USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 509 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 31 THR OG1 : rot -83:sc= -1.67! USER MOD Set 1.2: A 33 ASN : amide:sc= -1.33 K(o=-4.6,f=-0.43!) USER MOD Set 1.3: A 34 CYS SG : rot -170:sc= -1.35 USER MOD Set 1.4: A 37 GLN : amide:sc= -0.268 K(o=-4.6,f=-0.43) USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0.00311 USER MOD Set 2.2: A 17 HIS : no HD1:sc= -0.0855 X(o=-0.082,f=0.0031) USER MOD Single : A 22 ASN : amide:sc= -0.854 K(o=-0.85,f=-3.4!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= -0.0683 (180deg=-0.362) USER MOD Single : A 30 ASN : amide:sc= -2.11! K(o=-2.1!,f=-1.1) USER MOD Single : A 43 LYS NZ :NH3+ 179:sc= 0.139 (180deg=0.138) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -1.96 K(o=-2,f=-1) USER MOD Single : A 46 ASN : amide:sc= -0.286 X(o=-0.29,f=-0.23) USER MOD Single : A 48 GLN : amide:sc= -0.37 K(o=-0.37,f=-9.2!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 160:sc= 1.24 (180deg=0.638) USER MOD Single : A 59 GLN : amide:sc= -1.82! K(o=-1.8!,f=-0.048) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N CYS A 11 -5.941 -6.641 1.581 1.00 61.11 N ATOM 166 CA CYS A 11 -6.136 -5.565 0.645 1.00 14.55 C ATOM 167 C CYS A 11 -6.817 -6.097 -0.588 1.00 54.24 C ATOM 168 O CYS A 11 -6.178 -6.695 -1.456 1.00 62.50 O ATOM 169 CB CYS A 11 -4.823 -4.848 0.281 1.00 71.51 C ATOM 170 SG CYS A 11 -4.061 -3.941 1.661 1.00 33.23 S ATOM 0 HA CYS A 11 -6.768 -4.816 1.123 1.00 14.55 H new ATOM 0 HB2 CYS A 11 -4.111 -5.585 -0.092 1.00 71.51 H new ATOM 0 HB3 CYS A 11 -5.017 -4.151 -0.534 1.00 71.51 H new ATOM 175 N ARG A 12 -8.127 -5.947 -0.628 1.00 33.11 N ATOM 176 CA ARG A 12 -8.904 -6.388 -1.763 1.00 63.31 C ATOM 177 C ARG A 12 -8.738 -5.375 -2.874 1.00 1.44 C ATOM 178 O ARG A 12 -8.780 -5.708 -4.062 1.00 31.24 O ATOM 179 CB ARG A 12 -10.392 -6.502 -1.396 1.00 21.31 C ATOM 180 CG ARG A 12 -11.250 -7.083 -2.515 1.00 73.41 C ATOM 181 CD ARG A 12 -12.737 -7.043 -2.193 1.00 70.22 C ATOM 182 NE ARG A 12 -13.078 -7.742 -0.947 1.00 74.34 N ATOM 183 CZ ARG A 12 -14.254 -8.343 -0.713 1.00 41.22 C ATOM 184 NH1 ARG A 12 -15.195 -8.374 -1.665 1.00 51.33 N ATOM 185 NH2 ARG A 12 -14.494 -8.901 0.472 1.00 52.23 N ATOM 0 H ARG A 12 -8.675 -5.520 0.119 1.00 33.11 H new ATOM 0 HA ARG A 12 -8.554 -7.371 -2.079 1.00 63.31 H new ATOM 0 HB2 ARG A 12 -10.493 -7.128 -0.509 1.00 21.31 H new ATOM 0 HB3 ARG A 12 -10.770 -5.514 -1.134 1.00 21.31 H new ATOM 0 HG2 ARG A 12 -11.066 -6.528 -3.435 1.00 73.41 H new ATOM 0 HG3 ARG A 12 -10.950 -8.114 -2.700 1.00 73.41 H new ATOM 0 HD2 ARG A 12 -13.058 -6.004 -2.119 1.00 70.22 H new ATOM 0 HD3 ARG A 12 -13.293 -7.491 -3.017 1.00 70.22 H new ATOM 0 HE ARG A 12 -12.373 -7.772 -0.210 1.00 74.34 H new ATOM 0 HH11 ARG A 12 -15.018 -7.940 -2.571 1.00 51.33 H new ATOM 0 HH12 ARG A 12 -16.088 -8.832 -1.484 1.00 51.33 H new ATOM 0 HH21 ARG A 12 -13.783 -8.872 1.203 1.00 52.23 H new ATOM 0 HH22 ARG A 12 -15.389 -9.358 0.649 1.00 52.23 H new ATOM 199 N PHE A 13 -8.525 -4.146 -2.473 1.00 10.20 N ATOM 200 CA PHE A 13 -8.376 -3.055 -3.392 1.00 65.13 C ATOM 201 C PHE A 13 -7.036 -2.392 -3.193 1.00 14.54 C ATOM 202 O PHE A 13 -6.383 -2.581 -2.165 1.00 32.11 O ATOM 203 CB PHE A 13 -9.500 -2.016 -3.219 1.00 62.12 C ATOM 204 CG PHE A 13 -10.886 -2.553 -3.438 1.00 62.51 C ATOM 205 CD1 PHE A 13 -11.396 -2.680 -4.717 1.00 44.04 C ATOM 206 CD2 PHE A 13 -11.677 -2.928 -2.367 1.00 54.10 C ATOM 207 CE1 PHE A 13 -12.668 -3.169 -4.923 1.00 52.14 C ATOM 208 CE2 PHE A 13 -12.951 -3.418 -2.567 1.00 62.02 C ATOM 209 CZ PHE A 13 -13.445 -3.539 -3.848 1.00 11.33 C ATOM 0 H PHE A 13 -8.450 -3.877 -1.492 1.00 10.20 H new ATOM 0 HA PHE A 13 -8.439 -3.459 -4.403 1.00 65.13 H new ATOM 0 HB2 PHE A 13 -9.440 -1.599 -2.214 1.00 62.12 H new ATOM 0 HB3 PHE A 13 -9.328 -1.195 -3.915 1.00 62.12 H new ATOM 0 HD1 PHE A 13 -10.791 -2.393 -5.564 1.00 44.04 H new ATOM 0 HD2 PHE A 13 -11.293 -2.836 -1.362 1.00 54.10 H new ATOM 0 HE1 PHE A 13 -13.055 -3.262 -5.927 1.00 52.14 H new ATOM 0 HE2 PHE A 13 -13.559 -3.706 -1.722 1.00 62.02 H new ATOM 0 HZ PHE A 13 -14.441 -3.924 -4.009 1.00 11.33 H new ATOM 219 N PHE A 14 -6.634 -1.644 -4.179 1.00 63.43 N ATOM 220 CA PHE A 14 -5.409 -0.905 -4.191 1.00 22.24 C ATOM 221 C PHE A 14 -5.649 0.430 -4.857 1.00 54.11 C ATOM 222 O PHE A 14 -6.401 0.511 -5.834 1.00 10.33 O ATOM 223 CB PHE A 14 -4.342 -1.645 -4.995 1.00 23.52 C ATOM 224 CG PHE A 14 -3.906 -2.935 -4.404 1.00 35.33 C ATOM 225 CD1 PHE A 14 -3.068 -2.933 -3.326 1.00 71.00 C ATOM 226 CD2 PHE A 14 -4.309 -4.144 -4.937 1.00 73.44 C ATOM 227 CE1 PHE A 14 -2.630 -4.095 -2.770 1.00 1.41 C ATOM 228 CE2 PHE A 14 -3.880 -5.329 -4.382 1.00 54.13 C ATOM 229 CZ PHE A 14 -3.032 -5.307 -3.292 1.00 12.35 C ATOM 0 H PHE A 14 -7.177 -1.529 -5.035 1.00 63.43 H new ATOM 0 HA PHE A 14 -5.070 -0.779 -3.163 1.00 22.24 H new ATOM 0 HB2 PHE A 14 -4.726 -1.831 -5.998 1.00 23.52 H new ATOM 0 HB3 PHE A 14 -3.472 -0.997 -5.102 1.00 23.52 H new ATOM 0 HD1 PHE A 14 -2.747 -1.991 -2.907 1.00 71.00 H new ATOM 0 HD2 PHE A 14 -4.965 -4.160 -5.795 1.00 73.44 H new ATOM 0 HE1 PHE A 14 -1.966 -4.068 -1.918 1.00 1.41 H new ATOM 0 HE2 PHE A 14 -4.205 -6.271 -4.797 1.00 54.13 H new ATOM 0 HZ PHE A 14 -2.687 -6.231 -2.852 1.00 12.35 H new ATOM 239 N GLU A 15 -5.054 1.463 -4.346 1.00 10.05 N ATOM 240 CA GLU A 15 -5.138 2.754 -4.957 1.00 32.35 C ATOM 241 C GLU A 15 -3.776 3.078 -5.548 1.00 52.11 C ATOM 242 O GLU A 15 -2.768 3.061 -4.848 1.00 2.45 O ATOM 243 CB GLU A 15 -5.592 3.824 -3.948 1.00 3.43 C ATOM 244 CG GLU A 15 -5.912 5.169 -4.598 1.00 14.20 C ATOM 245 CD GLU A 15 -6.468 6.207 -3.640 1.00 15.33 C ATOM 246 OE1 GLU A 15 -7.617 6.049 -3.178 1.00 1.44 O ATOM 247 OE2 GLU A 15 -5.793 7.228 -3.398 1.00 61.45 O ATOM 0 H GLU A 15 -4.496 1.435 -3.493 1.00 10.05 H new ATOM 0 HA GLU A 15 -5.889 2.747 -5.747 1.00 32.35 H new ATOM 0 HB2 GLU A 15 -6.475 3.464 -3.420 1.00 3.43 H new ATOM 0 HB3 GLU A 15 -4.810 3.965 -3.202 1.00 3.43 H new ATOM 0 HG2 GLU A 15 -5.005 5.563 -5.056 1.00 14.20 H new ATOM 0 HG3 GLU A 15 -6.632 5.010 -5.401 1.00 14.20 H new ATOM 254 N SER A 16 -3.740 3.334 -6.831 1.00 21.45 N ATOM 255 CA SER A 16 -2.493 3.594 -7.517 1.00 1.42 C ATOM 256 C SER A 16 -2.236 5.094 -7.662 1.00 1.21 C ATOM 257 O SER A 16 -1.194 5.511 -8.133 1.00 24.31 O ATOM 258 CB SER A 16 -2.517 2.905 -8.882 1.00 1.41 C ATOM 259 OG SER A 16 -3.675 3.291 -9.617 1.00 72.34 O ATOM 0 H SER A 16 -4.566 3.369 -7.429 1.00 21.45 H new ATOM 0 HA SER A 16 -1.673 3.189 -6.924 1.00 1.42 H new ATOM 0 HB2 SER A 16 -1.620 3.166 -9.443 1.00 1.41 H new ATOM 0 HB3 SER A 16 -2.507 1.823 -8.750 1.00 1.41 H new ATOM 0 HG SER A 16 -3.674 2.843 -10.488 1.00 72.34 H new ATOM 265 N HIS A 17 -3.187 5.896 -7.220 1.00 61.44 N ATOM 266 CA HIS A 17 -3.092 7.360 -7.359 1.00 73.34 C ATOM 267 C HIS A 17 -2.351 7.991 -6.187 1.00 74.21 C ATOM 268 O HIS A 17 -2.263 9.207 -6.084 1.00 44.41 O ATOM 269 CB HIS A 17 -4.489 7.998 -7.489 1.00 52.12 C ATOM 270 CG HIS A 17 -5.220 