USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=19 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 Set 1.1: A 33 HIS :FLIP no HD1:sc= -6.64! C(o=-7.2!,f=-6.7!) USER MOD Set 1.2: A 37 ASN : amide:sc= -0.0411 K(o=-6.7,f=-8.3!) USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0422) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc=-0.000666 (180deg=-0.283) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.454 X(o=-0.45,f=-0.73) USER MOD Single : A 23 ASN : amide:sc= -1.26 K(o=-1.3,f=-10!) 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 35 MET CE :methyl 176:sc= -0.0475 (180deg=-0.0509) USER MOD Single : A 41 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0217) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.00356 USER MOD Single : A 49 GLN : amide:sc= -2.14 K(o=-2.1,f=-3) USER MOD Single : A 50 MET CE :methyl 175:sc= -1.24 (180deg=-1.26) USER MOD Single : A 52 LYS NZ :NH3+ 146:sc= 1.27 (180deg=-0.473) USER MOD Single : A 61 GLN : amide:sc=-0.00711 K(o=-0.0071,f=-0.79) USER MOD Single : A 63 ASN :FLIP amide:sc= -0.927 F(o=-6.2!,f=-0.93) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -178:sc= -0.731 (180deg=-0.737) USER MOD Single : A 70 MET CE :methyl -155:sc= -3.94 (180deg=-5.14!) USER MOD Single : A 71 MET CE :methyl -169:sc=-0.00551 (180deg=-0.234) USER MOD Single : A 72 MET CE :methyl -117:sc= 0 (180deg=-0.78) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.0158 USER MOD Single : A 81 ASN : amide:sc= -2.33! C(o=-2.3!,f=-6.4!) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N GLU A 9 14.197 -1.407 -2.200 1.00 0.00 N ATOM 108 CA GLU A 9 14.022 -0.553 -3.368 1.00 0.00 C ATOM 109 C GLU A 9 12.598 -0.661 -3.903 1.00 0.00 C ATOM 110 O GLU A 9 11.989 0.341 -4.274 1.00 0.00 O ATOM 111 CB GLU A 9 15.015 -0.955 -4.463 1.00 0.00 C ATOM 112 CG GLU A 9 16.445 -0.698 -3.979 1.00 0.00 C ATOM 113 CD GLU A 9 16.678 0.800 -3.809 1.00 0.00 C ATOM 114 OE1 GLU A 9 15.945 1.566 -4.414 1.00 0.00 O ATOM 115 OE2 GLU A 9 17.583 1.159 -3.075 1.00 0.00 O ATOM 0 HA GLU A 9 14.208 0.479 -3.071 1.00 0.00 H new ATOM 0 HB2 GLU A 9 14.889 -2.008 -4.714 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.820 -0.386 -5.372 1.00 0.00 H new ATOM 0 HG2 GLU A 9 16.615 -1.210 -3.032 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.159 -1.106 -4.695 1.00 0.00 H new ATOM 122 N GLU A 10 12.073 -1.878 -3.941 1.00 0.00 N ATOM 123 CA GLU A 10 10.721 -2.095 -4.439 1.00 0.00 C ATOM 124 C GLU A 10 9.714 -1.307 -3.611 1.00 0.00 C ATOM 125 O GLU A 10 8.845 -0.623 -4.154 1.00 0.00 O ATOM 126 CB GLU A 10 10.376 -3.588 -4.374 1.00 0.00 C ATOM 127 CG GLU A 10 8.955 -3.823 -4.906 1.00 0.00 C ATOM 128 CD GLU A 10 8.625 -5.312 -4.881 1.00 0.00 C ATOM 129 OE1 GLU A 10 9.553 -6.102 -4.819 1.00 0.00 O ATOM 130 OE2 GLU A 10 7.449 -5.643 -4.928 1.00 0.00 O ATOM 0 H GLU A 10 12.557 -2.723 -3.636 1.00 0.00 H new ATOM 0 HA GLU A 10 10.674 -1.753 -5.473 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.093 -4.161 -4.962 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.451 -3.943 -3.346 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.236 -3.273 -4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.872 -3.441 -5.924 1.00 0.00 H new ATOM 137 N LEU A 11 9.831 -1.414 -2.294 1.00 0.00 N ATOM 138 CA LEU A 11 8.914 -0.719 -1.401 1.00 0.00 C ATOM 139 C LEU A 11 9.057 0.789 -1.557 1.00 0.00 C ATOM 140 O LEU A 11 8.063 1.511 -1.598 1.00 0.00 O ATOM 141 CB LEU A 11 9.212 -1.103 0.048 1.00 0.00 C ATOM 142 CG LEU A 11 8.986 -2.611 0.240 1.00 0.00 C ATOM 143 CD1 LEU A 11 9.411 -3.012 1.659 1.00 0.00 C ATOM 144 CD2 LEU A 11 7.503 -2.970 0.016 1.00 0.00 C ATOM 0 H LEU A 11 10.545 -1.970 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 11 7.896 -1.009 -1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.241 -0.845 0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.568 -0.540 0.724 1.00 0.00 H new ATOM 0 HG LEU A 11 9.586 -3.154 -0.490 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.252 -4.081 1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.467 -2.781 1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.817 -2.459 2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.363 -4.042 0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.885 -2.427 0.731 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.211 -2.696 -0.998 1.00 0.00 H new ATOM 156 N LYS A 12 10.297 1.262 -1.639 1.00 0.00 N ATOM 157 CA LYS A 12 10.543 2.690 -1.785 1.00 0.00 C ATOM 158 C LYS A 12 10.030 3.202 -3.131 1.00 0.00 C ATOM 159 O LYS A 12 9.297 4.193 -3.197 1.00 0.00 O ATOM 160 CB LYS A 12 12.049 2.960 -1.673 1.00 0.00 C ATOM 161 CG LYS A 12 12.284 4.434 -1.348 1.00 0.00 C ATOM 162 CD LYS A 12 13.770 4.667 -1.078 1.00 0.00 C ATOM 163 CE LYS A 12 13.982 6.112 -0.628 1.00 0.00 C ATOM 164 NZ LYS A 12 13.845 7.026 -1.798 1.00 0.00 N ATOM 0 H LYS A 12 11.137 0.684 -1.607 1.00 0.00 H new ATOM 0 HA LYS A 12 10.009 3.216 -0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.484 2.332 -0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.546 2.700 -2.608 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.952 5.058 -2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.696 4.723 -0.477 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.124 3.979 -0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.351 4.466 -1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.254 6.375 0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.970 6.223 -0.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.122 7.989 -1.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.461 6.698 -2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.857 7.029 -2.122 1.00 0.00 H new ATOM 178 N GLU A 13 10.417 2.523 -4.204 1.00 0.00 N ATOM 179 CA GLU A 13 9.998 2.925 -5.538 1.00 0.00 C ATOM 180 C GLU A 13 8.476 2.898 -5.654 1.00 0.00 C ATOM 181 O GLU A 13 7.849 3.892 -6.036 1.00 0.00 O ATOM 182 CB GLU A 13 10.609 1.980 -6.578 1.00 0.00 C ATOM 183 CG GLU A 13 12.122 2.206 -6.660 1.00 0.00 C ATOM 184 CD GLU A 13 12.757 1.159 -7.573 1.00 0.00 C ATOM 185 OE1 GLU A 13 12.021 0.357 -8.125 1.00 0.00 O ATOM 186 OE2 GLU A 13 13.970 1.174 -7.704 1.00 0.00 O ATOM 0 H GLU A 13 11.016 1.698 -4.176 1.00 0.00 H new ATOM 0 HA GLU A 13 10.345 3.942 -5.719 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.401 0.945 -6.308 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.153 2.153 -7.553 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.329 3.206 -7.041 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.561 2.147 -5.664 1.00 0.00 H new ATOM 193 N ALA A 14 7.885 1.764 -5.300 1.00 0.00 N ATOM 194 CA ALA A 14 6.436 1.627 -5.364 1.00 0.00 C ATOM 195 C ALA A 14 5.759 2.718 -4.534 1.00 0.00 C ATOM 196 O ALA A 14 4.786 3.331 -4.957 1.00 0.00 O ATOM 197 CB ALA A 14 6.020 0.249 -4.839 1.00 0.00 C ATOM 0 H ALA A 14 8.379 0.935 -4.970 1.00 0.00 H new ATOM 0 HA ALA A 14 6.123 1.730 -6.403 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.935 0.153 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.482 -0.527 -5.449 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.346 0.140 -3.805 1.00 0.00 H new ATOM 203 N PHE A 15 6.279 2.963 -3.348 1.00 0.00 N ATOM 204 CA PHE A 15 5.701 3.983 -2.485 1.00 0.00 C ATOM 205 C PHE A 15 5.775 5.351 -3.150 1.00 0.00 C ATOM 206 O PHE A 15 4.927 6.213 -2.918 1.00 0.00 O ATOM 207 CB PHE A 15 6.449 4.025 -1.158 1.00 0.00 C ATOM 208 CG PHE A 15 5.906 5.144 -0.301 1.00 0.00 C ATOM 209 CD1 PHE A 15 4.823 4.910 0.552 1.00 0.00 C ATOM 210 CD2 PHE A 15 6.485 6.419 -0.361 1.00 0.00 C ATOM 211 CE1 PHE A 15 4.319 5.947 1.347 1.00 0.00 C ATOM 212 CE2 PHE A 15 5.979 7.457 0.434 1.00 0.00 C ATOM 213 CZ PHE A 15 4.896 7.218 1.288 1.00 0.00 C ATOM 0 H PHE A 15 7.089 2.480 -2.960 1.00 0.00 H new ATOM 0 HA PHE A 15 4.655 3.732 -2.308 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.342 3.072 -0.639 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.514 4.174 -1.335 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.375 3.929 0.598 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.321 6.602 -1.020 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.483 5.764 2.006 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.424 8.440 0.388 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.506 8.017 1.902 1.00 0.00 H new ATOM 223 N LYS A 16 6.808 5.556 -3.954 1.00 0.00 N ATOM 224 CA LYS A 16 6.987 6.831 -4.633 1.00 0.00 C ATOM 225 C LYS A 16 5.917 7.068 -5.690 1.00 0.00 C ATOM 226 O LYS A 16 5.467 8.196 -5.890 1.00 0.00 O ATOM 227 CB LYS A 16 8.361 6.878 -5.299 1.00 0.00 C ATOM 228 CG LYS A 16 8.621 8.284 -5.908 1.00 0.00 C ATOM 229 CD LYS A 16 8.413 8.251 -7.426 1.00 0.00 C ATOM 230 CE LYS A 16 8.519 9.667 -7.979 1.00 0.00 C ATOM 231 NZ LYS A 16 9.907 10.168 -7.785 1.00 0.00 N ATOM 0 H LYS A 16 7.529 4.862 -4.151 1.00 0.00 H new ATOM 0 HA LYS A 16 6.903 7.614 -3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.135 6.643 -4.568 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.420 6.120 -6.080 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.948 9.013 -5.457 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.638 8.605 -5.680 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.160 7.609 -7.893 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.436 7.828 -7.662 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.261 9.676 -9.038 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.810 10.322 -7.