USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 463 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 70 ASN : amide:sc= -0.365 K(o=0.58,f=-4!) USER MOD Set 1.2: A 74 CYS SG : rot -110:sc= 0.948 USER MOD Set 2.1: A 27 CYS SG : rot 140:sc= -0.0131 USER MOD Set 2.2: A 38 HIS : no HE2:sc= -2.63! X(o=-1.8!,f=-2.3) USER MOD Set 2.3: A 51 CYS SG : rot -108:sc= 0.25 USER MOD Set 2.4: A 54 CYS SG : rot 180:sc= 0.58 USER MOD Set 2.5: A 58 TYR OH : rot 50:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -1.02 K(o=-1,f=-1.6!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -177:sc= -1.81 (180deg=-1.84) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -169:sc= 0.957 (180deg=0.877) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -29:sc= 1.29 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -47:sc= 1.12 USER MOD Single : A 65 SER OG : rot 180:sc= -0.108 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= -5.3! K(o=-5.3!,f=-0.83) USER MOD Single : A 69 THR OG1 : rot -62:sc= -2.2! USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.138 K(o=-0.14,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 6 -5.633 -6.129 -0.500 1.00 0.00 N ATOM 78 CA ILE A 6 -5.100 -5.306 0.573 1.00 0.00 C ATOM 79 C ILE A 6 -5.514 -3.854 0.367 1.00 0.00 C ATOM 80 O ILE A 6 -5.785 -3.440 -0.766 1.00 0.00 O ATOM 81 CB ILE A 6 -3.560 -5.396 0.665 1.00 0.00 C ATOM 82 CG1 ILE A 6 -2.913 -5.071 -0.687 1.00 0.00 C ATOM 83 CG2 ILE A 6 -3.144 -6.778 1.145 1.00 0.00 C ATOM 84 CD1 ILE A 6 -1.400 -5.072 -0.656 1.00 0.00 C ATOM 0 HA ILE A 6 -5.512 -5.684 1.509 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.212 -4.658 1.388 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.252 -5.797 -1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.260 -4.092 -1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.057 -6.830 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.572 -6.965 2.130 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.504 -7.531 0.444 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.016 -4.834 -1.648 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.050 -4.326 0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.043 -6.057 -0.355 1.00 0.00 H new ATOM 96 N PRO A 7 -5.597 -3.072 1.453 1.00 0.00 N ATOM 97 CA PRO A 7 -5.980 -1.664 1.383 1.00 0.00 C ATOM 98 C PRO A 7 -5.106 -0.876 0.410 1.00 0.00 C ATOM 99 O PRO A 7 -3.883 -0.847 0.530 1.00 0.00 O ATOM 100 CB PRO A 7 -5.790 -1.149 2.819 1.00 0.00 C ATOM 101 CG PRO A 7 -5.004 -2.205 3.525 1.00 0.00 C ATOM 102 CD PRO A 7 -5.331 -3.496 2.836 1.00 0.00 C ATOM 0 HA PRO A 7 -6.999 -1.544 1.016 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.261 -0.196 2.827 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.751 -0.984 3.306 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.936 -1.995 3.474 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.270 -2.248 4.581 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.504 -4.203 2.890 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.197 -3.984 3.283 1.00 0.00 H new ATOM 110 N HIS A 8 -5.746 -0.262 -0.571 1.00 0.00 N ATOM 111 CA HIS A 8 -5.043 0.564 -1.538 1.00 0.00 C ATOM 112 C HIS A 8 -5.124 2.010 -1.083 1.00 0.00 C ATOM 113 O HIS A 8 -6.150 2.429 -0.553 1.00 0.00 O ATOM 114 CB HIS A 8 -5.648 0.398 -2.937 1.00 0.00 C ATOM 115 CG HIS A 8 -5.689 -1.029 -3.402 1.00 0.00 C ATOM 116 ND1 HIS A 8 -6.859 -1.685 -3.713 1.00 0.00 N ATOM 117 CD2 HIS A 8 -4.694 -1.925 -3.606 1.00 0.00 C ATOM 118 CE1 HIS A 8 -6.583 -2.922 -4.083 1.00 0.00 C ATOM 119 NE2 HIS A 8 -5.276 -3.094 -4.028 1.00 0.00 N ATOM 0 H HIS A 8 -6.754 -0.320 -0.719 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.999 0.255 -1.597 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.660 0.802 -2.938 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.069 0.988 -3.648 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.638 -1.752 -3.463 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.305 -3.668 -4.381 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.780 -3.954 -4.261 1.00 0.00 H new ATOM 128 N PHE A 9 -4.056 2.766 -1.270 1.00 0.00 N ATOM 129 CA PHE A 9 -3.978 4.107 -0.705 1.00 0.00 C ATOM 130 C PHE A 9 -4.010 5.176 -1.792 1.00 0.00 C ATOM 131 O PHE A 9 -3.825 4.880 -2.973 1.00 0.00 O ATOM 132 CB PHE A 9 -2.705 4.248 0.132 1.00 0.00 C ATOM 133 CG PHE A 9 -2.488 3.102 1.084 1.00 0.00 C ATOM 134 CD1 PHE A 9 -3.474 2.724 1.985 1.00 0.00 C ATOM 135 CD2 PHE A 9 -1.297 2.394 1.068 1.00 0.00 C ATOM 136 CE1 PHE A 9 -3.273 1.665 2.851 1.00 0.00 C ATOM 137 CE2 PHE A 9 -1.092 1.333 1.932 1.00 0.00 C ATOM 138 CZ PHE A 9 -2.080 0.970 2.825 1.00 0.00 C ATOM 0 H PHE A 9 -3.235 2.480 -1.804 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.850 4.253 -0.068 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.846 4.324 -0.535 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.752 5.178 0.699 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.409 3.263 2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.519 2.674 0.373 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.048 1.382 3.547 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.159 0.789 1.908 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.920 0.144 3.502 1.00 0.00 H new ATOM 148 N GLN A 10 -4.247 6.414 -1.376 1.00 0.00 N ATOM 149 CA GLN A 10 -4.293 7.549 -2.288 1.00 0.00 C ATOM 150 C GLN A 10 -3.337 8.638 -1.809 1.00 0.00 C ATOM 151 O GLN A 10 -3.068 8.750 -0.615 1.00 0.00 O ATOM 152 CB GLN A 10 -5.723 8.105 -2.387 1.00 0.00 C ATOM 153 CG GLN A 10 -6.291 8.570 -1.052 1.00 0.00 C ATOM 154 CD GLN A 10 -7.678 9.177 -1.158 1.00 0.00 C ATOM 155 OE1 GLN A 10 -8.474 9.092 -0.222 1.00 0.00 O ATOM 156 NE2 GLN A 10 -7.975 9.802 -2.286 1.00 0.00 N ATOM 0 H GLN A 10 -4.412 6.659 -0.400 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.985 7.214 -3.279 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.731 8.941 -3.087 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.375 7.336 -2.802 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.326 7.723 -0.367 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.615 9.305 -0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.288 9.851 -3.038 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.891 10.235 -2.403 1.00 0.00 H new ATOM 210 N GLY A 14 0.625 13.913 -0.204 1.00 0.00 N ATOM 211 CA GLY A 14 1.833 13.607 -0.932 1.00 0.00 C ATOM 212 C GLY A 14 2.003 12.118 -1.109 1.00 0.00 C ATOM 213 O GLY A 14 1.160 11.343 -0.659 1.00 0.00 O ATOM 0 HA2 GLY A 14 1.804 14.091 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.694 14.013 -0.400 1.00 0.00 H new ATOM 217 N TYR A 15 3.080 11.713 -1.763 1.00 0.00 N ATOM 218 CA TYR A 15 3.341 10.296 -1.970 1.00 0.00 C ATOM 219 C TYR A 15 4.826 9.974 -1.889 1.00 0.00 C ATOM 220 O TYR A 15 5.216 8.819 -2.015 1.00 0.00 O ATOM 221 CB TYR A 15 2.770 9.824 -3.311 1.00 0.00 C ATOM 222 CG TYR A 15 3.357 10.514 -4.527 1.00 0.00 C ATOM 223 CD1 TYR A 15 2.784 11.674 -5.037 1.00 0.00 C ATOM 224 CD2 TYR A 