USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 300 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 18 THR OG1 : rot -105:sc= 0.12 USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= 0.12 USER MOD Set 2.1: A 13 CYS SG : rot 167:sc= -0.759! USER MOD Set 2.2: A 15 ASN : amide:sc= 0.766 K(o=-13,f=-16) USER MOD Set 2.3: A 16 CYS SG : rot -33:sc= -5.75! USER MOD Set 2.4: A 34 CYS SG : rot -133:sc= -2.05! USER MOD Set 2.5: A 37 CYS SG : rot 72:sc= -5.04! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00972 USER MOD Single : A 21 THR OG1 : rot -119:sc= 0.346 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0145 USER MOD Single : A 27 ASN : amide:sc= -2.01! C(o=-2!,f=-11!) USER MOD Single : A 35 ASN : amide:sc= -0.348 K(o=-0.35,f=-2.8) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -157:sc= -0.0781 (180deg=-0.595) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.660 3.011 3.047 1.00 34.24 N ATOM 152 CA LEU A 11 -13.360 2.382 3.300 1.00 10.04 C ATOM 153 C LEU A 11 -12.346 3.455 3.732 1.00 53.11 C ATOM 154 O LEU A 11 -12.456 4.624 3.354 1.00 41.45 O ATOM 155 CB LEU A 11 -12.844 1.653 2.017 1.00 3.31 C ATOM 156 CG LEU A 11 -13.684 0.443 1.512 1.00 32.24 C ATOM 157 CD1 LEU A 11 -13.098 -0.134 0.197 1.00 34.35 C ATOM 158 CD2 LEU A 11 -13.784 -0.638 2.602 1.00 31.24 C ATOM 0 HA LEU A 11 -13.475 1.645 4.095 1.00 10.04 H new ATOM 0 HB2 LEU A 11 -12.784 2.385 1.211 1.00 3.31 H new ATOM 0 HB3 LEU A 11 -11.829 1.306 2.209 1.00 3.31 H new ATOM 0 HG LEU A 11 -14.692 0.795 1.293 1.00 32.24 H new ATOM 0 HD11 LEU A 11 -13.705 -0.978 -0.132 1.00 34.35 H new ATOM 0 HD12 LEU A 11 -13.102 0.638 -0.573 1.00 34.35 H new ATOM 0 HD13 LEU A 11 -12.075 -0.468 0.370 1.00 34.35 H new ATOM 0 HD21 LEU A 11 -14.375 -1.476 2.231 1.00 31.24 H new ATOM 0 HD22 LEU A 11 -12.784 -0.986 2.862 1.00 31.24 H new ATOM 0 HD23 LEU A 11 -14.264 -0.219 3.487 1.00 31.24 H new ATOM 170 N SER A 12 -11.379 3.038 4.529 1.00 22.31 N ATOM 171 CA SER A 12 -10.236 3.857 4.920 1.00 11.54 C ATOM 172 C SER A 12 -8.960 3.036 4.638 1.00 24.44 C ATOM 173 O SER A 12 -9.009 1.794 4.681 1.00 23.50 O ATOM 174 CB SER A 12 -10.337 4.211 6.420 1.00 54.20 C ATOM 175 OG SER A 12 -11.568 4.859 6.752 1.00 23.53 O ATOM 0 H SER A 12 -11.362 2.102 4.933 1.00 22.31 H new ATOM 0 HA SER A 12 -10.213 4.790 4.358 1.00 11.54 H new ATOM 0 HB2 SER A 12 -10.239 3.301 7.011 1.00 54.20 H new ATOM 0 HB3 SER A 12 -9.505 4.859 6.693 1.00 54.20 H new ATOM 0 HG SER A 12 -11.583 5.060 7.711 1.00 23.53 H new ATOM 181 N CYS A 13 -7.846 3.728 4.304 1.00 65.11 N ATOM 182 CA CYS A 13 -6.514 3.111 4.131 1.00 72.03 C ATOM 183 C CYS A 13 -6.157 2.319 5.387 1.00 73.22 C ATOM 184 O CYS A 13 -6.112 2.880 6.479 1.00 51.35 O ATOM 185 CB CYS A 13 -5.473 4.227 3.854 1.00 53.50 C ATOM 186 SG CYS A 13 -3.750 3.661 3.552 1.00 54.43 S ATOM 0 H CYS A 13 -7.848 4.736 4.147 1.00 65.11 H new ATOM 0 HA CYS A 13 -6.518 2.424 3.285 1.00 72.03 H new ATOM 0 HB2 CYS A 13 -5.804 4.799 2.987 1.00 53.50 H new ATOM 0 HB3 CYS A 13 -5.467 4.910 4.703 1.00 53.50 H new ATOM 0 HG CYS A 13 -3.050 4.643 3.066 1.00 54.43 H new ATOM 191 N ALA A 14 -5.949 1.002 5.221 1.00 43.51 N ATOM 192 CA ALA A 14 -5.657 0.072 6.336 1.00 20.51 C ATOM 193 C ALA A 14 -4.388 0.468 7.128 1.00 30.55 C ATOM 194 O ALA A 14 -4.154 -0.051 8.227 1.00 75.51 O ATOM 195 CB ALA A 14 -5.521 -1.357 5.807 1.00 0.04 C ATOM 0 H ALA A 14 -5.978 0.547 4.309 1.00 43.51 H new ATOM 0 HA ALA A 14 -6.497 0.131 7.028 1.00 20.51 H new ATOM 0 HB1 ALA A 14 -5.306 -2.033 6.635 1.00 0.04 H new ATOM 0 HB2 ALA A 14 -6.452 -1.657 5.326 1.00 0.04 H new ATOM 0 HB3 ALA A 14 -4.708 -1.401 5.083 1.00 0.04 H new ATOM 201 N ASN A 15 -3.580 1.375 6.538 1.00 13.23 N ATOM 202 CA ASN A 15 -2.363 1.912 7.147 1.00 0.20 C ATOM 203 C ASN A 15 -2.628 3.342 7.682 1.00 20.13 C ATOM 204 O ASN A 15 -2.749 3.539 8.887 1.00 64.32 O ATOM 205 CB ASN A 15 -1.197 1.909 6.114 1.00 61.03 C ATOM 206 CG ASN A 15 0.144 2.350 6.698 1.00 12.22 C ATOM 207 OD1 ASN A 15 0.434 2.136 7.873 1.00 24.25 O ATOM 208 ND2 ASN A 15 0.970 2.960 5.878 1.00 43.23 N ATOM 0 H ASN A 15 -3.766 1.755 5.610 1.00 13.23 H new ATOM 0 HA ASN A 15 -2.072 1.279 7.986 1.00 0.20 H new ATOM 0 HB2 ASN A 15 -1.091 0.905 5.702 1.00 61.03 H new ATOM 0 HB3 ASN A 15 -1.456 2.568 5.285 1.00 61.03 