USER MOD reduce.3.24.130724 H: found=0, std=0, add=631, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 632 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: B 7 ASN :FLIP amide:sc= -0.729 F(o=-4.6!,f=-0.73) USER MOD Set 1.2: B 9 ASN :FLIP amide:sc= 0 X(o=-0.76,f=-0.73) USER MOD Set 2.1: A 61 SER OG : rot 168:sc= -0.311 USER MOD Set 2.2: A 64 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 58 MET CE :methyl -160:sc= -3.93! (180deg=-5.47!) USER MOD Set 3.2: A 68 LYS NZ :NH3+ -164:sc= 0.484 (180deg=-0.528) USER MOD Set 4.1: A 46 MET CE :methyl -170:sc= -0.0926 (180deg=-0.212) USER MOD Set 4.2: A 79 HIS : no HD1:sc= 0 K(o=-0.093,f=-1.1) USER MOD Set 5.1: A 8 THR OG1 : rot 150:sc= 0 USER MOD Set 5.2: A 11 MET CE :methyl -100:sc= -2.99! (180deg=-6.58!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.368 F(o=-5.9!,f=-0.37) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -4.53! C(o=-4.5!,f=-12!) USER MOD Single : A 23 MET CE :methyl -156:sc= -1.98 (180deg=-2.8!) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.76 F(o=-2.6!,f=-0.76) USER MOD Single : A 35 MET CE :methyl -167:sc= -4.24 (180deg=-5.04!) USER MOD Single : A 36 HIS : no HD1:sc= -0.83 K(o=-0.83,f=-1.6!) USER MOD Single : A 38 THR OG1 : rot 83:sc= 0.48 USER MOD Single : A 42 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.152) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.907 USER MOD Single : A 52 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.016) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= -0.112 K(o=-0.11,f=-1.7) USER MOD Single : A 67 SER OG : rot 95:sc= 0.219 USER MOD Single : A 77 GLN : amide:sc= -0.387 X(o=-0.39,f=-0.39) USER MOD Single : B 5 ASN : amide:sc= -0.0357 X(o=-0.036,f=-0.33) USER MOD Single : B 11 LYS NZ :NH3+ -150:sc= 0.867 (180deg=0.355) USER MOD Single : B 18 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00901) USER MOD Single : B 19 TYR OH : rot 110:sc= -0.959 USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 8 -7.994 -6.889 -5.067 1.00 0.00 N ATOM 95 CA THR A 8 -8.572 -5.779 -4.324 1.00 0.00 C ATOM 96 C THR A 8 -9.528 -4.991 -5.207 1.00 0.00 C ATOM 97 O THR A 8 -10.515 -4.437 -4.726 1.00 0.00 O ATOM 98 CB THR A 8 -7.468 -4.860 -3.792 1.00 0.00 C ATOM 99 OG1 THR A 8 -7.991 -3.950 -2.839 1.00 0.00 O ATOM 100 CG2 THR A 8 -6.780 -4.051 -4.872 1.00 0.00 C ATOM 0 HA THR A 8 -9.129 -6.183 -3.478 1.00 0.00 H new ATOM 0 HB THR A 8 -6.732 -5.527 -3.343 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.296 -3.724 -2.186 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.010 -3.424 -4.422 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.321 -4.725 -5.595 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.512 -3.421 -5.377 1.00 0.00 H new ATOM 108 N ALA A 9 -9.240 -4.962 -6.506 1.00 0.00 N ATOM 109 CA ALA A 9 -10.112 -4.292 -7.458 1.00 0.00 C ATOM 110 C ALA A 9 -11.495 -4.922 -7.408 1.00 0.00 C ATOM 111 O ALA A 9 -12.513 -4.233 -7.493 1.00 0.00 O ATOM 112 CB ALA A 9 -9.534 -4.372 -8.862 1.00 0.00 C ATOM 0 H ALA A 9 -8.413 -5.393 -6.919 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.192 -3.238 -7.190 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.201 -3.865 -9.559 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.556 -3.891 -8.881 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.430 -5.417 -9.154 1.00 0.00 H new ATOM 118 N SER A 10 -11.516 -6.239 -7.229 1.00 0.00 N ATOM 119 CA SER A 10 -12.762 -6.976 -7.109 1.00 0.00 C ATOM 120 C SER A 10 -13.428 -6.655 -5.778 1.00 0.00 C ATOM 121 O SER A 10 -14.652 -6.547 -5.698 1.00 0.00 O ATOM 122 CB SER A 10 -12.508 -8.479 -7.223 1.00 0.00 C ATOM 123 OG SER A 10 -13.624 -9.146 -7.786 1.00 0.00 O ATOM 0 H SER A 10 -10.678 -6.817 -7.164 1.00 0.00 H new ATOM 0 HA SER A 10 -13.426 -6.676 -7.920 1.00 0.00 H new ATOM 0 HB2 SER A 10 -11.626 -8.656 -7.839 1.00 0.00 H new ATOM 0 HB3 SER A 10 -12.295 -8.890 -6.236 1.00 0.00 H new ATOM 0 HG SER A 10 -13.434 -10.105 -7.849 1.00 0.00 H new ATOM 129 N MET A 11 -12.613 -6.460 -4.741 1.00 0.00 N ATOM 130 CA MET A 11 -13.139 -6.104 -3.429 1.00 0.00 C ATOM 131 C MET A 11 -13.817 -4.746 -3.495 1.00 0.00 C ATOM 132 O MET A 11 -14.854 -4.533 -2.877 1.00 0.00 O ATOM 133 CB MET A 11 -12.032 -6.071 -2.376 1.00 0.00 C ATOM 134 CG MET A 11 -11.159 -7.313 -2.369 1.00 0.00 C ATOM 135 SD MET A 11 -10.615 -7.774 -0.713 1.00 0.00 S ATOM 136 CE MET A 11 -9.449 -6.459 -0.361 1.00 0.00 C ATOM 0 H MET A 11 -11.597 -6.542 -4.785 1.00 0.00 H new ATOM 0 HA MET A 11 -13.864 -6.865 -3.140 1.00 0.00 H new ATOM 0 HB2 MET A 11 -11.404 -5.197 -2.549 1.00 0.00 H new ATOM 0 HB3 MET A 11 -12.483 -5.949 -1.391 1.00 0.00 H new ATOM 0 HG2 MET A 11 -11.712 -8.143 -2.809 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.286 -7.142 -2.999 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.434 -6.818 -0.529 1.00 0.00 H new ATOM 0 HE2 MET A 11 -9.647 -5.612 -1.017 1.00 0.00 H new ATOM 0 HE3 MET A 11 -9.556 -6.146 0.678 1.00 0.00 H new ATOM 146 N LEU A 12 -13.243 -3.846 -4.288 1.00 0.00 N ATOM 147 CA LEU A 12 -13.800 -2.511 -4.460 1.00 0.00 C ATOM 148 C LEU A 12 -15.274 -2.606 -4.828 1.00 0.00 C ATOM 149 O LEU A 12 -16.131 -1.999 -4.185 1.00 0.00 O ATOM 150 CB LEU A 12 -13.039 -1.766 -5.561 1.00 0.00 C ATOM 151 CG LEU A 12 -12.057 -0.686 -5.089 1.00 0.00 C ATOM 152 CD1 LEU A 12 -11.220 -1.174 -3.915 1.00 0.00 C ATOM 153 CD2 LEU A 12 -11.158 -0.261 -6.240 1.00 0.00 C ATOM 0 H LEU A 12 -12.391 -4.019 -4.822 1.00 0.00 H new ATOM 0 HA LEU A 12 -13.701 -1.963 -3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -12.487 -2.497 -6.152 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -13.766 -1.301 -6.227 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.635 0.174 -4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.534 -0.386 -3.604 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.876 -1.433 -3.084 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.650 -2.053 -4.215 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.464 0.506 -5.896 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.596 -1.123 -6.600 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.768 0.139 -7.050 1.00 0.00 H new ATOM 165 N ALA A 13 -15.559 -3.392 -5.859 1.00 0.00 N ATOM 166 CA ALA A 13 -16.927 -3.608 -6.307 1.00 0.00 C ATOM 167 C ALA A 13 -17.740 -4.366 -5.261 1.00 0.00 C ATOM 168 O ALA A 13 -18.947 -4.160 -5.130 1.00 0.00 O ATOM 169 CB ALA A 13 -16.931 -4.362 -7.628 1.00 0.00 C ATOM 0 H ALA A 13 -14.856 -3.892 -6.402 1.00 0.00 H new ATOM 0 HA ALA A 13 -17.394 -2.634 -6.451 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -17.959 -4.519 -7.954 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -16.396 -3.782 -8.380 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -16.441 -5.327 -7.498 1.00 0.00 H new ATOM 175 N SER A 14 -17.076 -5.261 -4.533 1.00 0.00 N ATOM 176 CA SER A 14 -17.747 -6.079 -3.529 1.00 0.00 C ATOM 177 C SER A 14 -17.509 -5.554 -2.114 1.00 0.00 C ATOM 178 O SER A 14 -17.490 -6.324 -1.155 1.00 0.00 O ATOM 179 CB SER A 14 -17.271 -7.529 -3.632 1.00 0.00 C ATOM 180 OG SER A 14 -18.343 -8.397 -3.956 1.00 0.00 O ATOM 0 H SER A 14 -16.075 -5.437 -4.620 1.00 0.00 H new ATOM 0 HA SER A 14 -18.818 -6.029 -3.726 1.00 0.00 H new ATOM 0 HB2 SER A 14 -16.494 -7.607 -4.392 1.00 0.00 H new ATOM 0 HB3 SER A 14 -16.824 -7.836 -2.687 1.00 0.00 H new ATOM 0 HG SER A 14 -18.012 -9.317 -4.018 1.00 0.00 H new ATOM 186 N ALA A 15 -17.344 -4.240 -1.985 1.00 0.00 N ATOM 187 CA ALA A 15 -17.128 -3.626 -0.681 1.00 0.00 C ATOM 188 C ALA A 15 -17.743 -2.228 -0.624 1.00 0.00 C ATOM 189 O ALA A 15 -17.371 -1.350 -1.401 1.00 0.00 O ATOM 190 CB ALA A 15 -15.646 -3.561 -0.355 1.00 0.00 C ATOM 0 H ALA A 15 -17.356 -3.583 -2.765 1.00 0.00 H new ATOM 0 HA ALA A 15 -17.622 -4.249 0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -15.508 -3.099 0.623 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.232 -4.569 -0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.133 -2.968 -1.112 1.00 0.00 H new ATOM 241 N GLU A 19 -16.262 0.154 3.753 1.00 0.00 N ATOM 242 CA GLU A 19 -15.250 -0.888 3.713 1.00 0.00 C ATOM 243 C GLU A 19 -13.911 -0.324 3.256 1.00 0.00 C ATOM 244 O GLU A 19 -12.994 -1.075 2.923 1.00 0.00 O ATOM 245 CB GLU A 19 -15.687 -1.990 2.752 1.00 0.00 C ATOM 246 CG GLU A 19 -16.376 -3.166 3.422 1.00 0.00 C ATOM 247 CD GLU A 19 -15.613 -3.713 4.616 1.00 0.00 C ATOM 248 OE1 GLU A 19 -15.559 -3.025 5.657 1.00 0.00 O ATOM 249 OE2 GLU A 19 -15.097 -4.846 4.521 1.00 0.00 O ATOM 0 HA GLU A 19 -15.135 -1.295 4.718 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -16.362 -1.563 2.010 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.812 -2.355 2.214 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -17.370 -2.858 3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -16.511 -3.963 2.691 1.00 0.00 H new ATOM 256 N GLN A 20 -13.817 0.999 3.222 1.00 0.00 N ATOM 257 CA GLN A 20 -12.612 1.679 2.755 1.00 0.00 C ATOM 258 C GLN A 20 -11.345 1.087 3.366 1.00 0.00 C ATOM 259 O GLN A 20 -10.526 0.500 2.659 1.00 0.00 O ATOM 260 CB GLN A 20 -12.692 3.174 3.072 1.00 0.00 C ATOM 261 CG GLN A 20 -13.363 3.484 4.401 1.00 0.00 C ATOM 262 CD GLN A 20 -12.625 4.546 5.193 1.00 0.00 C ATOM 263 OE1 GLN A 20 -11.724 4.112 6.066 1.00 0.00 O flip ATOM 264 NE2 GLN A 20 -12.863 5.742 5.022 1.00 0.00 N flip ATOM 0 H GLN A 20 -14.565 1.628 3.514 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.557 