15 4.478 10.000 -5.172 1.00 0.00 C ATOM 225 CE1 TYR A 15 3.308 12.298 -6.154 1.00 0.00 C ATOM 226 CE2 TYR A 15 5.009 10.621 -6.287 1.00 0.00 C ATOM 227 CZ TYR A 15 4.422 11.767 -6.774 1.00 0.00 C ATOM 228 OH TYR A 15 4.944 12.383 -7.890 1.00 0.00 O ATOM 0 H TYR A 15 3.783 12.339 -2.157 1.00 0.00 H new ATOM 0 HA TYR A 15 2.839 9.759 -1.165 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.936 8.751 -3.404 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.691 9.981 -3.307 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.915 12.094 -4.552 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.941 9.100 -4.795 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.849 13.196 -6.540 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.881 10.209 -6.774 1.00 0.00 H new ATOM 0 HH TYR A 15 5.727 11.884 -8.203 1.00 0.00 H new ATOM 238 N LYS A 16 5.661 10.983 -1.680 1.00 0.00 N ATOM 239 CA LYS A 16 7.092 10.744 -1.551 1.00 0.00 C ATOM 240 C LYS A 16 7.400 10.083 -0.215 1.00 0.00 C ATOM 241 O LYS A 16 8.353 9.314 -0.096 1.00 0.00 O ATOM 242 CB LYS A 16 7.889 12.037 -1.712 1.00 0.00 C ATOM 243 CG LYS A 16 7.863 12.579 -3.130 1.00 0.00 C ATOM 244 CD LYS A 16 8.922 13.646 -3.346 1.00 0.00 C ATOM 245 CE LYS A 16 8.978 14.080 -4.803 1.00 0.00 C ATOM 246 NZ LYS A 16 10.168 14.919 -5.092 1.00 0.00 N ATOM 0 H LYS A 16 5.379 11.960 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 16 7.394 10.069 -2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.489 12.791 -1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.923 11.859 -1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.021 11.762 -3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.878 12.996 -3.342 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.707 14.508 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.896 13.263 -3.041 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.993 13.198 -5.443 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.074 14.637 -5.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.165 15.192 -6.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.142 15.774 -4.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.032 14.380 -4.882 1.00 0.00 H new ATOM 260 N ILE A 17 6.574 10.369 0.781 1.00 0.00 N ATOM 261 CA ILE A 17 6.692 9.734 2.087 1.00 0.00 C ATOM 262 C ILE A 17 5.304 9.389 2.613 1.00 0.00 C ATOM 263 O ILE A 17 4.517 10.277 2.945 1.00 0.00 O ATOM 264 CB ILE A 17 7.421 10.635 3.119 1.00 0.00 C ATOM 265 CG1 ILE A 17 8.835 10.979 2.635 1.00 0.00 C ATOM 266 CG2 ILE A 17 7.479 9.947 4.477 1.00 0.00 C ATOM 267 CD1 ILE A 17 9.605 11.877 3.581 1.00 0.00 C ATOM 0 H ILE A 17 5.810 11.041 0.709 1.00 0.00 H new ATOM 0 HA ILE A 17 7.289 8.831 1.957 1.00 0.00 H new ATOM 0 HB ILE A 17 6.858 11.563 3.221 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.394 10.055 2.491 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.767 11.465 1.662 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.993 10.592 5.190 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.466 9.752 4.829 1.00 0.00 H new ATOM 0 HG23 ILE A 17 8.019 9.005 4.385 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.595 12.075 3.170 1.00 0.00 H new ATOM 0 HD12 ILE A 17 9.069 12.818 3.707 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.706 11.385 4.548 1.00 0.00 H new ATOM 279 N ILE A 18 5.002 8.102 2.670 1.00 0.00 N ATOM 280 CA ILE A 18 3.695 7.647 3.148 1.00 0.00 C ATOM 281 C ILE A 18 3.841 6.650 4.296 1.00 0.00 C ATOM 282 O ILE A 18 4.562 5.658 4.191 1.00 0.00 O ATOM 283 CB ILE A 18 2.871 6.999 2.011 1.00 0.00 C ATOM 284 CG1 ILE A 18 2.628 8.007 0.884 1.00 0.00 C ATOM 285 CG2 ILE A 18 1.548 6.469 2.543 1.00 0.00 C ATOM 286 CD1 ILE A 18 1.821 7.454 -0.274 1.00 0.00 C ATOM 0 H ILE A 18 5.637 7.353 2.394 1.00 0.00 H new ATOM 0 HA ILE A 18 3.167 8.530 3.508 1.00 0.00 H new ATOM 0 HB ILE A 18 3.441 6.161 1.610 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.111 8.875 1.292 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.590 8.356 0.509 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.983 6.017 1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.739 5.720 3.311 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.973 7.290 2.971 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.692 8.228 -1.030 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.346 6.604 -0.710 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.844 7.131 0.085 1.00 0.00 H new ATOM 298 N GLU A 19 3.129 6.903 5.381 1.00 0.00 N ATOM 299 CA GLU A 19 3.172 6.022 6.534 1.00 0.00 C ATOM 300 C GLU A 19 2.076 4.978 6.414 1.00 0.00 C ATOM 301 O GLU A 19 1.042 5.233 5.801 1.00 0.00 O ATOM 302 CB GLU A 19 3.003 6.830 7.819 1.00 0.00 C ATOM 303 CG GLU A 19 4.075 7.893 7.994 1.00 0.00 C ATOM 304 CD GLU A 19 3.988 8.620 9.321 1.00 0.00 C ATOM 305 OE1 GLU A 19 4.635 8.174 10.289 1.00 0.00 O ATOM 306 OE2 GLU A 19 3.307 9.666 9.388 1.00 0.00 O ATOM 0 H GLU A 19 2.515 7.711 5.487 1.00 0.00 H new ATOM 0 HA GLU A 19 4.139 5.519 6.570 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.023 7.307 7.816 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.026 6.154 8.673 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.056 7.427 7.907 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.993 8.618 7.184 1.00 0.00 H new ATOM 313 N ILE A 20 2.313 3.798 6.975 1.00 0.00 N ATOM 314 CA ILE A 20 1.380 2.687 6.839 1.00 0.00 C ATOM 315 C ILE A 20 1.269 1.895 8.133 1.00 0.00 C ATOM 316 O ILE A 20 2.134 1.976 9.007 1.00 0.00 O ATOM 317 CB ILE A 20 1.802 1.712 5.713 1.00 0.00 C ATOM 318 CG1 ILE A 20 3.213 1.179 5.971 1.00 0.00 C ATOM 319 CG2 ILE A 20 1.723 2.380 4.347 1.00 0.00 C ATOM 320 CD1 ILE A 20 3.657 0.137 4.972 1.00 0.00 C ATOM 0 H ILE A 20 3.143 3.586 7.528 1.00 0.00 H new ATOM 0 HA ILE A 20 0.417 3.132 6.591 1.00 0.00 H new ATOM 0 HB ILE A 20 1.106 0.873 5.714 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.916 2.012 5.952 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.253 0.751 6.973 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.025 1.670 3.577 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.700 2.705 4.159 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.388 3.244 4.325 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.666 -0.195 5.217 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.976 -0.714 5.007 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.650 0.567 3.970 1.00 0.00 H new ATOM 332 N GLY A 21 0.198 1.126 8.239 1.00 0.00 N ATOM 333 CA GLY A 21 0.023 0.241 9.369 1.00 0.00 C ATOM 334 C GLY A 21 -0.029 -1.205 8.930 1.00 0.00 C ATOM 335 O GLY A 21 -0.603 -2.054 9.612 1.00 0.00 O ATOM 0 H GLY A 21 -0.559 1.099 7.556 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.843 0.380 10.073 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.896 0.497 9.895 1.00 0.00 H new ATOM 339 N VAL A 22 0.574 -1.480 7.780 1.00 0.00 N ATOM 340 CA VAL A 22 0.600 -2.825 7.221 1.00 0.00 C ATOM 341 C VAL A 22 2.040 -3.311 7.072 1.00 0.00 C ATOM 342 O VAL A 22 