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 10 CYS SG : rot 161:sc= 0.64 USER MOD Set 1.2: A 13 CYS SG : rot -56:sc= 0.298 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -1.48 K(o=-2.9,f=-4.2) USER MOD Set 1.4: A 38 CYS SG : rot 137:sc= -2.33 USER MOD Set 2.1: A 27 CYS SG : rot 38:sc= 0.757 USER MOD Set 2.2: A 30 CYS SG : rot 60:sc= 0.717 USER MOD Set 2.3: A 51 CYS SG : rot -126:sc= -1.87! USER MOD Set 2.4: A 54 CYS SG : rot 140:sc= -0.309 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 150:sc= -0.868 USER MOD Single : A 19 GLN : amide:sc= -0.152 X(o=-0.15,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0898 USER MOD Single : A 22 ASN : amide:sc= -1.86 X(o=-1.9,f=-2.2) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.347 X(o=-0.35,f=-0.55) USER MOD Single : A 36 GLN : amide:sc= -5.01! C(o=-5!,f=-9.1!) 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= -0.881 X(o=-0.88,f=-1.1) USER MOD Single : A 53 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -4.819 8.271 -0.076 1.00 1.36 N ATOM 107 CA ALA A 8 -5.509 7.572 1.004 1.00 1.52 C ATOM 108 C ALA A 8 -6.720 6.792 0.479 1.00 1.56 C ATOM 109 O ALA A 8 -7.706 6.599 1.193 1.00 1.92 O ATOM 110 CB ALA A 8 -5.927 8.561 2.084 1.00 1.86 C ATOM 0 HA ALA A 8 -4.819 6.849 1.439 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.441 8.029 2.885 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.043 9.056 2.486 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.597 9.306 1.655 1.00 1.86 H new ATOM 116 N VAL A 9 -6.629 6.341 -0.774 1.00 1.42 N ATOM 117 CA VAL A 9 -7.703 5.579 -1.402 1.00 1.48 C ATOM 118 C VAL A 9 -7.133 4.443 -2.246 1.00 1.38 C ATOM 119 O VAL A 9 -6.079 4.590 -2.868 1.00 1.50 O ATOM 120 CB VAL A 9 -8.595 6.474 -2.292 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.449 7.399 -1.437 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.755 7.276 -3.279 1.00 1.71 C ATOM 0 H VAL A 9 -5.818 6.493 -1.373 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.315 5.169 -0.599 1.00 1.48 H new ATOM 0 HB VAL A 9 -9.258 5.825 -2.865 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -10.070 8.021 -2.082 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -10.087 6.804 -0.783 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.803 8.035 -0.832 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.408 7.897 -3.892 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -7.059 7.912 -2.732 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -7.196 6.594 -3.920 1.00 1.71 H new ATOM 132 N CYS A 10 -7.828 3.307 -2.256 1.00 1.22 N ATOM 133 CA CYS A 10 -7.386 2.140 -3.015 1.00 1.15 C ATOM 134 C CYS A 10 -7.405 2.424 -4.518 1.00 1.28 C ATOM 135 O CYS A 10 -8.151 3.284 -4.987 1.00 1.45 O ATOM 136 CB CYS A 10 -8.264 0.930 -2.686 1.00 1.07 C ATOM 137 SG CYS A 10 -7.943 -0.534 -3.721 1.00 1.15 S ATOM 0 H CYS A 10 -8.701 3.170 -1.746 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.359 1.915 -2.728 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.114 0.661 -1.640 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.310 1.215 -2.795 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.419 -1.592 -3.135 1.00 1.15 H new ATOM 142 N SER A 11 -6.570 1.702 -5.262 1.00 1.24 N ATOM 143 CA SER A 11 -6.473 1.875 -6.713 1.00 1.40 C ATOM 144 C SER A 11 -7.128 0.713 -7.470 1.00 1.40 C ATOM 145 O SER A 11 -7.623 0.901 -8.583 1.00 1.56 O ATOM 146 CB SER A 11 -5.006 2.003 -7.131 1.00 1.47 C ATOM 147 OG SER A 11 -4.835 3.036 -8.086 1.00 1.98 O ATOM 0 H SER A 11 -5.947 0.988 -4.884 1.00 1.24 H new ATOM 0 HA SER A 11 -7.009 2.788 -6.971 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.392 2.209 -6.254 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.660 1.057 -7.548 1.00 1.47 H new ATOM 0 HG SER A 11 -3.889 3.098 -8.335 1.00 1.98 H new ATOM 153 N ILE A 12 -7.124 -0.483 -6.873 1.00 1.28 N ATOM 154 CA ILE A 12 -7.717 -1.657 -7.509 1.00 1.31 C ATOM 155 C ILE A 12 -9.236 -1.537 -7.584 1.00 1.40 C ATOM 156 O ILE A 12 -9.857 -2.016 -8.535 1.00 1.61 O ATOM 157 CB ILE A 12 -7.351 -2.956 -6.749 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.901 -3.356 -7.040 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.305 -4.087 -7.122 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.924 -2.919 -5.968 1.00 1.25 C ATOM 0 H ILE A 12 -6.718 -0.660 -5.954 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.310 -1.707 -8.519 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.449 -2.767 -5.680 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.847 -4.439 -7.149 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.598 -2.924 -7.994 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -8.030 -4.990 -6.577 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.325 -3.803 -6.863 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.243 -4.277 -8.194 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.918 -3.236 -6.241 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.949 -1.833 -5.874 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.201 -3.372 -5.016 1.00 1.25 H new ATOM 172 N CYS A 13 -9.831 -0.921 -6.565 1.00 1.32 N ATOM 173 CA CYS A 13 -11.281 -0.770 -6.501 1.00 1.45 C ATOM 174 C CYS A 13 -11.720 0.675 -6.202 1.00 1.60 C ATOM 175 O CYS A 13 -12.920 0.947 -6.120 1.00 1.99 O ATOM 176 CB CYS A 13 -11.830 -1.724 -5.441 1.00 1.73 C ATOM 