USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 180:sc= 0 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.0189 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -173:sc= 0.438 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 156:sc= 0.408 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 145:sc= 1.32 (180deg=1.03) USER MOD Single : A 2 GLN : amide:sc= -0.0177 X(o=-0.018,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 1.26 (180deg=1.1) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc=0.000852 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 25 ASN : amide:sc= -0.0432 X(o=-0.043,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 158:sc= 1.07 (180deg=1.01) USER MOD Single : A 29 LYS NZ :NH3+ 147:sc= 1.23 (180deg=0.158) USER MOD Single : A 31 GLN : amide:sc= -0.795 X(o=-0.79,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ -142:sc= 1.25 (180deg=1.06) USER MOD Single : A 40 GLN : amide:sc= -0.489 K(o=-0.49,f=-1) USER MOD Single : A 41 GLN : amide:sc= 0.453 K(o=0.45,f=-2.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 120:sc= 0.242 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.258 X(o=0.26,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 166:sc= 1.23 (180deg=0.931) USER MOD Single : A 65 SER OG : rot -130:sc= 0.383 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=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.802 -7.363 -4.992 1.00 9.67 N ATOM 2 CA MET A 1 11.655 -7.956 -3.653 1.00 10.38 C ATOM 3 C MET A 1 10.159 -8.242 -3.439 1.00 9.62 C ATOM 4 O MET A 1 9.319 -8.136 -4.331 1.00 9.62 O ATOM 5 CB MET A 1 12.342 -6.951 -2.667 1.00 13.77 C ATOM 6 CG MET A 1 11.577 -5.610 -2.525 1.00 16.29 C ATOM 7 SD MET A 1 12.348 -4.456 -1.334 1.00 17.17 S ATOM 8 CE MET A 1 11.097 -3.188 -1.586 1.00 16.11 C ATOM 0 H1 MET A 1 12.563 -6.655 -4.976 1.00 9.67 H new ATOM 0 H2 MET A 1 12.037 -8.109 -5.678 1.00 9.67 H new ATOM 0 H3 MET A 1 10.910 -6.906 -5.269 1.00 9.67 H new ATOM 0 HA MET A 1 12.142 -8.918 -3.495 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.428 -7.418 -1.686 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.355 -6.748 -3.014 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.519 -5.128 -3.501 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.554 -5.816 -2.210 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.321 -2.326 -0.958 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.093 -2.883 -2.633 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.117 -3.585 -1.320 1.00 16.11 H new ATOM 20 N GLN A 2 9.821 -8.563 -2.191 1.00 9.27 N ATOM 21 CA GLN A 2 8.439 -8.710 -1.756 1.00 9.07 C ATOM 22 C GLN A 2 8.198 -7.866 -0.483 1.00 8.72 C ATOM 23 O GLN A 2 9.117 -7.490 0.235 1.00 8.22 O ATOM 24 CB GLN A 2 7.944 -10.162 -1.471 1.00 14.46 C ATOM 25 CG GLN A 2 7.984 -11.015 -2.734 1.00 17.01 C ATOM 26 CD GLN A 2 7.884 -12.580 -2.458 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.957 -13.271 -2.849 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.815 -13.075 -1.673 1.00 19.49 N ATOM 0 H GLN A 2 10.504 -8.729 -1.452 1.00 9.27 H new ATOM 0 HA GLN A 2 7.862 -8.366 -2.614 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.567 -10.617 -0.701 1.00 14.46 H new ATOM 0 HB3 GLN A 2 6.927 -10.132 -1.081 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.164 -10.718 -3.388 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.910 -10.809 -3.271 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.583 -12.483 -1.356 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.770 -14.051 -1.381 1.00 19.49 H new ATOM 37 N ILE A 3 6.894 -7.649 -0.147 1.00 5.87 N ATOM 38 CA ILE A 3 6.447 -6.883 0.972 1.00 5.07 C ATOM 39 C ILE A 3 5.133 -7.487 1.359 1.00 4.01 C ATOM 40 O ILE A 3 4.497 -8.238 0.631 1.00 4.61 O ATOM 41 CB ILE A 3 6.326 -5.341 0.757 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.282 -5.003 -0.384 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.702 -4.689 0.720 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.176 -3.466 -0.706 1.00 10.83 C ATOM 0 H ILE A 3 6.123 -8.034 -0.693 1.00 5.87 H new ATOM 0 HA ILE A 3 7.204 -6.939 1.754 1.00 5.07 H new ATOM 0 HB ILE A 3 5.871 -4.851 1.618 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.563 -5.537 -1.292 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.300 -5.372 -0.088 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.592 -3.615 0.569 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.217 -4.872 1.663 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.283 -5.113 -0.099 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.442 -3.310 -1.497 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.865 -2.927 0.189 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.147 -3.095 -1.034 1.00 10.83 H new ATOM 56 N PHE A 4 4.614 -7.174 2.584 1.00 4.55 N ATOM 57 CA PHE A 4 3.385 -7.642 3.097 1.00 4.68 C ATOM 58 C PHE A 4 2.463 -6.424 3.258 1.00 5.30 C ATOM 59 O PHE A 4 2.930 -5.307 3.516 1.00 5.58 O ATOM 60 CB PHE A 4 3.446 -8.423 4.461 1.00 4.83 C ATOM 61 CG PHE A 4 4.663 -9.238 4.603 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.808 -10.312 3.694 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.562 -9.051 5.617 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.824 -11.200 3.857 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.666 -9.914 5.728 1.00 10.61 C ATOM 66 CZ PHE A 4 6.734 -10.983 4.852 1.00 8.90 C ATOM 0 H PHE A 4 5.100 -6.557 3.234 1.00 4.55 H new ATOM 0 HA PHE A 4 3.022 -8.380 2.382 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.395 -7.710 5.284 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.571 -9.068 4.543 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.114 -10.426 2.874 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.425 -8.248 6.326 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.910 -12.062 3.211 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.433 -9.749 6.470 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.550 -11.683 4.961 1.00 8.90 H new ATOM 76 N VAL A 5 1.173 -6.642 3.053 1.00 4.44 N ATOM 77 CA VAL A 5 0.120 -5.783 3.522 1.00 3.87 C ATOM 78 C VAL A 5 -0.888 -6.516 4.397 1.00 4.93 C ATOM 79 O VAL A 5 -1.465 -7.539 4.046 1.00 6.84 O ATOM 80 CB VAL A 5 -0.677 -5.229 2.346 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.644 -4.122 2.778 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.392 -4.728 1.302 1.00 9.13 C ATOM 0 H VAL A 5 0.829 -7.452 2.537 1.00 4.44 H new ATOM 0 HA VAL A 5 0.615 -4.999 4.095 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.319 -5.992 1.906 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.191 -3.757 1.909 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.348 -4.519 3.509 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.082 -3.302 3.224 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.116 -4.317 0.430 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.012 -3.956 1.758 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.020 -5.564 0.995 1.00 9.13 H new ATOM 92 N LYS A 6 -1.256 -5.890 5.584 1.00 6.04 N ATOM 93 CA LYS A 6 -2.276 -6.340 6.524 1.00 6.12 C ATOM 94 C LYS A 6 -3.541 -5.568 6.264 1.00 6.57 C ATOM 95 O LYS A 6 -3.529 -4.309 6.283 1.00 5.76 O ATOM 96 CB LYS A 6 -1.801 -6.202 7.978 1.00 7.45 C ATOM 97 CG LYS A 6 -0.713 -7.286 8.279 1.00 11.12 C ATOM 98 CD LYS A 6 -0.478 -7.546 9.764 1.00 14.54 C ATOM 99 CE LYS A 6 0.364 -8.683 10.065 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.416 -9.922 9.999 1.00 20.55 N ATOM 0 H LYS A 6 -0.809 -5.026 5.889 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.472 -7.402 6.373 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.392 -5.205 8.145 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.644 -6.319 8.659 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.006 -8.221 7.801 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.227 -6.976 7.823 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.030 -6.656 10.206 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.444 -7.691 10.248 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.193 -8.728 9.358 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.798 -8.570 11.058 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.166 -10.717 10.331 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.259 -9.834 10.602 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.710 -10.095 9.017 1.00 20.55 H new ATOM 114 N THR A 7 -4.716 -6.193 6.108 1.00 7.41 N ATOM 115 CA THR A 7 -6.033 -5.598 5.957 1.00 7.48 C ATOM 116 C THR A 7 -6.755 -5.260 7.222 1.00 8.75 C ATOM 117 O THR A 7 -6.323 -5.725 8.297 1.00 8.58 O ATOM 118 CB THR A 7 -6.921 -6.381 5.027 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.561 -7.416 5.675 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.208 -6.914 3.819 1.00 9.17 C ATOM 0 H THR A 7 -4.764 -7.212 6.083 1.00 7.41 H new ATOM 0 HA THR A 7 -5.805 -4.634 5.502 1.00 7.48 H new ATOM 0 HB THR A 7 -7.661 -5.660 4.679 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.129 -7.899 5.039 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.911 -7.467 3.196 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.791 -6.085 3.248 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.403 -7.578 4.135 1.00 9.17 H new ATOM 128 N LEU A 8 -7.921 -4.535 7.193 1.00 9.84 N ATOM 129 CA LEU A 8 -8.678 -4.225 8.422 1.00 14.15 C ATOM 130 C LEU A 8 -9.065 -5.465 9.315 1.00 17.37 C ATOM 131 O LEU A 8 -9.053 -5.327 10.502 1.00 17.01 O ATOM 132 CB LEU A 8 -9.965 -3.460 8.119 1.00 16.63 C ATOM 133 CG LEU A 8 -9.773 -2.114 7.409 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.034 -1.351 7.157 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.830 -1.156 8.175 1.00 18.59 C ATOM 0 H LEU A 8 -8.339 -4.166 6.339 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.974 -3.618 