USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=16 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 49 GLN :FLIP amide:sc= -1.87 F(o=-14!,f=-2) USER MOD Set 1.2: A 52 LYS NZ :NH3+ -175:sc= -0.18 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 23 ASN : amide:sc= -3.62 K(o=-3.6,f=-11!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0136 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -3.33! C(o=-3.3!,f=-4.6!) USER MOD Single : A 35 MET CE :methyl 156:sc=-0.00441 (180deg=-0.683) USER MOD Single : A 37 ASN : amide:sc= -0.243 K(o=-0.24,f=-2) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 172:sc= 0.583 USER MOD Single : A 50 MET CE :methyl 165:sc= -0.608 (180deg=-1.5) USER MOD Single : A 61 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 63 ASN : amide:sc= -0.593 X(o=-0.59,f=-0.74!) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -153:sc= -1.71 (180deg=-2.34!) USER MOD Single : A 70 MET CE :methyl -152:sc= -0.255 (180deg=-1.59!) USER MOD Single : A 71 MET CE :methyl 170:sc= 0 (180deg=-0.189) USER MOD Single : A 72 MET CE :methyl 161:sc= 0 (180deg=-0.627) USER MOD Single : A 73 THR OG1 : rot 89:sc= 1.23 USER MOD Single : A 81 ASN : amide:sc= -1.41 K(o=-1.4,f=-3.8!) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N GLU A 9 14.386 -1.242 -2.263 1.00 0.00 N ATOM 108 CA GLU A 9 14.167 -0.399 -3.429 1.00 0.00 C ATOM 109 C GLU A 9 12.708 -0.451 -3.864 1.00 0.00 C ATOM 110 O GLU A 9 12.129 0.560 -4.247 1.00 0.00 O ATOM 111 CB GLU A 9 15.063 -0.856 -4.582 1.00 0.00 C ATOM 112 CG GLU A 9 16.526 -0.565 -4.237 1.00 0.00 C ATOM 113 CD GLU A 9 17.438 -1.129 -5.321 1.00 0.00 C ATOM 114 OE1 GLU A 9 16.919 -1.681 -6.278 1.00 0.00 O ATOM 115 OE2 GLU A 9 18.643 -1.001 -5.179 1.00 0.00 O ATOM 0 HA GLU A 9 14.417 0.628 -3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 9 14.926 -1.922 -4.763 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.785 -0.339 -5.500 1.00 0.00 H new ATOM 0 HG2 GLU A 9 16.680 0.510 -4.144 1.00 0.00 H new ATOM 0 HG3 GLU A 9 16.776 -1.008 -3.273 1.00 0.00 H new ATOM 122 N GLU A 10 12.121 -1.640 -3.803 1.00 0.00 N ATOM 123 CA GLU A 10 10.727 -1.810 -4.195 1.00 0.00 C ATOM 124 C GLU A 10 9.814 -0.945 -3.331 1.00 0.00 C ATOM 125 O GLU A 10 9.004 -0.179 -3.847 1.00 0.00 O ATOM 126 CB GLU A 10 10.318 -3.279 -4.047 1.00 0.00 C ATOM 127 CG GLU A 10 8.869 -3.463 -4.516 1.00 0.00 C ATOM 128 CD GLU A 10 8.439 -4.913 -4.327 1.00 0.00 C ATOM 129 OE1 GLU A 10 9.137 -5.785 -4.816 1.00 0.00 O ATOM 130 OE2 GLU A 10 7.416 -5.129 -3.692 1.00 0.00 O ATOM 0 H GLU A 10 12.583 -2.493 -3.489 1.00 0.00 H new ATOM 0 HA GLU A 10 10.626 -1.502 -5.236 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.983 -3.912 -4.634 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.416 -3.591 -3.007 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.209 -2.803 -3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.780 -3.183 -5.566 1.00 0.00 H new ATOM 137 N LEU A 11 9.953 -1.070 -2.019 1.00 0.00 N ATOM 138 CA LEU A 11 9.125 -0.300 -1.104 1.00 0.00 C ATOM 139 C LEU A 11 9.336 1.186 -1.305 1.00 0.00 C ATOM 140 O LEU A 11 8.375 1.960 -1.313 1.00 0.00 O ATOM 141 CB LEU A 11 9.475 -0.678 0.346 1.00 0.00 C ATOM 142 CG LEU A 11 8.750 -1.973 0.733 1.00 0.00 C ATOM 143 CD1 LEU A 11 7.239 -1.708 0.865 1.00 0.00 C ATOM 144 CD2 LEU A 11 8.991 -3.041 -0.342 1.00 0.00 C ATOM 0 H LEU A 11 10.625 -1.691 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 11 8.079 -0.531 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.552 -0.809 0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.186 0.127 1.022 1.00 0.00 H new ATOM 0 HG LEU A 11 9.137 -2.326 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.730 -2.632 1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.067 -0.956 1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.848 -1.348 -0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.475 -3.960 -0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.610 -2.686 -1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.060 -3.237 -0.427 1.00 0.00 H new ATOM 156 N LYS A 12 10.587 1.584 -1.460 1.00 0.00 N ATOM 157 CA LYS A 12 10.898 2.990 -1.654 1.00 0.00 C ATOM 158 C LYS A 12 10.417 3.479 -3.020 1.00 0.00 C ATOM 159 O LYS A 12 9.661 4.453 -3.119 1.00 0.00 O ATOM 160 CB LYS A 12 12.413 3.202 -1.544 1.00 0.00 C ATOM 161 CG LYS A 12 12.709 4.692 -1.303 1.00 0.00 C ATOM 162 CD LYS A 12 12.696 4.983 0.199 1.00 0.00 C ATOM 163 CE LYS A 12 12.974 6.465 0.434 1.00 0.00 C ATOM 164 NZ LYS A 12 12.983 6.741 1.898 1.00 0.00 N ATOM 0 H LYS A 12 11.395 0.962 -1.456 1.00 0.00 H new ATOM 0 HA LYS A 12 10.383 3.562 -0.882 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.816 2.604 -0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.905 2.866 -2.457 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.679 4.953 -1.726 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.965 5.307 -1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.730 4.712 0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.448 4.377 0.704 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.933 6.740 -0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.213 7.071 -0.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.172 7.751 2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.058 6.493 2.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.725 6.172 2.354 1.00 0.00 H new ATOM 178 N GLU A 13 10.854 2.796 -4.069 1.00 0.00 N ATOM 179 CA GLU A 13 10.469 3.172 -5.424 1.00 0.00 C ATOM 180 C GLU A 13 8.954 3.091 -5.594 1.00 0.00 C ATOM 181 O GLU A 13 8.314 4.046 -6.046 1.00 0.00 O ATOM 182 CB GLU A 13 11.145 2.242 -6.437 1.00 0.00 C ATOM 183 CG GLU A 13 12.654 2.499 -6.443 1.00 0.00 C ATOM 184 CD GLU A 13 13.344 1.527 -7.394 1.00 0.00 C ATOM 185 OE1 GLU A 13 12.647 0.755 -8.031 1.00 0.00 O ATOM 186 OE2 GLU A 13 14.562 1.569 -7.471 1.00 0.00 O ATOM 0 H GLU A 13 11.470 1.985 -4.010 1.00 0.00 H new ATOM 0 HA GLU A 13 10.790 4.199 -5.600 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.944 1.202 -6.181 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.733 2.411 -7.432 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.855 3.525 -6.750 1.00 0.00 H new ATOM 0 HG3 GLU A 13 13.055 2.382 -5.436 1.00 0.00 H new ATOM 193 N ALA A 14 8.384 1.952 -5.216 1.00 0.00 N ATOM 194 CA ALA A 14 6.945 1.758 -5.331 1.00 0.00 C ATOM 195 C ALA A 14 6.195 2.835 -4.552 1.00 0.00 C ATOM 196 O ALA A 14 5.248 3.429 -5.047 1.00 0.00 O ATOM 197 CB ALA A 14 6.557 0.381 -4.795 1.00 0.00 C ATOM 0 H ALA A 14 8.892 1.156 -4.831 1.00 0.00 H new ATOM 0 HA ALA A 14 6.673 1.828 -6.384 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.479 0.246 -4.885 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.069 -0.391 -5.370 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.846 0.304 -3.747 1.00 0.00 H new ATOM 203 N PHE A 15 6.632 3.093 -3.333 1.00 0.00 N ATOM 204 CA PHE A 15 5.987 4.103 -2.501 1.00 0.00 C ATOM 205 C PHE A 15 6.059 5.475 -3.161 1.00 0.00 C ATOM 206 O PHE A 15 5.220 6.341 -2.908 1.00 0.00 O ATOM 207 CB PHE A 15 6.663 4.155 -1.129 1.00 0.00 C ATOM 208 CG PHE A 15 6.066 5.277 -0.312 1.00 0.00 C ATOM 209 CD1 PHE A 15 4.945 5.042 0.492 1.00 0.00 C ATOM 210 CD2 PHE A 15 6.635 6.556 -0.362 1.00 0.00 C ATOM 211 CE1 PHE A 15 4.393 6.084 1.247 1.00 0.00 C ATOM 212 CE2 PHE A 15 6.084 7.598 0.392 1.00 0.00 C ATOM 213 CZ PHE A 15 4.963 7.362 1.195 1.00 0.00 C ATOM 0 H PHE A 15 7.425 2.623 -2.896 1.00 0.00 H new ATOM 0 HA PHE A 15 4.938 3.831 -2.381 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.531 3.205 -0.611 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.736 4.308 -1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.505 4.056 0.530 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.500 6.738 -0.983 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.529 5.902 1.869 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.524 8.584 0.354 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.537 8.167 1.776 1.00 0.00 H new ATOM 223 N LYS A 16 7.083 5.675 -3.980 1.00 0.00 N ATOM 224 CA LYS A 16 7.267 6.954 -4.658 1.00 0.00 C ATOM 225 C LYS A 16 6.224 7.155 -5.752 1.00 0.00 C ATOM 226 O LYS A 16 5.758 8.273 -5.982 1.00 0.00 O ATOM 227 CB LYS A 16 8.665 7.025 -5.271 1.00 0.00 C ATOM 228 CG LYS A 16 8.909 8.425 -5.834 1.00 0.00 C ATOM 229 CD LYS A 16 10.351 8.528 -6.339 1.00 0.00 C ATOM 230 CE LYS A 16 10.601 9.936 -6.885 1.00 0.00 C ATOM 231 NZ LYS A 16 11.998 10.029 -7.397 1.00 0.00 N ATOM 0 H LYS A 16 7.794 4.975 -4.191 1.00 0.00 H new ATOM 0 HA LYS A 16 7.148 7.745 -3.917 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.416 6.790 -4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.764 6.282 -6.062 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.212 8.628 -6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.728 9.175 -5.064 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.048 8.311 -5.529 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.528 7.787 -7.119 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.894 10.159 -7.684 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.440 10.676 -6.