USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 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 22 THR OG1 : rot -33:sc= 0.119 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.575 K(o=0.69,f=-2.9!) USER MOD Set 2.1: A 7 THR OG1 : rot -41:sc= 1.2 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 171:sc= 0.998 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 111:sc= 0.91 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 176:sc= 2.48 (180deg=2.32) USER MOD Single : A 2 GLN :FLIP amide:sc= 0.691 F(o=-0.0065,f=0.69) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= 1.21 (180deg=0.598) 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 27 LYS NZ :NH3+ 178:sc= 1.7 (180deg=1.63) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -136:sc= 0.035 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.3!) USER MOD Single : A 41 GLN : amide:sc= 1.82 K(o=1.8,f=-1.8) 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=-0.043) USER MOD Single : A 55 THR OG1 : rot -41:sc= 1.04 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.821 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=-0.16) USER MOD Single : A 63 LYS NZ :NH3+ 163:sc= 1.22 (180deg=0.612) USER MOD Single : A 65 SER OG : rot 84:sc= 1.22 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) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.401 -7.229 -5.012 1.00 9.67 N ATOM 2 CA MET A 1 11.311 -7.682 -3.590 1.00 10.38 C ATOM 3 C MET A 1 9.935 -7.855 -3.087 1.00 9.62 C ATOM 4 O MET A 1 8.936 -7.427 -3.725 1.00 9.62 O ATOM 5 CB MET A 1 12.173 -6.638 -2.747 1.00 13.77 C ATOM 6 CG MET A 1 11.502 -5.291 -2.551 1.00 16.29 C ATOM 7 SD MET A 1 12.569 -4.058 -1.793 1.00 17.17 S ATOM 8 CE MET A 1 11.361 -2.809 -1.896 1.00 16.11 C ATOM 0 H1 MET A 1 12.397 -7.068 -5.263 1.00 9.67 H new ATOM 0 H2 MET A 1 11.001 -7.959 -5.635 1.00 9.67 H new ATOM 0 H3 MET A 1 10.867 -6.344 -5.129 1.00 9.67 H new ATOM 0 HA MET A 1 11.710 -8.692 -3.492 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.390 -7.069 -1.770 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.129 -6.485 -3.248 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.162 -4.920 -3.518 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.616 -5.423 -1.931 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.759 -1.883 -1.480 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.089 -2.651 -2.940 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.478 -3.110 -1.333 1.00 16.11 H new ATOM 20 N GLN A 2 9.817 -8.584 -1.960 1.00 9.27 N ATOM 21 CA GLN A 2 8.582 -9.010 -1.395 1.00 9.07 C ATOM 22 C GLN A 2 8.159 -7.970 -0.293 1.00 8.72 C ATOM 23 O GLN A 2 8.988 -7.665 0.570 1.00 8.22 O ATOM 24 CB GLN A 2 8.798 -10.422 -0.860 1.00 14.46 C ATOM 25 CG GLN A 2 7.562 -10.964 -0.133 1.00 17.01 C ATOM 26 CD GLN A 2 7.510 -12.481 0.077 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.463 -13.276 -0.992 1.00 21.89 O flip ATOM 28 NE2 GLN A 2 7.551 -12.987 1.229 1.00 19.49 N flip ATOM 0 H GLN A 2 10.627 -8.889 -1.420 1.00 9.27 H new ATOM 0 HA GLN A 2 7.766 -9.048 -2.116 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.051 -11.086 -1.686 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.648 -10.424 -0.178 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.499 -10.481 0.842 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.676 -10.666 -0.694 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.587 -12.383 2.050 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.548 -14.001 1.341 1.00 19.49 H new ATOM 37 N ILE A 3 6.960 -7.459 -0.218 1.00 5.87 N ATOM 38 CA ILE A 3 6.399 -6.795 0.911 1.00 5.07 C ATOM 39 C ILE A 3 5.076 -7.489 1.391 1.00 4.01 C ATOM 40 O ILE A 3 4.360 -8.171 0.644 1.00 4.61 O ATOM 41 CB ILE A 3 6.190 -5.221 0.762 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.315 -4.941 -0.480 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.587 -4.404 0.632 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.726 -3.463 -0.488 1.00 10.83 C ATOM 0 H ILE A 3 6.310 -7.503 -1.003 1.00 5.87 H new ATOM 0 HA ILE A 3 7.167 -6.899 1.678 1.00 5.07 H new ATOM 0 HB ILE A 3 5.701 -4.873 1.672 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.908 -5.098 -1.381 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.493 -5.657 -0.511 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.378 -3.339 0.534 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.192 -4.574 1.522 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.130 -4.750 -0.247 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.119 -3.318 -1.382 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.109 -3.312 0.398 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.546 -2.745 -0.486 1.00 10.83 H new ATOM 56 N PHE A 4 4.747 -7.317 2.713 1.00 4.55 N ATOM 57 CA PHE A 4 3.546 -7.850 3.346 1.00 4.68 C ATOM 58 C PHE A 4 2.532 -6.795 3.811 1.00 5.30 C ATOM 59 O PHE A 4 2.796 -6.009 4.677 1.00 5.58 O ATOM 60 CB PHE A 4 3.748 -8.754 4.623 1.00 4.83 C ATOM 61 CG PHE A 4 4.724 -9.860 4.330 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.283 -11.016 3.636 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.030 -9.890 4.896 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.139 -12.135 3.544 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.864 -10.964 4.712 1.00 10.61 C ATOM 66 CZ PHE A 4 6.442 -12.094 4.011 1.00 8.90 C ATOM 0 H PHE A 4 5.336 -6.791 3.358 1.00 4.55 H new ATOM 0 HA PHE A 4 3.186 -8.444 2.506 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.113 -8.148 5.452 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.792 -9.176 4.933 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.303 -11.040 3.183 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.371 -9.050 5.482 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.768 -13.046 3.098 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.865 -10.934 5.117 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.117 -12.919 3.836 1.00 8.90 H new ATOM 76 N VAL A 5 1.331 -6.852 3.246 1.00 4.44 N ATOM 77 CA VAL A 5 0.305 -5.858 3.558 1.00 3.87 C ATOM 78 C VAL A 5 -0.782 -6.520 4.397 1.00 4.93 C ATOM 79 O VAL A 5 -1.499 -7.453 3.957 1.00 6.84 O ATOM 80 CB VAL A 5 -0.301 -5.173 2.342 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.180 -3.997 2.755 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.778 -4.674 1.392 1.00 9.13 C ATOM 0 H VAL A 5 1.044 -7.566 2.577 1.00 4.44 H new ATOM 0 HA VAL A 5 0.797 -5.060 4.114 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.911 -5.918 1.830 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.600 -3.527 1.866 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.989 -4.354 3.393 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.581 -3.269 3.302 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.312 -4.190 0.534 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.416 -3.958 1.910 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.380 -5.516 1.051 1.00 9.13 H new ATOM 92 N LYS A 6 -0.864 -6.040 5.679 1.00 6.04 N ATOM 93 CA LYS A 6 -1.985 -6.279 6.577 1.00 6.12 C ATOM 94 C LYS A 6 -3.349 -5.613 6.215 1.00 6.57 C ATOM 95 O LYS A 6 -3.471 -4.603 5.489 1.00 5.76 O ATOM 96 CB LYS A 6 -1.640 -5.881 8.061 1.00 7.45 C ATOM 97 CG LYS A 6 -0.473 -6.717 8.691 1.00 11.12 C ATOM 98 CD LYS A 6 -0.887 -8.172 8.790 1.00 14.54 C ATOM 99 CE LYS A 6 0.110 -9.119 9.397 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.356 -10.511 9.533 1.00 20.55 N ATOM 0 H LYS A 6 -0.129 -5.471 6.099 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.131 -7.353 6.458 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.373 -4.825 8.090 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.532 -6.002 8.675 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.425 -6.625 8.080 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.227 -6.330 9.680 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.806 -8.225 9.374 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.126 -8.527 7.787 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.013 -9.112 8.787 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.388 -8.747 10.383 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.440 -11.118 9.815 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.101 -10.559 10.257 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.736 -10.840 8.623 1.00 20.55 H new ATOM 114 N THR A 7 -4.428 -6.203 6.714 1.00 7.41 N ATOM 115 CA THR A 7 -5.732 -5.841 6.290 1.00 7.48 C ATOM 116 C THR A 7 -6.663 -6.196 7.474 1.00 8.75 C ATOM 117 O THR A 7 -6.384 -7.027 8.279 1.00 8.58 O ATOM 118 CB THR A 7 -6.349 -6.578 4.982 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.570 -7.983 5.109 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.389 -6.439 3.806 1.00 9.17 C ATOM 0 H THR A 7 -4.402 -6.939 7.419 1.00 7.41 H new ATOM 0 HA THR A 7 -5.662 -4.792 6.001 1.00 7.48 H new ATOM 0 HB THR A 7 -7.311 -6.084 4.843 1.00 9.61 H new ATOM 0 HG1 THR A 7 -5.816 -8.391 5.584 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.810 -6.936 2.932 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.236 -5.383 3.584 