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 10:sc= -0.411 USER MOD Set 1.2: A 50 CYS SG : rot -61:sc= 0.428 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.229 K(o=0.037,f=-1.7!) USER MOD Set 1.4: A 60 CYS SG : rot 122:sc= 0.248 USER MOD Set 2.1: A 21 CYS SG : rot 40:sc= 0.0609 USER MOD Set 2.2: A 24 CYS SG : rot -53:sc= -0.911 USER MOD Set 2.3: A 29 HIS :FLIP no HE2:sc= -1.51 F(o=-4,f=-2.6) USER MOD Set 2.4: A 34 CYS SG : rot 103:sc= -0.281 USER MOD Set 3.1: A 23 THR OG1 : rot -116:sc= 0.384 USER MOD Set 3.2: A 31 GLN : amide:sc= 0.395 K(o=0.78,f=-0.29) 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 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=-0.13) USER MOD Single : A 51 ASN : amide:sc= -0.187 K(o=-0.19,f=-1.1!) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.0616 X(o=-0.062,f=-0.1) USER MOD Single : A 58 LYS NZ :NH3+ -155:sc= -0.0359 (180deg=-0.307) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 9.019 1.926 -2.995 1.00 75.31 N ATOM 33 CA ALA A 17 9.226 2.392 -4.361 1.00 33.22 C ATOM 34 C ALA A 17 10.115 3.630 -4.390 1.00 14.32 C ATOM 35 O ALA A 17 10.154 4.356 -5.384 1.00 1.35 O ATOM 36 CB ALA A 17 7.890 2.684 -5.028 1.00 74.42 C ATOM 0 HA ALA A 17 9.731 1.601 -4.915 1.00 33.22 H new ATOM 0 HB1 ALA A 17 8.060 3.031 -6.047 1.00 74.42 H new ATOM 0 HB2 ALA A 17 7.288 1.776 -5.050 1.00 74.42 H new ATOM 0 HB3 ALA A 17 7.363 3.455 -4.466 1.00 74.42 H new ATOM 42 N ARG A 18 10.828 3.867 -3.293 1.00 15.33 N ATOM 43 CA ARG A 18 11.716 5.019 -3.191 1.00 65.24 C ATOM 44 C ARG A 18 12.659 5.085 -4.390 1.00 55.44 C ATOM 45 O ARG A 18 13.235 4.077 -4.795 1.00 34.11 O ATOM 46 CB ARG A 18 12.524 4.956 -1.895 1.00 1.25 C ATOM 47 CG ARG A 18 12.269 6.126 -0.960 1.00 32.12 C ATOM 48 CD ARG A 18 12.627 7.451 -1.614 1.00 33.42 C ATOM 49 NE ARG A 18 14.031 7.503 -2.011 1.00 51.32 N ATOM 50 CZ ARG A 18 14.557 8.496 -2.719 1.00 2.12 C ATOM 51 NH1 ARG A 18 13.800 9.513 -3.107 1.00 71.12 N ATOM 52 NH2 ARG A 18 15.844 8.473 -3.042 1.00 11.23 N ATOM 0 H ARG A 18 10.808 3.276 -2.462 1.00 15.33 H new ATOM 0 HA ARG A 18 11.102 5.920 -3.183 1.00 65.24 H new ATOM 0 HB2 ARG A 18 12.288 4.028 -1.374 1.00 1.25 H new ATOM 0 HB3 ARG A 18 13.586 4.923 -2.140 1.00 1.25 H new ATOM 0 HG2 ARG A 18 11.219 6.136 -0.666 1.00 32.12 H new ATOM 0 HG3 ARG A 18 12.854 5.999 -0.049 1.00 32.12 H new ATOM 0 HD2 ARG A 18 11.997 7.605 -2.490 1.00 33.42 H new ATOM 0 HD3 ARG A 18 12.416 8.266 -0.922 1.00 33.42 H new ATOM 0 HE ARG A 18 14.641 6.735 -1.729 1.00 51.32 H new ATOM 0 HH11 ARG A 18 12.810 9.535 -2.862 1.00 71.12 H new ATOM 0 HH12 ARG A 18 14.208 10.274 -3.651 1.00 71.12 H new ATOM 0 HH21 ARG A 18 16.430 7.692 -2.747 1.00 11.23 H new ATOM 0 HH22 ARG A 18 16.247 9.236 -3.586 1.00 11.23 H new ATOM 66 N GLY A 19 12.810 6.280 -4.952 1.00 54.22 N ATOM 67 CA GLY A 19 13.684 6.456 -6.098 1.00 10.30 C ATOM 68 C GLY A 19 12.929 6.428 -7.412 1.00 4.32 C ATOM 69 O GLY A 19 13.403 6.955 -8.420 1.00 61.20 O ATOM 0 H GLY A 19 12.343 7.130 -4.635 1.00 54.22 H new ATOM 0 HA2 GLY A 19 14.212 7.405 -6.006 1.00 10.30 H new ATOM 0 HA3 GLY A 19 14.439 5.670 -6.099 1.00 10.30 H new ATOM 73 N LEU A 20 11.752 5.811 -7.404 1.00 54.54 N ATOM 74 CA LEU A 20 10.931 5.715 -8.605 1.00 34.42 C ATOM 75 C LEU A 20 9.707 6.621 -8.501 1.00 62.54 C ATOM 76 O LEU A 20 8.928 6.475 -7.561 1.00 14.45 O ATOM 77 CB LEU A 20 10.490 4.268 -8.831 1.00 30.21 C ATOM 78 CG LEU A 20 11.323 3.461 -9.828 1.00 55.13 C ATOM 79 CD1 LEU A 20 11.681 2.101 -9.248 1.00 74.44 C ATOM 80 CD2 LEU A 20 10.574 3.302 -11.143 1.00 71.13 C ATOM 0 H LEU A 20 11.345 5.370 -6.579 1.00 54.54 H new ATOM 0 HA LEU A 20 11.532 6.042 -9.454 1.00 34.42 H new ATOM 0 HB2 LEU A 20 10.506 3.750 -7.872 1.00 30.21 H new ATOM 0 HB3 LEU A 20 9.455 4.274 -9.173 