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 55 THR OG1 : rot -54:sc= 1.33 USER MOD Set 1.2: A 57 SER OG : rot -42:sc= 0.111 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 153:sc= 1.14 (180deg=-0.105) USER MOD Set 3.2: A 12 THR OG1 : rot 154:sc= 1.06 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 179:sc= 2.17 (180deg=2.1) USER MOD Single : A 2 GLN : amide:sc= 0.955 K(o=0.95,f=-0.015) USER MOD Single : A 11 LYS NZ :NH3+ -115:sc= 0.729 (180deg=-0.823!) USER MOD Single : A 14 THR OG1 : rot -96:sc= 0.583 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.24 K(o=-1.2,f=-3.6!) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= 1.03 (180deg=0.2) USER MOD Single : A 29 LYS NZ :NH3+ 166:sc= 1.3 (180deg=1.1) USER MOD Single : A 31 GLN : amide:sc= -0.813 X(o=-0.81,f=-0.35) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 41 GLN : amide:sc= 0.344 K(o=0.34,f=-2.7) 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=-0.14) USER MOD Single : A 59 TYR OH : rot 100:sc= 0.355 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -114:sc= 0.033 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.298 -7.183 -4.765 1.00 9.67 N ATOM 2 CA MET A 1 11.254 -7.736 -3.378 1.00 10.38 C ATOM 3 C MET A 1 9.832 -7.946 -2.858 1.00 9.62 C ATOM 4 O MET A 1 8.908 -7.188 -3.134 1.00 9.62 O ATOM 5 CB MET A 1 12.031 -6.772 -2.419 1.00 13.77 C ATOM 6 CG MET A 1 11.540 -5.320 -2.271 1.00 16.29 C ATOM 7 SD MET A 1 12.467 -4.309 -1.119 1.00 17.17 S ATOM 8 CE MET A 1 11.116 -3.190 -0.594 1.00 16.11 C ATOM 0 H1 MET A 1 12.288 -7.048 -5.054 1.00 9.67 H new ATOM 0 H2 MET A 1 10.835 -7.847 -5.418 1.00 9.67 H new ATOM 0 H3 MET A 1 10.802 -6.269 -4.790 1.00 9.67 H new ATOM 0 HA MET A 1 11.723 -8.719 -3.406 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.032 -7.223 -1.427 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.068 -6.738 -2.754 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.568 -4.843 -3.251 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.497 -5.338 -1.955 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.498 -2.475 0.134 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.730 -2.654 -1.461 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.314 -3.774 -0.143 1.00 16.11 H new ATOM 20 N GLN A 2 9.646 -8.936 -1.926 1.00 9.27 N ATOM 21 CA GLN A 2 8.398 -9.323 -1.371 1.00 9.07 C ATOM 22 C GLN A 2 8.101 -8.351 -0.222 1.00 8.72 C ATOM 23 O GLN A 2 8.944 -8.113 0.645 1.00 8.22 O ATOM 24 CB GLN A 2 8.389 -10.791 -0.773 1.00 14.46 C ATOM 25 CG GLN A 2 8.563 -11.879 -1.874 1.00 17.01 C ATOM 26 CD GLN A 2 7.425 -12.165 -2.771 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.548 -12.958 -2.413 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.316 -11.567 -4.001 1.00 19.49 N ATOM 0 H GLN A 2 10.424 -9.481 -1.556 1.00 9.27 H new ATOM 0 HA GLN A 2 7.658 -9.301 -2.171 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.190 -10.887 -0.040 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.451 -10.960 -0.244 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.410 -11.588 -2.496 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.836 -12.811 -1.379 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.030 -10.910 -4.314 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.520 -11.780 -4.603 1.00 19.49 H new ATOM 37 N ILE A 3 6.833 -7.801 -0.148 1.00 5.87 N ATOM 38 CA ILE A 3 6.344 -7.087 1.036 1.00 5.07 C ATOM 39 C ILE A 3 4.887 -7.520 1.357 1.00 4.01 C ATOM 40 O ILE A 3 4.195 -8.081 0.559 1.00 4.61 O ATOM 41 CB ILE A 3 6.336 -5.552 0.898 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.597 -5.100 -0.291 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.823 -5.120 0.802 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.029 -3.682 -0.120 1.00 10.83 C ATOM 0 H ILE A 3 6.154 -7.854 -0.907 1.00 5.87 H new ATOM 0 HA ILE A 3 7.044 -7.352 1.829 1.00 5.07 H new ATOM 0 HB ILE A 3 5.831 -5.103 1.753 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.258 -5.122 -1.157 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.781 -5.794 -0.495 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.881 -4.036 0.702 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.351 -5.430 1.704 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.283 -5.590 -0.067 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.492 -3.394 -1.024 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.346 -3.664 0.729 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.846 -2.982 0.056 1.00 10.83 H new ATOM 56 N PHE A 4 4.494 -7.359 2.565 1.00 4.55 N ATOM 57 CA PHE A 4 3.186 -7.877 3.041 1.00 4.68 C ATOM 58 C PHE A 4 2.278 -6.707 3.501 1.00 5.30 C ATOM 59 O PHE A 4 2.682 -5.754 4.199 1.00 5.58 O ATOM 60 CB PHE A 4 3.328 -9.028 4.116 1.00 4.83 C ATOM 61 CG PHE A 4 4.300 -10.046 3.640 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.037 -10.895 2.581 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.568 -10.070 4.299 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.079 -11.811 2.245 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.583 -10.924 3.950 1.00 10.61 C ATOM 66 CZ PHE A 4 6.362 -11.765 2.875 1.00 8.90 C ATOM 0 H PHE A 4 5.037 -6.873 3.278 1.00 4.55 H new ATOM 0 HA PHE A 4 2.691 -8.359 2.198 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.661 -8.611 5.067 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.358 -9.493 4.294 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.102 -10.867 2.042 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.736 -9.381 5.113 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.893 -12.562 1.492 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.517 -10.939 4.493 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.163 -12.391 2.509 1.00 8.90 H new ATOM 76 N VAL A 5 1.013 -6.733 3.078 1.00 4.44 N ATOM 77 CA VAL A 5 0.053 -5.719 3.441 1.00 3.87 C ATOM 78 C VAL A 5 -1.038 -6.338 4.243 1.00 4.93 C ATOM 79 O VAL A 5 -1.696 -7.300 3.792 1.00 6.84 O ATOM 80 CB VAL A 5 -0.557 -5.095 2.121 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.587 -3.999 2.531 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.463 -4.373 1.368 1.00 9.13 C ATOM 0 H VAL A 5 0.636 -7.463 2.474 1.00 4.44 H new ATOM 0 HA VAL A 5 0.540 -4.941 4.029 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.985 -5.907 1.534 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.021 -3.554 1.635 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.377 -4.449 3.132 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.084 -3.226 3.112 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.020 -3.953 0.465 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.867 -3.568 1.982 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.266 -5.058 1.094 1.00 9.13 H new ATOM 92 N LYS A 6 -1.295 -5.810 5.439 1.00 6.04 N ATOM 93 CA LYS A 6 -2.230 -6.390 6.353 1.00 6.12 C ATOM 94 C LYS A 6 -3.494 -5.571 6.452 1.00 6.57 C ATOM 95 O LYS A 6 -3.468 -4.376 6.602 1.00 5.76 O ATOM 96 CB LYS A 6 -1.593 -6.703 7.730 1.00 7.45 C ATOM 97 CG LYS A 6 -1.130 -8.178 7.832 1.00 11.12 C ATOM 98 CD LYS A 6 -0.554 -8.662 9.178 1.00 14.54 C ATOM 99 CE LYS A 6 -0.368 -10.141 9.328 1.00 18.84 C ATOM 100 NZ LYS A 6 0.505 -10.668 8.332 1.00 20.55 N ATOM 0 H LYS A 6 -0.848 -4.962 5.787 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.525 -7.357 5.944 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.741 -6.043 7.894 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.315 -6.494 8.520 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.980 -8.813 7.584 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.374 -8.345 7.065 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.411 -8.179 9.330 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.212 -8.318 9.975 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.036 -10.358 10.317 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.336 -10.638 9.263 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.969 -11.525 8.695 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.043 -10.905 7.481 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.227 -9.959 8.093 1.00 20.55 H new ATOM 114 N THR A 7 -4.633 -6.222 6.398 1.00 7.41 N ATOM 115 CA THR A 7 -5.937 -5.471 6.607 1.00 7.48 C ATOM 116 C THR A 7 -6.437 -5.585 8.047 1.00 8.75 C ATOM 117 O THR A 7 -5.880 -6.378 8.864 1.00 8.58 O ATOM 118 CB THR A 7 -7.006 -5.949 5.617 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.476 -7.261 5.884 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.406 -5.863 4.132 1.00 9.17 C ATOM 0 H THR A 7 -4.728 -7.222 6.222 1.00 7.41 H new ATOM 0 HA THR A 7 -5.738 -4.416 6.417 1.00 7.48 H new ATOM 0 HB THR A 7 -7.871 -5.295 5.725 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.155 -7.506 5.221 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.156 -6.200 3.416 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.130 -4.832 3.910 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.523 -6.498 4.059 1.00 9.17 H new ATOM 128 N LEU A 8 -7.497 -4.789 8.378 1.00 9.84 N ATOM 129 CA LEU A 8 -8.157 -4.922 9.698 1.00 14.15 C ATOM 130 C LEU A 8 -8.892 -6.214 