USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 446 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 19 GLN :FLIP amide:sc= 0 X(o=-0.96,f=-0.91) USER MOD Set 1.2: A 20 ASN :FLIP amide:sc= -0.914 F(o=-2!,f=-0.91) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 2:sc= -2.19 USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00235) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 160:sc= 0.891 (180deg=0.458) USER MOD Single : A 33 THR OG1 : rot -76:sc= 0.285 USER MOD Single : A 36 ASN : amide:sc= -4.01! C(o=-4!,f=-3.7!) USER MOD Single : A 37 LYS NZ :NH3+ -136:sc= 1.33 (180deg=0.0392) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 ASN :FLIP amide:sc= -0.0805 F(o=-0.89,f=-0.08) USER MOD Single : A 59 ASN : amide:sc= -0.267 K(o=-0.27,f=-1.6) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ASP A 8 3.396 -7.794 -0.824 1.00 0.00 N ATOM 67 CA ASP A 8 4.098 -6.823 -1.653 1.00 0.00 C ATOM 68 C ASP A 8 4.604 -5.655 -0.813 1.00 0.00 C ATOM 69 O ASP A 8 3.819 -4.834 -0.336 1.00 0.00 O ATOM 70 CB ASP A 8 3.179 -6.308 -2.763 1.00 0.00 C ATOM 71 CG ASP A 8 3.101 -7.262 -3.938 1.00 0.00 C ATOM 72 OD1 ASP A 8 2.430 -8.307 -3.810 1.00 0.00 O ATOM 73 OD2 ASP A 8 3.711 -6.963 -4.987 1.00 0.00 O ATOM 0 HA ASP A 8 4.956 -7.321 -2.104 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.179 -6.151 -2.359 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.539 -5.339 -3.109 1.00 0.00 H new ATOM 78 N TYR A 9 5.918 -5.587 -0.633 1.00 0.00 N ATOM 79 CA TYR A 9 6.529 -4.522 0.153 1.00 0.00 C ATOM 80 C TYR A 9 6.845 -3.312 -0.721 1.00 0.00 C ATOM 81 O TYR A 9 7.112 -3.449 -1.915 1.00 0.00 O ATOM 82 CB TYR A 9 7.806 -5.026 0.828 1.00 0.00 C ATOM 83 CG TYR A 9 7.571 -5.624 2.197 1.00 0.00 C ATOM 84 CD1 TYR A 9 6.443 -6.391 2.458 1.00 0.00 C ATOM 85 CD2 TYR A 9 8.479 -5.422 3.230 1.00 0.00 C ATOM 86 CE1 TYR A 9 6.225 -6.939 3.707 1.00 0.00 C ATOM 87 CE2 TYR A 9 8.270 -5.966 4.482 1.00 0.00 C ATOM 88 CZ TYR A 9 7.141 -6.724 4.716 1.00 0.00 C ATOM 89 OH TYR A 9 6.928 -7.269 5.961 1.00 0.00 O ATOM 0 H TYR A 9 6.581 -6.258 -1.021 1.00 0.00 H new ATOM 0 HA TYR A 9 5.817 -4.217 0.920 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.274 -5.775 0.189 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.510 -4.199 0.918 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.724 -6.562 1.671 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.364 -4.829 3.050 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.342 -7.533 3.893 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.986 -5.799 5.273 1.00 0.00 H new ATOM 0 HH TYR A 9 7.667 -7.024 6.556 1.00 0.00 H new ATOM 99 N CYS A 10 6.814 -2.130 -0.116 1.00 0.00 N ATOM 100 CA CYS A 10 7.097 -0.894 -0.838 1.00 0.00 C ATOM 101 C CYS A 10 7.831 0.101 0.055 1.00 0.00 C ATOM 102 O CYS A 10 7.323 0.505 1.101 1.00 0.00 O ATOM 103 CB CYS A 10 5.799 -0.273 -1.357 1.00 0.00 C ATOM 104 SG CYS A 10 4.886 -1.326 -2.509 1.00 0.00 S ATOM 0 H CYS A 10 6.596 -2.001 0.872 1.00 0.00 H new ATOM 0 HA CYS A 10 7.739 -1.136 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.156 -0.039 -0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.032 0.670 -1.851 1.00 0.00 H new ATOM 0 HG CYS A 10 5.512 -2.456 -2.653 1.00 0.00 H new ATOM 110 N LYS A 11 9.029 0.492 -0.365 1.00 0.00 N ATOM 111 CA LYS A 11 9.835 1.440 0.396 1.00 0.00 C ATOM 112 C LYS A 11 9.457 2.877 0.049 1.00 0.00 C ATOM 113 O LYS A 11 9.395 3.247 -1.124 1.00 0.00 O ATOM 114 CB LYS A 11 11.323 1.212 0.122 1.00 0.00 C ATOM 115 CG LYS A 11 12.234 2.159 0.884 1.00 0.00 C ATOM 116 CD LYS A 11 13.582 1.521 1.174 1.00 0.00 C ATOM 117 CE LYS A 11 14.624 2.566 1.546 1.00 0.00 C ATOM 118 NZ LYS A 11 15.156 3.271 0.348 1.00 0.00 N ATOM 0 H LYS A 11 9.464 0.167 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 11 9.638 1.277 1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 11 11.579 0.185 0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.508 1.324 -0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.379 3.071 0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.758 2.448 1.821 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.479 0.803 1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.919 0.965 0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.182 3.292 2.228 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.445 2.086 2.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.887 3.950 0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.570 2.578 -0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.383 3.778 -0.128 1.00 0.00 H new ATOM 132 N VAL A 12 9.206 3.683 1.075 1.00 0.00 N ATOM 133 CA VAL A 12 8.838 5.080 0.878 1.00 0.00 C ATOM 134 C VAL A 12 10.072 5.950 0.672 1.00 0.00 C ATOM 135 O VAL A 12 10.901 6.092 1.572 1.00 0.00 O ATOM 136 CB VAL A 12 8.034 5.622 2.075 1.00 0.00 C ATOM 137 CG1 VAL A 12 7.685 7.088 1.864 1.00 0.00 C ATOM 138 CG2 VAL A 12 6.778 4.793 2.293 1.00 0.00 C ATOM 0 H VAL A 12 9.251 3.393 2.052 1.00 0.00 H new ATOM 0 HA VAL A 12 8.216 5.121 -0.016 1.00 0.00 H new ATOM 0 HB VAL A 12 8.652 5.545 2.970 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.117 7.454 2.720 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.601 7.669 1.762 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.086 7.193 0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.223 5.190 3.143 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.154 4.835 1.400 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.055 3.758 2.493 1.00 0.00 H new ATOM 148 N ILE A 13 10.188 6.531 -0.517 1.00 0.00 N ATOM 149 CA ILE A 13 11.320 7.390 -0.840 1.00 0.00 C ATOM 150 C ILE A 13 10.934 8.863 -0.762 1.00 0.00 C ATOM 151 O ILE A 13 11.772 9.722 -0.487 1.00 0.00 O ATOM 152 CB ILE A 13 11.871 7.089 -2.247 1.00 0.00 C ATOM 153 CG1 ILE A 13 10.725 6.983 -3.255 1.00 0.00 C ATOM 154 CG2 ILE A 13 12.691 5.807 -2.232 1.00 0.00 C ATOM 155 CD1 ILE A 13 10.181 5.580 -3.406 1.00 0.00 C ATOM 0 H ILE A 13 9.512 6.422 -1.273 1.00 0.00 H new ATOM 0 HA ILE A 13 12.095 7.181 -0.102 1.00 0.00 H new ATOM 0 HB ILE A 13 12.522 7.910 -2.550 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.917 7.646 -2.945 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.072 7.336 -4.226 1.00 0.00 H new ATOM 0 HG21 ILE A 13 13.073 5.608 -3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.526 5.917 -1.540 1.00 0.00 H new ATOM 0 HG23 ILE A 13 12.062 4.976 -1.912 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.372 5.580 -4.136 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.976 4.916 -3.746 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.803 5.231 -2.445 1.00 0.00 H new ATOM 167 N PHE A 14 9.659 9.148 -1.005 1.00 0.00 N ATOM 168 CA PHE A 14 9.160 10.517 -0.962 1.00 0.00 C ATOM 169 C PHE A 14 8.225 10.718 0.227 1.00 0.00 C ATOM 170 O PHE A 14 7.307 9.933 0.467 1.00 0.00 