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.062 11.002 -8.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.046 10.429 -6.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.584 9.423 -8.045 1.00 0.00 H new ATOM 245 N VAL A 17 5.514 6.002 -6.366 1.00 0.00 N ATOM 246 CA VAL A 17 4.489 6.117 -7.412 1.00 0.00 C ATOM 247 C VAL A 17 3.097 6.259 -6.790 1.00 0.00 C ATOM 248 O VAL A 17 2.207 6.897 -7.356 1.00 0.00 O ATOM 249 CB VAL A 17 4.546 4.885 -8.348 1.00 0.00 C ATOM 250 CG1 VAL A 17 5.977 4.342 -8.376 1.00 0.00 C ATOM 251 CG2 VAL A 17 3.589 3.775 -7.858 1.00 0.00 C ATOM 0 H VAL A 17 5.870 5.058 -6.218 1.00 0.00 H new ATOM 0 HA VAL A 17 4.689 7.012 -8.001 1.00 0.00 H new ATOM 0 HB VAL A 17 4.238 5.192 -9.347 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.024 3.474 -9.034 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.652 5.114 -8.745 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.275 4.051 -7.369 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.647 2.921 -8.532 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.876 3.465 -6.853 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.568 4.156 -7.842 1.00 0.00 H new ATOM 261 N PHE A 18 2.917 5.644 -5.628 1.00 0.00 N ATOM 262 CA PHE A 18 1.633 5.694 -4.946 1.00 0.00 C ATOM 263 C PHE A 18 1.299 7.114 -4.516 1.00 0.00 C ATOM 264 O PHE A 18 0.175 7.581 -4.704 1.00 0.00 O ATOM 265 CB PHE A 18 1.649 4.748 -3.719 1.00 0.00 C ATOM 266 CG PHE A 18 0.961 3.444 -4.050 1.00 0.00 C ATOM 267 CD1 PHE A 18 -0.434 3.399 -4.105 1.00 0.00 C ATOM 268 CD2 PHE A 18 1.713 2.292 -4.302 1.00 0.00 C ATOM 269 CE1 PHE A 18 -1.083 2.200 -4.414 1.00 0.00 C ATOM 270 CE2 PHE A 18 1.064 1.091 -4.610 1.00 0.00 C ATOM 271 CZ PHE A 18 -0.335 1.045 -4.667 1.00 0.00 C ATOM 0 H PHE A 18 3.638 5.110 -5.143 1.00 0.00 H new ATOM 0 HA PHE A 18 0.861 5.363 -5.641 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.677 4.556 -3.413 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.150 5.226 -2.876 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.011 4.290 -3.909 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.792 2.329 -4.259 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.162 2.165 -4.457 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.642 0.199 -4.804 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.836 0.119 -4.906 1.00 0.00 H new ATOM 281 N ASP A 19 2.280 7.787 -3.935 1.00 0.00 N ATOM 282 CA ASP A 19 2.079 9.152 -3.468 1.00 0.00 C ATOM 283 C ASP A 19 2.421 10.148 -4.566 1.00 0.00 C ATOM 284 O ASP A 19 3.475 10.780 -4.541 1.00 0.00 O ATOM 285 CB ASP A 19 2.954 9.420 -2.243 1.00 0.00 C ATOM 286 CG ASP A 19 2.482 10.681 -1.524 1.00 0.00 C ATOM 287 OD1 ASP A 19 1.316 11.019 -1.659 1.00 0.00 O ATOM 288 OD2 ASP A 19 3.292 11.291 -0.848 1.00 0.00 O ATOM 0 H ASP A 19 3.216 7.415 -3.776 1.00 0.00 H new ATOM 0 HA ASP A 19 1.030 9.272 -3.197 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.913 8.568 -1.564 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.994 9.534 -2.548 1.00 0.00 H new ATOM 293 N LYS A 20 1.524 10.277 -5.530 1.00 0.00 N ATOM 294 CA LYS A 20 1.736 11.192 -6.640 1.00 0.00 C ATOM 295 C LYS A 20 1.947 12.605 -6.117 1.00 0.00 C ATOM 296 O LYS A 20 2.740 13.368 -6.670 1.00 0.00 O ATOM 297 CB LYS A 20 0.530 11.169 -7.579 1.00 0.00 C ATOM 298 CG LYS A 20 0.501 9.846 -8.351 1.00 0.00 C ATOM 299 CD LYS A 20 -0.767 9.771 -9.213 1.00 0.00 C ATOM 300 CE LYS A 20 -0.621 10.663 -10.453 1.00 0.00 C ATOM 301 NZ LYS A 20 -1.721 10.366 -11.409 1.00 0.00 N ATOM 0 H LYS A 20 0.645 9.761 -5.567 1.00 0.00 H new ATOM 0 HA LYS A 20 2.623 10.875 -7.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.390 11.288 -7.007 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.583 12.006 -8.275 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.386 9.764 -8.982 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.528 9.008 -7.655 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.948 8.740 -9.517 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.631 10.087 -8.629 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.650 11.714 -10.164 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.345 10.489 -10.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.623 10.970 -12.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.674 9.367 -11.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.637 10.553 -10.953 1.00 0.00 H new ATOM 315 N ASP A 21 1.233 12.947 -5.053 1.00 0.00 N ATOM 316 CA ASP A 21 1.350 14.273 -4.466 1.00 0.00 C ATOM 317 C ASP A 21 2.735 14.452 -3.852 1.00 0.00 C ATOM 318 O ASP A 21 3.172 15.576 -3.603 1.00 0.00 O ATOM 319 CB ASP A 21 0.294 14.458 -3.380 1.00 0.00 C ATOM 320 CG ASP A 21 -1.065 13.992 -3.889 1.00 0.00 C ATOM 321 OD1 ASP A 21 -1.288 14.076 -5.086 1.00 0.00 O ATOM 322 OD2 ASP A 21 -1.862 13.557 -3.074 1.00 0.00 O ATOM 0 H ASP A 21 0.572 12.329 -4.582 1.00 0.00 H new ATOM 0 HA ASP A 21 1.201 15.015 -5.250 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.572 13.892 -2.491 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.242 15.507 -3.087 1.00 0.00 H new ATOM 327 N GLN A 22 3.419 13.337 -3.605 1.00 0.00 N ATOM 328 CA GLN A 22 4.756 13.387 -3.017 1.00 0.00 C ATOM 329 C GLN A 22 4.740 14.163 -1.704 1.00 0.00 C ATOM 330 O GLN A 22 5.742 14.767 -1.316 1.00 0.00 O ATOM 331 CB GLN A 22 5.735 14.053 -3.987 1.00 0.00 C ATOM 332 CG GLN A 22 5.907 13.168 -5.222 1.00 0.00 C ATOM 333 CD GLN A 22 6.829 13.849 -6.227 1.00 0.00 C ATOM 334 OE1 GLN A 22 6.784 15.069 -6.387 1.00 0.00 O ATOM 335 NE2 GLN A 22 7.671 13.130 -6.917 1.00 0.00 N ATOM 0 H GLN A 22 3.074 12.397 -3.800 1.00 0.00 H new ATOM 0 HA GLN A 22 5.077 12.364 -2.820 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.363 15.035 -4.279 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.698 14.208 -3.500 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.321 12.202 -4.933 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.937 12.975 -5.679 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.707 12.119 -6.784 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.293 13.578 -7.590 1.00 0.00 H new ATOM 344 N ASN A 23 3.598 14.145 -1.022 1.00 0.00 N ATOM 345 CA ASN A 23 3.462 14.850 0.248 1.00 0.00 C ATOM 346 C ASN A 23 3.949 13.978 1.401 1.00 0.00 C ATOM 347 O ASN A 23 4.013 14.425 2.546 1.00 0.00 O ATOM 348 CB ASN A 23 1.998 15.231 0.473 1.00 0.00 C ATOM 349 CG ASN A 23 1.118 13.985 0.440 1.00 0.00 C ATOM 350 OD1 ASN A 23 1.494 12.972 -0.152 1.00 0.00 O ATOM 351 ND2 ASN A 23 -0.038 13.997 1.043 1.00 0.00 N ATOM 0 H ASN A 23 2.758 13.653 -1.326 1.00 0.00 H new ATOM 0 HA ASN A 23 4.072 15.752 0.212 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.890 15.736 1.433 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.675 15.933 -0.295 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.631 13.168 1.025 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.349 14.836 1.533 1.00 0.00 H new ATOM 358 N GLY A 24 4.297 12.733 1.089 1.00 0.00 N ATOM 359 CA GLY A 24 4.780 11.808 2.109 1.00 0.00 C ATOM 360 C GLY A 24 3.620 11.194 2.882 1.00 0.00 C ATOM 361 O GLY A 24 3.817 10.581 3.930 1.00 0.00 O ATOM 0 H GLY A 24 4.254 12.344 0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.368 11.019 1.640 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.443 12.333 2.797 1.00 0.00 H new ATOM 365 N TYR A 25 2.406 11.367 2.359 1.00 0.00 N ATOM 366 CA TYR A 25 1.212 10.828 3.011 1.00 0.00 C ATOM 367 C TYR A 25 0.215 10.329 1.975 1.00 0.00 C ATOM 368 O TYR A 25 -0.340 11.112 1.200 1.00 0.00 O ATOM 369 CB TYR A 25 0.553 11.906 3.873 1.00 0.00 C ATOM 370 CG TYR A 25 1.514 12.349 4.951 1.00 0.00 C ATOM 371 CD1 TYR A 25 1.670 11.580 6.109 1.00 0.00 C ATOM 372 CD2 TYR A 25 2.251 13.526 4.789 1.00 0.00 C ATOM 373 CE1 TYR A 25 2.566 11.991 7.105 1.00 0.00 C ATOM 374 CE2 TYR A 25 3.147 13.936 5.782 1.00 0.00 C ATOM 375 CZ TYR A 25 3.305 13.168 6.940 1.00 0.00 C ATOM 376 OH TYR A 25 4.189 13.569 7.923 1.00 0.00 O ATOM 0 H TYR A 25 2.224 11.872 1.492 1.00 0.00 H new ATOM 0 HA TYR A 25 1.515 9.992 3.642 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.267 12.757 3.254 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.361 11.518 4.323 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.101 10.671 6.235 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.128 14.120 3.895 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.686 11.399 8.000 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.716 14.845 5.654 1.00 0.00 H new ATOM 0 HH TYR A 25 4.622 14.405 7.652 1.00 0.00 H new ATOM 386 N ILE A 26 -0.015 9.021 1.971 1.00 0.00 N ATOM 387 CA ILE A 26 -0.959 8.422 1.029 1.00 0.00 C ATOM 388 C ILE A 26 -2.365 8.452 1.615 1.00 0.00 C ATOM 389 O ILE A 26 -2.545 8.295 2.825 1.00 0.00 O ATOM 390 CB ILE A 26 -0.563 