1.535 1.676 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.684 3.589 3.079 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.238 3.677 2.274 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -14.385 3.816 4.219 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -13.425 2.572 4.994 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.564 6.030 4.340 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.359 6.445 5.563 1.00 0.00 H new ATOM 273 N LYS A 21 -11.182 1.248 4.676 1.00 0.00 N ATOM 274 CA LYS A 21 -9.980 0.772 5.355 1.00 0.00 C ATOM 275 C LYS A 21 -9.758 -0.722 5.137 1.00 0.00 C ATOM 276 O LYS A 21 -8.656 -1.225 5.345 1.00 0.00 O ATOM 277 CB LYS A 21 -10.038 1.076 6.855 1.00 0.00 C ATOM 278 CG LYS A 21 -11.441 1.069 7.433 1.00 0.00 C ATOM 279 CD LYS A 21 -12.073 -0.310 7.362 1.00 0.00 C ATOM 280 CE LYS A 21 -13.565 -0.235 7.607 1.00 0.00 C ATOM 281 NZ LYS A 21 -14.035 -1.300 8.534 1.00 0.00 N ATOM 0 H LYS A 21 -11.862 1.702 5.286 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.137 1.307 4.917 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.433 0.342 7.388 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.587 2.052 7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.408 1.401 8.471 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.062 1.782 6.890 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.883 -0.751 6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.612 -0.964 8.102 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.815 0.742 8.021 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.093 -0.323 6.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.062 -1.211 8.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.820 -2.233 8.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.552 -1.201 9.450 1.00 0.00 H new ATOM 295 N GLN A 22 -10.808 -1.436 4.744 1.00 0.00 N ATOM 296 CA GLN A 22 -10.693 -2.871 4.510 1.00 0.00 C ATOM 297 C GLN A 22 -9.917 -3.163 3.230 1.00 0.00 C ATOM 298 O GLN A 22 -8.751 -3.557 3.273 1.00 0.00 O ATOM 299 CB GLN A 22 -12.076 -3.525 4.434 1.00 0.00 C ATOM 300 CG GLN A 22 -12.041 -4.962 3.927 1.00 0.00 C ATOM 301 CD GLN A 22 -12.894 -5.170 2.691 1.00 0.00 C ATOM 302 OE1 GLN A 22 -13.731 -4.334 2.352 1.00 0.00 O ATOM 303 NE2 GLN A 22 -12.684 -6.289 2.009 1.00 0.00 N ATOM 0 H GLN A 22 -11.738 -1.050 4.582 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.146 -3.294 5.353 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -12.532 -3.508 5.424 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.714 -2.932 3.779 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.011 -5.238 3.703 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -12.385 -5.630 4.717 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.979 -6.955 2.326 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.227 -6.483 1.168 1.00 0.00 H new ATOM 312 N MET A 23 -10.591 -3.012 2.095 1.00 0.00 N ATOM 313 CA MET A 23 -9.994 -3.317 0.799 1.00 0.00 C ATOM 314 C MET A 23 -8.897 -2.322 0.413 1.00 0.00 C ATOM 315 O MET A 23 -7.740 -2.474 0.805 1.00 0.00 O ATOM 316 CB MET A 23 -11.066 -3.370 -0.300 1.00 0.00 C ATOM 317 CG MET A 23 -12.412 -2.777 0.096 1.00 0.00 C ATOM 318 SD MET A 23 -12.408 -0.976 0.103 1.00 0.00 S ATOM 319 CE MET A 23 -13.856 -0.624 -0.891 1.00 0.00 C ATOM 0 H MET A 23 -11.554 -2.679 2.046 1.00 0.00 H new ATOM 0 HA MET A 23 -9.530 -4.299 0.894 1.00 0.00 H new ATOM 0 HB2 MET A 23 -10.695 -2.840 -1.177 1.00 0.00 H new ATOM 0 HB3 MET A 23 -11.214 -4.409 -0.594 1.00 0.00 H new ATOM 0 HG2 MET A 23 -13.177 -3.131 -0.595 1.00 0.00 H new ATOM 0 HG3 MET A 23 -12.686 -3.139 1.087 1.00 0.00 H new ATOM 0 HE1 MET A 23 -13.762 0.369 -1.332 1.00 0.00 H new ATOM 0 HE2 MET A 23 -13.942 -1.366 -1.684 1.00 0.00 H new ATOM 0 HE3 MET A 23 -14.746 -0.660 -0.263 1.00 0.00 H new ATOM 329 N LEU A 24 -9.267 -1.332 -0.394 1.00 0.00 N ATOM 330 CA LEU A 24 -8.318 -0.356 -0.922 1.00 0.00 C ATOM 331 C LEU A 24 -7.634 0.468 0.161 1.00 0.00 C ATOM 332 O LEU A 24 -6.833 1.350 -0.154 1.00 0.00 O ATOM 333 CB LEU A 24 -9.030 0.599 -1.894 1.00 0.00 C ATOM 334 CG LEU A 24 -10.419 1.101 -1.465 1.00 0.00 C ATOM 335 CD1 LEU A 24 -10.372 1.763 -0.097 1.00 0.00 C ATOM 336 CD2 LEU A 24 -10.972 2.069 -2.499 1.00 0.00 C ATOM 0 H LEU A 24 -10.229 -1.184 -0.700 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.546 -0.930 -1.434 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.388 1.465 -2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.131 0.095 -2.855 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.080 0.237 -1.396 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.370 2.106 0.176 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.021 1.044 0.643 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.692 2.614 -0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.956 2.416 -2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.300 2.922 -2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.058 1.564 -3.461 1.00 0.00 H new ATOM 348 N GLY A 25 -7.974 0.238 1.423 1.00 0.00 N ATOM 349 CA GLY A 25 -7.437 1.093 2.459 1.00 0.00 C ATOM 350 C GLY A 25 -7.977 2.486 2.256 1.00 0.00 C ATOM 351 O GLY A 25 -9.187 2.697 2.295 1.00 0.00 O ATOM 0 H GLY A 25 -8.596 -0.506 1.741 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.717 0.718 3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.348 1.099 2.418 1.00 0.00 H new ATOM 355 N GLU A 26 -7.098 3.426 1.967 1.00 0.00 N ATOM 356 CA GLU A 26 -7.541 4.737 1.533 1.00 0.00 C ATOM 357 C GLU A 26 -7.993 4.623 0.079 1.00 0.00 C ATOM 358 O GLU A 26 -9.180 4.697 -0.239 1.00 0.00 O ATOM 359 CB GLU A 26 -6.420 5.769 1.668 1.00 0.00 C ATOM 360 CG GLU A 26 -6.640 6.761 2.797 1.00 0.00 C ATOM 361 CD GLU A 26 -6.648 6.098 4.160 1.00 0.00 C ATOM 362 OE1 GLU A 26 -5.560 5.949 4.753 1.00 0.00 O ATOM 363 OE2 GLU A 26 -7.743 5.726 4.633 1.00 0.00 O ATOM 0 H GLU A 26 -6.086 3.310 2.024 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.366 5.075 2.161 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.476 5.249 1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.325 6.315 0.729 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.856 7.518 2.769 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.587 7.278 2.643 1.00 0.00 H new ATOM 370 N ARG A 27 -7.007 4.411 -0.785 1.00 0.00 N ATOM 371 CA ARG A 27 -7.207 4.199 -2.212 1.00 0.00 C ATOM 372 C ARG A 27 -5.966 3.504 -2.767 1.00 0.00 C ATOM 373 O ARG A 27 -5.769 3.394 -3.974 1.00 0.00 O ATOM 374 CB ARG A 27 -7.431 5.541 -2.919 1.00 0.00 C ATOM 375 CG ARG A 27 -7.843 5.425 -4.382 1.00 0.00 C ATOM 376 CD ARG A 27 -8.695 4.195 -4.636 1.00 0.00 C ATOM 377 NE ARG A 27 -8.985 4.012 -6.056 1.00 0.00 N ATOM 378 CZ ARG A 27 -10.000 3.289 -6.518 1.00 0.00 C ATOM 379 NH1 ARG A 27 -10.837 2.702 -5.676 1.00 0.00 N ATOM 380 NH2 ARG A 27 -10.192 3.171 -7.825 1.00 0.00 N ATOM 0 H ARG A 27 -6.026 4.381 -0.506 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.088 3.580 -2.382 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.200 6.096 -2.381 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.514 6.126 -2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.397 6.317 -4.675 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.951 5.384 -5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.180 3.313 -4.255 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.631 4.282 -4.083 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.372 4.466 -6.733 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.704 2.804 -4.670 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.615 2.148 -6.034 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.560 3.635 -8.477 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.971 2.616 -8.178 1.00 0.00 H new ATOM 394 N LEU A 28 -5.140 3.031 -1.840 1.00 0.00 N ATOM 395 CA LEU A 28 -3.834 2.458 -2.148 1.00 0.00 C ATOM 396 C LEU A 28 -3.889 1.272 -3.109 1.00 0.00 C ATOM 397 O LEU A 28 -3.621 1.420 -4.301 1.00 0.00 O ATOM 398 CB LEU A 28 -3.169 2.013 -0.840 1.00 0.00 C ATOM 399 CG LEU A 28 -2.222 3.025 -0.195 1.00 0.00 C ATOM 400 CD1 LEU A 28 -1.005 3.253 -1.075 1.00 0.00 C ATOM 401 CD2 LEU A 28 -2.942 4.333 0.081 1.00 0.00 C ATOM 0 H LEU A 28 -5.360 3.034 -0.844 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.260 3.236 -2.650 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.952 1.768 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.613 1.095 -1.031 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.882 2.619 0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.343 3.976 -0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.474 2.311 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.324 3.636 -2.045 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.250 5.039 0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.315 4.747 -0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.778 4.153 0.757 1.00 0.00 H new ATOM 413 N PHE A 29 -4.140 0.088 -2.555 1.00 0.00 N ATOM 414 CA PHE A 29 -4.122 -1.166 -3.312 1.00 0.00 C ATOM 415 C PHE A 29 -4.577 -1.011 -4.770 1.00 0.00 C ATOM 416 O PHE A 29 -3.882 -1.463 -5.671 1.00 0.00 O ATOM 417 CB PHE A 29 -4.971 -2.226 -2.605 1.00 0.00 C ATOM 418 CG PHE A 29 -4.237 -3.514 -2.345 1.00 0.00 C ATOM 419 CD1 PHE A 29 -3.506 -4.133 -3.352 1.00 0.00 C ATOM 420 CD2 PHE A 29 -4.283 -4.113 -1.096 1.00 0.00 C ATOM 421 CE1 PHE A 29 -2.835 -5.315 -3.113 1.00 0.00 