USER MOD reduce.3.24.130724 H: found=0, std=0, add=616, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 616 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 74 CYS SG : rot -78:sc= 0.392 USER MOD Set 1.2: A 77 MET CE :methyl 156:sc= -2.24 (180deg=-3.1) USER MOD Set 2.1: A 64 MET CE :methyl -175:sc= -0.756 (180deg=-0.953) USER MOD Set 2.2: A 65 GLN :FLIP amide:sc= -2.44 F(o=-6.5!,f=-3.2) USER MOD Set 3.1: A 11 THR OG1 : rot 180:sc= 0.05 USER MOD Set 3.2: A 12 SER OG : rot 76:sc= 0.0533 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot -131:sc= 0.374 USER MOD Single : A 17 SER OG : rot -86:sc= 0.126 USER MOD Single : A 20 GLN : amide:sc= -0.508 X(o=-0.51,f=-0.51) USER MOD Single : A 21 GLN : amide:sc= 0.483 K(o=0.48,f=-0.73) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0565 USER MOD Single : A 27 SER OG : rot -44:sc= 0.13 USER MOD Single : A 28 SER OG : rot -129:sc= -0.255 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.0439 X(o=-0.044,f=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 38 HIS : no HD1:sc= -2.05 X(o=-2,f=-2.4) USER MOD Single : A 39 ASN : amide:sc=-0.00241 K(o=-0.0024,f=-0.58) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -165:sc=-0.00743 (180deg=-0.195) USER MOD Single : A 54 MET CE :methyl -170:sc= -3.03 (180deg=-3.13) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -27:sc= 0.752 USER MOD Single : A 71 ASN : amide:sc= -0.27 X(o=-0.27,f=0) USER MOD Single : A 80 ASN : amide:sc= 1.17 K(o=1.2,f=-0.087) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N VAL A 8 -0.236 -9.646 5.821 1.00 0.00 N ATOM 99 CA VAL A 8 -1.356 -8.736 5.792 1.00 0.00 C ATOM 100 C VAL A 8 -1.804 -8.561 7.243 1.00 0.00 C ATOM 101 O VAL A 8 -2.722 -9.231 7.714 1.00 0.00 O ATOM 102 CB VAL A 8 -2.443 -9.277 4.834 1.00 0.00 C ATOM 103 CG1 VAL A 8 -3.596 -8.286 4.625 1.00 0.00 C ATOM 104 CG2 VAL A 8 -1.818 -9.594 3.464 1.00 0.00 C ATOM 0 HA VAL A 8 -1.106 -7.752 5.394 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.850 -10.176 5.297 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.329 -8.719 3.944 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.071 -8.074 5.583 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.208 -7.361 4.200 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.587 -9.975 2.792 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.385 -8.687 3.043 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.038 -10.345 3.585 1.00 0.00 H new ATOM 114 N LYS A 9 -1.096 -7.688 7.964 1.00 0.00 N ATOM 115 CA LYS A 9 -1.428 -7.248 9.319 1.00 0.00 C ATOM 116 C LYS A 9 -1.916 -5.808 9.350 1.00 0.00 C ATOM 117 O LYS A 9 -2.154 -5.259 10.426 1.00 0.00 O ATOM 118 CB LYS A 9 -0.273 -7.460 10.293 1.00 0.00 C ATOM 119 CG LYS A 9 0.987 -6.718 9.826 1.00 0.00 C ATOM 120 CD LYS A 9 2.082 -7.751 9.604 1.00 0.00 C ATOM 121 CE LYS A 9 3.270 -7.075 8.908 1.00 0.00 C ATOM 122 NZ LYS A 9 4.557 -7.753 9.145 1.00 0.00 N ATOM 0 H LYS A 9 -0.245 -7.253 7.606 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.253 -7.879 9.652 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.560 -7.108 11.284 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.059 -8.525 10.382 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.788 -6.169 8.906 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.298 -5.987 10.572 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.396 -8.178 10.557 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.706 -8.573 8.995 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.080 -7.040 7.835 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.343 -6.044 9.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.315 -7.244 8.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.761 -7.765 10.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.505 -8.730 8.791 1.00 0.00 H new ATOM 136 N CYS A 10 -1.997 -5.172 8.178 1.00 0.00 N ATOM 137 CA CYS A 10 -2.567 -3.844 7.980 1.00 0.00 C ATOM 138 C CYS A 10 -1.859 -2.750 8.804 1.00 0.00 C ATOM 139 O CYS A 10 -2.407 -1.665 8.963 1.00 0.00 O ATOM 140 CB CYS A 10 -4.083 -3.938 8.193 1.00 0.00 C ATOM 141 SG CYS A 10 -4.774 -5.411 7.393 1.00 0.00 S ATOM 0 H CYS A 10 -1.654 -5.586 7.311 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.392 -3.512 6.957 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.301 -3.966 9.261 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.564 -3.045 7.793 1.00 0.00 H new ATOM 0 HG CYS A 10 -5.817 -5.076 6.693 1.00 0.00 H new ATOM 147 N THR A 11 -0.650 -3.040 9.301 1.00 0.00 N ATOM 148 CA THR A 11 0.444 -2.150 9.682 1.00 0.00 C ATOM 149 C THR A 11 -0.003 -0.910 10.477 1.00 0.00 C ATOM 150 O THR A 11 -0.126 -1.007 11.702 1.00 0.00 O ATOM 151 CB THR A 11 1.379 -1.926 8.467 1.00 0.00 C ATOM 152 OG1 THR A 11 2.373 -0.980 8.757 1.00 0.00 O ATOM 153 CG2 THR A 11 0.667 -1.525 7.172 1.00 0.00 C ATOM 0 H THR A 11 -0.390 -4.013 9.462 1.00 0.00 H new ATOM 0 HA THR A 11 1.065 -2.636 10.435 1.00 0.00 H new ATOM 0 HB THR A 11 1.824 -2.905 8.287 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.949 -0.860 7.973 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.403 -1.391 6.379 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.036 -2.307 6.886 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.127 -0.591 7.328 1.00 0.00 H new ATOM 161 N SER A 12 -0.387 0.167 9.796 1.00 0.00 N ATOM 162 CA SER A 12 -0.556 1.537 10.251 1.00 0.00 C ATOM 163 C SER A 12 -1.819 2.080 9.606 1.00 0.00 C ATOM 164 O SER A 12 -2.107 1.781 8.440 1.00 0.00 O ATOM 165 CB SER A 12 0.652 2.321 9.750 1.00 0.00 C ATOM 166 OG SER A 12 1.836 1.807 10.339 1.00 0.00 O ATOM 0 H SER A 12 -0.611 0.088 8.804 1.00 0.00 H new ATOM 0 HA SER A 12 -0.634 1.609 11.336 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.716 2.253 8.664 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.540 3.377 9.998 1.00 0.00 H new ATOM 0 HG SER A 12 2.078 0.963 9.903 1.00 0.00 H new ATOM 172 N VAL A 13 -2.566 2.911 10.335 1.00 0.00 N ATOM 173 CA VAL A 13 -3.786 3.487 9.797 1.00 0.00 C ATOM 174 C VAL A 13 -3.507 4.379 8.603 1.00 0.00 C ATOM 175 O VAL A 13 -4.416 4.553 7.810 1.00 0.00 O ATOM 176 CB VAL A 13 -4.625 4.229 10.842 1.00 0.00 C ATOM 177 CG1 VAL A 13 -5.227 3.228 11.823 1.00 0.00 C ATOM 178 CG2 VAL A 13 -3.843 5.327 11.562 1.00 0.00 C ATOM 0 H VAL A 13 -2.345 3.194 11.290 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.384 2.638 9.464 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.432 4.741 10.318 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.823 3.759 12.565 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.862 2.526 11.283 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.427 2.683 12.323 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.490 5.817 12.290 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.987 4.888 12.075 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.493 6.061 10.836 1.00 0.00 H new ATOM 188 N VAL A 14 -2.275 4.853 8.407 1.00 0.00 N ATOM 189 CA VAL A 14 -1.911 5.685 7.277 1.00 0.00 C ATOM 190 C VAL A 14 -2.332 5.051 5.950 1.00 0.00 C ATOM 191 O VAL A 14 -2.751 5.753 5.041 1.00 0.00 O ATOM 192 CB VAL A 14 -0.419 6.060 7.375 1.00 0.00 C ATOM 193 CG1 VAL A 14 0.542 4.912 7.095 1.00 0.00 C ATOM 194 CG2 VAL A 14 -0.094 7.209 6.431 1.00 0.00 C ATOM 0 H VAL A 14 -1.499 4.663 9.041 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.467 6.622 7.308 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.271 6.350 8.415 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.569 5.266 7.186 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.370 4.110 7.813 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.376 4.537 6.085 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.963 7.460 6.514 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.317 6.912 5.406 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.695 8.079 6.696 1.00 0.00 H new ATOM 204 N LEU A 15 -2.298 3.726 5.806 1.00 0.00 N ATOM 205 CA LEU A 15 -2.793 3.109 4.574 1.00 0.00 C ATOM 206 C LEU A 15 -4.303 3.253 4.580 1.00 0.00 C ATOM 207 O LEU A 15 -4.941 3.704 3.627 1.00 0.00 O ATOM 208 CB LEU A 15 -2.470 1.603 4.426 1.00 0.00 C ATOM 209 CG LEU A 15 -1.279 0.942 5.144 1.00 0.00 C ATOM 210 CD1 LEU A 15 -0.862 -0.225 4.262 1.00 0.00 C ATOM 211 CD2 LEU A 15 -0.038 1.787 5.396 1.00 0.00 C ATOM 0 H LEU A 15 -1.943 3.074 6.506 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.297 3.614 3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.363 1.060 4.736 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.336 1.415 3.361 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.637 0.696 6.143 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.016 -0.740 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.696 -0.919 4.158 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.575 0.147 3.278 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.713 1.186 5.908 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.364 2.136 4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.301 2.644 6.015 1.00 0.00 H new ATOM 223 N