6.981 0.712 1.00 0.00 C ATOM 391 CG1 ILE A 26 0.808 6.972 0.035 1.00 0.00 C ATOM 392 CG2 ILE A 26 -1.600 6.358 -0.226 1.00 0.00 C ATOM 393 CD1 ILE A 26 1.354 5.544 0.020 1.00 0.00 C ATOM 0 H ILE A 26 0.434 8.358 2.603 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.939 9.000 0.105 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.519 6.403 1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.726 7.353 -0.983 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.494 7.630 0.568 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.316 5.330 -0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.578 6.367 0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.646 6.933 -1.151 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.332 5.533 -0.462 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.450 5.180 1.043 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.670 4.899 -0.532 1.00 0.00 H new ATOM 405 N SER A 27 -3.356 8.668 0.748 1.00 0.00 N ATOM 406 CA SER A 27 -4.759 8.731 1.174 1.00 0.00 C ATOM 407 C SER A 27 -5.608 7.729 0.395 1.00 0.00 C ATOM 408 O SER A 27 -5.092 6.759 -0.156 1.00 0.00 O ATOM 409 CB SER A 27 -5.302 10.144 0.962 1.00 0.00 C ATOM 410 OG SER A 27 -4.390 11.081 1.518 1.00 0.00 O ATOM 0 H SER A 27 -3.215 8.802 -0.253 1.00 0.00 H new ATOM 0 HA SER A 27 -4.809 8.477 2.233 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.439 10.338 -0.102 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.280 10.246 1.433 1.00 0.00 H new ATOM 0 HG SER A 27 -4.732 11.990 1.384 1.00 0.00 H new ATOM 416 N ALA A 28 -6.914 7.974 0.359 1.00 0.00 N ATOM 417 CA ALA A 28 -7.840 7.094 -0.351 1.00 0.00 C ATOM 418 C ALA A 28 -7.925 7.480 -1.822 1.00 0.00 C ATOM 419 O ALA A 28 -8.055 6.619 -2.691 1.00 0.00 O ATOM 420 CB ALA A 28 -9.227 7.191 0.287 1.00 0.00 C ATOM 0 H ALA A 28 -7.356 8.774 0.812 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.473 6.070 -0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.918 6.535 -0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.168 6.889 1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.584 8.219 0.226 1.00 0.00 H new ATOM 426 N SER A 29 -7.859 8.778 -2.095 1.00 0.00 N ATOM 427 CA SER A 29 -7.942 9.256 -3.469 1.00 0.00 C ATOM 428 C SER A 29 -6.816 8.674 -4.314 1.00 0.00 C ATOM 429 O SER A 29 -7.045 8.204 -5.429 1.00 0.00 O ATOM 430 CB SER A 29 -7.855 10.784 -3.493 1.00 0.00 C ATOM 431 OG SER A 29 -8.956 11.330 -2.777 1.00 0.00 O ATOM 0 H SER A 29 -7.750 9.510 -1.393 1.00 0.00 H new ATOM 0 HA SER A 29 -8.896 8.934 -3.886 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.917 11.113 -3.046 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.861 11.144 -4.522 1.00 0.00 H new ATOM 0 HG SER A 29 -8.902 12.308 -2.790 1.00 0.00 H new ATOM 437 N GLU A 30 -5.604 8.705 -3.779 1.00 0.00 N ATOM 438 CA GLU A 30 -4.452 8.176 -4.499 1.00 0.00 C ATOM 439 C GLU A 30 -4.522 6.660 -4.592 1.00 0.00 C ATOM 440 O GLU A 30 -4.292 6.077 -5.652 1.00 0.00 O ATOM 441 CB GLU A 30 -3.164 8.584 -3.776 1.00 0.00 C ATOM 442 CG GLU A 30 -2.983 10.100 -3.867 1.00 0.00 C ATOM 443 CD GLU A 30 -1.781 10.529 -3.031 1.00 0.00 C ATOM 444 OE1 GLU A 30 -1.623 10.000 -1.943 1.00 0.00 O ATOM 445 OE2 GLU A 30 -1.039 11.387 -3.482 1.00 0.00 O ATOM 0 H GLU A 30 -5.392 9.087 -2.857 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.457 8.587 -5.509 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.208 8.275 -2.732 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.308 8.078 -4.223 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.839 10.396 -4.906 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.882 10.605 -3.513 1.00 0.00 H new ATOM 452 N LEU A 31 -4.834 6.022 -3.479 1.00 0.00 N ATOM 453 CA LEU A 31 -4.908 4.573 -3.455 1.00 0.00 C ATOM 454 C LEU A 31 -5.981 4.075 -4.409 1.00 0.00 C ATOM 455 O LEU A 31 -5.765 3.125 -5.169 1.00 0.00 O ATOM 456 CB LEU A 31 -5.209 4.096 -2.029 1.00 0.00 C ATOM 457 CG LEU A 31 -4.859 2.585 -1.862 1.00 0.00 C ATOM 458 CD1 LEU A 31 -4.340 2.323 -0.447 1.00 0.00 C ATOM 459 CD2 LEU A 31 -6.109 1.722 -2.106 1.00 0.00 C ATOM 0 H LEU A 31 -5.038 6.478 -2.590 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.949 4.168 -3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.636 4.687 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.263 4.256 -1.802 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.090 2.324 -2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.098 1.266 -0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.445 2.920 -0.271 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.107 2.596 0.278 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.853 0.669 -1.987 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.883 1.991 -1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.478 1.894 -3.117 1.00 0.00 H new ATOM 471 N ARG A 32 -7.135 4.721 -4.374 1.00 0.00 N ATOM 472 CA ARG A 32 -8.223 4.332 -5.241 1.00 0.00 C ATOM 473 C ARG A 32 -7.818 4.499 -6.697 1.00 0.00 C ATOM 474 O ARG A 32 -8.073 3.625 -7.515 1.00 0.00 O ATOM 475 CB ARG A 32 -9.453 5.200 -4.959 1.00 0.00 C ATOM 476 CG ARG A 32 -10.632 4.720 -5.813 1.00 0.00 C ATOM 477 CD ARG A 32 -11.819 5.666 -5.628 1.00 0.00 C ATOM 478 NE ARG A 32 -13.030 5.087 -6.197 1.00 0.00 N ATOM 479 CZ ARG A 32 -14.090 5.842 -6.472 1.00 0.00 C ATOM 480 NH1 ARG A 32 -14.058 7.127 -6.239 1.00 0.00 N ATOM 481 NH2 ARG A 32 -15.164 5.297 -6.971 1.00 0.00 N ATOM 0 H ARG A 32 -7.337 5.509 -3.759 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.462 3.286 -5.049 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.712 5.147 -3.902 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.232 6.244 -5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.343 4.685 -6.863 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.913 3.707 -5.526 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.969 5.867 -4.567 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.607 6.622 -6.106 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.065 4.086 -6.388 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.219 7.553 -5.845 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.872 7.704 -6.451 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -15.191 4.293 -7.150 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.978 5.874 -7.182 1.00 0.00 H new ATOM 495 N HIS A 33 -7.189 5.628 -7.026 1.00 0.00 N ATOM 496 CA HIS A 33 -6.789 5.880 -8.397 1.00 0.00 C ATOM 497 C HIS A 33 -5.912 4.742 -8.903 1.00 0.00 C ATOM 498 O HIS A 33 -6.034 4.300 -10.047 1.00 0.00 O ATOM 499 CB HIS A 33 -6.050 7.246 -8.468 1.00 0.00 C ATOM 500 CG HIS A 33 -4.601 7.052 -8.809 1.00 0.00 C ATOM 501 ND1 HIS A 33 -3.993 6.611 -9.945 1.00 0.00 N flip ATOM 502 CD2 HIS A 33 -3.596 7.257 -7.886 1.00 0.00 C flip ATOM 503 CE1 HIS A 33 -2.619 6.535 -9.742 1.00 0.00 C flip ATOM 504 NE2 HIS A 33 -2.437 6.934 -8.480 1.00 0.00 N flip ATOM 0 H HIS A 33 -6.951 6.369 -6.367 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.668 5.928 -9.040 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.522 7.881 -9.217 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.137 7.762 -7.512 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.719 7.612 -6.873 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.865 6.222 -10.449 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.527 6.987 -8.023 1.00 0.00 H new ATOM 512 N VAL A 34 -5.023 4.285 -8.039 1.00 0.00 N ATOM 513 CA VAL A 34 -4.117 3.212 -8.406 1.00 0.00 C ATOM 514 C VAL A 34 -4.891 1.929 -8.669 1.00 0.00 C ATOM 515 O VAL A 34 -4.596 1.201 -9.619 1.00 0.00 O ATOM 516 CB VAL A 34 -3.083 2.974 -7.294 1.00 0.00 C ATOM 517 CG1 VAL A 34 -2.287 1.696 -7.581 1.00 0.00 C ATOM 518 CG2 VAL A 34 -2.109 4.155 -7.216 1.00 0.00 C ATOM 0 H VAL A 34 -4.909 4.636 -7.088 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.595 3.506 -9.317 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.614 2.873 -6.347 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.557 1.536 -6.787 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.967 0.846 -7.625 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.770 1.796 -8.535 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.381 3.975 -6.425 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.590 4.262 -8.169 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.662 5.069 -6.999 1.00 0.00 H new ATOM 528 N MET A 35 -5.875 1.652 -7.822 1.00 0.00 N ATOM 529 CA MET A 35 -6.668 0.445 -7.973 1.00 0.00 C ATOM 530 C MET A 35 -7.409 0.446 -9.308 1.00 0.00 C ATOM 531 O MET A 35 -7.454 -0.572 -10.000 1.00 0.00 O ATOM 532 CB MET A 35 -7.678 0.364 -6.825 1.00 0.00 C ATOM 533 CG MET A 35 -6.958 -0.032 -5.535 1.00 0.00 C ATOM 534 SD MET A 35 -6.416 -1.755 -5.650 1.00 0.00 S ATOM 535 CE MET A 35 -5.277 -1.729 -4.244 1.00 0.00 C ATOM 0 H MET A 35 -6.139 2.242 -7.033 1.00 0.00 H new ATOM 0 HA MET A 35 -6.004 -0.419 -7.950 1.00 0.00 H new ATOM 0 HB2 MET A 35 -8.175 1.326 -6.696 1.00 0.00 H new ATOM 0 HB3 MET A 35 -8.453 -0.366 -7.060 1.00 0.00 H new ATOM 0 HG2 MET A 35 -6.100 0.620 -5.370 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.623 