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.434 -6.899 4.060 1.00 9.17 H new ATOM 128 N LEU A 8 -7.818 -5.543 7.562 1.00 9.84 N ATOM 129 CA LEU A 8 -8.843 -5.544 8.650 1.00 14.15 C ATOM 130 C LEU A 8 -9.410 -6.947 9.003 1.00 17.37 C ATOM 131 O LEU A 8 -9.635 -7.278 10.171 1.00 17.01 O ATOM 132 CB LEU A 8 -10.110 -4.748 8.217 1.00 16.63 C ATOM 133 CG LEU A 8 -11.307 -4.593 9.147 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.857 -4.138 10.568 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.369 -3.630 8.492 1.00 18.59 C ATOM 0 H LEU A 8 -8.108 -4.929 6.801 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.307 -5.118 9.498 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.779 -3.743 7.956 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.478 -5.211 7.301 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.790 -5.560 9.285 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.731 -4.035 11.211 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.181 -4.881 10.991 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.344 -3.179 10.497 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -13.223 -3.522 9.160 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.917 -2.653 8.320 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.702 -4.048 7.542 1.00 18.59 H new ATOM 147 N THR A 9 -9.588 -7.784 8.039 1.00 18.33 N ATOM 148 CA THR A 9 -10.239 -9.085 8.075 1.00 19.24 C ATOM 149 C THR A 9 -9.311 -10.200 8.553 1.00 19.48 C ATOM 150 O THR A 9 -9.704 -11.330 8.733 1.00 23.14 O ATOM 151 CB THR A 9 -10.890 -9.447 6.710 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.925 -9.786 5.723 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.642 -8.281 6.168 1.00 19.70 C ATOM 0 H THR A 9 -9.252 -7.568 7.100 1.00 18.33 H new ATOM 0 HA THR A 9 -11.036 -8.999 8.814 1.00 19.24 H new ATOM 0 HB THR A 9 -11.540 -10.299 6.908 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.380 -10.008 4.884 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.092 -8.550 5.212 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.425 -7.995 6.870 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.960 -7.443 6.025 1.00 19.70 H new ATOM 161 N GLY A 10 -8.025 -9.836 8.842 1.00 19.43 N ATOM 162 CA GLY A 10 -6.916 -10.685 9.299 1.00 18.74 C ATOM 163 C GLY A 10 -6.189 -11.314 8.242 1.00 17.62 C ATOM 164 O GLY A 10 -5.244 -12.017 8.530 1.00 19.74 O ATOM 0 H GLY A 10 -7.730 -8.864 8.749 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.228 -10.079 9.888 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.311 -11.455 9.962 1.00 18.74 H new ATOM 168 N LYS A 11 -6.629 -11.110 6.971 1.00 13.56 N ATOM 169 CA LYS A 11 -5.953 -11.578 5.778 1.00 11.91 C ATOM 170 C LYS A 11 -4.652 -10.777 5.603 1.00 10.18 C ATOM 171 O LYS A 11 -4.605 -9.554 5.935 1.00 9.10 O ATOM 172 CB LYS A 11 -6.885 -11.409 4.596 1.00 13.43 C ATOM 173 CG LYS A 11 -6.419 -12.089 3.326 1.00 16.69 C ATOM 174 CD LYS A 11 -7.437 -12.014 2.186 1.00 17.92 C ATOM 175 CE LYS A 11 -7.486 -10.586 1.560 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.584 -10.450 0.687 1.00 21.93 N ATOM 0 H LYS A 11 -7.488 -10.600 6.766 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.692 -12.634 5.856 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.866 -11.801 4.864 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.011 -10.345 4.398 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.485 -11.631 3.000 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.203 -13.135 3.542 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.178 -12.742 1.417 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.425 -12.283 2.560 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.554 -9.841 2.353 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.561 -10.392 1.018 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.787 -9.441 0.539 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.359 -10.896 -0.225 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.417 -10.913 1.103 1.00 21.93 H new ATOM 190 N THR A 12 -3.536 -11.350 5.041 1.00 9.63 N ATOM 191 CA THR A 12 -2.321 -10.646 4.702 1.00 9.85 C ATOM 192 C THR A 12 -2.053 -10.837 3.197 1.00 11.66 C ATOM 193 O THR A 12 -2.249 -11.972 2.743 1.00 12.33 O ATOM 194 CB THR A 12 -1.087 -11.227 5.524 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.231 -11.074 6.875 1.00 10.91 O ATOM 196 CG2 THR A 12 0.265 -10.499 5.063 1.00 9.63 C ATOM 0 H THR A 12 -3.490 -12.344 4.819 1.00 9.63 H new ATOM 0 HA THR A 12 -2.438 -9.590 4.947 1.00 9.85 H new ATOM 0 HB THR A 12 -1.045 -12.295 5.312 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.366 -11.951 7.291 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.106 -10.901 5.629 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.427 -10.673 3.999 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.182 -9.428 5.247 1.00 9.63 H new ATOM 204 N ILE A 13 -1.792 -9.743 2.429 1.00 10.42 N ATOM 205 CA ILE A 13 -1.416 -9.694 1.031 1.00 11.84 C ATOM 206 C ILE A 13 0.087 -9.693 0.876 1.00 10.55 C ATOM 207 O ILE A 13 0.838 -9.002 1.536 1.00 11.92 O ATOM 208 CB ILE A 13 -1.942 -8.379 0.324 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.464 -8.074 0.710 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.650 -8.436 -1.174 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.926 -6.742 0.092 1.00 16.46 C ATOM 0 H ILE A 13 -1.851 -8.806 2.828 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.862 -10.576 0.571 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.395 -7.514 0.698 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.103 -8.884 0.359 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.568 -8.033 1.794 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.016 -7.527 -1.651 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.575 -8.521 -1.332 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.151 -9.301 -1.610 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.964 -6.554 0.367 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.299 -5.931 0.464 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.842 -6.796 -0.993 1.00 16.46 H new ATOM 223 N THR A 14 0.563 -10.554 0.020 1.00 9.39 N ATOM 224 CA THR A 14 2.002 -10.679 -0.146 1.00 9.63 C ATOM 225 C THR A 14 2.212 -10.089 -1.528 1.00 11.20 C ATOM 226 O THR A 14 1.576 -10.521 -2.519 1.00 11.63 O ATOM 227 CB THR A 14 2.555 -12.108 -0.184 1.00 10.38 C ATOM 228 OG1 THR A 14 2.200 -12.854 0.945 1.00 16.30 O ATOM 229 CG2 THR A 14 4.085 -12.087 -0.236 1.00 11.66 C ATOM 0 H THR A 14 -0.000 -11.171 -0.565 1.00 9.39 H new ATOM 0 HA THR A 14 2.506 -10.209 0.698 1.00 9.63 H new ATOM 0 HB THR A 14 2.126 -12.568 -1.074 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.575 -13.757 0.872 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.462 -13.109 -0.263 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.411 -11.556 -1.130 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.472 -11.580 0.648 1.00 11.66 H new ATOM 237 N LEU A 15 3.072 -9.063 -1.625 1.00 8.29 N ATOM 238 CA LEU A 15 3.189 -8.356 -2.862 1.00 9.03 C ATOM 239 C LEU A 15 4.625 -8.342 -3.333 1.00 8.59 C ATOM 240 O LEU A 15 5.577 -8.488 -2.525 1.00 7.79 O ATOM 241 CB LEU A 15 2.769 -6.836 -2.737 1.00 11.08 C ATOM 242 CG LEU A 15 1.312 -6.644 -2.651 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.043 -5.129 -2.428 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.536 -7.036 -3.899 1.00 15.27 C ATOM 0 H LEU A 15 3.672 -8.728 -0.871 1.00 8.29 H new ATOM 0 HA LEU A 15 2.529 -8.877 -3.555 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.239 -6.407 -1.852 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.151 -6.288 -3.598 1.00 11.08 H new ATOM 0 HG LEU A 15 0.974 -7.290 -1.841 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.031 -4.956 -2.360 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.521 -4.807 -1.503 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.450 -4.560 -3.264 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.527 -6.858 -3.737 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.879 -6.439 -4.744 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.699 -8.093 -4.112 1.00 15.27 H new ATOM 256 N GLU A 16 4.798 -8.122 -4.664 1.00 11.04 N ATOM 257 CA GLU A 16 6.151 -8.078 -5.263 1.00 11.50 C ATOM 258 C GLU A 16 6.403 -6.736 -5.903 1.00 10.13 C ATOM 259 O GLU A 16 5.737 -6.402 -6.907 1.00 9.83 O ATOM 260 CB GLU A 16 6.249 -9.214 -6.320 1.00 17.22 C ATOM 261 CG GLU A 16 7.590 -9.391 -7.101 1.00 23.33 C ATOM 262 CD GLU A 16 8.777 -9.621 -6.136 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.737 -10.501 -5.271 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.803 -8.900 -6.303 1.00 28.90 O ATOM 0 H GLU A 16 4.035 -7.976 -5.325 1.00 11.04 H new ATOM 0 HA GLU A 16 6.906 -8.221 -4.490 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.032 -10.156 -5.816 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.457 -9.055 -7.052 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.506 -10.235 -7.785 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.779 -8.506 -7.709 1.00 23.33 H new ATOM 271 N VAL A 17 7.354 -5.958 -5.419 1.00 