LEU A 16 -4.859 2.748 5.673 1.00 0.00 N ATOM 224 CA LEU A 16 -6.254 2.361 5.814 1.00 0.00 C ATOM 225 C LEU A 16 -7.182 3.561 5.722 1.00 0.00 C ATOM 226 O LEU A 16 -8.271 3.467 5.154 1.00 0.00 O ATOM 227 CB LEU A 16 -6.390 1.683 7.182 1.00 0.00 C ATOM 228 CG LEU A 16 -5.751 0.281 7.172 1.00 0.00 C ATOM 229 CD1 LEU A 16 -5.244 -0.103 8.554 1.00 0.00 C ATOM 230 CD2 LEU A 16 -6.761 -0.708 6.608 1.00 0.00 C ATOM 0 H LEU A 16 -4.322 2.590 6.526 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.539 1.687 5.006 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.913 2.298 7.945 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.444 1.604 7.449 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.871 0.272 6.529 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.799 -1.097 8.515 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.494 0.618 8.880 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.075 -0.105 9.259 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.324 -1.706 6.594 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.654 -0.712 7.233 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.029 -0.415 5.593 1.00 0.00 H new ATOM 242 N SER A 17 -6.733 4.673 6.278 1.00 0.00 N ATOM 243 CA SER A 17 -7.366 5.979 6.338 1.00 0.00 C ATOM 244 C SER A 17 -7.749 6.483 4.944 1.00 0.00 C ATOM 245 O SER A 17 -8.837 7.024 4.737 1.00 0.00 O ATOM 246 CB SER A 17 -6.418 6.924 7.081 1.00 0.00 C ATOM 247 OG SER A 17 -5.207 7.114 6.381 1.00 0.00 O ATOM 0 H SER A 17 -5.826 4.684 6.745 1.00 0.00 H new ATOM 0 HA SER A 17 -8.308 5.924 6.884 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.907 7.887 7.228 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.205 6.520 8.071 1.00 0.00 H new ATOM 0 HG SER A 17 -4.579 6.398 6.613 1.00 0.00 H new ATOM 253 N VAL A 18 -6.885 6.240 3.963 1.00 0.00 N ATOM 254 CA VAL A 18 -7.052 6.618 2.569 1.00 0.00 C ATOM 255 C VAL A 18 -8.111 5.762 1.887 1.00 0.00 C ATOM 256 O VAL A 18 -8.777 6.235 0.967 1.00 0.00 O ATOM 257 CB VAL A 18 -5.697 6.450 1.857 1.00 0.00 C ATOM 258 CG1 VAL A 18 -5.668 7.040 0.454 1.00 0.00 C ATOM 259 CG2 VAL A 18 -4.539 7.083 2.621 1.00 0.00 C ATOM 0 H VAL A 18 -6.006 5.749 4.130 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.385 7.654 2.515 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.577 5.368 1.807 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.683 6.885 0.014 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.422 6.550 -0.162 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.878 8.108 0.504 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.612 6.931 2.068 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.721 8.151 2.738 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.455 6.620 3.604 1.00 0.00 H new ATOM 269 N LEU A 19 -8.278 4.502 2.294 1.00 0.00 N ATOM 270 CA LEU A 19 -9.278 3.651 1.676 1.00 0.00 C ATOM 271 C LEU A 19 -10.641 3.933 2.301 1.00 0.00 C ATOM 272 O LEU A 19 -11.618 4.150 1.578 1.00 0.00 O ATOM 273 CB LEU A 19 -8.885 2.174 1.788 1.00 0.00 C ATOM 274 CG LEU A 19 -7.728 1.646 0.914 1.00 0.00 C ATOM 275 CD1 LEU A 19 -7.256 2.588 -0.193 1.00 0.00 C ATOM 276 CD2 LEU A 19 -6.536 1.222 1.756 1.00 0.00 C ATOM 0 H LEU A 19 -7.739 4.060 3.038 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.339 3.877 0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.628 1.978 2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.769 1.579 1.560 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.164 0.783 0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.441 2.120 -0.746 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.083 2.795 -0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.906 3.521 0.248 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.742 0.856 1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.172 2.076 2.327 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.838 0.429 2.441 1.00 0.00 H new ATOM 288 N GLN A 20 -10.696 3.965 3.635 1.00 0.00 N ATOM 289 CA GLN A 20 -11.907 4.253 4.394 1.00 0.00 C ATOM 290 C GLN A 20 -12.388 5.693 4.183 1.00 0.00 C ATOM 291 O GLN A 20 -13.529 5.981 4.520 1.00 0.00 O ATOM 292 CB GLN A 20 -11.681 3.958 5.892 1.00 0.00 C ATOM 293 CG GLN A 20 -10.816 5.036 6.545 1.00 0.00 C ATOM 294 CD GLN A 20 -10.393 4.739 7.974 1.00 0.00 C ATOM 295 OE1 GLN A 20 -10.790 5.446 8.896 1.00 0.00 O ATOM 296 NE2 GLN A 20 -9.554 3.744 8.183 1.00 0.00 N ATOM 0 H GLN A 20 -9.883 3.788 4.225 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.695 3.598 4.023 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -12.642 3.901 6.403 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -11.202 2.986 6.005 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.921 5.180 5.939 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.364 5.978 6.532 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.238 3.170 7.401 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.221 3.548 9.127 1.00 0.00 H new ATOM 305 N GLN A 21 -11.557 6.610 3.661 1.00 0.00 N ATOM 306 CA GLN A 21 -11.995 7.971 3.338 1.00 0.00 C ATOM 307 C GLN A 21 -13.110 7.982 2.294 1.00 0.00 C ATOM 308 O GLN A 21 -13.752 9.022 2.107 1.00 0.00 O ATOM 309 CB GLN A 21 -10.822 8.850 2.846 1.00 0.00 C ATOM 310 CG GLN A 21 -10.547 9.940 3.875 1.00 0.00 C ATOM 311 CD GLN A 21 -9.556 11.013 3.453 1.00 0.00 C ATOM 312 OE1 GLN A 21 -9.883 12.196 3.408 1.00 0.00 O ATOM 313 NE2 GLN A 21 -8.309 10.642 3.221 1.00 0.00 N ATOM 0 H GLN A 21 -10.575 6.429 3.454 1.00 0.00 H new ATOM 0 HA GLN A 21 -12.384 8.390 4.266 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -9.931 8.239 2.698 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -11.066 9.296 1.882 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -11.491 10.423 4.126 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -10.178 9.469 4.786 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.054 9.655 3.262 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.601 11.343 3.001 1.00 0.00 H new ATOM 322 N LEU A 22 -13.303 6.854 1.601 1.00 0.00 N ATOM 323 CA LEU A 22 -14.316 6.731 0.579 1.00 0.00 C ATOM 324 C LEU A 22 -15.351 5.683 0.994 1.00 0.00 C ATOM 325 O LEU A 22 -16.376 6.061 1.554 1.00 0.00 O ATOM 326 CB LEU A 22 -13.698 6.461 -0.810 1.00 0.00 C ATOM 327 CG LEU A 22 -12.585 7.403 -1.301 1.00 0.00 C ATOM 328 CD1 LEU A 22 -13.009 8.857 -1.393 1.00 0.00 C ATOM 329 CD2 LEU A 22 -11.262 7.225 -0.551 1.00 0.00 C ATOM 0 H LEU A 22 -12.754 6.006 1.743 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.839 7.683 0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -13.299 5.446 -0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -14.503 6.485 -1.544 1.00 0.00 H new ATOM 0 HG LEU A 22 -12.395 7.088 -2.327 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -12.171 9.459 -1.746 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -13.842 8.950 -2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -13.319 9.209 -0.409 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.522 7.920 -0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.415 7.425 0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.905 6.203 -0.680 1.00 0.00 H new ATOM 341 N ARG A 23 -15.116 4.390 0.714 1.00 0.00 N ATOM 342 CA ARG A 23 -16.151 3.343 0.734 1.00 0.00 C ATOM 343 C ARG A 23 -15.585 1.923 0.553 1.00 0.00 C ATOM 344 O ARG A 23 -16.281 1.039 0.047 1.00 0.00 O ATOM 345 CB ARG A 23 -17.216 3.666 -0.346 1.00 0.00 C ATOM 346 CG ARG A 23 -16.924 3.263 -1.800 1.00 0.00 C ATOM 347 CD ARG A 23 -15.483 3.529 -2.197 1.00 0.00 C ATOM 348 NE ARG A 23 -15.261 3.390 -3.636 1.00 0.00 N ATOM 349 CZ ARG A 23 -15.237 2.235 -4.305 1.00 0.00 C ATOM 350 NH1 ARG A 23 -15.483 1.075 -3.699 1.00 0.00 N ATOM 351 NH2 ARG A 23 -14.943 2.222 -5.590 1.00 0.00 N ATOM 0 H ARG A 23 -14.191 4.039 0.465 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.610 3.347 1.723 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -18.148 3.185 -0.048 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.392 4.741 -0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -17.144 2.204 -1.932 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -17.589 3.812 -2.467 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -15.204 4.536 -1.886 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -14.830 2.838 -1.664 1.00 0.00 H new ATOM 0 HE ARG A 23 -15.112 4.245 -4.172 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -15.696 1.056 -2.702 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.459 0.206 -4.232 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.734 3.095 -6.074 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.925 1.339 -6.100 1.00 0.00 H new ATOM 365 N VAL A 24 -14.285 1.723 0.780 1.00 0.00 N ATOM 366 CA VAL A 24 -13.589 0.465 0.499 1.00 0.00 C ATOM 367 C VAL A 24 -14.301 -0.732 1.147 1.00 0.00 C ATOM 368 O VAL A 24 -15.071 -0.579 2.100 1.00 0.00 O ATOM 369 CB VAL A 24 -12.131 0.583 0.965 1.00 0.00 C ATOM 370 CG1 VAL A 24 -12.064 0.734 2.487 1.00 0.00 C ATOM 371 CG2 VAL A 24 -11.254 -0.595 0.504 1.00 0.00 C ATOM 0 H VAL A 24 -13.676 