USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 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 22 THR OG1 : rot 180:sc= 0.0345 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.106 K(o=0.14,f=-4.6!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -146:sc= 1.83 (180deg=0.613) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0498 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 0.935 (180deg=0.356) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0343 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= 1.16 (180deg=1.01) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00876) USER MOD Single : A 31 GLN : amide:sc= -0.0268 X(o=-0.027,f=-0.027) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc=-0.00482 K(o=-0.0048,f=-0.66) USER MOD Single : A 41 GLN : amide:sc= -0.817 K(o=-0.82,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -68:sc= 1.42 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.597 USER MOD Single : A 60 ASN : amide:sc= -0.0476 X(o=-0.048,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 63 LYS NZ :NH3+ -132:sc= 1.32 (180deg=-0.772) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.0209 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.095) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.917 -8.091 -5.180 1.00 9.67 N ATOM 2 CA MET A 1 10.852 -7.780 -3.766 1.00 10.38 C ATOM 3 C MET A 1 9.521 -8.084 -3.220 1.00 9.62 C ATOM 4 O MET A 1 8.477 -7.575 -3.644 1.00 9.62 O ATOM 5 CB MET A 1 11.287 -6.340 -3.559 1.00 13.77 C ATOM 6 CG MET A 1 11.674 -6.074 -2.083 1.00 16.29 C ATOM 7 SD MET A 1 12.104 -4.355 -1.730 1.00 17.17 S ATOM 8 CE MET A 1 10.522 -3.514 -1.757 1.00 16.11 C ATOM 0 H1 MET A 1 11.872 -8.427 -5.418 1.00 9.67 H new ATOM 0 H2 MET A 1 10.223 -8.832 -5.405 1.00 9.67 H new ATOM 0 H3 MET A 1 10.703 -7.237 -5.733 1.00 9.67 H new ATOM 0 HA MET A 1 11.540 -8.412 -3.205 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.136 -6.118 -4.205 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.480 -5.669 -3.852 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.843 -6.368 -1.442 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.519 -6.710 -1.820 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.670 -2.454 -1.552 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.063 -3.633 -2.738 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.869 -3.943 -0.997 1.00 16.11 H new ATOM 20 N GLN A 2 9.499 -8.960 -2.209 1.00 9.27 N ATOM 21 CA GLN A 2 8.229 -9.383 -1.587 1.00 9.07 C ATOM 22 C GLN A 2 7.923 -8.491 -0.386 1.00 8.72 C ATOM 23 O GLN A 2 8.595 -8.609 0.677 1.00 8.22 O ATOM 24 CB GLN A 2 8.374 -10.866 -1.105 1.00 14.46 C ATOM 25 CG GLN A 2 7.232 -11.484 -0.294 1.00 17.01 C ATOM 26 CD GLN A 2 7.399 -13.022 -0.199 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.800 -13.617 0.840 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.117 -13.770 -1.276 1.00 19.49 N ATOM 0 H GLN A 2 10.332 -9.388 -1.805 1.00 9.27 H new ATOM 0 HA GLN A 2 7.419 -9.301 -2.311 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.529 -11.488 -1.987 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.281 -10.933 -0.504 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.215 -11.052 0.707 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.277 -11.245 -0.761 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.790 -13.326 -2.134 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.229 -14.783 -1.237 1.00 19.49 H new ATOM 37 N ILE A 3 6.778 -7.767 -0.455 1.00 5.87 N ATOM 38 CA ILE A 3 6.224 -7.133 0.802 1.00 5.07 C ATOM 39 C ILE A 3 4.893 -7.779 1.190 1.00 4.01 C ATOM 40 O ILE A 3 4.160 -8.315 0.390 1.00 4.61 O ATOM 41 CB ILE A 3 5.963 -5.654 0.657 1.00 6.55 C ATOM 42 CG1 ILE A 3 4.955 -5.288 -0.493 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.352 -4.988 0.396 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.581 -3.852 -0.456 1.00 10.83 C ATOM 0 H ILE A 3 6.237 -7.604 -1.304 1.00 5.87 H new ATOM 0 HA ILE A 3 6.989 -7.290 1.563 1.00 5.07 H new ATOM 0 HB ILE A 3 5.486 -5.290 1.567 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.403 -5.523 -1.459 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.058 -5.901 -0.400 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.224 -3.912 0.282 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.015 -5.188 1.238 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.787 -5.400 -0.515 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.883 -3.637 -1.265 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.110 -3.623 0.500 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.475 -3.240 -0.575 1.00 10.83 H new ATOM 56 N PHE A 4 4.563 -7.607 2.506 1.00 4.55 N ATOM 57 CA PHE A 4 3.307 -8.130 3.048 1.00 4.68 C ATOM 58 C PHE A 4 2.433 -6.883 3.212 1.00 5.30 C ATOM 59 O PHE A 4 2.819 -5.819 3.772 1.00 5.58 O ATOM 60 CB PHE A 4 3.417 -8.950 4.347 1.00 4.83 C ATOM 61 CG PHE A 4 4.523 -10.019 4.212 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.519 -11.025 3.260 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.497 -9.941 5.248 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.425 -12.073 3.355 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.422 -10.959 5.281 1.00 10.61 C ATOM 66 CZ PHE A 4 6.422 -12.061 4.345 1.00 8.90 C ATOM 0 H PHE A 4 5.148 -7.118 3.184 1.00 4.55 H new ATOM 0 HA PHE A 4 2.889 -8.875 2.371 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.640 -8.289 5.185 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.463 -9.429 4.565 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.812 -10.994 2.444 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.509 -9.132 5.964 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.363 -12.901 2.665 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.186 -10.934 6.044 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.161 -12.846 4.405 1.00 8.90 H new ATOM 76 N VAL A 5 1.189 -6.868 2.740 1.00 4.44 N ATOM 77 CA VAL A 5 0.264 -5.785 3.021 1.00 3.87 C ATOM 78 C VAL A 5 -0.903 -6.271 3.847 1.00 4.93 C ATOM 79 O VAL A 5 -1.423 -7.385 3.501 1.00 6.84 O ATOM 80 CB VAL A 5 -0.266 -5.143 1.710 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.031 -3.797 1.961 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.877 -4.968 0.802 1.00 9.13 C ATOM 0 H VAL A 5 0.799 -7.606 2.154 1.00 4.44 H new ATOM 0 HA VAL A 5 0.813 -5.032 3.586 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.005 -5.804 1.257 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.379 -3.393 1.010 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.886 -3.980 2.612 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.361 -3.081 2.436 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.536 -4.518 -0.130 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.617 -4.318 1.269 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.327 -5.938 0.593 1.00 9.13 H new ATOM 92 N LYS A 6 -1.313 -5.644 4.898 1.00 6.04 N ATOM 93 CA LYS A 6 -2.318 -6.222 5.815 1.00 6.12 C ATOM 94 C LYS A 6 -3.439 -5.361 6.279 1.00 6.57 C ATOM 95 O LYS A 6 -3.331 -4.114 6.337 1.00 5.76 O ATOM 96 CB LYS A 6 -1.751 -6.840 7.127 1.00 7.45 C ATOM 97 CG LYS A 6 -0.856 -5.799 7.838 1.00 11.12 C ATOM 98 CD LYS A 6 -0.331 -6.403 9.183 1.00 14.54 C ATOM 99 CE LYS A 6 -1.434 -6.434 10.212 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.794 -6.947 11.431 1.00 20.55 N ATOM 0 H LYS A 6 -0.981 -4.719 5.171 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.697 -6.970 5.118 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -2.568 -7.142 7.783 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.175 -7.737 6.900 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.018 -5.525 7.197 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.421 -4.887 8.031 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.045 -7.412 9.014 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.504 -5.809 9.554 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.853 -5.441 10.373 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.254 -7.078 9.894 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.496 -6.999 12.196 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.410 -7.896 11.248 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.022 -6.310 11.712 1.00 20.55 H new ATOM 114 N THR A 7 -4.516 -6.024 6.675 1.00 7.41 N ATOM 115 CA THR A 7 -5.733 -5.362 7.057 1.00 7.48 C ATOM 116 C THR A 7 -6.204 -5.904 8.375 1.00 8.75 C ATOM 117 O THR A 7 -5.888 -7.028 8.681 1.00 8.58 O ATOM 118 CB THR A 7 -6.874 -5.441 5.996 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.220 -6.804 5.773 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.426 -4.877 4.698 1.00 9.17 C ATOM 0 H THR A 7 -4.560 -7.041 6.737 1.00 7.41 H new ATOM 0 HA THR A 7 -5.492 -4.302 7.139 1.00 7.48 H new ATOM 0 HB THR A 7 -7.725 -4.874 6.374 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.938 -6.855 5.108 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.238 -4.943 3.973 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.144 -3.833 4.833 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.567 -5.441 4.333 1.00 9.17 H new ATOM 128 N LEU A 8 -6.911 -5.113 9.241 1.00 9.84 N ATOM 129 CA LEU A 8 -7.376 -5.383 10.611 1.00 14.15 C ATOM 130 C LEU A 8 -8.214 -6.694 10.765 1.00 17.37 C ATOM 131 O LEU A 8 -8.070 -7.458 11.742 1.00 17.01 O ATOM 132 CB LEU A 8 -8.177 -4.130 11.047 1.00 16.63 C ATOM 133 CG LEU A 8 -8.463 -4.117 12.556 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.184 -3.590 13.275 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.581 -3.051 12.745 1.00 18.59 C ATOM 0 H LEU A 8 -7.190 -4.176 8.951 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.515 -5.562 11.255 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -7.619 -3.233 10.777 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.119 -4.096 10.501 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.742 -5.097 12.942 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.354 -3.568 14.351 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -6.345 -4.249 13.054 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -6.957 -2.583 12.923 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.843 -2.981 13.801 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.223 -2.083 12.395 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -10.461 -3.341 12.171 1.00 18.59 H new ATOM 147 N THR A 9 -9.101 -7.017 9.870 1.00 18.33 N ATOM 148 CA THR A 9 -10.097 -8.118 9.894 1.00 19.24 C ATOM 149 C THR A 9 -9.559 -9.442 9.459 1.00 19.48 C ATOM 150 O THR A 9 -10.191 -10.236 8.714 1.00 23.14 O ATOM 151 CB THR A 9 -11.338 -7.694 9.185 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.029 -7.033 7.926 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.950 -6.567 10.015 1.00 19.70 C ATOM 0 H THR A 9 -9.176 -6.479 9.007 1.00 18.33 H new ATOM 0 HA THR A 9 -10.361 -8.304 10.935 1.00 19.24 H new ATOM 0 HB THR A 9 -11.963 -8.575 9.036 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.862 -6.768 7.483 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.866 -6.219 9.537 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.180 -6.935 11.015 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.242 -5.742 10.086 1.00 19.70 H new ATOM 161 N GLY A 10 -8.343 -9.815 9.828 1.00 19.43 N ATOM 162 CA GLY A 10 -7.845 -11.207 9.583 1.00 18.74 C ATOM 163 C GLY A 10 -7.252 -11.521 8.247 1.00 17.62 C ATOM 164 O GLY A 10 -7.543 -12.584 7.669 1.00 19.74 O ATOM 0 H GLY A 10 -7.674 -9.202 10.293 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.094 -11.430 10.341 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.677 -11.892 9.747 1.00 18.74 H new ATOM 168 N LYS A 11 -6.530 -10.557 7.604 1.00 13.56 N ATOM 169 CA LYS A 11 -5.815 -10.824 6.346 1.00 11.91 C ATOM 170 C LYS A 11 -4.483 -10.093 6.021 1.00 10.18 C ATOM 171 O LYS A 11 -4.362 -8.889 6.078 1.00 9.10 O ATOM 172 CB LYS A 11 -6.859 -10.742 5.212 1.00 13.43 C ATOM 173 CG LYS A 11 -6.362 -11.377 3.925 1.00 16.69 C ATOM 174 CD LYS A 11 -7.336 -10.941 2.800 1.00 17.92 C ATOM 175 CE LYS A 11 -7.260 -11.823 1.586 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.395 -11.440 0.686 1.00 21.93 N ATOM 0 H LYS A 11 -6.436 -9.600 7.943 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.385 -11.818 6.471 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.776 -11.238 5.529 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.109 -9.698 5.026 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.345 -11.053 3.702 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.338 -12.463 4.015 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.355 -10.949 3.186 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.113 -9.914 2.511 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.305 -11.694 1.076 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.331 -12.873 1.869 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.271 -11.894 -0.242 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.293 -11.753 1.107 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.410 -10.407 0.567 1.00 21.93 H new ATOM 190 N THR A 12 -3.492 -10.929 5.728 1.00 9.63 N ATOM 191 CA THR A 12 -2.246 -10.425 5.223 1.00 9.85 C ATOM 192 C THR A 12 -2.103 -10.975 3.818 1.00 11.66 C ATOM 193 O THR A 12 -2.139 -12.186 3.574 1.00 12.33 O ATOM 194 CB THR A 12 -1.076 -10.791 5.998 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.228 -10.215 7.305 1.00 10.91 O ATOM 196 CG2 THR A 12 0.111 -9.952 5.508 1.00 9.63 C ATOM 0 H THR A 12 -3.537 -11.942 5.834 1.00 9.63 H new ATOM 0 HA THR A 12 -2.283 -9.337 5.269 1.00 9.85 H new ATOM 0 HB THR A 12 -0.951 -11.873 5.947 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.452 -10.446 7.857 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.002 -10.213 6.080 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.286 -10.152 4.451 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.110 -8.894 5.645 1.00 9.63 H new ATOM 204 N ILE A 13 -1.963 -10.067 2.824 1.00 10.42 N ATOM 205 CA ILE A 13 -1.727 -10.452 1.453 1.00 11.84 C ATOM 206 C ILE A 13 -0.260 -10.238 1.104 1.00 10.55 C ATOM 207 O ILE A 13 0.441 -9.434 1.704 1.00 11.92 O ATOM 208 CB ILE A 13 -2.600 -9.658 0.455 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.426 -8.141 0.509 1.00 14.87 C ATOM 210 CG2 ILE A 13 -4.127 -10.049 0.622 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.812 -7.432 -0.788 1.00 16.46 C ATOM 0 H ILE A 13 -2.013 -9.059 2.970 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.995 -11.505 1.367 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.243 -9.950 -0.533 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.031 -7.744 1.324 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.386 -7.911 0.743 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.728 -9.481 -0.088 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -4.252 -11.115 0.432 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.452 -9.820 1.637 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.662 -6.358 -0.674 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.190 -7.801 -1.603 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.860 -7.630 -1.013 1.00 16.46 H new ATOM 223 N THR A 14 0.186 -10.988 0.025 1.00 9.39 N ATOM 224 CA THR A 14 1.626 -10.966 -0.295 1.00 9.63 C ATOM 225 C THR A 14 1.776 -10.256 -1.639 1.00 11.20 C ATOM 226 O THR A 14 1.046 -10.546 -2.582 1.00 11.63 O ATOM 227 CB THR A 14 2.266 -12.312 -0.383 1.00 10.38 C ATOM 228 OG1 THR A 14 2.270 -13.066 0.791 1.00 16.30 O ATOM 229 CG2 THR A 14 3.736 -12.096 -0.701 1.00 11.66 C ATOM 0 H THR A 14 -0.398 -11.565 -0.581 1.00 9.39 H new ATOM 0 HA THR A 14 2.135 -10.455 0.522 1.00 9.63 H new ATOM 0 HB THR A 14 1.683 -12.854 -1.127 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.709 -13.927 0.626 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.238 -13.061 -0.773 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.829 -11.567 -1.649 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.197 -11.506 0.091 1.00 11.66 H new ATOM 237 N LEU A 15 2.668 -9.241 -1.801 1.00 8.29 N ATOM 238 CA LEU A 15 2.622 -8.258 -2.860 1.00 9.03 C ATOM 239 C LEU A 15 4.008 -8.076 -3.393 1.00 8.59 C ATOM 240 O LEU A 15 4.913 -7.701 -2.678 1.00 7.79 O ATOM 241 CB LEU A 15 1.932 -6.916 -2.505 1.00 11.08 C ATOM 242 CG LEU A 15 1.298 -6.182 -3.705 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.054 -6.927 -4.343 1.00 15.88 C ATOM 244 CD2 LEU A 15 1.101 -4.705 -3.264 1.00 15.27 C ATOM 0 H LEU A 15 3.454 -9.101 -1.166 1.00 8.29 H new ATOM 0 HA LEU A 15 1.965 -8.652 -3.635 1.00 9.03 H new ATOM 0 HB2 LEU A 15 1.158 -7.106 -1.762 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.665 -6.258 -2.040 1.00 11.08 H new ATOM 0 HG LEU A 15 1.958 -6.188 -4.573 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.330 -6.343 -5.179 1.00 15.88 H new ATOM 0 HD12 LEU A 15 0.362 -7.910 -4.698 1.00 15.88 H new ATOM 0 HD13 LEU A 15 -0.727 -7.041 -3.591 1.00 15.88 H new ATOM 0 HD21 LEU A 15 0.653 -4.138 -4.080 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.445 -4.669 -2.395 1.00 15.27 H new ATOM 0 HD23 LEU A 15 2.067 -4.270 -3.007 1.00 15.27 H new ATOM 256 N GLU A 16 4.223 -8.410 -4.669 1.00 11.04 N ATOM 257 CA GLU A 16 5.474 -8.431 -5.425 1.00 11.50 C ATOM 258 C GLU A 16 5.725 -7.046 -6.051 1.00 10.13 C ATOM 259 O GLU A 16 4.943 -6.502 -6.779 1.00 9.83 O ATOM 260 CB GLU A 16 5.482 -9.571 -6.396 1.00 17.22 C ATOM 261 CG GLU A 16 6.833 -9.732 -7.171 1.00 23.33 C ATOM 262 CD GLU A 16 8.159 -10.037 -6.433 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.186 -10.980 -5.572 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.220 -9.448 -6.805 1.00 28.90 O ATOM 0 H GLU A 16 3.442 -8.702 -5.257 1.00 11.04 H new ATOM 0 HA GLU A 16 6.320 -8.618 -4.764 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.270 -10.495 -5.859 1.00 17.22 H new ATOM 0 HB3 GLU A 16 4.676 -9.429 -7.116 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.686 -10.529 -7.901 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.988 -8.810 -7.732 1.00 23.33 H new ATOM 271 N VAL A 17 6.839 -6.428 -5.627 1.00 8.99 N ATOM 272 CA VAL A 17 7.219 -5.049 -5.960 1.00 8.85 C ATOM 273 C VAL A 17 8.677 -4.916 -6.178 1.00 8.04 C ATOM 274 O VAL A 17 9.502 -5.835 -6.149 1.00 8.99 O ATOM 275 CB VAL A 17 6.765 -4.010 -4.902 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.258 -3.650 -5.053 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.065 -4.593 -3.479 1.00 10.54 C ATOM 0 H VAL A 17 7.520 -6.890 -5.024 1.00 8.99 H new ATOM 0 HA VAL A 17 6.691 -4.831 -6.888 1.00 8.85 H new ATOM 0 HB VAL A 17 7.318 -3.083 -5.050 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.981 -2.919 -4.293 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.082 -3.229 -6.043 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.655 -4.549 -4.929 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.753 -3.877 -2.719 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.517 -5.526 -3.345 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.134 -4.783 -3.381 1.00 10.54 H new ATOM 287 N GLU A 18 9.081 -3.667 -6.453 1.00 7.29 N ATOM 288 CA GLU A 18 10.499 -3.309 -6.548 1.00 7.08 C ATOM 289 C GLU A 18 10.589 -2.011 -5.794 1.00 6.45 C ATOM 290 O GLU A 18 9.617 -1.362 -5.572 1.00 5.28 O ATOM 291 CB GLU A 18 10.938 -3.132 -8.039 1.00 10.28 C ATOM 292 CG GLU A 18 11.207 -4.445 -8.675 1.00 12.65 C ATOM 293 CD GLU A 18 11.548 -4.304 -10.134 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.409 -3.485 -10.450 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.077 -5.109 -10.977 1.00 18.17 O ATOM 0 H GLU A 18 8.442 -2.888 -6.613 1.00 7.29 H new ATOM 0 HA GLU A 18 11.157 -4.077 -6.142 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.157 -2.610 -8.592 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.832 -2.511 -8.087 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.029 -4.938 -8.156 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.332 -5.086 -8.567 1.00 12.65 H new ATOM 302 N PRO A 19 11.728 -1.494 -5.311 1.00 7.24 N ATOM 303 CA PRO A 19 11.877 -0.231 -4.550 1.00 7.07 C ATOM 304 C PRO A 19 11.325 0.981 -5.212 1.00 6.65 C ATOM 305 O PRO A 19 11.017 1.954 -4.583 1.00 6.37 O ATOM 306 CB PRO A 19 13.375 -0.228 -4.158 1.00 7.61 C ATOM 307 CG PRO A 19 13.819 -1.607 -4.153 1.00 8.16 C ATOM 308 CD PRO A 19 12.970 -2.297 -5.270 1.00 7.49 C ATOM 0 HA PRO A 19 11.251 -0.186 -3.659 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.957 0.361 -4.867 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.515 0.225 -3.176 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.886 -1.681 -4.363 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.652 -2.074 -3.182 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.486 -2.286 -6.230 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.765 -3.340 -5.030 1.00 7.49 H new ATOM 316 N SER A 20 11.269 0.988 -6.625 1.00 6.80 N ATOM 317 CA SER A 20 10.914 2.170 -7.356 1.00 6.28 C ATOM 318 C SER A 20 9.449 2.295 -7.646 1.00 8.45 C ATOM 319 O SER A 20 8.922 3.286 -8.178 1.00 7.26 O ATOM 320 CB SER A 20 11.709 2.225 -8.700 1.00 8.57 C ATOM 321 OG SER A 20 13.103 2.347 -8.451 1.00 11.13 O ATOM 0 H SER A 20 11.471 0.176 -7.208 1.00 6.80 H new ATOM 0 HA SER A 20 11.177 3.008 -6.710 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.515 1.323 -9.281 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.365 3.069 -9.298 1.00 8.57 H new ATOM 0 HG SER A 20 13.586 2.378 -9.303 1.00 11.13 H new ATOM 327 N ASP A 21 8.697 1.241 -7.276 1.00 7.50 N ATOM 328 CA ASP A 21 7.276 1.292 -7.295 1.00 7.70 C ATOM 329 C ASP A 21 6.710 2.281 -6.278 1.00 7.08 C ATOM 330 O ASP A 21 7.050 2.368 -5.099 1.00 8.11 O ATOM 331 CB ASP A 21 6.797 -0.146 -6.912 1.00 11.00 C ATOM 332 CG ASP A 21 7.047 -1.151 -7.999 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.154 -0.714 -9.176 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.026 -2.378 -7.752 1.00 14.36 O ATOM 0 H ASP A 21 9.082 0.350 -6.962 1.00 7.50 H new ATOM 0 HA ASP A 21 6.934 1.619 -8.277 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.309 -0.465 -6.004 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.731 -0.121 -6.685 1.00 11.00 H new ATOM 339 N THR A 22 5.889 3.174 -6.806 1.00 5.37 N ATOM 340 CA THR A 22 5.360 4.252 -6.003 1.00 6.01 C ATOM 341 C THR A 22 4.146 3.718 -5.224 1.00 8.01 C ATOM 342 O THR A 22 3.694 2.596 -5.465 1.00 8.11 O ATOM 343 CB THR A 22 4.924 5.460 -6.854 1.00 8.92 C ATOM 344 OG1 THR A 22 3.913 5.080 -7.781 1.00 10.22 O ATOM 345 CG2 THR A 22 6.117 5.948 -7.713 1.00 9.65 C ATOM 0 H THR A 22 5.580 3.171 -7.778 1.00 5.37 H new ATOM 0 HA THR A 22 6.147 4.597 -5.332 1.00 6.01 H new ATOM 0 HB THR A 22 4.565 6.230 -6.171 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.647 5.859 -8.312 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.807 6.803 -8.314 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.939 6.243 -7.060 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.446 5.143 -8.370 1.00 9.65 H new ATOM 353 N ILE A 23 3.527 4.450 -4.315 1.00 8.32 N ATOM 354 CA ILE A 23 2.263 3.987 -3.691 1.00 9.92 C ATOM 355 C ILE A 23 1.094 3.756 -4.683 1.00 10.01 C ATOM 356 O ILE A 23 0.292 2.864 -4.628 1.00 8.71 O ATOM 357 CB ILE A 23 1.830 4.926 -2.499 1.00 10.78 C ATOM 358 CG1 ILE A 23 2.567 4.630 -1.137 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.272 5.063 -2.295 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.059 4.401 -1.239 1.00 12.30 C ATOM 0 H ILE A 23 3.858 5.356 -3.985 1.00 8.32 H new ATOM 0 HA ILE A 23 2.493 2.999 -3.293 1.00 9.92 H new ATOM 0 HB ILE A 23 2.176 5.904 -2.833 1.00 10.78 H new ATOM 0 HG12 ILE A 23 2.391 5.466 -0.460 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.112 3.750 -0.682 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.072 5.727 -1.454 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.178 5.475 -3.198 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.156 4.081 -2.092 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.466 4.206 -0.247 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.252 3.544 -1.885 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.535 5.287 -1.659 1.00 12.30 H new ATOM 372 N GLU A 24 1.052 4.671 -5.740 1.00 9.54 N ATOM 373 CA GLU A 24 0.164 4.622 -6.843 1.00 11.81 C ATOM 374 C GLU A 24 0.295 3.280 -7.554 1.00 11.14 C ATOM 375 O GLU A 24 -0.714 2.642 -7.905 1.00 10.62 O ATOM 376 CB GLU A 24 0.455 5.736 -7.810 1.00 19.24 C ATOM 377 CG GLU A 24 -0.702 5.965 -8.896 1.00 27.76 C ATOM 378 CD GLU A 24 -0.273 7.020 -9.894 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.923 7.060 -10.288 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.115 7.852 -10.286 1.00 34.80 O ATOM 0 H GLU A 24 1.687 5.468 -5.786 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.854 4.740 -6.471 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.605 6.660 -7.252 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.390 5.521 -8.328 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.918 5.030 -9.413 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.622 6.274 -8.400 1.00 27.76 H new ATOM 387 N ASN A 25 1.525 2.839 -7.768 1.00 9.43 N ATOM 388 CA ASN A 25 1.781 1.519 -8.267 1.00 10.96 C ATOM 389 C ASN A 25 1.331 0.376 -7.372 1.00 9.68 C ATOM 390 O ASN A 25 0.790 -0.583 -7.816 1.00 9.33 O ATOM 391 CB ASN A 25 3.229 1.302 -8.665 1.00 16.78 C ATOM 392 CG ASN A 25 3.724 2.365 -9.658 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.858 2.853 -9.633 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.937 2.522 -10.772 1.00 24.70 N ATOM 0 H ASN A 25 2.364 3.393 -7.598 1.00 9.43 H new ATOM 0 HA ASN A 25 1.150 1.486 -9.155 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.856 1.320 -7.773 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.337 0.313 -9.110 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.289 3.041 -11.576 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.000 2.120 -10.795 1.00 24.70 H new ATOM 401 N VAL A 26 1.604 0.552 -6.078 1.00 6.52 N ATOM 402 CA VAL A 26 1.358 -0.451 -5.034 1.00 5.53 C ATOM 403 C VAL A 26 -0.129 -0.740 -4.953 1.00 4.42 C ATOM 404 O VAL A 26 -0.566 -1.876 -5.049 1.00 3.40 O ATOM 405 CB VAL A 26 1.861 -0.047 -3.682 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.308 -0.930 -2.548 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.394 -0.156 -3.572 1.00 8.12 C ATOM 0 H VAL A 26 2.011 1.414 -5.716 1.00 6.52 H new ATOM 0 HA VAL A 26 1.916 -1.343 -5.321 1.00 5.53 H new ATOM 0 HB VAL A 26 1.523 0.984 -3.575 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.708 -0.589 -1.593 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.220 -0.862 -2.531 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.604 -1.966 -2.716 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.710 0.148 -2.574 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.699 -1.187 -3.751 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.859 0.494 -4.313 1.00 8.12 H new ATOM 417 N LYS A 27 -0.983 0.336 -4.913 1.00 2.64 N ATOM 418 CA LYS A 27 -2.445 0.210 -4.991 1.00 4.14 C ATOM 419 C LYS A 27 -2.998 -0.374 -6.239 1.00 5.58 C ATOM 420 O LYS A 27 -3.995 -1.046 -6.219 1.00 4.11 O ATOM 421 CB LYS A 27 -3.070 1.652 -4.742 1.00 3.97 C ATOM 422 CG LYS A 27 -2.734 2.224 -3.348 1.00 7.45 C ATOM 423 CD