USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 496 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 121:sc= 0.0791 USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= -5.72! C(o=-6.9!,f=-5.6!) USER MOD Set 2.1: A 25 HIS : no HD1:sc= -0.985 K(o=-0.3,f=-4.9!) USER MOD Set 2.2: A 48 GLN : amide:sc= 0.681 K(o=-0.3,f=-1.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 22 ASN : amide:sc= -1.97! C(o=-2!,f=-5.7!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.172 K(o=-0.17,f=-0.94!) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.647 F(o=-1.8!,f=-0.65) USER MOD Single : A 46 ASN : amide:sc= -0.229 X(o=-0.23,f=-0.2) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -164:sc= -0.0631 (180deg=-0.335) USER MOD Single : A 59 GLN : amide:sc= -0.323 X(o=-0.32,f=-0.13) USER MOD Single : A 61 TYR OH : rot 180:sc= -0.109 USER MOD Single : A 64 LYS NZ :NH3+ 168:sc=-0.00107 (180deg=-0.151) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 12.788 -7.022 1.902 1.00 10.11 N ATOM 140 CA CYS A 9 11.868 -5.947 1.642 1.00 30.10 C ATOM 141 C CYS A 9 10.717 -6.021 2.627 1.00 64.11 C ATOM 142 O CYS A 9 10.287 -7.122 3.003 1.00 51.50 O ATOM 143 CB CYS A 9 11.320 -6.058 0.210 1.00 23.24 C ATOM 144 SG CYS A 9 12.614 -6.124 -1.062 1.00 40.14 S ATOM 0 HA CYS A 9 12.389 -4.996 1.753 1.00 30.10 H new ATOM 0 HB2 CYS A 9 10.703 -6.953 0.135 1.00 23.24 H new ATOM 0 HB3 CYS A 9 10.671 -5.205 0.012 1.00 23.24 H new ATOM 149 N PRO A 10 10.231 -4.855 3.096 1.00 51.34 N ATOM 150 CA PRO A 10 9.116 -4.766 4.053 1.00 73.12 C ATOM 151 C PRO A 10 7.831 -5.422 3.543 1.00 64.41 C ATOM 152 O PRO A 10 7.054 -5.984 4.327 1.00 21.41 O ATOM 153 CB PRO A 10 8.906 -3.250 4.206 1.00 74.43 C ATOM 154 CG PRO A 10 10.217 -2.660 3.853 1.00 54.10 C ATOM 155 CD PRO A 10 10.757 -3.514 2.760 1.00 1.52 C ATOM 0 HA PRO A 10 9.346 -5.288 4.982 1.00 73.12 H new ATOM 0 HB2 PRO A 10 8.117 -2.889 3.546 1.00 74.43 H new ATOM 0 HB3 PRO A 10 8.614 -2.990 5.223 1.00 74.43 H new ATOM 0 HG2 PRO A 10 10.106 -1.626 3.525 1.00 54.10 H new ATOM 0 HG3 PRO A 10 10.888 -2.652 4.712 1.00 54.10 H new ATOM 0 HD2 PRO A 10 10.415 -3.180 1.780 1.00 1.52 H new ATOM 0 HD3 PRO A 10 11.847 -3.501 2.739 1.00 1.52 H new ATOM 163 N CYS A 11 7.602 -5.360 2.247 1.00 32.23 N ATOM 164 CA CYS A 11 6.403 -5.929 1.693 1.00 71.11 C ATOM 165 C CYS A 11 6.731 -6.723 0.438 1.00 44.24 C ATOM 166 O CYS A 11 7.663 -6.383 -0.300 1.00 33.21 O ATOM 167 CB CYS A 11 5.395 -4.824 1.380 1.00 31.23 C ATOM 168 SG CYS A 11 3.764 -5.420 0.852 1.00 20.14 S ATOM 0 H CYS A 11 8.227 -4.925 1.568 1.00 32.23 H new ATOM 0 HA CYS A 11 5.961 -6.606 2.424 1.00 71.11 H new ATOM 0 HB2 CYS A 11 5.271 -4.201 2.266 1.00 31.23 H new ATOM 0 HB3 CYS A 11 5.806 -4.186 0.597 1.00 31.23 H new ATOM 173 N ARG A 12 5.979 -7.776 0.215 1.00 50.43 N ATOM 174 CA ARG A 12 6.158 -8.647 -0.931 1.00 32.25 C ATOM 175 C ARG A 12 4.969 -8.539 -1.882 1.00 43.23 C ATOM 176 O ARG A 12 5.141 -8.466 -3.103 1.00 4.22 O ATOM 177 CB ARG A 12 6.278 -10.095 -0.460 1.00 53.15 C ATOM 178 CG ARG A 12 6.459 -11.104 -1.578 1.00 22.12 C ATOM 179 CD ARG A 12 6.363 -12.514 -1.044 1.00 3.11 C ATOM 180 NE ARG A 12 6.506 -13.536 -2.089 1.00 44.14 N ATOM 181 CZ ARG A 12 5.784 -14.672 -2.147 1.00 1.10 C ATOM 182 NH1 ARG A 12 4.771 -14.870 -1.304 1.00 13.14 N ATOM 183 NH2 ARG A 12 6.060 -15.584 -3.067 1.00 75.14 N ATOM 0 H ARG A 12 5.216 -8.058 0.830 1.00 50.43 H new ATOM 0 HA ARG A 12 7.064 -8.342 -1.454 1.00 32.25 H new ATOM 0 HB2 ARG A 12 7.123 -10.173 0.224 1.00 53.15 H new ATOM 0 HB3 ARG A 12 5.384 -10.355 0.107 1.00 53.15 H new ATOM 0 HG2 ARG A 12 5.699 -10.947 -2.343 1.00 22.12 H new ATOM 0 HG3 ARG A 12 7.428 -10.956 -2.056 1.00 22.12 H new ATOM 0 HD2 ARG A 12 7.135 -12.664 -0.289 1.00 3.11 H new ATOM 0 HD3 ARG A 12 5.402 -12.643 -0.547 1.00 3.11 H new ATOM 0 HE ARG A 12 7.199 -13.375 -2.820 1.00 44.14 H new ATOM 0 HH11 ARG A 12 4.539 -14.159 -0.610 1.00 13.14 H new ATOM 0 HH12 ARG A 12 4.228 -15.732 -1.353 1.00 13.14 H new ATOM 0 HH21 ARG A 12 6.818 -15.426 -3.730 1.00 75.14 H new ATOM 0 HH22 ARG A 12 5.514 -16.444 -3.112 1.00 75.14 H new ATOM 197 N PHE A 13 3.776 -8.503 -1.320 1.00 71.25 N ATOM 198 CA PHE A 13 2.560 -8.519 -2.109 1.00 42.11 C ATOM 199 C PHE A 13 2.012 -7.127 -2.312 1.00 2.52 C ATOM 200 O PHE A 13 1.815 -6.387 -1.365 1.00 31.54 O ATOM 201 CB PHE A 13 1.486 -9.442 -1.457 1.00 61.24 C ATOM 202 CG PHE A 13 1.082 -9.079 -0.032 1.00 13.52 C ATOM 203 CD1 PHE A 13 1.759 -9.608 1.051 1.00 41.42 C ATOM 204 CD2 PHE A 13 0.026 -8.212 0.208 1.00 71.14 C ATOM 205 CE1 PHE A 13 1.393 -9.282 2.345 1.00 4.20 C ATOM 206 CE2 PHE A 13 -0.344 -7.882 1.499 1.00 1.05 C ATOM 207 CZ PHE A 13 0.341 -8.418 2.566 1.00 44.32 C ATOM 0 H PHE A 13 3.623 -8.462 -0.312 1.00 71.25 H new ATOM 0 HA PHE A 13 2.812 -8.923 -3.089 1.00 42.11 H new ATOM 0 HB2 PHE A 13 0.594 -9.429 -2.083 1.00 61.24 H new ATOM 0 HB3 PHE A 13 1.862 -10.465 -1.459 1.00 61.24 H new ATOM 0 HD1 PHE A 13 2.584 -10.285 0.885 1.00 41.42 H new ATOM 0 HD2 PHE A 13 -0.515 -7.789 -0.625 1.00 71.14 H new ATOM 0 HE1 PHE A 13 1.931 -9.704 3.181 1.00 4.20 H new ATOM 0 HE2 PHE A 13 -1.168 -7.205 1.670 1.00 1.05 H new ATOM 0 HZ PHE A 13 0.055 -8.162 3.575 1.00 44.32 H new ATOM 217 N PHE A 14 1.791 -6.763 -3.547 1.00 14.44 N ATOM 218 CA PHE A 14 1.222 -5.479 -3.852 1.00 2.04 C ATOM 219 C PHE A 14 0.033 -5.727 -4.743 1.00 10.21 C ATOM 220 O PHE A 14 0.137 -6.505 -5.711 1.00 53.44 O ATOM 221 CB PHE A 14 2.192 -4.604 -4.654 1.00 3.10 C ATOM 222 CG PHE A 14 3.640 -4.626 -4.252 1.00 25.41 C ATOM 223 CD1 PHE A 14 4.050 -4.402 -2.951 1.00 41.42 C ATOM 224 CD2 PHE A 14 4.593 -4.884 -5.210 1.00 13.22 C ATOM 225 CE1 PHE A 14 5.385 -4.437 -2.625 1.00 54.31 C ATOM 226 CE2 PHE A 14 5.920 -4.921 -4.894 1.00 24.41 C ATOM 227 CZ PHE A 14 6.326 -4.698 -3.598 1.00 72.44 C ATOM 0 H PHE A 14 1.998 -7.341 -4.361 1.00 14.44 H new ATOM 0 HA PHE A 14 0.974 -4.975 -2.918 1.00 2.04 H new ATOM 0 HB2 PHE A 14 2.129 -4.903 -5.700 1.00 3.10 H new ATOM 0 HB3 PHE A 14 1.842 -3.573 -4.596 1.00 3.10 H new ATOM 0 HD1 PHE A 14 3.316 -4.198 -2.185 1.00 41.42 H new ATOM 0 HD2 PHE A 14 4.286 -5.060 -6.230 1.00 13.22 H new ATOM 0 HE1 PHE A 14 5.697 -4.260 -1.606 1.00 54.31 H new ATOM 0 HE2 PHE A 14 6.652 -5.125 -5.661 1.00 24.41 H new ATOM 0 HZ PHE A 14 7.375 -4.727 -3.345 1.00 72.44 H new ATOM 237 N GLU A 15 -1.073 -5.113 -4.453 1.00 74.34 N ATOM 238 CA GLU A 15 -2.221 -5.242 -5.299 1.00 25.04 C ATOM 239 C GLU A 15 -2.103 -4.381 -6.535 1.00 4.33 C ATOM 240 O GLU A 15 -1.744 -3.197 -6.462 1.00 73.55 O ATOM 241 CB GLU A 15 -3.528 -4.969 -4.563 1.00 11.20 C ATOM 242 CG GLU A 15 -4.163 -6.182 -3.897 1.00 31.14 C ATOM 243 CD GLU A 15 -3.307 -6.892 -2.877 1.00 63.34 C ATOM 244 OE1 GLU A 15 -3.385 -6.553 -1.684 1.00 12.23 O ATOM 245 OE2 GLU A 15 -2.601 -7.849 -3.252 1.00 2.33 O ATOM 0 H GLU A 15 -1.206 -4.517 -3.636 1.00 