USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 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 155:sc= 0.738 USER MOD Set 1.2: A 13 CYS SG : rot -55:sc= -0.441 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -1.65 K(o=-3.4,f=-4.2) USER MOD Set 1.4: A 38 CYS SG : rot 136:sc= -2.03 USER MOD Set 2.1: A 27 CYS SG : rot 50:sc= 2.47 USER MOD Set 2.2: A 30 CYS SG : rot -60:sc= -1.88! USER MOD Set 2.3: A 51 CYS SG : rot -129:sc= -1.56! USER MOD Set 2.4: A 54 CYS SG : rot 149:sc= -0.0604 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 180:sc= -0.0931 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 20 ASN : amide:sc= -0.115 K(o=-0.11,f=-2.8!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0144 USER MOD Single : A 22 ASN : amide:sc= -1.47 K(o=-1.5,f=-7.4!) USER MOD Single : A 29 MET CE :methyl -176:sc= 0 (180deg=-0.0176) USER MOD Single : A 31 ASN : amide:sc= -0.436 X(o=-0.44,f=-0.5) USER MOD Single : A 36 GLN : amide:sc= -2.58 K(o=-2.6,f=-4.9!) 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= -0.379 X(o=-0.38,f=-0.38) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -4.429 8.141 -0.770 1.00 1.36 N ATOM 107 CA ALA A 8 -5.094 7.493 0.360 1.00 1.52 C ATOM 108 C ALA A 8 -6.367 6.763 -0.076 1.00 1.56 C ATOM 109 O ALA A 8 -7.340 6.685 0.680 1.00 1.92 O ATOM 110 CB ALA A 8 -5.404 8.522 1.439 1.00 1.86 C ATOM 0 HA ALA A 8 -4.416 6.743 0.768 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -5.899 8.032 2.277 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -4.476 8.980 1.783 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.059 9.292 1.030 1.00 1.86 H new ATOM 116 N VAL A 9 -6.351 6.220 -1.292 1.00 1.42 N ATOM 117 CA VAL A 9 -7.493 5.489 -1.831 1.00 1.48 C ATOM 118 C VAL A 9 -7.019 4.292 -2.649 1.00 1.38 C ATOM 119 O VAL A 9 -5.980 4.356 -3.308 1.00 1.50 O ATOM 120 CB VAL A 9 -8.387 6.389 -2.713 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.143 7.395 -1.858 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.563 7.100 -3.780 1.00 1.71 C ATOM 0 H VAL A 9 -5.553 6.274 -1.925 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.085 5.145 -0.983 1.00 1.48 H new ATOM 0 HB VAL A 9 -9.113 5.753 -3.218 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.767 8.020 -2.497 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.772 6.865 -1.143 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.432 8.022 -1.320 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.217 7.727 -4.387 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.806 7.721 -3.301 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -7.076 6.361 -4.416 1.00 1.71 H new ATOM 132 N CYS A 10 -7.777 3.197 -2.598 1.00 1.22 N ATOM 133 CA CYS A 10 -7.424 1.983 -3.329 1.00 1.15 C ATOM 134 C CYS A 10 -7.419 2.229 -4.840 1.00 1.28 C ATOM 135 O CYS A 10 -8.074 3.146 -5.333 1.00 1.45 O ATOM 136 CB CYS A 10 -8.388 0.851 -2.969 1.00 1.07 C ATOM 137 SG CYS A 10 -8.137 -0.683 -3.920 1.00 1.15 S ATOM 0 H CYS A 10 -8.639 3.127 -2.058 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.415 1.690 -3.037 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.285 0.627 -1.907 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.410 1.197 -3.124 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.587 -1.694 -3.239 1.00 1.15 H new ATOM 142 N SER A 11 -6.660 1.410 -5.566 1.00 1.24 N ATOM 143 CA SER A 11 -6.549 1.539 -7.018 1.00 1.40 C ATOM 144 C SER A 11 -7.301 0.422 -7.746 1.00 1.40 C ATOM 145 O SER A 11 -7.778 0.620 -8.866 1.00 1.56 O ATOM 146 CB SER A 11 -5.078 1.532 -7.444 1.00 1.47 C ATOM 147 OG SER A 11 -4.255 2.138 -6.461 1.00 1.98 O ATOM 0 H SER A 11 -6.111 0.647 -5.170 1.00 1.24 H new ATOM 0 HA SER A 11 -7.004 2.490 -7.295 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.751 0.506 -7.613 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.968 2.062 -8.390 1.00 1.47 H new ATOM 0 HG SER A 11 -3.321 2.118 -6.758 1.00 1.98 H new ATOM 153 N ILE A 12 -7.404 -0.754 -7.116 1.00 1.28 N ATOM 154 CA ILE A 12 -8.097 -1.887 -7.721 1.00 1.31 C ATOM 155 C ILE A 12 -9.604 -1.646 -7.770 1.00 1.40 C ATOM 156 O ILE A 12 -10.266 -1.999 -8.747 1.00 1.61 O ATOM 157 CB ILE A 12 -7.822 -3.197 -6.941 1.00 1.20 C ATOM 158 CG1 ILE A 12 -6.407 -3.710 -7.233 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.860 -4.261 -7.286 1.00 1.31 C ATOM 160 CD1 ILE A 12 -5.375 -3.263 -6.216 1.00 1.25 C ATOM 0 H ILE A 12 -7.016 -0.941 -6.191 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.714 -1.989 -8.736 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.898 -2.981 -5.875 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -6.424 -4.799 -7.265 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -6.102 -3.367 -8.222 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -8.647 -5.172 -6.727 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.854 -3.898 -7.024 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.822 -4.474 -8.354 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -4.399 -3.664 -6.488 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -5.328 -2.174 -6.200 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.655 -3.629 -5.228 1.00 1.25 H new ATOM 172 N CYS A 13 -10.137 -1.069 -6.696 1.00 1.32 N ATOM 173 CA CYS A 13 -11.569 -0.808 -6.589 1.00 1.45 C ATOM 174 C CYS A 13 -11.885 0.677 -6.351 1.00 1.60 C ATOM 175 O CYS A 13 -13.016 