USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 590 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0432) USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -0.0462 (180deg=-0.543) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 23 ASN : amide:sc= -3.98! C(o=-4!,f=-12!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-3!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.158 X(o=-0.16,f=-0.11) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 50 MET CE :methyl -158:sc= -0.6 (180deg=-2.13) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 63 ASN :FLIP amide:sc= -0.54 F(o=-4.8!,f=-0.54) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 172:sc= -6.45! (180deg=-6.98!) USER MOD Single : A 70 MET CE :methyl 166:sc= -0.328 (180deg=-0.374) USER MOD Single : A 71 MET CE :methyl -177:sc=-0.00303 (180deg=-0.0263) USER MOD Single : A 72 MET CE :methyl 144:sc= 0 (180deg=-1.78) USER MOD Single : A 73 THR OG1 : rot 81:sc= 0.683 USER MOD Single : A 81 ASN : amide:sc= -0.051 K(o=-0.051,f=-1.2!) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N GLU A 9 14.033 -1.285 -2.141 1.00 0.00 N ATOM 108 CA GLU A 9 13.933 -0.426 -3.314 1.00 0.00 C ATOM 109 C GLU A 9 12.489 -0.367 -3.806 1.00 0.00 C ATOM 110 O GLU A 9 11.985 0.701 -4.155 1.00 0.00 O ATOM 111 CB GLU A 9 14.833 -0.960 -4.432 1.00 0.00 C ATOM 112 CG GLU A 9 14.941 0.081 -5.546 1.00 0.00 C ATOM 113 CD GLU A 9 15.825 1.238 -5.092 1.00 0.00 C ATOM 114 OE1 GLU A 9 16.395 1.136 -4.018 1.00 0.00 O ATOM 115 OE2 GLU A 9 15.925 2.206 -5.827 1.00 0.00 O ATOM 0 HA GLU A 9 14.256 0.578 -3.038 1.00 0.00 H new ATOM 0 HB2 GLU A 9 15.823 -1.189 -4.037 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.425 -1.890 -4.828 1.00 0.00 H new ATOM 0 HG2 GLU A 9 15.358 -0.376 -6.443 1.00 0.00 H new ATOM 0 HG3 GLU A 9 13.949 0.450 -5.808 1.00 0.00 H new ATOM 122 N GLU A 10 11.827 -1.520 -3.830 1.00 0.00 N ATOM 123 CA GLU A 10 10.443 -1.583 -4.283 1.00 0.00 C ATOM 124 C GLU A 10 9.561 -0.687 -3.423 1.00 0.00 C ATOM 125 O GLU A 10 8.757 0.085 -3.933 1.00 0.00 O ATOM 126 CB GLU A 10 9.933 -3.025 -4.200 1.00 0.00 C ATOM 127 CG GLU A 10 8.528 -3.109 -4.807 1.00 0.00 C ATOM 128 CD GLU A 10 7.993 -4.531 -4.694 1.00 0.00 C ATOM 129 OE1 GLU A 10 7.451 -4.862 -3.647 1.00 0.00 O ATOM 130 OE2 GLU A 10 8.138 -5.273 -5.652 1.00 0.00 O ATOM 0 H GLU A 10 12.223 -2.415 -3.544 1.00 0.00 H new ATOM 0 HA GLU A 10 10.401 -1.238 -5.316 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.611 -3.692 -4.732 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.912 -3.355 -3.161 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.859 -2.419 -4.293 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.557 -2.805 -5.853 1.00 0.00 H new ATOM 137 N LEU A 11 9.725 -0.787 -2.109 1.00 0.00 N ATOM 138 CA LEU A 11 8.926 0.018 -1.194 1.00 0.00 C ATOM 139 C LEU A 11 9.132 1.496 -1.465 1.00 0.00 C ATOM 140 O LEU A 11 8.173 2.264 -1.492 1.00 0.00 O ATOM 141 CB LEU A 11 9.347 -0.281 0.250 1.00 0.00 C ATOM 142 CG LEU A 11 8.890 -1.695 0.639 1.00 0.00 C ATOM 143 CD1 LEU A 11 9.638 -2.149 1.896 1.00 0.00 C ATOM 144 CD2 LEU A 11 7.376 -1.697 0.918 1.00 0.00 C ATOM 0 H LEU A 11 10.395 -1.409 -1.658 1.00 0.00 H new ATOM 0 HA LEU A 11 7.875 -0.231 -1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.429 -0.198 0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.908 0.453 0.926 1.00 0.00 H new ATOM 0 HG LEU A 11 9.107 -2.378 -0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.313 -3.152 2.171 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.710 -2.156 1.699 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.425 -1.462 2.715 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.058 -2.703 1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.156 -1.010 1.735 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.841 -1.380 0.023 1.00 0.00 H new ATOM 156 N LYS A 12 10.379 1.892 -1.671 1.00 0.00 N ATOM 157 CA LYS A 12 10.682 3.292 -1.947 1.00 0.00 C ATOM 158 C LYS A 12 10.158 3.718 -3.314 1.00 0.00 C ATOM 159 O LYS A 12 9.414 4.690 -3.428 1.00 0.00 O ATOM 160 CB LYS A 12 12.195 3.517 -1.897 1.00 0.00 C ATOM 161 CG LYS A 12 12.671 3.449 -0.447 1.00 0.00 C ATOM 162 CD LYS A 12 14.165 3.783 -0.383 1.00 0.00 C ATOM 163 CE LYS A 12 14.615 3.835 1.081 1.00 0.00 C ATOM 164 NZ LYS A 12 14.830 2.450 1.584 1.00 0.00 N ATOM 0 H LYS A 12 11.190 1.274 -1.653 1.00 0.00 H new ATOM 0 HA LYS A 12 10.188 3.895 -1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.706 2.762 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.444 4.487 -2.328 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.104 4.150 0.166 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.492 2.453 -0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.740 3.032 -0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.355 4.741 -0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 12 15.535 4.412 1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.862 4.340 1.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.135 2.485 2.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.942 1.913 1.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.563 1.983 1.013 1.00 0.00 H new ATOM 178 N GLU A 13 10.545 2.982 -4.345 1.00 0.00 N ATOM 179 CA GLU A 13 10.113 3.300 -5.700 1.00 0.00 C ATOM 180 C GLU A 13 8.596 3.200 -5.831 1.00 0.00 C ATOM 181 O GLU A 13 7.943 4.111 -6.364 1.00 0.00 O ATOM 182 CB GLU A 13 10.772 2.340 -6.697 1.00 0.00 C ATOM 183 CG GLU A 13 12.271 2.631 -6.780 1.00 0.00 C ATOM 184 CD GLU A 13 12.928 1.711 -7.804 1.00 0.00 C ATOM 185 OE1 GLU A 13 12.208 0.967 -8.451 1.00 0.00 O ATOM 186 OE2 GLU A 13 14.140 1.766 -7.932 1.00 0.00 O ATOM 0 H GLU A 13 11.153 2.166 -4.272 1.00 0.00 H new ATOM 0 HA GLU A 13 10.415 4.325 -5.918 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.609 1.308 -6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.315 2.452 -7.680 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.432 3.672 -7.059 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.732 2.488 -5.803 1.00 0.00 H new ATOM 193 N ALA A 14 8.042 2.099 -5.339 1.00 0.00 N ATOM 194 CA ALA A 14 6.603 1.887 -5.406 1.00 0.00 C ATOM 195 C ALA A 14 5.851 2.959 -4.614 1.00 0.00 C ATOM 196 O ALA A 14 4.891 3.558 -5.093 1.00 0.00 O ATOM 197 CB ALA A 14 6.248 0.507 -4.850 1.00 0.00 C ATOM 0 H ALA A 14 8.563 1.344 -4.892 1.00 0.00 H new ATOM 0 HA ALA A 14 6.304 1.950 -6.452 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.169 0.359 -4.905 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.750 -0.262 -5.437 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.571 0.439 -3.811 1.00 0.00 H new ATOM 203 N PHE A 15 6.294 3.194 -3.391 1.00 0.00 N ATOM 204 CA PHE A 15 5.647 4.186 -2.540 1.00 0.00 C ATOM 205 C PHE A 15 5.811 5.585 -3.122 1.00 0.00 C ATOM 206 O PHE A 15 5.012 6.481 -2.844 1.00 0.00 O ATOM 207 CB PHE A 15 6.257 4.149 -1.138 1.00 0.00 C ATOM 208 CG PHE A 15 5.544 5.137 -0.248 1.00 0.00 C ATOM 209 CD1 PHE A 15 5.881 6.495 -0.297 1.00 0.00 C ATOM 210 CD2 PHE A 15 4.548 4.695 0.631 1.00 0.00 C ATOM 211 CE1 PHE A 15 5.220 7.410 0.529 1.00 0.00 C ATOM 212 CE2 PHE A 15 3.887 5.610 1.459 1.00 0.00 C ATOM 213 CZ PHE A 15 4.222 6.967 1.408 1.00 0.00 C ATOM 0 H PHE A 15 7.090 2.719 -2.966 1.00 0.00 H new ATOM 0 HA PHE A 15 4.585 3.947 -2.486 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.176 3.145 -0.722 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.319 4.389 -1.186 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.651 6.836 -0.973 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.289 3.647 0.670 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.479 8.458 0.490 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.119 5.268 2.137 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.712 7.674 2.046 1.00 0.00 H new ATOM 223 N LYS A 16 6.872 5.778 -3.897 1.00 0.00 N ATOM 224 CA LYS A 16 7.145 7.079 -4.494 1.00 0.00 C ATOM 225 C LYS A 16 6.180 7.390 -5.631 1.00 0.00 C ATOM 226 O LYS A 16 5.799 8.546 -5.833 1.00 0.00 O ATOM 227 CB LYS A 16 8.579 7.117 -5.024 1.00 0.00 C ATOM 228 CG LYS A 16 8.911 8.528 -5.507 1.00 0.00 C ATOM 229 CD LYS A 16 10.369 8.580 -5.975 1.00 0.00 C ATOM 230 CE LYS A 16 10.706 9.998 -6.444 1.00 0.00 C ATOM 231 NZ LYS A 16 10.905 10.878 -5.258 1.00 0.00 N ATOM 0 H LYS A 16 7.554 5.054 -4.126 1.00 0.00 H new ATOM 0 HA LYS A 16 7.012 7.833 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.275 6.817 -4.240 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.694 6.406 -5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.246 8.810 -6.323 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.751 9.246 -4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.033 8.287 -5.162 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.527 7.870 -6.787 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.607 9.986 -7.057 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.902 10.387 -7.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.281 11.797 -5.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.995 11.021 -4.