USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 515 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 24 LYS NZ :NH3+ -173:sc= 0.348 (180deg=0) USER MOD Set 1.2: A 46 ASN : amide:sc= 0.368 K(o=0.72,f=-2.8!) USER MOD Set 2.1: A 31 THR OG1 : rot -80:sc= 0.91 USER MOD Set 2.2: A 37 GLN : amide:sc= -1.77! K(o=-0.86!,f=1.1) USER MOD Single : A 16 SER OG : rot -32:sc= 0.82 USER MOD Single : A 17 HIS : no HD1:sc= -0.0129 X(o=-0.013,f=-0.013) USER MOD Single : A 22 ASN : amide:sc= -0.642 K(o=-0.64,f=-4.5!) USER MOD Single : A 25 HIS : no HE2:sc= -1.97! C(o=-2!,f=-4.2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.721 K(o=-0.72,f=-0.011) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0268 K(o=-0.027,f=-1.7!) USER MOD Single : A 45 ASN : amide:sc= -0.0326 X(o=-0.033,f=-0.38) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 167:sc= -0.0212 (180deg=-0.211) USER MOD Single : A 59 GLN : amide:sc= -0.218 K(o=-0.22,f=-0.75) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 159:sc= 1.34 (180deg=0.568!) USER MOD Single : A 67 ASN : amide:sc= -0.0339 K(o=-0.034,f=-1.7!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 -2.664 -5.442 0.078 1.00 41.01 N ATOM 140 CA CYS A 9 -1.760 -4.399 0.578 1.00 65.23 C ATOM 141 C CYS A 9 -2.277 -3.734 1.875 1.00 2.50 C ATOM 142 O CYS A 9 -3.479 -3.703 2.137 1.00 65.20 O ATOM 143 CB CYS A 9 -1.522 -3.341 -0.515 1.00 14.03 C ATOM 144 SG CYS A 9 -0.988 -4.038 -2.123 1.00 32.25 S ATOM 0 HA CYS A 9 -0.816 -4.882 0.829 1.00 65.23 H new ATOM 0 HB2 CYS A 9 -2.441 -2.774 -0.664 1.00 14.03 H new ATOM 0 HB3 CYS A 9 -0.766 -2.637 -0.167 1.00 14.03 H new ATOM 149 N PRO A 10 -1.349 -3.239 2.741 1.00 61.25 N ATOM 150 CA PRO A 10 -1.715 -2.460 3.941 1.00 14.42 C ATOM 151 C PRO A 10 -2.604 -1.266 3.570 1.00 44.21 C ATOM 152 O PRO A 10 -3.480 -0.855 4.337 1.00 4.41 O ATOM 153 CB PRO A 10 -0.365 -1.972 4.468 1.00 73.43 C ATOM 154 CG PRO A 10 0.607 -2.996 4.001 1.00 53.12 C ATOM 155 CD PRO A 10 0.105 -3.462 2.659 1.00 72.13 C ATOM 0 HA PRO A 10 -2.280 -3.044 4.668 1.00 14.42 H new ATOM 0 HB2 PRO A 10 -0.120 -0.984 4.078 1.00 73.43 H new ATOM 0 HB3 PRO A 10 -0.368 -1.893 5.555 1.00 73.43 H new ATOM 0 HG2 PRO A 10 1.609 -2.574 3.918 1.00 53.12 H new ATOM 0 HG3 PRO A 10 0.668 -3.826 4.705 1.00 53.12 H new ATOM 0 HD2 PRO A 10 0.553 -2.894 1.843 1.00 72.13 H new ATOM 0 HD3 PRO A 10 0.341 -4.512 2.484 1.00 72.13 H new ATOM 163 N CYS A 11 -2.366 -0.723 2.403 1.00 2.21 N ATOM 164 CA CYS A 11 -3.170 0.340 1.876 1.00 5.52 C ATOM 165 C CYS A 11 -3.955 -0.143 0.685 1.00 13.34 C ATOM 166 O CYS A 11 -3.403 -0.375 -0.386 1.00 60.42 O ATOM 167 CB CYS A 11 -2.331 1.559 1.514 1.00 51.33 C ATOM 168 SG CYS A 11 -1.598 2.406 2.947 1.00 51.03 S ATOM 0 H CYS A 11 -1.603 -1.011 1.791 1.00 2.21 H new ATOM 0 HA CYS A 11 -3.866 0.649 2.655 1.00 5.52 H new ATOM 0 HB2 CYS A 11 -1.532 1.250 0.840 1.00 51.33 H new ATOM 0 HB3 CYS A 11 -2.954 2.266 0.967 1.00 51.33 H new ATOM 173 N ARG A 12 -5.236 -0.320 0.892 1.00 21.31 N ATOM 174 CA ARG A 12 -6.145 -0.776 -0.138 1.00 10.32 C ATOM 175 C ARG A 12 -6.511 0.360 -1.078 1.00 34.30 C ATOM 176 O ARG A 12 -6.790 0.143 -2.249 1.00 22.30 O ATOM 177 CB ARG A 12 -7.402 -1.336 0.513 1.00 74.22 C ATOM 178 CG ARG A 12 -7.180 -2.613 1.305 1.00 60.40 C ATOM 179 CD ARG A 12 -8.384 -2.922 2.173 1.00 71.11 C ATOM 180 NE ARG A 12 -8.522 -1.917 3.238 1.00 23.25 N ATOM 181 CZ ARG A 12 -9.618 -1.675 3.960 1.00 60.13 C ATOM 182 NH1 ARG A 12 -10.769 -2.267 3.672 1.00 43.20 N ATOM 183 NH2 ARG A 12 -9.565 -0.803 4.962 1.00 55.32 N ATOM 0 H ARG A 12 -5.686 -0.150 1.791 1.00 21.31 H new ATOM 0 HA ARG A 12 -5.654 -1.555 -0.721 1.00 10.32 H new ATOM 0 HB2 ARG A 12 -7.822 -0.579 1.176 1.00 74.22 H new ATOM 0 HB3 ARG A 12 -8.144 -1.527 -0.262 1.00 74.22 H new ATOM 0 HG2 ARG A 12 -6.995 -3.443 0.622 1.00 60.40 H new ATOM 0 HG3 ARG A 12 -6.292 -2.510 1.929 1.00 60.40 H new ATOM 0 HD2 ARG A 12 -9.286 -2.939 1.561 1.00 71.11 H new ATOM 0 HD3 ARG A 12 -8.278 -3.914 2.612 1.00 71.11 H new ATOM 0 HE ARG A 12 -7.700 -1.350 3.445 1.00 23.25 H new ATOM 0 HH11 ARG A 12 -10.826 -2.918 2.889 1.00 43.20 H new ATOM 0 HH12 ARG A 12 -11.598 -2.071 4.234 1.00 43.20 H new ATOM 0 HH21 ARG A 12 -8.690 -0.323 5.175 1.00 55.32 H new ATOM 0 HH22 ARG A 12 -10.399 -0.613 5.518 1.00 55.32 H new ATOM 197 N PHE A 13 -6.514 1.570 -0.563 1.00 22.44 N ATOM 198 CA PHE A 13 -6.871 2.725 -1.363 1.00 45.21 C ATOM 199 C PHE A 13 -5.853 3.828 -1.165 1.00 11.23 C ATOM 200 O PHE A 13 -5.431 4.104 -0.029 1.00 33.21 O ATOM 201 CB PHE A 13 -8.272 3.245 -0.990 1.00 60.44 C ATOM 202 CG PHE A 13 -9.371 2.217 -1.118 1.00 24.32 C ATOM 203 CD1 PHE A 13 -9.927 1.926 -2.354 1.00 10.55 C ATOM 204 CD2 PHE A 13 -9.848 1.546 0.000 1.00 71.31 C ATOM 205 CE1 PHE A 13 -10.932 0.984 -2.472 1.00 33.11 C ATOM 206 CE2 PHE A 13 -10.851 0.605 -0.112 1.00 64.14 C ATOM 207 CZ PHE A 13 -11.395 0.323 -1.349 1.00 33.14 C ATOM 0 H PHE A 13 -6.274 1.781 0.405 1.00 22.44 H new ATOM 0 HA PHE A 13 -6.881 2.420 -2.409 1.00 45.21 H new ATOM 0 HB2 PHE A 13 -8.250 3.610 0.037 1.00 60.44 H new ATOM 0 HB3 PHE A 13 -8.512 4.097 -1.626 1.00 60.44 H new ATOM 0 HD1 PHE A 13 -9.571 2.441 -3.234 1.00 10.55 H new ATOM 0 HD2 PHE A 13 -9.428 1.764 0.971 1.00 71.31 H new ATOM 0 HE1 PHE A 13 -11.355 0.764 -3.441 1.00 33.11 H new ATOM 0 HE2 PHE A 13 -11.210 0.090 0.767 1.00 64.14 H new ATOM 0 HZ PHE A 13 -12.181 -0.412 -1.440 1.00 33.14 H new ATOM 217 N PHE A 14 -5.450 4.441 -2.250 1.00 32.34 N ATOM 218 CA PHE A 14 -4.508 5.539 -2.208 1.00 52.23 C ATOM 219 C PHE A 14 -5.224 6.807 -2.607 1.00 31.24 C ATOM 220 O PHE A 14 -6.158 6.764 -3.418 1.00 43.33 O ATOM 221 CB PHE A 14 -3.342 5.333 -3.193 1.00 45.11 C ATOM 222 CG PHE A 14 -2.547 4.073 -3.028 1.00 34.34 C ATOM 223 CD1 PHE A 14 -1.788 3.855 -1.899 1.00 32.23 C ATOM 224 CD2 PHE A 14 -2.539 3.121 -4.028 1.00 32.11 C ATOM 225 CE1 PHE A 14 -1.033 2.706 -1.763 1.00 20.22 C ATOM 226 CE2 PHE A 14 -1.793 1.972 -3.902 1.00 64.40 C ATOM 227 CZ PHE A 14 -1.036 1.761 -2.768 1.00 21.32 C ATOM 0 H PHE A 14 -5.764 4.195 -3.189 1.00 32.34 H new ATOM 0 HA PHE A 14 -4.109 5.596 -1.195 1.00 52.23 H new ATOM 0 HB2 PHE A 14 -3.743 5.354 -4.206 1.00 45.11 H new ATOM 0 HB3 PHE A 14 -2.663 6.180 -3.101 1.00 45.11 H new ATOM 0 HD1 PHE A 14 -1.783 4.592 -1.110 1.00 32.23 H new ATOM 0 HD2 PHE A 14 -3.126 3.280 -4.921 1.00 32.11 H new ATOM 0 HE1 PHE A 14 -0.442 2.548 -0.873 1.00 20.22 H new ATOM 0 HE2 PHE A 14 -1.800 1.235 -4.691 1.00 64.40 H new ATOM 0 HZ PHE A 14 -0.449 0.860 -2.668 1.00 21.32 H new ATOM 237 N GLU A 15 -4.830 7.925 -2.041 1.00 64.23 N ATOM 238 CA GLU A 15 -5.366 9.177 -2.453 1.00 34.22 C ATOM 239 C GLU A 15 -4.736 9.444 -3.825 1.00 45.41 C ATOM 240 O GLU A 15 -5.418 9.706 -4.802 1.00 2.21 O ATOM 241 CB GLU A 15 -4.951 10.231 -1.449 1.00 4.40 C ATOM 242 CG GLU A 15 -5.812 11.478 -1.419 1.00 64.42 C ATOM 243 CD GLU A 15 -5.914 12.216 -2.737 1.00 51.43 C ATOM 244 OE1 GLU A 15 -4.942 12.848 -3.138 1.00 13.23 O ATOM 245 OE2 GLU A 15 -6.986 12.154 -3.388 1.00 24.00 O ATOM 0 H GLU A 15 -4.138 7.980 -1.293 1.00 64.23 H new ATOM 0 HA GLU A 15 -6.454 9.187 -2.512 