H new ATOM 0 HD21 ASN A 15 1.882 3.271 6.211 1.00 43.23 H new ATOM 0 HD22 ASN A 15 0.699 3.122 4.908 1.00 43.23 H new ATOM 215 N CYS A 16 -2.770 4.336 6.766 1.00 73.23 N ATOM 216 CA CYS A 16 -2.769 5.783 7.126 1.00 3.13 C ATOM 217 C CYS A 16 -4.179 6.326 7.441 1.00 33.14 C ATOM 218 O CYS A 16 -4.314 7.497 7.825 1.00 32.02 O ATOM 219 CB CYS A 16 -2.117 6.584 5.974 1.00 3.44 C ATOM 220 SG CYS A 16 -2.908 6.359 4.349 1.00 0.03 S ATOM 0 H CYS A 16 -2.887 4.162 5.768 1.00 73.23 H new ATOM 0 HA CYS A 16 -2.191 5.901 8.043 1.00 3.13 H new ATOM 0 HB2 CYS A 16 -2.137 7.643 6.229 1.00 3.44 H new ATOM 0 HB3 CYS A 16 -1.069 6.295 5.896 1.00 3.44 H new ATOM 0 HG CYS A 16 -3.376 5.150 4.258 1.00 0.03 H new ATOM 225 N GLN A 17 -5.210 5.468 7.259 1.00 2.33 N ATOM 226 CA GLN A 17 -6.638 5.773 7.527 1.00 43.34 C ATOM 227 C GLN A 17 -7.233 6.872 6.618 1.00 15.52 C ATOM 228 O GLN A 17 -8.371 7.292 6.846 1.00 53.22 O ATOM 229 CB GLN A 17 -6.888 6.094 9.038 1.00 15.33 C ATOM 230 CG GLN A 17 -6.600 4.917 9.993 1.00 41.31 C ATOM 231 CD GLN A 17 -6.904 5.248 11.458 1.00 20.20 C ATOM 232 OE1 GLN A 17 -6.040 5.708 12.205 1.00 44.24 O ATOM 233 NE2 GLN A 17 -8.142 5.037 11.870 1.00 22.23 N ATOM 0 H GLN A 17 -5.069 4.519 6.913 1.00 2.33 H new ATOM 0 HA GLN A 17 -7.175 4.859 7.274 1.00 43.34 H new ATOM 0 HB2 GLN A 17 -6.265 6.941 9.325 1.00 15.33 H new ATOM 0 HB3 GLN A 17 -7.925 6.404 9.165 1.00 15.33 H new ATOM 0 HG2 GLN A 17 -7.195 4.056 9.690 1.00 41.31 H new ATOM 0 HG3 GLN A 17 -5.553 4.629 9.901 1.00 41.31 H new ATOM 0 HE21 GLN A 17 -8.835 4.655 11.227 1.00 22.23 H new ATOM 0 HE22 GLN A 17 -8.404 5.257 12.831 1.00 22.23 H new ATOM 242 N THR A 18 -6.496 7.315 5.577 1.00 73.52 N ATOM 243 CA THR A 18 -7.014 8.330 4.650 1.00 42.01 C ATOM 244 C THR A 18 -8.084 7.683 3.739 1.00 25.52 C ATOM 245 O THR A 18 -7.892 6.575 3.210 1.00 70.40 O ATOM 246 CB THR A 18 -5.894 9.042 3.800 1.00 61.45 C ATOM 247 OG1 THR A 18 -6.445 10.205 3.174 1.00 44.32 O ATOM 248 CG2 THR A 18 -5.287 8.146 2.706 1.00 14.43 C ATOM 0 H THR A 18 -5.554 6.988 5.363 1.00 73.52 H new ATOM 0 HA THR A 18 -7.462 9.123 5.249 1.00 42.01 H new ATOM 0 HB THR A 18 -5.093 9.295 4.495 1.00 61.45 H new ATOM 0 HG1 THR A 18 -6.588 10.027 2.221 1.00 44.32 H new ATOM 0 HG21 THR A 18 -4.524 8.702 2.162 1.00 14.43 H new ATOM 0 HG22 THR A 18 -4.836 7.266 3.165 1.00 14.43 H new ATOM 0 HG23 THR A 18 -6.070 7.834 2.015 1.00 14.43 H new ATOM 256 N THR A 19 -9.231 8.351 3.643 1.00 23.22 N ATOM 257 CA THR A 19 -10.365 7.910 2.812 1.00 33.11 C ATOM 258 C THR A 19 -10.251 8.480 1.384 1.00 13.52 C ATOM 259 O THR A 19 -10.929 8.007 0.472 1.00 15.15 O ATOM 260 CB THR A 19 -11.717 8.333 3.481 1.00 43.12 C ATOM 261 OG1 THR A 19 -11.669 9.736 3.802 1.00 13.45 O ATOM 262 CG2 THR A 19 -11.997 7.528 4.772 1.00 64.23 C ATOM 0 H THR A 19 -9.408 9.223 4.142 1.00 23.22 H new ATOM 0 HA THR A 19 -10.343 6.823 2.737 1.00 33.11 H new ATOM 0 HB THR A 19 -12.520 8.127 2.773 1.00 43.12 H new ATOM 0 HG1 THR A 19 -12.514 10.005 4.219 1.00 13.45 H new ATOM 0 HG21 THR A 19 -12.944 7.852 5.205 1.00 64.23 H new ATOM 0 HG22 THR A 19 -12.051 6.466 4.534 1.00 64.23 H new ATOM 0 HG23 THR A 19 -11.193 7.698 5.489 1.00 64.23 H new ATOM 270 N THR A 20 -9.374 9.492 1.211 1.00 0.25 N ATOM 271 CA THR A 20 -9.175 10.188 -0.069 1.00 31.14 C ATOM 272 C THR A 20 -8.230 9.398 -1.000 1.00 43.12 C ATOM 273 O THR A 20 -7.004 9.457 -0.862 1.00 21.00 O ATOM 274 CB THR A 20 -8.636 11.648 0.153 1.00 4.43 C ATOM 275 OG1 THR A 20 -7.477 11.640 1.001 1.00 21.23 O ATOM 276 CG2 THR A 20 -9.693 12.555 0.791 1.00 71.11 C ATOM 0 H THR A 20 -8.783 9.848 1.962 1.00 0.25 H new ATOM 0 HA THR A 20 -10.149 10.255 -0.554 1.00 31.14 H new ATOM 0 HB THR A 20 -8.379 12.037 -0.832 1.00 4.43 H new ATOM 0 HG1 THR A 20 -7.156 12.558 1.125 1.00 21.23 H new ATOM 0 HG21 THR A 20 -9.280 13.555 0.927 1.00 71.11 H new ATOM 0 HG22 THR A 20 -10.567 12.609 0.141 1.00 71.11 H new ATOM 0 HG23 THR A 20 -9.985 12.148 1.759 1.00 71.11 H new ATOM 284 N THR A 21 -8.844 8.606 -1.898 1.00 61.44 N ATOM 285 CA THR A 21 -8.170 7.918 -3.010 1.00 44.32 C ATOM 286 C THR A 21 -9.236 7.306 -3.934 1.00 50.33 C ATOM 287 O THR A 21 -10.274 6.823 -3.453 1.00 32.30 O ATOM 288 CB THR A 21 -7.174 6.804 -2.521 1.00 13.01 C ATOM 289 OG1 THR A 21 -6.497 6.189 -3.634 1.00 