2.969 -2.506 7.016 1.00 0.00 O ATOM 343 CB VAL A 22 -0.105 -2.885 5.843 1.00 0.00 C ATOM 344 CG1 VAL A 22 -1.574 -2.507 5.971 1.00 0.00 C ATOM 345 CG2 VAL A 22 0.591 -1.983 4.835 1.00 0.00 C ATOM 0 H VAL A 22 1.055 -0.782 7.212 1.00 0.00 H new ATOM 0 HA VAL A 22 0.062 -3.474 7.912 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.044 -3.911 5.480 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.049 -2.556 4.991 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.070 -3.200 6.650 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.656 -1.493 6.364 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.076 -2.044 3.876 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.571 -0.954 5.193 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.625 -2.304 4.712 1.00 0.00 H new ATOM 355 N LYS A 23 2.221 -4.624 7.015 1.00 0.00 N ATOM 356 CA LYS A 23 3.553 -5.206 6.868 1.00 0.00 C ATOM 357 C LYS A 23 3.765 -5.731 5.453 1.00 0.00 C ATOM 358 O LYS A 23 4.896 -5.823 4.971 1.00 0.00 O ATOM 359 CB LYS A 23 3.767 -6.329 7.885 1.00 0.00 C ATOM 360 CG LYS A 23 3.820 -5.841 9.323 1.00 0.00 C ATOM 361 CD LYS A 23 4.070 -6.985 10.292 1.00 0.00 C ATOM 362 CE LYS A 23 4.230 -6.479 11.714 1.00 0.00 C ATOM 363 NZ LYS A 23 4.456 -7.585 12.679 1.00 0.00 N ATOM 0 H LYS A 23 1.465 -5.307 7.068 1.00 0.00 H new ATOM 0 HA LYS A 23 4.284 -4.420 7.057 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.962 -7.057 7.786 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.696 -6.848 7.651 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.609 -5.096 9.427 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.881 -5.348 9.576 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.241 -7.691 10.246 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.967 -7.527 9.994 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.068 -5.783 11.758 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.338 -5.923 12.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.560 -7.194 13.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.645 -8.236 12.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.321 -8.100 12.420 1.00 0.00 H new ATOM 377 N GLU A 24 2.673 -6.095 4.801 1.00 0.00 N ATOM 378 CA GLU A 24 2.709 -6.496 3.404 1.00 0.00 C ATOM 379 C GLU A 24 1.903 -5.508 2.583 1.00 0.00 C ATOM 380 O GLU A 24 0.718 -5.291 2.851 1.00 0.00 O ATOM 381 CB GLU A 24 2.144 -7.903 3.222 1.00 0.00 C ATOM 382 CG GLU A 24 2.932 -8.979 3.948 1.00 0.00 C ATOM 383 CD GLU A 24 2.337 -10.356 3.751 1.00 0.00 C ATOM 384 OE1 GLU A 24 1.398 -10.714 4.493 1.00 0.00 O ATOM 385 OE2 GLU A 24 2.800 -11.083 2.846 1.00 0.00 O ATOM 0 H GLU A 24 1.744 -6.121 5.221 1.00 0.00 H new ATOM 0 HA GLU A 24 3.746 -6.503 3.068 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.113 -7.919 3.576 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.119 -8.140 2.158 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.962 -8.976 3.591 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.963 -8.748 5.013 1.00 0.00 H new ATOM 392 N PHE A 25 2.541 -4.900 1.600 1.00 0.00 N ATOM 393 CA PHE A 25 1.901 -3.852 0.825 1.00 0.00 C ATOM 394 C PHE A 25 2.398 -3.853 -0.611 1.00 0.00 C ATOM 395 O PHE A 25 3.413 -4.476 -0.927 1.00 0.00 O ATOM 396 CB PHE A 25 2.171 -2.491 1.473 1.00 0.00 C ATOM 397 CG PHE A 25 3.628 -2.234 1.741 1.00 0.00 C ATOM 398 CD1 PHE A 25 4.215 -2.659 2.923 1.00 0.00 C ATOM 399 CD2 PHE A 25 4.412 -1.572 0.811 1.00 0.00 C ATOM 400 CE1 PHE A 25 5.553 -2.431 3.170 1.00 0.00 C ATOM 401 CE2 PHE A 25 5.751 -1.342 1.053 1.00 0.00 C ATOM 402 CZ PHE A 25 6.323 -1.770 2.234 1.00 0.00 C ATOM 0 H PHE A 25 3.498 -5.112 1.320 1.00 0.00 H new ATOM 0 HA PHE A 25 0.828 -4.041 0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.785 -1.705 0.824 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.620 -2.428 2.412 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.617 -3.175 3.660 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.971 -1.232 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.997 -2.769 4.094 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.352 -0.827 0.318 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.370 -1.588 2.425 1.00 0.00 H new ATOM 412 N MET A 26 1.677 -3.160 -1.475 1.00 0.00 N ATOM 413 CA MET A 26 2.086 -3.012 -2.858 1.00 0.00 C ATOM 414 C MET A 26 1.789 -1.605 -3.341 1.00 0.00 C ATOM 415 O MET A 26 0.661 -1.124 -3.223 1.00 0.00 O ATOM 416 CB MET A 26 1.382 -4.037 -3.750 1.00 0.00 C ATOM 417 CG MET A 26 1.890 -4.023 -5.182 1.00 0.00 C ATOM 418 SD MET A 26 1.258 -5.381 -6.181 1.00 0.00 S ATOM 419 CE MET A 26 2.351 -5.268 -7.596 1.00 0.00 C ATOM 0 H MET A 26 0.803 -2.690 -1.241 1.00 0.00 H new ATOM 0 HA MET A 26 3.160 -3.190 -2.918 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.522 -5.033 -3.330 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.310 -3.838 -3.748 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.611 -3.078 -5.649 1.00 0.00 H new ATOM 0 HG3 MET A 26 2.979 -4.065 -5.173 1.00 0.00 H new ATOM 0 HE1 MET A 26 2.094 -6.044 -8.317 1.00 0.00 H new ATOM 0 HE2 MET A 26 2.242 -4.289 -8.062 1.00 0.00 H new ATOM 0 HE3 MET A 26 3.383 -5.402 -7.271 1.00 0.00 H new ATOM 429 N CYS A 27 2.806 -0.944 -3.870 1.00 0.00 N ATOM 430 CA CYS A 27 2.653 0.412 -4.358 1.00 0.00 C ATOM 431 C CYS A 27 1.833 0.417 -5.639 1.00 0.00 C ATOM 432 O CYS A 27 2.053 -0.404 -6.533 1.00 0.00 O ATOM 433 CB CYS A 27 4.020 1.049 -4.600 1.00 0.00 C ATOM 434 SG CYS A 27 3.946 2.790 -5.093 1.00 0.00 S ATOM 0 H CYS A 27 3.746 -1.327 -3.971 1.00 0.00 H new ATOM 0 HA CYS A 27 2.128 0.998 -3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.615 0.965 -3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.540 0.485 -5.374 1.00 0.00 H new ATOM 0 HG CYS A 27 4.898 3.449 -4.502 1.00 0.00 H new ATOM 439 N VAL A 28 0.894 1.346 -5.723 1.00 0.00 N ATOM 440 CA VAL A 28 -0.027 1.406 -6.846 1.00 0.00 C ATOM 441 C VAL A 28 0.576 2.138 -8.045 1.00 0.00 C ATOM 442 O VAL A 28 1.737 2.572 -8.020 1.00 0.00 O ATOM 443 CB VAL A 28 -1.355 2.085 -6.446 1.00 0.00 C ATOM 444 CG1 VAL A 28 -2.097 1.243 -5.416 1.00 0.00 C ATOM 445 CG2 VAL A 28 -1.104 3.486 -5.909 1.00 0.00 C ATOM 0 H VAL A 28 0.750 2.073 -5.022 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.225 0.374 -7.137 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.977 2.168 -7.337 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.030 1.737 -5.146 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.315 0.262 -5.837 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.478 1.127 -4.527 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.053 3.946 -5.633 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.460 3.429 -5.031 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.619 4.088 -6.677 1.00 0.00 H new ATOM 581 N HIS A 38 2.611 -1.326 -9.613 1.00 0.00 N ATOM 582 CA HIS A 38 4.035 -1.059 -9.517 1.00 0.00 C ATOM 583 C HIS A 38 4.756 -2.286 -8.977 1.00 0.00 C ATOM 584 O HIS A 38 5.029 -3.219 -9.724 1.00 0.00 O ATOM 585 CB HIS A 38 4.334 