USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 560 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 13 MET CE :methyl -169:sc= -3.08! (180deg=-3.3!) USER MOD Set 1.2: A 72 HIS : no HD1:sc= -1.47 X(o=-4.6,f=-5) USER MOD Set 2.1: A 51 ASN : amide:sc= -5.82! C(o=-6.7!,f=-8!) USER MOD Set 2.2: A 87 LYS NZ :NH3+ -151:sc= -0.839 (180deg=-0.288) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0117 USER MOD Single : A 17 MET CE :methyl -109:sc= -0.317 (180deg=-3.63!) USER MOD Single : A 18 GLN : amide:sc= -0.0795 K(o=-0.08,f=-4.4!) USER MOD Single : A 19 GLN : amide:sc= -6.82! C(o=-6.8!,f=-10!) USER MOD Single : A 24 CYS SG : rot 77:sc= 0.335 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 71:sc= 0.319 USER MOD Single : A 43 LYS NZ :NH3+ -124:sc= 0.122 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 130:sc= 0 USER MOD Single : A 53 THR OG1 : rot 68:sc= 0.565 USER MOD Single : A 55 HIS : no HD1:sc= -0.206 X(o=-0.21,f=-0.64) USER MOD Single : A 56 CYS SG : rot 180:sc= -0.768 USER MOD Single : A 75 TYR OH : rot 130:sc= -2.78! USER MOD Single : A 77 TYR OH : rot -36:sc= -0.109 USER MOD Single : A 80 GLN : amide:sc= -0.34 K(o=-0.34,f=-2.7!) USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ILE A 8 -4.631 5.507 -8.091 1.00 0.00 N ATOM 112 CA ILE A 8 -3.737 4.362 -8.107 1.00 0.00 C ATOM 113 C ILE A 8 -2.869 4.417 -9.367 1.00 0.00 C ATOM 114 O ILE A 8 -3.297 4.932 -10.398 1.00 0.00 O ATOM 115 CB ILE A 8 -4.529 3.060 -7.962 1.00 0.00 C ATOM 116 CG1 ILE A 8 -4.885 2.797 -6.499 1.00 0.00 C ATOM 117 CG2 ILE A 8 -3.774 1.887 -8.590 1.00 0.00 C ATOM 118 CD1 ILE A 8 -6.385 2.980 -6.258 1.00 0.00 C ATOM 0 HA ILE A 8 -3.062 4.394 -7.252 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.467 3.166 -8.507 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.590 1.784 -6.226 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.324 3.476 -5.857 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.358 0.974 -8.473 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.614 2.083 -9.650 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.811 1.767 -8.094 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.611 2.787 -5.209 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.672 4.001 -6.509 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.942 2.282 -6.884 1.00 0.00 H new ATOM 130 N LYS A 9 -1.665 3.878 -9.241 1.00 0.00 N ATOM 131 CA LYS A 9 -0.734 3.860 -10.356 1.00 0.00 C ATOM 132 C LYS A 9 -0.554 2.419 -10.840 1.00 0.00 C ATOM 133 O LYS A 9 -1.086 2.040 -11.882 1.00 0.00 O ATOM 134 CB LYS A 9 0.577 4.547 -9.970 1.00 0.00 C ATOM 135 CG LYS A 9 0.354 6.033 -9.683 1.00 0.00 C ATOM 136 CD LYS A 9 1.429 6.889 -10.354 1.00 0.00 C ATOM 137 CE LYS A 9 2.345 7.535 -9.313 1.00 0.00 C ATOM 138 NZ LYS A 9 1.756 8.799 -8.817 1.00 0.00 N ATOM 0 H LYS A 9 -1.313 3.451 -8.384 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.132 4.432 -11.194 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.000 4.063 -9.090 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.302 4.433 -10.776 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.631 6.332 -10.042 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.367 6.205 -8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.020 6.272 -11.031 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.957 7.663 -10.959 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.501 6.848 -8.481 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.323 7.731 -9.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.391 9.224 -8.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.630 9.458 -9.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.833 8.604 -8.379 1.00 0.00 H new ATOM 150 N ASN A 10 0.198 1.656 -10.061 1.00 0.00 N ATOM 151 CA ASN A 10 0.455 0.266 -10.398 1.00 0.00 C ATOM 152 C ASN A 10 0.115 -0.616 -9.195 1.00 0.00 C ATOM 153 O ASN A 10 0.333 -0.223 -8.051 1.00 0.00 O ATOM 154 CB ASN A 10 1.929 0.046 -10.743 1.00 0.00 C ATOM 155 CG ASN A 10 2.130 -1.286 -11.469 1.00 0.00 C ATOM 156 OD1 ASN A 10 2.201 -2.346 -10.867 1.00 0.00 O ATOM 157 ND2 ASN A 10 2.216 -1.174 -12.792 1.00 0.00 N ATOM 0 H ASN A 10 0.638 1.974 -9.197 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.159 0.009 -11.261 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.285 0.863 -11.370 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.526 0.061 -9.831 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.349 -2.006 -13.367 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.148 -0.256 -13.232 1.00 0.00 H new ATOM 164 N ALA A 11 -0.416 -1.793 -9.496 1.00 0.00 N ATOM 165 CA ALA A 11 -0.787 -2.735 -8.454 1.00 0.00 C ATOM 166 C ALA A 11 -0.605 -4.162 -8.974 1.00 0.00 C ATOM 167 O ALA A 11 0.152 -4.943 -8.399 1.00 0.00 O ATOM 168 CB ALA A 11 -2.225 -2.457 -8.006 1.00 0.00 C ATOM 0 H ALA A 11 -0.598 -2.115 -10.447 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.143 -2.618 -7.582 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.505 -3.163 -7.224 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.296 -1.440 -7.619 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.899 -2.570 -8.855 1.00 0.00 H new ATOM 174 N ASP A 12 -1.310 -4.460 -10.055 1.00 0.00 N ATOM 175 CA ASP A 12 -1.235 -5.780 -10.659 1.00 0.00 C ATOM 176 C ASP A 12 -1.580 -6.837 -9.607 1.00 0.00 C ATOM 177 O ASP A 12 -0.690 -7.445 -9.016 1.00 0.00 O ATOM 178 CB ASP A 12 0.177 -6.070 -11.173 1.00 0.00 C ATOM 179 CG ASP A 12 0.253 -7.088 -12.312 1.00 0.00 C ATOM 180 OD1 ASP A 12 -0.199 -8.235 -12.174 1.00 0.00 O ATOM 181 OD2 ASP A 12 0.813 -6.658 -13.391 1.00 0.00 O ATOM 0 H ASP A 12 -1.937 -3.810 -10.529 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.937 -5.811 -11.493 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.624 -5.135 -11.511 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.783 -6.431 -10.342 1.00 0.00 H new ATOM 187 N MET A 13 -2.877 -7.022 -9.407 1.00 0.00 N ATOM 188 CA MET A 13 -3.352 -7.996 -8.436 1.00 0.00 C ATOM 189 C MET A 13 -4.865 -8.196 -8.558 1.00 0.00 C ATOM 190 O MET A 13 -5.482 -7.731 -9.516 1.00 0.00 O ATOM 191 CB MET A 13 -3.013 -7.515 -7.024 1.00 0.00 C ATOM 192 CG MET A 13 -2.199 -8.568 -6.269 1.00 0.00 C ATOM 193 SD MET A 13 -1.680 -7.921 -4.688 1.00 0.00 S ATOM 194 CE MET A 13 -0.300 -6.911 -5.203 1.00 0.00 C ATOM 0 H MET A 13 -3.613 -6.516 -9.899 1.00 0.00 H new ATOM 0 HA MET A 13 -2.860 -8.949 -8.633 1.00 0.00 H new ATOM 0 HB2 MET A 13 -2.449 -6.584 -7.078 1.00 0.00 H new ATOM 0 HB3 MET A 13 -3.932 -7.300 -6.478 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.798 -9.467 -6.124 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.328 -8.856 -6.857 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.262 -6.588 -4.326 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.351 -7.491 -5.858 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.669 -6.037 -5.740 1.00 0.00 H new ATOM 204 N SER A 14 -5.418 -8.890 -7.574 1.00 0.00 N ATOM 205 CA SER A 14 -6.845 -9.158 -7.559 1.00 0.00 C ATOM 206 C SER A 14 -7.568 -8.099 -6.723 1.00 0.00 C ATOM 207 O SER A 14 -7.202 -7.852 -5.576 1.00 0.00 O ATOM 208 CB SER A 14 -7.136 -10.556 -7.009 1.00 0.00 C ATOM 209 OG SER A 14 -8.487 -10.689 -6.574 1.00 0.00 O ATOM 0 H SER A 14 -4.903 -9.274 -6.782 1.00 0.00 H new ATOM 0 HA SER A 14 -7.212 -9.115 -8.585 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.929 -11.299 -7.779 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.465 -10.765 -6.176 1.00 0.00 H new ATOM 0 HG SER A 14 -8.633 -11.596 -6.231 1.00 0.00 H new ATOM 215 N GLU A 15 -8.582 -7.503 -7.332 1.00 0.00 N ATOM 216 CA GLU A 15 -9.360 -6.475 -6.660 1.00 0.00 C ATOM 217 C GLU A 15 -9.604 -6.865 -5.200 1.00 0.00 C ATOM 218 O GLU A 15 -9.764 -5.999 -4.342 1.00 0.00 O ATOM 219 CB GLU A 15 -10.681 -6.224 -7.387 1.00 0.00 C ATOM 220 CG GLU A 15 -11.001 -4.728 -7.441 1.00 0.00 C ATOM 221 CD GLU A 15 -10.460 -4.098 -8.727 1.00 0.00 C ATOM 222 OE1 GLU A 15 -9.433 -4.549 -9.255 1.00 0.00 O ATOM 223 OE2 GLU A 15 -11.147 -3.104 -9.179 1.00 0.00 O ATOM 0 H GLU A 15 -8.883 -7.712 -8.284 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.791 -5.546 -6.679 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.625 -6.624 -8.399 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -11.487 -6.754 -6.879 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.080 -4.581 -7.385 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.566 -4.228 -6.576 1.00 0.00 H new ATOM 231 N GLU A 16 -9.624 -8.168 -4.965 1.00 0.00 N ATOM 232 CA GLU A 16 -9.845 -8.683 -3.624 1.00 0.00 C ATOM 233 C GLU A 16 -8.849 -8.059 -2.645 