USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 586 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 43 MET CE :methyl 148:sc= -1.94 (180deg=-4.64!) USER MOD Set 1.2: A 47 SER OG : rot -77:sc= 0.248 USER MOD Single : A 16 HIS : no HD1:sc= -0.262 X(o=-0.26,f=-0.032) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.542 K(o=-0.54,f=-1.1) USER MOD Single : A 27 SER OG : rot 33:sc= 0.0364 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.0081) USER MOD Single : A 32 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.00901) USER MOD Single : A 34 LYS NZ :NH3+ 152:sc= -0.0811 (180deg=-0.478) USER MOD Single : A 36 HIS : no HD1:sc= -0.331 X(o=-0.33,f=-0.72) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.101) USER MOD Single : A 44 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.222) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 ASN : amide:sc= -0.0375 K(o=-0.038,f=-1.6) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= -0.704 USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0.21) USER MOD Single : A 77 MET CE :methyl 177:sc= 0 (180deg=-0.0169) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0.0313 USER MOD Single : A 87 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 15 -18.587 -3.533 2.690 1.00 0.00 N ATOM 18 CA ASP A 15 -18.050 -3.274 1.352 1.00 0.00 C ATOM 19 C ASP A 15 -16.655 -2.648 1.431 1.00 0.00 C ATOM 20 O ASP A 15 -16.517 -1.439 1.620 1.00 0.00 O ATOM 21 CB ASP A 15 -18.998 -2.366 0.563 1.00 0.00 C ATOM 22 CG ASP A 15 -19.138 -2.789 -0.886 1.00 0.00 C ATOM 23 OD1 ASP A 15 -19.733 -3.858 -1.137 1.00 0.00 O ATOM 24 OD2 ASP A 15 -18.652 -2.051 -1.770 1.00 0.00 O ATOM 0 HA ASP A 15 -17.964 -4.228 0.832 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.980 -2.373 1.036 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.631 -1.340 0.605 1.00 0.00 H new ATOM 29 N HIS A 16 -15.622 -3.481 1.286 1.00 0.00 N ATOM 30 CA HIS A 16 -14.239 -3.010 1.343 1.00 0.00 C ATOM 31 C HIS A 16 -13.371 -3.733 0.316 1.00 0.00 C ATOM 32 O HIS A 16 -13.766 -4.770 -0.220 1.00 0.00 O ATOM 33 CB HIS A 16 -13.662 -3.216 2.746 1.00 0.00 C ATOM 34 CG HIS A 16 -14.064 -2.154 3.721 1.00 0.00 C ATOM 35 ND1 HIS A 16 -14.866 -2.402 4.814 1.00 0.00 N ATOM 36 CD2 HIS A 16 -13.771 -0.833 3.763 1.00 0.00 C ATOM 37 CE1 HIS A 16 -15.049 -1.280 5.487 1.00 0.00 C ATOM 38 NE2 HIS A 16 -14.394 -0.314 4.870 1.00 0.00 N ATOM 0 H HIS A 16 -15.718 -4.484 1.128 1.00 0.00 H new ATOM 0 HA HIS A 16 -14.238 -1.945 1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.985 -4.186 3.124 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.574 -3.246 2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -13.161 -0.289 3.057 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -15.634 -1.172 6.388 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -14.357 0.661 5.168 1.00 0.00 H new ATOM 47 N ILE A 17 -12.185 -3.183 0.051 1.00 0.00 N ATOM 48 CA ILE A 17 -11.259 -3.782 -0.908 1.00 0.00 C ATOM 49 C ILE A 17 -10.090 -4.461 -0.197 1.00 0.00 C ATOM 50 O ILE A 17 -9.387 -3.840 0.604 1.00 0.00 O ATOM 51 CB ILE A 17 -10.716 -2.741 -1.916 1.00 0.00 C ATOM 52 CG1 ILE A 17 -9.937 -1.636 -1.193 1.00 0.00 C ATOM 53 CG2 ILE A 17 -11.858 -2.148 -2.731 1.00 0.00 C ATOM 54 CD1 ILE A 17 -9.488 -0.512 -2.102 1.00 0.00 C ATOM 0 H ILE A 17 -11.845 -2.326 0.486 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.826 -4.531 -1.460 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.031 -3.247 -2.596 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.561 -1.223 -0.401 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -9.062 -2.075 -0.714 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.461 -1.417 -3.436 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.365 -2.942 -3.279 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.567 -1.659 -2.062 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.944 0.232 -1.520 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.837 -0.911 -2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -10.359 -0.046 -2.562 1.00 0.00 H new ATOM 66 N ASN A 18 -9.896 -5.743 -0.493 1.00 0.00 N ATOM 67 CA ASN A 18 -8.820 -6.522 0.114 1.00 0.00 C ATOM 68 C ASN A 18 -7.513 -6.351 -0.659 1.00 0.00 C ATOM 69 O ASN A 18 -7.452 -6.627 -1.859 1.00 0.00 O ATOM 70 CB ASN A 18 -9.204 -8.004 0.166 1.00 0.00 C ATOM 71 CG ASN A 18 -8.788 -8.668 1.466 1.00 0.00 C ATOM 72 OD1 ASN A 18 -7.694 -8.428 1.977 1.00 0.00 O ATOM 73 ND2 ASN A 18 -9.660 -9.512 2.007 1.00 0.00 N ATOM 0 H ASN A 18 -10.472 -6.267 -1.152 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.669 -6.154 1.129 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -10.283 -8.101 0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.738 -8.526 -0.670 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.433 -9.990 2.879 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.556 -9.682 1.550 1.00 0.00 H new ATOM 80 N LEU A 19 -6.470 -5.898 0.035 1.00 0.00 N ATOM 81 CA LEU A 19 -5.166 -5.693 -0.591 1.00 0.00 C ATOM 82 C LEU A 19 -4.093 -6.559 0.063 1.00 0.00 C ATOM 83 O LEU A 19 -4.000 -6.631 1.290 1.00 0.00 O ATOM 84 CB LEU A 19 -4.763 -4.219 -0.516 1.00 0.00 C ATOM 85 CG LEU A 19 -5.074 -3.401 -1.772 1.00 0.00 C ATOM 86 CD1 LEU A 19 -6.558 -3.071 -1.841 1.00 0.00 C ATOM 87 CD2 LEU A 19 -4.237 -2.131 -1.800 1.00 0.00 C ATOM 0 H LEU A 19 -6.503 -5.667 1.028 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.251 -5.988 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.271 -3.761 0.333 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.693 -4.160 -0.317 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.818 -3.999 -2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.760 -2.489 -2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.135 -3.995 -1.869 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.843 -2.492 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.470 -1.561 -2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.461 -1.528 -0.920 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.179 -2.393 -1.801 1.00 0.00 H new ATOM 99 N LYS A 20 -3.281 -7.210 -0.770 1.00 0.00 N ATOM 100 CA LYS A 20 -2.206 -8.071 -0.286 1.00 0.00 C ATOM 101 C LYS A 20 -0.853 -7.383 -0.457 1.00 0.00 C ATOM 102 O LYS A 20 -0.238 -7.460 -1.522 1.00 0.00 O ATOM 103 CB LYS A 20 -2.210 -9.409 -1.033 1.00 0.00 C ATOM 104 CG LYS A 20 -3.563 -10.109 -1.041 1.00 0.00 C ATOM 105 CD LYS A 20 -3.569 -11.327 -0.131 1.00 0.00 C ATOM 106 CE LYS A 20 -4.389 -12.464 -0.724 1.00 0.00 C ATOM 107 NZ LYS A 20 -4.059 -13.776 -0.099 1.00 0.00 N ATOM 0 H LYS A 20 -3.349 -7.156 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.373 -8.261 0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.894 -9.240 -2.062 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.473 -10.070 -0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.336 -9.411 -0.720 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.810 -10.413 -2.058 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.546 -11.663 0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.976 -11.053 0.842 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.450 -12.255 -0.588 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.210 -12.519 -1.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.640 -14.522 -0.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.052 -13.989 -0.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.254 -13.733 0.922 1.00 0.00 H new ATOM 121 N VAL A 21 -0.396 -6.704 0.597 1.00 0.00 N ATOM 122 CA VAL A 21 0.884 -5.998 0.559 1.00 0.00 C ATOM 123 C VAL A 21 2.045 -6.945 0.857 1.00 0.00 C ATOM 124 O VAL A 21 2.187 -7.435 1.979 1.00 0.00 O ATOM 125 CB VAL A 21 0.922 -4.825 1.563 1.00 0.00 C ATOM 126 CG1 VAL A 21 2.156 -3.962 1.334 1.00 0.00 C ATOM 127 CG2 VAL A 21 -0.346 -3.987 1.468 1.00 0.00 C ATOM 0 H VAL A 21 -0.893 -6.629 1.485 1.00 0.00 H new ATOM 0 HA VAL A 21 0.989 -5.600 -0.450 1.00 0.00 H new ATOM 0 HB VAL A 21 0.977 -5.242 2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.164 -3.141 2.051 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.053 -4.567 1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.135 -3.559 0.322 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.295 -3.167 2.185 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.440 -3.582 0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.212 -4.611 1.691 1.00 0.00 H new ATOM 137 N ALA A 22 2.874 -7.194 -0.156 1.00 0.00 N ATOM 138 CA ALA A 22 4.026 -8.077 -0.009 1.00 0.00 C ATOM 139 C ALA A 22 5.323 -7.276 0.083 1.00 0.00 C ATOM 140 O ALA A 22 5.743 -6.640 -0.886 1.00 0.00 O ATOM 141 CB ALA A 22 4.087 -9.060 -1.170 1.00 0.00 C ATOM 0 H ALA A 22 2.767 -6.795 -1.089 1.00 0.00 H new ATOM 0 HA ALA A 22 3.911 -8.637 0.919 