USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -130:sc= 1.6 USER MOD Set 1.2: A 57 SER OG : rot -2:sc= 1.22 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 153:sc= 0.893 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 150:sc= 0.776 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -177:sc= 2.53 (180deg=2.37) USER MOD Single : A 2 GLN : amide:sc= -0.205 X(o=-0.2,f=-0.66) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= 1.2 (180deg=1.17) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 25 ASN : amide:sc= -0.0294 X(o=-0.029,f=-0.12) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= 2.53 (180deg=1.83) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.2) 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= 1.11 K(o=1.1,f=-2.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.095) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.927 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) USER MOD Single : A 63 LYS NZ :NH3+ 162:sc= 0.775 (180deg=0.553) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.156 -7.464 -5.482 1.00 9.67 N ATOM 2 CA MET A 1 11.111 -7.411 -3.989 1.00 10.38 C ATOM 3 C MET A 1 9.818 -7.836 -3.396 1.00 9.62 C ATOM 4 O MET A 1 8.799 -7.402 -3.920 1.00 9.62 O ATOM 5 CB MET A 1 11.428 -5.993 -3.555 1.00 13.77 C ATOM 6 CG MET A 1 11.267 -5.605 -2.065 1.00 16.29 C ATOM 7 SD MET A 1 12.165 -4.051 -1.841 1.00 17.17 S ATOM 8 CE MET A 1 10.879 -3.049 -1.129 1.00 16.11 C ATOM 0 H1 MET A 1 12.107 -7.201 -5.810 1.00 9.67 H new ATOM 0 H2 MET A 1 10.934 -8.428 -5.802 1.00 9.67 H new ATOM 0 H3 MET A 1 10.458 -6.800 -5.874 1.00 9.67 H new ATOM 0 HA MET A 1 11.848 -8.126 -3.624 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.460 -5.786 -3.838 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.797 -5.323 -4.139 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.215 -5.486 -1.806 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.669 -6.383 -1.416 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.266 -2.050 -0.927 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.043 -2.981 -1.825 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.539 -3.501 -0.198 1.00 16.11 H new ATOM 20 N GLN A 2 9.798 -8.636 -2.316 1.00 9.27 N ATOM 21 CA GLN A 2 8.661 -9.048 -1.571 1.00 9.07 C ATOM 22 C GLN A 2 8.277 -8.022 -0.451 1.00 8.72 C ATOM 23 O GLN A 2 9.140 -7.605 0.297 1.00 8.22 O ATOM 24 CB GLN A 2 8.844 -10.446 -0.952 1.00 14.46 C ATOM 25 CG GLN A 2 7.699 -10.909 -0.008 1.00 17.01 C ATOM 26 CD GLN A 2 8.096 -12.281 0.516 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.167 -12.403 1.068 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.309 -13.372 0.402 1.00 19.49 N ATOM 0 H GLN A 2 10.660 -9.026 -1.935 1.00 9.27 H new ATOM 0 HA GLN A 2 7.843 -9.093 -2.290 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.944 -11.172 -1.759 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.780 -10.459 -0.394 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.565 -10.205 0.813 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.751 -10.958 -0.544 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.401 -13.300 -0.058 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.622 -14.268 0.776 1.00 19.49 H new ATOM 37 N ILE A 3 7.010 -7.644 -0.340 1.00 5.87 N ATOM 38 CA ILE A 3 6.494 -6.883 0.832 1.00 5.07 C ATOM 39 C ILE A 3 5.190 -7.554 1.235 1.00 4.01 C ATOM 40 O ILE A 3 4.682 -8.369 0.437 1.00 4.61 O ATOM 41 CB ILE A 3 6.286 -5.342 0.698 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.462 -4.888 -0.522 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.706 -4.687 0.733 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.410 -3.333 -0.594 1.00 10.83 C ATOM 0 H ILE A 3 6.301 -7.846 -1.045 1.00 5.87 H new ATOM 0 HA ILE A 3 7.286 -6.926 1.579 1.00 5.07 H new ATOM 0 HB ILE A 3 5.669 -5.008 1.532 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.904 -5.286 -1.436 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.451 -5.289 -0.456 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.610 -3.605 0.642 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.196 -4.930 1.676 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.303 -5.069 -0.095 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.824 -3.028 -1.461 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.947 -2.942 0.312 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.422 -2.939 -0.683 1.00 10.83 H new ATOM 56 N PHE A 4 4.669 -7.252 2.446 1.00 4.55 N ATOM 57 CA PHE A 4 3.505 -7.831 3.004 1.00 4.68 C ATOM 58 C PHE A 4 2.567 -6.655 3.257 1.00 5.30 C ATOM 59 O PHE A 4 3.098 -5.546 3.553 1.00 5.58 O ATOM 60 CB PHE A 4 3.804 -8.580 4.309 1.00 4.83 C ATOM 61 CG PHE A 4 4.678 -9.764 4.057 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.161 -10.963 3.442 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.006 -9.799 4.532 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.972 -12.058 3.108 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.764 -11.003 4.319 1.00 10.61 C ATOM 66 CZ PHE A 4 6.307 -12.016 3.522 1.00 8.90 C ATOM 0 H PHE A 4 5.097 -6.560 3.061 1.00 4.55 H new ATOM 0 HA PHE A 4 3.072 -8.575 2.335 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.291 -7.908 5.015 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.870 -8.904 4.769 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.104 -11.020 3.230 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.439 -8.950 5.039 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.581 -12.899 2.554 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.723 -11.110 4.803 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.987 -12.794 3.208 1.00 8.90 H new ATOM 76 N VAL A 5 1.201 -6.877 3.154 1.00 4.44 N ATOM 77 CA VAL A 5 0.196 -5.851 3.335 1.00 3.87 C ATOM 78 C VAL A 5 -0.899 -6.482 4.098 1.00 4.93 C ATOM 79 O VAL A 5 -1.510 -7.450 3.692 1.00 6.84 O ATOM 80 CB VAL A 5 -0.383 -5.270 2.008 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.558 -4.320 2.175 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.690 -4.721 1.027 1.00 9.13 C ATOM 0 H VAL A 5 0.807 -7.793 2.940 1.00 4.44 H new ATOM 0 HA VAL A 5 0.660 -5.005 3.843 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.804 -6.153 1.528 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.887 -3.972 1.196 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.379 -4.840 2.670 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.252 -3.466 2.780 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.202 -4.337 0.131 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.247 -3.918 1.509 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.375 -5.523 0.751 1.00 9.13 H new ATOM 92 N LYS A 6 -1.303 -5.993 5.312 1.00 6.04 N ATOM 93 CA LYS A 6 -2.397 -6.463 6.053 1.00 6.12 C ATOM 94 C LYS A 6 -3.595 -5.697 5.761 1.00 6.57 C ATOM 95 O LYS A 6 -3.564 -4.498 5.860 1.00 5.76 O ATOM 96 CB LYS A 6 -1.973 -6.239 7.523 1.00 7.45 C ATOM 97 CG LYS A 6 -0.747 -6.998 7.909 1.00 11.12 C ATOM 98 CD LYS A 6 -0.835 -8.565 8.057 1.00 14.54 C ATOM 99 CE LYS A 6 0.184 -9.258 9.028 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.054 -10.723 9.046 1.00 20.55 N ATOM 0 H LYS A 6 -0.816 -5.225 5.775 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.633 -7.502 5.825 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.799 -5.175 7.685 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.793 -6.531 8.178 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.022 -6.780 7.168 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.397 -6.597 8.860 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.842 -8.816 8.391 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.709 -9.004 7.067 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.205 -9.050 8.707 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.077 -8.851 10.033 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.830 -11.215 9.284 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.778 -10.948 9.758 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.381 -11.033 8.109 1.00 20.55 H new ATOM 114 N THR A 7 -4.671 -6.397 5.406 1.00 7.41 N ATOM 115 CA THR A 7 -6.028 -5.768 5.289 1.00 7.48 C ATOM 116 C THR A 7 -6.643 -5.228 6.587 1.00 8.75 C ATOM 117 O THR A 7 -6.133 -5.390 7.696 1.00 8.58 O ATOM 118 CB THR A 7 -7.098 -6.618 4.510 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.708 -7.548 5.350 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.424 -7.311 3.256 1.00 9.17 C ATOM 0 H THR A 7 -4.652 -7.394 5.191 1.00 7.41 H new ATOM 0 HA THR A 7 -5.776 -4.901 4.678 1.00 7.48 H new ATOM 0 HB THR A 7 -7.884 -5.954 4.150 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.370 -8.062 4.843 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.170 -7.898 2.720 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.019 -6.547 2.592 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.619 -7.965 3.591 1.00 9.17 H new ATOM 128 N LEU A 8 -7.848 -4.559 6.587 1.00 9.84 N ATOM 129 CA LEU A 8 -8.487 -4.021 7.765 1.00 14.15 C ATOM 130 C LEU A 8 -8.871 -5.114 8.811 1.00 17.37 C ATOM 131 O LEU A 8 -8.541 -4.995 9.983 1.00 17.01 O ATOM 132 CB LEU A 8 -9.647 -3.095 7.440 1.00 16.63 C ATOM 133 CG LEU A 8 -10.104 -2.281 8.695 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.206 -1.094 9.086 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.477 -1.680 8.418 1.00 18.59 C ATOM 0 H LEU A 8 -8.382 -4.395 5.734 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.729 -3.402 8.245 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.353 -2.407 6.647 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.485 -3.680 7.060 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.076 -3.003 9.511 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.617 -0.602 9.968 