USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 165 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 43 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.16) USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 0.00572 USER MOD Set 2.1: A 34 CYS SG : rot -60:sc= -3.14 USER MOD Set 2.2: A 37 CYS SG : rot -66:sc= -0.721! USER MOD Set 2.3: A 50 HIS : no HD1:sc= -2.06 K(o=-9,f=-4.8) USER MOD Set 2.4: A 54 HIS : no HD1:sc= -3.07! C(o=-9!,f=-4.8!) USER MOD Single : A 33 GLN : amide:sc= -0.469 K(o=-0.47,f=-1.6) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0104 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.0178 X(o=-0.018,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 33 -5.828 -3.524 -2.163 1.00 0.59 N ATOM 49 CA GLN A 33 -4.795 -4.364 -1.574 1.00 0.41 C ATOM 50 C GLN A 33 -3.401 -3.851 -1.908 1.00 0.31 C ATOM 51 O GLN A 33 -3.106 -3.526 -3.058 1.00 0.38 O ATOM 52 CB GLN A 33 -4.917 -5.815 -2.066 1.00 0.55 C ATOM 53 CG GLN A 33 -6.139 -6.573 -1.559 1.00 0.81 C ATOM 54 CD GLN A 33 -7.439 -6.095 -2.179 1.00 1.41 C ATOM 55 OE1 GLN A 33 -7.471 -5.630 -3.321 1.00 2.06 O ATOM 56 NE2 GLN A 33 -8.530 -6.222 -1.442 1.00 2.12 N ATOM 0 HA GLN A 33 -4.940 -4.330 -0.494 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.938 -5.811 -3.156 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -4.022 -6.360 -1.766 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -6.013 -7.635 -1.769 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.200 -6.468 -0.476 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -8.467 -6.611 -0.501 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -9.434 -5.931 -1.815 1.00 2.12 H new ATOM 65 N CYS A 34 -2.561 -3.760 -0.883 1.00 0.22 N ATOM 66 CA CYS A 34 -1.135 -3.538 -1.062 1.00 0.19 C ATOM 67 C CYS A 34 -0.577 -4.709 -1.855 1.00 0.20 C ATOM 68 O CYS A 34 -0.364 -5.783 -1.294 1.00 0.21 O ATOM 69 CB CYS A 34 -0.449 -3.472 0.308 1.00 0.18 C ATOM 70 SG CYS A 34 1.281 -2.941 0.308 1.00 0.30 S ATOM 0 H CYS A 34 -2.850 -3.838 0.092 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.958 -2.601 -1.589 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -1.016 -2.792 0.943 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.505 -4.459 0.767 1.00 0.18 H new ATOM 0 HG CYS A 34 1.988 -3.767 -0.405 1.00 0.30 H new ATOM 75 N VAL A 35 -0.339 -4.503 -3.145 1.00 0.28 N ATOM 76 CA VAL A 35 0.046 -5.593 -4.049 1.00 0.33 C ATOM 77 C VAL A 35 1.312 -6.317 -3.589 1.00 0.28 C ATOM 78 O VAL A 35 1.621 -7.409 -4.068 1.00 0.37 O ATOM 79 CB VAL A 35 0.260 -5.083 -5.490 1.00 0.48 C ATOM 80 CG1 VAL A 35 -1.039 -4.533 -6.062 1.00 1.36 C ATOM 81 CG2 VAL A 35 1.361 -4.030 -5.538 1.00 1.55 C ATOM 0 H VAL A 35 -0.405 -3.590 -3.595 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.784 -6.300 -4.029 1.00 0.33 H new ATOM 0 HB VAL A 35 0.575 -5.926 -6.105 1.00 0.48 H new ATOM 0 HG11 VAL A 35 -0.868 -4.178 -7.078 1.00 1.36 H new ATOM 0 HG12 VAL A 35 -1.793 -5.320 -6.075 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -1.388 -3.706 -5.443 1.00 1.36 H new ATOM 0 HG21 VAL A 35 1.492 -3.687 -6.564 1.00 1.55 H new ATOM 0 HG22 VAL A 35 1.085 -3.186 -4.906 1.00 1.55 H new ATOM 0 HG23 VAL A 35 2.294 -4.463 -5.178 1.00 1.55 H new ATOM 91 N MET A 36 2.032 -5.717 -2.652 1.00 0.24 N ATOM 92 CA MET A 36 3.298 -6.270 -2.205 1.00 0.27 C ATOM 93 C MET A 36 3.149 -7.142 -0.956 1.00 0.24 C ATOM 94 