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.169 10.985 -7.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.665 9.834 -6.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.136 9.333 -8.157 1.00 0.00 H new ATOM 245 N VAL A 17 5.866 6.067 -6.418 1.00 0.00 N ATOM 246 CA VAL A 17 4.875 6.139 -7.491 1.00 0.00 C ATOM 247 C VAL A 17 3.463 6.286 -6.918 1.00 0.00 C ATOM 248 O VAL A 17 2.592 6.905 -7.534 1.00 0.00 O ATOM 249 CB VAL A 17 4.975 4.882 -8.377 1.00 0.00 C ATOM 250 CG1 VAL A 17 6.407 4.347 -8.334 1.00 0.00 C ATOM 251 CG2 VAL A 17 4.008 3.800 -7.874 1.00 0.00 C ATOM 0 H VAL A 17 6.239 5.134 -6.241 1.00 0.00 H new ATOM 0 HA VAL A 17 5.081 7.019 -8.101 1.00 0.00 H new ATOM 0 HB VAL A 17 4.709 5.145 -9.401 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.482 3.458 -8.960 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.092 5.110 -8.704 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.669 4.092 -7.307 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.088 2.917 -8.508 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.262 3.534 -6.848 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.987 4.180 -7.908 1.00 0.00 H new ATOM 261 N PHE A 18 3.236 5.661 -5.766 1.00 0.00 N ATOM 262 CA PHE A 18 1.924 5.701 -5.139 1.00 0.00 C ATOM 263 C PHE A 18 1.552 7.131 -4.798 1.00 0.00 C ATOM 264 O PHE A 18 0.424 7.562 -5.036 1.00 0.00 O ATOM 265 CB PHE A 18 1.928 4.838 -3.863 1.00 0.00 C ATOM 266 CG PHE A 18 1.576 3.406 -4.204 1.00 0.00 C ATOM 267 CD1 PHE A 18 0.279 3.097 -4.634 1.00 0.00 C ATOM 268 CD2 PHE A 18 2.537 2.399 -4.097 1.00 0.00 C ATOM 269 CE1 PHE A 18 -0.052 1.777 -4.951 1.00 0.00 C ATOM 270 CE2 PHE A 18 2.207 1.081 -4.419 1.00 0.00 C ATOM 271 CZ PHE A 18 0.911 0.769 -4.845 1.00 0.00 C ATOM 0 H PHE A 18 3.938 5.126 -5.254 1.00 0.00 H new ATOM 0 HA PHE A 18 1.186 5.303 -5.836 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.910 4.877 -3.391 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.212 5.235 -3.143 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.463 3.877 -4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.536 2.640 -3.765 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.052 1.535 -5.278 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.952 0.303 -4.339 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.655 -0.251 -5.092 1.00 0.00 H new ATOM 281 N ASP A 19 2.507 7.865 -4.238 1.00 0.00 N ATOM 282 CA ASP A 19 2.262 9.250 -3.862 1.00 0.00 C ATOM 283 C ASP A 19 2.281 10.149 -5.096 1.00 0.00 C ATOM 284 O ASP A 19 3.287 10.794 -5.388 1.00 0.00 O ATOM 285 CB ASP A 19 3.331 9.718 -2.873 1.00 0.00 C ATOM 286 CG ASP A 19 2.902 11.028 -2.223 1.00 0.00 C ATOM 287 OD1 ASP A 19 1.711 11.254 -2.117 1.00 0.00 O ATOM 288 OD2 ASP A 19 3.775 11.786 -1.838 1.00 0.00 O ATOM 0 H ASP A 19 3.448 7.528 -4.036 1.00 0.00 H new ATOM 0 HA ASP A 19 1.280 9.313 -3.393 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.488 8.957 -2.108 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.282 9.853 -3.389 1.00 0.00 H new ATOM 293 N LYS A 20 1.162 10.187 -5.809 1.00 0.00 N ATOM 294 CA LYS A 20 1.065 11.007 -7.011 1.00 0.00 C ATOM 295 C LYS A 20 1.408 12.451 -6.690 1.00 0.00 C ATOM 296 O LYS A 20 2.157 13.097 -7.425 1.00 0.00 O ATOM 297 CB LYS A 20 -0.358 10.929 -7.572 1.00 0.00 C ATOM 298 CG LYS A 20 -0.685 9.484 -7.963 1.00 0.00 C ATOM 299 CD LYS A 20 0.172 9.062 -9.166 1.00 0.00 C ATOM 300 CE LYS A 20 -0.449 7.842 -9.837 1.00 0.00 C ATOM 301 NZ LYS A 20 0.322 7.514 -11.068 1.00 0.00 N ATOM 0 H LYS A 20 0.316 9.665 -5.579 1.00 0.00 H new ATOM 0 HA LYS A 20 1.771 10.633 -7.753 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.071 11.284 -6.828 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.452 11.580 -8.441 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.497 8.819 -7.120 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.743 9.395 -8.210 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.245 9.883 -9.879 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.186 8.833 -8.839 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.443 6.993 -9.153 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.491 8.041 -10.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.098 6.682 -11.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.294 8.323 -11.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.309 7.308 -10.815 1.00 0.00 H new ATOM 315 N ASP A 21 0.866 12.955 -5.589 1.00 0.00 N ATOM 316 CA ASP A 21 1.130 14.332 -5.183 1.00 0.00 C ATOM 317 C ASP A 21 2.615 14.515 -4.885 1.00 0.00 C ATOM 318 O ASP A 21 3.132 15.633 -4.909 1.00 0.00 O ATOM 319 CB ASP A 21 0.317 14.668 -3.931 1.00 0.00 C ATOM 320 CG ASP A 21 -1.120 14.186 -4.096 1.00 0.00 C ATOM 321 OD1 ASP A 21 -1.622 14.253 -5.207 1.00 0.00 O ATOM 322 OD2 ASP A 21 -1.690 13.747 -3.111 1.00 0.00 O ATOM 0 H ASP A 21 0.246 12.438 -4.965 1.00 0.00 H new ATOM 0 HA ASP A 21 0.841 14.999 -5.995 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.769 14.198 -3.057 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.330 15.744 -3.757 1.00 0.00 H new ATOM 327 N GLN A 22 3.299 13.407 -4.613 1.00 0.00 N ATOM 328 CA GLN A 22 4.730 13.453 -4.321 1.00 0.00 C ATOM 329 C GLN A 22 4.999 14.341 -3.112 1.00 0.00 C ATOM 330 O GLN A 22 5.888 15.191 -3.135 1.00 0.00 O ATOM 331 CB GLN A 22 5.494 13.997 -5.533 1.00 0.00 C ATOM 332 CG GLN A 22 6.979 13.648 -5.403 1.00 0.00 C ATOM 333 CD GLN A 22 7.741 14.158 -6.620 1.00 0.00 C ATOM 334 OE1 GLN A 22 7.144 14.436 -7.659 1.00 0.00 O ATOM 335 NE2 GLN A 22 9.036 14.300 -6.550 1.00 0.00 N ATOM 0 H GLN A 22 2.890 12.473 -4.588 1.00 0.00 H new ATOM 0 HA GLN A 22 5.070 12.441 -4.101 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.089 13.572 -6.451 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.369 15.078 -5.600 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.388 14.092 -4.495 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.101 12.569 -5.313 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.529 14.069 -5.687 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.556 14.642 -7.358 1.00 0.00 H new ATOM 344 N ASN A 23 4.223 14.143 -2.052 1.00 0.00 N ATOM 345 CA ASN A 23 4.388 14.932 -0.832 1.00 0.00 C ATOM 346 C ASN A 23 5.058 14.102 0.252 1.00 0.00 C ATOM 347 O ASN A 23 5.839 14.621 1.047 1.00 0.00 O ATOM 348 CB ASN A 23 3.026 15.416 -0.336 1.00 0.00 C ATOM 349 CG ASN A 23 2.117 14.226 -0.058 1.00 0.00 C ATOM 350 OD1 ASN A 23 2.160 13.231 -0.780 1.00 0.00 O ATOM 351 ND2 ASN A 23 1.298 14.266 0.957 1.00 0.00 N ATOM 0 H ASN A 23 3.477 13.448 -2.010 1.00 0.00 H new ATOM 0 HA ASN A 23 5.018 15.792 -1.059 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.150 16.008 0.571 1.00 0.00 H new ATOM 0 HB3 ASN A 23 2.569 16.066 -1.082 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.691 13.471 1.154 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.265 15.093 1.554 1.00 0.00 H new ATOM 358 N GLY A 24 4.755 12.806 0.278 1.00 0.00 N ATOM 359 CA GLY A 24 5.335 11.903 1.275 1.00 0.00 C ATOM 360 C GLY A 24 4.246 11.202 2.075 1.00 0.00 C ATOM 361 O GLY A 24 4.501 10.676 3.157 1.00 0.00 O ATOM 0 H GLY A 24 4.114 12.357 -0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.961 11.161 0.779 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.981 12.466 1.949 1.00 0.00 H new ATOM 365 N TYR A 25 3.029 11.199 1.540 1.00 0.00 N ATOM 366 CA TYR A 25 1.907 10.554 2.217 1.00 0.00 C ATOM 367 C TYR A 25 0.894 10.051 1.201 1.00 0.00 C ATOM 368 O TYR A 25 0.716 10.649 0.134 1.00 0.00 O ATOM 369 CB TYR A 25 1.234 11.541 3.168 1.00 0.00 C ATOM 370 CG TYR A 25 2.239 12.024 4.186 1.00 0.00 C ATOM 371 CD1 TYR A 25 2.427 11.314 5.375 1.00 0.00 C ATOM 372 CD2 TYR A 25 2.984 13.183 3.936 1.00 0.00 C ATOM 373 CE1 TYR A 25 3.359 11.762 6.320 1.00 0.00 C ATOM 374 CE2 TYR A 25 3.916 13.631 4.879 1.00 0.00 C ATOM 375 CZ TYR A 25 4.103 12.921 6.071 1.00 0.00 C ATOM 376 OH TYR A 25 5.023 13.364 7.000 1.00 0.00 O ATOM 0 H TYR A 25 2.794 11.632 0.647 1.00 0.00 H new ATOM 0 HA TYR A 25 2.287 9.706 2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.833 12.386 2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.393 11.063 3.670 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.853 10.419 5.565 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.840 13.731 3.016 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.503 11.214 7.239 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.491 14.525 4.687 1.00 0.00 H new ATOM 0 HH TYR A 25 5.453 14.181 6.671 1.00 0.00 H new ATOM 386 N ILE A 26 0.225 8.948 1.535 1.00 0.00 N ATOM 387 CA ILE A 26 -0.777 8.364 0.638 1.00 0.00 C ATOM 388 C ILE A 26 -2.175 8.600 1.184 1.00 0.00 C ATOM 389 O ILE A 26 -2.418 8.447 2.379 1.00 0.00 O ATOM 390 CB ILE A 26 -0.532 6.865 0.481 1.00 0.00 C ATOM 391 CG1 ILE A 26 0.825 6.639 -0.189 1.00 0.00 C ATOM 392 CG2 ILE A 26 -1.637 6.256 -0.382 1.00 0.00 C ATOM 393 CD1 ILE A 26 1.194 5.157 -0.104 1.00 0.00 C ATOM 0 H ILE A 26 0.355 8.443 2.412 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.691 