USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 458 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 Single : A 10 MET CE :methyl -160:sc= -0.178 (180deg=-0.828) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 1.26 (180deg=1.05) USER MOD Single : A 12 ASN : amide:sc= -2.46! K(o=-2.5!,f=-0.79) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -134:sc= 0.774 (180deg=0.0122) USER MOD Single : A 18 SER OG : rot 180:sc= 0.319 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= -0.0248 (180deg=-0.251) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.59 K(o=-0.59,f=-8!) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= 1.07 K(o=1.1,f=-3.2!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.774 K(o=-0.77,f=-2.4!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 159:sc= -1.64 (180deg=-2.62!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -1.91 K(o=-1.9,f=-0.29) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 60 LYS NZ :NH3+ 162:sc= 1.19 (180deg=0.956) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.246 1.678 -1.866 1.00 44.22 N ATOM 124 CA TRP A 9 -9.136 1.531 -0.932 1.00 10.42 C ATOM 125 C TRP A 9 -9.416 0.352 -0.010 1.00 54.32 C ATOM 126 O TRP A 9 -8.645 -0.600 0.044 1.00 14.41 O ATOM 127 CB TRP A 9 -8.950 2.809 -0.106 1.00 11.31 C ATOM 128 CG TRP A 9 -7.517 3.161 0.201 1.00 45.00 C ATOM 129 CD1 TRP A 9 -6.934 4.384 0.022 1.00 32.04 C ATOM 130 CD2 TRP A 9 -6.487 2.306 0.733 1.00 12.45 C ATOM 131 NE1 TRP A 9 -5.620 4.346 0.415 1.00 65.22 N ATOM 132 CE2 TRP A 9 -5.321 3.086 0.850 1.00 41.43 C ATOM 133 CE3 TRP A 9 -6.431 0.962 1.122 1.00 52.11 C ATOM 134 CZ2 TRP A 9 -4.126 2.574 1.340 1.00 42.24 C ATOM 135 CZ3 TRP A 9 -5.240 0.453 1.605 1.00 10.14 C ATOM 136 CH2 TRP A 9 -4.102 1.259 1.710 1.00 3.43 C ATOM 0 HA TRP A 9 -8.219 1.353 -1.493 1.00 10.42 H new ATOM 0 HB2 TRP A 9 -9.407 3.641 -0.642 1.00 11.31 H new ATOM 0 HB3 TRP A 9 -9.492 2.699 0.834 1.00 11.31 H new ATOM 0 HD1 TRP A 9 -7.436 5.255 -0.372 1.00 32.04 H new ATOM 0 HE1 TRP A 9 -4.971 5.132 0.387 1.00 65.22 H new ATOM 0 HE3 TRP A 9 -7.305 0.332 1.046 1.00 52.11 H new ATOM 0 HZ2 TRP A 9 -3.246 3.194 1.426 1.00 42.24 H new ATOM 0 HZ3 TRP A 9 -5.188 -0.583 1.906 1.00 10.14 H new ATOM 0 HH2 TRP A 9 -3.186 0.833 2.091 1.00 3.43 H new ATOM 147 N MET A 10 -10.555 0.410 0.674 1.00 0.34 N ATOM 148 CA MET A 10 -10.978 -0.663 1.572 1.00 3.14 C ATOM 149 C MET A 10 -11.022 -1.999 0.839 1.00 43.01 C ATOM 150 O MET A 10 -10.722 -3.045 1.407 1.00 24.12 O ATOM 151 CB MET A 10 -12.359 -0.353 2.150 1.00 44.41 C ATOM 152 CG MET A 10 -12.859 -1.388 3.146 1.00 3.20 C ATOM 153 SD MET A 10 -14.519 -1.025 3.751 1.00 52.42 S ATOM 154 CE MET A 10 -14.261 0.587 4.485 1.00 41.13 C ATOM 0 H MET A 10 -11.206 1.194 0.624 1.00 0.34 H new ATOM 0 HA MET A 10 -10.252 -0.731 2.382 1.00 3.14 H new ATOM 0 HB2 MET A 10 -12.327 0.621 2.639 1.00 44.41 H new ATOM 0 HB3 MET A 10 -13.075 -0.275 1.332 1.00 44.41 H new ATOM 0 HG2 MET A 10 -12.855 -2.371 2.675 1.00 3.20 H new ATOM 0 HG3 MET A 10 -12.171 -1.436 3.990 1.00 3.20 H new ATOM 0 HE1 MET A 10 -15.061 0.795 5.196 1.00 41.13 H new ATOM 0 HE2 MET A 10 -13.302 0.602 5.003 1.00 41.13 H new ATOM 0 HE3 MET A 10 -14.263 1.347 3.704 1.00 41.13 H new ATOM 164 N LYS A 11 -11.376 -1.940 -0.435 1.00 45.43 N ATOM 165 CA LYS A 11 -11.513 -3.131 -1.248 1.00 72.11 C ATOM 166 C LYS A 11 -10.144 -3.778 -1.486 1.00 24.34 C ATOM 167 O LYS A 11 -9.954 -4.958 -1.199 1.00 32.25 O ATOM 168 CB LYS A 11 -12.201 -2.770 -2.576 1.00 41.30 C ATOM 169 CG LYS A 11 -12.777 -3.952 -3.352 1.00 13.10 C ATOM 170 CD LYS A 11 -11.703 -4.802 -4.012 1.00 3.43 C ATOM 171 CE LYS A 11 -10.852 -3.985 -4.967 1.00 3.50 C ATOM 172 NZ LYS A 11 -9.781 -4.803 -5.592 1.00 41.31 N ATOM 0 H LYS A 11 -11.575 -1.070 -0.929 1.00 45.43 H new ATOM 0 HA LYS A 11 -12.133 -3.859 -0.724 1.00 72.11 H new ATOM 0 HB2 LYS A 11 -13.006 -2.064 -2.370 1.00 41.30 H new ATOM 0 HB3 LYS A 11 -11.481 -2.255 -3.212 1.00 41.30 H new ATOM 0 HG2 LYS A 11 -13.362 -4.575 -2.675 1.00 13.10 H new ATOM 0 HG3 LYS A 11 -13.461 -3.581 -4.116 1.00 13.10 H new ATOM 0 HD2 LYS A 11 -11.067 -5.245 -3.246 1.00 3.43 H new ATOM 0 HD3 LYS A 11 -12.171 -5.624 -4.553 1.00 3.43 H new ATOM 0 HE2 LYS A 11 -11.486 -3.560 -5.746 1.00 3.50 H new ATOM 0 HE3 LYS A 11 -10.404 -3.149 -4.430 1.00 3.50 H new ATOM 0 HZ1 LYS A 11 -9.112 -4.179 -6.087 1.00 41.31 H new ATOM 0 HZ2 LYS A 11 -9.276 -5.336 -4.855 1.00 41.31 H new ATOM 0 HZ3 LYS A 11 -10.203 -5.467 -6.272 1.00 41.31 H new ATOM 186 N ASN A 12 -9.188 -2.998 -1.997 1.00 75.24 N ATOM 187 CA ASN A 12 -7.870 -3.531 -2.342 1.00 74.11 C ATOM 188 C ASN A 12 -7.016 -3.733 -1.094 1.00 63.12 C ATOM 189 O ASN A 12 -6.039 -4.483 -1.114 1.00 52.44 O ATOM 190 CB ASN A 12 -7.146 -2.620 -3.341 1.00 33.30 C ATOM 191 CG ASN A 12 -6.569 -1.360 -2.722 1.00 23.23 C ATOM 192 OD1 ASN A 12 -5.447 -1.355 -2.226 1.00 72.32 O ATOM 193 ND2 ASN A 12 -7.320 -0.275 -2.779 1.00 51.32 N ATOM 0 H ASN A 12 -9.302 -2.001 -2.180 1.00 75.24 H new ATOM 0 HA ASN A 12 -8.024 -4.501 -2.815 1.00 74.11 H new ATOM 0 HB2 ASN A 12 -6.340 -3.183 -3.812 1.00 33.30 H new ATOM 0 HB3 ASN A 12 -7.842 -2.338 -4.131 1.00 33.30 H new ATOM 0 HD21 ASN A 12 -6.972 0.607 -2.403 1.00 51.32 H new ATOM 0 HD22 ASN A 12 -8.248 -0.319 -3.199 1.00 51.32 H new ATOM 200 N TYR A 13 -7.389 -3.047 -0.020 1.00 34.32 N ATOM 201 CA TYR A 13 -6.762 -3.233 1.286 1.00 41.53 C ATOM 202 C TYR A 13 -6.744 -4.710 1.653 1.00 35.35 C ATOM 203 O TYR A 13 -5.730 -5.227 2.113 1.00 72.52 O ATOM 204 CB TYR A 13 -7.523 -2.428 2.349 1.00 51.43 C ATOM 205 CG TYR A 13 -7.092 -2.696 3.776 1.00 63.20 C ATOM 206 CD1 TYR A 13 -5.905 -2.179 4.278 1.00 25.45 C ATOM 207 CD2 TYR A 13 -7.890 -3.454 4.627 1.00 23.31 C ATOM 208 CE1 TYR A 13 -5.525 -2.407 5.586 1.00 24.14 C ATOM 209 CE2 TYR A 13 -7.513 -3.691 5.935 1.00 32.41 C ATOM 210 CZ TYR A 13 -6.331 -3.164 6.411 1.00 41.32 C ATOM 211 OH TYR A 13 -5.954 -3.388 7.718 1.00 74.22 O ATOM 0 H TYR A 13 -8.132 -2.348 -0.028 1.00 34.32 H new ATOM 0 HA TYR A 13 -5.734 -2.874 1.242 1.00 41.53 H new ATOM 0 HB2 TYR A 13 -7.397 -1.366 2.139 1.00 51.43 H new ATOM 0 HB3 TYR A 13 -8.587 -2.647 2.258 1.00 51.43 H new ATOM 0 HD1 TYR A 13 -5.269 -1.589 3.635 1.00 25.45 H new ATOM 0 HD2 TYR A 13 -8.819 -3.864 4.259 1.00 23.31 H new ATOM 0 HE1 TYR A 13 -4.600 -1.994 5.962 1.00 24.14 H