USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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= 0.317 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0671 USER MOD Single : A 1 MET CE :methyl -178:sc= 0 (180deg=-0.00847) USER MOD Single : A 1 MET N :NH3+ -158:sc= 1.3 (180deg=1.13) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= 1.2 (180deg=-0.135) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -96:sc= 0.00117 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.109 K(o=-0.11,f=-1.4) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 0.422 (180deg=-0.181!) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= 0.0109 (180deg=-0.0562) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.154 K(o=-0.15,f=-1.1) USER MOD Single : A 41 GLN : amide:sc= 0.826 K(o=0.83,f=-2.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0768 K(o=-0.077,f=-1.9!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.409 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 90:sc= 0.23 USER MOD Single : A 60 ASN : amide:sc= -0.0366 X(o=-0.037,f=-0.01) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -150:sc= 0.688 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.00367 X(o=0.0037,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.829 -4.744 -4.131 1.00 0.78 N ATOM 2 CA MET A 1 12.260 -4.950 -2.781 1.00 0.70 C ATOM 3 C MET A 1 10.901 -5.550 -2.662 1.00 0.62 C ATOM 4 O MET A 1 9.936 -5.014 -3.205 1.00 0.68 O ATOM 5 CB MET A 1 12.312 -3.601 -2.044 1.00 0.75 C ATOM 6 CG MET A 1 11.450 -3.513 -0.783 1.00 0.79 C ATOM 7 SD MET A 1 12.090 -2.218 0.322 1.00 1.10 S ATOM 8 CE MET A 1 11.014 -0.939 -0.390 1.00 0.84 C ATOM 0 H1 MET A 1 13.865 -4.683 -4.065 1.00 0.78 H new ATOM 0 H2 MET A 1 12.567 -5.542 -4.744 1.00 0.78 H new ATOM 0 H3 MET A 1 12.455 -3.861 -4.534 1.00 0.78 H new ATOM 0 HA MET A 1 12.883 -5.725 -2.335 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.347 -3.393 -1.772 1.00 0.75 H new ATOM 0 HB3 MET A 1 12.000 -2.816 -2.733 1.00 0.75 H new ATOM 0 HG2 MET A 1 10.417 -3.293 -1.054 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.447 -4.473 -0.267 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.219 0.018 0.090 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.206 -0.857 -1.460 1.00 0.84 H new ATOM 0 HE3 MET A 1 9.971 -1.210 -0.228 1.00 0.84 H new ATOM 20 N GLN A 2 10.820 -6.630 -1.865 1.00 0.59 N ATOM 21 CA GLN A 2 9.574 -7.314 -1.705 1.00 0.56 C ATOM 22 C GLN A 2 8.909 -6.856 -0.453 1.00 0.50 C ATOM 23 O GLN A 2 9.298 -7.140 0.679 1.00 0.60 O ATOM 24 CB GLN A 2 9.737 -8.840 -1.610 1.00 0.71 C ATOM 25 CG GLN A 2 8.440 -9.646 -1.516 1.00 1.15 C ATOM 26 CD GLN A 2 8.812 -11.098 -1.782 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.695 -11.543 -2.922 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.336 -11.802 -0.743 1.00 1.72 N ATOM 0 H GLN A 2 11.601 -7.024 -1.340 1.00 0.59 H new ATOM 0 HA GLN A 2 8.980 -7.083 -2.589 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.292 -9.182 -2.484 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.347 -9.067 -0.736 1.00 0.71 H new ATOM 0 HG2 GLN A 2 7.986 -9.536 -0.531 1.00 1.15 H new ATOM 0 HG3 GLN A 2 7.710 -9.293 -2.245 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.405 -11.374 0.180 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.660 -12.758 -0.887 1.00 1.72 H new ATOM 37 N ILE A 3 7.766 -6.155 -0.572 1.00 0.44 N ATOM 38 CA ILE A 3 6.907 -5.699 0.476 1.00 0.42 C ATOM 39 C ILE A 3 5.642 -6.485 0.455 1.00 0.40 C ATOM 40 O ILE A 3 5.137 -6.913 -0.583 1.00 0.50 O ATOM 41 CB ILE A 3 6.672 -4.217 0.442 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.179 -3.879 -0.974 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.851 -3.326 0.869 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.232 -2.681 -0.951 1.00 0.72 C ATOM 0 H ILE A 3 7.413 -5.884 -1.490 1.00 0.44 H new ATOM 0 HA ILE A 3 7.408 -5.873 1.428 1.00 0.42 H new ATOM 0 HB ILE A 3 5.931 -3.985 1.207 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.031 -3.661 -1.618 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.669 -4.742 -1.401 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.558 -2.278 0.802 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.130 -3.560 1.896 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.701 -3.508 0.212 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.897 -2.462 -1.965 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.369 -2.911 -0.326 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.753 -1.813 -0.546 1.00 0.72 H new ATOM 56 N PHE A 4 5.095 -6.691 1.666 1.00 0.37 N ATOM 57 CA PHE A 4 3.853 -7.317 2.000 1.00 0.38 C ATOM 58 C PHE A 4 2.803 -6.353 2.435 1.00 0.39 C ATOM 59 O PHE A 4 2.942 -5.606 3.402 1.00 0.60 O ATOM 60 CB PHE A 4 4.147 -8.267 3.174 1.00 0.45 C ATOM 61 CG PHE A 4 4.943 -9.497 2.908 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.857 -10.271 1.774 1.00 1.30 C ATOM 63 CD2 PHE A 4 5.827 -9.979 3.846 1.00 1.16 C ATOM 64 CE1 PHE A 4 5.526 -11.453 1.565 1.00 1.40 C ATOM 65 CE2 PHE A 4 6.504 -11.166 3.697 1.00 1.23 C ATOM 66 CZ PHE A 4 6.441 -11.856 2.509 1.00 0.85 C ATOM 0 H PHE A 4 5.583 -6.381 2.507 1.00 0.37 H new ATOM 0 HA PHE A 4 3.470 -7.821 1.113 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.667 -7.695 3.942 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.192 -8.575 3.599 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.211 -9.921 0.983 1.00 1.30 H new ATOM 0 HD2 PHE A 4 5.997 -9.398 4.740 1.00 1.16 H new ATOM 0 HE1 PHE A 4 5.338 -12.049 0.684 1.00 1.40 H new ATOM 0 HE2 PHE A 4 7.088 -11.558 4.516 1.00 1.23 H new ATOM 0 HZ PHE A 4 7.095 -12.695 2.322 1.00 0.85 H new ATOM 76 N VAL A 5 1.660 -6.408 1.728 1.00 0.35 N ATOM 77 CA VAL A 5 0.565 -5.552 2.062 1.00 0.35 C ATOM 78 C VAL A 5 -0.522 -6.304 2.750 1.00 0.35 C ATOM 79 O VAL A 5 -1.070 -7.231 2.154 1.00 0.46 O ATOM 80 CB VAL A 5 0.026 -4.797 0.884 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.184 -3.945 1.304 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.056 -3.835 0.268 1.00 0.56 C ATOM 0 H VAL A 5 1.495 -7.033 0.939 1.00 0.35 H new ATOM 0 HA VAL A 5 0.965 -4.809 2.752 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.245 -5.553 0.147 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.565 -3.402 0.439 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.966 -4.593 1.699 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.880 -3.235 2.073 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.608 -3.317 -0.580 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.366 -3.105 1.016 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.925 -4.400 -0.069 1.00 0.56 H new ATOM 92 N LYS A 6 -0.942 -6.174 4.021 1.00 0.36 N ATOM 93 CA LYS A 6 -1.988 -6.856 4.719 1.00 0.39 C ATOM 94 C LYS A 6 -3.352 -6.274 4.574 1.00 0.46 C ATOM 95 O LYS A 6 -3.533 -5.059 4.636 1.00 0.53 O ATOM 96 CB LYS A 6 -1.504 -7.028 6.168 1.00 0.54 C ATOM 97 CG LYS A 6 -2.554 -7.469 7.191 1.00 1.22 C ATOM 98 CD LYS A 6 -2.152 -7.660 8.655 1.00 1.37 C ATOM 99 CE LYS A 6 -0.834 -8.368 8.976 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.891 -9.821 8.700 1.00 2.09 N ATOM 0 H LYS A 6 -0.485 -5.501 4.636 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.156 -7.830 4.259 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.695 -7.758 6.173 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.080 -6.081 6.501 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.360 -6.735 7.168 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.972 -8.413 6.842 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.117 -6.674 9.118 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.952 -8.215 9.146 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -0.032 -7.921 8.388 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.586 -8.210 10.026 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.025 -10.255 8.933 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.638 -10.255 9.279 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.101 -9.975 7.693 1.00 2.09 H new ATOM 114 N THR A 7 -4.381 -7.110 4.345 1.00 0.58 N ATOM 115 CA THR A 7 -5.710 -6.597 4.225 1.00 0.78 C ATOM 116 C THR A 7 -6.435 -6.773 5.515 1.00 0.94 C ATOM 117 O THR A 7 -5.889 -7.327 6.469 1.00 0.99 O ATOM 118 CB THR A 7 -6.451 -7.253 3.099 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.784 -8.614 3.325 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.522 -7.140 1.878 1.00 0.92 C ATOM 0 H THR A 7 -4.297 -8.122 4.245 1.00 0.58 H new ATOM 0 HA THR A 7 -5.650 -5.533 3.994 1.00 0.78 H new ATOM 0 HB THR A 7 -7.412 -6.755 2.969 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.265 -8.966 2.547 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.000 -7.600 1.013 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.325 -6.089 1.667 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.582 -7.650 2.088 1.00 0.92 H new ATOM 128 N LEU A 8 -7.655 -6.219 5.630 1.00 1.17 N ATOM 129 CA LEU A 8 -8.514 -6.393 6.760 1.00 1.39 C ATOM 130 C LEU A 8 -8.779 -7.834 7.030 1.00 1.44 C ATOM 131 O LEU A 8 -8.696 -8.277 8.174 1.00 1.60 O ATOM 132 CB LEU A 8 -9.902 -5.731 6.739 1.00 1.66 C ATOM 133 CG LEU A 8 -10.695 -5.616 8.051 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.374 -4.249 8.239 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.674 -6.771 8.321 1.00 2.43 C ATOM 0 H LEU A 8 -8.060 -5.625 4.906 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.926 -5.884 7.523 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.780 -4.724 6.339 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.519 -6.283 6.030 1.00 1.66 H new ATOM 0 HG LEU A 8 -9.922 -5.703 8.815 