1.00 30.21 H new ATOM 0 HG LEU A 20 12.248 4.004 -10.023 1.00 55.13 H new ATOM 0 HD11 LEU A 20 12.274 1.541 -9.972 1.00 74.44 H new ATOM 0 HD12 LEU A 20 12.258 2.236 -8.333 1.00 74.44 H new ATOM 0 HD13 LEU A 20 10.768 1.550 -9.023 1.00 74.44 H new ATOM 0 HD21 LEU A 20 11.182 2.725 -11.840 1.00 71.13 H new ATOM 0 HD22 LEU A 20 9.633 2.781 -10.965 1.00 71.13 H new ATOM 0 HD23 LEU A 20 10.370 4.285 -11.567 1.00 71.13 H new ATOM 92 N CYS A 21 9.565 7.523 -9.460 1.00 60.14 N ATOM 93 CA CYS A 21 8.436 8.438 -9.466 1.00 71.12 C ATOM 94 C CYS A 21 7.169 7.636 -9.771 1.00 30.31 C ATOM 95 O CYS A 21 7.193 6.614 -10.459 1.00 52.52 O ATOM 96 CB CYS A 21 8.639 9.583 -10.460 1.00 14.43 C ATOM 97 SG CYS A 21 7.335 10.846 -10.236 1.00 52.42 S ATOM 0 H CYS A 21 10.213 7.640 -10.239 1.00 60.14 H new ATOM 0 HA CYS A 21 8.341 8.908 -8.487 1.00 71.12 H new ATOM 0 HB2 CYS A 21 9.621 10.033 -10.313 1.00 14.43 H new ATOM 0 HB3 CYS A 21 8.613 9.199 -11.480 1.00 14.43 H new ATOM 0 HG CYS A 21 7.101 11.008 -8.968 1.00 52.42 H new ATOM 102 N TYR A 22 6.054 8.125 -9.242 1.00 33.22 N ATOM 103 CA TYR A 22 4.764 7.473 -9.440 1.00 75.22 C ATOM 104 C TYR A 22 3.813 8.375 -10.221 1.00 34.32 C ATOM 105 O TYR A 22 2.875 7.901 -10.862 1.00 22.21 O ATOM 106 CB TYR A 22 4.143 7.105 -8.091 1.00 32.02 C ATOM 107 CG TYR A 22 2.633 7.044 -8.116 1.00 72.23 C ATOM 108 CD1 TYR A 22 1.968 6.073 -8.855 1.00 5.23 C ATOM 109 CD2 TYR A 22 1.868 7.960 -7.402 1.00 4.43 C ATOM 110 CE1 TYR A 22 0.589 6.014 -8.882 1.00 20.20 C ATOM 111 CE2 TYR A 22 0.489 7.907 -7.422 1.00 33.11 C ATOM 112 CZ TYR A 22 -0.147 6.933 -8.164 1.00 11.24 C ATOM 113 OH TYR A 22 -1.521 6.879 -8.187 1.00 31.41 O ATOM 0 H TYR A 22 6.016 8.971 -8.673 1.00 33.22 H new ATOM 0 HA TYR A 22 4.929 6.563 -10.017 1.00 75.22 H new ATOM 0 HB2 TYR A 22 4.532 6.138 -7.773 1.00 32.02 H new ATOM 0 HB3 TYR A 22 4.456 7.835 -7.345 1.00 32.02 H new ATOM 0 HD1 TYR A 22 2.541 5.351 -9.419 1.00 5.23 H new ATOM 0 HD2 TYR A 22 2.361 8.726 -6.822 1.00 4.43 H new ATOM 0 HE1 TYR A 22 0.089 5.252 -9.462 1.00 20.20 H new ATOM 0 HE2 TYR A 22 -0.090 8.625 -6.859 1.00 33.11 H new ATOM 0 HH TYR A 22 -1.886 7.596 -7.628 1.00 31.41 H new ATOM 123 N THR A 23 4.062 9.679 -10.162 1.00 74.23 N ATOM 124 CA THR A 23 3.229 10.649 -10.863 1.00 70.41 C ATOM 125 C THR A 23 3.350 10.488 -12.374 1.00 22.30 C ATOM 126 O THR A 23 2.335 10.532 -13.067 1.00 3.13 O ATOM 127 CB THR A 23 3.604 12.092 -10.480 1.00 52.12 C ATOM 128 OG1 THR A 23 3.651 12.225 -9.054 1.00 45.11 O ATOM 129 CG2 THR A 23 2.601 13.083 -11.053 1.00 3.41 C ATOM 0 H THR A 23 4.834 10.088 -9.636 1.00 74.23 H new ATOM 0 HA THR A 23 2.199 10.457 -10.562 1.00 70.41 H new ATOM 0 HB THR A 23 4.587 12.311 -10.898 1.00 52.12 H new ATOM 0 HG1 THR A 23 2.959 12.854 -8.761 1.00 45.11 H new ATOM 0 HG21 THR A 23 2.887 14.096 -10.769 1.00 3.41 H new ATOM 0 HG22 THR A 23 2.589 13.001 -12.140 1.00 3.41 H new ATOM 0 HG23 THR A 23 1.608 12.863 -10.661 1.00 3.41 H new ATOM 137 N CYS A 24 4.574 10.306 -12.847 1.00 52.41 N ATOM 138 CA CYS A 24 4.810 10.141 -14.271 1.00 53.33 C ATOM 139 C CYS A 24 5.267 8.702 -14.518 1.00 33.44 C ATOM 140 O CYS A 24 4.909 8.065 -15.508 1.00 73.12 O ATOM 141 CB CYS A 24 5.822 11.159 -14.799 1.00 50.55 C ATOM 142 SG CYS A 24 7.468 10.847 -14.061 1.00 32.22 S ATOM 0 H CYS A 24 5.413 10.269 -12.269 1.00 52.41 H new ATOM 0 HA CYS A 24 3.886 10.328 -14.819 1.00 53.33 H new ATOM 0 HB2 CYS A 24 5.883 11.093 -15.885 1.00 50.55 H new ATOM 0 HB3 CYS A 24 5.492 12.170 -14.559 1.00 50.55 H new ATOM 0 HG CYS A 24 7.364 10.816 -12.766 1.00 32.22 H new ATOM 147 N GLY A 25 6.071 8.200 -13.587 1.00 3.05 N ATOM 148 CA GLY A 25 6.578 6.844 -13.697 1.00 14.33 C ATOM 149 C GLY A 25 8.015 6.800 -14.181 1.00 33.52 C ATOM 150 O GLY A 25 8.401 5.893 -14.918 1.00 73.12 O ATOM 0 H GLY A 25 6.381 8.707 -12.758 1.00 3.05 H new ATOM 0 HA2 GLY A 25 6.510 6.354 -12.726 1.00 14.33 H new ATOM 0 HA3 GLY A 25 5.949 6.279 -14.384 1.00 14.33 H new ATOM 154 N SER A 26 8.807 7.783 -13.767 1.00 51.32 N ATOM 155 CA SER A 26 10.207 7.857 -14.168 1.00 43.24 C ATOM 156 C SER A 26 11.118 7.342 -13.058 1.00 34.45 C ATOM 157 O SER A 26 11.150 7.876 -11.948 1.00 43.34 O ATOM 158 CB SER A 26 10.583 9.296 -14.525 1.00 60.24 C ATOM 159 OG SER A 26 11.740 9.333 -15.341 1.00 45.41 O ATOM 0 H SER A 26 8.503 8.540 -13.154 1.00 51.32 H new ATOM 0 HA SER A 26 10.341 7.226 -15.047 1.00 43.24 H new ATOM 0 HB2 SER A 26 9.752 9.774 -15.044 1.00 60.24 H new ATOM 0 HB3 SER A 26 10.759 9.866 -13.613 1.00 60.24 H new ATOM 0 HG SER A 26 11.959 10.264 -15.557 1.00 45.41 H new ATOM 165 N PRO A 27 11.876 6.278 -13.361 1.00 22.13 N ATOM 166 CA PRO A 27 12.803 5.667 -12.403 1.00 25.30 C ATOM 167 C PRO A 27 14.002 6.561 -12.105 1.00 25.15 C ATOM 168 O PRO A 27 14.998 6.539 -12.827 1.00 13.35 O ATOM 169 CB PRO A 27 13.252 4.387 -13.112 1.00 12.12 C ATOM 170 CG PRO A 27 13.079 4.676 -14.563 1.00 73.20 C ATOM 171 CD PRO A 27 11.889 5.590 -14.663 1.00 72.22 C ATOM 0 HA PRO A 27 12.333 5.492 -11.435 1.00 25.30 H new ATOM 0 HB2 PRO A 27 14.289 4.148 -12.877 1.00 12.12 H new ATOM 0 HB3 PRO A 27 12.650 3.532 -12.804 1.00 12.12 H new ATOM 0 HG2 PRO A 27 13.970 5.149 -14.976 1.00 73.20 H new ATOM 0 HG3 PRO A 27 12.915 3.758 -15.127 1.00 73.20 H new ATOM 0 HD2 PRO A 27 11.992 6.294 -15.489 1.00 72.22 H new ATOM 0 HD3 PRO A 27 10.968 5.033 -14.832 1.00 72.22 H new ATOM 179 N GLY A 28 13.898 7.345 -11.037 1.00 40.00 N ATOM 180 CA GLY A 28 14.982 8.235 -10.662 1.00 64.05 C ATOM 181 C GLY A 28 14.547 9.292 -9.667 1.00 70.34 C ATOM 182 O GLY A 28 15.004 9.306 -8.524 1.00 23.14 O ATOM 0 H GLY A 28 13.083 7.380 -10.425 1.00 40.00 H new ATOM 0 HA2 GLY A 28 15.796 7.650 -10.234 1.00 64.05 H new ATOM 0 HA3 GLY A 28 15.374 8.721 -11.555 1.00 64.05 H new ATOM 186 N HIS A 29 13.662 10.183 -10.102 1.00 71.33 N ATOM 187 CA HIS A 29 13.165 11.251 -9.242 1.00 0.23 C ATOM 188 C HIS A 29 11.857 10.844 -8.571 1.00 64.33 C ATOM 189 O HIS A 29 11.410 9.703 -8.699 1.00 42.14 O ATOM 190 CB HIS A 29 12.961 12.533 -10.049 1.00 3.21 C ATOM 191 CG HIS A 29 11.829 12.451 -11.027 1.00 71.41 C ATOM 192 ND1 HIS A 29 10.490 12.417 -10.831 1.00 51.43 N flip ATOM 193 CD2 HIS A 29 12.016 12.392 -12.392 1.00 33.03 C flip ATOM 194 CE1 HIS A 29 9.899 12.339 -12.067 1.00 22.43 C flip ATOM 195 NE2 HIS A 29 10.841 12.327 -12.992 1.00 74.31 N flip ATOM 0 H HIS A 29 13.274 10.187 -11.045 1.00 71.33 H new ATOM 0 HA HIS A 29 13.909 11.434 -8.467 1.00 0.23 H new ATOM 0 HB2 HIS A 29 12.778 13.360 -9.362 1.00 3.21 H new ATOM 0 HB3 HIS A 29 13.880 12.764 -10.588 1.00 3.21 H new ATOM 0 HD1 HIS A 29 10.010 12.444 -9.932 1.00 51.43 H new ATOM 0 HD2 HIS A 29 12.973 12.398 -12.892 1.00 33.03 H new ATOM 0 HE1 HIS A 29 8.836 12.295 -12.253 1.00 22.43 H new ATOM 203 N TYR A 30 11.246 11.782 -7.856 1.00 53.52 N ATOM 204 CA TYR A 30 9.991 11.521 -7.163 1.00 33.32 C ATOM 205 C TYR A 30 8.972 12.620 -7.448 1.00 51.30 C ATOM 206 O TYR A 30 9.275 13.601 -8.128 1.00 65.41 O ATOM 207 CB TYR A 30 10.229 11.410 -5.656 1.00 3.12 C ATOM 208 CG TYR A 30 9.738 10.110 -5.060 1.00 5.11 C ATOM 209 CD1 TYR A 30 10.348 8.902 -5.379 1.00 52.53 C ATOM 210 CD2 TYR A 30 8.665 10.088 -4.179 1.00 55.52 C ATOM 211 CE1 TYR A 30 9.903 7.712 -4.838 1.00 13.14 C ATOM 212 CE2 TYR A 30 8.213 8.903 -3.631 1.00 44.33 C ATOM 213 CZ TYR A 30 8.836 7.718 -3.963 1.00 45.12 C ATOM 214 OH TYR A 30 8.389 6.535 -3.421 1.00 75.23 O ATOM 0 H TYR A 30 11.601 12.731 -7.741 1.00 53.52 H new ATOM 0 HA TYR A 30 9.592 10.576 -7.532 1.00 33.32 H new ATOM 0 HB2 TYR A 30 11.296 11.511 -5.457 