1.00 0.00 C ATOM 234 O GLU A 16 -9.237 -7.295 -1.761 1.00 0.00 O ATOM 235 CB GLU A 16 -9.752 -10.209 -3.601 1.00 0.00 C ATOM 236 CG GLU A 16 -10.709 -10.802 -2.563 1.00 0.00 C ATOM 237 CD GLU A 16 -9.978 -11.775 -1.635 1.00 0.00 C ATOM 238 OE1 GLU A 16 -9.788 -11.473 -0.447 1.00 0.00 O ATOM 239 OE2 GLU A 16 -9.602 -12.878 -2.187 1.00 0.00 O ATOM 0 H GLU A 16 -9.491 -8.883 -5.680 1.00 0.00 H new ATOM 0 HA GLU A 16 -10.853 -8.408 -3.312 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.989 -10.606 -4.588 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.730 -10.511 -3.373 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.156 -10.000 -1.975 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.524 -11.319 -3.069 1.00 0.00 H new ATOM 247 N MET A 17 -7.584 -8.407 -2.834 1.00 0.00 N ATOM 248 CA MET A 17 -6.530 -7.890 -1.978 1.00 0.00 C ATOM 249 C MET A 17 -6.161 -6.457 -2.367 1.00 0.00 C ATOM 250 O MET A 17 -5.925 -5.616 -1.502 1.00 0.00 O ATOM 251 CB MET A 17 -5.294 -8.785 -2.092 1.00 0.00 C ATOM 252 CG MET A 17 -4.713 -8.737 -3.507 1.00 0.00 C ATOM 253 SD MET A 17 -3.738 -10.200 -3.816 1.00 0.00 S ATOM 254 CE MET A 17 -5.025 -11.437 -3.812 1.00 0.00 C ATOM 0 H MET A 17 -7.266 -9.041 -3.567 1.00 0.00 H new ATOM 0 HA MET A 17 -6.892 -7.885 -0.950 1.00 0.00 H new ATOM 0 HB2 MET A 17 -4.540 -8.463 -1.374 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.559 -9.811 -1.838 1.00 0.00 H new ATOM 0 HG2 MET A 17 -5.519 -8.666 -4.238 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.096 -7.847 -3.626 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.939 -12.048 -2.914 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.999 -10.948 -3.827 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.924 -12.070 -4.693 1.00 0.00 H new ATOM 264 N GLN A 18 -6.122 -6.223 -3.671 1.00 0.00 N ATOM 265 CA GLN A 18 -5.787 -4.906 -4.185 1.00 0.00 C ATOM 266 C GLN A 18 -6.721 -3.851 -3.595 1.00 0.00 C ATOM 267 O GLN A 18 -6.270 -2.804 -3.132 1.00 0.00 O ATOM 268 CB GLN A 18 -5.833 -4.888 -5.714 1.00 0.00 C ATOM 269 CG GLN A 18 -5.343 -3.545 -6.261 1.00 0.00 C ATOM 270 CD GLN A 18 -6.508 -2.720 -6.811 1.00 0.00 C ATOM 271 OE1 GLN A 18 -7.559 -2.601 -6.205 1.00 0.00 O ATOM 272 NE2 GLN A 18 -6.262 -2.158 -7.992 1.00 0.00 N ATOM 0 H GLN A 18 -6.317 -6.923 -4.387 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.768 -4.667 -3.882 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.214 -5.694 -6.110 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.852 -5.073 -6.053 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.839 -2.988 -5.471 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.609 -3.715 -7.049 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.359 -2.298 -8.445 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.976 -1.587 -8.444 1.00 0.00 H new ATOM 281 N GLN A 19 -8.010 -4.161 -3.629 1.00 0.00 N ATOM 282 CA GLN A 19 -9.013 -3.252 -3.104 1.00 0.00 C ATOM 283 C GLN A 19 -8.944 -3.212 -1.575 1.00 0.00 C ATOM 284 O GLN A 19 -8.933 -2.137 -0.979 1.00 0.00 O ATOM 285 CB GLN A 19 -10.414 -3.646 -3.579 1.00 0.00 C ATOM 286 CG GLN A 19 -11.382 -2.467 -3.467 1.00 0.00 C ATOM 287 CD GLN A 19 -11.298 -1.819 -2.083 1.00 0.00 C ATOM 288 OE1 GLN A 19 -11.374 -2.473 -1.057 1.00 0.00 O ATOM 289 NE2 GLN A 19 -11.139 -0.499 -2.114 1.00 0.00 N ATOM 0 H GLN A 19 -8.382 -5.030 -4.013 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.804 -2.252 -3.485 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.369 -3.987 -4.613 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.782 -4.481 -2.984 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.150 -1.727 -4.234 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -12.400 -2.809 -3.651 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.083 -0.013 -3.009 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.073 0.027 -1.243 1.00 0.00 H new ATOM 298 N ASP A 20 -8.900 -4.398 -0.986 1.00 0.00 N ATOM 299 CA ASP A 20 -8.833 -4.511 0.461 1.00 0.00 C ATOM 300 C ASP A 20 -7.694 -3.636 0.985 1.00 0.00 C ATOM 301 O ASP A 20 -7.876 -2.877 1.937 1.00 0.00 O ATOM 302 CB ASP A 20 -8.553 -5.955 0.888 1.00 0.00 C ATOM 303 CG ASP A 20 -8.739 -6.235 2.380 1.00 0.00 C ATOM 304 OD1 ASP A 20 -9.440 -5.496 3.086 1.00 0.00 O ATOM 305 OD2 ASP A 20 -8.121 -7.279 2.820 1.00 0.00 O ATOM 0 H ASP A 20 -8.909 -5.288 -1.484 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.792 -4.192 0.868 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.209 -6.618 0.325 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.530 -6.208 0.611 1.00 0.00 H new ATOM 311 N ALA A 21 -6.544 -3.767 0.340 1.00 0.00 N ATOM 312 CA ALA A 21 -5.374 -2.996 0.731 1.00 0.00 C ATOM 313 C ALA A 21 -5.618 -1.517 0.421 1.00 0.00 C ATOM 314 O ALA A 21 -5.807 -0.712 1.331 1.00 0.00 O ATOM 315 CB ALA A 21 -4.139 -3.545 0.016 1.00 0.00 C ATOM 0 H ALA A 21 -6.397 -4.395 -0.450 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.196 -3.084 1.803 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.262 -2.967 0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.994 -4.590 0.291 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.279 -3.470 -1.062 1.00 0.00 H new ATOM 321 N VAL A 22 -5.607 -1.206 -0.867 1.00 0.00 N ATOM 322 CA VAL A 22 -5.824 0.161 -1.308 1.00 0.00 C ATOM 323 C VAL A 22 -6.873 0.822 -0.411 1.00 0.00 C ATOM 324 O VAL A 22 -6.797 2.018 -0.137 1.00 0.00 O ATOM 325 CB VAL A 22 -6.206 0.179 -2.790 1.00 0.00 C ATOM 326 CG1 VAL A 22 -7.726 0.134 -2.963 1.00 0.00 C ATOM 327 CG2 VAL A 22 -5.610 1.399 -3.494 1.00 0.00 C ATOM 0 H VAL A 22 -5.451 -1.877 -1.619 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.906 0.742 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.788 -0.714 -3.256 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.972 0.148 -4.025 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.117 -0.778 -2.512 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.173 1.000 -2.476 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.896 1.388 -4.546 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.985 2.309 -3.025 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.523 1.371 -3.413 1.00 0.00 H new ATOM 337 N ASP A 23 -7.829 0.010 0.022 1.00 0.00 N ATOM 338 CA ASP A 23 -8.892 0.501 0.883 1.00 0.00 C ATOM 339 C ASP A 23 -8.298 0.937 2.224 1.00 0.00 C ATOM 340 O ASP A 23 -8.423 2.096 2.615 1.00 0.00 O ATOM 341 CB ASP A 23 -9.926 -0.592 1.157 1.00 0.00 C ATOM 342 CG ASP A 23 -11.135 -0.147 1.983 1.00 0.00 C ATOM 343 OD1 ASP A 23 -11.632 0.978 1.830 1.00 0.00 O ATOM 344 OD2 ASP A 23 -11.572 -1.022 2.825 1.00 0.00 O ATOM 0 H ASP A 23 -7.889 -0.982 -0.207 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.375 1.337 0.378 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.281 -0.983 0.203 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.434 -1.415 1.675 1.00 0.00 H new ATOM 350 N CYS A 24 -7.664 -0.017 2.891 1.00 0.00 N ATOM 351 CA CYS A 24 -7.050 0.254 4.180 1.00 0.00 C ATOM 352 C CYS A 24 -6.086 1.430 4.015 1.00 0.00 C ATOM 353 O CYS A 24 -5.886 2.208 4.947 1.00 0.00 O ATOM 354 CB CYS A 24 -6.349 -0.983 4.743 1.00 0.00 C ATOM 355 SG CYS A 24 -7.583 -2.281 5.126 1.00 0.00 S ATOM 0 H CYS A 24 -7.562 -0.978 2.563 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.821 0.516 4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.624 -1.360 4.022 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.795 -0.719 5.644 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.968 -2.853 4.024 1.00 0.00 H new ATOM 361 N ALA A 25 -5.514 1.522 2.824 1.00 0.00 N ATOM 362 CA ALA A 25 -4.575 2.591 2.525 1.00 0.00 C ATOM 363 C ALA A 25 -5.310 3.932 2.551 1.00 0.00 C ATOM 364 O ALA A 25 -5.084 4.752 3.441 1.00 0.00 O ATOM 365 CB ALA A 25 -3.904 2.319 1.176 1.00 0.00 C ATOM 0 H ALA A 25 -5.682 0.874 2.054 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.788 2.632 3.278 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.200 3.120 0.952 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.371 1.369 1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.663 2.273 0.395 1.00 0.00 H new ATOM 371 N THR A 26 -6.176 4.116 1.565 1.00 0.00 N ATOM 372 CA THR A 26 -6.945 5.343 1.463 1.00 0.00 C ATOM 373 C THR A 26 -7.586 5.684 2.810 1.00 0.00 C ATOM 374 O THR A 26 -7.620 6.849 3.209 1.00 0.00 O ATOM 375 CB THR A 26 -7.963 5.171 0.334 1.00 0.00 C ATOM 376 OG1 THR A 26 -8.441 6.493 0.092 1.00 0.00 O ATOM 377 CG2 THR A 26 -9.207 4.401 0.778 1.00 0.00 C ATOM 0 H THR A 26 -6.362 3.434 0.829 1.00 0.00 H new ATOM 0 HA THR A 26 -6.305 6.191 1.218 1.00 0.00 H new ATOM 0 HB THR A 26 -7.493 4.650 -0.501 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.105 6.474 -0.628 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.896 4.308 -0.061 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.917 3.408 1.121 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.696 4.938 1.591 1.00 0.00 H new ATOM 385 N GLN A 27 -8.078 4.648 3.475 1.00 0.00 N ATOM 386 CA GLN A 27 -8.714 4.825 4.769 1.00 0.00 C ATOM 387 C GLN A 27 -7.700 5.331 5.796 1.00 0.00 C ATOM 388 O GLN A 27 -8.024 6.172 6.633 1.00 0.00 O ATOM 389 CB GLN A 27 -9.367 3.523 5.239 1.00 0.00 C ATOM 390 CG GLN A 27 -10.500 3.107 4.298 1.00 0.00 C ATOM 391 CD GLN A 27 -11.866 3.432 4.907 1.00 0.00 C ATOM 392 OE1 GLN A 27 -12.503 2.610 5.545 1.00 0.00 O ATOM 393 NE2 GLN A 27 -12.279 4.676 4.678 1.00 0.00 N ATOM 0 H GLN A 27 -8.049 3.684 3.142 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.500 5.573 4.667 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.618 2.732 5.284 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.757 3.651 6.249 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.392 3.621 3.343 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.434 2.038 4.094 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.697 5.315 4.136 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.177 4.991 5.045 1.00 0.00 H new ATOM 402 N ALA A 28 -6.491 4.798 5.698 1.00 0.00 N ATOM 403 CA ALA A 28 -5.427 5.184 6.609 1.00 0.00 C ATOM 404 C ALA A 28 -5.185 6.690 6.494 1.00 0.00 C ATOM 405 O ALA A 28 -5.180 7.402 7.497 1.00 0.00 O ATOM 406 CB ALA A 28 -4.170 4.367 6.303 1.00 0.00 C ATOM 0 H ALA A 28 -6.225 4.102 5.002 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.710 4.973 7.640 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.372 4.657 6.987 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.387 3.306 6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.855 4.555 5.277 1.00 0.00 H new ATOM 412 N LEU A 29 -4.991 7.133 5.259 1.00 0.00 N ATOM 413 CA LEU A 29 -4.749 8.542 4.999 1.00 0.00 C ATOM 414 C LEU A 29 -6.001 9.344 5.361 1.00 0.00 C ATOM 415 O LEU A 29 -5.953 10.572 5.444 1.00 0.00 O ATOM 416 CB LEU A 29 -4.283 8.748 3.557 1.00 0.00 C ATOM 417 CG LEU A 29 -3.067 9.657 3.370 1.00 0.00 C ATOM 418 CD1 LEU A 29 -3.240 10.970 4.135 1.00 0.00 C ATOM 419 CD2 LEU A 29 -1.776 8.934 3.758 1.00 0.00 C ATOM 0 H LEU A 29 -4.997 6.541 4.429 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.939 8.912 5.627 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.053 7.773 3.128 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.113 9.161 2.983 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.990 9.909 2.312 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.361 11.597 3.985 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.125 11.491 3.768 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.358 10.759 5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.927 9.603 3.615 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.828 8.632 4.804 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.651 8.051 3.131 1.00 0.00 H new ATOM 431 N GLU A 30 -7.090 8.621 5.568 1.00 0.00 N ATOM 432 CA GLU A 30 -8.352 9.249 5.920 1.00 0.00 C ATOM 433 C GLU A 30 -8.625 9.091 7.417 1.00 0.00 C ATOM 434 O GLU A 30 -9.634 9.581 7.924 1.00 0.00 O ATOM 435 CB GLU A 30 -9.501 8.676 5.089 1.00 0.00 C ATOM 436 CG GLU A 30 -10.295 9.791 4.407 1.00 0.00 C ATOM 437 CD GLU A 30 -11.062 9.257 3.196 1.00 0.00 C ATOM 438 OE1 GLU A 30 -10.485 9.122 2.107 1.00 0.00 O ATOM 439 OE2 GLU A 30 -12.302 8.975 3.416 1.00 0.00 O ATOM 0 H GLU A 30 -7.125 7.604 5.499 1.00 0.00 H new ATOM 0 HA GLU A 30 -8.281 10.313 5.694 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -9.105 7.994 4.336 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.163 8.094 5.730 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.993 10.232 5.118 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -9.617 10.584 4.092 1.00 0.00 H new ATOM 447 N LYS A 31 -7.709 8.404 8.085 1.00 0.00 N ATOM 448 CA LYS A 31 -7.839 8.175 9.513 1.00 0.00 C ATOM 449 C LYS A 31 -6.630 8.776 10.234 1.00 0.00 C ATOM 450 O LYS A 31 -6.785 9.502 11.213 1.00 0.00 O ATOM 451 CB LYS A 31 -8.050 6.687 9.800 1.00 0.00 C ATOM 452 CG LYS A 31 -7.754 6.365 11.267 1.00 0.00 C ATOM 453 CD LYS A 31 -7.790 4.856 11.513 1.00 0.00 C ATOM 454 CE LYS A 31 -8.543 4.530 12.807 1.00 0.00 C ATOM 455 NZ LYS A 31 -8.216 3.161 13.264 1.00 0.00 N ATOM 0 H LYS A 31 -6.874 7.999 7.663 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.724 8.679 9.901 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.077 6.409 9.563 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.402 6.093 9.155 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.775 6.759 11.539 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.485 6.859 11.907 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.272 4.358 10.672 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.773 4.469 11.572 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.279 5.251 13.580 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.617 4.618 12.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.734 2.955 14.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.490 2.476 12.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.194 3.089 13.440 1.00 0.00 H new ATOM 467 N TYR A 32 -5.453 8.449 9.718 1.00 0.00 N ATOM 468 CA TYR A 32 -4.218 8.948 10.301 1.00 0.00 C ATOM 469 C TYR A 32 -3.719 10.184 9.552 1.00 0.00 C ATOM 470 O TYR A 32 -4.195 10.488 8.459 1.00 0.00 O ATOM 471 CB TYR A 32 -3.193 7.822 10.143 1.00 0.00 C ATOM 472 CG TYR A 32 -3.216 6.796 11.277 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.508 7.036 12.438 1.00 0.00 C ATOM 474 CD2 TYR A 32 -3.944 5.632 11.141 1.00 0.00 C ATOM 475 CE1 TYR A 32 -2.529 6.070 13.505 1.00 0.00 C ATOM 476 CE2 TYR A 32 -3.965 4.666 12.209 1.00 0.00 C ATOM 477 CZ TYR A 32 -3.256 4.932 13.339 1.00 0.00 C ATOM 478 OH TYR A 32 -3.276 4.022 14.347 1.00 0.00 O ATOM 0 H TYR A 32 -5.329 7.846 8.905 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.372 9.231 11.342 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.375 7.309 9.199 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.196 8.258 10.082 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.939 7.948 12.545 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.498 5.445 10.233 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.979 6.245 14.418 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.531 3.751 12.115 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.836 3.260 14.089 1.00 0.00 H new ATOM 488 N ASN A 33 -2.766 10.868 10.171 1.00 0.00 N ATOM 489 CA ASN A 33 -2.198 12.065 9.576 1.00 0.00 C ATOM 490 C ASN A 33 -0.677 11.919 9.502 1.00 0.00 C ATOM 491 O ASN A 33 0.029 12.884 9.210 1.00 0.00 O ATOM 492 CB ASN A 33 -2.514 13.302 10.419 1.00 0.00 C ATOM 493 CG ASN A 33 -2.842 14.504 9.529 1.00 0.00 C ATOM 494 OD1 ASN A 33 -3.950 14.669 9.049 1.00 0.00 O ATOM 495 ND2 ASN A 33 -1.817 15.328 9.336 1.00 0.00 N ATOM 0 H ASN A 33 -2.374 10.615 11.078 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.630 12.186 8.583 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.357 13.092 11.078 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.662 13.539 11.057 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.933 16.159 8.755 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.915 15.130 9.769 1.00 0.00 H new ATOM 502 N ILE A 34 -0.216 10.707 9.773 1.00 0.00 N ATOM 503 CA ILE A 34 1.208 10.423 9.742 1.00 0.00 C ATOM 504 C ILE A 34 1.485 9.342 8.695 1.00 0.00 C ATOM 505 O ILE A 34 1.138 8.179 8.893 1.00 0.00 O ATOM 506 CB ILE A 34 1.715 10.069 11.141 1.00 0.00 C ATOM 507 CG1 ILE A 34 1.379 11.176 12.143 1.00 0.00 C ATOM 508 CG2 ILE A 34 3.213 9.751 11.118 1.00 0.00 C ATOM 509 CD1 ILE A 34 0.009 10.943 12.778 1.00 0.00 C ATOM 0 H ILE A 34 -0.804 9.910 10.015 1.00 0.00 H new ATOM 0 HA ILE A 34 1.767 11.309 9.441 1.00 0.00 H new ATOM 0 HB ILE A 34 1.200 9.168 11.473 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.143 11.212 12.920 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.391 12.143 11.640 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.548 9.503 12.125 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.395 8.904 10.456 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.764 10.619 10.756 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.205 11.744 13.486 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.755 10.932 12.001 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.008 9.987 