USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=6 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 34 CYS SG : rot -90:sc= -3.29! USER MOD Set 1.2: A 37 CYS SG : rot -63:sc= -3.16! USER MOD Set 1.3: A 50 HIS : no HD1:sc= -2.76 K(o=-12,f=-9.6) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -2.31! K(o=-12!,f=-9.6) USER MOD Single : A 33 GLN : amide:sc= -0.102 K(o=-0.1,f=1) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -167:sc= -0.0134 (180deg=-0.195) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0325 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -10:sc= -1.04! USER MOD Single : A 53 GLN : amide:sc= -0.0274 X(o=-0.027,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 33 -5.636 -2.905 -2.121 1.00 0.59 N ATOM 49 CA GLN A 33 -4.724 -3.786 -1.412 1.00 0.41 C ATOM 50 C GLN A 33 -3.287 -3.490 -1.798 1.00 0.31 C ATOM 51 O GLN A 33 -2.984 -3.228 -2.965 1.00 0.38 O ATOM 52 CB GLN A 33 -5.023 -5.264 -1.710 1.00 0.55 C ATOM 53 CG GLN A 33 -6.153 -5.861 -0.884 1.00 0.81 C ATOM 54 CD GLN A 33 -7.527 -5.712 -1.523 1.00 1.41 C ATOM 55 OE1 GLN A 33 -7.785 -4.776 -2.276 1.00 2.06 O ATOM 56 NE2 GLN A 33 -8.421 -6.639 -1.218 1.00 2.12 N ATOM 0 HA GLN A 33 -4.866 -3.604 -0.347 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -5.270 -5.365 -2.767 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -4.118 -5.846 -1.538 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.951 -6.920 -0.721 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.165 -5.384 0.096 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -8.170 -7.402 -0.589 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -9.361 -6.591 -1.612 1.00 2.12 H new ATOM 65 N CYS A 34 -2.412 -3.514 -0.808 1.00 0.22 N ATOM 66 CA CYS A 34 -0.983 -3.455 -1.039 1.00 0.19 C ATOM 67 C CYS A 34 -0.573 -4.736 -1.738 1.00 0.20 C ATOM 68 O CYS A 34 -0.309 -5.735 -1.079 1.00 0.21 O ATOM 69 CB CYS A 34 -0.245 -3.346 0.295 1.00 0.18 C ATOM 70 SG CYS A 34 1.528 -3.026 0.186 1.00 0.30 S ATOM 0 H CYS A 34 -2.673 -3.575 0.176 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.734 -2.586 -1.648 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.704 -2.548 0.879 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.395 -4.273 0.849 1.00 0.18 H new ATOM 0 HG CYS A 34 2.171 -4.155 0.140 1.00 0.30 H new ATOM 75 N VAL A 35 -0.529 -4.708 -3.062 1.00 0.28 N ATOM 76 CA VAL A 35 -0.303 -5.918 -3.847 1.00 0.33 C ATOM 77 C VAL A 35 1.051 -6.562 -3.520 1.00 0.28 C ATOM 78 O VAL A 35 1.316 -7.705 -3.891 1.00 0.37 O ATOM 79 CB VAL A 35 -0.421 -5.634 -5.366 1.00 0.48 C ATOM 80 CG1 VAL A 35 0.726 -4.767 -5.861 1.00 1.36 C ATOM 81 CG2 VAL A 35 -0.501 -6.930 -6.157 1.00 1.55 C ATOM 0 H VAL A 35 -0.647 -3.861 -3.618 1.00 0.28 H new ATOM 0 HA VAL A 35 -1.083 -6.628 -3.572 1.00 0.33 H new ATOM 0 HB VAL A 35 -1.346 -5.080 -5.526 1.00 0.48 H new ATOM 0 HG11 VAL A 35 0.611 -4.588 -6.930 1.00 1.36 H new ATOM 0 HG12 VAL A 35 0.718 -3.815 -5.330 1.00 1.36 H new ATOM 0 HG13 VAL A 35 1.672 -5.276 -5.678 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -0.583 -6.703 -7.220 1.00 1.55 H new ATOM 0 HG22 VAL A 35 0.398 -7.520 -5.980 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -1.376 -7.497 -5.838 1.00 1.55 H new ATOM 91 N MET A 36 1.896 -5.831 -2.805 1.00 0.24 N ATOM 92 CA MET A 36 3.175 -6.359 -2.363 1.00 0.27 C ATOM 93 C MET A 36 3.015 -7.289 -1.159 1.00 0.24 C ATOM 94 