1.00 3.12 H new ATOM 0 HB3 TYR A 30 9.731 12.240 -5.156 1.00 3.12 H new ATOM 0 HD1 TYR A 30 11.185 8.894 -6.062 1.00 52.53 H new ATOM 0 HD2 TYR A 30 8.175 11.014 -3.917 1.00 55.52 H new ATOM 0 HE1 TYR A 30 10.387 6.782 -5.098 1.00 13.14 H new ATOM 0 HE2 TYR A 30 7.377 8.905 -2.947 1.00 44.33 H new ATOM 0 HH TYR A 30 7.632 6.714 -2.825 1.00 75.23 H new ATOM 224 N GLN A 31 7.764 12.449 -6.922 1.00 23.40 N ATOM 225 CA GLN A 31 6.699 13.426 -7.120 1.00 22.25 C ATOM 226 C GLN A 31 7.174 14.828 -6.760 1.00 51.40 C ATOM 227 O GLN A 31 6.890 15.793 -7.470 1.00 4.03 O ATOM 228 CB GLN A 31 5.476 13.056 -6.277 1.00 12.41 C ATOM 229 CG GLN A 31 4.402 14.131 -6.261 1.00 10.44 C ATOM 230 CD GLN A 31 3.000 13.556 -6.302 1.00 41.11 C ATOM 231 OE1 GLN A 31 2.213 13.875 -7.193 1.00 24.41 O ATOM 232 NE2 GLN A 31 2.681 12.704 -5.336 1.00 34.13 N ATOM 0 H GLN A 31 7.498 11.644 -6.356 1.00 23.40 H new ATOM 0 HA GLN A 31 6.422 13.416 -8.174 1.00 22.25 H new ATOM 0 HB2 GLN A 31 5.047 12.131 -6.661 1.00 12.41 H new ATOM 0 HB3 GLN A 31 5.796 12.858 -5.254 1.00 12.41 H new ATOM 0 HG2 GLN A 31 4.515 14.739 -5.363 1.00 10.44 H new ATOM 0 HG3 GLN A 31 4.544 14.794 -7.115 1.00 10.44 H new ATOM 0 HE21 GLN A 31 3.365 12.468 -4.617 1.00 34.13 H new ATOM 0 HE22 GLN A 31 1.751 12.285 -5.312 1.00 34.13 H new ATOM 241 N ALA A 32 7.899 14.937 -5.651 1.00 33.34 N ATOM 242 CA ALA A 32 8.415 16.222 -5.197 1.00 45.21 C ATOM 243 C ALA A 32 9.314 16.856 -6.253 1.00 61.42 C ATOM 244 O ALA A 32 9.485 18.075 -6.284 1.00 12.35 O ATOM 245 CB ALA A 32 9.174 16.054 -3.889 1.00 31.14 C ATOM 0 H ALA A 32 8.142 14.149 -5.050 1.00 33.34 H new ATOM 0 HA ALA A 32 7.568 16.887 -5.030 1.00 45.21 H new ATOM 0 HB1 ALA A 32 9.554 17.022 -3.562 1.00 31.14 H new ATOM 0 HB2 ALA A 32 8.505 15.651 -3.129 1.00 31.14 H new ATOM 0 HB3 ALA A 32 10.008 15.368 -4.038 1.00 31.14 H new ATOM 251 N GLN A 33 9.883 16.022 -7.117 1.00 61.02 N ATOM 252 CA GLN A 33 10.765 16.503 -8.175 1.00 53.10 C ATOM 253 C GLN A 33 10.256 16.071 -9.546 1.00 11.40 C ATOM 254 O GLN A 33 11.057 15.945 -10.472 1.00 63.23 O ATOM 255 CB GLN A 33 12.187 15.983 -7.957 1.00 61.14 C ATOM 256 CG GLN A 33 12.740 16.283 -6.573 1.00 71.23 C ATOM 257 CD GLN A 33 14.064 15.593 -6.312 1.00 41.53 C ATOM 258 OE1 GLN A 33 15.110 16.240 -6.236 1.00 63.13 O ATOM 259 NE2 GLN A 33 14.027 14.274 -6.173 1.00 12.43 N ATOM 0 H GLN A 33 9.750 15.011 -7.106 1.00 61.02 H new ATOM 0 HA GLN A 33 10.775 17.592 -8.139 1.00 53.10 H new ATOM 0 HB2 GLN A 33 12.199 14.905 -8.118 1.00 61.14 H new ATOM 0 HB3 GLN A 33 12.845 16.425 -8.705 1.00 61.14 H new ATOM 0 HG2 GLN A 33 12.868 17.360 -6.462 1.00 71.23 H new ATOM 0 HG3 GLN A 33 12.016 15.969 -5.821 1.00 71.23 H new ATOM 0 HE21 GLN A 33 13.138 13.778 -6.243 1.00 12.43 H new ATOM 0 HE22 GLN A 33 14.887 13.756 -5.996 1.00 12.43 H new ATOM 268 N CYS A 34 8.954 15.855 -9.646 1.00 73.14 N ATOM 269 CA CYS A 34 8.358 15.440 -10.904 1.00 74.34 C ATOM 270 C CYS A 34 8.162 16.681 -11.777 1.00 54.33 C ATOM 271 O CYS A 34 7.523 17.665 -11.403 1.00 73.03 O ATOM 272 CB CYS A 34 7.045 14.684 -10.686 1.00 41.52 C ATOM 273 SG CYS A 34 6.499 13.914 -12.254 1.00 70.41 S ATOM 0 H CYS A 34 8.294 15.960 -8.876 1.00 73.14 H new ATOM 0 HA CYS A 34 9.024 14.742 -11.411 1.00 74.34 H new ATOM 0 HB2 CYS A 34 7.179 13.918 -9.922 1.00 41.52 H new ATOM 0 HB3 CYS A 34 6.279 15.367 -10.321 1.00 41.52 H new ATOM 0 HG CYS A 34 6.758 12.640 -12.225 1.00 70.41 H new ATOM 278 N PRO A 35 8.741 16.621 -12.985 1.00 43.42 N ATOM 279 CA PRO A 35 8.660 17.717 -13.957 1.00 2.34 C ATOM 280 C PRO A 35 7.257 17.881 -14.529 1.00 53.03 C ATOM 281 O PRO A 35 6.954 18.880 -15.182 1.00 43.30 O ATOM 282 CB PRO A 35 9.638 17.290 -15.054 1.00 4.24 C ATOM 283 CG PRO A 35 9.695 15.804 -14.954 1.00 43.41 C ATOM 