C ATOM 422 CE2 PHE A 29 -3.611 -5.296 -0.852 1.00 0.00 C ATOM 423 CZ PHE A 29 -2.893 -5.900 -1.865 1.00 0.00 C ATOM 0 H PHE A 29 -4.362 -0.031 -1.567 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.080 -1.485 -3.347 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.325 -1.822 -1.657 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.852 -2.436 -3.211 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.463 -3.684 -4.333 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.851 -3.649 -0.303 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.265 -5.782 -3.903 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.647 -5.747 0.129 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.377 -6.830 -1.680 1.00 0.00 H new ATOM 433 N PRO A 30 -5.747 -0.394 -5.033 1.00 0.00 N ATOM 434 CA PRO A 30 -6.276 -0.252 -6.399 1.00 0.00 C ATOM 435 C PRO A 30 -5.314 0.443 -7.364 1.00 0.00 C ATOM 436 O PRO A 30 -5.151 0.001 -8.505 1.00 0.00 O ATOM 437 CB PRO A 30 -7.552 0.581 -6.225 1.00 0.00 C ATOM 438 CG PRO A 30 -7.488 1.126 -4.840 1.00 0.00 C ATOM 439 CD PRO A 30 -6.676 0.154 -4.039 1.00 0.00 C ATOM 0 HA PRO A 30 -6.446 -1.232 -6.846 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.599 1.384 -6.961 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.442 -0.032 -6.364 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -7.029 2.114 -4.833 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.488 1.236 -4.420 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.149 0.645 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.298 -0.623 -3.596 1.00 0.00 H new ATOM 447 N LEU A 31 -4.649 1.507 -6.913 1.00 0.00 N ATOM 448 CA LEU A 31 -3.722 2.222 -7.797 1.00 0.00 C ATOM 449 C LEU A 31 -2.493 1.368 -8.050 1.00 0.00 C ATOM 450 O LEU A 31 -2.082 1.160 -9.195 1.00 0.00 O ATOM 451 CB LEU A 31 -3.286 3.570 -7.207 1.00 0.00 C ATOM 452 CG LEU A 31 -4.086 4.055 -6.005 1.00 0.00 C ATOM 453 CD1 LEU A 31 -3.155 4.504 -4.889 1.00 0.00 C ATOM 454 CD2 LEU A 31 -5.020 5.183 -6.406 1.00 0.00 C ATOM 0 H LEU A 31 -4.729 1.886 -5.969 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.248 2.418 -8.731 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.238 3.497 -6.917 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.348 4.326 -7.990 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.688 3.225 -5.636 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.745 4.847 -4.039 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.527 3.668 -4.581 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.525 5.319 -5.246 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.583 5.516 -5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.437 6.015 -6.801 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.711 4.829 -7.171 1.00 0.00 H new ATOM 466 N ILE A 32 -1.927 0.845 -6.976 1.00 0.00 N ATOM 467 CA ILE A 32 -0.767 -0.013 -7.087 1.00 0.00 C ATOM 468 C ILE A 32 -1.163 -1.364 -7.662 1.00 0.00 C ATOM 469 O ILE A 32 -0.310 -2.154 -8.046 1.00 0.00 O ATOM 470 CB ILE A 32 -0.075 -0.225 -5.733 1.00 0.00 C ATOM 471 CG1 ILE A 32 -0.431 0.912 -4.771 1.00 0.00 C ATOM 472 CG2 ILE A 32 1.428 -0.311 -5.930 1.00 0.00 C ATOM 473 CD1 ILE A 32 -0.009 0.659 -3.342 1.00 0.00 C ATOM 0 H ILE A 32 -2.253 1.000 -6.022 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.064 0.486 -7.754 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.424 -1.161 -5.297 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.038 1.831 -5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.509 1.074 -4.798 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.913 -0.461 -4.966 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.661 -1.148 -6.588 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.790 0.615 -6.378 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.296 1.509 -2.722 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.499 -0.242 -2.972 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.072 0.527 -3.300 1.00 0.00 H new ATOM 485 N GLN A 33 -2.466 -1.632 -7.695 1.00 0.00 N ATOM 486 CA GLN A 33 -2.965 -2.870 -8.277 1.00 0.00 C ATOM 487 C GLN A 33 -2.596 -2.897 -9.747 1.00 0.00 C ATOM 488 O GLN A 33 -2.157 -3.914 -10.278 1.00 0.00 O ATOM 489 CB GLN A 33 -4.477 -2.987 -8.091 1.00 0.00 C ATOM 490 CG GLN A 33 -5.115 -4.087 -8.923 1.00 0.00 C ATOM 491 CD GLN A 33 -5.009 -5.450 -8.267 1.00 0.00 C ATOM 492 OE1 GLN A 33 -6.058 -5.848 -7.556 1.00 0.00 O flip ATOM 493 NE2 GLN A 33 -3.995 -6.137 -8.396 1.00 0.00 N flip ATOM 0 H GLN A 33 -3.189 -1.013 -7.328 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.510 -3.722 -7.772 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.691 -3.171 -7.038 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.940 -2.035 -8.349 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -6.166 -3.849 -9.089 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.637 -4.121 -9.902 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.212 -5.792 -8.952 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.938 -7.051 -7.947 1.00 0.00 H new ATOM 502 N ALA A 34 -2.716 -1.739 -10.381 1.00 0.00 N ATOM 503 CA ALA A 34 -2.288 -1.590 -11.762 1.00 0.00 C ATOM 504 C ALA A 34 -0.771 -1.735 -11.827 1.00 0.00 C ATOM 505 O ALA A 34 -0.217 -2.232 -12.809 1.00 0.00 O ATOM 506 CB ALA A 34 -2.728 -0.246 -12.323 1.00 0.00 C ATOM 0 H ALA A 34 -3.104 -0.894 -9.963 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.753 -2.365 -12.371 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.396 -0.157 -13.358 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.815 -0.173 -12.283 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.288 0.557 -11.731 1.00 0.00 H new ATOM 512 N MET A 35 -0.116 -1.343 -10.733 1.00 0.00 N ATOM 513 CA MET A 35 1.336 -1.452 -10.606 1.00 0.00 C ATOM 514 C MET A 35 1.706 -2.660 -9.749 1.00 0.00 C ATOM 515 O MET A 35 2.761 -2.687 -9.114 1.00 0.00 O ATOM 516 CB MET A 35 1.897 -0.178 -9.971 1.00 0.00 C ATOM 517 CG MET A 35 1.278 1.087 -10.534 1.00 0.00 C ATOM 518 SD MET A 35 1.933 2.589 -9.788 1.00 0.00 S ATOM 519 CE MET A 35 0.412 3.484 -9.483 1.00 0.00 C ATOM 0 H MET A 35 -0.575 -0.943 -9.915 1.00 0.00 H new ATOM 0 HA MET A 35 1.765 -1.582 -11.599 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.728 -0.210 -8.895 1.00 0.00 H new ATOM 0 HB3 MET A 35 2.976 -0.147 -10.124 1.00 0.00 H new ATOM 0 HG2 MET A 35 1.448 1.119 -11.610 1.00 0.00 H new ATOM 0 HG3 MET A 35 0.199 1.054 -10.383 1.00 0.00 H new ATOM 0 HE1 MET A 35 0.643 4.521 -9.240 1.00 0.00 H new ATOM 0 HE2 MET A 35 -0.214 3.451 -10.374 1.00 0.00 H new ATOM 0 HE3 MET A 35 -0.119 3.025 -8.649 1.00 0.00 H new ATOM 529 N HIS A 36 0.813 -3.649 -9.722 1.00 0.00 N ATOM 530 CA HIS A 36 1.003 -4.840 -8.901 1.00 0.00 C ATOM 531 C HIS A 36 2.220 -5.678 -9.321 1.00 0.00 C ATOM 532 O HIS A 36 2.843 -6.300 -8.460 1.00 0.00 O ATOM 533 CB HIS A 36 -0.270 -5.697 -8.894 1.00 0.00 C ATOM 534 CG HIS A 36 -0.248 -6.854 -9.848 1.00 0.00 C ATOM 535 ND1 HIS A 36 0.447 -8.006 -9.564 1.00 0.00 N ATOM 536 CD2 HIS A 36 -0.858 -6.990 -11.051 1.00 0.00 C ATOM 537 CE1 HIS A 36 0.255 -8.809 -10.595 1.00 0.00 C ATOM 538 NE2 HIS A 36 -0.529 -8.235 -11.519 1.00 0.00 N ATOM 0 H HIS A 36 -0.052 -3.647 -10.262 1.00 0.00 H new ATOM 0 HA HIS A 36 1.207 -4.490 -7.889 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -0.431 -6.078 -7.885 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.122 -5.061 -9.134 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -1.482 -6.259 -11.544 1.00 0.00 H new ATOM 0 HE1 HIS A 36 0.675 -9.800 -10.682 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -0.825 -8.648 -12.404 1.00 0.00 H new ATOM 546 N PRO A 37 2.587 -5.734 -10.633 1.00 0.00 N ATOM 547 CA PRO A 37 3.745 -6.503 -11.094 1.00 0.00 C ATOM 548 C PRO A 37 4.896 -6.461 -10.095 1.00 0.00 C ATOM 549 O PRO A 37 5.632 -7.434 -9.936 1.00 0.00 O ATOM 550 CB PRO A 37 4.143 -5.815 -12.411 1.00 0.00 C ATOM 551 CG PRO A 37 3.105 -4.762 -12.668 1.00 0.00 C ATOM 552 CD PRO A 37 1.942 -5.064 -11.766 1.00 0.00 C ATOM 0 HA PRO A 37 3.509 -7.560 -11.214 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.136 -5.371 -12.333 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.178 -6.534 -13.230 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.504 -3.769 -12.463 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.796 -4.772 -13.713 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.421 -4.158 -11.458 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.207 -5.705 -12.252 1.00 0.00 H new ATOM 560 N THR A 38 5.019 -5.335 -9.396 1.00 0.00 N ATOM 561 CA THR A 38 6.030 -5.183 -8.361 1.00 0.00 C ATOM 562 C THR A 38 5.581 -5.896 -7.087 1.00 0.00 C ATOM 563 O THR A 38 5.895 -7.068 -6.880 1.00 0.00 O ATOM 564 CB THR A 38 6.283 -3.700 -8.081 1.00 0.00 C ATOM 565 OG1 THR A 38 5.727 -2.896 -9.105 1.00 0.00 O ATOM 566 CG2 THR A 38 7.751 -3.352 -7.969 1.00 0.00 C ATOM 0 H THR A 38 4.428 -4.515 -9.531 1.00 0.00 H new ATOM 0 HA THR A 38 6.961 -5.633 -8.706 1.00 0.00 H new ATOM 0 HB THR A 38 5.807 -3.502 -7.120 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.772 -2.761 -8.933 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.858 -2.286 -7.770 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.198 -3.920 -7.153 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.256 -3.599 -8.903 1.00 0.00 H new ATOM 574 N LEU A 39 4.825 -5.189 -6.244 1.00 0.00 N ATOM 575 CA LEU A 