USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 329 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 27 CYS SG : rot 52:sc= 1.63 USER MOD Set 1.2: A 30 CYS SG : rot 133:sc= 1.16 USER MOD Set 1.3: A 51 CYS SG : rot 178:sc= -1.69! USER MOD Set 1.4: A 54 CYS SG : rot 81:sc= -0.788 USER MOD Set 2.1: A 10 CYS SG : rot 157:sc= 0.896 USER MOD Set 2.2: A 13 CYS SG : rot -55:sc= -0.362 USER MOD Set 2.3: A 22 ASN : amide:sc= -1.8 K(o=-4.7,f=-7.7!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -0.501 K(o=-4.7,f=-7.2) USER MOD Set 2.5: A 38 CYS SG : rot 135:sc= -2.9 USER MOD Set 3.1: A 20 ASN : amide:sc= -0.335 K(o=-0.33,f=-7.4!) USER MOD Set 3.2: A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= -0.0336 (180deg=-0.0336) USER MOD Single : A 18 SER OG : rot 180:sc= -1.35! USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.613 X(o=-0.61,f=-0.44) USER MOD Single : A 36 GLN : amide:sc= -1.35 K(o=-1.4,f=-2!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 53 HIS : no HD1:sc= -0.293 X(o=-0.29,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -4.903 8.687 0.706 1.00 1.36 N ATOM 107 CA ALA A 8 -5.557 7.664 1.517 1.00 1.52 C ATOM 108 C ALA A 8 -6.747 7.035 0.790 1.00 1.56 C ATOM 109 O ALA A 8 -7.854 6.965 1.328 1.00 1.92 O ATOM 110 CB ALA A 8 -5.994 8.263 2.849 1.00 1.86 C ATOM 0 HA ALA A 8 -4.837 6.867 1.700 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.481 7.496 3.451 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.121 8.642 3.381 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.692 9.081 2.669 1.00 1.86 H new ATOM 116 N VAL A 9 -6.506 6.563 -0.434 1.00 1.42 N ATOM 117 CA VAL A 9 -7.551 5.923 -1.235 1.00 1.48 C ATOM 118 C VAL A 9 -6.973 4.802 -2.093 1.00 1.38 C ATOM 119 O VAL A 9 -5.909 4.955 -2.695 1.00 1.50 O ATOM 120 CB VAL A 9 -8.285 6.928 -2.153 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.214 7.821 -1.343 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.295 7.763 -2.957 1.00 1.71 C ATOM 0 H VAL A 9 -5.596 6.612 -0.893 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.270 5.513 -0.526 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.890 6.357 -2.858 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.720 8.520 -2.010 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.955 7.207 -0.832 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.634 8.377 -0.607 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -7.840 8.461 -3.593 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.651 8.320 -2.276 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.685 7.107 -3.577 1.00 1.71 H new ATOM 132 N CYS A 10 -7.679 3.670 -2.145 1.00 1.22 N ATOM 133 CA CYS A 10 -7.234 2.525 -2.932 1.00 1.15 C ATOM 134 C CYS A 10 -7.215 2.859 -4.425 1.00 1.28 C ATOM 135 O CYS A 10 -7.928 3.752 -4.881 1.00 1.45 O ATOM 136 CB CYS A 10 -8.135 1.319 -2.657 1.00 1.07 C ATOM 137 SG CYS A 10 -7.772 -0.141 -3.685 1.00 1.15 S ATOM 0 H CYS A 10 -8.560 3.525 -1.651 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.215 2.276 -2.635 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.040 1.042 -1.607 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.173 1.612 -2.817 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.210 -1.211 -3.090 1.00 1.15 H new ATOM 142 N SER A 11 -6.381 2.143 -5.176 1.00 1.24 N ATOM 143 CA SER A 11 -6.247 2.364 -6.616 1.00 1.40 C ATOM 144 C SER A 11 -6.887 1.235 -7.431 1.00 1.40 C ATOM 145 O SER A 11 -7.296 1.451 -8.572 1.00 1.56 O ATOM 146 CB SER A 11 -4.769 2.502 -6.995 1.00 1.47 C ATOM 147 OG SER A 11 -4.081 3.350 -6.090 1.00 1.98 O ATOM 0 H SER A 11 -5.785 1.401 -4.810 1.00 1.24 H new ATOM 0 HA SER A 11 -6.775 3.288 -6.853 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.300 1.518 -7.002 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.687 2.902 -8.006 1.00 1.47 H new ATOM 0 HG SER A 11 -3.140 3.418 -6.356 1.00 1.98 H new ATOM 153 N ILE A 12 -6.972 0.031 -6.852 1.00 1.28 N ATOM 154 CA ILE A 12 -7.566 -1.107 -7.549 1.00 1.31 C ATOM 155 C ILE A 12 -9.079 -0.943 -7.665 1.00 1.40 C ATOM 156 O ILE A 12 -9.672 -1.270 -8.695 1.00 1.61 O ATOM 157 CB ILE A 12 -7.259 -2.440 -6.822 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.821 -2.889 -7.110 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.253 -3.523 -7.235 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.838 -2.514 -6.021 1.00 1.25 C ATOM 0 H ILE A 12 -6.639 -0.176 -5.910 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.124 -1.137 -8.545 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.361 -2.276 -5.749 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.807 -3.971 -7.243 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.493 -2.448 -8.051 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -8.019 -4.450 -6.712 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.264 -3.207 -6.977 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.187 -3.686 -8.311 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.842 -2.864 -6.294 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.822 -1.431 -5.902 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.141 -2.977 -5.082 1.00 1.25 H new ATOM 172 N CYS A 13 -9.697 -0.458 -6.591 1.00 1.32 N ATOM 173 CA CYS A 13 -11.142 -0.272 -6.547 1.00 1.45 C ATOM 174 C CYS A 13 -11.540 1.197 -6.338 1.00 1.60 C ATOM 175 O CYS A 13 -12.720 1.539 -6.436 1.00 1.99 O ATOM 176 CB CYS A 13 -11.719 -1.153 -5.439 1.00 1.73 C ATOM 177 SG CYS A 13 -11.479 -0.502 -3.754 1.00 1.95 S ATOM 0 H CYS A 13 -9.214 -0.186 -5.735 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.554 -0.565 -7.512 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.787 -1.284 -5.615 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.262 -2.140 -5.502 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.213 -0.289 -3.547 1.00 1.95 H new ATOM 182 N MET A 14 -10.559 2.065 -6.063 1.00 1.69 N ATOM 183 CA MET A 14 -10.817 3.494 -5.855 1.00 2.17 C ATOM 184 C MET A 14 -11.813 3.727 -4.714 1.00 2.06 C ATOM 185 O MET A 14 -12.882 4.305 -4.917 1.00 2.62 O ATOM 186 CB MET A 14 -11.327 4.139 -7.148 1.00 2.86 C ATOM 187 CG MET A 14 -10.215 4.612 -8.071 1.00 3.62 C ATOM 188 SD MET A 14 -9.726 3.359 -9.272 1.00 4.59 S ATOM 189 CE MET A 14 -8.190 4.051 -9.881 1.00 5.20 C ATOM 0 H MET A 14 -9.577 1.801 -5.979 1.00 1.69 H new ATOM 0 HA MET A 14 -9.874 3.963 -5.573 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.950 3.421 -7.681 1.00 2.86 H new ATOM 0 HB3 MET A 14 -11.963 4.987 -6.895 1.00 2.86 H new ATOM 0 HG2 MET A 14 -10.543 5.507 -8.599 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.348 4.894 -7.474 1.00 3.62 H new ATOM 0 HE1 MET A 14 -7.765 3.387 -10.634 1.00 5.20 H new ATOM 0 HE2 MET A 14 -8.382 5.028 -10.325 1.00 5.20 H new ATOM 0 HE3 MET A 14 -7.487 4.160 -9.055 1.00 5.20 H new ATOM 199 N ASP A 15 -11.444 3.279 -3.514 1.00 1.75 N ATOM 200 CA ASP A 15 -12.291 3.442 -2.334 1.00 1.84 C ATOM 201 C ASP A 15 -11.458 3.364 -1.056 1.00 1.75 C ATOM 202 O ASP A 15 -10.834 2.340 -0.771 1.00 2.34 O ATOM 203 CB ASP A 15 -13.393 2.376 -2.303 1.00 2.15 C ATOM 204 CG ASP A 15 -14.665 2.825 -3.000 1.00 2.58 C ATOM 205 OD1 ASP A 15 -15.171 3.918 -2.668 1.00 3.12 O ATOM 206 OD2 ASP A 15 -15.156 2.081 -3.875 1.00 2.91 O ATOM 0 H ASP A 15 -10.562 2.799 -3.334 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.757 4.426 -2.391 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.026 1.466 -2.778 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -13.621 2.125 -1.267 1.00 2.15 H new ATOM 211 N GLY A 16 -11.455 4.453 -0.287 1.00 1.75 N ATOM 212 CA GLY A 16 -10.700 4.490 0.955 1.00 1.76 C ATOM 213 C GLY A 16 -11.475 3.893 2.114 1.00 1.79 C ATOM 214 O GLY A 16 -11.826 4.599 3.060 1.00 2.31 O ATOM 0 H GLY A 16 -11.963 5.311 -0.503 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.765 3.945 0.826 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.438 5.522 1.188 1.00 1.76 H new ATOM 218 N GLU A 17 -11.746 2.588 2.037 1.00 1.63 N ATOM 219 CA GLU A 17 -12.494 1.893 3.084 1.00 1.86 C ATOM 220 C GLU A 17 -11.688 0.729 3.662 1.00 2.02 C ATOM 221 O GLU A 17 -11.623 -0.351 3.071 1.00 2.77 O ATOM 222 CB GLU A 17 -13.831 1.384 2.535 1.00 2.00 C ATOM 223 CG GLU A 17 -15.029 1.753 3.397 1.00 2.22 C ATOM 224 CD GLU A 17 -16.342 1.652 2.643 1.00 2.84 C ATOM 225 OE1 GLU A 17 -16.545 2.436 1.693 1.00 3.24 O ATOM 226 OE2 GLU A 17 -17.167 0.787 3.007 1.00 3.35 O ATOM 0 H GLU A 17 -11.458 1.993 1.260 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.685 2.605 3.886 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.979 1.787 1.533 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -13.784 0.299 2.439 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -15.062 1.097 4.267 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -14.905 2.770 3.769 1.00 2.22 H new ATOM 233 N SER A 18 -11.080 0.962 4.823 1.00 1.91 N ATOM 234 CA SER A 18 -10.277 -0.057 5.499 1.00 2.27 C ATOM 235 C SER A 18 -11.167 -1.011 6.298 1.00 2.49 C ATOM 236 O SER A 18 -11.848 -0.596 7.237 1.00 3.16 O ATOM 237 CB SER A 18 -9.256 0.603 6.433 1.00 2.71 C ATOM 238 OG SER A 18 -8.970 1.931 6.030 1.00 3.39 O ATOM 0 H SER A 18 -11.128 1.852 5.318 1.00 1.91 H new ATOM 0 HA SER A 18 -9.748 -0.630 4.737 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.642 0.606 7.453 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.337 0.018 6.441 1.00 2.71 H new ATOM 0 HG SER A 18 -8.318 2.326 6.645 1.00 3.39 H new ATOM 244 N GLN A 19 -11.157 -2.290 5.915 1.00 2.13 N ATOM 245 CA GLN A 19 -11.967 -3.307 6.593 1.00 2.49 C ATOM 246 C GLN A 19 -11.253 -4.660 6.622 1.00 2.28 C ATOM 247 O GLN A 19 -10.384 -4.927 5.795 1.00 2.07 O ATOM 248 CB GLN A 19 -13.321 -3.452 5.895 1.00 2.82 C ATOM 249 CG GLN A 19 -14.410 -2.573 6.488 1.00 3.40 C ATOM 250 CD GLN A 19 -15.742 -2.737 5.780 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.143 -1.887 4.984 1.00 4.50 O ATOM 252 NE2 GLN A 19 -16.436 -3.833 6.066 1.00 4.46 N ATOM 0 H GLN A 19 -10.598 -2.647 5.140 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.120 -2.981 7.622 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.204 -3.208 4.839 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.638 -4.494 5.948 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.532 -2.814 7.544 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.100 -1.530 6.433 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -16.066 -4.512 6.732 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -17.339 -3.996 5.620 1.00 4.46 H new ATOM 261 N ASN A 20 -11.629 -5.518 7.577 1.00 2.65 N ATOM 262 CA ASN A 20 -11.023 -6.853 7.704 1.00 2.67 C ATOM 263 C ASN A 20 -11.033 -7.602 6.371 1.00 2.02 C ATOM 264 O ASN A 20 -10.033 -8.209 5.991 1.00 2.36 