1.00 34.22 H new ATOM 0 HB2 GLU A 15 -4.956 9.783 -0.455 1.00 4.40 H new ATOM 0 HB3 GLU A 15 -3.923 10.525 -1.661 1.00 4.40 H new ATOM 0 HG2 GLU A 15 -6.816 11.201 -1.096 1.00 64.42 H new ATOM 0 HG3 GLU A 15 -5.412 12.159 -0.668 1.00 64.42 H new ATOM 252 N SER A 16 -3.400 9.348 -3.854 1.00 41.44 N ATOM 253 CA SER A 16 -2.595 9.379 -5.080 1.00 12.14 C ATOM 254 C SER A 16 -2.655 10.719 -5.848 1.00 52.34 C ATOM 255 O SER A 16 -2.120 10.823 -6.945 1.00 13.35 O ATOM 256 CB SER A 16 -2.992 8.199 -5.999 1.00 43.21 C ATOM 257 OG SER A 16 -2.160 8.114 -7.136 1.00 43.33 O ATOM 0 H SER A 16 -2.839 9.245 -3.009 1.00 41.44 H new ATOM 0 HA SER A 16 -1.556 9.277 -4.766 1.00 12.14 H new ATOM 0 HB2 SER A 16 -2.935 7.267 -5.437 1.00 43.21 H new ATOM 0 HB3 SER A 16 -4.028 8.318 -6.316 1.00 43.21 H new ATOM 0 HG SER A 16 -1.870 9.013 -7.397 1.00 43.33 H new ATOM 263 N HIS A 17 -3.270 11.725 -5.290 1.00 12.22 N ATOM 264 CA HIS A 17 -3.353 13.007 -5.966 1.00 25.50 C ATOM 265 C HIS A 17 -2.776 14.055 -5.021 1.00 13.44 C ATOM 266 O HIS A 17 -3.039 15.259 -5.124 1.00 0.21 O ATOM 267 CB HIS A 17 -4.829 13.285 -6.309 1.00 34.43 C ATOM 268 CG HIS A 17 -5.044 14.399 -7.280 1.00 44.33 C ATOM 269 ND1 HIS A 17 -4.835 14.252 -8.626 1.00 13.12 N ATOM 270 CD2 HIS A 17 -5.448 15.671 -7.105 1.00 20.44 C ATOM 271 CE1 HIS A 17 -5.094 15.375 -9.236 1.00 42.14 C ATOM 272 NE2 HIS A 17 -5.473 16.261 -8.339 1.00 2.42 N ATOM 0 H HIS A 17 -3.721 11.691 -4.376 1.00 12.22 H new ATOM 0 HA HIS A 17 -2.789 13.023 -6.898 1.00 25.50 H new ATOM 0 HB2 HIS A 17 -5.271 12.376 -6.716 1.00 34.43 H new ATOM 0 HB3 HIS A 17 -5.365 13.515 -5.388 1.00 34.43 H new ATOM 0 HD2 HIS A 17 -5.705 16.138 -6.166 1.00 20.44 H new ATOM 0 HE1 HIS A 17 -5.011 15.549 -10.299 1.00 42.14 H new ATOM 0 HE2 HIS A 17 -5.741 17.226 -8.532 1.00 2.42 H new ATOM 281 N VAL A 18 -1.919 13.573 -4.139 1.00 24.51 N ATOM 282 CA VAL A 18 -1.332 14.385 -3.108 1.00 35.11 C ATOM 283 C VAL A 18 0.000 14.929 -3.567 1.00 13.44 C ATOM 284 O VAL A 18 0.763 14.230 -4.237 1.00 14.14 O ATOM 285 CB VAL A 18 -1.121 13.576 -1.786 1.00 34.42 C ATOM 286 CG1 VAL A 18 -0.538 14.455 -0.697 1.00 54.11 C ATOM 287 CG2 VAL A 18 -2.423 12.973 -1.317 1.00 44.43 C ATOM 0 H VAL A 18 -1.614 12.600 -4.124 1.00 24.51 H new ATOM 0 HA VAL A 18 -2.023 15.204 -2.908 1.00 35.11 H new ATOM 0 HB VAL A 18 -0.415 12.773 -1.998 1.00 34.42 H new ATOM 0 HG11 VAL A 18 -0.402 13.867 0.211 1.00 54.11 H new ATOM 0 HG12 VAL A 18 0.425 14.848 -1.023 1.00 54.11 H new ATOM 0 HG13 VAL A 18 -1.218 15.283 -0.495 1.00 54.11 H new ATOM 0 HG21 VAL A 18 -2.255 12.414 -0.396 1.00 44.43 H new ATOM 0 HG22 VAL A 18 -3.146 13.767 -1.132 1.00 44.43 H new ATOM 0 HG23 VAL A 18 -2.810 12.301 -2.083 1.00 44.43 H new ATOM 297 N ALA A 19 0.247 16.176 -3.246 1.00 24.05 N ATOM 298 CA ALA A 19 1.500 16.816 -3.546 1.00 4.05 C ATOM 299 C ALA A 19 2.414 16.757 -2.323 1.00 45.32 C ATOM 300 O ALA A 19 1.936 16.707 -1.187 1.00 22.51 O ATOM 301 CB ALA A 19 1.271 18.263 -3.963 1.00 30.22 C ATOM 0 H ALA A 19 -0.422 16.778 -2.766 1.00 24.05 H new ATOM 0 HA ALA A 19 1.976 16.291 -4.374 1.00 4.05 H new ATOM 0 HB1 ALA A 19 2.229 18.733 -4.187 1.00 30.22 H new ATOM 0 HB2 ALA A 19 0.638 18.290 -4.850 1.00 30.22 H new ATOM 0 HB3 ALA A 19 0.783 18.803 -3.152 1.00 30.22 H new ATOM 307 N ARG A 20 3.713 16.780 -2.566 1.00 3.20 N ATOM 308 CA ARG A 20 4.746 16.703 -1.529 1.00 2.31 C ATOM 309 C ARG A 20 4.553 17.753 -0.412 1.00 31.42 C ATOM 310 O ARG A 20 4.768 17.464 0.771 1.00 41.13 O ATOM 311 CB ARG A 20 6.131 16.864 -2.189 1.00 32.14 C ATOM 312 CG ARG A 20 7.309 16.910 -1.233 1.00 75.31 C ATOM 313 CD ARG A 20 7.390 15.672 -0.374 1.00 62.42 C ATOM 314 NE ARG A 20 8.543 15.711 0.528 1.00 62.41 N ATOM 315 CZ ARG A 20 8.557 15.277 1.796 1.00 50.20 C ATOM 316 NH1 ARG A 20 7.448 14.811 2.368 1.00 15.24 N ATOM 317 NH2 ARG A 20 9.678 15.342 2.498 1.00 2.24 N ATOM 0 H ARG A 20 4.095 16.854 -3.509 1.00 3.20 H new ATOM 0 HA ARG A 20 4.667 15.728 -1.048 1.00 2.31 H new ATOM 0 HB2 ARG A 20 6.281 16.038 -2.884 1.00 32.14 H new ATOM 0 HB3 ARG A 20 6.129 17.780 -2.779 1.00 32.14 H new ATOM 0 HG2 ARG A 20 8.233 17.018 -1.801 1.00 75.31 H new ATOM 0 HG3 ARG A 20 7.223 17.789 -0.594 1.00 75.31 H new ATOM 0 HD2 ARG A 20 6.475 15.574 0.210 1.00 62.42 H new ATOM 0 HD3 ARG A 20 7.457 14.791 -1.012 1.00 62.42 H new ATOM 0 HE ARG A 20 9.410 16.102 0.160 1.00 62.41 H new ATOM 0 HH11 ARG A 20 6.576 14.782 1.840 1.00 15.24 H new ATOM 0 HH12 ARG A 20 7.471 14.483 3.334 1.00 15.24 H new ATOM 0 HH21 ARG A 20 10.524 15.721 2.073 1.00 2.24 H new ATOM 0 HH22 ARG A 20 9.695 15.013 3.463 1.00 2.24 H new ATOM 331 N ALA A 21 4.134 18.940 -0.789 1.00 31.45 N ATOM 332 CA ALA A 21 3.961 20.046 0.154 1.00 40.33 C ATOM 333 C ALA A 21 2.700 19.909 1.004 1.00 10.41 C ATOM 334 O ALA A 21 2.536 20.617 1.995 1.00 5.54 O ATOM 335 CB ALA A 21 3.925 21.348 -0.590 1.00 50.45 C ATOM 0 H ALA A 21 3.901 19.176 -1.754 1.00 31.45 H new ATOM 0 HA ALA A 21 4.813 20.020 0.833 1.00 40.33 H new ATOM 0 HB1 ALA A 21 3.796 22.168 0.117 1.00 50.45 H new ATOM 0 HB2 ALA A 21 4.860 21.482 -1.134 1.00 50.45 H new ATOM 0 HB3 ALA A 21 3.093 21.342 -1.294 1.00 50.45 H new ATOM 341 N ASN A 22 1.819 19.013 0.622 1.00 75.42 N ATOM 342 CA ASN A 22 0.568 18.813 1.354 1.00 11.34 C ATOM 343 C ASN A 22 0.742 17.653 2.329 1.00 72.32 C ATOM 344 O ASN A 22 -0.170 17.277 3.062 1.00 54.32 O ATOM 345 CB ASN A 22 -0.594 18.553 0.365 1.00 12.11 C ATOM 346 CG ASN A 22 -1.981 18.407 1.018 1.00 55.45 C ATOM 347 OD1 ASN A 22 -2.272 18.986 2.081 1.00 15.32 O ATOM 348 ND2 ASN A 22 -2.841 17.663 0.375 1.00 41.12 N ATOM 0 H ASN A 22 1.936 18.406 -0.190 1.00 75.42 H new ATOM 0 HA ASN A 22 0.320 19.711 1.921 1.00 11.34 H new ATOM 0 HB2 ASN A 22 -0.631 19.372 -0.353 1.00 12.11 H new ATOM 0 HB3 ASN A 22 -0.376 17.645 -0.198 1.00 12.11 H new ATOM 0 HD21 ASN A 22 -3.785 17.542 0.742 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -2.568 17.203 -0.494 1.00 41.12 H new ATOM 355 N VAL A 23 1.937 17.110 2.349 1.00 13.31 N ATOM 356 CA VAL A 23 2.252 16.003 3.228 1.00 13.41 C ATOM 357 C VAL A 23 3.015 16.478 4.463 1.00 4.33 C ATOM 358 O VAL A 23 4.080 17.086 4.352 1.00 35.14 O ATOM 359 CB VAL A 23 3.087 14.906 2.522 1.00 12.32 C ATOM 360 CG1 VAL A 23 3.477 13.817 3.500 1.00 4.04 C ATOM 361 CG2 VAL A 23 2.342 14.324 1.334 1.00 5.32 C ATOM 0 H VAL A 23 2.713 17.418 1.763 1.00 13.31 H new ATOM 0 HA VAL A 23 1.294 15.575 3.524 1.00 13.41 H new ATOM 0 HB VAL A 23 3.998 15.371 2.146 1.00 12.32 H new ATOM 0 HG11 VAL A 23 4.063 13.057 2.983 1.00 4.04 H new ATOM 0 HG12 VAL A 23 4.071 14.248 4.306 1.00 4.04 H new ATOM 0 HG13 VAL A 23 2.578 13.362 3.915 1.00 4.04 H new ATOM 0 HG21 VAL A 23 2.955 13.557 0.860 1.00 5.32 H new ATOM 0 HG22 VAL A 23 1.405 13.882 1.673 1.00 5.32 H new ATOM 0 HG23 VAL A 23 2.130 15.115 0.614 1.00 5.32 H new ATOM 371 N LYS A 24 2.457 16.214 5.620 1.00 3.33 N ATOM 372 CA LYS A 24 3.112 16.503 6.887 1.00 64.34 C ATOM 373 C LYS A 24 3.922 15.291 7.373 1.00 0.42 C ATOM 374 O LYS A 24 5.131 15.388 7.595 1.00 51.14 O ATOM 375 CB LYS A 24 2.099 16.973 7.944 1.00 33.42 C ATOM 376 CG LYS A 24 0.841 