O MET A 36 3.619 -8.360 -1.127 1.00 0.34 O ATOM 95 CB MET A 36 4.147 -5.228 -2.021 1.00 0.34 C ATOM 96 CG MET A 36 4.742 -4.533 -3.236 1.00 0.86 C ATOM 97 SD MET A 36 3.520 -3.612 -4.188 1.00 1.19 S ATOM 98 CE MET A 36 4.530 -3.014 -5.542 1.00 2.01 C ATOM 0 H MET A 36 1.716 -4.869 -2.519 1.00 0.24 H new ATOM 0 HA MET A 36 3.585 -6.939 -3.190 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.628 -4.489 -1.411 1.00 0.34 H new ATOM 0 HB3 MET A 36 4.957 -5.631 -1.413 1.00 0.34 H new ATOM 0 HG2 MET A 36 5.529 -3.853 -2.910 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.211 -5.277 -3.880 1.00 0.86 H new ATOM 0 HE1 MET A 36 3.915 -2.423 -6.221 1.00 2.01 H new ATOM 0 HE2 MET A 36 5.335 -2.393 -5.149 1.00 2.01 H new ATOM 0 HE3 MET A 36 4.955 -3.861 -6.081 1.00 2.01 H new ATOM 108 N CYS A 37 2.206 -6.903 -0.165 1.00 0.16 N ATOM 109 CA CYS A 37 2.119 -7.713 1.050 1.00 0.17 C ATOM 110 C CYS A 37 0.694 -8.218 1.319 1.00 0.18 C ATOM 111 O CYS A 37 0.463 -8.980 2.258 1.00 0.36 O ATOM 112 CB CYS A 37 2.666 -6.934 2.252 1.00 0.21 C ATOM 113 SG CYS A 37 1.619 -5.578 2.825 1.00 0.23 S ATOM 0 H CYS A 37 1.623 -6.066 -0.176 1.00 0.16 H new ATOM 0 HA CYS A 37 2.737 -8.598 0.895 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.818 -7.629 3.078 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.645 -6.532 1.990 1.00 0.21 H new ATOM 0 HG CYS A 37 1.515 -4.684 1.887 1.00 0.23 H new ATOM 118 N GLY A 38 -0.258 -7.787 0.501 1.00 0.14 N ATOM 119 CA GLY A 38 -1.621 -8.287 0.600 1.00 0.22 C ATOM 120 C GLY A 38 -2.450 -7.596 1.669 1.00 0.27 C ATOM 121 O GLY A 38 -3.559 -8.035 1.972 1.00 0.42 O ATOM 0 H GLY A 38 -0.112 -7.096 -0.235 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.114 -8.165 -0.364 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.592 -9.356 0.810 1.00 0.22 H new ATOM 125 N LYS A 39 -1.924 -6.526 2.249 1.00 0.25 N ATOM 126 CA LYS A 39 -2.664 -5.784 3.266 1.00 0.33 C ATOM 127 C LYS A 39 -3.618 -4.791 2.615 1.00 0.21 C ATOM 128 O LYS A 39 -3.227 -4.026 1.731 1.00 0.25 O ATOM 129 CB LYS A 39 -1.713 -5.059 4.224 1.00 0.53 C ATOM 130 CG LYS A 39 -1.239 -5.910 5.394 1.00 1.04 C ATOM 131 CD LYS A 39 -0.478 -7.139 4.932 1.00 1.29 C ATOM 132 CE LYS A 39 0.001 -7.967 6.107 1.00 1.88 C ATOM 133 NZ LYS A 39 0.977 -7.228 6.950 1.00 2.21 N ATOM 0 H LYS A 39 -0.998 -6.154 2.038 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.246 -6.501 3.845 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.844 -4.715 3.664 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.213 -4.172 4.613 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.600 -5.311 6.043 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.098 -6.218 5.990 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.119 -7.747 4.294 1.00 1.29 H new ATOM 0 HD3 LYS A 39 0.376 -6.834 4.328 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -0.854 -8.261 6.716 1.00 1.88 H new ATOM 0 HE3 LYS A 39 0.461 -8.884 5.740 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 1.442 -7.890 7.604 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 1.693 -6.781 6.342 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 0.480 -6.495 7.495 1.00 2.21 H new ATOM 147 N ALA A 40 -4.866 -4.810 3.057 1.00 0.25 N ATOM 148 CA ALA A 40 -5.899 -3.960 2.483 1.00 0.28 C ATOM 149 C ALA A 40 -6.167 -2.747 3.363 1.00 0.26 C ATOM 150 O ALA A 40 -6.017 -2.810 4.586 1.00 0.48 O ATOM 151 