USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 426 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Set 1.1: A 33 LYS NZ :NH3+ 167:sc= -0.985 (180deg=0) USER MOD Set 1.2: A 45 GLN : amide:sc= -4.28 K(o=-5.3,f=-10!) USER MOD Set 2.1: A 2 GLN :FLIP amide:sc= 0.00866 F(o=-2,f=0.018) USER MOD Set 2.2: A 5 ASN : amide:sc= 0.0098 K(o=0.018,f=-0.87) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 135:sc= 0.0354 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -5.76! C(o=-5.8!,f=-9.3!) USER MOD Single : A 9 GLN : amide:sc= -0.808 K(o=-0.81,f=-2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -25:sc= 0.358 USER MOD Single : A 14 LYS NZ :NH3+ 143:sc= 0 (180deg=-0.11) USER MOD Single : A 17 ASN : amide:sc= -0.387 X(o=-0.39,f=-0.33) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.9!) USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= 0.99 (180deg=0.907) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -152:sc= 1.02 (180deg=-0.925!) USER MOD Single : A 50 THR OG1 : rot -23:sc= 0.758 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 55 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.325 0.000 0.000 1.00 1.00 N ATOM 2 CA MET A 1 2.073 0.000 -1.245 1.00 1.00 C ATOM 3 C MET A 1 2.220 -1.420 -1.797 1.00 1.00 C ATOM 4 O MET A 1 2.311 -2.380 -1.034 1.00 1.00 O ATOM 5 CB MET A 1 3.460 0.601 -1.008 1.00 1.00 C ATOM 6 CG MET A 1 4.190 0.835 -2.332 1.00 1.00 C ATOM 7 SD MET A 1 5.236 -0.562 -2.707 1.00 1.00 S ATOM 8 CE MET A 1 6.002 0.019 -4.211 1.00 1.00 C ATOM 0 H1 MET A 1 1.803 0.612 0.692 1.00 1.00 H new ATOM 0 H2 MET A 1 0.364 0.357 -0.173 1.00 1.00 H new ATOM 0 H3 MET A 1 1.272 -0.969 0.373 1.00 1.00 H new ATOM 0 HA MET A 1 1.527 0.599 -1.974 1.00 1.00 H new ATOM 0 HB2 MET A 1 3.364 1.544 -0.470 1.00 1.00 H new ATOM 0 HB3 MET A 1 4.047 -0.067 -0.378 1.00 1.00 H new ATOM 0 HG2 MET A 1 3.467 0.984 -3.134 1.00 1.00 H new ATOM 0 HG3 MET A 1 4.790 1.743 -2.271 1.00 1.00 H new ATOM 0 HE1 MET A 1 6.692 -0.738 -4.584 1.00 1.00 H new ATOM 0 HE2 MET A 1 5.234 0.211 -4.960 1.00 1.00 H new ATOM 0 HE3 MET A 1 6.549 0.940 -4.009 1.00 1.00 H new ATOM 18 N GLN A 2 2.238 -1.508 -3.119 1.00 1.00 N ATOM 19 CA GLN A 2 2.372 -2.794 -3.782 1.00 1.00 C ATOM 20 C GLN A 2 2.462 -2.603 -5.297 1.00 1.00 C ATOM 21 O GLN A 2 2.138 -1.534 -5.812 1.00 1.00 O ATOM 22 CB GLN A 2 1.213 -3.723 -3.414 1.00 1.00 C ATOM 23 CG GLN A 2 -0.113 -3.187 -3.955 1.00 1.00 C ATOM 24 CD GLN A 2 -0.612 -4.037 -5.125 1.00 1.00 C ATOM 25 OE1 GLN A 2 -1.071 -5.233 -4.768 1.00 1.00 O flip ATOM 26 NE2 GLN A 2 -0.583 -3.633 -6.276 1.00 1.00 N flip ATOM 0 H GLN A 2 2.162 -0.709 -3.749 1.00 1.00 H new ATOM 0 HA GLN A 2 3.294 -3.264 -3.440 1.00 1.00 H new ATOM 0 HB2 GLN A 2 1.398 -4.719 -3.817 1.00 1.00 H new