63.22 O ATOM 290 CG2 THR A 21 -7.872 5.725 -1.681 1.00 25.11 C ATOM 0 H THR A 21 -9.847 8.423 -1.868 1.00 61.44 H new ATOM 0 HA THR A 21 -7.573 8.655 -3.547 1.00 44.32 H new ATOM 0 HB THR A 21 -6.442 7.303 -1.886 1.00 13.01 H new ATOM 0 HG1 THR A 21 -6.703 5.231 -3.654 1.00 63.22 H new ATOM 0 HG21 THR A 21 -7.142 4.979 -1.367 1.00 25.11 H new ATOM 0 HG22 THR A 21 -8.323 6.184 -0.801 1.00 25.11 H new ATOM 0 HG23 THR A 21 -8.648 5.245 -2.277 1.00 25.11 H new ATOM 298 N THR A 22 -8.999 7.346 -5.250 1.00 42.15 N ATOM 299 CA THR A 22 -9.884 6.702 -6.233 1.00 53.14 C ATOM 300 C THR A 22 -9.590 5.195 -6.287 1.00 33.21 C ATOM 301 O THR A 22 -10.498 4.364 -6.151 1.00 42.42 O ATOM 302 CB THR A 22 -9.703 7.346 -7.646 1.00 13.44 C ATOM 303 OG1 THR A 22 -8.300 7.440 -7.954 1.00 50.54 O ATOM 304 CG2 THR A 22 -10.344 8.743 -7.728 1.00 55.04 C ATOM 0 H THR A 22 -8.196 7.821 -5.663 1.00 42.15 H new ATOM 0 HA THR A 22 -10.919 6.851 -5.925 1.00 53.14 H new ATOM 0 HB THR A 22 -10.207 6.707 -8.371 1.00 13.44 H new ATOM 0 HG1 THR A 22 -8.186 7.842 -8.840 1.00 50.54 H new ATOM 0 HG21 THR A 22 -10.195 9.154 -8.727 1.00 55.04 H new ATOM 0 HG22 THR A 22 -11.412 8.666 -7.523 1.00 55.04 H new ATOM 0 HG23 THR A 22 -9.880 9.400 -6.992 1.00 55.04 H new ATOM 312 N LEU A 23 -8.305 4.860 -6.461 1.00 30.11 N ATOM 313 CA LEU A 23 -7.848 3.471 -6.536 1.00 22.02 C ATOM 314 C LEU A 23 -7.556 2.943 -5.124 1.00 52.21 C ATOM 315 O LEU A 23 -6.520 3.267 -4.524 1.00 42.35 O ATOM 316 CB LEU A 23 -6.599 3.356 -7.460 1.00 55.43 C ATOM 317 CG LEU A 23 -6.085 1.905 -7.749 1.00 23.35 C ATOM 318 CD1 LEU A 23 -7.178 1.038 -8.406 1.00 52.31 C ATOM 319 CD2 LEU A 23 -4.800 1.936 -8.610 1.00 44.42 C ATOM 0 H LEU A 23 -7.555 5.545 -6.553 1.00 30.11 H new ATOM 0 HA LEU A 23 -8.635 2.856 -6.973 1.00 22.02 H new ATOM 0 HB2 LEU A 23 -6.832 3.833 -8.412 1.00 55.43 H new ATOM 0 HB3 LEU A 23 -5.786 3.924 -7.009 1.00 55.43 H new ATOM 0 HG LEU A 23 -5.838 1.444 -6.793 1.00 23.35 H new ATOM 0 HD11 LEU A 23 -6.786 0.038 -8.592 1.00 52.31 H new ATOM 0 HD12 LEU A 23 -8.039 0.972 -7.741 1.00 52.31 H new ATOM 0 HD13 LEU A 23 -7.482 1.490 -9.350 1.00 52.31 H new ATOM 0 HD21 LEU A 23 -4.463 0.917 -8.797 1.00 44.42 H new ATOM 0 HD22 LEU A 23 -5.010 2.429 -9.559 1.00 44.42 H new ATOM 0 HD23 LEU A 23 -4.021 2.485 -8.081 1.00 44.42 H new ATOM 331 N TRP A 24 -8.525 2.189 -4.575 1.00 4.11 N ATOM 332 CA TRP A 24 -8.323 1.380 -3.368 1.00 31.35 C ATOM 333 C TRP A 24 -7.481 0.164 -3.748 1.00 63.14 C ATOM 334 O TRP A 24 -7.999 -0.830 -4.271 1.00 25.10 O ATOM 335 CB TRP A 24 -9.674 0.956 -2.725 1.00 12.45 C ATOM 336 CG TRP A 24 -10.380 2.101 -2.043 1.00 73.14 C ATOM 337 CD1 TRP A 24 -11.528 2.727 -2.433 1.00 40.51 C ATOM 338 CD2 TRP A 24 -9.943 2.768 -0.849 1.00 60.54 C ATOM 339 NE1 TRP A 24 -11.836 3.739 -1.556 1.00 32.45 N ATOM 340 CE2 TRP A 24 -10.873 3.788 -0.575 1.00 62.41 C ATOM 341 CE3 TRP A 24 -8.839 2.601 0.008 1.00 32.10 C ATOM 342 CZ2 TRP A 24 -10.736 4.633 0.528 1.00 35.54 C ATOM 343 CZ3 TRP A 24 -8.714 3.438 1.093 1.00 51.42 C ATOM 344 CH2 TRP A 24 -9.653 4.445 1.342 1.00 21.10 C ATOM 0 H TRP A 24 -9.468 2.126 -4.958 1.00 4.11 H new ATOM 0 HA TRP A 24 -7.802 1.972 -2.615 1.00 31.35 H new ATOM 0 HB2 TRP A 24 -10.324 0.541 -3.496 1.00 12.45 H new ATOM 0 HB3 TRP A 24 -9.493 0.163 -2.000 1.00 12.45 H new ATOM 0 HD1 TRP A 24 -12.110 2.465 -3.304 1.00 40.51 H new ATOM 0 HE1 TRP A 24 -12.647 4.354 -1.622 1.00 32.45 H new ATOM 0 HE3 TRP A 24 -8.105 1.832 -0.182 1.00 32.10 H new ATOM 0 HZ2 TRP A 24 -11.460 5.408 0.731 1.00 35.54 H new ATOM 0 HZ3 TRP A 24 -7.877 3.316 1.764 1.00 51.42 H new ATOM 0 HH2 TRP A 24 -9.519 5.090 2.198 1.00 21.10 H new ATOM 355 N ARG A 25 -6.172 0.285 -3.536 1.00 53.50 N ATOM 356 CA ARG A 25 -5.202 -0.761 -3.875 1.00 73.43 C ATOM 357 C ARG A 25 -5.214 -1.859 -2.806 1.00 33.21 C ATOM 358 O ARG A 25 -5.865 -1.724 -1.766 1.00 22.45 O ATOM 359 CB ARG A 25 -3.784 -0.153 -4.000 1.00 22.13 C ATOM 360 CG ARG A 25 -3.703 1.054 -4.953 1.00 50.35 C ATOM 361 CD ARG A 25 -2.268 1.506 -5.218 1.00 51.33 C ATOM 362 NE ARG A 25 -1.483 0.487 -5.940 1.00 51.13 N ATOM 363 CZ ARG A 25 -0.750 0.720 -7.036 1.00 24.51 C ATOM 364 NH1 ARG A 25 -0.679 1.945 -7.564 1.00 24.22 N ATOM 365 NH2 ARG A 25 -0.106 -0.282 -7.609 1.00 52.43 N ATOM 0 H ARG A 25 -5.749 