39 4.307 -5.774 -5.011 1.00 0.00 C ATOM 576 C LEU A 39 3.302 -4.841 -4.330 1.00 0.00 C ATOM 577 O LEU A 39 3.499 -4.438 -3.183 1.00 0.00 O ATOM 578 CB LEU A 39 5.454 -6.098 -4.050 1.00 0.00 C ATOM 579 CG LEU A 39 5.457 -7.528 -3.505 1.00 0.00 C ATOM 580 CD1 LEU A 39 6.851 -7.920 -3.039 1.00 0.00 C ATOM 581 CD2 LEU A 39 4.454 -7.667 -2.370 1.00 0.00 C ATOM 0 H LEU A 39 4.560 -4.215 -6.394 1.00 0.00 H new ATOM 0 HA LEU A 39 3.790 -6.697 -5.274 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.399 -5.919 -4.563 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.411 -5.405 -3.210 1.00 0.00 H new ATOM 0 HG LEU A 39 5.163 -8.203 -4.308 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.833 -8.940 -2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.545 -7.860 -3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.175 -7.241 -2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.469 -8.690 -1.994 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.718 -6.981 -1.565 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.455 -7.430 -2.736 1.00 0.00 H new ATOM 593 N ALA A 40 2.216 -4.519 -5.036 1.00 0.00 N ATOM 594 CA ALA A 40 1.173 -3.644 -4.495 1.00 0.00 C ATOM 595 C ALA A 40 0.753 -4.082 -3.093 1.00 0.00 C ATOM 596 O ALA A 40 0.384 -3.257 -2.257 1.00 0.00 O ATOM 597 CB ALA A 40 -0.036 -3.629 -5.423 1.00 0.00 C ATOM 0 H ALA A 40 2.036 -4.851 -5.983 1.00 0.00 H new ATOM 0 HA ALA A 40 1.583 -2.637 -4.425 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.804 -2.975 -5.010 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.263 -3.262 -6.405 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.433 -4.639 -5.519 1.00 0.00 H new ATOM 603 N GLY A 41 0.829 -5.387 -2.850 1.00 0.00 N ATOM 604 CA GLY A 41 0.432 -5.952 -1.572 1.00 0.00 C ATOM 605 C GLY A 41 0.929 -5.180 -0.365 1.00 0.00 C ATOM 606 O GLY A 41 0.128 -4.693 0.430 1.00 0.00 O ATOM 0 H GLY A 41 1.164 -6.073 -3.527 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.656 -6.003 -1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.801 -6.976 -1.511 1.00 0.00 H new ATOM 610 N LYS A 42 2.243 -5.120 -0.182 1.00 0.00 N ATOM 611 CA LYS A 42 2.806 -4.454 0.988 1.00 0.00 C ATOM 612 C LYS A 42 2.798 -2.934 0.852 1.00 0.00 C ATOM 613 O LYS A 42 2.714 -2.225 1.854 1.00 0.00 O ATOM 614 CB LYS A 42 4.232 -4.944 1.272 1.00 0.00 C ATOM 615 CG LYS A 42 4.717 -4.662 2.696 1.00 0.00 C ATOM 616 CD LYS A 42 3.567 -4.501 3.685 1.00 0.00 C ATOM 617 CE LYS A 42 4.021 -3.835 4.973 1.00 0.00 C ATOM 618 NZ LYS A 42 5.211 -4.513 5.560 1.00 0.00 N ATOM 0 H LYS A 42 2.932 -5.519 -0.820 1.00 0.00 H new ATOM 0 HA LYS A 42 2.164 -4.717 1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.279 -6.018 1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.915 -4.471 0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.363 -5.477 3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.322 -3.755 2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.775 -3.908 3.228 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.142 -5.479 3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.259 -2.790 4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.204 -3.846 5.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.397 -4.129 6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.029 -5.535 5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.039 -4.349 4.952 1.00 0.00 H new ATOM 632 N ILE A 43 2.894 -2.433 -0.376 1.00 0.00 N ATOM 633 CA ILE A 43 2.924 -0.990 -0.593 1.00 0.00 C ATOM 634 C ILE A 43 1.734 -0.303 0.063 1.00 0.00 C ATOM 635 O ILE A 43 1.905 0.636 0.839 1.00 0.00 O ATOM 636 CB ILE A 43 2.936 -0.618 -2.081 1.00 0.00 C ATOM 637 CG1 ILE A 43 4.007 -1.408 -2.830 1.00 0.00 C ATOM 638 CG2 ILE A 43 3.172 0.876 -2.231 1.00 0.00 C ATOM 639 CD1 ILE A 43 4.160 -0.988 -4.276 1.00 0.00 C ATOM 0 H ILE A 43 2.952 -2.995 -1.225 1.00 0.00 H new ATOM 0 HA ILE A 43 3.852 -0.645 -0.137 1.00 0.00 H new ATOM 0 HB ILE A 43 1.969 -0.872 -2.515 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.963 -1.285 -2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.760 -2.469 -2.791 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.180 1.139 -3.289 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.375 1.423 -1.728 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.131 1.140 -1.784 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.937 -1.589 -4.749 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.216 -1.137 -4.800 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.438 0.065 -4.322 1.00 0.00 H new ATOM 651 N THR A 44 0.529 -0.768 -0.260 1.00 0.00 N ATOM 652 CA THR A 44 -0.684 -0.190 0.302 1.00 0.00 C ATOM 653 C THR A 44 -0.537 -0.025 1.808 1.00 0.00 C ATOM 654 O THR A 44 -0.795 1.047 2.349 1.00 0.00 O ATOM 655 CB THR A 44 -1.893 -1.075 -0.018 1.00 0.00 C ATOM 656 OG1 THR A 44 -3.071 -0.546 0.561 1.00 0.00 O ATOM 657 CG2 THR A 44 -1.743 -2.495 0.474 1.00 0.00 C ATOM 0 H THR A 44 0.369 -1.541 -0.906 1.00 0.00 H new ATOM 0 HA THR A 44 -0.843 0.791 -0.145 1.00 0.00 H new ATOM 0 HB THR A 44 -1.958 -1.088 -1.106 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.831 -1.125 0.343 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.634 -3.066 0.214 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.870 -2.952 0.007 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.616 -2.493 1.557 1.00 0.00 H new ATOM 665 N GLY A 45 -0.048 -1.073 2.462 1.00 0.00 N ATOM 666 CA GLY A 45 0.153 -1.033 3.898 1.00 0.00 C ATOM 667 C GLY A 45 0.987 0.150 4.347 1.00 0.00 C ATOM 668 O GLY A 45 0.523 0.982 5.126 1.00 0.00 O ATOM 0 H GLY A 45 0.214 -1.954 2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.817 -0.996 4.394 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.639 -1.955 4.217 1.00 0.00 H new ATOM 672 N MET A 46 2.227 0.219 3.872 1.00 0.00 N ATOM 673 CA MET A 46 3.134 1.299 4.262 1.00 0.00 C ATOM 674 C MET A 46 2.525 2.670 3.980 1.00 0.00 C ATOM 675 O MET A 46 2.481 3.530 4.859 1.00 0.00 O ATOM 676 CB MET A 46 4.485 1.183 3.540 1.00 0.00 C ATOM 677 CG MET A 46 4.537 0.103 2.472 1.00 0.00 C ATOM 678 SD MET A 46 5.445 -1.357 3.013 1.00 0.00 S ATOM 679 CE MET A 46 6.718 -1.452 1.757 1.00 0.00 C ATOM 0 H MET A 46 2.627 -0.455 3.220 1.00 0.00 H new ATOM 0 HA MET A 46 3.296 1.200 5.335 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.721 2.143 3.080 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.262 0.984 4.278 1.00 0.00 H new ATOM 0 HG2 MET A 46 3.521 -0.184 2.200 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.005 0.506 1.574 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.250 -2.399 1.849 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.261 -1.387 0.770 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.419 -0.628 1.887 1.00 0.00 H new ATOM 689 N LEU A 47 2.076 2.875 2.747 1.00 0.00 N ATOM 690 CA LEU A 47 1.506 4.156 2.346 1.00 0.00 C ATOM 691 C LEU A 47 0.056 4.297 2.805 1.00 0.00 C ATOM 692 O LEU A 47 -0.614 5.273 2.465 1.00 0.00 O ATOM 693 CB LEU A 47 1.591 4.324 0.825 1.00 0.00 C ATOM 694 CG LEU A 47 3.007 4.441 0.246 1.00 0.00 C ATOM 695 CD1 LEU A 47 3.808 5.498 0.990 1.00 0.00 C ATOM 696 CD2 LEU A 47 3.724 3.101 0.290 1.00 0.00 C ATOM 0 H LEU A 47 2.096 2.172 2.009 1.00 0.00 H new ATOM 0 HA LEU A 47 2.089 4.940 2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.096 3.474 0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.029 5.215 0.544 1.00 0.00 H new ATOM 0 HG LEU A 47 2.919 4.747 -0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.809 5.564 0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.310 6.463 0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.880 5.226 2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.726 3.210 -0.126 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.795 2.760 1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.166 2.370 -0.295 1.00 0.00 H new ATOM 708 N LEU A 48 -0.428 3.328 3.578 1.00 0.00 N ATOM 709 CA LEU A 48 -1.800 3.371 4.079 1.00 0.00 C ATOM 710 C LEU A 48 -1.984 4.534 5.050 1.00 0.00 C ATOM 711 O LEU A 48 -3.108 4.946 5.335 1.00 0.00 O ATOM 712 CB LEU A 48 -2.173 2.052 4.767 1.00 0.00 C ATOM 713 CG LEU A 48 -3.573 1.505 4.452 1.00 0.00 C ATOM 714 CD1 LEU A 48 -4.564 2.632 4.214 1.00 0.00 C ATOM 715 CD2 LEU A 48 -3.529 0.582 3.247 1.00 0.00 C ATOM 0 H LEU A 48 0.105 2.509 3.870 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.462 3.518 3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.438 1.298 4.487 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.092 2.191 5.845 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.908 0.935 5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.546 2.213 3.993 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.628 3.255 5.106 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.231 3.238 3.371 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.531 0.205 3.041 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.162 1.132 2.380 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.862 -0.255 3.454 1.00 0.00 H new ATOM 727 N GLU A 49 -0.872 5.073 5.539 1.00 0.00 N ATOM 728 CA GLU A 49 -0.915 6.197 6.468 1.00 0.00 C ATOM 729 C GLU A 49 -1.219 7.498 5.731 1.00 0.00 C ATOM 730 O GLU A 49 -0.978 8.589 6.248 1.00 0.00 O ATOM 731 CB GLU A 49 0.412 6.315 7.219 1.00 0.00 C ATOM 732 CG GLU A 49 0.690 5.141 8.144 1.00 0.00 C ATOM 733 CD GLU A 49 0.773 5.549 9.602 1.00 0.00 C ATOM 