USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=11 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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 12 ASN : amide:sc=-0.00975 K(o=-0.0098,f=-1.4) USER MOD Single : A 10 MET CE :methyl -108:sc= -2.15! (180deg=-5.03!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 161:sc= 0.168 (180deg=0.0654) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0779) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0611 K(o=-0.061,f=0.64) USER MOD Single : A 38 CYS SG : rot 2:sc= 0.131 USER MOD Single : A 39 HIS : no HE2:sc= 1.21 K(o=1.2,f=-4.8!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 1.08! C(o=1.1!,f=-5.9!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 159:sc= -1.87 (180deg=-2.57!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.195 X(o=-0.2,f=-0.49) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc=-0.00606 K(o=-0.0061,f=-3.2!) USER MOD Single : A 60 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0248) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.806 1.127 -2.497 1.00 71.24 N ATOM 124 CA TRP A 9 -9.761 1.233 -1.481 1.00 20.23 C ATOM 125 C TRP A 9 -9.843 0.019 -0.558 1.00 70.40 C ATOM 126 O TRP A 9 -8.894 -0.750 -0.431 1.00 44.40 O ATOM 127 CB TRP A 9 -9.955 2.519 -0.663 1.00 11.04 C ATOM 128 CG TRP A 9 -8.689 3.148 -0.121 1.00 30.14 C ATOM 129 CD1 TRP A 9 -8.396 4.484 -0.127 1.00 33.33 C ATOM 130 CD2 TRP A 9 -7.555 2.501 0.497 1.00 25.44 C ATOM 131 NE1 TRP A 9 -7.173 4.707 0.454 1.00 44.34 N ATOM 132 CE2 TRP A 9 -6.637 3.512 0.841 1.00 5.23 C ATOM 133 CE3 TRP A 9 -7.221 1.176 0.796 1.00 44.03 C ATOM 134 CZ2 TRP A 9 -5.422 3.238 1.466 1.00 32.21 C ATOM 135 CZ3 TRP A 9 -6.015 0.907 1.412 1.00 64.12 C ATOM 136 CH2 TRP A 9 -5.129 1.934 1.744 1.00 63.44 C ATOM 0 HA TRP A 9 -8.784 1.266 -1.963 1.00 20.23 H new ATOM 0 HB2 TRP A 9 -10.465 3.252 -1.288 1.00 11.04 H new ATOM 0 HB3 TRP A 9 -10.617 2.299 0.174 1.00 11.04 H new ATOM 0 HD1 TRP A 9 -9.036 5.254 -0.532 1.00 33.33 H new ATOM 0 HE1 TRP A 9 -6.734 5.620 0.577 1.00 44.34 H new ATOM 0 HE3 TRP A 9 -7.899 0.373 0.548 1.00 44.03 H new ATOM 0 HZ2 TRP A 9 -4.735 4.031 1.722 1.00 32.21 H new ATOM 0 HZ3 TRP A 9 -5.752 -0.115 1.641 1.00 64.12 H new ATOM 0 HH2 TRP A 9 -4.195 1.692 2.229 1.00 63.44 H new ATOM 147 N MET A 10 -11.018 -0.173 0.034 1.00 60.14 N ATOM 148 CA MET A 10 -11.247 -1.279 0.966 1.00 62.23 C ATOM 149 C MET A 10 -10.964 -2.627 0.311 1.00 3.32 C ATOM 150 O MET A 10 -10.468 -3.547 0.961 1.00 11.25 O ATOM 151 CB MET A 10 -12.682 -1.248 1.500 1.00 43.04 C ATOM 152 CG MET A 10 -13.016 -0.014 2.336 1.00 70.03 C ATOM 153 SD MET A 10 -12.135 0.052 3.919 1.00 64.13 S ATOM 154 CE MET A 10 -10.512 0.633 3.420 1.00 51.10 C ATOM 0 H MET A 10 -11.831 0.424 -0.114 1.00 60.14 H new ATOM 0 HA MET A 10 -10.556 -1.153 1.799 1.00 62.23 H new ATOM 0 HB2 MET A 10 -13.372 -1.299 0.658 1.00 43.04 H new ATOM 0 HB3 MET A 10 -12.851 -2.139 2.105 1.00 43.04 H new ATOM 0 HG2 MET A 10 -12.778 0.880 1.760 1.00 70.03 H new ATOM 0 HG3 MET A 10 -14.089 0.006 2.526 1.00 70.03 H new ATOM 0 HE1 MET A 10 -9.794 -0.183 3.497 1.00 51.10 H new ATOM 0 HE2 MET A 10 -10.553 0.985 2.389 1.00 51.10 H new ATOM 0 HE3 MET A 10 -10.202 1.451 4.071 1.00 51.10 H new ATOM 164 N LYS A 11 -11.266 -2.732 -0.979 1.00 40.23 N ATOM 165 CA LYS A 11 -11.013 -3.961 -1.724 1.00 5.45 C ATOM 166 C LYS A 11 -9.511 -4.201 -1.843 1.00 1.41 C ATOM 167 O LYS A 11 -9.013 -5.266 -1.483 1.00 14.23 O ATOM 168 CB LYS A 11 -11.633 -3.883 -3.122 1.00 24.33 C ATOM 169 CG LYS A 11 -11.582 -5.198 -3.887 1.00 65.10 C ATOM 170 CD LYS A 11 -11.441 -4.969 -5.383 1.00 5.54 C ATOM 171 CE LYS A 11 -10.101 -4.329 -5.712 1.00 14.42 C ATOM 172 NZ LYS A 11 -9.886 -4.174 -7.175 1.00 10.33 N ATOM 0 H LYS A 11 -11.685 -1.983 -1.530 1.00 40.23 H new ATOM 0 HA LYS A 11 -11.470 -4.789 -1.183 1.00 5.45 H new ATOM 0 HB2 LYS A 11 -12.672 -3.565 -3.032 1.00 24.33 H new ATOM 0 HB3 LYS A 11 -11.114 -3.117 -3.698 1.00 24.33 H new ATOM 0 HG2 LYS A 11 -10.744 -5.796 -3.529 1.00 65.10 H new ATOM 0 HG3 LYS A 11 -12.489 -5.770 -3.690 1.00 65.10 H new ATOM 0 HD2 LYS A 11 -11.534 -5.918 -5.910 1.00 5.54 H new ATOM 0 HD3 LYS A 11 -12.250 -4.329 -5.734 1.00 5.54 H new ATOM 0 HE2 LYS A 11 -10.042 -3.351 -5.234 1.00 14.42 H new ATOM 0 HE3 LYS A 11 -9.299 -4.937 -5.293 1.00 14.42 H new ATOM 0 HZ1 LYS A 11 -8.959 -3.734 -7.345 1.00 10.33 H new ATOM 0 HZ2 LYS A 11 -9.914 -5.108 -7.631 1.00 10.33 H new ATOM 0 HZ3 LYS A 11 -10.634 -3.572 -7.574 1.00 10.33 H new ATOM 186 N ASN A 12 -8.799 -3.189 -2.332 1.00 24.31 N ATOM 187 CA ASN A 12 -7.356 -3.279 -2.524 1.00 44.34 C ATOM 188 C ASN A 12 -6.645 -3.492 -1.196 1.00 43.34 C ATOM 189 O ASN A 12 -5.635 -4.191 -1.131 1.00 33.44 O ATOM 190 CB ASN A 12 -6.817 -2.012 -3.195 1.00 44.03 C ATOM 191 CG ASN A 12 -7.228 -1.884 -4.651 1.00 51.54 C ATOM 192 OD1 ASN A 12 -7.439 -2.878 -5.346 1.00 41.55 O ATOM 193 ND2 ASN A 12 -7.336 -0.654 -5.126 1.00 40.23 N ATOM 0 H ASN A 12 -9.202 -2.292 -2.604 1.00 24.31 H new ATOM 0 HA ASN A 12 -7.162 -4.134 -3.171 1.00 44.34 H new ATOM 0 HB2 ASN A 12 -7.171 -1.139 -2.646 1.00 44.03 H new ATOM 0 HB3 ASN A 12 -5.729 -2.009 -3.130 1.00 44.03 H new ATOM 0 HD21 ASN A 12 -7.602 -0.505 -6.099 1.00 40.23 H new ATOM 0 HD22 ASN A 12 -7.153 0.145 -4.519 1.00 40.23 H new ATOM 200 N TYR A 13 -7.178 -2.887 -0.140 1.00 14.41 N ATOM 201 CA TYR A 13 -6.618 -3.047 1.193 1.00 0.44 C ATOM 202 C TYR A 13 -6.618 -4.517 1.600 1.00 32.10 C ATOM 203 O TYR A 13 -5.594 -5.048 2.019 1.00 21.54 O ATOM 204 CB TYR A 13 -7.402 -2.225 2.221 1.00 2.42 C ATOM 205 CG TYR A 13 -6.840 -2.323 3.626 1.00 30.12 C ATOM 206 CD1 TYR A 13 -5.638 -1.705 3.959 1.00 51.40 C ATOM 207 CD2 TYR A 13 -7.501 -3.042 4.617 1.00 71.21 C ATOM 208 CE1 TYR A 13 -5.116 -1.796 5.234 1.00 45.14 C ATOM 209 CE2 TYR A 13 -6.982 -3.138 5.896 1.00 22.11 C ATOM 210 CZ TYR A 13 -5.790 -2.513 6.199 1.00 61.40 C ATOM 211 OH TYR A 13 -5.268 -2.602 7.471 1.00 43.32 O ATOM 0 H TYR A 13 -7.998 -2.281 -0.183 1.00 14.41 H new ATOM 0 HA TYR A 13 -5.591 -2.684 1.168 1.00 0.44 H new ATOM 0 HB2 TYR A 13 -7.407 -1.180 1.912 1.00 2.42 H new ATOM 0 HB3 TYR A 13 -8.439 -2.560 2.228 1.00 2.42 H new ATOM 0 HD1 TYR A 13 -5.104 -1.144 3.206 1.00 51.40 H new ATOM 0 HD2 TYR A 13 -8.434 -3.533 4.384 1.00 71.21 H new ATOM 0 HE1 TYR A 13 -4.183 -1.307 5.474 1.00 