USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -59:sc= 0.627 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 22 THR OG1 : rot -66:sc= 0.413 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.942 K(o=1.4,f=-5.2!) USER MOD Set 3.1: A 7 THR OG1 : rot 111:sc= 0.0217 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0535 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -117:sc= 0.709 (180deg=0.0272) USER MOD Set 4.2: A 12 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 1 MET CE :methyl 157:sc= -0.382 (180deg=-1.59) USER MOD Single : A 1 MET N :NH3+ -160:sc= 2.51 (180deg=2.01) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.11 (180deg=1.08) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0443 USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 1.95 (180deg=1.82) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1 K(o=-1,f=-3.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.259 K(o=0.26,f=-3.2!) USER MOD Single : A 48 LYS NZ :NH3+ -141:sc= -0.312 (180deg=-2.13!) USER MOD Single : A 49 GLN :FLIP amide:sc=-0.00216 F(o=-0.85,f=-0.0022) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.33 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 63 LYS NZ :NH3+ -151:sc= 0.957 (180deg=0.511) USER MOD Single : A 65 SER OG : rot -133:sc= 0.13 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.317 F(o=-1.1,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.800 -7.256 -4.704 1.00 9.67 N ATOM 2 CA MET A 1 11.697 -7.226 -3.218 1.00 10.38 C ATOM 3 C MET A 1 10.338 -7.682 -2.814 1.00 9.62 C ATOM 4 O MET A 1 9.360 -7.207 -3.395 1.00 9.62 O ATOM 5 CB MET A 1 12.080 -5.820 -2.710 1.00 13.77 C ATOM 6 CG MET A 1 12.060 -5.778 -1.237 1.00 16.29 C ATOM 7 SD MET A 1 12.248 -4.008 -0.695 1.00 17.17 S ATOM 8 CE MET A 1 10.754 -3.257 -1.398 1.00 16.11 C ATOM 0 H1 MET A 1 12.802 -7.274 -4.982 1.00 9.67 H new ATOM 0 H2 MET A 1 11.324 -8.106 -5.068 1.00 9.67 H new ATOM 0 H3 MET A 1 11.346 -6.408 -5.101 1.00 9.67 H new ATOM 0 HA MET A 1 12.399 -7.916 -2.750 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.073 -5.554 -3.073 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.385 -5.081 -3.110 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.126 -6.193 -0.859 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.867 -6.387 -0.830 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.509 -2.350 -0.846 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.930 -3.009 -2.445 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.925 -3.961 -1.326 1.00 16.11 H new ATOM 20 N GLN A 2 10.159 -8.506 -1.826 1.00 9.27 N ATOM 21 CA GLN A 2 8.875 -8.969 -1.358 1.00 9.07 C ATOM 22 C GLN A 2 8.310 -8.035 -0.235 1.00 8.72 C ATOM 23 O GLN A 2 9.081 -7.717 0.701 1.00 8.22 O ATOM 24 CB GLN A 2 8.883 -10.434 -0.814 1.00 14.46 C ATOM 25 CG GLN A 2 7.452 -11.022 -0.444 1.00 17.01 C ATOM 26 CD GLN A 2 7.607 -12.484 -0.079 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.775 -12.810 1.084 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.743 -13.409 -1.073 1.00 19.49 N ATOM 0 H GLN A 2 10.938 -8.896 -1.295 1.00 9.27 H new ATOM 0 HA GLN A 2 8.238 -8.945 -2.242 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.343 -11.081 -1.562 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.515 -10.473 0.073 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.020 -10.468 0.390 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.769 -10.913 -1.287 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.603 -13.137 -2.046 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.985 -14.373 -0.843 1.00 19.49 H new ATOM 37 N ILE A 3 7.051 -7.610 -0.258 1.00 5.87 N ATOM 38 CA ILE A 3 6.428 -6.841 0.790 1.00 5.07 C ATOM 39 C ILE A 3 5.214 -7.582 1.290 1.00 4.01 C ATOM 40 O ILE A 3 4.690 -8.456 0.534 1.00 4.61 O ATOM 41 CB ILE A 3 6.105 -5.332 0.464 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.136 -5.155 -0.708 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.454 -4.687 0.206 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.926 -3.729 -1.072 1.00 10.83 C ATOM 0 H ILE A 3 6.423 -7.803 -1.038 1.00 5.87 H new ATOM 0 HA ILE A 3 7.180 -6.752 1.574 1.00 5.07 H new ATOM 0 HB ILE A 3 5.580 -4.858 1.294 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.519 -5.694 -1.575 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.177 -5.605 -0.451 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.314 -3.632 -0.029 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.078 -4.781 1.095 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.940 -5.184 -0.633 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.230 -3.666 -1.909 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.515 -3.192 -0.217 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.878 -3.282 -1.358 1.00 10.83 H new ATOM 56 N PHE A 4 4.757 -7.280 2.482 1.00 4.55 N ATOM 57 CA PHE A 4 3.553 -7.804 3.107 1.00 4.68 C ATOM 58 C PHE A 4 2.532 -6.646 3.257 1.00 5.30 C ATOM 59 O PHE A 4 2.890 -5.584 3.702 1.00 5.58 O ATOM 60 CB PHE A 4 3.814 -8.354 4.573 1.00 4.83 C ATOM 61 CG PHE A 4 4.618 -9.578 4.539 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.443 -10.618 3.615 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.704 -9.721 5.494 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.081 -11.816 3.718 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.306 -10.962 5.621 1.00 10.61 C ATOM 66 CZ PHE A 4 5.971 -12.049 4.783 1.00 8.90 C ATOM 0 H PHE A 4 5.245 -6.618 3.086 1.00 4.55 H new ATOM 0 HA PHE A 4 3.196 -8.617 2.475 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.326 -7.595 5.164 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.862 -8.553 5.065 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.771 -10.461 2.784 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.033 -8.882 6.089 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.904 -12.587 2.983 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.056 -11.103 6.385 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.386 -13.031 4.955 1.00 8.90 H new ATOM 76 N VAL A 5 1.288 -6.832 2.821 1.00 4.44 N ATOM 77 CA VAL A 5 0.242 -5.766 2.992 1.00 3.87 C ATOM 78 C VAL A 5 -0.849 -6.394 3.921 1.00 4.93 C ATOM 79 O VAL A 5 -1.340 -7.509 3.596 1.00 6.84 O ATOM 80 CB VAL A 5 -0.415 -5.328 1.749 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.371 -4.138 2.060 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.645 -4.956 0.755 1.00 9.13 C ATOM 0 H VAL A 5 0.962 -7.679 2.356 1.00 4.44 H new ATOM 0 HA VAL A 5 0.731 -4.877 3.390 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.019 -6.129 1.322 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.858 -3.813 1.141 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.127 -4.456 2.778 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.798 -3.311 2.479 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.175 -4.629 -0.173 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.254 -4.147 1.158 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.277 -5.821 0.556 1.00 9.13 H new ATOM 92 N LYS A 6 -1.260 -5.708 4.994 1.00 6.04 N ATOM 93 CA LYS A 6 -2.033 -6.270 6.041 1.00 6.12 C ATOM 94 C LYS A 6 -3.383 -5.586 6.108 1.00 6.57 C ATOM 95 O LYS A 6 -3.487 -4.359 6.221 1.00 5.76 O ATOM 96 CB LYS A 6 -1.201 -6.062 7.258 1.00 7.45 C ATOM 97 CG LYS A 6 -1.783 -6.706 8.542 1.00 11.12 C ATOM 98 CD LYS A 6 -1.579 -8.233 8.460 1.00 14.54 C ATOM 99 CE LYS A 6 -2.208 -8.993 9.570 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.909 -10.441 9.530 1.00 20.55 N ATOM 0 H LYS A 6 -1.044 -4.721 5.136 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.261 -7.328 5.909 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.206 -6.470 7.079 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.081 -4.991 7.424 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.287 -6.305 9.425 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.843 -6.470 8.637 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.984 -8.592 7.514 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.510 -8.445 8.450 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.866 -8.584 10.521 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.288 -8.851 9.532 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.792 -10.974 9.395 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.261 -10.640 8.742 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.464 -10.728 10.425 1.00 20.55 H new ATOM 114 N THR A 7 -4.480 -6.426 6.056 1.00 7.41 N ATOM 115 CA THR A 7 -5.835 -5.901 6.104 1.00 7.48 C ATOM 116 C THR A 7 -6.320 -5.903 7.509 1.00 8.75 C ATOM 117 O THR A 7 -5.823 -6.602 8.381 1.00 8.58 O ATOM 118 CB THR A 7 -6.731 -6.558 5.107 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.320 -7.815 5.566 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.015 -6.749 3.769 1.00 9.17 C ATOM 0 H THR A 7 -4.421 -7.442 5.983 1.00 7.41 H new ATOM 0 HA THR A 7 -5.842 -4.858 5.786 1.00 7.48 H new ATOM 0 HB THR A 7 -7.568 -5.873 4.972 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.283 -7.695 5.700 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.690 -7.230 3.061 