284 CD PRO A 35 9.518 15.480 -13.496 1.00 10.31 C ATOM 0 HA PRO A 35 8.898 18.681 -13.506 1.00 2.34 H new ATOM 0 HB2 PRO A 35 9.292 17.608 -16.038 1.00 4.24 H new ATOM 0 HB3 PRO A 35 10.621 17.735 -14.903 1.00 4.24 H new ATOM 0 HG2 PRO A 35 8.911 15.342 -15.554 1.00 43.41 H new ATOM 0 HG3 PRO A 35 10.647 15.424 -15.325 1.00 43.41 H new ATOM 0 HD2 PRO A 35 8.988 14.538 -13.355 1.00 10.31 H new ATOM 0 HD3 PRO A 35 10.477 15.386 -12.986 1.00 10.31 H new ATOM 292 N LYS A 36 6.402 16.896 -14.279 1.00 72.23 N ATOM 293 CA LYS A 36 5.028 16.932 -14.767 1.00 51.01 C ATOM 294 C LYS A 36 4.075 17.403 -13.674 1.00 72.43 C ATOM 295 O LYS A 36 2.864 17.492 -13.887 1.00 24.04 O ATOM 296 CB LYS A 36 4.606 15.548 -15.266 1.00 34.12 C ATOM 297 CG LYS A 36 4.167 15.533 -16.719 1.00 62.23 C ATOM 298 CD LYS A 36 3.802 14.131 -17.177 1.00 74.44 C ATOM 299 CE LYS A 36 3.185 14.142 -18.568 1.00 33.44 C ATOM 300 NZ LYS A 36 3.875 13.196 -19.488 1.00 41.03 N ATOM 0 H LYS A 36 6.636 16.062 -13.741 1.00 72.23 H new ATOM 0 HA LYS A 36 4.981 17.640 -15.595 1.00 51.01 H new ATOM 0 HB2 LYS A 36 5.439 14.856 -15.140 1.00 34.12 H new ATOM 0 HB3 LYS A 36 3.789 15.181 -14.645 1.00 34.12 H new ATOM 0 HG2 LYS A 36 3.310 16.194 -16.848 1.00 62.23 H new ATOM 0 HG3 LYS A 36 4.968 15.925 -17.346 1.00 62.23 H new ATOM 0 HD2 LYS A 36 4.693 13.504 -17.178 1.00 74.44 H new ATOM 0 HD3 LYS A 36 3.101 13.687 -16.470 1.00 74.44 H new ATOM 0 HE2 LYS A 36 2.130 13.877 -18.499 1.00 33.44 H new ATOM 0 HE3 LYS A 36 3.235 15.150 -18.979 1.00 33.44 H new ATOM 0 HZ1 LYS A 36 3.425 13.233 -20.425 1.00 41.03 H new ATOM 0 HZ2 LYS A 36 4.876 13.463 -19.574 1.00 41.03 H new ATOM 0 HZ3 LYS A 36 3.806 12.230 -19.109 1.00 41.03 H new ATOM 314 N LYS A 37 4.625 17.705 -12.504 1.00 41.51 N ATOM 315 CA LYS A 37 3.825 18.171 -11.378 1.00 34.14 C ATOM 316 C LYS A 37 2.937 19.342 -11.788 1.00 11.03 C ATOM 317 O LYS A 37 1.711 19.246 -11.747 1.00 51.01 O ATOM 318 CB LYS A 37 4.733 18.586 -10.217 1.00 61.21 C ATOM 319 CG LYS A 37 4.972 17.479 -9.206 1.00 11.14 C ATOM 320 CD LYS A 37 4.490 17.876 -7.820 1.00 75.43 C ATOM 321 CE LYS A 37 3.051 17.440 -7.585 1.00 12.12 C ATOM 322 NZ LYS A 37 2.103 18.585 -7.669 1.00 53.32 N ATOM 0 H LYS A 37 5.624 17.635 -12.310 1.00 41.51 H new ATOM 0 HA LYS A 37 3.185 17.350 -11.055 1.00 34.14 H new ATOM 0 HB2 LYS A 37 5.692 18.915 -10.617 1.00 61.21 H new ATOM 0 HB3 LYS A 37 4.290 19.442 -9.708 1.00 61.21 H new ATOM 0 HG2 LYS A 37 4.455 16.574 -9.527 1.00 11.14 H new ATOM 0 HG3 LYS A 37 6.035 17.242 -9.169 1.00 11.14 H new ATOM 0 HD2 LYS A 37 5.136 17.426 -7.066 1.00 75.43 H new ATOM 0 HD3 LYS A 37 4.568 18.957 -7.702 1.00 75.43 H new ATOM 0 HE2 LYS A 37 2.775 16.686 -8.322 1.00 12.12 H new ATOM 0 HE3 LYS A 37 2.969 16.972 -6.604 1.00 12.12 H new ATOM 0 HZ1 LYS A 37 1.134 18.246 -7.503 1.00 53.32 H new ATOM 0 HZ2 LYS A 37 2.350 19.294 -6.949 1.00 53.32 H new ATOM 0 HZ3 LYS A 37 2.162 19.016 -8.614 1.00 53.32 H new ATOM 464 N ARG A 46 -9.868 20.533 4.435 1.00 50.01 N ATOM 465 CA ARG A 46 -8.704 20.456 5.309 1.00 13.41 C ATOM 466 C ARG A 46 -7.465 21.020 4.619 1.00 34.40 C ATOM 467 O ARG A 46 -7.503 21.250 3.411 1.00 2.54 O ATOM 468 CB ARG A 46 -8.451 19.006 5.730 1.00 51.33 C ATOM 469 CG ARG A 46 -7.611 18.876 6.989 1.00 13.12 C ATOM 470 CD ARG A 46 -7.655 17.460 7.544 1.00 51.43 C ATOM 471 NE ARG A 46 -6.332 16.986 7.941 1.00 54.12 N ATOM 472 CZ ARG A 46 -5.402 16.597 7.077 1.00 1.40 C ATOM 473 NH1 ARG A 46 -5.647 16.626 5.775 1.00 23.11 N ATOM 474 NH2 ARG A 46 -4.221 16.179 7.515 1.00 14.15 N ATOM 0 HA ARG A 46 -8.908 21.055 6.196 1.00 13.41 H new ATOM 0 HB2 ARG A 46 -9.409 18.510 5.889 1.00 51.33 H new ATOM 0 HB3 ARG A 46 -7.952 18.481 4.915 1.00 51.33 H new ATOM 0 HG2 ARG A 46 -6.579 19.150 6.769 