0.181 -8.656 1.00 0.00 C ATOM 586 CG HIS A 38 5.706 0.748 -8.898 1.00 0.00 C ATOM 587 ND1 HIS A 38 6.299 1.709 -8.089 1.00 0.00 N ATOM 588 CD2 HIS A 38 6.594 0.494 -9.889 1.00 0.00 C ATOM 589 CE1 HIS A 38 7.494 2.009 -8.592 1.00 0.00 C ATOM 590 NE2 HIS A 38 7.692 1.290 -9.677 1.00 0.00 N ATOM 0 HA HIS A 38 4.405 -0.841 -10.519 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.588 0.948 -8.863 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.236 -0.083 -7.603 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.887 2.117 -7.250 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.462 -0.208 -10.699 1.00 0.00 H new ATOM 0 HE1 HIS A 38 8.188 2.725 -8.178 1.00 0.00 H new ATOM 598 N ILE A 39 5.044 -2.300 -7.684 1.00 0.00 N ATOM 599 CA ILE A 39 5.731 -3.433 -7.083 1.00 0.00 C ATOM 600 C ILE A 39 5.285 -3.622 -5.633 1.00 0.00 C ATOM 601 O ILE A 39 4.824 -2.672 -4.995 1.00 0.00 O ATOM 602 CB ILE A 39 7.266 -3.264 -7.160 1.00 0.00 C ATOM 603 CG1 ILE A 39 7.965 -4.589 -6.853 1.00 0.00 C ATOM 604 CG2 ILE A 39 7.739 -2.170 -6.209 1.00 0.00 C ATOM 605 CD1 ILE A 39 9.464 -4.533 -7.024 1.00 0.00 C ATOM 0 H ILE A 39 4.815 -1.547 -7.036 1.00 0.00 H new ATOM 0 HA ILE A 39 5.464 -4.325 -7.650 1.00 0.00 H new ATOM 0 HB ILE A 39 7.528 -2.964 -8.175 1.00 0.00 H new ATOM 0 HG12 ILE A 39 7.735 -4.883 -5.829 1.00 0.00 H new ATOM 0 HG13 ILE A 39 7.562 -5.363 -7.506 1.00 0.00 H new ATOM 0 HG21 ILE A 39 8.822 -2.069 -6.280 1.00 0.00 H new ATOM 0 HG22 ILE A 39 7.268 -1.225 -6.479 1.00 0.00 H new ATOM 0 HG23 ILE A 39 7.466 -2.433 -5.187 1.00 0.00 H new ATOM 0 HD11 ILE A 39 9.894 -5.507 -6.790 1.00 0.00 H new ATOM 0 HD12 ILE A 39 9.703 -4.269 -8.054 1.00 0.00 H new ATOM 0 HD13 ILE A 39 9.879 -3.782 -6.352 1.00 0.00 H new ATOM 617 N PHE A 40 5.412 -4.844 -5.127 1.00 0.00 N ATOM 618 CA PHE A 40 5.034 -5.153 -3.755 1.00 0.00 C ATOM 619 C PHE A 40 6.273 -5.282 -2.881 1.00 0.00 C ATOM 620 O PHE A 40 7.280 -5.859 -3.293 1.00 0.00 O ATOM 621 CB PHE A 40 4.195 -6.440 -3.697 1.00 0.00 C ATOM 622 CG PHE A 40 4.890 -7.667 -4.229 1.00 0.00 C ATOM 623 CD1 PHE A 40 4.951 -7.911 -5.592 1.00 0.00 C ATOM 624 CD2 PHE A 40 5.478 -8.576 -3.364 1.00 0.00 C ATOM 625 CE1 PHE A 40 5.586 -9.037 -6.081 1.00 0.00 C ATOM 626 CE2 PHE A 40 6.112 -9.704 -3.847 1.00 0.00 C ATOM 627 CZ PHE A 40 6.168 -9.934 -5.207 1.00 0.00 C ATOM 0 H PHE A 40 5.776 -5.640 -5.651 1.00 0.00 H new ATOM 0 HA PHE A 40 4.424 -4.334 -3.374 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.905 -6.623 -2.662 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.276 -6.285 -4.263 1.00 0.00 H new ATOM 0 HD1 PHE A 40 4.497 -7.213 -6.280 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.440 -8.400 -2.299 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.627 -9.215 -7.145 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.564 -10.406 -3.161 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.666 -10.814 -5.587 1.00 0.00 H new ATOM 637 N ILE A 41 6.205 -4.716 -1.688 1.00 0.00 N ATOM 638 CA ILE A 41 7.332 -4.728 -0.769 1.00 0.00 C ATOM 639 C ILE A 41 6.893 -5.264 0.597 1.00 0.00 C ATOM 640 O ILE A 41 5.739 -5.084 0.998 1.00 0.00 O ATOM 641 CB ILE A 41 7.940 -3.312 -0.613 1.00 0.00 C ATOM 642 CG1 ILE A 41 8.217 -2.686 -1.985 1.00 0.00 C ATOM 643 CG2 ILE A 41 9.225 -3.365 0.201 1.00 0.00 C ATOM 644 CD1 ILE A 41 8.709 -1.253 -1.914 1.00 0.00 C ATOM 0 H ILE A 41 5.377 -4.240 -1.331 1.00 0.00 H new ATOM 0 HA ILE A 41 8.098 -5.384 -1.182 1.00 0.00 H new ATOM 0 HB ILE A 41 7.215 -2.692 -0.085 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.959 -3.290 -2.507 1.00 0.00 H new ATOM 0 HG13 ILE A 41 7.304 -2.718 -2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 41 9.636 -2.360 0.299 1.00 0.00 H new ATOM 0 HG22 ILE A 41 9.012 -3.768 1.191 1.00 0.00 H new ATOM 0 HG23 ILE A 41 9.949 -4.005 -0.303 1.00 0.00 H new ATOM 0 HD11 ILE A 41 8.883 -0.878 -2.922 1.00 0.00 H new ATOM 0 HD12 ILE A 41 7.959 -0.635 -1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 41 9.639 -1.215 -1.347 1.00 0.00 H new ATOM 656 N ASP A 42 7.800 -5.934 1.299 1.00 0.00 N ATOM 657 CA ASP A 42 7.499 -6.459 2.628 1.00 0.00 C ATOM 658 C ASP A 42 8.331 -5.739 3.680 1.00 0.00 C ATOM 659 O ASP A 42 9.363 -5.142 3.366 1.00 0.00 O ATOM 660 CB ASP A 42 7.775 -7.965 2.705 1.00 0.00 C ATOM 661 CG ASP A 42 9.257 -8.287 2.813 1.00 0.00 C ATOM 662 OD1 ASP A 42 9.780 -8.351 3.948 1.00 0.00 O ATOM 663 OD2 ASP A 42 9.906 -8.475 1.763 1.00 0.00 O ATOM 0 H ASP A 42 8.747 -6.127 0.972 1.00 0.00 H new ATOM 0 HA ASP A 42 6.440 -6.289 2.820 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.253 -8.382 3.567 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.366 -8.451 1.819 1.00 0.00 H new ATOM 668 N MET A 43 7.886 -5.806 4.923 1.00 0.00 N ATOM 669 CA MET A 43 8.600 -5.191 6.031 1.00 0.00 C ATOM 670 C MET A 43 8.997 -6.229 7.072 1.00 0.00 C ATOM 671 O MET A 43 8.939 -5.971 8.273 1.00 0.00 O ATOM 672 CB MET A 43 7.745 -4.107 6.677 1.00 0.00 C ATOM 673 CG MET A 43 7.713 -2.821 5.878 1.00 0.00 C ATOM 674 SD MET A 43 6.729 -1.538 6.660 1.00 0.00 S ATOM 675 CE MET A 43 7.113 -0.154 5.598 1.00 0.00 C ATOM 0 H MET A 43 7.026 -6.284 5.192 1.00 0.00 H new ATOM 0 HA MET A 43 9.509 -4.739 5.634 1.00 0.00 H new ATOM 0 HB2 MET A 43 6.727 -4.479 6.797 1.00 0.00 H new ATOM 0 HB3 MET A 43 8.128 -3.898 7.676 1.00 0.00 H new ATOM 0 HG2 MET A 43 8.732 -2.458 5.742 1.00 0.00 H new ATOM 0 HG3 MET A 43 7.312 -3.026 4.885 1.00 0.00 H new ATOM 0 HE1 MET A 43 6.622 0.742 5.977 1.00 0.00 H new ATOM 0 HE2 MET A 43 8.192 0.003 5.580 1.00 0.00 H new ATOM 0 HE3 MET A 43 6.760 -0.362 4.588 1.00 0.00 H new ATOM 685 N GLY A 44 9.421 -7.396 6.606 1.00 0.00 N ATOM 686 CA GLY A 44 9.856 -8.440 7.515 1.00 0.00 C ATOM 687 C GLY A 44 11.211 -8.144 8.133 1.00 0.00 C ATOM 688 O GLY A 44 11.617 -8.794 9.097 1.00 0.00 O ATOM 0 H GLY A 44 9.472 -7.639 5.617 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.117 -8.559 8.307 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.904 -9.388 6.979 1.00 0.00 H new ATOM 692 N SER A 45 11.910 -7.164 7.577 1.00 0.00 N ATOM 693 CA SER A 45 13.226 -6.792 8.068 1.00 0.00 C ATOM 694 C SER A 45 13.202 -5.395 8.691 1.00 0.00 C ATOM 695 O SER A 45 13.474 -5.230 9.880 1.00 0.00 O ATOM 696 CB SER A 45 14.233 -6.838 6.919 1.00 0.00 C ATOM 697 OG SER A 45 14.064 -8.016 6.147 1.00 0.00 O ATOM 0 H SER A 45 11.585 -6.612 6.783 1.00 0.00 H new ATOM 0 HA SER A 45 13.523 -7.502 8.840 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.107 -5.961 6.284 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.247 -6.801 7.317 1.00 0.00 H new ATOM 0 HG SER A 45 14.717 -8.025 5.416 1.00 0.00 H new ATOM 703 N THR A 46 12.862 -4.395 7.886 1.00 0.00 N ATOM 704 CA THR A 46 12.879 -3.012 8.339 1.00 0.00 C ATOM 705 C THR A 46 11.470 -2.418 8.298 1.00 0.00 C ATOM 706 O THR A 46 10.649 -2.819 7.474 1.00 0.00 O ATOM 707 CB THR A 46 13.821 -2.164 7.463 1.00 0.00 C ATOM 708 OG1 THR A 46 14.979 -2.934 7.111 1.00 0.00 O ATOM 709 CG2 THR A 46 14.260 -0.906 8.195 1.00 0.00 C ATOM 0 H THR A 