USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 364 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 14 SER OG : rot 180:sc= -0.0728 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -145:sc= -0.164 (180deg=-1.06) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc=-0.00483 X(o=-0.0048,f=0) USER MOD Single : A 27 ASN :FLIP amide:sc=-7.94e-05 F(o=-0.52,f=-7.9e-05) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -78:sc= 1.2 USER MOD Single : A 31 THR OG1 : rot -66:sc= 0.46 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= 0.351 X(o=0.35,f=0) USER MOD Single : A 39 MET CE :methyl -129:sc= 0 (180deg=-1.91) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.286 X(o=-0.29,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 138 N LYS A 9 113.207 -2.542 4.416 1.00 0.00 N ATOM 139 CA LYS A 9 114.367 -3.152 3.778 1.00 0.00 C ATOM 140 C LYS A 9 115.534 -2.173 3.721 1.00 0.00 C ATOM 141 O LYS A 9 116.661 -2.511 4.083 1.00 0.00 O ATOM 142 CB LYS A 9 114.009 -3.625 2.367 1.00 0.00 C ATOM 143 CG LYS A 9 113.552 -5.073 2.308 1.00 0.00 C ATOM 144 CD LYS A 9 112.831 -5.376 1.005 1.00 0.00 C ATOM 145 CE LYS A 9 113.802 -5.823 -0.076 1.00 0.00 C ATOM 146 NZ LYS A 9 113.869 -7.305 -0.186 1.00 0.00 N ATOM 0 HA LYS A 9 114.669 -4.012 4.375 1.00 0.00 H new ATOM 0 HB2 LYS A 9 113.220 -2.987 1.968 1.00 0.00 H new ATOM 0 HB3 LYS A 9 114.877 -3.500 1.720 1.00 0.00 H new ATOM 0 HG2 LYS A 9 114.414 -5.732 2.410 1.00 0.00 H new ATOM 0 HG3 LYS A 9 112.890 -5.281 3.149 1.00 0.00 H new ATOM 0 HD2 LYS A 9 112.087 -6.155 1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 9 112.294 -4.489 0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 9 113.497 -5.402 -1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 9 114.795 -5.430 0.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 114.542 -7.568 -0.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 114.185 -7.706 0.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 112.927 -7.679 -0.421 1.00 0.00 H new ATOM 160 N PHE A 10 115.256 -0.956 3.263 1.00 0.00 N ATOM 161 CA PHE A 10 116.282 0.074 3.159 1.00 0.00 C ATOM 162 C PHE A 10 116.886 0.381 4.526 1.00 0.00 C ATOM 163 O PHE A 10 118.061 0.735 4.631 1.00 0.00 O ATOM 164 CB PHE A 10 115.695 1.350 2.550 1.00 0.00 C ATOM 165 CG PHE A 10 116.694 2.161 1.777 1.00 0.00 C ATOM 166 CD1 PHE A 10 117.688 2.869 2.433 1.00 0.00 C ATOM 167 CD2 PHE A 10 116.638 2.216 0.393 1.00 0.00 C ATOM 168 CE1 PHE A 10 118.608 3.617 1.722 1.00 0.00 C ATOM 169 CE2 PHE A 10 117.556 2.963 -0.322 1.00 0.00 C ATOM 170 CZ PHE A 10 118.542 3.664 0.343 1.00 0.00 C ATOM 0 H PHE A 10 114.329 -0.660 2.958 1.00 0.00 H new ATOM 0 HA PHE A 10 117.072 -0.301 2.508 1.00 0.00 H new ATOM 0 HB2 PHE A 10 114.869 1.082 1.891 1.00 0.00 H new ATOM 0 HB3 PHE A 10 115.279 1.965 3.348 1.00 0.00 H new ATOM 0 HD1 PHE A 10 117.745 2.836 3.511 1.00 0.00 H new ATOM 0 HD2 PHE A 10 115.869 1.669 -0.133 1.00 0.00 H new ATOM 0 HE1 PHE A 10 119.378 4.165 2.245 1.00 0.00 H new ATOM 0 HE2 PHE A 10 117.502 2.998 -1.400 1.00 0.00 H new ATOM 0 HZ PHE A 10 119.260 4.248 -0.214 1.00 0.00 H new ATOM 180 N ARG A 11 116.076 0.239 5.570 1.00 0.00 N ATOM 181 CA ARG A 11 116.528 0.499 6.933 1.00 0.00 C ATOM 182 C ARG A 11 117.726 -0.380 7.282 1.00 0.00 C ATOM 183 O ARG A 11 118.678 0.074 7.917 1.00 0.00 O ATOM 184 CB ARG A 11 115.390 0.249 7.924 1.00 0.00 C ATOM 185 CG ARG A 11 115.790 0.436 9.379 1.00 0.00 C ATOM 186 CD ARG A 11 114.937 -0.416 10.305 1.00 0.00 C ATOM 187 NE ARG A 11 115.607 -0.682 11.576 1.00 0.00 N ATOM 188 CZ ARG A 11 115.810 0.239 12.514 1.00 0.00 C ATOM 189 NH1 ARG A 11 115.397 1.487 12.331 1.00 0.00 N ATOM 190 NH2 ARG A 11 116.428 -0.089 13.641 1.00 0.00 N ATOM 0 H ARG A 11 115.102 -0.055 5.499 1.00 0.00 H new ATOM 0 HA ARG A 11 116.834 1.543 6.998 1.00 0.00 H new ATOM 0 HB2 ARG A 11 114.566 0.924 7.694 1.00 0.00 H new ATOM 0 HB3 ARG A 11 115.018 -0.766 7.787 1.00 0.00 H new ATOM 0 HG2 ARG A 11 116.840 0.173 9.505 1.00 0.00 H new ATOM 0 HG3 ARG A 11 115.689 1.486 9.653 1.00 0.00 H new ATOM 0 HD2 ARG A 11 113.990 0.090 10.493 1.00 0.00 H new ATOM 0 HD3 ARG A 11 114.702 -1.361 9.814 1.00 0.00 H new ATOM 0 HE ARG A 11 115.939 -1.630 11.754 1.00 0.00 H new ATOM 0 HH11 ARG A 11 114.921 1.745 11.467 1.00 0.00 H new ATOM 0 HH12 ARG A 11 115.556 2.188 13.055 1.00 0.00 H new ATOM 0 HH21 ARG A 11 116.747 -1.047 13.788 1.00 0.00 H new ATOM 0 HH22 ARG A 11 116.584 0.616 14.361 1.00 0.00 H new ATOM 204 N LYS A 12 117.670 -1.639 6.865 1.00 0.00 N ATOM 205 CA LYS A 12 118.746 -2.584 7.135 1.00 0.00 C ATOM 206 C LYS A 12 120.064 -2.100 6.537 1.00 0.00 C ATOM 207 O LYS A 12 121.141 -2.443 7.025 1.00 0.00 O ATOM 208 CB LYS A 12 118.393 -3.962 6.574 1.00 0.00 C ATOM 209 CG LYS A 12 118.875 -5.113 7.441 1.00 0.00 C ATOM 210 CD LYS A 12 117.827 -5.515 8.466 1.00 0.00 C ATOM 211 CE LYS A 12 116.855 -6.537 7.899 1.00 0.00 C ATOM 212 NZ LYS A 12 115.688 -5.887 7.242 1.00 0.00 N ATOM 0 H LYS A 12 116.889 -2.030 6.338 1.00 0.00 H new ATOM 0 HA LYS A 12 118.867 -2.658 8.216 1.00 0.00 H new ATOM 0 HB2 LYS A 12 117.311 -4.032 6.460 1.00 0.00 H new ATOM 0 HB3 LYS A 12 118.826 -4.062 5.579 1.00 0.00 H new ATOM 0 HG2 LYS A 12 119.116 -5.969 6.810 1.00 0.00 H new ATOM 0 HG3 LYS A 12 119.794 -4.825 7.952 1.00 0.00 H new ATOM 0 HD2 LYS A 12 118.318 -5.928 9.347 1.00 0.00 H new ATOM 0 HD3 LYS A 12 117.278 -4.632 8.792 1.00 0.00 H new ATOM 0 HE2 LYS A 12 117.373 -7.169 7.177 1.00 0.00 H new ATOM 0 HE3 LYS A 12 116.505 -7.188 8.