734 OE1 GLU A 49 0.714 6.764 9.884 1.00 0.00 O ATOM 735 OE2 GLU A 49 0.894 4.653 10.463 1.00 0.00 O ATOM 0 H GLU A 49 0.068 4.751 5.308 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.713 6.015 7.187 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.224 6.398 6.496 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.410 7.235 7.803 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.096 4.396 8.024 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.626 4.667 7.850 1.00 0.00 H new ATOM 742 N ILE A 50 -1.763 7.370 4.524 1.00 0.00 N ATOM 743 CA ILE A 50 -2.108 8.526 3.708 1.00 0.00 C ATOM 744 C ILE A 50 -3.478 9.079 4.112 1.00 0.00 C ATOM 745 O ILE A 50 -4.261 8.395 4.771 1.00 0.00 O ATOM 746 CB ILE A 50 -2.088 8.160 2.204 1.00 0.00 C ATOM 747 CG1 ILE A 50 -1.294 9.202 1.414 1.00 0.00 C ATOM 748 CG2 ILE A 50 -3.497 8.019 1.643 1.00 0.00 C ATOM 749 CD1 ILE A 50 -0.798 8.696 0.076 1.00 0.00 C ATOM 0 H ILE A 50 -1.975 6.472 4.089 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.361 9.301 3.879 1.00 0.00 H new ATOM 0 HB ILE A 50 -1.597 7.192 2.102 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.921 10.079 1.252 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.441 9.526 2.010 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -3.443 7.762 0.585 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -4.026 7.233 2.181 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.031 8.962 1.760 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.244 9.487 -0.429 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.145 7.837 0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.648 8.399 -0.538 1.00 0.00 H new ATOM 761 N ASP A 51 -3.749 10.327 3.737 1.00 0.00 N ATOM 762 CA ASP A 51 -5.006 10.978 4.091 1.00 0.00 C ATOM 763 C ASP A 51 -6.181 10.377 3.328 1.00 0.00 C ATOM 764 O ASP A 51 -6.014 9.822 2.242 1.00 0.00 O ATOM 765 CB ASP A 51 -4.921 12.477 3.800 1.00 0.00 C ATOM 766 CG ASP A 51 -4.214 13.242 4.901 1.00 0.00 C ATOM 767 OD1 ASP A 51 -4.828 13.446 5.970 1.00 0.00 O ATOM 768 OD2 ASP A 51 -3.048 13.637 4.695 1.00 0.00 O ATOM 0 H ASP A 51 -3.114 10.907 3.188 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.173 10.818 5.156 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.394 12.632 2.858 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.927 12.877 3.672 1.00 0.00 H new ATOM 773 N ASN A 52 -7.375 10.510 3.901 1.00 0.00 N ATOM 774 CA ASN A 52 -8.589 10.011 3.268 1.00 0.00 C ATOM 775 C ASN A 52 -9.114 11.024 2.258 1.00 0.00 C ATOM 776 O ASN A 52 -9.720 10.664 1.249 1.00 0.00 O ATOM 777 CB ASN A 52 -9.659 9.712 4.320 1.00 0.00 C ATOM 778 CG ASN A 52 -9.558 8.299 4.863 1.00 0.00 C ATOM 779 OD1 ASN A 52 -8.923 8.061 5.891 1.00 0.00 O ATOM 780 ND2 ASN A 52 -10.186 7.352 4.175 1.00 0.00 N ATOM 0 H ASN A 52 -7.526 10.960 4.804 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.349 9.086 2.745 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -9.565 10.422 5.142 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -10.646 9.860 3.882 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -10.153 6.384 4.494 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -10.701 7.593 3.328 1.00 0.00 H new ATOM 787 N SER A 53 -8.875 12.301 2.532 1.00 0.00 N ATOM 788 CA SER A 53 -9.283 13.357 1.618 1.00 0.00 C ATOM 789 C SER A 53 -8.360 13.367 0.408 1.00 0.00 C ATOM 790 O SER A 53 -8.783 13.640 -0.719 1.00 0.00 O ATOM 791 CB SER A 53 -9.248 14.717 2.318 1.00 0.00 C ATOM 792 OG SER A 53 -9.656 15.753 1.441 1.00 0.00 O ATOM 0 H SER A 53 -8.403 12.628 3.375 1.00 0.00 H new ATOM 0 HA SER A 53 -10.305 13.166 1.291 1.00 0.00 H new ATOM 0 HB2 SER A 53 -9.901 14.697 3.191 1.00 0.00 H new ATOM 0 HB3 SER A 53 -8.239 14.918 2.679 1.00 0.00 H new ATOM 0 HG SER A 53 -9.626 16.612 1.913 1.00 0.00 H new ATOM 798 N GLU A 54 -7.099 13.031 0.652 1.00 0.00 N ATOM 799 CA GLU A 54 -6.104 12.983 -0.401 1.00 0.00 C ATOM 800 C GLU A 54 -6.255 11.704 -1.224 1.00 0.00 C ATOM 801 O GLU A 54 -5.879 11.667 -2.394 1.00 0.00 O ATOM 802 CB GLU A 54 -4.698 13.102 0.206 1.00 0.00 C ATOM 803 CG GLU A 54 -3.830 11.862 0.065 1.00 0.00 C ATOM 804 CD GLU A 54 -2.516 12.159 -0.629 1.00 0.00 C ATOM 805 OE1 GLU A 54 -2.543 12.813 -1.692 1.00 0.00 O ATOM 806 OE2 GLU A 54 -1.460 11.754 -0.101 1.00 0.00 O ATOM 0 H GLU A 54 -6.744 12.787 1.577 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.255 13.825 -1.077 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.185 13.941 -0.264 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.795 13.341 1.265 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -3.631 11.445 1.052 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.373 11.103 -0.498 1.00 0.00 H new ATOM 813 N LEU A 55 -6.830 10.666 -0.615 1.00 0.00 N ATOM 814 CA LEU A 55 -7.053 9.408 -1.320 1.00 0.00 C ATOM 815 C LEU A 55 -7.958 9.644 -2.522 1.00 0.00 C ATOM 816 O LEU A 55 -7.651 9.224 -3.638 1.00 0.00 O ATOM 817 CB LEU A 55 -7.645 8.339 -0.382 1.00 0.00 C ATOM 818 CG LEU A 55 -9.177 8.307 -0.253 1.00 0.00 C ATOM 819 CD1 LEU A 55 -9.813 7.536 -1.400 1.00 0.00 C ATOM 820 CD2 LEU A 55 -9.583 7.691 1.076 1.00 0.00 C ATOM 0 H LEU A 55 -7.146 10.673 0.355 1.00 0.00 H new ATOM 0 HA LEU A 55 -6.092 9.032 -1.672 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -7.312 7.360 -0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.223 8.487 0.612 1.00 0.00 H new ATOM 0 HG LEU A 55 -9.536 9.335 -0.295 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -10.896 7.532 -1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.555 8.012 -2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.444 6.510 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -10.670 7.675 1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -9.200 6.672 1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.170 8.283 1.893 1.00 0.00 H new ATOM 832 N LEU A 56 -9.058 10.353 -2.287 1.00 0.00 N ATOM 833 CA LEU A 56 -9.997 10.677 -3.353 1.00 0.00 C ATOM 834 C LEU A 56 -9.291 11.461 -4.452 1.00 0.00 C ATOM 835 O LEU A 56 -9.516 11.224 -5.639 1.00 0.00 O ATOM 836 CB LEU A 56 -11.176 11.483 -2.796 1.00 0.00 C ATOM 837 CG LEU A 56 -12.444 11.496 -3.662 1.00 0.00 C ATOM 838 CD1 LEU A 56 -12.301 12.485 -4.810 1.00 0.00 C ATOM 839 CD2 LEU A 56 -12.758 10.102 -4.192 1.00 0.00 C ATOM 0 H LEU A 56 -9.320 10.713 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 56 -10.381 9.749 -3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -11.433 11.084 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.850 12.512 -2.647 1.00 0.00 H new ATOM 0 HG LEU A 56 -13.276 11.815 -3.034 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -13.210 12.479 -5.411 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -12.138 13.486 -4.410 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -11.453 12.200 -5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -13.661 10.139 -4.802 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -11.925 9.747 -4.798 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.914 9.421 -3.355 1.00 0.00 H new ATOM 851 N HIS A 57 -8.412 12.373 -4.046 1.00 0.00 N ATOM 852 CA HIS A 57 -7.649 13.171 -4.999 1.00 0.00 C ATOM 853 C HIS A 57 -6.798 12.271 -5.891 1.00 0.00 C ATOM 854 O HIS A 57 -6.685 12.503 -7.095 1.00 0.00 O ATOM 855 CB HIS A 57 -6.757 14.172 -4.260 1.00 0.00 C ATOM 856 CG HIS A 57 -6.369 15.356 -5.090 1.00 0.00 C ATOM 857 ND1 HIS A 57 -5.758 15.205 -6.313 1.00 0.00 N ATOM 858 CD2 HIS A 57 -6.521 16.678 -4.830 1.00 0.00 C ATOM 859 CE1 HIS A 57 -5.555 16.429 -6.769 1.00 0.00 C ATOM 860 NE2 HIS A 57 -6.000 17.351 -5.905 1.00 0.00 N ATOM 0 H HIS A 57 -8.211 12.577 -3.067 1.00 0.00 H new ATOM 0 HA HIS A 57 -8.351 13.720 -5.627 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -7.277 14.519 -3.367 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -5.854 13.662 -3.925 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -6.966 17.115 -3.948 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -5.090 16.657 -7.717 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.959 18.363 -6.024 1.00 0.00 H new ATOM 868 N MET A 58 -6.209 11.239 -5.294 1.00 0.00 N ATOM 869 CA MET A 58 -5.389 10.287 -6.036 1.00 0.00 C ATOM 870 C MET A 58 -6.229 9.571 -7.085 1.00 0.00 C ATOM 871 O MET A 58 -5.799 9.382 -8.222 1.00 0.00 O ATOM 872 CB MET A 58 -4.764 9.269 -5.079 1.00 0.00 C ATOM 873 CG MET A 58 -3.680 9.845 -4.173 1.00 0.00 C ATOM 874 SD MET A 58 -3.569 11.647 -4.234 1.00 0.00 S ATOM 875 CE MET A 58 -2.313 11.876 -5.489 1.00 0.00 C ATOM 0 H MET A 58 -6.285 11.041 -4.296 1.00 0.00 H new ATOM 0 HA MET A 58 -4.591 10.833 -6.539 1.00 0.00 H new ATOM 0 HB2 MET A 58 -5.551 8.840 -4.458 1.00 0.00 H new ATOM 0 HB3 MET A 58 -4.338 8.453 -5.662 1.00 0.00 H new ATOM 0 HG2 MET A 58 -3.874 9.536 -3.146 1.00 0.00 H new ATOM 0 HG3 MET A 58 -2.717 9.420 -4.457 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.882 12.873 -5.395 1.00 0.00 H new ATOM 0 HE2 MET A 58 -1.530 11.129 -5.360 1.00 0.00 H new ATOM 0 HE3 MET A 58 -2.761 11.766 -6.477 1.00 0.00 H new ATOM 885 N LEU A 59 -7.442 9.201 -6.696 1.00 0.00 N ATOM 886 CA LEU A 59 -8.366 8.527 -7.599 1.00 0.00 C ATOM 887 C LEU A 59 -8.807 9.464 -8.716 1.00 0.00 C ATOM 888 O LEU A 59 -9.283 9.019 -9.761 1.00 0.00 O ATOM 889 CB LEU A 59 -9.586 8.029 -6.816 1.00 0.00 C ATOM 890 CG LEU A 59 -10.643 7.291 -7.643 1.00 0.00 C ATOM 891 CD1 LEU A 59 -11.250 6.155 -6.836 1.00 0.00 C ATOM 892 CD2 LEU