USER MOD reduce.3.24.130724 H: found=0, std=0, add=631, rem=0, adj=22 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: A 42 LYS NZ :NH3+ -160:sc= -0.0474! (180deg=-0.886!) USER MOD Set 1.2: A 79 HIS : no HE2:sc= 0.526 K(o=0.48,f=-4.1) USER MOD Set 2.1: A 8 THR OG1 : rot 150:sc= 0 USER MOD Set 2.2: A 11 MET CE :methyl -108:sc= -2.9! (180deg=-6.54!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 85:sc= 0.395 USER MOD Single : A 20 GLN :FLIP amide:sc= 0 F(o=-2,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 23 MET CE :methyl -131:sc= -5.16! (180deg=-10.8!) USER MOD Single : A 33 GLN :FLIP amide:sc= 0.498 F(o=-0.0084,f=0.5) USER MOD Single : A 35 MET CE :methyl -167:sc= -3.86 (180deg=-5.04!) USER MOD Single : A 36 HIS : no HD1:sc= -1.84 X(o=-1.8,f=-2.1!) USER MOD Single : A 38 THR OG1 : rot 130:sc= -0.509 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.397 USER MOD Single : A 46 MET CE :methyl -141:sc= -0.84 (180deg=-4.52!) USER MOD Single : A 52 ASN : amide:sc= -0.243 X(o=-0.24,f=-0.15) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 58 MET CE :methyl -141:sc= -5.23! (180deg=-9.26!) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -122:sc= -4.44! (180deg=-8.44!) USER MOD Single : A 77 GLN : amide:sc= -0.242 X(o=-0.24,f=-0.18) USER MOD Single : B 5 ASN : amide:sc= -0.249 K(o=-0.25,f=-2.5!) USER MOD Single : B 7 ASN :FLIP amide:sc= -0.896 F(o=-3.2!,f=-0.9) USER MOD Single : B 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 11 LYS NZ :NH3+ -162:sc= 0.41 (180deg=-0.254) USER MOD Single : B 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 TYR OH : rot 130:sc= -1.06 USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 8 -8.326 -6.363 -5.651 1.00 0.00 N ATOM 95 CA THR A 8 -8.913 -5.341 -4.798 1.00 0.00 C ATOM 96 C THR A 8 -9.895 -4.490 -5.589 1.00 0.00 C ATOM 97 O THR A 8 -10.881 -3.999 -5.041 1.00 0.00 O ATOM 98 CB THR A 8 -7.820 -4.458 -4.187 1.00 0.00 C ATOM 99 OG1 THR A 8 -8.368 -3.589 -3.211 1.00 0.00 O ATOM 100 CG2 THR A 8 -7.092 -3.607 -5.204 1.00 0.00 C ATOM 0 HA THR A 8 -9.451 -5.836 -3.990 1.00 0.00 H new ATOM 0 HB THR A 8 -7.104 -5.151 -3.745 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.694 -3.400 -2.525 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.333 -3.008 -4.701 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.615 -4.251 -5.943 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.803 -2.948 -5.702 1.00 0.00 H new ATOM 108 N ALA A 9 -9.636 -4.339 -6.886 1.00 0.00 N ATOM 109 CA ALA A 9 -10.542 -3.602 -7.755 1.00 0.00 C ATOM 110 C ALA A 9 -11.913 -4.258 -7.731 1.00 0.00 C ATOM 111 O ALA A 9 -12.944 -3.585 -7.761 1.00 0.00 O ATOM 112 CB ALA A 9 -10.000 -3.542 -9.175 1.00 0.00 C ATOM 0 H ALA A 9 -8.811 -4.715 -7.353 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.629 -2.579 -7.390 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.694 -2.987 -9.806 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.031 -3.043 -9.174 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.886 -4.554 -9.564 1.00 0.00 H new ATOM 118 N SER A 10 -11.910 -5.585 -7.637 1.00 0.00 N ATOM 119 CA SER A 10 -13.141 -6.350 -7.547 1.00 0.00 C ATOM 120 C SER A 10 -13.763 -6.170 -6.170 1.00 0.00 C ATOM 121 O SER A 10 -14.985 -6.108 -6.033 1.00 0.00 O ATOM 122 CB SER A 10 -12.873 -7.832 -7.816 1.00 0.00 C ATOM 123 OG SER A 10 -14.053 -8.601 -7.663 1.00 0.00 O ATOM 0 H SER A 10 -11.062 -6.151 -7.621 1.00 0.00 H new ATOM 0 HA SER A 10 -13.836 -5.984 -8.302 1.00 0.00 H new ATOM 0 HB2 SER A 10 -12.483 -7.956 -8.826 1.00 0.00 H new ATOM 0 HB3 SER A 10 -12.107 -8.196 -7.131 1.00 0.00 H new ATOM 0 HG SER A 10 -13.855 -9.544 -7.842 1.00 0.00 H new ATOM 129 N MET A 11 -12.910 -6.036 -5.152 1.00 0.00 N ATOM 130 CA MET A 11 -13.392 -5.807 -3.796 1.00 0.00 C ATOM 131 C MET A 11 -14.110 -4.471 -3.724 1.00 0.00 C ATOM 132 O MET A 11 -15.103 -4.326 -3.016 1.00 0.00 O ATOM 133 CB MET A 11 -12.241 -5.822 -2.789 1.00 0.00 C ATOM 134 CG MET A 11 -11.367 -7.063 -2.870 1.00 0.00 C ATOM 135 SD MET A 11 -10.802 -7.624 -1.252 1.00 0.00 S ATOM 136 CE MET A 11 -9.669 -6.307 -0.811 1.00 0.00 C ATOM 0 H MET A 11 -11.895 -6.082 -5.242 1.00 0.00 H new ATOM 0 HA MET A 11 -14.081 -6.612 -3.542 1.00 0.00 H new ATOM 0 HB2 MET A 11 -11.620 -4.941 -2.949 1.00 0.00 H new ATOM 0 HB3 MET A 11 -12.651 -5.744 -1.782 1.00 0.00 H new ATOM 0 HG2 MET A 11 -11.926 -7.865 -3.353 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.502 -6.853 -3.499 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.644 -6.673 -0.871 1.00 0.00 H new ATOM 0 HE2 MET A 11 -9.797 -5.471 -1.499 1.00 0.00 H new ATOM 0 HE3 MET A 11 -9.876 -5.974 0.206 1.00 0.00 H new ATOM 146 N LEU A 12 -13.604 -3.498 -4.478 1.00 0.00 N ATOM 147 CA LEU A 12 -14.212 -2.177 -4.536 1.00 0.00 C ATOM 148 C LEU A 12 -15.690 -2.299 -4.876 1.00 0.00 C ATOM 149 O LEU A 12 -16.553 -1.828 -4.135 1.00 0.00 O ATOM 150 CB LEU A 12 -13.502 -1.314 -5.583 1.00 0.00 C ATOM 151 CG LEU A 12 -12.440 -0.353 -5.037 1.00 0.00 C ATOM 152 CD1 LEU A 12 -11.456 -1.087 -4.137 1.00 0.00 C ATOM 153 CD2 LEU A 12 -11.706 0.328 -6.183 1.00 0.00 C ATOM 0 H LEU A 12 -12.772 -3.603 -5.058 1.00 0.00 H new ATOM 0 HA LEU A 12 -14.111 -1.700 -3.561 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -13.030 -1.973 -6.312 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -14.252 -0.732 -6.118 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.942 0.409 -4.441 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.712 -0.384 -3.762 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.992 -1.531 -3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.959 -1.872 -4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.955 1.008 -5.781 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.219 -0.426 -6.802 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.418 0.890 -6.788 1.00 0.00 H new ATOM 165 N ALA A 13 -15.971 -2.960 -5.993 1.00 0.00 N ATOM 166 CA ALA A 13 -17.342 -3.192 -6.422 1.00 0.00 C ATOM 167 C ALA A 13 -18.064 -4.113 -5.444 1.00 0.00 C ATOM 168 O ALA A 13 -19.292 -4.094 -5.347 1.00 0.00 O ATOM 169 CB ALA A 13 -17.361 -3.785 -7.823 1.00 0.00 C ATOM 0 H ALA A 13 -15.264 -3.345 -6.619 1.00 0.00 H new ATOM 0 HA ALA A 13 -17.865 -2.236 -6.439 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -18.392 -3.954 -8.133 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -16.882 -3.094 -8.517 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -16.822 -4.732 -7.824 1.00 0.00 H new ATOM 175 N SER A 14 -17.292 -4.927 -4.727 1.00 0.00 N ATOM 176 CA SER A 14 -17.852 -5.871 -3.767 1.00 0.00 C ATOM 177 C SER A 14 -17.717 -5.358 -2.334 1.00 0.00 C ATOM 178 O SER A 14 -17.731 -6.141 -1.384 1.00 0.00 O ATOM 179 CB SER A 14 -17.164 -7.230 -3.901 1.00 0.00 C ATOM 180 OG SER A 14 -17.295 -7.741 -5.216 1.00 0.00 O ATOM 0 H SER A 14 -16.274 -4.950 -4.794 1.00 0.00 H new ATOM 0 HA SER A 14 -18.914 -5.980 -3.988 1.00 0.00 H new ATOM 0 HB2 SER A 14 -16.108 -7.133 -3.649 1.00 0.00 H new ATOM 0 HB3 SER A 14 -17.598 -7.933 -3.190 1.00 0.00 H new ATOM 0 HG SER A 14 -16.583 -7.375 -5.782 1.00 0.00 H new ATOM 186 N ALA A 15 -17.631 -4.040 -2.181 1.00 0.00 N ATOM 187 CA ALA A 15 -17.506 -3.430 -0.863 1.00 0.00 C ATOM 188 C ALA A 15 -18.460 -2.241 -0.719 1.00 0.00 C ATOM 189 O ALA A 15 -18.022 -1.106 -0.520 1.00 0.00 O ATOM 190 CB ALA A 15 -16.071 -2.990 -0.624 1.00 0.00 C ATOM 0 H ALA A 15 -17.646 -3.375 -2.954 1.00 0.00 H new ATOM 0 HA ALA A 15 -17.776 -4.174 -0.113 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -15.989 -2.536 0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.411 -3.855 -0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.782 -2.263 -1.383 1.00 0.00 H new ATOM 241 N GLU A 19 -16.228 -0.112 3.532 1.00 0.00 N ATOM 242 CA GLU A 19 -15.150 -1.077 3.463 1.00 0.00 C ATOM 243 C GLU A 19 -13.866 -0.427 2.963 1.00 0.00 C ATOM 244 O GLU A 19 -12.891 -1.117 2.669 1.00 0.00 O ATOM 245 CB GLU A 19 -15.548 -2.209 2.521 1.00 0.00 C ATOM 246 CG GLU A 19 -16.285 -3.355 3.196 1.00 0.00 C ATOM 247 CD GLU A 19 -15.435 -4.090 4.212 1.00 0.00 C ATOM 248 OE1 GLU A 19 -15.111 -3.494 5.261 1.00 0.00 O ATOM 249 OE2 GLU A 19 -15.102 -5.269 3.965 1.00 0.00 O ATOM 0 HA GLU A 19 -14.969 -1.468 4.464 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -16.178 -1.803 1.730 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.650 -2.601 2.043 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -17.176 -2.966 3.689 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -16.623 -4.059 2.436 1.00 0.00 H new ATOM 256 N GLN A 20 -13.874 0.900 2.864 1.00 0.00 N ATOM 257 CA GLN A 20 -12.713 1.641 2.378 1.00 0.00 C ATOM 258 C GLN A 20 -11.434 1.149 3.043 1.00 0.00 C ATOM 259 O GLN A 20 -10.560 0.581 2.389 1.00 0.00 O ATOM 260 CB GLN A 20 -12.881 3.141 2.639 1.00 0.00 C ATOM 261 CG GLN A 20 -13.687 3.459 3.889 1.00 0.00 C ATOM 262 CD GLN A 20 -13.045 4.542 4.733 1.00 0.00 C ATOM 263 OE1 GLN A 20 -11.922 4.216 5.361 1.00 0.00 O flip ATOM 264 NE2 GLN A 20 -13.552 5.661 4.819 1.00 0.00 N flip ATOM 0 H GLN A 20 -14.672 1.484 3.114 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.639 1.471 1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.895 3.598 2.727 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.368 3.598 1.778 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -14.690 3.774 3.601 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -13.797 2.554 4.487 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -14.416 5.869 4.319 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.107 6.380 5.390 1.00 0.00 H new ATOM 273 N LYS A 21 -11.349 1.341 4.352 1.00 0.00 N ATOM 274 CA LYS A 21 -10.174 0.927 5.110 1.00 0.00 C ATOM 275 C LYS A 21 -9.892 -0.562 4.927 1.00 0.00 C ATOM 276 O LYS A 21 -8.771 -1.016 5.139 1.00 0.00 O ATOM 277 CB LYS A 21 -10.356 1.243 6.599 1.00 0.00 C ATOM 278 CG LYS A 21 -11.808 1.416 7.023 1.00 0.00 C ATOM 279 CD LYS A 21 -12.273 0.272 7.908 1.00 0.00 C ATOM 280 CE LYS A 21 -13.062 -0.760 7.119 1.00 0.00 C ATOM 281 NZ LYS A 21 -14.055 -1.470 7.971 1.00 0.00 N ATOM 0 H LYS A 21 -12.079 1.781 4.912 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.321 1.487 4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.910 0.441 7.187 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.808 2.155 6.836 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.922 2.359 7.557 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.442 1.473 6.138 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.409 -0.205 8.371 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.891 0.664 8.716 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.577 -0.269 6.293 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.376 -1.485 6.