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 114.837 -6.464 7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 115.543 -4.941 7.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 115.867 -5.802 6.221 1.00 0.00 H new ATOM 226 N ILE A 13 119.973 -1.300 5.480 1.00 0.00 N ATOM 227 CA ILE A 13 121.160 -0.769 4.819 1.00 0.00 C ATOM 228 C ILE A 13 121.976 0.096 5.776 1.00 0.00 C ATOM 229 O ILE A 13 121.627 1.246 6.038 1.00 0.00 O ATOM 230 CB ILE A 13 120.789 0.064 3.576 1.00 0.00 C ATOM 231 CG1 ILE A 13 119.898 -0.750 2.635 1.00 0.00 C ATOM 232 CG2 ILE A 13 122.046 0.527 2.852 1.00 0.00 C ATOM 233 CD1 ILE A 13 120.585 -1.962 2.046 1.00 0.00 C ATOM 0 H ILE A 13 119.090 -1.005 5.063 1.00 0.00 H new ATOM 0 HA ILE A 13 121.758 -1.624 4.504 1.00 0.00 H new ATOM 0 HB ILE A 13 120.235 0.944 3.901 1.00 0.00 H new ATOM 0 HG12 ILE A 13 119.011 -1.074 3.179 1.00 0.00 H new ATOM 0 HG13 ILE A 13 119.557 -0.106 1.824 1.00 0.00 H new ATOM 0 HG21 ILE A 13 121.767 1.114 1.977 1.00 0.00 H new ATOM 0 HG22 ILE A 13 122.647 1.140 3.523 1.00 0.00 H new ATOM 0 HG23 ILE A 13 122.625 -0.341 2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 13 119.893 -2.490 1.390 1.00 0.00 H new ATOM 0 HD12 ILE A 13 121.456 -1.644 1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 13 120.902 -2.627 2.849 1.00 0.00 H new ATOM 245 N SER A 14 123.064 -0.468 6.291 1.00 0.00 N ATOM 246 CA SER A 14 123.931 0.250 7.218 1.00 0.00 C ATOM 247 C SER A 14 125.079 0.924 6.476 1.00 0.00 C ATOM 248 O SER A 14 125.452 2.057 6.783 1.00 0.00 O ATOM 249 CB SER A 14 124.481 -0.705 8.277 1.00 0.00 C ATOM 250 OG SER A 14 125.594 -1.432 7.783 1.00 0.00 O ATOM 0 H SER A 14 123.366 -1.420 6.082 1.00 0.00 H new ATOM 0 HA SER A 14 123.338 1.022 7.709 1.00 0.00 H new ATOM 0 HB2 SER A 14 124.776 -0.141 9.162 1.00 0.00 H new ATOM 0 HB3 SER A 14 123.699 -1.398 8.587 1.00 0.00 H new ATOM 0 HG SER A 14 125.927 -2.034 8.481 1.00 0.00 H new ATOM 256 N SER A 15 125.639 0.220 5.497 1.00 0.00 N ATOM 257 CA SER A 15 126.747 0.750 4.711 1.00 0.00 C ATOM 258 C SER A 15 126.234 1.541 3.512 1.00 0.00 C ATOM 259 O SER A 15 125.216 1.191 2.916 1.00 0.00 O ATOM 260 CB SER A 15 127.652 -0.389 4.237 1.00 0.00 C ATOM 261 OG SER A 15 128.292 -1.021 5.332 1.00 0.00 O ATOM 0 H SER A 15 125.343 -0.719 5.229 1.00 0.00 H new ATOM 0 HA SER A 15 127.323 1.423 5.347 1.00 0.00 H new ATOM 0 HB2 SER A 15 127.062 -1.121 3.685 1.00 0.00 H new ATOM 0 HB3 SER A 15 128.402 0.001 3.549 1.00 0.00 H new ATOM 0 HG SER A 15 128.863 -1.746 5.003 1.00 0.00 H new ATOM 267 N LEU A 16 126.945 2.607 3.164 1.00 0.00 N ATOM 268 CA LEU A 16 126.562 3.447 2.036 1.00 0.00 C ATOM 269 C LEU A 16 126.733 2.699 0.718 1.00 0.00 C ATOM 270 O LEU A 16 125.992 2.928 -0.238 1.00 0.00 O ATOM 271 CB LEU A 16 127.394 4.729 2.020 1.00 0.00 C ATOM 272 CG LEU A 16 126.867 5.834 1.100 1.00 0.00 C ATOM 273 CD1 LEU A 16 127.126 7.204 1.708 1.00 0.00 C ATOM 274 CD2 LEU A 16 127.505 5.730 -0.275 1.00 0.00 C ATOM 0 H LEU A 16 127.791 2.910 3.647 1.00 0.00 H new ATOM 0 HA LEU A 16 125.510 3.708 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 16 127.450 5.120 3.036 1.00 0.00 H new ATOM 0 HB3 LEU A 16 128.411 4.480 1.717 1.00 0.00 H new ATOM 0 HG LEU A 16 125.790 5.706 0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 16 126.745 7.976 1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 16 126.621 7.276 2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 16 128.198 7.343 1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 16 127.119 6.523 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 16 128.586 5.832 -0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 16 127.268 4.761 -0.714 1.00 0.00 H new ATOM 286 N GLU A 17 127.715 1.805 0.673 1.00 0.00 N ATOM 287 CA GLU A 17 127.983 1.022 -0.528 1.00 0.00 C ATOM 288 C GLU A 17 126.766 0.193 -0.921 1.00 0.00 C ATOM 289 O GLU A 17 126.514 -0.039 -2.103 1.00 0.00 O ATOM 290 CB GLU A 17 129.189 0.109 -0.309 1.00 0.00 C ATOM 291 CG GLU A 17 129.054 -0.785 0.911 1.00 0.00 C ATOM 292 CD GLU A 17 130.377 -1.018 1.613 1.00 0.00 C ATOM 293 OE1 GLU A 17 131.139 -1.899 1.165 1.00 0.00 O ATOM 294 OE2 GLU A 17 130.649 -0.320 2.613 1.00 0.00 O ATOM 0 H GLU A 17 128.339 1.604 1.455 1.00 0.00 H new ATOM 0 HA GLU A 17 128.204 1.715 -1.340 1.00 0.00 H new ATOM 0 HB2 GLU A 17 129.330 -0.513 -1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 17 130.085 0.721 -0.205 1.00 0.00 H new ATOM 0 HG2 GLU A 17 128.350 -0.334 1.611 1.00 0.00 H new ATOM 0 HG3 GLU A 17 128.633 -1.744 0.609 1.00 0.00 H new ATOM 301 N SER A 18 126.012 -0.252 0.080 1.00 0.00 N ATOM 302 CA SER A 18 124.818 -1.054 -0.162 1.00 0.00 C ATOM 303 C SER A 18 123.696 -0.204 -0.750 1.00 0.00 C ATOM 304 O SER A 18 122.802 -0.719 -1.422 1.00 0.00 O ATOM 305 CB SER A 18 124.348 -1.710 1.138 1.00 0.00 C ATOM 306 OG SER A 18 123.897 -3.033 0.910 1.00 0.00 O ATOM 0 H SER A 18 126.207 -0.071 1.065 1.00 0.00 H new ATOM 0 HA SER A 18 125.074 -1.830 -0.883 1.00 0.00 H new ATOM 0 HB2 SER A 18 125.165 -1.721 1.859 1.00 0.00 H new ATOM 0 HB3 SER A 18 123.544 -1.119 1.576 1.00 0.00 H new ATOM 0 HG SER A 18 123.604 -3.429 1.757 1.00 0.00 H new ATOM 312 N LEU A 19 123.747 1.101 -0.493 1.00 0.00 N ATOM 313 CA LEU A 19 122.734 2.022 -0.997 1.00 0.00 C ATOM 314 C LEU A 19 122.592 1.906 -2.511 1.00 0.00 C ATOM 315 O LEU A 19 121.530 1.552 -3.021 1.00 0.00 O ATOM 316 CB LEU A 19 123.090 3.460 -0.615 1.00 0.00 C ATOM 317 CG LEU A 19 121.902 4.419 -0.523 1.00 0.00 C ATOM 318 CD1 LEU A 19 121.460 4.582 0.923 1.00 0.00 C ATOM 319 CD2 LEU A 19 122.256 5.769 -1.128 1.00 0.00 C ATOM 0 H LEU A 19 124.480 1.544 0.062 1.00 0.00 H new ATOM 0 HA LEU A 19 121.780 1.756 -0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 19 123.603 3.448 0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 19 123.796 3.850 -1.348 1.00 0.00 H new ATOM 0 HG LEU A 19 121.074 3.995 -1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 19 120.614 5.268 0.970 1.00 0.00 H new ATOM 0 HD12 LEU A 19 121.164 3.613 1.325 1.00 0.00 H new ATOM 0 HD13 LEU A 19 122.285 4.983 1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 19 121.398 6.437 -1.053 1.00 0.00 H new ATOM 0 HD22 LEU A 19 123.100 6.199 -0.589 1.00 0.00 H new ATOM 0 HD23 LEU A 19 122.524 5.639 -2.176 1.00 0.00 H new ATOM 331 N GLU A 20 123.672 2.208 -3.227 1.00 0.00 N ATOM 332 CA GLU A 20 123.668 2.137 -4.683 1.00 0.00 C ATOM 333 C GLU A 20 123.320 0.731 -5.159 1.00 0.00 C ATOM 334 O GLU A 20 122.726 0.554 -6.223 1.00 0.00 O ATOM 335 CB GLU A 20 125.032 2.554 -5.238 1.00 0.00 C ATOM 336 CG GLU A 20 126.188 1.735 -4.689 1.00 0.00 C ATOM 337 CD GLU A 20 127.505 2.485 -4.729 1.00 0.00 C ATOM 338 OE1 GLU A 20 128.184 2.437 -5.774 1.00 0.00 O ATOM 339 OE2 GLU A 20 127.857 3.120 -3.712 1.00 0.00 O ATOM 0 H GLU A 20 124.560 2.504 -2.822 1.00 0.00 H new ATOM 0 HA GLU A 20 122.907 2.824 -5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 20 125.016 2.463 -6.324 1.00 0.00 H new ATOM 0 HB3 GLU A 20 125.202 3.606 -5.009 1.00 0.00 H new ATOM 0 HG2 GLU A 20 125.969 1.448 -3.661 1.00 0.00 H new ATOM 0 HG3 GLU A 20 126.281 0.814 -5.264 1.00 0.00 H new ATOM 346 N LYS A 21 123.694 -0.267 -4.363 1.00 0.00 N ATOM 347 CA LYS A 21 123.421 -1.657 -4.704 1.00 0.00 C ATOM 348 C LYS A 21 121.924 -1.944 -4.660 1.00 0.00 C ATOM 349 O LYS A 21 121.392 -2.656 -5.511 1.00 0.00 O ATOM 350 CB LYS A 21 124.160 -2.593 -3.745 1.00 0.00 C ATOM 351 CG LYS A 21 125.515 -3.046 -4.264 1.00 0.00 C ATOM 352 CD LYS A 21 126.559 -3.067 -3.160 1.00 0.00 C ATOM 353 CE LYS A 21 127.966 -2.935 -3.719 1.00 0.00 C ATOM 354 NZ LYS A 21 128.431 -4.201 -4.352 1.00 0.00 N ATOM 0 H LYS A 21 124.186 -0.138 -3.479 1.00 0.00 H new ATOM 0 HA LYS A 21 123.776 -1.833 -5.719 1.00 0.00 H new ATOM 0 HB2 LYS A 21 124.296 -2.087 -2.789 1.00 0.00 H new ATOM 0 HB3 LYS A 21 123.540 -3.470 -3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 21 125.424 -4.041 -4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 21 125.841 -2.378 -5.061 1.00 0.00 H new ATOM 0 HD2 LYS A 21 126.367 -2.253 -2.461 1.00 0.00 H new ATOM 0 HD3 LYS A 21 126.476 -3.997 -2.597 1.00 0.00 H new ATOM 0 HE2 LYS A 21 127.991 -2.131 -4.454 1.00 0.00 H new ATOM 0 HE3 LYS A 21 128.651 -2.656 -2.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 129.395 -4.071 -4.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 128.431 -4.963 -3.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 127.792 -4.454 -5.133 1.00 0.00 H new ATOM 368 N LEU A 22 121.247 -1.381 -3.663 1.00 0.00 N ATOM 369 CA LEU A 22 119.810 -1.575 -3.511 1.00 0.00 C ATOM 370 C LEU A 22 119.050 -0.926 -4.663 1.00 0.00 C ATOM 371 O LEU A 22 118.108 -1.508 -5.204 1.00 0.00 O ATOM 372 CB LEU A 22 119.331 -0.996 -2.179 1.00 0.00 C ATOM 373 CG LEU A 22 117.830 -1.133 -1.915 1.00 0.00 C ATOM 374 CD1 LEU A 22 117.565 -1.325 -0.429 1.00 0.00 C ATOM 375 CD2 LEU A 22 117.084 0.085 -2.438 1.00 0.00 C ATOM 0 H LEU A 22 121.671 -0.788 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 22 119.611 -2.647 -3.524 1.00 0.00 H new ATOM 0 HB2 LEU A 22 119.873 -1.487 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 22 119.596 0.061 -2.144 1.00 0.00 H new ATOM 0 HG LEU A 22 117.466 -2.013 -2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 22 116.492 -1.421 -0.260 1.00 0.00 H new ATOM 0 HD12 LEU A 22 118.069 -2.228 -0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 22 117.944 -0.464 0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 22 116.018 -0.029 -2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 22 117.451 0.980 -1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 22 117.247 0.178 -3.512 1.00 0.00 H new ATOM 387 N TYR A 23 119.465 0.280 -5.034 1.00 0.00 N ATOM 388 CA TYR A 23 118.824 1.007 -6.123 1.00 0.00 C ATOM 389 C TYR A 23 118.923 0.226 -7.429 1.00 0.00 C ATOM 390 O TYR A 23 117.951 0.124 -8.179 1.00 0.00 O ATOM 391 CB TYR A 23 119.463 2.385 -6.291 1.00 0.00 C ATOM 392 CG TYR A 23 118.814 3.229 -7.365 1.00 0.00 C ATOM 393 CD1 TYR A 23 117.444 3.456 -7.364 1.00 0.00 C ATOM 394 CD2 TYR A 23 119.572 3.797 -8.383 1.00 0.00 C ATOM 395 CE1 TYR A 23 116.847 4.226 -8.346 1.00 0.00 C ATOM 396 CE2 TYR A 23 118.983 4.567 -9.366 1.00 0.00 C ATOM 397 CZ TYR A 23 117.621 4.779 -9.344 1.00 0.00 C ATOM 398 OH TYR A 23 117.031 5.547 -10.321 1.00 0.00 O ATOM 0 H TYR A 23 120.242 0.775 -4.597 1.00 0.00 H