O ATOM 265 CB ASN A 20 -11.742 -7.683 8.779 1.00 3.28 C ATOM 266 CG ASN A 20 -13.260 -7.686 8.637 1.00 4.11 C ATOM 267 OD1 ASN A 20 -13.822 -7.017 7.768 1.00 4.65 O ATOM 268 ND2 ASN A 20 -13.933 -8.444 9.497 1.00 4.67 N ATOM 0 H ASN A 20 -12.347 -5.315 8.272 1.00 2.65 H new ATOM 0 HA ASN A 20 -9.986 -6.709 8.007 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -11.380 -8.710 8.735 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.479 -7.294 9.763 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -14.951 -8.486 9.451 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -13.431 -8.984 10.202 1.00 4.67 H new ATOM 275 N SER A 21 -12.162 -7.549 5.661 1.00 1.75 N ATOM 276 CA SER A 21 -12.285 -8.217 4.366 1.00 1.96 C ATOM 277 C SER A 21 -11.342 -7.583 3.339 1.00 1.96 C ATOM 278 O SER A 21 -10.769 -8.277 2.502 1.00 2.67 O ATOM 279 CB SER A 21 -13.730 -8.152 3.863 1.00 2.65 C ATOM 280 OG SER A 21 -14.640 -8.544 4.875 1.00 3.14 O ATOM 0 H SER A 21 -13.001 -7.052 5.961 1.00 1.75 H new ATOM 0 HA SER A 21 -12.006 -9.263 4.496 1.00 1.96 H new ATOM 0 HB2 SER A 21 -13.959 -7.138 3.536 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.846 -8.800 2.995 1.00 2.65 H new ATOM 0 HG SER A 21 -15.556 -8.492 4.530 1.00 3.14 H new ATOM 286 N ASN A 22 -11.188 -6.257 3.417 1.00 1.45 N ATOM 287 CA ASN A 22 -10.317 -5.518 2.504 1.00 1.59 C ATOM 288 C ASN A 22 -9.659 -4.340 3.225 1.00 1.50 C ATOM 289 O ASN A 22 -10.185 -3.224 3.209 1.00 1.99 O ATOM 290 CB ASN A 22 -11.119 -5.010 1.302 1.00 2.13 C ATOM 291 CG ASN A 22 -10.831 -5.788 0.034 1.00 2.62 C ATOM 292 OD1 ASN A 22 -10.075 -5.335 -0.826 1.00 3.11 O ATOM 293 ND2 ASN A 22 -11.432 -6.966 -0.091 1.00 3.14 N ATOM 0 H ASN A 22 -11.659 -5.673 4.108 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.537 -6.193 2.152 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -12.183 -5.073 1.528 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.890 -3.957 1.137 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -11.274 -7.533 -0.924 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -12.051 -7.304 0.646 1.00 3.14 H new ATOM 300 N VAL A 23 -8.516 -4.587 3.868 1.00 1.22 N ATOM 301 CA VAL A 23 -7.808 -3.532 4.597 1.00 1.33 C ATOM 302 C VAL A 23 -6.893 -2.741 3.674 1.00 1.18 C ATOM 303 O VAL A 23 -6.045 -3.312 2.983 1.00 1.44 O ATOM 304 CB VAL A 23 -6.972 -4.076 5.780 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.865 -4.391 6.969 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.168 -5.300 5.366 1.00 1.50 C ATOM 0 H VAL A 23 -8.063 -5.501 3.899 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.585 -2.881 4.998 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.267 -3.300 6.079 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.257 -4.772 7.790 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.379 -3.484 7.289 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.600 -5.143 6.683 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.590 -5.661 6.217 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.846 -6.084 5.029 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.491 -5.033 4.555 1.00 1.50 H new ATOM 316 N ILE A 24 -7.067 -1.419 3.671 1.00 0.95 N ATOM 317 CA ILE A 24 -6.256 -0.541 2.840 1.00 0.84 C ATOM 318 C ILE A 24 -4.878 -0.330 3.471 1.00 0.93 C ATOM 319 O ILE A 24 -4.755 0.268 4.541 1.00 1.20 O ATOM 320 CB ILE A 24 -6.954 0.819 2.597 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.244 1.591 1.485 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.015 1.648 3.873 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.190 2.272 0.524 1.00 1.07 C ATOM 0 H ILE A 24 -7.765 -0.936 4.237 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.130 -1.025 1.872 1.00 0.84 H new ATOM 0 HB ILE A 24 -7.979 0.619 2.284 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.592 2.341 1.933 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.605 0.905 0.929 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.511 2.597 3.667 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.574 1.104 4.634 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.004 1.838 4.232 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.617 2.800 -0.238 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.825 1.525 0.048 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.812 2.983 1.068 1.00 1.07 H new ATOM 335 N LEU A 25 -3.847 -0.853 2.813 1.00 0.83 N ATOM 336 CA LEU A 25 -2.482 -0.743 3.316 1.00 0.96 C ATOM 337 C LEU A 25 -1.687 0.306 2.548 1.00 0.97 C ATOM 338 O LEU A 25 -1.843 0.452 1.334 1.00 0.91 O ATOM 339 CB LEU A 25 -1.772 -2.097 3.229 1.00 1.00 C ATOM 340 CG LEU A 25 -2.643 -3.311 3.569 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.848 -4.600 3.423 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.207 -3.187 4.978 1.00 2.07 C ATOM 0 H LEU A 25 -3.931 -1.357 1.930 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.539 -0.431 4.359 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.382 -2.221 2.219 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.915 -2.084 3.902 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.476 -3.342 2.867 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.485 -5.450 3.669 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.496 -4.696 2.396 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.993 -4.579 4.099 