O MET A 36 3.851 -8.140 -0.827 1.00 0.34 O ATOM 95 CB MET A 36 4.302 -5.149 -1.953 1.00 0.34 C ATOM 96 CG MET A 36 4.685 -4.388 -3.213 1.00 0.86 C ATOM 97 SD MET A 36 5.495 -5.435 -4.436 1.00 1.19 S ATOM 98 CE MET A 36 5.763 -4.266 -5.765 1.00 2.01 C ATOM 0 H MET A 36 1.760 -4.850 -2.189 1.00 0.24 H new ATOM 0 HA MET A 36 3.666 -6.916 -3.002 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.882 -4.451 -1.229 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.201 -5.571 -1.504 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.790 -3.947 -3.653 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.349 -3.565 -2.948 1.00 0.86 H new ATOM 0 HE1 MET A 36 6.258 -4.768 -6.597 1.00 2.01 H new ATOM 0 HE2 MET A 36 4.804 -3.869 -6.099 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.390 -3.448 -5.409 1.00 2.01 H new ATOM 108 N CYS A 37 2.257 -6.781 -0.029 1.00 0.16 N ATOM 109 CA CYS A 37 2.127 -7.571 1.198 1.00 0.17 C ATOM 110 C CYS A 37 0.708 -8.117 1.392 1.00 0.18 C ATOM 111 O CYS A 37 0.491 -9.027 2.193 1.00 0.36 O ATOM 112 CB CYS A 37 2.554 -6.758 2.418 1.00 0.21 C ATOM 113 SG CYS A 37 1.377 -5.491 2.917 1.00 0.23 S ATOM 0 H CYS A 37 1.634 -5.976 -0.099 1.00 0.16 H new ATOM 0 HA CYS A 37 2.794 -8.427 1.093 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.714 -7.438 3.255 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.512 -6.283 2.206 1.00 0.21 H new ATOM 0 HG CYS A 37 1.307 -4.577 1.995 1.00 0.23 H new ATOM 118 N GLY A 38 -0.259 -7.560 0.672 1.00 0.14 N ATOM 119 CA GLY A 38 -1.621 -8.057 0.753 1.00 0.22 C ATOM 120 C GLY A 38 -2.541 -7.189 1.596 1.00 0.27 C ATOM 121 O GLY A 38 -3.762 -7.272 1.456 1.00 0.42 O ATOM 0 H GLY A 38 -0.125 -6.775 0.035 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.031 -8.133 -0.254 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.606 -9.065 1.168 1.00 0.22 H new ATOM 125 N LYS A 39 -1.964 -6.359 2.469 1.00 0.25 N ATOM 126 CA LYS A 39 -2.751 -5.508 3.360 1.00 0.33 C ATOM 127 C LYS A 39 -3.703 -4.611 2.581 1.00 0.21 C ATOM 128 O LYS A 39 -3.277 -3.809 1.749 1.00 0.25 O ATOM 129 CB LYS A 39 -1.832 -4.656 4.235 1.00 0.53 C ATOM 130 CG LYS A 39 -1.016 -5.475 5.219 1.00 1.04 C ATOM 131 CD LYS A 39 -1.917 -6.367 6.045 1.00 1.29 C ATOM 132 CE LYS A 39 -1.156 -7.074 7.150 1.00 1.88 C ATOM 133 NZ LYS A 39 -2.074 -7.839 8.031 1.00 2.21 N ATOM 0 H LYS A 39 -0.955 -6.260 2.576 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.347 -6.162 3.996 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -1.156 -4.088 3.596 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.433 -3.932 4.785 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.289 -6.082 4.680 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -0.453 -4.811 5.874 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -2.718 -5.770 6.481 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -2.387 -7.107 5.397 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -0.420 -7.749 6.714 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -0.606 -6.342 7.742 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -1.525 -8.312 8.777 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -2.760 -7.189 8.465 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -2.580 -8.553 7.469 1.00 2.21 H new ATOM 147 N ALA A 40 -4.989 -4.752 2.858 1.00 0.25 N ATOM 148 CA ALA A 40 -6.008 -3.992 2.158 1.00 0.28 C ATOM 149 C ALA A 40 -6.559 -2.881 3.037 1.00 0.26 C ATOM 150 O ALA A 40 -6.881 -3.099 4.208 1.00 0.48 O ATOM 151 CB ALA A 40 -7.130 -4.912 1.707 1.00 0.49 C ATOM 0 H ALA A 40 -5.352 -5.390 3.567 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.550 -3.535 1.281 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.889 -4.331 1.183 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.729 -5.673 1.037 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.578 -5.393 2.577 1.00 0.49 H new ATOM 157 N PHE A 41 -6.659 -1.691 2.474 1.00 0.28 N ATOM 158 CA PHE A 41 -7.226 -0.557 3.181 1.00 0.34 C ATOM 159 C PHE A 41 -8.474 -0.064 2.465 1.00 0.42 C ATOM 160 O PHE A 41 -8.668 -0.335 1.275 1.00 0.52 O ATOM 161 CB PHE A 41 -6.200 0.575 3.295 1.00 0.40 C ATOM 162 CG PHE A 41 -5.063 0.267 4.230 1.00 0.36 C ATOM 163 CD1 PHE A 41 -5.200 0.473 5.594 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.860 -0.226 3.749 1.00 0.32 C ATOM 165 CE1 PHE A 41 -4.162 0.190 6.460 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.817 -0.508 4.611 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.968 -0.299 5.967 1.00 0.48 C ATOM 0 H PHE A 41 -6.353 -1.484 1.523 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.499 -0.878 4.186 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.797 0.790 2.305 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.705 1.479 3.636 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -6.130 0.860 5.984 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.736 -0.392 2.689 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.284 0.351 7.521 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.885 -0.892 4.224 1.00 0.36 H new ATOM 0 HZ PHE A 41 -2.154 -0.518 6.642 1.00 0.48 H new ATOM 177 N THR A 42 -9.322 0.643 3.200 1.00 0.50 N ATOM 178 CA THR A 42 -10.551 1.185 2.649 1.00 0.60 C ATOM 179 C THR A 42 -10.260 2.423 1.814 1.00 0.49 C ATOM 180 O THR A 42 -10.981 2.733 0.863 1.00 0.57 O ATOM 181 CB THR A 42 -11.551 1.534 3.766 1.00 0.79 C ATOM 182 OG1 THR A 42 -10.895 2.300 4.787 1.00 1.26 O ATOM 183 CG2 THR A 42 -12.146 0.272 4.372 1.00 1.72 C ATOM 0 H THR A 42 -9.177 0.854 4.187 1.00 0.50 H new ATOM 0 HA THR A 42 -10.996 0.421 2.012 1.00 0.60 H new ATOM 0 HB THR A 42 -12.359 2.124 3.332 1.00 0.79 H new ATOM 0 HG1 THR A 42 -11.537 2.520 5.494 1.00 1.26 H new ATOM 0 HG21 THR A 42 -12.850 0.543 5.159 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.667 -0.293 3.598 1.00 1.72 H new ATOM 0 HG23 THR A 42 -11.349 -0.340 4.793 1.00 1.72 H new ATOM 191 N GLN A 43 -9.199 3.130 2.179 1.00 0.40 N ATOM 192 CA GLN A 43 -8.756 4.275 1.412 1.00 0.35 C ATOM 193 C GLN A 43 -7.467 3.927 0.678 1.00 0.27 C ATOM 194 O GLN A 43 -6.421 3.697 1.295 1.00 0.22 O ATOM 195 CB GLN A 43 -8.535 5.470 2.345 1.00 0.42 C ATOM 196 CG GLN A 43 -8.315 6.791 1.624 1.00 1.19 C ATOM 197 CD GLN A 43 -9.486 7.182 0.746 1.00 1.72 C ATOM 198 OE1 GLN A 43 -10.446 7.792 1.213 1.00 2.23 O ATOM 199 NE2 GLN A 43 -9.400 6.864 -0.536 1.00 2.49 N ATOM 0 H GLN A 43 -8.632 2.927 3.002 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.518 4.542 0.680 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -9.398 5.567 3.003 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.672 5.267 2.979 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -8.140 7.576 2.359 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -7.416 6.721 1.012 