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 158:sc= 0.923 USER MOD Set 1.2: A 13 CYS SG : rot -55:sc= -0.63 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -1.3 K(o=-3.3,f=-5.1) USER MOD Set 1.4: A 38 CYS SG : rot 136:sc= -2.27 USER MOD Set 2.1: A 27 CYS SG : rot 46:sc= 1.06 USER MOD Set 2.2: A 30 CYS SG : rot 149:sc= 0.593 USER MOD Set 2.3: A 51 CYS SG : rot 177:sc= -1.98! USER MOD Set 2.4: A 54 CYS SG : rot 78:sc= -1.41 USER MOD Single : A 11 SER OG : rot 180:sc= -0.164 USER MOD Single : A 14 MET CE :methyl 180:sc= -0.0116 (180deg=-0.0116) USER MOD Single : A 18 SER OG : rot 180:sc= -1.24 USER MOD Single : A 19 GLN : amide:sc= -0.0044 X(o=-0.0044,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 91:sc= 0.0391 USER MOD Single : A 22 ASN : amide:sc= -0.967 K(o=-0.97,f=-3.6!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc=-0.00873 X(o=-0.0087,f=0) USER MOD Single : A 36 GLN : amide:sc= -1.24 K(o=-1.2,f=-3.4!) USER MOD Single : A 39 TYR OH : rot 180:sc=-0.00836 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0.417 K(o=0.42,f=-12!) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=-0.00074) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -5.055 8.832 0.567 1.00 1.36 N ATOM 107 CA ALA A 8 -5.645 7.693 1.266 1.00 1.52 C ATOM 108 C ALA A 8 -6.828 7.114 0.487 1.00 1.56 C ATOM 109 O ALA A 8 -7.977 7.196 0.925 1.00 1.92 O ATOM 110 CB ALA A 8 -6.066 8.095 2.673 1.00 1.86 C ATOM 0 HA ALA A 8 -4.888 6.913 1.341 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.504 7.236 3.181 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.194 8.440 3.229 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.802 8.897 2.617 1.00 1.86 H new ATOM 116 N VAL A 9 -6.528 6.527 -0.670 1.00 1.42 N ATOM 117 CA VAL A 9 -7.548 5.926 -1.526 1.00 1.48 C ATOM 118 C VAL A 9 -6.960 4.769 -2.338 1.00 1.38 C ATOM 119 O VAL A 9 -5.911 4.916 -2.966 1.00 1.50 O ATOM 120 CB VAL A 9 -8.171 6.961 -2.497 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.079 7.929 -1.750 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.090 7.718 -3.256 1.00 1.71 C ATOM 0 H VAL A 9 -5.579 6.455 -1.038 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.333 5.553 -0.868 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.776 6.416 -3.222 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.504 8.645 -2.453 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.883 7.374 -1.267 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.501 8.461 -0.995 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -7.555 8.438 -3.930 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.450 8.245 -2.548 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.491 7.014 -3.834 1.00 1.71 H new ATOM 132 N CYS A 10 -7.637 3.618 -2.317 1.00 1.22 N ATOM 133 CA CYS A 10 -7.176 2.439 -3.050 1.00 1.15 C ATOM 134 C CYS A 10 -7.141 2.704 -4.558 1.00 1.28 C ATOM 135 O CYS A 10 -7.889 3.537 -5.067 1.00 1.45 O ATOM 136 CB CYS A 10 -8.069 1.235 -2.738 1.00 1.07 C ATOM 137 SG CYS A 10 -7.718 -0.244 -3.745 1.00 1.15 S ATOM 0 H CYS A 10 -8.505 3.479 -1.800 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.160 2.215 -2.725 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -7.956 0.978 -1.685 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.110 1.522 -2.886 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.161 -1.301 -3.132 1.00 1.15 H new ATOM 142 N SER A 11 -6.253 1.999 -5.262 1.00 1.24 N ATOM 143 CA SER A 11 -6.105 2.162 -6.709 1.00 1.40 C ATOM 144 C SER A 11 -6.734 1.001 -7.489 1.00 1.40 C ATOM 145 O SER A 11 -7.131 1.176 -8.642 1.00 1.56 O ATOM 146 CB SER A 11 -4.623 2.299 -7.073 1.00 1.47 C ATOM 147 OG SER A 11 -3.970 1.040 -7.058 1.00 1.98 O ATOM 0 H SER A 11 -5.624 1.308 -4.852 1.00 1.24 H new ATOM 0 HA SER A 11 -6.637 3.070 -6.992 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.529 2.748 -8.062 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.134 2.973 -6.369 1.00 1.47 H new ATOM 0 HG SER A 11 -3.027 1.158 -7.296 1.00 1.98 H new ATOM 153 N ILE A 12 -6.823 -0.182 -6.870 1.00 1.28 N ATOM 154 CA ILE A 12 -7.406 -1.345 -7.535 1.00 1.31 C ATOM 155 C ILE A 12 -8.921 -1.199 -7.668 1.00 1.40 C ATOM 156 O ILE A 12 -9.506 -1.609 -8.673 1.00 1.61 O ATOM 157 CB ILE A 12 -7.093 -2.656 -6.770 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.645 -3.090 -7.012 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.059 -3.764 -7.183 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.694 -2.685 -5.904 1.00 1.25 C ATOM 0 H ILE A 12 -6.501 -0.355 -5.918 1.00 1.28 H new ATOM 0 HA ILE A 12 -6.956 -1.398 -8.527 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.222 -2.467 -5.704 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.614 -4.173 -7.127 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.298 -2.660 -7.952 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.823 -4.676 -6.635 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.081 -3.459 -6.957 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -7.964 -3.949 -8.253 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.687 -3.027 -6.145 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.694 -1.600 -5.803 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.015 -3.137 -4.966 1.00 1.25 H new ATOM 172 N CYS A 13 -9.550 -0.640 -6.636 1.00 1.32 N ATOM 173 CA CYS A 13 -10.999 -0.471 -6.619 1.00 