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.710 -5.778 3.378 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.135 -7.375 3.914 1.00 9.17 H new ATOM 128 N LEU A 8 -7.431 -5.124 7.880 1.00 9.84 N ATOM 129 CA LEU A 8 -7.952 -5.082 9.251 1.00 14.15 C ATOM 130 C LEU A 8 -8.853 -6.280 9.538 1.00 17.37 C ATOM 131 O LEU A 8 -9.341 -6.419 10.650 1.00 17.01 O ATOM 132 CB LEU A 8 -8.754 -3.806 9.539 1.00 16.63 C ATOM 133 CG LEU A 8 -7.914 -2.534 9.352 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.856 -1.272 9.180 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.913 -2.301 10.481 1.00 18.59 C ATOM 0 H LEU A 8 -7.948 -4.538 7.225 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.075 -5.103 9.898 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.620 -3.767 8.878 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.134 -3.841 10.560 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.328 -2.680 8.445 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.246 -0.378 9.048 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.492 -1.409 8.306 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.479 -1.159 10.067 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.352 -1.387 10.287 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.447 -2.206 11.427 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.224 -3.144 10.536 1.00 18.59 H new ATOM 147 N THR A 9 -9.130 -7.171 8.565 1.00 18.33 N ATOM 148 CA THR A 9 -9.846 -8.446 8.738 1.00 19.24 C ATOM 149 C THR A 9 -8.848 -9.581 8.874 1.00 19.48 C ATOM 150 O THR A 9 -9.145 -10.749 9.047 1.00 23.14 O ATOM 151 CB THR A 9 -10.834 -8.750 7.589 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.236 -8.687 6.316 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.996 -7.705 7.540 1.00 19.70 C ATOM 0 H THR A 9 -8.848 -7.013 7.598 1.00 18.33 H new ATOM 0 HA THR A 9 -10.441 -8.353 9.647 1.00 19.24 H new ATOM 0 HB THR A 9 -11.190 -9.758 7.802 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.906 -8.889 5.630 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.671 -7.950 6.720 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.545 -7.727 8.481 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.583 -6.708 7.384 1.00 19.70 H new ATOM 161 N GLY A 10 -7.501 -9.150 8.829 1.00 19.43 N ATOM 162 CA GLY A 10 -6.363 -9.994 9.289 1.00 18.74 C ATOM 163 C GLY A 10 -5.596 -10.671 8.192 1.00 17.62 C ATOM 164 O GLY A 10 -4.524 -11.145 8.451 1.00 19.74 O ATOM 0 H GLY A 10 -7.218 -8.234 8.479 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.676 -9.371 9.862 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.746 -10.755 9.969 1.00 18.74 H new ATOM 168 N LYS A 11 -6.047 -10.612 6.980 1.00 13.56 N ATOM 169 CA LYS A 11 -5.335 -11.064 5.787 1.00 11.91 C ATOM 170 C LYS A 11 -4.010 -10.408 5.577 1.00 10.18 C ATOM 171 O LYS A 11 -3.871 -9.214 5.772 1.00 9.10 O ATOM 172 CB LYS A 11 -6.199 -10.850 4.546 1.00 13.43 C ATOM 173 CG LYS A 11 -5.742 -11.484 3.225 1.00 16.69 C ATOM 174 CD LYS A 11 -6.522 -11.229 1.938 1.00 17.92 C ATOM 175 CE LYS A 11 -8.049 -11.490 1.939 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.663 -10.903 0.808 1.00 21.93 N ATOM 0 H LYS A 11 -6.968 -10.230 6.765 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.137 -12.123 5.950 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.198 -11.226 4.767 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.291 -9.776 4.385 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.716 -11.161 3.050 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.715 -12.563 3.377 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.363 -10.189 1.654 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.080 -11.845 1.154 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.238 -12.563 1.944 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.491 -11.084 2.849 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.692 -11.048 0.857 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.457 -9.884 0.791 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.292 -11.345 -0.057 1.00 21.93 H new ATOM 190 N THR A 12 -3.020 -11.189 5.106 1.00 9.63 N ATOM 191 CA THR A 12 -1.769 -10.581 4.595 1.00 9.85 C ATOM 192 C THR A 12 -1.547 -10.880 3.119 1.00 11.66 C ATOM 193 O THR A 12 -1.288 -12.025 2.751 1.00 12.33 O ATOM 194 CB THR A 12 -0.510 -11.164 5.269 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.646 -11.135 6.677 1.00 10.91 O ATOM 196 CG2 THR A 12 0.717 -10.328 4.982 1.00 9.63 C ATOM 0 H THR A 12 -3.053 -12.208 5.067 1.00 9.63 H new ATOM 0 HA THR A 12 -1.896 -9.518 4.798 1.00 9.85 H new ATOM 0 HB THR A 12 -0.403 -12.175 4.877 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.159 -11.509 7.091 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.583 -10.771 5.474 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.890 -10.293 3.906 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.564 -9.317 5.358 1.00 9.63 H new ATOM 204 N ILE A 13 -1.455 -9.828 2.297 1.00 10.42 N ATOM 205 CA ILE A 13 -1.370 -9.885 0.818 1.00 11.84 C ATOM 206 C ILE A 13 0.099 -9.773 0.441 1.00 10.55 C ATOM 207 O ILE A 13 0.665 -8.741 0.631 1.00 11.92 O ATOM 208 CB ILE A 13 -2.095 -8.759 0.124 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.567 -8.517 0.558 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.049 -9.022 -1.392 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.030 -7.088 0.288 1.00 16.46 C ATOM 0 H ILE A 13 -1.436 -8.871 2.650 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.836 -10.819 0.503 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.573 -7.848 0.417 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.218 -9.212 0.027 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.669 -8.733 1.621 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.568 -8.220 -1.916 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.011 -9.060 -1.723 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.535 -9.973 -1.611 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.065 -6.974 0.610 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.399 -6.391 0.840 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.957 -6.877 -0.779 1.00 16.46 H new ATOM 223 N THR A 14 0.664 -10.910 -0.033 1.00 9.39 N ATOM 224 CA THR A 14 2.132 -10.929 -0.203 1.00 9.63 C ATOM 225 C THR A 14 2.470 -10.523 -1.629 1.00 11.20 C ATOM 226 O THR A 14 2.025 -11.090 -2.618 1.00 11.63 O ATOM 227 CB THR A 14 2.706 -12.263 0.074 1.00 10.38 C ATOM 228 OG1 THR A 14 2.169 -12.691 1.343 1.00 16.30 O ATOM 229 CG2 THR A 14 4.232 -12.177 0.234 1.00 11.66 C ATOM 0 H THR A 14 0.169 -11.765 -0.287 1.00 9.39 H new ATOM 0 HA THR A 14 2.563 -10.228 0.512 1.00 9.63 H new ATOM 0 HB THR A 14 2.467 -12.943 -0.744 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.524 -13.577 1.566 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.633 -13.170 0.437 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.673 -11.789 -0.684 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.474 -11.511 1.063 1.00 11.66 H new ATOM 237 N LEU A 15 3.268 -9.448 -1.808 1.00 8.29 N ATOM 238 CA LEU A 15 3.493 -8.765 -3.113 1.00 9.03 C ATOM 239 C LEU A 15 4.974 -8.583 -3.416 1.00 8.59 C ATOM 240 O LEU A 15 5.716 -8.331 -2.471 1.00 7.79 O ATOM 241 CB LEU A 15 2.785 -7.357 -3.024 1.00 11.08 C ATOM 242 CG LEU A 15 1.220 -7.382 -3.101 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.706 -5.955 -2.907 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.703 -8.026 -4.356 1.00 15.27 C ATOM 0 H LEU A 15 3.785 -9.019 -1.041 1.00 8.29 H new ATOM 0 HA LEU A 15 3.083 -9.373 -3.919 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.078 -6.881 -2.088 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.161 -6.729 -3.832 1.00 11.08 H new ATOM 0 HG LEU A 15 0.834 -8.014 -2.301 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.383 -5.950 -2.957 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.026 -5.582 -1.934 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.108 -5.314 -3.691 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.387 -8.012 -4.350 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.068 -7.476 -5.224 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.053 -9.057 -4.406 1.00 15.27 H new ATOM 256 N GLU A 16 5.409 -8.833 -4.670 1.00 11.04 N ATOM 257 CA GLU A 16 6.783 -8.677 -5.212 1.00 11.50 C ATOM 258 C GLU A 16 6.803 -7.302 -5.873 1.00 10.13 C ATOM 259 O GLU A 16 6.006 -6.967 -6.743 1.00 9.83 O ATOM 260 CB GLU A 16 6.996 -9.742 -6.283 1.00 17.22 C ATOM 261 CG GLU A 16 8.409 -9.727 -7.060 1.00 23.33 C ATOM 262 CD GLU A 16 9.633 -9.756 -6.153 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.695 -10.662 -5.285 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.561 -8.957 -6.371 1.00 28.90 O ATOM 0 H GLU A 16 4.765 -9.174 -5.384 1.00 11.04 H new ATOM 0 HA GLU A 16 7.552 -8.774 -4.445 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.876 -10.720 -5.817 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.202 -9.642 -7.023 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.449 -10.586 -7.730 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.456 -8.834 -7.683 