9.897 1.00 17.37 C ATOM 131 O LEU A 8 -9.018 -6.796 10.973 1.00 17.01 O ATOM 132 CB LEU A 8 -9.124 -3.759 9.990 1.00 16.63 C ATOM 133 CG LEU A 8 -8.440 -2.358 9.918 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.471 -1.275 10.019 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.383 -2.200 11.068 1.00 18.59 C ATOM 0 H LEU A 8 -7.896 -4.075 7.768 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.325 -4.901 10.402 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.947 -3.791 9.276 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.556 -3.895 10.981 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.927 -2.274 8.960 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.983 -0.302 9.968 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.180 -1.369 9.196 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.002 -1.365 10.967 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.917 -1.217 11.001 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.878 -2.302 12.034 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.619 -2.971 10.969 1.00 18.59 H new ATOM 147 N THR A 9 -9.378 -6.742 8.789 1.00 18.33 N ATOM 148 CA THR A 9 -10.345 -7.831 8.627 1.00 19.24 C ATOM 149 C THR A 9 -9.746 -9.215 8.414 1.00 19.48 C ATOM 150 O THR A 9 -10.442 -10.210 8.105 1.00 23.14 O ATOM 151 CB THR A 9 -11.432 -7.579 7.594 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.873 -7.382 6.316 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.291 -6.348 7.814 1.00 19.70 C ATOM 0 H THR A 9 -9.078 -6.387 7.881 1.00 18.33 H new ATOM 0 HA THR A 9 -10.815 -7.831 9.611 1.00 19.24 H new ATOM 0 HB THR A 9 -12.051 -8.471 7.688 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.589 -7.223 5.666 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.030 -6.272 7.016 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.801 -6.427 8.774 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.660 -5.459 7.810 1.00 19.70 H new ATOM 161 N GLY A 10 -8.400 -9.328 8.728 1.00 19.43 N ATOM 162 CA GLY A 10 -7.639 -10.528 8.744 1.00 18.74 C ATOM 163 C GLY A 10 -7.251 -11.106 7.418 1.00 17.62 C ATOM 164 O GLY A 10 -7.483 -12.287 7.140 1.00 19.74 O ATOM 0 H GLY A 10 -7.841 -8.513 8.981 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.728 -10.343 9.313 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.207 -11.282 9.289 1.00 18.74 H new ATOM 168 N LYS A 11 -6.583 -10.308 6.497 1.00 13.56 N ATOM 169 CA LYS A 11 -5.978 -10.709 5.257 1.00 11.91 C ATOM 170 C LYS A 11 -4.552 -10.205 5.175 1.00 10.18 C ATOM 171 O LYS A 11 -4.327 -9.064 5.593 1.00 9.10 O ATOM 172 CB LYS A 11 -6.858 -10.297 4.032 1.00 13.43 C ATOM 173 CG LYS A 11 -6.795 -11.236 2.782 1.00 16.69 C ATOM 174 CD LYS A 11 -5.589 -11.015 1.834 1.00 17.92 C ATOM 175 CE LYS A 11 -5.268 -12.084 0.795 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.397 -12.301 -0.099 1.00 21.93 N ATOM 0 H LYS A 11 -6.473 -9.307 6.659 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.925 -11.797 5.225 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.895 -10.236 4.362 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.563 -9.295 3.721 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.777 -12.270 3.128 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.713 -11.108 2.208 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -5.753 -10.077 1.303 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -4.702 -10.879 2.453 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -4.395 -11.783 0.217 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.012 -13.018 1.296 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.762 -13.266 0.031 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.148 -11.615 0.117 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.088 -12.177 -1.084 1.00 21.93 H new ATOM 190 N THR A 12 -3.577 -11.037 4.730 1.00 9.63 N ATOM 191 CA THR A 12 -2.215 -10.609 4.384 1.00 9.85 C ATOM 192 C THR A 12 -2.068 -10.744 2.893 1.00 11.66 C ATOM 193 O THR A 12 -2.062 -11.848 2.375 1.00 12.33 O ATOM 194 CB THR A 12 -1.165 -11.469 5.115 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.401 -11.519 6.511 1.00 10.91 O ATOM 196 CG2 THR A 12 0.266 -11.044 4.855 1.00 9.63 C ATOM 0 H THR A 12 -3.726 -12.038 4.603 1.00 9.63 H new ATOM 0 HA THR A 12 -2.052 -9.577 4.693 1.00 9.85 H new ATOM 0 HB THR A 12 -1.285 -12.467 4.693 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.024 -12.346 6.877 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.945 -11.697 5.404 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.478 -11.114 3.788 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.406 -10.015 5.186 1.00 9.63 H new ATOM 204 N ILE A 13 -1.950 -9.571 2.257 1.00 10.42 N ATOM 205 CA ILE A 13 -1.746 -9.549 0.848 1.00 11.84 C ATOM 206 C ILE A 13 -0.263 -9.629 0.600 1.00 10.55 C ATOM 207 O ILE A 13 0.502 -8.967 1.282 1.00 11.92 O ATOM 208 CB ILE A 13 -2.345 -8.340 0.220 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.709 -7.914 0.881 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.719 -8.642 -1.244 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.123 -6.528 0.392 1.00 16.46 C ATOM 0 H ILE A 13 -1.994 -8.656 2.706 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.248 -10.400 0.387 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.595 -7.557 0.335 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.483 -8.641 0.635 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.610 -7.910 1.966 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.157 -7.753 -1.698 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.824 -8.929 -1.796 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.441 -9.458 -1.274 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.068 -6.245 0.857 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.355 -5.803 0.661 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.242 -6.545 -0.691 1.00 16.46 H new ATOM 223 N THR A 14 0.198 -10.480 -0.269 1.00 9.39 N ATOM 224 CA THR A 14 1.640 -10.471 -0.629 1.00 9.63 C ATOM 225 C THR A 14 1.931 -9.853 -1.991 1.00 11.20 C ATOM 226 O THR A 14 1.491 -10.337 -3.030 1.00 11.63 O ATOM 227 CB THR A 14 2.213 -11.908 -0.660 1.00 10.38 C ATOM 228 OG1 THR A 14 2.097 -12.488 0.632 1.00 16.30 O ATOM 229 CG2 THR A 14 3.749 -11.885 -0.851 1.00 11.66 C ATOM 0 H THR A 14 -0.364 -11.184 -0.747 1.00 9.39 H new ATOM 0 HA THR A 14 2.110 -9.862 0.143 1.00 9.63 H new ATOM 0 HB THR A 14 1.682 -12.435 -1.453 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.943 -12.383 1.115 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.129 -12.907 -0.870 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.991 -11.391 -1.792 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.210 -11.342 -0.026 1.00 11.66 H new ATOM 237 N LEU A 15 2.826 -8.874 -2.084 1.00 8.29 N ATOM 238 CA LEU A 15 3.094 -8.135 -3.326 1.00 9.03 C ATOM 239 C LEU A 15 4.596 -8.213 -3.774 1.00 8.59 C ATOM 240 O LEU A 15 5.475 -8.437 -2.932 1.00 7.79 O ATOM 241 CB LEU A 15 2.723 -6.552 -3.151 1.00 11.08 C ATOM 242 CG LEU A 15 1.320 -6.341 -2.494 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.038 -4.840 -2.280 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.151 -7.113 -3.170 1.00 15.27 C ATOM 0 H LEU A 15 3.394 -8.564 -1.295 1.00 8.29 H new ATOM 0 HA LEU A 15 2.470 -8.608 -4.085 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.485 -6.068 -2.540 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.742 -6.067 -4.127 1.00 11.08 H new ATOM 0 HG LEU A 15 1.371 -6.810 -1.512 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.057 -4.716 -1.822 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.800 -4.416 -1.626 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.058 -4.326 -3.241 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.779 -6.901 -2.642 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.058 -6.796 -4.209 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.353 -8.184 -3.134 1.00 15.27 H new ATOM 256 N GLU A 16 4.882 -8.062 -5.048 1.00 11.04 N ATOM 257 CA GLU A 16 6.210 -8.046 -5.527 1.00 11.50 C ATOM 258 C GLU A 16 6.511 -6.691 -6.031 1.00 10.13 C ATOM 259 O GLU A 16 6.131 -6.343 -7.144 1.00 9.83 O ATOM 260 CB GLU A 16 6.328 -9.139 -6.550 1.00 17.22 C ATOM 261 CG GLU A 16 7.626 -9.302 -7.346 1.00 23.33 C ATOM 262 CD GLU A 16 8.909 -9.376 -6.509 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.088 -10.330 -5.726 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.723 -8.404 -6.602 1.00 28.90 O ATOM 0 H GLU A 16 4.176 -7.947 -5.775 1.00 11.04 H new ATOM 0 HA GLU A 16 6.953 -8.247 -4.756 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.139 -10.083 -6.039 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.521 -8.999 -7.269 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.552 -10.209 -7.947 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.713 -8.466 -8.040 1.00 23.33 H new ATOM 271 N VAL A 17 7.281 -5.857 -5.213 1.00 8.99 N ATOM 272 CA VAL A 17 7.583 -4.502 -5.479 1.00 8.85 C ATOM 273 C VAL A 17 9.070 -4.255 -5.469 1.00 8.04 C ATOM 274 O VAL A 17 9.868 -4.994 -4.880 1.00 8.99 O ATOM 275 CB VAL