A 59 -11.730 8.252 -8.104 1.00 0.00 C ATOM 0 H LEU A 59 -7.810 9.357 -5.758 1.00 0.00 H new ATOM 0 HA LEU A 59 -7.855 7.675 -8.048 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -9.241 7.365 -6.023 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -10.059 8.884 -6.333 1.00 0.00 H new ATOM 0 HG LEU A 59 -10.157 6.871 -8.524 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.999 5.641 -7.438 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.467 5.452 -6.552 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -11.720 6.557 -5.938 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -12.471 7.709 -8.690 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -12.212 8.700 -7.235 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -11.286 9.036 -8.718 1.00 0.00 H new ATOM 904 N GLU A 60 -8.645 10.764 -8.491 1.00 0.00 N ATOM 905 CA GLU A 60 -9.050 11.758 -9.474 1.00 0.00 C ATOM 906 C GLU A 60 -7.844 12.353 -10.199 1.00 0.00 C ATOM 907 O GLU A 60 -8.000 13.119 -11.151 1.00 0.00 O ATOM 908 CB GLU A 60 -9.866 12.868 -8.796 1.00 0.00 C ATOM 909 CG GLU A 60 -9.035 14.055 -8.328 1.00 0.00 C ATOM 910 CD GLU A 60 -9.880 15.149 -7.706 1.00 0.00 C ATOM 911 OE1 GLU A 60 -11.017 15.364 -8.178 1.00 0.00 O ATOM 912 OE2 GLU A 60 -9.405 15.793 -6.748 1.00 0.00 O ATOM 0 H GLU A 60 -8.238 11.151 -7.640 1.00 0.00 H new ATOM 0 HA GLU A 60 -9.671 11.260 -10.218 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -10.626 13.223 -9.493 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.391 12.446 -7.939 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.297 13.714 -7.602 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.483 14.464 -9.175 1.00 0.00 H new ATOM 919 N SER A 61 -6.644 11.997 -9.750 1.00 0.00 N ATOM 920 CA SER A 61 -5.421 12.506 -10.358 1.00 0.00 C ATOM 921 C SER A 61 -4.529 11.365 -10.838 1.00 0.00 C ATOM 922 O SER A 61 -3.640 10.923 -10.117 1.00 0.00 O ATOM 923 CB SER A 61 -4.651 13.375 -9.362 1.00 0.00 C ATOM 924 OG SER A 61 -4.008 14.455 -10.017 1.00 0.00 O ATOM 0 H SER A 61 -6.493 11.359 -8.969 1.00 0.00 H new ATOM 0 HA SER A 61 -5.705 13.111 -11.219 1.00 0.00 H new ATOM 0 HB2 SER A 61 -5.335 13.760 -8.606 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.910 12.768 -8.842 1.00 0.00 H new ATOM 0 HG SER A 61 -3.688 15.098 -9.350 1.00 0.00 H new ATOM 930 N PRO A 62 -4.743 10.877 -12.071 1.00 0.00 N ATOM 931 CA PRO A 62 -3.929 9.796 -12.635 1.00 0.00 C ATOM 932 C PRO A 62 -2.461 10.191 -12.749 1.00 0.00 C ATOM 933 O PRO A 62 -1.569 9.346 -12.665 1.00 0.00 O ATOM 934 CB PRO A 62 -4.535 9.565 -14.024 1.00 0.00 C ATOM 935 CG PRO A 62 -5.287 10.814 -14.335 1.00 0.00 C ATOM 936 CD PRO A 62 -5.771 11.346 -13.017 1.00 0.00 C ATOM 0 HA PRO A 62 -3.942 8.905 -12.007 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.759 9.378 -14.766 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -5.195 8.697 -14.027 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -4.647 11.540 -14.837 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -6.123 10.610 -15.004 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -5.847 12.433 -13.024 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -6.758 10.960 -12.764 1.00 0.00 H new ATOM 944 N GLU A 63 -2.219 11.483 -12.947 1.00 0.00 N ATOM 945 CA GLU A 63 -0.861 12.003 -13.075 1.00 0.00 C ATOM 946 C GLU A 63 -0.182 12.132 -11.713 1.00 0.00 C ATOM 947 O GLU A 63 0.942 11.666 -11.524 1.00 0.00 O ATOM 948 CB GLU A 63 -0.883 13.363 -13.774 1.00 0.00 C ATOM 949 CG GLU A 63 -1.354 13.299 -15.218 1.00 0.00 C ATOM 950 CD GLU A 63 -0.811 14.436 -16.061 1.00 0.00 C ATOM 951 OE1 GLU A 63 0.289 14.280 -16.631 1.00 0.00 O ATOM 952 OE2 GLU A 63 -1.486 15.483 -16.152 1.00 0.00 O ATOM 0 H GLU A 63 -2.948 12.192 -13.023 1.00 0.00 H new ATOM 0 HA GLU A 63 -0.288 11.295 -13.674 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.534 14.037 -13.218 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.118 13.792 -13.746 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.046 12.349 -15.655 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.443 13.322 -15.242 1.00 0.00 H new ATOM 959 N SER A 64 -0.861 12.786 -10.776 1.00 0.00 N ATOM 960 CA SER A 64 -0.310 13.011 -9.443 1.00 0.00 C ATOM 961 C SER A 64 -0.223 11.714 -8.644 1.00 0.00 C ATOM 962 O SER A 64 0.820 11.393 -8.073 1.00 0.00 O ATOM 963 CB SER A 64 -1.170 14.027 -8.686 1.00 0.00 C ATOM 964 OG SER A 64 -1.080 15.313 -9.274 1.00 0.00 O ATOM 0 H SER A 64 -1.796 13.170 -10.915 1.00 0.00 H new ATOM 0 HA SER A 64 0.701 13.401 -9.563 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.209 13.697 -8.683 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.848 14.076 -7.646 1.00 0.00 H new ATOM 0 HG SER A 64 -1.640 15.942 -8.772 1.00 0.00 H new ATOM 970 N LEU A 65 -1.327 10.981 -8.601 1.00 0.00 N ATOM 971 CA LEU A 65 -1.398 9.733 -7.851 1.00 0.00 C ATOM 972 C LEU A 65 -0.344 8.740 -8.328 1.00 0.00 C ATOM 973 O LEU A 65 0.493 8.300 -7.540 1.00 0.00 O ATOM 974 CB LEU A 65 -2.820 9.151 -7.961 1.00 0.00 C ATOM 975 CG LEU A 65 -3.016 7.645 -7.701 1.00 0.00 C ATOM 976 CD1 LEU A 65 -2.949 6.872 -9.005 1.00 0.00 C ATOM 977 CD2 LEU A 65 -2.031 7.086 -6.682 1.00 0.00 C ATOM 0 H LEU A 65 -2.192 11.231 -9.080 1.00 0.00 H new ATOM 0 HA LEU A 65 -1.184 9.935 -6.801 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -3.456 9.694 -7.262 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -3.190 9.366 -8.963 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.008 7.522 -7.265 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -3.089 5.810 -8.806 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.733 7.222 -9.676 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -1.976 7.029 -9.471 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.218 6.022 -6.541 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.013 7.230 -7.043 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.156 7.606 -5.732 1.00 0.00 H new ATOM 989 N ARG A 66 -0.393 8.367 -9.601 1.00 0.00 N ATOM 990 CA ARG A 66 0.559 7.399 -10.130 1.00 0.00 C ATOM 991 C ARG A 66 1.988 7.817 -9.802 1.00 0.00 C ATOM 992 O ARG A 66 2.864 6.973 -9.613 1.00 0.00 O ATOM 993 CB ARG A 66 0.392 7.235 -11.638 1.00 0.00 C ATOM 994 CG ARG A 66 0.466 5.786 -12.094 1.00 0.00 C ATOM 995 CD ARG A 66 1.402 5.622 -13.281 1.00 0.00 C ATOM 996 NE ARG A 66 2.709 5.108 -12.881 1.00 0.00 N ATOM 997 CZ ARG A 66 3.172 3.913 -13.236 1.00 0.00 C ATOM 998 NH1 ARG A 66 2.436 3.112 -13.994 1.00 0.00 N ATOM 999 NH2 ARG A 66 4.371 3.518 -12.831 1.00 0.00 N ATOM 0 H ARG A 66 -1.072 8.715 -10.278 1.00 0.00 H new ATOM 0 HA ARG A 66 0.357 6.438 -9.656 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -0.568 7.655 -11.939 1.00 0.00 H new ATOM 0 HB3 ARG A 66 1.166 7.810 -12.148 1.00 0.00 H new ATOM 0 HG2 ARG A 66 0.809 5.161 -11.270 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -0.531 5.437 -12.364 1.00 0.00 H new ATOM 0 HD2 ARG A 66 0.952 4.944 -14.006 1.00 0.00 H new ATOM 0 HD3 ARG A 66 1.528 6.583 -13.779 1.00 0.00 H new ATOM 0 HE ARG A 66 3.300 5.699 -12.296 1.00 0.00 H new ATOM 0 HH11 ARG A 66 1.512 3.412 -14.306 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.793 2.196 -14.265 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.939 4.131 -12.246 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.725 2.601 -13.104 1.00 0.00 H new ATOM 1013 N SER A 67 2.209 9.125 -9.708 1.00 0.00 N ATOM 1014 CA SER A 67 3.522 9.658 -9.365 1.00 0.00 C ATOM 1015 C SER A 67 3.879 9.301 -7.925 1.00 0.00 C ATOM 1016 O SER A 67 5.029 8.979 -7.619 1.00 0.00 O ATOM 1017 CB SER A 67 3.544 11.175 -9.549 1.00 0.00 C ATOM 1018 OG SER A 67 3.897 11.524 -10.877 1.00 0.00 O ATOM 0 H SER A 67 1.494 9.836 -9.865 1.00 0.00 H new ATOM 0 HA SER A 67 4.261 9.213 -10.031 1.00 0.00 H new ATOM 0 HB2 SER A 67 2.564 11.587 -9.310 1.00 0.00 H new ATOM 0 HB3 SER A 67 4.255 11.618 -8.852 1.00 0.00 H new ATOM 0 HG SER A 67 3.084 11.669 -11.404 1.00 0.00 H new ATOM 1024 N LYS A 68 2.877 9.334 -7.052 1.00 0.00 N ATOM 1025 CA LYS A 68 3.075 8.984 -5.652 1.00 0.00 C ATOM 1026 C LYS A 68 3.436 7.516 -5.526 1.00 0.00 C ATOM 1027 O LYS A 68 4.500 7.165 -5.016 1.00 0.00 O ATOM 1028 CB LYS A 68 1.804 9.253 -4.842 1.00 0.00 C ATOM 1029 CG LYS A 68 1.826 10.573 -4.091 1.00 0.00 C ATOM 1030 CD LYS A 68 1.086 10.467 -2.775 1.00 0.00 C ATOM 1031 CE LYS A 68 -0.289 11.090 -2.871 1.00 0.00 C ATOM 1032 NZ LYS A 68 -0.219 12.549 -3.165 1.00 0.00 N ATOM 0 H LYS A 68 1.921 9.599 -7.290 1.00 0.00 H new ATOM 0 HA LYS A 68 3.887 9.599 -5.263 1.00 0.00 H new ATOM 0 HB2 LYS A 68 0.946 9.242 -5.514 1.00 0.00 H new ATOM 0 HB3 LYS A 68 1.660 8.442 -4.129 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.858 10.873 -3.908 1.00 0.00 H new ATOM 0 HG3 LYS A 68 1.372 11.351 -4.705 1.00 0.00 H new ATOM 0 HD2 LYS A 68 0.995 9.419 -2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 68 1.659 10.962 -1.991 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.861 10.589 -3.652 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.825 10.934 -1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -1.138 12.989 -2.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.516 12.987 -2.