O ATOM 171 CB PHE A 14 8.430 10.858 -2.263 1.00 0.00 C ATOM 172 CG PHE A 14 9.352 11.239 -3.385 1.00 0.00 C ATOM 173 CD1 PHE A 14 10.298 12.238 -3.214 1.00 0.00 C ATOM 174 CD2 PHE A 14 9.273 10.600 -4.612 1.00 0.00 C ATOM 175 CE1 PHE A 14 11.148 12.591 -4.245 1.00 0.00 C ATOM 176 CE2 PHE A 14 10.121 10.948 -5.646 1.00 0.00 C ATOM 177 CZ PHE A 14 11.059 11.946 -5.463 1.00 0.00 C ATOM 0 H PHE A 14 8.953 8.449 -1.234 1.00 0.00 H new ATOM 0 HA PHE A 14 10.014 11.185 -0.847 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.832 10.000 -2.570 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.738 11.679 -2.077 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.372 12.746 -2.264 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.540 9.821 -4.762 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.881 13.370 -4.098 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.051 10.440 -6.597 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.721 12.221 -6.271 1.00 0.00 H new ATOM 187 N PRO A 15 8.462 11.795 0.991 1.00 0.00 N ATOM 188 CA PRO A 15 7.653 12.125 2.168 1.00 0.00 C ATOM 189 C PRO A 15 6.246 12.578 1.795 1.00 0.00 C ATOM 190 O PRO A 15 6.068 13.426 0.919 1.00 0.00 O ATOM 191 CB PRO A 15 8.428 13.271 2.822 1.00 0.00 C ATOM 192 CG PRO A 15 9.196 13.893 1.707 1.00 0.00 C ATOM 193 CD PRO A 15 9.539 12.773 0.765 1.00 0.00 C ATOM 0 HA PRO A 15 7.511 11.263 2.819 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.754 13.990 3.288 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.093 12.904 3.604 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.604 14.658 1.205 1.00 0.00 H new ATOM 0 HG3 PRO A 15 10.097 14.380 2.078 1.00 0.00 H new ATOM 0 HD2 PRO A 15 9.563 13.112 -0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 15 10.519 12.349 0.984 1.00 0.00 H new ATOM 201 N TYR A 16 5.249 12.010 2.464 1.00 0.00 N ATOM 202 CA TYR A 16 3.857 12.355 2.201 1.00 0.00 C ATOM 203 C TYR A 16 3.019 12.243 3.471 1.00 0.00 C ATOM 204 O TYR A 16 2.935 11.178 4.080 1.00 0.00 O ATOM 205 CB TYR A 16 3.281 11.445 1.115 1.00 0.00 C ATOM 206 CG TYR A 16 1.823 11.709 0.814 1.00 0.00 C ATOM 207 CD1 TYR A 16 1.448 12.687 -0.100 1.00 0.00 C ATOM 208 CD2 TYR A 16 0.820 10.983 1.444 1.00 0.00 C ATOM 209 CE1 TYR A 16 0.117 12.933 -0.377 1.00 0.00 C ATOM 210 CE2 TYR A 16 -0.513 11.221 1.172 1.00 0.00 C ATOM 211 CZ TYR A 16 -0.860 12.197 0.261 1.00 0.00 C ATOM 212 OH TYR A 16 -2.187 12.438 -0.012 1.00 0.00 O ATOM 0 H TYR A 16 5.379 11.308 3.193 1.00 0.00 H new ATOM 0 HA TYR A 16 3.824 13.388 1.855 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.861 11.572 0.201 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.397 10.406 1.424 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.210 13.264 -0.602 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.087 10.219 2.159 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.157 13.697 -1.089 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.280 10.646 1.670 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.745 11.833 0.520 1.00 0.00 H new ATOM 222 N GLU A 17 2.400 13.353 3.862 1.00 0.00 N ATOM 223 CA GLU A 17 1.568 13.380 5.060 1.00 0.00 C ATOM 224 C GLU A 17 0.094 13.207 4.703 1.00 0.00 C ATOM 225 O GLU A 17 -0.443 13.936 3.869 1.00 0.00 O ATOM 226 CB GLU A 17 1.769 14.694 5.817 1.00 0.00 C ATOM 227 CG GLU A 17 0.969 15.854 5.248 1.00 0.00 C ATOM 228 CD GLU A 17 1.476 17.202 5.723 1.00 0.00 C ATOM 229 OE1 GLU A 17 1.523 17.420 6.951 1.00 0.00 O ATOM 230 OE2 GLU A 17 1.827 18.038 4.864 1.00 0.00 O ATOM 0 H GLU A 17 2.459 14.243 3.368 1.00 0.00 H new ATOM 0 HA GLU A 17 1.869 12.550 5.699 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.490 14.549 6.861 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.828 14.953 5.804 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.009 15.818 4.159 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.077 15.743 5.533 1.00 0.00 H new ATOM 237 N ALA A 18 -0.552 12.236 5.339 1.00 0.00 N ATOM 238 CA ALA A 18 -1.963 11.967 5.091 1.00 0.00 C ATOM 239 C ALA A 18 -2.815 13.199 5.375 1.00 0.00 C ATOM 240 O ALA A 18 -2.696 13.816 6.433 1.00 0.00 O ATOM 241 CB ALA A 18 -2.433 10.792 5.935 1.00 0.00 C ATOM 0 H ALA A 18 -0.121 11.622 6.030 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.079 11.712 4.037 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.488 10.603 5.739 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.852 9.906 5.680 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.296 11.025 6.991 1.00 0.00 H new ATOM 247 N GLN A 19 -3.674 13.552 4.424 1.00 0.00 N ATOM 248 CA GLN A 19 -4.545 14.712 4.573 1.00 0.00 C ATOM 249 C GLN A 19 -5.708 14.403 5.509 1.00 0.00 C ATOM 250 O GLN A 19 -6.094 15.234 6.330 1.00 0.00 O ATOM 251 CB GLN A 19 -5.077 15.155 3.209 1.00 0.00 C ATOM 252 CG GLN A 19 -6.092 14.195 2.610 1.00 0.00 C ATOM 253 CD GLN A 19 -6.773 14.758 1.379 1.00 0.00 C ATOM 254 OE1 GLN A 19 -7.431 15.901 1.536 1.00 0.00 O flip ATOM 255 NE2 GLN A 19 -6.708 14.173 0.297 1.00 0.00 N flip ATOM 0 H GLN A 19 -3.785 13.051 3.542 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.958 15.522 5.007 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.535 16.139 3.309 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.240 15.262 2.519 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.593 13.261 2.349 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.846 13.955 3.360 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.191 13.297 0.221 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.171 14.565 -0.523 1.00 0.00 H new ATOM 264 N ASN A 20 -6.262 13.202 5.380 1.00 0.00 N ATOM 265 CA ASN A 20 -7.382 12.783 6.215 1.00 0.00 C ATOM 266 C ASN A 20 -7.176 11.361 6.728 1.00 0.00 C ATOM 267 O ASN A 20 -6.353 10.613 6.202 1.00 0.00 O ATOM 268 CB ASN A 20 -8.692 12.868 5.428 1.00 0.00 C ATOM 269 CG ASN A 20 -9.033 14.290 5.026 1.00 0.00 C ATOM 270 OD1 ASN A 20 -8.985 14.565 3.727 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -9.336 15.131 5.873 1.00 0.00 N flip ATOM 0 H ASN A 20 -5.954 12.502 4.705 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.436 13.455 7.071 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.617 12.249 4.534 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.503 12.459 6.032 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.360 14.875 6.860 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.563 16.084 5.587 1.00 0.00 H new ATOM 278 N ASP A 21 -7.931 10.996 7.759 1.00 0.00 N ATOM 279 CA ASP A 21 -7.833 9.663 8.343 1.00 0.00 C ATOM 280 C ASP A 21 -7.630 8.608 7.260 1.00 0.00 C ATOM 281 O ASP A 21 -6.715 7.788 7.342 1.00 0.00 O ATOM 282 CB ASP A 21 -9.090 9.345 9.153 1.00 0.00 C ATOM 283 CG ASP A 21 -9.087 10.013 10.514 1.00 0.00 C ATOM 284 OD1 ASP A 21 -8.748 11.213 10.585 1.00 0.00 O ATOM 285 OD2 ASP A 21 -9.425 9.337 