1.45 C ATOM 174 C CYS A 13 -11.427 0.987 -6.381 1.00 1.60 C ATOM 175 O CYS A 13 -12.621 1.294 -6.431 1.00 1.99 O ATOM 176 CB CYS A 13 -11.592 -1.384 -5.545 1.00 1.73 C ATOM 177 SG CYS A 13 -11.430 -0.749 -3.843 1.00 1.95 S ATOM 0 H CYS A 13 -9.077 -0.296 -5.800 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.380 -0.745 -7.603 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.649 -1.541 -5.762 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.106 -2.358 -5.604 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.179 -0.501 -3.590 1.00 1.95 H new ATOM 182 N MET A 14 -10.465 1.883 -6.133 1.00 1.69 N ATOM 183 CA MET A 14 -10.763 3.300 -5.901 1.00 2.17 C ATOM 184 C MET A 14 -11.693 3.489 -4.698 1.00 2.06 C ATOM 185 O MET A 14 -12.871 3.818 -4.857 1.00 2.62 O ATOM 186 CB MET A 14 -11.382 3.929 -7.155 1.00 2.86 C ATOM 187 CG MET A 14 -10.355 4.426 -8.162 1.00 3.62 C ATOM 188 SD MET A 14 -9.685 3.099 -9.184 1.00 4.59 S ATOM 189 CE MET A 14 -8.161 3.846 -9.755 1.00 5.20 C ATOM 0 H MET A 14 -9.473 1.651 -6.088 1.00 1.69 H new ATOM 0 HA MET A 14 -9.822 3.804 -5.679 1.00 2.17 H new ATOM 0 HB2 MET A 14 -12.026 3.195 -7.639 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.018 4.763 -6.856 1.00 2.86 H new ATOM 0 HG2 MET A 14 -10.815 5.177 -8.804 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.540 4.917 -7.631 1.00 3.62 H new ATOM 0 HE1 MET A 14 -7.632 3.145 -10.401 1.00 5.20 H new ATOM 0 HE2 MET A 14 -8.388 4.754 -10.314 1.00 5.20 H new ATOM 0 HE3 MET A 14 -7.534 4.094 -8.898 1.00 5.20 H new ATOM 199 N ASP A 15 -11.152 3.286 -3.494 1.00 1.75 N ATOM 200 CA ASP A 15 -11.925 3.437 -2.261 1.00 1.84 C ATOM 201 C ASP A 15 -11.006 3.693 -1.066 1.00 1.75 C ATOM 202 O ASP A 15 -9.958 3.058 -0.930 1.00 2.34 O ATOM 203 CB ASP A 15 -12.777 2.189 -1.997 1.00 2.15 C ATOM 204 CG ASP A 15 -14.172 2.296 -2.591 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.857 3.304 -2.320 1.00 2.91 O ATOM 206 OD2 ASP A 15 -14.578 1.370 -3.322 1.00 3.12 O ATOM 0 H ASP A 15 -10.179 3.016 -3.348 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.583 4.296 -2.388 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -12.275 1.316 -2.414 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.856 2.028 -0.922 1.00 2.15 H new ATOM 211 N GLY A 16 -11.409 4.624 -0.201 1.00 1.75 N ATOM 212 CA GLY A 16 -10.616 4.949 0.975 1.00 1.76 C ATOM 213 C GLY A 16 -11.262 4.464 2.261 1.00 1.79 C ATOM 214 O GLY A 16 -11.378 5.223 3.224 1.00 2.31 O ATOM 0 H GLY A 16 -12.272 5.160 -0.294 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.627 4.502 0.878 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.474 6.028 1.027 1.00 1.76 H new ATOM 218 N GLU A 17 -11.687 3.198 2.275 1.00 1.63 N ATOM 219 CA GLU A 17 -12.328 2.614 3.451 1.00 1.86 C ATOM 220 C GLU A 17 -11.608 1.343 3.904 1.00 2.02 C ATOM 221 O GLU A 17 -11.723 0.292 3.269 1.00 2.77 O ATOM 222 CB GLU A 17 -13.801 2.305 3.155 1.00 2.00 C ATOM 223 CG GLU A 17 -14.748 3.425 3.551 1.00 2.22 C ATOM 224 CD GLU A 17 -15.134 4.300 2.375 1.00 2.84 C ATOM 225 OE1 GLU A 17 -14.410 5.282 2.105 1.00 3.35 O ATOM 226 OE2 GLU A 17 -16.157 4.004 1.724 1.00 3.24 O ATOM 0 H GLU A 17 -11.598 2.560 1.484 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.269 3.343 4.259 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.915 2.104 2.090 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.086 1.395 3.683 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -15.648 2.997 3.992 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -14.278 4.040 4.319 1.00 2.22 H new ATOM 233 N SER A 18 -10.867 1.451 5.007 1.00 1.91 N ATOM 234 CA SER A 18 -10.124 0.317 5.559 1.00 2.27 C ATOM 235 C SER A 18 -11.058 -0.641 6.304 1.00 2.49 C ATOM 236 O SER A 18 -11.800 -0.225 7.197 1.00 3.16 O ATOM 237 CB SER A 18 -9.026 0.808 6.509 1.00 2.71 C ATOM 238 OG SER A 18 -8.551 2.092 6.132 1.00 3.39 O ATOM 0 H SER A 18 -10.765 2.316 5.538 1.00 1.91 H new ATOM 0 HA SER A 18 -9.666 -0.219 4.727 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.414 0.846 7.527 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.199 0.098 6.509 1.00 2.71 H new ATOM 0 HG SER A 18 -7.853 2.379 6.757 1.00 3.39 H new ATOM 244 N GLN A 19 -11.014 -1.921 5.930 1.00 2.13 N ATOM 245 CA GLN A 19 -11.856 -2.941 6.560 1.00 2.49 C ATOM 246 C GLN A 19 -11.133 -4.290 6.623 1.00 2.28 C ATOM 247 O GLN A 19 -10.193 -4.530 5.870 1.00 2.07 O ATOM 248 CB GLN A 19 -13.169 -3.090 5.789 1.00 2.82 C ATOM 249 CG GLN A 19 -14.380 -2.558 6.541 1.00 3.40 C ATOM 250 CD GLN A 19 -15.591 -3.463 6.412 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.595 -3.093 5.807 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.504 -4.659 6.986 1.00 4.46 N ATOM 0 H GLN A 19 -10.404 -2.277 5.194 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.071 -2.619 7.579 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.083 -2.566 4.837 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.328 -4.144 5.559 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.127 -2.444 7.595 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.630 -1.566 6.164 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -14.652 -4.927 7.479 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -16.289 -5.308 6.934 1.00 4.46 H new ATOM 261 N ASN A 20 -11.581 -5.167 7.527 1.00 2.65 N ATOM 262 CA ASN A 20 -10.976 -6.496 7.687 1.00 2.67 