8.991 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.606 -4.090 7.502 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.495 -3.286 9.056 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.340 -2.418 6.456 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.798 -0.414 6.652 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.699 -1.944 6.529 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.526 -1.137 8.106 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.734 -0.221 7.623 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.242 -0.953 9.163 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.848 -1.618 8.279 1.00 18.59 H new ATOM 147 N THR A 9 -9.403 -6.612 8.683 1.00 18.33 N ATOM 148 CA THR A 9 -9.840 -7.821 9.310 1.00 19.24 C ATOM 149 C THR A 9 -8.666 -8.777 9.550 1.00 19.48 C ATOM 150 O THR A 9 -8.844 -9.883 10.042 1.00 23.14 O ATOM 151 CB THR A 9 -10.812 -8.540 8.346 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.309 -8.841 7.040 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.037 -7.651 8.162 1.00 19.70 C ATOM 0 H THR A 9 -9.367 -6.694 7.667 1.00 18.33 H new ATOM 0 HA THR A 9 -10.306 -7.565 10.262 1.00 19.24 H new ATOM 0 HB THR A 9 -11.015 -9.502 8.816 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.004 -9.294 6.518 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.740 -8.136 7.485 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.517 -7.488 9.127 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.731 -6.693 7.742 1.00 19.70 H new ATOM 161 N GLY A 10 -7.436 -8.311 9.216 1.00 19.43 N ATOM 162 CA GLY A 10 -6.190 -9.008 9.451 1.00 18.74 C ATOM 163 C GLY A 10 -5.804 -9.964 8.374 1.00 17.62 C ATOM 164 O GLY A 10 -4.885 -10.760 8.590 1.00 19.74 O ATOM 0 H GLY A 10 -7.303 -7.408 8.762 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.394 -8.273 9.569 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.264 -9.552 10.393 1.00 18.74 H new ATOM 168 N LYS A 11 -6.414 -9.881 7.192 1.00 13.56 N ATOM 169 CA LYS A 11 -5.874 -10.691 6.056 1.00 11.91 C ATOM 170 C LYS A 11 -4.493 -10.202 5.670 1.00 10.18 C ATOM 171 O LYS A 11 -4.241 -8.988 5.574 1.00 9.10 O ATOM 172 CB LYS A 11 -6.805 -10.707 4.808 1.00 13.43 C ATOM 173 CG LYS A 11 -6.324 -11.485 3.583 1.00 16.69 C ATOM 174 CD LYS A 11 -7.408 -11.464 2.543 1.00 17.92 C ATOM 175 CE LYS A 11 -6.893 -12.143 1.250 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.831 -11.888 0.203 1.00 21.93 N ATOM 0 H LYS A 11 -7.230 -9.306 6.983 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.817 -11.719 6.414 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.768 -11.118 5.111 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.980 -9.675 4.505 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.412 -11.039 3.187 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.084 -12.512 3.858 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.292 -11.984 2.913 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.706 -10.437 2.334 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.911 -11.754 0.982 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.779 -13.216 1.404 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.461 -12.264 -0.693 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.735 -12.351 0.426 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.981 -10.863 0.113 1.00 21.93 H new ATOM 190 N THR A 12 -3.513 -11.142 5.475 1.00 9.63 N ATOM 191 CA THR A 12 -2.205 -10.692 5.090 1.00 9.85 C ATOM 192 C THR A 12 -1.927 -11.085 3.533 1.00 11.66 C ATOM 193 O THR A 12 -2.120 -12.234 3.116 1.00 12.33 O ATOM 194 CB THR A 12 -1.153 -11.306 5.979 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.419 -11.001 7.340 1.00 10.91 O ATOM 196 CG2 THR A 12 0.150 -10.679 5.621 1.00 9.63 C ATOM 0 H THR A 12 -3.626 -12.150 5.579 1.00 9.63 H new ATOM 0 HA THR A 12 -2.157 -9.609 5.200 1.00 9.85 H new ATOM 0 HB THR A 12 -1.142 -12.388 5.846 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.003 -11.677 7.914 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.939 -11.099 6.245 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.373 -10.876 4.572 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.093 -9.603 5.783 1.00 9.63 H new ATOM 204 N ILE A 13 -1.553 -10.056 2.766 1.00 10.42 N ATOM 205 CA ILE A 13 -1.259 -10.241 1.380 1.00 11.84 C ATOM 206 C ILE A 13 0.165 -9.913 1.087 1.00 10.55 C ATOM 207 O ILE A 13 0.659 -8.820 1.452 1.00 11.92 O ATOM 208 CB ILE A 13 -2.304 -9.608 0.440 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.412 -8.077 0.616 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.665 -10.261 0.678 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.317 -7.355 -0.387 1.00 16.46 C ATOM 0 H ILE A 13 -1.453 -9.097 3.099 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.359 -11.302 1.152 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.975 -9.786 -0.584 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.778 -7.870 1.622 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.411 -7.650 0.547 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.404 -9.814 0.014 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.596 -11.330 0.477 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.967 -10.106 1.714 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.319 -6.287 -0.171 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.944 -7.520 -1.398 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.332 -7.744 -0.306 1.00 16.46 H new ATOM 223 N THR A 14 0.833 -10.853 0.287 1.00 9.39 N ATOM 224 CA THR A 14 2.244 -10.703 -0.093 1.00 9.63 C ATOM 225 C THR A 14 2.318 -10.160 -1.441 1.00 11.20 C ATOM 226 O THR A 14 1.787 -10.724 -2.386 1.00 11.63 O ATOM 227 CB THR A 14 3.031 -12.016 -0.108 1.00 10.38 C ATOM 228 OG1 THR A 14 2.950 -12.640 1.162 1.00 16.30 O ATOM 229 CG2 THR A 14 4.522 -11.888 -0.303 1.00 11.66 C ATOM 0 H THR A 14 0.391 -11.695 -0.082 1.00 9.39 H new ATOM 0 HA THR A 14 2.684 -10.050 0.661 1.00 9.63 H new ATOM 0 HB THR A 14 2.583 -12.556 -0.942 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.454 -13.480 1.146 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.976 -12.879 -0.297 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.724 -11.402 -1.258 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.945 -11.290 0.505 1.00 11.66 H new ATOM 237 N LEU A 15 3.097 -9.130 -1.673 1.00 8.29 N ATOM 238 CA LEU A 15 3.142 -8.508 -2.972 1.00 9.03 C ATOM 239 C LEU A 15 4.584 -8.395 -3.521 1.00 8.59 C ATOM 240 O LEU A 15 5.527 -8.067 -2.799 1.00 7.79 O ATOM 241 CB LEU A 15 2.481 -7.146 -2.834 1.00 11.08 C ATOM 242 CG LEU A 15 1.031 -7.067 -2.368 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.536 -5.589 -2.316 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.135 -7.971 -3.259 1.00 15.27 C ATOM 0 H LEU A 15 3.709 -8.705 -0.976 1.00 8.29 H new ATOM 0 HA LEU A 15 2.610 -9.121 -3.699 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.081 -6.559 -2.139 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.541 -6.652 -3.804 1.00 11.08 H new ATOM 0 HG LEU A 15 0.963 -7.446 -1.348 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.501 -5.564 -1.980 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.156 -5.022 -1.622 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.606 -5.147 -3.310 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.898 -7.908 -2.918 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.197 -7.637 -4.295 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.477 -9.004 -3.190 1.00 15.27 H new ATOM 256 N GLU A 16 4.839 -8.712 -4.775 1.00 11.04 N ATOM 257 CA GLU A 16 6.085 -8.539 -5.478 1.00 11.50 C ATOM 258 C GLU A 16 6.324 -7.140 -6.004 1.00 10.13 C ATOM 259 O GLU A 16 5.585 -6.641 -6.849 1.00 9.83 O ATOM 260 CB GLU A 16 6.317 -9.633 -6.619 1.00 17.22 C ATOM 261 CG GLU A 16 5.949 -11.054 -6.134 1.00 23.33 C ATOM 262 CD GLU A 16 5.898 -12.097 -7.190 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.080 -12.458 -7.556 1.00 28.90 O ATOM 264 OE2 GLU A 16 4.828 -12.541 -7.703 1.00 28.86 O ATOM 0 H GLU A 16 4.123 -9.129 -5.370 1.00 11.04 H new ATOM 0 HA GLU A 16 6.839 -8.699 -4.707 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.716 -9.380 -7.493 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.361 -9.615 -6.933 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.674 -11.361 -5.380 1.00 23.33 H new ATOM 0 HG3 GLU A 16 4.977 -11.011 -5.643 1.00 23.33 H new ATOM 271 N VAL A 17 7.323 -6.479 -5.385 1.00 8.99 N ATOM 272 CA VAL A 17 7.551 -5.039 -5.580 1.00 8.85 C ATOM 273 C VAL A 17 9.019 -4.759 -5.882 1.00 8.04 C ATOM 274 O VAL A 17 9.919 -5.558 -5.699 1.00 8.99 O ATOM 275 CB VAL A 17 7.083 -4.128 -4.418 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.583 -4.524 -4.165 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.021 -4.423 -3.204 1.00 10.54 C ATOM 0 H VAL A 17 7.983 -6.923 -4.746 1.00 8.99 H new ATOM 0 HA VAL A 17 6.922 -4.781 -6.432 1.00 8.85 H new ATOM 0 HB VAL A 17 7.137 -3.057 -4.614 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.179 -3.920 -3.353 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.003 -4.349 -5.071 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.526 -5.579 -3.896 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.728 -3.801 -2.358 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.939 -5.474 -2.928 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.052 -4.200 -3.478 1.00 10.54 H new ATOM 287 N GLU A 18 9.358 -3.532 -6.368 1.00 7.29 N ATOM 288 CA GLU A 18 10.771 -3.040 -6.322 1.00 7.08 C ATOM 289 C GLU A 18 10.782 -1.756 -5.552 1.00 6.45 C ATOM 290 O GLU A 18 9.756 -1.082 -5.439 1.00 5.28 O ATOM 291 CB GLU A 18 11.325 -2.808 -7.785 1.00 10.28 C ATOM 292 CG GLU A 18 11.373 -4.164 -8.558 1.00 12.65 C ATOM 293 CD GLU A 18 11.306 -3.877 -10.051 