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -7.973 19.575 7.743 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -8.324 17.428 8.404 1.00 51.43 H new ATOM 0 HD3 ARG A 46 -8.070 16.789 6.792 1.00 51.43 H new ATOM 0 HE ARG A 46 -6.110 16.952 8.936 1.00 54.12 H new ATOM 0 HH11 ARG A 46 -6.553 16.948 5.434 1.00 23.11 H new ATOM 0 HH12 ARG A 46 -4.930 16.326 5.114 1.00 23.11 H new ATOM 0 HH21 ARG A 46 -4.027 16.156 8.516 1.00 14.15 H new ATOM 0 HH22 ARG A 46 -3.507 15.880 6.850 1.00 14.15 H new ATOM 488 N CYS A 47 -6.410 21.229 5.391 1.00 44.40 N ATOM 489 CA CYS A 47 -5.176 21.763 4.842 1.00 53.32 C ATOM 490 C CYS A 47 -4.069 20.729 5.051 1.00 4.32 C ATOM 491 O CYS A 47 -3.722 20.363 6.173 1.00 25.25 O ATOM 492 CB CYS A 47 -4.818 23.114 5.466 1.00 42.05 C ATOM 493 SG CYS A 47 -3.308 23.787 4.678 1.00 74.51 S ATOM 0 H CYS A 47 -6.384 21.038 6.393 1.00 44.40 H new ATOM 0 HA CYS A 47 -5.301 21.949 3.775 1.00 53.32 H new ATOM 0 HB2 CYS A 47 -5.646 23.812 5.341 1.00 42.05 H new ATOM 0 HB3 CYS A 47 -4.658 22.998 6.538 1.00 42.05 H new ATOM 0 HG CYS A 47 -3.007 23.072 3.635 1.00 74.51 H new ATOM 498 N GLN A 48 -3.518 20.262 3.935 1.00 42.24 N ATOM 499 CA GLN A 48 -2.449 19.270 3.967 1.00 63.50 C ATOM 500 C GLN A 48 -1.082 19.940 3.890 1.00 15.11 C ATOM 501 O GLN A 48 -0.131 19.374 3.350 1.00 43.14 O ATOM 502 CB GLN A 48 -2.611 18.280 2.811 1.00 10.03 C ATOM 503 CG GLN A 48 -2.527 16.825 3.243 1.00 45.01 C ATOM 504 CD GLN A 48 -1.730 15.973 2.273 1.00 53.55 C ATOM 505 OE1 GLN A 48 -0.577 16.277 1.967 1.00 12.41 O ATOM 506 NE2 GLN A 48 -2.342 14.901 1.785 1.00 43.32 N ATOM 0 H GLN A 48 -3.794 20.554 2.998 1.00 42.24 H new ATOM 0 HA GLN A 48 -2.515 18.730 4.912 1.00 63.50 H new ATOM 0 HB2 GLN A 48 -3.573 18.452 2.327 1.00 10.03 H new ATOM 0 HB3 GLN A 48 -1.840 18.475 2.066 1.00 10.03 H new ATOM 0 HG2 GLN A 48 -2.069 16.769 4.231 1.00 45.01 H new ATOM 0 HG3 GLN A 48 -3.534 16.418 3.335 1.00 45.01 H new ATOM 0 HE21 GLN A 48 -3.299 14.688 2.067 1.00 43.32 H new ATOM 0 HE22 GLN A 48 -1.855 14.291 1.128 1.00 43.32 H new ATOM 515 N LEU A 49 -0.989 21.147 4.437 1.00 43.03 N ATOM 516 CA LEU A 49 0.264 21.895 4.430 1.00 74.22 C ATOM 517 C LEU A 49 0.607 22.393 5.831 1.00 62.31 C ATOM 518 O LEU A 49 1.785 22.433 6.184 1.00 35.24 O ATOM 519 CB LEU A 49 0.170 23.078 3.466 1.00 44.52 C ATOM 520 CG LEU A 49 1.244 23.144 2.378 1.00 11.54 C ATOM 521 CD1 LEU A 49 0.658 23.675 1.080 1.00 63.12 C ATOM 522 CD2 LEU A 49 2.409 24.011 2.833 1.00 64.12 C ATOM 0 H LEU A 49 -1.765 21.629 4.891 1.00 43.03 H new ATOM 0 HA LEU A 49 1.057 21.225 4.097 1.00 74.22 H new ATOM 0 HB2 LEU A 49 -0.807 23.051 2.983 1.00 44.52 H new ATOM 0 HB3 LEU A 49 0.213 23.999 4.047 1.00 44.52 H new ATOM 0 HG LEU A 49 1.615 22.135 2.198 1.00 11.54 H new ATOM 0 HD11 LEU A 49 1.437 23.715 0.319 1.00 63.12 H new ATOM 0 HD12 LEU A 49 -0.143 23.016 0.746 1.00 63.12 H new ATOM 0 HD13 LEU A 49 0.259 24.676 1.244 1.00 63.12 H new ATOM 0 HD21 LEU A 49 3.164 24.047 2.048 1.00 64.12 H new ATOM 0 HD22 LEU A 49 2.052 25.020 3.041 1.00 64.12 H new ATOM 0 HD23 LEU A 49 2.846 23.588 3.737 1.00 64.12 H new ATOM 534 N CYS A 50 -0.417 22.756 6.590 1.00 22.32 N ATOM 535 CA CYS A 50 -0.209 23.244 7.943 1.00 61.54 C ATOM 536 C CYS A 50 -1.166 22.497 8.875 1.00 4.42 C ATOM 537 O CYS A 50 -1.398 22.886 10.018 1.00 34.25 O ATOM 538 CB CYS A 50 -0.395 24.760 8.031 1.00 51.01 C ATOM 539 SG CYS A 50 -2.177 25.171 8.083 1.00 40.11 S ATOM 0 H CYS A 50 -1.392 22.722 6.294 1.00 22.32 H new ATOM 0 HA CYS A 50 0.819 23.051 8.249 1.00 61.54 H new ATOM 0 HB2 CYS A 50 0.101 25.144 8.922 1.00 51.01 H new ATOM 0 HB3 CYS A 50 0.073 25.242 7.173 1.00 51.01 H new ATOM 0 HG CYS A 50 -2.751 24.752 6.994 1.00 40.11 H new ATOM 544 N ASN A 51 -1.718 21.405 8.355 1.00 41.14 N ATOM 545 CA ASN