LYS A 27 -3.439 3.597 -3.070 1.00 9.02 C ATOM 424 CE LYS A 27 -3.238 4.682 -4.121 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.676 5.967 -3.504 1.00 15.47 N ATOM 0 H LYS A 27 -0.660 1.300 -4.826 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.723 -0.515 -4.226 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.705 2.337 -5.507 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.153 1.597 -4.854 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.032 1.506 -2.584 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.655 2.351 -3.262 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.509 3.417 -2.963 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.083 3.977 -2.113 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.193 4.736 -4.426 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.820 4.465 -5.017 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.299 6.764 -4.057 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.715 6.012 -3.496 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.320 6.023 -2.529 1.00 15.47 H new ATOM 439 N ALA A 28 -2.289 -0.300 -7.376 1.00 6.61 N ATOM 440 CA ALA A 28 -2.700 -0.906 -8.628 1.00 7.74 C ATOM 441 C ALA A 28 -2.561 -2.411 -8.606 1.00 9.17 C ATOM 442 O ALA A 28 -3.390 -3.215 -9.028 1.00 11.45 O ATOM 443 CB ALA A 28 -1.858 -0.344 -9.812 1.00 7.68 C ATOM 0 H ALA A 28 -1.399 0.194 -7.440 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.752 -0.657 -8.763 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.181 -0.811 -10.742 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.999 0.735 -9.879 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.803 -0.562 -9.644 1.00 7.68 H new ATOM 449 N LYS A 29 -1.398 -2.736 -8.023 1.00 8.96 N ATOM 450 CA LYS A 29 -1.025 -4.131 -7.693 1.00 7.90 C ATOM 451 C LYS A 29 -1.889 -4.762 -6.591 1.00 6.92 C ATOM 452 O LYS A 29 -2.388 -5.905 -6.677 1.00 6.87 O ATOM 453 CB LYS A 29 0.456 -4.366 -7.290 1.00 10.28 C ATOM 454 CG LYS A 29 1.474 -3.937 -8.431 1.00 14.94 C ATOM 455 CD LYS A 29 2.893 -4.218 -7.874 1.00 19.69 C ATOM 456 CE LYS A 29 4.020 -3.755 -8.749 1.00 22.63 C ATOM 457 NZ LYS A 29 3.973 -4.256 -10.088 1.00 24.98 N ATOM 0 H LYS A 29 -0.689 -2.049 -7.766 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.203 -4.614 -8.654 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.675 -3.804 -6.382 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.602 -5.420 -7.055 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.295 -4.504 -9.345 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.356 -2.883 -8.681 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.987 -3.736 -6.901 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.997 -5.291 -7.710 1.00 19.69 H new ATOM 0 HE2 LYS A 29 4.015 -2.665 -8.781 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.964 -4.056 -8.294 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.812 -3.931 -10.610 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.958 -5.296 -10.069 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.115 -3.906 -10.560 1.00 24.98 H new ATOM 471 N ILE A 30 -2.358 -3.998 -5.609 1.00 4.57 N ATOM 472 CA ILE A 30 -3.389 -4.404 -4.682 1.00 5.58 C ATOM 473 C ILE A 30 -4.734 -4.629 -5.403 1.00 7.26 C ATOM 474 O ILE A 30 -5.447 -5.596 -5.107 1.00 9.46 O ATOM 475 CB ILE A 30 -3.569 -3.466 -3.545 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.248 -3.350 -2.709 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.699 -4.032 -2.668 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.289 -2.213 -1.675 1.00 2.00 C ATOM 0 H ILE A 30 -2.016 -3.053 -5.438 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.045 -5.348 -4.259 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.816 -2.469 -3.909 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.065 -4.294 -2.196 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.409 -3.188 -3.386 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.865 -3.371 -1.817 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.614 -4.104 -3.256 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.419 -5.022 -2.309 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.346 -2.184 -1.128 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.442 -1.262 -2.186 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.108 -2.386 -0.977 1.00 2.00 H new ATOM 490 N GLN A 31 -5.065 -3.738 -6.379 1.00 7.06 N ATOM 491 CA GLN A 31 -6.223 -3.865 -7.235 1.00 8.67 C ATOM 492 C GLN A 31 -6.213 -5.167 -7.990 1.00 10.90 C ATOM 493 O GLN A 31 -7.251 -5.861 -8.034 1.00 9.63 O ATOM 494 CB GLN A 31 -6.520 -2.558 -8.085 1.00 9.12 C ATOM 495 CG GLN A 31 -7.789 -2.700 -8.879 1.00 10.76 C ATOM 496 CD GLN A 31 -8.112 -1.598 -9.947 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.192 -1.008 -9.930 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.143 -1.241 -10.803 1.00 14.76 N ATOM 0 H GLN A 31 -4.509 -2.906 -6.576 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.107 -3.931 -6.601 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.599 -1.699 -7.419 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.686 -2.363 -8.759 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.758 -3.662 -9.390 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.621 -2.739 -8.176 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.254 -1.741 -10.804 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.295 -0.470 -11.453 1.00 14.76 H new ATOM 507 N ASP A 32 -5.107 -5.532 -8.615 1.00 10.93 N ATOM 508 CA ASP A 32 -4.924 -6.808 -9.255 1.00 14.01 C ATOM 509 C ASP A 32 -5.119 -7.994 -8.299 1.00 14.04 C ATOM 510 O ASP A 32 -5.716 -9.022 -8.656 1.00 13.39 O ATOM 511 CB ASP A 32 -3.546 -6.704 -9.965 1.00 18.01 C ATOM 512 CG ASP A 32 -3.231 -8.009 -10.680 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.078 -8.496 -11.440 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.032 -8.441 -10.587 1.00 26.29 O ATOM 0 H ASP A 32 -4.291 -4.925 -8.689 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.692 -7.028 -9.996 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.557 -5.881 -10.680 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.767 -6.482 -9.235 1.00 18.01 H new ATOM 519 N LYS A 33 -4.595 -7.959 -7.032 1.00 14.22 N ATOM 520 CA LYS A 33 -4.658 -8.960 -6.021 1.00 14.00 C ATOM 521 C LYS A 33 -6.090 -9.161 -5.437 1.00 12.37 C ATOM 522 O LYS A 33 -6.510 -10.306 -5.206 1.00 12.17 O ATOM 523 CB LYS A 33 -3.538 -8.624 -4.932 1.00 18.62 C ATOM 524 CG LYS A 33 -3.303 -9.628 -3.756 1.00 24.00 C ATOM 525 CD LYS A 33 -2.813 -11.070 -4.106 1.00 27.61 C ATOM 526 CE LYS A 33 -1.645 -11.002 -5.126 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.210 -12.365 -5.472 1.00 30.06 N ATOM 0 H LYS A 33 -4.082 -7.139 -6.707 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.442 -9.938 -6.452 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.591 -8.506 -5.459 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.783 -7.656 -4.495 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.574 -9.183 -3.079 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.238 -9.719 -3.203 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.486 -11.582 -3.201 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.636 -11.652 -4.522 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.964 -10.472 -6.024 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.812 -10.440 -4.703 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.428 -12.317 -6.155 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.890 -12.856 -4.613 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.005 -12.887 -5.893 1.00 30.06 H new ATOM 541 N GLU A 34 -6.798 -8.042 -5.120 1.00 10.11 N ATOM 542 CA GLU A 34 -7.930 -8.085 -4.214 1.00 10.07 C ATOM 543 C GLU A 34 -9.104 -7.348 -4.786 1.00 9.32 C ATOM 544 O GLU A 34 -10.137 -7.281 -4.123 1.00 11.61 O ATOM 545 CB GLU A 34 -7.606 -7.308 -2.958 1.00 14.77 C ATOM 546 CG GLU A 34 -6.693 -8.000 -1.909 1.00 18.75 C ATOM 547 CD GLU A 34 -7.514 -9.194 -1.371 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.518 -9.078 -0.652 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.049 -10.307 -1.669 1.00 25.19 O ATOM 0 H GLU A 34 -6.589 -7.114 -5.488 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.146 -9.138 -4.036 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.132 -6.372 -3.253 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.545 -7.049 -2.469 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.761 -8.337 -2.362 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.427 -7.313 -1.106 1.00 18.75 H new ATOM 556 N GLY A 35 -9.151 -6.925 -6.102 1.00 7.22 N ATOM 557 CA GLY A 35 -10.447 -6.509 -6.611 1.00 6.29 C ATOM 558 C GLY A 35 -10.950 -5.167 -6.056 1.00 6.93 C ATOM 559 O GLY A 35 -12.150 -4.883 -6.113 1.00 7.41 O ATOM 0 H GLY A 35 -8.366 -6.876 -6.751 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.391 -6.440 -7.697 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.180 -7.282 -6.378 1.00 6.29 H new ATOM 563 N ILE A 36 -10.072 -4.284 -5.575 1.00 5.86 N ATOM 564 CA ILE A 36 -10.403 -2.984 -5.040 