177 SG CYS A 13 -11.655 -1.121 -3.729 1.00 1.95 S ATOM 0 H CYS A 13 -9.330 -0.519 -5.773 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.687 -1.015 -7.482 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.885 -1.906 -5.644 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.318 -2.682 -5.531 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.404 -0.866 -3.484 1.00 1.95 H new ATOM 182 N MET A 14 -10.758 1.594 -6.041 1.00 1.69 N ATOM 183 CA MET A 14 -11.066 3.001 -5.754 1.00 2.17 C ATOM 184 C MET A 14 -11.938 3.133 -4.501 1.00 2.06 C ATOM 185 O MET A 14 -13.143 3.380 -4.591 1.00 2.62 O ATOM 186 CB MET A 14 -11.756 3.661 -6.954 1.00 2.86 C ATOM 187 CG MET A 14 -11.794 5.179 -6.875 1.00 3.62 C ATOM 188 SD MET A 14 -12.149 5.952 -8.463 1.00 4.59 S ATOM 189 CE MET A 14 -12.067 7.685 -8.020 1.00 5.20 C ATOM 0 H MET A 14 -9.761 1.388 -6.105 1.00 1.69 H new ATOM 0 HA MET A 14 -10.123 3.515 -5.567 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.239 3.366 -7.867 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.776 3.284 -7.029 1.00 2.86 H new ATOM 0 HG2 MET A 14 -12.551 5.482 -6.151 1.00 3.62 H new ATOM 0 HG3 MET A 14 -10.836 5.543 -6.505 1.00 3.62 H new ATOM 0 HE1 MET A 14 -12.266 8.296 -8.901 1.00 5.20 H new ATOM 0 HE2 MET A 14 -12.812 7.900 -7.254 1.00 5.20 H new ATOM 0 HE3 MET A 14 -11.074 7.916 -7.635 1.00 5.20 H new ATOM 199 N ASP A 15 -11.317 2.972 -3.333 1.00 1.75 N ATOM 200 CA ASP A 15 -12.031 3.074 -2.062 1.00 1.84 C ATOM 201 C ASP A 15 -11.063 3.314 -0.904 1.00 1.75 C ATOM 202 O ASP A 15 -10.086 2.584 -0.740 1.00 2.34 O ATOM 203 CB ASP A 15 -12.848 1.803 -1.800 1.00 2.15 C ATOM 204 CG ASP A 15 -13.722 1.916 -0.566 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.508 2.885 -0.478 1.00 2.91 O ATOM 206 OD2 ASP A 15 -13.619 1.039 0.317 1.00 3.12 O ATOM 0 H ASP A 15 -10.321 2.770 -3.241 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.708 3.926 -2.130 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.475 1.593 -2.667 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.170 0.957 -1.685 1.00 2.15 H new ATOM 211 N GLY A 16 -11.345 4.344 -0.104 1.00 1.75 N ATOM 212 CA GLY A 16 -10.495 4.666 1.031 1.00 1.76 C ATOM 213 C GLY A 16 -11.216 4.526 2.360 1.00 1.79 C ATOM 214 O GLY A 16 -11.180 5.438 3.188 1.00 2.31 O ATOM 0 H GLY A 16 -12.148 4.961 -0.223 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.623 4.012 1.024 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.128 5.687 0.927 1.00 1.76 H new ATOM 218 N GLU A 17 -11.869 3.382 2.563 1.00 1.63 N ATOM 219 CA GLU A 17 -12.604 3.118 3.801 1.00 1.86 C ATOM 220 C GLU A 17 -11.808 2.210 4.744 1.00 2.02 C ATOM 221 O GLU A 17 -11.740 2.468 5.945 1.00 2.77 O ATOM 222 CB GLU A 17 -13.962 2.481 3.491 1.00 2.00 C ATOM 223 CG GLU A 17 -15.126 3.451 3.608 1.00 2.22 C ATOM 224 CD GLU A 17 -15.963 3.203 4.847 1.00 2.84 C ATOM 225 OE1 GLU A 17 -15.607 3.734 5.920 1.00 3.24 O ATOM 226 OE2 GLU A 17 -16.971 2.473 4.745 1.00 3.35 O ATOM 0 H GLU A 17 -11.904 2.621 1.885 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.760 4.074 4.301 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.940 2.071 2.481 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.126 1.645 4.171 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.744 4.472 3.629 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -15.757 3.365 2.723 1.00 2.22 H new ATOM 233 N SER A 18 -11.214 1.147 4.187 1.00 1.91 N ATOM 234 CA SER A 18 -10.420 0.191 4.966 1.00 2.27 C ATOM 235 C SER A 18 -11.313 -0.670 5.862 1.00 2.49 C ATOM 236 O SER A 18 -12.009 -0.157 6.740 1.00 3.16 O ATOM 237 CB SER A 18 -9.371 0.918 5.813 1.00 2.71 C ATOM 238 OG SER A 18 -8.265 0.074 6.087 1.00 3.39 O ATOM 0 H SER A 18 -11.270 0.927 3.192 1.00 1.91 H new ATOM 0 HA SER A 18 -9.909 -0.464 4.260 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.030 1.811 5.289 1.00 2.71 H new ATOM 0 HB3 SER A 18 -9.820 1.250 6.749 1.00 2.71 H new ATOM 0 HG SER A 18 -7.454 0.617 6.178 1.00 3.39 H new ATOM 244 N GLN A 19 -11.289 -1.985 5.632 1.00 2.13 N ATOM 245 CA GLN A 19 -12.093 -2.923 6.413 1.00 2.49 C ATOM 246 C GLN A 19 -11.313 -4.207 6.697 1.00 2.28 C ATOM 247 O GLN A 19 -10.305 -4.481 6.050 1.00 2.07 O ATOM 248 CB GLN A 19 -13.390 -3.250 5.667 1.00 2.82 C ATOM 249 CG GLN A 19 -14.440 -2.153 5.757 1.00 3.40 C ATOM 250 CD GLN A 19 -15.289 -2.051 4.501 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.167 -2.880 4.264 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.033 -1.029 3.690 1.00 4.46 N ATOM 0 H GLN A 19 -10.719 -2.424 4.909 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.336 -2.454 7.366 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.159 -3.434 4.618 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.807 -4.174 6.069 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -15.087 -2.344 6.613 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -13.947 -1.197 5.936 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -14.296 -0.364 3.924 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -15.574 -0.910 2.833 1.00 4.46 H new ATOM 261 N ASN A 20 -11.786 -4.993 7.667 1.00 2.65 N ATOM 262 CA ASN A 20 -11.128 -6.251 8.034 1.00 2.67 C ATOM 263 C ASN A 20 -10.974 -7.165 6.821 1.00 2.02 C ATOM 264 O ASN A 20 -9.882 -7.667 6.550 1.00 2.36 O ATOM 265 CB ASN A 20 -11.923 -6.969 9.128 1.00 3.28 C ATOM 266 