16.177 7.964 1.00 23.23 C ATOM 377 CD LYS A 24 -0.143 16.597 9.039 1.00 62.15 C ATOM 378 CE LYS A 24 -0.388 18.087 9.081 1.00 40.54 C ATOM 379 NZ LYS A 24 -1.456 18.448 10.046 1.00 22.01 N ATOM 0 H LYS A 24 1.534 15.792 5.717 1.00 3.33 H new ATOM 0 HA LYS A 24 3.812 17.323 6.727 1.00 64.34 H new ATOM 0 HB2 LYS A 24 2.565 16.924 8.928 1.00 33.42 H new ATOM 0 HB3 LYS A 24 1.854 18.019 7.759 1.00 33.42 H new ATOM 0 HG2 LYS A 24 0.356 16.260 6.991 1.00 23.23 H new ATOM 0 HG3 LYS A 24 1.092 15.126 8.107 1.00 23.23 H new ATOM 0 HD2 LYS A 24 -1.091 16.085 8.873 1.00 62.15 H new ATOM 0 HD3 LYS A 24 0.230 16.270 10.010 1.00 62.15 H new ATOM 0 HE2 LYS A 24 0.535 18.599 9.354 1.00 40.54 H new ATOM 0 HE3 LYS A 24 -0.665 18.437 8.086 1.00 40.54 H new ATOM 0 HZ1 LYS A 24 -1.675 19.461 9.959 1.00 22.01 H new ATOM 0 HZ2 LYS A 24 -2.310 17.890 9.843 1.00 22.01 H new ATOM 0 HZ3 LYS A 24 -1.132 18.246 11.014 1.00 22.01 H new ATOM 393 N HIS A 25 3.254 14.153 7.503 1.00 32.34 N ATOM 394 CA HIS A 25 3.884 12.898 7.923 1.00 2.11 C ATOM 395 C HIS A 25 4.005 11.980 6.726 1.00 72.21 C ATOM 396 O HIS A 25 3.071 11.865 5.956 1.00 55.04 O ATOM 397 CB HIS A 25 3.068 12.212 9.065 1.00 41.45 C ATOM 398 CG HIS A 25 3.505 10.808 9.425 1.00 44.22 C ATOM 399 ND1 HIS A 25 4.289 10.503 10.508 1.00 14.33 N ATOM 400 CD2 HIS A 25 3.223 9.624 8.829 1.00 72.53 C ATOM 401 CE1 HIS A 25 4.472 9.202 10.564 1.00 60.11 C ATOM 402 NE2 HIS A 25 3.832 8.647 9.556 1.00 61.10 N ATOM 0 H HIS A 25 2.254 14.069 7.320 1.00 32.34 H new ATOM 0 HA HIS A 25 4.877 13.114 8.317 1.00 2.11 H new ATOM 0 HB2 HIS A 25 3.132 12.834 9.958 1.00 41.45 H new ATOM 0 HB3 HIS A 25 2.019 12.183 8.771 1.00 41.45 H new ATOM 0 HD1 HIS A 25 4.671 11.180 11.168 1.00 14.33 H new ATOM 0 HD2 HIS A 25 2.625 9.482 7.941 1.00 72.53 H new ATOM 0 HE1 HIS A 25 5.050 8.677 11.311 1.00 60.11 H new ATOM 411 N LEU A 26 5.136 11.330 6.595 1.00 34.45 N ATOM 412 CA LEU A 26 5.402 10.443 5.481 1.00 12.33 C ATOM 413 C LEU A 26 6.034 9.140 6.010 1.00 74.13 C ATOM 414 O LEU A 26 7.165 9.142 6.490 1.00 50.12 O ATOM 415 CB LEU A 26 6.345 11.181 4.507 1.00 45.53 C ATOM 416 CG LEU A 26 6.784 10.485 3.218 1.00 22.22 C ATOM 417 CD1 LEU A 26 5.609 10.075 2.381 1.00 52.00 C ATOM 418 CD2 LEU A 26 7.624 11.427 2.418 1.00 24.33 C ATOM 0 H LEU A 26 5.905 11.400 7.261 1.00 34.45 H new ATOM 0 HA LEU A 26 4.486 10.175 4.955 1.00 12.33 H new ATOM 0 HB2 LEU A 26 5.859 12.115 4.226 1.00 45.53 H new ATOM 0 HB3 LEU A 26 7.246 11.444 5.060 1.00 45.53 H new ATOM 0 HG LEU A 26 7.344 9.591 3.494 1.00 22.22 H new ATOM 0 HD11 LEU A 26 5.962 9.584 1.474 1.00 52.00 H new ATOM 0 HD12 LEU A 26 4.982 9.385 2.947 1.00 52.00 H new ATOM 0 HD13 LEU A 26 5.028 10.957 2.113 1.00 52.00 H new ATOM 0 HD21 LEU A 26 7.942 10.939 1.497 1.00 24.33 H new ATOM 0 HD22 LEU A 26 7.043 12.317 2.175 1.00 24.33 H new ATOM 0 HD23 LEU A 26 8.501 11.714 2.998 1.00 24.33 H new ATOM 430 N LYS A 27 5.280 8.056 5.959 1.00 52.44 N ATOM 431 CA LYS A 27 5.709 6.774 6.434 1.00 50.52 C ATOM 432 C LYS A 27 5.838 5.833 5.247 1.00 33.01 C ATOM 433 O LYS A 27 4.853 5.531 4.583 1.00 14.10 O ATOM 434 CB LYS A 27 4.678 6.230 7.409 1.00 24.15 C ATOM 435 CG LYS A 27 5.099 4.975 8.091 1.00 53.41 C ATOM 436 CD LYS A 27 6.368 5.215 8.861 1.00 2.32 C ATOM 437 CE LYS A 27 6.819 3.977 9.508 1.00 1.31 C ATOM 438 NZ LYS A 27 8.092 4.168 10.237 1.00 63.44 N ATOM 0 H LYS A 27 4.335 8.054 5.576 1.00 52.44 H new ATOM 0 HA LYS A 27 6.670 6.863 6.941 1.00 50.52 H new ATOM 0 HB2 LYS A 27 4.468 6.989 8.163 1.00 24.15 H new ATOM 0 HB3 LYS A 27 3.747 6.047 6.873 1.00 24.15 H new ATOM 0 HG2 LYS A 27 4.313 4.635 8.765 1.00 53.41 H new ATOM 0 HG3 LYS A 27 5.253 4.185 7.356 1.00 53.41 H new ATOM 0 HD2 LYS A 27 7.143 5.585 8.190 1.00 2.32 H new ATOM 0 HD3 LYS A 27 6.203 5.986 9.613 1.00 2.32 H new ATOM 0 HE2 LYS A 27 6.053 3.629 10.201 1.00 1.31 H new ATOM 0 HE3 LYS A 27 6.945 3.199 8.755 1.00 1.31 H new ATOM 0 HZ1 LYS A 27 8.376 3.271 10.680 1.00 63.44 H new ATOM 0 HZ2 LYS A 27 8.830 4.475 9.572 1.00 63.44 H new ATOM 0 HZ3 LYS A 27 7.966 4.892 10.973 1.00 63.44 H new ATOM 452 N ILE A 28 7.037 5.403 4.968 1.00 42.45 N ATOM 453 CA ILE A 28 7.294 4.610 3.783 1.00 25.23 C ATOM 454 C ILE A 28 7.694 3.168 4.133 1.00 53.55 C ATOM 455 O ILE A 28 8.803 2.917 4.620 1.00 23.24 O ATOM 456 CB ILE A 28 8.367 5.318 2.934 1.00 41.44 C ATOM 457 CG1 ILE A 28 7.932 6.750 2.745 1.00 24.45 C ATOM 458 CG2 ILE A 28 8.558 4.677 1.578 1.00 1.14 C ATOM 459 CD1 ILE A 28 8.766 7.511 1.811 1.00 22.14 C ATOM 0 H ILE A 28 7.859 5.586 5.543 1.00 42.45 H new ATOM 0 HA ILE A 28 6.376 4.529 3.201 1.00 25.23 H new ATOM 0 HB ILE A 28 9.320 5.245 3.457 1.00 41.44 H new ATOM 0 HG12 ILE A 28 6.902 6.761 2.388 1.00 24.45 H new ATOM 0 HG13 ILE A 28 7.939 7.251 3.713 1.00 24.45 H new ATOM 0 HG21 ILE A 28 9.326 5.218 1.025 1.00 1.14 H new ATOM 0 HG22 ILE A 28 8.866 3.639 1.706 1.00 1.14 H new ATOM 0 HG23 ILE A 28 7.620 4.711 1.024 1.00 1.14 H new ATOM 0 HD11 ILE A 28 8.387 8.530 1.731 1.00 22.14 H new ATOM 0 HD12 ILE A 28 9.793 7.534 2.176 1.00 22.14 H new ATOM 0 HD13 ILE A 28 8.740 7.036 0.830 1.00 22.14 H new ATOM 471 N LEU A 29 6.784 2.240 3.905 1.00 71.02 N ATOM 472 CA LEU A 29 7.009 0.828 4.200 1.00 1.41 C ATOM 473 C LEU A 29 6.947 -0.027 2.929 1.00 33.31 C ATOM 474 O LEU A 29 6.187 0.265 2.023 1.00 52.03 O ATOM 475 CB LEU A 29 6.053 0.274 5.307 1.00 25.50 C ATOM 476 CG LEU A 29 4.520 0.381 5.101 1.00 23.11 C ATOM 477 CD1 LEU A 29 3.810 -0.476 6.133 1.00 33.11 C ATOM 478 CD2 LEU A 29 4.041 1.819 5.264 1.00 2.24 C ATOM 0 H LEU A 29 5.865 2.439 3.510 1.00 71.02 H new ATOM 0 HA LEU A 29 8.019 0.759 4.605 1.00 1.41 H new ATOM 0 HB2 LEU A 29 6.293 -0.780 5.451 1.00 25.50 H new ATOM 0 HB3 LEU A 29 6.296 0.786 6.238 1.00 25.50 H new ATOM 0 HG LEU A 29 4.293 0.041 4.091 1.00 23.11 H new ATOM 0 HD11 LEU A 29 2.732 -0.401 5.989 1.00 33.11 H new ATOM 0 HD12 LEU A 29 4.120 -1.515 6.019 1.00 33.11 H new ATOM 0 HD13 LEU A 29 4.067 -0.128 7.134 1.00 33.11 H new ATOM 0 HD21 LEU A 29 2.962 1.862 5.114 1.00 2.24 H new ATOM 0 HD22 LEU A 29 4.282 2.171 6.267 1.00 2.24 H new ATOM 0 HD23 LEU A 29 4.536 2.453 4.528 1.00 2.24 H new ATOM 490 N ASN A 30 7.760 -1.055 2.852 1.00 63.21 N ATOM 491 CA ASN A 30 7.784 -1.920 1.666 1.00 43.35 C ATOM 492 C ASN A 30 7.061 -3.224 1.945 1.00 51.32 C ATOM 493 O ASN A 30 7.429 -3.956 2.859 1.00 41.42 O ATOM 494 CB ASN A 30 9.230 -2.215 1.240 1.00 11.15 C ATOM 495 CG ASN A 30 9.349 -3.090 -0.020 1.00 3.03 C ATOM 496 OD1 ASN A 30 10.287 -3.877 -0.147 1.00 21.12 O ATOM 497 ND2 ASN A 30 8.440 -2.935 -0.965 1.00 3.12 N ATOM 0 H ASN A 30 8.416 -1.323 3.586 1.00 63.21 H new ATOM 0 HA ASN A 30 7.276 -1.396 0.856 1.00 43.35 H new ATOM 0 HB2 ASN A 30 9.745 -1.271 1.063 1.00 11.15 H new ATOM 0 HB3 ASN A 30 9.746 -2.710 2.063 1.00 11.15 H new ATOM 0 HD21 ASN A 30 8.504 -3.475 -1.828 1.00 3.12 H new ATOM 0 HD22 ASN A 30 7.673 -2.275 -0.832 1.00 3.12 H new ATOM 504 N THR A 31 6.034 -3.508 1.177 1.00 15.23 N ATOM 505 CA THR A 31 5.295 -4.728 1.353 1.00 24.34 C ATOM 506 C THR A 31 5.699 -5.739 0.274 1.00 33.21 C ATOM 507 O THR A 31 5.495 -5.488 -0.926 1.00 