A 17 7.009 -3.503 -4.421 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.459 -3.791 -4.256 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.707 -3.768 -3.044 1.00 10.54 C ATOM 0 H VAL A 17 7.690 -6.186 -4.338 1.00 8.99 H new ATOM 0 HA VAL A 17 7.129 -4.327 -6.454 1.00 8.85 H new ATOM 0 HB VAL A 17 7.181 -2.475 -4.740 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.038 -3.105 -3.522 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.959 -3.650 -5.214 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.313 -4.817 -3.919 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.314 -3.077 -2.298 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.511 -4.793 -2.728 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.782 -3.619 -3.146 1.00 10.54 H new ATOM 287 N GLU A 18 9.597 -3.228 -6.187 1.00 7.29 N ATOM 288 CA GLU A 18 10.927 -2.727 -6.025 1.00 7.08 C ATOM 289 C GLU A 18 10.905 -1.379 -5.269 1.00 6.45 C ATOM 290 O GLU A 18 9.856 -0.687 -5.399 1.00 5.28 O ATOM 291 CB GLU A 18 11.681 -2.440 -7.340 1.00 10.28 C ATOM 292 CG GLU A 18 11.829 -3.669 -8.255 1.00 12.65 C ATOM 293 CD GLU A 18 12.455 -4.869 -7.561 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.674 -4.810 -7.277 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.793 -5.887 -7.220 1.00 18.17 O ATOM 0 H GLU A 18 9.068 -2.734 -6.906 1.00 7.29 H new ATOM 0 HA GLU A 18 11.440 -3.525 -5.488 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.156 -1.655 -7.884 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.673 -2.055 -7.102 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.847 -3.950 -8.634 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.439 -3.399 -9.117 1.00 12.65 H new ATOM 302 N PRO A 19 11.901 -0.995 -4.453 1.00 7.24 N ATOM 303 CA PRO A 19 12.114 0.324 -3.856 1.00 7.07 C ATOM 304 C PRO A 19 11.588 1.466 -4.641 1.00 6.65 C ATOM 305 O PRO A 19 11.014 2.418 -4.114 1.00 6.37 O ATOM 306 CB PRO A 19 13.589 0.419 -3.405 1.00 7.61 C ATOM 307 CG PRO A 19 13.986 -1.065 -3.218 1.00 8.16 C ATOM 308 CD PRO A 19 13.098 -1.851 -4.240 1.00 7.49 C ATOM 0 HA PRO A 19 11.489 0.419 -2.968 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.210 0.913 -4.153 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.693 0.985 -2.480 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.047 -1.218 -3.417 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.802 -1.398 -2.197 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.631 -2.022 -5.175 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.818 -2.829 -3.848 1.00 7.49 H new ATOM 316 N SER A 20 11.992 1.495 -5.914 1.00 6.80 N ATOM 317 CA SER A 20 11.679 2.459 -6.899 1.00 6.28 C ATOM 318 C SER A 20 10.211 2.489 -7.345 1.00 8.45 C ATOM 319 O SER A 20 9.826 3.403 -8.079 1.00 7.26 O ATOM 320 CB SER A 20 12.538 2.465 -8.182 1.00 8.57 C ATOM 321 OG SER A 20 13.864 2.762 -7.733 1.00 11.13 O ATOM 0 H SER A 20 12.600 0.765 -6.285 1.00 6.80 H new ATOM 0 HA SER A 20 11.922 3.352 -6.323 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.499 1.501 -8.689 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.184 3.213 -8.892 1.00 8.57 H new ATOM 0 HG SER A 20 14.473 2.781 -8.501 1.00 11.13 H new ATOM 327 N ASP A 21 9.369 1.464 -7.064 1.00 7.50 N ATOM 328 CA ASP A 21 7.961 1.528 -7.294 1.00 7.70 C ATOM 329 C ASP A 21 7.300 2.636 -6.507 1.00 7.08 C ATOM 330 O ASP A 21 7.740 3.065 -5.445 1.00 8.11 O ATOM 331 CB ASP A 21 7.279 0.187 -6.935 1.00 11.00 C ATOM 332 CG ASP A 21 7.508 -0.885 -7.968 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.548 -0.534 -9.173 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.570 -2.104 -7.608 1.00 14.36 O ATOM 0 H ASP A 21 9.681 0.577 -6.669 1.00 7.50 H new ATOM 0 HA ASP A 21 7.836 1.736 -8.357 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.654 -0.158 -5.972 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.207 0.350 -6.820 1.00 11.00 H new ATOM 339 N THR A 22 6.211 3.159 -7.043 1.00 5.37 N ATOM 340 CA THR A 22 5.345 4.196 -6.441 1.00 6.01 C ATOM 341 C THR A 22 4.233 3.582 -5.671 1.00 8.01 C ATOM 342 O THR A 22 3.784 2.459 -5.947 1.00 8.11 O ATOM 343 CB THR A 22 4.874 5.323 -7.415 1.00 8.92 C ATOM 344 OG1 THR A 22 4.158 4.757 -8.535 1.00 10.22 O ATOM 345 CG2 THR A 22 6.102 6.068 -7.979 1.00 9.65 C ATOM 0 H THR A 22 5.876 2.865 -7.961 1.00 5.37 H new ATOM 0 HA THR A 22 5.982 4.735 -5.739 1.00 6.01 H new ATOM 0 HB THR A 22 4.227 6.001 -6.859 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.868 5.476 -9.135 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.771 6.854 -8.658 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.667 6.512 -7.159 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.737 5.366 -8.519 1.00 9.65 H new ATOM 353 N ILE A 23 3.665 4.376 -4.711 1.00 8.32 N ATOM 354 CA ILE A 23 2.508 3.917 -3.926 1.00 9.92 C ATOM 355 C ILE A 23 1.274 3.704 -4.826 1.00 10.01 C ATOM 356 O ILE A 23 0.478 2.788 -4.611 1.00 8.71 O ATOM 357 CB ILE A 23 2.297 4.916 -2.823 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.425 4.966 -1.780 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.929 4.547 -2.145 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.859 3.576 -1.170 1.00 12.30 C ATOM 0 H ILE A 23 3.991 5.314 -4.477 1.00 8.32 H new ATOM 0 HA ILE A 23 2.688 2.939 -3.479 1.00 9.92 H new ATOM 0 HB ILE A 23 2.293 5.916 -3.257 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.299 5.428 -2.239 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.111 5.617 -0.964 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.726 5.245 -1.333 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.129 4.607 -2.883 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.981 3.533 -1.748 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.660 3.730 -0.447 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.006 3.114 -0.673 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.211 2.923 -1.968 1.00 12.30 H new ATOM 372 N GLU A 24 1.138 4.452 -5.912 1.00 9.54 N ATOM 373 CA GLU A 24 0.145 4.253 -6.878 1.00 11.81 C ATOM 374 C GLU A 24 0.208 2.859 -7.560 1.00 11.14 C ATOM 375 O GLU A 24 -0.828 2.196 -7.754 1.00 10.62 O ATOM 376 CB GLU A 24 0.379 5.367 -7.882 1.00 19.24 C ATOM 377 CG GLU A 24 -0.792 5.537 -8.902 1.00 27.76 C ATOM 378 CD GLU A 24 -0.359 6.403 -10.060 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.613 5.996 -10.742 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.998 7.431 -10.427 1.00 34.80 O ATOM 0 H GLU A 24 1.756 5.236 -6.123 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.847 4.276 -6.428 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.524 6.305 -7.346 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.301 5.167 -8.428 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.108 4.560 -9.268 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.653 5.986 -8.406 1.00 27.76 H new ATOM 387 N ASN A 25 1.425 2.394 -7.923 1.00 9.43 N ATOM 388 CA ASN A 25 1.564 1.077 -8.477 1.00 10.96 C ATOM 389 C ASN A 25 1.220 -0.034 -7.462 1.00 9.68 C ATOM 390 O ASN A 25 0.592 -1.025 -7.830 1.00 9.33 O ATOM 391 CB ASN A 25 3.049 0.886 -8.838 1.00 16.78 C ATOM 392 CG ASN A 25 3.123 -0.052 -10.011 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.189 -1.291 -9.824 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.197 0.609 -11.245 1.00 24.70 N ATOM 0 H ASN A 25 2.295 2.919 -7.835 1.00 9.43 H new ATOM 0 HA ASN A 25 0.887 1.000 -9.327 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.508 1.843 -9.086 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.599 0.479 -7.989 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.316 0.073 -12.104 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.132 1.626 -11.283 1.00 24.70 H new ATOM 401 N VAL A 26 1.501 0.172 -6.174 1.00 6.52 N ATOM 402 CA VAL A 26 1.117 -0.667 -5.030 1.00 5.53 C ATOM 403 C VAL A 26 -0.356 -0.776 -4.813 1.00 4.42 C ATOM 404 O VAL A 26 -0.815 -1.912 -4.555 1.00 3.40 O ATOM 405 CB VAL A 26 1.854 -0.202 -3.750 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.437 -1.096 -2.564 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.398 -0.266 -3.847 1.00 8.12 C ATOM 0 H VAL A 26 2.041 0.986 -5.879 1.00 6.52 H new ATOM 0 HA VAL A 26 1.434 -1.681 -5.276 1.00 5.53 H new ATOM 0 HB VAL A 26 1.570 0.841 -3.614 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.955 -0.770 -1.662 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.360 -1.019 -2.412 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.700 -2.132 -2.779 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.836 0.076 -2.909 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.708 -1.293 -4.039 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.738 0.374 -4.661 1.00 8.12 H new ATOM 417 N LYS A 27 -1.121 0.319 -4.995 1.00 2.64 N ATOM 418 CA LYS A 27 -2.552 0.167 -4.903 1.00 4.14 C ATOM 419 C LYS A 27 -3.147 -0.520 -6.141 1.00 5.58 C ATOM 420 O LYS A 27 -4.157 -1.209 -6.083 1.00 4.11 O ATOM 421 CB LYS A 27 -3.272 1.498 -4.723 1.00 3.97 C ATOM 422 CG LYS A 27 -2.794 2.338 -3.567 1.00 7.45 C ATOM 423 CD LYS A 27 -3.580 3.624 -3.419 1.00 9.02 C ATOM 424 CE LYS A 27 -3.347 4.400 -2.113 