ATOM 0 HB3 GLN A 2 1.153 -3.824 -2.330 1.00 1.00 H new ATOM 0 HG2 GLN A 2 -0.859 -3.183 -3.160 1.00 1.00 H new ATOM 0 HG3 GLN A 2 0.013 -2.154 -4.279 1.00 1.00 H new ATOM 0 HE21 GLN A 2 -0.217 -2.703 -6.481 1.00 1.00 H new ATOM 0 HE22 GLN A 2 -0.924 -4.225 -7.033 1.00 1.00 H new ATOM 35 N LYS A 3 2.904 -3.657 -5.969 1.00 1.00 N ATOM 36 CA LYS A 3 3.041 -3.619 -7.415 1.00 1.00 C ATOM 37 C LYS A 3 3.430 -5.008 -7.922 1.00 1.00 C ATOM 38 O LYS A 3 4.513 -5.190 -8.476 1.00 1.00 O ATOM 39 CB LYS A 3 4.016 -2.516 -7.832 1.00 1.00 C ATOM 40 CG LYS A 3 4.079 -2.387 -9.355 1.00 1.00 C ATOM 41 CD LYS A 3 2.833 -1.685 -9.898 1.00 1.00 C ATOM 42 CE LYS A 3 1.760 -2.701 -10.295 1.00 1.00 C ATOM 43 NZ LYS A 3 1.441 -2.580 -11.735 1.00 1.00 N ATOM 0 H LYS A 3 3.172 -4.542 -5.538 1.00 1.00 H new ATOM 0 HA LYS A 3 2.090 -3.364 -7.882 1.00 1.00 H new ATOM 0 HB2 LYS A 3 3.705 -1.567 -7.396 1.00 1.00 H new ATOM 0 HB3 LYS A 3 5.009 -2.737 -7.441 1.00 1.00 H new ATOM 0 HG2 LYS A 3 4.970 -1.827 -9.639 1.00 1.00 H new ATOM 0 HG3 LYS A 3 4.168 -3.376 -9.804 1.00 1.00 H new ATOM 0 HD2 LYS A 3 2.435 -1.007 -9.143 1.00 1.00 H new ATOM 0 HD3 LYS A 3 3.101 -1.078 -10.762 1.00 1.00 H new ATOM 0 HE2 LYS A 3 2.108 -3.711 -10.077 1.00 1.00 H new ATOM 0 HE3 LYS A 3 0.860 -2.539 -9.702 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 0.711 -3.276 -11.989 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 1.089 -1.622 -11.933 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 2.298 -2.757 -12.297 1.00 1.00 H new ATOM 56 N GLY A 4 2.525 -5.954 -7.715 1.00 1.00 N ATOM 57 CA GLY A 4 2.761 -7.322 -8.145 1.00 1.00 C ATOM 58 C GLY A 4 1.778 -8.284 -7.475 1.00 1.00 C ATOM 59 O GLY A 4 2.187 -9.200 -6.764 1.00 1.00 O ATOM 0 H GLY A 4 1.628 -5.800 -7.255 1.00 1.00 H new ATOM 0 HA2 GLY A 4 2.660 -7.389 -9.228 1.00 1.00 H new ATOM 0 HA3 GLY A 4 3.783 -7.612 -7.901 1.00 1.00 H new ATOM 63 N ASN A 5 0.499 -8.042 -7.726 1.00 1.00 N ATOM 64 CA ASN A 5 -0.546 -8.876 -7.156 1.00 1.00 C ATOM 65 C ASN A 5 -0.264 -10.342 -7.493 1.00 1.00 C ATOM 66 O ASN A 5 -0.425 -10.761 -8.638 1.00 1.00 O ATOM 67 CB ASN A 5 -1.916 -8.514 -7.733 1.00 1.00 C ATOM 68 CG ASN A 5 -2.394 -7.161 -7.202 1.00 1.00 C ATOM 69 OD1 ASN A 5 -2.113 -6.112 -7.758 1.00 1.00 O ATOM 70 ND2 ASN A 5 -3.130 -7.244 -6.097 1.00 1.00 N ATOM 0 H ASN A 5 0.163 -7.281 -8.316 1.00 1.00 H new ATOM 0 HA ASN A 5 -0.555 -8.715 -6.078 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -1.860 -8.482 -8.821 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -2.640 -9.287 -7.474 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -3.497 -6.397 -5.664 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -3.328 -8.155 -5.683 1.00 1.00 H new ATOM 77 N PHE A 6 0.153 -11.080 -6.475 