2.442 1.171 1.00 0.00 H new ATOM 0 HA VAL A 24 -13.602 0.282 -0.575 1.00 0.00 H new ATOM 0 HB VAL A 24 -11.726 1.479 0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -11.023 0.816 2.799 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -12.605 1.631 2.788 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.517 -0.138 2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -10.235 -0.453 0.865 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -11.655 -1.526 0.905 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.250 -0.641 -0.585 1.00 0.00 H new ATOM 381 N GLU A 25 -13.978 -1.931 0.675 1.00 0.00 N ATOM 382 CA GLU A 25 -14.644 -3.168 1.053 1.00 0.00 C ATOM 383 C GLU A 25 -13.658 -4.179 1.650 1.00 0.00 C ATOM 384 O GLU A 25 -12.803 -4.704 0.932 1.00 0.00 O ATOM 385 CB GLU A 25 -15.264 -3.770 -0.207 1.00 0.00 C ATOM 386 CG GLU A 25 -16.127 -2.808 -1.031 1.00 0.00 C ATOM 387 CD GLU A 25 -16.455 -3.515 -2.340 1.00 0.00 C ATOM 388 OE1 GLU A 25 -15.536 -3.555 -3.199 1.00 0.00 O ATOM 389 OE2 GLU A 25 -17.520 -4.158 -2.464 1.00 0.00 O ATOM 0 H GLU A 25 -13.225 -2.071 0.001 1.00 0.00 H new ATOM 0 HA GLU A 25 -15.399 -2.947 1.808 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -14.463 -4.149 -0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -15.875 -4.626 0.081 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -17.039 -2.550 -0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -15.594 -1.876 -1.219 1.00 0.00 H new ATOM 396 N SER A 26 -13.832 -4.552 2.918 1.00 0.00 N ATOM 397 CA SER A 26 -13.226 -5.719 3.565 1.00 0.00 C ATOM 398 C SER A 26 -13.797 -7.057 3.036 1.00 0.00 C ATOM 399 O SER A 26 -13.892 -8.055 3.756 1.00 0.00 O ATOM 400 CB SER A 26 -13.349 -5.542 5.087 1.00 0.00 C ATOM 401 OG SER A 26 -14.618 -5.051 5.489 1.00 0.00 O ATOM 0 H SER A 26 -14.429 -4.023 3.554 1.00 0.00 H new ATOM 0 HA SER A 26 -12.168 -5.777 3.311 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.166 -6.500 5.574 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.575 -4.856 5.431 1.00 0.00 H new ATOM 0 HG SER A 26 -14.640 -4.960 6.465 1.00 0.00 H new ATOM 407 N SER A 27 -14.208 -7.083 1.768 1.00 0.00 N ATOM 408 CA SER A 27 -14.714 -8.241 1.048 1.00 0.00 C ATOM 409 C SER A 27 -14.194 -8.256 -0.397 1.00 0.00 C ATOM 410 O SER A 27 -14.674 -9.035 -1.225 1.00 0.00 O ATOM 411 CB SER A 27 -16.248 -8.225 1.125 1.00 0.00 C ATOM 412 OG SER A 27 -16.775 -9.495 0.796 1.00 0.00 O ATOM 0 H SER A 27 -14.194 -6.245 1.186 1.00 0.00 H new ATOM 0 HA SER A 27 -14.353 -9.162 1.505 1.00 0.00 H new ATOM 0 HB2 SER A 27 -16.564 -7.943 2.129 1.00 0.00 H new ATOM 0 HB3 SER A 27 -16.644 -7.473 0.443 1.00 0.00 H new ATOM 0 HG SER A 27 -16.307 -9.850 0.012 1.00 0.00 H new ATOM 418 N SER A 28 -13.232 -7.397 -0.739 1.00 0.00 N ATOM 419 CA SER A 28 -12.732 -7.255 -2.094 1.00 0.00 C ATOM 420 C SER A 28 -11.216 -7.224 -2.051 1.00 0.00 C ATOM 421 O SER A 28 -10.644 -6.602 -1.153 1.00 0.00 O ATOM 422 CB SER A 28 -13.298 -5.969 -2.702 1.00 0.00 C ATOM 423 OG SER A 28 -14.711 -6.003 -2.656 1.00 0.00 O ATOM 0 H SER A 28 -12.777 -6.776 -0.070 1.00 0.00 H new ATOM 0 HA SER A 28 -13.046 -8.094 -2.715 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.927 -5.102 -2.155 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.960 -5.863 -3.733 1.00 0.00 H new ATOM 0 HG SER A 28 -15.072 -5.798 -3.544 1.00 0.00 H new ATOM 429 N LYS A 29 -10.571 -7.798 -3.078 1.00 0.00 N ATOM 430 CA LYS A 29 -9.111 -7.786 -3.214 1.00 0.00 C ATOM 431 C LYS A 29 -8.510 -6.405 -3.019 1.00 0.00 C ATOM 432 O LYS A 29 -7.370 -6.278 -2.602 1.00 0.00 O ATOM 433 CB LYS A 29 -8.638 -8.443 -4.528 1.00 0.00 C ATOM 434 CG LYS A 29 -8.481 -7.510 -5.743 1.00 0.00 C ATOM 435 CD LYS A 29 -9.812 -7.092 -6.384 1.00 0.00 C ATOM 436 CE LYS A 29 -9.654 -5.650 -6.868 1.00 0.00 C ATOM 437 NZ LYS A 29 -10.760 -5.214 -7.743 1.00 0.00 N ATOM 0 H LYS A 29 -11.050 -8.283 -3.837 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.731 -8.401 -2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.679 -8.926 -4.342 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.345 -9.230 -4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.941 -6.615 -5.434 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.868 -8.008 -6.494 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.061 -7.751 -7.216 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.626 -7.168 -5.663 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.597 -4.987 -6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.711 -5.554 -7.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.600 -4.230 -8.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.801 -5.827 -8.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.659 -5.277 -7.224 1.00 0.00 H new ATOM 451 N LEU A 30 -9.272 -5.372 -3.365 1.00 0.00 N ATOM 452 CA LEU A 30 -8.857 -3.988 -3.336 1.00 0.00 C ATOM 453 C LEU A 30 -8.301 -3.597 -1.960 1.00 0.00 C ATOM 454 O LEU A 30 -7.194 -3.067 -1.893 1.00 0.00 O ATOM 455 CB LEU A 30 -10.049 -3.137 -3.794 1.00 0.00 C ATOM 456 CG LEU A 30 -9.695 -1.707 -4.188 1.00 0.00 C ATOM 457 CD1 LEU A 30 -9.242 -0.852 -3.018 1.00 0.00 C ATOM 458 CD2 LEU A 30 -8.667 -1.627 -5.310 1.00 0.00 C ATOM 0 H LEU A 30 -10.233 -5.489 -3.685 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.027 -3.812 -4.020 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.523 -3.627 -4.644 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.786 -3.107 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.635 -1.298 -4.559 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.006 0.152 -3.371 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.039 -0.798 -2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.355 -1.295 -2.566 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.461 -0.582 -5.541 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.746 -2.118 -4.995 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.058 -2.124 -6.198 1.00 0.00 H new ATOM 470 N TRP A 31 -9.023 -3.868 -0.868 1.00 0.00 N ATOM 471 CA TRP A 31 -8.544 -3.611 0.491 1.00 0.00 C ATOM 472 C TRP A 31 -7.138 -4.188 0.694 1.00 0.00 C ATOM 473 O TRP A 31 -6.230 -3.490 1.156 1.00 0.00 O ATOM 474 CB TRP A 31 -9.564 -4.185 1.491 1.00 0.00 C ATOM 475 CG TRP A 31 -9.111 -4.291 2.914 1.00 0.00 C ATOM 476 CD1 TRP A 31 -9.281 -3.359 3.878 1.00 0.00 C ATOM 477 CD2 TRP A 31 -8.424 -5.407 3.551 1.00 0.00 C ATOM 478 NE1 TRP A 31 -8.686 -3.791 5.049 1.00 0.00 N ATOM 479 CE2 TRP A 31 -8.179 -5.066 4.910 1.00 0.00 C ATOM 480 CE3 TRP A 31 -8.013 -6.687 3.124 1.00 0.00 C ATOM 481 CZ2 TRP A 31 -7.589 -5.964 5.805 1.00 0.00 C ATOM 482 CZ3 TRP A 31 -7.375 -7.580 4.003 1.00 0.00 C ATOM 483 CH2 TRP A 31 -7.162 -7.218 5.344 1.00 0.00 C ATOM 0 H TRP A 31 -9.959 -4.273 -0.903 1.00 0.00 H new ATOM 0 HA TRP A 31 -8.459 -2.538 0.661 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -10.459 -3.563 1.462 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -9.856 -5.178 1.150 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -9.802 -2.421 3.753 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -8.629 -3.238 5.905 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -8.192 -6.987 2.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -7.463 -5.694 6.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.048 -8.546 3.647 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.671 -7.904 6.018 1.00 0.00 H new ATOM 494 N ALA A 32 -6.958 -5.454 0.329 1.00 0.00 N ATOM 495 CA ALA A 32 -5.702 -6.165 0.496 1.00 0.00 C ATOM 496 C ALA A 32 -4.610 -5.651 -0.436 1.00 0.00 C ATOM 497 O ALA A 32 -3.464 -5.580 0.003 1.00 0.00 O ATOM 498 CB ALA A 32 -5.911 -7.637 0.207 1.00 0.00 C ATOM 0 H ALA A 32 -7.693 -6.019 -0.097 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.381 -6.002 1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -4.968 -8.170 0.332 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.651 -8.042 0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.264 -7.760 -0.817 1.00 0.00 H new ATOM 504 N GLN A 33 -4.947 -5.290 -1.685 1.00 0.00 N ATOM 505 CA GLN A 33 -4.015 -4.827 -2.716 1.00 0.00 C ATOM 506 C GLN A 33 -3.069 -3.779 -2.140 1.00 0.00 C ATOM 507 O GLN A 33 -1.887 -3.774 -2.477 1.00 0.00 O ATOM 508 CB GLN A 33 -4.735 -4.200 -3.925 1.00 0.00 C ATOM 509 CG GLN A 33 -5.405 -5.193 -4.885 1.00 0.00 C ATOM 510 CD GLN A 33 -4.643 -5.475 -6.165 1.00 0.00 C ATOM 511 OE1 GLN A 33 -4.377 -6.625 -6.508 1.00 0.00 O ATOM 512 NE2 GLN A 33 -4.389 -4.448 -6.943 1.00 0.00 N ATOM 0 H GLN A 33 -5.913 -5.315 -2.012 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.468 -5.708 -3.052 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -5.494 -3.510 -3.556 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.014 -3.608 -4.488 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.558 -6.135 -4.358 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -6.392 -4.810 -5.146 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.620 -3.504 -6.633 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.961 -4.594 -7.857 1.00 0.00 H new ATOM 521 N