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.201 -1.455 9.306 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.163 -0.383 8.261 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.806 -1.110 9.287 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.418 -1.021 7.552 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.190 -2.479 8.217 1.00 18.59 H new ATOM 147 N THR A 9 -9.363 -6.274 8.310 1.00 18.33 N ATOM 148 CA THR A 9 -9.607 -7.408 9.175 1.00 19.24 C ATOM 149 C THR A 9 -8.488 -8.410 9.193 1.00 19.48 C ATOM 150 O THR A 9 -8.613 -9.410 9.860 1.00 23.14 O ATOM 151 CB THR A 9 -10.835 -8.265 8.830 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.879 -8.481 7.466 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.083 -7.440 9.182 1.00 19.70 C ATOM 0 H THR A 9 -9.589 -6.428 7.327 1.00 18.33 H new ATOM 0 HA THR A 9 -9.741 -6.891 10.125 1.00 19.24 H new ATOM 0 HB THR A 9 -10.790 -9.212 9.368 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.661 -9.029 7.247 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.978 -8.017 8.950 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.072 -7.199 10.245 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.085 -6.518 8.601 1.00 19.70 H new ATOM 161 N GLY A 10 -7.373 -8.176 8.496 1.00 19.43 N ATOM 162 CA GLY A 10 -6.141 -8.896 8.765 1.00 18.74 C ATOM 163 C GLY A 10 -5.821 -10.083 7.977 1.00 17.62 C ATOM 164 O GLY A 10 -4.935 -10.905 8.293 1.00 19.74 O ATOM 0 H GLY A 10 -7.305 -7.492 7.742 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.317 -8.192 8.646 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.157 -9.193 9.814 1.00 18.74 H new ATOM 168 N LYS A 11 -6.357 -10.175 6.737 1.00 13.56 N ATOM 169 CA LYS A 11 -5.839 -11.047 5.682 1.00 11.91 C ATOM 170 C LYS A 11 -4.416 -10.550 5.268 1.00 10.18 C ATOM 171 O LYS A 11 -4.115 -9.367 5.273 1.00 9.10 O ATOM 172 CB LYS A 11 -6.852 -11.048 4.497 1.00 13.43 C ATOM 173 CG LYS A 11 -6.840 -12.131 3.409 1.00 16.69 C ATOM 174 CD LYS A 11 -7.862 -11.951 2.277 1.00 17.92 C ATOM 175 CE LYS A 11 -7.608 -12.956 1.132 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.522 -12.619 -0.004 1.00 21.93 N ATOM 0 H LYS A 11 -7.172 -9.634 6.448 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.734 -12.076 6.025 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.849 -11.058 4.938 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.738 -10.091 3.987 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.843 -12.168 2.970 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.016 -13.097 3.882 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.870 -12.088 2.668 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.806 -10.933 1.891 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.568 -12.908 0.809 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.789 -13.975 1.475 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.567 -13.422 -0.663 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.474 -12.419 0.364 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.161 -11.781 -0.504 1.00 21.93 H new ATOM 190 N THR A 12 -3.525 -11.479 4.897 1.00 9.63 N ATOM 191 CA THR A 12 -2.136 -11.093 4.456 1.00 9.85 C ATOM 192 C THR A 12 -2.051 -11.280 2.932 1.00 11.66 C ATOM 193 O THR A 12 -2.203 -12.338 2.372 1.00 12.33 O ATOM 194 CB THR A 12 -0.963 -11.916 5.059 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.995 -11.805 6.513 1.00 10.91 O ATOM 196 CG2 THR A 12 0.365 -11.451 4.501 1.00 9.63 C ATOM 0 H THR A 12 -3.712 -12.482 4.885 1.00 9.63 H new ATOM 0 HA THR A 12 -2.010 -10.069 4.807 1.00 9.85 H new ATOM 0 HB THR A 12 -1.079 -12.964 4.783 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.631 -12.623 6.912 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.170 -12.042 4.938 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.369 -11.577 3.418 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.514 -10.399 4.744 1.00 9.63 H new ATOM 204 N ILE A 13 -1.724 -10.183 2.250 1.00 10.42 N ATOM 205 CA ILE A 13 -1.546 -10.034 0.833 1.00 11.84 C ATOM 206 C ILE A 13 0.004 -10.036 0.751 1.00 10.55 C ATOM 207 O ILE A 13 0.679 -9.406 1.499 1.00 11.92 O ATOM 208 CB ILE A 13 -2.175 -8.747 0.207 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.584 -8.512 0.760 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.045 -8.752 -1.359 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.252 -7.219 0.125 1.00 16.46 C ATOM 0 H ILE A 13 -1.565 -9.300 2.736 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.055 -10.808 0.258 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.607 -7.868 0.514 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.207 -9.383 0.554 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.537 -8.403 1.844 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.492 -7.844 -1.764 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.992 -8.793 -1.637 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.561 -9.622 -1.764 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.251 -7.084 0.541 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.642 -6.345 0.354 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.322 -7.339 -0.956 1.00 16.46 H new ATOM 223 N THR A 14 0.587 -10.769 -0.129 1.00 9.39 N ATOM 224 CA THR A 14 2.018 -10.701 -0.387 1.00 9.63 C ATOM 225 C THR A 14 2.120 -9.997 -1.720 1.00 11.20 C ATOM 226 O THR A 14 1.339 -10.242 -2.644 1.00 11.63 O ATOM 227 CB THR A 14 2.640 -12.059 -0.568 1.00 10.38 C ATOM 228 OG1 THR A 14 2.332 -12.771 0.578 1.00 16.30 O ATOM 229 CG2 THR A 14 4.177 -11.981 -0.712 1.00 11.66 C ATOM 0 H THR A 14 0.095 -11.449 -0.709 1.00 9.39 H new ATOM 0 HA THR A 14 2.525 -10.213 0.446 1.00 9.63 H new ATOM 0 HB THR A 14 2.259 -12.525 -1.477 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.713 -13.672 0.516 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.582 -12.985 -0.840 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.431 -11.374 -1.581 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.604 -11.529 0.184 1.00 11.66 H new ATOM 237 N LEU A 15 3.039 -8.964 -1.907 1.00 8.29 N ATOM 238 CA LEU A 15 3.179 -8.292 -3.201 1.00 9.03 C ATOM 239 C LEU A 15 4.510 -8.539 -3.798 1.00 8.59 C ATOM 240 O LEU A 15 5.442 -8.783 -3.055 1.00 7.79 O ATOM 241 CB LEU A 15 2.898 -6.745 -3.151 1.00 11.08 C ATOM 242 CG LEU A 15 1.547 -6.372 -2.651 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.687 -4.910 -2.262 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.515 -6.528 -3.815 1.00 15.27 C ATOM 0 H LEU A 15 3.661 -8.613 -1.178 1.00 8.29 H new ATOM 0 HA LEU A 15 2.408 -8.733 -3.832 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.648 -6.274 -2.515 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.026 -6.334 -4.153 1.00 11.08 H new ATOM 0 HG LEU A 15 1.204 -6.989 -1.820 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.735 -4.543 -1.879 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.451 -4.810 -1.491 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.976 -4.327 -3.137 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.479 -6.257 -3.459 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.796 -5.874 -4.640 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.508 -7.562 -4.159 1.00 15.27 H new ATOM 256 N GLU A 16 4.731 -8.451 -5.110 1.00 11.04 N ATOM 257 CA GLU A 16 5.985 -8.212 -5.749 1.00 11.50 C ATOM 258 C GLU A 16 6.018 -6.698 -6.076 1.00 10.13 C ATOM 259 O GLU A 16 5.102 -6.150 -6.566 1.00 9.83 O ATOM 260 CB GLU A 16 6.242 -9.127 -6.940 1.00 17.22 C ATOM 261 CG GLU A 16 7.667 -9.206 -7.493 1.00 23.33 C ATOM 262 CD GLU A 16 8.652 -10.085 -6.681 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.336 -11.317 -6.401 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.724 -9.595 -6.284 1.00 28.86 O ATOM 0 H GLU A 16 3.972 -8.555 -5.784 1.00 11.04 H new ATOM 0 HA GLU A 16 6.816 -8.465 -5.091 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.937 -10.135 -6.658 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.586 -8.811 -7.751 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.621 -9.589 -8.512 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.072 -8.196 -7.550 1.00 23.33 H new ATOM 271 N VAL A 17 7.146 -6.056 -5.730 1.00 8.99 N ATOM 272 CA VAL A 17 7.406 -4.651 -5.905 1.00 8.85 C ATOM 273 C VAL A 17 8.871 -4.408 -6.236 1.00 8.04 C ATOM 274 O VAL A 17 9.674 -5.310 -6.289 1.00 8.99 O ATOM 275 CB VAL A 17 7.030 -3.676 -4.754 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.493 -3.810 -4.553 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.828 -4.151 -3.519 1.00 10.54 C ATOM 0 H VAL A 17 7.931 -6.545 -5.300 1.00 8.99 H new ATOM 0 HA VAL A 17 6.723 -4.412 -6.720 1.00 8.85 H new ATOM 0 HB VAL A 17 7.265 -2.629 -4.947 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.171 -3.144 -3.752 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.980 -3.541 -5.477 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.249 -4.839 -4.289 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.606 -3.503 -2.671 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.546 -5.176 -3.276 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.895 -4.110 -3.738 1.00 10.54 H new ATOM 287 N GLU A 18 9.170 -3.166 -6.578 1.00 7.29 N ATOM 288 CA GLU A 18 10.537 -2.677 -6.617 1.00 7.08 C ATOM 289 C GLU A 18 10.652 -1.297 -5.968 1.00 6.45 C ATOM 290 O GLU A 18 9.656 -0.630 -5.845 1.00 5.28 O ATOM 291 CB GLU A 18 11.252 -2.667 -7.958 1.00 10.28 C ATOM 292 CG GLU A 18 10.584 -1.767 -8.956 1.00 12.65 C ATOM 293 CD GLU A 18 11.301 -1.799 -10.311 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.004 -2.769 -11.087 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.008 -0.866 -10.665 1.00 18.17 O ATOM 0 H GLU A 18 8.472 -2.469 -6.836 1.00 7.29 H new ATOM 0 HA GLU A 18 11.064 -3.439 -6.043 