USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 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 4 GLN : amide:sc= -0.0884 X(o=1.1,f=1) USER MOD Set 1.2: A 73 THR OG1 : rot -8:sc= 1.17 USER MOD Single : A 1 ALA N :NH3+ -175:sc= -2.87! (180deg=-3.34!) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.337 X(o=-0.34,f=-0.81!) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -0.0305 (180deg=-0.207) USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= 0.896 (180deg=0.855) USER MOD Single : A 31 SER OG : rot 55:sc= 0.358 USER MOD Single : A 33 THR OG1 : rot -51:sc= 0.436 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -167:sc= -4.83! (180deg=-5.88!) USER MOD Single : A 57 LYS NZ :NH3+ 151:sc= 0.971 (180deg=0.244) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 1.12 (180deg=1.12) USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 67 LYS NZ :NH3+ 139:sc= -0.209 (180deg=-1.45) USER MOD Single : A 68 THR OG1 : rot 140:sc= 0.898 USER MOD Single : A 74 LYS NZ :NH3+ -166:sc= 1.24 (180deg=1.19) USER MOD Single : A 75 TYR OH : rot 9:sc= -0.338 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 80 GLN : amide:sc= -2.77! C(o=-2.8!,f=-8.5!) USER MOD Single : A 101 SXO O33 : rot 129:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.188 5.745 -5.240 1.00 2.17 N ATOM 2 CA ALA A 1 11.909 6.033 -3.848 1.00 1.67 C ATOM 3 C ALA A 1 10.906 7.171 -3.755 1.00 1.37 C ATOM 4 O ALA A 1 11.191 8.310 -4.149 1.00 1.65 O ATOM 5 CB ALA A 1 13.189 6.383 -3.115 1.00 2.09 C ATOM 0 H1 ALA A 1 12.808 4.912 -5.305 1.00 2.17 H new ATOM 0 H2 ALA A 1 11.297 5.553 -5.740 1.00 2.17 H new ATOM 0 H3 ALA A 1 12.660 6.563 -5.676 1.00 2.17 H new ATOM 0 HA ALA A 1 11.482 5.148 -3.376 1.00 1.67 H new ATOM 0 HB1 ALA A 1 12.963 6.597 -2.070 1.00 2.09 H new ATOM 0 HB2 ALA A 1 13.882 5.544 -3.172 1.00 2.09 H new ATOM 0 HB3 ALA A 1 13.643 7.261 -3.575 1.00 2.09 H new ATOM 13 N ALA A 2 9.727 6.864 -3.282 1.00 1.12 N ATOM 14 CA ALA A 2 8.683 7.834 -3.138 1.00 0.91 C ATOM 15 C ALA A 2 8.541 8.163 -1.678 1.00 0.87 C ATOM 16 O ALA A 2 8.738 7.312 -0.831 1.00 1.07 O ATOM 17 CB ALA A 2 7.385 7.294 -3.700 1.00 0.92 C ATOM 0 H ALA A 2 9.466 5.924 -2.984 1.00 1.12 H new ATOM 0 HA ALA A 2 8.931 8.739 -3.693 1.00 0.91 H new ATOM 0 HB1 ALA A 2 6.600 8.041 -3.584 1.00 0.92 H new ATOM 0 HB2 ALA A 2 7.514 7.064 -4.758 1.00 0.92 H new ATOM 0 HB3 ALA A 2 7.105 6.387 -3.163 1.00 0.92 H new ATOM 23 N THR A 3 8.235 9.366 -1.360 1.00 0.76 N ATOM 24 CA THR A 3 8.157 9.704 0.029 1.00 0.76 C ATOM 25 C THR A 3 6.709 9.528 0.526 1.00 0.56 C ATOM 26 O THR A 3 5.835 9.414 -0.291 1.00 0.48 O ATOM 27 CB THR A 3 8.774 11.092 0.287 1.00 0.97 C ATOM 28 OG1 THR A 3 9.985 11.181 -0.504 1.00 1.45 O ATOM 29 CG2 THR A 3 9.177 11.240 1.746 1.00 1.57 C ATOM 0 H THR A 3 8.037 10.122 -2.015 1.00 0.76 H new ATOM 0 HA THR A 3 8.760 9.020 0.626 1.00 0.76 H new ATOM 0 HB THR A 3 8.047 11.863 0.031 1.00 0.97 H new ATOM 0 HG1 THR A 3 10.404 12.056 -0.364 1.00 1.45 H new ATOM 0 HG21 THR A 3 9.610 12.227 1.905 1.00 1.57 H new ATOM 0 HG22 THR A 3 8.298 11.123 2.380 1.00 1.57 H new ATOM 0 HG23 THR A 3 9.912 10.476 2.000 1.00 1.57 H new ATOM 37 N GLN A 4 6.473 9.530 1.846 1.00 0.58 N ATOM 38 CA GLN A 4 5.161 9.177 2.452 1.00 0.52 C ATOM 39 C GLN A 4 3.934 9.789 1.750 1.00 0.49 C ATOM 40 O GLN A 4 3.028 9.052 1.367 1.00 0.51 O ATOM 41 CB GLN A 4 5.139 9.472 3.957 1.00 0.65 C ATOM 42 CG GLN A 4 3.822 9.112 4.632 1.00 1.14 C ATOM 43 CD GLN A 4 3.835 9.363 6.118 1.00 1.21 C ATOM 44 OE1 GLN A 4 3.507 10.463 6.577 1.00 1.64 O ATOM 45 NE2 GLN A 4 4.161 8.356 6.883 1.00 1.76 N ATOM 0 H GLN A 4 7.184 9.776 2.535 1.00 0.58 H new ATOM 0 HA GLN A 4 5.069 8.102 2.298 1.00 0.52 H new ATOM 0 HB2 GLN A 4 5.947 8.920 4.438 1.00 0.65 H new ATOM 0 HB3 GLN A 4 5.340 10.532 4.114 1.00 0.65 H new ATOM 0 HG2 GLN A 4 3.017 9.691 4.178 1.00 1.14 H new ATOM 0 HG3 GLN A 4 3.601 8.060 4.448 1.00 1.14 H new ATOM 0 HE21 GLN A 4 4.426 7.464 6.466 1.00 1.76 H new ATOM 0 HE22 GLN A 4 4.150 8.462 7.897 1.00 1.76 H new ATOM 54 N GLU A 5 3.935 11.099 1.534 1.00 0.53 N ATOM 55 CA GLU A 5 2.794 11.783 0.889 1.00 0.58 C ATOM 56 C GLU A 5 2.592 11.294 -0.555 1.00 0.53 C ATOM 57 O GLU A 5 1.473 11.263 -1.079 1.00 0.60 O ATOM 58 CB GLU A 5 3.002 13.300 0.897 1.00 0.72 C ATOM 59 CG GLU A 5 4.246 13.752 0.143 1.00 1.48 C ATOM 60 CD GLU A 5 4.389 15.237 0.086 1.00 2.18 C ATOM 61 OE1 GLU A 5 3.812 15.869 -0.821 1.00 2.49 O ATOM 62 OE2 GLU A 5 5.060 15.808 0.951 1.00 3.05 O ATOM 0 H GLU A 5 4.705 11.717 1.791 1.00 0.53 H new ATOM 0 HA GLU A 5 1.899 11.541 1.462 1.00 0.58 H new ATOM 0 HB2 GLU A 5 2.127 13.780 0.458 1.00 0.72 H new ATOM 0 HB3 GLU A 5 3.069 13.643 1.929 1.00 0.72 H new ATOM 0 HG2 GLU A 5 5.128 13.326 0.621 1.00 1.48 H new ATOM 0 HG3 GLU A 5 4.212 13.357 -0.872 1.00 1.48 H new ATOM 69 N GLU A 6 3.677 10.892 -1.162 1.00 0.50 N ATOM 70 CA GLU A 6 3.707 10.427 -2.516 1.00 0.50 C ATOM 71 C GLU A 6 3.370 8.935 -2.542 1.00 0.42 C ATOM 72 O GLU A 6 2.772 8.437 -3.499 1.00 0.43 O ATOM 73 CB GLU A 6 5.095 10.733 -3.089 1.00 0.59 C ATOM 74 CG GLU A 6 5.336 10.291 -4.504 1.00 1.06 C ATOM 75 CD GLU A 6 6.618 10.862 -5.050 1.00 1.75 C ATOM 76 OE1 GLU A 6 7.696 10.363 -4.669 1.00 2.53 O ATOM 77 OE2 GLU A 6 6.578 11.808 -5.861 1.00 2.16 O ATOM 0 H GLU A 6 4.591 10.880 -0.710 1.00 0.50 H new ATOM 0 HA GLU A 6 2.965 10.931 -3.135 1.00 0.50 H new ATOM 0 HB2 GLU A 6 5.260 11.809 -3.032 1.00 0.59 H new ATOM 0 HB3 GLU A 6 5.842 10.262 -2.450 1.00 0.59 H new ATOM 0 HG2 GLU A 6 5.375 9.202 -4.545 1.00 1.06 H new ATOM 0 HG3 GLU A 6 4.501 10.604 -5.131 1.00 1.06 H new ATOM 84 N ILE A 7 3.734 8.247 -1.464 1.00 0.36 N ATOM 85 CA ILE A 7 3.406 6.851 -1.272 1.00 0.33 C ATOM 86 C ILE A 7 1.894 6.721 -1.197 1.00 0.30 C ATOM 87 O ILE A 7 1.284 6.069 -2.022 1.00 0.30 O ATOM 88 CB ILE A 7 4.017 6.281 0.051 1.00 0.36 C ATOM 89 CG1 ILE A 7 5.540 6.264 -0.007 1.00 0.40 C ATOM 90 CG2 ILE A 7 3.497 4.869 0.323 1.00 0.40 C ATOM 91 CD1 ILE A 7 6.093 5.368 -1.087 1.00 0.45 C ATOM 0 H ILE A 7 4.269 8.653 -0.696 1.00 0.36 H new ATOM 0 HA ILE A 7 3.820 6.286 -2.107 1.00 0.33 H new ATOM 0 HB ILE A 7 3.708 6.938 0.864 1.00 0.36 H new ATOM 0 HG12 ILE A 7 5.900 7.280 -0.169 1.00 0.40 H new ATOM 0 HG13 ILE A 7 5.928 5.938 0.958 1.00 0.40 H new ATOM 0 HG21 ILE A 7 3.935 4.492 1.247 1.00 0.40 H new ATOM 0 HG22 ILE A 7 2.411 4.893 0.419 1.00 0.40 H new ATOM 0 HG23 ILE A 7 3.774 4.214 -0.503 1.00 0.40 H new ATOM 0 HD11 ILE A 7 7.182 5.406 -1.069 1.00 0.45 H new ATOM 0 HD12 ILE A 7 5.763 4.344 -0.914 1.00 0.45 H new ATOM 0 HD13 ILE A 7 5.734 5.706 -2.059 1.00 0.45 H new ATOM 103 N VAL A 8 1.312 7.386 -0.206 1.00 0.31 N ATOM 104 CA VAL A 8 -0.126 7.356 0.059 1.00 0.35 C ATOM 105 C VAL A 8 -0.939 7.693 -1.205 1.00 0.34 C ATOM 106 O VAL A 8 -1.862 6.947 -1.579 1.00 0.36 O ATOM 107 CB VAL A 8 -0.477 8.344 1.200 1.00 0.45 C ATOM 108 CG1 VAL A 8 -1.963 8.387 1.430 1.00 0.57 C ATOM 109 CG2 VAL A 8 0.221 7.939 2.487 1.00 0.49 C ATOM 0 H VAL A 8 1.832 7.971 0.448 1.00 0.31 H new ATOM 0 HA VAL A 8 -0.390 6.344 0.365 1.00 0.35 H new ATOM 0 HB VAL A 8 -0.135 9.335 0.901 1.00 0.45 H new ATOM 0 HG11 VAL A 8 -2.186 9.087 2.235 1.00 0.57 H new ATOM 0 HG12 VAL A 8 -2.463 8.712 0.518 1.00 0.57 H new ATOM 0 HG13 VAL A 8 -2.318 7.393 1.704 1.00 0.57 H new ATOM 0 HG21 VAL A 8 -0.036 8.644 3.278 1.00 0.49 H new ATOM 0 HG22 VAL A 8 -0.099 6.938 2.775 1.00 0.49 H new ATOM 0 HG23 VAL A 8 1.300 7.945 2.333 1.00 0.49 H new ATOM 119 N ALA A 9 -0.580 8.796 -1.858 1.00 0.37 N ATOM 120 CA ALA A 9 -1.252 9.238 -3.078 1.00 0.41 C ATOM 121 C ALA A 9 -1.199 8.163 -4.155 1.00 0.37 C ATOM 122 O ALA A 9 -2.204 7.887 -4.819 1.00 0.43 O ATOM 123 CB ALA A 9 -0.620 10.512 -3.596 1.00 0.48 C ATOM 0 H ALA A 9 0.181 9.406 -1.559 1.00 0.37 H new ATOM 0 HA ALA A 9 -2.297 9.429 -2.832 1.00 0.41 H new ATOM 0 HB1 ALA A 9 -1.132 10.828 -4.505 1.00 0.48 H new ATOM 0 HB2 ALA A 9 -0.705 11.293 -2.841 1.00 0.48 H new ATOM 0 HB3 ALA A 9 0.433 10.333 -3.816 1.00 0.48 H new ATOM 129 N GLY A 10 -0.042 7.534 -4.286 1.00 0.33 N ATOM 130 CA GLY A 10 0.149 6.514 -5.278 1.00 0.34 C ATOM 131 C GLY A 10 -0.606 5.256 -4.932 1.00 0.31 C ATOM 132 O GLY A 10 -1.203 4.644 -5.796 1.00 0.37 O ATOM 0 H GLY A 10 0.778 7.721 -3.709 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -0.183 6.883 -6.249 1.00 0.34 H new ATOM 0 HA3 GLY A 10 1.211 6.288 -5.369 1.00 0.34 H new ATOM 136 N LEU A 11 -0.581 4.888 -3.651 1.00 0.26 N ATOM 137 CA LEU A 11 -1.281 3.707 -3.144 1.00 0.25 C ATOM 138 C LEU A 11 -2.740 3.760 -3.516 1.00 0.23 C ATOM 139 O LEU A 11 -3.293 2.801 -4.068 1.00 0.24 O ATOM 140 CB LEU A 11 -1.165 3.607 -1.615 1.00 0.28 C ATOM 141 CG LEU A 11 0.215 3.318 -1.036 1.00 0.30 C ATOM 142 CD1 LEU A 11 0.156 3.344 0.483 1.00 0.33 C ATOM 143 CD2 LEU A 11 0.717 1.967 -1.515 1.00 0.32 C ATOM 0 H LEU A 11 -0.072 5.403 -2.932 1.00 0.26 H new ATOM 0 HA LEU A 11 -0.814 2.832 -3.596 1.00 0.25 H new ATOM 0 HB2 LEU A 11 -1.520 4.545 -1.188 1.00 0.28 H new ATOM 0 HB3 LEU A 11 -1.844 2.825 -1.276 1.00 0.28 H new ATOM 