8.844 -0.337 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.536 6.390 1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.785 6.956 -1.231 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.589 7.244 0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.463 5.186 -0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.603 6.418 0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.634 6.729 -1.364 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.161 4.995 -0.581 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.250 4.855 0.942 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.434 4.563 -0.612 1.00 0.00 H new ATOM 405 N SER A 27 -3.093 8.989 0.301 1.00 0.00 N ATOM 406 CA SER A 27 -4.476 9.260 0.703 1.00 0.00 C ATOM 407 C SER A 27 -5.444 8.400 -0.100 1.00 0.00 C ATOM 408 O SER A 27 -5.128 7.949 -1.200 1.00 0.00 O ATOM 409 CB SER A 27 -4.798 10.735 0.486 1.00 0.00 C ATOM 410 OG SER A 27 -6.132 10.988 0.907 1.00 0.00 O ATOM 0 H SER A 27 -2.908 9.124 -0.693 1.00 0.00 H new ATOM 0 HA SER A 27 -4.585 9.016 1.760 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.102 11.358 1.048 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.680 10.994 -0.566 1.00 0.00 H new ATOM 0 HG SER A 27 -6.344 11.935 0.771 1.00 0.00 H new ATOM 416 N ALA A 28 -6.626 8.174 0.463 1.00 0.00 N ATOM 417 CA ALA A 28 -7.635 7.361 -0.206 1.00 0.00 C ATOM 418 C ALA A 28 -7.768 7.775 -1.669 1.00 0.00 C ATOM 419 O ALA A 28 -7.929 6.929 -2.548 1.00 0.00 O ATOM 420 CB ALA A 28 -8.987 7.530 0.494 1.00 0.00 C ATOM 0 H ALA A 28 -6.908 8.539 1.373 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.326 6.317 -0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.737 6.920 -0.010 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.901 7.213 1.533 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.287 8.577 0.458 1.00 0.00 H new ATOM 426 N SER A 29 -7.700 9.078 -1.921 1.00 0.00 N ATOM 427 CA SER A 29 -7.815 9.586 -3.282 1.00 0.00 C ATOM 428 C SER A 29 -6.705 9.022 -4.165 1.00 0.00 C ATOM 429 O SER A 29 -6.958 8.561 -5.280 1.00 0.00 O ATOM 430 CB SER A 29 -7.730 11.113 -3.274 1.00 0.00 C ATOM 431 OG SER A 29 -8.804 11.640 -2.507 1.00 0.00 O ATOM 0 H SER A 29 -7.567 9.795 -1.208 1.00 0.00 H new ATOM 0 HA SER A 29 -8.778 9.273 -3.685 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.777 11.433 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.774 11.496 -4.293 1.00 0.00 H new ATOM 0 HG SER A 29 -8.751 12.619 -2.499 1.00 0.00 H new ATOM 437 N GLU A 30 -5.478 9.051 -3.655 1.00 0.00 N ATOM 438 CA GLU A 30 -4.340 8.533 -4.405 1.00 0.00 C ATOM 439 C GLU A 30 -4.416 7.016 -4.526 1.00 0.00 C ATOM 440 O GLU A 30 -4.163 6.454 -5.595 1.00 0.00 O ATOM 441 CB GLU A 30 -3.035 8.924 -3.708 1.00 0.00 C ATOM 442 CG GLU A 30 -2.810 10.430 -3.848 1.00 0.00 C ATOM 443 CD GLU A 30 -1.578 10.847 -3.055 1.00 0.00 C ATOM 444 OE1 GLU A 30 -1.449 10.406 -1.924 1.00 0.00 O ATOM 445 OE2 GLU A 30 -0.788 11.611 -3.580 1.00 0.00 O ATOM 0 H GLU A 30 -5.247 9.424 -2.734 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.365 8.965 -5.405 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.077 8.649 -2.654 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.199 8.379 -4.147 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.682 10.691 -4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.685 10.972 -3.489 1.00 0.00 H new ATOM 452 N LEU A 31 -4.768 6.359 -3.429 1.00 0.00 N ATOM 453 CA LEU A 31 -4.872 4.909 -3.427 1.00 0.00 C ATOM 454 C LEU A 31 -5.970 4.436 -4.373 1.00 0.00 C ATOM 455 O LEU A 31 -5.774 3.503 -5.152 1.00 0.00 O ATOM 456 CB LEU A 31 -5.171 4.410 -2.010 1.00 0.00 C ATOM 457 CG LEU A 31 -4.841 2.910 -1.907 1.00 0.00 C ATOM 458 CD1 LEU A 31 -3.340 2.723 -1.648 1.00 0.00 C ATOM 459 CD2 LEU A 31 -5.636 2.289 -0.755 1.00 0.00 C ATOM 0 H LEU A 31 -4.984 6.804 -2.537 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.921 4.502 -3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.583 4.972 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.220 4.579 -1.769 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.109 2.420 -2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.113 1.659 -1.576 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.772 3.161 -2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.068 3.216 -0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.402 1.227 -0.682 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.370 2.784 0.179 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.703 2.414 -0.940 1.00 0.00 H new ATOM 471 N ARG A 32 -7.123 5.087 -4.300 1.00 0.00 N ATOM 472 CA ARG A 32 -8.244 4.730 -5.154 1.00 0.00 C ATOM 473 C ARG A 32 -7.889 4.949 -6.622 1.00 0.00 C ATOM 474 O ARG A 32 -8.220 4.128 -7.478 1.00 0.00 O ATOM 475 CB ARG A 32 -9.466 5.580 -4.796 1.00 0.00 C ATOM 476 CG ARG A 32 -10.652 5.171 -5.672 1.00 0.00 C ATOM 477 CD ARG A 32 -11.839 6.095 -5.394 1.00 0.00 C ATOM 478 NE ARG A 32 -12.289 5.939 -4.015 1.00 0.00 N ATOM 479 CZ ARG A 32 -13.218 6.739 -3.502 1.00 0.00 C ATOM 480 NH1 ARG A 32 -13.744 7.683 -4.233 1.00 0.00 N ATOM 481 NH2 ARG A 32 -13.601 6.581 -2.265 1.00 0.00 N ATOM 0 H ARG A 32 -7.305 5.861 -3.661 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.473 3.676 -4.997 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.717 5.449 -3.743 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.241 6.637 -4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.375 5.225 -6.725 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.928 4.136 -5.468 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.553 7.131 -5.575 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.656 5.865 -6.079 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.884 5.204 -3.435 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.442 7.808 -5.199 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.457 8.296 -3.838 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.188 5.844 -1.693 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.314 7.194 -1.870 1.00 0.00 H new ATOM 495 N HIS A 33 -7.227 6.064 -6.906 1.00 0.00 N ATOM 496 CA HIS A 33 -6.845 6.382 -8.278 1.00 0.00 C ATOM 497 C HIS A 33 -5.891 5.334 -8.833 1.00 0.00 C ATOM 498 O HIS A 33 -6.002 4.923 -9.991 1.00 0.00 O ATOM 499 CB HIS A 33 -6.182 7.761 -8.322 1.00 0.00 C ATOM 500 CG HIS A 33 -7.187 8.817 -7.950 1.00 0.00 C ATOM 501 ND1 HIS A 33 -6.824 9.981 -7.291 1.00 0.00 N ATOM 502 CD2 HIS A 33 -8.547 8.902 -8.136 1.00 0.00 C ATOM 503 CE1 HIS A 33 -7.942 10.707 -7.104 1.00 0.00 C ATOM 504 NE2 HIS A 33 -9.018 10.095 -7.601 1.00 0.00 N ATOM 0 H HIS A 33 -6.945 6.757 -6.213 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.744 6.388 -8.894 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.337 7.791 -7.635 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.789 7.955 -9.320 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -9.156 8.155 -8.624 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.965 11.668 -6.612 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.981 10.431 -7.591 1.00 0.00 H new ATOM 512 N VAL A 34 -4.957 4.906 -8.001 1.00 0.00 N ATOM 513 CA VAL A 34 -3.982 3.899 -8.412 1.00 0.00 C ATOM 514 C VAL A 34 -4.655 2.547 -8.615 1.00 0.00 C ATOM 515 O VAL A 34 -4.335 1.808 -9.553 1.00 0.00 O ATOM 516 CB VAL A 34 -2.868 3.779 -7.366 1.00 0.00 C ATOM 517 CG1 VAL A 34 -1.944 2.609 -7.729 1.00 0.00 C ATOM 518 CG2 VAL A 34 -2.058 5.080 -7.333 1.00 0.00 C ATOM 0 H VAL A 34 -4.850 5.235 -7.042 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.546 4.214 -9.360 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.309 3.599 -6.386 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.153 2.526 -6.984 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.520 1.684 -7.752 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.502 2.785 -8.710 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.265 4.996 -6.590 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.618 5.260 -8.314 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.714 5.910 -7.072 1.00 0.00 H new ATOM 528 N MET A 35 -5.579 2.215 -7.721 1.00 0.00 N ATOM 529 CA MET A 35 -6.282 0.941 -7.804 1.00 0.00 C ATOM 530 C MET A 35 -7.100 0.862 -9.087 1.00 0.00 C ATOM 531 O MET A 35 -7.136 -0.174 -9.746 1.00 0.00 O ATOM 532 CB MET A 35 -7.204 0.781 -6.588 1.00 0.00 C ATOM 533 CG MET A 35 -6.379 0.383 -5.362 1.00 0.00 C ATOM 534 SD MET A 35 -5.909 -1.359 -5.495 1.00 0.00 S ATOM 535 CE MET A 35 -5.251 -1.549 -3.820 1.00 0.00 C ATOM 0 H MET A 35 -5.857 2.805 -6.937 1.00 0.00 H new ATOM 0 HA MET A 35 -5.547 0.136 -7.812 1.00 0.00 H new ATOM 0 HB2 MET A 35 -7.732 1.715 -6.395 1.00 0.00 H new ATOM 0 HB3 MET A 35 -7.960 0.023 -6.791 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.488 1.007 -5.291 1.00 0.00 H new ATOM 0 HG3 MET A 35 -6.957 0.547 -4.452 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.295 -2.598 -3.528 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.216 -1.209 -3.795 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.845 -0.954 -3.126 1.00 0.00 H new ATOM 545 N