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.915 -4.239 9.185 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.617 -3.465 8.245 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -12.071 -4.073 7.420 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.186 -6.600 9.268 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -12.407 -6.822 7.516 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -11.124 -7.711 8.370 1.00 2.43 H new ATOM 147 N THR A 9 -9.164 -8.657 6.037 1.00 1.41 N ATOM 148 CA THR A 9 -9.488 -10.037 6.224 1.00 1.51 C ATOM 149 C THR A 9 -8.320 -10.949 6.379 1.00 1.37 C ATOM 150 O THR A 9 -8.488 -12.167 6.417 1.00 1.62 O ATOM 151 CB THR A 9 -10.386 -10.524 5.126 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.962 -10.023 3.866 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.808 -9.952 5.262 1.00 2.08 C ATOM 0 H THR A 9 -9.253 -8.349 5.069 1.00 1.41 H new ATOM 0 HA THR A 9 -10.008 -10.073 7.182 1.00 1.51 H new ATOM 0 HB THR A 9 -10.358 -11.611 5.195 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.560 -10.354 3.164 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.430 -10.327 4.449 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.234 -10.260 6.217 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.768 -8.864 5.216 1.00 2.08 H new ATOM 161 N GLY A 10 -7.086 -10.416 6.422 1.00 1.18 N ATOM 162 CA GLY A 10 -5.912 -11.207 6.620 1.00 1.22 C ATOM 163 C GLY A 10 -5.170 -11.728 5.437 1.00 0.99 C ATOM 164 O GLY A 10 -4.342 -12.612 5.653 1.00 1.31 O ATOM 0 H GLY A 10 -6.900 -9.418 6.317 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.213 -10.612 7.208 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.195 -12.064 7.232 1.00 1.22 H new ATOM 168 N LYS A 11 -5.366 -11.191 4.220 1.00 0.73 N ATOM 169 CA LYS A 11 -4.699 -11.708 3.065 1.00 0.60 C ATOM 170 C LYS A 11 -3.519 -10.859 2.737 1.00 0.51 C ATOM 171 O LYS A 11 -3.538 -9.639 2.900 1.00 0.63 O ATOM 172 CB LYS A 11 -5.690 -11.881 1.901 1.00 0.75 C ATOM 173 CG LYS A 11 -5.083 -12.372 0.586 1.00 0.87 C ATOM 174 CD LYS A 11 -4.780 -11.210 -0.361 1.00 1.04 C ATOM 175 CE LYS A 11 -4.461 -11.532 -1.822 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.575 -11.896 -2.726 1.00 1.40 N ATOM 0 H LYS A 11 -5.984 -10.401 4.035 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.311 -12.705 3.271 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.465 -12.584 2.208 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -6.181 -10.925 1.720 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.166 -12.924 0.791 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -5.771 -13.066 0.103 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.638 -10.538 -0.348 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -3.935 -10.657 0.050 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.957 -10.665 -2.250 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -3.745 -12.354 -1.831 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.258 -12.633 -3.388 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.374 -12.255 -2.165 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.877 -11.057 -3.261 1.00 1.40 H new ATOM 190 N THR A 12 -2.433 -11.468 2.230 1.00 0.49 N ATOM 191 CA THR A 12 -1.232 -10.716 2.043 1.00 0.48 C ATOM 192 C THR A 12 -1.077 -10.450 0.585 1.00 0.52 C ATOM 193 O THR A 12 -1.154 -11.348 -0.252 1.00 0.72 O ATOM 194 CB THR A 12 -0.148 -11.594 2.595 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.415 -12.003 3.928 1.00 0.77 O ATOM 196 CG2 THR A 12 1.144 -10.759 2.635 1.00 0.78 C ATOM 0 H THR A 12 -2.384 -12.450 1.957 1.00 0.49 H new ATOM 0 HA THR A 12 -1.218 -9.747 2.541 1.00 0.48 H new ATOM 0 HB THR A 12 -0.073 -12.480 1.965 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.315 -12.574 4.247 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.957 -11.366 3.032 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.396 -10.430 1.627 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.995 -9.889 3.274 1.00 0.78 H new ATOM 204 N ILE A 13 -0.901 -9.193 0.142 1.00 0.48 N ATOM 205 CA ILE A 13 -0.717 -8.859 -1.236 1.00 0.55 C ATOM 206 C ILE A 13 0.746 -8.641 -1.421 1.00 0.51 C ATOM 207 O ILE A 13 1.230 -7.612 -0.951 1.00 0.56 O ATOM 208 CB ILE A 13 -1.526 -7.725 -1.792 1.00 0.69 C ATOM 209 CG1 ILE A 13 -3.002 -7.816 -1.372 1.00 1.15 C ATOM 210 CG2 ILE A 13 -1.243 -7.552 -3.295 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.732 -6.477 -1.464 1.00 1.55 C ATOM 0 H ILE A 13 -0.886 -8.383 0.762 1.00 0.48 H new ATOM 0 HA ILE A 13 -1.107 -9.692 -1.820 1.00 0.55 H new ATOM 0 HB ILE A 13 -1.208 -6.783 -1.346 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -3.510 -8.545 -2.004 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -3.061 -8.186 -0.348 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.837 -6.725 -3.684 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -0.184 -7.339 -3.444 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.507 -8.469 -3.823 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.769 -6.606 -1.155 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.246 -5.752 -0.811 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.702 -6.116 -2.492 1.00 1.55 H new ATOM 223 N THR A 14 1.468 -9.562 -2.082 1.00 0.55 N ATOM 224 CA THR A 14 2.888 -9.502 -2.236 1.00 0.54 C ATOM 225 C THR A 14 3.184 -8.773 -3.501 1.00 0.55 C ATOM 226 O THR A 14 2.781 -9.123 -4.609 1.00 0.72 O ATOM 227 CB THR A 14 3.634 -10.802 -2.299 1.00 0.67 C ATOM 228 OG1 THR A 14 3.144 -11.652 -1.272 1.00 1.08 O ATOM 229 CG2 THR A 14 5.113 -10.464 -2.044 1.00 1.03 C ATOM 0 H THR A 14 1.048 -10.379 -2.526 1.00 0.55 H new ATOM 0 HA THR A 14 3.234 -9.014 -1.325 1.00 0.54 H new ATOM 0 HB THR A 14 3.511 -11.305 -3.258 1.00 0.67 H new ATOM 0 HG1 THR A 14 3.727 -11.587 -0.487 1.00 1.08 H new ATOM 0 HG21 THR A 14 5.706 -11.378 -2.078 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.466 -9.773 -2.810 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.216 -10.001 -1.063 1.00 1.03 H new ATOM 237 N LEU A 15 4.020 -7.722 -3.410 1.00 0.50 N ATOM 238 CA LEU A 15 4.455 -6.830 -4.439 1.00 0.55 C ATOM 239 C LEU A 15 5.944 -6.782 -4.450 1.00 0.52 C ATOM 240 O LEU A 15 6.590 -7.088 -3.449 1.00 0.58 O ATOM 241 CB LEU A 15 3.943 -5.397 -4.218 1.00 0.69 C ATOM 242 CG LEU A 15 2.418 -5.282 -4.054 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.193 -3.794 -3.738 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.557 -5.816 -5.210 1.00 1.55 C ATOM 0 H LEU A 15 4.435 -7.473 -2.512 1.00 0.50 H new ATOM 0 HA LEU A 15 4.056 -7.205 -5.382 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.423 -4.986 -3.330 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.252 -4.780 -5.062 1.00 0.69 H new ATOM 0 HG LEU A 15 2.072 -5.945 -3.261 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.128 -3.608 -3.602 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.726 -3.531 -2.824 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.565 -3.187 -4.563 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.502 -5.677 -4.972 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.798 -5.273 -6.124 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.760 -6.877 -5.354 1.00 1.55 H new ATOM 256 N GLU A 16 6.540 -6.328 -5.569 1.00 0.59 N ATOM 257 CA GLU A 16 7.934 -6.030 -5.667 1.00 0.63 C ATOM 258 C GLU A 16 8.096 -4.612 -6.093 1.00 0.65 C ATOM 259 O GLU A 16 7.673 -4.125 -7.141 1.00 0.81 O ATOM 260 CB GLU A 16 8.833 -7.051 -6.384 1.00 0.76 C ATOM 261 CG GLU A 16 9.043 -8.388 -5.668 1.00 1.41 C ATOM 262 CD GLU A 16 10.116 -9.229 -6.342 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.306 -8.814 -6.379 1.00 1.95 O ATOM 264 OE2 GLU A 16 9.778 -10.320 -6.875 1.00 1.92 O ATOM 0 H GLU A 16 6.030 -6.163 -6.437 1.00 0.59 H new ATOM 0 HA GLU A 16 8.348 -6.147 -4.665 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.407 -7.252 -7.367 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.809 -6.593 -6.547 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.324 -8.204 -4.631 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.105 -8.942 -5.651 1.00 1.41 H new ATOM 271 N VAL A 17 8.684 -3.776 -5.219 1.00 0.61 N ATOM 272 CA VAL A 17 8.904 -2.378 -5.428 1.00 0.63 C ATOM 273 C VAL A 17 10.332 -1.974 -5.306 1.00 0.65 C ATOM 274 O VAL A 17 11.231 -2.717 -4.913 1.00 0.76 O ATOM 275 CB VAL A 17 8.030 -1.609 -4.482 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.532 -1.915 -4.648 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.399 -1.900 -3.019 1.00 0.92 C ATOM 0 H VAL A 17 9.026 -4.095 -4.313 1.00 0.61 H new ATOM 0 HA VAL A 17 8.637 -2.146 -6.459 1.00 0.63 H new ATOM 0 HB VAL A 17 8.206 -0.562 -4.730 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.959 -1.325 -3.933 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.219 -1.662 -5.661 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.355 -2.975 -4.468 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.748 -1.328 -2.359 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.276 -2.964 -2.817 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.436 -1.615 -2.842 1.00 0.92 H new ATOM 287 N GLU A 18 10.617 -0.768 -5.827 1.00 0.68 N ATOM 288 CA GLU A 18 11.821 -0.078 -5.482 1.00 0.74 C ATOM 289 C GLU A 18 11.615 0.949 -4.422 1.00 0.71 C ATOM 290 O GLU A 18 10.542 1.549 -4.437 1.00 0.74 O ATOM 291 CB GLU A 18 12.391 0.629 -6.723 1.00 0.88 C ATOM 292 CG GLU A 18 13.837 1.118 -6.624 1.00 1.16 C ATOM 293 CD GLU A 18 14.858 0.052 -6.253 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.654 -1.128 -6.647 1.00 2.33 O ATOM 295 OE2 GLU A 18 15.828 0.326 -5.498 1.00 2.35 O ATOM 0 H GLU A 18 10.016 -0.272 -6.485 1.00 0.68 H new ATOM 0 HA GLU A 18 