1.00 1.00 N ATOM 78 CA PHE A 6 0.459 -12.490 -6.649 1.00 1.00 C ATOM 79 C PHE A 6 0.643 -13.182 -5.297 1.00 1.00 C ATOM 80 O PHE A 6 0.062 -14.237 -5.051 1.00 1.00 O ATOM 81 CB PHE A 6 1.771 -12.569 -7.432 1.00 1.00 C ATOM 82 CG PHE A 6 1.609 -12.359 -8.939 1.00 1.00 C ATOM 83 CD1 PHE A 6 0.821 -13.198 -9.662 1.00 1.00 C ATOM 84 CD2 PHE A 6 2.254 -11.332 -9.555 1.00 1.00 C ATOM 85 CE1 PHE A 6 0.671 -13.003 -11.061 1.00 1.00 C ATOM 86 CE2 PHE A 6 2.105 -11.137 -10.953 1.00 1.00 C ATOM 87 CZ PHE A 6 1.316 -11.976 -11.677 1.00 1.00 C ATOM 0 H PHE A 6 0.286 -10.728 -5.527 1.00 1.00 H new ATOM 0 HA PHE A 6 -0.358 -12.987 -7.173 1.00 1.00 H new ATOM 0 HB2 PHE A 6 2.460 -11.820 -7.043 1.00 1.00 H new ATOM 0 HB3 PHE A 6 2.228 -13.543 -7.258 1.00 1.00 H new ATOM 0 HD1 PHE A 6 0.309 -14.013 -9.173 1.00 1.00 H new ATOM 0 HD2 PHE A 6 2.879 -10.665 -8.980 1.00 1.00 H new ATOM 0 HE1 PHE A 6 0.045 -13.670 -11.635 1.00 1.00 H new ATOM 0 HE2 PHE A 6 2.618 -10.322 -11.442 1.00 1.00 H new ATOM 0 HZ PHE A 6 1.202 -11.827 -12.741 1.00 1.00 H new ATOM 97 N ARG A 7 1.455 -12.558 -4.455 1.00 1.00 N ATOM 98 CA ARG A 7 1.723 -13.101 -3.134 1.00 1.00 C ATOM 99 C ARG A 7 0.431 -13.176 -2.318 1.00 1.00 C ATOM 100 O ARG A 7 0.017 -12.189 -1.711 1.00 1.00 O ATOM 101 CB ARG A 7 2.743 -12.242 -2.383 1.00 1.00 C ATOM 102 CG ARG A 7 3.467 -13.061 -1.312 1.00 1.00 C ATOM 103 CD ARG A 7 4.972 -12.790 -1.339 1.00 1.00 C ATOM 104 NE ARG A 7 5.677 -13.914 -1.995 1.00 1.00 N ATOM 105 CZ ARG A 7 5.924 -15.102 -1.403 1.00 1.00 C ATOM 106 NH1 ARG A 7 5.525 -15.331 -0.134 1.00 1.00 N ATOM 107 NH2 ARG A 7 6.562 -16.036 -2.083 1.00 1.00 N ATOM 0 H ARG A 7 1.935 -11.682 -4.662 1.00 1.00 H new ATOM 0 HA ARG A 7 2.133 -14.103 -3.264 1.00 1.00 H new ATOM 0 HB2 ARG A 7 3.469 -11.834 -3.087 1.00 1.00 H new ATOM 0 HB3 ARG A 7 2.239 -11.395 -1.919 1.00 1.00 H new ATOM 0 HG2 ARG A 7 3.067 -12.814 -0.328 1.00 1.00 H new ATOM 0 HG3 ARG A 7 3.282 -14.123 -1.474 1.00 1.00 H new ATOM 0 HD2 ARG A 7 5.173 -11.862 -1.874 1.00 1.00 H new ATOM 0 HD3 ARG A 7 5.345 -12.659 -0.323 1.00 1.00 H new ATOM 0 HE ARG A 7 5.996 -13.783 -2.955 1.00 1.00 H new ATOM 0 HH11 ARG A 7 5.033 -14.604 0.385 1.00 1.00 H new ATOM 0 HH12 ARG A 7 5.716 -16.231 0.306 1.00 1.00 H new ATOM 0 HH21 ARG A 7 6.861 -15.855 -3.041 1.00 1.00 H new ATOM 0 HH22 ARG A 7 6.756 -16.939 -1.650 1.00 1.00 H new ATOM 120 N ASN A 8 -0.171 -14.356 -2.331 1.00 1.00 N ATOM 121 CA ASN A 8 -1.408 -14.573 -1.600 1.00 1.00 C ATOM 122 C ASN A 8 -2.311 -13.348 -1.758 1.00 1.00 C ATOM 123 O ASN A 8 -2.254 -12.422 -0.951 1.00 1.00 O ATOM 124 CB ASN A 8 -1.138 -14.771 -0.107 1.00 1.00 C ATOM 125 CG ASN A 8 -0.183 -13.701 0.425 1.00 1.00 C ATOM 126 OD1 ASN A 8 1.015 -13.732 0.196 1.00 1.00 O ATOM 127 ND2 