ILE A 36 -7.751 1.961 -9.435 1.00 0.00 N ATOM 546 CA ILE A 36 -8.556 2.005 -10.646 1.00 0.00 C ATOM 547 C ILE A 36 -7.678 1.893 -11.883 1.00 0.00 C ATOM 548 O ILE A 36 -8.016 1.186 -12.836 1.00 0.00 O ATOM 549 CB ILE A 36 -9.367 3.304 -10.691 1.00 0.00 C ATOM 550 CG1 ILE A 36 -10.390 3.307 -9.545 1.00 0.00 C ATOM 551 CG2 ILE A 36 -10.104 3.406 -12.035 1.00 0.00 C ATOM 552 CD1 ILE A 36 -11.610 2.452 -9.922 1.00 0.00 C ATOM 0 H ILE A 36 -7.738 2.829 -8.900 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.241 1.157 -10.634 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.694 4.155 -10.582 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.931 2.918 -8.636 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.704 4.328 -9.331 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.680 4.331 -12.065 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.379 3.404 -12.849 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.777 2.556 -12.147 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.328 2.462 -9.102 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.077 2.860 -10.818 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -11.291 1.427 -10.113 1.00 0.00 H new ATOM 564 N ASN A 37 -6.559 2.603 -11.865 1.00 0.00 N ATOM 565 CA ASN A 37 -5.630 2.578 -12.991 1.00 0.00 C ATOM 566 C ASN A 37 -5.053 1.179 -13.171 1.00 0.00 C ATOM 567 O ASN A 37 -4.660 0.794 -14.273 1.00 0.00 O ATOM 568 CB ASN A 37 -4.498 3.576 -12.758 1.00 0.00 C ATOM 569 CG ASN A 37 -3.534 3.554 -13.940 1.00 0.00 C ATOM 570 OD1 ASN A 37 -3.924 3.209 -15.055 1.00 0.00 O ATOM 571 ND2 ASN A 37 -2.290 3.908 -13.763 1.00 0.00 N ATOM 0 H ASN A 37 -6.272 3.200 -11.090 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.172 2.855 -13.895 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.906 4.578 -12.629 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.966 3.328 -11.839 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.640 3.899 -14.549 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.968 4.194 -12.838 1.00 0.00 H new ATOM 578 N LEU A 38 -5.005 0.419 -12.080 1.00 0.00 N ATOM 579 CA LEU A 38 -4.476 -0.941 -12.129 1.00 0.00 C ATOM 580 C LEU A 38 -5.526 -1.909 -12.653 1.00 0.00 C ATOM 581 O LEU A 38 -5.296 -3.118 -12.713 1.00 0.00 O ATOM 582 CB LEU A 38 -4.025 -1.373 -10.732 1.00 0.00 C ATOM 583 CG LEU A 38 -2.725 -0.644 -10.364 1.00 0.00 C ATOM 584 CD1 LEU A 38 -2.488 -0.757 -8.857 1.00 0.00 C ATOM 585 CD2 LEU A 38 -1.539 -1.271 -11.116 1.00 0.00 C ATOM 0 H LEU A 38 -5.323 0.718 -11.158 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.623 -0.955 -12.807 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.801 -1.145 -10.001 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.869 -2.452 -10.706 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.812 0.405 -10.645 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.565 -0.240 -8.594 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.323 -0.304 -8.322 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.407 -1.808 -8.579 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.621 -0.748 -10.849 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.450 -2.322 -10.843 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.704 -1.188 -12.190 1.00 0.00 H new ATOM 597 N GLY A 39 -6.679 -1.373 -13.035 1.00 0.00 N ATOM 598 CA GLY A 39 -7.759 -2.200 -13.560 1.00 0.00 C ATOM 599 C GLY A 39 -8.528 -2.872 -12.435 1.00 0.00 C ATOM 600 O GLY A 39 -9.231 -3.859 -12.656 1.00 0.00 O ATOM 0 H GLY A 39 -6.890 -0.376 -12.992 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.437 -1.586 -14.152 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.350 -2.958 -14.228 1.00 0.00 H new ATOM 604 N GLU A 40 -8.392 -2.339 -11.224 1.00 0.00 N ATOM 605 CA GLU A 40 -9.080 -2.900 -10.062 1.00 0.00 C ATOM 606 C GLU A 40 -10.229 -2.000 -9.638 1.00 0.00 C ATOM 607 O GLU A 40 -10.042 -0.807 -9.401 1.00 0.00 O ATOM 608 CB GLU A 40 -8.099 -3.059 -8.900 1.00 0.00 C ATOM 609 CG GLU A 40 -6.926 -3.937 -9.336 1.00 0.00 C ATOM 610 CD GLU A 40 -5.966 -4.138 -8.169 1.00 0.00 C ATOM 611 OE1 GLU A 40 -5.118 -3.285 -7.970 1.00 0.00 O ATOM 612 OE2 GLU A 40 -6.089 -5.148 -7.493 1.00 0.00 O ATOM 0 H GLU A 40 -7.815 -1.523 -11.021 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.479 -3.877 -10.336 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.736 -2.082 -8.581 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.603 -3.507 -8.044 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.293 -4.902 -9.686 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.404 -3.472 -10.172 1.00 0.00 H new ATOM 619 N LYS A 41 -11.425 -2.577 -9.547 1.00 0.00 N ATOM 620 CA LYS A 41 -12.607 -1.815 -9.144 1.00 0.00 C ATOM 621 C LYS A 41 -12.911 -2.058 -7.674 1.00 0.00 C ATOM 622 O LYS A 41 -13.673 -2.960 -7.328 1.00 0.00 O ATOM 623 CB LYS A 41 -13.810 -2.230 -9.991 1.00 0.00 C ATOM 624 CG LYS A 41 -13.605 -1.757 -11.431 1.00 0.00 C ATOM 625 CD LYS A 41 -14.797 -2.192 -12.285 1.00 0.00 C ATOM 626 CE LYS A 41 -14.604 -1.699 -13.720 1.00 0.00 C ATOM 627 NZ LYS A 41 -15.729 -2.185 -14.568 1.00 0.00 N ATOM 0 H LYS A 41 -11.602 -3.562 -9.745 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.408 -0.754 -9.297 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -13.930 -3.313 -9.966 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -14.723 -1.799 -9.581 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -13.502 -0.672 -11.458 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -12.683 -2.175 -11.835 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -14.890 -3.278 -12.272 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -15.721 -1.788 -11.872 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -14.564 -0.610 -13.739 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -13.654 -2.060 -14.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -15.598 -1.850 -15.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -15.747 -3.225 -14.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -16.628 -1.820 -14.194 1.00 0.00 H new ATOM 641 N LEU A 42 -12.311 -1.248 -6.806 1.00 0.00 N ATOM 642 CA LEU A 42 -12.519 -1.390 -5.363 1.00 0.00 C ATOM 643 C LEU A 42 -13.412 -0.270 -4.845 1.00 0.00 C ATOM 644 O LEU A 42 -13.257 0.890 -5.226 1.00 0.00 O ATOM 645 CB LEU A 42 -11.172 -1.343 -4.639 1.00 0.00 C ATOM 646 CG LEU A 42 -10.199 -2.323 -5.305 1.00 0.00 C ATOM 647 CD1 LEU A 42 -8.846 -2.260 -4.596 1.00 0.00 C ATOM 648 CD2 LEU A 42 -10.759 -3.749 -5.217 1.00 0.00 C ATOM 0 H LEU A 42 -11.681 -0.491 -7.071 1.00 0.00 H new ATOM 0 HA LEU A 42 -13.003 -2.348 -5.172 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -10.765 -0.332 -4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.303 -1.601 -3.588 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.073 -2.050 -6.353 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.154 -2.957 -5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.446 -1.248 -4.665 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.972 -2.530 -3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -10.065 -4.442 -5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -10.889 -4.025 -4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -11.722 -3.794 -5.726 1.00 0.00 H new ATOM 660 N THR A 43 -14.345 -0.624 -3.969 1.00 0.00 N ATOM 661 CA THR A 43 -15.256 0.364 -3.401 1.00 0.00 C ATOM 662 C THR A 43 -14.549 1.199 -2.341 1.00 0.00 C ATOM 663 O THR A 43 -13.547 0.776 -1.767 1.00 0.00 O ATOM 664 CB THR A 43 -16.470 -0.350 -2.784 1.00 0.00 C ATOM 665 OG1 THR A 43 -16.051 -1.586 -2.224 1.00 0.00 O ATOM 666 CG2 THR A 43 -17.530 -0.600 -3.851 1.00 0.00 C ATOM 0 H THR A 43 -14.491 -1.578 -3.639 1.00 0.00 H new ATOM 0 HA THR A 43 -15.592 1.030 -4.196 1.00 0.00 H new ATOM 0 HB THR A 43 -16.900 0.279 -2.004 1.00 0.00 H new ATOM 0 HG1 THR A 43 -16.790 -1.983 -1.717 1.00 0.00 H new ATOM 0 HG21 THR A 43 -18.385 -1.106 -3.403 1.00 0.00 H new ATOM 0 HG22 THR A 43 -17.852 0.352 -4.274 1.00 0.00 H new ATOM 0 HG23 THR A 43 -17.112 -1.225 -4.640 1.00 0.00 H new ATOM 674 N ASP A 44 -15.082 2.391 -2.088 1.00 0.00 N ATOM 675 CA ASP A 44 -14.494 3.282 -1.098 1.00 0.00 C ATOM 676 C ASP A 44 -14.306 2.559 0.229 1.00 0.00 C ATOM 677 O ASP A 44 -13.338 2.808 0.950 1.00 0.00 O ATOM 678 CB ASP A 44 -15.396 4.501 -0.891 1.00 0.00 C ATOM 679 CG ASP A 44 -16.807 4.052 -0.529 1.00 0.00 C ATOM 680 OD1 ASP A 44 -17.077 2.868 -0.644 1.00 0.00 O ATOM 681 OD2 ASP A 44 -17.596 4.897 -0.141 1.00 0.00 O ATOM 0 H ASP A 44 -15.913 2.758 -2.551 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.520 3.607 -1.464 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -14.992 5.132 -0.099 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -15.419 5.104 -1.798 1.00 0.00 H new ATOM 686 N GLU A 45 -15.235 1.661 0.546 1.00 0.00 N ATOM 687 CA GLU A 45 -15.158 0.913 1.797 1.00 0.00 C ATOM 688 C GLU A 45 -13.855 0.124 1.868 1.00 0.00 C ATOM 689 O GLU A 45 -13.210 0.072 2.911 1.00 0.00 O ATOM 690 CB GLU A 45 -16.346 -0.048 1.899 1.00 0.00 C ATOM 691 CG GLU A 45 -16.215 -1.137 0.836 1.00 0.00 C