13.301 1.00 0.00 H new ATOM 521 N GLU A 35 2.109 9.765 7.605 1.00 0.00 N ATOM 522 CA GLU A 35 2.437 8.847 6.527 1.00 0.00 C ATOM 523 C GLU A 35 3.150 7.612 7.080 1.00 0.00 C ATOM 524 O GLU A 35 2.736 6.482 6.823 1.00 0.00 O ATOM 525 CB GLU A 35 3.285 9.537 5.457 1.00 0.00 C ATOM 526 CG GLU A 35 2.492 10.647 4.761 1.00 0.00 C ATOM 527 CD GLU A 35 3.355 11.894 4.561 1.00 0.00 C ATOM 528 OE1 GLU A 35 2.990 12.983 5.028 1.00 0.00 O ATOM 529 OE2 GLU A 35 4.443 11.702 3.894 1.00 0.00 O ATOM 0 H GLU A 35 2.396 10.731 7.445 1.00 0.00 H new ATOM 0 HA GLU A 35 1.508 8.525 6.055 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.182 9.957 5.913 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.615 8.804 4.721 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.132 10.291 3.796 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.614 10.899 5.356 1.00 0.00 H new ATOM 537 N LYS A 36 4.213 7.868 7.830 1.00 0.00 N ATOM 538 CA LYS A 36 4.989 6.792 8.422 1.00 0.00 C ATOM 539 C LYS A 36 4.048 5.834 9.156 1.00 0.00 C ATOM 540 O LYS A 36 4.156 4.618 9.010 1.00 0.00 O ATOM 541 CB LYS A 36 6.103 7.357 9.304 1.00 0.00 C ATOM 542 CG LYS A 36 7.407 7.502 8.516 1.00 0.00 C ATOM 543 CD LYS A 36 8.303 6.277 8.710 1.00 0.00 C ATOM 544 CE LYS A 36 9.782 6.659 8.624 1.00 0.00 C ATOM 545 NZ LYS A 36 10.431 6.523 9.947 1.00 0.00 N ATOM 0 H LYS A 36 4.555 8.806 8.041 1.00 0.00 H new ATOM 0 HA LYS A 36 5.491 6.214 7.647 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.802 8.328 9.698 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.262 6.701 10.160 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.184 7.630 7.457 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.935 8.399 8.841 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.097 5.822 9.679 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.072 5.530 7.951 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.286 6.022 7.898 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.878 7.685 8.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.434 6.786 9.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.960 7.149 10.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.355 5.538 10.271 1.00 0.00 H new ATOM 557 N ASP A 37 3.146 6.420 9.931 1.00 0.00 N ATOM 558 CA ASP A 37 2.187 5.635 10.689 1.00 0.00 C ATOM 559 C ASP A 37 1.170 5.015 9.729 1.00 0.00 C ATOM 560 O ASP A 37 0.629 3.944 9.998 1.00 0.00 O ATOM 561 CB ASP A 37 1.425 6.509 11.686 1.00 0.00 C ATOM 562 CG ASP A 37 1.087 5.830 13.015 1.00 0.00 C ATOM 563 OD1 ASP A 37 1.505 6.288 14.091 1.00 0.00 O ATOM 564 OD2 ASP A 37 0.353 4.775 12.916 1.00 0.00 O ATOM 0 H ASP A 37 3.060 7.429 10.050 1.00 0.00 H new ATOM 0 HA ASP A 37 2.735 4.865 11.231 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.017 7.401 11.891 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.498 6.842 11.220 1.00 0.00 H new ATOM 570 N ILE A 38 0.940 5.716 8.628 1.00 0.00 N ATOM 571 CA ILE A 38 -0.004 5.250 7.627 1.00 0.00 C ATOM 572 C ILE A 38 0.513 3.947 7.013 1.00 0.00 C ATOM 573 O ILE A 38 -0.174 2.928 7.040 1.00 0.00 O ATOM 574 CB ILE A 38 -0.280 6.348 6.597 1.00 0.00 C ATOM 575 CG1 ILE A 38 -1.040 7.514 7.230 1.00 0.00 C ATOM 576 CG2 ILE A 38 -1.010 5.782 5.377 1.00 0.00 C ATOM 577 CD1 ILE A 38 -2.540 7.409 6.950 1.00 0.00 C ATOM 0 H ILE A 38 1.392 6.604 8.407 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.967 5.027 8.086 1.00 0.00 H new ATOM 0 HB ILE A 38 0.676 6.739 6.248 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.867 7.523 8.306 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.659 8.457 6.838 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.195 6.582 4.660 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.396 5.011 4.911 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.960 5.349 5.690 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.056 8.251 7.412 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.711 7.424 5.874 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.923 6.477 7.365 1.00 0.00 H new ATOM 589 N ALA A 39 1.723 4.023 6.476 1.00 0.00 N ATOM 590 CA ALA A 39 2.340 2.862 5.857 1.00 0.00 C ATOM 591 C ALA A 39 2.536 1.772 6.911 1.00 0.00 C ATOM 592 O ALA A 39 2.432 0.583 6.607 1.00 0.00 O ATOM 593 CB ALA A 39 3.656 3.277 5.194 1.00 0.00 C ATOM 0 H ALA A 39 2.291 4.870 6.457 1.00 0.00 H new ATOM 0 HA ALA A 39 1.697 2.454 5.078 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.120 2.407 4.729 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.458 4.032 4.433 1.00 0.00 H new ATOM 0 HB3 ALA A 39 4.329 3.688 5.947 1.00 0.00 H new ATOM 599 N ALA A 40 2.816 2.213 8.127 1.00 0.00 N ATOM 600 CA ALA A 40 3.028 1.287 9.229 1.00 0.00 C ATOM 601 C ALA A 40 1.716 0.566 9.543 1.00 0.00 C ATOM 602 O ALA A 40 1.723 -0.594 9.953 1.00 0.00 O ATOM 603 CB ALA A 40 3.577 2.050 10.436 1.00 0.00 C ATOM 0 H ALA A 40 2.901 3.199 8.375 1.00 0.00 H new ATOM 0 HA ALA A 40 3.764 0.529 8.959 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.736 1.357 11.262 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.523 2.521 10.169 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.863 2.816 10.737 1.00 0.00 H new ATOM 609 N TYR A 41 0.620 1.282 9.336 1.00 0.00 N ATOM 610 CA TYR A 41 -0.698 0.724 9.593 1.00 0.00 C ATOM 611 C TYR A 41 -1.099 -0.261 8.491 1.00 0.00 C ATOM 612 O TYR A 41 -1.713 -1.290 8.768 1.00 0.00 O ATOM 613 CB TYR A 41 -1.667 1.908 9.578 1.00 0.00 C ATOM 614 CG TYR A 41 -3.142 1.504 9.563 1.00 0.00 C ATOM 615 CD1 TYR A 41 -3.779 1.260 8.363 1.00 0.00 C ATOM 616 CD2 TYR A 41 -3.837 1.383 10.750 1.00 0.00 C ATOM 617 CE1 TYR A 41 -5.168 0.880 8.350 1.00 0.00 C ATOM 618 CE2 TYR A 41 -5.226 1.004 10.736 1.00 0.00 C ATOM 619 CZ TYR A 41 -5.823 0.771 9.536 1.00 0.00 C ATOM 620 OH TYR A 41 -7.134 0.411 9.523 1.00 0.00 O ATOM 0 H TYR A 41 0.617 2.243 8.994 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.710 0.186 10.541 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.480 2.529 10.454 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.460 2.523 8.702 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.236 1.354 7.434 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.339 1.573 11.689 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.678 0.686 7.418 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.781 0.907 11.657 1.00 0.00 H new ATOM 0 HH TYR A 41 -7.212 -0.531 9.266 1.00 0.00 H new ATOM 630 N ILE A 42 -0.735 0.090 7.266 1.00 0.00 N ATOM 631 CA ILE A 42 -1.050 -0.750 6.123 1.00 0.00 C ATOM 632 C ILE A 42 -0.270 -2.062 6.231 1.00 0.00 C ATOM 633 O ILE A 42 -0.852 -3.144 6.140 1.00 0.00 O ATOM 634 CB ILE A 42 -0.801 0.008 4.817 1.00 0.00 C ATOM 635 CG1 ILE A 42 -1.615 1.303 4.771 1.00 0.00 C ATOM 636 CG2 ILE A 42 -1.075 -0.885 3.605 1.00 0.00 C ATOM 637 CD1 ILE A 42 -1.176 2.185 3.600 1.00 0.00 C ATOM 0 H ILE A 42 -0.225 0.944 7.040 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.109 -1.007 6.118 1.00 0.00 H new ATOM 0 HB ILE A 42 0.252 0.288 4.779 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -2.675 1.067 4.676 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.492 1.848 5.707 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.891 -0.323 2.690 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.417 -1.753 3.636 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.113 -1.216 3.624 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.770 3.099 3.590 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.122 2.439 3.711 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.323 1.647 2.664 1.00 0.00 H new ATOM 649 N LYS A 43 1.033 -1.926 6.423 1.00 0.00 N ATOM 650 CA LYS A 43 1.897 -3.088 6.544 1.00 0.00 C ATOM 651 C LYS A 43 1.427 -3.947 7.719 1.00 0.00 C ATOM 652 O LYS A 43 1.267 -5.159 7.581 1.00 0.00 O ATOM 653 CB LYS A 43 3.363 -2.657 6.644 1.00 0.00 C ATOM 654 CG LYS A 43 4.240 -3.811 7.132 1.00 0.00 C ATOM 655 CD LYS A 43 4.676 -3.593 8.583 1.00 0.00 C ATOM 656 CE LYS A 43 5.552 -4.747 9.073 1.00 0.00 C ATOM 657 NZ LYS A 43 5.332 -4.989 10.515 1.00 0.00 N ATOM 0 H LYS A 43 1.512 -1.029 6.498 1.00 0.00 H new ATOM 0 HA LYS A 43 1.831 -3.707 5.650 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.713 -2.316 5.670 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.452 -1.813 7.328 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.691 -4.749 7.050 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.119 -3.899 6.494 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.226 -2.655 8.664 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.797 -3.503 9.221 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.323 -5.650 8.508 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.602 -4.516 8.