new ATOM 0 HA TYR A 23 117.771 1.132 -5.873 1.00 0.00 H new ATOM 0 HB2 TYR A 23 119.411 2.918 -5.342 1.00 0.00 H new ATOM 0 HB3 TYR A 23 120.519 2.259 -6.529 1.00 0.00 H new ATOM 0 HD1 TYR A 23 116.835 3.024 -6.584 1.00 0.00 H new ATOM 0 HD2 TYR A 23 120.639 3.633 -8.405 1.00 0.00 H new ATOM 0 HE1 TYR A 23 115.780 4.393 -8.331 1.00 0.00 H new ATOM 0 HE2 TYR A 23 119.587 5.001 -10.149 1.00 0.00 H new ATOM 0 HH TYR A 23 117.716 5.862 -10.947 1.00 0.00 H new ATOM 408 N ASP A 24 120.103 -0.325 -7.696 1.00 0.00 N ATOM 409 CA ASP A 24 120.329 -1.098 -8.911 1.00 0.00 C ATOM 410 C ASP A 24 119.570 -2.421 -8.862 1.00 0.00 C ATOM 411 O ASP A 24 119.048 -2.886 -9.876 1.00 0.00 O ATOM 412 CB ASP A 24 121.823 -1.361 -9.103 1.00 0.00 C ATOM 413 CG ASP A 24 122.187 -1.590 -10.558 1.00 0.00 C ATOM 414 OD1 ASP A 24 121.856 -2.670 -11.089 1.00 0.00 O ATOM 415 OD2 ASP A 24 122.805 -0.691 -11.165 1.00 0.00 O ATOM 0 H ASP A 24 120.917 -0.250 -7.087 1.00 0.00 H new ATOM 0 HA ASP A 24 119.958 -0.517 -9.756 1.00 0.00 H new ATOM 0 HB2 ASP A 24 122.391 -0.514 -8.718 1.00 0.00 H new ATOM 0 HB3 ASP A 24 122.114 -2.233 -8.517 1.00 0.00 H new ATOM 420 N HIS A 25 119.513 -3.021 -7.678 1.00 0.00 N ATOM 421 CA HIS A 25 118.817 -4.289 -7.496 1.00 0.00 C ATOM 422 C HIS A 25 117.325 -4.134 -7.763 1.00 0.00 C ATOM 423 O HIS A 25 116.744 -4.875 -8.556 1.00 0.00 O ATOM 424 CB HIS A 25 119.041 -4.818 -6.078 1.00 0.00 C ATOM 425 CG HIS A 25 120.326 -5.568 -5.915 1.00 0.00 C ATOM 426 ND1 HIS A 25 120.550 -6.463 -4.889 1.00 0.00 N ATOM 427 CD2 HIS A 25 121.462 -5.553 -6.651 1.00 0.00 C ATOM 428 CE1 HIS A 25 121.767 -6.965 -5.004 1.00 0.00 C ATOM 429 NE2 HIS A 25 122.340 -6.430 -6.065 1.00 0.00 N ATOM 0 H HIS A 25 119.941 -2.649 -6.830 1.00 0.00 H new ATOM 0 HA HIS A 25 119.223 -5.004 -8.212 1.00 0.00 H new ATOM 0 HB2 HIS A 25 119.028 -3.981 -5.380 1.00 0.00 H new ATOM 0 HB3 HIS A 25 118.212 -5.472 -5.808 1.00 0.00 H new ATOM 0 HD2 HIS A 25 121.644 -4.961 -7.536 1.00 0.00 H new ATOM 0 HE1 HIS A 25 122.216 -7.690 -4.342 1.00 0.00 H new ATOM 0 HE2 HIS A 25 123.283 -6.635 -6.396 1.00 0.00 H new ATOM 438 N LEU A 26 116.708 -3.163 -7.097 1.00 0.00 N ATOM 439 CA LEU A 26 115.282 -2.908 -7.263 1.00 0.00 C ATOM 440 C LEU A 26 114.957 -2.554 -8.709 1.00 0.00 C ATOM 441 O LEU A 26 113.960 -3.016 -9.265 1.00 0.00 O ATOM 442 CB LEU A 26 114.835 -1.776 -6.335 1.00 0.00 C ATOM 443 CG LEU A 26 114.502 -2.202 -4.906 1.00 0.00 C ATOM 444 CD1 LEU A 26 114.088 -0.999 -4.072 1.00 0.00 C ATOM 445 CD2 LEU A 26 113.405 -3.256 -4.906 1.00 0.00 C ATOM 0 H LEU A 26 117.174 -2.540 -6.437 1.00 0.00 H new ATOM 0 HA LEU A 26 114.742 -3.818 -7.002 1.00 0.00 H new ATOM 0 HB2 LEU A 26 115.623 -1.024 -6.299 1.00 0.00 H new ATOM 0 HB3 LEU A 26 113.957 -1.297 -6.769 1.00 0.00 H new ATOM 0 HG LEU A 26 115.396 -2.637 -4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 26 113.855 -1.322 -3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 26 114.904 -0.277 -4.044 1.00 0.00 H new ATOM 0 HD13 LEU A 26 113.208 -0.534 -4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 26 113.181 -3.548 -3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 26 112.508 -2.848 -5.371 1.00 0.00 H new ATOM 0 HD23 LEU A 26 113.739 -4.129 -5.467 1.00 0.00 H new ATOM 457 N ASN A 27 115.807 -1.730 -9.316 1.00 0.00 N ATOM 458 CA ASN A 27 115.612 -1.313 -10.699 1.00 0.00 C ATOM 459 C ASN A 27 115.677 -2.510 -11.646 1.00 0.00 C ATOM 460 O ASN A 27 115.075 -2.496 -12.719 1.00 0.00 O ATOM 461 CB ASN A 27 116.666 -0.278 -11.095 1.00 0.00 C ATOM 462 CG ASN A 27 116.344 0.398 -12.415 1.00 0.00 C ATOM 463 OD1 ASN A 27 115.141 0.947 -12.521 1.00 0.00 O flip ATOM 464 ND2 ASN A 27 117.170 0.426 -13.328 1.00 0.00 N flip ATOM 0 H ASN A 27 116.637 -1.339 -8.871 1.00 0.00 H new ATOM 0 HA ASN A 27 114.622 -0.864 -10.779 1.00 0.00 H new ATOM 0 HB2 ASN A 27 116.742 0.477 -10.312 1.00 0.00 H new ATOM 0 HB3 ASN A 27 117.639 -0.763 -11.166 1.00 0.00 H new ATOM 0 HD21 ASN A 27 118.084 -0.009 -13.203 1.00 0.00 H new ATOM 0 HD22 ASN A 27 116.940 0.885 -14.210 1.00 0.00 H new ATOM 471 N TYR A 28 116.411 -3.542 -11.240 1.00 0.00 N ATOM 472 CA TYR A 28 116.552 -4.744 -12.054 1.00 0.00 C ATOM 473 C TYR A 28 115.576 -5.826 -11.604 1.00 0.00 C ATOM 474 O TYR A 28 115.885 -7.017 -11.662 1.00 0.00 O ATOM 475 CB TYR A 28 117.986 -5.271 -11.977 1.00 0.00 C ATOM 476 CG TYR A 28 118.426 -6.018 -13.216 1.00 0.00 C ATOM 477 CD1 TYR A 28 118.560 -5.364 -14.434 1.00 0.00 C ATOM 478 CD2 TYR A 28 118.705 -7.378 -13.167 1.00 0.00 C ATOM 479 CE1 TYR A 28 118.961 -6.044 -15.569 1.00 0.00 C ATOM 480 CE2 TYR A 28 119.108 -8.065 -14.297 1.00 0.00 C ATOM 481 CZ TYR A 28 119.233 -7.393 -15.494 1.00 0.00 C ATOM 482 OH TYR A 28 119.633 -8.074 -16.622 1.00 0.00 O ATOM 0 H TYR A 28 116.916 -3.570 -10.354 1.00 0.00 H new ATOM 0 HA TYR A 28 116.323 -4.481 -13.087 1.00 0.00 H new ATOM 0 HB2 TYR A 28 118.663 -4.433 -11.809 1.00 0.00 H new ATOM 0 HB3 TYR A 28 118.075 -5.931 -11.114 1.00 0.00 H new ATOM 0 HD1 TYR A 28 118.347 -4.307 -14.495 1.00 0.00 H new ATOM 0 HD2 TYR A 28 118.605 -7.907 -12.231 1.00 0.00 H new ATOM 0 HE1 TYR A 28 119.061 -5.521 -16.509 1.00 0.00 H new ATOM 0 HE2 TYR A 28 119.324 -9.122 -14.242 1.00 0.00 H new ATOM 0 HH TYR A 28 119.786 -9.016 -16.399 1.00 0.00 H new ATOM 492 N