8.99 N ATOM 272 CA VAL A 17 7.519 -4.518 -5.661 1.00 8.85 C ATOM 273 C VAL A 17 8.996 -4.159 -5.766 1.00 8.04 C ATOM 274 O VAL A 17 9.838 -4.993 -5.549 1.00 8.99 O ATOM 275 CB VAL A 17 6.951 -3.656 -4.519 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.509 -4.049 -4.197 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.764 -3.690 -3.186 1.00 10.54 C ATOM 0 H VAL A 17 8.082 -6.328 -4.808 1.00 8.99 H new ATOM 0 HA VAL A 17 6.980 -4.314 -6.586 1.00 8.85 H new ATOM 0 HB VAL A 17 7.016 -2.640 -4.909 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.134 -3.424 -3.387 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.888 -3.909 -5.081 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.476 -5.095 -3.893 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.280 -3.050 -2.448 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.804 -4.712 -2.810 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.777 -3.331 -3.368 1.00 10.54 H new ATOM 287 N GLU A 18 9.331 -2.861 -6.074 1.00 7.29 N ATOM 288 CA GLU A 18 10.721 -2.462 -6.084 1.00 7.08 C ATOM 289 C GLU A 18 10.881 -1.043 -5.540 1.00 6.45 C ATOM 290 O GLU A 18 9.845 -0.332 -5.528 1.00 5.28 O ATOM 291 CB GLU A 18 11.137 -2.516 -7.567 1.00 10.28 C ATOM 292 CG GLU A 18 10.946 -3.865 -8.282 1.00 12.65 C ATOM 293 CD GLU A 18 11.273 -3.813 -9.807 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.738 -2.934 -10.552 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.247 -4.531 -10.225 1.00 14.33 O ATOM 0 H GLU A 18 8.664 -2.125 -6.305 1.00 7.29 H new ATOM 0 HA GLU A 18 11.335 -3.108 -5.457 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.570 -1.759 -8.109 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.189 -2.238 -7.637 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.582 -4.612 -7.807 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.915 -4.194 -8.151 1.00 12.65 H new ATOM 302 N PRO A 19 12.028 -0.614 -5.012 1.00 7.24 N ATOM 303 CA PRO A 19 12.239 0.753 -4.411 1.00 7.07 C ATOM 304 C PRO A 19 11.567 1.974 -5.053 1.00 6.65 C ATOM 305 O PRO A 19 11.124 2.897 -4.330 1.00 6.37 O ATOM 306 CB PRO A 19 13.770 0.821 -4.274 1.00 7.61 C ATOM 307 CG PRO A 19 14.189 -0.633 -4.060 1.00 8.16 C ATOM 308 CD PRO A 19 13.313 -1.301 -5.126 1.00 7.49 C ATOM 0 HA PRO A 19 11.699 0.839 -3.468 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.232 1.242 -5.167 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.068 1.450 -3.435 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.254 -0.793 -4.231 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.971 -0.989 -3.053 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.740 -1.186 -6.122 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.211 -2.371 -4.945 1.00 7.49 H new ATOM 316 N SER A 20 11.571 2.059 -6.408 1.00 6.80 N ATOM 317 CA SER A 20 11.135 3.274 -7.131 1.00 6.28 C ATOM 318 C SER A 20 9.726 3.003 -7.711 1.00 8.45 C ATOM 319 O SER A 20 9.154 3.781 -8.451 1.00 7.26 O ATOM 320 CB SER A 20 12.116 3.587 -8.295 1.00 8.57 C ATOM 321 OG SER A 20 13.431 3.813 -7.774 1.00 11.13 O ATOM 0 H SER A 20 11.872 1.299 -7.018 1.00 6.80 H new ATOM 0 HA SER A 20 11.118 4.125 -6.451 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.133 2.757 -9.002 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.776 4.466 -8.843 1.00 8.57 H new ATOM 0 HG SER A 20 14.046 4.008 -8.512 1.00 11.13 H new ATOM 327 N ASP A 21 9.079 1.891 -7.275 1.00 7.50 N ATOM 328 CA ASP A 21 7.623 1.927 -7.457 1.00 7.70 C ATOM 329 C ASP A 21 6.869 2.922 -6.585 1.00 7.08 C ATOM 330 O ASP A 21 7.200 3.123 -5.407 1.00 8.11 O ATOM 331 CB ASP A 21 6.987 0.585 -7.251 1.00 11.00 C ATOM 332 CG ASP A 21 7.381 -0.540 -8.211 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.658 -0.166 -9.396 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.356 -1.754 -7.905 1.00 18.03 O ATOM 0 H ASP A 21 9.486 1.059 -6.848 1.00 7.50 H new ATOM 0 HA ASP A 21 7.533 2.257 -8.492 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.215 0.257 -6.237 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.906 0.713 -7.309 1.00 11.00 H new ATOM 339 N THR A 22 5.885 3.726 -7.183 1.00 5.37 N ATOM 340 CA THR A 22 5.105 4.678 -6.472 1.00 6.01 C ATOM 341 C THR A 22 3.952 3.997 -5.723 1.00 8.01 C ATOM 342 O THR A 22 3.510 2.934 -6.117 1.00 8.11 O ATOM 343 CB THR A 22 4.491 5.823 -7.278 1.00 8.92 C ATOM 344 OG1 THR A 22 3.862 5.449 -8.496 1.00 10.22 O ATOM 345 CG2 THR A 22 5.724 6.565 -7.780 1.00 9.65 C ATOM 0 H THR A 22 5.662 3.680 -8.177 1.00 5.37 H new ATOM 0 HA THR A 22 5.847 5.126 -5.810 1.00 6.01 H new ATOM 0 HB THR A 22 3.757 6.325 -6.648 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.331 4.681 -8.884 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.414 7.420 -8.380 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.311 6.912 -6.930 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.329 5.894 -8.389 1.00 9.65 H new ATOM 353 N ILE A 23 3.436 4.660 -4.669 1.00 8.32 N ATOM 354 CA ILE A 23 2.241 4.137 -3.958 1.00 9.92 C ATOM 355 C ILE A 23 1.014 3.997 -4.900 1.00 10.01 C ATOM 356 O ILE A 23 0.239 2.997 -4.765 1.00 8.71 O ATOM 357 CB ILE A 23 1.849 5.002 -2.792 1.00 10.78 C ATOM 358 CG1 ILE A 23 2.999 5.157 -1.829 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.634 4.436 -2.019 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.610 3.846 -1.281 1.00 12.30 C ATOM 0 H ILE A 23 3.810 5.532 -4.296 1.00 8.32 H new ATOM 0 HA ILE A 23 2.531 3.152 -3.593 1.00 9.92 H new ATOM 0 HB ILE A 23 1.574 5.970 -3.211 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.788 5.722 -2.325 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.660 5.757 -0.984 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.392 5.097 -1.187 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.223 4.366 -2.689 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.876 3.445 -1.636 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.427 4.082 -0.600 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.844 3.283 -0.747 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.989 3.247 -2.109 1.00 12.30 H new ATOM 372 N GLU A 24 0.860 4.852 -5.904 1.00 9.54 N ATOM 373 CA GLU A 24 -0.135 4.703 -6.986 1.00 11.81 C ATOM 374 C GLU A 24 0.108 3.411 -7.773 1.00 11.14 C ATOM 375 O GLU A 24 -0.863 2.700 -8.014 1.00 10.62 O ATOM 376 CB GLU A 24 -0.074 5.911 -7.951 1.00 19.24 C ATOM 377 CG GLU A 24 -0.792 5.847 -9.323 1.00 27.76 C ATOM 378 CD GLU A 24 -0.826 7.078 -10.131 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.011 8.027 -9.901 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.872 7.183 -10.873 1.00 34.80 O ATOM 0 H GLU A 24 1.432 5.691 -6.001 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.123 4.660 -6.527 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.474 6.773 -7.416 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.979 6.117 -8.146 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.314 5.068 -9.917 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.820 5.530 -9.150 1.00 27.76 H new ATOM 387 N ASN A 25 1.370 2.954 -8.045 1.00 9.43 N ATOM 388 CA ASN A 25 1.574 1.678 -8.583 1.00 10.96 C ATOM 389 C ASN A 25 1.162 0.537 -7.601 1.00 9.68 C ATOM 390 O ASN A 25 0.476 -0.432 -7.898 1.00 9.33 O ATOM 391 CB ASN A 25 3.015 1.437 -8.925 1.00 16.78 C ATOM 392 CG ASN A 25 3.553 2.403 -9.981 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.673 2.898 -9.859 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.846 2.657 -11.100 1.00 24.70 N ATOM 0 H ASN A 25 2.223 3.489 -7.882 1.00 9.43 H new ATOM 0 HA ASN A 25 0.949 1.655 -9.475 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.616 1.526 -8.020 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.130 0.415 -9.285 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.241 3.251 -11.829 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.916 2.255 -11.218 1.00 24.70 H new ATOM 401 N VAL A 26 1.555 0.643 -6.256 1.00 6.52 N ATOM 402 CA VAL A 26 1.200 -0.453 -5.305 1.00 5.53 C ATOM 403 C VAL A 26 -0.308 -0.564 -5.059 1.00 4.42 C ATOM 404 O VAL A 26 -0.779 -1.680 -4.741 1.00 3.40 O ATOM 405 CB VAL A 26 1.927 -0.317 -3.972 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.788 -1.510 -3.069 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.434 -0.222 -4.322 1.00 8.12 C ATOM 0 H VAL A 26 2.076 1.423 -5.855 1.00 6.52 H new ATOM 0 HA VAL A 26 1.530 -1.371 -5.792 1.00 5.53 H new ATOM 0 HB VAL A 26 1.506 0.542 -3.450 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.335 -1.331 -2.143 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.734 -1.674 -2.843 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.194 -2.391 -3.565 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.015 -0.122 -3.405 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.742 -1.124 -4.851 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.606 0.647 -4.957 1.00 8.12 H new ATOM 417 N LYS A 27 -1.030 0.529 -5.206 1.00 2.64 N ATOM 418 CA LYS A 27 -2.488 0.432 -5.124 1.00 4.14 C ATOM 419 C LYS A 27 -3.144 -0.333 -6.246 1.00 5.58 C ATOM 420 O LYS A 27 -4.127 -1.008 -6.086 1.00 4.11 O ATOM 421 CB LYS A 27 -3.169 1.793 -5.156 1.00 3.97 C