40.41 O ATOM 508 CB THR A 31 3.798 -4.474 1.231 1.00 23.42 C ATOM 509 OG1 THR A 31 3.429 -3.352 2.040 1.00 72.41 O ATOM 510 CG2 THR A 31 3.012 -5.694 1.685 1.00 11.03 C ATOM 0 H THR A 31 5.695 -2.908 0.425 1.00 15.23 H new ATOM 0 HA THR A 31 5.519 -5.118 2.346 1.00 24.34 H new ATOM 0 HB THR A 31 3.567 -4.269 0.186 1.00 23.42 H new ATOM 0 HG1 THR A 31 3.344 -3.636 2.974 1.00 72.41 H new ATOM 0 HG21 THR A 31 1.944 -5.495 1.591 1.00 11.03 H new ATOM 0 HG22 THR A 31 3.277 -6.550 1.064 1.00 11.03 H new ATOM 0 HG23 THR A 31 3.250 -5.913 2.726 1.00 11.03 H new ATOM 518 N PRO A 32 6.261 -6.885 0.694 1.00 21.35 N ATOM 519 CA PRO A 32 6.716 -7.979 -0.200 1.00 11.14 C ATOM 520 C PRO A 32 5.686 -8.394 -1.239 1.00 42.22 C ATOM 521 O PRO A 32 6.020 -8.688 -2.383 1.00 3.14 O ATOM 522 CB PRO A 32 6.896 -9.132 0.776 1.00 62.31 C ATOM 523 CG PRO A 32 7.341 -8.478 2.022 1.00 3.34 C ATOM 524 CD PRO A 32 6.531 -7.214 2.108 1.00 42.32 C ATOM 0 HA PRO A 32 7.596 -7.680 -0.770 1.00 11.14 H new ATOM 0 HB2 PRO A 32 5.965 -9.680 0.923 1.00 62.31 H new ATOM 0 HB3 PRO A 32 7.634 -9.849 0.416 1.00 62.31 H new ATOM 0 HG2 PRO A 32 7.168 -9.118 2.887 1.00 3.34 H new ATOM 0 HG3 PRO A 32 8.409 -8.261 1.995 1.00 3.34 H new ATOM 0 HD2 PRO A 32 5.609 -7.365 2.669 1.00 42.32 H new ATOM 0 HD3 PRO A 32 7.081 -6.417 2.608 1.00 42.32 H new ATOM 532 N ASN A 33 4.437 -8.409 -0.839 1.00 40.25 N ATOM 533 CA ASN A 33 3.385 -8.908 -1.703 1.00 24.11 C ATOM 534 C ASN A 33 2.759 -7.817 -2.549 1.00 74.44 C ATOM 535 O ASN A 33 1.749 -8.048 -3.216 1.00 74.22 O ATOM 536 CB ASN A 33 2.305 -9.624 -0.890 1.00 50.50 C ATOM 537 CG ASN A 33 2.862 -10.740 -0.032 1.00 72.51 C ATOM 538 OD1 ASN A 33 3.176 -10.533 1.140 1.00 65.51 O ATOM 539 ND2 ASN A 33 3.051 -11.896 -0.610 1.00 54.13 N ATOM 0 H ASN A 33 4.121 -8.084 0.075 1.00 40.25 H new ATOM 0 HA ASN A 33 3.855 -9.619 -2.383 1.00 24.11 H new ATOM 0 HB2 ASN A 33 1.797 -8.901 -0.253 1.00 50.50 H new ATOM 0 HB3 ASN A 33 1.556 -10.032 -1.569 1.00 50.50 H new ATOM 0 HD21 ASN A 33 3.472 -12.665 -0.088 1.00 54.13 H new ATOM 0 HD22 ASN A 33 2.778 -12.030 -1.584 1.00 54.13 H new ATOM 546 N CYS A 34 3.345 -6.640 -2.543 1.00 11.45 N ATOM 547 CA CYS A 34 2.810 -5.560 -3.336 1.00 25.32 C ATOM 548 C CYS A 34 3.920 -4.750 -3.993 1.00 24.34 C ATOM 549 O CYS A 34 4.353 -5.051 -5.106 1.00 10.03 O ATOM 550 CB CYS A 34 1.928 -4.614 -2.496 1.00 51.14 C ATOM 551 SG CYS A 34 0.488 -5.356 -1.676 1.00 24.03 S ATOM 0 H CYS A 34 4.181 -6.410 -2.005 1.00 11.45 H new ATOM 0 HA CYS A 34 2.195 -6.022 -4.108 1.00 25.32 H new ATOM 0 HB2 CYS A 34 2.555 -4.153 -1.732 1.00 51.14 H new ATOM 0 HB3 CYS A 34 1.575 -3.813 -3.145 1.00 51.14 H new ATOM 556 N ALA A 35 4.429 -3.792 -3.240 1.00 3.22 N ATOM 557 CA ALA A 35 5.363 -2.785 -3.679 1.00 21.32 C ATOM 558 C ALA A 35 5.507 -1.853 -2.496 1.00 42.13 C ATOM 559 O ALA A 35 5.243 -2.279 -1.351 1.00 71.01 O ATOM 560 CB ALA A 35 4.780 -2.026 -4.876 1.00 44.22 C ATOM 0 H ALA A 35 4.186 -3.695 -2.254 1.00 3.22 H new ATOM 0 HA ALA A 35 6.318 -3.208 -3.992 1.00 21.32 H new ATOM 0 HB1 ALA A 35 5.489 -1.266 -5.205 1.00 44.22 H new ATOM 0 HB2 ALA A 35 4.591 -2.723 -5.692 1.00 44.22 H new ATOM 0 HB3 ALA A 35 3.845 -1.548 -4.583 1.00 44.22 H new ATOM 566 N LEU A 36 5.921 -0.632 -2.717 1.00 42.04 N ATOM 567 CA LEU A 36 5.977 0.333 -1.639 1.00 25.13 C ATOM 568 C LEU A 36 4.619 0.804 -1.219 1.00 42.41 C ATOM 569 O LEU A 36 3.719 0.989 -2.031 1.00 60.25 O ATOM 570 CB LEU A 36 6.892 1.528 -1.926 1.00 73.24 C ATOM 571 CG LEU A 36 8.390 1.340 -1.658 1.00 15.42 C ATOM 572 CD1 LEU A 36 8.642 1.124 -0.179 1.00 50.03 C ATOM 573 CD2 LEU A 36 8.972 0.201 -2.466 1.00 31.30 C ATOM 0 H LEU A 36 6.223 -0.280 -3.625 1.00 42.04 H new ATOM 0 HA LEU A 36 6.422 -0.213 -0.807 1.00 25.13 H new ATOM 0 HB2 LEU A 36 6.768 1.806 -2.973 1.00 73.24 H new ATOM 0 HB3 LEU A 36 6.545 2.371 -1.329 1.00 73.24 H new ATOM 0 HG LEU A 36 8.894 2.254 -1.974 1.00 15.42 H new ATOM 0 HD11 LEU A 36 9.710 0.992 -0.007 1.00 50.03 H new ATOM 0 HD12 LEU A 36 8.289 1.990 0.381 1.00 50.03 H new ATOM 0 HD13 LEU A 36 8.109 0.234 0.155 1.00 50.03 H new ATOM 0 HD21 LEU A 36 10.035 0.104 -2.245 1.00 31.30 H new ATOM 0 HD22 LEU A 36 8.461 -0.727 -2.207 1.00 31.30 H new ATOM 0 HD23 LEU A 36 8.840 0.404 -3.529 1.00 31.30 H new ATOM 585 N GLN A 37 4.506 0.973 0.043 1.00 44.35 N ATOM 586 CA GLN A 37 3.328 1.453 0.718 1.00 70.30 C ATOM 587 C GLN A 37 3.694 2.706 1.401 1.00 35.10 C ATOM 588 O GLN A 37 4.553 2.720 2.284 1.00 50.43 O ATOM 589 CB GLN A 37 2.836 0.428 1.731 1.00 24.42 C ATOM 590 CG GLN A 37 1.652 -0.408 1.288 1.00 41.51 C ATOM 591 CD GLN A 37 1.789 -0.954 -0.108 1.00 10.51 C ATOM 592 OE1 GLN A 37 1.335 -0.351 -1.065 1.00 32.23 O ATOM 593 NE2 GLN A 37 2.445 -2.056 -0.242 1.00 75.50 N ATOM 0 H GLN A 37 5.272 0.772 0.686 1.00 44.35 H new ATOM 0 HA GLN A 37 2.523 1.622 0.003 1.00 70.30 H new ATOM 0 HB2 GLN A 37 3.661 -0.242 1.975 1.00 24.42 H new ATOM 0 HB3 GLN A 37 2.567 0.950 2.649 1.00 24.42 H new ATOM 0 HG2 GLN A 37 1.524 -1.238 1.983 1.00 41.51 H new ATOM 0 HG3 GLN A 37 0.748 0.198 1.345 1.00 41.51 H new ATOM 0 HE21 GLN A 37 2.811 -2.535 0.581 1.00 75.50 H new ATOM 0 HE22 GLN A 37 2.598 -2.449 -1.171 1.00 75.50 H new ATOM 602 N ILE A 38 3.109 3.758 0.993 1.00 10.15 N ATOM 603 CA ILE A 38 3.459 5.004 1.527 1.00 70.15 C ATOM 604 C ILE A 38 2.264 5.631 2.197 1.00 70.31 C ATOM 605 O ILE A 38 1.215 5.753 1.601 1.00 52.45 O ATOM 606 CB ILE A 38 4.043 5.915 0.424 1.00 72.42 C ATOM 607 CG1 ILE A 38 5.210 5.181 -0.266 1.00 15.44 C ATOM 608 CG2 ILE A 38 4.521 7.207 1.015 1.00 13.40 C ATOM 609 CD1 ILE A 38 6.013 6.011 -1.239 1.00 52.32 C ATOM 0 H ILE A 38 2.377 3.780 0.283 1.00 10.15 H new ATOM 0 HA ILE A 38 4.232 4.869 2.283 1.00 70.15 H new ATOM 0 HB ILE A 38 3.269 6.141 -0.309 1.00 72.42 H new ATOM 0 HG12 ILE A 38 5.883 4.801 0.503 1.00 15.44 H new ATOM 0 HG13 ILE A 38 4.810 4.316 -0.796 1.00 15.44 H new ATOM 0 HG21 ILE A 38 4.930 7.839 0.226 1.00 13.40 H new ATOM 0 HG22 ILE A 38 3.686 7.719 1.494 1.00 13.40 H new ATOM 0 HG23 ILE A 38 5.295 7.004 1.755 1.00 13.40 H new ATOM 0 HD11 ILE A 38 6.808 5.401 -1.668 1.00 52.32 H new ATOM 0 HD12 ILE A 38 5.361 6.370 -2.035 1.00 52.32 H new ATOM 0 HD13 ILE A 38 6.450 6.862 -0.717 1.00 52.32 H new ATOM 621 N VAL A 39 2.409 5.973 3.439 1.00 11.25 N ATOM 622 CA VAL A 39 1.338 6.588 4.183 1.00 21.41 C ATOM 623 C VAL A 39 1.707 8.029 4.477 1.00 3.40 C ATOM 624 O VAL A 39 2.795 8.310 4.984 1.00 22.22 O ATOM 625 CB VAL A 39 1.060 5.831 5.515 1.00 45.42 C ATOM 626 CG1 VAL A 39 -0.086 6.465 6.286 1.00 12.52 C ATOM 627 CG2 VAL A 39 0.780 4.356 5.257 1.00 22.03 C ATOM 0 H VAL A 39 3.269 5.837 3.971 1.00 11.25 H new ATOM 0 HA VAL A 39 0.429 6.546 3.583 1.00 21.41 H new ATOM 0 HB VAL A 39 1.958 5.908 6.127 1.00 45.42 H new ATOM 0 HG11 VAL A 39 -0.253 5.912 7.210 1.00 12.52 H new ATOM 0 HG12 VAL A 39 0.163 7.500 6.522 1.00 12.52 H new ATOM 0 HG13 VAL A 39 -0.991 6.439 5.679 1.00 12.52 H new ATOM 0 HG21 VAL A 39 0.589 3.851 6.204 1.00 22.03 H new ATOM 0 HG22 VAL A 39 -0.093 4.259 4.612 1.00 22.03 H new ATOM 0 HG23 VAL A 39 1.643 3.901 4.771 1.00 22.03 H new ATOM 637 