45.14 H new ATOM 0 HE2 TYR A 13 -7.508 -3.700 6.654 1.00 22.11 H new ATOM 0 HH TYR A 13 -5.864 -3.141 8.032 1.00 43.32 H new ATOM 221 N GLU A 14 -7.767 -5.172 1.451 1.00 12.01 N ATOM 222 CA GLU A 14 -7.902 -6.579 1.819 1.00 60.32 C ATOM 223 C GLU A 14 -7.010 -7.467 0.960 1.00 54.31 C ATOM 224 O GLU A 14 -6.456 -8.457 1.445 1.00 34.25 O ATOM 225 CB GLU A 14 -9.358 -7.036 1.698 1.00 63.41 C ATOM 226 CG GLU A 14 -10.247 -6.540 2.828 1.00 70.42 C ATOM 227 CD GLU A 14 -9.797 -7.055 4.183 1.00 20.14 C ATOM 228 OE1 GLU A 14 -9.632 -8.285 4.331 1.00 25.41 O ATOM 229 OE2 GLU A 14 -9.624 -6.237 5.108 1.00 1.22 O ATOM 0 H GLU A 14 -8.618 -4.751 1.078 1.00 12.01 H new ATOM 0 HA GLU A 14 -7.585 -6.674 2.857 1.00 60.32 H new ATOM 0 HB2 GLU A 14 -9.762 -6.686 0.748 1.00 63.41 H new ATOM 0 HB3 GLU A 14 -9.388 -8.125 1.675 1.00 63.41 H new ATOM 0 HG2 GLU A 14 -10.245 -5.450 2.837 1.00 70.42 H new ATOM 0 HG3 GLU A 14 -11.274 -6.856 2.645 1.00 70.42 H new ATOM 236 N GLU A 15 -6.864 -7.108 -0.308 1.00 72.12 N ATOM 237 CA GLU A 15 -6.035 -7.882 -1.223 1.00 73.02 C ATOM 238 C GLU A 15 -4.551 -7.673 -0.918 1.00 0.51 C ATOM 239 O GLU A 15 -3.752 -8.604 -1.026 1.00 12.14 O ATOM 240 CB GLU A 15 -6.345 -7.527 -2.685 1.00 55.22 C ATOM 241 CG GLU A 15 -7.800 -7.769 -3.063 1.00 31.32 C ATOM 242 CD GLU A 15 -8.043 -7.750 -4.560 1.00 24.14 C ATOM 243 OE1 GLU A 15 -8.205 -6.655 -5.134 1.00 0.41 O ATOM 244 OE2 GLU A 15 -8.100 -8.841 -5.166 1.00 64.41 O ATOM 0 H GLU A 15 -7.307 -6.289 -0.726 1.00 72.12 H new ATOM 0 HA GLU A 15 -6.269 -8.936 -1.077 1.00 73.02 H new ATOM 0 HB2 GLU A 15 -6.100 -6.479 -2.858 1.00 55.22 H new ATOM 0 HB3 GLU A 15 -5.703 -8.116 -3.340 1.00 55.22 H new ATOM 0 HG2 GLU A 15 -8.117 -8.732 -2.663 1.00 31.32 H new ATOM 0 HG3 GLU A 15 -8.422 -7.008 -2.591 1.00 31.32 H new ATOM 251 N LEU A 16 -4.188 -6.463 -0.501 1.00 22.54 N ATOM 252 CA LEU A 16 -2.803 -6.166 -0.148 1.00 23.41 C ATOM 253 C LEU A 16 -2.485 -6.831 1.174 1.00 23.33 C ATOM 254 O LEU A 16 -1.420 -7.416 1.363 1.00 60.10 O ATOM 255 CB LEU A 16 -2.570 -4.656 -0.031 1.00 73.55 C ATOM 256 CG LEU A 16 -1.120 -4.252 0.249 1.00 42.42 C ATOM 257 CD1 LEU A 16 -0.192 -4.820 -0.812 1.00 73.21 C ATOM 258 CD2 LEU A 16 -0.992 -2.741 0.311 1.00 71.30 C ATOM 0 H LEU A 16 -4.829 -5.676 -0.400 1.00 22.54 H new ATOM 0 HA LEU A 16 -2.151 -6.547 -0.934 1.00 23.41 H new ATOM 0 HB2 LEU A 16 -2.893 -4.180 -0.956 1.00 73.55 H new ATOM 0 HB3 LEU A 16 -3.202 -4.265 0.766 1.00 73.55 H new ATOM 0 HG LEU A 16 -0.830 -4.664 1.216 1.00 42.42 H new ATOM 0 HD11 LEU A 16 0.834 -4.522 -0.595 1.00 73.21 H new ATOM 0 HD12 LEU A 16 -0.262 -5.908 -0.812 1.00 73.21 H new ATOM 0 HD13 LEU A 16 -0.482 -4.438 -1.791 1.00 73.21 H new ATOM 0 HD21 LEU A 16 0.045 -2.472 0.511 1.00 71.30 H new ATOM 0 HD22 LEU A 16 -1.302 -2.310 -0.641 1.00 71.30 H new ATOM 0 HD23 LEU A 16 -1.627 -2.354 1.108 1.00 71.30 H new ATOM 270 N LYS A 17 -3.443 -6.726 2.072 1.00 74.05 N ATOM 271 CA LYS A 17 -3.411 -7.383 3.362 1.00 73.21 C ATOM 272 C LYS A 17 -3.138 -8.872 3.208 1.00 34.05 C ATOM 273 O LYS A 17 -2.260 -9.428 3.870 1.00 3.21 O ATOM 274 CB LYS A 17 -4.762 -7.149 4.022 1.00 1.41 C ATOM 275 CG LYS A 17 -5.013 -7.957 5.272 1.00 75.32 C ATOM 276 CD LYS A 17 -6.434 -7.740 5.762 1.00 60.14 C ATOM 277 CE LYS A 17 -6.806 -8.709 6.865 1.00 44.14 C ATOM 278 NZ LYS A 17 -8.248 -8.615 7.205 1.00 32.02 N ATOM 0 H LYS A 17 -4.284 -6.169 1.922 1.00 74.05 H new ATOM 0 HA LYS A 17 -2.608 -6.975 3.976 1.00 73.21 H new ATOM 0 HB2 LYS A 17 -4.850 -6.091 4.268 1.00 1.41 H new ATOM 0 HB3 LYS A 17 -5.546 -7.374 3.299 1.00 1.41 H new ATOM 0 HG2 LYS A 17 -4.849 -9.015 5.069 1.00 75.32 H new ATOM 0 HG3 LYS A 17 -4.305 -7.668 6.049 1.00 75.32 H new ATOM 0 HD2 LYS A 17 -6.540 -6.718 6.126 1.00 60.14 H new ATOM 0 HD3 LYS A 17 -7.127 -7.855 4.929 1.00 60.14 H new ATOM 0 HE2 LYS A 17 -6.570 -9.726 6.553 1.00 44.14 H new ATOM 0 HE3 LYS A 17 -6.207 -8.501 7.752 1.00 44.14 H new ATOM 0 HZ1 LYS A 17 -8.543 -9.476 7.708 1.00 32.02 H new ATOM 0 HZ2 LYS A 17 -8.408 -7.787 7.813 1.00 32.02 H new ATOM 0 HZ3 LYS A 17 -8.805 -8.516 6.332 1.00 32.02 H new ATOM 292 N SER A 18 -3.891 -9.506 2.317 1.00 1.55 N ATOM 293 CA SER A 18 -3.728 -10.924 2.043 1.00 33.23 C ATOM 294 C SER A 18 -2.341 -11.202 1.475 1.00 43.31 C ATOM 295 O SER A 18 -1.709 -12.190 1.829 1.00 13.21 O ATOM 296 CB SER A 18 -4.810 -11.401 1.067 1.00 22.31 C ATOM 297 OG SER A 18 -4.741 -12.801 0.847 1.00 50.52 O ATOM 0 H SER A 18 -4.624 -9.055 1.770 1.00 1.55 H new ATOM 0 HA SER A 18 -3.833 -11.474 2.978 1.00 33.23 H new ATOM 0 HB2 SER A 18 -5.793 -11.143 1.460 1.00 22.31 H new ATOM 0 HB3 SER A 18 -4.699 -10.878 0.117 1.00 22.31 H new ATOM 0 HG SER A 18 -5.446 -13.069 0.221 1.00 50.52 H new ATOM 303 N PHE A 19 -1.846 -10.304 0.634 1.00 52.54 N ATOM 304 CA PHE A 19 -0.573 -10.519 -0.033 1.00 41.30 C ATOM 305 C PHE A 19 0.594 -10.324 0.928 1.00 42.12 C ATOM 306 O PHE A 19 1.570 -11.078 0.894 1.00 61.32 O ATOM 307 CB PHE A 19 -0.443 -9.593 -1.235 1.00 31.25 C ATOM 308 CG PHE A 19 -0.707 -10.285 -2.541 1.00 5.23 C ATOM 309 CD1 PHE A 19 -2.004 -10.460 -2.995 1.00 2.23 C ATOM 310 CD2 PHE A 19 0.339 -10.765 -3.312 1.00 32.00 C ATOM 311 CE1 PHE A 19 -2.252 -11.102 -4.193 1.00 74.35 C ATOM 312 CE2 PHE A 19 0.097 -11.408 -4.511 1.00 41.42 C ATOM 313 CZ PHE A 19 -1.202 -11.577 -4.952 1.00 40.24 C ATOM 0 H PHE A 19 -2.306 -9.424 0.399 1.00 52.54 H new ATOM 0 HA PHE A 19 -0.544 -11.551 -0.383 1.00 41.30 H new ATOM 0 HB2 PHE A 19 -1.140 -8.762 -1.123 1.00 31.25 H new ATOM 0 HB3 PHE A 19 0.560 -9.168 -1.252 1.00 31.25 H new ATOM 0 HD1 PHE A 19 -2.830 -10.091 -2.406 1.00 2.23 H new ATOM 0 HD2 PHE A 19 1.356 -10.635 -2.972 1.00 32.00 H new ATOM 0 HE1 PHE A 19 -3.268 -11.232 -4.536 1.00 74.35 H new ATOM 0 HE2 PHE A 19 0.921 -11.778 -5.102 1.00 41.42 H new ATOM 0 HZ PHE A 19 -1.395 -12.080 -5.888 1.00 40.24 H new ATOM 323 N VAL A 20 0.488 -9.320 1.787 1.00 73.10 N ATOM 324 CA VAL A 20 1.483 -9.104 2.826 1.00 62.35 C ATOM 325 C VAL A 20 1.508 -10.291 3.792 1.00 4.31 C ATOM 326 O VAL A 20 2.561 -10.673 4.296 1.00 72.52 O ATOM 327 CB VAL A 20 1.223 -7.788 3.594 1.00 41.11 C ATOM 328 CG1 VAL A 20 2.126 -7.678 4.813 1.00 2.03 C ATOM 329 CG2 VAL A 20 1.420 -6.588 2.675 1.00 51.33 C ATOM 0 H VAL A 20 -0.276 -8.644 1.785 1.00 73.10 H new ATOM 0 HA VAL A 20 2.457 -9.019 2.344 1.00 62.35 H new ATOM 0 