1.00 23.33 H new ATOM 271 N VAL A 17 7.704 -6.393 -5.387 1.00 8.99 N ATOM 272 CA VAL A 17 7.863 -5.024 -5.843 1.00 8.85 C ATOM 273 C VAL A 17 9.237 -4.722 -6.095 1.00 8.04 C ATOM 274 O VAL A 17 10.139 -5.395 -5.653 1.00 8.99 O ATOM 275 CB VAL A 17 7.317 -4.108 -4.783 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.756 -4.206 -4.709 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.905 -4.372 -3.372 1.00 10.54 C ATOM 0 H VAL A 17 8.353 -6.630 -4.637 1.00 8.99 H new ATOM 0 HA VAL A 17 7.320 -4.888 -6.779 1.00 8.85 H new ATOM 0 HB VAL A 17 7.620 -3.105 -5.083 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.386 -3.534 -3.935 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.328 -3.923 -5.671 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.467 -5.229 -4.470 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.466 -3.675 -2.659 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.677 -5.394 -3.068 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.986 -4.233 -3.396 1.00 10.54 H new ATOM 287 N GLU A 18 9.480 -3.646 -6.854 1.00 7.29 N ATOM 288 CA GLU A 18 10.728 -2.991 -6.877 1.00 7.08 C ATOM 289 C GLU A 18 10.758 -1.759 -5.972 1.00 6.45 C ATOM 290 O GLU A 18 9.720 -1.169 -5.705 1.00 5.28 O ATOM 291 CB GLU A 18 11.132 -2.404 -8.253 1.00 10.28 C ATOM 292 CG GLU A 18 11.144 -3.523 -9.392 1.00 12.65 C ATOM 293 CD GLU A 18 11.379 -2.973 -10.751 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.454 -2.274 -11.235 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.498 -3.194 -11.310 1.00 18.17 O ATOM 0 H GLU A 18 8.783 -3.225 -7.468 1.00 7.29 H new ATOM 0 HA GLU A 18 11.400 -3.791 -6.566 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.436 -1.611 -8.529 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.120 -1.950 -8.179 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.919 -4.255 -9.165 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.192 -4.053 -9.381 1.00 12.65 H new ATOM 302 N PRO A 19 11.841 -1.212 -5.336 1.00 7.24 N ATOM 303 CA PRO A 19 11.748 -0.114 -4.431 1.00 7.07 C ATOM 304 C PRO A 19 11.280 1.164 -5.112 1.00 6.65 C ATOM 305 O PRO A 19 10.762 2.085 -4.425 1.00 6.37 O ATOM 306 CB PRO A 19 13.169 -0.125 -3.809 1.00 7.61 C ATOM 307 CG PRO A 19 13.796 -1.427 -4.135 1.00 8.16 C ATOM 308 CD PRO A 19 13.112 -1.939 -5.384 1.00 7.49 C ATOM 0 HA PRO A 19 10.983 -0.185 -3.658 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.766 0.696 -4.206 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.114 0.013 -2.729 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.867 -1.310 -4.301 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.676 -2.131 -3.312 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.681 -1.713 -6.286 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.968 -3.019 -5.360 1.00 7.49 H new ATOM 316 N SER A 20 11.505 1.153 -6.424 1.00 6.80 N ATOM 317 CA SER A 20 11.188 2.211 -7.287 1.00 6.28 C ATOM 318 C SER A 20 9.697 2.260 -7.690 1.00 8.45 C ATOM 319 O SER A 20 9.244 3.234 -8.191 1.00 7.26 O ATOM 320 CB SER A 20 12.044 2.104 -8.530 1.00 8.57 C ATOM 321 OG SER A 20 11.940 0.737 -9.044 1.00 11.13 O ATOM 0 H SER A 20 11.932 0.359 -6.902 1.00 6.80 H new ATOM 0 HA SER A 20 11.389 3.135 -6.744 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.711 2.819 -9.283 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.082 2.345 -8.298 1.00 8.57 H new ATOM 0 HG SER A 20 12.488 0.649 -9.852 1.00 11.13 H new ATOM 327 N ASP A 21 8.896 1.218 -7.387 1.00 7.50 N ATOM 328 CA ASP A 21 7.461 1.313 -7.507 1.00 7.70 C ATOM 329 C ASP A 21 6.787 2.401 -6.719 1.00 7.08 C ATOM 330 O ASP A 21 7.209 2.764 -5.584 1.00 8.11 O ATOM 331 CB ASP A 21 6.782 -0.036 -7.240 1.00 11.00 C ATOM 332 CG ASP A 21 7.306 -1.143 -8.136 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.631 -0.863 -9.353 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.115 -2.299 -7.714 1.00 14.36 O ATOM 0 H ASP A 21 9.235 0.313 -7.060 1.00 7.50 H new ATOM 0 HA ASP A 21 7.324 1.608 -8.547 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.935 -0.315 -6.197 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.707 0.067 -7.388 1.00 11.00 H new ATOM 339 N THR A 22 5.756 3.079 -7.253 1.00 5.37 N ATOM 340 CA THR A 22 5.085 4.160 -6.486 1.00 6.01 C ATOM 341 C THR A 22 3.960 3.549 -5.611 1.00 8.01 C ATOM 342 O THR A 22 3.562 2.411 -5.740 1.00 8.11 O ATOM 343 CB THR A 22 4.485 5.355 -7.241 1.00 8.92 C ATOM 344 OG1 THR A 22 3.379 5.085 -8.098 1.00 10.22 O ATOM 345 CG2 THR A 22 5.680 6.107 -8.026 1.00 9.65 C ATOM 0 H THR A 22 5.373 2.910 -8.183 1.00 5.37 H new ATOM 0 HA THR A 22 5.918 4.590 -5.930 1.00 6.01 H new ATOM 0 HB THR A 22 4.034 5.995 -6.482 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.674 4.524 -8.845 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.277 6.961 -8.571 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.425 6.453 -7.309 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.145 5.416 -8.728 1.00 9.65 H new ATOM 353 N ILE A 23 3.517 4.329 -4.657 1.00 8.32 N ATOM 354 CA ILE A 23 2.419 3.855 -3.733 1.00 9.92 C ATOM 355 C ILE A 23 1.160 3.600 -4.554 1.00 10.01 C ATOM 356 O ILE A 23 0.481 2.570 -4.325 1.00 8.71 O ATOM 357 CB ILE A 23 2.200 4.911 -2.661 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.478 5.124 -1.710 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.980 4.657 -1.800 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.907 3.909 -0.895 1.00 12.30 C ATOM 0 H ILE A 23 3.861 5.271 -4.472 1.00 8.32 H new ATOM 0 HA ILE A 23 2.689 2.922 -3.239 1.00 9.92 H new ATOM 0 HB ILE A 23 2.032 5.825 -3.231 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.319 5.439 -2.328 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.264 5.942 -1.022 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.887 5.450 -1.058 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.089 4.641 -2.427 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.085 3.697 -1.294 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.777 4.165 -0.290 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.090 3.601 -0.243 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.161 3.091 -1.568 1.00 12.30 H new ATOM 372 N GLU A 24 0.894 4.462 -5.573 1.00 9.54 N ATOM 373 CA GLU A 24 -0.161 4.363 -6.589 1.00 11.81 C ATOM 374 C GLU A 24 0.002 3.028 -7.426 1.00 11.14 C ATOM 375 O GLU A 24 -0.901 2.277 -7.624 1.00 10.62 O ATOM 376 CB GLU A 24 -0.297 5.614 -7.481 1.00 19.24 C ATOM 377 CG GLU A 24 -1.041 5.405 -8.823 1.00 27.76 C ATOM 378 CD GLU A 24 -1.212 6.641 -9.665 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.264 7.107 -10.320 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.341 7.169 -9.750 1.00 34.80 O ATOM 0 H GLU A 24 1.459 5.301 -5.705 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.109 4.317 -6.053 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.817 6.386 -6.915 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.702 5.995 -7.696 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.500 4.660 -9.407 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.027 4.990 -8.612 1.00 27.76 H new ATOM 387 N ASN A 25 1.264 2.781 -7.828 1.00 9.43 N ATOM 388 CA ASN A 25 1.596 1.465 -8.392 1.00 10.96 C ATOM 389 C ASN A 25 1.403 0.290 -7.461 1.00 9.68 C ATOM 390 O ASN A 25 1.125 -0.796 -7.944 1.00 9.33 O ATOM 391 CB ASN A 25 3.054 1.362 -8.933 1.00 16.78 C ATOM 392 CG ASN A 25 3.383 2.443 -9.949 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.415 3.143 -9.861 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.527 2.559 -11.007 1.00 24.70 N ATOM 0 H ASN A 25 2.037 3.444 -7.776 1.00 9.43 H new ATOM 0 HA ASN A 25 0.872 1.400 -9.204 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.752 1.430 -8.098 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.198 0.383 -9.391 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.723 3.229 -11.750 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.692 1.975 -11.054 1.00 24.70 H new ATOM 401 N VAL A 26 1.566 0.464 -6.160 1.00 6.52 N ATOM 402 CA VAL A 26 1.270 -0.533 -5.106 1.00 5.53 C ATOM 403 C VAL A 26 -0.223 -0.789 -4.988 1.00 4.42 C ATOM 404 O VAL A 26 -0.640 -1.922 -4.902 1.00 3.40 O ATOM 405 CB VAL A 26 1.881 -0.203 -3.745 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.414 -1.033 -2.555 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.352 -0.452 -3.915 1.00 8.12 C ATOM 0 H VAL A 26 1.924 1.339 -5.777 1.00 6.52 H new ATOM 0 HA VAL A 26 1.758 -1.451 -5.433 1.00 5.53 H new ATOM 0 HB VAL A 26 1.580 0.816 -3.500 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.925 -0.696 -1.653 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.338 -0.914 -2.428 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.645 -2.084 -2.731 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.868 -0.238 -2.979 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.515 -1.494 -4.189 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.742 0.195 -4.701 1.00 8.12 H new ATOM 417 N LYS A 27 -1.097 0.269 -5.122 1.00 2.64 N ATOM 418 CA LYS A 27 -2.562 0.030 -5.073 1.00 4.14 C ATOM 419 C LYS A 27 -3.075 -0.658 -6.281 1.00 5.58 C ATOM 420 O LYS A 27 -4.124 -1.260 -6.132 1.00 4.11 O ATOM 421 CB LYS A 27 -3.328 1.324 -4.908 1.00 3.97 C ATOM 422 CG LYS A 27 -2.928 2.012 -3.618 1.00 7.45 C ATOM 423 CD LYS A 27 -3.499 3.401 -3.331 1.00 9.02 C ATOM 424 CE LYS A 27 -3.157 4.606 -4.323 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.067 5.644 -3.995 1.00 15.47 N ATOM 0 H LYS A 27 -0.819 1.241 -5.257 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.719 -0.615 -4.209 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.131 1.981 -5.755 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.399 1.122 -4.903 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.210 1.359 -2.792 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.841 2.090 -3.606 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.584 3.307 -3.291 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.167 3.692 -2.335 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.126 4.936 -4.198 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.270 4.301 -5.363 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.952 6.431 -4.665 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.041 5.282 -4.049 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.876 5.981 -3.030 1.00 15.47 H new ATOM 439 N ALA A 28 -2.364 -0.639 -7.475 1.00 6.61 N ATOM 440 CA ALA A 28 -2.678 -1.394 -8.707 1.00 7.74 C ATOM 441 C ALA A 28 -2.576 -2.839 -8.427 1.00 9.17 C ATOM 442 O ALA A 28 -3.436 -3.608 -8.777 1.00 11.45 O ATOM 443 CB ALA A 28 -1.794 -1.043 -9.860 1.00 7.68 C ATOM 0 H ALA A 28 -1.527 -0.066 -7.583 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.692 -1.122 -8.999 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.080 -1.634 -10.730 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.900 0.017 -10.090 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.757 -1.256 -9.601 1.00 7.68 H new ATOM 449 N LYS A 29 -1.456 -3.265 -7.768 1.00 8.96 N ATOM 450 CA LYS A 29 -1.266 -4.594 -7.277 1.00 7.90 C ATOM 451 C LYS A 29 -2.297 -5.029 -6.258 1.00 6.92 C ATOM 452 O LYS A 29 -2.851 -6.139 -6.350 1.00 6.87 O ATOM 453 CB LYS A 29 0.180 -4.722 -6.707 1.00 10.28 C ATOM 454 CG LYS A 29 1.176 -4.336 -7.787 1.00 14.94 C ATOM 455 CD LYS A 29 2.627 -4.750 -7.438 1.00 19.69 C ATOM 456 CE LYS A 29 3.659 -4.209 -8.430 1.00 22.63 C ATOM 457 NZ LYS A 29 3.620 -4.944 -9.712 1.00 24.98 N ATOM 0 H LYS A 29 -0.664 -2.651 -7.578 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.403 -5.272 -8.119 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.300 -4.076 -5.837 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.364 -5.743 -6.374 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.885 -4.804 -8.728 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.138 -3.258 -7.942 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.870 -4.392 -6.438 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.692 -5.838 -7.412 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.470 -3.151 -8.611 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.656 -4.286 -7.996 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.332 -4.550 -10.360 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.824 -5.949 -9.542 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.676 -4.850 -10.138 1.00 24.98 H new ATOM 471 N ILE A 30 -2.684 -4.145 -5.315 1.00 4.57 N ATOM 472 CA ILE A 30 -3.734 -4.448 -4.354 1.00 5.58 C ATOM 473 C ILE A 30 -5.111 -4.473 -4.975 1.00 7.26 C ATOM 474 O ILE A 30 -6.004 -5.289 -4.674 1.00 9.46 O ATOM 475 CB ILE A 30 -3.666 -3.457 -3.153 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.379 -3.477 -2.284 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.952 -3.628 -2.321 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.372 -2.430 -1.138 1.00 2.00 C ATOM 0 H ILE A 30 -2.276 -3.216 -5.209 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.555 -5.459 -3.987 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.601 -2.458 -3.585 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.259 -4.471 -1.854 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.516 -3.302 -2.927 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.930 -2.944 -1.472 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.820 -3.407 -2.943 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.017 -4.654 -1.959 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.440 -2.509 -0.579 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.459 -1.429 -1.560 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.213 -2.616 -0.470 1.00 2.00 H new ATOM 490 N GLN A 31 -5.440 -3.517 -5.904 1.00 7.06 N ATOM 491 CA GLN A 31 -6.563 -3.674 -6.784 1.00 8.67 C ATOM 492 C GLN A 31 -6.652 -5.009 -7.581 1.00 10.90 C ATOM 493 O GLN A 31 -7.692 -5.654 -7.638 1.00 9.63 O ATOM 494 CB GLN A 31 -6.754 -2.472 -7.810 1.00 9.12 C ATOM 495 CG GLN A 31 -8.135 -2.478 -8.480 1.00 10.76 C ATOM 496 CD GLN A 31 -8.342 -1.381 -9.564 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.268 -0.648 -9.504 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.479 -1.425 -10.584 1.00 14.76 N ATOM 0 H GLN A 31 -4.923 -2.647 -6.033 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.374 -3.684 -6.056 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.613 -1.527 -7.286 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.982 -2.529 -8.578 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.297 -3.454 -8.937 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.897 -2.356 -7.710 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.702 -2.085 -10.566 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.598 -0.798 -11.380 1.00 14.76 H new ATOM 507 N ASP A 32 -5.476 -5.464 -8.108 1.00 10.93 N ATOM 508 CA ASP A 32 -5.408 -6.772 -8.869 1.00 14.01 C ATOM 509 C ASP A 32 -5.666 -7.912 -7.912 1.00 14.04 C ATOM 510 O ASP A 32 -6.353 -8.838 -8.202 1.00 13.39 O ATOM 511 CB ASP A 32 -4.032 -6.994 -9.623 1.00 18.01 C ATOM 512 CG ASP A 32 -4.172 -8.288 -10.525 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.147 -8.439 -11.326 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.179 -9.049 -10.471 1.00 26.29 O ATOM 0 H ASP A 32 -4.586 -4.972 -8.030 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.174 -6.735 -9.644 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.789 -6.126 -10.236 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.220 -7.115 -8.906 1.00 18.01 H new ATOM 519 N LYS A 33 -5.174 -7.859 -6.695 1.00 14.22 N ATOM 520 CA LYS A 33 -5.461 -8.944 -5.760 1.00 14.00 C ATOM 521 C LYS A 33 -6.852 -8.877 -5.151 1.00 12.37 C ATOM 522 O LYS A 33 -7.589 -9.859 -5.132 1.00 12.17 O ATOM 523 CB LYS A 33 -4.374 -8.844 -4.646 1.00 18.62 C ATOM 524 CG LYS A 33 -2.979 -9.266 -5.043 1.00 24.00 C ATOM 525 CD LYS A 33 -2.723 -10.789 -5.089 1.00 27.61 C ATOM 526 CE LYS A 33 -1.235 -11.088 -5.383 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.061 -12.549 -5.357 1.00 30.06 N ATOM 0 H LYS A 33 -4.591 -7.106 -6.329 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.437 -9.896 -6.291 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.334 -7.812 -4.296 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.691 -9.455 -3.801 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.761 -8.850 -6.027 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.272 -8.819 -4.344 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.008 -11.239 -4.138 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.348 -11.244 -5.857 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.948 -10.686 -6.355 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.595 -10.613 -4.640 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.067 -12.784 -5.552 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.325 -12.913 -4.420 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.668 -12.984 -6.081 1.00 30.06 H new ATOM 541 N GLU A 34 -7.200 -7.707 -4.553 1.00 10.11 N ATOM 542 CA GLU A 34 -8.320 -7.562 -3.669 1.00 10.07 C ATOM 543 C GLU A 34 -9.549 -6.975 -4.305 1.00 9.32 C ATOM 544 O GLU A 34 -10.689 -7.139 -3.820 1.00 11.61 O ATOM 545 CB GLU A 34 -8.049 -6.575 -2.503 1.00 14.77 C ATOM 546 CG GLU A 34 -6.952 -7.031 -1.537 1.00 18.75 C ATOM 547 CD GLU A 34 -7.409 -8.309 -0.871 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.419 -8.327 -0.134 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.654 -9.308 -1.064 1.00 25.19 O ATOM 0 H GLU A 34 -6.682 -6.840 -4.694 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.474 -8.592 -3.348 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.772 -5.606 -2.919 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.973 -6.429 -1.943 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.018 -7.195 -2.074 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.759 -6.261 -0.790 1.00 18.75 H new ATOM 556 N GLY A 35 -9.452 -6.320 -5.412 1.00 7.22 N ATOM 557 CA GLY A 35 -10.625 -5.754 -6.100 1.00 6.29 C ATOM 558 C GLY A 35 -11.059 -4.435 -5.510 1.00 6.93 C ATOM 559 O GLY A 35 -12.088 -3.842 -5.908 1.00 7.41 O ATOM 0 H GLY A 35 -8.567 -6.147 -5.889 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.392 -5.617 -7.156 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.451 -6.463 -6.045 1.00 6.29 