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.283 -2.344 -7.814 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.288 -3.682 -8.355 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.546 -2.073 -9.085 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.570 -0.746 -8.575 1.00 12.65 H new ATOM 302 N PRO A 19 11.809 -0.865 -5.449 1.00 7.24 N ATOM 303 CA PRO A 19 11.922 0.435 -4.715 1.00 7.07 C ATOM 304 C PRO A 19 11.325 1.692 -5.474 1.00 6.65 C ATOM 305 O PRO A 19 10.842 2.645 -4.876 1.00 6.37 O ATOM 306 CB PRO A 19 13.427 0.559 -4.421 1.00 7.61 C ATOM 307 CG PRO A 19 13.751 -0.912 -4.112 1.00 8.16 C ATOM 308 CD PRO A 19 13.008 -1.617 -5.286 1.00 7.49 C ATOM 0 HA PRO A 19 11.311 0.429 -3.812 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.989 0.941 -5.273 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.636 1.219 -3.579 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.823 -1.111 -4.120 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.376 -1.223 -3.137 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.608 -1.611 -6.196 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.794 -2.660 -5.052 1.00 7.49 H new ATOM 316 N SER A 20 11.395 1.669 -6.789 1.00 6.80 N ATOM 317 CA SER A 20 11.013 2.795 -7.594 1.00 6.28 C ATOM 318 C SER A 20 9.497 2.862 -7.925 1.00 8.45 C ATOM 319 O SER A 20 8.934 3.856 -8.390 1.00 7.26 O ATOM 320 CB SER A 20 11.760 2.810 -8.960 1.00 8.57 C ATOM 321 OG SER A 20 13.139 3.195 -8.776 1.00 11.13 O ATOM 0 H SER A 20 11.720 0.864 -7.324 1.00 6.80 H new ATOM 0 HA SER A 20 11.282 3.650 -6.974 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.710 1.823 -9.420 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.270 3.505 -9.642 1.00 8.57 H new ATOM 0 HG SER A 20 13.596 3.198 -9.643 1.00 11.13 H new ATOM 327 N ASP A 21 8.788 1.857 -7.559 1.00 7.50 N ATOM 328 CA ASP A 21 7.373 1.856 -7.521 1.00 7.70 C ATOM 329 C ASP A 21 6.825 2.912 -6.596 1.00 7.08 C ATOM 330 O ASP A 21 7.315 3.184 -5.524 1.00 8.11 O ATOM 331 CB ASP A 21 6.834 0.448 -7.135 1.00 11.00 C ATOM 332 CG ASP A 21 6.862 -0.529 -8.286 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.309 -0.247 -9.406 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.280 -1.677 -8.161 1.00 18.03 O ATOM 0 H ASP A 21 9.199 0.971 -7.264 1.00 7.50 H new ATOM 0 HA ASP A 21 7.025 2.100 -8.525 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.429 0.050 -6.313 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.811 0.544 -6.771 1.00 11.00 H new ATOM 339 N THR A 22 5.732 3.592 -7.021 1.00 5.37 N ATOM 340 CA THR A 22 4.998 4.551 -6.193 1.00 6.01 C ATOM 341 C THR A 22 4.011 3.820 -5.279 1.00 8.01 C ATOM 342 O THR A 22 3.747 2.654 -5.446 1.00 8.11 O ATOM 343 CB THR A 22 4.368 5.725 -6.940 1.00 8.92 C ATOM 344 OG1 THR A 22 3.513 5.277 -7.911 1.00 10.22 O ATOM 345 CG2 THR A 22 5.491 6.488 -7.759 1.00 9.65 C ATOM 0 H THR A 22 5.341 3.482 -7.957 1.00 5.37 H new ATOM 0 HA THR A 22 5.749 5.043 -5.575 1.00 6.01 H new ATOM 0 HB THR A 22 3.867 6.345 -6.197 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.118 6.043 -8.378 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.045 7.327 -8.294 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.253 6.859 -7.073 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.948 5.804 -8.474 1.00 9.65 H new ATOM 353 N ILE A 23 3.433 4.529 -4.305 1.00 8.32 N ATOM 354 CA ILE A 23 2.343 4.048 -3.526 1.00 9.92 C ATOM 355 C ILE A 23 1.125 3.779 -4.368 1.00 10.01 C ATOM 356 O ILE A 23 0.348 2.827 -4.147 1.00 8.71 O ATOM 357 CB ILE A 23 1.989 5.040 -2.428 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.251 5.213 -1.417 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.729 4.730 -1.581 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.572 4.027 -0.409 1.00 12.30 C ATOM 0 H ILE A 23 3.733 5.470 -4.049 1.00 8.32 H new ATOM 0 HA ILE A 23 2.664 3.107 -3.079 1.00 9.92 H new ATOM 0 HB ILE A 23 1.750 5.952 -2.974 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.141 5.386 -2.022 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.085 6.115 -0.828 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.590 5.513 -0.836 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.145 4.688 -2.231 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.855 3.770 -1.080 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.439 4.290 0.198 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.713 3.858 0.240 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.785 3.118 -0.972 1.00 12.30 H new ATOM 372 N GLU A 24 0.886 4.688 -5.345 1.00 9.54 N ATOM 373 CA GLU A 24 -0.080 4.479 -6.357 1.00 11.81 C ATOM 374 C GLU A 24 0.150 3.171 -7.221 1.00 11.14 C ATOM 375 O GLU A 24 -0.787 2.461 -7.508 1.00 10.62 O ATOM 376 CB GLU A 24 -0.107 5.703 -7.366 1.00 19.24 C ATOM 377 CG GLU A 24 -1.286 5.527 -8.351 1.00 27.76 C ATOM 378 CD GLU A 24 -1.677 6.825 -9.090 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.797 7.460 -9.704 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.901 7.194 -9.103 1.00 36.51 O ATOM 0 H GLU A 24 1.380 5.577 -5.420 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.020 4.370 -5.817 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.213 6.639 -6.818 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.834 5.759 -7.913 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.023 4.766 -9.086 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.153 5.156 -7.804 1.00 27.76 H new ATOM 387 N ASN A 25 1.367 2.808 -7.602 1.00 9.43 N ATOM 388 CA ASN A 25 1.711 1.473 -8.232 1.00 10.96 C ATOM 389 C ASN A 25 1.446 0.282 -7.328 1.00 9.68 C ATOM 390 O ASN A 25 0.948 -0.746 -7.796 1.00 9.33 O ATOM 391 CB ASN A 25 3.160 1.352 -8.798 1.00 16.78 C ATOM 392 CG ASN A 25 3.510 2.255 -9.960 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.712 2.890 -10.642 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.840 2.218 -10.256 1.00 24.70 N ATOM 0 H ASN A 25 2.177 3.418 -7.495 1.00 9.43 H new ATOM 0 HA ASN A 25 1.023 1.448 -9.077 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.860 1.553 -7.987 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.319 0.319 -9.109 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.197 2.728 -11.064 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.478 1.681 -9.669 1.00 24.70 H new ATOM 401 N VAL A 26 1.743 0.312 -5.995 1.00 6.52 N ATOM 402 CA VAL A 26 1.400 -0.692 -5.038 1.00 5.53 C ATOM 403 C VAL A 26 -0.106 -0.891 -4.950 1.00 4.42 C ATOM 404 O VAL A 26 -0.589 -2.032 -4.895 1.00 3.40 O ATOM 405 CB VAL A 26 1.977 -0.216 -3.740 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.399 -0.927 -2.516 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.509 -0.300 -3.797 1.00 8.12 C ATOM 0 H VAL A 26 2.253 1.090 -5.576 1.00 6.52 H new ATOM 0 HA VAL A 26 1.800 -1.667 -5.317 1.00 5.53 H new ATOM 0 HB VAL A 26 1.685 0.826 -3.612 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.863 -0.531 -1.613 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.323 -0.761 -2.474 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.599 -1.996 -2.588 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.928 0.047 -2.852 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.811 -1.333 -3.970 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.878 0.327 -4.609 1.00 8.12 H new ATOM 417 N LYS A 27 -0.892 0.281 -4.907 1.00 2.64 N ATOM 418 CA LYS A 27 -2.358 0.276 -4.943 1.00 4.14 C ATOM 419 C LYS A 27 -3.013 -0.538 -6.085 1.00 5.58 C ATOM 420 O LYS A 27 -3.965 -1.296 -5.804 1.00 4.11 O ATOM 421 CB LYS A 27 -2.966 1.671 -4.845 1.00 3.97 C ATOM 422 CG LYS A 27 -2.760 2.272 -3.423 1.00 7.45 C ATOM 423 CD LYS A 27 -3.455 3.583 -3.144 1.00 9.02 C ATOM 424 CE LYS A 27 -3.122 4.159 -1.739 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.811 5.438 -1.526 1.00 15.47 N ATOM 0 H LYS A 27 -0.490 1.217 -4.848 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.607 -0.273 -4.035 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.509 2.324 -5.589 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.031 1.624 -5.073 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.101 1.541 -2.690 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.691 2.410 -3.262 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.169 4.309 -3.905 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.533 3.442 -3.227 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.419 3.447 -0.969 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.045 4.300 -1.644 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.358 5.950 -0.743 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.756 6.011 -2.392 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.809 5.260 -1.292 1.00 15.47 H new ATOM 439 N ALA A 28 -2.493 -0.404 -7.272 1.00 6.61 N ATOM 440 CA ALA A 28 -2.874 -1.050 -8.493 1.00 7.74 C ATOM 441 C ALA A 28 -2.634 -2.605 -8.374 1.00 9.17 C ATOM 442 O ALA A 28 -3.451 -3.377 -8.828 1.00 11.45 O ATOM 443 CB ALA A 28 -2.094 -0.496 -9.676 1.00 7.68 C ATOM 0 H ALA A 28 -1.707 0.229 -7.422 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.933 -0.856 -8.664 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.405 -1.006 -10.588 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.289 0.572 -9.773 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.028 -0.657 -9.516 1.00 7.68 H new ATOM 449 N LYS A 29 -1.423 -3.013 -7.818 1.00 8.96 N ATOM 450 CA LYS A 29 -1.184 -4.382 -7.459 1.00 7.90 C ATOM 451 C LYS A 29 -2.136 -4.994 -6.528 1.00 6.92 C ATOM 452 O LYS A 29 -2.691 -6.064 -6.778 1.00 6.87 O ATOM 453 CB LYS A 29 0.279 -4.647 -6.956 1.00 10.28 C ATOM 454 CG LYS A 29 1.313 -4.291 -8.032 1.00 14.94 C ATOM 455 CD LYS A 29 2.661 -4.047 -7.352 1.00 19.69 C ATOM 456 CE LYS A 29 3.736 -3.348 -8.287 1.00 22.63 C ATOM 457 NZ LYS A 29 4.128 -4.255 -9.359 1.00 24.98 N ATOM 0 H