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.735 5.866 -2.299 1.00 15.47 N ATOM 0 H LYS A 27 -0.780 1.259 -5.195 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.707 -0.456 -4.022 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.165 2.077 -5.640 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.336 1.302 -4.592 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.872 1.760 -2.646 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.739 2.575 -3.706 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.335 4.277 -4.257 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.642 3.390 -3.497 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.936 3.959 -1.308 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.300 4.327 -1.819 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.127 6.464 -1.704 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.614 6.133 -3.297 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.729 6.000 -2.023 1.00 15.47 H new ATOM 439 N ALA A 28 -2.470 -0.373 -7.298 1.00 6.61 N ATOM 440 CA ALA A 28 -2.872 -1.038 -8.570 1.00 7.74 C ATOM 441 C ALA A 28 -2.502 -2.520 -8.450 1.00 9.17 C ATOM 442 O ALA A 28 -3.228 -3.320 -8.988 1.00 11.45 O ATOM 443 CB ALA A 28 -2.185 -0.272 -9.706 1.00 7.68 C ATOM 0 H ALA A 28 -1.634 0.204 -7.385 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.941 -1.014 -8.782 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.450 -0.724 -10.662 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.511 0.768 -9.693 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.104 -0.315 -9.572 1.00 7.68 H new ATOM 449 N LYS A 29 -1.437 -2.894 -7.683 1.00 8.96 N ATOM 450 CA LYS A 29 -1.237 -4.300 -7.296 1.00 7.90 C ATOM 451 C LYS A 29 -2.298 -4.902 -6.395 1.00 6.92 C ATOM 452 O LYS A 29 -2.786 -6.003 -6.517 1.00 6.87 O ATOM 453 CB LYS A 29 0.126 -4.484 -6.601 1.00 10.28 C ATOM 454 CG LYS A 29 1.240 -4.221 -7.613 1.00 14.94 C ATOM 455 CD LYS A 29 2.584 -4.269 -6.982 1.00 19.69 C ATOM 456 CE LYS A 29 3.716 -3.851 -7.899 1.00 22.63 C ATOM 457 NZ LYS A 29 4.274 -4.988 -8.629 1.00 24.98 N ATOM 0 H LYS A 29 -0.727 -2.251 -7.334 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.296 -4.833 -8.245 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.214 -3.799 -5.758 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.211 -5.494 -6.201 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.187 -4.961 -8.412 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.090 -3.244 -8.073 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.584 -3.622 -6.105 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.772 -5.283 -6.630 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.353 -3.107 -8.608 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.502 -3.375 -7.312 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.871 -4.642 -9.407 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.848 -5.567 -7.983 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.500 -5.565 -9.016 1.00 24.98 H new ATOM 471 N ILE A 30 -2.738 -4.158 -5.309 1.00 4.57 N ATOM 472 CA ILE A 30 -3.810 -4.609 -4.457 1.00 5.58 C ATOM 473 C ILE A 30 -5.065 -4.753 -5.225 1.00 7.26 C ATOM 474 O ILE A 30 -5.841 -5.711 -5.112 1.00 9.46 O ATOM 475 CB ILE A 30 -3.873 -3.746 -3.212 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.462 -3.825 -2.544 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.069 -4.172 -2.253 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.200 -2.808 -1.430 1.00 2.00 C ATOM 0 H ILE A 30 -2.342 -3.257 -5.042 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.621 -5.616 -4.086 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.098 -2.708 -3.456 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.329 -4.827 -2.136 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.706 -3.693 -3.318 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.077 -3.528 -1.374 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.015 -4.072 -2.785 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.935 -5.208 -1.943 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.194 -2.951 -1.036 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.293 -1.798 -1.830 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.926 -2.950 -0.630 1.00 2.00 H new ATOM 490 N GLN A 31 -5.358 -3.793 -6.132 1.00 7.06 N ATOM 491 CA GLN A 31 -6.458 -3.945 -7.087 1.00 8.67 C ATOM 492 C GLN A 31 -6.351 -5.136 -8.031 1.00 10.90 C ATOM 493 O GLN A 31 -7.320 -5.819 -8.417 1.00 9.63 O ATOM 494 CB GLN A 31 -6.590 -2.704 -8.032 1.00 9.12 C ATOM 495 CG GLN A 31 -8.016 -2.554 -8.677 1.00 10.76 C ATOM 496 CD GLN A 31 -8.404 -3.413 -9.862 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.585 -3.739 -10.052 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.398 -3.753 -10.723 1.00 14.76 N ATOM 0 H GLN A 31 -4.847 -2.914 -6.215 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.313 -4.078 -6.424 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.359 -1.801 -7.467 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.847 -2.782 -8.826 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.748 -2.736 -7.891 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.127 -1.513 -8.981 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.440 -3.463 -10.527 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.606 -4.296 -11.561 1.00 14.76 H new ATOM 507 N ASP A 32 -5.111 -5.494 -8.397 1.00 10.93 N ATOM 508 CA ASP A 32 -4.926 -6.714 -9.243 1.00 14.01 C ATOM 509 C ASP A 32 -5.196 -8.003 -8.451 1.00 14.04 C ATOM 510 O ASP A 32 -5.842 -8.928 -8.965 1.00 13.39 O ATOM 511 CB ASP A 32 -3.459 -6.688 -9.775 1.00 18.01 C ATOM 512 CG ASP A 32 -3.239 -7.683 -10.925 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.014 -7.729 -11.892 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.270 -8.465 -10.768 1.00 26.29 O ATOM 0 H ASP A 32 -4.256 -4.998 -8.145 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.639 -6.707 -10.067 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.216 -5.682 -10.117 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.775 -6.921 -8.959 1.00 18.01 H new ATOM 519 N LYS A 33 -4.772 -8.067 -7.165 1.00 14.22 N ATOM 520 CA LYS A 33 -4.861 -9.210 -6.207 1.00 14.00 C ATOM 521 C LYS A 33 -6.297 -9.404 -5.720 1.00 12.37 C ATOM 522 O LYS A 33 -6.836 -10.497 -5.755 1.00 12.17 O ATOM 523 CB LYS A 33 -4.003 -9.056 -4.943 1.00 18.62 C ATOM 524 CG LYS A 33 -2.502 -9.065 -5.233 1.00 24.00 C ATOM 525 CD LYS A 33 -1.896 -10.510 -5.463 1.00 27.61 C ATOM 526 CE LYS A 33 -0.377 -10.454 -5.765 1.00 27.64 C ATOM 527 NZ LYS A 33 0.183 -11.836 -5.707 1.00 30.06 N ATOM 0 H LYS A 33 -4.323 -7.260 -6.731 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.492 -10.059 -6.782 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.265 -8.123 -4.444 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.238 -9.864 -4.251 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.310 -8.457 -6.117 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.979 -8.592 -4.402 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.069 -11.122 -4.578 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.414 -10.994 -6.291 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.205 -10.020 -6.750 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.127 -9.813 -5.041 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.203 -11.806 -5.909 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.029 -12.233 -4.758 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.292 -12.433 -6.413 1.00 30.06 H new ATOM 541 N GLU A 34 -6.855 -8.297 -5.282 1.00 10.11 N ATOM 542 CA GLU A 34 -8.011 -8.284 -4.375 1.00 10.07 C ATOM 543 C GLU A 34 -9.164 -7.534 -4.949 1.00 9.32 C ATOM 544 O GLU A 34 -10.234 -7.582 -4.410 1.00 11.61 O ATOM 545 CB GLU A 34 -7.724 -7.540 -3.033 1.00 14.77 C ATOM 546 CG GLU A 34 -6.618 -8.220 -2.145 1.00 18.75 C ATOM 547 CD GLU A 34 -6.945 -9.628 -1.773 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.694 -9.860 -0.811 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.358 -10.595 -2.381 1.00 25.19 O ATOM 0 H GLU A 34 -6.526 -7.367 -5.540 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.225 -9.341 -4.220 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.418 -6.518 -3.255 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.649 -7.479 -2.459 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.670 -8.204 -2.682 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.480 -7.634 -1.236 1.00 18.75 H new ATOM 556 N GLY A 35 -8.954 -6.750 -6.037 1.00 7.22 N ATOM 557 CA GLY A 35 -10.014 -6.070 -6.728 1.00 6.29 C ATOM 558 C GLY A 35 -10.586 -4.819 -6.154 1.00 6.93 C ATOM 559 O GLY A 35 -11.573 -4.251 -6.629 1.00 7.41 O ATOM 0 H GLY A 35 -8.031 -6.589 -6.440 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.651 -5.833 -7.728 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.834 -6.779 -6.845 1.00 6.29 H new ATOM 563 N ILE A 36 -9.876 -4.263 -5.138 1.00 5.86 N ATOM 564 CA ILE A 36 -10.333 -3.120 -4.364 1.00 6.07 C ATOM 565 C ILE A 36 -10.083 -1.821 -5.170 1.00 6.36 C ATOM 566 O ILE A 36 -8.975 -1.586 -5.577 