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.185 -3.506 -10.445 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.303 -4.036 -10.800 1.00 14.33 O ATOM 0 H GLU A 18 8.695 -2.879 -6.786 1.00 7.29 H new ATOM 0 HA GLU A 18 11.412 -3.778 -5.840 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.689 -2.100 -8.316 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.322 -2.370 -7.740 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.289 -4.704 -8.318 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.540 -4.800 -8.258 1.00 12.65 H new ATOM 302 N PRO A 19 11.900 -1.245 -4.928 1.00 7.24 N ATOM 303 CA PRO A 19 11.992 0.006 -4.152 1.00 7.07 C ATOM 304 C PRO A 19 11.699 1.306 -4.855 1.00 6.65 C ATOM 305 O PRO A 19 11.441 2.344 -4.237 1.00 6.37 O ATOM 306 CB PRO A 19 13.468 0.046 -3.780 1.00 7.61 C ATOM 307 CG PRO A 19 13.889 -1.377 -3.682 1.00 8.16 C ATOM 308 CD PRO A 19 13.105 -2.030 -4.821 1.00 7.49 C ATOM 0 HA PRO A 19 11.241 -0.037 -3.363 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.049 0.577 -4.534 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.621 0.567 -2.835 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.965 -1.492 -3.811 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.636 -1.810 -2.714 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.672 -2.016 -5.752 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.880 -3.074 -4.601 1.00 7.49 H new ATOM 316 N SER A 20 11.815 1.262 -6.210 1.00 6.80 N ATOM 317 CA SER A 20 11.427 2.339 -7.097 1.00 6.28 C ATOM 318 C SER A 20 10.030 2.275 -7.709 1.00 8.45 C ATOM 319 O SER A 20 9.687 3.060 -8.573 1.00 7.26 O ATOM 320 CB SER A 20 12.423 2.410 -8.316 1.00 8.57 C ATOM 321 OG SER A 20 12.520 1.147 -8.958 1.00 11.13 O ATOM 0 H SER A 20 12.190 0.452 -6.703 1.00 6.80 H new ATOM 0 HA SER A 20 11.445 3.207 -6.438 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.081 3.161 -9.029 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.408 2.724 -7.970 1.00 8.57 H new ATOM 0 HG SER A 20 13.141 1.211 -9.713 1.00 11.13 H new ATOM 327 N ASP A 21 9.231 1.337 -7.209 1.00 7.50 N ATOM 328 CA ASP A 21 7.763 1.359 -7.289 1.00 7.70 C ATOM 329 C ASP A 21 7.198 2.462 -6.393 1.00 7.08 C ATOM 330 O ASP A 21 7.797 2.893 -5.442 1.00 8.11 O ATOM 331 CB ASP A 21 7.105 0.015 -7.005 1.00 11.00 C ATOM 332 CG ASP A 21 7.295 -1.001 -8.062 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.269 -0.674 -9.289 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.284 -2.218 -7.720 1.00 14.36 O ATOM 0 H ASP A 21 9.591 0.516 -6.723 1.00 7.50 H new ATOM 0 HA ASP A 21 7.516 1.580 -8.327 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.500 -0.377 -6.068 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.036 0.173 -6.859 1.00 11.00 H new ATOM 339 N THR A 22 6.014 3.015 -6.751 1.00 5.37 N ATOM 340 CA THR A 22 5.379 4.112 -5.973 1.00 6.01 C ATOM 341 C THR A 22 4.296 3.507 -5.082 1.00 8.01 C ATOM 342 O THR A 22 3.791 2.458 -5.259 1.00 8.11 O ATOM 343 CB THR A 22 4.766 5.178 -6.849 1.00 8.92 C ATOM 344 OG1 THR A 22 3.905 4.703 -7.859 1.00 10.22 O ATOM 345 CG2 THR A 22 5.884 5.866 -7.596 1.00 9.65 C ATOM 0 H THR A 22 5.480 2.723 -7.569 1.00 5.37 H new ATOM 0 HA THR A 22 6.158 4.596 -5.384 1.00 6.01 H new ATOM 0 HB THR A 22 4.191 5.809 -6.171 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.555 5.460 -8.373 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.469 6.643 -8.238 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.575 6.316 -6.883 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.416 5.137 -8.207 1.00 9.65 H new ATOM 353 N ILE A 23 3.755 4.299 -4.165 1.00 8.32 N ATOM 354 CA ILE A 23 2.576 3.937 -3.365 1.00 9.92 C ATOM 355 C ILE A 23 1.340 3.677 -4.162 1.00 10.01 C ATOM 356 O ILE A 23 0.522 2.834 -3.846 1.00 8.71 O ATOM 357 CB ILE A 23 2.327 4.881 -2.145 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.705 5.086 -1.389 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.256 4.282 -1.232 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.431 3.816 -0.883 1.00 12.30 C ATOM 0 H ILE A 23 4.123 5.225 -3.948 1.00 8.32 H new ATOM 0 HA ILE A 23 2.841 2.969 -2.940 1.00 9.92 H new ATOM 0 HB ILE A 23 1.959 5.853 -2.474 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.381 5.618 -2.058 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.527 5.737 -0.533 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.088 4.946 -0.384 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.327 4.164 -1.790 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.589 3.309 -0.871 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.358 4.101 -0.386 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.789 3.286 -0.179 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.657 3.165 -1.728 1.00 12.30 H new ATOM 372 N GLU A 24 1.084 4.435 -5.211 1.00 9.54 N ATOM 373 CA GLU A 24 0.005 4.251 -6.145 1.00 11.81 C ATOM 374 C GLU A 24 0.127 2.939 -6.893 1.00 11.14 C ATOM 375 O GLU A 24 -0.833 2.251 -7.163 1.00 10.62 O ATOM 376 CB GLU A 24 -0.110 5.410 -7.109 1.00 19.24 C ATOM 377 CG GLU A 24 -1.415 5.369 -7.962 1.00 27.76 C ATOM 378 CD GLU A 24 -1.447 6.614 -8.865 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.660 7.702 -8.277 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.385 6.443 -10.120 1.00 34.80 O ATOM 0 H GLU A 24 1.663 5.243 -5.442 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.913 4.216 -5.558 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.078 6.345 -6.549 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.753 5.408 -7.775 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.444 4.462 -8.566 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.291 5.349 -7.314 1.00 27.76 H new ATOM 387 N ASN A 25 1.362 2.553 -7.217 1.00 9.43 N ATOM 388 CA ASN A 25 1.762 1.338 -7.905 1.00 10.96 C ATOM 389 C ASN A 25 1.333 0.060 -7.143 1.00 9.68 C ATOM 390 O ASN A 25 0.834 -0.881 -7.767 1.00 9.33 O ATOM 391 CB ASN A 25 3.263 1.342 -8.222 1.00 16.78 C ATOM 392 CG ASN A 25 3.451 0.412 -9.409 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.850 -0.713 -9.211 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.033 0.851 -10.648 1.00 24.70 N ATOM 0 H ASN A 25 2.168 3.133 -6.984 1.00 9.43 H new ATOM 0 HA ASN A 25 1.229 1.321 -8.855 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.608 2.349 -8.458 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.842 1.000 -7.364 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.052 0.217 -11.447 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.705 1.810 -10.765 1.00 24.70 H new ATOM 401 N VAL A 26 1.485 0.057 -5.797 1.00 6.52 N ATOM 402 CA VAL A 26 1.085 -0.991 -4.896 1.00 5.53 C ATOM 403 C VAL A 26 -0.447 -1.098 -4.805 1.00 4.42 C ATOM 404 O VAL A 26 -0.980 -2.192 -4.752 1.00 3.40 O ATOM 405 CB VAL A 26 1.706 -0.731 -3.492 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.000 -1.471 -2.303 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.204 -1.006 -3.618 1.00 8.12 C ATOM 0 H VAL A 26 1.917 0.841 -5.308 1.00 6.52 H new ATOM 0 HA VAL A 26 1.452 -1.942 -5.281 1.00 5.53 H new ATOM 0 HB VAL A 26 1.540 0.307 -3.205 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.506 -1.225 -1.370 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.042 -1.155 -2.245 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.044 -2.548 -2.467 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.687 -0.837 -2.656 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.359 -2.040 -3.926 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.635 -0.337 -4.363 1.00 8.12 H new ATOM 417 N LYS A 27 -1.171 0.052 -4.781 1.00 2.64 N ATOM 418 CA LYS A 27 -2.673 0.100 -4.791 1.00 4.14 C ATOM 419 C LYS A 27 -3.198 -0.545 -6.062 1.00 5.58 C ATOM 420 O LYS A 27 -4.162 -1.268 -5.975 1.00 4.11 O ATOM 421 CB LYS A 27 -3.342 1.568 -4.641 1.00 3.97 C ATOM 422 CG LYS A 27 -2.825 2.376 -3.387 1.00 7.45 C ATOM 423 CD LYS A 27 -3.292 3.788 -3.310 1.00 9.02 C ATOM 424 CE LYS A 27 -2.672 4.400 -2.055 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.117 5.805 -1.717 1.00 15.47 N ATOM 0 H LYS A 27 -0.738 0.975 -4.754 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.966 -0.446 -3.894 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.138 2.145 -5.543 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.424 1.459 -4.571 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.141 1.855 -2.483 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.735 2.370 -3.394 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.989 4.342 -4.198 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.380 3.832 -3.262 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.901 3.753 -1.208 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.588 4.401 -2.172 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.954 5.987 -0.706 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.573 6.487 -2.283 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.130 5.909 -1.929 1.00 15.47 H new ATOM 439 N ALA A 28 -2.587 -0.334 -7.213 1.00 6.61 N ATOM 440 CA ALA A 28 -2.769 -1.030 -8.486 1.00 7.74 C ATOM 441 C ALA A 28 -2.465 -2.481 -8.405 1.00 9.17 C ATOM 442 O ALA A 28 -3.111 -3.370 -9.029 1.00 11.45 O ATOM 443 CB ALA A 28 -1.877 -0.407 -9.601 1.00 7.68 C ATOM 0 H ALA A 28 -1.882 0.398 -7.294 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.824 -0.911 -8.731 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.034 -0.945 -10.536 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.143 0.641 -9.737 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.829 -0.480 -9.312 1.00 7.68 H new ATOM 449 N LYS A 29 -1.499 -2.928 -7.598 1.00 8.96 N ATOM 450 CA LYS A 29 -1.235 -4.369 -7.314 1.00 7.90 C ATOM 451 C LYS A 29 -2.261 -5.067 -6.407 1.00 6.92 C ATOM 452 O LYS A 29 -2.614 -6.222 -6.687 1.00 6.87 O ATOM 453 CB LYS A 29 0.256 -4.525 -6.940 