0 HG LEU A 11 0.907 4.088 -1.378 1.00 0.30 H new ATOM 0 HD11 LEU A 11 1.146 3.137 0.889 1.00 0.33 H new ATOM 0 HD12 LEU A 11 -0.175 4.327 0.817 1.00 0.33 H new ATOM 0 HD13 LEU A 11 -0.546 2.587 0.833 1.00 0.33 H new ATOM 0 HD21 LEU A 11 1.704 1.775 -1.093 1.00 0.32 H new ATOM 0 HD22 LEU A 11 0.027 1.187 -1.193 1.00 0.32 H new ATOM 0 HD23 LEU A 11 0.782 1.968 -2.603 1.00 0.32 H new ATOM 155 N ALA A 12 -3.344 4.904 -3.270 1.00 0.23 N ATOM 156 CA ALA A 12 -4.746 5.099 -3.532 1.00 0.23 C ATOM 157 C ALA A 12 -5.085 4.988 -5.009 1.00 0.21 C ATOM 158 O ALA A 12 -6.209 4.673 -5.346 1.00 0.24 O ATOM 159 CB ALA A 12 -5.225 6.408 -2.971 1.00 0.28 C ATOM 0 H ALA A 12 -2.873 5.722 -2.883 1.00 0.23 H new ATOM 0 HA ALA A 12 -5.273 4.291 -3.024 1.00 0.23 H new ATOM 0 HB1 ALA A 12 -6.287 6.528 -3.184 1.00 0.28 H new ATOM 0 HB2 ALA A 12 -5.067 6.421 -1.893 1.00 0.28 H new ATOM 0 HB3 ALA A 12 -4.668 7.226 -3.429 1.00 0.28 H new ATOM 165 N GLU A 13 -4.110 5.213 -5.879 1.00 0.24 N ATOM 166 CA GLU A 13 -4.327 5.088 -7.313 1.00 0.29 C ATOM 167 C GLU A 13 -4.666 3.665 -7.675 1.00 0.28 C ATOM 168 O GLU A 13 -5.675 3.404 -8.356 1.00 0.37 O ATOM 169 CB GLU A 13 -3.112 5.559 -8.100 1.00 0.42 C ATOM 170 CG GLU A 13 -2.842 7.036 -7.962 1.00 0.94 C ATOM 171 CD GLU A 13 -3.994 7.849 -8.464 1.00 1.53 C ATOM 172 OE1 GLU A 13 -4.105 8.059 -9.686 1.00 1.55 O ATOM 173 OE2 GLU A 13 -4.810 8.304 -7.640 1.00 2.48 O ATOM 0 H GLU A 13 -3.162 5.483 -5.617 1.00 0.24 H new ATOM 0 HA GLU A 13 -5.169 5.728 -7.579 1.00 0.29 H new ATOM 0 HB2 GLU A 13 -2.235 5.005 -7.766 1.00 0.42 H new ATOM 0 HB3 GLU A 13 -3.257 5.321 -9.154 1.00 0.42 H new ATOM 0 HG2 GLU A 13 -2.653 7.277 -6.916 1.00 0.94 H new ATOM 0 HG3 GLU A 13 -1.941 7.297 -8.517 1.00 0.94 H new ATOM 180 N ILE A 14 -3.866 2.734 -7.186 1.00 0.24 N ATOM 181 CA ILE A 14 -4.121 1.348 -7.472 1.00 0.28 C ATOM 182 C ILE A 14 -5.344 0.904 -6.672 1.00 0.25 C ATOM 183 O ILE A 14 -6.225 0.243 -7.197 1.00 0.32 O ATOM 184 CB ILE A 14 -2.919 0.374 -7.164 1.00 0.35 C ATOM 185 CG1 ILE A 14 -1.593 0.801 -7.818 1.00 0.43 C ATOM 186 CG2 ILE A 14 -3.260 -1.012 -7.656 1.00 0.42 C ATOM 187 CD1 ILE A 14 -0.836 1.880 -7.086 1.00 0.44 C ATOM 0 H ILE A 14 -3.051 2.915 -6.600 1.00 0.24 H new ATOM 0 HA ILE A 14 -4.283 1.283 -8.548 1.00 0.28 H new ATOM 0 HB ILE A 14 -2.775 0.400 -6.084 1.00 0.35 H new ATOM 0 HG12 ILE A 14 -0.951 -0.075 -7.906 1.00 0.43 H new ATOM 0 HG13 ILE A 14 -1.800 1.148 -8.830 1.00 0.43 H new ATOM 0 HG21 ILE A 14 -2.431 -1.687 -7.444 1.00 0.42 H new ATOM 0 HG22 ILE A 14 -4.157 -1.368 -7.148 1.00 0.42 H new ATOM 0 HG23 ILE A 14 -3.439 -0.983 -8.731 1.00 0.42 H new ATOM 0 HD11 ILE A 14 0.083 2.110 -7.626 1.00 0.44 H new ATOM 0 HD12 ILE A 14 -1.453 2.776 -7.020 1.00 0.44 H new ATOM 0 HD13 ILE A 14 -0.590 1.535 -6.082 1.00 0.44 H new ATOM 199 N VAL A 15 -5.413 1.326 -5.413 1.00 0.22 N ATOM 200 CA VAL A 15 -6.517 0.954 -4.533 1.00 0.22 C ATOM 201 C VAL A 15 -7.890 1.402 -5.086 1.00 0.22 C ATOM 202 O VAL A 15 -8.872 0.645 -5.032 1.00 0.25 O ATOM 203 CB VAL A 15 -6.298 1.429 -3.059 1.00 0.26 C ATOM 204 CG1 VAL A 15 -7.487 1.086 -2.203 1.00 0.30 C ATOM 205 CG2 VAL A 15 -5.079 0.756 -2.462 1.00 0.34 C ATOM 0 H VAL A 15 -4.714 1.928 -4.977 1.00 0.22 H new ATOM 0 HA VAL A 15 -6.528 -0.136 -4.510 1.00 0.22 H new ATOM 0 HB VAL A 15 -6.159 2.510 -3.082 1.00 0.26 H new ATOM 0 HG11 VAL A 15 -7.311 1.426 -1.183 1.00 0.30 H new ATOM 0 HG12 VAL A 15 -8.375 1.576 -2.601 1.00 0.30 H new ATOM 0 HG13 VAL A 15 -7.637 0.006 -2.205 1.00 0.30 H new ATOM 0 HG21 VAL A 15 -4.941 1.097 -1.436 1.00 0.34 H new ATOM 0 HG22 VAL A 15 -5.220 -0.325 -2.469 1.00 0.34 H new ATOM 0 HG23 VAL A 15 -4.198 1.011 -3.051 1.00 0.34 H new ATOM 215 N ASN A 16 -7.948 2.596 -5.649 1.00 0.24 N ATOM 216 CA ASN A 16 -9.185 3.124 -6.246 1.00 0.30 C ATOM 217 C ASN A 16 -9.562 2.283 -7.460 1.00 0.34 C ATOM 218 O ASN A 16 -10.712 1.927 -7.640 1.00 0.43 O ATOM 219 CB ASN A 16 -8.995 4.596 -6.662 1.00 0.37 C ATOM 220 CG ASN A 16 -10.280 5.324 -7.069 1.00 0.50 C ATOM 221 OD1 ASN A 16 -11.241 4.739 -7.558 1.00 0.95 O ATOM 222 ND2 ASN A 16 -10.291 6.610 -6.867 1.00 0.48 N ATOM 0 H ASN A 16 -7.152 3.231 -5.711 1.00 0.24 H new ATOM 0 HA ASN A 16 -9.986 3.074 -5.508 1.00 0.30 H new ATOM 0 HB2 ASN A 16 -8.536 5.136 -5.834 1.00 0.37 H new ATOM 0 HB3 ASN A 16 -8.294 4.635 -7.495 1.00 0.37 H new ATOM 0 HD21 ASN A 16 -11.114 7.159 -7.117 1.00 0.48 H new ATOM 0 HD22 ASN A 16 -9.477 7.069 -6.459 1.00 0.48 H new ATOM 229 N GLU A 17 -8.575 1.927 -8.242 1.00 0.37 N ATOM 230 CA GLU A 17 -8.789 1.133 -9.436 1.00 0.48 C ATOM 231 C GLU A 17 -9.254 -0.286 -9.062 1.00 0.47 C ATOM 232 O GLU A 17 -10.218 -0.815 -9.619 1.00 0.60 O ATOM 233 CB GLU A 17 -7.484 1.057 -10.230 1.00 0.63 C ATOM 234 CG GLU A 17 -7.596 0.336 -11.558 1.00 1.05 C ATOM 235 CD GLU A 17 -8.473 1.063 -12.532 1.00 1.51 C ATOM 236 OE1 GLU A 17 -9.701 0.875 -12.487 1.00 2.11 O ATOM 237 OE2 GLU A 17 -7.964 1.861 -13.341 1.00 1.70 O ATOM 0 H GLU A 17 -7.600 2.176 -8.074 1.00 0.37 H new ATOM 0 HA GLU A 17 -9.563 1.603 -10.043 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -7.124 2.070 -10.410 1.00 0.63 H new ATOM 0 HB3 GLU A 17 -6.732 0.555 -9.621 1.00 0.63 H new ATOM 0 HG2 GLU A 17 -6.602 0.216 -11.988 1.00 1.05 H new ATOM 0 HG3 GLU A 17 -7.994 -0.665 -11.392 1.00 1.05 H new ATOM 244 N ILE A 18 -8.573 -0.872 -8.107 1.00 0.39 N ATOM 245 CA ILE A 18 -8.828 -2.238 -7.676 1.00 0.43 C ATOM 246 C ILE A 18 -10.145 -2.375 -6.915 1.00 0.44 C ATOM 247 O ILE A 18 -10.994 -3.184 -7.287 1.00 0.53 O ATOM 248 CB ILE A 18 -7.650 -2.726 -6.781 1.00 0.44 C ATOM 249 CG1 ILE A 18 -6.370 -2.879 -7.610 1.00 0.52 C ATOM 250 CG2 ILE A 18 -7.976 -3.999 -6.010 1.00 0.50 C ATOM 251 CD1 ILE A 18 -6.482 -3.848 -8.778 1.00 0.71 C ATOM 0 H ILE A 18 -7.817 -0.415 -7.598 1.00 0.39 H new ATOM 0 HA ILE A 18 -8.908 -2.855 -8.571 1.00 0.43 H new ATOM 0 HB ILE A 18 -7.483 -1.957 -6.027 1.00 0.44 H new ATOM 0 HG12 ILE A 18 -6.082 -1.900 -7.994 1.00 0.52 H new ATOM 0 HG13 ILE A 18 -5.566 -3.213 -6.954 1.00 0.52 H new ATOM 0 HG21 ILE A 18 -7.117 -4.288 -5.405 1.00 0.50 H new ATOM 0 HG22 ILE A 18 -8.833 -3.822 -5.361 1.00 0.50 H new ATOM 0 HG23 ILE A 18 -8.212 -4.799 -6.712 1.00 0.50 H new ATOM 0 HD11 ILE A 18 -5.530 -3.892 -9.307 1.00 0.71 H new ATOM 0 HD12 ILE A 18 -6.736 -4.840 -8.405 1.00 0.71 H new ATOM 0 HD13 ILE A 18 -7.260 -3.507 -9.460 1.00 0.71 H new ATOM 263 N ALA A 19 -10.324 -1.582 -5.889 1.00 0.40 N ATOM 264 CA ALA A 19 -11.475 -1.739 -5.028 1.00 0.46 C ATOM 265 C ALA A 19 -12.395 -0.544 -5.065 1.00 0.45 C ATOM 266 O ALA A 19 -13.614 -0.691 -4.964 1.00 0.68 O ATOM 267 CB ALA A 19 -11.024 -2.018 -3.617 1.00 0.52 C ATOM 0 H ALA A 19 -9.693 -0.824 -5.628 1.00 0.40 H new ATOM 0 HA ALA A 19 -12.050 -2.586 -5.402 1.00 0.46 H new ATOM 0 HB1 ALA A 19 -11.896 -2.135 -2.973 1.00 0.52 H new ATOM 0 HB2 ALA A 19 -10.433 -2.934 -3.598 1.00 0.52 H new ATOM 0 HB3 ALA A 19 -10.417 -1.187 -3.258 1.00 0.52 H new ATOM 273 N GLY A 20 -11.833 0.626 -5.197 1.00 0.44 N ATOM 274 CA GLY A 20 -12.648 1.808 -5.239 1.00 0.46 C ATOM 275 C GLY A 20 -12.688 2.519 -3.915 1.00 0.52 C ATOM 276 O GLY A 20 -13.446 2.154 -3.019 1.00 0.93 O ATOM 0 H GLY A 20 -10.829 0.786 -5.276 1.00 0.44 H new ATOM 0 HA2 GLY A 20 -12.263 2.485 -6.001 1.00 0.46 H new ATOM 0 HA3 GLY A 20 -13.662 1.538 -5.535 1.00 0.46 H new ATOM 280 N ILE A 21 -11.844 3.493 -3.773 1.00 0.38 N ATOM 281 CA ILE A 21 -11.802 4.326 -2.591 1.00 0.39 C ATOM 282 C ILE A 21 -11.754 5.781 -3.007 1.00 0.43 C ATOM 283 O ILE A 21 -11.478 6.068 -4.170 1.00 0.50 O ATOM 284 CB ILE A 21 -10.587 3.975 -1.647 1.00 0.39 C ATOM 285 CG1 ILE A 21 -9.243 3.843 -2.406 1.00 0.41 C ATOM 286 CG2 ILE A 21 -10.861 2.733 -0.819 1.00 0.60 C ATOM 287 CD1 ILE A 21 -8.628 5.131 -2.914 1.00 0.43 C ATOM 0 H ILE A 21 -11.152 3.743 -4.479 1.00 0.38 H new ATOM 0 HA ILE A 21 -12.706 4.135 -2.013 1.00 0.39 H new ATOM 0 HB ILE A 21 -10.484 4.824 -0.971 1.00 0.39 H new ATOM 0 HG12 ILE A 21 -8.524 3.358 -1.746 1.00 0.41 H new ATOM 0 HG13 ILE A 21 -9.394 3.178 -3.256 1.00 0.41 H new ATOM 0 HG21 ILE A 21 -10.002 2.524 -0.182 1.00 0.60 H new ATOM 0 HG22 ILE A 21 -11.742 2.897 -0.198 1.00 0.60 H new ATOM 0 HG23 ILE A 21 -11.037 1.885 -1.482 1.00 0.60 H new ATOM 0 HD11 ILE A 21 -7.692 4.910 -3.427 1.00 0.43 H new ATOM 0 HD12 ILE A 21 -9.316 5.614 -3.607 1.00 0.43 H new ATOM 0 HD13 ILE A 21 -8.432 5.797 -2.074 1.00 0.43 H new ATOM 299 N PRO A 22 -12.089 6.703 -2.128 1.00 0.52 N ATOM 300 CA PRO A 22 -11.918 8.123 -2.394 1.00 0.60 C ATOM 301 C PRO A 22 -10.423 8.516 -2.314 1.00 0.55 C ATOM 302 O PRO A 22 -9.685 8.050 -1.433 1.00 0.52 O ATOM 303 CB PRO A 22 -12.724 8.802 -1.272 1.00 0.74 C ATOM 304 CG PRO A 22 -13.545 7.711 -0.668 1.00 0.75 C ATOM 305 CD PRO A 22 -12.738 6.469 -0.833 1.00 0.63 C ATOM 0 HA PRO A 22 -12.254 8.413 -3.390 1.00 0.60 H new ATOM 0 HB2 PRO A 22 -12.065 9.255 -0.532 1.00 0.74 H new ATOM 0 HB3 PRO A 22 -13.355 9.598 -1.666 1.00 0.74 H new ATOM 0 HG2 PRO A 22 -13.749 7.910 0.384 1.00 0.75 H new ATOM 0 HG3 PRO A 22 -14.509 7.622 -1.168 1.00 0.75 H new ATOM 0 HD2 PRO A 22 -12.013 6.343 -0.029 1.00 0.63 H new ATOM 0 HD3 PRO A 22 -13.361 5.575 -0.844 1.00 0.63 H new ATOM 313 N VAL A 23 -9.999 9.421 -3.184 1.00 0.62 N ATOM 314 CA VAL A 23 -8.579 9.803 -3.311 1.00 0.65 C ATOM 315 C VAL A 23 -8.129 10.795 -2.241 1.00 0.73 C ATOM 316 O VAL A 23 -7.008 11.313 -2.276 1.00 1.02 O ATOM 317 CB VAL A 23 -8.236 10.377 -4.707 1.00 0.78 C ATOM 318 CG1 VAL A 23 -8.454 9.336 -5.784 1.00 1.48 C ATOM 319 CG2 VAL A 23 -9.071 11.619 -4.987 1.00 1.35 C ATOM 0 H VAL A 23 -10.619 9.916 -3.825 1.00 0.62 H new ATOM 0 HA VAL A 23 -8.033 8.870 -3.170 1.00 0.65 H new ATOM 0 HB VAL A 23 -7.183 10.657 -4.714 1.00 0.78 H new ATOM 0 HG11 VAL A 23 -8.207 9.761 -6.757 1.00 1.48 H new ATOM 0 HG12 VAL A 23 -7.815 8.474 -5.592 1.00 1.48 H new ATOM 0 HG13 VAL A 23 -9.498 9.022 -5.780 1.00 1.48 H new ATOM 0 HG21 VAL A 23 -8.819 12.012 -5.972 1.00 1.35 H new ATOM 0 HG22 VAL A 23 -10.129 11.360 -4.959 1.00 1.35 H new ATOM 0 HG23 VAL A 23 -8.863 12.376 -4.230 1.00 1.35 H new ATOM 329 N GLU A 24 -8.983 11.034 -1.298 1.00 0.66 N ATOM 330 CA GLU A 24 -8.685 11.902 -0.185 1.00 0.76 C ATOM 331 C GLU A 24 -9.052 11.187 1.094 1.00 0.69 C ATOM 332 O GLU A 24 -9.067 11.769 2.163 1.00 0.80 O ATOM 333 CB GLU A 24 -9.494 13.191 -0.292 1.00 0.99 C ATOM 334 CG GLU A 24 -10.994 12.952 -0.323 1.00 1.22 C ATOM 335 CD GLU A 24 -11.790 14.218 -0.303 1.00 1.54 C ATOM 336 OE1 GLU A 24 -11.910 14.878 -1.354 1.00 1.89 O ATOM 337 OE2 GLU A 24 -12.293 14.588 0.762 1.00 2.03 O ATOM 0 H GLU A 24 -9.920 10.631 -1.271 1.00 0.66 H new ATOM 0 HA GLU A 24 -7.624 12.151 -0.190 1.00 0.76 H new ATOM 0 HB2 GLU A 24 -9.252 13.836 0.553 1.00 0.99 H new ATOM 0 HB3 GLU A 24 -9.198 13.725 -1.195 1.00 0.99 H new ATOM 0 HG2 GLU A 24 -11.247 12.385 -1.219 1.00 1.22 H new ATOM 0 HG3 GLU A 24 -11.276 12.339 0.533 1.00 1.22 H new ATOM 344 N ASP A 25 -9.367 9.917 0.978 1.00 0.60 N ATOM 345 CA ASP A 25 -9.813 9.156 2.133 1.00 0.64 C ATOM 346 C ASP A 25 -8.652 8.478 2.803 1.00 0.55 C ATOM 347 O ASP A 25 -8.597 8.362 4.018 1.00 0.58 O ATOM 348 CB ASP A 25 -10.832 8.112 1.712 1.00 0.72 C ATOM 349 CG ASP A 25 -11.386 7.338 2.889 1.00 0.90 C ATOM 350 OD1 ASP A 25 -12.304 7.820 3.560 1.00 1.07 O ATOM 351 OD2 ASP A 25 -10.931 6.222 3.148 1.00 0.98 O ATOM 0 H ASP A 25 -9.325 9.389 0.106 1.00 0.60 H new ATOM 0 HA ASP A 25 -10.273 9.849 2.838 1.00 0.64 H new ATOM 0 HB2 ASP A 25 -11.651 8.600 1.184 1.00 0.72 H new ATOM 0 HB3 ASP A 25 -10.369 7.418 1.010 1.00 0.72 H new ATOM 356 N VAL A 26 -7.707 8.086 2.007 1.00 0.51 N ATOM 357 CA VAL A 26 -6.580 7.323 2.470 1.00 0.47 C ATOM 358 C VAL A 26 -5.555 8.199 3.197 1.00 0.47 C ATOM 359 O VAL A 26 -4.729 8.846 2.576 1.00 0.51 O ATOM 360 CB VAL A 26 -5.902 6.571 1.284 1.00 0.51 C ATOM 361 CG1 VAL A 26 -4.758 5.683 1.770 1.00 0.73 C ATOM 362 CG2 VAL A 26 -6.926 5.740 0.523 1.00 0.70 C ATOM 0 H VAL A 26 -7.692 8.286 1.007 1.00 0.51 H new ATOM 0 HA VAL A 26 -6.957 6.593 3.186 1.00 0.47 H new ATOM 0 HB VAL A 26 -5.485 7.321 0.611 1.00 0.51 H new ATOM 0 HG11 VAL A 26 -4.307 5.173 0.919 1.00 0.73 H new ATOM 0 HG12 VAL A 26 -4.006 6.297 2.266 1.00 0.73 H new ATOM 0 HG13 VAL A 26 -5.144 4.944 2.473 1.00 0.73 H new ATOM 0 HG21 VAL A 26 -6.435 5.222 -0.301 1.00 0.70 H new ATOM 0 HG22 VAL A 26 -7.373 5.008 1.196 1.00 0.70 H new ATOM 0 HG23 VAL A 26 -7.704 6.393 0.128 1.00 0.70 H new ATOM 372 N LYS A 27 -5.737 8.345 4.482 1.00 0.49 N ATOM 373 CA LYS A 27 -4.723 8.904 5.335 1.00 0.54 C ATOM 374 C LYS A 27 -3.937 7.728 5.913 1.00 0.47 C ATOM 375 O LYS A 27 -4.210 6.595 5.549 1.00 0.51 O ATOM 376 CB LYS A 27 -5.311 9.779 6.456 1.00 0.65 C ATOM 377 CG LYS A 27 -5.945 11.093 6.008 1.00 0.83 C ATOM 378 CD LYS A 27 -7.277 10.904 5.319 1.00 1.53 C ATOM 379 CE LYS A 27 -7.898 12.227 4.910 1.00 2.02 C ATOM 380 NZ LYS A 27 -8.169 13.112 6.061 1.00 2.83 N ATOM 0 H LYS A 27 -6.594 8.079 4.968 1.00 0.49 H new ATOM 0 HA LYS A 27 -4.079 9.567 4.757 1.00 0.54 H new ATOM 0 HB2 LYS A 27 -6.063 9.197 6.989 1.00 0.65 H new ATOM 0 HB3 LYS A 27 -4.518 10.004 7.169 1.00 0.65 H new ATOM 0 HG2 LYS A 27 -6.080 11.739 6.876 1.00 0.83 H new ATOM 0 HG3 LYS A 27 -5.262 11.607 5.331 1.00 0.83 H new ATOM 0 HD2 LYS A 27 -7.143 10.278 4.437 1.00 1.53 H new ATOM 0 HD3 LYS A 27 -7.958 10.374 5.985 1.00 1.53 H new ATOM 0 HE2 LYS A 27 -7.231 12.737 4.215 1.00 2.02 H new ATOM 0 HE3 LYS A 27 -8.829 12.037 4.377 1.00 2.02 H new ATOM 0 HZ1 LYS A 27 -8.784 13.895 5.760 1.00 2.83 H new ATOM 0 HZ2 LYS A 27 -8.641 12.570 6.812 1.00 2.83 H new ATOM 0 HZ3 LYS A 27 -7.273 13.496 6.422 1.00 2.83 H new ATOM 394 N LEU A 28 -3.020 7.973 6.827 1.00 0.49 N ATOM 395 CA LEU A 28 -2.146 6.909 7.349 1.00 0.47 C ATOM 396 C LEU A 28 -2.919 5.902 8.194 1.00 0.50 C ATOM 397 O LEU A 28 -2.620 4.699 8.181 1.00 0.56 O ATOM 398 CB LEU A 28 -0.955 7.474 8.165 1.00 0.54 C ATOM 399 CG LEU A 28 0.111 8.294 7.406 1.00 0.53 C ATOM 400 CD1 LEU A 28 0.636 7.536 6.200 1.00 1.07 C ATOM 401 CD2 LEU A 28 -0.389 9.681 7.019 1.00 0.99 C ATOM 0 H LEU A 28 -2.851 8.894 7.231 1.00 0.49 H new ATOM 0 HA LEU A 28 -1.746 6.395 6.475 1.00 0.47 H new ATOM 0 HB2 LEU A 28 -1.360 8.103 8.958 1.00 0.54 H new ATOM 0 HB3 LEU A 28 -0.452 6.636 8.648 1.00 0.54 H new ATOM 0 HG LEU A 28 0.943 8.443 8.095 1.00 0.53 H new ATOM 0 HD11 LEU A 28 1.384 8.141 5.688 1.00 1.07 H new ATOM 0 HD12 LEU A 28 1.088 6.600 6.527 1.00 1.07 H new ATOM 0 HD13 LEU A 28 -0.187 7.323 5.518 1.00 1.07 H new ATOM 0 HD21 LEU A 28 0.398 10.216 6.488 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -1.262 9.586 6.374 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -0.661 10.234 7.918 1.00 0.99 H new ATOM 413 N ASP A 29 -3.946 6.386 8.860 1.00 0.56 N ATOM 414 CA ASP A 29 -4.775 5.588 9.785 1.00 0.65 C ATOM 415 C ASP A 29 -5.836 4.765 9.026 1.00 0.61 C ATOM 416 O ASP A 29 -6.951 4.552 9.507 1.00 1.03 O ATOM 417 CB ASP A 29 -5.449 6.522 10.816 1.00 0.87 C ATOM 418 CG ASP A 29 -4.470 7.183 11.781 1.00 1.73 C ATOM 419 OD1 ASP A 29 -3.710 8.075 11.368 1.00 2.47 O ATOM 420 OD2 ASP A 29 -4.436 6.825 12.975 1.00 2.34 O ATOM 0 H ASP A 29 -4.246 7.358 8.784 1.00 0.56 H new ATOM 0 HA ASP A 29 -4.127 4.883 10.306 1.00 0.65 H new ATOM 0 HB2 ASP A 29 -6.000 7.298 10.284 1.00 0.87 H new ATOM 0 HB3 ASP A 29 -6.178 5.949 11.389 1.00 0.87 H new ATOM 425 N LYS A 30 -5.455 4.271 7.869 1.00 0.43 N ATOM 426 CA LYS A 30 -6.315 3.476 7.013 1.00 0.39 C ATOM 427 C LYS A 30 -5.675 2.120 6.747 1.00 0.38 C ATOM 428 O LYS A 30 -4.553 2.043 6.251 1.00 0.57 O ATOM 429 CB LYS A 30 -6.544 4.207 5.684 1.00 0.44 C ATOM 430 CG LYS A 30 -7.359 5.485 5.798 1.00 0.51 C ATOM 431 CD LYS A 30 -8.847 5.202 5.919 1.00 0.75 C ATOM 432 CE LYS A 30 -9.626 6.479 6.164 1.00 0.98 C ATOM 433 NZ LYS A 30 -11.070 6.314 5.916 1.00 1.06 N ATOM 0 H LYS A 30 -4.520 4.412 7.487 1.00 0.43 H new ATOM 0 HA LYS A 30 -7.272 3.327 7.513 1.00 0.39 H new ATOM 0 HB2 LYS A 30 -5.576 4.447 5.245 1.00 0.44 H new ATOM 0 HB3 LYS A 30 -7.048 3.530 4.994 1.00 0.44 H new ATOM 0 HG2 LYS A 30 -7.026 6.051 6.668 1.00 0.51 H new ATOM 0 HG3 LYS A 30 -7.179 6.109 4.923 1.00 0.51 H new ATOM 0 HD2 LYS A 30 -9.205 4.723 5.008 1.00 0.75 H new ATOM 0 HD3 LYS A 30 -9.022 4.503 6.736 1.00 0.75 H new ATOM 0 HE2 LYS A 30 -9.472 6.803 7.193 1.00 0.98 H new ATOM 0 HE3 LYS A 30 -9.237 7.268 5.520 1.00 0.98 H new ATOM 0 HZ1 LYS A 30 -11.546 7.233 6.015 1.00 1.06 H new ATOM 0 HZ2 LYS A 30 -11.217 5.949 4.953 1.00 1.06 H new ATOM 0 HZ3 LYS A 30 -11.466 5.643 6.605 1.00 1.06 H new ATOM 447 N SER A 31 -6.362 1.077 7.112 1.00 0.46 N ATOM 448 CA SER A 31 -5.935 -0.281 6.891 1.00 0.44 C ATOM 449 C SER A 31 -6.743 -0.861 5.742 1.00 0.45 C ATOM 450 O SER A 31 -7.964 -0.622 5.644 1.00 0.57 O ATOM 451 CB SER A 31 -6.087 -1.088 8.193 1.00 0.49 C ATOM 452 OG SER A 31 -5.795 -2.455 8.045 1.00 1.31 O ATOM 0 H SER A 31 -7.262 1.146 7.586 1.00 0.46 H new ATOM 0 HA SER A 31 -4.881 -0.323 6.615 1.00 0.44 H new ATOM 0 HB2 SER A 31 -5.429 -0.665 8.952 1.00 0.49 H new ATOM 0 HB3 SER A 31 -7.108 -0.981 8.560 1.00 0.49 H new ATOM 0 HG SER A 31 -4.899 -2.558 7.661 1.00 1.31 H new ATOM 458 N PHE A 32 -6.080 -1.646 4.918 1.00 0.41 N ATOM 459 CA PHE A 32 -6.598 -2.108 3.627 1.00 0.46 C ATOM 460 C PHE A 32 -7.927 -2.843 3.707 1.00 0.55 C ATOM 461 O PHE A 32 -8.828 -2.577 2.928 1.00 1.03 O ATOM 462 CB PHE A 32 -5.549 -2.935 2.890 1.00 0.51 C ATOM 463 CG PHE A 32 -4.307 -2.153 2.552 1.00 0.50 C ATOM 464 CD1 PHE A 32 -4.214 -1.448 1.363 1.00 0.55 C ATOM 465 CD2 PHE A 32 -3.230 -2.128 3.423 1.00 0.52 C ATOM 466 CE1 PHE A 32 -3.078 -0.732 1.052 1.00 0.59 C ATOM 467 CE2 PHE A 32 -2.090 -1.412 3.118 1.00 0.58 C ATOM 468 CZ PHE A 32 -2.019 -0.709 1.926 1.00 0.60 C ATOM 0 H PHE A 32 -5.143 -1.994 5.123 1.00 0.41 H new ATOM 0 HA PHE A 32 -6.810 -1.205 3.055 1.00 0.46 H new ATOM 0 HB2 PHE A 32 -5.275 -3.793 3.504 1.00 0.51 H new ATOM 0 HB3 PHE A 32 -5.985 -3.327 1.971 1.00 0.51 H new ATOM 0 HD1 PHE A 32 -5.043 -1.460 0.671 1.00 0.55 H new ATOM 0 HD2 PHE A 32 -3.283 -2.676 4.352 1.00 0.52 H new ATOM 0 HE1 PHE A 32 -3.021 -0.189 0.120 1.00 0.59 H new ATOM 0 HE2 PHE A 32 -1.257 -1.400 3.805 1.00 0.58 H new ATOM 0 HZ PHE A 32 -1.131 -0.143 1.684 1.00 0.60 H new ATOM 478 N THR A 33 -8.070 -3.723 4.633 1.00 0.47 N ATOM 479 CA THR A 33 -9.298 -4.446 4.736 1.00 0.50 C ATOM 480 C THR A 33 -9.927 -4.253 6.115 1.00 0.60 C ATOM 481 O THR A 33 -10.497 -5.172 6.724 1.00 1.13 O ATOM 482 CB THR A 33 -9.105 -5.944 4.342 1.00 0.65 C ATOM 483 OG1 THR A 33 -10.339 -6.696 4.391 1.00 1.37 O ATOM 484 CG2 THR A 33 -8.054 -6.627 5.206 1.00 1.21 C ATOM 0 H THR A 33 -7.362 -3.962 5.327 1.00 0.47 H new ATOM 0 HA THR A 33 -10.009 -4.039 4.017 1.00 0.50 H new ATOM 0 HB THR A 33 -8.758 -5.933 3.309 1.00 0.65 H new ATOM 0 HG1 THR A 33 -10.776 -6.551 5.256 1.00 1.37 H new ATOM 0 HG21 THR A 33 -7.951 -7.668 4.899 1.00 1.21 H new ATOM 0 HG22 THR A 33 -7.098 -6.117 5.087 1.00 1.21 H new ATOM 0 HG23 THR A 33 -8.360 -6.586 6.251 1.00 1.21 H new ATOM 492 N ASP A 34 -9.861 -3.047 6.579 1.00 0.55 N ATOM 493 CA ASP A 34 -10.511 -2.691 7.812 1.00 0.60 C ATOM 494 C ASP A 34 -11.175 -1.372 7.615 1.00 0.58 C ATOM 495 O ASP A 34 -12.399 -1.255 7.679 1.00 0.75 O ATOM 496 CB ASP A 34 -9.529 -2.596 8.972 1.00 0.72 C ATOM 497 CG ASP A 34 -10.235 -2.386 10.296 1.00 1.46 C ATOM 498 OD1 ASP A 34 -10.643 -1.246 10.617 1.00 2.31 O ATOM 499 OD2 ASP A 34 -10.393 -3.369 11.049 1.00 1.58 O ATOM 0 H ASP A 34 -9.362 -2.283 6.124 1.00 0.55 H new ATOM 0 HA ASP A 34 -11.233 -3.468 8.064 1.00 0.60 H new ATOM 0 HB2 ASP A 34 -8.934 -3.508 9.019 1.00 0.72 H new ATOM 0 HB3 ASP A 34 -8.837 -1.772 8.795 1.00 0.72 H new ATOM 504 N ASP A 35 -10.358 -0.390 7.323 1.00 0.48 N ATOM 505 CA ASP A 35 -10.817 0.957 7.091 1.00 0.50 C ATOM 506 C ASP A 35 -11.177 1.109 5.652 1.00 0.56 C ATOM 507 O ASP A 35 -12.134 1.797 5.310 1.00 0.86 O ATOM 508 CB ASP A 35 -9.719 1.974 7.409 1.00 0.47 C ATOM 509 CG ASP A 35 -9.213 1.889 8.811 1.00 0.99 C ATOM 510 OD1 ASP A 35 -9.777 2.536 9.699 1.00 1.67 O ATOM 511 OD2 ASP A 35 -8.232 1.177 9.040 1.00 1.47 O ATOM 0 H ASP A 35 -9.348 -0.504 7.239 1.00 0.48 H new ATOM 0 HA ASP A 35 -11.677 1.138 7.736 1.00 0.50 H new ATOM 0 HB2 ASP A 35 -8.887 1.824 6.722 1.00 0.47 H new ATOM 0 HB3 ASP A 35 -10.103 2.978 7.231 1.00 0.47 H new ATOM 516 N LEU A 36 -10.418 0.446 4.806 1.00 0.44 N ATOM 517 CA LEU A 36 -10.579 0.568 3.390 1.00 0.49 C ATOM 518 C LEU A 36 -11.511 -0.508 2.872 1.00 0.53 C ATOM 519 O LEU A 36 -11.655 -1.573 3.481 1.00 0.64 O ATOM 520 CB LEU A 36 -9.213 0.487 2.700 1.00 0.51 C ATOM 521 CG LEU A 36 -8.194 1.552 3.090 1.00 0.59 C ATOM 522 CD1 LEU A 36 -6.897 1.363 2.321 1.00 0.65 C ATOM 523 CD2 LEU A 36 -8.765 2.915 2.829 1.00 0.69 C ATOM 0 H LEU A 36 -9.674 -0.191 5.090 1.00 0.44 H new ATOM 0 HA LEU A 36 -11.023 1.537 3.164 1.00 0.49 H new ATOM 0 HB2 LEU A 36 -8.782 -0.492 2.909 1.00 0.51 H new ATOM 0 HB3 LEU A 36 -9.370 0.542 1.623 1.00 0.51 H new ATOM 0 HG LEU A 36 -7.972 1.455 4.153 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -6.184 2.134 2.615 1.00 0.65 H new ATOM 0 HD12 LEU A 36 -6.482 0.380 2.544 1.00 0.65 H new ATOM 0 HD13 LEU A 36 -7.094 1.439 1.252 1.00 0.65 H new ATOM 0 HD21 LEU A 36 -8.035 3.675 3.108 1.00 0.69 H new ATOM 0 HD22 LEU A 36 -9.003 3.013 1.770 1.00 0.69 H new ATOM 0 HD23 LEU A 36 -9.672 3.049 3.419 1.00 0.69 H new ATOM 535 N ASP A 37 -12.111 -0.251 1.737 1.00 0.63 N ATOM 536 CA ASP A 37 -13.089 -1.169 1.129 1.00 0.76 C ATOM 537 C ASP A 37 -12.362 -2.083 0.131 1.00 0.78 C ATOM 538 O ASP A 37 -12.858 -2.421 -0.940 1.00 1.33 O ATOM 539 CB ASP A 37 -14.202 -0.334 0.443 1.00 1.14 C ATOM 540 CG ASP A 37 -15.358 -1.162 -0.108 1.00 1.49 C ATOM 541 OD1 ASP A 37 -16.044 -1.856 0.669 1.00 2.15 O ATOM 542 OD2 ASP A 37 -15.601 -1.139 -1.327 1.00 1.96 O ATOM 0 H ASP A 37 -11.947 0.597 1.194 1.00 0.63 H new ATOM 0 HA ASP A 37 -13.556 -1.800 1.885 1.00 0.76 H new ATOM 0 HB2 ASP A 37 -14.596 0.385 1.161 1.00 1.14 H new ATOM 0 HB3 ASP A 37 -13.760 0.239 -0.372 1.00 1.14 H new ATOM 547 N VAL A 38 -11.197 -2.517 0.521 1.00 0.65 N ATOM 548 CA VAL A 38 -10.348 -3.295 -0.337 1.00 0.96 C ATOM 549 C VAL A 38 -10.470 -4.765 -0.023 1.00 0.89 C ATOM 550 O VAL A 38 -10.191 -5.187 1.102 1.00 1.43 O ATOM 551 CB VAL A 38 -8.866 -2.885 -0.157 1.00 1.60 C ATOM 552 CG1 VAL A 38 -7.963 -3.611 -1.148 1.00 2.23 C ATOM 553 CG2 VAL A 38 -8.706 -1.394 -0.289 1.00 2.14 C ATOM 0 H VAL A 38 -10.807 -2.341 1.447 1.00 0.65 H new ATOM 0 HA VAL A 38 -10.665 -3.108 -1.363 1.00 0.96 H new ATOM 0 HB VAL A 38 -8.562 -3.178 0.848 1.00 1.60 H new ATOM 0 HG11 VAL A 38 -6.930 -3.300 -0.994 1.00 2.23 H new ATOM 0 HG12 VAL A 38 -8.045 -4.687 -0.994 1.00 2.23 H new ATOM 0 HG13 VAL A 38 -8.268 -3.366 -2.165 1.00 2.23 H new ATOM 0 HG21 VAL A 38 -7.657 -1.128 -0.159 1.00 2.14 H new ATOM 0 HG22 VAL A 38 -9.041 -1.078 -1.277 1.00 2.14 H new ATOM 0 HG23 VAL A 38 -9.304 -0.895 0.473 1.00 2.14 H new ATOM 563 N ASP A 39 -10.979 -5.524 -0.983 1.00 0.82 N ATOM 564 CA ASP A 39 -10.923 -6.980 -0.906 1.00 1.15 C ATOM 565 C ASP A 39 -9.460 -7.334 -0.803 1.00 1.18 C ATOM 566 O ASP A 39 -8.675 -6.993 -1.689 1.00 2.04 O ATOM 567 CB ASP A 39 -11.515 -7.637 -2.162 1.00 1.60 C ATOM 568 CG ASP A 39 -12.989 -7.397 -2.335 1.00 2.37 C ATOM 569 OD1 ASP A 39 -13.799 -8.183 -1.800 1.00 2.78 O ATOM 570 OD2 ASP A 39 -13.374 -6.432 -3.023 1.00 2.96 O ATOM 0 H ASP A 39 -11.433 -5.160 -1.821 1.00 0.82 H new ATOM 0 HA ASP A 39 -11.503 -7.336 -0.054 1.00 1.15 H new ATOM 0 HB2 ASP A 39 -10.990 -7.260 -3.040 1.00 1.60 H new ATOM 0 HB3 ASP A 39 -11.334 -8.711 -2.119 1.00 1.60 H new ATOM 575 N SER A 40 -9.073 -7.958 0.265 1.00 0.85 N ATOM 576 CA SER A 40 -7.682 -8.150 0.519 1.00 0.86 C ATOM 577 C SER A 40 -6.907 -9.081 -0.419 1.00 0.74 C ATOM 578 O SER A 40 -5.744 -8.841 -0.658 1.00 0.81 O ATOM 579 CB SER A 40 -7.364 -8.273 1.989 1.00 1.19 C ATOM 580 OG SER A 40 -8.389 -9.036 2.703 1.00 1.18 O ATOM 0 H SER A 40 -9.699 -8.342 0.973 1.00 0.85 H new ATOM 0 HA SER A 40 -7.241 -7.204 0.205 1.00 0.86 H new ATOM 0 HB2 SER A 40 -6.396 -8.759 2.112 1.00 1.19 H new ATOM 0 HB3 SER A 40 -7.279 -7.279 2.427 1.00 1.19 H new ATOM 585 N LEU A 41 -7.535 -10.093 -1.000 1.00 0.71 N ATOM 586 CA LEU A 41 -6.816 -10.884 -2.030 1.00 0.70 C ATOM 587 C LEU A 41 -6.503 -10.017 -3.245 1.00 0.65 C ATOM 588 O LEU A 41 -5.549 -10.271 -3.982 1.00 0.71 O ATOM 589 CB LEU A 41 -7.554 -12.160 -2.481 1.00 0.83 C ATOM 590 CG LEU A 41 -7.423 -13.409 -1.602 1.00 1.01 C ATOM 591 CD1 LEU A 41 -8.066 -13.221 -0.257 1.00 1.29 C ATOM 592 CD2 LEU A 41 -8.007 -14.612 -2.309 1.00 1.34 C ATOM 0 H LEU A 41 -8.491 -10.388 -0.801 1.00 0.71 H new ATOM 0 HA LEU A 41 -5.896 -11.216 -1.550 1.00 0.70 H new ATOM 0 HB2 LEU A 41 -8.614 -11.921 -2.568 1.00 0.83 H new ATOM 0 HB3 LEU A 41 -7.202 -12.415 -3.480 1.00 0.83 H new ATOM 0 HG LEU A 41 -6.360 -13.580 -1.430 1.00 1.01 H new ATOM 0 HD11 LEU A 41 -7.949 -14.130 0.332 1.00 1.29 H new ATOM 0 HD12 LEU A 41 -7.589 -12.389 0.261 1.00 1.29 H new ATOM 0 HD13 LEU A 41 -9.127 -13.007 -0.388 1.00 1.29 H new ATOM 0 HD21 LEU A 41 -7.907 -15.492 -1.673 1.00 1.34 H new ATOM 0 HD22 LEU A 41 -9.062 -14.434 -2.519 1.00 1.34 H new ATOM 0 HD23 LEU A 41 -7.474 -14.778 -3.245 1.00 1.34 H new ATOM 604 N SER A 42 -7.279 -8.984 -3.415 1.00 0.65 N ATOM 605 CA SER A 42 -7.126 -8.060 -4.496 1.00 0.66 C ATOM 606 C SER A 42 -6.071 -6.988 -4.155 1.00 0.50 C ATOM 607 O SER A 42 -5.580 -6.289 -5.032 1.00 0.47 O ATOM 608 CB SER A 42 -8.471 -7.427 -4.752 1.00 0.84 C ATOM 609 OG SER A 42 -9.462 -8.440 -4.875 1.00 1.26 O ATOM 0 H SER A 42 -8.053 -8.758 -2.790 1.00 0.65 H new ATOM 0 HA SER A 42 -6.778 -8.579 -5.389 1.00 0.66 H new ATOM 0 HB2 SER A 42 -8.727 -6.751 -3.936 1.00 0.84 H new ATOM 0 HB3 SER A 42 -8.435 -6.828 -5.662 1.00 0.84 H new ATOM 0 HG SER A 42 -10.335 -8.026 -5.039 1.00 1.26 H new ATOM 615 N MET A 43 -5.701 -6.889 -2.881 1.00 0.45 N ATOM 616 CA MET A 43 -4.693 -5.916 -2.443 1.00 0.35 C ATOM 617 C MET A 43 -3.336 -6.399 -2.933 1.00 0.30 C ATOM 618 O MET A 43 -2.422 -5.628 -3.148 1.00 0.27 O ATOM 619 CB MET A 43 -4.713 -5.786 -0.908 1.00 0.39 C ATOM 620 CG MET A 43 -4.097 -4.505 -0.307 1.00 0.47 C ATOM 621 SD MET A 43 -2.332 -4.221 -0.625 1.00 0.97 S ATOM 622 CE MET A 43 -1.602 -5.718 0.029 1.00 0.54 C ATOM 0 H MET A 43 -6.081 -7.468 -2.132 1.00 0.45 H new ATOM 0 HA MET A 43 -4.905 -4.930 -2.857 1.00 0.35 H new ATOM 0 HB2 MET A 43 -5.749 -5.852 -0.576 1.00 0.39 H new ATOM 0 HB3 MET A 43 -4.188 -6.644 -0.488 1.00 0.39 H new ATOM 0 HG2 MET A 43 -4.653 -3.649 -0.688 1.00 0.47 H new ATOM 0 HG3 MET A 43 -4.249 -4.529 0.772 1.00 0.47 H new ATOM 0 HE1 MET A 43 -0.523 -5.589 0.115 1.00 0.54 H new ATOM 0 HE2 MET A 43 -2.022 -5.928 1.013 1.00 0.54 H new ATOM 0 HE3 MET A 43 -1.816 -6.550 -0.642 1.00 0.54 H new ATOM 632 N VAL A 44 -3.241 -7.680 -3.175 1.00 0.36 N ATOM 633 CA VAL A 44 -2.021 -8.276 -3.694 1.00 0.39 C ATOM 634 C VAL A 44 -1.698 -7.700 -5.088 1.00 0.37 C ATOM 635 O VAL A 44 -0.536 -7.552 -5.465 1.00 0.42 O ATOM 636 CB VAL A 44 -2.139 -9.815 -3.757 1.00 0.54 C ATOM 637 CG1 VAL A 44 -0.843 -10.452 -4.231 1.00 0.65 C