CB ALA A 40 -7.183 -4.755 2.288 1.00 0.49 C ATOM 0 H ALA A 40 -5.190 -5.409 3.817 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.544 -3.606 1.515 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.949 -4.109 1.858 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.994 -5.592 1.615 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.526 -5.134 3.251 1.00 0.49 H new ATOM 157 N PHE A 41 -6.559 -1.649 2.736 1.00 0.28 N ATOM 158 CA PHE A 41 -6.948 -0.445 3.460 1.00 0.34 C ATOM 159 C PHE A 41 -8.260 0.092 2.914 1.00 0.42 C ATOM 160 O PHE A 41 -8.688 -0.283 1.821 1.00 0.52 O ATOM 161 CB PHE A 41 -5.867 0.635 3.360 1.00 0.40 C ATOM 162 CG PHE A 41 -4.667 0.362 4.217 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.768 0.368 5.595 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.433 0.112 3.639 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.661 0.126 6.382 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.323 -0.132 4.423 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.455 -0.160 5.811 1.00 0.48 C ATOM 0 H PHE A 41 -6.617 -1.565 1.721 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.072 -0.710 4.510 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.549 0.724 2.321 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.297 1.595 3.646 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.723 0.564 6.060 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.338 0.108 2.563 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -3.749 0.163 7.458 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.360 -0.300 3.965 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.606 -0.407 6.431 1.00 0.48 H new ATOM 177 N THR A 42 -8.893 0.967 3.680 1.00 0.50 N ATOM 178 CA THR A 42 -10.165 1.555 3.290 1.00 0.60 C ATOM 179 C THR A 42 -9.963 2.885 2.569 1.00 0.49 C ATOM 180 O THR A 42 -10.926 3.569 2.220 1.00 0.57 O ATOM 181 CB THR A 42 -11.056 1.762 4.523 1.00 0.79 C ATOM 182 OG1 THR A 42 -10.263 2.249 5.615 1.00 1.26 O ATOM 183 CG2 THR A 42 -11.736 0.465 4.924 1.00 1.72 C ATOM 0 H THR A 42 -8.543 1.288 4.583 1.00 0.50 H new ATOM 0 HA THR A 42 -10.654 0.864 2.603 1.00 0.60 H new ATOM 0 HB THR A 42 -11.826 2.492 4.273 1.00 0.79 H new ATOM 0 HG1 THR A 42 -10.834 2.382 6.400 1.00 1.26 H new ATOM 0 HG21 THR A 42 -12.361 0.638 5.800 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.355 0.109 4.100 1.00 1.72 H new ATOM 0 HG23 THR A 42 -10.980 -0.284 5.160 1.00 1.72 H new ATOM 191 N GLN A 43 -8.704 3.245 2.354 1.00 0.40 N ATOM 192 CA GLN A 43 -8.360 4.466 1.639 1.00 0.35 C ATOM 193 C GLN A 43 -7.246 4.184 0.640 1.00 0.27 C ATOM 194 O GLN A 43 -6.164 3.717 1.006 1.00 0.22 O ATOM 195 CB GLN A 43 -7.917 5.561 2.614 1.00 0.42 C ATOM 196 CG GLN A 43 -9.008 6.022 3.566 1.00 1.19 C ATOM 197 CD GLN A 43 -8.554 7.167 4.446 1.00 1.72 C ATOM 198 OE1 GLN A 43 -8.033 6.959 5.539 1.00 2.23 O ATOM 199 NE2 GLN A 43 -8.750 8.385 3.973 1.00 2.49 N ATOM 0 H GLN A 43 -7.899 2.703 2.668 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.245 4.814 1.107 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.072 5.194 3.197 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.561 6.419 2.043 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -9.881 6.332 2.992 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.318 5.186 4.192 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -9.186 8.513 3.060 