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.823 -4.058 5.201 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.387 -3.129 5.694 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.815 -2.285 5.048 1.00 2.07 H new ATOM 354 N PHE A 26 -0.829 1.028 3.268 1.00 1.12 N ATOM 355 CA PHE A 26 0.006 2.064 2.667 1.00 1.20 C ATOM 356 C PHE A 26 1.419 1.541 2.442 1.00 1.32 C ATOM 357 O PHE A 26 1.915 0.724 3.220 1.00 1.44 O ATOM 358 CB PHE A 26 0.052 3.305 3.564 1.00 1.34 C ATOM 359 CG PHE A 26 -1.203 4.137 3.527 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.453 3.540 3.584 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.129 5.517 3.440 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.602 4.302 3.557 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.275 6.286 3.409 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.513 5.677 3.469 1.00 1.79 C ATOM 0 H PHE A 26 -0.695 0.913 4.273 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.430 2.339 1.706 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.237 2.991 4.591 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.896 3.926 3.264 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.528 2.465 3.650 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.163 5.998 3.396 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.569 3.824 3.605 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.204 7.361 3.338 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.411 6.276 3.447 1.00 1.79 H new ATOM 374 N CYS A 27 2.062 2.014 1.378 1.00 1.41 N ATOM 375 CA CYS A 27 3.424 1.589 1.050 1.00 1.61 C ATOM 376 C CYS A 27 4.410 1.974 2.155 1.00 1.74 C ATOM 377 O CYS A 27 4.020 2.435 3.230 1.00 1.77 O ATOM 378 CB CYS A 27 3.871 2.249 -0.260 1.00 1.85 C ATOM 379 SG CYS A 27 3.922 1.146 -1.707 1.00 2.57 S ATOM 0 H CYS A 27 1.664 2.691 0.727 1.00 1.41 H new ATOM 0 HA CYS A 27 3.418 0.504 0.947 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.198 3.078 -0.479 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.863 2.675 -0.113 1.00 1.85 H new ATOM 0 HG CYS A 27 2.784 0.529 -1.822 1.00 2.57 H new ATOM 384 N ASP A 28 5.693 1.799 1.860 1.00 1.97 N ATOM 385 CA ASP A 28 6.759 2.138 2.793 1.00 2.26 C ATOM 386 C ASP A 28 7.666 3.228 2.212 1.00 1.98 C ATOM 387 O ASP A 28 8.370 3.918 2.951 1.00 2.42 O ATOM 388 CB ASP A 28 7.575 0.889 3.128 1.00 2.91 C ATOM 389 CG ASP A 28 8.522 1.103 4.294 1.00 3.83 C ATOM 390 OD1 ASP A 28 8.062 1.578 5.356 1.00 4.50 O ATOM 391 OD2 ASP A 28 9.722 0.796 4.145 1.00 4.25 O ATOM 0 H ASP A 28 6.022 1.420 0.972 1.00 1.97 H new ATOM 0 HA ASP A 28 6.309 2.524 3.708 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.896 0.069 3.362 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.148 0.588 2.251 1.00 2.91 H new ATOM 396 N MET A 29 7.651 3.368 0.880 1.00 1.83 N ATOM 397 CA MET A 29 8.475 4.359 0.196 1.00 2.30 C ATOM 398 C MET A 29 7.619 5.324 -0.640 1.00 2.71 C ATOM 399 O MET A 29 7.922 6.516 -0.719 1.00 3.26 O ATOM 400 CB MET A 29 9.490 3.642 -0.702 1.00 2.40 C ATOM 401 CG MET A 29 10.250 4.564 -1.647 1.00 2.84 C ATOM 402 SD MET A 29 11.289 5.752 -0.774 1.00 3.41 S ATOM 403 CE MET A 29 12.908 5.009 -0.971 1.00 3.85 C ATOM 0 H MET A 29 7.073 2.803 0.258 1.00 1.83 H new ATOM 0 HA MET A 29 8.998 4.950 0.948 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.207 3.115 -0.072 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.968 2.888 -1.291 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.871 3.964 -2.312 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.539 5.101 -2.274 1.00 2.84 H new ATOM 0 HE1 MET A 29 13.656 5.632 -0.482 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.910 4.017 -0.519 1.00 3.85 H new ATOM 0 HE3 MET A 29 13.143 4.925 -2.032 1.00 3.85 H new ATOM 413 N CYS A 30 6.568 4.800 -1.278 1.00 2.69 N ATOM 414 CA CYS A 30 5.687 5.614 -2.126 1.00 3.19 C ATOM 415 C CYS A 30 4.455 6.131 -1.378 1.00 2.97 C ATOM 416 O CYS A 30 3.885 7.155 -1.758 1.00 3.58 O ATOM 417 CB CYS A 30 5.231 4.806 -3.345 1.00 4.05 C ATOM 418 SG CYS A 30 6.398 3.504 -3.853 1.00 5.06 S ATOM 0 H CYS A 30 6.305 3.816 -1.224 1.00 2.69 H new ATOM 0 HA CYS A 30 6.271 6.479 -2.440 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.267 4.349 -3.124 1.00 4.05 H new ATOM 0 HB3 CYS A 30 5.076 5.487 -4.182 1.00 4.05 H new ATOM 0 HG CYS A 30 5.750 2.396 -4.058 1.00 5.06 H new ATOM 423 N ASN A 31 4.028 5.403 -0.342 1.00 2.45 N ATOM 424 CA ASN A 31 2.841 5.763 0.441 1.00 2.64 C ATOM 425 C ASN A 31 1.559 5.378 -0.308 1.00 2.09 C ATOM 426 O ASN A 31 0.463 5.796 0.071 1.00 2.28 O ATOM 427 CB ASN A 31 2.811 7.262 0.771 1.00 3.36 C ATOM 428 CG ASN A 31 4.150 7.792 1.253 1.00 4.18 C ATOM 429 OD1 ASN A 31 4.620 7.434 2.334 1.00 4.78 O ATOM 430 ND2 ASN A 31 4.772 8.652 0.454 1.00 4.65 N ATOM 0 H ASN A 31 4.492 4.552 -0.023 1.00 2.45 H new ATOM 0 HA ASN A 31 2.894 5.207 1.377 1.00 2.64 H new ATOM 0 HB2 ASN A 31 2.505 7.817 -0.116 1.00 3.36 H new ATOM 0 HB3 ASN A 31 2.057 7.444 1.537 1.00 3.36 H new ATOM 0 HD21 ASN A 31 5.674 9.042 0.728 1.00 4.65 H new ATOM 0 HD22 ASN A 31 4.348 8.922 -0.433 1.00 4.65 H new ATOM 437 N LEU A 32 1.704 4.580 -1.374 1.00 1.69 N ATOM 438 CA LEU A 32 0.567 4.142 -2.170 1.00 1.44 C ATOM 439 C LEU A 32 -0.430 3.355 -1.319 1.00 1.30 C ATOM 440 O LEU A 32 -0.038 2.485 -0.540 1.00 1.46 O ATOM 441 CB LEU A 32 1.055 3.287 -3.340 1.00 