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.578 10.431 -4.603 1.00 0.00 H new ATOM 245 N VAL A 17 5.794 6.353 -6.367 1.00 0.00 N ATOM 246 CA VAL A 17 4.867 6.528 -7.485 1.00 0.00 C ATOM 247 C VAL A 17 3.422 6.552 -7.000 1.00 0.00 C ATOM 248 O VAL A 17 2.558 7.175 -7.621 1.00 0.00 O ATOM 249 CB VAL A 17 5.060 5.406 -8.501 1.00 0.00 C ATOM 250 CG1 VAL A 17 6.460 5.516 -9.115 1.00 0.00 C ATOM 251 CG2 VAL A 17 4.924 4.063 -7.800 1.00 0.00 C ATOM 0 H VAL A 17 6.103 5.393 -6.214 1.00 0.00 H new ATOM 0 HA VAL A 17 5.081 7.485 -7.960 1.00 0.00 H new ATOM 0 HB VAL A 17 4.307 5.488 -9.285 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.602 4.716 -9.842 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.565 6.481 -9.612 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.210 5.430 -8.329 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.061 3.259 -8.523 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.680 3.982 -7.019 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.933 3.984 -7.354 1.00 0.00 H new ATOM 261 N PHE A 18 3.162 5.866 -5.893 1.00 0.00 N ATOM 262 CA PHE A 18 1.814 5.818 -5.342 1.00 0.00 C ATOM 263 C PHE A 18 1.368 7.207 -4.903 1.00 0.00 C ATOM 264 O PHE A 18 0.232 7.609 -5.150 1.00 0.00 O ATOM 265 CB PHE A 18 1.777 4.844 -4.140 1.00 0.00 C ATOM 266 CG PHE A 18 1.049 3.577 -4.522 1.00 0.00 C ATOM 267 CD1 PHE A 18 -0.350 3.545 -4.474 1.00 0.00 C ATOM 268 CD2 PHE A 18 1.765 2.454 -4.932 1.00 0.00 C ATOM 269 CE1 PHE A 18 -1.031 2.379 -4.836 1.00 0.00 C ATOM 270 CE2 PHE A 18 1.086 1.288 -5.292 1.00 0.00 C ATOM 271 CZ PHE A 18 -0.312 1.249 -5.244 1.00 0.00 C ATOM 0 H PHE A 18 3.859 5.341 -5.365 1.00 0.00 H new ATOM 0 HA PHE A 18 1.130 5.464 -6.114 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.792 4.608 -3.822 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.280 5.317 -3.293 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.901 4.418 -4.158 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.844 2.485 -4.971 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.110 2.350 -4.801 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.640 0.416 -5.608 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.837 0.347 -5.522 1.00 0.00 H new ATOM 281 N ASP A 19 2.267 7.927 -4.241 1.00 0.00 N ATOM 282 CA ASP A 19 1.948 9.264 -3.762 1.00 0.00 C ATOM 283 C ASP A 19 2.104 10.282 -4.886 1.00 0.00 C ATOM 284 O ASP A 19 3.157 10.903 -5.033 1.00 0.00 O ATOM 285 CB ASP A 19 2.875 9.640 -2.601 1.00 0.00 C ATOM 286 CG ASP A 19 2.313 10.844 -1.853 1.00 0.00 C ATOM 287 OD1 ASP A 19 1.413 11.479 -2.380 1.00 0.00 O ATOM 288 OD2 ASP A 19 2.790 11.110 -0.763 1.00 0.00 O ATOM 0 H ASP A 19 3.213 7.610 -4.026 1.00 0.00 H new ATOM 0 HA ASP A 19 0.914 9.270 -3.417 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.980 8.795 -1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.871 9.869 -2.980 1.00 0.00 H new ATOM 293 N LYS A 20 1.050 10.444 -5.679 1.00 0.00 N ATOM 294 CA LYS A 20 1.085 11.385 -6.792 1.00 0.00 C ATOM 295 C LYS A 20 1.348 12.797 -6.288 1.00 0.00 C ATOM 296 O LYS A 20 2.165 13.525 -6.850 1.00 0.00 O ATOM 297 CB LYS A 20 -0.251 11.353 -7.541 1.00 0.00 C ATOM 298 CG LYS A 20 -0.394 10.020 -8.278 1.00 0.00 C ATOM 299 CD LYS A 20 -1.749 9.972 -8.988 1.00 0.00 C ATOM 300 CE LYS A 20 -1.901 8.631 -9.709 1.00 0.00 C ATOM 301 NZ LYS A 20 -0.851 8.512 -10.759 1.00 0.00 N ATOM 0 H LYS A 20 0.169 9.941 -5.573 1.00 0.00 H new ATOM 0 HA LYS A 20 1.890 11.094 -7.466 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.076 11.483 -6.840 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.302 12.179 -8.250 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.412 9.904 -9.002 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.311 9.192 -7.574 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.555 10.102 -8.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.826 10.792 -9.702 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.813 7.811 -8.997 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.891 8.558 -10.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.130 7.785 -11.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.740 9.425 -11.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.052 8.242 -10.318 1.00 0.00 H new ATOM 315 N ASP A 21 0.660 13.179 -5.221 1.00 0.00 N ATOM 316 CA ASP A 21 0.825 14.512 -4.654 1.00 0.00 C ATOM 317 C ASP A 21 2.254 14.694 -4.147 1.00 0.00 C ATOM 318 O ASP A 21 2.704 15.818 -3.917 1.00 0.00 O ATOM 319 CB ASP A 21 -0.151 14.708 -3.489 1.00 0.00 C ATOM 320 CG ASP A 21 -1.522 14.153 -3.854 1.00 0.00 C ATOM 321 OD1 ASP A 21 -1.947 14.369 -4.979 1.00 0.00 O ATOM 322 OD2 ASP A 21 -2.116 13.502 -3.005 1.00 0.00 O ATOM 0 H ASP A 21 -0.014 12.590 -4.732 1.00 0.00 H new ATOM 0 HA ASP A 21 0.620 15.249 -5.431 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.228 14.206 -2.599 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.232 15.768 -3.247 1.00 0.00 H new ATOM 327 N GLN A 22 2.961 13.580 -3.968 1.00 0.00 N ATOM 328 CA GLN A 22 4.335 13.631 -3.483 1.00 0.00 C ATOM 329 C GLN A 22 4.410 14.418 -2.180 1.00 0.00 C ATOM 330 O GLN A 22 5.395 15.107 -1.911 1.00 0.00 O ATOM 331 CB GLN A 22 5.238 14.293 -4.527 1.00 0.00 C ATOM 332 CG GLN A 22 5.382 13.368 -5.737 1.00 0.00 C ATOM 333 CD GLN A 22 6.216 14.047 -6.816 1.00 0.00 C ATOM 334 OE1 GLN A 22 6.739 15.142 -6.602 1.00 0.00 O ATOM 335 NE2 GLN A 22 6.370 13.463 -7.973 1.00 0.00 N ATOM 0 H GLN A 22 2.608 12.641 -4.150 1.00 0.00 H new ATOM 0 HA GLN A 22 4.674 12.610 -3.305 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.815 15.249 -4.835 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.217 14.501 -4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.854 12.433 -5.436 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.398 13.116 -6.132 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.936 12.557 -8.148 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.924 13.913 -8.702 1.00 0.00 H new ATOM 344 N ASN A 23 3.363 14.307 -1.369 1.00 0.00 N ATOM 345 CA ASN A 23 3.315 15.016 -0.090 1.00 0.00 C ATOM 346 C ASN A 23 3.975 14.188 1.005 1.00 0.00 C ATOM 347 O ASN A 23 4.026 14.603 2.162 1.00 0.00 O ATOM 348 CB ASN A 23 1.864 15.310 0.292 1.00 0.00 C ATOM 349 CG ASN A 23 1.091 14.006 0.437 1.00 0.00 C ATOM 350 OD1 ASN A 23 1.518 12.974 -0.073 1.00 0.00 O ATOM 351 ND2 ASN A 23 -0.030 13.992 1.105 1.00 0.00 N ATOM 0 H ASN A 23 2.541 13.738 -1.570 1.00 0.00 H new ATOM 0 HA ASN A 23 3.858 15.955 -0.196 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.831 15.868 1.228 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.398 15.936 -0.469 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.554 13.122 1.204 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.383 14.851 1.528 1.00 0.00 H new ATOM 358 N GLY A 24 4.489 13.020 0.632 1.00 0.00 N ATOM 359 CA GLY A 24 5.154 12.143 1.591 1.00 0.00 C ATOM 360 C GLY A 24 4.178 11.125 2.163 1.00 0.00 C ATOM 361 O GLY A 24 4.590 10.115 2.728 1.00 0.00 O ATOM 0 H GLY A 24 4.459 12.660 -0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.981 11.626 1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.581 12.738 2.399 1.00 0.00 H new ATOM 365 N TYR A 25 2.885 11.400 2.014 1.00 0.00 N ATOM 366 CA TYR A 25 1.848 10.502 2.530 1.00 0.00 C ATOM 367 C TYR A 25 0.892 10.104 1.416 1.00 0.00 C ATOM 368 O TYR A 25 0.739 10.817 0.421 1.00 0.00 O ATOM 369 CB TYR A 25 1.072 11.190 3.647 1.00 0.00 C ATOM 370 CG TYR A 25 2.032 11.905 4.568 1.00 0.00 C ATOM 371 CD1 TYR A 25 2.524 13.165 4.219 1.00 0.00 C ATOM 372 CD2 TYR A 25 2.431 11.305 5.767 1.00 0.00 C ATOM 373 CE1 TYR A 25 3.416 13.829 5.071 1.00 0.00 C ATOM 374 CE2 TYR A 25 3.323 11.966 6.618 1.00 0.00 C ATOM 375 CZ TYR A 25 3.816 13.229 6.271 1.00 0.00 C ATOM 376 OH TYR A 25 4.695 13.882 7.110 1.00 0.00 O ATOM 0 H TYR A 25 2.529 12.232 1.543 1.00 0.00 H new ATOM 0 HA TYR A 25 2.328 9.606 2.923 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.361 11.900 3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.494 10.455 4.208 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.217 13.627 3.292 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.050 10.331 6.036 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.795 14.804 4.802 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.631 11.502 7.543 1.00 0.00 H new ATOM 0 HH TYR A 25 4.867 13.327 7.899 1.00 0.00 H new ATOM 386 N ILE A 26 0.248 8.952 1.581 1.00 0.00 N ATOM 387 CA ILE A 26 -0.697 8.457 0.579 1.00 0.00 C ATOM 388 C ILE A 26 -2.125 8.644 1.067 1.00 0.00 C ATOM 389 O ILE A 26 -2.450 8.306 2.207 1.00 0.00 O ATOM 390 CB ILE A 26 -0.443 6.979 0.300 1.00 0.00 C ATOM 391 CG1 ILE A 26 0.977 6.801 -0.240 1.00 0.00 C ATOM 392 CG2 ILE A 26 -1.451 6.475 -0.737 1.00 0.00 C ATOM 393 CD1 ILE A 26 1.330 5.314 -0.266 1.00 0.00 C ATOM 0 H ILE A 26 0.361 8.345 2.393 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.555 9.025 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.556 6.409 1.222 