USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 349 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 32 CYS SG : rot 159:sc= 0.507 USER MOD Set 1.2: A 35 CYS SG : rot -98:sc= 0.49 USER MOD Set 1.3: A 54 CYS SG : rot 13:sc= 0.957 USER MOD Set 1.4: A 57 CYS SG : rot -46:sc= 0.74 USER MOD Set 2.1: A 17 SER OG : rot -120:sc= -1.56 USER MOD Set 2.2: A 48 GLN : amide:sc= -1.23 K(o=-2.8,f=-5.4!) USER MOD Single : A 13 HIS : no HD1:sc= -0.169 X(o=-0.17,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 CYS SG : rot -170:sc= -0.0602 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00587 X(o=-0.0059,f=-0.39) USER MOD Single : A 25 MET CE :methyl -116:sc= -1.21 (180deg=-4.64!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0371 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc=-0.00648 X(o=-0.0065,f=-0.0065) USER MOD Single : A 40 SER OG : rot 6:sc= 0.0669 USER MOD Single : A 42 CYS SG : rot -160:sc= -1.76 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0151 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot -90:sc= -0.0931 USER MOD Single : A 47 LYS NZ :NH3+ 158:sc= -0.0659 (180deg=-0.434) USER MOD Single : A 49 SER OG : rot -113:sc= 1.26 USER MOD Single : A 50 ASN : amide:sc= -0.0922 K(o=-0.092,f=-0.68) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 162 N HIS A 13 12.139 27.356 8.977 1.00 64.45 N ATOM 163 CA HIS A 13 11.242 28.401 8.497 1.00 65.03 C ATOM 164 C HIS A 13 11.679 28.903 7.124 1.00 52.23 C ATOM 165 O HIS A 13 12.631 29.674 7.009 1.00 1.22 O ATOM 166 CB HIS A 13 11.203 29.563 9.489 1.00 10.50 C ATOM 167 CG HIS A 13 11.048 29.130 10.914 1.00 25.51 C ATOM 168 ND1 HIS A 13 11.576 29.833 11.976 1.00 31.15 N ATOM 169 CD2 HIS A 13 10.419 28.057 11.450 1.00 44.41 C ATOM 170 CE1 HIS A 13 11.280 29.211 13.104 1.00 55.32 C ATOM 171 NE2 HIS A 13 10.578 28.131 12.812 1.00 53.10 N ATOM 0 HA HIS A 13 10.242 27.976 8.408 1.00 65.03 H new ATOM 0 HB2 HIS A 13 12.121 30.143 9.392 1.00 10.50 H new ATOM 0 HB3 HIS A 13 10.378 30.225 9.228 1.00 10.50 H new ATOM 0 HD2 HIS A 13 9.891 27.287 10.907 1.00 44.41 H new ATOM 0 HE1 HIS A 13 11.564 29.531 14.096 1.00 55.32 H new ATOM 0 HE2 HIS A 13 10.213 27.461 13.489 1.00 53.10 H new ATOM 179 N GLN A 14 10.976 28.460 6.086 1.00 3.11 N ATOM 180 CA GLN A 14 11.293 28.864 4.721 1.00 11.13 C ATOM 181 C GLN A 14 10.251 29.841 4.187 1.00 0.43 C ATOM 182 O GLN A 14 9.193 30.027 4.790 1.00 4.14 O ATOM 183 CB GLN A 14 11.374 27.638 3.810 1.00 50.21 C ATOM 184 CG GLN A 14 12.778 27.071 3.677 1.00 70.21 C ATOM 185 CD GLN A 14 12.798 25.555 3.681 1.00 33.02 C ATOM 186 OE1 GLN A 14 13.514 24.934 4.467 1.00 11.12 O ATOM 187 NE2 GLN A 14 12.009 24.950 2.801 1.00 71.12 N ATOM 0 H GLN A 14 10.184 27.822 6.164 1.00 3.11 H new ATOM 0 HA GLN A 14 12.261 29.364 4.732 1.00 11.13 H new ATOM 0 HB2 GLN A 14 10.713 26.863 4.198 1.00 50.21 H new ATOM 0 HB3 GLN A 14 11.004 27.906 2.820 1.00 50.21 H new ATOM 0 HG2 GLN A 14 13.226 27.434 2.752 1.00 70.21 H new ATOM 0 HG3 GLN A 14 13.394 27.441 4.496 1.00 70.21 H new ATOM 0 HE21 GLN A 14 11.432 25.504 2.168 1.00 71.12 H new ATOM 0 HE22 GLN A 14 11.980 23.931 2.758 1.00 71.12 H new ATOM 196 N CYS A 15 10.557 30.463 3.054 1.00 12.41 N ATOM 197 CA CYS A 15 9.647 31.423 2.439 1.00 12.32 C ATOM 198 C CYS A 15 8.411 30.723 1.885 1.00 71.54 C ATOM 199 O CYS A 15 8.501 29.625 1.333 1.00 1.53 O ATOM 200 CB CYS A 15 10.358 32.189 1.322 1.00 22.34 C ATOM 201 SG CYS A 15 9.490 33.679 0.780 1.00 4.55 S ATOM 0 H CYS A 15 11.428 30.320 2.543 1.00 12.41 H new ATOM 0 HA CYS A 15 9.329 32.128 3.207 1.00 12.32 H new ATOM 0 HB2 CYS A 15 11.355 32.467 1.664 1.00 22.34 H new ATOM 0 HB3 CYS A 15 10.488 31.526 0.467 1.00 22.34 H new ATOM 0 HG CYS A 15 10.052 34.141 -0.298 1.00 4.55 H new ATOM 207 N VAL A 16 7.256 31.363 2.036 1.00 51.01 N ATOM 208 CA VAL A 16 6.001 30.801 1.551 1.00 51.21 C ATOM 209 C VAL A 16 5.910 30.890 0.032 1.00 53.32 C ATOM 210 O VAL A 16 5.240 30.080 -0.609 1.00 14.43 O ATOM 211 CB VAL A 16 4.788 31.520 2.170 1.00 13.22 C ATOM 212 CG1 VAL A 16 4.870 31.495 3.689 1.00 52.12 C ATOM 213 CG2 VAL A 16 4.697 32.949 1.657 1.00 54.24 C ATOM 0 H VAL A 16 7.163 32.271 2.491 1.00 51.01 H new ATOM 0 HA VAL A 16 5.986 29.754 1.852 1.00 51.21 H new ATOM 0 HB VAL A 16 3.883 30.992 1.870 1.00 13.22 H new ATOM 0 HG11 VAL A 16 4.004 32.008 4.109 1.00 52.12 H new ATOM 0 HG12 VAL A 16 4.883 30.462 4.036 1.00 52.12 H new ATOM 0 HG13 VAL A 16 5.781 31.998 4.012 1.00 52.12 H new ATOM 0 HG21 VAL A 16 3.834 33.442 2.105 1.00 54.24 H new ATOM 0 HG22 VAL A 16 5.604 33.490 1.925 1.00 54.24 H new ATOM 0 HG23 VAL A 16 4.587 32.940 0.573 1.00 54.24 H new ATOM 223 N SER A 17 6.589 31.880 -0.539 1.00 53.14 N ATOM 224 CA SER A 17 6.582 32.078 -1.984 1.00 71.31 C ATOM 225 C SER A 17 7.507 31.080 -2.673 1.00 64.42 C ATOM 226 O SER A 17 7.066 30.265 -3.485 1.00 0.12 O ATOM 227 CB SER A 17 7.008 33.506 -2.327 1.00 2.43 C ATOM 228 OG SER A 17 7.526 33.582 -3.644 1.00 13.33 O ATOM 0 H SER A 17 7.151 32.557 -0.023 1.00 53.14 H new ATOM 0 HA SER A 17 5.566 31.914 -2.343 1.00 71.31 H new ATOM 0 HB2 SER A 17 6.154 34.177 -2.230 1.00 2.43 H new ATOM 