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 7 THR OG1 : rot 180:sc= 0.233 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0374 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 178:sc= 1.19 (180deg=-0.000431) USER MOD Set 2.2: A 12 THR OG1 : rot 170:sc= 1.01 USER MOD Single : A 1 MET CE :methyl -179:sc= 0 (180deg=-0.0025) USER MOD Single : A 1 MET N :NH3+ -172:sc= 1.29 (180deg=1.19) USER MOD Single : A 2 GLN : amide:sc= -0.31 X(o=-0.31,f=0.057) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -48:sc= 0.229 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0349 USER MOD Single : A 22 THR OG1 : rot -170:sc= 0.374 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 2.42 (180deg=2.31) USER MOD Single : A 29 LYS NZ :NH3+ -111:sc= 0.405 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.74 X(o=-0.74,f=-0.77) USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= -0.0641 (180deg=-0.205) USER MOD Single : A 40 GLN : amide:sc= 0.125 K(o=0.13,f=-7.7!) USER MOD Single : A 41 GLN : amide:sc= 0.697 K(o=0.7,f=-2.3!) 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=-0.22) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.213 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.104 X(o=0.1,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -110:sc= 1.23 (180deg=0.204) USER MOD Single : A 65 SER OG : rot -120:sc= 0.211 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=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.375 -4.526 -3.270 1.00 0.78 N ATOM 2 CA MET A 1 12.776 -4.496 -1.918 1.00 0.70 C ATOM 3 C MET A 1 11.406 -5.078 -1.847 1.00 0.62 C ATOM 4 O MET A 1 10.457 -4.520 -2.395 1.00 0.68 O ATOM 5 CB MET A 1 12.772 -3.023 -1.476 1.00 0.75 C ATOM 6 CG MET A 1 12.262 -2.860 -0.042 1.00 0.79 C ATOM 7 SD MET A 1 12.588 -1.199 0.621 1.00 1.10 S ATOM 8 CE MET A 1 10.896 -0.612 0.923 1.00 0.84 C ATOM 0 H1 MET A 1 14.371 -4.232 -3.215 1.00 0.78 H new ATOM 0 H2 MET A 1 13.320 -5.491 -3.653 1.00 0.78 H new ATOM 0 H3 MET A 1 12.856 -3.876 -3.894 1.00 0.78 H new ATOM 0 HA MET A 1 13.369 -5.124 -1.253 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.781 -2.619 -1.551 1.00 0.75 H new ATOM 0 HB3 MET A 1 12.145 -2.442 -2.153 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.190 -3.055 -0.015 1.00 0.79 H new ATOM 0 HG3 MET A 1 12.738 -3.604 0.597 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.928 0.404 1.315 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.335 -0.623 -0.011 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.408 -1.265 1.647 1.00 0.84 H new ATOM 20 N GLN A 2 11.212 -6.225 -1.171 1.00 0.59 N ATOM 21 CA GLN A 2 9.969 -6.932 -1.179 1.00 0.56 C ATOM 22 C GLN A 2 9.186 -6.566 0.035 1.00 0.50 C ATOM 23 O GLN A 2 9.618 -7.027 1.090 1.00 0.60 O ATOM 24 CB GLN A 2 10.274 -8.438 -1.110 1.00 0.71 C ATOM 25 CG GLN A 2 9.004 -9.276 -1.271 1.00 1.15 C ATOM 26 CD GLN A 2 9.260 -10.767 -1.109 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.547 -11.431 -0.359 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.337 -11.230 -1.800 1.00 1.72 N ATOM 0 H GLN A 2 11.935 -6.671 -0.606 1.00 0.59 H new ATOM 0 HA GLN A 2 9.405 -6.683 -2.078 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.987 -8.702 -1.891 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.746 -8.671 -0.156 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.267 -8.956 -0.535 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.573 -9.090 -2.255 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.868 -10.599 -2.400 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.613 -12.208 -1.718 1.00 1.72 H new ATOM 37 N ILE A 3 8.151 -5.722 -0.126 1.00 0.44 N ATOM 38 CA ILE A 3 7.241 -5.355 0.914 1.00 0.42 C ATOM 39 C ILE A 3 6.009 -6.194 0.899 1.00 0.40 C ATOM 40 O ILE A 3 5.731 -6.948 -0.032 1.00 0.50 O ATOM 41 CB ILE A 3 6.958 -3.885 0.997 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.373 -3.349 -0.320 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.277 -3.195 1.389 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.557 -2.067 -0.160 1.00 0.72 C ATOM 0 H ILE A 3 7.940 -5.277 -1.019 1.00 0.44 H new ATOM 0 HA ILE A 3 7.759 -5.575 1.847 1.00 0.42 H new ATOM 0 HB ILE A 3 6.197 -3.675 1.749 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.188 -3.164 -1.019 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.740 -4.117 -0.764 1.00 0.55 H new ATOM 0 HG21 ILE A 3 8.117 -2.119 1.461 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.615 -3.577 2.352 1.00 0.61 H new ATOM 0 HG23 ILE A 3 9.034 -3.399 0.632 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.179 -1.753 -1.133 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.719 -2.250 0.513 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.190 -1.282 0.254 1.00 0.72 H new ATOM 56 N PHE A 4 5.245 -6.134 2.004 1.00 0.37 N ATOM 57 CA PHE A 4 3.991 -6.798 2.180 1.00 0.38 C ATOM 58 C PHE A 4 2.860 -5.849 2.382 1.00 0.39 C ATOM 59 O PHE A 4 3.039 -4.781 2.965 1.00 0.60 O ATOM 60 CB PHE A 4 4.086 -7.723 3.404 1.00 0.45 C ATOM 61 CG PHE A 4 5.105 -8.786 3.179 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.996 -9.752 2.207 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.225 -8.722 3.974 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.985 -10.691 2.032 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.228 -9.649 3.812 1.00 1.40 C ATOM 66 CZ PHE A 4 7.045 -10.668 2.908 1.00 0.85 C ATOM 0 H PHE A 4 5.519 -5.590 2.822 1.00 0.37 H new ATOM 0 HA PHE A 4 3.788 -7.361 1.269 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.349 -7.141 4.287 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.115 -8.178 3.599 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.122 -9.774 1.573 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.317 -7.948 4.722 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.931 -11.419 1.236 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.141 -9.578 4.384 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.758 -11.479 2.885 1.00 0.85 H new ATOM 76 N VAL A 5 1.704 -6.070 1.731 1.00 0.35 N ATOM 77 CA VAL A 5 0.454 -5.376 1.767 1.00 0.35 C ATOM 78 C VAL A 5 -0.629 -6.248 2.302 1.00 0.35 C ATOM 79 O VAL A 5 -1.200 -7.030 1.543 1.00 0.46 O ATOM 80 CB VAL A 5 0.124 -4.749 0.446 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.102 -3.840 0.638 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.309 -3.858 0.038 1.00 0.56 C ATOM 0 H VAL A 5 1.644 -6.856 1.083 1.00 0.35 H new ATOM 0 HA VAL A 5 0.547 -4.544 2.465 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.073 -5.513 -0.306 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.361 -3.372 -0.312 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.944 -4.435 0.991 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.871 -3.068 1.372 1.00 0.58 H new ATOM 0 HG21 VAL A 5 1.097 -3.387 -0.922 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.462 -3.088 0.794 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.209 -4.467 -0.047 1.00 0.56 H new ATOM 92 N LYS A 6 -0.985 -6.133 3.593 1.00 0.36 N ATOM 93 CA LYS A 6 -2.023 -6.924 4.179 1.00 0.39 C ATOM 94 C LYS A 6 -3.381 -6.351 3.964 1.00 0.46 C ATOM 95 O LYS A 6 -3.588 -5.140 4.005 1.00 0.53 O ATOM 96 CB LYS A 6 -1.718 -7.125 5.674 1.00 0.54 C ATOM 97 CG LYS A 6 -1.055 -8.445 6.074 1.00 1.22 C ATOM 98 CD LYS A 6 -1.045 -8.850 7.550 1.00 1.37 C ATOM 99 CE LYS A 6 0.005 -9.935 7.798 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.357 -11.198 7.116 1.00 2.09 N ATOM 0 H LYS A 6 -0.545 -5.480 4.242 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.037 -7.892 3.678 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.074 -6.309 6.002 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.653 -7.034 6.226 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.546 -9.243 5.517 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.020 -8.410 5.735 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.832 -7.980 8.171 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.030 -9.215 7.840 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.977 -9.592 7.442 1.00 1.93 H new ATOM 0 HE3 LYS A 6 0.102 -10.112 8.869 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.390 -11.904 7.274 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.256 -11.554 7.498 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.459 -11.025 6.096 1.00 2.09 H new ATOM 114 N THR A 7 -4.313 -7.239 3.574 1.00 0.58 N ATOM 115 CA THR A 7 -5.665 -6.807 3.405 1.00 0.78 C ATOM 116 C THR A 7 -6.390 -6.805 4.706 1.00 0.94 C ATOM 117 O THR A 7 -5.777 -7.102 5.730 1.00 0.99 O ATOM 118 CB THR A 7 -6.446 -7.477 2.314 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.729 -8.849 2.544 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.670 -7.279 1.000 1.00 0.92 C ATOM 0 H THR A 7 -4.140 -8.225 3.381 1.00 0.58 H new ATOM 0 HA THR A 7 -5.580 -5.782 3.043 1.00 0.78 H new ATOM 0 HB THR A 7 -7.430 -7.011 2.272 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.241 -9.208 1.789 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.211 -7.755 0.183 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.567 -6.213 0.795 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.681 -7.728 1.090 1.00 0.92 H new ATOM 128 N LEU A 8 -7.706 -6.527 4.735 1.00 1.17 N ATOM 129 CA LEU A 8 -8.479 -6.698 5.926 1.00 1.39 C ATOM 130 C LEU A 8 -8.908 -8.109 6.137 1.00 1.44 C ATOM 131 O LEU A 8 -8.952 -8.629 7.251 1.00 1.60 O ATOM 132 CB LEU A 8 -9.731 -5.812 5.807 1.00 1.66 C ATOM 133 CG LEU A 8 -10.750 -5.924 6.955 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.270 -5.439 8.332 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.006 -5.142 6.538 1.00 2.43 C ATOM 0 H LEU A 8 -8.235 -6.184 3.933 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.857 -6.419 6.777 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.410 -4.773 5.733 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.237 -6.057 4.873 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.937 -6.988 7.099 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.070 -5.566 9.062 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.402 -6.021 8.641 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.997 -4.385 8.272 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.751 -5.201 7.331 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.744 -4.099 6.363 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.415 -5.571 5.623 1.00 2.43 H new ATOM 147 N THR A 9 -9.328 -8.770 5.044 1.00 1.41 N ATOM 148 CA THR A 9 -9.799 -10.108 5.223 1.00 1.51 C ATOM 149 C THR A 9 -8.768 -11.155 5.470 1.00 1.37 C ATOM 150 O THR A 9 -8.974 -12.134 6.186 1.00 1.62 O ATOM 151 CB THR A 9 -10.637 -10.433 4.022 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.916 -10.177 2.826 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.864 -9.504 4.033 1.00 2.08 C ATOM 0 H THR A 9 -9.344 -8.407 4.091 1.00 1.41 H new ATOM 0 HA THR A 9 -10.366 -10.128 6.154 1.00 1.51 H new ATOM 0 HB THR A 9 -10.920 -11.485 4.058 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.477 -10.396 2.053 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.492 -9.720 3.168 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.436 -9.668 4.946 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.535 -8.466 3.992 1.00 2.08 H new ATOM 161 N GLY A 10 -7.515 -10.876 5.068 1.00 1.18 N ATOM 162 CA GLY A 10 -6.458 -11.714 5.542 1.00 1.22 C ATOM 163 C GLY A 10 -5.320 -12.005 4.627 1.00 0.99 C ATOM 164 O GLY A 10 -4.413 -12.766 4.962 1.00 1.31 O ATOM 0 H GLY A 10 -7.242 -10.113 4.449 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.050 -11.256 6.443 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.897 -12.666 5.839 1.00 1.22 H new ATOM 168 N LYS A 11 -5.331 -11.469 3.392 1.00 0.73 N ATOM 169 CA LYS A 11 -4.385 -11.776 2.365 1.00 0.60 C ATOM 170 C LYS A 11 -3.196 -10.878 2.338 1.00 0.51 C ATOM 171 O LYS A 11 -3.332 -9.660 2.438 1.00 0.63 O ATOM 172 CB LYS A 11 -4.976 -11.612 0.956 1.00 0.75 C ATOM 173 CG LYS A 11 -4.285 -12.390 -0.165 1.00 0.87 C ATOM 174 CD LYS A 11 -4.689 -11.879 -1.549 1.00 1.04 C ATOM 175 CE LYS A 11 -3.989 -12.500 -2.760 1.00 1.30 C ATOM 176 NZ LYS A 11 -3.899 -13.976 -2.772 1.00 1.40 N ATOM 0 H LYS A 11 -6.033 -10.790 3.097 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.109 -12.803 2.606 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.023 -11.914 0.987 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -4.958 -10.553 0.699 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.204 -12.309 -0.050 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.536 -13.447 -0.081 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.762 -12.032 -1.665 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -4.516 -10.803 -1.575 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.513 -12.181 -3.661 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -2.979 -12.094 -2.818 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -3.408 -14.287 -3.634 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -3.370 -14.298 -1.937 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.856 -14.382 -2.753 1.00 1.40 H new ATOM 190 N THR A 12 -1.980 -11.453 2.375 1.00 0.49 N ATOM 191 CA THR A 12 -0.759 -10.716 2.276 1.00 0.48 C ATOM 192 C THR A 12 -0.272 -10.702 0.868 1.00 0.52 C ATOM 193 O THR A 12 0.059 -11.762 0.338 1.00 0.72 O ATOM 194 CB THR A 12 0.300 -11.381 3.103 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.150 -11.608 4.431 1.00 0.77 O ATOM 196 CG2 THR A 12 1.518 -10.493 3.410 1.00 0.78 C ATOM 0 H THR A 12 -1.843 -12.459 2.477 1.00 0.49 H new ATOM 0 HA THR A 12 -0.951 -9.700 2.623 1.00 0.48 H new ATOM 0 HB THR A 12 0.537 -12.262 2.507 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.491 -12.182 4.900 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.234 -11.053 4.012 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.990 -10.187 2.476 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.195 -9.609 3.960 1.00 0.78 H new ATOM 204 N ILE A 13 -0.349 -9.518 0.234 1.00 0.48 N ATOM 205 CA ILE A 13 -0.032 -9.323 -1.146 1.00 0.55 C ATOM 206 C ILE A 13 1.422 -9.002 -1.096 1.00 0.51 C ATOM 207 O ILE A 13 1.707 -8.185 -0.223 1.00 0.56 O ATOM 208 CB ILE A 13 -0.778 -8.236 -1.864 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.303 -8.315 -1.674 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.422 -8.266 -3.360 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.091 -7.180 -2.325 1.00 1.55 C ATOM 0 H ILE A 13 -0.644 -8.662 0.703 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.315 -10.206 -1.719 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.465 -7.290 -1.422 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.657 -9.263 -2.080 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.522 -8.324 -0.606 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.965 -7.476 -3.879 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.650 -8.110 -3.482 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.699 -9.233 -3.780 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.155 -7.322 -2.137 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.772 -6.227 -1.903 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.909 -7.180 -3.400 1.00 1.55 H new ATOM 223 N THR A 14 2.265 -9.544 -1.993 1.00 0.55 N ATOM 224 CA THR A 14 3.682 -9.363 -1.923 1.00 0.54 C ATOM 225 C THR A 14 4.026 -8.484 -3.076 1.00 0.55 C ATOM 226 O THR A 14 3.652 -8.781 -4.209 1.00 0.72 O ATOM 227 CB THR A 14 4.402 -10.678 -1.986 1.00 0.67 C ATOM 228 OG1 THR A 14 4.348 -11.510 -0.837 1.00 1.08 O ATOM 229 CG2 THR A 14 5.922 -10.449 -1.994 1.00 1.03 C ATOM 0 H THR A 14 1.958 -10.117 -2.779 1.00 0.55 H new ATOM 0 HA THR A 14 3.988 -8.912 -0.979 1.00 0.54 H new ATOM 0 HB THR A 14 3.919 -11.128 -2.853 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.565 -10.982 -0.040 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.434 -11.410 -2.040 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.195 -9.850 -2.863 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.216 -9.924 -1.085 1.00 1.03 H new ATOM 237 N LEU A 15 4.778 -7.382 -2.905 1.00 0.50 N ATOM 238 CA LEU A 15 4.985 -6.421 -3.944 1.00 0.55 C ATOM 239 C LEU A 15 6.451 -6.152 -3.937 1.00 0.52 C ATOM 240 O LEU A 15 7.054 -5.720 -2.957 1.00 0.58 O ATOM 241 CB LEU A 15 4.128 -5.182 -3.631 1.00 0.69 C ATOM 242 CG LEU A 15 2.620 -5.382 -3.855 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.819 -4.102 -3.560 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.285 -5.903 -5.264 1.00 1.55 C ATOM 0 H LEU A 15 5.251 -7.154 -2.030 1.00 0.50 H new ATOM 0 HA LEU A 15 4.685 -6.755 -4.937 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.294 -4.893 -2.593 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.469 -4.353 -4.251 1.00 0.69 H new ATOM 0 HG LEU A 15 2.321 -6.151 -3.142 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.759 -4.289 -3.731 1.00 1.38 H new ATOM 0 HD12 LEU A 15 1.973 -3.808 -2.522 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.157 -3.301 -4.218 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.206 -6.024 -5.360 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.638 -5.190 -6.009 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.773 -6.865 -5.422 1.00 1.55 H new ATOM 256 N GLU A 16 7.147 -6.296 -5.079 1.00 0.59 N ATOM 257 CA GLU A 16 8.519 -5.968 -5.316 1.00 0.63 C ATOM 258 C GLU A 16 8.587 -4.527 -5.688 1.00 0.65 C ATOM 259 O GLU A 16 8.006 -4.137 -6.699 1.00 0.81 O ATOM 260 CB GLU A 16 9.139 -6.754 -6.483 1.00 0.76 C ATOM 261 CG GLU A 16 9.272 -8.256 -6.225 1.00 1.41 C ATOM 262 CD GLU A 16 9.770 -8.930 -7.495 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.001 -8.824 -7.736 1.00 1.92 O ATOM 264 OE2 GLU A 16 9.032 -9.663 -8.207 1.00 1.95 O ATOM 0 H GLU A 16 6.705 -6.679 -5.915 1.00 0.59 H new ATOM 0 HA GLU A 16 9.069 -6.212 -4.407 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.529 -6.602 -7.374 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.126 -6.345 -6.699 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.966 -8.438 -5.404 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.310 -8.674 -5.928 1.00 1.41 H new ATOM 271 N VAL A 17 9.203 -3.673 -4.851 1.00 0.61 N ATOM 272 CA VAL A 17 9.444 -2.276 -5.038 1.00 0.63 C ATOM 273 C VAL A 17 10.894 -1.948 -4.939 1.00 0.65 C ATOM 274 O VAL A 17 11.707 -2.804 -4.592 1.00 0.76 O ATOM 275 CB VAL A 17 8.704 -1.425 -4.049 1.00 0.70 C ATOM 276 CG1 VAL A 17 7.262 -1.274 -4.561 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.839 -1.972 -2.617 1.00 0.92 C ATOM 0 H VAL A 17 9.568 -3.996 -3.955 1.00 0.61 H new ATOM 0 HA VAL A 17 9.079 -2.054 -6.041 1.00 0.63 H new ATOM 0 HB VAL A 17 9.136 -0.427 -3.974 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.691 -0.659 -3.865 1.00 0.96 H new ATOM 0 HG12 VAL A 17 7.272 -0.798 -5.542 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.799 -2.258 -4.640 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.290 -1.329 -1.929 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.432 -2.982 -2.573 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.891 -1.992 -2.333 1.00 0.92 H new ATOM 287 N GLU A 18 11.235 -0.687 -5.259 1.00 0.68 N ATOM 288 CA GLU A 18 12.487 -0.078 -4.930 1.00 0.74 C ATOM 289 C GLU A 18 12.238 1.199 -4.202 1.00 0.71 C ATOM 290 O GLU A 18 11.130 1.724 -4.301 1.00 0.74 O ATOM 291 CB GLU A 18 13.384 0.270 -6.128 1.00 0.88 C ATOM 292 CG GLU A 18 14.001 -0.968 -6.782 1.00 1.16 C ATOM 293 CD GLU A 18 14.887 -1.845 -5.910 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.891 -1.456 -5.256 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.448 -3.024 -5.819 1.00 2.33 O ATOM 0 H GLU A 18 10.610 -0.064 -5.770 1.00 0.68 H new ATOM 0 HA GLU A 18 13.010 -0.827 -4.336 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.799 0.814 -6.869 1.00 0.88 H new ATOM 0 HB3 GLU A 18 14.181 0.937 -5.799 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.190 -1.585 -7.169 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.589 -0.640 -7.639 1.00 1.16 H new ATOM 302 N PRO A 19 13.057 1.805 -3.395 1.00 0.74 N ATOM 303 CA PRO A 19 12.725 2.976 -2.638 1.00 0.74 C ATOM 304 C PRO A 19 12.415 4.208 -3.418 1.00 0.70 C ATOM 305 O PRO A 19 12.010 5.172 -2.770 1.00 0.74 O ATOM 306 CB PRO A 19 13.980 3.220 -1.803 1.00 0.86 C ATOM 307 CG PRO A 19 14.657 1.855 -1.597 1.00 0.95 C ATOM 308 CD PRO A 19 14.242 1.132 -2.888 1.00 0.82 C ATOM 0 HA PRO A 19 11.803 2.791 -2.088 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.653 3.911 -2.311 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.724 3.672 -0.845 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.739 1.941 -1.501 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.297 1.345 -0.703 1.00 0.95 H new ATOM 0 HD2 PRO A 19 15.047 1.164 -3.623 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.033 0.081 -2.690 1.00 0.82 H new ATOM 316 N SER A 20 12.608 4.257 -4.747 1.00 0.70 N ATOM 317 CA SER A 20 12.314 5.382 -5.579 1.00 0.74 C ATOM 318 C SER A 20 10.953 5.291 -6.179 1.00 0.71 C ATOM 319 O SER A 20 10.454 6.182 -6.865 1.00 0.80 O ATOM 320 CB SER A 20 13.446 5.537 -6.609 1.00 0.89 C ATOM 321 OG SER A 20 13.824 4.296 -7.187 1.00 1.45 O ATOM 0 H SER A 20 12.990 3.469 -5.270 1.00 0.70 H new ATOM 0 HA SER A 20 12.280 6.293 -4.981 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.126 6.219 -7.397 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.313 5.990 -6.127 1.00 0.89 H new ATOM 0 HG SER A 20 14.544 4.443 -7.836 1.00 1.45 H new ATOM 327 N ASP A 21 10.235 4.189 -5.900 1.00 0.70 N ATOM 328 CA ASP A 21 8.864 4.045 -6.281 1.00 0.73 C ATOM 329 C ASP A 21 7.989 4.895 -5.427 1.00 0.64 C ATOM 330 O ASP A 21 8.332 5.144 -4.272 1.00 0.66 O ATOM 331 CB ASP A 21 8.458 2.563 -6.221 1.00 0.87 C ATOM 332 CG ASP A 21 9.092 1.741 -7.334 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.387 2.340 -8.403 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.398 0.525 -7.201 1.00 1.50 O ATOM 0 H ASP A 21 10.613 3.384 -5.401 1.00 0.70 H new ATOM 0 HA ASP A 21 8.739 4.387 -7.308 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.749 2.148 -5.256 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.373 2.484 -6.288 1.00 0.87 H new ATOM 339 N THR A 22 6.799 5.262 -5.934 1.00 0.63 N ATOM 340 CA THR A 22 5.816 6.021 -5.223 1.00 0.58 C ATOM 341 C THR A 22 4.759 5.209 -4.558 1.00 0.53 C ATOM 342 O THR A 22 4.717 3.989 -4.699 1.00 0.58 O ATOM 343 CB THR A 22 5.138 7.047 -6.082 1.00 0.63 C ATOM 344 OG1 THR A 22 4.383 6.409 -7.101 1.00 0.70 O ATOM 345 CG2 THR A 22 6.303 7.860 -6.670 1.00 0.75 C ATOM 0 H THR A 22 6.509 5.019 -6.881 1.00 0.63 H new ATOM 0 HA THR A 22 6.407 6.508 -4.447 1.00 0.58 H new ATOM 0 HB THR A 22 4.435 7.674 -5.535 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.075 7.078 -7.747 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.910 8.643 -7.319 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.875 8.313 -5.861 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.951 7.201 -7.248 1.00 0.75 H new ATOM 353 N ILE A 23 3.895 5.872 -3.768 1.00 0.51 N ATOM 354 CA ILE A 23 2.713 5.251 -3.256 1.00 0.48 C ATOM 355 C ILE A 23 1.796 4.969 -4.396 1.00 0.48 C ATOM 356 O ILE A 23 1.281 3.852 -4.418 1.00 0.51 O ATOM 357 CB ILE A 23 2.053 6.008 -2.142 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.084 6.419 -1.077 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.821 5.284 -1.574 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.958 5.288 -0.539 1.00 0.73 C ATOM 0 H ILE A 23 4.016 6.844 -3.483 1.00 0.51 H new ATOM 0 HA ILE A 23 2.999 4.313 -2.780 1.00 0.48 H new ATOM 0 HB ILE A 23 1.650 6.931 -2.558 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.732 7.186 -1.501 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.555 6.875 -0.241 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.387 5.880 -0.771 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.083 5.147 -2.364 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.119 4.311 -1.183 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.649 5.685 0.205 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.327 4.528 -0.079 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.523 4.843 -1.358 1.00 0.73 H new ATOM 372 N GLU A 24 1.589 5.908 -5.336 1.00 0.50 N ATOM 373 CA GLU A 24 0.897 5.539 -6.531 1.00 0.53 C ATOM 374 C GLU A 24 1.404 4.352 -7.275 1.00 0.50 C ATOM 375 O GLU A 24 0.589 3.552 -7.730 1.00 0.55 O ATOM 376 CB GLU A 24 0.852 6.793 -7.420 1.00 0.64 C ATOM 377 CG GLU A 24 0.186 6.560 -8.778 1.00 0.95 C ATOM 378 CD GLU A 24 0.090 7.822 -9.625 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.138 8.329 -10.108 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.065 8.199 -9.956 1.00 1.62 O ATOM 0 H GLU A 24 1.886 6.882 -5.276 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.093 5.194 -6.231 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.316 7.582 -6.893 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.869 7.151 -7.580 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.749 5.804 -9.326 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.815 6.159 -8.620 1.00 0.95 H new ATOM 387 N ASN A 25 2.702 4.004 -7.345 1.00 0.51 N ATOM 388 CA ASN A 25 3.229 2.820 -7.949 1.00 0.52 C ATOM 389 C ASN A 25 2.842 1.573 -7.231 1.00 0.47 C ATOM 390 O ASN A 25 2.529 0.575 -7.879 1.00 0.53 O ATOM 391 CB ASN A 25 4.764 2.882 -7.913 1.00 0.64 C ATOM 392 CG ASN A 25 5.470 1.957 -8.896 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.779 0.813 -8.569 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.828 2.502 -10.089 1.00 1.57 N ATOM 0 H ASN A 25 3.435 4.594 -6.950 1.00 0.51 H new ATOM 0 HA ASN A 25 2.825 2.786 -8.961 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.076 3.907 -8.114 1.00 0.64 H new ATOM 0 HB3 ASN A 25 5.099 2.639 -6.905 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.375 1.957 -10.755 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.549 3.456 -10.318 1.00 1.57 H new ATOM 401 N VAL A 26 2.890 1.575 -5.887 1.00 0.45 N ATOM 402 CA VAL A 26 2.379 0.516 -5.072 1.00 0.44 C ATOM 403 C VAL A 26 0.963 0.135 -5.336 1.00 0.40 C ATOM 404 O VAL A 26 0.712 -1.065 -5.424 1.00 0.44 O ATOM 405 CB VAL A 26 2.513 0.683 -3.588 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.120 -0.601 -2.837 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.979 0.852 -3.156 1.00 0.62 C ATOM 0 H VAL A 26 3.298 2.339 -5.349 1.00 0.45 H new ATOM 0 HA VAL A 26 3.051 -0.279 -5.396 1.00 0.44 H new ATOM 0 HB VAL A 26 1.886 1.545 -3.361 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.229 -0.443 -1.764 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.084 -0.852 -3.063 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.768 -1.419 -3.151 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.028 0.970 -2.073 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.549 -0.029 -3.451 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.400 1.735 -3.636 1.00 0.62 H new ATOM 417 N LYS A 27 0.080 1.146 -5.413 1.00 0.40 N ATOM 418 CA LYS A 27 -1.305 0.999 -5.734 1.00 0.41 C ATOM 419 C LYS A 27 -1.577 0.523 -7.121 1.00 0.38 C ATOM 420 O LYS A 27 -2.604 -0.118 -7.341 1.00 0.42 O ATOM 421 CB LYS A 27 -2.172 2.237 -5.451 1.00 0.51 C ATOM 422 CG LYS A 27 -2.005 2.850 -4.059 1.00 0.76 C ATOM 423 CD LYS A 27 -2.659 4.229 -3.958 1.00 0.82 C ATOM 424 CE LYS A 27 -2.835 4.779 -2.540 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.877 5.829 -2.548 1.00 1.11 N ATOM 0 H LYS A 27 0.346 2.116 -5.242 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.602 0.214 -5.039 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.941 2.999 -6.195 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.219 1.965 -5.587 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.444 2.185 -3.315 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -0.944 2.934 -3.825 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.060 4.937 -4.531 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.639 4.182 -4.434 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.117 3.976 -1.859 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -1.892 5.189 -2.177 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.987 6.216 -1.589 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.598 6.590 -3.199 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.780 5.419 -2.861 1.00 1.11 H new ATOM 439 N ALA A 28 -0.749 0.834 -8.134 1.00 0.39 N ATOM 440 CA ALA A 28 -0.904 0.363 -9.476 1.00 0.39 C ATOM 441 C ALA A 28 -0.794 -1.123 -9.531 1.00 0.36 C ATOM 442 O ALA A 28 -1.599 -1.815 -10.149 1.00 0.42 O ATOM 443 CB ALA A 28 0.220 1.004 -10.305 1.00 0.51 C ATOM 0 H ALA A 28 0.063 1.439 -8.013 1.00 0.39 H new ATOM 0 HA ALA A 28 -1.886 0.632 -9.865 1.00 0.39 H new ATOM 0 HB1 ALA A 28 0.143 0.673 -11.341 1.00 0.51 H new ATOM 0 HB2 ALA A 28 0.129 2.089 -10.263 1.00 0.51 H new ATOM 0 HB3 ALA A 28 1.187 0.705 -9.900 1.00 0.51 H new ATOM 449 N LYS A 29 0.183 -1.710 -8.817 1.00 0.39 N ATOM 450 CA LYS A 29 0.350 -3.116 -8.619 1.00 0.43 C ATOM 451 C LYS A 29 -0.808 -3.832 -8.012 1.00 0.44 C ATOM 452 