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.572 -2.165 7.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.562 -1.960 8.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.726 -0.782 8.369 1.00 0.00 H new ATOM 295 N GLN A 22 -10.918 -1.322 4.563 1.00 0.00 N ATOM 296 CA GLN A 22 -10.764 -2.759 4.349 1.00 0.00 C ATOM 297 C GLN A 22 -10.015 -3.056 3.049 1.00 0.00 C ATOM 298 O GLN A 22 -8.849 -3.453 3.070 1.00 0.00 O ATOM 299 CB GLN A 22 -12.128 -3.453 4.331 1.00 0.00 C ATOM 300 CG GLN A 22 -12.075 -4.887 3.826 1.00 0.00 C ATOM 301 CD GLN A 22 -12.126 -5.905 4.948 1.00 0.00 C ATOM 302 OE1 GLN A 22 -11.559 -5.694 6.020 1.00 0.00 O ATOM 303 NE2 GLN A 22 -12.807 -7.019 4.705 1.00 0.00 N ATOM 0 H GLN A 22 -11.863 -0.970 4.410 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.175 -3.149 5.179 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -12.543 -3.447 5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.810 -2.880 3.702 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -12.909 -5.059 3.146 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.160 -5.032 3.251 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.262 -7.152 3.802 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.875 -7.742 5.422 1.00 0.00 H new ATOM 312 N MET A 23 -10.712 -2.908 1.924 1.00 0.00 N ATOM 313 CA MET A 23 -10.141 -3.235 0.618 1.00 0.00 C ATOM 314 C MET A 23 -9.031 -2.267 0.202 1.00 0.00 C ATOM 315 O MET A 23 -7.866 -2.454 0.556 1.00 0.00 O ATOM 316 CB MET A 23 -11.231 -3.282 -0.470 1.00 0.00 C ATOM 317 CG MET A 23 -12.569 -2.677 -0.063 1.00 0.00 C ATOM 318 SD MET A 23 -12.567 -0.876 -0.128 1.00 0.00 S ATOM 319 CE MET A 23 -13.749 -0.575 -1.439 1.00 0.00 C ATOM 0 H MET A 23 -11.672 -2.564 1.890 1.00 0.00 H new ATOM 0 HA MET A 23 -9.695 -4.224 0.720 1.00 0.00 H new ATOM 0 HB2 MET A 23 -10.865 -2.758 -1.353 1.00 0.00 H new ATOM 0 HB3 MET A 23 -11.391 -4.321 -0.759 1.00 0.00 H new ATOM 0 HG2 MET A 23 -13.351 -3.059 -0.720 1.00 0.00 H new ATOM 0 HG3 MET A 23 -12.816 -3.000 0.948 1.00 0.00 H new ATOM 0 HE1 MET A 23 -13.327 0.131 -2.154 1.00 0.00 H new ATOM 0 HE2 MET A 23 -13.977 -1.513 -1.946 1.00 0.00 H new ATOM 0 HE3 MET A 23 -14.664 -0.160 -1.016 1.00 0.00 H new ATOM 329 N LEU A 24 -9.395 -1.270 -0.600 1.00 0.00 N ATOM 330 CA LEU A 24 -8.432 -0.323 -1.164 1.00 0.00 C ATOM 331 C LEU A 24 -7.692 0.497 -0.116 1.00 0.00 C ATOM 332 O LEU A 24 -6.930 1.399 -0.470 1.00 0.00 O ATOM 333 CB LEU A 24 -9.143 0.636 -2.130 1.00 0.00 C ATOM 334 CG LEU A 24 -10.513 1.174 -1.687 1.00 0.00 C ATOM 335 CD1 LEU A 24 -10.430 1.840 -0.322 1.00 0.00 C ATOM 336 CD2 LEU A 24 -11.050 2.154 -2.718 1.00 0.00 C ATOM 0 H LEU A 24 -10.361 -1.094 -0.877 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.689 -0.927 -1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.486 1.487 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.271 0.125 -3.084 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.197 0.329 -1.607 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.415 2.210 -0.037 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.087 1.115 0.416 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.728 2.673 -0.366 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.021 2.528 -2.393 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.356 2.988 -2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.158 1.649 -3.678 1.00 0.00 H new ATOM 348 N GLY A 25 -7.934 0.240 1.162 1.00 0.00 N ATOM 349 CA GLY A 25 -7.337 1.084 2.171 1.00 0.00 C ATOM 350 C GLY A 25 -7.903 2.471 2.021 1.00 0.00 C ATOM 351 O GLY A 25 -9.115 2.663 2.099 1.00 0.00 O ATOM 0 H GLY A 25 -8.519 -0.519 1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.548 0.693 3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.253 1.102 2.059 1.00 0.00 H new ATOM 355 N GLU A 26 -7.049 3.427 1.715 1.00 0.00 N ATOM 356 CA GLU A 26 -7.527 4.733 1.311 1.00 0.00 C ATOM 357 C GLU A 26 -8.034 4.609 -0.125 1.00 0.00 C ATOM 358 O GLU A 26 -9.234 4.652 -0.394 1.00 0.00 O ATOM 359 CB GLU A 26 -6.413 5.777 1.408 1.00 0.00 C ATOM 360 CG GLU A 26 -6.565 6.715 2.595 1.00 0.00 C ATOM 361 CD GLU A 26 -6.509 5.989 3.924 1.00 0.00 C ATOM 362 OE1 GLU A 26 -5.394 5.819 4.462 1.00 0.00 O ATOM 363 OE2 GLU A 26 -7.579 5.589 4.428 1.00 0.00 O ATOM 0 H GLU A 26 -6.034 3.327 1.738 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.329 5.065 1.971 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.452 5.267 1.478 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.395 6.365 0.490 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.776 7.467 2.563 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.514 7.245 2.515 1.00 0.00 H new ATOM 370 N ARG A 27 -7.079 4.409 -1.023 1.00 0.00 N ATOM 371 CA ARG A 27 -7.331 4.139 -2.434 1.00 0.00 C ATOM 372 C ARG A 27 -6.077 3.498 -3.016 1.00 0.00 C ATOM 373 O ARG A 27 -5.925 3.357 -4.226 1.00 0.00 O ATOM 374 CB ARG A 27 -7.673 5.428 -3.194 1.00 0.00 C ATOM 375 CG ARG A 27 -8.049 5.212 -4.658 1.00 0.00 C ATOM 376 CD ARG A 27 -8.873 3.947 -4.849 1.00 0.00 C ATOM 377 NE ARG A 27 -9.589 3.936 -6.121 1.00 0.00 N ATOM 378 CZ ARG A 27 -8.997 3.800 -7.306 1.00 0.00 C ATOM 379 NH1 ARG A 27 -7.680 3.669 -7.383 1.00 0.00 N ATOM 380 NH2 ARG A 27 -9.724 3.799 -8.415 1.00 0.00 N ATOM 0 H ARG A 27 -6.087 4.430 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.186 3.470 -2.534 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.500 5.926 -2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.818 6.102 -3.146 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.614 6.072 -5.019 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.143 5.150 -5.261 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.217 3.078 -4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.588 3.856 -4.032 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.604 4.039 -6.101 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.117 3.672 -6.533 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.230 3.565 -8.293 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.737 3.902 -8.361 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.270 3.695 -9.322 1.00 0.00 H new ATOM 394 N LEU A 28 -5.167 3.145 -2.113 1.00 0.00 N ATOM 395 CA LEU A 28 -3.846 2.653 -2.474 1.00 0.00 C ATOM 396 C LEU A 28 -3.874 1.394 -3.335 1.00 0.00 C ATOM 397 O LEU A 28 -3.513 1.441 -4.510 1.00 0.00 O ATOM 398 CB LEU A 28 -3.038 2.403 -1.200 1.00 0.00 C ATOM 399 CG LEU A 28 -2.115 3.559 -0.799 1.00 0.00 C ATOM 400 CD1 LEU A 28 -2.461 4.065 0.592 1.00 0.00 C ATOM 401 CD2 LEU A 28 -0.660 3.131 -0.867 1.00 0.00 C ATOM 0 H LEU A 28 -5.328 3.193 -1.107 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.375 3.423 -3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.728 2.204 -0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.437 1.504 -1.336 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.264 4.375 -1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.794 4.885 0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.492 4.417 0.605 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.345 3.256 1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.021 3.966 -0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.494 2.296 -0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.418 2.824 -1.885 1.00 0.00 H new ATOM 413 N PHE A 29 -4.242 0.269 -2.733 1.00 0.00 N ATOM 414 CA PHE A 29 -4.234 -1.022 -3.422 1.00 0.00 C ATOM 415 C PHE A 29 -4.644 -0.919 -4.903 1.00 0.00 C ATOM 416 O PHE A 29 -3.944 -1.443 -5.763 1.00 0.00 O ATOM 417 CB PHE A 29 -5.125 -2.027 -2.687 1.00 0.00 C ATOM 418 CG PHE A 29 -4.463 -3.357 -2.444 1.00 0.00 C ATOM 419 CD1 PHE A 29 -3.834 -4.039 -3.476 1.00 0.00 C ATOM 420 CD2 PHE A 29 -4.473 -3.928 -1.181 1.00 0.00 C ATOM 421 CE1 PHE A 29 -3.227 -5.261 -3.251 1.00 0.00 C ATOM 422 CE2 PHE A 29 -3.868 -5.149 -0.951 1.00 0.00 C ATOM 423 CZ PHE A 29 -3.252 -5.818 -1.989 1.00 0.00 C ATOM 0 H PHE A 29 -4.552 0.222 -1.762 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.203 -1.375 -3.409 