USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 417 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 44 LYS NZ :NH3+ -121:sc= 0.238 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 80:sc= -1.12 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.000423) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.715 X(o=-0.72,f=-0.59) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 157:sc= 0.0035 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -1.33 K(o=-1.3,f=-2.5!) USER MOD Single : A 57 SER OG : rot -36:sc= 0.555 USER MOD Single : A 58 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N VAL A 9 -4.365 16.065 -1.068 1.00 0.00 N ATOM 89 CA VAL A 9 -4.607 16.295 -2.487 1.00 0.00 C ATOM 90 C VAL A 9 -5.113 15.030 -3.171 1.00 0.00 C ATOM 91 O VAL A 9 -4.514 13.962 -3.045 1.00 0.00 O ATOM 92 CB VAL A 9 -3.331 16.777 -3.203 1.00 0.00 C ATOM 93 CG1 VAL A 9 -3.599 16.991 -4.685 1.00 0.00 C ATOM 94 CG2 VAL A 9 -2.808 18.052 -2.558 1.00 0.00 C ATOM 0 HA VAL A 9 -5.369 17.071 -2.556 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.566 16.007 -3.104 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.686 17.331 -5.174 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.924 16.053 -5.135 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.379 17.742 -4.809 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.906 18.378 -3.076 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.567 18.831 -2.625 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.575 17.861 -1.510 1.00 0.00 H new ATOM 104 N TRP A 10 -6.219 15.158 -3.896 1.00 0.00 N ATOM 105 CA TRP A 10 -6.806 14.025 -4.601 1.00 0.00 C ATOM 106 C TRP A 10 -6.247 13.915 -6.016 1.00 0.00 C ATOM 107 O TRP A 10 -5.421 14.727 -6.433 1.00 0.00 O ATOM 108 CB TRP A 10 -8.328 14.161 -4.650 1.00 0.00 C ATOM 109 CG TRP A 10 -8.976 14.077 -3.301 1.00 0.00 C ATOM 110 CD1 TRP A 10 -9.580 15.093 -2.617 1.00 0.00 C ATOM 111 CD2 TRP A 10 -9.081 12.914 -2.472 1.00 0.00 C ATOM 112 NE1 TRP A 10 -10.055 14.631 -1.413 1.00 0.00 N ATOM 113 CE2 TRP A 10 -9.763 13.298 -1.300 1.00 0.00 C ATOM 114 CE3 TRP A 10 -8.669 11.586 -2.607 1.00 0.00 C ATOM 115 CZ2 TRP A 10 -10.038 12.400 -0.272 1.00 0.00 C ATOM 116 CZ3 TRP A 10 -8.942 10.696 -1.585 1.00 0.00 C ATOM 117 CH2 TRP A 10 -9.622 11.106 -0.430 1.00 0.00 C ATOM 0 H TRP A 10 -6.727 16.035 -4.011 1.00 0.00 H new ATOM 0 HA TRP A 10 -6.547 13.117 -4.057 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.586 15.115 -5.110 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.735 13.378 -5.290 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.671 16.110 -2.970 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.546 15.191 -0.716 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.146 11.260 -3.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -10.561 12.714 0.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.626 9.667 -1.678 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -9.822 10.387 0.350 1.00 0.00 H new ATOM 128 N LYS A 11 -6.703 12.906 -6.750 1.00 0.00 N ATOM 129 CA LYS A 11 -6.250 12.690 -8.119 1.00 0.00 C ATOM 130 C LYS A 11 -7.141 11.679 -8.834 1.00 0.00 C ATOM 131 O LYS A 11 -7.718 10.781 -8.221 1.00 0.00 O ATOM 132 CB LYS A 11 -4.799 12.203 -8.128 1.00 0.00 C ATOM 133 CG LYS A 11 -4.590 10.904 -7.370 1.00 0.00 C ATOM 134 CD LYS A 11 -3.116 10.549 -7.268 1.00 0.00 C ATOM 135 CE LYS A 11 -2.595 9.952 -8.566 1.00 0.00 C ATOM 136 NZ LYS A 11 -1.228 9.383 -8.405 1.00 0.00 N ATOM 0 H LYS A 11 -7.386 12.225 -6.420 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.311 13.641 -8.649 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.476 12.068 -9.160 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.163 12.974 -7.693 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.014 10.993 -6.370 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.125 10.098 -7.872 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.542 11.442 -7.021 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.967 9.839 -6.454 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.276 9.171 -8.906 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.580 10.720 -9.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.908 8.986 -9.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.573 10.133 -8.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.247 8.632 -7.686 1.00 0.00 H new ATOM 150 N PRO A 12 -7.256 11.826 -10.163 1.00 0.00 N ATOM 151 CA PRO A 12 -8.073 10.933 -10.990 1.00 0.00 C ATOM 152 C PRO A 12 -7.477 9.534 -11.097 1.00 0.00 C ATOM 153 O PRO A 12 -6.755 9.227 -12.045 1.00 0.00 O ATOM 154 CB PRO A 12 -8.075 11.620 -12.358 1.00 0.00 C ATOM 155 CG PRO A 12 -6.824 12.428 -12.378 1.00 0.00 C ATOM 156 CD PRO A 12 -6.596 12.873 -10.960 1.00 0.00 C ATOM 0 HA PRO A 12 -9.068 10.786 -10.570 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.088 10.890 -13.167 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.955 12.250 -12.483 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.983 11.837 -12.741 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.923 13.285 -13.045 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.534 12.945 -10.727 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.031 13.855 -10.772 1.00 0.00 H new ATOM 164 N GLY A 13 -7.784 8.688 -10.118 1.00 0.00 N ATOM 165 CA GLY A 13 -7.269 7.331 -10.122 1.00 0.00 C ATOM 166 C GLY A 13 -6.987 6.814 -8.725 1.00 0.00 C ATOM 167 O GLY A 13 -6.018 6.086 -8.510 1.00 0.00 O ATOM 0 H GLY A 13 -8.380 8.918 -9.323 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.988 6.674 -10.611 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.353 7.295 -10.711 1.00 0.00 H new ATOM 171 N ASP A 14 -7.834 7.191 -7.774 1.00 0.00 N ATOM 172 CA ASP A 14 -7.671 6.761 -6.390 1.00 0.00 C ATOM 173 C ASP A 14 -9.024 6.482 -5.744 1.00 0.00 C ATOM 174 O ASP A 14 -9.937 7.305 -5.814 1.00 0.00 O ATOM 175 CB ASP A 14 -6.919 7.825 -5.588 1.00 0.00 C ATOM 176 CG ASP A 14 -5.415 7.713 -5.746 1.00 0.00 C ATOM 177 OD1 ASP A 14 -4.937 7.729 -6.899 1.00 0.00 O ATOM 178 OD2 ASP A 14 -4.717 7.610 -4.716 1.00 0.00 O ATOM 0 H ASP A 14 -8.641 7.794 -7.936 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.091 5.838 -6.389 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.243 8.815 -5.910 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.179 7.732 -4.533 1.00 0.00 H new ATOM 183 N GLU A 15 -9.147 5.316 -5.118 1.00 0.00 N ATOM 184 CA GLU A 15 -10.390 4.928 -4.462 1.00 0.00 C ATOM 185 C GLU A 15 -10.621 5.757 -3.202 1.00 0.00 C ATOM 186 O GLU A 15 -9.764 5.817 -2.320 1.00 0.00 O ATOM 187 CB