N ALA A 40 0.826 8.930 4.162 1.00 2.23 N ATOM 638 CA ALA A 40 1.084 10.318 4.360 1.00 73.32 C ATOM 639 C ALA A 40 -0.069 10.998 5.058 1.00 4.31 C ATOM 640 O ALA A 40 -1.190 10.510 5.074 1.00 31.11 O ATOM 641 CB ALA A 40 1.390 10.996 3.042 1.00 65.23 C ATOM 0 H ALA A 40 -0.089 8.721 3.762 1.00 2.23 H new ATOM 0 HA ALA A 40 1.958 10.407 5.005 1.00 73.32 H new ATOM 0 HB1 ALA A 40 1.584 12.055 3.214 1.00 65.23 H new ATOM 0 HB2 ALA A 40 2.268 10.535 2.591 1.00 65.23 H new ATOM 0 HB3 ALA A 40 0.538 10.888 2.371 1.00 65.23 H new ATOM 647 N ARG A 41 0.222 12.096 5.643 1.00 33.44 N ATOM 648 CA ARG A 41 -0.741 12.895 6.333 1.00 71.24 C ATOM 649 C ARG A 41 -0.930 14.194 5.612 1.00 21.24 C ATOM 650 O ARG A 41 0.045 14.843 5.241 1.00 73.21 O ATOM 651 CB ARG A 41 -0.287 13.148 7.739 1.00 42.04 C ATOM 652 CG ARG A 41 -1.057 12.428 8.810 1.00 23.23 C ATOM 653 CD ARG A 41 -2.434 13.014 8.917 1.00 13.41 C ATOM 654 NE ARG A 41 -3.233 12.389 9.969 1.00 53.11 N ATOM 655 CZ ARG A 41 -4.221 12.990 10.645 1.00 53.13 C ATOM 656 NH1 ARG A 41 -4.407 14.299 10.552 1.00 41.23 N ATOM 657 NH2 ARG A 41 -4.982 12.279 11.457 1.00 11.30 N ATOM 0 H ARG A 41 1.165 12.485 5.661 1.00 33.44 H new ATOM 0 HA ARG A 41 -1.691 12.362 6.362 1.00 71.24 H new ATOM 0 HB2 ARG A 41 0.763 12.865 7.819 1.00 42.04 H new ATOM 0 HB3 ARG A 41 -0.344 14.219 7.933 1.00 42.04 H new ATOM 0 HG2 ARG A 41 -1.120 11.365 8.575 1.00 23.23 H new ATOM 0 HG3 ARG A 41 -0.539 12.514 9.765 1.00 23.23 H new ATOM 0 HD2 ARG A 41 -2.355 14.083 9.113 1.00 13.41 H new ATOM 0 HD3 ARG A 41 -2.947 12.902 7.962 1.00 13.41 H new ATOM 0 HE ARG A 41 -3.022 11.420 10.207 1.00 53.11 H new ATOM 0 HH11 ARG A 41 -3.794 14.860 9.961 1.00 41.23 H new ATOM 0 HH12 ARG A 41 -5.163 14.745 11.072 1.00 41.23 H new ATOM 0 HH21 ARG A 41 -4.816 11.279 11.566 1.00 11.30 H new ATOM 0 HH22 ARG A 41 -5.736 12.730 11.975 1.00 11.30 H new ATOM 671 N LEU A 42 -2.158 14.567 5.423 1.00 40.54 N ATOM 672 CA LEU A 42 -2.491 15.771 4.683 1.00 34.04 C ATOM 673 C LEU A 42 -2.477 16.992 5.576 1.00 43.23 C ATOM 674 O LEU A 42 -2.905 16.934 6.713 1.00 71.43 O ATOM 675 CB LEU A 42 -3.850 15.616 3.998 1.00 72.02 C ATOM 676 CG LEU A 42 -3.946 14.491 2.983 1.00 30.30 C ATOM 677 CD1 LEU A 42 -5.306 14.471 2.356 1.00 45.32 C ATOM 678 CD2 LEU A 42 -2.876 14.631 1.926 1.00 54.11 C ATOM 0 H LEU A 42 -2.967 14.053 5.773 1.00 40.54 H new ATOM 0 HA LEU A 42 -1.729 15.916 3.918 1.00 34.04 H new ATOM 0 HB2 LEU A 42 -4.608 15.455 4.765 1.00 72.02 H new ATOM 0 HB3 LEU A 42 -4.095 16.554 3.499 1.00 72.02 H new ATOM 0 HG LEU A 42 -3.789 13.545 3.502 1.00 30.30 H new ATOM 0 HD11 LEU A 42 -5.360 13.659 1.630 1.00 45.32 H new ATOM 0 HD12 LEU A 42 -6.060 14.319 3.128 1.00 45.32 H new ATOM 0 HD13 LEU A 42 -5.489 15.420 1.853 1.00 45.32 H new ATOM 0 HD21 LEU A 42 -2.964 13.814 1.209 1.00 54.11 H new ATOM 0 HD22 LEU A 42 -2.998 15.583 1.409 1.00 54.11 H new ATOM 0 HD23 LEU A 42 -1.893 14.597 2.396 1.00 54.11 H new ATOM 690 N LYS A 43 -1.918 18.060 5.075 1.00 42.55 N ATOM 691 CA LYS A 43 -1.878 19.333 5.785 1.00 53.44 C ATOM 692 C LYS A 43 -3.119 20.200 5.541 1.00 23.22 C ATOM 693 O LYS A 43 -3.669 20.771 6.470 1.00 1.44 O ATOM 694 CB LYS A 43 -0.618 20.107 5.383 1.00 41.53 C ATOM 695 CG LYS A 43 0.666 19.369 5.708 1.00 53.22 C ATOM 696 CD LYS A 43 1.914 20.105 5.241 1.00 12.22 C ATOM 697 CE LYS A 43 2.061 21.458 5.905 1.00 61.40 C ATOM 698 NZ LYS A 43 3.315 22.115 5.517 1.00 64.25 N ATOM 0 H LYS A 43 -1.472 18.083 4.158 1.00 42.55 H new ATOM 0 HA LYS A 43 -1.861 19.101 6.850 1.00 53.44 H new ATOM 0 HB2 LYS A 43 -0.651 20.311 4.313 1.00 41.53 H new ATOM 0 HB3 LYS A 43 -0.614 21.071 5.892 1.00 41.53 H new ATOM 0 HG2 LYS A 43 0.725 19.213 6.785 1.00 53.22 H new ATOM 0 HG3 LYS A 43 0.638 18.383 5.244 1.00 53.22 H new ATOM 0 HD2 LYS A 43 2.794 19.499 5.457 1.00 12.22 H new ATOM 0 HD3 LYS A 43 1.874 20.235 4.160 1.00 12.22 H new ATOM 0 HE2 LYS A 43 1.217 22.092 5.632 1.00 61.40 H new ATOM 0 HE3 LYS A 43 2.032 21.338 6.988 1.00 61.40 H new ATOM 0 HZ1 LYS A 43 3.384 23.039 5.990 1.00 64.25 H new ATOM 0 HZ2 LYS A 43 4.120 21.521 5.800 1.00 64.25 H new ATOM 0 HZ3 LYS A 43 3.331 22.251 4.486 1.00 64.25 H new ATOM 712 N ASN A 44 -3.580 20.263 4.308 1.00 4.32 N ATOM 713 CA ASN A 44 -4.715 21.153 3.978 1.00 42.24 C ATOM 714 C ASN A 44 -6.055 20.538 4.306 1.00 74.40 C ATOM 715 O ASN A 44 -6.918 21.182 4.888 1.00 34.21 O ATOM 716 CB ASN A 44 -4.663 21.638 2.519 1.00 22.20 C ATOM 717 CG ASN A 44 -3.494 22.579 2.235 1.00 21.13 C ATOM 718 OD1 ASN A 44 -2.436 22.501 2.865 1.00 30.14 O ATOM 719 ND2 ASN A 44 -3.674 23.466 1.297 1.00 24.23 N ATOM 0 H ASN A 44 -3.208 19.729 3.523 1.00 4.32 H new ATOM 0 HA ASN A 44 -4.606 22.028 4.619 1.00 42.24 H new ATOM 0 HB2 ASN A 44 -4.593 20.774 1.859 1.00 22.20 H new ATOM 0 HB3 ASN A 44 -5.596 22.147 2.279 1.00 22.20 H new ATOM 0 HD21 ASN A 44 -2.928 24.122 1.065 1.00 24.23 H new ATOM 0 HD22 ASN A 44 -4.561 23.504 0.795 1.00 24.23 H new ATOM 726 N ASN A 45 -6.212 19.288 3.954 1.00 43.14 N ATOM 727 CA ASN A 45 -7.454 18.550 4.236 1.00 44.21 C ATOM 728 C ASN A 45 -7.348 17.925 5.617 1.00 44.13 C ATOM 729 O ASN A 45 -8.342 17.732 6.334 1.00 5.24 O ATOM 730 CB ASN A 45 -7.650 17.472 3.154 1.00 75.54 C ATOM 731 CG ASN A 45 -8.824 16.544 3.397 1.00 34.22 C ATOM 732 OD1 ASN A 45 -9.819 16.899 4.022 1.00 2.21 O ATOM 733 ND2 ASN A 45 -8.726 15.355 2.878 1.00 33.41 N ATOM 0 H ASN A 45 -5.501 18.742 3.468 1.00 43.14 H new ATOM 0 HA ASN A 45 -8.315 19.218 4.220 1.00 44.21 H new ATOM 0 HB2 ASN A 45 -7.784 17.963 2.190 1.00 75.54 H new ATOM 0 HB3 ASN A 45 -6.740 16.876 3.084 1.00 75.54 H new ATOM 0 HD21 ASN A 45 -9.490 14.687 2.985 1.00 33.41 H new ATOM 0 HD22 ASN A 45 -7.886 15.091 2.364 1.00 33.41 H new ATOM 740 N ASN A 46 -6.122 17.658 5.971 1.00 23.14 N ATOM 741 CA ASN A 46 -5.707 17.114 7.248 1.00 13.11 C ATOM 742 C ASN A 46 -6.404 15.816 7.646 1.00 74.52 C ATOM 743 O ASN A 46 -7.334 15.792 8.463 1.00 15.22 O ATOM 744 CB ASN A 46 -5.746 18.144 8.358 1.00 2.34 C ATOM 745 CG ASN A 46 -5.080 17.664 9.630 1.00 23.13 C ATOM 746 OD1 ASN A 46 -4.115 16.895 9.590 1.00 51.42 O ATOM 747 ND2 ASN A 46 -5.576 18.095 10.750 1.00 25.05 N ATOM 0 H ASN A 46 -5.334 17.821 5.344 1.00 23.14 H new ATOM 0 HA ASN A 46 -4.664 16.836 7.096 1.00 13.11 H new ATOM 0 HB2 ASN A 46 -5.255 19.056 8.018 1.00 2.34 H new ATOM 0 HB3 ASN A 46 -6.783 18.402 8.572 1.00 2.34 H new ATOM 0 HD21 ASN A 46 -5.167 17.799 11.636 1.00 25.05 H new ATOM 0 HD22 ASN A 46 -6.374 18.730 10.743 1.00 25.05 H new ATOM 754 N ARG A 47 -6.002 14.773 6.991 1.00 23.11 N ATOM 755 CA ARG A 47 -6.377 13.446 7.289 1.00 32.22 C ATOM 756 C ARG A 47 -5.224 12.573 6.871 1.00 44.20 C ATOM 757 O ARG A 47 -4.305 13.058 6.203 1.00 74.41 O ATOM 758 CB ARG A 47 -7.611 13.041 6.530 1.00 11.53 C ATOM 759 CG ARG A 47 -7.435 12.903 5.043 1.00 1.00 C ATOM 760 CD ARG A 47 -8.680 12.306 4.397 1.00 60.43 C ATOM 761 NE ARG A 47 -8.528 12.114 2.941 1.00 42.23 N ATOM 762 CZ ARG A 47 -9.343 11.353 2.181 1.00 52.30 C ATOM 763 NH1 ARG A 47 -10.373 10.736 2.729 1.00 15.12 N ATOM 764 NH2 ARG A 47 -9.115 11.224 0.880 1.00 32.53 N ATOM 0 H ARG A 