HB VAL A 20 0.189 -7.798 3.940 1.00 41.11 H new ATOM 0 HG11 VAL A 20 1.921 -6.743 5.334 1.00 2.03 H new ATOM 0 HG12 VAL A 20 1.936 -8.516 5.483 1.00 2.03 H new ATOM 0 HG13 VAL A 20 3.169 -7.696 4.496 1.00 2.03 H new ATOM 0 HG21 VAL A 20 1.233 -5.669 3.231 1.00 51.33 H new ATOM 0 HG22 VAL A 20 2.443 -6.582 2.298 1.00 51.33 H new ATOM 0 HG23 VAL A 20 0.725 -6.653 1.838 1.00 51.33 H new ATOM 339 N ARG A 21 0.346 -10.884 4.027 1.00 74.22 N ATOM 340 CA ARG A 21 0.260 -12.080 4.854 1.00 43.32 C ATOM 341 C ARG A 21 0.861 -13.275 4.113 1.00 23.31 C ATOM 342 O ARG A 21 1.555 -14.106 4.705 1.00 50.54 O ATOM 343 CB ARG A 21 -1.203 -12.360 5.213 1.00 33.42 C ATOM 344 CG ARG A 21 -1.395 -13.537 6.158 1.00 51.43 C ATOM 345 CD ARG A 21 -0.610 -13.349 7.444 1.00 2.53 C ATOM 346 NE ARG A 21 -0.931 -14.367 8.442 1.00 10.41 N ATOM 347 CZ ARG A 21 -0.022 -14.996 9.183 1.00 23.41 C ATOM 348 NH1 ARG A 21 1.273 -14.759 8.999 1.00 50.23 N ATOM 349 NH2 ARG A 21 -0.406 -15.867 10.106 1.00 71.13 N ATOM 0 H ARG A 21 -0.547 -10.558 3.658 1.00 74.22 H new ATOM 0 HA ARG A 21 0.825 -11.919 5.772 1.00 43.32 H new ATOM 0 HB2 ARG A 21 -1.631 -11.468 5.669 1.00 33.42 H new ATOM 0 HB3 ARG A 21 -1.761 -12.549 4.296 1.00 33.42 H new ATOM 0 HG2 ARG A 21 -2.454 -13.650 6.390 1.00 51.43 H new ATOM 0 HG3 ARG A 21 -1.076 -14.456 5.666 1.00 51.43 H new ATOM 0 HD2 ARG A 21 0.457 -13.382 7.224 1.00 2.53 H new ATOM 0 HD3 ARG A 21 -0.820 -12.361 7.855 1.00 2.53 H new ATOM 0 HE ARG A 21 -1.912 -14.610 8.579 1.00 10.41 H new ATOM 0 HH11 ARG A 21 1.573 -14.093 8.288 1.00 50.23 H new ATOM 0 HH12 ARG A 21 1.966 -15.243 9.569 1.00 50.23 H new ATOM 0 HH21 ARG A 21 -1.398 -16.055 10.248 1.00 71.13 H new ATOM 0 HH22 ARG A 21 0.291 -16.349 10.674 1.00 71.13 H new ATOM 363 N LYS A 22 0.600 -13.334 2.815 1.00 25.45 N ATOM 364 CA LYS A 22 1.051 -14.420 1.964 1.00 1.23 C ATOM 365 C LYS A 22 2.572 -14.474 1.844 1.00 71.05 C ATOM 366 O LYS A 22 3.197 -15.460 2.234 1.00 22.02 O ATOM 367 CB LYS A 22 0.438 -14.254 0.577 1.00 55.12 C ATOM 368 CG LYS A 22 -0.956 -14.832 0.436 1.00 74.24 C ATOM 369 CD LYS A 22 -1.625 -14.343 -0.836 1.00 0.11 C ATOM 370 CE LYS A 22 -2.919 -15.084 -1.106 1.00 14.43 C ATOM 371 NZ LYS A 22 -2.669 -16.475 -1.565 1.00 23.21 N ATOM 0 H LYS A 22 0.064 -12.621 2.320 1.00 25.45 H new ATOM 0 HA LYS A 22 0.728 -15.355 2.421 1.00 1.23 H new ATOM 0 HB2 LYS A 22 0.404 -13.192 0.332 1.00 55.12 H new ATOM 0 HB3 LYS A 22 1.091 -14.729 -0.155 1.00 55.12 H new ATOM 0 HG2 LYS A 22 -0.902 -15.921 0.427 1.00 74.24 H new ATOM 0 HG3 LYS A 22 -1.559 -14.550 1.299 1.00 74.24 H new ATOM 0 HD2 LYS A 22 -1.827 -13.275 -0.754 1.00 0.11 H new ATOM 0 HD3 LYS A 22 -0.947 -14.475 -1.679 1.00 0.11 H new ATOM 0 HE2 LYS A 22 -3.524 -15.103 -0.199 1.00 14.43 H new ATOM 0 HE3 LYS A 22 -3.494 -14.549 -1.862 1.00 14.43 H new ATOM 0 HZ1 LYS A 22 -3.556 -16.889 -1.916 1.00 23.21 H new ATOM 0 HZ2 LYS A 22 -1.964 -16.467 -2.330 1.00 23.21 H new ATOM 0 HZ3 LYS A 22 -2.312 -17.044 -0.771 1.00 23.21 H new ATOM 385 N TYR A 23 3.168 -13.414 1.316 1.00 51.30 N ATOM 386 CA TYR A 23 4.587 -13.437 0.984 1.00 62.44 C ATOM 387 C TYR A 23 5.356 -12.336 1.695 1.00 11.22 C ATOM 388 O TYR A 23 6.587 -12.315 1.642 1.00 62.42 O ATOM 389 CB TYR A 23 4.784 -13.300 -0.528 1.00 73.13 C ATOM 390 CG TYR A 23 4.354 -14.517 -1.322 1.00 14.32 C ATOM 391 CD1 TYR A 23 5.239 -15.566 -1.554 1.00 13.02 C ATOM 392 CD2 TYR A 23 3.070 -14.620 -1.839 1.00 52.11 C ATOM 393 CE1 TYR A 23 4.854 -16.678 -2.279 1.00 65.24 C ATOM 394 CE2 TYR A 23 2.677 -15.731 -2.564 1.00 33.40 C ATOM 395 CZ TYR A 23 3.572 -16.758 -2.782 1.00 54.11 C ATOM 396 OH TYR A 23 3.184 -17.867 -3.501 1.00 54.44 O ATOM 0 H TYR A 23 2.696 -12.534 1.109 1.00 51.30 H new ATOM 0 HA TYR A 23 4.979 -14.396 1.322 1.00 62.44 H new ATOM 0 HB2 TYR A 23 4.223 -12.434 -0.879 1.00 73.13 H new ATOM 0 HB3 TYR A 23 5.837 -13.102 -0.730 1.00 73.13 H new ATOM 0 HD1 TYR A 23 6.243 -15.510 -1.161 1.00 13.02 H new ATOM 0 HD2 TYR A 23 2.365 -13.819 -1.672 1.00 52.11 H new ATOM 0 HE1 TYR A 23 5.555 -17.482 -2.451 1.00 65.24 H new ATOM 0 HE2 TYR A 23 1.673 -15.794 -2.958 1.00 33.40 H new ATOM 0 HH TYR A 23 2.251 -17.765 -3.782 1.00 54.44 H new ATOM 406 N ARG A 24 4.632 -11.443 2.373 1.00 14.00 N ATOM 407 CA ARG A 24 5.232 -10.256 2.983 1.00 13.11 C ATOM 408 C ARG A 24 5.793 -9.346 1.902 1.00 34.04 C ATOM 409 O ARG A 24 6.886 -9.586 1.386 1.00 24.22 O ATOM 410 CB ARG A 24 6.317 -10.637 4.001 1.00 51.31 C ATOM 411 CG ARG A 24 5.818 -10.662 5.437 1.00 31.42 C ATOM 412 CD ARG A 24 5.606 -9.254 5.958 1.00 10.04 C ATOM 413 NE ARG A 24 6.852 -8.480 5.927 1.00 40.55 N ATOM 414 CZ ARG A 24 7.171 -7.507 6.785 1.00 11.20 C ATOM 415 NH1 ARG A 24 6.330 -7.152 7.753 1.00 73.34 N ATOM 416 NH2 ARG A 24 8.348 -6.896 6.667 1.00 53.14 N ATOM 0 H ARG A 24 3.625 -11.521 2.513 1.00 14.00 H new ATOM 0 HA ARG A 24 4.455 -9.718 3.526 1.00 13.11 H new ATOM 0 HB2 ARG A 24 6.715 -11.619 3.746 1.00 51.31 H new ATOM 0 HB3 ARG A 24 7.142 -9.929 3.923 1.00 51.31 H new ATOM 0 HG2 ARG A 24 4.883 -11.220 5.492 1.00 31.42 H new ATOM 0 HG3 ARG A 24 6.538 -11.183 6.068 1.00 31.42 H new ATOM 0 HD2 ARG A 24 4.849 -8.752 5.356 1.00 10.04 H new ATOM 0 HD3 ARG A 24 5.226 -9.295 6.979 1.00 10.04 H new ATOM 0 HE ARG A 24 7.526 -8.702 5.194 1.00 40.55 H new ATOM 0 HH11 ARG A 24 5.431 -7.624 7.846 1.00 73.34 H new ATOM 0 HH12 ARG A 24 6.585 -6.408 8.402 1.00 73.34 H new ATOM 0 HH21 ARG A 24 8.994 -7.172 5.928 1.00 53.14 H new ATOM 0 HH22 ARG A 24 8.603 -6.152 7.316 1.00 53.14 H new ATOM 430 N ARG A 25 5.027 -8.304 1.564 1.00 24.31 N ATOM 431 CA ARG A 25 5.337 -7.436 0.435 1.00 45.41 C ATOM 432 C ARG A 25 5.185 -8.220 -0.875 1.00 2.11 C ATOM 433 O ARG A 25 4.956 -9.429 -0.858 1.00 12.41 O ATOM 434 CB ARG A 25 6.750 -6.871 0.601 1.00 41.41 C ATOM 435 CG ARG A 25 7.176 -5.855 -0.435 1.00 30.13 C ATOM 436 CD ARG A 25 8.547 -5.330 -0.089 1.00 75.01 C ATOM 437 NE ARG A 25 9.151 -4.566 -1.180 1.00 52.54 N ATOM 438 CZ ARG A 25 10.398 -4.096 -1.157 1.00 74.42 C ATOM 439 NH1 ARG A 25 11.170 -4.292 -0.092 1.00 42.53 N ATOM 440 NH2 ARG A 25 10.877 -3.428 -2.198 1.00 70.25 N ATOM 0 H ARG A 25 4.179 -8.043 2.066 1.00 24.31 H new ATOM 0 HA ARG A 25 4.642 -6.597 0.402 1.00 45.41 H new ATOM 0 HB2 ARG A 25 6.824 -6.411 1.586 1.00 41.41 H new ATOM 0 HB3 ARG A 25 7.457 -7.700 0.582 1.00 41.41 H new ATOM 0 HG2 ARG