CG ASN A 20 -11.056 -7.384 10.302 1.00 4.11 C ATOM 267 OD1 ASN A 20 -9.996 -7.982 10.125 1.00 4.65 O ATOM 268 ND2 ASN A 20 -11.504 -7.065 11.512 1.00 4.67 N ATOM 0 H ASN A 20 -12.621 -4.782 8.213 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.134 -6.011 8.413 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -12.719 -6.314 9.483 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -12.401 -7.852 8.704 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -10.963 -7.317 12.339 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -12.389 -6.568 11.614 1.00 4.67 H new ATOM 275 N SER A 21 -12.072 -7.370 6.092 1.00 1.75 N ATOM 276 CA SER A 21 -12.056 -8.216 4.900 1.00 1.96 C ATOM 277 C SER A 21 -11.069 -7.672 3.865 1.00 1.96 C ATOM 278 O SER A 21 -10.357 -8.436 3.214 1.00 2.67 O ATOM 279 CB SER A 21 -13.458 -8.314 4.285 1.00 2.65 C ATOM 280 OG SER A 21 -14.238 -7.171 4.594 1.00 3.14 O ATOM 0 H SER A 21 -12.982 -6.962 6.306 1.00 1.75 H new ATOM 0 HA SER A 21 -11.735 -9.214 5.200 1.00 1.96 H new ATOM 0 HB2 SER A 21 -13.376 -8.419 3.203 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.958 -9.209 4.655 1.00 2.65 H new ATOM 0 HG SER A 21 -15.125 -7.261 4.188 1.00 3.14 H new ATOM 286 N ASN A 22 -11.036 -6.343 3.724 1.00 1.45 N ATOM 287 CA ASN A 22 -10.139 -5.681 2.777 1.00 1.59 C ATOM 288 C ASN A 22 -9.515 -4.434 3.407 1.00 1.50 C ATOM 289 O ASN A 22 -10.081 -3.342 3.330 1.00 1.99 O ATOM 290 CB ASN A 22 -10.903 -5.289 1.508 1.00 2.13 C ATOM 291 CG ASN A 22 -10.876 -6.374 0.447 1.00 2.62 C ATOM 292 OD1 ASN A 22 -11.355 -7.483 0.670 1.00 3.11 O ATOM 293 ND2 ASN A 22 -10.314 -6.055 -0.715 1.00 3.14 N ATOM 0 H ASN A 22 -11.624 -5.703 4.258 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.344 -6.379 2.516 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -11.938 -5.066 1.767 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.473 -4.375 1.098 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -10.268 -6.744 -1.466 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -9.929 -5.121 -0.856 1.00 3.14 H new ATOM 300 N VAL A 23 -8.349 -4.601 4.036 1.00 1.22 N ATOM 301 CA VAL A 23 -7.660 -3.479 4.676 1.00 1.33 C ATOM 302 C VAL A 23 -6.776 -2.745 3.675 1.00 1.18 C ATOM 303 O VAL A 23 -5.917 -3.352 3.031 1.00 1.44 O ATOM 304 CB VAL A 23 -6.794 -3.918 5.883 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.667 -4.255 7.081 1.00 1.78 C ATOM 306 CG2 VAL A 23 -5.903 -5.097 5.521 1.00 1.50 C ATOM 0 H VAL A 23 -7.866 -5.496 4.115 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.442 -2.815 5.044 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.151 -3.080 6.152 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.037 -4.561 7.916 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.247 -3.378 7.366 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.344 -5.069 6.821 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.307 -5.382 6.388 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.522 -5.940 5.213 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.241 -4.815 4.703 1.00 1.50 H new ATOM 316 N ILE A 24 -6.990 -1.436 3.547 1.00 0.95 N ATOM 317 CA ILE A 24 -6.209 -0.621 2.625 1.00 0.84 C ATOM 318 C ILE A 24 -4.834 -0.307 3.218 1.00 0.93 C ATOM 319 O ILE A 24 -4.708 0.514 4.130 1.00 1.20 O ATOM 320 CB ILE A 24 -6.943 0.689 2.247 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.143 1.457 1.195 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.189 1.559 3.475 1.00 1.14 C ATOM 323 CD1 ILE A 24 -6.983 2.404 0.372 1.00 1.07 C ATOM 0 H ILE A 24 -7.697 -0.920 4.071 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.078 -1.200 1.711 1.00 0.84 H new ATOM 0 HB ILE A 24 -7.914 0.425 1.828 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.354 2.022 1.691 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.655 0.745 0.530 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.706 2.471 3.177 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.802 1.012 4.191 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.235 1.816 3.936 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.350 2.915 -0.354 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.756 1.843 -0.152 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.450 3.139 1.027 1.00 1.07 H new ATOM 335 N LEU A 25 -3.808 -0.982 2.703 1.00 0.83 N ATOM 336 CA LEU A 25 -2.444 -0.793 3.188 1.00 0.96 C ATOM 337 C LEU A 25 -1.704 0.252 2.359 1.00 0.97 C ATOM 338 O LEU A 25 -1.919 0.364 1.151 1.00 0.91 O ATOM 339 CB LEU A 25 -1.678 -2.121 3.161 1.00 1.00 C ATOM 340 CG LEU A 25 -2.496 -3.355 3.552 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.618 -4.597 3.572 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.163 -3.148 4.907 1.00 2.07 C ATOM 0 H LEU A 25 -3.896 -1.664 1.950 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.502 -0.436 4.216 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.280 -2.272 2.157 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.824 -2.043 3.834 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.275 -3.500 2.804 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.218 -5.463 3.852 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.191 -4.757 2.582 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.815 -4.463 4.296 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.740 -4.035 5.168 