1.111 -6.573 1.00 1.99 O ATOM 176 CB CYS A 13 -12.146 -1.667 -5.464 1.00 1.73 C ATOM 177 SG CYS A 13 -11.858 -1.004 -3.791 1.00 1.95 S ATOM 0 H CYS A 13 -9.595 -0.772 -5.884 1.00 1.32 H new ATOM 0 HA CYS A 13 -12.032 -1.070 -7.540 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -13.219 -1.775 -5.619 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.713 -2.665 -5.526 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.585 -0.812 -3.614 1.00 1.95 H new ATOM 182 N MET A 14 -10.890 1.450 -5.896 1.00 1.69 N ATOM 183 CA MET A 14 -11.074 2.881 -5.630 1.00 2.17 C ATOM 184 C MET A 14 -12.024 3.108 -4.451 1.00 2.06 C ATOM 185 O MET A 14 -13.198 3.433 -4.636 1.00 2.62 O ATOM 186 CB MET A 14 -11.584 3.609 -6.880 1.00 2.86 C ATOM 187 CG MET A 14 -10.587 4.605 -7.450 1.00 3.62 C ATOM 188 SD MET A 14 -11.081 5.243 -9.063 1.00 4.59 S ATOM 189 CE MET A 14 -10.031 4.277 -10.146 1.00 5.20 C ATOM 0 H MET A 14 -9.949 1.107 -5.705 1.00 1.69 H new ATOM 0 HA MET A 14 -10.101 3.295 -5.364 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.828 2.873 -7.646 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.508 4.132 -6.635 1.00 2.86 H new ATOM 0 HG2 MET A 14 -10.473 5.437 -6.755 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.612 4.126 -7.537 1.00 3.62 H new ATOM 0 HE1 MET A 14 -10.221 4.558 -11.182 1.00 5.20 H new ATOM 0 HE2 MET A 14 -8.985 4.467 -9.904 1.00 5.20 H new ATOM 0 HE3 MET A 14 -10.247 3.217 -10.012 1.00 5.20 H new ATOM 199 N ASP A 15 -11.496 2.937 -3.240 1.00 1.75 N ATOM 200 CA ASP A 15 -12.272 3.122 -2.016 1.00 1.84 C ATOM 201 C ASP A 15 -11.349 3.340 -0.817 1.00 1.75 C ATOM 202 O ASP A 15 -10.576 2.453 -0.451 1.00 2.34 O ATOM 203 CB ASP A 15 -13.171 1.905 -1.762 1.00 2.15 C ATOM 204 CG ASP A 15 -14.588 2.112 -2.258 1.00 2.58 C ATOM 205 OD1 ASP A 15 -15.268 3.028 -1.752 1.00 3.12 O ATOM 206 OD2 ASP A 15 -15.020 1.354 -3.153 1.00 2.91 O ATOM 0 H ASP A 15 -10.525 2.668 -3.081 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.896 4.006 -2.144 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -12.742 1.032 -2.254 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -13.192 1.690 -0.694 1.00 2.15 H new ATOM 211 N GLY A 16 -11.440 4.523 -0.209 1.00 1.75 N ATOM 212 CA GLY A 16 -10.613 4.838 0.946 1.00 1.76 C ATOM 213 C GLY A 16 -11.269 4.423 2.252 1.00 1.79 C ATOM 214 O GLY A 16 -11.458 5.248 3.146 1.00 2.31 O ATOM 0 H GLY A 16 -12.073 5.269 -0.497 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.650 4.336 0.849 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.413 5.909 0.966 1.00 1.76 H new ATOM 218 N GLU A 17 -11.619 3.139 2.357 1.00 1.63 N ATOM 219 CA GLU A 17 -12.262 2.609 3.556 1.00 1.86 C ATOM 220 C GLU A 17 -11.556 1.338 4.032 1.00 2.02 C ATOM 221 O GLU A 17 -11.686 0.279 3.418 1.00 2.77 O ATOM 222 CB GLU A 17 -13.742 2.315 3.276 1.00 2.00 C ATOM 223 CG GLU A 17 -14.662 2.596 4.457 1.00 2.22 C ATOM 224 CD GLU A 17 -14.572 4.029 4.946 1.00 2.84 C ATOM 225 OE1 GLU A 17 -14.908 4.947 4.168 1.00 3.35 O ATOM 226 OE2 GLU A 17 -14.162 4.234 6.108 1.00 3.24 O ATOM 0 H GLU A 17 -11.466 2.448 1.623 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.191 3.359 4.344 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.066 2.914 2.425 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -13.846 1.269 2.988 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -15.691 2.379 4.170 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -14.411 1.921 5.276 1.00 2.22 H new ATOM 233 N SER A 18 -10.801 1.455 5.127 1.00 1.91 N ATOM 234 CA SER A 18 -10.071 0.317 5.681 1.00 2.27 C ATOM 235 C SER A 18 -10.967 -0.529 6.586 1.00 2.49 C ATOM 236 O SER A 18 -11.472 -0.047 7.602 1.00 3.16 O ATOM 237 CB SER A 18 -8.844 0.795 6.464 1.00 2.71 C ATOM 238 OG SER A 18 -7.743 -0.077 6.265 1.00 3.39 O ATOM 0 H SER A 18 -10.681 2.325 5.645 1.00 1.91 H new ATOM 0 HA SER A 18 -9.743 -0.303 4.847 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.576 1.803 6.147 1.00 2.71 H new ATOM 0 HB3 SER A 18 -9.084 0.848 7.526 1.00 2.71 H new ATOM 0 HG SER A 18 -6.971 0.249 6.773 1.00 3.39 H new ATOM 244 N GLN A 19 -11.158 -1.794 6.205 1.00 2.13 N ATOM 245 CA GLN A 19 -11.992 -2.719 6.977 1.00 2.49 C ATOM 246 C GLN A 19 -11.418 -4.137 6.937 1.00 2.28 C ATOM 247 O GLN A 19 -10.626 -4.464 6.058 1.00 2.07 O ATOM 248 CB GLN A 19 -13.423 -2.722 6.429 1.00 2.82 C ATOM 249 CG GLN A 19 -14.112 -1.367 6.514 1.00 3.40 C ATOM 250 CD GLN A 19 -15.620 -1.482 6.641 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.237 -2.380 6.067 1.00 4.50 O ATOM 252 NE2 GLN A 19 -16.222 -0.572 7.398 1.00 4.46 N ATOM 0 H GLN A 19 -10.746 -2.202 5.366 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.004 -2.381 8.013 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.404 -3.046 5.388 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -14.012 -3.455 6.980 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -13.720 -0.818 7.371 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -13.870 -0.785 5.625 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -15.672 0.155 7.856 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -17.234 -0.600 7.522 1.00 4.46 H new ATOM 261 N ASN A 20 -11.824 -4.979 7.891 1.00 2.65 N ATOM 262 CA ASN A 20 -11.342 -6.365 7.955 1.00 2.67 C ATOM 263 C ASN A 20 -11.528 -7.082 6.618 1.00 2.02 C ATOM 264 O ASN A 20 -10.612 -7.745 6.132 1.00 2.36 O