1.00 10.28 C ATOM 454 CG LYS A 29 0.807 -6.008 -6.885 1.00 14.94 C ATOM 455 CD LYS A 29 2.309 -6.032 -7.118 1.00 19.69 C ATOM 456 CE LYS A 29 2.708 -5.840 -8.622 1.00 22.63 C ATOM 457 NZ LYS A 29 4.127 -5.714 -8.885 1.00 24.98 N ATOM 0 H LYS A 29 -0.860 -2.301 -7.109 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.405 -4.949 -8.221 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.851 -3.964 -7.660 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.416 -4.063 -5.966 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.577 -6.451 -5.916 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.307 -6.615 -7.640 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.774 -5.246 -6.523 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.710 -6.981 -6.762 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.326 -6.687 -9.191 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.207 -4.949 -9.001 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.348 -6.136 -9.810 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.391 -4.708 -8.892 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.663 -6.207 -8.143 1.00 24.98 H new ATOM 471 N ILE A 30 -2.810 -4.398 -5.338 1.00 4.57 N ATOM 472 CA ILE A 30 -3.945 -4.841 -4.558 1.00 5.58 C ATOM 473 C ILE A 30 -5.224 -4.807 -5.438 1.00 7.26 C ATOM 474 O ILE A 30 -5.977 -5.818 -5.427 1.00 9.46 O ATOM 475 CB ILE A 30 -3.998 -4.020 -3.234 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.760 -4.137 -2.365 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.278 -4.239 -2.371 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.755 -3.362 -1.042 1.00 2.00 C ATOM 0 H ILE A 30 -2.436 -3.507 -5.011 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.856 -5.882 -4.246 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.038 -2.999 -3.614 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.605 -5.192 -2.139 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.903 -3.808 -2.952 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.220 -3.625 -1.472 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.159 -3.956 -2.948 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.351 -5.289 -2.089 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.812 -3.535 -0.523 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.868 -2.297 -1.244 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.581 -3.703 -0.418 1.00 2.00 H new ATOM 490 N GLN A 31 -5.520 -3.759 -6.202 1.00 7.06 N ATOM 491 CA GLN A 31 -6.635 -3.778 -7.166 1.00 8.67 C ATOM 492 C GLN A 31 -6.661 -4.906 -8.197 1.00 10.90 C ATOM 493 O GLN A 31 -7.783 -5.420 -8.485 1.00 9.63 O ATOM 494 CB GLN A 31 -6.711 -2.388 -7.887 1.00 9.12 C ATOM 495 CG GLN A 31 -7.782 -2.307 -8.960 1.00 10.76 C ATOM 496 CD GLN A 31 -7.694 -1.094 -9.902 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.601 -0.631 -10.296 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.865 -0.542 -10.285 1.00 14.76 N ATOM 0 H GLN A 31 -5.005 -2.879 -6.177 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.514 -3.983 -6.555 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.898 -1.614 -7.143 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.743 -2.170 -8.337 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.737 -3.215 -9.562 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.757 -2.296 -8.473 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.746 -0.934 -9.953 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.868 0.267 -10.906 1.00 14.76 H new ATOM 507 N ASP A 32 -5.480 -5.313 -8.795 1.00 10.93 N ATOM 508 CA ASP A 32 -5.408 -6.505 -9.584 1.00 14.01 C ATOM 509 C ASP A 32 -5.656 -7.803 -8.817 1.00 14.04 C ATOM 510 O ASP A 32 -6.368 -8.684 -9.285 1.00 13.39 O ATOM 511 CB ASP A 32 -4.071 -6.535 -10.292 1.00 18.01 C ATOM 512 CG ASP A 32 -4.174 -7.422 -11.538 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.966 -7.121 -12.476 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.503 -8.454 -11.522 1.00 26.29 O ATOM 0 H ASP A 32 -4.599 -4.805 -8.718 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.229 -6.460 -10.300 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.774 -5.525 -10.575 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.301 -6.918 -9.622 1.00 18.01 H new ATOM 519 N LYS A 33 -5.137 -8.035 -7.629 1.00 14.22 N ATOM 520 CA LYS A 33 -5.322 -9.182 -6.854 1.00 14.00 C ATOM 521 C LYS A 33 -6.726 -9.326 -6.254 1.00 12.37 C ATOM 522 O LYS A 33 -7.289 -10.447 -6.410 1.00 12.17 O ATOM 523 CB LYS A 33 -4.238 -9.216 -5.729 1.00 18.62 C ATOM 524 CG LYS A 33 -4.178 -10.580 -5.055 1.00 24.00 C ATOM 525 CD LYS A 33 -3.450 -10.469 -3.732 1.00 27.61 C ATOM 526 CE LYS A 33 -3.213 -11.793 -2.979 1.00 27.64 C ATOM 527 NZ LYS A 33 -4.509 -12.429 -2.808 1.00 30.06 N ATOM 0 H LYS A 33 -4.531 -7.354 -7.170 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.214 -10.034 -7.525 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.263 -8.975 -6.154 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.459 -8.451 -4.985 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -5.187 -10.961 -4.894 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.668 -11.293 -5.702 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.484 -9.997 -3.910 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -4.016 -9.801 -3.083 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -2.538 -12.439 -3.541 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.745 -11.607 -2.012 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -4.552 -12.884 -1.874 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -5.259 -11.712 -2.879 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -4.644 -13.146 -3.549 1.00 30.06 H new ATOM 541 N GLU A 34 -7.301 -8.345 -5.601 1.00 10.11 N ATOM 542 CA GLU A 34 -8.336 -8.357 -4.601 1.00 10.07 C ATOM 543 C GLU A 34 -9.558 -7.545 -4.990 1.00 9.32 C ATOM 544 O GLU A 34 -10.575 -7.598 -4.259 1.00 11.61 O ATOM 545 CB GLU A 34 -7.816 -7.683 -3.329 1.00 14.77 C ATOM 546 CG GLU A 34 -6.569 -8.332 -2.671 1.00 18.75 C ATOM 547 CD GLU A 34 -6.831 -9.581 -1.837 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.498 -9.431 -0.757 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.440 -10.680 -2.227 1.00 21.95 O ATOM 0 H GLU A 34 -7.009 -7.386 -5.789 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.606 -9.405 -4.473 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.579 -6.645 -3.563 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.622 -7.668 -2.595 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.858 -8.586 -3.457 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.089 -7.588 -2.035 1.00 18.75 H new ATOM 556 N GLY A 35 -9.516 -6.862 -6.138 1.00 7.22 N ATOM 557 CA GLY A 35 -10.654 -6.306 -6.819 1.00 6.29 C ATOM 558 C GLY A 35 -10.913 -4.943 -6.306 1.00 6.93 C ATOM 559 O GLY A 35 -11.874 -4.306 -6.716 1.00 7.41 O ATOM 0 H GLY A 35 -8.640 -6.682 -6.628 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.470 -6.274 -7.893 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.529 -6.937 -6.665 1.00 6.29 H new ATOM 563 N ILE A 36 -10.206 -4.499 -5.268 1.00 5.86 N ATOM 564 CA ILE A 36 -10.443 -3.331 -4.428 1.00 6.07 C ATOM 565 C ILE A 36 -10.136 -2.101 -5.143 1.00 6.36 C ATOM 566 O ILE A 36 -9.006 -1.942 -5.594 1.00 6.18 O ATOM 567 CB ILE A 36 -9.787 -3.414 -3.075 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.163 -4.699 -2.293 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.132 -2.258 -2.138 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.120 -5.004 -1.192 1.00 9.49 C ATOM 0 H ILE A 36 -9.370 -5.000 -4.966 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.510 -3.316 -4.205 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.728 -3.394 -3.332 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.148 -4.579 -1.842 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.228 -5.542 -2.981 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.619 -2.395 -1.186 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.815 -1.317 -2.589 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.209 -2.235 -1.969 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.408 -5.910 -0.659 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.141 -5.147 -1.648 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.076 -4.170 -0.492 1.00 9.49 H new ATOM 582 N PRO A 37 -11.031 -1.157 -5.316 1.00 8.65 N ATOM 583 CA PRO A 37 -10.702 0.038 -6.057 1.00 9.18 C ATOM 584 C PRO A 37 -9.518 0.926 -5.407 1.00 9.85 C ATOM 585 O PRO A 37 -9.637 1.138 -4.201 1.00 8.51 O ATOM 586 CB PRO A 37 -12.029 0.826 -6.175 1.00 11.42 C ATOM 587 CG PRO A 37 -12.849 0.311 -5.056 1.00 9.27 C ATOM 588 CD PRO A 37 -12.454 -1.100 -4.828 1.00 8.33 C ATOM 0 HA PRO A 37 -10.293 -0.230 -7.031 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.865 1.900 -6.089 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.512 0.653 -7.137 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.687 0.905 -4.157 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.910 0.378 -5.295 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.527 -1.371 -3.775 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -13.094 -1.789 -5.379 1.00 8.33 H new ATOM 596 N PRO A 38 -8.445 1.379 -6.014 1.00 8.71 N ATOM 597 CA PRO A 38 -7.466 2.236 -5.335 1.00 9.08 C ATOM 598 C PRO A 38 -7.951 3.496 -4.659 1.00 9.28 C ATOM 599 O PRO A 38 -7.353 3.891 -3.656 1.00 6.50 O ATOM 600 CB PRO A 38 -6.465 2.600 -6.467 1.00 10.31 C ATOM 601 CG PRO A 38 -6.648 1.463 -7.531 1.00 10.81 C ATOM 602 CD PRO A 38 -8.131 1.118 -7.422 1.00 12.00 C ATOM 0 HA PRO A 38 -7.072 1.681 -4.484 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.684 3.580 -6.891 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.441 2.635 -6.095 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.386 1.803 -8.533 