A 51 -2.651 20.585 9.117 1.00 22.24 C ATOM 546 C ASN A 51 -3.864 21.401 9.552 1.00 71.43 C ATOM 547 O ASN A 51 -4.569 21.034 10.492 1.00 4.10 O ATOM 548 CB ASN A 51 -1.956 19.990 10.344 1.00 54.02 C ATOM 549 CG ASN A 51 -2.196 18.499 10.479 1.00 4.12 C ATOM 550 OD1 ASN A 51 -2.305 17.784 9.483 1.00 3.24 O ATOM 551 ND2 ASN A 51 -2.279 18.022 11.716 1.00 51.32 N ATOM 0 H ASN A 51 -1.535 21.068 7.410 1.00 41.14 H new ATOM 0 HA ASN A 51 -2.993 19.775 8.473 1.00 22.24 H new ATOM 0 HB2 ASN A 51 -0.884 20.178 10.278 1.00 54.02 H new ATOM 0 HB3 ASN A 51 -2.313 20.495 11.241 1.00 54.02 H new ATOM 0 HD21 ASN A 51 -2.439 17.026 11.869 1.00 51.32 H new ATOM 0 HD22 ASN A 51 -2.183 18.651 12.513 1.00 51.32 H new ATOM 558 N GLY A 52 -4.103 22.511 8.860 1.00 41.34 N ATOM 559 CA GLY A 52 -5.231 23.362 9.188 1.00 72.22 C ATOM 560 C GLY A 52 -6.562 22.666 8.981 1.00 14.20 C ATOM 561 O GLY A 52 -6.645 21.674 8.258 1.00 3.41 O ATOM 0 H GLY A 52 -3.535 22.836 8.078 1.00 41.34 H new ATOM 0 HA2 GLY A 52 -5.150 23.683 10.226 1.00 72.22 H new ATOM 0 HA3 GLY A 52 -5.195 24.261 8.573 1.00 72.22 H new ATOM 565 N MET A 53 -7.606 23.187 9.619 1.00 63.11 N ATOM 566 CA MET A 53 -8.939 22.608 9.501 1.00 64.12 C ATOM 567 C MET A 53 -9.953 23.661 9.064 1.00 0.41 C ATOM 568 O MET A 53 -10.489 24.400 9.889 1.00 24.43 O ATOM 569 CB MET A 53 -9.370 21.990 10.832 1.00 11.41 C ATOM 570 CG MET A 53 -9.157 20.486 10.901 1.00 55.40 C ATOM 571 SD MET A 53 -7.679 20.036 11.833 1.00 71.35 S ATOM 572 CE MET A 53 -8.399 19.583 13.409 1.00 11.20 C ATOM 0 H MET A 53 -7.554 24.008 10.222 1.00 63.11 H new ATOM 0 HA MET A 53 -8.902 21.827 8.741 1.00 64.12 H new ATOM 0 HB2 MET A 53 -8.814 22.465 11.641 1.00 11.41 H new ATOM 0 HB3 MET A 53 -10.425 22.207 11.000 1.00 11.41 H new ATOM 0 HG2 MET A 53 -10.028 20.020 11.362 1.00 55.40 H new ATOM 0 HG3 MET A 53 -9.080 20.087 9.890 1.00 55.40 H new ATOM 0 HE1 MET A 53 -7.609 19.280 14.096 1.00 11.20 H new ATOM 0 HE2 MET A 53 -8.933 20.438 13.824 1.00 11.20 H new ATOM 0 HE3 MET A 53 -9.094 18.755 13.267 1.00 11.20 H new ATOM 582 N GLY A 54 -10.208 23.726 7.761 1.00 32.30 N ATOM 583 CA GLY A 54 -11.157 24.693 7.238 1.00 2.33 C ATOM 584 C GLY A 54 -10.785 25.177 5.851 1.00 74.31 C ATOM 585 O GLY A 54 -11.567 25.044 4.908 1.00 11.52 O ATOM 0 H GLY A 54 -9.775 23.127 7.058 1.00 32.30 H new ATOM 0 HA2 GLY A 54 -12.150 24.244 7.209 1.00 2.33 H new ATOM 0 HA3 GLY A 54 -11.212 25.546 7.915 1.00 2.33 H new ATOM 589 N HIS A 55 -9.589 25.743 5.724 1.00 64.10 N ATOM 590 CA HIS A 55 -9.116 26.250 4.441 1.00 62.14 C ATOM 591 C HIS A 55 -8.446 25.143 3.633 1.00 71.04 C ATOM 592 O HIS A 55 -8.468 23.977 4.022 1.00 23.21 O ATOM 593 CB HIS A 55 -8.137 27.405 4.655 1.00 1.51 C ATOM 594 CG HIS A 55 -6.927 27.026 5.452 1.00 3.12 C ATOM 595 ND1 HIS A 55 -6.952 26.847 6.819 1.00 40.42 N ATOM 596 CD2 HIS A 55 -5.651 26.787 5.066 1.00 73.23 C ATOM 597 CE1 HIS A 55 -5.744 26.519 7.241 1.00 64.00 C ATOM 598 NE2 HIS A 55 -4.937 26.474 6.196 1.00 53.44 N ATOM 0 H HIS A 55 -8.930 25.862 6.493 1.00 64.10 H new ATOM 0 HA HIS A 55 -9.978 26.613 3.882 1.00 62.14 H new ATOM 0 HB2 HIS A 55 -7.818 27.784 3.684 1.00 1.51 H new ATOM 0 HB3 HIS A 55 -8.655 28.220 5.161 1.00 1.51 H new ATOM 0 HD1 HIS A 55 -7.775 26.952 7.412 1.00 40.42 H new ATOM 0 HD2 HIS A 55 -5.267 26.834 4.058 1.00 73.23 H new ATOM 0 HE1 HIS A 55 -5.464 26.321 8.265 1.00 64.00 H new ATOM 606 N ASN A 56 -7.850 25.518 2.505 1.00 61.51 N ATOM 607 CA ASN A 56 -7.175 24.556 1.640 1.00 74.44 C ATOM 608 C ASN A 56 -5.699 24.908 1.486 1.00 23.33 C ATOM 609 O ASN A 56 -5.311 26.070 1.604 1.00 5.11 O ATOM 610 CB ASN A 56 -7.848 24.514 0.266 1.00 14.14 C ATOM 611 CG ASN A 56 -7.490 23.264 -0.513 1.00 62.45 C ATOM 612 OD1 ASN A 56 -7.663 22.146 -0.029 1.00 22.11 O ATOM 