CYS A 34 -3.596 -2.895 -1.282 1.00 0.00 N ATOM 522 CA CYS A 34 -2.798 -1.830 -0.688 1.00 0.00 C ATOM 523 C CYS A 34 -1.900 -2.380 0.425 1.00 0.00 C ATOM 524 O CYS A 34 -0.693 -2.138 0.435 1.00 0.00 O ATOM 525 CB CYS A 34 -3.703 -0.709 -0.169 1.00 0.00 C ATOM 526 SG CYS A 34 -2.680 0.759 0.096 1.00 0.00 S ATOM 0 H CYS A 34 -4.573 -2.902 -0.988 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.151 -1.411 -1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.496 -0.496 -0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.186 -1.009 0.761 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.422 1.731 0.536 1.00 0.00 H new ATOM 532 N VAL A 35 -2.481 -3.150 1.345 1.00 0.00 N ATOM 533 CA VAL A 35 -1.822 -3.624 2.556 1.00 0.00 C ATOM 534 C VAL A 35 -0.688 -4.593 2.233 1.00 0.00 C ATOM 535 O VAL A 35 0.413 -4.429 2.755 1.00 0.00 O ATOM 536 CB VAL A 35 -2.871 -4.262 3.486 1.00 0.00 C ATOM 537 CG1 VAL A 35 -2.209 -4.919 4.699 1.00 0.00 C ATOM 538 CG2 VAL A 35 -3.871 -3.212 3.994 1.00 0.00 C ATOM 0 H VAL A 35 -3.447 -3.468 1.264 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.366 -2.777 3.069 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.394 -5.017 2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.975 -5.360 5.337 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -1.524 -5.697 4.363 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.656 -4.168 5.263 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.600 -3.690 4.648 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.338 -2.440 4.548 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.386 -2.760 3.146 1.00 0.00 H new ATOM 548 N GLN A 36 -0.944 -5.614 1.412 1.00 0.00 N ATOM 549 CA GLN A 36 0.091 -6.577 1.063 1.00 0.00 C ATOM 550 C GLN A 36 1.233 -5.856 0.347 1.00 0.00 C ATOM 551 O GLN A 36 2.400 -6.076 0.644 1.00 0.00 O ATOM 552 CB GLN A 36 -0.497 -7.756 0.265 1.00 0.00 C ATOM 553 CG GLN A 36 -1.194 -7.405 -1.065 1.00 0.00 C ATOM 554 CD GLN A 36 -0.444 -7.956 -2.269 1.00 0.00 C ATOM 555 OE1 GLN A 36 0.706 -7.392 -2.593 1.00 0.00 O flip ATOM 556 NE2 GLN A 36 -0.903 -8.904 -2.902 1.00 0.00 N flip ATOM 0 H GLN A 36 -1.852 -5.791 0.982 1.00 0.00 H new ATOM 0 HA GLN A 36 0.509 -7.022 1.966 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.308 -8.460 0.053 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.215 -8.274 0.901 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.209 -7.803 -1.058 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.277 -6.322 -1.155 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.794 -9.318 -2.627 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.393 -9.277 -3.703 1.00 0.00 H new ATOM 565 N LEU A 37 0.892 -4.957 -0.577 1.00 0.00 N ATOM 566 CA LEU A 37 1.872 -4.239 -1.370 1.00 0.00 C ATOM 567 C LEU A 37 2.713 -3.309 -0.483 1.00 0.00 C ATOM 568 O LEU A 37 3.902 -3.176 -0.740 1.00 0.00 O ATOM 569 CB LEU A 37 1.149 -3.545 -2.520 1.00 0.00 C ATOM 570 CG LEU A 37 2.068 -3.149 -3.685 1.00 0.00 C ATOM 571 CD1 LEU A 37 1.230 -2.977 -4.953 1.00 0.00 C ATOM 572 CD2 LEU A 37 2.895 -1.907 -3.373 1.00 0.00 C ATOM 0 H LEU A 37 -0.074 -4.711 -0.792 1.00 0.00 H new ATOM 0 HA LEU A 37 2.597 -4.920 -1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.367 -4.205 -2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.656 -2.651 -2.139 1.00 0.00 H new ATOM 0 HG LEU A 37 2.790 -3.950 -3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.879 -2.696 -5.783 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.728 -3.916 -5.187 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.486 -2.197 -4.794 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.528 -1.668 -4.227 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.229 -1.069 -3.169 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.520 -2.096 -2.500 1.00 0.00 H new ATOM 584 N HIS A 38 2.150 -2.737 0.593 1.00 0.00 N ATOM 585 CA HIS A 38 2.890 -1.918 1.555 1.00 0.00 C ATOM 586 C HIS A 38 4.064 -2.694 2.148 1.00 0.00 C ATOM 587 O HIS A 38 5.196 -2.208 2.149 1.00 0.00 O ATOM 588 CB HIS A 38 1.973 -1.455 2.691 1.00 0.00 C ATOM 589 CG HIS A 38 2.613 -0.447 3.612 1.00 0.00 C ATOM 590 ND1 HIS A 38 3.394 -0.721 4.717 1.00 0.00 N ATOM 591 CD2 HIS A 38 2.466 0.910 3.534 1.00 0.00 C ATOM 592 CE1 HIS A 38 3.697 0.453 5.298 1.00 0.00 C ATOM 593 NE2 HIS A 38 3.137 1.469 4.625 1.00 0.00 N ATOM 0 H HIS A 38 1.160 -2.833 0.818 1.00 0.00 H new ATOM 0 HA HIS A 38 3.271 -1.049 1.018 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.069 -1.021 2.263 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.665 -2.323 3.274 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.929 1.451 2.769 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.306 0.563 6.183 1.00 0.00 H new ATOM 0 HE2 HIS A 38 3.191 2.459 4.864 1.00 0.00 H new ATOM 601 N ASN A 39 3.808 -3.900 2.671 1.00 0.00 N ATOM 602 CA ASN A 39 4.908 -4.688 3.207 1.00 0.00 C ATOM 603 C ASN A 39 5.833 -5.144 2.085 1.00 0.00 C ATOM 604 O ASN A 39 7.045 -5.159 2.291 1.00 0.00 O ATOM 605 CB ASN A 39 4.467 -5.834 4.123 1.00 0.00 C ATOM 606 CG ASN A 39 4.035 -7.122 3.438 1.00 0.00 C ATOM 607 OD1 ASN A 39 4.860 -7.926 3.021 1.00 0.00 O ATOM 608 ND2 ASN A 39 2.747 -7.407 3.445 1.00 0.00 N ATOM 0 H ASN A 39 2.886 -4.332 2.731 1.00 0.00 H new ATOM 0 HA ASN A 39 5.476 -4.030 3.865 1.00 0.00 H new ATOM 0 HB2 ASN A 39 5.290 -6.066 4.799 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.639 -5.480 4.738 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.423 -8.310 3.099 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.076 -6.724 3.796 1.00 0.00 H new ATOM 615 N ASP A 40 5.301 -5.397 0.885 1.00 0.00 N ATOM 616 CA ASP A 40 6.114 -5.757 -0.270 1.00 0.00 C ATOM 617 C ASP A 40 6.989 -4.580 -0.735 1.00 0.00 C ATOM 618 O ASP A 40 7.825 -4.800 -1.602 1.00 0.00 O ATOM 619 CB ASP A 40 5.273 -6.283 -1.453 1.00 0.00 C ATOM 620 CG ASP A 40 4.622 -7.657 -1.249 1.00 0.00 C ATOM 621 OD1 ASP A 40 5.214 -8.540 -0.587 1.00 0.00 O ATOM 622 OD2 ASP A 40 3.544 -7.904 -1.841 1.00 0.00 O ATOM 0 H ASP A 40 4.300 -5.357 0.692 1.00 0.00 H new ATOM 0 HA ASP A 40 6.760 -6.569 0.064 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.488 -5.558 -1.667 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.911 -6.331 -2.335 1.00 0.00 H new ATOM 627 N ILE A 41 6.852 -3.350 -0.201 1.00 0.00 N ATOM 628 CA ILE A 41 7.833 -2.274 -0.386 1.00 0.00 C ATOM 629 C ILE A 41 9.066 -2.630 0.447 1.00 0.00 C ATOM 630 O ILE A 41 10.157 -2.803 -0.086 1.00 0.00 O ATOM 631 CB ILE A 41 7.299 -0.874 0.046 1.00 0.00 C ATOM 632 CG1 ILE A 41 5.930 -0.483 -0.528 1.00 0.00 C ATOM 633 CG2 ILE A 41 8.298 0.258 -0.277 1.00 0.00 C ATOM 634 CD1 ILE A 41 5.800 -0.633 -2.030 1.00 0.00 C ATOM 0 H ILE A 41 6.053 -3.079 0.372 1.00 0.00 H new ATOM 0 HA ILE A 41 8.063 -2.198 -1.449 1.00 0.00 H new ATOM 0 HB ILE A 41 7.177 -0.987 1.123 1.00 0.00 H new ATOM 0 HG12 ILE A 41 5.164 -1.093 -0.049 1.00 0.00 H new ATOM 0 HG13 ILE A 41 5.724 0.554 -0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.881 1.213 0.042 1.00 0.00 H new ATOM 0 HG22 ILE A 41 9.235 0.077 0.249 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.484 0.284 -1.351 1.00 0.00 H new ATOM 0 HD11 ILE A 41 4.799 -0.333 -2.340 1.00 0.00 H new ATOM 0 HD12 ILE A 41 6.538 -0.001 -2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 41 5.969 -1.673 -2.308 1.00 0.00 H new ATOM 646 N LEU A 42 8.908 -2.703 1.774 1.00 0.00 N ATOM 647 CA LEU A 42 10.021 -2.866 2.711 1.00 0.00 C ATOM 648 C LEU A 42 10.667 -4.251 2.548 1.00 0.00 C ATOM 649 O LEU A 42 11.823 -4.441 2.934 1.00 0.00 O ATOM 650 CB LEU A 42 9.535 -2.689 4.162 1.00 0.00 C ATOM 651 CG LEU A 42 8.825 -1.355 4.476 1.00 0.00 C ATOM 652 CD1 LEU A 42 8.488 -1.290 5.970 1.00 0.00 C ATOM 653 CD2 LEU A 42 9.666 -0.132 4.096 1.00 0.00 C ATOM 0 H LEU A 42 7.997 -2.650 2.229 1.00 0.00 H new ATOM 0 HA LEU A 42 10.764 -2.100 2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 42 8.853 -3.506 4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.393 -2.787 4.827 1.00 0.00 H new ATOM 0 HG LEU A 42 7.917 -1.328 3.874 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.987 -0.347 6.189 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.831 -2.120 6.231 1.00 0.00 H new ATOM 0 HD13 LEU A 42 9.406 -1.357 6.553 1.00 0.00 H new ATOM 0 HD21 LEU A 42 9.116 0.777 4.339 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.604 -0.149 4.651 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.877 -0.153 3.027 1.00 0.00 H new ATOM 665 N LEU A 43 9.942 -5.229 1.992 1.00 0.00 N ATOM 666 CA LEU A 43 10.382 -6.606 1.745 1.00 0.00 C ATOM 667 C LEU A 43 10.631 -6.840 0.245 1.00 0.00 C ATOM 668 O LEU A 43 10.659 -7.988 -0.204 1.00 0.00 O ATOM 669 CB LEU A 43 9.355 -7.612 2.312 1.00 0.00 C ATOM 670 CG LEU A 43 9.393 -7.841 3.834 1.00 0.00 C ATOM 671 CD1 LEU A 43 9.168 -6.579 4.673 1.00 0.00 C ATOM 672 CD2 LEU A 43 8.325 -8.874 4.210 1.00 0.00 C ATOM 0 H LEU A 43 8.982 -5.072 1.686 1.00 0.00 H new ATOM 0 HA LEU A 43 11.328 -6.766 2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.356 -7.270 2.042 1.00 0.00 