ATOM 638 CG2 VAL A 44 -2.544 -10.361 -2.395 1.00 0.57 C ATOM 0 H VAL A 44 -4.000 -8.344 -3.021 1.00 0.36 H new ATOM 0 HA VAL A 44 -1.205 -8.030 -3.015 1.00 0.39 H new ATOM 0 HB VAL A 44 -2.911 -10.069 -4.483 1.00 0.54 H new ATOM 0 HG11 VAL A 44 -0.961 -11.535 -4.264 1.00 0.65 H new ATOM 0 HG12 VAL A 44 -0.599 -10.083 -5.227 1.00 0.65 H new ATOM 0 HG13 VAL A 44 -0.038 -10.195 -3.542 1.00 0.65 H new ATOM 0 HG21 VAL A 44 -2.625 -11.447 -2.448 1.00 0.57 H new ATOM 0 HG22 VAL A 44 -1.791 -10.089 -1.655 1.00 0.57 H new ATOM 0 HG23 VAL A 44 -3.506 -9.939 -2.105 1.00 0.57 H new ATOM 648 N GLU A 45 -2.743 -7.291 -5.795 1.00 0.37 N ATOM 649 CA GLU A 45 -2.599 -6.690 -7.112 1.00 0.38 C ATOM 650 C GLU A 45 -2.074 -5.262 -6.945 1.00 0.31 C ATOM 651 O GLU A 45 -1.419 -4.712 -7.823 1.00 0.37 O ATOM 652 CB GLU A 45 -3.955 -6.663 -7.820 1.00 0.46 C ATOM 653 CG GLU A 45 -4.681 -8.004 -7.824 1.00 0.64 C ATOM 654 CD GLU A 45 -3.948 -9.095 -8.567 1.00 1.21 C ATOM 655 OE1 GLU A 45 -2.945 -9.617 -8.060 1.00 2.06 O ATOM 656 OE2 GLU A 45 -4.404 -9.495 -9.652 1.00 1.31 O ATOM 0 H GLU A 45 -3.708 -7.366 -5.473 1.00 0.37 H new ATOM 0 HA GLU A 45 -1.901 -7.274 -7.712 1.00 0.38 H new ATOM 0 HB2 GLU A 45 -4.590 -5.920 -7.338 1.00 0.46 H new ATOM 0 HB3 GLU A 45 -3.809 -6.338 -8.850 1.00 0.46 H new ATOM 0 HG2 GLU A 45 -4.840 -8.323 -6.794 1.00 0.64 H new ATOM 0 HG3 GLU A 45 -5.666 -7.871 -8.272 1.00 0.64 H new ATOM 663 N VAL A 46 -2.349 -4.700 -5.781 1.00 0.30 N ATOM 664 CA VAL A 46 -1.931 -3.362 -5.428 1.00 0.30 C ATOM 665 C VAL A 46 -0.454 -3.384 -5.075 1.00 0.29 C ATOM 666 O VAL A 46 0.347 -2.731 -5.729 1.00 0.39 O ATOM 667 CB VAL A 46 -2.745 -2.811 -4.214 1.00 0.51 C ATOM 668 CG1 VAL A 46 -2.306 -1.396 -3.848 1.00 0.91 C ATOM 669 CG2 VAL A 46 -4.243 -2.845 -4.495 1.00 1.43 C ATOM 0 H VAL A 46 -2.877 -5.171 -5.046 1.00 0.30 H new ATOM 0 HA VAL A 46 -2.112 -2.708 -6.281 1.00 0.30 H new ATOM 0 HB VAL A 46 -2.540 -3.462 -3.364 1.00 0.51 H new ATOM 0 HG11 VAL A 46 -2.891 -1.041 -3.000 1.00 0.91 H new ATOM 0 HG12 VAL A 46 -1.249 -1.400 -3.583 1.00 0.91 H new ATOM 0 HG13 VAL A 46 -2.464 -0.734 -4.700 1.00 0.91 H new ATOM 0 HG21 VAL A 46 -4.784 -2.456 -3.632 1.00 1.43 H new ATOM 0 HG22 VAL A 46 -4.463 -2.232 -5.369 1.00 1.43 H new ATOM 0 HG23 VAL A 46 -4.554 -3.872 -4.685 1.00 1.43 H new ATOM 679 N VAL A 47 -0.108 -4.156 -4.048 1.00 0.28 N ATOM 680 CA VAL A 47 1.273 -4.234 -3.549 1.00 0.33 C ATOM 681 C VAL A 47 2.306 -4.563 -4.662 1.00 0.31 C ATOM 682 O VAL A 47 3.358 -3.919 -4.740 1.00 0.35 O ATOM 683 CB VAL A 47 1.416 -5.214 -2.330 1.00 0.41 C ATOM 684 CG1 VAL A 47 1.051 -6.645 -2.688 1.00 0.39 C ATOM 685 CG2 VAL A 47 2.816 -5.150 -1.728 1.00 0.53 C ATOM 0 H VAL A 47 -0.768 -4.743 -3.538 1.00 0.28 H new ATOM 0 HA VAL A 47 1.508 -3.232 -3.191 1.00 0.33 H new ATOM 0 HB VAL A 47 0.702 -4.878 -1.578 1.00 0.41 H new ATOM 0 HG11 VAL A 47 1.167 -7.281 -1.810 1.00 0.39 H new ATOM 0 HG12 VAL A 47 0.016 -6.682 -3.029 1.00 0.39 H new ATOM 0 HG13 VAL A 47 1.707 -7.000 -3.482 1.00 0.39 H new ATOM 0 HG21 VAL A 47 2.882 -5.840 -0.887 1.00 0.53 H new ATOM 0 HG22 VAL A 47 3.550 -5.428 -2.484 1.00 0.53 H new ATOM 0 HG23 VAL A 47 3.018 -4.136 -1.383 1.00 0.53 H new ATOM 695 N VAL A 48 1.976 -5.496 -5.557 1.00 0.29 N ATOM 696 CA VAL A 48 2.908 -5.885 -6.613 1.00 0.31 C ATOM 697 C VAL A 48 3.109 -4.733 -7.637 1.00 0.29 C ATOM 698 O VAL A 48 4.171 -4.603 -8.259 1.00 0.35 O ATOM 699 CB VAL A 48 2.469 -7.210 -7.326 1.00 0.37 C ATOM 700 CG1 VAL A 48 1.197 -7.034 -8.146 1.00 0.61 C ATOM 701 CG2 VAL A 48 3.591 -7.799 -8.167 1.00 0.65 C ATOM 0 H VAL A 48 1.083 -5.989 -5.572 1.00 0.29 H new ATOM 0 HA VAL A 48 3.868 -6.082 -6.137 1.00 0.31 H new ATOM 0 HB VAL A 48 2.241 -7.924 -6.534 1.00 0.37 H new ATOM 0 HG11 VAL A 48 0.935 -7.980 -8.619 1.00 0.61 H new ATOM 0 HG12 VAL A 48 0.384 -6.718 -7.493 1.00 0.61 H new ATOM 0 HG13 VAL A 48 1.361 -6.277 -8.913 1.00 0.61 H new ATOM 0 HG21 VAL A 48 3.245 -8.716 -8.644 1.00 0.65 H new ATOM 0 HG22 VAL A 48 3.887 -7.082 -8.932 1.00 0.65 H new ATOM 0 HG23 VAL A 48 4.446 -8.022 -7.528 1.00 0.65 H new ATOM 711 N ALA A 49 2.107 -3.878 -7.762 1.00 0.28 N ATOM 712 CA ALA A 49 2.179 -2.735 -8.655 1.00 0.28 C ATOM 713 C ALA A 49 2.834 -1.564 -7.937 1.00 0.27 C ATOM 714 O ALA A 49 3.452 -0.699 -8.545 1.00 0.32 O ATOM 715 CB ALA A 49 0.787 -2.354 -9.141 1.00 0.32 C ATOM 0 H ALA A 49 1.228 -3.956 -7.251 1.00 0.28 H new ATOM 0 HA ALA A 49 2.782 -2.998 -9.524 1.00 0.28 H new ATOM 0 HB1 ALA A 49 0.857 -1.496 -9.809 1.00 0.32 H new ATOM 0 HB2 ALA A 49 0.345 -3.195 -9.676 1.00 0.32 H new ATOM 0 HB3 ALA A 49 0.161 -2.098 -8.286 1.00 0.32 H new ATOM 721 N ALA A 50 2.705 -1.558 -6.635 1.00 0.27 N ATOM 722 CA ALA A 50 3.261 -0.514 -5.813 1.00 0.30 C ATOM 723 C ALA A 50 4.775 -0.586 -5.792 1.00 0.29 C ATOM 724 O ALA A 50 5.443 0.451 -5.814 1.00 0.32 O ATOM 725 CB ALA A 50 2.686 -0.574 -4.406 1.00 0.36 C ATOM 0 H ALA A 50 2.209 -2.280 -6.113 1.00 0.27 H new ATOM 0 HA ALA A 50 2.983 0.446 -6.248 1.00 0.30 H new ATOM 0 HB1 ALA A 50 3.119 0.223 -3.802 1.00 0.36 H new ATOM 0 HB2 ALA A 50 1.604 -0.449 -4.449 1.00 0.36 H new ATOM 0 HB3 ALA A 50 2.922 -1.539 -3.957 1.00 0.36 H new ATOM 731 N GLU A 51 5.307 -1.810 -5.793 1.00 0.32 N ATOM 732 CA GLU A 51 6.751 -2.039 -5.786 1.00 0.39 C ATOM 733 C GLU A 51 7.456 -1.234 -6.884 1.00 0.39 C ATOM 734 O GLU A 51 8.332 -0.413 -6.608 1.00 0.47 O ATOM 735 CB GLU A 51 7.079 -3.519 -5.973 1.00 0.49 C ATOM 736 CG GLU A 51 6.644 -4.440 -4.856 1.00 0.36 C ATOM 737 CD GLU A 51 7.146 -5.844 -5.091 1.00 0.44 C ATOM 738 OE1 GLU A 51 8.294 -6.149 -4.735 1.00 0.78 O ATOM 739 OE2 GLU A 51 6.381 -6.688 -5.612 1.00 0.70 O ATOM 0 H GLU A 51 4.751 -2.665 -5.799 1.00 0.32 H new ATOM 0 HA GLU A 51 7.112 -1.707 -4.813 1.00 0.39 H new ATOM 0 HB2 GLU A 51 6.616 -3.859 -6.899 1.00 0.49 H new ATOM 0 HB3 GLU A 51 8.157 -3.619 -6.100 1.00 0.49 H new ATOM 0 HG2 GLU A 51 7.023 -4.068 -3.904 1.00 0.36 H new ATOM 0 HG3 GLU A 51 5.556 -4.445 -4.786 1.00 0.36 H new ATOM 746 N GLU A 52 7.028 -1.446 -8.107 1.00 0.36 N ATOM 747 CA GLU A 52 7.612 -0.789 -9.268 1.00 0.41 C ATOM 748 C GLU A 52 7.359 0.721 -9.286 1.00 0.38 C ATOM 749 O GLU A 52 8.248 1.498 -9.616 1.00 0.47 O ATOM 750 CB GLU A 52 7.094 -1.424 -10.561 1.00 0.49 C ATOM 751 CG GLU A 52 5.587 -1.613 -10.592 1.00 0.53 C ATOM 752 CD GLU A 52 5.068 -1.981 -11.949 1.00 0.73 C ATOM 753 OE1 GLU A 52 5.350 -3.095 -12.429 1.00 0.96 O ATOM 754 OE2 GLU A 52 4.332 -1.174 -12.552 1.00 0.94 O ATOM 0 H GLU A 52 6.262 -2.081 -8.332 1.00 0.36 H new ATOM 0 HA GLU A 52 8.690 -0.932 -9.198 1.00 0.41 H new ATOM 0 HB2 GLU A 52 7.390 -0.800 -11.405 1.00 0.49 H new ATOM 0 HB3 GLU A 52 7.575 -2.393 -10.697 1.00 0.49 H new ATOM 0 HG2 GLU A 52 5.310 -2.391 -9.880 1.00 0.53 H new ATOM 0 HG3 GLU A 52 5.105 -0.693 -10.262 1.00 0.53 H new ATOM 761 N ARG A 53 6.160 1.130 -8.900 1.00 0.32 N ATOM 762 CA ARG A 53 5.780 2.535 -8.984 1.00 0.36 C ATOM 763 C ARG A 53 6.505 3.403 -7.961 1.00 0.35 C ATOM 764 O ARG A 53 6.906 4.524 -8.274 1.00 0.48 O ATOM 765 CB ARG A 53 4.259 2.730 -8.881 1.00 0.46 C ATOM 766 CG ARG A 53 3.461 2.052 -9.990 1.00 1.11 C ATOM 767 CD ARG A 53 1.971 2.318 -9.847 1.00 1.21 C ATOM 768 NE ARG A 53 1.164 1.526 -10.794 1.00 2.17 N ATOM 769 CZ ARG A 53 -0.146 1.701 -11.044 1.00 2.78 C ATOM 770 NH1 ARG A 53 -0.802 2.740 -10.553 1.00 2.79 N ATOM 771 NH2 ARG A 53 -0.788 0.844 -11.817 1.00 3.85 N ATOM 0 H ARG A 53 5.436 0.515 -8.528 1.00 0.32 H new ATOM 0 HA ARG A 53 6.095 2.868 -9.973 1.00 0.36 H new ATOM 0 HB2 ARG A 53 3.920 2.346 -7.919 1.00 0.46 H new ATOM 0 HB3 ARG A 53 4.040 3.798 -8.893 1.00 0.46 H new ATOM 0 HG2 ARG A 53 3.805 2.413 -10.960 1.00 1.11 H new ATOM 0 HG3 ARG A 53 3.644 0.978 -9.967 1.00 1.11 H new ATOM 0 HD2 ARG A 53 1.660 2.088 -8.828 1.00 1.21 H new ATOM 0 HD3 ARG A 53 1.777 3.379 -10.007 1.00 1.21 H new ATOM 0 HE ARG A 53 1.640 0.781 -11.303 1.00 2.17 H new ATOM 0 HH11 ARG A 53 -0.314 3.424 -9.975 1.00 2.79 H new ATOM 0 HH12 ARG A 53 -1.795 2.857 -10.753 1.00 2.79 H new ATOM 0 HH21 ARG A 53 -0.290 0.052 -12.223 1.00 3.85 H new ATOM 0 HH22 ARG A 53 -1.781 0.975 -12.008 1.00 3.85 H new ATOM 785 N PHE A 54 6.690 2.894 -6.753 1.00 0.29 N ATOM 786 CA PHE A 54 7.335 3.678 -5.693 1.00 0.30 C ATOM 787 C PHE A 54 8.823 3.416 -5.619 1.00 0.33 C ATOM 788 O PHE A 54 9.558 4.156 -4.952 1.00 0.40 O ATOM 789 CB PHE A 54 6.695 3.402 -4.341 1.00 0.31 C ATOM 790 CG PHE A 54 5.244 3.709 -4.317 1.00 0.30 C ATOM 791 CD1 PHE A 54 4.795 4.980 -4.577 1.00 0.35 C ATOM 792 CD2 PHE A 54 4.325 2.722 -4.032 1.00 0.35 C ATOM 793 CE1 PHE A 54 3.459 5.268 -4.548 1.00 0.39 C ATOM 794 CE2 PHE A 54 2.990 3.004 -4.001 1.00 0.38 C ATOM 795 CZ PHE A 54 2.558 4.276 -4.289 1.00 0.37 C ATOM 0 H PHE A 54 6.409 1.953 -6.477 1.00 0.29 H new ATOM 0 HA PHE A 54 7.189 4.728 -5.948 1.00 0.30 H new ATOM 0 HB2 PHE A 54 6.844 2.354 -4.081 1.00 0.31 H new ATOM 0 HB3 PHE A 54 7.200 3.995 -3.578 1.00 0.31 H new ATOM 0 HD1 PHE A 54 5.505 5.761 -4.807 1.00 0.35 H new ATOM 0 HD2 PHE A 54 4.664 1.717 -3.831 1.00 0.35 H