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.426 -1.601 -1.730 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.035 -2.184 -3.266 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.818 -3.610 -4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.960 -3.412 -0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.735 -5.778 -4.061 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.877 -5.579 0.040 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.789 -6.778 -1.813 1.00 0.00 H new ATOM 433 N PRO A 30 -5.764 -0.235 -5.235 1.00 0.00 N ATOM 434 CA PRO A 30 -6.244 -0.125 -6.629 1.00 0.00 C ATOM 435 C PRO A 30 -5.259 0.572 -7.570 1.00 0.00 C ATOM 436 O PRO A 30 -5.069 0.136 -8.709 1.00 0.00 O ATOM 437 CB PRO A 30 -7.524 0.704 -6.508 1.00 0.00 C ATOM 438 CG PRO A 30 -7.959 0.526 -5.100 1.00 0.00 C ATOM 439 CD PRO A 30 -6.697 0.405 -4.294 1.00 0.00 C ATOM 0 HA PRO A 30 -6.385 -1.114 -7.065 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.338 1.754 -6.735 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.287 0.357 -7.205 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.557 1.374 -4.765 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.579 -0.364 -4.992 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.334 1.378 -3.964 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.846 -0.199 -3.399 1.00 0.00 H new ATOM 447 N LEU A 31 -4.622 1.644 -7.102 1.00 0.00 N ATOM 448 CA LEU A 31 -3.679 2.377 -7.948 1.00 0.00 C ATOM 449 C LEU A 31 -2.437 1.534 -8.173 1.00 0.00 C ATOM 450 O LEU A 31 -1.977 1.357 -9.305 1.00 0.00 O ATOM 451 CB LEU A 31 -3.285 3.720 -7.315 1.00 0.00 C ATOM 452 CG LEU A 31 -4.222 4.226 -6.222 1.00 0.00 C ATOM 453 CD1 LEU A 31 -3.426 4.752 -5.038 1.00 0.00 C ATOM 454 CD2 LEU A 31 -5.148 5.301 -6.761 1.00 0.00 C ATOM 0 H LEU A 31 -4.737 2.020 -6.161 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.166 2.583 -8.901 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.283 3.625 -6.896 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.232 4.472 -8.102 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.833 3.389 -5.883 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.111 5.109 -4.269 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.808 3.952 -4.631 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.788 5.573 -5.365 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.807 5.647 -5.964 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.557 6.138 -7.132 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.747 4.891 -7.575 1.00 0.00 H new ATOM 466 N ILE A 32 -1.936 0.956 -7.096 1.00 0.00 N ATOM 467 CA ILE A 32 -0.786 0.081 -7.188 1.00 0.00 C ATOM 468 C ILE A 32 -1.202 -1.268 -7.755 1.00 0.00 C ATOM 469 O ILE A 32 -0.361 -2.082 -8.114 1.00 0.00 O ATOM 470 CB ILE A 32 -0.104 -0.127 -5.826 1.00 0.00 C ATOM 471 CG1 ILE A 32 -0.466 1.013 -4.867 1.00 0.00 C ATOM 472 CG2 ILE A 32 1.402 -0.218 -6.011 1.00 0.00 C ATOM 473 CD1 ILE A 32 0.144 0.871 -3.491 1.00 0.00 C ATOM 0 H ILE A 32 -2.306 1.077 -6.153 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.068 0.562 -7.852 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.459 -1.061 -5.390 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.141 1.958 -5.302 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.551 1.063 -4.770 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.879 -0.365 -5.042 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.638 -1.059 -6.664 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.770 0.705 -6.460 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.158 1.715 -2.870 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.201 -0.057 -3.034 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.231 0.852 -3.575 1.00 0.00 H new ATOM 485 N GLN A 33 -2.511 -1.503 -7.824 1.00 0.00 N ATOM 486 CA GLN A 33 -3.024 -2.739 -8.404 1.00 0.00 C ATOM 487 C GLN A 33 -2.612 -2.800 -9.864 1.00 0.00 C ATOM 488 O GLN A 33 -2.210 -3.847 -10.370 1.00 0.00 O ATOM 489 CB GLN A 33 -4.545 -2.822 -8.266 1.00 0.00 C ATOM 490 CG GLN A 33 -5.179 -3.924 -9.100 1.00 0.00 C ATOM 491 CD GLN A 33 -4.784 -5.311 -8.633 1.00 0.00 C ATOM 492 OE1 GLN A 33 -5.672 -5.959 -7.888 1.00 0.00 O flip ATOM 493 NE2 GLN A 33 -3.694 -5.794 -8.936 1.00 0.00 N flip ATOM 0 H GLN A 33 -3.228 -0.860 -7.489 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.604 -3.590 -7.868 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.797 -2.982 -7.218 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.979 -1.865 -8.555 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -6.264 -3.827 -9.059 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.887 -3.799 -10.143 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.042 -5.260 -9.511 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.442 -6.728 -8.613 1.00 0.00 H new ATOM 502 N ALA A 34 -2.659 -1.647 -10.519 1.00 0.00 N ATOM 503 CA ALA A 34 -2.185 -1.540 -11.889 1.00 0.00 C ATOM 504 C ALA A 34 -0.670 -1.706 -11.898 1.00 0.00 C ATOM 505 O ALA A 34 -0.093 -2.262 -12.832 1.00 0.00 O ATOM 506 CB ALA A 34 -2.587 -0.206 -12.498 1.00 0.00 C ATOM 0 H ALA A 34 -3.019 -0.778 -10.125 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.640 -2.324 -12.494 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.221 -0.149 -13.523 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.673 -0.117 -12.495 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.155 0.606 -11.913 1.00 0.00 H new ATOM 512 N MET A 35 -0.048 -1.268 -10.804 1.00 0.00 N ATOM 513 CA MET A 35 1.397 -1.386 -10.628 1.00 0.00 C ATOM 514 C MET A 35 1.725 -2.578 -9.731 1.00 0.00 C ATOM 515 O MET A 35 2.742 -2.590 -9.037 1.00 0.00 O ATOM 516 CB MET A 35 1.950 -0.102 -10.010 1.00 0.00 C ATOM 517 CG MET A 35 1.335 1.151 -10.603 1.00 0.00 C ATOM 518 SD MET A 35 1.917 2.664 -9.818 1.00 0.00 S ATOM 519 CE MET A 35 0.361 3.509 -9.556 1.00 0.00 C ATOM 0 H MET A 35 -0.528 -0.825 -10.021 1.00 0.00 H new ATOM 0 HA MET A 35 1.859 -1.543 -11.603 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.770 -0.115 -8.935 1.00 0.00 H new ATOM 0 HB3 MET A 35 3.030 -0.073 -10.152 1.00 0.00 H new ATOM 0 HG2 MET A 35 1.562 1.191 -11.668 1.00 0.00 H new ATOM 0 HG3 MET A 35 0.250 1.095 -10.510 1.00 0.00 H new ATOM 0 HE1 MET A 35 0.552 4.550 -9.293 1.00 0.00 H new ATOM 0 HE2 MET A 35 -0.233 3.468 -10.469 1.00 0.00 H new ATOM 0 HE3 MET A 35 -0.184 3.025 -8.746 1.00 0.00 H new ATOM 529 N HIS A 36 0.837 -3.572 -9.740 1.00 0.00 N ATOM 530 CA HIS A 36 0.979 -4.751 -8.891 1.00 0.00 C ATOM 531 C HIS A 36 2.209 -5.603 -9.236 1.00 0.00 C ATOM 532 O HIS A 36 2.780 -6.222 -8.336 1.00 0.00 O ATOM 533 CB HIS A 36 -0.297 -5.601 -8.937 1.00 0.00 C ATOM 534 CG HIS A 36 -0.235 -6.769 -9.876 1.00 0.00 C ATOM 535 ND1 HIS A 36 0.426 -7.926 -9.538 1.00 0.00 N ATOM 536 CD2 HIS A 36 -0.772 -6.910 -11.114 1.00 0.00 C ATOM 537 CE1 HIS A 36 0.285 -8.739 -10.571 1.00 0.00 C ATOM 538 NE2 HIS A 36 -0.433 -8.166 -11.548 1.00 0.00 N ATOM 0 H HIS A 36 0.006 -3.582 -10.331 1.00 0.00 H new ATOM 0 HA HIS A 36 1.134 -4.385 -7.876 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -0.509 -5.969 -7.933 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.133 -4.963 -9.226 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -1.353 -6.176 -11.653 1.00 0.00 H new ATOM 0 HE1 HIS A 36 0.695 -9.737 -10.622 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -0.680 -8.585 -12.444 1.00 0.00 H new ATOM 546 N PRO A 37 2.637 -5.680 -10.525 1.00 0.00 N ATOM 547 CA PRO A 37 3.810 -6.471 -10.913 1.00 0.00 C ATOM 548 C PRO A 37 4.921 -6.412 -9.869 1.00 0.00 C ATOM 549 O PRO A 37 5.672 -7.372 -9.690 1.00 0.00 O ATOM 550 CB PRO A 37 4.249 -5.805 -12.212 1.00 0.00 C ATOM 551 CG PRO A 37 2.977 -5.337 -12.834 1.00 0.00 C ATOM 552 CD PRO A 37 2.038 -5.005 -11.699 1.00 0.00 C ATOM 0 HA PRO A 37 3.583 -7.532 -11.014 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.929 -4.974 -12.023 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.775 -6.506 -12.861 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.151 -4.463 -13.461 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.552 -6.109 -13.475 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.964 -3.928 -11.545 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.030 -5.369 -11.896 1.00 0.00 H new ATOM 560 N THR A 38 4.996 -5.288 -9.163 1.00 0.00 N ATOM 561 CA THR A 38 5.972 -5.116 -8.096 1.00 0.00 C ATOM 562 C THR A 38 5.503 -5.834 -6.832 1.00 0.00 C ATOM 563 O THR A 38 5.881 -6.979 -6.585 1.00 0.00 O ATOM 564 CB THR A 38 6.186 -3.629 -7.812 1.00 0.00 C ATOM 565 OG1 THR A 38 6.527 -2.940 -9.002 1.00 0.00 O ATOM 566 CG2 THR A 38 7.271 -3.359 -6.794 1.00 0.00 C ATOM 0 H THR A 38 4.390 -4.481 -9.312 1.00 0.00 H new ATOM 0 HA THR A 38 6.920 -5.551 -8.414 1.00 0.00 H new ATOM 0 HB THR A 38 5.240 -3.273 -7.404 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.954 -2.151 -9.099 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.368 -2.284 -6.642 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.011 -3.837 -5.850 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.217 -3.761 -7.156 1.00 0.00 H new ATOM 574 N LEU A 39 4.668 -5.160 -6.040 1.00 0.00 N ATOM 575 CA LEU A 39 4.138 -5.747 -4.813 1.00 0.00 C ATOM 576 C LEU A 39 3.046 -4.871 -4.203 1.00 0.00 C ATOM 577 O LEU A 39 3.078 -4.578 -3.007 1.00 0.00 O ATOM 578 CB LEU A 39 5.263 -5.955 -3.797 1.00 0.00 C ATOM 579 CG LEU A 39 5.484 -7.406 -3.363 1.00 0.00 C ATOM 580 CD1 LEU A 39 6.844 -7.563 -2.705 1.00 0.00 C ATOM 581 CD2 LEU A 39 4.377 -7.853 -2.419 1.00 0.00 C ATOM 0 H LEU A 39 4.346 -4.210 -6.227 1.00 0.00 H new ATOM 0 HA LEU A 39 3.698 -6.711 -5.069 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.191 -5.574 -4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.048 -5.356 -2.912 1.00 0.00 H new ATOM 0 HG LEU A 39 5.457 -8.040 -4.249 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.984 -8.601 -2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.625 -7.282 -3.412 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.900 -6.919 -1.828 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.549 -8.887 -2.120 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.373 -7.215 -1.535 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.415 -7.777 -2.925 1.00 0.00 H new ATOM 593 N ALA A 40 2.074 -4.471 -5.028 1.00 0.00 N ATOM 594 CA ALA A 40 0.968 -3.615 -4.582 1.00 0.00 C ATOM 595 C ALA A 40 0.497 -3.978 -3.174 1.00 0.00 C ATOM 596 O ALA A 40 0.169 -3.101 -2.373 1.00 0.00 O ATOM 597 CB ALA A 40 -0.194 -3.702 -5.564 1.00 0.00 C ATOM 0 H ALA A 40 2.030 -4.728 -6.014 1.00 0.00 H new ATOM 0 HA ALA A 40 1.338 -2.590 -4.550 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.008 -3.063 -5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.137 -3.373 -6.549 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.543 -4.733 -5.624 1.00 0.00 H new ATOM 603 N GLY A 41 0.479 -5.274 -2.879 1.00 0.00 N ATOM 604 CA GLY A 41 0.034 -5.745 -1.578 1.00 0.00 C ATOM 605 C GLY A 41 0.714 -5.053 -0.411 1.00 0.00 C ATOM 606 O GLY A 41 0.042 -4.524 0.475 1.00 0.00 O ATOM 0 H GLY A 41 0.767 -6.012 -3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.043 -5.598 -1.498 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.216 -6.817 -1.508 1.00 0.00 H new ATOM 610 N LYS A 42 2.041 -5.086 -0.385 1.00 0.00 N ATOM 611 CA LYS A 42 2.789 -4.489 0.719 1.00 0.00 C ATOM 612 C LYS A 42 2.855 -2.970 0.608 1.00 0.00 C ATOM 613 O LYS A 42 2.901 -2.271 1.621 1.00 0.00 O ATOM 614 CB LYS A 42 4.208 -5.067 0.796 1.00 0.00 C ATOM 615 CG LYS A 42 4.962 -4.679 2.063 1.00 0.00 C ATOM 616 CD LYS A 42 4.048 -4.632 3.280 1.00 0.00 C ATOM 617 CE LYS A 42 4.662 -3.817 4.405 1.00 0.00 C ATOM 618 NZ LYS A 42 5.674 -4.598 5.167 1.00 0.00 N ATOM 0 H LYS A 42 2.619 -5.515 -1.108 1.00 0.00 H new ATOM 0 HA LYS A 42 2.252 -4.737 1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.151 -6.154 0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.775 -4.729 -0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.765 -5.394 2.240 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.429 -3.704 1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.087 -4.200 2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.852 -5.646 3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.129 -2.923 3.992 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.876 -3.483 5.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.820 -4.161 6.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.337 -5.574 5.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.573 -4.606 4.644 1.00 0.00 H new ATOM 632 N ILE A 43 2.878 -2.461 -0.619 1.00 0.00 N ATOM 633 CA ILE A 43 2.957 -1.019 -0.838 1.00 0.00 C ATOM 634 C ILE A 43 1.834 -0.290 -0.108 1.00 0.00 C ATOM 635 O ILE A 43 2.090 0.596 0.707 1.00 0.00 O ATOM 636 CB ILE A 43 2.900 -0.651 -2.333 1.00 0.00 C ATOM 637 CG1 ILE A 43 3.551 -1.750 -3.184 1.00 0.00 C ATOM 638 CG2 ILE A 43 3.572 0.698 -2.552 1.00 0.00 C ATOM 639 CD1 ILE A 43 4.133 -1.270 -4.498 1.00 0.00 C ATOM 0 H ILE A 43 2.843 -3.019 -1.472 1.00 0.00 H new ATOM 0 HA ILE A 43 3.921 -0.704 -0.440 1.00 0.00 H new ATOM 0 HB ILE A 43 1.859 -0.571 -2.647 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.343 -2.221 -2.602 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.807 -2.519 -3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.531 0.957 -3.610 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.054 1.461 -1.971 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.612 0.642 -2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.571 -2.113 -5.032 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.344 -0.827 -5.105 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.903 -0.524 -4.304 1.00 0.00 H new ATOM 651 N THR A 44 0.592 -0.672 -0.401 1.00 0.00 N ATOM 652 CA THR A 44 -0.565 -0.058 0.237 1.00 0.00 C ATOM 653 C THR A 44 -0.408 -0.064 1.753 1.00 0.00 C ATOM 654 O THR A 44 -0.642 0.947 2.413 1.00 0.00 O ATOM 655 CB THR A 44 -1.849 -0.793 -0.163 1.00 0.00 C ATOM 656 OG1 THR A 44 -2.988 -0.131 0.358 1.00 0.00 O ATOM 657 CG2 THR A 44 -1.897 -2.227 0.312 1.00 0.00 C ATOM 0 H THR A 44 0.364 -1.403 -1.075 1.00 0.00 H new ATOM 0 HA THR A 44 -0.633 0.976 -0.101 1.00 0.00 H new ATOM 0 HB THR A 44 -1.851 -0.791 -1.253 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.798 -0.614 0.091 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.833 -2.685 -0.007 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.059 -2.780 -0.114 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.833 -2.252 1.400 1.00 0.00 H new ATOM 665 N GLY A 45 0.031 -1.199 2.287 1.00 0.00 N ATOM 666 CA GLY A 45 0.210 -1.337 3.721 1.00 0.00 C ATOM 667 C GLY A 45 0.982 -0.189 4.343 1.00 0.00 C ATOM 668 O GLY A 45 0.422 0.600 5.098 1.00 0.00 O ATOM 0 H GLY A 45 0.268 -2.032 1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.768 -1.408 4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.733 -2.271 3.927 1.00 0.00 H new ATOM 672 N MET A 46 2.270 -0.100 4.031 1.00 0.00 N ATOM 673 CA MET A 46 3.125 0.940 4.599 1.00 0.00 C ATOM 674 C MET A 46 2.564 2.338 4.341 1.00 0.00 C ATOM 675 O MET A 46 2.507 3.167 5.250 1.00 0.00 O ATOM 676 CB MET A 46 4.546 0.834 4.033 1.00 0.00 C ATOM 677 CG MET A 46 4.614 0.221 2.642 1.00 0.00 C ATOM 678 SD MET A 46 5.764 -1.165 2.548 1.00 0.00 S ATOM 679 CE MET A 46 7.334 -0.318 2.698 1.00 0.00 C ATOM 0 H MET A 46 2.746 -0.734 3.389 1.00 0.00 H new ATOM 0 HA MET A 46 3.155 0.784 5.677 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.989 1.829 4.002 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.153 0.236 4.713 1.00 0.00 H new ATOM 0 HG2 MET A 46 3.620 -0.117 2.349 1.00 0.00 H new ATOM 0 HG3 MET A 46 4.914 0.986 1.926 1.00 0.00 H new ATOM 0 HE1 MET A 46 8.062 -0.779 2.030 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.209 0.731 2.429 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.689 -0.389 3.726 1.00 0.00 H new ATOM 689 N LEU A 47 2.156 2.600 3.104 1.00 0.00 N ATOM 690 CA LEU A 47 1.625 3.910 2.740 1.00 0.00 C ATOM 691 C LEU A 47 0.163 4.067 3.156 1.00 0.00 C ATOM 692 O LEU A 47 -0.483 5.054 2.803 1.00 0.00 O ATOM 693 CB LEU A 47 1.759 4.144 1.231 1.00 0.00 C ATOM 694 CG LEU A 47 3.187 4.373 0.715 1.00 0.00 C ATOM 695 CD1 LEU A 47 3.885 5.462 1.515 1.00 0.00 C ATOM 696 CD2 LEU A 47 3.987 3.081 0.754 1.00 0.00 C ATOM 0 H LEU A 47 2.182 1.926 2.339 1.00 0.00 H new ATOM 0 HA LEU A 47 2.212 4.655 3.277 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.338 3.284 0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.152 5.008 0.961 1.00 0.00 H new ATOM 0 HG LEU A 47 3.122 4.704 -0.322 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.895 5.606 1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.327 6.394 1.425 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.935 5.168 2.563 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.995 3.266 0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.038 2.715 1.780 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.502 2.334 0.126 1.00 0.00 H new ATOM 708 N LEU A 48 -0.360 3.101 3.910 1.00 0.00 N ATOM 709 CA LEU A 48 -1.750 3.163 4.360 1.00 0.00 C ATOM 710 C LEU A 48 -1.955 4.327 5.323 1.00 0.00 C ATOM 711 O LEU A 48 -3.085 4.738 5.585 1.00 0.00 O ATOM 712 CB LEU A 48 -2.176 1.843 5.016 1.00 0.00 C ATOM 713 CG LEU A 48 -3.542 1.304 4.579 1.00 0.00 C ATOM 714 CD1 LEU A 48 -4.557 2.426 4.432 1.00 0.00 C ATOM 715 CD2 LEU A 48 -3.411 0.536 3.276 1.00 0.00 C ATOM 0 H LEU A 48 0.151 2.274 4.220 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.378 3.325 3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.420 1.088 4.799 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.188 1.981 6.097 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.901 0.628 5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.516 2.011 4.121 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.676 2.937 5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.209 3.136 3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.389 0.158 2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.025 1.198 2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.726 -0.300 3.414 1.00 0.00 H new ATOM 727 N GLU A 49 -0.853 4.886 5.812 1.00 0.00 N ATOM 728 CA GLU A 49 -0.913 6.024 6.718 1.00 0.00 C ATOM 729 C GLU A 49 -1.175 7.317 5.946 1.00 0.00 C ATOM 730 O GLU A 49 -0.927 8.414 6.449 1.00 0.00 O ATOM 731 CB GLU A 49 0.392 6.137 7.508 1.00 0.00 C ATOM 732 CG GLU A 49 0.674 4.929 8.386 1.00 0.00 C ATOM 733 CD GLU A 49 0.803 5.297 9.851 1.00 0.00 C ATOM 734 OE1 GLU A 49 -0.182 5.807 10.424 1.00 0.00 O ATOM 735 OE2 GLU A 49 1.889 5.077 10.426 1.00 0.00 O ATOM 0 H GLU A 49 0.092 4.568 5.595 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.737 