THR A 29 114.397 -5.406 -11.157 1.00 0.00 N ATOM 493 CA THR A 29 113.376 -6.339 -10.698 1.00 0.00 C ATOM 494 C THR A 29 111.985 -5.725 -10.819 1.00 0.00 C ATOM 495 O THR A 29 111.055 -6.362 -11.312 1.00 0.00 O ATOM 496 CB THR A 29 113.642 -6.748 -9.249 1.00 0.00 C ATOM 497 OG1 THR A 29 114.283 -5.702 -8.543 1.00 0.00 O ATOM 498 CG2 THR A 29 114.506 -7.984 -9.124 1.00 0.00 C ATOM 0 H THR A 29 114.125 -4.424 -11.103 1.00 0.00 H new ATOM 0 HA THR A 29 113.419 -7.225 -11.331 1.00 0.00 H new ATOM 0 HB THR A 29 112.661 -6.967 -8.826 1.00 0.00 H new ATOM 0 HG1 THR A 29 115.234 -5.682 -8.780 1.00 0.00 H new ATOM 0 HG21 THR A 29 114.655 -8.218 -8.070 1.00 0.00 H new ATOM 0 HG22 THR A 29 114.014 -8.823 -9.616 1.00 0.00 H new ATOM 0 HG23 THR A 29 115.472 -7.802 -9.596 1.00 0.00 H new ATOM 506 N LEU A 30 111.853 -4.482 -10.366 1.00 0.00 N ATOM 507 CA LEU A 30 110.576 -3.780 -10.426 1.00 0.00 C ATOM 508 C LEU A 30 110.539 -2.818 -11.607 1.00 0.00 C ATOM 509 O LEU A 30 109.517 -2.685 -12.280 1.00 0.00 O ATOM 510 CB LEU A 30 110.329 -3.017 -9.122 1.00 0.00 C ATOM 511 CG LEU A 30 109.653 -3.827 -8.016 1.00 0.00 C ATOM 512 CD1 LEU A 30 110.690 -4.556 -7.175 1.00 0.00 C ATOM 513 CD2 LEU A 30 108.796 -2.923 -7.142 1.00 0.00 C ATOM 0 H LEU A 30 112.613 -3.941 -9.954 1.00 0.00 H new ATOM 0 HA LEU A 30 109.788 -4.521 -10.561 1.00 0.00 H new ATOM 0 HB2 LEU A 30 111.284 -2.648 -8.749 1.00 0.00 H new ATOM 0 HB3 LEU A 30 109.713 -2.145 -9.340 1.00 0.00 H new ATOM 0 HG LEU A 30 109.006 -4.571 -8.482 1.00 0.00 H new ATOM 0 HD11 LEU A 30 110.189 -5.127 -6.393 1.00 0.00 H new ATOM 0 HD12 LEU A 30 111.262 -5.234 -7.809 1.00 0.00 H new ATOM 0 HD13 LEU A 30 111.364 -3.831 -6.719 1.00 0.00 H new ATOM 0 HD21 LEU A 30 108.322 -3.516 -6.360 1.00 0.00 H new ATOM 0 HD22 LEU A 30 109.423 -2.156 -6.687 1.00 0.00 H new ATOM 0 HD23 LEU A 30 108.028 -2.448 -7.753 1.00 0.00 H new ATOM 525 N THR A 31 111.664 -2.146 -11.852 1.00 0.00 N ATOM 526 CA THR A 31 111.778 -1.190 -12.953 1.00 0.00 C ATOM 527 C THR A 31 110.540 -0.298 -13.048 1.00 0.00 C ATOM 528 O THR A 31 109.753 -0.407 -13.988 1.00 0.00 O ATOM 529 CB THR A 31 112.000 -1.923 -14.278 1.00 0.00 C ATOM 530 OG1 THR A 31 111.972 -1.013 -15.364 1.00 0.00 O ATOM 531 CG2 THR A 31 110.971 -2.998 -14.556 1.00 0.00 C ATOM 0 H THR A 31 112.515 -2.247 -11.298 1.00 0.00 H new ATOM 0 HA THR A 31 112.639 -0.553 -12.750 1.00 0.00 H new ATOM 0 HB THR A 31 112.976 -2.398 -14.181 1.00 0.00 H new ATOM 0 HG1 THR A 31 111.074 -0.630 -15.447 1.00 0.00 H new ATOM 0 HG21 THR A 31 111.192 -3.475 -15.511 1.00 0.00 H new ATOM 0 HG22 THR A 31 111.001 -3.745 -13.762 1.00 0.00 H new ATOM 0 HG23 THR A 31 109.978 -2.550 -14.595 1.00 0.00 H new ATOM 539 N ASP A 32 110.379 0.585 -12.068 1.00 0.00 N ATOM 540 CA ASP A 32 109.241 1.496 -12.041 1.00 0.00 C ATOM 541 C ASP A 32 109.510 2.676 -11.113 1.00 0.00 C ATOM 542 O ASP A 32 110.481 2.677 -10.358 1.00 0.00 O ATOM 543 CB ASP A 32 107.979 0.756 -11.589 1.00 0.00 C ATOM 544 CG ASP A 32 108.114 0.184 -10.192 1.00 0.00 C ATOM 545 OD1 ASP A 32 109.261 0.021 -9.724 1.00 0.00 O ATOM 546 OD2 ASP A 32 107.072 -0.099 -9.565 1.00 0.00 O ATOM 0 H ASP A 32 111.022 0.689 -11.283 1.00 0.00 H new ATOM 0 HA ASP A 32 109.090 1.877 -13.051 1.00 0.00 H new ATOM 0 HB2 ASP A 32 107.130 1.439 -11.618 1.00 0.00 H new ATOM 0 HB3 ASP A 32 107.763 -0.051 -12.290 1.00 0.00 H new ATOM 551 N ASP A 33 108.642 3.681 -11.176 1.00 0.00 N ATOM 552 CA ASP A 33 108.786 4.869 -10.341 1.00 0.00 C ATOM 553 C ASP A 33 108.752 4.506 -8.860 1.00 0.00 C ATOM 554 O ASP A 33 109.285 5.231 -8.020 1.00 0.00 O ATOM 555 CB ASP A 33 107.680 5.878 -10.657 1.00 0.00 C ATOM 556 CG ASP A 33 106.294 5.297 -10.455 1.00 0.00 C ATOM 557 OD1 ASP A 33 106.104 4.096 -10.743 1.00 0.00 O ATOM 558 OD2 ASP A 33 105.397 6.043 -10.009 1.00 0.00 O ATOM 0 H ASP A 33 107.832 3.697 -11.796 1.00 0.00 H new ATOM 0 HA ASP A 33 109.754 5.319 -10.562 1.00 0.00 H new ATOM 0 HB2 ASP A 33 107.800 6.755 -10.021 1.00 0.00 H new ATOM 0 HB3 ASP A 33 107.783 6.215 -11.688 1.00 0.00 H new ATOM 563 N GLN A 34 108.119 3.378 -8.542 1.00 0.00 N ATOM 564 CA GLN A 34 108.015 2.922 -7.159 1.00 0.00 C ATOM 565 C GLN A 34 109.392 2.817 -6.510 1.00 0.00 C ATOM 566 O GLN A 34 109.618 3.351 -5.424 1.00 0.00 O ATOM 567 CB GLN A 34 107.309 1.566 -7.102 1.00 0.00 C ATOM 568 CG GLN A 34 106.701 1.253 -5.743 1.00 0.00 C ATOM 569 CD GLN A 34 105.461 0.386 -5.844 1.00 0.00 C ATOM 570 OE1 GLN A 34 105.538 -0.785 -6.220 1.00 0.00 O ATOM 571 NE2 GLN A 34 104.310 0.957 -5.508 1.00 0.00 N ATOM 0 H GLN A 34 107.671 2.765 -9.223 1.00 0.00 H new ATOM 0 HA GLN A 34 107.430 3.656 -6.605 1.00 0.00 H new ATOM 0 HB2 GLN A 34 106.523 1.543 -7.857 1.00 0.00 H new ATOM 0 HB3 GLN A 34 108.022 0.783 -7.361 1.00 0.00 H new ATOM 0 HG2 GLN A 34 107.443 0.748 -5.125 1.00 0.00 H new ATOM 0 HG3 GLN A 34 106.448 2.186 -5.239 1.00 0.00 H new ATOM 0 HE21 GLN A 34 104.294 1.930 -5.202 1.00 0.00 H new ATOM 0 HE22 GLN A 34 103.443 0.423 -5.556 1.00 0.00 H new ATOM 580 N GLU A 35 110.309 2.128 -7.182 1.00 0.00 N ATOM 581 CA GLU A 35 111.662 1.957 -6.669 1.00 0.00 C ATOM 582 C GLU A 35 112.389 3.296 -6.590 1.00 0.00 C ATOM 583 O GLU A 35 113.247 3.498 -5.732 1.00 0.00 O ATOM 584 CB GLU A 35 112.449 0.984 -7.551 1.00 0.00 C ATOM 585 CG GLU A 35 