USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 432 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 36 SER OG : rot 81:sc= 1.09 USER MOD Set 1.2: A 53 HIS : no HE2:sc= -0.477 K(o=0.62,f=-0.3) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.064) USER MOD Single : A 18 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.13) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.084) USER MOD Single : A 24 ASN : amide:sc= -0.313 K(o=-0.31,f=-3.2!) USER MOD Single : A 27 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.46) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.0102 F(o=-0.97,f=-0.01) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0483 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl -138:sc= -0.824 (180deg=-2.68!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.196 1.734 -1.814 1.00 0.00 N ATOM 76 CA ARG A 5 -8.292 2.181 -0.923 1.00 0.00 C ATOM 77 C ARG A 5 -7.734 2.784 0.372 1.00 0.00 C ATOM 78 O ARG A 5 -8.327 3.702 0.936 1.00 0.00 O ATOM 79 CB ARG A 5 -9.258 1.004 -0.580 1.00 0.00 C ATOM 80 CG ARG A 5 -10.199 0.559 -1.726 1.00 0.00 C ATOM 81 CD ARG A 5 -9.483 -0.069 -2.940 1.00 0.00 C ATOM 82 NE ARG A 5 -10.403 -0.301 -4.068 1.00 0.00 N ATOM 83 CZ ARG A 5 -11.110 -1.423 -4.295 1.00 0.00 C ATOM 84 NH1 ARG A 5 -11.025 -2.463 -3.462 1.00 0.00 N ATOM 85 NH2 ARG A 5 -11.891 -1.496 -5.354 1.00 0.00 N ATOM 0 HA ARG A 5 -8.853 2.947 -1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.662 0.146 -0.269 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.868 1.295 0.275 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.915 -0.162 -1.331 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.770 1.423 -2.065 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.674 0.586 -3.262 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.029 -1.014 -2.643 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.514 0.460 -4.739 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.419 -2.412 -2.643 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.566 -3.308 -3.645 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.956 -0.705 -5.995 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.430 -2.343 -5.533 1.00 0.00 H new ATOM 99 N LEU A 6 -6.578 2.261 0.808 1.00 0.00 N ATOM 100 CA LEU A 6 -5.882 2.735 2.012 1.00 0.00 C ATOM 101 C LEU A 6 -5.382 4.180 1.785 1.00 0.00 C ATOM 102 O LEU A 6 -5.543 5.019 2.660 1.00 0.00 O ATOM 103 CB LEU A 6 -4.724 1.749 2.369 1.00 0.00 C ATOM 104 CG LEU A 6 -4.034 1.871 3.776 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.053 3.057 3.867 1.00 0.00 C ATOM 106 CD2 LEU A 6 -5.083 1.914 4.906 1.00 0.00 C ATOM 0 H LEU A 6 -6.099 1.495 0.334 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.563 2.757 2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.114 0.735 2.279 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.949 1.861 1.610 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.431 0.972 3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.610 3.087 4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.266 2.936 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.589 3.988 3.680 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.578 1.999 5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.737 2.774 4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.676 1.000 4.887 1.00 0.00 H new ATOM 118 N ASN A 7 -4.799 4.454 0.595 1.00 0.00 N ATOM 119 CA ASN A 7 -4.353 5.825 0.225 1.00 0.00 C ATOM 120 C ASN A 7 -5.538 6.811 0.245 1.00 0.00 C ATOM 121 O ASN A 7 -5.441 7.889 0.847 1.00 0.00 O ATOM 122 CB ASN A 7 -3.667 5.870 -1.167 1.00 0.00 C ATOM 123 CG ASN A 7 -2.309 5.177 -1.186 1.00 0.00 C ATOM 124 OD1 ASN A 7 -1.287 5.777 -0.851 1.00 0.00 O ATOM 125 ND2 ASN A 7 -2.280 3.919 -1.585 1.00 0.00 N ATOM 0 H ASN A 7 -4.626 3.751 -0.124 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.617 6.122 0.972 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.319 5.399 -1.902 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.542 6.909 -1.471 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.393 3.416 -1.622 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.144 3.450 -1.856 1.00 0.00 H new ATOM 132 N GLU A 8 -6.648 6.395 -0.398 1.00 0.00 N ATOM 133 CA GLU A 8 -7.882 7.192 -0.516 1.00 0.00 C ATOM 134 C GLU A 8 -8.419 7.606 0.852 1.00 0.00 C ATOM 135 O GLU A 8 -8.649 8.793 1.117 1.00 0.00 O ATOM 136 CB GLU A 8 -8.976 6.381 -1.245 1.00 0.00 C ATOM 137 CG GLU A 8 -8.600 5.915 -2.646 1.00 0.00 C ATOM 138 CD GLU A 8 -8.295 7.072 -3.614 1.00 0.00 C ATOM 139 OE1 GLU A 8 -9.241 7.771 -4.037 1.00 0.00 O ATOM 140 OE2 GLU A 8 -7.109 7.288 -3.950 1.00 0.00 O ATOM 0 H GLU A 8 -6.711 5.485 -0.855 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.631 8.088 -1.084 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.224 5.508 -0.641 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.878 6.990 -1.310 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.728 5.265 -2.583 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.415 5.316 -3.053 1.00 0.00 H new ATOM 147 N VAL A 9 -8.608 6.613 1.731 1.00 0.00 N ATOM 148 CA VAL A 9 -9.178 6.868 3.043 1.00 0.00 C ATOM 149 C VAL A 9 -8.197 7.732 3.877 1.00 0.00 C ATOM 150 O VAL A 9 -8.611 8.664 4.535 1.00 0.00 O ATOM 151 CB VAL A 9 -9.597 5.551 3.802 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.689 4.774 3.024 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.379 4.653 4.117 1.00 0.00 C ATOM 0 H VAL A 9 -8.374 5.637 1.552 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.106 7.422 2.901 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.025 5.854 4.758 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.955 3.872 3.574 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.572 5.403 2.910 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.309 4.500 2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.713 3.757 4.640 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.887 4.368 3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.677 5.200 4.746 1.00 0.00 H new ATOM 163 N ILE A 10 -6.882 7.473 3.766 1.00 0.00 N ATOM 164 CA ILE A 10 -5.841 8.273 4.470 1.00 0.00 C ATOM 165 C ILE A 10 -5.690 9.699 3.839 1.00 0.00 C ATOM 166 O ILE A 10 -5.019 10.569 4.394 1.00 0.00 O ATOM 167 CB ILE A 10 -4.471 7.465 4.557 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.665 6.175 5.428 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.264 8.292 5.088 1.00 0.00 C ATOM 170 CD1 ILE A 10 -5.086 6.420 6.881 1.00 0.00 C ATOM 0 H ILE A 10 -6.505 6.716 3.196 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.164 8.441 5.498 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.217 7.201 3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.416 5.545 