C ATOM 263 C ASN A 20 -10.915 -7.246 6.357 1.00 2.02 C ATOM 264 O ASN A 20 -9.863 -7.763 5.978 1.00 2.36 O ATOM 265 CB ASN A 20 -11.763 -7.324 8.708 1.00 3.28 C ATOM 266 CG ASN A 20 -11.160 -7.262 10.098 1.00 4.11 C ATOM 267 OD1 ASN A 20 -11.475 -6.367 10.883 1.00 4.65 O ATOM 268 ND2 ASN A 20 -10.288 -8.214 10.411 1.00 4.67 N ATOM 0 H ASN A 20 -12.360 -4.982 8.159 1.00 2.65 H new ATOM 0 HA ASN A 20 -9.957 -6.350 8.047 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -12.792 -6.965 8.746 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.799 -8.362 8.378 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -9.851 -8.222 11.333 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -10.056 -8.937 9.730 1.00 4.67 H new ATOM 275 N SER A 21 -12.044 -7.297 5.653 1.00 1.75 N ATOM 276 CA SER A 21 -12.113 -7.983 4.363 1.00 1.96 C ATOM 277 C SER A 21 -11.192 -7.316 3.339 1.00 1.96 C ATOM 278 O SER A 21 -10.627 -7.985 2.475 1.00 2.67 O ATOM 279 CB SER A 21 -13.553 -8.008 3.840 1.00 2.65 C ATOM 280 OG SER A 21 -14.486 -8.046 4.908 1.00 3.14 O ATOM 0 H SER A 21 -12.922 -6.873 5.953 1.00 1.75 H new ATOM 0 HA SER A 21 -11.777 -9.009 4.511 1.00 1.96 H new ATOM 0 HB2 SER A 21 -13.735 -7.126 3.226 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.695 -8.878 3.199 1.00 2.65 H new ATOM 0 HG SER A 21 -14.733 -7.132 5.159 1.00 3.14 H new ATOM 286 N ASN A 22 -11.045 -5.993 3.443 1.00 1.45 N ATOM 287 CA ASN A 22 -10.192 -5.234 2.531 1.00 1.59 C ATOM 288 C ASN A 22 -9.481 -4.098 3.270 1.00 1.50 C ATOM 289 O ASN A 22 -9.992 -2.977 3.344 1.00 1.99 O ATOM 290 CB ASN A 22 -11.017 -4.676 1.361 1.00 2.13 C ATOM 291 CG ASN A 22 -12.188 -3.816 1.810 1.00 2.62 C ATOM 292 OD1 ASN A 22 -12.928 -4.181 2.723 1.00 3.11 O ATOM 293 ND2 ASN A 22 -12.364 -2.665 1.167 1.00 3.14 N ATOM 0 H ASN A 22 -11.508 -5.425 4.153 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.435 -5.910 2.133 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -10.367 -4.085 0.716 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -11.392 -5.505 0.762 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -13.135 -2.049 1.426 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -11.728 -2.398 0.415 1.00 3.14 H new ATOM 300 N VAL A 23 -8.304 -4.393 3.826 1.00 1.22 N ATOM 301 CA VAL A 23 -7.533 -3.390 4.563 1.00 1.33 C ATOM 302 C VAL A 23 -6.649 -2.583 3.619 1.00 1.18 C ATOM 303 O VAL A 23 -5.759 -3.133 2.966 1.00 1.44 O ATOM 304 CB VAL A 23 -6.653 -4.015 5.672 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.513 -4.667 6.743 1.00 1.78 C ATOM 306 CG2 VAL A 23 -5.669 -5.019 5.091 1.00 1.50 C ATOM 0 H VAL A 23 -7.866 -5.313 3.780 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.262 -2.734 5.039 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.081 -3.211 6.135 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -6.872 -5.099 7.511 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.164 -3.918 7.193 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.121 -5.452 6.294 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.064 -5.442 5.893 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.217 -5.817 4.590 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.020 -4.518 4.373 1.00 1.50 H new ATOM 316 N ILE A 24 -6.902 -1.277 3.547 1.00 0.95 N ATOM 317 CA ILE A 24 -6.127 -0.398 2.681 1.00 0.84 C ATOM 318 C ILE A 24 -4.764 -0.094 3.303 1.00 0.93 C ATOM 319 O ILE A 24 -4.654 0.688 4.248 1.00 1.20 O ATOM 320 CB ILE A 24 -6.890 0.913 2.374 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.133 1.733 1.330 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.121 1.732 3.639 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.038 2.575 0.460 1.00 1.07 C ATOM 0 H ILE A 24 -7.636 -0.808 4.077 1.00 0.95 H new ATOM 0 HA ILE A 24 -5.970 -0.919 1.736 1.00 0.84 H new ATOM 0 HB ILE A 24 -7.868 0.648 1.971 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.420 2.383 1.836 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.556 1.059 0.697 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.659 2.646 3.388 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.708 1.148 4.348 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.161 1.988 4.087 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.437 3.132 -0.259 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.735 1.928 -0.073 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.596 3.273 1.084 1.00 1.07 H new ATOM 335 N LEU A 25 -3.728 -0.742 2.773 1.00 0.83 N ATOM 336 CA LEU A 25 -2.370 -0.568 3.278 1.00 0.96 C ATOM 337 C LEU A 25 -1.591 0.445 2.445 1.00 0.97 C ATOM 338 O LEU A 25 -1.761 0.525 1.227 1.00 0.91 O ATOM 339 CB LEU A 25 -1.633 -1.911 3.291 1.00 1.00 C ATOM 340 CG LEU A 25 -2.490 -3.110 3.715 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.705 -4.409 3.587 1.00 0.96 C ATOM 342 CD2 LEU A 25 -2.994 -2.925 5.140 1.00 2.07 C ATOM 0 H LEU A 25 -3.805 -1.394 1.992 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.440 -0.186 4.296 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.235 -2.101 2.294 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.780 -1.835 3.965 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.351 -3.168 3.049 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.333 -5.245 3.893 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.397 -4.547 2.551 