0 HB3 SER A 17 7.762 33.844 -1.616 1.00 2.43 H new ATOM 0 HG SER A 17 8.452 33.902 -3.613 1.00 13.33 H new ATOM 234 N CYS A 18 8.792 31.149 -2.344 1.00 44.50 N ATOM 235 CA CYS A 18 9.782 30.253 -2.931 1.00 50.02 C ATOM 236 C CYS A 18 10.261 29.227 -1.909 1.00 55.11 C ATOM 237 O CYS A 18 9.877 28.059 -1.960 1.00 11.40 O ATOM 238 CB CYS A 18 10.972 31.052 -3.465 1.00 14.41 C ATOM 239 SG CYS A 18 12.291 30.034 -4.166 1.00 33.53 S ATOM 0 H CYS A 18 9.173 31.817 -1.673 1.00 44.50 H new ATOM 0 HA CYS A 18 9.310 29.723 -3.758 1.00 50.02 H new ATOM 0 HB2 CYS A 18 10.618 31.744 -4.229 1.00 14.41 H new ATOM 0 HB3 CYS A 18 11.384 31.654 -2.655 1.00 14.41 H new ATOM 0 HG CYS A 18 13.251 30.800 -4.592 1.00 33.53 H new ATOM 245 N GLY A 19 11.103 29.672 -0.981 1.00 60.15 N ATOM 246 CA GLY A 19 11.622 28.779 0.038 1.00 11.55 C ATOM 247 C GLY A 19 13.002 29.186 0.517 1.00 73.20 C ATOM 248 O GLY A 19 13.859 28.334 0.753 1.00 4.53 O ATOM 0 H GLY A 19 11.435 30.634 -0.917 1.00 60.15 H new ATOM 0 HA2 GLY A 19 10.937 28.762 0.886 1.00 11.55 H new ATOM 0 HA3 GLY A 19 11.663 27.765 -0.359 1.00 11.55 H new ATOM 252 N ILE A 20 13.217 30.489 0.659 1.00 51.24 N ATOM 253 CA ILE A 20 14.503 31.006 1.111 1.00 35.12 C ATOM 254 C ILE A 20 14.887 30.415 2.463 1.00 1.35 C ATOM 255 O ILE A 20 14.034 30.200 3.323 1.00 0.44 O ATOM 256 CB ILE A 20 14.485 32.542 1.221 1.00 52.01 C ATOM 257 CG1 ILE A 20 14.174 33.169 -0.140 1.00 31.31 C ATOM 258 CG2 ILE A 20 15.817 33.050 1.752 1.00 14.44 C ATOM 259 CD1 ILE A 20 12.732 33.602 -0.290 1.00 63.45 C ATOM 0 H ILE A 20 12.518 31.206 0.468 1.00 51.24 H new ATOM 0 HA ILE A 20 15.242 30.712 0.365 1.00 35.12 H new ATOM 0 HB ILE A 20 13.702 32.833 1.921 1.00 52.01 H new ATOM 0 HG12 ILE A 20 14.822 34.033 -0.290 1.00 31.31 H new ATOM 0 HG13 ILE A 20 14.413 32.451 -0.925 1.00 31.31 H new ATOM 0 HG21 ILE A 20 15.789 34.137 1.824 1.00 14.44 H new ATOM 0 HG22 ILE A 20 16.001 32.625 2.739 1.00 14.44 H new ATOM 0 HG23 ILE A 20 16.617 32.752 1.074 1.00 14.44 H new ATOM 0 HD11 ILE A 20 12.584 34.037 -1.278 1.00 63.45 H new ATOM 0 HD12 ILE A 20 12.078 32.738 -0.172 1.00 63.45 H new ATOM 0 HD13 ILE A 20 12.494 34.344 0.473 1.00 63.45 H new ATOM 271 N ASN A 21 16.178 30.157 2.644 1.00 21.35 N ATOM 272 CA ASN A 21 16.677 29.592 3.893 1.00 33.13 C ATOM 273 C ASN A 21 16.761 30.661 4.978 1.00 1.04 C ATOM 274 O ASN A 21 17.836 30.933 5.513 1.00 4.40 O ATOM 275 CB ASN A 21 18.053 28.959 3.677 1.00 33.33 C ATOM 276 CG ASN A 21 17.973 27.648 2.919 1.00 24.21 C ATOM 277 OD1 ASN A 21 17.128 26.801 3.208 1.00 21.23 O ATOM 278 ND2 ASN A 21 18.857 27.475 1.943 1.00 73.23 N ATOM 0 H ASN A 21 16.898 30.330 1.942 1.00 21.35 H new ATOM 0 HA ASN A 21 15.978 28.822 4.220 1.00 33.13 H new ATOM 0 HB2 ASN A 21 18.688 29.655 3.128 1.00 33.33 H new ATOM 0 HB3 ASN A 21 18.527 28.789 4.643 1.00 33.33 H new ATOM 0 HD21 ASN A 21 18.853 26.613 1.398 1.00 73.23 H new ATOM 0 HD22 ASN A 21 19.540 28.205 1.738 1.00 73.23 H new ATOM 285 N ILE A 22 15.620 31.262 5.299 1.00 44.44 N ATOM 286 CA ILE A 22 15.565 32.300 6.321 1.00 42.02 C ATOM 287 C ILE A 22 15.118 31.728 7.662 1.00 70.44 C ATOM 288 O ILE A 22 14.457 32.405 8.448 1.00 42.30 O ATOM 289 CB ILE A 22 14.609 33.438 5.917 1.00 44.12 C ATOM 290 CG1 ILE A 22 13.210 32.884 5.640 1.00 43.32 C ATOM 291 CG2 ILE A 22 15.146 34.172 4.697 1.00 54.02 C ATOM 292 CD1 ILE A 22 12.184 33.956 5.346 1.00 74.41 C ATOM 0 H ILE A 22 14.722 31.048 4.866 1.00 44.44 H new ATOM 0 HA ILE A 22 16.574 32.701 6.418 1.00 42.02 H new ATOM 0 HB ILE A 22 14.541 34.147 6.742 1.00 44.12 H new ATOM 0 HG12 ILE A 22 13.260 32.198 4.794 1.00 43.32 H new ATOM 0 HG13 ILE A 22 12.881 32.303 6.502 1.00 43.32 H new ATOM 0 HG21 ILE A 22 14.460 34.973 4.423 1.00 54.02 H new ATOM 0 HG22 ILE A 22 16.124 34.595 4.928 1.00 54.02 H new ATOM 0 HG23 ILE A 22 15.240 33.474 3.865 1.00 54.02 H new ATOM 0 HD11 ILE A 22 11.216 33.492 5.159 1.00 74.41 H new ATOM 0 HD12 ILE A 22 12.105 34.628 6.200 1.00 74.41 H new ATOM 0 HD13 ILE A 22 12.491 34.522 4.466 1.00 74.41 H new ATOM 304 N ALA A 23 15.485 30.476 7.916 1.00 34.22 N ATOM 305 CA ALA A 23 15.125 29.813 9.164 1.00 53.15 C ATOM 306 C ALA A 23 16.070 30.214 10.291 1.00 41.11 C ATOM 307 O ALA A 23 17.261 29.906 10.255 1.00 35.31 O ATOM 308 CB ALA A 23 15.130 28.303 8.979 1.00 24.35 C ATOM 0 H ALA A 23 16.031 29.901 7.275 1.00 34.22 H new ATOM 0 HA ALA A 23 14.119 30.131 9.439 1.00 53.15 H new ATOM 0 HB1 ALA A 23 14.860 27.820 9.918 1.00 24.35 H new ATOM 0 HB2 ALA A 23 14.409 28.028 8.209 1.00 24.35 H new ATOM 0 HB3 ALA A 23 16.125 27.977 8.677 1.00 24.35 H new ATOM 314 N GLY A 24 15.531 30.905 11.292 1.00 65.55 N ATOM 315 CA GLY A 24 16.342 31.337 12.415 1.00 51.21 C ATOM 316 C GLY A 24 16.722 32.802 12.326 1.00 61.24 C ATOM 317 O GLY A 24 17.005 33.439 13.340 1.00 54.45 O ATOM 0 H GLY A 24 14.548 31.173 11.345 1.00 65.55 H new ATOM 0 HA2 GLY A 24 15.796 31.162 13.342 1.00 51.21 H new ATOM 0 HA3 GLY A 24 17.248 30.732 12.459 1.00 51.21 H new ATOM 321 N MET A 25 16.731 33.336 11.109 1.00 51.13 N ATOM 322 CA MET A 25 17.080 34.735 10.891 1.00 1.24 C ATOM 323 C MET A 25 15.837 35.618 10.929 