ATOM 422 CG LYS A 27 -2.999 2.661 -3.867 1.00 7.45 C ATOM 423 CD LYS A 27 -3.466 4.099 -3.916 1.00 9.02 C ATOM 424 CE LYS A 27 -3.877 4.566 -2.444 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.638 5.796 -2.557 1.00 15.47 N ATOM 0 H LYS A 27 -0.658 1.463 -5.376 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.619 -0.091 -4.177 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.780 2.355 -6.005 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.234 1.643 -5.334 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.532 2.164 -3.056 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.942 2.661 -3.601 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.674 4.738 -4.306 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.316 4.196 -4.592 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -4.470 3.795 -1.952 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.988 4.723 -1.833 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.946 6.102 -1.612 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.043 6.535 -2.983 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.472 5.634 -3.157 1.00 15.47 H new ATOM 439 N ALA A 28 -2.570 -0.270 -7.442 1.00 6.61 N ATOM 440 CA ALA A 28 -2.920 -1.040 -8.604 1.00 7.74 C ATOM 441 C ALA A 28 -2.625 -2.597 -8.369 1.00 9.17 C ATOM 442 O ALA A 28 -3.363 -3.480 -8.790 1.00 11.45 O ATOM 443 CB ALA A 28 -2.134 -0.565 -9.781 1.00 7.68 C ATOM 0 H ALA A 28 -1.796 0.368 -7.626 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.986 -0.908 -8.790 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.403 -1.152 -10.659 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.355 0.486 -9.966 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.069 -0.682 -9.579 1.00 7.68 H new ATOM 449 N LYS A 29 -1.495 -2.938 -7.731 1.00 8.96 N ATOM 450 CA LYS A 29 -1.066 -4.282 -7.336 1.00 7.90 C ATOM 451 C LYS A 29 -2.057 -4.836 -6.262 1.00 6.92 C ATOM 452 O LYS A 29 -2.531 -5.942 -6.331 1.00 6.87 O ATOM 453 CB LYS A 29 0.406 -4.230 -6.831 1.00 10.28 C ATOM 454 CG LYS A 29 1.341 -3.733 -7.953 1.00 14.94 C ATOM 455 CD LYS A 29 2.821 -3.780 -7.662 1.00 19.69 C ATOM 456 CE LYS A 29 3.722 -2.920 -8.566 1.00 22.63 C ATOM 457 NZ LYS A 29 3.838 -3.548 -9.844 1.00 24.98 N ATOM 0 H LYS A 29 -0.812 -2.231 -7.460 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.087 -4.965 -8.185 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.478 -3.568 -5.968 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.719 -5.220 -6.500 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.149 -4.328 -8.846 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.072 -2.704 -8.191 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.976 -3.469 -6.629 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.151 -4.816 -7.736 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.301 -1.921 -8.675 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.707 -2.803 -8.114 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.446 -2.972 -10.460 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.257 -4.493 -9.730 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.895 -3.637 -10.274 1.00 24.98 H new ATOM 471 N ILE A 30 -2.518 -4.041 -5.336 1.00 4.57 N ATOM 472 CA ILE A 30 -3.527 -4.414 -4.308 1.00 5.58 C ATOM 473 C ILE A 30 -4.870 -4.549 -4.979 1.00 7.26 C ATOM 474 O ILE A 30 -5.643 -5.461 -4.745 1.00 9.46 O ATOM 475 CB ILE A 30 -3.647 -3.407 -3.174 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.376 -3.520 -2.302 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.941 -3.511 -2.280 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.038 -2.334 -1.348 1.00 2.00 C ATOM 0 H ILE A 30 -2.207 -3.073 -5.249 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.195 -5.352 -3.863 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.745 -2.429 -3.645 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.465 -4.422 -1.696 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.526 -3.666 -2.968 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.912 -2.742 -1.508 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.825 -3.368 -2.901 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.982 -4.495 -1.812 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.121 -2.556 -0.802 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.901 -1.424 -1.933 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.855 -2.191 -0.641 1.00 2.00 H new ATOM 490 N GLN A 31 -5.255 -3.672 -5.962 1.00 7.06 N ATOM 491 CA GLN A 31 -6.456 -3.860 -6.803 1.00 8.67 C ATOM 492 C GLN A 31 -6.497 -5.209 -7.556 1.00 10.90 C ATOM 493 O GLN A 31 -7.492 -5.877 -7.659 1.00 9.63 O ATOM 494 CB GLN A 31 -6.607 -2.717 -7.819 1.00 9.12 C ATOM 495 CG GLN A 31 -7.860 -2.855 -8.739 1.00 10.76 C ATOM 496 CD GLN A 31 -8.092 -1.650 -9.669 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.186 -1.198 -10.357 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.298 -1.124 -9.789 1.00 14.76 N ATOM 0 H GLN A 31 -4.734 -2.823 -6.182 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.290 -3.858 -6.101 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.665 -1.771 -7.281 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.713 -2.676 -8.442 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.755 -3.754 -9.346 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.743 -2.994 -8.115 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.069 -1.483 -9.227 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.458 -0.359 -10.444 1.00 14.76 H new ATOM 507 N ASP A 32 -5.405 -5.579 -8.190 1.00 10.93 N ATOM 508 CA ASP A 32 -5.271 -6.899 -8.779 1.00 14.01 C ATOM 509 C ASP A 32 -5.381 -8.003 -7.758 1.00 14.04 C ATOM 510 O ASP A 32 -6.039 -9.026 -7.973 1.00 13.39 O ATOM 511 CB ASP A 32 -3.929 -6.874 -9.578 1.00 18.01 C ATOM 512 CG ASP A 32 -3.838 -8.113 -10.475 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.855 -8.236 -11.265 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.841 -8.806 -10.518 1.00 26.29 O ATOM 0 H ASP A 32 -4.589 -4.980 -8.313 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.094 -7.128 -9.456 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.872 -5.970 -10.184 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.085 -6.849 -8.889 1.00 18.01 H new ATOM 519 N LYS A 33 -4.876 -7.802 -6.529 1.00 14.22 N ATOM 520 CA LYS A 33 -5.090 -8.821 -5.523 1.00 14.00 C ATOM 521 C LYS A 33 -6.548 -8.997 -5.069 1.00 12.37 C ATOM 522 O LYS A 33 -7.090 -10.119 -4.970 1.00 12.17 O ATOM 523 CB LYS A 33 -4.147 -8.613 -4.350 1.00 18.62 C ATOM 524 CG LYS A 33 -2.672 -8.930 -4.640 1.00 24.00 C ATOM 525 CD LYS A 33 -2.329 -10.445 -4.566 1.00 27.61 C ATOM 526 CE LYS A 33 -0.788 -10.777 -4.553 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.543 -12.132 -4.130 1.00 30.06 N ATOM 0 H LYS A 33 -4.345 -6.984 -6.231 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.855 -9.768 -6.009 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.223 -7.576 -4.022 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.481 -9.236 -3.520 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.418 -8.558 -5.633 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.047 -8.390 -3.928 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.783 -10.862 -3.667 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.787 -10.948 -5.417 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.374 -10.625 -5.550 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.272 -10.087 -3.885 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.249 -12.148 -3.456 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.395 -12.512 -3.671 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.306 -12.716 -4.957 1.00 30.06 H new ATOM 541 N GLU A 34 -7.189 -7.870 -4.733 1.00 10.11 N ATOM 542 CA GLU A 34 -8.434 -7.700 -3.971 1.00 10.07 C ATOM 543 C GLU A 34 -9.692 -7.358 -4.800 1.00 9.32 C ATOM 544 O GLU A 34 -10.836 -7.701 -4.410 1.00 11.61 O ATOM 545 CB GLU A 34 -8.293 -6.628 -2.905 1.00 14.77 C ATOM 546 CG GLU A 34 -7.122 -6.838 -1.996 1.00 18.75 C ATOM 547 CD GLU A 34 -7.391 -7.998 -1.040 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.429 -7.893 -0.286 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.709 -9.045 -1.157 1.00 25.19 O ATOM 0 H GLU A 34 -6.812 -6.965 -5.016 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.587 -8.690 -3.541 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.197 -5.656 -3.389 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.205 -6.598 -2.308 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.228 -7.044 -2.585 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.927 -5.928 -1.428 1.00 18.75 H new ATOM 556 N GLY A 35 -9.484 -6.626 -5.917 1.00 7.22 N ATOM 557 CA GLY A 35 -10.579 -5.970 -6.566 1.00 6.29 C ATOM 558 C GLY A 35 -10.916 -4.593 -6.020 1.00 6.93 C ATOM 559 O GLY A 35 -11.865 -3.982 -6.524 1.00 7.41 O ATOM 0 H GLY A 35 -8.576 -6.492 -6.361 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.350 -5.878 -7.628 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.463 -6.603 -6.484 1.00 6.29 H new ATOM 563 N ILE A 36 -10.184 -4.035 -5.060 1.00 5.86 N