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.051 7.221 -1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.686 7.343 0.386 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.270 5.419 -0.937 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.463 6.603 -0.353 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.338 7.043 -1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.342 5.187 -0.651 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.272 4.909 0.744 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.628 4.785 -0.910 1.00 0.00 H new ATOM 405 N SER A 27 -2.973 9.199 0.200 1.00 0.00 N ATOM 406 CA SER A 27 -4.376 9.441 0.552 1.00 0.00 C ATOM 407 C SER A 27 -5.291 8.533 -0.257 1.00 0.00 C ATOM 408 O SER A 27 -4.975 8.161 -1.387 1.00 0.00 O ATOM 409 CB SER A 27 -4.734 10.901 0.284 1.00 0.00 C ATOM 410 OG SER A 27 -3.922 11.742 1.093 1.00 0.00 O ATOM 0 H SER A 27 -2.717 9.488 -0.744 1.00 0.00 H new ATOM 0 HA SER A 27 -4.511 9.223 1.611 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.584 11.136 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.788 11.075 0.502 1.00 0.00 H new ATOM 0 HG SER A 27 -4.149 12.680 0.921 1.00 0.00 H new ATOM 416 N ALA A 28 -6.430 8.179 0.328 1.00 0.00 N ATOM 417 CA ALA A 28 -7.392 7.313 -0.348 1.00 0.00 C ATOM 418 C ALA A 28 -7.539 7.717 -1.811 1.00 0.00 C ATOM 419 O ALA A 28 -7.686 6.865 -2.684 1.00 0.00 O ATOM 420 CB ALA A 28 -8.754 7.408 0.347 1.00 0.00 C ATOM 0 H ALA A 28 -6.710 8.476 1.263 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.028 6.287 -0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.468 6.760 -0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.655 7.094 1.386 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.110 8.438 0.311 1.00 0.00 H new ATOM 426 N SER A 29 -7.498 9.021 -2.069 1.00 0.00 N ATOM 427 CA SER A 29 -7.636 9.518 -3.433 1.00 0.00 C ATOM 428 C SER A 29 -6.554 8.931 -4.334 1.00 0.00 C ATOM 429 O SER A 29 -6.841 8.436 -5.425 1.00 0.00 O ATOM 430 CB SER A 29 -7.523 11.044 -3.438 1.00 0.00 C ATOM 431 OG SER A 29 -8.568 11.595 -2.648 1.00 0.00 O ATOM 0 H SER A 29 -7.372 9.744 -1.361 1.00 0.00 H new ATOM 0 HA SER A 29 -8.612 9.216 -3.813 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.554 11.350 -3.044 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.585 11.421 -4.459 1.00 0.00 H new ATOM 0 HG SER A 29 -8.497 12.572 -2.648 1.00 0.00 H new ATOM 437 N GLU A 30 -5.312 8.966 -3.862 1.00 0.00 N ATOM 438 CA GLU A 30 -4.200 8.420 -4.628 1.00 0.00 C ATOM 439 C GLU A 30 -4.320 6.904 -4.741 1.00 0.00 C ATOM 440 O GLU A 30 -4.069 6.325 -5.799 1.00 0.00 O ATOM 441 CB GLU A 30 -2.875 8.783 -3.960 1.00 0.00 C ATOM 442 CG GLU A 30 -2.621 10.282 -4.112 1.00 0.00 C ATOM 443 CD GLU A 30 -1.369 10.673 -3.340 1.00 0.00 C ATOM 444 OE1 GLU A 30 -1.054 10.000 -2.381 1.00 0.00 O ATOM 445 OE2 GLU A 30 -0.764 11.666 -3.688 1.00 0.00 O ATOM 0 H GLU A 30 -5.052 9.364 -2.959 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.228 8.850 -5.629 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.902 8.513 -2.904 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.060 8.218 -4.413 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.504 10.535 -5.166 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.478 10.845 -3.742 1.00 0.00 H new ATOM 452 N LEU A 31 -4.700 6.264 -3.639 1.00 0.00 N ATOM 453 CA LEU A 31 -4.841 4.817 -3.625 1.00 0.00 C ATOM 454 C LEU A 31 -5.950 4.376 -4.572 1.00 0.00 C ATOM 455 O LEU A 31 -5.769 3.462 -5.376 1.00 0.00 O ATOM 456 CB LEU A 31 -5.172 4.345 -2.210 1.00 0.00 C ATOM 457 CG LEU A 31 -5.011 2.809 -2.127 1.00 0.00 C ATOM 458 CD1 LEU A 31 -3.565 2.465 -1.745 1.00 0.00 C ATOM 459 CD2 LEU A 31 -5.960 2.249 -1.069 1.00 0.00 C ATOM 0 H LEU A 31 -4.913 6.722 -2.753 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.899 4.376 -3.953 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.513 4.830 -1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.192 4.629 -1.950 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.248 2.370 -3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.452 1.382 -1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.885 2.861 -2.500 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.329 2.907 -0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.844 1.167 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.726 2.690 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.988 2.490 -1.338 1.00 0.00 H new ATOM 471 N ARG A 32 -7.094 5.042 -4.490 1.00 0.00 N ATOM 472 CA ARG A 32 -8.214 4.713 -5.355 1.00 0.00 C ATOM 473 C ARG A 32 -7.836 4.885 -6.820 1.00 0.00 C ATOM 474 O ARG A 32 -8.110 4.018 -7.642 1.00 0.00 O ATOM 475 CB ARG A 32 -9.407 5.628 -5.030 1.00 0.00 C ATOM 476 CG ARG A 32 -10.493 5.472 -6.101 1.00 0.00 C ATOM 477 CD ARG A 32 -11.729 6.263 -5.702 1.00 0.00 C ATOM 478 NE ARG A 32 -11.404 7.677 -5.552 1.00 0.00 N ATOM 479 CZ ARG A 32 -12.281 8.535 -5.039 1.00 0.00 C ATOM 480 NH1 ARG A 32 -13.458 8.117 -4.659 1.00 0.00 N ATOM 481 NH2 ARG A 32 -11.965 9.795 -4.912 1.00 0.00 N ATOM 0 H ARG A 32 -7.268 5.807 -3.838 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.485 3.672 -5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.812 5.377 -4.050 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.078 6.666 -4.982 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.120 5.823 -7.063 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.748 4.419 -6.223 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.506 6.140 -6.457 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.130 5.875 -4.766 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.487 8.014 -5.846 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.705 7.132 -4.756 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.130 8.775 -4.266 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.045 10.122 -5.206 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.638 10.452 -4.518 1.00 0.00 H new ATOM 495 N HIS A 33 -7.226 6.016 -7.141 1.00 0.00 N ATOM 496 CA HIS A 33 -6.846 6.293 -8.520 1.00 0.00 C ATOM 497 C HIS A 33 -5.903 5.219 -9.049 1.00 0.00 C ATOM 498 O HIS A 33 -6.059 4.733 -10.170 1.00 0.00 O ATOM 499 CB HIS A 33 -6.163 7.663 -8.602 1.00 0.00 C ATOM 500 CG HIS A 33 -7.192 8.750 -8.454 1.00 0.00 C ATOM 501 ND1 HIS A 33 -8.320 8.596 -7.665 1.00 0.00 N ATOM 502 CD2 HIS A 33 -7.277 10.011 -8.987 1.00 0.00 C ATOM 503 CE1 HIS A 33 -9.030 9.735 -7.744 1.00 0.00 C ATOM 504 NE2 HIS A 33 -8.440 10.631 -8.539 1.00 0.00 N ATOM 0 H HIS A 33 -6.985 6.750 -6.475 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.748 6.294 -9.133 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.410 7.752 -7.819 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.645 7.766 -9.556 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -6.552 10.455 -9.653 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.963 9.904 -7.228 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -8.770 11.568 -8.769 1.00 0.00 H new ATOM 512 N VAL A 34 -4.927 4.855 -8.236 1.00 0.00 N ATOM 513 CA VAL A 34 -3.961 3.834 -8.623 1.00 0.00 C ATOM 514 C VAL A 34 -4.646 2.479 -8.772 1.00 0.00 C ATOM 515 O VAL A 34 -4.323 1.699 -9.677 1.00 0.00 O ATOM 516 CB VAL A 34 -2.838 3.742 -7.581 1.00 0.00 C ATOM 517 CG1 VAL A 34 -1.925 2.551 -7.908 1.00 0.00 C ATOM 518 CG2 VAL A 34 -2.017 5.033 -7.601 1.00 0.00 C ATOM 0 H VAL A 34 -4.780 5.248 -7.306 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.530 4.115 -9.584 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.274 3.602 -6.592 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.129 2.489 -7.166 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.508 1.630 -7.893 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.489 2.688 -8.898 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.219 4.968 -6.861 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.583 5.173 -8.591 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.663 5.879 -7.365 1.00 0.00 H new ATOM 528 N MET A 35 -5.574 2.189 -7.867 1.00 0.00 N ATOM 529 CA MET A 35 -6.283 0.917 -7.900 1.00 0.00 C ATOM 530 C MET A 35 -7.108 0.793 -9.176 1.00 0.00 C ATOM 531 O MET A 35 -7.121 -0.256 -9.817 1.00 0.00 O ATOM 532 CB MET A 35 -7.202 0.808 -6.676 1.00 0.00 C ATOM 533 CG MET A 35 -6.367 0.489 -5.433 1.00 0.00 C ATOM 534 SD MET A 35 -5.833 -1.239 -5.494 1.00 0.00 S ATOM 535 CE MET A 35 -5.299 -1.372 -3.770 1.00 0.00 C ATOM 0 H MET A 35 -5.851 2.812 -7.108 1.00 0.00 H new ATOM 0 HA MET A 35 -5.551 0.109 -7.881 1.00 0.00 H new ATOM 0 HB2 MET A 35 -7.745 1.742 -6.532 1.00 0.00 H new ATOM 0 HB3 MET A 35 -7.947 0.028 -6.836 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.500 1.148 -5.385 1.00 0.00 H new ATOM 0 HG3 MET A 35 -6.953 0.668 -4.532 1.00 0.00 H new ATOM 0 HE1 MET A 35 -4.924 -2.378 -3.582 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.507 -0.648 -3.577 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.143 -1.170 -3.111 1.00 0.00 H new ATOM 545 N ILE A 36 -7.788 1.870 -9.542 1.00 0.00 N ATOM 546 CA ILE A 36 -8.604 1.866 -10.749 