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -8.465 9.197 4.521 1.00 2.49 H new ATOM 208 N ALA A 44 -7.534 4.467 -0.628 1.00 0.33 N ATOM 209 CA ALA A 44 -6.598 4.222 -1.718 1.00 0.33 C ATOM 210 C ALA A 44 -5.275 4.929 -1.499 1.00 0.22 C ATOM 211 O ALA A 44 -4.223 4.374 -1.783 1.00 0.21 O ATOM 212 CB ALA A 44 -7.209 4.652 -3.043 1.00 0.50 C ATOM 0 H ALA A 44 -8.421 4.872 -0.927 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.398 3.151 -1.743 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.500 4.464 -3.849 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.122 4.085 -3.224 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.444 5.716 -3.007 1.00 0.50 H new ATOM 218 N SER A 45 -5.319 6.138 -0.971 1.00 0.25 N ATOM 219 CA SER A 45 -4.113 6.933 -0.861 1.00 0.26 C ATOM 220 C SER A 45 -3.245 6.505 0.316 1.00 0.22 C ATOM 221 O SER A 45 -2.017 6.547 0.222 1.00 0.28 O ATOM 222 CB SER A 45 -4.462 8.414 -0.764 1.00 0.43 C ATOM 223 OG SER A 45 -5.359 8.785 -1.796 1.00 1.29 O ATOM 0 H SER A 45 -6.164 6.585 -0.616 1.00 0.25 H new ATOM 0 HA SER A 45 -3.528 6.764 -1.765 1.00 0.26 H new ATOM 0 HB2 SER A 45 -4.910 8.624 0.207 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.553 9.012 -0.832 1.00 0.43 H new ATOM 0 HG SER A 45 -5.573 9.738 -1.717 1.00 1.29 H new ATOM 229 N SER A 46 -3.854 6.079 1.417 1.00 0.23 N ATOM 230 CA SER A 46 -3.072 5.563 2.529 1.00 0.29 C ATOM 231 C SER A 46 -2.401 4.270 2.090 1.00 0.24 C ATOM 232 O SER A 46 -1.276 3.963 2.486 1.00 0.33 O ATOM 233 CB SER A 46 -3.946 5.340 3.767 1.00 0.37 C ATOM 234 OG SER A 46 -5.061 4.523 3.470 1.00 1.13 O ATOM 0 H SER A 46 -4.864 6.080 1.561 1.00 0.23 H new ATOM 0 HA SER A 46 -2.312 6.293 2.808 1.00 0.29 H new ATOM 0 HB2 SER A 46 -3.352 4.876 4.555 1.00 0.37 H new ATOM 0 HB3 SER A 46 -4.289 6.301 4.150 1.00 0.37 H new ATOM 0 HG SER A 46 -5.126 4.398 2.500 1.00 1.13 H new ATOM 240 N LEU A 47 -3.106 3.545 1.230 1.00 0.16 N ATOM 241 CA LEU A 47 -2.582 2.352 0.585 1.00 0.23 C ATOM 242 C LEU A 47 -1.329 2.705 -0.204 1.00 0.21 C ATOM 243 O LEU A 47 -0.275 2.110 -0.013 1.00 0.20 O ATOM 244 CB LEU A 47 -3.653 1.787 -0.356 1.00 0.30 C ATOM 245 CG LEU A 47 -3.488 0.324 -0.807 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.208 0.096 -1.599 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.538 -0.603 0.393 1.00 0.94 C ATOM 0 H LEU A 47 -4.063 3.772 0.960 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.325 1.605 1.336 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.621 1.882 0.137 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.686 2.414 -1.247 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.319 0.099 -1.476 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.143 -0.952 -1.891 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.216 0.722 -2.491 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.347 0.355 -0.982 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.420 -1.635 0.061 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.733 -0.349 1.082 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.497 -0.492 0.899 1.00 0.94 H new ATOM 259 N ILE A 48 -1.471 3.676 -1.100 1.00 0.24 N ATOM 260 CA ILE A 48 -0.365 4.158 -1.924 1.00 0.26 C ATOM 261 C ILE A 48 0.827 4.570 -1.065 1.00 0.24 C ATOM 262 O ILE A 48 1.976 4.249 -1.378 1.00 0.24 O ATOM 263 CB ILE A 48 -0.808 5.358 -2.786 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.034 