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.823 -4.365 4.225 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.601 -3.784 5.426 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.145 -2.839 5.818 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.598 -2.019 5.198 1.00 2.07 H new ATOM 354 N PHE A 26 -0.732 1.212 3.117 1.00 1.12 N ATOM 355 CA PHE A 26 0.088 2.224 2.456 1.00 1.20 C ATOM 356 C PHE A 26 1.504 1.705 2.238 1.00 1.32 C ATOM 357 O PHE A 26 2.003 0.894 3.021 1.00 1.44 O ATOM 358 CB PHE A 26 0.140 3.501 3.297 1.00 1.34 C ATOM 359 CG PHE A 26 -1.116 4.329 3.247 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.365 3.733 3.340 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.045 5.707 3.113 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.516 4.495 3.302 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.194 6.472 3.073 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.430 5.865 3.168 1.00 1.79 C ATOM 0 H PHE A 26 -0.587 1.150 4.125 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.364 2.448 1.490 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.342 3.231 4.334 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.977 4.111 2.958 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.438 2.660 3.443 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.081 6.187 3.039 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.482 4.019 3.377 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.126 7.545 2.967 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.329 6.462 3.137 1.00 1.79 H new ATOM 374 N CYS A 27 2.153 2.182 1.174 1.00 1.41 N ATOM 375 CA CYS A 27 3.520 1.765 0.862 1.00 1.61 C ATOM 376 C CYS A 27 4.512 2.318 1.887 1.00 1.74 C ATOM 377 O CYS A 27 4.120 2.898 2.902 1.00 1.77 O ATOM 378 CB CYS A 27 3.907 2.265 -0.531 1.00 1.85 C ATOM 379 SG CYS A 27 4.236 0.954 -1.743 1.00 2.57 S ATOM 0 H CYS A 27 1.756 2.854 0.517 1.00 1.41 H new ATOM 0 HA CYS A 27 3.557 0.676 0.893 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.106 2.899 -0.910 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.795 2.891 -0.444 1.00 1.85 H new ATOM 0 HG CYS A 27 3.305 0.050 -1.668 1.00 2.57 H new ATOM 384 N ASP A 28 5.799 2.148 1.596 1.00 1.97 N ATOM 385 CA ASP A 28 6.860 2.632 2.475 1.00 2.26 C ATOM 386 C ASP A 28 7.726 3.679 1.770 1.00 1.98 C ATOM 387 O ASP A 28 8.241 4.600 2.408 1.00 2.42 O ATOM 388 CB ASP A 28 7.728 1.458 2.933 1.00 2.91 C ATOM 389 CG ASP A 28 8.448 1.744 4.235 1.00 3.83 C ATOM 390 OD1 ASP A 28 9.564 2.302 4.186 1.00 4.50 O ATOM 391 OD2 ASP A 28 7.894 1.412 5.304 1.00 4.25 O ATOM 0 H ASP A 28 6.133 1.677 0.755 1.00 1.97 H new ATOM 0 HA ASP A 28 6.398 3.103 3.342 1.00 2.26 H new ATOM 0 HB2 ASP A 28 7.103 0.573 3.054 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.460 1.228 2.159 1.00 2.91 H new ATOM 396 N MET A 29 7.883 3.527 0.455 1.00 1.83 N ATOM 397 CA MET A 29 8.683 4.449 -0.346 1.00 2.30 C ATOM 398 C MET A 29 7.825 5.150 -1.416 1.00 2.71 C ATOM 399 O MET A 29 8.355 5.817 -2.306 1.00 3.26 O ATOM 400 CB MET A 29 9.834 3.667 -0.997 1.00 2.40 C ATOM 401 CG MET A 29 10.713 4.491 -1.925 1.00 2.84 C ATOM 402 SD MET A 29 12.475 4.244 -1.621 1.00 3.41 S ATOM 403 CE MET A 29 12.779 5.464 -0.344 1.00 3.85 C ATOM 0 H MET A 29 7.462 2.767 -0.080 1.00 1.83 H new ATOM 0 HA MET A 29 9.087 5.227 0.301 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.457 3.241 -0.211 1.00 2.40 H new ATOM 0 HB3 MET A 29 9.416 2.832 -1.560 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.487 4.230 -2.959 1.00 2.84 H new ATOM 0 HG3 MET A 29 10.472 5.547 -1.803 1.00 2.84 H new ATOM 0 HE1 MET A 29 13.829 5.431 -0.052 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.539 6.457 -0.725 1.00 3.85 H new ATOM 0 HE3 MET A 29 12.154 5.247 0.523 1.00 3.85 H new ATOM 413 N CYS A 30 6.497 4.993 -1.329 1.00 2.69 N ATOM 414 CA CYS A 30 5.589 5.610 -2.307 1.00 3.19 C ATOM 415 C CYS A 30 4.305 6.153 -1.669 1.00 2.97 C ATOM 416 O CYS A 30 3.750 7.139 -2.152 1.00 3.58 O ATOM 417 CB CYS A 30 5.212 4.595 -3.390 1.00 4.05 C ATOM 418 SG CYS A 30 6.554 3.452 -3.841 1.00 5.06 S ATOM 0 H CYS A 30 6.031 4.451 -0.601 1.00 2.69 H new ATOM 0 HA CYS A 30 6.128 6.453 -2.740 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.356 4.015 -3.046 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.894 5.134 -4.282 1.00 4.05 H new ATOM 0 HG CYS A 30 6.049 2.306 -4.191 1.00 5.06 H new ATOM 423 N ASN A 31 3.816 5.478 -0.619 1.00 2.45 N ATOM 424 CA ASN A 31 2.574 5.857 0.060 1.00 2.64 C ATOM 425 C ASN A 31 1.355 5.399 -0.748 1.00 2.09 C ATOM 426 O ASN A 31 0.228 5.825 -0.477 1.00 2.28 O ATOM 427 CB ASN A 31 2.503 7.370 0.321 1.00 3.36 C ATOM 428 CG ASN A 31 3.243 7.778 1.580 1.00 4.18 C ATOM 429 OD1 ASN A 31 4.297 8.412 1.516 1.00 4.78 O ATOM 430 ND2 ASN A 31 2.695 7.419 2.736 1.00 4.65 N ATOM 0 H ASN A 31 4.270 4.657 -0.219 1.00 2.45 H new ATOM 0 HA ASN A 31 2.567 5.354 1.027 1.00 2.64 H new ATOM 0 HB2 ASN A 31 2.923 7.903 -0.532 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.459 7.673 0.403 1.00 3.36 H new ATOM 0 HD21 ASN A 31 3.149 7.668 3.615 1.00 4.65 H new ATOM 0 HD22 ASN A 31 1.820 6.894 2.745 1.00 4.65 H new ATOM 437 N LEU A 32 1.580 4.517 -1.734 1.00 1.69 N ATOM 438 CA LEU A 32 0.498 4.000 -2.555 1.00 1.44 C ATOM 439 C LEU A 32 -0.470 3.195 -1.698 1.00 1.30 C ATOM 440 O LEU A 32 -0.082 2.201 -1.079 1.00 1.46 O ATOM 441 CB LEU A 32 