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.951 -9.713 -1.049 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.177 -9.661 -1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.176 -8.511 -2.107 1.00 0.00 H new ATOM 147 N GLY A 23 5.953 -7.311 1.257 1.00 0.00 N ATOM 148 CA GLY A 23 7.196 -6.588 1.460 1.00 0.00 C ATOM 149 C GLY A 23 8.393 -7.327 0.895 1.00 0.00 C ATOM 150 O GLY A 23 8.595 -8.507 1.191 1.00 0.00 O ATOM 0 H GLY A 23 5.623 -7.829 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.123 -5.607 0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.346 -6.421 2.527 1.00 0.00 H new ATOM 154 N GLN A 24 9.191 -6.633 0.082 1.00 0.00 N ATOM 155 CA GLN A 24 10.383 -7.229 -0.526 1.00 0.00 C ATOM 156 C GLN A 24 11.333 -7.775 0.540 1.00 0.00 C ATOM 157 O GLN A 24 11.974 -8.808 0.337 1.00 0.00 O ATOM 158 CB GLN A 24 11.112 -6.200 -1.395 1.00 0.00 C ATOM 159 CG GLN A 24 12.362 -6.742 -2.077 1.00 0.00 C ATOM 160 CD GLN A 24 13.040 -5.715 -2.968 1.00 0.00 C ATOM 161 OE1 GLN A 24 13.396 -6.007 -4.109 1.00 0.00 O ATOM 162 NE2 GLN A 24 13.223 -4.502 -2.452 1.00 0.00 N ATOM 0 H GLN A 24 9.034 -5.657 -0.171 1.00 0.00 H new ATOM 0 HA GLN A 24 10.057 -8.059 -1.153 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.425 -5.831 -2.157 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.389 -5.347 -0.776 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.067 -7.079 -1.317 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.095 -7.614 -2.674 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.913 -4.300 -1.501 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.673 -3.774 -3.007 1.00 0.00 H new ATOM 171 N ASP A 25 11.419 -7.080 1.675 1.00 0.00 N ATOM 172 CA ASP A 25 12.291 -7.504 2.769 1.00 0.00 C ATOM 173 C ASP A 25 11.868 -8.871 3.314 1.00 0.00 C ATOM 174 O ASP A 25 12.703 -9.641 3.792 1.00 0.00 O ATOM 175 CB ASP A 25 12.279 -6.468 3.899 1.00 0.00 C ATOM 176 CG ASP A 25 13.652 -6.255 4.511 1.00 0.00 C ATOM 177 OD1 ASP A 25 14.338 -7.258 4.800 1.00 0.00 O ATOM 178 OD2 ASP A 25 14.041 -5.084 4.702 1.00 0.00 O ATOM 0 H ASP A 25 10.897 -6.224 1.860 1.00 0.00 H new ATOM 0 HA ASP A 25 13.303 -7.588 2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.906 -5.519 3.513 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.585 -6.791 4.675 1.00 0.00 H new ATOM 183 N GLY A 26 10.567 -9.164 3.240 1.00 0.00 N ATOM 184 CA GLY A 26 10.056 -10.433 3.730 1.00 0.00 C ATOM 185 C GLY A 26 8.967 -10.259 4.775 1.00 0.00 C ATOM 186 O GLY A 26 9.093 -10.753 5.896 1.00 0.00 O ATOM 0 H GLY A 26 9.860 -8.542 2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.663 -11.010 2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.876 -11.010 4.157 1.00 0.00 H new ATOM 190 N SER A 27 7.897 -9.553 4.407 1.00 0.00 N ATOM 191 CA SER A 27 6.781 -9.311 5.322 1.00 0.00 C ATOM 192 C SER A 27 5.463 -9.181 4.558 1.00 0.00 C ATOM 193 O SER A 27 5.222 -8.177 3.885 1.00 0.00 O ATOM 194 CB SER A 27 7.034 -8.043 6.145 1.00 0.00 C ATOM 195 OG SER A 27 7.651 -8.352 7.382 1.00 0.00 O ATOM 0 H SER A 27 7.780 -9.139 3.482 1.00 0.00 H new ATOM 0 HA SER A 27 6.706 -10.165 5.995 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.668 -7.359 5.580 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.090 -7.528 6.325 1.00 0.00 H new ATOM 0 HG SER A 27 8.244 -9.124 7.268 1.00 0.00 H new ATOM 201 N VAL A 28 4.613 -10.202 4.669 1.00 0.00 N ATOM 202 CA VAL A 28 3.320 -10.201 3.990 1.00 0.00 C ATOM 203 C VAL A 28 2.172 -10.007 4.984 1.00 0.00 C ATOM 204 O VAL A 28 2.028 -10.771 5.940 1.00 0.00 O ATOM 205 CB VAL A 28 3.099 -11.506 3.187 1.00 0.00 C ATOM 206 CG1 VAL A 28 3.071 -12.722 4.106 1.00 0.00 C ATOM 207 CG2 VAL A 28 1.821 -11.418 2.364 1.00 0.00 C ATOM 0 H VAL A 28 4.798 -11.039 5.222 1.00 0.00 H new ATOM 0 HA VAL A 28 3.329 -9.363 3.294 1.00 0.00 H new ATOM 0 HB VAL A 28 3.940 -11.627 2.504 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.914 -13.623 3.513 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.019 -12.798 4.638 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.259 -12.616 4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.683 -12.344 1.807 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.971 -11.264 3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.894 -10.583 1.667 1.00 0.00 H new ATOM 217 N VAL A 29 1.361 -8.974 4.751 1.00 0.00 N ATOM 218 CA VAL A 29 0.227 -8.672 5.623 1.00 0.00 C ATOM 219 C VAL A 29 -0.993 -8.241 4.810 1.00 0.00 C ATOM 220 O VAL A 29 -0.871 -7.482 3.846 1.00 0.00 O ATOM 221 CB VAL A 29 0.572 -7.557 6.636 1.00 0.00 C ATOM 222 CG1 VAL A 29 -0.540 -7.402 7.665 1.00 0.00 C ATOM 223 CG2 VAL A 29 1.902 -7.839 7.321 1.00 0.00 C ATOM 0 H VAL A 29 1.469 -8.333 3.965 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.003 -9.588 6.167 1.00 0.00 H new ATOM 0 HB VAL A 29 0.665 -6.619 6.088 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.277 -6.612 8.369 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.470 -7.143 7.159 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.670 -8.340 8.205 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.123 -7.040 8.029 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.844 -8.789 7.852 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.693 -7.890 6.573 1.00 0.00 H new ATOM 233 N GLN A 30 -2.168 -8.726 5.211 1.00 0.00 N ATOM 234 CA GLN A 30 -3.415 -8.390 4.526 1.00 0.00 C ATOM 235 C GLN A 30 -4.082 -7.177 5.173 1.00 0.00 C ATOM 236 O GLN A 30 -4.247 -7.127 6.394 1.00 0.00 O ATOM 237 CB GLN A 30 -4.372 -9.586 4.547 1.00 0.00 C ATOM 238 CG GLN A 30 -4.142 -10.575 3.413 1.00 0.00 C ATOM 239 CD GLN A 30 -4.290 -12.020 3.854 1.00 0.00 C ATOM 240 OE1 GLN A 30 -5.246 -12.377 4.542 1.00 0.00 O ATOM 241 NE2 GLN A 30 -3.342 -12.861 3.457 1.00 0.00 N ATOM 0 H GLN A 30 -2.282 -9.353 6.007 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.177 -8.142 3.491 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.267 -10.107 5.498 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.397 -9.220 4.496 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.850 -10.371 2.610 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.143 -10.425 3.003 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.566 -12.523 2.887 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.390 -13.845 3.722 1.00 0.00 H new ATOM 250 N PHE A 31 -4.466 -6.203 4.346 1.00 0.00 N ATOM 251 CA PHE A 31 -5.118 -4.988 4.833 1.00 0.00 C ATOM 252 C PHE A 31 -6.548 -4.879 4.302 1.00 0.00 C ATOM 253 O PHE A 31 -6.895 -5.494 3.291 1.00 0.00 O ATOM 254 CB PHE A 31 -4.314 -3.752 4.418 1.00 0.00 C ATOM 255 CG PHE A 31 -3.684 -3.024 5.574 1.00 0.00 C ATOM 256 CD1 PHE A 31 -4.434 -2.162 6.360 1.00 0.00 C ATOM 257 CD2 PHE A 31 -2.342 -3.200 5.873 1.00 0.00 C ATOM 258 CE1 PHE A 31 -3.857 -1.491 7.422 1.00 0.00 C ATOM 259 CE2 PHE A 31 -1.761 -2.532 6.934 1.00 0.00 C ATOM 260 CZ PHE A 31 -2.519 -1.676 7.709 1.00 0.00 C ATOM 0 H PHE A 31 -4.336 -6.233 3.335 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.159 -5.042 5.921 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.532 -4.055 3.722 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -4.970 -3.066 3.882 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.481 -2.013 6.140 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.744 -3.867 5.270 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.452 -0.823 8.027 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -0.715 -2.679 7.157 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.066 -1.152 8.538 1.00 0.00 H new ATOM 270 N LYS A 32 -7.371 -4.088 4.991 1.00 0.00 N ATOM 271 CA LYS A 32 -8.763 -3.890 4.595 1.00 0.00 C ATOM 272 C LYS A 32 -9.126 -2.404 4.596 1.00 0.00 C ATOM 273 O LYS A 32 -9.492 -1.845 5.633 1.00 0.00 O ATOM 274 CB LYS A 32 -9.694 -4.661 5.535 1.00 0.00 C ATOM 275 CG LYS A 32 -9.759 -6.151 5.236 1.00 0.00 C ATOM 276 CD LYS A 32 -10.632 -6.888 6.242 1.00 0.00 C ATOM 277 CE LYS A 32 -12.072 -6.999 5.761 1.00 0.00 C ATOM 278 NZ LYS A 32 -12.945 -5.951 6.362 1.00 0.00 N ATOM 0 H LYS A 32 -7.096 -3.574 5.828 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.886 -4.271 3.581 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.359 -4.519 6.562 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.697 -4.240 5.466 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.153 -6.304 4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.753 -6.570 5.251 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.227 -7.886 6.413 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.607 -6.365 7.198 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.099 -6.914 4.675 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.463 -7.985 6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.740 -5.752 5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -13.312 -6.287 7.