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.400 -2.975 5.666 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.827 -2.285 4.858 1.00 2.07 H new ATOM 354 N PHE A 26 -0.836 1.013 3.022 1.00 1.12 N ATOM 355 CA PHE A 26 -0.057 2.056 2.359 1.00 1.20 C ATOM 356 C PHE A 26 1.367 1.583 2.095 1.00 1.32 C ATOM 357 O PHE A 26 1.888 0.725 2.811 1.00 1.44 O ATOM 358 CB PHE A 26 -0.021 3.325 3.216 1.00 1.34 C ATOM 359 CG PHE A 26 -1.303 4.116 3.205 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.530 3.481 3.330 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.278 5.495 3.078 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.705 4.207 3.328 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.450 6.226 3.074 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.665 5.580 3.200 1.00 1.79 C ATOM 0 H PHE A 26 -0.654 0.926 4.022 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.539 2.278 1.407 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.213 3.049 4.244 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.790 3.964 2.865 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.567 2.406 3.430 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.331 6.005 2.981 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.654 3.701 3.427 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.417 7.301 2.973 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.583 6.150 3.198 1.00 1.79 H new ATOM 374 N CYS A 27 1.995 2.154 1.069 1.00 1.41 N ATOM 375 CA CYS A 27 3.369 1.793 0.715 1.00 1.61 C ATOM 376 C CYS A 27 4.348 2.248 1.798 1.00 1.74 C ATOM 377 O CYS A 27 3.945 2.706 2.869 1.00 1.77 O ATOM 378 CB CYS A 27 3.754 2.460 -0.614 1.00 1.85 C ATOM 379 SG CYS A 27 3.810 1.346 -2.052 1.00 2.57 S ATOM 0 H CYS A 27 1.578 2.866 0.469 1.00 1.41 H new ATOM 0 HA CYS A 27 3.422 0.708 0.621 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.042 3.259 -0.821 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.732 2.927 -0.498 1.00 1.85 H new ATOM 0 HG CYS A 27 2.848 0.476 -1.964 1.00 2.57 H new ATOM 384 N ASP A 28 5.638 2.140 1.495 1.00 1.97 N ATOM 385 CA ASP A 28 6.692 2.558 2.413 1.00 2.26 C ATOM 386 C ASP A 28 7.546 3.681 1.803 1.00 1.98 C ATOM 387 O ASP A 28 8.415 4.243 2.475 1.00 2.42 O ATOM 388 CB ASP A 28 7.572 1.359 2.771 1.00 2.91 C ATOM 389 CG ASP A 28 8.425 1.601 4.001 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.897 2.129 5.001 1.00 4.25 O ATOM 391 OD2 ASP A 28 9.623 1.258 3.966 1.00 4.50 O ATOM 0 H ASP A 28 5.981 1.763 0.612 1.00 1.97 H new ATOM 0 HA ASP A 28 6.225 2.946 3.318 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.939 0.487 2.939 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.220 1.125 1.926 1.00 2.91 H new ATOM 396 N MET A 29 7.302 3.991 0.521 1.00 1.83 N ATOM 397 CA MET A 29 8.049 5.027 -0.193 1.00 2.30 C ATOM 398 C MET A 29 7.124 5.881 -1.073 1.00 2.71 C ATOM 399 O MET A 29 7.215 7.109 -1.073 1.00 3.26 O ATOM 400 CB MET A 29 9.131 4.367 -1.058 1.00 2.40 C ATOM 401 CG MET A 29 9.843 5.321 -2.006 1.00 2.84 C ATOM 402 SD MET A 29 10.858 6.535 -1.137 1.00 3.41 S ATOM 403 CE MET A 29 12.181 6.789 -2.320 1.00 3.85 C ATOM 0 H MET A 29 6.586 3.532 -0.043 1.00 1.83 H new ATOM 0 HA MET A 29 8.511 5.686 0.542 1.00 2.30 H new ATOM 0 HB2 MET A 29 9.870 3.904 -0.404 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.675 3.567 -1.641 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.472 4.748 -2.687 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.104 5.841 -2.616 1.00 2.84 H new ATOM 0 HE1 MET A 29 12.889 7.516 -1.923 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.694 5.844 -2.501 1.00 3.85 H new ATOM 0 HE3 MET A 29 11.765 7.161 -3.256 1.00 3.85 H new ATOM 413 N CYS A 30 6.244 5.216 -1.830 1.00 2.69 N ATOM 414 CA CYS A 30 5.306 5.906 -2.730 1.00 3.19 C ATOM 415 C CYS A 30 4.026 6.340 -2.010 1.00 2.97 C ATOM 416 O CYS A 30 3.349 7.268 -2.454 1.00 3.58 O ATOM 417 CB CYS A 30 4.934 5.004 -3.913 1.00 4.05 C ATOM 418 SG CYS A 30 6.176 3.734 -4.303 1.00 5.06 S ATOM 0 H CYS A 30 6.160 4.200 -1.839 1.00 2.69 H new ATOM 0 HA CYS A 30 5.816 6.800 -3.089 1.00 3.19 H new ATOM 0 HB2 CYS A 30 3.985 4.513 -3.697 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.778 5.626 -4.794 1.00 4.05 H new ATOM 0 HG CYS A 30 6.349 2.964 -3.270 1.00 5.06 H new ATOM 423 N ASN A 31 3.688 5.642 -0.924 1.00 2.45 N ATOM 424 CA ASN A 31 2.476 5.924 -0.151 1.00 2.64 C ATOM 425 C ASN A 31 1.236 5.387 -0.874 1.00 2.09 C ATOM 426 O ASN A 31 0.105 5.739 -0.524 1.00 2.28 O ATOM 427 CB ASN A 31 2.317 7.431 0.111 1.00 3.36 C ATOM 428 CG ASN A 31 3.606 8.093 0.571 1.00 4.18 C ATOM 429 OD1 ASN A 31 4.280 8.765 -0.208 1.00 4.78 O ATOM 430 ND2 ASN A 31 3.955 7.908 1.842 1.00 4.65 N ATOM 0 H ASN A 31 4.243 4.869 -0.557 1.00 2.45 H new ATOM 0 HA ASN A 31 2.575 5.418 0.809 1.00 2.64 H new ATOM 0 HB2 ASN A 31 1.970 7.918 -0.800 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.547 7.584 0.867 1.00 3.36 H new ATOM 0 HD21 ASN A 31 4.810 8.331 2.203 1.00 4.65 H new ATOM 0 HD22 ASN A 31 3.367 7.343 2.455 1.00 4.65 H new ATOM 437 N LEU A 32 1.449 4.530 -1.879 1.00 1.69 N ATOM 438 CA LEU A 32 0.355 3.950 -2.639 1.00 1.44 C ATOM 439 C LEU A 32 -0.571 3.145 -1.731 1.00 1.30 C ATOM 440 O LEU A 32 -0.117 2.276 -0.982 1.00 1.46 O ATOM 441 CB LEU A 32 0.905 3.063 -3.757 1.00 1.76 C ATOM 442 CG LEU A 32 -0.041 2.849 -4.937 