GLU A 15 -10.364 3.440 -4.109 1.00 0.00 C ATOM 188 CG GLU A 15 -9.194 3.045 -3.223 1.00 0.00 C ATOM 189 CD GLU A 15 -8.815 1.584 -3.375 1.00 0.00 C ATOM 190 OE1 GLU A 15 -8.666 1.128 -4.528 1.00 0.00 O ATOM 191 OE2 GLU A 15 -8.667 0.899 -2.342 1.00 0.00 O ATOM 0 H GLU A 15 -8.401 4.624 -5.051 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.210 5.115 -5.155 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.295 3.178 -3.606 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.325 2.857 -5.029 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.333 3.667 -3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.448 3.244 -2.182 1.00 0.00 H new ATOM 198 N CYS A 16 -11.784 6.394 -3.126 1.00 0.00 N ATOM 199 CA CYS A 16 -12.129 7.221 -1.974 1.00 0.00 C ATOM 200 C CYS A 16 -13.597 7.047 -1.600 1.00 0.00 C ATOM 201 O CYS A 16 -14.368 6.432 -2.337 1.00 0.00 O ATOM 202 CB CYS A 16 -11.837 8.693 -2.272 1.00 0.00 C ATOM 203 SG CYS A 16 -12.800 9.374 -3.642 1.00 0.00 S ATOM 0 H CYS A 16 -12.504 6.354 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.518 6.900 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.035 9.280 -1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -10.776 8.803 -2.497 1.00 0.00 H new ATOM 0 HG CYS A 16 -13.994 9.675 -3.226 1.00 0.00 H new ATOM 209 N PHE A 17 -13.977 7.591 -0.449 1.00 0.00 N ATOM 210 CA PHE A 17 -15.353 7.493 0.026 1.00 0.00 C ATOM 211 C PHE A 17 -16.089 8.816 -0.166 1.00 0.00 C ATOM 212 O PHE A 17 -15.660 9.855 0.332 1.00 0.00 O ATOM 213 CB PHE A 17 -15.378 7.091 1.502 1.00 0.00 C ATOM 214 CG PHE A 17 -15.364 5.605 1.719 1.00 0.00 C ATOM 215 CD1 PHE A 17 -14.169 4.903 1.716 1.00 0.00 C ATOM 216 CD2 PHE A 17 -16.545 4.911 1.927 1.00 0.00 C ATOM 217 CE1 PHE A 17 -14.153 3.536 1.915 1.00 0.00 C ATOM 218 CE2 PHE A 17 -16.535 3.543 2.127 1.00 0.00 C ATOM 219 CZ PHE A 17 -15.337 2.855 2.122 1.00 0.00 C ATOM 0 H PHE A 17 -13.352 8.104 0.172 1.00 0.00 H new ATOM 0 HA PHE A 17 -15.860 6.727 -0.560 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -14.517 7.532 2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -16.269 7.510 1.969 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -13.240 5.430 1.556 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -17.484 5.445 1.933 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -13.215 3.000 1.909 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -17.462 3.013 2.287 1.00 0.00 H new ATOM 0 HZ PHE A 17 -15.326 1.787 2.280 1.00 0.00 H new ATOM 229 N ALA A 18 -17.201 8.767 -0.892 1.00 0.00 N ATOM 230 CA ALA A 18 -17.999 9.959 -1.149 1.00 0.00 C ATOM 231 C ALA A 18 -19.350 9.878 -0.447 1.00 0.00 C ATOM 232 O ALA A 18 -19.985 8.823 -0.420 1.00 0.00 O ATOM 233 CB ALA A 18 -18.191 10.154 -2.646 1.00 0.00 C ATOM 0 H ALA A 18 -17.570 7.914 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 18 -17.462 10.818 -0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -18.789 11.048 -2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -17.219 10.267 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -18.703 9.287 -3.063 1.00 0.00 H new ATOM 239 N LEU A 19 -19.785 10.998 0.121 1.00 0.00 N ATOM 240 CA LEU A 19 -21.061 11.053 0.825 1.00 0.00 C ATOM 241 C LEU A 19 -22.217 11.222 -0.156 1.00 0.00 C ATOM 242 O LEU A 19 -22.321 12.241 -0.839 1.00 0.00 O ATOM 243 CB LEU A 19 -21.061 12.203 1.833 1.00 0.00 C ATOM 244 CG LEU A 19 -21.914 11.998 3.085 1.00 0.00 C ATOM 245 CD1 LEU A 19 -21.233 11.032 4.042 1.00 0.00 C ATOM 246 CD2 LEU A 19 -22.182 13.330 3.771 1.00 0.00 C ATOM 0 H LEU A 19 -19.273 11.880 0.108 1.00 0.00 H new ATOM 0 HA LEU A 19 -21.195 10.111 1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -20.033 12.387 2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -21.406 13.104 1.326 1.00 0.00 H new ATOM 0 HG LEU A 19 -22.869 11.567 2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -21.855 10.898 4.927 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -21.092 10.070 3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -20.264 11.434 4.337 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -22.790 13.165 4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -21.236 13.788 4.059 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -22.712 13.992 3.086 1.00 0.00 H new ATOM 258 N TYR A 20 -23.084 10.217 -0.220 1.00 0.00 N ATOM 259 CA TYR A 20 -24.232 10.254 -1.118 1.00 0.00 C ATOM 260 C TYR A 20 -25.110 11.467 -0.829 1.00 0.00 C ATOM 261 O TYR A 20 -25.403 11.775 0.327 1.00 0.00 O ATOM 262 CB TYR A 20 -25.054 8.971 -0.981 1.00 0.00 C ATOM 263 CG TYR A 20 -25.777 8.578 -2.249 1.00 0.00 C ATOM 264 CD1 TYR A 20 -25.129 8.601 -3.478 1.00 0.00 C ATOM 265 CD2 TYR A 20 -27.109 8.181 -2.218 1.00 0.00 C ATOM 266 CE1 TYR A 20 -25.787 8.243 -4.639 1.00 0.00 C ATOM 267 CE2 TYR A 20 -27.774 7.820 -3.374 1.00 0.00 C ATOM 268 CZ TYR A 20 -27.109 7.853 -4.582 1.00 0.00 C ATOM 269 OH TYR A 20 -27.766 7.495 -5.736 1.00 0.00 O ATOM 0 H TYR A 20 -23.013 9.367 0.339 1.00 0.00 H new ATOM 0 HA TYR A 20 -23.860 10.332 -2.140 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.394 8.157 -0.682 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -25.784 9.100 -0.182 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -24.093 8.904 -3.527 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -27.633 8.154 -1.274 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -25.269 8.268 -5.586 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.809 7.514 -3.332 1.00 0.00 H new ATOM 0 HH TYR A 20 -28.689 7.245 -5.523 1.00 0.00 H new ATOM 279 N TRP A 21 -25.528 12.152 -1.887 1.00 0.00 N ATOM 280 CA TRP A 21 -26.374 13.332 -1.749 1.00 0.00 C ATOM 281 C TRP A 21 -27.815 12.936 -1.446 1.00 0.00 C ATOM 282 O TRP A 21 -28.694 13.792 -1.344 1.00 0.00 O ATOM 283 CB TRP A 21 -26.321 14.176 -3.024 1.00 0.00 C ATOM 284 CG TRP A 21 -26.876 13.473 -4.225 1.00 0.00 C ATOM 285 CD1 TRP A 21 -26.186 12.701 -5.116 1.00 0.00 C ATOM 286 CD2 TRP A 21 -28.238 13.478 -4.667 1.00 0.00 C ATOM 287 NE1 TRP A 21 -27.036 12.227 -6.085 1.00 0.00 N ATOM 288 CE2 TRP A 21 -28.301 12.689 -5.832 1.00 0.00 C ATOM 289 CE3 TRP A 21 -29.411 14.071 -4.192 1.00 0.00 C ATOM 290 CZ2 TRP A 21 -29.489 12.480 -6.527 1.00 0.00 C ATOM 291 CZ3 TRP A 21 -30.590 13.863 -4.882 1.00 0.00 C ATOM 292 CH2 TRP A 21 -30.622 13.073 -6.039 1.00 0.00 C ATOM 0 H TRP A 21 -25.295 11.911 -2.850 1.00 0.00 H new ATOM 0 HA TRP A 21 -25.996 13.923 -0.915 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -26.877 15.099 -2.863 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -25.287 14.457 -3.222 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -25.127 12.494 -5.066 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -26.769 11.628 -6.866 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -29.396 14.681 -3.