H new ATOM 563 N ILE A 36 -10.323 -3.908 -4.563 1.00 5.86 N ATOM 564 CA ILE A 36 -10.615 -2.726 -3.878 1.00 6.07 C ATOM 565 C ILE A 36 -10.052 -1.637 -4.851 1.00 6.36 C ATOM 566 O ILE A 36 -8.851 -1.716 -5.138 1.00 6.18 O ATOM 567 CB ILE A 36 -9.841 -2.495 -2.579 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.205 -3.679 -1.593 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.224 -1.124 -1.925 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.246 -3.697 -0.346 1.00 9.49 C ATOM 0 H ILE A 36 -9.454 -4.340 -4.249 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.674 -2.727 -3.619 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.771 -2.469 -2.787 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.237 -3.573 -1.259 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.136 -4.630 -2.121 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.657 -0.989 -1.004 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.991 -0.314 -2.616 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.290 -1.114 -1.700 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.521 -4.521 0.313 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.217 -3.828 -0.680 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.335 -2.755 0.195 1.00 9.49 H new ATOM 582 N PRO A 37 -10.826 -0.679 -5.450 1.00 8.65 N ATOM 583 CA PRO A 37 -10.240 0.398 -6.239 1.00 9.18 C ATOM 584 C PRO A 37 -9.012 1.199 -5.644 1.00 9.85 C ATOM 585 O PRO A 37 -9.007 1.316 -4.425 1.00 8.51 O ATOM 586 CB PRO A 37 -11.337 1.397 -6.483 1.00 11.42 C ATOM 587 CG PRO A 37 -12.594 0.494 -6.413 1.00 9.27 C ATOM 588 CD PRO A 37 -12.241 -0.583 -5.374 1.00 8.33 C ATOM 0 HA PRO A 37 -9.828 -0.103 -7.115 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.353 2.182 -5.727 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.237 1.888 -7.451 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.474 1.062 -6.112 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.818 0.051 -7.383 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.569 -0.297 -4.375 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.719 -1.535 -5.606 1.00 8.33 H new ATOM 596 N PRO A 38 -8.090 1.782 -6.449 1.00 8.71 N ATOM 597 CA PRO A 38 -6.971 2.465 -5.893 1.00 9.08 C ATOM 598 C PRO A 38 -7.326 3.730 -5.177 1.00 9.28 C ATOM 599 O PRO A 38 -6.548 4.084 -4.276 1.00 6.50 O ATOM 600 CB PRO A 38 -6.024 2.725 -7.060 1.00 10.31 C ATOM 601 CG PRO A 38 -6.897 2.552 -8.284 1.00 10.81 C ATOM 602 CD PRO A 38 -7.937 1.554 -7.839 1.00 12.00 C ATOM 0 HA PRO A 38 -6.511 1.851 -5.118 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.597 3.727 -7.012 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.190 2.023 -7.062 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.351 3.495 -8.589 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.325 2.183 -9.135 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.878 1.701 -8.369 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.615 0.532 -8.039 1.00 12.00 H new ATOM 610 N ASP A 39 -8.526 4.286 -5.452 1.00 11.20 N ATOM 611 CA ASP A 39 -9.000 5.478 -4.844 1.00 14.96 C ATOM 612 C ASP A 39 -9.932 5.134 -3.666 1.00 13.99 C ATOM 613 O ASP A 39 -10.395 6.081 -2.998 1.00 13.75 O ATOM 614 CB ASP A 39 -9.770 6.365 -5.895 1.00 24.16 C ATOM 615 CG ASP A 39 -8.932 6.706 -7.059 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.845 7.350 -6.952 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.319 6.239 -8.162 1.00 35.55 O ATOM 0 H ASP A 39 -9.182 3.884 -6.122 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.144 6.041 -4.472 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.660 5.834 -6.233 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.110 7.282 -5.414 1.00 24.16 H new ATOM 622 N GLN A 40 -10.168 3.804 -3.304 1.00 11.60 N ATOM 623 CA GLN A 40 -10.902 3.409 -2.099 1.00 10.76 C ATOM 624 C GLN A 40 -9.896 2.958 -1.068 1.00 8.01 C ATOM 625 O GLN A 40 -10.217 2.422 -0.007 1.00 8.96 O ATOM 626 CB GLN A 40 -12.026 2.355 -2.441 1.00 11.14 C ATOM 627 CG GLN A 40 -13.219 2.375 -1.464 1.00 14.85 C ATOM 628 CD GLN A 40 -14.177 1.177 -1.647 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.315 0.266 -0.834 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.007 1.201 -2.770 1.00 18.16 N ATOM 0 H GLN A 40 -9.842 3.012 -3.859 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.450 4.248 -1.670 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.392 2.543 -3.450 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.587 1.357 -2.442 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.842 2.377 -0.441 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.776 3.302 -1.601 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.911 1.947 -3.459 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.709 0.472 -2.901 1.00 18.16 H new ATOM 639 N GLN A 41 -8.636 3.161 -1.298 1.00 6.52 N ATOM 640 CA GLN A 41 -7.533 2.725 -0.460 1.00 3.87 C ATOM 641 C GLN A 41 -6.796 3.834 0.310 1.00 4.79 C ATOM 642 O GLN A 41 -6.466 4.913 -0.237 1.00 6.34 O ATOM 643 CB GLN A 41 -6.566 1.940 -1.356 1.00 4.20 C ATOM 644 CG GLN A 41 -7.132 0.557 -1.825 1.00 3.20 C ATOM 645 CD GLN A 41 -6.012 -0.212 -2.544 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.876 -0.400 -2.144 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.390 -0.858 -3.700 1.00 7.13 N ATOM 0 H GLN A 41 -8.317 3.666 -2.125 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.955 2.111 0.336 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.326 2.542 -2.233 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.633 1.778 -0.816 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.494 -0.013 -0.970 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.981 0.702 -2.493 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.331 -0.730 -4.071 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.729 -1.465 -4.185 1.00 7.13 H new ATOM 656 N ARG A 42 -6.512 3.653 1.583 1.00 5.73 N ATOM 657 CA ARG A 42 -5.624 4.549 2.382 1.00 6.97 C ATOM 658 C ARG A 42 -4.523 3.658 2.931 1.00 7.15 C ATOM 659 O ARG A 42 -4.836 2.663 3.517 1.00 7.33 O ATOM 660 CB ARG A 42 -6.506 5.085 3.510 1.00 13.23 C ATOM 661 CG ARG A 42 -5.688 5.688 4.673 1.00 21.27 C ATOM 662 CD ARG A 42 -6.659 6.315 5.698 1.00 26.14 C ATOM 663 NE ARG A 42 -6.933 7.653 5.073 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.894 8.535 5.552 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.418 8.389 6.791 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.345 9.542 4.815 1.00 36.39 N ATOM 0 H ARG A 42 -6.886 2.873 2.124 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.183 5.375 1.825 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.177 5.846 3.111 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -7.131 4.278 3.892 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.085 4.915 5.150 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.998 6.444 4.296 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.567 5.724 5.817 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.208 6.409 6.686 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.387 7.928 4.257 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.108 7.623 7.389 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.123 9.045 7.127 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.986 9.684 3.871 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.051 10.174 5.192 1.00 36.39 H new ATOM 680 N LEU A 43 -3.236 3.966 2.589 1.00 4.65 N ATOM 681 CA LEU A 43 -2.183 3.014 2.952 1.00 3.51 C ATOM 682 C LEU A 43 -1.392 3.558 4.070 1.00 5.56 C ATOM 683 O LEU A 43 -0.951 4.681 3.982 1.00 4.19 O ATOM 684 CB LEU A 43 -1.309 2.758 1.677 1.00 3.74 C ATOM 685 CG LEU A 43 -2.005 2.241 0.420 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.999 1.540 -0.494 1.00 9.55 C ATOM 687 CD2 LEU A 43 -3.101 1.270 0.630 1.00 6.41 C ATOM 0 H LEU A 43 -2.933 4.807 2.098 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.600 2.065 3.288 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.810 3.693 1.421 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.530 2.044 1.944 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.439 3.145 -0.008 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.509 1.177 -1.386 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.219 2.244 -0.784 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.551 0.699 0.035 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.517 0.976 -0.334 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.713 0.389 1.141 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.882 1.728 1.237 1.00 6.41 H new ATOM 699 N ILE A 44 -1.224 2.757 5.159 1.00 4.58 N ATOM 700 CA ILE A 44 -0.447 3.086 6.367 1.00 5.55 C ATOM 701 C ILE A 44 0.849 2.262 6.412 1.00 5.46 C ATOM 702 O ILE A 44 0.885 1.122 6.021 1.00 6.04 O ATOM 703 CB ILE A 44 -1.300 2.905 7.595 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.521 3.815 7.616 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.515 3.039 8.838 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.271 5.353 7.837 1.00 13.90 C ATOM 0 H ILE A 44 -1.647 1.830 5.212 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.149 