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.749 2.547 -6.203 1.00 2.10 C ATOM 444 CD2 LEU A 32 -1.020 1.727 -4.626 1.00 2.03 C ATOM 0 H LEU A 32 2.375 4.227 -2.180 1.00 1.69 H new ATOM 0 HA LEU A 32 -0.224 4.760 -3.082 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.830 3.504 -4.128 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.162 2.091 -3.336 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.610 3.764 -5.104 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.060 2.397 -7.035 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.411 3.383 -6.427 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.342 1.644 -6.055 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.690 1.583 -5.474 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.469 0.805 -4.438 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.604 1.988 -3.743 1.00 2.03 H new ATOM 456 N ALA A 33 -1.866 3.444 -1.794 1.00 1.17 N ATOM 457 CA ALA A 33 -2.851 2.751 -0.970 1.00 1.05 C ATOM 458 C ALA A 33 -3.651 1.741 -1.785 1.00 0.96 C ATOM 459 O ALA A 33 -4.261 2.088 -2.796 1.00 1.10 O ATOM 460 CB ALA A 33 -3.786 3.753 -0.308 1.00 1.13 C ATOM 0 H ALA A 33 -2.257 4.160 -2.406 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.311 2.203 -0.197 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.515 3.221 0.303 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.208 4.429 0.322 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.306 4.328 -1.075 1.00 1.13 H new ATOM 466 N VAL A 34 -3.647 0.489 -1.327 1.00 0.82 N ATOM 467 CA VAL A 34 -4.376 -0.590 -1.992 1.00 0.77 C ATOM 468 C VAL A 34 -4.680 -1.707 -1.004 1.00 0.66 C ATOM 469 O VAL A 34 -3.800 -2.123 -0.246 1.00 0.62 O ATOM 470 CB VAL A 34 -3.585 -1.199 -3.178 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.632 -0.296 -4.401 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.145 -1.492 -2.782 1.00 0.76 C ATOM 0 H VAL A 34 -3.142 0.196 -0.491 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.295 -0.148 -2.377 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.066 -2.141 -3.440 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.067 -0.754 -5.213 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.668 -0.158 -4.712 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.195 0.672 -4.156 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.613 -1.918 -3.633 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.657 -0.567 -2.475 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.132 -2.201 -1.954 1.00 0.76 H new ATOM 482 N HIS A 35 -5.913 -2.205 -1.013 1.00 0.69 N ATOM 483 CA HIS A 35 -6.280 -3.291 -0.112 1.00 0.66 C ATOM 484 C HIS A 35 -5.431 -4.520 -0.415 1.00 0.59 C ATOM 485 O HIS A 35 -5.293 -4.916 -1.575 1.00 0.67 O ATOM 486 CB HIS A 35 -7.767 -3.654 -0.230 1.00 0.77 C ATOM 487 CG HIS A 35 -8.704 -2.498 -0.062 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.346 -1.939 -1.137 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.086 -1.850 1.065 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.101 -0.971 -0.649 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.975 -0.879 0.684 1.00 1.49 N ATOM 0 H HIS A 35 -6.663 -1.880 -1.623 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.098 -2.951 0.907 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.941 -4.107 -1.206 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.004 -4.409 0.519 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.754 -2.059 2.071 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.738 -0.335 -1.246 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.449 -0.215 1.296 1.00 1.49 H new ATOM 499 N GLN A 36 -4.862 -5.119 0.626 1.00 0.62 N ATOM 500 CA GLN A 36 -4.024 -6.312 0.467 1.00 0.70 C ATOM 501 C GLN A 36 -4.775 -7.439 -0.258 1.00 0.75 C ATOM 502 O GLN A 36 -4.152 -8.312 -0.859 1.00 0.89 O ATOM 503 CB GLN A 36 -3.527 -6.817 1.829 1.00 0.86 C ATOM 504 CG GLN A 36 -4.528 -6.641 2.962 1.00 0.88 C ATOM 505 CD GLN A 36 -4.853 -7.940 3.675 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.049 -8.869 3.693 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.038 -8.009 4.270 1.00 0.99 N ATOM 0 H GLN A 36 -4.963 -4.801 1.590 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.168 -6.022 -0.142 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.275 -7.874 1.742 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.608 -6.290 2.086 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.130 -5.927 3.683 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.447 -6.212 2.563 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.676 -7.214 4.230 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.311 -8.857 4.767 1.00 0.99 H new ATOM 516 N GLU A 37 -6.111 -7.395 -0.224 1.00 0.74 N ATOM 517 CA GLU A 37 -6.939 -8.398 -0.897 1.00 0.87 C ATOM 518 C GLU A 37 -7.216 -7.963 -2.331 1.00 0.92 C ATOM 519 O GLU A 37 -7.477 -8.787 -3.210 1.00 1.09 O ATOM 520 CB GLU A 37 -8.258 -8.600 -0.142 1.00 0.93 C ATOM 521 CG GLU A 37 -8.093 -9.284 1.205 1.00 1.48 C ATOM 522 CD GLU A 37 -7.444 -10.647 1.087 1.00 1.94 C ATOM 523 OE1 GLU A 37 -8.117 -11.585 0.612 1.00 2.59 O ATOM 524 OE2 GLU A 37 -6.260 -10.773 1.460 1.00 2.46 O ATOM 0 H GLU A 37 -6.642 -6.673 0.264 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.400 -9.346 -0.909 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.732 -7.630 0.009 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -8.933 -9.192 -0.760 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.490 -8.653 1.858 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -9.070 -9.390 1.677 1.00 1.48 H new ATOM 531 N CYS A 38 -7.144 -6.654 -2.549 1.00 0.83 N ATOM 532 CA CYS A 38 -7.363 -6.056 -3.848 1.00 0.95 C ATOM 533 C CYS A 38 -6.145 -6.269 -4.736 1.00 1.02 C ATOM 534 O CYS A 38 -6.268 -6.588 -5.918 1.00 1.19 O ATOM 535 CB CYS A 38 -7.610 -4.562 -3.666 1.00 0.94 C ATOM 536 SG CYS A 38 -9.287 -4.014 -4.105 1.00 1.48 S ATOM 0 H CYS A 38 -6.929 -5.977 -1.817 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.226 -6.522 -4.323 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.416 -4.299 -2.626 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.891 -4.012 -4.273 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.720 -3.179 -3.207 1.00 1.48 H new ATOM 541 N TYR A 39 -4.963 -6.082 -4.150 1.00 0.92 N ATOM 542 CA TYR A 39 -3.715 -6.246 -4.881 1.00 1.03 C ATOM 543 C TYR A 39 -3.394 -7.725 -5.132 1.00 1.18 C ATOM 544 O TYR A 39 -2.749 -8.063 -6.126 1.00 1.37 O ATOM 545 CB TYR A 39 -2.565 -5.579 -4.121 1.00 0.96 C ATOM 546 CG TYR A 39 -1.469 -5.044 -5.019 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.445 -5.870 -5.462 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.460 -3.714 -5.419 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.562 -5.383 -6.275 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.460 -3.221 -6.233 1.00 1.72 C ATOM 551 CZ TYR A 39 0.549 -4.060 -6.660 1.00 1.59 C ATOM 552 OH TYR A 39 1.552 -3.572 -7.468 1.00 1.87 O ATOM 0 H TYR A 39 -4.847 -5.817 -3.172 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.834 -5.763 -5.851 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.964 -4.760 -3.523 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.134 -6.300 -3.427 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.435 -6.909 -5.167 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.248 -3.055 -5.088 1.00 1.53 H new ATOM 0 HE1 TYR A 39 1.355 -6.037 -6.607 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.467 -2.184 -6.534 1.00 1.72 H new ATOM 0 HH TYR A 39 1.394 -2.622 -7.648 1.00 1.87 H new ATOM 562 N GLY A 40 -3.844 -8.600 -4.228 1.00 1.18 N ATOM 563 CA GLY A 40 -3.592 -10.028 -4.376 1.00 1.43 C ATOM 564 C GLY A 40 -2.881 -10.640 -3.173 1.00 1.35 C ATOM 565 O GLY A 40 -2.825 -11.865 -3.043 1.00 1.68 O ATOM 0 H GLY A 40 -4.378 -8.345 -3.397 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.540 -10.544 -4.531 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -2.989 -10.194 -5.269 1.00 1.43 H new ATOM 569 N VAL A 41 -2.340 -9.790 -2.297 1.00 1.19 N ATOM 570 CA VAL A 41 -1.630 -10.250 -1.101 1.00 1.17 C ATOM 571 C VAL A 41 -2.511 -11.182 -0.260 1.00 1.34 C ATOM 572 O VAL A 41 -3.689 -10.898 -0.036 1.00 1.45 O ATOM 573 CB VAL A 41 -1.170 -9.061 -0.227 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.280 -9.538 0.910 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.453 -8.017 -1.075 1.00 1.28 C ATOM 0 H VAL A 41 -2.380 -8.775 -2.394 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.752 -10.798 -1.444 1.00 1.17 H new ATOM 0 HB VAL A 41 -2.054 -8.597 0.209 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.031 -8.684 1.511 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.833 -10.240 1.535 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.600 -10.033 0.500 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.137 -7.188 -0.441 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.421 -8.468 -1.545 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.129 -7.647 -1.846 1.00 1.28 H new ATOM 585 N PRO A 42 -1.949 -12.314 0.211 1.00 1.57 N ATOM 586 CA PRO A 42 -2.690 -13.291 1.023 1.00 1.85 C ATOM 587 C PRO A 42 -3.226 -12.691 2.324 1.00 1.54 C ATOM 588 O PRO A 42 -4.413 -12.822 2.629 1.00 1.66 O ATOM 589 CB PRO A 42 -1.659 -14.388 1.315 1.00 2.31 C ATOM 590 CG PRO A 42 -0.333 -13.753 1.073 1.00 2.31 C ATOM 591 CD PRO A 42 -0.555 -12.737 -0.011 1.00 1.78 C ATOM 0 HA PRO A 42 -3.574 -13.656 0.500 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -1.743 -14.744 2.342 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.807 -15.250 0.665 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.045 -13.281 1.980 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.405 -14.495 0.768 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.139 -11.900 0.072 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.417 -13.168 -1.003 1.00 1.78 H new ATOM 599 N TYR A 43 -2.349 -12.036 3.088 1.00 1.33 N ATOM 600 CA TYR A 43 -2.742 -11.420 4.352 1.00 1.25 C ATOM 601 C TYR A 43 -1.812 -10.260 4.707 1.00 1.39 C ATOM 602 O TYR A 43 -0.843 -9.986 3.995 1.00 1.72 O ATOM 603 CB TYR A 43 -2.750 -12.467 5.472 1.00 1.44 C ATOM 604 CG TYR A 43 -1.369 -12.938 5.877 1.00 1.93 C ATOM 605 CD1 TYR A 43 -0.580 -13.663 4.997 1.00 2.52 C ATOM 606 CD2 TYR A 43 -0.861 -12.658 7.136 1.00 2.76 C ATOM 607 CE1 TYR A 43 0.680 -14.096 5.359 1.00 3.43 C ATOM 608 CE2 TYR A 43 0.398 -13.087 7.509 1.00 3.65 C ATOM 609 CZ TYR A 43 1.165 -13.807 6.618 1.00 3.86 C ATOM 610 OH TYR A 43 2.420 -14.237 6.984 1.00 4.92 O ATOM 0 H TYR A 43 -1.364 -11.920 2.852 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.750 -11.020 4.240 