0.095 -4.681 1.00 0.00 H new ATOM 0 HE1 MET A 35 -4.874 -2.729 -4.084 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.461 -1.037 -4.450 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.810 -1.406 -3.350 1.00 0.00 H new ATOM 545 N ILE A 36 -7.984 1.585 -9.667 1.00 0.00 N ATOM 546 CA ILE A 36 -8.714 1.690 -10.926 1.00 0.00 C ATOM 547 C ILE A 36 -7.764 1.576 -12.110 1.00 0.00 C ATOM 548 O ILE A 36 -8.051 0.884 -13.087 1.00 0.00 O ATOM 549 CB ILE A 36 -9.472 3.020 -10.987 1.00 0.00 C ATOM 550 CG1 ILE A 36 -10.387 3.147 -9.762 1.00 0.00 C ATOM 551 CG2 ILE A 36 -10.313 3.098 -12.255 1.00 0.00 C ATOM 552 CD1 ILE A 36 -11.386 1.976 -9.691 1.00 0.00 C ATOM 0 H ILE A 36 -7.961 2.441 -9.113 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.430 0.870 -10.977 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.747 3.834 -10.994 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.784 3.170 -8.855 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.931 4.091 -9.807 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.844 4.049 -12.281 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.664 3.021 -13.127 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -11.033 2.280 -12.265 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.021 2.092 -8.813 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.005 1.971 -10.588 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.840 1.035 -9.621 1.00 0.00 H new ATOM 564 N ASN A 37 -6.634 2.259 -12.016 1.00 0.00 N ATOM 565 CA ASN A 37 -5.645 2.236 -13.085 1.00 0.00 C ATOM 566 C ASN A 37 -5.162 0.808 -13.318 1.00 0.00 C ATOM 567 O ASN A 37 -4.821 0.432 -14.439 1.00 0.00 O ATOM 568 CB ASN A 37 -4.458 3.142 -12.726 1.00 0.00 C ATOM 569 CG ASN A 37 -4.796 4.600 -13.030 1.00 0.00 C ATOM 570 OD1 ASN A 37 -5.954 4.927 -13.295 1.00 0.00 O ATOM 571 ND2 ASN A 37 -3.847 5.492 -13.022 1.00 0.00 N ATOM 0 H ASN A 37 -6.378 2.835 -11.214 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.106 2.607 -14.000 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.213 3.031 -11.670 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.577 2.840 -13.292 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.061 6.466 -13.236 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.890 5.216 -12.802 1.00 0.00 H new ATOM 578 N LEU A 38 -5.140 0.020 -12.252 1.00 0.00 N ATOM 579 CA LEU A 38 -4.699 -1.368 -12.352 1.00 0.00 C ATOM 580 C LEU A 38 -5.786 -2.238 -12.964 1.00 0.00 C ATOM 581 O LEU A 38 -5.631 -3.454 -13.074 1.00 0.00 O ATOM 582 CB LEU A 38 -4.330 -1.898 -10.966 1.00 0.00 C ATOM 583 CG LEU A 38 -3.013 -1.255 -10.500 1.00 0.00 C ATOM 584 CD1 LEU A 38 -2.845 -1.485 -8.994 1.00 0.00 C ATOM 585 CD2 LEU A 38 -1.809 -1.868 -11.254 1.00 0.00 C ATOM 0 H LEU A 38 -5.419 0.312 -11.316 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.823 -1.404 -12.999 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -5.126 -1.674 -10.256 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.226 -2.983 -10.996 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.048 -0.187 -10.713 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.913 -1.031 -8.658 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.681 -1.032 -8.461 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.821 -2.555 -8.790 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.887 -1.399 -10.910 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.766 -2.940 -11.060 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.925 -1.697 -12.324 1.00 0.00 H new ATOM 597 N GLY A 39 -6.881 -1.609 -13.368 1.00 0.00 N ATOM 598 CA GLY A 39 -7.981 -2.339 -13.976 1.00 0.00 C ATOM 599 C GLY A 39 -8.822 -3.040 -12.917 1.00 0.00 C ATOM 600 O GLY A 39 -9.540 -3.992 -13.218 1.00 0.00 O ATOM 0 H GLY A 39 -7.030 -0.603 -13.286 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.607 -1.652 -14.547 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.590 -3.074 -14.680 1.00 0.00 H new ATOM 604 N GLU A 40 -8.729 -2.566 -11.673 1.00 0.00 N ATOM 605 CA GLU A 40 -9.487 -3.150 -10.571 1.00 0.00 C ATOM 606 C GLU A 40 -10.482 -2.136 -10.024 1.00 0.00 C ATOM 607 O GLU A 40 -10.133 -0.984 -9.771 1.00 0.00 O ATOM 608 CB GLU A 40 -8.533 -3.569 -9.459 1.00 0.00 C ATOM 609 CG GLU A 40 -9.284 -4.434 -8.448 1.00 0.00 C ATOM 610 CD GLU A 40 -9.606 -5.792 -9.063 1.00 0.00 C ATOM 611 OE1 GLU A 40 -9.120 -6.058 -10.152 1.00 0.00 O ATOM 612 OE2 GLU A 40 -10.333 -6.547 -8.440 1.00 0.00 O ATOM 0 H GLU A 40 -8.136 -1.780 -11.406 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.029 -4.021 -10.939 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.692 -4.124 -9.875 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.121 -2.688 -8.966 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.680 -4.566 -7.550 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -10.204 -3.936 -8.143 1.00 0.00 H new ATOM 619 N LYS A 41 -11.720 -2.576 -9.846 1.00 0.00 N ATOM 620 CA LYS A 41 -12.784 -1.709 -9.327 1.00 0.00 C ATOM 621 C LYS A 41 -13.129 -2.083 -7.889 1.00 0.00 C ATOM 622 O LYS A 41 -13.872 -3.030 -7.642 1.00 0.00 O ATOM 623 CB LYS A 41 -14.033 -1.836 -10.209 1.00 0.00 C ATOM 624 CG LYS A 41 -14.241 -3.301 -10.609 1.00 0.00 C ATOM 625 CD LYS A 41 -15.515 -3.425 -11.442 1.00 0.00 C ATOM 626 CE LYS A 41 -15.698 -4.881 -11.878 1.00 0.00 C ATOM 627 NZ LYS A 41 -16.219 -5.679 -10.731 1.00 0.00 N ATOM 0 H LYS A 41 -12.019 -3.529 -10.052 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.430 -0.678 -9.343 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.907 -1.469 -9.672 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.924 -1.218 -11.100 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -13.384 -3.658 -11.180 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.314 -3.926 -9.719 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -16.376 -3.097 -10.860 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -15.456 -2.777 -12.316 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -16.390 -4.936 -12.718 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -14.748 -5.292 -12.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -16.440 -6.643 -11.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -15.500 -5.719 -9.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -17.081 -5.231 -10.360 1.00 0.00 H new ATOM 641 N LEU A 42 -12.581 -1.332 -6.937 1.00 0.00 N ATOM 642 CA LEU A 42 -12.836 -1.591 -5.518 1.00 0.00 C ATOM 643 C LEU A 42 -13.666 -0.464 -4.924 1.00 0.00 C ATOM 644 O LEU A 42 -13.542 0.692 -5.330 1.00 0.00 O ATOM 645 CB LEU A 42 -11.512 -1.704 -4.766 1.00 0.00 C ATOM 646 CG LEU A 42 -10.601 -2.701 -5.490 1.00 0.00 C ATOM 647 CD1 LEU A 42 -9.283 -2.827 -4.730 1.00 0.00 C ATOM 648 CD2 LEU A 42 -11.284 -4.075 -5.579 1.00 0.00 C ATOM 0 H LEU A 42 -11.961 -0.543 -7.118 1.00 0.00 H new ATOM 0 HA LEU A 42 -13.386 -2.527 -5.423 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -11.029 -0.728 -4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.689 -2.033 -3.742 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.407 -2.340 -6.500 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.633 -3.536 -5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.794 -1.854 -4.685 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.479 -3.182 -3.718 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -10.627 -4.775 -6.095 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -11.490 -4.445 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.220 -3.981 -6.130 1.00 0.00 H new ATOM 660 N THR A 43 -14.523 -0.811 -3.970 1.00 0.00 N ATOM 661 CA THR A 43 -15.382 0.181 -3.336 1.00 0.00 C ATOM 662 C THR A 43 -14.607 0.953 -2.275 1.00 0.00 C ATOM 663 O THR A 43 -13.576 0.496 -1.783 1.00 0.00 O ATOM 664 CB THR A 43 -16.598 -0.510 -2.694 1.00 0.00 C ATOM 665 OG1 THR A 43 -16.975 -1.633 -3.481 1.00 0.00 O ATOM 666 CG2 THR A 43 -17.773 0.467 -2.602 1.00 0.00 C ATOM 0 H THR A 43 -14.641 -1.762 -3.622 1.00 0.00 H new ATOM 0 HA THR A 43 -15.727 0.880 -4.097 1.00 0.00 H new ATOM 0 HB THR A 43 -16.331 -0.838 -1.690 1.00 0.00 H new ATOM 0 HG1 THR A 43 -17.748 -2.075 -3.072 1.00 0.00 H new ATOM 0 HG21 THR A 43 -18.627 -0.033 -2.146 1.00 0.00 H new ATOM 0 HG22 THR A 43 -17.487 1.324 -1.992 1.00 0.00 H new ATOM 0 HG23 THR A 43 -18.043 0.807 -3.602 1.00 0.00 H new ATOM 674 N ASP A 44 -15.116 2.127 -1.933 1.00 0.00 N ATOM 675 CA ASP A 44 -14.470 2.966 -0.931 1.00 0.00 C ATOM 676 C ASP A 44 -14.189 2.159 0.332 1.00 0.00 C ATOM 677 O ASP A 44 -13.147 2.321 0.965 1.00 0.00 O ATOM 678 CB ASP A 44 -15.360 4.160 -0.586 1.00 0.00 C ATOM 679 CG ASP A 44 -15.435 5.117 -1.772 1.00 0.00 C ATOM 680 OD1 ASP A 44 -14.693 4.913 -2.720 1.00 0.00 O ATOM 681 OD2 ASP A 44 -16.232 6.039 -1.715 1.00 0.00 O ATOM 0 H ASP A 44 -15.969 2.520 -2.331 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.528 3.329 -1.342 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -16.360 3.815 -0.324 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -14.963 4.680 0.286 1.00 0.00 H new ATOM 686 N GLU A 45 -15.128 1.289 0.690 1.00 0.00 N ATOM 687 CA GLU A 45 -14.969 0.465 1.881 1.00 0.00 