4.951 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.731 5.613 5.428 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.375 7.662 5.113 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.088 9.142 4.429 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.483 8.651 6.094 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.193 5.465 7.395 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.327 7.020 7.384 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.038 6.950 6.899 1.00 0.00 H new ATOM 182 N GLU A 11 -6.368 9.963 2.707 1.00 0.00 N ATOM 183 CA GLU A 11 -6.489 11.337 2.180 1.00 0.00 C ATOM 184 C GLU A 11 -7.577 12.125 2.946 1.00 0.00 C ATOM 185 O GLU A 11 -7.275 13.077 3.662 1.00 0.00 O ATOM 186 CB GLU A 11 -6.812 11.321 0.658 1.00 0.00 C ATOM 187 CG GLU A 11 -5.642 10.893 -0.249 1.00 0.00 C ATOM 188 CD GLU A 11 -4.475 11.895 -0.245 1.00 0.00 C ATOM 189 OE1 GLU A 11 -4.707 13.083 -0.580 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.324 11.510 0.062 1.00 0.00 O ATOM 0 H GLU A 11 -6.836 9.253 2.144 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.531 11.835 2.326 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.651 10.647 0.487 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.138 12.318 0.360 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.277 9.918 0.075 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.006 10.773 -1.269 1.00 0.00 H new ATOM 197 N LEU A 12 -8.844 11.680 2.856 1.00 0.00 N ATOM 198 CA LEU A 12 -10.007 12.478 3.365 1.00 0.00 C ATOM 199 C LEU A 12 -10.475 12.070 4.779 1.00 0.00 C ATOM 200 O LEU A 12 -11.323 12.738 5.369 1.00 0.00 O ATOM 201 CB LEU A 12 -11.213 12.477 2.349 1.00 0.00 C ATOM 202 CG LEU A 12 -11.536 11.191 1.499 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.628 11.072 0.262 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.521 9.901 2.340 1.00 0.00 C ATOM 0 H LEU A 12 -9.101 10.784 2.443 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.633 13.498 3.452 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -12.111 12.724 2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -11.044 13.294 1.647 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.558 11.316 1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.887 10.171 -0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.767 11.944 -0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.587 11.016 0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.750 9.048 1.702 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.534 9.767 2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.268 9.973 3.131 1.00 0.00 H new ATOM 216 N LEU A 13 -9.933 10.982 5.300 1.00 0.00 N ATOM 217 CA LEU A 13 -10.337 10.389 6.600 1.00 0.00 C ATOM 218 C LEU A 13 -9.138 10.341 7.574 1.00 0.00 C ATOM 219 O LEU A 13 -9.295 9.895 8.711 1.00 0.00 O ATOM 220 CB LEU A 13 -11.016 8.991 6.304 1.00 0.00 C ATOM 221 CG LEU A 13 -10.910 7.804 7.331 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.085 6.808 7.180 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.564 7.050 7.187 1.00 0.00 C ATOM 0 H LEU A 13 -9.186 10.464 4.837 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.075 11.004 7.116 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.077 9.180 6.143 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.609 8.632 5.359 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.960 8.247 8.326 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.975 6.003 7.907 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.027 7.328 7.354 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.081 6.391 6.173 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.524 6.236 7.911 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.481 6.643 6.179 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.740 7.739 7.369 1.00 0.00 H new ATOM 235 N GLN A 14 -7.966 10.881 7.131 1.00 0.00 N ATOM 236 CA GLN A 14 -6.673 10.804 7.872 1.00 0.00 C ATOM 237 C GLN A 14 -6.855 11.059 9.407 1.00 0.00 C ATOM 238 O GLN A 14 -6.560 10.156 10.180 1.00 0.00 O ATOM 239 CB GLN A 14 -5.605 11.787 7.264 1.00 0.00 C ATOM 240 CG GLN A 14 -4.117 11.330 7.328 1.00 0.00 C ATOM 241 CD GLN A 14 -3.625 10.825 8.690 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.163 11.597 9.528 1.00 0.00 O ATOM 243 NE2 GLN A 14 -3.731 9.518 8.916 1.00 0.00 N ATOM 0 H GLN A 14 -7.892 11.384 6.247 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.304 9.785 7.754 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.862 11.965 6.220 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.690 12.743 7.780 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.970 10.537 6.594 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.488 12.167 7.024 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.119 8.906 8.198 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.424 9.128 9.807 1.00 0.00 H new ATOM 252 N PRO A 15 -7.412 12.243 9.877 1.00 0.00 N ATOM 253 CA PRO A 15 -7.585 12.492 11.332 1.00 0.00 C ATOM 254 C PRO A 15 -8.696 11.616 11.950 1.00 0.00 C ATOM 255 O PRO A 15 -8.566 11.157 13.094 1.00 0.00 O ATOM 256 CB PRO A 15 -7.925 14.004 11.398 1.00 0.00 C ATOM 257 CG PRO A 15 -8.603 14.287 10.090 1.00 0.00 C ATOM 258 CD PRO A 15 -7.908 13.412 9.069 1.00 0.00 C ATOM 0 HA PRO A 15 -6.698 12.233 11.910 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.578 14.229 12.242 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.027 14.609 11.520 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.667 14.057 10.143 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.518 15.341 9.825 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.593 13.093 8.283 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.087 13.939 8.583 1.00 0.00 H new ATOM 266 N ALA A 16 -9.758 11.353 11.155 1.00 0.00 N ATOM 267 CA ALA A 16 -10.961 10.625 11.604 1.00 0.00 C ATOM 268 C ALA A 16 -10.609 9.220 12.125 1.00 0.00 C ATOM 269 O ALA A 16 -10.991 8.853 13.245 1.00 0.00 O ATOM 270 CB ALA A 16 -11.988 10.540 10.459 1.00 0.00 C ATOM 0 H ALA A 16 -9.802 11.643 10.178 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.402 11.180 12.432 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.871 10.001 10.802 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.274 11.546 10.151 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.547 10.013 9.613 1.00 0.00 H new ATOM 276 N TRP A 17 -9.858 8.444 11.313 1.00 0.00 N ATOM 277 CA TRP A 17 -9.421 7.081 11.699 1.00 0.00 C ATOM 278 C TRP A 17 -8.393 7.145 12.840 1.00 0.00 C ATOM 279 O TRP A 17 -8.380 6.279 13.699 1.00 0.00 O ATOM 280 CB TRP A 17 -8.842 6.314 10.481 1.00 0.00 C ATOM 281 CG TRP A 17 -8.834 4.798 10.574 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.324 4.008 11.577 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.332 3.893 9.579 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.134 2.682 11.276 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.533 2.586 10.055 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.732 4.067 8.328 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -8.157 1.459 9.326 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -7.354 2.953 7.610 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.571 1.662 8.107 1.00 0.00 C ATOM 0 H TRP A 17 -9.542 8.736 10.388 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.295 6.535 12.054 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.412 6.598 9.597 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -7.818 6.651 10.321 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.794 4.375 12.478 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.399 1.896 11.869 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.568 5.058 7.