7.692 -8.764 1.00 25.25 C ATOM 271 ND1 HIS A 17 -6.110 8.563 -9.346 1.00 23.11 N ATOM 272 CD2 HIS A 17 -5.212 6.598 -9.546 1.00 21.34 C ATOM 273 CE1 HIS A 17 -6.615 8.016 -10.427 1.00 53.41 C ATOM 274 NE2 HIS A 17 -6.088 6.823 -10.574 1.00 44.21 N ATOM 0 H HIS A 17 -4.038 5.571 -6.761 1.00 61.44 H new ATOM 0 HA HIS A 17 -2.526 7.553 -8.270 1.00 73.34 H new ATOM 0 HB2 HIS A 17 -5.101 7.666 -6.650 1.00 52.12 H new ATOM 0 HB3 HIS A 17 -4.386 9.079 -7.400 1.00 52.12 H new ATOM 0 HD2 HIS A 17 -4.623 5.706 -9.392 1.00 21.34 H new ATOM 0 HE1 HIS A 17 -7.341 8.471 -11.084 1.00 53.41 H new ATOM 0 HE2 HIS A 17 -6.297 6.171 -11.330 1.00 44.21 H new ATOM 283 N VAL A 18 -1.811 7.164 -5.329 1.00 73.42 N ATOM 284 CA VAL A 18 -1.129 7.626 -4.159 1.00 44.13 C ATOM 285 C VAL A 18 0.287 8.128 -4.507 1.00 75.33 C ATOM 286 O VAL A 18 1.034 7.467 -5.239 1.00 52.24 O ATOM 287 CB VAL A 18 -1.050 6.497 -3.107 1.00 4.13 C ATOM 288 CG1 VAL A 18 -0.422 6.993 -1.838 1.00 62.24 C ATOM 289 CG2 VAL A 18 -2.428 5.919 -2.825 1.00 23.55 C ATOM 0 H VAL A 18 -1.835 6.149 -5.427 1.00 73.42 H new ATOM 0 HA VAL A 18 -1.694 8.461 -3.743 1.00 44.13 H new ATOM 0 HB VAL A 18 -0.423 5.704 -3.515 1.00 4.13 H new ATOM 0 HG11 VAL A 18 -0.377 6.181 -1.113 1.00 62.24 H new ATOM 0 HG12 VAL A 18 0.587 7.349 -2.046 1.00 62.24 H new ATOM 0 HG13 VAL A 18 -1.019 7.810 -1.432 1.00 62.24 H new ATOM 0 HG21 VAL A 18 -2.345 5.126 -2.081 1.00 23.55 H new ATOM 0 HG22 VAL A 18 -3.082 6.705 -2.446 1.00 23.55 H new ATOM 0 HG23 VAL A 18 -2.847 5.511 -3.745 1.00 23.55 H new ATOM 299 N ALA A 19 0.624 9.301 -3.998 1.00 51.13 N ATOM 300 CA ALA A 19 1.937 9.901 -4.186 1.00 3.01 C ATOM 301 C ALA A 19 2.661 9.921 -2.853 1.00 4.22 C ATOM 302 O ALA A 19 2.025 10.092 -1.822 1.00 10.34 O ATOM 303 CB ALA A 19 1.792 11.312 -4.721 1.00 22.51 C ATOM 0 H ALA A 19 -0.011 9.870 -3.438 1.00 51.13 H new ATOM 0 HA ALA A 19 2.509 9.316 -4.906 1.00 3.01 H new ATOM 0 HB1 ALA A 19 2.780 11.752 -4.858 1.00 22.51 H new ATOM 0 HB2 ALA A 19 1.270 11.287 -5.677 1.00 22.51 H new ATOM 0 HB3 ALA A 19 1.222 11.913 -4.012 1.00 22.51 H new ATOM 309 N ARG A 20 3.977 9.780 -2.872 1.00 2.12 N ATOM 310 CA ARG A 20 4.774 9.680 -1.640 1.00 44.53 C ATOM 311 C ARG A 20 4.703 10.960 -0.816 1.00 33.50 C ATOM 312 O ARG A 20 4.727 10.916 0.409 1.00 62.10 O ATOM 313 CB ARG A 20 6.226 9.358 -1.964 1.00 42.21 C ATOM 314 CG ARG A 20 7.108 9.105 -0.744 1.00 20.52 C ATOM 315 CD ARG A 20 8.536 8.843 -1.164 1.00 62.32 C ATOM 316 NE ARG A 20 9.100 9.994 -1.874 1.00 52.42 N ATOM 317 CZ ARG A 20 9.985 9.929 -2.876 1.00 43.01 C ATOM 318 NH1 ARG A 20 10.422 8.749 -3.321 1.00 15.33 N ATOM 319 NH2 ARG A 20 10.419 11.041 -3.435 1.00 41.24 N ATOM 0 H ARG A 20 4.527 9.731 -3.729 1.00 2.12 H new ATOM 0 HA ARG A 20 4.349 8.870 -1.047 1.00 44.53 H new ATOM 0 HB2 ARG A 20 6.255 8.477 -2.606 1.00 42.21 H new ATOM 0 HB3 ARG A 20 6.649 10.184 -2.537 1.00 42.21 H new ATOM 0 HG2 ARG A 20 7.072 9.967 -0.078 1.00 20.52 H new ATOM 0 HG3 ARG A 20 6.726 8.252 -0.183 1.00 20.52 H new ATOM 0 HD2 ARG A 20 9.142 8.622 -0.285 1.00 62.32 H new ATOM 0 HD3 ARG A 20 8.573 7.963 -1.806 1.00 62.32 H new ATOM 0 HE ARG A 20 8.793 10.921 -1.580 1.00 52.42 H new ATOM 0 HH11 ARG A 20 10.081 7.886 -2.897 1.00 15.33 H new ATOM 0 HH12 ARG A 20 11.096 8.710 -4.085 1.00 15.33 H new ATOM 0 HH21 ARG A 20 10.080 11.944 -3.104 1.00 41.24 H new ATOM 0 HH22 ARG A 20 11.093 10.998 -4.199 1.00 41.24 H new ATOM 333 N ALA A 21 4.602 12.088 -1.491 1.00 54.32 N ATOM 334 CA ALA A 21 4.504 13.382 -0.826 1.00 22.11 C ATOM 335 C ALA A 21 3.170 13.514 -0.096 1.00 61.15 C ATOM 336 O ALA A 21 3.042 14.281 0.858 1.00 43.04 O ATOM 337 CB ALA A 21 4.670 14.509 -1.835 1.00 72.41 C ATOM 0 H ALA A 21 4.585 12.139 -2.510 1.00 54.32 H new ATOM 0 HA ALA A 21 5.305 13.451 -0.090 1.00 22.11 H new ATOM 0 HB1 ALA A 21 4.594 15.469 -1.324 1.00 72.41 H new ATOM 0 HB2 ALA A 21 5.646 14.428 -2.313 1.00 72.41 H new ATOM 0 HB3 ALA A 21 3.888 14.438 -2.591 1.00 72.41 H new ATOM 343 N ASN A 22 2.198 12.738 -0.540 1.00 42.14 N ATOM 344 CA ASN A 22 0.858 12.739 0.028 1.00 30.02 C ATOM 345 C ASN A 22 0.765 11.672 1.130 1.00 34.33 C ATOM 346 O ASN A 22 -0.141 11.688 1.967 1.00 22.24 O ATOM 347 CB ASN A 22 -0.154 12.425 -1.088 1.00 13.11 C ATOM 348 CG ASN A 22 -1.616 12.493 -0.665 1.00 41.11 C ATOM 349 OD1 ASN A 22 -2.441 11.737 -1.163 1.00 51.42 O ATOM 350 ND2 ASN A 22 -1.962 13.434 0.179 1.00 54.21 N ATOM 0 H ASN A 22 2.316 12.082 -1.312 1.00 42.14 H new ATOM 0 HA ASN A 22 0.638 13.715 0.460 1.00 30.02 H new ATOM 0 HB2 ASN A 22 0.004 13.124 -1.909 1.00 13.11 H new ATOM 0 HB3 ASN A 22 0.051 11.427 -1.475 1.00 13.11 H new ATOM 0 HD21 ASN A 22 -2.942 13.552 0.438 1.00 54.21 H new ATOM 0 HD22 ASN A 22 -1.252 14.048 0.577 1.00 54.21 H new ATOM 357 N VAL A 23 1.718 10.760 1.122 1.00 34.33 N ATOM 358 CA VAL A 23 1.783 9.665 2.085 1.00 44.40 C ATOM 359 C VAL A 23 2.407 10.121 3.383 1.00 53.45 C ATOM 360 O VAL A 23 3.514 10.653 3.393 1.00 13.13 O ATOM 361 CB VAL A 23 2.611 8.471 1.534 1.00 2.10 C ATOM 362 CG1 VAL A 23 2.747 7.373 2.563 1.00 4.34 C ATOM 363 CG2 VAL A 23 1.962 7.914 0.313 1.00 1.31 C ATOM 0 H VAL A 23 2.479 10.754 0.442 1.00 34.33 H new ATOM 0 HA VAL A 23 0.757 9.342 2.262 1.00 44.40 H new ATOM 0 HB VAL A 23 3.604 8.847 1.289 1.00 2.10 H new ATOM 0 HG11 VAL A 23 3.331 6.553 2.145 1.00 4.34 H new ATOM 0 HG12 VAL A 23 3.250 7.764 3.448 1.00 4.34 H new ATOM 0 HG13 VAL A 23 1.758 7.009 2.840 1.00 4.34 H new ATOM 0 HG21 VAL A 23 2.552 7.078 -0.063 1.00 1.31 H new ATOM 0 HG22 VAL A 23 0.958 7.568 0.560 1.00 1.31 H new ATOM 0 HG23 VAL A 23 1.901 8.688 -0.452 1.00 1.31 H new ATOM 373 N LYS A 24 1.708 9.925 4.467 1.00 64.15 N ATOM 374 CA LYS A 24 2.233 10.270 5.760 1.00 45.12 C ATOM 375 C LYS A 24 3.020 9.092 6.285 1.00 32.33 C ATOM 376 O LYS A 24 4.119 9.230 6.817 1.00 71.34 O ATOM 377 CB LYS A 24 1.083 10.550 6.699 1.00 31.21 C ATOM 378 CG LYS A 24 1.449 11.158 7.957 1.00 44.31 C ATOM 379 CD LYS A 24 0.208 11.493 8.707 1.00 60.32 C ATOM 380 CE LYS A 24 0.566 12.334 9.829 1.00 44.42 C ATOM 381 NZ LYS A 24 -0.574 12.612 10.714 1.00 15.33 N ATOM 0 H LYS A 24 0.769 9.526 4.481 1.00 64.15 H new ATOM 0 HA LYS A 24 2.872 11.150 5.687 1.00 45.12 H new ATOM 0 HB2 LYS A 24 0.372 11.202 6.192 1.00 31.21 H new ATOM 0 HB3 LYS A 24 0.566 9.613 6.904 1.00 31.21 H new ATOM 0 HG2 LYS A 24 2.069 10.477 8.539 1.00 44.31 H new ATOM 0 HG3 LYS A 24 2.040 12.058 7.784 1.00 44.31 H new ATOM 0 HD2 LYS A 24 -0.500 12.008 8.058 1.00 60.32 H new ATOM 0 HD3 LYS A 24 -0.282 10.584 9.056 1.00 60.32 H new ATOM 0 HE2 LYS A 24 1.357 11.851 10.403 1.00 44.42 H new ATOM 0 HE3 LYS A 24 0.971 13.275 9.458 1.00 44.42 H new ATOM 0 HZ1 LYS A 24 -0.263 13.218 11.500 1.00 15.33 H new ATOM 0 HZ2 LYS A 24 -1.320 13.098 10.177 1.00 15.33 H new ATOM 0 HZ3 LYS A 24 -0.946 11.717 11.092 1.00 15.33 H new ATOM 395 N ARG A 25 2.433 7.944 6.122 1.00 3.14 N ATOM 396 CA ARG A 25 3.008 6.691 6.565 1.00 25.44 C ATOM 397 C ARG A 25 2.640 5.597 5.582 1.00 54.12 C ATOM 398 O ARG A 25 