O LYS A 29 -1.086 -4.966 -8.399 1.00 0.54 O ATOM 453 CB LYS A 29 1.697 -3.407 -7.939 1.00 0.54 C ATOM 454 CG LYS A 29 2.976 -2.971 -8.658 1.00 0.65 C ATOM 455 CD LYS A 29 4.122 -2.901 -7.648 1.00 1.08 C ATOM 456 CE LYS A 29 5.517 -2.636 -8.219 1.00 1.24 C ATOM 457 NZ LYS A 29 6.056 -3.816 -8.931 1.00 1.44 N ATOM 0 H LYS A 29 0.905 -1.164 -8.347 1.00 0.39 H new ATOM 0 HA LYS A 29 0.374 -3.556 -9.616 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.686 -2.930 -6.959 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.760 -4.482 -7.769 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.219 -3.676 -9.453 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.830 -1.998 -9.128 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.894 -2.117 -6.926 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.151 -3.842 -7.098 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.474 -1.788 -8.903 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.194 -2.360 -7.410 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.852 -4.213 -8.392 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.310 -4.534 -9.027 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 6.386 -3.531 -9.875 1.00 1.44 H new ATOM 471 N ILE A 30 -1.495 -3.198 -7.046 1.00 0.41 N ATOM 472 CA ILE A 30 -2.754 -3.637 -6.531 1.00 0.44 C ATOM 473 C ILE A 30 -3.883 -3.496 -7.494 1.00 0.45 C ATOM 474 O ILE A 30 -4.802 -4.312 -7.483 1.00 0.56 O ATOM 475 CB ILE A 30 -3.045 -2.981 -5.213 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.878 -3.319 -4.270 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.374 -3.413 -4.571 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.581 -2.330 -3.143 1.00 1.32 C ATOM 0 H ILE A 30 -1.158 -2.342 -6.605 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.664 -4.711 -6.367 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.146 -1.910 -5.387 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -2.077 -4.292 -3.821 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.976 -3.425 -4.873 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.506 -2.892 -3.623 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.199 -3.165 -5.239 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.361 -4.489 -4.395 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.736 -2.690 -2.556 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.338 -1.356 -3.568 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.456 -2.237 -2.500 1.00 1.32 H new ATOM 490 N GLN A 31 -3.932 -2.473 -8.367 1.00 0.41 N ATOM 491 CA GLN A 31 -4.857 -2.207 -9.424 1.00 0.48 C ATOM 492 C GLN A 31 -4.784 -3.137 -10.586 1.00 0.52 C ATOM 493 O GLN A 31 -5.811 -3.521 -11.142 1.00 0.66 O ATOM 494 CB GLN A 31 -4.805 -0.701 -9.739 1.00 0.52 C ATOM 495 CG GLN A 31 -5.884 -0.369 -10.772 1.00 0.70 C ATOM 496 CD GLN A 31 -5.890 1.092 -11.198 1.00 0.97 C ATOM 497 OE1 GLN A 31 -6.944 1.709 -11.344 1.00 1.70 O ATOM 498 NE2 GLN A 31 -4.708 1.681 -11.523 1.00 1.43 N ATOM 0 H GLN A 31 -3.226 -1.738 -8.320 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.867 -2.439 -9.085 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.963 -0.121 -8.830 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.821 -0.431 -10.122 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.737 -0.995 -11.652 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.861 -0.623 -10.360 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -3.833 1.170 -11.402 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -4.696 2.634 -11.887 1.00 1.43 H new ATOM 507 N ASP A 32 -3.557 -3.599 -10.886 1.00 0.50 N ATOM 508 CA ASP A 32 -3.310 -4.697 -11.769 1.00 0.60 C ATOM 509 C ASP A 32 -3.708 -6.011 -11.191 1.00 0.65 C ATOM 510 O ASP A 32 -4.235 -6.849 -11.920 1.00 0.81 O ATOM 511 CB ASP A 32 -1.773 -4.734 -11.811 1.00 0.67 C ATOM 512 CG ASP A 32 -1.146 -5.673 -12.832 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.419 -5.416 -14.035 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.486 -6.669 -12.432 1.00 1.51 O ATOM 0 H ASP A 32 -2.705 -3.193 -10.499 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.847 -4.564 -12.708 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.412 -3.725 -12.009 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.411 -5.014 -10.822 1.00 0.67 H new ATOM 519 N LYS A 33 -3.448 -6.313 -9.907 1.00 0.62 N ATOM 520 CA LYS A 33 -3.798 -7.625 -9.458 1.00 0.73 C ATOM 521 C LYS A 33 -5.219 -7.869 -9.087 1.00 0.69 C ATOM 522 O LYS A 33 -5.826 -8.859 -9.492 1.00 0.83 O ATOM 523 CB LYS A 33 -2.914 -7.895 -8.228 1.00 0.85 C ATOM 524 CG LYS A 33 -1.418 -8.091 -8.482 1.00 1.31 C ATOM 525 CD LYS A 33 -0.663 -8.556 -7.236 1.00 1.71 C ATOM 526 CE LYS A 33 0.806 -8.962 -7.369 1.00 2.26 C ATOM 527 NZ LYS A 33 0.993 -9.808 -8.570 1.00 2.62 N ATOM 0 H LYS A 33 -3.023 -5.694 -9.217 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.642 -8.292 -10.306 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -3.034 -7.063 -7.534 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -3.293 -8.786 -7.727 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.282 -8.823 -9.278 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.988 -7.153 -8.834 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.718 -7.754 -6.499 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.204 -9.407 -6.822 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.432 -8.073 -7.440 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.123 -9.505 -6.479 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 1.960 -10.189 -8.579 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.311 -10.593 -8.551 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.839 -9.236 -9.425 1.00 2.62 H new ATOM 541 N GLU A 34 -5.786 -6.914 -8.327 1.00 0.63 N ATOM 542 CA GLU A 34 -7.015 -7.077 -7.614 1.00 0.67 C ATOM 543 C GLU A 34 -8.043 -6.239 -8.295 1.00 0.69 C ATOM 544 O GLU A 34 -9.155 -6.697 -8.551 1.00 0.95 O ATOM 545 CB GLU A 34 -6.823 -6.684 -6.140 1.00 0.73 C ATOM 546 CG GLU A 34 -8.055 -6.849 -5.250 1.00 0.83 C ATOM 547 CD GLU A 34 -8.633 -8.254 -5.343 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.910 -9.268 -5.150 1.00 1.37 O ATOM 549 OE2 GLU A 34 -9.866 -8.310 -5.595 1.00 1.48 O ATOM 0 H GLU A 34 -5.371 -5.990 -8.205 1.00 0.63 H new ATOM 0 HA GLU A 34 -7.344 -8.116 -7.618 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.013 -7.284 -5.725 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.503 -5.643 -6.098 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -7.788 -6.633 -4.215 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -8.814 -6.123 -5.541 1.00 0.83 H new ATOM 556 N GLY A 35 -7.741 -4.970 -8.626 1.00 0.63 N ATOM 557 CA GLY A 35 -8.625 -4.159 -9.403 1.00 0.68 C ATOM 558 C GLY A 35 -9.340 -3.031 -8.743 1.00 0.76 C ATOM 559 O GLY A 35 -10.481 -2.689 -9.048 1.00 1.12 O ATOM 0 H GLY A 35 -6.876 -4.503 -8.352 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.049 -3.744 -10.230 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.378 -4.817 -9.837 1.00 0.68 H new ATOM 563 N ILE A 36 -8.640 -2.379 -7.795 1.00 0.70 N ATOM 564 CA ILE A 36 -9.206 -1.307 -7.036 1.00 0.76 C ATOM 565 C ILE A 36 -8.555 -0.020 -7.409 1.00 0.71 C ATOM 566 O ILE A 36 -7.342 -0.052 -7.608 1.00 0.73 O ATOM 567 CB ILE A 36 -9.119 -1.657 -5.581 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.777 -2.987 -5.172 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.758 -0.578 -4.691 1.00 1.55 C ATOM 570 CD1 ILE A 36 -9.036 -3.695 -4.039 1.00 1.16 C ATOM 0 H ILE A 36 -7.673 -2.598 -7.554 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.263 -1.166 -7.261 1.00 0.76 H new ATOM 0 HB ILE A 36 -8.043 -1.742 -5.430 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.805 -2.798 -4.864 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -9.820 -3.647 -6.039 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.673 -0.872 -3.645 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.244 0.371 -4.844 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.810 -0.467 -4.952 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.548 -4.626 -3.796 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -8.015 -3.913 -4.352 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.016 -3.051 -3.160 1.00 1.16 H new ATOM 582 N PRO A 37 -9.179 1.103 -7.607 1.00 0.75 N ATOM 583 CA PRO A 37 -8.469 2.263 -8.059 1.00 0.79 C ATOM 584 C PRO A 37 -7.577 2.830 -7.009 1.00 0.75 C ATOM 585 O PRO A 37 -7.864 2.667 -5.825 1.00 0.75 O ATOM 586 CB PRO A 37 -9.562 3.299 -8.311 1.00 0.95 C ATOM 587 CG PRO A 37 -10.792 2.461 -8.695 1.00 1.02 C ATOM 588 CD PRO A 37 -10.616 1.232 -7.789 1.00 0.85 C ATOM 0 HA PRO A 37 -7.851 2.011 -8.921 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.752 3.902 -7.423 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.283 3.987 -9.109 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.726 2.987 -8.497 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.794 2.195 -9.752 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.124 1.369 -6.835 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.038 0.338 -8.249 1.00 0.85 H new ATOM 596 N PRO A 38 -6.589 3.627 -7.297 1.00 0.81 N ATOM 597 CA PRO A 38 -5.762 4.186 -6.268 1.00 0.85 C ATOM 598 C PRO A 38 -6.378 5.161 -5.325 1.00 0.89 C ATOM 599 O PRO A 38 -5.914 5.298 -4.195 1.00 0.99 O ATOM 600 CB PRO A 38 -4.698 4.891 -7.107 1.00 1.01 C ATOM 601 CG PRO A 38 -4.487 3.881 -8.246 1.00 1.25 C ATOM 602 CD PRO A 38 -5.937 3.508 -8.592 1.00 0.98 C ATOM 0 HA PRO A 38 -5.444 3.401 -5.582 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.040 5.858 -7.475 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -3.783 5.070 -6.543 