74.34 H new ATOM 0 HA GLU A 15 -2.249 -6.284 -5.616 1.00 25.04 H new ATOM 0 HB2 GLU A 15 -3.346 -4.210 -3.802 1.00 11.20 H new ATOM 0 HB3 GLU A 15 -4.243 -4.547 -5.269 1.00 11.20 H new ATOM 0 HG2 GLU A 15 -5.086 -5.865 -3.412 1.00 31.14 H new ATOM 0 HG3 GLU A 15 -4.439 -6.896 -4.673 1.00 31.14 H new ATOM 252 N SER A 16 -2.385 -4.984 -7.660 1.00 14.22 N ATOM 253 CA SER A 16 -2.355 -4.315 -8.936 1.00 34.52 C ATOM 254 C SER A 16 -3.777 -4.016 -9.391 1.00 13.33 C ATOM 255 O SER A 16 -4.051 -3.803 -10.567 1.00 53.02 O ATOM 256 CB SER A 16 -1.593 -5.171 -9.943 1.00 23.22 C ATOM 257 OG SER A 16 -2.083 -6.502 -9.964 1.00 30.11 O ATOM 0 H SER A 16 -2.646 -5.968 -7.717 1.00 14.22 H new ATOM 0 HA SER A 16 -1.832 -3.362 -8.852 1.00 34.52 H new ATOM 0 HB2 SER A 16 -1.682 -4.733 -10.937 1.00 23.22 H new ATOM 0 HB3 SER A 16 -0.533 -5.176 -9.691 1.00 23.22 H new ATOM 0 HG SER A 16 -1.577 -7.026 -10.619 1.00 30.11 H new ATOM 263 N HIS A 17 -4.663 -4.005 -8.430 1.00 51.34 N ATOM 264 CA HIS A 17 -6.035 -3.631 -8.610 1.00 71.53 C ATOM 265 C HIS A 17 -6.552 -3.189 -7.270 1.00 5.31 C ATOM 266 O HIS A 17 -6.752 -4.012 -6.383 1.00 63.12 O ATOM 267 CB HIS A 17 -6.892 -4.789 -9.145 1.00 3.14 C ATOM 268 CG HIS A 17 -8.320 -4.392 -9.405 1.00 14.23 C ATOM 269 ND1 HIS A 17 -9.320 -4.515 -8.469 1.00 4.43 N ATOM 270 CD2 HIS A 17 -8.905 -3.855 -10.499 1.00 62.53 C ATOM 271 CE1 HIS A 17 -10.448 -4.077 -8.971 1.00 32.44 C ATOM 272 NE2 HIS A 17 -10.228 -3.668 -10.203 1.00 25.31 N ATOM 0 H HIS A 17 -4.439 -4.265 -7.470 1.00 51.34 H new ATOM 0 HA HIS A 17 -6.096 -2.834 -9.351 1.00 71.53 H new ATOM 0 HB2 HIS A 17 -6.451 -5.164 -10.069 1.00 3.14 H new ATOM 0 HB3 HIS A 17 -6.874 -5.609 -8.427 1.00 3.14 H new ATOM 0 HD2 HIS A 17 -8.418 -3.618 -11.433 1.00 62.53 H new ATOM 0 HE1 HIS A 17 -11.399 -4.055 -8.460 1.00 32.44 H new ATOM 0 HE2 HIS A 17 -10.928 -3.276 -10.833 1.00 25.31 H new ATOM 281 N VAL A 18 -6.728 -1.906 -7.107 1.00 72.11 N ATOM 282 CA VAL A 18 -7.178 -1.348 -5.845 1.00 22.20 C ATOM 283 C VAL A 18 -8.175 -0.253 -6.135 1.00 61.41 C ATOM 284 O VAL A 18 -8.026 0.464 -7.130 1.00 13.35 O ATOM 285 CB VAL A 18 -5.999 -0.734 -5.016 1.00 61.22 C ATOM 286 CG1 VAL A 18 -6.483 -0.228 -3.654 1.00 21.31 C ATOM 287 CG2 VAL A 18 -4.868 -1.727 -4.825 1.00 61.04 C ATOM 0 H VAL A 18 -6.566 -1.213 -7.838 1.00 72.11 H new ATOM 0 HA VAL A 18 -7.620 -2.154 -5.259 1.00 22.20 H new ATOM 0 HB VAL A 18 -5.618 0.111 -5.590 1.00 61.22 H new ATOM 0 HG11 VAL A 18 -5.642 0.192 -3.102 1.00 21.31 H new ATOM 0 HG12 VAL A 18 -7.242 0.541 -3.800 1.00 21.31 H new ATOM 0 HG13 VAL A 18 -6.910 -1.056 -3.089 1.00 21.31 H new ATOM 0 HG21 VAL A 18 -4.070 -1.263 -4.245 1.00 61.04 H new ATOM 0 HG22 VAL A 18 -5.239 -2.604 -4.294 1.00 61.04 H new ATOM 0 HG23 VAL A 18 -4.481 -2.029 -5.798 1.00 61.04 H new ATOM 297 N ALA A 19 -9.181 -0.116 -5.303 1.00 52.24 N ATOM 298 CA ALA A 19 -10.133 0.923 -5.485 1.00 52.25 C ATOM 299 C ALA A 19 -9.763 2.043 -4.552 1.00 23.24 C ATOM 300 O ALA A 19 -9.702 1.842 -3.341 1.00 71.10 O ATOM 301 CB ALA A 19 -11.533 0.412 -5.189 1.00 71.11 C ATOM 0 H ALA A 19 -9.350 -0.718 -4.497 1.00 52.24 H new ATOM 0 HA ALA A 19 -10.127 1.276 -6.516 1.00 52.25 H new ATOM 0 HB1 ALA A 19 -12.252 1.218 -5.332 1.00 71.11 H new ATOM 0 HB2 ALA A 19 -11.770 -0.410 -5.864 1.00 71.11 H new ATOM 0 HB3 ALA A 19 -11.582 0.061 -4.158 1.00 71.11 H new ATOM 307 N ARG A 20 -9.496 3.216 -5.099 1.00 71.33 N ATOM 308 CA ARG A 20 -9.108 4.368 -4.297 1.00 1.44 C ATOM 309 C ARG A 20 -10.208 4.747 -3.320 1.00 5.43 C ATOM 310 O ARG A 20 -9.940 5.261 -2.231 1.00 54.11 O ATOM 311 CB ARG A 20 -8.719 5.562 -5.169 1.00 65.51 C ATOM 312 CG ARG A 20 -8.244 6.761 -4.364 1.00 34.32 C ATOM 313 CD ARG A 20 -7.729 7.865 -5.249 1.00 3.40 C ATOM 314 NE ARG A 20 -7.226 8.990 -4.460 1.00 0.43 N ATOM 315 CZ ARG A 20 -6.371 9.908 -4.900 1.00 5.42 C ATOM 316 NH1 ARG A 20 -5.925 9.867 -6.158 1.00 11.53 N ATOM 317 NH2 ARG A 20 -5.965 10.877 -4.083 1.00 73.52 N ATOM 0 H ARG A 20 -9.541 3.398 -6.102 1.00 71.33 H new ATOM 0 HA ARG A 20 -8.226 4.081 -3.724 1.00 1.44 H new ATOM 0 HB2 ARG A 20 -7.930 5.259 -5.858 1.00 65.51 H new ATOM 0 HB3 ARG A 20 -9.576 5.856 -5.775 1.00 65.51 H new ATOM 0 HG2 ARG A 20 -9.066 7.138 -3.755 1.00 34.32 H new ATOM 0 HG3 ARG A 20 -7.456 6.449 -3.678 1.00 34.32 H new ATOM 0 HD2 ARG A 20 -6.933 7.481 -5.887 1.00 3.40 H new ATOM 0 HD3 ARG A 20 -8.527 8.208 -5.907 1.00 3.40 H new ATOM 0 HE ARG A 20 -7.557 9.076 -3.499 1.00 0.43 H new ATOM 0 HH11 ARG A 20 -6.240 9.129 -6.787 1.00 11.53 H new ATOM 0 HH12 ARG A 20 -5.269 10.574 -6.490 1.00 11.53 H new ATOM 0 HH21 ARG A 20 -6.310 10.913 -3.124 1.00 73.52 H new ATOM 0 HH22 ARG A 20 -5.309 11.584 -4.416 1.00 73.52 H new ATOM 331 N ALA A 21 -11.443 4.455 -3.689 1.00 13.24 N ATOM 332 CA ALA A 21 -12.573 4.705 -2.820 1.00 54.51 C ATOM 333 C ALA A 21 -12.519 3.795 -1.597 1.00 1.41 C ATOM 334 O ALA A 21 -13.158 4.065 -0.586 1.00 55.30 O ATOM 335 CB ALA A 21 -13.879 4.500 -3.567 1.00 52.02 C ATOM 0 H ALA A 21 -11.686 4.043 -4.590 1.00 13.24 H new ATOM 0 HA ALA A 21 -12.523 5.742 -2.487 1.00 54.51 H new ATOM 0 HB1 ALA A 21 -14.716 4.693 -2.896 1.00 52.02 H new ATOM 0 HB2 ALA A 21 -13.926 5.186 -4.413 1.00 52.02 H new ATOM 0 HB3 ALA A 21 -13.934 3.473 -3.929 1.00 52.02 H new ATOM 341 N ASN A 22 -11.740 2.723 -1.681 1.00 5.21 N ATOM 342 CA ASN A 22 -11.627 1.794 -0.588 1.00 21.13 C ATOM 343 C ASN A 22 -10.317 2.023 0.185 1.00 62.43 C ATOM 344 O ASN A 22 -9.964 1.253 1.036 1.00 0.41 O ATOM 345 CB ASN A 22 -11.679 0.362 -1.120 1.00 51.42 C ATOM 346 CG ASN A 22 -11.759 -0.685 -0.022 1.00 33.14 C ATOM 347 OD1 ASN A 22 -12.355 -0.470 1.046 1.00 10.11 O ATOM 348 ND2 ASN A 22 -11.117 -1.781 -0.246 1.00 31.22 N ATOM 0 H ASN A 22 -11.181 2.485 -2.500 1.00 5.21 H new ATOM 0 HA ASN A 22 -12.461 1.955 0.095 1.00 21.13 H new ATOM 0 HB2 ASN A 22 -12.543 0.257 -1.776 1.00 51.42 H new ATOM 0 HB3 ASN A 22 -10.793 0.175 -1.727 1.00 51.42 H new ATOM 0 HD21 ASN A 22 -11.086 -2.509 0.468 1.00 31.22 H new ATOM 0 HD22 ASN A 22 -10.640 -1.920 -1.137 1.00 31.22 H new ATOM 355 N VAL A 23 -9.603 3.086 -0.102 1.00 22.32 N ATOM 356 CA VAL A 23 -8.359 3.321 0.615 1.00 73.33 C ATOM 357 C VAL A 23 -8.502 4.375 1.728 1.00 74.15 C ATOM 358 O VAL A 23 -8.766 5.552 1.466 1.00 23.22 O ATOM 359 CB VAL A 23 -7.197 3.694 -0.328 1.00 60.40 C ATOM 360 CG1 VAL A 23 -5.932 3.949 0.462 1.00 25.21 C ATOM 361 CG2 VAL A 23 -6.968 2.597 -1.352 1.00 35.45 C ATOM 0 H VAL A 23 -9.846 3.786 -0.803 1.00 22.32 H new ATOM 0 HA VAL A 23 -8.117 2.370 1.089 1.00 73.33 H new ATOM 0 HB VAL A 23 -7.465 4.609 -0.856 1.00 60.40 H new ATOM 0 HG11 VAL A 23 -5.123 4.211 -0.220 1.00 25.21 H new ATOM 0 HG12 VAL A 23 -6.098 4.770 1.160 1.00 25.21 H new ATOM 0 HG13 VAL A 23 -5.662 3.050 1.017 1.00 25.21 H new ATOM 0 HG21 VAL A 23 -6.144 2.878 -2.008 1.00 35.45 H new ATOM 0 HG22 VAL A 23 -6.723 1.667 -0.840 1.00 35.45 H new ATOM 0 HG23 VAL A 23 -7.872 2.457 -1.944 1.00 35.45 H new ATOM 371 N LYS A 24 -8.334 3.916 2.965 1.00 33.32 N ATOM 372 CA LYS A 24 -8.330 4.753 4.165 1.00 0.12 C ATOM 373 C LYS A 24 -7.185 5.733 4.113 1.00 13.10 C ATOM 374 O LYS A 24 -7.382 6.952 4.128 1.00 43.25 O ATOM 375 CB LYS A 24 -8.093 3.883 5.410 1.00 2.22 C ATOM 376 CG LYS A 24 -9.239 3.032 5.915 1.00 33.34 C ATOM 377 CD LYS A 24 -10.245 3.865 6.703 1.00 43.14 C ATOM 378 CE LYS A 24 -11.319 2.983 7.329 1.00 73.43 C ATOM 379 NZ LYS A 24 -12.210 3.727 8.230 1.00 40.42 N ATOM 0 H LYS A 24 -8.193 2.926 3.168 1.00 33.32 H new ATOM 0 HA LYS A 24 -9.290 5.267 4.212 1.00 0.12 H new ATOM 0 HB2 LYS A 24 -7.254 3.220 5.199 1.00 2.22 H new ATOM 0 HB3 LYS A 24 -7.783 4.541 6.222 1.00 2.22 H new ATOM 0 HG2 LYS A 24 -9.740 2.556 5.072 1.00 33.34 H new ATOM 0 HG3 LYS A 24 -8.850 2.234 6.547 1.00 33.34 H new ATOM 0 HD2 LYS A 24 -9.728 4.422 7.484 1.00 43.14 H new ATOM 0 HD3 LYS A 24 -10.711 4.597 6.044 1.00 43.14 H new ATOM 0 HE2 LYS A 24 -11.911 2.522 6.538 1.00 73.43 H new ATOM 0 HE3 LYS A 24 -10.842 2.174 7.883 1.00 73.43 H new ATOM 0 HZ1 LYS A 24 -12.921 3.080 8.628 1.00 40.42 H new ATOM 0 HZ2 LYS A 24 -11.653 4.146 9.002 1.00 40.42 H new ATOM 0 HZ3 LYS A 24 -12.688 4.483 7.699 1.00 40.42 H new ATOM 393 N HIS A 25 -5.978 5.190 4.037 1.00 41.31 N ATOM 394 CA HIS A 25 -4.799 6.001 4.133 1.00 5.32 C ATOM 395 C HIS A 25 -3.763 5.543 3.127 1.00 13.53 C ATOM 396 O HIS A 25 -3.584 4.333 2.933 1.00 75.02 O ATOM 397 CB HIS A 25 -4.201 5.925 5.592 1.00 52.50 C ATOM 398 CG HIS A 25 -3.342 4.734 5.961 1.00 24.11 C ATOM 399 ND1 HIS A 25 -2.129 4.873 6.578 1.00 14.11 N ATOM 400 CD2 HIS A 25 -3.522 3.416 5.834 1.00 2.23 C ATOM 401 CE1 HIS A 25 -1.615 3.702 6.804 1.00 51.54 C ATOM 402 NE2 HIS A 25 -2.433 2.796 6.369 1.00 10.24 N ATOM 0 H HIS A 25 -5.802 4.193 3.909 1.00 41.31 H new ATOM 0 HA HIS A 25 -5.070 7.034 3.915 1.00 5.32 H new ATOM 0 HB2 HIS A 25 -3.607 6.825 5.754 1.00 52.50 H new ATOM 0 HB3 HIS A 25 -5.034 5.963 6.294 1.00 52.50 H new ATOM 0 HD2 HIS A 25 -4.377 2.930 5.388 1.00 2.23 H new ATOM 0 HE1 HIS A 25 -0.662 3.514 7.277 1.00 51.54 H new ATOM 0 HE2 HIS A 25 -2.286 1.788 6.419 1.00 10.24 H new ATOM 411 N LEU A 26 -3.127 6.474 2.474 1.00 61.41 N ATOM 412 CA LEU A 26 -1.999 6.152 1.626 1.00 40.14 C ATOM 413 C LEU A 26 -0.732 6.386 2.403 1.00 51.22 C ATOM 414 O LEU A 26 -0.555 7.444 3.026 1.00 34.31 O ATOM 415 CB LEU A 26 -1.950 6.979 0.317 1.00 44.30 C ATOM 416 CG LEU A 26 -2.986 6.688 -0.787 1.00 24.11 C ATOM 417 CD1 LEU A 26 -2.923 5.238 -1.238 1.00 3.13 C ATOM 418 CD2 LEU A 26 -4.388 7.091 -0.383 1.00 43.10 C ATOM 0 H LEU A 26 -3.366 7.465 2.508 1.00 61.41 H new ATOM 0 HA LEU A 26 -2.107 5.108 1.331 1.00 40.14 H new ATOM 0 HB2 LEU A 26 -2.044 8.031 0.588 1.00 44.30 H new ATOM 0 HB3 LEU A 26 -0.959 6.849 -0.118 1.00 44.30 H new ATOM 0 HG LEU A 26 -2.721 7.310 -1.642 1.00 24.11 H new ATOM 0 HD11 LEU A 26 -3.666 5.067 -2.017 1.00 3.13 H new ATOM 0 HD12 LEU A 26 -1.929 5.022 -1.631 1.00 3.13 H new ATOM 0 HD13 LEU A 26 -3.128 4.584 -0.390 1.00 3.13 H new ATOM 0 HD21 LEU A 26 -5.080 6.865 -1.195 1.00 43.10 H new ATOM 0 HD22 LEU A 26 -4.683 6.538 0.509 1.00 43.10 H new ATOM 0 HD23 LEU A 26 -4.413 8.160 -0.172 1.00 43.10 H new ATOM 430 N LYS A 27 0.113 5.421 2.404 1.00 51.32 N ATOM 431 CA LYS A 27 1.376 5.520 3.050 1.00 75.10 C ATOM 432 C LYS A 27 2.386 4.872 2.145 1.00 43.10 C ATOM 433 O LYS A 27 2.231 3.735 1.788 1.00 35.42 O ATOM 434 CB LYS A 27 1.294 4.796 4.402 1.00 65.31 C ATOM 435 CG LYS A 27 2.583 4.769 5.195 1.00 14.24 C ATOM 436 CD LYS A 27 2.389 4.131 6.567 1.00 3.14 C ATOM 437 CE LYS A 27 1.848 2.701 6.482 1.00 1.13 C ATOM 438 NZ LYS A 27 1.815 2.051 7.815 1.00 13.21 N ATOM 0 H LYS A 27 -0.054 4.523 1.949 1.00 51.32 H new ATOM 0 HA LYS A 27 1.663 6.555 3.237 1.00 75.10 H new ATOM 0 HB2 LYS A 27 0.524 5.274 5.007 1.00 65.31 H new ATOM 0 HB3 LYS A 27 0.971 3.770 4.228 1.00 65.31 H new ATOM 0 HG2 LYS A 27 3.340 4.215 4.640 1.00 14.24 H new ATOM 0 HG3 LYS A 27 2.957 5.786 5.316 1.00 14.24 H new ATOM 0 HD2 LYS A 27 3.341 4.124 7.098 1.00 3.14 H new ATOM 0 HD3 LYS A 27 1.702 4.741 7.153 1.00 3.14 H new ATOM 0 HE2 LYS A 27 0.844 2.716 6.058 1.00 1.13 H new ATOM 0 HE3 LYS A 27 2.471 2.115 5.806 1.00 1.13 H new ATOM 0 HZ1 LYS A 27 1.444 1.084 7.721 1.00 13.21 H new ATOM 0 HZ2 LYS A 27 2.777 2.015 8.208 1.00 13.21 H new ATOM 0 HZ3 LYS A 27 1.201 2.597 8.452 1.00 13.21 H new ATOM 452 N ILE A 28 3.401 5.577 1.766 1.00 72.44 N ATOM 453 CA ILE A 28 4.345 5.016 0.831 1.00 23.30 C ATOM 454 C ILE A 28 5.730 4.904 1.447 1.00 63.44 C ATOM 455 O ILE A 28 6.222 5.848 2.072 1.00 74.34 O ATOM 456 CB ILE A 28 4.375 5.810 -0.514 1.00 20.43 C ATOM 457 CG1 ILE A 28 2.959 5.841 -1.125 1.00 40.12 C ATOM 458 CG2 ILE A 28 5.336 5.157 -1.487 1.00 5.51 C ATOM 459 CD1 ILE A 28 2.860 6.517 -2.482 1.00 63.33 C ATOM 0 H ILE A 28 3.604 6.527 2.077 1.00 72.44 H new ATOM 0 HA ILE A 28 4.007 4.007 0.595 1.00 23.30 H new ATOM 0 HB ILE A 28 4.711 6.828 -0.318 1.00 20.43 H new ATOM 0 HG12 ILE A 28 2.598 4.817 -1.219 1.00 40.12 H new ATOM 0 HG13 ILE A 28 2.291 6.352 -0.431 1.00 40.12 H new ATOM 0 HG21 ILE A 28 5.347 5.720 -2.420 1.00 5.51 H new ATOM 0 HG22 ILE A 28 6.338 5.146 -1.057 1.00 5.51 H new ATOM 0 HG23 ILE A 28 5.015 4.134 -1.684 1.00 5.51 H new ATOM 0 HD11 ILE A 28 1.827 6.489 -2.828 1.00 63.33 H new ATOM 0 HD12 ILE A 28 3.186 7.554 -2.397 1.00 63.33 H new ATOM 0 HD13 ILE A 28 3.496 5.994 -3.196 1.00 63.33 H new ATOM 471 N LEU A 29 6.338 3.756 1.283 1.00 62.44 N ATOM 472 CA LEU A 29 7.627 3.462 1.844 1.00 65.22 C ATOM 473 C LEU A 29 8.665 3.282 0.745 1.00 52.41 C ATOM 474 O LEU A 29 8.589 2.345 -0.068 1.00 63.12 O ATOM 475 CB LEU A 29 7.540 2.209 2.729 1.00 64.13 C ATOM 476 CG LEU A 29 8.835 1.749 3.411 1.00 14.20 C ATOM 477 CD1 LEU A 29 9.431 2.864 4.257 1.00 3.20 C ATOM 478 CD2 LEU A 29 8.557 0.536 4.276 1.00 15.41 C ATOM 0 H LEU A 29 5.940 2.986 0.745 1.00 62.44 H new ATOM 0 HA LEU A 29 7.941 4.303 2.463 1.00 65.22 H new ATOM 0 HB2 LEU A 29 6.795 2.392 3.504 1.00 64.13 H new ATOM 0 HB3 LEU A 29 7.168 1.387 2.117 1.00 64.13 H new ATOM 0 HG LEU A 29 9.556 1.485 2.637 1.00 14.20 H new ATOM 0 HD11 LEU A 29 10.348 2.512 4.729 1.00 3.20 H new ATOM 0 HD12 LEU A 29 9.656 3.722 3.623 1.00 3.20 H new ATOM 0 HD13 LEU A 29 8.717 3.159 5.026 1.00 3.20 H new ATOM 0 HD21 LEU A 29 9.480 0.214 4.758 1.00 15.41 H new ATOM 0 HD22 LEU A 29 7.821 0.793 5.037 1.00 15.41 H new ATOM 0 HD23 LEU A 29 8.170 -0.272 3.656 1.00 15.41 H new ATOM 490 N ASN A 30 9.616 4.170 0.725 1.00 45.34 N ATOM 491 CA ASN A 30 10.688 4.149 -0.253 1.00 50.54 C ATOM 492 C ASN A 30 11.777 3.271 0.306 1.00 30.43 C ATOM 493 O ASN A 30 12.404 3.630 1.317 1.00 55.20 O ATOM 494 CB ASN A 30 11.251 5.569 -0.460 1.00 2.21 C ATOM 495 CG ASN A 30 10.196 6.601 -0.821 1.00 13.14 C ATOM 496 OD1 ASN