1.00 6.18 O ATOM 567 CB ILE A 36 -9.688 -3.098 -3.029 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.710 -4.449 -2.295 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.452 -2.073 -2.226 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.170 -4.224 -0.893 1.00 9.49 C ATOM 0 H ILE A 36 -8.964 -4.612 -4.845 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.405 -3.199 -4.185 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.631 -2.861 -3.150 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.725 -4.845 -2.255 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.102 -5.182 -2.825 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.027 -2.005 -1.225 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.383 -1.102 -2.716 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.498 -2.371 -2.157 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.173 -5.167 -0.346 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.151 -3.843 -0.953 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.798 -3.501 -0.373 1.00 9.49 H new ATOM 582 N PRO A 37 -11.047 -0.901 -5.481 1.00 8.65 N ATOM 583 CA PRO A 37 -10.640 0.260 -6.281 1.00 9.18 C ATOM 584 C PRO A 37 -9.576 1.199 -5.641 1.00 9.85 C ATOM 585 O PRO A 37 -9.695 1.379 -4.460 1.00 8.51 O ATOM 586 CB PRO A 37 -11.985 0.944 -6.511 1.00 11.42 C ATOM 587 CG PRO A 37 -12.993 -0.165 -6.538 1.00 9.27 C ATOM 588 CD PRO A 37 -12.502 -1.177 -5.473 1.00 8.33 C ATOM 0 HA PRO A 37 -10.107 -0.032 -7.186 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.205 1.656 -5.716 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.988 1.501 -7.448 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.992 0.203 -6.302 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.048 -0.625 -7.525 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.951 -1.000 -4.496 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.729 -2.208 -5.746 1.00 8.33 H new ATOM 596 N PRO A 38 -8.576 1.836 -6.284 1.00 8.71 N ATOM 597 CA PRO A 38 -7.535 2.662 -5.674 1.00 9.08 C ATOM 598 C PRO A 38 -8.146 3.880 -5.161 1.00 9.28 C ATOM 599 O PRO A 38 -7.417 4.522 -4.422 1.00 6.50 O ATOM 600 CB PRO A 38 -6.491 2.825 -6.739 1.00 10.31 C ATOM 601 CG PRO A 38 -7.215 2.614 -8.072 1.00 10.81 C ATOM 602 CD PRO A 38 -8.400 1.731 -7.703 1.00 12.00 C ATOM 0 HA PRO A 38 -7.044 2.233 -4.801 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.038 3.815 -6.693 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.687 2.100 -6.612 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.540 3.560 -8.505 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.570 2.132 -8.806 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.299 2.053 -8.228 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.215 0.697 -7.993 1.00 12.00 H new ATOM 610 N ASP A 39 -9.407 4.158 -5.369 1.00 11.20 N ATOM 611 CA ASP A 39 -10.129 5.254 -4.825 1.00 14.96 C ATOM 612 C ASP A 39 -10.615 5.023 -3.345 1.00 13.99 C ATOM 613 O ASP A 39 -10.930 5.921 -2.612 1.00 13.75 O ATOM 614 CB ASP A 39 -11.336 5.686 -5.681 1.00 24.16 C ATOM 615 CG ASP A 39 -10.942 6.166 -7.044 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.307 7.230 -7.163 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.366 5.467 -8.031 1.00 34.22 O ATOM 0 H ASP A 39 -9.989 3.574 -5.969 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.393 6.058 -4.827 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -12.023 4.846 -5.782 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.876 6.479 -5.164 1.00 24.16 H new ATOM 622 N GLN A 40 -10.613 3.754 -2.931 1.00 11.60 N ATOM 623 CA GLN A 40 -11.035 3.371 -1.590 1.00 10.76 C ATOM 624 C GLN A 40 -9.843 3.031 -0.726 1.00 8.01 C ATOM 625 O GLN A 40 -9.993 2.883 0.501 1.00 8.96 O ATOM 626 CB GLN A 40 -11.896 2.075 -1.719 1.00 11.14 C ATOM 627 CG GLN A 40 -13.297 2.366 -2.316 1.00 14.85 C ATOM 628 CD GLN A 40 -14.031 1.047 -2.701 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.575 0.999 -3.815 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.937 -0.076 -1.899 1.00 18.16 N ATOM 0 H GLN A 40 -10.320 2.971 -3.515 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.585 4.198 -1.140 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.375 1.355 -2.350 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.009 1.615 -0.737 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.895 2.920 -1.593 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.195 2.999 -3.197 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.486 -0.015 -0.986 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.319 -0.966 -2.220 1.00 18.16 H new ATOM 639 N GLN A 41 -8.624 2.787 -1.336 1.00 6.52 N ATOM 640 CA GLN A 41 -7.470 2.307 -0.627 1.00 3.87 C ATOM 641 C GLN A 41 -6.681 3.409 -0.009 1.00 4.79 C ATOM 642 O GLN A 41 -6.353 4.381 -0.689 1.00 6.34 O ATOM 643 CB GLN A 41 -6.505 1.537 -1.458 1.00 4.20 C ATOM 644 CG GLN A 41 -7.074 0.249 -2.091 1.00 3.20 C ATOM 645 CD GLN A 41 -5.968 -0.449 -2.825 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.846 -0.502 -2.381 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.332 -1.045 -4.005 1.00 7.13 N ATOM 0 H GLN A 41 -8.461 2.931 -2.332 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.912 1.651 0.123 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.137 2.184 -2.255 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.647 1.272 -0.840 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.487 -0.402 -1.320 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.889 0.490 -2.774 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.293 -0.972 -4.338 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.642 -1.562 -4.550 1.00 7.13 H new ATOM 656 N ARG A 42 -6.243 3.240 1.281 1.00 5.73 N ATOM 657 CA ARG A 42 -5.329 4.115 1.990 1.00 6.97 C ATOM 658 C ARG A 42 -4.318 3.235 2.700 1.00 7.15 C ATOM 659 O ARG A 42 -4.690 2.430 3.530 1.00 7.33 O ATOM 660 CB ARG A 42 -6.027 4.996 3.001 1.00 13.23 C ATOM 661 CG ARG A 42 -6.982 6.095 2.477 1.00 21.27 C ATOM 662 CD ARG A 42 -7.519 6.864 3.687 1.00 26.14 C ATOM 663 NE ARG A 42 -7.870 8.263 3.351 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.539 9.064 4.182 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.208 8.617 5.219 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.566 10.370 3.857 1.00 36.39 N ATOM 0 H ARG A 42 -6.546 2.451 1.852 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.856 4.783 1.270 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.597 4.350 3.668 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.261 5.481 3.605 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.455 6.768 1.800 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.802 5.651 1.912 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.400 6.354 4.077 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.771 6.859 4.479 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.587 8.631 2.443 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.232 7.617 5.418 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.704 9.270 5.826 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.091 10.696 3.015 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.061 11.034 4.452 1.00 36.39 H new ATOM 680 N LEU A 43 -3.035 3.511 2.517 1.00 4.65 N ATOM 681 CA LEU A 43 -1.925 2.778 3.152 1.00 3.51 C ATOM 682 C LEU A 43 -1.201 3.564 4.178 1.00 5.56 C ATOM 683 O LEU A 43 -0.914 4.740 4.044 1.00 4.19 O ATOM 684 CB LEU A 43 -0.902 2.420 2.063 1.00 3.74 C ATOM 685 CG LEU A 43 -1.448 1.469 0.951 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.643 1.556 -0.304 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.391 -0.016 1.537 1.00 6.41 C ATOM 0 H LEU A 43 -2.719 4.267 1.910 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.364 1.908 3.641 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.550 3.340 1.596 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.038 1.950 2.534 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.466 1.758 0.688 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.058 0.878 -1.050 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.672 2.577 -0.685 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.389 1.276 -0.094 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.765 -0.716 0.790 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.361 -0.269 1.788 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.008 -0.077 2.433 1.00 6.41 H new ATOM 699 N ILE A 44 -0.990 2.944 5.357 1.00 4.58 N ATOM 700 CA ILE A 44 -0.325 3.389 6.575 1.00 5.55 C ATOM 701 C ILE A 44 0.993 2.675 6.791 1.00 5.46 C ATOM 702 O ILE A 44 1.073 1.428 6.652 1.00 6.04 O ATOM 703 CB ILE A 44 -1.222 3.177 7.790 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.697 3.670 7.594 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.620 3.898 9.038 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.838 5.210 7.449 1.00 13.90 C ATOM 0 H ILE A 44 -1.333 1.992 5.481 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.123 4.453 6.455 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.260 2.097 7.935 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.113 