ATOM 265 CB ASN A 20 -12.071 -7.140 9.058 1.00 3.28 C ATOM 266 CG ASN A 20 -11.736 -6.642 10.453 1.00 4.11 C ATOM 267 OD1 ASN A 20 -11.569 -5.443 10.674 1.00 4.65 O ATOM 268 ND2 ASN A 20 -11.636 -7.565 11.404 1.00 4.67 N ATOM 0 H ASN A 20 -12.483 -4.728 8.628 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.277 -6.329 8.184 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -13.147 -7.062 8.899 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.813 -8.196 8.984 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -11.413 -7.290 12.360 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -11.782 -8.549 11.177 1.00 4.67 H new ATOM 275 N SER A 21 -12.715 -6.940 6.028 1.00 1.75 N ATOM 276 CA SER A 21 -13.015 -7.570 4.743 1.00 1.96 C ATOM 277 C SER A 21 -12.071 -7.056 3.651 1.00 1.96 C ATOM 278 O SER A 21 -11.699 -7.801 2.744 1.00 2.67 O ATOM 279 CB SER A 21 -14.473 -7.314 4.342 1.00 2.65 C ATOM 280 OG SER A 21 -15.326 -7.347 5.473 1.00 3.14 O ATOM 0 H SER A 21 -13.483 -6.395 6.419 1.00 1.75 H new ATOM 0 HA SER A 21 -12.866 -8.644 4.853 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.553 -6.345 3.850 1.00 2.65 H new ATOM 0 HB3 SER A 21 -14.792 -8.065 3.620 1.00 2.65 H new ATOM 0 HG SER A 21 -16.250 -7.179 5.191 1.00 3.14 H new ATOM 286 N ASN A 22 -11.689 -5.780 3.752 1.00 1.45 N ATOM 287 CA ASN A 22 -10.787 -5.159 2.785 1.00 1.59 C ATOM 288 C ASN A 22 -9.986 -4.036 3.446 1.00 1.50 C ATOM 289 O ASN A 22 -10.395 -2.873 3.416 1.00 1.99 O ATOM 290 CB ASN A 22 -11.580 -4.600 1.600 1.00 2.13 C ATOM 291 CG ASN A 22 -11.396 -5.419 0.337 1.00 2.62 C ATOM 292 OD1 ASN A 22 -10.282 -5.575 -0.159 1.00 3.11 O ATOM 293 ND2 ASN A 22 -12.495 -5.944 -0.195 1.00 3.14 N ATOM 0 H ASN A 22 -11.994 -5.156 4.499 1.00 1.45 H new ATOM 0 HA ASN A 22 -10.096 -5.921 2.423 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -12.639 -4.570 1.858 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -11.268 -3.573 1.411 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -12.433 -6.501 -1.047 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -13.400 -5.790 0.249 1.00 3.14 H new ATOM 300 N VAL A 23 -8.851 -4.386 4.052 1.00 1.22 N ATOM 301 CA VAL A 23 -8.012 -3.391 4.721 1.00 1.33 C ATOM 302 C VAL A 23 -7.108 -2.691 3.718 1.00 1.18 C ATOM 303 O VAL A 23 -6.230 -3.314 3.118 1.00 1.44 O ATOM 304 CB VAL A 23 -7.143 -3.999 5.848 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.977 -4.245 7.095 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.462 -5.282 5.392 1.00 1.50 C ATOM 0 H VAL A 23 -8.494 -5.341 4.094 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.695 -2.673 5.176 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.362 -3.279 6.092 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.347 -4.673 7.875 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.397 -3.302 7.444 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.786 -4.938 6.861 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.859 -5.683 6.207 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -7.218 -6.013 5.105 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.820 -5.069 4.537 1.00 1.50 H new ATOM 316 N ILE A 24 -7.330 -1.391 3.536 1.00 0.95 N ATOM 317 CA ILE A 24 -6.535 -0.609 2.601 1.00 0.84 C ATOM 318 C ILE A 24 -5.148 -0.331 3.184 1.00 0.93 C ATOM 319 O ILE A 24 -4.958 0.597 3.972 1.00 1.20 O ATOM 320 CB ILE A 24 -7.250 0.709 2.216 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.491 1.417 1.094 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.419 1.627 3.421 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.346 2.382 0.306 1.00 1.07 C ATOM 0 H ILE A 24 -8.052 -0.861 4.024 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.415 -1.193 1.688 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.248 0.457 1.857 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.646 1.957 1.522 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -6.080 0.669 0.415 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.925 2.542 3.113 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -8.014 1.122 4.182 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.439 1.874 3.831 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.744 2.849 -0.474 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -8.176 1.843 -0.151 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.736 3.151 0.973 1.00 1.07 H new ATOM 335 N LEU A 25 -4.184 -1.164 2.795 1.00 0.83 N ATOM 336 CA LEU A 25 -2.812 -1.038 3.281 1.00 0.96 C ATOM 337 C LEU A 25 -2.061 0.053 2.530 1.00 0.97 C ATOM 338 O LEU A 25 -2.268 0.254 1.332 1.00 0.91 O ATOM 339 CB LEU A 25 -2.065 -2.370 3.145 1.00 1.00 C ATOM 340 CG LEU A 25 -2.888 -3.617 3.483 1.00 1.18 C ATOM 341 CD1 LEU A 25 -2.019 -4.865 3.423 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.530 -3.480 4.858 1.00 2.07 C ATOM 0 H LEU A 25 -4.329 -1.935 2.143 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.860 -0.763 4.335 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.701 -2.461 2.122 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -1.190 -2.345 3.794 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.681 -3.714 2.741 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.622 -5.740 3.666 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.609 -4.975 2.419 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.204 -4.775 