USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 498 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 18 GLN : amide:sc= -1.72 K(o=-2.1,f=-9.7!) USER MOD Set 1.2: A 22 MET CE :methyl -120:sc= -0.419 (180deg=-0.0728) USER MOD Set 2.1: A 12 MET CE :methyl 143:sc= -1.97! (180deg=-4.19!) USER MOD Set 2.2: A 15 SER OG : rot 71:sc= 0.282 USER MOD Set 3.1: A 8 MET CE :methyl 166:sc= 0 (180deg=0) USER MOD Set 3.2: A 9 ASN :FLIP amide:sc= -0.482 F(o=-2.1!,f=-0.48) USER MOD Single : A 21 LYS NZ :NH3+ 145:sc= -0.964! (180deg=-3.79!) USER MOD Single : A 24 GLN : amide:sc= -0.181 X(o=-0.18,f=-0.053) USER MOD Single : A 26 ASN : amide:sc= -0.518 X(o=-0.52,f=-0.42) USER MOD Single : A 28 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00579) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.0178 X(o=-0.018,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0717 USER MOD Single : A 35 SER OG : rot 70:sc= 0.817 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.02 X(o=-0.02,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -12.311 7.314 -9.016 1.00 0.00 N ATOM 113 CA PRO A 7 -11.852 6.831 -7.709 1.00 0.00 C ATOM 114 C PRO A 7 -13.006 6.290 -6.861 1.00 0.00 C ATOM 115 O PRO A 7 -13.994 6.983 -6.620 1.00 0.00 O ATOM 116 CB PRO A 7 -11.243 8.079 -7.053 1.00 0.00 C ATOM 117 CG PRO A 7 -11.007 9.036 -8.173 1.00 0.00 C ATOM 118 CD PRO A 7 -12.084 8.757 -9.176 1.00 0.00 C ATOM 0 HA PRO A 7 -11.149 6.004 -7.804 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -11.919 8.502 -6.310 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.313 7.839 -6.538 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.055 10.067 -7.824 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.018 8.892 -8.609 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.986 9.334 -8.972 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.768 9.007 -10.189 1.00 0.00 H new ATOM 126 N MET A 8 -12.869 5.046 -6.425 1.00 0.00 N ATOM 127 CA MET A 8 -13.879 4.398 -5.598 1.00 0.00 C ATOM 128 C MET A 8 -13.721 4.828 -4.138 1.00 0.00 C ATOM 129 O MET A 8 -12.752 5.496 -3.791 1.00 0.00 O ATOM 130 CB MET A 8 -13.771 2.875 -5.746 1.00 0.00 C ATOM 131 CG MET A 8 -14.901 2.098 -5.086 1.00 0.00 C ATOM 132 SD MET A 8 -16.533 2.656 -5.604 1.00 0.00 S ATOM 133 CE MET A 8 -17.585 1.496 -4.732 1.00 0.00 C ATOM 0 H MET A 8 -12.060 4.460 -6.632 1.00 0.00 H new ATOM 0 HA MET A 8 -14.871 4.704 -5.930 1.00 0.00 H new ATOM 0 HB2 MET A 8 -13.746 2.626 -6.807 1.00 0.00 H new ATOM 0 HB3 MET A 8 -12.823 2.547 -5.319 1.00 0.00 H new ATOM 0 HG2 MET A 8 -14.793 1.039 -5.322 1.00 0.00 H new ATOM 0 HG3 MET A 8 -14.817 2.194 -4.003 1.00 0.00 H new ATOM 0 HE1 MET A 8 -18.614 1.856 -4.747 1.00 0.00 H new ATOM 0 HE2 MET A 8 -17.534 0.522 -5.218 1.00 0.00 H new ATOM 0 HE3 MET A 8 -17.248 1.404 -3.699 1.00 0.00 H new ATOM 143 N ASN A 9 -14.697 4.490 -3.300 1.00 0.00 N ATOM 144 CA ASN A 9 -14.661 4.846 -1.884 1.00 0.00 C ATOM 145 C ASN A 9 -13.526 4.140 -1.132 1.00 0.00 C ATOM 146 O ASN A 9 -13.042 3.082 -1.551 1.00 0.00 O ATOM 147 CB ASN A 9 -16.014 4.557 -1.216 1.00 0.00 C ATOM 148 CG ASN A 9 -16.521 3.136 -1.417 1.00 0.00 C ATOM 149 OD1 ASN A 9 -15.621 2.179 -1.503 1.00 0.00 O flip ATOM 150 ND2 ASN A 9 -17.724 2.904 -1.483 1.00 0.00 N flip ATOM 0 H ASN A 9 -15.527 3.967 -3.579 1.00 0.00 H new ATOM 0 HA ASN A 9 -14.463 5.916 -1.831 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -15.927 4.751 -0.147 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -16.755 5.254 -1.607 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -18.395 3.669 -1.413 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -18.053 1.947 -1.608 1.00 0.00 H new ATOM 157 N ALA A 10 -13.165 4.727 0.001 1.00 0.00 N ATOM 158 CA ALA A 10 -12.011 4.334 0.818 1.00 0.00 C ATOM 159 C ALA A 10 -11.842 2.828 1.068 1.00 0.00 C ATOM 160 O ALA A 10 -10.708 2.356 1.058 1.00 0.00 O ATOM 161 CB ALA A 10 -12.078 5.056 2.151 1.00 0.00 C ATOM 0 H ALA A 10 -13.679 5.515 0.394 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.138 4.621 0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.223 4.769 2.764 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.059 6.133 1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -13.000 4.786 2.665 1.00 0.00 H new ATOM 167 N PHE A 11 -12.910 2.064 1.315 1.00 0.00 N ATOM 168 CA PHE A 11 -12.722 0.634 1.605 1.00 0.00 C ATOM 169 C PHE A 11 -12.074 -0.066 0.422 1.00 0.00 C ATOM 170 O PHE A 11 -11.074 -0.770 0.569 1.00 0.00 O ATOM 171 CB PHE A 11 -14.032 -0.080 1.951 1.00 0.00 C ATOM 172 CG PHE A 11 -13.803 -1.501 2.403 1.00 0.00 C ATOM 173 CD1 PHE A 11 -13.369 -1.761 3.693 1.00 0.00 C ATOM 174 CD2 PHE A 11 -13.996 -2.570 1.540 1.00 0.00 C ATOM 175 CE1 PHE A 11 -13.129 -3.053 4.116 1.00 0.00 C ATOM 176 CE2 PHE A 11 -13.761 -3.869 1.959 1.00 0.00 C ATOM 177 CZ PHE A 11 -13.324 -4.109 3.251 1.00 0.00 C ATOM 0 H PHE A 11 -13.876 2.390 1.322 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.073 0.581 2.479 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.548 0.471 2.737 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -14.686 -0.079 1.079 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.216 -0.940 4.378 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.333 -2.387 0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.789 -3.237 5.124 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.918 -4.693 1.279 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.136 -5.120 3.580 1.00 0.00 H new ATOM 187 N MET A 12 -12.637 0.154 -0.755 1.00 0.00 N ATOM 188 CA MET A 12 -12.085 -0.416 -1.975 1.00 0.00 C ATOM 189 C MET A 12 -10.727 0.201 -2.256 1.00 0.00 C ATOM 190 O MET A 12 -9.817 -0.468 -2.749 1.00 0.00 O ATOM 191 CB MET A 12 -13.026 -0.194 -3.161 1.00 0.00 C ATOM 192 CG MET A 12 -14.340 -0.958 -3.070 1.00 0.00 C ATOM 193 SD MET A 12 -14.226 -2.670 -3.648 1.00 0.00 S ATOM 194 CE MET A 12 -13.285 -3.462 -2.342 1.00 0.00 C ATOM 0 H MET A 12 -13.473 0.721 -0.892 1.00 0.00 H new ATOM 0 HA MET A 12 -11.972 -1.491 -1.836 1.00 0.00 H new ATOM 0 HB2 MET A 12 -13.243 0.871 -3.243 1.00 0.00 H new ATOM 0 HB3 MET A 12 -12.512 -0.486 -4.077 1.00 0.00 H new ATOM 0 HG2 MET A 12 -14.681 -0.955 -2.035 1.00 0.00 H new ATOM 0 HG3 MET A 12 -15.096 -0.435 -3.656 1.00 0.00 H new ATOM 0 HE1 MET A 12 -13.663 -4.472 -2.182 1.00 0.00 H new ATOM 0 HE2 MET A 12 -12.234 -3.509 -2.628 1.00 0.00 H new ATOM 0 HE3 MET A 12 -13.386 -2.887 -1.421 1.00 0.00 H new ATOM 204 N VAL A 13 -10.596 1.478 -1.911 1.00 0.00 N ATOM 205 CA VAL A 13 -9.334 2.185 -2.050 1.00 0.00 C ATOM 206 C VAL A 13 -8.245 1.496 -1.263 1.00 0.00 C ATOM 207 O VAL A 13 -7.137 1.354 -1.734 1.00 0.00 O ATOM 208 CB VAL A 13 -9.416 3.643 -1.573 1.00 0.00 C ATOM 209 CG1 VAL A 13 -8.047 4.286 -1.627 1.00 0.00 C ATOM 210 CG2 VAL A 13 -10.389 4.429 -2.418 1.00 0.00 C ATOM 0 H VAL A 13 -11.355 2.044 -1.531 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.104 2.178 -3.115 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.772 3.647 -0.543 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.117 5.319 -1.287 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.361 3.737 -0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.676 4.266 -2.652 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.431 5.458 -2.062 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.060 4.417 -3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.379 3.980 -2.346 1.00 0.00 H new ATOM 220 N TRP A 14 -8.550 1.072 -0.058 1.00 0.00 N ATOM 221 CA TRP A 14 -7.545 0.419 0.744 1.00 0.00 C ATOM 222 C TRP A 14 -7.238 -0.961 0.193 1.00 0.00 C ATOM 223 O TRP A 14 -6.126 -1.446 0.314 1.00 0.00 O ATOM 224 CB TRP A 14 -7.950 0.363 2.213 1.00 0.00 C ATOM 225 CG TRP A 14 -6.922 1.000 3.096 1.00 0.00 C ATOM 226 CD1 TRP A 14 -6.129 2.067 2.779 1.00 0.00 C ATOM 227 CD2 TRP A 14 -6.575 0.624 4.431 1.00 0.00 C ATOM 228 NE1 TRP A 14 -5.302 2.368 3.832 1.00 0.00 N ATOM 229 CE2 TRP A 14 -5.556 1.501 4.858 1.00 0.00 C ATOM 230 CE3 TRP A 14 -7.022 -0.364 5.308 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -4.983 1.415 6.120 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -6.450 -0.449 6.563 1.00 0.00 C ATOM 233 CH2 TRP A 14 -5.440 0.437 6.958 1.00 0.00 C ATOM 0 H TRP A 14 -9.466 1.165 0.380 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.632 1.012 0.691 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.907 0.868 2.346 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.093 -0.675 2.512 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.150 2.596 1.838 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.610 3.117 3.847 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.801 -1.050 5.