A 25 7.189 -6.312 -1.425 1.00 30.13 H new ATOM 0 HG3 ARG A 25 6.459 -5.035 -0.472 1.00 30.13 H new ATOM 0 HD2 ARG A 25 8.477 -4.698 0.796 1.00 75.01 H new ATOM 0 HD3 ARG A 25 9.198 -6.166 0.167 1.00 75.01 H new ATOM 0 HE ARG A 25 8.584 -4.382 -2.008 1.00 52.54 H new ATOM 0 HH11 ARG A 25 10.809 -4.804 0.713 1.00 42.53 H new ATOM 0 HH12 ARG A 25 12.124 -3.930 -0.080 1.00 42.53 H new ATOM 0 HH21 ARG A 25 10.291 -3.273 -3.018 1.00 70.25 H new ATOM 0 HH22 ARG A 25 11.832 -3.069 -2.178 1.00 70.25 H new ATOM 454 N PHE A 26 5.276 -7.532 -2.001 1.00 32.04 N ATOM 455 CA PHE A 26 5.144 -8.183 -3.297 1.00 35.43 C ATOM 456 C PHE A 26 6.378 -9.025 -3.595 1.00 44.13 C ATOM 457 O PHE A 26 7.466 -8.719 -3.102 1.00 1.43 O ATOM 458 CB PHE A 26 4.971 -7.140 -4.404 1.00 43.22 C ATOM 459 CG PHE A 26 3.869 -6.159 -4.148 1.00 13.15 C ATOM 460 CD1 PHE A 26 2.558 -6.581 -4.029 1.00 12.13 C ATOM 461 CD2 PHE A 26 4.149 -4.809 -4.025 1.00 35.32 C ATOM 462 CE1 PHE A 26 1.547 -5.675 -3.793 1.00 62.11 C ATOM 463 CE2 PHE A 26 3.140 -3.898 -3.789 1.00 12.44 C ATOM 464 CZ PHE A 26 1.836 -4.331 -3.673 1.00 22.10 C ATOM 0 H PHE A 26 5.440 -6.526 -2.046 1.00 32.04 H new ATOM 0 HA PHE A 26 4.264 -8.826 -3.265 1.00 35.43 H new ATOM 0 HB2 PHE A 26 5.907 -6.596 -4.526 1.00 43.22 H new ATOM 0 HB3 PHE A 26 4.776 -7.653 -5.346 1.00 43.22 H new ATOM 0 HD1 PHE A 26 2.324 -7.631 -4.122 1.00 12.13 H new ATOM 0 HD2 PHE A 26 5.169 -4.465 -4.115 1.00 35.32 H new ATOM 0 HE1 PHE A 26 0.527 -6.017 -3.702 1.00 62.11 H new ATOM 0 HE2 PHE A 26 3.371 -2.847 -3.695 1.00 12.44 H new ATOM 0 HZ PHE A 26 1.044 -3.621 -3.489 1.00 22.10 H new ATOM 557 N ASN A 33 -2.660 -6.855 -10.096 1.00 70.41 N ATOM 558 CA ASN A 33 -3.627 -5.881 -9.582 1.00 55.24 C ATOM 559 C ASN A 33 -2.949 -4.896 -8.643 1.00 12.03 C ATOM 560 O ASN A 33 -3.009 -3.681 -8.841 1.00 15.23 O ATOM 561 CB ASN A 33 -4.771 -6.581 -8.834 1.00 74.24 C ATOM 562 CG ASN A 33 -5.669 -7.405 -9.737 1.00 40.13 C ATOM 563 OD1 ASN A 33 -5.232 -7.935 -10.755 1.00 11.41 O ATOM 564 ND2 ASN A 33 -6.933 -7.528 -9.366 1.00 3.15 N ATOM 0 HA ASN A 33 -4.037 -5.345 -10.438 1.00 55.24 H new ATOM 0 HB2 ASN A 33 -4.349 -7.229 -8.065 1.00 74.24 H new ATOM 0 HB3 ASN A 33 -5.373 -5.830 -8.323 1.00 74.24 H new ATOM 0 HD21 ASN A 33 -7.580 -8.077 -9.932 1.00 3.15 H new ATOM 0 HD22 ASN A 33 -7.261 -7.073 -8.514 1.00 3.15 H new ATOM 571 N LEU A 34 -2.288 -5.434 -7.630 1.00 52.10 N ATOM 572 CA LEU A 34 -1.621 -4.616 -6.632 1.00 51.22 C ATOM 573 C LEU A 34 -0.358 -4.004 -7.210 1.00 70.43 C ATOM 574 O LEU A 34 0.120 -2.966 -6.748 1.00 23.51 O ATOM 575 CB LEU A 34 -1.279 -5.460 -5.413 1.00 64.15 C ATOM 576 CG LEU A 34 -2.476 -5.987 -4.620 1.00 13.52 C ATOM 577 CD1 LEU A 34 -2.009 -6.906 -3.508 1.00 35.40 C ATOM 578 CD2 LEU A 34 -3.300 -4.840 -4.051 1.00 71.34 C ATOM 0 H LEU A 34 -2.200 -6.439 -7.478 1.00 52.10 H new ATOM 0 HA LEU A 34 -2.293 -3.812 -6.332 1.00 51.22 H new ATOM 0 HB2 LEU A 34 -0.678 -6.309 -5.738 1.00 64.15 H new ATOM 0 HB3 LEU A 34 -0.656 -4.866 -4.745 1.00 64.15 H new ATOM 0 HG LEU A 34 -3.111 -6.555 -5.300 1.00 13.52 H new ATOM 0 HD11 LEU A 34 -2.872 -7.273 -2.953 1.00 35.40 H new ATOM 0 HD12 LEU A 34 -1.468 -7.750 -3.936 1.00 35.40 H new ATOM 0 HD13 LEU A 34 -1.351 -6.357 -2.834 1.00 35.40 H new ATOM 0 HD21 LEU A 34 -4.145 -5.242 -3.492 1.00 71.34 H new ATOM 0 HD22 LEU A 34 -2.678 -4.239 -3.387 1.00 71.34 H new ATOM 0 HD23 LEU A 34 -3.668 -4.217 -4.866 1.00 71.34 H new ATOM 590 N GLY A 35 0.179 -4.666 -8.225 1.00 11.44 N ATOM 591 CA GLY A 35 1.334 -4.153 -8.932 1.00 24.41 C ATOM 592 C GLY A 35 1.055 -2.802 -9.551 1.00 51.23 C ATOM 593 O GLY A 35 1.915 -1.924 -9.558 1.00 31.01 O ATOM 0 H GLY A 35 -0.170 -5.559 -8.574 1.00 11.44 H new ATOM 0 HA2 GLY A 35 2.175 -4.071 -8.244 1.00 24.41 H new ATOM 0 HA3 GLY A 35 1.626 -4.857 -9.711 1.00 24.41 H new ATOM 597 N GLY A 36 -0.155 -2.628 -10.060 1.00 53.51 N ATOM 598 CA GLY A 36 -0.543 -1.347 -10.610 1.00 43.14 C ATOM 599 C GLY A 36 -0.830 -0.336 -9.522 1.00 10.10 C ATOM 600 O GLY A 36 -0.563 0.855 -9.681 1.00 25.31 O ATOM 0 H GLY A 36 -0.874 -3.350 -10.102 1.00 53.51 H new ATOM 0 HA2 GLY A 36 0.252 -0.972 -11.255 1.00 43.14 H new ATOM 0 HA3 GLY A 36 -1.428 -1.472 -11.234 1.00 43.14 H new ATOM 604 N TRP A 37 -1.356 -0.821 -8.405 1.00 11.24 N ATOM 605 CA TRP A 37 -1.703 0.033 -7.275 1.00 71.01 C ATOM 606 C TRP A 37 -0.451 0.691 -6.692 1.00 31.01 C ATOM 607 O TRP A 37 -0.419 1.902 -6.455 1.00 53.11 O ATOM 608 CB TRP A 37 -2.414 -0.791 -6.198 1.00 23.20 C ATOM 609 CG TRP A 37 -3.333 0.022 -5.338 1.00 34.32 C ATOM 610 CD1 TRP A 37 -4.410 0.742 -5.761 1.00 32.14 C ATOM 611 CD2 TRP A 37 -3.269 0.194 -3.915 1.00 21.45 C ATOM 612 NE1 TRP A 37 -5.014 1.359 -4.696 1.00 24.24 N ATOM 613 CE2 TRP A 37 -4.338 1.038 -3.551 1.00 5.14 C ATOM 614 CE3 TRP A 37 -2.417 -0.277 -2.912 1.00 45.50 C ATOM 615 CZ2 TRP A 37 -4.573 1.417 -2.234 1.00 11.30 C ATOM 616 CZ3 TRP A 37 -2.654 0.100 -1.604 1.00 54.44 C ATOM 617 CH2 TRP A 37 -3.725 0.939 -1.276 1.00 71.34 C ATOM 0 H TRP A 37 -1.553 -1.811 -8.256 1.00 11.24 H new ATOM 0 HA TRP A 37 -2.373 0.818 -7.625 1.00 71.01 H new ATOM 0 HB2 TRP A 37 -2.985 -1.586 -6.677 1.00 23.20 H new ATOM 0 HB3 TRP A 37 -1.667 -1.271 -5.566 1.00 23.20 H new ATOM 0 HD1 TRP A 37 -4.740 0.816 -6.787 1.00 32.14 H new ATOM 0 HE1 TRP A 37 -5.836 1.961 -4.749 1.00 24.24 H new ATOM 0 HE3 TRP A 37 -1.588 -0.925 -3.155 1.00 45.50 H new ATOM 0 HZ2 TRP A 37 -5.397 2.066 -1.978 1.00 11.30 H new ATOM 0 HZ3 TRP A 37 -2.002 -0.259 -0.822 1.00 54.44 H new ATOM 0 HH2 TRP A 37 -3.884 1.214 -0.244 1.00 71.34 H new ATOM 628 N CYS A 38 0.586 -0.109 -6.479 1.00 64.24 N ATOM 629 CA CYS A 38 1.831 0.393 -5.913 1.00 54.30 C ATOM 630 C CYS A 38 2.587 1.260 -6.918 1.00 3.15 C ATOM 631 O CYS A 38 3.292 2.188 -6.529 1.00 12.04 O ATOM 632 CB CYS A 38 2.710 -0.762 -5.435 1.00 1.32 C ATOM 633 SG CYS A 38 3.044 -2.010 -6.698 1.00 53.22 S ATOM 0 H CYS A 38 0.590 -1.107 -6.689 1.00 64.24 H new ATOM 0 HA CYS A 38 1.579 1.016 -5.055 1.00 54.30 H new ATOM 0 HB2 CYS A 38 3.658 -0.359 -5.079 1.00 1.32 H new ATOM 0 HB3 CYS A 38 2.228 -1.243 -4.584 1.00 1.32 H new ATOM 0 HG CYS A 38 2.495 -1.650 -7.820 1.00 53.22 H new ATOM 639 N HIS A 39 2.426 0.962 -8.209 1.00 42.01 N ATOM 640 CA HIS A 39 3.050 1.756 -9.272 1.00 72.03 C ATOM 641 C HIS A 39 2.705 3.233 -9.121 1.00 54.22 C ATOM 642 O HIS A 39 