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 0.014 12.690 -4.169 1.00 0.00 H new ATOM 1046 N VAL A 69 2.540 6.660 -6.003 1.00 0.00 N ATOM 1047 CA VAL A 69 2.758 5.227 -5.946 1.00 0.00 C ATOM 1048 C VAL A 69 3.983 4.837 -6.771 1.00 0.00 C ATOM 1049 O VAL A 69 4.570 3.776 -6.564 1.00 0.00 O ATOM 1050 CB VAL A 69 1.517 4.444 -6.418 1.00 0.00 C ATOM 1051 CG1 VAL A 69 1.812 2.956 -6.519 1.00 0.00 C ATOM 1052 CG2 VAL A 69 0.352 4.684 -5.471 1.00 0.00 C ATOM 0 H VAL A 69 1.657 6.937 -6.433 1.00 0.00 H new ATOM 0 HA VAL A 69 2.939 4.963 -4.904 1.00 0.00 H new ATOM 0 HB VAL A 69 1.249 4.804 -7.411 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.918 2.430 -6.854 1.00 0.00 H new ATOM 0 HG12 VAL A 69 2.619 2.793 -7.234 1.00 0.00 H new ATOM 0 HG13 VAL A 69 2.111 2.577 -5.542 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.518 4.125 -5.816 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.623 4.351 -4.469 1.00 0.00 H new ATOM 0 HG23 VAL A 69 0.115 5.748 -5.448 1.00 0.00 H new ATOM 1062 N ASP A 70 4.395 5.722 -7.675 1.00 0.00 N ATOM 1063 CA ASP A 70 5.601 5.484 -8.456 1.00 0.00 C ATOM 1064 C ASP A 70 6.772 5.275 -7.506 1.00 0.00 C ATOM 1065 O ASP A 70 7.502 4.286 -7.601 1.00 0.00 O ATOM 1066 CB ASP A 70 5.882 6.660 -9.395 1.00 0.00 C ATOM 1067 CG ASP A 70 7.265 6.594 -10.011 1.00 0.00 C ATOM 1068 OD1 ASP A 70 7.642 5.514 -10.509 1.00 0.00 O ATOM 1069 OD2 ASP A 70 7.973 7.624 -9.991 1.00 0.00 O ATOM 0 H ASP A 70 3.917 6.599 -7.882 1.00 0.00 H new ATOM 0 HA ASP A 70 5.461 4.594 -9.069 1.00 0.00 H new ATOM 0 HB2 ASP A 70 5.135 6.674 -10.188 1.00 0.00 H new ATOM 0 HB3 ASP A 70 5.778 7.594 -8.843 1.00 0.00 H new ATOM 1074 N GLU A 71 6.898 6.182 -6.543 1.00 0.00 N ATOM 1075 CA GLU A 71 7.921 6.064 -5.517 1.00 0.00 C ATOM 1076 C GLU A 71 7.612 4.874 -4.622 1.00 0.00 C ATOM 1077 O GLU A 71 8.512 4.241 -4.072 1.00 0.00 O ATOM 1078 CB GLU A 71 7.991 7.340 -4.676 1.00 0.00 C ATOM 1079 CG GLU A 71 9.229 7.422 -3.796 1.00 0.00 C ATOM 1080 CD GLU A 71 9.568 8.845 -3.395 1.00 0.00 C ATOM 1081 OE1 GLU A 71 8.860 9.774 -3.837 1.00 0.00 O ATOM 1082 OE2 GLU A 71 10.545 9.030 -2.637 1.00 0.00 O ATOM 0 H GLU A 71 6.303 7.006 -6.454 1.00 0.00 H new ATOM 0 HA GLU A 71 8.886 5.915 -6.002 1.00 0.00 H new ATOM 0 HB2 GLU A 71 7.969 8.204 -5.340 1.00 0.00 H new ATOM 0 HB3 GLU A 71 7.103 7.399 -4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 71 9.072 6.823 -2.899 1.00 0.00 H new ATOM 0 HG3 GLU A 71 10.076 6.986 -4.326 1.00 0.00 H new ATOM 1089 N ALA A 72 6.323 4.572 -4.496 1.00 0.00 N ATOM 1090 CA ALA A 72 5.873 3.440 -3.700 1.00 0.00 C ATOM 1091 C ALA A 72 6.475 2.146 -4.232 1.00 0.00 C ATOM 1092 O ALA A 72 6.942 1.303 -3.467 1.00 0.00 O ATOM 1093 CB ALA A 72 4.358 3.374 -3.698 1.00 0.00 C ATOM 0 H ALA A 72 5.570 5.100 -4.938 1.00 0.00 H new ATOM 0 HA ALA A 72 6.211 3.572 -2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 72 4.032 2.523 -3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 72 3.954 4.293 -3.273 1.00 0.00 H new ATOM 0 HB3 ALA A 72 3.998 3.258 -4.720 1.00 0.00 H new ATOM 1099 N VAL A 73 6.488 2.006 -5.553 1.00 0.00 N ATOM 1100 CA VAL A 73 7.097 0.846 -6.189 1.00 0.00 C ATOM 1101 C VAL A 73 8.575 0.790 -5.834 1.00 0.00 C ATOM 1102 O VAL A 73 9.157 -0.288 -5.708 1.00 0.00 O ATOM 1103 CB VAL A 73 6.923 0.895 -7.725 1.00 0.00 C ATOM 1104 CG1 VAL A 73 7.913 -0.032 -8.419 1.00 0.00 C ATOM 1105 CG2 VAL A 73 5.486 0.557 -8.115 1.00 0.00 C ATOM 0 H VAL A 73 6.084 2.681 -6.203 1.00 0.00 H new ATOM 0 HA VAL A 73 6.597 -0.051 -5.823 1.00 0.00 H new ATOM 0 HB VAL A 73 7.134 1.911 -8.058 1.00 0.00 H new ATOM 0 HG11 VAL A 73 7.768 0.023 -9.498 1.00 0.00 H new ATOM 0 HG12 VAL A 73 8.930 0.273 -8.174 1.00 0.00 H new ATOM 0 HG13 VAL A 73 7.750 -1.056 -8.083 1.00 0.00 H new ATOM 0 HG21 VAL A 73 5.384 0.597 -9.200 1.00 0.00 H new ATOM 0 HG22 VAL A 73 5.240 -0.445 -7.764 1.00 0.00 H new ATOM 0 HG23 VAL A 73 4.806 1.278 -7.660 1.00 0.00 H new ATOM 1115 N ALA A 74 9.162 1.962 -5.626 1.00 0.00 N ATOM 1116 CA ALA A 74 10.564 2.054 -5.252 1.00 0.00 C ATOM 1117 C ALA A 74 10.774 1.626 -3.802 1.00 0.00 C ATOM 1118 O ALA A 74 11.822 1.078 -3.459 1.00 0.00 O ATOM 1119 CB ALA A 74 11.083 3.466 -5.475 1.00 0.00 C ATOM 0 H ALA A 74 8.687 2.861 -5.710 1.00 0.00 H new ATOM 0 HA ALA A 74 11.129 1.373 -5.888 1.00 0.00 H new ATOM 0 HB1 ALA A 74 12.134 3.517 -5.190 1.00 0.00 H new ATOM 0 HB2 ALA A 74 10.979 3.730 -6.528 1.00 0.00 H new ATOM 0 HB3 ALA A 74 10.508 4.165 -4.868 1.00 0.00 H new ATOM 1125 N VAL A 75 9.776 1.873 -2.950 1.00 0.00 N ATOM 1126 CA VAL A 75 9.875 1.486 -1.545 1.00 0.00 C ATOM 1127 C VAL A 75 10.037 -0.026 -1.428 1.00 0.00 C ATOM 1128 O VAL A 75 10.688 -0.518 -0.510 1.00 0.00 O ATOM 1129 CB VAL A 75 8.660 1.957 -0.706 1.00 0.00 C ATOM 1130 CG1 VAL A 75 8.158 3.304 -1.202 1.00 0.00 C ATOM 1131 CG2 VAL A 75 7.540 0.924 -0.715 1.00 0.00 C ATOM 0 H VAL A 75 8.902 2.333 -3.206 1.00 0.00 H new ATOM 0 HA VAL A 75 10.755 1.985 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 75 8.992 2.071 0.326 1.00 0.00 H new ATOM 0 HG11 VAL A 75 7.305 3.618 -0.601 1.00 0.00 H new ATOM 0 HG12 VAL A 75 8.954 4.043 -1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 75 7.854 3.217 -2.245 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.705 1.288 -0.117 1.00 0.00 H new ATOM 0 HG22 VAL A 75 7.207 0.757 -1.739 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.906 -0.013 -0.295 1.00 0.00 H new ATOM 1141 N LEU A 76 9.470 -0.754 -2.390 1.00 0.00 N ATOM 1142 CA LEU A 76 9.601 -2.207 -2.429 1.00 0.00 C ATOM 1143 C LEU A 76 11.045 -2.589 -2.682 1.00 0.00 C ATOM 1144 O LEU A 76 11.650 -3.340 -1.917 1.00 0.00 O ATOM 1145 CB LEU A 76 8.748 -2.801 -3.547 1.00 0.00 C ATOM 1146 CG LEU A 76 7.245 -2.614 -3.409 1.00 0.00 C ATOM 1147 CD1 LEU A 76 6.568 -2.988 -4.716 1.00 0.00 C ATOM 1148 CD2 LEU A 76 6.703 -3.449 -2.258 1.00 0.00 C ATOM 0 H LEU A 76 8.917 -0.360 -3.151 1.00 0.00 H new ATOM 0 HA LEU A 76 9.266 -2.597 -1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 76 9.064 -2.359 -4.492 1.00 0.00 H new ATOM 0 HB3 LEU A 76 8.957 -3.869 -3.609 1.00 0.00 H new ATOM 0 HG LEU A 76 7.033 -1.568 -3.187 1.00 0.00 H new ATOM 0 HD11 LEU A 76 5.491 -2.855 -4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.942 -2.349 -5.516 1.00 0.00 H new ATOM 0 HD13 LEU A 76 6.785 -4.030 -4.953 1.00 0.00 H new ATOM 0 HD21 LEU A 76 5.626 -3.301 -2.176 1.00 0.00 H new ATOM 0 HD22 LEU A 76 6.911 -4.503 -2.443 1.00 0.00 H new ATOM 0 HD23 LEU A 76 7.183 -3.142 -1.329 1.00 0.00 H new ATOM 1160 N GLN A 77 11.575 -2.080 -3.787 1.00 0.00 N ATOM 1161 CA GLN A 77 12.947 -2.353 -4.180 1.00 0.00 C ATOM 1162 C GLN A 77 13.901 -2.078 -3.023 1.00 0.00 C ATOM 1163 O GLN A 77 14.884 -2.792 -2.830 1.00 0.00 O ATOM 1164 CB GLN A 77 13.316 -1.500 -5.398 1.00 0.00 C ATOM 1165 CG GLN A 77 12.795 -2.061 -6.712 1.00 0.00 C ATOM 1166 CD GLN A 77 13.188 -3.510 -6.928 1.00 0.00 C ATOM 1167 OE1 GLN A 77 12.348 -4.408 -6.867 1.00 0.00 O ATOM 1168 NE2 GLN A 77 14.470 -3.745 -7.182 1.00 0.00 N ATOM 0 H GLN A 77 11.069 -1.471 -4.430 1.00 0.00 H new ATOM 0 HA GLN A 77 13.035 -3.406 -4.447 1.00 0.00 H new ATOM 0 HB2 GLN A 77 12.921 -0.494 -5.260 1.00 0.00 H new ATOM 0 HB3 GLN A 77 14.401 -1.412 -5.455 1.00 0.00 H new ATOM 0 HG2 GLN A 77 11.708 -1.977 -6.733 1.00 0.00 H new ATOM 0 HG3 GLN A 77 13.177 -1.459 -7.536 1.00 0.00 H new ATOM 0 HE21 GLN A 77 15.132 -2.970 -7.223 1.00 0.00 H new ATOM 0 HE22 GLN A 77 14.793 -4.700 -7.336 1.00 0.00 H new ATOM 1177 N ALA A 78 13.589 -1.046 -2.242 1.00 0.00 N ATOM 1178 CA ALA A 78 14.391 -0.694 -1.078 1.00 0.00 C ATOM 1179 C ALA A 78 14.025 -1.564 0.124 1.00 0.00 C ATOM 1180 O ALA A 78 14.848 -1.793 1.011 1.00 0.00 O ATOM 1181 CB ALA A 78 14.213 0.778 -0.740 1.00 0.00 C ATOM 0 H ALA A 78 12.784 -0.439 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 78 15.438 -0.875 -1.320 1.00 0.00 H new ATOM 0 HB1 ALA A 78 14.818 1.027 0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 78 14.529 1.387 -1.587 1.00 0.00 H new ATOM 0 HB3 ALA A 78 13.164 0.977 -0.522 1.00 0.00 H new ATOM 1187 N HIS A 79 12.780 -2.034 0.149 1.00 0.00 N ATOM 1188 CA HIS A 79 12.292 -2.866 1.245 1.00 0.00 C ATOM 1189 C HIS A 79 12.848 -4.281 1.152 1.00 0.00 C ATOM 1190 O HIS A 79 12.922 -4.994 2.150 1.00 0.00 O ATOM 1191 CB HIS A 79 10.760 -2.909 1.246 1.00 0.00 C ATOM 1192 CG HIS A 79 10.159 -2.752 2.608 1.00 0.00 C ATOM 1193 ND1 HIS A 79 9.709 -1.533 3.054 1.00 0.00 N ATOM 1194 CD2 HIS A 79 9.961 -3.680 3.575 1.00 0.00 C ATOM 1195 CE1 HIS A 79 9.248 -1.743 4.275 1.00 0.00 C ATOM 1196 NE2 HIS A 79 9.380 -3.028 4.632 1.00 0.00 N ATOM 0 H HIS A 79 12.090 -1.852 -0.579 1.00 0.00 H new ATOM 0 HA HIS A 79 12.637 -2.421 2.178 1.00 0.00 H new ATOM 0 HB2 HIS A 79 10.382 -2.119 0.597 1.00 0.00 H new ATOM 0 HB3 HIS A 79 10.431 -3.856 0.819 1.00 0.00 H new ATOM 0 HD2 HIS A 79 10.212 -4.729 3.523 1.00 0.00 H new ATOM 0 HE1 HIS A 79 8.820 -0.977 4.904 1.00 0.00 H new ATOM 0 HE2 HIS A 79 9.101 -3.442 5.521 1.00 0.00 H new ATOM 1538 N ASN B 5 10.278 6.210 2.137 1.00 0.00 N ATOM 1539 CA ASN B 5 10.431 7.177 1.054 1.00 0.00 C ATOM 1540 C ASN B 5 9.261 8.157 1.032 1.00 0.00 C ATOM 1541 O ASN B 5 9.369 9.277 1.532 1.00 0.00 O ATOM 1542 CB ASN B 5 10.533 6.454 -0.290 1.00 0.00 C ATOM 1543 CG ASN B 5 11.968 6.252 -0.732 1.00 0.00 C ATOM 1544 OD1 ASN B 5 12.777 7.179 -0.695 1.00 0.00 O ATOM 1545 ND2 ASN B 5 12.292 5.036 -1.154 1.00 0.00 N ATOM 0 HA ASN B 5 11.349 7.739 1.227 1.00 0.00 H new ATOM 0 HB2 ASN B 5 10.039 5.485 -0.216 1.00 0.00 H new ATOM 0 HB3 ASN B 5 10.000 7.027 -1.049 1.00 0.00 H new ATOM 0 HD21 ASN B 5 13.244 4.841 -1.464 1.00 0.00 H new ATOM 0 HD22 ASN B 5 11.589 4.297 -1.168 1.00 0.00 H new