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -4.204 2.097 6.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.787 -1.211 7.250 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.013 0.345 7.946 1.00 0.00 H new ATOM 244 N SER A 15 -8.199 -1.583 -0.459 1.00 0.00 N ATOM 245 CA SER A 15 -7.933 -2.873 -1.049 1.00 0.00 C ATOM 246 C SER A 15 -6.949 -2.712 -2.212 1.00 0.00 C ATOM 247 O SER A 15 -5.826 -3.222 -2.176 1.00 0.00 O ATOM 248 CB SER A 15 -9.239 -3.505 -1.530 1.00 0.00 C ATOM 249 OG SER A 15 -10.220 -3.491 -0.504 1.00 0.00 O ATOM 0 H SER A 15 -9.146 -1.226 -0.590 1.00 0.00 H new ATOM 0 HA SER A 15 -7.488 -3.530 -0.302 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.610 -2.963 -2.400 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.055 -4.531 -1.848 1.00 0.00 H new ATOM 0 HG SER A 15 -10.524 -2.571 -0.355 1.00 0.00 H new ATOM 255 N ARG A 16 -7.344 -1.929 -3.204 1.00 0.00 N ATOM 256 CA ARG A 16 -6.558 -1.783 -4.424 1.00 0.00 C ATOM 257 C ARG A 16 -5.387 -0.819 -4.224 1.00 0.00 C ATOM 258 O ARG A 16 -4.262 -1.084 -4.653 1.00 0.00 O ATOM 259 CB ARG A 16 -7.466 -1.303 -5.562 1.00 0.00 C ATOM 260 CG ARG A 16 -8.772 -2.084 -5.645 1.00 0.00 C ATOM 261 CD ARG A 16 -9.677 -1.599 -6.768 1.00 0.00 C ATOM 262 NE ARG A 16 -9.223 -2.048 -8.083 1.00 0.00 N ATOM 263 CZ ARG A 16 -9.904 -2.908 -8.847 1.00 0.00 C ATOM 264 NH1 ARG A 16 -11.023 -3.462 -8.392 1.00 0.00 N ATOM 265 NH2 ARG A 16 -9.454 -3.235 -10.053 1.00 0.00 N ATOM 0 H ARG A 16 -8.205 -1.383 -3.190 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.137 -2.754 -4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.689 -0.245 -5.421 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.933 -1.393 -6.509 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.550 -3.141 -5.794 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.301 -2.000 -4.696 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.691 -1.959 -6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.718 -0.510 -6.753 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.338 -1.685 -8.437 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.363 -3.231 -7.459 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.541 -4.118 -8.976 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.585 -2.829 -10.400 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.977 -3.892 -10.632 1.00 0.00 H new ATOM 279 N GLY A 17 -5.660 0.278 -3.543 1.00 0.00 N ATOM 280 CA GLY A 17 -4.694 1.347 -3.396 1.00 0.00 C ATOM 281 C GLY A 17 -3.680 1.087 -2.305 1.00 0.00 C ATOM 282 O GLY A 17 -2.504 1.409 -2.467 1.00 0.00 O ATOM 0 H GLY A 17 -6.552 0.451 -3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.172 1.489 -4.342 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.220 2.277 -3.180 1.00 0.00 H new ATOM 286 N GLN A 18 -4.108 0.498 -1.187 1.00 0.00 N ATOM 287 CA GLN A 18 -3.159 0.189 -0.132 1.00 0.00 C ATOM 288 C GLN A 18 -2.269 -0.943 -0.613 1.00 0.00 C ATOM 289 O GLN A 18 -1.084 -0.953 -0.326 1.00 0.00 O ATOM 290 CB GLN A 18 -3.856 -0.165 1.188 1.00 0.00 C ATOM 291 CG GLN A 18 -3.077 0.208 2.449 1.00 0.00 C ATOM 292 CD GLN A 18 -1.827 -0.621 2.665 1.00 0.00 C ATOM 293 OE1 GLN A 18 -1.761 -1.782 2.276 1.00 0.00 O ATOM 294 NE2 GLN A 18 -0.833 -0.036 3.311 1.00 0.00 N ATOM 0 H GLN A 18 -5.075 0.235 -0.997 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.556 1.072 0.079 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.824 0.335 1.216 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.050 -1.237 1.203 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.798 1.260 2.394 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.730 0.096 3.314 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.925 0.932 3.619 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.026 -0.553 3.501 1.00 0.00 H new ATOM 303 N ARG A 19 -2.823 -1.880 -1.392 1.00 0.00 N ATOM 304 CA ARG A 19 -1.979 -2.878 -2.040 1.00 0.00 C ATOM 305 C ARG A 19 -0.953 -2.204 -2.949 1.00 0.00 C ATOM 306 O ARG A 19 0.168 -2.686 -3.089 1.00 0.00 O ATOM 307 CB ARG A 19 -2.805 -3.893 -2.837 1.00 0.00 C ATOM 308 CG ARG A 19 -3.345 -5.037 -1.992 1.00 0.00 C ATOM 309 CD ARG A 19 -4.028 -6.096 -2.846 1.00 0.00 C ATOM 310 NE ARG A 19 -5.266 -5.603 -3.450 1.00 0.00 N ATOM 311 CZ ARG A 19 -5.859 -6.163 -4.507 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.302 -7.207 -5.113 1.00 0.00 N ATOM 313 NH2 ARG A 19 -7.007 -5.672 -4.961 1.00 0.00 N ATOM 0 H ARG A 19 -3.822 -1.964 -1.582 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.456 -3.421 -1.253 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.640 -3.377 -3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.188 -4.303 -3.637 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.528 -5.493 -1.432 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.053 -4.647 -1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.347 -6.422 -3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.248 -6.970 -2.232 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.704 -4.779 -3.037 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.418 -7.583 -4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.759 -7.632 -5.920 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.435 -4.868 -4.502 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.461 -6.099 -5.768 1.00 0.00 H new ATOM 327 N ARG A 20 -1.334 -1.078 -3.551 1.00 0.00 N ATOM 328 CA ARG A 20 -0.413 -0.321 -4.389 1.00 0.00 C ATOM 329 C ARG A 20 0.722 0.289 -3.559 1.00 0.00 C ATOM 330 O ARG A 20 1.894 -0.014 -3.814 1.00 0.00 O ATOM 331 CB ARG A 20 -1.168 0.758 -5.181 1.00 0.00 C ATOM 332 CG ARG A 20 -0.275 1.762 -5.905 1.00 0.00 C ATOM 333 CD ARG A 20 0.867 1.093 -6.657 1.00 0.00 C ATOM 334 NE ARG A 20 0.414 0.049 -7.579 1.00 0.00 N ATOM 335 CZ ARG A 20 0.973 -1.159 -7.655 1.00 0.00 C ATOM 336 NH1 ARG A 20 1.932 -1.501 -6.802 1.00 0.00 N ATOM 337 NH2 ARG A 20 0.560 -2.031 -8.566 1.00 0.00 N ATOM 0 H ARG A 20 -2.268 -0.674 -3.473 1.00 0.00 H new ATOM 0 HA ARG A 20 0.041 -1.009 -5.102 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.810 0.269 -5.914 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.821 1.301 -4.497 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.878 2.340 -6.606 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.135 2.466 -5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.418 1.849 -7.216 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.562 0.658 -5.938 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.371 0.257 -8.196 