1.00 6.07 C ATOM 565 C ILE A 36 -9.904 -1.800 -5.812 1.00 6.36 C ATOM 566 O ILE A 36 -8.670 -1.686 -6.062 1.00 6.18 O ATOM 567 CB ILE A 36 -9.776 -2.790 -3.651 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.212 -3.979 -2.743 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.211 -1.463 -2.950 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.322 -4.174 -1.503 1.00 9.49 C ATOM 0 H ILE A 36 -9.070 -4.475 -5.552 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.493 -3.002 -5.061 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.696 -2.745 -3.793 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.240 -3.818 -2.419 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.203 -4.896 -3.332 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.730 -1.392 -1.974 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.913 -0.613 -3.564 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.294 -1.457 -2.823 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.689 -5.020 -0.921 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.297 -4.368 -1.818 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.349 -3.273 -0.890 1.00 9.49 H new ATOM 582 N PRO A 37 -10.788 -0.772 -6.106 1.00 8.65 N ATOM 583 CA PRO A 37 -10.393 0.508 -6.700 1.00 9.18 C ATOM 584 C PRO A 37 -9.318 1.273 -5.870 1.00 9.85 C ATOM 585 O PRO A 37 -9.604 1.466 -4.641 1.00 8.51 O ATOM 586 CB PRO A 37 -11.656 1.340 -6.608 1.00 11.42 C ATOM 587 CG PRO A 37 -12.794 0.336 -6.719 1.00 9.27 C ATOM 588 CD PRO A 37 -12.265 -0.883 -5.899 1.00 8.33 C ATOM 0 HA PRO A 37 -9.981 0.342 -7.695 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.702 1.886 -5.666 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.702 2.079 -7.408 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.722 0.730 -6.304 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.997 0.068 -7.756 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.537 -0.816 -4.845 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.660 -1.828 -6.271 1.00 8.33 H new ATOM 596 N PRO A 38 -8.185 1.721 -6.367 1.00 8.71 N ATOM 597 CA PRO A 38 -7.188 2.509 -5.681 1.00 9.08 C ATOM 598 C PRO A 38 -7.670 3.791 -5.026 1.00 9.28 C ATOM 599 O PRO A 38 -6.866 4.313 -4.217 1.00 6.50 O ATOM 600 CB PRO A 38 -6.103 2.849 -6.719 1.00 10.31 C ATOM 601 CG PRO A 38 -6.149 1.589 -7.626 1.00 10.81 C ATOM 602 CD PRO A 38 -7.660 1.253 -7.656 1.00 12.00 C ATOM 0 HA PRO A 38 -6.835 1.904 -4.846 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.332 3.761 -7.270 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.124 2.991 -6.260 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.759 1.792 -8.623 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.559 0.770 -7.214 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.158 1.751 -8.488 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.823 0.183 -7.782 1.00 12.00 H new ATOM 610 N ASP A 39 -8.898 4.291 -5.168 1.00 11.20 N ATOM 611 CA ASP A 39 -9.242 5.539 -4.431 1.00 14.96 C ATOM 612 C ASP A 39 -10.152 5.157 -3.271 1.00 13.99 C ATOM 613 O ASP A 39 -10.769 6.006 -2.591 1.00 13.75 O ATOM 614 CB ASP A 39 -9.889 6.619 -5.394 1.00 24.16 C ATOM 615 CG ASP A 39 -8.790 7.011 -6.380 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.850 7.718 -5.985 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.884 6.451 -7.505 1.00 35.55 O ATOM 0 H ASP A 39 -9.639 3.893 -5.744 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.343 6.012 -4.036 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.754 6.209 -5.916 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.237 7.486 -4.832 1.00 24.16 H new ATOM 622 N GLN A 40 -10.280 3.850 -3.010 1.00 11.60 N ATOM 623 CA GLN A 40 -10.868 3.360 -1.821 1.00 10.76 C ATOM 624 C GLN A 40 -9.801 2.671 -1.009 1.00 8.01 C ATOM 625 O GLN A 40 -10.083 1.969 -0.021 1.00 8.96 O ATOM 626 CB GLN A 40 -12.058 2.350 -2.112 1.00 11.14 C ATOM 627 CG GLN A 40 -13.243 3.059 -2.802 1.00 14.85 C ATOM 628 CD GLN A 40 -14.438 2.054 -3.041 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.267 1.120 -3.851 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.580 2.226 -2.351 1.00 18.16 N ATOM 0 H GLN A 40 -9.965 3.118 -3.646 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.290 4.203 -1.273 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.701 1.537 -2.744 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.394 1.903 -1.177 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.581 3.893 -2.187 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.918 3.477 -3.755 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.670 3.006 -1.700 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.356 1.576 -2.479 1.00 18.16 H new ATOM 639 N GLN A 41 -8.528 2.925 -1.346 1.00 6.52 N ATOM 640 CA GLN A 41 -7.472 2.288 -0.589 1.00 3.87 C ATOM 641 C GLN A 41 -6.713 3.428 0.005 1.00 4.79 C ATOM 642 O GLN A 41 -6.294 4.336 -0.690 1.00 6.34 O ATOM 643 CB GLN A 41 -6.491 1.504 -1.525 1.00 4.20 C ATOM 644 CG GLN A 41 -7.201 0.302 -2.195 1.00 3.20 C ATOM 645 CD GLN A 41 -6.214 -0.404 -3.144 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.018 -0.219 -2.968 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.639 -1.220 -4.112 1.00 7.13 N ATOM 0 H GLN A 41 -8.226 3.539 -2.103 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.878 1.583 0.136 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.102 2.174 -2.292 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.637 1.150 -0.947 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.556 -0.395 -1.436 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.076 0.643 -2.749 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.638 -1.368 -4.252 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.964 -1.695 -4.712 1.00 7.13 H new ATOM 656 N ARG A 42 -6.468 3.412 1.285 1.00 5.73 N ATOM 657 CA ARG A 42 -5.526 4.336 1.934 1.00 6.97 C ATOM 658 C ARG A 42 -4.457 3.583 2.747 1.00 7.15 C ATOM 659 O ARG A 42 -4.703 2.505 3.347 1.00 7.33 O ATOM 660 CB ARG A 42 -6.219 5.441 2.930 1.00 13.23 C ATOM 661 CG ARG A 42 -6.917 6.568 2.225 1.00 21.27 C ATOM 662 CD ARG A 42 -7.197 7.808 3.061 1.00 26.14 C ATOM 663 NE ARG A 42 -8.153 8.685 2.360 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.279 9.109 3.009 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.391 9.136 4.309 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.413 9.392 2.311 1.00 36.39 N ATOM 0 H ARG A 42 -6.911 2.758 1.930 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.081 4.872 1.096 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.937 4.932 3.572 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.450 5.858 3.580 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.313 6.862 1.366 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.864 6.195 1.836 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.601 7.519 4.031 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.268 8.346 3.250 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.975 8.973 1.398 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.613 8.831 4.894 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.256 9.463 4.740 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.427 9.288 1.296 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.249 9.708 2.803 1.00 36.39 H new ATOM 680 N LEU A 43 -3.162 4.003 2.617 1.00 4.65 N ATOM 681 CA LEU A 43 -2.076 3.144 2.960 1.00 3.51 C ATOM 682 C LEU A 43 -1.284 3.787 4.053 1.00 5.56 C ATOM 683 O LEU A 43 -0.876 4.948 3.992 1.00 4.19 O ATOM 684 CB LEU A 43 -1.211 2.922 1.697 1.00 3.74 C ATOM 685 CG LEU A 43 -1.523 1.707 0.869 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.848 1.685 -0.476 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.159 0.336 1.627 1.00 6.41 C ATOM 0 H LEU A 43 -2.887 4.925 2.279 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.433 2.177 3.315 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.307 3.801 1.060 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.167 2.864 2.006 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.599 1.779 0.712 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.127 0.775 -1.008 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.161 2.554 -1.055 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.233 1.710 -0.341 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.404 -0.511 0.985 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.094 0.320 1.858 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.732 0.268 2.552 1.00 6.41 H new ATOM 699 N ILE A 44 -0.926 2.995 5.103 1.00 4.58 N ATOM 700 CA ILE A 44 -0.283 3.394 6.420 1.00 5.55 C ATOM 701 C ILE A 44 0.947 2.528 6.551 1.00 5.46 C ATOM 702 O ILE A 44 0.938 1.276 6.411 1.00 6.04 O ATOM 703 CB ILE A 44 -1.173 3.111 7.646 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.675 3.360 7.368 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.620 3.863 8.886 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.054 4.787 7.026 1.00 13.90 C ATOM 0 H ILE A 44 -1.084 1.988 5.064 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.087 4.466 6.404 