new ATOM 0 HE2 TYR A 13 -8.141 -4.286 6.581 1.00 32.41 H new ATOM 0 HH TYR A 13 -6.631 -3.938 8.164 1.00 74.22 H new ATOM 221 N GLU A 14 -7.865 -5.381 1.413 1.00 74.32 N ATOM 222 CA GLU A 14 -7.997 -6.806 1.697 1.00 23.44 C ATOM 223 C GLU A 14 -7.025 -7.632 0.856 1.00 25.42 C ATOM 224 O GLU A 14 -6.470 -8.628 1.329 1.00 52.33 O ATOM 225 CB GLU A 14 -9.433 -7.255 1.434 1.00 55.21 C ATOM 226 CG GLU A 14 -10.437 -6.721 2.445 1.00 54.34 C ATOM 227 CD GLU A 14 -10.350 -7.432 3.779 1.00 41.42 C ATOM 228 OE1 GLU A 14 -10.806 -8.595 3.861 1.00 23.43 O ATOM 229 OE2 GLU A 14 -9.839 -6.845 4.751 1.00 12.15 O ATOM 0 H GLU A 14 -8.704 -4.956 1.018 1.00 74.32 H new ATOM 0 HA GLU A 14 -7.753 -6.969 2.747 1.00 23.44 H new ATOM 0 HB2 GLU A 14 -9.728 -6.931 0.436 1.00 55.21 H new ATOM 0 HB3 GLU A 14 -9.470 -8.344 1.439 1.00 55.21 H new ATOM 0 HG2 GLU A 14 -10.266 -5.655 2.593 1.00 54.34 H new ATOM 0 HG3 GLU A 14 -11.445 -6.830 2.044 1.00 54.34 H new ATOM 236 N GLU A 15 -6.805 -7.205 -0.385 1.00 22.34 N ATOM 237 CA GLU A 15 -5.880 -7.898 -1.275 1.00 32.51 C ATOM 238 C GLU A 15 -4.452 -7.835 -0.745 1.00 13.23 C ATOM 239 O GLU A 15 -3.745 -8.841 -0.735 1.00 25.24 O ATOM 240 CB GLU A 15 -5.927 -7.319 -2.693 1.00 4.22 C ATOM 241 CG GLU A 15 -7.007 -7.922 -3.577 1.00 23.11 C ATOM 242 CD GLU A 15 -8.407 -7.522 -3.175 1.00 32.14 C ATOM 243 OE1 GLU A 15 -8.976 -8.170 -2.274 1.00 25.44 O ATOM 244 OE2 GLU A 15 -8.948 -6.575 -3.788 1.00 73.03 O ATOM 0 H GLU A 15 -7.253 -6.386 -0.795 1.00 22.34 H new ATOM 0 HA GLU A 15 -6.197 -8.940 -1.313 1.00 32.51 H new ATOM 0 HB2 GLU A 15 -6.085 -6.242 -2.629 1.00 4.22 H new ATOM 0 HB3 GLU A 15 -4.958 -7.471 -3.168 1.00 4.22 H new ATOM 0 HG2 GLU A 15 -6.833 -7.617 -4.609 1.00 23.11 H new ATOM 0 HG3 GLU A 15 -6.925 -9.009 -3.547 1.00 23.11 H new ATOM 251 N LEU A 16 -4.034 -6.663 -0.281 1.00 72.14 N ATOM 252 CA LEU A 16 -2.664 -6.486 0.184 1.00 32.15 C ATOM 253 C LEU A 16 -2.550 -7.061 1.581 1.00 12.32 C ATOM 254 O LEU A 16 -1.519 -7.601 1.964 1.00 71.33 O ATOM 255 CB LEU A 16 -2.267 -5.003 0.159 1.00 33.24 C ATOM 256 CG LEU A 16 -0.764 -4.729 -0.008 1.00 12.30 C ATOM 257 CD1 LEU A 16 -0.534 -3.295 -0.445 1.00 30.43 C ATOM 258 CD2 LEU A 16 0.000 -5.003 1.279 1.00 23.14 C ATOM 0 H LEU A 16 -4.618 -5.829 -0.217 1.00 72.14 H new ATOM 0 HA LEU A 16 -1.978 -7.012 -0.480 1.00 32.15 H new ATOM 0 HB2 LEU A 16 -2.801 -4.514 -0.656 1.00 33.24 H new ATOM 0 HB3 LEU A 16 -2.604 -4.538 1.085 1.00 33.24 H new ATOM 0 HG LEU A 16 -0.390 -5.406 -0.776 1.00 12.30 H new ATOM 0 HD11 LEU A 16 0.535 -3.116 -0.559 1.00 30.43 H new ATOM 0 HD12 LEU A 16 -1.035 -3.120 -1.397 1.00 30.43 H new ATOM 0 HD13 LEU A 16 -0.937 -2.616 0.307 1.00 30.43 H new ATOM 0 HD21 LEU A 16 1.059 -4.799 1.124 1.00 23.14 H new ATOM 0 HD22 LEU A 16 -0.381 -4.360 2.072 1.00 23.14 H new ATOM 0 HD23 LEU A 16 -0.130 -6.047 1.564 1.00 23.14 H new ATOM 270 N LYS A 17 -3.644 -6.955 2.313 1.00 72.30 N ATOM 271 CA LYS A 17 -3.784 -7.543 3.633 1.00 65.14 C ATOM 272 C LYS A 17 -3.405 -9.020 3.603 1.00 3.14 C ATOM 273 O LYS A 17 -2.579 -9.486 4.390 1.00 34.44 O ATOM 274 CB LYS A 17 -5.238 -7.385 4.057 1.00 52.14 C ATOM 275 CG LYS A 17 -5.560 -7.837 5.459 1.00 70.01 C ATOM 276 CD LYS A 17 -7.060 -7.792 5.677 1.00 33.13 C ATOM 277 CE LYS A 17 -7.456 -8.098 7.105 1.00 32.51 C ATOM 278 NZ LYS A 17 -8.934 -8.086 7.262 1.00 73.30 N ATOM 0 H LYS A 17 -4.474 -6.450 2.002 1.00 72.30 H new ATOM 0 HA LYS A 17 -3.121 -7.044 4.340 1.00 65.14 H new ATOM 0 HB2 LYS A 17 -5.514 -6.335 3.960 1.00 52.14 H new ATOM 0 HB3 LYS A 17 -5.864 -7.944 3.361 1.00 52.14 H new ATOM 0 HG2 LYS A 17 -5.189 -8.849 5.619 1.00 70.01 H new ATOM 0 HG3 LYS A 17 -5.058 -7.195 6.183 1.00 70.01 H new ATOM 0 HD2 LYS A 17 -7.432 -6.804 5.406 1.00 33.13 H new ATOM 0 HD3 LYS A 17 -7.541 -8.508 5.010 1.00 33.13 H new ATOM 0 HE2 LYS A 17 -7.064 -9.073 7.394 1.00 32.51 H new ATOM 0 HE3 LYS A 17 -7.009 -7.364 7.775 1.00 32.51 H new ATOM 0 HZ1 LYS A 17 -9.188 -7.545 8.113 1.00 73.30 H new ATOM 0 HZ2 LYS A 17 -9.368 -7.643 6.427 1.00 73.30 H new ATOM 0 HZ3 LYS A 17 -9.281 -9.062 7.356 1.00 73.30 H new ATOM 292 N SER A 18 -4.011 -9.745 2.676 1.00 61.32 N ATOM 293 CA SER A 18 -3.746 -11.163 2.528 1.00 74.54 C ATOM 294 C SER A 18 -2.404 -11.392 1.830 1.00 65.32 C ATOM 295 O SER A 18 -1.691 -12.341 2.152 1.00 44.25 O ATOM 296 CB SER A 18 -4.885 -11.833 1.751 1.00 14.31 C ATOM 297 OG SER A 18 -4.727 -13.244 1.701 1.00 52.13 O ATOM 0 H SER A 18 -4.691 -9.371 2.014 1.00 61.32 H new ATOM 0 HA SER A 18 -3.690 -11.613 3.519 1.00 74.54 H new ATOM 0 HB2 SER A 18 -5.838 -11.590 2.220 1.00 14.31 H new ATOM 0 HB3 SER A 18 -4.918 -11.434 0.737 1.00 14.31 H new ATOM 0 HG SER A 18 -5.471 -13.639 1.200 1.00 52.13 H new ATOM 303 N PHE A 19 -2.047 -10.515 0.893 1.00 71.42 N ATOM 304 CA PHE A 19 -0.803 -10.676 0.148 1.00 13.11 C ATOM 305 C PHE A 19 0.407 -10.516 1.068 1.00 43.02 C ATOM 306 O PHE A 19 1.344 -11.318 1.027 1.00 52.22 O ATOM 307 CB PHE A 19 -0.724 -9.661 -0.996 1.00 3.03 C ATOM 308 CG PHE A 19 0.155 -10.107 -2.131 1.00 72.24 C ATOM 309 CD1 PHE A 19 1.529 -10.194 -1.975 1.00 52.52 C ATOM 310 CD2 PHE A 19 -0.398 -10.441 -3.356 1.00 73.32 C ATOM 311 CE1 PHE A 19 2.333 -10.609 -3.018 1.00 41.53 C ATOM 312 CE2 PHE A 19 0.402 -10.856 -4.403 1.00 71.14 C ATOM 313 CZ PHE A 19 1.769 -10.940 -4.234 1.00 62.12 C ATOM 0 H PHE A 19 -2.596 -9.695 0.635 1.00 71.42 H new ATOM 0 HA PHE A 19 -0.792 -11.682 -0.271 1.00 13.11 H new ATOM 0 HB2 PHE A 19 -1.728 -9.474 -1.376 1.00 3.03 H new ATOM 0 HB3 PHE A 19 -0.349 -8.714 -0.607 1.00 3.03 H new ATOM 0 HD1 PHE A 19 1.976 -9.934 -1.027 1.00 52.52 H new ATOM 0 HD2 PHE A 19 -1.467 -10.376 -3.494 1.00 73.32 H new ATOM 0 HE1 PHE A 19 3.402 -10.675 -2.883 1.00 41.53 H new ATOM 0 HE2 PHE A 19 -0.042 -11.114 -5.353 1.00 71.14 H new ATOM 0 HZ PHE A 19 2.396 -11.264 -5.051 1.00 62.12 H new ATOM 323 N VAL A 20 0.375 -9.491 1.912 1.00 5.13 N ATOM 324 CA VAL A 20 1.502 -9.183 2.782 1.00 73.33 C ATOM 325 C VAL A 20 1.735 -10.289 3.815 1.00 71.41 C ATOM 326 O VAL A 20 2.869 -10.578 4.174 1.00 44.24 O ATOM 327 CB VAL A 20 1.331 -7.819 3.496 1.00 11.51 C ATOM 328 CG1 VAL A 20 0.228 -7.868 4.542 1.00 51.24 C ATOM 329 CG2 VAL A 20 2.645 -7.371 4.117 1.00 54.11 C ATOM 0 H VAL A 20 -0.420 -8.859 2.012 1.00 5.13 H new ATOM 0 HA VAL A 20 2.379 -9.119 2.137 1.00 73.33 H new ATOM 0 HB VAL