1.00 0.00 C ATOM 547 C ILE A 36 -7.733 1.703 -11.982 1.00 0.00 C ATOM 548 O ILE A 36 -8.069 0.944 -12.894 1.00 0.00 O ATOM 549 CB ILE A 36 -9.408 3.171 -10.840 1.00 0.00 C ATOM 550 CG1 ILE A 36 -10.438 3.221 -9.701 1.00 0.00 C ATOM 551 CG2 ILE A 36 -10.141 3.235 -12.181 1.00 0.00 C ATOM 552 CD1 ILE A 36 -11.422 2.042 -9.807 1.00 0.00 C ATOM 0 H ILE A 36 -7.792 2.750 -9.027 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.294 1.023 -10.701 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.725 4.017 -10.757 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.926 3.189 -8.739 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.985 4.163 -9.740 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.710 4.163 -12.241 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.416 3.201 -12.994 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.820 2.387 -12.265 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.143 2.096 -8.991 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -11.948 2.092 -10.760 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.873 1.103 -9.744 1.00 0.00 H new ATOM 564 N ASN A 37 -6.623 2.422 -12.006 1.00 0.00 N ATOM 565 CA ASN A 37 -5.704 2.352 -13.139 1.00 0.00 C ATOM 566 C ASN A 37 -5.127 0.946 -13.260 1.00 0.00 C ATOM 567 O ASN A 37 -4.769 0.503 -14.352 1.00 0.00 O ATOM 568 CB ASN A 37 -4.569 3.366 -12.956 1.00 0.00 C ATOM 569 CG ASN A 37 -5.048 4.763 -13.337 1.00 0.00 C ATOM 570 OD1 ASN A 37 -5.023 5.674 -12.512 1.00 0.00 O ATOM 571 ND2 ASN A 37 -5.488 4.982 -14.546 1.00 0.00 N ATOM 0 H ASN A 37 -6.334 3.057 -11.262 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.251 2.590 -14.051 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.229 3.360 -11.921 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.716 3.084 -13.574 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.813 5.912 -14.810 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.507 4.223 -15.227 1.00 0.00 H new ATOM 578 N LEU A 38 -5.042 0.248 -12.133 1.00 0.00 N ATOM 579 CA LEU A 38 -4.509 -1.109 -12.127 1.00 0.00 C ATOM 580 C LEU A 38 -5.561 -2.102 -12.595 1.00 0.00 C ATOM 581 O LEU A 38 -5.316 -3.310 -12.628 1.00 0.00 O ATOM 582 CB LEU A 38 -4.047 -1.478 -10.712 1.00 0.00 C ATOM 583 CG LEU A 38 -2.729 -0.756 -10.397 1.00 0.00 C ATOM 584 CD1 LEU A 38 -2.495 -0.758 -8.886 1.00 0.00 C ATOM 585 CD2 LEU A 38 -1.557 -1.471 -11.094 1.00 0.00 C ATOM 0 H LEU A 38 -5.333 0.596 -11.219 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.662 -1.151 -12.811 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.809 -1.199 -9.985 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.911 -2.557 -10.632 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.790 0.270 -10.759 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.559 -0.246 -8.662 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.318 -0.244 -8.390 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.440 -1.786 -8.528 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.626 -0.952 -10.865 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.496 -2.500 -10.739 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.718 -1.468 -12.172 1.00 0.00 H new ATOM 597 N GLY A 39 -6.729 -1.590 -12.960 1.00 0.00 N ATOM 598 CA GLY A 39 -7.813 -2.442 -13.431 1.00 0.00 C ATOM 599 C GLY A 39 -8.568 -3.056 -12.263 1.00 0.00 C ATOM 600 O GLY A 39 -9.326 -4.011 -12.435 1.00 0.00 O ATOM 0 H GLY A 39 -6.950 -0.594 -12.939 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.498 -1.859 -14.046 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.411 -3.232 -14.065 1.00 0.00 H new ATOM 604 N GLU A 40 -8.360 -2.504 -11.070 1.00 0.00 N ATOM 605 CA GLU A 40 -9.031 -3.007 -9.870 1.00 0.00 C ATOM 606 C GLU A 40 -10.150 -2.065 -9.456 1.00 0.00 C ATOM 607 O GLU A 40 -9.922 -0.882 -9.204 1.00 0.00 O ATOM 608 CB GLU A 40 -8.022 -3.141 -8.729 1.00 0.00 C ATOM 609 CG GLU A 40 -6.998 -4.225 -9.073 1.00 0.00 C ATOM 610 CD GLU A 40 -7.679 -5.588 -9.125 1.00 0.00 C ATOM 611 OE1 GLU A 40 -8.741 -5.720 -8.536 1.00 0.00 O ATOM 612 OE2 GLU A 40 -7.134 -6.479 -9.756 1.00 0.00 O ATOM 0 H GLU A 40 -7.737 -1.713 -10.907 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.458 -3.985 -10.092 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.517 -2.189 -8.563 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.537 -3.394 -7.802 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.532 -4.005 -10.034 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.202 -4.235 -8.328 1.00 0.00 H new ATOM 619 N LYS A 41 -11.368 -2.597 -9.384 1.00 0.00 N ATOM 620 CA LYS A 41 -12.525 -1.792 -8.995 1.00 0.00 C ATOM 621 C LYS A 41 -12.837 -1.986 -7.520 1.00 0.00 C ATOM 622 O LYS A 41 -13.598 -2.880 -7.148 1.00 0.00 O ATOM 623 CB LYS A 41 -13.741 -2.192 -9.826 1.00 0.00 C ATOM 624 CG LYS A 41 -13.535 -1.749 -11.277 1.00 0.00 C ATOM 625 CD LYS A 41 -14.826 -1.971 -12.070 1.00 0.00 C ATOM 626 CE LYS A 41 -15.079 -3.472 -12.246 1.00 0.00 C ATOM 627 NZ LYS A 41 -16.072 -3.683 -13.332 1.00 0.00 N ATOM 0 H LYS A 41 -11.579 -3.574 -9.588 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.290 -0.743 -9.173 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -13.887 -3.271 -9.781 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -14.641 -1.732 -9.418 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -13.252 -0.697 -11.310 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -12.718 -2.313 -11.727 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -15.666 -1.510 -11.550 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -14.752 -1.489 -13.045 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -14.147 -3.983 -12.487 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -15.447 -3.901 -11.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -16.244 -4.702 -13.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -16.963 -3.208 -13.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -15.704 -3.287 -14.221 1.00 0.00 H new ATOM 641 N LEU A 42 -12.242 -1.143 -6.677 1.00 0.00 N ATOM 642 CA LEU A 42 -12.462 -1.230 -5.231 1.00 0.00 C ATOM 643 C LEU A 42 -13.341 -0.080 -4.762 1.00 0.00 C ATOM 644 O LEU A 42 -13.197 1.053 -5.220 1.00 0.00 O ATOM 645 CB LEU A 42 -11.120 -1.179 -4.501 1.00 0.00 C ATOM 646 CG LEU A 42 -10.165 -2.208 -5.113 1.00 0.00 C ATOM 647 CD1 LEU A 42 -8.813 -2.139 -4.399 1.00 0.00 C ATOM 648 CD2 LEU A 42 -10.752 -3.617 -4.963 1.00 0.00 C ATOM 0 H LEU A 42 -11.609 -0.397 -6.965 1.00 0.00 H new ATOM 0 HA LEU A 42 -12.962 -2.172 -5.008 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -10.691 -0.180 -4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.263 -1.386 -3.440 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.030 -1.986 -6.172 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.134 -2.872 -4.835 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.392 -1.140 -4.513 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.950 -2.356 -3.340 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -10.068 -4.345 -5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -10.893 -3.842 -3.906 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -11.712 -3.668 -5.476 1.00 0.00 H new ATOM 660 N THR A 43 -14.256 -0.380 -3.847 1.00 0.00 N ATOM 661 CA THR A 43 -15.154 0.641 -3.320 1.00 0.00 C ATOM 662 C THR A 43 -14.454 1.477 -2.250 1.00 0.00 C ATOM 663 O THR A 43 -13.443 1.065 -1.688 1.00 0.00 O ATOM 664 CB THR A 43 -16.399 -0.026 -2.724 1.00 0.00 C ATOM 665 OG1 THR A 43 -16.012 -1.176 -1.987 1.00 0.00 O ATOM 666 CG2 THR A 43 -17.354 -0.430 -3.837 1.00 0.00 C ATOM 0 H THR A 43 -14.395 -1.312 -3.458 1.00 0.00 H new ATOM 0 HA THR A 43 -15.448 1.301 -4.136 1.00 0.00 H new ATOM 0 HB THR A 43 -16.902 0.679 -2.062 1.00 0.00 H new ATOM 0 HG1 THR A 43 -16.807 -1.602 -1.604 1.00 0.00 H new ATOM 0 HG21 THR A 43 -18.236 -0.903 -3.406 1.00 0.00 H new ATOM 0 HG22 THR A 43 -17.655 0.455 -4.398 1.00 0.00 H new ATOM 0 HG23 THR A 43 -16.857 -1.132 -4.506 1.00 0.00 H new ATOM 674 N ASP A 44 -15.000 2.656 -1.980 1.00 0.00 N ATOM 675 CA ASP A 44 -14.417 3.544 -0.985 1.00 0.00 C ATOM 676 C ASP A 44 -14.228 2.812 0.338 1.00 0.00 C ATOM 677 O ASP A 44 -13.206 2.979 1.010 1.00 0.00 O ATOM 678 CB ASP A 44 -15.330 4.754 -0.767 1.00 0.00 C ATOM 679 CG ASP A 44 -14.655 5.758 0.162 1.00 0.00 C ATOM 680 OD1 ASP A 44 -13.612 5.427 0.703 1.00 0.00 O ATOM 681 OD2 ASP A 44 -15.188 6.844 0.318 1.00 0.00 O ATOM 0 H ASP A 44 -15.840 3.017 -2.433 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.446 3.878 -1.349 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -15.556 5.226 -1.723 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -16.279 4.431 -0.339 1.00 0.00 H new ATOM 686 N GLU A 45 -15.218 2.006 0.710 1.00 0.00 N ATOM 687 CA GLU A 45 -15.142 1.263 1.966 1.00 0.00 C ATOM 688 C GLU A 45 -13.886 0.396 2.005 1.00 0.00 C ATOM 689 O GLU A 45 -13.215 0.312 3.030 1.00 0.00 O ATOM 690 CB GLU A 45 -16.388 0.378 2.123 1.00 0.00 C ATOM 691 CG GLU A 45 -16.796 -0.167 0.757 1.00 0.00 C ATOM 692 CD GLU A 45 -17.777 -1.318 0.923 