ATOM 692 CD GLU A 45 -17.537 -1.881 0.680 1.00 0.00 C ATOM 693 OE1 GLU A 45 -18.056 -2.339 1.684 1.00 0.00 O ATOM 694 OE2 GLU A 45 -18.013 -1.975 -0.439 1.00 0.00 O ATOM 0 H GLU A 45 -16.040 1.435 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 45 -15.187 1.619 2.627 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -16.380 -0.497 2.892 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -17.280 0.497 1.763 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -15.924 -0.693 -0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -15.427 -1.836 1.116 1.00 0.00 H new ATOM 701 N GLU A 46 -13.473 -0.480 0.752 1.00 0.00 N ATOM 702 CA GLU A 46 -12.239 -1.260 0.702 1.00 0.00 C ATOM 703 C GLU A 46 -11.034 -0.372 1.006 1.00 0.00 C ATOM 704 O GLU A 46 -10.105 -0.780 1.720 1.00 0.00 O ATOM 705 CB GLU A 46 -12.078 -1.887 -0.686 1.00 0.00 C ATOM 706 CG GLU A 46 -13.202 -2.898 -0.925 1.00 0.00 C ATOM 707 CD GLU A 46 -13.053 -4.082 0.026 1.00 0.00 C ATOM 708 OE1 GLU A 46 -11.959 -4.277 0.527 1.00 0.00 O ATOM 709 OE2 GLU A 46 -14.035 -4.774 0.238 1.00 0.00 O ATOM 0 H GLU A 46 -13.992 -0.448 -0.125 1.00 0.00 H new ATOM 0 HA GLU A 46 -12.294 -2.048 1.453 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -12.103 -1.112 -1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -11.109 -2.380 -0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -14.170 -2.420 -0.774 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -13.176 -3.245 -1.958 1.00 0.00 H new ATOM 716 N VAL A 47 -11.052 0.844 0.468 1.00 0.00 N ATOM 717 CA VAL A 47 -9.958 1.779 0.690 1.00 0.00 C ATOM 718 C VAL A 47 -9.864 2.153 2.170 1.00 0.00 C ATOM 719 O VAL A 47 -8.780 2.146 2.751 1.00 0.00 O ATOM 720 CB VAL A 47 -10.168 3.040 -0.151 1.00 0.00 C ATOM 721 CG1 VAL A 47 -9.146 4.105 0.250 1.00 0.00 C ATOM 722 CG2 VAL A 47 -9.987 2.699 -1.631 1.00 0.00 C ATOM 0 H VAL A 47 -11.806 1.201 -0.119 1.00 0.00 H new ATOM 0 HA VAL A 47 -9.026 1.299 0.391 1.00 0.00 H new ATOM 0 HB VAL A 47 -11.175 3.422 0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.299 5.001 -0.351 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.271 4.350 1.305 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.139 3.724 0.083 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.136 3.596 -2.232 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.980 2.315 -1.795 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -10.716 1.942 -1.922 1.00 0.00 H new ATOM 732 N GLU A 48 -11.006 2.486 2.769 1.00 0.00 N ATOM 733 CA GLU A 48 -11.035 2.867 4.170 1.00 0.00 C ATOM 734 C GLU A 48 -10.567 1.709 5.039 1.00 0.00 C ATOM 735 O GLU A 48 -9.753 1.890 5.940 1.00 0.00 O ATOM 736 CB GLU A 48 -12.460 3.265 4.567 1.00 0.00 C ATOM 737 CG GLU A 48 -12.459 3.782 6.004 1.00 0.00 C ATOM 738 CD GLU A 48 -13.865 4.216 6.406 1.00 0.00 C ATOM 739 OE1 GLU A 48 -14.787 3.921 5.663 1.00 0.00 O ATOM 740 OE2 GLU A 48 -14.001 4.830 7.451 1.00 0.00 O ATOM 0 H GLU A 48 -11.915 2.498 2.306 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.366 3.715 4.319 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.836 4.034 3.892 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -13.127 2.408 4.477 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.104 3.003 6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -11.770 4.622 6.096 1.00 0.00 H new ATOM 747 N GLN A 49 -11.085 0.516 4.764 1.00 0.00 N ATOM 748 CA GLN A 49 -10.709 -0.664 5.533 1.00 0.00 C ATOM 749 C GLN A 49 -9.196 -0.830 5.546 1.00 0.00 C ATOM 750 O GLN A 49 -8.608 -1.149 6.574 1.00 0.00 O ATOM 751 CB GLN A 49 -11.352 -1.910 4.919 1.00 0.00 C ATOM 752 CG GLN A 49 -12.855 -1.906 5.200 1.00 0.00 C ATOM 753 CD GLN A 49 -13.114 -2.264 6.659 1.00 0.00 C ATOM 754 OE1 GLN A 49 -14.019 -1.607 7.329 1.00 0.00 O flip ATOM 755 NE2 GLN A 49 -12.476 -3.166 7.199 1.00 0.00 N flip ATOM 0 H GLN A 49 -11.761 0.342 4.020 1.00 0.00 H new ATOM 0 HA GLN A 49 -11.061 -0.538 6.557 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -11.173 -1.931 3.844 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.897 -2.809 5.335 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -13.272 -0.924 4.979 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.357 -2.620 4.547 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -11.769 -3.677 6.671 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -12.654 -3.403 8.175 1.00 0.00 H new ATOM 764 N MET A 50 -8.567 -0.615 4.399 1.00 0.00 N ATOM 765 CA MET A 50 -7.113 -0.736 4.306 1.00 0.00 C ATOM 766 C MET A 50 -6.421 0.398 5.059 1.00 0.00 C ATOM 767 O MET A 50 -5.413 0.180 5.733 1.00 0.00 O ATOM 768 CB MET A 50 -6.694 -0.689 2.836 1.00 0.00 C ATOM 769 CG MET A 50 -7.172 -1.955 2.125 1.00 0.00 C ATOM 770 SD MET A 50 -6.903 -1.780 0.342 1.00 0.00 S ATOM 771 CE MET A 50 -5.096 -1.753 0.381 1.00 0.00 C ATOM 0 H MET A 50 -9.031 -0.359 3.528 1.00 0.00 H new ATOM 0 HA MET A 50 -6.817 -1.684 4.754 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.118 0.192 2.355 1.00 0.00 H new ATOM 0 HB3 MET A 50 -5.610 -0.604 2.759 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.632 -2.823 2.502 1.00 0.00 H new ATOM 0 HG3 MET A 50 -8.229 -2.124 2.330 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.708 -1.917 -0.624 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.754 -0.785 0.748 1.00 0.00 H new ATOM 0 HE3 MET A 50 -4.735 -2.540 1.043 1.00 0.00 H new ATOM 781 N ILE A 51 -6.968 1.604 4.944 1.00 0.00 N ATOM 782 CA ILE A 51 -6.389 2.759 5.620 1.00 0.00 C ATOM 783 C ILE A 51 -6.556 2.649 7.133 1.00 0.00 C ATOM 784 O ILE A 51 -5.615 2.885 7.884 1.00 0.00 O ATOM 785 CB ILE A 51 -7.055 4.043 5.122 1.00 0.00 C ATOM 786 CG1 ILE A 51 -6.652 4.295 3.668 1.00 0.00 C ATOM 787 CG2 ILE A 51 -6.609 5.228 5.987 1.00 0.00 C ATOM 788 CD1 ILE A 51 -7.531 5.397 3.078 1.00 0.00 C ATOM 0 H ILE A 51 -7.803 1.806 4.395 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.324 2.787 5.391 1.00 0.00 H new ATOM 0 HB ILE A 51 -8.138 3.936 5.189 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.603 4.585 3.616 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.759 3.380 3.086 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.086 6.140 5.628 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.897 5.051 7.023 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -5.526 5.336 5.925 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -7.243 5.576 2.042 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -8.576 5.089 3.116 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.402 6.313 3.654 1.00 0.00 H new ATOM 800 N LYS A 52 -7.756 2.300 7.569 1.00 0.00 N ATOM 801 CA LYS A 52 -8.029 2.179 8.990 1.00 0.00 C ATOM 802 C LYS A 52 -7.187 1.052 9.595 1.00 0.00 C ATOM 803 O LYS A 52 -6.658 1.186 10.696 1.00 0.00 O ATOM 804 CB LYS A 52 -9.537 1.907 9.208 1.00 0.00 C ATOM 805 CG LYS A 52 -9.801 0.401 9.318 1.00 0.00 C ATOM 806 CD LYS A 52 -11.286 0.137 9.419 1.00 0.00 C ATOM 807 CE LYS A 52 -11.516 -1.369 9.556 1.00 0.00 C ATOM 808 NZ LYS A 52 -12.977 -1.635 9.645 1.00 0.00 N ATOM 0 H LYS A 52 -8.551 2.097 6.963 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.763 3.111 9.488 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.876 2.409 10.115 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -10.111 2.323 8.380 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -9.392 -0.112 8.448 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -9.292 -0.002 10.194 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -11.704 0.661 10.278 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -11.797 0.517 8.534 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -11.090 -1.893 8.700 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -11.011 -1.747 10.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -13.135 -2.647 9.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -13.384 -1.079 10.