112.671 1.488 -8.969 1.00 0.00 C ATOM 586 CD GLU A 35 114.137 1.503 -9.361 1.00 0.00 C ATOM 587 OE1 GLU A 35 114.900 0.664 -8.840 1.00 0.00 O ATOM 588 OE2 GLU A 35 114.519 2.356 -10.189 1.00 0.00 O ATOM 0 H GLU A 35 110.139 1.680 -8.082 1.00 0.00 H new ATOM 0 HA GLU A 35 111.591 1.544 -5.663 1.00 0.00 H new ATOM 0 HB2 GLU A 35 113.417 0.789 -7.088 1.00 0.00 H new ATOM 0 HB3 GLU A 35 111.918 0.033 -7.592 1.00 0.00 H new ATOM 0 HG2 GLU A 35 112.119 0.857 -9.665 1.00 0.00 H new ATOM 0 HG3 GLU A 35 112.264 2.495 -9.060 1.00 0.00 H new ATOM 595 N LEU A 36 112.039 4.207 -7.493 1.00 0.00 N ATOM 596 CA LEU A 36 112.658 5.527 -7.526 1.00 0.00 C ATOM 597 C LEU A 36 112.183 6.382 -6.354 1.00 0.00 C ATOM 598 O LEU A 36 112.991 6.911 -5.591 1.00 0.00 O ATOM 599 CB LEU A 36 112.337 6.229 -8.847 1.00 0.00 C ATOM 600 CG LEU A 36 113.464 7.100 -9.407 1.00 0.00 C ATOM 601 CD1 LEU A 36 113.320 7.254 -10.913 1.00 0.00 C ATOM 602 CD2 LEU A 36 113.469 8.462 -8.728 1.00 0.00 C ATOM 0 H LEU A 36 111.331 4.055 -8.211 1.00 0.00 H new ATOM 0 HA LEU A 36 113.737 5.397 -7.443 1.00 0.00 H new ATOM 0 HB2 LEU A 36 112.079 5.474 -9.589 1.00 0.00 H new ATOM 0 HB3 LEU A 36 111.453 6.851 -8.705 1.00 0.00 H new ATOM 0 HG LEU A 36 114.415 6.609 -9.202 1.00 0.00 H new ATOM 0 HD11 LEU A 36 114.130 7.876 -11.294 1.00 0.00 H new ATOM 0 HD12 LEU A 36 113.364 6.272 -11.385 1.00 0.00 H new ATOM 0 HD13 LEU A 36 112.363 7.724 -11.141 1.00 0.00 H new ATOM 0 HD21 LEU A 36 114.276 9.070 -9.137 1.00 0.00 H new ATOM 0 HD22 LEU A 36 112.515 8.960 -8.904 1.00 0.00 H new ATOM 0 HD23 LEU A 36 113.619 8.334 -7.656 1.00 0.00 H new ATOM 614 N ILE A 37 110.868 6.513 -6.220 1.00 0.00 N ATOM 615 CA ILE A 37 110.285 7.305 -5.141 1.00 0.00 C ATOM 616 C ILE A 37 110.700 6.763 -3.776 1.00 0.00 C ATOM 617 O ILE A 37 110.928 7.527 -2.839 1.00 0.00 O ATOM 618 CB ILE A 37 108.745 7.329 -5.232 1.00 0.00 C ATOM 619 CG1 ILE A 37 108.161 8.250 -4.158 1.00 0.00 C ATOM 620 CG2 ILE A 37 108.181 5.922 -5.097 1.00 0.00 C ATOM 621 CD1 ILE A 37 106.697 8.569 -4.367 1.00 0.00 C ATOM 0 H ILE A 37 110.186 6.082 -6.844 1.00 0.00 H new ATOM 0 HA ILE A 37 110.662 8.322 -5.252 1.00 0.00 H new ATOM 0 HB ILE A 37 108.462 7.719 -6.210 1.00 0.00 H new ATOM 0 HG12 ILE A 37 108.287 7.782 -3.182 1.00 0.00 H new ATOM 0 HG13 ILE A 37 108.729 9.180 -4.141 1.00 0.00 H new ATOM 0 HG21 ILE A 37 107.094 5.958 -5.163 1.00 0.00 H new ATOM 0 HG22 ILE A 37 108.573 5.295 -5.897 1.00 0.00 H new ATOM 0 HG23 ILE A 37 108.472 5.504 -4.133 1.00 0.00 H new ATOM 0 HD11 ILE A 37 106.350 9.226 -3.569 1.00 0.00 H new ATOM 0 HD12 ILE A 37 106.567 9.066 -5.328 1.00 0.00 H new ATOM 0 HD13 ILE A 37 106.118 7.646 -4.354 1.00 0.00 H new ATOM 633 N ASN A 38 110.794 5.442 -3.672 1.00 0.00 N ATOM 634 CA ASN A 38 111.182 4.799 -2.423 1.00 0.00 C ATOM 635 C ASN A 38 112.674 4.976 -2.158 1.00 0.00 C ATOM 636 O ASN A 38 113.077 5.359 -1.060 1.00 0.00 O ATOM 637 CB ASN A 38 110.832 3.310 -2.460 1.00 0.00 C ATOM 638 CG ASN A 38 109.442 3.029 -1.924 1.00 0.00 C ATOM 639 OD1 ASN A 38 109.276 2.647 -0.766 1.00 0.00 O ATOM 640 ND2 ASN A 38 108.434 3.219 -2.768 1.00 0.00 N ATOM 0 H ASN A 38 110.607 4.796 -4.438 1.00 0.00 H new ATOM 0 HA ASN A 38 110.629 5.275 -1.613 1.00 0.00 H new ATOM 0 HB2 ASN A 38 110.903 2.948 -3.486 1.00 0.00 H new ATOM 0 HB3 ASN A 38 111.564 2.753 -1.875 1.00 0.00 H new ATOM 0 HD21 ASN A 38 107.475 3.047 -2.465 1.00 0.00 H new ATOM 0 HD22 ASN A 38 108.619 3.537 -3.720 1.00 0.00 H new ATOM 647 N MET A 39 113.486 4.694 -3.170 1.00 0.00 N ATOM 648 CA MET A 39 114.933 4.822 -3.046 1.00 0.00 C ATOM 649 C MET A 39 115.330 6.269 -2.764 1.00 0.00 C ATOM 650 O MET A 39 116.218 6.531 -1.952 1.00 0.00 O ATOM 651 CB MET A 39 115.621 4.333 -4.322 1.00 0.00 C ATOM 652 CG MET A 39 117.137 4.301 -4.221 1.00 0.00 C ATOM 653 SD MET A 39 117.912 5.756 -4.955 1.00 0.00 S ATOM 654 CE MET A 39 119.576 5.615 -4.307 1.00 0.00 C ATOM 0 H MET A 39 113.167 4.375 -4.085 1.00 0.00 H new ATOM 0 HA MET A 39 115.256 4.205 -2.207 1.00 0.00 H new ATOM 0 HB2 MET A 39 115.260 3.332 -4.559 1.00 0.00 H new ATOM 0 HB3 MET A 39 115.334 4.980 -5.151 1.00 0.00 H new ATOM 0 HG2 MET A 39 117.426 4.230 -3.172 1.00 0.00 H new ATOM 0 HG3 MET A 39 117.512 3.405 -4.717 1.00 0.00 H new ATOM 0 HE1 MET A 39 119.870 6.560 -3.851 1.00 0.00 H new ATOM 0 HE2 MET A 39 119.609 4.825 -3.557 1.00 0.00 H new ATOM 0 HE3 MET A 39 120.263 5.374 -5.118 1.00 0.00 H new ATOM 664 N TYR A 40 114.668 7.202 -3.438 1.00 0.00 N ATOM 665 CA TYR A 40 114.952 8.621 -3.258 1.00 0.00 C ATOM 666 C TYR A 40 114.686 9.053 -1.820 1.00 0.00 C ATOM 667 O TYR A 40 115.507 9.727 -1.201 1.00 0.00 O ATOM 668 CB TYR A 40 114.107 9.458 -4.220 1.00 0.00 C ATOM 669 CG TYR A 40 114.751 10.769 -4.610 1.00 0.00 C ATOM 670 CD1 TYR A 40 115.602 10.848 -5.704 1.00 0.00 C ATOM 671 CD2 TYR A 40 114.508 11.927 -3.882 1.00 0.00 C ATOM 672 CE1 TYR A 40 116.193 12.045 -6.065 1.00 0.00 C ATOM 673 CE2 TYR A 40 115.095 13.128 -4.235 1.00 0.00 C ATOM 674 CZ TYR A 40 115.937 13.180 -5.326 1.00 0.00 C ATOM 675 OH TYR A 40 116.524 14.374 -5.682 1.00 0.00 O ATOM 0 H TYR A 40 113.931 7.002 -4.114 1.00 0.00 H new ATOM 0 HA TYR A 40 116.007 8.784 -3.476 1.00 0.00 H new ATOM 0 HB2 TYR A 40 113.914 8.876 -5.121 1.00 0.00 H new ATOM 0 HB3 TYR A 40 113.141 9.661 -3.759 