1.00 0.00 C ATOM 693 OE1 GLU A 45 -17.641 -2.049 1.889 1.00 0.00 O ATOM 694 OE2 GLU A 45 -18.653 -1.454 0.083 1.00 0.00 O ATOM 0 H GLU A 45 -16.070 1.851 0.171 1.00 0.00 H new ATOM 0 HA GLU A 45 -15.097 1.977 2.788 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -16.180 -0.444 2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -17.205 0.955 2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -17.251 0.625 0.162 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -15.914 -0.507 0.214 1.00 0.00 H new ATOM 701 N GLU A 46 -13.580 -0.243 0.885 1.00 0.00 N ATOM 702 CA GLU A 46 -12.405 -1.103 0.807 1.00 0.00 C ATOM 703 C GLU A 46 -11.141 -0.296 1.088 1.00 0.00 C ATOM 704 O GLU A 46 -10.213 -0.774 1.754 1.00 0.00 O ATOM 705 CB GLU A 46 -12.318 -1.738 -0.583 1.00 0.00 C ATOM 706 CG GLU A 46 -13.508 -2.678 -0.792 1.00 0.00 C ATOM 707 CD GLU A 46 -13.373 -3.898 0.112 1.00 0.00 C ATOM 708 OE1 GLU A 46 -12.320 -4.061 0.705 1.00 0.00 O ATOM 709 OE2 GLU A 46 -14.324 -4.657 0.192 1.00 0.00 O ATOM 0 H GLU A 46 -14.123 -0.184 0.024 1.00 0.00 H new ATOM 0 HA GLU A 46 -12.494 -1.890 1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -12.315 -0.962 -1.349 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -11.383 -2.290 -0.684 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -14.439 -2.154 -0.573 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -13.556 -2.991 -1.835 1.00 0.00 H new ATOM 716 N VAL A 47 -11.108 0.932 0.581 1.00 0.00 N ATOM 717 CA VAL A 47 -9.956 1.797 0.791 1.00 0.00 C ATOM 718 C VAL A 47 -9.812 2.145 2.271 1.00 0.00 C ATOM 719 O VAL A 47 -8.707 2.125 2.814 1.00 0.00 O ATOM 720 CB VAL A 47 -10.103 3.079 -0.036 1.00 0.00 C ATOM 721 CG1 VAL A 47 -8.979 4.060 0.322 1.00 0.00 C ATOM 722 CG2 VAL A 47 -10.028 2.739 -1.528 1.00 0.00 C ATOM 0 H VAL A 47 -11.858 1.346 0.028 1.00 0.00 H new ATOM 0 HA VAL A 47 -9.060 1.266 0.469 1.00 0.00 H new ATOM 0 HB VAL A 47 -11.066 3.539 0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.088 4.970 -0.269 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.035 4.307 1.382 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.014 3.601 0.107 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.133 3.652 -2.115 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.067 2.275 -1.747 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -10.831 2.048 -1.785 1.00 0.00 H new ATOM 732 N GLU A 48 -10.930 2.483 2.913 1.00 0.00 N ATOM 733 CA GLU A 48 -10.909 2.843 4.321 1.00 0.00 C ATOM 734 C GLU A 48 -10.458 1.656 5.160 1.00 0.00 C ATOM 735 O GLU A 48 -9.591 1.788 6.020 1.00 0.00 O ATOM 736 CB GLU A 48 -12.305 3.285 4.758 1.00 0.00 C ATOM 737 CG GLU A 48 -12.242 3.815 6.187 1.00 0.00 C ATOM 738 CD GLU A 48 -13.605 4.357 6.607 1.00 0.00 C ATOM 739 OE1 GLU A 48 -14.436 4.548 5.735 1.00 0.00 O ATOM 740 OE2 GLU A 48 -13.796 4.578 7.792 1.00 0.00 O ATOM 0 H GLU A 48 -11.853 2.514 2.480 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.207 3.664 4.467 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.681 4.058 4.088 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.999 2.447 4.699 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.934 3.019 6.865 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -11.491 4.602 6.258 1.00 0.00 H new ATOM 747 N GLN A 49 -11.049 0.494 4.904 1.00 0.00 N ATOM 748 CA GLN A 49 -10.695 -0.711 5.646 1.00 0.00 C ATOM 749 C GLN A 49 -9.201 -0.995 5.517 1.00 0.00 C ATOM 750 O GLN A 49 -8.560 -1.469 6.461 1.00 0.00 O ATOM 751 CB GLN A 49 -11.495 -1.906 5.119 1.00 0.00 C ATOM 752 CG GLN A 49 -12.969 -1.743 5.492 1.00 0.00 C ATOM 753 CD GLN A 49 -13.781 -2.906 4.931 1.00 0.00 C ATOM 754 OE1 GLN A 49 -13.876 -3.067 3.714 1.00 0.00 O ATOM 755 NE2 GLN A 49 -14.373 -3.729 5.751 1.00 0.00 N ATOM 0 H GLN A 49 -11.770 0.361 4.194 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.935 -0.554 6.698 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -11.389 -1.978 4.037 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -11.104 -2.832 5.540 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -13.076 -1.704 6.576 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.350 -0.800 5.100 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -14.292 -3.592 6.758 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -14.917 -4.510 5.385 1.00 0.00 H new ATOM 764 N MET A 50 -8.644 -0.709 4.348 1.00 0.00 N ATOM 765 CA MET A 50 -7.227 -0.930 4.125 1.00 0.00 C ATOM 766 C MET A 50 -6.399 0.149 4.831 1.00 0.00 C ATOM 767 O MET A 50 -5.379 -0.151 5.454 1.00 0.00 O ATOM 768 CB MET A 50 -6.939 -0.887 2.621 1.00 0.00 C ATOM 769 CG MET A 50 -5.456 -1.181 2.371 1.00 0.00 C ATOM 770 SD MET A 50 -4.882 -0.305 0.898 1.00 0.00 S ATOM 771 CE MET A 50 -4.532 -1.748 -0.122 1.00 0.00 C ATOM 0 H MET A 50 -9.148 -0.327 3.548 1.00 0.00 H new ATOM 0 HA MET A 50 -6.954 -1.904 4.530 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.557 -1.619 2.101 1.00 0.00 H new ATOM 0 HB3 MET A 50 -7.198 0.092 2.219 1.00 0.00 H new ATOM 0 HG2 MET A 50 -4.867 -0.876 3.236 1.00 0.00 H new ATOM 0 HG3 MET A 50 -5.307 -2.253 2.246 1.00 0.00 H new ATOM 0 HE1 MET A 50 -3.821 -1.478 -0.903 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.108 -2.538 0.498 1.00 0.00 H new ATOM 0 HE3 MET A 50 -5.456 -2.103 -0.579 1.00 0.00 H new ATOM 781 N ILE A 51 -6.838 1.398 4.719 1.00 0.00 N ATOM 782 CA ILE A 51 -6.122 2.502 5.346 1.00 0.00 C ATOM 783 C ILE A 51 -6.212 2.411 6.866 1.00 0.00 C ATOM 784 O ILE A 51 -5.222 2.598 7.562 1.00 0.00 O ATOM 785 CB ILE A 51 -6.691 3.838 4.868 1.00 0.00 C ATOM 786 CG1 ILE A 51 -6.331 4.047 3.395 1.00 0.00 C ATOM 787 CG2 ILE A 51 -6.112 4.982 5.709 1.00 0.00 C ATOM 788 CD1 ILE A 51 -7.090 5.252 2.850 1.00 0.00 C ATOM 0 H ILE A 51 -7.677 1.669 4.206 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.073 2.437 5.058 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.775 3.828 4.979 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.257 4.203 3.291 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.581 3.156 2.819 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -6.521 5.931 5.363 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.375 4.833 6.756 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -5.027 4.996 5.606 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.833 5.400 1.801 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -8.162 5.078 2.940 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -6.818 6.141 3.419 1.00 0.00 H new ATOM 800 N LYS A 52 -7.407 2.138 7.370 1.00 0.00 N ATOM 801 CA LYS A 52 -7.610 2.039 8.803 1.00 0.00 C ATOM 802 C LYS A 52 -6.800 0.870 9.365 1.00 0.00 C ATOM 803 O LYS A 52 -6.204 0.973 10.436 1.00 0.00 O ATOM 804 CB LYS A 52 -9.112 1.851 9.102 1.00 0.00 C ATOM 805 CG LYS A 52 -9.484 0.365 9.055 1.00 0.00 C ATOM 806 CD LYS A 52 -10.987 0.198 9.180 1.00 0.00 C ATOM 807 CE LYS A 52 -11.424 0.553 10.601 1.00 0.00 C ATOM 808 NZ LYS A 52 -12.785 0.013 10.844 1.00 0.00 N ATOM 0 H LYS A 52 -8.245 1.982 6.809 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.269 2.957 9.282 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.348 2.261 10.084 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.706 2.404 8.375 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -9.138 -0.075 8.119 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.983 -0.169 9.862 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -11.496 0.840 8.461 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -11.270 -0.829 8.947 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.721 0.139 11.324 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -11.420 1.635 10.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -13.086 0.253 11.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -13.450 0.428 10.