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -3.252 -12.048 6.345 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -3.337 -13.327 5.149 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -0.958 -13.893 4.012 1.00 2.52 H new ATOM 0 HD2 TYR A 43 -1.459 -12.095 7.837 1.00 2.76 H new ATOM 0 HE1 TYR A 43 1.283 -14.658 4.661 1.00 3.43 H new ATOM 0 HE2 TYR A 43 0.779 -12.860 8.493 1.00 3.65 H new ATOM 0 HH TYR A 43 2.610 -13.949 7.901 1.00 4.92 H new ATOM 620 N ILE A 44 -2.116 -9.581 5.812 1.00 1.56 N ATOM 621 CA ILE A 44 -1.315 -8.448 6.265 1.00 1.89 C ATOM 622 C ILE A 44 0.045 -8.915 6.788 1.00 2.05 C ATOM 623 O ILE A 44 0.116 -9.781 7.662 1.00 2.28 O ATOM 624 CB ILE A 44 -2.031 -7.636 7.372 1.00 2.26 C ATOM 625 CG1 ILE A 44 -3.468 -7.299 6.950 1.00 2.82 C ATOM 626 CG2 ILE A 44 -1.259 -6.358 7.685 1.00 2.63 C ATOM 627 CD1 ILE A 44 -4.511 -8.246 7.509 1.00 3.46 C ATOM 0 H ILE A 44 -2.913 -9.797 6.410 1.00 1.56 H new ATOM 0 HA ILE A 44 -1.173 -7.802 5.399 1.00 1.89 H new ATOM 0 HB ILE A 44 -2.068 -8.248 8.273 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -3.702 -6.285 7.273 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.528 -7.309 5.862 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.778 -5.801 8.465 1.00 2.63 H new ATOM 0 HG22 ILE A 44 -0.256 -6.613 8.027 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -1.190 -5.745 6.786 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -5.500 -7.942 7.166 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -4.304 -9.259 7.165 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -4.481 -8.219 8.598 1.00 3.46 H new ATOM 639 N PRO A 45 1.146 -8.346 6.254 1.00 2.07 N ATOM 640 CA PRO A 45 2.509 -8.707 6.668 1.00 2.37 C ATOM 641 C PRO A 45 2.860 -8.174 8.060 1.00 2.75 C ATOM 642 O PRO A 45 2.016 -7.591 8.743 1.00 2.88 O ATOM 643 CB PRO A 45 3.385 -8.044 5.604 1.00 2.32 C ATOM 644 CG PRO A 45 2.588 -6.877 5.137 1.00 2.13 C ATOM 645 CD PRO A 45 1.147 -7.305 5.205 1.00 1.97 C ATOM 0 HA PRO A 45 2.641 -9.787 6.740 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.343 -7.730 6.018 1.00 2.32 H new ATOM 0 HB3 PRO A 45 3.602 -8.730 4.785 1.00 2.32 H new ATOM 0 HG2 PRO A 45 2.766 -6.006 5.767 1.00 2.13 H new ATOM 0 HG3 PRO A 45 2.864 -6.597 4.120 1.00 2.13 H new ATOM 0 HD2 PRO A 45 0.493 -6.473 5.465 1.00 1.97 H new ATOM 0 HD3 PRO A 45 0.799 -7.698 4.249 1.00 1.97 H new ATOM 653 N GLU A 46 4.113 -8.380 8.471 1.00 3.10 N ATOM 654 CA GLU A 46 4.581 -7.922 9.782 1.00 3.50 C ATOM 655 C GLU A 46 4.792 -6.406 9.809 1.00 3.03 C ATOM 656 O GLU A 46 4.386 -5.737 10.760 1.00 3.32 O ATOM 657 CB GLU A 46 5.877 -8.645 10.177 1.00 3.94 C ATOM 658 CG GLU A 46 7.051 -8.393 9.233 1.00 4.72 C ATOM 659 CD GLU A 46 8.265 -9.250 9.554 1.00 5.19 C ATOM 660 OE1 GLU A 46 8.101 -10.476 9.729 1.00 5.53 O ATOM 661 OE2 GLU A 46 9.381 -8.694 9.625 1.00 5.58 O ATOM 0 H GLU A 46 4.821 -8.860 7.916 1.00 3.10 H new ATOM 0 HA GLU A 46 3.805 -8.164 10.508 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.161 -8.333 11.182 1.00 3.94 H new ATOM 0 HB3 GLU A 46 5.683 -9.717 10.218 1.00 3.94 H new ATOM 0 HG2 GLU A 46 6.735 -8.589 8.208 1.00 4.72 H new ATOM 0 HG3 GLU A 46 7.332 -7.341 9.284 1.00 4.72 H new ATOM 668 N GLY A 47 5.433 -5.874 8.767 1.00 2.57 N ATOM 669 CA GLY A 47 5.692 -4.444 8.701 1.00 2.25 C ATOM 670 C GLY A 47 4.635 -3.697 7.910 1.00 1.99 C ATOM 671 O GLY A 47 3.441 -3.815 8.192 1.00 2.73 O ATOM 0 H GLY A 47 5.777 -6.408 7.969 1.00 2.57 H new ATOM 0 HA2 GLY A 47 5.738 -4.039 9.712 1.00 2.25 H new ATOM 0 HA3 GLY A 47 6.668 -4.276 8.246 1.00 2.25 H new ATOM 675 N GLN A 48 5.074 -2.928 6.915 1.00 1.64 N ATOM 676 CA GLN A 48 4.156 -2.161 6.076 1.00 2.18 C ATOM 677 C GLN A 48 3.989 -2.830 4.705 1.00 1.91 C ATOM 678 O GLN A 48 4.197 -4.038 4.571 1.00 1.93 O ATOM 679 CB GLN A 48 4.658 -0.715 5.932 1.00 2.91 C ATOM 680 CG GLN A 48 5.958 -0.579 5.146 1.00 3.68 C ATOM 681 CD GLN A 48 7.192 -0.805 6.004 1.00 4.64 C ATOM 682 OE1 GLN A 48 7.997 -1.695 5.726 1.00 5.09 O ATOM 683 NE2 GLN A 48 7.352 0.001 7.049 1.00 5.34 N ATOM 0 H GLN A 48 6.058 -2.820 6.671 1.00 1.64 H new ATOM 0 HA GLN A 48 3.177 -2.137 6.554 1.00 2.18 H new ATOM 0 HB2 GLN A 48 3.886 -0.122 5.441 1.00 2.91 H new ATOM 0 HB3 GLN A 48 4.802 -0.292 6.926 1.00 2.91 H new ATOM 0 HG2 GLN A 48 5.957 -1.295 4.324 1.00 3.68 H new ATOM 0 HG3 GLN A 48 6.007 0.416 4.703 1.00 3.68 H new ATOM 0 HE21 GLN A 48 6.662 0.726 7.244 1.00 5.34 H new ATOM 0 HE22 GLN A 48 8.165 -0.105 7.655 1.00 5.34 H new ATOM 692 N TRP A 49 3.613 -2.048 3.690 1.00 2.10 N ATOM 693 CA TRP A 49 3.426 -2.576 2.346 1.00 1.86 C ATOM 694 C TRP A 49 4.450 -1.990 1.379 1.00 1.50 C ATOM 695 O TRP A 49 4.759 -0.799 1.434 1.00 1.57 O ATOM 696 CB TRP A 49 2.012 -2.273 1.842 1.00 2.07 C ATOM 697 CG TRP A 49 1.680 -2.998 0.577 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.577 -4.345 0.421 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.425 -2.421 -0.710 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.271 -4.649 -0.883 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.171 -3.483 -1.598 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.383 -1.111 -1.197 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.884 -3.277 -2.945 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.096 -0.908 -2.536 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.850 -1.986 -3.394 1.00 1.26 