613 ND2 ASN A 56 -6.988 23.449 -1.729 1.00 74.51 N ATOM 0 H ASN A 56 -7.821 26.481 2.169 1.00 61.51 H new ATOM 0 HA ASN A 56 -7.250 23.572 2.103 1.00 74.44 H new ATOM 0 HB2 ASN A 56 -8.930 24.563 0.392 1.00 14.14 H new ATOM 0 HB3 ASN A 56 -7.554 25.393 -0.307 1.00 14.14 H new ATOM 0 HD21 ASN A 56 -6.729 22.646 -2.301 1.00 74.51 H new ATOM 0 HD22 ASN A 56 -6.862 24.395 -2.090 1.00 74.51 H new ATOM 620 N ALA A 57 -4.880 23.894 1.221 1.00 32.30 N ATOM 621 CA ALA A 57 -3.447 24.096 1.048 1.00 71.51 C ATOM 622 C ALA A 57 -3.165 25.129 -0.037 1.00 43.35 C ATOM 623 O ALA A 57 -2.303 25.994 0.122 1.00 23.25 O ATOM 624 CB ALA A 57 -2.765 22.777 0.714 1.00 62.45 C ATOM 0 H ALA A 57 -5.185 22.926 1.122 1.00 32.30 H new ATOM 0 HA ALA A 57 -3.042 24.474 1.987 1.00 71.51 H new ATOM 0 HB1 ALA A 57 -1.695 22.942 0.587 1.00 62.45 H new ATOM 0 HB2 ALA A 57 -2.929 22.067 1.525 1.00 62.45 H new ATOM 0 HB3 ALA A 57 -3.182 22.376 -0.210 1.00 62.45 H new ATOM 630 N LYS A 58 -3.898 25.034 -1.142 1.00 44.51 N ATOM 631 CA LYS A 58 -3.726 25.961 -2.255 1.00 64.54 C ATOM 632 C LYS A 58 -4.005 27.394 -1.817 1.00 52.41 C ATOM 633 O LYS A 58 -3.549 28.346 -2.451 1.00 31.22 O ATOM 634 CB LYS A 58 -4.656 25.580 -3.410 1.00 71.40 C ATOM 635 CG LYS A 58 -3.971 25.565 -4.765 1.00 53.33 C ATOM 636 CD LYS A 58 -2.932 24.459 -4.851 1.00 51.44 C ATOM 637 CE LYS A 58 -1.529 25.023 -5.012 1.00 53.11 C ATOM 638 NZ LYS A 58 -1.380 25.790 -6.280 1.00 23.41 N ATOM 0 H LYS A 58 -4.616 24.325 -1.290 1.00 44.51 H new ATOM 0 HA LYS A 58 -2.691 25.897 -2.592 1.00 64.54 H new ATOM 0 HB2 LYS A 58 -5.078 24.594 -3.215 1.00 71.40 H new ATOM 0 HB3 LYS A 58 -5.489 26.283 -3.441 1.00 71.40 H new ATOM 0 HG2 LYS A 58 -4.716 25.428 -5.549 1.00 53.33 H new ATOM 0 HG3 LYS A 58 -3.494 26.529 -4.944 1.00 53.33 H new ATOM 0 HD2 LYS A 58 -2.977 23.845 -3.951 1.00 51.44 H new ATOM 0 HD3 LYS A 58 -3.162 23.807 -5.694 1.00 51.44 H new ATOM 0 HE2 LYS A 58 -1.299 25.671 -4.167 1.00 53.11 H new ATOM 0 HE3 LYS A 58 -0.806 24.208 -4.994 1.00 53.11 H new ATOM 0 HZ1 LYS A 58 -0.381 25.794 -6.568 1.00 23.41 H new ATOM 0 HZ2 LYS A 58 -1.953 25.345 -7.025 1.00 23.41 H new ATOM 0 HZ3 LYS A 58 -1.702 26.768 -6.134 1.00 23.41 H new ATOM 652 N GLN A 59 -4.753 27.541 -0.728 1.00 42.22 N ATOM 653 CA GLN A 59 -5.090 28.860 -0.205 1.00 43.30 C ATOM 654 C GLN A 59 -4.608 29.014 1.234 1.00 64.35 C ATOM 655 O GLN A 59 -5.172 29.820 1.974 1.00 22.31 O ATOM 656 CB GLN A 59 -6.600 29.091 -0.278 1.00 24.04 C ATOM 657 CG GLN A 59 -6.981 30.518 -0.638 1.00 31.12 C ATOM 658 CD GLN A 59 -8.201 30.587 -1.536 1.00 52.42 C ATOM 659 OE1 GLN A 59 -8.173 31.221 -2.591 1.00 42.50 O ATOM 660 NE2 GLN A 59 -9.280 29.934 -1.121 1.00 64.14 N ATOM 0 H GLN A 59 -5.137 26.763 -0.191 1.00 42.22 H new ATOM 0 HA GLN A 59 -4.586 29.606 -0.819 1.00 43.30 H new ATOM 0 HB2 GLN A 59 -7.028 28.412 -1.016 1.00 24.04 H new ATOM 0 HB3 GLN A 59 -7.045 28.837 0.684 1.00 24.04 H new ATOM 0 HG2 GLN A 59 -7.175 31.080 0.276 1.00 31.12 H new ATOM 0 HG3 GLN A 59 -6.140 31.000 -1.136 1.00 31.12 H new ATOM 0 HE21 GLN A 59 -9.258 29.421 -0.239 1.00 64.14 H new ATOM 0 HE22 GLN A 59 -10.131 29.945 -1.684 1.00 64.14 H new ATOM 669 N CYS A 60 -3.589 28.249 1.595 1.00 30.44 N ATOM 670 CA CYS A 60 -3.048 28.310 2.942 1.00 62.15 C ATOM 671 C CYS A 60 -2.114 29.519 3.029 1.00 43.33 C ATOM 672 O CYS A 60 -0.910 29.432 2.787 1.00 74.24 O ATOM 673 CB CYS A 60 -2.337 27.011 3.325 1.00 10.24 C ATOM 674 SG CYS A 60 -1.634 27.156 5.009 1.00 43.13 S ATOM 0 H CYS A 60 -3.123 27.583 0.978 1.00 30.44 H new ATOM 0 HA CYS A 60 -3.861 28.427 3.659 1.00 62.15 H new ATOM 0 HB2 CYS A 60 -3.038 26.177 3.285 1.00 10.24 H new ATOM 0 HB3 CYS A 60 -1.545 26.795 2.608 1.00 10.24 H new ATOM 0 HG CYS A 60 -2.130 26.224 5.768 1.00 43.13 H new