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.393 -5.082 6.509 1.00 0.00 H new ATOM 292 N ILE A 33 -9.022 -1.772 3.425 1.00 0.00 N ATOM 293 CA ILE A 33 -9.340 -0.350 3.282 1.00 0.00 C ATOM 294 C ILE A 33 -10.547 -0.141 2.364 1.00 0.00 C ATOM 295 O ILE A 33 -11.116 -1.103 1.844 1.00 0.00 O ATOM 296 CB ILE A 33 -8.138 0.453 2.730 1.00 0.00 C ATOM 297 CG1 ILE A 33 -7.544 -0.234 1.496 1.00 0.00 C ATOM 298 CG2 ILE A 33 -7.078 0.630 3.809 1.00 0.00 C ATOM 299 CD1 ILE A 33 -6.906 0.727 0.515 1.00 0.00 C ATOM 0 H ILE A 33 -8.720 -2.223 2.562 1.00 0.00 H new ATOM 0 HA ILE A 33 -9.579 0.017 4.280 1.00 0.00 H new ATOM 0 HB ILE A 33 -8.493 1.439 2.429 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -6.797 -0.960 1.819 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.330 -0.791 0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.239 1.197 3.405 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.506 1.168 4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -6.729 -0.348 4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -6.507 0.170 -0.333 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.654 1.438 0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.097 1.266 1.008 1.00 0.00 H new ATOM 311 N LYS A 34 -10.933 1.122 2.172 1.00 0.00 N ATOM 312 CA LYS A 34 -12.072 1.460 1.318 1.00 0.00 C ATOM 313 C LYS A 34 -11.606 1.823 -0.091 1.00 0.00 C ATOM 314 O LYS A 34 -10.420 2.060 -0.321 1.00 0.00 O ATOM 315 CB LYS A 34 -12.873 2.630 1.910 1.00 0.00 C ATOM 316 CG LYS A 34 -12.868 2.686 3.432 1.00 0.00 C ATOM 317 CD LYS A 34 -11.806 3.644 3.953 1.00 0.00 C ATOM 318 CE LYS A 34 -12.413 4.763 4.788 1.00 0.00 C ATOM 319 NZ LYS A 34 -13.214 4.240 5.932 1.00 0.00 N ATOM 0 H LYS A 34 -10.473 1.927 2.597 1.00 0.00 H new ATOM 0 HA LYS A 34 -12.715 0.581 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -12.469 3.565 1.522 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -13.904 2.561 1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -13.849 3.000 3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -12.688 1.689 3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.083 3.093 4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.260 4.073 3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.617 5.404 5.167 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -13.048 5.383 4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.208 4.934 6.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -14.193 4.074 5.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.800 3.346 6.266 1.00 0.00 H new ATOM 333 N ARG A 35 -12.552 1.879 -1.030 1.00 0.00 N ATOM 334 CA ARG A 35 -12.240 2.229 -2.417 1.00 0.00 C ATOM 335 C ARG A 35 -12.434 3.730 -2.666 1.00 0.00 C ATOM 336 O ARG A 35 -12.814 4.143 -3.762 1.00 0.00 O ATOM 337 CB ARG A 35 -13.109 1.415 -3.386 1.00 0.00 C ATOM 338 CG ARG A 35 -14.604 1.574 -3.156 1.00 0.00 C ATOM 339 CD ARG A 35 -15.277 2.303 -4.309 1.00 0.00 C ATOM 340 NE ARG A 35 -16.335 3.201 -3.848 1.00 0.00 N ATOM 341 CZ ARG A 35 -17.502 2.785 -3.347 1.00 0.00 C ATOM 342 NH1 ARG A 35 -17.765 1.485 -3.236 1.00 0.00 N ATOM 343 NH2 ARG A 35 -18.409 3.674 -2.953 1.00 0.00 N ATOM 0 H ARG A 35 -13.539 1.687 -0.856 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.192 1.987 -2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.875 1.714 -4.408 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.848 0.361 -3.295 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -15.059 0.592 -3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -14.773 2.123 -2.230 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.531 2.875 -4.861 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -15.697 1.574 -5.003 1.00 0.00 H new ATOM 0 HE ARG A 35 -16.172 4.206 -3.913 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -17.073 0.797 -3.534 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -18.658 1.176 -2.852 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -18.214 4.672 -3.033 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -19.300 3.358 -2.570 1.00 0.00 H new ATOM 357 N HIS A 36 -12.163 4.541 -1.641 1.00 0.00 N ATOM 358 CA HIS A 36 -12.302 5.991 -1.748 1.00 0.00 C ATOM 359 C HIS A 36 -11.231 6.711 -0.921 1.00 0.00 C ATOM 360 O HIS A 36 -11.446 7.829 -0.449 1.00 0.00 O ATOM 361 CB HIS A 36 -13.701 6.422 -1.293 1.00 0.00 C ATOM 362 CG HIS A 36 -14.621 6.775 -2.424 1.00 0.00 C ATOM 363 ND1 HIS A 36 -14.199 7.416 -3.570 1.00 0.00 N ATOM 364 CD2 HIS A 36 -15.953 6.575 -2.577 1.00 0.00 C ATOM 365 CE1 HIS A 36 -15.230 7.595 -4.377 1.00 0.00 C ATOM 366 NE2 HIS A 36 -16.305 7.093 -3.800 1.00 0.00 N ATOM 0 H HIS A 36 -11.846 4.216 -0.728 1.00 0.00 H new ATOM 0 HA HIS A 36 -12.166 6.269 -2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -14.148 5.616 -0.711 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -13.609 7.282 -0.629 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -16.614 6.097 -1.869 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -15.198 8.072 -5.346 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -17.245 7.090 -4.197 1.00 0.00 H new ATOM 375 N THR A 37 -10.075 6.067 -0.753 1.00 0.00 N ATOM 376 CA THR A 37 -8.975 6.648 0.009 1.00 0.00 C ATOM 377 C THR A 37 -7.649 6.451 -0.725 1.00 0.00 C ATOM 378 O THR A 37 -7.341 5.344 -1.168 1.00 0.00 O ATOM 379 CB THR A 37 -8.901 6.025 1.408 1.00 0.00 C ATOM 380 OG1 THR A 37 -9.022 4.614 1.345 1.00 0.00 O ATOM 381 CG2 THR A 37 -9.976 6.535 2.343 1.00 0.00 C ATOM 0 H THR A 37 -9.879 5.142 -1.136 1.00 0.00 H new ATOM 0 HA THR A 37 -9.160 7.717 0.112 1.00 0.00 H new ATOM 0 HB THR A 37 -7.926 6.316 1.800 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.970 4.241 2.250 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.869 6.056 3.316 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.877 7.614 2.457 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.958 6.303 1.930 1.00 0.00 H new ATOM 389 N PRO A 38 -6.847 7.529 -0.868 1.00 0.00 N ATOM 390 CA PRO A 38 -5.550 7.467 -1.558 1.00 0.00 C ATOM 391 C PRO A 38 -4.611 6.429 -0.946 1.00 0.00 C ATOM 392 O PRO A 38 -4.835 5.962 0.173 1.00 0.00 O ATOM 393 CB PRO A 38 -4.971 8.877 -1.373 1.00 0.00 C ATOM 394 CG PRO A 38 -6.150 9.747 -1.105 1.00 0.00 C ATOM 395 CD PRO A 38 -7.144 8.888 -0.376 1.00 0.00 C ATOM 0 HA PRO A 38 -5.666 7.171 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.262 8.907 -0.545 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.434 9.203 -2.264 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.868 10.612 -0.505 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -6.572 10.129 -2.035 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.021 8.960 0.705 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.170 9.181 -0.600 1.00 0.00 H new ATOM 403 N LEU A 39 -3.553 6.078 -1.682 1.00 0.00 N ATOM 404 CA LEU A 39 -2.574 5.099 -1.202 1.00 0.00 C ATOM 405 C LEU A 39 -1.994 5.511 0.153 1.00 0.00 C ATOM 406 O LEU A 39 -1.516 4.665 0.910 1.00 0.00 O ATOM 407 CB LEU A 39 -1.444 4.914 -2.221 1.00 0.00 C ATOM 408 CG LEU A 39 -1.640 3.754 -3.202 1.00 0.00 C ATOM 409 CD1 LEU A 39 -0.476 3.676 -4.180 1.00 0.00 C ATOM 410 CD2 LEU A 39 -1.796 2.439 -2.451 1.00 0.00 C ATOM 0 H LEU A 39 -3.353 6.455 -2.608 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.095 4.150 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.334 5.837 -2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.510 4.759 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.553 3.936 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.634 2.846 -4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.411 4.607 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.452 3.519 -3.630 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.934 1.627 -3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.902 2.251 -1.856 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.664 2.496 -1.794 1.00 0.00 H new ATOM 422 N SER A 40 -2.043 6.813 0.457 1.00 0.00 N ATOM 423 CA SER A 40 -1.531 7.330 1.724 1.00 0.00 C ATOM 424 C SER A 40 -2.129 6.570 2.909 1.00 0.00 C ATOM 425 O SER A 40 -1.419 6.231 3.853 1.00 0.00 O ATOM 426 CB SER A 40 -1.834 8.827 1.854 1.00 0.00 C ATOM 427 OG SER A 40 -3.230 9.069 1.870 1.00 0.00 O ATOM 0 H SER A 40 -2.433 7.526 -0.160 1.00 0.00 H new ATOM 0 HA SER A 40 -0.451 7.185 1.733 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.385 9.213 2.769 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.379 9.366 1.023 1.00 0.00 H new ATOM 0 HG SER A 40 -3.394 10.031 1.955 1.00 0.00 H new ATOM 433 N LYS A 41 -3.435 6.299 2.850 1.00 0.00 N ATOM 434 CA LYS A 41 -4.116 5.570 3.920 1.00 0.00 C ATOM 435 C LYS A 41 -3.492 4.188 4.117 1.00 0.00 C ATOM 436 O LYS A 41 -3.165 3.802 5.238 1.00 0.00 O ATOM 437 CB LYS A 41 -5.613 5.430 3.615 1.00 0.00 C ATOM 438 CG LYS A 41 -6.506 5.691 4.818 1.00 0.00 C ATOM 439 CD LYS A 41 -6.447 4.546 5.820 1.00 0.00 C ATOM 440 CE LYS A 41 -6.491 5.057 7.252 1.00 0.00 C ATOM 441 NZ LYS A 41 -6.420 3.950 8.248 1.00 0.00 N ATOM 0 H LYS A 41 -4.039 6.573 2.075 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.999 6.141 4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.879 6.124 2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.807 4.425 3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.200 6.617 5.305 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.534 5.831 4.485 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.283 3.868 5.649 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.533 3.972 5.665 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.661 5.745 7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.410 5.623 7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.149 4.334 9.