new ATOM 0 HE1 PHE A 54 3.118 6.277 -4.729 1.00 0.39 H new ATOM 0 HE2 PHE A 54 2.277 2.232 -3.752 1.00 0.38 H new ATOM 0 HZ PHE A 54 1.500 4.492 -4.311 1.00 0.37 H new ATOM 805 N ASP A 55 9.256 2.385 -6.327 1.00 0.36 N ATOM 806 CA ASP A 55 10.651 1.929 -6.363 1.00 0.44 C ATOM 807 C ASP A 55 11.039 1.315 -5.032 1.00 0.46 C ATOM 808 O ASP A 55 11.774 1.895 -4.222 1.00 0.77 O ATOM 809 CB ASP A 55 11.625 3.035 -6.788 1.00 0.53 C ATOM 810 CG ASP A 55 13.030 2.554 -6.983 1.00 1.14 C ATOM 811 OD1 ASP A 55 13.237 1.634 -7.796 1.00 1.23 O ATOM 812 OD2 ASP A 55 13.949 3.062 -6.309 1.00 1.95 O ATOM 0 H ASP A 55 8.637 1.822 -6.910 1.00 0.36 H new ATOM 0 HA ASP A 55 10.724 1.159 -7.131 1.00 0.44 H new ATOM 0 HB2 ASP A 55 11.271 3.482 -7.717 1.00 0.53 H new ATOM 0 HB3 ASP A 55 11.620 3.821 -6.033 1.00 0.53 H new ATOM 817 N VAL A 56 10.445 0.183 -4.776 1.00 0.35 N ATOM 818 CA VAL A 56 10.658 -0.571 -3.573 1.00 0.40 C ATOM 819 C VAL A 56 10.335 -2.023 -3.889 1.00 0.52 C ATOM 820 O VAL A 56 9.757 -2.301 -4.922 1.00 1.14 O ATOM 821 CB VAL A 56 9.729 -0.045 -2.409 1.00 0.55 C ATOM 822 CG1 VAL A 56 8.247 -0.223 -2.733 1.00 1.00 C ATOM 823 CG2 VAL A 56 10.072 -0.668 -1.052 1.00 1.37 C ATOM 0 H VAL A 56 9.781 -0.252 -5.416 1.00 0.35 H new ATOM 0 HA VAL A 56 11.690 -0.466 -3.237 1.00 0.40 H new ATOM 0 HB VAL A 56 9.927 1.024 -2.330 1.00 0.55 H new ATOM 0 HG11 VAL A 56 7.646 0.152 -1.905 1.00 1.00 H new ATOM 0 HG12 VAL A 56 8.003 0.332 -3.639 1.00 1.00 H new ATOM 0 HG13 VAL A 56 8.033 -1.281 -2.887 1.00 1.00 H new ATOM 0 HG21 VAL A 56 9.402 -0.270 -0.289 1.00 1.37 H new ATOM 0 HG22 VAL A 56 9.956 -1.750 -1.109 1.00 1.37 H new ATOM 0 HG23 VAL A 56 11.103 -0.427 -0.791 1.00 1.37 H new ATOM 833 N LYS A 57 10.753 -2.930 -3.071 1.00 0.41 N ATOM 834 CA LYS A 57 10.354 -4.301 -3.211 1.00 0.40 C ATOM 835 C LYS A 57 9.858 -4.811 -1.910 1.00 0.45 C ATOM 836 O LYS A 57 10.496 -4.612 -0.872 1.00 0.67 O ATOM 837 CB LYS A 57 11.438 -5.213 -3.784 1.00 0.57 C ATOM 838 CG LYS A 57 11.771 -4.922 -5.235 1.00 1.30 C ATOM 839 CD LYS A 57 12.469 -6.092 -5.897 1.00 1.77 C ATOM 840 CE LYS A 57 11.570 -7.337 -5.914 1.00 2.45 C ATOM 841 NZ LYS A 57 10.267 -7.098 -6.603 1.00 3.34 N ATOM 0 H LYS A 57 11.379 -2.748 -2.287 1.00 0.41 H new ATOM 0 HA LYS A 57 9.551 -4.319 -3.948 1.00 0.40 H new ATOM 0 HB2 LYS A 57 12.342 -5.110 -3.184 1.00 0.57 H new ATOM 0 HB3 LYS A 57 11.113 -6.250 -3.695 1.00 0.57 H new ATOM 0 HG2 LYS A 57 10.855 -4.690 -5.779 1.00 1.30 H new ATOM 0 HG3 LYS A 57 12.408 -4.039 -5.292 1.00 1.30 H new ATOM 0 HD2 LYS A 57 12.744 -5.825 -6.917 1.00 1.77 H new ATOM 0 HD3 LYS A 57 13.394 -6.315 -5.365 1.00 1.77 H new ATOM 0 HE2 LYS A 57 12.095 -8.152 -6.411 1.00 2.45 H new ATOM 0 HE3 LYS A 57 11.381 -7.658 -4.889 1.00 2.45 H new ATOM 0 HZ1 LYS A 57 9.927 -7.988 -7.021 1.00 3.34 H new ATOM 0 HZ2 LYS A 57 9.569 -6.749 -5.915 1.00 3.34 H new ATOM 0 HZ3 LYS A 57 10.396 -6.390 -7.354 1.00 3.34 H new ATOM 855 N ILE A 58 8.724 -5.438 -1.957 1.00 0.36 N ATOM 856 CA ILE A 58 8.070 -5.921 -0.777 1.00 0.42 C ATOM 857 C ILE A 58 7.801 -7.412 -0.941 1.00 0.46 C ATOM 858 O ILE A 58 6.964 -7.818 -1.764 1.00 0.52 O ATOM 859 CB ILE A 58 6.741 -5.156 -0.527 1.00 0.47 C ATOM 860 CG1 ILE A 58 7.012 -3.640 -0.495 1.00 0.48 C ATOM 861 CG2 ILE A 58 6.109 -5.605 0.794 1.00 0.55 C ATOM 862 CD1 ILE A 58 5.775 -2.786 -0.432 1.00 0.57 C ATOM 0 H ILE A 58 8.220 -5.632 -2.822 1.00 0.36 H new ATOM 0 HA ILE A 58 8.715 -5.754 0.086 1.00 0.42 H new ATOM 0 HB ILE A 58 6.047 -5.379 -1.337 1.00 0.47 H new ATOM 0 HG12 ILE A 58 7.639 -3.414 0.368 1.00 0.48 H new ATOM 0 HG13 ILE A 58 7.582 -3.367 -1.383 1.00 0.48 H new ATOM 0 HG21 ILE A 58 5.179 -5.061 0.956 1.00 0.55 H new ATOM 0 HG22 ILE A 58 5.901 -6.674 0.753 1.00 0.55 H new ATOM 0 HG23 ILE A 58 6.797 -5.400 1.615 1.00 0.55 H new ATOM 0 HD11 ILE A 58 6.060 -1.734 -0.413 1.00 0.57 H new ATOM 0 HD12 ILE A 58 5.155 -2.978 -1.308 1.00 0.57 H new ATOM 0 HD13 ILE A 58 5.213 -3.026 0.470 1.00 0.57 H new ATOM 874 N PRO A 59 8.576 -8.245 -0.246 1.00 0.47 N ATOM 875 CA PRO A 59 8.432 -9.698 -0.286 1.00 0.53 C ATOM 876 C PRO A 59 7.166 -10.175 0.432 1.00 0.53 C ATOM 877 O PRO A 59 6.645 -9.481 1.312 1.00 0.46 O ATOM 878 CB PRO A 59 9.691 -10.207 0.440 1.00 0.59 C ATOM 879 CG PRO A 59 10.590 -9.024 0.547 1.00 0.63 C ATOM 880 CD PRO A 59 9.687 -7.841 0.620 1.00 0.50 C ATOM 0 HA PRO A 59 8.338 -10.070 -1.306 1.00 0.53 H new ATOM 0 HB2 PRO A 59 9.444 -10.603 1.425 1.00 0.59 H new ATOM 0 HB3 PRO A 59 10.167 -11.013 -0.118 1.00 0.59 H new ATOM 0 HG2 PRO A 59 11.222 -9.090 1.433 1.00 0.63 H new ATOM 0 HG3 PRO A 59 11.255 -8.957 -0.314 1.00 0.63 H new ATOM 0 HD2 PRO A 59 9.357 -7.643 1.640 1.00 0.50 H new ATOM 0 HD3 PRO A 59 10.174 -6.934 0.261 1.00 0.50 H new ATOM 888 N ASP A 60 6.708 -11.366 0.051 1.00 0.68 N ATOM 889 CA ASP A 60 5.484 -12.035 0.574 1.00 0.77 C ATOM 890 C ASP A 60 5.388 -11.961 2.096 1.00 0.70 C ATOM 891 O ASP A 60 4.329 -11.639 2.653 1.00 0.69 O ATOM 892 CB ASP A 60 5.488 -13.511 0.136 1.00 1.08 C ATOM 893 CG ASP A 60 4.251 -14.286 0.559 1.00 1.50 C ATOM 894 OD1 ASP A 60 3.201 -14.219 -0.132 1.00 1.84 O ATOM 895 OD2 ASP A 60 4.291 -14.951 1.614 1.00 2.30 O ATOM 0 H ASP A 60 7.186 -11.925 -0.656 1.00 0.68 H new ATOM 0 HA ASP A 60 4.620 -11.512 0.164 1.00 0.77 H new ATOM 0 HB2 ASP A 60 5.579 -13.557 -0.949 1.00 1.08 H new ATOM 0 HB3 ASP A 60 6.370 -14.000 0.551 1.00 1.08 H new ATOM 900 N ASP A 61 6.513 -12.195 2.753 1.00 0.75 N ATOM 901 CA ASP A 61 6.581 -12.207 4.226 1.00 0.85 C ATOM 902 C ASP A 61 6.352 -10.826 4.813 1.00 0.71 C ATOM 903 O ASP A 61 5.890 -10.686 5.940 1.00 0.79 O ATOM 904 CB ASP A 61 7.919 -12.766 4.735 1.00 1.13 C ATOM 905 CG ASP A 61 8.144 -14.208 4.368 1.00 1.80 C ATOM 906 OD1 ASP A 61 7.528 -15.097 4.981 1.00 2.31 O ATOM 907 OD2 ASP A 61 8.927 -14.489 3.439 1.00 2.38 O ATOM 0 H ASP A 61 7.405 -12.382 2.295 1.00 0.75 H new ATOM 0 HA ASP A 61 5.780 -12.866 4.560 1.00 0.85 H new ATOM 0 HB2 ASP A 61 8.733 -12.165 4.330 1.00 1.13 H new ATOM 0 HB3 ASP A 61 7.957 -12.665 5.820 1.00 1.13 H new ATOM 912 N ASP A 62 6.685 -9.805 4.066 1.00 0.60 N ATOM 913 CA ASP A 62 6.481 -8.439 4.521 1.00 0.62 C ATOM 914 C ASP A 62 5.096 -7.969 4.188 1.00 0.51 C ATOM 915 O ASP A 62 4.471 -7.275 4.981 1.00 0.61 O ATOM 916 CB ASP A 62 7.528 -7.471 3.981 1.00 0.74 C ATOM 917 CG ASP A 62 8.894 -7.710 4.569 1.00 0.82 C ATOM 918 OD1 ASP A 62 9.084 -7.479 5.782 1.00 1.17 O ATOM 919 OD2 ASP A 62 9.795 -8.160 3.838 1.00 1.52 O ATOM 0 H ASP A 62 7.100 -9.886 3.138 1.00 0.60 H new ATOM 0 HA ASP A 62 6.598 -8.450 5.605 1.00 0.62 H new ATOM 0 HB2 ASP A 62 7.581 -7.567 2.897 1.00 0.74 H new ATOM 0 HB3 ASP A 62 7.218 -6.448 4.196 1.00 0.74 H new ATOM 924 N VAL A 63 4.607 -8.378 3.016 1.00 0.43 N ATOM 925 CA VAL A 63 3.246 -8.051 2.559 1.00 0.46 C ATOM 926 C VAL A 63 2.237 -8.462 3.629 1.00 0.46 C ATOM 927 O VAL A 63 1.445 -7.669 4.081 1.00 0.55 O ATOM 928 CB VAL A 63 2.895 -8.797 1.228 1.00 0.53 C ATOM 929 CG1 VAL A 63 1.472 -8.474 0.775 1.00 0.79 C ATOM 930 CG2 VAL A 63 3.872 -8.440 0.125 1.00 0.73 C ATOM 0 H VAL A 63 5.138 -8.944 2.355 1.00 0.43 H new ATOM 0 HA VAL A 63 3.202 -6.977 2.380 1.00 0.46 H new ATOM 0 HB VAL A 63 2.968 -9.866 1.429 1.00 0.53 H new ATOM 0 HG11 VAL A 63 1.256 -9.006 -0.152 1.00 0.79 H new ATOM 0 HG12 VAL A 63 0.766 -8.785 1.545 1.00 0.79 H new ATOM 0 HG13 VAL A 63 1.378 -7.401 0.608 1.00 0.79 H new ATOM 0 HG21 VAL A 63 3.602 -8.973 -0.787 1.00 0.73 H new ATOM 0 HG22 VAL A 63 3.837 -7.366 -0.059 1.00 0.73 H new ATOM 0 HG23 VAL A 63 4.880 -8.723 0.426 1.00 0.73 H new ATOM 940 N LYS A 64 2.323 -9.700 4.048 1.00 0.46 N ATOM 941 CA LYS A 64 1.402 -10.269 5.035 1.00 0.55 C ATOM 942 C LYS A 64 1.638 -9.737 6.457 1.00 0.54 C ATOM 943 O LYS A 64 0.818 -9.963 7.352 1.00 0.63 O ATOM 944 CB LYS A 64 1.529 -11.785 5.009 1.00 0.68 C ATOM 945 CG LYS A 64 1.118 -12.378 3.682 1.00 0.77 C ATOM 946 CD LYS A 64 1.500 -13.825 3.569 1.00 0.99 C ATOM 947 CE LYS A 64 1.031 -14.385 2.249 1.00 1.17 C ATOM 948 NZ LYS A 64 1.614 -15.699 1.969 1.00 1.24 N ATOM 0 H LYS A 64 3.033 -10.355 3.720 1.00 0.46 H new ATOM 0 HA LYS A 64 0.392 -9.964 4.761 1.00 0.55 H new ATOM 0 HB2 LYS A 64 2.561 -12.064 5.224 1.00 0.68 H new ATOM 0 HB3 LYS A 64 0.912 -12.212 5.800 1.00 0.68 H new ATOM 0 HG2 LYS A 64 0.040 -12.277 3.559 1.00 0.77 H new ATOM 0 HG3 LYS A 64 1.585 -11.816 2.874 1.00 0.77 H new ATOM 0 HD2 LYS A 64 2.582 -13.931 3.654 1.00 0.99 H new ATOM 0 HD3 LYS A 64 1.059 -14.390 4.390 1.00 0.99 H new ATOM 0 HE2 LYS A 64 -0.056 -14.465 2.256 1.00 1.17 H new ATOM 0 HE3 LYS A 64 1.295 -13.694 1.448 1.00 1.17 H new ATOM 0 HZ1 LYS A 64 1.265 -16.046 1.053 1.00 1.24 H new ATOM 0 HZ2 LYS A 64 2.650 -15.619 1.937 1.00 1.24 H new ATOM 0 HZ3 LYS A 64 1.342 -16.367 2.719 1.00 1.24 H new ATOM 962 N ASN A 65 2.721 -9.018 6.654 1.00 0.50 N ATOM 963 CA ASN A 65 3.085 -8.527 7.979 1.00 0.56 C ATOM 964 C ASN A 65 2.523 -7.132 8.244 1.00 0.52 C ATOM 965 O ASN A 65 2.170 -6.806 9.385 1.00 0.65 O ATOM 966 CB ASN A 65 4.614 -8.534 8.155 1.00 0.64 C ATOM 