12.510 -0.832 -5.101 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.319 -0.055 -7.569 1.00 0.88 H new ATOM 0 HB3 GLU A 18 11.756 1.485 -6.950 1.00 0.88 H new ATOM 0 HG2 GLU A 18 14.122 1.554 -7.581 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.884 1.916 -5.883 1.00 1.16 H new ATOM 302 N PRO A 19 12.405 1.329 -3.462 1.00 0.74 N ATOM 303 CA PRO A 19 12.052 2.336 -2.504 1.00 0.74 C ATOM 304 C PRO A 19 11.843 3.689 -3.091 1.00 0.70 C ATOM 305 O PRO A 19 11.426 4.624 -2.408 1.00 0.74 O ATOM 306 CB PRO A 19 13.221 2.424 -1.527 1.00 0.86 C ATOM 307 CG PRO A 19 14.003 1.133 -1.813 1.00 0.95 C ATOM 308 CD PRO A 19 13.479 0.426 -3.073 1.00 0.82 C ATOM 0 HA PRO A 19 11.105 2.050 -2.046 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.828 3.312 -1.702 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.881 2.470 -0.492 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.060 1.367 -1.938 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.924 0.461 -0.958 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.243 0.335 -3.845 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.118 -0.581 -2.863 1.00 0.82 H new ATOM 316 N SER A 20 12.203 3.851 -4.377 1.00 0.70 N ATOM 317 CA SER A 20 11.969 5.020 -5.166 1.00 0.74 C ATOM 318 C SER A 20 10.633 5.113 -5.820 1.00 0.71 C ATOM 319 O SER A 20 10.184 6.061 -6.462 1.00 0.80 O ATOM 320 CB SER A 20 13.041 5.226 -6.250 1.00 0.89 C ATOM 321 OG SER A 20 12.948 4.155 -7.178 1.00 1.45 O ATOM 0 H SER A 20 12.688 3.119 -4.897 1.00 0.70 H new ATOM 0 HA SER A 20 12.015 5.809 -4.415 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.892 6.180 -6.755 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.034 5.255 -5.801 1.00 0.89 H new ATOM 0 HG SER A 20 13.623 4.270 -7.879 1.00 1.45 H new ATOM 327 N ASP A 21 9.832 4.062 -5.570 1.00 0.70 N ATOM 328 CA ASP A 21 8.482 4.004 -6.038 1.00 0.73 C ATOM 329 C ASP A 21 7.672 4.813 -5.084 1.00 0.64 C ATOM 330 O ASP A 21 7.996 4.939 -3.904 1.00 0.66 O ATOM 331 CB ASP A 21 7.927 2.597 -6.319 1.00 0.87 C ATOM 332 CG ASP A 21 8.627 1.973 -7.518 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.831 2.645 -8.564 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.827 0.730 -7.483 1.00 1.69 O ATOM 0 H ASP A 21 10.124 3.243 -5.037 1.00 0.70 H new ATOM 0 HA ASP A 21 8.431 4.427 -7.041 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.064 1.965 -5.442 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.855 2.654 -6.507 1.00 0.87 H new ATOM 339 N THR A 22 6.526 5.296 -5.595 1.00 0.63 N ATOM 340 CA THR A 22 5.566 6.031 -4.832 1.00 0.58 C ATOM 341 C THR A 22 4.358 5.232 -4.480 1.00 0.53 C ATOM 342 O THR A 22 4.122 4.155 -5.025 1.00 0.58 O ATOM 343 CB THR A 22 5.019 7.239 -5.535 1.00 0.63 C ATOM 344 OG1 THR A 22 4.583 7.041 -6.872 1.00 0.70 O ATOM 345 CG2 THR A 22 6.042 8.382 -5.643 1.00 0.75 C ATOM 0 H THR A 22 6.259 5.171 -6.571 1.00 0.63 H new ATOM 0 HA THR A 22 6.144 6.313 -3.952 1.00 0.58 H new ATOM 0 HB THR A 22 4.168 7.476 -4.896 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.245 7.886 -7.235 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.589 9.228 -6.160 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.350 8.690 -4.644 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.913 8.039 -6.201 1.00 0.75 H new ATOM 353 N ILE A 23 3.538 5.719 -3.532 1.00 0.51 N ATOM 354 CA ILE A 23 2.300 5.157 -3.088 1.00 0.48 C ATOM 355 C ILE A 23 1.311 5.010 -4.194 1.00 0.48 C ATOM 356 O ILE A 23 0.770 3.921 -4.381 1.00 0.51 O ATOM 357 CB ILE A 23 1.803 5.906 -1.887 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.907 6.146 -0.844 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.520 5.300 -1.294 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.417 4.806 -0.313 1.00 0.73 C ATOM 0 H ILE A 23 3.762 6.581 -3.034 1.00 0.51 H new ATOM 0 HA ILE A 23 2.467 4.130 -2.762 1.00 0.48 H new ATOM 0 HB ILE A 23 1.514 6.896 -2.241 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.728 6.706 -1.292 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.520 6.749 -0.023 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.208 5.884 -0.428 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.270 5.315 -2.045 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.711 4.271 -0.988 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.199 4.981 0.426 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.595 4.262 0.151 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.821 4.218 -1.137 1.00 0.73 H new ATOM 372 N GLU A 24 1.271 6.053 -5.041 1.00 0.50 N ATOM 373 CA GLU A 24 0.683 5.935 -6.339 1.00 0.53 C ATOM 374 C GLU A 24 0.981 4.737 -7.173 1.00 0.50 C ATOM 375 O GLU A 24 0.135 3.887 -7.448 1.00 0.55 O ATOM 376 CB GLU A 24 0.955 7.257 -7.076 1.00 0.64 C ATOM 377 CG GLU A 24 0.144 7.581 -8.333 1.00 0.95 C ATOM 378 CD GLU A 24 0.490 8.938 -8.928 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.367 8.978 -9.832 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.244 9.910 -8.603 1.00 1.62 O ATOM 0 H GLU A 24 1.645 6.978 -4.828 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.376 5.749 -6.163 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.801 8.069 -6.365 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.010 7.271 -7.351 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.318 6.807 -9.081 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.918 7.557 -8.090 1.00 0.95 H new ATOM 387 N ASN A 25 2.282 4.575 -7.475 1.00 0.51 N ATOM 388 CA ASN A 25 2.786 3.468 -8.226 1.00 0.52 C ATOM 389 C ASN A 25 2.517 2.127 -7.632 1.00 0.47 C ATOM 390 O ASN A 25 2.286 1.143 -8.331 1.00 0.53 O ATOM 391 CB ASN A 25 4.303 3.632 -8.423 1.00 0.64 C ATOM 392 CG ASN A 25 4.643 3.098 -9.807 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.203 2.003 -9.838 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.393 3.959 -10.830 1.00 1.57 N ATOM 0 H ASN A 25 3.005 5.235 -7.188 1.00 0.51 H new ATOM 0 HA ASN A 25 2.247 3.490 -9.173 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.590 4.680 -8.335 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.851 3.085 -7.655 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.685 3.723 -11.778 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.914 4.841 -10.649 1.00 1.57 H new ATOM 401 N VAL A 26 2.500 2.046 -6.289 1.00 0.45 N ATOM 402 CA VAL A 26 2.143 0.979 -5.406 1.00 0.44 C ATOM 403 C VAL A 26 0.735 0.506 -5.512 1.00 0.40 C ATOM 404 O VAL A 26 0.457 -0.678 -5.697 1.00 0.44 O ATOM 405 CB VAL A 26 2.522 1.239 -3.978 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.977 0.116 -3.080 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.041 1.253 -3.735 1.00 0.62 C ATOM 0 H VAL A 26 2.782 2.861 -5.745 1.00 0.45 H new ATOM 0 HA VAL A 26 2.753 0.151 -5.768 1.00 0.44 H new ATOM 0 HB VAL A 26 2.105 2.219 -3.748 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.256 0.311 -2.044 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.891 0.079 -3.163 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.398 -0.839 -3.396 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.239 1.447 -2.681 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.463 0.287 -4.012 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.499 2.036 -4.340 1.00 0.62 H new ATOM 417 N LYS A 27 -0.133 1.533 -5.507 1.00 0.40 N ATOM 418 CA LYS A 27 -1.546 1.365 -5.640 1.00 0.41 C ATOM 419 C LYS A 27 -1.902 0.918 -7.016 1.00 0.38 C ATOM 420 O LYS A 27 -2.776 0.062 -7.149 1.00 0.42 O ATOM 421 CB LYS A 27 -2.356 2.516 -5.020 1.00 0.51 C ATOM 422 CG LYS A 27 -2.326 2.675 -3.498 1.00 0.76 C ATOM 423 CD LYS A 27 -3.054 3.969 -3.128 1.00 0.82 C ATOM 424 CE LYS A 27 -2.967 5.289 -3.897 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.557 6.420 -3.147 1.00 1.11 N ATOM 0 H LYS A 27 0.156 2.506 -5.408 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.873 0.535 -5.013 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.003 3.448 -5.461 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.396 2.394 -5.323 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.805 1.821 -3.019 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.297 2.705 -3.141 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.113 3.714 -3.094 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.749 4.200 -2.107 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.923 5.509 -4.118 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -3.480 5.184 -4.853 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.707 7.223 -3.791 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.468 6.128 -2.739 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -2.911 6.705 -2.383 1.00 1.11 H new ATOM 439 N ALA A 28 -1.160 1.328 -8.060 1.00 0.39 N ATOM 440 CA ALA A 28 -1.267 0.863 -9.408 1.00 0.39 C ATOM 441 C ALA A 28 -0.827 -0.550 -9.587 1.00 0.36 C ATOM 442 O ALA A 28 -1.261 -1.152 -10.567 1.00 0.42 O ATOM 443 CB ALA A 28 -0.467 1.820 -10.309 1.00 0.51 C ATOM 0 H ALA A 28 -0.433 2.036 -7.953 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.320 0.864 -9.689 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.533 1.486 -11.344 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.877 2.826 -10.226 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.577 1.827 -9.996 1.00 0.51 H new ATOM 449 N LYS A 29 0.067 -1.148 -8.781 1.00 0.39 N ATOM 450 CA LYS A 29 0.619 -2.468 -8.777 1.00 0.43 C ATOM 451 C LYS A 29 -0.405 -3.405 -8.236 1.00 0.44 C ATOM 452 O LYS A 29 -0.716 -4.494 -8.717 1.00 0.54 O ATOM 453 CB LYS A 29 1.935 -2.595 -7.991 1.00 0.54 C ATOM 454 CG LYS A 29 3.137 -1.967 -8.700 1.00 0.65 C ATOM 455 CD LYS A 29 4.219 -1.727 -7.647 1.00 1.08 C ATOM 456 CE LYS A 29 5.463 -1.144 -8.321 1.00 1.24 C