1.482 5.549 5.126 1.00 74.41 O ATOM 399 CB ARG A 25 2.416 6.320 7.927 1.00 5.44 C ATOM 400 CG ARG A 25 2.923 5.004 8.499 1.00 14.04 C ATOM 401 CD ARG A 25 2.149 4.607 9.738 1.00 12.33 C ATOM 402 NE ARG A 25 0.730 4.348 9.440 1.00 71.42 N ATOM 403 CZ ARG A 25 -0.182 3.966 10.342 1.00 70.21 C ATOM 404 NH1 ARG A 25 0.157 3.842 11.627 1.00 52.42 N ATOM 405 NH2 ARG A 25 -1.434 3.715 9.960 1.00 64.01 N ATOM 0 H ARG A 25 1.524 7.841 5.670 1.00 3.14 H new ATOM 0 HA ARG A 25 4.091 6.795 6.633 1.00 25.44 H new ATOM 0 HB2 ARG A 25 2.638 7.119 8.635 1.00 5.44 H new ATOM 0 HB3 ARG A 25 1.331 6.268 7.835 1.00 5.44 H new ATOM 0 HG2 ARG A 25 2.835 4.220 7.746 1.00 14.04 H new ATOM 0 HG3 ARG A 25 3.982 5.095 8.743 1.00 14.04 H new ATOM 0 HD2 ARG A 25 2.597 3.715 10.175 1.00 12.33 H new ATOM 0 HD3 ARG A 25 2.225 5.399 10.483 1.00 12.33 H new ATOM 0 HE ARG A 25 0.420 4.469 8.476 1.00 71.42 H new ATOM 0 HH11 ARG A 25 1.113 4.039 11.924 1.00 52.42 H new ATOM 0 HH12 ARG A 25 -0.540 3.551 12.312 1.00 52.42 H new ATOM 0 HH21 ARG A 25 -1.698 3.814 8.980 1.00 64.01 H new ATOM 0 HH22 ARG A 25 -2.128 3.424 10.648 1.00 64.01 H new ATOM 419 N LEU A 26 3.587 4.722 5.261 1.00 11.20 N ATOM 420 CA LEU A 26 3.285 3.586 4.427 1.00 75.02 C ATOM 421 C LEU A 26 3.982 2.383 4.965 1.00 21.55 C ATOM 422 O LEU A 26 4.940 2.501 5.736 1.00 64.32 O ATOM 423 CB LEU A 26 3.635 3.724 2.923 1.00 43.01 C ATOM 424 CG LEU A 26 5.110 3.639 2.491 1.00 23.13 C ATOM 425 CD1 LEU A 26 5.162 3.280 1.034 1.00 14.21 C ATOM 426 CD2 LEU A 26 5.842 4.949 2.682 1.00 22.52 C ATOM 0 H LEU A 26 4.558 4.784 5.567 1.00 11.20 H new ATOM 0 HA LEU A 26 2.199 3.501 4.464 1.00 75.02 H new ATOM 0 HB2 LEU A 26 3.089 2.949 2.385 1.00 43.01 H new ATOM 0 HB3 LEU A 26 3.246 4.683 2.581 1.00 43.01 H new ATOM 0 HG LEU A 26 5.595 2.886 3.113 1.00 23.13 H new ATOM 0 HD11 LEU A 26 6.201 3.216 0.712 1.00 14.21 H new ATOM 0 HD12 LEU A 26 4.674 2.318 0.879 1.00 14.21 H new ATOM 0 HD13 LEU A 26 4.649 4.045 0.452 1.00 14.21 H new ATOM 0 HD21 LEU A 26 6.878 4.837 2.363 1.00 22.52 H new ATOM 0 HD22 LEU A 26 5.361 5.725 2.086 1.00 22.52 H new ATOM 0 HD23 LEU A 26 5.815 5.231 3.735 1.00 22.52 H new ATOM 438 N LYS A 27 3.518 1.240 4.584 1.00 73.01 N ATOM 439 CA LYS A 27 4.111 0.016 5.003 1.00 71.41 C ATOM 440 C LYS A 27 3.897 -1.032 3.949 1.00 3.33 C ATOM 441 O LYS A 27 2.805 -1.135 3.400 1.00 64.54 O ATOM 442 CB LYS A 27 3.506 -0.423 6.326 1.00 33.42 C ATOM 443 CG LYS A 27 4.083 -1.681 6.917 1.00 31.33 C ATOM 444 CD LYS A 27 3.561 -1.872 8.318 1.00 54.41 C ATOM 445 CE LYS A 27 4.115 -0.819 9.281 1.00 21.54 C ATOM 446 NZ LYS A 27 5.591 -0.874 9.367 1.00 33.10 N ATOM 0 H LYS A 27 2.712 1.129 3.969 1.00 73.01 H new ATOM 0 HA LYS A 27 5.183 0.158 5.144 1.00 71.41 H new ATOM 0 HB2 LYS A 27 3.628 0.385 7.047 1.00 33.42 H new ATOM 0 HB3 LYS A 27 2.435 -0.567 6.186 1.00 33.42 H new ATOM 0 HG2 LYS A 27 3.817 -2.539 6.300 1.00 31.33 H new ATOM 0 HG3 LYS A 27 5.171 -1.622 6.929 1.00 31.33 H new ATOM 0 HD2 LYS A 27 2.472 -1.820 8.310 1.00 54.41 H new ATOM 0 HD3 LYS A 27 3.830 -2.867 8.673 1.00 54.41 H new ATOM 0 HE2 LYS A 27 3.807 0.173 8.951 1.00 21.54 H new ATOM 0 HE3 LYS A 27 3.687 -0.972 10.272 1.00 21.54 H new ATOM 0 HZ1 LYS A 27 5.907 -0.380 10.226 1.00 33.10 H new ATOM 0 HZ2 LYS A 27 5.900 -1.866 9.405 1.00 33.10 H new ATOM 0 HZ3 LYS A 27 6.005 -0.414 8.531 1.00 33.10 H new ATOM 460 N ILE A 28 4.934 -1.768 3.654 1.00 22.03 N ATOM 461 CA ILE A 28 4.862 -2.863 2.714 1.00 60.31 C ATOM 462 C ILE A 28 4.870 -4.174 3.474 1.00 63.23 C ATOM 463 O ILE A 28 5.872 -4.547 4.096 1.00 51.43 O ATOM 464 CB ILE A 28 6.013 -2.828 1.649 1.00 42.11 C ATOM 465 CG1 ILE A 28 5.855 -1.612 0.723 1.00 33.32 C ATOM 466 CG2 ILE A 28 6.086 -4.119 0.835 1.00 34.15 C ATOM 467 CD1 ILE A 28 6.827 -1.583 -0.443 1.00 52.35 C ATOM 0 H ILE A 28 5.859 -1.627 4.059 1.00 22.03 H new ATOM 0 HA ILE A 28 3.931 -2.763 2.156 1.00 60.31 H new ATOM 0 HB ILE A 28 6.953 -2.738 2.193 1.00 42.11 H new ATOM 0 HG12 ILE A 28 4.837 -1.597 0.333 1.00 33.32 H new ATOM 0 HG13 ILE A 28 5.984 -0.703 1.311 1.00 33.32 H new ATOM 0 HG21 ILE A 28 6.898 -4.047 0.111 1.00 34.15 H new ATOM 0 HG22 ILE A 28 6.269 -4.961 1.503 1.00 34.15 H new ATOM 0 HG23 ILE A 28 5.143 -4.271 0.309 1.00 34.15 H new ATOM 0 HD11 ILE A 28 6.646 -0.693 -1.045 1.00 52.35 H new ATOM 0 HD12 ILE A 28 7.849 -1.564 -0.064 1.00 52.35 H new ATOM 0 HD13 ILE A 28 6.684 -2.472 -1.058 1.00 52.35 H new ATOM 479 N LEU A 29 3.756 -4.843 3.455 1.00 0.33 N ATOM 480 CA LEU A 29 3.601 -6.087 4.146 1.00 2.02 C ATOM 481 C LEU A 29 3.574 -7.194 3.090 1.00 51.15 C ATOM 482 O LEU A 29 2.613 -7.314 2.309 1.00 72.14 O ATOM 483 CB LEU A 29 2.281 -6.024 4.965 1.00 24.20 C ATOM 484 CG LEU A 29 2.017 -7.089 6.056 1.00 23.41 C ATOM 485 CD1 LEU A 29 0.741 -6.741 6.799 1.00 72.21 C ATOM 486 CD2 LEU A 29 1.890 -8.478 5.479 1.00 62.32 C ATOM 0 H LEU A 29 2.922 -4.537 2.954 1.00 0.33 H new ATOM 0 HA LEU A 29 4.417 -6.287 4.841 1.00 2.02 H new ATOM 0 HB2 LEU A 29 2.239 -5.046 5.444 1.00 24.20 H new ATOM 0 HB3 LEU A 29 1.453 -6.068 4.257 1.00 24.20 H new ATOM 0 HG LEU A 29 2.872 -7.086 6.733 1.00 23.41 H new ATOM 0 HD11 LEU A 29 0.552 -7.490 7.568 1.00 72.21 H new ATOM 0 HD12 LEU A 29 0.847 -5.761 7.264 1.00 72.21 H new ATOM 0 HD13 LEU A 29 -0.094 -6.722 6.099 1.00 72.21 H new ATOM 0 HD21 LEU A 29 1.705 -9.190 6.283 1.00 62.32 H new ATOM 0 HD22 LEU A 29 1.060 -8.504 4.773 1.00 62.32 H new ATOM 0 HD23 LEU A 29 2.813 -8.744 4.964 1.00 62.32 H new ATOM 498 N ASN A 30 4.618 -7.980 3.046 1.00 61.22 N ATOM 499 CA ASN A 30 4.736 -9.022 2.042 1.00 53.11 C ATOM 500 C ASN A 30 4.061 -10.301 2.493 1.00 0.12 C ATOM 501 O ASN A 30 4.561 -11.022 3.359 1.00 11.14 O ATOM 502 CB ASN A 30 6.205 -9.295 1.670 1.00 14.43 C ATOM 503 CG ASN A 30 6.915 -8.103 1.061 1.00 75.45 C ATOM 504 OD1 ASN A 30 7.477 -7.272 1.774 1.00 52.23 O ATOM 505 ND2 ASN A 30 6.931 -8.022 -0.249 1.00 50.34 N ATOM 0 H ASN A 30 5.405 -7.923 3.693 1.00 61.22 H new ATOM 0 HA ASN A 30 4.226 -8.659 1.150 1.00 53.11 H new ATOM 0 HB2 ASN A 30 6.744 -9.609 2.564 1.00 14.43 H new ATOM 0 HB3 ASN A 30 6.243 -10.127 0.967 1.00 14.43 H new ATOM 0 HD21 ASN A 30 7.420 -7.253 -0.706 1.00 50.34 H new ATOM 0 HD22 ASN A 30 6.454 -8.729 -0.810 1.00 50.34 H new ATOM 512 N THR A 31 2.916 -10.550 1.932 1.00 45.32 N ATOM 513 CA THR A 31 2.160 -11.746 2.193 1.00 11.02 C ATOM 514 C THR A 31 2.391 -12.751 1.081 1.00 73.02 C ATOM 515 O THR A 31 2.371 -12.386 -0.079 1.00 15.32 O ATOM 516 CB THR A 31 0.672 -11.406 2.274 1.00 1.41 C ATOM 517 OG1 THR A 31 0.390 -10.311 1.376 1.00 14.20 O ATOM 518 CG2 THR A 31 0.247 -11.052 3.678 1.00 42.52 C ATOM 0 H THR A 31 2.470 -9.918 1.267 1.00 45.32 H new ATOM 0 HA THR A 31 2.485 -12.176 3.140 1.00 11.02 H new ATOM 0 HB THR A 31 0.103 -12.289 1.981 1.00 1.41 H new ATOM 0 HG1 THR A 31 0.606 -9.463 1.817 1.00 14.20 H new ATOM 0 HG21 THR A 31 -0.817 -10.818 3.688 1.00 42.52 H new ATOM 0 HG22 THR A 31 0.439 -11.896 4.340 1.00 42.52 H new ATOM 0 HG23 THR A 31 0.812 -10.186 4.022 1.00 42.52 