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.240 -0.840 -6.089 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.360 -2.425 -6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.188 -1.778 -9.212 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.991 -2.954 -8.621 1.00 0.00 H new ATOM 351 N LYS A 21 0.397 1.137 -2.575 1.00 0.00 N ATOM 352 CA LYS A 21 1.438 1.684 -1.696 1.00 0.00 C ATOM 353 C LYS A 21 2.236 0.562 -1.006 1.00 0.00 C ATOM 354 O LYS A 21 3.462 0.585 -1.009 1.00 0.00 O ATOM 355 CB LYS A 21 0.837 2.651 -0.661 1.00 0.00 C ATOM 356 CG LYS A 21 -0.146 2.012 0.307 1.00 0.00 C ATOM 357 CD LYS A 21 -0.759 3.028 1.264 1.00 0.00 C ATOM 358 CE LYS A 21 0.202 3.469 2.365 1.00 0.00 C ATOM 359 NZ LYS A 21 1.371 4.226 1.847 1.00 0.00 N ATOM 0 H LYS A 21 -0.551 1.452 -2.370 1.00 0.00 H new ATOM 0 HA LYS A 21 2.132 2.248 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.649 3.101 -0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.332 3.460 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.940 1.521 -0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.363 1.238 0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.080 3.903 0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.651 2.597 1.719 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.336 4.089 3.082 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.555 2.590 2.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.639 4.962 2.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.171 3.576 1.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.123 4.671 0.940 1.00 0.00 H new ATOM 373 N MET A 22 1.537 -0.435 -0.465 1.00 0.00 N ATOM 374 CA MET A 22 2.171 -1.546 0.255 1.00 0.00 C ATOM 375 C MET A 22 3.228 -2.238 -0.601 1.00 0.00 C ATOM 376 O MET A 22 4.351 -2.448 -0.154 1.00 0.00 O ATOM 377 CB MET A 22 1.117 -2.577 0.681 1.00 0.00 C ATOM 378 CG MET A 22 1.683 -3.764 1.449 1.00 0.00 C ATOM 379 SD MET A 22 2.091 -3.374 3.164 1.00 0.00 S ATOM 380 CE MET A 22 0.460 -3.322 3.907 1.00 0.00 C ATOM 0 H MET A 22 0.520 -0.498 -0.511 1.00 0.00 H new ATOM 0 HA MET A 22 2.656 -1.126 1.136 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.369 -2.081 1.299 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.604 -2.944 -0.208 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.959 -4.579 1.431 1.00 0.00 H new ATOM 0 HG3 MET A 22 2.579 -4.123 0.942 1.00 0.00 H new ATOM 0 HE1 MET A 22 0.284 -2.333 4.329 1.00 0.00 H new ATOM 0 HE2 MET A 22 -0.293 -3.532 3.147 1.00 0.00 H new ATOM 0 HE3 MET A 22 0.396 -4.070 4.697 1.00 0.00 H new ATOM 390 N ALA A 23 2.869 -2.582 -1.833 1.00 0.00 N ATOM 391 CA ALA A 23 3.769 -3.318 -2.714 1.00 0.00 C ATOM 392 C ALA A 23 4.985 -2.481 -3.110 1.00 0.00 C ATOM 393 O ALA A 23 6.058 -3.019 -3.384 1.00 0.00 O ATOM 394 CB ALA A 23 3.030 -3.789 -3.955 1.00 0.00 C ATOM 0 H ALA A 23 1.962 -2.363 -2.244 1.00 0.00 H new ATOM 0 HA ALA A 23 4.129 -4.186 -2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.716 -4.336 -4.601 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.208 -4.442 -3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.635 -2.927 -4.492 1.00 0.00 H new ATOM 400 N GLN A 24 4.819 -1.167 -3.147 1.00 0.00 N ATOM 401 CA GLN A 24 5.920 -0.280 -3.503 1.00 0.00 C ATOM 402 C GLN A 24 6.804 0.012 -2.292 1.00 0.00 C ATOM 403 O GLN A 24 7.974 0.371 -2.435 1.00 0.00 O ATOM 404 CB GLN A 24 5.381 1.024 -4.093 1.00 0.00 C ATOM 405 CG GLN A 24 4.625 0.836 -5.401 1.00 0.00 C ATOM 406 CD GLN A 24 5.497 0.286 -6.513 1.00 0.00 C ATOM 407 OE1 GLN A 24 6.110 1.040 -7.269 1.00 0.00 O ATOM 408 NE2 GLN A 24 5.554 -1.032 -6.628 1.00 0.00 N ATOM 0 H GLN A 24 3.941 -0.693 -2.937 1.00 0.00 H new ATOM 0 HA GLN A 24 6.530 -0.782 -4.254 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.720 1.496 -3.366 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.213 1.709 -4.259 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.786 0.160 -5.236 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.207 1.793 -5.714 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.031 -1.623 -5.982 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.121 -1.456 -7.363 1.00 0.00 H new ATOM 417 N GLU A 25 6.243 -0.154 -1.105 1.00 0.00 N ATOM 418 CA GLU A 25 6.962 0.143 0.127 1.00 0.00 C ATOM 419 C GLU A 25 7.584 -1.115 0.732 1.00 0.00 C ATOM 420 O GLU A 25 8.765 -1.125 1.082 1.00 0.00 O ATOM 421 CB GLU A 25 6.023 0.811 1.132 1.00 0.00 C ATOM 422 CG GLU A 25 5.513 2.160 0.657 1.00 0.00 C ATOM 423 CD GLU A 25 4.559 2.808 1.635 1.00 0.00 C ATOM 424 OE1 GLU A 25 3.352 2.506 1.589 1.00 0.00 O ATOM 425 OE2 GLU A 25 5.010 3.647 2.443 1.00 0.00 O ATOM 0 H GLU A 25 5.291 -0.493 -0.967 1.00 0.00 H new ATOM 0 HA GLU A 25 7.775 0.828 -0.114 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.175 0.154 1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.545 0.939 2.080 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.361 2.825 0.490 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.012 2.035 -0.303 1.00 0.00 H new ATOM 432 N ASN A 26 6.790 -2.172 0.847 1.00 0.00 N ATOM 433 CA ASN A 26 7.241 -3.424 1.452 1.00 0.00 C ATOM 434 C ASN A 26 6.285 -4.571 1.115 1.00 0.00 C ATOM 435 O ASN A 26 5.387 -4.902 1.890 1.00 0.00 O ATOM 436 CB ASN A 26 7.408 -3.271 2.981 1.00 0.00 C ATOM 437 CG ASN A 26 6.301 -2.459 3.656 1.00 0.00 C ATOM 438 OD1 ASN A 26 6.565 -1.704 4.594 1.00 0.00 O ATOM 439 ND2 ASN A 26 5.064 -2.626 3.219 1.00 0.00 N ATOM 0 H ASN A 26 5.822 -2.189 0.527 1.00 0.00 H new ATOM 0 HA ASN A 26 8.217 -3.668 1.032 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.442 -4.263 3.432 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.367 -2.795 3.184 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.295 -2.122 3.661 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.879 -3.258 2.440 1.00 0.00 H new ATOM 446 N PRO A 27 6.460 -5.185 -0.063 1.00 0.00 N ATOM 447 CA PRO A 27 5.559 -6.233 -0.550 1.00 0.00 C ATOM 448 C PRO A 27 5.831 -7.602 0.079 1.00 0.00 C ATOM 449 O PRO A 27 6.191 -8.557 -0.617 1.00 0.00 O ATOM 450 CB PRO A 27 5.860 -6.265 -2.045 1.00 0.00 C ATOM 451 CG PRO A 27 7.291 -5.867 -2.150 1.00 0.00 C ATOM 452 CD PRO A 27 7.550 -4.905 -1.019 1.00 0.00 C ATOM 0 HA PRO A 27 4.519 -6.023 -0.301 1.00 0.00 H new ATOM 0 HB2 PRO A 27 5.694 -7.258 -2.461 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.216 -5.577 -2.594 1.00 0.00 H new ATOM 0 HG2 PRO A 27 7.943 -6.738 -2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 27 7.494 -5.398 -3.113 1.00 0.00 H new ATOM 0 HD2 PRO A 27 8.529 -5.070 -0.569 1.00 0.00 H new ATOM 0 HD3 PRO A 27 7.527 -3.870 -1.361 1.00 0.00 H new ATOM 460 N LYS A 28 5.649 -7.696 1.389 1.00 0.00 N ATOM 461 CA LYS A 28 5.769 -8.968 2.093 1.00 0.00 C ATOM 462 C LYS A 28 4.390 -9.543 2.397 1.00 0.00 C ATOM 463 O LYS A 28 4.218 -10.756 2.517 1.00 0.00 O ATOM 464 CB LYS A 28 6.569 -8.802 3.390 1.00 0.00 C ATOM 465 CG LYS A 28 8.073 -8.945 3.213 1.00 0.00 C ATOM 466 CD LYS A 28 8.441 -10.334 2.714 1.00 0.00 C ATOM 467 CE LYS A 28 9.919 -10.637 2.909 1.00 0.00 C ATOM 468 NZ LYS A 28 10.799 -9.717 2.142 1.00 0.00 N ATOM 0 H LYS A 28 5.417 -6.904 1.989 1.00 0.00 H new ATOM 0 HA LYS A 28 6.304 -9.662 1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.355 -7.821 3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.227 -9.542 4.113 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.431 -8.196 2.507 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.573 -8.753 4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.846 -11.079 3.242 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.190 -10.417 1.657 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.163 -10.567 3.969 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.119 -11.664 2.