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -3.963 4.322 -9.094 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -3.906 3.016 -7.926 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.368 4.183 -9.331 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.014 2.499 -8.998 1.00 0.98 H new ATOM 610 N ASP A 39 -7.515 5.767 -5.715 1.00 0.96 N ATOM 611 CA ASP A 39 -8.333 6.593 -4.883 1.00 1.11 C ATOM 612 C ASP A 39 -8.982 6.011 -3.675 1.00 1.00 C ATOM 613 O ASP A 39 -9.070 6.549 -2.571 1.00 1.14 O ATOM 614 CB ASP A 39 -9.511 7.085 -5.740 1.00 1.39 C ATOM 615 CG ASP A 39 -9.093 8.164 -6.728 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.695 9.291 -6.330 1.00 2.23 O ATOM 617 OD2 ASP A 39 -9.055 7.887 -7.957 1.00 2.25 O ATOM 0 H ASP A 39 -7.882 5.675 -6.662 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.619 7.328 -4.511 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.939 6.243 -6.284 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.294 7.475 -5.089 1.00 1.39 H new ATOM 622 N GLN A 40 -9.376 4.757 -3.960 1.00 0.87 N ATOM 623 CA GLN A 40 -10.153 3.840 -3.184 1.00 0.84 C ATOM 624 C GLN A 40 -9.329 3.158 -2.146 1.00 0.67 C ATOM 625 O GLN A 40 -9.752 2.744 -1.068 1.00 0.80 O ATOM 626 CB GLN A 40 -11.095 2.869 -3.915 1.00 0.95 C ATOM 627 CG GLN A 40 -12.361 3.462 -4.535 1.00 1.32 C ATOM 628 CD GLN A 40 -13.403 3.866 -3.501 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.629 5.029 -3.171 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.001 2.822 -2.868 1.00 2.02 N ATOM 0 H GLN A 40 -9.113 4.336 -4.851 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.872 4.506 -2.706 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.528 2.379 -4.707 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.395 2.093 -3.210 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.092 4.335 -5.130 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.799 2.734 -5.217 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.798 1.866 -3.159 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.652 2.995 -2.102 1.00 2.02 H new ATOM 639 N GLN A 41 -8.037 3.003 -2.486 1.00 0.56 N ATOM 640 CA GLN A 41 -7.069 2.295 -1.707 1.00 0.51 C ATOM 641 C GLN A 41 -6.571 3.201 -0.636 1.00 0.49 C ATOM 642 O GLN A 41 -6.108 4.309 -0.905 1.00 0.65 O ATOM 643 CB GLN A 41 -5.916 1.763 -2.575 1.00 0.67 C ATOM 644 CG GLN A 41 -6.200 0.583 -3.506 1.00 0.69 C ATOM 645 CD GLN A 41 -4.958 0.260 -4.324 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.914 0.105 -3.693 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.012 0.029 -5.664 1.00 0.61 N ATOM 0 H GLN A 41 -7.649 3.390 -3.346 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.539 1.420 -1.257 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.550 2.589 -3.185 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.103 1.474 -1.909 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.499 -0.288 -2.923 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.031 0.823 -4.169 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.888 0.163 -6.170 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.177 -0.278 -6.163 1.00 0.61 H new ATOM 656 N ARG A 42 -6.512 2.686 0.605 1.00 0.47 N ATOM 657 CA ARG A 42 -5.949 3.441 1.683 1.00 0.55 C ATOM 658 C ARG A 42 -4.860 2.603 2.257 1.00 0.46 C ATOM 659 O ARG A 42 -5.145 1.523 2.774 1.00 0.52 O ATOM 660 CB ARG A 42 -6.862 3.824 2.860 1.00 0.73 C ATOM 661 CG ARG A 42 -7.823 4.931 2.422 1.00 1.04 C ATOM 662 CD ARG A 42 -8.512 5.531 3.649 1.00 1.28 C ATOM 663 NE ARG A 42 -9.374 6.627 3.126 1.00 1.69 N ATOM 664 CZ ARG A 42 -10.368 7.215 3.852 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.766 6.667 5.037 1.00 2.78 N ATOM 666 NH2 ARG A 42 -10.842 8.423 3.430 1.00 2.34 N ATOM 0 H ARG A 42 -6.849 1.758 0.861 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.660 4.391 1.234 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.424 2.953 3.197 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.262 4.162 3.705 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.278 5.706 1.883 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.568 4.529 1.735 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.105 4.781 4.172 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.781 5.913 4.362 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.213 6.956 2.174 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.320 5.817 5.381 1.00 2.78 H new ATOM 0 HH12 ARG A 42 -11.509 7.108 5.579 1.00 2.78 H new ATOM 0 HH21 ARG A 42 -10.453 8.860 2.594 1.00 2.34 H new ATOM 0 HH22 ARG A 42 -11.585 8.889 3.950 1.00 2.34 H new ATOM 680 N LEU A 43 -3.583 2.994 2.095 1.00 0.46 N ATOM 681 CA LEU A 43 -2.461 2.256 2.586 1.00 0.42 C ATOM 682 C LEU A 43 -2.058 2.935 3.849 1.00 0.43 C ATOM 683 O LEU A 43 -1.762 4.123 3.962 1.00 0.55 O ATOM 684 CB LEU A 43 -1.368 2.356 1.508 1.00 0.55 C ATOM 685 CG LEU A 43 -1.601 1.547 0.221 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.446 1.910 -0.727 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.596 0.031 0.483 1.00 1.12 C ATOM 0 H LEU A 43 -3.323 3.851 1.607 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.660 1.203 2.785 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.252 3.405 1.236 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.424 2.034 1.948 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.577 1.788 -0.200 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.558 1.363 -1.663 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.463 2.981 -0.928 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.503 1.644 -0.263 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.764 -0.501 -0.454 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.633 -0.263 0.899 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.388 -0.219 1.189 1.00 1.12 H new ATOM 699 N ILE A 44 -2.159 2.143 4.932 1.00 0.42 N ATOM 700 CA ILE A 44 -1.969 2.581 6.279 1.00 0.46 C ATOM 701 C ILE A 44 -0.685 1.946 6.691 1.00 0.42 C ATOM 702 O ILE A 44 -0.572 0.723 6.773 1.00 0.53 O ATOM 703 CB ILE A 44 -2.972 2.015 7.239 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.396 2.061 6.658 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.954 2.805 8.559 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.926 3.376 6.089 1.00 1.27 C ATOM 0 H ILE A 44 -2.384 1.150 4.864 1.00 0.42 H new ATOM 0 HA ILE A 44 -2.027 3.669 6.304 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.696 0.976 7.419 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.451 1.315 5.866 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -5.081 1.743 7.444 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.687 2.383 9.246 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.962 2.745 9.006 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -3.200 3.848 8.362 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.942 3.231 5.723 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.927 4.136 6.870 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.287 3.701 5.268 1.00 1.27 H new ATOM 718 N PHE A 45 0.354 2.749 6.984 1.00 0.42 N ATOM 719 CA PHE A 45 1.634 2.335 7.469 1.00 0.46 C ATOM 720 C PHE A 45 1.801 3.051 8.766 1.00 0.68 C ATOM 721 O PHE A 45 1.869 4.279 8.806 1.00 1.50 O ATOM 722 CB PHE A 45 2.621 2.673 6.339 1.00 0.56 C ATOM 723 CG PHE A 45 4.023 2.317 6.696 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.526 1.038 6.694 1.00 1.08 C ATOM 725 CD2 PHE A 45 4.850 3.286 7.214 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.820 0.770 7.073 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.116 3.048 7.695 1.00 1.33 C ATOM 728 CZ PHE A 45 6.573 1.752 7.673 1.00 1.02 C ATOM 0 H PHE A 45 0.293 3.761 6.873 1.00 0.42 H new ATOM 0 HA PHE A 45 1.785 1.278 7.687 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.331 2.140 5.433 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.564 3.738 6.114 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.888 0.222 6.387 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.481 4.300 7.245 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.244 -0.208 6.900 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.729 3.851 8.076 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.522 1.505 8.126 1.00 1.02 H new ATOM 738 N ALA A 46 1.758 2.318 9.893 1.00 0.81 N ATOM 739 CA ALA A 46 1.963 2.719 11.250 1.00 0.96 C ATOM 740 C ALA A 46 0.844 3.585 11.717 1.00 0.97 C ATOM 741 O ALA A 46 1.108 4.400 12.601 1.00 1.21 O ATOM 742 CB ALA A 46 3.388 3.251 11.475 1.00 1.20 C ATOM 0 H ALA A 46 1.554 1.320 9.841 1.00 0.81 H new ATOM 0 HA ALA A 46 1.920 1.850 11.907 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.506 3.546 12.518 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.110 2.470 11.235 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.560 4.114 10.832 1.00 1.20 H new ATOM 748 N GLY A 47 -0.392 3.409 11.218 1.00 0.99 N ATOM 749 CA GLY A 47 -1.484 4.272 11.547 1.00 1.10 C ATOM 750 C GLY A 47 -1.685 5.345 10.533 1.00 1.03 C ATOM 751 O GLY A 47 -2.815 5.793 10.346 1.00 1.30 O ATOM 0 H GLY A 47 -0.638 2.656 10.576 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -2.396 3.682 11.634 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -1.304 4.726 12.522 1.00 1.10 H new ATOM 755 N LYS A 48 -0.611 5.854 9.904 1.00 0.98 N ATOM 756 CA LYS A 48 -0.618 6.910 8.939 1.00 1.05 C ATOM 757 C LYS A 48 -1.059 6.359 7.626 1.00 0.84 C ATOM 758 O LYS A 48 -0.496 5.360 7.179 1.00 0.81 O ATOM 759 CB LYS A 48 0.739 7.603 8.738 1.00 1.42 C ATOM 760 CG LYS A 48 0.849 8.646 7.624 1.00 1.61 C ATOM 761 CD LYS A 48 2.276 9.044 7.237 1.00 1.87 C ATOM 762 CE LYS A 48 3.224 9.412 8.380 1.00 2.22 C ATOM 763 NZ LYS A 48 2.726 10.588 9.126 1.00 2.55 N ATOM 0 H LYS A 