H new ATOM 526 N PRO A 32 2.620 -14.023 1.412 1.00 13.35 N ATOM 527 CA PRO A 32 2.851 -15.058 0.397 1.00 20.44 C ATOM 528 C PRO A 32 1.585 -15.337 -0.417 1.00 75.25 C ATOM 529 O PRO A 32 1.640 -15.627 -1.604 1.00 5.23 O ATOM 530 CB PRO A 32 3.260 -16.289 1.222 1.00 30.32 C ATOM 531 CG PRO A 32 2.696 -16.049 2.588 1.00 33.32 C ATOM 532 CD PRO A 32 2.699 -14.560 2.792 1.00 52.24 C ATOM 0 HA PRO A 32 3.605 -14.766 -0.334 1.00 20.44 H new ATOM 0 HB2 PRO A 32 2.862 -17.205 0.787 1.00 30.32 H new ATOM 0 HB3 PRO A 32 4.344 -16.398 1.257 1.00 30.32 H new ATOM 0 HG2 PRO A 32 1.685 -16.450 2.667 1.00 33.32 H new ATOM 0 HG3 PRO A 32 3.297 -16.547 3.349 1.00 33.32 H new ATOM 0 HD2 PRO A 32 1.853 -14.236 3.398 1.00 52.24 H new ATOM 0 HD3 PRO A 32 3.603 -14.226 3.302 1.00 52.24 H new ATOM 540 N ASN A 33 0.459 -15.207 0.243 1.00 73.42 N ATOM 541 CA ASN A 33 -0.862 -15.436 -0.344 1.00 74.43 C ATOM 542 C ASN A 33 -1.281 -14.272 -1.253 1.00 44.05 C ATOM 543 O ASN A 33 -2.119 -14.439 -2.139 1.00 55.12 O ATOM 544 CB ASN A 33 -1.875 -15.633 0.780 1.00 31.34 C ATOM 545 CG ASN A 33 -1.862 -14.457 1.715 1.00 53.01 C ATOM 546 OD1 ASN A 33 -1.075 -14.414 2.648 1.00 15.15 O ATOM 547 ND2 ASN A 33 -2.713 -13.516 1.497 1.00 10.03 N ATOM 0 H ASN A 33 0.423 -14.934 1.225 1.00 73.42 H new ATOM 0 HA ASN A 33 -0.823 -16.331 -0.965 1.00 74.43 H new ATOM 0 HB2 ASN A 33 -2.873 -15.759 0.360 1.00 31.34 H new ATOM 0 HB3 ASN A 33 -1.643 -16.545 1.330 1.00 31.34 H new ATOM 0 HD21 ASN A 33 -2.744 -12.703 2.113 1.00 10.03 H new ATOM 0 HD22 ASN A 33 -3.357 -13.583 0.709 1.00 10.03 H new ATOM 554 N CYS A 34 -0.710 -13.102 -1.031 1.00 12.11 N ATOM 555 CA CYS A 34 -0.976 -11.968 -1.898 1.00 51.23 C ATOM 556 C CYS A 34 0.276 -11.634 -2.715 1.00 55.24 C ATOM 557 O CYS A 34 0.437 -12.129 -3.829 1.00 72.11 O ATOM 558 CB CYS A 34 -1.399 -10.729 -1.076 1.00 54.53 C ATOM 559 SG CYS A 34 -2.865 -10.939 -0.045 1.00 11.12 S ATOM 0 H CYS A 34 -0.064 -12.912 -0.264 1.00 12.11 H new ATOM 0 HA CYS A 34 -1.793 -12.236 -2.568 1.00 51.23 H new ATOM 0 HB2 CYS A 34 -0.566 -10.438 -0.436 1.00 54.53 H new ATOM 0 HB3 CYS A 34 -1.576 -9.902 -1.764 1.00 54.53 H new ATOM 0 HG CYS A 34 -3.234 -9.784 0.424 1.00 11.12 H new ATOM 564 N ALA A 35 1.169 -10.859 -2.120 1.00 0.51 N ATOM 565 CA ALA A 35 2.424 -10.405 -2.713 1.00 73.33 C ATOM 566 C ALA A 35 3.013 -9.403 -1.775 1.00 74.42 C ATOM 567 O ALA A 35 3.878 -9.718 -0.959 1.00 54.40 O ATOM 568 CB ALA A 35 2.225 -9.778 -4.105 1.00 43.40 C ATOM 0 H ALA A 35 1.036 -10.513 -1.170 1.00 0.51 H new ATOM 0 HA ALA A 35 3.086 -11.259 -2.858 1.00 73.33 H new ATOM 0 HB1 ALA A 35 3.189 -9.457 -4.501 1.00 43.40 H new ATOM 0 HB2 ALA A 35 1.784 -10.515 -4.776 1.00 43.40 H new ATOM 0 HB3 ALA A 35 1.561 -8.917 -4.025 1.00 43.40 H new ATOM 574 N LEU A 36 2.497 -8.219 -1.846 1.00 62.13 N ATOM 575 CA LEU A 36 2.869 -7.150 -0.997 1.00 74.31 C ATOM 576 C LEU A 36 1.768 -6.151 -0.899 1.00 32.13 C ATOM 577 O LEU A 36 1.357 -5.558 -1.886 1.00 21.04 O ATOM 578 CB LEU A 36 4.223 -6.501 -1.339 1.00 40.23 C ATOM 579 CG LEU A 36 4.559 -6.239 -2.798 1.00 43.21 C ATOM 580 CD1 LEU A 36 5.584 -5.137 -2.866 1.00 61.22 C ATOM 581 CD2 LEU A 36 5.186 -7.483 -3.413 1.00 34.20 C ATOM 0 H LEU A 36 1.778 -7.967 -2.525 1.00 62.13 H new ATOM 0 HA LEU A 36 3.029 -7.588 -0.012 1.00 74.31 H new ATOM 0 HB2 LEU A 36 4.276 -5.549 -0.812 1.00 40.23 H new ATOM 0 HB3 LEU A 36 5.007 -7.137 -0.928 1.00 40.23 H new ATOM 0 HG LEU A 36 3.648 -5.969 -3.332 1.00 43.21 H new ATOM 0 HD11 LEU A 36 5.835 -4.938 -3.908 1.00 61.22 H new ATOM 0 HD12 LEU A 36 5.178 -4.234 -2.411 1.00 61.22 H new ATOM 0 HD13 LEU A 36 6.482 -5.441 -2.328 1.00 61.22 H new ATOM 0 HD21 LEU A 36 5.425 -7.291 -4.459 1.00 34.20 H new ATOM 0 HD22 LEU A 36 6.098 -7.736 -2.873 1.00 34.20 H new ATOM 0 HD23 LEU A 36 4.484 -8.314 -3.348 1.00 34.20 H new ATOM 593 N GLN A 37 1.270 -6.018 0.285 1.00 63.44 N ATOM 594 CA GLN A 37 0.201 -5.124 0.582 1.00 1.13 C ATOM 595 C GLN A 37 0.809 -3.879 1.102 1.00 51.04 C ATOM 596 O GLN A 37 1.649 -3.929 2.001 1.00 45.05 O ATOM 597 CB GLN A 37 -0.662 -5.730 1.652 1.00 3.45 C ATOM 598 CG GLN A 37 -1.222 -7.076 1.284 1.00 12.14 C ATOM 599 CD GLN A 37 -1.924 -7.705 2.437 1.00 64.13 C ATOM 600 OE1 GLN A 37 -2.480 -7.024 3.286 1.00 55.33 O ATOM 601 NE2 GLN A 37 -1.894 -9.003 2.490 1.00 42.30 N ATOM 0 H GLN A 37 1.604 -6.542 1.094 1.00 63.44 H new ATOM 0 HA GLN A 37 -0.406 -4.928 -0.302 1.00 1.13 H new ATOM 0 HB2 GLN A 37 -0.077 -5.827 2.567 1.00 3.45 H new ATOM 0 HB3 GLN A 37 -1.486 -5.051 1.871 1.00 3.45 H new ATOM 0 HG2 GLN A 37 -1.914 -6.968 0.449 1.00 12.14 H new ATOM 0 HG3 GLN A 37 -0.416 -7.728 0.947 1.00 12.14 H new ATOM 0 HE21 GLN A 37 -1.418 -9.532 1.759 1.00 42.30 H new ATOM 0 HE22 GLN A 37 -2.346 -9.492 3.262 1.00 42.30 H new ATOM 610 N ILE A 38 0.435 -2.790 0.558 1.00 2.33 N ATOM 611 CA ILE A 38 1.014 -1.557 0.946 1.00 3.13 C ATOM 612 C ILE A 38 -0.089 -0.687 1.464 1.00 23.43 C ATOM 613 O ILE A 38 -1.207 -0.798 1.007 1.00 23.45 O ATOM 614 CB ILE A 38 1.666 -0.880 -0.262 1.00 41.21 C ATOM 615 CG1 ILE A 38 2.489 -1.903 -1.046 1.00 64.21 C ATOM 616 CG2 ILE A 38 2.568 0.260 0.209 1.00 22.24 C ATOM 617 CD1 ILE A 38 3.126 -1.348 -2.276 1.00 51.54 C ATOM 0 H ILE A 38 -0.279 -2.721 -0.167 1.00 2.33 H new ATOM 0 HA ILE A 38 1.777 -1.719 1.707 1.00 3.13 H new ATOM 0 HB ILE A 38 0.888 -0.476 -0.910 1.00 41.21 H new ATOM 0 HG12 ILE A 38 3.266 -2.306 -0.396 1.00 64.21 H new ATOM 0 HG13 ILE A 38 1.844 -2.736 -1.326 1.00 64.21 H new ATOM 0 HG21 ILE A 38 3.030 0.739 -0.654 1.00 22.24 H new ATOM 0 HG22 ILE A 38 1.974 0.992 0.755 1.00 22.24 H new ATOM 0 HG23 ILE A 38 3.345 -0.137 0.863 1.00 22.24 H new ATOM 0 HD11 ILE A 38 3.692 -2.132 -2.778 1.00 51.54 H new ATOM 0 HD12 ILE A 38 2.354 -0.971 -2.947 1.00 51.54 H new ATOM 0 HD13 ILE A 38 3.798 -0.534 -2.002 1.00 51.54 H new ATOM 629 N VAL A 39 0.201 0.152 2.409 1.00 61.44 N ATOM 630 CA VAL A 39 -0.816 1.010 2.989 1.00 13.33 C ATOM 631 C VAL A 39 -0.359 2.449 2.978 1.00 0.51 C ATOM 632 O VAL A 39 0.799 2.715 3.204 1.00 3.52 O ATOM 633 CB VAL A 39 -1.200 0.574 4.433 1.00 2.44 C ATOM 634 CG1 VAL A 39 -1.837 -0.816 4.433 1.00 35.12 C ATOM 635 CG2 VAL A 39 0.013 0.598 5.359 1.00 65.50 C ATOM 0 H VAL A 39 1.134 0.270 2.805 1.00 61.44 H new ATOM 0 HA VAL A 39 -1.710 0.913 2.373 1.00 13.33 H new ATOM 0 HB VAL A 39 -1.930 1.291 4.808 1.00 2.44 H new ATOM 0 HG11 VAL A 39 -2.096 -1.097 5.454 1.00 35.12 H new ATOM 0 HG12 VAL A 39 -2.738 -0.803 3.820 1.00 35.12 H new ATOM 0 HG13 VAL A 39 -1.131 -1.540 4.025 1.00 35.12 H new ATOM 0 HG21 VAL A 39 -0.287 0.289 6.360 1.00 65.50 H new ATOM 0 HG22 VAL A 39 0.773 -0.086 4.981 1.00 65.50 H new ATOM 0 HG23 VAL A 39 0.421 1.608 5.398 1.00 65.50 H new ATOM 645 N ALA A 40 -1.252 3.353 2.686 1.00 41.02 N ATOM 646 CA ALA A 40 -0.933 4.765 2.637 1.00 24.41 C ATOM 647 C ALA A 40 -1.902 5.563 3.433 1.00 40.24 C ATOM 648 O ALA A 40 -3.081 5.591 3.107 1.00 13.31 O ATOM 649 CB ALA A 40 -1.005 5.272 1.208 1.00 2.42 C ATOM 0 H ALA A 40 -2.226 3.138 2.474 