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.792 -9.999 2.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.553 -9.763 1.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.668 -8.744 2.486 1.00 0.00 H new ATOM 482 N MET A 29 3.404 -8.664 2.519 1.00 0.00 N ATOM 483 CA MET A 29 2.034 -9.080 2.777 1.00 0.00 C ATOM 484 C MET A 29 1.377 -9.519 1.474 1.00 0.00 C ATOM 485 O MET A 29 1.382 -8.783 0.489 1.00 0.00 O ATOM 486 CB MET A 29 1.231 -7.939 3.417 1.00 0.00 C ATOM 487 CG MET A 29 1.782 -7.453 4.754 1.00 0.00 C ATOM 488 SD MET A 29 3.365 -6.596 4.595 1.00 0.00 S ATOM 489 CE MET A 29 3.682 -6.145 6.298 1.00 0.00 C ATOM 0 H MET A 29 3.530 -7.655 2.443 1.00 0.00 H new ATOM 0 HA MET A 29 2.048 -9.919 3.473 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.201 -7.099 2.723 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.203 -8.271 3.561 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.058 -6.783 5.218 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.902 -8.305 5.423 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.628 -5.607 6.362 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.877 -5.507 6.661 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.735 -7.046 6.909 1.00 0.00 H new ATOM 499 N HIS A 30 0.823 -10.723 1.459 1.00 0.00 N ATOM 500 CA HIS A 30 0.259 -11.273 0.233 1.00 0.00 C ATOM 501 C HIS A 30 -1.230 -11.578 0.377 1.00 0.00 C ATOM 502 O HIS A 30 -1.631 -12.339 1.255 1.00 0.00 O ATOM 503 CB HIS A 30 1.010 -12.540 -0.186 1.00 0.00 C ATOM 504 CG HIS A 30 2.430 -12.296 -0.596 1.00 0.00 C ATOM 505 ND1 HIS A 30 2.783 -11.792 -1.829 1.00 0.00 N ATOM 506 CD2 HIS A 30 3.592 -12.492 0.072 1.00 0.00 C ATOM 507 CE1 HIS A 30 4.097 -11.683 -1.897 1.00 0.00 C ATOM 508 NE2 HIS A 30 4.610 -12.102 -0.758 1.00 0.00 N ATOM 0 H HIS A 30 0.752 -11.333 2.273 1.00 0.00 H new ATOM 0 HA HIS A 30 0.373 -10.514 -0.541 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.998 -13.248 0.642 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.478 -13.009 -1.014 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.697 -12.883 1.073 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.657 -11.313 -2.743 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.604 -12.131 -0.531 1.00 0.00 H new ATOM 517 N ASN A 31 -2.021 -10.939 -0.488 1.00 0.00 N ATOM 518 CA ASN A 31 -3.470 -11.181 -0.643 1.00 0.00 C ATOM 519 C ASN A 31 -4.242 -11.276 0.678 1.00 0.00 C ATOM 520 O ASN A 31 -4.742 -10.267 1.183 1.00 0.00 O ATOM 521 CB ASN A 31 -3.724 -12.445 -1.474 1.00 0.00 C ATOM 522 CG ASN A 31 -3.335 -12.274 -2.929 1.00 0.00 C ATOM 523 OD1 ASN A 31 -4.117 -11.771 -3.732 1.00 0.00 O ATOM 524 ND2 ASN A 31 -2.139 -12.714 -3.288 1.00 0.00 N ATOM 0 H ASN A 31 -1.669 -10.219 -1.119 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.850 -10.300 -1.161 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.162 -13.275 -1.047 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.780 -12.710 -1.413 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.839 -12.641 -4.260 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.517 -13.126 -2.592 1.00 0.00 H new ATOM 531 N SER A 32 -4.313 -12.478 1.241 1.00 0.00 N ATOM 532 CA SER A 32 -5.120 -12.733 2.426 1.00 0.00 C ATOM 533 C SER A 32 -4.589 -11.964 3.627 1.00 0.00 C ATOM 534 O SER A 32 -5.360 -11.416 4.413 1.00 0.00 O ATOM 535 CB SER A 32 -5.144 -14.233 2.710 1.00 0.00 C ATOM 536 OG SER A 32 -3.887 -14.819 2.400 1.00 0.00 O ATOM 0 H SER A 32 -3.816 -13.297 0.891 1.00 0.00 H new ATOM 0 HA SER A 32 -6.137 -12.387 2.241 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.384 -14.407 3.759 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.928 -14.708 2.121 1.00 0.00 H new ATOM 0 HG SER A 32 -3.919 -15.780 2.589 1.00 0.00 H new ATOM 542 N GLU A 33 -3.270 -11.901 3.739 1.00 0.00 N ATOM 543 CA GLU A 33 -2.620 -11.198 4.836 1.00 0.00 C ATOM 544 C GLU A 33 -3.108 -9.759 4.896 1.00 0.00 C ATOM 545 O GLU A 33 -3.549 -9.281 5.944 1.00 0.00 O ATOM 546 CB GLU A 33 -1.102 -11.223 4.651 1.00 0.00 C ATOM 547 CG GLU A 33 -0.510 -12.621 4.646 1.00 0.00 C ATOM 548 CD GLU A 33 -0.656 -13.310 5.985 1.00 0.00 C ATOM 549 OE1 GLU A 33 -0.073 -12.817 6.967 1.00 0.00 O ATOM 550 OE2 GLU A 33 -1.344 -14.347 6.059 1.00 0.00 O ATOM 0 H GLU A 33 -2.624 -12.332 3.078 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.872 -11.699 5.771 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.851 -10.729 3.712 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.638 -10.645 5.450 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.000 -13.218 3.877 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.546 -12.565 4.382 1.00 0.00 H new ATOM 557 N ILE A 34 -3.050 -9.092 3.750 1.00 0.00 N ATOM 558 CA ILE A 34 -3.490 -7.710 3.631 1.00 0.00 C ATOM 559 C ILE A 34 -4.966 -7.590 3.986 1.00 0.00 C ATOM 560 O ILE A 34 -5.385 -6.632 4.626 1.00 0.00 O ATOM 561 CB ILE A 34 -3.262 -7.178 2.198 1.00 0.00 C ATOM 562 CG1 ILE A 34 -1.793 -7.345 1.798 1.00 0.00 C ATOM 563 CG2 ILE A 34 -3.679 -5.716 2.093 1.00 0.00 C ATOM 564 CD1 ILE A 34 -1.492 -6.931 0.372 1.00 0.00 C ATOM 0 H ILE A 34 -2.698 -9.493 2.881 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.900 -7.112 4.326 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.879 -7.759 1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.174 -6.756 2.475 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.507 -8.389 1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.510 -5.362 1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.736 -5.621 2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.089 -5.119 2.788 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.432 -7.079 0.166 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.083 -7.536 -0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.744 -5.879 0.238 1.00 0.00 H new ATOM 576 N SER A 35 -5.741 -8.594 3.608 1.00 0.00 N ATOM 577 CA SER A 35 -7.177 -8.551 3.822 1.00 0.00 C ATOM 578 C SER A 35 -7.511 -8.732 5.302 1.00 0.00 C ATOM 579 O SER A 35 -8.461 -8.138 5.815 1.00 0.00 O ATOM 580 CB SER A 35 -7.857 -9.633 2.984 1.00 0.00 C ATOM 581 OG SER A 35 -7.493 -9.520 1.617 1.00 0.00 O ATOM 0 H SER A 35 -5.402 -9.443 3.155 1.00 0.00 H new ATOM 0 HA SER A 35 -7.548 -7.574 3.511 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.577 -10.618 3.358 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.939 -9.549 3.084 1.00 0.00 H new ATOM 0 HG SER A 35 -6.554 -9.779 1.506 1.00 0.00 H new ATOM 587 N LYS A 36 -6.693 -9.519 5.993 1.00 0.00 N ATOM 588 CA LYS A 36 -6.960 -9.872 7.379 1.00 0.00 C ATOM 589 C LYS A 36 -6.640 -8.716 8.313 1.00 0.00 C ATOM 590 O LYS A 36 -7.489 -8.289 9.094 1.00 0.00 O ATOM 591 CB LYS A 36 -6.148 -11.111 7.770 1.00 0.00 C ATOM 592 CG LYS A 36 -6.675 -12.396 7.154 1.00 0.00 C ATOM 593 CD LYS A 36 -8.068 -12.715 7.667 1.00 0.00 C ATOM 594 CE LYS A 36 -8.688 -13.891 6.929 1.00 0.00 C ATOM 595 NZ LYS A 36 -10.015 -14.262 7.492 1.00 0.00 N ATOM 0 H LYS A 36 -5.838 -9.925 5.613 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.023 -10.095 7.474 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.112 -10.969 7.464 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.149 -11.210 8.856 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.697 -12.301 6.068 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.000 -13.219 7.388 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.020 -12.940 8.733 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.706 -11.838 7.554 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.798 -13.640 5.874 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.018 -14.749 6.