H new ATOM 0 HB3 LEU A 43 9.507 -8.572 1.818 1.00 0.00 H new ATOM 0 HG LEU A 43 10.401 -8.188 4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.211 -6.834 5.732 1.00 0.00 H new ATOM 0 HD12 LEU A 43 9.942 -5.847 4.444 1.00 0.00 H new ATOM 0 HD13 LEU A 43 8.190 -6.157 4.441 1.00 0.00 H new ATOM 0 HD21 LEU A 43 8.345 -9.042 5.287 1.00 0.00 H new ATOM 0 HD22 LEU A 43 7.342 -8.504 3.919 1.00 0.00 H new ATOM 0 HD23 LEU A 43 8.527 -9.812 3.692 1.00 0.00 H new ATOM 684 N ALA A 44 10.775 -5.784 -0.557 1.00 0.00 N ATOM 685 CA ALA A 44 11.096 -5.927 -1.977 1.00 0.00 C ATOM 686 C ALA A 44 12.545 -6.428 -2.194 1.00 0.00 C ATOM 687 O ALA A 44 13.289 -6.744 -1.256 1.00 0.00 O ATOM 688 CB ALA A 44 10.823 -4.616 -2.726 1.00 0.00 C ATOM 0 H ALA A 44 10.674 -4.818 -0.246 1.00 0.00 H new ATOM 0 HA ALA A 44 10.441 -6.692 -2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 44 11.068 -4.742 -3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.770 -4.353 -2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 44 11.437 -3.821 -2.303 1.00 0.00 H new ATOM 694 N LYS A 45 12.948 -6.525 -3.463 1.00 0.00 N ATOM 695 CA LYS A 45 14.246 -7.015 -3.930 1.00 0.00 C ATOM 696 C LYS A 45 15.376 -6.041 -3.620 1.00 0.00 C ATOM 697 O LYS A 45 16.438 -6.459 -3.151 1.00 0.00 O ATOM 698 CB LYS A 45 14.188 -7.169 -5.458 1.00 0.00 C ATOM 699 CG LYS A 45 13.193 -8.214 -5.956 1.00 0.00 C ATOM 700 CD LYS A 45 13.741 -9.636 -5.974 1.00 0.00 C ATOM 701 CE LYS A 45 12.779 -10.471 -6.824 1.00 0.00 C ATOM 702 NZ LYS A 45 13.431 -11.687 -7.329 1.00 0.00 N ATOM 0 H LYS A 45 12.343 -6.248 -4.236 1.00 0.00 H new ATOM 0 HA LYS A 45 14.443 -7.958 -3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.932 -6.205 -5.897 1.00 0.00 H new ATOM 0 HB3 LYS A 45 15.182 -7.431 -5.821 1.00 0.00 H new ATOM 0 HG2 LYS A 45 12.306 -8.186 -5.323 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.875 -7.946 -6.963 1.00 0.00 H new ATOM 0 HD2 LYS A 45 14.746 -9.657 -6.395 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.810 -10.036 -4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.907 -10.743 -6.229 1.00 0.00 H new ATOM 0 HE3 LYS A 45 12.419 -9.874 -7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.754 -12.232 -7.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.248 -11.424 -7.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 13.753 -12.267 -6.528 1.00 0.00 H new ATOM 716 N ASP A 46 15.177 -4.784 -4.002 1.00 0.00 N ATOM 717 CA ASP A 46 16.134 -3.692 -4.106 1.00 0.00 C ATOM 718 C ASP A 46 15.431 -2.373 -3.759 1.00 0.00 C ATOM 719 O ASP A 46 14.202 -2.300 -3.667 1.00 0.00 O ATOM 720 CB ASP A 46 16.711 -3.560 -5.530 1.00 0.00 C ATOM 721 CG ASP A 46 17.093 -4.879 -6.200 1.00 0.00 C ATOM 722 OD1 ASP A 46 18.126 -5.452 -5.793 1.00 0.00 O ATOM 723 OD2 ASP A 46 16.349 -5.361 -7.087 1.00 0.00 O ATOM 0 H ASP A 46 14.244 -4.475 -4.274 1.00 0.00 H new ATOM 0 HA ASP A 46 16.951 -3.907 -3.417 1.00 0.00 H new ATOM 0 HB2 ASP A 46 15.978 -3.051 -6.156 1.00 0.00 H new ATOM 0 HB3 ASP A 46 17.594 -2.922 -5.490 1.00 0.00 H new ATOM 728 N THR A 47 16.190 -1.284 -3.664 1.00 0.00 N ATOM 729 CA THR A 47 15.682 0.062 -3.442 1.00 0.00 C ATOM 730 C THR A 47 14.643 0.473 -4.491 1.00 0.00 C ATOM 731 O THR A 47 13.557 0.955 -4.139 1.00 0.00 O ATOM 732 CB THR A 47 16.887 1.015 -3.470 1.00 0.00 C ATOM 733 OG1 THR A 47 17.757 0.681 -2.410 1.00 0.00 O ATOM 734 CG2 THR A 47 16.486 2.482 -3.369 1.00 0.00 C ATOM 0 H THR A 47 17.206 -1.318 -3.742 1.00 0.00 H new ATOM 0 HA THR A 47 15.170 0.103 -2.481 1.00 0.00 H new ATOM 0 HB THR A 47 17.383 0.893 -4.433 1.00 0.00 H new ATOM 0 HG1 THR A 47 18.531 1.282 -2.420 1.00 0.00 H new ATOM 0 HG21 THR A 47 17.379 3.106 -3.394 1.00 0.00 H new ATOM 0 HG22 THR A 47 15.839 2.741 -4.207 1.00 0.00 H new ATOM 0 HG23 THR A 47 15.952 2.650 -2.433 1.00 0.00 H new ATOM 742 N THR A 48 15.010 0.402 -5.771 1.00 0.00 N ATOM 743 CA THR A 48 14.225 1.023 -6.820 1.00 0.00 C ATOM 744 C THR A 48 12.906 0.265 -6.961 1.00 0.00 C ATOM 745 O THR A 48 11.827 0.854 -6.897 1.00 0.00 O ATOM 746 CB THR A 48 15.067 1.142 -8.103 1.00 0.00 C ATOM 747 OG1 THR A 48 14.502 2.121 -8.944 1.00 0.00 O ATOM 748 CG2 THR A 48 15.261 -0.164 -8.887 1.00 0.00 C ATOM 0 H THR A 48 15.847 -0.081 -6.099 1.00 0.00 H new ATOM 0 HA THR A 48 13.952 2.049 -6.575 1.00 0.00 H new ATOM 0 HB THR A 48 16.066 1.425 -7.770 1.00 0.00 H new ATOM 0 HG1 THR A 48 15.038 2.199 -9.761 1.00 0.00 H new ATOM 0 HG21 THR A 48 15.868 0.029 -9.772 1.00 0.00 H new ATOM 0 HG22 THR A 48 15.764 -0.896 -8.255 1.00 0.00 H new ATOM 0 HG23 THR A 48 14.289 -0.554 -9.191 1.00 0.00 H new ATOM 756 N GLU A 49 12.988 -1.065 -7.006 1.00 0.00 N ATOM 757 CA GLU A 49 11.828 -1.917 -7.261 1.00 0.00 C ATOM 758 C GLU A 49 10.979 -2.082 -5.989 1.00 0.00 C ATOM 759 O GLU A 49 10.066 -2.901 -5.936 1.00 0.00 O ATOM 760 CB GLU A 49 12.287 -3.254 -7.882 1.00 0.00 C ATOM 761 CG GLU A 49 11.176 -3.994 -8.634 1.00 0.00 C ATOM 762 CD GLU A 49 10.547 -3.148 -9.738 1.00 0.00 C ATOM 763 OE1 GLU A 49 11.254 -2.866 -10.734 1.00 0.00 O ATOM 764 OE2 GLU A 49 9.356 -2.805 -9.584 1.00 0.00 O ATOM 0 H GLU A 49 13.858 -1.580 -6.867 1.00 0.00 H new ATOM 0 HA GLU A 49 11.172 -1.442 -7.990 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.113 -3.062 -8.567 1.00 0.00 H new ATOM 0 HB3 GLU A 49 12.672 -3.899 -7.092 1.00 0.00 H new ATOM 0 HG2 GLU A 49 11.583 -4.907 -9.069 1.00 0.00 H new ATOM 0 HG3 GLU A 49 10.403 -4.295 -7.927 1.00 0.00 H new ATOM 771 N ALA A 50 11.340 -1.399 -4.896 1.00 0.00 N ATOM 772 CA ALA A 50 10.452 -1.227 -3.764 1.00 0.00 C ATOM 773 C ALA A 50 9.470 -0.123 -4.134 1.00 0.00 C ATOM 774 O ALA A 50 8.269 -0.359 -4.236 1.00 0.00 O ATOM 775 CB ALA A 50 11.249 -0.889 -2.501 1.00 0.00 C ATOM 0 H ALA A 50 12.252 -0.957 -4.782 1.00 0.00 H new ATOM 0 HA ALA A 50 9.909 -2.146 -3.543 1.00 0.00 H new ATOM 0 HB1 ALA A 50 10.565 -0.764 -1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 50 11.946 -1.698 -2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 50 11.804 0.036 -2.658 1.00 0.00 H new ATOM 781 N PHE A 51 9.970 1.099 -4.344 1.00 0.00 N ATOM 782 CA PHE A 51 9.085 2.231 -4.562 1.00 0.00 C ATOM 783 C PHE A 51 8.372 2.143 -5.914 1.00 0.00 C ATOM 784 O PHE A 51 7.226 2.576 -6.020 1.00 0.00 O ATOM 785 CB PHE A 51 9.802 3.568 -4.313 1.00 0.00 C ATOM 786 CG PHE A 51 10.386 4.232 -5.536 1.00 0.00 C ATOM 787 CD1 PHE A 51 11.665 3.887 -6.009 1.00 0.00 C ATOM 788 CD2 PHE A 51 9.617 5.193 -6.219 1.00 0.00 C ATOM 789 CE1 PHE A 51 12.158 4.484 -7.180 1.00 0.00 C ATOM 790 CE2 PHE A 51 10.117 5.796 -7.380 1.00 0.00 C ATOM 791 CZ PHE A 51 11.381 5.435 -7.863 1.00 0.00 C ATOM 0 H PHE A 51 10.965 1.320 -4.366 1.00 0.00 H new ATOM 0 HA PHE A 51 8.290 2.188 -3.817 1.00 0.00 H new ATOM 0 HB2 PHE A 51 9.096 4.257 -3.849 1.00 0.00 H new ATOM 0 HB3 PHE A 51 10.604 3.401 -3.594 1.00 0.00 H new ATOM 0 HD1 PHE A 51 12.265 3.166 -5.474 1.00 0.00 H new ATOM 0 HD2 PHE A 51 8.640 5.466 -5.847 1.00 0.00 H new ATOM 0 HE1 PHE A 51 13.134 4.213 -7.556 1.00 0.00 H new ATOM 0 HE2 PHE A 51 9.529 6.537 -7.901 1.00 0.00 H new ATOM 0 HZ PHE A 51 11.761 5.890 -8.766 1.00 0.00 H new ATOM 801 N GLU A 52 8.950 1.480 -6.916 1.00 0.00 N ATOM 802 CA GLU A 52 8.253 1.249 -8.178 1.00 0.00 C ATOM 803 C GLU A 52 7.016 0.341 -8.033 1.00 0.00 C ATOM 804 O GLU A 52 6.190 0.303 -8.949 1.00 0.00 O ATOM 805 CB GLU A 52 9.226 0.758 -9.250 1.00 0.00 C ATOM 806 CG GLU A 52 10.010 1.931 -9.867 1.00 0.00 C ATOM 807 CD GLU A 52 9.103 2.884 -10.663 1.00 0.00 C ATOM 808 OE1 GLU A 52 8.457 2.467 -11.648 1.00 0.00 O ATOM 809 OE2 GLU A 52 9.014 4.080 -10.307 1.00 0.00 O ATOM 0 H GLU A 52 9.894 1.096 -6.877 1.00 0.00 H new ATOM 0 HA GLU A 52 7.856 2.209 -8.506 1.00 0.00 H new ATOM 0 HB2 GLU A 52 9.922 0.041 -8.813 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.676 0.233 -10.031 1.00 0.00 H new ATOM 0 HG2 GLU A 52 10.511 2.487 -9.075 1.00 0.00 H new ATOM 0 HG3 GLU A 52 10.788 1.540 -10.523 1.00 0.00 H new ATOM 816 N LYS A 53 6.789 -0.298 -6.875 1.00 0.00 N ATOM 817 CA LYS A 53 5.481 -0.870 -6.574 1.00 0.00 C ATOM 818 C LYS A 53 4.470 0.180 -6.120 1.00 0.00 C ATOM 819 O LYS A 53 3.294 0.075 -6.462 1.00 0.00 O ATOM 820 CB LYS A 53 5.560 -1.934 -5.481 1.00 0.00 C ATOM 821 CG LYS A 53 6.606 -3.028 -5.676 1.00 0.00 C ATOM 822 CD LYS A 53 6.224 -4.256 -4.847 1.00 0.00 C ATOM 823 CE LYS A 53 7.099 -5.459 -5.188 1.00 0.00 C ATOM 824 NZ LYS A 53 6.869 -5.957 -6.567 1.00 0.00 N ATOM 0 H LYS A 53 7.489 -0.427 -6.144 1.00 0.00 H new ATOM 0 HA LYS A 53 5.149 -1.315 -7.512 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.759 -1.436 -4.532 1.00 0.00 H new ATOM 0 HB3 LYS A 53 4.582 -2.407 -5.393 1.00 0.00 H new ATOM 0 HG2 LYS A 53 6.675 -3.296 -6.730 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.588 -2.664 -5.374 1.00 0.00 H new ATOM 0 HD2 LYS A 53 6.321 -4.024 -3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 53 5.178 -4.504 -5.025 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.148 -5.185 -5.074 1.00 0.00 H new ATOM 0 HE3 LYS A 53 6.900 -6.262 -4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 7.283 -6.906 -6.