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.239 -4.928 11.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.678 -4.274 10.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.924 -5.936 10.650 1.00 0.00 H new ATOM 669 N LYS A 44 1.221 -3.286 8.849 1.00 0.00 N ATOM 670 CA LYS A 44 0.775 -3.976 10.048 1.00 0.00 C ATOM 671 C LYS A 44 -0.585 -4.626 9.779 1.00 0.00 C ATOM 672 O LYS A 44 -0.841 -5.744 10.224 1.00 0.00 O ATOM 673 CB LYS A 44 0.774 -3.022 11.244 1.00 0.00 C ATOM 674 CG LYS A 44 -0.119 -3.554 12.369 1.00 0.00 C ATOM 675 CD LYS A 44 -0.236 -2.535 13.505 1.00 0.00 C ATOM 676 CE LYS A 44 1.126 -2.280 14.154 1.00 0.00 C ATOM 677 NZ LYS A 44 1.069 -2.571 15.604 1.00 0.00 N ATOM 0 H LYS A 44 1.355 -2.281 8.960 1.00 0.00 H new ATOM 0 HA LYS A 44 1.467 -4.777 10.308 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.792 -2.894 11.612 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.423 -2.039 10.930 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.110 -3.780 11.975 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.292 -4.487 12.754 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.640 -1.599 13.119 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.938 -2.900 14.255 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.884 -2.904 13.681 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.423 -1.243 13.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.001 -2.393 16.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.360 -1.958 16.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.807 -3.567 15.748 1.00 0.00 H new ATOM 689 N GLU A 45 -1.420 -3.899 9.053 1.00 0.00 N ATOM 690 CA GLU A 45 -2.747 -4.391 8.719 1.00 0.00 C ATOM 691 C GLU A 45 -2.651 -5.772 8.069 1.00 0.00 C ATOM 692 O GLU A 45 -3.267 -6.727 8.539 1.00 0.00 O ATOM 693 CB GLU A 45 -3.485 -3.406 7.810 1.00 0.00 C ATOM 694 CG GLU A 45 -4.897 -3.902 7.498 1.00 0.00 C ATOM 695 CD GLU A 45 -5.909 -3.345 8.502 1.00 0.00 C ATOM 696 OE1 GLU A 45 -5.983 -2.122 8.693 1.00 0.00 O ATOM 697 OE2 GLU A 45 -6.636 -4.232 9.094 1.00 0.00 O ATOM 0 H GLU A 45 -1.204 -2.972 8.686 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.322 -4.483 9.640 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.537 -2.430 8.292 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.928 -3.275 6.882 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.177 -3.601 6.489 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.917 -4.992 7.523 1.00 0.00 H new ATOM 705 N PHE A 46 -1.876 -5.834 6.997 1.00 0.00 N ATOM 706 CA PHE A 46 -1.692 -7.082 6.277 1.00 0.00 C ATOM 707 C PHE A 46 -0.779 -8.033 7.053 1.00 0.00 C ATOM 708 O PHE A 46 -0.797 -9.242 6.823 1.00 0.00 O ATOM 709 CB PHE A 46 -1.031 -6.736 4.942 1.00 0.00 C ATOM 710 CG PHE A 46 -2.022 -6.499 3.799 1.00 0.00 C ATOM 711 CD1 PHE A 46 -3.233 -5.939 4.056 1.00 0.00 C ATOM 712 CD2 PHE A 46 -1.690 -6.850 2.528 1.00 0.00 C ATOM 713 CE1 PHE A 46 -4.153 -5.719 2.995 1.00 0.00 C ATOM 714 CE2 PHE A 46 -2.609 -6.632 1.468 1.00 0.00 C ATOM 715 CZ PHE A 46 -3.822 -6.071 1.724 1.00 0.00 C ATOM 0 H PHE A 46 -1.368 -5.039 6.609 1.00 0.00 H new ATOM 0 HA PHE A 46 -2.654 -7.576 6.138 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -0.421 -5.842 5.071 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -0.356 -7.545 4.662 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -3.496 -5.661 5.066 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.727 -7.295 2.325 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.115 -5.272 3.198 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -2.345 -6.911 0.459 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.522 -5.905 0.918 1.00 0.00 H new ATOM 725 N ASP A 47 -0.002 -7.452 7.956 1.00 0.00 N ATOM 726 CA ASP A 47 0.916 -8.233 8.766 1.00 0.00 C ATOM 727 C ASP A 47 0.135 -8.943 9.875 1.00 0.00 C ATOM 728 O ASP A 47 0.620 -9.909 10.460 1.00 0.00 O ATOM 729 CB ASP A 47 1.966 -7.338 9.428 1.00 0.00 C ATOM 730 CG ASP A 47 3.132 -8.082 10.080 1.00 0.00 C ATOM 731 OD1 ASP A 47 2.936 -8.918 10.973 1.00 0.00 O ATOM 732 OD2 ASP A 47 4.299 -7.769 9.629 1.00 0.00 O ATOM 0 H ASP A 47 0.010 -6.450 8.144 1.00 0.00 H new ATOM 0 HA ASP A 47 1.413 -8.951 8.113 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.365 -6.655 8.678 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.475 -6.727 10.186 1.00 0.00 H new ATOM 738 N LYS A 48 -1.064 -8.436 10.127 1.00 0.00 N ATOM 739 CA LYS A 48 -1.916 -9.009 11.154 1.00 0.00 C ATOM 740 C LYS A 48 -2.055 -10.514 10.915 1.00 0.00 C ATOM 741 O LYS A 48 -1.220 -11.297 11.363 1.00 0.00 O ATOM 742 CB LYS A 48 -3.255 -8.270 11.212 1.00 0.00 C ATOM 743 CG LYS A 48 -3.090 -6.887 11.843 1.00 0.00 C ATOM 744 CD LYS A 48 -3.788 -6.817 13.204 1.00 0.00 C ATOM 745 CE LYS A 48 -4.916 -5.785 13.188 1.00 0.00 C ATOM 746 NZ LYS A 48 -5.456 -5.586 14.553 1.00 0.00 N ATOM 0 H LYS A 48 -1.464 -7.636 9.638 1.00 0.00 H new ATOM 0 HA LYS A 48 -1.464 -8.883 12.138 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.662 -8.169 10.206 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.972 -8.854 11.789 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.030 -6.662 11.962 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.504 -6.129 11.179 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.190 -7.797 13.461 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.063 -6.557 13.976 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.545 -4.838 12.796 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.711 -6.117 12.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.221 -4.882 14.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.828 -6.488 14.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.698 -5.248 15.180 1.00 0.00 H new ATOM 758 N LYS A 49 -3.116 -10.873 10.207 1.00 0.00 N ATOM 759 CA LYS A 49 -3.376 -12.271 9.903 1.00 0.00 C ATOM 760 C LYS A 49 -3.661 -12.417 8.406 1.00 0.00 C ATOM 761 O LYS A 49 -4.796 -12.676 8.010 1.00 0.00 O ATOM 762 CB LYS A 49 -4.490 -12.816 10.798 1.00 0.00 C ATOM 763 CG LYS A 49 -3.937 -13.816 11.814 1.00 0.00 C ATOM 764 CD LYS A 49 -4.639 -13.671 13.165 1.00 0.00 C ATOM 765 CE LYS A 49 -4.539 -14.964 13.977 1.00 0.00 C ATOM 766 NZ LYS A 49 -5.824 -15.698 13.944 1.00 0.00 N ATOM 0 H LYS A 49 -3.806 -10.220 9.835 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.498 -12.879 10.122 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.977 -11.993 11.321 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -5.251 -13.299 10.185 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.069 -14.831 11.439 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.866 -13.659 11.938 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.191 -12.850 13.725 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.687 -13.416 13.009 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.744 -15.592 13.575 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.272 -14.733 15.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.738 -16.573 14.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.574 -15.103 14.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.063 -15.935 12.960 1.00 0.00 H new ATOM 778 N TYR A 50 -2.611 -12.244 7.616 1.00 0.00 N ATOM 779 CA TYR A 50 -2.734 -12.355 6.173 1.00 0.00 C ATOM 780 C TYR A 50 -1.554 -13.124 5.579 1.00 0.00 C ATOM 781 O TYR A 50 -1.725 -14.226 5.057 1.00 0.00 O ATOM 782 CB TYR A 50 -2.714 -10.921 5.637 1.00 0.00 C ATOM 783 CG TYR A 50 -3.550 -10.718 4.372 1.00 0.00 C ATOM 784 CD1 TYR A 50 -4.825 -11.242 4.296 1.00 0.00 C ATOM 785 CD2 TYR A 50 -3.029 -10.012 3.307 1.00 0.00 C ATOM 786 CE1 TYR A 50 -5.612 -11.051 3.105 1.00 0.00 C ATOM 787 CE2 TYR A 50 -3.816 -9.820 2.116 1.00 0.00 C ATOM 788 CZ TYR A 50 -5.068 -10.350 2.074 1.00 0.00 C ATOM 789 OH TYR A 50 -5.811 -10.169 0.949 1.00 0.00 O ATOM 0 H TYR A 50 -1.671 -12.028 7.949 1.00 0.00 H new ATOM 0 HA TYR A 50 -3.646 -12.890 5.906 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.079 -10.249 6.413 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -1.683 -10.636 5.428 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.232 -11.795 5.130 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.031 -9.603 3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.611 -11.455 3.032 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.421 -9.268 1.276 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.806 -9.220 0.703 1.00 0.00 H new ATOM 799 N ASN A 51 -0.381 -12.515 5.678 1.00 0.00 N ATOM 800 CA ASN A 51 