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -12.774 -1.021 10.731 1.00 0.00 H new ATOM 822 N GLU A 53 -6.817 -0.253 8.638 1.00 0.00 N ATOM 823 CA GLU A 53 -6.107 -1.433 9.079 1.00 0.00 C ATOM 824 C GLU A 53 -4.616 -1.136 9.117 1.00 0.00 C ATOM 825 O GLU A 53 -3.897 -1.644 9.975 1.00 0.00 O ATOM 826 CB GLU A 53 -6.398 -2.600 8.126 1.00 0.00 C ATOM 827 CG GLU A 53 -5.453 -3.764 8.427 1.00 0.00 C ATOM 828 CD GLU A 53 -5.615 -4.204 9.883 1.00 0.00 C ATOM 829 OE1 GLU A 53 -6.690 -4.004 10.424 1.00 0.00 O ATOM 830 OE2 GLU A 53 -4.660 -4.719 10.438 1.00 0.00 O ATOM 0 H GLU A 53 -7.312 -0.358 7.753 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.440 -1.711 10.079 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.433 -2.922 8.237 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.274 -2.277 7.092 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.667 -4.599 7.760 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.422 -3.464 8.241 1.00 0.00 H new ATOM 837 N ALA A 54 -4.150 -0.348 8.155 1.00 0.00 N ATOM 838 CA ALA A 54 -2.730 -0.018 8.079 1.00 0.00 C ATOM 839 C ALA A 54 -2.405 1.157 8.991 1.00 0.00 C ATOM 840 O ALA A 54 -1.400 1.150 9.697 1.00 0.00 O ATOM 841 CB ALA A 54 -2.354 0.336 6.639 1.00 0.00 C ATOM 0 H ALA A 54 -4.726 0.070 7.424 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.156 -0.886 8.403 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.293 0.581 6.590 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.560 -0.515 5.989 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.940 1.194 6.310 1.00 0.00 H new ATOM 847 N ASP A 55 -3.266 2.166 8.970 1.00 0.00 N ATOM 848 CA ASP A 55 -3.066 3.353 9.793 1.00 0.00 C ATOM 849 C ASP A 55 -3.372 3.046 11.251 1.00 0.00 C ATOM 850 O ASP A 55 -4.432 2.508 11.573 1.00 0.00 O ATOM 851 CB ASP A 55 -3.970 4.488 9.313 1.00 0.00 C ATOM 852 CG ASP A 55 -3.683 5.754 10.111 1.00 0.00 C ATOM 853 OD1 ASP A 55 -2.815 5.704 10.963 1.00 0.00 O ATOM 854 OD2 ASP A 55 -4.334 6.754 9.857 1.00 0.00 O ATOM 0 H ASP A 55 -4.108 2.187 8.394 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.024 3.659 9.703 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.805 4.672 8.251 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.016 4.205 9.428 1.00 0.00 H new ATOM 859 N LEU A 56 -2.438 3.387 12.136 1.00 0.00 N ATOM 860 CA LEU A 56 -2.617 3.141 13.568 1.00 0.00 C ATOM 861 C LEU A 56 -2.892 4.442 14.300 1.00 0.00 C ATOM 862 O LEU A 56 -3.096 4.446 15.513 1.00 0.00 O ATOM 863 CB LEU A 56 -1.362 2.485 14.145 1.00 0.00 C ATOM 864 CG LEU A 56 -1.035 1.220 13.346 1.00 0.00 C ATOM 865 CD1 LEU A 56 0.237 0.580 13.905 1.00 0.00 C ATOM 866 CD2 LEU A 56 -2.203 0.224 13.447 1.00 0.00 C ATOM 0 H LEU A 56 -1.554 3.832 11.890 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.469 2.474 13.701 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.524 3.180 14.105 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.519 2.235 15.194 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.880 1.483 12.300 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.471 -0.321 13.337 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.065 1.285 13.825 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.083 0.319 14.952 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -1.966 -0.674 12.877 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.365 -0.042 14.492 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.107 0.681 13.044 1.00 0.00 H new ATOM 878 N ASP A 57 -2.895 5.550 13.562 1.00 0.00 N ATOM 879 CA ASP A 57 -3.149 6.867 14.155 1.00 0.00 C ATOM 880 C ASP A 57 -4.406 7.487 13.561 1.00 0.00 C ATOM 881 O ASP A 57 -4.828 8.566 13.973 1.00 0.00 O ATOM 882 CB ASP A 57 -1.953 7.784 13.903 1.00 0.00 C ATOM 883 CG ASP A 57 -1.685 7.898 12.407 1.00 0.00 C ATOM 884 OD1 ASP A 57 -2.642 7.940 11.654 1.00 0.00 O ATOM 885 OD2 ASP A 57 -0.525 7.957 12.037 1.00 0.00 O ATOM 0 H ASP A 57 -2.726 5.566 12.556 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.295 6.745 15.228 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.148 8.771 14.322 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.071 7.391 14.409 1.00 0.00 H new ATOM 890 N GLY A 58 -5.004 6.797 12.592 1.00 0.00 N ATOM 891 CA GLY A 58 -6.217 7.294 11.952 1.00 0.00 C ATOM 892 C GLY A 58 -6.097 8.780 11.633 1.00 0.00 C ATOM 893 O GLY A 58 -6.969 9.573 11.987 1.00 0.00 O ATOM 0 H GLY A 58 -4.671 5.901 12.236 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.403 6.735 11.035 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.072 7.127 12.607 1.00 0.00 H new ATOM 897 N ASP A 59 -5.006 9.153 10.970 1.00 0.00 N ATOM 898 CA ASP A 59 -4.777 10.551 10.611 1.00 0.00 C ATOM 899 C ASP A 59 -5.384 10.861 9.248 1.00 0.00 C ATOM 900 O ASP A 59 -5.274 11.981 8.750 1.00 0.00 O ATOM 901 CB ASP A 59 -3.276 10.843 10.588 1.00 0.00 C ATOM 902 CG ASP A 59 -2.565 9.839 9.690 1.00 0.00 C ATOM 903 OD1 ASP A 59 -3.227 8.941 9.198 1.00 0.00 O ATOM 904 OD2 ASP A 59 -1.368 9.985 9.503 1.00 0.00 O ATOM 0 H ASP A 59 -4.271 8.512 10.672 1.00 0.00 H new ATOM 0 HA ASP A 59 -5.257 11.184 11.358 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.099 11.856 10.226 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.871 10.790 11.599 1.00 0.00 H new ATOM 909 N GLY A 60 -6.023 9.862 8.649 1.00 0.00 N ATOM 910 CA GLY A 60 -6.646 10.039 7.342 1.00 0.00 C ATOM 911 C GLY A 60 -5.621 9.882 6.227 1.00 0.00 C ATOM 912 O GLY A 60 -5.958 9.961 5.047 1.00 0.00 O ATOM 0 H GLY A 60 -6.123 8.927 9.044 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.445 9.308 7.213 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.105 11.026 7.284 1.00 0.00 H new ATOM 916 N GLN A 61 -4.367 9.659 6.607 1.00 0.00 N ATOM 917 CA GLN A 61 -3.295 9.491 5.626 1.00 0.00 C ATOM 918 C GLN A 61 -2.358 8.371 6.052 1.00 0.00 C ATOM 919 O GLN A 61 -2.261 8.040 7.238 1.00 0.00 O ATOM 920 CB GLN A 61 -2.509 10.796 5.488 1.00 0.00 C ATOM 921 CG GLN A 61 -1.919 11.189 6.844 1.00 0.00 C ATOM 922 CD GLN A 61 -1.146 12.495 6.719 1.00 0.00 C ATOM 923 OE1 GLN A 61 -1.359 13.256 5.776 1.00 0.00 O ATOM 924 NE2 GLN A 61 -0.249 12.799 7.618 1.00 0.00 N ATOM 0 H GLN A 61 -4.067 9.590 7.579 1.00 0.00 H new ATOM 0 HA GLN A 61 -3.739 9.232 4.665 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.711 10.676 4.755 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -3.162 11.588 5.121 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -2.717 11.298 7.579 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.259 10.400 7.205 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -0.075 12.166 8.399 1.00 0.00 H new ATOM 0 HE22 GLN A 61 0.277 13.669 7.540 1.00 0.00 H new ATOM 933 N VAL A 62 -1.666 7.784 5.077 1.00 0.00 N ATOM 934 CA VAL A 62 -0.733 6.694 5.361 1.00 0.00 C ATOM 935 C VAL A 62 0.707 7.181 5.261 1.00 0.00 C ATOM 936 O VAL A 62 1.098 7.792 4.262 1.00 0.00 O ATOM 937 CB VAL A 62 -0.956 5.550 4.369 1.00 0.00 C ATOM 938 CG1 VAL A 62 -0.349 4.261 4.928 1.00 0.00 C ATOM 939 CG2 VAL A 62 -2.459 5.354 4.143 1.00 0.00 C ATOM 0 H VAL A 62 -1.732 8.041 4.092 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.914 6.339 6.376 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.476 5.794 3.421 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.508 3.447 4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.721 4.401 5.085 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.826 4.016 5.877 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.617 4.539 3.436 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.941 5.112 5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -2.889 6.271 3.741 1.00 0.00 H new ATOM 949 N ASN A 63 1.489 6.906 6.302 1.00 0.00 N ATOM 950 CA ASN A 63 2.890 7.314 6.328 1.00 0.00 C ATOM 951 C ASN A 63 3.767 6.248 5.686 1.00 0.00 C ATOM 952 O ASN A 63 3.393 5.078 5.624 1.00 0.00 O ATOM 953 CB ASN A 63 3.341 7.553 7.768 1.00 0.00 C ATOM 954 CG ASN A 63 2.556 8.712 8.376 1.00 0.00 C ATOM 955 OD1 ASN A 63 1.371 9.001 7.912 1.00 0.00 O flip ATOM 956 ND2 ASN A 63 3.033 9.366 9.303 1.00 0.00 N flip ATOM 0 H ASN A 63 1.178 6.405 7.134 1.00 0.00 H new ATOM 0 HA ASN A 63 2.990 8.240 5.762 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.189 6.650 8.360 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.408 7.774 7.792 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.959 9.138 9.664 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.502 10.136 9.710 1.00 0.00 H new ATOM 963 N TYR A 64 4.936 6.663 5.205 1.00 0.00 N ATOM 964 CA TYR A 64 5.853 5.732 4.556 1.00 0.00 C ATOM 965 C TYR A 64 6.141 4.544 5.470 1.00 0.00 C ATOM 966 O TYR A 64 6.110 3.392 5.034 1.00 0.00 O ATOM 967 CB TYR A 64 7.168 6.447 4.227 1.00 0.00 C ATOM 968 CG TYR A 64 8.149 5.457 3.641 1.00 0.00 C ATOM 969 CD1 TYR A 64 8.048 5.089 2.296 1.00 0.00 C ATOM 970 CD2 TYR A 64 9.155 4.908 4.444 1.00 0.00 C ATOM 971 CE1 TYR A 64 8.952 4.171 1.753 1.00 0.00 C ATOM 972 CE2 TYR A 64 10.060 3.989 3.901 1.00 0.00 C ATOM 973 CZ TYR A 64 9.959 3.621 2.554 1.00 0.00 C ATOM 974 OH TYR A 64 10.853 2.716 2.018 1.00 0.00 O ATOM 0 H TYR A 64 5.268 7.626 5.251 1.00 0.00 H new ATOM 0 HA TYR A 64 5.390 5.371 3.638 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.987 7.257 3.520 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.584 6.897 5.128 1.00 0.00 H new ATOM 0 HD1 TYR A 64 7.272 5.514 1.677 1.00 0.00 H new ATOM 0 HD2 TYR A 64 9.233 5.193 5.483 1.00 0.00 H new ATOM 0 HE1 TYR A 64 8.873 3.886 0.714 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.836 3.564 4.521 1.00 0.00 H new ATOM 0 HH TYR A 64 11.487 2.434 2.710 1.00 0.00 H new ATOM 984 N GLU A 65 6.412 4.828 6.737 1.00 0.00 N ATOM 985 CA GLU A 65 6.698 3.771 7.703 1.00 0.00 C ATOM 986 C GLU A 65 5.509 2.818 7.825 1.00 0.00 C ATOM 987 O GLU A 65 5.679 1.594 7.888 1.00 0.00 O ATOM 988 CB GLU A 65 7.014 4.386 9.072 1.00 0.00 C ATOM 989 CG GLU A 65 6.048 5.539 9.352 1.00 0.00 C ATOM 990 CD GLU A 65 6.217 6.025 10.783 1.00 0.00 C ATOM 991 OE1 GLU A 65 6.022 5.226 11.685 1.00 0.00 O ATOM 992 OE2 GLU A 65 6.536 7.189 10.959 1.00 0.00 O ATOM 0 H GLU A 65 6.440 5.773 7.120 1.00 0.00 H new ATOM 0 HA GLU A 65 7.562 3.206 7.353 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.927 3.628 9.851 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.042 4.747 9.091 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.235 