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.404 -15.067 6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.906 -14.526 8.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.663 -13.452 7.416 1.00 0.00 H new ATOM 609 N ARG A 37 -5.426 -8.200 8.210 1.00 0.00 N ATOM 610 CA ARG A 37 -4.973 -7.147 9.107 1.00 0.00 C ATOM 611 C ARG A 37 -5.683 -5.829 8.820 1.00 0.00 C ATOM 612 O ARG A 37 -6.221 -5.198 9.730 1.00 0.00 O ATOM 613 CB ARG A 37 -3.454 -6.979 9.010 1.00 0.00 C ATOM 614 CG ARG A 37 -2.683 -8.161 9.576 1.00 0.00 C ATOM 615 CD ARG A 37 -1.190 -8.035 9.323 1.00 0.00 C ATOM 616 NE ARG A 37 -0.435 -9.141 9.921 1.00 0.00 N ATOM 617 CZ ARG A 37 -0.109 -10.261 9.275 1.00 0.00 C ATOM 618 NH1 ARG A 37 -0.529 -10.460 8.032 1.00 0.00 N ATOM 619 NH2 ARG A 37 0.627 -11.186 9.875 1.00 0.00 N ATOM 0 H ARG A 37 -4.737 -8.492 7.516 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.225 -7.442 10.126 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.176 -6.839 7.965 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.160 -6.074 9.542 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.865 -8.234 10.648 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.051 -9.084 9.127 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.005 -8.009 8.249 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.832 -7.090 9.731 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.140 -9.048 10.893 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.103 -9.755 7.569 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.278 -11.318 7.540 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.945 -11.042 10.833 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.875 -12.042 9.378 1.00 0.00 H new ATOM 633 N LEU A 38 -5.718 -5.440 7.550 1.00 0.00 N ATOM 634 CA LEU A 38 -6.280 -4.151 7.159 1.00 0.00 C ATOM 635 C LEU A 38 -7.796 -4.123 7.329 1.00 0.00 C ATOM 636 O LEU A 38 -8.353 -3.119 7.761 1.00 0.00 O ATOM 637 CB LEU A 38 -5.911 -3.813 5.713 1.00 0.00 C ATOM 638 CG LEU A 38 -4.494 -3.265 5.495 1.00 0.00 C ATOM 639 CD1 LEU A 38 -3.435 -4.302 5.829 1.00 0.00 C ATOM 640 CD2 LEU A 38 -4.340 -2.796 4.061 1.00 0.00 C ATOM 0 H LEU A 38 -5.364 -5.998 6.773 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.851 -3.398 7.820 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.029 -4.712 5.108 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.625 -3.080 5.338 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.350 -2.421 6.170 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.445 -3.878 5.662 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.532 -4.598 6.874 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -3.567 -5.176 5.191 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -3.332 -2.408 3.911 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.511 -3.633 3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.066 -2.009 3.855 1.00 0.00 H new ATOM 652 N GLY A 39 -8.460 -5.226 7.002 1.00 0.00 N ATOM 653 CA GLY A 39 -9.903 -5.278 7.107 1.00 0.00 C ATOM 654 C GLY A 39 -10.357 -5.217 8.547 1.00 0.00 C ATOM 655 O GLY A 39 -11.347 -4.556 8.874 1.00 0.00 O ATOM 0 H GLY A 39 -8.023 -6.084 6.666 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.339 -4.448 6.552 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -10.269 -6.196 6.648 1.00 0.00 H new ATOM 659 N ALA A 40 -9.617 -5.897 9.416 1.00 0.00 N ATOM 660 CA ALA A 40 -9.923 -5.904 10.835 1.00 0.00 C ATOM 661 C ALA A 40 -9.823 -4.500 11.415 1.00 0.00 C ATOM 662 O ALA A 40 -10.715 -4.058 12.138 1.00 0.00 O ATOM 663 CB ALA A 40 -8.993 -6.856 11.573 1.00 0.00 C ATOM 0 H ALA A 40 -8.800 -6.451 9.158 1.00 0.00 H new ATOM 0 HA ALA A 40 -10.948 -6.252 10.964 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.235 -6.850 12.636 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.117 -7.864 11.178 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.960 -6.536 11.434 1.00 0.00 H new ATOM 669 N GLU A 41 -8.752 -3.794 11.078 1.00 0.00 N ATOM 670 CA GLU A 41 -8.533 -2.461 11.627 1.00 0.00 C ATOM 671 C GLU A 41 -9.403 -1.420 10.919 1.00 0.00 C ATOM 672 O GLU A 41 -9.737 -0.383 11.496 1.00 0.00 O ATOM 673 CB GLU A 41 -7.049 -2.077 11.579 1.00 0.00 C ATOM 674 CG GLU A 41 -6.423 -2.097 10.196 1.00 0.00 C ATOM 675 CD GLU A 41 -4.945 -1.758 10.237 1.00 0.00 C ATOM 676 OE1 GLU A 41 -4.139 -2.642 10.596 1.00 0.00 O ATOM 677 OE2 GLU A 41 -4.588 -0.602 9.930 1.00 0.00 O ATOM 0 H GLU A 41 -8.029 -4.116 10.435 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.833 -2.481 12.675 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.935 -1.077 11.998 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.492 -2.758 12.223 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.557 -3.083 9.752 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.941 -1.385 9.553 1.00 0.00 H new ATOM 684 N TRP A 42 -9.783 -1.708 9.675 1.00 0.00 N ATOM 685 CA TRP A 42 -10.669 -0.829 8.918 1.00 0.00 C ATOM 686 C TRP A 42 -12.032 -0.747 9.593 1.00 0.00 C ATOM 687 O TRP A 42 -12.693 0.289 9.561 1.00 0.00 O ATOM 688 CB TRP A 42 -10.835 -1.332 7.481 1.00 0.00 C ATOM 689 CG TRP A 42 -11.181 -0.250 6.503 1.00 0.00 C ATOM 690 CD1 TRP A 42 -10.302 0.449 5.732 1.00 0.00 C ATOM 691 CD2 TRP A 42 -12.486 0.261 6.187 1.00 0.00 C ATOM 692 NE1 TRP A 42 -10.974 1.354 4.952 1.00 0.00 N ATOM 693 CE2 TRP A 42 -12.312 1.264 5.213 1.00 0.00 C ATOM 694 CE3 TRP A 42 -13.783 -0.028 6.628 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -13.380 1.977 4.676 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -14.845 0.681 6.088 1.00 0.00 C ATOM 697 CH2 TRP A 42 -14.635 1.674 5.121 1.00 0.00 C ATOM 0 H TRP A 42 -9.490 -2.545 9.171 1.00 0.00 H new ATOM 0 HA TRP A 42 -10.220 0.164 8.891 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -9.910 -1.814 7.165 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -11.615 -2.093 7.459 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -9.231 0.310 5.735 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -10.544 1.993 4.283 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -13.953 -0.789 7.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -13.221 2.744 3.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -15.850 0.465 6.418 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -15.483 2.210 4.720 1.00 0.00 H new ATOM 708 N LYS A 43 -12.440 -1.845 10.223 1.00 0.00 N ATOM 709 CA LYS A 43 -13.707 -1.888 10.952 1.00 0.00 C ATOM 710 C LYS A 43 -13.752 -0.850 12.078 1.00 0.00 C ATOM 711 O LYS A 43 -14.824 -0.521 12.587 1.00 0.00 O ATOM 712 CB LYS A 43 -13.949 -3.279 11.518 1.00 0.00 C ATOM 713 CG LYS A 43 -14.269 -4.283 10.434 1.00 0.00 C ATOM 714 CD LYS A 43 -14.741 -5.598 11.003 1.00 0.00 C ATOM 715 CE LYS A 43 -13.625 -6.340 11.720 1.00 0.00 C ATOM 716 NZ LYS A 43 -14.079 -7.659 12.237 1.00 0.00 N ATOM 0 H LYS A 43 -11.913 -2.718 10.244 1.00 0.00 H new ATOM 0 HA LYS A 43 -14.498 -1.646 10.242 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -13.065 -3.606 12.066 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.772 -3.242 12.232 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.038 -3.875 9.778 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -13.383 -4.450 9.822 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -15.562 -5.419 11.697 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -15.133 -6.221 10.199 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -12.789 -6.486 11.036 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -13.258 -5.732 12.