ATOM 457 NZ LYS A 29 6.140 -2.154 -9.165 1.00 1.44 N ATOM 0 H LYS A 29 0.463 -0.612 -8.009 1.00 0.39 H new ATOM 0 HA LYS A 29 0.876 -2.717 -9.806 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.813 -2.124 -7.016 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.141 -3.650 -7.812 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.506 -2.627 -9.485 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.853 -1.030 -9.178 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.852 -1.043 -6.882 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.468 -2.662 -7.146 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.180 -0.287 -8.932 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.154 -0.780 -7.561 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 7.078 -1.801 -9.444 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.248 -3.038 -8.629 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.570 -2.333 -10.017 1.00 1.44 H new ATOM 471 N ILE A 30 -1.107 -3.009 -7.159 1.00 0.41 N ATOM 472 CA ILE A 30 -2.267 -3.654 -6.629 1.00 0.44 C ATOM 473 C ILE A 30 -3.409 -3.705 -7.586 1.00 0.45 C ATOM 474 O ILE A 30 -4.054 -4.750 -7.659 1.00 0.56 O ATOM 475 CB ILE A 30 -2.647 -3.084 -5.295 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.531 -3.294 -4.258 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.936 -3.768 -4.809 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.722 -2.642 -2.889 1.00 1.32 C ATOM 0 H ILE A 30 -0.845 -2.182 -6.623 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.995 -4.697 -6.468 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.804 -2.011 -5.407 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.406 -4.366 -4.108 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.599 -2.921 -4.683 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.221 -3.360 -3.839 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.736 -3.589 -5.527 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.766 -4.841 -4.716 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.864 -2.868 -2.255 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.809 -1.562 -3.009 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.629 -3.030 -2.425 1.00 1.32 H new ATOM 490 N GLN A 31 -3.664 -2.698 -8.441 1.00 0.41 N ATOM 491 CA GLN A 31 -4.620 -2.665 -9.504 1.00 0.48 C ATOM 492 C GLN A 31 -4.329 -3.690 -10.544 1.00 0.52 C ATOM 493 O GLN A 31 -5.211 -4.354 -11.088 1.00 0.66 O ATOM 494 CB GLN A 31 -4.504 -1.232 -10.051 1.00 0.52 C ATOM 495 CG GLN A 31 -5.653 -0.955 -11.023 1.00 0.70 C ATOM 496 CD GLN A 31 -5.563 0.416 -11.678 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.482 0.897 -12.015 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.717 1.105 -11.884 1.00 1.43 N ATOM 0 H GLN A 31 -3.147 -1.821 -8.379 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.630 -2.902 -9.170 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.529 -0.516 -9.230 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.548 -1.102 -10.557 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.658 -1.722 -11.798 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.600 -1.035 -10.489 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.610 0.700 -11.602 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.690 2.027 -12.320 1.00 1.43 H new ATOM 507 N ASP A 32 -3.045 -3.940 -10.859 1.00 0.50 N ATOM 508 CA ASP A 32 -2.587 -5.058 -11.626 1.00 0.60 C ATOM 509 C ASP A 32 -2.695 -6.432 -11.059 1.00 0.65 C ATOM 510 O ASP A 32 -3.121 -7.339 -11.772 1.00 0.81 O ATOM 511 CB ASP A 32 -1.125 -4.813 -12.035 1.00 0.67 C ATOM 512 CG ASP A 32 -0.734 -5.686 -13.219 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.251 -5.459 -14.345 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.132 -6.590 -13.072 1.00 1.51 O ATOM 0 H ASP A 32 -2.285 -3.328 -10.562 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.297 -5.082 -12.453 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.987 -3.763 -12.292 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.468 -5.023 -11.191 1.00 0.67 H new ATOM 519 N LYS A 33 -2.184 -6.647 -9.834 1.00 0.62 N ATOM 520 CA LYS A 33 -2.144 -7.919 -9.181 1.00 0.73 C ATOM 521 C LYS A 33 -3.500 -8.391 -8.785 1.00 0.69 C ATOM 522 O LYS A 33 -3.848 -9.537 -9.065 1.00 0.83 O ATOM 523 CB LYS A 33 -1.128 -7.919 -8.026 1.00 0.85 C ATOM 524 CG LYS A 33 -1.036 -9.189 -7.178 1.00 1.31 C ATOM 525 CD LYS A 33 -0.327 -10.361 -7.862 1.00 1.71 C ATOM 526 CE LYS A 33 1.190 -10.170 -7.894 1.00 2.26 C ATOM 527 NZ LYS A 33 1.800 -11.440 -8.351 1.00 2.62 N ATOM 0 H LYS A 33 -1.779 -5.898 -9.272 1.00 0.62 H new ATOM 0 HA LYS A 33 -1.787 -8.655 -9.901 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.141 -7.719 -8.444 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.369 -7.087 -7.364 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.512 -8.955 -6.252 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.044 -9.501 -6.904 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.565 -11.286 -7.337 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.701 -10.467 -8.880 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.458 -9.355 -8.566 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.562 -9.903 -6.905 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.834 -11.337 -8.382 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.548 -12.203 -7.691 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.447 -11.673 -9.301 1.00 2.62 H new ATOM 541 N GLU A 34 -4.295 -7.568 -8.080 1.00 0.63 N ATOM 542 CA GLU A 34 -5.524 -7.924 -7.442 1.00 0.67 C ATOM 543 C GLU A 34 -6.705 -7.313 -8.116 1.00 0.69 C ATOM 544 O GLU A 34 -7.829 -7.812 -8.060 1.00 0.95 O ATOM 545 CB GLU A 34 -5.456 -7.412 -5.993 1.00 0.73 C ATOM 546 CG GLU A 34 -4.425 -8.159 -5.145 1.00 0.83 C ATOM 547 CD GLU A 34 -4.809 -9.630 -5.065 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.952 -9.859 -4.588 1.00 1.37 O ATOM 549 OE2 GLU A 34 -3.978 -10.534 -5.353 1.00 1.48 O ATOM 0 H GLU A 34 -4.062 -6.584 -7.947 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.646 -9.006 -7.490 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.212 -6.350 -6.000 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.439 -7.511 -5.532 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -3.432 -8.054 -5.583 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.379 -7.728 -4.145 1.00 0.83 H new ATOM 556 N GLY A 35 -6.544 -6.179 -8.820 1.00 0.63 N ATOM 557 CA GLY A 35 -7.673 -5.662 -9.528 1.00 0.68 C ATOM 558 C GLY A 35 -8.494 -4.670 -8.778 1.00 0.76 C ATOM 559 O GLY A 35 -9.721 -4.753 -8.798 1.00 1.12 O ATOM 0 H GLY A 35 -5.680 -5.643 -8.899 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.322 -5.197 -10.449 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.313 -6.496 -9.816 1.00 0.68 H new ATOM 563 N ILE A 36 -7.824 -3.775 -8.029 1.00 0.70 N ATOM 564 CA ILE A 36 -8.496 -2.853 -7.168 1.00 0.76 C ATOM 565 C ILE A 36 -8.244 -1.440 -7.567 1.00 0.71 C ATOM 566 O ILE A 36 -7.070 -1.107 -7.719 1.00 0.73 O ATOM 567 CB ILE A 36 -8.038 -2.968 -5.745 1.00 0.88 C ATOM 568 CG1 ILE A 36 -7.989 -4.412 -5.214 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.022 -2.202 -4.845 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.373 -4.489 -3.818 1.00 1.16 C ATOM 0 H ILE A 36 -6.808 -3.691 -8.021 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.552 -3.107 -7.256 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.025 -2.565 -5.724 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -8.998 -4.823 -5.188 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.411 -5.031 -5.900 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.700 -2.278 -3.806 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.046 -1.153 -5.142 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.019 -2.631 -4.948 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.359 -5.526 -3.483 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.354 -4.103 -3.848 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.966 -3.892 -3.125 1.00 1.16 H new ATOM 582 N PRO A 37 -9.133 -0.521 -7.807 1.00 0.75 N ATOM 583 CA PRO A 37 -8.802 0.830 -8.153 1.00 0.79 C ATOM 584 C PRO A 37 -8.080 1.632 -7.126 1.00 0.75 C ATOM 585 O PRO A 37 -8.355 1.470 -5.937 1.00 0.75 O ATOM 586 CB PRO A 37 -10.083 1.590 -8.491 1.00 0.95 C ATOM 587 CG PRO A 37 -10.843 0.416 -9.129 1.00 1.02 C ATOM 588 CD PRO A 37 -10.497 -0.787 -8.239 1.00 0.85 C ATOM 0 HA PRO A 37 -8.112 0.720 -8.990 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.584 1.998 -7.613 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.920 2.420 -9.179 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.917 0.601 -9.148 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.529 0.252 -10.160 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.177 -0.865 -7.391 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.566 -1.725 -8.790 1.00 0.85 H new ATOM 596 N PRO A 38 -7.191 2.514 -7.477 1.00 0.81 N ATOM 597 CA PRO A 38 -6.423 3.211 -6.487 1.00 0.85 C ATOM 598 C PRO A 38 -7.242 4.128 -5.644 1.00 0.89 C ATOM 599 O PRO A 38 -6.925 4.362 -4.479 1.00 0.99 O ATOM 600 CB PRO A 38 -5.351 4.017 -7.218 1.00 1.01 C ATOM 601 CG PRO A 38 -5.128 3.178 -8.486 1.00 1.25 C ATOM 602 CD PRO A 38 -6.430 2.392 -8.711 1.00 0.98 C ATOM 0 HA PRO A 38 -5.993 2.474 -5.809 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.688 5.027 -7.451 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.440 4.114 -6.627 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.905 3.816 -9.341 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.281 2.503 -8.363 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.989 2.796 -9.555 