1.00 53.00 C ATOM 324 O MET A 25 14.717 35.124 11.059 1.00 32.11 O ATOM 325 CB MET A 25 17.798 34.902 9.550 1.00 34.45 C ATOM 326 CG MET A 25 16.925 34.573 8.350 1.00 64.14 C ATOM 327 SD MET A 25 17.548 35.297 6.820 1.00 12.22 S ATOM 328 CE MET A 25 17.382 37.044 7.181 1.00 71.23 C ATOM 0 H MET A 25 16.501 32.821 10.259 1.00 51.13 H new ATOM 0 HA MET A 25 17.749 35.045 11.694 1.00 1.24 H new ATOM 0 HB2 MET A 25 18.151 35.929 9.462 1.00 34.45 H new ATOM 0 HB3 MET A 25 18.679 34.260 9.536 1.00 34.45 H new ATOM 0 HG2 MET A 25 16.863 33.491 8.236 1.00 64.14 H new ATOM 0 HG3 MET A 25 15.913 34.933 8.532 1.00 64.14 H new ATOM 0 HE1 MET A 25 16.661 37.490 6.496 1.00 71.23 H new ATOM 0 HE2 MET A 25 17.036 37.172 8.207 1.00 71.23 H new ATOM 0 HE3 MET A 25 18.348 37.534 7.060 1.00 71.23 H new ATOM 338 N SER A 26 16.042 36.926 10.815 1.00 54.34 N ATOM 339 CA SER A 26 14.937 37.878 10.840 1.00 40.13 C ATOM 340 C SER A 26 14.195 37.884 9.507 1.00 53.11 C ATOM 341 O SER A 26 14.797 37.713 8.448 1.00 42.44 O ATOM 342 CB SER A 26 15.454 39.283 11.155 1.00 52.10 C ATOM 343 OG SER A 26 14.389 40.216 11.218 1.00 71.01 O ATOM 0 H SER A 26 16.963 37.351 10.704 1.00 54.34 H new ATOM 0 HA SER A 26 14.242 37.570 11.621 1.00 40.13 H new ATOM 0 HB2 SER A 26 15.989 39.273 12.105 1.00 52.10 H new ATOM 0 HB3 SER A 26 16.167 39.591 10.391 1.00 52.10 H new ATOM 0 HG SER A 26 14.745 41.106 11.422 1.00 71.01 H new ATOM 349 N ALA A 27 12.882 38.082 9.569 1.00 71.11 N ATOM 350 CA ALA A 27 12.056 38.112 8.368 1.00 45.41 C ATOM 351 C ALA A 27 10.598 38.395 8.711 1.00 32.34 C ATOM 352 O ALA A 27 10.239 38.522 9.882 1.00 44.13 O ATOM 353 CB ALA A 27 12.178 36.798 7.611 1.00 54.33 C ATOM 0 H ALA A 27 12.368 38.224 10.438 1.00 71.11 H new ATOM 0 HA ALA A 27 12.414 38.920 7.730 1.00 45.41 H new ATOM 0 HB1 ALA A 27 11.556 36.834 6.717 1.00 54.33 H new ATOM 0 HB2 ALA A 27 13.217 36.639 7.324 1.00 54.33 H new ATOM 0 HB3 ALA A 27 11.848 35.978 8.249 1.00 54.33 H new ATOM 359 N ALA A 28 9.761 38.492 7.684 1.00 51.04 N ATOM 360 CA ALA A 28 8.341 38.758 7.877 1.00 11.14 C ATOM 361 C ALA A 28 7.691 37.675 8.732 1.00 2.44 C ATOM 362 O ALA A 28 7.317 36.614 8.231 1.00 11.54 O ATOM 363 CB ALA A 28 7.636 38.866 6.533 1.00 31.33 C ATOM 0 H ALA A 28 10.042 38.390 6.709 1.00 51.04 H new ATOM 0 HA ALA A 28 8.243 39.708 8.403 1.00 11.14 H new ATOM 0 HB1 ALA A 28 6.576 39.065 6.693 1.00 31.33 H new ATOM 0 HB2 ALA A 28 8.075 39.680 5.956 1.00 31.33 H new ATOM 0 HB3 ALA A 28 7.751 37.930 5.986 1.00 31.33 H new ATOM 369 N THR A 29 7.560 37.949 10.027 1.00 41.12 N ATOM 370 CA THR A 29 6.957 36.998 10.952 1.00 65.10 C ATOM 371 C THR A 29 5.550 37.431 11.346 1.00 20.33 C ATOM 372 O THR A 29 5.368 38.436 12.033 1.00 45.40 O ATOM 373 CB THR A 29 7.809 36.837 12.226 1.00 75.23 C ATOM 374 OG1 THR A 29 8.961 37.684 12.155 1.00 31.14 O ATOM 375 CG2 THR A 29 8.246 35.391 12.405 1.00 71.20 C ATOM 0 H THR A 29 7.864 38.822 10.458 1.00 41.12 H new ATOM 0 HA THR A 29 6.907 36.040 10.434 1.00 65.10 H new ATOM 0 HB THR A 29 7.200 37.124 13.083 1.00 75.23 H new ATOM 0 HG1 THR A 29 9.496 37.577 12.969 1.00 31.14 H new ATOM 0 HG21 THR A 29 8.846 35.302 13.311 1.00 71.20 H new ATOM 0 HG22 THR A 29 7.366 34.753 12.488 1.00 71.20 H new ATOM 0 HG23 THR A 29 8.839 35.081 11.545 1.00 71.20 H new ATOM 383 N PHE A 30 4.556 36.665 10.908 1.00 0.14 N ATOM 384 CA PHE A 30 3.164 36.970 11.216 1.00 54.12 C ATOM 385 C PHE A 30 2.400 35.704 11.591 1.00 35.24 C ATOM 386 O PHE A 30 2.778 34.598 11.204 1.00 52.23 O ATOM 387 CB PHE A 30 2.492 37.649 10.020 1.00 30.41 C ATOM 388 CG PHE A 30 2.713 36.929 8.720 1.00 33.35 C ATOM 389 CD1 PHE A 30 3.882 37.114 8.000 1.00 13.42 C ATOM 390 CD2 PHE A 30 1.751 36.067 8.219 1.00 71.32 C ATOM 391 CE1 PHE A 30 4.088 36.453 6.804 1.00 2.11 C ATOM 392 CE2 PHE A 30 1.952 35.402 7.024 1.00 50.54 C ATOM 393 CZ PHE A 30 3.121 35.597 6.315 1.00 64.12 C ATOM 0 H PHE A 30 4.689 35.829 10.339 1.00 0.14 H new ATOM 0 HA PHE A 30 3.147 37.650 12.068 1.00 54.12 H new ATOM 0 HB2 PHE A 30 1.421 37.722 10.208 1.00 30.41 H new ATOM 0 HB3 PHE A 30 2.870 38.667 9.931 1.00 30.41 H new ATOM 0 HD1 PHE A 30 4.641 37.783 8.378 1.00 13.42 H new ATOM 0 HD2 PHE A 30 0.834 35.913 8.768 1.00 71.32 H new ATOM 0 HE1 PHE A 30 5.004 36.606 6.253 1.00 2.11 H new ATOM 0 HE2 PHE A 30 1.196 34.731 6.645 1.00 50.54 H new ATOM 0 HZ PHE A 30 3.279 35.081 5.380 1.00 64.12 H new ATOM 403 N LYS A 31 1.322 35.873 12.350 1.00 52.41 N ATOM 404 CA LYS A 31 0.502 34.746 12.779 1.00 45.21 C ATOM 405 C LYS A 31 -0.697 34.563 11.855 1.00 71.43 C ATOM 406 O LYS A 31 -1.501 35.478 11.677 1.00 15.20 O ATOM 407 CB LYS A 31 0.024 34.955 14.217 1.00 1.25 C ATOM 408 CG LYS A 31 -0.968 33.905 14.687 1.00 11.51 C ATOM 409 CD LYS A 31 -1.517 34.234 16.065 1.00 22.15 C ATOM 410 CE LYS A 31 -0.412 34.272 17.111 1.00 73.15 C ATOM 411 NZ LYS A 31 -0.942 34.590 18.466 1.00 64.14 N ATOM 0 H LYS A 31 0.996 36.781 12.681 1.00 52.41 H new ATOM 0 HA LYS A 31 1.114 33.845 12.734 1.00 45.21 H new ATOM 0 HB2 LYS A 31 0.887 34.951 14.882 1.00 1.25 H new ATOM 0 HB3 LYS A 31 -0.436 35.940 14.299 1.00 1.25 H new ATOM 0 HG2 LYS A 