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.322 0.463 9.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.882 3.078 6.647 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -7.270 0.810 7.516 1.00 0.00 H new ATOM 300 N GLN A 18 -7.553 8.196 12.858 1.00 0.00 N ATOM 301 CA GLN A 18 -6.521 8.358 13.913 1.00 0.00 C ATOM 302 C GLN A 18 -7.138 8.692 15.287 1.00 0.00 C ATOM 303 O GLN A 18 -6.435 8.664 16.305 1.00 0.00 O ATOM 304 CB GLN A 18 -5.453 9.409 13.512 1.00 0.00 C ATOM 305 CG GLN A 18 -4.608 9.042 12.272 1.00 0.00 C ATOM 306 CD GLN A 18 -3.994 7.640 12.326 1.00 0.00 C ATOM 307 OE1 GLN A 18 -2.899 7.448 12.845 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.694 6.657 11.771 1.00 0.00 N ATOM 0 H GLN A 18 -7.563 8.943 12.163 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.022 7.394 14.009 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.953 10.359 13.324 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.782 9.564 14.357 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.234 9.119 11.383 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.807 9.774 12.162 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.601 6.853 11.348 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.324 5.706 11.768 1.00 0.00 H new ATOM 317 N LYS A 19 -8.449 9.011 15.318 1.00 0.00 N ATOM 318 CA LYS A 19 -9.192 9.156 16.589 1.00 0.00 C ATOM 319 C LYS A 19 -9.406 7.781 17.269 1.00 0.00 C ATOM 320 O LYS A 19 -9.357 7.684 18.503 1.00 0.00 O ATOM 321 CB LYS A 19 -10.551 9.879 16.376 1.00 0.00 C ATOM 322 CG LYS A 19 -10.446 11.254 15.670 1.00 0.00 C ATOM 323 CD LYS A 19 -9.349 12.168 16.273 1.00 0.00 C ATOM 324 CE LYS A 19 -9.287 13.552 15.596 1.00 0.00 C ATOM 325 NZ LYS A 19 -10.551 14.322 15.769 1.00 0.00 N ATOM 0 H LYS A 19 -9.013 9.172 14.483 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.586 9.774 17.251 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.203 9.233 15.789 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.029 10.019 17.345 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.237 11.097 14.612 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.408 11.762 15.733 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.536 12.298 17.339 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.380 11.678 16.177 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.457 14.122 16.014 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.084 13.425 14.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.412 15.297 15.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.310 13.871 15.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.814 14.336 16.775 1.00 0.00 H new ATOM 339 N GLU A 20 -9.623 6.725 16.458 1.00 0.00 N ATOM 340 CA GLU A 20 -9.729 5.336 16.956 1.00 0.00 C ATOM 341 C GLU A 20 -9.336 4.348 15.828 1.00 0.00 C ATOM 342 O GLU A 20 -10.206 3.804 15.132 1.00 0.00 O ATOM 343 CB GLU A 20 -11.152 5.045 17.531 1.00 0.00 C ATOM 344 CG GLU A 20 -11.313 3.652 18.181 1.00 0.00 C ATOM 345 CD GLU A 20 -12.630 3.499 18.963 1.00 0.00 C ATOM 346 OE1 GLU A 20 -13.697 3.387 18.333 1.00 0.00 O ATOM 347 OE2 GLU A 20 -12.606 3.516 20.215 1.00 0.00 O ATOM 0 H GLU A 20 -9.729 6.809 15.447 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.033 5.199 17.783 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.392 5.807 18.273 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.881 5.142 16.726 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.267 2.888 17.405 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.475 3.473 18.854 1.00 0.00 H new ATOM 354 N PRO A 21 -7.989 4.141 15.596 1.00 0.00 N ATOM 355 CA PRO A 21 -7.474 3.268 14.511 1.00 0.00 C ATOM 356 C PRO A 21 -7.433 1.777 14.891 1.00 0.00 C ATOM 357 O PRO A 21 -6.899 0.955 14.136 1.00 0.00 O ATOM 358 CB PRO A 21 -6.060 3.849 14.267 1.00 0.00 C ATOM 359 CG PRO A 21 -5.609 4.304 15.622 1.00 0.00 C ATOM 360 CD PRO A 21 -6.862 4.774 16.351 1.00 0.00 C ATOM 0 HA PRO A 21 -8.113 3.274 13.628 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.387 3.097 13.855 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.087 4.676 13.558 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.125 3.492 16.164 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.881 5.111 15.539 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.856 4.460 17.395 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.941 5.861 16.346 1.00 0.00 H new ATOM 368 N ASP A 22 -8.003 1.444 16.063 1.00 0.00 N ATOM 369 CA ASP A 22 -8.108 0.059 16.555 1.00 0.00 C ATOM 370 C ASP A 22 -8.980 -0.790 15.614 1.00 0.00 C ATOM 371 O ASP A 22 -8.716 -1.980 15.398 1.00 0.00 O ATOM 372 CB ASP A 22 -8.689 0.055 17.987 1.00 0.00 C ATOM 373 CG ASP A 22 -8.793 -1.353 18.603 1.00 0.00 C ATOM 374 OD1 ASP A 22 -7.748 -1.921 18.997 1.00 0.00 O ATOM 375 OD2 ASP A 22 -9.913 -1.905 18.689 1.00 0.00 O ATOM 0 H ASP A 22 -8.406 2.132 16.699 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.111 -0.382 16.577 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.063 0.678 18.626 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.679 0.510 17.970 1.00 0.00 H new ATOM 380 N PHE A 23 -10.021 -0.150 15.060 1.00 0.00 N ATOM 381 CA PHE A 23 -10.923 -0.775 14.082 1.00 0.00 C ATOM 382 C PHE A 23 -10.210 -1.015 12.741 1.00 0.00 C ATOM 383 O PHE A 23 -9.286 -0.276 12.367 1.00 0.00 O ATOM 384 CB PHE A 23 -12.193 0.100 13.880 1.00 0.00 C ATOM 385 CG PHE A 23 -13.206 -0.009 15.017 1.00 0.00 C ATOM 386 CD1 PHE A 23 -12.876 0.376 16.314 1.00 0.00 C ATOM 387 CD2 PHE A 23 -14.487 -0.516 14.789 1.00 0.00 C ATOM 388 CE1 PHE A 23 -13.791 0.259 17.340 1.00 0.00 C ATOM 389 CE2 PHE A 23 -15.398 -0.633 15.818 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.050 -0.245 17.094 1.00 0.00 C ATOM 0 H PHE A 23 -10.261 0.817 15.278 