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -29.516 11.872 -7.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -31.502 14.317 -4.524 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -31.559 12.929 -6.556 1.00 0.00 H new ATOM 303 N GLU A 22 -28.050 11.636 -1.305 1.00 0.00 N ATOM 304 CA GLU A 22 -29.386 11.128 -1.015 1.00 0.00 C ATOM 305 C GLU A 22 -29.418 10.423 0.338 1.00 0.00 C ATOM 306 O GLU A 22 -30.411 10.493 1.063 1.00 0.00 O ATOM 307 CB GLU A 22 -29.841 10.167 -2.114 1.00 0.00 C ATOM 308 CG GLU A 22 -30.509 10.859 -3.290 1.00 0.00 C ATOM 309 CD GLU A 22 -31.862 11.442 -2.932 1.00 0.00 C ATOM 310 OE1 GLU A 22 -31.895 12.473 -2.228 1.00 0.00 O ATOM 311 OE2 GLU A 22 -32.887 10.867 -3.354 1.00 0.00 O ATOM 0 H GLU A 22 -27.333 10.915 -1.387 1.00 0.00 H new ATOM 0 HA GLU A 22 -30.069 11.977 -0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -28.978 9.607 -2.475 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -30.535 9.443 -1.687 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -29.860 11.655 -3.655 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -30.629 10.146 -4.106 1.00 0.00 H new ATOM 318 N ASP A 23 -28.326 9.744 0.671 1.00 0.00 N ATOM 319 CA ASP A 23 -28.228 9.026 1.936 1.00 0.00 C ATOM 320 C ASP A 23 -27.288 9.746 2.898 1.00 0.00 C ATOM 321 O ASP A 23 -27.383 9.582 4.113 1.00 0.00 O ATOM 322 CB ASP A 23 -27.738 7.596 1.699 1.00 0.00 C ATOM 323 CG ASP A 23 -28.871 6.642 1.376 1.00 0.00 C ATOM 324 OD1 ASP A 23 -29.457 6.767 0.280 1.00 0.00 O ATOM 325 OD2 ASP A 23 -29.173 5.771 2.219 1.00 0.00 O ATOM 0 H ASP A 23 -27.496 9.676 0.082 1.00 0.00 H new ATOM 0 HA ASP A 23 -29.221 8.992 2.384 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -27.019 7.592 0.880 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -27.212 7.244 2.586 1.00 0.00 H new ATOM 330 N ASN A 24 -26.380 10.543 2.344 1.00 0.00 N ATOM 331 CA ASN A 24 -25.422 11.287 3.153 1.00 0.00 C ATOM 332 C ASN A 24 -24.515 10.339 3.932 1.00 0.00 C ATOM 333 O ASN A 24 -24.015 10.680 5.004 1.00 0.00 O ATOM 334 CB ASN A 24 -26.154 12.219 4.121 1.00 0.00 C ATOM 335 CG ASN A 24 -26.579 13.517 3.463 1.00 0.00 C ATOM 336 OD1 ASN A 24 -25.798 14.464 3.370 1.00 0.00 O ATOM 337 ND2 ASN A 24 -27.824 13.567 3.002 1.00 0.00 N ATOM 0 H ASN A 24 -26.288 10.690 1.339 1.00 0.00 H new ATOM 0 HA ASN A 24 -24.804 11.883 2.481 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -27.033 11.710 4.516 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -25.506 12.440 4.969 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -28.167 14.414 2.549 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -28.437 12.758 3.101 1.00 0.00 H new ATOM 344 N LYS A 25 -24.305 9.147 3.384 1.00 0.00 N ATOM 345 CA LYS A 25 -23.457 8.148 4.024 1.00 0.00 C ATOM 346 C LYS A 25 -22.192 7.904 3.207 1.00 0.00 C ATOM 347 O LYS A 25 -22.233 7.869 1.977 1.00 0.00 O ATOM 348 CB LYS A 25 -24.224 6.835 4.201 1.00 0.00 C ATOM 349 CG LYS A 25 -25.325 6.910 5.244 1.00 0.00 C ATOM 350 CD LYS A 25 -25.595 5.550 5.867 1.00 0.00 C ATOM 351 CE LYS A 25 -24.567 5.212 6.936 1.00 0.00 C ATOM 352 NZ LYS A 25 -24.853 5.910 8.221 1.00 0.00 N ATOM 0 H LYS A 25 -24.711 8.849 2.497 1.00 0.00 H new ATOM 0 HA LYS A 25 -23.168 8.528 5.004 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -24.660 6.547 3.244 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -23.523 6.049 4.481 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -25.042 7.619 6.023 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -26.238 7.289 4.784 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -26.593 5.541 6.305 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -25.580 4.784 5.092 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -24.557 4.135 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -23.573 5.490 6.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -23.967 6.044 8.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -25.282 6.837 8.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -25.510 5.337 8.788 1.00 0.00 H new ATOM 366 N PHE A 26 -21.070 7.735 3.899 1.00 0.00 N ATOM 367 CA PHE A 26 -19.793 7.494 3.237 1.00 0.00 C ATOM 368 C PHE A 26 -19.804 6.155 2.505 1.00 0.00 C ATOM 369 O PHE A 26 -19.865 5.095 3.128 1.00 0.00 O ATOM 370 CB PHE A 26 -18.653 7.521 4.257 1.00 0.00 C ATOM 371 CG PHE A 26 -18.386 8.887 4.822 1.00 0.00 C ATOM 372 CD1 PHE A 26 -17.936 9.913 4.006 1.00 0.00 C ATOM 373 CD2 PHE A 26 -18.586 9.146 6.168 1.00 0.00 C ATOM 374 CE1 PHE A 26 -17.688 11.170 4.523 1.00 0.00 C ATOM 375 CE2 PHE A 26 -18.341 10.402 6.691 1.00 0.00 C ATOM 376 CZ PHE A 26 -17.892 11.416 5.867 1.00 0.00 C ATOM 0 H PHE A 26 -21.019 7.760 4.917 1.00 0.00 H new ATOM 0 HA PHE A 26 -19.636 8.287 2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -18.890 6.839 5.073 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.744 7.148 3.784 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -17.777 9.728 2.954 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -18.938 8.357 6.817 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -17.335 11.960 3.877 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -18.500 10.590 7.742 1.00 0.00 H new ATOM 0 HZ PHE A 26 -17.701 12.399 6.273 1.00 0.00 H new ATOM 386 N TYR A 27 -19.746 6.213 1.179 1.00 0.00 N ATOM 387 CA TYR A 27 -19.752 5.006 0.361 1.00 0.00 C ATOM 388 C TYR A 27 -18.508 4.939 -0.520 1.00 0.00 C ATOM 389 O TYR A 27 -18.003 5.963 -0.979 1.00 0.00 O ATOM 390 CB TYR A 27 -21.010 4.960 -0.508 1.00 0.00 C ATOM 391 CG TYR A 27 -22.286 4.786 0.284 1.00 0.00 C ATOM 392 CD1 TYR A 27 -22.418 3.758 1.210 1.00 0.00 C ATOM 393 CD2 TYR A 27 -23.360 5.649 0.106 1.00 0.00 C ATOM 394 CE1 TYR A 27 -23.583 3.595 1.934 1.00 0.00 C ATOM 395 CE2 TYR A 27 -24.529 5.494 0.827 1.00 0.00 C ATOM 396 CZ TYR A 27 -24.635 4.466 1.739 1.00 0.00 C ATOM 397 OH TYR A 27 -25.797 4.307 2.460 1.00 0.00 O ATOM 0 H TYR A 27 -19.694 7.082 0.648 1.00 0.00 H new ATOM 0 HA TYR A 27 -19.749 4.145 1.029 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -21.075 5.881 -1.088 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -20.920 4.140 -1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -21.596 3.075 1.366 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -23.280 6.455 -0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -23.670 2.790 2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -25.354 6.174 0.677 1.00 0.00 H new