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -13.434 -1.365 8.751 1.00 0.00 H new ATOM 822 N GLU A 53 -7.118 -0.068 8.879 1.00 0.00 N ATOM 823 CA GLU A 53 -6.377 -1.217 9.357 1.00 0.00 C ATOM 824 C GLU A 53 -4.895 -0.892 9.385 1.00 0.00 C ATOM 825 O GLU A 53 -4.177 -1.306 10.293 1.00 0.00 O ATOM 826 CB GLU A 53 -6.649 -2.430 8.455 1.00 0.00 C ATOM 827 CG GLU A 53 -5.528 -3.455 8.618 1.00 0.00 C ATOM 828 CD GLU A 53 -5.959 -4.811 8.081 1.00 0.00 C ATOM 829 OE1 GLU A 53 -7.145 -4.998 7.881 1.00 0.00 O ATOM 830 OE2 GLU A 53 -5.094 -5.646 7.881 1.00 0.00 O ATOM 0 H GLU A 53 -7.566 -0.198 7.972 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.701 -1.462 10.368 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.607 -2.880 8.714 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.717 -2.113 7.414 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.638 -3.115 8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.259 -3.544 9.671 1.00 0.00 H new ATOM 837 N ALA A 54 -4.434 -0.182 8.363 1.00 0.00 N ATOM 838 CA ALA A 54 -3.027 0.168 8.268 1.00 0.00 C ATOM 839 C ALA A 54 -2.689 1.304 9.223 1.00 0.00 C ATOM 840 O ALA A 54 -1.694 1.248 9.946 1.00 0.00 O ATOM 841 CB ALA A 54 -2.687 0.586 6.834 1.00 0.00 C ATOM 0 H ALA A 54 -5.011 0.160 7.594 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.437 -0.707 8.542 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.630 0.847 6.772 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.898 -0.240 6.155 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -3.291 1.449 6.554 1.00 0.00 H new ATOM 847 N ASP A 55 -3.523 2.337 9.219 1.00 0.00 N ATOM 848 CA ASP A 55 -3.304 3.487 10.085 1.00 0.00 C ATOM 849 C ASP A 55 -3.555 3.118 11.539 1.00 0.00 C ATOM 850 O ASP A 55 -4.594 2.550 11.876 1.00 0.00 O ATOM 851 CB ASP A 55 -4.236 4.631 9.684 1.00 0.00 C ATOM 852 CG ASP A 55 -3.903 5.104 8.274 1.00 0.00 C ATOM 853 OD1 ASP A 55 -3.513 4.274 7.469 1.00 0.00 O ATOM 854 OD2 ASP A 55 -4.045 6.288 8.019 1.00 0.00 O ATOM 0 H ASP A 55 -4.352 2.401 8.629 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.267 3.805 9.974 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.273 4.299 9.730 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.134 5.458 10.387 1.00 0.00 H new ATOM 859 N LEU A 56 -2.596 3.445 12.403 1.00 0.00 N ATOM 860 CA LEU A 56 -2.727 3.145 13.830 1.00 0.00 C ATOM 861 C LEU A 56 -3.094 4.397 14.604 1.00 0.00 C ATOM 862 O LEU A 56 -3.365 4.335 15.803 1.00 0.00 O ATOM 863 CB LEU A 56 -1.408 2.582 14.364 1.00 0.00 C ATOM 864 CG LEU A 56 -1.041 1.315 13.582 1.00 0.00 C ATOM 865 CD1 LEU A 56 0.361 0.857 13.985 1.00 0.00 C ATOM 866 CD2 LEU A 56 -2.053 0.198 13.892 1.00 0.00 C ATOM 0 H LEU A 56 -1.727 3.913 12.145 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.518 2.406 13.959 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.617 3.325 14.266 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.501 2.353 15.426 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.063 1.533 12.514 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.623 -0.044 13.430 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.080 1.645 13.759 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.381 0.643 15.054 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -1.787 -0.699 13.333 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.037 -0.021 14.960 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.053 0.522 13.603 1.00 0.00 H new ATOM 878 N ASP A 57 -3.099 5.536 13.917 1.00 0.00 N ATOM 879 CA ASP A 57 -3.440 6.811 14.554 1.00 0.00 C ATOM 880 C ASP A 57 -4.666 7.427 13.894 1.00 0.00 C ATOM 881 O ASP A 57 -5.130 8.492 14.303 1.00 0.00 O ATOM 882 CB ASP A 57 -2.260 7.777 14.441 1.00 0.00 C ATOM 883 CG ASP A 57 -1.858 7.946 12.979 1.00 0.00 C ATOM 884 OD1 ASP A 57 -2.378 7.214 12.151 1.00 0.00 O ATOM 885 OD2 ASP A 57 -1.032 8.801 12.710 1.00 0.00 O ATOM 0 H ASP A 57 -2.873 5.606 12.925 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.662 6.625 15.605 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.530 8.744 14.866 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.415 7.400 15.017 1.00 0.00 H new ATOM 890 N GLY A 58 -5.189 6.752 12.875 1.00 0.00 N ATOM 891 CA GLY A 58 -6.365 7.248 12.166 1.00 0.00 C ATOM 892 C GLY A 58 -6.238 8.740 11.885 1.00 0.00 C ATOM 893 O GLY A 58 -7.121 9.526 12.235 1.00 0.00 O ATOM 0 H GLY A 58 -4.822 5.868 12.524 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.485 6.706 11.228 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.259 7.060 12.760 1.00 0.00 H new ATOM 897 N ASP A 59 -5.130 9.131 11.259 1.00 0.00 N ATOM 898 CA ASP A 59 -4.899 10.537 10.944 1.00 0.00 C ATOM 899 C ASP A 59 -5.595 10.916 9.643 1.00 0.00 C ATOM 900 O ASP A 59 -5.743 12.095 9.327 1.00 0.00 O ATOM 901 CB ASP A 59 -3.398 10.800 10.809 1.00 0.00 C ATOM 902 CG ASP A 59 -2.801 9.885 9.745 1.00 0.00 C ATOM 903 OD1 ASP A 59 -3.529 9.055 9.227 1.00 0.00 O ATOM 904 OD2 ASP A 59 -1.622 10.032 9.458 1.00 0.00 O ATOM 0 H ASP A 59 -4.385 8.500 10.963 1.00 0.00 H new ATOM 0 HA ASP A 59 -5.307 11.142 11.754 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.226 11.843 10.542 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.903 10.630 11.765 1.00 0.00 H new ATOM 909 N GLY A 60 -6.030 9.907 8.893 1.00 0.00 N ATOM 910 CA GLY A 60 -6.715 10.146 7.621 1.00 0.00 C ATOM 911 C GLY A 60 -5.778 9.901 6.447 1.00 0.00 C ATOM 912 O GLY A 60 -6.203 9.896 5.294 1.00 0.00 O ATOM 0 H GLY A 60 -5.923 8.923 9.139 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.583 9.491 7.542 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.085 11.171 7.589 1.00 0.00 H new ATOM 916 N GLN A 61 -4.496 9.695 6.746 1.00 0.00 N ATOM 917 CA GLN A 61 -3.503 9.447 5.700 1.00 0.00 C ATOM 918 C GLN A 61 -2.540 8.352 6.133 1.00 0.00 C ATOM 919 O GLN A 61 -2.267 8.184 7.324 1.00 0.00 O ATOM 920 CB GLN A 61 -2.726 10.729 5.405 1.00 0.00 C ATOM 921 CG GLN A 61 -2.040 11.219 6.683 1.00 0.00 C ATOM 922 CD GLN A 61 -1.313 12.531 6.412 1.00 0.00 C ATOM 923 OE1 GLN A 61 -1.063 12.886 5.181 1.00 0.00 O flip ATOM 924 NE2 GLN A 61 -0.962 13.251 7.346 1.00 0.00 N flip ATOM 0 H GLN A 61 -4.122 9.695 7.695 1.00 0.00 H new ATOM 0 HA GLN A 61 -4.021 9.124 4.797 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.983 10.546 4.629 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -3.401 11.496 5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -2.779 11.359 7.472 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.334 10.468 7.038 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -1.158 12.972 8.307 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -0.475 14.127 7.159 1.00 0.00 H new ATOM 933 N VAL A 62 -2.024 7.605 5.161 1.00 0.00 N ATOM 934 CA VAL A 62 -1.090 6.523 5.457 1.00 0.00 C ATOM 935 C VAL A 62 0.348 7.020 5.340 1.00 0.00 C ATOM 936 O VAL A 62 0.741 7.593 4.315 1.00 0.00 O ATOM 937 CB VAL A 62 -1.308 5.364 4.481 1.00 0.00 C ATOM 938 CG1 VAL A 62 -0.697 4.085 5.055 1.00 0.00 C ATOM 939 CG2 VAL A 62 -2.804 5.161 4.252 1.00 0.00 C ATOM 0 H VAL A 62 -2.234 7.727 4.170 1.00 0.00 H new ATOM 0 HA VAL A 62 -1.268 6.179 6.476 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.826 5.597 3.531 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.854 3.262 4.358 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.372 4.230 5.210 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.173 3.850 6.007 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.957 4.335 3.557 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.289 4.931 5.201 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.235 6.071 3.835 1.00 0.00 H new ATOM 949 N ASN A 63 1.128 6.801 6.400 1.00 0.00 N ATOM 950 CA ASN A 63 2.522 7.229 6.416 1.00 0.00 C ATOM 951 C ASN A 63 3.421 6.131 5.856 1.00 0.00 C ATOM 952 O ASN A 63 3.035 4.964 5.807 1.00 0.00 O ATOM 953 CB ASN A 63 2.952 7.560 7.845 1.00 0.00 C ATOM 954 CG ASN A 63 2.045 8.639 8.426 1.00 0.00 C ATOM 955 OD1 ASN A 63 1.821 9.670 7.793 1.00 0.00 O ATOM 956 ND2 ASN A 63 1.508 8.465 9.602 1.00 0.00 N ATOM 0 H ASN A 63 0.818 6.333 7.252 1.00 0.00 H new ATOM 0 HA ASN A 63 2.617 8.119 5.794 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.907 6.664 8.464 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.987 7.901 7.852 1.00 0.00 H new ATOM 0 HD21 ASN A 63 0.902 9.184 9.997 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.694 7.610 10.126 1.00 0.00 H new ATOM 963 N TYR A 64 4.618 6.516 5.429 1.00 0.00 N ATOM 964 CA TYR A 64 5.560 5.557 4.864 1.00 0.00 C ATOM 965 C TYR A 64 5.756 4.382 5.819 1.00 0.00 C ATOM 966 O TYR A 64 5.787 3.226 5.394 1.00 0.00 O ATOM 967 CB TYR A 64 6.908 6.237 4.614 1.00 0.00 C ATOM 968 CG TYR A 64 7.875 5.238 4.025 1.00 0.00 C ATOM 969 CD1 TYR A 64 8.584 4.370 4.865 1.00 0.00 C ATOM 970 CD2 TYR A 64 8.065 5.180 2.639 1.00 0.00 C ATOM 971 CE1 TYR A 64 9.480 3.445 4.319 1.00 0.00 C ATOM 972 CE2 TYR A 64 8.963 4.255 2.093 1.00 0.00 C ATOM 973 CZ TYR A 64 9.671 3.387 2.933 1.00 0.00 C ATOM 974 OH TYR A 64 10.554 2.474 2.396 1.00 0.00 O ATOM 0 H TYR A 64 4.957 7.477 5.463 1.00 0.00 H new ATOM 0 HA TYR A 64 5.157 5.188 3.921 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.781 7.080 3.935 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.305 6.636 5.548 1.00 0.00 H new ATOM 0 HD1 TYR A 64 8.439 4.415 5.934 1.00 0.00 H new ATOM 0 HD2 TYR A 64 7.519 5.849 1.991 1.00 0.00 H new ATOM 0 HE1 TYR A 64 10.025 2.775 4.967 1.00 0.00 H new ATOM 0 HE2 TYR A 64 9.110 4.211 1.024 1.00 0.00 H new ATOM 0 HH TYR A 64 10.566 2.566 1.420 1.00 0.00 H new ATOM 984 N GLU A 65 5.884 4.682 7.107 1.00 0.00 N ATOM 985 CA GLU A 65 6.079 3.639 8.109 1.00 0.00 C ATOM 986 C GLU A 65 4.887 2.681 8.110 1.00 0.00 C ATOM 987 O GLU A 65 5.047 1.465 8.183 1.00 0.00 O ATOM 988 CB GLU A 65 6.232 4.270 9.496 1.00 0.00 C ATOM 989 CG GLU A 65 7.278 5.384 9.431 1.00 0.00 C ATOM 990 CD GLU A 65 8.636 4.807 9.046 1.00 0.00 C ATOM 991 OE1 GLU A 65 8.825 3.618 9.230 1.00 0.00 O ATOM 992 OE2 GLU A 65 9.462 5.564 8.561 1.00 0.00 O ATOM 0 H GLU A 65 5.857 5.631 7.480 1.00 0.00 H new ATOM 0 HA GLU A 65 6.984 3.082 7.865 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.276 4.672 9.833 1.00 0.00 H new ATOM 0 HB3 GLU A 65 6.533 3.514 10.221 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.974 6.136 8.703 