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.227 -1.745 14.475 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.891 1.142 13.774 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.676 -0.189 12.947 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -11.892 0.771 16.519 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.769 -0.821 13.792 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -13.520 0.564 18.340 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -16.384 -1.029 15.624 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.763 -0.336 17.900 1.00 0.00 H new ATOM 400 N ASN A 24 -10.653 -2.075 12.043 1.00 0.00 N ATOM 401 CA ASN A 24 -10.187 -2.428 10.686 1.00 0.00 C ATOM 402 C ASN A 24 -10.612 -1.340 9.677 1.00 0.00 C ATOM 403 O ASN A 24 -11.275 -0.356 10.051 1.00 0.00 O ATOM 404 CB ASN A 24 -10.786 -3.802 10.254 1.00 0.00 C ATOM 405 CG ASN A 24 -10.497 -4.968 11.210 1.00 0.00 C ATOM 406 OD1 ASN A 24 -10.256 -4.783 12.404 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.584 -6.186 10.703 1.00 0.00 N ATOM 0 H ASN A 24 -11.354 -2.720 12.408 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.099 -2.498 10.700 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.866 -3.694 10.153 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.398 -4.056 9.268 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.451 -6.999 11.304 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.785 -6.312 9.711 1.00 0.00 H new ATOM 414 N LEU A 25 -10.249 -1.526 8.391 1.00 0.00 N ATOM 415 CA LEU A 25 -10.650 -0.592 7.327 1.00 0.00 C ATOM 416 C LEU A 25 -12.186 -0.567 7.220 1.00 0.00 C ATOM 417 O LEU A 25 -12.810 0.437 7.533 1.00 0.00 O ATOM 418 CB LEU A 25 -9.996 -0.988 5.969 1.00 0.00 C ATOM 419 CG LEU A 25 -10.279 -0.037 4.763 1.00 0.00 C ATOM 420 CD1 LEU A 25 -9.775 1.392 5.048 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.681 -0.595 3.447 1.00 0.00 C ATOM 0 H LEU A 25 -9.682 -2.311 8.069 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.300 0.409 7.577 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.917 -1.047 6.113 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.337 -1.989 5.703 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.360 0.014 4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.986 2.030 4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.282 1.788 5.928 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.700 1.370 5.227 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.897 0.092 2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.602 -0.703 3.555 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.123 -1.567 3.230 1.00 0.00 H new ATOM 433 N LEU A 26 -12.780 -1.730 6.924 1.00 0.00 N ATOM 434 CA LEU A 26 -14.241 -1.864 6.747 1.00 0.00 C ATOM 435 C LEU A 26 -15.006 -1.730 8.090 1.00 0.00 C ATOM 436 O LEU A 26 -16.176 -1.343 8.083 1.00 0.00 O ATOM 437 CB LEU A 26 -14.594 -3.199 6.015 1.00 0.00 C ATOM 438 CG LEU A 26 -14.470 -3.212 4.455 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.414 -2.178 3.811 1.00 0.00 C ATOM 440 CD2 LEU A 26 -13.017 -3.013 3.987 1.00 0.00 C ATOM 0 H LEU A 26 -12.269 -2.604 6.800 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.570 -1.038 6.116 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.949 -3.983 6.412 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.618 -3.467 6.275 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.779 -4.202 4.118 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.305 -2.211 2.727 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.445 -2.410 4.079 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.161 -1.181 4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.980 -3.029 2.898 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.647 -2.054 4.348 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.394 -3.815 4.383 1.00 0.00 H new ATOM 452 N GLN A 27 -14.338 -2.027 9.230 1.00 0.00 N ATOM 453 CA GLN A 27 -14.947 -1.879 10.577 1.00 0.00 C ATOM 454 C GLN A 27 -15.133 -0.391 10.947 1.00 0.00 C ATOM 455 O GLN A 27 -16.201 0.009 11.431 1.00 0.00 O ATOM 456 CB GLN A 27 -14.120 -2.628 11.662 1.00 0.00 C ATOM 457 CG GLN A 27 -14.243 -4.167 11.614 1.00 0.00 C ATOM 458 CD GLN A 27 -15.678 -4.682 11.780 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.503 -4.073 12.470 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.981 -5.817 11.165 1.00 0.00 N ATOM 0 H GLN A 27 -13.378 -2.370 9.245 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.934 -2.339 10.541 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.070 -2.357 11.552 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.437 -2.282 12.646 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.847 -4.524 10.663 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.621 -4.596 12.399 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.278 -6.296 10.603 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.917 -6.211 11.254 1.00 0.00 H new ATOM 469 N PHE A 28 -14.100 0.434 10.706 1.00 0.00 N ATOM 470 CA PHE A 28 -14.199 1.891 10.937 1.00 0.00 C ATOM 471 C PHE A 28 -15.114 2.527 9.872 1.00 0.00 C ATOM 472 O PHE A 28 -15.826 3.512 10.131 1.00 0.00 O ATOM 473 CB PHE A 28 -12.803 2.566 10.924 1.00 0.00 C ATOM 474 CG PHE A 28 -12.854 4.039 11.338 1.00 0.00 C ATOM 475 CD1 PHE A 28 -12.874 4.392 12.687 1.00 0.00 C ATOM 476 CD2 PHE A 28 -12.940 5.062 10.392 1.00 0.00 C ATOM 477 CE1 PHE A 28 -12.970 5.715 13.075 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.048 6.383 10.782 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.063 6.708 12.124 1.00 0.00 C ATOM 0 H PHE A 28 -13.194 0.124 10.355 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.631 2.050 11.925 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.137 2.027 11.598 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.376 2.489 9.924 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -12.814 3.620 13.440 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.922 4.817 9.340 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -12.972 5.971 14.124 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -13.121 7.162 10.037 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.148 7.741 12.428 1.00 0.00 H new ATOM 489 N LEU A 29 -15.084 1.941 8.673 1.00 0.00 N ATOM 490 CA LEU A 29 -15.865 2.417 7.524 1.00 0.00 C ATOM 491 C LEU A 29 -17.368 2.160 7.730 1.00 0.00 C ATOM 492 O LEU A 29 -18.187 2.947 7.266 1.00 0.00 O ATOM 493 CB LEU A 29 -15.328 1.781 6.203 1.00 0.00 C ATOM 494 CG LEU A 29 -14.267 2.616 5.404 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.178 3.245 6.304 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.652 1.760 4.273 1.00 0.00 C ATOM 0 H LEU A 29 -14.515 1.119 8.469 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.743 