LYS A 29 -0.641 -2.385 -7.631 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.341 -4.880 -8.416 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.469 -4.059 -6.058 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.386 -5.696 -6.679 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.397 -5.099 -8.758 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.999 -3.402 -8.579 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.504 -3.428 -6.469 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.060 -5.000 -7.006 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.323 -2.431 -8.708 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.610 -3.064 -7.701 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.832 -3.790 -9.967 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.540 -5.118 -8.950 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.292 -4.505 -9.926 1.00 24.98 H new ATOM 471 N ILE A 30 -2.441 -4.270 -5.406 1.00 4.57 N ATOM 472 CA ILE A 30 -3.451 -4.662 -4.413 1.00 5.58 C ATOM 473 C ILE A 30 -4.926 -4.716 -4.957 1.00 7.26 C ATOM 474 O ILE A 30 -5.755 -5.483 -4.518 1.00 9.46 O ATOM 475 CB ILE A 30 -3.344 -3.655 -3.260 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.022 -3.920 -2.473 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.548 -3.626 -2.312 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.815 -2.833 -1.409 1.00 2.00 C ATOM 0 H ILE A 30 -1.977 -3.390 -5.179 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.243 -5.686 -4.102 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.334 -2.665 -3.716 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.062 -4.901 -1.999 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.176 -3.933 -3.161 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.379 -2.884 -1.531 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.446 -3.365 -2.872 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.677 -4.608 -1.857 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.890 -3.027 -0.866 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.754 -1.858 -1.892 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.653 -2.841 -0.713 1.00 2.00 H new ATOM 490 N GLN A 31 -5.305 -3.860 -5.984 1.00 7.06 N ATOM 491 CA GLN A 31 -6.568 -3.973 -6.723 1.00 8.67 C ATOM 492 C GLN A 31 -6.741 -5.307 -7.491 1.00 10.90 C ATOM 493 O GLN A 31 -7.725 -6.032 -7.334 1.00 9.63 O ATOM 494 CB GLN A 31 -6.640 -2.817 -7.728 1.00 9.12 C ATOM 495 CG GLN A 31 -7.896 -2.888 -8.717 1.00 10.76 C ATOM 496 CD GLN A 31 -7.816 -1.800 -9.816 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.751 -1.241 -10.047 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.003 -1.455 -10.408 1.00 14.76 N ATOM 0 H GLN A 31 -4.722 -3.084 -6.298 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.369 -3.938 -5.984 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.675 -1.875 -7.180 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.725 -2.807 -8.320 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.939 -3.873 -9.181 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.817 -2.764 -8.147 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.857 -1.961 -10.172 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.033 -0.692 -11.085 1.00 14.76 H new ATOM 507 N ASP A 32 -5.652 -5.721 -8.221 1.00 10.93 N ATOM 508 CA ASP A 32 -5.593 -6.978 -8.922 1.00 14.01 C ATOM 509 C ASP A 32 -5.597 -8.128 -7.923 1.00 14.04 C ATOM 510 O ASP A 32 -6.141 -9.180 -8.339 1.00 13.39 O ATOM 511 CB ASP A 32 -4.352 -7.045 -9.834 1.00 18.01 C ATOM 512 CG ASP A 32 -4.262 -8.112 -10.783 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.238 -8.379 -11.531 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.209 -8.793 -10.902 1.00 25.17 O ATOM 0 H ASP A 32 -4.804 -5.162 -8.317 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.473 -7.064 -9.559 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.293 -6.106 -10.384 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.472 -7.095 -9.193 1.00 18.01 H new ATOM 519 N LYS A 33 -4.917 -8.066 -6.757 1.00 14.22 N ATOM 520 CA LYS A 33 -4.877 -9.148 -5.857 1.00 14.00 C ATOM 521 C LYS A 33 -6.099 -9.448 -5.009 1.00 12.37 C ATOM 522 O LYS A 33 -6.567 -10.559 -4.826 1.00 12.17 O ATOM 523 CB LYS A 33 -3.820 -8.893 -4.785 1.00 18.62 C ATOM 524 CG LYS A 33 -2.377 -8.890 -5.314 1.00 24.00 C ATOM 525 CD LYS A 33 -1.807 -10.339 -5.567 1.00 27.61 C ATOM 526 CE LYS A 33 -0.313 -10.364 -5.956 1.00 27.64 C ATOM 527 NZ LYS A 33 0.154 -11.783 -6.234 1.00 30.06 N ATOM 0 H LYS A 33 -4.393 -7.247 -6.450 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.719 -9.973 -6.552 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.024 -7.933 -4.311 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.911 -9.656 -4.012 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.339 -8.324 -6.244 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.736 -8.373 -4.600 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.948 -10.937 -4.666 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.387 -10.814 -6.359 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.153 -9.745 -6.839 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.283 -9.932 -5.152 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.161 -11.773 -6.493 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.022 -12.365 -5.382 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.401 -12.184 -7.017 1.00 30.06 H new ATOM 541 N GLU A 34 -6.532 -8.315 -4.363 1.00 10.11 N ATOM 542 CA GLU A 34 -7.599 -8.149 -3.419 1.00 10.07 C ATOM 543 C GLU A 34 -8.780 -7.305 -3.829 1.00 9.32 C ATOM 544 O GLU A 34 -9.816 -7.259 -3.182 1.00 11.61 O ATOM 545 CB GLU A 34 -6.966 -7.500 -2.107 1.00 14.77 C ATOM 546 CG GLU A 34 -7.977 -7.718 -0.831 1.00 18.75 C ATOM 547 CD GLU A 34 -8.489 -9.183 -0.819 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.611 -10.101 -0.817 1.00 25.19 O ATOM 549 OE2 GLU A 34 -9.685 -9.459 -0.584 1.00 21.95 O ATOM 0 H GLU A 34 -6.067 -7.424 -4.537 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.019 -9.147 -3.293 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -5.998 -7.955 -1.897 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -6.791 -6.436 -2.265 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -7.457 -7.496 0.101 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -8.818 -7.028 -0.898 1.00 18.75 H new ATOM 556 N GLY A 35 -8.827 -6.584 -4.943 1.00 7.22 N ATOM 557 CA GLY A 35 -10.084 -6.075 -5.424 1.00 6.29 C ATOM 558 C GLY A 35 -10.529 -4.765 -4.930 1.00 6.93 C ATOM 559 O GLY A 35 -11.633 -4.409 -5.363 1.00 7.41 O ATOM 0 H GLY A 35 -8.017 -6.347 -5.515 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.029 -6.021 -6.511 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.856 -6.805 -5.179 1.00 6.29 H new ATOM 563 N ILE A 36 -9.799 -3.995 -4.079 1.00 5.86 N ATOM 564 CA ILE A 36 -10.282 -2.767 -3.459 1.00 6.07 C ATOM 565 C ILE A 36 -9.765 -1.681 -4.351 1.00 6.36 C ATOM 566 O ILE A 36 -8.605 -1.761 -4.736 1.00 6.18 O ATOM 567 CB ILE A 36 -9.843 -2.598 -2.010 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.431 -3.693 -1.119 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.346 -1.207 -1.551 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.959 -3.552 0.298 1.00 9.49 C ATOM 0 H ILE A 36 -8.843 -4.229 -3.811 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.369 -2.760 -3.380 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.759 -2.675 -1.932 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.519 -3.644 -1.149 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.145 -4.672 -1.505 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.055 -1.039 -0.514 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.906 -0.435 -2.182 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.432 -1.167 -1.634 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.394 -4.345 0.907 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.872 -3.626 0.328 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.268 -2.583 0.690 1.00 9.49 H new ATOM 582 N PRO A 37 -10.651 -0.748 -4.849 1.00 8.65 N ATOM 583 CA PRO A 37 -10.208 0.180 -5.868 1.00 9.18 C ATOM 584 C PRO A 37 -9.071 1.071 -5.344 1.00 9.85 C ATOM 585 O PRO A 37 -9.263 1.478 -4.206 1.00 8.51 O ATOM 586 CB PRO A 37 -11.436 0.998 -6.178 1.00 11.42 C ATOM 587 CG PRO A 37 -12.596 0.066 -5.966 1.00 9.27 C ATOM 588 CD PRO A 37 -12.079 -0.756 -4.768 1.00 8.33 C ATOM 0 HA PRO A 37 -9.809 -0.325 -6.748 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.505 1.867 -5.524 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.413 1.370 -7.202 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.519 0.598 -5.736 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.795 -0.554 -6.840 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.416 -0.322 -3.827 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.463 -1.776 -4.804 1.00 8.33 H new ATOM 596 N PRO A 38 -7.988 1.457 -6.101 1.00 8.71 N ATOM 597 CA PRO A 38 -6.881 2.312 -5.626 1.00 9.08 C ATOM 598 C PRO A 38 -7.194 3.679 -5.027 1.00 9.28 C ATOM 599 O PRO A 38 -6.437 4.177 -4.190 1.00 6.50 O ATOM 600 CB PRO A 38 -6.007 2.539 -6.805 1.00 10.31 C ATOM 601 CG PRO A 38 -6.209 1.207 -7.537 1.00 10.81 C ATOM 602 CD PRO A 38 -7.630 0.898 -7.369 1.00 12.00 C ATOM 0 HA PRO A 38 -6.455 1.765 -4.785 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.323 3.395 -7.401 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.967 2.710 -6.528 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.945 1.291 -8.591 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.581 0.424 -7.113 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.225 1.332 -8.173 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.804 -0.178 -7.388 1.00 12.00 H new ATOM 610 N ASP