1.055 3.130 -3.687 1.00 1.76 C ATOM 442 CG LEU A 32 0.108 2.919 -4.872 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.885 2.901 -6.181 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.682 1.628 -4.704 1.00 2.03 C ATOM 0 H LEU A 32 2.502 4.154 -1.974 1.00 1.69 H new ATOM 0 HA LEU A 32 -0.038 4.840 -2.996 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.975 3.584 -4.054 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.322 2.156 -3.278 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.595 3.751 -4.900 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.195 2.750 -7.011 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.405 3.851 -6.309 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.612 2.089 -6.161 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.349 1.496 -5.556 1.00 2.03 H new ATOM 0 HD22 LEU A 32 0.006 0.785 -4.648 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.270 1.678 -3.787 1.00 2.03 H new ATOM 456 N ALA A 33 -1.723 3.635 -1.649 1.00 1.17 N ATOM 457 CA ALA A 33 -2.739 2.958 -0.851 1.00 1.05 C ATOM 458 C ALA A 33 -3.517 1.948 -1.687 1.00 0.96 C ATOM 459 O ALA A 33 -4.110 2.303 -2.706 1.00 1.10 O ATOM 460 CB ALA A 33 -3.688 3.976 -0.233 1.00 1.13 C ATOM 0 H ALA A 33 -2.059 4.456 -2.152 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.233 2.414 -0.053 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.442 3.458 0.360 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.126 4.655 0.408 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.177 4.545 -1.024 1.00 1.13 H new ATOM 466 N VAL A 34 -3.518 0.689 -1.242 1.00 0.82 N ATOM 467 CA VAL A 34 -4.232 -0.380 -1.935 1.00 0.77 C ATOM 468 C VAL A 34 -4.564 -1.510 -0.972 1.00 0.66 C ATOM 469 O VAL A 34 -3.700 -1.955 -0.214 1.00 0.62 O ATOM 470 CB VAL A 34 -3.416 -0.981 -3.108 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.506 -0.112 -4.352 1.00 0.95 C ATOM 472 CG2 VAL A 34 -1.965 -1.200 -2.710 1.00 0.76 C ATOM 0 H VAL A 34 -3.029 0.386 -0.400 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.139 0.074 -2.334 1.00 0.77 H new ATOM 0 HB VAL A 34 -3.854 -1.950 -3.346 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.922 -0.563 -5.154 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.547 -0.029 -4.663 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.113 0.881 -4.132 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.417 -1.622 -3.552 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.518 -0.247 -2.427 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -1.919 -1.888 -1.866 1.00 0.76 H new ATOM 482 N HIS A 35 -5.803 -1.992 -1.014 1.00 0.69 N ATOM 483 CA HIS A 35 -6.202 -3.094 -0.146 1.00 0.66 C ATOM 484 C HIS A 35 -5.372 -4.332 -0.470 1.00 0.59 C ATOM 485 O HIS A 35 -5.253 -4.715 -1.636 1.00 0.67 O ATOM 486 CB HIS A 35 -7.693 -3.420 -0.303 1.00 0.77 C ATOM 487 CG HIS A 35 -8.604 -2.245 -0.131 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.211 -1.651 -1.208 1.00 1.32 N ATOM 489 CD2 HIS A 35 -8.989 -1.604 1.001 1.00 1.22 C ATOM 490 CE1 HIS A 35 -9.949 -0.671 -0.718 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.845 -0.603 0.618 1.00 1.49 N ATOM 0 H HIS A 35 -6.537 -1.643 -1.630 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.027 -2.789 0.886 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.856 -3.849 -1.291 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -7.964 -4.184 0.425 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.681 -1.837 2.010 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.558 -0.009 -1.316 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.313 0.065 1.231 1.00 1.49 H new ATOM 499 N GLN A 36 -4.793 -4.956 0.556 1.00 0.62 N ATOM 500 CA GLN A 36 -3.973 -6.158 0.357 1.00 0.70 C ATOM 501 C GLN A 36 -4.767 -7.273 -0.338 1.00 0.75 C ATOM 502 O GLN A 36 -4.180 -8.175 -0.935 1.00 0.89 O ATOM 503 CB GLN A 36 -3.404 -6.672 1.687 1.00 0.86 C ATOM 504 CG GLN A 36 -4.408 -6.696 2.833 1.00 0.88 C ATOM 505 CD GLN A 36 -5.027 -8.063 3.056 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.978 -8.935 2.187 1.00 1.59 O ATOM 507 NE2 GLN A 36 -5.613 -8.258 4.230 1.00 0.99 N ATOM 0 H GLN A 36 -4.874 -4.655 1.527 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.143 -5.872 -0.289 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.017 -7.680 1.538 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.559 -6.046 1.973 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -3.912 -6.375 3.749 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.199 -5.975 2.629 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -5.631 -7.509 4.922 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.045 -9.157 4.441 1.00 0.99 H new ATOM 516 N GLU A 37 -6.100 -7.188 -0.283 1.00 0.74 N ATOM 517 CA GLU A 37 -6.963 -8.171 -0.933 1.00 0.87 C ATOM 518 C GLU A 37 -7.246 -7.743 -2.367 1.00 0.92 C ATOM 519 O GLU A 37 -7.537 -8.567 -3.235 1.00 1.09 O ATOM 520 CB GLU A 37 -8.275 -8.330 -0.162 1.00 0.93 C ATOM 521 CG GLU A 37 -8.203 -9.367 0.947 1.00 1.48 C ATOM 522 CD GLU A 37 -9.084 -10.570 0.678 1.00 1.94 C ATOM 523 OE1 GLU A 37 -8.964 -11.165 -0.413 1.00 2.59 O ATOM 524 OE2 GLU A 37 -9.896 -10.920 1.562 1.00 2.46 O ATOM 0 H GLU A 37 -6.602 -6.447 0.206 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.451 -9.133 -0.941 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.554 -7.368 0.268 