3.497 7.440 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.889 0.813 6.445 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.177 1.591 5.546 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.795 3.459 4.958 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.477 3.808 5.688 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.645 3.914 7.026 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.643 2.456 6.833 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.918 2.352 3.727 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.165 0.885 4.703 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.439 1.439 3.591 1.00 0.00 H new ATOM 508 N GLN A 30 -17.731 1.067 8.440 1.00 0.00 N ATOM 509 CA GLN A 30 -19.138 0.777 8.754 1.00 0.00 C ATOM 510 C GLN A 30 -19.627 1.629 9.932 1.00 0.00 C ATOM 511 O GLN A 30 -20.824 1.876 10.050 1.00 0.00 O ATOM 512 CB GLN A 30 -19.366 -0.744 8.982 1.00 0.00 C ATOM 513 CG GLN A 30 -18.775 -1.403 10.254 1.00 0.00 C ATOM 514 CD GLN A 30 -19.690 -1.362 11.482 1.00 0.00 C ATOM 515 OE1 GLN A 30 -19.486 -0.393 12.360 1.00 0.00 O flip ATOM 516 NE2 GLN A 30 -20.557 -2.217 11.646 1.00 0.00 N flip ATOM 0 H GLN A 30 -17.070 0.379 8.801 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.743 1.055 7.891 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.442 -0.920 8.988 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.962 -1.272 8.118 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.537 -2.443 10.030 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -17.836 -0.907 10.501 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -20.688 -2.951 10.949 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -21.146 -2.193 12.479 1.00 0.00 H new ATOM 525 N LYS A 31 -18.694 2.078 10.806 1.00 0.00 N ATOM 526 CA LYS A 31 -19.011 3.064 11.869 1.00 0.00 C ATOM 527 C LYS A 31 -19.605 4.338 11.231 1.00 0.00 C ATOM 528 O LYS A 31 -20.762 4.720 11.504 1.00 0.00 O ATOM 529 CB LYS A 31 -17.728 3.409 12.685 1.00 0.00 C ATOM 530 CG LYS A 31 -17.158 2.241 13.525 1.00 0.00 C ATOM 531 CD LYS A 31 -17.971 1.952 14.802 1.00 0.00 C ATOM 532 CE LYS A 31 -17.959 3.146 15.769 1.00 0.00 C ATOM 533 NZ LYS A 31 -18.685 2.861 17.025 1.00 0.00 N ATOM 0 H LYS A 31 -17.720 1.775 10.797 1.00 0.00 H new ATOM 0 HA LYS A 31 -19.744 2.634 12.551 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.957 3.751 11.995 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.952 4.242 13.352 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.129 1.341 12.910 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.129 2.471 13.802 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -19.000 1.714 14.532 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.562 1.075 15.303 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.928 3.412 16.001 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.409 4.010 15.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.649 3.696 17.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -19.676 2.633 16.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -18.241 2.053 17.507 1.00 0.00 H new ATOM 547 N LEU A 32 -18.823 4.930 10.315 1.00 0.00 N ATOM 548 CA LEU A 32 -19.174 6.195 9.651 1.00 0.00 C ATOM 549 C LEU A 32 -20.298 6.007 8.605 1.00 0.00 C ATOM 550 O LEU A 32 -21.093 6.924 8.382 1.00 0.00 O ATOM 551 CB LEU A 32 -17.888 6.845 9.051 1.00 0.00 C ATOM 552 CG LEU A 32 -17.098 6.014 7.980 1.00 0.00 C ATOM 553 CD1 LEU A 32 -17.688 6.159 6.563 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.594 6.351 7.995 1.00 0.00 C ATOM 0 H LEU A 32 -17.928 4.544 10.013 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.582 6.882 10.392 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.169 7.797 8.600 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.208 7.070 9.873 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.209 4.967 8.262 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.103 5.563 5.862 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -18.721 5.810 6.561 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.658 7.206 6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.080 5.756 7.240 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.456 7.410 7.778 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.180 6.126 8.978 1.00 0.00 H new ATOM 566 N ALA A 33 -20.355 4.813 7.973 1.00 0.00 N ATOM 567 CA ALA A 33 -21.357 4.508 6.926 1.00 0.00 C ATOM 568 C ALA A 33 -22.761 4.405 7.529 1.00 0.00 C ATOM 569 O ALA A 33 -23.704 5.050 7.059 1.00 0.00 O ATOM 570 CB ALA A 33 -21.002 3.207 6.184 1.00 0.00 C ATOM 0 H ALA A 33 -19.717 4.042 8.171 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.346 5.328 6.208 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.754 3.007 5.421 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.025 3.312 5.712 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.975 2.380 6.893 1.00 0.00 H new ATOM 576 N LYS A 34 -22.885 3.590 8.589 1.00 0.00 N ATOM 577 CA LYS A 34 -24.179 3.311 9.232 1.00 0.00 C ATOM 578 C LYS A 34 -24.733 4.552 9.970 1.00 0.00 C ATOM 579 O LYS A 34 -25.956 4.723 10.046 1.00 0.00 O ATOM 580 CB LYS A 34 -24.060 2.097 10.183 1.00 0.00 C ATOM 581 CG LYS A 34 -23.698 0.770 9.470 1.00 0.00 C ATOM 582 CD LYS A 34 -23.666 -0.444 10.429 1.00 0.00 C ATOM 583 CE LYS A 34 -25.035 -0.719 11.084 1.00 0.00 C ATOM 584 NZ LYS A 34 -25.011 -1.899 11.985 1.00 0.00 N ATOM 0 H LYS A 34 -22.097 3.109 9.022 1.00 0.00 H new ATOM 0 HA LYS A 34 -24.895 3.063 8.448 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.302 2.311 10.936 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -25.005 1.968 10.710 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.422 0.581 8.678 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.724 0.875 8.993 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.347 -1.329 9.878 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -22.924 -0.268 11.208 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -25.346 0.159 11.650 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -25.781 -0.877 10.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -25.955 -2.039 12.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -24.742 -2.744 11.