6.358 8.657 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.021 5.211 9.190 1.00 0.00 H new ATOM 999 N GLU A 66 4.307 3.387 7.856 1.00 0.00 N ATOM 1000 CA GLU A 66 3.100 2.584 7.970 1.00 0.00 C ATOM 1001 C GLU A 66 2.956 1.668 6.760 1.00 0.00 C ATOM 1002 O GLU A 66 2.458 0.555 6.866 1.00 0.00 O ATOM 1003 CB GLU A 66 1.872 3.490 8.079 1.00 0.00 C ATOM 1004 CG GLU A 66 1.863 4.182 9.444 1.00 0.00 C ATOM 1005 CD GLU A 66 0.695 5.156 9.529 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -0.088 5.194 8.593 1.00 0.00 O ATOM 1007 OE2 GLU A 66 0.596 5.845 10.529 1.00 0.00 O ATOM 0 H GLU A 66 4.146 4.393 7.804 1.00 0.00 H new ATOM 0 HA GLU A 66 3.175 1.973 8.870 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.885 4.234 7.283 1.00 0.00 H new ATOM 0 HB3 GLU A 66 0.962 2.903 7.952 1.00 0.00 H new ATOM 0 HG2 GLU A 66 1.785 3.438 10.237 1.00 0.00 H new ATOM 0 HG3 GLU A 66 2.802 4.714 9.597 1.00 0.00 H new ATOM 1014 N PHE A 67 3.395 2.146 5.608 1.00 0.00 N ATOM 1015 CA PHE A 67 3.317 1.356 4.387 1.00 0.00 C ATOM 1016 C PHE A 67 4.296 0.186 4.436 1.00 0.00 C ATOM 1017 O PHE A 67 3.961 -0.941 4.060 1.00 0.00 O ATOM 1018 CB PHE A 67 3.633 2.233 3.173 1.00 0.00 C ATOM 1019 CG PHE A 67 3.321 1.473 1.906 1.00 0.00 C ATOM 1020 CD1 PHE A 67 4.260 0.581 1.380 1.00 0.00 C ATOM 1021 CD2 PHE A 67 2.097 1.665 1.256 1.00 0.00 C ATOM 1022 CE1 PHE A 67 3.974 -0.124 0.202 1.00 0.00 C ATOM 1023 CE2 PHE A 67 1.811 0.962 0.081 1.00 0.00 C ATOM 1024 CZ PHE A 67 2.750 0.065 -0.447 1.00 0.00 C ATOM 0 H PHE A 67 3.807 3.072 5.491 1.00 0.00 H new ATOM 0 HA PHE A 67 2.304 0.964 4.300 1.00 0.00 H new ATOM 0 HB2 PHE A 67 3.047 3.151 3.212 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.683 2.524 3.185 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.206 0.435 1.881 1.00 0.00 H new ATOM 0 HD2 PHE A 67 1.373 2.356 1.662 1.00 0.00 H new ATOM 0 HE1 PHE A 67 4.699 -0.813 -0.204 1.00 0.00 H new ATOM 0 HE2 PHE A 67 0.866 1.110 -0.420 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.528 -0.479 -1.353 1.00 0.00 H new ATOM 1034 N VAL A 68 5.519 0.463 4.888 1.00 0.00 N ATOM 1035 CA VAL A 68 6.543 -0.574 4.951 1.00 0.00 C ATOM 1036 C VAL A 68 6.100 -1.721 5.860 1.00 0.00 C ATOM 1037 O VAL A 68 6.105 -2.893 5.455 1.00 0.00 O ATOM 1038 CB VAL A 68 7.844 0.025 5.503 1.00 0.00 C ATOM 1039 CG1 VAL A 68 8.883 -1.082 5.678 1.00 0.00 C ATOM 1040 CG2 VAL A 68 8.379 1.074 4.526 1.00 0.00 C ATOM 0 H VAL A 68 5.820 1.383 5.211 1.00 0.00 H new ATOM 0 HA VAL A 68 6.702 -0.962 3.945 1.00 0.00 H new ATOM 0 HB VAL A 68 7.645 0.493 6.467 1.00 0.00 H new ATOM 0 HG11 VAL A 68 9.806 -0.656 6.070 1.00 0.00 H new ATOM 0 HG12 VAL A 68 8.504 -1.830 6.375 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.081 -1.551 4.714 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.303 1.499 4.918 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.576 0.606 3.561 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.640 1.865 4.401 1.00 0.00 H new ATOM 1050 N LYS A 69 5.698 -1.381 7.078 1.00 0.00 N ATOM 1051 CA LYS A 69 5.254 -2.397 8.024 1.00 0.00 C ATOM 1052 C LYS A 69 4.060 -3.159 7.455 1.00 0.00 C ATOM 1053 O LYS A 69 3.891 -4.354 7.713 1.00 0.00 O ATOM 1054 CB LYS A 69 4.876 -1.742 9.358 1.00 0.00 C ATOM 1055 CG LYS A 69 3.566 -0.974 9.209 1.00 0.00 C ATOM 1056 CD LYS A 69 3.225 -0.263 10.511 1.00 0.00 C ATOM 1057 CE LYS A 69 1.762 0.200 10.475 1.00 0.00 C ATOM 1058 NZ LYS A 69 1.580 1.335 11.417 1.00 0.00 N ATOM 0 H LYS A 69 5.670 -0.424 7.431 1.00 0.00 H new ATOM 0 HA LYS A 69 6.069 -3.100 8.195 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.775 -2.504 10.131 1.00 0.00 H new ATOM 0 HB3 LYS A 69 5.669 -1.066 9.678 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.651 -0.248 8.401 1.00 0.00 H new ATOM 0 HG3 LYS A 69 2.763 -1.659 8.939 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.385 -0.933 11.356 1.00 0.00 H new ATOM 0 HD3 LYS A 69 3.885 0.593 10.654 1.00 0.00 H new ATOM 0 HE2 LYS A 69 1.490 0.505 9.464 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.102 -0.623 10.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 0.629 1.737 11.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 1.691 0.997 12.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.293 2.067 11.221 1.00 0.00 H new ATOM 1072 N MET A 70 3.215 -2.451 6.707 1.00 0.00 N ATOM 1073 CA MET A 70 2.035 -3.079 6.130 1.00 0.00 C ATOM 1074 C MET A 70 2.438 -4.173 5.155 1.00 0.00 C ATOM 1075 O MET A 70 1.857 -5.248 5.156 1.00 0.00 O ATOM 1076 CB MET A 70 1.183 -2.018 5.395 1.00 0.00 C ATOM 1077 CG MET A 70 -0.283 -2.186 5.750 1.00 0.00 C ATOM 1078 SD MET A 70 -0.799 -3.876 5.349 1.00 0.00 S ATOM 1079 CE MET A 70 -1.895 -4.118 6.763 1.00 0.00 C ATOM 0 H MET A 70 3.325 -1.460 6.491 1.00 0.00 H new ATOM 0 HA MET A 70 1.449 -3.523 6.935 1.00 0.00 H new ATOM 0 HB2 MET A 70 1.519 -1.018 5.669 1.00 0.00 H new ATOM 0 HB3 MET A 70 1.317 -2.116 4.318 1.00 0.00 H new ATOM 0 HG2 MET A 70 -0.439 -1.987 6.810 1.00 0.00 H new ATOM 0 HG3 MET A 70 -0.888 -1.467 5.198 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.516 -4.998 6.595 1.00 0.00 H new ATOM 0 HE2 MET A 70 -1.299 -4.261 7.665 1.00 0.00 H new ATOM 0 HE3 MET A 70 -2.532 -3.242 6.884 1.00 0.00 H new ATOM 1089 N MET A 71 3.432 -3.885 4.324 1.00 0.00 N ATOM 1090 CA MET A 71 3.898 -4.853 3.342 1.00 0.00 C ATOM 1091 C MET A 71 4.603 -6.012 4.033 1.00 0.00 C ATOM 1092 O MET A 71 4.676 -7.118 3.497 1.00 0.00 O ATOM 1093 CB MET A 71 4.850 -4.179 2.352 1.00 0.00 C ATOM 1094 CG MET A 71 5.144 -5.137 1.196 1.00 0.00 C ATOM 1095 SD MET A 71 5.909 -4.231 -0.167 1.00 0.00 S ATOM 1096 CE MET A 71 4.376 -3.701 -0.970 1.00 0.00 C ATOM 0 H MET A 71 3.928 -2.994 4.311 1.00 0.00 H new ATOM 0 HA MET A 71 3.036 -5.241 2.800 1.00 0.00 H new ATOM 0 HB2 MET A 71 4.406 -3.259 1.972 1.00 0.00 H new ATOM 0 HB3 MET A 71 5.777 -3.902 2.854 1.00 0.00 H new ATOM 0 HG2 MET A 71 5.806 -5.935 1.532 1.00 0.00 H new ATOM 0 HG3 MET A 71 4.221 -5.609 0.859 1.00 0.00 H new ATOM 0 HE1 MET A 71 4.613 -3.158 -1.885 1.00 0.00 H new ATOM 0 HE2 MET A 71 3.772 -4.575 -1.213 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.818 -3.050 -0.296 1.00 0.00 H new ATOM 1106 N MET A 72 5.120 -5.750 5.229 1.00 0.00 N ATOM 1107 CA MET A 72 5.807 -6.787 5.995 1.00 0.00 C ATOM 1108 C MET A 72 4.797 -7.691 6.702 1.00 0.00 C ATOM 1109 O MET A 72 4.726 -8.887 6.442 1.00 0.00 O ATOM 1110 CB MET A 72 6.733 -6.149 7.030 1.00 0.00 C ATOM 1111 CG MET A 72 7.964 -5.578 6.328 1.00 0.00 C ATOM 1112 SD MET A 72 9.069 -4.840 7.554 1.00 0.00 S ATOM 1113 CE MET A 72 10.246 -4.114 6.388 1.00 0.00 C ATOM 0 H MET A 72 5.078 -4.839 5.686 1.00 0.00 H new ATOM 0 HA MET A 72 6.397 -7.389 5.304 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.207 -5.359 7.566 1.00 0.00 H new ATOM 0 HB3 MET A 72 7.034 -6.890 7.770 1.00 0.00 H new ATOM 0 HG2 MET A 72 8.483 -6.366 5.783 1.00 0.00 H new ATOM 0 HG3 MET A 72 7.663 -4.829 5.596 1.00 0.00 H new ATOM 0 HE1 MET A 72 10.601 -3.159 6.776 1.00 0.00 H new ATOM 0 HE2 MET A 72 11.091 -4.789 6.256 1.00 0.00 H new ATOM 0 HE3 MET A 72 9.756 -3.955 5.428 1.00 0.00 H new ATOM 1123 N THR A 73 4.012 -7.105 7.597 1.00 0.00 N ATOM 1124 CA THR A 73 3.011 -7.868 8.338 1.00 0.00 C ATOM 1125 C THR A 73 2.224 -8.772 7.399 1.00 0.00 C ATOM 1126 O THR A 73 1.686 -9.797 7.816 1.00 0.00 O ATOM 1127 CB THR A 73 2.048 -6.917 9.048 1.00 0.00 C ATOM 1128 OG1 THR A 73 2.791 -5.965 9.796 1.00 0.00 O ATOM 1129 CG2 THR A 73 1.139 -7.711 9.986 1.00 0.00 C ATOM 0 H THR A 73 4.047 -6.112 7.828 1.00 0.00 H new ATOM 0 HA THR A 73 3.527 -8.484 9.075 1.00 0.00 H new ATOM 0 HB THR A 73 1.436 -6.401 8.308 1.00 0.00 H new ATOM 0 HG1 THR A 73 3.098 -5.249 9.201 1.00 0.00 H new ATOM 0 HG21 THR A 73 0.454 -7.030 10.491 1.00 0.00 H new ATOM 0 HG22 THR A 73 0.568 -8.439 9.410 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.746 -8.231 10.727 1.00 0.00 H new ATOM 1137 N VAL A 74 2.170 -8.393 6.128 1.00 0.00 N ATOM 1138 CA VAL A 74 1.444 -9.183 5.142 1.00 0.00 C ATOM 1139 C VAL A 74 1.951 -10.620 5.126 1.00 0.00 C ATOM 1140 O VAL A 74 1.163 -11.565 5.118 1.00 0.00 O ATOM 1141 CB VAL A 74 1.613 -8.558 3.747 1.00 0.00 C ATOM 1142 CG1 VAL A 74 1.275 -9.594 2.663 1.00 0.00 C ATOM 1143 CG2 VAL A 74 0.659 -7.347 3.607 1.00 0.00 C ATOM 0 H VAL A 74 2.615 -7.553 5.759 1.00 0.00 H new ATOM 0 HA VAL A 74 0.388 -9.189 5.412 1.00 0.00 H new ATOM 0 HB VAL A 74 2.646 -8.232 3.625 1.00 0.00 H new ATOM 0 HG11 VAL A 74 1.397 -9.143 1.678 1.00 0.00 H new ATOM 0 HG12 VAL A 74 1.944 -10.449 2.756 1.00 0.00 H new ATOM 0 HG13 VAL A 74 0.244 -9.925 2.785 1.00 0.00 H new ATOM 0 HG21 VAL A 74 0.778 -6.903 2.619 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -0.371 -7.679 3.734 1.00 0.00 H new ATOM 0 HG23 VAL A 74 0.898 -6.605 4.369 1.00 0.00 H new ATOM 1205 N GLY A 80 -5.581 -8.523 5.847 1.00 0.00 N ATOM 1206 CA GLY A 80 -6.205 -7.453 5.082 1.00 0.00 C ATOM 1207 C GLY A 80 -6.613 -7.943 3.701 1.00 0.00 C ATOM 1208 O GLY A 80 -5.914 -8.744 3.088 1.00 0.00 O ATOM 0 HA2 GLY A 80 -7.081 -7.082 5.615 