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.126 2.046 7.872 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.985 2.715 6.546 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.244 3.053 8.246 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.254 3.658 9.748 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.395 3.525 9.094 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.612 4.935 8.688 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.128 4.846 6.851 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.785 5.443 7.854 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.522 5.099 6.127 1.00 13.90 H new ATOM 718 N PHE A 45 2.084 3.137 6.956 1.00 6.75 N ATOM 719 CA PHE A 45 3.231 2.376 7.371 1.00 4.70 C ATOM 720 C PHE A 45 4.119 3.309 8.134 1.00 6.34 C ATOM 721 O PHE A 45 4.214 4.489 7.842 1.00 5.45 O ATOM 722 CB PHE A 45 3.993 1.815 6.084 1.00 5.51 C ATOM 723 CG PHE A 45 5.405 1.354 6.338 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.606 0.124 6.967 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.488 2.093 5.892 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.894 -0.387 7.110 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.754 1.648 6.104 1.00 6.64 C ATOM 728 CZ PHE A 45 7.979 0.462 6.811 1.00 6.84 C ATOM 0 H PHE A 45 2.209 4.149 6.996 1.00 6.75 H new ATOM 0 HA PHE A 45 2.942 1.527 7.991 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.422 0.982 5.675 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.011 2.594 5.322 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.761 -0.433 7.344 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.326 3.027 5.374 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.056 -1.402 7.440 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.592 2.213 5.724 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.978 0.198 7.126 1.00 6.84 H new ATOM 738 N ALA A 46 4.848 2.848 9.220 1.00 6.53 N ATOM 739 CA ALA A 46 5.891 3.609 9.941 1.00 7.15 C ATOM 740 C ALA A 46 5.379 4.834 10.506 1.00 9.00 C ATOM 741 O ALA A 46 5.981 5.920 10.437 1.00 11.15 O ATOM 742 CB ALA A 46 7.190 3.611 9.167 1.00 8.99 C ATOM 0 H ALA A 46 4.706 1.915 9.608 1.00 6.53 H new ATOM 0 HA ALA A 46 6.194 3.103 10.858 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.941 4.177 9.718 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.535 2.586 9.032 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.032 4.072 8.192 1.00 8.99 H new ATOM 748 N GLY A 47 4.199 4.726 11.220 1.00 9.35 N ATOM 749 CA GLY A 47 3.639 5.884 11.987 1.00 11.68 C ATOM 750 C GLY A 47 2.901 6.784 11.174 1.00 11.14 C ATOM 751 O GLY A 47 2.334 7.741 11.730 1.00 13.93 O ATOM 0 H GLY A 47 3.641 3.874 11.274 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.994 5.508 12.781 1.00 11.68 H new ATOM 0 HA3 GLY A 47 4.455 6.423 12.467 1.00 11.68 H new ATOM 755 N LYS A 48 2.764 6.573 9.850 1.00 10.47 N ATOM 756 CA LYS A 48 2.163 7.619 9.076 1.00 8.82 C ATOM 757 C LYS A 48 1.472 7.087 7.813 1.00 7.68 C ATOM 758 O LYS A 48 1.775 6.032 7.346 1.00 6.47 O ATOM 759 CB LYS A 48 3.180 8.759 8.780 1.00 9.74 C ATOM 760 CG LYS A 48 4.419 8.426 7.963 1.00 14.14 C ATOM 761 CD LYS A 48 5.395 9.594 8.060 1.00 16.32 C ATOM 762 CE LYS A 48 6.489 9.557 6.974 1.00 20.04 C ATOM 763 NZ LYS A 48 7.327 10.753 7.056 1.00 23.92 N ATOM 0 H LYS A 48 3.048 5.736 9.341 1.00 10.47 H new ATOM 0 HA LYS A 48 1.369 8.058 9.680 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.645 9.556 8.263 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.511 9.165 9.736 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.884 7.513 8.336 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.149 8.244 6.923 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.842 10.530 7.979 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.866 9.586 9.043 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.103 8.665 7.097 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.030 9.494 5.988 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.060 10.715 6.319 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.739 11.599 6.916 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.779 10.797 7.991 1.00 23.92 H new ATOM 777 N GLN A 49 0.537 7.881 7.272 1.00 8.89 N ATOM 778 CA GLN A 49 -0.144 7.637 6.029 1.00 7.18 C ATOM 779 C GLN A 49 0.799 8.038 4.838 1.00 8.23 C ATOM 780 O GLN A 49 1.368 9.103 4.747 1.00 9.70 O ATOM 781 CB GLN A 49 -1.454 8.373 6.176 1.00 11.67 C ATOM 782 CG GLN A 49 -2.429 8.279 4.950 1.00 15.82 C ATOM 783 CD GLN A 49 -3.644 9.162 5.054 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.714 8.765 5.541 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.524 10.476 4.707 1.00 20.67 N ATOM 0 H GLN A 49 0.234 8.744 7.723 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.379 6.598 5.797 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.969 7.988 7.056 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.239 9.425 6.366 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.881 8.540 4.045 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.755 7.245 4.838 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.652 10.820 4.305 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.307 11.115 4.849 1.00 20.67 H new ATOM 794 N LEU A 50 0.967 7.179 3.856 1.00 6.51 N ATOM 795 CA LEU A 50 1.982 7.273 2.775 1.00 7.41 C ATOM 796 C LEU A 50 1.440 7.907 1.534 1.00 8.27 C ATOM 797 O LEU A 50 0.205 7.991 1.391 1.00 8.34 O ATOM 798 CB LEU A 50 2.623 5.908 2.231 1.00 7.13 C ATOM 799 CG LEU A 50 3.100 4.928 3.143 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.809 3.716 2.579 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.936 5.545 4.311 1.00 9.11 C ATOM 0 H LEU A 50 0.382 6.348 3.766 1.00 6.51 H new ATOM 0 HA LEU A 50 2.744 7.852 3.296 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.873 5.427 1.603 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.456 6.178 1.582 1.00 7.13 H new ATOM 0 HG LEU A 50 2.158 4.529 3.520 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.114 3.060 3.395 1.00 8.14 H new ATOM 0 HD12 LEU A 50 3.135 3.177 1.913 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.690 4.036 2.022 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.274 4.750 4.976 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.800 6.069 3.903 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.317 6.247 4.870 1.00 9.11 H new ATOM 813 N GLU A 51 2.352 8.484 0.757 1.00 9.43 N ATOM 814 CA GLU A 51 2.059 9.383 -0.266 1.00 11.90 C ATOM 815 C GLU A 51 2.143 8.760 -1.624 1.00 11.49 C ATOM 816 O GLU A 51 3.202 8.273 -2.024 1.00 9.88 O ATOM 817 CB GLU A 51 2.934 10.641 -0.372 1.00 16.56 C ATOM 818 CG GLU A 51 2.869 11.604 0.853 1.00 26.06 C ATOM 819 CD GLU A 51 3.979 12.614 0.873 1.00 29.86 C ATOM 820 OE1 GLU A 51 4.714 12.676 -0.144 1.00 33.44 O ATOM 821 OE2 GLU A 51 4.213 13.102 1.991 1.00 32.13 O ATOM 0 H GLU A 51 3.351 8.305 0.858 1.00 9.43 H new ATOM 0 HA GLU A 51 1.050 9.676 0.026 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.969 10.332 -0.516 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.640 11.194 -1.264 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.912 12.126 0.846 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.905 11.017 1.771 1.00 26.06 H new ATOM 828 N ASP A 52 1.064 8.919 -2.476 1.00 12.71 N ATOM 829 CA ASP A 52 0.842 8.347 -3.787 1.00 16.56 C ATOM 830 C ASP A 52 2.033 8.367 -4.762 1.00 15.83 C ATOM 831 O ASP A 52 2.416 7.364 -5.371 1.00 17.21 O ATOM 832 CB ASP A 52 -0.439 9.048 -4.440 1.00 21.05 C ATOM 833 CG ASP A 52 -1.715 8.786 -3.699 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.869 9.237 -2.509 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.636 8.203 -4.313 1.00 25.82 O ATOM 0 H ASP A 52 0.280 9.511 -2.201 1.00 12.71 H new ATOM 0 HA ASP A 52 0.683 7.282 -3.616 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.270 10.124 -4.484 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.548 8.700 -5.467 1.00 21.05 H new ATOM 840 N GLY A 53 2.711 9.535 -4.958 1.00 15.00 N ATOM 841 CA GLY A 53 3.905 9.737 -5.786 1.00 11.77 C ATOM 842 C GLY A 53 5.214 9.430 -5.210 1.00 11.10 C ATOM 843 O GLY A 53 6.214 9.635 -5.925 1.00 11.25 O ATOM 0 H GLY A 53 2.410 10.401 -4.510 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.790 9.134 -6.687 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.918 10.781 -6.100 1.00 11.77 H new ATOM 847 N ARG A 54 5.282 9.053 -3.967 1.00 8.53 N ATOM 848 CA ARG A 54 6.561 8.649 -3.402 1.00 9.05 C ATOM 849 C ARG A 54 6.782 7.227 -3.535 1.00 8.96 C ATOM 850 O ARG A 54 5.843 6.484 -3.800 1.00 11.60 O ATOM 851 CB ARG A 54 6.759 8.960 -1.854 1.00 7.97 C ATOM 852 CG ARG A 54 6.591 10.445 -1.453 1.00 9.62 C ATOM 853 CD ARG A 54 7.620 11.370 -2.105 1.00 12.20 C ATOM 854 NE ARG A 54 7.277 12.754 -1.554 1.00 18.23 N ATOM 855 CZ ARG A 54 7.761 13.840 -2.126 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.585 13.780 -3.209 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.373 15.078 -1.820 1.00 23.38 N ATOM 0 H ARG A 54 4.490 9.013 -3.325 1.00 8.53 H new ATOM 0 HA ARG A 54 7.266 9.248 -3.979 