A 39 -8.271 4.306 -5.446 1.00 11.20 N ATOM 611 CA ASP A 39 -8.879 5.505 -4.936 1.00 14.96 C ATOM 612 C ASP A 39 -9.679 5.322 -3.651 1.00 13.99 C ATOM 613 O ASP A 39 -9.897 6.250 -2.886 1.00 13.75 O ATOM 614 CB ASP A 39 -9.682 6.243 -5.985 1.00 24.16 C ATOM 615 CG ASP A 39 -8.797 6.822 -7.087 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.279 7.953 -6.932 1.00 35.55 O ATOM 617 OD2 ASP A 39 -8.509 6.126 -8.108 1.00 34.22 O ATOM 0 H ASP A 39 -8.797 3.943 -6.241 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.030 6.131 -4.661 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.411 5.564 -6.426 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.243 7.048 -5.511 1.00 24.16 H new ATOM 622 N GLN A 40 -10.005 4.062 -3.329 1.00 11.60 N ATOM 623 CA GLN A 40 -10.706 3.650 -2.166 1.00 10.76 C ATOM 624 C GLN A 40 -9.742 3.019 -1.127 1.00 8.01 C ATOM 625 O GLN A 40 -10.119 2.669 0.001 1.00 8.96 O ATOM 626 CB GLN A 40 -11.902 2.709 -2.541 1.00 11.14 C ATOM 627 CG GLN A 40 -12.976 2.606 -1.418 1.00 14.85 C ATOM 628 CD GLN A 40 -13.986 1.468 -1.727 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.986 0.352 -1.176 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.902 1.787 -2.670 1.00 18.16 N ATOM 0 H GLN A 40 -9.758 3.276 -3.930 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.138 4.529 -1.689 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.373 3.076 -3.453 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.518 1.713 -2.760 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.491 2.418 -0.460 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.506 3.554 -1.327 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.883 2.708 -3.108 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.612 1.107 -2.943 1.00 18.16 H new ATOM 639 N GLN A 41 -8.441 3.014 -1.436 1.00 6.52 N ATOM 640 CA GLN A 41 -7.396 2.446 -0.523 1.00 3.87 C ATOM 641 C GLN A 41 -6.645 3.606 0.143 1.00 4.79 C ATOM 642 O GLN A 41 -6.312 4.671 -0.518 1.00 6.34 O ATOM 643 CB GLN A 41 -6.314 1.661 -1.291 1.00 4.20 C ATOM 644 CG GLN A 41 -6.840 0.327 -1.966 1.00 3.20 C ATOM 645 CD GLN A 41 -5.724 -0.298 -2.740 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.529 -0.346 -2.379 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.052 -0.920 -3.850 1.00 7.13 N ATOM 0 H GLN A 41 -8.069 3.393 -2.307 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.912 1.792 0.180 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.892 2.305 -2.063 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.504 1.414 -0.605 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.203 -0.363 -1.204 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.680 0.544 -2.625 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.018 -0.904 -4.177 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.341 -1.419 -4.384 1.00 7.13 H new ATOM 656 N ARG A 42 -6.254 3.432 1.431 1.00 5.73 N ATOM 657 CA ARG A 42 -5.263 4.191 2.182 1.00 6.97 C ATOM 658 C ARG A 42 -4.248 3.186 2.766 1.00 7.15 C ATOM 659 O ARG A 42 -4.591 2.138 3.278 1.00 7.33 O ATOM 660 CB ARG A 42 -5.911 5.041 3.265 1.00 13.23 C ATOM 661 CG ARG A 42 -6.633 6.369 2.926 1.00 21.27 C ATOM 662 CD ARG A 42 -5.993 7.594 3.547 1.00 26.14 C ATOM 663 NE ARG A 42 -6.680 8.819 3.050 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.906 9.212 3.510 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.547 8.585 4.478 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.572 10.169 2.899 1.00 36.39 N ATOM 0 H ARG A 42 -6.666 2.694 2.003 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.750 4.893 1.525 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.637 4.407 3.774 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.132 5.279 3.989 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.655 6.493 1.843 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.668 6.303 3.260 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.061 7.542 4.634 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.933 7.631 3.295 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.218 9.386 2.339 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.129 7.766 4.920 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.461 8.919 4.785 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.174 10.623 2.077 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.486 10.457 3.248 1.00 36.39 H new ATOM 680 N LEU A 43 -2.969 3.468 2.549 1.00 4.65 N ATOM 681 CA LEU A 43 -1.901 2.589 2.963 1.00 3.51 C ATOM 682 C LEU A 43 -1.099 3.259 4.023 1.00 5.56 C ATOM 683 O LEU A 43 -0.680 4.416 3.884 1.00 4.19 O ATOM 684 CB LEU A 43 -0.968 2.187 1.799 1.00 3.74 C ATOM 685 CG LEU A 43 -1.670 1.414 0.658 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.644 0.944 -0.381 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.404 0.179 1.073 1.00 6.41 C ATOM 0 H LEU A 43 -2.651 4.316 2.080 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.362 1.675 3.338 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.513 3.087 1.386 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.158 1.573 2.193 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.391 2.135 0.273 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.154 0.402 -1.177 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.131 1.808 -0.802 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.083 0.287 0.097 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.859 -0.285 0.198 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.707 -0.521 1.534 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.182 0.442 1.790 1.00 6.41 H new ATOM 699 N ILE A 44 -0.821 2.529 5.088 1.00 4.58 N ATOM 700 CA ILE A 44 -0.267 3.144 6.289 1.00 5.55 C ATOM 701 C ILE A 44 1.040 2.333 6.567 1.00 5.46 C ATOM 702 O ILE A 44 1.101 1.119 6.451 1.00 6.04 O ATOM 703 CB ILE A 44 -1.175 3.050 7.473 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.397 4.001 7.236 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.448 3.322 8.831 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.555 3.720 8.195 1.00 13.90 C ATOM 0 H ILE A 44 -0.966 1.521 5.150 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.106 4.211 6.133 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.530 2.024 7.564 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.076 5.036 7.354 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.745 3.890 6.209 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.163 3.238 9.650 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.349 2.592 8.969 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.023 4.326 8.822 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.375 4.407 7.987 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.898 2.694 8.060 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.218 3.858 9.222 1.00 13.90 H new ATOM 718 N PHE A 45 2.120 3.000 6.985 1.00 6.75 N ATOM 719 CA PHE A 45 3.291 2.400 7.543 1.00 4.70 C ATOM 720 C PHE A 45 3.858 3.283 8.688 1.00 6.34 C ATOM 721 O PHE A 45 4.044 4.515 8.479 1.00 5.45 O ATOM 722 CB PHE A 45 4.340 2.227 6.441 1.00 5.51 C ATOM 723 CG PHE A 45 5.619 1.605 6.910 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.702 2.321 7.392 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.747 0.176 6.706 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.902 1.639 7.801 1.00 6.64 C ATOM 727 CE2 PHE A 45 6.940 -0.460 7.145 1.00 6.68 C ATOM 728 CZ PHE A 45 7.945 0.283 7.658 1.00 6.84 C ATOM 0 H PHE A 45 2.184 4.017 6.933 1.00 6.75 H new ATOM 0 HA PHE A 45 3.034 1.425 7.958 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.919 1.612 5.646 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.560 3.202 6.007 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.646 3.397 7.461 1.00 5.87 H new ATOM 0 HD2 PHE A 45 4.958 -0.390 6.234 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.741 2.183 8.208 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.043 -1.532 7.069 1.00 6.68 H new ATOM 0 HZ PHE A 45 8.841 -0.230 7.976 1.00 6.84 H new ATOM 738 N ALA A 46 4.128 2.657 9.873 1.00 6.53 N ATOM 739 CA ALA A 46 4.592 3.321 11.096 1.00 7.15 C ATOM 740 C ALA A 46 3.795 4.524 11.499 1.00 9.00 C ATOM 741 O ALA A 46 4.394 5.586 11.796 1.00 11.15 O ATOM 742 CB ALA A 46 6.113 3.581 10.965 1.00 8.99 C ATOM 0 H ALA A 46 4.021 1.649 9.990 1.00 6.53 H new ATOM 0 HA ALA A 46 4.419 2.650 11.937 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.477 4.075 11.866 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.634 2.633 10.835 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.300 4.219 10.101 1.00 8.99 H new ATOM 748 N GLY A 47 2.449 4.423 11.599 1.00 9.35 N ATOM 749 CA GLY A 47 1.637 5.477 12.163 1.00 11.68 C ATOM 750 C GLY A 47 1.373 6.627 11.210 1.00 11.14 C ATOM 751 O GLY A 47 0.748 7.630 11.525 1.00 13.93 O ATOM 0 H GLY A 47 1.919 3.609 11.289 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.683 5.056 12.482 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.129 5.863 13.055 1.00 11.68 H new ATOM 755 N LYS A 48 1.857 6.498 9.959 1.00 10.47 N ATOM 756 CA LYS A 48 1.806 7.492 8.938 1.00 8.82 C ATOM 757 C LYS A 48 1.128 6.941 7.693 1.00 7.68 C ATOM 758 O LYS A 48 1.459 5.861 7.209 1.00 6.47 O ATOM 759 CB LYS A 48 3.248 7.795 8.422 1.00 9.74 C ATOM 760 CG LYS A 48 3.217 9.127 7.581 1.00 14.14 C ATOM 761 CD LYS A 48 4.564 9.443 6.895 1.00 16.32 C ATOM 762 CE LYS A 48 5.561 10.044 7.805 1.00 20.04 C ATOM 763 NZ LYS A 48 6.877 10.250 7.121 1.00 23.92 N ATOM 0 H LYS A 48 2.313 5.641 9.645 1.00 10.47 H new ATOM 0 HA LYS A 48 1.295 8.353 9.369 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.936 7.895 9.262 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.611 6.970 7.809 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.438 9.052 6.822 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.946 