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -5.512 -6.617 4.986 1.00 0.00 H new ATOM 1212 N ASN A 81 -7.753 -7.460 3.216 1.00 0.00 N ATOM 1213 CA ASN A 81 -8.246 -7.856 1.899 1.00 0.00 C ATOM 1214 C ASN A 81 -7.669 -6.947 0.813 1.00 0.00 C ATOM 1215 O ASN A 81 -7.397 -7.388 -0.306 1.00 0.00 O ATOM 1216 CB ASN A 81 -9.774 -7.779 1.872 1.00 0.00 C ATOM 1217 CG ASN A 81 -10.307 -8.485 0.630 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -9.753 -9.499 0.204 1.00 0.00 O ATOM 1219 ND2 ASN A 81 -11.360 -8.009 0.022 1.00 0.00 N ATOM 0 H ASN A 81 -8.350 -6.798 3.711 1.00 0.00 H new ATOM 0 HA ASN A 81 -7.929 -8.880 1.705 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -10.186 -8.241 2.769 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -10.094 -6.737 1.875 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -11.725 -8.477 -0.807 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -11.817 -7.169 0.376 1.00 0.00 H new ATOM 1226 N GLY A 82 -7.476 -5.677 1.153 1.00 0.00 N ATOM 1227 CA GLY A 82 -6.930 -4.721 0.201 1.00 0.00 C ATOM 1228 C GLY A 82 -5.438 -4.953 -0.025 1.00 0.00 C ATOM 1229 O GLY A 82 -4.970 -5.021 -1.170 1.00 0.00 O ATOM 0 H GLY A 82 -7.688 -5.290 2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -7.461 -4.805 -0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -7.091 -3.707 0.568 1.00 0.00 H new ATOM 1233 N TRP A 83 -4.693 -5.076 1.073 1.00 0.00 N ATOM 1234 CA TRP A 83 -3.259 -5.296 0.983 1.00 0.00 C ATOM 1235 C TRP A 83 -2.963 -6.656 0.360 1.00 0.00 C ATOM 1236 O TRP A 83 -2.090 -6.782 -0.496 1.00 0.00 O ATOM 1237 CB TRP A 83 -2.630 -5.210 2.375 1.00 0.00 C ATOM 1238 CG TRP A 83 -2.685 -3.804 2.869 1.00 0.00 C ATOM 1239 CD1 TRP A 83 -3.364 -3.397 3.966 1.00 0.00 C ATOM 1240 CD2 TRP A 83 -2.066 -2.614 2.302 1.00 0.00 C ATOM 1241 NE1 TRP A 83 -3.186 -2.039 4.118 1.00 0.00 N ATOM 1242 CE2 TRP A 83 -2.405 -1.505 3.111 1.00 0.00 C ATOM 1243 CE3 TRP A 83 -1.253 -2.387 1.177 1.00 0.00 C ATOM 1244 CZ2 TRP A 83 -1.956 -0.212 2.814 1.00 0.00 C ATOM 1245 CZ3 TRP A 83 -0.800 -1.095 0.876 1.00 0.00 C ATOM 1246 CH2 TRP A 83 -1.152 -0.010 1.691 1.00 0.00 C ATOM 0 H TRP A 83 -5.058 -5.027 2.024 1.00 0.00 H new ATOM 0 HA TRP A 83 -2.828 -4.523 0.347 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.159 -5.868 3.064 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.596 -5.552 2.338 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -3.949 -4.032 4.615 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -3.583 -1.493 4.883 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -0.976 -3.214 0.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.229 0.620 3.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -0.175 -0.934 0.010 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.801 0.982 1.450 1.00 0.00 H new ATOM 1257 N SER A 84 -3.700 -7.669 0.797 1.00 0.00 N ATOM 1258 CA SER A 84 -3.514 -9.019 0.280 1.00 0.00 C ATOM 1259 C SER A 84 -3.778 -9.048 -1.221 1.00 0.00 C ATOM 1260 O SER A 84 -3.061 -9.707 -1.972 1.00 0.00 O ATOM 1261 CB SER A 84 -4.464 -9.987 0.982 1.00 0.00 C ATOM 1262 OG SER A 84 -4.441 -11.240 0.312 1.00 0.00 O ATOM 0 H SER A 84 -4.429 -7.583 1.505 1.00 0.00 H new ATOM 0 HA SER A 84 -2.485 -9.324 0.470 1.00 0.00 H new ATOM 0 HB2 SER A 84 -4.168 -10.113 2.023 1.00 0.00 H new ATOM 0 HB3 SER A 84 -5.476 -9.582 0.985 1.00 0.00 H new ATOM 0 HG SER A 84 -5.049 -11.863 0.762 1.00 0.00 H new ATOM 1268 N ARG A 85 -4.804 -8.321 -1.654 1.00 0.00 N ATOM 1269 CA ARG A 85 -5.140 -8.267 -3.074 1.00 0.00 C ATOM 1270 C ARG A 85 -4.040 -7.591 -3.876 1.00 0.00 C ATOM 1271 O ARG A 85 -3.720 -8.012 -4.989 1.00 0.00 O ATOM 1272 CB ARG A 85 -6.458 -7.515 -3.263 1.00 0.00 C ATOM 1273 CG ARG A 85 -7.628 -8.393 -2.777 1.00 0.00 C ATOM 1274 CD ARG A 85 -8.110 -9.294 -3.917 1.00 0.00 C ATOM 1275 NE ARG A 85 -9.260 -10.073 -3.491 1.00 0.00 N ATOM 1276 CZ ARG A 85 -9.884 -10.886 -4.335 1.00 0.00 C ATOM 1277 NH1 ARG A 85 -9.466 -10.993 -5.568 1.00 0.00 N ATOM 1278 NH2 ARG A 85 -10.914 -11.576 -3.932 1.00 0.00 N ATOM 0 H ARG A 85 -5.411 -7.767 -1.050 1.00 0.00 H new ATOM 0 HA ARG A 85 -5.244 -9.289 -3.439 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -6.437 -6.578 -2.706 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -6.595 -7.258 -4.313 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -7.311 -9.001 -1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -8.447 -7.763 -2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -8.374 -8.687 -4.783 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -7.306 -9.960 -4.228 1.00 0.00 H new ATOM 0 HE ARG A 85 -9.593 -9.994 -2.530 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -8.660 -10.452 -5.882 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -9.945 -11.618 -6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -11.240 -11.491 -2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -11.394 -12.201 -4.580 1.00 0.00 H new ATOM 1292 N LEU A 86 -3.471 -6.539 -3.309 1.00 0.00 N ATOM 1293 CA LEU A 86 -2.400 -5.817 -3.973 1.00 0.00 C ATOM 1294 C LEU A 86 -1.115 -6.639 -3.997 1.00 0.00 C ATOM 1295 O LEU A 86 -0.388 -6.652 -4.990 1.00 0.00 O ATOM 1296 CB LEU A 86 -2.157 -4.487 -3.265 1.00 0.00 C ATOM 1297 CG LEU A 86 -0.985 -3.739 -3.953 1.00 0.00 C ATOM 1298 CD1 LEU A 86 -1.334 -2.256 -4.103 1.00 0.00 C ATOM 1299 CD2 LEU A 86 0.284 -3.878 -3.104 1.00 0.00 C ATOM 0 H LEU A 86 -3.732 -6.168 -2.395 1.00 0.00 H new ATOM 0 HA LEU A 86 -2.701 -5.630 -5.004 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.060 -3.877 -3.296 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -1.925 -4.660 -2.214 1.00 0.00 H new ATOM 0 HG LEU A 86 -0.814 -4.173 -4.938 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -0.508 -1.735 -4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -2.233 -2.153 -4.711 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -1.510 -1.822 -3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 86 1.106 -3.352 -3.589 1.00 0.00 H new ATOM 0 HD22 LEU A 86 0.110 -3.449 -2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 86 0.539 -4.933 -3.001 1.00 0.00 H new ATOM 1311 N ARG A 87 -0.833 -7.306 -2.890 1.00 0.00 N ATOM 1312 CA ARG A 87 0.368 -8.124 -2.785 1.00 0.00 C ATOM 1313 C ARG A 87 0.202 -9.436 -3.536 1.00 0.00 C ATOM 1314 O ARG A 87 1.185 -10.118 -3.828 1.00 0.00 O ATOM 1315 CB ARG A 87 0.688 -8.395 -1.294 1.00 0.00 C ATOM 1316 CG ARG A 87 1.910 -7.575 -0.861 1.00 0.00 C ATOM 1317 CD ARG A 87 3.188 -8.269 -1.375 1.00 0.00 C ATOM 1318 NE ARG A 87 4.208 -7.267 -1.678 1.00 0.00 N ATOM 1319 CZ ARG A 87 4.373 -6.795 -2.914 1.00 0.00 C ATOM 1320 NH1 ARG A 87 3.607 -7.223 -3.884 1.00 0.00 N ATOM 1321 NH2 ARG A 87 5.295 -5.906 -3.157 1.00 0.00 N ATOM 0 H ARG A 87 -1.416 -7.299 -2.053 1.00 0.00 H new ATOM 0 HA ARG A 87 1.197 -7.581 -3.238 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -0.172 -8.135 -0.676 1.00 0.00 H new ATOM 0 HB3 ARG A 87 0.880 -9.457 -1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 87 1.845 -6.563 -1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 87 1.940 -7.488 0.225 1.00 0.00 H new ATOM 0 HD2 ARG A 87 3.561 -8.966 -0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 87 2.962 -8.853 -2.267 1.00 0.00 H new ATOM 0 HE ARG A 87 4.806 -6.921 -0.928 1.00 0.00 H new ATOM 0 HH11 ARG A 87 2.884 -7.917 -3.695 1.00 0.00 H new ATOM 0 HH12 ARG A 87 3.732 -6.862 -4.830 1.00 0.00 H new ATOM 0 HH21 ARG A 87 5.892 -5.570 -2.401 1.00 0.00 H new ATOM 0 HH22 ARG A 87 5.420 -5.546 -4.103 1.00 0.00 H new ATOM 1335 N ARG A 88 -1.037 -9.783 -3.829 1.00 0.00 N ATOM 1336 CA ARG A 88 -1.323 -11.019 -4.545 1.00 0.00 C ATOM 1337 C ARG A 88 -1.246 -10.808 -6.051 1.00 0.00 C ATOM 1338 O ARG A 88 -0.653 -11.610 -6.772 1.00 0.00 O ATOM 1339 CB ARG A 88 -2.714 -11.530 -4.172 1.00 0.00 C ATOM 1340 CG ARG A 88 -2.982 -12.855 -4.882 1.00 0.00 C ATOM 1341 CD ARG A 88 -4.332 -13.412 -4.428 1.00 0.00 C ATOM 1342 NE ARG A 88 -4.624 -14.658 -5.134 1.00 0.00 N ATOM 1343 CZ ARG A 88 -4.181 -15.826 -4.681 1.00 0.00 C ATOM 1344 NH1 ARG A 88 -3.471 -15.875 -3.586 1.00 0.00 N ATOM 1345 NH2 ARG A 88 -4.458 -16.925 -5.328 1.00 0.00 N ATOM 0 H ARG A 88 -1.860 -9.232 -3.585 1.00 0.00 H new ATOM 0 HA ARG A 88 -0.573 -11.757 -4.259 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -2.786 -11.664 -3.093 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -3.469 -10.796 -4.453 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -2.982 -12.708 -5.962 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -2.188 -13.567 -4.657 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -4.318 -13.589 -3.353 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -5.119 -12.683 -4.621 1.00 0.00 H new ATOM 0 HE ARG A 88 -5.178 -14.630 -5.990 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -3.257 -15.017 -3.078 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -3.131 -16.772 -3.238 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -5.015 -16.888 -6.182 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -4.118 -17.821 -4.980 1.00 0.00 H new