46 12.571 -4.518 6.916 1.00 0.00 H new ATOM 0 HA THR A 46 13.243 -2.999 9.366 1.00 0.00 H new ATOM 0 HB THR A 46 13.279 -1.874 6.563 1.00 0.00 H new ATOM 0 HG1 THR A 46 15.575 -2.392 6.553 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.924 -0.325 7.555 1.00 0.00 H new ATOM 0 HG22 THR A 46 13.385 -0.308 8.447 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.787 -1.182 9.109 1.00 0.00 H new ATOM 717 N ASP A 47 11.203 -1.457 9.177 1.00 0.00 N ATOM 718 CA ASP A 47 9.870 -0.867 9.303 1.00 0.00 C ATOM 719 C ASP A 47 9.696 0.342 8.384 1.00 0.00 C ATOM 720 O ASP A 47 8.594 0.878 8.257 1.00 0.00 O ATOM 721 CB ASP A 47 9.611 -0.458 10.758 1.00 0.00 C ATOM 722 CG ASP A 47 10.569 0.613 11.245 1.00 0.00 C ATOM 723 OD1 ASP A 47 11.792 0.347 11.277 1.00 0.00 O ATOM 724 OD2 ASP A 47 10.107 1.715 11.605 1.00 0.00 O ATOM 0 H ASP A 47 11.895 -1.067 9.817 1.00 0.00 H new ATOM 0 HA ASP A 47 9.145 -1.623 9.001 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.588 -0.094 10.852 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.698 -1.336 11.399 1.00 0.00 H new ATOM 729 N GLU A 48 10.778 0.778 7.750 1.00 0.00 N ATOM 730 CA GLU A 48 10.706 1.884 6.804 1.00 0.00 C ATOM 731 C GLU A 48 11.365 1.503 5.483 1.00 0.00 C ATOM 732 O GLU A 48 12.551 1.167 5.444 1.00 0.00 O ATOM 733 CB GLU A 48 11.367 3.145 7.369 1.00 0.00 C ATOM 734 CG GLU A 48 10.725 3.665 8.646 1.00 0.00 C ATOM 735 CD GLU A 48 11.298 4.999 9.079 1.00 0.00 C ATOM 736 OE1 GLU A 48 12.501 5.057 9.404 1.00 0.00 O ATOM 737 OE2 GLU A 48 10.550 5.999 9.103 1.00 0.00 O ATOM 0 H GLU A 48 11.711 0.385 7.873 1.00 0.00 H new ATOM 0 HA GLU A 48 9.652 2.098 6.629 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.419 2.935 7.564 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.333 3.929 6.613 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.650 3.766 8.494 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.867 2.936 9.444 1.00 0.00 H new ATOM 744 N LYS A 49 10.589 1.548 4.409 1.00 0.00 N ATOM 745 CA LYS A 49 11.081 1.206 3.080 1.00 0.00 C ATOM 746 C LYS A 49 10.475 2.116 2.021 1.00 0.00 C ATOM 747 O LYS A 49 9.259 2.281 1.956 1.00 0.00 O ATOM 748 CB LYS A 49 10.757 -0.249 2.734 1.00 0.00 C ATOM 749 CG LYS A 49 11.673 -1.268 3.387 1.00 0.00 C ATOM 750 CD LYS A 49 11.363 -2.662 2.878 1.00 0.00 C ATOM 751 CE LYS A 49 12.399 -3.680 3.320 1.00 0.00 C ATOM 752 NZ LYS A 49 12.141 -5.008 2.708 1.00 0.00 N ATOM 0 H LYS A 49 9.606 1.821 4.433 1.00 0.00 H new ATOM 0 HA LYS A 49 12.163 1.341 3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 49 9.729 -0.460 3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 49 10.809 -0.373 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 49 12.713 -1.020 3.175 1.00 0.00 H new ATOM 0 HG3 LYS A 49 11.552 -1.234 4.470 1.00 0.00 H new ATOM 0 HD2 LYS A 49 10.380 -2.967 3.237 1.00 0.00 H new ATOM 0 HD3 LYS A 49 11.314 -2.646 1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 49 13.394 -3.335 3.040 1.00 0.00 H new ATOM 0 HE3 LYS A 49 12.386 -3.768 4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 12.742 -5.723 3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 11.141 -5.262 2.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 12.359 -4.970 1.692 1.00 0.00 H new ATOM 766 N ILE A 50 11.328 2.702 1.195 1.00 0.00 N ATOM 767 CA ILE A 50 10.881 3.566 0.111 1.00 0.00 C ATOM 768 C ILE A 50 10.595 2.744 -1.145 1.00 0.00 C ATOM 769 O ILE A 50 11.147 1.652 -1.320 1.00 0.00 O ATOM 770 CB ILE A 50 11.933 4.665 -0.193 1.00 0.00 C ATOM 771 CG1 ILE A 50 11.346 5.744 -1.104 1.00 0.00 C ATOM 772 CG2 ILE A 50 13.180 4.063 -0.825 1.00 0.00 C ATOM 773 CD1 ILE A 50 12.281 6.906 -1.356 1.00 0.00 C ATOM 0 H ILE A 50 12.341 2.594 1.255 1.00 0.00 H new ATOM 0 HA ILE A 50 9.959 4.054 0.427 1.00 0.00 H new ATOM 0 HB ILE A 50 12.215 5.127 0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 50 11.077 5.293 -2.059 1.00 0.00 H new ATOM 0 HG13 ILE A 50 10.425 6.121 -0.659 1.00 0.00 H new ATOM 0 HG21 ILE A 50 13.902 4.853 -1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 50 13.620 3.337 -0.142 1.00 0.00 H new ATOM 0 HG23 ILE A 50 12.912 3.567 -1.758 1.00 0.00 H new ATOM 0 HD11 ILE A 50 11.794 7.629 -2.010 1.00 0.00 H new ATOM 0 HD12 ILE A 50 12.531 7.384 -0.409 1.00 0.00 H new ATOM 0 HD13 ILE A 50 13.193 6.543 -1.831 1.00 0.00 H new ATOM 785 N CYS A 51 9.721 3.252 -2.008 1.00 0.00 N ATOM 786 CA CYS A 51 9.409 2.571 -3.256 1.00 0.00 C ATOM 787 C CYS A 51 10.293 3.113 -4.370 1.00 0.00 C ATOM 788 O CYS A 51 10.328 4.317 -4.621 1.00 0.00 O ATOM 789 CB CYS A 51 7.923 2.736 -3.608 1.00 0.00 C ATOM 790 SG CYS A 51 7.440 2.076 -5.232 1.00 0.00 S ATOM 0 H CYS A 51 9.219 4.129 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 51 9.606 1.506 -3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.326 2.243 -2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.673 3.796 -3.574 1.00 0.00 H new ATOM 0 HG CYS A 51 7.192 3.060 -6.044 1.00 0.00 H new ATOM 795 N PRO A 52 11.049 2.234 -5.035 1.00 0.00 N ATOM 796 CA PRO A 52 11.937 2.631 -6.125 1.00 0.00 C ATOM 797 C PRO A 52 11.181 3.285 -7.278 1.00 0.00 C ATOM 798 O PRO A 52 9.990 3.031 -7.474 1.00 0.00 O ATOM 799 CB PRO A 52 12.571 1.312 -6.583 1.00 0.00 C ATOM 800 CG PRO A 52 12.386 0.376 -5.439 1.00 0.00 C ATOM 801 CD PRO A 52 11.109 0.788 -4.770 1.00 0.00 C ATOM 0 HA PRO A 52 12.665 3.374 -5.800 1.00 0.00 H new ATOM 0 HB2 PRO A 52 12.088 0.934 -7.484 1.00 0.00 H new ATOM 0 HB3 PRO A 52 13.627 1.443 -6.819 1.00 0.00 H new ATOM 0 HG2 PRO A 52 12.330 -0.656 -5.785 1.00 0.00 H new ATOM 0 HG3 PRO A 52 13.226 0.435 -4.747 1.00 0.00 H new ATOM 0 HD2 PRO A 52 10.248 0.265 -5.187 1.00 0.00 H new ATOM 0 HD3 PRO A 52 11.126 0.574 -3.701 1.00 0.00 H new ATOM 809 N TYR A 53 11.881 4.146 -8.013 1.00 0.00 N ATOM 810 CA TYR A 53 11.370 4.769 -9.240 1.00 0.00 C ATOM 811 C TYR A 53 10.360 5.896 -8.988 1.00 0.00 C ATOM 812 O TYR A 53 10.094 6.685 -9.895 1.00 0.00 O ATOM 813 CB TYR A 53 10.757 3.717 -10.178 1.00 0.00 C ATOM 814 CG TYR A 53 11.747 2.678 -10.659 1.00 0.00 C ATOM 815 CD1 TYR A 53 12.782 3.031 -11.513 1.00 0.00 C ATOM 816 CD2 TYR A 53 11.645 1.348 -10.262 1.00 0.00 C ATOM 817 CE1 TYR A 53 13.689 2.092 -11.962 1.00 0.00 C ATOM 818 CE2 TYR A 53 12.549 0.404 -10.707 1.00 0.00 C ATOM 819 CZ TYR A 53 13.570 0.780 -11.556 1.00 0.00 C ATOM 820 OH TYR A 53 14.472 -0.158 -12.003 1.00 0.00 O ATOM 0 H TYR A 53 12.829 4.436 -7.774 1.00 0.00 H new ATOM 0 HA TYR A 53 12.237 5.227 -9.717 1.00 0.00 H new ATOM 0 HB2 TYR A 53 9.940 3.215 -9.661 1.00 0.00 H new ATOM 0 HB3 TYR A 53 10.325 4.222 -11.042 1.00 0.00 H new ATOM 0 HD1 TYR A 53 12.880 4.058 -11.832 1.00 0.00 H new ATOM 0 HD2 TYR A 53 10.848 1.050 -9.597 1.00 0.00 H new ATOM 0 HE1 TYR A 53 14.488 2.384 -12.628 1.00 0.00 H new ATOM 0 HE2 TYR A 53 12.457 -0.625 -10.392 1.00 0.00 H new ATOM 0 HH TYR A 53 14.249 -1.033 -11.623 1.00 0.00 H new ATOM 830 N CYS A 54 9.790 5.990 -7.788 1.00 0.00 N ATOM 831 CA CYS A 54 8.778 7.019 -7.538 1.00 0.00 C ATOM 832 C CYS A 54 8.692 7.429 -6.069 1.00 0.00 C