0.828 -13.130 5.158 1.00 0.00 C ATOM 801 C ASN A 51 2.033 -12.256 5.511 1.00 0.00 C ATOM 802 O ASN A 51 2.670 -11.685 4.628 1.00 0.00 O ATOM 803 CB ASN A 51 0.769 -13.259 3.635 1.00 0.00 C ATOM 804 CG ASN A 51 1.653 -14.409 3.146 1.00 0.00 C ATOM 805 OD1 ASN A 51 2.551 -14.868 3.831 1.00 0.00 O ATOM 806 ND2 ASN A 51 1.348 -14.845 1.927 1.00 0.00 N ATOM 0 H ASN A 51 -0.243 -11.602 6.111 1.00 0.00 H new ATOM 0 HA ASN A 51 0.919 -14.122 5.601 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.261 -13.429 3.321 1.00 0.00 H new ATOM 0 HB3 ASN A 51 1.093 -12.326 3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.880 -15.610 1.511 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.582 -14.415 1.408 1.00 0.00 H new ATOM 813 N PRO A 52 2.315 -12.176 6.839 1.00 0.00 N ATOM 814 CA PRO A 52 3.432 -11.380 7.320 1.00 0.00 C ATOM 815 C PRO A 52 4.763 -12.081 7.044 1.00 0.00 C ATOM 816 O PRO A 52 4.799 -13.290 6.817 1.00 0.00 O ATOM 817 CB PRO A 52 3.162 -11.180 8.803 1.00 0.00 C ATOM 818 CG PRO A 52 2.160 -12.253 9.192 1.00 0.00 C ATOM 819 CD PRO A 52 1.583 -12.838 7.914 1.00 0.00 C ATOM 0 HA PRO A 52 3.515 -10.420 6.811 1.00 0.00 H new ATOM 0 HB2 PRO A 52 4.080 -11.274 9.383 1.00 0.00 H new ATOM 0 HB3 PRO A 52 2.763 -10.184 8.997 1.00 0.00 H new ATOM 0 HG2 PRO A 52 2.644 -13.031 9.783 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.368 -11.830 9.809 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.718 -13.919 7.877 1.00 0.00 H new ATOM 0 HD3 PRO A 52 0.512 -12.648 7.840 1.00 0.00 H new ATOM 827 N THR A 53 5.828 -11.293 7.071 1.00 0.00 N ATOM 828 CA THR A 53 5.699 -9.871 7.348 1.00 0.00 C ATOM 829 C THR A 53 5.666 -9.075 6.041 1.00 0.00 C ATOM 830 O THR A 53 6.220 -9.508 5.032 1.00 0.00 O ATOM 831 CB THR A 53 6.844 -9.465 8.277 1.00 0.00 C ATOM 832 OG1 THR A 53 6.825 -8.041 8.250 1.00 0.00 O ATOM 833 CG2 THR A 53 8.217 -9.831 7.709 1.00 0.00 C ATOM 0 H THR A 53 6.783 -11.611 6.906 1.00 0.00 H new ATOM 0 HA THR A 53 4.758 -9.649 7.852 1.00 0.00 H new ATOM 0 HB THR A 53 6.713 -9.946 9.246 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.010 -7.716 8.687 1.00 0.00 H new ATOM 0 HG21 THR A 53 8.994 -9.521 8.408 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.273 -10.909 7.559 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.363 -9.324 6.755 1.00 0.00 H new ATOM 841 N TRP A 54 5.008 -7.927 6.103 1.00 0.00 N ATOM 842 CA TRP A 54 4.894 -7.066 4.938 1.00 0.00 C ATOM 843 C TRP A 54 5.868 -5.900 5.114 1.00 0.00 C ATOM 844 O TRP A 54 6.379 -5.674 6.210 1.00 0.00 O ATOM 845 CB TRP A 54 3.447 -6.612 4.731 1.00 0.00 C ATOM 846 CG TRP A 54 2.467 -7.756 4.463 1.00 0.00 C ATOM 847 CD1 TRP A 54 2.041 -8.695 5.318 1.00 0.00 C ATOM 848 CD2 TRP A 54 1.806 -8.046 3.213 1.00 0.00 C ATOM 849 NE1 TRP A 54 1.155 -9.565 4.714 1.00 0.00 N ATOM 850 CE2 TRP A 54 1.009 -9.157 3.394 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.879 -7.390 1.971 1.00 0.00 C ATOM 852 CZ2 TRP A 54 0.223 -9.711 2.375 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.088 -7.956 0.964 1.00 0.00 C ATOM 854 CH2 TRP A 54 0.280 -9.075 1.129 1.00 0.00 C ATOM 0 H TRP A 54 4.548 -7.573 6.942 1.00 0.00 H new ATOM 0 HA TRP A 54 5.161 -7.608 4.031 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.119 -6.066 5.615 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.412 -5.914 3.894 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.352 -8.763 6.350 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.693 -10.360 5.155 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.496 -6.519 1.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -0.394 -10.582 2.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.107 -7.490 -0.010 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -0.301 -9.452 0.300 1.00 0.00 H new ATOM 865 N HIS A 55 6.095 -5.189 4.019 1.00 0.00 N ATOM 866 CA HIS A 55 6.998 -4.052 4.039 1.00 0.00 C ATOM 867 C HIS A 55 6.434 -2.932 3.161 1.00 0.00 C ATOM 868 O HIS A 55 6.259 -3.111 1.957 1.00 0.00 O ATOM 869 CB HIS A 55 8.411 -4.472 3.629 1.00 0.00 C ATOM 870 CG HIS A 55 9.057 -5.457 4.572 1.00 0.00 C ATOM 871 ND1 HIS A 55 9.224 -5.203 5.922 1.00 0.00 N ATOM 872 CD2 HIS A 55 9.575 -6.700 4.347 1.00 0.00 C ATOM 873 CE1 HIS A 55 9.817 -6.251 6.475 1.00 0.00 C ATOM 874 NE2 HIS A 55 10.035 -7.176 5.497 1.00 0.00 N ATOM 0 H HIS A 55 5.669 -5.379 3.112 1.00 0.00 H new ATOM 0 HA HIS A 55 7.077 -3.665 5.055 1.00 0.00 H new ATOM 0 HB2 HIS A 55 8.374 -4.911 2.632 1.00 0.00 H new ATOM 0 HB3 HIS A 55 9.038 -3.583 3.563 1.00 0.00 H new ATOM 0 HD2 HIS A 55 9.605 -7.209 3.395 1.00 0.00 H new ATOM 0 HE1 HIS A 55 10.081 -6.354 7.517 1.00 0.00 H new ATOM 0 HE2 HIS A 55 10.479 -8.085 5.628 1.00 0.00 H new ATOM 882 N CYS A 56 6.165 -1.804 3.799 1.00 0.00 N ATOM 883 CA CYS A 56 5.625 -0.654 3.093 1.00 0.00 C ATOM 884 C CYS A 56 6.716 0.415 3.007 1.00 0.00 C ATOM 885 O CYS A 56 7.530 0.549 3.917 1.00 0.00 O ATOM 886 CB CYS A 56 4.356 -0.124 3.763 1.00 0.00 C ATOM 887 SG CYS A 56 3.422 0.927 2.592 1.00 0.00 S ATOM 0 H CYS A 56 6.311 -1.661 4.798 1.00 0.00 H new ATOM 0 HA CYS A 56 5.329 -0.949 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.734 -0.956 4.093 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.617 0.451 4.652 1.00 0.00 H new ATOM 0 HG CYS A 56 2.345 1.370 3.170 1.00 0.00 H new ATOM 893 N ILE A 57 6.696 1.147 1.902 1.00 0.00 N ATOM 894 CA ILE A 57 7.673 2.199 1.685 1.00 0.00 C ATOM 895 C ILE A 57 6.955 3.469 1.226 1.00 0.00 C ATOM 896 O ILE A 57 5.840 3.405 0.710 1.00 0.00 O ATOM 897 CB ILE A 57 8.764 1.728 0.722 1.00 0.00 C ATOM 898 CG1 ILE A 57 9.689 0.711 1.396 1.00 0.00 C ATOM 899 CG2 ILE A 57 9.541 2.915 0.149 1.00 0.00 C ATOM 900 CD1 ILE A 57 10.619 1.396 2.398 1.00 0.00 C ATOM 0 H ILE A 57 6.019 1.032 1.148 1.00 0.00 H new ATOM 0 HA ILE A 57 8.185 2.440 2.616 1.00 0.00 H new ATOM 0 HB ILE A 57 8.284 1.223 -0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.093 -0.046 1.906 1.00 0.00 H new ATOM 0 HG13 ILE A 57 10.280 0.195 0.640 1.00 0.00 H new ATOM 0 HG21 ILE A 57 10.310 2.552 -0.532 1.00 0.00 H new ATOM 0 HG22 ILE A 57 8.858 3.570 -0.391 1.00 0.00 H new ATOM 0 HG23 ILE A 57 10.009 3.470 0.962 1.00 0.00 H new ATOM 0 HD11 ILE A 57 11.265 0.651 2.862 1.00 0.00 H new ATOM 0 HD12 ILE A 57 11.231 2.135 1.880 1.00 0.00 H new ATOM 0 HD13 ILE A 57 10.025 1.891 3.166 1.00 0.00 H new ATOM 912 N VAL A 58 7.622 4.596 1.430 1.00 0.00 N ATOM 913 CA VAL A 58 7.062 5.879 1.043 1.00 0.00 C ATOM 914 C VAL A 58 8.144 6.720 0.360 1.00 0.00 C ATOM 915 O VAL A 58 9.271 6.259 0.182 1.00 0.00 O ATOM 916 CB VAL A 58 6.447 6.570 2.262 1.00 0.00 C ATOM 917 CG1 VAL A 58 7.499 7.382 3.020 1.00 0.00 C ATOM 918 CG2 VAL A 58 5.265 7.452 1.853 1.00 0.00 C ATOM 0 H VAL A 58 8.546 4.646 1.859 1.00 0.00 H new ATOM 0 HA VAL A 58 6.256 5.742 0.322 1.00 0.00 H new ATOM 0 HB VAL A 58 6.073 5.797 2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 58 7.036 7.863 3.882 1.00 0.00 H new ATOM 0 HG12 VAL A 58 8.295 6.719 3.359 1.00 0.00 H new ATOM 0 HG13 VAL A 58 7.916 8.143 2.360 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.846 7.932 2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 58 5.606 8.215 1.153 1.00 0.00 H new ATOM 0 HG23 VAL A 58 4.501 6.838 1.377 1.00 0.00 H new ATOM 1108 N ARG A 71 6.800 -10.810 -3.248 1.00 0.00 N ATOM 1109 CA ARG A 71 5.652 -11.642 -3.567 1.00 0.00 C ATOM 1110 C ARG A 71 4.529 -10.792 -4.163 1.00 0.00 C ATOM 1111 O ARG A 71 4.235 -10.891 -5.354 1.00 0.00 O ATOM 1112 CB ARG A 71 5.130 -12.363 -2.322 1.00 0.00 C ATOM 1113 CG ARG A 71 5.919 -13.649 -2.062 1.00 0.00 C ATOM 1114 CD ARG A 71 6.053 -13.915 -0.561 1.00 0.00 C ATOM 1115 NE ARG A 71 4.813 -14.540 -0.046 1.00 0.00 N ATOM 1116 CZ ARG A 71 4.474 -15.830 -0.251 1.00 0.00 C ATOM 1117 NH1 ARG A 71 5.280 -16.646 -0.965 1.00 0.00 N ATOM 1118 NH2 ARG A 71 3.343 -16.283 0.257 1.00 0.00 N ATOM 0 HA ARG A 71 5.975 -12.386 -4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 71 5.206 -11.704 -1.457 1.00 0.00 H new ATOM 0 HB3 ARG A 71 4.074 -12.600 -2.450 1.00 0.00 H new ATOM 0 HG2 ARG A 71 5.418 -14.490 -2.541 1.00 0.00 H new ATOM 0 HG3 ARG A 71 6.909 -13.570 -2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.905 -14.569 -0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 71 6.246 -12.981 -0.033 1.00 0.00 H new ATOM 0 HE ARG A 71 4.175 -13.959 0.498 1.00 0.00 H new ATOM 0 HH11 ARG A 71 6.152 -16.288 -1.354 1.00 0.00 H new ATOM 0 HH12 ARG A 71 5.016 -17.620 -1.115 1.00 0.00 H new ATOM 0 HH21 ARG A 71 2.740 -15.661 0.795 1.00 0.00 H new ATOM 0 HH22 ARG A 71 3.072 -17.255 0.111 1.00 0.00 H new ATOM 1131 N HIS A 72 3.930 -9.976 -3.309 