4.141 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -4.110 -4.376 5.080 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.753 -3.356 5.612 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -4.187 -2.610 4.868 1.00 2.07 H new ATOM 354 N PHE A 26 -1.186 0.750 3.246 1.00 1.12 N ATOM 355 CA PHE A 26 -0.392 1.822 2.662 1.00 1.20 C ATOM 356 C PHE A 26 1.057 1.380 2.475 1.00 1.32 C ATOM 357 O PHE A 26 1.552 0.519 3.204 1.00 1.44 O ATOM 358 CB PHE A 26 -0.445 3.067 3.551 1.00 1.34 C ATOM 359 CG PHE A 26 -1.652 3.936 3.314 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.921 3.381 3.221 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.517 5.310 3.190 1.00 1.57 C ATOM 362 CE1 PHE A 26 -4.027 4.181 3.009 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.619 6.113 2.977 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.876 5.548 2.886 1.00 1.79 C ATOM 0 H PHE A 26 -1.009 0.590 4.238 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.812 2.063 1.685 1.00 1.20 H new ATOM 0 HB2 PHE A 26 -0.433 2.756 4.596 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.455 3.659 3.384 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -3.045 2.312 3.315 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.537 5.758 3.261 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -5.009 3.738 2.939 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.499 7.182 2.882 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.740 6.175 2.719 1.00 1.79 H new ATOM 374 N CYS A 27 1.729 1.974 1.491 1.00 1.41 N ATOM 375 CA CYS A 27 3.121 1.644 1.202 1.00 1.61 C ATOM 376 C CYS A 27 4.058 2.220 2.264 1.00 1.74 C ATOM 377 O CYS A 27 3.608 2.705 3.306 1.00 1.77 O ATOM 378 CB CYS A 27 3.504 2.188 -0.174 1.00 1.85 C ATOM 379 SG CYS A 27 3.511 0.938 -1.498 1.00 2.57 S ATOM 0 H CYS A 27 1.331 2.687 0.880 1.00 1.41 H new ATOM 0 HA CYS A 27 3.223 0.559 1.211 1.00 1.61 H new ATOM 0 HB2 CYS A 27 2.809 2.983 -0.444 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.494 2.639 -0.111 1.00 1.85 H new ATOM 0 HG CYS A 27 2.397 0.269 -1.469 1.00 2.57 H new ATOM 384 N ASP A 28 5.362 2.165 1.992 1.00 1.97 N ATOM 385 CA ASP A 28 6.363 2.679 2.922 1.00 2.26 C ATOM 386 C ASP A 28 7.182 3.826 2.319 1.00 1.98 C ATOM 387 O ASP A 28 7.765 4.624 3.056 1.00 2.42 O ATOM 388 CB ASP A 28 7.295 1.548 3.360 1.00 2.91 C ATOM 389 CG ASP A 28 7.931 1.809 4.711 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.185 1.940 5.705 1.00 4.50 O ATOM 391 OD2 ASP A 28 9.176 1.883 4.776 1.00 4.25 O ATOM 0 H ASP A 28 5.748 1.769 1.135 1.00 1.97 H new ATOM 0 HA ASP A 28 5.831 3.078 3.786 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.734 0.614 3.401 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.078 1.417 2.613 1.00 2.91 H new ATOM 396 N MET A 29 7.244 3.904 0.985 1.00 1.83 N ATOM 397 CA MET A 29 8.014 4.952 0.319 1.00 2.30 C ATOM 398 C MET A 29 7.138 5.803 -0.607 1.00 2.71 C ATOM 399 O MET A 29 6.974 7.003 -0.379 1.00 3.26 O ATOM 400 CB MET A 29 9.171 4.329 -0.474 1.00 2.40 C ATOM 401 CG MET A 29 9.993 5.339 -1.263 1.00 2.84 C ATOM 402 SD MET A 29 11.694 5.467 -0.678 1.00 3.41 S ATOM 403 CE MET A 29 11.441 6.096 0.981 1.00 3.85 C ATOM 0 H MET A 29 6.773 3.258 0.352 1.00 1.83 H new ATOM 0 HA MET A 29 8.414 5.611 1.090 1.00 2.30 H new ATOM 0 HB2 MET A 29 9.828 3.800 0.216 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.768 3.586 -1.162 1.00 2.40 H new ATOM 0 HG2 MET A 29 9.996 5.055 -2.315 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.517 6.317 -1.198 1.00 2.84 H new ATOM 0 HE1 MET A 29 12.407 6.295 1.446 1.00 3.85 H new ATOM 0 HE2 MET A 29 10.863 7.019 0.936 1.00 3.85 H new ATOM 0 HE3 MET A 29 10.899 5.357 1.572 1.00 3.85 H new ATOM 413 N CYS A 30 6.599 5.185 -1.658 1.00 2.69 N ATOM 414 CA CYS A 30 5.760 5.899 -2.626 1.00 3.19 C ATOM 415 C CYS A 30 4.428 6.360 -2.011 1.00 2.97 C ATOM 416 O CYS A 30 3.846 7.346 -2.466 1.00 3.58 O ATOM 417 CB CYS A 30 5.514 5.030 -3.865 1.00 4.05 C ATOM 418 SG CYS A 30 4.176 3.812 -3.680 1.00 5.06 S ATOM 0 H CYS A 30 6.727 4.194 -1.862 1.00 2.69 H new ATOM 0 HA CYS A 30 6.301 6.796 -2.926 1.00 3.19 H new ATOM 0 HB2 CYS A 30 5.282 5.680 -4.709 1.00 4.05 H new ATOM 0 HB3 CYS A 30 6.436 4.503 -4.112 1.00 4.05 H new ATOM 0 HG CYS A 30 4.459 3.001 -2.704 1.00 5.06 H new ATOM 423 N ASN A 31 3.966 5.651 -0.971 1.00 2.45 N ATOM 424 CA ASN A 31 2.717 5.984 -0.269 1.00 2.64 C ATOM 425 C ASN A 31 1.477 5.444 -0.992 1.00 2.09 C ATOM 426 O ASN A 31 0.376 5.973 -0.824 1.00 2.28 O ATOM 427 CB ASN A 31 2.580 7.503 -0.064 1.00 3.36 C ATOM 428 CG ASN A 31 3.835 8.138 0.508 1.00 4.18 C ATOM 429 OD1 ASN A 31 4.493 8.940 -0.156 1.00 4.78 O ATOM 430 ND2 ASN A 31 4.175 7.789 1.746 1.00 4.65 N ATOM 0 H ASN A 31 4.445 4.833 -0.594 1.00 2.45 H new ATOM 0 HA ASN A 31 2.775 5.496 0.704 1.00 2.64 H new ATOM 0 HB2 ASN A 31 2.344 7.973 -1.018 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.742 7.700 0.605 1.00 3.36 H new ATOM 0 HD21 ASN A 31 5.008 8.189 2.178 1.00 4.65 H new ATOM 0 HD22 ASN A 31 3.603 7.121 2.263 1.00 4.65 H new ATOM 437 N LEU A 32 1.648 4.381 -1.780 1.00 1.69 N ATOM 438 CA LEU A 32 0.529 3.778 -2.495 1.00 1.44 C ATOM 439 C LEU A 32 -0.444 3.128 -1.509 1.00 1.30 C ATOM 440 O LEU A 32 -0.039 2.679 -0.435 1.00 1.46 O ATOM 441 CB LEU A 32 1.032 2.739 -3.501 1.00 1.76 C ATOM 442 CG LEU A 32 0.010 2.301 -4.552 