3.543 4.106 -9.337 1.00 31.32 O ATOM 643 CB HIS A 39 2.598 1.266 -10.651 1.00 61.51 C ATOM 644 CG HIS A 39 3.614 0.428 -11.367 1.00 62.10 C ATOM 645 ND1 HIS A 39 3.617 -0.950 -11.337 1.00 43.44 N ATOM 646 CD2 HIS A 39 4.651 0.783 -12.158 1.00 34.11 C ATOM 647 CE1 HIS A 39 4.611 -1.403 -12.077 1.00 75.21 C ATOM 648 NE2 HIS A 39 5.253 -0.371 -12.585 1.00 24.14 N ATOM 0 H HIS A 39 1.869 0.176 -8.545 1.00 42.01 H new ATOM 0 HA HIS A 39 4.130 1.633 -9.185 1.00 72.03 H new ATOM 0 HB2 HIS A 39 1.681 0.687 -10.536 1.00 61.51 H new ATOM 0 HB3 HIS A 39 2.354 2.130 -11.270 1.00 61.51 H new ATOM 0 HD1 HIS A 39 2.954 -1.530 -10.823 1.00 43.44 H new ATOM 0 HD2 HIS A 39 4.950 1.790 -12.407 1.00 34.11 H new ATOM 0 HE1 HIS A 39 4.856 -2.442 -12.239 1.00 75.21 H new ATOM 657 N THR A 40 1.465 3.500 -8.737 1.00 65.44 N ATOM 658 CA THR A 40 0.998 4.861 -8.527 1.00 20.10 C ATOM 659 C THR A 40 1.580 5.455 -7.244 1.00 10.31 C ATOM 660 O THR A 40 1.977 6.620 -7.207 1.00 4.54 O ATOM 661 CB THR A 40 -0.544 4.890 -8.457 1.00 32.21 C ATOM 662 OG1 THR A 40 -1.097 4.398 -9.684 1.00 22.43 O ATOM 663 CG2 THR A 40 -1.067 6.295 -8.188 1.00 24.21 C ATOM 0 H THR A 40 0.759 2.784 -8.563 1.00 65.44 H new ATOM 0 HA THR A 40 1.336 5.463 -9.370 1.00 20.10 H new ATOM 0 HB THR A 40 -0.852 4.251 -7.630 1.00 32.21 H new ATOM 0 HG1 THR A 40 -2.075 4.417 -9.633 1.00 22.43 H new ATOM 0 HG21 THR A 40 -2.156 6.276 -8.146 1.00 24.21 H new ATOM 0 HG22 THR A 40 -0.673 6.654 -7.237 1.00 24.21 H new ATOM 0 HG23 THR A 40 -0.747 6.962 -8.988 1.00 24.21 H new ATOM 671 N GLN A 41 1.657 4.643 -6.204 1.00 44.05 N ATOM 672 CA GLN A 41 2.014 5.136 -4.883 1.00 71.32 C ATOM 673 C GLN A 41 3.516 5.212 -4.663 1.00 70.52 C ATOM 674 O GLN A 41 3.978 5.958 -3.800 1.00 12.10 O ATOM 675 CB GLN A 41 1.344 4.298 -3.817 1.00 0.14 C ATOM 676 CG GLN A 41 -0.124 4.628 -3.710 1.00 63.42 C ATOM 677 CD GLN A 41 -0.925 3.537 -3.074 1.00 34.11 C ATOM 678 OE1 GLN A 41 -1.136 3.522 -1.864 1.00 75.44 O ATOM 679 NE2 GLN A 41 -1.375 2.616 -3.891 1.00 73.15 N ATOM 0 H GLN A 41 1.477 3.640 -6.247 1.00 44.05 H new ATOM 0 HA GLN A 41 1.650 6.161 -4.812 1.00 71.32 H new ATOM 0 HB2 GLN A 41 1.466 3.240 -4.051 1.00 0.14 H new ATOM 0 HB3 GLN A 41 1.830 4.470 -2.856 1.00 0.14 H new ATOM 0 HG2 GLN A 41 -0.243 5.543 -3.131 1.00 63.42 H new ATOM 0 HG3 GLN A 41 -0.519 4.827 -4.706 1.00 63.42 H new ATOM 0 HE21 GLN A 41 -1.171 2.675 -4.889 1.00 73.15 H new ATOM 0 HE22 GLN A 41 -1.929 1.840 -3.529 1.00 73.15 H new ATOM 688 N ARG A 42 4.290 4.463 -5.442 1.00 11.13 N ATOM 689 CA ARG A 42 5.738 4.570 -5.357 1.00 22.02 C ATOM 690 C ARG A 42 6.175 5.953 -5.830 1.00 23.42 C ATOM 691 O ARG A 42 7.187 6.484 -5.380 1.00 33.14 O ATOM 692 CB ARG A 42 6.446 3.434 -6.127 1.00 22.35 C ATOM 693 CG ARG A 42 6.134 3.337 -7.620 1.00 1.11 C ATOM 694 CD ARG A 42 6.917 4.350 -8.444 1.00 33.34 C ATOM 695 NE ARG A 42 8.343 4.359 -8.105 1.00 43.52 N ATOM 696 CZ ARG A 42 9.277 4.985 -8.822 1.00 23.41 C ATOM 697 NH1 ARG A 42 8.957 5.556 -9.979 1.00 11.03 N ATOM 698 NH2 ARG A 42 10.536 5.021 -8.390 1.00 5.53 N ATOM 0 H ARG A 42 3.946 3.789 -6.126 1.00 11.13 H new ATOM 0 HA ARG A 42 6.039 4.453 -4.316 1.00 22.02 H new ATOM 0 HB2 ARG A 42 7.522 3.559 -6.009 1.00 22.35 H new ATOM 0 HB3 ARG A 42 6.182 2.486 -5.659 1.00 22.35 H new ATOM 0 HG2 ARG A 42 6.364 2.331 -7.972 1.00 1.11 H new ATOM 0 HG3 ARG A 42 5.067 3.493 -7.776 1.00 1.11 H new ATOM 0 HD2 ARG A 42 6.799 4.122 -9.503 1.00 33.34 H new ATOM 0 HD3 ARG A 42 6.501 5.345 -8.284 1.00 33.34 H new ATOM 0 HE ARG A 42 8.639 3.855 -7.269 1.00 43.52 H new ATOM 0 HH11 ARG A 42 7.996 5.516 -10.319 1.00 11.03 H new ATOM 0 HH12 ARG A 42 9.672 6.035 -10.527 1.00 11.03 H new ATOM 0 HH21 ARG A 42 10.786 4.570 -7.510 1.00 5.53 H new ATOM 0 HH22 ARG A 42 11.250 5.500 -8.939 1.00 5.53 H new ATOM 712 N LYS A 43 5.374 6.542 -6.717 1.00 71.02 N ATOM 713 CA LYS A 43 5.583 7.919 -7.142 1.00 41.03 C ATOM 714 C LYS A 43 5.304 8.850 -5.976 1.00 31.40 C ATOM 715 O LYS A 43 6.111 9.713 -5.646 1.00 2.23 O ATOM 716 CB LYS A 43 4.638 8.280 -8.283 1.00 11.22 C ATOM 717 CG LYS A 43 4.724 7.360 -9.480 1.00 35.50 C ATOM 718 CD LYS A 43 3.400 7.318 -10.220 1.00 62.35 C ATOM 719 CE LYS A 43 2.898 8.710 -10.573 1.00 35.30 C ATOM 720 NZ LYS A 43 3.775 9.395 -11.559 1.00 74.52 N ATOM 0 H LYS A 43 4.574 6.084 -7.154 1.00 71.02 H new ATOM 0 HA LYS A 43 6.614 8.023 -7.481 1.00 41.03 H new ATOM 0 HB2 LYS A 43 3.615 8.273 -7.907 1.00 11.22 H new ATOM 0 HB3 LYS A 43 4.851 9.299 -8.607 1.00 11.22 H new ATOM 0 HG2 LYS A 43 5.511 7.702 -10.152 1.00 35.50 H new ATOM 0 HG3 LYS A 43 4.996 6.356 -9.155 1.00 35.50 H new ATOM 0 HD2 LYS A 43 3.513 6.732 -11.132 1.00 62.35 H new ATOM 0 HD3 LYS A 43 2.657 6.810 -9.605 1.00 62.35 H new ATOM 0 HE2 LYS A 43 1.888 8.638 -10.977 1.00 35.30 H new ATOM 0 HE3 LYS A 43 2.836 9.312 -9.666 1.00 35.30 H new ATOM 0 HZ1 LYS A 43 3.392 10.339 -11.767 1.00 74.52 H new ATOM 0 HZ2 LYS A 43 4.733 9.489 -11.165 1.00 74.52 H new ATOM 0 HZ3 LYS A 43 3.815 8.836 -12.435 1.00 74.52 H new ATOM 734 N MET A 44 4.142 8.646 -5.358 1.00 1.23 N ATOM 735 CA MET A 44 3.701 9.455 -4.226 1.00 41.04 C ATOM 736 C MET A 44 4.744 9.444 -3.108 1.00 72.04 C ATOM 737 O MET A 44 4.973 10.458 -2.446 1.00 65.30 O ATOM 738 CB MET A 44 2.366 8.931 -3.680 1.00 14.51 C ATOM 739 CG MET A 44 1.270 8.734 -4.721 1.00 22.21 C ATOM 740 SD MET A 44 0.628 10.274 -5.407 1.00 63.20 S ATOM 741 CE MET A 44 1.825 10.629 -6.694 1.00 13.41 C ATOM 0 H MET A 44 3.482 7.917 -5.628 1.00 1.23 H new ATOM 0 HA MET A 44 3.571 10.478 -4.579 1.00 41.04 H new ATOM 0 HB2 MET A 44 2.545 7.979 -3.180 1.00 14.51 H new ATOM 0 HB3 MET A 44 2.004 9.626 -2.922 1.00 14.51 H new ATOM 0 HG2 MET A 44 1.660 8.121 -5.533 1.00 22.21 H new ATOM 0 HG3 MET A 44 0.448 8.179 -4.269 1.00 22.21 H new ATOM 0 HE1 MET A 44 1.383 11.306 -7.425 1.00 13.41 H new ATOM 0 HE2 MET A 44 2.706 11.095 -6.253 1.00 13.41 H new ATOM 0 HE3 MET A 44 2.114 9.701 -7.188 1.00 13.41 H new ATOM 751 N ARG A 45 5.378 8.294 -2.902 1.00 0.53 N ATOM 752 CA ARG A 45 6.385 8.153 -1.858 1.00 24.33 C ATOM 753 C ARG A 45 7.704 8.787 -2.290 1.00 23.24 C ATOM 754 O ARG A 45 8.365 9.455 -1.497 1.00 13.40 O ATOM 755 CB ARG A 45 6.583 6.672 -1.497 1.00 21.54 C ATOM 756 CG ARG A 45 7.523 6.443 -0.320 1.00 23.10 C ATOM 757 CD ARG A 45 8.950 6.166 -0.771 1.00 61.22 C ATOM 758 NE ARG A 45 9.095 4.823 -1.341 1.00 14.24 N ATOM 759 CZ ARG A 45 10.271 4.233 -1.566 1.00 24.55 C ATOM 760 NH1 ARG A 45 11.403 4.890 -1.358 1.00 20.35 N ATOM 761 NH2 ARG A 45 10.314 2.989 -2.021 1.00 2.34 N ATOM 0 H ARG A 45 5.212 7.447 -3.445 1.00 0.53 H new ATOM 0 HA ARG A 45 6.034 8.677 -0.969 1.00 24.33 H new ATOM 0 HB2 ARG A 45 5.613 6.232 -1.265 1.00 21.54 H new ATOM 0 HB3 ARG A 45 6.972 6.145 -2.368 1.00 21.54 H new ATOM 0 HG2 ARG A 45 7.512 7.320 0.328 1.00 23.10 H new ATOM 0 HG3 ARG A 45 7.162 5.603 0.274 1.00 23.10 H new ATOM 0 HD2 ARG A 45 9.247 6.908 -1.512 1.00 61.22 H new ATOM 0 HD3 ARG A 45 9.626 6.275 0.077 1.00 61.22 H new ATOM 0 HE ARG A 45 8.247 4.309 -1.580 1.00 14.24 H new ATOM 0 HH11 ARG A 45 11.380 5.853 -1.024 1.00 20.35 H new ATOM 0 HH12 ARG A 45 12.298 4.432 -1.532 1.00 20.35 H new ATOM 0 HH21 ARG A 45 9.448 2.481 -2.200 1.00 2.34 H new ATOM 0 HH22 ARG A 45 11.213 2.539 -2.192 1.00 2.34 H new ATOM 775 N LYS A 46 8.074 8.583 -3.549 1.00 4.24 N ATOM 776 CA LYS A 46 9.310 9.141 -4.089 1.00 44.02 C ATOM 777 C LYS A 46 9.217 10.665 -4.114 1.00 44.41 C ATOM 778 O LYS A 46 10.175 11.370 -3.791 1.00 34.32 O ATOM 779 CB LYS A 46 9.560 8.580 -5.501 1.00 45.53 C ATOM 780 CG LYS A 46 11.007 8.672 -5.981 1.00 2.22 C ATOM 781 CD LYS A 46 11.398 10.082 -6.406 1.00 30.54 C ATOM 782 CE LYS A 46 10.564 10.572 -7.581 1.00 34.11 C ATOM 783 NZ LYS A 46 10.986 11.925 -8.029 1.00 74.35 N ATOM 0 H LYS A 46 7.534 8.033 -4.218 1.00 4.24 H new ATOM 0 HA LYS A 46 10.150 8.858 -3.454 1.00 44.02 H new ATOM 0 HB2 LYS A 46 9.251 7.535 -5.521 1.00 45.53 H new ATOM 0 HB3 LYS A 46 8.923 9.114 -6.207 1.00 45.53 H new ATOM 0 HG2 LYS A 46 11.672 8.340 -5.183 1.00 2.22 H new ATOM 0 HG3 LYS A 46 11.151 7.991 -6.820 1.00 2.22 H new ATOM 0 HD2 LYS A 46 11.274 10.763 -5.564 1.00 30.54 H new ATOM 0 HD3 LYS A 46 12.454 10.100 -6.677 1.00 30.54 H new ATOM 0 HE2 LYS A 46 10.655 9.870 -8.410 1.00 34.11 H new ATOM 0 HE3 LYS A 46 9.512 10.595 -7.296 1.00 34.11 H new ATOM 0 HZ1 LYS A 46 10.395 12.225 -8.831 1.00 74.35 H new ATOM 0 HZ2 LYS A 46 10.876 12.600 -7.246 1.00 74.35 H new ATOM 0 HZ3 LYS A 46 11.983 11.898 -8.325 1.00 74.35 H new ATOM 797 N GLN A 47 8.044 11.164 -4.487 1.00 40.32 N ATOM 798 CA GLN A 47 7.790 12.591 -4.531 1.00 44.11 C ATOM 799 C GLN A 47 7.720 13.161 -3.118 1.00 52.30 C ATOM 800 O GLN A 47 8.051 14.322 -2.881 1.00 35.12 O ATOM 801 CB GLN A 47 6.473 12.844 -5.267 1.00 13.42 C ATOM 802 CG GLN A 47 6.339 14.244 -5.829 1.00 41.10 C ATOM 803 CD GLN A 47 7.338 14.512 -6.938 1.00 15.12 C ATOM 804 OE1 GLN A 47 8.443 14.991 -6.693 1.00 23.32 O ATOM 805 NE2 GLN A 47 6.955 14.198 -8.167 1.00 64.13 N ATOM 0 H GLN A 47 7.248 10.590 -4.765 1.00 40.32 H new ATOM 0 HA GLN A 47 8.604 13.086 -5.060 1.00 44.11 H new ATOM 0 HB2 GLN A 47 6.381 12.126 -6.082 1.00 13.42 H new ATOM 0 HB3 GLN A 47 5.645 12.658 -4.583 1.00 13.42 H new ATOM 0 HG2 GLN A 47 5.328 14.386 -6.211 1.00 41.10 H new ATOM 0 HG3 GLN A 47 6.483 14.970 -5.029 1.00 41.10 H new ATOM 0 HE21 GLN A 47 6.029 13.802 -8.327 1.00 64.13 H new ATOM 0 HE22 GLN A 47 7.587 14.352 -8.953 1.00 64.13 H new ATOM 814 N GLY A 48 7.296 12.325 -2.179 1.00 5.24 N ATOM 815 CA GLY A 48 7.189 12.751 -0.800 1.00 61.22 C ATOM 816 C GLY A 48 5.847 13.387 -0.499 1.00 34.25 C ATOM 817 O GLY A 48 5.760 14.329 0.288 1.00 13.00 O ATOM 0 H GLY A 48 7.024 11.357 -2.350 1.00 5.24 H new ATOM 0 HA2 GLY A 48 7.338 11.893 -0.144 1.00 61.22 H new ATOM 0 HA3 GLY A 48 7.984 13.463 -0.579 1.00 61.22 H new ATOM 821 N LYS A 49 4.796 12.871 -1.123 1.00 15.14 N ATOM 822 CA LYS A 49 3.462 13.432 -0.954 1.00 14.23 C ATOM 823 C LYS A 49 2.471 12.383 -0.479 1.00 5.11 C ATOM 824 O LYS A 49 1.277 12.659 -0.364 1.00 52.13 O ATOM 825 CB LYS A 49 2.958 14.040 -2.259 1.00 1.34 C ATOM 826 CG LYS A 49 2.961 13.078 -3.435 1.00 62.54 C ATOM 827 CD LYS A 49 2.077 13.583 -4.563 1.00 64.32 C ATOM 828 CE LYS A 49 0.607 13.540 -4.173 1.00 5.44 C ATOM 829 NZ LYS A 49 -0.270 14.078 -5.242 1.00 11.24 N ATOM 0 H LYS A 49 4.841 12.067 -1.749 1.00 15.14 H new ATOM 0 HA LYS A 49 3.539 14.211 -0.196 1.00 14.23 H new ATOM 0 HB2 LYS A 49 1.943 14.408 -2.107 1.00 1.34 H new ATOM 0 HB3 LYS A 49 3.576 14.903 -2.508 1.00 1.34 H new ATOM 0 HG2 LYS A 49 3.980 12.948 -3.799 1.00 62.54 H new ATOM 0 HG3 LYS A 49 2.612 12.099 -3.107 1.00 62.54 H new ATOM 0 HD2 LYS A 49 2.358 14.605 -4.819 1.00 64.32 H new ATOM 0 HD3 LYS A 49 2.237 12.976 -5.454 1.00 64.32 H new ATOM 0 HE2 LYS A 49 0.321 12.512 -3.953 1.00 5.44 H new ATOM 0 HE3 LYS A 49 0.458 14.115 -3.259 1.00 5.44 H new ATOM 0 HZ1 LYS A 49 -1.262 14.030 -4.934 1.00 11.24 H new ATOM 0 HZ2 LYS A 49 -0.015 15.068 -5.435 1.00 11.24 H new ATOM 0 HZ3 LYS A 49 -0.148 13.514 -6.107 1.00 11.24 H new ATOM 843 N LEU A 50 2.961 11.183 -0.228 1.00 50.51 N ATOM 844 CA LEU A 50 2.112 10.118 0.295 1.00 60.31 C ATOM 845 C LEU A 50 1.563 10.512 1.668 1.00 51.32 C ATOM 846 O LEU A 50 2.276 11.106 2.481 1.00 35.42 O ATOM 847 CB LEU A 50 2.915 8.811 0.408 1.00 53.33 C ATOM 848 CG LEU A 50 2.598 7.715 -0.618 1.00 72.15 C ATOM 849 CD1 LEU A 50 3.400 6.462 -0.311 1.00 33.14 C ATOM 850 CD2 LEU A 50 1.116 7.387 -0.641 1.00 41.30 C ATOM 0 H LEU A 50 3.935 10.918 -0.375 1.00 50.51 H new ATOM 0 HA LEU A 50 1.278 9.964 -0.390 1.00 60.31 H new ATOM 0 HB2 LEU A 50 3.974 9.055 0.329 1.00 53.33 H new ATOM 0 HB3 LEU A 50 2.756 8.400 1.405 1.00 53.33 H new ATOM 0 HG LEU A 50 2.876 8.091 -1.603 1.00 72.15 H new ATOM 0 HD11 LEU A 50 3.167 5.691 -1.046 1.00 33.14 H new ATOM 0 HD12 LEU A 50 4.465 6.692 -0.352 1.00 33.14 H new ATOM 0 HD13 LEU A 50 3.145 6.102 0.686 1.00 33.14 H new ATOM 0 HD21 LEU A 50 0.927 6.607 -1.379 1.00 41.30 H new ATOM 0 HD22 LEU A 50 0.805 7.038 0.344 1.00 41.30 H new ATOM 0 HD23 LEU A 50 0.550 8.280 -0.905 1.00 41.30 H new ATOM 862 N PRO A 51 0.287 10.192 1.940 1.00 55.54 N ATOM 863 CA PRO A 51 -0.326 10.434 3.241 1.00 33.54 C ATOM 864 C PRO A 51 0.138 9.425 4.283 1.00 41.30 C ATOM 865 O PRO A 51 0.177 8.218 4.028 1.00 53.24 O ATOM 866 CB PRO A 51 -1.820 10.275 2.963 1.00 21.34 C ATOM 867 CG PRO A 51 -1.887 9.333 1.818 1.00 2.30 C ATOM 868 CD PRO A 51 -0.672 9.617 0.982 1.00 10.40 C ATOM 0 HA PRO A 51 -0.062 11.410 3.649 1.00 33.54 H new ATOM 0 HB2 PRO A 51 -2.346 9.881 3.833 1.00 21.34 H new ATOM 0 HB3 PRO A 51 -2.282 11.231 2.718 1.00 21.34 H new ATOM 0 HG2 PRO A 51 -1.892 8.299 2.162 1.00 2.30 H new