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.348 5.885 10.397 1.00 0.00 H new ATOM 999 N GLU A 66 3.690 3.238 8.037 1.00 0.00 N ATOM 1000 CA GLU A 66 2.482 2.421 8.020 1.00 0.00 C ATOM 1001 C GLU A 66 2.419 1.597 6.740 1.00 0.00 C ATOM 1002 O GLU A 66 2.000 0.447 6.747 1.00 0.00 O ATOM 1003 CB GLU A 66 1.242 3.311 8.109 1.00 0.00 C ATOM 1004 CG GLU A 66 1.186 3.972 9.485 1.00 0.00 C ATOM 1005 CD GLU A 66 0.020 4.953 9.545 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -0.711 5.033 8.572 1.00 0.00 O ATOM 1007 OE2 GLU A 66 -0.123 5.609 10.564 1.00 0.00 O ATOM 0 H GLU A 66 3.526 4.244 7.989 1.00 0.00 H new ATOM 0 HA GLU A 66 2.509 1.750 8.879 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.271 4.072 7.329 1.00 0.00 H new ATOM 0 HB3 GLU A 66 0.343 2.718 7.942 1.00 0.00 H new ATOM 0 HG2 GLU A 66 1.073 3.212 10.258 1.00 0.00 H new ATOM 0 HG3 GLU A 66 2.122 4.494 9.685 1.00 0.00 H new ATOM 1014 N PHE A 67 2.836 2.200 5.635 1.00 0.00 N ATOM 1015 CA PHE A 67 2.811 1.510 4.351 1.00 0.00 C ATOM 1016 C PHE A 67 3.848 0.395 4.294 1.00 0.00 C ATOM 1017 O PHE A 67 3.528 -0.749 3.976 1.00 0.00 O ATOM 1018 CB PHE A 67 3.097 2.506 3.223 1.00 0.00 C ATOM 1019 CG PHE A 67 3.090 1.783 1.894 1.00 0.00 C ATOM 1020 CD1 PHE A 67 1.874 1.462 1.278 1.00 0.00 C ATOM 1021 CD2 PHE A 67 4.299 1.436 1.276 1.00 0.00 C ATOM 1022 CE1 PHE A 67 1.866 0.795 0.047 1.00 0.00 C ATOM 1023 CE2 PHE A 67 4.290 0.768 0.046 1.00 0.00 C ATOM 1024 CZ PHE A 67 3.075 0.448 -0.569 1.00 0.00 C ATOM 0 H PHE A 67 3.192 3.155 5.600 1.00 0.00 H new ATOM 0 HA PHE A 67 1.820 1.071 4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 67 2.346 3.296 3.223 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.063 2.985 3.383 1.00 0.00 H new ATOM 0 HD1 PHE A 67 0.942 1.729 1.753 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.238 1.684 1.749 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.928 0.548 -0.427 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.222 0.499 -0.429 1.00 0.00 H new ATOM 0 HZ PHE A 67 3.069 -0.066 -1.519 1.00 0.00 H new ATOM 1034 N VAL A 68 5.094 0.735 4.595 1.00 0.00 N ATOM 1035 CA VAL A 68 6.170 -0.247 4.541 1.00 0.00 C ATOM 1036 C VAL A 68 5.919 -1.403 5.506 1.00 0.00 C ATOM 1037 O VAL A 68 6.030 -2.576 5.134 1.00 0.00 O ATOM 1038 CB VAL A 68 7.504 0.428 4.896 1.00 0.00 C ATOM 1039 CG1 VAL A 68 7.564 0.729 6.390 1.00 0.00 C ATOM 1040 CG2 VAL A 68 8.663 -0.495 4.515 1.00 0.00 C ATOM 0 H VAL A 68 5.383 1.672 4.876 1.00 0.00 H new ATOM 0 HA VAL A 68 6.209 -0.647 3.528 1.00 0.00 H new ATOM 0 HB VAL A 68 7.583 1.364 4.343 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.515 1.207 6.627 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.745 1.396 6.660 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.475 -0.201 6.952 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.609 -0.015 4.767 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.575 -1.434 5.062 1.00 0.00 H new ATOM 0 HG23 VAL A 68 8.632 -0.695 3.444 1.00 0.00 H new ATOM 1050 N LYS A 69 5.607 -1.065 6.746 1.00 0.00 N ATOM 1051 CA LYS A 69 5.378 -2.079 7.765 1.00 0.00 C ATOM 1052 C LYS A 69 4.221 -2.984 7.365 1.00 0.00 C ATOM 1053 O LYS A 69 4.301 -4.207 7.493 1.00 0.00 O ATOM 1054 CB LYS A 69 5.089 -1.409 9.117 1.00 0.00 C ATOM 1055 CG LYS A 69 3.627 -0.962 9.179 1.00 0.00 C ATOM 1056 CD LYS A 69 3.394 -0.115 10.421 1.00 0.00 C ATOM 1057 CE LYS A 69 3.788 -0.914 11.661 1.00 0.00 C ATOM 1058 NZ LYS A 69 3.367 -2.335 11.494 1.00 0.00 N ATOM 0 H LYS A 69 5.507 -0.103 7.071 1.00 0.00 H new ATOM 0 HA LYS A 69 6.276 -2.690 7.859 1.00 0.00 H new ATOM 0 HB2 LYS A 69 5.300 -2.105 9.929 1.00 0.00 H new ATOM 0 HB3 LYS A 69 5.746 -0.550 9.254 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.375 -0.390 8.286 1.00 0.00 H new ATOM 0 HG3 LYS A 69 2.972 -1.833 9.195 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.980 0.802 10.364 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.346 0.180 10.482 1.00 0.00 H new ATOM 0 HE2 LYS A 69 4.866 -0.859 11.814 1.00 0.00 H new ATOM 0 HE3 LYS A 69 3.318 -0.486 12.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 3.203 -2.760 12.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 2.490 -2.374 10.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 4.115 -2.863 11.000 1.00 0.00 H new ATOM 1072 N MET A 70 3.143 -2.370 6.887 1.00 0.00 N ATOM 1073 CA MET A 70 1.977 -3.127 6.471 1.00 0.00 C ATOM 1074 C MET A 70 2.306 -3.995 5.274 1.00 0.00 C ATOM 1075 O MET A 70 1.838 -5.123 5.173 1.00 0.00 O ATOM 1076 CB MET A 70 0.832 -2.170 6.117 1.00 0.00 C ATOM 1077 CG MET A 70 0.146 -1.668 7.394 1.00 0.00 C ATOM 1078 SD MET A 70 -0.565 -3.062 8.312 1.00 0.00 S ATOM 1079 CE MET A 70 -1.716 -3.619 7.032 1.00 0.00 C ATOM 0 H MET A 70 3.057 -1.359 6.780 1.00 0.00 H new ATOM 0 HA MET A 70 1.669 -3.770 7.296 1.00 0.00 H new ATOM 0 HB2 MET A 70 1.218 -1.325 5.547 1.00 0.00 H new ATOM 0 HB3 MET A 70 0.107 -2.679 5.482 1.00 0.00 H new ATOM 0 HG2 MET A 70 0.866 -1.141 8.019 1.00 0.00 H new ATOM 0 HG3 MET A 70 -0.637 -0.954 7.138 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.572 -4.106 7.499 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.058 -2.762 6.453 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.212 -4.325 6.372 1.00 0.00 H new ATOM 1089 N MET A 71 3.114 -3.466 4.372 1.00 0.00 N ATOM 1090 CA MET A 71 3.501 -4.210 3.179 1.00 0.00 C ATOM 1091 C MET A 71 4.262 -5.473 3.558 1.00 0.00 C ATOM 1092 O MET A 71 4.129 -6.505 2.898 1.00 0.00 O ATOM 1093 CB MET A 71 4.370 -3.328 2.275 1.00 0.00 C ATOM 1094 CG MET A 71 3.484 -2.395 1.445 1.00 0.00 C ATOM 1095 SD MET A 71 2.544 -3.367 0.242 1.00 0.00 S ATOM 1096 CE MET A 71 3.746 -3.290 -1.103 1.00 0.00 C ATOM 0 H MET A 71 3.514 -2.530 4.439 1.00 0.00 H new ATOM 0 HA MET A 71 2.598 -4.498 2.641 1.00 0.00 H new ATOM 0 HB2 MET A 71 5.062 -2.742 2.881 1.00 0.00 H new ATOM 0 HB3 MET A 71 4.973 -3.952 1.616 1.00 0.00 H new ATOM 0 HG2 MET A 71 2.804 -1.847 2.097 1.00 0.00 H new ATOM 0 HG3 MET A 71 4.098 -1.655 0.931 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.450 -3.977 -1.896 1.00 0.00 H new ATOM 0 HE2 MET A 71 3.785 -2.275 -1.498 1.00 0.00 H new ATOM 0 HE3 MET A 71 4.730 -3.571 -0.728 1.00 0.00 H new ATOM 1106 N MET A 72 5.059 -5.385 4.618 1.00 0.00 N ATOM 1107 CA MET A 72 5.829 -6.537 5.078 1.00 0.00 C ATOM 1108 C MET A 72 4.958 -7.451 5.938 1.00 0.00 C ATOM 1109 O MET A 72 4.838 -8.644 5.669 1.00 0.00 O ATOM 1110 CB MET A 72 7.035 -6.067 5.887 1.00 0.00 C ATOM 1111 CG MET A 72 8.035 -5.386 4.951 1.00 0.00 C ATOM 1112 SD MET A 72 9.421 -4.743 5.917 1.00 0.00 S ATOM 1113 CE MET A 72 10.223 -3.821 4.581 1.00 0.00 C ATOM 0 H MET A 72 5.189 -4.537 5.170 1.00 0.00 H new ATOM 0 HA MET A 72 6.173 -7.095 4.207 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.718 -5.374 6.666 1.00 0.00 H new ATOM 0 HB3 MET A 72 7.505 -6.914 6.387 1.00 0.00 H new ATOM 0 HG2 MET A 72 8.395 -6.096 4.207 1.00 0.00 H new ATOM 0 HG3 MET A 72 7.548 -4.575 4.409 1.00 0.00 H new ATOM 0 HE1 MET A 72 10.900 -3.080 5.006 1.00 0.00 H new ATOM 0 HE2 MET A 72 10.787 -4.509 3.952 1.00 0.00 H new ATOM 0 HE3 MET A 72 9.465 -3.318 3.980 1.00 0.00 H new ATOM 1123 N THR A 73 4.347 -6.875 6.969 1.00 0.00 N ATOM 1124 CA THR A 73 3.482 -7.643 7.862 1.00 0.00 C ATOM 1125 C THR A 73 2.545 -8.536 7.056 1.00 0.00 C ATOM 1126 O THR A 73 2.035 -9.534 7.564 1.00 0.00 O ATOM 1127 CB THR A 73 2.665 -6.697 8.744 1.00 0.00 C ATOM 1128 OG1 THR A 73 3.537 -5.763 9.366 1.00 0.00 O ATOM 1129 CG2 THR A 73 1.928 -7.502 9.816 1.00 0.00 C ATOM 0 H THR A 73 4.433 -5.887 7.207 1.00 0.00 H new ATOM 0 HA THR A 73 4.108 -8.271 8.496 1.00 0.00 H new ATOM 0 HB THR A 73 1.938 -6.165 8.131 1.00 0.00 H new ATOM 0 HG1 THR A 73 3.643 -4.979 8.788 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.347 -6.826 10.443 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.260 -8.218 9.338 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.652 -8.036 10.432 1.00 0.00 H new ATOM 1137 N VAL A 74 2.328 -8.173 5.799 1.00 0.00 N ATOM 1138 CA VAL A 74 1.453 -8.954 4.931 1.00 0.00 C ATOM 1139 C VAL A 74 1.975 -10.377 4.786 1.00 0.00 C ATOM 1140 O VAL A 74 1.208 -11.336 4.859 1.00 0.00 O ATOM 1141 CB VAL A 74 1.356 -8.285 3.552 1.00 0.00 C ATOM 1142 CG1 VAL A 74 0.751 -9.268 2.541 1.00 0.00 C ATOM 1143 CG2 VAL A 74 0.455 -7.026 3.648 1.00 0.00 C ATOM 0 H VAL A 74 2.741 -7.351 5.359 1.00 0.00 H new ATOM 0 HA VAL A 74 0.461 -8.995 5.380 1.00 0.00 H new ATOM 0 HB VAL A 74 2.354 -7.995 3.223 1.00 0.00 H new ATOM 0 HG11 VAL A 74 0.684 -8.790 1.564 1.00 0.00 H new ATOM 0 HG12 VAL A 74 1.384 -10.152 2.469 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -0.246 -9.561 2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 74 0.387 -6.552 2.669 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -0.542 -7.316 3.981 1.00 0.00 H new ATOM 0 HG23 VAL A 74 0.886 -6.324 4.362 1.00 0.00 H new ATOM 1205 N GLY A 80 -4.702 -7.839 5.734 1.00 0.00 N ATOM 1206 CA GLY A 80 -6.150 -7.783 5.572 1.00 0.00 C ATOM 1207 C GLY A 80 -6.567 -8.351 4.223 1.00 0.00 C ATOM 1208 O GLY A 80 -5.843 -9.143 3.622 1.00 0.00 O ATOM 0 HA2 