1.116 -3.122 1.00 53.50 H new ATOM 0 HA ARG A 25 -5.481 -1.201 -4.833 1.00 73.43 H new ATOM 0 HB2 ARG A 25 -3.443 0.154 -3.011 1.00 22.13 H new ATOM 0 HB3 ARG A 25 -3.098 -0.925 -4.349 1.00 22.13 H new ATOM 0 HG2 ARG A 25 -4.178 0.796 -5.899 1.00 50.35 H new ATOM 0 HG3 ARG A 25 -4.268 1.884 -4.529 1.00 50.35 H new ATOM 0 HD2 ARG A 25 -2.282 2.429 -5.798 1.00 51.33 H new ATOM 0 HD3 ARG A 25 -1.780 1.733 -4.270 1.00 51.33 H new ATOM 0 HE ARG A 25 -1.500 -0.466 -5.577 1.00 51.13 H new ATOM 0 HH11 ARG A 25 -1.187 2.717 -7.132 1.00 24.22 H new ATOM 0 HH12 ARG A 25 -0.117 2.109 -8.399 1.00 24.22 H new ATOM 0 HH21 ARG A 25 -0.170 -1.221 -7.216 1.00 52.43 H new ATOM 0 HH22 ARG A 25 0.455 -0.116 -8.444 1.00 52.43 H new ATOM 379 N ARG A 26 -4.508 -2.959 -3.078 1.00 72.04 N ATOM 380 CA ARG A 26 -4.253 -4.006 -2.086 1.00 33.43 C ATOM 381 C ARG A 26 -2.775 -3.975 -1.729 1.00 0.20 C ATOM 382 O ARG A 26 -1.914 -3.900 -2.621 1.00 25.52 O ATOM 383 CB ARG A 26 -4.661 -5.406 -2.632 1.00 2.40 C ATOM 384 CG ARG A 26 -6.158 -5.541 -2.990 1.00 63.21 C ATOM 385 CD ARG A 26 -7.092 -5.174 -1.822 1.00 20.21 C ATOM 386 NE ARG A 26 -8.503 -5.330 -2.186 1.00 3.50 N ATOM 387 CZ ARG A 26 -9.286 -4.364 -2.669 1.00 41.42 C ATOM 388 NH1 ARG A 26 -8.823 -3.121 -2.856 1.00 43.04 N ATOM 389 NH2 ARG A 26 -10.533 -4.653 -2.961 1.00 1.13 N ATOM 0 H ARG A 26 -4.097 -3.149 -3.992 1.00 72.04 H new ATOM 0 HA ARG A 26 -4.854 -3.822 -1.196 1.00 33.43 H new ATOM 0 HB2 ARG A 26 -4.067 -5.623 -3.520 1.00 2.40 H new ATOM 0 HB3 ARG A 26 -4.409 -6.161 -1.887 1.00 2.40 H new ATOM 0 HG2 ARG A 26 -6.381 -4.899 -3.842 1.00 63.21 H new ATOM 0 HG3 ARG A 26 -6.360 -6.566 -3.301 1.00 63.21 H new ATOM 0 HD2 ARG A 26 -6.866 -5.806 -0.963 1.00 20.21 H new ATOM 0 HD3 ARG A 26 -6.907 -4.144 -1.518 1.00 20.21 H new ATOM 0 HE ARG A 26 -8.920 -6.252 -2.060 1.00 3.50 H new ATOM 0 HH11 ARG A 26 -7.854 -2.898 -2.628 1.00 43.04 H new ATOM 0 HH12 ARG A 26 -9.439 -2.398 -3.227 1.00 43.04 H new ATOM 0 HH21 ARG A 26 -10.884 -5.600 -2.817 1.00 1.13 H new ATOM 0 HH22 ARG A 26 -11.151 -3.931 -3.332 1.00 1.13 H new ATOM 403 N ASN A 27 -2.487 -3.996 -0.423 1.00 5.31 N ATOM 404 CA ASN A 27 -1.119 -4.161 0.079 1.00 53.20 C ATOM 405 C ASN A 27 -0.689 -5.635 -0.082 1.00 74.45 C ATOM 406 O ASN A 27 -1.479 -6.476 -0.555 1.00 60.25 O ATOM 407 CB ASN A 27 -1.014 -3.665 1.560 1.00 21.43 C ATOM 408 CG ASN A 27 -1.942 -4.356 2.562 1.00 73.24 C ATOM 409 OD1 ASN A 27 -2.370 -5.476 2.367 1.00 2.34 O ATOM 410 ND2 ASN A 27 -2.227 -3.691 3.669 1.00 65.01 N ATOM 0 H ASN A 27 -3.189 -3.900 0.310 1.00 5.31 H new ATOM 0 HA ASN A 27 -0.433 -3.547 -0.505 1.00 53.20 H new ATOM 0 HB2 ASN A 27 0.015 -3.797 1.895 1.00 21.43 H new ATOM 0 HB3 ASN A 27 -1.221 -2.595 1.580 1.00 21.43 H new ATOM 0 HD21 ASN A 27 -2.818 -4.118 4.382 1.00 65.01 H new ATOM 0 HD22 ASN A 27 -1.855 -2.752 3.810 1.00 65.01 H new ATOM 417 N ALA A 28 0.552 -5.950 0.337 1.00 3.12 N ATOM 418 CA ALA A 28 1.151 -7.299 0.183 1.00 73.34 C ATOM 419 C ALA A 28 0.360 -8.401 0.927 1.00 64.15 C ATOM 420 O ALA A 28 0.578 -9.592 0.683 1.00 11.30 O ATOM 421 CB ALA A 28 2.610 -7.281 0.665 1.00 64.02 C ATOM 0 H ALA A 28 1.171 -5.279 0.792 1.00 3.12 H new ATOM 0 HA ALA A 28 1.110 -7.545 -0.878 1.00 73.34 H new ATOM 0 HB1 ALA A 28 3.044 -8.274 0.549 1.00 64.02 H new ATOM 0 HB2 ALA A 28 3.180 -6.565 0.073 1.00 64.02 H new ATOM 0 HB3 ALA A 28 2.643 -6.991 1.715 1.00 64.02 H new ATOM 427 N GLU A 29 -0.526 -7.991 1.852 1.00 2.22 N ATOM 428 CA GLU A 29 -1.429 -8.900 2.576 1.00 11.11 C ATOM 429 C GLU A 29 -2.704 -9.162 1.733 1.00 65.54 C ATOM 430 O GLU A 29 -3.045 -10.309 1.433 1.00 42.12 O ATOM 431 CB GLU A 29 -1.810 -8.271 3.950 1.00 43.32 C ATOM 432 CG GLU A 29 -0.596 -7.858 4.813 1.00 72.13 C ATOM 433 CD GLU A 29 -0.978 -7.027 6.046 1.00 12.25 C ATOM 434 OE1 GLU A 29 -1.515 -5.907 5.868 1.00 1.43 O ATOM 435 OE2 GLU A 29 -0.727 -7.469 7.185 1.00 23.10 O ATOM 0 H GLU A 29 -0.635 -7.013 2.119 1.00 2.22 H new ATOM 0 HA GLU A 29 -0.924 -9.850 2.748 1.00 11.11 H new ATOM 0 HB2 GLU A 29 -2.433 -7.394 3.776 1.00 43.32 H new ATOM 0 HB3 GLU A 29 -2.414 -8.985 4.510 1.00 43.32 H new ATOM 0 HG2 GLU A 29 -0.069 -8.755 5.138 1.00 72.13 H new ATOM 0 HG3 GLU A 29 0.099 -7.285 4.199 1.00 72.13 H new ATOM 442 N GLY A 30 -3.371 -8.060 1.335 1.00 54.14 N