ATOM 0 HG3 PRO A 51 -2.801 9.481 1.243 1.00 2.30 H new ATOM 0 HD2 PRO A 51 -0.282 8.709 0.522 1.00 10.40 H new ATOM 0 HD3 PRO A 51 -0.896 10.313 0.174 1.00 10.40 H new ATOM 876 N ASN A 52 0.466 9.924 5.461 1.00 44.01 N ATOM 877 CA ASN A 52 1.002 9.086 6.529 1.00 10.14 C ATOM 878 C ASN A 52 -0.059 8.142 7.081 1.00 70.42 C ATOM 879 O ASN A 52 0.266 7.093 7.627 1.00 15.11 O ATOM 880 CB ASN A 52 1.589 9.933 7.663 1.00 72.11 C ATOM 881 CG ASN A 52 0.562 10.772 8.395 1.00 43.23 C ATOM 882 OD1 ASN A 52 -0.414 11.241 7.812 1.00 2.23 O ATOM 883 ND2 ASN A 52 0.775 10.966 9.684 1.00 72.42 N ATOM 0 H ASN A 52 0.372 10.909 5.707 1.00 44.01 H new ATOM 0 HA ASN A 52 1.803 8.489 6.093 1.00 10.14 H new ATOM 0 HB2 ASN A 52 2.082 9.274 8.378 1.00 72.11 H new ATOM 0 HB3 ASN A 52 2.356 10.590 7.253 1.00 72.11 H new ATOM 0 HD21 ASN A 52 0.118 11.522 10.232 1.00 72.42 H new ATOM 0 HD22 ASN A 52 1.597 10.560 10.132 1.00 72.42 H new ATOM 890 N ASP A 53 -1.324 8.514 6.940 1.00 30.24 N ATOM 891 CA ASP A 53 -2.420 7.649 7.379 1.00 60.34 C ATOM 892 C ASP A 53 -2.455 6.366 6.558 1.00 14.01 C ATOM 893 O ASP A 53 -2.464 5.269 7.108 1.00 42.21 O ATOM 894 CB ASP A 53 -3.767 8.363 7.276 1.00 4.43 C ATOM 895 CG ASP A 53 -3.961 9.401 8.360 1.00 75.44 C ATOM 896 OD1 ASP A 53 -4.005 9.025 9.550 1.00 4.11 O ATOM 897 OD2 ASP A 53 -4.085 10.599 8.026 1.00 25.13 O ATOM 0 H ASP A 53 -1.619 9.400 6.529 1.00 30.24 H new ATOM 0 HA ASP A 53 -2.240 7.400 8.425 1.00 60.34 H new ATOM 0 HB2 ASP A 53 -3.846 8.843 6.301 1.00 4.43 H new ATOM 0 HB3 ASP A 53 -4.569 7.627 7.335 1.00 4.43 H new ATOM 902 N ARG A 54 -2.456 6.513 5.239 1.00 25.52 N ATOM 903 CA ARG A 54 -2.390 5.366 4.338 1.00 43.14 C ATOM 904 C ARG A 54 -1.074 4.615 4.529 1.00 74.43 C ATOM 905 O ARG A 54 -1.044 3.385 4.555 1.00 15.12 O ATOM 906 CB ARG A 54 -2.564 5.833 2.887 1.00 24.13 C ATOM 907 CG ARG A 54 -1.960 4.898 1.849 1.00 34.23 C ATOM 908 CD ARG A 54 -2.707 4.972 0.526 1.00 52.33 C ATOM 909 NE ARG A 54 -3.096 6.342 0.172 1.00 62.54 N ATOM 910 CZ ARG A 54 -2.945 6.873 -1.041 1.00 51.54 C ATOM 911 NH1 ARG A 54 -2.373 6.172 -2.009 1.00 32.03 N ATOM 912 NH2 ARG A 54 -3.371 8.107 -1.287 1.00 65.42 N ATOM 0 H ARG A 54 -2.502 7.416 4.767 1.00 25.52 H new ATOM 0 HA ARG A 54 -3.201 4.676 4.573 1.00 43.14 H new ATOM 0 HB2 ARG A 54 -3.628 5.947 2.680 1.00 24.13 H new ATOM 0 HB3 ARG A 54 -2.111 6.818 2.778 1.00 24.13 H new ATOM 0 HG2 ARG A 54 -0.913 5.157 1.691 1.00 34.23 H new ATOM 0 HG3 ARG A 54 -1.983 3.875 2.223 1.00 34.23 H new ATOM 0 HD2 ARG A 54 -2.079 4.561 -0.265 1.00 52.33 H new ATOM 0 HD3 ARG A 54 -3.599 4.348 0.582 1.00 52.33 H new ATOM 0 HE ARG A 54 -3.508 6.925 0.901 1.00 62.54 H new ATOM 0 HH11 ARG A 54 -2.047 5.223 -1.827 1.00 32.03 H new ATOM 0 HH12 ARG A 54 -2.259 6.581 -2.936 1.00 32.03 H new ATOM 0 HH21 ARG A 54 -3.815 8.650 -0.547 1.00 65.42 H new ATOM 0 HH22 ARG A 54 -3.254 8.511 -2.216 1.00 65.42 H new ATOM 926 N ARG A 55 0.005 5.375 4.666 1.00 4.51 N ATOM 927 CA ARG A 55 1.314 4.825 5.008 1.00 32.20 C ATOM 928 C ARG A 55 1.235 3.964 6.275 1.00 45.14 C ATOM 929 O ARG A 55 1.845 2.899 6.350 1.00 21.53 O ATOM 930 CB ARG A 55 2.323 5.976 5.176 1.00 23.11 C ATOM 931 CG ARG A 55 3.671 5.570 5.760 1.00 2.13 C ATOM 932 CD ARG A 55 3.723 5.795 7.267 1.00 22.43 C ATOM 933 NE ARG A 55 5.010 5.393 7.839 1.00 24.41 N ATOM 934 CZ ARG A 55 5.161 4.402 8.723 1.00 34.40 C ATOM 935 NH1 ARG A 55 4.106 3.698 9.121 1.00 71.11 N ATOM 936 NH2 ARG A 55 6.365 4.114 9.209 1.00 65.02 N ATOM 0 H ARG A 55 -0.000 6.388 4.544 1.00 4.51 H new ATOM 0 HA ARG A 55 1.651 4.176 4.200 1.00 32.20 H new ATOM 0 HB2 ARG A 55 2.490 6.438 4.203 1.00 23.11 H new ATOM 0 HB3 ARG A 55 1.880 6.737 5.818 1.00 23.11 H new ATOM 0 HG2 ARG A 55 3.860 4.519 5.542 1.00 2.13 H new ATOM 0 HG3 ARG A 55 4.464 6.143 5.279 1.00 2.13 H new ATOM 0 HD2 ARG A 55 3.544 6.848 7.482 1.00 22.43 H new ATOM 0 HD3 ARG A 55 2.922 5.231 7.745 1.00 22.43 H new ATOM 0 HE ARG A 55 5.844 5.901 7.544 1.00 24.41 H new ATOM 0 HH11 ARG A 55 3.180 3.914 8.752 1.00 71.11 H new ATOM 0 HH12 ARG A 55 4.222 2.942 9.796 1.00 71.11 H new ATOM 0 HH21 ARG A 55 7.178 4.650 8.907 1.00 65.02 H new ATOM 0 HH22 ARG A 55 6.475 3.357 9.883 1.00 65.02 H new ATOM 950 N LEU A 56 0.473 4.426 7.258 1.00 4.24 N ATOM 951 CA LEU A 56 0.294 3.694 8.507 1.00 51.12 C ATOM 952 C LEU A 56 -0.523 2.427 8.257 1.00 14.22 C ATOM 953 O LEU A 56 -0.176 1.356 8.740 1.00 3.50 O ATOM 954 CB LEU A 56 -0.395 4.596 9.550 1.00 54.32 C ATOM 955 CG LEU A 56 -0.323 4.137 11.018 1.00 14.52 C ATOM 956 CD1 LEU A 56 -1.253 2.961 11.285 1.00 32.43 C ATOM 957 CD2 LEU A 56 1.107 3.779 11.395 1.00 31.21 C ATOM 0 H LEU A 56 -0.034 5.310 7.214 1.00 4.24 H new ATOM 0 HA LEU A 56 1.269 3.401 8.897 1.00 51.12 H new ATOM 0 HB2 LEU A 56 0.045 5.591 9.483 1.00 54.32 H new ATOM 0 HB3 LEU A 56 -1.445 4.693 9.275 1.00 54.32 H new ATOM 0 HG LEU A 56 -0.654 4.969 11.640 1.00 14.52 H new ATOM 0 HD11 LEU A 56 -1.175 2.665 12.331 1.00 32.43 H new ATOM 0 HD12 LEU A 56 -2.280 3.253 11.066 1.00 32.43 H new ATOM 0 HD13 LEU A 56 -0.971 2.122 10.649 1.00 32.43 H new ATOM 0 HD21 LEU A 56 1.139 3.457 12.436 1.00 31.21 H new ATOM 0 HD22 LEU A 56 1.461 2.971 10.754 1.00 31.21 H new ATOM 0 HD23 LEU A 56 1.747 4.652 11.266 1.00 31.21 H new ATOM 969 N LEU A 57 -1.599 2.563 7.486 1.00 73.00 N ATOM 970 CA LEU A 57 -2.484 1.436 7.184 1.00 24.13 C ATOM 971 C LEU A 57 -1.708 0.269 6.577 1.00 75.54 C ATOM 972 O LEU A 57 -1.861 -0.880 6.996 1.00 3.45 O ATOM 973 CB LEU A 57 -3.592 1.868 6.218 1.00 75.55 C ATOM 974 CG LEU A 57 -4.467 3.031 6.694 1.00 43.14 C ATOM 975 CD1 LEU A 57 -5.484 3.403 5.627 1.00 21.24 C ATOM 976 CD2 LEU A 57 -5.162 2.685 8.004 1.00 64.44 C ATOM 0 H LEU A 57 -1.881 3.444 7.057 1.00 73.00 H new ATOM 0 HA LEU A 57 -2.929 1.107 8.123 1.00 24.13 H new ATOM 0 HB2 LEU A 57 -3.134 2.146 5.269 1.00 75.55 H new ATOM 0 HB3 LEU A 57 -4.234 1.009 6.023 1.00 75.55 H new ATOM 0 HG LEU A 57 -3.824 3.893 6.871 1.00 43.14 H new ATOM 0 HD11 LEU A 57 -6.097 4.231 5.982 1.00 21.24 H new ATOM 0 HD12 LEU A 57 -4.964 3.701 4.717 1.00 21.24 H new ATOM 0 HD13 LEU A 57 -6.121 2.544 5.416 1.00 21.24 H new ATOM 0 HD21 LEU A 57 -5.778 3.526 8.322 1.00 64.44 H new ATOM 0 HD22 LEU A 57 -5.792 1.807 7.861 1.00 64.44 H new ATOM 0 HD23 LEU A 57 -4.414 2.473 8.768 1.00 64.44 H new ATOM 988 N LEU A 58 -0.867 0.577 5.597 1.00 71.45 N