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -24.320 -1.741 12.746 1.00 0.00 H new ATOM 598 N GLU A 35 -23.842 5.427 10.499 1.00 0.00 N ATOM 599 CA GLU A 35 -24.280 6.707 11.118 1.00 0.00 C ATOM 600 C GLU A 35 -24.676 7.742 10.037 1.00 0.00 C ATOM 601 O GLU A 35 -25.435 8.676 10.317 1.00 0.00 O ATOM 602 CB GLU A 35 -23.199 7.297 12.064 1.00 0.00 C ATOM 603 CG GLU A 35 -21.964 7.891 11.367 1.00 0.00 C ATOM 604 CD GLU A 35 -20.957 8.514 12.345 1.00 0.00 C ATOM 605 OE1 GLU A 35 -21.100 9.715 12.677 1.00 0.00 O ATOM 606 OE2 GLU A 35 -20.021 7.815 12.789 1.00 0.00 O ATOM 0 H GLU A 35 -22.833 5.276 10.511 1.00 0.00 H new ATOM 0 HA GLU A 35 -25.159 6.482 11.722 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -23.660 8.074 12.674 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -22.869 6.512 12.744 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.467 7.108 10.794 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -22.287 8.651 10.655 1.00 0.00 H new ATOM 613 N SER A 36 -24.143 7.576 8.806 1.00 0.00 N ATOM 614 CA SER A 36 -24.594 8.347 7.624 1.00 0.00 C ATOM 615 C SER A 36 -25.946 7.808 7.100 1.00 0.00 C ATOM 616 O SER A 36 -26.695 8.532 6.439 1.00 0.00 O ATOM 617 CB SER A 36 -23.528 8.296 6.508 1.00 0.00 C ATOM 618 OG SER A 36 -22.326 8.961 6.885 1.00 0.00 O ATOM 0 H SER A 36 -23.396 6.911 8.604 1.00 0.00 H new ATOM 0 HA SER A 36 -24.733 9.385 7.927 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.306 7.257 6.266 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.928 8.755 5.604 1.00 0.00 H new ATOM 0 HG SER A 36 -21.783 8.365 7.443 1.00 0.00 H new ATOM 624 N GLY A 37 -26.246 6.538 7.421 1.00 0.00 N ATOM 625 CA GLY A 37 -27.514 5.901 7.047 1.00 0.00 C ATOM 626 C GLY A 37 -27.401 5.026 5.804 1.00 0.00 C ATOM 627 O GLY A 37 -28.321 4.984 4.981 1.00 0.00 O ATOM 0 H GLY A 37 -25.617 5.929 7.945 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -27.868 5.294 7.880 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.264 6.673 6.874 1.00 0.00 H new ATOM 631 N PHE A 38 -26.262 4.323 5.682 1.00 0.00 N ATOM 632 CA PHE A 38 -25.984 3.406 4.559 1.00 0.00 C ATOM 633 C PHE A 38 -26.926 2.182 4.615 1.00 0.00 C ATOM 634 O PHE A 38 -26.880 1.403 5.576 1.00 0.00 O ATOM 635 CB PHE A 38 -24.495 2.976 4.602 1.00 0.00 C ATOM 636 CG PHE A 38 -24.040 2.073 3.459 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.250 2.433 2.126 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.402 0.862 3.717 1.00 0.00 C ATOM 639 CE1 PHE A 38 -23.835 1.607 1.094 1.00 0.00 C ATOM 640 CE2 PHE A 38 -22.989 0.045 2.686 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.209 0.413 1.376 1.00 0.00 C ATOM 0 H PHE A 38 -25.504 4.374 6.362 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.170 3.919 3.615 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -23.876 3.873 4.602 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.310 2.461 5.545 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.742 3.367 1.897 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.228 0.559 4.739 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.002 1.899 0.068 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.491 -0.888 2.906 1.00 0.00 H new ATOM 0 HZ PHE A 38 -22.891 -0.234 0.572 1.00 0.00 H new ATOM 651 N ASP A 39 -27.782 2.050 3.581 1.00 0.00 N ATOM 652 CA ASP A 39 -28.841 1.015 3.507 1.00 0.00 C ATOM 653 C ASP A 39 -28.249 -0.399 3.407 1.00 0.00 C ATOM 654 O ASP A 39 -28.733 -1.342 4.055 1.00 0.00 O ATOM 655 CB ASP A 39 -29.770 1.267 2.286 1.00 0.00 C ATOM 656 CG ASP A 39 -30.507 2.613 2.343 1.00 0.00 C ATOM 657 OD1 ASP A 39 -29.954 3.629 1.868 1.00 0.00 O ATOM 658 OD2 ASP A 39 -31.642 2.667 2.865 1.00 0.00 O ATOM 0 H ASP A 39 -27.760 2.663 2.766 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.419 1.084 4.428 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -29.176 1.226 1.373 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -30.503 0.463 2.226 1.00 0.00 H new ATOM 663 N GLY A 40 -27.200 -0.536 2.582 1.00 0.00 N ATOM 664 CA GLY A 40 -26.562 -1.828 2.348 1.00 0.00 C ATOM 665 C GLY A 40 -25.624 -2.253 3.476 1.00 0.00 C ATOM 666 O GLY A 40 -25.501 -1.563 4.494 1.00 0.00 O ATOM 0 H GLY A 40 -26.779 0.238 2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.333 -2.588 2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -26.000 -1.784 1.415 1.00 0.00 H new ATOM 670 N GLU A 41 -24.976 -3.415 3.289 1.00 0.00 N ATOM 671 CA GLU A 41 -23.945 -3.931 4.209 1.00 0.00 C ATOM 672 C GLU A 41 -22.575 -3.372 3.806 1.00 0.00 C ATOM 673 O GLU A 41 -22.353 -3.035 2.633 1.00 0.00 O ATOM 674 CB GLU A 41 -23.937 -5.487 4.204 1.00 0.00 C ATOM 675 CG GLU A 41 -23.578 -6.132 2.851 1.00 0.00 C ATOM 676 CD GLU A 41 -23.747 -7.662 2.854 1.00 0.00 C ATOM 677 OE1 GLU A 41 -24.886 -8.147 2.645 1.00 0.00 O ATOM 678 OE2 GLU A 41 -22.751 -8.384 3.068 1.00 0.00 O ATOM 0 H GLU A 41 -25.153 -4.027 2.492 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.173 -3.605 5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.227 -5.834 4.955 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -24.922 -5.841 4.509 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -24.208 -5.703 2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.547 -5.886 2.599 1.00 0.00 H new ATOM 685 N LEU A 42 -21.664 -3.293 4.785 1.00 0.00 N ATOM 686 CA LEU A 42 -20.317 -2.708 4.610 1.00 0.00 C ATOM 687 C LEU A 42 -19.446 -3.480 3.598 1.00 0.00 C ATOM 688 O LEU A 42 -18.460 -2.942 3.091 1.00 0.00 O ATOM 689 CB LEU A 42 -19.570 -2.613 5.959 1.00 0.00 C ATOM 690 CG LEU A 42 -19.406 -3.953 6.772 1.00 0.00 C ATOM 691 CD1 LEU A 42 -18.031 -4.015 7.464 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.544 -4.137 7.806 1.00 0.00 C ATOM 0 H LEU A 42 -21.837 -3.635 5.730 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.482 -1.708 4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.577 -2.206 5.770 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -20.095 -1.895 6.589 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.470 -4.774 6.058 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.944 -4.950 8.018 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.243 -3.964 6.713 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.932 -3.175 8.152 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.397 -5.072 8.347 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.534 -3.305 8.510 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.504 -4.164 7.290 1.00 0.00 H new ATOM 704 N ALA A 43 -19.805 -4.742 3.322 1.00 0.00 N ATOM 705 CA ALA A 43 -19.139 -5.551 2.279 1.00 0.00 C ATOM 706 C ALA A 43 -19.376 -4.941 0.875 1.00 0.00 C ATOM 707 O ALA A 43 -18.519 -5.029 -0.010 1.00 0.00 O ATOM 708 CB ALA A 43 -19.653 -6.996 2.333 1.00 0.00 C ATOM 0 H ALA A 43 -20.557 -5.231 3.807 1.00 0.00 H new ATOM 0 HA ALA A 43 -18.066 -5.550 2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.159 -7.587 1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.436 -7.423 3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.730 -7.006 2.163 1.00 0.00 H new ATOM 714 N ASP A 44 -20.549 -4.304 0.708 1.00 0.00 N ATOM 715 CA ASP A 44 -20.967 -3.650 -0.553 1.00 0.00 C ATOM 716 C ASP A 44 -20.819 -2.108 -0.427 1.00 0.00 C ATOM 717 O ASP A 44 -21.394 -1.331 -1.211 1.00 0.00 O ATOM 718 CB ASP A 