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 5.847 -6.004 -6.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 7.316 -5.311 -7.249 1.00 0.00 H new ATOM 838 N MET A 54 4.858 1.163 -5.298 1.00 0.00 N ATOM 839 CA MET A 54 3.842 2.038 -4.690 1.00 0.00 C ATOM 840 C MET A 54 3.201 2.933 -5.744 1.00 0.00 C ATOM 841 O MET A 54 1.989 3.126 -5.744 1.00 0.00 O ATOM 842 CB MET A 54 4.348 2.855 -3.493 1.00 0.00 C ATOM 843 CG MET A 54 5.350 3.975 -3.802 1.00 0.00 C ATOM 844 SD MET A 54 5.903 4.945 -2.383 1.00 0.00 S ATOM 845 CE MET A 54 6.932 3.655 -1.657 1.00 0.00 C ATOM 0 H MET A 54 5.824 1.370 -5.045 1.00 0.00 H new ATOM 0 HA MET A 54 3.083 1.373 -4.279 1.00 0.00 H new ATOM 0 HB2 MET A 54 3.486 3.297 -2.993 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.811 2.169 -2.783 1.00 0.00 H new ATOM 0 HG2 MET A 54 6.225 3.533 -4.280 1.00 0.00 H new ATOM 0 HG3 MET A 54 4.898 4.652 -4.527 1.00 0.00 H new ATOM 0 HE1 MET A 54 7.249 3.961 -0.660 1.00 0.00 H new ATOM 0 HE2 MET A 54 6.360 2.729 -1.588 1.00 0.00 H new ATOM 0 HE3 MET A 54 7.809 3.494 -2.284 1.00 0.00 H new ATOM 855 N VAL A 55 4.004 3.414 -6.687 1.00 0.00 N ATOM 856 CA VAL A 55 3.628 4.289 -7.793 1.00 0.00 C ATOM 857 C VAL A 55 2.554 3.712 -8.719 1.00 0.00 C ATOM 858 O VAL A 55 1.938 4.403 -9.528 1.00 0.00 O ATOM 859 CB VAL A 55 4.891 4.562 -8.601 1.00 0.00 C ATOM 860 CG1 VAL A 55 5.893 5.364 -7.744 1.00 0.00 C ATOM 861 CG2 VAL A 55 5.560 3.302 -9.132 1.00 0.00 C ATOM 0 H VAL A 55 4.999 3.189 -6.701 1.00 0.00 H new ATOM 0 HA VAL A 55 3.192 5.192 -7.366 1.00 0.00 H new ATOM 0 HB VAL A 55 4.583 5.139 -9.473 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.795 5.558 -8.325 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.442 6.311 -7.448 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.151 4.791 -6.854 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.452 3.574 -9.697 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.841 2.660 -8.297 1.00 0.00 H new ATOM 0 HG23 VAL A 55 4.867 2.769 -9.783 1.00 0.00 H new ATOM 871 N SER A 56 2.353 2.415 -8.622 1.00 0.00 N ATOM 872 CA SER A 56 1.342 1.664 -9.310 1.00 0.00 C ATOM 873 C SER A 56 0.032 1.717 -8.508 1.00 0.00 C ATOM 874 O SER A 56 -1.004 2.084 -9.072 1.00 0.00 O ATOM 875 CB SER A 56 1.954 0.282 -9.475 1.00 0.00 C ATOM 876 OG SER A 56 3.075 0.308 -10.342 1.00 0.00 O ATOM 0 H SER A 56 2.931 1.827 -8.022 1.00 0.00 H new ATOM 0 HA SER A 56 1.062 2.050 -10.290 1.00 0.00 H new ATOM 0 HB2 SER A 56 2.256 -0.102 -8.500 1.00 0.00 H new ATOM 0 HB3 SER A 56 1.204 -0.404 -9.869 1.00 0.00 H new ATOM 0 HG SER A 56 3.445 -0.595 -10.425 1.00 0.00 H new ATOM 882 N LEU A 57 0.056 1.448 -7.189 1.00 0.00 N ATOM 883 CA LEU A 57 -1.182 1.409 -6.402 1.00 0.00 C ATOM 884 C LEU A 57 -1.891 2.750 -6.384 1.00 0.00 C ATOM 885 O LEU A 57 -3.111 2.809 -6.544 1.00 0.00 O ATOM 886 CB LEU A 57 -1.135 0.843 -4.988 1.00 0.00 C ATOM 887 CG LEU A 57 0.030 1.155 -4.059 1.00 0.00 C ATOM 888 CD1 LEU A 57 -0.002 2.538 -3.386 1.00 0.00 C ATOM 889 CD2 LEU A 57 -0.044 0.136 -2.924 1.00 0.00 C ATOM 0 H LEU A 57 0.905 1.258 -6.657 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.746 0.662 -6.961 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.044 1.170 -4.482 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.192 -0.242 -5.076 1.00 0.00 H new ATOM 0 HG LEU A 57 0.930 1.126 -4.674 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.874 2.652 -2.748 1.00 0.00 H new ATOM 0 HD12 LEU A 57 0.002 3.315 -4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -0.905 2.628 -2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 57 0.772 0.312 -2.223 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.997 0.238 -2.405 1.00 0.00 H new ATOM 0 HD23 LEU A 57 0.040 -0.871 -3.333 1.00 0.00 H new ATOM 901 N LEU A 58 -1.140 3.831 -6.195 1.00 0.00 N ATOM 902 CA LEU A 58 -1.699 5.162 -5.989 1.00 0.00 C ATOM 903 C LEU A 58 -2.555 5.637 -7.170 1.00 0.00 C ATOM 904 O LEU A 58 -3.293 6.607 -7.030 1.00 0.00 O ATOM 905 CB LEU A 58 -0.582 6.160 -5.625 1.00 0.00 C ATOM 906 CG LEU A 58 0.638 6.205 -6.567 1.00 0.00 C ATOM 907 CD1 LEU A 58 0.274 6.419 -8.027 1.00 0.00 C ATOM 908 CD2 LEU A 58 1.677 7.221 -6.098 1.00 0.00 C ATOM 0 H LEU A 58 -0.120 3.807 -6.180 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.387 5.107 -5.145 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.017 7.158 -5.584 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.229 5.925 -4.621 1.00 0.00 H new ATOM 0 HG LEU A 58 1.085 5.213 -6.513 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.182 6.440 -8.629 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.367 5.605 -8.365 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -0.255 7.366 -8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.521 7.223 -6.788 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.228 8.214 -6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.024 6.952 -5.100 1.00 0.00 H new ATOM 920 N SER A 59 -2.492 4.947 -8.310 1.00 0.00 N ATOM 921 CA SER A 59 -3.206 5.263 -9.518 1.00 0.00 C ATOM 922 C SER A 59 -4.449 4.383 -9.580 1.00 0.00 C ATOM 923 O SER A 59 -5.548 4.907 -9.774 1.00 0.00 O ATOM 924 CB SER A 59 -2.260 5.061 -10.707 1.00 0.00 C ATOM 925 OG SER A 59 -2.914 5.286 -11.944 1.00 0.00 O ATOM 0 H SER A 59 -1.910 4.115 -8.406 1.00 0.00 H new ATOM 0 HA SER A 59 -3.539 6.301 -9.544 1.00 0.00 H new ATOM 0 HB2 SER A 59 -1.412 5.739 -10.616 1.00 0.00 H new ATOM 0 HB3 SER A 59 -1.861 4.047 -10.686 1.00 0.00 H new ATOM 0 HG SER A 59 -2.280 5.150 -12.679 1.00 0.00 H new ATOM 931 N VAL A 60 -4.296 3.066 -9.397 1.00 0.00 N ATOM 932 CA VAL A 60 -5.405 2.120 -9.422 1.00 0.00 C ATOM 933 C VAL A 60 -6.455 2.490 -8.367 1.00 0.00 C ATOM 934 O VAL A 60 -7.646 2.458 -8.685 1.00 0.00 O ATOM 935 CB VAL A 60 -4.907 0.655 -9.350 1.00 0.00 C ATOM 936 CG1 VAL A 60 -3.997 0.341 -8.170 1.00 0.00 C ATOM 937 CG2 VAL A 60 -6.068 -0.344 -9.377 1.00 0.00 C ATOM 0 H VAL A 60 -3.390 2.629 -9.227 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.914 2.191 -10.383 1.00 0.00 H new ATOM 0 HB VAL A 60 -4.299 0.545 -10.248 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.702 -0.708 -8.207 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.108 0.970 -8.218 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -4.529 0.535 -7.239 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.675 -1.360 -9.325 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.723 -0.164 -8.525 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.633 -0.221 -10.301 1.00 0.00 H new ATOM 947 N LEU A 61 -6.045 2.898 -7.153 1.00 0.00 N ATOM 948 CA LEU A 61 -6.989 3.331 -6.125 1.00 0.00 C ATOM 949 C LEU A 61 -7.738 4.560 -6.605 1.00 0.00 C ATOM 950 O LEU A 61 -8.964 4.565 -6.653 1.00 0.00 O ATOM 951 CB LEU A 61 -6.310 3.699 -4.792 1.00 0.00 C ATOM 952 CG LEU A 61 -5.960 2.578 -3.800 1.00 0.00 C ATOM 953 CD1 LEU A 61 -6.904 1.380 -3.827 1.00 0.00 C ATOM 954 CD2 LEU A 61 -4.570 2.031 -4.024 1.00 0.00 C ATOM 0 H LEU A 61 -5.067 2.934 -6.867 1.00 0.00 H new ATOM 0 HA LEU A 61 -7.655 2.486 -5.951 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.388 4.230 -5.028 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -6.960 4.405 -4.275 1.00 0.00 H new ATOM 0 HG LEU A 61 -6.048 3.076 -2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -6.577 0.642 -3.094 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -7.915 1.708 -3.585 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -6.896 0.933 -4.821 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.368 1.242 -3.300 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -4.497 1.625 -5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.840 2.831 -3.901 1.00 0.00 H new ATOM 966 N LEU A 62 -7.010 5.627 -6.931 1.00 0.00 N ATOM 967 CA LEU A 62 -7.622 6.906 -7.259 1.00 0.00 C ATOM 968 C LEU A 62 -8.449 6.803 -8.540 1.00 0.00 C ATOM 969 O LEU A 62 -9.357 7.613 -8.707 1.00 0.00 O ATOM 970 CB LEU A 62 -6.525 7.975 -7.413 1.00 0.00 C ATOM 971 CG LEU A 62 -6.174 8.713 -6.107 1.00 0.00 C ATOM 972 CD1 LEU A 62 -5.838 7.769 -4.944 1.00 0.00 C ATOM 973 CD2 LEU A 62 -4.990 9.645 -6.367 1.00 0.00 C ATOM 0 H LEU A 62 -5.991 5.627 -6.974 1.00 0.00 H new ATOM 0 HA LEU A 62 -8.294 7.192 -6.450 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.624 7.501 -7.803 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.847 8.706 -8.155 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.059 9.273 -5.806 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -5.601 8.355 -4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -6.695 7.128 -4.737 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.980 7.153 -5.212 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -4.734 10.172 -5.448 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -4.133 9.060 -6.701 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.258 10.368 -7.137 1.00 0.00 H new ATOM 985 N SER A 63 -8.193 5.812 -9.398 1.00 0.00 N ATOM 986 CA SER A 63 -8.997 5.524 -10.581 1.00 0.00 C ATOM 987 C SER A 63 -10.265 4.722 -10.240 1.00 0.00 C ATOM 988 O