47 -5.370 14.839 6.193 1.00 23.11 H new ATOM 0 HA ARG A 47 -6.603 13.348 8.351 1.00 32.22 H new ATOM 0 HB2 ARG A 47 -7.966 12.090 6.927 1.00 11.53 H new ATOM 0 HB3 ARG A 47 -8.392 13.777 6.720 1.00 11.53 H new ATOM 0 HG2 ARG A 47 -7.227 13.880 4.606 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -6.573 12.270 4.833 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.903 11.347 4.865 1.00 60.43 H new ATOM 0 HD3 ARG A 47 -9.532 12.959 4.587 1.00 60.43 H new ATOM 0 HE ARG A 47 -7.754 12.589 2.478 1.00 42.23 H new ATOM 0 HH11 ARG A 47 -10.554 10.834 3.728 1.00 15.12 H new ATOM 0 HH12 ARG A 47 -10.988 10.161 2.153 1.00 15.12 H new ATOM 0 HH21 ARG A 47 -8.322 11.701 0.452 1.00 32.53 H new ATOM 0 HH22 ARG A 47 -9.733 10.648 0.309 1.00 32.53 H new ATOM 778 N GLN A 48 -5.242 11.338 7.235 1.00 11.33 N ATOM 779 CA GLN A 48 -4.208 10.455 6.863 1.00 22.32 C ATOM 780 C GLN A 48 -4.621 9.698 5.604 1.00 13.22 C ATOM 781 O GLN A 48 -5.769 9.260 5.486 1.00 54.02 O ATOM 782 CB GLN A 48 -3.930 9.505 8.005 1.00 60.51 C ATOM 783 CG GLN A 48 -2.768 8.620 7.751 1.00 22.45 C ATOM 784 CD GLN A 48 -2.520 7.646 8.874 1.00 30.54 C ATOM 785 OE1 GLN A 48 -3.067 6.547 8.884 1.00 64.20 O ATOM 786 NE2 GLN A 48 -1.692 8.027 9.807 1.00 21.11 N ATOM 0 H GLN A 48 -5.979 10.917 7.801 1.00 11.33 H new ATOM 0 HA GLN A 48 -3.295 11.010 6.646 1.00 22.32 H new ATOM 0 HB2 GLN A 48 -3.750 10.080 8.913 1.00 60.51 H new ATOM 0 HB3 GLN A 48 -4.814 8.893 8.185 1.00 60.51 H new ATOM 0 HG2 GLN A 48 -2.933 8.067 6.826 1.00 22.45 H new ATOM 0 HG3 GLN A 48 -1.877 9.231 7.602 1.00 22.45 H new ATOM 0 HE21 GLN A 48 -1.260 8.950 9.759 1.00 21.11 H new ATOM 0 HE22 GLN A 48 -1.477 7.402 10.584 1.00 21.11 H new ATOM 795 N VAL A 49 -3.709 9.574 4.672 1.00 31.42 N ATOM 796 CA VAL A 49 -3.955 8.905 3.414 1.00 64.21 C ATOM 797 C VAL A 49 -2.803 8.026 3.033 1.00 13.45 C ATOM 798 O VAL A 49 -1.719 8.116 3.596 1.00 35.45 O ATOM 799 CB VAL A 49 -4.183 9.899 2.242 1.00 60.31 C ATOM 800 CG1 VAL A 49 -5.497 10.634 2.376 1.00 33.01 C ATOM 801 CG2 VAL A 49 -3.035 10.898 2.146 1.00 63.23 C ATOM 0 H VAL A 49 -2.761 9.939 4.765 1.00 31.42 H new ATOM 0 HA VAL A 49 -4.859 8.317 3.572 1.00 64.21 H new ATOM 0 HB VAL A 49 -4.219 9.310 1.326 1.00 60.31 H new ATOM 0 HG11 VAL A 49 -5.618 11.319 1.537 1.00 33.01 H new ATOM 0 HG12 VAL A 49 -6.317 9.916 2.379 1.00 33.01 H new ATOM 0 HG13 VAL A 49 -5.505 11.198 3.309 1.00 33.01 H new ATOM 0 HG21 VAL A 49 -3.217 11.583 1.318 1.00 63.23 H new ATOM 0 HG22 VAL A 49 -2.965 11.463 3.076 1.00 63.23 H new ATOM 0 HG23 VAL A 49 -2.101 10.363 1.975 1.00 63.23 H new ATOM 811 N CYS A 50 -3.039 7.187 2.089 1.00 51.55 N ATOM 812 CA CYS A 50 -2.008 6.394 1.536 1.00 53.43 C ATOM 813 C CYS A 50 -1.623 6.963 0.187 1.00 23.23 C ATOM 814 O CYS A 50 -2.480 7.390 -0.608 1.00 54.22 O ATOM 815 CB CYS A 50 -2.408 4.923 1.445 1.00 32.51 C ATOM 816 SG CYS A 50 -2.693 4.122 3.065 1.00 74.32 S ATOM 0 H CYS A 50 -3.960 7.032 1.678 1.00 51.55 H new ATOM 0 HA CYS A 50 -1.140 6.425 2.195 1.00 53.43 H new ATOM 0 HB2 CYS A 50 -3.316 4.841 0.847 1.00 32.51 H new ATOM 0 HB3 CYS A 50 -1.627 4.378 0.915 1.00 32.51 H new ATOM 821 N ILE A 51 -0.368 7.015 -0.040 1.00 41.35 N ATOM 822 CA ILE A 51 0.208 7.546 -1.219 1.00 35.33 C ATOM 823 C ILE A 51 0.596 6.414 -2.166 1.00 12.22 C ATOM 824 O ILE A 51 1.162 5.408 -1.742 1.00 32.33 O ATOM 825 CB ILE A 51 1.461 8.378 -0.852 1.00 4.31 C ATOM 826 CG1 ILE A 51 1.115 9.617 -0.035 1.00 55.53 C ATOM 827 CG2 ILE A 51 2.239 8.761 -2.053 1.00 34.45 C ATOM 828 CD1 ILE A 51 0.271 10.611 -0.754 1.00 61.14 C ATOM 0 H ILE A 51 0.325 6.671 0.625 1.00 41.35 H new ATOM 0 HA ILE A 51 -0.519 8.188 -1.717 1.00 35.33 H new ATOM 0 HB ILE A 51 2.081 7.730 -0.232 1.00 4.31 H new ATOM 0 HG12 ILE A 51 0.596 9.306 0.872 1.00 55.53 H new ATOM 0 HG13 ILE A 51 2.040 10.102 0.277 1.00 55.53 H new ATOM 0 HG21 ILE A 51 3.110 9.344 -1.752 1.00 34.45 H new ATOM 0 HG22 ILE A 51 2.567 7.863 -2.576 1.00 34.45 H new ATOM 0 HG23 ILE A 51 1.614 9.359 -2.716 1.00 34.45 H new ATOM 0 HD11 ILE A 51 0.072 11.460 -0.100 1.00 61.14 H new ATOM 0 HD12 ILE A 51 0.794 10.955 -1.647 1.00 61.14 H new ATOM 0 HD13 ILE A 51 -0.672 10.147 -1.042 1.00 61.14 H new ATOM 840 N ASP A 52 0.255 6.582 -3.427 1.00 42.01 N ATOM 841 CA ASP A 52 0.601 5.624 -4.472 1.00 24.44 C ATOM 842 C ASP A 52 2.101 5.673 -4.753 1.00 3.14 C ATOM 843 O ASP A 52 2.672 6.755 -4.928 1.00 23.52 O ATOM 844 CB ASP A 52 -0.202 5.921 -5.740 1.00 51.53 C ATOM 845 CG ASP A 52 0.184 5.075 -6.930 1.00 24.32 C ATOM 846 OD1 ASP A 52 1.093 5.469 -7.669 1.00 51.32 O ATOM 847 OD2 ASP A 52 -0.436 4.021 -7.149 1.00 11.31 O ATOM 0 H ASP A 52 -0.272 7.388 -3.763 1.00 42.01 H new ATOM 0 HA ASP A 52 0.350 4.619 -4.134 1.00 24.44 H new ATOM 0 HB2 ASP A 52 -1.261 5.770 -5.530 1.00 51.53 H new ATOM 0 HB3 ASP A 52 -0.075 6.972 -5.999 1.00 51.53 H new ATOM 852 N PRO A 53 2.754 4.510 -4.802 1.00 72.20 N ATOM 853 CA PRO A 53 4.209 4.414 -4.980 1.00 15.41 C ATOM 854 C PRO A 53 4.686 4.735 -6.402 1.00 11.12 C ATOM 855 O PRO A 53 5.884 4.730 -6.673 1.00 24.03 O ATOM 856 CB PRO A 53 4.489 2.952 -4.661 1.00 3.02 C ATOM 857 CG PRO A 53 3.243 2.254 -5.070 1.00 4.12 C ATOM 858 CD PRO A 53 2.133 3.173 -4.677 1.00 75.05 C ATOM 0 HA PRO A 53 4.731 5.136 -4.352 1.00 15.41 H new ATOM 0 HB2 PRO A 53 5.354 2.581 -5.211 1.00 3.02 H new ATOM 0 HB3 PRO A 53 4.699 2.807 -3.601 1.00 3.02 H new ATOM 0 HG2 PRO A 53 3.234 2.061 -6.143 1.00 4.12 H new ATOM 0 HG3 PRO A 53 3.150 1.289 -4.572 1.00 4.12 H new ATOM 0 HD2 PRO A 53 1.268 3.066 -5.332 1.00 75.05 H new ATOM 0 HD3 PRO A 53 1.789 2.980 -3.661 1.00 75.05 H new ATOM 866 N LYS A 54 3.773 4.992 -7.303 1.00 2.14 N ATOM 867 CA LYS A 54 4.148 5.293 -8.667 1.00 75.42 C ATOM 868 C LYS A 54 4.111 6.792 -8.958 1.00 31.43 C ATOM 869 O LYS A 54 4.418 7.219 -10.080 1.00 61.33 O ATOM 870 CB LYS A 54 3.315 4.489 -9.665 1.00 2.54 C ATOM 871 CG LYS A 54 3.511 2.988 -9.530 1.00 53.45 C ATOM 872 CD LYS A 54 2.730 2.203 -10.567 1.00 31.22 C ATOM 873 CE LYS A 54 1.226 2.382 -10.420 1.00 64.40 C ATOM 874 NZ LYS A 54 0.490 1.620 -11.450 1.00 2.41 N ATOM 0 H LYS A 54 2.769 5.000 -7.122 1.00 2.14 H new ATOM 0 HA LYS A 54 5.186 4.983 -8.792 1.00 75.42 H new ATOM 0 HB2 LYS A 54 2.261 4.726 -9.524 1.00 2.54 H new ATOM 0 HB3 LYS A 54 3.577 4.794 -10.678 1.00 2.54 H new ATOM 0 HG2 LYS A 54 4.571 2.754 -9.625 1.00 53.45 H new ATOM 0 HG3 LYS A 54 3.203 2.673 -8.533 1.00 53.45 H new ATOM 0 HD2 LYS A 54 3.035 2.520 -11.564 1.00 31.22 H new ATOM 0 HD3 LYS A 54 2.977 1.145 -10.480 1.00 31.22 H new ATOM 0 HE2 LYS A 54 0.914 2.053 -9.429 1.00 64.40 H new ATOM 0 HE3 LYS A 54 0.974 3.440 -10.498 1.00 64.40 H new ATOM 0 HZ1 LYS A 54 -0.532 1.763 -11.323 1.00 2.41 H new ATOM 0 HZ2 LYS A 54 0.771 1.952 -12.395 1.00 2.41 H new ATOM 0 HZ3 LYS A 54 0.712 0.608 -11.358 1.00 2.41 H new ATOM 888 N LEU A 55 3.745 7.584 -7.943 1.00 3.10 N ATOM 889 CA LEU A 55 3.768 9.046 -8.038 1.00 64.14 C ATOM 890 C LEU A 55 5.141 9.562 -8.417 1.00 53.32 C ATOM 891 O LEU A 55 6.168 9.066 -7.937 1.00 12.42 O ATOM 892 CB LEU A 55 3.309 9.671 -6.727 1.00 23.32 C ATOM 893 CG LEU A 55 1.817 9.567 -6.412 1.00 71.11 C ATOM 894 CD1 LEU A 55 1.516 10.240 -5.102 1.00 62.11 C ATOM 895 CD2 LEU A 55 0.993 10.206 -7.511 1.00 45.31 C ATOM 0 H LEU A 55 3.427 7.232 -7.040 1.00 3.10 H new ATOM 0 HA LEU A 55 3.077 9.335 -8.830 1.00 64.14 H new ATOM 0 HB2 LEU A 55 3.864 9.204 -5.913 1.00 23.32 H new ATOM 0 HB3 LEU A 55 3.584 10.726 -6.736 1.00 23.32 H new ATOM 0 HG LEU A 55 1.556 8.511 -6.344 1.00 71.11 H new ATOM 0 HD11 LEU A 55 0.450 10.160 -4.888 1.00 62.11 H new ATOM 0 HD12 LEU A 55 2.083 9.757 -4.306 1.00 62.11 H new ATOM 0 HD13 LEU A 55 1.796 11.292 -5.161 1.00 62.11 H new ATOM 0 HD21 LEU A 55 -0.066 10.121 -7.268 1.00 45.31 H new ATOM 0 HD22 LEU A 55 1.261 11.259 -7.602 1.00 45.31 H new ATOM 0 HD23 LEU A 55 1.190 9.699 -8.455 1.00 45.31 H new ATOM 907 N LYS A 56 5.160 10.570 -9.266 1.00 74.40 N ATOM 908 CA LYS A 56 6.402 11.122 -9.776 1.00 31.34 C ATOM 909 C LYS A 56 7.230 11.785 -8.691 1.00 3.14 C ATOM 910 O LYS A 56 8.464 11.639 -8.675 1.00 63.42 O ATOM 911 CB LYS A 56 6.195 12.073 -10.978 1.00 10.31 C ATOM 912 CG LYS A 56 5.774 11.405 -12.307 1.00 51.11 C ATOM 913 CD LYS A 56 4.386 10.755 -12.278 1.00 53.20 C ATOM 914 CE LYS A 56 3.273 11.778 -12.063 1.00 25.50 C ATOM 915 NZ LYS A 56 3.261 12.818 -13.108 1.00 63.44 N ATOM 0 H LYS A 56 4.321 11.028 -9.621 1.00 74.40 H new ATOM 0 HA LYS A 56 6.967 10.266 -10.145 1.00 31.34 H new ATOM 0 HB2 LYS A 56 5.437 12.808 -10.708 1.00 10.31 H new ATOM 0 HB3 LYS A 56 7.123 12.620 -11.147 1.00 10.31 H new ATOM 0 HG2 LYS A 56 5.794 12.154 -13.098 1.00 51.11 H new ATOM 0 HG3 LYS A 56 6.512 10.646 -12.568 1.00 51.11 H new ATOM 0 HD2 LYS A 56 4.215 10.226 -13.216 1.00 53.20 H new ATOM 0 HD3 LYS A 56 4.352 10.011 -11.482 1.00 53.20 H new ATOM 0 HE2 LYS A 56 2.310 11.267 -12.051 1.00 25.50 H new ATOM 0 HE3 LYS A 56 3.397 12.248 -11.087 1.00 25.50 H new ATOM 0 HZ1 LYS A 56 2.372 13.355 -13.053 1.00 63.44 H new ATOM 0 HZ2 LYS A 56 4.065 13.463 -12.966 1.00 63.44 H new ATOM 0 HZ3 LYS A 56 3.338 12.371 -14.044 1.00 63.44 H new ATOM 929 N TRP A 57 6.573 12.493 -7.765 1.00 12.22 N ATOM 930 CA TRP A 57 7.309 13.130 -6.677 1.00 33.11 C ATOM 931 C TRP A 57 7.851 12.081 -5.737 1.00 75.14 C ATOM 932 O TRP A 57 8.882 12.270 -5.112 1.00 23.11 O ATOM 933 CB TRP A 57 6.478 14.172 -5.907 1.00 11.02 C ATOM 934 CG TRP A 57 5.296 13.660 -5.121 1.00 71.31 C ATOM 935 CD1 TRP A 57 4.028 13.461 -5.567 1.00 52.31 C ATOM 936 CD2 TRP A 57 5.283 13.306 -3.732 1.00 45.34 C ATOM 937 NE1 TRP A 57 3.232 13.044 -4.533 1.00 3.32 N ATOM 938 CE2 TRP A 57 3.972 12.937 -3.412 1.00 5.42 C ATOM 939 CE3 TRP A 57 6.251 13.275 -2.730 1.00 71.11 C ATOM 940 CZ2 TRP A 57 3.595 12.544 -2.142 1.00 41.11 C ATOM 941 CZ3 TRP A 57 5.877 12.876 -1.464 1.00 33.01 C ATOM 942 CH2 TRP A 57 4.555 12.518 -1.178 1.00 3.54 C ATOM 0 H TRP A 57 5.563 12.635 -7.748 1.00 12.22 H new ATOM 0 HA TRP A 57 8.134 13.678 -7.132 1.00 33.11 H new ATOM 0 HB2 TRP A 57 7.143 14.694 -5.218 1.00 11.02 H new ATOM 0 HB3 TRP A 57 6.115 14.911 -6.621 1.00 11.02 H new ATOM 0 HD1 TRP A 57 3.697 13.609 -6.584 1.00 52.31 H new ATOM 0 HE1 TRP A 57 2.234 12.845 -4.601 1.00 3.32 H new ATOM 0 HE3 TRP A 57 7.272 13.557 -2.940 1.00 71.11 H new ATOM 0 HZ2 TRP A 57 2.574 12.267 -1.922 1.00 41.11 H new ATOM 0 HZ3 TRP A 57 6.618 12.839 -0.679 1.00 33.01 H new ATOM 0 HH2 TRP A 57 4.292 12.216 -0.175 1.00 3.54 H new ATOM 953 N ILE A 58 7.145 10.975 -5.666 1.00 51.42 N ATOM 954 CA ILE A 58 7.531 9.844 -4.868 1.00 33.11 C ATOM 955 C ILE A 58 8.794 9.219 -5.425 1.00 4.32 C ATOM 956 O ILE A 58 9.732 8.987 -4.691 1.00 32.21 O ATOM 957 CB ILE A 58 6.370 8.819 -4.798 1.00 54.23 C ATOM 958 CG1 ILE A 58 5.265 9.318 -3.872 1.00 72.31 C ATOM 959 CG2 ILE A 58 6.817 7.427 -4.428 1.00 53.31 C ATOM 960 CD1 ILE A 58 5.706 9.503 -2.432 1.00 4.44 C ATOM 0 H ILE A 58 6.270 10.839 -6.173 1.00 51.42 H new ATOM 0 HA ILE A 58 7.744 10.176 -3.852 1.00 33.11 H new ATOM 0 HB ILE A 58 5.968 8.737 -5.808 1.00 54.23 H new ATOM 0 HG12 ILE A 58 4.888 10.268 -4.251 1.00 72.31 H new ATOM 0 HG13 ILE A 58 4.435 8.612 -3.900 1.00 72.31 H new ATOM 0 HG21 ILE A 58 5.953 6.763 -4.398 1.00 53.31 H new ATOM 0 HG22 ILE A 58 7.528 7.064 -5.170 1.00 53.31 H new ATOM 0 HG23 ILE A 58 7.294 7.446 -3.448 1.00 53.31 H new ATOM 0 HD11 ILE A 58 4.865 9.859 -1.837 1.00 4.44 H new ATOM 0 HD12 ILE A 58 6.055 8.551 -2.033 1.00 4.44 H new ATOM 0 HD13 ILE A 58 6.515 10.232 -2.390 1.00 4.44 H new ATOM 972 N GLN A 59 8.819 8.990 -6.730 1.00 54.32 N ATOM 973 CA GLN A 59 10.003 8.439 -7.388 1.00 75.21 C ATOM 974 C GLN A 59 11.228 9.314 -7.145 1.00 50.24 C ATOM 975 O GLN A 59 12.310 8.811 -6.803 1.00 71.01 O ATOM 976 CB GLN A 59 9.757 8.252 -8.871 1.00 44.51 C ATOM 977 CG GLN A 59 8.720 7.190 -9.176 1.00 62.51 C ATOM 978 CD GLN A 59 9.141 5.805 -8.692 1.00 35.35 C ATOM 979 OE1 GLN A 59 10.334 5.477 -8.644 1.00 64.24 O ATOM 980 NE2 GLN A 59 8.188 4.999 -8.323 1.00 73.32 N ATOM 0 H GLN A 59 8.036 9.176 -7.357 1.00 54.32 H new ATOM 0 HA GLN A 59 10.203 7.461 -6.951 1.00 75.21 H new ATOM 0 HB2 GLN A 59 9.434 9.200 -9.301 1.00 44.51 H new ATOM 0 HB3 GLN A 59 10.695 7.985 -9.357 1.00 44.51 H new ATOM 0 HG2 GLN A 59 7.775 7.464 -8.706 1.00 62.51 H new ATOM 0 HG3 GLN A 59 8.544 7.157 -10.251 1.00 62.51 H new ATOM 0 HE21 GLN A 59 7.215 5.302 -8.375 1.00 73.32 H new ATOM 0 HE22 GLN A 59 8.414 4.065 -7.981 1.00 73.32 H new ATOM 989 N GLU A 60 11.046 10.623 -7.292 1.00 20.43 N ATOM 990 CA GLU A 60 12.106 11.582 -7.021 1.00 74.13 C ATOM 991 C GLU A 60 12.465 11.623 -5.557 1.00 4.45 C ATOM 992 O GLU A 60 13.619 11.776 -5.201 1.00 72.13 O ATOM 993 CB GLU A 60 11.742 12.967 -7.535 1.00 21.13 C ATOM 994 CG GLU A 60 11.860 13.087 -9.032 1.00 71.02 C ATOM 995 CD GLU A 60 13.296 12.939 -9.466 1.00 71.13 C ATOM 996 OE1 GLU A 60 13.772 11.804 -9.652 1.00 3.31 O ATOM 997 OE2 GLU A 60 13.991 13.959 -9.574 1.00 25.21 O ATOM 0 H GLU A 60 10.169 11.043 -7.599 1.00 20.43 H new ATOM 0 HA GLU A 60 12.990 11.245 -7.562 1.00 74.13 H new ATOM 0 HB2 GLU A 60 10.721 13.203 -7.236 1.00 21.13 H new ATOM 0 HB3 GLU A 60 12.391 13.706 -7.064 1.00 21.13 H new ATOM 0 HG2 GLU A 60 11.249 12.323 -9.513 1.00 71.02 H new ATOM 0 HG3 GLU A 60 11.475 14.054 -9.356 1.00 71.02 H new ATOM 1004 N TYR A 61 11.485 11.475 -4.718 1.00 45.32 N ATOM 1005 CA TYR A 61 11.715 11.459 -3.306 1.00 75.12 C ATOM 1006 C TYR A 61 12.493 10.207 -2.886 1.00 20.53 C ATOM 1007 O TYR A 61 13.398 10.288 -2.074 1.00 42.05 O ATOM 1008 CB TYR A 61 10.390 11.592 -2.523 1.00 43.13 C ATOM 1009 CG TYR A 61 10.558 11.396 -1.050 1.00 71.54 C ATOM 1010 CD1 TYR A 61 11.100 12.389 -0.243 1.00 13.34 C ATOM 1011 CD2 TYR A 61 10.235 10.191 -0.475 1.00 61.00 C ATOM 1012 CE1 TYR A 61 11.294 12.170 1.104 1.00 41.51 C ATOM 1013 CE2 TYR A 61 10.436 9.964 0.836 1.00 32.12 C ATOM 1014 CZ TYR A 61 10.961 10.946 1.637 1.00 4.53 C ATOM 1015 OH TYR A 61 11.168 10.696 2.971 1.00 75.30 O ATOM 0 H TYR A 61 10.509 11.363 -4.991 1.00 45.32 H new ATOM 0 HA TYR A 61 12.329 12.325 -3.058 1.00 75.12 H new ATOM 0 HB2 TYR A 61 9.964 12.578 -2.706 1.00 43.13 H new ATOM 0 HB3 TYR A 61 9.676 10.861 -2.902 1.00 43.13 H new ATOM 0 HD1 TYR A 61 11.372 13.341 -0.675 