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.066 -8.609 -0.859 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.171 -9.696 1.065 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.500 -8.907 1.889 1.00 1.48 H new ATOM 531 N CYS A 38 -7.141 -6.439 -2.598 1.00 0.83 N ATOM 532 CA CYS A 38 -7.357 -5.851 -3.899 1.00 0.95 C ATOM 533 C CYS A 38 -6.165 -6.137 -4.802 1.00 1.02 C ATOM 534 O CYS A 38 -6.322 -6.482 -5.973 1.00 1.19 O ATOM 535 CB CYS A 38 -7.529 -4.343 -3.739 1.00 0.94 C ATOM 536 SG CYS A 38 -9.174 -3.714 -4.195 1.00 1.48 S ATOM 0 H CYS A 38 -6.901 -5.761 -1.875 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.252 -6.280 -4.350 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.327 -4.076 -2.702 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.780 -3.839 -4.349 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.580 -2.869 -3.295 1.00 1.48 H new ATOM 541 N TYR A 39 -4.968 -5.985 -4.237 1.00 0.92 N ATOM 542 CA TYR A 39 -3.738 -6.220 -4.980 1.00 1.03 C ATOM 543 C TYR A 39 -3.503 -7.714 -5.209 1.00 1.18 C ATOM 544 O TYR A 39 -3.056 -8.123 -6.284 1.00 1.37 O ATOM 545 CB TYR A 39 -2.544 -5.609 -4.243 1.00 0.96 C ATOM 546 CG TYR A 39 -1.451 -5.105 -5.163 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.578 -5.988 -5.786 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.292 -3.746 -5.402 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.422 -5.530 -6.623 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.295 -3.280 -6.237 1.00 1.72 C ATOM 551 CZ TYR A 39 0.561 -4.177 -6.844 1.00 1.59 C ATOM 552 OH TYR A 39 1.558 -3.717 -7.674 1.00 1.87 O ATOM 0 H TYR A 39 -4.827 -5.700 -3.268 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.841 -5.739 -5.953 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.895 -4.783 -3.624 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.124 -6.356 -3.570 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.682 -7.049 -5.614 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -1.959 -3.042 -4.927 1.00 1.53 H new ATOM 0 HE1 TYR A 39 1.091 -6.229 -7.102 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.186 -2.220 -6.414 1.00 1.72 H new ATOM 0 HH TYR A 39 1.517 -2.739 -7.723 1.00 1.87 H new ATOM 562 N GLY A 40 -3.802 -8.522 -4.192 1.00 1.18 N ATOM 563 CA GLY A 40 -3.617 -9.962 -4.295 1.00 1.43 C ATOM 564 C GLY A 40 -2.567 -10.486 -3.331 1.00 1.35 C ATOM 565 O GLY A 40 -1.770 -11.357 -3.684 1.00 1.68 O ATOM 0 H GLY A 40 -4.170 -8.203 -3.296 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.566 -10.461 -4.100 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.327 -10.215 -5.315 1.00 1.43 H new ATOM 569 N VAL A 41 -2.571 -9.959 -2.106 1.00 1.19 N ATOM 570 CA VAL A 41 -1.622 -10.376 -1.080 1.00 1.17 C ATOM 571 C VAL A 41 -2.255 -11.423 -0.165 1.00 1.34 C ATOM 572 O VAL A 41 -3.417 -11.289 0.218 1.00 1.45 O ATOM 573 CB VAL A 41 -1.153 -9.174 -0.230 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.023 -9.584 0.703 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.723 -8.016 -1.124 1.00 1.28 C ATOM 0 H VAL A 41 -3.226 -9.239 -1.802 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.757 -10.806 -1.586 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.992 -8.839 0.379 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.293 -8.723 1.292 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.370 -10.373 1.370 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.819 -9.950 0.116 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.397 -7.180 -0.505 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.099 -8.336 -1.764 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.564 -7.702 -1.743 1.00 1.28 H new ATOM 585 N PRO A 42 -1.500 -12.484 0.198 1.00 1.57 N ATOM 586 CA PRO A 42 -2.007 -13.552 1.072 1.00 1.85 C ATOM 587 C PRO A 42 -2.653 -13.009 2.346 1.00 1.54 C ATOM 588 O PRO A 42 -3.767 -13.400 2.697 1.00 1.66 O ATOM 589 CB PRO A 42 -0.754 -14.367 1.405 1.00 2.31 C ATOM 590 CG PRO A 42 0.165 -14.133 0.258 1.00 2.31 C ATOM 591 CD PRO A 42 -0.102 -12.729 -0.214 1.00 1.78 C ATOM 0 HA PRO A 42 -2.791 -14.134 0.588 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -0.307 -14.040 2.344 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -0.988 -15.426 1.515 1.00 2.31 H new ATOM 0 HG2 PRO A 42 1.205 -14.250 0.562 1.00 2.31 H new ATOM 0 HG3 PRO A 42 -0.017 -14.853 -0.540 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.582 -12.015 0.244 1.00 1.78 H new ATOM 0 HD3 PRO A 42 0.020 -12.639 -1.293 1.00 1.78 H new ATOM 599 N TYR A 43 -1.952 -12.102 3.031 1.00 1.33 N ATOM 600 CA TYR A 43 -2.462 -11.501 4.262 1.00 1.25 C ATOM 601 C TYR A 43 -1.648 -10.263 4.648 1.00 1.39 C ATOM 602 O TYR A 43 -0.797 -9.804 3.882 1.00 1.72 O ATOM 603 CB TYR A 43 -2.443 -12.528 5.403 1.00 1.44 C ATOM 604 CG TYR A 43 -3.821 -13.003 5.819 1.00 1.93 C ATOM 605 CD1 TYR A 43 -4.856 -12.102 6.046 1.00 2.76 C ATOM 606 CD2 TYR A 43 -4.081 -14.357 5.987 1.00 2.52 C ATOM 607 CE1 TYR A 43 -6.110 -12.540 6.427 1.00 3.65 C ATOM 608 CE2 TYR A 43 -5.333 -14.801 6.367 1.00 3.43 C ATOM 609 CZ TYR A 43 -6.343 -13.890 6.588 1.00 3.86 C ATOM 610 OH TYR A 43 -7.592 -14.329 6.968 1.00 4.92 O ATOM 0 H TYR A 43 -1.029 -11.769 2.752 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.491 -11.188 4.085 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -1.849 -13.389 5.095 