1.76 C ATOM 442 CG LEU A 32 0.159 3.300 -4.579 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.966 3.684 -5.813 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.499 1.944 -4.767 1.00 2.03 C ATOM 0 H LEU A 32 2.604 4.228 -1.700 1.00 1.69 H new ATOM 0 HA LEU A 32 0.056 5.024 -2.556 1.00 1.44 H new ATOM 0 HB2 LEU A 32 2.049 3.628 -3.628 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.158 2.257 -2.998 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.624 4.045 -4.437 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.314 3.689 -6.687 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.394 4.677 -5.674 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.768 2.961 -5.963 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.134 1.967 -5.653 1.00 2.03 H new ATOM 0 HD22 LEU A 32 0.269 1.181 -4.891 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.105 1.709 -3.892 1.00 2.03 H new ATOM 456 N ALA A 33 -1.717 3.669 -1.467 1.00 1.17 N ATOM 457 CA ALA A 33 -2.764 2.995 -0.704 1.00 1.05 C ATOM 458 C ALA A 33 -3.551 2.022 -1.577 1.00 0.96 C ATOM 459 O ALA A 33 -4.140 2.417 -2.585 1.00 1.10 O ATOM 460 CB ALA A 33 -3.701 4.018 -0.074 1.00 1.13 C ATOM 0 H ALA A 33 -2.058 4.385 -2.108 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.283 2.420 0.087 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.476 3.501 0.492 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.135 4.666 0.595 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.163 4.619 -0.857 1.00 1.13 H new ATOM 466 N VAL A 34 -3.565 0.749 -1.173 1.00 0.82 N ATOM 467 CA VAL A 34 -4.288 -0.293 -1.903 1.00 0.77 C ATOM 468 C VAL A 34 -4.617 -1.461 -0.979 1.00 0.66 C ATOM 469 O VAL A 34 -3.757 -1.922 -0.227 1.00 0.62 O ATOM 470 CB VAL A 34 -3.481 -0.846 -3.107 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.344 0.190 -4.209 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.112 -1.342 -2.669 1.00 0.76 C ATOM 0 H VAL A 34 -3.081 0.415 -0.340 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.198 0.175 -2.278 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.039 -1.692 -3.509 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.773 -0.232 -5.036 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.334 0.479 -4.562 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -2.826 1.067 -3.821 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.569 -1.724 -3.534 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.552 -0.519 -2.224 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.231 -2.139 -1.935 1.00 0.76 H new ATOM 482 N HIS A 35 -5.850 -1.957 -1.049 1.00 0.69 N ATOM 483 CA HIS A 35 -6.240 -3.094 -0.218 1.00 0.66 C ATOM 484 C HIS A 35 -5.422 -4.324 -0.608 1.00 0.59 C ATOM 485 O HIS A 35 -5.296 -4.640 -1.794 1.00 0.67 O ATOM 486 CB HIS A 35 -7.735 -3.411 -0.354 1.00 0.77 C ATOM 487 CG HIS A 35 -8.644 -2.245 -0.123 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.265 -1.608 -1.169 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.021 -1.656 1.038 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.001 -0.654 -0.629 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.887 -0.645 0.708 1.00 1.49 N ATOM 0 H HIS A 35 -6.584 -1.598 -1.660 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.044 -2.828 0.821 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.920 -3.806 -1.353 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -7.991 -4.200 0.353 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.701 -1.930 2.032 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.617 0.032 -1.192 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.354 -0.009 1.354 1.00 1.49 H new ATOM 499 N GLN A 36 -4.871 -5.018 0.387 1.00 0.62 N ATOM 500 CA GLN A 36 -4.070 -6.223 0.133 1.00 0.70 C ATOM 501 C GLN A 36 -4.889 -7.299 -0.590 1.00 0.75 C ATOM 502 O GLN A 36 -4.326 -8.190 -1.225 1.00 0.89 O ATOM 503 CB GLN A 36 -3.502 -6.792 1.440 1.00 0.86 C ATOM 504 CG GLN A 36 -4.503 -6.851 2.587 1.00 0.88 C ATOM 505 CD GLN A 36 -5.044 -8.248 2.834 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.774 -9.181 2.078 1.00 1.59 O ATOM 507 NE2 GLN A 36 -5.817 -8.399 3.905 1.00 0.99 N ATOM 0 H GLN A 36 -4.962 -4.771 1.373 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.242 -5.929 -0.512 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.124 -7.797 1.251 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.651 -6.184 1.747 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.026 -6.486 3.497 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.334 -6.179 2.371 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.017 -7.600 4.507 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.210 -9.314 4.125 1.00 0.99 H new ATOM 516 N GLU A 37 -6.218 -7.192 -0.513 1.00 0.74 N ATOM 517 CA GLU A 37 -7.112 -8.134 -1.184 1.00 0.87 C ATOM 518 C GLU A 37 -7.405 -7.649 -2.597 1.00 0.92 C ATOM 519 O GLU A 37 -7.727 -8.432 -3.490 1.00 1.09 O ATOM 520 CB GLU A 37 -8.415 -8.283 -0.396 1.00 0.93 C ATOM 521 CG GLU A 37 -9.138 -9.594 -0.657 1.00 1.48 C ATOM 522 CD GLU A 37 -8.778 -10.666 0.352 1.00 1.94 C ATOM 523 OE1 GLU A 37 -9.364 -10.666 1.454 1.00 2.46 O ATOM 524 OE2 GLU A 37 -7.908 -11.506 0.039 1.00 2.59 O ATOM 0 H GLU A 37 -6.698 -6.459 0.010 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.625 -9.108 -1.236 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.197 -8.204 0.669 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.078 -7.456 -0.648 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -10.214 -9.423 -0.632 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.894 -9.946 -1.659 1.00 1.48 H new ATOM 531 N CYS A 38 -7.277 -6.337 -2.782 1.00 0.83 N ATOM 532 CA CYS A 38 -7.505 -5.694 -4.058 1.00 0.95 C ATOM 533 C CYS A 38 -6.331 -5.953 -4.990 1.00 1.02 C ATOM 534 O CYS A 38 -6.511 -6.263 -6.168 1.00 1.19 O ATOM 535 CB CYS A 38 -7.660 -4.192 -3.834 1.00 0.94 C ATOM 536 SG CYS A 38 -9.300 -3.526 -4.258 1.00 1.48 S ATOM 0 H CYS A 38 -7.009 -5.691 -2.039 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.410 -6.098 -4.513 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.453 -3.971 -2.787 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.907 -3.671 -4.425 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.704 -2.733 -3.311 1.00 1.48 H new ATOM 541 N TYR A 39 -5.122 -5.819 -4.449 1.00 0.92 N ATOM 542 CA TYR A 39 -3.911 -6.034 -5.227 1.00 1.03 C ATOM 543 C TYR A 39 -3.624 -7.526 -5.406 1.00 1.18 C ATOM 544 O TYR A 39 -3.233 -7.965 -6.488 1.00 1.37 O ATOM 545 CB TYR A 39 -2.713 -5.344 -4.568 1.00 0.96 C ATOM 546 CG TYR A 39 -1.712 -4.784 -5.559 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.985 -5.623 -6.396 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.494 -3.415 -5.653 1.00 1.53 C ATOM 549 CE1 TYR A 39 -0.069 -5.113 -7.297 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.581 -2.898 -6.553 1.00 1.72 C ATOM 551 CZ TYR A 39 0.130 -3.751 -7.372 1.00 1.59 C ATOM 552 OH TYR A 39 1.042 -3.242 -8.267 1.00 1.87 O ATOM 0 H TYR A 39 -4.958 -5.563 -3.475 1.00 0.92 H new ATOM 0 HA TYR A 39 -4.071 -5.596 -6.212 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -3.075 -4.535 -3.934 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.207 -6.057 -3.917 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -1.138 -6.691 -6.341 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.047 -2.744 -5.012 1.00 1.53 H new ATOM 0 HE1 TYR A 39 0.488 -5.779 -7.939 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.425 -1.831 -6.615 1.00 1.72 H new ATOM 0 HH TYR A 39 1.061 -2.265 -8.194 1.00 1.87 H new ATOM 562 N GLY A 40 -3.820 -8.301 -4.336 1.00 1.18 N ATOM 563 CA GLY A 40 -3.576 -9.734 -4.392 1.00 1.43 C ATOM 564 C GLY A 40 -2.400 -10.157 -3.530 1.00 1.35 C ATOM 565 O GLY A 40 -1.475 -10.813 -4.010 1.00 1.68 O ATOM 0 H GLY A 40 -4.144 -7.959 -3.431 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.471 -10.265 -4.066 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.389 -10.028 -5.425 1.00 1.43 H new ATOM 569 N VAL A 41 -2.437 -9.776 -2.254 1.00 1.19 N ATOM 570 CA VAL A 41 -1.372 -10.110 -1.313 1.00 1.17 C ATOM 571 C VAL A 41 -1.856 -11.144 -0.295 1.00 1.34 C ATOM 572 O VAL A 41 -2.979 -11.049 0.200 1.00 1.45 O ATOM 573 CB VAL A 41 -0.876 -8.853 -0.565 1.00 1.07 C ATOM 574 CG1 VAL A 41 0.347 -9.173 0.280 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.574 -7.729 -1.550 1.00 1.28 C ATOM 0 H VAL A 41 -3.198 -9.233 -1.847 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.546 -10.528 -1.889 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.669 -8.519 0.104 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.678 -8.272 0.797 1.00 1.22 H new ATOM 0 HG12 VAL A 41 0.093 -9.939 1.012 1.00 1.22 H new ATOM 0 HG13 VAL A 41 1.148 -9.537 -0.363 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.226 -6.852 -1.005 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.199 -8.054 -2.247 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.479 -7.477 -2.103 1.00 1.28 H new ATOM 585 N PRO A 42 -1.016 -12.151 0.031 1.00 1.57 N ATOM 586 CA PRO A 42 -1.376 -13.202 0.991 1.00 1.85 C ATOM 587 C PRO A 42 -1.852 -12.633 2.328 1.00 1.54 C ATOM 588 O PRO A 42 -2.998 -12.850 2.725 1.00 1.66 O ATOM 589 CB PRO A 42 -0.078 -13.997 1.166 1.00 2.31 C ATOM 590 CG PRO A 42 0.697 -13.742 -0.079 1.00 2.31 C ATOM 591 CD PRO A 42 0.342 -12.347 -0.515 1.00 1.78 C ATOM 0 HA PRO A 42 -2.208 -13.808 0.634 1.00 1.85 H new ATOM 0 HB2 PRO A 42 0.471 -13.668 2.048 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -0.280 -15.060 1.295 1.00 2.31 H new ATOM 0 HG2 PRO A 42 1.768 -13.832 0.104 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.443 -14.468 -0.851 1.00 2.31 H new ATOM 0 HD2 PRO A 42 1.043 -11.612 -0.120 1.00 1.78 H new ATOM 0 HD3 PRO A 42 0.356 -12.250 -1.601 1.00 1.78 H new ATOM 599 N TYR A 43 -0.974 -11.902 3.018 1.00 1.33 N ATOM 600 CA TYR A 43 -1.314 -11.303 4.301 1.00 1.25 C ATOM 601 C TYR A 43 -0.455 -10.067 4.568 1.00 1.39 C ATOM 602 O TYR A 43 0.602 -9.890 3.957 1.00 1.72 O ATOM 603 CB TYR A 43 -1.132 -12.326 5.424 1.00 1.44 C ATOM 604 CG TYR A 43 -1.817 -11.928 6.708 1.00 1.93 C ATOM 605 CD1 TYR A 43 -3.191 -12.050 6.846 1.00 2.52 C ATOM 606 CD2 TYR A 43 -1.091 -11.421 7.775 1.00 2.76 C ATOM 607 CE1 TYR A 43 -3.826 -11.681 8.016 1.00 3.43 C ATOM 608 CE2 TYR A 43 -1.715 -11.047 8.949 1.00 3.65 C ATOM 609 CZ TYR A 43 -3.084 -11.180 9.065 1.00 3.86 C ATOM 610 OH TYR A 43 -3.712 -10.806 10.233 1.00 4.92 O ATOM 0 H TYR A 43 -0.022 -11.713 2.705 1.00 1.33 H new ATOM 0 HA TYR A 43 -2.358 -10.993 4.269 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -1.522 -13.290 5.096 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -0.067 -12.461 5.615 