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.017 0.602 -7.312 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.736 1.734 -8.088 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.321 0.078 -7.689 1.00 12.00 H new ATOM 610 N ASP A 39 -9.051 4.088 -5.121 1.00 11.20 N ATOM 611 CA ASP A 39 -9.567 5.277 -4.429 1.00 14.96 C ATOM 612 C ASP A 39 -10.230 4.972 -3.083 1.00 13.99 C ATOM 613 O ASP A 39 -10.580 5.888 -2.322 1.00 13.75 O ATOM 614 CB ASP A 39 -10.474 6.089 -5.289 1.00 24.16 C ATOM 615 CG ASP A 39 -9.722 6.647 -6.528 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.897 7.538 -6.266 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.912 6.152 -7.660 1.00 35.55 O ATOM 0 H ASP A 39 -9.586 3.785 -5.935 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.680 5.873 -4.212 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.314 5.477 -5.616 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.887 6.914 -4.709 1.00 24.16 H new ATOM 622 N GLN A 40 -10.394 3.708 -2.686 1.00 11.60 N ATOM 623 CA GLN A 40 -10.848 3.413 -1.287 1.00 10.76 C ATOM 624 C GLN A 40 -9.688 3.036 -0.447 1.00 8.01 C ATOM 625 O GLN A 40 -9.778 2.947 0.766 1.00 8.96 O ATOM 626 CB GLN A 40 -11.841 2.194 -1.308 1.00 11.14 C ATOM 627 CG GLN A 40 -13.182 2.579 -1.913 1.00 14.85 C ATOM 628 CD GLN A 40 -14.182 1.340 -2.014 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.869 0.228 -1.534 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.330 1.583 -2.638 1.00 18.16 N ATOM 0 H GLN A 40 -10.232 2.889 -3.271 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.333 4.302 -0.883 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.403 1.376 -1.881 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.990 1.827 -0.292 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.639 3.363 -1.308 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.023 2.996 -2.907 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.523 2.514 -3.007 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.018 0.838 -2.748 1.00 18.16 H new ATOM 639 N GLN A 41 -8.492 2.809 -1.128 1.00 6.52 N ATOM 640 CA GLN A 41 -7.309 2.225 -0.550 1.00 3.87 C ATOM 641 C GLN A 41 -6.409 3.254 0.004 1.00 4.79 C ATOM 642 O GLN A 41 -5.842 4.121 -0.657 1.00 6.34 O ATOM 643 CB GLN A 41 -6.464 1.445 -1.537 1.00 4.20 C ATOM 644 CG GLN A 41 -7.128 0.133 -2.090 1.00 3.20 C ATOM 645 CD GLN A 41 -6.097 -0.753 -2.880 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.021 -1.052 -2.437 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.408 -1.079 -4.165 1.00 7.13 N ATOM 0 H GLN A 41 -8.373 3.050 -2.112 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.702 1.558 0.217 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.223 2.095 -2.379 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.521 1.182 -1.057 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.542 -0.442 -1.262 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.960 0.394 -2.744 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.319 -0.829 -4.548 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.730 -1.574 -4.744 1.00 7.13 H new ATOM 656 N ARG A 42 -6.145 3.147 1.303 1.00 5.73 N ATOM 657 CA ARG A 42 -5.308 4.158 2.024 1.00 6.97 C ATOM 658 C ARG A 42 -4.186 3.327 2.679 1.00 7.15 C ATOM 659 O ARG A 42 -4.471 2.325 3.296 1.00 7.33 O ATOM 660 CB ARG A 42 -6.107 4.959 3.135 1.00 13.23 C ATOM 661 CG ARG A 42 -7.273 5.654 2.607 1.00 21.27 C ATOM 662 CD ARG A 42 -7.708 6.809 3.512 1.00 26.14 C ATOM 663 NE ARG A 42 -8.861 7.499 2.963 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.708 8.241 3.654 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.460 8.638 4.880 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.891 8.612 3.088 1.00 36.39 N ATOM 0 H ARG A 42 -6.485 2.386 1.891 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.948 4.919 1.332 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.425 4.268 3.915 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.440 5.683 3.603 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -7.047 6.038 1.612 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.097 4.949 2.497 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.948 6.427 4.504 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.883 7.511 3.632 1.00 26.14 H new ATOM 0 HE ARG A 42 -9.031 7.403 1.962 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.586 8.374 5.334 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.141 9.210 5.378 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -11.117 8.317 2.138 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.551 9.185 3.614 1.00 36.39 H new ATOM 680 N LEU A 43 -2.934 3.689 2.502 1.00 4.65 N ATOM 681 CA LEU A 43 -1.754 3.007 3.025 1.00 3.51 C ATOM 682 C LEU A 43 -0.995 3.739 4.151 1.00 5.56 C ATOM 683 O LEU A 43 -0.842 4.939 4.179 1.00 4.19 O ATOM 684 CB LEU A 43 -0.909 2.444 1.871 1.00 3.74 C ATOM 685 CG LEU A 43 -1.521 1.250 1.040 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.708 1.008 -0.256 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.776 -0.080 1.752 1.00 6.41 C ATOM 0 H LEU A 43 -2.690 4.516 1.957 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.104 2.145 3.593 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.695 3.260 1.181 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.045 2.115 2.282 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.527 1.613 0.831 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.148 0.181 -0.812 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.726 1.908 -0.870 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.323 0.764 0.001 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.197 -0.796 1.046 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.836 -0.468 2.145 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.476 0.075 2.573 1.00 6.41 H new ATOM 699 N ILE A 44 -0.661 2.925 5.236 1.00 4.58 N ATOM 700 CA ILE A 44 -0.021 3.439 6.472 1.00 5.55 C ATOM 701 C ILE A 44 1.239 2.598 6.754 1.00 5.46 C ATOM 702 O ILE A 44 1.152 1.390 6.831 1.00 6.04 O ATOM 703 CB ILE A 44 -1.054 3.422 7.643 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.133 4.507 7.387 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.354 3.595 9.019 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.385 4.286 8.173 1.00 13.90 C ATOM 0 H ILE A 44 -0.835 1.920 5.253 1.00 4.58 H new ATOM 0 HA ILE A 44 0.295 4.476 6.357 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.547 2.450 7.677 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.722 5.485 7.637 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.376 4.525 6.325 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.102 3.579 9.812 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.355 2.781 9.172 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.177 4.547 9.040 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.100 5.078 7.950 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.817 3.322 7.906 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.153 4.297 9.238 1.00 13.90 H new ATOM 718 N PHE A 45 2.383 3.249 6.902 1.00 6.75 N ATOM 719 CA PHE A 45 3.622 2.562 7.170 1.00 4.70 C ATOM 720 C PHE A 45 4.441 3.327 8.087 1.00 6.34 C ATOM 721 O PHE A 45 4.686 4.493 7.794 1.00 5.45 O ATOM 722 CB PHE A 45 4.291 2.193 5.847 1.00 5.51 C ATOM 723 CG PHE A 45 5.666 1.503 6.084 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.735 0.139 6.437 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.844 2.222 6.203 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.947 -0.529 6.618 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.107 1.591 6.324 1.00 6.64 C ATOM 728 CZ PHE A 45 8.117 0.199 6.610 1.00 6.84 C ATOM 0 H PHE A 45 2.471 4.263 6.839 1.00 6.75 H new ATOM 0 HA PHE A 45 3.444 1.619 7.687 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.640 1.527 5.281 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.431 3.091 5.244 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.815 -0.409 6.572 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.798 3.301 6.204 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.968 -1.599 6.762 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.026 2.146 6.204 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.054 -0.295 6.824 1.00 6.84 H new ATOM 738 N ALA A 46 4.854 2.688 9.206 1.00 6.53 N ATOM 739 CA ALA A 46 5.681 3.204 10.289 1.00 7.15 C ATOM 740 C ALA A 46 5.057 4.477 10.903 1.00 9.00 C ATOM 741 O ALA A 46 5.774 5.443 11.256 1.00 11.15 O ATOM 742 CB ALA A 46 7.122 3.560 9.774 1.00 8.99 C ATOM 0 H ALA A 46 4.588 1.718 9.376 1.00 6.53 H new ATOM 0 HA ALA A 46 5.742 2.422 11.046 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.720 3.943 10.601 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.595 2.666 9.368 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.053 4.319 8.995 1.00 8.99 H new ATOM 748 N GLY A 47 3.716 4.379 11.105 1.00 9.35 N ATOM 749 CA GLY A 47 2.867 5.429 11.654 1.00 11.68 C ATOM 750 C GLY A 47 2.489 6.600 10.778 1.00 11.14 C ATOM 751 O GLY A 47 1.855 7.574 11.230 1.00 13.93 O ATOM 0 H GLY A 47 3.195 3.532 10.877 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.943 4.961 11.994 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.366 5.827 12.538 1.00 11.68 H new ATOM 755 N LYS A 48 2.920 6.505 9.569 1.00 10.47 N ATOM 756 CA LYS A 48 2.755 7.567 8.632 1.00 8.82 C ATOM 757 C LYS A 48 1.814 7.092 7.505 1.00 7.68 C ATOM 758 O LYS A 48 1.962 5.996 6.926 1.00 6.47 O ATOM 759 CB LYS A 48 4.133 7.907 7.983 1.00 9.74 C ATOM 760 CG LYS A 48 5.150 8.486 8.933 1.00 14.14 C ATOM 761 CD LYS A 48 6.457 8.810 8.207 1.00 16.32 C ATOM 762 CE LYS A 48 7.217 7.496 8.042 1.00 20.04 C ATOM 763 NZ LYS A 48 8.590 7.727 7.551 1.00 23.92 N ATOM 0 H LYS A 48 3.400 5.685 9.198 1.00 10.47 H new ATOM 0 HA LYS A 48 2.348 8.440 