GLY A 80 -6.632 -8.345 6.372 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -6.490 -6.751 5.658 1.00 0.00 H new ATOM 1212 N ASN A 81 -7.741 -7.944 3.752 1.00 0.00 N ATOM 1213 CA ASN A 81 -8.247 -8.420 2.466 1.00 0.00 C ATOM 1214 C ASN A 81 -7.809 -7.489 1.337 1.00 0.00 C ATOM 1215 O ASN A 81 -7.508 -7.939 0.227 1.00 0.00 O ATOM 1216 CB ASN A 81 -9.775 -8.491 2.505 1.00 0.00 C ATOM 1217 CG ASN A 81 -10.349 -7.178 3.026 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -10.289 -6.158 2.340 1.00 0.00 O ATOM 1219 ND2 ASN A 81 -10.902 -7.143 4.208 1.00 0.00 N ATOM 0 H ASN A 81 -8.357 -7.291 4.236 1.00 0.00 H new ATOM 0 HA ASN A 81 -7.838 -9.413 2.280 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -10.163 -8.695 1.507 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -10.092 -9.314 3.145 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -11.286 -6.268 4.566 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -10.950 -7.990 4.774 1.00 0.00 H new ATOM 1226 N GLY A 82 -7.765 -6.189 1.628 1.00 0.00 N ATOM 1227 CA GLY A 82 -7.361 -5.214 0.628 1.00 0.00 C ATOM 1228 C GLY A 82 -5.848 -5.231 0.413 1.00 0.00 C ATOM 1229 O GLY A 82 -5.369 -5.325 -0.726 1.00 0.00 O ATOM 0 H GLY A 82 -8.002 -5.795 2.538 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -7.866 -5.426 -0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -7.675 -4.218 0.941 1.00 0.00 H new ATOM 1233 N TRP A 83 -5.099 -5.146 1.510 1.00 0.00 N ATOM 1234 CA TRP A 83 -3.646 -5.159 1.431 1.00 0.00 C ATOM 1235 C TRP A 83 -3.164 -6.462 0.799 1.00 0.00 C ATOM 1236 O TRP A 83 -2.248 -6.466 -0.024 1.00 0.00 O ATOM 1237 CB TRP A 83 -3.045 -5.005 2.829 1.00 0.00 C ATOM 1238 CG TRP A 83 -3.310 -3.625 3.336 1.00 0.00 C ATOM 1239 CD1 TRP A 83 -4.175 -3.315 4.328 1.00 0.00 C ATOM 1240 CD2 TRP A 83 -2.728 -2.365 2.891 1.00 0.00 C ATOM 1241 NE1 TRP A 83 -4.157 -1.946 4.524 1.00 0.00 N ATOM 1242 CE2 TRP A 83 -3.281 -1.316 3.662 1.00 0.00 C ATOM 1243 CE3 TRP A 83 -1.783 -2.035 1.904 1.00 0.00 C ATOM 1244 CZ2 TRP A 83 -2.909 0.014 3.462 1.00 0.00 C ATOM 1245 CZ3 TRP A 83 -1.407 -0.697 1.699 1.00 0.00 C ATOM 1246 CH2 TRP A 83 -1.969 0.325 2.476 1.00 0.00 C ATOM 0 H TRP A 83 -5.473 -5.068 2.456 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.321 -4.325 0.809 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.478 -5.742 3.506 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.972 -5.193 2.798 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -4.781 -4.021 4.877 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -4.722 -1.461 5.221 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -1.343 -2.815 1.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.344 0.797 4.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -0.680 -0.454 0.938 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.676 1.352 2.313 1.00 0.00 H new ATOM 1257 N SER A 84 -3.790 -7.569 1.190 1.00 0.00 N ATOM 1258 CA SER A 84 -3.425 -8.873 0.650 1.00 0.00 C ATOM 1259 C SER A 84 -3.766 -8.942 -0.833 1.00 0.00 C ATOM 1260 O SER A 84 -3.057 -9.574 -1.611 1.00 0.00 O ATOM 1261 CB SER A 84 -4.167 -9.979 1.402 1.00 0.00 C ATOM 1262 OG SER A 84 -3.953 -11.220 0.743 1.00 0.00 O ATOM 0 H SER A 84 -4.547 -7.589 1.874 1.00 0.00 H new ATOM 0 HA SER A 84 -2.351 -9.014 0.775 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.813 -10.035 2.431 1.00 0.00 H new ATOM 0 HB3 SER A 84 -5.233 -9.755 1.443 1.00 0.00 H new ATOM 0 HG SER A 84 -4.426 -11.931 1.223 1.00 0.00 H new ATOM 1268 N ARG A 85 -4.861 -8.285 -1.217 1.00 0.00 N ATOM 1269 CA ARG A 85 -5.282 -8.279 -2.617 1.00 0.00 C ATOM 1270 C ARG A 85 -4.226 -7.618 -3.493 1.00 0.00 C ATOM 1271 O ARG A 85 -3.905 -8.110 -4.578 1.00 0.00 O ATOM 1272 CB ARG A 85 -6.607 -7.531 -2.755 1.00 0.00 C ATOM 1273 CG ARG A 85 -7.090 -7.609 -4.203 1.00 0.00 C ATOM 1274 CD ARG A 85 -8.470 -6.960 -4.318 1.00 0.00 C ATOM 1275 NE ARG A 85 -8.919 -6.976 -5.706 1.00 0.00 N ATOM 1276 CZ ARG A 85 -9.512 -8.047 -6.225 1.00 0.00 C ATOM 1277 NH1 ARG A 85 -9.697 -9.109 -5.490 1.00 0.00 N ATOM 1278 NH2 ARG A 85 -9.907 -8.036 -7.469 1.00 0.00 N ATOM 0 H ARG A 85 -5.465 -7.757 -0.587 1.00 0.00 H new ATOM 0 HA ARG A 85 -5.410 -9.311 -2.945 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -7.352 -7.965 -2.088 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -6.481 -6.490 -2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -6.383 -7.103 -4.861 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -7.138 -8.649 -4.526 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -9.184 -7.493 -3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -8.429 -5.934 -3.953 1.00 0.00 H new ATOM 0 HE ARG A 85 -8.776 -6.151 -6.289 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -9.387 -9.117 -4.518 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -10.152 -9.931 -5.887 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -9.761 -7.206 -8.043 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -10.362 -8.858 -7.867 1.00 0.00 H new ATOM 1292 N LEU A 86 -3.683 -6.505 -3.015 1.00 0.00 N ATOM 1293 CA LEU A 86 -2.653 -5.794 -3.759 1.00 0.00 C ATOM 1294 C LEU A 86 -1.341 -6.575 -3.747 1.00 0.00 C ATOM 1295 O LEU A 86 -0.605 -6.596 -4.733 1.00 0.00 O ATOM 1296 CB LEU A 86 -2.435 -4.402 -3.160 1.00 0.00 C ATOM 1297 CG LEU A 86 -1.356 -3.651 -3.953 1.00 0.00 C ATOM 1298 CD1 LEU A 86 -1.835 -3.429 -5.397 1.00 0.00 C ATOM 1299 CD2 LEU A 86 -1.082 -2.304 -3.288 1.00 0.00 C ATOM 0 H LEU A 86 -3.936 -6.079 -2.124 1.00 0.00 H new ATOM 0 HA LEU A 86 -2.987 -5.691 -4.792 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.368 -3.839 -3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -2.135 -4.490 -2.116 1.00 0.00 H new ATOM 0 HG LEU A 86 -0.440 -4.241 -3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -1.067 -2.896 -5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -2.025 -4.393 -5.869 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -2.753 -2.841 -5.390 1.00 0.00 H new ATOM 0 HD21 LEU A 86 -0.316 -1.770 -3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -1.998 -1.713 -3.271 1.00 0.00 H new ATOM 0 HD23 LEU A 86 -0.736 -2.466 -2.267 1.00 0.00 H new ATOM 1311 N ARG A 87 -1.037 -7.183 -2.608 1.00 0.00 N ATOM 1312 CA ARG A 87 0.195 -7.939 -2.465 1.00 0.00 C ATOM 1313 C ARG A 87 0.092 -9.281 -3.181 1.00 0.00 C ATOM 1314 O ARG A 87 1.101 -9.940 -3.432 1.00 0.00 O ATOM 1315 CB ARG A 87 0.504 -8.158 -0.967 1.00 0.00 C ATOM 1316 CG ARG A 87 1.811 -7.446 -0.597 1.00 0.00 C ATOM 1317 CD ARG A 87 2.999 -8.196 -1.236 1.00 0.00 C ATOM 1318 NE ARG A 87 3.962 -7.236 -1.767 1.00 0.00 N ATOM 1319 CZ ARG A 87 4.966 -6.782 -1.026 1.00 0.00 C ATOM 1320 NH1 ARG A 87 5.097 -7.189 0.208 1.00 0.00 N ATOM 1321 NH2 ARG A 87 5.819 -5.932 -1.528 1.00 0.00 N ATOM 0 H ARG A 87 -1.625 -7.166 -1.775 1.00 0.00 H new ATOM 0 HA ARG A 87 1.006 -7.371 -2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -0.315 -7.775 -0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 87 0.587 -9.224 -0.755 1.00 0.00 H new ATOM 0 HG2 ARG A 87 1.788 -6.414 -0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 87 1.927 -7.414 0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 87 3.479 -8.834 -0.494 1.00 0.00 H new ATOM 0 HD3 ARG A 87 2.643 -8.847 -2.034 1.00 0.00 H new ATOM 0 HE ARG A 87 3.862 -6.907 -2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 87 4.429 -7.853 0.599 1.00 0.00 H new ATOM 0 HH12 ARG A 87 5.867 -6.843 0.780 1.00 0.00 H new ATOM 0 HH21 ARG A 87 5.716 -5.615 -2.492 1.00 0.00 H new ATOM 0 HH22 ARG A 87 6.589 -5.585 -0.957 1.00 0.00 H new ATOM 1335 N ARG A 88 -1.132 -9.680 -3.489 1.00 0.00 N ATOM 1336 CA ARG A 88 -1.355 -10.951 -4.164 1.00 0.00 C ATOM 1337 C ARG A 88 -0.973 -10.861 -5.634 1.00 0.00 C ATOM 1338 O ARG A 88 -0.256 -11.719 -6.155 1.00 0.00 O ATOM 1339 CB ARG A 88 -2.827 -11.350 -4.050 1.00 0.00 C ATOM 1340 CG ARG A 88 -3.037 -12.728 -4.678 1.00 0.00 C ATOM 1341 CD ARG A 88 -4.497 -13.152 -4.504 1.00 0.00 C ATOM 1342 NE ARG A 88 -4.674 -14.534 -4.936 1.00 0.00 N ATOM 1343 CZ ARG A 88 -5.887 -15.060 -5.072 1.00 0.00 C ATOM 1344 NH1 ARG A 88 -6.944 -14.339 -4.817 1.00 0.00 N ATOM 1345 NH2 ARG A 88 -6.021 -16.300 -5.459 1.00 0.00 N ATOM 0 H ARG A 88 -1.979 -9.149 -3.285 1.00 0.00 H new ATOM 0 HA ARG A 88 -0.729 -11.703 -3.684 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -3.129 -11.367 -3.003 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -3.454 -10.612 -4.551 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -2.779 -12.700 -5.737 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -2.377 -13.458 -4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -4.791 -13.049 -3.460 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -5.146 -12.496 -5.084 1.00 0.00 H new ATOM 0 HE ARG A 88 -3.854 -15.106 -5.137 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -6.840 -13.371 -4.513 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -7.875 -14.743 -4.922 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -5.195 -16.865 -5.657 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -6.952 -16.704 -5.563 1.00 0.00 H new