SER A 63 -11.034 4.432 -11.158 1.00 0.00 O ATOM 989 CB SER A 63 -8.139 4.781 -11.616 1.00 0.00 C ATOM 990 OG SER A 63 -8.860 4.561 -12.817 1.00 0.00 O ATOM 0 H SER A 63 -7.404 5.176 -9.284 1.00 0.00 H new ATOM 0 HA SER A 63 -9.332 6.472 -11.002 1.00 0.00 H new ATOM 0 HB2 SER A 63 -7.240 5.359 -11.829 1.00 0.00 H new ATOM 0 HB3 SER A 63 -7.813 3.826 -11.204 1.00 0.00 H new ATOM 0 HG SER A 63 -9.819 4.514 -12.619 1.00 0.00 H new ATOM 996 N MET A 64 -10.503 4.346 -8.980 1.00 0.00 N ATOM 997 CA MET A 64 -11.737 3.691 -8.555 1.00 0.00 C ATOM 998 C MET A 64 -12.467 4.455 -7.451 1.00 0.00 C ATOM 999 O MET A 64 -13.585 4.078 -7.105 1.00 0.00 O ATOM 1000 CB MET A 64 -11.481 2.210 -8.207 1.00 0.00 C ATOM 1001 CG MET A 64 -11.050 1.867 -6.762 1.00 0.00 C ATOM 1002 SD MET A 64 -12.130 0.644 -5.961 1.00 0.00 S ATOM 1003 CE MET A 64 -11.930 1.101 -4.217 1.00 0.00 C ATOM 0 H MET A 64 -9.836 4.490 -8.222 1.00 0.00 H new ATOM 0 HA MET A 64 -12.424 3.706 -9.401 1.00 0.00 H new ATOM 0 HB2 MET A 64 -12.393 1.654 -8.424 1.00 0.00 H new ATOM 0 HB3 MET A 64 -10.711 1.837 -8.882 1.00 0.00 H new ATOM 0 HG2 MET A 64 -10.029 1.486 -6.776 1.00 0.00 H new ATOM 0 HG3 MET A 64 -11.042 2.780 -6.166 1.00 0.00 H new ATOM 0 HE1 MET A 64 -12.462 0.385 -3.590 1.00 0.00 H new ATOM 0 HE2 MET A 64 -10.871 1.094 -3.958 1.00 0.00 H new ATOM 0 HE3 MET A 64 -12.337 2.099 -4.053 1.00 0.00 H new ATOM 1013 N GLN A 65 -11.854 5.489 -6.860 1.00 0.00 N ATOM 1014 CA GLN A 65 -12.436 6.166 -5.705 1.00 0.00 C ATOM 1015 C GLN A 65 -12.068 7.646 -5.564 1.00 0.00 C ATOM 1016 O GLN A 65 -12.872 8.421 -5.050 1.00 0.00 O ATOM 1017 CB GLN A 65 -12.078 5.366 -4.443 1.00 0.00 C ATOM 1018 CG GLN A 65 -10.645 5.535 -3.910 1.00 0.00 C ATOM 1019 CD GLN A 65 -10.219 4.330 -3.074 1.00 0.00 C ATOM 1020 OE1 GLN A 65 -10.426 4.295 -1.769 1.00 0.00 O flip ATOM 1021 NE2 GLN A 65 -9.661 3.368 -3.584 1.00 0.00 N flip ATOM 0 H GLN A 65 -10.958 5.870 -7.165 1.00 0.00 H new ATOM 0 HA GLN A 65 -13.515 6.188 -5.856 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -12.772 5.648 -3.651 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -12.243 4.309 -4.650 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -9.957 5.663 -4.745 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -10.584 6.440 -3.305 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -9.482 3.355 -4.588 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -9.374 2.579 -3.005 1.00 0.00 H new ATOM 1030 N GLY A 66 -10.879 8.053 -6.018 1.00 0.00 N ATOM 1031 CA GLY A 66 -10.413 9.425 -5.873 1.00 0.00 C ATOM 1032 C GLY A 66 -10.180 9.802 -4.412 1.00 0.00 C ATOM 1033 O GLY A 66 -10.857 10.682 -3.887 1.00 0.00 O ATOM 0 H GLY A 66 -10.218 7.439 -6.494 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -9.486 9.553 -6.432 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -11.145 10.104 -6.310 1.00 0.00 H new ATOM 1037 N ALA A 67 -9.229 9.129 -3.760 1.00 0.00 N ATOM 1038 CA ALA A 67 -8.825 9.434 -2.391 1.00 0.00 C ATOM 1039 C ALA A 67 -7.966 10.700 -2.328 1.00 0.00 C ATOM 1040 O ALA A 67 -7.445 11.103 -3.371 1.00 0.00 O ATOM 1041 CB ALA A 67 -8.006 8.261 -1.865 1.00 0.00 C ATOM 0 H ALA A 67 -8.715 8.351 -4.173 1.00 0.00 H new ATOM 0 HA ALA A 67 -9.719 9.599 -1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -7.692 8.466 -0.842 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.613 7.356 -1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -7.126 8.121 -2.493 1.00 0.00 H new ATOM 1047 N VAL A 68 -7.700 11.244 -1.128 1.00 0.00 N ATOM 1048 CA VAL A 68 -6.767 12.374 -0.997 1.00 0.00 C ATOM 1049 C VAL A 68 -5.404 11.944 -0.435 1.00 0.00 C ATOM 1050 O VAL A 68 -4.391 12.091 -1.115 1.00 0.00 O ATOM 1051 CB VAL A 68 -7.418 13.578 -0.282 1.00 0.00 C ATOM 1052 CG1 VAL A 68 -8.513 14.187 -1.171 1.00 0.00 C ATOM 1053 CG2 VAL A 68 -8.012 13.283 1.097 1.00 0.00 C ATOM 0 H VAL A 68 -8.110 10.926 -0.250 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.539 12.737 -1.999 1.00 0.00 H new ATOM 0 HB VAL A 68 -6.597 14.274 -0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.967 15.036 -0.659 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -8.074 14.522 -2.111 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -9.276 13.436 -1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.443 14.195 1.510 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -8.789 12.524 1.004 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.228 12.919 1.761 1.00 0.00 H new ATOM 1063 N ASP A 69 -5.353 11.361 0.762 1.00 0.00 N ATOM 1064 CA ASP A 69 -4.146 11.117 1.579 1.00 0.00 C ATOM 1065 C ASP A 69 -3.261 9.981 1.064 1.00 0.00 C ATOM 1066 O ASP A 69 -2.486 9.415 1.820 1.00 0.00 O ATOM 1067 CB ASP A 69 -4.578 10.942 3.047 1.00 0.00 C ATOM 1068 CG ASP A 69 -5.093 12.261 3.609 1.00 0.00 C ATOM 1069 OD1 ASP A 69 -4.378 13.279 3.491 1.00 0.00 O ATOM 1070 OD2 ASP A 69 -6.265 12.300 4.045 1.00 0.00 O ATOM 0 H ASP A 69 -6.198 11.023 1.222 1.00 0.00 H new ATOM 0 HA ASP A 69 -3.494 11.987 1.499 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -5.356 10.181 3.116 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -3.735 10.590 3.642 1.00 0.00 H new ATOM 1075 N ILE A 70 -3.319 9.644 -0.220 1.00 0.00 N ATOM 1076 CA ILE A 70 -2.557 8.544 -0.815 1.00 0.00 C ATOM 1077 C ILE A 70 -1.043 8.781 -0.735 1.00 0.00 C ATOM 1078 O ILE A 70 -0.260 7.835 -0.686 1.00 0.00 O ATOM 1079 CB ILE A 70 -3.084 8.292 -2.245 1.00 0.00 C ATOM 1080 CG1 ILE A 70 -2.657 6.940 -2.853 1.00 0.00 C ATOM 1081 CG2 ILE A 70 -2.699 9.419 -3.218 1.00 0.00 C ATOM 1082 CD1 ILE A 70 -3.342 5.721 -2.227 1.00 0.00 C ATOM 0 H ILE A 70 -3.908 10.136 -0.892 1.00 0.00 H new ATOM 0 HA ILE A 70 -2.711 7.631 -0.240 1.00 0.00 H new ATOM 0 HB ILE A 70 -4.166 8.268 -2.119 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -2.870 6.952 -3.922 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -1.578 6.831 -2.744 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -3.093 9.194 -4.209 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -3.118 10.362 -2.866 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -1.613 9.501 -3.269 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -2.984 4.813 -2.713 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -3.109 5.679 -1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -4.421 5.802 -2.359 1.00 0.00 H new ATOM 1094 N ASN A 71 -0.623 10.046 -0.690 1.00 0.00 N ATOM 1095 CA ASN A 71 0.781 10.430 -0.603 1.00 0.00 C ATOM 1096 C ASN A 71 1.316 10.379 0.833 1.00 0.00 C ATOM 1097 O ASN A 71 2.509 10.614 1.023 1.00 0.00 O ATOM 1098 CB ASN A 71 0.944 11.864 -1.164 1.00 0.00 C ATOM 1099 CG ASN A 71 1.129 11.993 -2.674 1.00 0.00 C ATOM 1100 OD1 ASN A 71 1.631 13.010 -3.144 1.00 0.00 O ATOM 1101 ND2 ASN A 71 0.700 11.037 -3.482 1.00 0.00 N ATOM 0 H ASN A 71 -1.260 10.842 -0.713 1.00 0.00 H new ATOM 0 HA ASN A 71 1.359 9.715 -1.188 1.00 0.00 H new ATOM 0 HB2 ASN A 71 0.066 12.443 -0.878 1.00 0.00 H new ATOM 0 HB3 ASN A 71 1.802 12.325 -0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 71 0.787 11.146 -4.492 1.00 0.00 H new ATOM 0 HD22 ASN A 71 0.283 10.191 -3.094 1.00 0.00 H new ATOM 1108 N ARG A 72 0.479 10.122 1.850 1.00 0.00 N ATOM 1109 CA ARG A 72 0.948 10.104 3.236 1.00 0.00 C ATOM 1110 C ARG A 72 1.727 8.820 3.483 1.00 0.00 C ATOM 1111 O ARG A 72 2.925 8.909 3.709 1.00 0.00 O ATOM 1112 CB ARG A 72 -0.189 10.345 4.245 1.00 0.00 C ATOM 1113 CG ARG A 72 -0.325 11.819 4.612 1.00 0.00 C ATOM 1114 CD ARG A 72 -1.075 12.559 3.509 1.00 0.00 C ATOM 1115 NE ARG A 72 -0.688 13.973 3.444 1.00 0.00 N ATOM 1116 CZ ARG A 72 -1.223 14.866 2.607 1.00 0.00 C ATOM 1117 NH1 ARG A 72 -2.454 14.694 2.139 1.00 0.00 N ATOM 1118 NH2 ARG A 72 -0.502 15.916 2.239 1.00 0.00 N ATOM 0 H ARG A 72 -0.516 9.926 1.737 1.00 0.00 H new ATOM 0 HA ARG A 72 1.627 10.941 3.396 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -1.129 9.988 3.824 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -0.002 9.763 5.147 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -0.858 11.920 5.558 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.661 12.261 4.753 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -0.874 12.082 2.550 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -2.148 12.483 3.684 1.00 0.00 H new ATOM 0 HE ARG A 72 0.039 14.296 4.082 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -2.996 13.877 2.418 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -2.857 15.379 1.500 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.447 16.033 2.594 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.896 16.607 1.600 1.00 0.00 H new ATOM 1132 N LEU A 73 1.108 7.648 3.304 1.00 0.00 N ATOM 1133 CA LEU A 73 1.750 6.337 3.462 1.00 0.00 C ATOM 1134 C LEU A 73 3.041 6.183 2.651 1.00 0.00 C ATOM 1135 O LEU A 73 3.855 5.318 2.965 1.00 0.00 O ATOM 1136 CB LEU A 73 0.788 5.176 3.118 1.00 0.00 C ATOM 1137 CG LEU A 73 0.295 5.136 1.650 1.00 0.00 C ATOM 1138 CD1 LEU A 73 0.162 3.712 1.118 1.00 0.00 C ATOM 1139 CD2 LEU A 73 -1.084 5.775 1.484 1.00 0.00 C ATOM 0 H LEU A 73 0.125 7.582 3.039 1.00 