A 30 9.897 6.832 -1.990 1.00 53.10 O ATOM 497 ND2 ASN A 30 9.633 7.241 0.187 1.00 4.11 N ATOM 0 H ASN A 30 9.678 4.941 1.390 1.00 45.34 H new ATOM 0 HA ASN A 30 10.321 3.778 -1.210 1.00 50.54 H new ATOM 0 HB2 ASN A 30 11.758 5.885 0.452 1.00 2.21 H new ATOM 0 HB3 ASN A 30 12.003 5.540 -1.249 1.00 2.21 H new ATOM 0 HD21 ASN A 30 8.925 7.953 0.007 1.00 4.11 H new ATOM 0 HD22 ASN A 30 9.906 7.023 1.145 1.00 4.11 H new ATOM 504 N THR A 31 12.016 2.133 -0.295 1.00 73.23 N ATOM 505 CA THR A 31 12.952 1.222 0.275 1.00 21.53 C ATOM 506 C THR A 31 14.274 1.250 -0.519 1.00 41.11 C ATOM 507 O THR A 31 14.254 1.215 -1.731 1.00 3.55 O ATOM 508 CB THR A 31 12.340 -0.180 0.285 1.00 22.31 C ATOM 509 OG1 THR A 31 11.022 -0.092 0.849 1.00 65.11 O ATOM 510 CG2 THR A 31 13.162 -1.114 1.141 1.00 12.40 C ATOM 0 H THR A 31 11.579 1.826 -1.164 1.00 73.23 H new ATOM 0 HA THR A 31 13.178 1.515 1.301 1.00 21.53 H new ATOM 0 HB THR A 31 12.311 -0.564 -0.735 1.00 22.31 H new ATOM 0 HG1 THR A 31 10.364 -0.408 0.195 1.00 65.11 H new ATOM 0 HG21 THR A 31 12.710 -2.106 1.135 1.00 12.40 H new ATOM 0 HG22 THR A 31 14.175 -1.175 0.744 1.00 12.40 H new ATOM 0 HG23 THR A 31 13.195 -0.737 2.163 1.00 12.40 H new ATOM 518 N PRO A 32 15.437 1.358 0.166 1.00 1.43 N ATOM 519 CA PRO A 32 16.755 1.416 -0.496 1.00 43.04 C ATOM 520 C PRO A 32 17.086 0.182 -1.357 1.00 63.22 C ATOM 521 O PRO A 32 17.388 0.304 -2.548 1.00 53.22 O ATOM 522 CB PRO A 32 17.745 1.524 0.674 1.00 53.43 C ATOM 523 CG PRO A 32 16.939 2.054 1.805 1.00 13.20 C ATOM 524 CD PRO A 32 15.565 1.481 1.633 1.00 1.41 C ATOM 0 HA PRO A 32 16.791 2.248 -1.199 1.00 43.04 H new ATOM 0 HB2 PRO A 32 18.178 0.554 0.917 1.00 53.43 H new ATOM 0 HB3 PRO A 32 18.573 2.190 0.432 1.00 53.43 H new ATOM 0 HG2 PRO A 32 17.368 1.759 2.763 1.00 13.20 H new ATOM 0 HG3 PRO A 32 16.913 3.144 1.789 1.00 13.20 H new ATOM 0 HD2 PRO A 32 15.465 0.516 2.129 1.00 1.41 H new ATOM 0 HD3 PRO A 32 14.800 2.135 2.051 1.00 1.41 H new ATOM 532 N ASN A 33 17.008 -0.989 -0.767 1.00 23.15 N ATOM 533 CA ASN A 33 17.408 -2.236 -1.451 1.00 42.30 C ATOM 534 C ASN A 33 16.229 -2.889 -2.145 1.00 51.03 C ATOM 535 O ASN A 33 16.337 -3.998 -2.684 1.00 10.40 O ATOM 536 CB ASN A 33 18.008 -3.230 -0.443 1.00 63.20 C ATOM 537 CG ASN A 33 19.251 -2.715 0.250 1.00 60.14 C ATOM 538 OD1 ASN A 33 20.367 -2.912 -0.223 1.00 55.24 O ATOM 539 ND2 ASN A 33 19.075 -2.065 1.375 1.00 22.10 N ATOM 0 H ASN A 33 16.673 -1.123 0.187 1.00 23.15 H new ATOM 0 HA ASN A 33 18.154 -1.972 -2.200 1.00 42.30 H new ATOM 0 HB2 ASN A 33 17.256 -3.470 0.309 1.00 63.20 H new ATOM 0 HB3 ASN A 33 18.249 -4.158 -0.961 1.00 63.20 H new ATOM 0 HD21 ASN A 33 19.880 -1.704 1.887 1.00 22.10 H new ATOM 0 HD22 ASN A 33 18.133 -1.920 1.738 1.00 22.10 H new ATOM 546 N CYS A 34 15.126 -2.212 -2.150 1.00 15.12 N ATOM 547 CA CYS A 34 13.925 -2.726 -2.664 1.00 61.15 C ATOM 548 C CYS A 34 13.225 -1.704 -3.509 1.00 12.14 C ATOM 549 O CYS A 34 13.710 -0.590 -3.673 1.00 61.44 O ATOM 550 CB CYS A 34 13.060 -3.190 -1.529 1.00 73.22 C ATOM 551 SG CYS A 34 13.782 -4.555 -0.579 1.00 40.41 S ATOM 0 H CYS A 34 15.047 -1.263 -1.784 1.00 15.12 H new ATOM 0 HA CYS A 34 14.142 -3.578 -3.309 1.00 61.15 H new ATOM 0 HB2 CYS A 34 12.873 -2.351 -0.859 1.00 73.22 H new ATOM 0 HB3 CYS A 34 12.094 -3.504 -1.924 1.00 73.22 H new ATOM 556 N ALA A 35 12.133 -2.099 -4.091 1.00 74.32 N ATOM 557 CA ALA A 35 11.348 -1.251 -4.938 1.00 4.14 C ATOM 558 C ALA A 35 10.557 -0.255 -4.092 1.00 41.31 C ATOM 559 O ALA A 35 10.840 -0.058 -2.903 1.00 51.21 O ATOM 560 CB ALA A 35 10.412 -2.116 -5.774 1.00 22.23 C ATOM 0 H ALA A 35 11.754 -3.040 -3.988 1.00 74.32 H new ATOM 0 HA ALA A 35 12.000 -0.685 -5.604 1.00 4.14 H new ATOM 0 HB1 ALA A 35 9.810 -1.479 -6.422 1.00 22.23 H new ATOM 0 HB2 ALA A 35 10.999 -2.803 -6.384 1.00 22.23 H new ATOM 0 HB3 ALA A 35 9.757 -2.685 -5.115 1.00 22.23 H new ATOM 566 N LEU A 36 9.593 0.359 -4.691 1.00 34.42 N ATOM 567 CA LEU A 36 8.777 1.321 -4.022 1.00 33.21 C ATOM 568 C LEU A 36 7.548 0.599 -3.427 1.00 43.30 C ATOM 569 O LEU A 36 6.744 0.027 -4.157 1.00 74.24 O ATOM 570 CB LEU A 36 8.408 2.424 -5.062 1.00 35.25 C ATOM 571 CG LEU A 36 7.612 3.669 -4.618 1.00 32.52 C ATOM 572 CD1 LEU A 36 6.181 3.339 -4.292 1.00 35.44 C ATOM 573 CD2 LEU A 36 8.291 4.348 -3.444 1.00 65.23 C ATOM 0 H LEU A 36 9.345 0.207 -5.669 1.00 34.42 H new ATOM 0 HA LEU A 36 9.289 1.803 -3.189 1.00 33.21 H new ATOM 0 HB2 LEU A 36 9.340 2.776 -5.505 1.00 35.25 H new ATOM 0 HB3 LEU A 36 7.839 1.942 -5.857 1.00 35.25 H new ATOM 0 HG LEU A 36 7.597 4.362 -5.460 1.00 32.52 H new ATOM 0 HD11 LEU A 36 5.660 4.245 -3.984 1.00 35.44 H new ATOM 0 HD12 LEU A 36 5.694 2.922 -5.173 1.00 35.44 H new ATOM 0 HD13 LEU A 36 6.151 2.611 -3.482 1.00 35.44 H new ATOM 0 HD21 LEU A 36 7.714 5.223 -3.146 1.00 65.23 H new ATOM 0 HD22 LEU A 36 8.352 3.652 -2.607 1.00 65.23 H new ATOM 0 HD23 LEU A 36 9.295 4.657 -3.734 1.00 65.23 H new ATOM 585 N GLN A 37 7.438 0.586 -2.097 1.00 71.11 N ATOM 586 CA GLN A 37 6.292 -0.046 -1.443 1.00 75.45 C ATOM 587 C GLN A 37 5.220 0.974 -1.143 1.00 35.23 C ATOM 588 O GLN A 37 5.480 1.980 -0.508 1.00 2.13 O ATOM 589 CB GLN A 37 6.634 -0.787 -0.105 1.00 1.42 C ATOM 590 CG GLN A 37 7.227 -2.220 -0.169 1.00 45.04 C ATOM 591 CD GLN A 37 8.680 -2.363 -0.537 1.00 54.34 C ATOM 592 OE1 GLN A 37 9.172 -1.528 -1.340 1.00 72.12 O flip ATOM 593 NE2 GLN A 37 9.339 -3.294 -0.086 1.00 34.34 N flip ATOM 0 H GLN A 37 8.118 1.000 -1.460 1.00 71.11 H new ATOM 0 HA GLN A 37 5.948 -0.795 -2.157 1.00 75.45 H new ATOM 0 HB2 GLN A 37 7.338 -0.164 0.446 1.00 1.42 H new ATOM 0 HB3 GLN A 37 5.720 -0.835 0.487 1.00 1.42 H new ATOM 0 HG2 GLN A 37 7.081 -2.687 0.805 1.00 45.04 H new ATOM 0 HG3 GLN A 37 6.641 -2.793 -0.888 1.00 45.04 H new ATOM 0 HE21 GLN A 37 8.911 -3.954 0.563 1.00 34.34 H new ATOM 0 HE22 GLN A 37 10.315 -3.408 -0.360 1.00 34.34 H new ATOM 602 N ILE A 38 4.037 0.719 -1.591 1.00 1.14 N ATOM 603 CA ILE A 38 2.910 1.558 -1.263 1.00 12.23 C ATOM 604 C ILE A 38 2.050 0.783 -0.310 1.00 30.31 C ATOM 605 O ILE A 38 1.729 -0.345 -0.577 1.00 53.11 O ATOM 606 CB ILE A 38 2.083 1.899 -2.517 1.00 12.43 C ATOM 607 CG1 ILE A 38 2.949 2.615 -3.537 1.00 2.23 C ATOM 608 CG2 ILE A 38 0.846 2.737 -2.159 1.00 60.13 C ATOM 609 CD1 ILE A 38 2.250 2.912 -4.829 1.00 1.02 C ATOM 0 H ILE A 38 3.813 -0.073 -2.194 1.00 1.14 H new ATOM 0 HA ILE A 38 3.262 2.494 -0.830 1.00 12.23 H new ATOM 0 HB ILE A 38 1.729 0.967 -2.956 1.00 12.43 H new ATOM 0 HG12 ILE A 38 3.304 3.550 -3.104 1.00 2.23 H new ATOM 0 HG13 ILE A 38 3.829 2.005 -3.743 1.00 2.23 H new ATOM 0 HG21 ILE A 38 0.284 2.961 -3.065 1.00 60.13 H new ATOM 0 HG22 ILE A 38 0.214 2.177 -1.469 1.00 60.13 H new ATOM 0 HG23 ILE A 38 1.161 3.668 -1.688 1.00 60.13 H new ATOM 0 HD11 ILE A 38 2.936 3.424 -5.504 1.00 1.02 H new ATOM 0 HD12 ILE A 38 1.919 1.980 -5.286 1.00 1.02 H new ATOM 0 