ATOM 564 CA ILE A 36 -10.580 -2.769 -4.377 1.00 6.07 C ATOM 565 C ILE A 36 -10.035 -1.541 -5.123 1.00 6.36 C ATOM 566 O ILE A 36 -8.826 -1.537 -5.347 1.00 6.18 O ATOM 567 CB ILE A 36 -10.227 -2.826 -2.905 1.00 7.47 C ATOM 568 CG1 ILE A 36 -11.005 -3.951 -2.221 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.564 -1.474 -2.264 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.593 -4.168 -0.769 1.00 9.49 C ATOM 0 H ILE A 36 -9.305 -4.429 -4.723 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.664 -2.658 -4.413 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.163 -3.029 -2.787 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -12.070 -3.723 -2.260 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.857 -4.877 -2.777 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.314 -1.502 -1.203 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.989 -0.687 -2.752 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.629 -1.271 -2.381 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -11.182 -4.979 -0.341 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.535 -4.426 -0.726 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.767 -3.254 -0.201 1.00 9.49 H new ATOM 582 N PRO A 37 -10.862 -0.536 -5.397 1.00 8.65 N ATOM 583 CA PRO A 37 -10.455 0.706 -6.119 1.00 9.18 C ATOM 584 C PRO A 37 -9.272 1.548 -5.627 1.00 9.85 C ATOM 585 O PRO A 37 -9.404 1.922 -4.462 1.00 8.51 O ATOM 586 CB PRO A 37 -11.680 1.609 -6.131 1.00 11.42 C ATOM 587 CG PRO A 37 -12.775 0.590 -6.205 1.00 9.27 C ATOM 588 CD PRO A 37 -12.373 -0.584 -5.325 1.00 8.33 C ATOM 0 HA PRO A 37 -10.088 0.333 -7.075 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.748 2.226 -5.235 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.687 2.286 -6.985 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.719 1.017 -5.866 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.925 0.263 -7.234 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.736 -0.470 -4.303 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.769 -1.528 -5.700 1.00 8.33 H new ATOM 596 N PRO A 38 -8.279 2.034 -6.363 1.00 8.71 N ATOM 597 CA PRO A 38 -7.255 2.871 -5.733 1.00 9.08 C ATOM 598 C PRO A 38 -7.614 4.193 -5.123 1.00 9.28 C ATOM 599 O PRO A 38 -6.946 4.639 -4.171 1.00 6.50 O ATOM 600 CB PRO A 38 -6.271 3.048 -6.842 1.00 10.31 C ATOM 601 CG PRO A 38 -6.398 1.777 -7.667 1.00 10.81 C ATOM 602 CD PRO A 38 -7.860 1.401 -7.591 1.00 12.00 C ATOM 0 HA PRO A 38 -6.924 2.364 -4.827 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.498 3.932 -7.437 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.258 3.173 -6.459 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.087 1.944 -8.698 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.766 0.984 -7.268 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.420 1.771 -8.450 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.001 0.321 -7.560 1.00 12.00 H new ATOM 610 N ASP A 39 -8.715 4.767 -5.591 1.00 11.20 N ATOM 611 CA ASP A 39 -9.362 5.834 -4.948 1.00 14.96 C ATOM 612 C ASP A 39 -9.952 5.547 -3.489 1.00 13.99 C ATOM 613 O ASP A 39 -10.024 6.365 -2.605 1.00 13.75 O ATOM 614 CB ASP A 39 -10.489 6.398 -5.803 1.00 24.16 C ATOM 615 CG ASP A 39 -11.023 7.753 -5.411 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.243 8.756 -5.390 1.00 35.55 O ATOM 617 OD2 ASP A 39 -12.246 7.840 -5.132 1.00 34.22 O ATOM 0 H ASP A 39 -9.172 4.473 -6.454 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.549 6.548 -4.813 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.138 6.455 -6.833 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.316 5.688 -5.787 1.00 24.16 H new ATOM 622 N GLN A 40 -10.451 4.298 -3.253 1.00 11.60 N ATOM 623 CA GLN A 40 -11.022 3.899 -1.966 1.00 10.76 C ATOM 624 C GLN A 40 -9.981 3.392 -0.983 1.00 8.01 C ATOM 625 O GLN A 40 -10.007 3.554 0.222 1.00 8.96 O ATOM 626 CB GLN A 40 -12.077 2.730 -2.102 1.00 11.14 C ATOM 627 CG GLN A 40 -12.770 2.131 -0.841 1.00 14.85 C ATOM 628 CD GLN A 40 -13.675 0.939 -1.191 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.553 -0.224 -0.685 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.653 1.307 -2.063 1.00 18.16 N ATOM 0 H GLN A 40 -10.461 3.558 -3.955 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.488 4.814 -1.602 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.867 3.087 -2.763 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.579 1.907 -2.615 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.010 1.812 -0.127 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.362 2.904 -0.352 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.682 2.261 -2.424 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.357 0.629 -2.355 1.00 18.16 H new ATOM 639 N GLN A 41 -8.960 2.805 -1.583 1.00 6.52 N ATOM 640 CA GLN A 41 -7.723 2.420 -0.953 1.00 3.87 C ATOM 641 C GLN A 41 -6.956 3.587 -0.268 1.00 4.79 C ATOM 642 O GLN A 41 -6.770 4.660 -0.848 1.00 6.34 O ATOM 643 CB GLN A 41 -6.761 1.872 -1.954 1.00 4.20 C ATOM 644 CG GLN A 41 -7.102 0.428 -2.375 1.00 3.20 C ATOM 645 CD GLN A 41 -5.989 -0.117 -3.218 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.866 -0.114 -2.706 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.280 -0.593 -4.456 1.00 7.13 N ATOM 0 H GLN A 41 -8.980 2.575 -2.576 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.036 1.691 -0.205 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.756 2.512 -2.836 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.754 1.897 -1.537 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.245 -0.196 -1.493 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.038 0.411 -2.933 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.238 -0.557 -4.804 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.540 -0.986 -5.038 1.00 7.13 H new ATOM 656 N ARG A 42 -6.406 3.294 0.910 1.00 5.73 N ATOM 657 CA ARG A 42 -5.500 4.070 1.680 1.00 6.97 C ATOM 658 C ARG A 42 -4.379 3.140 2.213 1.00 7.15 C ATOM 659 O ARG A 42 -4.595 2.076 2.742 1.00 7.33 O ATOM 660 CB ARG A 42 -6.216 4.823 2.833 1.00 13.23 C ATOM 661 CG ARG A 42 -7.160 5.893 2.373 1.00 21.27 C ATOM 662 CD ARG A 42 -7.838 6.707 3.488 1.00 26.14 C ATOM 663 NE ARG A 42 -8.764 7.744 2.946 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.321 8.674 3.695 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.191 8.551 5.026 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.926 9.707 3.208 1.00 36.39 N ATOM 0 H ARG A 42 -6.622 2.412 1.375 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.061 4.840 1.046 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.768 4.102 3.436 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.464 5.272 3.482 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.614 6.580 1.727 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.936 5.430 1.763 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.392 6.033 4.141 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.075 7.188 4.100 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.976 7.732 1.948 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.678 7.761 5.417 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.606 9.247 5.645 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.989 9.832 2.198 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.340 10.398 3.834 1.00 36.39 H new ATOM 680 N LEU A 43 -3.094 3.614 2.080 1.00 4.65 N ATOM 681 CA LEU A 43 -1.915 2.815 2.463 1.00 3.51 C ATOM 682 C LEU A 43 -1.142 3.447 3.607 1.00 5.56 C ATOM 683 O LEU A 43 -1.022 4.653 3.702 1.00 4.19 O ATOM 684 CB LEU A 43 -1.075 2.557 1.224 1.00 3.74 C ATOM 685 CG LEU A 43 -0.497 1.165 1.348 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.364 -0.077 1.457 1.00 9.55 C ATOM 687 CD2 LEU A 43 0.356 1.017 0.041 1.00 6.41 C ATOM 0 H LEU A 43 -2.869 4.538 1.712 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.236 1.851 2.857 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.684 2.640 0.324 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.279 3.297 1.140 1.00 3.74 H new ATOM 0 HG LEU A 43 -0.022 1.156 2.329 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.728 -0.959 1.536 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.995 -0.004 2.343 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -1.992 -0.161 0.570 1.00 9.55 H new ATOM 0 HD21 LEU A 43 0.827 0.034 0.023 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.291 1.125 -0.830 1.00 6.41 H new ATOM 0 HD23 LEU A 43 1.125 1.789 0.019 1.00 6.41 H new ATOM 699 N ILE A 44 -0.707 2.581 4.533 1.00 4.58 N ATOM 700 CA ILE A 44 -0.200 3.008 5.793 1.00 5.55 C ATOM 701 C ILE A 44 1.073 2.222 5.903 1.00 5.46 C ATOM 702 O ILE A 44 1.124 1.096 5.553 1.00 6.04 O ATOM 703 CB ILE A 44 -1.159 2.628 6.923 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.534 3.237 6.744 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.589 3.053 8.273 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.725 4.791 6.632 1.00 13.90 C ATOM 0 H ILE A 44 -0.707 1.569 4.405 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.065 4.087 5.867 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.267 1.544 6.890 