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.350 3.490 8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.712 3.252 7.942 1.00 0.00 H new ATOM 455 N LEU A 42 -3.322 3.452 3.016 1.00 0.00 N ATOM 456 CA LEU A 42 -2.729 2.117 3.066 1.00 0.00 C ATOM 457 C LEU A 42 -1.268 2.193 3.506 1.00 0.00 C ATOM 458 O LEU A 42 -0.843 1.457 4.396 1.00 0.00 O ATOM 459 CB LEU A 42 -2.830 1.433 1.696 1.00 0.00 C ATOM 460 CG LEU A 42 -3.045 -0.086 1.730 1.00 0.00 C ATOM 461 CD1 LEU A 42 -1.813 -0.795 2.270 1.00 0.00 C ATOM 462 CD2 LEU A 42 -4.269 -0.436 2.563 1.00 0.00 C ATOM 0 H LEU A 42 -3.587 3.759 2.080 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.283 1.526 3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.652 1.886 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.917 1.641 1.137 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.214 -0.427 0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.989 -1.871 2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.958 -0.576 1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.608 -0.447 3.282 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.404 -1.518 2.575 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.130 -0.077 3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.151 0.035 2.129 1.00 0.00 H new ATOM 474 N MET A 43 -0.506 3.090 2.877 1.00 0.00 N ATOM 475 CA MET A 43 0.910 3.267 3.202 1.00 0.00 C ATOM 476 C MET A 43 1.095 3.688 4.658 1.00 0.00 C ATOM 477 O MET A 43 1.883 3.085 5.388 1.00 0.00 O ATOM 478 CB MET A 43 1.550 4.308 2.277 1.00 0.00 C ATOM 479 CG MET A 43 3.065 4.194 2.192 1.00 0.00 C ATOM 480 SD MET A 43 3.914 5.611 2.916 1.00 0.00 S ATOM 481 CE MET A 43 4.083 5.079 4.618 1.00 0.00 C ATOM 0 H MET A 43 -0.847 3.706 2.139 1.00 0.00 H new ATOM 0 HA MET A 43 1.404 2.306 3.055 1.00 0.00 H new ATOM 0 HB2 MET A 43 1.129 4.202 1.277 1.00 0.00 H new ATOM 0 HB3 MET A 43 1.288 5.306 2.629 1.00 0.00 H new ATOM 0 HG2 MET A 43 3.386 3.285 2.701 1.00 0.00 H new ATOM 0 HG3 MET A 43 3.359 4.095 1.147 1.00 0.00 H new ATOM 0 HE1 MET A 43 5.000 5.492 5.039 1.00 0.00 H new ATOM 0 HE2 MET A 43 3.228 5.430 5.196 1.00 0.00 H new ATOM 0 HE3 MET A 43 4.125 3.990 4.657 1.00 0.00 H new ATOM 491 N LYS A 44 0.367 4.724 5.073 1.00 0.00 N ATOM 492 CA LYS A 44 0.452 5.225 6.443 1.00 0.00 C ATOM 493 C LYS A 44 0.124 4.122 7.445 1.00 0.00 C ATOM 494 O LYS A 44 0.926 3.819 8.328 1.00 0.00 O ATOM 495 CB LYS A 44 -0.497 6.411 6.646 1.00 0.00 C ATOM 496 CG LYS A 44 0.038 7.723 6.095 1.00 0.00 C ATOM 497 CD LYS A 44 -1.070 8.751 5.930 1.00 0.00 C ATOM 498 CE LYS A 44 -0.509 10.128 5.613 1.00 0.00 C ATOM 499 NZ LYS A 44 -1.535 11.021 5.005 1.00 0.00 N ATOM 0 H LYS A 44 -0.288 5.232 4.479 1.00 0.00 H new ATOM 0 HA LYS A 44 1.475 5.560 6.613 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.451 6.188 6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.695 6.528 7.711 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.803 8.115 6.765 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.518 7.546 5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.742 8.438 5.131 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.662 8.800 6.844 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.127 10.583 6.527 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.335 10.028 4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -1.064 11.771 4.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.147 10.466 4.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.111 11.450 5.757 1.00 0.00 H new ATOM 513 N ALA A 45 -1.056 3.519 7.298 1.00 0.00 N ATOM 514 CA ALA A 45 -1.487 2.444 8.189 1.00 0.00 C ATOM 515 C ALA A 45 -0.505 1.273 8.162 1.00 0.00 C ATOM 516 O ALA A 45 -0.184 0.702 9.202 1.00 0.00 O ATOM 517 CB ALA A 45 -2.885 1.969 7.817 1.00 0.00 C ATOM 0 H ALA A 45 -1.730 3.757 6.570 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.509 2.842 9.203 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.189 1.168 8.491 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.586 2.800 7.901 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.883 1.598 6.792 1.00 0.00 H new ATOM 523 N TYR A 46 -0.033 0.921 6.966 1.00 0.00 N ATOM 524 CA TYR A 46 0.911 -0.182 6.807 1.00 0.00 C ATOM 525 C TYR A 46 2.226 0.105 7.535 1.00 0.00 C ATOM 526 O TYR A 46 2.695 -0.716 8.321 1.00 0.00 O ATOM 527 CB TYR A 46 1.179 -0.450 5.322 1.00 0.00 C ATOM 528 CG TYR A 46 2.029 -1.677 5.071 1.00 0.00 C ATOM 529 CD1 TYR A 46 1.510 -2.955 5.246 1.00 0.00 C ATOM 530 CD2 TYR A 46 3.349 -1.557 4.658 1.00 0.00 C ATOM 531 CE1 TYR A 46 2.285 -4.077 5.018 1.00 0.00 C ATOM 532 CE2 TYR A 46 4.129 -2.672 4.428 1.00 0.00 C ATOM 533 CZ TYR A 46 3.593 -3.930 4.607 1.00 0.00 C ATOM 534 OH TYR A 46 4.369 -5.044 4.380 1.00 0.00 O ATOM 0 H TYR A 46 -0.290 1.384 6.094 1.00 0.00 H new ATOM 0 HA TYR A 46 0.462 -1.070 7.252 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.227 -0.566 4.805 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.673 0.419 4.888 1.00 0.00 H new ATOM 0 HD1 TYR A 46 0.485 -3.073 5.565 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.773 -0.574 4.514 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.868 -5.063 5.161 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.155 -2.560 4.109 1.00 0.00 H new ATOM 0 HH TYR A 46 5.265 -4.766 4.095 1.00 0.00 H new ATOM 544 N SER A 47 2.812 1.273 7.269 1.00 0.00 N ATOM 545 CA SER A 47 4.072 1.662 7.904 1.00 0.00 C ATOM 546 C SER A 47 3.905 1.796 9.417 1.00 0.00 C ATOM 547 O SER A 47 4.745 1.327 10.184 1.00 0.00 O ATOM 548 CB SER A 47 4.593 2.978 7.313 1.00 0.00 C ATOM 549 OG SER A 47 3.709 4.054 7.581 1.00 0.00 O ATOM 0 H SER A 47 2.436 1.964 6.620 1.00 0.00 H new ATOM 0 HA SER A 47 4.801 0.876 7.706 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.576 3.201 7.729 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.720 2.869 6.236 1.00 0.00 H new ATOM 0 HG SER A 47 2.936 3.999 6.981 1.00 0.00 H new ATOM 555 N GLU A 48 2.812 2.433 9.836 1.00 0.00 N ATOM 556 CA GLU A 48 2.529 2.623 11.257 1.00 0.00 C ATOM 557 C GLU A 48 2.278 1.280 11.950 1.00 0.00 C ATOM 558 O GLU A 48 2.680 1.083 13.098 1.00 0.00 O ATOM 559 CB GLU A 48 1.318 3.544 11.442 1.00 0.00 C ATOM 560 CG GLU A 48 1.462 4.513 12.606 1.00 0.00 C ATOM 561 CD GLU A 48 0.301 5.486 12.703 1.00 0.00 C ATOM 562 OE1 GLU A 48 0.171 6.349 11.809 1.00 0.00 O ATOM 563 OE2 GLU A 48 -0.478 5.385 13.674 1.00 0.00 O ATOM 0 H GLU A 48 2.108 2.826 9.211 1.00 0.00 H new ATOM 0 HA GLU A 48 3.402 3.089 11.715 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.160 4.112 10.525 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.428 2.934 11.596 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.537 3.949 13.536 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.391 5.072 12.496 1.00 0.00 H new ATOM 570 N ARG A 49 1.614 0.362 11.245 1.00 0.00 N ATOM 571 CA ARG A 49 1.312 -0.961 11.791 1.00 0.00 C ATOM 572 C ARG A 49 2.561 -1.843 11.831 1.00 0.00 C ATOM 573 O ARG A 49 2.780 -2.574 12.797 1.00 0.00 O ATOM 574 CB ARG A 49 0.225 -1.649 10.960 1.00 0.00 C ATOM 575 CG ARG A 49 -1.188 -1.221 11.321 1.00 0.00 C ATOM 576 CD ARG A 49 -2.212 -2.270 10.914 1.00 0.00 C ATOM 577 NE ARG A 49 -2.365 -3.310 11.930 1.00 0.00 N ATOM 578 CZ ARG A 49 -3.086 -3.166 13.046 1.00 0.00 C ATOM 579 NH1 ARG A 49 -3.719 -2.023 13.299 1.00 0.00 N ATOM 580 NH2 ARG A 49 -3.169 -4.169 13.913 1.00 0.00 N ATOM 0 H ARG A 49 1.275 0.511 10.295 1.00 0.00 H new ATOM 0 HA ARG A 49 0.953 -0.822 12.811 1.00 0.00 H new ATOM 0 HB2 ARG A 49 0.400 -1.438 9.905 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.311 -2.728 11.088 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.253 -1.046 12.395 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.419 -0.276 10.830 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -3.174 -1.789 10.740 