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.220 1.347 -8.938 1.00 0.98 H new ATOM 610 N ASP A 39 -8.396 4.641 -6.105 1.00 0.96 N ATOM 611 CA ASP A 39 -9.201 5.477 -5.268 1.00 1.11 C ATOM 612 C ASP A 39 -9.939 4.898 -4.111 1.00 1.00 C ATOM 613 O ASP A 39 -10.389 5.661 -3.258 1.00 1.14 O ATOM 614 CB ASP A 39 -10.173 6.241 -6.183 1.00 1.39 C ATOM 615 CG ASP A 39 -9.362 7.137 -7.108 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.685 8.046 -6.557 1.00 2.23 O ATOM 617 OD2 ASP A 39 -9.490 7.002 -8.354 1.00 2.25 O ATOM 0 H ASP A 39 -8.768 4.481 -7.041 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.469 6.094 -4.746 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.775 5.542 -6.764 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.864 6.838 -5.588 1.00 1.39 H new ATOM 622 N GLN A 40 -10.004 3.555 -4.134 1.00 0.87 N ATOM 623 CA GLN A 40 -10.529 2.683 -3.130 1.00 0.84 C ATOM 624 C GLN A 40 -9.456 2.430 -2.127 1.00 0.67 C ATOM 625 O GLN A 40 -9.812 2.297 -0.957 1.00 0.80 O ATOM 626 CB GLN A 40 -10.875 1.318 -3.749 1.00 0.95 C ATOM 627 CG GLN A 40 -11.990 1.403 -4.792 1.00 1.32 C ATOM 628 CD GLN A 40 -12.618 0.098 -5.261 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.179 -0.950 -4.790 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.646 0.205 -6.146 1.00 2.02 N ATOM 0 H GLN A 40 -9.654 3.031 -4.936 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.413 3.142 -2.687 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -9.982 0.898 -4.212 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.176 0.632 -2.958 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.783 2.030 -4.385 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.593 1.918 -5.667 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.938 1.124 -6.480 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.125 -0.633 -6.476 1.00 2.02 H new ATOM 639 N GLN A 41 -8.185 2.312 -2.550 1.00 0.56 N ATOM 640 CA GLN A 41 -7.091 1.936 -1.709 1.00 0.51 C ATOM 641 C GLN A 41 -6.615 3.039 -0.828 1.00 0.49 C ATOM 642 O GLN A 41 -5.933 3.994 -1.197 1.00 0.65 O ATOM 643 CB GLN A 41 -5.962 1.481 -2.649 1.00 0.67 C ATOM 644 CG GLN A 41 -6.237 0.202 -3.443 1.00 0.69 C ATOM 645 CD GLN A 41 -5.129 -0.222 -4.397 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.005 -0.453 -3.953 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.272 -0.153 -5.748 1.00 0.61 N ATOM 0 H GLN A 41 -7.908 2.485 -3.516 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.413 1.146 -1.030 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.753 2.286 -3.353 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.059 1.333 -2.057 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.419 -0.611 -2.740 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.154 0.340 -4.016 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.188 0.037 -6.155 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.463 -0.291 -6.354 1.00 0.61 H new ATOM 656 N ARG A 42 -6.846 2.994 0.497 1.00 0.47 N ATOM 657 CA ARG A 42 -6.178 3.765 1.498 1.00 0.55 C ATOM 658 C ARG A 42 -5.158 2.941 2.206 1.00 0.46 C ATOM 659 O ARG A 42 -5.416 1.915 2.832 1.00 0.52 O ATOM 660 CB ARG A 42 -7.133 4.244 2.604 1.00 0.73 C ATOM 661 CG ARG A 42 -8.326 5.052 2.091 1.00 1.04 C ATOM 662 CD ARG A 42 -8.940 5.968 3.151 1.00 1.28 C ATOM 663 NE ARG A 42 -9.893 6.740 2.305 1.00 1.69 N ATOM 664 CZ ARG A 42 -10.881 7.501 2.861 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.868 7.742 4.204 1.00 2.34 N ATOM 666 NH2 ARG A 42 -11.800 8.202 2.137 1.00 2.78 N ATOM 0 H ARG A 42 -7.551 2.373 0.895 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.741 4.609 0.964 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.503 3.377 3.151 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.573 4.853 3.314 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -8.008 5.655 1.240 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -9.091 4.366 1.727 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.442 5.412 3.943 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.198 6.606 3.631 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.806 6.699 1.290 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.124 7.355 4.784 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.602 8.309 4.627 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -11.774 8.176 1.118 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -12.514 8.752 2.615 1.00 2.78 H new ATOM 680 N LEU A 43 -3.854 3.249 2.089 1.00 0.46 N ATOM 681 CA LEU A 43 -2.702 2.593 2.627 1.00 0.42 C ATOM 682 C LEU A 43 -2.187 3.282 3.844 1.00 0.43 C ATOM 683 O LEU A 43 -1.826 4.455 3.924 1.00 0.55 O ATOM 684 CB LEU A 43 -1.529 2.431 1.645 1.00 0.55 C ATOM 685 CG LEU A 43 -1.854 1.456 0.500 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.672 1.231 -0.458 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.312 0.090 1.041 1.00 1.12 C ATOM 0 H LEU A 43 -3.576 4.066 1.545 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.072 1.597 2.869 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.271 3.404 1.228 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.653 2.073 2.186 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.661 1.929 -0.059 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.967 0.534 -1.242 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.382 2.181 -0.907 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.172 0.819 0.096 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.534 -0.576 0.207 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.520 -0.344 1.651 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.207 0.221 1.649 1.00 1.12 H new ATOM 699 N ILE A 44 -2.125 2.460 4.907 1.00 0.42 N ATOM 700 CA ILE A 44 -1.724 2.805 6.235 1.00 0.46 C ATOM 701 C ILE A 44 -0.400 2.200 6.558 1.00 0.42 C ATOM 702 O ILE A 44 -0.189 1.016 6.299 1.00 0.53 O ATOM 703 CB ILE A 44 -2.738 2.484 7.292 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.114 3.040 6.887 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.429 3.088 8.673 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.111 4.553 6.670 1.00 1.27 C ATOM 0 H ILE A 44 -2.376 1.474 4.829 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.637 3.891 6.244 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.718 1.397 7.371 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.442 2.549 5.971 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.841 2.792 7.660 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.212 2.807 9.377 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.470 2.712 9.028 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.386 4.174 8.594 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.111 4.882 6.387 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.813 5.052 7.592 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.407 4.805 5.877 1.00 1.27 H new ATOM 718 N PHE A 45 0.542 2.923 7.189 1.00 0.42 N ATOM 719 CA PHE A 45 1.750 2.308 7.646 1.00 0.46 C ATOM 720 C PHE A 45 1.642 2.018 9.103 1.00 0.68 C ATOM 721 O PHE A 45 1.293 0.902 9.486 1.00 1.50 O ATOM 722 CB PHE A 45 2.959 3.187 7.284 1.00 0.56 C ATOM 723 CG PHE A 45 4.316 2.618 7.522 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.488 1.263 7.682 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.379 3.457 7.288 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.748 0.720 7.779 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.635 2.937 7.496 1.00 1.33 C ATOM 728 CZ PHE A 45 6.810 1.591 7.714 1.00 1.02 C ATOM 0 H PHE A 45 0.470 3.922 7.381 1.00 0.42 H new ATOM 0 HA PHE A 45 1.905 1.353 7.145 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.883 3.446 6.228 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.880 4.117 7.847 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.624 0.618 7.732 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.235 4.475 6.957 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.897 -0.343 7.901 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.493 3.593 7.488 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.811 1.206 7.838 1.00 1.02 H new ATOM 738 N ALA A 46 2.008 2.974 9.975 1.00 0.81 N ATOM 739 CA ALA A 46 1.995 2.702 11.379 1.00 0.96 C ATOM 740 C ALA A 46 0.966 3.486 12.118 1.00 0.97 C ATOM 741 O ALA A 46 0.750 3.455 13.329 1.00 1.21 O ATOM 742 CB ALA A 46 3.335 3.108 12.015 1.00 1.20 C ATOM 0 H ALA A 46 2.307 3.915 9.717 1.00 0.81 H new ATOM 0 HA ALA A 46 1.788 1.635 11.458 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.310 2.895 13.084 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.144 2.543 11.551 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.502 4.174 11.861 1.00 1.20 H new ATOM 748 N GLY A 47 0.353 4.439 11.392 1.00 0.99 N ATOM 749 CA GLY A 47 -0.616 5.239 12.072 1.00 1.10 C ATOM 750 C GLY A 47 -0.944 6.291 11.069 1.00 1.03 C ATOM 751 O GLY A 47 -2.096 6.668 10.861 1.00 1.30 O ATOM 0 H GLY A 47 0.511 4.647 10.406 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.495 4.658 12.350 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.213 5.668 12.990 1.00 1.10 H new ATOM 755 N LYS A 48 0.083 6.784 10.352 1.00 0.98 N ATOM 756 CA LYS A 48 -0.140 7.725 9.299 1.00 1.05 C ATOM 757 C LYS A 48 -0.684 7.129 8.046 1.00 0.84 C ATOM 758 O LYS A 48 -0.505 5.957 7.719 1.00 0.81 O ATOM 759 CB LYS A 48 1.068 8.525 8.782 1.00 1.42 C ATOM 760 CG LYS A 48 1.790 9.274 9.903 1.00 1.61 C ATOM 761 CD LYS A 48 3.085 9.951 9.451 1.00 1.87 C ATOM 762 CE LYS A 48 3.933 10.612 10.539 1.00 2.22 C ATOM 763 NZ LYS A 48 5.035 11.375 9.912 1.00 2.55 N ATOM 0 H LYS A 48 1.060 6.533 10.500 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.836 8.374 9.830 