A 20 1.036 -7.087 2.744 1.00 11.51 H new ATOM 0 HG11 VAL A 20 0.138 -6.893 5.021 1.00 51.24 H new ATOM 0 HG12 VAL A 20 -0.717 -8.126 4.063 1.00 51.24 H new ATOM 0 HG13 VAL A 20 0.471 -8.620 5.292 1.00 51.24 H new ATOM 0 HG21 VAL A 20 2.504 -6.411 4.614 1.00 54.11 H new ATOM 0 HG22 VAL A 20 2.974 -8.112 4.846 1.00 54.11 H new ATOM 0 HG23 VAL A 20 3.400 -7.269 3.337 1.00 54.11 H new ATOM 339 N ARG A 21 0.666 -10.918 4.283 1.00 51.04 N ATOM 340 CA ARG A 21 0.802 -12.007 5.242 1.00 54.14 C ATOM 341 C ARG A 21 1.192 -13.299 4.526 1.00 13.21 C ATOM 342 O ARG A 21 1.658 -14.255 5.141 1.00 41.22 O ATOM 343 CB ARG A 21 -0.497 -12.183 6.047 1.00 54.22 C ATOM 344 CG ARG A 21 -1.718 -12.574 5.224 1.00 33.43 C ATOM 345 CD ARG A 21 -1.781 -14.075 4.979 1.00 14.31 C ATOM 346 NE ARG A 21 -2.859 -14.439 4.065 1.00 73.12 N ATOM 347 CZ ARG A 21 -3.242 -15.691 3.828 1.00 14.11 C ATOM 348 NH1 ARG A 21 -2.598 -16.708 4.394 1.00 42.11 N ATOM 349 NH2 ARG A 21 -4.251 -15.924 3.003 1.00 40.44 N ATOM 0 H ARG A 21 -0.294 -10.697 4.019 1.00 51.04 H new ATOM 0 HA ARG A 21 1.597 -11.759 5.945 1.00 54.14 H new ATOM 0 HB2 ARG A 21 -0.333 -12.944 6.810 1.00 54.22 H new ATOM 0 HB3 ARG A 21 -0.713 -11.250 6.568 1.00 54.22 H new ATOM 0 HG2 ARG A 21 -2.622 -12.252 5.741 1.00 33.43 H new ATOM 0 HG3 ARG A 21 -1.694 -12.051 4.268 1.00 33.43 H new ATOM 0 HD2 ARG A 21 -0.830 -14.415 4.570 1.00 14.31 H new ATOM 0 HD3 ARG A 21 -1.922 -14.591 5.929 1.00 14.31 H new ATOM 0 HE ARG A 21 -3.349 -13.688 3.578 1.00 73.12 H new ATOM 0 HH11 ARG A 21 -1.807 -16.530 5.013 1.00 42.11 H new ATOM 0 HH12 ARG A 21 -2.895 -17.666 4.209 1.00 42.11 H new ATOM 0 HH21 ARG A 21 -4.731 -15.145 2.552 1.00 40.44 H new ATOM 0 HH22 ARG A 21 -4.548 -16.882 2.818 1.00 40.44 H new ATOM 363 N LYS A 22 1.007 -13.307 3.213 1.00 45.10 N ATOM 364 CA LYS A 22 1.211 -14.509 2.408 1.00 22.04 C ATOM 365 C LYS A 22 2.654 -14.609 1.925 1.00 33.33 C ATOM 366 O LYS A 22 3.319 -15.620 2.146 1.00 3.22 O ATOM 367 CB LYS A 22 0.254 -14.510 1.212 1.00 50.54 C ATOM 368 CG LYS A 22 0.295 -15.782 0.378 1.00 64.21 C ATOM 369 CD LYS A 22 -0.204 -16.987 1.154 1.00 71.33 C ATOM 370 CE LYS A 22 -0.271 -18.222 0.269 1.00 34.12 C ATOM 371 NZ LYS A 22 -1.286 -18.078 -0.811 1.00 75.22 N ATOM 0 H LYS A 22 0.714 -12.490 2.677 1.00 45.10 H new ATOM 0 HA LYS A 22 1.003 -15.376 3.035 1.00 22.04 H new ATOM 0 HB2 LYS A 22 -0.763 -14.360 1.575 1.00 50.54 H new ATOM 0 HB3 LYS A 22 0.492 -13.661 0.571 1.00 50.54 H new ATOM 0 HG2 LYS A 22 -0.314 -15.649 -0.516 1.00 64.21 H new ATOM 0 HG3 LYS A 22 1.316 -15.964 0.044 1.00 64.21 H new ATOM 0 HD2 LYS A 22 0.457 -17.178 1.999 1.00 71.33 H new ATOM 0 HD3 LYS A 22 -1.192 -16.776 1.563 1.00 71.33 H new ATOM 0 HE2 LYS A 22 0.708 -18.404 -0.175 1.00 34.12 H new ATOM 0 HE3 LYS A 22 -0.511 -19.093 0.879 1.00 34.12 H new ATOM 0 HZ1 LYS A 22 -1.497 -19.012 -1.216 1.00 75.22 H new ATOM 0 HZ2 LYS A 22 -2.156 -17.667 -0.417 1.00 75.22 H new ATOM 0 HZ3 LYS A 22 -0.915 -17.454 -1.555 1.00 75.22 H new ATOM 385 N TYR A 23 3.142 -13.559 1.276 1.00 30.34 N ATOM 386 CA TYR A 23 4.504 -13.558 0.748 1.00 15.35 C ATOM 387 C TYR A 23 5.366 -12.506 1.437 1.00 64.24 C ATOM 388 O TYR A 23 6.586 -12.503 1.279 1.00 14.34 O ATOM 389 CB TYR A 23 4.499 -13.298 -0.760 1.00 75.22 C ATOM 390 CG TYR A 23 3.888 -14.416 -1.569 1.00 40.25 C ATOM 391 CD1 TYR A 23 4.637 -15.535 -1.908 1.00 70.41 C ATOM 392 CD2 TYR A 23 2.566 -14.357 -1.987 1.00 62.01 C ATOM 393 CE1 TYR A 23 4.085 -16.564 -2.645 1.00 24.55 C ATOM 394 CE2 TYR A 23 2.006 -15.384 -2.723 1.00 21.21 C ATOM 395 CZ TYR A 23 2.771 -16.485 -3.047 1.00 12.12 C ATOM 396 OH TYR A 23 2.217 -17.512 -3.776 1.00 34.13 O ATOM 0 H TYR A 23 2.619 -12.700 1.102 1.00 30.34 H new ATOM 0 HA TYR A 23 4.928 -14.542 0.945 1.00 15.35 H new ATOM 0 HB2 TYR A 23 3.951 -12.377 -0.959 1.00 75.22 H new ATOM 0 HB3 TYR A 23 5.524 -13.138 -1.095 1.00 75.22 H new ATOM 0 HD1 TYR A 23 5.667 -15.602 -1.590 1.00 70.41 H new ATOM 0 HD2 TYR A 23 1.966 -13.496 -1.733 1.00 62.01 H new ATOM 0 HE1 TYR A 23 4.681 -17.426 -2.905 1.00 24.55 H new ATOM 0 HE2 TYR A 23 0.976 -15.325 -3.042 1.00 21.21 H new ATOM 0 HH TYR A 23 1.282 -17.301 -3.979 1.00 34.13 H new ATOM 406 N ARG A 24 4.721 -11.642 2.217 1.00 65.01 N ATOM 407 CA ARG A 24 5.364 -10.461 2.792 1.00 2.31 C ATOM 408 C ARG A 24 5.795 -9.512 1.689 1.00 75.34 C ATOM 409 O ARG A 24 6.879 -9.639 1.123 1.00 70.21 O ATOM 410 CB ARG A 24 6.535 -10.811 3.723 1.00 30.53 C ATOM 411 CG ARG A 24 6.128 -10.869 5.189 1.00 72.14 C ATOM 412 CD ARG A 24 5.244 -12.067 5.485 1.00 13.43 C ATOM 413 NE ARG A 24 6.022 -13.293 5.676 1.00 63.12 N ATOM 414 CZ ARG A 24 5.739 -14.450 5.086 1.00 14.23 C ATOM 415 NH1 ARG A 24 4.696 -14.544 4.282 1.00 0.25 N ATOM 416 NH2 ARG A 24 6.488 -15.518 5.309 1.00 1.13 N ATOM 0 H ARG A 24 3.737 -11.740 2.469 1.00 65.01 H new ATOM 0 HA ARG A 24 4.625 -9.961 3.418 1.00 2.31 H new ATOM 0 HB2 ARG A 24 6.952 -11.774 3.428 1.00 30.53 H new ATOM 0 HB3 ARG A 24 7.325 -10.070 3.599 1.00 30.53 H new ATOM 0 HG2 ARG A 24 7.021 -10.914 5.812 1.00 72.14 H new ATOM 0 HG3 ARG A 24 5.600 -9.954 5.455 1.00 72.14 H new ATOM 0 HD2 ARG A 24 4.654 -11.869 6.380 1.00 13.43 H new ATOM 0 HD3 ARG A 24 4.540 -12.209 4.665 1.00 13.43 H new ATOM 0 HE ARG A 24 6.829 -13.257 6.299 1.00 63.12 H new ATOM 0 HH11 ARG A 24 4.107 -13.729 4.113 1.00 0.25 H new ATOM 0 HH12 ARG A 24 4.479 -15.432 3.829 1.00 0.25 H new ATOM 0 HH21 ARG A 24 7.289 -15.457 5.937 1.00 1.13 H new ATOM 0 HH22 ARG A 24 6.264 -16.402 4.852 1.00 1.13 H new ATOM 430 N ARG A 25 4.906 -8.564 1.395 1.00 43.42 N ATOM 431 CA ARG A 25 5.062 -7.649 0.263 1.00 70.24 C ATOM 432 C ARG A 25 4.982 -8.410 -1.055 1.00 74.30 C ATOM 433 O ARG A 25 4.691 -9.606 -1.086 1.00 51.20 O ATOM 434 CB ARG A 25 6.392 -6.888 0.319 1.00 73.23 C ATOM 435 CG ARG A 25 6.577 -6.031 1.555 1.00 55.12 C ATOM 436 CD ARG A 25 7.836 -5.192 1.444 1.00 71.24 C ATOM 437 NE ARG A 25 9.043 -6.013 1.367 1.00 63.44 N ATOM 438 CZ ARG A 25 10.118 -5.691 0.650 1.00 73.11 C ATOM 439 NH1 ARG A 25 10.152 -4.563 -0.042 1.00 74.15 N ATOM 440 NH2 ARG A 25 11.175 -6.488 0.630 1.00 11.13 N ATOM 0 H ARG A 25 4.055 -8.408 1.936 1.00 43.42 H new ATOM 0 HA ARG A 25 4.248 -6.927 0.326 1.00 70.24 H new ATOM 0 HB2 ARG A 25 7.209 -7.607 0.266 1.00 73.23 H new ATOM 0 HB3 ARG A 25 6.469 -6.252 -0.563 1.00 73.23 H new ATOM 0 HG2 ARG A 