ATOM 443 CA GLY A 30 -4.670 -8.093 0.639 1.00 33.21 C ATOM 444 C GLY A 30 -5.676 -7.099 1.230 1.00 50.33 C ATOM 445 O GLY A 30 -6.864 -7.141 0.893 1.00 4.10 O ATOM 0 H GLY A 30 -3.019 -7.115 1.490 1.00 54.14 H new ATOM 0 HA2 GLY A 30 -4.519 -7.868 -0.417 1.00 33.21 H new ATOM 0 HA3 GLY A 30 -5.083 -9.100 0.695 1.00 33.21 H new ATOM 449 N GLU A 31 -5.190 -6.207 2.113 1.00 10.34 N ATOM 450 CA GLU A 31 -6.011 -5.166 2.772 1.00 2.04 C ATOM 451 C GLU A 31 -6.144 -3.900 1.875 1.00 42.44 C ATOM 452 O GLU A 31 -5.198 -3.567 1.132 1.00 60.20 O ATOM 453 CB GLU A 31 -5.392 -4.804 4.157 1.00 73.34 C ATOM 454 CG GLU A 31 -5.330 -5.983 5.157 1.00 54.12 C ATOM 455 CD GLU A 31 -6.716 -6.550 5.533 1.00 63.21 C ATOM 456 OE1 GLU A 31 -7.406 -5.950 6.386 1.00 1.22 O ATOM 457 OE2 GLU A 31 -7.133 -7.592 4.971 1.00 53.45 O ATOM 0 H GLU A 31 -4.210 -6.186 2.393 1.00 10.34 H new ATOM 0 HA GLU A 31 -7.015 -5.562 2.926 1.00 2.04 H new ATOM 0 HB2 GLU A 31 -4.383 -4.422 4.002 1.00 73.34 H new ATOM 0 HB3 GLU A 31 -5.974 -3.997 4.602 1.00 73.34 H new ATOM 0 HG2 GLU A 31 -4.725 -6.781 4.727 1.00 54.12 H new ATOM 0 HG3 GLU A 31 -4.824 -5.653 6.064 1.00 54.12 H new ATOM 464 N PRO A 32 -7.320 -3.174 1.922 1.00 22.34 N ATOM 465 CA PRO A 32 -7.545 -1.972 1.091 1.00 74.43 C ATOM 466 C PRO A 32 -6.751 -0.745 1.616 1.00 44.13 C ATOM 467 O PRO A 32 -7.091 -0.143 2.640 1.00 64.12 O ATOM 468 CB PRO A 32 -9.083 -1.765 1.170 1.00 74.31 C ATOM 469 CG PRO A 32 -9.469 -2.309 2.515 1.00 32.50 C ATOM 470 CD PRO A 32 -8.517 -3.470 2.779 1.00 54.30 C ATOM 0 HA PRO A 32 -7.193 -2.091 0.066 1.00 74.43 H new ATOM 0 HB2 PRO A 32 -9.347 -0.711 1.078 1.00 74.31 H new ATOM 0 HB3 PRO A 32 -9.596 -2.293 0.366 1.00 74.31 H new ATOM 0 HG2 PRO A 32 -9.378 -1.545 3.287 1.00 32.50 H new ATOM 0 HG3 PRO A 32 -10.506 -2.644 2.519 1.00 32.50 H new ATOM 0 HD2 PRO A 32 -8.246 -3.530 3.833 1.00 54.30 H new ATOM 0 HD3 PRO A 32 -8.971 -4.424 2.512 1.00 54.30 H new ATOM 478 N VAL A 33 -5.649 -0.421 0.925 1.00 75.30 N ATOM 479 CA VAL A 33 -4.827 0.768 1.212 1.00 41.32 C ATOM 480 C VAL A 33 -5.027 1.807 0.103 1.00 5.55 C ATOM 481 O VAL A 33 -5.451 1.468 -1.017 1.00 73.51 O ATOM 482 CB VAL A 33 -3.300 0.413 1.349 1.00 1.32 C ATOM 483 CG1 VAL A 33 -3.061 -0.476 2.592 1.00 34.00 C ATOM 484 CG2 VAL A 33 -2.766 -0.250 0.052 1.00 12.10 C ATOM 0 H VAL A 33 -5.299 -0.979 0.146 1.00 75.30 H new ATOM 0 HA VAL A 33 -5.152 1.176 2.169 1.00 41.32 H new ATOM 0 HB VAL A 33 -2.739 1.337 1.491 1.00 1.32 H new ATOM 0 HG11 VAL A 33 -2.000 -0.712 2.672 1.00 34.00 H new ATOM 0 HG12 VAL A 33 -3.383 0.056 3.487 1.00 34.00 H new ATOM 0 HG13 VAL A 33 -3.632 -1.399 2.494 1.00 34.00 H new ATOM 0 HG21 VAL A 33 -1.709 -0.486 0.173 1.00 12.10 H new ATOM 0 HG22 VAL A 33 -3.322 -1.167 -0.143 1.00 12.10 H new ATOM 0 HG23 VAL A 33 -2.892 0.436 -0.786 1.00 12.10 H new ATOM 494 N CYS A 34 -4.724 3.070 0.424 1.00 24.22 N ATOM 495 CA CYS A 34 -4.778 4.179 -0.541 1.00 73.24 C ATOM 496 C CYS A 34 -3.655 4.047 -1.580 1.00 23.30 C ATOM 497 O CYS A 34 -2.680 3.310 -1.373 1.00 74.21 O ATOM 498 CB CYS A 34 -4.661 5.518 0.207 1.00 70.21 C ATOM 499 SG CYS A 34 -3.140 5.665 1.202 1.00 51.44 S ATOM 0 H CYS A 34 -4.434 3.354 1.360 1.00 24.22 H new ATOM 0 HA CYS A 34 -5.732 4.144 -1.067 1.00 73.24 H new ATOM 0 HB2 CYS A 34 -4.693 6.333 -0.516 1.00 70.21 H new ATOM 0 HB3 CYS A 34 -5.526 5.637 0.860 1.00 70.21 H new ATOM 0 HG CYS A 34 -3.439 6.100 2.390 1.00 51.44 H new ATOM 504 N ASN A 35 -3.803 4.793 -2.702 1.00 44.24 N ATOM 505 CA ASN A 35 -2.817 4.800 -3.804 1.00 44.11 C ATOM 506 C ASN A 35 -1.470 5.389 -3.323 1.00 62.51 C ATOM 507 O ASN A 35 -0.415 4.918 -3.737 1.00 53.13 O ATOM 508 CB ASN A 35 -3.364 5.556 -5.057 1.00 55.11 C ATOM 509 CG ASN A 35 -2.462 5.410 -6.299 1.00 74.21 C ATOM 510 OD1 ASN A 35 -2.550 4.433 -7.054 1.00 63.41 O ATOM 511 ND2 ASN A 35 -1.598 6.386 -6.522 1.00 23.01 N ATOM 0 H ASN A 35 -4.605 5.402 -2.865 1.00 44.24 H new ATOM 0 HA ASN A 35 -2.642 3.768 -4.109 1.00 44.11 H new ATOM 0 HB2 ASN A 35 -4.360 5.180 -5.293 1.00 55.11 H new ATOM 0 HB3 ASN A 35 -3.471 6.614 -4.817 1.00 55.11 H new ATOM 0 HD21 ASN A 35 -0.982 6.346 -7.334 1.00 23.01 H new ATOM 0 HD22 ASN A 35 -1.548 7.179 -5.882 1.00 23.01 H new ATOM 518 N ALA A 36 -1.536 6.355 -2.382 1.00 5.33 N ATOM 519 CA ALA A 36 -0.348 