11.508 1.00 0.00 O ATOM 0 H ASP A 21 -8.617 11.604 8.207 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.968 9.647 9.007 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.969 9.668 8.595 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.172 8.266 9.282 1.00 0.00 H new ATOM 290 N ASP A 22 -8.488 8.635 6.247 1.00 0.00 N ATOM 291 CA ASP A 22 -8.404 7.682 5.147 1.00 0.00 C ATOM 292 C ASP A 22 -6.963 7.532 4.668 1.00 0.00 C ATOM 293 O ASP A 22 -6.415 6.430 4.655 1.00 0.00 O ATOM 294 CB ASP A 22 -9.296 8.127 3.988 1.00 0.00 C ATOM 295 CG ASP A 22 -9.450 7.052 2.930 1.00 0.00 C ATOM 296 OD1 ASP A 22 -9.389 5.856 3.285 1.00 0.00 O ATOM 297 OD2 ASP A 22 -9.633 7.406 1.747 1.00 0.00 O ATOM 0 H ASP A 22 -9.251 9.307 6.165 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.751 6.714 5.510 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.279 8.397 4.373 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.875 9.023 3.533 1.00 0.00 H new ATOM 302 N GLU A 23 -6.357 8.647 4.273 1.00 0.00 N ATOM 303 CA GLU A 23 -4.981 8.638 3.791 1.00 0.00 C ATOM 304 C GLU A 23 -4.035 8.089 4.855 1.00 0.00 C ATOM 305 O GLU A 23 -4.409 7.945 6.020 1.00 0.00 O ATOM 306 CB GLU A 23 -4.549 10.050 3.389 1.00 0.00 C ATOM 307 CG GLU A 23 -5.255 10.572 2.149 1.00 0.00 C ATOM 308 CD GLU A 23 -6.738 10.799 2.374 1.00 0.00 C ATOM 309 OE1 GLU A 23 -7.094 11.814 3.008 1.00 0.00 O ATOM 310 OE2 GLU A 23 -7.542 9.961 1.916 1.00 0.00 O ATOM 0 H GLU A 23 -6.797 9.567 4.277 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.934 7.988 2.917 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.741 10.730 4.219 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.473 10.056 3.214 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.791 11.508 1.838 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.120 9.863 1.333 1.00 0.00 H new ATOM 317 N LEU A 24 -2.808 7.784 4.447 1.00 0.00 N ATOM 318 CA LEU A 24 -1.807 7.250 5.364 1.00 0.00 C ATOM 319 C LEU A 24 -0.554 8.120 5.369 1.00 0.00 C ATOM 320 O LEU A 24 0.000 8.436 4.316 1.00 0.00 O ATOM 321 CB LEU A 24 -1.445 5.816 4.976 1.00 0.00 C ATOM 322 CG LEU A 24 -0.186 5.242 5.626 1.00 0.00 C ATOM 323 CD1 LEU A 24 -0.531 4.538 6.930 1.00 0.00 C ATOM 324 CD2 LEU A 24 0.519 4.287 4.674 1.00 0.00 C ATOM 0 H LEU A 24 -2.482 7.897 3.487 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.232 7.252 6.368 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.286 5.170 5.227 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.322 5.774 3.894 1.00 0.00 H new ATOM 0 HG LEU A 24 0.491 6.066 5.850 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.378 4.136 7.378 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.990 5.249 7.617 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.228 3.724 6.731 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.413 3.889 5.154 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.152 3.467 4.418 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.802 4.821 3.767 1.00 0.00 H new ATOM 336 N THR A 25 -0.110 8.502 6.562 1.00 0.00 N ATOM 337 CA THR A 25 1.078 9.334 6.705 1.00 0.00 C ATOM 338 C THR A 25 2.350 8.510 6.537 1.00 0.00 C ATOM 339 O THR A 25 2.625 7.609 7.330 1.00 0.00 O ATOM 340 CB THR A 25 1.112 10.035 8.076 1.00 0.00 C ATOM 341 OG1 THR A 25 -0.220 10.348 8.499 1.00 0.00 O ATOM 342 CG2 THR A 25 1.941 11.309 8.012 1.00 0.00 C ATOM 0 H THR A 25 -0.556 8.248 7.444 1.00 0.00 H new ATOM 0 HA THR A 25 1.031 10.089 5.920 1.00 0.00 H new ATOM 0 HB THR A 25 1.572 9.357 8.795 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.190 10.792 9.372 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.950 11.787 8.992 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.962 11.065 7.718 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.506 11.990 7.281 1.00 0.00 H new ATOM 350 N ILE A 26 3.121 8.824 5.502 1.00 0.00 N ATOM 351 CA ILE A 26 4.364 8.113 5.232 1.00 0.00 C ATOM 352 C ILE A 26 5.546 9.075 5.176 1.00 0.00 C ATOM 353 O ILE A 26 5.425 10.199 4.687 1.00 0.00 O ATOM 354 CB ILE A 26 4.290 7.331 3.908 1.00 0.00 C ATOM 355 CG1 ILE A 26 4.103 8.293 2.732 1.00 0.00 C ATOM 356 CG2 ILE A 26 3.156 6.317 3.954 1.00 0.00 C ATOM 357 CD1 ILE A 26 4.025 7.599 1.390 1.00 0.00 C ATOM 0 H ILE A 26 2.907 9.566 4.836 1.00 0.00 H new ATOM 0 HA ILE A 26 4.509 7.409 6.052 1.00 0.00 H new ATOM 0 HB ILE A 26 5.228 6.793 3.768 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.192 8.870 2.887 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.931 9.002 2.718 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.117 5.772 3.011 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.328 5.616 4.771 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.211 6.835 4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.892 8.342 0.603 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.946 7.044 1.213 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.180 6.910 1.385 1.00 0.00 H new ATOM 369 N LYS A 27 6.691 8.626 5.678 1.00 0.00 N ATOM 370 CA LYS A 27 7.898 9.444 5.683 1.00 0.00 C ATOM 371 C LYS A 27 8.985 8.816 4.817 1.00 0.00 C ATOM 372 O LYS A 27 8.924 7.631 4.492 1.00 0.00 O ATOM 373 CB LYS A 27 8.412 9.624 7.114 1.00 0.00 C ATOM 374 CG LYS A 27 7.390 10.240 8.054 1.00 0.00 C ATOM 375 CD LYS A 27 6.542 9.176 8.730 1.00 0.00 C ATOM 376 CE LYS A 27 5.208 9.740 9.197 1.00 0.00 C ATOM 377 NZ LYS A 27 4.205 8.666 9.435 1.00 0.00 N ATOM 0 H LYS A 27 6.809 7.699 6.087 1.00 0.00 H new ATOM 0 HA LYS A 27 7.646 10.420 5.268 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.716 8.654 7.507 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.302 10.253 7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.902 10.834 8.811 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.746 10.921 7.497 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.368 8.353 8.037 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.083 8.765 9.582 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.356 10.309 10.115 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.826 10.435 8.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.451 9.026 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.794 8.368 8.