31 -1.790 33.835 13.974 1.00 11.51 H new ATOM 0 HG3 LYS A 31 -0.482 32.929 14.711 1.00 11.51 H new ATOM 0 HD2 LYS A 31 -2.024 35.198 16.035 1.00 22.15 H new ATOM 0 HD3 LYS A 31 -2.262 33.490 16.348 1.00 22.15 H new ATOM 0 HE2 LYS A 31 0.097 33.308 17.137 1.00 73.15 H new ATOM 0 HE3 LYS A 31 0.331 35.017 16.827 1.00 73.15 H new ATOM 0 HZ1 LYS A 31 -0.159 34.607 19.150 1.00 64.14 H new ATOM 0 HZ2 LYS A 31 -1.406 35.521 18.448 1.00 64.14 H new ATOM 0 HZ3 LYS A 31 -1.632 33.865 18.748 1.00 64.14 H new ATOM 425 N CYS A 32 -0.812 33.375 11.271 1.00 44.25 N ATOM 426 CA CYS A 32 -1.914 33.072 10.365 1.00 71.31 C ATOM 427 C CYS A 32 -3.245 33.074 11.109 1.00 14.32 C ATOM 428 O CYS A 32 -3.421 32.394 12.120 1.00 3.24 O ATOM 429 CB CYS A 32 -1.693 31.715 9.695 1.00 22.45 C ATOM 430 SG CYS A 32 -2.780 31.401 8.285 1.00 42.30 S ATOM 0 H CYS A 32 -0.156 32.606 11.409 1.00 44.25 H new ATOM 0 HA CYS A 32 -1.945 33.846 9.599 1.00 71.31 H new ATOM 0 HB2 CYS A 32 -0.657 31.651 9.363 1.00 22.45 H new ATOM 0 HB3 CYS A 32 -1.840 30.928 10.435 1.00 22.45 H new ATOM 0 HG CYS A 32 -2.257 30.481 7.530 1.00 42.30 H new ATOM 436 N PRO A 33 -4.207 33.858 10.600 1.00 41.44 N ATOM 437 CA PRO A 33 -5.539 33.970 11.201 1.00 71.31 C ATOM 438 C PRO A 33 -6.357 32.693 11.038 1.00 53.35 C ATOM 439 O PRO A 33 -7.450 32.570 11.591 1.00 51.10 O ATOM 440 CB PRO A 33 -6.184 35.121 10.425 1.00 64.01 C ATOM 441 CG PRO A 33 -5.478 35.136 9.113 1.00 24.41 C ATOM 442 CD PRO A 33 -4.068 34.696 9.397 1.00 43.42 C ATOM 0 HA PRO A 33 -5.488 34.140 12.276 1.00 71.31 H new ATOM 0 HB2 PRO A 33 -7.255 34.961 10.297 1.00 64.01 H new ATOM 0 HB3 PRO A 33 -6.064 36.069 10.950 1.00 64.01 H new ATOM 0 HG2 PRO A 33 -5.961 34.465 8.402 1.00 24.41 H new ATOM 0 HG3 PRO A 33 -5.495 36.133 8.672 1.00 24.41 H new ATOM 0 HD2 PRO A 33 -3.647 34.135 8.563 1.00 43.42 H new ATOM 0 HD3 PRO A 33 -3.410 35.547 9.574 1.00 43.42 H new ATOM 450 N ASP A 34 -5.822 31.746 10.275 1.00 3.43 N ATOM 451 CA ASP A 34 -6.502 30.478 10.040 1.00 21.04 C ATOM 452 C ASP A 34 -6.101 29.444 11.088 1.00 42.10 C ATOM 453 O ASP A 34 -6.955 28.841 11.738 1.00 74.52 O ATOM 454 CB ASP A 34 -6.181 29.954 8.640 1.00 43.32 C ATOM 455 CG ASP A 34 -7.240 29.002 8.121 1.00 52.34 C ATOM 456 OD1 ASP A 34 -8.185 28.696 8.877 1.00 15.05 O ATOM 457 OD2 ASP A 34 -7.125 28.564 6.957 1.00 3.21 O ATOM 0 H ASP A 34 -4.919 31.833 9.809 1.00 3.43 H new ATOM 0 HA ASP A 34 -7.576 30.650 10.117 1.00 21.04 H new ATOM 0 HB2 ASP A 34 -6.085 30.795 7.954 1.00 43.32 H new ATOM 0 HB3 ASP A 34 -5.217 29.446 8.658 1.00 43.32 H new ATOM 462 N CYS A 35 -4.797 29.245 11.246 1.00 70.54 N ATOM 463 CA CYS A 35 -4.282 28.282 12.213 1.00 34.21 C ATOM 464 C CYS A 35 -3.527 28.988 13.334 1.00 14.43 C ATOM 465 O CYS A 35 -3.707 28.676 14.511 1.00 51.04 O ATOM 466 CB CYS A 35 -3.365 27.273 11.521 1.00 20.31 C ATOM 467 SG CYS A 35 -2.155 28.020 10.404 1.00 20.24 S ATOM 0 H CYS A 35 -4.077 29.738 10.717 1.00 70.54 H new ATOM 0 HA CYS A 35 -5.130 27.753 12.648 1.00 34.21 H new ATOM 0 HB2 CYS A 35 -2.836 26.698 12.281 1.00 20.31 H new ATOM 0 HB3 CYS A 35 -3.977 26.569 10.958 1.00 20.31 H new ATOM 0 HG CYS A 35 -2.589 27.945 9.181 1.00 20.24 H new ATOM 473 N GLY A 36 -2.680 29.942 12.961 1.00 42.44 N ATOM 474 CA GLY A 36 -1.909 30.677 13.946 1.00 4.12 C ATOM 475 C GLY A 36 -0.454 30.253 13.977 1.00 5.32 C ATOM 476 O GLY A 36 0.239 30.462 14.973 1.00 15.21 O ATOM 0 H GLY A 36 -2.514 30.219 11.994 1.00 42.44 H new ATOM 0 HA2 GLY A 36 -1.969 31.743 13.728 1.00 4.12 H new ATOM 0 HA3 GLY A 36 -2.349 30.528 14.932 1.00 4.12 H new ATOM 480 N GLN A 37 0.010 29.655 12.885 1.00 44.12 N ATOM 481 CA GLN A 37 1.392 29.199 12.793 1.00 62.23 C ATOM 482 C GLN A 37 2.316 30.340 12.381 1.00 2.21 C ATOM 483 O GLN A 37 1.936 31.205 11.592 1.00 30.52 O ATOM 484 CB GLN A 37 1.506 28.048 11.791 1.00 12.30 C ATOM 485 CG GLN A 37 0.664 26.837 12.158 1.00 71.13 C ATOM 486 CD GLN A 37 1.194 26.105 13.375 1.00 74.21 C ATOM 487 OE1 GLN A 37 2.259 25.489 13.328 1.00 11.04 O ATOM 488 NE2 GLN A 37 0.451 26.168 14.474 1.00 51.12 N ATOM 0 H GLN A 37 -0.550 29.475 12.052 1.00 44.12 H new ATOM 0 HA GLN A 37 1.698 28.846 13.778 1.00 62.23 H new ATOM 0 HB2 GLN A 37 1.206 28.404 10.806 1.00 12.30 H new ATOM 0 HB3 GLN A 37 2.550 27.745 11.716 1.00 12.30 H new ATOM 0 HG2 GLN A 37 -0.361 27.156 12.348 1.00 71.13 H new ATOM 0 HG3 GLN A 37 0.632 26.151 11.311 1.00 71.13 H new ATOM 0 HE21 GLN A 37 -0.425 26.690 14.468 1.00 51.12 H new ATOM 0 HE22 GLN A 37 0.757 25.694 15.324 1.00 51.12 H new ATOM 497 N GLU A 38 3.531 30.336 12.921 1.00 12.15 N ATOM 498 CA GLU A 38 4.508 31.373 12.610 1.00 30.34 C ATOM 499 C GLU A 38 4.955 31.280 11.154 1.00 22.54 C ATOM 500 O GLU A 38 5.608 30.315 10.755 1.00 21.33 O ATOM 501 CB GLU A 38 5.721 31.256 13.536 1.00 34.03 C ATOM 502 CG GLU A 38 5.818 32.378 14.556 1.00 11.11 C ATOM 503 CD GLU A 38 5.231 31.997 15.901 1.00 30.42 C ATOM 504 OE1 GLU A 38 4.230 32.620 16.311 1.00 52.22 O ATOM 505 OE2 GLU A 38 5.773 31.073 16.544 1.00 5.41 O ATOM 0 H GLU A 38 3.862 29.627 13.575 1.00 12.15 H new ATOM 0 HA GLU A 38 4.034 32.342 12.765 1.00 30.34 H new ATOM 0 