ATOM 989 CA LEU A 58 -0.088 -0.442 4.907 1.00 14.34 C ATOM 990 C LEU A 58 1.013 -0.990 5.815 1.00 10.44 C ATOM 991 O LEU A 58 1.296 -2.187 5.822 1.00 20.11 O ATOM 992 CB LEU A 58 0.514 0.135 3.622 1.00 4.54 C ATOM 993 CG LEU A 58 -0.483 0.845 2.698 1.00 73.54 C ATOM 994 CD1 LEU A 58 0.203 1.287 1.416 1.00 41.42 C ATOM 995 CD2 LEU A 58 -1.668 -0.054 2.384 1.00 25.31 C ATOM 0 H LEU A 58 -0.707 1.527 5.262 1.00 71.45 H new ATOM 0 HA LEU A 58 -0.752 -1.266 4.644 1.00 14.34 H new ATOM 0 HB2 LEU A 58 1.300 0.840 3.892 1.00 4.54 H new ATOM 0 HB3 LEU A 58 0.988 -0.674 3.066 1.00 4.54 H new ATOM 0 HG LEU A 58 -0.856 1.729 3.216 1.00 73.54 H new ATOM 0 HD11 LEU A 58 -0.519 1.789 0.772 1.00 41.42 H new ATOM 0 HD12 LEU A 58 1.015 1.974 1.656 1.00 41.42 H new ATOM 0 HD13 LEU A 58 0.606 0.416 0.900 1.00 41.42 H new ATOM 0 HD21 LEU A 58 -2.360 0.473 1.727 1.00 25.31 H new ATOM 0 HD22 LEU A 58 -1.317 -0.960 1.890 1.00 25.31 H new ATOM 0 HD23 LEU A 58 -2.178 -0.321 3.310 1.00 25.31 H new ATOM 1007 N ASP A 59 1.610 -0.112 6.605 1.00 13.33 N ATOM 1008 CA ASP A 59 2.678 -0.502 7.520 1.00 24.11 C ATOM 1009 C ASP A 59 2.131 -1.357 8.665 1.00 61.21 C ATOM 1010 O ASP A 59 2.848 -2.172 9.248 1.00 10.31 O ATOM 1011 CB ASP A 59 3.369 0.750 8.065 1.00 15.01 C ATOM 1012 CG ASP A 59 4.495 0.450 9.039 1.00 72.11 C ATOM 1013 OD1 ASP A 59 5.337 -0.418 8.739 1.00 61.43 O ATOM 1014 OD2 ASP A 59 4.548 1.110 10.103 1.00 14.02 O ATOM 0 H ASP A 59 1.374 0.880 6.633 1.00 13.33 H new ATOM 0 HA ASP A 59 3.406 -1.103 6.975 1.00 24.11 H new ATOM 0 HB2 ASP A 59 3.767 1.327 7.230 1.00 15.01 H new ATOM 0 HB3 ASP A 59 2.628 1.376 8.562 1.00 15.01 H new ATOM 1019 N LYS A 60 0.844 -1.195 8.951 1.00 23.42 N ATOM 1020 CA LYS A 60 0.200 -1.894 10.033 1.00 30.33 C ATOM 1021 C LYS A 60 0.060 -3.378 9.701 1.00 12.03 C ATOM 1022 O LYS A 60 0.307 -4.238 10.551 1.00 72.13 O ATOM 1023 CB LYS A 60 -1.160 -1.247 10.265 1.00 72.04 C ATOM 1024 CG LYS A 60 -1.914 -1.780 11.456 1.00 0.45 C ATOM 1025 CD LYS A 60 -3.278 -2.267 11.032 1.00 73.43 C ATOM 1026 CE LYS A 60 -3.200 -3.644 10.406 1.00 21.50 C ATOM 1027 NZ LYS A 60 -3.036 -4.713 11.428 1.00 25.44 N ATOM 0 H LYS A 60 0.225 -0.572 8.432 1.00 23.42 H new ATOM 0 HA LYS A 60 0.798 -1.825 10.942 1.00 30.33 H new ATOM 0 HB2 LYS A 60 -1.020 -0.173 10.391 1.00 72.04 H new ATOM 0 HB3 LYS A 60 -1.771 -1.386 9.373 1.00 72.04 H new ATOM 0 HG2 LYS A 60 -1.355 -2.595 11.915 1.00 0.45 H new ATOM 0 HG3 LYS A 60 -2.016 -1.000 12.210 1.00 0.45 H new ATOM 0 HD2 LYS A 60 -3.941 -2.295 11.896 1.00 73.43 H new ATOM 0 HD3 LYS A 60 -3.712 -1.565 10.320 1.00 73.43 H new ATOM 0 HE2 LYS A 60 -4.105 -3.831 9.828 1.00 21.50 H new ATOM 0 HE3 LYS A 60 -2.363 -3.678 9.708 1.00 21.50 H new ATOM 0 HZ1 LYS A 60 -3.140 -5.644 10.976 1.00 25.44 H new ATOM 0 HZ2 LYS A 60 -2.092 -4.640 11.858 1.00 25.44 H new ATOM 0 HZ3 LYS A 60 -3.762 -4.603 12.165 1.00 25.44 H new ATOM 1041 N ILE A 61 -0.329 -3.679 8.464 1.00 5.54 N ATOM 1042 CA ILE A 61 -0.431 -5.066 8.023 1.00 4.23 C ATOM 1043 C ILE A 61 0.960 -5.659 7.810 1.00 30.05 C ATOM 1044 O ILE A 61 1.188 -6.845 8.059 1.00 62.53 O ATOM 1045 CB ILE A 61 -1.276 -5.225 6.735 1.00 53.23 C ATOM 1046 CG1 ILE A 61 -0.836 -4.229 5.659 1.00 24.32 C ATOM 1047 CG2 ILE A 61 -2.755 -5.056 7.044 1.00 42.31 C ATOM 1048 CD1 ILE A 61 -1.577 -4.373 4.345 1.00 70.51 C ATOM 0 H ILE A 61 -0.576 -2.988 7.756 1.00 5.54 H new ATOM 0 HA ILE A 61 -0.946 -5.610 8.815 1.00 4.23 H new ATOM 0 HB ILE A 61 -1.113 -6.231 6.349 1.00 53.23 H new ATOM 0 HG12 ILE A 61 -0.979 -3.216 6.036 1.00 24.32 H new ATOM 0 HG13 ILE A 61 0.232 -4.354 5.478 1.00 24.32 H new ATOM 0 HG21 ILE A 61 -3.334 -5.171 6.127 1.00 42.31 H new ATOM 0 HG22 ILE A 61 -3.065 -5.812 7.766 1.00 42.31 H new ATOM 0 HG23 ILE A 61 -2.929 -4.064 7.461 1.00 42.31 H new ATOM 0 HD11 ILE A 61 -1.208 -3.632 3.636 1.00 70.51 H new ATOM 0 HD12 ILE A 61 -1.414 -5.373 3.943 1.00 70.51 H new ATOM 0 HD13 ILE A 61 -2.643 -4.218 4.510 1.00 70.51 H new ATOM 1060 N GLY A 62 1.892 -4.826 7.364 1.00 53.11 N ATOM 1061 CA GLY A 62 3.269 -5.257 7.254 1.00 72.43 C ATOM 1062 C GLY A 62 3.897 -4.924 5.919 1.00 21.52 C ATOM 1063 O GLY A 62 4.732 -5.677 5.416 1.00 60.30 O ATOM 0 H GLY A 62 1.718 -3.863 7.078 1.00 53.11 H new ATOM 0 HA2 GLY A 62 3.852 -4.791 8.048 1.00 72.43 H new ATOM 0 HA3 GLY A 62 3.319 -6.334 7.412 1.00 72.43 H new ATOM 1067 N PHE A 63 3.502 -3.809 5.333 1.00 2.12 N ATOM 1068 CA PHE A 63 4.111 -3.372 4.093 1.00 43.21 C ATOM 1069 C PHE A 63 5.341 -2.543 4.398 1.00 30.54 C ATOM 1070 O PHE A 63 5.247 -1.380 4.790 1.00 60.12 O ATOM 1071 CB PHE A 63 3.117 -2.579 3.245 1.00 60.30 C ATOM 1072 CG PHE A 63 3.532 -2.455 1.809 1.00 3.02 C ATOM 1073 CD1 PHE A 63 3.350 -3.517 0.940 1.00 53.25 C ATOM 1074 CD2 PHE A 63 4.099 -1.286 1.326 1.00 43.42 C ATOM 1075 CE1 PHE A 63 3.727 -3.419 -0.384 1.00 22.14 C ATOM 1076 CE2 PHE A 63 4.478 -1.182 0.003 1.00 22.05 C ATOM 1077 CZ PHE A 63 4.291 -2.250 -0.854 1.00 25.31 C ATOM 0 H PHE A 63 2.770 -3.196 5.692 1.00 2.12 H new ATOM 0 HA PHE A 63 4.407 -4.249 3.517 1.00 43.21 H new ATOM 0 HB2 PHE A 63 2.141 -3.062 3.294 1.00 60.30 H new ATOM 0 HB3 PHE A 63 3.001 -1.582 3.670 1.00 60.30 H new ATOM 0 HD1 PHE A 63 2.908 -4.433 1.302 1.00 53.25 H new ATOM 0 HD2 PHE A 63 4.246 -0.448 1.992 1.00 43.42 H new ATOM 0 HE1 PHE A 63 3.581 -4.256 -1.051 1.00 22.14 H new ATOM 0 HE2 PHE A 63 4.920 -0.267 -0.362 1.00 22.05 H new ATOM 0 HZ PHE A 63 4.586 -2.170 -1.890 1.00 25.31 H new ATOM 1087 N VAL A 64 6.493 -3.170 4.240 1.00 42.21 N ATOM 1088 CA VAL A 64 7.753 -2.548 4.574 1.00 55.12 C ATOM 1089 C VAL A 64 8.154 -1.527 3.513 1.00 63.11 C ATOM 1090 O VAL A 64 8.147 -1.814 2.314 1.00 14.22 O ATOM 1091 CB VAL A 64 8.855 -3.617 4.762 1.00 64.35 C ATOM 1092 CG1 VAL A 64 9.156 -4.347 3.460 1.00 22.15 C ATOM 1093 CG2 VAL A 64 10.115 -2.999 5.346 1.00 50.14 C ATOM 0 H VAL A 64 6.577 -4.120 3.878 1.00 42.21 H new ATOM 0 HA VAL A 64 7.632 -2.017 5.518 1.00 55.12 H new ATOM 0 HB VAL A 64 8.480 -4.356 5.470 1.00 64.35 H new ATOM 0 HG11 VAL A 64 9.935 -5.090 3.631 1.00 22.15 H new ATOM 0 HG12 VAL A 64 8.253 -4.843 3.104 1.00 22.15 H new ATOM 0 HG13 VAL A 64 9.496 -3.631 2.712 1.00 22.15 H new ATOM 0 HG21 VAL A 64 10.875 -3.770 5.469 1.00 50.14 H new ATOM 0 HG22 VAL A 64 10.487 -2.227 4.673 1.00 50.14 H new ATOM 0 HG23 VAL A 64 9.887 -2.556 6.316 1.00 50.14 H new