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.668 7.853 9.889 1.00 0.00 H new ATOM 391 N GLU A 28 9.979 9.618 4.448 1.00 0.00 N ATOM 392 CA GLU A 28 11.080 9.139 3.620 1.00 0.00 C ATOM 393 C GLU A 28 11.983 8.195 4.409 1.00 0.00 C ATOM 394 O GLU A 28 12.619 8.596 5.383 1.00 0.00 O ATOM 395 CB GLU A 28 11.897 10.317 3.087 1.00 0.00 C ATOM 396 CG GLU A 28 13.153 9.899 2.342 1.00 0.00 C ATOM 397 CD GLU A 28 13.877 11.073 1.713 1.00 0.00 C ATOM 398 OE1 GLU A 28 13.414 11.562 0.662 1.00 0.00 O ATOM 399 OE2 GLU A 28 14.907 11.504 2.273 1.00 0.00 O ATOM 0 H GLU A 28 10.045 10.602 4.709 1.00 0.00 H new ATOM 0 HA GLU A 28 10.656 8.590 2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.271 10.911 2.421 1.00 0.00 H new ATOM 0 HB3 GLU A 28 12.177 10.961 3.921 1.00 0.00 H new ATOM 0 HG2 GLU A 28 13.826 9.389 3.031 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.888 9.182 1.565 1.00 0.00 H new ATOM 406 N GLY A 29 12.033 6.937 3.981 1.00 0.00 N ATOM 407 CA GLY A 29 12.859 5.955 4.658 1.00 0.00 C ATOM 408 C GLY A 29 12.045 4.996 5.504 1.00 0.00 C ATOM 409 O GLY A 29 12.444 4.645 6.614 1.00 0.00 O ATOM 0 H GLY A 29 11.516 6.581 3.177 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.426 5.390 3.918 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.583 6.468 5.291 1.00 0.00 H new ATOM 413 N ASP A 30 10.900 4.573 4.979 1.00 0.00 N ATOM 414 CA ASP A 30 10.027 3.649 5.694 1.00 0.00 C ATOM 415 C ASP A 30 9.282 2.742 4.720 1.00 0.00 C ATOM 416 O ASP A 30 8.728 3.207 3.724 1.00 0.00 O ATOM 417 CB ASP A 30 9.028 4.422 6.557 1.00 0.00 C ATOM 418 CG ASP A 30 9.694 5.134 7.718 1.00 0.00 C ATOM 419 OD1 ASP A 30 9.957 4.474 8.746 1.00 0.00 O ATOM 420 OD2 ASP A 30 9.954 6.349 7.598 1.00 0.00 O ATOM 0 H ASP A 30 10.555 4.855 4.061 1.00 0.00 H new ATOM 0 HA ASP A 30 10.647 3.027 6.339 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.507 5.152 5.938 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.275 3.734 6.941 1.00 0.00 H new ATOM 425 N ILE A 31 9.273 1.447 5.015 1.00 0.00 N ATOM 426 CA ILE A 31 8.596 0.475 4.165 1.00 0.00 C ATOM 427 C ILE A 31 7.133 0.319 4.565 1.00 0.00 C ATOM 428 O ILE A 31 6.783 0.443 5.739 1.00 0.00 O ATOM 429 CB ILE A 31 9.283 -0.902 4.227 1.00 0.00 C ATOM 430 CG1 ILE A 31 10.694 -0.820 3.640 1.00 0.00 C ATOM 431 CG2 ILE A 31 8.455 -1.941 3.485 1.00 0.00 C ATOM 432 CD1 ILE A 31 11.723 -0.287 4.613 1.00 0.00 C ATOM 0 H ILE A 31 9.727 1.046 5.836 1.00 0.00 H new ATOM 0 HA ILE A 31 8.653 0.855 3.145 1.00 0.00 H new ATOM 0 HB ILE A 31 9.361 -1.205 5.271 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.999 -1.812 3.308 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.675 -0.181 2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.954 -2.909 3.538 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.469 -2.015 3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.349 -1.644 2.442 1.00 0.00 H new ATOM 0 HD11 ILE A 31 12.699 -0.256 4.129 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.441 0.718 4.926 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.771 -0.939 5.486 1.00 0.00 H new ATOM 444 N VAL A 32 6.282 0.045 3.582 1.00 0.00 N ATOM 445 CA VAL A 32 4.856 -0.131 3.832 1.00 0.00 C ATOM 446 C VAL A 32 4.339 -1.412 3.186 1.00 0.00 C ATOM 447 O VAL A 32 4.434 -1.591 1.971 1.00 0.00 O ATOM 448 CB VAL A 32 4.042 1.063 3.301 1.00 0.00 C ATOM 449 CG1 VAL A 32 2.551 0.807 3.462 1.00 0.00 C ATOM 450 CG2 VAL A 32 4.450 2.344 4.013 1.00 0.00 C ATOM 0 H VAL A 32 6.555 -0.060 2.605 1.00 0.00 H new ATOM 0 HA VAL A 32 4.729 -0.196 4.913 1.00 0.00 H new ATOM 0 HB VAL A 32 4.254 1.181 2.238 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.992 1.662 3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.273 -0.087 2.903 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.319 0.662 4.517 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.865 3.178 3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.268 2.239 5.083 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.510 2.534 3.842 1.00 0.00 H new ATOM 460 N THR A 33 3.791 -2.303 4.007 1.00 0.00 N ATOM 461 CA THR A 33 3.259 -3.568 3.517 1.00 0.00 C ATOM 462 C THR A 33 1.985 -3.352 2.707 1.00 0.00 C ATOM 463 O THR A 33 0.936 -3.019 3.259 1.00 0.00 O ATOM 464 CB THR A 33 2.959 -4.538 4.675 1.00 0.00 C ATOM 465 OG1 THR A 33 4.151 -4.783 5.430 1.00 0.00 O ATOM 466 CG2 THR A 33 2.405 -5.854 4.150 1.00 0.00 C ATOM 0 H THR A 33 3.704 -2.171 5.015 1.00 0.00 H new ATOM 0 HA THR A 33 4.024 -4.005 2.876 1.00 0.00 H new ATOM 0 HB THR A 33 2.209 -4.079 5.319 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.730 -5.401 4.936 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.201 -6.522 4.986 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.482 -5.667 3.601 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.135 -6.317 3.485 1.00 0.00 H new ATOM 474 N LEU A 34 2.084 -3.544 1.396 1.00 0.00 N ATOM 475 CA LEU A 34 0.938 -3.371 0.510 1.00 0.00 C ATOM 476 C LEU A 34 -0.208 -4.292 0.915 1.00 0.00 C ATOM 477 O LEU A 34 -0.159 -5.500 0.679 1.00 0.00 O ATOM 478 CB LEU A 34 1.343 -3.648 -0.939 1.00 0.00 C ATOM 479 CG LEU A 34 0.517 -2.941 -2.014 1.00 0.00 C ATOM 480 CD1 LEU A 34 0.740 -1.438 -1.956 1.00 0.00 C ATOM 481 CD2 LEU A 34 0.864 -3.481 -3.394 1.00 0.00 C ATOM 0 H LEU A 34 2.945 -3.819 0.923 1.00 0.00 H new ATOM 0 HA LEU A 34 0.597 -2.339 0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.387 -3.361 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.284 -4.723 -1.112 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.538 -3.138 -1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.144 -0.952 -2.728 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.441 -1.063 -0.977 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.795 -1.220 -2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.267 -2.967 -4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.922 -3.314 -3.594 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.652 -4.550 -3.431 1.00 0.00 H new ATOM 493 N ILE A 35 -1.238 -3.714 1.523 1.00 0.00 N ATOM 494 CA ILE A 35 -2.398 -4.483 1.957 1.00 0.00 C ATOM 495 C ILE A 35 -3.222 -4.956 0.764 1.00 0.00 C ATOM 496 O ILE A 35 -3.360 -6.156 0.529 1.00 0.00 O ATOM 497 CB ILE A 35 -3.300 -3.660 2.896 1.00 0.00 C ATOM 498 CG1 ILE A 35 -2.576 -3.374 4.213 1.00 0.00 C ATOM 499 CG2 ILE A 35 -4.607 -4.394 3.152 1.00 0.00 C ATOM 500 CD1 ILE A 35 -2.195 -4.623 4.977 1.00 0.00 C ATOM 0 H ILE A 35 -1.293 -2.716 1.726 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.018 -5.349 2.499 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.528 -2.709 2.415 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.675 -2.796 4.005 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.215 -2.754 4.842 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.234 -3.800 3.817 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.127 -4.551 2.207 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.398 -5.358 3.615 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.686 -4.344 5.899 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.094 -5.191 5.216 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.531 -5.235 4.366 1.00 0.00 H new ATOM 512 N ASN A 36 -3.765 -4.004 0.013 1.00 0.00 N ATOM 513 CA ASN A 36 -4.575 -4.323 -1.158 1.00 0.00 C ATOM 514 C ASN A 36 -4.305 -3.338 -2.291 1.00 0.00 C ATOM 515 O ASN A 36 -4.153 -2.138 -2.062 1.00 0.00 O ATOM 516 CB ASN A 36 -6.061 -4.306 -0.795 1.00 0.00 C ATOM 517 CG ASN A 