4.969 -3.613 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.326 5.811 -3.697 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.797 6.141 -4.186 1.00 0.89 C ATOM 0 H ILE A 48 -2.356 4.152 -1.276 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.064 3.336 -2.574 1.00 0.26 H new ATOM 0 HB ILE A 48 -1.068 6.189 -2.130 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -1.715 4.323 -4.431 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.708 4.383 -2.988 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.006 6.658 -4.297 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.182 6.108 -3.092 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.614 4.991 -4.355 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.650 5.775 -4.758 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -3.150 6.777 -3.374 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -2.142 6.717 -4.840 1.00 0.89 H new ATOM 278 N ALA A 49 0.549 5.272 0.022 1.00 0.26 N ATOM 279 CA ALA A 49 1.598 5.682 0.938 1.00 0.29 C ATOM 280 C ALA A 49 2.276 4.457 1.547 1.00 0.23 C ATOM 281 O ALA A 49 3.504 4.359 1.590 1.00 0.24 O ATOM 282 CB ALA A 49 1.023 6.573 2.026 1.00 0.36 C ATOM 0 H ALA A 49 -0.390 5.568 0.290 1.00 0.26 H new ATOM 0 HA ALA A 49 2.347 6.250 0.386 1.00 0.29 H new ATOM 0 HB1 ALA A 49 1.818 6.875 2.707 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.578 7.459 1.573 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.260 6.026 2.579 1.00 0.36 H new ATOM 288 N HIS A 50 1.451 3.526 1.995 1.00 0.20 N ATOM 289 CA HIS A 50 1.907 2.271 2.578 1.00 0.17 C ATOM 290 C HIS A 50 2.703 1.435 1.569 1.00 0.13 C ATOM 291 O HIS A 50 3.710 0.818 1.913 1.00 0.15 O ATOM 292 CB HIS A 50 0.679 1.491 3.074 1.00 0.19 C ATOM 293 CG HIS A 50 0.932 0.054 3.426 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.970 -0.428 4.714 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.130 -1.017 2.618 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.184 -1.747 4.654 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.290 -2.159 3.395 1.00 0.32 N ATOM 0 H HIS A 50 0.436 3.619 1.965 1.00 0.20 H new ATOM 0 HA HIS A 50 2.577 2.487 3.410 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.277 1.998 3.951 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.091 1.529 2.303 1.00 0.19 H new ATOM 0 HD2 HIS A 50 1.159 -0.988 1.539 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.261 -2.393 5.516 1.00 0.37 H new ATOM 0 HE2 HIS A 50 1.454 -3.111 3.068 1.00 0.32 H new ATOM 305 N VAL A 51 2.240 1.404 0.331 1.00 0.13 N ATOM 306 CA VAL A 51 2.845 0.558 -0.684 1.00 0.14 C ATOM 307 C VAL A 51 4.215 1.102 -1.097 1.00 0.15 C ATOM 308 O VAL A 51 5.102 0.343 -1.495 1.00 0.17 O ATOM 309 CB VAL A 51 1.911 0.381 -1.910 1.00 0.18 C ATOM 310 CG1 VAL A 51 2.018 1.541 -2.882 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.184 -0.940 -2.603 1.00 0.20 C ATOM 0 H VAL A 51 1.446 1.955 0.004 1.00 0.13 H new ATOM 0 HA VAL A 51 2.993 -0.431 -0.250 1.00 0.14 H new ATOM 0 HB VAL A 51 0.886 0.372 -1.540 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.346 1.373 -3.724 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.742 2.466 -2.376 1.00 0.20 H new ATOM 0 HG13 VAL A 51 3.043 1.618 -3.245 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.519 -1.045 -3.460 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.220 -0.966 -2.942 