HD13 ILE A 38 1.386 3.549 -4.637 1.00 1.02 H new ATOM 621 N VAL A 39 1.719 1.360 0.792 1.00 14.30 N ATOM 622 CA VAL A 39 0.904 0.711 1.778 1.00 23.45 C ATOM 623 C VAL A 39 -0.418 1.443 1.889 1.00 3.15 C ATOM 624 O VAL A 39 -0.457 2.676 1.990 1.00 13.12 O ATOM 625 CB VAL A 39 1.600 0.686 3.167 1.00 74.10 C ATOM 626 CG1 VAL A 39 0.742 -0.027 4.196 1.00 64.21 C ATOM 627 CG2 VAL A 39 2.979 0.043 3.082 1.00 20.20 C ATOM 0 H VAL A 39 2.006 2.306 1.044 1.00 14.30 H new ATOM 0 HA VAL A 39 0.743 -0.320 1.464 1.00 23.45 H new ATOM 0 HB VAL A 39 1.728 1.720 3.488 1.00 74.10 H new ATOM 0 HG11 VAL A 39 1.254 -0.029 5.158 1.00 64.21 H new ATOM 0 HG12 VAL A 39 -0.213 0.489 4.294 1.00 64.21 H new ATOM 0 HG13 VAL A 39 0.568 -1.054 3.876 1.00 64.21 H new ATOM 0 HG21 VAL A 39 3.441 0.040 4.069 1.00 20.20 H new ATOM 0 HG22 VAL A 39 2.881 -0.982 2.724 1.00 20.20 H new ATOM 0 HG23 VAL A 39 3.603 0.610 2.391 1.00 20.20 H new ATOM 637 N ALA A 40 -1.478 0.707 1.868 1.00 0.31 N ATOM 638 CA ALA A 40 -2.785 1.267 1.944 1.00 42.52 C ATOM 639 C ALA A 40 -3.616 0.460 2.872 1.00 40.20 C ATOM 640 O ALA A 40 -3.413 -0.740 3.007 1.00 64.15 O ATOM 641 CB ALA A 40 -3.421 1.260 0.581 1.00 2.10 C ATOM 0 H ALA A 40 -1.461 -0.310 1.797 1.00 0.31 H new ATOM 0 HA ALA A 40 -2.714 2.292 2.308 1.00 42.52 H new ATOM 0 HB1 ALA A 40 -4.421 1.689 0.644 1.00 2.10 H new ATOM 0 HB2 ALA A 40 -2.815 1.850 -0.106 1.00 2.10 H new ATOM 0 HB3 ALA A 40 -3.489 0.235 0.216 1.00 2.10 H new ATOM 647 N ARG A 41 -4.533 1.095 3.528 1.00 14.23 N ATOM 648 CA ARG A 41 -5.436 0.368 4.350 1.00 21.14 C ATOM 649 C ARG A 41 -6.785 0.498 3.747 1.00 33.33 C ATOM 650 O ARG A 41 -7.194 1.590 3.410 1.00 74.42 O ATOM 651 CB ARG A 41 -5.444 0.832 5.810 1.00 43.50 C ATOM 652 CG ARG A 41 -6.174 -0.158 6.697 1.00 34.13 C ATOM 653 CD ARG A 41 -5.931 0.067 8.164 1.00 2.32 C ATOM 654 NE ARG A 41 -6.433 1.339 8.662 1.00 34.35 N ATOM 655 CZ ARG A 41 -6.856 1.513 9.917 1.00 5.32 C ATOM 656 NH1 ARG A 41 -6.831 0.492 10.769 1.00 40.13 N ATOM 657 NH2 ARG A 41 -7.287 2.698 10.319 1.00 1.54 N ATOM 0 H ARG A 41 -4.673 2.105 3.510 1.00 14.23 H new ATOM 0 HA ARG A 41 -5.114 -0.673 4.387 1.00 21.14 H new ATOM 0 HB2 ARG A 41 -4.419 0.952 6.162 1.00 43.50 H new ATOM 0 HB3 ARG A 41 -5.922 1.809 5.881 1.00 43.50 H new ATOM 0 HG2 ARG A 41 -7.244 -0.093 6.499 1.00 34.13 H new ATOM 0 HG3 ARG A 41 -5.862 -1.169 6.435 1.00 34.13 H new ATOM 0 HD2 ARG A 41 -6.398 -0.741 8.727 1.00 2.32 H new ATOM 0 HD3 ARG A 41 -4.860 0.011 8.356 1.00 2.32 H new ATOM 0 HE ARG A 41 -6.463 2.134 8.024 1.00 34.35 H new ATOM 0 HH11 ARG A 41 -6.490 -0.419 10.463 1.00 40.13 H new ATOM 0 HH12 ARG A 41 -7.153 0.620 11.728 1.00 40.13 H new ATOM 0 HH21 ARG A 41 -7.297 3.484 9.669 1.00 1.54 H new ATOM 0 HH22 ARG A 41 -7.609 2.825 11.279 1.00 1.54 H new ATOM 671 N LEU A 42 -7.445 -0.589 3.575 1.00 14.22 N ATOM 672 CA LEU A 42 -8.746 -0.586 2.961 1.00 54.22 C ATOM 673 C LEU A 42 -9.791 -0.068 3.948 1.00 22.14 C ATOM 674 O LEU A 42 -9.648 -0.237 5.144 1.00 2.53 O ATOM 675 CB LEU A 42 -9.083 -1.995 2.478 1.00 0.31 C ATOM 676 CG LEU A 42 -8.072 -2.614 1.503 1.00 14.30 C ATOM 677 CD1 LEU A 42 -8.466 -4.020 1.123 1.00 60.45 C ATOM 678 CD2 LEU A 42 -7.894 -1.752 0.264 1.00 45.25 C ATOM 0 H LEU A 42 -7.109 -1.512 3.852 1.00 14.22 H new ATOM 0 HA LEU A 42 -8.746 0.081 2.099 1.00 54.22 H new ATOM 0 HB2 LEU A 42 -9.171 -2.648 3.347 1.00 0.31 H new ATOM 0 HB3 LEU A 42 -10.060 -1.972 1.996 1.00 0.31 H new ATOM 0 HG LEU A 42 -7.113 -2.660 2.019 1.00 14.30 H new ATOM 0 HD11 LEU A 42 -7.730 -4.430 0.432 1.00 60.45 H new ATOM 0 HD12 LEU A 42 -8.508 -4.641 2.018 1.00 60.45 H new ATOM 0 HD13 LEU A 42 -9.445 -4.007 0.644 1.00 60.45 H new ATOM 0 HD21 LEU A 42 -7.171 -2.220 -0.404 1.00 45.25 H new ATOM 0 HD22 LEU A 42 -8.850 -1.651 -0.249 1.00 45.25 H new ATOM 0 HD23 LEU A 42 -7.532 -0.766 0.556 1.00 45.25 H new ATOM 690 N LYS A 43 -10.807 0.584 3.445 1.00 12.43 N ATOM 691 CA LYS A 43 -11.849 1.128 4.270 1.00 65.55 C ATOM 692 C LYS A 43 -12.837 0.068 4.663 1.00 10.22 C ATOM 693 O LYS A 43 -13.061 -0.180 5.847 1.00 43.55 O ATOM 694 CB LYS A 43 -12.577 2.264 3.551 1.00 22.05 C ATOM 695 CG LYS A 43 -11.678 3.419 3.141 1.00 44.42 C ATOM 696 CD LYS A 43 -12.451 4.535 2.456 1.00 51.04 C ATOM 697 CE LYS A 43 -13.488 5.121 3.385 1.00 40.22 C ATOM 698 NZ LYS A 43 -14.216 6.257 2.787 1.00 2.33 N ATOM 0 H LYS A 43 -10.934 0.752 2.447 1.00 12.43 H new ATOM 0 HA LYS A 43 -11.379 1.521 5.171 1.00 65.55 H new ATOM 0 HB2 LYS A 43 -13.063 1.863 2.662 1.00 22.05 H new ATOM 0 HB3 LYS A 43 -13.365 2.645 4.201 1.00 22.05 H new ATOM 0 HG2 LYS A 43 -11.175 3.816 4.023 1.00 44.42 H new ATOM 0 HG3 LYS A 43 -10.902 3.052 2.469 1.00 44.42 H new ATOM 0 HD2 LYS A 43 -11.762 5.316 2.135 1.00 51.04 H new ATOM 0 HD3 LYS A 43 -12.936 4.149 1.559 1.00 51.04 H new ATOM 0 HE2 LYS A 43 -14.201 4.344 3.662 1.00 40.22 H new ATOM 0 HE3 LYS A 43 -13.002 5.450 4.303 1.00 40.22 H new ATOM 0 HZ1 LYS A 43 -14.914 6.619 3.468 1.00 2.33 H new ATOM 0 HZ2 LYS A 43 -13.543 7.012 2.546 1.00 2.33 H new ATOM 0 HZ3 LYS A 43 -14.705 5.941 1.925 1.00 2.33 H new ATOM 712 N ASN A 44 -13.403 -0.568 3.672 1.00 2.20 N ATOM 713 CA ASN A 44 -14.440 -1.556 3.889 1.00 74.42 C ATOM 714 C ASN A 44 -13.820 -2.839 4.421 1.00 43.33 C ATOM 715 O ASN A 44 -14.366 -3.495 5.308 1.00 12.43 O ATOM 716 CB ASN A 44 -15.172 -1.812 2.549 1.00 31.21 C ATOM 717 CG ASN A 44 -16.421 -2.689 2.648 1.00 44.43 C ATOM 718 OD1 ASN A 44 -16.544 -3.565 3.496 1.00 4.12 O ATOM 719 ND2 ASN A 44 -17.362 -2.445 1.766 1.00 74.13 N ATOM 0 H ASN A 44 -13.163 -0.420 2.692 1.00 2.20 H new ATOM 0 HA ASN A 44 -15.159 -1.195 4.624 1.00 74.42 H new ATOM 0 HB2 ASN A 44 -15.455 -0.851 2.118 1.00 31.21 H new ATOM 0 HB3 ASN A 44 -14.473 -2.279 1.855 1.00 31.21 H new ATOM 0 HD21 ASN A 44 -18.223 -2.991 1.775 1.00 74.13 H new ATOM 0 HD22 ASN A 44 -17.232 -1.709 1.072 1.00 74.13 H new ATOM 726 N ASN A 45 -12.648 -3.155 3.928 1.00 23.05 N ATOM 727 CA ASN A 45 -12.000 -4.402 4.293 1.00 70.43 C ATOM 728 C ASN A 45 -11.074 -4.193 5.519 1.00 43.03 C ATOM 729 O ASN A 45 -10.786 -5.140 6.259 1.00 52.23 O ATOM 730 CB ASN A 45 -11.222 -4.938 3.073 1.00 11.31 C ATOM 731 CG ASN A 45 -10.833 -6.426 3.126 1.00 63.03 C ATOM 732 OD1 ASN A 45 -10.601 -6.967 4.284 1.00 11.42 O flip ATOM 733 ND2 ASN A 45 -10.739 -7.078 2.090 1.00 2.42 N flip ATOM 0 H ASN A 45 -12.121 -2.573 3.276 1.00 23.05 H new ATOM 0 HA ASN A 45 -12.749 -5.140 4.580 1.00 70.43 H new ATOM 0 HB2 ASN A 45 -11.825 -4.771 2.180 1.00 11.31 H new ATOM 0 HB3 ASN A 45 -10.312 -4.348 2.958 1.00 11.31 H new ATOM 0 HD21 ASN A 45 -10.925 -6.635 1.190 1.00 2.42 H new ATOM 0 HD22 ASN A 45 -10.475 -8.062 2.129 1.00 2.42 H new ATOM 740 N ASN A 46 -10.598 -2.952 5.705 1.00 0.05 N ATOM 741 CA ASN A 46 -9.731 -2.544 6.869 1.00 20.43 C ATOM 742 C ASN A 46 -8.348 -3.233 6.873 1.00 25.54 C ATOM 743 O ASN A 46 -7.509 -2.967 