9.143 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.544 7.000 7.540 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.972 8.614 7.169 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.751 9.391 9.392 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.344 7.779 9.739 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.256 9.263 7.236 1.00 16.32 H new ATOM 0 HD3 LYS A 48 7.047 9.527 8.778 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.254 6.972 8.997 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.683 6.850 7.345 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.080 6.815 7.449 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.553 8.205 6.628 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 9.105 8.324 8.229 1.00 23.92 H new ATOM 777 N GLN A 49 0.843 7.950 7.196 1.00 8.89 N ATOM 778 CA GLN A 49 0.003 7.802 6.056 1.00 7.18 C ATOM 779 C GLN A 49 0.684 8.243 4.783 1.00 8.23 C ATOM 780 O GLN A 49 1.398 9.205 4.632 1.00 9.70 O ATOM 781 CB GLN A 49 -1.384 8.331 6.301 1.00 11.67 C ATOM 782 CG GLN A 49 -2.402 8.017 5.164 1.00 15.82 C ATOM 783 CD GLN A 49 -3.803 8.614 5.349 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.490 8.128 6.265 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.133 9.685 4.669 1.00 20.67 N ATOM 0 H GLN A 49 0.631 8.776 7.755 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.167 6.739 5.885 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.760 7.912 7.235 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.329 9.411 6.435 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.992 8.382 4.222 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.496 6.935 5.073 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.520 10.028 3.929 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.002 10.175 4.880 1.00 20.67 H new ATOM 794 N LEU A 50 0.625 7.385 3.749 1.00 6.51 N ATOM 795 CA LEU A 50 1.574 7.469 2.695 1.00 7.41 C ATOM 796 C LEU A 50 1.015 8.238 1.524 1.00 8.27 C ATOM 797 O LEU A 50 -0.187 8.192 1.300 1.00 8.34 O ATOM 798 CB LEU A 50 2.012 6.066 2.289 1.00 7.13 C ATOM 799 CG LEU A 50 2.560 5.121 3.396 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.807 3.705 2.775 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.799 5.649 3.997 1.00 9.11 C ATOM 0 H LEU A 50 -0.070 6.646 3.647 1.00 6.51 H new ATOM 0 HA LEU A 50 2.449 8.016 3.045 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.160 5.573 1.821 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.782 6.165 1.524 1.00 7.13 H new ATOM 0 HG LEU A 50 1.823 5.051 4.196 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.192 3.033 3.542 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.869 3.310 2.384 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.533 3.784 1.965 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.152 4.962 4.766 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.562 5.753 3.226 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.600 6.623 4.444 1.00 9.11 H new ATOM 813 N GLU A 51 1.922 8.901 0.770 1.00 9.43 N ATOM 814 CA GLU A 51 1.511 9.680 -0.337 1.00 11.90 C ATOM 815 C GLU A 51 1.707 8.847 -1.609 1.00 11.49 C ATOM 816 O GLU A 51 2.784 8.213 -1.696 1.00 9.88 O ATOM 817 CB GLU A 51 2.268 10.957 -0.463 1.00 16.56 C ATOM 818 CG GLU A 51 2.265 11.877 0.725 1.00 26.06 C ATOM 819 CD GLU A 51 0.930 12.609 0.857 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.611 13.324 -0.171 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.183 12.515 1.865 1.00 32.13 O ATOM 0 H GLU A 51 2.928 8.890 0.936 1.00 9.43 H new ATOM 0 HA GLU A 51 0.465 9.947 -0.188 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.304 10.714 -0.699 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.867 11.505 -1.316 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.459 11.304 1.632 1.00 26.06 H new ATOM 0 HG3 GLU A 51 3.072 12.603 0.628 1.00 26.06 H new ATOM 828 N ASP A 52 0.792 8.953 -2.623 1.00 12.71 N ATOM 829 CA ASP A 52 0.721 8.177 -3.870 1.00 16.56 C ATOM 830 C ASP A 52 2.019 8.272 -4.699 1.00 15.83 C ATOM 831 O ASP A 52 2.560 7.278 -5.159 1.00 17.21 O ATOM 832 CB ASP A 52 -0.481 8.727 -4.633 1.00 21.05 C ATOM 833 CG ASP A 52 -1.743 8.336 -3.966 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.794 7.686 -2.899 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.770 8.679 -4.622 1.00 25.82 O ATOM 0 H ASP A 52 0.037 9.637 -2.570 1.00 12.71 H new ATOM 0 HA ASP A 52 0.607 7.114 -3.658 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.416 9.813 -4.692 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.472 8.351 -5.656 1.00 21.05 H new ATOM 840 N GLY A 53 2.615 9.483 -4.834 1.00 15.00 N ATOM 841 CA GLY A 53 3.745 9.733 -5.768 1.00 11.77 C ATOM 842 C GLY A 53 5.102 9.409 -5.220 1.00 11.10 C ATOM 843 O GLY A 53 6.125 9.576 -5.883 1.00 11.25 O ATOM 0 H GLY A 53 2.330 10.307 -4.305 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.585 9.147 -6.673 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.729 10.783 -6.061 1.00 11.77 H new ATOM 847 N ARG A 54 5.105 8.962 -3.991 1.00 8.53 N ATOM 848 CA ARG A 54 6.313 8.656 -3.275 1.00 9.05 C ATOM 849 C ARG A 54 6.729 7.226 -3.597 1.00 8.96 C ATOM 850 O ARG A 54 5.955 6.274 -3.867 1.00 11.60 O ATOM 851 CB ARG A 54 6.118 8.742 -1.739 1.00 7.97 C ATOM 852 CG ARG A 54 5.937 10.162 -1.188 1.00 9.62 C ATOM 853 CD ARG A 54 7.257 10.922 -1.124 1.00 12.20 C ATOM 854 NE ARG A 54 7.045 12.344 -0.746 1.00 18.23 N ATOM 855 CZ ARG A 54 7.473 12.897 0.398 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.320 12.344 1.233 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.058 14.165 0.667 1.00 23.38 N ATOM 0 H ARG A 54 4.254 8.798 -3.452 1.00 8.53 H new ATOM 0 HA ARG A 54 7.065 9.383 -3.580 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.246 8.148 -1.465 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.980 8.287 -1.252 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.234 10.708 -1.817 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.499 10.111 -0.191 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.918 10.446 -0.400 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.755 10.871 -2.092 1.00 12.20 H new ATOM 0 HE ARG A 54 6.539 12.940 -1.402 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.706 11.422 1.032 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.593 12.836 2.084 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.448 14.652 0.010 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.357 14.628 1.525 1.00 23.38 H new ATOM 871 N THR A 55 8.079 7.076 -3.615 1.00 9.05 N ATOM 872 CA THR A 55 8.720 5.775 -3.849 1.00 9.03 C ATOM 873 C THR A 55 8.740 4.961 -2.643 1.00 8.15 C ATOM 874 O THR A 55 8.825 5.461 -1.516 1.00 5.91 O ATOM 875 CB THR A 55 10.124 5.772 -4.414 1.00 11.15 C ATOM 876 OG1 THR A 55 10.983 6.508 -3.552 1.00 11.95 O ATOM 877 CG2 THR A 55 10.061 6.454 -5.803 1.00 11.71 C ATOM 0 H THR A 55 8.735 7.844 -3.470 1.00 9.05 H new ATOM 0 HA THR A 55 8.079 5.364 -4.629 1.00 9.03 H new ATOM 0 HB THR A 55 10.510 4.756 -4.501 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.893 6.505 -3.916 1.00 11.95 H new ATOM 0 HG21 THR A 55 11.057 6.472 -6.245 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.386 5.896 -6.452 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.696 7.475 -5.691 1.00 11.71 H new ATOM 885 N LEU A 56 8.748 3.609 -2.766 1.00 6.91 N ATOM 886 CA LEU A 56 8.893 2.700 -1.615 1.00 8.29 C ATOM 887 C LEU A 56 10.167 2.976 -0.812 1.00 8.05 C ATOM 888 O LEU A 56 10.199 3.054 0.421 1.00 10.17 O ATOM 889 CB LEU A 56 8.914 1.182 -2.077 1.00 6.60 C ATOM 890 CG LEU A 56 7.585 0.542 -2.073 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.541 1.120 -3.075 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.681 -0.932 -2.429 1.00 8.64 C ATOM 0 H LEU A 56 8.655 3.128 -3.661 1.00 6.91 H new ATOM 0 HA LEU A 56 8.027 2.885 -0.980 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.333 1.123 -3.082 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.580 0.621 -1.421 1.00 6.60 H new ATOM 0 HG LEU A 56 7.245 0.733 -1.055 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.604 0.571 -2.981 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.368 2.173 -2.853 1.00 9.85 H new ATOM 0 HD13 LEU A 56 6.919 1.021 -4.092 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.685 -1.375 -2.417 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.114 -1.039 -3.424 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.313 -1.442 -1.702 1.00 8.64 H new ATOM 904 N SER A 57 11.312 3.226 -1.451 1.00 8.92 N ATOM 905 CA SER A 57 12.571 3.600 -0.780 1.00 9.00 C ATOM 906 C SER A 57 12.556 4.863 0.032 1.00 9.44 C ATOM 907 O SER A 57 13.197 4.947 1.111 1.00 10.91 O ATOM 908 CB SER A 57 13.848 3.526 -1.679 1.00 10.32 C ATOM 909 OG SER A 57 13.586 4.344 -2.806 1.00 13.59 O ATOM 0 H SER A 57 11.398 3.175 -2.466 1.00 8.92 H new ATOM 0 HA SER A 57 12.641 2.794 -0.050 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.726 3.879 -1.138 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.052 2.499 -1.982 1.00 10.32 H new ATOM 0 HG SER A 57 14.361 4.334 -3.405 1.00 13.59 H new ATOM 915 N ASP A 58 11.771 5.937 -0.388 1.00 9.11 N ATOM 916 CA ASP A 58 11.753 7.189 0.380 1.00 7.91 C ATOM 917 C ASP A 58 11.188 7.005 1.784 1.00 9.12 C ATOM 918 O ASP A 58 11.672 7.567 2.780 1.00 8.61 O ATOM 919 CB ASP A 58 10.927 8.269 -0.460 1.00 8.41 C ATOM 920 CG ASP A 58 11.162 9.616 0.122 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.328 10.095 0.098 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.201 10.258 0.569 1.00 10.05 O ATOM 0 H ASP A 58 11.180 5.932 -1.219 1.00 9.11 H new ATOM 0 HA ASP A 58 12.775 7.536 0.529 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.237 8.251 -1.505 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.864 8.030 -0.439 1.00 8.41 