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.909 -2.726 9.971 1.00 0.00 H new ATOM 0 HE ARG A 49 -1.892 -4.201 11.778 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.656 -1.248 12.639 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.267 -1.922 14.153 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -2.683 -5.046 13.726 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -3.719 -4.062 14.766 1.00 0.00 H new ATOM 594 N GLN A 50 3.372 -1.777 10.773 1.00 0.00 N ATOM 595 CA GLN A 50 4.592 -2.578 10.688 1.00 0.00 C ATOM 596 C GLN A 50 5.690 -2.015 11.592 1.00 0.00 C ATOM 597 O GLN A 50 6.080 -2.650 12.572 1.00 0.00 O ATOM 598 CB GLN A 50 5.093 -2.644 9.239 1.00 0.00 C ATOM 599 CG GLN A 50 5.501 -4.040 8.794 1.00 0.00 C ATOM 600 CD GLN A 50 6.701 -4.572 9.556 1.00 0.00 C ATOM 601 OE1 GLN A 50 7.827 -4.117 9.356 1.00 0.00 O ATOM 602 NE2 GLN A 50 6.467 -5.541 10.434 1.00 0.00 N ATOM 0 H GLN A 50 3.205 -1.178 9.965 1.00 0.00 H new ATOM 0 HA GLN A 50 4.350 -3.585 11.028 1.00 0.00 H new ATOM 0 HB2 GLN A 50 4.310 -2.276 8.576 1.00 0.00 H new ATOM 0 HB3 GLN A 50 5.945 -1.974 9.128 1.00 0.00 H new ATOM 0 HG2 GLN A 50 4.660 -4.720 8.929 1.00 0.00 H new ATOM 0 HG3 GLN A 50 5.730 -4.024 7.729 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.518 -5.889 10.569 1.00 0.00 H new ATOM 0 HE22 GLN A 50 7.237 -5.937 10.974 1.00 0.00 H new ATOM 611 N GLY A 51 6.187 -0.825 11.251 1.00 0.00 N ATOM 612 CA GLY A 51 7.238 -0.202 12.038 1.00 0.00 C ATOM 613 C GLY A 51 8.175 0.632 11.185 1.00 0.00 C ATOM 614 O GLY A 51 9.396 0.542 11.321 1.00 0.00 O ATOM 0 H GLY A 51 5.879 -0.283 10.444 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.789 0.429 12.805 1.00 0.00 H new ATOM 0 HA3 GLY A 51 7.809 -0.974 12.554 1.00 0.00 H new ATOM 618 N LEU A 52 7.597 1.445 10.301 1.00 0.00 N ATOM 619 CA LEU A 52 8.378 2.301 9.416 1.00 0.00 C ATOM 620 C LEU A 52 7.887 3.749 9.494 1.00 0.00 C ATOM 621 O LEU A 52 7.177 4.124 10.429 1.00 0.00 O ATOM 622 CB LEU A 52 8.301 1.789 7.970 1.00 0.00 C ATOM 623 CG LEU A 52 8.406 0.269 7.804 1.00 0.00 C ATOM 624 CD1 LEU A 52 7.068 -0.317 7.377 1.00 0.00 C ATOM 625 CD2 LEU A 52 9.491 -0.085 6.795 1.00 0.00 C ATOM 0 H LEU A 52 6.587 1.527 10.181 1.00 0.00 H new ATOM 0 HA LEU A 52 9.418 2.272 9.741 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.358 2.121 7.535 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.100 2.256 7.394 1.00 0.00 H new ATOM 0 HG LEU A 52 8.678 -0.163 8.767 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.163 -1.397 7.264 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.316 -0.096 8.134 1.00 0.00 H new ATOM 0 HD13 LEU A 52 6.766 0.122 6.426 1.00 0.00 H new ATOM 0 HD21 LEU A 52 9.551 -1.168 6.690 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.249 0.360 5.830 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.450 0.300 7.142 1.00 0.00 H new ATOM 637 N SER A 53 8.272 4.555 8.506 1.00 0.00 N ATOM 638 CA SER A 53 7.880 5.963 8.454 1.00 0.00 C ATOM 639 C SER A 53 7.502 6.374 7.032 1.00 0.00 C ATOM 640 O SER A 53 7.657 5.595 6.092 1.00 0.00 O ATOM 641 CB SER A 53 9.021 6.850 8.961 1.00 0.00 C ATOM 642 OG SER A 53 8.966 6.995 10.369 1.00 0.00 O ATOM 0 H SER A 53 8.858 4.255 7.727 1.00 0.00 H new ATOM 0 HA SER A 53 7.009 6.093 9.096 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.979 6.416 8.674 1.00 0.00 H new ATOM 0 HB3 SER A 53 8.961 7.830 8.489 1.00 0.00 H new ATOM 0 HG SER A 53 9.706 7.564 10.668 1.00 0.00 H new ATOM 648 N MET A 54 7.020 7.607 6.881 1.00 0.00 N ATOM 649 CA MET A 54 6.635 8.123 5.568 1.00 0.00 C ATOM 650 C MET A 54 7.769 8.946 4.947 1.00 0.00 C ATOM 651 O MET A 54 7.523 9.881 4.183 1.00 0.00 O ATOM 652 CB MET A 54 5.367 8.976 5.683 1.00 0.00 C ATOM 653 CG MET A 54 4.450 8.871 4.474 1.00 0.00 C ATOM 654 SD MET A 54 3.472 10.363 4.211 1.00 0.00 S ATOM 655 CE MET A 54 4.582 11.327 3.187 1.00 0.00 C ATOM 0 H MET A 54 6.887 8.265 7.649 1.00 0.00 H new ATOM 0 HA MET A 54 6.433 7.273 4.916 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.816 8.674 6.574 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.652 10.019 5.823 1.00 0.00 H new ATOM 0 HG2 MET A 54 5.049 8.673 3.585 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.780 8.021 4.604 1.00 0.00 H new ATOM 0 HE1 MET A 54 4.115 12.281 2.942 1.00 0.00 H new ATOM 0 HE2 MET A 54 5.511 11.507 3.727 1.00 0.00 H new ATOM 0 HE3 MET A 54 4.796 10.781 2.268 1.00 0.00 H new ATOM 665 N ARG A 55 9.012 8.590 5.278 1.00 0.00 N ATOM 666 CA ARG A 55 10.180 9.291 4.752 1.00 0.00 C ATOM 667 C ARG A 55 11.042 8.377 3.874 1.00 0.00 C ATOM 668 O ARG A 55 12.008 8.834 3.259 1.00 0.00 O ATOM 669 CB ARG A 55 11.019 9.846 5.907 1.00 0.00 C ATOM 670 CG ARG A 55 11.905 11.017 5.513 1.00 0.00 C ATOM 671 CD ARG A 55 11.188 12.347 5.692 1.00 0.00 C ATOM 672 NE ARG A 55 10.842 12.608 7.090 1.00 0.00 N ATOM 673 CZ ARG A 55 9.932 13.506 7.479 1.00 0.00 C ATOM 674 NH1 ARG A 55 9.288 14.246 6.580 1.00 0.00 N ATOM 675 NH2 ARG A 55 9.667 13.669 8.770 1.00 0.00 N ATOM 0 H ARG A 55 9.233 7.819 5.909 1.00 0.00 H new ATOM 0 HA ARG A 55 9.823 10.112 4.130 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.352 10.161 6.710 1.00 0.00 H new ATOM 0 HB3 ARG A 55 11.644 9.047 6.306 1.00 0.00 H new ATOM 0 HG2 ARG A 55 12.812 11.008 6.118 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.214 10.907 4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.822 13.152 5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.280 12.352 5.088 1.00 0.00 H new ATOM 0 HE ARG A 55 11.325 12.072 7.811 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.488 14.130 5.586 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.595 14.929 6.884 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.158 13.108 9.466 1.00 0.00 H new ATOM 0 HH22 ARG A 55 8.972 14.355 9.065 1.00 0.00 H new ATOM 689 N GLN A 56 10.690 7.089 3.808 1.00 0.00 N ATOM 690 CA GLN A 56 11.430 6.136 2.998 1.00 0.00 C ATOM 691 C GLN A 56 10.570 4.909 2.713 1.00 0.00 C ATOM 692 O GLN A 56 10.735 3.856 3.331 1.00 0.00 O ATOM 693 CB GLN A 56 12.718 5.724 3.718 1.00 0.00 C ATOM 694 CG GLN A 56 13.837 5.307 2.776 1.00 0.00 C ATOM 695 CD GLN A 56 15.062 4.794 3.511 1.00 0.00 C ATOM 696 OE1 GLN A 56 16.174 5.276 3.299 1.00 0.00 O ATOM 697 NE2 GLN A 56 14.864 3.808 4.381 1.00 0.00 N ATOM 0 H GLN A 56 9.896 6.689 4.308 1.00 0.00 H new ATOM 0 HA GLN A 56 11.692 6.607 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.063 6.556 4.332 1.00 0.00 H new ATOM 0 HB3 GLN A 56 12.498 4.898 4.395 1.00 0.00 H new ATOM 0 HG2 GLN A 56 13.470 4.531 2.104 1.00 0.00 H new ATOM 0 HG3 GLN A 56 14.120 6.158 2.156 1.00 0.00 H new ATOM 0 HE21 GLN A 56 13.925 3.437 4.527 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.651 3.423 4.903 1.00 0.00 H new ATOM 706 N ILE A 57 9.655 5.063 1.763 1.00 0.00 N ATOM 707 CA ILE A 57 8.750 3.983 1.367 1.00 0.00 C ATOM 708 C ILE A 57 8.513 4.001 -0.143 1.00 0.00 C ATOM 709 O ILE A 57 8.681 5.033 -0.795 1.00 0.00 O ATOM 710 CB ILE A 57 7.382 4.088 2.084 1.00 0.00 C ATOM 711 CG1 ILE A 57 7.567 4.340 3.584 1.00 0.00 C ATOM 712 CG2 ILE A 57 6.555 2.830 1.858 1.00 0.00 C ATOM 713 CD1 ILE A 57 8.179 3.172 4.332 1.00 0.00 C ATOM 0 H ILE A 57 9.517 5.932 1.247 1.00 0.00 H new ATOM 0 HA ILE A 57 9.230 3.049 1.657 1.00 0.00 H new ATOM 0 HB ILE A 57 6.846 4.936 1.657 1.00 0.00 H new ATOM 0 HG12 ILE A 57 8.199 5.217 3.720 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.598 4.574 4.025 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.598 2.927 2.371 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.382 2.695 0.790 1.00 0.00 H new ATOM 0 HG23 ILE A 57 7.092 1.966 2.251 1.00 0.00 H new ATOM 0 HD11 ILE A 57 8.278 3.427 5.387 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.537 2.297 4.229 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.163 2.951 3.919 1.00 0.00 H new ATOM 725 N ARG A 58 8.115 2.853 -0.689 1.00 0.00 N ATOM 726 CA ARG A 58 7.846 2.734 -2.120 1.00 0.00 C ATOM 727 C ARG A 58 6.838 1.622 -2.397 1.00 0.00 C ATOM 728 O ARG A 58 7.105 0.451 -2.129 1.00 0.00 O ATOM 729 CB ARG A 58 9.144 2.460 -2.886 1.00 0.00 C ATOM 730 CG ARG A 58 9.013 2.632 -4.391 1.00 0.00 C ATOM 731 CD ARG A 58 9.538 3.985 -4.847 1.00 0.00 C ATOM 732 NE ARG A 58 8.896 4.441 -6.082 1.00 0.00 N ATOM 733 CZ ARG A 58 9.269 5.529 -6.761 1.00 0.00 C ATOM 734 NH1 ARG A 58 10.284 6.277 -6.336 1.00 0.00 N ATOM 735 NH2 ARG A 58 8.626 5.871 -7.872 1.00 0.00 N ATOM 0 H ARG A 58 7.972 1.992 -0.161 1.00 0.00 H new ATOM 0 HA ARG A 58 7.422 3.678 -2.461 1.00 0.00 H new ATOM 0 HB2 ARG A 58 9.921 3.131 -2.519 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.474 1.443 -2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.562 1.838 -4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.967 2.531 -4.680 