36 -6.398 -5.287 0.311 1.00 0.00 C ATOM 518 OD1 ASN A 36 -7.057 -4.934 1.289 1.00 0.00 O ATOM 519 ND2 ASN A 36 -5.945 -6.526 0.161 1.00 0.00 N ATOM 0 H ASN A 36 -3.659 -3.006 0.194 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.302 -5.322 -1.497 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.345 -3.301 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.651 -4.544 -1.680 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -6.139 -7.230 0.873 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -5.403 -6.774 -0.666 1.00 0.00 H new ATOM 526 N LYS A 37 -4.247 -3.853 -3.514 1.00 0.00 N ATOM 527 CA LYS A 37 -3.997 -3.021 -4.685 1.00 0.00 C ATOM 528 C LYS A 37 -5.153 -2.054 -4.921 1.00 0.00 C ATOM 529 O LYS A 37 -6.235 -2.215 -4.356 1.00 0.00 O ATOM 530 CB LYS A 37 -3.788 -3.895 -5.923 1.00 0.00 C ATOM 531 CG LYS A 37 -2.388 -4.475 -6.029 1.00 0.00 C ATOM 532 CD LYS A 37 -1.463 -3.560 -6.813 1.00 0.00 C ATOM 533 CE LYS A 37 -0.107 -4.207 -7.048 1.00 0.00 C ATOM 534 NZ LYS A 37 0.977 -3.194 -7.172 1.00 0.00 N ATOM 0 H LYS A 37 -4.370 -4.844 -3.720 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.092 -2.441 -4.501 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.510 -4.711 -5.907 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.995 -3.303 -6.814 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.983 -4.634 -5.030 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.433 -5.450 -6.514 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.920 -3.313 -7.771 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.331 -2.623 -6.271 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.120 -4.883 -6.224 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.145 -4.811 -7.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.598 -3.446 -7.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.559 -2.257 -7.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.532 -3.171 -6.293 1.00 0.00 H new ATOM 548 N ASP A 38 -4.917 -1.051 -5.760 1.00 0.00 N ATOM 549 CA ASP A 38 -5.940 -0.060 -6.073 1.00 0.00 C ATOM 550 C ASP A 38 -6.701 -0.445 -7.338 1.00 0.00 C ATOM 551 O ASP A 38 -6.235 -1.267 -8.129 1.00 0.00 O ATOM 552 CB ASP A 38 -5.306 1.321 -6.246 1.00 0.00 C ATOM 553 CG ASP A 38 -6.326 2.386 -6.598 1.00 0.00 C ATOM 554 OD1 ASP A 38 -6.941 2.950 -5.669 1.00 0.00 O ATOM 555 OD2 ASP A 38 -6.507 2.657 -7.804 1.00 0.00 O ATOM 0 H ASP A 38 -4.027 -0.903 -6.235 1.00 0.00 H new ATOM 0 HA ASP A 38 -6.645 -0.027 -5.242 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.796 1.601 -5.325 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.549 1.275 -7.029 1.00 0.00 H new ATOM 560 N CYS A 39 -7.873 0.152 -7.521 1.00 0.00 N ATOM 561 CA CYS A 39 -8.701 -0.131 -8.689 1.00 0.00 C ATOM 562 C CYS A 39 -7.896 0.025 -9.976 1.00 0.00 C ATOM 563 O CYS A 39 -6.824 0.632 -9.979 1.00 0.00 O ATOM 564 CB CYS A 39 -9.915 0.799 -8.717 1.00 0.00 C ATOM 565 SG CYS A 39 -11.072 0.541 -7.352 1.00 0.00 S ATOM 0 H CYS A 39 -8.272 0.835 -6.877 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.045 -1.163 -8.619 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -9.569 1.832 -8.695 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.444 0.660 -9.660 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.064 1.374 -7.460 1.00 0.00 H new ATOM 571 N ILE A 40 -8.419 -0.527 -11.065 1.00 0.00 N ATOM 572 CA ILE A 40 -7.749 -0.450 -12.357 1.00 0.00 C ATOM 573 C ILE A 40 -6.963 0.850 -12.492 1.00 0.00 C ATOM 574 O ILE A 40 -5.926 0.894 -13.154 1.00 0.00 O ATOM 575 CB ILE A 40 -8.755 -0.551 -13.520 1.00 0.00 C ATOM 576 CG1 ILE A 40 -9.909 -1.483 -13.144 1.00 0.00 C ATOM 577 CG2 ILE A 40 -8.059 -1.043 -14.780 1.00 0.00 C ATOM 578 CD1 ILE A 40 -11.101 -0.760 -12.556 1.00 0.00 C ATOM 0 H ILE A 40 -9.305 -1.033 -11.079 1.00 0.00 H new ATOM 0 HA ILE A 40 -7.062 -1.295 -12.407 1.00 0.00 H new ATOM 0 HB ILE A 40 -9.162 0.441 -13.717 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.227 -2.030 -14.031 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.551 -2.221 -12.426 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.782 -1.109 -15.593 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.268 -0.346 -15.054 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -7.628 -2.027 -14.597 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -11.881 -1.482 -12.313 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -10.798 -0.235 -11.650 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -11.485 -0.042 -13.281 1.00 0.00 H new ATOM 590 N ASP A 41 -7.463 1.905 -11.859 1.00 0.00 N ATOM 591 CA ASP A 41 -6.806 3.207 -11.905 1.00 0.00 C ATOM 592 C ASP A 41 -5.493 3.180 -11.129 1.00 0.00 C ATOM 593 O ASP A 41 -5.464 2.831 -9.949 1.00 0.00 O ATOM 594 CB ASP A 41 -7.727 4.287 -11.336 1.00 0.00 C ATOM 595 CG ASP A 41 -9.026 4.407 -12.110 1.00 0.00 C ATOM 596 OD1 ASP A 41 -9.676 3.367 -12.344 1.00 0.00 O ATOM 597 OD2 ASP A 41 -9.392 5.542 -12.480 1.00 0.00 O ATOM 0 H ASP A 41 -8.321 1.885 -11.308 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.587 3.440 -12.947 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.948 4.059 -10.293 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.209 5.246 -11.350 1.00 0.00 H new ATOM 602 N VAL A 42 -4.408 3.552 -11.801 1.00 0.00 N ATOM 603 CA VAL A 42 -3.091 3.571 -11.175 1.00 0.00 C ATOM 604 C VAL A 42 -2.812 4.920 -10.522 1.00 0.00 C ATOM 605 O VAL A 42 -3.390 5.937 -10.903 1.00 0.00 O ATOM 606 CB VAL A 42 -1.979 3.268 -12.197 1.00 0.00 C ATOM 607 CG1 VAL A 42 -0.613 3.310 -11.529 1.00 0.00 C ATOM 608 CG2 VAL A 42 -2.217 1.918 -12.858 1.00 0.00 C ATOM 0 H VAL A 42 -4.415 3.844 -12.778 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.093 2.794 -10.410 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.002 4.035 -12.971 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.160 3.093 -12.267 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.445 4.301 -11.107 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.574 2.566 -10.734 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.422 1.720 -13.577 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.222 1.137 -12.098 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.178 1.929 -13.373 1.00 0.00 H new ATOM 618 N GLY A 43 -1.921 4.921 -9.536 1.00 0.00 N ATOM 619 CA GLY A 43 -1.580 6.151 -8.845 1.00 0.00 C ATOM 620 C GLY A 43 -1.955 6.116 -7.377 1.00 0.00 C ATOM 621 O GLY A 43 -1.484 6.935 -6.589 1.00 0.00 O ATOM 0 H GLY A 43 -1.429 4.092 -9.203 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.509 6.332 -8.939 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.088 6.987 -9.326 1.00 0.00 H new ATOM 625 N TRP A 44 -2.806 5.165 -7.009 1.00 0.00 N ATOM 626 CA TRP A 44 -3.246 5.027 -5.625 1.00 0.00 C ATOM 627 C TRP A 44 -2.996 3.613 -5.113 1.00 0.00 C ATOM 628 O TRP A 44 -3.001 2.654 -5.884 1.00 0.00 O ATOM 629 CB TRP A 44 -4.731 5.371 -5.504 1.00 0.00 C ATOM 630 CG TRP A 44 -5.081 6.708 -6.085 1.00 0.00 C ATOM 631 CD1 TRP A 44 -5.647 6.948 -7.305 1.00 0.00 C ATOM 632 CD2 TRP A 44 -4.886 7.986 -5.472 1.00 0.00 C ATOM 633 NE1 TRP A 44 -5.815 8.300 -7.486 1.00 0.00 N ATOM 634 CE2 TRP A 44 -5.356 8.959 -6.376 1.00 0.00 C ATOM 635 CE3 TRP A 44 -4.361 8.405 -4.246 1.00 0.00 C ATOM 636 CZ2 TRP A 44 -5.316 10.321 -6.091 1.00 0.00 C ATOM 637 CZ3 TRP A 44 -4.321 9.757 -3.965 1.00 0.00 C ATOM 638 CH2 TRP A 44 -4.797 10.702 -4.884 1.00 0.00 C ATOM 0 H TRP A 44 -3.205 4.478 -7.649 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.668 5.722 -5.015 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -5.317 4.601 -6.005 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -5.016 5.354 -4.452 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.922 6.188 -8.021 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.217 8.741 -8.313 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.993 7.684 -3.