H new ATOM 927 N TYR A 59 10.168 6.128 1.869 1.00 7.97 N ATOM 928 CA TYR A 59 9.475 5.722 3.055 1.00 8.45 C ATOM 929 C TYR A 59 10.077 4.519 3.700 1.00 10.98 C ATOM 930 O TYR A 59 9.518 4.030 4.703 1.00 12.95 O ATOM 931 CB TYR A 59 7.989 5.340 2.725 1.00 7.94 C ATOM 932 CG TYR A 59 7.116 6.596 2.576 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.026 7.564 3.633 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.232 6.700 1.494 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.059 8.626 3.572 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.322 7.734 1.463 1.00 6.52 C ATOM 937 CZ TYR A 59 5.272 8.687 2.438 1.00 6.76 C ATOM 938 OH TYR A 59 4.223 9.606 2.391 1.00 7.63 O ATOM 0 H TYR A 59 9.799 5.666 1.038 1.00 7.97 H new ATOM 0 HA TYR A 59 9.541 6.575 3.730 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.956 4.758 1.804 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.589 4.707 3.516 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.691 7.494 4.481 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.264 5.977 0.692 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.953 9.342 4.374 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.625 7.792 0.640 1.00 6.52 H new ATOM 0 HH TYR A 59 4.362 10.223 1.643 1.00 7.63 H new ATOM 948 N ASN A 60 11.290 4.038 3.248 1.00 12.38 N ATOM 949 CA ASN A 60 12.130 2.957 3.893 1.00 13.94 C ATOM 950 C ASN A 60 11.386 1.632 3.939 1.00 14.16 C ATOM 951 O ASN A 60 11.585 0.779 4.831 1.00 14.26 O ATOM 952 CB ASN A 60 12.691 3.293 5.301 1.00 19.23 C ATOM 953 CG ASN A 60 13.417 4.594 5.296 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.862 5.602 5.708 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.698 4.591 4.903 1.00 24.09 N ATOM 0 H ASN A 60 11.723 4.403 2.399 1.00 12.38 H new ATOM 0 HA ASN A 60 13.001 2.882 3.242 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.874 3.333 6.021 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.364 2.499 5.626 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.245 5.451 4.942 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.126 3.729 4.565 1.00 24.09 H new ATOM 962 N ILE A 61 10.595 1.432 2.853 1.00 11.08 N ATOM 963 CA ILE A 61 9.838 0.206 2.674 1.00 11.78 C ATOM 964 C ILE A 61 10.759 -0.715 1.887 1.00 13.74 C ATOM 965 O ILE A 61 11.517 -0.223 1.048 1.00 14.60 O ATOM 966 CB ILE A 61 8.468 0.364 1.970 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.477 1.290 2.765 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.844 -1.033 1.714 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.459 1.900 1.918 1.00 11.42 C ATOM 0 H ILE A 61 10.478 2.112 2.102 1.00 11.08 H new ATOM 0 HA ILE A 61 9.559 -0.187 3.652 1.00 11.78 H new ATOM 0 HB ILE A 61 8.645 0.860 1.016 1.00 11.80 H new ATOM 0 HG12 ILE A 61 6.989 0.705 3.545 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.045 2.076 3.264 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.880 -0.916 1.219 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.510 -1.618 1.079 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.703 -1.548 2.664 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.807 2.527 2.527 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.940 2.511 1.154 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.868 1.119 1.439 1.00 11.42 H new ATOM 981 N GLN A 62 10.879 -2.043 2.321 1.00 13.97 N ATOM 982 CA GLN A 62 12.084 -2.746 2.115 1.00 15.52 C ATOM 983 C GLN A 62 11.785 -4.250 2.234 1.00 13.94 C ATOM 984 O GLN A 62 10.619 -4.633 2.394 1.00 12.15 O ATOM 985 CB GLN A 62 13.171 -2.182 2.986 1.00 19.53 C ATOM 986 CG GLN A 62 12.927 -2.343 4.545 1.00 26.38 C ATOM 987 CD GLN A 62 14.084 -1.928 5.475 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.997 -2.749 5.703 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.071 -0.693 5.973 1.00 32.71 N ATOM 0 H GLN A 62 10.144 -2.570 2.792 1.00 13.97 H new ATOM 0 HA GLN A 62 12.491 -2.616 1.112 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.112 -2.668 2.728 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.286 -1.122 2.758 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.048 -1.757 4.814 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.688 -3.387 4.746 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.299 -0.063 5.754 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.833 -0.377 6.573 1.00 32.71 H new ATOM 998 N LYS A 63 12.817 -5.170 2.099 1.00 11.73 N ATOM 999 CA LYS A 63 12.593 -6.643 2.063 1.00 11.97 C ATOM 1000 C LYS A 63 11.647 -7.135 3.095 1.00 10.41 C ATOM 1001 O LYS A 63 11.923 -7.064 4.301 1.00 9.59 O ATOM 1002 CB LYS A 63 13.879 -7.492 2.168 1.00 13.73 C ATOM 1003 CG LYS A 63 13.731 -9.039 2.337 1.00 16.98 C ATOM 1004 CD LYS A 63 15.163 -9.614 2.456 1.00 20.19 C ATOM 1005 CE LYS A 63 15.411 -11.113 2.871 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.413 -11.894 2.068 1.00 25.97 N ATOM 0 H LYS A 63 13.797 -4.902 2.015 1.00 11.73 H new ATOM 0 HA LYS A 63 12.159 -6.778 1.072 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.472 -7.310 1.272 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.457 -7.118 3.014 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.144 -9.277 3.224 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.210 -9.473 1.484 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.645 -9.468 1.490 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.696 -8.993 3.176 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.431 -11.424 2.647 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.261 -11.259 3.941 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 14.658 -12.904 2.097 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 13.463 -11.757 2.467 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.425 -11.563 1.082 1.00 25.97 H new ATOM 1020 N GLU A 64 10.517 -7.587 2.729 1.00 10.04 N ATOM 1021 CA GLU A 64 9.397 -8.105 3.535 1.00 10.94 C ATOM 1022 C GLU A 64 8.805 -7.206 4.632 1.00 9.74 C ATOM 1023 O GLU A 64 8.431 -7.560 5.717 1.00 9.42 O ATOM 1024 CB GLU A 64 9.822 -9.530 4.002 1.00 18.31 C ATOM 1025 CG GLU A 64 9.839 -10.600 2.853 1.00 24.16 C ATOM 1026 CD GLU A 64 10.632 -11.842 3.218 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.198 -12.537 4.192 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.710 -12.037 2.664 1.00 31.72 O ATOM 0 H GLU A 64 10.287 -7.624 1.736 1.00 10.04 H new ATOM 0 HA GLU A 64 8.513 -8.135 2.898 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.815 -9.474 4.447 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.140 -9.863 4.785 1.00 18.31 H new ATOM 0 HG2 GLU A 64 8.815 -10.886 2.614 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.264 -10.154 1.954 1.00 24.16 H new ATOM 1035 N SER A 65 8.787 -5.867 4.384 1.00 6.85 N ATOM 1036 CA SER A 65 8.082 -4.823 5.169 1.00 6.90 C ATOM 1037 C SER A 65 6.589 -5.121 5.333 1.00 4.72 C ATOM 1038 O SER A 65 6.026 -5.819 4.515 1.00 3.91 O ATOM 1039 CB SER A 65 8.260 -3.450 4.435 1.00 7.28 C ATOM 1040 OG SER A 65 9.529 -2.886 4.718 1.00 10.56 O ATOM 0 H SER A 65 9.290 -5.470 3.590 1.00 6.85 H new ATOM 0 HA SER A 65 8.516 -4.799 6.169 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.152 -3.591 3.360 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.474 -2.762 4.747 1.00 7.28 H new ATOM 0 HG SER A 65 9.417 -1.954 4.999 1.00 10.56 H new ATOM 1046 N THR A 66 6.036 -4.555 6.369 1.00 4.48 N ATOM 1047 CA THR A 66 4.614 -4.751 6.556 1.00 3.80 C ATOM 1048 C THR A 66 3.938 -3.409 6.438 1.00 4.60 C ATOM 1049 O THR A 66 4.045 -2.540 7.244 1.00 5.33 O ATOM 1050 CB THR A 66 4.272 -5.300 7.964 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.943 -6.509 8.181 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.749 -5.613 8.002 1.00 3.40 C ATOM 0 H THR A 66 6.511 -3.983 7.067 1.00 4.48 H new ATOM 0 HA THR A 66 4.279 -5.468 5.807 1.00 3.80 H new ATOM 0 HB THR A 66 4.560 -4.566 8.717 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.723 -6.849 9.073 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.482 -6.002 8.985 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.185 -4.701 7.807 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.511 -6.356 7.241 1.00 3.40 H new ATOM 1060 N LEU A 67 3.131 -3.259 5.384 1.00 4.17 N ATOM 1061 CA LEU A 67 2.281 -2.138 5.127 1.00 3.85 C ATOM 1062 C LEU A 67 0.879 -2.380 5.758 1.00 3.80 C ATOM 1063 O LEU A 67 0.446 -3.525 5.919 1.00 5.54 O ATOM 1064 CB LEU A 67 2.074 -1.877 3.572 1.00 7.18 C ATOM 1065 CG LEU A 67 3.371 -1.626 2.683 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.941 -1.140 1.245 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.303 -0.617 3.283 1.00 11.66 C ATOM 0 H LEU A 67 3.064 -3.970 4.656 1.00 4.17 H new ATOM 0 HA LEU A 67 2.770 -1.269 5.567 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.543 -2.734 3.156 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.420 -1.012 3.462 1.00 7.18 H new ATOM 0 HG LEU A 67 3.906 -2.574 2.629 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.830 -0.969 0.638 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.321 -1.903 0.774 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.375 -0.213 1.329 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.168 -0.488 2.632 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.786 0.336 3.392 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.634 -0.964 4.262 1.00 11.66 H new ATOM 1079 N HIS A 68 0.105 -1.332 6.023 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.287 -1.473 6.595 1.00 4.17 C ATOM 1081 C HIS A 68 -2.287 -0.881 5.690 1.00 5.32 C ATOM 1082 O HIS A 68 -2.077 0.262 5.252 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.386 -0.792 7.955 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.469 -1.449 8.975 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.826 -1.032 9.060 