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.962 2.798 5.843 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.143 2.901 7.583 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.284 2.775 9.065 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.367 2.555 8.437 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.442 4.133 8.282 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.784 5.020 6.508 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.354 5.269 7.538 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.170 5.165 5.771 1.00 13.90 H new ATOM 718 N PHE A 45 2.166 2.856 6.467 1.00 6.75 N ATOM 719 CA PHE A 45 3.306 2.143 6.925 1.00 4.70 C ATOM 720 C PHE A 45 3.766 2.531 8.352 1.00 6.34 C ATOM 721 O PHE A 45 4.326 3.609 8.535 1.00 5.45 O ATOM 722 CB PHE A 45 4.457 2.400 5.901 1.00 5.51 C ATOM 723 CG PHE A 45 5.765 1.706 6.096 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.726 0.348 6.419 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.954 2.338 5.997 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.949 -0.343 6.599 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.129 1.697 6.170 1.00 6.64 C ATOM 728 CZ PHE A 45 8.141 0.359 6.513 1.00 6.84 C ATOM 0 H PHE A 45 2.229 3.866 6.592 1.00 6.75 H new ATOM 0 HA PHE A 45 3.040 1.088 6.990 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.085 2.130 4.913 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.652 3.472 5.887 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.782 -0.165 6.529 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.965 3.394 5.771 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.953 -1.404 6.801 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.059 2.230 6.040 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.078 -0.139 6.714 1.00 6.84 H new ATOM 738 N ALA A 46 3.435 1.643 9.348 1.00 6.53 N ATOM 739 CA ALA A 46 3.823 1.779 10.740 1.00 7.15 C ATOM 740 C ALA A 46 3.352 3.079 11.232 1.00 9.00 C ATOM 741 O ALA A 46 4.112 4.006 11.567 1.00 11.15 O ATOM 742 CB ALA A 46 5.295 1.525 11.083 1.00 8.99 C ATOM 0 H ALA A 46 2.879 0.806 9.170 1.00 6.53 H new ATOM 0 HA ALA A 46 3.335 0.958 11.265 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.448 1.660 12.154 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.563 0.506 10.804 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.923 2.228 10.536 1.00 8.99 H new ATOM 748 N GLY A 47 1.991 3.220 11.136 1.00 9.35 N ATOM 749 CA GLY A 47 1.260 4.361 11.615 1.00 11.68 C ATOM 750 C GLY A 47 1.262 5.604 10.751 1.00 11.14 C ATOM 751 O GLY A 47 0.569 6.533 11.070 1.00 13.93 O ATOM 0 H GLY A 47 1.394 2.511 10.710 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.224 4.058 11.766 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.659 4.630 12.593 1.00 11.68 H new ATOM 755 N LYS A 48 2.039 5.569 9.660 1.00 10.47 N ATOM 756 CA LYS A 48 2.313 6.683 8.782 1.00 8.82 C ATOM 757 C LYS A 48 1.444 6.661 7.554 1.00 7.68 C ATOM 758 O LYS A 48 1.384 5.684 6.748 1.00 6.47 O ATOM 759 CB LYS A 48 3.839 6.753 8.517 1.00 9.74 C ATOM 760 CG LYS A 48 4.249 7.957 7.640 1.00 14.14 C ATOM 761 CD LYS A 48 5.688 7.847 7.161 1.00 16.32 C ATOM 762 CE LYS A 48 6.624 8.475 8.160 1.00 20.04 C ATOM 763 NZ LYS A 48 8.013 8.460 7.703 1.00 23.92 N ATOM 0 H LYS A 48 2.510 4.715 9.363 1.00 10.47 H new ATOM 0 HA LYS A 48 2.038 7.622 9.263 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.365 6.810 9.470 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.160 5.832 8.031 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.584 8.022 6.779 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.125 8.879 8.208 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.951 6.799 7.016 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.795 8.339 6.194 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.316 9.504 8.347 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.550 7.943 9.109 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.620 8.902 8.422 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.317 7.477 7.550 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.091 8.990 6.811 1.00 23.92 H new ATOM 777 N GLN A 49 0.660 7.766 7.354 1.00 8.89 N ATOM 778 CA GLN A 49 -0.094 7.927 6.132 1.00 7.18 C ATOM 779 C GLN A 49 0.730 8.185 4.957 1.00 8.23 C ATOM 780 O GLN A 49 1.719 8.855 4.984 1.00 9.70 O ATOM 781 CB GLN A 49 -1.281 8.912 6.309 1.00 11.67 C ATOM 782 CG GLN A 49 -2.049 8.762 7.645 1.00 15.82 C ATOM 783 CD GLN A 49 -3.161 9.790 7.730 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.977 10.005 6.813 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.287 10.477 8.874 1.00 20.67 N ATOM 0 H GLN A 49 0.554 8.527 8.025 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.541 6.956 5.919 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.904 9.932 6.234 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.980 8.770 5.485 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.466 7.758 7.722 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.363 8.888 8.483 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.631 10.318 9.639 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.039 11.158 8.980 1.00 20.67 H new ATOM 794 N LEU A 50 0.344 7.687 3.768 1.00 6.51 N ATOM 795 CA LEU A 50 1.174 7.621 2.566 1.00 7.41 C ATOM 796 C LEU A 50 0.473 8.226 1.441 1.00 8.27 C ATOM 797 O LEU A 50 -0.782 8.208 1.338 1.00 8.34 O ATOM 798 CB LEU A 50 1.534 6.186 2.134 1.00 7.13 C ATOM 799 CG LEU A 50 2.210 5.305 3.253 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.626 3.932 2.708 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.375 5.960 4.040 1.00 9.11 C ATOM 0 H LEU A 50 -0.591 7.307 3.620 1.00 6.51 H new ATOM 0 HA LEU A 50 2.091 8.150 2.825 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.626 5.685 1.797 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.206 6.238 1.278 1.00 7.13 H new ATOM 0 HG LEU A 50 1.420 5.190 3.995 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.089 3.349 3.505 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.746 3.406 2.338 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.339 4.064 1.894 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.756 5.256 4.780 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.175 6.229 3.350 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.015 6.856 4.545 1.00 9.11 H new ATOM 813 N GLU A 51 1.194 8.777 0.512 1.00 9.43 N ATOM 814 CA GLU A 51 0.715 9.513 -0.652 1.00 11.90 C ATOM 815 C GLU A 51 0.998 8.972 -2.060 1.00 11.49 C ATOM 816 O GLU A 51 2.100 8.446 -2.184 1.00 9.88 O ATOM 817 CB GLU A 51 1.302 10.919 -0.712 1.00 16.56 C ATOM 818 CG GLU A 51 1.071 11.639 0.641 1.00 26.06 C ATOM 819 CD GLU A 51 1.387 13.095 0.769 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.754 13.969 0.093 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.401 13.413 1.489 1.00 33.44 O ATOM 0 H GLU A 51 2.213 8.728 0.537 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.356 9.436 -0.463 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.369 10.869 -0.931 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.837 11.484 -1.520 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.021 11.509 0.904 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.656 11.111 1.395 1.00 26.06 H new ATOM 828 N ASP A 52 0.065 9.013 -2.992 1.00 12.71 N ATOM 829 CA ASP A 52 0.008 8.221 -4.202 1.00 16.56 C ATOM 830 C ASP A 52 1.208 8.490 -5.060 1.00 15.83 C ATOM 831 O ASP A 52 1.704 7.505 -5.631 1.00 17.21 O ATOM 832 CB ASP A 52 -1.309 8.608 -4.991 1.00 21.05 C ATOM 833 CG ASP A 52 -2.496 7.777 -4.477 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.985 7.838 -3.360 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.986 7.136 -5.419 1.00 25.82 O ATOM 0 H ASP A 52 -0.730 9.648 -2.916 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.001 7.161 -3.946 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.518 9.671 -4.867 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.168 8.434 -6.058 1.00 21.05 H new ATOM 840 N GLY A 53 1.714 9.749 -5.132 1.00 15.00 N ATOM 841 CA GLY A 53 2.862 10.039 -6.129 1.00 11.77 C ATOM 842 C GLY A 53 4.223 9.782 -5.519 1.00 11.10 C ATOM 843 O GLY A 53 5.226 9.953 -6.224 1.00 11.25 O ATOM 0 H GLY A 53 1.400 10.544 -4.575 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.739 9.416 -7.015 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.803 11.076 -6.458 1.00 11.77 H new ATOM 847 N ARG A 54 4.369 9.383 -4.236 1.00 8.53 N ATOM 848 CA ARG A 54 5.642 9.105 -3.626 1.00 9.05 C ATOM 849 C ARG A 54 6.021 7.620 -3.779 1.00 8.96 C ATOM 850 O ARG A 54 5.220 6.748 -3.985 1.00 11.60 O ATOM 851 CB ARG A 54 5.625 9.414 -2.121 1.00 7.97 C ATOM 852 CG ARG A 54 5.643 10.916 -1.746 1.00 9.62 C ATOM 853 CD ARG A 54 6.912 11.720 -2.115 1.00 12.20 C ATOM 854 NE ARG A 54 6.674 13.133 -1.595 1.00 18.23 N ATOM 855 CZ ARG A 54 7.673 13.888 -1.138 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.942 13.512 -1.189 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.416 15.047 -0.550 1.00 23.38 N ATOM 0 H ARG A 54 3.579 9.250 -3.604 1.00 8.53 H new ATOM 0 HA ARG A 54 6.367 9.741 -4.135 