44 -22.432 -4.078 -0.875 1.00 0.00 C ATOM 719 CG ASP A 44 -22.935 -3.596 -2.252 1.00 0.00 C ATOM 720 OD1 ASP A 44 -22.317 -3.953 -3.280 1.00 0.00 O ATOM 721 OD2 ASP A 44 -23.947 -2.862 -2.319 1.00 0.00 O ATOM 0 H ASP A 44 -21.244 -4.226 1.451 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.328 -3.964 -1.379 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.500 -5.165 -0.834 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -23.093 -3.688 -0.101 1.00 0.00 H new ATOM 726 N LEU A 45 -20.001 -1.673 0.557 1.00 0.00 N ATOM 727 CA LEU A 45 -19.736 -0.247 0.793 1.00 0.00 C ATOM 728 C LEU A 45 -18.835 0.288 -0.324 1.00 0.00 C ATOM 729 O LEU A 45 -17.661 -0.081 -0.430 1.00 0.00 O ATOM 730 CB LEU A 45 -19.115 -0.008 2.192 1.00 0.00 C ATOM 731 CG LEU A 45 -18.858 1.475 2.586 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.110 2.367 2.403 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.320 1.548 4.025 1.00 0.00 C ATOM 0 H LEU A 45 -19.514 -2.297 1.200 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.680 0.298 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.773 -0.452 2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.168 -0.545 2.242 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.105 1.873 1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.873 3.391 2.693 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.421 2.348 1.358 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.919 1.991 3.029 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.142 2.589 4.295 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.050 1.116 4.709 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.386 0.991 4.093 1.00 0.00 H new ATOM 745 N THR A 46 -19.437 1.125 -1.171 1.00 0.00 N ATOM 746 CA THR A 46 -18.835 1.616 -2.402 1.00 0.00 C ATOM 747 C THR A 46 -17.818 2.733 -2.095 1.00 0.00 C ATOM 748 O THR A 46 -18.059 3.569 -1.216 1.00 0.00 O ATOM 749 CB THR A 46 -19.962 2.126 -3.374 1.00 0.00 C ATOM 750 OG1 THR A 46 -21.237 1.559 -2.996 1.00 0.00 O ATOM 751 CG2 THR A 46 -19.682 1.738 -4.823 1.00 0.00 C ATOM 0 H THR A 46 -20.378 1.486 -1.012 1.00 0.00 H new ATOM 0 HA THR A 46 -18.298 0.803 -2.890 1.00 0.00 H new ATOM 0 HB THR A 46 -19.982 3.213 -3.295 1.00 0.00 H new ATOM 0 HG1 THR A 46 -21.933 1.883 -3.605 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.484 2.109 -5.461 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.735 2.175 -5.140 1.00 0.00 H new ATOM 0 HG23 THR A 46 -19.627 0.652 -4.905 1.00 0.00 H new ATOM 759 N ASP A 47 -16.707 2.740 -2.844 1.00 0.00 N ATOM 760 CA ASP A 47 -15.531 3.600 -2.575 1.00 0.00 C ATOM 761 C ASP A 47 -15.899 5.094 -2.581 1.00 0.00 C ATOM 762 O ASP A 47 -15.494 5.844 -1.682 1.00 0.00 O ATOM 763 CB ASP A 47 -14.438 3.334 -3.633 1.00 0.00 C ATOM 764 CG ASP A 47 -14.012 1.865 -3.687 1.00 0.00 C ATOM 765 OD1 ASP A 47 -14.746 1.048 -4.281 1.00 0.00 O ATOM 766 OD2 ASP A 47 -12.950 1.519 -3.152 1.00 0.00 O ATOM 0 H ASP A 47 -16.592 2.145 -3.664 1.00 0.00 H new ATOM 0 HA ASP A 47 -15.160 3.351 -1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -14.806 3.637 -4.613 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.568 3.952 -3.413 1.00 0.00 H new ATOM 771 N ASP A 48 -16.710 5.496 -3.581 1.00 0.00 N ATOM 772 CA ASP A 48 -17.125 6.905 -3.784 1.00 0.00 C ATOM 773 C ASP A 48 -17.866 7.466 -2.553 1.00 0.00 C ATOM 774 O ASP A 48 -17.789 8.661 -2.270 1.00 0.00 O ATOM 775 CB ASP A 48 -18.015 7.035 -5.050 1.00 0.00 C ATOM 776 CG ASP A 48 -18.292 8.504 -5.455 1.00 0.00 C ATOM 777 OD1 ASP A 48 -17.482 9.084 -6.214 1.00 0.00 O ATOM 778 OD2 ASP A 48 -19.318 9.085 -5.027 1.00 0.00 O ATOM 0 H ASP A 48 -17.098 4.854 -4.273 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.219 7.494 -3.924 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.531 6.521 -5.881 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.964 6.529 -4.872 1.00 0.00 H new ATOM 783 N ILE A 49 -18.561 6.578 -1.822 1.00 0.00 N ATOM 784 CA ILE A 49 -19.292 6.939 -0.594 1.00 0.00 C ATOM 785 C ILE A 49 -18.312 7.395 0.510 1.00 0.00 C ATOM 786 O ILE A 49 -18.528 8.429 1.155 1.00 0.00 O ATOM 787 CB ILE A 49 -20.161 5.733 -0.079 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.133 5.243 -1.198 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.933 6.088 1.218 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.940 3.999 -0.843 1.00 0.00 C ATOM 0 H ILE A 49 -18.632 5.590 -2.065 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.959 7.766 -0.835 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.482 4.918 0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.824 6.051 -1.439 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.554 5.039 -2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.520 5.228 1.539 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.224 6.356 2.001 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.598 6.930 1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.586 3.734 -1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.261 3.173 -0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.550 4.200 0.037 1.00 0.00 H new ATOM 802 N LEU A 50 -17.220 6.624 0.697 1.00 0.00 N ATOM 803 CA LEU A 50 -16.187 6.946 1.707 1.00 0.00 C ATOM 804 C LEU A 50 -15.499 8.268 1.369 1.00 0.00 C ATOM 805 O LEU A 50 -15.364 9.153 2.220 1.00 0.00 O ATOM 806 CB LEU A 50 -15.113 5.826 1.825 1.00 0.00 C ATOM 807 CG LEU A 50 -15.581 4.458 2.387 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.553 4.651 3.557 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.176 3.558 1.296 1.00 0.00 C ATOM 0 H LEU A 50 -17.030 5.776 0.163 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.699 7.030 2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.688 5.658 0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.307 6.195 2.459 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.699 3.942 2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -16.867 3.677 3.934 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -16.058 5.206 4.354 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.427 5.207 3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.490 2.611 1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -17.037 4.052 0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.424 3.370 0.529 1.00 0.00 H new ATOM 821 N ILE A 51 -15.080 8.382 0.106 1.00 0.00 N ATOM 822 CA ILE A 51 -14.401 9.571 -0.399 1.00 0.00 C ATOM 823 C ILE A 51 -15.303 10.824 -0.195 1.00 0.00 C ATOM 824 O ILE A 51 -14.929 11.722 0.555 1.00 0.00 O ATOM 825 CB ILE A 51 -13.925 9.355 -1.901 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.594 8.511 -1.970 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.733 10.688 -2.653 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.634 