5.867 7.414 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.219 6.271 6.811 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.354 7.030 8.133 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.128 4.201 8.266 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.593 4.448 8.053 1.00 0.00 H new ATOM 742 N ILE A 50 -1.686 7.177 4.724 1.00 0.00 N ATOM 743 CA ILE A 50 -1.982 8.324 3.873 1.00 0.00 C ATOM 744 C ILE A 50 -3.349 8.922 4.215 1.00 0.00 C ATOM 745 O ILE A 50 -4.157 8.293 4.898 1.00 0.00 O ATOM 746 CB ILE A 50 -1.927 7.931 2.376 1.00 0.00 C ATOM 747 CG1 ILE A 50 -1.149 8.977 1.576 1.00 0.00 C ATOM 748 CG2 ILE A 50 -3.325 7.747 1.799 1.00 0.00 C ATOM 749 CD1 ILE A 50 -0.767 8.514 0.185 1.00 0.00 C ATOM 0 H ILE A 50 -1.904 6.275 4.301 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.220 9.080 4.059 1.00 0.00 H new ATOM 0 HB ILE A 50 -1.407 6.976 2.300 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.750 9.883 1.496 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.244 9.242 2.123 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -3.251 7.472 0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.843 6.959 2.345 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.882 8.679 1.892 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.218 9.306 -0.324 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.139 7.626 0.257 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.668 8.276 -0.380 1.00 0.00 H new ATOM 761 N ASP A 51 -3.591 10.147 3.752 1.00 0.00 N ATOM 762 CA ASP A 51 -4.849 10.838 4.024 1.00 0.00 C ATOM 763 C ASP A 51 -6.012 10.222 3.255 1.00 0.00 C ATOM 764 O ASP A 51 -5.821 9.616 2.200 1.00 0.00 O ATOM 765 CB ASP A 51 -4.726 12.313 3.644 1.00 0.00 C ATOM 766 CG ASP A 51 -4.020 13.130 4.708 1.00 0.00 C ATOM 767 OD1 ASP A 51 -3.035 12.626 5.287 1.00 0.00 O ATOM 768 OD2 ASP A 51 -4.451 14.275 4.961 1.00 0.00 O ATOM 0 H ASP A 51 -2.932 10.681 3.186 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.052 10.738 5.090 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.181 12.398 2.704 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.721 12.725 3.474 1.00 0.00 H new ATOM 773 N ASN A 52 -7.224 10.424 3.768 1.00 0.00 N ATOM 774 CA ASN A 52 -8.427 9.946 3.098 1.00 0.00 C ATOM 775 C ASN A 52 -8.907 10.989 2.095 1.00 0.00 C ATOM 776 O ASN A 52 -9.522 10.662 1.082 1.00 0.00 O ATOM 777 CB ASN A 52 -9.531 9.638 4.113 1.00 0.00 C ATOM 778 CG ASN A 52 -9.508 8.193 4.578 1.00 0.00 C ATOM 779 OD1 ASN A 52 -8.809 7.847 5.530 1.00 0.00 O ATOM 780 ND2 ASN A 52 -10.279 7.339 3.910 1.00 0.00 N ATOM 0 H ASN A 52 -7.397 10.915 4.645 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.187 9.023 2.569 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -9.421 10.295 4.975 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -10.501 9.857 3.667 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -10.306 6.356 4.182 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -10.843 7.667 3.126 1.00 0.00 H new ATOM 787 N SER A 53 -8.605 12.252 2.377 1.00 0.00 N ATOM 788 CA SER A 53 -8.948 13.334 1.465 1.00 0.00 C ATOM 789 C SER A 53 -8.011 13.303 0.265 1.00 0.00 C ATOM 790 O SER A 53 -8.395 13.646 -0.855 1.00 0.00 O ATOM 791 CB SER A 53 -8.852 14.687 2.174 1.00 0.00 C ATOM 792 OG SER A 53 -10.090 15.044 2.764 1.00 0.00 O ATOM 0 H SER A 53 -8.125 12.550 3.227 1.00 0.00 H new ATOM 0 HA SER A 53 -9.975 13.198 1.126 1.00 0.00 H new ATOM 0 HB2 SER A 53 -8.079 14.645 2.941 1.00 0.00 H new ATOM 0 HB3 SER A 53 -8.551 15.454 1.461 1.00 0.00 H new ATOM 0 HG SER A 53 -10.001 15.911 3.212 1.00 0.00 H new ATOM 798 N GLU A 54 -6.787 12.847 0.510 1.00 0.00 N ATOM 799 CA GLU A 54 -5.785 12.735 -0.538 1.00 0.00 C ATOM 800 C GLU A 54 -6.083 11.534 -1.429 1.00 0.00 C ATOM 801 O GLU A 54 -5.794 11.549 -2.625 1.00 0.00 O ATOM 802 CB GLU A 54 -4.383 12.613 0.076 1.00 0.00 C ATOM 803 CG GLU A 54 -3.923 11.179 0.298 1.00 0.00 C ATOM 804 CD GLU A 54 -3.205 10.605 -0.907 1.00 0.00 C ATOM 805 OE1 GLU A 54 -2.495 11.369 -1.594 1.00 0.00 O ATOM 806 OE2 GLU A 54 -3.364 9.394 -1.172 1.00 0.00 O ATOM 0 H GLU A 54 -6.466 12.548 1.431 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.818 13.636 -1.150 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.668 13.116 -0.575 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.369 13.139 1.030 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -3.260 11.144 1.162 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.786 10.556 0.533 1.00 0.00 H new ATOM 813 N LEU A 55 -6.678 10.500 -0.839 1.00 0.00 N ATOM 814 CA LEU A 55 -7.021 9.293 -1.575 1.00 0.00 C ATOM 815 C LEU A 55 -7.968 9.622 -2.724 1.00 0.00 C ATOM 816 O LEU A 55 -7.764 9.185 -3.857 1.00 0.00 O ATOM 817 CB LEU A 55 -7.638 8.253 -0.625 1.00 0.00 C ATOM 818 CG LEU A 55 -9.167 8.276 -0.476 1.00 0.00 C ATOM 819 CD1 LEU A 55 -9.840 7.497 -1.596 1.00 0.00 C ATOM 820 CD2 LEU A 55 -9.575 7.709 0.875 1.00 0.00 C ATOM 0 H LEU A 55 -6.932 10.477 0.149 1.00 0.00 H new ATOM 0 HA LEU A 55 -6.113 8.867 -2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -7.345 7.261 -0.969 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.198 8.391 0.363 1.00 0.00 H new ATOM 0 HG LEU A 55 -9.495 9.314 -0.539 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -10.921 7.531 -1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.578 7.941 -2.556 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.504 6.460 -1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -10.661 7.732 0.966 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -9.225 6.680 0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.132 8.308 1.670 1.00 0.00 H new ATOM 832 N LEU A 56 -8.981 10.422 -2.424 1.00 0.00 N ATOM 833 CA LEU A 56 -9.959 10.832 -3.423 1.00 0.00 C ATOM 834 C LEU A 56 -9.280 11.560 -4.580 1.00 0.00 C ATOM 835 O LEU A 56 -9.574 11.300 -5.747 1.00 0.00 O ATOM 836 CB LEU A 56 -11.021 11.733 -2.787 1.00 0.00 C ATOM 837 CG LEU A 56 -11.993 12.390 -3.771 1.00 0.00 C ATOM 838 CD1 LEU A 56 -12.911 11.347 -4.392 1.00 0.00 C ATOM 839 CD2 LEU A 56 -12.805 13.470 -3.075 1.00 0.00 C ATOM 0 H LEU A 56 -9.148 10.802 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 56 -10.442 9.937 -3.815 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -11.595 11.142 -2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.518 12.516 -2.220 1.00 0.00 H new ATOM 0 HG LEU A 56 -11.414 12.855 -4.569 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -13.595 11.832 -5.088 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -12.313 10.608 -4.926 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -13.483 10.852 -3.607 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -13.491 13.927 -3.789 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -13.374 13.027 -2.257 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.133 14.232 -2.679 1.00 0.00 H new ATOM 851 N HIS A 57 -8.361 12.463 -4.248 1.00 0.00 N ATOM 852 CA HIS A 57 -7.639 13.225 -5.263 1.00 0.00 C ATOM 853 C HIS A 57 -6.760 12.312 -6.115 1.00 0.00 C ATOM 854 O HIS A 57 -6.647 12.501 -7.326 1.00 0.00 O ATOM 855 CB HIS A 57 -6.787 14.312 -4.605 1.00 0.00 C ATOM 856 CG HIS A 57 -7.487 15.631 -4.488 1.00 0.00 C ATOM 857 ND1 HIS A 57 -7.903 16.115 -3.269 1.00 0.00 N ATOM 858 CD2 HIS A 57 -7.823 16.518 -5.456 1.00 0.00 C ATOM 859 CE1 HIS A 57 -8.476 17.279 -3.519 1.00 0.00 C ATOM 860 NE2 HIS A 57 -8.451 17.564 -4.829 1.00 0.00 N ATOM 0 H HIS A 57 -8.099 12.684 -3.287 1.00 0.00 H new ATOM 0 HA HIS A 57 -8.374 13.696 -5.916 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -6.490 13.978 -3.611 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -5.872 14.445 -5.183 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -7.633 16.420 -6.515 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -8.909 17.919 -2.765 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -8.828 18.400 -5.275 1.00 0.00 H new ATOM 868 N MET A 58 -6.141 11.323 -5.476 1.00 0.00 N ATOM 869 CA MET A 58 -5.292 10.366 -6.182 1.00 0.00 C ATOM 870 C MET A 58 -6.106 9.614 -7.227 1.00 0.00 C ATOM 871 O MET A 58 -5.630 9.343 -8.330 1.00 0.00 O ATOM 872 CB MET A 58 -4.671 9.377 -5.192 1.00 0.00 C ATOM 873 CG MET A 58 -3.610 9.981 -4.279 1.00 0.00 C ATOM 874 SD MET A 58 -3.488 11.780 -4.406 1.00 0.00 S ATOM 875 CE MET A 58 -2.132 11.952 -5.563 1.00 0.00 C ATOM 0 H MET A 58 -6.211 11.163 -4.471 1.00 0.00 H new ATOM 0 HA MET A 58 -4.492 10.912 -6.682 1.00 0.00 H new ATOM 0 HB2 MET A 58 -5.464 8.952 -4.576 1.00 0.00 H new ATOM 0 HB3 MET A 58 -4.226 8.554 -5.751 1.00 0.00 H new ATOM 0 HG2 MET A 58 -3.835 9.712 -3.247 1.00 0.00 H new ATOM 0 HG3 MET A 58 -2.642 9.541 -4.520 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.501 12.788 -5.262 1.00 0.00 H new ATOM 0 HE2 MET A 58 -1.542 11.036 -5.571 1.00 0.00 H new ATOM 0 HE3 MET A 58 -2.527 12.137 -6.562 1.00 0.00 H new ATOM 885 N LEU A 59 -7.345 9.302 -6.874 1.00 0.00 N ATOM 886 CA LEU A 59 -8.248 8.606 -7.778 1.00 0.00 C ATOM 887 C LEU A 59 -8.653 9.517 -8.930 1.00 0.00 C ATOM 888 O LEU A 59 -9.090 9.051 -9.982 1.00 0.00 O ATOM 889 CB LEU A 59 -9.489 8.137 -7.011 1.00 0.00 C ATOM 890 CG LEU A 59 -10.545 7.405 -7.844 1.00 0.00 C ATOM 891 CD1 LEU A 59 -11.170 6.279 -7.034 1.00 0.00 C ATOM 892 CD2 LEU A 59 -11.617 8.375 -8.322 1.00 0.00 C ATOM 0 H LEU A 59 -7.749 9.521 -5.963 1.00 0.00 H new ATOM 0 