6.988 -1.766 1.00 20.33 C ATOM 520 C ALA A 36 0.522 5.967 -0.985 1.00 52.51 C ATOM 521 O ALA A 36 1.756 6.069 -0.978 1.00 45.55 O ATOM 522 CB ALA A 36 -0.797 8.116 -0.826 1.00 3.44 C ATOM 0 H ALA A 36 -2.419 6.720 -2.026 1.00 5.33 H new ATOM 0 HA ALA A 36 0.267 7.392 -2.570 1.00 20.33 H new ATOM 0 HB1 ALA A 36 0.078 8.582 -0.373 1.00 3.44 H new ATOM 0 HB2 ALA A 36 -1.353 8.863 -1.393 1.00 3.44 H new ATOM 0 HB3 ALA A 36 -1.436 7.705 -0.044 1.00 3.44 H new ATOM 528 N CYS A 37 -0.146 4.985 -0.327 1.00 22.33 N ATOM 529 CA CYS A 37 0.535 3.906 0.434 1.00 34.05 C ATOM 530 C CYS A 37 0.967 2.762 -0.516 1.00 52.44 C ATOM 531 O CYS A 37 2.031 2.159 -0.322 1.00 12.24 O ATOM 532 CB CYS A 37 -0.384 3.352 1.570 1.00 2.32 C ATOM 533 SG CYS A 37 -0.866 4.589 2.828 1.00 42.02 S ATOM 0 H CYS A 37 -1.164 4.919 -0.309 1.00 22.33 H new ATOM 0 HA CYS A 37 1.425 4.332 0.897 1.00 34.05 H new ATOM 0 HB2 CYS A 37 -1.287 2.939 1.120 1.00 2.32 H new ATOM 0 HB3 CYS A 37 0.130 2.529 2.067 1.00 2.32 H new ATOM 0 HG CYS A 37 -1.728 5.416 2.315 1.00 42.02 H new ATOM 538 N GLY A 38 0.126 2.500 -1.544 1.00 52.12 N ATOM 539 CA GLY A 38 0.319 1.381 -2.488 1.00 62.33 C ATOM 540 C GLY A 38 1.523 1.570 -3.401 1.00 71.40 C ATOM 541 O GLY A 38 2.221 0.600 -3.725 1.00 22.32 O ATOM 0 H GLY A 38 -0.704 3.060 -1.740 1.00 52.12 H new ATOM 0 HA2 GLY A 38 0.439 0.455 -1.925 1.00 62.33 H new ATOM 0 HA3 GLY A 38 -0.578 1.269 -3.098 1.00 62.33 H new ATOM 545 N LEU A 39 1.756 2.837 -3.817 1.00 55.32 N ATOM 546 CA LEU A 39 2.943 3.223 -4.608 1.00 75.54 C ATOM 547 C LEU A 39 4.231 2.973 -3.804 1.00 54.30 C ATOM 548 O LEU A 39 5.182 2.399 -4.323 1.00 74.41 O ATOM 549 CB LEU A 39 2.875 4.720 -5.051 1.00 3.13 C ATOM 550 CG LEU A 39 1.745 5.089 -6.060 1.00 44.02 C ATOM 551 CD1 LEU A 39 1.782 6.591 -6.416 1.00 53.44 C ATOM 552 CD2 LEU A 39 1.833 4.213 -7.321 1.00 73.42 C ATOM 0 H LEU A 39 1.129 3.615 -3.614 1.00 55.32 H new ATOM 0 HA LEU A 39 2.954 2.604 -5.505 1.00 75.54 H new ATOM 0 HB2 LEU A 39 2.753 5.336 -4.160 1.00 3.13 H new ATOM 0 HB3 LEU A 39 3.833 4.989 -5.496 1.00 3.13 H new ATOM 0 HG LEU A 39 0.786 4.891 -5.580 1.00 44.02 H new ATOM 0 HD11 LEU A 39 0.982 6.818 -7.121 1.00 53.44 H new ATOM 0 HD12 LEU A 39 1.646 7.183 -5.511 1.00 53.44 H new ATOM 0 HD13 LEU A 39 2.744 6.834 -6.868 1.00 53.44 H new ATOM 0 HD21 LEU A 39 1.035 4.488 -8.011 1.00 73.42 H new ATOM 0 HD22 LEU A 39 2.799 4.366 -7.803 1.00 73.42 H new ATOM 0 HD23 LEU A 39 1.728 3.164 -7.044 1.00 73.42 H new ATOM 564 N TYR A 40 4.199 3.377 -2.519 1.00 74.43 N ATOM 565 CA TYR A 40 5.352 3.281 -1.605 1.00 10.44 C ATOM 566 C TYR A 40 5.743 1.803 -1.373 1.00 74.44 C ATOM 567 O TYR A 40 6.930 1.478 -1.272 1.00 2.33 O ATOM 568 CB TYR A 40 5.026 3.985 -0.253 1.00 11.00 C ATOM 569 CG TYR A 40 6.265 4.314 0.600 1.00 44.43 C ATOM 570 CD1 TYR A 40 6.850 3.369 1.450 1.00 11.50 C ATOM 571 CD2 TYR A 40 6.847 5.583 0.547 1.00 22.04 C ATOM 572 CE1 TYR A 40 7.965 3.683 2.206 1.00 43.52 C ATOM 573 CE2 TYR A 40 7.955 5.898 1.301 1.00 41.13 C ATOM 574 CZ TYR A 40 8.510 4.947 2.128 1.00 63.42 C ATOM 575 OH TYR A 40 9.621 5.268 2.881 1.00 25.40 O ATOM 0 H TYR A 40 3.369 3.781 -2.085 1.00 74.43 H new ATOM 0 HA TYR A 40 6.202 3.787 -2.063 1.00 10.44 H new ATOM 0 HB2 TYR A 40 4.484 4.908 -0.458 1.00 11.00 H new ATOM 0 HB3 TYR A 40 4.359 3.346 0.326 1.00 11.00 H new ATOM 0 HD1 TYR A 40 6.424 2.379 1.517 1.00 11.50 H new ATOM 0 HD2 TYR A 40 6.418 6.334 -0.100 1.00 22.04 H new ATOM 0 HE1 TYR A 40 8.407 2.941 2.855 1.00 43.52 H new ATOM 0 HE2 TYR A 40 8.387 6.886 1.244 1.00 41.13 H new ATOM 0 HH TYR A 40 9.877 6.198 2.707 1.00 25.40 H new ATOM 585 N MET A 41 4.720 0.927 -1.296 1.00 11.11 N ATOM 586 CA MET A 41 4.911 -0.525 -1.110 1.00 43.03 C ATOM 587 C MET A 41 5.427 -1.195 -2.401 1.00 23.24 C ATOM 588 O MET A 41 6.131 -2.202 -2.342 1.00 74.43 O ATOM 589 CB MET A 41 3.586 -1.177 -0.630 1.00 22.14 C ATOM 590 CG MET A 41 3.666 -2.699 -0.416 1.00 64.41 C ATOM 591 SD MET A 41 2.286 -3.348 0.540 1.00 60.20 S ATOM 592 CE MET A 41 2.625 -2.648 2.155 1.00 51.12 C ATOM 0 H MET A 41 3.741 1.206 -1.361 1.00 11.11 H new ATOM 0 HA MET A 41 5.671 -0.677 -0.344 1.00 43.03 H new ATOM 0 HB2 MET A 41 3.282 -0.707 0.305 1.00 22.14 H new ATOM 0 HB3 MET A 41 2.806 -0.966 -1.361 1.00 22.14 H new ATOM 0 HG2 MET A 