ATOM 0 HH TYR A 27 -26.438 5.003 2.205 1.00 0.00 H new ATOM 407 N ARG A 28 -18.021 3.724 -0.753 1.00 0.00 N ATOM 408 CA ARG A 28 -16.837 3.522 -1.579 1.00 0.00 C ATOM 409 C ARG A 28 -16.986 4.225 -2.925 1.00 0.00 C ATOM 410 O ARG A 28 -18.098 4.412 -3.419 1.00 0.00 O ATOM 411 CB ARG A 28 -16.590 2.028 -1.797 1.00 0.00 C ATOM 412 CG ARG A 28 -15.240 1.718 -2.422 1.00 0.00 C ATOM 413 CD ARG A 28 -14.725 0.355 -1.989 1.00 0.00 C ATOM 414 NE ARG A 28 -13.881 -0.261 -3.010 1.00 0.00 N ATOM 415 CZ ARG A 28 -13.513 -1.537 -2.987 1.00 0.00 C ATOM 416 NH1 ARG A 28 -13.914 -2.329 -2.002 1.00 0.00 N ATOM 417 NH2 ARG A 28 -12.744 -2.025 -3.953 1.00 0.00 N ATOM 0 H ARG A 28 -18.428 2.866 -0.382 1.00 0.00 H new ATOM 0 HA ARG A 28 -15.983 3.953 -1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.664 1.513 -0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -17.377 1.628 -2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -15.326 1.747 -3.508 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.521 2.487 -2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -14.158 0.459 -1.064 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.569 -0.300 -1.773 1.00 0.00 H new ATOM 0 HE ARG A 28 -13.557 0.321 -3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -14.507 -1.959 -1.259 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.630 -3.308 -1.987 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.435 -1.420 -4.714 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.462 -3.005 -3.934 1.00 0.00 H new ATOM 431 N ALA A 29 -15.859 4.612 -3.512 1.00 0.00 N ATOM 432 CA ALA A 29 -15.864 5.293 -4.801 1.00 0.00 C ATOM 433 C ALA A 29 -14.448 5.447 -5.346 1.00 0.00 C ATOM 434 O ALA A 29 -13.489 4.953 -4.755 1.00 0.00 O ATOM 435 CB ALA A 29 -16.534 6.653 -4.677 1.00 0.00 C ATOM 0 H ALA A 29 -14.931 4.466 -3.116 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.432 4.683 -5.504 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.531 7.150 -5.647 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -17.562 6.523 -4.340 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.990 7.262 -3.955 1.00 0.00 H new ATOM 441 N GLU A 30 -14.325 6.135 -6.477 1.00 0.00 N ATOM 442 CA GLU A 30 -13.026 6.352 -7.102 1.00 0.00 C ATOM 443 C GLU A 30 -12.973 7.713 -7.790 1.00 0.00 C ATOM 444 O GLU A 30 -13.780 8.006 -8.673 1.00 0.00 O ATOM 445 CB GLU A 30 -12.730 5.244 -8.115 1.00 0.00 C ATOM 446 CG GLU A 30 -11.265 5.152 -8.506 1.00 0.00 C ATOM 447 CD GLU A 30 -11.060 4.464 -9.842 1.00 0.00 C ATOM 448 OE1 GLU A 30 -11.263 5.120 -10.885 1.00 0.00 O ATOM 449 OE2 GLU A 30 -10.697 3.269 -9.844 1.00 0.00 O ATOM 0 H GLU A 30 -15.109 6.551 -6.979 1.00 0.00 H new ATOM 0 HA GLU A 30 -12.268 6.330 -6.319 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -13.047 4.288 -7.698 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -13.327 5.414 -9.011 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.841 6.155 -8.549 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.720 4.608 -7.734 1.00 0.00 H new ATOM 456 N VAL A 31 -12.018 8.541 -7.379 1.00 0.00 N ATOM 457 CA VAL A 31 -11.859 9.871 -7.956 1.00 0.00 C ATOM 458 C VAL A 31 -11.819 9.808 -9.479 1.00 0.00 C ATOM 459 O VAL A 31 -10.829 9.375 -10.066 1.00 0.00 O ATOM 460 CB VAL A 31 -10.575 10.553 -7.448 1.00 0.00 C ATOM 461 CG1 VAL A 31 -10.446 11.952 -8.031 1.00 0.00 C ATOM 462 CG2 VAL A 31 -10.561 10.597 -5.927 1.00 0.00 C ATOM 0 H VAL A 31 -11.343 8.315 -6.649 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.722 10.458 -7.642 1.00 0.00 H new ATOM 0 HB VAL A 31 -9.718 9.967 -7.780 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -9.533 12.418 -7.661 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -10.407 11.891 -9.119 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.306 12.551 -7.732 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -9.647 11.082 -5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.425 11.159 -5.571 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.602 9.581 -5.533 1.00 0.00 H new ATOM 472 N GLU A 32 -12.904 10.245 -10.112 1.00 0.00 N ATOM 473 CA GLU A 32 -12.993 10.238 -11.567 1.00 0.00 C ATOM 474 C GLU A 32 -12.190 11.389 -12.167 1.00 0.00 C ATOM 475 O GLU A 32 -11.298 11.176 -12.987 1.00 0.00 O ATOM 476 CB GLU A 32 -14.454 10.334 -12.012 1.00 0.00 C ATOM 477 CG GLU A 32 -14.726 9.680 -13.356 1.00 0.00 C ATOM 478 CD GLU A 32 -14.017 10.380 -14.499 1.00 0.00 C ATOM 479 OE1 GLU A 32 -12.836 10.062 -14.748 1.00 0.00 O ATOM 480 OE2 GLU A 32 -14.644 11.246 -15.145 1.00 0.00 O ATOM 0 H GLU A 32 -13.732 10.608 -9.640 1.00 0.00 H new ATOM 0 HA GLU A 32 -12.573 9.299 -11.926 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -15.086 9.868 -11.256 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -14.741 11.384 -12.064 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -14.408 8.638 -13.320 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -15.799 9.679 -13.545 1.00 0.00 H new ATOM 487 N ALA A 33 -12.515 12.609 -11.751 1.00 0.00 N ATOM 488 CA ALA A 33 -11.825 13.794 -12.245 1.00 0.00 C ATOM 489 C ALA A 33 -12.061 14.989 -11.328 1.00 0.00 C ATOM 490 O ALA A 33 -13.157 15.169 -10.795 1.00 0.00 O ATOM 491 CB ALA A 33 -12.276 14.115 -13.662 1.00 0.00 C ATOM 0 H ALA A 33 -13.252 12.802 -11.073 1.00 0.00 H new ATOM 0 HA ALA A 33 -10.756 13.584 -12.255 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -11.753 15.002 -14.018 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.049 13.273 -14.316 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.350 14.300 -13.669 1.00 0.00 H new ATOM 497 N LEU A 34 -11.027 15.804 -11.148 1.00 0.00 N ATOM 498 CA LEU A 34 -11.122 16.983 -10.294 1.00 0.00 C ATOM 499 C LEU A 34 -11.488 18.218 -11.111 1.00 0.00 C ATOM 500 O LEU A 34 -11.346 18.231 -12.334 1.00 0.00 O ATOM 501 CB LEU A 34 -9.799 17.214 -9.562 1.00 0.00 C ATOM 502 CG LEU A 34 -9.197 15.995 -8.863 1.00 0.00 C ATOM 503 CD1 LEU A 34 -7.690 16.148 -8.728 1.00 0.00 C ATOM 504 CD2 LEU A 34 -9.838 15.793 -7.498 1.00 0.00 C ATOM 0 H LEU A 34 -10.114 15.670 -11.582 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.910 16.809 -9.561 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.071 17.593 -10.280 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.950 17.996 -8.818 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.400 15.114 -9.472 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.279 15.271 -8.228 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.244 16.244 -9.718 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.466 17.039 -8.141 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.398 