1.00 0.00 H new ATOM 0 HD1 TYR A 40 115.806 9.959 -6.283 1.00 0.00 H new ATOM 0 HD2 TYR A 40 113.850 11.888 -3.027 1.00 0.00 H new ATOM 0 HE1 TYR A 40 116.851 12.090 -6.920 1.00 0.00 H new ATOM 0 HE2 TYR A 40 114.895 14.020 -3.660 1.00 0.00 H new ATOM 0 HH TYR A 40 116.240 15.076 -5.060 1.00 0.00 H new ATOM 685 N ARG A 41 113.530 8.656 -1.294 1.00 0.00 N ATOM 686 CA ARG A 41 113.155 9.003 0.072 1.00 0.00 C ATOM 687 C ARG A 41 114.125 8.386 1.075 1.00 0.00 C ATOM 688 O ARG A 41 114.627 9.068 1.969 1.00 0.00 O ATOM 689 CB ARG A 41 111.729 8.532 0.366 1.00 0.00 C ATOM 690 CG ARG A 41 110.676 9.603 0.135 1.00 0.00 C ATOM 691 CD ARG A 41 109.396 9.012 -0.433 1.00 0.00 C ATOM 692 NE ARG A 41 108.642 9.991 -1.215 1.00 0.00 N ATOM 693 CZ ARG A 41 107.924 10.975 -0.677 1.00 0.00 C ATOM 694 NH1 ARG A 41 107.858 11.114 0.641 1.00 0.00 N ATOM 695 NH2 ARG A 41 107.269 11.821 -1.460 1.00 0.00 N ATOM 0 H ARG A 41 112.839 8.095 -1.792 1.00 0.00 H new ATOM 0 HA ARG A 41 113.199 10.088 0.171 1.00 0.00 H new ATOM 0 HB2 ARG A 41 111.503 7.670 -0.262 1.00 0.00 H new ATOM 0 HB3 ARG A 41 111.672 8.196 1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 41 110.458 10.109 1.075 1.00 0.00 H new ATOM 0 HG3 ARG A 41 111.066 10.356 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 41 109.640 8.156 -1.062 1.00 0.00 H new ATOM 0 HD3 ARG A 41 108.774 8.642 0.382 1.00 0.00 H new ATOM 0 HE ARG A 41 108.668 9.916 -2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 41 108.359 10.465 1.248 1.00 0.00 H new ATOM 0 HH12 ARG A 41 107.306 11.870 1.047 1.00 0.00 H new ATOM 0 HH21 ARG A 41 107.315 11.718 -2.474 1.00 0.00 H new ATOM 0 HH22 ARG A 41 106.719 12.575 -1.049 1.00 0.00 H new ATOM 709 N ALA A 42 114.384 7.091 0.921 1.00 0.00 N ATOM 710 CA ALA A 42 115.294 6.382 1.811 1.00 0.00 C ATOM 711 C ALA A 42 116.728 6.870 1.636 1.00 0.00 C ATOM 712 O ALA A 42 117.490 6.948 2.600 1.00 0.00 O ATOM 713 CB ALA A 42 115.211 4.883 1.566 1.00 0.00 C ATOM 0 H ALA A 42 113.976 6.512 0.187 1.00 0.00 H new ATOM 0 HA ALA A 42 114.991 6.589 2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 42 115.896 4.366 2.238 1.00 0.00 H new ATOM 0 HB2 ALA A 42 114.193 4.540 1.751 1.00 0.00 H new ATOM 0 HB3 ALA A 42 115.484 4.667 0.533 1.00 0.00 H new ATOM 719 N ALA A 43 117.088 7.198 0.401 1.00 0.00 N ATOM 720 CA ALA A 43 118.432 7.679 0.099 1.00 0.00 C ATOM 721 C ALA A 43 118.641 9.093 0.628 1.00 0.00 C ATOM 722 O ALA A 43 119.651 9.384 1.267 1.00 0.00 O ATOM 723 CB ALA A 43 118.683 7.631 -1.401 1.00 0.00 C ATOM 0 H ALA A 43 116.469 7.140 -0.408 1.00 0.00 H new ATOM 0 HA ALA A 43 119.147 7.025 0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 43 119.689 7.992 -1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 43 118.584 6.604 -1.754 1.00 0.00 H new ATOM 0 HB3 ALA A 43 117.956 8.262 -1.912 1.00 0.00 H new ATOM 729 N ASP A 44 117.679 9.970 0.356 1.00 0.00 N ATOM 730 CA ASP A 44 117.758 11.355 0.805 1.00 0.00 C ATOM 731 C ASP A 44 117.837 11.431 2.327 1.00 0.00 C ATOM 732 O ASP A 44 118.667 12.151 2.880 1.00 0.00 O ATOM 733 CB ASP A 44 116.546 12.145 0.306 1.00 0.00 C ATOM 734 CG ASP A 44 116.784 12.766 -1.056 1.00 0.00 C ATOM 735 OD1 ASP A 44 116.711 12.035 -2.064 1.00 0.00 O ATOM 736 OD2 ASP A 44 117.044 13.987 -1.113 1.00 0.00 O ATOM 0 H ASP A 44 116.836 9.746 -0.173 1.00 0.00 H new ATOM 0 HA ASP A 44 118.665 11.793 0.390 1.00 0.00 H new ATOM 0 HB2 ASP A 44 115.681 11.484 0.255 1.00 0.00 H new ATOM 0 HB3 ASP A 44 116.306 12.930 1.024 1.00 0.00 H new ATOM 741 N HIS A 45 116.967 10.683 2.996 1.00 0.00 N ATOM 742 CA HIS A 45 116.938 10.665 4.455 1.00 0.00 C ATOM 743 C HIS A 45 118.268 10.176 5.020 1.00 0.00 C ATOM 744 O HIS A 45 118.815 10.769 5.950 1.00 0.00 O ATOM 745 CB HIS A 45 115.799 9.776 4.954 1.00 0.00 C ATOM 746 CG HIS A 45 114.517 10.513 5.180 1.00 0.00 C ATOM 747 ND1 HIS A 45 113.284 9.896 5.192 1.00 0.00 N ATOM 748 CD2 HIS A 45 114.279 11.828 5.402 1.00 0.00 C ATOM 749 CE1 HIS A 45 112.344 10.798 5.413 1.00 0.00 C ATOM 750 NE2 HIS A 45 112.922 11.978 5.544 1.00 0.00 N ATOM 0 H HIS A 45 116.273 10.081 2.553 1.00 0.00 H new ATOM 0 HA HIS A 45 116.770 11.685 4.802 1.00 0.00 H new ATOM 0 HB2 HIS A 45 115.627 8.980 4.230 1.00 0.00 H new ATOM 0 HB3 HIS A 45 116.103 9.299 5.886 1.00 0.00 H new ATOM 0 HD2 HIS A 45 115.019 12.612 5.457 1.00 0.00 H new ATOM 0 HE1 HIS A 45 111.284 10.603 5.476 1.00 0.00 H new ATOM 0 HE2 HIS A 45 112.438 12.858 5.722 1.00 0.00 H new ATOM 759 N ARG A 46 118.783 9.091 4.450 1.00 0.00 N ATOM 760 CA ARG A 46 120.047 8.521 4.897 1.00 0.00 C ATOM 761 C ARG A 46 121.200 9.488 4.642 1.00 0.00 C ATOM 762 O ARG A 46 121.983 9.788 5.544 1.00 0.00 O ATOM 763 CB ARG A 46 120.313 7.195 4.182 1.00 0.00 C ATOM 764 CG ARG A 46 119.759 5.985 4.917 1.00 0.00 C ATOM 765 CD ARG A 46 120.564 5.676 6.169 1.00 0.00 C ATOM 766 NE ARG A 46 120.049 6.381 7.339 1.00 0.00 N ATOM 767 CZ ARG A 46 118.980 5.990 8.030 1.00 0.00 C ATOM 768 NH1 ARG A 46 118.311 4.900 7.670 1.00 0.00 N ATOM 769 NH2 ARG A 46 118.579 6.688 9.083 1.00 0.00 N ATOM 0 H ARG A 46 118.344 8.590 3.678 1.00 0.00 H new ATOM 0 HA ARG A 46 119.977 8.341 5.970 1.00 0.00 H new ATOM 0 HB2 ARG A 46 119.875 7.236 3.185 1.00 0.00 H new ATOM 0 HB3 ARG A 46 121.388 7.071 4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 