0.00 H new ATOM 0 HA LEU A 73 2.016 6.286 4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.288 4.234 3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -0.080 5.239 3.774 1.00 0.00 H new ATOM 0 HG LEU A 73 1.053 5.689 1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.187 3.740 0.086 1.00 0.00 H new ATOM 0 HD12 LEU A 73 1.132 3.216 1.160 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -0.554 3.161 1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -1.386 5.722 0.438 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -1.809 5.241 2.098 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -1.042 6.818 1.797 1.00 0.00 H new ATOM 1151 N CYS A 74 3.236 6.978 1.596 1.00 0.00 N ATOM 1152 CA CYS A 74 4.487 7.015 0.859 1.00 0.00 C ATOM 1153 C CYS A 74 5.610 7.509 1.768 1.00 0.00 C ATOM 1154 O CYS A 74 6.660 6.882 1.815 1.00 0.00 O ATOM 1155 CB CYS A 74 4.328 7.899 -0.381 1.00 0.00 C ATOM 1156 SG CYS A 74 3.145 7.093 -1.496 1.00 0.00 S ATOM 0 H CYS A 74 2.525 7.613 1.234 1.00 0.00 H new ATOM 0 HA CYS A 74 4.750 6.012 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 74 3.972 8.890 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 74 5.289 8.035 -0.878 1.00 0.00 H new ATOM 0 HG CYS A 74 3.736 6.124 -2.129 1.00 0.00 H new ATOM 1162 N GLU A 75 5.405 8.595 2.505 1.00 0.00 N ATOM 1163 CA GLU A 75 6.436 9.157 3.369 1.00 0.00 C ATOM 1164 C GLU A 75 6.741 8.210 4.530 1.00 0.00 C ATOM 1165 O GLU A 75 7.883 8.176 4.983 1.00 0.00 O ATOM 1166 CB GLU A 75 6.021 10.553 3.857 1.00 0.00 C ATOM 1167 CG GLU A 75 5.847 11.464 2.636 1.00 0.00 C ATOM 1168 CD GLU A 75 5.642 12.948 2.939 1.00 0.00 C ATOM 1169 OE1 GLU A 75 5.192 13.347 4.033 1.00 0.00 O ATOM 1170 OE2 GLU A 75 5.940 13.756 2.023 1.00 0.00 O ATOM 0 H GLU A 75 4.524 9.108 2.520 1.00 0.00 H new ATOM 0 HA GLU A 75 7.356 9.271 2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.091 10.496 4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 75 6.777 10.960 4.528 1.00 0.00 H new ATOM 0 HG2 GLU A 75 6.726 11.360 2.000 1.00 0.00 H new ATOM 0 HG3 GLU A 75 4.993 11.109 2.059 1.00 0.00 H new ATOM 1177 N GLU A 76 5.788 7.377 4.952 1.00 0.00 N ATOM 1178 CA GLU A 76 6.100 6.191 5.728 1.00 0.00 C ATOM 1179 C GLU A 76 6.953 5.231 4.872 1.00 0.00 C ATOM 1180 O GLU A 76 8.179 5.235 4.984 1.00 0.00 O ATOM 1181 CB GLU A 76 4.824 5.536 6.301 1.00 0.00 C ATOM 1182 CG GLU A 76 4.431 6.055 7.700 1.00 0.00 C ATOM 1183 CD GLU A 76 3.668 7.390 7.761 1.00 0.00 C ATOM 1184 OE1 GLU A 76 3.410 8.040 6.730 1.00 0.00 O ATOM 1185 OE2 GLU A 76 3.347 7.831 8.892 1.00 0.00 O ATOM 0 H GLU A 76 4.794 7.508 4.765 1.00 0.00 H new ATOM 0 HA GLU A 76 6.693 6.469 6.600 1.00 0.00 H new ATOM 0 HB2 GLU A 76 3.997 5.711 5.613 1.00 0.00 H new ATOM 0 HB3 GLU A 76 4.972 4.457 6.353 1.00 0.00 H new ATOM 0 HG2 GLU A 76 3.820 5.293 8.185 1.00 0.00 H new ATOM 0 HG3 GLU A 76 5.341 6.158 8.291 1.00 0.00 H new ATOM 1192 N MET A 77 6.361 4.372 4.040 1.00 0.00 N ATOM 1193 CA MET A 77 7.042 3.175 3.536 1.00 0.00 C ATOM 1194 C MET A 77 8.282 3.472 2.691 1.00 0.00 C ATOM 1195 O MET A 77 9.234 2.693 2.702 1.00 0.00 O ATOM 1196 CB MET A 77 6.051 2.292 2.775 1.00 0.00 C ATOM 1197 CG MET A 77 5.576 2.888 1.449 1.00 0.00 C ATOM 1198 SD MET A 77 3.965 2.241 0.917 1.00 0.00 S ATOM 1199 CE MET A 77 3.362 3.581 -0.127 1.00 0.00 C ATOM 0 H MET A 77 5.406 4.483 3.699 1.00 0.00 H new ATOM 0 HA MET A 77 7.415 2.639 4.409 1.00 0.00 H new ATOM 0 HB2 MET A 77 6.516 1.326 2.581 1.00 0.00 H new ATOM 0 HB3 MET A 77 5.184 2.107 3.409 1.00 0.00 H new ATOM 0 HG2 MET A 77 5.512 3.972 1.546 1.00 0.00 H new ATOM 0 HG3 MET A 77 6.317 2.681 0.677 1.00 0.00 H new ATOM 0 HE1 MET A 77 2.636 3.189 -0.839 1.00 0.00 H new ATOM 0 HE2 MET A 77 2.888 4.341 0.494 1.00 0.00 H new ATOM 0 HE3 MET A 77 4.198 4.025 -0.668 1.00 0.00 H new ATOM 1209 N LEU A 78 8.294 4.582 1.956 1.00 0.00 N ATOM 1210 CA LEU A 78 9.404 4.943 1.092 1.00 0.00 C ATOM 1211 C LEU A 78 10.590 5.343 1.969 1.00 0.00 C ATOM 1212 O LEU A 78 11.692 4.827 1.792 1.00 0.00 O ATOM 1213 CB LEU A 78 8.972 6.073 0.137 1.00 0.00 C ATOM 1214 CG LEU A 78 9.549 5.996 -1.277 1.00 0.00 C ATOM 1215 CD1 LEU A 78 9.071 7.229 -2.050 1.00 0.00 C ATOM 1216 CD2 LEU A 78 11.061 5.826 -1.287 1.00 0.00 C ATOM 0 H LEU A 78 7.528 5.256 1.946 1.00 0.00 H new ATOM 0 HA LEU A 78 9.707 4.100 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 78 7.884 6.070 0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 78 9.261 7.027 0.577 1.00 0.00 H new ATOM 0 HG LEU A 78 9.182 5.099 -1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 78 9.469 7.199 -3.064 1.00 0.00 H new ATOM 0 HD12 LEU A 78 7.982 7.235 -2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 78 9.422 8.131 -1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 78 11.415 5.777 -2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 78 11.526 6.674 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 78 11.327 4.905 -0.768 1.00 0.00 H new ATOM 1228 N ASP A 79 10.376 6.215 2.958 1.00 0.00 N ATOM 1229 CA ASP A 79 11.463 6.665 3.831 1.00 0.00 C ATOM 1230 C ASP A 79 11.913 5.527 4.752 1.00 0.00 C ATOM 1231 O ASP A 79 13.097 5.373 5.039 1.00 0.00 O ATOM 1232 CB ASP A 79 11.051 7.911 4.631 1.00 0.00 C ATOM 1233 CG ASP A 79 12.200 8.893 4.915 1.00 0.00 C ATOM 1234 OD1 ASP A 79 13.337 8.731 4.407 1.00 0.00 O ATOM 1235 OD2 ASP A 79 11.947 9.905 5.604 1.00 0.00 O ATOM 0 H ASP A 79 9.466 6.621 3.173 1.00 0.00 H new ATOM 0 HA ASP A 79 12.311 6.949 3.208 1.00 0.00 H new ATOM 0 HB2 ASP A 79 10.268 8.436 4.084 1.00 0.00 H new ATOM 0 HB3 ASP A 79 10.619 7.592 5.580 1.00 0.00 H new ATOM 1240 N ASN A 80 10.986 4.643 5.134 1.00 0.00 N ATOM 1241 CA ASN A 80 11.266 3.485 5.992 1.00 0.00 C ATOM 1242 C ASN A 80 12.113 2.426 5.301 1.00 0.00 C ATOM 1243 O ASN A 80 12.707 1.594 5.989 1.00 0.00 O ATOM 1244 CB ASN A 80 9.987 2.802 6.490 1.00 0.00 C ATOM 1245 CG ASN A 80 9.437 3.510 7.714 1.00 0.00 C ATOM 1246 OD1 ASN A 80 9.504 2.997 8.822 1.00 0.00 O ATOM 1247 ND2 ASN A 80 8.856 4.680 7.546 1.00 0.00 N ATOM 0 H ASN A 80 10.008 4.711 4.853 1.00 0.00 H new ATOM 0 HA ASN A 80 11.819 3.901 6.834 1.00 0.00 H new ATOM 0 HB2 ASN A 80 9.238 2.802 5.698 1.00 0.00 H new ATOM 0 HB3 ASN A 80 10.197 1.760 6.731 1.00 0.00 H new ATOM 0 HD21 ASN A 80 8.455 5.170 8.346 1.00 0.00 H new ATOM 0 HD22 ASN A 80 8.807 5.096 6.616 1.00 0.00 H new ATOM 1254 N ARG A 81 12.201 2.417 3.966 1.00 0.00 N ATOM 1255 CA ARG A 81 13.254 1.644 3.324 1.00 0.00 C ATOM 1256 C ARG A 81 14.521 2.471 3.161 1.00 0.00 C ATOM 1257 O ARG A 81 15.617 1.937 3.334 1.00 0.00 O ATOM 1258 CB ARG A 81 12.764 0.952 2.056 1.00 0.00 C ATOM 1259 CG ARG A 81 12.434 1.840 0.853 1.00 0.00 C ATOM 1260 CD ARG A 81 13.224 1.338 -0.355 1.00 0.00 C ATOM 1261 NE ARG A 81 13.102 2.173 -1.565 1.00 0.00 N ATOM 1262 CZ ARG A 81 13.601 3.403 -1.747 1.00 0.00 C ATOM 1263 NH1 ARG A 81 14.111 4.099 -0.741 1.00 0.00 N ATOM 1264 NH2 ARG A 81 13.626 3.946 -2.957 1.00 0.00 N ATOM 0 H ARG A 81 11.577 2.919 3.334 1.00 0.00 H new ATOM 0 HA ARG A 81 13.535 0.822 3.982 1.00 0.00 H new ATOM 0 HB2 ARG A 81 13.525 0.235 1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 81 11.871 0.380 2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 81 11.365 1.812 0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 81 12.689 2.878 1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 81 14.277 1.272 -0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 81 12.893 0.327 -0.593 1.00 0.00 H new ATOM 0 HE ARG A 81 12.583 1.771 -2.346 1.00 0.00 H new ATOM 0 HH11 ARG A 81 14.130 3.700 0.198 1.00 0.00 H new ATOM 0 HH12 ARG A 81 14.485 5.034 -0.905 1.00 0.00 H new ATOM 0 HH21 ARG A 81 13.264 3.427 -3.757 1.00 0.00 H new ATOM 0 HH22 ARG A 81 14.007 4.883 -3.088 1.00 0.00 H new ATOM 1278 N ALA A 82 14.370 3.764 2.862 1.00 0.00 N ATOM 1279 CA ALA A 82 15.470 4.678 2.592 1.00 0.00 C ATOM 1280 C ALA A 82 16.352 4.951 3.821 1.00 0.00 C ATOM 1281 O ALA A 82 17.507 5.343 3.665 1.00 0.00 O ATOM 1282 CB ALA A 82 14.909 6.000 2.068 1.00 0.00 C ATOM 0 H ALA A 82 13.455 4.210 2.801 1.00 0.00 H new ATOM 0 HA ALA A 82 16.106 4.198 1.848 1.00 0.00 H new ATOM 0 HB1 ALA A 82 15.729 6.688 1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 82 14.350 5.820 1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 82 14.247 6.436 2.816 1.00 0.00 H new ATOM 1288 N THR A 83 15.850 4.745 5.036 1.00 0.00 N ATOM 1289 CA THR A 83 16.598 4.943 6.280 1.00 0.00 C ATOM 1290 C THR A 83 17.817 4.014 6.329 1.00 0.00 C ATOM 1291 O THR A 83 18.828 4.334 6.951 1.00 0.00 O ATOM 1292 CB THR A 83 15.653 4.835 7.495 1.00 0.00 C ATOM 1293 OG1 THR A 83 16.292 5.051 8.740 1.00 0.00 O ATOM 1294 CG2 THR A 83 14.974 3.480 7.592 1.00 0.00 C ATOM 0 H THR A 83 14.892 4.429 5.189 1.00 0.00 H new ATOM 0 HA THR A 83 17.007 5.953 6.317 1.00 0.00 H new ATOM 0 HB THR A 83 14.925 5.625 7.311 1.00 0.00 H new ATOM 0 HG1 THR A 83 15.636 4.969 9.463 1.00 0.00 H new ATOM 0 HG21 THR A 83 14.322 3.462 8.465 1.00 0.00 H new ATOM 0 HG22 THR A 83 14.383 3.304 6.693 1.00 0.00 H new ATOM 0 HG23 THR A 83 15.730 2.700 7.687 1.00 0.00 H new