3.193 6.707 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.295 3.340 8.443 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.270 3.739 9.899 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.369 3.493 9.250 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.539 4.966 8.837 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.889 5.468 7.317 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.454 5.697 8.346 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.270 5.547 6.582 1.00 13.90 H new ATOM 718 N PHE A 45 2.159 3.385 7.089 1.00 6.75 N ATOM 719 CA PHE A 45 3.423 2.765 7.476 1.00 4.70 C ATOM 720 C PHE A 45 4.274 3.742 8.354 1.00 6.34 C ATOM 721 O PHE A 45 4.472 4.844 7.958 1.00 5.45 O ATOM 722 CB PHE A 45 4.264 2.331 6.287 1.00 5.51 C ATOM 723 CG PHE A 45 5.453 1.446 6.668 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.379 0.055 7.041 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.746 2.026 6.576 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.596 -0.568 7.496 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.893 1.366 6.976 1.00 6.64 C ATOM 728 CZ PHE A 45 7.835 0.058 7.376 1.00 6.84 C ATOM 0 H PHE A 45 2.206 4.403 7.055 1.00 6.75 H new ATOM 0 HA PHE A 45 3.153 1.874 8.044 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.631 1.791 5.583 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.632 3.217 5.770 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.452 -0.496 6.982 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.837 3.025 6.177 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.546 -1.550 7.943 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.840 1.885 6.973 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.742 -0.484 7.597 1.00 6.84 H new ATOM 738 N ALA A 46 4.855 3.240 9.481 1.00 6.53 N ATOM 739 CA ALA A 46 5.631 3.953 10.473 1.00 7.15 C ATOM 740 C ALA A 46 5.039 5.210 11.098 1.00 9.00 C ATOM 741 O ALA A 46 5.745 6.209 11.262 1.00 11.15 O ATOM 742 CB ALA A 46 6.984 4.303 9.823 1.00 8.99 C ATOM 0 H ALA A 46 4.772 2.250 9.714 1.00 6.53 H new ATOM 0 HA ALA A 46 5.688 3.272 11.322 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.603 4.844 10.539 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.492 3.386 9.524 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.815 4.927 8.945 1.00 8.99 H new ATOM 748 N GLY A 47 3.751 5.164 11.402 1.00 9.35 N ATOM 749 CA GLY A 47 2.985 6.223 11.889 1.00 11.68 C ATOM 750 C GLY A 47 2.686 7.223 10.805 1.00 11.14 C ATOM 751 O GLY A 47 2.184 8.293 11.128 1.00 13.93 O ATOM 0 H GLY A 47 3.206 4.309 11.295 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.052 5.840 12.302 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.516 6.714 12.704 1.00 11.68 H new ATOM 755 N LYS A 48 2.956 6.919 9.565 1.00 10.47 N ATOM 756 CA LYS A 48 2.613 7.816 8.514 1.00 8.82 C ATOM 757 C LYS A 48 1.616 7.216 7.519 1.00 7.68 C ATOM 758 O LYS A 48 1.640 6.020 7.227 1.00 6.47 O ATOM 759 CB LYS A 48 3.845 8.153 7.670 1.00 9.74 C ATOM 760 CG LYS A 48 4.976 8.810 8.457 1.00 14.14 C ATOM 761 CD LYS A 48 6.302 9.086 7.689 1.00 16.32 C ATOM 762 CE LYS A 48 7.353 10.109 8.191 1.00 20.04 C ATOM 763 NZ LYS A 48 6.789 11.441 8.552 1.00 23.92 N ATOM 0 H LYS A 48 3.412 6.057 9.265 1.00 10.47 H new ATOM 0 HA LYS A 48 2.186 8.684 9.015 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.219 7.238 7.211 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.547 8.818 6.859 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.609 9.758 8.851 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.206 8.176 9.313 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.816 8.129 7.598 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.022 9.394 6.682 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.860 9.694 9.062 1.00 20.04 H new ATOM 0 HE3 LYS A 48 8.109 10.245 7.417 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.554 12.066 8.877 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.330 11.861 7.719 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.089 11.327 9.312 1.00 23.92 H new ATOM 777 N GLN A 49 0.752 8.046 6.935 1.00 8.89 N ATOM 778 CA GLN A 49 -0.125 7.742 5.802 1.00 7.18 C ATOM 779 C GLN A 49 0.620 7.984 4.447 1.00 8.23 C ATOM 780 O GLN A 49 1.132 9.098 4.185 1.00 9.70 O ATOM 781 CB GLN A 49 -1.410 8.627 5.719 1.00 11.67 C ATOM 782 CG GLN A 49 -2.231 8.316 4.448 1.00 15.82 C ATOM 783 CD GLN A 49 -3.625 8.871 4.628 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.381 8.726 5.583 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.125 9.517 3.552 1.00 20.67 N ATOM 0 H GLN A 49 0.638 9.006 7.259 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.408 6.702 5.965 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.027 8.459 6.602 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.129 9.680 5.723 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.757 8.760 3.573 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.271 7.240 4.277 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.541 9.666 2.729 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.087 9.856 3.562 1.00 20.67 H new ATOM 794 N LEU A 50 0.770 6.992 3.563 1.00 6.51 N ATOM 795 CA LEU A 50 1.605 7.078 2.308 1.00 7.41 C ATOM 796 C LEU A 50 0.755 7.777 1.177 1.00 8.27 C ATOM 797 O LEU A 50 -0.478 7.767 1.088 1.00 8.34 O ATOM 798 CB LEU A 50 2.152 5.743 1.844 1.00 7.13 C ATOM 799 CG LEU A 50 2.682 4.821 3.012 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.975 3.476 2.430 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.848 5.428 3.730 1.00 9.11 C ATOM 0 H LEU A 50 0.319 6.085 3.679 1.00 6.51 H new ATOM 0 HA LEU A 50 2.487 7.675 2.539 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.370 5.211 1.302 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.964 5.921 1.139 1.00 7.13 H new ATOM 0 HG LEU A 50 1.921 4.715 3.785 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.344 2.813 3.213 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.064 3.059 2.001 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.731 3.574 1.651 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.176 4.757 4.524 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.666 5.586 3.027 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.552 6.384 4.162 1.00 9.11 H new ATOM 813 N GLU A 51 1.484 8.426 0.280 1.00 9.43 N ATOM 814 CA GLU A 51 0.918 9.201 -0.799 1.00 11.90 C ATOM 815 C GLU A 51 1.340 8.584 -2.171 1.00 11.49 C ATOM 816 O GLU A 51 2.503 8.180 -2.339 1.00 9.88 O ATOM 817 CB GLU A 51 1.352 10.641 -0.846 1.00 16.56 C ATOM 818 CG GLU A 51 1.146 11.405 0.405 1.00 26.06 C ATOM 819 CD GLU A 51 1.629 12.784 0.355 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.994 13.527 -0.411 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.639 13.186 1.047 1.00 32.13 O ATOM 0 H GLU A 51 2.504 8.424 0.288 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.156 9.172 -0.616 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.411 10.676 -1.104 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.812 11.140 -1.650 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.082 11.414 0.640 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.649 10.886 1.221 1.00 26.06 H new ATOM 828 N ASP A 52 0.437 8.586 -3.208 1.00 12.71 N ATOM 829 CA ASP A 52 0.569 7.785 -4.422 1.00 16.56 C ATOM 830 C ASP A 52 1.796 8.062 -5.249 1.00 15.83 C ATOM 831 O ASP A 52 2.485 7.163 -5.711 1.00 17.21 O ATOM 832 CB ASP A 52 -0.678 8.045 -5.229 1.00 21.05 C ATOM 833 CG ASP A 52 -1.912 7.592 -4.448 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.400 8.355 -3.571 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.316 6.366 -4.539 1.00 25.82 O ATOM 0 H ASP A 52 -0.406 9.161 -3.199 1.00 12.71 H new ATOM 0 HA ASP A 52 0.687 6.741 -4.130 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.755 9.107 -5.462 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.624 7.513 -6.179 1.00 21.05 H new ATOM 840 N GLY A 53 2.141 9.340 -5.411 1.00 15.00 N ATOM 841 CA GLY A 53 3.324 9.579 -6.294 1.00 11.77 C ATOM 842 C GLY A 53 4.727 9.310 -5.767 1.00 11.10 C ATOM 843 O GLY A 53 5.699 9.268 -6.541 1.00 11.25 O ATOM 0 H GLY A 53 1.688 10.157 -5.001 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.190 8.971 -7.189 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.289 10.622 -6.609 1.00 11.77 H new ATOM 847 N ARG A 54 4.816 9.116 -4.415 1.00 8.53 N ATOM 848 CA ARG A 54 6.052 8.868 -3.691 1.00 9.05 C ATOM 849 C ARG A 54 6.408 7.454 -3.790 1.00 8.96 C ATOM 850 O ARG A 54 5.591 6.553 -4.008 1.00 11.60 O ATOM 851 CB ARG A 54 6.004 9.391 -2.271 1.00 7.97 C ATOM 852 CG ARG A 54 5.612 10.870 -2.188 1.00 9.62 C ATOM 853 CD ARG A 54 6.574 11.774 -2.849 1.00 12.20 C ATOM 854 NE ARG A 54 5.916 13.185 -2.696 1.00 18.23 N ATOM 855 CZ ARG A 54 6.674 14.290 -2.652 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.975 14.368 -2.811 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.973 15.453 -2.594 1.00 23.38 N ATOM 0 H ARG A 54 3.997 9.133 -3.807 1.00 8.53 H new ATOM 0 HA ARG A 54 6.856 9.436 -4.159 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.291 8.800 -1.696 