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.289 -8.133 12.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -14.860 -7.518 12.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -14.405 -8.249 11.445 1.00 0.00 H new ATOM 730 N LEU A 44 -12.584 -0.339 12.459 1.00 0.00 N ATOM 731 CA LEU A 44 -12.485 0.652 13.525 1.00 0.00 C ATOM 732 C LEU A 44 -12.087 2.017 12.961 1.00 0.00 C ATOM 733 O LEU A 44 -11.633 2.895 13.699 1.00 0.00 O ATOM 734 CB LEU A 44 -11.462 0.214 14.583 1.00 0.00 C ATOM 735 CG LEU A 44 -11.883 -0.952 15.491 1.00 0.00 C ATOM 736 CD1 LEU A 44 -11.855 -2.277 14.744 1.00 0.00 C ATOM 737 CD2 LEU A 44 -10.988 -1.017 16.719 1.00 0.00 C ATOM 0 H LEU A 44 -11.689 -0.597 12.043 1.00 0.00 H new ATOM 0 HA LEU A 44 -13.466 0.734 13.994 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.540 -0.064 14.073 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.231 1.073 15.213 1.00 0.00 H new ATOM 0 HG LEU A 44 -12.909 -0.772 15.811 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -12.158 -3.080 15.416 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -12.542 -2.233 13.899 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.845 -2.469 14.382 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.299 -1.848 17.352 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.954 -1.165 16.408 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -11.069 -0.085 17.278 1.00 0.00 H new ATOM 749 N LEU A 45 -12.258 2.196 11.659 1.00 0.00 N ATOM 750 CA LEU A 45 -11.874 3.442 11.001 1.00 0.00 C ATOM 751 C LEU A 45 -12.905 4.542 11.239 1.00 0.00 C ATOM 752 O LEU A 45 -14.098 4.356 11.000 1.00 0.00 O ATOM 753 CB LEU A 45 -11.705 3.226 9.495 1.00 0.00 C ATOM 754 CG LEU A 45 -11.316 4.476 8.701 1.00 0.00 C ATOM 755 CD1 LEU A 45 -9.910 4.924 9.067 1.00 0.00 C ATOM 756 CD2 LEU A 45 -11.431 4.218 7.206 1.00 0.00 C ATOM 0 H LEU A 45 -12.660 1.496 11.035 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.924 3.756 11.434 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.944 2.462 9.336 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.639 2.834 9.092 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.007 5.278 8.960 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -9.651 5.814 8.493 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -9.867 5.154 10.132 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.203 4.126 8.839 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.150 5.118 6.659 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.766 3.401 6.926 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.459 3.950 6.961 1.00 0.00 H new ATOM 768 N SER A 46 -12.435 5.683 11.719 1.00 0.00 N ATOM 769 CA SER A 46 -13.273 6.862 11.833 1.00 0.00 C ATOM 770 C SER A 46 -13.143 7.699 10.560 1.00 0.00 C ATOM 771 O SER A 46 -12.104 7.665 9.898 1.00 0.00 O ATOM 772 CB SER A 46 -12.873 7.665 13.070 1.00 0.00 C ATOM 773 OG SER A 46 -12.919 6.850 14.234 1.00 0.00 O ATOM 0 H SER A 46 -11.475 5.816 12.036 1.00 0.00 H new ATOM 0 HA SER A 46 -14.316 6.568 11.948 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.868 8.066 12.940 1.00 0.00 H new ATOM 0 HB3 SER A 46 -13.543 8.517 13.189 1.00 0.00 H new ATOM 0 HG SER A 46 -12.658 7.381 15.015 1.00 0.00 H new ATOM 779 N GLU A 47 -14.185 8.447 10.212 1.00 0.00 N ATOM 780 CA GLU A 47 -14.208 9.178 8.949 1.00 0.00 C ATOM 781 C GLU A 47 -13.180 10.310 8.933 1.00 0.00 C ATOM 782 O GLU A 47 -12.753 10.752 7.866 1.00 0.00 O ATOM 783 CB GLU A 47 -15.607 9.714 8.644 1.00 0.00 C ATOM 784 CG GLU A 47 -16.118 10.743 9.629 1.00 0.00 C ATOM 785 CD GLU A 47 -17.465 11.289 9.217 1.00 0.00 C ATOM 786 OE1 GLU A 47 -17.527 12.030 8.216 1.00 0.00 O ATOM 787 OE2 GLU A 47 -18.475 10.959 9.872 1.00 0.00 O ATOM 0 H GLU A 47 -15.022 8.563 10.784 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.936 8.472 8.164 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -15.603 10.155 7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -16.305 8.877 8.619 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -16.195 10.293 10.619 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -15.402 11.561 9.706 1.00 0.00 H new ATOM 794 N THR A 48 -12.792 10.784 10.108 1.00 0.00 N ATOM 795 CA THR A 48 -11.740 11.792 10.210 1.00 0.00 C ATOM 796 C THR A 48 -10.394 11.208 9.750 1.00 0.00 C ATOM 797 O THR A 48 -9.550 11.912 9.189 1.00 0.00 O ATOM 798 CB THR A 48 -11.630 12.349 11.653 1.00 0.00 C ATOM 799 OG1 THR A 48 -10.621 13.364 11.721 1.00 0.00 O ATOM 800 CG2 THR A 48 -11.308 11.247 12.653 1.00 0.00 C ATOM 0 H THR A 48 -13.186 10.490 11.002 1.00 0.00 H new ATOM 0 HA THR A 48 -12.004 12.622 9.554 1.00 0.00 H new ATOM 0 HB THR A 48 -12.598 12.778 11.912 1.00 0.00 H new ATOM 0 HG1 THR A 48 -10.564 13.707 12.637 1.00 0.00 H new ATOM 0 HG21 THR A 48 -11.238 11.673 13.654 1.00 0.00 H new ATOM 0 HG22 THR A 48 -12.097 10.495 12.633 1.00 0.00 H new ATOM 0 HG23 THR A 48 -10.358 10.783 12.389 1.00 0.00 H new ATOM 808 N GLU A 49 -10.227 9.903 9.953 1.00 0.00 N ATOM 809 CA GLU A 49 -9.012 9.191 9.563 1.00 0.00 C ATOM 810 C GLU A 49 -9.096 8.747 8.101 1.00 0.00 C ATOM 811 O GLU A 49 -8.115 8.300 7.517 1.00 0.00 O ATOM 812 CB GLU A 49 -8.795 7.984 10.474 1.00 0.00 C ATOM 813 CG GLU A 49 -8.637 8.358 11.938 1.00 0.00 C ATOM 814 CD GLU A 49 -8.684 7.157 12.859 1.00 0.00 C ATOM 815 OE1 GLU A 49 -7.622 6.551 13.120 1.00 0.00 O ATOM 816 OE2 GLU A 49 -9.789 6.820 13.336 1.00 0.00 O ATOM 0 H GLU A 49 -10.930 9.309 10.393 1.00 0.00 H new ATOM 0 HA GLU A 49 -8.163 9.867 9.668 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -9.639 7.302 10.369 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.906 7.445 10.146 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.689 8.878 12.075 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -9.427 9.055 12.217 1.00 0.00 H new ATOM 823 N LYS A 50 -10.293 8.857 7.539 1.00 0.00 N ATOM 824 CA LYS A 50 -10.578 8.451 6.159 1.00 0.00 C ATOM 825 C LYS A 50 -9.805 9.301 5.135 1.00 0.00 C ATOM 826 O LYS A 50 -9.728 8.952 3.960 1.00 0.00 O ATOM 827 CB LYS A 50 -12.087 8.588 5.915 1.00 0.00 C ATOM 828 CG LYS A 50 -12.579 8.060 4.577 1.00 0.00 C ATOM 829 CD LYS A 50 -13.989 8.550 4.279 1.00 0.00 C ATOM 830 CE LYS A 50 -14.969 8.160 5.378 1.00 0.00 C ATOM 831 NZ LYS A 50 -16.283 8.840 5.227 1.00 0.00 N ATOM 0 H LYS A 50 -11.105 9.234 8.029 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.256 7.418 6.028 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.616 8.064 6.711 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.357 9.641 5.993 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.904 8.383 3.785 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.564 6.970 4.585 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.981 9.634 4.168 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.325 8.135 3.329 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.117 7.080 5.364 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.542 8.411 6.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.917 8.545 5.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.147 9.870 5.