48 0.329 5.502 10.083 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.300 7.667 9.327 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.011 8.086 9.677 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.485 6.831 8.549 1.00 1.42 H new ATOM 0 HG2 LYS A 48 0.344 8.261 6.738 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.311 9.542 7.934 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.720 8.219 6.680 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.219 9.893 6.556 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.328 8.565 9.058 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.216 9.624 7.980 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.387 10.816 9.896 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 2.650 11.401 8.482 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 1.790 10.375 9.526 1.00 2.55 H new ATOM 777 N GLN A 49 -1.995 7.076 6.981 1.00 0.84 N ATOM 778 CA GLN A 49 -2.355 6.754 5.635 1.00 0.80 C ATOM 779 C GLN A 49 -1.509 7.540 4.695 1.00 0.72 C ATOM 780 O GLN A 49 -1.460 8.769 4.665 1.00 0.83 O ATOM 781 CB GLN A 49 -3.835 6.921 5.249 1.00 1.03 C ATOM 782 CG GLN A 49 -4.321 8.351 5.494 1.00 1.67 C ATOM 783 CD GLN A 49 -5.828 8.537 5.396 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.595 7.764 5.967 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.250 9.680 4.791 1.00 2.48 N ATOM 0 H GLN A 49 -2.497 7.868 7.383 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.178 5.681 5.561 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.969 6.665 4.198 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.443 6.225 5.826 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.994 8.667 6.485 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.840 9.012 4.773 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.577 10.291 4.329 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.240 9.926 4.799 1.00 2.48 H new ATOM 794 N LEU A 50 -0.771 6.842 3.812 1.00 0.69 N ATOM 795 CA LEU A 50 0.196 7.305 2.867 1.00 0.66 C ATOM 796 C LEU A 50 -0.394 8.068 1.732 1.00 0.72 C ATOM 797 O LEU A 50 -1.428 7.747 1.146 1.00 0.90 O ATOM 798 CB LEU A 50 1.103 6.157 2.390 1.00 0.65 C ATOM 799 CG LEU A 50 1.774 5.345 3.511 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.554 4.180 2.881 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.755 6.137 4.392 1.00 0.74 C ATOM 0 H LEU A 50 -0.869 5.828 3.758 1.00 0.69 H new ATOM 0 HA LEU A 50 0.820 8.025 3.397 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.511 5.478 1.776 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.880 6.572 1.748 1.00 0.65 H new ATOM 0 HG LEU A 50 0.961 5.018 4.160 1.00 0.64 H new ATOM 0 HD11 LEU A 50 3.034 3.597 3.667 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.868 3.542 2.323 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.313 4.574 2.206 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.175 5.478 5.152 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.559 6.536 3.773 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.227 6.959 4.876 1.00 0.74 H new ATOM 813 N GLU A 51 0.258 9.193 1.387 1.00 0.70 N ATOM 814 CA GLU A 51 -0.079 10.014 0.265 1.00 0.76 C ATOM 815 C GLU A 51 0.376 9.492 -1.054 1.00 0.77 C ATOM 816 O GLU A 51 1.494 8.998 -1.197 1.00 1.23 O ATOM 817 CB GLU A 51 0.428 11.456 0.430 1.00 0.88 C ATOM 818 CG GLU A 51 -0.030 12.194 1.690 1.00 1.35 C ATOM 819 CD GLU A 51 0.770 13.465 1.937 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.994 13.384 2.223 1.00 1.94 O ATOM 821 OE2 GLU A 51 0.122 14.545 1.875 1.00 1.89 O ATOM 0 H GLU A 51 1.056 9.546 1.914 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.169 9.997 0.257 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.518 11.439 0.420 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.110 12.032 -0.439 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.087 12.445 1.598 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.067 11.533 2.551 1.00 1.35 H new ATOM 828 N ASP A 52 -0.365 9.761 -2.143 1.00 0.66 N ATOM 829 CA ASP A 52 -0.095 9.161 -3.413 1.00 0.65 C ATOM 830 C ASP A 52 1.219 9.473 -4.041 1.00 0.60 C ATOM 831 O ASP A 52 2.033 8.583 -4.287 1.00 0.62 O ATOM 832 CB ASP A 52 -1.255 9.481 -4.370 1.00 0.81 C ATOM 833 CG ASP A 52 -2.649 9.148 -3.856 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.892 7.911 -3.831 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.492 10.066 -3.678 1.00 1.56 O ATOM 0 H ASP A 52 -1.159 10.401 -2.143 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.017 8.092 -3.214 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.221 10.544 -4.610 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.093 8.939 -5.302 1.00 0.81 H new ATOM 840 N GLY A 53 1.427 10.764 -4.357 1.00 0.68 N ATOM 841 CA GLY A 53 2.685 11.334 -4.728 1.00 0.73 C ATOM 842 C GLY A 53 3.839 11.475 -3.797 1.00 0.72 C ATOM 843 O GLY A 53 4.581 12.455 -3.841 1.00 0.97 O ATOM 0 H GLY A 53 0.672 11.450 -4.353 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.046 10.751 -5.575 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.468 12.336 -5.099 1.00 0.73 H new ATOM 847 N ARG A 54 4.125 10.444 -2.981 1.00 0.64 N ATOM 848 CA ARG A 54 5.329 10.343 -2.215 1.00 0.63 C ATOM 849 C ARG A 54 6.133 9.159 -2.631 1.00 0.59 C ATOM 850 O ARG A 54 5.480 8.272 -3.176 1.00 0.62 O ATOM 851 CB ARG A 54 4.945 10.271 -0.728 1.00 0.69 C ATOM 852 CG ARG A 54 4.301 11.533 -0.151 1.00 0.82 C ATOM 853 CD ARG A 54 5.313 12.568 0.343 1.00 1.18 C ATOM 854 NE ARG A 54 4.640 13.505 1.285 1.00 1.50 N ATOM 855 CZ ARG A 54 5.320 14.596 1.745 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.683 14.639 1.700 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.607 15.427 2.559 1.00 2.49 N ATOM 0 H ARG A 54 3.495 9.652 -2.850 1.00 0.64 H new ATOM 0 HA ARG A 54 5.956 11.218 -2.388 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.257 9.437 -0.589 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.841 10.045 -0.150 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.670 11.990 -0.914 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.649 11.252 0.676 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.146 12.071 0.840 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.728 13.119 -0.501 1.00 1.18 H new ATOM 0 HE ARG A 54 3.680 13.333 1.584 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.206 13.850 1.319 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.179 15.460 2.047 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.636 15.211 2.783 1.00 2.49 H new ATOM 0 HH22 ARG A 54 5.045 16.264 2.943 1.00 2.49 H new ATOM 871 N THR A 55 7.426 9.006 -2.295 1.00 0.63 N ATOM 872 CA THR A 55 8.225 7.833 -2.464 1.00 0.61 C ATOM 873 C THR A 55 8.263 7.034 -1.207 1.00 0.59 C ATOM 874 O THR A 55 7.924 7.443 -0.098 1.00 0.64 O ATOM 875 CB THR A 55 9.636 7.977 -2.954 1.00 0.68 C ATOM 876 OG1 THR A 55 10.328 8.791 -2.019 1.00 0.75 O ATOM 877 CG2 THR A 55 9.521 8.624 -4.345 1.00 0.76 C ATOM 0 H THR A 55 7.955 9.768 -1.870 1.00 0.63 H new ATOM 0 HA THR A 55 7.700 7.342 -3.284 1.00 0.61 H new ATOM 0 HB THR A 55 10.187 7.040 -3.038 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.257 8.904 -2.309 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.517 8.760 -4.766 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.936 7.978 -4.999 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.029 9.593 -4.256 1.00 0.76 H new ATOM 885 N LEU A 56 8.801 5.806 -1.303 1.00 0.58 N ATOM 886 CA LEU A 56 8.994 4.982 -0.150 1.00 0.59 C ATOM 887 C LEU A 56 10.157 5.406 0.680 1.00 0.64 C ATOM 888 O LEU A 56 10.145 5.127 1.878 1.00 0.70 O ATOM 889 CB LEU A 56 9.203 3.520 -0.581 1.00 0.60 C ATOM 890 CG LEU A 56 8.109 2.860 -1.437 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.603 1.457 -1.826 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.833 2.554 -0.636 1.00 1.03 C ATOM 0 H LEU A 56 9.103 5.382 -2.180 1.00 0.58 H new ATOM 0 HA LEU A 56 8.096 5.085 0.459 1.00 0.59 H new ATOM 0 HB2 LEU A 56 10.140 3.465 -1.135 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.330 2.920 0.320 1.00 0.60 H new ATOM 0 HG LEU A 56 7.906 3.543 -2.262 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.847 0.961 -2.435 1.00 1.05 H new ATOM 0 HD12 LEU A 56 9.529 1.542 -2.394 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.783 0.872 -0.924 1.00 1.05 H new ATOM 0 HD21 LEU A 56 6.095 2.089 -1.290 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.071 1.875 0.182 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.426 3.481 -0.232 1.00 1.03 H new ATOM 904 N SER A 57 11.111 6.112 0.047 1.00 0.68 N ATOM 905 CA SER A 57 12.232 6.564 0.811 1.00 0.75 C ATOM 906 C SER A 57 11.984 7.666 1.783 1.00 0.76 C ATOM 907 O SER A 57 12.616 7.804 2.829 1.00 0.84 O ATOM 908 CB SER A 57 13.328 6.945 -0.198 1.00 0.84 C ATOM 909 OG SER A 57 14.591 7.169 0.412 1.00 1.19 O ATOM 0 H SER A 57 11.112 6.360 -0.942 1.00 0.68 H new ATOM 0 HA SER A 57 12.522 5.744 1.468 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.424 6.151 -0.939 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.025 7.845 -0.733 1.00 0.84 H new ATOM 0 HG SER A 57 15.249 7.406 -0.275 1.00 1.19 H new ATOM 915 N ASP A 58 11.001 8.527 1.466 1.00 0.75 N ATOM 916 CA ASP A 58 10.424 9.614 2.194 1.00 0.78 C ATOM 917 C ASP A 58 9.857 9.147 3.490 1.00 0.77 C ATOM 918 O ASP A 58 10.022 9.715 4.569 1.00 0.86 O ATOM 919 CB ASP A 58 9.340 10.266 1.319 1.00 0.83 C ATOM 920 CG ASP A 58 9.071 11.736 1.606 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.529 12.179 2.693 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.407 12.445 0.804 1.00 1.90 O ATOM 0 H ASP A 58 10.546 8.441 0.557 1.00 0.75 H new ATOM 0 HA ASP A 58 11.194 10.348 