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -1.944 -12.089 6.267 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -4.677 -11.044 5.923 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -3.292 -15.074 5.818 1.00 2.52 H new ATOM 0 HE1 TYR A 43 -6.904 -11.828 6.598 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -5.519 -15.858 6.490 1.00 3.43 H new ATOM 0 HH TYR A 43 -7.589 -15.307 7.035 1.00 4.92 H new ATOM 620 N ILE A 44 -1.916 -9.724 5.840 1.00 1.56 N ATOM 621 CA ILE A 44 -1.209 -8.540 6.327 1.00 1.89 C ATOM 622 C ILE A 44 0.174 -8.911 6.867 1.00 2.05 C ATOM 623 O ILE A 44 0.288 -9.713 7.797 1.00 2.28 O ATOM 624 CB ILE A 44 -2.007 -7.813 7.436 1.00 2.26 C ATOM 625 CG1 ILE A 44 -3.468 -7.610 7.010 1.00 2.82 C ATOM 626 CG2 ILE A 44 -1.358 -6.474 7.768 1.00 2.63 C ATOM 627 CD1 ILE A 44 -4.435 -8.568 7.674 1.00 3.46 C ATOM 0 H ILE A 44 -2.617 -10.089 6.484 1.00 1.56 H new ATOM 0 HA ILE A 44 -1.099 -7.867 5.476 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.995 -8.436 8.330 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -3.766 -6.588 7.242 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.541 -7.725 5.929 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.931 -5.976 8.550 1.00 2.63 H new ATOM 0 HG22 ILE A 44 -0.338 -6.640 8.116 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -1.339 -5.848 6.876 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -5.447 -8.364 7.324 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -4.163 -9.593 7.421 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -4.392 -8.437 8.755 1.00 3.46 H new ATOM 639 N PRO A 45 1.251 -8.335 6.286 1.00 2.07 N ATOM 640 CA PRO A 45 2.632 -8.614 6.715 1.00 2.37 C ATOM 641 C PRO A 45 2.960 -8.023 8.091 1.00 2.75 C ATOM 642 O PRO A 45 2.164 -7.271 8.658 1.00 2.88 O ATOM 643 CB PRO A 45 3.483 -7.951 5.628 1.00 2.32 C ATOM 644 CG PRO A 45 2.619 -6.871 5.072 1.00 2.13 C ATOM 645 CD PRO A 45 1.205 -7.373 5.164 1.00 1.97 C ATOM 0 HA PRO A 45 2.810 -9.684 6.825 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.406 -7.545 6.041 1.00 2.32 H new ATOM 0 HB3 PRO A 45 3.767 -8.667 4.857 1.00 2.32 H new ATOM 0 HG2 PRO A 45 2.741 -5.946 5.636 1.00 2.13 H new ATOM 0 HG3 PRO A 45 2.887 -6.652 4.039 1.00 2.13 H new ATOM 0 HD2 PRO A 45 0.503 -6.562 5.359 1.00 1.97 H new ATOM 0 HD3 PRO A 45 0.888 -7.852 4.238 1.00 1.97 H new ATOM 653 N GLU A 46 4.136 -8.375 8.622 1.00 3.10 N ATOM 654 CA GLU A 46 4.571 -7.890 9.935 1.00 3.50 C ATOM 655 C GLU A 46 4.973 -6.416 9.886 1.00 3.03 C ATOM 656 O GLU A 46 4.430 -5.595 10.629 1.00 3.32 O ATOM 657 CB GLU A 46 5.748 -8.724 10.454 1.00 3.94 C ATOM 658 CG GLU A 46 5.342 -10.065 11.049 1.00 4.72 C ATOM 659 CD GLU A 46 6.011 -10.351 12.385 1.00 5.19 C ATOM 660 OE1 GLU A 46 7.186 -9.964 12.562 1.00 5.58 O ATOM 661 OE2 GLU A 46 5.358 -10.970 13.251 1.00 5.53 O ATOM 0 H GLU A 46 4.803 -8.994 8.162 1.00 3.10 H new ATOM 0 HA GLU A 46 3.725 -7.993 10.614 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.446 -8.898 9.635 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.282 -8.149 11.211 1.00 3.94 H new ATOM 0 HG2 GLU A 46 4.260 -10.086 11.179 1.00 4.72 H new ATOM 0 HG3 GLU A 46 5.594 -10.859 10.346 1.00 4.72 H new ATOM 668 N GLY A 47 5.933 -6.090 9.018 1.00 2.57 N ATOM 669 CA GLY A 47 6.400 -4.716 8.898 1.00 2.25 C ATOM 670 C GLY A 47 5.404 -3.815 8.193 1.00 1.99 C ATOM 671 O GLY A 47 4.264 -3.671 8.637 1.00 2.73 O ATOM 0 H GLY A 47 6.395 -6.754 8.396 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.602 -4.318 9.892 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.343 -4.704 8.352 1.00 2.25 H new ATOM 675 N GLN A 48 5.837 -3.205 7.092 1.00 1.64 N ATOM 676 CA GLN A 48 4.977 -2.309 6.322 1.00 2.18 C ATOM 677 C GLN A 48 4.615 -2.940 4.969 1.00 1.91 C ATOM 678 O GLN A 48 4.638 -4.166 4.828 1.00 1.93 O ATOM 679 CB GLN A 48 5.683 -0.963 6.134 1.00 2.91 C ATOM 680 CG GLN A 48 4.835 0.237 6.542 1.00 3.68 C ATOM 681 CD GLN A 48 4.461 1.106 5.358 1.00 4.64 C ATOM 682 OE1 GLN A 48 4.447 0.642 4.220 1.00 5.09 O ATOM 683 NE2 GLN A 48 4.152 2.372 5.618 1.00 5.34 N ATOM 0 H GLN A 48 6.778 -3.315 6.713 1.00 1.64 H new ATOM 0 HA GLN A 48 4.047 -2.143 6.866 1.00 2.18 H new ATOM 0 HB2 GLN A 48 6.604 -0.961 6.718 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.969 -0.856 5.088 1.00 2.91 H new ATOM 0 HG2 GLN A 48 3.928 -0.113 7.034 1.00 3.68 H new ATOM 0 HG3 GLN A 48 5.382 0.835 7.270 1.00 3.68 H new ATOM 0 HE21 GLN A 48 4.176 2.716 6.578 1.00 5.34 H new ATOM 0 HE22 GLN A 48 3.890 3.000 4.858 1.00 5.34 H new ATOM 692 N TRP A 49 4.280 -2.107 3.977 1.00 2.10 N ATOM 693 CA TRP A 49 3.918 -2.600 2.650 1.00 1.86 C ATOM 694 C TRP A 49 4.918 -2.136 1.592 1.00 1.50 C ATOM 695 O TRP A 49 5.374 -0.991 1.615 1.00 1.57 O ATOM 696 CB TRP A 49 2.513 -2.133 2.256 1.00 2.07 C ATOM 697 CG TRP A 49 1.991 -2.844 1.046 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.703 -4.172 0.952 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.716 -2.278 -0.243 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.262 -4.472 -0.313 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.258 -3.327 -1.065 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.805 -0.991 -0.781 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.896 -3.127 -2.395 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.444 -0.795 -2.102 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.995 -1.858 -2.895 1.00 1.26 C ATOM 0 H TRP A 49 4.253 -1.092 4.071 1.00 2.10 H new ATOM 0 HA TRP A 49 3.935 -3.689 2.698 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.832 -2.296 3.091 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.531 -1.060 2.064 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.807 -4.886 1.756 1.00 1.75 H new ATOM 0 HE1 TRP A 49 0.983 -5.397 -0.640 1.00 1.42 H new ATOM 0 HE3 TRP A 49 2.149 -0.165 -0.177 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.550 -3.945 -3.009 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.510 0.195 -2.529 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.721 -1.672 -3.923 1.00 1.26 H new ATOM 716 N LEU A 50 5.235 -3.032 0.659 1.00 1.29 N ATOM 717 CA LEU A 50 6.162 -2.726 -0.425 1.00 1.10 C ATOM 718 C LEU A 50 5.544 -3.096 -1.770 1.00 1.01 C ATOM 719 O LEU A 50 5.449 -4.278 -2.111 1.00 1.05 O ATOM 720 CB LEU A 50 7.488 -3.479 -0.243 1.00 1.13 C ATOM 721 CG LEU A 50 8.451 -2.892 0.799 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.765 -1.436 0.483 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.876 -3.027 2.203 1.00 2.25 C ATOM 0 H LEU A 50 4.860 -3.980 0.634 1.00 1.29 H new ATOM 0 HA LEU A 50 6.363 -1.655 -0.402 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.264 -4.509 0.036 1.00 1.13 H new ATOM 0 HB3 LEU A 50 8.000 -3.513 -1.205 1.00 1.13 H new ATOM 0 HG LEU A 50 9.382 -3.458 0.757 1.00 1.37 H new ATOM 0 HD11 LEU A 50 9.449 -1.040 1.234 1.00 1.45 H new ATOM 0 HD12 LEU A 50 9.228 -1.369 -0.501 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.843 -0.855 0.490 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.575 -2.605 2.925 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.928 -2.493 2.261 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.713 -4.081 2.430 1.00 2.25 H new ATOM 735 N CYS A 51 5.129 -2.082 -2.531 1.00 1.04 N ATOM 736 CA CYS A 51 4.525 -2.299 -3.846 1.00 1.10 C ATOM 737 C CYS A 51 5.462 -3.116 -4.746 1.00 1.15 C ATOM 738 O CYS A 51 6.610 -3.383 -4.380 1.00 1.15 O ATOM 739 CB CYS A 51 4.181 -0.951 -4.501 1.00 1.28 C ATOM 740 SG CYS A 51 5.630 0.080 -4.908 1.00 2.02 S ATOM 0 H CYS A 51 5.200 -1.102 -2.259 1.00 1.04 H new ATOM 0 HA CYS A 51 3.604 -2.867 -3.715 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.615 -1.138 -5.414 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.529 -0.391 -3.831 1.00 1.28 H new ATOM 0 HG CYS A 51 5.237 1.162 -5.513 1.00 2.02 H new ATOM 745 N ARG A 52 4.974 -3.524 -5.919 1.00 1.26 N ATOM 746 CA ARG A 52 5.785 -4.319 -6.849 1.00 1.42 C ATOM 747 C ARG A 52 7.075 -3.593 -7.247 1.00 1.50 C ATOM 748 O ARG A 52 8.088 -4.232 -7.530 1.00 1.61 O ATOM 749 CB ARG A 52 4.981 -4.676 -8.102 1.00 1.61 C ATOM 750 CG ARG A 52 5.318 -6.048 -8.669 1.00 1.88 C ATOM 751 CD ARG A 52 4.567 -7.153 -7.938 1.00 2.15 C ATOM 752 NE ARG A 52 3.370 -7.583 -8.663 1.00 2.66 N ATOM 753 CZ ARG A 52 2.643 -8.655 -8.337 1.00 3.21 C ATOM 754 NH1 ARG A 52 2.980 -9.408 -7.291 1.00 3.46 N ATOM 755 NH2 ARG A 52 1.574 -8.976 -9.058 1.00 4.03 N ATOM 0 H ARG A 52 4.030 -3.320 -6.247 1.00 1.26 H new ATOM 0 HA ARG A 52 6.062 -5.236 -6.328 1.00 1.42 H new ATOM 0 HB2 ARG A 52 3.918 -4.641 -7.864 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.161 -3.921 -8.867 1.00 1.61 H new ATOM 0 HG2 ARG A 52 5.068 -6.076 -9.729 1.00 1.88 H new ATOM 0 HG3 ARG A 52 6.391 -6.222 -8.590 1.00 1.88 H new ATOM 0 HD2 ARG A 52 5.229 -8.007 -7.795 1.00 2.15 H new ATOM 0 HD3 ARG A 52 4.282 -6.801 -6.946 1.00 2.15 H new ATOM 0 HE ARG A 52 3.073 -7.030 -9.467 1.00 2.66 H new ATOM 0 HH11 ARG A 52 3.799 -9.168 -6.732 1.00 3.46 H new ATOM 0 HH12 ARG A 52 2.419 -10.225 -7.049 1.00 3.46 H new ATOM 0 HH21 ARG A 52 1.309 -8.404 -9.860 1.00 4.03 H new ATOM 0 HH22 ARG A 52 1.018 -9.795 -8.810 1.00 4.03 H new ATOM 769 N HIS A 53 7.038 -2.261 -7.242 1.00 1.54 N ATOM 770 CA HIS A 53 8.209 -1.454 -7.579 1.00 1.68 C ATOM 771 C HIS A 53 9.065 -1.249 -6.341 1.00 1.52 C ATOM 772 O HIS A 53 10.271 -1.027 -6.428 1.00 1.58 O ATOM 773 CB HIS A 53 7.785 -0.099 -8.145 1.00 1.89 C ATOM 774 CG HIS A 53 7.549 -0.115 -9.622 1.00 2.25 C ATOM 775 ND1 HIS A 53 8.154 0.768 -10.491 1.00 2.70 N ATOM 776 CD2 HIS A 53 6.767 -0.915 -10.385 1.00 2.82 C ATOM 777 CE1 HIS A 53 7.756 0.512 -11.724 1.00 3.10 C ATOM 778 NE2 HIS A 53 6.915 -0.505 -11.687 1.00 3.17 N ATOM 0 H HIS A 53 6.207 -1.717 -7.008 1.00 1.54 H new ATOM 0 HA HIS A 53 8.788 -1.981 -8.338 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.874 0.226 -7.643 1.00 1.89 H new ATOM 0 HB3 HIS A 53 8.555 0.638 -7.916 1.00 1.89 H new ATOM 0 HD2 HIS A 53 6.143 -1.724 -10.035 1.00 2.82 H new ATOM 0 HE1 HIS A 53 8.066 1.044 -12.611 1.00 3.10 H new ATOM 0 HE2 HIS A 53 6.450 -0.919 -12.495 1.00 3.17 H new ATOM 787 N CYS A 54 8.413 -1.322 -5.188 1.00 1.39 N ATOM 788 CA CYS A 54 9.055 -1.148 -3.906 1.00 1.32 C ATOM 789 C CYS A 54 9.955 -2.335 -3.589 1.00 1.19 C ATOM 790 O CYS A 54 11.171 -2.189 -3.451 1.00 1.24 O ATOM 791 CB CYS A 54 7.970 -1.004 -2.846 1.00 1.39 C ATOM 792 SG CYS A 54 7.978 0.577 -1.954 1.00 1.89 S ATOM 0 H CYS A 54 7.412 -1.506 -5.124 1.00 1.39 H new ATOM 0 HA CYS A 54 9.681 -0.256 -3.924 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.998 -1.131 -3.322 1.00 1.39 H new ATOM 0 HB3 CYS A 54 8.079 -1.813 -2.123 1.00 1.39 H new ATOM 0 HG CYS A 54 7.443 1.498 -2.699 1.00 1.89 H new