C ATOM 0 H TRP A 49 3.433 -1.048 3.778 1.00 2.10 H new ATOM 0 HA TRP A 49 3.567 -3.656 2.392 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.290 -2.546 2.612 1.00 2.07 H new ATOM 0 HB3 TRP A 49 1.912 -1.200 1.678 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.716 -5.071 1.209 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.140 -5.588 -1.258 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.571 -0.274 -0.541 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.695 -4.106 -3.610 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.061 0.099 -2.925 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.628 -1.794 -4.433 1.00 1.26 H new ATOM 716 N LEU A 50 4.963 -2.834 0.487 1.00 1.29 N ATOM 717 CA LEU A 50 5.939 -2.409 -0.512 1.00 1.10 C ATOM 718 C LEU A 50 5.469 -2.824 -1.902 1.00 1.01 C ATOM 719 O LEU A 50 5.517 -4.007 -2.249 1.00 1.05 O ATOM 720 CB LEU A 50 7.321 -3.017 -0.229 1.00 1.13 C ATOM 721 CG LEU A 50 8.141 -2.331 0.873 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.436 -0.883 0.504 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.423 -2.409 2.214 1.00 2.25 C ATOM 0 H LEU A 50 4.717 -3.822 0.436 1.00 1.29 H new ATOM 0 HA LEU A 50 6.026 -1.324 -0.463 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.187 -4.064 0.043 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.901 -2.998 -1.152 1.00 1.13 H new ATOM 0 HG LEU A 50 9.090 -2.860 0.966 1.00 1.37 H new ATOM 0 HD11 LEU A 50 9.018 -0.416 1.299 1.00 1.45 H new ATOM 0 HD12 LEU A 50 9.003 -0.853 -0.426 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.498 -0.342 0.375 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.024 -1.916 2.978 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.455 -1.913 2.138 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.275 -3.454 2.487 1.00 2.25 H new ATOM 735 N CYS A 51 5.012 -1.853 -2.690 1.00 1.04 N ATOM 736 CA CYS A 51 4.530 -2.122 -4.046 1.00 1.10 C ATOM 737 C CYS A 51 5.603 -2.847 -4.871 1.00 1.15 C ATOM 738 O CYS A 51 6.758 -2.943 -4.453 1.00 1.15 O ATOM 739 CB CYS A 51 4.111 -0.814 -4.731 1.00 1.28 C ATOM 740 SG CYS A 51 5.492 0.309 -5.119 1.00 2.02 S ATOM 0 H CYS A 51 4.965 -0.872 -2.414 1.00 1.04 H new ATOM 0 HA CYS A 51 3.658 -2.773 -3.980 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.584 -1.054 -5.654 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.404 -0.291 -4.087 1.00 1.28 H new ATOM 0 HG CYS A 51 5.258 1.479 -4.603 1.00 2.02 H new ATOM 745 N ARG A 52 5.216 -3.369 -6.037 1.00 1.26 N ATOM 746 CA ARG A 52 6.153 -4.096 -6.904 1.00 1.42 C ATOM 747 C ARG A 52 7.388 -3.258 -7.256 1.00 1.50 C ATOM 748 O ARG A 52 8.473 -3.804 -7.471 1.00 1.61 O ATOM 749 CB ARG A 52 5.457 -4.553 -8.187 1.00 1.61 C ATOM 750 CG ARG A 52 5.839 -5.962 -8.612 1.00 1.88 C ATOM 751 CD ARG A 52 6.010 -6.071 -10.120 1.00 2.15 C ATOM 752 NE ARG A 52 7.409 -6.269 -10.507 1.00 2.66 N ATOM 753 CZ ARG A 52 8.059 -7.433 -10.402 1.00 3.21 C ATOM 754 NH1 ARG A 52 7.453 -8.506 -9.896 1.00 3.46 N ATOM 755 NH2 ARG A 52 9.323 -7.524 -10.806 1.00 4.03 N ATOM 0 H ARG A 52 4.266 -3.304 -6.403 1.00 1.26 H new ATOM 0 HA ARG A 52 6.490 -4.967 -6.343 1.00 1.42 H new ATOM 0 HB2 ARG A 52 4.378 -4.505 -8.043 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.702 -3.860 -8.991 1.00 1.61 H new ATOM 0 HG2 ARG A 52 6.767 -6.251 -8.119 1.00 1.88 H new ATOM 0 HG3 ARG A 52 5.071 -6.662 -8.282 1.00 1.88 H new ATOM 0 HD2 ARG A 52 5.411 -6.902 -10.492 1.00 2.15 H new ATOM 0 HD3 ARG A 52 5.629 -5.166 -10.593 1.00 2.15 H new ATOM 0 HE ARG A 52 7.919 -5.469 -10.880 1.00 2.66 H new ATOM 0 HH11 ARG A 52 6.484 -8.445 -9.584 1.00 3.46 H new ATOM 0 HH12 ARG A 52 7.958 -9.389 -9.821 1.00 3.46 H new ATOM 0 HH21 ARG A 52 9.794 -6.707 -11.195 1.00 4.03 H new ATOM 0 HH22 ARG A 52 9.821 -8.411 -10.727 1.00 4.03 H new ATOM 769 N HIS A 53 7.225 -1.935 -7.287 1.00 1.54 N ATOM 770 CA HIS A 53 8.328 -1.022 -7.585 1.00 1.68 C ATOM 771 C HIS A 53 9.095 -0.706 -6.309 1.00 1.52 C ATOM 772 O HIS A 53 10.276 -0.360 -6.339 1.00 1.58 O ATOM 773 CB HIS A 53 7.799 0.271 -8.214 1.00 1.89 C ATOM 774 CG HIS A 53 7.146 0.069 -9.548 1.00 2.25 C ATOM 775 ND1 HIS A 53 6.435 1.057 -10.196 1.00 2.70 N ATOM 776 CD2 HIS A 53 7.100 -1.017 -10.359 1.00 2.82 C ATOM 777 CE1 HIS A 53 5.981 0.589 -11.344 1.00 3.10 C ATOM 778 NE2 HIS A 53 6.371 -0.666 -11.467 1.00 3.17 N ATOM 0 H HIS A 53 6.335 -1.470 -7.108 1.00 1.54 H new ATOM 0 HA HIS A 53 8.999 -1.503 -8.297 1.00 1.68 H new ATOM 0 HB2 HIS A 53 7.081 0.728 -7.533 1.00 1.89 H new ATOM 0 HB3 HIS A 53 8.624 0.974 -8.326 1.00 1.89 H new ATOM 0 HD2 HIS A 53 7.553 -1.979 -10.168 1.00 2.82 H new ATOM 0 HE1 HIS A 53 5.390 1.140 -12.061 1.00 3.10 H new ATOM 0 HE2 HIS A 53 6.164 -1.276 -12.258 1.00 3.17 H new ATOM 787 N CYS A 54 8.392 -0.838 -5.191 1.00 1.39 N ATOM 788 CA CYS A 54 8.942 -0.590 -3.876 1.00 1.32 C ATOM 789 C CYS A 54 9.907 -1.705 -3.489 1.00 1.19 C ATOM 790 O CYS A 54 11.069 -1.451 -3.165 1.00 1.24 O ATOM 791 CB CYS A 54 7.787 -0.519 -2.884 1.00 1.39 C ATOM 792 SG CYS A 54 7.573 1.095 -2.078 1.00 1.89 S ATOM 0 H CYS A 54 7.413 -1.124 -5.178 1.00 1.39 H new ATOM 0 HA CYS A 54 9.496 0.349 -3.871 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.864 -0.775 -3.404 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.940 -1.276 -2.115 1.00 1.39 H new ATOM 0 HG CYS A 54 6.305 1.366 -1.978 1.00 1.89 H new