14.921 -7.015 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.666 16.675 -6.881 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.910 15.638 -7.619 1.00 0.00 H new ATOM 516 N HIS A 35 -11.957 19.256 -10.426 1.00 0.00 N ATOM 517 CA HIS A 35 -12.341 20.498 -11.087 1.00 0.00 C ATOM 518 C HIS A 35 -11.182 21.491 -11.092 1.00 0.00 C ATOM 519 O HIS A 35 -10.134 21.240 -10.498 1.00 0.00 O ATOM 520 CB HIS A 35 -13.555 21.117 -10.393 1.00 0.00 C ATOM 521 CG HIS A 35 -14.361 22.013 -11.282 1.00 0.00 C ATOM 522 ND1 HIS A 35 -14.926 23.193 -10.848 1.00 0.00 N ATOM 523 CD2 HIS A 35 -14.693 21.897 -12.589 1.00 0.00 C ATOM 524 CE1 HIS A 35 -15.573 23.764 -11.848 1.00 0.00 C ATOM 525 NE2 HIS A 35 -15.447 22.997 -12.917 1.00 0.00 N ATOM 0 H HIS A 35 -12.080 19.262 -9.413 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.602 20.265 -12.119 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -14.196 20.318 -10.019 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.217 21.686 -9.527 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -14.416 21.090 -13.251 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -16.113 24.698 -11.800 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -15.845 23.191 -13.836 1.00 0.00 H new ATOM 534 N SER A 36 -11.379 22.619 -11.768 1.00 0.00 N ATOM 535 CA SER A 36 -10.349 23.648 -11.854 1.00 0.00 C ATOM 536 C SER A 36 -10.277 24.454 -10.560 1.00 0.00 C ATOM 537 O SER A 36 -9.210 24.599 -9.964 1.00 0.00 O ATOM 538 CB SER A 36 -10.627 24.580 -13.035 1.00 0.00 C ATOM 539 OG SER A 36 -10.221 23.989 -14.257 1.00 0.00 O ATOM 0 H SER A 36 -12.242 22.843 -12.264 1.00 0.00 H new ATOM 0 HA SER A 36 -9.389 23.155 -12.008 1.00 0.00 H new ATOM 0 HB2 SER A 36 -11.691 24.813 -13.076 1.00 0.00 H new ATOM 0 HB3 SER A 36 -10.100 25.523 -12.890 1.00 0.00 H new ATOM 0 HG SER A 36 -10.411 24.603 -14.996 1.00 0.00 H new ATOM 545 N SER A 37 -11.422 24.978 -10.133 1.00 0.00 N ATOM 546 CA SER A 37 -11.489 25.773 -8.913 1.00 0.00 C ATOM 547 C SER A 37 -10.833 25.039 -7.748 1.00 0.00 C ATOM 548 O SER A 37 -9.936 25.568 -7.092 1.00 0.00 O ATOM 549 CB SER A 37 -12.945 26.098 -8.570 1.00 0.00 C ATOM 550 OG SER A 37 -13.023 27.055 -7.528 1.00 0.00 O ATOM 0 H SER A 37 -12.315 24.866 -10.614 1.00 0.00 H new ATOM 0 HA SER A 37 -10.947 26.703 -9.085 1.00 0.00 H new ATOM 0 HB2 SER A 37 -13.454 26.478 -9.456 1.00 0.00 H new ATOM 0 HB3 SER A 37 -13.463 25.187 -8.271 1.00 0.00 H new ATOM 0 HG SER A 37 -13.963 27.246 -7.329 1.00 0.00 H new ATOM 556 N GLY A 38 -11.287 23.814 -7.497 1.00 0.00 N ATOM 557 CA GLY A 38 -10.733 23.026 -6.412 1.00 0.00 C ATOM 558 C GLY A 38 -11.677 22.922 -5.230 1.00 0.00 C ATOM 559 O GLY A 38 -11.257 23.041 -4.079 1.00 0.00 O ATOM 0 H GLY A 38 -12.028 23.354 -8.026 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.500 22.025 -6.776 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.794 23.473 -6.085 1.00 0.00 H new ATOM 563 N MET A 39 -12.957 22.702 -5.514 1.00 0.00 N ATOM 564 CA MET A 39 -13.963 22.583 -4.465 1.00 0.00 C ATOM 565 C MET A 39 -14.688 21.244 -4.557 1.00 0.00 C ATOM 566 O MET A 39 -14.781 20.507 -3.575 1.00 0.00 O ATOM 567 CB MET A 39 -14.970 23.730 -4.563 1.00 0.00 C ATOM 568 CG MET A 39 -14.463 25.036 -3.972 1.00 0.00 C ATOM 569 SD MET A 39 -14.594 25.081 -2.174 1.00 0.00 S ATOM 570 CE MET A 39 -12.998 25.767 -1.735 1.00 0.00 C ATOM 0 H MET A 39 -13.322 22.603 -6.461 1.00 0.00 H new ATOM 0 HA MET A 39 -13.456 22.636 -3.501 1.00 0.00 H new ATOM 0 HB2 MET A 39 -15.226 23.890 -5.611 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.888 23.441 -4.051 1.00 0.00 H new ATOM 0 HG2 MET A 39 -13.422 25.181 -4.260 1.00 0.00 H new ATOM 0 HG3 MET A 39 -15.029 25.866 -4.395 1.00 0.00 H new ATOM 0 HE1 MET A 39 -12.926 25.857 -0.651 1.00 0.00 H new ATOM 0 HE2 MET A 39 -12.207 25.110 -2.098 1.00 0.00 H new ATOM 0 HE3 MET A 39 -12.888 26.752 -2.189 1.00 0.00 H new ATOM 580 N THR A 40 -15.203 20.936 -5.744 1.00 0.00 N ATOM 581 CA THR A 40 -15.922 19.687 -5.963 1.00 0.00 C ATOM 582 C THR A 40 -15.216 18.821 -7.001 1.00 0.00 C ATOM 583 O THR A 40 -14.398 19.311 -7.779 1.00 0.00 O ATOM 584 CB THR A 40 -17.369 19.945 -6.424 1.00 0.00 C ATOM 585 OG1 THR A 40 -17.367 20.635 -7.679 1.00 0.00 O ATOM 586 CG2 THR A 40 -18.128 20.763 -5.391 1.00 0.00 C ATOM 0 H THR A 40 -15.135 21.534 -6.567 1.00 0.00 H new ATOM 0 HA THR A 40 -15.941 19.162 -5.008 1.00 0.00 H new ATOM 0 HB THR A 40 -17.868 18.983 -6.540 1.00 0.00 H new ATOM 0 HG1 THR A 40 -18.216 20.475 -8.141 1.00 0.00 H new ATOM 0 HG21 THR A 40 -19.147 20.933 -5.738 1.00 0.00 H new ATOM 0 HG22 THR A 40 -18.152 20.222 -4.445 1.00 0.00 H new ATOM 0 HG23 THR A 40 -17.629 21.722 -5.248 1.00 0.00 H new ATOM 594 N ALA A 41 -15.539 17.532 -7.008 1.00 0.00 N ATOM 595 CA ALA A 41 -14.938 16.599 -7.953 1.00 0.00 C ATOM 596 C ALA A 41 -15.915 15.489 -8.325 1.00 0.00 C ATOM 597 O ALA A 41 -16.819 15.160 -7.556 1.00 0.00 O ATOM 598 CB ALA A 41 -13.661 16.009 -7.372 1.00 0.00 C ATOM 0 H ALA A 41 -16.214 17.110 -6.370 1.00 0.00 H new ATOM 0 HA ALA A 41 -14.691 17.148 -8.861 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.223 15.314 -8.088 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.952 16.810 -7.163 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -13.892 15.480 -6.448 1.00 0.00 H new ATOM 604 N VAL A 42 -15.727 14.914 -9.508 1.00 0.00 N ATOM 605 CA VAL A 42 -16.592 13.840 -9.982 1.00 0.00 C ATOM 606 C VAL A 42 -16.087 12.480 -9.512 1.00 0.00 C ATOM 607 O VAL A 42 -15.047 12.002 -9.964 1.00 0.00 O ATOM 608 CB VAL A 42 -16.690 13.835 -11.519 1.00 0.00 C ATOM 609 CG1 VAL A 42 -17.633 12.739 -11.991 1.00 0.00 C ATOM 610 CG2 VAL A 42 -17.144 15.195 -12.028 1.00 0.00 C ATOM 0 H VAL A 42 -14.983 15.174 -10.156 1.00 0.00 H new ATOM 0 HA VAL A 42 -17.581 14.022 -9.563 1.00 0.00 H new ATOM 0 HB VAL A 42 -15.700 13.631 -11.928 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -17.689 12.751 -13.079 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -17.261 11.770 -11.658 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -18.626 12.909 -11.574 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -17.208 15.174 -13.116 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -18.123 15.431 -11.612 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -16.427 15.956 -11.722 1.00 0.00 H new ATOM 620 N VAL A 43 -16.831 11.862 -8.601 1.00 0.00 N ATOM 621 CA VAL A 43 -16.461 10.555 -8.069 1.00 0.00 C ATOM 622 C VAL A 43 -17.456 9.484 -8.501 1.00 0.00 C ATOM 623 O VAL A 43 -18.665 9.715 -8.518 1.00 0.00 O ATOM 624 CB VAL A 43 -16.381 10.577 -6.531 1.00 