1.00 0.00 N ATOM 1132 CA HIS A 72 2.846 -9.108 -3.737 1.00 0.00 C ATOM 1133 C HIS A 72 3.156 -7.664 -3.336 1.00 0.00 C ATOM 1134 O HIS A 72 3.609 -7.409 -2.222 1.00 0.00 O ATOM 1135 CB HIS A 72 1.505 -9.601 -3.186 1.00 0.00 C ATOM 1136 CG HIS A 72 0.694 -10.403 -4.174 1.00 0.00 C ATOM 1137 ND1 HIS A 72 0.688 -10.134 -5.532 1.00 0.00 N ATOM 1138 CD2 HIS A 72 -0.137 -11.469 -3.989 1.00 0.00 C ATOM 1139 CE1 HIS A 72 -0.115 -11.006 -6.127 1.00 0.00 C ATOM 1140 NE2 HIS A 72 -0.625 -11.830 -5.169 1.00 0.00 N ATOM 0 H HIS A 72 4.175 -9.897 -2.322 1.00 0.00 H new ATOM 0 HA HIS A 72 2.760 -9.137 -4.823 1.00 0.00 H new ATOM 0 HB2 HIS A 72 1.689 -10.212 -2.302 1.00 0.00 H new ATOM 0 HB3 HIS A 72 0.918 -8.741 -2.863 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -0.360 -11.939 -3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -0.327 -11.054 -7.185 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -1.275 -12.599 -5.332 1.00 0.00 H new ATOM 1148 N PHE A 73 2.899 -6.758 -4.268 1.00 0.00 N ATOM 1149 CA PHE A 73 3.144 -5.346 -4.027 1.00 0.00 C ATOM 1150 C PHE A 73 2.099 -4.479 -4.732 1.00 0.00 C ATOM 1151 O PHE A 73 1.353 -4.967 -5.581 1.00 0.00 O ATOM 1152 CB PHE A 73 4.525 -5.027 -4.603 1.00 0.00 C ATOM 1153 CG PHE A 73 4.842 -5.764 -5.906 1.00 0.00 C ATOM 1154 CD1 PHE A 73 5.124 -7.095 -5.882 1.00 0.00 C ATOM 1155 CD2 PHE A 73 4.841 -5.090 -7.086 1.00 0.00 C ATOM 1156 CE1 PHE A 73 5.417 -7.779 -7.093 1.00 0.00 C ATOM 1157 CE2 PHE A 73 5.134 -5.775 -8.295 1.00 0.00 C ATOM 1158 CZ PHE A 73 5.416 -7.104 -8.273 1.00 0.00 C ATOM 0 H PHE A 73 2.524 -6.974 -5.191 1.00 0.00 H new ATOM 0 HA PHE A 73 3.090 -5.137 -2.959 1.00 0.00 H new ATOM 0 HB2 PHE A 73 4.595 -3.954 -4.779 1.00 0.00 H new ATOM 0 HB3 PHE A 73 5.283 -5.279 -3.862 1.00 0.00 H new ATOM 0 HD1 PHE A 73 5.125 -7.631 -4.944 1.00 0.00 H new ATOM 0 HD2 PHE A 73 4.617 -4.034 -7.104 1.00 0.00 H new ATOM 0 HE1 PHE A 73 5.641 -8.835 -7.076 1.00 0.00 H new ATOM 0 HE2 PHE A 73 5.133 -5.239 -9.233 1.00 0.00 H new ATOM 0 HZ PHE A 73 5.639 -7.624 -9.193 1.00 0.00 H new ATOM 1168 N ILE A 74 2.078 -3.209 -4.356 1.00 0.00 N ATOM 1169 CA ILE A 74 1.138 -2.270 -4.941 1.00 0.00 C ATOM 1170 C ILE A 74 1.634 -0.843 -4.706 1.00 0.00 C ATOM 1171 O ILE A 74 1.826 -0.429 -3.564 1.00 0.00 O ATOM 1172 CB ILE A 74 -0.275 -2.525 -4.410 1.00 0.00 C ATOM 1173 CG1 ILE A 74 -1.159 -1.290 -4.588 1.00 0.00 C ATOM 1174 CG2 ILE A 74 -0.236 -2.997 -2.956 1.00 0.00 C ATOM 1175 CD1 ILE A 74 -2.637 -1.678 -4.659 1.00 0.00 C ATOM 0 H ILE A 74 2.698 -2.808 -3.652 1.00 0.00 H new ATOM 0 HA ILE A 74 1.080 -2.413 -6.020 1.00 0.00 H new ATOM 0 HB ILE A 74 -0.721 -3.327 -4.998 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -1.000 -0.602 -3.758 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -0.874 -0.763 -5.498 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -1.252 -3.171 -2.603 1.00 0.00 H new ATOM 0 HG22 ILE A 74 0.335 -3.923 -2.889 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.237 -2.234 -2.338 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -3.243 -0.781 -4.786 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -2.797 -2.347 -5.505 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -2.925 -2.183 -3.737 1.00 0.00 H new ATOM 1187 N TYR A 75 1.829 -0.130 -5.805 1.00 0.00 N ATOM 1188 CA TYR A 75 2.301 1.244 -5.733 1.00 0.00 C ATOM 1189 C TYR A 75 1.239 2.216 -6.252 1.00 0.00 C ATOM 1190 O TYR A 75 0.957 2.251 -7.450 1.00 0.00 O ATOM 1191 CB TYR A 75 3.530 1.316 -6.642 1.00 0.00 C ATOM 1192 CG TYR A 75 3.845 2.724 -7.150 1.00 0.00 C ATOM 1193 CD1 TYR A 75 4.674 3.552 -6.423 1.00 0.00 C ATOM 1194 CD2 TYR A 75 3.299 3.165 -8.339 1.00 0.00 C ATOM 1195 CE1 TYR A 75 4.970 4.877 -6.902 1.00 0.00 C ATOM 1196 CE2 TYR A 75 3.596 4.491 -8.819 1.00 0.00 C ATOM 1197 CZ TYR A 75 4.416 5.281 -8.076 1.00 0.00 C ATOM 1198 OH TYR A 75 4.697 6.532 -8.530 1.00 0.00 O ATOM 0 H TYR A 75 1.669 -0.477 -6.751 1.00 0.00 H new ATOM 0 HA TYR A 75 2.527 1.519 -4.703 1.00 0.00 H new ATOM 0 HB2 TYR A 75 4.394 0.935 -6.098 1.00 0.00 H new ATOM 0 HB3 TYR A 75 3.376 0.658 -7.497 1.00 0.00 H new ATOM 0 HD1 TYR A 75 5.102 3.206 -5.493 1.00 0.00 H new ATOM 0 HD2 TYR A 75 2.650 2.517 -8.909 1.00 0.00 H new ATOM 0 HE1 TYR A 75 5.617 5.535 -6.341 1.00 0.00 H new ATOM 0 HE2 TYR A 75 3.177 4.849 -9.748 1.00 0.00 H new ATOM 0 HH TYR A 75 4.983 6.484 -9.466 1.00 0.00 H new ATOM 1208 N PHE A 76 0.680 2.981 -5.326 1.00 0.00 N ATOM 1209 CA PHE A 76 -0.344 3.951 -5.677 1.00 0.00 C ATOM 1210 C PHE A 76 -0.155 5.254 -4.895 1.00 0.00 C ATOM 1211 O PHE A 76 0.776 5.375 -4.100 1.00 0.00 O ATOM 1212 CB PHE A 76 -1.692 3.335 -5.298 1.00 0.00 C ATOM 1213 CG PHE A 76 -1.743 2.777 -3.875 1.00 0.00 C ATOM 1214 CD1 PHE A 76 -0.984 1.701 -3.538 1.00 0.00 C ATOM 1215 CD2 PHE A 76 -2.549 3.358 -2.947 1.00 0.00 C ATOM 1216 CE1 PHE A 76 -1.032 1.183 -2.216 1.00 0.00 C ATOM 1217 CE2 PHE A 76 -2.597 2.840 -1.624 1.00 0.00 C ATOM 1218 CZ PHE A 76 -1.838 1.765 -1.287 1.00 0.00 C ATOM 0 H PHE A 76 0.916 2.949 -4.334 1.00 0.00 H new ATOM 0 HA PHE A 76 -0.287 4.184 -6.740 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -2.469 4.091 -5.409 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -1.924 2.534 -6.000 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -0.344 1.240 -4.276 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -3.153 4.213 -3.215 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -0.429 0.328 -1.949 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -3.237 3.301 -0.887 1.00 0.00 H new ATOM 0 HZ PHE A 76 -1.874 1.372 -0.282 1.00 0.00 H new ATOM 1228 N TYR A 77 -1.053 6.194 -5.149 1.00 0.00 N ATOM 1229 CA TYR A 77 -0.997 7.483 -4.480 1.00 0.00 C ATOM 1230 C TYR A 77 -2.025 7.558 -3.350 1.00 0.00 C ATOM 1231 O TYR A 77 -3.221 7.387 -3.582 1.00 0.00 O ATOM 1232 CB TYR A 77 -1.348 8.525 -5.542 1.00 0.00 C ATOM 1233 CG TYR A 77 -0.884 9.942 -5.199 1.00 0.00 C ATOM 1234 CD1 TYR A 77 0.459 10.209 -5.040 1.00 0.00 C ATOM 1235 CD2 TYR A 77 -1.812 10.954 -5.050 1.00 0.00 C ATOM 1236 CE1 TYR A 77 0.895 11.544 -4.716 1.00 0.00 C ATOM 1237 CE2 TYR A 77 -1.376 12.288 -4.728 1.00 0.00 C ATOM 1238 CZ TYR A 77 -0.045 12.518 -4.576 1.00 0.00 C ATOM 1239 OH TYR A 77 0.367 13.778 -4.271 1.00 0.00 O ATOM 0 H TYR A 77 -1.824 6.089 -5.809 1.00 0.00 H new ATOM 0 HA TYR A 77 -0.012 7.647 -4.044 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -0.902 8.227 -6.491 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -2.428 8.532 -5.686 1.00 0.00 H new ATOM 0 HD1 TYR A 77 1.185 9.418 -5.158 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -2.864 10.745 -5.175 1.00 0.00 H new ATOM 0 HE1 TYR A 77 1.944 11.766 -4.587 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -2.091 13.089 -4.610 1.00 0.00 H new ATOM 0 HH TYR A 77 1.136 13.733 -3.665 1.00 0.00 H new ATOM 1249 N LEU A 78 -1.523 7.814 -2.150 1.00 0.00 N ATOM 1250 CA LEU A 78 -2.383 7.914 -0.984 1.00 0.00 C ATOM 1251 C LEU A 78 -2.521 9.384 -0.583 1.00 0.00 C ATOM 1252 O LEU A 78 -1.570 9.989 -0.090 1.00 0.00 O ATOM 1253 CB LEU A 78 -1.868 7.014 0.141 1.00 0.00 C ATOM 1254 CG LEU A 78 -2.919 6.155 0.848 1.00 0.00 C ATOM 1255 CD1 LEU A 78 -3.864 5.504 -0.163 1.00 0.00 C ATOM 1256 CD2 LEU A 78 -2.256 5.122 1.762 1.00 0.00 C ATOM 0 H LEU A 78 -0.531 7.955 -1.961 1.00 0.00 H new ATOM 0 HA LEU A 78 -3.384 7.551 -1.216 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.104 6.354 -0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -1.379 7.641 0.886 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.524 6.805 1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.601 4.899 0.365 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -4.374 6.279 -0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -3.292 4.870 -0.840 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -3.024 4.524 2.253 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.613 4.471 1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -1.658 5.634 2.516 1.00 0.00 H new ATOM 1268 N GLY A 79 -3.714 9.916 -0.806 1.00 0.00 N ATOM 1269 CA GLY A 79 -3.988 11.304 -0.475 1.00 0.00 C ATOM 1270 C GLY A 79 -3.198 12.251 -1.379 1.00 0.00 C ATOM 1271 O GLY A 79 -3.617 12.537 -2.501 1.00 0.00 O ATOM 0 H GLY A 79 -4.502 9.411 -1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -5.055 11.502 -0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -3.729 11.491 0.567 1.00 0.00 H new ATOM 1275 N GLN A 80 -2.070 12.711 -0.861 1.00 0.00 N ATOM 1276 CA GLN A 80 -1.218 13.621 -1.608 1.00 0.00 C ATOM 1277 C GLN A 80 0.223 13.105 -1.624 1.00 0.00 C ATOM 1278 O GLN A 80 1.144 13.837 -1.984 1.00 0.00 O ATOM 