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.705 8.581 4.312 1.00 0.00 H new ATOM 845 N ARG A 51 -9.239 10.411 5.596 1.00 0.00 N ATOM 846 CA ARG A 51 -8.604 11.397 4.716 1.00 0.00 C ATOM 847 C ARG A 51 -7.534 10.793 3.787 1.00 0.00 C ATOM 848 O ARG A 51 -7.634 10.947 2.571 1.00 0.00 O ATOM 849 CB ARG A 51 -8.002 12.535 5.553 1.00 0.00 C ATOM 850 CG ARG A 51 -7.501 13.716 4.737 1.00 0.00 C ATOM 851 CD ARG A 51 -8.649 14.474 4.087 1.00 0.00 C ATOM 852 NE ARG A 51 -8.181 15.642 3.342 1.00 0.00 N ATOM 853 CZ ARG A 51 -8.948 16.685 3.022 1.00 0.00 C ATOM 854 NH1 ARG A 51 -10.220 16.725 3.408 1.00 0.00 N ATOM 855 NH2 ARG A 51 -8.435 17.697 2.335 1.00 0.00 N ATOM 0 H ARG A 51 -9.205 10.656 6.586 1.00 0.00 H new ATOM 0 HA ARG A 51 -9.388 11.785 4.066 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -8.754 12.889 6.258 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -7.175 12.139 6.142 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.937 14.391 5.381 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.815 13.362 3.967 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -9.189 13.807 3.415 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.354 14.792 4.855 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.204 15.660 3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -10.613 15.956 3.951 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.803 17.525 3.161 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.455 17.677 2.052 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.020 18.495 2.089 1.00 0.00 H new ATOM 869 N PRO A 52 -6.493 10.109 4.314 1.00 0.00 N ATOM 870 CA PRO A 52 -5.416 9.572 3.469 1.00 0.00 C ATOM 871 C PRO A 52 -5.894 8.465 2.540 1.00 0.00 C ATOM 872 O PRO A 52 -5.251 8.162 1.535 1.00 0.00 O ATOM 873 CB PRO A 52 -4.392 9.035 4.472 1.00 0.00 C ATOM 874 CG PRO A 52 -5.181 8.766 5.705 1.00 0.00 C ATOM 875 CD PRO A 52 -6.259 9.815 5.740 1.00 0.00 C ATOM 0 HA PRO A 52 -5.012 10.336 2.805 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -3.912 8.129 4.102 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.601 9.761 4.658 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -5.611 7.765 5.683 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -4.551 8.823 6.593 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.162 9.448 6.228 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -5.939 10.702 6.286 1.00 0.00 H new ATOM 883 N PHE A 53 -7.034 7.879 2.870 1.00 0.00 N ATOM 884 CA PHE A 53 -7.652 6.886 2.010 1.00 0.00 C ATOM 885 C PHE A 53 -8.026 7.526 0.689 1.00 0.00 C ATOM 886 O PHE A 53 -7.954 6.905 -0.371 1.00 0.00 O ATOM 887 CB PHE A 53 -8.901 6.306 2.670 1.00 0.00 C ATOM 888 CG PHE A 53 -8.614 5.443 3.859 1.00 0.00 C ATOM 889 CD1 PHE A 53 -8.111 5.989 5.031 1.00 0.00 C ATOM 890 CD2 PHE A 53 -8.854 4.086 3.805 1.00 0.00 C ATOM 891 CE1 PHE A 53 -7.848 5.193 6.125 1.00 0.00 C ATOM 892 CE2 PHE A 53 -8.593 3.284 4.899 1.00 0.00 C ATOM 893 CZ PHE A 53 -8.089 3.838 6.060 1.00 0.00 C ATOM 0 H PHE A 53 -7.549 8.075 3.728 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.941 6.077 1.840 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.552 7.125 2.977 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.451 5.721 1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.923 7.051 5.087 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -9.249 3.647 2.901 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.454 5.630 7.031 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.783 2.222 4.847 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.884 3.210 6.915 1.00 0.00 H new ATOM 903 N ILE A 54 -8.383 8.798 0.753 1.00 0.00 N ATOM 904 CA ILE A 54 -8.796 9.507 -0.437 1.00 0.00 C ATOM 905 C ILE A 54 -7.587 9.658 -1.370 1.00 0.00 C ATOM 906 O ILE A 54 -7.716 9.669 -2.593 1.00 0.00 O ATOM 907 CB ILE A 54 -9.370 10.903 -0.096 1.00 0.00 C ATOM 908 CG1 ILE A 54 -10.524 10.783 0.908 1.00 0.00 C ATOM 909 CG2 ILE A 54 -9.834 11.622 -1.356 1.00 0.00 C ATOM 910 CD1 ILE A 54 -11.678 9.933 0.419 1.00 0.00 C ATOM 0 H ILE A 54 -8.394 9.352 1.609 1.00 0.00 H new ATOM 0 HA ILE A 54 -9.584 8.935 -0.926 1.00 0.00 H new ATOM 0 HB ILE A 54 -8.575 11.492 0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.142 10.359 1.837 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -10.894 11.781 1.142 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -10.233 12.601 -1.090 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.991 11.746 -2.035 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.610 11.034 -1.845 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.453 9.897 1.184 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -12.088 10.367 -0.493 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -11.324 8.923 0.213 1.00 0.00 H new ATOM 922 N ASP A 55 -6.403 9.758 -0.762 1.00 0.00 N ATOM 923 CA ASP A 55 -5.157 9.984 -1.498 1.00 0.00 C ATOM 924 C ASP A 55 -4.696 8.733 -2.253 1.00 0.00 C ATOM 925 O ASP A 55 -4.240 8.831 -3.393 1.00 0.00 O ATOM 926 CB ASP A 55 -4.057 10.456 -0.551 1.00 0.00 C ATOM 927 CG ASP A 55 -2.783 10.804 -1.290 1.00 0.00 C ATOM 928 OD1 ASP A 55 -2.835 11.684 -2.174 1.00 0.00 O ATOM 929 OD2 ASP A 55 -1.726 10.223 -0.972 1.00 0.00 O ATOM 0 H ASP A 55 -6.281 9.685 0.248 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.357 10.760 -2.237 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.405 11.328 0.002 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.850 9.676 0.181 1.00 0.00 H new ATOM 934 N GLU A 56 -4.802 7.564 -1.619 1.00 0.00 N ATOM 935 CA GLU A 56 -4.540 6.292 -2.304 1.00 0.00 C ATOM 936 C GLU A 56 -5.419 6.203 -3.552 1.00 0.00 C ATOM 937 O GLU A 56 -4.995 5.709 -4.599 1.00 0.00 O ATOM 938 CB GLU A 56 -4.824 5.112 -1.378 1.00 0.00 C ATOM 939 CG GLU A 56 -3.982 5.115 -0.111 1.00 0.00 C ATOM 940 CD GLU A 56 -2.508 5.343 -0.391 1.00 0.00 C ATOM 941 OE1 GLU A 56 -1.967 4.711 -1.317 1.00 0.00 O ATOM 942 OE2 GLU A 56 -1.883 6.148 0.335 1.00 0.00 O ATOM 0 H GLU A 56 -5.066 7.469 -0.638 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.489 6.253 -2.591 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.879 5.122 -1.103 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.645 4.184 -1.921 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.345 5.893 0.560 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.107 4.164 0.406 1.00 0.00 H new ATOM 949 N ALA A 57 -6.647 6.715 -3.431 1.00 0.00 N ATOM 950 CA ALA A 57 -7.572 6.775 -4.560 1.00 0.00 C ATOM 951 C ALA A 57 -7.075 7.740 -5.637 1.00 0.00 C ATOM 952 O ALA A 57 -7.225 7.474 -6.832 1.00 0.00 O ATOM 953 CB ALA A 57 -8.963 7.177 -4.094 1.00 0.00 C ATOM 0 H ALA A 57 -7.021 7.093 -2.561 1.00 0.00 H new ATOM 0 HA ALA A 57 -7.623 5.778 -4.998 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -9.636 7.216 -4.950 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -9.332 6.445 -3.375 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -8.919 8.159 -3.622 1.00 0.00 H new ATOM 959 N LYS A 58 -6.485 8.859 -5.216 1.00 0.00 N ATOM 960 CA LYS A 58 -5.913 9.825 -6.154 1.00 0.00 C ATOM 961 C LYS A 58 -4.821 9.157 -6.976 1.00 0.00 C ATOM 962 O LYS A 58 -4.770 9.294 -8.200 1.00 0.00 O ATOM 963 CB LYS A 58 -5.307 11.025 -5.421 1.00 0.00 C ATOM 964 CG LYS A 58 -6.265 11.756 -4.499 1.00 0.00 C ATOM 965 CD LYS A 58 -5.568 12.922 -3.817 1.00 0.00 C ATOM 966 CE LYS A 58 -6.429 13.538 -2.734 1.00 0.00 C ATOM 967 NZ LYS A 58 -5.767 14.715 -2.115 1.00 0.00 N ATOM 0 H LYS A 58 -6.391 9.118 -4.234 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.718 10.177 -6.800 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -4.453 10.683 -4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -4.926 11.730 -6.160 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.120 12.120 -5.069 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -6.652 11.067 -3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.628 12.580 -3.383 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -5.319 13.681 -4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -7.387 13.839 -3.157 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -6.639 12.793 -1.