HB2 GLU A 38 5.676 30.302 14.061 1.00 34.03 H new ATOM 0 HB3 GLU A 38 6.629 31.245 12.933 1.00 34.03 H new ATOM 0 HG2 GLU A 38 6.864 32.656 14.686 1.00 11.11 H new ATOM 0 HG3 GLU A 38 5.300 33.257 14.174 1.00 11.11 H new ATOM 512 N ILE A 39 4.599 32.288 10.366 1.00 14.25 N ATOM 513 CA ILE A 39 4.963 32.321 8.956 1.00 62.44 C ATOM 514 C ILE A 39 6.125 33.277 8.710 1.00 41.21 C ATOM 515 O ILE A 39 6.049 34.460 9.041 1.00 41.41 O ATOM 516 CB ILE A 39 3.771 32.742 8.076 1.00 64.33 C ATOM 517 CG1 ILE A 39 2.520 31.951 8.462 1.00 72.12 C ATOM 518 CG2 ILE A 39 4.101 32.537 6.605 1.00 51.25 C ATOM 519 CD1 ILE A 39 1.286 32.356 7.686 1.00 60.31 C ATOM 0 H ILE A 39 4.058 33.094 10.681 1.00 14.25 H new ATOM 0 HA ILE A 39 5.265 31.309 8.685 1.00 62.44 H new ATOM 0 HB ILE A 39 3.573 33.801 8.240 1.00 64.33 H new ATOM 0 HG12 ILE A 39 2.708 30.889 8.302 1.00 72.12 H new ATOM 0 HG13 ILE A 39 2.330 32.084 9.527 1.00 72.12 H new ATOM 0 HG21 ILE A 39 3.249 32.839 5.996 1.00 51.25 H new ATOM 0 HG22 ILE A 39 4.969 33.140 6.339 1.00 51.25 H new ATOM 0 HG23 ILE A 39 4.321 31.485 6.425 1.00 51.25 H new ATOM 0 HD11 ILE A 39 0.438 31.754 8.012 1.00 60.31 H new ATOM 0 HD12 ILE A 39 1.073 33.410 7.865 1.00 60.31 H new ATOM 0 HD13 ILE A 39 1.457 32.196 6.621 1.00 60.31 H new ATOM 531 N SER A 40 7.200 32.757 8.126 1.00 75.34 N ATOM 532 CA SER A 40 8.379 33.564 7.837 1.00 61.03 C ATOM 533 C SER A 40 8.525 33.794 6.336 1.00 44.34 C ATOM 534 O SER A 40 8.790 32.862 5.576 1.00 31.14 O ATOM 535 CB SER A 40 9.635 32.884 8.385 1.00 62.03 C ATOM 536 OG SER A 40 9.992 31.762 7.597 1.00 64.42 O ATOM 0 H SER A 40 7.278 31.780 7.844 1.00 75.34 H new ATOM 0 HA SER A 40 8.256 34.531 8.325 1.00 61.03 H new ATOM 0 HB2 SER A 40 10.460 33.597 8.403 1.00 62.03 H new ATOM 0 HB3 SER A 40 9.462 32.569 9.414 1.00 62.03 H new ATOM 0 HG SER A 40 9.411 31.718 6.809 1.00 64.42 H new ATOM 542 N ARG A 41 8.351 35.043 5.915 1.00 22.12 N ATOM 543 CA ARG A 41 8.462 35.397 4.505 1.00 23.13 C ATOM 544 C ARG A 41 9.632 36.349 4.274 1.00 11.34 C ATOM 545 O ARG A 41 9.698 37.423 4.873 1.00 2.52 O ATOM 546 CB ARG A 41 7.163 36.039 4.015 1.00 44.12 C ATOM 547 CG ARG A 41 5.952 35.129 4.133 1.00 53.12 C ATOM 548 CD ARG A 41 4.773 35.664 3.334 1.00 2.35 C ATOM 549 NE ARG A 41 4.413 37.022 3.734 1.00 33.12 N ATOM 550 CZ ARG A 41 3.465 37.737 3.137 1.00 23.54 C ATOM 551 NH1 ARG A 41 2.786 37.225 2.120 1.00 45.23 N ATOM 552 NH2 ARG A 41 3.195 38.965 3.559 1.00 52.42 N ATOM 0 H ARG A 41 8.133 35.826 6.531 1.00 22.12 H new ATOM 0 HA ARG A 41 8.643 34.483 3.940 1.00 23.13 H new ATOM 0 HB2 ARG A 41 6.980 36.949 4.586 1.00 44.12 H new ATOM 0 HB3 ARG A 41 7.284 36.335 2.973 1.00 44.12 H new ATOM 0 HG2 ARG A 41 6.210 34.131 3.779 1.00 53.12 H new ATOM 0 HG3 ARG A 41 5.669 35.032 5.181 1.00 53.12 H new ATOM 0 HD2 ARG A 41 5.019 35.652 2.272 1.00 2.35 H new ATOM 0 HD3 ARG A 41 3.914 35.006 3.470 1.00 2.35 H new ATOM 0 HE ARG A 41 4.917 37.445 4.514 1.00 33.12 H new ATOM 0 HH11 ARG A 41 2.991 36.280 1.794 1.00 45.23 H new ATOM 0 HH12 ARG A 41 2.059 37.776 1.663 1.00 45.23 H new ATOM 0 HH21 ARG A 41 3.715 39.361 4.342 1.00 52.42 H new ATOM 0 HH22 ARG A 41 2.467 39.513 3.100 1.00 52.42 H new ATOM 566 N CYS A 42 10.552 35.948 3.404 1.00 54.11 N ATOM 567 CA CYS A 42 11.720 36.765 3.095 1.00 53.12 C ATOM 568 C CYS A 42 11.306 38.085 2.451 1.00 34.53 C ATOM 569 O CYS A 42 10.170 38.238 2.001 1.00 64.53 O ATOM 570 CB CYS A 42 12.668 36.006 2.165 1.00 35.22 C ATOM 571 SG CYS A 42 14.402 36.489 2.325 1.00 45.44 S ATOM 0 H CYS A 42 10.512 35.062 2.900 1.00 54.11 H new ATOM 0 HA CYS A 42 12.237 36.984 4.030 1.00 53.12 H new ATOM 0 HB2 CYS A 42 12.579 34.938 2.366 1.00 35.22 H new ATOM 0 HB3 CYS A 42 12.352 36.164 1.134 1.00 35.22 H new ATOM 0 HG CYS A 42 15.052 36.132 1.257 1.00 45.44 H new ATOM 577 N SER A 43 12.233 39.035 2.414 1.00 45.54 N ATOM 578 CA SER A 43 11.963 40.344 1.830 1.00 2.44 C ATOM 579 C SER A 43 11.358 40.204 0.437 1.00 34.22 C ATOM 580 O SER A 43 10.521 41.008 0.027 1.00 53.23 O ATOM 581 CB SER A 43 13.249 41.170 1.759 1.00 64.31 C ATOM 582 OG SER A 43 13.979 41.083 2.970 1.00 23.44 O ATOM 0 H SER A 43 13.178 38.924 2.781 1.00 45.54 H new ATOM 0 HA SER A 43 11.245 40.857 2.469 1.00 2.44 H new ATOM 0 HB2 SER A 43 13.866 40.817 0.933 1.00 64.31 H new ATOM 0 HB3 SER A 43 13.005 42.212 1.552 1.00 64.31 H new ATOM 0 HG SER A 43 14.797 41.618 2.898 1.00 23.44 H new ATOM 588 N LYS A 44 11.787 39.176 -0.287 1.00 31.45 N ATOM 589 CA LYS A 44 11.288 38.926 -1.634 1.00 11.13 C ATOM 590 C LYS A 44 9.763 38.880 -1.649 1.00 44.24 C ATOM 591 O LYS A 44 9.134 39.199 -2.659 1.00 12.22 O ATOM 592 CB LYS A 44 11.854 37.611 -2.174 1.00 50.00 C ATOM 593 CG LYS A 44 13.369 37.601 -2.286 1.00 13.04 C ATOM 594 CD LYS A 44 13.849 38.467 -3.438 1.00 73.12 C ATOM 595 CE LYS A 44 15.210 39.079 -3.146 1.00 63.13 C ATOM 596 NZ LYS A 44 15.785 39.750 -4.345 1.00 2.12 N ATOM 0 H LYS A 44 12.480 38.502 0.037 1.00 31.45 H new ATOM 0 HA LYS A 44 11.616 39.745 -2.274 1.00 11.13 H new ATOM 0 HB2 LYS A 44 11.541 36.796 -1.522 1.00 50.00 H new ATOM 0 HB3 LYS A 44 11.424 37.416 -3.157 1.00 50.00 H new ATOM 