HA LEU A 59 -7.735 7.737 -8.190 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -9.168 7.478 -6.204 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -9.956 9.005 -6.546 1.00 0.00 H new ATOM 0 HG LEU A 59 -10.057 6.975 -8.719 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.919 5.768 -7.639 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.396 5.570 -6.739 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -11.643 6.691 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -12.358 7.836 -8.912 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -12.103 8.834 -7.461 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -11.159 9.150 -8.936 1.00 0.00 H new ATOM 904 N GLU A 60 -8.500 10.821 -8.723 1.00 0.00 N ATOM 905 CA GLU A 60 -8.863 11.800 -9.739 1.00 0.00 C ATOM 906 C GLU A 60 -7.626 12.416 -10.391 1.00 0.00 C ATOM 907 O GLU A 60 -7.742 13.249 -11.291 1.00 0.00 O ATOM 908 CB GLU A 60 -9.745 12.895 -9.124 1.00 0.00 C ATOM 909 CG GLU A 60 -8.969 14.085 -8.578 1.00 0.00 C ATOM 910 CD GLU A 60 -9.875 15.150 -7.991 1.00 0.00 C ATOM 911 OE1 GLU A 60 -10.627 14.834 -7.046 1.00 0.00 O ATOM 912 OE2 GLU A 60 -9.834 16.299 -8.480 1.00 0.00 O ATOM 0 H GLU A 60 -8.128 11.223 -7.862 1.00 0.00 H new ATOM 0 HA GLU A 60 -9.424 11.284 -10.518 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -10.447 13.248 -9.880 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.337 12.460 -8.318 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.274 13.741 -7.812 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.371 14.522 -9.377 1.00 0.00 H new ATOM 919 N SER A 61 -6.446 12.008 -9.933 1.00 0.00 N ATOM 920 CA SER A 61 -5.197 12.534 -10.473 1.00 0.00 C ATOM 921 C SER A 61 -4.310 11.413 -11.005 1.00 0.00 C ATOM 922 O SER A 61 -3.355 11.008 -10.348 1.00 0.00 O ATOM 923 CB SER A 61 -4.441 13.321 -9.397 1.00 0.00 C ATOM 924 OG SER A 61 -4.972 14.626 -9.248 1.00 0.00 O ATOM 0 H SER A 61 -6.329 11.317 -9.192 1.00 0.00 H new ATOM 0 HA SER A 61 -5.447 13.199 -11.300 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.500 12.791 -8.446 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.386 13.383 -9.662 1.00 0.00 H new ATOM 0 HG SER A 61 -4.472 15.105 -8.554 1.00 0.00 H new ATOM 930 N PRO A 62 -4.600 10.902 -12.213 1.00 0.00 N ATOM 931 CA PRO A 62 -3.804 9.832 -12.821 1.00 0.00 C ATOM 932 C PRO A 62 -2.327 10.205 -12.922 1.00 0.00 C ATOM 933 O PRO A 62 -1.451 9.347 -12.826 1.00 0.00 O ATOM 934 CB PRO A 62 -4.413 9.677 -14.217 1.00 0.00 C ATOM 935 CG PRO A 62 -5.797 10.215 -14.092 1.00 0.00 C ATOM 936 CD PRO A 62 -5.718 11.322 -13.078 1.00 0.00 C ATOM 0 HA PRO A 62 -3.832 8.916 -12.230 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.840 10.229 -14.962 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -4.421 8.633 -14.531 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -6.159 10.588 -15.050 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -6.490 9.438 -13.769 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -5.524 12.286 -13.548 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -6.647 11.422 -12.517 1.00 0.00 H new ATOM 944 N GLU A 63 -2.063 11.492 -13.132 1.00 0.00 N ATOM 945 CA GLU A 63 -0.696 11.987 -13.263 1.00 0.00 C ATOM 946 C GLU A 63 -0.009 12.123 -11.906 1.00 0.00 C ATOM 947 O GLU A 63 1.120 11.668 -11.726 1.00 0.00 O ATOM 948 CB GLU A 63 -0.693 13.340 -13.978 1.00 0.00 C ATOM 949 CG GLU A 63 -1.054 13.252 -15.452 1.00 0.00 C ATOM 950 CD GLU A 63 -0.765 14.538 -16.200 1.00 0.00 C ATOM 951 OE1 GLU A 63 0.407 14.969 -16.211 1.00 0.00 O ATOM 952 OE2 GLU A 63 -1.712 15.116 -16.776 1.00 0.00 O ATOM 0 H GLU A 63 -2.780 12.213 -13.215 1.00 0.00 H new ATOM 0 HA GLU A 63 -0.139 11.258 -13.851 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.397 14.006 -13.480 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.295 13.790 -13.881 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -0.496 12.436 -15.911 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.112 13.009 -15.549 1.00 0.00 H new ATOM 959 N SER A 64 -0.678 12.788 -10.968 1.00 0.00 N ATOM 960 CA SER A 64 -0.109 13.027 -9.645 1.00 0.00 C ATOM 961 C SER A 64 -0.026 11.741 -8.831 1.00 0.00 C ATOM 962 O SER A 64 1.024 11.406 -8.283 1.00 0.00 O ATOM 963 CB SER A 64 -0.948 14.061 -8.892 1.00 0.00 C ATOM 964 OG SER A 64 -1.007 15.285 -9.603 1.00 0.00 O ATOM 0 H SER A 64 -1.614 13.171 -11.099 1.00 0.00 H new ATOM 0 HA SER A 64 0.903 13.407 -9.783 1.00 0.00 H new ATOM 0 HB2 SER A 64 -1.956 13.676 -8.741 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.520 14.231 -7.904 1.00 0.00 H new ATOM 0 HG SER A 64 -1.550 15.929 -9.102 1.00 0.00 H new ATOM 970 N LEU A 65 -1.143 11.034 -8.753 1.00 0.00 N ATOM 971 CA LEU A 65 -1.227 9.797 -7.987 1.00 0.00 C ATOM 972 C LEU A 65 -0.204 8.775 -8.472 1.00 0.00 C ATOM 973 O LEU A 65 0.635 8.321 -7.694 1.00 0.00 O ATOM 974 CB LEU A 65 -2.660 9.245 -8.074 1.00 0.00 C ATOM 975 CG LEU A 65 -2.884 7.758 -7.741 1.00 0.00 C ATOM 976 CD1 LEU A 65 -2.796 6.915 -9.000 1.00 0.00 C ATOM 977 CD2 LEU A 65 -1.932 7.245 -6.672 1.00 0.00 C ATOM 0 H LEU A 65 -2.013 11.298 -9.215 1.00 0.00 H new ATOM 0 HA LEU A 65 -0.991 10.006 -6.943 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -3.286 9.835 -7.405 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -3.024 9.419 -9.087 1.00 0.00 H new ATOM 0 HG LEU A 65 -3.888 7.670 -7.326 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.956 5.867 -8.748 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.558 7.239 -9.709 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -1.810 7.033 -9.449 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.136 6.192 -6.478 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.904 7.358 -7.016 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.073 7.817 -5.755 1.00 0.00 H new ATOM 989 N ARG A 66 -0.281 8.396 -9.742 1.00 0.00 N ATOM 990 CA ARG A 66 0.635 7.398 -10.277 1.00 0.00 C ATOM 991 C ARG A 66 2.084 7.782 -9.988 1.00 0.00 C ATOM 992 O ARG A 66 2.938 6.916 -9.803 1.00 0.00 O ATOM 993 CB ARG A 66 0.426 7.214 -11.779 1.00 0.00 C ATOM 994 CG ARG A 66 0.519 5.763 -12.224 1.00 0.00 C ATOM 995 CD ARG A 66 1.489 5.594 -13.382 1.00 0.00 C ATOM 996 NE ARG A 66 0.804 5.224 -14.618 1.00 0.00 N ATOM 997 CZ ARG A 66 1.425 5.037 -15.780 1.00 0.00 C ATOM 998 NH1 ARG A 66 2.741 5.186 -15.865 1.00 0.00 N ATOM 999 NH2 ARG A 66 0.731 4.702 -16.859 1.00 0.00 N ATOM 0 H ARG A 66 -0.959 8.759 -10.412 1.00 0.00 H new ATOM 0 HA ARG A 66 0.422 6.451 -9.782 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -0.552 7.610 -12.054 1.00 0.00 H new ATOM 0 HB3 ARG A 66 1.170 7.801 -12.317 1.00 0.00 H new ATOM 0 HG2 ARG A 66 0.841 5.145 -11.386 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -0.468 5.409 -12.521 1.00 0.00 H new ATOM 0 HD2 ARG A 66 2.037 6.524 -13.535 1.00 0.00 H new ATOM 0 HD3 ARG A 66 2.224 4.829 -13.131 1.00 0.00 H new ATOM 0 HE ARG A 66 -0.208 5.102 -14.589 1.00 0.00 H new ATOM 0 HH11 ARG A 66 3.279 5.445 -15.038 1.00 0.00 H new ATOM 0 HH12 ARG A 66 3.214 5.042 -16.757 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -0.281 4.587 -16.799 1.00 0.00 H new ATOM 0 HH22 ARG A 66 1.209 4.559 -17.749 1.00 0.00 H new ATOM 1013 N SER A 67 2.344 9.084 -9.922 1.00 0.00 N ATOM 1014 CA SER A 67 3.679 9.582 -9.610 1.00 0.00 C ATOM 1015 C SER A 67 4.024 9.283 -8.155 1.00 0.00 C ATOM 1016 O SER A 67 5.156 8.917 -7.831 1.00 0.00 O ATOM 1017 CB SER A 67 3.761 11.086 -9.870 1.00 0.00 C ATOM 1018 OG SER A 67 5.041 11.453 -10.356 1.00 0.00 O ATOM 0 H SER A 67 1.648 9.813 -10.080 1.00 0.00 H new ATOM 0 HA SER A 67 4.398 9.077 -10.255 1.00 0.00 H new ATOM 0 HB2 SER A 67 2.998 11.375 -10.593 1.00 0.00 H new ATOM 0 HB3 SER A 67 3.549 11.629 -8.949 1.00 0.00 H new ATOM 0 HG SER A 67 5.066 12.420 -10.516 1.00 0.00 H new ATOM 1024 N LYS A 68 3.026 9.413 -7.285 1.00 0.00 N ATOM 1025 CA LYS A 68 3.204 9.132 -5.867 1.00 0.00 C ATOM 1026 C LYS A 68 3.493 7.657 -5.655 1.00 0.00 C ATOM 1027 O LYS A 68 4.535 7.284 -5.116 1.00 0.00 O ATOM 1028 CB LYS A 68 1.947 9.512 -5.084 1.00 0.00 C ATOM 1029 CG LYS A 68 2.030 10.877 -4.416 1.00 0.00 C ATOM 1030 CD LYS A 68 0.695 11.296 -3.819 1.00 0.00 C ATOM 1031 CE LYS A 68 0.182 10.287 -2.807 1.00 0.00 C ATOM 1032 NZ LYS A 68 0.182 10.850 -1.429 1.00 0.00 N ATOM 0 H LYS A 68 2.085 9.712 -7.540 1.00 0.00 H new ATOM 0 HA LYS A 68 4.046 9.724 -5.508 1.00 0.00 H new ATOM 0 HB2 LYS A 68 1.092 9.500 -5.759 1.00 0.00 H new ATOM 0 HB3 LYS A 68 1.762 8.755 -4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.787 10.853 -3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.351 11.620 -5.146 1.00 0.00 H new ATOM 0 HD2 LYS A 68 0.802 12.269 -3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.038 11.414 -4.617 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.829 9.981 -3.076 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.804 9.392 -2.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.768 10.254 -0.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.569 11.815 -1.