7.724 1.00 51.44 O ATOM 744 CB ASN A 46 -10.509 -2.699 8.216 1.00 54.41 C ATOM 745 CG ASN A 46 -9.731 -2.289 9.469 1.00 12.41 C ATOM 746 OD1 ASN A 46 -9.731 -1.123 9.867 1.00 43.45 O ATOM 747 ND2 ASN A 46 -9.110 -3.246 10.118 1.00 31.53 N ATOM 0 H ASN A 46 -10.793 -2.186 5.061 1.00 0.05 H new ATOM 0 HA ASN A 46 -9.500 -1.485 6.749 1.00 20.43 H new ATOM 0 HB2 ASN A 46 -11.420 -2.102 8.162 1.00 54.41 H new ATOM 0 HB3 ASN A 46 -10.816 -3.740 8.322 1.00 54.41 H new ATOM 0 HD21 ASN A 46 -8.607 -3.035 10.980 1.00 31.53 H new ATOM 0 HD22 ASN A 46 -9.130 -4.201 9.760 1.00 31.53 H new ATOM 754 N ARG A 47 -8.094 -4.084 5.899 1.00 21.04 N ATOM 755 CA ARG A 47 -6.835 -4.702 5.802 1.00 13.02 C ATOM 756 C ARG A 47 -5.834 -3.739 5.267 1.00 12.03 C ATOM 757 O ARG A 47 -6.148 -2.926 4.388 1.00 60.34 O ATOM 758 CB ARG A 47 -6.920 -5.865 4.888 1.00 60.43 C ATOM 759 CG ARG A 47 -7.709 -7.001 5.398 1.00 61.24 C ATOM 760 CD ARG A 47 -7.713 -8.039 4.345 1.00 65.53 C ATOM 761 NE ARG A 47 -8.371 -9.276 4.736 1.00 3.42 N ATOM 762 CZ ARG A 47 -8.618 -10.282 3.896 1.00 60.21 C ATOM 763 NH1 ARG A 47 -8.231 -10.196 2.631 1.00 53.11 N ATOM 764 NH2 ARG A 47 -9.238 -11.372 4.323 1.00 12.43 N ATOM 0 H ARG A 47 -8.760 -4.348 5.173 1.00 21.04 H new ATOM 0 HA ARG A 47 -6.528 -5.032 6.795 1.00 13.02 H new ATOM 0 HB2 ARG A 47 -7.354 -5.535 3.944 1.00 60.43 H new ATOM 0 HB3 ARG A 47 -5.910 -6.212 4.671 1.00 60.43 H new ATOM 0 HG2 ARG A 47 -7.274 -7.389 6.319 1.00 61.24 H new ATOM 0 HG3 ARG A 47 -8.726 -6.688 5.633 1.00 61.24 H new ATOM 0 HD2 ARG A 47 -8.207 -7.641 3.459 1.00 65.53 H new ATOM 0 HD3 ARG A 47 -6.684 -8.260 4.063 1.00 65.53 H new ATOM 0 HE ARG A 47 -8.660 -9.380 5.709 1.00 3.42 H new ATOM 0 HH11 ARG A 47 -7.745 -9.362 2.302 1.00 53.11 H new ATOM 0 HH12 ARG A 47 -8.419 -10.964 1.987 1.00 53.11 H new ATOM 0 HH21 ARG A 47 -9.529 -11.444 5.298 1.00 12.43 H new ATOM 0 HH22 ARG A 47 -9.425 -12.139 3.677 1.00 12.43 H new ATOM 778 N GLN A 48 -4.660 -3.802 5.788 1.00 23.52 N ATOM 779 CA GLN A 48 -3.628 -3.006 5.326 1.00 70.24 C ATOM 780 C GLN A 48 -2.771 -3.842 4.408 1.00 4.32 C ATOM 781 O GLN A 48 -2.181 -4.847 4.820 1.00 53.35 O ATOM 782 CB GLN A 48 -2.858 -2.424 6.501 1.00 3.34 C ATOM 783 CG GLN A 48 -1.741 -1.551 6.099 1.00 64.54 C ATOM 784 CD GLN A 48 -1.170 -0.759 7.249 1.00 74.20 C ATOM 785 OE1 GLN A 48 -1.603 0.373 7.515 1.00 71.32 O ATOM 786 NE2 GLN A 48 -0.225 -1.331 7.945 1.00 74.24 N ATOM 0 H GLN A 48 -4.407 -4.423 6.557 1.00 23.52 H new ATOM 0 HA GLN A 48 -4.002 -2.154 4.758 1.00 70.24 H new ATOM 0 HB2 GLN A 48 -3.544 -1.856 7.129 1.00 3.34 H new ATOM 0 HB3 GLN A 48 -2.469 -3.240 7.110 1.00 3.34 H new ATOM 0 HG2 GLN A 48 -0.952 -2.160 5.657 1.00 64.54 H new ATOM 0 HG3 GLN A 48 -2.084 -0.863 5.326 1.00 64.54 H new ATOM 0 HE21 GLN A 48 0.102 -2.263 7.692 1.00 74.24 H new ATOM 0 HE22 GLN A 48 0.186 -0.845 8.742 1.00 74.24 H new ATOM 795 N VAL A 49 -2.725 -3.436 3.184 1.00 12.24 N ATOM 796 CA VAL A 49 -2.041 -4.153 2.144 1.00 44.51 C ATOM 797 C VAL A 49 -1.120 -3.221 1.412 1.00 13.20 C ATOM 798 O VAL A 49 -0.992 -2.045 1.777 1.00 4.14 O ATOM 799 CB VAL A 49 -3.042 -4.791 1.128 1.00 22.23 C ATOM 800 CG1 VAL A 49 -3.917 -5.839 1.803 1.00 15.31 C ATOM 801 CG2 VAL A 49 -3.915 -3.721 0.459 1.00 52.45 C ATOM 0 H VAL A 49 -3.171 -2.576 2.864 1.00 12.24 H new ATOM 0 HA VAL A 49 -1.473 -4.957 2.612 1.00 44.51 H new ATOM 0 HB VAL A 49 -2.451 -5.282 0.355 1.00 22.23 H new ATOM 0 HG11 VAL A 49 -4.603 -6.266 1.072 1.00 15.31 H new ATOM 0 HG12 VAL A 49 -3.288 -6.629 2.214 1.00 15.31 H new ATOM 0 HG13 VAL A 49 -4.487 -5.374 2.607 1.00 15.31 H new ATOM 0 HG21 VAL A 49 -4.601 -4.197 -0.242 1.00 52.45 H new ATOM 0 HG22 VAL A 49 -4.486 -3.189 1.220 1.00 52.45 H new ATOM 0 HG23 VAL A 49 -3.280 -3.016 -0.077 1.00 52.45 H new ATOM 811 N CYS A 50 -0.494 -3.714 0.393 1.00 25.22 N ATOM 812 CA CYS A 50 0.386 -2.911 -0.373 1.00 63.40 C ATOM 813 C CYS A 50 -0.177 -2.710 -1.755 1.00 64.21 C ATOM 814 O CYS A 50 -0.930 -3.541 -2.254 1.00 32.03 O ATOM 815 CB CYS A 50 1.769 -3.531 -0.441 1.00 4.20 C ATOM 816 SG CYS A 50 2.534 -3.845 1.190 1.00 23.52 S ATOM 0 H CYS A 50 -0.581 -4.679 0.074 1.00 25.22 H new ATOM 0 HA CYS A 50 0.482 -1.940 0.113 1.00 63.40 H new ATOM 0 HB2 CYS A 50 1.706 -4.472 -0.987 1.00 4.20 H new ATOM 0 HB3 CYS A 50 2.422 -2.873 -1.015 1.00 4.20 H new ATOM 821 N ILE A 51 0.166 -1.618 -2.350 1.00 73.43 N ATOM 822 CA ILE A 51 -0.277 -1.279 -3.662 1.00 71.20 C ATOM 823 C ILE A 51 0.915 -1.238 -4.584 1.00 53.13 C ATOM 824 O ILE A 51 2.015 -0.847 -4.173 1.00 22.42 O ATOM 825 CB ILE A 51 -1.004 0.081 -3.700 1.00 65.53 C ATOM 826 CG1 ILE A 51 -2.141 0.101 -2.693 1.00 11.30 C ATOM 827 CG2 ILE A 51 -1.543 0.347 -5.090 1.00 54.21 C ATOM 828 CD1 ILE A 51 -2.999 1.351 -2.767 1.00 24.24 C ATOM 0 H ILE A 51 0.777 -0.919 -1.928 1.00 73.43 H new ATOM 0 HA ILE A 51 -0.990 -2.038 -3.983 1.00 71.20 H new ATOM 0 HB ILE A 51 -0.290 0.862 -3.440 1.00 65.53 H new ATOM 0 HG12 ILE A 51 -2.773 -0.773 -2.854 1.00 11.30 H new ATOM 0 HG13 ILE A 51 -1.727 0.014 -1.689 1.00 11.30 H new ATOM 0 HG21 ILE A 51 -2.054 1.310 -5.104 1.00 54.21 H new ATOM 0 HG22 ILE A 51 -0.719 0.363 -5.803 1.00 54.21 H new ATOM 0 HG23 ILE A 51 -2.245 -0.440 -5.365 1.00 54.21 H new ATOM 0 HD11 ILE A 51 -3.790 1.294 -2.019 1.00 24.24 H new ATOM 0 HD12 ILE A 51 -2.381 2.228 -2.576 1.00 24.24 H new ATOM 0 HD13 ILE A 51 -3.443 1.429 -3.759 1.00 24.24 H new ATOM 840 N ASP A 52 0.710 -1.668 -5.793 1.00 10.52 N ATOM 841 CA ASP A 52 1.751 -1.717 -6.778 1.00 21.24 C ATOM 842 C ASP A 52 1.843 -0.374 -7.493 1.00 33.42 C ATOM 843 O ASP A 52 0.811 0.202 -7.887 1.00 64.43 O ATOM 844 CB ASP A 52 1.403 -2.786 -7.780 1.00 73.12 C ATOM 845 CG ASP A 52 2.547 -3.158 -8.696 1.00 4.40 C ATOM 846 OD1 ASP A 52 3.012 -2.310 -9.463 1.00 0.04 O ATOM 847 OD2 ASP A 52 2.968 -4.336 -8.672 1.00 51.12 O ATOM 0 H ASP A 52 -0.195 -1.999 -6.128 1.00 10.52 H new ATOM 0 HA ASP A 52 2.706 -1.936 -6.301 1.00 21.24 H new ATOM 0 HB2 ASP A 52 1.072 -3.677 -7.247 1.00 73.12 H new ATOM 0 HB3 ASP A 52 0.562 -2.445 -8.384 1.00 73.12 H new ATOM 852 N PRO A 53 3.062 0.148 -7.683 1.00 41.14 N ATOM 853 CA PRO A 53 3.283 1.417 -8.373 1.00 44.11 C ATOM 854 C PRO A 53 2.884 1.404 -9.870 1.00 33.21 C ATOM 855 O PRO A 53 2.910 2.448 -10.522 1.00 1.33 O ATOM 856 CB PRO A 53 4.791 1.665 -8.218 1.00 13.04 C ATOM 857 CG PRO A 53 5.374 0.325 -7.956 1.00 41.14 C ATOM 858 CD PRO A 53 4.329 -0.442 -7.204 1.00 14.33 C ATOM 0 HA PRO A 53 2.657 2.199 -7.943 1.00 44.11 H new ATOM 0 HB2 PRO A 53 5.213 2.110 -9.119 1.00 13.04 H new ATOM 0 HB3 PRO A 53 4.996 2.352 -7.397 1.00 13.04 H new ATOM 0 HG2 PRO A 53 5.631 -0.178 -8.889 1.00 41.14 H new ATOM 0 HG3 PRO A 53 6.292 0.406 -7.374 1.00 41.14 H new ATOM 0 HD2 PRO A 53 4.382 -1.509 -7.418 1.00 14.33 H new ATOM 0 HD3 PRO A 53 4.444 -0.327 -6.126 1.00 14.33 H new ATOM 866 N LYS A 54 2.520 0.238 -10.419 1.00 60.11 N ATOM 867 CA LYS A 54 2.111 0.170 -11.825 1.00 14.15 C ATOM 868 C LYS A 54 0.686 0.668 -12.017 1.00 53.20 C ATOM 869 O LYS A 54 0.212 0.797 -13.156 1.00 73.05 O ATOM 870 CB LYS A 54 2.221 -1.241 -12.386 1.00 65.14 C ATOM 871 CG LYS A 54 1.212 -2.229 -11.835 1.00 14.43 C ATOM 872 CD LYS A 54 1.402 -3.584 -12.457 1.00 35.53 C ATOM 873 CE LYS A 54 2.747 -4.197 -12.084 1.00 54.34 C ATOM 874 NZ LYS A 54 2.939 -5.525 -12.684 1.00 31.13 N ATOM 0 H LYS A 54 2.500 -0.653 -9.923 1.00 60.11 H new ATOM 0 HA LYS A 54 2.797 0.819 -12.370 1.00 14.15 H new ATOM 0 HB2 LYS A 54 2.108 -1.195 -13.469 1.00 65.14 H new ATOM 0 HB3 LYS A 54 3.224 -1.619 -12.186 1.00 65.14 H new ATOM 0 HG2 LYS A 54 1.320 -2.302 -10.753 1.00 14.43 H new ATOM 0 HG3 LYS A 54 0.201 -1.872 -12.031 1.00 14.43 H new ATOM 0 HD2 LYS A 54 0.599 -4.247 -12.135 1.00 35.53 H new ATOM 0 HD3 LYS A 54 1.330 -3.499 -13.541 1.00 35.53 H new ATOM 0 HE2 LYS A 54 3.549 -3.534 -12.409 1.00 54.34 H new ATOM 0 HE3 LYS A 54 2.819 -4.277 -10.999 1.00 54.34 H new ATOM 0 HZ1 LYS A 54 3.867 -5.902 -12.403 1.00 31.13 H new ATOM 0 HZ2 LYS A 54 2.190 -6.167 -12.354 1.00 31.13 H new ATOM 0 HZ3 LYS A 54 2.897 -5.447 -13.720 1.00 31.13 H new ATOM 888 N LEU A 55 -0.011 0.933 -10.923 1.00 13.41 N ATOM 889 CA LEU A 55 -1.353 1.404 -11.004 1.00 62.43 C ATOM 890 C LEU A 55 -1.424 2.836 -11.494 1.00 4.23 C ATOM 891 O LEU A 55 -0.616 3.689 -11.119 1.00 21.43 O ATOM 892 CB LEU A 55 -2.081 1.199 -9.696 1.00 12.40 C ATOM 893 CG LEU A 55 -2.505 -0.229 -9.370 1.00 53.41 C ATOM 894 CD1 LEU A 55 -3.181 -0.272 -8.025 1.00 35.44 C ATOM 895 CD2 LEU A 55 -3.465 -0.734 -10.424 1.00 72.03 C ATOM 0 H LEU A 55 0.346 0.824 -9.974 1.00 13.41 H new ATOM 0 HA LEU A 55 -1.870 0.805 -11.754 1.00 62.43 H new ATOM 0 HB2 LEU A 55 -1.441 1.557 -8.890 1.00 12.40 H new ATOM 0 HB3 LEU A 55 -2.972 1.827 -9.699 1.00 12.40 H new ATOM 0 HG LEU A 55 -1.617 -0.861 -9.351 1.00 53.41 H new ATOM 0 HD11 LEU A 55 -3.480 -1.296 -7.801 1.00 35.44 H new ATOM 0 HD12 LEU A 55 -2.490 0.080 -7.259 1.00 35.44 H new ATOM 0 HD13 LEU A 55 -4.063 0.369 -8.040 1.00 35.44 H new ATOM 0 HD21 LEU A 55 -3.764 -1.755 -10.185 1.00 72.03 H new ATOM 0 HD22 LEU A 55 -4.347 -0.094 -10.449 1.00 72.03 H new ATOM 0 HD23 LEU A 55 -2.977 -0.718 -11.398 1.00 72.03 H new ATOM 907 N LYS A 56 -2.400 3.086 -12.316 1.00 0.40 N ATOM 908 CA LYS A 56 -2.555 4.356 -12.991 1.00 52.20 C ATOM 909 C LYS A 56 -3.080 5.437 -12.073 1.00 65.23 C ATOM 910 O LYS A 56 -2.670 6.591 -12.185 1.00 2.14 O ATOM 911 CB LYS A 56 -3.420 4.205 -14.238 1.00 75.24 C ATOM 912 CG LYS A 56 -2.819 3.247 -15.252 1.00 31.22 C ATOM 913 CD LYS A 56 -3.687 3.095 -16.482 1.00 24.25 C ATOM 914 CE LYS A 56 -3.061 2.122 -17.470 1.00 21.53 C ATOM 915 NZ LYS A 56 -1.715 2.562 -17.906 1.00 31.23 N ATOM 0 H LYS A 56 -3.126 2.407 -12.545 1.00 0.40 H new ATOM 0 HA LYS A 56 -1.562 4.678 -13.306 1.00 52.20 H new ATOM 0 HB2 LYS A 56 -4.409 3.849 -13.949 1.00 75.24 H new ATOM 0 HB3 LYS A 56 -3.556 5.182 -14.702 1.00 75.24 H new ATOM 0 HG2 LYS A 56 -1.833 3.606 -15.548 1.00 31.22 H new ATOM 0 HG3 LYS A 56 -2.677 2.271 -14.787 1.00 31.22 H new ATOM 0 HD2 LYS A 56 -4.676 2.740 -16.193 1.00 24.25 H new ATOM 0 HD3 LYS A 56 -3.824 4.066 -16.958 1.00 24.25 H new ATOM 0 HE2 LYS A 56 -2.989 1.136 -17.011 1.00 21.53 H new ATOM 0 HE3 LYS A 56 -3.709 2.022 -18.341 1.00 21.53 H new ATOM 0 HZ1 LYS A 56 -1.439 2.039 -18.761 1.00 31.23 H new ATOM 0 HZ2 LYS A 56 -1.733 3.581 -18.114 1.00 31.23 H new ATOM 0 HZ3 LYS A 56 -1.027 2.376 -17.149 1.00 31.23 H new ATOM 929 N TRP A 57 -3.967 5.084 -11.137 1.00 71.50 N ATOM 930 CA TRP A 57 -4.436 6.097 -10.198 1.00 41.34 C ATOM 931 C TRP A 57 -3.313 6.419 -9.226 1.00 3.43 C ATOM 932 O TRP A 57 -3.219 7.522 -8.676 1.00 35.13 O ATOM 933 CB TRP A 57 -5.757 5.718 -9.478 1.00 2.11 C ATOM 934 CG TRP A 57 -5.734 4.561 -8.506 1.00 4.11 C ATOM 935 CD1 TRP A 57 -6.002 3.245 -8.763 1.00 71.21 C ATOM 936 CD2 TRP A 57 -5.481 4.644 -7.099 1.00 44.45 C ATOM 937 NE1 TRP A 57 -5.930 2.517 -7.607 1.00 63.12 N ATOM 938 CE2 TRP A 57 -5.609 3.347 -6.573 1.00 64.53 C ATOM 939 CE3 TRP A 57 -5.154 5.692 -6.234 1.00 71.03 C ATOM 940 CZ2 TRP A 57 -5.432 3.069 -5.227 1.00 43.35 C ATOM 941 CZ3 TRP A 57 -4.977 5.415 -4.895 1.00 54.41 C ATOM 942 CH2 TRP A 57 -5.115 4.116 -4.403 1.00 42.20 C ATOM 0 H TRP A 57 -4.357 4.150 -11.014 1.00 71.50 H new ATOM 0 HA TRP A 57 -4.693 6.992 -10.764 1.00 41.34 H new ATOM 0 HB2 TRP A 57 -6.107 6.599 -8.939 1.00 2.11 H new ATOM 0 HB3 TRP A 57 -6.501 5.496 -10.243 1.00 2.11 H new ATOM 0 HD1 TRP A 57 -6.236 2.840 -9.736 1.00 71.21 H new ATOM 0 HE1 TRP A 57 -6.091 1.513 -7.530 1.00 63.12 H new ATOM 0 HE3 TRP A 57 -5.042 6.699 -6.607 1.00 71.03 H new ATOM 0 HZ2 TRP A 57 -5.540 2.065 -4.843 1.00 43.35 H new ATOM 0 HZ3 TRP A 57 -4.727 6.216 -4.215 1.00 54.41 H new ATOM 0 HH2 TRP A 57 -4.968 3.932 -3.349 1.00 42.20 H new ATOM 953 N ILE A 58 -2.440 5.445 -9.062 1.00 62.43 N ATOM 954 CA ILE A 58 -1.246 5.594 -8.282 1.00 71.42 C ATOM 955 C ILE A 58 -0.308 6.577 -8.967 1.00 14.41 C ATOM 956 O ILE A 58 0.261 7.438 -8.318 1.00 31.02 O ATOM 957 CB ILE A 58 -0.556 4.225 -8.054 1.00 42.41 C ATOM 958 CG1 ILE A 58 -1.392 3.342 -7.119 1.00 21.41 C ATOM 959 CG2 ILE A 58 0.862 4.370 -7.558 1.00 51.03 C ATOM 960 CD1 ILE A 58 -1.608 3.936 -5.744 1.00 70.42 C ATOM 0 H ILE A 58 -2.549 4.519 -9.476 1.00 62.43 H new ATOM 0 HA ILE A 58 -1.511 5.989 -7.301 1.00 71.42 H new ATOM 0 HB ILE A 58 -0.494 3.730 -9.023 1.00 42.41 H new ATOM 0 HG12 ILE A 58 -2.362 3.158 -7.581 1.00 21.41 H new ATOM 0 HG13 ILE A 58 -0.900 2.375 -7.013 1.00 21.41 H new ATOM 0 HG21 ILE A 58 1.300 3.382 -7.414 1.00 51.03 H new ATOM 0 HG22 ILE A 58 1.449 4.924 -8.291 1.00 51.03 H new ATOM 0 HG23 ILE A 58 0.863 4.908 -6.610 1.00 51.03 H new ATOM 0 HD11 ILE A 58 -2.208 3.253 -5.143 1.00 70.42 H new ATOM 0 HD12 ILE A 58 -0.644 4.095 -5.261 1.00 70.42 H new ATOM 0 HD13 ILE A 58 -2.128 4.889 -5.837 1.00 70.42 H new ATOM 972 N GLN A 59 -0.181 6.459 -10.286 1.00 64.30 N ATOM 973 CA GLN A 59 0.633 7.388 -11.059 1.00 14.22 C ATOM 974 C GLN A 59 0.205 8.815 -10.789 1.00 33.14 C ATOM 975 O GLN A 59 1.036 9.674 -10.436 1.00 44.21 O ATOM 976 CB GLN A 59 0.529 7.105 -12.551 1.00 53.34 C ATOM 977 CG GLN A 59 1.119 5.784 -12.990 1.00 65.35 C ATOM 978 CD GLN A 59 2.598 5.691 -12.692 1.00 61.24 C ATOM 979 OE1 GLN A 59 3.442 6.077 -13.510 1.00 62.44 O ATOM 980 NE2 GLN A 59 2.930 5.155 -11.549 1.00 35.12 N ATOM 0 H GLN A 59 -0.631 5.730 -10.840 1.00 64.30 H new ATOM 0 HA GLN A 59 1.669 7.252 -10.750 1.00 14.22 H new ATOM 0 HB2 GLN A 59 -0.522 7.131 -12.839 1.00 53.34 H new ATOM 0 HB3 GLN A 59 1.028 7.908 -13.094 1.00 53.34 H new ATOM 0 HG2 GLN A 59 0.597 4.970 -12.487 1.00 65.35 H new ATOM 0 HG3 GLN A 59 0.957 5.653 -14.060 1.00 65.35 H new ATOM 0 HE21 GLN A 59 2.205 4.849 -10.900 1.00 35.12 H new ATOM 0 HE22 GLN A 