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.682 11.051 -6.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.916 10.091 -3.021 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.753 11.752 -4.634 1.00 0.00 H new ATOM 649 N TRP A 45 -2.777 3.491 -3.809 1.00 0.00 N ATOM 650 CA TRP A 45 -2.525 2.193 -3.194 1.00 0.00 C ATOM 651 C TRP A 45 -2.751 2.250 -1.688 1.00 0.00 C ATOM 652 O TRP A 45 -2.633 3.311 -1.074 1.00 0.00 O ATOM 653 CB TRP A 45 -1.096 1.734 -3.491 1.00 0.00 C ATOM 654 CG TRP A 45 -0.957 1.040 -4.812 1.00 0.00 C ATOM 655 CD1 TRP A 45 -1.950 0.434 -5.528 1.00 0.00 C ATOM 656 CD2 TRP A 45 0.245 0.881 -5.574 1.00 0.00 C ATOM 657 NE1 TRP A 45 -1.437 -0.093 -6.689 1.00 0.00 N ATOM 658 CE2 TRP A 45 -0.094 0.168 -6.741 1.00 0.00 C ATOM 659 CE3 TRP A 45 1.573 1.272 -5.385 1.00 0.00 C ATOM 660 CZ2 TRP A 45 0.849 -0.160 -7.712 1.00 0.00 C ATOM 661 CZ3 TRP A 45 2.507 0.945 -6.349 1.00 0.00 C ATOM 662 CH2 TRP A 45 2.142 0.235 -7.501 1.00 0.00 C ATOM 0 H TRP A 45 -2.769 4.275 -3.157 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.226 1.475 -3.620 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.433 2.599 -3.472 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.766 1.062 -2.699 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.985 0.377 -5.226 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -1.971 -0.597 -7.397 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.864 1.820 -4.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 0.570 -0.707 -8.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 3.536 1.242 -6.213 1.00 0.00 H new ATOM 0 HH2 TRP A 45 2.896 -0.005 -8.236 1.00 0.00 H new ATOM 673 N GLU A 46 -3.075 1.104 -1.098 1.00 0.00 N ATOM 674 CA GLU A 46 -3.318 1.027 0.338 1.00 0.00 C ATOM 675 C GLU A 46 -2.258 0.169 1.024 1.00 0.00 C ATOM 676 O GLU A 46 -1.833 -0.855 0.491 1.00 0.00 O ATOM 677 CB GLU A 46 -4.710 0.453 0.612 1.00 0.00 C ATOM 678 CG GLU A 46 -5.340 0.972 1.893 1.00 0.00 C ATOM 679 CD GLU A 46 -6.672 0.312 2.197 1.00 0.00 C ATOM 680 OE1 GLU A 46 -6.871 -0.844 1.769 1.00 0.00 O ATOM 681 OE2 GLU A 46 -7.514 0.952 2.861 1.00 0.00 O ATOM 0 H GLU A 46 -3.175 0.217 -1.591 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.263 2.037 0.745 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.364 0.691 -0.227 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.642 -0.634 0.665 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.656 0.802 2.725 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.483 2.050 1.813 1.00 0.00 H new ATOM 688 N GLY A 47 -1.835 0.597 2.210 1.00 0.00 N ATOM 689 CA GLY A 47 -0.828 -0.142 2.949 1.00 0.00 C ATOM 690 C GLY A 47 -0.937 0.070 4.446 1.00 0.00 C ATOM 691 O GLY A 47 -1.689 0.928 4.904 1.00 0.00 O ATOM 0 H GLY A 47 -2.172 1.442 2.672 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.926 -1.205 2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.163 0.164 2.613 1.00 0.00 H new ATOM 695 N GLU A 48 -0.185 -0.717 5.209 1.00 0.00 N ATOM 696 CA GLU A 48 -0.202 -0.613 6.663 1.00 0.00 C ATOM 697 C GLU A 48 1.144 -0.123 7.190 1.00 0.00 C ATOM 698 O GLU A 48 2.185 -0.723 6.920 1.00 0.00 O ATOM 699 CB GLU A 48 -0.546 -1.966 7.290 1.00 0.00 C ATOM 700 CG GLU A 48 -1.272 -1.855 8.620 1.00 0.00 C ATOM 701 CD GLU A 48 -2.010 -3.126 8.990 1.00 0.00 C ATOM 702 OE1 GLU A 48 -2.760 -3.646 8.137 1.00 0.00 O ATOM 703 OE2 GLU A 48 -1.838 -3.602 10.132 1.00 0.00 O ATOM 0 H GLU A 48 0.443 -1.433 4.844 1.00 0.00 H new ATOM 0 HA GLU A 48 -0.967 0.112 6.940 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.165 -2.532 6.594 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.373 -2.534 7.434 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.553 -1.616 9.403 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.981 -1.028 8.575 1.00 0.00 H new ATOM 710 N LEU A 49 1.115 0.971 7.943 1.00 0.00 N ATOM 711 CA LEU A 49 2.332 1.543 8.509 1.00 0.00 C ATOM 712 C LEU A 49 2.069 2.121 9.895 1.00 0.00 C ATOM 713 O LEU A 49 1.268 3.041 10.053 1.00 0.00 O ATOM 714 CB LEU A 49 2.883 2.631 7.586 1.00 0.00 C ATOM 715 CG LEU A 49 4.179 3.303 8.041 1.00 0.00 C ATOM 716 CD1 LEU A 49 5.361 2.365 7.855 1.00 0.00 C ATOM 717 CD2 LEU A 49 4.402 4.602 7.281 1.00 0.00 C ATOM 0 H LEU A 49 0.262 1.480 8.176 1.00 0.00 H new ATOM 0 HA LEU A 49 3.070 0.746 8.603 1.00 0.00 H new ATOM 0 HB2 LEU A 49 3.050 2.194 6.601 1.00 0.00 H new ATOM 0 HB3 LEU A 49 2.120 3.400 7.468 1.00 0.00 H new ATOM 0 HG LEU A 49 4.091 3.537 9.102 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.274 2.861 8.184 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.205 1.462 8.445 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.452 2.099 6.802 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.329 5.066 7.618 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.469 4.392 6.213 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.569 5.280 7.466 1.00 0.00 H new ATOM 729 N ASN A 50 2.750 1.575 10.897 1.00 0.00 N ATOM 730 CA ASN A 50 2.591 2.038 12.271 1.00 0.00 C ATOM 731 C ASN A 50 1.161 1.823 12.756 1.00 0.00 C ATOM 732 O ASN A 50 0.587 2.678 13.430 1.00 0.00 O ATOM 733 CB ASN A 50 2.961 3.519 12.379 1.00 0.00 C ATOM 734 CG ASN A 50 4.459 3.746 12.326 1.00 0.00 C ATOM 735 OD1 ASN A 50 4.921 4.403 11.268 1.00 0.00 O flip ATOM 736 ND2 ASN A 50 5.193 3.336 13.225 1.00 0.00 N flip ATOM 0 H ASN A 50 3.417 0.812 10.784 1.00 0.00 H new ATOM 0 HA ASN A 50 3.261 1.456 12.903 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.484 4.070 11.568 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.568 3.922 13.313 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.795 2.836 14.020 1.00 0.00 H new ATOM 0 HD22 ASN A 50 6.199 3.497 13.175 1.00 0.00 H new ATOM 743 N GLY A 51 0.590 0.674 12.407 1.00 0.00 N ATOM 744 CA GLY A 51 -0.768 0.366 12.815 1.00 