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.536 -2.631 9.617 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.461 -2.001 9.711 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.699 -2.968 10.081 1.00 16.30 N ATOM 0 H HIS A 68 0.391 -0.366 5.861 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.487 -2.538 6.709 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.125 0.262 7.855 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.416 -0.834 8.310 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.432 -3.221 9.744 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.522 -1.978 9.911 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.961 -3.802 10.606 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.385 -1.599 5.318 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.386 -1.115 4.418 1.00 3.97 C ATOM 1098 C LEU A 69 -5.580 -0.774 5.163 1.00 5.07 C ATOM 1099 O LEU A 69 -6.182 -1.535 5.904 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.690 -2.322 3.505 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.834 -2.079 2.435 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.406 -1.119 1.336 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.202 -3.452 1.879 1.00 9.96 C ATOM 0 H LEU A 69 -3.571 -2.542 5.660 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.065 -0.231 3.867 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.776 -2.602 2.981 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.971 -3.170 4.130 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.696 -1.602 2.901 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.225 -0.987 0.629 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.146 -0.156 1.775 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.539 -1.526 0.815 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.990 -3.343 1.134 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.325 -3.904 1.417 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.555 -4.090 2.689 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.057 0.468 4.817 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.293 1.001 5.364 1.00 6.26 C ATOM 1117 C VAL A 70 -8.178 1.339 4.219 1.00 9.22 C ATOM 1118 O VAL A 70 -7.898 2.167 3.359 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.062 2.278 6.188 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.411 2.903 6.711 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.218 1.930 7.432 1.00 8.54 C ATOM 0 H VAL A 70 -5.586 1.093 4.163 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.732 0.253 6.025 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.564 2.994 5.535 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.196 3.803 7.287 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.046 3.159 5.863 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.925 2.180 7.345 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.050 2.831 8.021 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.748 1.194 8.037 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.259 1.518 7.117 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.307 0.619 4.185 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.373 0.803 3.215 1.00 16.06 C ATOM 1133 C LEU A 71 -11.451 1.772 3.687 1.00 18.09 C ATOM 1134 O LEU A 71 -12.108 1.600 4.710 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.973 -0.602 2.874 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.963 -1.571 2.228 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.722 -2.801 1.691 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.117 -0.954 1.142 1.00 19.57 C ATOM 0 H LEU A 71 -9.501 -0.126 4.854 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.952 1.261 2.320 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.361 -1.052 3.788 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.819 -0.471 2.199 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.258 -1.859 3.008 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.016 -3.493 1.232 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.235 -3.299 2.513 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.452 -2.482 0.948 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.435 -1.704 0.742 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.761 -0.587 0.343 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.543 -0.125 1.555 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.607 2.864 2.932 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.472 3.917 3.379 1.00 25.83 C ATOM 1152 C ARG A 72 -12.920 4.712 2.134 1.00 27.74 C ATOM 1153 O ARG A 72 -12.162 5.054 1.239 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.718 4.756 4.487 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.522 5.887 5.154 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.840 6.586 6.347 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.638 7.782 6.659 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.237 8.707 7.540 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.159 8.446 8.295 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.971 9.804 7.753 1.00 35.02 N ATOM 0 H ARG A 72 -11.151 3.024 2.034 1.00 21.47 H new ATOM 0 HA ARG A 72 -13.382 3.558 3.860 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -11.382 4.071 5.265 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.825 5.191 4.038 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.749 6.639 4.399 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -13.474 5.478 5.493 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.792 5.919 7.208 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.815 6.861 6.098 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.532 7.912 6.185 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.665 7.560 8.190 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.833 9.134 8.974 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.843 9.941 7.243 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.659 10.504 8.426 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.215 5.128 2.120 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.730 5.979 1.113 1.00 30.76 C ATOM 1176 C LEU A 73 -14.300 7.362 1.348 1.00 32.18 C ATOM 1177 O LEU A 73 -14.280 7.821 2.492 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.310 6.009 1.024 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.968 4.658 0.611 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.447 4.621 1.005 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.724 4.365 -0.865 1.00 29.11 C ATOM 0 H LEU A 73 -14.900 4.859 2.826 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.340 5.568 0.182 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.709 6.310 1.993 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.605 6.775 0.306 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.491 3.850 1.165 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.880 3.667 0.704 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -18.539 4.737 2.085 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.977 5.433 0.507 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.192 3.417 -1.130 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.153 5.164 -1.470 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.652 4.304 -1.052 1.00 29.11 H new ATOM 1193 N ARG A 74 -13.919 8.111 0.293 1.00 33.82 N ATOM 1194 CA ARG A 74 -13.417 9.481 0.457 1.00 35.33 C ATOM 1195 C ARG A 74 -14.496 10.476 0.820 1.00 36.22 C ATOM 1196 O ARG A 74 -14.258 11.581 1.240 1.00 36.70 O ATOM 1197 CB ARG A 74 -12.706 9.966 -0.831 1.00 36.91 C ATOM 1198 CG ARG A 74 -11.837 11.245 -0.743 1.00 38.62 C ATOM 1199 CD ARG A 74 -11.377 11.649 -2.086 1.00 39.75 C ATOM 1200 NE ARG A 74 -10.366 12.744 -1.924 1.00 41.13 N ATOM 1201 CZ ARG A 74 -9.547 13.181 -2.928 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -9.425 12.582 -4.055 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -8.876 14.326 -2.713 1.00 41.93 N ATOM 0 H ARG A 74 -13.951 7.788 -0.674 1.00 33.82 H new ATOM 0 HA ARG A 74 -12.712 9.436 1.287 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -12.071 9.155 -1.188 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -13.469 10.132 -1.591 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -12.412 12.053 -0.291 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -10.978 11.065 -0.097 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -10.937 10.800 -2.609 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -12.218 11.994 -2.688 1.00 39.75 H new ATOM 0 HE ARG A 74 -10.284 13.190 -1.010 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -9.956 11.731 -4.240 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -8.797 12.957 -4.766 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -8.991 14.827 -1.832 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -8.252 14.694 -3.431 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.722 10.093 0.728 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.857 10.840 1.183 1.00 36.07 C ATOM 1219 C GLY A 75 -17.189 10.801 2.688 1.00 36.16 C ATOM 1220 O GLY A 75 -18.102 11.542 3.072 1.00 36.26 O ATOM 0 H GLY A 75 -15.981 9.199 0.310 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.707 11.882 0.900 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.732 10.485 0.638 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.523 9.965 3.502 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.716 9.778 4.947 1.00 36.19 C ATOM 1226 C GLY A 76 -15.404 9.594 5.648 1.00 36.20 C ATOM 1227 O GLY A 76 -15.164 8.476 6.128 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.641 10.598 5.819 1.00 0.00 O ATOM 0 H GLY A 76 -15.785 9.361 3.141 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -17.236 10.642 5.362 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -17.351 8.909 5.123 1.00 36.19 H new TER 1232 GLY A 76