1.00 41.02 H new ATOM 0 HA ALA A 40 0.072 4.879 3.044 1.00 24.41 H new ATOM 0 HB1 ALA A 40 -0.763 6.335 1.186 1.00 2.42 H new ATOM 0 HB2 ALA A 40 -0.292 4.725 0.591 1.00 2.42 H new ATOM 0 HB3 ALA A 40 -2.012 5.121 0.819 1.00 2.42 H new ATOM 655 N ARG A 41 -1.447 6.205 4.477 1.00 4.25 N ATOM 656 CA ARG A 41 -2.309 7.143 5.139 1.00 71.12 C ATOM 657 C ARG A 41 -1.979 8.496 4.641 1.00 41.14 C ATOM 658 O ARG A 41 -0.843 8.952 4.762 1.00 14.51 O ATOM 659 CB ARG A 41 -2.289 7.077 6.671 1.00 0.53 C ATOM 660 CG ARG A 41 -3.209 8.110 7.297 1.00 51.12 C ATOM 661 CD ARG A 41 -3.567 7.805 8.750 1.00 1.30 C ATOM 662 NE ARG A 41 -2.428 7.819 9.674 1.00 12.13 N ATOM 663 CZ ARG A 41 -2.545 7.644 11.010 1.00 20.24 C ATOM 664 NH1 ARG A 41 -3.739 7.420 11.561 1.00 34.05 N ATOM 665 NH2 ARG A 41 -1.481 7.698 11.783 1.00 40.42 N ATOM 0 H ARG A 41 -0.514 6.100 4.876 1.00 4.25 H new ATOM 0 HA ARG A 41 -3.336 6.875 4.892 1.00 71.12 H new ATOM 0 HB2 ARG A 41 -2.589 6.080 6.995 1.00 0.53 H new ATOM 0 HB3 ARG A 41 -1.271 7.235 7.027 1.00 0.53 H new ATOM 0 HG2 ARG A 41 -2.732 9.089 7.246 1.00 51.12 H new ATOM 0 HG3 ARG A 41 -4.126 8.172 6.710 1.00 51.12 H new ATOM 0 HD2 ARG A 41 -4.303 8.533 9.090 1.00 1.30 H new ATOM 0 HD3 ARG A 41 -4.043 6.826 8.795 1.00 1.30 H new ATOM 0 HE ARG A 41 -1.496 7.969 9.288 1.00 12.13 H new ATOM 0 HH11 ARG A 41 -4.572 7.380 10.974 1.00 34.05 H new ATOM 0 HH12 ARG A 41 -3.819 7.289 12.569 1.00 34.05 H new ATOM 0 HH21 ARG A 41 -0.563 7.873 11.375 1.00 40.42 H new ATOM 0 HH22 ARG A 41 -1.575 7.565 12.790 1.00 40.42 H new ATOM 679 N LEU A 42 -2.947 9.114 4.053 1.00 0.41 N ATOM 680 CA LEU A 42 -2.760 10.398 3.426 1.00 74.33 C ATOM 681 C LEU A 42 -2.568 11.477 4.459 1.00 71.11 C ATOM 682 O LEU A 42 -3.244 11.489 5.475 1.00 0.41 O ATOM 683 CB LEU A 42 -3.938 10.753 2.511 1.00 73.32 C ATOM 684 CG LEU A 42 -4.301 9.740 1.396 1.00 34.31 C ATOM 685 CD1 LEU A 42 -5.104 10.373 0.271 1.00 42.12 C ATOM 686 CD2 LEU A 42 -3.104 8.958 0.866 1.00 11.35 C ATOM 0 H LEU A 42 -3.897 8.750 3.988 1.00 0.41 H new ATOM 0 HA LEU A 42 -1.860 10.331 2.814 1.00 74.33 H new ATOM 0 HB2 LEU A 42 -4.819 10.897 3.136 1.00 73.32 H new ATOM 0 HB3 LEU A 42 -3.722 11.711 2.039 1.00 73.32 H new ATOM 0 HG LEU A 42 -4.947 9.007 1.880 1.00 34.31 H new ATOM 0 HD11 LEU A 42 -5.331 9.619 -0.483 1.00 42.12 H new ATOM 0 HD12 LEU A 42 -6.034 10.778 0.671 1.00 42.12 H new ATOM 0 HD13 LEU A 42 -4.524 11.176 -0.183 1.00 42.12 H new ATOM 0 HD21 LEU A 42 -3.435 8.269 0.089 1.00 11.35 H new ATOM 0 HD22 LEU A 42 -2.372 9.651 0.450 1.00 11.35 H new ATOM 0 HD23 LEU A 42 -2.648 8.395 1.680 1.00 11.35 H new ATOM 698 N LYS A 43 -1.649 12.371 4.192 1.00 75.33 N ATOM 699 CA LYS A 43 -1.349 13.479 5.093 1.00 42.34 C ATOM 700 C LYS A 43 -2.532 14.430 5.216 1.00 71.03 C ATOM 701 O LYS A 43 -2.844 14.915 6.305 1.00 40.42 O ATOM 702 CB LYS A 43 -0.148 14.256 4.580 1.00 43.51 C ATOM 703 CG LYS A 43 1.108 13.484 4.482 1.00 23.04 C ATOM 704 CD LYS A 43 2.191 14.364 3.934 1.00 70.21 C ATOM 705 CE LYS A 43 3.500 13.688 4.048 1.00 14.01 C ATOM 706 NZ LYS A 43 4.596 14.513 3.515 1.00 64.13 N ATOM 0 H LYS A 43 -1.081 12.360 3.345 1.00 75.33 H new ATOM 0 HA LYS A 43 -1.133 13.056 6.074 1.00 42.34 H new ATOM 0 HB2 LYS A 43 -0.388 14.655 3.594 1.00 43.51 H new ATOM 0 HB3 LYS A 43 0.020 15.109 5.237 1.00 43.51 H new ATOM 0 HG2 LYS A 43 1.393 13.106 5.464 1.00 23.04 H new ATOM 0 HG3 LYS A 43 0.966 12.618 3.836 1.00 23.04 H new ATOM 0 HD2 LYS A 43 1.985 14.601 2.890 1.00 70.21 H new ATOM 0 HD3 LYS A 43 2.212 15.309 4.477 1.00 70.21 H new ATOM 0 HE2 LYS A 43 3.698 13.455 5.094 1.00 14.01 H new ATOM 0 HE3 LYS A 43 3.466 12.740 3.511 1.00 14.01 H new ATOM 0 HZ1 LYS A 43 5.498 14.008 3.630 1.00 64.13 H new ATOM 0 HZ2 LYS A 43 4.430 14.700 2.505 1.00 64.13 H new ATOM 0 HZ3 LYS A 43 4.635 15.414 4.032 1.00 64.13 H new ATOM 720 N ASN A 44 -3.188 14.687 4.108 1.00 22.30 N ATOM 721 CA ASN A 44 -4.298 15.625 4.102 1.00 72.54 C ATOM 722 C ASN A 44 -5.625 14.901 4.236 1.00 13.33 C ATOM 723 O ASN A 44 -6.473 15.288 5.040 1.00 14.25 O ATOM 724 CB ASN A 44 -4.267 16.495 2.841 1.00 52.42 C ATOM 725 CG ASN A 44 -5.318 17.590 2.841 1.00 73.33 C ATOM 726 OD1 ASN A 44 -5.084 18.688 3.351 1.00 73.30 O ATOM 727 ND2 ASN A 44 -6.445 17.333 2.250 1.00 73.15 N ATOM 0 H ASN A 44 -2.978 14.266 3.203 1.00 22.30 H new ATOM 0 HA ASN A 44 -4.191 16.281 4.966 1.00 72.54 H new ATOM 0 HB2 ASN A 44 -3.280 16.948 2.745 1.00 52.42 H new ATOM 0 HB3 ASN A 44 -4.413 15.861 1.967 1.00 52.42 H new ATOM 0 HD21 ASN A 44 -7.169 18.050 2.198 1.00 73.15 H new ATOM 0 HD22 ASN A 44 -6.607 16.414 1.838 1.00 73.15 H new ATOM 734 N ASN A 45 -5.807 13.839 3.450 1.00 32.01 N ATOM 735 CA ASN A 45 -7.043 13.056 3.500 1.00 51.33 C ATOM 736 C ASN A 45 -7.184 12.327 4.835 1.00 60.13 C ATOM 737 O ASN A 45 -8.292 12.079 5.301 1.00 44.10 O ATOM 738 CB ASN A 45 -7.140 12.086 2.312 1.00 54.02 C ATOM 739 CG ASN A 45 -8.415 11.246 2.275 1.00 4.43 C ATOM 740 OD1 ASN A 45 -9.462 11.659 2.743 1.00 42.05 O ATOM 741 ND2 ASN A 45 -8.327 10.061 1.694 1.00 32.53 N ATOM 0 H ASN A 45 -5.120 13.503 2.776 1.00 32.01 H new ATOM 0 HA ASN A 45 -7.878 13.752 3.419 1.00 51.33 H new ATOM 0 HB2 ASN A 45 -7.072 12.658 1.387 1.00 54.02 H new ATOM 0 HB3 ASN A 45 -6.281 11.416 2.337 1.00 54.02 H new ATOM 0 HD21 ASN A 45 -9.151 9.463 1.628 1.00 32.53 H new ATOM 0 HD22 ASN A 45 -7.435 9.745 1.312 1.00 32.53 H new ATOM 748 N ASN A 46 -6.034 11.990 5.451 1.00 50.44 N ATOM 749 CA ASN A 46 -5.983 11.318 6.778 1.00 43.04 C ATOM 750 C ASN A 46 -6.533 9.888 6.699 1.00 75.12 C ATOM 751 O ASN A 46 -6.656 9.182 7.690 1.00 62.21 O ATOM 752 CB ASN A 46 -6.698 12.202 7.852 1.00 44.52 C ATOM 753 CG ASN A 46 -6.751 11.609 9.252 1.00 52.25 C ATOM 754 OD1 ASN A 46 -5.839 11.780 10.049 1.00 60.33 O ATOM 755 ND2 ASN A 46 -7.844 10.961 9.577 1.00 72.44 N ATOM 0 H ASN A 46 -5.114 12.172 5.050 1.00 50.44 H new ATOM 0 HA ASN A 46 -4.944 11.215 7.091 1.00 43.04 H new ATOM 0 HB2 ASN A 46 -6.190 13.165 7.902 1.00 44.52 H new ATOM 0 HB3 ASN A 46 -7.717 12.396 7.519 1.00 44.52 H new ATOM 0 HD21 ASN A 46 -7.952 10.583 10.518 1.00 72.44 H new ATOM 0 HD22 ASN A 46 -8.586 10.836 8.889 1.00 72.44 H new ATOM 762 N ARG A 47 -6.791 9.442 5.504 1.00 72.03 N ATOM 763 CA ARG A 47 -7.330 8.124 5.319 1.00 3.55 C ATOM 764 C ARG A 47 -6.291 7.227 4.763 1.00 32.23 C ATOM 765 O ARG A 47 -5.378 7.681 4.068 1.00 40.52 O ATOM 766 CB ARG A 47 -8.568 8.119 4.449 1.00 43.44 C ATOM 767 CG ARG A 47 -9.711 8.931 5.008 1.00 40.33 C ATOM 768 CD ARG A 47 -10.929 8.835 4.128 1.00 1.44 C ATOM 769 NE ARG A 47 -12.017 9.673 4.621 1.00 1.34 N ATOM 770 CZ ARG A 47 -13.288 9.601 4.206 1.00 23.45 C ATOM 771 NH1 ARG A 47 -13.660 8.677 3.311 1.00 14.14 N ATOM 772 NH2 ARG A 47 -14.187 10.450 4.689 1.00 32.24 N ATOM 0 H ARG A 47 -6.638 9.969 4.644 1.00 72.03 H new ATOM 0 HA ARG A 47 -7.638 7.756 6.298 1.00 3.55 H new ATOM 0 HB2 ARG A 47 -8.309 8.505 3.463 1.00 43.44 H new ATOM 0 HB3 ARG A 47 -8.899 7.090 4.311 1.00 43.44 H new ATOM 0 HG2 ARG A 47 -9.955 