967 CG ASN A 65 5.093 -8.015 9.516 1.00 1.32 C ATOM 968 OD1 ASN A 65 4.410 -8.139 10.539 1.00 1.95 O ATOM 969 ND2 ASN A 65 6.266 -7.449 9.541 1.00 2.07 N ATOM 0 H ASN A 65 3.372 -8.756 5.914 1.00 0.50 H new ATOM 0 HA ASN A 65 2.641 -9.202 8.711 1.00 0.56 H new ATOM 0 HB2 ASN A 65 4.979 -9.552 8.018 1.00 0.64 H new ATOM 0 HB3 ASN A 65 5.062 -7.926 7.369 1.00 0.64 H new ATOM 0 HD21 ASN A 65 6.643 -7.095 10.420 1.00 2.07 H new ATOM 0 HD22 ASN A 65 6.808 -7.360 8.681 1.00 2.07 H new ATOM 976 N LEU A 66 2.386 -6.333 7.204 1.00 0.43 N ATOM 977 CA LEU A 66 1.951 -4.945 7.363 1.00 0.43 C ATOM 978 C LEU A 66 0.453 -4.878 7.706 1.00 0.43 C ATOM 979 O LEU A 66 -0.232 -5.914 7.735 1.00 0.47 O ATOM 980 CB LEU A 66 2.266 -4.143 6.093 1.00 0.44 C ATOM 981 CG LEU A 66 3.725 -4.198 5.603 1.00 0.50 C ATOM 982 CD1 LEU A 66 3.907 -3.370 4.351 1.00 0.57 C ATOM 983 CD2 LEU A 66 4.685 -3.739 6.684 1.00 0.60 C ATOM 0 H LEU A 66 2.567 -6.613 6.240 1.00 0.43 H new ATOM 0 HA LEU A 66 2.500 -4.500 8.193 1.00 0.43 H new ATOM 0 HB2 LEU A 66 1.621 -4.502 5.291 1.00 0.44 H new ATOM 0 HB3 LEU A 66 2.003 -3.100 6.271 1.00 0.44 H new ATOM 0 HG LEU A 66 3.953 -5.237 5.365 1.00 0.50 H new ATOM 0 HD11 LEU A 66 4.946 -3.426 4.026 1.00 0.57 H new ATOM 0 HD12 LEU A 66 3.259 -3.754 3.563 1.00 0.57 H new ATOM 0 HD13 LEU A 66 3.647 -2.332 4.560 1.00 0.57 H new ATOM 0 HD21 LEU A 66 5.707 -3.789 6.308 1.00 0.60 H new ATOM 0 HD22 LEU A 66 4.452 -2.712 6.966 1.00 0.60 H new ATOM 0 HD23 LEU A 66 4.587 -4.386 7.556 1.00 0.60 H new ATOM 995 N LYS A 67 -0.060 -3.693 7.970 1.00 0.45 N ATOM 996 CA LYS A 67 -1.461 -3.566 8.339 1.00 0.50 C ATOM 997 C LYS A 67 -2.142 -2.328 7.734 1.00 0.43 C ATOM 998 O LYS A 67 -2.991 -2.456 6.856 1.00 0.52 O ATOM 999 CB LYS A 67 -1.630 -3.698 9.870 1.00 0.64 C ATOM 1000 CG LYS A 67 -0.838 -2.710 10.706 1.00 0.85 C ATOM 1001 CD LYS A 67 -0.715 -3.108 12.190 1.00 0.88 C ATOM 1002 CE LYS A 67 -2.055 -3.275 12.930 1.00 1.86 C ATOM 1003 NZ LYS A 67 -2.745 -4.555 12.641 1.00 2.69 N ATOM 0 H LYS A 67 0.460 -2.816 7.938 1.00 0.45 H new ATOM 0 HA LYS A 67 -2.001 -4.398 7.888 1.00 0.50 H new ATOM 0 HB2 LYS A 67 -2.687 -3.585 10.112 1.00 0.64 H new ATOM 0 HB3 LYS A 67 -1.342 -4.707 10.163 1.00 0.64 H new ATOM 0 HG2 LYS A 67 0.161 -2.609 10.283 1.00 0.85 H new ATOM 0 HG3 LYS A 67 -1.312 -1.731 10.640 1.00 0.85 H new ATOM 0 HD2 LYS A 67 -0.162 -4.045 12.255 1.00 0.88 H new ATOM 0 HD3 LYS A 67 -0.123 -2.352 12.706 1.00 0.88 H new ATOM 0 HE2 LYS A 67 -1.878 -3.203 14.003 1.00 1.86 H new ATOM 0 HE3 LYS A 67 -2.713 -2.449 12.660 1.00 1.86 H new ATOM 0 HZ1 LYS A 67 -3.152 -4.936 13.519 1.00 2.69 H new ATOM 0 HZ2 LYS A 67 -3.505 -4.391 11.950 1.00 2.69 H new ATOM 0 HZ3 LYS A 67 -2.063 -5.237 12.251 1.00 2.69 H new ATOM 1017 N THR A 68 -1.775 -1.149 8.174 1.00 0.37 N ATOM 1018 CA THR A 68 -2.345 0.048 7.624 1.00 0.35 C ATOM 1019 C THR A 68 -1.465 0.557 6.505 1.00 0.32 C ATOM 1020 O THR A 68 -0.397 -0.013 6.238 1.00 0.33 O ATOM 1021 CB THR A 68 -2.469 1.147 8.697 1.00 0.38 C ATOM 1022 OG1 THR A 68 -1.203 1.331 9.336 1.00 0.36 O ATOM 1023 CG2 THR A 68 -3.502 0.792 9.734 1.00 0.46 C ATOM 0 H THR A 68 -1.085 -0.997 8.910 1.00 0.37 H new ATOM 0 HA THR A 68 -3.340 -0.191 7.248 1.00 0.35 H new ATOM 0 HB THR A 68 -2.783 2.067 8.204 1.00 0.38 H new ATOM 0 HG1 THR A 68 -1.049 2.287 9.488 1.00 0.36 H new ATOM 0 HG21 THR A 68 -3.563 1.589 10.475 1.00 0.46 H new ATOM 0 HG22 THR A 68 -4.472 0.668 9.253 1.00 0.46 H new ATOM 0 HG23 THR A 68 -3.219 -0.139 10.225 1.00 0.46 H new ATOM 1031 N VAL A 69 -1.869 1.639 5.877 1.00 0.33 N ATOM 1032 CA VAL A 69 -1.030 2.266 4.899 1.00 0.33 C ATOM 1033 C VAL A 69 0.083 3.018 5.618 1.00 0.34 C ATOM 1034 O VAL A 69 1.173 3.167 5.099 1.00 0.36 O ATOM 1035 CB VAL A 69 -1.804 3.208 3.932 1.00 0.39 C ATOM 1036 CG1 VAL A 69 -2.848 2.442 3.147 1.00 0.66 C ATOM 1037 CG2 VAL A 69 -2.454 4.339 4.677 1.00 0.56 C ATOM 0 H VAL A 69 -2.768 2.095 6.029 1.00 0.33 H new ATOM 0 HA VAL A 69 -0.612 1.482 4.267 1.00 0.33 H new ATOM 0 HB VAL A 69 -1.077 3.625 3.235 1.00 0.39 H new ATOM 0 HG11 VAL A 69 -3.374 3.124 2.479 1.00 0.66 H new ATOM 0 HG12 VAL A 69 -2.362 1.662 2.560 1.00 0.66 H new ATOM 0 HG13 VAL A 69 -3.560 1.987 3.836 1.00 0.66 H new ATOM 0 HG21 VAL A 69 -2.987 4.979 3.974 1.00 0.56 H new ATOM 0 HG22 VAL A 69 -3.157 3.937 5.407 1.00 0.56 H new ATOM 0 HG23 VAL A 69 -1.690 4.922 5.192 1.00 0.56 H new ATOM 1047 N GLY A 70 -0.196 3.421 6.861 1.00 0.36 N ATOM 1048 CA GLY A 70 0.791 4.075 7.681 1.00 0.38 C ATOM 1049 C GLY A 70 1.860 3.102 8.083 1.00 0.39 C ATOM 1050 O GLY A 70 3.058 3.375 7.923 1.00 0.46 O ATOM 0 H GLY A 70 -1.104 3.299 7.310 1.00 0.36 H new ATOM 0 HA2 GLY A 70 1.234 4.908 7.135 1.00 0.38 H new ATOM 0 HA3 GLY A 70 0.317 4.493 8.569 1.00 0.38 H new ATOM 1054 N ASP A 71 1.427 1.926 8.523 1.00 0.42 N ATOM 1055 CA ASP A 71 2.339 0.850 8.931 1.00 0.50 C ATOM 1056 C ASP A 71 3.189 0.413 7.737 1.00 0.49 C ATOM 1057 O ASP A 71 4.352 0.011 7.878 1.00 0.58 O ATOM 1058 CB ASP A 71 1.524 -0.335 9.463 1.00 0.62 C ATOM 1059 CG ASP A 71 2.362 -1.448 10.043 1.00 0.82 C ATOM 1060 OD1 ASP A 71 2.775 -1.352 11.213 1.00 1.00 O ATOM 1061 OD2 ASP A 71 2.663 -2.418 9.314 1.00 1.62 O ATOM 0 H ASP A 71 0.439 1.687 8.609 1.00 0.42 H new ATOM 0 HA ASP A 71 3.000 1.211 9.719 1.00 0.50 H new ATOM 0 HB2 ASP A 71 0.837 0.025 10.229 1.00 0.62 H new ATOM 0 HB3 ASP A 71 0.916 -0.737 8.653 1.00 0.62 H new ATOM 1066 N ALA A 72 2.617 0.570 6.556 1.00 0.43 N ATOM 1067 CA ALA A 72 3.263 0.206 5.333 1.00 0.48 C ATOM 1068 C ALA A 72 4.269 1.264 4.919 1.00 0.44 C ATOM 1069 O ALA A 72 5.398 0.928 4.569 1.00 0.47 O ATOM 1070 CB ALA A 72 2.237 -0.013 4.229 1.00 0.51 C ATOM 0 H ALA A 72 1.682 0.958 6.431 1.00 0.43 H new ATOM 0 HA ALA A 72 3.798 -0.729 5.498 1.00 0.48 H new ATOM 0 HB1 ALA A 72 2.748 -0.289 3.307 1.00 0.51 H new ATOM 0 HB2 ALA A 72 1.555 -0.812 4.519 1.00 0.51 H new ATOM 0 HB3 ALA A 72 1.672 0.906 4.070 1.00 0.51 H new ATOM 1076 N THR A 73 3.864 2.551 4.987 1.00 0.40 N ATOM 1077 CA THR A 73 4.710 3.664 4.557 1.00 0.39 C ATOM 1078 C THR A 73 6.101 3.643 5.169 1.00 0.39 C ATOM 1079 O THR A 73 7.074 3.941 4.479 1.00 0.41 O ATOM 1080 CB THR A 73 4.070 5.066 4.769 1.00 0.37 C ATOM 1081 OG1 THR A 73 3.625 5.267 6.118 1.00 0.36 O ATOM 1082 CG2 THR A 73 2.941 5.334 3.796 1.00 0.46 C ATOM 0 H THR A 73 2.950 2.836 5.339 1.00 0.40 H new ATOM 0 HA THR A 73 4.806 3.501 3.484 1.00 0.39 H new ATOM 0 HB THR A 73 4.864 5.786 4.570 1.00 0.37 H new ATOM 0 HG1 THR A 73 3.691 4.424 6.613 1.00 0.36 H new ATOM 0 HG21 THR A 73 2.526 6.324 3.984 1.00 0.46 H new ATOM 0 HG22 THR A 73 3.321 5.287 2.776 1.00 0.46 H new ATOM 0 HG23 THR A 73 2.161 4.584 3.928 1.00 0.46 H new ATOM 1090 N LYS A 74 6.191 3.257 6.446 1.00 0.47 N ATOM 1091 CA LYS A 74 7.469 3.186 7.126 1.00 0.53 C ATOM 1092 C LYS A 74 8.331 2.144 6.431 1.00 0.48 C ATOM 1093 O LYS A 74 9.423 2.451 6.006 1.00 0.55 O ATOM 1094 CB LYS A 74 7.275 2.848 8.630 1.00 0.65 C ATOM 1095 CG LYS A 74 8.518 3.028 9.550 1.00 1.26 C ATOM 1096 CD LYS A 74 9.656 2.033 9.278 1.00 1.88 C ATOM 1097 CE LYS A 74 10.830 2.269 10.214 1.00 2.66 C ATOM 1098 NZ LYS A 74 11.971 1.358 9.952 1.00 3.54 N ATOM 0 H LYS A 74 5.391 2.991 7.020 1.00 0.47 H new ATOM 0 HA LYS A 74 7.968 4.154 7.079 1.00 0.53 H new ATOM 0 HB2 LYS A 74 6.470 3.472 9.019 1.00 0.65 H new ATOM 0 HB3 LYS A 74 6.941 1.813 8.707 1.00 0.65 H new ATOM 0 HG2 LYS A 74 8.901 4.041 9.429 1.00 1.26 H new ATOM 0 HG3 LYS A 74 8.204 2.927 10.589 1.00 1.26 H new ATOM 0 HD2 LYS A 74 9.289 1.014 9.401 1.00 1.88 H new ATOM 0 HD3 LYS A 74 9.987 2.129 8.244 1.00 1.88 H new ATOM 0 HE2 LYS A 74 11.166 3.301 10.114 1.00 2.66 H new ATOM 0 HE3 LYS A 74 10.498 2.140 11.244 1.00 2.66 H new ATOM 0 HZ1 LYS A 74 12.636 1.395 10.751 1.00 3.54 H new ATOM 0 HZ2 LYS A 74 11.620 0.386 9.839 1.00 3.54 H new ATOM 0 HZ3 LYS A 74 12.458 1.653 9.082 1.00 3.54 H new ATOM 1112 N TYR A 75 7.799 0.928 6.272 1.00 0.45 N ATOM 1113 CA TYR A 75 8.546 -0.165 5.643 1.00 0.44 C ATOM 1114 C TYR A 75 8.960 0.198 4.223 1.00 0.40 C ATOM 1115 O TYR A 75 10.101 -0.032 3.829 1.00 0.48 O ATOM 1116 CB TYR A 75 7.749 -1.489 5.632 1.00 0.49 C ATOM 1117 CG TYR A 75 8.489 -2.609 4.909 1.00 0.50 C ATOM 1118 CD1 TYR A 75 9.459 -3.373 5.562 1.00 0.68 C ATOM 1119 CD2 TYR A 75 8.180 -2.934 3.598 1.00 0.52 C ATOM 1120 CE1 TYR A 75 10.090 -4.419 4.926 1.00 0.77 C ATOM 1121 CE2 TYR A 75 8.814 -3.976 2.954 1.00 0.61 C ATOM 1122 CZ TYR A 75 9.907 -4.585 3.565 1.00 0.69 C ATOM 1123 OH TYR A 75 10.389 -5.764 2.983 1.00 0.83 O ATOM 0 H TYR A 75 6.856 0.676 6.569 1.00 0.45 H new ATOM 0 HA TYR A 75 9.440 -0.316 6.248 1.00 0.44 H new ATOM 0 HB2 TYR A 75 7.545 -1.795 6.658 1.00 0.49 H new ATOM 0 HB3 TYR A 75 6.785 -1.325 5.151 1.00 0.49 H new ATOM 0 HD1 TYR A 75 9.719 -3.139 6.584 1.00 0.68 H new ATOM 0 HD2 TYR A 75 7.430 -2.362 3.072 1.00 0.52 H new ATOM 0 HE1 TYR A 75 10.718 -5.099 5.482 1.00 0.77 H new ATOM 0 HE2 TYR A 75 8.467 -4.315 1.989 1.00 0.61 H new ATOM 0 HH TYR A 75 10.677 -6.382 3.687 1.00 0.83 H new ATOM 1133 N ILE A 76 