0 HG2 LYS A 44 13.806 37.959 -1.354 1.00 13.04 H new ATOM 0 HG3 LYS A 44 13.717 36.578 -2.429 1.00 13.04 H new ATOM 0 HD2 LYS A 44 13.906 37.867 -4.346 1.00 73.12 H new ATOM 0 HD3 LYS A 44 13.125 39.260 -3.625 1.00 73.12 H new ATOM 0 HE2 LYS A 44 15.117 39.801 -2.335 1.00 63.13 H new ATOM 0 HE3 LYS A 44 15.892 38.301 -2.803 1.00 63.13 H new ATOM 0 HZ1 LYS A 44 16.713 40.154 -4.105 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 15.898 39.056 -5.111 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 15.147 40.509 -4.657 1.00 2.12 H new ATOM 610 N CYS A 45 9.177 38.483 -0.526 1.00 15.32 N ATOM 611 CA CYS A 45 7.725 38.397 -0.411 1.00 20.44 C ATOM 612 C CYS A 45 7.067 39.704 -0.839 1.00 14.14 C ATOM 613 O CYS A 45 5.910 39.719 -1.261 1.00 44.21 O ATOM 614 CB CYS A 45 7.326 38.057 1.026 1.00 20.02 C ATOM 615 SG CYS A 45 7.365 39.468 2.156 1.00 31.13 S ATOM 0 H CYS A 45 9.684 38.216 0.318 1.00 15.32 H new ATOM 0 HA CYS A 45 7.379 37.604 -1.074 1.00 20.44 H new ATOM 0 HB2 CYS A 45 6.321 37.636 1.023 1.00 20.02 H new ATOM 0 HB3 CYS A 45 7.995 37.284 1.404 1.00 20.02 H new ATOM 0 HG CYS A 45 8.546 39.563 2.691 1.00 31.13 H new ATOM 621 N ARG A 46 7.810 40.800 -0.725 1.00 30.13 N ATOM 622 CA ARG A 46 7.297 42.113 -1.097 1.00 64.00 C ATOM 623 C ARG A 46 6.650 42.072 -2.478 1.00 53.10 C ATOM 624 O ARG A 46 5.660 42.759 -2.732 1.00 72.32 O ATOM 625 CB ARG A 46 8.424 43.147 -1.081 1.00 4.31 C ATOM 626 CG ARG A 46 8.834 43.580 0.317 1.00 21.14 C ATOM 627 CD ARG A 46 9.988 44.570 0.279 1.00 70.43 C ATOM 628 NE ARG A 46 11.265 43.912 0.015 1.00 31.54 N ATOM 629 CZ ARG A 46 12.348 44.552 -0.409 1.00 41.42 C ATOM 630 NH1 ARG A 46 12.309 45.861 -0.617 1.00 43.22 N ATOM 631 NH2 ARG A 46 13.474 43.884 -0.626 1.00 74.23 N ATOM 0 H ARG A 46 8.769 40.805 -0.378 1.00 30.13 H new ATOM 0 HA ARG A 46 6.539 42.400 -0.368 1.00 64.00 H new ATOM 0 HB2 ARG A 46 9.293 42.733 -1.593 1.00 4.31 H new ATOM 0 HB3 ARG A 46 8.109 44.024 -1.646 1.00 4.31 H new ATOM 0 HG2 ARG A 46 7.982 44.033 0.823 1.00 21.14 H new ATOM 0 HG3 ARG A 46 9.123 42.705 0.900 1.00 21.14 H new ATOM 0 HD2 ARG A 46 9.799 45.317 -0.492 1.00 70.43 H new ATOM 0 HD3 ARG A 46 10.043 45.100 1.230 1.00 70.43 H new ATOM 0 HE ARG A 46 11.328 42.905 0.165 1.00 31.54 H new ATOM 0 HH11 ARG A 46 11.446 46.378 -0.451 1.00 43.22 H new ATOM 0 HH12 ARG A 46 13.142 46.351 -0.943 1.00 43.22 H new ATOM 0 HH21 ARG A 46 13.508 42.877 -0.467 1.00 74.23 H new ATOM 0 HH22 ARG A 46 14.305 44.378 -0.952 1.00 74.23 H new ATOM 645 N LYS A 47 7.215 41.263 -3.367 1.00 44.24 N ATOM 646 CA LYS A 47 6.694 41.131 -4.723 1.00 1.13 C ATOM 647 C LYS A 47 5.524 40.153 -4.763 1.00 2.23 C ATOM 648 O LYS A 47 4.586 40.327 -5.540 1.00 31.51 O ATOM 649 CB LYS A 47 7.798 40.661 -5.672 1.00 63.03 C ATOM 650 CG LYS A 47 8.759 41.764 -6.081 1.00 60.04 C ATOM 651 CD LYS A 47 9.896 41.225 -6.933 1.00 43.31 C ATOM 652 CE LYS A 47 9.472 41.049 -8.383 1.00 33.21 C ATOM 653 NZ LYS A 47 9.196 42.355 -9.043 1.00 65.02 N ATOM 0 H LYS A 47 8.035 40.688 -3.173 1.00 44.24 H new ATOM 0 HA LYS A 47 6.338 42.109 -5.046 1.00 1.13 H new ATOM 0 HB2 LYS A 47 8.361 39.860 -5.193 1.00 63.03 H new ATOM 0 HB3 LYS A 47 7.341 40.239 -6.567 1.00 63.03 H new ATOM 0 HG2 LYS A 47 8.219 42.531 -6.636 1.00 60.04 H new ATOM 0 HG3 LYS A 47 9.166 42.242 -5.190 1.00 60.04 H new ATOM 0 HD2 LYS A 47 10.745 41.906 -6.881 1.00 43.31 H new ATOM 0 HD3 LYS A 47 10.230 40.268 -6.532 1.00 43.31 H new ATOM 0 HE2 LYS A 47 10.256 40.525 -8.929 1.00 33.21 H new ATOM 0 HE3 LYS A 47 8.580 40.424 -8.427 1.00 33.21 H new ATOM 0 HZ1 LYS A 47 9.277 42.247 -10.074 1.00 65.02 H new ATOM 0 HZ2 LYS A 47 8.234 42.669 -8.803 1.00 65.02 H new ATOM 0 HZ3 LYS A 47 9.883 43.063 -8.714 1.00 65.02 H new ATOM 667 N GLN A 48 5.587 39.128 -3.920 1.00 31.43 N ATOM 668 CA GLN A 48 4.532 38.123 -3.859 1.00 54.34 C ATOM 669 C GLN A 48 3.364 38.611 -3.007 1.00 63.24 C ATOM 670 O GLN A 48 2.376 37.899 -2.825 1.00 44.31 O ATOM 671 CB GLN A 48 5.078 36.812 -3.294 1.00 25.54 C ATOM 672 CG GLN A 48 5.726 35.920 -4.341 1.00 50.21 C ATOM 673 CD GLN A 48 7.200 36.218 -4.530 1.00 42.34 C ATOM 674 OE1 GLN A 48 7.793 36.985 -3.771 1.00 30.14 O ATOM 675 NE2 GLN A 48 7.801 35.612 -5.548 1.00 2.14 N ATOM 0 H GLN A 48 6.357 38.971 -3.270 1.00 31.43 H new ATOM 0 HA GLN A 48 4.171 37.950 -4.873 1.00 54.34 H new ATOM 0 HB2 GLN A 48 5.810 37.037 -2.518 1.00 25.54 H new ATOM 0 HB3 GLN A 48 4.265 36.265 -2.816 1.00 25.54 H new ATOM 0 HG2 GLN A 48 5.605 34.877 -4.049 1.00 50.21 H new ATOM 0 HG3 GLN A 48 5.209 36.047 -5.292 1.00 50.21 H new ATOM 0 HE21 GLN A 48 7.271 34.984 -6.152 1.00 2.14 H new ATOM 0 HE22 GLN A 48 8.792 35.775 -5.725 1.00 2.14 H new ATOM 684 N SER A 49 3.485 39.828 -2.488 1.00 3.15 N ATOM 685 CA SER A 49 2.442 40.409 -1.651 1.00 12.20 C ATOM 686 C SER A 49 1.093 40.375 -2.363 1.00 11.20 C ATOM 687 O SER A 49 0.048 40.228 -1.730 1.00 4.50 O ATOM 688 CB SER A 49 2.799 41.850 -1.280 1.00 63.20 C ATOM 689 OG SER A 49 3.072 42.621 -2.437 1.00 3.52 O ATOM 0 H SER A 49 4.295 40.431 -2.632 1.00 3.15 H new ATOM 0 HA SER A 49 2.368 39.815 -0.740 1.00 12.20 H new ATOM 0 HB2 SER A 