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.735 8.960 -1.685 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.487 8.932 -1.660 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.789 11.394 -2.225 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.492 10.998 -0.670 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.800 11.280 -1.660 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.074 11.722 -3.193 1.00 12.20 H new ATOM 0 HE ARG A 54 5.726 13.510 -1.597 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.190 12.608 -1.592 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.671 14.126 -0.826 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.452 15.363 -0.446 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.182 15.623 -0.201 1.00 23.38 H new ATOM 871 N THR A 55 7.336 7.355 -3.731 1.00 9.05 N ATOM 872 CA THR A 55 7.872 6.044 -3.955 1.00 9.03 C ATOM 873 C THR A 55 8.108 5.291 -2.672 1.00 8.15 C ATOM 874 O THR A 55 8.229 5.849 -1.565 1.00 5.91 O ATOM 875 CB THR A 55 9.231 5.886 -4.667 1.00 11.15 C ATOM 876 OG1 THR A 55 10.284 6.603 -4.036 1.00 11.95 O ATOM 877 CG2 THR A 55 9.126 6.464 -6.102 1.00 11.71 C ATOM 0 H THR A 55 8.044 8.062 -3.533 1.00 9.05 H new ATOM 0 HA THR A 55 7.081 5.672 -4.606 1.00 9.03 H new ATOM 0 HB THR A 55 9.458 4.820 -4.645 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.957 7.482 -3.751 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.084 6.355 -6.609 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.358 5.924 -6.656 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.861 7.520 -6.050 1.00 11.71 H new ATOM 885 N LEU A 56 8.186 3.967 -2.787 1.00 6.91 N ATOM 886 CA LEU A 56 8.602 3.108 -1.724 1.00 8.29 C ATOM 887 C LEU A 56 9.913 3.460 -1.024 1.00 8.05 C ATOM 888 O LEU A 56 10.019 3.374 0.210 1.00 10.17 O ATOM 889 CB LEU A 56 8.515 1.647 -2.107 1.00 6.60 C ATOM 890 CG LEU A 56 7.060 1.193 -2.419 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.096 -0.251 -2.910 1.00 9.85 C ATOM 892 CD2 LEU A 56 5.978 1.365 -1.346 1.00 8.64 C ATOM 0 H LEU A 56 7.953 3.469 -3.646 1.00 6.91 H new ATOM 0 HA LEU A 56 7.865 3.302 -0.945 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.142 1.467 -2.980 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.915 1.039 -1.296 1.00 6.60 H new ATOM 0 HG LEU A 56 6.728 1.903 -3.176 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.083 -0.585 -3.133 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.706 -0.314 -3.811 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.526 -0.888 -2.137 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.025 0.998 -1.728 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.254 0.799 -0.457 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.884 2.420 -1.090 1.00 8.64 H new ATOM 904 N SER A 57 10.939 3.815 -1.771 1.00 8.92 N ATOM 905 CA SER A 57 12.227 4.340 -1.316 1.00 9.00 C ATOM 906 C SER A 57 12.107 5.607 -0.417 1.00 9.44 C ATOM 907 O SER A 57 12.791 5.712 0.595 1.00 10.91 O ATOM 908 CB SER A 57 13.275 4.603 -2.428 1.00 10.32 C ATOM 909 OG SER A 57 14.540 4.768 -1.761 1.00 13.59 O ATOM 0 H SER A 57 10.899 3.742 -2.788 1.00 8.92 H new ATOM 0 HA SER A 57 12.601 3.510 -0.716 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.312 3.771 -3.132 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.019 5.494 -3.001 1.00 10.32 H new ATOM 0 HG SER A 57 15.241 4.936 -2.425 1.00 13.59 H new ATOM 915 N ASP A 58 11.104 6.494 -0.727 1.00 9.11 N ATOM 916 CA ASP A 58 10.898 7.686 0.047 1.00 7.91 C ATOM 917 C ASP A 58 10.416 7.452 1.466 1.00 9.12 C ATOM 918 O ASP A 58 10.707 8.207 2.399 1.00 8.61 O ATOM 919 CB ASP A 58 9.707 8.590 -0.535 1.00 8.41 C ATOM 920 CG ASP A 58 10.041 9.147 -1.857 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.056 9.883 -1.925 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.316 8.933 -2.844 1.00 11.70 O ATOM 0 H ASP A 58 10.454 6.375 -1.504 1.00 9.11 H new ATOM 0 HA ASP A 58 11.888 8.141 0.010 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.800 7.991 -0.611 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.495 9.403 0.159 1.00 8.41 H new ATOM 927 N TYR A 59 9.596 6.437 1.762 1.00 7.97 N ATOM 928 CA TYR A 59 9.181 6.132 3.163 1.00 8.45 C ATOM 929 C TYR A 59 10.104 5.081 3.802 1.00 10.98 C ATOM 930 O TYR A 59 9.963 4.772 4.950 1.00 12.95 O ATOM 931 CB TYR A 59 7.688 5.627 3.117 1.00 7.94 C ATOM 932 CG TYR A 59 6.755 6.660 2.535 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.491 7.891 3.218 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.110 6.436 1.333 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.528 8.783 2.737 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.155 7.318 0.849 1.00 6.52 C ATOM 937 CZ TYR A 59 4.867 8.468 1.570 1.00 6.76 C ATOM 938 OH TYR A 59 3.891 9.312 1.086 1.00 7.63 O ATOM 0 H TYR A 59 9.201 5.807 1.063 1.00 7.97 H new ATOM 0 HA TYR A 59 9.258 7.027 3.781 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.633 4.715 2.523 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.361 5.372 4.125 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.042 8.133 4.115 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.355 5.555 0.758 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.307 9.697 3.268 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.641 7.112 -0.078 1.00 6.52 H new ATOM 0 HH TYR A 59 4.235 10.229 1.061 1.00 7.63 H new ATOM 948 N ASN A 60 11.040 4.588 3.018 1.00 12.38 N ATOM 949 CA ASN A 60 11.939 3.478 3.291 1.00 13.94 C ATOM 950 C ASN A 60 11.277 2.191 3.556 1.00 14.16 C ATOM 951 O ASN A 60 11.537 1.484 4.562 1.00 14.26 O ATOM 952 CB ASN A 60 12.880 3.759 4.598 1.00 19.23 C ATOM 953 CG ASN A 60 13.621 5.023 4.341 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.431 6.032 4.970 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.423 4.952 3.280 1.00 24.09 N ATOM 0 H ASN A 60 11.208 4.985 2.094 1.00 12.38 H new ATOM 0 HA ASN A 60 12.513 3.407 2.367 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.272 3.845 5.499 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.572 2.933 4.759 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.918 5.784 2.958 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.542 4.066 2.789 1.00 24.09 H new ATOM 962 N ILE A 61 10.497 1.794 2.533 1.00 11.08 N ATOM 963 CA ILE A 61 9.906 0.537 2.441 1.00 11.78 C ATOM 964 C ILE A 61 10.769 -0.370 1.578 1.00 13.74 C ATOM 965 O ILE A 61 11.181 -0.021 0.473 1.00 14.60 O ATOM 966 CB ILE A 61 8.497 0.587 1.846 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.595 1.427 2.768 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.962 -0.855 1.490 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.257 1.847 2.152 1.00 11.42 C ATOM 0 H ILE A 61 10.281 2.398 1.740 1.00 11.08 H new ATOM 0 HA ILE A 61 9.825 0.150 3.457 1.00 11.78 H new ATOM 0 HB ILE A 61 8.502 1.094 0.881 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.398 0.858 3.676 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.139 2.324 3.066 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.959 -0.778 1.070 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.626 -1.320 0.761 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.931 -1.465 2.393 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.692 2.434 2.876 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.439 2.447 1.261 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.687 0.959 1.881 1.00 11.42 H new ATOM 981 N GLN A 62 11.085 -1.490 2.217 1.00 13.97 N ATOM 982 CA GLN A 62 12.157 -2.419 1.914 1.00 15.52 C ATOM 983 C GLN A 62 11.596 -3.819 1.994 1.00 13.94 C ATOM 984 O GLN A 62 10.442 -4.009 2.424 1.00 12.15 O ATOM 985 CB GLN A 62 13.337 -2.291 2.925 1.00 19.53 C ATOM 986 CG GLN A 62 14.061 -0.974 2.932 1.00 26.38 C ATOM 987 CD GLN A 62 15.016 -0.808 4.114 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.275 -1.655 4.953 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.469 0.432 4.297 1.00 32.71 N ATOM 0 H GLN A 62 10.549 -1.794 3.030 1.00 13.97 H new ATOM 0 HA GLN A 62 12.543 -2.196 0.920 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.951 -2.476 3.928 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.059 -3.079 2.711 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.624 -0.873 2.004 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.329 -0.166 2.951 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.265 1.156 3.609 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.020 0.657 5.125 1.00 32.71 H new ATOM 998 N LYS A 63 12.348 -4.859 1.516 1.00 11.73 N ATOM 999 CA LYS A 63 12.068 -6.287 1.643 1.00 11.97 C ATOM 1000 C LYS A 63 11.397 -6.727 3.007 1.00 10.41 C ATOM 1001 O LYS A 63 11.849 -6.378 4.066 1.00 9.59 O ATOM 1002 CB LYS A 63 13.259 -7.261 1.245 1.00 13.73 C ATOM 1003 CG LYS A 63 12.897 -8.783 1.212 1.00 16.98 C ATOM 1004 CD LYS A 63 14.057 -9.578 0.717 1.00 20.19 C ATOM 1005 CE LYS A 63 15.283 -9.702 1.687 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.959 -10.162 3.050 1.00 25.97 N ATOM 0 H LYS A 63 13.214 -4.689 1.004 1.00 11.73 H new ATOM 0 HA LYS A 63 11.308 -6.414 0.872 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.630 -6.971 0.262 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.077 -7.114 1.950 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.616 -9.119 2.210 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.034 -8.945 0.566 1.00 16.98 H new ATOM 0 HD2 LYS A 63 13.706 -10.582 0.480 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.403 -9.133 -0.216 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.004 -10.392 1.249 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.772 -8.730 1.755 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.827 -10.487 3.522 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.543 -9.378 3.591 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.278 -10.947 2.999 1.00 25.97 H new ATOM 1020 N GLU A 64 10.291 -7.491 2.967 1.00 10.04 N ATOM 1021 CA GLU A 64 9.697 -8.150 4.102 1.00 10.94 C ATOM 1022 C GLU A 64 9.175 -7.230 5.144 1.00 9.74 C ATOM 1023 O GLU A 64 9.007 -7.505 6.348 1.00 9.42 O ATOM 1024 CB GLU A 64 10.588 -9.327 4.637 1.00 18.31 C ATOM 1025 CG GLU A 64 10.724 -10.506 3.659 1.00 24.16 C ATOM 1026 CD GLU A 64 11.880 -11.405 4.051 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.903 -11.912 5.206 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.762 -11.579 3.119 1.00 31.72 O ATOM 0 H GLU A 64 9.780 -7.661 2.101 1.00 10.04 H new ATOM 0 HA GLU A 64 8.787 -8.624 3.733 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.582 -8.942 4.865 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.165 -9.692 5.573 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.799 -11.082 3.647 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.878 -10.129 2.648 1.00 24.16 H new ATOM 1035 N SER A 65 8.904 -5.923 4.761 1.00 6.85 N ATOM 1036 CA SER A 65 8.198 -4.995 5.624 1.00 6.90 C ATOM 1037 C SER A 65 6.721 -5.336 5.784 1.00 4.72 C ATOM 1038 O SER A 65 6.058 -5.797 4.861 1.00 3.91 O ATOM 1039 CB SER A 65 8.257 -3.609 4.997 1.00 7.28 C ATOM 1040 OG SER A 65 9.611 -3.165 4.903 1.00 10.56 O ATOM 0 H SER A 65 9.178 -5.530 3.861 1.00 6.85 H new ATOM 0 HA SER A 65 8.679 -5.046 6.601 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.805 -3.631 4.005 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.677 -2.906 5.596 1.00 7.28 H new ATOM 0 HG SER A 65 10.018 -3.527 4.088 1.00 10.56 H new ATOM 1046 N THR A 66 6.137 -5.069 6.946 1.00 4.48 N ATOM 1047 CA THR A 66 4.738 -5.155 7.187 1.00 3.80 C ATOM 1048 C THR A 66 4.149 -3.790 6.993 1.00 4.60 C ATOM 1049 O THR A 66 4.572 -2.782 7.597 1.00 5.33 O ATOM 1050 CB THR A 66 4.373 -5.586 8.608 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.104 -6.764 8.934 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.847 -5.895 8.597 1.00 3.40 C ATOM 0 H THR A 66 6.665 -4.776 7.768 1.00 4.48 H new ATOM 0 HA THR A 66 4.353 -5.907 6.499 1.00 3.80 H new ATOM 0 HB THR A 66 4.609 -4.815 9.341 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.878 -7.048 9.844 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.532 -6.209 9.592 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.297 -5.000 8.308 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.642 -6.693 7.883 1.00 3.40 H new ATOM 1060 N LEU A 67 3.175 -3.688 6.106 1.00 4.17 N ATOM 1061 CA LEU A 67 2.480 -2.511 5.757 1.00 3.85 C ATOM 1062 C LEU A 67 1.075 -2.775 6.155 1.00 3.80 C ATOM 1063 O LEU A 67 0.672 -3.839 6.605 1.00 5.54 O ATOM 1064 CB LEU A 67 2.483 -2.174 4.261 1.00 7.18 C ATOM 1065 CG LEU A 67 3.707 -1.406 3.711 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.942 -2.231 3.806 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.555 -1.139 2.245 1.00 11.66 C ATOM 0 H LEU A 67 2.842 -4.499 5.585 1.00 4.17 H new ATOM 0 HA LEU A 67 2.962 -1.666 6.248 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.392 -3.107 3.705 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.591 -1.586 4.046 1.00 7.18 H new ATOM 0 HG LEU A 67 3.773 -0.490 4.298 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.788 -1.667 3.412 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.130 -2.486 4.849 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.814 -3.145 3.226 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.428 -0.598 1.881 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.465 -2.085 1.710 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.660 -0.540 2.075 1.00 11.66 H new ATOM 1079 N HIS A 68 0.196 -1.747 6.130 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.248 -1.829 6.408 1.00 4.17 C ATOM 1081 C HIS A 68 -2.048 -1.171 5.355 1.00 5.32 C ATOM 1082 O HIS A 68 -1.623 -0.096 4.886 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.567 -1.189 7.835 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.253 -2.010 9.053 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.033 -2.260 9.427 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.046 -2.679 9.978 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.022 -3.080 10.475 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.220 -3.329 10.910 1.00 16.30 N ATOM 0 H HIS A 68 0.492 -0.797 5.905 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.527 -2.883 6.417 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.018 -0.250 7.912 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.628 -0.941 7.862 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.126 -2.696 9.980 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.912 -3.497 10.923 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.501 -3.867 11.730 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.176 -1.792 4.966 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.094 -1.282 3.991 1.00 3.97 C ATOM 1098 C LEU A 69 -5.365 -1.000 4.768 1.00 5.07 C ATOM 1099 O LEU A 69 -5.691 -1.789 5.685 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.479 -2.235 2.821 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.804 -2.016 2.034 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.743 -0.755 1.068 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.179 -3.269 1.196 1.00 9.96 C ATOM 0 H LEU A 69 -3.463 -2.693 5.349 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.610 -0.432 3.511 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.665 -2.203 2.097 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.507 -3.247 3.225 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.568 -1.834 2.790 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.694 -0.651 0.545 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.551 0.144 1.654 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.942 -0.892 0.341 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.109 -3.083 0.659 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.383 -3.480 0.481 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.308 -4.125 1.859 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.957 0.199 4.509 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.195 0.637 5.177 1.00 6.26 C ATOM 1117 C VAL A 70 -8.099 1.252 4.072 1.00 9.22 C ATOM 1118 O VAL A 70 -7.575 1.645 2.969 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.026 1.648 6.326 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.497 0.964 7.583 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.036 2.781 5.947 1.00 8.54 C ATOM 0 H VAL A 70 -5.588 0.874 3.839 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.623 -0.240 5.663 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.013 2.071 6.514 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.387 1.700 8.379 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.197 0.191 7.899 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.528 0.512 7.371 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.941 3.476 6.782 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.060 2.351 5.720 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.410 3.313 5.072 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.435 1.445 4.348 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.348 1.802 3.329 1.00 16.06 C ATOM 1133 C LEU A 71 -11.145 3.083 3.682 1.00 18.09 C ATOM 1134 O LEU A 71 -11.532 3.275 4.807 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.354 0.695 3.195 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.840 -0.696 2.819 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.969 -1.510 2.285 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.754 -0.697 1.745 1.00 19.57 C ATOM 0 H LEU A 71 -9.849 1.348 5.275 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.776 1.975 2.417 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.886 0.610 4.142 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.085 0.996 2.444 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.411 -1.103 3.735 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.607 -2.502 2.016 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.744 -1.601 3.046 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.383 -1.023 1.402 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.447 -1.722 1.539 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.144 -0.245 0.833 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.895 -0.125 2.095 1.00 19.57 H new