9.956 8.235 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.974 8.524 6.476 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.388 10.123 6.062 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.188 11.000 8.174 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.698 9.399 8.673 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.553 10.673 7.789 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.244 9.335 6.791 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.750 10.886 6.308 1.00 23.92 H new ATOM 777 N GLN A 49 0.144 7.728 7.207 1.00 8.89 N ATOM 778 CA GLN A 49 -0.565 7.565 5.964 1.00 7.18 C ATOM 779 C GLN A 49 0.333 7.893 4.785 1.00 8.23 C ATOM 780 O GLN A 49 0.826 9.005 4.704 1.00 9.70 O ATOM 781 CB GLN A 49 -1.792 8.425 5.711 1.00 11.67 C ATOM 782 CG GLN A 49 -2.857 8.319 6.878 1.00 15.82 C ATOM 783 CD GLN A 49 -4.126 9.119 6.583 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.345 9.880 5.660 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.967 9.000 7.558 1.00 20.67 N ATOM 0 H GLN A 49 -0.182 8.544 7.725 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.885 6.527 6.057 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.486 9.465 5.596 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.256 8.124 4.772 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.119 7.272 7.034 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.412 8.678 7.806 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.770 8.358 8.326 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.827 9.548 7.559 1.00 20.67 H new ATOM 794 N LEU A 50 0.582 6.932 3.873 1.00 6.51 N ATOM 795 CA LEU A 50 1.545 7.123 2.722 1.00 7.41 C ATOM 796 C LEU A 50 0.872 7.848 1.603 1.00 8.27 C ATOM 797 O LEU A 50 -0.271 7.474 1.234 1.00 8.34 O ATOM 798 CB LEU A 50 2.211 5.798 2.355 1.00 7.13 C ATOM 799 CG LEU A 50 2.864 5.011 3.546 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.638 3.770 3.059 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.835 5.853 4.361 1.00 9.11 C ATOM 0 H LEU A 50 0.141 6.012 3.894 1.00 6.51 H new ATOM 0 HA LEU A 50 2.373 7.769 3.013 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.466 5.156 1.885 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.980 5.994 1.608 1.00 7.13 H new ATOM 0 HG LEU A 50 2.021 4.721 4.173 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.074 3.254 3.915 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.956 3.097 2.539 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.432 4.080 2.379 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.251 5.250 5.168 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.642 6.204 3.717 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.309 6.710 4.782 1.00 9.11 H new ATOM 813 N GLU A 51 1.535 8.807 1.001 1.00 9.43 N ATOM 814 CA GLU A 51 1.007 9.576 -0.132 1.00 11.90 C ATOM 815 C GLU A 51 1.259 8.825 -1.410 1.00 11.49 C ATOM 816 O GLU A 51 2.379 8.392 -1.629 1.00 9.88 O ATOM 817 CB GLU A 51 1.771 10.902 -0.215 1.00 16.56 C ATOM 818 CG GLU A 51 1.415 11.898 0.867 1.00 26.06 C ATOM 819 CD GLU A 51 2.198 13.213 0.682 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.947 13.814 -0.402 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.003 13.627 1.519 1.00 32.13 O ATOM 0 H GLU A 51 2.474 9.090 1.280 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.062 9.741 0.006 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.840 10.695 -0.164 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.581 11.357 -1.187 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.344 12.101 0.842 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.636 11.473 1.846 1.00 26.06 H new ATOM 828 N ASP A 52 0.225 8.712 -2.252 1.00 12.71 N ATOM 829 CA ASP A 52 0.232 7.964 -3.459 1.00 16.56 C ATOM 830 C ASP A 52 1.308 8.191 -4.427 1.00 15.83 C ATOM 831 O ASP A 52 1.785 7.315 -5.161 1.00 17.21 O ATOM 832 CB ASP A 52 -1.122 8.379 -4.139 1.00 21.05 C ATOM 833 CG ASP A 52 -2.330 7.989 -3.324 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.806 8.800 -2.457 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.890 6.901 -3.571 1.00 25.82 O ATOM 0 H ASP A 52 -0.669 9.171 -2.078 1.00 12.71 H new ATOM 0 HA ASP A 52 0.378 6.918 -3.190 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.129 9.458 -4.296 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.187 7.913 -5.122 1.00 21.05 H new ATOM 840 N GLY A 53 1.797 9.447 -4.500 1.00 15.00 N ATOM 841 CA GLY A 53 2.821 9.878 -5.441 1.00 11.77 C ATOM 842 C GLY A 53 4.267 9.709 -4.939 1.00 11.10 C ATOM 843 O GLY A 53 5.179 10.290 -5.571 1.00 11.25 O ATOM 0 H GLY A 53 1.476 10.197 -3.888 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.704 9.315 -6.367 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.655 10.928 -5.682 1.00 11.77 H new ATOM 847 N ARG A 54 4.433 9.105 -3.753 1.00 8.53 N ATOM 848 CA ARG A 54 5.778 8.900 -3.205 1.00 9.05 C ATOM 849 C ARG A 54 6.220 7.584 -3.643 1.00 8.96 C ATOM 850 O ARG A 54 5.377 6.707 -3.761 1.00 11.60 O ATOM 851 CB ARG A 54 5.752 8.943 -1.648 1.00 7.97 C ATOM 852 CG ARG A 54 5.672 10.433 -1.164 1.00 9.62 C ATOM 853 CD ARG A 54 6.981 11.178 -1.247 1.00 12.20 C ATOM 854 NE ARG A 54 6.758 12.591 -1.038 1.00 18.23 N ATOM 855 CZ ARG A 54 7.563 13.475 -0.398 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.816 13.134 -0.054 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.143 14.647 0.003 1.00 23.38 N ATOM 0 H ARG A 54 3.672 8.758 -3.169 1.00 8.53 H new ATOM 0 HA ARG A 54 6.450 9.685 -3.551 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.896 8.382 -1.273 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.646 8.467 -1.246 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.928 10.959 -1.763 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.321 10.450 -0.132 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.675 10.796 -0.498 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.441 11.014 -2.221 1.00 12.20 H new ATOM 0 HE ARG A 54 5.890 12.969 -1.418 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.170 12.203 -0.274 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.414 13.806 0.427 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.176 14.926 -0.162 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.782 15.282 0.481 1.00 23.38 H new ATOM 871 N THR A 55 7.534 7.259 -3.828 1.00 9.05 N ATOM 872 CA THR A 55 8.031 5.903 -3.899 1.00 9.03 C ATOM 873 C THR A 55 8.262 5.231 -2.567 1.00 8.15 C ATOM 874 O THR A 55 8.255 5.824 -1.456 1.00 5.91 O ATOM 875 CB THR A 55 9.351 5.884 -4.663 1.00 11.15 C ATOM 876 OG1 THR A 55 10.378 6.693 -4.129 1.00 11.95 O ATOM 877 CG2 THR A 55 9.184 6.443 -6.104 1.00 11.71 C ATOM 0 H THR A 55 8.266 7.962 -3.930 1.00 9.05 H new ATOM 0 HA THR A 55 7.243 5.342 -4.402 1.00 9.03 H new ATOM 0 HB THR A 55 9.625 4.830 -4.610 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.758 7.250 -4.840 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.144 6.414 -6.619 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.462 5.835 -6.649 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.829 7.472 -6.056 1.00 11.71 H new ATOM 885 N LEU A 56 8.537 3.858 -2.686 1.00 6.91 N ATOM 886 CA LEU A 56 9.025 3.000 -1.668 1.00 8.29 C ATOM 887 C LEU A 56 10.377 3.431 -1.281 1.00 8.05 C ATOM 888 O LEU A 56 10.621 3.555 -0.080 1.00 10.17 O ATOM 889 CB LEU A 56 9.009 1.512 -2.204 1.00 6.60 C ATOM 890 CG LEU A 56 7.596 0.954 -2.386 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.711 -0.517 -2.840 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.681 1.161 -1.164 1.00 8.64 C ATOM 0 H LEU A 56 8.394 3.363 -3.566 1.00 6.91 H new ATOM 0 HA LEU A 56 8.394 3.048 -0.781 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.535 1.470 -3.158 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.557 0.876 -1.509 1.00 6.60 H new ATOM 0 HG LEU A 56 7.088 1.525 -3.163 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.713 -0.935 -2.976 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.256 -0.565 -3.783 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.245 -1.091 -2.082 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.697 0.739 -1.370 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.115 0.664 -0.296 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.583 2.227 -0.960 1.00 8.64 H new ATOM 904 N SER A 57 11.263 3.861 -2.223 1.00 8.92 N ATOM 905 CA SER A 57 12.563 4.550 -2.015 1.00 9.00 C ATOM 906 C SER A 57 12.544 5.823 -1.232 1.00 9.44 C ATOM 907 O SER A 57 13.362 6.043 -0.335 1.00 10.91 O ATOM 908 CB SER A 57 13.373 4.765 -3.324 1.00 10.32 C ATOM 909 OG SER A 57 12.728 5.575 -4.250 1.00 13.59 O ATOM 0 H SER A 57 11.071 3.724 -3.215 1.00 8.92 H new ATOM 0 HA SER A 57 13.070 3.822 -1.381 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.338 5.208 -3.076 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.575 3.796 -3.780 1.00 10.32 H new ATOM 0 HG SER A 57 11.849 5.833 -3.903 1.00 13.59 H new ATOM 915 N ASP A 58 11.655 6.774 -1.478 1.00 9.11 N ATOM 916 CA ASP A 58 11.431 8.017 -0.709 1.00 7.91 C ATOM 917 C ASP A 58 11.064 7.888 0.819 1.00 9.12 C ATOM 918 O ASP A 58 11.361 8.787 1.652 1.00 8.61 O ATOM 919 CB ASP A 58 10.415 8.932 -1.429 1.00 8.41 C ATOM 920 CG ASP A 58 10.729 10.463 -1.285 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.495 10.982 -0.144 1.00 11.70 O ATOM 922 OD2 ASP A 58 11.259 11.103 -2.260 1.00 10.05 O ATOM 0 H ASP A 58 11.020 6.705 -2.273 1.00 9.11 H new ATOM 0 HA ASP A 58 12.426 8.462 -0.686 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.393 8.673 -2.488 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.419 8.736 -1.032 1.00 8.41 H new ATOM 927 N TYR A 59 10.235 6.864 1.204 1.00 7.97 N ATOM 928 CA TYR A 59 9.837 6.515 2.525 1.00 8.45 C ATOM 929 C TYR A 59 10.757 5.448 3.180 1.00 10.98 C