2.429 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.630 10.164 0.273 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.410 9.712 1.447 1.00 0.83 H new ATOM 927 N TYR A 59 9.059 8.069 3.380 1.00 0.72 N ATOM 928 CA TYR A 59 8.345 7.424 4.437 1.00 0.73 C ATOM 929 C TYR A 59 9.339 6.553 5.127 1.00 0.76 C ATOM 930 O TYR A 59 10.390 6.139 4.640 1.00 0.89 O ATOM 931 CB TYR A 59 7.064 6.673 4.040 1.00 0.73 C ATOM 932 CG TYR A 59 5.920 7.574 3.731 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.582 8.508 4.682 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.446 7.643 2.441 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.571 9.367 4.322 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.445 8.516 2.088 1.00 0.70 C ATOM 937 CZ TYR A 59 3.977 9.343 3.082 1.00 0.74 C ATOM 938 OH TYR A 59 2.871 10.143 2.725 1.00 0.86 O ATOM 0 H TYR A 59 8.902 7.615 2.480 1.00 0.72 H new ATOM 0 HA TYR A 59 7.935 8.189 5.096 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.272 6.051 3.169 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.779 6.002 4.851 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.075 8.563 5.641 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.871 6.996 1.688 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.228 10.093 5.045 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.048 8.551 1.084 1.00 0.70 H new ATOM 0 HH TYR A 59 3.050 11.076 2.967 1.00 0.86 H new ATOM 948 N ASN A 60 9.067 6.060 6.348 1.00 0.74 N ATOM 949 CA ASN A 60 9.883 5.281 7.226 1.00 0.79 C ATOM 950 C ASN A 60 9.725 3.812 7.036 1.00 0.75 C ATOM 951 O ASN A 60 9.365 3.067 7.946 1.00 0.86 O ATOM 952 CB ASN A 60 9.603 5.533 8.717 1.00 0.95 C ATOM 953 CG ASN A 60 9.889 6.971 9.124 1.00 1.25 C ATOM 954 OD1 ASN A 60 8.969 7.772 9.279 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.185 7.325 9.341 1.00 1.83 N ATOM 0 H ASN A 60 8.155 6.233 6.770 1.00 0.74 H new ATOM 0 HA ASN A 60 10.889 5.606 6.959 1.00 0.79 H new ATOM 0 HB2 ASN A 60 8.561 5.297 8.934 1.00 0.95 H new ATOM 0 HB3 ASN A 60 10.214 4.859 9.318 1.00 0.95 H new ATOM 0 HD21 ASN A 60 11.411 8.274 9.639 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.930 6.642 9.205 1.00 1.83 H new ATOM 962 N ILE A 61 10.000 3.377 5.793 1.00 0.67 N ATOM 963 CA ILE A 61 9.883 1.982 5.501 1.00 0.65 C ATOM 964 C ILE A 61 11.205 1.317 5.686 1.00 0.66 C ATOM 965 O ILE A 61 12.234 1.951 5.461 1.00 0.75 O ATOM 966 CB ILE A 61 9.463 1.741 4.082 1.00 0.63 C ATOM 967 CG1 ILE A 61 8.439 2.722 3.485 1.00 0.70 C ATOM 968 CG2 ILE A 61 9.070 0.261 3.932 1.00 0.72 C ATOM 969 CD1 ILE A 61 7.116 2.928 4.221 1.00 0.82 C ATOM 0 H ILE A 61 10.293 3.967 5.014 1.00 0.67 H new ATOM 0 HA ILE A 61 9.130 1.578 6.178 1.00 0.65 H new ATOM 0 HB ILE A 61 10.329 1.962 3.459 1.00 0.63 H new ATOM 0 HG12 ILE A 61 8.924 3.694 3.395 1.00 0.70 H new ATOM 0 HG13 ILE A 61 8.208 2.386 2.474 1.00 0.70 H new ATOM 0 HG21 ILE A 61 8.762 0.069 2.904 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.925 -0.369 4.178 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.245 0.033 4.607 1.00 0.72 H new ATOM 0 HD11 ILE A 61 6.504 3.647 3.676 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.586 1.978 4.289 1.00 0.82 H new ATOM 0 HD13 ILE A 61 7.313 3.306 5.224 1.00 0.82 H new ATOM 981 N GLN A 62 11.237 0.070 6.187 1.00 0.67 N ATOM 982 CA GLN A 62 12.435 -0.636 6.522 1.00 0.70 C ATOM 983 C GLN A 62 12.806 -1.522 5.383 1.00 0.62 C ATOM 984 O GLN A 62 13.337 -1.015 4.395 1.00 0.64 O ATOM 985 CB GLN A 62 12.167 -1.334 7.866 1.00 0.85 C ATOM 986 CG GLN A 62 11.567 -0.366 8.888 1.00 1.27 C ATOM 987 CD GLN A 62 12.470 0.744 9.407 1.00 1.57 C ATOM 988 OE1 GLN A 62 13.384 0.532 10.203 1.00 2.08 O ATOM 989 NE2 GLN A 62 12.067 1.982 9.016 1.00 2.16 N ATOM 0 H GLN A 62 10.391 -0.470 6.367 1.00 0.67 H new ATOM 0 HA GLN A 62 13.309 -0.000 6.665 1.00 0.70 H new ATOM 0 HB2 GLN A 62 11.487 -2.172 7.713 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.098 -1.746 8.256 1.00 0.85 H new ATOM 0 HG2 GLN A 62 10.687 0.096 8.440 1.00 1.27 H new ATOM 0 HG3 GLN A 62 11.222 -0.948 9.742 1.00 1.27 H new ATOM 0 HE21 GLN A 62 11.300 2.082 8.351 1.00 2.16 H new ATOM 0 HE22 GLN A 62 12.531 2.811 9.388 1.00 2.16 H new ATOM 998 N LYS A 63 12.541 -2.836 5.487 1.00 0.64 N ATOM 999 CA LYS A 63 12.865 -3.754 4.440 1.00 0.62 C ATOM 1000 C LYS A 63 11.740 -4.659 4.068 1.00 0.59 C ATOM 1001 O LYS A 63 11.186 -4.482 2.984 1.00 0.66 O ATOM 1002 CB LYS A 63 14.183 -4.456 4.807 1.00 0.74 C ATOM 1003 CG LYS A 63 14.711 -5.207 3.582 1.00 0.89 C ATOM 1004 CD LYS A 63 16.164 -5.651 3.768 1.00 1.11 C ATOM 1005 CE LYS A 63 16.459 -6.705 4.837 1.00 1.47 C ATOM 1006 NZ LYS A 63 15.740 -7.992 4.716 1.00 2.12 N ATOM 0 H LYS A 63 12.100 -3.265 6.301 1.00 0.64 H new ATOM 0 HA LYS A 63 13.025 -3.210 3.509 1.00 0.62 H new ATOM 0 HB2 LYS A 63 14.917 -3.724 5.144 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.022 -5.150 5.632 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.086 -6.080 3.394 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.637 -4.566 2.703 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.521 -6.035 2.812 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.757 -4.766 3.998 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.529 -6.911 4.826 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.227 -6.276 5.812 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 15.041 -8.072 5.482 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.254 -8.033 3.797 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.419 -8.777 4.784 1.00 2.12 H new ATOM 1020 N GLU A 64 11.421 -5.659 4.908 1.00 0.57 N ATOM 1021 CA GLU A 64 10.320 -6.534 4.649 1.00 0.58 C ATOM 1022 C GLU A 64 9.111 -6.130 5.420 1.00 0.56 C ATOM 1023 O GLU A 64 8.537 -6.877 6.210 1.00 0.70 O ATOM 1024 CB GLU A 64 10.740 -7.970 5.005 1.00 0.72 C ATOM 1025 CG GLU A 64 11.272 -8.160 6.427 1.00 0.96 C ATOM 1026 CD GLU A 64 12.717 -7.815 6.756 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.580 -8.481 6.123 1.00 1.69 O ATOM 1028 OE2 GLU A 64 13.011 -6.926 7.600 1.00 1.71 O ATOM 0 H GLU A 64 11.927 -5.862 5.770 1.00 0.57 H new ATOM 0 HA GLU A 64 10.057 -6.476 3.593 1.00 0.58 H new ATOM 0 HB2 GLU A 64 9.882 -8.628 4.864 1.00 0.72 H new ATOM 0 HB3 GLU A 64 11.507 -8.292 4.301 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.640 -7.570 7.090 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.121 -9.207 6.691 1.00 0.96 H new ATOM 1035 N SER A 65 8.738 -4.843 5.296 1.00 0.51 N ATOM 1036 CA SER A 65 7.764 -4.124 6.055 1.00 0.51 C ATOM 1037 C SER A 65 6.388 -4.350 5.527 1.00 0.43 C ATOM 1038 O SER A 65 6.182 -4.694 4.364 1.00 0.50 O ATOM 1039 CB SER A 65 7.991 -2.603 6.047 1.00 0.65 C ATOM 1040 OG SER A 65 9.258 -2.249 6.582 1.00 1.04 O ATOM 0 H SER A 65 9.167 -4.247 4.588 1.00 0.51 H new ATOM 0 HA SER A 65 7.871 -4.505 7.071 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.912 -2.231 5.026 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.205 -2.117 6.625 1.00 0.65 H new ATOM 0 HG SER A 65 9.133 -1.668 7.361 1.00 1.04 H new ATOM 1046 N THR A 66 5.433 -4.290 6.473 1.00 0.45 N ATOM 1047 CA THR A 66 4.050 -4.575 6.248 1.00 0.45 C ATOM 1048 C THR A 66 3.242 -3.330 6.124 1.00 0.43 C ATOM 1049 O THR A 66 3.201 -2.530 7.057 1.00 0.58 O ATOM 1050 CB THR A 66 3.447 -5.516 7.248 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.182 -6.723 7.388 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.961 -5.832 7.011 1.00 0.78 C ATOM 0 H THR A 66 5.635 -4.031 7.439 1.00 0.45 H new ATOM 0 HA THR A 66 4.021 -5.100 5.293 1.00 0.45 H new ATOM 0 HB THR A 66 3.508 -4.961 8.184 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.746 -7.297 8.052 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.608 -6.519 7.780 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.381 -4.910 7.055 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.839 -6.291 6.030 1.00 0.78 H new ATOM 1060 N LEU A 67 2.508 -3.103 5.020 1.00 0.38 N ATOM 1061 CA LEU A 67 1.650 -1.974 4.837 1.00 0.38 C ATOM 1062 C LEU A 67 0.281 -2.562 4.861 1.00 0.37 C ATOM 1063 O LEU A 67 0.093 -3.761 4.656 1.00 0.50 O ATOM 1064 CB LEU A 67 1.960 -1.397 3.445 1.00 0.46 C ATOM 1065 CG LEU A 67 3.233 -0.541 3.330 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.422 -1.512 3.238 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.195 0.446 2.151 1.00 1.31 C ATOM 0 H LEU A 67 2.513 -3.735 4.219 1.00 0.38 H new ATOM 0 HA LEU A 67 1.764 -1.184 5.579 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.040 -2.226 2.741 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.111 -0.791 3.129 1.00 0.46 H new ATOM 0 HG LEU A 67 3.325 0.097 4.209 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.349 -0.945 3.155 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.455 -2.132 4.134 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.305 -2.148 2.360 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.122 1.019 2.126 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.084 -0.106 1.218 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.352 1.126 2.273 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.755 -1.771 5.192 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.057 -2.330 5.387 1.00 0.37 C ATOM 1081 C HIS A 68 -3.010 -1.612 4.496 1.00 0.35 C ATOM 1082 O HIS A 68 -3.230 -0.401 4.508 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.569 -2.065 6.812 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.705 -2.675 7.877 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.509 -2.195 8.370 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.972 -3.777 8.627 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.160 -2.962 9.438 