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -8.585 6.357 -0.882 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -10.148 7.126 -1.178 1.00 2.49 H new ATOM 208 N ALA A 44 -7.546 3.932 -0.646 1.00 0.33 N ATOM 209 CA ALA A 44 -6.413 3.572 -1.492 1.00 0.33 C ATOM 210 C ALA A 44 -5.268 4.543 -1.324 1.00 0.22 C ATOM 211 O ALA A 44 -4.117 4.173 -1.486 1.00 0.21 O ATOM 212 CB ALA A 44 -6.843 3.505 -2.949 1.00 0.50 C ATOM 0 H ALA A 44 -8.389 4.183 -1.162 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.062 2.588 -1.181 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -5.988 3.235 -3.569 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -7.625 2.754 -3.063 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.225 4.477 -3.261 1.00 0.50 H new ATOM 218 N SER A 45 -5.580 5.768 -0.960 1.00 0.25 N ATOM 219 CA SER A 45 -4.576 6.801 -0.917 1.00 0.26 C ATOM 220 C SER A 45 -3.647 6.625 0.276 1.00 0.22 C ATOM 221 O SER A 45 -2.438 6.838 0.158 1.00 0.28 O ATOM 222 CB SER A 45 -5.252 8.170 -0.886 1.00 0.43 C ATOM 223 OG SER A 45 -6.445 8.148 -1.654 1.00 1.29 O ATOM 0 H SER A 45 -6.517 6.069 -0.691 1.00 0.25 H new ATOM 0 HA SER A 45 -3.962 6.727 -1.815 1.00 0.26 H new ATOM 0 HB2 SER A 45 -5.479 8.448 0.143 1.00 0.43 H new ATOM 0 HB3 SER A 45 -4.573 8.927 -1.278 1.00 0.43 H new ATOM 0 HG SER A 45 -6.869 9.031 -1.624 1.00 1.29 H new ATOM 229 N SER A 46 -4.203 6.226 1.412 1.00 0.23 N ATOM 230 CA SER A 46 -3.384 5.912 2.566 1.00 0.29 C ATOM 231 C SER A 46 -2.489 4.732 2.218 1.00 0.24 C ATOM 232 O SER A 46 -1.310 4.678 2.582 1.00 0.33 O ATOM 233 CB SER A 46 -4.276 5.586 3.764 1.00 0.37 C ATOM 234 OG SER A 46 -5.272 6.582 3.933 1.00 1.13 O ATOM 0 H SER A 46 -5.207 6.114 1.555 1.00 0.23 H new ATOM 0 HA SER A 46 -2.763 6.767 2.833 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.747 4.614 3.619 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.669 5.514 4.667 1.00 0.37 H new ATOM 0 HG SER A 46 -5.834 6.355 4.703 1.00 1.13 H new ATOM 240 N LEU A 47 -3.063 3.816 1.447 1.00 0.16 N ATOM 241 CA LEU A 47 -2.356 2.639 0.986 1.00 0.23 C ATOM 242 C LEU A 47 -1.165 3.002 0.118 1.00 0.21 C ATOM 243 O LEU A 47 -0.131 2.357 0.186 1.00 0.20 O ATOM 244 CB LEU A 47 -3.276 1.753 0.166 1.00 0.30 C ATOM 245 CG LEU A 47 -2.589 0.484 -0.352 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.041 -0.326 0.807 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.528 -0.371 -1.168 1.00 0.94 C ATOM 0 H LEU A 47 -4.030 3.873 1.127 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.009 2.114 1.876 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.135 1.471 0.774 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.659 2.323 -0.681 1.00 0.30 H new ATOM 0 HG LEU A 47 -1.771 0.799 -1.000 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -1.556 -1.224 0.426 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -1.315 0.272 1.358 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -2.857 -0.609 1.471 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.001 -1.260 -1.516 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -4.376 -0.669 -0.552 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -3.885 0.198 -2.026 1.00 0.94 H new ATOM 259 N ILE A 48 -1.329 4.012 -0.721 1.00 0.24 N ATOM 260 CA ILE A 48 -0.280 4.405 -1.653 1.00 0.26 C ATOM 261 C ILE A 48 1.022 4.700 -0.918 1.00 0.24 C ATOM 262 O ILE A 48 2.095 4.258 -1.334 1.00 0.24 O ATOM 263 CB ILE A 48 -0.697 5.635 -2.479 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.078 5.396 -3.102 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.339 5.924 -3.559 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.108 4.282 -4.129 1.00 0.89 C ATOM 0 H ILE A 48 -2.177 4.575 -0.777 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.122 3.567 -2.332 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.754 6.504 -1.823 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.788 5.163 -2.308 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.417 6.319 -3.572 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.030 6.796 -4.135 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.305 6.120 -3.094 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.423 5.063 -4.222 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.119 4.176 -4.522 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.425 4.520 -4.944 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.801 3.347 -3.660 1.00 0.89 H new ATOM 278 N ALA A 49 0.927 5.423 0.191 1.00 0.26 N ATOM 279 CA ALA A 49 2.104 5.703 0.997 1.00 0.29 C ATOM 280 C ALA A 49 2.661 4.398 1.559 1.00 0.23 C ATOM 281 O ALA A 49 3.867 4.149 1.536 1.00 0.24 O ATOM 282 CB ALA A 49 1.767 6.675 2.119 1.00 0.36 C ATOM 0 H ALA A 49 0.058 5.821 0.548 1.00 0.26 H new ATOM 0 HA ALA A 49 2.863 6.169 0.369 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.661 6.872 2.711 1.00 0.36 H new ATOM 0 HB2 ALA A 49 1.401 7.609 1.693 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.998 6.241 2.758 1.00 0.36 H new ATOM 288 N HIS A 50 1.746 3.561 2.027 1.00 0.20 N ATOM 289 CA HIS A 50 2.063 2.248 2.573 1.00 0.17 C ATOM 290 C HIS A 50 2.753 1.354 1.530 1.00 0.13 C ATOM 291 O HIS A 50 3.763 0.710 1.820 1.00 0.15 O ATOM 292 CB HIS A 50 0.753 1.612 3.071 1.00 0.19 C ATOM 293 CG HIS A 50 0.837 0.167 3.464 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.834 -0.279 4.765 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.877 -0.944 2.686 1.00 0.25 C ATOM 296 CE1 HIS A 50 0.871 -1.616 4.743 1.00 0.37 C ATOM 297 NE2 HIS A 50 0.901 -2.074 3.497 1.00 0.32 N ATOM 0 H HIS A 50 0.749 3.777 2.039 1.00 0.20 H new ATOM 0 HA HIS A 50 2.765 2.354 3.400 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.398 2.182 3.929 1.00 0.19 H new ATOM 0 HB3 HIS A 50 0.002 1.713 2.288 1.00 0.19 H new ATOM 0 HD2 HIS A 50 0.888 -0.950 1.606 1.00 0.25 H new ATOM 0 HE1 HIS A 50 0.876 -2.241 5.624 1.00 0.37 H new ATOM 0 HE2 HIS A 50 0.935 -3.049 3.198 1.00 0.32 H new ATOM 305 N VAL A 51 2.214 1.320 0.316 1.00 0.13 N ATOM 306 CA VAL A 51 2.723 0.432 -0.722 1.00 0.14 C ATOM 307 C VAL A 51 4.104 0.885 -1.204 1.00 0.15 C ATOM 308 O VAL A 51 4.922 0.068 -1.640 1.00 0.17 O ATOM 309 CB VAL A 51 1.741 0.313 -1.917 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.853 1.497 -2.862 1.00 0.20 C ATOM 311 CG2 VAL A 51 1.955 -1.004 -2.653 1.00 0.20 C ATOM 0 H VAL A 51 1.424 1.897 0.027 1.00 0.13 H new ATOM 0 HA VAL A 51 2.819 -0.558 -0.276 1.00 0.14 H new ATOM 0 HB VAL A 51 0.727 0.323 -1.516 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.148 1.374 -3.685 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.624 2.416 -2.323 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.867 1.552 -3.258 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.258 -1.071 -3.488 1.00 0.20 H new ATOM 0 HG22 VAL A 51 2.977 -1.049 -3.029 