ATOM 930 O TYR A 59 10.649 5.201 4.355 1.00 12.95 O ATOM 931 CB TYR A 59 8.395 5.896 2.568 1.00 7.94 C ATOM 932 CG TYR A 59 7.236 6.864 2.435 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.169 8.034 3.252 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.235 6.629 1.517 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.122 8.965 3.106 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.171 7.541 1.365 1.00 6.52 C ATOM 937 CZ TYR A 59 5.080 8.674 2.177 1.00 6.76 C ATOM 938 OH TYR A 59 3.996 9.554 2.108 1.00 7.63 O ATOM 0 H TYR A 59 9.820 6.240 0.512 1.00 7.97 H new ATOM 0 HA TYR A 59 9.890 7.459 3.067 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.317 5.159 1.769 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.283 5.358 3.509 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.934 8.208 3.994 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.266 5.737 0.908 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.109 9.877 3.684 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.418 7.362 0.612 1.00 6.52 H new ATOM 0 HH TYR A 59 4.294 10.459 2.339 1.00 7.63 H new ATOM 948 N ASN A 60 11.687 4.865 2.393 1.00 12.38 N ATOM 949 CA ASN A 60 12.641 3.886 2.785 1.00 13.94 C ATOM 950 C ASN A 60 12.044 2.599 3.279 1.00 14.16 C ATOM 951 O ASN A 60 12.287 2.172 4.418 1.00 14.26 O ATOM 952 CB ASN A 60 13.670 4.545 3.810 1.00 19.23 C ATOM 953 CG ASN A 60 14.317 5.777 3.194 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.181 5.716 2.278 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.927 6.957 3.632 1.00 24.09 N ATOM 0 H ASN A 60 11.770 5.104 1.405 1.00 12.38 H new ATOM 0 HA ASN A 60 13.183 3.572 1.893 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.152 4.819 4.729 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.438 3.820 4.081 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.323 7.807 3.230 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.229 7.021 4.373 1.00 24.09 H new ATOM 962 N ILE A 61 11.229 1.954 2.468 1.00 11.08 N ATOM 963 CA ILE A 61 10.481 0.761 2.873 1.00 11.78 C ATOM 964 C ILE A 61 11.197 -0.447 2.275 1.00 13.74 C ATOM 965 O ILE A 61 11.501 -0.458 1.091 1.00 14.60 O ATOM 966 CB ILE A 61 9.021 0.802 2.337 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.265 2.016 2.941 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.185 -0.476 2.699 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.056 2.517 2.109 1.00 11.42 C ATOM 0 H ILE A 61 11.060 2.237 1.503 1.00 11.08 H new ATOM 0 HA ILE A 61 10.437 0.708 3.961 1.00 11.78 H new ATOM 0 HB ILE A 61 9.112 0.868 1.253 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.914 1.747 3.937 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.969 2.839 3.062 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.178 -0.379 2.294 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.664 -1.357 2.272 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.132 -0.581 3.783 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.595 3.366 2.613 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.397 2.823 1.120 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.326 1.714 2.009 1.00 11.42 H new ATOM 981 N GLN A 62 11.494 -1.445 3.058 1.00 13.97 N ATOM 982 CA GLN A 62 12.393 -2.552 2.716 1.00 15.52 C ATOM 983 C GLN A 62 11.677 -3.874 2.549 1.00 13.94 C ATOM 984 O GLN A 62 10.551 -4.103 2.875 1.00 12.15 O ATOM 985 CB GLN A 62 13.588 -2.709 3.779 1.00 19.53 C ATOM 986 CG GLN A 62 14.316 -1.369 4.060 1.00 26.38 C ATOM 987 CD GLN A 62 15.040 -0.907 2.811 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.719 0.146 2.259 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.143 -1.607 2.453 1.00 32.71 N ATOM 0 H GLN A 62 11.108 -1.529 3.998 1.00 13.97 H new ATOM 0 HA GLN A 62 12.816 -2.284 1.748 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.189 -3.104 4.713 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.308 -3.438 3.406 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.597 -0.613 4.375 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.026 -1.495 4.878 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.375 -2.475 2.935 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.742 -1.266 1.701 1.00 32.71 H new ATOM 998 N LYS A 63 12.351 -4.821 1.952 1.00 11.73 N ATOM 999 CA LYS A 63 11.799 -6.209 1.899 1.00 11.97 C ATOM 1000 C LYS A 63 11.374 -6.784 3.229 1.00 10.41 C ATOM 1001 O LYS A 63 12.087 -6.748 4.204 1.00 9.59 O ATOM 1002 CB LYS A 63 12.766 -7.224 1.204 1.00 13.73 C ATOM 1003 CG LYS A 63 13.963 -7.745 1.961 1.00 16.98 C ATOM 1004 CD LYS A 63 14.715 -8.836 1.120 1.00 20.19 C ATOM 1005 CE LYS A 63 15.793 -9.594 1.932 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.203 -10.165 3.188 1.00 25.97 N ATOM 0 H LYS A 63 13.257 -4.696 1.500 1.00 11.73 H new ATOM 0 HA LYS A 63 10.899 -6.080 1.297 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.172 -8.085 0.899 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.135 -6.753 0.293 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.641 -6.923 2.190 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.642 -8.169 2.913 1.00 16.98 H new ATOM 0 HD2 LYS A 63 13.990 -9.552 0.734 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.185 -8.362 0.258 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.217 -10.395 1.326 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.610 -8.918 2.182 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.830 -10.907 3.560 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.100 -9.411 3.897 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.270 -10.573 2.979 1.00 25.97 H new ATOM 1020 N GLU A 64 10.228 -7.472 3.189 1.00 10.04 N ATOM 1021 CA GLU A 64 9.679 -8.352 4.224 1.00 10.94 C ATOM 1022 C GLU A 64 9.132 -7.542 5.394 1.00 9.74 C ATOM 1023 O GLU A 64 8.620 -8.030 6.400 1.00 9.42 O ATOM 1024 CB GLU A 64 10.528 -9.634 4.552 1.00 18.31 C ATOM 1025 CG GLU A 64 10.884 -10.471 3.351 1.00 24.16 C ATOM 1026 CD GLU A 64 12.108 -11.264 3.538 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.240 -11.920 4.600 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.957 -11.334 2.593 1.00 31.72 O ATOM 0 H GLU A 64 9.617 -7.424 2.374 1.00 10.04 H new ATOM 0 HA GLU A 64 8.806 -8.849 3.801 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.447 -9.328 5.051 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.973 -10.252 5.258 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.055 -11.142 3.126 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.010 -9.819 2.487 1.00 24.16 H new ATOM 1035 N SER A 65 9.103 -6.207 5.206 1.00 6.85 N ATOM 1036 CA SER A 65 8.300 -5.231 5.916 1.00 6.90 C ATOM 1037 C SER A 65 6.803 -5.346 5.598 1.00 4.72 C ATOM 1038 O SER A 65 6.330 -5.734 4.533 1.00 3.91 O ATOM 1039 CB SER A 65 8.642 -3.813 5.772 1.00 7.28 C ATOM 1040 OG SER A 65 9.965 -3.648 6.323 1.00 10.56 O ATOM 0 H SER A 65 9.689 -5.766 4.498 1.00 6.85 H new ATOM 0 HA SER A 65 8.542 -5.513 6.940 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.619 -3.514 4.724 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.922 -3.186 6.298 1.00 7.28 H new ATOM 0 HG SER A 65 10.237 -2.710 6.246 1.00 10.56 H new ATOM 1046 N THR A 66 5.988 -4.884 6.576 1.00 4.48 N ATOM 1047 CA THR A 66 4.531 -5.024 6.558 1.00 3.80 C ATOM 1048 C THR A 66 3.876 -3.628 6.480 1.00 4.60 C ATOM 1049 O THR A 66 4.124 -2.730 7.305 1.00 5.33 O ATOM 1050 CB THR A 66 3.965 -5.806 7.755 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.526 -7.142 7.771 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.466 -6.017 7.630 1.00 3.40 C ATOM 0 H THR A 66 6.337 -4.400 7.403 1.00 4.48 H new ATOM 0 HA THR A 66 4.288 -5.612 5.673 1.00 3.80 H new ATOM 0 HB THR A 66 4.208 -5.227 8.646 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.166 -7.639 8.535 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.104 -6.573 8.495 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.965 -5.050 7.584 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.252 -6.579 6.721 1.00 3.40 H new ATOM 1060 N LEU A 67 3.016 -3.404 5.447 1.00 4.17 N ATOM 1061 CA LEU A 67 2.244 -2.213 5.309 1.00 3.85 C ATOM 1062 C LEU A 67 0.869 -2.545 5.752 1.00 3.80 C ATOM 1063 O LEU A 67 0.420 -3.683 5.824 1.00 5.54 O ATOM 1064 CB LEU A 67 2.130 -1.813 3.811 1.00 7.18 C ATOM 1065 CG LEU A 67 3.377 -1.179 3.172 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.609 -2.103 3.166 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.973 -0.680 1.761 1.00 11.66 C ATOM 0 H LEU A 67 2.864 -4.077 4.696 1.00 4.17 H new ATOM 0 HA LEU A 67 2.706 -1.407 5.880 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.869 -2.704 3.239 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.301 -1.113 3.707 1.00 7.18 H new ATOM 0 HG LEU A 67 3.708 -0.337 3.780 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.448 -1.587 2.700 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.870 -2.368 4.191 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.382 -3.008 2.603 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.835 -0.223 1.276 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.625 -1.522 1.163 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.174 0.056 1.850 1.00 11.66 H new ATOM 1079 N HIS A 68 0.060 -1.512 6.002 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.297 -1.732 6.379 1.00 4.17 C ATOM 1081 C HIS A 68 -2.151 -1.093 5.342 1.00 5.32 C ATOM 1082 O HIS A 68 -1.744 -0.201 4.572 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.526 -1.056 7.706 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.955 -1.680 8.853 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.403 -1.636 9.099 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.366 -2.838 9.432 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.732 -2.729 9.841 