4.134 6.337 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.675 1.883 7.544 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.050 3.692 6.671 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.189 3.465 8.403 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.170 2.901 9.698 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.271 2.284 8.855 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.066 4.031 8.879 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.224 5.881 7.830 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.778 5.507 8.797 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.637 5.737 7.038 1.00 13.90 H new ATOM 718 N PHE A 45 1.951 2.824 6.955 1.00 6.75 N ATOM 719 CA PHE A 45 3.200 2.119 7.278 1.00 4.70 C ATOM 720 C PHE A 45 3.763 2.946 8.428 1.00 6.34 C ATOM 721 O PHE A 45 3.706 4.172 8.453 1.00 5.45 O ATOM 722 CB PHE A 45 4.100 2.153 5.995 1.00 5.51 C ATOM 723 CG PHE A 45 5.374 1.530 6.263 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.513 0.159 6.079 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.526 2.246 6.611 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.727 -0.539 6.307 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.736 1.614 6.955 1.00 6.64 C ATOM 728 CZ PHE A 45 7.846 0.204 6.737 1.00 6.84 C ATOM 0 H PHE A 45 1.991 3.817 7.187 1.00 6.75 H new ATOM 0 HA PHE A 45 3.106 1.071 7.563 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.599 1.636 5.177 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.251 3.184 5.675 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.653 -0.403 5.746 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.485 3.325 6.616 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.792 -1.606 6.156 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.558 2.177 7.372 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.790 -0.293 6.903 1.00 6.84 H new ATOM 738 N ALA A 46 4.245 2.224 9.436 1.00 6.53 N ATOM 739 CA ALA A 46 4.624 2.867 10.682 1.00 7.15 C ATOM 740 C ALA A 46 3.604 3.789 11.373 1.00 9.00 C ATOM 741 O ALA A 46 3.994 4.678 12.107 1.00 11.15 O ATOM 742 CB ALA A 46 5.979 3.632 10.566 1.00 8.99 C ATOM 0 H ALA A 46 4.379 1.213 9.413 1.00 6.53 H new ATOM 0 HA ALA A 46 4.699 1.996 11.333 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.218 4.095 11.523 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.769 2.933 10.294 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.897 4.403 9.800 1.00 8.99 H new ATOM 748 N GLY A 47 2.280 3.644 11.205 1.00 9.35 N ATOM 749 CA GLY A 47 1.273 4.535 11.765 1.00 11.68 C ATOM 750 C GLY A 47 1.147 5.807 11.033 1.00 11.14 C ATOM 751 O GLY A 47 0.343 6.662 11.430 1.00 13.93 O ATOM 0 H GLY A 47 1.878 2.881 10.660 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.309 4.027 11.765 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.523 4.746 12.805 1.00 11.68 H new ATOM 755 N LYS A 48 1.912 6.029 9.942 1.00 10.47 N ATOM 756 CA LYS A 48 1.832 7.233 9.097 1.00 8.82 C ATOM 757 C LYS A 48 1.225 6.818 7.709 1.00 7.68 C ATOM 758 O LYS A 48 1.282 5.654 7.376 1.00 6.47 O ATOM 759 CB LYS A 48 3.130 8.099 9.145 1.00 9.74 C ATOM 760 CG LYS A 48 4.427 7.409 8.498 1.00 14.14 C ATOM 761 CD LYS A 48 5.636 7.988 9.142 1.00 16.32 C ATOM 762 CE LYS A 48 6.144 9.201 8.429 1.00 20.04 C ATOM 763 NZ LYS A 48 6.532 8.678 7.161 1.00 23.92 N ATOM 0 H LYS A 48 2.614 5.362 9.621 1.00 10.47 H new ATOM 0 HA LYS A 48 1.132 7.971 9.488 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.941 9.040 8.628 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.347 8.344 10.185 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.397 6.330 8.648 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.451 7.581 7.422 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.403 8.249 10.174 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.422 7.234 9.174 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.374 9.967 8.333 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.984 9.657 8.953 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.412 9.137 6.850 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.686 7.653 7.241 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.781 8.862 6.465 1.00 23.92 H new ATOM 777 N GLN A 49 0.635 7.766 6.947 1.00 8.89 N ATOM 778 CA GLN A 49 0.054 7.545 5.607 1.00 7.18 C ATOM 779 C GLN A 49 0.997 7.801 4.462 1.00 8.23 C ATOM 780 O GLN A 49 1.907 8.684 4.478 1.00 9.70 O ATOM 781 CB GLN A 49 -1.118 8.539 5.553 1.00 11.67 C ATOM 782 CG GLN A 49 -2.083 8.245 4.405 1.00 15.82 C ATOM 783 CD GLN A 49 -3.330 9.176 4.410 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.726 9.714 5.647 1.00 23.23 O flip ATOM 785 NE2 GLN A 49 -4.099 9.214 3.422 1.00 20.67 N flip ATOM 0 H GLN A 49 0.548 8.734 7.258 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.225 6.498 5.486 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.661 8.507 6.497 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.727 9.551 5.445 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.557 8.356 3.457 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.410 7.207 4.469 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.802 8.821 2.529 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.022 9.638 3.510 1.00 20.67 H new ATOM 794 N LEU A 50 0.847 7.014 3.320 1.00 6.51 N ATOM 795 CA LEU A 50 1.859 7.086 2.289 1.00 7.41 C ATOM 796 C LEU A 50 1.172 7.667 1.048 1.00 8.27 C ATOM 797 O LEU A 50 0.040 7.353 0.694 1.00 8.34 O ATOM 798 CB LEU A 50 2.410 5.742 1.862 1.00 7.13 C ATOM 799 CG LEU A 50 2.952 4.918 3.074 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.384 3.462 2.624 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.229 5.600 3.686 1.00 9.11 C ATOM 0 H LEU A 50 0.072 6.376 3.138 1.00 6.51 H new ATOM 0 HA LEU A 50 2.685 7.674 2.688 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.628 5.174 1.358 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.211 5.892 1.139 1.00 7.13 H new ATOM 0 HG LEU A 50 2.146 4.872 3.806 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.757 2.910 3.487 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.524 2.941 2.204 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.169 3.532 1.871 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.589 5.009 4.528 1.00 9.11 H new ATOM 0 HD22 LEU A 50 5.008 5.661 2.926 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.977 6.604 4.028 1.00 9.11 H new ATOM 813 N GLU A 51 1.855 8.614 0.291 1.00 9.43 N ATOM 814 CA GLU A 51 1.213 9.406 -0.717 1.00 11.90 C ATOM 815 C GLU A 51 1.442 8.716 -2.048 1.00 11.49 C ATOM 816 O GLU A 51 2.574 8.392 -2.476 1.00 9.88 O ATOM 817 CB GLU A 51 1.591 10.854 -0.807 1.00 16.56 C ATOM 818 CG GLU A 51 1.423 11.536 0.535 1.00 26.06 C ATOM 819 CD GLU A 51 1.680 13.051 0.490 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.892 13.310 0.476 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.775 13.888 0.472 1.00 33.44 O ATOM 0 H GLU A 51 2.850 8.809 0.399 1.00 9.43 H new ATOM 0 HA GLU A 51 0.163 9.457 -0.428 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.625 10.945 -1.140 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.971 11.351 -1.553 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.411 11.358 0.900 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.106 11.081 1.253 1.00 26.06 H new ATOM 828 N ASP A 52 0.371 8.606 -2.864 1.00 12.71 N ATOM 829 CA ASP A 52 0.243 8.038 -4.147 1.00 16.56 C ATOM 830 C ASP A 52 1.502 8.028 -5.115 1.00 15.83 C ATOM 831 O ASP A 52 1.984 7.000 -5.537 1.00 17.21 O ATOM 832 CB ASP A 52 -0.885 8.782 -4.932 1.00 21.05 C ATOM 833 CG ASP A 52 -2.202 8.398 -4.388 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.506 8.778 -3.215 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.033 7.790 -5.110 1.00 28.37 O ATOM 0 H ASP A 52 -0.528 8.978 -2.557 1.00 12.71 H new ATOM 0 HA ASP A 52 0.049 6.993 -3.906 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.747 9.860 -4.852 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.831 8.532 -5.991 1.00 21.05 H new ATOM 840 N GLY A 53 1.987 9.261 -5.403 1.00 15.00 N ATOM 841 CA GLY A 53 3.162 9.551 -6.227 1.00 11.77 C ATOM 842 C GLY A 53 4.525 9.293 -5.594 1.00 11.10 C ATOM 843 O GLY A 53 5.500 9.542 -6.240 1.00 11.25 O ATOM 0 H GLY A 53 1.544 10.108 -5.047 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.093 8.957 -7.139 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.118 10.599 -6.525 1.00 11.77 H new ATOM 847 N ARG A 54 4.518 8.869 -4.352 1.00 8.53 N ATOM 848 CA ARG A 54 5.807 8.630 -3.648 1.00 9.05 C ATOM 849 C ARG A 54 6.200 7.167 -3.915 1.00 8.96 C ATOM 850 O ARG A 54 5.392 6.336 -4.382 1.00 11.60 O ATOM 851 CB ARG A 54 5.763 9.030 -2.136 1.00 7.97 C ATOM 852 CG ARG A 54 5.474 10.502 -1.874 1.00 9.62 C ATOM 853 CD ARG A 54 6.686 11.335 -2.168 1.00 12.20 C ATOM 854 NE ARG A 54 6.315 12.745 -1.899 1.00 18.23 N ATOM 855 CZ ARG A 54 7.179 13.743 -1.594 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.491 13.596 -1.473 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.658 14.936 -1.429 1.00 23.38 N ATOM 0 H ARG A 54 3.679 8.681 -3.803 1.00 8.53 H new ATOM 0 HA