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.980 9.253 -1.806 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.630 11.003 -2.642 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.520 11.155 -1.140 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.554 11.735 -2.373 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.718 11.510 -3.897 1.00 12.20 H new ATOM 0 HE ARG A 54 4.901 13.265 -2.629 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.518 13.524 -2.991 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.442 15.273 -2.755 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.953 15.434 -2.587 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.467 16.345 -2.558 1.00 23.38 H new ATOM 871 N THR A 55 7.722 7.171 -3.685 1.00 9.05 N ATOM 872 CA THR A 55 8.329 5.895 -3.792 1.00 9.03 C ATOM 873 C THR A 55 8.355 5.129 -2.480 1.00 8.15 C ATOM 874 O THR A 55 8.296 5.710 -1.433 1.00 5.91 O ATOM 875 CB THR A 55 9.618 5.673 -4.634 1.00 11.15 C ATOM 876 OG1 THR A 55 10.803 6.294 -4.124 1.00 11.95 O ATOM 877 CG2 THR A 55 9.506 6.162 -6.090 1.00 11.71 C ATOM 0 H THR A 55 8.408 7.905 -3.510 1.00 9.05 H new ATOM 0 HA THR A 55 7.607 5.456 -4.480 1.00 9.03 H new ATOM 0 HB THR A 55 9.707 4.588 -4.576 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.637 7.250 -3.984 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.444 5.972 -6.611 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.698 5.629 -6.592 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.296 7.232 -6.099 1.00 11.71 H new ATOM 885 N LEU A 56 8.433 3.820 -2.524 1.00 6.91 N ATOM 886 CA LEU A 56 8.690 3.036 -1.318 1.00 8.29 C ATOM 887 C LEU A 56 10.048 3.337 -0.689 1.00 8.05 C ATOM 888 O LEU A 56 10.210 3.332 0.523 1.00 10.17 O ATOM 889 CB LEU A 56 8.642 1.473 -1.674 1.00 6.60 C ATOM 890 CG LEU A 56 7.261 0.919 -2.161 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.460 -0.239 -3.087 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.210 0.597 -1.115 1.00 8.64 C ATOM 0 H LEU A 56 8.324 3.268 -3.375 1.00 6.91 H new ATOM 0 HA LEU A 56 7.917 3.308 -0.600 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.383 1.275 -2.448 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.945 0.911 -0.791 1.00 6.60 H new ATOM 0 HG LEU A 56 6.825 1.774 -2.677 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.490 -0.612 -3.416 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.038 0.083 -3.953 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.997 -1.033 -2.567 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.311 0.224 -1.605 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.594 -0.163 -0.435 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.969 1.499 -0.552 1.00 8.64 H new ATOM 904 N SER A 57 11.089 3.616 -1.451 1.00 8.92 N ATOM 905 CA SER A 57 12.377 4.173 -0.930 1.00 9.00 C ATOM 906 C SER A 57 12.210 5.511 -0.139 1.00 9.44 C ATOM 907 O SER A 57 12.853 5.627 0.844 1.00 10.91 O ATOM 908 CB SER A 57 13.577 4.422 -1.830 1.00 10.32 C ATOM 909 OG SER A 57 13.533 5.596 -2.640 1.00 13.59 O ATOM 0 H SER A 57 11.090 3.470 -2.461 1.00 8.92 H new ATOM 0 HA SER A 57 12.620 3.290 -0.338 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.468 4.473 -1.204 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.696 3.559 -2.486 1.00 10.32 H new ATOM 0 HG SER A 57 12.636 5.696 -3.022 1.00 13.59 H new ATOM 915 N ASP A 58 11.226 6.400 -0.503 1.00 9.11 N ATOM 916 CA ASP A 58 11.080 7.713 0.123 1.00 7.91 C ATOM 917 C ASP A 58 10.517 7.532 1.551 1.00 9.12 C ATOM 918 O ASP A 58 10.459 8.423 2.381 1.00 8.61 O ATOM 919 CB ASP A 58 10.062 8.620 -0.646 1.00 8.41 C ATOM 920 CG ASP A 58 10.569 8.943 -1.961 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.624 9.657 -2.015 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.035 8.493 -3.015 1.00 11.70 O ATOM 0 H ASP A 58 10.535 6.208 -1.228 1.00 9.11 H new ATOM 0 HA ASP A 58 12.064 8.182 0.118 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.104 8.108 -0.734 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.884 9.536 -0.083 1.00 8.41 H new ATOM 927 N TYR A 59 9.964 6.332 1.861 1.00 7.97 N ATOM 928 CA TYR A 59 9.476 6.038 3.231 1.00 8.45 C ATOM 929 C TYR A 59 10.415 5.098 3.989 1.00 10.98 C ATOM 930 O TYR A 59 10.098 4.696 5.090 1.00 12.95 O ATOM 931 CB TYR A 59 8.166 5.334 3.087 1.00 7.94 C ATOM 932 CG TYR A 59 7.123 6.271 2.517 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.771 7.392 3.236 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.593 6.043 1.235 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.983 8.350 2.699 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.676 7.055 0.701 1.00 6.52 C ATOM 937 CZ TYR A 59 5.335 8.149 1.455 1.00 6.76 C ATOM 938 OH TYR A 59 4.361 9.016 0.968 1.00 7.63 O ATOM 0 H TYR A 59 9.847 5.567 1.196 1.00 7.97 H new ATOM 0 HA TYR A 59 9.406 6.975 3.784 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.281 4.468 2.435 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.838 4.961 4.057 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.131 7.508 4.248 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.850 5.161 0.668 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.845 9.283 3.226 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.267 6.938 -0.292 1.00 6.52 H new ATOM 0 HH TYR A 59 4.761 9.620 0.308 1.00 7.63 H new ATOM 948 N ASN A 60 11.532 4.634 3.402 1.00 12.38 N ATOM 949 CA ASN A 60 12.488 3.737 4.061 1.00 13.94 C ATOM 950 C ASN A 60 11.896 2.341 4.322 1.00 14.16 C ATOM 951 O ASN A 60 11.822 1.862 5.479 1.00 14.26 O ATOM 952 CB ASN A 60 13.147 4.329 5.312 1.00 19.23 C ATOM 953 CG ASN A 60 13.753 5.710 4.877 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.618 5.786 4.037 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.212 6.822 5.447 1.00 24.09 N ATOM 0 H ASN A 60 11.796 4.876 2.447 1.00 12.38 H new ATOM 0 HA ASN A 60 13.299 3.616 3.343 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.418 4.459 6.112 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.924 3.666 5.693 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.536 7.748 5.167 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.483 6.729 6.154 1.00 24.09 H new ATOM 962 N ILE A 61 11.429 1.648 3.272 1.00 11.08 N ATOM 963 CA ILE A 61 10.775 0.387 3.392 1.00 11.78 C ATOM 964 C ILE A 61 11.762 -0.681 2.866 1.00 13.74 C ATOM 965 O ILE A 61 12.416 -0.462 1.859 1.00 14.60 O ATOM 966 CB ILE A 61 9.376 0.340 2.713 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.356 1.440 3.199 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.715 -1.060 2.990 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.183 1.730 2.207 1.00 11.42 C ATOM 0 H ILE A 61 11.509 1.976 2.309 1.00 11.08 H new ATOM 0 HA ILE A 61 10.535 0.188 4.437 1.00 11.78 H new ATOM 0 HB ILE A 61 9.569 0.526 1.656 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.936 1.129 4.155 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.901 2.367 3.377 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.734 -1.099 2.517 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.347 -1.848 2.581 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.605 -1.204 4.065 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.534 2.499 2.626 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.588 2.076 1.256 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.608 0.818 2.047 1.00 11.42 H new ATOM 981 N GLN A 62 11.889 -1.842 3.553 1.00 13.97 N ATOM 982 CA GLN A 62 12.832 -2.911 3.231 1.00 15.52 C ATOM 983 C GLN A 62 12.090 -4.189 2.828 1.00 13.94 C ATOM 984 O GLN A 62 10.855 -4.360 2.849 1.00 12.15 O ATOM 985 CB GLN A 62 13.802 -3.156 4.430 1.00 19.53 C ATOM 986 CG GLN A 62 14.722 -1.852 4.745 1.00 26.38 C ATOM 987 CD GLN A 62 15.832 -2.034 5.778 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.850 -1.466 6.865 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.833 -2.881 5.402 1.00 32.71 N ATOM 0 H GLN A 62 11.315 -2.055 4.369 1.00 13.97 H new ATOM 0 HA GLN A 62 13.433 -2.604 2.375 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.224 -3.415 5.317 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.445 -4.008 4.208 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.176 -1.521 3.811 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.069 -1.048 5.084 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.796 -3.342 4.493 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.618 -3.053 6.030 1.00 32.71 H new ATOM 998 N LYS A 63 12.856 -5.221 2.356 1.00 11.73 N ATOM 999 CA LYS A 63 12.304 -6.468 1.992 1.00 11.97 C ATOM 1000 C LYS A 63 11.694 -7.278 3.156 1.00 10.41 C ATOM 1001 O LYS A 63 12.316 -7.436 4.218 1.00 9.59 O ATOM 1002 CB LYS A 63 13.272 -7.347 1.121 1.00 13.73 C ATOM 1003 CG LYS A 63 14.425 -7.966 1.888 1.00 16.98 C ATOM 1004 CD LYS A 63 15.269 -8.955 0.975 1.00 20.19 C ATOM 1005 CE LYS A 63 16.456 -9.560 1.694 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.879 -10.684 0.899 1.00 25.97 N ATOM 0 H LYS A 63 13.867 -5.163 2.235 1.00 11.73 H new ATOM 0 HA LYS A 63 11.460 -6.191 1.361 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.695 -8.144 