0.00 C ATOM 625 CG1 VAL A 43 -15.403 11.644 -6.062 1.00 0.00 C ATOM 626 CG2 VAL A 43 -17.759 10.804 -5.930 1.00 0.00 C ATOM 0 H VAL A 43 -17.694 12.245 -8.215 1.00 0.00 H new ATOM 0 HA VAL A 43 -15.477 10.316 -8.473 1.00 0.00 H new ATOM 0 HB VAL A 43 -16.016 9.609 -6.189 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -15.360 11.645 -4.973 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -14.412 11.432 -6.464 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -15.735 12.621 -6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -17.684 10.817 -4.843 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -18.155 11.758 -6.278 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -18.427 10.000 -6.238 1.00 0.00 H new ATOM 636 N LYS A 44 -16.939 8.310 -8.848 1.00 0.00 N ATOM 637 CA LYS A 44 -17.782 7.200 -9.279 1.00 0.00 C ATOM 638 C LYS A 44 -18.044 6.238 -8.125 1.00 0.00 C ATOM 639 O LYS A 44 -17.113 5.765 -7.474 1.00 0.00 O ATOM 640 CB LYS A 44 -17.122 6.453 -10.440 1.00 0.00 C ATOM 641 CG LYS A 44 -18.054 5.484 -11.147 1.00 0.00 C ATOM 642 CD LYS A 44 -17.324 4.688 -12.216 1.00 0.00 C ATOM 643 CE LYS A 44 -18.288 3.850 -13.042 1.00 0.00 C ATOM 644 NZ LYS A 44 -18.809 4.601 -14.217 1.00 0.00 N ATOM 0 H LYS A 44 -15.940 8.102 -8.839 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.736 7.608 -9.613 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -16.749 7.179 -11.163 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -16.258 5.905 -10.064 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -18.491 4.801 -10.419 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -18.877 6.035 -11.601 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -16.780 5.369 -12.870 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.585 4.038 -11.747 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -17.783 2.946 -13.383 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.121 3.532 -12.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -19.846 4.655 -14.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -18.412 5.562 -14.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -18.534 4.111 -15.092 1.00 0.00 H new ATOM 658 N PHE A 45 -19.318 5.951 -7.878 1.00 0.00 N ATOM 659 CA PHE A 45 -19.703 5.044 -6.803 1.00 0.00 C ATOM 660 C PHE A 45 -19.629 3.591 -7.264 1.00 0.00 C ATOM 661 O PHE A 45 -20.202 3.222 -8.290 1.00 0.00 O ATOM 662 CB PHE A 45 -21.118 5.365 -6.318 1.00 0.00 C ATOM 663 CG PHE A 45 -21.180 6.539 -5.384 1.00 0.00 C ATOM 664 CD1 PHE A 45 -20.558 6.490 -4.147 1.00 0.00 C ATOM 665 CD2 PHE A 45 -21.860 7.691 -5.742 1.00 0.00 C ATOM 666 CE1 PHE A 45 -20.612 7.569 -3.284 1.00 0.00 C ATOM 667 CE2 PHE A 45 -21.918 8.774 -4.884 1.00 0.00 C ATOM 668 CZ PHE A 45 -21.294 8.712 -3.653 1.00 0.00 C ATOM 0 H PHE A 45 -20.101 6.333 -8.408 1.00 0.00 H new ATOM 0 HA PHE A 45 -19.004 5.181 -5.978 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -21.753 5.564 -7.181 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -21.529 4.489 -5.816 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -20.024 5.598 -3.853 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -22.351 7.744 -6.703 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -20.122 7.518 -2.323 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -22.450 9.667 -5.176 1.00 0.00 H new ATOM 0 HZ PHE A 45 -21.339 9.556 -2.980 1.00 0.00 H new ATOM 678 N THR A 46 -18.917 2.769 -6.499 1.00 0.00 N ATOM 679 CA THR A 46 -18.765 1.358 -6.829 1.00 0.00 C ATOM 680 C THR A 46 -20.089 0.615 -6.689 1.00 0.00 C ATOM 681 O THR A 46 -20.371 -0.318 -7.441 1.00 0.00 O ATOM 682 CB THR A 46 -17.712 0.681 -5.931 1.00 0.00 C ATOM 683 OG1 THR A 46 -17.159 -0.459 -6.598 1.00 0.00 O ATOM 684 CG2 THR A 46 -18.325 0.252 -4.606 1.00 0.00 C ATOM 0 H THR A 46 -18.437 3.057 -5.646 1.00 0.00 H new ATOM 0 HA THR A 46 -18.432 1.310 -7.866 1.00 0.00 H new ATOM 0 HB THR A 46 -16.921 1.403 -5.730 1.00 0.00 H new ATOM 0 HG1 THR A 46 -16.490 -0.883 -6.021 1.00 0.00 H new ATOM 0 HG21 THR A 46 -17.562 -0.223 -3.989 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.718 1.126 -4.087 1.00 0.00 H new ATOM 0 HG23 THR A 46 -19.134 -0.455 -4.791 1.00 0.00 H new ATOM 692 N ASP A 47 -20.897 1.034 -5.722 1.00 0.00 N ATOM 693 CA ASP A 47 -22.193 0.409 -5.484 1.00 0.00 C ATOM 694 C ASP A 47 -22.853 0.009 -6.800 1.00 0.00 C ATOM 695 O ASP A 47 -23.174 -1.161 -7.015 1.00 0.00 O ATOM 696 CB ASP A 47 -23.108 1.360 -4.710 1.00 0.00 C ATOM 697 CG ASP A 47 -22.706 1.491 -3.254 1.00 0.00 C ATOM 698 OD1 ASP A 47 -22.803 0.487 -2.518 1.00 0.00 O ATOM 699 OD2 ASP A 47 -22.293 2.598 -2.851 1.00 0.00 O ATOM 0 H ASP A 47 -20.678 1.804 -5.090 1.00 0.00 H new ATOM 0 HA ASP A 47 -22.031 -0.491 -4.890 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -23.087 2.343 -5.180 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -24.135 1.000 -4.770 1.00 0.00 H new ATOM 704 N TYR A 48 -23.053 0.986 -7.677 1.00 0.00 N ATOM 705 CA TYR A 48 -23.678 0.737 -8.971 1.00 0.00 C ATOM 706 C TYR A 48 -22.752 1.148 -10.111 1.00 0.00 C ATOM 707 O TYR A 48 -22.607 0.429 -11.099 1.00 0.00 O ATOM 708 CB TYR A 48 -25.003 1.494 -9.075 1.00 0.00 C ATOM 709 CG TYR A 48 -25.954 1.212 -7.934 1.00 0.00 C ATOM 710 CD1 TYR A 48 -25.710 1.713 -6.661 1.00 0.00 C ATOM 711 CD2 TYR A 48 -27.096 0.446 -8.129 1.00 0.00 C ATOM 712 CE1 TYR A 48 -26.576 1.458 -5.615 1.00 0.00 C ATOM 713 CE2 TYR A 48 -27.968 0.186 -7.089 1.00 0.00 C ATOM 714 CZ TYR A 48 -27.703 0.694 -5.834 1.00 0.00 C ATOM 715 OH TYR A 48 -28.569 0.438 -4.796 1.00 0.00 O ATOM 0 H TYR A 48 -22.791 1.959 -7.516 1.00 0.00 H new ATOM 0 HA TYR A 48 -23.872 -0.332 -9.053 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -24.798 2.564 -9.110 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -25.489 1.231 -10.015 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -24.828 2.312 -6.486 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -27.306 0.047 -9.110 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -26.371 1.855 -4.632 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -28.852 -0.411 -7.258 1.00 0.00 H new ATOM 0 HH TYR A 48 -29.312 -0.113 -5.118 1.00 0.00 H new ATOM 725 N GLY A 49 -22.127 2.312 -9.966 1.00 0.00 N ATOM 726 CA GLY A 49 -21.222 2.801 -10.990 1.00 0.00 C ATOM 727 C GLY A 49 -21.722 4.072 -11.648 1.00 0.00 C ATOM 728 O GLY A 49 -21.604 4.239 -12.861 1.00 0.00 O ATOM 0 H GLY A 49 -22.231 2.925 -9.158 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -20.243 2.986 -10.547 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -21.088 2.031 -11.750 1.00 0.00 H new ATOM 732 N ASN A 50 -22.285 