ATOM 833 O CYS A 54 7.709 8.050 -5.661 1.00 0.00 O ATOM 834 CB CYS A 54 7.407 6.525 -8.010 1.00 0.00 C ATOM 835 SG CYS A 54 6.841 5.007 -7.198 1.00 0.00 S ATOM 0 H CYS A 54 10.002 5.386 -6.993 1.00 0.00 H new ATOM 0 HA CYS A 54 9.082 7.901 -8.101 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.672 7.311 -7.838 1.00 0.00 H new ATOM 0 HB3 CYS A 54 7.446 6.355 -9.086 1.00 0.00 H new ATOM 0 HG CYS A 54 5.674 4.674 -7.665 1.00 0.00 H new ATOM 840 N SER A 55 9.718 7.103 -5.283 1.00 0.00 N ATOM 841 CA SER A 55 9.714 7.406 -3.855 1.00 0.00 C ATOM 842 C SER A 55 8.571 6.662 -3.150 1.00 0.00 C ATOM 843 O SER A 55 8.153 5.606 -3.613 1.00 0.00 O ATOM 844 CB SER A 55 9.605 8.920 -3.627 1.00 0.00 C ATOM 845 OG SER A 55 10.717 9.605 -4.180 1.00 0.00 O ATOM 0 H SER A 55 10.560 6.630 -5.612 1.00 0.00 H new ATOM 0 HA SER A 55 10.656 7.065 -3.426 1.00 0.00 H new ATOM 0 HB2 SER A 55 8.685 9.293 -4.077 1.00 0.00 H new ATOM 0 HB3 SER A 55 9.543 9.126 -2.558 1.00 0.00 H new ATOM 0 HG SER A 55 10.620 10.567 -4.022 1.00 0.00 H new ATOM 851 N THR A 56 8.103 7.219 -2.030 1.00 0.00 N ATOM 852 CA THR A 56 7.071 6.632 -1.188 1.00 0.00 C ATOM 853 C THR A 56 7.737 5.852 -0.071 1.00 0.00 C ATOM 854 O THR A 56 7.817 4.625 -0.099 1.00 0.00 O ATOM 855 CB THR A 56 6.044 5.742 -1.941 1.00 0.00 C ATOM 856 OG1 THR A 56 5.540 6.423 -3.100 1.00 0.00 O ATOM 857 CG2 THR A 56 4.877 5.391 -1.030 1.00 0.00 C ATOM 0 H THR A 56 8.444 8.114 -1.679 1.00 0.00 H new ATOM 0 HA THR A 56 6.482 7.459 -0.793 1.00 0.00 H new ATOM 0 HB THR A 56 6.555 4.830 -2.249 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.552 7.390 -2.942 1.00 0.00 H new ATOM 0 HG21 THR A 56 4.167 4.767 -1.573 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.245 4.848 -0.159 1.00 0.00 H new ATOM 0 HG23 THR A 56 4.382 6.306 -0.704 1.00 0.00 H new ATOM 865 N LEU A 57 8.286 6.597 0.879 1.00 0.00 N ATOM 866 CA LEU A 57 8.907 6.012 2.049 1.00 0.00 C ATOM 867 C LEU A 57 7.820 5.485 2.965 1.00 0.00 C ATOM 868 O LEU A 57 7.167 6.255 3.666 1.00 0.00 O ATOM 869 CB LEU A 57 9.783 7.054 2.766 1.00 0.00 C ATOM 870 CG LEU A 57 10.788 6.504 3.790 1.00 0.00 C ATOM 871 CD1 LEU A 57 11.863 7.539 4.078 1.00 0.00 C ATOM 872 CD2 LEU A 57 10.100 6.107 5.087 1.00 0.00 C ATOM 0 H LEU A 57 8.311 7.616 0.857 1.00 0.00 H new ATOM 0 HA LEU A 57 9.555 5.187 1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.334 7.616 2.012 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.128 7.761 3.274 1.00 0.00 H new ATOM 0 HG LEU A 57 11.245 5.613 3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 57 12.569 7.138 4.805 1.00 0.00 H new ATOM 0 HD12 LEU A 57 12.391 7.782 3.156 1.00 0.00 H new ATOM 0 HD13 LEU A 57 11.401 8.441 4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 57 10.840 5.722 5.789 1.00 0.00 H new ATOM 0 HD22 LEU A 57 9.608 6.978 5.520 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.357 5.335 4.884 1.00 0.00 H new ATOM 884 N TYR A 58 7.595 4.185 2.902 1.00 0.00 N ATOM 885 CA TYR A 58 6.611 3.535 3.742 1.00 0.00 C ATOM 886 C TYR A 58 7.144 3.402 5.157 1.00 0.00 C ATOM 887 O TYR A 58 8.204 2.821 5.373 1.00 0.00 O ATOM 888 CB TYR A 58 6.254 2.151 3.193 1.00 0.00 C ATOM 889 CG TYR A 58 5.498 2.171 1.884 1.00 0.00 C ATOM 890 CD1 TYR A 58 4.128 2.388 1.860 1.00 0.00 C ATOM 891 CD2 TYR A 58 6.150 1.958 0.675 1.00 0.00 C ATOM 892 CE1 TYR A 58 3.427 2.395 0.672 1.00 0.00 C ATOM 893 CE2 TYR A 58 5.454 1.962 -0.518 1.00 0.00 C ATOM 894 CZ TYR A 58 4.094 2.180 -0.512 1.00 0.00 C ATOM 895 OH TYR A 58 3.399 2.189 -1.697 1.00 0.00 O ATOM 0 H TYR A 58 8.088 3.554 2.270 1.00 0.00 H new ATOM 0 HA TYR A 58 5.710 4.148 3.749 1.00 0.00 H new ATOM 0 HB2 TYR A 58 7.172 1.580 3.059 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.656 1.623 3.935 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.601 2.554 2.788 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.216 1.787 0.668 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.361 2.568 0.671 1.00 0.00 H new ATOM 0 HE2 TYR A 58 5.973 1.795 -1.450 1.00 0.00 H new ATOM 0 HH TYR A 58 2.844 2.995 -1.745 1.00 0.00 H new ATOM 905 N ARG A 59 6.418 3.960 6.107 1.00 0.00 N ATOM 906 CA ARG A 59 6.802 3.871 7.508 1.00 0.00 C ATOM 907 C ARG A 59 5.748 3.118 8.306 1.00 0.00 C ATOM 908 O ARG A 59 4.636 3.609 8.492 1.00 0.00 O ATOM 909 CB ARG A 59 6.987 5.270 8.094 1.00 0.00 C ATOM 910 CG ARG A 59 7.322 5.270 9.576 1.00 0.00 C ATOM 911 CD ARG A 59 7.335 6.679 10.141 1.00 0.00 C ATOM 912 NE ARG A 59 8.324 7.529 9.482 1.00 0.00 N ATOM 913 CZ ARG A 59 8.150 8.831 9.256 1.00 0.00 C ATOM 914 NH1 ARG A 59 7.007 9.422 9.588 1.00 0.00 N ATOM 915 NH2 ARG A 59 9.116 9.543 8.691 1.00 0.00 N ATOM 0 H ARG A 59 5.558 4.481 5.937 1.00 0.00 H new ATOM 0 HA ARG A 59 7.745 3.327 7.570 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.782 5.780 7.550 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.074 5.844 7.937 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.592 4.667 10.116 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.296 4.805 9.730 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.346 7.122 10.030 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.548 6.638 11.209 1.00 0.00 H new ATOM 0 HE ARG A 59 9.198 7.101 9.177 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.258 8.879 10.018 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.879 10.419 9.413 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.994 9.094 8.429 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.981 10.539 8.519 1.00 0.00 H new ATOM 929 N TYR A 60 6.096 1.929 8.769 1.00 0.00 N ATOM 930 CA TYR A 60 5.191 1.143 9.594 1.00 0.00 C ATOM 931 C TYR A 60 5.258 1.621 11.036 1.00 0.00 C ATOM 932 O TYR A 60 6.231 1.356 11.742 1.00 0.00 O ATOM 933 CB TYR A 60 5.547 -0.344 9.519 1.00 0.00 C ATOM 934 CG TYR A 60 4.673 -1.232 10.380 1.00 0.00 C ATOM 935 CD1 TYR A 60 3.330 -1.409 10.082 1.00 0.00 C ATOM 936 CD2 TYR A 60 5.193 -1.899 11.484 1.00 0.00 C ATOM 937 CE1 TYR A 60 2.528 -2.223 10.859 1.00 0.00 C ATOM 938 CE2 TYR A 60 4.396 -2.715 12.265 1.00 0.00 C ATOM 939 CZ TYR A 60 3.064 -2.873 11.948 1.00 0.00 C ATOM 940 OH TYR A 60 2.264 -3.688 12.715 1.00 0.00 O ATOM 0 H TYR A 60 6.997 1.486 8.589 1.00 0.00 H new ATOM 0 HA TYR A 60 4.176 1.275 9.219 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.472 -0.673 8.483 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.587 -0.474 9.820 1.00 0.00 H new ATOM 0 HD1 TYR A 60 2.904 -0.902 9.229 1.00 0.00 H new ATOM 0 HD2 TYR A 60 6.236 -1.778 11.735 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.484 -2.349 10.613 1.00 0.00 H new ATOM 0 HE2 TYR A 60 4.815 -3.226 13.119 1.00 0.00 H new ATOM 0 HH TYR A 60 2.793 -4.073 13.444 1.00 0.00 H new ATOM 950 N ASP A 61 4.233 2.335 11.467 1.00 0.00 N ATOM 951 CA ASP A 61 4.203 2.864 12.822 1.00 0.00 C ATOM 952 C ASP A 61 3.264 2.029 13.688 1.00 0.00 C ATOM 953 O ASP A 61 2.119 1.785 13.312 1.00 0.00 O ATOM 954 CB ASP A 61 3.756 4.327 12.819 1.00 0.00 C ATOM 955 CG ASP A 61 4.039 5.021 14.136 1.00 0.00 C ATOM 956 OD1 