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.767 7.847 8.292 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.733 9.238 8.028 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.120 10.029 10.315 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.017 8.575 10.708 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.700 9.206 8.947 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.831 10.709 8.710 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.315 11.276 11.143 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.337 9.854 11.210 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.611 11.824 10.652 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.630 10.730 9.354 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.639 12.108 9.289 1.00 2.55 H new ATOM 777 N GLN A 49 -1.465 7.889 7.258 1.00 0.84 N ATOM 778 CA GLN A 49 -1.915 7.552 5.944 1.00 0.80 C ATOM 779 C GLN A 49 -0.837 7.933 4.989 1.00 0.72 C ATOM 780 O GLN A 49 -0.265 9.008 5.168 1.00 0.83 O ATOM 781 CB GLN A 49 -3.252 8.186 5.525 1.00 1.03 C ATOM 782 CG GLN A 49 -3.793 7.791 4.149 1.00 1.67 C ATOM 783 CD GLN A 49 -5.163 8.442 4.029 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.787 8.869 5.000 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.651 8.374 2.762 1.00 2.48 N ATOM 0 H GLN A 49 -1.805 8.802 7.561 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.115 6.481 5.937 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.001 7.928 6.273 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.138 9.270 5.549 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.128 8.134 3.356 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.867 6.708 4.056 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.068 8.006 2.010 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.600 8.691 2.563 1.00 2.48 H new ATOM 794 N LEU A 50 -0.580 6.974 4.082 1.00 0.69 N ATOM 795 CA LEU A 50 0.511 7.098 3.165 1.00 0.66 C ATOM 796 C LEU A 50 0.002 7.952 2.056 1.00 0.72 C ATOM 797 O LEU A 50 -1.015 7.602 1.460 1.00 0.90 O ATOM 798 CB LEU A 50 1.105 5.749 2.725 1.00 0.65 C ATOM 799 CG LEU A 50 1.753 4.869 3.808 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.975 3.444 3.273 1.00 0.77 C ATOM 801 CD2 LEU A 50 3.149 5.403 4.172 1.00 0.74 C ATOM 0 H LEU A 50 -1.124 6.117 3.983 1.00 0.69 H new ATOM 0 HA LEU A 50 1.376 7.568 3.634 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.311 5.170 2.253 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.855 5.946 1.959 1.00 0.65 H new ATOM 0 HG LEU A 50 1.086 4.877 4.670 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.434 2.831 4.049 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.017 3.009 2.987 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.631 3.480 2.403 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.593 4.769 4.939 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.783 5.398 3.285 1.00 0.74 H new ATOM 0 HD23 LEU A 50 3.062 6.422 4.549 1.00 0.74 H new ATOM 813 N GLU A 51 0.666 9.070 1.715 1.00 0.70 N ATOM 814 CA GLU A 51 0.334 9.892 0.593 1.00 0.76 C ATOM 815 C GLU A 51 0.771 9.507 -0.778 1.00 0.77 C ATOM 816 O GLU A 51 1.899 9.040 -0.920 1.00 1.23 O ATOM 817 CB GLU A 51 0.800 11.329 0.880 1.00 0.88 C ATOM 818 CG GLU A 51 0.073 12.128 1.963 1.00 1.35 C ATOM 819 CD GLU A 51 0.824 13.360 2.451 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.058 14.306 1.652 1.00 1.89 O ATOM 821 OE2 GLU A 51 1.243 13.401 3.638 1.00 1.94 O ATOM 0 H GLU A 51 1.467 9.416 2.243 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.746 9.760 0.527 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.855 11.288 1.150 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.731 11.892 -0.051 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.898 12.439 1.577 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.117 11.473 2.814 1.00 1.35 H new ATOM 828 N ASP A 52 -0.078 9.707 -1.802 1.00 0.66 N ATOM 829 CA ASP A 52 0.144 9.209 -3.123 1.00 0.65 C ATOM 830 C ASP A 52 1.463 9.525 -3.739 1.00 0.60 C ATOM 831 O ASP A 52 2.235 8.609 -4.020 1.00 0.62 O ATOM 832 CB ASP A 52 -0.970 9.867 -3.956 1.00 0.81 C ATOM 833 CG ASP A 52 -2.317 9.168 -3.844 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.068 9.420 -2.865 1.00 1.44 O ATOM 835 OD2 ASP A 52 -2.634 8.313 -4.714 1.00 1.56 O ATOM 0 H ASP A 52 -0.947 10.232 -1.707 1.00 0.66 H new ATOM 0 HA ASP A 52 0.137 8.120 -3.089 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.082 10.904 -3.640 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.666 9.884 -5.003 1.00 0.81 H new ATOM 840 N GLY A 53 1.815 10.801 -3.976 1.00 0.68 N ATOM 841 CA GLY A 53 3.112 11.197 -4.429 1.00 0.73 C ATOM 842 C GLY A 53 4.203 11.342 -3.424 1.00 0.72 C ATOM 843 O GLY A 53 4.751 12.432 -3.266 1.00 0.97 O ATOM 0 H GLY A 53 1.174 11.584 -3.848 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.440 10.470 -5.172 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.006 12.152 -4.943 1.00 0.73 H new ATOM 847 N ARG A 54 4.498 10.281 -2.653 1.00 0.64 N ATOM 848 CA ARG A 54 5.666 10.247 -1.829 1.00 0.63 C ATOM 849 C ARG A 54 6.327 8.929 -2.038 1.00 0.59 C ATOM 850 O ARG A 54 5.641 7.950 -2.328 1.00 0.62 O ATOM 851 CB ARG A 54 5.346 10.196 -0.326 1.00 0.69 C ATOM 852 CG ARG A 54 4.446 11.356 0.106 1.00 0.82 C ATOM 853 CD ARG A 54 5.214 12.670 0.267 1.00 1.18 C ATOM 854 NE ARG A 54 4.127 13.645 0.564 1.00 1.50 N ATOM 855 CZ ARG A 54 3.756 14.650 -0.281 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.077 14.660 -1.608 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.011 15.671 0.235 1.00 2.49 N ATOM 0 H ARG A 54 3.923 9.440 -2.600 1.00 0.64 H new ATOM 0 HA ARG A 54 6.243 11.135 -2.088 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.857 9.250 -0.091 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.275 10.225 0.244 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.654 11.490 -0.631 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.963 11.104 1.050 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.944 12.617 1.075 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.760 12.934 -0.639 1.00 1.18 H new ATOM 0 HE ARG A 54 3.631 13.556 1.451 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.617 13.893 -2.008 1.00 2.48 H new ATOM 0 HH12 ARG A 54 3.776 15.435 -2.200 1.00 2.48 H new ATOM 0 HH21 ARG A 54 2.751 15.665 1.221 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.715 16.440 -0.366 1.00 2.49 H new ATOM 871 N THR A 55 7.658 8.820 -1.880 1.00 0.63 N ATOM 872 CA THR A 55 8.352 7.570 -1.943 1.00 0.61 C ATOM 873 C THR A 55 8.223 6.636 -0.790 1.00 0.59 C ATOM 874 O THR A 55 7.752 6.888 0.319 1.00 0.64 O ATOM 875 CB THR A 55 9.788 7.674 -2.360 1.00 0.68 C ATOM 876 OG1 THR A 55 10.632 8.043 -1.278 1.00 0.75 O ATOM 877 CG2 THR A 55 10.026 8.666 -3.510 1.00 0.76 C ATOM 0 H THR A 55 8.267 9.619 -1.704 1.00 0.63 H new ATOM 0 HA THR A 55 7.779 7.102 -2.743 1.00 0.61 H new ATOM 0 HB THR A 55 10.039 6.672 -2.709 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.559 8.099 -1.591 1.00 0.75 H new ATOM 0 HG21 THR A 55 11.087 8.688 -3.758 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.456 8.353 -4.385 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.704 9.661 -3.204 1.00 0.76 H new ATOM 885 N LEU A 56 8.687 5.384 -0.952 1.00 0.58 N ATOM 886 CA LEU A 56 8.755 4.409 0.092 1.00 0.59 C ATOM 887 C LEU A 56 9.856 4.662 1.063 1.00 0.64 C ATOM 888 O LEU A 56 9.757 4.637 2.289 1.00 0.70 O ATOM 889 CB LEU A 56 8.953 2.994 -0.477 1.00 0.60 C ATOM 890 CG LEU A 56 7.806 2.544 -1.396 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.993 1.164 -2.051 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.489 2.529 -0.602 1.00 1.03 C ATOM 0 H LEU A 56 9.029 5.037 -1.848 1.00 0.58 H new ATOM 0 HA LEU A 56 7.801 4.489 0.613 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.890 2.961 -1.033 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.047 2.288 0.348 1.00 0.60 H new ATOM 0 HG LEU A 56 7.793 3.269 -2.210 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.131 0.939 -2.679 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.895 1.171 -2.663 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.086 0.403 -1.276 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.675 2.210 -1.253 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.577 1.836 0.235 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.280 3.530 -0.224 1.00 1.03 H new ATOM 904 N SER A 57 10.932 5.185 0.450 1.00 0.68 N ATOM 905 CA SER A 57 12.138 5.565 1.117 1.00 0.75 C ATOM 906 C SER A 57 11.850 6.720 2.014 1.00 0.76 C ATOM 907 O SER A 57 12.244 6.651 3.177 1.00 0.84 O ATOM 908 CB SER A 57 13.238 5.944 0.111 1.00 0.84 C ATOM 909 OG SER A 57 14.526 6.003 0.706 1.00 1.19 O ATOM 0 H SER A 57 10.963 5.350 -0.556 1.00 0.68 H new ATOM 0 HA SER A 57 12.499 4.717 1.699 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.250 5.216 -0.700 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.002 6.911 -0.332 1.00 0.84 H new ATOM 0 HG SER A 57 15.189 6.246 0.027 1.00 1.19 H new ATOM 915 N ASP A 58 11.180 7.792 1.556 1.00 0.75 N ATOM 916 CA ASP A 58 10.766 8.866 2.404 1.00 0.78 C ATOM 917 C ASP A 58 10.189 8.582 3.747 1.00 0.77 C ATOM 918 O ASP A 58 10.568 9.099 4.797 1.00 0.86 O ATOM 919 CB ASP A 58 9.753 9.867 1.821 1.00 0.83 C ATOM 920 CG ASP A 58 10.335 10.463 0.547 1.00 1.23 C ATOM 921 OD1 ASP A 58 11.407 11.117 0.646 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.754 10.402 -0.569 1.00 1.90 O ATOM 0 H ASP A 58 10.921 7.915 0.577 1.00 0.75 H new ATOM 0 HA ASP A 58 11.779 9.257 2.498 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.808 9.367 1.607 1.00 0.83 H new ATOM 0 HB3 ASP A 58 9.541 10.655 2.544 1.00 