C ATOM 688 C GLU A 45 -13.617 -0.239 1.863 1.00 0.00 C ATOM 689 O GLU A 45 -12.901 -0.247 2.861 1.00 0.00 O ATOM 690 CB GLU A 45 -16.087 -0.581 1.942 1.00 0.00 C ATOM 691 CG GLU A 45 -17.429 0.117 2.167 1.00 0.00 C ATOM 692 CD GLU A 45 -18.557 -0.909 2.178 1.00 0.00 C ATOM 693 OE1 GLU A 45 -18.264 -2.083 2.023 1.00 0.00 O ATOM 694 OE2 GLU A 45 -19.696 -0.507 2.343 1.00 0.00 O ATOM 0 H GLU A 45 -15.997 1.138 0.178 1.00 0.00 H new ATOM 0 HA GLU A 45 -15.023 1.109 2.759 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -16.114 -1.154 1.015 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.894 -1.288 2.748 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -17.412 0.660 3.112 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -17.602 0.851 1.380 1.00 0.00 H new ATOM 701 N GLU A 46 -13.266 -0.822 0.723 1.00 0.00 N ATOM 702 CA GLU A 46 -11.992 -1.523 0.601 1.00 0.00 C ATOM 703 C GLU A 46 -10.822 -0.559 0.826 1.00 0.00 C ATOM 704 O GLU A 46 -9.860 -0.861 1.555 1.00 0.00 O ATOM 705 CB GLU A 46 -11.886 -2.153 -0.793 1.00 0.00 C ATOM 706 CG GLU A 46 -12.952 -3.241 -0.951 1.00 0.00 C ATOM 707 CD GLU A 46 -12.664 -4.400 -0.002 1.00 0.00 C ATOM 708 OE1 GLU A 46 -11.525 -4.531 0.413 1.00 0.00 O ATOM 709 OE2 GLU A 46 -13.588 -5.140 0.297 1.00 0.00 O ATOM 0 H GLU A 46 -13.838 -0.824 -0.122 1.00 0.00 H new ATOM 0 HA GLU A 46 -11.947 -2.304 1.360 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -12.017 -1.389 -1.559 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -10.893 -2.580 -0.935 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -13.939 -2.827 -0.743 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -12.967 -3.599 -1.980 1.00 0.00 H new ATOM 716 N VAL A 47 -10.915 0.612 0.210 1.00 0.00 N ATOM 717 CA VAL A 47 -9.870 1.611 0.351 1.00 0.00 C ATOM 718 C VAL A 47 -9.745 2.052 1.807 1.00 0.00 C ATOM 719 O VAL A 47 -8.648 2.108 2.348 1.00 0.00 O ATOM 720 CB VAL A 47 -10.176 2.821 -0.540 1.00 0.00 C ATOM 721 CG1 VAL A 47 -9.174 3.942 -0.253 1.00 0.00 C ATOM 722 CG2 VAL A 47 -10.069 2.419 -2.012 1.00 0.00 C ATOM 0 H VAL A 47 -11.695 0.890 -0.385 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.923 1.170 0.039 1.00 0.00 H new ATOM 0 HB VAL A 47 -11.187 3.170 -0.328 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.395 4.799 -0.888 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.248 4.237 0.794 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.164 3.589 -0.460 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.287 3.282 -2.642 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.060 2.064 -2.220 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -10.784 1.624 -2.225 1.00 0.00 H new ATOM 732 N GLU A 48 -10.872 2.366 2.436 1.00 0.00 N ATOM 733 CA GLU A 48 -10.857 2.806 3.817 1.00 0.00 C ATOM 734 C GLU A 48 -10.253 1.726 4.709 1.00 0.00 C ATOM 735 O GLU A 48 -9.414 2.014 5.561 1.00 0.00 O ATOM 736 CB GLU A 48 -12.288 3.114 4.266 1.00 0.00 C ATOM 737 CG GLU A 48 -12.260 3.706 5.665 1.00 0.00 C ATOM 738 CD GLU A 48 -13.672 4.082 6.108 1.00 0.00 C ATOM 739 OE1 GLU A 48 -14.612 3.627 5.477 1.00 0.00 O ATOM 740 OE2 GLU A 48 -13.793 4.823 7.070 1.00 0.00 O ATOM 0 H GLU A 48 -11.799 2.323 2.012 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.247 3.706 3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.756 3.813 3.573 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.888 2.204 4.256 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.832 2.987 6.363 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -11.619 4.588 5.682 1.00 0.00 H new ATOM 747 N GLN A 49 -10.675 0.481 4.501 1.00 0.00 N ATOM 748 CA GLN A 49 -10.155 -0.625 5.292 1.00 0.00 C ATOM 749 C GLN A 49 -8.629 -0.605 5.259 1.00 0.00 C ATOM 750 O GLN A 49 -7.964 -0.849 6.265 1.00 0.00 O ATOM 751 CB GLN A 49 -10.678 -1.953 4.724 1.00 0.00 C ATOM 752 CG GLN A 49 -12.144 -2.151 5.124 1.00 0.00 C ATOM 753 CD GLN A 49 -12.233 -2.527 6.595 1.00 0.00 C ATOM 754 OE1 GLN A 49 -11.508 -3.408 7.055 1.00 0.00 O ATOM 755 NE2 GLN A 49 -13.085 -1.909 7.365 1.00 0.00 N ATOM 0 H GLN A 49 -11.367 0.217 3.800 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.489 -0.524 6.325 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.585 -1.956 3.638 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.075 -2.781 5.098 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.707 -1.236 4.939 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -12.595 -2.932 4.512 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -13.684 -1.179 6.980 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -13.152 -2.156 8.352 1.00 0.00 H new ATOM 764 N MET A 50 -8.071 -0.299 4.104 1.00 0.00 N ATOM 765 CA MET A 50 -6.618 -0.228 3.985 1.00 0.00 C ATOM 766 C MET A 50 -6.067 0.970 4.759 1.00 0.00 C ATOM 767 O MET A 50 -5.019 0.885 5.402 1.00 0.00 O ATOM 768 CB MET A 50 -6.238 -0.097 2.516 1.00 0.00 C ATOM 769 CG MET A 50 -6.612 -1.390 1.768 1.00 0.00 C ATOM 770 SD MET A 50 -5.183 -2.495 1.756 1.00 0.00 S ATOM 771 CE MET A 50 -4.461 -1.930 0.200 1.00 0.00 C ATOM 0 H MET A 50 -8.585 -0.098 3.246 1.00 0.00 H new ATOM 0 HA MET A 50 -6.190 -1.139 4.403 1.00 0.00 H new ATOM 0 HB2 MET A 50 -6.753 0.754 2.071 1.00 0.00 H new ATOM 0 HB3 MET A 50 -5.169 0.093 2.422 1.00 0.00 H new ATOM 0 HG2 MET A 50 -7.459 -1.875 2.254 1.00 0.00 H new ATOM 0 HG3 MET A 50 -6.919 -1.160 0.748 1.00 0.00 H new ATOM 0 HE1 MET A 50 -3.505 -2.429 0.040 1.00 0.00 H new ATOM 0 HE2 MET A 50 -5.136 -2.168 -0.622 1.00 0.00 H new ATOM 0 HE3 MET A 50 -4.306 -0.852 0.241 1.00 0.00 H new ATOM 781 N ILE A 51 -6.783 2.091 4.683 1.00 0.00 N ATOM 782 CA ILE A 51 -6.355 3.310 5.373 1.00 0.00 C ATOM 783 C ILE A 51 -6.363 3.127 6.878 1.00 0.00 C ATOM 784 O ILE A 51 -5.396 3.462 7.555 1.00 0.00 O ATOM 785 CB ILE A 51 -7.282 4.475 5.005 1.00 0.00 C ATOM 786 CG1 ILE A 51 -7.303 4.673 3.469 1.00 0.00 C ATOM 787 CG2 ILE A 51 -6.802 5.758 5.702 1.00 0.00 C ATOM 788 CD1 ILE A 51 -6.170 5.594 3.024 1.00 0.00 C ATOM 0 H ILE A 51 -7.652 2.182 4.157 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.336 3.528 5.055 1.00 0.00 H new ATOM 0 HB ILE A 51 -8.294 4.248 5.339 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.209 3.707 2.972 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -8.261 5.095 3.166 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.463 6.584 5.439 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.816 5.612 6.782 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -5.786 5.989 5.380 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.206 5.718 1.942 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -6.281 6.566 3.504 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.213 5.157 3.308 1.00 0.00 H new ATOM 800 N LYS A 52 -7.460 2.602 7.399 1.00 0.00 N ATOM 801 CA LYS A 52 -7.584 2.395 8.838 1.00 0.00 C ATOM 802 C LYS A 52 -6.525 1.414 9.341 1.00 0.00 C ATOM 803 O LYS A 52 -5.902 1.624 10.385 1.00 0.00 O ATOM 804 CB LYS A 52 -9.006 1.866 9.166 1.00 0.00 C ATOM 805 CG LYS A 52 -9.046 0.330 9.141 1.00 0.00 C ATOM 806 CD LYS A 52 -10.466 -0.165 9.324 1.00 0.00 C ATOM 807 CE LYS A 52 -10.455 -1.692 9.237 1.00 0.00 C ATOM 808 NZ LYS A 52 -9.865 -2.257 10.485 1.00 0.00 N ATOM 0 H LYS A 52 -8.273 2.313 6.855 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.427 3.348 9.343 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.313 2.225 10.149 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.720 2.263 8.445 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -8.646 -0.035 8.195 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.410 -0.069 9.931 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -10.860 0.158 10.288 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -11.117 0.255 8.557 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -11.469 -2.066 9.100 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.877 -2.013 8.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.333 -3.157 10.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.848 -2.422 10.