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.792 10.875 -1.064 1.00 0.00 H new ATOM 1046 N VAL A 69 2.560 6.820 -6.093 1.00 0.00 N ATOM 1047 CA VAL A 69 2.705 5.383 -5.958 1.00 0.00 C ATOM 1048 C VAL A 69 3.927 4.892 -6.728 1.00 0.00 C ATOM 1049 O VAL A 69 4.482 3.837 -6.423 1.00 0.00 O ATOM 1050 CB VAL A 69 1.440 4.643 -6.433 1.00 0.00 C ATOM 1051 CG1 VAL A 69 1.683 3.146 -6.547 1.00 0.00 C ATOM 1052 CG2 VAL A 69 0.290 4.923 -5.481 1.00 0.00 C ATOM 0 H VAL A 69 1.695 7.116 -6.545 1.00 0.00 H new ATOM 0 HA VAL A 69 2.845 5.163 -4.900 1.00 0.00 H new ATOM 0 HB VAL A 69 1.182 5.012 -7.426 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.771 2.654 -6.884 1.00 0.00 H new ATOM 0 HG12 VAL A 69 2.482 2.961 -7.265 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.971 2.749 -5.574 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.601 4.397 -5.823 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.554 4.579 -4.481 1.00 0.00 H new ATOM 0 HG23 VAL A 69 0.091 5.994 -5.455 1.00 0.00 H new ATOM 1062 N ASP A 70 4.370 5.682 -7.704 1.00 0.00 N ATOM 1063 CA ASP A 70 5.571 5.344 -8.457 1.00 0.00 C ATOM 1064 C ASP A 70 6.725 5.131 -7.489 1.00 0.00 C ATOM 1065 O ASP A 70 7.405 4.102 -7.523 1.00 0.00 O ATOM 1066 CB ASP A 70 5.915 6.453 -9.453 1.00 0.00 C ATOM 1067 CG ASP A 70 7.272 6.252 -10.099 1.00 0.00 C ATOM 1068 OD1 ASP A 70 7.456 5.225 -10.785 1.00 0.00 O ATOM 1069 OD2 ASP A 70 8.149 7.122 -9.919 1.00 0.00 O ATOM 0 H ASP A 70 3.919 6.552 -7.988 1.00 0.00 H new ATOM 0 HA ASP A 70 5.392 4.428 -9.020 1.00 0.00 H new ATOM 0 HB2 ASP A 70 5.149 6.492 -10.228 1.00 0.00 H new ATOM 0 HB3 ASP A 70 5.899 7.415 -8.941 1.00 0.00 H new ATOM 1074 N GLU A 71 6.901 6.087 -6.581 1.00 0.00 N ATOM 1075 CA GLU A 71 7.926 5.975 -5.554 1.00 0.00 C ATOM 1076 C GLU A 71 7.555 4.871 -4.575 1.00 0.00 C ATOM 1077 O GLU A 71 8.424 4.210 -4.009 1.00 0.00 O ATOM 1078 CB GLU A 71 8.095 7.299 -4.809 1.00 0.00 C ATOM 1079 CG GLU A 71 9.398 7.390 -4.033 1.00 0.00 C ATOM 1080 CD GLU A 71 10.377 8.371 -4.647 1.00 0.00 C ATOM 1081 OE1 GLU A 71 10.136 9.593 -4.546 1.00 0.00 O ATOM 1082 OE2 GLU A 71 11.385 7.918 -5.228 1.00 0.00 O ATOM 0 H GLU A 71 6.349 6.943 -6.537 1.00 0.00 H new ATOM 0 HA GLU A 71 8.873 5.729 -6.035 1.00 0.00 H new ATOM 0 HB2 GLU A 71 8.049 8.119 -5.525 1.00 0.00 H new ATOM 0 HB3 GLU A 71 7.260 7.430 -4.120 1.00 0.00 H new ATOM 0 HG2 GLU A 71 9.185 7.690 -3.007 1.00 0.00 H new ATOM 0 HG3 GLU A 71 9.859 6.403 -3.988 1.00 0.00 H new ATOM 1089 N ALA A 72 6.252 4.670 -4.395 1.00 0.00 N ATOM 1090 CA ALA A 72 5.750 3.617 -3.522 1.00 0.00 C ATOM 1091 C ALA A 72 6.277 2.262 -3.979 1.00 0.00 C ATOM 1092 O ALA A 72 6.687 1.433 -3.164 1.00 0.00 O ATOM 1093 CB ALA A 72 4.232 3.635 -3.499 1.00 0.00 C ATOM 0 H ALA A 72 5.524 5.225 -4.845 1.00 0.00 H new ATOM 0 HA ALA A 72 6.105 3.794 -2.507 1.00 0.00 H new ATOM 0 HB1 ALA A 72 3.869 2.844 -2.843 1.00 0.00 H new ATOM 0 HB2 ALA A 72 3.885 4.600 -3.130 1.00 0.00 H new ATOM 0 HB3 ALA A 72 3.851 3.474 -4.507 1.00 0.00 H new ATOM 1099 N VAL A 73 6.305 2.064 -5.292 1.00 0.00 N ATOM 1100 CA VAL A 73 6.849 0.843 -5.868 1.00 0.00 C ATOM 1101 C VAL A 73 8.326 0.726 -5.512 1.00 0.00 C ATOM 1102 O VAL A 73 8.853 -0.373 -5.333 1.00 0.00 O ATOM 1103 CB VAL A 73 6.678 0.822 -7.404 1.00 0.00 C ATOM 1104 CG1 VAL A 73 7.550 -0.252 -8.038 1.00 0.00 C ATOM 1105 CG2 VAL A 73 5.215 0.620 -7.778 1.00 0.00 C ATOM 0 H VAL A 73 5.957 2.735 -5.977 1.00 0.00 H new ATOM 0 HA VAL A 73 6.300 -0.004 -5.456 1.00 0.00 H new ATOM 0 HB VAL A 73 7.002 1.788 -7.792 1.00 0.00 H new ATOM 0 HG11 VAL A 73 7.409 -0.244 -9.119 1.00 0.00 H new ATOM 0 HG12 VAL A 73 8.597 -0.054 -7.807 1.00 0.00 H new ATOM 0 HG13 VAL A 73 7.269 -1.228 -7.643 1.00 0.00 H new ATOM 0 HG21 VAL A 73 5.115 0.608 -8.863 1.00 0.00 H new ATOM 0 HG22 VAL A 73 4.863 -0.328 -7.371 1.00 0.00 H new ATOM 0 HG23 VAL A 73 4.619 1.435 -7.368 1.00 0.00 H new ATOM 1115 N ALA A 74 8.979 1.878 -5.377 1.00 0.00 N ATOM 1116 CA ALA A 74 10.394 1.922 -5.035 1.00 0.00 C ATOM 1117 C ALA A 74 10.628 1.558 -3.572 1.00 0.00 C ATOM 1118 O ALA A 74 11.619 0.905 -3.242 1.00 0.00 O ATOM 1119 CB ALA A 74 10.970 3.298 -5.337 1.00 0.00 C ATOM 0 H ALA A 74 8.547 2.794 -5.500 1.00 0.00 H new ATOM 0 HA ALA A 74 10.907 1.181 -5.648 1.00 0.00 H new ATOM 0 HB1 ALA A 74 12.028 3.315 -5.076 1.00 0.00 H new ATOM 0 HB2 ALA A 74 10.855 3.516 -6.399 1.00 0.00 H new ATOM 0 HB3 ALA A 74 10.440 4.050 -4.753 1.00 0.00 H new ATOM 1125 N VAL A 75 9.722 1.986 -2.695 1.00 0.00 N ATOM 1126 CA VAL A 75 9.849 1.688 -1.269 1.00 0.00 C ATOM 1127 C VAL A 75 9.885 0.176 -1.048 1.00 0.00 C ATOM 1128 O VAL A 75 10.501 -0.311 -0.100 1.00 0.00 O ATOM 1129 CB VAL A 75 8.711 2.327 -0.431 1.00 0.00 C ATOM 1130 CG1 VAL A 75 8.230 3.619 -1.069 1.00 0.00 C ATOM 1131 CG2 VAL A 75 7.546 1.366 -0.241 1.00 0.00 C ATOM 0 H VAL A 75 8.899 2.535 -2.943 1.00 0.00 H new ATOM 0 HA VAL A 75 10.786 2.127 -0.928 1.00 0.00 H new ATOM 0 HB VAL A 75 9.121 2.554 0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 75 7.432 4.049 -0.464 1.00 0.00 H new ATOM 0 HG12 VAL A 75 9.058 4.325 -1.131 1.00 0.00 H new ATOM 0 HG13 VAL A 75 7.854 3.412 -2.071 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.769 1.849 0.351 1.00 0.00 H new ATOM 0 HG22 VAL A 75 7.141 1.088 -1.214 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.893 0.472 0.277 1.00 0.00 H new ATOM 1141 N LEU A 76 9.247 -0.558 -1.956 1.00 0.00 N ATOM 1142 CA LEU A 76 9.217 -2.016 -1.889 1.00 0.00 C ATOM 1143 C LEU A 76 10.576 -2.601 -2.227 1.00 0.00 C ATOM 1144 O LEU A 76 11.130 -3.397 -1.470 1.00 0.00 O ATOM 1145 CB LEU A 76 8.174 -2.566 -2.860 1.00 0.00 C ATOM 1146 CG LEU A 76 6.749 -2.626 -2.315 1.00 0.00 C ATOM 1147 CD1 LEU A 76 6.595 -3.793 -1.354 1.00 0.00 C ATOM 1148 CD2 LEU A 76 6.382 -1.318 -1.636 1.00 0.00 C ATOM 0 H LEU A 76 8.742 -0.165 -2.750 1.00 0.00 H new ATOM 0 HA LEU A 76 8.954 -2.301 -0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 76 8.177 -1.950 -3.759 1.00 0.00 H new ATOM 0 HB3 LEU A 76 8.474 -3.570 -3.161 1.00 0.00 H new ATOM 0 HG LEU A 76 6.066 -2.779 -3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 76 5.573 -3.820 -0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.814 -4.725 -1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.287 -3.672 -0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 76 5.363 -1.380 -1.254 1.00 0.00 H new ATOM 0 HD22 LEU A 76 7.068 -1.132 -0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 76 6.451 -0.503 -2.356 1.00 0.00 H new ATOM 1160 N GLN A 77 11.100 -2.207 -3.382 1.00 0.00 N ATOM 1161 CA GLN A 77 12.402 -2.680 -3.832 1.00 0.00 C ATOM 1162 C GLN A 77 13.444 -2.487 -2.737 1.00 0.00 C ATOM 1163 O GLN A 77 14.343 -3.311 -2.567 1.00 0.00 O ATOM 1164 CB GLN A 77 12.823 -1.932 -5.100 1.00 0.00 C ATOM 1165 CG GLN A 77 12.208 -2.497 -6.371 1.00 0.00 C ATOM 1166 CD GLN A 77 12.713 -3.889 -6.694 1.00 0.00 C ATOM 1167 OE1 GLN A 77 11.929 -4.827 -6.843 1.00 0.00 O ATOM 1168 NE2 GLN A 77 14.028 -4.031 -6.805 1.00 0.00 N ATOM 0 H GLN A 77 10.642 -1.560 -4.024 1.00 0.00 H new ATOM 0 HA GLN A 77 12.329 -3.744 -4.058 1.00 0.00 H new ATOM 0 HB2 GLN A 77 12.541 -0.884 -5.004 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.909 -1.963 -5.187 1.00 0.00 H new ATOM 0 HG2 GLN A 77 11.124 -2.524 -6.265 1.00 0.00 H new ATOM 0 HG3 GLN A 77 12.430 -1.831 -7.205 1.00 0.00 H new ATOM 0 HE21 GLN A 77 14.641 -3.226 -6.673 1.00 0.00 H new ATOM 0 HE22 GLN A 77 14.426 -4.945 -7.022 1.00 0.00 H new ATOM 1177 N ALA A 78 13.304 -1.399 -1.986 1.00 0.00 N ATOM 1178 CA ALA A 78 14.209 -1.105 -0.882 1.00 0.00 C ATOM 1179 C ALA A 78 13.813 -1.886 0.369 1.00 0.00 C ATOM 1180 O ALA A 78 14.651 -2.173 1.224 1.00 0.00 O ATOM 1181 CB ALA A 78 14.221 0.388 -0.593 1.00 0.00 C ATOM 0 H ALA A 78 12.570 -0.705 -2.123 1.00 0.00 H new ATOM 0 HA ALA A 78 15.213 -1.414 -1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 78 14.901 0.593 0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 78 14.554 0.928 -1.479 1.00 0.00 H new ATOM 0 HB3 ALA A 78 13.216 0.715 -0.326 1.00 0.00 H new ATOM 1187 N HIS A 79 12.527 -2.216 0.473 1.00 0.00 N ATOM 1188 CA HIS A 79 12.015 -2.953 1.623 1.00 0.00 C ATOM 1189 C HIS A 79 12.618 -4.353 1.693 1.00 0.00 C ATOM 1190 O HIS A 79 13.126 -4.765 2.735 1.00 0.00 O ATOM 1191 CB HIS A 79 10.485 -3.041 1.568 1.00 0.00 C ATOM 1192 CG HIS A 79 9.879 -3.642 2.798 1.00 0.00 C ATOM 1193 ND1 HIS A 79 10.454 -3.477 4.035 1.00 0.00 N ATOM 1194 CD2 HIS A 79 8.760 -4.397 2.926 1.00 0.00 C ATOM 1195 CE1 HIS A 79 9.679 -4.127 4.885 1.00 0.00 C ATOM 1196 NE2 HIS A 79 8.641 -4.699 4.258 1.00 0.00 N ATOM 0 H HIS A 79 11.822 -1.984 -0.226 1.00 0.00 H new ATOM 0 HA HIS A 79 12.306 -2.410 2.522 1.00 0.00 H new ATOM 0 HB2 HIS A 79 10.076 -2.041 1.422 1.00 0.00 H new ATOM 0 HB3 HIS A 79 10.194 -3.634 0.701 1.00 0.00 H new ATOM 0 HD1 HIS A 79 11.305 -2.959 4.253 1.00 0.00 H new ATOM 0 HD2 HIS A 79 8.093 -4.701 2.133 1.00 0.00 H new ATOM 0 HE1 HIS A 79 9.859 -4.190 5.948 1.00 0.00 H new ATOM 1538 N ASN B 5 10.093 6.503 1.723 1.00 0.00 N ATOM 1539 CA ASN B 5 10.324 7.757 1.016 1.00 0.00 C ATOM 1540 C ASN B 5 9.141 8.703 1.190 1.00 0.00 C ATOM 1541 O ASN B 5 9.286 9.802 1.725 1.00 0.00 O ATOM 1542 CB ASN B 5 10.566 7.492 -0.472 1.00 0.00 C ATOM 1543 CG ASN B 5 12.034 7.286 -0.794 1.00 0.00 C ATOM 1544 OD1 ASN B 5 12.908 7.582 0.021 1.00 0.00 O ATOM 1545 ND2 ASN B 5 12.310 6.778 -1.990 1.00 0.00 N ATOM 0 HA ASN B 5 11.210 8.228 1.442 1.00 0.00 H new ATOM 0 HB2 ASN B 5 10.003 6.610 -0.777 1.00 0.00 H new ATOM 0 HB3 ASN B 5 10.184 8.331 -1.054 1.00 0.00 H new ATOM 0 HD21 ASN B 5 13.279 6.618 -2.265 1.00 0.00 H new ATOM 0 HD22 ASN B 5 11.553 6.548 -2.633 1.00 0.00 H new ATOM 1552 N LEU B 6 7.969 8.269 0.734 1.00 0.00 N ATOM 