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.045 8.364 -1.286 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.755 8.631 -1.558 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.590 10.777 -1.727 1.00 9.62 H new ATOM 0 HG3 ARG A 54 6.670 10.532 -0.369 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.638 11.079 -1.847 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.547 11.344 -3.192 1.00 12.20 H new ATOM 0 HE ARG A 54 6.670 12.838 -0.739 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.846 12.876 -3.602 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.941 14.639 -3.627 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.661 15.227 -1.105 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.788 15.876 -2.301 1.00 23.38 H new ATOM 871 N THR A 55 7.966 6.706 -3.256 1.00 9.05 N ATOM 872 CA THR A 55 8.325 5.338 -3.536 1.00 9.03 C ATOM 873 C THR A 55 8.461 4.558 -2.270 1.00 8.15 C ATOM 874 O THR A 55 8.622 5.013 -1.149 1.00 5.91 O ATOM 875 CB THR A 55 9.601 5.235 -4.364 1.00 11.15 C ATOM 876 OG1 THR A 55 10.772 5.779 -3.728 1.00 11.95 O ATOM 877 CG2 THR A 55 9.317 5.953 -5.725 1.00 11.71 C ATOM 0 H THR A 55 8.717 7.240 -2.819 1.00 9.05 H new ATOM 0 HA THR A 55 7.517 4.911 -4.130 1.00 9.03 H new ATOM 0 HB THR A 55 9.840 4.180 -4.498 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.684 6.753 -3.658 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.206 5.905 -6.354 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.487 5.459 -6.231 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.060 6.996 -5.539 1.00 11.71 H new ATOM 885 N LEU A 56 8.526 3.204 -2.434 1.00 6.91 N ATOM 886 CA LEU A 56 9.062 2.285 -1.449 1.00 8.29 C ATOM 887 C LEU A 56 10.521 2.543 -0.993 1.00 8.05 C ATOM 888 O LEU A 56 10.871 2.350 0.165 1.00 10.17 O ATOM 889 CB LEU A 56 8.989 0.830 -2.075 1.00 6.60 C ATOM 890 CG LEU A 56 7.530 0.410 -2.333 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.616 -1.074 -2.643 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.526 0.654 -1.200 1.00 8.64 C ATOM 0 H LEU A 56 8.195 2.737 -3.278 1.00 6.91 H new ATOM 0 HA LEU A 56 8.458 2.420 -0.552 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.549 0.805 -3.010 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.462 0.116 -1.401 1.00 6.60 H new ATOM 0 HG LEU A 56 7.132 1.032 -3.134 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.617 -1.463 -2.841 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.246 -1.227 -3.520 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.047 -1.599 -1.791 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.538 0.314 -1.510 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.837 0.102 -0.313 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.488 1.719 -0.970 1.00 8.64 H new ATOM 904 N SER A 57 11.398 3.009 -1.867 1.00 8.92 N ATOM 905 CA SER A 57 12.798 3.531 -1.589 1.00 9.00 C ATOM 906 C SER A 57 12.760 4.808 -0.757 1.00 9.44 C ATOM 907 O SER A 57 13.581 4.946 0.177 1.00 10.91 O ATOM 908 CB SER A 57 13.660 3.657 -2.890 1.00 10.32 C ATOM 909 OG SER A 57 15.036 3.982 -2.722 1.00 13.59 O ATOM 0 H SER A 57 11.173 3.051 -2.861 1.00 8.92 H new ATOM 0 HA SER A 57 13.311 2.785 -0.982 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.598 2.713 -3.431 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.207 4.418 -3.525 1.00 10.32 H new ATOM 0 HG SER A 57 15.470 4.032 -3.599 1.00 13.59 H new ATOM 915 N ASP A 58 11.834 5.761 -0.934 1.00 9.11 N ATOM 916 CA ASP A 58 11.685 6.903 -0.069 1.00 7.91 C ATOM 917 C ASP A 58 11.467 6.579 1.401 1.00 9.12 C ATOM 918 O ASP A 58 12.114 7.159 2.279 1.00 8.61 O ATOM 919 CB ASP A 58 10.663 7.892 -0.599 1.00 8.41 C ATOM 920 CG ASP A 58 10.982 8.494 -1.938 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.873 9.360 -2.055 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.159 8.254 -2.849 1.00 11.70 O ATOM 0 H ASP A 58 11.163 5.744 -1.702 1.00 9.11 H new ATOM 0 HA ASP A 58 12.661 7.388 -0.092 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.698 7.390 -0.666 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.553 8.698 0.126 1.00 8.41 H new ATOM 927 N TYR A 59 10.610 5.618 1.740 1.00 7.97 N ATOM 928 CA TYR A 59 10.285 5.227 3.097 1.00 8.45 C ATOM 929 C TYR A 59 11.171 4.110 3.583 1.00 10.98 C ATOM 930 O TYR A 59 10.920 3.623 4.693 1.00 12.95 O ATOM 931 CB TYR A 59 8.787 4.759 3.304 1.00 7.94 C ATOM 932 CG TYR A 59 7.831 5.808 2.856 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.761 7.034 3.543 1.00 4.59 C ATOM 934 CD2 TYR A 59 7.102 5.627 1.678 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.890 8.051 3.106 1.00 5.39 C ATOM 936 CE2 TYR A 59 6.129 6.603 1.359 1.00 6.52 C ATOM 937 CZ TYR A 59 6.047 7.798 2.027 1.00 6.76 C ATOM 938 OH TYR A 59 5.089 8.739 1.631 1.00 7.63 O ATOM 0 H TYR A 59 10.105 5.072 1.042 1.00 7.97 H new ATOM 0 HA TYR A 59 10.444 6.140 3.671 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.610 3.839 2.747 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.616 4.532 4.356 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.380 7.197 4.413 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.274 4.776 1.036 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.876 9.011 3.600 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.428 6.400 0.563 1.00 6.52 H new ATOM 0 HH TYR A 59 5.160 8.892 0.666 1.00 7.63 H new ATOM 948 N ASN A 60 12.151 3.579 2.774 1.00 12.38 N ATOM 949 CA ASN A 60 12.997 2.412 3.204 1.00 13.94 C ATOM 950 C ASN A 60 12.130 1.117 3.459 1.00 14.16 C ATOM 951 O ASN A 60 12.336 0.461 4.419 1.00 14.26 O ATOM 952 CB ASN A 60 14.020 2.783 4.383 1.00 19.23 C ATOM 953 CG ASN A 60 15.049 3.790 3.870 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.103 4.896 4.423 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.858 3.481 2.814 1.00 24.09 N ATOM 0 H ASN A 60 12.369 3.933 1.842 1.00 12.38 H new ATOM 0 HA ASN A 60 13.647 2.156 2.367 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.478 3.202 5.231 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.522 1.884 4.739 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.525 4.169 2.465 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.795 2.563 2.375 1.00 24.09 H new ATOM 962 N ILE A 61 11.259 0.769 2.514 1.00 11.08 N ATOM 963 CA ILE A 61 10.462 -0.451 2.482 1.00 11.78 C ATOM 964 C ILE A 61 11.249 -1.584 1.901 1.00 13.74 C ATOM 965 O ILE A 61 11.869 -1.499 0.790 1.00 14.60 O ATOM 966 CB ILE A 61 9.111 -0.228 1.906 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.277 0.664 2.855 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.472 -1.531 1.453 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.145 1.473 2.320 1.00 11.42 C ATOM 0 H ILE A 61 11.082 1.366 1.706 1.00 11.08 H new ATOM 0 HA ILE A 61 10.241 -0.763 3.503 1.00 11.78 H new ATOM 0 HB ILE A 61 9.177 0.340 0.978 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.873 0.018 3.634 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.967 1.354 3.340 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.485 -1.327 1.038 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.097 -1.997 0.691 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.375 -2.204 2.305 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.681 2.032 3.133 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.518 2.168 1.568 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.407 0.811 1.867 1.00 11.42 H new ATOM 981 N GLN A 62 11.287 -2.760 2.599 1.00 13.97 N ATOM 982 CA GLN A 62 12.250 -3.816 2.398 1.00 15.52 C ATOM 983 C GLN A 62 11.615 -5.136 2.094 1.00 13.94 C ATOM 984 O GLN A 62 10.387 -5.254 2.287 1.00 12.15 O ATOM 985 CB GLN A 62 13.049 -3.893 3.753 1.00 19.53 C ATOM 986 CG GLN A 62 14.056 -2.804 3.852 1.00 26.38 C ATOM 987 CD GLN A 62 14.975 -3.087 5.024 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.859 -2.295 5.975 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.822 -4.137 5.111 1.00 32.71 N ATOM 0 H GLN A 62 10.613 -2.976 3.334 1.00 13.97 H new ATOM 0 HA GLN A 62 12.882 -3.600 1.537 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.355 -3.826 4.591 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.547 -4.859 3.829 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.632 -2.739 2.929 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.559 -1.843 3.986 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.914 -4.784 4.328 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.369 -4.282 5.960 1.00 32.71 H new ATOM 998 N LYS A 63 12.286 -6.196 1.594 1.00 11.73 N ATOM 999 CA LYS A 63 11.684 -7.461 1.573 1.00 11.97 C ATOM 1000 C LYS A 63 11.187 -7.996 2.966 1.00 10.41 C ATOM 1001 O LYS A 63 11.839 -7.862 4.000 1.00 9.59 O ATOM 1002 CB LYS A 63 12.564 -8.658 1.139 1.00 13.73 C ATOM 1003 CG LYS A 63 13.911 -8.814 1.809 1.00 16.98 C ATOM 1004 CD LYS A 63 14.643 -10.085 1.377 1.00 20.19 C ATOM 1005 CE LYS A 63 14.045 -11.399 1.968 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.377 -11.577 3.434 1.00 25.97 N ATOM 0 H LYS A 63 13.232 -6.159 1.214 1.00 11.73 H new ATOM 0 HA LYS A 63 10.898 -7.218 0.858 1.00 11.97 H new ATOM 0 HB2 LYS