0.652 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.676 -6.732 0.317 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.074 -7.178 2.269 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.039 -8.507 2.752 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.620 -9.756 0.620 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.621 -8.417 0.095 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.261 -8.832 1.797 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.181 -9.877 2.700 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.698 -11.140 1.350 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.100 -11.369 0.823 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.146 -10.356 -0.051 1.00 25.97 H new ATOM 1020 N GLU A 64 10.476 -7.822 2.945 1.00 10.04 N ATOM 1021 CA GLU A 64 9.589 -8.675 3.747 1.00 10.94 C ATOM 1022 C GLU A 64 8.951 -7.844 4.868 1.00 9.74 C ATOM 1023 O GLU A 64 8.503 -8.341 5.907 1.00 9.42 O ATOM 1024 CB GLU A 64 10.278 -9.971 4.175 1.00 18.31 C ATOM 1025 CG GLU A 64 10.853 -10.782 2.988 1.00 24.16 C ATOM 1026 CD GLU A 64 11.255 -12.131 3.514 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.086 -12.151 4.470 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.948 -13.161 2.876 1.00 31.72 O ATOM 0 H GLU A 64 10.023 -7.634 2.050 1.00 10.04 H new ATOM 0 HA GLU A 64 8.756 -9.033 3.141 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.085 -9.733 4.868 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.565 -10.591 4.718 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.109 -10.885 2.198 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.711 -10.269 2.553 1.00 24.16 H new ATOM 1035 N SER A 65 8.905 -6.484 4.760 1.00 6.85 N ATOM 1036 CA SER A 65 8.238 -5.547 5.655 1.00 6.90 C ATOM 1037 C SER A 65 6.760 -5.691 5.703 1.00 4.72 C ATOM 1038 O SER A 65 6.172 -6.212 4.783 1.00 3.91 O ATOM 1039 CB SER A 65 8.635 -4.076 5.253 1.00 7.28 C ATOM 1040 OG SER A 65 8.359 -3.162 6.333 1.00 10.56 O ATOM 0 H SER A 65 9.369 -6.003 3.989 1.00 6.85 H new ATOM 0 HA SER A 65 8.581 -5.780 6.663 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.694 -4.036 4.998 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.081 -3.774 4.364 1.00 7.28 H new ATOM 0 HG SER A 65 7.653 -2.538 6.062 1.00 10.56 H new ATOM 1046 N THR A 66 6.107 -5.325 6.830 1.00 4.48 N ATOM 1047 CA THR A 66 4.665 -5.359 6.952 1.00 3.80 C ATOM 1048 C THR A 66 4.031 -3.921 6.891 1.00 4.60 C ATOM 1049 O THR A 66 4.283 -3.049 7.723 1.00 5.33 O ATOM 1050 CB THR A 66 4.159 -6.098 8.234 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.484 -7.471 8.190 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.628 -5.994 8.384 1.00 3.40 C ATOM 0 H THR A 66 6.583 -5.000 7.672 1.00 4.48 H new ATOM 0 HA THR A 66 4.331 -5.935 6.089 1.00 3.80 H new ATOM 0 HB THR A 66 4.651 -5.614 9.078 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.159 -7.910 9.003 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.314 -6.519 9.286 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.340 -4.945 8.456 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.146 -6.444 7.516 1.00 3.40 H new ATOM 1060 N LEU A 67 3.212 -3.689 5.814 1.00 4.17 N ATOM 1061 CA LEU A 67 2.445 -2.495 5.498 1.00 3.85 C ATOM 1062 C LEU A 67 0.991 -2.551 5.910 1.00 3.80 C ATOM 1063 O LEU A 67 0.438 -3.631 5.812 1.00 5.54 O ATOM 1064 CB LEU A 67 2.525 -2.227 3.950 1.00 7.18 C ATOM 1065 CG LEU A 67 3.791 -1.450 3.424 1.00 9.67 C ATOM 1066 CD1 LEU A 67 5.011 -2.448 3.297 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.408 -0.766 2.039 1.00 11.66 C ATOM 0 H LEU A 67 3.080 -4.409 5.103 1.00 4.17 H new ATOM 0 HA LEU A 67 2.894 -1.688 6.078 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.480 -3.188 3.437 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.637 -1.667 3.657 1.00 7.18 H new ATOM 0 HG LEU A 67 4.098 -0.668 4.119 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.886 -1.909 2.933 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.231 -2.880 4.273 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.758 -3.244 2.597 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.269 -0.220 1.652 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.113 -1.534 1.323 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.579 -0.075 2.191 1.00 11.66 H new ATOM 1079 N HIS A 68 0.429 -1.453 6.417 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.928 -1.467 6.926 1.00 4.17 C ATOM 1081 C HIS A 68 -1.908 -0.889 5.923 1.00 5.32 C ATOM 1082 O HIS A 68 -1.607 0.036 5.143 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.014 -0.708 8.264 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.482 -1.452 9.432 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.822 -1.414 9.655 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.057 -1.984 10.475 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.045 -1.968 10.837 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.116 -2.289 11.390 1.00 16.30 N ATOM 0 H HIS A 68 0.897 -0.549 6.483 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.204 -2.508 7.096 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.469 0.231 8.169 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.056 -0.454 8.456 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.118 -2.153 10.587 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.017 -2.132 11.279 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.266 -2.685 12.318 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.148 -1.441 5.846 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.062 -1.012 4.797 1.00 3.97 C ATOM 1098 C LEU A 69 -5.398 -0.889 5.496 1.00 5.07 C ATOM 1099 O LEU A 69 -5.877 -1.795 6.170 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.163 -2.042 3.679 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.397 -1.939 2.652 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.351 -0.564 1.916 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.500 -3.140 1.727 1.00 9.96 C ATOM 0 H LEU A 69 -3.511 -2.154 6.478 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.727 -0.086 4.330 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.242 -1.992 3.098 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.196 -3.029 4.139 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.328 -1.973 3.217 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.187 -0.495 1.221 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.419 0.242 2.646 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.414 -0.477 1.366 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.351 -3.012 1.058 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.586 -3.226 1.139 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.637 -4.045 2.319 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.051 0.308 5.233 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.403 0.511 5.670 1.00 6.26 C ATOM 1117 C VAL A 70 -8.239 1.051 4.497 1.00 9.22 C ATOM 1118 O VAL A 70 -7.651 1.624 3.548 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.545 1.530 6.799 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.747 1.020 7.989 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -7.067 2.961 6.440 1.00 8.54 C ATOM 0 H VAL A 70 -5.637 1.095 4.733 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.741 -0.460 6.033 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.609 1.622 7.015 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.830 1.729 8.813 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.139 0.052 8.302 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.700 0.913 7.706 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -7.205 3.617 7.300 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.012 2.935 6.169 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.648 3.338 5.599 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.589 0.967 4.577 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.471 1.285 3.461 1.00 16.06 C ATOM 1133 C LEU A 71 -11.463 2.342 3.834 1.00 18.09 C ATOM 1134 O LEU A 71 -12.063 2.218 4.912 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.263 0.035 3.050 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.318 -1.104 2.544 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.127 -2.394 2.236 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.534 -0.726 1.279 1.00 19.57 C ATOM 0 H LEU A 71 -10.082 0.676 5.421 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.844 1.641 2.644 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.844 -0.324 3.899 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.973 0.295 2.265 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.607 -1.271 3.353 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.450 -3.173 1.886 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.632 -2.732 3.141 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.868 -2.183 1.465 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.898 -1.560 0.982 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.232 -0.497 0.473 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.915 0.148 1.482 1.00 19.57 H new