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.002 -1.586 11.268 1.00 0.00 H new ATOM 822 N GLU A 53 -6.348 0.327 8.597 1.00 0.00 N ATOM 823 CA GLU A 53 -5.391 -0.698 8.984 1.00 0.00 C ATOM 824 C GLU A 53 -3.996 -0.113 9.071 1.00 0.00 C ATOM 825 O GLU A 53 -3.282 -0.323 10.052 1.00 0.00 O ATOM 826 CB GLU A 53 -5.412 -1.842 7.966 1.00 0.00 C ATOM 827 CG GLU A 53 -6.658 -2.698 8.164 1.00 0.00 C ATOM 828 CD GLU A 53 -6.537 -3.505 9.454 1.00 0.00 C ATOM 829 OE1 GLU A 53 -5.546 -4.199 9.605 1.00 0.00 O ATOM 830 OE2 GLU A 53 -7.438 -3.417 10.272 1.00 0.00 O ATOM 0 H GLU A 53 -6.851 0.136 7.730 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.671 -1.084 9.964 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.396 -1.438 6.954 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.518 -2.456 8.079 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.543 -2.063 8.204 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.786 -3.370 7.315 1.00 0.00 H new ATOM 837 N ALA A 54 -3.612 0.618 8.040 1.00 0.00 N ATOM 838 CA ALA A 54 -2.294 1.233 8.012 1.00 0.00 C ATOM 839 C ALA A 54 -2.179 2.369 9.022 1.00 0.00 C ATOM 840 O ALA A 54 -1.156 2.510 9.694 1.00 0.00 O ATOM 841 CB ALA A 54 -1.991 1.760 6.607 1.00 0.00 C ATOM 0 H ALA A 54 -4.187 0.800 7.217 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.567 0.467 8.283 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.002 2.219 6.596 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.016 0.935 5.896 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.739 2.503 6.328 1.00 0.00 H new ATOM 847 N ASP A 55 -3.225 3.177 9.119 1.00 0.00 N ATOM 848 CA ASP A 55 -3.228 4.300 10.040 1.00 0.00 C ATOM 849 C ASP A 55 -3.391 3.813 11.469 1.00 0.00 C ATOM 850 O ASP A 55 -4.412 3.229 11.827 1.00 0.00 O ATOM 851 CB ASP A 55 -4.376 5.255 9.698 1.00 0.00 C ATOM 852 CG ASP A 55 -4.025 6.071 8.462 1.00 0.00 C ATOM 853 OD1 ASP A 55 -4.312 5.609 7.375 1.00 0.00 O ATOM 854 OD2 ASP A 55 -3.466 7.142 8.625 1.00 0.00 O ATOM 0 H ASP A 55 -4.080 3.075 8.572 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.277 4.824 9.947 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.291 4.689 9.522 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.570 5.920 10.540 1.00 0.00 H new ATOM 859 N LEU A 56 -2.372 4.062 12.279 1.00 0.00 N ATOM 860 CA LEU A 56 -2.390 3.656 13.684 1.00 0.00 C ATOM 861 C LEU A 56 -2.938 4.790 14.551 1.00 0.00 C ATOM 862 O LEU A 56 -3.230 4.592 15.730 1.00 0.00 O ATOM 863 CB LEU A 56 -0.963 3.283 14.144 1.00 0.00 C ATOM 864 CG LEU A 56 0.072 4.079 13.338 1.00 0.00 C ATOM 865 CD1 LEU A 56 -0.182 5.590 13.501 1.00 0.00 C ATOM 866 CD2 LEU A 56 1.471 3.732 13.848 1.00 0.00 C ATOM 0 H LEU A 56 -1.520 4.543 11.991 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.037 2.785 13.791 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.848 3.493 15.207 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.797 2.214 14.010 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.011 3.822 12.282 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.557 6.147 12.926 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.181 5.832 13.139 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.102 5.861 14.554 1.00 0.00 H new ATOM 0 HD21 LEU A 56 2.214 4.293 13.281 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.548 3.991 14.904 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.649 2.664 13.723 1.00 0.00 H new ATOM 878 N ASP A 57 -3.075 5.979 13.960 1.00 0.00 N ATOM 879 CA ASP A 57 -3.589 7.145 14.682 1.00 0.00 C ATOM 880 C ASP A 57 -4.889 7.630 14.054 1.00 0.00 C ATOM 881 O ASP A 57 -5.399 8.694 14.403 1.00 0.00 O ATOM 882 CB ASP A 57 -2.554 8.273 14.657 1.00 0.00 C ATOM 883 CG ASP A 57 -2.131 8.573 13.222 1.00 0.00 C ATOM 884 OD1 ASP A 57 -2.365 7.736 12.365 1.00 0.00 O ATOM 885 OD2 ASP A 57 -1.573 9.635 13.002 1.00 0.00 O ATOM 0 H ASP A 57 -2.838 6.160 12.985 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.783 6.855 15.715 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.972 9.169 15.115 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.683 7.990 15.248 1.00 0.00 H new ATOM 890 N GLY A 58 -5.422 6.837 13.128 1.00 0.00 N ATOM 891 CA GLY A 58 -6.669 7.193 12.462 1.00 0.00 C ATOM 892 C GLY A 58 -6.651 8.652 12.017 1.00 0.00 C ATOM 893 O GLY A 58 -7.583 9.405 12.301 1.00 0.00 O ATOM 0 H GLY A 58 -5.014 5.953 12.825 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.822 6.547 11.598 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.508 7.025 13.138 1.00 0.00 H new ATOM 897 N ASP A 59 -5.585 9.049 11.320 1.00 0.00 N ATOM 898 CA ASP A 59 -5.449 10.421 10.837 1.00 0.00 C ATOM 899 C ASP A 59 -5.721 10.490 9.339 1.00 0.00 C ATOM 900 O ASP A 59 -5.590 11.548 8.724 1.00 0.00 O ATOM 901 CB ASP A 59 -4.040 10.936 11.131 1.00 0.00 C ATOM 902 CG ASP A 59 -2.995 9.974 10.565 1.00 0.00 C ATOM 903 OD1 ASP A 59 -3.347 8.840 10.278 1.00 0.00 O ATOM 904 OD2 ASP A 59 -1.855 10.387 10.434 1.00 0.00 O ATOM 0 H ASP A 59 -4.804 8.439 11.078 1.00 0.00 H new ATOM 0 HA ASP A 59 -6.178 11.046 11.353 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.908 11.925 10.693 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.901 11.042 12.207 1.00 0.00 H new ATOM 909 N GLY A 60 -6.102 9.357 8.759 1.00 0.00 N ATOM 910 CA GLY A 60 -6.396 9.302 7.334 1.00 0.00 C ATOM 911 C GLY A 60 -5.146 9.602 6.516 1.00 0.00 C ATOM 912 O GLY A 60 -5.231 9.873 5.319 1.00 0.00 O ATOM 0 H GLY A 60 -6.214 8.470 9.251 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -6.779 8.315 7.074 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.178 10.022 7.091 1.00 0.00 H new ATOM 916 N GLN A 61 -3.983 9.554 7.171 1.00 0.00 N ATOM 917 CA GLN A 61 -2.710 9.825 6.499 1.00 0.00 C ATOM 918 C GLN A 61 -1.722 8.694 6.731 1.00 0.00 C ATOM 919 O GLN A 61 -1.156 8.564 7.820 1.00 0.00 O ATOM 920 CB GLN A 61 -2.116 11.134 7.030 1.00 0.00 C ATOM 921 CG GLN A 61 -2.942 12.304 6.517 1.00 0.00 C ATOM 922 CD GLN A 61 -2.446 13.612 7.129 1.00 0.00 C ATOM 923 OE1 GLN A 61 -2.064 13.644 8.299 1.00 0.00 O ATOM 924 NE2 GLN A 61 -2.425 14.700 6.404 1.00 0.00 N ATOM 0 H GLN A 61 -3.897 9.331 8.163 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.899 9.909 5.429 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.110 11.128 8.120 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -1.080 11.235 6.706 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -2.876 12.355 5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.992 12.153 6.766 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -2.742 14.673 5.435 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -2.092 15.576 6.808 1.00 0.00 H new ATOM 933 N VAL A 62 -1.512 7.875 5.702 1.00 0.00 N ATOM 934 CA VAL A 62 -0.582 6.765 5.820 1.00 0.00 C ATOM 935 C VAL A 62 0.840 7.269 5.614 1.00 0.00 C ATOM 936 O VAL A 62 1.159 7.827 4.558 1.00 0.00 O ATOM 937 CB VAL A 62 -0.903 5.701 4.772 1.00 0.00 C ATOM 938 CG1 VAL A 62 -0.138 4.412 5.078 1.00 0.00 C ATOM 939 CG2 VAL A 62 -2.407 5.419 4.774 1.00 0.00 C ATOM 0 H VAL A 62 -1.967 7.960 4.793 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.674 6.326 6.814 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.601 6.066 3.790 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.375 3.661 4.324 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.933 4.613 5.066 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.427 4.042 6.062 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.636 4.660 4.026 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.709 5.061 5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -2.949 6.335 4.539 1.00 0.00 H new ATOM 949 N ASN A 63 1.682 7.075 6.628 1.00 0.00 N ATOM 950 CA ASN A 63 3.072 7.518 6.564 1.00 0.00 C ATOM 951 C ASN A 63 3.946 6.456 5.905 1.00 0.00 C ATOM 952 O ASN A 63 3.567 5.287 5.822 1.00 0.00 O ATOM 953 CB ASN A 63 3.586 7.803 7.976 1.00 0.00 C ATOM 954 CG ASN A 63 2.749 8.891 8.633 1.00 0.00 C ATOM 955 OD1 ASN A 63 1.614 9.237 8.097 1.00 0.00 O flip ATOM 956 ND2 ASN A 63 3.138 9.435 9.666 1.00 0.00 N flip ATOM 0 H ASN A 63 1.426 6.615 7.502 1.00 0.00 H new ATOM 0 HA ASN A 63 3.120 8.428 5.966 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.547 6.893 8.575 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.630 8.113 7.935 1.00 0.00 H new ATOM 0 HD21 ASN A 63 4.028 9.161 10.083 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.571 10.160 10.105 1.00 0.00 H new ATOM 963 N TYR A 64 5.113 6.874 5.428 1.00 0.00 N ATOM 964 CA TYR A 64 6.025 5.954 4.762 1.00 0.00 C ATOM 965 C TYR A 64 6.291 4.730 5.639 1.00 0.00 C ATOM 966 O TYR A 64 6.240 3.596 5.162 1.00 0.00 O ATOM 967 CB TYR A 64 7.353 6.663 4.471 1.00 0.00 C ATOM 968 CG TYR A 64 8.345 5.672 3.906 1.00 0.00 C ATOM 969 CD1 TYR A 64 9.179 4.951 4.769 1.00 0.00 C ATOM 970 CD2 TYR A 64 8.427 5.470 2.525 1.00 0.00 C ATOM 971 CE1 TYR A 64 10.095 4.029 4.251 1.00 0.00 C ATOM 972 CE2 TYR A 64 9.343 4.548 2.005 1.00 0.00 C ATOM 973 CZ TYR A 64 10.177 3.827 2.867 1.00 0.00 C ATOM 974 OH TYR A 64 11.079 2.916 2.356 1.00 0.00 O ATOM 0 H TYR A 64 5.447 7.836 5.489 1.00 0.00 H new ATOM 0 HA TYR A 64 5.566 5.628 3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.195 7.477 3.764 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.748 7.107 5.385 1.00 0.00 H new ATOM 0 HD1 TYR A 64 9.115 5.107 5.836 1.00 0.00 H new ATOM 0 HD2 TYR A 64 7.783 6.026 1.859 1.00 0.00 H new ATOM 0 HE1 TYR A 64 10.738 3.474 4.917 1.00 0.00 H new ATOM 0 HE2 TYR A 64 9.406 4.393 0.938 1.00 0.00 H new ATOM 0 HH TYR A 64 11.007 2.897 1.379 1.00 0.00 H new ATOM 984 N GLU A 65 6.575 4.963 6.911 1.00 0.00 N ATOM 985 CA GLU A 65 6.850 3.864 7.833 1.00 0.00 C ATOM 986 C GLU A 65 5.641 2.931 7.919 1.00 0.00 C ATOM 987 O GLU A 65 5.785 1.704 7.923 1.00 0.00 O ATOM 988 CB GLU A 65 7.177 4.432 9.229 1.00 0.00 C ATOM 989 CG GLU A 65 6.336 5.704 9.480 1.00 0.00 C ATOM 990 CD GLU A 65 7.082 6.944 8.990 1.00 0.00 C ATOM 991 OE1 GLU A 65 7.745 6.850 7.971 1.00 0.00 O ATOM 992 OE2 GLU A 65 6.967 7.974 9.637 1.00 0.00 O ATOM 0 H GLU A 65 6.622 5.892 7.329 1.00 0.00 H new ATOM 0 HA GLU A 65 7.704 3.295 7.465 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.965 3.686 9.995 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.239 