ASP A 61 3.443 4.636 15.161 1.00 0.00 O ATOM 957 OD2 ASP A 61 4.871 5.952 14.154 1.00 0.00 O ATOM 0 H ASP A 61 3.414 2.562 10.903 1.00 0.00 H new ATOM 0 HA ASP A 61 5.210 2.812 13.237 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.266 4.858 12.015 1.00 0.00 H new ATOM 0 HB3 ASP A 61 2.688 4.377 12.607 1.00 0.00 H new ATOM 962 N PRO A 62 3.747 1.572 14.856 1.00 0.00 N ATOM 963 CA PRO A 62 2.969 0.726 15.776 1.00 0.00 C ATOM 964 C PRO A 62 1.701 1.397 16.313 1.00 0.00 C ATOM 965 O PRO A 62 0.821 0.724 16.856 1.00 0.00 O ATOM 966 CB PRO A 62 3.940 0.452 16.931 1.00 0.00 C ATOM 967 CG PRO A 62 5.293 0.722 16.372 1.00 0.00 C ATOM 968 CD PRO A 62 5.107 1.816 15.364 1.00 0.00 C ATOM 0 HA PRO A 62 2.612 -0.167 15.263 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.730 1.097 17.784 1.00 0.00 H new ATOM 0 HB3 PRO A 62 3.856 -0.577 17.281 1.00 0.00 H new ATOM 0 HG2 PRO A 62 5.986 1.026 17.156 1.00 0.00 H new ATOM 0 HG3 PRO A 62 5.710 -0.172 15.907 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.197 2.803 15.818 1.00 0.00 H new ATOM 0 HD3 PRO A 62 5.850 1.762 14.569 1.00 0.00 H new ATOM 976 N SER A 63 1.601 2.719 16.172 1.00 0.00 N ATOM 977 CA SER A 63 0.421 3.437 16.643 1.00 0.00 C ATOM 978 C SER A 63 -0.640 3.501 15.545 1.00 0.00 C ATOM 979 O SER A 63 -1.760 3.964 15.769 1.00 0.00 O ATOM 980 CB SER A 63 0.792 4.849 17.108 1.00 0.00 C ATOM 981 OG SER A 63 1.271 5.641 16.034 1.00 0.00 O ATOM 0 H SER A 63 2.314 3.307 15.741 1.00 0.00 H new ATOM 0 HA SER A 63 0.010 2.893 17.494 1.00 0.00 H new ATOM 0 HB2 SER A 63 -0.080 5.327 17.553 1.00 0.00 H new ATOM 0 HB3 SER A 63 1.554 4.789 17.885 1.00 0.00 H new ATOM 0 HG SER A 63 1.936 5.133 15.524 1.00 0.00 H new ATOM 987 N LEU A 64 -0.275 3.035 14.359 1.00 0.00 N ATOM 988 CA LEU A 64 -1.190 3.008 13.231 1.00 0.00 C ATOM 989 C LEU A 64 -1.904 1.663 13.170 1.00 0.00 C ATOM 990 O LEU A 64 -1.833 0.872 14.113 1.00 0.00 O ATOM 991 CB LEU A 64 -0.430 3.281 11.930 1.00 0.00 C ATOM 992 CG LEU A 64 0.232 4.659 11.854 1.00 0.00 C ATOM 993 CD1 LEU A 64 1.091 4.770 10.608 1.00 0.00 C ATOM 994 CD2 LEU A 64 -0.823 5.756 11.869 1.00 0.00 C ATOM 0 H LEU A 64 0.655 2.669 14.154 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.939 3.789 13.360 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.337 2.517 11.806 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.121 3.178 11.093 1.00 0.00 H new ATOM 0 HG LEU A 64 0.873 4.781 12.727 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.553 5.756 10.571 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.868 4.006 10.632 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.470 4.628 9.724 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.336 6.730 11.814 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.487 5.634 11.013 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -1.402 5.691 12.790 1.00 0.00 H new ATOM 1006 N SER A 65 -2.612 1.406 12.080 1.00 0.00 N ATOM 1007 CA SER A 65 -3.362 0.167 11.945 1.00 0.00 C ATOM 1008 C SER A 65 -3.505 -0.222 10.476 1.00 0.00 C ATOM 1009 O SER A 65 -2.988 0.459 9.594 1.00 0.00 O ATOM 1010 CB SER A 65 -4.739 0.314 12.596 1.00 0.00 C ATOM 1011 OG SER A 65 -4.619 0.671 13.966 1.00 0.00 O ATOM 0 H SER A 65 -2.683 2.035 11.280 1.00 0.00 H new ATOM 0 HA SER A 65 -2.815 -0.627 12.454 1.00 0.00 H new ATOM 0 HB2 SER A 65 -5.316 1.073 12.068 1.00 0.00 H new ATOM 0 HB3 SER A 65 -5.289 -0.623 12.507 1.00 0.00 H new ATOM 0 HG SER A 65 -5.512 0.761 14.360 1.00 0.00 H new ATOM 1017 N TYR A 66 -4.213 -1.309 10.219 1.00 0.00 N ATOM 1018 CA TYR A 66 -4.378 -1.805 8.861 1.00 0.00 C ATOM 1019 C TYR A 66 -5.519 -1.075 8.158 1.00 0.00 C ATOM 1020 O TYR A 66 -5.592 -1.050 6.931 1.00 0.00 O ATOM 1021 CB TYR A 66 -4.621 -3.318 8.878 1.00 0.00 C ATOM 1022 CG TYR A 66 -3.437 -4.106 9.409 1.00 0.00 C ATOM 1023 CD1 TYR A 66 -3.196 -4.206 10.775 1.00 0.00 C ATOM 1024 CD2 TYR A 66 -2.554 -4.733 8.541 1.00 0.00 C ATOM 1025 CE1 TYR A 66 -2.107 -4.906 11.258 1.00 0.00 C ATOM 1026 CE2 TYR A 66 -1.464 -5.439 9.016 1.00 0.00 C ATOM 1027 CZ TYR A 66 -1.245 -5.522 10.376 1.00 0.00 C ATOM 1028 OH TYR A 66 -0.156 -6.217 10.854 1.00 0.00 O ATOM 0 H TYR A 66 -4.683 -1.866 10.933 1.00 0.00 H new ATOM 0 HA TYR A 66 -3.462 -1.611 8.302 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -5.497 -3.532 9.491 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -4.850 -3.655 7.867 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -3.871 -3.729 11.470 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -2.721 -4.668 7.476 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -1.932 -4.970 12.322 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.788 -5.923 8.327 1.00 0.00 H new ATOM 0 HH TYR A 66 0.349 -6.591 10.102 1.00 0.00 H new ATOM 1038 N ASN A 67 -6.401 -0.474 8.949 1.00 0.00 N ATOM 1039 CA ASN A 67 -7.500 0.322 8.407 1.00 0.00 C ATOM 1040 C ASN A 67 -7.068 1.767 8.180 1.00 0.00 C ATOM 1041 O ASN A 67 -7.515 2.418 7.238 1.00 0.00 O ATOM 1042 CB ASN A 67 -8.715 0.284 9.339 1.00 0.00 C ATOM 1043 CG ASN A 67 -9.425 -1.058 9.328 1.00 0.00 C ATOM 1044 OD1 ASN A 67 -9.109 -1.948 10.117 1.00 0.00 O ATOM 1045 ND2 ASN A 67 -10.394 -1.209 8.438 1.00 0.00 N ATOM 0 H ASN A 67 -6.378 -0.522 9.968 1.00 0.00 H new ATOM 0 HA ASN A 67 -7.780 -0.114 7.448 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -8.394 0.512 10.356 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -9.417 1.064 9.044 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -10.909 -2.088 8.389 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -10.625 -0.446 7.801 1.00 0.00 H new ATOM 1052 N GLN A 68 -6.200 2.270 9.047 1.00 0.00 N ATOM 1053 CA GLN A 68 -5.703 3.633 8.914 1.00 0.00 C ATOM 1054 C GLN A 68 -4.210 3.608 8.629 1.00 0.00 C ATOM 1055 O GLN A 68 -3.424 3.170 9.468 1.00 0.00 O ATOM 1056 CB GLN A 68 -5.972 4.435 10.189 1.00 0.00 C ATOM 1057 CG GLN A 68 -7.434 4.466 10.622 1.00 0.00 C ATOM 1058 CD GLN A 68 -8.325 5.340 9.748 1.00 0.00 C ATOM 1059 OE1 GLN A 68 -9.269 5.952 10.244 1.00 0.00 O ATOM 1060 NE2 GLN A 68 -8.063 5.390 8.450 1.00 0.00 N ATOM 0 H GLN A 68 -5.827 1.758 9.846 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.225 4.113 8.087 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.375 4.016 10.999 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -5.630 5.459 10.038 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -7.825 3.448 10.617 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -7.489 4.823 11.650 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.272 4.871 8.069 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -8.652 5.948 7.832 1.00 0.00 H new ATOM 1069 N THR A 69 -3.823 4.098 7.462 1.00 0.00 N ATOM 1070 CA THR A 69 -2.442 4.004 7.030 1.00 0.00 C ATOM 1071 C THR A 69 -1.640 5.246 7.417 1.00 0.00 C ATOM 1072 O THR A 69 -0.627 5.147 8.102 1.00 0.00 O ATOM 1073 CB THR A 69 -2.357 3.721 5.507 1.00 0.00 C ATOM 1074 OG1 THR A 69 -0.996 3.675 5.073 1.00 0.00 O ATOM 1075 CG2 THR A 69 -3.127 4.751 4.694 1.00 0.00 C ATOM 0 H THR A 69 -4.445 