25 5.712 -5.381 1.686 1.00 55.12 H new ATOM 0 HG3 ARG A 25 6.635 -6.667 2.439 1.00 55.12 H new ATOM 0 HD2 ARG A 25 7.772 -4.560 0.559 1.00 71.24 H new ATOM 0 HD3 ARG A 25 7.905 -4.528 2.306 1.00 71.24 H new ATOM 0 HE ARG A 25 9.063 -6.886 1.895 1.00 63.44 H new ATOM 0 HH11 ARG A 25 9.351 -3.932 -0.029 1.00 74.15 H new ATOM 0 HH12 ARG A 25 10.980 -4.325 -0.588 1.00 74.15 H new ATOM 0 HH21 ARG A 25 11.170 -7.356 1.166 1.00 11.13 H new ATOM 0 HH22 ARG A 25 11.995 -6.234 0.078 1.00 11.13 H new ATOM 454 N PHE A 26 5.219 -7.700 -2.144 1.00 33.03 N ATOM 455 CA PHE A 26 5.352 -8.327 -3.448 1.00 74.24 C ATOM 456 C PHE A 26 6.653 -7.882 -4.105 1.00 32.51 C ATOM 457 O PHE A 26 6.674 -6.961 -4.920 1.00 5.34 O ATOM 458 CB PHE A 26 4.134 -8.050 -4.351 1.00 13.00 C ATOM 459 CG PHE A 26 3.542 -6.668 -4.233 1.00 11.04 C ATOM 460 CD1 PHE A 26 2.613 -6.380 -3.242 1.00 33.22 C ATOM 461 CD2 PHE A 26 3.891 -5.667 -5.125 1.00 23.40 C ATOM 462 CE1 PHE A 26 2.051 -5.122 -3.142 1.00 64.21 C ATOM 463 CE2 PHE A 26 3.333 -4.406 -5.026 1.00 4.32 C ATOM 464 CZ PHE A 26 2.410 -4.136 -4.035 1.00 50.34 C ATOM 0 H PHE A 26 5.324 -6.685 -2.151 1.00 33.03 H new ATOM 0 HA PHE A 26 5.386 -9.407 -3.305 1.00 74.24 H new ATOM 0 HB2 PHE A 26 4.427 -8.214 -5.388 1.00 13.00 H new ATOM 0 HB3 PHE A 26 3.358 -8.780 -4.120 1.00 13.00 H new ATOM 0 HD1 PHE A 26 2.326 -7.149 -2.540 1.00 33.22 H new ATOM 0 HD2 PHE A 26 4.607 -5.874 -5.907 1.00 23.40 H new ATOM 0 HE1 PHE A 26 1.331 -4.912 -2.365 1.00 64.21 H new ATOM 0 HE2 PHE A 26 3.619 -3.632 -5.723 1.00 4.32 H new ATOM 0 HZ PHE A 26 1.970 -3.153 -3.960 1.00 50.34 H new ATOM 557 N ASN A 33 -3.709 -5.487 -10.099 1.00 61.31 N ATOM 558 CA ASN A 33 -4.218 -4.251 -9.517 1.00 23.25 C ATOM 559 C ASN A 33 -3.243 -3.673 -8.490 1.00 41.04 C ATOM 560 O ASN A 33 -3.052 -2.459 -8.433 1.00 22.31 O ATOM 561 CB ASN A 33 -5.616 -4.460 -8.911 1.00 14.34 C ATOM 562 CG ASN A 33 -5.756 -5.752 -8.127 1.00 14.55 C ATOM 563 OD1 ASN A 33 -4.808 -6.239 -7.521 1.00 40.43 O ATOM 564 ND2 ASN A 33 -6.945 -6.327 -8.154 1.00 42.34 N ATOM 0 HA ASN A 33 -4.312 -3.520 -10.321 1.00 23.25 H new ATOM 0 HB2 ASN A 33 -5.847 -3.621 -8.255 1.00 14.34 H new ATOM 0 HB3 ASN A 33 -6.355 -4.450 -9.713 1.00 14.34 H new ATOM 0 HD21 ASN A 33 -7.098 -7.206 -7.660 1.00 42.34 H new ATOM 0 HD22 ASN A 33 -7.710 -5.892 -8.669 1.00 42.34 H new ATOM 571 N LEU A 34 -2.604 -4.531 -7.694 1.00 23.23 N ATOM 572 CA LEU A 34 -1.609 -4.064 -6.731 1.00 31.53 C ATOM 573 C LEU A 34 -0.309 -3.700 -7.431 1.00 32.33 C ATOM 574 O LEU A 34 0.445 -2.843 -6.961 1.00 40.40 O ATOM 575 CB LEU A 34 -1.326 -5.105 -5.648 1.00 10.11 C ATOM 576 CG LEU A 34 -2.252 -5.061 -4.425 1.00 53.32 C ATOM 577 CD1 LEU A 34 -3.577 -5.748 -4.700 1.00 12.41 C ATOM 578 CD2 LEU A 34 -1.576 -5.698 -3.226 1.00 4.41 C ATOM 0 H LEU A 34 -2.755 -5.540 -7.697 1.00 23.23 H new ATOM 0 HA LEU A 34 -2.027 -3.178 -6.253 1.00 31.53 H new ATOM 0 HB2 LEU A 34 -1.393 -6.096 -6.096 1.00 10.11 H new ATOM 0 HB3 LEU A 34 -0.298 -4.978 -5.308 1.00 10.11 H new ATOM 0 HG LEU A 34 -2.457 -4.013 -4.207 1.00 53.32 H new ATOM 0 HD11 LEU A 34 -4.205 -5.696 -3.811 1.00 12.41 H new ATOM 0 HD12 LEU A 34 -4.080 -5.250 -5.529 1.00 12.41 H new ATOM 0 HD13 LEU A 34 -3.399 -6.792 -4.958 1.00 12.41 H new ATOM 0 HD21 LEU A 34 -2.246 -5.659 -2.367 1.00 4.41 H new ATOM 0 HD22 LEU A 34 -1.337 -6.737 -3.453 1.00 4.41 H new ATOM 0 HD23 LEU A 34 -0.658 -5.157 -2.995 1.00 4.41 H new ATOM 590 N GLY A 35 -0.050 -4.354 -8.556 1.00 13.22 N ATOM 591 CA GLY A 35 1.144 -4.061 -9.324 1.00 51.44 C ATOM 592 C GLY A 35 1.159 -2.625 -9.801 1.00 13.25 C ATOM 593 O GLY A 35 2.168 -1.923 -9.675 1.00 74.24 O ATOM 0 H GLY A 35 -0.646 -5.082 -8.950 1.00 13.22 H new ATOM 0 HA2 GLY A 35 2.026 -4.252 -8.713 1.00 51.44 H new ATOM 0 HA3 GLY A 35 1.199 -4.731 -10.182 1.00 51.44 H new ATOM 597 N GLY A 36 0.028 -2.179 -10.325 1.00 33.22 N ATOM 598 CA GLY A 36 -0.101 -0.798 -10.746 1.00 54.43 C ATOM 599 C GLY A 36 -0.274 0.121 -9.557 1.00 21.10 C ATOM 600 O GLY A 36 0.132 1.285 -9.592 1.00 65.31 O ATOM 0 H GLY A 36 -0.806 -2.749 -10.467 1.00 33.22 H new ATOM 0 HA2 GLY A 36 0.783 -0.503 -11.312 1.00 54.43 H new ATOM 0 HA3 GLY A 36 -0.956 -0.697 -11.415 1.00 54.43 H new ATOM 604 N TRP A 37 -0.868 -0.422 -8.502 1.00 42.23 N ATOM 605 CA TRP A 37 -1.083 0.296 -7.254 1.00 10.55 C ATOM 606 C TRP A 37 0.244 0.784 -6.683 1.00 63.41 C ATOM 607 O TRP A 37 0.434 1.976 -6.444 1.00 63.43 O ATOM 608 CB TRP A 37 -1.757 -0.637 -6.254 1.00 2.34 C ATOM 609 CG TRP A 37 -2.517 0.073 -5.193 1.00 3.33 C ATOM 610 CD1 TRP A 37 -3.663 0.787 -5.356 1.00 3.41 C ATOM 611 CD2 TRP A 37 -2.198 0.129 -3.801 1.00 25.40 C ATOM 612 NE1 TRP A 37 -4.071 1.297 -4.154 1.00 11.32 N ATOM 613 CE2 TRP A 37 -3.192 0.902 -3.181 1.00 73.22 C ATOM 614 CE3 TRP A 37 -1.166 -0.399 -3.022 1.00 24.44 C ATOM 615 CZ2 TRP A 37 -3.187 1.158 -1.813 1.00 40.31 C ATOM 616 CZ3 TRP A 37 -1.162 -0.142 -1.665 1.00 24.51 C ATOM 617 CH2 TRP A 37 -2.166 0.630 -1.073 1.00 21.54 C ATOM 0 H TRP A 37 -1.216 -1.381 -8.489 1.00 42.23 H new ATOM 0 HA TRP A 37 -1.718 1.161 -7.445 1.00 10.55 H new ATOM 0 HB2 TRP A 37 -2.434 -1.302 -6.790 1.00 2.34 H new ATOM 0 HB3 TRP A 37 -0.998 -1.264 -5.787 1.00 2.34 H new ATOM 0 HD1 TRP A 37 -4.175 0.930 -6.296 1.00 3.41 H new ATOM 0 HE1 TRP A 37 -4.897 1.878 -4.006 1.00 11.32 H new ATOM 0 HE3 TRP A 37 -0.387 -0.996 -3.472 1.00 24.44 H new ATOM 0 HZ2 TRP A 37 -3.962 1.753 -1.352 1.00 40.31 H new ATOM 0 HZ3 TRP A 37 -0.370 -0.544 -1.051 1.00 24.51 H new ATOM 0 HH2 TRP A 37 -2.134 0.813 -0.009 1.00 21.54 H new ATOM 628 N CYS A 38 1.165 -0.149 -6.485 1.00 51.00 N ATOM 629 CA CYS A 38 2.469 0.176 -5.925 1.00 53.14 C ATOM 630 C CYS A 38 3.229 1.133 -6.841 1.00 44.24 C ATOM 631 O CYS A 38 3.769 2.143 -6.387 1.00 30.13 O ATOM 632 CB CYS A 38 3.283 -1.099 -5.706 1.00 73.04 C ATOM 633 SG CYS A 38 4.839 -0.837 -4.822 1.00 31.22 S ATOM 0 H CYS A 38 1.033 -1.137 -6.704 1.00 51.00 H new ATOM 0 HA CYS A 38 2.315 0.668 -4.965 1.00 53.14 H new ATOM 0 HB2 CYS A 38 2.677 -1.813 -5.149 1.00 73.04 H new ATOM 0 HB3 CYS A 38 3.499 -1.551 -6.674 1.00 73.04 H new ATOM 0 HG CYS A 38 5.456 -1.973 -4.683 1.00 31.22 H new ATOM 639 N HIS A 39 3.240 0.821 -8.135 1.00 75.50 N ATOM 640 CA HIS A 39 3.964 1.627 -9.118 1.00 54.34 C ATOM 641 C HIS A 39 3.501 3.081 -9.118 1.00 11.33 C ATOM 642 O HIS A 39 4.320 3.999 -9.107 1.00 12.42 O ATOM 643 CB HIS A 39 3.809 1.041 -10.525 1.00 41.12 C ATOM 644 CG HIS A 39 4.839 0.010 -10.874 1.00 4.14 C ATOM 645 ND1 HIS A 39 4.580 -1.343 -10.903 1.00 21.50 N ATOM 646 CD2 HIS A 39 6.136 0.147 -11.239 1.00 15.52 C ATOM 647 CE1 HIS A 39 5.671 -1.989 -11.269 1.00 72.30 C ATOM 648 NE2 HIS A 39 6.629 -1.111 -11.480 1.00 23.14 N ATOM 0 H HIS A 39 2.755 0.015 -8.529 1.00 75.50 H new ATOM 0 HA HIS A 39 5.015 1.604 -8.830 1.00 54.34 H new ATOM 0 HB2 HIS A 39 2.819 0.595 -10.614 1.00 41.12 H new ATOM 0 HB3 HIS A 39 3.860 1.851 -11.252 1.00 41.12 H new ATOM 0 HD1 HIS A 39 3.685 -1.777 -10.677 1.00 21.50 H new ATOM 0 HD2 HIS A 39 6.682 1.075 -11.325 1.00 15.52 H new ATOM 0 HE1 HIS A 39 5.763 -3.060 -11.377 1.00 72.30 H new ATOM 657 N THR A 40 2.194 3.292 -9.113 1.00 3.42 N ATOM 658 CA THR A 40 1.652 4.638 -9.213 1.00 42.30 C ATOM 659 C THR A 40 1.912 5.428 -7.925 1.00 14.13 C ATOM 660 O THR A 40 2.186 6.629 -7.961 1.00 53.54 O ATOM 661 CB THR A 40 0.135 4.605 -9.543 1.00 62.52 C ATOM 662 OG1 THR A 40 -0.254 5.811 -10.210 1.00 25.33 O ATOM 663 CG2 THR A 40 -0.726 4.433 -8.297 1.00 15.44 C ATOM 0 H THR A 40 1.493 2.554 -9.041 1.00 3.42 H new ATOM 0 HA THR A 40 2.163 5.145 -10.031 1.00 42.30 H new ATOM 0 HB THR A 40 -0.026 3.743 -10.191 1.00 62.52 H new ATOM 0 HG1 THR A 40 -1.212 5.777 -10.414 1.00 25.33 H new ATOM 0 HG21 THR A 40 -1.778 4.416 -8.581 1.00 15.44 H new ATOM 0 HG22 THR A 40 -0.468 3.496 -7.803 1.00 15.44 H new ATOM 0 HG23 THR A 40 -0.548 5.264 -7.614 1.00 15.44 H new ATOM 671 N GLN A 41 1.869 4.741 -6.790 1.00 20.12 N ATOM 672 CA GLN A 41 1.943 5.404 -5.498 1.00 70.22 C ATOM 673 C GLN A 41 3.372 5.637 -5.023 1.00 54.14 C ATOM 674 O GLN A 41 3.606 6.513 -4.189 1.00 40.33 O ATOM 675 CB GLN A 41 1.135 4.630 -4.463 1.00 43.24 C ATOM 676 CG GLN A 41 -0.302 5.114 -4.375 1.00 64.55 C ATOM 677 CD GLN A 41 -1.292 3.989 -4.201 1.00 2.32 C ATOM 678 OE1 GLN A 41 -1.591 3.576 -3.086 1.00 52.33 O ATOM 679 NE2 GLN A 41 -1.813 3.499 -5.311 1.00 62.34 N ATOM 0 H GLN A 41 1.783 3.726 -6.740 1.00 20.12 H new ATOM 0 HA GLN A 41 1.507 6.395 -5.623 1.00 70.22 H new ATOM 0 HB2 GLN A 41 1.144 3.570 -4.717 1.00 43.24 H new ATOM 0 HB3 GLN A 41 1.610 4.728 -3.487 1.00 43.24 H new ATOM 0 HG2 GLN A 41 -0.396 5.806 -3.538 1.00 64.55 H new ATOM 0 HG3 GLN A 41 -0.548 5.671 -5.279 1.00 64.55 H new ATOM 0 HE21 GLN A 41 -1.532 3.876 -6.216 1.00 62.34 H new ATOM 0 HE22 GLN A 41 -2.496 2.743 -5.263 1.00 62.34 H new ATOM 688 N ARG A 42 4.336 4.881 -5.543 1.00 10.10 N ATOM 689 CA ARG A 42 5.735 5.139 -5.202 1.00 53.32 C ATOM 690 C ARG A 42 6.176 6.460 -5.826 1.00 3.24 C ATOM 691 O ARG A 42 7.102 7.116 -5.350 1.00 75.12 O ATOM 692 CB ARG A 42 6.656 3.971 -5.618 1.00 72.15 C ATOM 693 CG ARG A 42 6.674 3.631 -7.108 1.00 2.33 C ATOM 694 CD ARG A 42 7.555 4.577 -7.914 1.00 54.12 C ATOM 695 NE ARG A 42 8.918 4.656 -7.390 1.00 12.42 N ATOM 696 CZ ARG A 42 9.940 5.200 -8.051 1.00 2.21 C ATOM 697 NH1 ARG A 42 9.778 5.647 -9.289 1.00 44.41 N ATOM 698 NH2 ARG A 42 11.130 5.285 -7.477 1.00 63.31 N ATOM 0 H ARG A 42 4.183 4.104 -6.186 1.00 10.10 H new ATOM 0 HA ARG A 42 5.819 5.219 -4.118 1.00 53.32 H new ATOM 0 HB2 ARG A 42 7.673 4.208 -5.307 1.00 72.15 H new ATOM 0 HB3 ARG A 42 6.353 3.081 -5.066 1.00 72.15 H new ATOM 0 HG2 ARG A 42 7.029 2.609 -7.239 1.00 2.33 H new ATOM 0 HG3 ARG A 42 5.657 3.667 -7.498 1.00 2.33 H new ATOM 0 HD2 ARG A 42 7.587 4.244 -8.951 1.00 54.12 H new ATOM 0 HD3 ARG A 42 7.110 5.572 -7.913 1.00 54.12 H new ATOM 0 HE ARG A 42 9.098 4.272 -6.462 1.00 12.42 H new ATOM 0 HH11 ARG A 42 8.867 5.576 -9.742 1.00 44.41 H new ATOM 0 HH12 ARG A 42 10.565 6.062 -9.788 1.00 44.41 H new ATOM 0 HH21 ARG A 42 11.265 4.934 -6.529 1.00 63.31 H new ATOM 0 HH22 ARG A 42 11.912 5.701 -7.983 1.00 63.31 H new ATOM 712 N LYS A 43 5.467 6.858 -6.873 1.00 30.05 N ATOM 713 CA LYS A 43 5.724 8.112 -7.543 1.00 21.52 C ATOM 714 C LYS A 43 5.231 9.278 -6.678 1.00 52.41 C ATOM 715 O LYS A 43 5.802 10.368 -6.701 1.00 34.42 O ATOM 716 CB LYS A 43 5.055 8.075 -8.926 1.00 34.53 C ATOM 717 CG LYS A 43 5.056 9.394 -9.676 1.00 24.42 C ATOM 718 CD LYS A 43 3.711 10.086 -9.561 1.00 70.35 C ATOM 719 CE LYS A 43 2.604 9.287 -10.233 1.00 44.23 C ATOM 720 NZ LYS A 43 2.651 9.385 -11.715 1.00 3.13 N ATOM 0 H LYS A 43 4.701 6.318 -7.276 1.00 30.05 H new ATOM 0 HA LYS A 43 6.794 8.263 -7.689 1.00 21.52 H new ATOM 0 HB2 LYS A 43 5.560 7.327 -9.537 1.00 34.53 H new ATOM 0 HB3 LYS A 43 4.023 7.744 -8.805 1.00 34.53 H new ATOM 0 HG2 LYS A 43 5.837 10.042 -9.279 1.00 24.42 H new ATOM 0 HG3 LYS A 43 5.290 9.219 -10.726 1.00 24.42 H new ATOM 0 HD2 LYS A 43 3.466 10.232 -8.509 1.00 70.35 H new ATOM 0 HD3 LYS A 43 3.772 11.075 -10.014 1.00 70.35 H new ATOM 0 HE2 LYS A 43 2.685 8.241 -9.938 1.00 44.23 H new ATOM 0 HE3 LYS A 43 1.637 9.643 -9.879 1.00 44.23 H new ATOM 0 HZ1 LYS A 43 1.877 8.824 -12.125 1.00 3.13 H new ATOM 0 HZ2 LYS A 43 2.546 10.380 -12.001 1.00 3.13 H new ATOM 0 HZ3 LYS A 43 3.562 9.020 -12.058 1.00 3.13 H new ATOM 734 N MET A 44 4.182 9.035 -5.888 1.00 21.33 N ATOM 735 CA MET A 44 3.695 10.033 -4.933 1.00 70.32 C ATOM 736 C MET A 44 4.715 10.249 -3.826 1.00 2.52 C ATOM 737 O MET A 44 4.852 11.353 -3.305 1.00 74.30 O ATOM 738 CB MET A 44 2.377 9.598 -4.287 1.00 55.14 C ATOM 739 CG MET A 44 1.376 9.029 -5.265 1.00 21.53 C ATOM 740 SD MET A 44 0.985 10.165 -6.598 1.00 55.14 S ATOM 741 CE MET A 44 0.179 9.024 -7.703 1.00 63.05 C ATOM 0 H MET A 44 3.656 8.161 -5.890 1.00 21.33 H new ATOM 0 HA MET A 44 3.536 10.956 -5.491 1.00 70.32 H new ATOM 0 HB2 MET A 44 2.588 8.851 -3.522 1.00 55.14 H new ATOM 0 HB3 MET A 44 1.931 10.455 -3.782 1.00 55.14 H new ATOM 0 HG2 MET A 44 1.771 8.104 -5.686 1.00 21.53 H new ATOM 0 HG3 MET A 44 0.460 8.772 -4.733 1.00 21.53 H new ATOM 0 HE1 MET A 44 -0.453 9.576 -8.398 1.00 63.05 H new ATOM 0 HE2 MET A 44 0.931 8.465 -8.261 1.00 63.05 H new ATOM 0 HE3 MET A 44 -0.434 8.331 -7.127 1.00 63.05 H new ATOM 751 N ARG A 45 5.423 9.189 -3.459 1.00 51.12 N ATOM 752 CA ARG A 45 6.407 9.291 -2.392 1.00 4.53 C ATOM 753 C ARG A 45 7.630 10.055 -2.871 1.00 3.35 C ATOM 754 O ARG A 45 8.202 10.851 -2.128 1.00 25.01 O ATOM 755 CB ARG A 45 6.824 7.918 -1.862 1.00 72.54 C ATOM 756 CG ARG A 45 7.629 8.026 -0.579 1.00 75.10 C ATOM 757 CD ARG A 45 6.886 8.883 0.434 1.00 55.10 C ATOM 758 NE ARG A 45 7.683 9.197 