59 3.914 5.043 -11.305 1.00 35.12 H new ATOM 989 N GLU A 60 -1.085 9.054 -10.909 1.00 1.01 N ATOM 990 CA GLU A 60 -1.642 10.361 -10.682 1.00 4.11 C ATOM 991 C GLU A 60 -1.399 10.815 -9.248 1.00 72.01 C ATOM 992 O GLU A 60 -1.083 11.984 -9.013 1.00 40.32 O ATOM 993 CB GLU A 60 -3.129 10.378 -11.014 1.00 14.10 C ATOM 994 CG GLU A 60 -3.427 9.988 -12.452 1.00 33.44 C ATOM 995 CD GLU A 60 -2.702 10.862 -13.452 1.00 51.53 C ATOM 996 OE1 GLU A 60 -3.171 11.987 -13.719 1.00 41.50 O ATOM 997 OE2 GLU A 60 -1.668 10.431 -13.998 1.00 12.01 O ATOM 0 H GLU A 60 -1.772 8.345 -11.167 1.00 1.01 H new ATOM 0 HA GLU A 60 -1.138 11.064 -11.345 1.00 4.11 H new ATOM 0 HB2 GLU A 60 -3.652 9.696 -10.344 1.00 14.10 H new ATOM 0 HB3 GLU A 60 -3.525 11.376 -10.826 1.00 14.10 H new ATOM 0 HG2 GLU A 60 -3.142 8.948 -12.609 1.00 33.44 H new ATOM 0 HG3 GLU A 60 -4.501 10.054 -12.628 1.00 33.44 H new ATOM 1004 N TYR A 61 -1.521 9.886 -8.301 1.00 72.43 N ATOM 1005 CA TYR A 61 -1.274 10.178 -6.895 1.00 71.55 C ATOM 1006 C TYR A 61 0.190 10.604 -6.665 1.00 42.22 C ATOM 1007 O TYR A 61 0.448 11.588 -5.980 1.00 15.23 O ATOM 1008 CB TYR A 61 -1.638 8.972 -6.005 1.00 72.50 C ATOM 1009 CG TYR A 61 -1.485 9.238 -4.518 1.00 25.22 C ATOM 1010 CD1 TYR A 61 -2.466 9.928 -3.819 1.00 12.15 C ATOM 1011 CD2 TYR A 61 -0.356 8.817 -3.821 1.00 73.30 C ATOM 1012 CE1 TYR A 61 -2.330 10.188 -2.471 1.00 21.33 C ATOM 1013 CE2 TYR A 61 -0.212 9.077 -2.473 1.00 44.21 C ATOM 1014 CZ TYR A 61 -1.203 9.764 -1.804 1.00 34.21 C ATOM 1015 OH TYR A 61 -1.061 10.034 -0.460 1.00 1.43 O ATOM 0 H TYR A 61 -1.791 8.920 -8.486 1.00 72.43 H new ATOM 0 HA TYR A 61 -1.917 11.012 -6.613 1.00 71.55 H new ATOM 0 HB2 TYR A 61 -2.669 8.681 -6.208 1.00 72.50 H new ATOM 0 HB3 TYR A 61 -1.008 8.126 -6.280 1.00 72.50 H new ATOM 0 HD1 TYR A 61 -3.350 10.267 -4.339 1.00 12.15 H new ATOM 0 HD2 TYR A 61 0.420 8.278 -4.344 1.00 73.30 H new ATOM 0 HE1 TYR A 61 -3.105 10.722 -1.941 1.00 21.33 H new ATOM 0 HE2 TYR A 61 0.670 8.745 -1.946 1.00 44.21 H new ATOM 0 HH TYR A 61 -0.211 9.666 -0.140 1.00 1.43 H new ATOM 1025 N LEU A 62 1.134 9.877 -7.255 1.00 32.42 N ATOM 1026 CA LEU A 62 2.558 10.202 -7.103 1.00 34.33 C ATOM 1027 C LEU A 62 2.934 11.518 -7.763 1.00 65.53 C ATOM 1028 O LEU A 62 3.805 12.239 -7.268 1.00 44.42 O ATOM 1029 CB LEU A 62 3.486 9.063 -7.566 1.00 5.31 C ATOM 1030 CG LEU A 62 3.704 7.893 -6.581 1.00 32.12 C ATOM 1031 CD1 LEU A 62 2.425 7.197 -6.214 1.00 32.14 C ATOM 1032 CD2 LEU A 62 4.703 6.914 -7.146 1.00 73.51 C ATOM 0 H LEU A 62 0.946 9.063 -7.840 1.00 32.42 H new ATOM 0 HA LEU A 62 2.711 10.323 -6.031 1.00 34.33 H new ATOM 0 HB2 LEU A 62 3.085 8.655 -8.494 1.00 5.31 H new ATOM 0 HB3 LEU A 62 4.459 9.493 -7.802 1.00 5.31 H new ATOM 0 HG LEU A 62 4.101 8.319 -5.660 1.00 32.12 H new ATOM 0 HD11 LEU A 62 2.639 6.384 -5.520 1.00 32.14 H new ATOM 0 HD12 LEU A 62 1.746 7.908 -5.742 1.00 32.14 H new ATOM 0 HD13 LEU A 62 1.960 6.793 -7.113 1.00 32.14 H new ATOM 0 HD21 LEU A 62 4.847 6.094 -6.442 1.00 73.51 H new ATOM 0 HD22 LEU A 62 4.331 6.519 -8.091 1.00 73.51 H new ATOM 0 HD23 LEU A 62 5.654 7.420 -7.314 1.00 73.51 H new ATOM 1044 N GLU A 63 2.283 11.846 -8.867 1.00 32.43 N ATOM 1045 CA GLU A 63 2.568 13.113 -9.542 1.00 11.42 C ATOM 1046 C GLU A 63 1.976 14.242 -8.739 1.00 30.10 C ATOM 1047 O GLU A 63 2.582 15.301 -8.588 1.00 14.00 O ATOM 1048 CB GLU A 63 2.034 13.138 -10.972 1.00 32.51 C ATOM 1049 CG GLU A 63 2.587 12.038 -11.851 1.00 75.54 C ATOM 1050 CD GLU A 63 4.101 12.013 -11.903 1.00 52.20 C ATOM 1051 OE1 GLU A 63 4.691 12.715 -12.737 1.00 31.30 O ATOM 1052 OE2 GLU A 63 4.725 11.253 -11.120 1.00 11.23 O ATOM 0 H GLU A 63 1.568 11.271 -9.312 1.00 32.43 H new ATOM 0 HA GLU A 63 3.650 13.228 -9.608 1.00 11.42 H new ATOM 0 HB2 GLU A 63 0.947 13.057 -10.945 1.00 32.51 H new ATOM 0 HB3 GLU A 63 2.271 14.103 -11.421 1.00 32.51 H new ATOM 0 HG2 GLU A 63 2.227 11.076 -11.486 1.00 75.54 H new ATOM 0 HG3 GLU A 63 2.198 12.161 -12.862 1.00 75.54 H new ATOM 1059 N LYS A 64 0.792 13.988 -8.208 1.00 25.12 N ATOM 1060 CA LYS A 64 0.118 14.894 -7.307 1.00 63.40 C ATOM 1061 C LYS A 64 1.031 15.235 -6.147 1.00 11.50 C ATOM 1062 O LYS A 64 1.418 16.381 -5.968 1.00 24.33 O ATOM 1063 CB LYS A 64 -1.114 14.211 -6.744 1.00 5.33 C ATOM 1064 CG LYS A 64 -1.745 14.949 -5.597 1.00 1.01 C ATOM 1065 CD LYS A 64 -2.463 16.232 -6.029 1.00 21.54 C ATOM 1066 CE LYS A 64 -3.683 15.965 -6.903 1.00 53.01 C ATOM 1067 NZ LYS A 64 -4.726 15.216 -6.172 1.00 10.01 N ATOM 0 H LYS A 64 0.268 13.133 -8.396 1.00 25.12 H new ATOM 0 HA LYS A 64 -0.155 15.798 -7.851 1.00 63.40 H new ATOM 0 HB2 LYS A 64 -1.850 14.097 -7.540 1.00 5.33 H new ATOM 0 HB3 LYS A 64 -0.843 13.208 -6.414 1.00 5.33 H new ATOM 0 HG2 LYS A 64 -2.457 14.292 -5.098 1.00 1.01 H new ATOM 0 HG3 LYS A 64 -0.976 15.199 -4.866 1.00 1.01 H new ATOM 0 HD2 LYS A 64 -2.772 16.785 -5.142 1.00 21.54 H new ATOM 0 HD3 LYS A 64 -1.764 16.867 -6.574 1.00 21.54 H new ATOM 0 HE2 LYS A 64 -4.093 16.912 -7.254 1.00 53.01 H new ATOM 0 HE3 LYS A 64 -3.382 15.401 -7.786 1.00 53.01 H new ATOM 0 HZ1 LYS A 64 -5.610 15.229 -6.719 1.00 10.01 H new ATOM 0 HZ2 LYS A 64 -4.417 14.232 -6.037 1.00 10.01 H new ATOM 0 HZ3 LYS A 64 -4.886 15.659 -5.245 1.00 10.01 H new ATOM 1081 N ALA A 65 1.356 14.216 -5.380 1.00 21.23 N ATOM 1082 CA ALA A 65 2.227 14.339 -4.208 1.00 50.45 C ATOM 1083 C ALA A 65 3.590 14.973 -4.539 1.00 22.21 C ATOM 1084 O ALA A 65 4.127 15.733 -3.733 1.00 21.23 O ATOM 1085 CB ALA A 65 2.421 12.981 -3.548 1.00 21.12 C ATOM 0 H ALA A 65 1.025 13.266 -5.546 1.00 21.23 H new ATOM 0 HA ALA A 65 1.727 15.013 -3.513 1.00 50.45 H new ATOM 0 HB1 ALA A 65 3.070 13.088 -2.679 1.00 21.12 H new ATOM 0 HB2 ALA A 65 1.454 12.588 -3.233 1.00 21.12 H new ATOM 0 HB3 ALA A 65 2.878 12.293 -4.259 1.00 21.12 H new ATOM 1091 N LEU A 66 4.143 14.679 -5.717 1.00 11.22 N ATOM 1092 CA LEU A 66 5.415 15.255 -6.110 1.00 15.21 C ATOM 1093 C LEU A 66 5.280 16.762 -6.390 1.00 55.13 C ATOM 1094 O LEU A 66 6.135 17.562 -5.982 1.00 42.21 O ATOM 1095 CB LEU A 66 5.953 14.537 -7.350 1.00 72.35 C ATOM 1096 CG LEU A 66 7.271 15.057 -7.900 1.00 52.11 C ATOM 1097 CD1 LEU A 66 8.407 14.856 -6.899 1.00 14.15 C ATOM 1098 CD2 LEU A 66 7.595 14.423 -9.241 1.00 22.22 C ATOM 0 H LEU A 66 3.729 14.050 -6.405 1.00 11.22 H new ATOM 0 HA LEU A 66 6.116 15.126 -5.285 1.00 15.21 H new ATOM 0 HB2 LEU A 66 6.073 13.480 -7.110 1.00 72.35 H new ATOM 0 HB3 LEU A 66 5.202 14.602 -8.138 1.00 72.35 H new ATOM 0 HG LEU A 66 7.163 16.130 -8.061 1.00 52.11 H new ATOM 0 HD11 LEU A 66 9.336 15.238 -7.322 1.00 14.15 H new ATOM 0 HD12 LEU A 66 8.180 15.393 -5.978 1.00 14.15 H new ATOM 0 HD13 LEU A 66 8.517 13.794 -6.682 1.00 14.15 H new ATOM 0 HD21 LEU A 66 8.543 14.815 -9.609 1.00 22.22 H new ATOM 0 HD22 LEU A 66 7.670 13.342 -9.124 1.00 22.22 H new ATOM 0 HD23 LEU A 66 6.805 14.657 -9.954 1.00 22.22 H new