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.384 15.112 -1.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -4.864 14.422 -1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -5.589 15.436 -2.843 1.00 0.00 H new ATOM 981 N ARG A 59 -3.952 8.430 -6.279 1.00 0.00 N ATOM 982 CA ARG A 59 -2.877 7.689 -6.922 1.00 0.00 C ATOM 983 C ARG A 59 -3.438 6.709 -7.945 1.00 0.00 C ATOM 984 O ARG A 59 -2.901 6.578 -9.045 1.00 0.00 O ATOM 985 CB ARG A 59 -2.035 6.941 -5.882 1.00 0.00 C ATOM 986 CG ARG A 59 -0.758 7.666 -5.472 1.00 0.00 C ATOM 987 CD ARG A 59 -1.035 8.995 -4.786 1.00 0.00 C ATOM 988 NE ARG A 59 0.199 9.748 -4.551 1.00 0.00 N ATOM 989 CZ ARG A 59 0.242 11.054 -4.282 1.00 0.00 C ATOM 990 NH1 ARG A 59 -0.877 11.740 -4.090 1.00 0.00 N ATOM 991 NH2 ARG A 59 1.408 11.674 -4.171 1.00 0.00 N ATOM 0 H ARG A 59 -3.974 8.340 -5.263 1.00 0.00 H new ATOM 0 HA ARG A 59 -2.236 8.404 -7.438 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.643 6.770 -4.994 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.771 5.962 -6.281 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.182 7.028 -4.802 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -0.143 7.838 -6.355 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.712 9.588 -5.400 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.540 8.817 -3.836 1.00 0.00 H new ATOM 0 HE ARG A 59 1.083 9.241 -4.596 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.780 11.269 -4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.834 12.738 -3.885 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.276 11.153 -4.291 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.437 12.673 -3.965 1.00 0.00 H new ATOM 1005 N LEU A 60 -4.523 6.032 -7.584 1.00 0.00 N ATOM 1006 CA LEU A 60 -5.174 5.094 -8.489 1.00 0.00 C ATOM 1007 C LEU A 60 -5.587 5.788 -9.781 1.00 0.00 C ATOM 1008 O LEU A 60 -5.302 5.295 -10.874 1.00 0.00 O ATOM 1009 CB LEU A 60 -6.403 4.459 -7.834 1.00 0.00 C ATOM 1010 CG LEU A 60 -6.125 3.621 -6.588 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -7.416 3.027 -6.047 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -5.122 2.521 -6.897 1.00 0.00 C ATOM 0 H LEU A 60 -4.970 6.116 -6.671 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.454 4.309 -8.720 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -7.102 5.252 -7.569 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.901 3.829 -8.571 1.00 0.00 H new ATOM 0 HG LEU A 60 -5.698 4.271 -5.825 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -7.199 2.433 -5.159 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.105 3.830 -5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.870 2.391 -6.807 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.937 1.934 -5.997 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.522 1.873 -7.677 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.188 2.966 -7.239 1.00 0.00 H new ATOM 1024 N ARG A 61 -6.243 6.937 -9.651 1.00 0.00 N ATOM 1025 CA ARG A 61 -6.698 7.684 -10.813 1.00 0.00 C ATOM 1026 C ARG A 61 -5.521 8.134 -11.668 1.00 0.00 C ATOM 1027 O ARG A 61 -5.504 7.895 -12.866 1.00 0.00 O ATOM 1028 CB ARG A 61 -7.526 8.910 -10.408 1.00 0.00 C ATOM 1029 CG ARG A 61 -8.012 9.713 -11.610 1.00 0.00 C ATOM 1030 CD ARG A 61 -7.686 11.195 -11.479 1.00 0.00 C ATOM 1031 NE ARG A 61 -8.609 11.898 -10.587 1.00 0.00 N ATOM 1032 CZ ARG A 61 -8.296 13.013 -9.919 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -7.067 13.517 -9.988 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -9.217 13.621 -9.178 1.00 0.00 N ATOM 0 H ARG A 61 -6.470 7.368 -8.755 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.330 7.011 -11.393 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -8.385 8.586 -9.821 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -6.925 9.553 -9.765 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.553 9.320 -12.517 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -9.089 9.587 -11.718 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.668 11.308 -11.105 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.716 11.658 -12.465 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.547 11.515 -10.468 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.356 13.052 -10.553 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -6.835 14.368 -9.476 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.160 13.237 -9.120 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.981 14.472 -8.667 1.00 0.00 H new ATOM 1048 N ALA A 62 -4.539 8.775 -11.040 1.00 0.00 N ATOM 1049 CA ALA A 62 -3.399 9.340 -11.761 1.00 0.00 C ATOM 1050 C ALA A 62 -2.660 8.277 -12.570 1.00 0.00 C ATOM 1051 O ALA A 62 -2.389 8.456 -13.762 1.00 0.00 O ATOM 1052 CB ALA A 62 -2.446 10.020 -10.788 1.00 0.00 C ATOM 0 H ALA A 62 -4.509 8.917 -10.030 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.784 10.080 -12.462 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.602 10.437 -11.337 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.970 10.821 -10.265 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.084 9.290 -10.064 1.00 0.00 H new ATOM 1058 N LEU A 63 -2.373 7.154 -11.933 1.00 0.00 N ATOM 1059 CA LEU A 63 -1.608 6.102 -12.566 1.00 0.00 C ATOM 1060 C LEU A 63 -2.413 5.473 -13.673 1.00 0.00 C ATOM 1061 O LEU A 63 -1.908 5.237 -14.765 1.00 0.00 O ATOM 1062 CB LEU A 63 -1.194 5.035 -11.548 1.00 0.00 C ATOM 1063 CG LEU A 63 -0.390 5.549 -10.350 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -0.012 4.401 -9.426 1.00 0.00 C ATOM 1065 CD2 LEU A 63 0.854 6.296 -10.812 1.00 0.00 C ATOM 0 H LEU A 63 -2.661 6.951 -10.976 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.704 6.543 -12.985 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.093 4.543 -11.177 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -0.604 4.276 -12.062 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.018 6.246 -9.794 1.00 0.00 H new ATOM 0 HD11 LEU A 63 0.559 4.787 -8.581 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.917 3.915 -9.061 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.593 3.678 -9.973 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.409 6.651 -9.944 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.485 5.626 -11.396 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.560 7.146 -11.428 1.00 0.00 H new ATOM 1077 N HIS A 64 -3.671 5.217 -13.393 1.00 0.00 N ATOM 1078 CA HIS A 64 -4.502 4.502 -14.328 1.00 0.00 C ATOM 1079 C HIS A 64 -5.076 5.394 -15.421 1.00 0.00 C ATOM 1080 O HIS A 64 -5.502 4.895 -16.460 1.00 0.00 O ATOM 1081 CB HIS A 64 -5.587 3.727 -13.593 1.00 0.00 C ATOM 1082 CG HIS A 64 -5.026 2.551 -12.856 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -4.299 1.560 -13.479 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -5.029 2.242 -11.542 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -3.883 0.694 -12.576 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -4.306 1.084 -11.387 1.00 0.00 N ATOM 0 H HIS A 64 -4.137 5.493 -12.529 1.00 0.00 H new ATOM 0 HA HIS A 64 -3.862 3.787 -14.845 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.094 4.388 -12.890 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.337 3.385 -14.307 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.512 2.803 -10.756 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -3.294 -0.189 -12.776 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -4.126 0.607 -10.504 1.00 0.00 H new