1279 CB GLN A 80 -1.287 15.036 -1.030 1.00 0.00 C ATOM 1280 CG GLN A 80 -0.797 15.062 0.419 1.00 0.00 C ATOM 1281 CD GLN A 80 0.496 15.872 0.546 1.00 0.00 C ATOM 1282 OE1 GLN A 80 0.882 16.617 -0.341 1.00 0.00 O ATOM 1283 NE2 GLN A 80 1.140 15.685 1.693 1.00 0.00 N ATOM 0 H GLN A 80 -1.725 12.471 0.068 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.579 13.666 -2.635 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -0.680 15.710 -1.635 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.313 15.402 -1.077 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -1.566 15.495 1.059 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -0.628 14.043 0.768 1.00 0.00 H new ATOM 0 HE21 GLN A 80 0.761 15.047 2.393 1.00 0.00 H new ATOM 0 HE22 GLN A 80 2.013 16.180 1.874 1.00 0.00 H new ATOM 1292 N VAL A 81 0.372 11.849 -1.229 1.00 0.00 N ATOM 1293 CA VAL A 81 1.685 11.227 -1.195 1.00 0.00 C ATOM 1294 C VAL A 81 1.628 9.884 -1.926 1.00 0.00 C ATOM 1295 O VAL A 81 0.578 9.496 -2.437 1.00 0.00 O ATOM 1296 CB VAL A 81 2.166 11.102 0.252 1.00 0.00 C ATOM 1297 CG1 VAL A 81 1.725 9.770 0.862 1.00 0.00 C ATOM 1298 CG2 VAL A 81 3.684 11.270 0.341 1.00 0.00 C ATOM 0 H VAL A 81 -0.394 11.246 -0.930 1.00 0.00 H new ATOM 0 HA VAL A 81 2.416 11.847 -1.714 1.00 0.00 H new ATOM 0 HB VAL A 81 1.706 11.904 0.829 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.079 9.706 1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 81 0.637 9.706 0.848 1.00 0.00 H new ATOM 0 HG13 VAL A 81 2.144 8.948 0.282 1.00 0.00 H new ATOM 0 HG21 VAL A 81 4.000 11.177 1.380 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.171 10.500 -0.257 1.00 0.00 H new ATOM 0 HG23 VAL A 81 3.964 12.253 -0.037 1.00 0.00 H new ATOM 1308 N ALA A 82 2.769 9.211 -1.949 1.00 0.00 N ATOM 1309 CA ALA A 82 2.861 7.919 -2.608 1.00 0.00 C ATOM 1310 C ALA A 82 2.941 6.816 -1.550 1.00 0.00 C ATOM 1311 O ALA A 82 3.247 7.086 -0.390 1.00 0.00 O ATOM 1312 CB ALA A 82 4.066 7.912 -3.551 1.00 0.00 C ATOM 0 H ALA A 82 3.637 9.536 -1.522 1.00 0.00 H new ATOM 0 HA ALA A 82 1.973 7.732 -3.212 1.00 0.00 H new ATOM 0 HB1 ALA A 82 4.135 6.943 -4.045 1.00 0.00 H new ATOM 0 HB2 ALA A 82 3.946 8.694 -4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.976 8.094 -2.980 1.00 0.00 H new ATOM 1318 N ILE A 83 2.662 5.598 -1.988 1.00 0.00 N ATOM 1319 CA ILE A 83 2.699 4.454 -1.093 1.00 0.00 C ATOM 1320 C ILE A 83 2.967 3.185 -1.906 1.00 0.00 C ATOM 1321 O ILE A 83 2.210 2.855 -2.817 1.00 0.00 O ATOM 1322 CB ILE A 83 1.421 4.389 -0.255 1.00 0.00 C ATOM 1323 CG1 ILE A 83 1.689 3.734 1.101 1.00 0.00 C ATOM 1324 CG2 ILE A 83 0.299 3.683 -1.020 1.00 0.00 C ATOM 1325 CD1 ILE A 83 0.928 4.453 2.218 1.00 0.00 C ATOM 0 H ILE A 83 2.409 5.378 -2.951 1.00 0.00 H new ATOM 0 HA ILE A 83 3.516 4.554 -0.379 1.00 0.00 H new ATOM 0 HB ILE A 83 1.087 5.408 -0.061 1.00 0.00 H new ATOM 0 HG12 ILE A 83 1.390 2.686 1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 83 2.758 3.754 1.313 1.00 0.00 H new ATOM 0 HG21 ILE A 83 -0.598 3.650 -0.402 1.00 0.00 H new ATOM 0 HG22 ILE A 83 0.086 4.228 -1.940 1.00 0.00 H new ATOM 0 HG23 ILE A 83 0.609 2.667 -1.264 1.00 0.00 H new ATOM 0 HD11 ILE A 83 1.136 3.967 3.171 1.00 0.00 H new ATOM 0 HD12 ILE A 83 1.247 5.494 2.264 1.00 0.00 H new ATOM 0 HD13 ILE A 83 -0.142 4.410 2.015 1.00 0.00 H new ATOM 1337 N LEU A 84 4.049 2.508 -1.545 1.00 0.00 N ATOM 1338 CA LEU A 84 4.427 1.283 -2.230 1.00 0.00 C ATOM 1339 C LEU A 84 4.534 0.148 -1.210 1.00 0.00 C ATOM 1340 O LEU A 84 5.528 0.045 -0.493 1.00 0.00 O ATOM 1341 CB LEU A 84 5.701 1.498 -3.049 1.00 0.00 C ATOM 1342 CG LEU A 84 6.965 1.823 -2.250 1.00 0.00 C ATOM 1343 CD1 LEU A 84 8.041 0.758 -2.470 1.00 0.00 C ATOM 1344 CD2 LEU A 84 7.474 3.228 -2.576 1.00 0.00 C ATOM 0 H LEU A 84 4.674 2.785 -0.788 1.00 0.00 H new ATOM 0 HA LEU A 84 3.660 0.995 -2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 84 5.888 0.599 -3.637 1.00 0.00 H new ATOM 0 HB3 LEU A 84 5.523 2.309 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 84 6.712 1.811 -1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 84 8.929 1.013 -1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 84 7.664 -0.212 -2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 84 8.298 0.714 -3.528 1.00 0.00 H new ATOM 0 HD21 LEU A 84 8.373 3.433 -1.995 1.00 0.00 H new ATOM 0 HD22 LEU A 84 7.706 3.293 -3.639 1.00 0.00 H new ATOM 0 HD23 LEU A 84 6.706 3.960 -2.327 1.00 0.00 H new ATOM 1356 N LEU A 85 3.497 -0.677 -1.179 1.00 0.00 N ATOM 1357 CA LEU A 85 3.463 -1.801 -0.259 1.00 0.00 C ATOM 1358 C LEU A 85 3.931 -3.064 -0.986 1.00 0.00 C ATOM 1359 O LEU A 85 3.673 -3.230 -2.177 1.00 0.00 O ATOM 1360 CB LEU A 85 2.077 -1.934 0.374 1.00 0.00 C ATOM 1361 CG LEU A 85 1.877 -3.130 1.308 1.00 0.00 C ATOM 1362 CD1 LEU A 85 1.757 -2.674 2.763 1.00 0.00 C ATOM 1363 CD2 LEU A 85 0.678 -3.972 0.870 1.00 0.00 C ATOM 0 H LEU A 85 2.675 -0.589 -1.776 1.00 0.00 H new ATOM 0 HA LEU A 85 4.152 -1.636 0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 85 1.866 -1.023 0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.339 -1.995 -0.426 1.00 0.00 H new ATOM 0 HG LEU A 85 2.759 -3.767 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.616 -3.543 3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 85 2.667 -2.150 3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.903 -2.004 2.865 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.558 -4.815 1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -0.223 -3.359 0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 85 0.844 -4.342 -0.142 1.00 0.00 H new ATOM 1375 N PHE A 86 4.611 -3.920 -0.238 1.00 0.00 N ATOM 1376 CA PHE A 86 5.118 -5.162 -0.797 1.00 0.00 C ATOM 1377 C PHE A 86 5.416 -6.179 0.307 1.00 0.00 C ATOM 1378 O PHE A 86 5.776 -5.801 1.422 1.00 0.00 O ATOM 1379 CB PHE A 86 6.418 -4.826 -1.531 1.00 0.00 C ATOM 1380 CG PHE A 86 7.423 -4.041 -0.686 1.00 0.00 C ATOM 1381 CD1 PHE A 86 7.308 -2.691 -0.572 1.00 0.00 C ATOM 1382 CD2 PHE A 86 8.432 -4.694 -0.048 1.00 0.00 C ATOM 1383 CE1 PHE A 86 8.242 -1.961 0.212 1.00 0.00 C ATOM 1384 CE2 PHE A 86 9.366 -3.965 0.736 1.00 0.00 C ATOM 1385 CZ PHE A 86 9.251 -2.614 0.849 1.00 0.00 C ATOM 0 H PHE A 86 4.823 -3.778 0.750 1.00 0.00 H new ATOM 0 HA PHE A 86 4.376 -5.599 -1.465 1.00 0.00 H new ATOM 0 HB2 PHE A 86 6.885 -5.753 -1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 86 6.180 -4.249 -2.424 1.00 0.00 H new ATOM 0 HD1 PHE A 86 6.506 -2.173 -1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 86 8.523 -5.766 -0.138 1.00 0.00 H new ATOM 0 HE1 PHE A 86 8.151 -0.889 0.302 1.00 0.00 H new ATOM 0 HE2 PHE A 86 10.167 -4.483 1.242 1.00 0.00 H new ATOM 0 HZ PHE A 86 9.961 -2.060 1.445 1.00 0.00 H new ATOM 1395 N LYS A 87 5.258 -7.447 -0.041 1.00 0.00 N ATOM 1396 CA LYS A 87 5.507 -8.519 0.906 1.00 0.00 C ATOM 1397 C LYS A 87 6.764 -9.284 0.488 1.00 0.00 C ATOM 1398 O LYS A 87 6.817 -9.849 -0.603 1.00 0.00 O ATOM 1399 CB LYS A 87 4.268 -9.406 1.050 1.00 0.00 C ATOM 1400 CG LYS A 87 4.653 -10.821 1.487 1.00 0.00 C ATOM 1401 CD LYS A 87 5.213 -10.821 2.912 1.00 0.00 C ATOM 1402 CE LYS A 87 5.517 -12.244 3.381 1.00 0.00 C ATOM 1403 NZ LYS A 87 4.322 -13.105 3.235 1.00 0.00 N ATOM 0 H LYS A 87 4.960 -7.756 -0.966 1.00 0.00 H new ATOM 0 HA LYS A 87 5.697 -8.111 1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 87 3.587 -8.969 1.780 1.00 0.00 H new ATOM 0 HB3 LYS A 87 3.734 -9.448 0.101 1.00 0.00 H new ATOM 0 HG2 LYS A 87 3.780 -11.472 1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 87 5.395 -11.228 0.801 1.00 0.00 H new ATOM 0 HD2 LYS A 87 6.122 -10.220 2.950 1.00 0.00 H new ATOM 0 HD3 LYS A 87 4.496 -10.357 3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 87 6.342 -12.656 2.800 1.00 0.00 H new ATOM 0 HE3 LYS A 87 5.837 -12.229 4.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 4.346 -13.857 3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 3.464 -12.532 3.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 4.316 -13.532 2.287 1.00 0.00 H new ATOM 1415 N SER A 88 7.746 -9.276 1.377 1.00 0.00 N ATOM 1416 CA SER A 88 9.000 -9.961 1.114 1.00 0.00 C ATOM 1417 C SER A 88 9.368 -10.854 2.300 1.00 0.00 C ATOM 1418 O SER A 88 10.122 -10.443 3.182 1.00 0.00 O ATOM 1419 CB SER A 88 10.125 -8.962 0.832 1.00 0.00 C ATOM 1420 OG SER A 88 11.352 -9.614 0.518 1.00 0.00 O ATOM 0 H SER A 88 7.699 -8.806 2.281 1.00 0.00 H new ATOM 0 HA SER A 88 8.871 -10.581 0.227 1.00 0.00 H new ATOM 0 HB2 SER A 88 9.836 -8.315 0.004 1.00 0.00 H new ATOM 0 HB3 SER A 88 10.267 -8.321 1.702 1.00 0.00 H new ATOM 0 HG SER A 88 12.044 -8.942 0.343 1.00 0.00 H new