1553 CA LEU B 6 6.759 9.076 0.844 1.00 0.00 C ATOM 1554 C LEU B 6 6.344 9.235 2.303 1.00 0.00 C ATOM 1555 O LEU B 6 6.707 10.212 2.957 1.00 0.00 O ATOM 1556 CB LEU B 6 5.623 8.441 0.039 1.00 0.00 C ATOM 1557 CG LEU B 6 5.115 9.281 -1.134 1.00 0.00 C ATOM 1558 CD1 LEU B 6 4.537 8.384 -2.219 1.00 0.00 C ATOM 1559 CD2 LEU B 6 4.077 10.286 -0.659 1.00 0.00 C ATOM 0 H LEU B 6 7.832 7.363 0.285 1.00 0.00 H new ATOM 0 HA LEU B 6 6.971 10.065 0.437 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.962 7.478 -0.343 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.789 8.241 0.711 1.00 0.00 H new ATOM 0 HG LEU B 6 5.956 9.831 -1.556 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.180 8.997 -3.046 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.309 7.704 -2.578 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.707 7.807 -1.810 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.726 10.875 -1.506 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.236 9.756 -0.212 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.524 10.948 0.083 1.00 0.00 H new ATOM 1571 N ASN B 7 5.596 8.260 2.814 1.00 0.00 N ATOM 1572 CA ASN B 7 5.144 8.293 4.200 1.00 0.00 C ATOM 1573 C ASN B 7 6.291 7.970 5.152 1.00 0.00 C ATOM 1574 O ASN B 7 6.914 6.914 5.040 1.00 0.00 O ATOM 1575 CB ASN B 7 4.015 7.287 4.417 1.00 0.00 C ATOM 1576 CG ASN B 7 2.924 7.829 5.318 1.00 0.00 C ATOM 1577 OD1 ASN B 7 3.050 7.576 6.616 1.00 0.00 O flip ATOM 1578 ND2 ASN B 7 1.979 8.467 4.855 1.00 0.00 N flip ATOM 0 H ASN B 7 5.291 7.440 2.290 1.00 0.00 H new ATOM 0 HA ASN B 7 4.780 9.299 4.408 1.00 0.00 H new ATOM 0 HB2 ASN B 7 3.585 7.014 3.453 1.00 0.00 H new ATOM 0 HB3 ASN B 7 4.423 6.375 4.853 1.00 0.00 H new ATOM 0 HD21 ASN B 7 1.922 8.638 3.851 1.00 0.00 H new ATOM 0 HD22 ASN B 7 1.253 8.825 5.475 1.00 0.00 H new ATOM 1585 N PRO B 8 6.576 8.860 6.116 1.00 0.00 N ATOM 1586 CA PRO B 8 7.643 8.636 7.091 1.00 0.00 C ATOM 1587 C PRO B 8 7.227 7.639 8.167 1.00 0.00 C ATOM 1588 O PRO B 8 8.005 7.317 9.065 1.00 0.00 O ATOM 1589 CB PRO B 8 7.863 10.022 7.692 1.00 0.00 C ATOM 1590 CG PRO B 8 6.536 10.690 7.586 1.00 0.00 C ATOM 1591 CD PRO B 8 5.884 10.146 6.341 1.00 0.00 C ATOM 0 HA PRO B 8 8.539 8.211 6.639 1.00 0.00 H new ATOM 0 HB2 PRO B 8 8.193 9.957 8.729 1.00 0.00 H new ATOM 0 HB3 PRO B 8 8.630 10.574 7.148 1.00 0.00 H new ATOM 0 HG2 PRO B 8 5.926 10.484 8.466 1.00 0.00 H new ATOM 0 HG3 PRO B 8 6.650 11.772 7.524 1.00 0.00 H new ATOM 0 HD2 PRO B 8 4.812 10.005 6.479 1.00 0.00 H new ATOM 0 HD3 PRO B 8 6.010 10.822 5.495 1.00 0.00 H new ATOM 1599 N ASN B 9 5.994 7.156 8.064 1.00 0.00 N ATOM 1600 CA ASN B 9 5.466 6.185 9.016 1.00 0.00 C ATOM 1601 C ASN B 9 5.001 4.923 8.293 1.00 0.00 C ATOM 1602 O ASN B 9 3.868 4.479 8.465 1.00 0.00 O ATOM 1603 CB ASN B 9 4.305 6.793 9.806 1.00 0.00 C ATOM 1604 CG ASN B 9 4.668 8.120 10.444 1.00 0.00 C ATOM 1605 OD1 ASN B 9 4.023 9.139 10.196 1.00 0.00 O ATOM 1606 ND2 ASN B 9 5.704 8.114 11.274 1.00 0.00 N ATOM 0 H ASN B 9 5.339 7.422 7.328 1.00 0.00 H new ATOM 0 HA ASN B 9 6.263 5.916 9.709 1.00 0.00 H new ATOM 0 HB2 ASN B 9 3.452 6.934 9.142 1.00 0.00 H new ATOM 0 HB3 ASN B 9 3.992 6.094 10.582 1.00 0.00 H new ATOM 0 HD21 ASN B 9 5.993 8.977 11.735 1.00 0.00 H new ATOM 0 HD22 ASN B 9 6.211 7.247 11.451 1.00 0.00 H new ATOM 1613 N ALA B 10 5.877 4.375 7.458 1.00 0.00 N ATOM 1614 CA ALA B 10 5.564 3.171 6.696 1.00 0.00 C ATOM 1615 C ALA B 10 5.238 1.993 7.613 1.00 0.00 C ATOM 1616 O ALA B 10 6.136 1.312 8.106 1.00 0.00 O ATOM 1617 CB ALA B 10 6.724 2.821 5.773 1.00 0.00 C ATOM 0 H ALA B 10 6.812 4.747 7.291 1.00 0.00 H new ATOM 0 HA ALA B 10 4.677 3.375 6.096 1.00 0.00 H new ATOM 0 HB1 ALA B 10 6.481 1.921 5.208 1.00 0.00 H new ATOM 0 HB2 ALA B 10 6.901 3.646 5.083 1.00 0.00 H new ATOM 0 HB3 ALA B 10 7.621 2.646 6.367 1.00 0.00 H new ATOM 1623 N LYS B 11 3.946 1.748 7.822 1.00 0.00 N ATOM 1624 CA LYS B 11 3.500 0.635 8.658 1.00 0.00 C ATOM 1625 C LYS B 11 2.579 -0.290 7.869 1.00 0.00 C ATOM 1626 O LYS B 11 1.718 0.172 7.127 1.00 0.00 O ATOM 1627 CB LYS B 11 2.775 1.150 9.904 1.00 0.00 C ATOM 1628 CG LYS B 11 3.379 2.419 10.478 1.00 0.00 C ATOM 1629 CD LYS B 11 3.449 2.368 11.995 1.00 0.00 C ATOM 1630 CE LYS B 11 4.405 3.414 12.546 1.00 0.00 C ATOM 1631 NZ LYS B 11 3.707 4.689 12.873 1.00 0.00 N ATOM 0 H LYS B 11 3.190 2.305 7.424 1.00 0.00 H new ATOM 0 HA LYS B 11 4.381 0.075 8.972 1.00 0.00 H new ATOM 0 HB2 LYS B 11 1.730 1.335 9.655 1.00 0.00 H new ATOM 0 HB3 LYS B 11 2.788 0.373 10.669 1.00 0.00 H new ATOM 0 HG2 LYS B 11 4.380 2.562 10.072 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.784 3.278 10.169 1.00 0.00 H new ATOM 0 HD2 LYS B 11 2.454 2.528 12.411 1.00 0.00 H new ATOM 0 HD3 LYS B 11 3.772 1.376 12.312 1.00 0.00 H new ATOM 0 HE2 LYS B 11 4.890 3.026 13.442 1.00 0.00 H new ATOM 0 HE3 LYS B 11 5.191 3.608 11.816 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 4.404 5.457 12.950 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.025 4.914 12.121 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 3.203 4.587 13.777 1.00 0.00 H new ATOM 1645 N GLU B 12 2.763 -1.597 8.043 1.00 0.00 N ATOM 1646 CA GLU B 12 1.968 -2.598 7.331 1.00 0.00 C ATOM 1647 C GLU B 12 0.470 -2.302 7.404 1.00 0.00 C ATOM 1648 O GLU B 12 0.020 -1.506 8.228 1.00 0.00 O ATOM 1649 CB GLU B 12 2.241 -3.990 7.908 1.00 0.00 C ATOM 1650 CG GLU B 12 3.632 -4.522 7.601 1.00 0.00 C ATOM 1651 CD GLU B 12 4.708 -3.868 8.446 1.00 0.00 C ATOM 1652 OE1 GLU B 12 4.752 -4.139 9.665 1.00 0.00 O ATOM 1653 OE2 GLU B 12 5.506 -3.084 7.890 1.00 0.00 O ATOM 0 H GLU B 12 3.460 -1.991 8.675 1.00 0.00 H new ATOM 0 HA GLU B 12 2.265 -2.562 6.283 1.00 0.00 H new ATOM 0 HB2 GLU B 12 2.106 -3.957 8.989 1.00 0.00 H new ATOM 0 HB3 GLU B 12 1.501 -4.687 7.515 1.00 0.00 H new ATOM 0 HG2 GLU B 12 3.650 -5.599 7.767 1.00 0.00 H new ATOM 0 HG3 GLU B 12 3.854 -4.359 6.547 1.00 0.00 H new ATOM 1660 N PHE B 13 -0.299 -2.983 6.556 1.00 0.00 N ATOM 1661 CA PHE B 13 -1.751 -2.827 6.528 1.00 0.00 C ATOM 1662 C PHE B 13 -2.389 -3.785 7.523 1.00 0.00 C ATOM 1663 O PHE B 13 -2.751 -4.908 7.174 1.00 0.00 O ATOM 1664 CB PHE B 13 -2.283 -3.100 5.112 1.00 0.00 C ATOM 1665 CG PHE B 13 -3.633 -2.502 4.806 1.00 0.00 C ATOM 1666 CD1 PHE B 13 -4.344 -1.796 5.768 1.00 0.00 C ATOM 1667 CD2 PHE B 13 -4.193 -2.654 3.544 1.00 0.00 C ATOM 1668 CE1 PHE B 13 -5.580 -1.252 5.473 1.00 0.00 C ATOM 1669 CE2 PHE B 13 -5.426 -2.109 3.247 1.00 0.00 C ATOM 1670 CZ PHE B 13 -6.118 -1.406 4.210 1.00 0.00 C ATOM 0 H PHE B 13 0.063 -3.652 5.876 1.00 0.00 H new ATOM 0 HA PHE B 13 -2.007 -1.804 6.806 1.00 0.00 H new ATOM 0 HB2 PHE B 13 -1.562 -2.717 4.390 1.00 0.00 H new ATOM 0 HB3 PHE B 13 -2.339 -4.178 4.964 1.00 0.00 H new ATOM 0 HD1 PHE B 13 -3.927 -1.671 6.756 1.00 0.00 H new ATOM 0 HD2 PHE B 13 -3.657 -3.205 2.786 1.00 0.00 H new ATOM 0 HE1 PHE B 13 -6.125 -0.707 6.230 1.00 0.00 H new ATOM 0 HE2 PHE B 13 -5.848 -2.233 2.261 1.00 0.00 H new ATOM 0 HZ PHE B 13 -7.081 -0.976 3.977 1.00 0.00 H new ATOM 1733 N LYS B 18 -9.605 2.993 9.441 1.00 0.00 N ATOM 1734 CA LYS B 18 -9.035 4.130 8.725 1.00 0.00 C ATOM 1735 C LYS B 18 -7.663 4.490 9.286 1.00 0.00 C ATOM 1736 O LYS B 18 -7.554 5.218 10.273 1.00 0.00 O ATOM 1737 CB LYS B 18 -9.970 5.341 8.808 1.00 0.00 C ATOM 1738 CG LYS B 18 -10.749 5.427 10.112 1.00 0.00 C ATOM 1739 CD LYS B 18 -12.199 5.012 9.923 1.00 0.00 C ATOM 1740 CE LYS B 18 -13.088 6.207 9.622 1.00 0.00 C ATOM 1741 NZ LYS B 18 -14.446 6.052 10.212 1.00 0.00 N ATOM 0 HA LYS B 18 -8.919 3.846 7.679 1.00 0.00 H new ATOM 0 HB2 LYS B 18 -9.382 6.251 8.686 1.00 0.00 H new ATOM 0 HB3 LYS B 18 -10.674 5.302 7.977 1.00 0.00 H new ATOM 0 HG2 LYS B 18 -10.281 4.787 10.860 1.00 0.00 H new ATOM 0 HG3 LYS B 18 -10.708 6.447 10.495 1.00 0.00 H new ATOM 0 HD2 LYS B 18 -12.269 4.292 9.108 1.00 0.00 H new ATOM 0 HD3 LYS B 18 -12.555 4.511 10.823 1.00 0.00 H new ATOM 0 HE2 LYS B 18 -12.624 7.112 10.013 1.00 0.00 H new ATOM 0 HE3 LYS B 18 -13.173 6.333 8.543 1.00 0.00 H new ATOM 0 HZ1 LYS B 18 -15.021 6.888 9.984 1.00 0.00 H new ATOM 0 HZ2 LYS B 18 -14.900 5.202 9.820 1.00 0.00 H new ATOM 0 HZ3 LYS B 18 -14.367 5.957 11.245 1.00 0.00 H new ATOM 1755 N TYR B 19 -6.620 3.962 8.654 1.00 0.00 N ATOM 1756 CA TYR B 19 -5.252 4.208 9.090 1.00 0.00 C ATOM 1757 C TYR B 19 -4.766 5.577 8.622 1.00 0.00 C ATOM 1758 O TYR B 19 -4.799 5.885 7.431 1.00 0.00 O ATOM 1759 CB TYR B 19 -4.323 3.108 8.560 1.00 0.00 C ATOM 1760 CG TYR B 19 -3.063 2.908 9.376 1.00 0.00 C ATOM 1761 CD1 TYR B 19 -2.953 3.403 10.673 1.00 0.00 C ATOM 1762 CD2 TYR B 19 -1.984 2.204 8.853 1.00 0.00 C ATOM 1763 CE1 TYR B 19 -1.805 3.212 11.416 1.00 0.00 C ATOM 1764 CE2 TYR B 19 -0.833 2.009 9.592 1.00 0.00 C ATOM 1765 CZ TYR B 19 -0.748 2.514 10.871 1.00 0.00 C ATOM 1766 OH TYR B 19 0.397 2.322 11.608 1.00 0.00 O ATOM 0 H TYR B 19 -6.698 3.359 7.835 1.00 0.00 H new ATOM 0 HA TYR B 19 -5.235 4.195 10.180 1.00 0.00 H new ATOM 0 HB2 TYR B 19 -4.874 2.168 8.528 1.00 0.00 H new ATOM 0 HB3 TYR B 19 -4.043 3.348 7.534 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -3.780 3.946 11.105 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -2.047 1.803 7.852 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -1.735 3.607 12.419 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -0.003 1.463 9.169 1.00 0.00 H new ATOM 0 HH TYR B 19 0.644 1.374 11.588 1.00 0.00 H new