8.579 6.010 1.00 40.33 H new ATOM 0 HG3 ARG A 47 -9.408 9.974 5.102 1.00 40.33 H new ATOM 0 HD2 ARG A 47 -10.669 9.135 3.113 1.00 1.44 H new ATOM 0 HD3 ARG A 47 -11.262 7.798 4.078 1.00 1.44 H new ATOM 0 HE ARG A 47 -11.793 10.366 5.335 1.00 1.34 H new ATOM 0 HH11 ARG A 47 -12.973 8.021 2.940 1.00 14.14 H new ATOM 0 HH12 ARG A 47 -14.630 8.629 3.000 1.00 14.14 H new ATOM 0 HH21 ARG A 47 -13.908 11.153 5.373 1.00 32.24 H new ATOM 0 HH22 ARG A 47 -15.156 10.399 4.376 1.00 32.24 H new ATOM 786 N GLN A 48 -6.401 5.983 5.080 1.00 1.25 N ATOM 787 CA GLN A 48 -5.475 5.016 4.675 1.00 65.20 C ATOM 788 C GLN A 48 -6.062 4.059 3.670 1.00 63.32 C ATOM 789 O GLN A 48 -7.125 3.471 3.891 1.00 73.12 O ATOM 790 CB GLN A 48 -4.892 4.323 5.893 1.00 50.24 C ATOM 791 CG GLN A 48 -4.113 3.076 5.590 1.00 51.53 C ATOM 792 CD GLN A 48 -3.245 2.635 6.753 1.00 62.30 C ATOM 793 OE1 GLN A 48 -2.754 3.457 7.534 1.00 1.11 O ATOM 794 NE2 GLN A 48 -3.062 1.351 6.891 1.00 71.41 N ATOM 0 H GLN A 48 -7.165 5.613 5.645 1.00 1.25 H new ATOM 0 HA GLN A 48 -4.655 5.508 4.153 1.00 65.20 H new ATOM 0 HB2 GLN A 48 -4.242 5.024 6.417 1.00 50.24 H new ATOM 0 HB3 GLN A 48 -5.704 4.071 6.575 1.00 50.24 H new ATOM 0 HG2 GLN A 48 -4.804 2.274 5.332 1.00 51.53 H new ATOM 0 HG3 GLN A 48 -3.484 3.248 4.716 1.00 51.53 H new ATOM 0 HE21 GLN A 48 -3.483 0.702 6.227 1.00 71.41 H new ATOM 0 HE22 GLN A 48 -2.498 0.996 7.663 1.00 71.41 H new ATOM 803 N VAL A 49 -5.380 3.943 2.562 1.00 2.21 N ATOM 804 CA VAL A 49 -5.747 3.051 1.492 1.00 73.10 C ATOM 805 C VAL A 49 -4.586 2.138 1.165 1.00 72.14 C ATOM 806 O VAL A 49 -3.430 2.502 1.371 1.00 3.31 O ATOM 807 CB VAL A 49 -6.163 3.819 0.195 1.00 4.10 C ATOM 808 CG1 VAL A 49 -7.431 4.613 0.415 1.00 63.02 C ATOM 809 CG2 VAL A 49 -5.043 4.743 -0.279 1.00 4.12 C ATOM 0 H VAL A 49 -4.533 4.479 2.373 1.00 2.21 H new ATOM 0 HA VAL A 49 -6.606 2.475 1.836 1.00 73.10 H new ATOM 0 HB VAL A 49 -6.350 3.075 -0.579 1.00 4.10 H new ATOM 0 HG11 VAL A 49 -7.696 5.137 -0.503 1.00 63.02 H new ATOM 0 HG12 VAL A 49 -8.240 3.937 0.694 1.00 63.02 H new ATOM 0 HG13 VAL A 49 -7.272 5.338 1.213 1.00 63.02 H new ATOM 0 HG21 VAL A 49 -5.359 5.264 -1.182 1.00 4.12 H new ATOM 0 HG22 VAL A 49 -4.818 5.471 0.500 1.00 4.12 H new ATOM 0 HG23 VAL A 49 -4.151 4.154 -0.494 1.00 4.12 H new ATOM 819 N CYS A 50 -4.891 0.961 0.723 1.00 2.34 N ATOM 820 CA CYS A 50 -3.893 0.034 0.233 1.00 32.41 C ATOM 821 C CYS A 50 -3.319 0.553 -1.081 1.00 60.10 C ATOM 822 O CYS A 50 -4.060 0.967 -1.954 1.00 31.33 O ATOM 823 CB CYS A 50 -4.508 -1.362 0.054 1.00 1.22 C ATOM 824 SG CYS A 50 -5.035 -2.151 1.629 1.00 50.13 S ATOM 0 H CYS A 50 -5.845 0.602 0.687 1.00 2.34 H new ATOM 0 HA CYS A 50 -3.084 -0.047 0.959 1.00 32.41 H new ATOM 0 HB2 CYS A 50 -5.370 -1.286 -0.609 1.00 1.22 H new ATOM 0 HB3 CYS A 50 -3.782 -2.008 -0.439 1.00 1.22 H new ATOM 829 N ILE A 51 -2.012 0.551 -1.211 1.00 62.11 N ATOM 830 CA ILE A 51 -1.377 1.080 -2.408 1.00 42.22 C ATOM 831 C ILE A 51 -1.041 -0.066 -3.338 1.00 31.52 C ATOM 832 O ILE A 51 -0.663 -1.147 -2.884 1.00 41.03 O ATOM 833 CB ILE A 51 -0.040 1.818 -2.127 1.00 41.44 C ATOM 834 CG1 ILE A 51 -0.116 2.725 -0.912 1.00 62.35 C ATOM 835 CG2 ILE A 51 0.323 2.656 -3.345 1.00 41.45 C ATOM 836 CD1 ILE A 51 1.213 3.417 -0.610 1.00 21.24 C ATOM 0 H ILE A 51 -1.365 0.192 -0.509 1.00 62.11 H new ATOM 0 HA ILE A 51 -2.087 1.788 -2.835 1.00 42.22 H new ATOM 0 HB ILE A 51 0.717 1.061 -1.924 1.00 41.44 H new ATOM 0 HG12 ILE A 51 -0.886 3.480 -1.074 1.00 62.35 H new ATOM 0 HG13 ILE A 51 -0.422 2.140 -0.045 1.00 62.35 H new ATOM 0 HG21 ILE A 51 1.261 3.180 -3.160 1.00 41.45 H new ATOM 0 HG22 ILE A 51 0.435 2.007 -4.213 1.00 41.45 H new ATOM 0 HG23 ILE A 51 -0.467 3.383 -3.535 1.00 41.45 H new ATOM 0 HD11 ILE A 51 1.101 4.053 0.268 1.00 21.24 H new ATOM 0 HD12 ILE A 51 1.979 2.666 -0.419 1.00 21.24 H new ATOM 0 HD13 ILE A 51 1.508 4.027 -1.464 1.00 21.24 H new ATOM 848 N ASP A 52 -1.181 0.173 -4.614 1.00 41.34 N ATOM 849 CA ASP A 52 -0.830 -0.796 -5.646 1.00 23.41 C ATOM 850 C ASP A 52 0.707 -0.903 -5.728 1.00 75.12 C ATOM 851 O ASP A 52 1.394 0.114 -5.894 1.00 61.34 O ATOM 852 CB ASP A 52 -1.399 -0.313 -6.985 1.00 12.23 C ATOM 853 CG ASP A 52 -1.078 -1.211 -8.153 1.00 11.10 C ATOM 854 OD1 ASP A 52 0.009 -1.083 -8.721 1.00 63.33 O ATOM 855 OD2 ASP A 52 -1.941 -2.021 -8.548 1.00 5.13 O ATOM 0 H ASP A 52 -1.545 1.052 -4.982 1.00 41.34 H new ATOM 0 HA ASP A 52 -1.244 -1.776 -5.410 1.00 23.41 H new ATOM 0 HB2 ASP A 52 -2.482 -0.224 -6.896 1.00 12.23 H new ATOM 0 HB3 ASP A 52 -1.013 0.685 -7.192 1.00 12.23 H new ATOM 860 N PRO A 53 1.268 -2.125 -5.618 1.00 15.40 N ATOM 861 CA PRO A 53 2.724 -2.331 -5.587 1.00 54.33 C ATOM 862 C PRO A 53 3.443 -2.170 -6.939 1.00 53.21 C ATOM 863 O PRO A 53 4.655 -2.412 -7.036 1.00 34.52 O ATOM 864 CB PRO A 53 2.877 -3.756 -5.061 1.00 65.13 C ATOM 865 CG PRO A 53 1.629 -4.452 -5.490 1.00 1.34 C ATOM 866 CD PRO A 53 0.533 -3.407 -5.490 1.00 25.33 C ATOM 0 HA PRO A 53 3.194 -1.565 -4.970 1.00 54.33 H new ATOM 0 HB2 PRO A 53 3.762 -4.238 -5.475 1.00 65.13 H new ATOM 0 HB3 PRO A 53 2.985 -3.769 -3.976 1.00 65.13 H new ATOM 0 HG2 PRO A 53 1.749 -4.888 -6.482 1.00 1.34 H new ATOM 0 HG3 PRO A 53 1.387 -5.269 -4.810 1.00 1.34 H new ATOM 0 HD2 PRO A 53 -0.161 -3.555 -6.317 1.00 25.33 H new ATOM 0 HD3 PRO A 53 -0.054 -3.442 -4.572 1.00 25.33 H new ATOM 874 N LYS A 54 2.735 -1.766 -7.973 1.00 42.45 N ATOM 875 CA LYS A 54 3.393 -1.564 -9.246 1.00 30.02 C ATOM 876 C LYS A 54 3.963 -0.166 -9.357 1.00 40.25 C ATOM 877 O LYS A 54 4.755 0.117 -10.276 1.00 3.34 O ATOM 878 CB LYS A 54 2.487 -1.889 -10.428 1.00 35.04 C ATOM 879 CG LYS A 54 2.060 -3.346 -10.490 1.00 2.44 C ATOM 880 CD LYS A 54 1.162 -3.627 -11.685 1.00 12.10 C ATOM 881 CE LYS A 54 -0.118 -2.814 -11.626 1.00 32.11 C ATOM 882 NZ LYS A 54 -1.020 -3.113 -12.750 1.00 40.34 N ATOM 0 H LYS A 54 1.733 -1.576 -7.961 1.00 42.45 H new ATOM 0 HA LYS A 54 4.224 -2.269 -9.284 1.00 30.02 H new ATOM 0 HB2 LYS A 54 1.598 -1.261 -10.376 1.00 35.04 H new ATOM 0 HB3 LYS A 54 3.005 -1.632 -11.352 1.00 35.04 H new ATOM 0 HG2 LYS A 54 2.944 -3.981 -10.544 1.00 2.44 H new ATOM 0 HG3 LYS A 54 1.534 -3.609 -9.572 1.00 2.44 H new ATOM 0 HD2 LYS A 54 1.698 -3.396 -12.606 1.00 12.10 H new ATOM 0 HD3 LYS A 54 0.918 -4.689 -11.716 1.00 12.10 H new ATOM 0 HE2 LYS A 54 -0.632 -3.017 -10.686 1.00 32.11 H new ATOM 0 HE3 LYS A 54 0.128 -1.752 -11.632 1.00 32.11 H new ATOM 0 HZ1 LYS A 54 -1.880 -2.535 -12.668 1.00 40.34 H new ATOM 0 HZ2 LYS A 54 -0.541 -2.895 -13.647 1.00 40.34 H new ATOM 0 HZ3 LYS A 54 -1.277 -4.121 -12.730 1.00 40.34 H new ATOM 896 N LEU A 55 3.582 0.711 -8.427 1.00 13.33 N ATOM 897 CA LEU A 55 4.092 2.077 -8.417 1.00 12.41 C ATOM 898 C LEU A 55 5.594 2.079 -8.205 1.00 34.53 C ATOM 899 O LEU A 55 6.105 1.528 -7.217 1.00 62.32 O ATOM 900 CB LEU A 55 3.402 2.940 -7.362 1.00 74.34 C ATOM 901 CG LEU A 55 1.898 3.140 -7.529 1.00 73.53 C ATOM 902 CD1 LEU A 55 1.362 4.045 -6.438 1.00 52.12 C ATOM 903 CD2 LEU A 55 1.584 3.715 -8.894 