOM 0 HB3 ASN A 56 -1.840 36.648 0.277 1.00 55.23 H new ATOM 0 HD21 ASN A 56 -0.693 36.205 -3.532 1.00 11.23 H new ATOM 0 HD22 ASN A 56 -1.182 34.904 -2.441 1.00 11.23 H new ATOM 620 N ALA A 57 1.122 33.891 0.623 1.00 63.35 N ATOM 621 CA ALA A 57 2.068 32.862 0.209 1.00 5.51 C ATOM 622 C ALA A 57 2.210 32.824 -1.308 1.00 62.12 C ATOM 623 O ALA A 57 3.318 32.737 -1.837 1.00 4.40 O ATOM 624 CB ALA A 57 1.634 31.503 0.736 1.00 53.13 C ATOM 0 H ALA A 57 0.365 33.554 1.218 1.00 63.35 H new ATOM 0 HA ALA A 57 3.042 33.108 0.632 1.00 5.51 H new ATOM 0 HB1 ALA A 57 2.350 30.744 0.419 1.00 53.13 H new ATOM 0 HB2 ALA A 57 1.593 31.531 1.825 1.00 53.13 H new ATOM 0 HB3 ALA A 57 0.648 31.258 0.342 1.00 53.13 H new ATOM 630 N LYS A 58 1.081 32.889 -2.004 1.00 73.35 N ATOM 631 CA LYS A 58 1.077 32.862 -3.463 1.00 51.31 C ATOM 632 C LYS A 58 1.922 33.998 -4.030 1.00 10.12 C ATOM 633 O LYS A 58 2.408 33.919 -5.158 1.00 30.13 O ATOM 634 CB LYS A 58 -0.355 32.965 -3.992 1.00 1.42 C ATOM 635 CG LYS A 58 -0.767 31.790 -4.863 1.00 52.20 C ATOM 636 CD LYS A 58 0.182 31.605 -6.034 1.00 53.43 C ATOM 637 CE LYS A 58 0.963 30.306 -5.918 1.00 5.44 C ATOM 638 NZ LYS A 58 0.063 29.123 -5.826 1.00 44.14 N ATOM 0 H LYS A 58 0.155 32.961 -1.582 1.00 73.35 H new ATOM 0 HA LYS A 58 1.509 31.915 -3.785 1.00 51.31 H new ATOM 0 HB2 LYS A 58 -1.041 33.039 -3.148 1.00 1.42 H new ATOM 0 HB3 LYS A 58 -0.456 33.886 -4.567 1.00 1.42 H new ATOM 0 HG2 LYS A 58 -0.787 30.880 -4.263 1.00 52.20 H new ATOM 0 HG3 LYS A 58 -1.779 31.949 -5.235 1.00 52.20 H new ATOM 0 HD2 LYS A 58 -0.383 31.609 -6.966 1.00 53.43 H new ATOM 0 HD3 LYS A 58 0.875 32.445 -6.078 1.00 53.43 H new ATOM 0 HE2 LYS A 58 1.618 30.198 -6.783 1.00 5.44 H new ATOM 0 HE3 LYS A 58 1.603 30.345 -5.036 1.00 5.44 H new ATOM 0 HZ1 LYS A 58 0.520 28.303 -6.274 1.00 44.14 H new ATOM 0 HZ2 LYS A 58 -0.128 28.909 -4.826 1.00 44.14 H new ATOM 0 HZ3 LYS A 58 -0.833 29.329 -6.313 1.00 44.14 H new ATOM 652 N GLN A 59 2.094 35.053 -3.239 1.00 72.15 N ATOM 653 CA GLN A 59 2.882 36.204 -3.664 1.00 15.31 C ATOM 654 C GLN A 59 4.116 36.374 -2.784 1.00 4.21 C ATOM 655 O GLN A 59 4.692 37.460 -2.757 1.00 13.44 O ATOM 656 CB GLN A 59 2.031 37.475 -3.620 1.00 52.40 C ATOM 657 CG GLN A 59 2.073 38.280 -4.909 1.00 31.42 C ATOM 658 CD GLN A 59 2.848 39.575 -4.765 1.00 20.22 C ATOM 659 OE1 GLN A 59 2.877 40.178 -3.692 1.00 31.42 O ATOM 660 NE2 GLN A 59 3.482 40.009 -5.848 1.00 23.55 N ATOM 0 H GLN A 59 1.699 35.134 -2.302 1.00 72.15 H new ATOM 0 HA GLN A 59 3.210 36.030 -4.689 1.00 15.31 H new ATOM 0 HB2 GLN A 59 0.998 37.203 -3.405 1.00 52.40 H new ATOM 0 HB3 GLN A 59 2.373 38.103 -2.798 1.00 52.40 H new ATOM 0 HG2 GLN A 59 2.526 37.676 -5.695 1.00 31.42 H new ATOM 0 HG3 GLN A 59 1.054 38.504 -5.226 1.00 31.42 H new ATOM 0 HE21 GLN A 59 3.431 39.477 -6.717 1.00 23.55 H new ATOM 0 HE22 GLN A 59 4.020 40.875 -5.811 1.00 23.55 H new ATOM 669 N CYS A 60 4.492 35.309 -2.091 1.00 71.40 N ATOM 670 CA CYS A 60 5.652 35.354 -1.219 1.00 50.55 C ATOM 671 C CYS A 60 6.892 35.025 -2.052 1.00 42.24 C ATOM 672 O CYS A 60 6.970 33.999 -2.729 1.00 50.43 O ATOM 673 CB CYS A 60 5.501 34.410 -0.025 1.00 61.41 C ATOM 674 SG CYS A 60 6.956 34.553 1.075 1.00 22.20 S ATOM 0 H CYS A 60 4.013 34.409 -2.116 1.00 71.40 H new ATOM 0 HA CYS A 60 5.753 36.354 -0.797 1.00 50.55 H new ATOM 0 HB2 CYS A 60 4.593 34.651 0.527 1.00 61.41 H new ATOM 0 HB3 CYS A 60 5.398 33.383 -0.374 1.00 61.41 H new ATOM 0 HG CYS A 60 6.558 34.735 2.299 1.00 22.20 H new