4.970 -10.845 1.00 0.00 N ATOM 733 CA ASN A 50 -22.807 6.231 -11.357 1.00 0.00 C ATOM 734 C ASN A 50 -21.965 7.407 -10.869 1.00 0.00 C ATOM 735 O ASN A 50 -21.447 7.391 -9.752 1.00 0.00 O ATOM 736 CB ASN A 50 -24.263 6.418 -10.923 1.00 0.00 C ATOM 737 CG ASN A 50 -24.520 5.896 -9.523 1.00 0.00 C ATOM 738 OD1 ASN A 50 -24.944 4.755 -9.341 1.00 0.00 O ATOM 739 ND2 ASN A 50 -24.265 6.733 -8.524 1.00 0.00 N ATOM 0 H ASN A 50 -22.391 4.847 -9.838 1.00 0.00 H new ATOM 0 HA ASN A 50 -22.760 6.200 -12.446 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -24.519 7.477 -10.966 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -24.918 5.903 -11.626 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -24.420 6.438 -7.560 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -23.914 7.670 -8.721 1.00 0.00 H new ATOM 746 N TYR A 51 -21.835 8.424 -11.713 1.00 0.00 N ATOM 747 CA TYR A 51 -21.055 9.607 -11.369 1.00 0.00 C ATOM 748 C TYR A 51 -21.867 10.561 -10.499 1.00 0.00 C ATOM 749 O TYR A 51 -23.070 10.728 -10.698 1.00 0.00 O ATOM 750 CB TYR A 51 -20.592 10.325 -12.638 1.00 0.00 C ATOM 751 CG TYR A 51 -19.710 9.477 -13.526 1.00 0.00 C ATOM 752 CD1 TYR A 51 -18.497 8.980 -13.064 1.00 0.00 C ATOM 753 CD2 TYR A 51 -20.089 9.171 -14.827 1.00 0.00 C ATOM 754 CE1 TYR A 51 -17.688 8.206 -13.872 1.00 0.00 C ATOM 755 CE2 TYR A 51 -19.287 8.396 -15.642 1.00 0.00 C ATOM 756 CZ TYR A 51 -18.087 7.916 -15.160 1.00 0.00 C ATOM 757 OH TYR A 51 -17.284 7.144 -15.968 1.00 0.00 O ATOM 0 H TYR A 51 -22.259 8.453 -12.640 1.00 0.00 H new ATOM 0 HA TYR A 51 -20.181 9.283 -10.803 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -21.467 10.642 -13.206 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -20.050 11.228 -12.357 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -18.182 9.203 -12.055 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -21.027 9.546 -15.208 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -16.748 7.830 -13.497 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -19.598 8.167 -16.651 1.00 0.00 H new ATOM 0 HH TYR A 51 -17.711 7.033 -16.843 1.00 0.00 H new ATOM 767 N GLU A 52 -21.199 11.185 -9.533 1.00 0.00 N ATOM 768 CA GLU A 52 -21.858 12.123 -8.632 1.00 0.00 C ATOM 769 C GLU A 52 -20.922 13.268 -8.258 1.00 0.00 C ATOM 770 O GLU A 52 -19.746 13.051 -7.965 1.00 0.00 O ATOM 771 CB GLU A 52 -22.331 11.402 -7.368 1.00 0.00 C ATOM 772 CG GLU A 52 -23.737 10.836 -7.479 1.00 0.00 C ATOM 773 CD GLU A 52 -24.736 11.853 -7.996 1.00 0.00 C ATOM 774 OE1 GLU A 52 -24.659 13.026 -7.575 1.00 0.00 O ATOM 775 OE2 GLU A 52 -25.593 11.476 -8.822 1.00 0.00 O ATOM 0 H GLU A 52 -20.203 11.058 -9.355 1.00 0.00 H new ATOM 0 HA GLU A 52 -22.722 12.539 -9.150 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -21.639 10.591 -7.142 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -22.293 12.096 -6.528 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -23.726 9.973 -8.144 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -24.060 10.480 -6.501 1.00 0.00 H new ATOM 782 N GLU A 53 -21.452 14.487 -8.272 1.00 0.00 N ATOM 783 CA GLU A 53 -20.663 15.666 -7.936 1.00 0.00 C ATOM 784 C GLU A 53 -20.670 15.914 -6.430 1.00 0.00 C ATOM 785 O GLU A 53 -21.637 16.444 -5.881 1.00 0.00 O ATOM 786 CB GLU A 53 -21.205 16.895 -8.669 1.00 0.00 C ATOM 787 CG GLU A 53 -20.352 18.139 -8.484 1.00 0.00 C ATOM 788 CD GLU A 53 -20.906 19.342 -9.224 1.00 0.00 C ATOM 789 OE1 GLU A 53 -22.126 19.367 -9.486 1.00 0.00 O ATOM 790 OE2 GLU A 53 -20.118 20.258 -9.539 1.00 0.00 O ATOM 0 H GLU A 53 -22.424 14.684 -8.512 1.00 0.00 H new ATOM 0 HA GLU A 53 -19.635 15.487 -8.252 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -21.279 16.670 -9.733 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -22.215 17.102 -8.316 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -20.281 18.372 -7.421 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -19.340 17.936 -8.834 1.00 0.00 H new ATOM 797 N VAL A 54 -19.585 15.528 -5.768 1.00 0.00 N ATOM 798 CA VAL A 54 -19.464 15.708 -4.326 1.00 0.00 C ATOM 799 C VAL A 54 -18.292 16.620 -3.982 1.00 0.00 C ATOM 800 O VAL A 54 -17.313 16.698 -4.726 1.00 0.00 O ATOM 801 CB VAL A 54 -19.280 14.359 -3.605 1.00 0.00 C ATOM 802 CG1 VAL A 54 -19.643 14.486 -2.133 1.00 0.00 C ATOM 803 CG2 VAL A 54 -20.114 13.278 -4.276 1.00 0.00 C ATOM 0 H VAL A 54 -18.776 15.088 -6.207 1.00 0.00 H new ATOM 0 HA VAL A 54 -20.391 16.169 -3.986 1.00 0.00 H new ATOM 0 HB VAL A 54 -18.231 14.071 -3.673 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -19.507 13.523 -1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -18.999 15.229 -1.662 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -20.684 14.797 -2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -19.972 12.332 -3.754 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -21.167 13.557 -4.241 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -19.801 13.170 -5.315 1.00 0.00 H new ATOM 813 N LEU A 55 -18.397 17.307 -2.850 1.00 0.00 N ATOM 814 CA LEU A 55 -17.344 18.215 -2.406 1.00 0.00 C ATOM 815 C LEU A 55 -16.140 17.437 -1.884 1.00 0.00 C ATOM 816 O LEU A 55 -16.284 16.347 -1.329 1.00 0.00 O ATOM 817 CB LEU A 55 -17.875 19.148 -1.317 1.00 0.00 C ATOM 818 CG LEU A 55 -18.523 20.445 -1.801 1.00 0.00 C ATOM 819 CD1 LEU A 55 -19.507 20.969 -0.767 1.00 0.00 C ATOM 820 CD2 LEU A 55 -17.460 21.491 -2.107 1.00 0.00 C ATOM 0 H LEU A 55 -19.200 17.253 -2.223 1.00 0.00 H new ATOM 0 HA LEU A 55 -17.025 18.810 -3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -18.606 18.600 -0.722 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -17.050 19.404 -0.652 1.00 0.00 H new ATOM 0 HG LEU A 55 -19.071 20.234 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -19.958 21.893 -1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -20.287 20.226 -0.598 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.982 21.164 0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -17.940 22.408 -2.450 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -16.884 21.699 -1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -16.794 21.117 -2.885 1.00 0.00 H new ATOM 832 N LEU A 56 -14.953 18.006 -2.063 1.00 0.00 N ATOM 833 CA LEU A 56 -13.722 17.368 -1.607 1.00 0.00 C ATOM 834 C LEU A 56 -13.698 17.255 -0.086 1.00 0.00 C ATOM 835 O LEU A 56 -13.130 16.313 0.467 1.00 0.00 O ATOM 836 CB LEU A 56 -12.505 18.159 -2.091 1.00 0.00 C ATOM 837 CG LEU A 56 -12.212 18.089 -3.590 1.00 0.00 C ATOM 838 CD1 LEU A 56 -11.063 19.017 -3.953 1.00 0.00 C ATOM 839 CD2 LEU A 56 -11.898 16.660 -4.006 1.00 0.00 C ATOM 0 H LEU A 56 -14.816 18.907 -2.520 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.685 16.363 -2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -12.644 19.205 -1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -11.627 17.802 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 56 -13.101 18.416 -4.130 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -10.869 18.954 -5.024 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -11.327 20.042 -3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -10.169 18.721 -3.404 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -11.692 16.629 -5.076 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -11.025 16.305 -3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.752 16.020 -3.782 1.00 0.00 H new ATOM 851 N SER A 57 -14.320 18.220 0.584 1.00 0.00 N ATOM 852 CA SER A 57 -14.368 18.230 2.041 1.00 0.00 C ATOM 853 C SER A 57 -15.298 17.138 2.561 1.00 0.00 C ATOM 854 O SER A 57 -15.439 16.951 3.769 1.00 0.00 O ATOM 855 CB SER A 57 -14.834 19.597 2.547 1.00 0.00 C ATOM 856 OG SER A 57 -14.852 19.636 3.964 1.00 0.00 O ATOM 0 H SER A 57 -14.798 19.005 0.141 1.00 0.00 H new ATOM 0 HA SER A 57 -13.363 18.035 2.415 1.00 0.00 H new ATOM 0 HB2 SER A 57 -14.171 20.374 2.167 1.00 0.00 H new ATOM 0 HB3 SER A 57 -15.831 19.811 2.161 1.00 0.00 H new ATOM 0 HG SER A 57 -15.134 18.764 4.312 1.00 0.00 H new ATOM 862 N ASN A 58 -15.932 16.421 1.639 1.00 0.00 N ATOM 863 CA ASN A 58 -16.850 15.347 2.003 1.00 0.00 C ATOM 864 C ASN A 58 -16.310 13.994 1.551 1.00 0.00 C ATOM 865 O ASN A 58 -17.063 13.029 1.415 1.00 0.00 O ATOM 866 CB ASN A 58 -18.227 15.594 1.383 1.00 0.00 C ATOM 867 CG ASN A 58 -18.923 16.800 1.982 1.00 0.00 C ATOM 868 OD1 ASN A 58 -18.442 17.393 2.948 1.00 0.00 O ATOM 869 ND2 ASN A 58 -20.063 17.170 1.410 1.00 0.00 N ATOM 0 H ASN A 58 -15.827 16.564 0.635 1.00 0.00 H new ATOM 0 HA ASN A 58 -16.945 15.335 3.089 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -18.118 15.738 0.308 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -18.850 14.711 1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -20.576 17.975 1.770 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -20.425 16.650 0.611 1.00 0.00 H new ATOM 876 N ILE A 59 -15.003 13.931 1.320 1.00 0.00 N ATOM 877 CA ILE A 59 -14.364 12.696 0.885 1.00 0.00 C ATOM 878 C ILE A 59 -13.250 12.287 1.843 1.00 0.00 C ATOM 879 O ILE A 59 -12.596 13.134 2.451 1.00 0.00 O ATOM 880 CB ILE A 59 -13.781 12.833 -0.534 1.00 0.00 C ATOM 881 CG1 ILE A 59 -14.631 13.794 -1.367 1.00 0.00 C ATOM 882 CG2 ILE A 59 -13.699 11.471 -1.207 1.00 0.00 C ATOM 883 CD1 ILE A 59 -14.350 13.718 -2.852 1.00 0.00 C ATOM 0 H ILE A 59 -14.366 14.721 1.427 1.00 0.00 H new ATOM 0 HA ILE A 59 -15.136 11.926 0.879 1.00 0.00 H new ATOM 0 HB ILE A 59 -12.773 13.241 -0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -15.685 13.577 -1.193 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -14.454 14.813 -1.024 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -13.285 11.585 -2.209 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -13.056 10.814 -0.621 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -14.697 11.037 -1.274 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -14.988 14.426 -3.380 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -13.304 13.964 -3.037 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -14.554 12.709 -3.210 1.00 0.00 H new ATOM 895 N LYS A 60 -13.037 10.981 1.972 1.00 0.00 N ATOM 896 CA LYS A 60 -12.000 10.458 2.853 1.00 0.00 C ATOM 897 C LYS A 60 -11.111 9.462 2.115 1.00 0.00 C ATOM 898 O LYS A 60 -11.574 8.670 1.293 1.00 0.00 O ATOM 899 CB LYS A 60 -12.631 9.786 4.075 1.00 0.00 C ATOM 900 CG LYS A 60 -13.889 10.481 4.568 1.00 0.00 C ATOM 901 CD LYS A 60 -13.570 11.822 5.209 1.00 0.00 C ATOM 902 CE LYS A 60 -14.725 12.800 5.057 1.00 0.00 C ATOM 903 NZ LYS A 60 -14.768 13.784 6.174 1.00 0.00 N ATOM 0 H LYS A 60 -13.569 10.266 1.477 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.383 11.294 3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.870 8.752 3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.900 9.760 4.883 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -14.575 10.629 3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -14.399 9.843 5.290 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.350 11.678 6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -12.674 12.241 4.752 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -14.630 13.330 4.109 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.665 12.249 5.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -15.569 14.433 6.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -14.884 13.280 7.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.881 14.327 6.192 1.00 0.00 H new ATOM 917 N PRO A 61 -9.804 9.499 2.414 1.00 0.00 N ATOM 918 CA PRO A 61 -8.824 8.605 1.791 1.00 0.00 C ATOM 919 C PRO A 61 -8.987 7.159 2.246 1.00 0.00 C ATOM 920 O PRO A 61 -8.880 6.856 3.435 1.00 0.00 O ATOM 921 CB PRO A 61 -7.481 9.166 2.264 1.00 0.00 C ATOM 922 CG PRO A 61 -7.792 9.868 3.541 1.00 0.00 C ATOM 923 CD PRO A 61 -9.183 10.417 3.383 1.00 0.00 C ATOM 0 HA PRO A 61 -8.931 8.575 0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.752 8.371 2.417 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.057 9.850 1.529 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.737 9.183 4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.076 10.668 3.731 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -9.722 10.426 4.331 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.171 11.443 3.014 1.00 0.00 H new ATOM 931 N VAL A 62 -9.246 6.269 1.294 1.00 0.00 N ATOM 932 CA VAL A 62 -9.422 4.853 1.597 1.00 0.00 C ATOM 933 C VAL A 62 -8.091 4.195 1.941 1.00 0.00 C ATOM 934 O VAL A 62 -7.105 4.354 1.222 1.00 0.00 O ATOM 935 CB VAL A 62 -10.064 4.102 0.416 1.00 0.00 C ATOM 936 CG1 VAL A 62 -10.228 2.626 0.747 1.00 0.00 C ATOM 937 CG2 VAL A 62 -11.402 4.727 0.051 1.00 0.00 C ATOM 0 H VAL A 62 -9.339 6.503 0.306 1.00 0.00 H new ATOM 0 HA VAL A 62 -10.086 4.794 2.459 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.403 4.185 -0.447 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -10.683 2.112 -0.099 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -9.251 2.189 0.955 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -10.867 2.518 1.623 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -11.841 4.184 -0.785 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -12.073 4.677 0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -11.252 5.769 -0.232 1.00 0.00 H new