49 1.976 42.300 -0.725 1.00 63.20 H new ATOM 0 HB3 SER A 49 3.668 41.855 -0.622 1.00 63.20 H new ATOM 0 HG SER A 49 4.018 42.875 -2.445 1.00 3.52 H new ATOM 695 N ASN A 50 1.125 40.512 -3.685 1.00 11.24 N ATOM 696 CA ASN A 50 -0.095 40.498 -4.484 1.00 64.12 C ATOM 697 C ASN A 50 -0.935 39.264 -4.172 1.00 74.31 C ATOM 698 O ASN A 50 -2.166 39.317 -4.188 1.00 61.34 O ATOM 699 CB ASN A 50 0.248 40.532 -5.975 1.00 72.11 C ATOM 700 CG ASN A 50 -0.914 40.092 -6.845 1.00 42.22 C ATOM 701 OD1 ASN A 50 -2.055 40.499 -6.628 1.00 34.43 O ATOM 702 ND2 ASN A 50 -0.627 39.257 -7.837 1.00 41.21 N ATOM 0 H ASN A 50 1.982 40.634 -4.225 1.00 11.24 H new ATOM 0 HA ASN A 50 -0.676 41.385 -4.231 1.00 64.12 H new ATOM 0 HB2 ASN A 50 0.545 41.543 -6.254 1.00 72.11 H new ATOM 0 HB3 ASN A 50 1.105 39.885 -6.163 1.00 72.11 H new ATOM 0 HD21 ASN A 50 -1.367 38.927 -8.456 1.00 41.21 H new ATOM 0 HD22 ASN A 50 0.334 38.946 -7.980 1.00 41.21 H new ATOM 709 N LEU A 51 -0.264 38.154 -3.887 1.00 65.45 N ATOM 710 CA LEU A 51 -0.948 36.905 -3.570 1.00 70.04 C ATOM 711 C LEU A 51 -0.055 35.991 -2.738 1.00 32.24 C ATOM 712 O LEU A 51 1.066 35.672 -3.134 1.00 2.42 O ATOM 713 CB LEU A 51 -1.370 36.191 -4.856 1.00 14.42 C ATOM 714 CG LEU A 51 -2.458 35.127 -4.706 1.00 62.23 C ATOM 715 CD1 LEU A 51 -3.833 35.773 -4.645 1.00 41.44 C ATOM 716 CD2 LEU A 51 -2.387 34.127 -5.852 1.00 3.35 C ATOM 0 H LEU A 51 0.754 38.093 -3.869 1.00 65.45 H new ATOM 0 HA LEU A 51 -1.837 37.144 -2.986 1.00 70.04 H new ATOM 0 HB2 LEU A 51 -1.718 36.941 -5.567 1.00 14.42 H new ATOM 0 HB3 LEU A 51 -0.489 35.722 -5.294 1.00 14.42 H new ATOM 0 HG LEU A 51 -2.289 34.592 -3.771 1.00 62.23 H new ATOM 0 HD11 LEU A 51 -4.594 35.000 -4.538 1.00 41.44 H new ATOM 0 HD12 LEU A 51 -3.880 36.449 -3.791 1.00 41.44 H new ATOM 0 HD13 LEU A 51 -4.012 36.334 -5.562 1.00 41.44 H new ATOM 0 HD21 LEU A 51 -3.168 33.377 -5.729 1.00 3.35 H new ATOM 0 HD22 LEU A 51 -2.529 34.648 -6.799 1.00 3.35 H new ATOM 0 HD23 LEU A 51 -1.412 33.639 -5.849 1.00 3.35 H new ATOM 728 N TYR A 52 -0.561 35.570 -1.583 1.00 43.44 N ATOM 729 CA TYR A 52 0.191 34.693 -0.694 1.00 71.43 C ATOM 730 C TYR A 52 -0.643 33.479 -0.295 1.00 25.15 C ATOM 731 O TYR A 52 -1.836 33.410 -0.586 1.00 31.44 O ATOM 732 CB TYR A 52 0.633 35.456 0.556 1.00 63.55 C ATOM 733 CG TYR A 52 -0.469 35.639 1.574 1.00 5.35 C ATOM 734 CD1 TYR A 52 -1.540 36.487 1.323 1.00 72.11 C ATOM 735 CD2 TYR A 52 -0.438 34.964 2.789 1.00 52.34 C ATOM 736 CE1 TYR A 52 -2.549 36.658 2.251 1.00 4.34 C ATOM 737 CE2 TYR A 52 -1.443 35.128 3.722 1.00 10.45 C ATOM 738 CZ TYR A 52 -2.496 35.977 3.449 1.00 23.24 C ATOM 739 OH TYR A 52 -3.499 36.144 4.376 1.00 20.23 O ATOM 0 H TYR A 52 -1.488 35.822 -1.241 1.00 43.44 H new ATOM 0 HA TYR A 52 1.074 34.345 -1.229 1.00 71.43 H new ATOM 0 HB2 TYR A 52 1.462 34.924 1.022 1.00 63.55 H new ATOM 0 HB3 TYR A 52 1.009 36.435 0.260 1.00 63.55 H new ATOM 0 HD1 TYR A 52 -1.585 37.022 0.386 1.00 72.11 H new ATOM 0 HD2 TYR A 52 0.386 34.300 3.007 1.00 52.34 H new ATOM 0 HE1 TYR A 52 -3.375 37.321 2.039 1.00 4.34 H new ATOM 0 HE2 TYR A 52 -1.405 34.595 4.660 1.00 10.45 H new ATOM 0 HH TYR A 52 -3.311 35.593 5.164 1.00 20.23 H new ATOM 749 N GLU A 53 -0.003 32.525 0.375 1.00 33.20 N ATOM 750 CA GLU A 53 -0.685 31.313 0.815 1.00 12.30 C ATOM 751 C GLU A 53 0.060 30.661 1.976 1.00 35.12 C ATOM 752 O GLU A 53 1.280 30.500 1.933 1.00 72.03 O ATOM 753 CB GLU A 53 -0.812 30.323 -0.345 1.00 11.15 C ATOM 754 CG GLU A 53 -1.283 28.943 0.082 1.00 20.04 C ATOM 755 CD GLU A 53 -0.133 27.997 0.371 1.00 51.45 C ATOM 756 OE1 GLU A 53 1.029 28.455 0.352 1.00 30.24 O ATOM 757 OE2 GLU A 53 -0.395 26.801 0.614 1.00 63.03 O ATOM 0 H GLU A 53 0.985 32.568 0.625 1.00 33.20 H new ATOM 0 HA GLU A 53 -1.682 31.591 1.156 1.00 12.30 H new ATOM 0 HB2 GLU A 53 -1.510 30.725 -1.080 1.00 11.15 H new ATOM 0 HB3 GLU A 53 0.155 30.231 -0.840 1.00 11.15 H new ATOM 0 HG2 GLU A 53 -1.905 29.035 0.972 1.00 20.04 H new ATOM 0 HG3 GLU A 53 -1.910 28.518 -0.702 1.00 20.04 H new ATOM 764 N CYS A 54 -0.683 30.288 3.013 1.00 50.43 N ATOM 765 CA CYS A 54 -0.094 29.655 4.187 1.00 62.30 C ATOM 766 C CYS A 54 0.282 28.206 3.892 1.00 14.22 C ATOM 767 O CYS A 54 -0.574 27.352 3.660 1.00 52.24 O ATOM 768 CB CYS A 54 -1.067 29.712 5.365 1.00 2.45 C ATOM 769 SG CYS A 54 -0.381 29.093 6.920 1.00 73.03 S ATOM 0 H CYS A 54 -1.694 30.413 3.064 1.00 50.43 H new ATOM 0 HA CYS A 54 0.813 30.201 4.447 1.00 62.30 H new ATOM 0 HB2 CYS A 54 -1.388 30.744 5.507 1.00 2.45 H new ATOM 0 HB3 CYS A 54 -1.956 29.133 5.116 1.00 2.45 H new ATOM 0 HG CYS A 54 0.907 28.962 6.804 1.00 73.03 H new ATOM 775 N PRO A 55 1.592 27.921 3.900 1.00 43.10 N ATOM 776 CA PRO A 55 2.111 26.576 3.634 1.00 4.22 C ATOM 777 C PRO A 55 1.792 25.599 4.760 1.00 22.41 C ATOM 778 O PRO A 55 1.960 24.388 4.610 1.00 1.22 O ATOM 779 CB PRO A 55 3.623 26.794 3.528 1.00 72.04 C ATOM 780 CG PRO A 55 3.886 28.022 4.329 1.00 30.11 C ATOM 781 CD PRO A 55 2.668 28.890 4.169 1.00 23.44 C ATOM 0 HA PRO A 55 1.666 26.136 2.741 1.00 4.22 H new ATOM 0 HB2 PRO A 55 4.175 25.940 3.921 1.00 72.04 H new ATOM 0 HB3 PRO A 55 3.932 26.924 