1.618 1.00 22.40 N ATOM 759 CZ ARG A 45 7.173 9.722 2.738 1.00 71.22 C ATOM 760 NH1 ARG A 45 5.862 9.917 2.856 1.00 21.01 N ATOM 761 NH2 ARG A 45 7.971 10.063 3.740 1.00 70.23 N ATOM 0 H ARG A 45 5.336 8.263 -3.877 1.00 51.12 H new ATOM 0 HA ARG A 45 5.938 9.834 -1.572 1.00 4.53 H new ATOM 0 HB2 ARG A 45 5.935 7.313 -1.683 1.00 72.54 H new ATOM 0 HB3 ARG A 45 7.414 7.401 -2.618 1.00 72.54 H new ATOM 0 HG2 ARG A 45 7.805 7.033 -0.167 1.00 75.10 H new ATOM 0 HG3 ARG A 45 8.606 8.462 -0.789 1.00 75.10 H new ATOM 0 HD2 ARG A 45 6.576 9.812 -0.044 1.00 55.10 H new ATOM 0 HD3 ARG A 45 5.978 8.365 0.742 1.00 55.10 H new ATOM 0 HE ARG A 45 8.684 9.005 1.589 1.00 22.40 H new ATOM 0 HH11 ARG A 45 5.238 9.666 2.089 1.00 21.01 H new ATOM 0 HH12 ARG A 45 5.481 10.318 3.713 1.00 21.01 H new ATOM 0 HH21 ARG A 45 8.978 9.926 3.659 1.00 70.23 H new ATOM 0 HH22 ARG A 45 7.578 10.463 4.592 1.00 70.23 H new ATOM 775 N LYS A 46 8.020 9.807 -4.114 1.00 44.12 N ATOM 776 CA LYS A 46 9.089 10.575 -4.753 1.00 53.22 C ATOM 777 C LYS A 46 8.733 12.062 -4.736 1.00 1.45 C ATOM 778 O LYS A 46 9.566 12.918 -4.430 1.00 12.44 O ATOM 779 CB LYS A 46 9.292 10.115 -6.198 1.00 62.45 C ATOM 780 CG LYS A 46 10.442 10.820 -6.900 1.00 64.01 C ATOM 781 CD LYS A 46 10.329 10.717 -8.413 1.00 72.21 C ATOM 782 CE LYS A 46 9.122 11.484 -8.936 1.00 13.43 C ATOM 783 NZ LYS A 46 9.059 11.487 -10.422 1.00 21.44 N ATOM 0 H LYS A 46 7.614 9.080 -4.703 1.00 44.12 H new ATOM 0 HA LYS A 46 10.014 10.411 -4.200 1.00 53.22 H new ATOM 0 HB2 LYS A 46 9.474 9.040 -6.207 1.00 62.45 H new ATOM 0 HB3 LYS A 46 8.373 10.287 -6.759 1.00 62.45 H new ATOM 0 HG2 LYS A 46 10.457 11.870 -6.607 1.00 64.01 H new ATOM 0 HG3 LYS A 46 11.387 10.385 -6.576 1.00 64.01 H new ATOM 0 HD2 LYS A 46 11.237 11.107 -8.874 1.00 72.21 H new ATOM 0 HD3 LYS A 46 10.249 9.669 -8.702 1.00 72.21 H new ATOM 0 HE2 LYS A 46 8.210 11.040 -8.536 1.00 13.43 H new ATOM 0 HE3 LYS A 46 9.162 12.511 -8.574 1.00 13.43 H new ATOM 0 HZ1 LYS A 46 8.222 12.020 -10.733 1.00 21.44 H new ATOM 0 HZ2 LYS A 46 9.916 11.934 -10.805 1.00 21.44 H new ATOM 0 HZ3 LYS A 46 8.995 10.509 -10.769 1.00 21.44 H new ATOM 797 N GLN A 47 7.481 12.348 -5.079 1.00 22.10 N ATOM 798 CA GLN A 47 6.939 13.702 -5.015 1.00 22.11 C ATOM 799 C GLN A 47 6.889 14.204 -3.573 1.00 22.15 C ATOM 800 O GLN A 47 7.018 15.398 -3.311 1.00 4.14 O ATOM 801 CB GLN A 47 5.532 13.730 -5.616 1.00 71.40 C ATOM 802 CG GLN A 47 5.498 13.513 -7.116 1.00 62.05 C ATOM 803 CD GLN A 47 4.093 13.592 -7.670 1.00 32.43 C ATOM 804 OE1 GLN A 47 3.629 14.657 -8.081 1.00 33.55 O ATOM 805 NE2 GLN A 47 3.393 12.471 -7.670 1.00 30.45 N ATOM 0 H GLN A 47 6.814 11.650 -5.409 1.00 22.10 H new ATOM 0 HA GLN A 47 7.595 14.358 -5.588 1.00 22.11 H new ATOM 0 HB2 GLN A 47 4.927 12.962 -5.134 1.00 71.40 H new ATOM 0 HB3 GLN A 47 5.069 14.690 -5.387 1.00 71.40 H new ATOM 0 HG2 GLN A 47 6.122 14.261 -7.604 1.00 62.05 H new ATOM 0 HG3 GLN A 47 5.926 12.538 -7.351 1.00 62.05 H new ATOM 0 HE21 GLN A 47 3.811 11.608 -7.322 1.00 30.45 H new ATOM 0 HE22 GLN A 47 2.434 12.468 -8.018 1.00 30.45 H new ATOM 814 N GLY A 48 6.727 13.280 -2.642 1.00 23.51 N ATOM 815 CA GLY A 48 6.598 13.643 -1.247 1.00 52.42 C ATOM 816 C GLY A 48 5.190 14.085 -0.915 1.00 75.13 C ATOM 817 O GLY A 48 4.979 14.886 -0.008 1.00 64.44 O ATOM 0 H GLY A 48 6.682 12.278 -2.828 1.00 23.51 H new ATOM 0 HA2 GLY A 48 6.870 12.792 -0.622 1.00 52.42 H new ATOM 0 HA3 GLY A 48 7.297 14.446 -1.013 1.00 52.42 H new ATOM 821 N LYS A 49 4.227 13.551 -1.657 1.00 52.25 N ATOM 822 CA LYS A 49 2.832 13.940 -1.501 1.00 33.41 C ATOM 823 C LYS A 49 2.002 12.788 -0.958 1.00 41.13 C ATOM 824 O LYS A 49 0.788 12.910 -0.788 1.00 73.24 O ATOM 825 CB LYS A 49 2.248 14.390 -2.840 1.00 31.01 C ATOM 826 CG LYS A 49 2.290 13.316 -3.918 1.00 11.51 C ATOM 827 CD LYS A 49 1.322 13.616 -5.051 1.00 20.44 C ATOM 828 CE LYS A 49 -0.117 13.580 -4.564 1.00 34.21 C ATOM 829 NZ LYS A 49 -1.083 13.836 -5.663 1.00 62.32 N ATOM 0 H LYS A 49 4.388 12.845 -2.375 1.00 52.25 H new ATOM 0 HA LYS A 49 2.798 14.767 -0.792 1.00 33.41 H new ATOM 0 HB2 LYS A 49 1.214 14.701 -2.689 1.00 31.01 H new ATOM 0 HB3 LYS A 49 2.796 15.265 -3.190 1.00 31.01 H new ATOM 0 HG2 LYS A 49 3.302 13.239 -4.315 1.00 11.51 H new ATOM 0 HG3 LYS A 49 2.046 12.349 -3.478 1.00 11.51 H new ATOM 0 HD2 LYS A 49 1.542 14.597 -5.472 1.00 20.44 H new ATOM 0 HD3 LYS A 49 1.457 12.888 -5.851 1.00 20.44 H new ATOM 0 HE2 LYS A 49 -0.325 12.607 -4.118 1.00 34.21 H new ATOM 0 HE3 LYS A 49 -0.253 14.325 -3.781 1.00 34.21 H new ATOM 0 HZ1 LYS A 49 -2.052 13.803 -5.288 1.00 62.32 H new ATOM 0 HZ2 LYS A 49 -0.902 14.775 -6.072 1.00 62.32 H new ATOM 0 HZ3 LYS A 49 -0.971 13.110 -6.399 1.00 62.32 H new ATOM 843 N LEU A 50 2.662 11.665 -0.717 1.00 32.22 N ATOM 844 CA LEU A 50 1.993 10.485 -0.184 1.00 35.14 C ATOM 845 C LEU A 50 1.340 10.810 1.161 1.00 44.01 C ATOM 846 O LEU A 50 1.924 11.514 1.981 1.00 75.41 O ATOM 847 CB LEU A 50 3.017 9.356 0.016 1.00 2.01 C ATOM 848 CG LEU A 50 2.863 8.116 -0.877 1.00 5.32 C ATOM 849 CD1 LEU A 50 3.849 7.039 -0.455 1.00 32.25 C ATOM 850 CD2 LEU A 50 1.451 7.568 -0.827 1.00 31.15 C ATOM 0 H LEU A 50 3.661 11.545 -0.882 1.00 32.22 H new ATOM 0 HA LEU A 50 1.226 10.169 -0.891 1.00 35.14 H new ATOM 0 HB2 LEU A 50 4.013 9.768 -0.144 1.00 2.01 H new ATOM 0 HB3 LEU A 50 2.969 9.034 1.056 1.00 2.01 H new ATOM 0 HG LEU A 50 3.073 8.418 -1.903 1.00 5.32 H new ATOM 0 HD11 LEU A 50 3.730 6.165 -1.096 1.00 32.25 H new ATOM 0 HD12 LEU A 50 4.866 7.420 -0.547 1.00 32.25 H new ATOM 0 HD13 LEU A 50 3.659 6.758 0.581 1.00 32.25 H new ATOM 0 HD21 LEU A 50 1.378 6.691 -1.470 1.00 31.15 H new ATOM 0 HD22 LEU A 50 1.205 7.288 0.197 1.00 31.15 H new ATOM 0 HD23 LEU A 50 0.752 8.330 -1.172 1.00 31.15 H new ATOM 862 N PRO A 51 0.129 10.291 1.413 1.00 2.21 N ATOM 863 CA PRO A 51 -0.523 10.416 2.701 1.00 20.44 C ATOM 864 C PRO A 51 -0.025 9.369 3.680 1.00 45.33 C ATOM 865 O PRO A 51 0.498 8.320 3.288 1.00 13.33 O ATOM 866 CB PRO A 51 -2.012 10.188 2.398 1.00 63.12 C ATOM 867 CG PRO A 51 -2.106 9.970 0.923 1.00 73.53 C ATOM 868 CD PRO A 51 -0.729 9.603 0.458 1.00 24.43 C ATOM 0 HA PRO A 51 -0.323 11.383 3.162 1.00 20.44 H new ATOM 0 HB2 PRO A 51 -2.393 9.325 2.945 1.00 63.12 H new ATOM 0 HB3 PRO A 51 -2.608 11.048 2.704 1.00 63.12 H new ATOM 0 HG2 PRO A 51 -2.817 9.177 0.693 1.00 