1.00 42.12 C ATOM 0 H LEU A 55 2.925 0.499 -7.676 1.00 13.33 H new ATOM 0 HA LEU A 55 3.869 2.515 -9.390 1.00 12.41 H new ATOM 0 HB2 LEU A 55 3.581 2.493 -6.384 1.00 74.34 H new ATOM 0 HB3 LEU A 55 3.879 3.920 -7.357 1.00 74.34 H new ATOM 0 HG LEU A 55 1.411 2.168 -7.446 1.00 73.53 H new ATOM 0 HD11 LEU A 55 0.288 4.178 -6.571 1.00 52.12 H new ATOM 0 HD12 LEU A 55 1.554 3.594 -5.464 1.00 52.12 H new ATOM 0 HD13 LEU A 55 1.857 5.014 -6.493 1.00 52.12 H new ATOM 0 HD21 LEU A 55 0.507 3.850 -8.993 1.00 42.12 H new ATOM 0 HD22 LEU A 55 2.082 4.678 -9.007 1.00 42.12 H new ATOM 0 HD23 LEU A 55 1.937 3.032 -9.667 1.00 42.12 H new ATOM 915 N LYS A 56 6.293 2.705 -9.122 1.00 41.32 N ATOM 916 CA LYS A 56 7.736 2.700 -9.131 1.00 5.13 C ATOM 917 C LYS A 56 8.310 3.444 -7.922 1.00 34.42 C ATOM 918 O LYS A 56 9.312 3.010 -7.356 1.00 65.00 O ATOM 919 CB LYS A 56 8.263 3.225 -10.507 1.00 61.51 C ATOM 920 CG LYS A 56 9.785 3.115 -10.753 1.00 51.55 C ATOM 921 CD LYS A 56 10.616 4.184 -10.043 1.00 43.13 C ATOM 922 CE LYS A 56 10.403 5.565 -10.657 1.00 2.33 C ATOM 923 NZ LYS A 56 11.191 6.604 -9.963 1.00 1.24 N ATOM 0 H LYS A 56 5.874 3.235 -9.887 1.00 41.32 H new ATOM 0 HA LYS A 56 8.094 1.676 -9.027 1.00 5.13 H new ATOM 0 HB2 LYS A 56 7.750 2.680 -11.299 1.00 61.51 H new ATOM 0 HB3 LYS A 56 7.977 4.272 -10.604 1.00 61.51 H new ATOM 0 HG2 LYS A 56 10.124 2.132 -10.426 1.00 51.55 H new ATOM 0 HG3 LYS A 56 9.973 3.177 -11.825 1.00 51.55 H new ATOM 0 HD2 LYS A 56 10.349 4.210 -8.987 1.00 43.13 H new ATOM 0 HD3 LYS A 56 11.672 3.920 -10.098 1.00 43.13 H new ATOM 0 HE2 LYS A 56 10.682 5.541 -11.710 1.00 2.33 H new ATOM 0 HE3 LYS A 56 9.345 5.822 -10.613 1.00 2.33 H new ATOM 0 HZ1 LYS A 56 11.296 7.432 -10.583 1.00 1.24 H new ATOM 0 HZ2 LYS A 56 10.702 6.885 -9.090 1.00 1.24 H new ATOM 0 HZ3 LYS A 56 12.131 6.227 -9.727 1.00 1.24 H new ATOM 937 N TRP A 57 7.659 4.532 -7.493 1.00 25.22 N ATOM 938 CA TRP A 57 8.169 5.289 -6.350 1.00 73.14 C ATOM 939 C TRP A 57 8.139 4.442 -5.077 1.00 23.44 C ATOM 940 O TRP A 57 8.962 4.619 -4.197 1.00 5.40 O ATOM 941 CB TRP A 57 7.430 6.651 -6.126 1.00 55.51 C ATOM 942 CG TRP A 57 5.994 6.569 -5.645 1.00 24.14 C ATOM 943 CD1 TRP A 57 4.855 6.691 -6.389 1.00 11.34 C ATOM 944 CD2 TRP A 57 5.563 6.365 -4.291 1.00 31.42 C ATOM 945 NE1 TRP A 57 3.751 6.576 -5.573 1.00 24.12 N ATOM 946 CE2 TRP A 57 4.163 6.368 -4.287 1.00 34.21 C ATOM 947 CE3 TRP A 57 6.237 6.170 -3.085 1.00 21.51 C ATOM 948 CZ2 TRP A 57 3.424 6.190 -3.119 1.00 23.43 C ATOM 949 CZ3 TRP A 57 5.508 5.991 -1.941 1.00 62.30 C ATOM 950 CH2 TRP A 57 4.117 6.002 -1.967 1.00 24.14 C ATOM 0 H TRP A 57 6.802 4.898 -7.908 1.00 25.22 H new ATOM 0 HA TRP A 57 9.203 5.537 -6.589 1.00 73.14 H new ATOM 0 HB2 TRP A 57 8.000 7.234 -5.402 1.00 55.51 H new ATOM 0 HB3 TRP A 57 7.445 7.206 -7.064 1.00 55.51 H new ATOM 0 HD1 TRP A 57 4.824 6.853 -7.456 1.00 11.34 H new ATOM 0 HE1 TRP A 57 2.780 6.637 -5.880 1.00 24.12 H new ATOM 0 HE3 TRP A 57 7.317 6.161 -3.055 1.00 21.51 H new ATOM 0 HZ2 TRP A 57 2.344 6.201 -3.130 1.00 23.43 H new ATOM 0 HZ3 TRP A 57 6.021 5.839 -1.003 1.00 62.30 H new ATOM 0 HH2 TRP A 57 3.573 5.857 -1.045 1.00 24.14 H new ATOM 961 N ILE A 58 7.187 3.516 -5.006 1.00 4.21 N ATOM 962 CA ILE A 58 7.020 2.645 -3.849 1.00 64.25 C ATOM 963 C ILE A 58 8.231 1.759 -3.668 1.00 20.11 C ATOM 964 O ILE A 58 8.868 1.753 -2.607 1.00 64.02 O ATOM 965 CB ILE A 58 5.753 1.746 -4.063 1.00 43.15 C ATOM 966 CG1 ILE A 58 4.464 2.512 -3.776 1.00 15.44 C ATOM 967 CG2 ILE A 58 5.808 0.452 -3.268 1.00 10.24 C ATOM 968 CD1 ILE A 58 4.274 2.805 -2.321 1.00 13.30 C ATOM 0 H ILE A 58 6.510 3.349 -5.750 1.00 4.21 H new ATOM 0 HA ILE A 58 6.901 3.262 -2.959 1.00 64.25 H new ATOM 0 HB ILE A 58 5.753 1.468 -5.117 1.00 43.15 H new ATOM 0 HG12 ILE A 58 4.472 3.449 -4.332 1.00 15.44 H new ATOM 0 HG13 ILE A 58 3.615 1.933 -4.139 1.00 15.44 H new ATOM 0 HG21 ILE A 58 4.905 -0.129 -3.456 1.00 10.24 H new ATOM 0 HG22 ILE A 58 6.681 -0.125 -3.573 1.00 10.24 H new ATOM 0 HG23 ILE A 58 5.878 0.681 -2.205 1.00 10.24 H new ATOM 0 HD11 ILE A 58 3.341 3.351 -2.179 1.00 13.30 H new ATOM 0 HD12 ILE A 58 4.235 1.869 -1.763 1.00 13.30 H new ATOM 0 HD13 ILE A 58 5.107 3.409 -1.960 1.00 13.30 H new ATOM 980 N GLN A 59 8.581 1.072 -4.712 1.00 11.21 N ATOM 981 CA GLN A 59 9.670 0.146 -4.662 1.00 5.03 C ATOM 982 C GLN A 59 11.004 0.844 -4.620 1.00 1.24 C ATOM 983 O GLN A 59 11.934 0.378 -4.002 1.00 33.22 O ATOM 984 CB GLN A 59 9.567 -0.872 -5.775 1.00 32.12 C ATOM 985 CG GLN A 59 9.501 -0.305 -7.172 1.00 13.34 C ATOM 986 CD GLN A 59 9.251 -1.381 -8.197 1.00 13.32 C ATOM 987 OE1 GLN A 59 9.684 -1.277 -9.346 1.00 11.21 O ATOM 988 NE2 GLN A 59 8.541 -2.419 -7.796 1.00 32.54 N ATOM 0 H GLN A 59 8.121 1.137 -5.620 1.00 11.21 H new ATOM 0 HA GLN A 59 9.599 -0.406 -3.725 1.00 5.03 H new ATOM 0 HB2 GLN A 59 10.426 -1.540 -5.713 1.00 32.12 H new ATOM 0 HB3 GLN A 59 8.678 -1.480 -5.606 1.00 32.12 H new ATOM 0 HG2 GLN A 59 8.708 0.440 -7.225 1.00 13.34 H new ATOM 0 HG3 GLN A 59 10.435 0.207 -7.402 1.00 13.34 H new ATOM 0 HE21 GLN A 59 8.202 -2.464 -6.835 1.00 32.54 H new ATOM 0 HE22 GLN A 59 8.331 -3.176 -8.447 1.00 32.54 H new ATOM 997 N GLU A 60 11.075 1.992 -5.233 1.00 54.31 N ATOM 998 CA GLU A 60 12.312 2.751 -5.273 1.00 42.24 C ATOM 999 C GLU A 60 12.582 3.399 -3.921 1.00 11.45 C ATOM 1000 O GLU A 60 13.701 3.826 -3.612 1.00 50.45 O ATOM 1001 CB GLU A 60 12.252 3.792 -6.391 1.00 40.25 C ATOM 1002 CG GLU A 60 13.497 4.637 -6.592 1.00 12.31 C ATOM 1003 CD GLU A 60 13.245 5.762 -7.559 1.00 40.25 C ATOM 1004 OE1 GLU A 60 13.337 5.552 -8.784 1.00 71.31 O ATOM 1005 OE2 GLU A 60 12.916 6.881 -7.102 1.00 15.43 O ATOM 0 H GLU A 60 10.292 2.432 -5.717 1.00 54.31 H new ATOM 0 HA GLU A 60 13.140 2.075 -5.486 1.00 42.24 H new ATOM 0 HB2 GLU A 60 12.034 3.277 -7.326 1.00 40.25 H new ATOM 0 HB3 GLU A 60 11.414 4.460 -6.192 1.00 40.25 H new ATOM 0 HG2 GLU A 60 13.821 5.044 -5.634 1.00 12.31 H new ATOM 0 HG3 GLU A 60 14.308 4.011 -6.963 1.00 12.31 H new ATOM 1012 N TYR A 61 11.593 3.430 -3.116 1.00 63.33 N ATOM 1013 CA TYR A 61 11.712 4.044 -1.864 1.00 61.15 C ATOM 1014 C TYR A 61 11.792 3.008 -0.781 1.00 11.24 C ATOM 1015 O TYR A 61 12.826 2.840 -0.149 1.00 45.34 O ATOM 1016 CB TYR A 61 10.561 5.025 -1.647 1.00 40.31 C ATOM 1017 CG TYR A 61 10.522 5.631 -0.286 1.00 54.42 C ATOM 1018 CD1 TYR A 61 11.664 6.168 0.284 1.00 44.34 C ATOM 1019 CD2 TYR A 61 9.340 5.673 0.430 1.00 72.02 C ATOM 1020 CE1 TYR A 61 11.635 6.723 1.533 1.00 70.33 C ATOM 1021 CE2 TYR A 61 9.297 6.232 1.687 1.00 32.45 C ATOM 1022 CZ TYR A 61 10.455 6.755 2.235 1.00 24.24 C ATOM 1023 OH TYR A 61 10.426 7.311 3.481 1.00 12.22 O ATOM 0 H TYR A 61 10.676 3.027 -3.312 1.00 63.33 H new ATOM 0 HA TYR A 61 12.638 4.618 -1.827 1.00 61.15 H new ATOM 0 HB2 TYR A 61 10.635 5.823 -2.386 1.00 40.31 H new ATOM 0 HB3 TYR A 61 9.619 4.508 -1.829 1.00 40.31 H new ATOM 0 HD1 TYR A 61 12.593 6.148 -0.267 1.00 44.34 H new ATOM 0 HD2 TYR A 61 8.440 5.262 -0.002 1.00 72.02 H new ATOM 