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.715 1.830 -5.815 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.889 1.205 -3.998 1.00 2.03 C ATOM 0 H LEU A 32 2.546 3.924 -1.937 1.00 1.69 H new ATOM 0 HA LEU A 32 0.005 4.564 -3.039 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.904 3.145 -4.013 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.366 1.858 -2.953 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.613 3.158 -4.806 1.00 1.62 H new ATOM 0 HD11 LEU A 32 -0.026 1.522 -6.552 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.315 2.644 -6.222 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.362 0.986 -5.577 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.610 0.906 -4.759 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.282 0.345 -3.715 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.420 1.578 -3.122 1.00 2.03 H new ATOM 456 N ALA A 33 -1.726 3.080 -1.870 1.00 1.17 N ATOM 457 CA ALA A 33 -2.737 2.486 -0.999 1.00 1.05 C ATOM 458 C ALA A 33 -3.674 1.562 -1.773 1.00 0.96 C ATOM 459 O ALA A 33 -4.364 1.999 -2.693 1.00 1.10 O ATOM 460 CB ALA A 33 -3.532 3.576 -0.300 1.00 1.13 C ATOM 0 H ALA A 33 -2.086 3.443 -2.753 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.220 1.883 -0.252 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.283 3.121 0.346 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -2.859 4.189 0.300 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.025 4.201 -1.045 1.00 1.13 H new ATOM 466 N VAL A 34 -3.703 0.287 -1.377 1.00 0.82 N ATOM 467 CA VAL A 34 -4.567 -0.705 -2.016 1.00 0.77 C ATOM 468 C VAL A 34 -4.906 -1.819 -1.034 1.00 0.66 C ATOM 469 O VAL A 34 -4.068 -2.211 -0.219 1.00 0.62 O ATOM 470 CB VAL A 34 -3.917 -1.349 -3.268 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.941 -0.396 -4.453 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.495 -1.808 -2.975 1.00 0.76 C ATOM 0 H VAL A 34 -3.135 -0.082 -0.614 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.464 -0.171 -2.329 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.508 -2.227 -3.529 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.478 -0.876 -5.315 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.973 -0.138 -4.692 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.389 0.510 -4.203 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -2.065 -2.255 -3.871 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.892 -0.952 -2.671 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.509 -2.545 -2.172 1.00 0.76 H new ATOM 482 N HIS A 35 -6.126 -2.341 -1.117 1.00 0.69 N ATOM 483 CA HIS A 35 -6.536 -3.425 -0.231 1.00 0.66 C ATOM 484 C HIS A 35 -5.756 -4.694 -0.565 1.00 0.59 C ATOM 485 O HIS A 35 -5.665 -5.083 -1.731 1.00 0.67 O ATOM 486 CB HIS A 35 -8.036 -3.716 -0.346 1.00 0.77 C ATOM 487 CG HIS A 35 -8.921 -2.520 -0.178 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.563 -1.952 -1.249 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.253 -1.841 0.947 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.269 -0.948 -0.761 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.114 -0.843 0.568 1.00 1.49 N ATOM 0 H HIS A 35 -6.839 -2.036 -1.779 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.324 -3.110 0.791 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -8.232 -4.162 -1.321 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.306 -4.459 0.404 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.906 -2.046 1.949 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.891 -0.295 -1.355 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.552 -0.154 1.179 1.00 1.49 H new ATOM 499 N GLN A 36 -5.200 -5.338 0.458 1.00 0.62 N ATOM 500 CA GLN A 36 -4.437 -6.574 0.259 1.00 0.70 C ATOM 501 C GLN A 36 -5.301 -7.673 -0.369 1.00 0.75 C ATOM 502 O GLN A 36 -4.776 -8.615 -0.960 1.00 0.89 O ATOM 503 CB GLN A 36 -3.844 -7.073 1.584 1.00 0.86 C ATOM 504 CG GLN A 36 -4.810 -7.021 2.761 1.00 0.88 C ATOM 505 CD GLN A 36 -5.226 -8.394 3.257 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.666 -9.413 2.854 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.214 -8.424 4.144 1.00 0.99 N ATOM 0 H GLN A 36 -5.261 -5.030 1.428 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.623 -6.342 -0.428 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.504 -8.100 1.453 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.965 -6.475 1.824 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.345 -6.472 3.580 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.699 -6.463 2.468 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.650 -7.555 4.451 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.536 -9.316 4.518 1.00 0.99 H new ATOM 516 N GLU A 37 -6.626 -7.534 -0.263 1.00 0.74 N ATOM 517 CA GLU A 37 -7.555 -8.500 -0.846 1.00 0.87 C ATOM 518 C GLU A 37 -7.892 -8.102 -2.279 1.00 0.92 C ATOM 519 O GLU A 37 -8.301 -8.931 -3.094 1.00 1.09 O ATOM 520 CB GLU A 37 -8.832 -8.592 -0.007 1.00 0.93 C ATOM 521 CG GLU A 37 -8.604 -9.168 1.381 1.00 1.48 C ATOM 522 CD GLU A 37 -8.405 -10.671 1.358 1.00 1.94 C ATOM 523 OE1 GLU A 37 -7.259 -11.113 1.131 1.00 2.46 O ATOM 524 OE2 GLU A 37 -9.395 -11.403 1.563 1.00 2.59 O ATOM 0 H GLU A 37 -7.078 -6.759 0.223 1.00 0.74 H new ATOM 0 HA GLU A 37 -7.078 -9.480 -0.854 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -9.268 -7.597 0.088 