A 63 11.996 -9.572 1.309 1.00 13.73 H new ATOM 0 HB3 LYS A 63 12.730 -8.581 0.064 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.530 -7.947 1.577 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.775 -8.828 2.890 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.626 -10.149 0.289 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.688 -10.008 1.676 1.00 20.19 H new ATOM 0 HE2 LYS A 63 12.962 -11.391 1.842 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.425 -12.252 1.406 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 14.730 -12.542 3.595 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.108 -10.891 3.710 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.522 -11.421 4.005 1.00 25.97 H new ATOM 1020 N GLU A 64 9.956 -8.582 2.987 1.00 10.04 N ATOM 1021 CA GLU A 64 9.238 -9.090 4.107 1.00 10.94 C ATOM 1022 C GLU A 64 8.810 -8.054 5.069 1.00 9.74 C ATOM 1023 O GLU A 64 8.534 -8.357 6.184 1.00 9.42 O ATOM 1024 CB GLU A 64 9.999 -10.184 4.849 1.00 18.31 C ATOM 1025 CG GLU A 64 10.187 -11.492 4.021 1.00 24.16 C ATOM 1026 CD GLU A 64 11.150 -12.381 4.784 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.284 -11.851 5.000 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.755 -13.507 5.172 1.00 31.72 O ATOM 0 H GLU A 64 9.426 -8.703 2.124 1.00 10.04 H new ATOM 0 HA GLU A 64 8.339 -9.519 3.664 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.979 -9.802 5.135 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.468 -10.422 5.771 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.231 -11.996 3.878 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.579 -11.265 3.029 1.00 24.16 H new ATOM 1035 N SER A 65 8.798 -6.767 4.620 1.00 6.85 N ATOM 1036 CA SER A 65 8.331 -5.597 5.348 1.00 6.90 C ATOM 1037 C SER A 65 6.894 -5.392 5.116 1.00 4.72 C ATOM 1038 O SER A 65 6.386 -5.763 4.056 1.00 3.91 O ATOM 1039 CB SER A 65 9.242 -4.335 5.127 1.00 7.28 C ATOM 1040 OG SER A 65 8.909 -3.294 6.001 1.00 10.56 O ATOM 0 H SER A 65 9.136 -6.527 3.688 1.00 6.85 H new ATOM 0 HA SER A 65 8.434 -5.782 6.417 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.287 -4.611 5.272 1.00 7.28 H new ATOM 0 HB3 SER A 65 9.143 -3.991 4.097 1.00 7.28 H new ATOM 0 HG SER A 65 9.497 -2.527 5.836 1.00 10.56 H new ATOM 1046 N THR A 66 6.232 -4.856 6.174 1.00 4.48 N ATOM 1047 CA THR A 66 4.762 -5.010 6.264 1.00 3.80 C ATOM 1048 C THR A 66 4.110 -3.626 6.295 1.00 4.60 C ATOM 1049 O THR A 66 4.253 -2.777 7.171 1.00 5.33 O ATOM 1050 CB THR A 66 4.391 -5.854 7.495 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.688 -7.227 7.222 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.892 -5.710 7.924 1.00 3.40 C ATOM 0 H THR A 66 6.667 -4.340 6.938 1.00 4.48 H new ATOM 0 HA THR A 66 4.387 -5.540 5.388 1.00 3.80 H new ATOM 0 HB THR A 66 4.984 -5.483 8.331 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.456 -7.773 8.002 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.702 -6.333 8.798 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.682 -4.669 8.168 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.247 -6.028 7.105 1.00 3.40 H new ATOM 1060 N LEU A 67 3.226 -3.440 5.308 1.00 4.17 N ATOM 1061 CA LEU A 67 2.421 -2.273 5.046 1.00 3.85 C ATOM 1062 C LEU A 67 1.042 -2.425 5.650 1.00 3.80 C ATOM 1063 O LEU A 67 0.471 -3.506 5.505 1.00 5.54 O ATOM 1064 CB LEU A 67 2.301 -2.015 3.550 1.00 7.18 C ATOM 1065 CG LEU A 67 3.632 -1.682 2.856 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.351 -0.933 1.514 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.655 -0.980 3.766 1.00 11.66 C ATOM 0 H LEU A 67 3.051 -4.174 4.621 1.00 4.17 H new ATOM 0 HA LEU A 67 2.918 -1.420 5.508 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.867 -2.895 3.075 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.605 -1.191 3.390 1.00 7.18 H new ATOM 0 HG LEU A 67 4.129 -2.622 2.616 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.296 -0.698 1.024 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.752 -1.568 0.861 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.809 -0.010 1.719 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.566 -0.779 3.202 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.237 -0.040 4.126 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.888 -1.623 4.615 1.00 11.66 H new ATOM 1079 N HIS A 68 0.438 -1.443 6.273 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.885 -1.542 6.809 1.00 4.17 C ATOM 1081 C HIS A 68 -1.813 -0.731 5.864 1.00 5.32 C ATOM 1082 O HIS A 68 -1.471 0.314 5.326 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.023 -0.940 8.240 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.372 -1.785 9.259 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.029 -1.975 9.332 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.911 -2.613 10.188 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.234 -2.875 10.365 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.104 -3.307 10.864 1.00 16.30 N ATOM 0 H HIS A 68 0.870 -0.531 6.422 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.143 -2.599 6.879 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.581 0.056 8.259 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.079 -0.825 8.485 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.968 -2.722 10.380 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.208 -3.183 10.716 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.015 -4.007 11.596 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.024 -1.275 5.717 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.999 -0.888 4.734 1.00 3.97 C ATOM 1098 C LEU A 69 -5.395 -0.615 5.303 1.00 5.07 C ATOM 1099 O LEU A 69 -5.908 -1.504 5.985 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.028 -2.023 3.688 1.00 6.08 C ATOM 1101 CG LEU A 69 -4.988 -1.862 2.457 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.718 -0.626 1.563 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -4.990 -3.079 1.491 1.00 9.96 C ATOM 0 H LEU A 69 -3.352 -2.032 6.317 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.708 0.067 4.297 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.015 -2.153 3.307 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.296 -2.946 4.203 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.947 -1.754 2.964 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.435 -0.607 0.742 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.822 0.282 2.157 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.707 -0.682 1.160 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -5.678 -2.889 0.668 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -3.986 -3.232 1.096 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.308 -3.971 2.031 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.040 0.547 5.019 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.343 0.890 5.536 1.00 6.26 C ATOM 1117 C VAL A 70 -8.229 1.059 4.383 1.00 9.22 C ATOM 1118 O VAL A 70 -7.947 1.818 3.375 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.352 2.063 6.571 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.651 1.407 7.786 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.583 3.264 6.001 1.00 8.54 C ATOM 0 H VAL A 70 -5.643 1.266 4.414 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.720 0.080 6.161 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.333 2.464 6.825 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.587 2.127 8.602 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.225 0.540 8.112 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.647 1.092 7.500 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.592 4.079 6.725 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.553 2.972 5.796 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.058 3.595 5.077 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.366 0.399 4.342 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.228 0.356 3.174 1.00 16.06 C ATOM 1133 C LEU A 71 -11.588 1.033 3.404 1.00 18.09 C ATOM 1134 O LEU A 71 -12.210 0.817 4.427 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.528 -1.102 2.678 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.232 -1.923 2.394 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -9.408 -3.400 2.125 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.619 -1.281 1.063 1.00 19.57 C ATOM 0 H LEU A 71 -9.727 -0.134 5.133 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.657 0.899 2.420 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.124 -1.621 3.429 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.129 -1.055 1.770 1.00 17.10 H new ATOM 0 HG LEU A 71 -8.619 -1.869 3.294 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -8.434 -3.855 1.943 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -9.874 -3.874 2.989 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -10.042 -3.537 1.249 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -7.701 -1.805 0.795 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.339 -1.372 0.250 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.398 -0.228 1.235 1.00 19.57 H new