1.00 0.20 H new ATOM 0 HG23 VAL A 51 1.783 -1.835 -1.969 1.00 0.20 H new ATOM 321 N ARG A 52 4.363 2.188 -1.100 1.00 0.16 N ATOM 322 CA ARG A 52 5.628 2.768 -1.546 1.00 0.20 C ATOM 323 C ARG A 52 6.790 2.238 -0.702 1.00 0.18 C ATOM 324 O ARG A 52 7.945 2.239 -1.134 1.00 0.24 O ATOM 325 CB ARG A 52 5.562 4.294 -1.464 1.00 0.29 C ATOM 326 CG ARG A 52 6.634 5.009 -2.271 1.00 0.63 C ATOM 327 CD ARG A 52 6.516 6.512 -2.108 1.00 1.32 C ATOM 328 NE ARG A 52 7.391 7.248 -3.018 1.00 2.19 N ATOM 329 CZ ARG A 52 7.499 8.575 -3.027 1.00 3.12 C ATOM 330 NH1 ARG A 52 6.812 9.311 -2.160 1.00 3.46 N ATOM 331 NH2 ARG A 52 8.293 9.178 -3.900 1.00 4.10 N ATOM 0 H ARG A 52 3.709 2.865 -0.708 1.00 0.16 H new ATOM 0 HA ARG A 52 5.799 2.478 -2.583 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.582 4.623 -1.810 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.648 4.595 -0.420 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.621 4.680 -1.946 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.540 4.744 -3.324 1.00 0.63 H new ATOM 0 HD2 ARG A 52 5.483 6.812 -2.282 1.00 1.32 H new ATOM 0 HD3 ARG A 52 6.758 6.782 -1.080 1.00 1.32 H new ATOM 0 HE ARG A 52 7.951 6.715 -3.684 1.00 2.19 H new ATOM 0 HH11 ARG A 52 6.197 8.860 -1.482 1.00 3.46 H new ATOM 0 HH12 ARG A 52 6.899 10.327 -2.172 1.00 3.46 H new ATOM 0 HH21 ARG A 52 8.826 8.625 -4.571 1.00 4.10 H new ATOM 0 HH22 ARG A 52 8.371 10.195 -3.901 1.00 4.10 H new ATOM 345 N GLN A 53 6.462 1.752 0.488 1.00 0.18 N ATOM 346 CA GLN A 53 7.445 1.210 1.408 1.00 0.24 C ATOM 347 C GLN A 53 8.098 -0.038 0.830 1.00 0.29 C ATOM 348 O GLN A 53 9.299 -0.259 0.978 1.00 0.40 O ATOM 349 CB GLN A 53 6.771 0.867 2.726 1.00 0.33 C ATOM 350 CG GLN A 53 6.206 2.070 3.452 1.00 0.81 C ATOM 351 CD GLN A 53 7.282 2.999 3.976 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.700 3.937 3.298 1.00 1.70 O ATOM 353 NE2 GLN A 53 7.738 2.742 5.192 1.00 1.91 N ATOM 0 H GLN A 53 5.505 1.724 0.840 1.00 0.18 H new ATOM 0 HA GLN A 53 8.218 1.961 1.571 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.966 0.156 2.538 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.492 0.368 3.374 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.553 2.623 2.776 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.589 1.730 4.284 1.00 0.81 H new ATOM 0 HE21 GLN A 53 7.364 1.954 5.721 1.00 1.91 H new ATOM 0 HE22 GLN A 53 8.463 3.332 5.600 1.00 1.91 H new ATOM 362 N HIS A 54 7.292 -0.846 0.155 1.00 0.29 N ATOM 363 CA HIS A 54 7.764 -2.115 -0.380 1.00 0.40 C ATOM 364 C HIS A 54 8.460 -1.916 -1.717 1.00 0.49 C ATOM 365 O HIS A 54 9.293 -2.731 -2.121 1.00 0.63 O ATOM 366 CB HIS A 54 6.608 -3.090 -0.587 1.00 0.42 C ATOM 367 CG HIS A 54 5.759 -3.359 0.617 1.00 0.39 C ATOM 368 ND1 HIS A 54 5.856 -4.497 1.387 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.716 -2.655 1.121 1.00 0.36 C ATOM 370 CE1 HIS A 54 4.877 -4.456 2.305 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.160 -3.359 2.181 1.00 0.37 N ATOM 0 H HIS A 54 6.310 -0.646 -0.035 1.00 0.29 H new ATOM 0 HA HIS A 54 8.465 -2.524 0.348 1.00 0.40 H new ATOM 0 HB2 HIS A 54 5.968 -2.703 -1.380 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.015 -4.037 -0.940 1.00 0.42 H new ATOM 0 HD2 HIS A 54 4.372 -1.698 0.756 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.701 -5.221 3.047 1.00 0.41 H new ATOM 0 HE2 HIS A 54 3.359 -3.082 2.748 1.00 0.37 H new