2.491 1.00 72.04 H new ATOM 0 HG2 PRO A 55 4.054 27.775 5.377 1.00 30.11 H new ATOM 0 HG3 PRO A 55 4.780 28.535 3.975 1.00 30.11 H new ATOM 0 HD2 PRO A 55 2.469 29.473 5.068 1.00 23.44 H new ATOM 0 HD3 PRO A 55 2.785 29.599 3.349 1.00 23.44 H new ATOM 789 N ASP A 56 1.331 26.131 5.886 1.00 20.14 N ATOM 790 CA ASP A 56 0.987 25.305 7.038 1.00 74.34 C ATOM 791 C ASP A 56 -0.396 24.684 6.867 1.00 73.13 C ATOM 792 O ASP A 56 -0.548 23.462 6.901 1.00 44.01 O ATOM 793 CB ASP A 56 1.031 26.136 8.321 1.00 50.24 C ATOM 794 CG ASP A 56 2.249 27.037 8.385 1.00 31.30 C ATOM 795 OD1 ASP A 56 2.077 28.250 8.623 1.00 51.43 O ATOM 796 OD2 ASP A 56 3.374 26.528 8.197 1.00 60.01 O ATOM 0 H ASP A 56 1.187 27.131 6.026 1.00 20.14 H new ATOM 0 HA ASP A 56 1.721 24.502 7.110 1.00 74.34 H new ATOM 0 HB2 ASP A 56 0.129 26.744 8.388 1.00 50.24 H new ATOM 0 HB3 ASP A 56 1.030 25.469 9.183 1.00 50.24 H new ATOM 801 N CYS A 57 -1.402 25.533 6.684 1.00 64.30 N ATOM 802 CA CYS A 57 -2.773 25.067 6.510 1.00 50.44 C ATOM 803 C CYS A 57 -3.224 25.234 5.062 1.00 2.01 C ATOM 804 O CYS A 57 -4.419 25.298 4.777 1.00 43.52 O ATOM 805 CB CYS A 57 -3.715 25.832 7.441 1.00 31.41 C ATOM 806 SG CYS A 57 -3.707 27.622 7.192 1.00 52.41 S ATOM 0 H CYS A 57 -1.294 26.547 6.652 1.00 64.30 H new ATOM 0 HA CYS A 57 -2.806 24.007 6.762 1.00 50.44 H new ATOM 0 HB2 CYS A 57 -4.730 25.461 7.298 1.00 31.41 H new ATOM 0 HB3 CYS A 57 -3.440 25.619 8.474 1.00 31.41 H new ATOM 0 HG CYS A 57 -2.480 28.043 7.110 1.00 52.41 H new ATOM 812 N GLY A 58 -2.258 25.305 4.151 1.00 22.21 N ATOM 813 CA GLY A 58 -2.575 25.465 2.744 1.00 13.32 C ATOM 814 C GLY A 58 -3.676 26.481 2.510 1.00 3.24 C ATOM 815 O GLY A 58 -4.563 26.267 1.684 1.00 43.43 O ATOM 0 H GLY A 58 -1.261 25.255 4.363 1.00 22.21 H new ATOM 0 HA2 GLY A 58 -1.679 25.774 2.206 1.00 13.32 H new ATOM 0 HA3 GLY A 58 -2.879 24.503 2.331 1.00 13.32 H new ATOM 819 N PHE A 59 -3.620 27.590 3.241 1.00 35.22 N ATOM 820 CA PHE A 59 -4.622 28.642 3.111 1.00 21.24 C ATOM 821 C PHE A 59 -4.200 29.668 2.064 1.00 0.21 C ATOM 822 O PHE A 59 -3.310 30.484 2.303 1.00 62.35 O ATOM 823 CB PHE A 59 -4.844 29.333 4.458 1.00 32.34 C ATOM 824 CG PHE A 59 -5.716 30.553 4.370 1.00 62.33 C ATOM 825 CD1 PHE A 59 -6.938 30.502 3.718 1.00 25.40 C ATOM 826 CD2 PHE A 59 -5.314 31.750 4.938 1.00 3.54 C ATOM 827 CE1 PHE A 59 -7.741 31.623 3.634 1.00 1.04 C ATOM 828 CE2 PHE A 59 -6.113 32.875 4.858 1.00 11.23 C ATOM 829 CZ PHE A 59 -7.329 32.811 4.206 1.00 21.12 C ATOM 0 H PHE A 59 -2.892 27.783 3.929 1.00 35.22 H new ATOM 0 HA PHE A 59 -5.556 28.182 2.788 1.00 21.24 H new ATOM 0 HB2 PHE A 59 -5.295 28.623 5.151 1.00 32.34 H new ATOM 0 HB3 PHE A 59 -3.878 29.616 4.876 1.00 32.34 H new ATOM 0 HD1 PHE A 59 -7.266 29.575 3.271 1.00 25.40 H new ATOM 0 HD2 PHE A 59 -4.365 31.805 5.450 1.00 3.54 H new ATOM 0 HE1 PHE A 59 -8.690 31.571 3.121 1.00 1.04 H new ATOM 0 HE2 PHE A 59 -5.787 33.803 5.305 1.00 11.23 H new ATOM 0 HZ PHE A 59 -7.956 33.688 4.144 1.00 21.12 H new ATOM 839 N MET A 60 -4.846 29.620 0.903 1.00 4.14 N ATOM 840 CA MET A 60 -4.538 30.546 -0.181 1.00 31.24 C ATOM 841 C MET A 60 -5.278 31.867 0.006 1.00 30.40 C ATOM 842 O MET A 60 -6.496 31.888 0.176 1.00 53.03 O ATOM 843 CB MET A 60 -4.909 29.926 -1.529 1.00 44.45 C ATOM 844 CG MET A 60 -4.250 28.580 -1.781 1.00 64.04 C ATOM 845 SD MET A 60 -5.152 27.578 -2.978 1.00 34.21 S ATOM 846 CE MET A 60 -5.908 26.362 -1.900 1.00 45.54 C ATOM 0 H MET A 60 -5.585 28.950 0.689 1.00 4.14 H new ATOM 0 HA MET A 60 -3.466 30.745 -0.163 1.00 31.24 H new ATOM 0 HB2 MET A 60 -5.991 29.806 -1.579 1.00 44.45 H new ATOM 0 HB3 MET A 60 -4.627 30.614 -2.326 1.00 44.45 H new ATOM 0 HG2 MET A 60 -3.233 28.739 -2.139 1.00 64.04 H new ATOM 0 HG3 MET A 60 -4.175 28.035 -0.840 1.00 64.04 H new ATOM 0 HE1 MET A 60 -6.502 25.668 -2.495 1.00 45.54 H new ATOM 0 HE2 MET A 60 -5.130 25.813 -1.370 1.00 45.54 H new ATOM 0 HE3 MET A 60 -6.552 26.865 -1.179 1.00 45.54 H new ATOM 856 N GLY A 61 -4.533 32.967 -0.026 1.00 42.42 N ATOM 857 CA GLY A 61 -5.136 34.277 0.141 1.00 21.33 C ATOM 858 C GLY A 61 -4.534 35.315 -0.785 1.00 74.21 C ATOM 859 O GLY A 61 -3.608 35.036 -1.547 1.00 74.01 O ATOM 0 H GLY A 61 -3.522 32.975 -0.165 1.00 42.42 H new ATOM 0 HA2 GLY A 61 -6.208 34.207 -0.045 1.00 21.33 H new ATOM 0 HA3 GLY A 61 -5.013 34.601 1.174 1.00 21.33 H new ATOM 863 N PRO A 62 -5.067 36.544 -0.727 1.00 51.55 N ATOM 864 CA PRO A 62 -4.593 37.652 -1.562 1.00 40.41 C ATOM 865 C PRO A 62 -3.202 38.129 -1.157 1.00 53.42 C ATOM 866 O PRO A 62 -2.797 39.244 -1.487 1.00 55.02 O ATOM 867 CB PRO A 62 -5.629 38.752 -1.314 1.00 23.11 C ATOM 868 CG PRO A 62 -6.190 38.446 0.032 1.00 53.43 C ATOM 869 CD PRO A 62 -6.173 36.948 0.157 1.00 2.13 C ATOM 0 HA PRO A 62 -4.501 37.363 -2.609 1.00 40.41 H new ATOM 0 HB2 PRO A 62 -5.170 39.741 -1.337 1.00 23.11 H new ATOM 0 HB3 PRO A 62 -6.406 38.744 -2.078 1.00 23.11 H new ATOM 0 HG2 PRO A 62 -5.594 38.910 0.818 1.00 53.43 H new ATOM 0 HG3 PRO A 62 -7.204 38.834 0.130 1.00 53.43 H new ATOM 0 HD2 PRO A 62 -6.001 36.633 1.186 1.00 2.13 H new ATOM 0 HD3 PRO A 62 -7.120 36.508 -0.157 1.00 2.13 H new