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.010 -1.759 -1.906 1.00 0.20 H new ATOM 321 N ARG A 52 4.386 2.420 -0.966 1.00 0.16 N ATOM 322 CA ARG A 52 5.654 3.085 -1.281 1.00 0.20 C ATOM 323 C ARG A 52 6.788 2.539 -0.415 1.00 0.18 C ATOM 324 O ARG A 52 7.959 2.595 -0.789 1.00 0.24 O ATOM 325 CB ARG A 52 5.517 4.598 -1.070 1.00 0.29 C ATOM 326 CG ARG A 52 6.803 5.379 -1.300 1.00 0.63 C ATOM 327 CD ARG A 52 6.596 6.860 -1.041 1.00 1.32 C ATOM 328 NE ARG A 52 7.824 7.640 -1.196 1.00 2.19 N ATOM 329 CZ ARG A 52 7.979 8.873 -0.715 1.00 3.12 C ATOM 330 NH1 ARG A 52 7.007 9.444 -0.014 1.00 3.46 N ATOM 331 NH2 ARG A 52 9.108 9.539 -0.921 1.00 4.10 N ATOM 0 H ARG A 52 3.655 3.053 -0.641 1.00 0.16 H new ATOM 0 HA ARG A 52 5.895 2.886 -2.325 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.748 4.979 -1.742 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.170 4.782 -0.053 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.586 4.998 -0.644 1.00 0.63 H new ATOM 0 HG3 ARG A 52 7.145 5.230 -2.324 1.00 0.63 H new ATOM 0 HD2 ARG A 52 5.840 7.242 -1.727 1.00 1.32 H new ATOM 0 HD3 ARG A 52 6.209 6.997 -0.031 1.00 1.32 H new ATOM 0 HE ARG A 52 8.604 7.217 -1.700 1.00 2.19 H new ATOM 0 HH11 ARG A 52 6.138 8.939 0.158 1.00 3.46 H new ATOM 0 HH12 ARG A 52 7.129 10.388 0.353 1.00 3.46 H new ATOM 0 HH21 ARG A 52 9.865 9.108 -1.451 1.00 4.10 H new ATOM 0 HH22 ARG A 52 9.219 10.482 -0.549 1.00 4.10 H new ATOM 345 N GLN A 53 6.425 1.985 0.732 1.00 0.18 N ATOM 346 CA GLN A 53 7.389 1.471 1.686 1.00 0.24 C ATOM 347 C GLN A 53 8.063 0.219 1.150 1.00 0.29 C ATOM 348 O GLN A 53 9.171 -0.132 1.553 1.00 0.40 O ATOM 349 CB GLN A 53 6.686 1.157 2.992 1.00 0.33 C ATOM 350 CG GLN A 53 5.875 2.319 3.524 1.00 0.81 C ATOM 351 CD GLN A 53 6.707 3.560 3.767 1.00 1.20 C ATOM 352 OE1 GLN A 53 6.863 4.403 2.885 1.00 1.70 O ATOM 353 NE2 GLN A 53 7.239 3.686 4.967 1.00 1.91 N ATOM 0 H GLN A 53 5.454 1.880 1.025 1.00 0.18 H new ATOM 0 HA GLN A 53 8.155 2.228 1.853 1.00 0.24 H new ATOM 0 HB2 GLN A 53 6.029 0.299 2.847 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.428 0.868 3.737 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.080 2.554 2.816 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.394 2.023 4.456 1.00 0.81 H new ATOM 0 HE21 GLN A 53 7.086 2.964 5.671 1.00 1.91 H new ATOM 0 HE22 GLN A 53 7.804 4.505 5.191 1.00 1.91 H new ATOM 362 N HIS A 54 7.369 -0.462 0.257 1.00 0.29 N ATOM 363 CA HIS A 54 7.906 -1.655 -0.385 1.00 0.40 C ATOM 364 C HIS A 54 8.724 -1.277 -1.610 1.00 0.49 C ATOM 365 O HIS A 54 9.737 -1.908 -1.913 1.00 0.63 O ATOM 366 CB HIS A 54 6.784 -2.608 -0.805 1.00 0.42 C ATOM 367 CG HIS A 54 5.967 -3.157 0.326 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.048 -4.458 0.773 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.998 -2.570 1.070 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.139 -4.615 1.750 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.471 -3.498 1.963 1.00 0.37 N ATOM 0 H HIS A 54 6.427 -0.210 -0.044 1.00 0.29 H new ATOM 0 HA HIS A 54 8.545 -2.159 0.340 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.120 -2.084 -1.493 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.221 -3.441 -1.356 1.00 0.42 H new ATOM 0 HD2 HIS A 54 4.683 -1.541 0.983 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.977 -5.536 2.290 1.00 0.41 H new ATOM 0 HE2 HIS A 54 3.724 -3.346 2.641 1.00 0.37 H new