0.00 C ATOM 745 C GLY A 51 -1.782 1.329 12.229 1.00 0.00 C ATOM 746 O GLY A 51 -2.665 1.816 12.934 1.00 0.00 O ATOM 0 H GLY A 51 1.044 -0.049 11.849 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.015 -0.650 12.506 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.832 0.393 13.903 1.00 0.00 H new ATOM 750 N ARG A 52 -1.654 1.604 10.935 1.00 0.00 N ATOM 751 CA ARG A 52 -2.564 2.518 10.254 1.00 0.00 C ATOM 752 C ARG A 52 -2.854 2.038 8.835 1.00 0.00 C ATOM 753 O ARG A 52 -1.939 1.709 8.081 1.00 0.00 O ATOM 754 CB ARG A 52 -1.972 3.928 10.217 1.00 0.00 C ATOM 755 CG ARG A 52 -1.728 4.522 11.594 1.00 0.00 C ATOM 756 CD ARG A 52 -1.296 5.978 11.504 1.00 0.00 C ATOM 757 NE ARG A 52 -2.379 6.842 11.042 1.00 0.00 N ATOM 758 CZ ARG A 52 -2.389 8.160 11.207 1.00 0.00 C ATOM 759 NH1 ARG A 52 -1.379 8.762 11.820 1.00 0.00 N ATOM 760 NH2 ARG A 52 -3.410 8.879 10.759 1.00 0.00 N ATOM 0 H ARG A 52 -0.929 1.207 10.337 1.00 0.00 H new ATOM 0 HA ARG A 52 -3.501 2.540 10.810 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.030 3.903 9.669 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.646 4.581 9.663 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.638 4.447 12.190 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.961 3.945 12.110 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -0.955 6.316 12.482 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -0.449 6.063 10.824 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.171 6.410 10.567 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -0.592 8.213 12.166 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -1.389 9.774 11.945 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -4.189 8.420 10.287 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.416 9.891 10.887 1.00 0.00 H new ATOM 774 N ARG A 53 -4.134 2.002 8.478 1.00 0.00 N ATOM 775 CA ARG A 53 -4.545 1.562 7.151 1.00 0.00 C ATOM 776 C ARG A 53 -5.143 2.719 6.355 1.00 0.00 C ATOM 777 O ARG A 53 -6.269 3.144 6.610 1.00 0.00 O ATOM 778 CB ARG A 53 -5.562 0.424 7.260 1.00 0.00 C ATOM 779 CG ARG A 53 -4.929 -0.938 7.489 1.00 0.00 C ATOM 780 CD ARG A 53 -5.978 -1.996 7.795 1.00 0.00 C ATOM 781 NE ARG A 53 -6.684 -2.430 6.592 1.00 0.00 N ATOM 782 CZ ARG A 53 -7.340 -3.581 6.500 1.00 0.00 C ATOM 783 NH1 ARG A 53 -7.381 -4.409 7.535 1.00 0.00 N ATOM 784 NH2 ARG A 53 -7.958 -3.907 5.372 1.00 0.00 N ATOM 0 H ARG A 53 -4.904 2.272 9.090 1.00 0.00 H new ATOM 0 HA ARG A 53 -3.661 1.201 6.625 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.248 0.639 8.079 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.156 0.390 6.347 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.363 -1.231 6.605 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.221 -0.877 8.315 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -5.500 -2.856 8.265 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -6.695 -1.598 8.513 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.672 -1.815 5.778 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -6.908 -4.162 8.404 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -7.886 -5.292 7.462 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.930 -3.273 4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -8.461 -4.792 5.303 1.00 0.00 H new ATOM 798 N GLY A 54 -4.381 3.223 5.390 1.00 0.00 N ATOM 799 CA GLY A 54 -4.852 4.326 4.572 1.00 0.00 C ATOM 800 C GLY A 54 -4.283 4.291 3.168 1.00 0.00 C ATOM 801 O GLY A 54 -3.329 3.561 2.894 1.00 0.00 O ATOM 0 H GLY A 54 -3.446 2.888 5.160 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.940 4.297 4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.580 5.269 5.047 1.00 0.00 H new ATOM 805 N VAL A 55 -4.869 5.080 2.273 1.00 0.00 N ATOM 806 CA VAL A 55 -4.415 5.136 0.889 1.00 0.00 C ATOM 807 C VAL A 55 -3.228 6.080 0.738 1.00 0.00 C ATOM 808 O VAL A 55 -2.983 6.929 1.595 1.00 0.00 O ATOM 809 CB VAL A 55 -5.544 5.594 -0.054 1.00 0.00 C ATOM 810 CG1 VAL A 55 -6.665 4.566 -0.083 1.00 0.00 C ATOM 811 CG2 VAL A 55 -6.071 6.957 0.369 1.00 0.00 C ATOM 0 H VAL A 55 -5.660 5.690 2.482 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.110 4.126 0.615 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.138 5.683 -1.062 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.454 4.906 -0.754 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.274 3.612 -0.436 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.071 4.442 0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.868 7.265 -0.308 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.461 6.897 1.385 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.262 7.687 0.333 1.00 0.00 H new ATOM 821 N PHE A 56 -2.493 5.927 -0.359 1.00 0.00 N ATOM 822 CA PHE A 56 -1.330 6.765 -0.623 1.00 0.00 C ATOM 823 C PHE A 56 -0.943 6.710 -2.098 1.00 0.00 C ATOM 824 O PHE A 56 -1.184 5.722 -2.792 1.00 0.00 O ATOM 825 CB PHE A 56 -0.148 6.323 0.243 1.00 0.00 C ATOM 826 CG PHE A 56 0.299 4.915 -0.028 1.00 0.00 C ATOM 827 CD1 PHE A 56 0.951 4.596 -1.208 1.00 0.00 C ATOM 828 CD2 PHE A 56 0.067 3.911 0.898 1.00 0.00 C ATOM 829 CE1 PHE A 56 1.365 3.301 -1.460 1.00 0.00 C ATOM 830 CE2 PHE A 56 0.479 2.614 0.652 1.00 0.00 C ATOM 831 CZ PHE A 56 1.127 2.309 -0.529 1.00 0.00 C ATOM 0 H PHE A 56 -2.683 5.230 -1.079 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.591 7.793 -0.372 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.689 7.000 0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -0.424 6.412 1.294 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.138 5.368 -1.940 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.441 4.144 1.822 1.00 0.00 H new ATOM 0 HE1 PHE A 56 1.874 3.066 -2.383 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.294 1.840 1.383 1.00 0.00 H new ATOM 0 HZ PHE A 56 1.447 1.296 -0.724 1.00 0.00 H new ATOM 841 N PRO A 57 -0.328 7.796 -2.589 1.00 0.00 N ATOM 842 CA PRO A 57 0.106 7.896 -3.986 1.00 0.00 C ATOM 843 C PRO A 57 1.278 6.971 -4.297 1.00 0.00 C ATOM 844 O PRO A 57 2.350 7.092 -3.704 1.00 0.00 O ATOM 845 CB PRO A 57 0.529 9.361 -4.122 1.00 0.00 C ATOM 846 CG PRO A 57 0.899 9.778 -2.740 1.00 0.00 C ATOM 847 CD PRO A 57 -0.009 9.009 -1.819 1.00 0.00 C ATOM 0 HA PRO A 57 -0.681 7.599 -4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.370 9.468 -4.807 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.283 9.973 -4.516 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.946 9.555 -2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.770 10.852 -2.609 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.484 8.769 -0.877 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.907 9.577 -1.573 1.00 0.00 H new ATOM 855 N ASP A 58 1.067 6.050 -5.230 1.00 0.00 N ATOM 856 CA ASP A 58 2.107 5.105 -5.621 1.00 0.00 C ATOM 857 C ASP A 58 3.366 5.839 -6.071 1.00 0.00 C ATOM 858 O ASP A 58 4.468 