0.83 H new ATOM 927 N TYR A 59 9.271 7.599 3.777 1.00 0.72 N ATOM 928 CA TYR A 59 8.585 7.137 4.944 1.00 0.73 C ATOM 929 C TYR A 59 9.322 6.156 5.789 1.00 0.76 C ATOM 930 O TYR A 59 8.951 5.996 6.951 1.00 0.89 O ATOM 931 CB TYR A 59 7.192 6.645 4.515 1.00 0.73 C ATOM 932 CG TYR A 59 6.124 7.644 4.235 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.642 8.476 5.219 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.537 7.714 2.994 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.576 9.316 4.995 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.511 8.597 2.752 1.00 0.70 C ATOM 937 CZ TYR A 59 3.989 9.382 3.753 1.00 0.74 C ATOM 938 OH TYR A 59 2.947 10.297 3.494 1.00 0.86 O ATOM 0 H TYR A 59 8.991 7.097 2.935 1.00 0.72 H new ATOM 0 HA TYR A 59 8.496 7.983 5.625 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.320 6.041 3.617 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.823 5.981 5.297 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.112 8.469 6.191 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.885 7.069 2.201 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.197 9.928 5.800 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.106 8.676 1.754 1.00 0.70 H new ATOM 0 HH TYR A 59 3.326 11.143 3.175 1.00 0.86 H new ATOM 948 N ASN A 60 10.333 5.451 5.251 1.00 0.74 N ATOM 949 CA ASN A 60 11.094 4.403 5.855 1.00 0.79 C ATOM 950 C ASN A 60 10.357 3.109 5.805 1.00 0.75 C ATOM 951 O ASN A 60 10.268 2.362 6.778 1.00 0.86 O ATOM 952 CB ASN A 60 11.648 4.787 7.238 1.00 0.95 C ATOM 953 CG ASN A 60 12.556 6.002 7.358 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.758 5.740 7.359 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.040 7.260 7.377 1.00 1.83 N ATOM 0 H ASN A 60 10.646 5.636 4.298 1.00 0.74 H new ATOM 0 HA ASN A 60 11.993 4.249 5.258 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.797 4.945 7.901 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.196 3.927 7.623 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.664 8.067 7.393 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.029 7.397 7.375 1.00 1.83 H new ATOM 962 N ILE A 61 9.872 2.771 4.597 1.00 0.67 N ATOM 963 CA ILE A 61 9.301 1.501 4.273 1.00 0.65 C ATOM 964 C ILE A 61 10.355 0.610 3.711 1.00 0.66 C ATOM 965 O ILE A 61 10.945 0.865 2.662 1.00 0.75 O ATOM 966 CB ILE A 61 8.199 1.679 3.271 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.123 2.586 3.893 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.626 0.315 2.850 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.063 3.008 2.878 1.00 0.82 C ATOM 0 H ILE A 61 9.879 3.416 3.807 1.00 0.67 H new ATOM 0 HA ILE A 61 8.890 1.050 5.176 1.00 0.65 H new ATOM 0 HB ILE A 61 8.581 2.151 2.366 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.643 2.062 4.720 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.597 3.474 4.311 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.828 0.464 2.123 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.416 -0.289 2.403 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.228 -0.198 3.725 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.326 3.647 3.365 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.537 3.556 2.064 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.568 2.122 2.479 1.00 0.82 H new ATOM 981 N GLN A 62 10.656 -0.491 4.421 1.00 0.67 N ATOM 982 CA GLN A 62 11.782 -1.353 4.236 1.00 0.70 C ATOM 983 C GLN A 62 11.379 -2.663 3.653 1.00 0.62 C ATOM 984 O GLN A 62 10.208 -2.921 3.382 1.00 0.64 O ATOM 985 CB GLN A 62 12.530 -1.429 5.578 1.00 0.85 C ATOM 986 CG GLN A 62 12.980 -0.018 5.965 1.00 1.27 C ATOM 987 CD GLN A 62 13.670 -0.034 7.322 1.00 1.57 C ATOM 988 OE1 GLN A 62 13.002 -0.167 8.346 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.023 0.103 7.329 1.00 2.16 N ATOM 0 H GLN A 62 10.061 -0.803 5.188 1.00 0.67 H new ATOM 0 HA GLN A 62 12.476 -0.957 3.495 1.00 0.70 H new ATOM 0 HB2 GLN A 62 11.882 -1.845 6.350 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.391 -2.092 5.494 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.660 0.374 5.209 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.119 0.650 5.996 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.529 0.210 6.450 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.531 0.098 8.213 1.00 2.16 H new ATOM 998 N LYS A 63 12.335 -3.603 3.529 1.00 0.64 N ATOM 999 CA LYS A 63 12.023 -4.943 3.140 1.00 0.62 C ATOM 1000 C LYS A 63 11.195 -5.660 4.150 1.00 0.59 C ATOM 1001 O LYS A 63 10.296 -6.441 3.842 1.00 0.66 O ATOM 1002 CB LYS A 63 13.275 -5.830 3.046 1.00 0.74 C ATOM 1003 CG LYS A 63 14.020 -5.626 1.725 1.00 0.89 C ATOM 1004 CD LYS A 63 15.388 -6.311 1.690 1.00 1.11 C ATOM 1005 CE LYS A 63 16.020 -6.195 0.302 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.315 -6.906 0.388 1.00 2.12 N ATOM 0 H LYS A 63 13.326 -3.433 3.699 1.00 0.64 H new ATOM 0 HA LYS A 63 11.511 -4.813 2.186 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.943 -5.605 3.878 1.00 0.74 H new ATOM 0 HB3 LYS A 63 12.987 -6.877 3.142 1.00 0.74 H new ATOM 0 HG2 LYS A 63 13.409 -6.009 0.908 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.152 -4.558 1.551 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.045 -5.858 2.432 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.280 -7.362 1.958 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.379 -6.641 -0.458 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.165 -5.151 0.024 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.797 -6.862 -0.533 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.911 -6.456 1.112 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.149 -7.900 0.645 1.00 2.12 H new ATOM 1020 N GLU A 64 11.392 -5.405 5.456 1.00 0.57 N ATOM 1021 CA GLU A 64 10.667 -5.979 6.546 1.00 0.58 C ATOM 1022 C GLU A 64 9.307 -5.423 6.789 1.00 0.56 C ATOM 1023 O GLU A 64 8.567 -5.935 7.629 1.00 0.70 O ATOM 1024 CB GLU A 64 11.585 -6.076 7.776 1.00 0.72 C ATOM 1025 CG GLU A 64 11.814 -4.665 8.321 1.00 0.96 C ATOM 1026 CD GLU A 64 12.736 -4.499 9.521 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.847 -5.090 9.477 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.304 -3.866 10.521 1.00 1.71 O ATOM 0 H GLU A 64 12.109 -4.751 5.771 1.00 0.57 H new ATOM 0 HA GLU A 64 10.395 -6.995 6.260 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.131 -6.708 8.539 1.00 0.72 H new ATOM 0 HB3 GLU A 64 12.535 -6.536 7.505 1.00 0.72 H new ATOM 0 HG2 GLU A 64 12.210 -4.055 7.509 1.00 0.96 H new ATOM 0 HG3 GLU A 64 10.842 -4.249 8.587 1.00 0.96 H new ATOM 1035 N SER A 65 8.990 -4.287 6.143 1.00 0.51 N ATOM 1036 CA SER A 65 7.839 -3.503 6.471 1.00 0.51 C ATOM 1037 C SER A 65 6.562 -3.985 5.872 1.00 0.43 C ATOM 1038 O SER A 65 6.473 -4.263 4.677 1.00 0.50 O ATOM 1039 CB SER A 65 7.763 -2.016 6.086 1.00 0.65 C ATOM 1040 OG SER A 65 8.942 -1.425 6.611 1.00 1.04 O ATOM 0 H SER A 65 9.544 -3.905 5.377 1.00 0.51 H new ATOM 0 HA SER A 65 7.963 -3.620 7.548 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.711 -1.893 5.004 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.871 -1.548 6.503 1.00 0.65 H new ATOM 0 HG SER A 65 8.766 -0.487 6.835 1.00 1.04 H new ATOM 1046 N THR A 66 5.482 -3.923 6.672 1.00 0.45 N ATOM 1047 CA THR A 66 4.155 -4.333 6.333 1.00 0.45 C ATOM 1048 C THR A 66 3.255 -3.163 6.126 1.00 0.43 C ATOM 1049 O THR A 66 3.165 -2.364 7.056 1.00 0.58 O ATOM 1050 CB THR A 66 3.426 -5.129 7.374 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.135 -6.349 7.532 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.991 -5.538 7.003 1.00 0.78 C ATOM 0 H THR A 66 5.542 -3.560 7.623 1.00 0.45 H new ATOM 0 HA THR A 66 4.336 -4.939 5.445 1.00 0.45 H new ATOM 0 HB THR A 66 3.370 -4.492 8.257 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.690 -6.901 8.209 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.552 -6.109 7.821 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.393 -4.645 6.822 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.009 -6.151 6.102 1.00 0.78 H new ATOM 1060 N LEU A 67 2.557 -2.962 4.994 1.00 0.38 N ATOM 1061 CA LEU A 67 1.650 -1.886 4.743 1.00 0.38 C ATOM 1062 C LEU A 67 0.286 -2.413 5.034 1.00 0.37 C ATOM 1063 O LEU A 67 0.032 -3.588 4.776 1.00 0.50 O ATOM 1064 CB LEU A 67 1.661 -1.248 3.344 1.00 0.46 C ATOM 1065 CG LEU A 67 2.874 -0.339 3.084 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.200 -1.118 3.115 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.698 0.283 1.688 1.00 1.31 C ATOM 0 H LEU A 67 2.633 -3.597 4.199 1.00 0.38 H new ATOM 0 HA LEU A 67 1.974 -1.065 5.383 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.645 -2.039 2.594 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.749 -0.666 3.213 1.00 0.46 H new ATOM 0 HG LEU A 67 2.919 0.417 3.868 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.028 -0.435 2.926 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.327 -1.581 4.094 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.186 -1.891 2.347 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.544 0.936 1.471 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.649 -0.509 0.940 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.776 0.864 1.662 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.639 -1.546 5.485 1.00 0.35 N ATOM 1080 CA HIS A 68 -1.999 -1.907 5.737 1.00 0.37 C ATOM 1081 C HIS A 68 -2.960 -1.307 4.769 1.00 0.35 C ATOM 1082 O HIS A 68 -2.978 -0.111 4.484 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.396 -1.496 7.166 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.464 -2.105 8.171 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.210 -1.650 8.522 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.628 -3.237 8.907 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.360 -2.561 9.358 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.457 -3.578 9.554 1.00 1.51 N ATOM 0 H HIS A 68 -0.434 -0.566 5.680 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.056 -2.989 5.617 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.377 -0.410 7.256 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.418 -1.815 7.371 1.00 0.49 H new ATOM 0 HD1 HIS A 68 0.218 -0.779 8.208 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -2.551 -3.794 8.976 1.00 1.48 H new ATOM 0 HE1 HIS A 68 1.342 -2.465 9.798 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.851 -2.150 4.217 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.719 -1.639 3.201 1.00 0.38 C ATOM 1098 C LEU A 69 -6.076 -1.602 3.813 1.00 0.41 C ATOM 1099 O LEU A 69 -6.593 -2.511 4.461 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.662 -2.574 1.982 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.643 -2.303 0.829 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.429 -0.899 0.239 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.494 -3.333 -0.304 1.00 1.14 C ATOM 0 H LEU A 69 -3.970 -3.134 4.457 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.436 -0.645 2.854 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.650 -2.537 1.578 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.829 -3.593 2.332 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.644 -2.380 1.253 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.136 -0.734 -0.574 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.588 -0.150 1.015 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.411 -0.816 -0.143 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.205 -3.106 -1.098 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.480 -3.292 -0.702 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.691 -4.332 0.084 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.734 -0.457 3.551 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.082 -0.167 3.931 1.00 0.56 C ATOM 1117 C VAL A 70 -8.746 0.210 2.652 1.00 0.55 C ATOM 1118 O VAL A 70 -8.339 1.147 1.966 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.088 1.052 4.804 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.487 1.618 5.103 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.385 0.763 6.141 1.00 0.97 C ATOM 0 H VAL A 70 -6.297 0.312 3.043 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.556 -0.998 4.453 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.553 1.808 4.229 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.395 2.498 5.740 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.974 1.896 4.169 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -10.084 0.862 5.612 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.399 1.659 6.761 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.904 -0.044 6.658 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.353 0.469 5.953 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.840 -0.482 2.291 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.587 -0.176 1.111 1.00 0.84 C ATOM 1133 C LEU A 71 -11.854 0.541 1.428 1.00 0.85 C ATOM 1134 O LEU A 71 -12.672 0.026 2.189 1.00 1.03 O ATOM 1135 CB LEU A 71 -10.983 -1.527 0.491 1.00 1.26 C ATOM 1136 CG LEU A 71 -9.826 -2.389 -0.042 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.171 -3.793 -0.563 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.112 -1.585 -1.142 1.00 2.78 C ATOM 0 H LEU A 71 -10.212 -1.266 2.826 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.984 0.454 0.457 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.524 -2.104 1.241 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.677 -1.339 -0.328 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.198 -2.597 0.825 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.262 -4.287 -0.907 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.621 -4.378 0.239 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -10.875 -3.711 -1.391 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.284 -2.171 -1.541 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.816 -1.359 -1.943 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.729 -0.655 -0.722 1.00 2.78 H new ATOM 1150 N ARG A 72 -12.045 1.720 0.809 1.00 0.92 N ATOM 1151 CA ARG A 72 -13.229 2.513 0.931 1.00 1.10 C ATOM 1152 C ARG A 72 -13.929 2.654 -0.376 1.00 1.35 C ATOM 1153 O ARG A 72 -13.303 2.654 -1.434 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.854 3.899 1.483 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.406 3.840 2.944 1.00 1.65 C ATOM 1156 CD ARG A 72 -13.522 3.780 3.991 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.891 3.503 5.313 1.00 2.54 N ATOM 1158 CZ ARG A 72 -12.489 4.403 6.257 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -12.418 5.754 6.083 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -12.049 3.923 7.456 1.00 3.75 N ATOM 0 H ARG A 72 -11.344 2.138 0.197 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.912 2.012 1.617 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -12.054 4.325 0.877 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -13.711 4.567 1.395 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -11.769 2.965 3.072 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -11.790 4.716 3.149 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -14.071 4.721 4.019 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -14.240 3.000 3.739 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.741 2.520 5.540 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -12.678 6.167 5.187 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -12.105 6.351 6.848 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -12.027 2.917 7.626 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -11.742 4.570 8.182 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.273 2.713 -0.371 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.017 3.117 -1.524 1.00 1.93 C ATOM 1176 C LEU A 73 -17.146 3.928 -0.988 1.00 2.13 C ATOM 1177 O LEU A 73 -17.131 5.154 -0.881 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.479 1.919 -2.370 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.165 2.243 -3.708 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -16.159 2.884 -4.679 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -17.710 0.921 -4.275 1.00 3.14 C ATOM 0 H LEU A 73 -15.848 2.479 0.438 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.411 3.700 -2.218 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -15.611 1.292 -2.575 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.167 1.324 -1.770 1.00 2.23 H new ATOM 0 HG LEU A 73 -17.978 2.955 -3.566 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -16.657 3.109 -5.622 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -15.771 3.805 -4.245 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -15.336 2.193 -4.859 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -18.205 1.110 -5.227 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -16.886 0.223 -4.427 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -18.425 0.491 -3.573 1.00 3.14 H new ATOM 1193 N ARG A 74 -18.177 3.243 -0.464 1.00 2.32 N ATOM 1194 CA ARG A 74 -19.233 3.978 0.162 1.00 2.55 C ATOM 1195 C ARG A 74 -18.809 4.355 1.539 1.00 2.58 C ATOM 1196 O ARG A 74 -18.759 3.498 2.419 1.00 3.08 O ATOM 1197 CB ARG A 74 -20.522 3.143 0.249 1.00 3.29 C ATOM 1198 CG ARG A 74 -21.074 2.891 -1.155 1.00 4.01 C ATOM 1199 CD ARG A 74 -22.241 1.902 -1.164 1.00 4.67 C ATOM 1200 NE ARG A 74 -21.880 0.476 -0.929 1.00 5.36 N ATOM 1201 CZ ARG A 74 -21.240 -0.299 -1.853 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -21.080 0.114 -3.144 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -20.712 -1.518 -1.539 1.00 6.80 N ATOM 0 H ARG A 74 -18.281 2.228 -0.470 1.00 2.32 H new ATOM 0 HA ARG A 74 -19.437 4.865 -0.438 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -20.318 2.194 0.745 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -21.264 3.665 0.853 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -21.402 3.837 -1.587 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -20.275 2.510 -1.791 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -22.958 2.207 -0.401 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -22.748 1.976 -2.126 1.00 4.67 H new ATOM 0 HE ARG A 74 -22.124 0.057 -0.031 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -21.443 1.021 -3.438 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -20.598 -0.484 -3.815 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -20.789 -1.877 -0.588 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -20.241 -2.070 -2.256 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.496 5.644 1.764 1.00 2.73 N ATOM 1218 CA GLY A 75 -17.837 6.083 2.955 1.00 3.22 C ATOM 1219 C GLY A 75 -17.165 7.405 2.809 1.00 3.16 C ATOM 1220 O GLY A 75 -17.492 8.206 1.934 1.00 3.57 O ATOM 0 H GLY A 75 -18.705 6.395 1.106 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -18.566 6.142 3.763 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -17.097 5.338 3.247 1.00 3.22 H new ATOM 1224 N GLY A 76 -16.194 7.748 3.675 1.00 3.14 N ATOM 1225 CA GLY A 76 -15.390 8.930 3.669 1.00 3.37 C ATOM 1226 C GLY A 76 -14.115 8.685 4.464 1.00 3.48 C ATOM 1227 O GLY A 76 -13.149 9.486 4.346 1.00 3.87 O ATOM 1228 OXT GLY A 76 -14.023 7.621 5.132 1.00 3.70 O ATOM 0 H GLY A 76 -15.951 7.136 4.454 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -15.144 9.209 2.645 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -15.946 9.762 4.101 1.00 3.37 H new TER 1232 GLY A 76