4.666 9.298 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.379 5.621 8.966 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.119 5.800 10.544 1.00 0.00 H new ATOM 999 N GLU A 66 4.450 3.523 7.982 1.00 0.00 N ATOM 1000 CA GLU A 66 3.230 2.738 8.066 1.00 0.00 C ATOM 1001 C GLU A 66 3.061 1.889 6.810 1.00 0.00 C ATOM 1002 O GLU A 66 2.635 0.737 6.873 1.00 0.00 O ATOM 1003 CB GLU A 66 2.017 3.664 8.239 1.00 0.00 C ATOM 1004 CG GLU A 66 2.044 4.307 9.633 1.00 0.00 C ATOM 1005 CD GLU A 66 0.902 5.318 9.772 1.00 0.00 C ATOM 1006 OE1 GLU A 66 0.184 5.511 8.807 1.00 0.00 O ATOM 1007 OE2 GLU A 66 0.760 5.883 10.847 1.00 0.00 O ATOM 0 H GLU A 66 4.309 4.533 7.976 1.00 0.00 H new ATOM 0 HA GLU A 66 3.299 2.078 8.931 1.00 0.00 H new ATOM 0 HB2 GLU A 66 2.027 4.438 7.472 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.095 3.098 8.108 1.00 0.00 H new ATOM 0 HG2 GLU A 66 1.952 3.537 10.399 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.001 4.804 9.794 1.00 0.00 H new ATOM 1014 N PHE A 67 3.410 2.460 5.668 1.00 0.00 N ATOM 1015 CA PHE A 67 3.302 1.736 4.408 1.00 0.00 C ATOM 1016 C PHE A 67 4.232 0.524 4.396 1.00 0.00 C ATOM 1017 O PHE A 67 3.830 -0.575 4.019 1.00 0.00 O ATOM 1018 CB PHE A 67 3.646 2.661 3.245 1.00 0.00 C ATOM 1019 CG PHE A 67 3.386 1.948 1.941 1.00 0.00 C ATOM 1020 CD1 PHE A 67 2.107 1.974 1.374 1.00 0.00 C ATOM 1021 CD2 PHE A 67 4.424 1.264 1.298 1.00 0.00 C ATOM 1022 CE1 PHE A 67 1.865 1.316 0.162 1.00 0.00 C ATOM 1023 CE2 PHE A 67 4.183 0.605 0.086 1.00 0.00 C ATOM 1024 CZ PHE A 67 2.903 0.631 -0.481 1.00 0.00 C ATOM 0 H PHE A 67 3.767 3.412 5.585 1.00 0.00 H new ATOM 0 HA PHE A 67 2.275 1.386 4.301 1.00 0.00 H new ATOM 0 HB2 PHE A 67 3.047 3.570 3.300 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.691 2.964 3.304 1.00 0.00 H new ATOM 0 HD1 PHE A 67 1.307 2.502 1.871 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.411 1.244 1.736 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.878 1.337 -0.277 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.984 0.077 -0.411 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.716 0.122 -1.415 1.00 0.00 H new ATOM 1034 N VAL A 68 5.480 0.741 4.802 1.00 0.00 N ATOM 1035 CA VAL A 68 6.466 -0.336 4.823 1.00 0.00 C ATOM 1036 C VAL A 68 6.016 -1.469 5.737 1.00 0.00 C ATOM 1037 O VAL A 68 5.685 -2.568 5.277 1.00 0.00 O ATOM 1038 CB VAL A 68 7.816 0.201 5.309 1.00 0.00 C ATOM 1039 CG1 VAL A 68 8.800 -0.960 5.485 1.00 0.00 C ATOM 1040 CG2 VAL A 68 8.373 1.189 4.281 1.00 0.00 C ATOM 0 H VAL A 68 5.831 1.645 5.119 1.00 0.00 H new ATOM 0 HA VAL A 68 6.566 -0.723 3.809 1.00 0.00 H new ATOM 0 HB VAL A 68 7.679 0.707 6.265 1.00 0.00 H new ATOM 0 HG11 VAL A 68 9.759 -0.575 5.831 1.00 0.00 H new ATOM 0 HG12 VAL A 68 8.406 -1.663 6.219 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.936 -1.469 4.531 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.333 1.571 4.627 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.507 0.683 3.325 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.676 2.018 4.158 1.00 0.00 H new ATOM 1050 N LYS A 69 6.012 -1.201 7.038 1.00 0.00 N ATOM 1051 CA LYS A 69 5.610 -2.215 8.006 1.00 0.00 C ATOM 1052 C LYS A 69 4.376 -2.964 7.508 1.00 0.00 C ATOM 1053 O LYS A 69 4.273 -4.182 7.651 1.00 0.00 O ATOM 1054 CB LYS A 69 5.320 -1.549 9.369 1.00 0.00 C ATOM 1055 CG LYS A 69 3.881 -1.006 9.412 1.00 0.00 C ATOM 1056 CD LYS A 69 3.669 -0.196 10.678 1.00 0.00 C ATOM 1057 CE LYS A 69 2.177 0.108 10.821 1.00 0.00 C ATOM 1058 NZ LYS A 69 1.960 0.943 12.029 1.00 0.00 N ATOM 0 H LYS A 69 6.278 -0.303 7.443 1.00 0.00 H new ATOM 0 HA LYS A 69 6.422 -2.932 8.127 1.00 0.00 H new ATOM 0 HB2 LYS A 69 5.465 -2.272 10.171 1.00 0.00 H new ATOM 0 HB3 LYS A 69 6.026 -0.737 9.540 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.692 -0.384 8.537 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.171 -1.832 9.376 1.00 0.00 H new ATOM 0 HD2 LYS A 69 4.027 -0.750 11.546 1.00 0.00 H new ATOM 0 HD3 LYS A 69 4.241 0.731 10.634 1.00 0.00 H new ATOM 0 HE2 LYS A 69 1.814 0.629 9.935 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.611 -0.820 10.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 0.943 1.123 12.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 2.324 0.444 12.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.461 1.848 11.920 1.00 0.00 H new ATOM 1072 N MET A 70 3.433 -2.219 6.930 1.00 0.00 N ATOM 1073 CA MET A 70 2.215 -2.823 6.428 1.00 0.00 C ATOM 1074 C MET A 70 2.503 -3.776 5.296 1.00 0.00 C ATOM 1075 O MET A 70 1.949 -4.864 5.271 1.00 0.00 O ATOM 1076 CB MET A 70 1.256 -1.726 5.956 1.00 0.00 C ATOM 1077 CG MET A 70 0.507 -1.121 7.144 1.00 0.00 C ATOM 1078 SD MET A 70 -0.597 -2.354 7.890 1.00 0.00 S ATOM 1079 CE MET A 70 -1.673 -2.606 6.460 1.00 0.00 C ATOM 0 H MET A 70 3.494 -1.209 6.802 1.00 0.00 H new ATOM 0 HA MET A 70 1.755 -3.391 7.237 1.00 0.00 H new ATOM 0 HB2 MET A 70 1.813 -0.947 5.435 1.00 0.00 H new ATOM 0 HB3 MET A 70 0.544 -2.140 5.242 1.00 0.00 H new ATOM 0 HG2 MET A 70 1.219 -0.764 7.888 1.00 0.00 H new ATOM 0 HG3 MET A 70 -0.071 -0.257 6.816 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.648 -2.959 6.796 1.00 0.00 H new ATOM 0 HE2 MET A 70 -1.793 -1.664 5.925 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.228 -3.347 5.796 1.00 0.00 H new ATOM 1089 N MET A 71 3.366 -3.362 4.378 1.00 0.00 N ATOM 1090 CA MET A 71 3.725 -4.194 3.236 1.00 0.00 C ATOM 1091 C MET A 71 4.329 -5.492 3.728 1.00 0.00 C ATOM 1092 O MET A 71 4.252 -6.501 3.047 1.00 0.00 O ATOM 1093 CB MET A 71 4.720 -3.445 2.342 1.00 0.00 C ATOM 1094 CG MET A 71 3.972 -2.429 1.469 1.00 0.00 C ATOM 1095 SD MET A 71 2.970 -3.296 0.233 1.00 0.00 S ATOM 1096 CE MET A 71 4.287 -3.604 -0.977 1.00 0.00 C ATOM 0 H MET A 71 3.831 -2.454 4.401 1.00 0.00 H new ATOM 0 HA MET A 71 2.833 -4.419 2.652 1.00 0.00 H new ATOM 0 HB2 MET A 71 5.462 -2.934 2.956 1.00 0.00 H new ATOM 0 HB3 MET A 71 5.260 -4.152 1.712 1.00 0.00 H new ATOM 0 HG2 MET A 71 3.334 -1.802 2.092 1.00 0.00 H new ATOM 0 HG3 MET A 71 4.684 -1.768 0.974 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.848 -3.959 -1.910 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.835 -2.680 -1.162 1.00 0.00 H new ATOM 0 HE3 MET A 71 4.970 -4.359 -0.587 1.00 0.00 H new ATOM 1106 N MET A 72 4.934 -5.464 4.904 1.00 0.00 N ATOM 1107 CA MET A 72 5.528 -6.679 5.456 1.00 0.00 C ATOM 1108 C MET A 72 4.450 -7.574 6.074 1.00 0.00 C ATOM 1109 O MET A 72 4.380 -8.772 5.793 1.00 0.00 O ATOM 1110 CB MET A 72 6.553 -6.318 6.519 1.00 0.00 C ATOM 1111 CG MET A 72 7.754 -5.663 5.847 1.00 0.00 C ATOM 1112 SD MET A 72 8.979 -5.228 7.104 1.00 0.00 S ATOM 1113 CE MET A 72 10.088 -4.291 6.025 1.00 0.00 C ATOM 0 H MET A 72 5.028 -4.633 5.488 1.00 0.00 H new ATOM 0 HA MET A 72 6.016 -7.221 4.646 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.114 -5.639 7.250 1.00 0.00 H new ATOM 0 HB3 MET A 72 6.865 -7.211 7.060 1.00 0.00 H new ATOM 0 HG2 MET A 72 8.192 -6.343 5.116 1.00 0.00 H new ATOM 0 HG3 MET A 72 7.440 -4.771 5.305 1.00 0.00 H new ATOM 0 HE1 MET A 72 11.058 -4.786 5.982 1.00 0.00 H new ATOM 0 HE2 MET A 72 9.663 -4.239 5.023 1.00 0.00 H new ATOM 0 HE3 MET A 72 10.213 -3.282 6.419 1.00 0.00 H new ATOM 1123 N THR A 73 3.615 -6.981 6.927 1.00 0.00 N ATOM 1124 CA THR A 73 2.544 -7.723 7.595 1.00 0.00 C ATOM 1125 C THR A 73 1.767 -8.572 6.597 1.00 0.00 C ATOM 1126 O THR A 73 1.261 -9.641 6.933 1.00 0.00 O ATOM 1127 CB THR A 73 1.582 -6.753 8.281 1.00 0.00 C ATOM 1128 OG1 THR A 73 2.322 -5.798 9.027 1.00 0.00 O ATOM 1129 CG2 THR A 73 0.655 -7.529 9.218 1.00 0.00 C ATOM 0 H THR A 73 3.659 -5.992 7.172 1.00 0.00 H new ATOM 0 HA THR A 73 3.001 -8.377 8.337 1.00 0.00 H new ATOM 0 HB THR A 73 0.986 -6.239 7.527 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.705 -5.176 9.465 1.00 0.00 H new ATOM 0 HG21 THR A 73 -0.031 -6.837 9.707 1.00 0.00 H new ATOM 0 HG22 THR A 73 0.085 -8.259 8.643 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.249 -8.045 9.972 1.00 0.00 H new ATOM 1137 N VAL A 74 1.676 -8.084 5.367 1.00 0.00 N ATOM 1138 CA VAL A 74 0.951 -8.811 4.318 1.00 0.00 C ATOM 1139 C VAL A 74 1.469 -10.250 4.203 1.00 0.00 C ATOM 1140 O VAL A 74 0.747 -11.148 3.772 1.00 0.00 O ATOM 1141 CB VAL A 74 1.122 -8.088 2.968 1.00 0.00 C ATOM 1142 CG1 VAL A 74 0.984 -6.597 3.187 1.00 0.00 C ATOM 1143 CG2 VAL A 74 2.502 -8.415 2.370 1.00 0.00 C ATOM 0 H VAL A 74 2.087 -7.200 5.067 1.00 0.00 H new ATOM 0 HA VAL A 74 -0.106 -8.840 4.583 1.00 0.00 H new ATOM 0 HB VAL A 74 0.355 -8.423 2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 74 1.104 -6.077 2.237 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -0.002 -6.379 3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 74 1.751 -6.259 3.884 1.00 0.00 H new ATOM 0 HG21 VAL A 74 2.616 -7.901 1.416 1.00 0.00 H new ATOM 0 HG22 VAL A 74 3.283 -8.086 3.055 1.00 0.00 H new ATOM 0 HG23 VAL A 74 2.586 -9.491 2.215 1.00 0.00 H new ATOM 1205 N GLY A 80 -4.398 -7.654 5.680 1.00 0.00 N ATOM 1206 CA GLY A 80 -5.812 -7.391 5.403 1.00 0.00 C ATOM 1207 C GLY A 80 -6.215 -7.998 4.068 1.00 0.00 C ATOM 1208 O GLY A 80 -5.489 -8.818 3.507 1.00 0.00 O ATOM 0 HA2 GLY A 80 -6.428 -7.808 6.200 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -5.992 -6.316 5.390 1.00 0.00 H new ATOM 1212 N ASN A 81 -7.377 -7.591 3.563 1.00 0.00 N ATOM 1213 CA ASN A 81 -7.871 -8.097 2.286 1.00 0.00 C ATOM 1214 C ASN A 81 -7.428 -7.185 1.142 1.00 0.00 C ATOM 1215 O ASN A 81 -7.135 -7.652 0.036 1.00 0.00 O ATOM 1216 CB ASN A 81 -9.402 -8.172 2.321 1.00 0.00 C ATOM 1217 CG ASN A 81 -9.985 -6.812 2.696 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -9.818 -5.841 1.960 1.00 0.00 O ATOM 1219 ND2 ASN A 81 -10.665 -6.687 3.804 1.00 0.00 N ATOM 0 H ASN A 81 -7.992 -6.915 4.017 1.00 0.00 H new ATOM 0 HA ASN A 81 -7.459 -9.092 2.120 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -9.781 -8.483 1.347 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -9.721 -8.924 3.042 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -11.059 -5.782 4.061 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -10.802 -7.494 4.412 1.00 0.00 H new ATOM 1226 N GLY A 82 -7.343 -5.886 1.419 1.00 0.00 N ATOM 1227 CA GLY A 82 -6.914 -4.935 0.404 1.00 0.00 C ATOM 1228 C GLY A 82 -5.404 -5.000 0.178 1.00 0.00 C ATOM 1229 O GLY A 82 -4.931 -4.973 -0.961 1.00 0.00 O ATOM 0 H GLY A 82 -7.563 -5.474 2.326 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -7.432 -5.142 -0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -7.194 -3.926 0.707 1.00 0.00 H new ATOM 1233 N TRP A 83 -4.652 -5.077 1.271 1.00 0.00 N ATOM 1234 CA TRP A 83 -3.201 -5.128 1.181 1.00 0.00 C ATOM 1235 C TRP A 83 -2.768 -6.438 0.541 1.00 0.00 C ATOM 1236 O TRP A 83 -1.942 -6.451 -0.373 1.00 0.00 O ATOM 1237 CB TRP A 83 -2.586 -4.982 2.582 1.00 0.00 C ATOM 1238 CG TRP A 83 -2.694 -3.560 3.034 1.00 0.00 C ATOM 1239 CD1 TRP A 83 -3.477 -3.120 4.051 1.00 0.00 C ATOM 1240 CD2 TRP A 83 -2.012 -2.384 2.506 1.00 0.00 C ATOM 1241 NE1 TRP A 83 -3.322 -1.752 4.173 1.00 0.00 N ATOM 1242 CE2 TRP A 83 -2.426 -1.253 3.249 1.00 0.00 C ATOM 1243 CE3 TRP A 83 -1.082 -2.193 1.468 1.00 0.00 C ATOM 1244 CZ2 TRP A 83 -1.934 0.023 2.968 1.00 0.00 C ATOM 1245 CZ3 TRP A 83 -0.586 -0.909 1.185 1.00 0.00 C ATOM 1246 CH2 TRP A 83 -1.012 0.195 1.934 1.00 0.00 C ATOM 0 H TRP A 83 -5.021 -5.105 2.221 1.00 0.00 H new ATOM 0 HA TRP A 83 -2.849 -4.305 0.559 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.100 -5.637 3.285 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.541 -5.290 2.565 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -4.116 -3.737 4.664 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -3.810 -1.180 4.862 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -0.747 -3.038 0.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.265 0.872 3.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 0.127 -0.773 0.386 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.627 1.179 1.712 1.00 0.00 H new ATOM 1257 N SER A 84 -3.343 -7.535 1.018 1.00 0.00 N ATOM 1258 CA SER A 84 -3.022 -8.845 0.480 1.00 0.00 C ATOM 1259 C SER A 84 -3.383 -8.901 -0.997 1.00 0.00 C ATOM 1260 O SER A 84 -2.687 -9.531 -1.794 1.00 0.00 O ATOM 1261 CB SER A 84 -3.782 -9.931 1.245 1.00 0.00 C ATOM 1262 OG SER A 84 -3.772 -11.135 0.488 1.00 0.00 O ATOM 0 H SER A 84 -4.030 -7.541 1.772 1.00 0.00 H new ATOM 0 HA SER A 84 -1.952 -9.020 0.592 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.321 -10.096 2.219 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.808 -9.612 1.429 1.00 0.00 H new ATOM 0 HG SER A 84 -4.257 -11.833 0.977 1.00 0.00 H new ATOM 1268 N ARG A 85 -4.462 -8.213 -1.358 1.00 0.00 N ATOM 1269 CA ARG A 85 -4.893 -8.179 -2.754 1.00 0.00 C ATOM 1270 C ARG A 85 -3.867 -7.462 -3.616 1.00 0.00 C ATOM 1271 O ARG A 85 -3.560 -7.902 -4.724 1.00 0.00 O ATOM 1272 CB ARG A 85 -6.253 -7.483 -2.869 1.00 0.00 C ATOM 1273 CG ARG A 85 -6.730 -7.474 -4.328 1.00 0.00 C ATOM 1274 CD ARG A 85 -6.895 -8.915 -4.834 1.00 0.00 C ATOM 1275 NE ARG A 85 -7.897 -8.964 -5.884 1.00 0.00 N ATOM 1276 CZ ARG A 85 -8.115 -10.081 -6.563 1.00 0.00 C ATOM 1277 NH1 ARG A 85 -7.423 -11.155 -6.292 1.00 0.00 N ATOM 1278 NH2 ARG A 85 -9.022 -10.107 -7.496 1.00 0.00 N ATOM 0 H ARG A 85 -5.047 -7.679 -0.716 1.00 0.00 H new ATOM 0 HA ARG A 85 -4.987 -9.205 -3.110 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -6.984 -7.995 -2.244 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -6.178 -6.461 -2.498 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -7.678 -6.941 -4.406 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -6.012 -6.941 -4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -5.943 -9.287 -5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -7.188 -9.566 -4.011 1.00 0.00 H new ATOM 0 HE ARG A 85 -8.440 -8.128 -6.102 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -6.715 -11.134 -5.558 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -7.591 -12.015 -6.814 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -9.564 -9.268 -7.704 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -9.191 -10.966 -8.019 1.00 0.00 H new ATOM 1292 N LEU A 86 -3.340 -6.362 -3.112 1.00 0.00 N ATOM 1293 CA LEU A 86 -2.348 -5.602 -3.859 1.00 0.00 C ATOM 1294 C LEU A 86 -1.045 -6.382 -3.956 1.00 0.00 C ATOM 1295 O LEU A 86 -0.376 -6.377 -4.989 1.00 0.00 O ATOM 1296 CB LEU A 86 -2.105 -4.253 -3.175 1.00 0.00 C ATOM 1297 CG LEU A 86 -1.143 -3.401 -4.020 1.00 0.00 C ATOM 1298 CD1 LEU A 86 -1.814 -3.007 -5.358 1.00 0.00 C ATOM 1299 CD2 LEU A 86 -0.767 -2.136 -3.240 1.00 0.00 C ATOM 0 H LEU A 86 -3.577 -5.975 -2.198 1.00 0.00 H new ATOM 0 HA LEU A 86 -2.723 -5.429 -4.867 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.051 -3.727 -3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -1.687 -4.410 -2.181 1.00 0.00 H new ATOM 0 HG LEU A 86 -0.245 -3.981 -4.234 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -1.123 -2.404 -5.948 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -2.075 -3.908 -5.914 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -2.717 -2.431 -5.156 1.00 0.00 H new ATOM 0 HD21 LEU A 86 -0.085 -1.530 -3.836 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -1.667 -1.561 -3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 86 -0.281 -2.416 -2.305 1.00 0.00 H new ATOM 1311 N ARG A 87 -0.682 -7.038 -2.865 1.00 0.00 N ATOM 1312 CA ARG A 87 0.550 -7.810 -2.825 1.00 0.00 C ATOM 1313 C ARG A 87 0.365 -9.144 -3.536 1.00 0.00 C ATOM 1314 O ARG A 87 1.339 -9.832 -3.849 1.00 0.00 O ATOM 1315 CB ARG A 87 0.987 -8.039 -1.364 1.00 0.00 C ATOM 1316 CG ARG A 87 2.517 -8.197 -1.299 1.00 0.00 C ATOM 1317 CD ARG A 87 3.201 -6.807 -1.340 1.00 0.00 C ATOM 1318 NE ARG A 87 4.330 -6.836 -2.259 1.00 0.00 N ATOM 1319 CZ ARG A 87 5.517 -7.283 -1.874 1.00 0.00 C ATOM 1320 NH1 ARG A 87 5.681 -7.722 -0.655 1.00 0.00 N ATOM 1321 NH2 ARG A 87 6.515 -7.283 -2.713 1.00 0.00 N ATOM 0 H ARG A 87 -1.220 -7.052 -1.999 1.00 0.00 H new ATOM 0 HA ARG A 87 1.329 -7.249 -3.340 1.00 0.00 H new ATOM 0 HB2 ARG A 87 0.672 -7.200 -0.744 1.00 0.00 H new ATOM 0 HB3 ARG A 87 0.502 -8.930 -0.965 1.00 0.00 H new ATOM 0 HG2 ARG A 87 2.797 -8.721 -0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 87 2.863 -8.805 -2.135 1.00 0.00 H new ATOM 0 HD2 ARG A 87 2.484 -6.049 -1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 87 3.541 -6.530 -0.342 1.00 0.00 H new ATOM 0 HE ARG A 87 4.205 -6.506 -3.216 1.00 0.00 H new ATOM 0 HH11 ARG A 87 4.897 -7.720 -0.003 1.00 0.00 H new ATOM 0 HH12 ARG A 87 6.593 -8.067 -0.355 1.00 0.00 H new ATOM 0 HH21 ARG A 87 6.382 -6.939 -3.664 1.00 0.00 H new ATOM 0 HH22 ARG A 87 7.429 -7.627 -2.418 1.00 0.00 H new ATOM 1335 N ARG A 88 -0.889 -9.504 -3.794 1.00 0.00 N ATOM 1336 CA ARG A 88 -1.175 -10.755 -4.478 1.00 0.00 C ATOM 1337 C ARG A 88 -0.571 -10.740 -5.874 1.00 0.00 C ATOM 1338 O ARG A 88 0.212 -11.619 -6.240 1.00 0.00 O ATOM 1339 CB ARG A 88 -2.690 -10.958 -4.571 1.00 0.00 C ATOM 1340 CG ARG A 88 -2.990 -12.294 -5.234 1.00 0.00 C ATOM 1341 CD ARG A 88 -4.495 -12.556 -5.182 1.00 0.00 C ATOM 1342 NE ARG A 88 -4.807 -13.798 -5.881 1.00 0.00 N ATOM 1343 CZ ARG A 88 -4.695 -14.975 -5.275 1.00 0.00 C ATOM 1344 NH1 ARG A 88 -4.296 -15.035 -4.035 1.00 0.00 N ATOM 1345 NH2 ARG A 88 -4.984 -16.071 -5.923 1.00 0.00 N ATOM 0 H ARG A 88 -1.711 -8.954 -3.543 1.00 0.00 H new ATOM 0 HA ARG A 88 -0.735 -11.576 -3.912 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -3.132 -10.928 -3.575 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -3.140 -10.148 -5.144 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -2.646 -12.285 -6.268 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -2.452 -13.094 -4.726 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -4.826 -12.619 -4.146 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -5.034 -11.726 -5.639 1.00 0.00 H new ATOM 0 HE ARG A 88 -5.117 -13.762 -6.852 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -4.070 -14.178 -3.530 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -4.210 -15.939 -3.570 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -5.295 -16.023 -6.893 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -4.898 -16.975 -5.459 1.00 0.00 H new