ATOM 1552 N LEU B 6 8.146 7.725 0.452 1.00 0.00 N ATOM 1553 CA LEU B 6 6.954 8.557 0.367 1.00 0.00 C ATOM 1554 C LEU B 6 6.423 8.886 1.760 1.00 0.00 C ATOM 1555 O LEU B 6 6.696 9.958 2.301 1.00 0.00 O ATOM 1556 CB LEU B 6 5.879 7.842 -0.455 1.00 0.00 C ATOM 1557 CG LEU B 6 4.911 8.752 -1.215 1.00 0.00 C ATOM 1558 CD1 LEU B 6 5.665 9.782 -2.044 1.00 0.00 C ATOM 1559 CD2 LEU B 6 4.003 7.917 -2.103 1.00 0.00 C ATOM 0 H LEU B 6 8.044 6.801 0.033 1.00 0.00 H new ATOM 0 HA LEU B 6 7.217 9.493 -0.126 1.00 0.00 H new ATOM 0 HB2 LEU B 6 6.372 7.187 -1.173 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.301 7.204 0.213 1.00 0.00 H new ATOM 0 HG LEU B 6 4.301 9.289 -0.488 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.953 10.415 -2.573 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.280 10.398 -1.388 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.303 9.272 -2.766 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.317 8.572 -2.640 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.607 7.359 -2.818 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.433 7.221 -1.488 1.00 0.00 H new ATOM 1571 N ASN B 7 5.677 7.951 2.345 1.00 0.00 N ATOM 1572 CA ASN B 7 5.132 8.139 3.684 1.00 0.00 C ATOM 1573 C ASN B 7 6.200 7.885 4.741 1.00 0.00 C ATOM 1574 O ASN B 7 6.863 6.848 4.721 1.00 0.00 O ATOM 1575 CB ASN B 7 3.958 7.191 3.922 1.00 0.00 C ATOM 1576 CG ASN B 7 2.863 7.823 4.759 1.00 0.00 C ATOM 1577 OD1 ASN B 7 3.013 7.752 6.077 1.00 0.00 O flip ATOM 1578 ND2 ASN B 7 1.895 8.368 4.230 1.00 0.00 N flip ATOM 0 H ASN B 7 5.438 7.059 1.913 1.00 0.00 H new ATOM 0 HA ASN B 7 4.787 9.170 3.762 1.00 0.00 H new ATOM 0 HB2 ASN B 7 3.545 6.882 2.962 1.00 0.00 H new ATOM 0 HB3 ASN B 7 4.317 6.290 4.420 1.00 0.00 H new ATOM 0 HD21 ASN B 7 1.820 8.400 3.213 1.00 0.00 H new ATOM 0 HD22 ASN B 7 1.167 8.788 4.808 1.00 0.00 H new ATOM 1585 N PRO B 8 6.368 8.812 5.699 1.00 0.00 N ATOM 1586 CA PRO B 8 7.355 8.657 6.765 1.00 0.00 C ATOM 1587 C PRO B 8 6.880 7.699 7.852 1.00 0.00 C ATOM 1588 O PRO B 8 7.574 7.474 8.845 1.00 0.00 O ATOM 1589 CB PRO B 8 7.494 10.074 7.318 1.00 0.00 C ATOM 1590 CG PRO B 8 6.163 10.701 7.080 1.00 0.00 C ATOM 1591 CD PRO B 8 5.621 10.080 5.816 1.00 0.00 C ATOM 0 HA PRO B 8 8.292 8.233 6.404 1.00 0.00 H new ATOM 0 HB2 PRO B 8 7.743 10.063 8.379 1.00 0.00 H new ATOM 0 HB3 PRO B 8 8.287 10.622 6.810 1.00 0.00 H new ATOM 0 HG2 PRO B 8 5.493 10.520 7.920 1.00 0.00 H new ATOM 0 HG3 PRO B 8 6.256 11.782 6.973 1.00 0.00 H new ATOM 0 HD2 PRO B 8 4.547 9.907 5.884 1.00 0.00 H new ATOM 0 HD3 PRO B 8 5.786 10.723 4.952 1.00 0.00 H new ATOM 1599 N ASN B 9 5.688 7.143 7.658 1.00 0.00 N ATOM 1600 CA ASN B 9 5.112 6.208 8.615 1.00 0.00 C ATOM 1601 C ASN B 9 4.774 4.879 7.943 1.00 0.00 C ATOM 1602 O ASN B 9 3.674 4.353 8.104 1.00 0.00 O ATOM 1603 CB ASN B 9 3.854 6.806 9.247 1.00 0.00 C ATOM 1604 CG ASN B 9 4.053 8.245 9.685 1.00 0.00 C ATOM 1605 OD1 ASN B 9 3.451 9.174 8.951 1.00 0.00 O flip ATOM 1606 ND2 ASN B 9 4.738 8.517 10.669 1.00 0.00 N flip ATOM 0 H ASN B 9 5.102 7.325 6.844 1.00 0.00 H new ATOM 0 HA ASN B 9 5.851 6.023 9.394 1.00 0.00 H new ATOM 0 HB2 ASN B 9 3.033 6.757 8.531 1.00 0.00 H new ATOM 0 HB3 ASN B 9 3.562 6.204 10.108 1.00 0.00 H new ATOM 0 HD21 ASN B 9 5.182 7.770 11.204 1.00 0.00 H new ATOM 0 HD22 ASN B 9 4.862 9.489 10.951 1.00 0.00 H new ATOM 1613 N ALA B 10 5.715 4.360 7.159 1.00 0.00 N ATOM 1614 CA ALA B 10 5.518 3.097 6.457 1.00 0.00 C ATOM 1615 C ALA B 10 5.265 1.946 7.431 1.00 0.00 C ATOM 1616 O ALA B 10 6.205 1.343 7.951 1.00 0.00 O ATOM 1617 CB ALA B 10 6.721 2.793 5.574 1.00 0.00 C ATOM 0 H ALA B 10 6.622 4.796 6.994 1.00 0.00 H new ATOM 0 HA ALA B 10 4.633 3.198 5.829 1.00 0.00 H new ATOM 0 HB1 ALA B 10 6.562 1.848 5.055 1.00 0.00 H new ATOM 0 HB2 ALA B 10 6.847 3.592 4.843 1.00 0.00 H new ATOM 0 HB3 ALA B 10 7.617 2.722 6.191 1.00 0.00 H new ATOM 1623 N LYS B 11 3.991 1.635 7.662 1.00 0.00 N ATOM 1624 CA LYS B 11 3.613 0.540 8.555 1.00 0.00 C ATOM 1625 C LYS B 11 2.772 -0.492 7.809 1.00 0.00 C ATOM 1626 O LYS B 11 2.354 -0.258 6.680 1.00 0.00 O ATOM 1627 CB LYS B 11 2.831 1.071 9.759 1.00 0.00 C ATOM 1628 CG LYS B 11 3.297 2.436 10.236 1.00 0.00 C ATOM 1629 CD LYS B 11 3.042 2.627 11.722 1.00 0.00 C ATOM 1630 CE LYS B 11 3.809 3.818 12.271 1.00 0.00 C ATOM 1631 NZ LYS B 11 2.919 4.985 12.522 1.00 0.00 N ATOM 0 H LYS B 11 3.202 2.126 7.243 1.00 0.00 H new ATOM 0 HA LYS B 11 4.526 0.063 8.911 1.00 0.00 H new ATOM 0 HB2 LYS B 11 1.774 1.128 9.498 1.00 0.00 H new ATOM 0 HB3 LYS B 11 2.918 0.360 10.580 1.00 0.00 H new ATOM 0 HG2 LYS B 11 4.362 2.549 10.032 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.780 3.214 9.675 1.00 0.00 H new ATOM 0 HD2 LYS B 11 1.975 2.770 11.894 1.00 0.00 H new ATOM 0 HD3 LYS B 11 3.334 1.726 12.261 1.00 0.00 H new ATOM 0 HE2 LYS B 11 4.305 3.534 13.199 1.00 0.00 H new ATOM 0 HE3 LYS B 11 4.590 4.103 11.566 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 3.458 5.866 12.397 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.125 4.967 11.851 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 2.552 4.939 13.494 1.00 0.00 H new ATOM 1645 N GLU B 12 2.525 -1.633 8.445 1.00 0.00 N ATOM 1646 CA GLU B 12 1.726 -2.689 7.828 1.00 0.00 C ATOM 1647 C GLU B 12 0.269 -2.258 7.680 1.00 0.00 C ATOM 1648 O GLU B 12 -0.169 -1.293 8.305 1.00 0.00 O ATOM 1649 CB GLU B 12 1.813 -3.976 8.651 1.00 0.00 C ATOM 1650 CG GLU B 12 2.026 -5.223 7.806 1.00 0.00 C ATOM 1651 CD GLU B 12 2.833 -6.285 8.525 1.00 0.00 C ATOM 1652 OE1 GLU B 12 2.223 -7.127 9.217 1.00 0.00 O ATOM 1653 OE2 GLU B 12 4.075 -6.277 8.393 1.00 0.00 O ATOM 0 H GLU B 12 2.864 -1.850 9.382 1.00 0.00 H new ATOM 0 HA GLU B 12 2.130 -2.878 6.833 1.00 0.00 H new ATOM 0 HB2 GLU B 12 2.631 -3.887 9.365 1.00 0.00 H new ATOM 0 HB3 GLU B 12 0.896 -4.091 9.229 1.00 0.00 H new ATOM 0 HG2 GLU B 12 1.057 -5.636 7.525 1.00 0.00 H new ATOM 0 HG3 GLU B 12 2.535 -4.948 6.882 1.00 0.00 H new ATOM 1660 N PHE B 13 -0.476 -2.980 6.845 1.00 0.00 N ATOM 1661 CA PHE B 13 -1.883 -2.668 6.605 1.00 0.00 C ATOM 1662 C PHE B 13 -2.789 -3.450 7.550 1.00 0.00 C ATOM 1663 O PHE B 13 -2.900 -4.672 7.454 1.00 0.00 O ATOM 1664 CB PHE B 13 -2.249 -2.979 5.145 1.00 0.00 C ATOM 1665 CG PHE B 13 -3.616 -2.508 4.708 1.00 0.00 C ATOM 1666 CD1 PHE B 13 -4.420 -1.735 5.538 1.00 0.00 C ATOM 1667 CD2 PHE B 13 -4.090 -2.837 3.448 1.00 0.00 C ATOM 1668 CE1 PHE B 13 -5.668 -1.312 5.119 1.00 0.00 C ATOM 1669 CE2 PHE B 13 -5.335 -2.414 3.026 1.00 0.00 C ATOM 1670 CZ PHE B 13 -6.124 -1.652 3.862 1.00 0.00 C ATOM 0 H PHE B 13 -0.129 -3.785 6.324 1.00 0.00 H new ATOM 0 HA PHE B 13 -2.033 -1.605 6.795 1.00 0.00 H new ATOM 0 HB2 PHE B 13 -1.501 -2.524 4.495 1.00 0.00 H new ATOM 0 HB3 PHE B 13 -2.189 -4.057 4.994 1.00 0.00 H new ATOM 0 HD1 PHE B 13 -4.066 -1.462 6.521 1.00 0.00 H new ATOM 0 HD2 PHE B 13 -3.477 -3.432 2.787 1.00 0.00 H new ATOM 0 HE1 PHE B 13 -6.285 -0.716 5.775 1.00 0.00 H new ATOM 0 HE2 PHE B 13 -5.691 -2.680 2.042 1.00 0.00 H new ATOM 0 HZ PHE B 13 -7.098 -1.322 3.533 1.00 0.00 H new ATOM 1733 N LYS B 18 -9.756 2.766 9.910 1.00 0.00 N ATOM 1734 CA LYS B 18 -9.159 3.712 8.973 1.00 0.00 C ATOM 1735 C LYS B 18 -7.737 4.071 9.392 1.00 0.00 C ATOM 1736 O LYS B 18 -7.529 4.889 10.287 1.00 0.00 O ATOM 1737 CB LYS B 18 -10.011 4.981 8.875 1.00 0.00 C ATOM 1738 CG LYS B 18 -10.632 5.408 10.195 1.00 0.00 C ATOM 1739 CD LYS B 18 -12.151 5.432 10.113 1.00 0.00 C ATOM 1740 CE LYS B 18 -12.687 6.854 10.113 1.00 0.00 C ATOM 1741 NZ LYS B 18 -12.239 7.618 8.916 1.00 0.00 N ATOM 0 HA LYS B 18 -9.121 3.235 7.994 1.00 0.00 H new ATOM 0 HB2 LYS B 18 -9.392 5.794 8.496 1.00 0.00 H new ATOM 0 HB3 LYS B 18 -10.805 4.818 8.146 1.00 0.00 H new ATOM 0 HG2 LYS B 18 -10.320 4.724 10.984 1.00 0.00 H new ATOM 0 HG3 LYS B 18 -10.265 6.398 10.468 1.00 0.00 H new ATOM 0 HD2 LYS B 18 -12.476 4.920 9.207 1.00 0.00 H new ATOM 0 HD3 LYS B 18 -12.571 4.884 10.957 1.00 0.00 H new ATOM 0 HE2 LYS B 18 -13.776 6.831 10.142 1.00 0.00 H new ATOM 0 HE3 LYS B 18 -12.355 7.367 11.016 1.00 0.00 H new ATOM 0 HZ1 LYS B 18 -12.681 8.560 8.920 1.00 0.00 H new ATOM 0 HZ2 LYS B 18 -11.204 7.721 8.937 1.00 0.00 H new ATOM 0 HZ3 LYS B 18 -12.519 7.108 8.054 1.00 0.00 H new ATOM 1755 N TYR B 19 -6.762 3.452 8.733 1.00 0.00 N ATOM 1756 CA TYR B 19 -5.357 3.699 9.032 1.00 0.00 C ATOM 1757 C TYR B 19 -4.904 5.038 8.461 1.00 0.00 C ATOM 1758 O TYR B 19 -4.965 5.260 7.252 1.00 0.00 O ATOM 1759 CB TYR B 19 -4.494 2.571 8.462 1.00 0.00 C ATOM 1760 CG TYR B 19 -3.249 2.288 9.272 1.00 0.00 C ATOM 1761 CD1 TYR B 19 -3.331 1.978 10.624 1.00 0.00 C ATOM 1762 CD2 TYR B 19 -1.991 2.324 8.683 1.00 0.00 C ATOM 1763 CE1 TYR B 19 -2.195 1.717 11.367 1.00 0.00 C ATOM 1764 CE2 TYR B 19 -0.851 2.063 9.419 1.00 0.00 C ATOM 1765 CZ TYR B 19 -0.958 1.761 10.759 1.00 0.00 C ATOM 1766 OH TYR B 19 0.175 1.500 11.494 1.00 0.00 O ATOM 0 H TYR B 19 -6.921 2.775 7.987 1.00 0.00 H new ATOM 0 HA TYR B 19 -5.240 3.731 10.115 1.00 0.00 H new ATOM 0 HB2 TYR B 19 -5.093 1.662 8.403 1.00 0.00 H new ATOM 0 HB3 TYR B 19 -4.203 2.828 7.443 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -4.299 1.940 11.102 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.903 2.560 7.633 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.276 1.480 12.418 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.119 2.096 8.946 1.00 0.00 H new ATOM 0 HH TYR B 19 0.555 0.641 11.215 1.00 0.00 H new