1.00 13.34 H new ATOM 0 HD2 TYR A 61 9.811 9.409 -1.088 1.00 61.00 H new ATOM 0 HE1 TYR A 61 11.702 12.948 1.732 1.00 41.51 H new ATOM 0 HE2 TYR A 61 10.183 9.003 1.260 1.00 32.12 H new ATOM 0 HH TYR A 61 10.877 9.784 3.182 1.00 75.30 H new ATOM 1025 N LEU A 62 12.162 9.071 -3.464 1.00 65.20 N ATOM 1026 CA LEU A 62 12.784 7.814 -3.077 1.00 23.51 C ATOM 1027 C LEU A 62 14.265 7.771 -3.380 1.00 3.34 C ATOM 1028 O LEU A 62 15.077 7.531 -2.485 1.00 42.43 O ATOM 1029 CB LEU A 62 12.074 6.620 -3.707 1.00 32.33 C ATOM 1030 CG LEU A 62 10.605 6.455 -3.340 1.00 63.42 C ATOM 1031 CD1 LEU A 62 10.031 5.211 -3.980 1.00 61.54 C ATOM 1032 CD2 LEU A 62 10.426 6.432 -1.833 1.00 21.31 C ATOM 0 H LEU A 62 11.465 8.988 -4.205 1.00 65.20 H new ATOM 0 HA LEU A 62 12.678 7.749 -1.994 1.00 23.51 H new ATOM 0 HB2 LEU A 62 12.151 6.706 -4.791 1.00 32.33 H new ATOM 0 HB3 LEU A 62 12.605 5.712 -3.420 1.00 32.33 H new ATOM 0 HG LEU A 62 10.056 7.313 -3.727 1.00 63.42 H new ATOM 0 HD11 LEU A 62 8.981 5.112 -3.705 1.00 61.54 H new ATOM 0 HD12 LEU A 62 10.117 5.287 -5.064 1.00 61.54 H new ATOM 0 HD13 LEU A 62 10.581 4.336 -3.633 1.00 61.54 H new ATOM 0 HD21 LEU A 62 9.369 6.313 -1.594 1.00 21.31 H new ATOM 0 HD22 LEU A 62 10.989 5.599 -1.412 1.00 21.31 H new ATOM 0 HD23 LEU A 62 10.791 7.367 -1.409 1.00 21.31 H new ATOM 1044 N GLU A 63 14.620 8.035 -4.611 1.00 13.11 N ATOM 1045 CA GLU A 63 16.024 7.984 -5.012 1.00 13.51 C ATOM 1046 C GLU A 63 16.855 9.141 -4.439 1.00 74.20 C ATOM 1047 O GLU A 63 18.083 9.062 -4.386 1.00 21.41 O ATOM 1048 CB GLU A 63 16.181 7.891 -6.523 1.00 42.11 C ATOM 1049 CG GLU A 63 15.477 8.985 -7.286 1.00 72.11 C ATOM 1050 CD GLU A 63 15.810 8.961 -8.738 1.00 11.22 C ATOM 1051 OE1 GLU A 63 15.228 8.163 -9.482 1.00 11.53 O ATOM 1052 OE2 GLU A 63 16.664 9.758 -9.161 1.00 74.50 O ATOM 0 H GLU A 63 13.971 8.287 -5.356 1.00 13.11 H new ATOM 0 HA GLU A 63 16.423 7.068 -4.577 1.00 13.51 H new ATOM 0 HB2 GLU A 63 17.243 7.917 -6.769 1.00 42.11 H new ATOM 0 HB3 GLU A 63 15.800 6.926 -6.858 1.00 42.11 H new ATOM 0 HG2 GLU A 63 14.400 8.878 -7.160 1.00 72.11 H new ATOM 0 HG3 GLU A 63 15.753 9.953 -6.868 1.00 72.11 H new ATOM 1059 N LYS A 64 16.200 10.200 -4.022 1.00 53.02 N ATOM 1060 CA LYS A 64 16.908 11.313 -3.422 1.00 14.55 C ATOM 1061 C LYS A 64 17.014 11.205 -1.898 1.00 52.01 C ATOM 1062 O LYS A 64 18.041 11.551 -1.327 1.00 14.04 O ATOM 1063 CB LYS A 64 16.329 12.685 -3.826 1.00 33.32 C ATOM 1064 CG LYS A 64 16.776 13.253 -5.195 1.00 73.33 C ATOM 1065 CD LYS A 64 16.352 12.421 -6.395 1.00 61.45 C ATOM 1066 CE LYS A 64 16.830 13.068 -7.693 1.00 51.13 C ATOM 1067 NZ LYS A 64 16.362 12.354 -8.904 1.00 53.24 N ATOM 0 H LYS A 64 15.189 10.317 -4.085 1.00 53.02 H new ATOM 0 HA LYS A 64 17.918 11.249 -3.828 1.00 14.55 H new ATOM 0 HB2 LYS A 64 15.242 12.608 -3.828 1.00 33.32 H new ATOM 0 HB3 LYS A 64 16.596 13.407 -3.055 1.00 33.32 H new ATOM 0 HG2 LYS A 64 16.371 14.259 -5.306 1.00 73.33 H new ATOM 0 HG3 LYS A 64 17.862 13.344 -5.198 1.00 73.33 H new ATOM 0 HD2 LYS A 64 16.763 11.415 -6.311 1.00 61.45 H new ATOM 0 HD3 LYS A 64 15.267 12.321 -6.410 1.00 61.45 H new ATOM 0 HE2 LYS A 64 16.480 14.100 -7.728 1.00 51.13 H new ATOM 0 HE3 LYS A 64 17.919 13.101 -7.696 1.00 51.13 H new ATOM 0 HZ1 LYS A 64 16.398 12.996 -9.721 1.00 53.24 H new ATOM 0 HZ2 LYS A 64 16.975 11.533 -9.081 1.00 53.24 H new ATOM 0 HZ3 LYS A 64 15.384 12.031 -8.760 1.00 53.24 H new ATOM 1081 N ALA A 65 15.973 10.720 -1.241 1.00 12.23 N ATOM 1082 CA ALA A 65 15.978 10.674 0.217 1.00 53.43 C ATOM 1083 C ALA A 65 16.426 9.332 0.776 1.00 43.01 C ATOM 1084 O ALA A 65 17.245 9.283 1.681 1.00 33.15 O ATOM 1085 CB ALA A 65 14.623 11.054 0.774 1.00 61.32 C ATOM 0 H ALA A 65 15.127 10.358 -1.681 1.00 12.23 H new ATOM 0 HA ALA A 65 16.717 11.407 0.540 1.00 53.43 H new ATOM 0 HB1 ALA A 65 14.652 11.012 1.863 1.00 61.32 H new ATOM 0 HB2 ALA A 65 14.370 12.066 0.456 1.00 61.32 H new ATOM 0 HB3 ALA A 65 13.870 10.358 0.404 1.00 61.32 H new ATOM 1091 N LEU A 66 15.910 8.241 0.236 1.00 2.04 N ATOM 1092 CA LEU A 66 16.240 6.904 0.763 1.00 3.21 C ATOM 1093 C LEU A 66 17.638 6.473 0.377 1.00 44.15 C ATOM 1094 O LEU A 66 18.272 5.668 1.069 1.00 63.31 O ATOM 1095 CB LEU A 66 15.196 5.830 0.375 1.00 24.24 C ATOM 1096 CG LEU A 66 13.828 5.860 1.109 1.00 14.10 C ATOM 1097 CD1 LEU A 66 13.075 7.162 0.893 1.00 42.44 C ATOM 1098 CD2 LEU A 66 12.975 4.677 0.680 1.00 12.12 C ATOM 0 H LEU A 66 15.268 8.241 -0.557 1.00 2.04 H new ATOM 0 HA LEU A 66 16.208 6.995 1.849 1.00 3.21 H new ATOM 0 HB2 LEU A 66 15.005 5.917 -0.695 1.00 24.24 H new ATOM 0 HB3 LEU A 66 15.644 4.850 0.540 1.00 24.24 H new ATOM 0 HG LEU A 66 14.037 5.789 2.176 1.00 14.10 H new ATOM 0 HD11 LEU A 66 12.126 7.127 1.429 1.00 42.44 H new ATOM 0 HD12 LEU A 66 13.672 7.994 1.266 1.00 42.44 H new ATOM 0 HD13 LEU A 66 12.885 7.300 -0.171 1.00 42.44 H new ATOM 0 HD21 LEU A 66 12.019 4.710 1.202 1.00 12.12 H new ATOM 0 HD22 LEU A 66 12.803 4.723 -0.395 1.00 12.12 H new ATOM 0 HD23 LEU A 66 13.491 3.749 0.926 1.00 12.12 H new ATOM 1110 N ASN A 67 18.129 7.030 -0.703 1.00 30.01 N ATOM 1111 CA ASN A 67 19.478 6.735 -1.172 1.00 41.14 C ATOM 1112 C ASN A 67 20.473 7.676 -0.525 1.00 33.30 C ATOM 1113 O ASN A 67 21.671 7.617 -0.791 1.00 20.52 O ATOM 1114 CB ASN A 67 19.582 6.836 -2.700 1.00 5.22 C ATOM 1115 CG ASN A 67 18.777 5.786 -3.452 1.00 71.50 C ATOM 1116 OD1 ASN A 67 17.739 5.307 -2.986 1.00 42.13 O ATOM 1117 ND2 ASN A 67 19.243 5.423 -4.618 1.00 34.33 N ATOM 0 H ASN A 67 17.618 7.695 -1.283 1.00 30.01 H new ATOM 0 HA ASN A 67 19.709 5.709 -0.887 1.00 41.14 H new ATOM 0 HB2 ASN A 67 19.247 7.826 -3.011 1.00 5.22 H new ATOM 0 HB3 ASN A 67 20.630 6.749 -2.988 1.00 5.22 H new ATOM 0 HD21 ASN A 67 18.746 4.725 -5.171 1.00 34.33 H new ATOM 0 HD22 ASN A 67 20.104 5.838 -4.975 1.00 34.33 H new ATOM 1124 N LYS A 68 19.978 8.542 0.324 1.00 35.13 N ATOM 1125 CA LYS A 68 20.814 9.465 1.013 1.00 30.31 C ATOM 1126 C LYS A 68 20.965 9.011 2.452 1.00 4.31 C ATOM 1127 O LYS A 68 20.209 9.459 3.322 1.00 37.04 O ATOM 1128 CB LYS A 68 20.238 10.873 0.922 1.00 62.52 C ATOM 1129 CG LYS A 68 21.110 11.944 1.546 1.00 1.54 C ATOM 1130 CD LYS A 68 20.537 13.330 1.337 1.00 24.25 C ATOM 1131 CE LYS A 68 20.492 13.699 -0.137 1.00 22.15 C ATOM 1132 NZ LYS A 68 19.999 15.070 -0.348 1.00 60.04 N ATOM 1133 OXT LYS A 68 21.812 8.143 2.705 1.00 37.04 O ATOM 0 H LYS A 68 18.986 8.619 0.549 1.00 35.13 H new ATOM 0 HA LYS A 68 21.801 9.492 0.551 1.00 30.31 H new ATOM 0 HB2 LYS A 68 20.075 11.119 -0.127 1.00 62.52 H new ATOM 0 HB3 LYS A 68 19.262 10.886 1.408 1.00 62.52 H new ATOM 0 HG2 LYS A 68 21.214 11.751 2.614 1.00 1.54 H new ATOM 0 HG3 LYS A 68 22.110 11.895 1.114 1.00 1.54 H new ATOM 0 HD2 LYS A 68 19.531 13.376 1.755 1.00 24.25 H new ATOM 0 HD3 LYS A 68 21.140 14.059 1.877 1.00 24.25 H new ATOM 0 HE2 LYS A 68 21.490 13.603 -0.565 1.00 22.15 H new ATOM 0 HE3 LYS A 68 19.848 12.997 -0.667 1.00 22.15 H new ATOM 0 HZ1 LYS A 68 19.984 15.281 -1.366 1.00 60.04 H new ATOM 0 HZ2 LYS A 68 19.037 15.156 0.037 1.00 60.04 H new ATOM 0 HZ3 LYS A 68 20.627 15.743 0.136 1.00 60.04 H new