41 3.695 -3.196 -1.386 1.00 64.41 H new ATOM 0 HG3 MET A 41 4.599 -2.940 0.093 1.00 64.41 H new ATOM 0 HE1 MET A 41 2.138 -3.250 2.922 1.00 51.12 H new ATOM 0 HE2 MET A 41 3.701 -2.640 2.329 1.00 51.12 H new ATOM 0 HE3 MET A 41 2.243 -1.628 2.197 1.00 51.12 H new ATOM 602 N LYS A 42 5.071 -0.631 -3.564 1.00 44.21 N ATOM 603 CA LYS A 42 5.587 -1.108 -4.869 1.00 52.55 C ATOM 604 C LYS A 42 7.077 -0.702 -5.033 1.00 1.43 C ATOM 605 O LYS A 42 7.870 -1.433 -5.634 1.00 12.10 O ATOM 606 CB LYS A 42 4.706 -0.550 -6.034 1.00 31.14 C ATOM 607 CG LYS A 42 5.055 -1.031 -7.477 1.00 24.40 C ATOM 608 CD LYS A 42 4.867 -2.568 -7.729 1.00 4.22 C ATOM 609 CE LYS A 42 6.140 -3.398 -7.456 1.00 23.05 C ATOM 610 NZ LYS A 42 5.929 -4.862 -7.650 1.00 21.10 N ATOM 0 H LYS A 42 4.427 0.157 -3.635 1.00 44.21 H new ATOM 0 HA LYS A 42 5.532 -2.196 -4.903 1.00 52.55 H new ATOM 0 HB2 LYS A 42 3.668 -0.814 -5.830 1.00 31.14 H new ATOM 0 HB3 LYS A 42 4.768 0.538 -6.015 1.00 31.14 H new ATOM 0 HG2 LYS A 42 4.434 -0.484 -8.186 1.00 24.40 H new ATOM 0 HG3 LYS A 42 6.091 -0.767 -7.691 1.00 24.40 H new ATOM 0 HD2 LYS A 42 4.060 -2.936 -7.095 1.00 4.22 H new ATOM 0 HD3 LYS A 42 4.556 -2.723 -8.762 1.00 4.22 H new ATOM 0 HE2 LYS A 42 6.937 -3.060 -8.118 1.00 23.05 H new ATOM 0 HE3 LYS A 42 6.475 -3.216 -6.435 1.00 23.05 H new ATOM 0 HZ1 LYS A 42 6.815 -5.370 -7.453 1.00 21.10 H new ATOM 0 HZ2 LYS A 42 5.188 -5.195 -7.001 1.00 21.10 H new ATOM 0 HZ3 LYS A 42 5.637 -5.044 -8.631 1.00 21.10 H new ATOM 624 N LEU A 43 7.444 0.450 -4.456 1.00 33.42 N ATOM 625 CA LEU A 43 8.809 0.987 -4.531 1.00 4.41 C ATOM 626 C LEU A 43 9.768 0.235 -3.581 1.00 32.15 C ATOM 627 O LEU A 43 10.803 -0.283 -4.014 1.00 53.14 O ATOM 628 CB LEU A 43 8.791 2.504 -4.186 1.00 32.24 C ATOM 629 CG LEU A 43 8.047 3.434 -5.195 1.00 35.30 C ATOM 630 CD1 LEU A 43 7.964 4.884 -4.665 1.00 55.31 C ATOM 631 CD2 LEU A 43 8.697 3.370 -6.595 1.00 75.03 C ATOM 0 H LEU A 43 6.802 1.037 -3.923 1.00 33.42 H new ATOM 0 HA LEU A 43 9.176 0.846 -5.548 1.00 4.41 H new ATOM 0 HB2 LEU A 43 8.332 2.626 -3.205 1.00 32.24 H new ATOM 0 HB3 LEU A 43 9.822 2.848 -4.100 1.00 32.24 H new ATOM 0 HG LEU A 43 7.025 3.070 -5.296 1.00 35.30 H new ATOM 0 HD11 LEU A 43 7.440 5.507 -5.390 1.00 55.31 H new ATOM 0 HD12 LEU A 43 7.423 4.895 -3.719 1.00 55.31 H new ATOM 0 HD13 LEU A 43 8.970 5.274 -4.512 1.00 55.31 H new ATOM 0 HD21 LEU A 43 8.158 4.028 -7.277 1.00 75.03 H new ATOM 0 HD22 LEU A 43 9.737 3.690 -6.528 1.00 75.03 H new ATOM 0 HD23 LEU A 43 8.656 2.347 -6.969 1.00 75.03 H new ATOM 643 N HIS A 44 9.406 0.172 -2.281 1.00 15.34 N ATOM 644 CA HIS A 44 10.338 -0.257 -1.202 1.00 61.05 C ATOM 645 C HIS A 44 9.901 -1.568 -0.523 1.00 74.12 C ATOM 646 O HIS A 44 10.607 -2.064 0.364 1.00 20.23 O ATOM 647 CB HIS A 44 10.489 0.887 -0.162 1.00 22.10 C ATOM 648 CG HIS A 44 10.959 2.193 -0.758 1.00 3.51 C ATOM 649 ND1 HIS A 44 12.139 2.307 -1.456 1.00 20.55 N ATOM 650 CD2 HIS A 44 10.374 3.418 -0.819 1.00 41.53 C ATOM 651 CE1 HIS A 44 12.265 3.535 -1.913 1.00 31.41 C ATOM 652 NE2 HIS A 44 11.209 4.231 -1.540 1.00 4.35 N ATOM 0 H HIS A 44 8.473 0.413 -1.947 1.00 15.34 H new ATOM 0 HA HIS A 44 11.305 -0.463 -1.661 1.00 61.05 H new ATOM 0 HB2 HIS A 44 9.530 1.047 0.330 1.00 22.10 H new ATOM 0 HB3 HIS A 44 11.194 0.575 0.608 1.00 22.10 H new ATOM 0 HD2 HIS A 44 9.428 3.699 -0.381 1.00 41.53 H new ATOM 0 HE1 HIS A 44 13.094 3.909 -2.495 1.00 31.41 H new ATOM 0 HE2 HIS A 44 11.041 5.214 -1.753 1.00 4.35 H new ATOM 661 N GLY A 45 8.746 -2.124 -0.941 1.00 1.32 N ATOM 662 CA GLY A 45 8.249 -3.401 -0.408 1.00 1.11 C ATOM 663 C GLY A 45 7.763 -3.328 1.036 1.00 31.44 C ATOM 664 O GLY A 45 7.705 -4.352 1.725 1.00 73.52 O ATOM 0 H GLY A 45 8.142 -1.705 -1.648 1.00 1.32 H new ATOM 0 HA2 GLY A 45 7.431 -3.751 -1.038 1.00 1.11 H new ATOM 0 HA3 GLY A 45 9.044 -4.144 -0.475 1.00 1.11 H new ATOM 668 N VAL A 46 7.409 -2.107 1.490 1.00 53.32 N ATOM 669 CA VAL A 46 6.945 -1.828 2.871 1.00 11.14 C ATOM 670 C VAL A 46 5.856 -0.718 2.863 1.00 72.12 C ATOM 671 O VAL A 46 5.826 0.108 1.938 1.00 33.12 O ATOM 672 CB VAL A 46 8.130 -1.377 3.818 1.00 51.40 C ATOM 673 CG1 VAL A 46 9.093 -2.545 4.126 1.00 52.30 C ATOM 674 CG2 VAL A 46 8.889 -0.177 3.221 1.00 65.55 C ATOM 0 H VAL A 46 7.437 -1.274 0.902 1.00 53.32 H new ATOM 0 