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.560 -9.210 -0.533 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.730 -8.695 1.828 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -9.457 -8.927 2.016 1.00 1.48 H new ATOM 531 N CYS A 38 -7.703 -6.817 -2.570 1.00 0.83 N ATOM 532 CA CYS A 38 -7.962 -6.265 -3.882 1.00 0.95 C ATOM 533 C CYS A 38 -6.829 -6.620 -4.833 1.00 1.02 C ATOM 534 O CYS A 38 -7.061 -7.026 -5.972 1.00 1.19 O ATOM 535 CB CYS A 38 -8.085 -4.748 -3.767 1.00 0.94 C ATOM 536 SG CYS A 38 -9.724 -4.082 -4.193 1.00 1.48 S ATOM 0 H CYS A 38 -7.364 -6.133 -1.894 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.889 -6.682 -4.275 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.843 -4.454 -2.746 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -7.341 -4.287 -4.416 1.00 0.94 H new ATOM 0 HG CYS A 38 -10.069 -3.185 -3.317 1.00 1.48 H new ATOM 541 N TYR A 39 -5.597 -6.454 -4.353 1.00 0.92 N ATOM 542 CA TYR A 39 -4.419 -6.751 -5.161 1.00 1.03 C ATOM 543 C TYR A 39 -4.197 -8.260 -5.301 1.00 1.18 C ATOM 544 O TYR A 39 -3.845 -8.743 -6.378 1.00 1.37 O ATOM 545 CB TYR A 39 -3.175 -6.092 -4.565 1.00 0.96 C ATOM 546 CG TYR A 39 -2.162 -5.661 -5.604 1.00 1.12 C ATOM 547 CD1 TYR A 39 -1.408 -6.600 -6.299 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.961 -4.316 -5.890 1.00 1.53 C ATOM 549 CE1 TYR A 39 -0.483 -6.210 -7.248 1.00 1.87 C ATOM 550 CE2 TYR A 39 -1.036 -3.920 -6.839 1.00 1.72 C ATOM 551 CZ TYR A 39 -0.300 -4.870 -7.515 1.00 1.59 C ATOM 552 OH TYR A 39 0.623 -4.480 -8.457 1.00 1.87 O ATOM 0 H TYR A 39 -5.391 -6.117 -3.413 1.00 0.92 H new ATOM 0 HA TYR A 39 -4.596 -6.342 -6.156 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -3.478 -5.222 -3.983 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.701 -6.789 -3.874 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -1.548 -7.651 -6.094 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.536 -3.569 -5.363 1.00 1.53 H new ATOM 0 HE1 TYR A 39 0.095 -6.952 -7.779 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.891 -2.871 -7.050 1.00 1.72 H new ATOM 0 HH TYR A 39 0.628 -3.502 -8.525 1.00 1.87 H new ATOM 562 N GLY A 40 -4.398 -8.994 -4.206 1.00 1.18 N ATOM 563 CA GLY A 40 -4.211 -10.438 -4.227 1.00 1.43 C ATOM 564 C GLY A 40 -3.134 -10.900 -3.259 1.00 1.35 C ATOM 565 O GLY A 40 -2.301 -11.739 -3.605 1.00 1.68 O ATOM 0 H GLY A 40 -4.687 -8.614 -3.305 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -5.153 -10.927 -3.978 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.946 -10.752 -5.237 1.00 1.43 H new ATOM 569 N VAL A 41 -3.155 -10.353 -2.045 1.00 1.19 N ATOM 570 CA VAL A 41 -2.183 -10.708 -1.016 1.00 1.17 C ATOM 571 C VAL A 41 -2.855 -11.508 0.099 1.00 1.34 C ATOM 572 O VAL A 41 -3.963 -11.172 0.523 1.00 1.45 O ATOM 573 CB VAL A 41 -1.518 -9.447 -0.419 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.402 -9.826 0.543 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.991 -8.543 -1.527 1.00 1.28 C ATOM 0 H VAL A 41 -3.840 -9.657 -1.750 1.00 1.19 H new ATOM 0 HA VAL A 41 -1.412 -11.319 -1.485 1.00 1.17 H new ATOM 0 HB VAL A 41 -2.274 -8.897 0.141 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.050 -8.922 0.950 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.811 -10.425 1.357 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.355 -10.403 0.013 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.526 -7.661 -1.087 1.00 1.28 H new ATOM 0 HG22 VAL A 41 -0.253 -9.085 -2.118 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.816 -8.236 -2.170 1.00 1.28 H new ATOM 585 N PRO A 42 -2.200 -12.584 0.588 1.00 1.57 N ATOM 586 CA PRO A 42 -2.748 -13.436 1.654 1.00 1.85 C ATOM 587 C PRO A 42 -3.180 -12.635 2.883 1.00 1.54 C ATOM 588 O PRO A 42 -4.322 -12.745 3.332 1.00 1.66 O ATOM 589 CB PRO A 42 -1.588 -14.386 2.004 1.00 2.31 C ATOM 590 CG PRO A 42 -0.382 -13.801 1.351 1.00 2.31 C ATOM 591 CD PRO A 42 -0.883 -13.064 0.143 1.00 1.78 C ATOM 0 HA PRO A 42 -3.649 -13.955 1.327 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -1.453 -14.459 3.083 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.782 -15.394 1.638 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.141 -13.128 2.030 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.325 -14.581 1.067 1.00 2.31 H new ATOM 0 HD2 PRO A 42 -0.223 -12.242 -0.133 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.961 -13.716 -0.727 1.00 1.78 H new ATOM 599 N TYR A 43 -2.263 -11.833 3.423 1.00 1.33 N ATOM 600 CA TYR A 43 -2.551 -11.015 4.600 1.00 1.25 C ATOM 601 C TYR A 43 -1.476 -9.946 4.803 1.00 1.39 C ATOM 602 O TYR A 43 -0.547 -9.828 4.001 1.00 1.72 O ATOM 603 CB TYR A 43 -2.672 -11.891 5.858 1.00 1.44 C ATOM 604 CG TYR A 43 -1.661 -13.022 5.951 1.00 1.93 C ATOM 605 CD1 TYR A 43 -0.397 -12.921 5.372 1.00 2.76 C ATOM 606 CD2 TYR A 43 -1.977 -14.190 6.625 1.00 2.52 C ATOM 607 CE1 TYR A 43 0.515 -13.954 5.467 1.00 3.65 C ATOM 608 CE2 TYR A 43 -1.071 -15.229 6.726 1.00 3.43 C ATOM 609 CZ TYR A 43 0.174 -15.106 6.144 1.00 3.86 C ATOM 610 OH TYR A 43 1.079 -16.138 6.241 1.00 4.92 O ATOM 0 H TYR A 43 -1.314 -11.732 3.064 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.505 -10.515 4.431 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.566 -11.255 6.737 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -3.675 -12.316 5.892 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -0.126 -12.021 4.841 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -2.951 -14.291 7.081 1.00 2.52 H new ATOM 0 HE1 TYR A 43 1.491 -13.860 5.013 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -1.336 -16.131 7.257 1.00 3.43 H new ATOM 0 HH TYR A 43 0.682 -16.875 6.751 1.00 4.92 H new ATOM 620 N ILE A 44 -1.605 -9.174 5.883 1.00 1.56 N ATOM 621 CA ILE A 44 -0.638 -8.120 6.192 1.00 1.89 C ATOM 622 C ILE A 44 0.651 -8.716 6.764 1.00 2.05 C ATOM 623 O ILE A 44 0.632 -9.335 7.829 1.00 2.28 O ATOM 624 CB ILE A 44 -1.205 -7.093 7.201 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.581 -6.589 6.752 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.241 -5.925 7.368 1.00 2.63 C ATOM 627 CD1 ILE A 44 -3.429 -6.053 7.885 1.00 3.46 C ATOM 0 H ILE A 44 -2.367 -9.258 6.556 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.425 -7.607 5.254 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.322 -7.591 8.164 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.446 -5.804 6.008 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.115 -7.404 6.263 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -0.654 -5.211 8.081 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.716 -6.293 7.737 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.095 -5.434 6.406 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.388 -5.714 7.493 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.595 -6.841 8.619 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -2.916 -5.217 8.360 1.00 3.46 H new ATOM 639 N PRO A 45 1.791 -8.541 6.059 1.00 2.07 N ATOM 640 CA PRO A 45 3.095 -9.067 6.499 1.00 2.37 C ATOM 641 C PRO A 45 3.531 -8.507 7.856 1.00 2.75 C ATOM 642 O PRO A 45 2.819 -7.706 8.465 1.00 2.88 O ATOM 643 CB PRO A 45 4.061 -8.612 5.396 1.00 2.32 C ATOM 644 CG PRO A 45 3.197 -8.329 4.216 1.00 2.13 C ATOM 645 CD PRO A 45 1.901 -7.822 4.774 1.00 1.97 C ATOM 0 HA PRO A 45 3.064 -10.148 6.638 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.616 -7.725 5.700 1.00 2.32 H new ATOM 0 HB3 PRO A 45 4.795 -9.386 5.171 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.658 -7.589 3.562 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.041 -9.228 3.620 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.918 -6.741 4.916 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.063 -8.044 4.114 1.00 1.97 H new ATOM 653 N GLU A 46 4.708 -8.940 8.322 1.00 3.10 N ATOM 654 CA GLU A 46 5.247 -8.491 9.610 1.00 3.50 C ATOM 655 C GLU A 46 5.374 -6.966 9.661 1.00 3.03 C ATOM 656 O GLU A 46 4.875 -6.327 10.589 1.00 3.32 O ATOM 657 CB GLU A 46 6.610 -9.139 9.876 1.00 3.94 C ATOM 658 CG GLU A 46 6.518 -10.502 10.549 1.00 4.72 C ATOM 659 CD GLU A 46 7.877 -11.120 10.823 1.00 5.19 C ATOM 660 OE1 GLU A 46 8.758 -11.045 9.939 1.00 5.58 O ATOM 661 OE2 GLU A 46 8.062 -11.682 11.924 1.00 5.53 O ATOM 0 H GLU A 46 5.305 -9.601 7.826 1.00 3.10 H new ATOM 0 HA GLU A 46 4.547 -8.800 10.387 1.00 3.50 H new ATOM 0 HB2 GLU A 46 7.143 -9.245 8.931 1.00 3.94 H new ATOM 0 HB3 GLU A 46 7.203 -8.473 10.503 1.00 3.94 H new ATOM 0 HG2 GLU A 46 5.974 -10.401 11.488 1.00 4.72 H new ATOM 0 HG3 GLU A 46 5.939 -11.175 9.916 1.00 4.72 H new ATOM 668 N GLY A 47 6.042 -6.390 8.659 1.00 2.57 N ATOM 669 CA GLY A 47 6.218 -4.947 8.610 1.00 2.25 C ATOM 670 C GLY A 47 5.070 -4.247 7.902 1.00 1.99 C ATOM 671 O GLY A 47 3.904 -4.489 8.215 1.00 2.73 O ATOM 0 H GLY A 47 6.463 -6.898 7.882 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.305 -4.560 9.625 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.152 -4.715 8.099 1.00 2.25 H new ATOM 675 N GLN A 48 5.401 -3.381 6.946 1.00 1.64 N ATOM 676 CA GLN A 48 4.389 -2.646 6.187 1.00 2.18 C ATOM 677 C GLN A 48 4.239 -3.231 4.778 1.00 1.91 C ATOM 678 O GLN A 48 4.548 -4.405 4.552 1.00 1.93 O ATOM 679 CB GLN A 48 4.772 -1.158 6.122 1.00 2.91 C ATOM 680 CG GLN A 48 3.607 -0.207 6.361 1.00 3.68 C ATOM 681 CD GLN A 48 2.875 -0.486 7.660 1.00 4.64 C ATOM 682 OE1 GLN A 48 3.468 -0.458 8.738 1.00 5.09 O ATOM 683 NE2 GLN A 48 1.577 -0.758 7.567 1.00 5.34 N ATOM 0 H GLN A 48 6.362 -3.171 6.678 1.00 1.64 H new ATOM 0 HA GLN A 48 3.428 -2.741 6.692 1.00 2.18 H new ATOM 0 HB2 GLN A 48 5.547 -0.960 6.863 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.205 -0.947 5.144 1.00 2.91 H new ATOM 0 HG2 GLN A 48 3.977 0.818 6.371 1.00 3.68 H new ATOM 0 HG3 GLN A 48 2.905 -0.284 5.530 1.00 3.68 H new ATOM 0 HE21 GLN A 48 1.123 -0.771 6.654 1.00 5.34 H new ATOM 0 HE22 GLN A 48 1.035 -0.953 8.409 1.00 5.34 H new ATOM 692 N TRP A 49 3.765 -2.417 3.828 1.00 2.10 N ATOM 693 CA TRP A 49 3.585 -2.865 2.454 1.00 1.86 C ATOM 694 C TRP A 49 4.538 -2.134 1.508 1.00 1.50 C ATOM 695 O TRP A 49 4.725 -0.922 1.619 1.00 1.57 O ATOM 696 CB TRP A 49 2.139 -2.640 2.000 1.00 2.07 C ATOM 697 CG TRP A 49 1.809 -3.345 0.719 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.804 -4.692 0.511 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.446 -2.743 -0.532 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.460 -4.969 -0.790 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.236 -3.789 -1.450 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.279 -1.424 -0.963 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.867 -3.556 -2.773 1.00 0.99 C ATOM 704 CZ3 TRP A 49 0.913 -1.195 -2.277 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.709 -2.256 -3.168 1.00 1.26 C ATOM 0 H TRP A 49 3.501 -1.445 3.992 1.00 2.10 H new ATOM 0 HA TRP A 49 3.810 -3.931 2.422 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.461 -2.983 2.782 1.00 2.07 H new ATOM 0 HB3 TRP A 49 1.966 -1.571 1.875 1.00 2.07 H new ATOM 0 HD1 TRP A 49 2.037 -5.434 1.260 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.384 -5.901 -1.198 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.433 -0.599 -0.283 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.711 -4.373 -3.462 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 0.782 -0.180 -2.622 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.421 -2.044 -4.187 1.00 1.26 H new ATOM 716 N LEU A 50 5.124 -2.880 0.573 1.00 1.29 N ATOM 717 CA LEU A 50 6.043 -2.308 -0.408 1.00 1.10 C ATOM 718 C LEU A 50 5.661 -2.766 -1.811 1.00 1.01 C ATOM 719 O LEU A 50 5.919 -3.912 -2.187 1.00 1.05 O ATOM 720 CB LEU A 50 7.494 -2.715 -0.115 1.00 1.13 C ATOM 721 CG LEU A 50 8.140 -2.057 1.112 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.071 -0.541 1.011 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.483 -2.542 2.398 1.00 2.25 C ATOM 0 H LEU A 50 4.978 -3.885 0.475 1.00 1.29 H new ATOM 0 HA LEU A 50 5.969 -1.223 -0.342 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.528 -3.796 0.017 1.00 1.13 H new ATOM 0 HB3 LEU A 50 8.100 -2.481 -0.990 1.00 1.13 H new ATOM 0 HG LEU A 50 9.190 -2.349 1.137 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.535 -0.096 1.891 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.600 -0.211 0.117 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.029 -0.227 0.952 1.00 1.45 H new ATOM 0 HD21 LEU A 50 7.958 -2.061 3.253 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.423 -2.289 2.383 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.597 -3.623 2.480 1.00 2.25 H new ATOM 735 N CYS A 51 5.043 -1.872 -2.581 1.00 1.04 N ATOM 736 CA CYS A 51 4.627 -2.187 -3.947 1.00 1.10 C ATOM 737 C CYS A 51 5.825 -2.657 -4.784 1.00 1.15 C ATOM 738 O CYS A 51 6.976 -2.534 -4.358 1.00 1.15 O ATOM 739 CB CYS A 51 3.952 -0.965 -4.589 1.00 1.28 C ATOM 740 SG CYS A 51 5.071 0.435 -4.912 1.00 2.02 S ATOM 0 H CYS A 51 4.819 -0.923 -2.282 1.00 1.04 H new ATOM 0 HA CYS A 51 3.904 -3.002 -3.914 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.494 -1.271 -5.529 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.147 -0.627 -3.937 1.00 1.28 H new ATOM 0 HG CYS A 51 4.559 1.523 -4.417 1.00 2.02 H new ATOM 745 N ARG A 52 5.555 -3.206 -5.969 1.00 1.26 N ATOM 746 CA ARG A 52 6.623 -3.702 -6.846 1.00 1.42 C ATOM 747 C ARG A 52 7.626 -2.601 -7.211 1.00 1.50 C ATOM 748 O ARG A 52 8.785 -2.890 -7.512 1.00 1.61 O ATOM 749 CB ARG A 52 6.034 -4.314 -8.122 1.00 1.61 C ATOM 750 CG ARG A 52 5.699 -5.791 -7.987 1.00 1.88 C ATOM 751 CD ARG A 52 4.343 -6.116 -8.601 1.00 2.15 C ATOM 752 NE ARG A 52 4.326 -7.432 -9.241 1.00 2.66 N ATOM 753 CZ ARG A 52 3.372 -7.842 -10.082 1.00 3.21 C ATOM 754 NH1 ARG A 52 2.349 -7.046 -10.386 1.00 3.46 N ATOM 755 NH2 ARG A 52 3.440 -9.054 -10.622 1.00 4.03 N ATOM 0 H ARG A 52 4.613 -3.319 -6.344 1.00 1.26 H new ATOM 0 HA ARG A 52 7.159 -4.472 -6.291 1.00 1.42 H new ATOM 0 HB2 ARG A 52 5.131 -3.768 -8.394 1.00 1.61 H new ATOM 0 HB3 ARG A 52 6.743 -4.184 -8.939 1.00 1.61 H new ATOM 0 HG2 ARG A 52 6.472 -6.386 -8.474 1.00 1.88 H new ATOM 0 HG3 ARG A 52 5.698 -6.070 -6.933 1.00 1.88 H new ATOM 0 HD2 ARG A 52 3.578 -6.081 -7.826 1.00 2.15 H new ATOM 0 HD3 ARG A 52 4.087 -5.353 -9.336 1.00 2.15 H new ATOM 0 HE ARG A 52 5.089 -8.076 -9.032 1.00 2.66 H new ATOM 0 HH11 ARG A 52 2.289 -6.114 -9.976 1.00 3.46 H new ATOM 0 HH12 ARG A 52 1.626 -7.368 -11.029 1.00 3.46 H new ATOM 0 HH21 ARG A 52 4.220 -9.671 -10.394 1.00 4.03 H new ATOM 0 HH22 ARG A 52 2.712 -9.368 -11.264 1.00 4.03 H new ATOM 769 N HIS A 53 7.189 -1.342 -7.149 1.00 1.54 N ATOM 770 CA HIS A 53 8.061 -0.208 -7.440 1.00 1.68 C ATOM 771 C HIS A 53 8.807 0.197 -6.177 1.00 1.52 C ATOM 772 O HIS A 53 9.904 0.754 -6.228 1.00 1.58 O ATOM 773 CB HIS A 53 7.250 0.978 -7.967 1.00 1.89 C ATOM 774 CG HIS A 53 7.485 1.271 -9.416 1.00 2.25 C ATOM 775 ND1 HIS A 53 7.207 0.371 -10.423 1.00 2.70 N ATOM 776 CD2 HIS A 53 7.971 2.377 -10.028 1.00 2.82 C ATOM 777 CE1 HIS A 53 7.511 0.909 -11.590 1.00 3.10 C ATOM 778 NE2 HIS A 53 7.977 2.127 -11.378 1.00 3.17 N ATOM 0 H HIS A 53 6.234 -1.084 -6.899 1.00 1.54 H new ATOM 0 HA HIS A 53 8.775 -0.504 -8.208 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.189 0.779 -7.813 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.496 1.864 -7.382 1.00 1.89 H new ATOM 0 HD2 HIS A 53 8.294 3.287 -9.544 1.00 2.82 H new ATOM 0 HE1 HIS A 53 7.398 0.434 -12.553 1.00 3.10 H new ATOM 0 HE2 HIS A 53 8.290 2.776 -12.100 1.00 3.17 H new ATOM 787 N CYS A 54 8.176 -0.094 -5.046 1.00 1.39 N ATOM 788 CA CYS A 54 8.710 0.213 -3.742 1.00 1.32 C ATOM 789 C CYS A 54 9.817 -0.767 -3.370 1.00 1.19 C ATOM 790 O CYS A 54 10.937 -0.364 -3.051 1.00 1.24 O ATOM 791 CB CYS A 54 7.571 0.138 -2.735 1.00 1.39 C ATOM 792 SG CYS A 54 7.063 1.745 -2.048 1.00 1.89 S ATOM 0 H CYS A 54 7.267 -0.556 -5.018 1.00 1.39 H new ATOM 0 HA CYS A 54 9.144 1.213 -3.744 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.709 -0.327 -3.214 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.870 -0.515 -1.915 1.00 1.39 H new ATOM 0 HG CYS A 54 5.795 1.714 -1.763 1.00 1.89 H new