5.294 -6.017 1.00 0.00 O ATOM 859 CB ASP A 58 1.604 4.195 -6.742 1.00 0.00 C ATOM 860 CG ASP A 58 1.894 4.759 -8.119 1.00 0.00 C ATOM 861 OD1 ASP A 58 1.573 5.943 -8.356 1.00 0.00 O ATOM 862 OD2 ASP A 58 2.443 4.017 -8.960 1.00 0.00 O ATOM 0 H ASP A 58 0.185 5.937 -5.730 1.00 0.00 H new ATOM 0 HA ASP A 58 2.354 4.495 -4.752 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.072 3.215 -6.648 1.00 0.00 H new ATOM 0 HB3 ASP A 58 0.530 4.047 -6.632 1.00 0.00 H new ATOM 867 N ASN A 59 3.195 7.080 -6.515 1.00 0.00 N ATOM 868 CA ASN A 59 4.318 7.889 -6.977 1.00 0.00 C ATOM 869 C ASN A 59 5.277 8.192 -5.830 1.00 0.00 C ATOM 870 O ASN A 59 6.477 8.369 -6.040 1.00 0.00 O ATOM 871 CB ASN A 59 3.813 9.195 -7.593 1.00 0.00 C ATOM 872 CG ASN A 59 4.945 10.092 -8.055 1.00 0.00 C ATOM 873 OD1 ASN A 59 5.650 10.689 -7.241 1.00 0.00 O ATOM 874 ND2 ASN A 59 5.125 10.190 -9.367 1.00 0.00 N ATOM 0 H ASN A 59 2.290 7.548 -6.565 1.00 0.00 H new ATOM 0 HA ASN A 59 4.855 7.321 -7.736 1.00 0.00 H new ATOM 0 HB2 ASN A 59 3.165 8.968 -8.439 1.00 0.00 H new ATOM 0 HB3 ASN A 59 3.206 9.728 -6.861 1.00 0.00 H new ATOM 0 HD21 ASN A 59 5.872 10.778 -9.737 1.00 0.00 H new ATOM 0 HD22 ASN A 59 4.517 9.677 -10.005 1.00 0.00 H new ATOM 881 N PHE A 60 4.740 8.250 -4.616 1.00 0.00 N ATOM 882 CA PHE A 60 5.547 8.532 -3.435 1.00 0.00 C ATOM 883 C PHE A 60 6.204 7.259 -2.909 1.00 0.00 C ATOM 884 O PHE A 60 6.944 7.290 -1.925 1.00 0.00 O ATOM 885 CB PHE A 60 4.685 9.165 -2.340 1.00 0.00 C ATOM 886 CG PHE A 60 4.448 10.634 -2.539 1.00 0.00 C ATOM 887 CD1 PHE A 60 3.546 11.082 -3.491 1.00 0.00 C ATOM 888 CD2 PHE A 60 5.126 11.569 -1.773 1.00 0.00 C ATOM 889 CE1 PHE A 60 3.327 12.433 -3.676 1.00 0.00 C ATOM 890 CE2 PHE A 60 4.910 12.922 -1.953 1.00 0.00 C ATOM 891 CZ PHE A 60 4.008 13.355 -2.905 1.00 0.00 C ATOM 0 H PHE A 60 3.749 8.105 -4.424 1.00 0.00 H new ATOM 0 HA PHE A 60 6.331 9.233 -3.721 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.724 8.652 -2.303 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.167 9.010 -1.374 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.008 10.366 -4.095 1.00 0.00 H new ATOM 0 HD2 PHE A 60 5.832 11.236 -1.026 1.00 0.00 H new ATOM 0 HE1 PHE A 60 2.623 12.769 -4.423 1.00 0.00 H new ATOM 0 HE2 PHE A 60 5.446 13.640 -1.350 1.00 0.00 H new ATOM 0 HZ PHE A 60 3.835 14.412 -3.046 1.00 0.00 H new ATOM 901 N VAL A 61 5.928 6.140 -3.571 1.00 0.00 N ATOM 902 CA VAL A 61 6.491 4.856 -3.171 1.00 0.00 C ATOM 903 C VAL A 61 6.951 4.056 -4.385 1.00 0.00 C ATOM 904 O VAL A 61 6.753 4.471 -5.527 1.00 0.00 O ATOM 905 CB VAL A 61 5.473 4.020 -2.374 1.00 0.00 C ATOM 906 CG1 VAL A 61 4.988 4.789 -1.155 1.00 0.00 C ATOM 907 CG2 VAL A 61 4.304 3.618 -3.261 1.00 0.00 C ATOM 0 H VAL A 61 5.318 6.097 -4.387 1.00 0.00 H new ATOM 0 HA VAL A 61 7.349 5.071 -2.535 1.00 0.00 H new ATOM 0 HB VAL A 61 5.966 3.112 -2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.269 4.182 -0.604 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.836 5.022 -0.511 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.511 5.715 -1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.594 3.028 -2.682 1.00 0.00 H new ATOM 0 HG22 VAL A 61 3.809 4.513 -3.638 1.00 0.00 H new ATOM 0 HG23 VAL A 61 4.670 3.025 -4.099 1.00 0.00 H new ATOM 917 N LYS A 62 7.565 2.906 -4.131 1.00 0.00 N ATOM 918 CA LYS A 62 8.051 2.045 -5.202 1.00 0.00 C ATOM 919 C LYS A 62 7.919 0.574 -4.820 1.00 0.00 C ATOM 920 O LYS A 62 7.997 0.218 -3.643 1.00 0.00 O ATOM 921 CB LYS A 62 9.512 2.370 -5.521 1.00 0.00 C ATOM 922 CG LYS A 62 9.678 3.474 -6.551 1.00 0.00 C ATOM 923 CD LYS A 62 9.540 2.941 -7.968 1.00 0.00 C ATOM 924 CE LYS A 62 9.434 4.070 -8.981 1.00 0.00 C ATOM 925 NZ LYS A 62 8.025 4.510 -9.176 1.00 0.00 N ATOM 0 H LYS A 62 7.738 2.548 -3.192 1.00 0.00 H new ATOM 0 HA LYS A 62 7.442 2.229 -6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 62 10.020 2.663 -4.602 1.00 0.00 H new ATOM 0 HB3 LYS A 62 10.005 1.468 -5.884 1.00 0.00 H new ATOM 0 HG2 LYS A 62 8.931 4.249 -6.379 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.655 3.941 -6.431 1.00 0.00 H new ATOM 0 HD2 LYS A 62 10.400 2.315 -8.208 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.656 2.307 -8.035 1.00 0.00 H new ATOM 0 HE2 LYS A 62 10.035 4.915 -8.647 1.00 0.00 H new ATOM 0 HE3 LYS A 62 9.847 3.742 -9.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.995 5.281 -9.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.456 3.710 -9.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.638 4.847 -8.271 1.00 0.00 H new ATOM 939 N LEU A 63 7.720 -0.277 -5.820 1.00 0.00 N ATOM 940 CA LEU A 63 7.578 -1.710 -5.589 1.00 0.00 C ATOM 941 C LEU A 63 8.941 -2.396 -5.567 1.00 0.00 C ATOM 942 O LEU A 63 9.641 -2.441 -6.579 1.00 0.00 O ATOM 943 CB LEU A 63 6.697 -2.337 -6.672 1.00 0.00 C ATOM 944 CG LEU A 63 5.197 -2.376 -6.376 1.00 0.00 C ATOM 945 CD1 LEU A 63 4.899 -3.365 -5.259 1.00 0.00 C ATOM 946 CD2 LEU A 63 4.688 -0.989 -6.014 1.00 0.00 C ATOM 0 H LEU A 63 7.653 0.001 -6.799 1.00 0.00 H new ATOM 0 HA LEU A 63 7.105 -1.851 -4.617 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.850 -1.787 -7.600 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.040 -3.357 -6.846 1.00 0.00 H new ATOM 0 HG LEU A 63 4.677 -2.708 -7.275 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.827 -3.379 -5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.226 -4.361 -5.558 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.430 -3.064 -4.356 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.619 -1.036 -5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.213 -0.628 -5.130 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.866 -0.307 -6.846 1.00 0.00 H new ATOM 958 N LEU A 64 9.310 -2.929 -4.408 1.00 0.00 N ATOM 959 CA LEU A 64 10.588 -3.615 -4.254 1.00 0.00 C ATOM 960 C LEU A 64 10.513 -5.036 -4.803 1.00 0.00 C ATOM 961 O LEU A 64 9.450 -5.496 -5.218 1.00 0.00 O ATOM 962 CB LEU A 64 10.999 -3.646 -2.781 1.00 0.00 C ATOM 963 CG LEU A 64 10.997 -2.300 -2.055 1.00 0.00 C ATOM 964 CD1 LEU A 64 10.732 -2.494 -0.570 1.00 0.00 C ATOM 965 CD2 LEU A 64 12.317 -1.575 -2.273 1.00 0.00 C ATOM 0 H LEU A 64 8.743 -2.899 -3.561 1.00 0.00 H new ATOM 0 HA LEU A 64 11.338 -3.065 -4.822 1.00 0.00 H new ATOM 0 HB2 LEU A 64 10.328 -4.323 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 64 12.000 -4.071 -2.713 1.00 0.00 H new ATOM 0 HG LEU A 64 10.196 -1.687 -2.468 1.00 0.00 H new ATOM 0 HD11 LEU A 64 10.734 -1.525 -0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 64 9.761 -2.971 -0.433 1.00 0.00 H new ATOM 0 HD13 LEU A 64 11.510 -3.125 -0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 64 12.298 -0.619 -1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 64 13.135 -2.184 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 64 12.465 -1.402 -3.339 1.00 0.00 H new