HA VAL A 46 6.530 -2.759 3.259 1.00 11.14 H new ATOM 0 HB VAL A 46 7.688 -1.062 4.764 1.00 51.40 H new ATOM 0 HG11 VAL A 46 9.893 -2.195 4.779 1.00 52.30 H new ATOM 0 HG12 VAL A 46 8.546 -3.347 4.621 1.00 52.30 H new ATOM 0 HG13 VAL A 46 9.521 -2.918 3.196 1.00 52.30 H new ATOM 0 HG21 VAL A 46 9.698 0.112 3.892 1.00 65.55 H new ATOM 0 HG22 VAL A 46 9.303 -0.454 2.252 1.00 65.55 H new ATOM 0 HG23 VAL A 46 8.204 0.661 3.096 1.00 65.55 H new ATOM 684 N PRO A 47 4.947 -0.664 3.902 1.00 62.42 N ATOM 685 CA PRO A 47 3.928 0.406 4.005 1.00 31.10 C ATOM 686 C PRO A 47 4.570 1.777 4.326 1.00 15.31 C ATOM 687 O PRO A 47 5.678 1.842 4.881 1.00 30.45 O ATOM 688 CB PRO A 47 2.988 -0.086 5.140 1.00 70.42 C ATOM 689 CG PRO A 47 3.847 -0.989 5.983 1.00 25.31 C ATOM 690 CD PRO A 47 4.844 -1.635 5.034 1.00 25.14 C ATOM 0 HA PRO A 47 3.392 0.571 3.070 1.00 31.10 H new ATOM 0 HB2 PRO A 47 2.600 0.749 5.723 1.00 70.42 H new ATOM 0 HB3 PRO A 47 2.127 -0.620 4.738 1.00 70.42 H new ATOM 0 HG2 PRO A 47 4.360 -0.423 6.760 1.00 25.31 H new ATOM 0 HG3 PRO A 47 3.242 -1.744 6.485 1.00 25.31 H new ATOM 0 HD2 PRO A 47 5.810 -1.791 5.515 1.00 25.14 H new ATOM 0 HD3 PRO A 47 4.496 -2.610 4.693 1.00 25.14 H new ATOM 698 N ARG A 48 3.857 2.843 3.971 1.00 50.34 N ATOM 699 CA ARG A 48 4.340 4.227 4.103 1.00 1.41 C ATOM 700 C ARG A 48 4.352 4.645 5.593 1.00 13.20 C ATOM 701 O ARG A 48 3.322 4.516 6.252 1.00 73.03 O ATOM 702 CB ARG A 48 3.436 5.157 3.243 1.00 3.24 C ATOM 703 CG ARG A 48 4.021 6.553 2.960 1.00 12.11 C ATOM 704 CD ARG A 48 3.149 7.355 1.985 1.00 33.21 C ATOM 705 NE ARG A 48 3.785 8.629 1.608 1.00 40.32 N ATOM 706 CZ ARG A 48 3.610 9.264 0.435 1.00 24.24 C ATOM 707 NH1 ARG A 48 2.824 8.753 -0.512 1.00 11.43 N ATOM 708 NH2 ARG A 48 4.235 10.413 0.212 1.00 75.45 N ATOM 0 H ARG A 48 2.918 2.776 3.579 1.00 50.34 H new ATOM 0 HA ARG A 48 5.364 4.310 3.739 1.00 1.41 H new ATOM 0 HB2 ARG A 48 3.235 4.664 2.292 1.00 3.24 H new ATOM 0 HB3 ARG A 48 2.478 5.277 3.749 1.00 3.24 H new ATOM 0 HG2 ARG A 48 4.117 7.102 3.896 1.00 12.11 H new ATOM 0 HG3 ARG A 48 5.024 6.449 2.547 1.00 12.11 H new ATOM 0 HD2 ARG A 48 2.964 6.762 1.090 1.00 33.21 H new ATOM 0 HD3 ARG A 48 2.180 7.553 2.442 1.00 33.21 H new ATOM 0 HE ARG A 48 4.407 9.064 2.290 1.00 40.32 H new ATOM 0 HH11 ARG A 48 2.344 7.867 -0.353 1.00 11.43 H new ATOM 0 HH12 ARG A 48 2.702 9.248 -1.396 1.00 11.43 H new ATOM 0 HH21 ARG A 48 4.844 10.810 0.928 1.00 75.45 H new ATOM 0 HH22 ARG A 48 4.107 10.900 -0.675 1.00 75.45 H new ATOM 722 N PRO A 49 5.509 5.138 6.151 1.00 60.34 N ATOM 723 CA PRO A 49 5.639 5.426 7.609 1.00 1.10 C ATOM 724 C PRO A 49 4.679 6.543 8.076 1.00 55.15 C ATOM 725 O PRO A 49 4.400 7.483 7.326 1.00 2.40 O ATOM 726 CB PRO A 49 7.129 5.833 7.763 1.00 44.15 C ATOM 727 CG PRO A 49 7.531 6.331 6.406 1.00 73.24 C ATOM 728 CD PRO A 49 6.765 5.475 5.418 1.00 10.21 C ATOM 0 HA PRO A 49 5.368 4.572 8.230 1.00 1.10 H new ATOM 0 HB2 PRO A 49 7.252 6.607 8.521 1.00 44.15 H new ATOM 0 HB3 PRO A 49 7.741 4.985 8.071 1.00 44.15 H new ATOM 0 HG2 PRO A 49 7.284 7.386 6.286 1.00 73.24 H new ATOM 0 HG3 PRO A 49 8.606 6.237 6.256 1.00 73.24 H new ATOM 0 HD2 PRO A 49 6.558 6.015 4.494 1.00 10.21 H new ATOM 0 HD3 PRO A 49 7.323 4.579 5.145 1.00 10.21 H new ATOM 736 N LEU A 50 4.162 6.412 9.308 1.00 52.21 N ATOM 737 CA LEU A 50 3.128 7.312 9.853 1.00 20.33 C ATOM 738 C LEU A 50 3.694 8.172 10.994 1.00 4.21 C ATOM 739 O LEU A 50 4.305 7.645 11.935 1.00 2.20 O ATOM 740 CB LEU A 50 1.914 6.481 10.358 1.00 11.20 C ATOM 741 CG LEU A 50 1.275 5.502 9.326 1.00 53.13 C ATOM 742 CD1 LEU A 50 0.065 4.775 9.939 1.00 62.20 C ATOM 743 CD2 LEU A 50 0.903 6.228 8.014 1.00 40.34 C ATOM 0 H LEU A 50 4.448 5.679 9.957 1.00 52.21 H new ATOM 0 HA LEU A 50 2.798 7.979 9.057 1.00 20.33 H new ATOM 0 HB2 LEU A 50 2.231 5.904 11.227 1.00 11.20 H new ATOM 0 HB3 LEU A 50 1.143 7.172 10.698 1.00 11.20 H new ATOM 0 HG LEU A 50 2.020 4.748 9.072 1.00 53.13 H new ATOM 0 HD11 LEU A 50 -0.365 4.098 9.201 1.00 62.20 H new ATOM 0 HD12 LEU A 50 0.386 4.205 10.811 1.00 62.20 H new ATOM 0 HD13 LEU A 50 -0.685 5.507 10.240 1.00 62.20 H new ATOM 0 HD21 LEU A 50 0.460 5.516 7.317 1.00 40.34 H new ATOM 0 HD22 LEU A 50 0.186 7.021 8.228 1.00 40.34 H new ATOM 0 HD23 LEU A 50 1.800 6.660 7.570 1.00 40.34 H new