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.372 4.721 -4.060 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.615 3.921 -5.002 1.00 0.00 H new ATOM 0 HE ARG A 58 8.116 3.894 -6.446 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.785 6.021 -5.485 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.562 7.106 -6.861 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.848 5.303 -8.206 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.911 6.702 -8.391 1.00 0.00 H new ATOM 749 N PHE A 59 5.684 1.993 -2.944 1.00 0.00 N ATOM 750 CA PHE A 59 4.641 1.022 -3.268 1.00 0.00 C ATOM 751 C PHE A 59 4.690 0.666 -4.750 1.00 0.00 C ATOM 752 O PHE A 59 4.980 1.517 -5.593 1.00 0.00 O ATOM 753 CB PHE A 59 3.259 1.571 -2.894 1.00 0.00 C ATOM 754 CG PHE A 59 2.813 1.184 -1.506 1.00 0.00 C ATOM 755 CD1 PHE A 59 3.640 1.389 -0.411 1.00 0.00 C ATOM 756 CD2 PHE A 59 1.566 0.612 -1.298 1.00 0.00 C ATOM 757 CE1 PHE A 59 3.232 1.034 0.861 1.00 0.00 C ATOM 758 CE2 PHE A 59 1.154 0.255 -0.028 1.00 0.00 C ATOM 759 CZ PHE A 59 1.988 0.466 1.052 1.00 0.00 C ATOM 0 H PHE A 59 5.447 2.958 -3.173 1.00 0.00 H new ATOM 0 HA PHE A 59 4.819 0.117 -2.687 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.276 2.658 -2.972 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.526 1.211 -3.616 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.615 1.831 -0.554 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.909 0.444 -2.139 1.00 0.00 H new ATOM 0 HE1 PHE A 59 3.885 1.201 1.705 1.00 0.00 H new ATOM 0 HE2 PHE A 59 0.180 -0.189 0.120 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.668 0.187 2.045 1.00 0.00 H new ATOM 769 N ARG A 60 4.421 -0.599 -5.062 1.00 0.00 N ATOM 770 CA ARG A 60 4.449 -1.065 -6.443 1.00 0.00 C ATOM 771 C ARG A 60 3.221 -1.910 -6.769 1.00 0.00 C ATOM 772 O ARG A 60 2.836 -2.788 -5.996 1.00 0.00 O ATOM 773 CB ARG A 60 5.723 -1.874 -6.700 1.00 0.00 C ATOM 774 CG ARG A 60 6.837 -1.068 -7.345 1.00 0.00 C ATOM 775 CD ARG A 60 7.876 -1.971 -7.986 1.00 0.00 C ATOM 776 NE ARG A 60 8.998 -1.212 -8.536 1.00 0.00 N ATOM 777 CZ ARG A 60 9.845 -1.688 -9.451 1.00 0.00 C ATOM 778 NH1 ARG A 60 9.708 -2.927 -9.917 1.00 0.00 N ATOM 779 NH2 ARG A 60 10.833 -0.923 -9.899 1.00 0.00 N ATOM 0 H ARG A 60 4.182 -1.317 -4.378 1.00 0.00 H new ATOM 0 HA ARG A 60 4.440 -0.190 -7.092 1.00 0.00 H new ATOM 0 HB2 ARG A 60 6.081 -2.281 -5.755 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.482 -2.722 -7.341 1.00 0.00 H new ATOM 0 HG2 ARG A 60 6.417 -0.402 -8.099 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.314 -0.438 -6.594 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.246 -2.680 -7.245 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.409 -2.554 -8.780 1.00 0.00 H new ATOM 0 HE ARG A 60 9.142 -0.260 -8.200 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.952 -3.520 -9.575 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.359 -3.284 -10.616 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.944 0.027 -9.544 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.481 -1.285 -10.598 1.00 0.00 H new ATOM 793 N PHE A 61 2.615 -1.638 -7.923 1.00 0.00 N ATOM 794 CA PHE A 61 1.434 -2.372 -8.365 1.00 0.00 C ATOM 795 C PHE A 61 1.725 -3.114 -9.666 1.00 0.00 C ATOM 796 O PHE A 61 1.800 -2.505 -10.736 1.00 0.00 O ATOM 797 CB PHE A 61 0.251 -1.417 -8.553 1.00 0.00 C ATOM 798 CG PHE A 61 -0.991 -2.082 -9.085 1.00 0.00 C ATOM 799 CD1 PHE A 61 -1.450 -3.273 -8.541 1.00 0.00 C ATOM 800 CD2 PHE A 61 -1.699 -1.513 -10.131 1.00 0.00 C ATOM 801 CE1 PHE A 61 -2.590 -3.880 -9.031 1.00 0.00 C ATOM 802 CE2 PHE A 61 -2.840 -2.116 -10.625 1.00 0.00 C ATOM 803 CZ PHE A 61 -3.286 -3.301 -10.075 1.00 0.00 C ATOM 0 H PHE A 61 2.924 -0.912 -8.570 1.00 0.00 H new ATOM 0 HA PHE A 61 1.174 -3.102 -7.598 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.019 -0.949 -7.596 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.545 -0.620 -9.235 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.910 -3.731 -7.725 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -1.355 -0.586 -10.566 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.937 -4.807 -8.598 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -3.382 -1.661 -11.441 1.00 0.00 H new ATOM 0 HZ PHE A 61 -4.177 -3.775 -10.460 1.00 0.00 H new ATOM 813 N ASP A 62 1.895 -4.432 -9.563 1.00 0.00 N ATOM 814 CA ASP A 62 2.186 -5.271 -10.725 1.00 0.00 C ATOM 815 C ASP A 62 3.472 -4.816 -11.423 1.00 0.00 C ATOM 816 O ASP A 62 3.572 -4.852 -12.651 1.00 0.00 O ATOM 817 CB ASP A 62 1.006 -5.248 -11.708 1.00 0.00 C ATOM 818 CG ASP A 62 0.678 -6.623 -12.262 1.00 0.00 C ATOM 819 OD1 ASP A 62 0.712 -7.603 -11.486 1.00 0.00 O ATOM 820 OD2 ASP A 62 0.385 -6.721 -13.472 1.00 0.00 O ATOM 0 H ASP A 62 1.836 -4.943 -8.682 1.00 0.00 H new ATOM 0 HA ASP A 62 2.334 -6.294 -10.378 1.00 0.00 H new ATOM 0 HB2 ASP A 62 0.127 -4.844 -11.205 1.00 0.00 H new ATOM 0 HB3 ASP A 62 1.239 -4.574 -12.533 1.00 0.00 H new ATOM 825 N GLY A 63 4.455 -4.390 -10.626 1.00 0.00 N ATOM 826 CA GLY A 63 5.723 -3.933 -11.177 1.00 0.00 C ATOM 827 C GLY A 63 5.682 -2.485 -11.645 1.00 0.00 C ATOM 828 O GLY A 63 6.455 -2.092 -12.520 1.00 0.00 O ATOM 0 H GLY A 63 4.394 -4.354 -9.608 1.00 0.00 H new ATOM 0 HA2 GLY A 63 6.501 -4.043 -10.422 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.000 -4.572 -12.015 1.00 0.00 H new ATOM 832 N GLN A 64 4.781 -1.690 -11.064 1.00 0.00 N ATOM 833 CA GLN A 64 4.646 -0.283 -11.431 1.00 0.00 C ATOM 834 C GLN A 64 4.903 0.624 -10.226 1.00 0.00 C ATOM 835 O GLN A 64 4.033 0.788 -9.368 1.00 0.00 O ATOM 836 CB GLN A 64 3.249 -0.021 -12.003 1.00 0.00 C ATOM 837 CG GLN A 64 3.120 1.317 -12.715 1.00 0.00 C ATOM 838 CD GLN A 64 2.376 1.206 -14.032 1.00 0.00 C ATOM 839 OE1 GLN A 64 2.988 1.128 -15.097 1.00 0.00 O ATOM 840 NE2 GLN A 64 1.049 1.200 -13.966 1.00 0.00 N ATOM 0 H GLN A 64 4.135 -1.999 -10.338 1.00 0.00 H new ATOM 0 HA GLN A 64 5.391 -0.055 -12.193 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.996 -0.819 -12.701 1.00 0.00 H new ATOM 0 HB3 GLN A 64 2.521 -0.063 -11.193 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.600 2.021 -12.066 1.00 0.00 H new ATOM 0 HG3 GLN A 64 4.114 1.725 -12.897 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.583 1.267 -13.061 1.00 0.00 H new ATOM 0 HE22 GLN A 64 0.496 1.129 -14.820 1.00 0.00 H new ATOM 849 N PRO A 65 6.112 1.223 -10.144 1.00 0.00 N ATOM 850 CA PRO A 65 6.490 2.116 -9.038 1.00 0.00 C ATOM 851 C PRO A 65 5.485 3.247 -8.822 1.00 0.00 C ATOM 852 O PRO A 65 5.219 4.034 -9.733 1.00 0.00 O ATOM 853 CB PRO A 65 7.841 2.686 -9.483 1.00 0.00 C ATOM 854 CG PRO A 65 8.392 1.675 -10.425 1.00 0.00 C ATOM 855 CD PRO A 65 7.206 1.066 -11.122 1.00 0.00 C ATOM 0 HA PRO A 65 6.525 1.583 -8.088 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.720 3.654 -9.969 1.00 0.00 H new ATOM 0 HB3 PRO A 65 8.506 2.837 -8.632 1.00 0.00 H new ATOM 0 HG2 PRO A 65 9.070 2.139 -11.142 1.00 0.00 H new ATOM 0 HG3 PRO A 65 8.963 0.915 -9.891 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.984 1.579 -12.058 1.00 0.00 H new ATOM 0 HD3 PRO A 65 7.379 0.018 -11.366 1.00 0.00 H new ATOM 863 N ILE A 66 4.934 3.319 -7.612 1.00 0.00 N ATOM 864 CA ILE A 66 3.956 4.349 -7.266 1.00 0.00 C ATOM 865 C ILE A 66 4.214 4.910 -5.866 1.00 0.00 C ATOM 866 O ILE A 66 4.803 4.240 -5.014 1.00 0.00 O ATOM 867 CB ILE A 66 2.508 3.807 -7.337 1.00 0.00 C ATOM 868 CG1 ILE A 66 2.394 2.476 -6.587 1.00 0.00 C ATOM 869 CG2 ILE A 66 2.075 3.642 -8.788 1.00 0.00 C ATOM 870 CD1 ILE A 66 0.987 1.918 -6.547 1.00 0.00 C ATOM 0 H ILE A 66 5.149 2.674 -6.852 1.00 0.00 H new ATOM 0 HA ILE A 66 4.070 5.147 -8.000 1.00 0.00 H new ATOM 0 HB ILE A 66 1.845 4.527 -6.858 1.00 0.00 H new ATOM 0 HG12 ILE A 66 3.052 1.746 -7.059 1.00 0.00 H new ATOM 0 HG13 ILE A 66 2.750 2.613 -5.566 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.055 3.260 -8.822 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.118 4.607 -9.293 1.00 0.00 H new ATOM 0 HG23 ILE A 66 2.742 2.940 -9.289 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.985 0.975 -6.000 1.00 0.00 H new ATOM 0 HD12 ILE A 66 0.328 2.628 -6.048 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.634 1.748 -7.564 1.00 0.00 H new ATOM 882 N ASN A 67 3.767 6.144 -5.638 1.00 0.00 N ATOM 883 CA ASN A 67 3.940 6.805 -4.344 1.00 0.00 C ATOM 884 C ASN A 67 2.696 6.617 -3.473 1.00 0.00 C ATOM 885 O ASN A 67 1.711 6.016 -3.907 1.00 0.00 O ATOM 886 CB ASN A 67 4.214 8.304 -4.541 1.00 0.00 C ATOM 887 CG ASN A 67 5.465 8.579 -5.362 1.00 0.00 C ATOM 888 OD1 ASN A 67 6.188 7.659 -5.747 1.00 0.00 O ATOM 889 ND2 ASN A 67 5.729 9.854 -5.634 1.00 0.00 N ATOM 0 H ASN A 67 3.281 6.708 -6.335 1.00 0.00 H new ATOM 0 HA ASN A 67 4.794 6.350 -3.841 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.356 8.763 -5.033 