4.563 6.801 1.00 0.00 H new ATOM 0 HA THR A 69 -1.990 3.161 7.552 1.00 0.00 H new ATOM 0 HB THR A 69 -2.817 2.748 5.338 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.575 4.547 5.223 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.041 4.515 3.633 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.177 4.734 4.986 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.715 5.743 4.880 1.00 0.00 H new ATOM 1083 N ASN A 70 -2.117 6.402 7.011 1.00 0.00 N ATOM 1084 CA ASN A 70 -1.432 7.662 7.269 1.00 0.00 C ATOM 1085 C ASN A 70 -2.449 8.747 7.620 1.00 0.00 C ATOM 1086 O ASN A 70 -3.656 8.502 7.546 1.00 0.00 O ATOM 1087 CB ASN A 70 -0.584 8.074 6.050 1.00 0.00 C ATOM 1088 CG ASN A 70 -1.403 8.314 4.796 1.00 0.00 C ATOM 1089 OD1 ASN A 70 -1.606 7.408 3.995 1.00 0.00 O ATOM 1090 ND2 ASN A 70 -1.870 9.537 4.613 1.00 0.00 N ATOM 0 H ASN A 70 -2.990 6.501 6.493 1.00 0.00 H new ATOM 0 HA ASN A 70 -0.760 7.532 8.117 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -0.031 8.981 6.292 1.00 0.00 H new ATOM 0 HB3 ASN A 70 0.152 7.296 5.850 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -2.421 9.754 3.782 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -1.680 10.264 5.303 1.00 0.00 H new ATOM 1097 N PRO A 71 -1.990 9.952 8.026 1.00 0.00 N ATOM 1098 CA PRO A 71 -2.887 11.064 8.380 1.00 0.00 C ATOM 1099 C PRO A 71 -3.866 11.401 7.258 1.00 0.00 C ATOM 1100 O PRO A 71 -3.527 11.287 6.083 1.00 0.00 O ATOM 1101 CB PRO A 71 -1.935 12.243 8.630 1.00 0.00 C ATOM 1102 CG PRO A 71 -0.628 11.826 8.047 1.00 0.00 C ATOM 1103 CD PRO A 71 -0.577 10.333 8.179 1.00 0.00 C ATOM 0 HA PRO A 71 -3.509 10.817 9.240 1.00 0.00 H new ATOM 0 HB2 PRO A 71 -2.304 13.153 8.157 1.00 0.00 H new ATOM 0 HB3 PRO A 71 -1.841 12.453 9.695 1.00 0.00 H new ATOM 0 HG2 PRO A 71 -0.552 12.129 7.003 1.00 0.00 H new ATOM 0 HG3 PRO A 71 0.203 12.294 8.576 1.00 0.00 H new ATOM 0 HD2 PRO A 71 0.051 9.879 7.413 1.00 0.00 H new ATOM 0 HD3 PRO A 71 -0.176 10.024 9.144 1.00 0.00 H new ATOM 1111 N THR A 72 -5.081 11.803 7.642 1.00 0.00 N ATOM 1112 CA THR A 72 -6.160 12.107 6.693 1.00 0.00 C ATOM 1113 C THR A 72 -6.850 10.818 6.218 1.00 0.00 C ATOM 1114 O THR A 72 -7.999 10.837 5.770 1.00 0.00 O ATOM 1115 CB THR A 72 -5.646 12.930 5.480 1.00 0.00 C ATOM 1116 OG1 THR A 72 -5.032 14.145 5.939 1.00 0.00 O ATOM 1117 CG2 THR A 72 -6.769 13.274 4.511 1.00 0.00 C ATOM 0 H THR A 72 -5.346 11.927 8.619 1.00 0.00 H new ATOM 0 HA THR A 72 -6.892 12.719 7.220 1.00 0.00 H new ATOM 0 HB THR A 72 -4.917 12.314 4.953 1.00 0.00 H new ATOM 0 HG1 THR A 72 -4.708 14.659 5.170 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.367 13.850 3.677 1.00 0.00 H new ATOM 0 HG22 THR A 72 -7.219 12.355 4.134 1.00 0.00 H new ATOM 0 HG23 THR A 72 -7.527 13.864 5.027 1.00 0.00 H new ATOM 1125 N GLY A 73 -6.159 9.695 6.349 1.00 0.00 N ATOM 1126 CA GLY A 73 -6.720 8.430 5.928 1.00 0.00 C ATOM 1127 C GLY A 73 -6.036 7.907 4.690 1.00 0.00 C ATOM 1128 O GLY A 73 -5.292 6.934 4.759 1.00 0.00 O ATOM 0 H GLY A 73 -5.219 9.638 6.740 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -6.623 7.702 6.733 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -7.786 8.550 5.733 1.00 0.00 H new ATOM 1132 N CYS A 74 -6.292 8.576 3.569 1.00 0.00 N ATOM 1133 CA CYS A 74 -5.675 8.248 2.288 1.00 0.00 C ATOM 1134 C CYS A 74 -5.905 6.796 1.878 1.00 0.00 C ATOM 1135 O CYS A 74 -5.057 5.930 2.079 1.00 0.00 O ATOM 1136 CB CYS A 74 -4.183 8.575 2.307 1.00 0.00 C ATOM 1137 SG CYS A 74 -3.836 10.347 2.378 1.00 0.00 S ATOM 0 H CYS A 74 -6.937 9.365 3.524 1.00 0.00 H new ATOM 0 HA CYS A 74 -6.163 8.868 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -3.723 8.088 3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -3.716 8.156 1.416 1.00 0.00 H new ATOM 0 HG CYS A 74 -3.333 10.737 1.244 1.00 0.00 H new ATOM 1143 N LEU A 75 -7.059 6.543 1.285 1.00 0.00 N ATOM 1144 CA LEU A 75 -7.399 5.215 0.809 1.00 0.00 C ATOM 1145 C LEU A 75 -8.077 5.298 -0.548 1.00 0.00 C ATOM 1146 O LEU A 75 -8.847 6.219 -0.815 1.00 0.00 O ATOM 1147 CB LEU A 75 -8.298 4.500 1.822 1.00 0.00 C ATOM 1148 CG LEU A 75 -9.603 5.220 2.171 1.00 0.00 C ATOM 1149 CD1 LEU A 75 -10.753 4.740 1.293 1.00 0.00 C ATOM 1150 CD2 LEU A 75 -9.925 5.029 3.640 1.00 0.00 C ATOM 0 H LEU A 75 -7.780 7.246 1.121 1.00 0.00 H new ATOM 0 HA LEU A 75 -6.481 4.637 0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -8.542 3.512 1.431 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -7.731 4.348 2.740 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.469 6.284 1.978 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -11.665 5.271 1.566 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -10.518 4.936 0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -10.899 3.670 1.438 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -10.855 5.545 3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -10.035 3.966 3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -9.117 5.439 4.246 1.00 0.00 H new ATOM 1162 N TYR A 76 -7.785 4.342 -1.405 1.00 0.00 N ATOM 1163 CA TYR A 76 -8.368 4.314 -2.730 1.00 0.00 C ATOM 1164 C TYR A 76 -9.199 3.052 -2.912 1.00 0.00 C ATOM 1165 O TYR A 76 -8.671 1.972 -3.199 1.00 0.00 O ATOM 1166 CB TYR A 76 -7.277 4.411 -3.800 1.00 0.00 C ATOM 1167 CG TYR A 76 -7.816 4.516 -5.211 1.00 0.00 C ATOM 1168 CD1 TYR A 76 -8.736 5.501 -5.554 1.00 0.00 C ATOM 1169 CD2 TYR A 76 -7.400 3.634 -6.198 1.00 0.00 C ATOM 1170 CE1 TYR A 76 -9.227 5.600 -6.842 1.00 0.00 C ATOM 1171 CE2 TYR A 76 -7.885 3.728 -7.488 1.00 0.00 C ATOM 1172 CZ TYR A 76 -8.798 4.712 -7.806 1.00 0.00 C ATOM 1173 OH TYR A 76 -9.281 4.806 -9.091 1.00 0.00 O ATOM 0 H TYR A 76 -7.146 3.572 -1.207 1.00 0.00 H new ATOM 0 HA TYR A 76 -9.025 5.176 -2.842 1.00 0.00 H new ATOM 0 HB2 TYR A 76 -6.654 5.281 -3.593 1.00 0.00 H new ATOM 0 HB3 TYR A 76 -6.633 3.534 -3.731 1.00 0.00 H new ATOM 0 HD1 TYR A 76 -9.072 6.200 -4.802 1.00 0.00 H new ATOM 0 HD2 TYR A 76 -6.686 2.862 -5.954 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -9.943 6.369 -7.092 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -7.551 3.034 -8.245 1.00 0.00 H new ATOM 0 HH TYR A 76 -8.876 4.106 -9.645 1.00 0.00 H new ATOM 1183 N ASN A 77 -10.496 3.194 -2.706 1.00 0.00 N ATOM 1184 CA ASN A 77 -11.423 2.085 -2.847 1.00 0.00 C ATOM 1185 C ASN A 77 -11.972 2.060 -4.269 1.00 0.00 C ATOM 1186 O ASN A 77 -12.588 3.028 -4.720 1.00 0.00 O ATOM 1187 CB ASN A 77 -12.561 2.226 -1.829 1.00 0.00 C ATOM 1188 CG ASN A 77 -13.407 0.969 -1.681 1.00 0.00 C ATOM 1189 OD1 ASN A 77 -13.592 0.199 -2.625 1.00 0.00 O ATOM 1190 ND2 ASN A 77 -13.918 0.753 -0.478 1.00 0.00 N ATOM 0 H ASN A 77 -10.934 4.075 -2.438 1.00 0.00 H new ATOM 0 HA ASN A 77 -10.904 1.146 -2.655 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -12.139 2.486 -0.858 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -13.204 3.053 -2.128 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -14.488 -0.075 -0.307 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -13.741 1.415 0.278 1.00 0.00 H new