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.297 -3.480 10.117 1.00 16.30 N ATOM 0 H HIS A 68 0.338 -0.532 5.945 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.529 -2.794 6.462 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.135 -0.041 7.642 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.601 -0.974 7.864 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.374 -3.222 9.379 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.738 -2.950 10.166 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.328 -4.325 10.687 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.361 -1.585 5.221 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.331 -1.181 4.208 1.00 3.97 C ATOM 1098 C LEU A 69 -5.605 -0.856 4.930 1.00 5.07 C ATOM 1099 O LEU A 69 -6.092 -1.627 5.725 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.554 -2.314 3.151 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.843 -2.255 2.288 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -6.044 -0.987 1.470 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.994 -3.484 1.411 1.00 9.96 C ATOM 0 H LEU A 69 -3.719 -2.307 5.846 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.969 -0.314 3.655 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.698 -2.315 2.476 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.546 -3.269 3.677 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.639 -2.235 3.032 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.976 -1.060 0.909 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.089 -0.127 2.138 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.212 -0.865 0.777 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.909 -3.402 0.824 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.138 -3.560 0.740 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.044 -4.374 2.038 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.164 0.331 4.723 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.458 0.744 5.306 1.00 6.26 C ATOM 1117 C VAL A 70 -8.296 1.364 4.202 1.00 9.22 C ATOM 1118 O VAL A 70 -7.810 1.645 3.079 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.319 1.738 6.516 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.481 1.191 7.686 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.786 3.171 6.121 1.00 8.54 C ATOM 0 H VAL A 70 -5.735 1.050 4.140 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.939 -0.144 5.716 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.350 1.842 6.854 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.434 1.937 8.480 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.943 0.281 8.070 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.473 0.967 7.338 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.720 3.793 7.013 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.799 3.080 5.668 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.471 3.630 5.408 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.560 1.706 4.461 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.306 2.384 3.441 1.00 16.06 C ATOM 1133 C LEU A 71 -10.224 3.886 3.378 1.00 18.09 C ATOM 1134 O LEU A 71 -9.962 4.570 4.332 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.869 2.090 3.628 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.224 0.584 3.699 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.638 0.382 3.923 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.002 -0.140 2.345 1.00 19.57 C ATOM 0 H LEU A 71 -10.057 1.528 5.334 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.844 1.991 2.536 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.213 2.577 4.540 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.415 2.543 2.800 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.590 0.201 4.499 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.850 -0.686 3.967 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.928 0.849 4.864 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.204 0.831 3.106 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -12.265 -1.193 2.448 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.630 0.318 1.580 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.955 -0.055 2.054 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.500 4.406 2.157 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.555 5.775 1.814 1.00 25.83 C ATOM 1152 C ARG A 72 -11.969 5.896 1.316 1.00 27.74 C ATOM 1153 O ARG A 72 -12.308 5.296 0.268 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.519 6.144 0.710 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.480 7.634 0.403 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.277 8.013 -0.398 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.424 9.376 -0.986 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.551 9.953 -1.801 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.331 9.434 -2.060 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.869 11.149 -2.299 1.00 35.02 N ATOM 0 H ARG A 72 -10.698 3.804 1.358 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.311 6.448 2.636 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.528 5.818 1.026 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.758 5.597 -0.202 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.381 7.915 -0.142 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.485 8.196 1.337 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.391 7.982 0.236 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.124 7.285 -1.195 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.261 9.906 -0.742 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.045 8.559 -1.620 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -5.696 9.917 -2.695 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.756 11.586 -2.049 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -7.225 11.627 -2.930 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.807 6.648 1.997 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.205 6.751 1.650 1.00 30.76 C ATOM 1176 C LEU A 73 -14.581 8.033 1.005 1.00 32.18 C ATOM 1177 O LEU A 73 -13.772 8.882 0.965 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.957 6.695 2.983 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.734 5.461 3.861 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.554 5.571 5.166 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.086 4.090 3.263 1.00 29.11 C ATOM 0 H LEU A 73 -12.536 7.205 2.807 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.440 5.957 0.941 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.683 7.576 3.563 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.024 6.771 2.772 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.653 5.479 4.002 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.384 4.685 5.778 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.243 6.459 5.717 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.614 5.647 4.924 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.878 3.310 3.995 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.144 4.068 3.000 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.487 3.918 2.369 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.751 8.213 0.315 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.051 9.354 -0.535 1.00 35.33 C ATOM 1195 C ARG A 74 -15.913 10.713 0.153 1.00 36.22 C ATOM 1196 O ARG A 74 -16.229 10.881 1.307 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.428 9.148 -1.134 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.596 8.032 -2.171 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.768 8.144 -3.465 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.383 7.195 -4.465 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.941 7.002 -5.768 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.941 7.684 -6.281 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.650 6.144 -6.554 1.00 41.93 N ATOM 0 H ARG A 74 -16.514 7.537 0.353 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.298 9.393 -1.322 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.123 8.954 -0.317 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.735 10.085 -1.598 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.348 7.085 -1.692 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.649 7.983 -2.447 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.781 9.166 -3.844 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.725 7.886 -3.279 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.189 6.651 -4.159 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.459 8.385 -5.718 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.647 7.512 -7.242 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.472 5.671 -6.180 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.358 5.975 -7.517 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.400 11.732 -0.524 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.162 13.005 0.094 1.00 36.07 C ATOM 1219 C GLY A 75 -13.730 13.109 0.676 1.00 36.16 C ATOM 1220 O GLY A 75 -13.450 13.631 1.741 1.00 36.26 O ATOM 0 H GLY A 75 -15.143 11.688 -1.510 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.314 13.798 -0.639 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.889 13.163 0.890 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.851 12.475 -0.055 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.597 11.979 0.519 1.00 36.19 C ATOM 1226 C GLY A 76 -10.574 11.770 -0.604 1.00 36.20 C ATOM 1227 O GLY A 76 -10.644 10.769 -1.366 1.00 0.00 O ATOM 1228 OXT GLY A 76 -9.623 12.606 -0.663 1.00 0.00 O ATOM 0 H GLY A 76 -12.967 12.283 -1.050 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.212 12.690 1.250 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -11.771 11.042 1.047 1.00 36.19 H new TER 1232 GLY A 76