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -3.775 -12.440 6.025 1.00 2.52 H new ATOM 0 HD2 TYR A 43 -0.020 -11.317 7.687 1.00 2.76 H new ATOM 0 HE1 TYR A 43 -4.897 -11.784 8.109 1.00 3.43 H new ATOM 0 HE2 TYR A 43 -1.136 -10.653 9.771 1.00 3.65 H new ATOM 0 HH TYR A 43 -3.046 -10.475 10.871 1.00 4.92 H new ATOM 620 N ILE A 44 -0.912 -9.215 5.487 1.00 1.56 N ATOM 621 CA ILE A 44 -0.181 -7.999 5.839 1.00 1.89 C ATOM 622 C ILE A 44 1.112 -8.342 6.576 1.00 2.05 C ATOM 623 O ILE A 44 1.075 -8.900 7.675 1.00 2.28 O ATOM 624 CB ILE A 44 -1.033 -7.053 6.716 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.421 -6.840 6.097 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.322 -5.717 6.900 1.00 2.63 C ATOM 627 CD1 ILE A 44 -3.500 -7.721 6.695 1.00 3.46 C ATOM 0 H ILE A 44 -1.784 -9.345 6.000 1.00 1.56 H new ATOM 0 HA ILE A 44 0.055 -7.487 4.906 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.163 -7.517 7.694 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.708 -5.796 6.221 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -2.363 -7.029 5.025 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -0.934 -5.061 7.520 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.640 -5.881 7.385 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.163 -5.252 5.927 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.452 -7.513 6.206 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.238 -8.769 6.547 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -3.587 -7.516 7.762 1.00 3.46 H new ATOM 639 N PRO A 45 2.280 -8.020 5.976 1.00 2.07 N ATOM 640 CA PRO A 45 3.591 -8.303 6.577 1.00 2.37 C ATOM 641 C PRO A 45 3.760 -7.658 7.957 1.00 2.75 C ATOM 642 O PRO A 45 2.928 -6.855 8.382 1.00 2.88 O ATOM 643 CB PRO A 45 4.587 -7.696 5.581 1.00 2.32 C ATOM 644 CG PRO A 45 3.843 -7.621 4.292 1.00 2.13 C ATOM 645 CD PRO A 45 2.410 -7.363 4.660 1.00 1.97 C ATOM 0 HA PRO A 45 3.731 -9.371 6.744 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.917 -6.709 5.905 1.00 2.32 H new ATOM 0 HB3 PRO A 45 5.479 -8.316 5.487 1.00 2.32 H new ATOM 0 HG2 PRO A 45 4.234 -6.823 3.661 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.941 -8.549 3.730 1.00 2.13 H new ATOM 0 HD2 PRO A 45 2.194 -6.296 4.719 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.723 -7.787 3.928 1.00 1.97 H new ATOM 653 N GLU A 46 4.846 -8.015 8.646 1.00 3.10 N ATOM 654 CA GLU A 46 5.134 -7.476 9.979 1.00 3.50 C ATOM 655 C GLU A 46 5.321 -5.957 9.937 1.00 3.03 C ATOM 656 O GLU A 46 4.828 -5.242 10.812 1.00 3.32 O ATOM 657 CB GLU A 46 6.384 -8.139 10.566 1.00 3.94 C ATOM 658 CG GLU A 46 6.095 -9.412 11.351 1.00 4.72 C ATOM 659 CD GLU A 46 5.493 -9.138 12.719 1.00 5.19 C ATOM 660 OE1 GLU A 46 6.108 -8.379 13.499 1.00 5.53 O ATOM 661 OE2 GLU A 46 4.409 -9.684 13.010 1.00 5.58 O ATOM 0 H GLU A 46 5.542 -8.676 8.303 1.00 3.10 H new ATOM 0 HA GLU A 46 4.278 -7.697 10.617 1.00 3.50 H new ATOM 0 HB2 GLU A 46 7.074 -8.372 9.755 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.888 -7.427 11.219 1.00 3.94 H new ATOM 0 HG2 GLU A 46 5.412 -10.039 10.778 1.00 4.72 H new ATOM 0 HG3 GLU A 46 7.020 -9.976 11.473 1.00 4.72 H new ATOM 668 N GLY A 47 6.036 -5.472 8.919 1.00 2.57 N ATOM 669 CA GLY A 47 6.275 -4.043 8.782 1.00 2.25 C ATOM 670 C GLY A 47 5.161 -3.334 8.035 1.00 1.99 C ATOM 671 O GLY A 47 3.985 -3.491 8.369 1.00 2.73 O ATOM 0 H GLY A 47 6.454 -6.046 8.186 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.383 -3.600 9.772 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.217 -3.885 8.257 1.00 2.25 H new ATOM 675 N GLN A 48 5.528 -2.551 7.019 1.00 1.64 N ATOM 676 CA GLN A 48 4.545 -1.817 6.220 1.00 2.18 C ATOM 677 C GLN A 48 4.246 -2.560 4.909 1.00 1.91 C ATOM 678 O GLN A 48 4.432 -3.777 4.828 1.00 1.93 O ATOM 679 CB GLN A 48 5.065 -0.400 5.933 1.00 2.91 C ATOM 680 CG GLN A 48 4.019 0.690 6.131 1.00 3.68 C ATOM 681 CD GLN A 48 4.490 1.796 7.058 1.00 4.64 C ATOM 682 OE1 GLN A 48 4.833 1.548 8.213 1.00 5.09 O ATOM 683 NE2 GLN A 48 4.509 3.027 6.555 1.00 5.34 N ATOM 0 H GLN A 48 6.496 -2.409 6.730 1.00 1.64 H new ATOM 0 HA GLN A 48 3.615 -1.745 6.784 1.00 2.18 H new ATOM 0 HB2 GLN A 48 5.916 -0.197 6.583 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.431 -0.358 4.907 1.00 2.91 H new ATOM 0 HG2 GLN A 48 3.760 1.119 5.163 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.110 0.245 6.536 1.00 3.68 H new ATOM 0 HE21 GLN A 48 4.216 3.189 5.591 1.00 5.34 H new ATOM 0 HE22 GLN A 48 4.817 3.809 7.133 1.00 5.34 H new ATOM 692 N TRP A 49 3.790 -1.829 3.887 1.00 2.10 N ATOM 693 CA TRP A 49 3.479 -2.431 2.594 1.00 1.86 C ATOM 694 C TRP A 49 4.517 -2.038 1.545 1.00 1.50 C ATOM 695 O TRP A 49 5.085 -0.947 1.600 1.00 1.57 O ATOM 696 CB TRP A 49 2.087 -2.004 2.116 1.00 2.07 C ATOM 697 CG TRP A 49 1.622 -2.768 0.916 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.327 -4.096 0.869 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.417 -2.260 -0.409 1.00 1.32 C ATOM 700 NE1 TRP A 49 0.949 -4.451 -0.404 1.00 1.42 N ATOM 701 CE2 TRP A 49 0.995 -3.341 -1.207 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.546 -0.999 -0.999 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.704 -3.200 -2.561 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.256 -0.860 -2.344 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.840 -1.955 -3.112 1.00 1.26 C ATOM 0 