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.016 -3.951 9.606 1.00 1.51 N ATOM 0 H HIS A 68 -0.695 -0.761 5.323 1.00 0.35 H new ATOM 0 HA HIS A 68 -1.993 -3.400 5.190 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.629 -0.989 6.975 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.581 -2.458 6.906 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.820 -4.429 8.476 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.702 -2.785 10.064 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.979 -4.688 10.310 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.786 -2.403 3.735 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.765 -1.910 2.816 1.00 0.38 C ATOM 1098 C LEU A 69 -6.134 -1.944 3.405 1.00 0.41 C ATOM 1099 O LEU A 69 -6.699 -2.956 3.817 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.652 -2.669 1.483 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.778 -2.426 0.465 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.776 -1.004 -0.122 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.798 -3.466 -0.668 1.00 1.14 C ATOM 0 H LEU A 69 -3.731 -3.421 3.760 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.569 -0.858 2.607 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.704 -2.401 1.016 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.610 -3.737 1.699 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.694 -2.541 1.045 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.596 -0.903 -0.832 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.900 -0.278 0.682 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.830 -0.822 -0.632 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.615 -3.241 -1.354 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.851 -3.434 -1.208 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.942 -4.461 -0.246 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.694 -0.736 3.603 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.022 -0.456 4.050 1.00 0.56 C ATOM 1117 C VAL A 70 -8.752 0.014 2.839 1.00 0.55 C ATOM 1118 O VAL A 70 -8.163 0.718 2.020 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.167 0.672 5.029 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.636 1.013 5.331 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.565 0.287 6.391 1.00 0.97 C ATOM 0 H VAL A 70 -6.166 0.120 3.434 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.378 -1.361 4.542 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.661 1.518 4.564 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.679 1.836 6.045 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.139 1.306 4.409 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -10.133 0.140 5.753 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.680 1.118 7.087 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -8.082 -0.589 6.783 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.506 0.059 6.269 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.991 -0.402 2.522 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.670 0.160 1.395 1.00 0.84 C ATOM 1133 C LEU A 71 -11.612 1.244 1.789 1.00 0.85 C ATOM 1134 O LEU A 71 -12.237 1.188 2.847 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.407 -0.860 0.512 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.465 -1.852 -0.191 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.204 -2.863 -1.086 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.511 -1.075 -1.113 1.00 2.78 C ATOM 0 H LEU A 71 -10.514 -1.113 3.033 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.864 0.575 0.790 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.116 -1.416 1.126 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.987 -0.326 -0.240 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.948 -2.392 0.602 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.481 -3.533 -1.552 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.900 -3.444 -0.481 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.755 -2.329 -1.860 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.841 -1.773 -1.614 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.090 -0.529 -1.858 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.926 -0.371 -0.521 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.712 2.333 1.005 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.610 3.432 1.184 1.00 1.10 C ATOM 1152 C ARG A 72 -13.988 3.083 0.738 1.00 1.35 C ATOM 1153 O ARG A 72 -14.150 2.086 0.035 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.026 4.627 0.412 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.561 6.038 0.669 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.958 7.151 -0.189 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.438 7.002 -1.592 1.00 2.54 N ATOM 1158 CZ ARG A 72 -12.616 8.018 -2.485 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -12.262 9.308 -2.209 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -13.211 7.798 -3.693 1.00 3.75 N ATOM 0 H ARG A 72 -11.119 2.453 0.184 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.704 3.689 2.239 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.954 4.646 0.607 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.153 4.420 -0.651 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -13.640 6.030 0.513 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.393 6.283 1.718 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -12.245 8.126 0.205 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -10.870 7.102 -0.157 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.652 6.058 -1.913 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -11.847 9.541 -1.307 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -12.412 10.038 -2.905 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -13.531 6.862 -3.941 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -13.336 8.570 -4.348 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.076 3.796 1.078 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.408 3.485 0.658 1.00 1.93 C ATOM 1176 C LEU A 73 -16.562 3.749 -0.800 1.00 2.13 C ATOM 1177 O LEU A 73 -16.200 4.807 -1.312 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.483 4.237 1.460 1.00 2.23 C ATOM 1179 CG LEU A 73 -18.958 4.039 1.071 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -19.327 2.547 1.096 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -19.701 4.928 2.082 1.00 3.14 C ATOM 0 H LEU A 73 -15.026 4.625 1.671 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.562 2.424 0.854 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.375 3.954 2.507 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.262 5.302 1.394 1.00 2.23 H new ATOM 0 HG LEU A 73 -19.217 4.329 0.053 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -20.374 2.426 0.818 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.699 2.005 0.389 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -19.170 2.150 2.099 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -20.774 4.867 1.900 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -19.484 4.587 3.094 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -19.372 5.961 1.969 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.894 2.703 -1.579 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.329 2.654 -2.940 1.00 2.55 C ATOM 1195 C ARG A 74 -18.643 3.305 -3.200 1.00 2.58 C ATOM 1196 O ARG A 74 -19.549 3.366 -2.371 1.00 3.08 O ATOM 1197 CB ARG A 74 -17.296 1.195 -3.430 1.00 3.29 C ATOM 1198 CG ARG A 74 -18.312 0.254 -2.783 1.00 4.01 C ATOM 1199 CD ARG A 74 -17.838 -1.183 -3.012 1.00 4.67 C ATOM 1200 NE ARG A 74 -18.894 -2.058 -2.429 1.00 5.36 N ATOM 1201 CZ ARG A 74 -18.896 -3.391 -2.724 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -18.011 -3.975 -3.584 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -19.675 -4.249 -2.003 1.00 6.80 N ATOM 0 H ARG A 74 -16.848 1.760 -1.192 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.627 3.255 -3.519 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -17.459 1.190 -4.508 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -16.297 0.796 -3.256 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -18.398 0.461 -1.716 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -19.300 0.403 -3.218 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -17.705 -1.386 -4.075 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -16.876 -1.358 -2.531 1.00 4.67 H new ATOM 0 HE ARG A 74 -19.608 -1.665 -1.816 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -17.299 -3.409 -4.045 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -18.062 -4.977 -3.765 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -20.256 -3.894 -1.243 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -19.676 -5.245 -2.224 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.840 3.768 -4.449 1.00 2.73 N ATOM 1218 CA GLY A 75 -19.924 4.664 -4.709 1.00 3.22 C ATOM 1219 C GLY A 75 -19.648 5.541 -5.882 1.00 3.16 C ATOM 1220 O GLY A 75 -20.235 5.382 -6.952 1.00 3.57 O ATOM 0 H GLY A 75 -18.266 3.530 -5.258 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -20.834 4.091 -4.889 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -20.105 5.281 -3.829 1.00 3.22 H new ATOM 1224 N GLY A 76 -18.631 6.405 -5.719 1.00 3.14 N ATOM 1225 CA GLY A 76 -18.204 7.397 -6.658 1.00 3.37 C ATOM 1226 C GLY A 76 -16.830 7.100 -7.242 1.00 3.48 C ATOM 1227 O GLY A 76 -16.587 5.923 -7.620 1.00 3.87 O ATOM 1228 OXT GLY A 76 -16.013 8.057 -7.176 1.00 3.70 O ATOM 0 H GLY A 76 -18.067 6.410 -4.869 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -18.932 7.463 -7.467 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -18.183 8.370 -6.168 1.00 3.37 H new TER 1232 GLY A 76