8.027 0.760 3.474 1.00 0.37 N ATOM 1134 CA ILE A 76 8.268 1.170 2.098 1.00 0.43 C ATOM 1135 C ILE A 76 9.430 2.161 2.059 1.00 0.52 C ATOM 1136 O ILE A 76 10.483 1.843 1.534 1.00 0.65 O ATOM 1137 CB ILE A 76 7.006 1.827 1.488 1.00 0.45 C ATOM 1138 CG1 ILE A 76 5.826 0.858 1.543 1.00 0.48 C ATOM 1139 CG2 ILE A 76 7.270 2.221 0.041 1.00 0.59 C ATOM 1140 CD1 ILE A 76 4.516 1.487 1.138 1.00 0.55 C ATOM 0 H ILE A 76 7.079 0.946 3.802 1.00 0.37 H new ATOM 0 HA ILE A 76 8.514 0.285 1.511 1.00 0.43 H new ATOM 0 HB ILE A 76 6.765 2.718 2.068 1.00 0.45 H new ATOM 0 HG12 ILE A 76 6.031 0.010 0.890 1.00 0.48 H new ATOM 0 HG13 ILE A 76 5.735 0.465 2.556 1.00 0.48 H new ATOM 0 HG21 ILE A 76 6.376 2.682 -0.379 1.00 0.59 H new ATOM 0 HG22 ILE A 76 8.097 2.930 0.002 1.00 0.59 H new ATOM 0 HG23 ILE A 76 7.526 1.333 -0.537 1.00 0.59 H new ATOM 0 HD11 ILE A 76 3.721 0.744 1.200 1.00 0.55 H new ATOM 0 HD12 ILE A 76 4.289 2.317 1.807 1.00 0.55 H new ATOM 0 HD13 ILE A 76 4.590 1.855 0.115 1.00 0.55 H new ATOM 1152 N LEU A 77 9.238 3.323 2.678 1.00 0.52 N ATOM 1153 CA LEU A 77 10.231 4.408 2.706 1.00 0.71 C ATOM 1154 C LEU A 77 11.590 3.925 3.252 1.00 0.78 C ATOM 1155 O LEU A 77 12.657 4.439 2.891 1.00 0.96 O ATOM 1156 CB LEU A 77 9.692 5.532 3.578 1.00 0.86 C ATOM 1157 CG LEU A 77 10.519 6.813 3.691 1.00 0.88 C ATOM 1158 CD1 LEU A 77 10.611 7.521 2.348 1.00 1.74 C ATOM 1159 CD2 LEU A 77 9.921 7.733 4.743 1.00 0.99 C ATOM 0 H LEU A 77 8.380 3.546 3.182 1.00 0.52 H new ATOM 0 HA LEU A 77 10.397 4.758 1.687 1.00 0.71 H new ATOM 0 HB2 LEU A 77 8.706 5.803 3.201 1.00 0.86 H new ATOM 0 HB3 LEU A 77 9.551 5.136 4.584 1.00 0.86 H new ATOM 0 HG LEU A 77 11.530 6.544 3.997 1.00 0.88 H new ATOM 0 HD11 LEU A 77 11.204 8.429 2.455 1.00 1.74 H new ATOM 0 HD12 LEU A 77 11.085 6.862 1.621 1.00 1.74 H new ATOM 0 HD13 LEU A 77 9.610 7.780 2.004 1.00 1.74 H new ATOM 0 HD21 LEU A 77 10.519 8.642 4.814 1.00 0.99 H new ATOM 0 HD22 LEU A 77 8.900 7.991 4.462 1.00 0.99 H new ATOM 0 HD23 LEU A 77 9.915 7.226 5.708 1.00 0.99 H new ATOM 1171 N ASP A 78 11.533 2.937 4.109 1.00 0.71 N ATOM 1172 CA ASP A 78 12.716 2.356 4.735 1.00 0.84 C ATOM 1173 C ASP A 78 13.481 1.472 3.742 1.00 0.94 C ATOM 1174 O ASP A 78 14.709 1.561 3.617 1.00 1.09 O ATOM 1175 CB ASP A 78 12.272 1.508 5.939 1.00 0.91 C ATOM 1176 CG ASP A 78 13.394 0.978 6.786 1.00 1.15 C ATOM 1177 OD1 ASP A 78 13.975 -0.056 6.449 1.00 1.26 O ATOM 1178 OD2 ASP A 78 13.674 1.575 7.851 1.00 1.32 O ATOM 0 H ASP A 78 10.658 2.501 4.402 1.00 0.71 H new ATOM 0 HA ASP A 78 13.378 3.160 5.058 1.00 0.84 H new ATOM 0 HB2 ASP A 78 11.615 2.110 6.567 1.00 0.91 H new ATOM 0 HB3 ASP A 78 11.682 0.667 5.575 1.00 0.91 H new ATOM 1183 N HIS A 79 12.744 0.667 3.005 1.00 0.95 N ATOM 1184 CA HIS A 79 13.330 -0.339 2.125 1.00 1.20 C ATOM 1185 C HIS A 79 13.579 0.215 0.707 1.00 1.33 C ATOM 1186 O HIS A 79 14.347 -0.367 -0.054 1.00 1.91 O ATOM 1187 CB HIS A 79 12.389 -1.564 2.058 1.00 1.28 C ATOM 1188 CG HIS A 79 13.046 -2.854 1.631 1.00 1.67 C ATOM 1189 ND1 HIS A 79 13.155 -3.265 0.332 1.00 2.09 N ATOM 1190 CD2 HIS A 79 13.608 -3.836 2.366 1.00 2.48 C ATOM 1191 CE1 HIS A 79 13.745 -4.432 0.284 1.00 2.64 C ATOM 1192 NE2 HIS A 79 14.032 -4.798 1.501 1.00 2.89 N ATOM 0 H HIS A 79 11.724 0.686 2.995 1.00 0.95 H new ATOM 0 HA HIS A 79 14.297 -0.631 2.535 1.00 1.20 H new ATOM 0 HB2 HIS A 79 11.939 -1.711 3.040 1.00 1.28 H new ATOM 0 HB3 HIS A 79 11.577 -1.341 1.366 1.00 1.28 H new ATOM 0 HD2 HIS A 79 13.704 -3.855 3.442 1.00 2.48 H new ATOM 0 HE1 HIS A 79 13.958 -4.996 -0.612 1.00 2.64 H new ATOM 0 HE2 HIS A 79 14.499 -5.666 1.764 1.00 2.89 H new ATOM 1201 N GLN A 80 12.902 1.307 0.358 1.00 0.98 N ATOM 1202 CA GLN A 80 13.012 1.942 -0.977 1.00 1.13 C ATOM 1203 C GLN A 80 14.416 2.265 -1.385 1.00 1.30 C ATOM 1204 O GLN A 80 15.114 3.010 -0.680 1.00 1.51 O ATOM 1205 CB GLN A 80 12.198 3.211 -1.070 1.00 1.35 C ATOM 1206 CG GLN A 80 10.728 2.998 -1.238 1.00 1.44 C ATOM 1207 CD GLN A 80 9.968 4.282 -1.291 1.00 1.52 C ATOM 1208 OE1 GLN A 80 8.949 4.375 -1.942 1.00 2.23 O ATOM 1209 NE2 GLN A 80 10.458 5.295 -0.638 1.00 1.50 N ATOM 0 H GLN A 80 12.257 1.786 0.986 1.00 0.98 H new ATOM 0 HA GLN A 80 12.621 1.187 -1.659 1.00 1.13 H new ATOM 0 HB2 GLN A 80 12.365 3.801 -0.169 1.00 1.35 H new ATOM 0 HB3 GLN A 80 12.564 3.801 -1.910 1.00 1.35 H new ATOM 0 HG2 GLN A 80 10.548 2.435 -2.154 1.00 1.44 H new ATOM 0 HG3 GLN A 80 10.355 2.392 -0.412 1.00 1.44 H new ATOM 0 HE21 GLN A 80 11.317 5.187 -0.099 1.00 1.50 H new ATOM 0 HE22 GLN A 80 9.983 6.197 -0.665 1.00 1.50 H new ATOM 1218 N ALA A 81 14.789 1.710 -2.531 1.00 1.65 N ATOM 1219 CA ALA A 81 16.043 1.879 -3.223 1.00 2.08 C ATOM 1220 C ALA A 81 16.145 0.696 -4.134 1.00 2.73 C ATOM 1221 O ALA A 81 17.241 0.121 -4.288 1.00 3.38 O ATOM 1222 CB ALA A 81 17.237 1.891 -2.286 1.00 2.49 C ATOM 1223 OXT ALA A 81 15.087 0.236 -4.599 1.00 3.20 O ATOM 0 H ALA A 81 14.165 1.080 -3.035 1.00 1.65 H new ATOM 0 HA ALA A 81 16.059 2.837 -3.743 1.00 2.08 H new ATOM 0 HB1 ALA A 81 18.152 2.021 -2.864 1.00 2.49 H new ATOM 0 HB2 ALA A 81 17.135 2.713 -1.578 1.00 2.49 H new ATOM 0 HB3 ALA A 81 17.282 0.947 -1.742 1.00 2.49 H new TER 1229 ALA A 81 HETATM 1230 P24 SXO A 101 -8.463 -10.588 2.539 1.00 1.38 P HETATM 1231 O26 SXO A 101 -9.065 -11.128 3.775 1.00 1.59 O HETATM 1232 O23 SXO A 101 -9.175 -10.845 1.266 1.00 1.70 O HETATM 1233 O27 SXO A 101 -6.934 -11.121 2.373 1.00 1.28 O HETATM 1234 C28 SXO A 101 -5.820 -10.800 3.359 1.00 1.09 C HETATM 1235 C29 SXO A 101 -5.630 -11.813 4.521 1.00 1.13 C HETATM 1236 C30 SXO A 101 -6.834 -11.754 5.366 1.00 1.57 C HETATM 1237 C31 SXO A 101 -5.429 -13.214 3.962 1.00 1.26 C HETATM 1238 C32 SXO A 101 -4.411 -11.439 5.487 1.00 1.44 C HETATM 1239 O33 SXO A 101 -4.321 -12.386 6.538 1.00 1.99 O HETATM 1240 C34 SXO A 101 -3.036 -11.378 4.829 1.00 1.35 C HETATM 1241 O35 SXO A 101 -2.117 -12.066 5.285 1.00 1.90 O HETATM 1242 N36 SXO A 101 -2.895 -10.571 3.834 1.00 1.15 N HETATM 1243 C37 SXO A 101 -1.676 -10.335 3.096 1.00 1.21 C HETATM 1244 C38 SXO A 101 -1.940 -9.900 1.652 1.00 1.09 C HETATM 1245 C39 SXO A 101 -2.873 -8.704 1.468 1.00 0.89 C HETATM 1246 O40 SXO A 101 -3.224 -8.349 0.357 1.00 1.31 O HETATM 1247 N41 SXO A 101 -3.253 -8.118 2.574 1.00 0.78 N HETATM 1248 C42 SXO A 101 -4.147 -6.967 2.670 1.00 0.93 C HETATM 1249 C43 SXO A 101 -4.488 -6.580 4.111 1.00 1.09 C HETATM 1250 S1 SXO A 101 -3.374 -5.413 4.742 1.00 1.27 S HETATM 1251 C1 SXO A 101 -1.914 -6.349 4.786 1.00 0.99 C HETATM 1252 O1 SXO A 101 -1.870 -7.596 4.943 1.00 1.87 O HETATM 1253 C2 SXO A 101 -0.666 -5.529 4.562 1.00 0.95 C HETATM 1254 C3 SXO A 101 -0.668 -4.868 3.207 1.00 0.75 C HETATM 1255 C4 SXO A 101 0.565 -4.027 2.944 1.00 0.78 C HETATM 1256 C5 SXO A 101 0.460 -3.389 1.573 1.00 0.90 C HETATM 1257 C6 SXO A 101 1.650 -2.533 1.218 1.00 0.83 C HETATM 1258 C7 SXO A 101 1.444 -1.907 -0.152 1.00 0.79 C HETATM 1259 C8 SXO A 101 2.633 -1.067 -0.517 1.00 0.83 C HETATM 0 HO33 SXO A 101 -3.402 -12.720 6.600 1.00 1.99 H new HETATM 0 HN41 SXO A 101 -2.892 -8.499 3.449 1.00 0.78 H new HETATM 0 HN36 SXO A 101 -3.721 -10.050 3.540 1.00 1.15 H new HETATM 0 H43A SXO A 101 -5.499 -6.175 4.149 1.00 1.09 H new HETATM 0 H42A SXO A 101 -3.684 -6.115 2.173 1.00 0.93 H new HETATM 0 H38A SXO A 101 -0.984 -9.664 1.185 1.00 1.09 H new HETATM 0 H37A SXO A 101 -1.091 -9.567 3.602 1.00 1.21 H new HETATM 0 H31B SXO A 101 -6.302 -13.501 3.376 1.00 1.26 H new HETATM 0 H31A SXO A 101 -4.544 -13.228 3.326 1.00 1.26 H new HETATM 0 H30B SXO A 101 -6.954 -10.744 5.759 1.00 1.57 H new HETATM 0 H30A SXO A 101 -7.709 -12.018 4.772 1.00 1.57 H new HETATM 0 H28A SXO A 101 -4.882 -10.729 2.808 1.00 1.09 H new HETATM 0 H8B SXO A 101 2.761 -0.276 0.222 1.00 0.83 H new HETATM 0 H8A SXO A 101 3.526 -1.691 -0.539 1.00 0.83 H new HETATM 0 H8 SXO A 101 2.477 -0.623 -1.500 1.00 0.83 H new HETATM 0 H7A SXO A 101 1.297 -2.687 -0.899 1.00 0.79 H new HETATM 0 H7 SXO A 101 0.543 -1.294 -0.149 1.00 0.79 H new HETATM 0 H6A SXO A 101 1.785 -1.753 1.968 1.00 0.83 H new HETATM 0 H6 SXO A 101 2.557 -3.137 1.219 1.00 0.83 H new HETATM 0 H5A SXO A 101 0.349 -4.172 0.823 1.00 0.90 H new HETATM 0 H5 SXO A 101 -0.442 -2.779 1.533 1.00 0.90 H new HETATM 0 H4A SXO A 101 0.662 -3.256 3.709 1.00 0.78 H new HETATM 0 H43 SXO A 101 -4.477 -7.471 4.739 1.00 1.09 H new HETATM 0 H42 SXO A 101 -5.070 -7.187 2.133 1.00 0.93 H new HETATM 0 H4 SXO A 101 1.460 -4.647 3.001 1.00 0.78 H new HETATM 0 H3A SXO A 101 -0.746 -5.636 2.437 1.00 0.75 H new HETATM 0 H38 SXO A 101 -2.359 -10.748 1.110 1.00 1.09 H new HETATM 0 H37 SXO A 101 -1.074 -11.244 3.094 1.00 1.21 H new HETATM 0 H32 SXO A 101 -4.648 -10.432 5.830 1.00 1.44 H new HETATM 0 H31 SXO A 101 -5.297 -13.918 4.784 1.00 1.26 H new HETATM 0 H30 SXO A 101 -6.732 -12.456 6.194 1.00 1.57 H new HETATM 0 H3 SXO A 101 -1.553 -4.238 3.120 1.00 0.75 H new HETATM 0 H2A SXO A 101 -0.587 -4.768 5.338 1.00 0.95 H new HETATM 0 H28 SXO A 101 -6.013 -9.817 3.788 1.00 1.09 H new HETATM 0 H2 SXO A 101 0.211 -6.169 4.653 1.00 0.95 H new