H TRP A 49 3.630 -0.823 3.933 1.00 2.10 H new ATOM 0 HA TRP A 49 3.497 -3.513 2.723 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.372 -2.142 2.927 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.100 -0.940 1.880 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.382 -4.772 1.709 1.00 1.75 H new ATOM 0 HE1 TRP A 49 0.678 -5.388 -0.703 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.866 -0.149 -0.415 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.383 -4.043 -3.155 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.352 0.109 -2.810 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.622 -1.814 -4.160 1.00 1.26 H new ATOM 716 N LEU A 50 4.746 -2.930 0.582 1.00 1.29 N ATOM 717 CA LEU A 50 5.698 -2.675 -0.492 1.00 1.10 C ATOM 718 C LEU A 50 5.071 -3.002 -1.843 1.00 1.01 C ATOM 719 O LEU A 50 4.884 -4.173 -2.179 1.00 1.05 O ATOM 720 CB LEU A 50 6.978 -3.501 -0.300 1.00 1.13 C ATOM 721 CG LEU A 50 7.946 -2.997 0.781 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.271 -1.523 0.575 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.371 -3.231 2.173 1.00 2.25 C ATOM 0 H LEU A 50 4.283 -3.837 0.526 1.00 1.29 H new ATOM 0 HA LEU A 50 5.961 -1.618 -0.464 1.00 1.10 H new ATOM 0 HB2 LEU A 50 6.694 -4.525 -0.057 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.511 -3.535 -1.250 1.00 1.13 H new ATOM 0 HG LEU A 50 8.873 -3.564 0.694 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.958 -1.190 1.353 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.735 -1.386 -0.402 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.353 -0.937 0.626 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.073 -2.867 2.923 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.426 -2.697 2.271 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.202 -4.297 2.322 1.00 2.25 H new ATOM 735 N CYS A 51 4.749 -1.961 -2.614 1.00 1.04 N ATOM 736 CA CYS A 51 4.145 -2.136 -3.936 1.00 1.10 C ATOM 737 C CYS A 51 5.044 -2.990 -4.838 1.00 1.15 C ATOM 738 O CYS A 51 6.164 -3.342 -4.457 1.00 1.15 O ATOM 739 CB CYS A 51 3.871 -0.767 -4.578 1.00 1.28 C ATOM 740 SG CYS A 51 5.365 0.220 -4.917 1.00 2.02 S ATOM 0 H CYS A 51 4.897 -0.988 -2.345 1.00 1.04 H new ATOM 0 HA CYS A 51 3.197 -2.660 -3.817 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.332 -0.919 -5.513 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.215 -0.196 -3.921 1.00 1.28 H new ATOM 0 HG CYS A 51 5.027 1.334 -5.496 1.00 2.02 H new ATOM 745 N ARG A 52 4.549 -3.339 -6.027 1.00 1.26 N ATOM 746 CA ARG A 52 5.313 -4.169 -6.965 1.00 1.42 C ATOM 747 C ARG A 52 6.677 -3.557 -7.301 1.00 1.50 C ATOM 748 O ARG A 52 7.636 -4.283 -7.563 1.00 1.61 O ATOM 749 CB ARG A 52 4.515 -4.404 -8.251 1.00 1.61 C ATOM 750 CG ARG A 52 4.685 -5.806 -8.825 1.00 1.88 C ATOM 751 CD ARG A 52 4.061 -6.861 -7.923 1.00 2.15 C ATOM 752 NE ARG A 52 4.170 -8.206 -8.489 1.00 2.66 N ATOM 753 CZ ARG A 52 3.367 -8.685 -9.445 1.00 3.21 C ATOM 754 NH1 ARG A 52 2.397 -7.929 -9.954 1.00 3.46 N ATOM 755 NH2 ARG A 52 3.538 -9.924 -9.892 1.00 4.03 N ATOM 0 H ARG A 52 3.627 -3.062 -6.364 1.00 1.26 H new ATOM 0 HA ARG A 52 5.491 -5.124 -6.471 1.00 1.42 H new ATOM 0 HB2 ARG A 52 3.458 -4.228 -8.051 1.00 1.61 H new ATOM 0 HB3 ARG A 52 4.824 -3.674 -8.999 1.00 1.61 H new ATOM 0 HG2 ARG A 52 4.226 -5.853 -9.813 1.00 1.88 H new ATOM 0 HG3 ARG A 52 5.746 -6.020 -8.956 1.00 1.88 H new ATOM 0 HD2 ARG A 52 4.549 -6.838 -6.948 1.00 2.15 H new ATOM 0 HD3 ARG A 52 3.010 -6.621 -7.759 1.00 2.15 H new ATOM 0 HE ARG A 52 4.905 -8.817 -8.132 1.00 2.66 H new ATOM 0 HH11 ARG A 52 2.262 -6.977 -9.615 1.00 3.46 H new ATOM 0 HH12 ARG A 52 1.789 -8.302 -10.683 1.00 3.46 H new ATOM 0 HH21 ARG A 52 4.280 -10.507 -9.506 1.00 4.03 H new ATOM 0 HH22 ARG A 52 2.927 -10.292 -10.621 1.00 4.03 H new ATOM 769 N HIS A 53 6.768 -2.227 -7.265 1.00 1.54 N ATOM 770 CA HIS A 53 8.028 -1.534 -7.540 1.00 1.68 C ATOM 771 C HIS A 53 8.847 -1.438 -6.262 1.00 1.52 C ATOM 772 O HIS A 53 10.078 -1.412 -6.288 1.00 1.58 O ATOM 773 CB HIS A 53 7.764 -0.132 -8.100 1.00 1.89 C ATOM 774 CG HIS A 53 8.077 0.003 -9.559 1.00 2.25 C ATOM 775 ND1 HIS A 53 7.420 0.885 -10.391 1.00 2.70 N ATOM 776 CD2 HIS A 53 8.985 -0.637 -10.335 1.00 2.82 C ATOM 777 CE1 HIS A 53 7.912 0.782 -11.615 1.00 3.10 C ATOM 778 NE2 HIS A 53 8.862 -0.134 -11.606 1.00 3.17 N ATOM 0 H HIS A 53 5.986 -1.609 -7.049 1.00 1.54 H new ATOM 0 HA HIS A 53 8.584 -2.102 -8.286 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.717 0.123 -7.937 1.00 1.89 H new ATOM 0 HB3 HIS A 53 8.359 0.591 -7.541 1.00 1.89 H new ATOM 0 HD2 HIS A 53 9.677 -1.401 -10.013 1.00 2.82 H new ATOM 0 HE1 HIS A 53 7.591 1.351 -12.475 1.00 3.10 H new ATOM 0 HE2 HIS A 53 9.415 -0.422 -12.413 1.00 3.17 H new ATOM 787 N CYS A 54 8.130 -1.382 -5.149 1.00 1.39 N ATOM 788 CA CYS A 54 8.718 -1.286 -3.831 1.00 1.32 C ATOM 789 C CYS A 54 9.466 -2.568 -3.480 1.00 1.19 C ATOM 790 O CYS A 54 10.671 -2.547 -3.218 1.00 1.24 O ATOM 791 CB CYS A 54 7.596 -1.041 -2.829 1.00 1.39 C ATOM 792 SG CYS A 54 7.668 0.560 -1.973 1.00 1.89 S ATOM 0 H CYS A 54 7.110 -1.403 -5.141 1.00 1.39 H new ATOM 0 HA CYS A 54 9.435 -0.466 -3.805 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.641 -1.115 -3.350 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.615 -1.836 -2.083 1.00 1.39 H new ATOM 0 HG CYS A 54 7.176 1.486 -2.742 1.00 1.89 H new