46 118.719 6.167 5.188 1.00 0.00 H new ATOM 0 HG3 ARG A 46 119.769 5.120 4.254 1.00 0.00 H new ATOM 0 HD2 ARG A 46 120.546 4.602 6.356 1.00 0.00 H new ATOM 0 HD3 ARG A 46 121.606 5.954 6.008 1.00 0.00 H new ATOM 0 HE ARG A 46 120.537 7.223 7.645 1.00 0.00 H new ATOM 0 HH11 ARG A 46 118.616 4.359 6.861 1.00 0.00 H new ATOM 0 HH12 ARG A 46 117.493 4.605 8.203 1.00 0.00 H new ATOM 0 HH21 ARG A 46 119.089 7.525 9.364 1.00 0.00 H new ATOM 0 HH22 ARG A 46 117.760 6.388 9.612 1.00 0.00 H new ATOM 783 N ARG A 47 121.297 9.972 3.409 1.00 0.00 N ATOM 784 CA ARG A 47 122.352 10.906 3.035 1.00 0.00 C ATOM 785 C ARG A 47 122.279 12.177 3.876 1.00 0.00 C ATOM 786 O ARG A 47 123.297 12.675 4.356 1.00 0.00 O ATOM 787 CB ARG A 47 122.249 11.256 1.549 1.00 0.00 C ATOM 788 CG ARG A 47 123.438 12.044 1.026 1.00 0.00 C ATOM 789 CD ARG A 47 124.694 11.188 0.979 1.00 0.00 C ATOM 790 NE ARG A 47 125.778 11.847 0.254 1.00 0.00 N ATOM 791 CZ ARG A 47 127.037 11.413 0.246 1.00 0.00 C ATOM 792 NH1 ARG A 47 127.373 10.322 0.922 1.00 0.00 N ATOM 793 NH2 ARG A 47 127.961 12.073 -0.438 1.00 0.00 N ATOM 0 H ARG A 47 120.658 9.733 2.651 1.00 0.00 H new ATOM 0 HA ARG A 47 123.312 10.424 3.222 1.00 0.00 H new ATOM 0 HB2 ARG A 47 122.152 10.335 0.973 1.00 0.00 H new ATOM 0 HB3 ARG A 47 121.340 11.833 1.382 1.00 0.00 H new ATOM 0 HG2 ARG A 47 123.216 12.421 0.028 1.00 0.00 H new ATOM 0 HG3 ARG A 47 123.611 12.911 1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 47 125.020 10.966 1.995 1.00 0.00 H new ATOM 0 HD3 ARG A 47 124.466 10.235 0.502 1.00 0.00 H new ATOM 0 HE ARG A 47 125.557 12.689 -0.277 1.00 0.00 H new ATOM 0 HH11 ARG A 47 126.666 9.812 1.451 1.00 0.00 H new ATOM 0 HH12 ARG A 47 128.339 9.994 0.913 1.00 0.00 H new ATOM 0 HH21 ARG A 47 127.708 12.913 -0.958 1.00 0.00 H new ATOM 0 HH22 ARG A 47 128.925 11.741 -0.444 1.00 0.00 H new ATOM 807 N ALA A 48 121.068 12.695 4.051 1.00 0.00 N ATOM 808 CA ALA A 48 120.861 13.907 4.834 1.00 0.00 C ATOM 809 C ALA A 48 121.331 13.717 6.273 1.00 0.00 C ATOM 810 O ALA A 48 121.950 14.607 6.857 1.00 0.00 O ATOM 811 CB ALA A 48 119.395 14.311 4.804 1.00 0.00 C ATOM 0 H ALA A 48 120.215 12.294 3.661 1.00 0.00 H new ATOM 0 HA ALA A 48 121.455 14.705 4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 48 119.255 15.218 5.393 1.00 0.00 H new ATOM 0 HB2 ALA A 48 119.090 14.497 3.774 1.00 0.00 H new ATOM 0 HB3 ALA A 48 118.788 13.509 5.223 1.00 0.00 H new ATOM 817 N GLU A 49 121.032 12.552 6.839 1.00 0.00 N ATOM 818 CA GLU A 49 121.423 12.247 8.211 1.00 0.00 C ATOM 819 C GLU A 49 122.939 12.292 8.367 1.00 0.00 C ATOM 820 O GLU A 49 123.456 12.862 9.327 1.00 0.00 O ATOM 821 CB GLU A 49 120.897 10.869 8.617 1.00 0.00 C ATOM 822 CG GLU A 49 119.392 10.828 8.821 1.00 0.00 C ATOM 823 CD GLU A 49 119.004 10.790 10.287 1.00 0.00 C ATOM 824 OE1 GLU A 49 119.375 11.728 11.025 1.00 0.00 O ATOM 825 OE2 GLU A 49 118.329 9.822 10.698 1.00 0.00 O ATOM 0 H GLU A 49 120.521 11.804 6.370 1.00 0.00 H new ATOM 0 HA GLU A 49 120.987 13.002 8.864 1.00 0.00 H new ATOM 0 HB2 GLU A 49 121.171 10.144 7.850 1.00 0.00 H new ATOM 0 HB3 GLU A 49 121.389 10.559 9.539 1.00 0.00 H new ATOM 0 HG2 GLU A 49 118.941 11.703 8.352 1.00 0.00 H new ATOM 0 HG3 GLU A 49 118.984 9.951 8.318 1.00 0.00 H new ATOM 832 N LEU A 50 123.646 11.688 7.417 1.00 0.00 N ATOM 833 CA LEU A 50 125.103 11.660 7.449 1.00 0.00 C ATOM 834 C LEU A 50 125.676 13.070 7.360 1.00 0.00 C ATOM 835 O LEU A 50 126.697 13.376 7.977 1.00 0.00 O ATOM 836 CB LEU A 50 125.643 10.803 6.301 1.00 0.00 C ATOM 837 CG LEU A 50 125.787 9.313 6.617 1.00 0.00 C ATOM 838 CD1 LEU A 50 124.425 8.639 6.643 1.00 0.00 C ATOM 839 CD2 LEU A 50 126.698 8.642 5.601 1.00 0.00 C ATOM 0 H LEU A 50 123.233 11.211 6.615 1.00 0.00 H new ATOM 0 HA LEU A 50 125.413 11.221 8.397 1.00 0.00 H new ATOM 0 HB2 LEU A 50 124.981 10.914 5.442 1.00 0.00 H new ATOM 0 HB3 LEU A 50 126.617 11.192 6.005 1.00 0.00 H new ATOM 0 HG LEU A 50 126.237 9.210 7.604 1.00 0.00 H new ATOM 0 HD11 LEU A 50 124.547 7.580 6.869 1.00 0.00 H new ATOM 0 HD12 LEU A 50 123.803 9.104 7.408 1.00 0.00 H new ATOM 0 HD13 LEU A 50 123.946 8.749 5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 50 126.791 7.582 5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 50 126.275 8.754 4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 50 127.683 9.108 5.632 1.00 0.00 H new ATOM 851 N VAL A 51 125.015 13.925 6.588 1.00 0.00 N ATOM 852 CA VAL A 51 125.459 15.303 6.417 1.00 0.00 C ATOM 853 C VAL A 51 125.034 16.167 7.601 1.00 0.00 C ATOM 854 O VAL A 51 125.731 17.111 7.975 1.00 0.00 O ATOM 855 CB VAL A 51 124.900 15.918 5.120 1.00 0.00 C ATOM 856 CG1 VAL A 51 125.497 17.295 4.878 1.00 0.00 C ATOM 857 CG2 VAL A 51 125.165 15.000 3.934 1.00 0.00 C ATOM 0 H VAL A 51 124.169 13.688 6.070 1.00 0.00 H new ATOM 0 HA VAL A 51 126.547 15.280 6.358 1.00 0.00 H new ATOM 0 HB VAL A 51 123.821 16.030 5.231 1.00 0.00 H new ATOM 0 HG11 VAL A 51 125.089 17.712 3.957 1.00 0.00 H new ATOM 0 HG12 VAL A 51 125.250 17.950 5.713 1.00 0.00 H new ATOM 0 HG13 VAL A 51 126.580 17.212 4.790 1.00 0.00 H new ATOM 0 HG21 VAL A 51 124.763 15.452 3.027 1.00 0.00 H new ATOM 0 HG22 VAL A 51 126.239 14.853 3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 51 124.683 14.037 4.104 1.00 0.00 H new