ARG A 54 6.587 9.283 -4.038 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.001 8.430 -1.638 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.719 8.775 -1.679 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.640 10.831 -2.494 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.173 10.641 -0.836 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.525 11.030 -1.542 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.999 11.209 -3.204 1.00 12.20 H new ATOM 0 HE ARG A 54 5.325 12.984 -1.948 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.917 12.680 -1.613 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.075 14.399 -1.240 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.652 15.072 -1.532 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.259 15.727 -1.198 1.00 23.38 H new ATOM 871 N THR A 55 7.457 6.796 -3.691 1.00 9.05 N ATOM 872 CA THR A 55 8.027 5.423 -3.850 1.00 9.03 C ATOM 873 C THR A 55 8.306 4.622 -2.585 1.00 8.15 C ATOM 874 O THR A 55 8.267 5.157 -1.454 1.00 5.91 O ATOM 875 CB THR A 55 9.238 5.263 -4.679 1.00 11.15 C ATOM 876 OG1 THR A 55 10.300 6.053 -4.215 1.00 11.95 O ATOM 877 CG2 THR A 55 8.857 5.721 -6.065 1.00 11.71 C ATOM 0 H THR A 55 8.159 7.466 -3.376 1.00 9.05 H new ATOM 0 HA THR A 55 7.158 5.026 -4.374 1.00 9.03 H new ATOM 0 HB THR A 55 9.574 4.226 -4.651 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.034 6.996 -4.223 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.716 5.626 -6.729 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.039 5.105 -6.440 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.539 6.763 -6.029 1.00 11.71 H new ATOM 885 N LEU A 56 8.514 3.302 -2.722 1.00 6.91 N ATOM 886 CA LEU A 56 8.814 2.449 -1.556 1.00 8.29 C ATOM 887 C LEU A 56 10.131 2.742 -0.911 1.00 8.05 C ATOM 888 O LEU A 56 10.259 2.758 0.307 1.00 10.17 O ATOM 889 CB LEU A 56 8.676 0.988 -2.011 1.00 6.60 C ATOM 890 CG LEU A 56 7.220 0.550 -2.411 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.031 -0.805 -3.117 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.206 0.667 -1.278 1.00 8.64 C ATOM 0 H LEU A 56 8.481 2.807 -3.613 1.00 6.91 H new ATOM 0 HA LEU A 56 8.100 2.664 -0.760 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.335 0.825 -2.864 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.027 0.339 -1.209 1.00 6.60 H new ATOM 0 HG LEU A 56 7.023 1.298 -3.179 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.973 -0.962 -3.326 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.590 -0.809 -4.052 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.396 -1.605 -2.473 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.226 0.347 -1.632 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.516 0.035 -0.446 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.151 1.703 -0.945 1.00 8.64 H new ATOM 904 N SER A 57 11.132 3.095 -1.754 1.00 8.92 N ATOM 905 CA SER A 57 12.401 3.499 -1.225 1.00 9.00 C ATOM 906 C SER A 57 12.393 4.913 -0.658 1.00 9.44 C ATOM 907 O SER A 57 13.293 5.298 0.100 1.00 10.91 O ATOM 908 CB SER A 57 13.533 3.322 -2.288 1.00 10.32 C ATOM 909 OG SER A 57 13.201 4.047 -3.447 1.00 13.59 O ATOM 0 H SER A 57 11.063 3.100 -2.772 1.00 8.92 H new ATOM 0 HA SER A 57 12.608 2.837 -0.384 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.483 3.673 -1.886 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.659 2.267 -2.529 1.00 10.32 H new ATOM 0 HG SER A 57 13.910 3.939 -4.115 1.00 13.59 H new ATOM 915 N ASP A 58 11.309 5.653 -0.922 1.00 9.11 N ATOM 916 CA ASP A 58 11.114 6.931 -0.262 1.00 7.91 C ATOM 917 C ASP A 58 10.766 6.741 1.159 1.00 9.12 C ATOM 918 O ASP A 58 11.178 7.481 2.068 1.00 8.61 O ATOM 919 CB ASP A 58 10.043 7.840 -0.893 1.00 8.41 C ATOM 920 CG ASP A 58 10.556 8.268 -2.259 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.756 8.435 -2.406 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.678 8.428 -3.182 1.00 11.70 O ATOM 0 H ASP A 58 10.572 5.388 -1.576 1.00 9.11 H new ATOM 0 HA ASP A 58 12.073 7.435 -0.381 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.096 7.308 -0.988 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.858 8.710 -0.263 1.00 8.41 H new ATOM 927 N TYR A 59 10.024 5.658 1.485 1.00 7.97 N ATOM 928 CA TYR A 59 9.728 5.344 2.896 1.00 8.45 C ATOM 929 C TYR A 59 10.752 4.392 3.458 1.00 10.98 C ATOM 930 O TYR A 59 10.747 4.045 4.668 1.00 12.95 O ATOM 931 CB TYR A 59 8.282 4.778 2.890 1.00 7.94 C ATOM 932 CG TYR A 59 7.430 5.962 2.414 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.225 7.096 3.193 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.743 5.769 1.236 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.412 8.152 2.785 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.831 6.796 0.816 1.00 6.52 C ATOM 937 CZ TYR A 59 5.644 7.953 1.604 1.00 6.76 C ATOM 938 OH TYR A 59 4.759 8.990 1.199 1.00 7.63 O ATOM 0 H TYR A 59 9.630 5.004 0.809 1.00 7.97 H new ATOM 0 HA TYR A 59 9.785 6.215 3.549 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.189 3.923 2.220 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.980 4.440 3.881 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.716 7.161 4.153 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.885 4.875 0.647 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.367 9.078 3.339 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.285 6.683 -0.109 1.00 6.52 H new ATOM 0 HH TYR A 59 5.117 9.856 1.486 1.00 7.63 H new ATOM 948 N ASN A 60 11.789 4.085 2.604 1.00 12.38 N ATOM 949 CA ASN A 60 12.873 3.159 2.944 1.00 13.94 C ATOM 950 C ASN A 60 12.457 1.757 3.307 1.00 14.16 C ATOM 951 O ASN A 60 13.115 1.158 4.157 1.00 14.26 O ATOM 952 CB ASN A 60 13.825 3.797 4.016 1.00 19.23 C ATOM 953 CG ASN A 60 14.048 5.321 3.922 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.549 6.136 4.704 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.786 5.781 2.848 1.00 24.09 N ATOM 0 H ASN A 60 11.874 4.484 1.669 1.00 12.38 H new ATOM 0 HA ASN A 60 13.423 3.014 2.014 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.425 3.572 5.004 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.795 3.306 3.945 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.913 6.783 2.709 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.203 5.118 2.195 1.00 24.09 H new ATOM 962 N ILE A 61 11.392 1.226 2.655 1.00 11.08 N ATOM 963 CA ILE A 61 10.841 -0.077 2.798 1.00 11.78 C ATOM 964 C ILE A 61 11.843 -1.185 2.374 1.00 13.74 C ATOM 965 O ILE A 61 12.528 -1.189 1.346 1.00 14.60 O ATOM 966 CB ILE A 61 9.370 -0.187 2.320 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.367 0.737 3.101 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.879 -1.667 2.231 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.026 1.012 2.406 1.00 11.42 C ATOM 0 H ILE A 61 10.878 1.774 1.965 1.00 11.08 H new ATOM 0 HA ILE A 61 10.710 -0.283 3.860 1.00 11.78 H new ATOM 0 HB ILE A 61 9.375 0.205 1.303 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.165 0.282 4.071 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.857 1.692 3.293 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.843 -1.687 1.892 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.503 -2.215 1.525 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.948 -2.133 3.214 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.416 1.659 3.036 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.206 1.502 1.449 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.503 0.070 2.239 1.00 11.42 H new ATOM 981 N GLN A 62 11.941 -2.108 3.271 1.00 13.97 N ATOM 982 CA GLN A 62 12.796 -3.297 3.156 1.00 15.52 C ATOM 983 C GLN A 62 11.969 -4.553 2.927 1.00 13.94 C ATOM 984 O GLN A 62 10.803 -4.554 3.213 1.00 12.15 O ATOM 985 CB GLN A 62 13.640 -3.428 4.498 1.00 19.53 C ATOM 986 CG GLN A 62 14.530 -2.192 4.706 1.00 26.38 C ATOM 987 CD GLN A 62 15.336 -2.355 6.035 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.718 -2.794 7.000 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.684 -2.340 6.060 1.00 32.71 N ATOM 0 H GLN A 62 11.418 -2.077 4.146 1.00 13.97 H new ATOM 0 HA GLN A 62 13.458 -3.187 2.297 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.966 -3.543 5.347 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.259 -4.325 4.458 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.213 -2.076 3.865 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.918 -1.291 4.746 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.205 -1.977 5.262 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.183 -2.692 6.877 1.00 32.71 H new ATOM 998 N LYS A 63 12.608 -5.740 2.558 1.00 11.73 N ATOM 999 CA LYS A 63 11.988 -6.990 2.276 1.00 11.97 C ATOM 1000 C LYS A 63 11.166 -7.569 3.397 1.00 10.41 C ATOM 1001 O LYS A 63 11.652 -7.632 4.518 1.00 9.59 O ATOM 1002 CB LYS A 63 12.948 -7.997 1.729 1.00 13.73 C ATOM 1003 CG LYS A 63 14.008 -8.372 2.819 1.00 16.98 C ATOM 1004 CD LYS A 63 15.236 -8.989 2.157 1.00 20.19 C ATOM 1005 CE LYS A 63 15.116 -10.370 1.484 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.660 -11.488 2.407 1.00 25.97 N ATOM 0 H LYS A 63 13.622 -5.787 2.462 1.00 11.73 H new ATOM 0 HA LYS A 63 11.268 -6.746 1.495 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.410 -8.890 1.411 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.447 -7.595 0.847 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.295 -7.483 3.381 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.577 -9.075 3.532 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.589 -8.286 1.402 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.016 -9.061 2.915 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.415 -10.294 0.653 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.084 -10.638 1.061 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.053 -12.393 2.077 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.993 -11.298 3.374 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.621 -11.540 2.402 1.00 25.97 H new ATOM 1020 N GLU A 64 9.930 -8.040 3.209 1.00 10.04 N ATOM 1021 CA GLU A 64 9.068 -8.702 4.153 1.00 10.94 C ATOM 1022 C GLU A 64 8.660 -7.777 5.317 1.00 9.74 C ATOM 1023 O GLU A 64 8.354 -8.189 6.455 1.00 9.42 O ATOM 1024 CB GLU A 64 9.664 -10.062 4.558 1.00 18.31 C ATOM 1025 CG GLU A 64 10.016 -10.891 3.337 1.00 24.16 C ATOM 1026 CD GLU A 64 10.870 -12.143 3.572 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.459 -13.019 4.320 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.979 -12.231 2.933 1.00 32.61 O ATOM 0 H GLU A 64 9.478 -7.951 2.299 1.00 10.04 H new ATOM 0 HA GLU A 64 8.116 -8.934 3.675 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.556 -9.905 5.164 1.00 18.31 H new ATOM 0 HB3 GLU A 64 8.950 -10.606 5.177 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.087 -11.199 2.857 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.542 -10.249 2.631 1.00 24.16 H new ATOM 1035 N SER A 65 8.499 -6.423 4.983 1.00 6.85 N ATOM 1036 CA SER A 65 8.052 -5.436 5.868 1.00 6.90 C ATOM 1037 C SER A 65 6.673 -5.016 5.595 1.00 4.72 C ATOM 1038 O SER A 65 6.250 -5.256 4.481 1.00 3.91 O ATOM 1039 CB SER A 65 8.992 -4.198 5.772 1.00 7.28 C ATOM 1040 OG SER A 65 8.620 -3.170 6.700 1.00 10.56 O ATOM 0 H SER A 65 8.702 -6.061 4.051 1.00 6.85 H new ATOM 0 HA SER A 65 8.071 -5.864 6.870 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.019 -4.507 5.965 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.964 -3.799 4.758 1.00 7.28 H new ATOM 0 HG SER A 65 8.609 -2.304 6.242 1.00 10.56 H new ATOM 1046 N THR A 66 5.977 -4.544 6.560 1.00 4.48 N ATOM 1047 CA THR A 66 4.540 -4.542 6.558 1.00 3.80 C ATOM 1048 C THR A 66 3.946 -3.205 6.233 1.00 4.60 C ATOM 1049 O THR A 66 4.079 -2.269 7.029 1.00 5.33 O ATOM 1050 CB THR A 66 3.853 -5.134 7.803 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.432 -6.446 8.044 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.323 -5.262 7.620 1.00 3.40 C ATOM 0 H THR A 66 6.388 -4.136 7.399 1.00 4.48 H new ATOM 0 HA THR A 66 4.324 -5.236 5.746 1.00 3.80 H new ATOM 0 HB THR A 66 4.015 -4.466 8.649 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.014 -6.848 8.834 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.883 -5.684 8.523 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.895 -4.277 7.434 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.111 -5.916 6.774 1.00 3.40 H new ATOM 1060 N LEU A 67 3.099 -3.187 5.151 1.00 4.17 N ATOM 1061 CA LEU A 67 2.184 -2.160 4.779 1.00 3.85 C ATOM 1062 C LEU A 67 0.873 -2.512 5.367 1.00 3.80 C ATOM 1063 O LEU A 67 0.449 -3.638 5.459 1.00 5.54 O ATOM 1064 CB LEU A 67 1.952 -2.118 3.207 1.00 7.18 C ATOM 1065 CG LEU A 67 2.949 -1.432 2.279 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.802 0.117 2.358 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.338 -2.011 2.660 1.00 11.66 C ATOM 0 H LEU A 67 3.071 -3.969 4.496 1.00 4.17 H new ATOM 0 HA LEU A 67 2.584 -1.204 5.118 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.863 -3.151 2.871 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.985 -1.644 3.041 1.00 7.18 H new ATOM 0 HG LEU A 67 2.778 -1.632 1.221 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.523 0.586 1.688 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.793 0.402 2.062 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.988 0.448 3.380 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.105 -1.560 2.030 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.550 -1.789 3.706 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.335 -3.091 2.512 1.00 11.66 H new ATOM 1079 N HIS A 68 0.150 -1.470 5.800 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.160 -1.686 6.464 1.00 4.17 C ATOM 1081 C HIS A 68 -2.320 -1.066 5.674 1.00 5.32 C ATOM 1082 O HIS A 68 -2.266 0.103 5.319 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.189 -1.028 7.847 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.366 -1.860 8.818 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.832 -2.775 9.682 1.00 13.74 N flip ATOM 1086 CD2 HIS A 68 1.007 -1.993 8.790 1.00 12.79 C flip ATOM 1087 CE1 HIS A 68 0.244 -3.551 10.148 1.00 14.75 C flip ATOM 1088 NE2 HIS A 68 1.317 -3.008 9.630 1.00 16.30 N flip ATOM 0 H HIS A 68 0.431 -0.494 5.711 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.279 -2.768 6.530 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.790 -0.016 7.789 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.216 -0.945 8.201 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.700 -1.402 8.210 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.196 -4.413 10.797 1.00 14.75 H new ATOM 0 HE2 HIS A 68 2.269 -3.312 9.834 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.318 -1.791 5.211 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.364 -1.386 4.187 1.00 3.97 C ATOM 1098 C LEU A 69 -5.654 -0.929 4.825 1.00 5.07 C ATOM 1099 O LEU A 69 -6.195 -1.696 5.608 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.666 -2.566 3.239 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.678 -2.403 2.091 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.420 -1.294 1.031 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.924 -3.655 1.261 1.00 9.96 C ATOM 0 H LEU A 69 -3.464 -2.747 5.536 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.948 -0.546 3.631 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.719 -2.872 2.793 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.010 -3.396 3.857 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.531 -2.125 2.710 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.219 -1.306 0.290 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.394 -0.321 1.521 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.465 -1.477 0.538 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.651 -3.436 0.479 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.988 -3.979 0.806 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.309 -4.447 1.903 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.081 0.312 4.656 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.293 0.813 5.235 1.00 6.26 C ATOM 1117 C VAL A 70 -8.241 1.133 4.116 1.00 9.22 C ATOM 1118 O VAL A 70 -7.814 1.673 3.065 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.090 2.105 6.082 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.306 2.685 6.783 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.091 1.840 7.160 1.00 8.54 C ATOM 0 H VAL A 70 -5.577 1.003 4.100 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.675 0.044 5.907 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.783 2.836 5.334 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.016 3.580 7.333 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.064 2.943 6.043 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.712 1.948 7.476 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.948 2.743 7.753 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.453 1.037 7.802 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.142 1.546 6.712 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.547 0.836 4.258 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.536 1.431 3.352 1.00 16.06 C ATOM 1133 C LEU A 71 -10.636 2.890 3.563 1.00 18.09 C ATOM 1134 O LEU A 71 -10.625 3.477 4.673 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.904 0.665 3.431 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.767 -0.824 3.176 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.160 -1.452 3.080 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.026 -1.203 1.834 1.00 19.57 C ATOM 0 H LEU A 71 -9.928 0.209 4.967 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.199 1.312 2.322 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.344 0.820 4.416 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.595 1.090 2.703 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.172 -1.195 4.010 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.065 -2.522 2.897 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.697 -1.290 4.015 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.711 -0.991 2.260 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.977 -2.288 1.739 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.573 -0.789 0.987 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.016 -0.794 1.848 1.00 19.57 H new