73.53 H new ATOM 0 HG3 PRO A 51 -2.458 10.870 0.420 1.00 73.53 H new ATOM 0 HD2 PRO A 51 -0.570 8.525 0.476 1.00 24.43 H new ATOM 0 HD3 PRO A 51 -0.545 9.936 -0.564 1.00 24.43 H new ATOM 876 N ASN A 52 -0.209 9.659 4.944 1.00 21.21 N ATOM 877 CA ASN A 52 0.219 8.780 6.010 1.00 34.51 C ATOM 878 C ASN A 52 -0.657 7.531 6.062 1.00 24.13 C ATOM 879 O ASN A 52 -0.184 6.448 6.384 1.00 61.14 O ATOM 880 CB ASN A 52 0.150 9.535 7.334 1.00 73.51 C ATOM 881 CG ASN A 52 0.554 8.692 8.519 1.00 52.20 C ATOM 882 OD1 ASN A 52 1.417 7.819 8.421 1.00 73.44 O ATOM 883 ND2 ASN A 52 -0.072 8.951 9.649 1.00 32.31 N ATOM 0 H ASN A 52 -0.662 10.514 5.267 1.00 21.21 H new ATOM 0 HA ASN A 52 1.245 8.461 5.825 1.00 34.51 H new ATOM 0 HB2 ASN A 52 0.798 10.410 7.281 1.00 73.51 H new ATOM 0 HB3 ASN A 52 -0.866 9.900 7.485 1.00 73.51 H new ATOM 0 HD21 ASN A 52 0.152 8.418 10.490 1.00 32.31 H new ATOM 0 HD22 ASN A 52 -0.780 9.684 9.683 1.00 32.31 H new ATOM 890 N ASP A 53 -1.925 7.694 5.692 1.00 23.12 N ATOM 891 CA ASP A 53 -2.924 6.626 5.773 1.00 20.12 C ATOM 892 C ASP A 53 -2.442 5.335 5.122 1.00 12.31 C ATOM 893 O ASP A 53 -2.484 4.271 5.737 1.00 74.14 O ATOM 894 CB ASP A 53 -4.226 7.076 5.111 1.00 22.45 C ATOM 895 CG ASP A 53 -4.883 8.220 5.851 1.00 41.13 C ATOM 896 OD1 ASP A 53 -4.303 9.326 5.881 1.00 53.14 O ATOM 897 OD2 ASP A 53 -5.979 8.019 6.413 1.00 73.13 O ATOM 0 H ASP A 53 -2.292 8.573 5.326 1.00 23.12 H new ATOM 0 HA ASP A 53 -3.093 6.422 6.830 1.00 20.12 H new ATOM 0 HB2 ASP A 53 -4.022 7.380 4.084 1.00 22.45 H new ATOM 0 HB3 ASP A 53 -4.916 6.234 5.063 1.00 22.45 H new ATOM 902 N ARG A 54 -1.969 5.432 3.887 1.00 23.52 N ATOM 903 CA ARG A 54 -1.494 4.261 3.159 1.00 72.42 C ATOM 904 C ARG A 54 -0.323 3.615 3.894 1.00 65.43 C ATOM 905 O ARG A 54 -0.325 2.416 4.158 1.00 15.11 O ATOM 906 CB ARG A 54 -1.065 4.656 1.743 1.00 3.50 C ATOM 907 CG ARG A 54 -0.486 3.508 0.930 1.00 44.34 C ATOM 908 CD ARG A 54 0.123 4.003 -0.371 1.00 52.22 C ATOM 909 NE ARG A 54 0.488 2.902 -1.264 1.00 50.31 N ATOM 910 CZ ARG A 54 1.740 2.536 -1.535 1.00 2.25 C ATOM 911 NH1 ARG A 54 2.759 3.163 -0.954 1.00 64.20 N ATOM 912 NH2 ARG A 54 1.972 1.544 -2.389 1.00 70.41 N ATOM 0 H ARG A 54 -1.904 6.308 3.368 1.00 23.52 H new ATOM 0 HA ARG A 54 -2.310 3.541 3.096 1.00 72.42 H new ATOM 0 HB2 ARG A 54 -1.926 5.064 1.214 1.00 3.50 H new ATOM 0 HB3 ARG A 54 -0.324 5.452 1.808 1.00 3.50 H new ATOM 0 HG2 ARG A 54 0.274 2.992 1.516 1.00 44.34 H new ATOM 0 HG3 ARG A 54 -1.269 2.782 0.714 1.00 44.34 H new ATOM 0 HD2 ARG A 54 -0.586 4.659 -0.876 1.00 52.22 H new ATOM 0 HD3 ARG A 54 1.008 4.600 -0.152 1.00 52.22 H new ATOM 0 HE ARG A 54 -0.267 2.380 -1.709 1.00 50.31 H new ATOM 0 HH11 ARG A 54 2.583 3.925 -0.300 1.00 64.20 H new ATOM 0 HH12 ARG A 54 3.717 2.881 -1.163 1.00 64.20 H new ATOM 0 HH21 ARG A 54 1.192 1.063 -2.837 1.00 70.41 H new ATOM 0 HH22 ARG A 54 2.930 1.264 -2.597 1.00 70.41 H new ATOM 926 N ARG A 55 0.661 4.433 4.242 1.00 4.33 N ATOM 927 CA ARG A 55 1.863 3.963 4.923 1.00 61.42 C ATOM 928 C ARG A 55 1.527 3.419 6.315 1.00 32.41 C ATOM 929 O ARG A 55 2.235 2.562 6.844 1.00 15.21 O ATOM 930 CB ARG A 55 2.883 5.119 4.986 1.00 44.13 C ATOM 931 CG ARG A 55 4.127 4.860 5.832 1.00 11.10 C ATOM 932 CD ARG A 55 3.893 5.245 7.282 1.00 11.41 C ATOM 933 NE ARG A 55 5.101 5.135 8.104 1.00 34.41 N ATOM 934 CZ ARG A 55 5.394 4.085 8.871 1.00 13.03 C ATOM 935 NH1 ARG A 55 4.642 2.990 8.825 1.00 2.11 N ATOM 936 NH2 ARG A 55 6.451 4.129 9.672 1.00 14.44 N ATOM 0 H ARG A 55 0.650 5.437 4.062 1.00 4.33 H new ATOM 0 HA ARG A 55 2.304 3.136 4.366 1.00 61.42 H new ATOM 0 HB2 ARG A 55 3.200 5.355 3.970 1.00 44.13 H new ATOM 0 HB3 ARG A 55 2.379 6.003 5.376 1.00 44.13 H new ATOM 0 HG2 ARG A 55 4.398 3.806 5.772 1.00 11.10 H new ATOM 0 HG3 ARG A 55 4.967 5.429 5.433 1.00 11.10 H new ATOM 0 HD2 ARG A 55 3.522 6.269 7.325 1.00 11.41 H new ATOM 0 HD3 ARG A 55 3.115 4.607 7.701 1.00 11.41 H new ATOM 0 HE ARG A 55 5.761 5.913 8.088 1.00 34.41 H new ATOM 0 HH11 ARG A 55 3.836 2.950 8.201 1.00 2.11 H new ATOM 0 HH12 ARG A 55 4.871 2.189 9.414 1.00 2.11 H new ATOM 0 HH21 ARG A 55 7.036 4.964 9.699 1.00 14.44 H new ATOM 0 HH22 ARG A 55 6.679 3.328 10.261 1.00 14.44 H new ATOM 950 N LEU A 56 0.448 3.921 6.894 1.00 22.42 N ATOM 951 CA LEU A 56 0.005 3.479 8.207 1.00 1.45 C ATOM 952 C LEU A 56 -0.693 2.125 8.114 1.00 74.53 C ATOM 953 O LEU A 56 -0.347 1.191 8.831 1.00 30.42 O ATOM 954 CB LEU A 56 -0.934 4.517 8.822 1.00 1.21 C ATOM 955 CG LEU A 56 -1.201 4.348 10.318 1.00 61.43 C ATOM 956 CD1 LEU A 56 0.087 4.498 11.111 1.00 12.01 C ATOM 957 CD2 LEU A 56 -2.236 5.356 10.788 1.00 55.15 C ATOM 0 H LEU A 56 -0.141 4.639 6.472 1.00 22.42 H new ATOM 0 HA LEU A 56 0.880 3.370 8.848 1.00 1.45 H new ATOM 0 HB2 LEU A 56 -0.514 5.509 8.654 1.00 1.21 H new ATOM 0 HB3 LEU A 56 -1.886 4.481 8.293 1.00 1.21 H new ATOM 0 HG LEU A 56 -1.593 3.345 10.487 1.00 61.43 H new ATOM 0 HD11 LEU A 56 -0.123 4.375 12.173 1.00 12.01 H new ATOM 0 HD12 LEU A 56 0.801 3.739 10.792 1.00 12.01 H new ATOM 0 HD13 LEU A 56 0.508 5.488 10.937 1.00 12.01 H new ATOM 0 HD21 LEU A 56 -2.415 5.223 11.855 1.00 55.15 H new ATOM 0 HD22 LEU A 56 -1.870 6.366 10.605 1.00 55.15 H new ATOM 0 HD23 LEU A 56 -3.167 5.203 10.242 1.00 55.15 H new ATOM 969 N LEU A 57 -1.668 2.023 7.220 1.00 1.44 N ATOM 970 CA LEU A 57 -2.416 0.781 7.033 1.00 52.31 C ATOM 971 C LEU A 57 -1.486 -0.366 6.646 1.00 2.01 C ATOM 972 O LEU A 57 -1.602 -1.475 7.175 1.00 3.23 O ATOM 973 CB LEU A 57 -3.505 0.965 5.971 1.00 22.40 C ATOM 974 CG LEU A 57 -4.881 1.389 6.502 1.00 53.35 C ATOM 975 CD1 LEU A 57 -4.799 2.706 7.256 1.00 35.51 C ATOM 976 CD2 LEU A 57 -5.881 1.495 5.362 1.00 52.32 C ATOM 0 H LEU A 57 -1.962 2.786 6.610 1.00 1.44 H new ATOM 0 HA LEU A 57 -2.891 0.528 7.981 1.00 52.31 H new ATOM 0 HB2 LEU A 57 -3.166 1.712 5.254 1.00 22.40 H new ATOM 0 HB3 LEU A 57 -3.618 0.028 5.426 1.00 22.40 H new ATOM 0 HG LEU A 57 -5.221 0.623 7.199 1.00 53.35 H new ATOM 0 HD11 LEU A 57 -5.790 2.979 7.620 1.00 35.51 H new ATOM 0 HD12 LEU A 57 -4.119 2.600 8.101 1.00 35.51 H new ATOM 0 HD13 LEU A 57 -4.430 3.485 6.589 1.00 35.51 H new ATOM 0 HD21 LEU A 57 -6.851 1.797 5.756 1.00 52.32 H new ATOM 0 HD22 LEU A 57 -5.535 2.237 4.642 1.00 52.32 H new ATOM 0 HD23 LEU A 57 -5.975 0.527 4.869 1.00 52.32 H new ATOM 988 N LEU A 58 -0.552 -0.090 5.743 1.00 