1.00 0.00 H new ATOM 0 HB3 ASN A 67 4.315 8.780 -3.566 1.00 0.00 H new ATOM 0 HD21 ASN A 67 6.555 10.099 -6.180 1.00 0.00 H new ATOM 0 HD22 ASN A 67 5.105 10.587 -5.297 1.00 0.00 H new ATOM 896 N GLU A 68 2.735 7.153 -2.252 1.00 0.00 N ATOM 897 CA GLU A 68 1.598 7.053 -1.331 1.00 0.00 C ATOM 898 C GLU A 68 0.561 8.150 -1.600 1.00 0.00 C ATOM 899 O GLU A 68 -0.154 8.571 -0.689 1.00 0.00 O ATOM 900 CB GLU A 68 2.064 7.129 0.133 1.00 0.00 C ATOM 901 CG GLU A 68 3.176 8.141 0.392 1.00 0.00 C ATOM 902 CD GLU A 68 2.833 9.536 -0.097 1.00 0.00 C ATOM 903 OE1 GLU A 68 2.078 10.242 0.603 1.00 0.00 O ATOM 904 OE2 GLU A 68 3.318 9.919 -1.182 1.00 0.00 O ATOM 0 H GLU A 68 3.537 7.659 -1.878 1.00 0.00 H new ATOM 0 HA GLU A 68 1.130 6.084 -1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.209 7.380 0.761 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.409 6.142 0.443 1.00 0.00 H new ATOM 0 HG2 GLU A 68 3.385 8.178 1.461 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.089 7.804 -0.099 1.00 0.00 H new ATOM 911 N THR A 69 0.474 8.605 -2.850 1.00 0.00 N ATOM 912 CA THR A 69 -0.484 9.641 -3.223 1.00 0.00 C ATOM 913 C THR A 69 -1.451 9.146 -4.304 1.00 0.00 C ATOM 914 O THR A 69 -2.251 9.926 -4.826 1.00 0.00 O ATOM 915 CB THR A 69 0.248 10.892 -3.720 1.00 0.00 C ATOM 916 OG1 THR A 69 1.140 10.570 -4.774 1.00 0.00 O ATOM 917 CG2 THR A 69 1.044 11.596 -2.641 1.00 0.00 C ATOM 0 H THR A 69 1.055 8.272 -3.619 1.00 0.00 H new ATOM 0 HA THR A 69 -1.062 9.890 -2.333 1.00 0.00 H new ATOM 0 HB THR A 69 -0.539 11.565 -4.061 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.595 11.383 -5.077 1.00 0.00 H new ATOM 0 HG21 THR A 69 1.535 12.472 -3.064 1.00 0.00 H new ATOM 0 HG22 THR A 69 0.374 11.908 -1.839 1.00 0.00 H new ATOM 0 HG23 THR A 69 1.796 10.916 -2.241 1.00 0.00 H new ATOM 925 N ASP A 70 -1.375 7.854 -4.645 1.00 0.00 N ATOM 926 CA ASP A 70 -2.249 7.287 -5.670 1.00 0.00 C ATOM 927 C ASP A 70 -3.719 7.384 -5.267 1.00 0.00 C ATOM 928 O ASP A 70 -4.041 7.593 -4.096 1.00 0.00 O ATOM 929 CB ASP A 70 -1.880 5.827 -5.944 1.00 0.00 C ATOM 930 CG ASP A 70 -2.244 5.390 -7.350 1.00 0.00 C ATOM 931 OD1 ASP A 70 -3.412 5.000 -7.568 1.00 0.00 O ATOM 932 OD2 ASP A 70 -1.365 5.442 -8.233 1.00 0.00 O ATOM 0 H ASP A 70 -0.723 7.190 -4.229 1.00 0.00 H new ATOM 0 HA ASP A 70 -2.106 7.869 -6.581 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -0.809 5.691 -5.791 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.389 5.186 -5.224 1.00 0.00 H new ATOM 937 N THR A 71 -4.604 7.225 -6.252 1.00 0.00 N ATOM 938 CA THR A 71 -6.048 7.289 -6.024 1.00 0.00 C ATOM 939 C THR A 71 -6.824 6.740 -7.226 1.00 0.00 C ATOM 940 O THR A 71 -7.619 5.813 -7.076 1.00 0.00 O ATOM 941 CB THR A 71 -6.505 8.724 -5.719 1.00 0.00 C ATOM 942 OG1 THR A 71 -5.429 9.646 -5.821 1.00 0.00 O ATOM 943 CG2 THR A 71 -7.109 8.873 -4.340 1.00 0.00 C ATOM 0 H THR A 71 -4.343 7.050 -7.222 1.00 0.00 H new ATOM 0 HA THR A 71 -6.262 6.666 -5.156 1.00 0.00 H new ATOM 0 HB THR A 71 -7.269 8.941 -6.466 1.00 0.00 H new ATOM 0 HG1 THR A 71 -5.753 10.550 -5.623 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.412 9.909 -4.185 1.00 0.00 H new ATOM 0 HG22 THR A 71 -7.980 8.223 -4.252 1.00 0.00 H new ATOM 0 HG23 THR A 71 -6.371 8.594 -3.588 1.00 0.00 H new ATOM 951 N PRO A 72 -6.609 7.300 -8.442 1.00 0.00 N ATOM 952 CA PRO A 72 -7.303 6.845 -9.655 1.00 0.00 C ATOM 953 C PRO A 72 -7.248 5.327 -9.833 1.00 0.00 C ATOM 954 O PRO A 72 -8.248 4.702 -10.189 1.00 0.00 O ATOM 955 CB PRO A 72 -6.543 7.545 -10.781 1.00 0.00 C ATOM 956 CG PRO A 72 -6.005 8.782 -10.155 1.00 0.00 C ATOM 957 CD PRO A 72 -5.682 8.418 -8.731 1.00 0.00 C ATOM 0 HA PRO A 72 -8.366 7.083 -9.626 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -5.742 6.916 -11.170 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.200 7.778 -11.619 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -5.116 9.130 -10.680 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -6.736 9.590 -10.195 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -4.641 8.115 -8.620 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -5.843 9.258 -8.055 1.00 0.00 H new ATOM 965 N ALA A 73 -6.079 4.742 -9.570 1.00 0.00 N ATOM 966 CA ALA A 73 -5.902 3.297 -9.687 1.00 0.00 C ATOM 967 C ALA A 73 -6.610 2.576 -8.545 1.00 0.00 C ATOM 968 O ALA A 73 -7.249 1.543 -8.751 1.00 0.00 O ATOM 969 CB ALA A 73 -4.421 2.941 -9.702 1.00 0.00 C ATOM 0 H ALA A 73 -5.243 5.247 -9.275 1.00 0.00 H new ATOM 0 HA ALA A 73 -6.346 2.972 -10.628 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -4.307 1.860 -9.790 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -3.939 3.427 -10.550 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -3.956 3.281 -8.777 1.00 0.00 H new ATOM 975 N GLN A 74 -6.497 3.137 -7.339 1.00 0.00 N ATOM 976 CA GLN A 74 -7.132 2.560 -6.157 1.00 0.00 C ATOM 977 C GLN A 74 -8.646 2.446 -6.351 1.00 0.00 C ATOM 978 O GLN A 74 -9.261 1.472 -5.917 1.00 0.00 O ATOM 979 CB GLN A 74 -6.822 3.410 -4.919 1.00 0.00 C ATOM 980 CG GLN A 74 -7.382 2.835 -3.627 1.00 0.00 C ATOM 981 CD GLN A 74 -6.317 2.178 -2.771 1.00 0.00 C ATOM 982 OE1 GLN A 74 -5.735 2.810 -1.890 1.00 0.00 O ATOM 983 NE2 GLN A 74 -6.057 0.901 -3.026 1.00 0.00 N ATOM 0 H GLN A 74 -5.970 3.991 -7.157 1.00 0.00 H new ATOM 0 HA GLN A 74 -6.729 1.558 -6.010 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -5.741 3.514 -4.822 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -7.227 4.411 -5.066 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -7.861 3.631 -3.057 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -8.155 2.104 -3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -6.564 0.415 -3.766 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -5.351 0.406 -2.482 1.00 0.00 H new ATOM 992 N LEU A 75 -9.238 3.442 -7.013 1.00 0.00 N ATOM 993 CA LEU A 75 -10.677 3.444 -7.270 1.00 0.00 C ATOM 994 C LEU A 75 -11.020 2.515 -8.433 1.00 0.00 C ATOM 995 O LEU A 75 -12.099 1.924 -8.465 1.00 0.00 O ATOM 996 CB LEU A 75 -11.166 4.862 -7.576 1.00 0.00 C ATOM 997 CG LEU A 75 -12.118 5.460 -6.536 1.00 0.00 C ATOM 998 CD1 LEU A 75 -12.133 6.979 -6.636 1.00 0.00 C ATOM 999 CD2 LEU A 75 -13.523 4.897 -6.711 1.00 0.00 C ATOM 0 H LEU A 75 -8.743 4.255 -7.380 1.00 0.00 H new ATOM 0 HA LEU A 75 -11.180 3.082 -6.373 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -10.299 5.516 -7.671 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.668 4.856 -8.544 1.00 0.00 H new ATOM 0 HG LEU A 75 -11.760 5.185 -5.544 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -12.815 7.386 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -11.129 7.365 -6.459 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -12.466 7.275 -7.631 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -14.186 5.333 -5.963 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -13.891 5.140 -7.708 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -13.499 3.814 -6.587 1.00 0.00 H new ATOM 1011 N GLU A 76 -10.092 2.390 -9.384 1.00 0.00 N ATOM 1012 CA GLU A 76 -10.293 1.528 -10.545 1.00 0.00 C ATOM 1013 C GLU A 76 -10.535 0.078 -10.115 1.00 0.00 C ATOM 1014 O GLU A 76 -11.302 -0.646 -10.750 1.00 0.00 O ATOM 1015 CB GLU A 76 -9.080 1.603 -11.481 1.00 0.00 C ATOM 1016 CG GLU A 76 -9.419 1.358 -12.946 1.00 0.00 C ATOM 1017 CD GLU A 76 -8.351 1.873 -13.895 1.00 0.00 C ATOM 1018 OE1 GLU A 76 -7.152 1.640 -13.630 1.00 0.00 O ATOM 1019 OE2 GLU A 76 -8.716 2.509 -14.907 1.00 0.00 O ATOM 0 H GLU A 76 -9.195 2.876 -9.371 1.00 0.00 H new ATOM 0 HA GLU A 76 -11.176 1.880 -11.079 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.618 2.585 -11.384 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.340 0.869 -11.161 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -9.556 0.289 -13.108 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -10.368 1.840 -13.179 1.00 0.00 H new ATOM 1026 N MET A 77 -9.877 -0.338 -9.029 1.00 0.00 N ATOM 1027 CA MET A 77 -10.020 -1.698 -8.512 1.00 0.00 C ATOM 1028 C MET A 77 -11.433 -1.945 -7.979 1.00 0.00 C ATOM 1029 O MET A 77 -12.250 -1.025 -7.909 1.00 0.00 O ATOM 1030 CB MET A 77 -8.993 -1.956 -7.405 1.00 0.00 C ATOM 1031 CG MET A 77 -7.641 -2.416 -7.925 1.00 0.00 C ATOM 1032 SD MET A 77 -7.727 -4.001 -8.782 1.00 0.00 S ATOM 1033 CE MET A 77 -7.203 -3.528 -10.428 1.00 0.00 C ATOM 0 H MET A 77 -9.240 0.250 -8.492 1.00 0.00 H new ATOM 0 HA MET A 77 -9.842 -2.388 -9.337 1.00 0.00 H new ATOM 0 HB2 MET A 77 -8.859 -1.043 -6.826 1.00 0.00 H new ATOM 0 HB3 MET A 77 -9.387 -2.710 -6.724 1.00 0.00 H new ATOM 0 HG2 MET A 77 -7.242 -1.662 -8.603 1.00 0.00 H new ATOM 0 HG3 MET A 77 -6.944 -2.496 -7.091 1.00 0.00 H new ATOM 0 HE1 MET A 77 -7.154 -4.413 -11.062 1.00 0.00 H new ATOM 0 HE2 MET A 77 -7.917 -2.820 -10.848 1.00 0.00 H new ATOM 0 HE3 MET A 77 -6.219 -3.063 -10.377 1.00 0.00 H new ATOM 1043 N GLU A 78 -11.713 -3.193 -7.603 1.00 0.00 N ATOM 1044 CA GLU A 78 -13.029 -3.557 -7.078 1.00 0.00 C ATOM 1045 C GLU A 78 -12.911 -4.249 -5.722 1.00 0.00 C ATOM 1046 O GLU A 78 -13.561 -3.848 -4.755 1.00 0.00 O ATOM 1047 CB GLU A 78 -13.770 -4.464 -8.067 1.00 0.00 C ATOM 1048 CG GLU A 78 -15.276 -4.517 -7.841 1.00 0.00 C ATOM 1049 CD GLU A 78 -16.069 -4.065 -9.054 1.00 0.00 C ATOM 1050 OE1 GLU A 78 -16.383 -4.919 -9.909 1.00 0.00 O ATOM 1051 OE2 GLU A 78 -16.376 -2.858 -9.146 1.00 0.00 O ATOM 0 H GLU A 78 -11.049 -3.966 -7.652 1.00 0.00 H new ATOM 0 HA GLU A 78 -13.599 -2.638 -6.944 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -13.576 -4.115 -9.081 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -13.365 -5.473 -7.994 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -15.564 -5.536 -7.583 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -15.533 -3.888 -6.989 1.00 0.00 H new ATOM 1058 N ASP A 79 -12.080 -5.290 -5.658 1.00 0.00 N ATOM 1059 CA ASP A 79 -11.881 -6.037 -4.419 1.00 0.00 C ATOM 1060 C ASP A 79 -10.465 -6.604 -4.334 1.00 0.00 C ATOM 1061 O ASP A 79 -9.731 -6.316 -3.389 1.00 0.00 O ATOM 1062 CB ASP A 79 -12.905 -7.170 -4.308 1.00 0.00 C ATOM 1063 CG ASP A 79 -13.219 -7.523 -2.867 1.00 0.00 C ATOM 1064 OD1 ASP A 79 -14.061 -6.831 -2.257 1.00 0.00 O ATOM 1065 OD2 ASP A 79 -12.623 -8.489 -2.348 1.00 0.00 O ATOM 0 H ASP A 79 -11.535 -5.633 -6.449 1.00 0.00 H new ATOM 0 HA ASP A 79 -12.022 -5.345 -3.588 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -13.824 -6.878 -4.817 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -12.524 -8.053 -4.821 1.00 0.00 H new ATOM 1070 N GLU A 80 -10.092 -7.416 -5.323 1.00 0.00 N ATOM 1071 CA GLU A 80 -8.766 -8.031 -5.357 1.00 0.00 C ATOM 1072 C GLU A 80 -7.719 -7.053 -5.892 1.00 0.00 C ATOM 1073 O GLU A 80 -7.840 -6.551 -7.011 1.00 0.00 O ATOM 1074 CB GLU A 80 -8.795 -9.299 -6.218 1.00 0.00 C ATOM 1075 CG GLU A 80 -7.927 -10.425 -5.678 1.00 0.00 C ATOM 1076 CD GLU A 80 -8.219 -11.757 -6.344 1.00 0.00 C ATOM 1077 OE1 GLU A 80 -7.662 -12.012 -7.433 1.00 0.00 O ATOM 1078 OE2 GLU A 80 -9.006 -12.544 -5.777 1.00 0.00 O ATOM 0 H GLU A 80 -10.690 -7.663 -6.111 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.489 -8.298 -4.337 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.824 -9.651 -6.296 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -8.466 -9.050 -7.227 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.877 -10.172 -5.825 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -8.085 -10.518 -4.604 1.00 0.00 H new ATOM 1085 N ASP A 81 -6.693 -6.785 -5.082 1.00 0.00 N ATOM 1086 CA ASP A 81 -5.624 -5.866 -5.467 1.00 0.00 C ATOM 1087 C ASP A 81 -4.310 -6.232 -4.768 1.00 0.00 C ATOM 1088 O ASP A 81 -4.171 -6.057 -3.556 1.00 0.00 O ATOM 1089 CB ASP A 81 -6.031 -4.423 -5.131 1.00 0.00 C ATOM 1090 CG ASP A 81 -4.986 -3.394 -5.532 1.00 0.00 C ATOM 1091 OD1 ASP A 81 -4.148 -3.697 -6.410 1.00 0.00 O ATOM 1092 OD2 ASP A 81 -5.009 -2.280 -4.971 1.00 0.00 O ATOM 0 H ASP A 81 -6.581 -7.193 -4.154 1.00 0.00 H new ATOM 0 HA ASP A 81 -5.465 -5.948 -6.542 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -6.970 -4.192 -5.633 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -6.215 -4.345 -4.059 1.00 0.00 H new ATOM 1097 N THR A 82 -3.351 -6.749 -5.541 1.00 0.00 N ATOM 1098 CA THR A 82 -2.052 -7.148 -4.995 1.00 0.00 C ATOM 1099 C THR A 82 -0.986 -6.084 -5.260 1.00 0.00 C ATOM 1100 O THR A 82 -0.907 -5.528 -6.357 1.00 0.00 O ATOM 1101 CB THR A 82 -1.612 -8.494 -5.586 1.00 0.00 C ATOM 1102 OG1 THR A 82 -2.174 -8.699 -6.874 1.00 0.00 O ATOM 1103 CG2 THR A 82 -1.994 -9.677 -4.719 1.00 0.00 C ATOM 0 H THR A 82 -3.450 -6.901 -6.545 1.00 0.00 H new ATOM 0 HA THR A 82 -2.164 -7.253 -3.916 1.00 0.00 H new ATOM 0 HB THR A 82 -0.525 -8.438 -5.644 1.00 0.00 H new ATOM 0 HG1 THR A 82 -1.876 -9.563 -7.227 1.00 0.00 H new ATOM 0 HG21 THR A 82 -1.655 -10.599 -5.192 1.00 0.00 H new ATOM 0 HG22 THR A 82 -1.525 -9.577 -3.740 1.00 0.00 H new ATOM 0 HG23 THR A 82 -3.077 -9.707 -4.601 1.00 0.00 H new ATOM 1111 N ILE A 83 -0.163 -5.808 -4.244 1.00 0.00 N ATOM 1112 CA ILE A 83 0.904 -4.812 -4.359 1.00 0.00 C ATOM 1113 C ILE A 83 2.157 -5.250 -3.603 1.00 0.00 C ATOM 1114 O ILE A 83 2.102 -6.133 -2.744 1.00 0.00 O ATOM 1115 CB ILE A 83 0.464 -3.430 -3.825 1.00 0.00 C ATOM 1116 CG1 ILE A 83 -0.510 -3.584 -2.650 1.00 0.00 C ATOM 1117 CG2 ILE A 83 -0.160 -2.603 -4.939 1.00 0.00 C ATOM 1118 CD1 ILE A 83 -0.282 -2.587 -1.535 1.00 0.00 C ATOM 0 H ILE A 83 -0.216 -6.262 -3.332 1.00 0.00 H new ATOM 0 HA ILE A 83 1.128 -4.728 -5.422 1.00 0.00 H new ATOM 0 HB ILE A 83 1.348 -2.906 -3.462 1.00 0.00 H new ATOM 0 HG12 ILE A 83 -1.530 -3.476 -3.019 1.00 0.00 H new ATOM 0 HG13 ILE A 83 -0.422 -4.593 -2.247 1.00 0.00 H new ATOM 0 HG21 ILE A 83 -0.464 -1.633 -4.545 1.00 0.00 H new ATOM 0 HG22 ILE A 83 0.569 -2.459 -5.737 1.00 0.00 H new ATOM 0 HG23 ILE A 83 -1.032 -3.124 -5.334 1.00 0.00 H new ATOM 0 HD11 ILE A 83 -1.008 -2.758 -0.740 1.00 0.00 H new ATOM 0 HD12 ILE A 83 0.726 -2.709 -1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 83 -0.399 -1.575 -1.922 1.00 0.00 H new ATOM 1130 N ASP A 84 3.287 -4.622 -3.927 1.00 0.00 N ATOM 1131 CA ASP A 84 4.559 -4.937 -3.280 1.00 0.00 C ATOM 1132 C ASP A 84 5.244 -3.671 -2.777 1.00 0.00 C ATOM 1133 O ASP A 84 5.681 -2.835 -3.571 1.00 0.00 O ATOM 1134 CB ASP A 84 5.488 -5.670 -4.251 1.00 0.00 C ATOM 1135 CG ASP A 84 4.831 -6.875 -4.891 1.00 0.00 C ATOM 1136 OD1 ASP A 84 4.513 -7.838 -4.162 1.00 0.00 O ATOM 1137 OD2 ASP A 84 4.632 -6.855 -6.123 1.00 0.00 O ATOM 0 H ASP A 84 3.347 -3.891 -4.635 1.00 0.00 H new ATOM 0 HA ASP A 84 4.347 -5.583 -2.428 1.00 0.00 H new ATOM 0 HB2 ASP A 84 5.810 -4.980 -5.031 1.00 0.00 H new ATOM 0 HB3 ASP A 84 6.384 -5.990 -3.719 1.00 0.00 H new ATOM 1142 N VAL A 85 5.344 -3.536 -1.457 1.00 0.00 N ATOM 1143 CA VAL A 85 5.986 -2.370 -0.862 1.00 0.00 C ATOM 1144 C VAL A 85 7.506 -2.543 -0.833 1.00 0.00 C ATOM 1145 O VAL A 85 8.053 -3.247 0.018 1.00 0.00 O ATOM 1146 CB VAL A 85 5.454 -2.075 0.560 1.00 0.00 C ATOM 1147 CG1 VAL A 85 5.680 -3.258 1.494 1.00 0.00 C ATOM 1148 CG2 VAL A 85 6.095 -0.809 1.114 1.00 0.00 C ATOM 0 H VAL A 85 4.991 -4.216 -0.784 1.00 0.00 H new ATOM 0 HA VAL A 85 5.738 -1.514 -1.490 1.00 0.00 H new ATOM 0 HB VAL A 85 4.378 -1.915 0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 85 5.295 -3.018 2.485 1.00 0.00 H new ATOM 0 HG12 VAL A 85 5.160 -4.133 1.105 1.00 0.00 H new ATOM 0 HG13 VAL A 85 6.747 -3.470 1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 85 5.711 -0.615 2.115 1.00 0.00 H new ATOM 0 HG22 VAL A 85 7.176 -0.939 1.159 1.00 0.00 H new ATOM 0 HG23 VAL A 85 5.857 0.033 0.464 1.00 0.00 H new ATOM 1158 N PHE A 86 8.175 -1.896 -1.782 1.00 0.00 N ATOM 1159 CA PHE A 86 9.627 -1.966 -1.893 1.00 0.00 C ATOM 1160 C PHE A 86 10.296 -0.862 -1.074 1.00 0.00 C ATOM 1161 O PHE A 86 9.647 0.104 -0.667 1.00 0.00 O ATOM 1162 CB PHE A 86 10.043 -1.854 -3.363 1.00 0.00 C ATOM 1163 CG PHE A 86 10.030 -3.165 -4.104 1.00 0.00 C ATOM 1164 CD1 PHE A 86 8.941 -4.023 -4.021 1.00 0.00 C ATOM 1165 CD2 PHE A 86 11.109 -3.538 -4.889 1.00 0.00 C ATOM 1166 CE1 PHE A 86 8.933 -5.224 -4.704 1.00 0.00 C ATOM 1167 CE2 PHE A 86 11.106 -4.738 -5.574 1.00 0.00 C ATOM 1168 CZ PHE A 86 10.017 -5.582 -5.482 1.00 0.00 C ATOM 0 H PHE A 86 7.730 -1.313 -2.491 1.00 0.00 H new ATOM 0 HA PHE A 86 9.954 -2.927 -1.497 1.00 0.00 H new ATOM 0 HB2 PHE A 86 9.374 -1.157 -3.867 1.00 0.00 H new ATOM 0 HB3 PHE A 86 11.045 -1.429 -3.415 1.00 0.00 H new ATOM 0 HD1 PHE A 86 8.090 -3.748 -3.415 1.00 0.00 H new ATOM 0 HD2 PHE A 86 11.964 -2.882 -4.967 1.00 0.00 H new ATOM 0 HE1 PHE A 86 8.080 -5.882 -4.630 1.00 0.00 H new ATOM 0 HE2 PHE A 86 11.955 -5.016 -6.181 1.00 0.00 H new ATOM 0 HZ PHE A 86 10.013 -6.520 -6.017 1.00 0.00 H new ATOM 1178 N GLN A 87 11.598 -1.012 -0.837 1.00 0.00 N ATOM 1179 CA GLN A 87 12.358 -0.030 -0.068 1.00 0.00 C ATOM 1180 C GLN A 87 13.511 0.539 -0.895 1.00 0.00 C ATOM 1181 O GLN A 87 14.305 -0.210 -1.466 1.00 0.00 O ATOM 1182 CB GLN A 87 12.899 -0.665 1.215 1.00 0.00 C ATOM 1183 CG GLN A 87 11.817 -1.232 2.124 1.00 0.00 C ATOM 1184 CD GLN A 87 11.154 -0.169 2.979 1.00 0.00 C ATOM 1185 OE1 GLN A 87 11.823 0.569 3.702 1.00 0.00 O ATOM 1186 NE2 GLN A 87 9.830 -0.084 2.904 1.00 0.00 N ATOM 0 H GLN A 87 12.148 -1.805 -1.167 1.00 0.00 H new ATOM 0 HA GLN A 87 11.686 0.788 0.194 1.00 0.00 H new ATOM 0 HB2 GLN A 87 13.593 -1.463 0.950 1.00 0.00 H new ATOM 0 HB3 GLN A 87 13.469 0.082 1.767 1.00 0.00 H new ATOM 0 HG2 GLN A 87 11.060 -1.727 1.516 1.00 0.00 H new ATOM 0 HG3 GLN A 87 12.254 -1.993 2.771 1.00 0.00 H new ATOM 0 HE21 GLN A 87 9.312 -0.715 2.292 1.00 0.00 H new ATOM 0 HE22 GLN A 87 9.331 0.612 3.458 1.00 0.00 H new