7.119 -1.355 1.00 0.00 C ATOM 0 H ILE A 51 -15.204 7.650 -0.593 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.490 9.749 0.172 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.723 8.800 -2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.308 8.412 -3.017 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.805 9.079 -1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.408 10.486 -3.674 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.677 11.233 -2.674 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.979 11.288 -2.144 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.660 6.644 -1.467 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.880 7.196 -0.296 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.391 6.519 -1.861 1.00 0.00 H new ATOM 840 N TYR A 52 -16.521 10.807 -0.771 1.00 0.00 N ATOM 841 CA TYR A 52 -17.503 11.926 -0.684 1.00 0.00 C ATOM 842 C TYR A 52 -17.760 12.387 0.774 1.00 0.00 C ATOM 843 O TYR A 52 -17.540 13.555 1.107 1.00 0.00 O ATOM 844 CB TYR A 52 -18.848 11.526 -1.353 1.00 0.00 C ATOM 845 CG TYR A 52 -19.902 12.657 -1.395 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.741 13.756 -2.242 1.00 0.00 C ATOM 847 CD2 TYR A 52 -21.046 12.629 -0.587 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.682 14.771 -2.284 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.984 13.644 -0.630 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.795 14.711 -1.474 1.00 0.00 C ATOM 851 OH TYR A 52 -22.732 15.723 -1.522 1.00 0.00 O ATOM 0 H TYR A 52 -16.861 10.015 -1.315 1.00 0.00 H new ATOM 0 HA TYR A 52 -17.062 12.767 -1.219 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.648 11.194 -2.372 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -19.267 10.675 -0.817 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.868 13.815 -2.875 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -21.199 11.797 0.084 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -20.544 15.609 -2.951 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.862 13.598 -0.002 1.00 0.00 H new ATOM 0 HH TYR A 52 -23.456 15.529 -0.890 1.00 0.00 H new ATOM 861 N HIS A 53 -18.192 11.439 1.629 1.00 0.00 N ATOM 862 CA HIS A 53 -18.667 11.730 3.008 1.00 0.00 C ATOM 863 C HIS A 53 -17.543 12.301 3.887 1.00 0.00 C ATOM 864 O HIS A 53 -17.748 13.255 4.650 1.00 0.00 O ATOM 865 CB HIS A 53 -19.276 10.457 3.672 1.00 0.00 C ATOM 866 CG HIS A 53 -20.593 9.998 3.094 1.00 0.00 C ATOM 867 ND1 HIS A 53 -21.571 9.394 3.856 1.00 0.00 N ATOM 868 CD2 HIS A 53 -21.077 10.024 1.830 1.00 0.00 C ATOM 869 CE1 HIS A 53 -22.592 9.074 3.084 1.00 0.00 C ATOM 870 NE2 HIS A 53 -22.317 9.447 1.855 1.00 0.00 N ATOM 0 H HIS A 53 -18.224 10.448 1.389 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.447 12.487 2.925 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -18.557 9.643 3.587 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -19.412 10.652 4.736 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -21.514 9.222 4.860 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -20.576 10.426 0.962 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -23.500 8.588 3.408 1.00 0.00 H new ATOM 879 N LEU A 54 -16.351 11.717 3.753 1.00 0.00 N ATOM 880 CA LEU A 54 -15.197 12.076 4.584 1.00 0.00 C ATOM 881 C LEU A 54 -14.549 13.384 4.092 1.00 0.00 C ATOM 882 O LEU A 54 -13.932 14.089 4.881 1.00 0.00 O ATOM 883 CB LEU A 54 -14.183 10.900 4.675 1.00 0.00 C ATOM 884 CG LEU A 54 -14.544 9.737 5.665 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.561 10.223 7.128 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.865 9.044 5.293 1.00 0.00 C ATOM 0 H LEU A 54 -16.157 10.985 3.069 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.548 12.262 5.599 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -14.064 10.475 3.678 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.214 11.307 4.966 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.755 8.991 5.571 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.815 9.391 7.785 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.577 10.609 7.395 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.303 11.013 7.240 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -16.071 8.247 6.007 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.677 9.771 5.316 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.785 8.622 4.291 1.00 0.00 H new ATOM 898 N LYS A 55 -14.712 13.704 2.791 1.00 0.00 N ATOM 899 CA LYS A 55 -14.299 15.008 2.240 1.00 0.00 C ATOM 900 C LYS A 55 -15.141 16.141 2.840 1.00 0.00 C ATOM 901 O LYS A 55 -14.616 17.218 3.111 1.00 0.00 O ATOM 902 CB LYS A 55 -14.413 15.030 0.698 1.00 0.00 C ATOM 903 CG LYS A 55 -13.325 14.221 -0.040 1.00 0.00 C ATOM 904 CD LYS A 55 -13.432 14.305 -1.579 1.00 0.00 C ATOM 905 CE LYS A 55 -14.858 14.073 -2.098 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.912 14.042 -3.579 1.00 0.00 N ATOM 0 H LYS A 55 -15.127 13.075 2.104 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.254 15.160 2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.391 14.642 0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.370 16.065 0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.344 14.582 0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.391 13.176 0.264 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.087 15.285 -1.908 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.765 13.567 -2.024 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -15.239 13.132 -1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.511 14.863 -1.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.892 13.883 -3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.572 14.949 -3.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.309 13.272 -3.932 1.00 0.00 H new ATOM 920 N MET A 56 -16.458 15.880 3.029 1.00 0.00 N ATOM 921 CA MET A 56 -17.392 16.862 3.631 1.00 0.00 C ATOM 922 C MET A 56 -16.904 17.279 5.035 1.00 0.00 C ATOM 923 O MET A 56 -16.752 18.479 5.323 1.00 0.00 O ATOM 924 CB MET A 56 -18.842 16.302 3.730 1.00 0.00 C ATOM 925 CG MET A 56 -19.449 15.801 2.412 1.00 0.00 C ATOM 926 SD MET A 56 -21.216 15.406 2.533 1.00 0.00 S ATOM 927 CE MET A 56 -21.284 14.331 3.970 1.00 0.00 C ATOM 0 H MET A 56 -16.897 14.996 2.772 1.00 0.00 H new ATOM 0 HA MET A 56 -17.409 17.732 2.975 1.00 0.00 H new ATOM 0 HB2 MET A 56 -18.848 15.481 4.447 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.487 17.082 4.133 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.306 16.561 1.644 1.00 0.00 H new ATOM 0 HG3 MET A 56 -18.908 14.913 2.086 1.00 0.00 H new ATOM 0 HE1 MET A 56 -21.959 13.499 3.770 1.00 0.00 H new ATOM 0 HE2 MET A 56 -20.287 13.946 4.184 1.00 0.00 H new ATOM 0 HE3 MET A 56 -21.648 14.895 4.829 1.00 0.00 H new