54.44 N ATOM 989 CA LEU A 58 0.421 -1.094 5.325 1.00 60.14 C ATOM 990 C LEU A 58 1.277 -1.526 6.509 1.00 75.34 C ATOM 991 O LEU A 58 1.559 -2.710 6.688 1.00 35.44 O ATOM 992 CB LEU A 58 1.313 -0.557 4.202 1.00 14.51 C ATOM 993 CG LEU A 58 0.576 -0.138 2.928 1.00 72.04 C ATOM 994 CD1 LEU A 58 1.565 0.290 1.855 1.00 1.30 C ATOM 995 CD2 LEU A 58 -0.311 -1.264 2.423 1.00 42.42 C ATOM 0 H LEU A 58 -0.447 0.817 5.287 1.00 54.44 H new ATOM 0 HA LEU A 58 -0.125 -1.958 4.947 1.00 60.14 H new ATOM 0 HB2 LEU A 58 1.869 0.301 4.580 1.00 14.51 H new ATOM 0 HB3 LEU A 58 2.045 -1.322 3.944 1.00 14.51 H new ATOM 0 HG LEU A 58 -0.061 0.714 3.167 1.00 72.04 H new ATOM 0 HD11 LEU A 58 1.022 0.584 0.957 1.00 1.30 H new ATOM 0 HD12 LEU A 58 2.152 1.134 2.217 1.00 1.30 H new ATOM 0 HD13 LEU A 58 2.230 -0.541 1.621 1.00 1.30 H new ATOM 0 HD21 LEU A 58 -0.825 -0.944 1.517 1.00 42.42 H new ATOM 0 HD22 LEU A 58 0.301 -2.139 2.203 1.00 42.42 H new ATOM 0 HD23 LEU A 58 -1.046 -1.518 3.186 1.00 42.42 H new ATOM 1007 N ASP A 59 1.659 -0.558 7.330 1.00 31.22 N ATOM 1008 CA ASP A 59 2.471 -0.818 8.514 1.00 33.03 C ATOM 1009 C ASP A 59 1.786 -1.814 9.441 1.00 40.31 C ATOM 1010 O ASP A 59 2.421 -2.719 9.980 1.00 21.42 O ATOM 1011 CB ASP A 59 2.721 0.490 9.267 1.00 32.52 C ATOM 1012 CG ASP A 59 3.582 0.311 10.498 1.00 11.44 C ATOM 1013 OD1 ASP A 59 3.034 0.028 11.585 1.00 45.22 O ATOM 1014 OD2 ASP A 59 4.815 0.480 10.386 1.00 21.12 O ATOM 0 H ASP A 59 1.418 0.424 7.197 1.00 31.22 H new ATOM 0 HA ASP A 59 3.420 -1.245 8.188 1.00 33.03 H new ATOM 0 HB2 ASP A 59 3.201 1.203 8.596 1.00 32.52 H new ATOM 0 HB3 ASP A 59 1.764 0.922 9.560 1.00 32.52 H new ATOM 1019 N LYS A 60 0.480 -1.653 9.595 1.00 11.32 N ATOM 1020 CA LYS A 60 -0.288 -2.438 10.540 1.00 64.33 C ATOM 1021 C LYS A 60 -0.573 -3.852 10.034 1.00 4.21 C ATOM 1022 O LYS A 60 -0.714 -4.781 10.830 1.00 44.42 O ATOM 1023 CB LYS A 60 -1.582 -1.701 10.877 1.00 74.32 C ATOM 1024 CG LYS A 60 -1.438 -0.746 12.055 1.00 32.32 C ATOM 1025 CD LYS A 60 -0.543 0.434 11.709 1.00 52.10 C ATOM 1026 CE LYS A 60 0.093 1.046 12.942 1.00 42.21 C ATOM 1027 NZ LYS A 60 1.163 0.179 13.504 1.00 65.40 N ATOM 0 H LYS A 60 -0.072 -0.976 9.069 1.00 11.32 H new ATOM 0 HA LYS A 60 0.309 -2.556 11.444 1.00 64.33 H new ATOM 0 HB2 LYS A 60 -1.913 -1.141 10.002 1.00 74.32 H new ATOM 0 HB3 LYS A 60 -2.360 -2.430 11.102 1.00 74.32 H new ATOM 0 HG2 LYS A 60 -2.422 -0.383 12.353 1.00 32.32 H new ATOM 0 HG3 LYS A 60 -1.023 -1.280 12.910 1.00 32.32 H new ATOM 0 HD2 LYS A 60 0.238 0.107 11.023 1.00 52.10 H new ATOM 0 HD3 LYS A 60 -1.128 1.192 11.189 1.00 52.10 H new ATOM 0 HE2 LYS A 60 0.511 2.020 12.689 1.00 42.21 H new ATOM 0 HE3 LYS A 60 -0.673 1.215 13.699 1.00 42.21 H new ATOM 0 HZ1 LYS A 60 1.769 0.741 14.136 1.00 65.40 H new ATOM 0 HZ2 LYS A 60 0.732 -0.601 14.040 1.00 65.40 H new ATOM 0 HZ3 LYS A 60 1.738 -0.210 12.729 1.00 65.40 H new ATOM 1041 N ILE A 61 -0.659 -4.031 8.722 1.00 71.14 N ATOM 1042 CA ILE A 61 -0.860 -5.370 8.173 1.00 44.34 C ATOM 1043 C ILE A 61 0.464 -6.118 8.066 1.00 64.00 C ATOM 1044 O ILE A 61 0.487 -7.336 7.888 1.00 32.04 O ATOM 1045 CB ILE A 61 -1.572 -5.360 6.803 1.00 1.34 C ATOM 1046 CG1 ILE A 61 -0.870 -4.416 5.824 1.00 41.01 C ATOM 1047 CG2 ILE A 61 -3.033 -4.977 6.969 1.00 32.41 C ATOM 1048 CD1 ILE A 61 -1.531 -4.343 4.463 1.00 14.40 C ATOM 0 H ILE A 61 -0.595 -3.285 8.029 1.00 71.14 H new ATOM 0 HA ILE A 61 -1.515 -5.890 8.872 1.00 44.34 H new ATOM 0 HB ILE A 61 -1.523 -6.366 6.387 1.00 1.34 H new ATOM 0 HG12 ILE A 61 -0.840 -3.416 6.257 1.00 41.01 H new ATOM 0 HG13 ILE A 61 0.163 -4.740 5.699 1.00 41.01 H new ATOM 0 HG21 ILE A 61 -3.521 -4.974 5.995 1.00 32.41 H new ATOM 0 HG22 ILE A 61 -3.527 -5.698 7.620 1.00 32.41 H new ATOM 0 HG23 ILE A 61 -3.101 -3.983 7.411 1.00 32.41 H new ATOM 0 HD11 ILE A 61 -0.976 -3.654 3.826 1.00 14.40 H new ATOM 0 HD12 ILE A 61 -1.537 -5.333 4.008 1.00 14.40 H new ATOM 0 HD13 ILE A 61 -2.556 -3.988 4.575 1.00 14.40 H new ATOM 1060 N GLY A 62 1.566 -5.387 8.185 1.00 22.34 N ATOM 1061 CA GLY A 62 2.868 -6.025 8.230 1.00 33.23 C ATOM 1062 C GLY A 62 3.724 -5.740 7.012 1.00 22.24 C ATOM 1063 O GLY A 62 4.634 -6.506 6.690 1.00 12.23 O ATOM 0 H GLY A 62 1.582 -4.369 8.251 1.00 22.34 H new ATOM 0 HA2 GLY A 62 3.397 -5.690 9.122 1.00 33.23 H new ATOM 0 HA3 GLY A 62 2.733 -7.102 8.325 1.00 33.23 H new ATOM 1067 N PHE A 63 3.441 -4.640 6.337 1.00 50.34 N ATOM 1068 CA PHE A 63 4.191 -4.261 5.153 1.00 40.42 C ATOM 1069 C PHE A 63 5.389 -3.422 5.551 1.00 53.51 C ATOM 1070 O PHE A 63 5.262 -2.246 5.894 1.00 20.45 O ATOM 1071 CB PHE A 63 3.286 -3.499 4.173 1.00 0.31 C ATOM 1072 CG PHE A 63 3.893 -3.242 2.819 1.00 23.54 C ATOM 1073 CD1 PHE A 63 4.782 -2.194 2.621 1.00 33.34 C ATOM 1074 CD2 PHE A 63 3.559 -4.042 1.737 1.00 30.02 C ATOM 1075 CE1 PHE A 63 5.324 -1.953 1.373 1.00 41.32 C ATOM 1076 CE2 PHE A 63 4.097 -3.804 0.487 1.00 14.22 C ATOM 1077 CZ PHE A 63 4.981 -2.759 0.304 1.00 31.31 C ATOM 0 H PHE A 63 2.695 -3.992 6.590 1.00 50.34 H new ATOM 0 HA PHE A 63 4.550 -5.160 4.651 1.00 40.42 H new ATOM 0 HB2 PHE A 63 2.363 -4.063 4.040 1.00 0.31 H new ATOM 0 HB3 PHE A 63 3.014 -2.543 4.621 1.00 0.31 H new ATOM 0 HD1 PHE A 63 5.053 -1.560 3.452 1.00 33.34 H new ATOM 0 HD2 PHE A 63 2.869 -4.862 1.873 1.00 30.02 H new ATOM 0 HE1 PHE A 63 6.015 -1.135 1.233 1.00 41.32 H new ATOM 0 HE2 PHE A 63 3.826 -4.435 -0.347 1.00 14.22 H new ATOM 0 HZ PHE A 63 5.403 -2.572 -0.672 1.00 31.31 H new ATOM 1087 N VAL A 64 6.549 -4.050 5.523 1.00 31.43 N ATOM 1088 CA VAL A 64 7.776 -3.401 5.918 1.00 65.10 C ATOM 1089 C VAL A 64 8.552 -2.915 4.692 1.00 60.22 C ATOM 1090 O VAL A 64 8.777 -3.665 3.744 1.00 22.15 O ATOM 1091 CB VAL A 64 8.629 -4.359 6.775 1.00 65.32 C ATOM 1092 CG1 VAL A 64 9.085 -5.578 5.984 1.00 20.13 C ATOM 1093 CG2 VAL A 64 9.811 -3.628 7.384 1.00 72.03 C ATOM 0 H VAL A 64 6.663 -5.019 5.227 1.00 31.43 H new ATOM 0 HA VAL A 64 7.532 -2.526 6.521 1.00 65.10 H new ATOM 0 HB VAL A 64 7.997 -4.723 7.585 1.00 65.32 H new ATOM 0 HG11 VAL A 64 9.682 -6.226 6.626 1.00 20.13 H new ATOM 0 HG12 VAL A 64 8.214 -6.126 5.626 1.00 20.13 H new ATOM 0 HG13 VAL A 64 9.686 -5.256 5.133 1.00 20.13 H new ATOM 0 HG21 VAL A 64 10.399 -4.323 7.984 1.00 72.03 H new ATOM 0 HG22 VAL A 64 10.434 -3.218 6.589 1.00 72.03 H new ATOM 0 HG23 VAL A 64 9.450 -2.817 8.017 1.00 72.03 H new