0 HE1 TYR A 61 12.535 7.134 1.965 1.00 70.33 H new ATOM 0 HE2 TYR A 61 8.370 6.262 2.240 1.00 32.45 H new ATOM 0 HH TYR A 61 9.517 7.256 3.843 1.00 12.22 H new ATOM 1033 N LEU A 62 10.742 2.276 -0.613 1.00 33.32 N ATOM 1034 CA LEU A 62 10.665 1.332 0.453 1.00 12.05 C ATOM 1035 C LEU A 62 11.607 0.175 0.187 1.00 24.14 C ATOM 1036 O LEU A 62 12.274 -0.326 1.087 1.00 2.33 O ATOM 1037 CB LEU A 62 9.231 0.833 0.556 1.00 41.33 C ATOM 1038 CG LEU A 62 8.764 0.272 1.918 1.00 25.13 C ATOM 1039 CD1 LEU A 62 9.456 -1.035 2.297 1.00 32.44 C ATOM 1040 CD2 LEU A 62 8.977 1.308 2.995 1.00 34.51 C ATOM 0 H LEU A 62 9.915 2.314 -1.208 1.00 33.32 H new ATOM 0 HA LEU A 62 10.958 1.803 1.391 1.00 12.05 H new ATOM 0 HB2 LEU A 62 8.569 1.656 0.287 1.00 41.33 H new ATOM 0 HB3 LEU A 62 9.092 0.054 -0.194 1.00 41.33 H new ATOM 0 HG LEU A 62 7.703 0.043 1.823 1.00 25.13 H new ATOM 0 HD11 LEU A 62 9.084 -1.377 3.263 1.00 32.44 H new ATOM 0 HD12 LEU A 62 9.246 -1.791 1.540 1.00 32.44 H new ATOM 0 HD13 LEU A 62 10.532 -0.872 2.359 1.00 32.44 H new ATOM 0 HD21 LEU A 62 8.647 0.909 3.954 1.00 34.51 H new ATOM 0 HD22 LEU A 62 10.036 1.561 3.052 1.00 34.51 H new ATOM 0 HD23 LEU A 62 8.403 2.203 2.757 1.00 34.51 H new ATOM 1052 N GLU A 63 11.744 -0.175 -1.046 1.00 12.22 N ATOM 1053 CA GLU A 63 12.460 -1.375 -1.360 1.00 43.24 C ATOM 1054 C GLU A 63 13.862 -1.103 -1.776 1.00 34.03 C ATOM 1055 O GLU A 63 14.721 -1.932 -1.631 1.00 22.15 O ATOM 1056 CB GLU A 63 11.746 -2.270 -2.361 1.00 63.13 C ATOM 1057 CG GLU A 63 10.470 -2.904 -1.841 1.00 52.02 C ATOM 1058 CD GLU A 63 9.875 -3.848 -2.845 1.00 65.14 C ATOM 1059 OE1 GLU A 63 9.299 -3.389 -3.839 1.00 61.24 O ATOM 1060 OE2 GLU A 63 10.027 -5.081 -2.679 1.00 42.00 O ATOM 0 H GLU A 63 11.378 0.340 -1.847 1.00 12.22 H new ATOM 0 HA GLU A 63 12.495 -1.936 -0.426 1.00 43.24 H new ATOM 0 HB2 GLU A 63 11.510 -1.684 -3.249 1.00 63.13 H new ATOM 0 HB3 GLU A 63 12.428 -3.061 -2.673 1.00 63.13 H new ATOM 0 HG2 GLU A 63 10.680 -3.441 -0.916 1.00 52.02 H new ATOM 0 HG3 GLU A 63 9.747 -2.124 -1.600 1.00 52.02 H new ATOM 1067 N LYS A 64 14.107 0.053 -2.281 1.00 3.14 N ATOM 1068 CA LYS A 64 15.419 0.336 -2.754 1.00 53.04 C ATOM 1069 C LYS A 64 16.198 1.070 -1.674 1.00 21.32 C ATOM 1070 O LYS A 64 17.410 0.923 -1.565 1.00 22.45 O ATOM 1071 CB LYS A 64 15.342 1.083 -4.122 1.00 12.24 C ATOM 1072 CG LYS A 64 16.657 1.305 -4.895 1.00 44.32 C ATOM 1073 CD LYS A 64 17.559 2.362 -4.281 1.00 75.30 C ATOM 1074 CE LYS A 64 18.851 2.489 -5.065 1.00 34.43 C ATOM 1075 NZ LYS A 64 19.748 3.515 -4.507 1.00 24.30 N ATOM 0 H LYS A 64 13.430 0.810 -2.378 1.00 3.14 H new ATOM 0 HA LYS A 64 15.972 -0.582 -2.954 1.00 53.04 H new ATOM 0 HB2 LYS A 64 14.663 0.528 -4.769 1.00 12.24 H new ATOM 0 HB3 LYS A 64 14.888 2.058 -3.946 1.00 12.24 H new ATOM 0 HG2 LYS A 64 17.201 0.362 -4.946 1.00 44.32 H new ATOM 0 HG3 LYS A 64 16.421 1.593 -5.919 1.00 44.32 H new ATOM 0 HD2 LYS A 64 17.043 3.322 -4.264 1.00 75.30 H new ATOM 0 HD3 LYS A 64 17.780 2.101 -3.246 1.00 75.30 H new ATOM 0 HE2 LYS A 64 19.364 1.527 -5.073 1.00 34.43 H new ATOM 0 HE3 LYS A 64 18.621 2.736 -6.101 1.00 34.43 H new ATOM 0 HZ1 LYS A 64 20.617 3.564 -5.077 1.00 24.30 H new ATOM 0 HZ2 LYS A 64 19.271 4.439 -4.523 1.00 24.30 H new ATOM 0 HZ3 LYS A 64 19.991 3.268 -3.526 1.00 24.30 H new ATOM 1089 N ALA A 65 15.505 1.813 -0.841 1.00 30.13 N ATOM 1090 CA ALA A 65 16.202 2.548 0.208 1.00 62.11 C ATOM 1091 C ALA A 65 16.201 1.781 1.517 1.00 11.42 C ATOM 1092 O ALA A 65 17.226 1.696 2.199 1.00 63.41 O ATOM 1093 CB ALA A 65 15.632 3.948 0.389 1.00 34.13 C ATOM 0 H ALA A 65 14.492 1.928 -0.860 1.00 30.13 H new ATOM 0 HA ALA A 65 17.239 2.657 -0.111 1.00 62.11 H new ATOM 0 HB1 ALA A 65 16.178 4.464 1.179 1.00 34.13 H new ATOM 0 HB2 ALA A 65 15.731 4.504 -0.543 1.00 34.13 H new ATOM 0 HB3 ALA A 65 14.579 3.880 0.661 1.00 34.13 H new ATOM 1099 N LEU A 66 15.072 1.204 1.859 1.00 33.11 N ATOM 1100 CA LEU A 66 14.953 0.490 3.125 1.00 21.14 C ATOM 1101 C LEU A 66 15.310 -0.968 2.995 1.00 35.12 C ATOM 1102 O LEU A 66 16.013 -1.520 3.841 1.00 51.24 O ATOM 1103 CB LEU A 66 13.556 0.648 3.776 1.00 44.43 C ATOM 1104 CG LEU A 66 13.166 2.036 4.354 1.00 43.13 C ATOM 1105 CD1 LEU A 66 14.163 2.496 5.408 1.00 20.35 C ATOM 1106 CD2 LEU A 66 12.994 3.093 3.268 1.00 30.04 C ATOM 0 H LEU A 66 14.226 1.210 1.289 1.00 33.11 H new ATOM 0 HA LEU A 66 15.679 0.958 3.790 1.00 21.14 H new ATOM 0 HB2 LEU A 66 12.809 0.377 3.030 1.00 44.43 H new ATOM 0 HB3 LEU A 66 13.481 -0.081 4.583 1.00 44.43 H new ATOM 0 HG LEU A 66 12.195 1.912 4.833 1.00 43.13 H new ATOM 0 HD11 LEU A 66 13.862 3.470 5.793 1.00 20.35 H new ATOM 0 HD12 LEU A 66 14.187 1.775 6.225 1.00 20.35 H new ATOM 0 HD13 LEU A 66 15.155 2.573 4.962 1.00 20.35 H new ATOM 0 HD21 LEU A 66 12.722 4.044 3.726 1.00 30.04 H new ATOM 0 HD22 LEU A 66 13.930 3.208 2.721 1.00 30.04 H new ATOM 0 HD23 LEU A 66 12.207 2.783 2.580 1.00 30.04 H new ATOM 1118 N ASN A 67 14.857 -1.580 1.942 1.00 13.11 N ATOM 1119 CA ASN A 67 15.053 -2.998 1.759 1.00 24.33 C ATOM 1120 C ASN A 67 16.437 -3.270 1.175 1.00 51.22 C ATOM 1121 O ASN A 67 17.254 -3.952 1.793 1.00 61.33 O ATOM 1122 CB ASN A 67 13.968 -3.531 0.830 1.00 3.35 C ATOM 1123 CG ASN A 67 13.920 -5.029 0.735 1.00 13.34 C ATOM 1124 OD1 ASN A 67 14.580 -5.640 -0.101 1.00 52.31 O ATOM 1125 ND2 ASN A 67 13.113 -5.621 1.567 1.00 62.34 N ATOM 0 H ASN A 67 14.345 -1.121 1.189 1.00 13.11 H new ATOM 0 HA ASN A 67 14.987 -3.504 2.722 1.00 24.33 H new ATOM 0 HB2 ASN A 67 13.000 -3.169 1.175 1.00 3.35 H new ATOM 0 HB3 ASN A 67 14.125 -3.120 -0.167 1.00 3.35 H new ATOM 0 HD21 ASN A 67 13.008 -6.635 1.542 1.00 62.34 H new ATOM 0 HD22 ASN A 67 12.585 -5.071 2.244 1.00 62.34 H new ATOM 1132 N LYS A 68 16.679 -2.681 0.011 1.00 63.21 N ATOM 1133 CA LYS A 68 17.905 -2.825 -0.770 1.00 35.11 C ATOM 1134 C LYS A 68 18.219 -4.292 -1.073 1.00 71.10 C ATOM 1135 O LYS A 68 18.977 -4.936 -0.325 1.00 37.83 O ATOM 1136 CB LYS A 68 19.096 -2.071 -0.147 1.00 3.33 C ATOM 1137 CG LYS A 68 20.397 -2.221 -0.926 1.00 42.31 C ATOM 1138 CD LYS A 68 21.514 -1.380 -0.334 1.00 42.12 C ATOM 1139 CE LYS A 68 21.266 0.106 -0.525 1.00 71.22 C ATOM 1140 NZ LYS A 68 22.342 0.925 0.065 1.00 43.43 N ATOM 1141 OXT LYS A 68 17.678 -4.819 -2.064 1.00 37.83 O ATOM 0 H LYS A 68 16.000 -2.064 -0.435 1.00 63.21 H new ATOM 0 HA LYS A 68 17.725 -2.344 -1.731 1.00 35.11 H new ATOM 0 HB2 LYS A 68 18.846 -1.012 -0.076 1.00 3.33 H new ATOM 0 HB3 LYS A 68 19.249 -2.431 0.870 1.00 3.33 H new ATOM 0 HG2 LYS A 68 20.697 -3.269 -0.933 1.00 42.31 H new ATOM 0 HG3 LYS A 68 20.234 -1.929 -1.964 1.00 42.31 H new ATOM 0 HD2 LYS A 68 21.608 -1.599 0.730 1.00 42.12 H new ATOM 0 HD3 LYS A 68 22.460 -1.653 -0.801 1.00 42.12 H new ATOM 0 HE2 LYS A 68 21.185 0.326 -1.589 1.00 71.22 H new ATOM 0 HE3 LYS A 68 20.313 0.376 -0.070 1.00 71.22 H new ATOM 0 HZ1 LYS A 68 22.134 1.933 -0.087 1.00 43.43 H new ATOM 0 HZ2 LYS A 68 22.404 0.734 1.086 1.00 43.43 H new ATOM 0 HZ3 LYS A 68 23.248 0.686 -0.387 1.00 43.43 H new