ASN A 8 -0.779 -12.755 1.145 1.00 1.00 N ATOM 0 H ASN A 8 0.175 -15.172 -2.836 1.00 1.00 H new ATOM 0 HA ASN A 8 -1.885 -15.467 -2.002 1.00 1.00 H new ATOM 0 HB2 ASN A 8 -2.077 -14.731 0.444 1.00 1.00 H new ATOM 0 HB3 ASN A 8 -0.711 -15.760 0.061 1.00 1.00 H new ATOM 0 HD21 ASN A 8 -0.228 -11.995 1.544 1.00 1.00 H new ATOM 0 HD22 ASN A 8 -1.787 -12.790 1.298 1.00 1.00 H new ATOM 134 N GLN A 9 -3.123 -13.382 -2.805 1.00 1.00 N ATOM 135 CA GLN A 9 -4.036 -12.286 -3.080 1.00 1.00 C ATOM 136 C GLN A 9 -5.281 -12.399 -2.197 1.00 1.00 C ATOM 137 O GLN A 9 -5.616 -11.467 -1.468 1.00 1.00 O ATOM 138 CB GLN A 9 -4.416 -12.247 -4.561 1.00 1.00 C ATOM 139 CG GLN A 9 -3.278 -11.665 -5.404 1.00 1.00 C ATOM 140 CD GLN A 9 -3.490 -11.961 -6.890 1.00 1.00 C ATOM 141 OE1 GLN A 9 -3.947 -11.130 -7.656 1.00 1.00 O ATOM 142 NE2 GLN A 9 -3.132 -13.190 -7.253 1.00 1.00 N ATOM 0 H GLN A 9 -3.167 -14.152 -3.473 1.00 1.00 H new ATOM 0 HA GLN A 9 -3.530 -11.350 -2.844 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -4.651 -13.254 -4.906 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -5.316 -11.646 -4.694 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -3.220 -10.588 -5.249 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -2.327 -12.086 -5.078 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -2.756 -13.837 -6.560 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -3.234 -13.485 -8.224 1.00 1.00 H new ATOM 151 N ARG A 10 -5.933 -13.548 -2.293 1.00 1.00 N ATOM 152 CA ARG A 10 -7.133 -13.795 -1.513 1.00 1.00 C ATOM 153 C ARG A 10 -6.910 -13.392 -0.054 1.00 1.00 C ATOM 154 O ARG A 10 -7.582 -12.497 0.456 1.00 1.00 O ATOM 155 CB ARG A 10 -7.535 -15.270 -1.572 1.00 1.00 C ATOM 156 CG ARG A 10 -8.925 -15.435 -2.189 1.00 1.00 C ATOM 157 CD ARG A 10 -10.000 -15.529 -1.104 1.00 1.00 C ATOM 158 NE ARG A 10 -11.192 -16.230 -1.632 1.00 1.00 N ATOM 159 CZ ARG A 10 -11.210 -17.533 -1.983 1.00 1.00 C ATOM 160 NH1 ARG A 10 -10.098 -18.289 -1.867 1.00 1.00 N ATOM 161 NH2 ARG A 10 -12.331 -18.056 -2.443 1.00 1.00 N ATOM 0 H ARG A 10 -5.653 -14.319 -2.900 1.00 1.00 H new ATOM 0 HA ARG A 10 -7.936 -13.194 -1.941 1.00 1.00 H new ATOM 0 HB2 ARG A 10 -6.804 -15.827 -2.159 1.00 1.00 H new ATOM 0 HB3 ARG A 10 -7.526 -15.693 -0.568 1.00 1.00 H new ATOM 0 HG2 ARG A 10 -9.138 -14.591 -2.845 1.00 1.00 H new ATOM 0 HG3 ARG A 10 -8.948 -16.332 -2.807 1.00 1.00 H new ATOM 0 HD2 ARG A 10 -9.608 -16.062 -0.238 1.00 1.00 H new ATOM 0 HD3 ARG A 10 -10.275 -14.530 -0.766 1.00 1.00 H new ATOM 0 HE ARG A 10 -12.054 -15.695 -1.737 1.00 1.00 H new ATOM 0 HH11 ARG A 10 -9.235 -17.876 -1.512 1.00 1.00 H new ATOM 0 HH12 ARG A 10 -10.120 -19.273 -2.134 1.00 1.00 H new ATOM 0 HH21 ARG A 10 -13.166 -17.477 -2.529 1.00 1.00 H new ATOM 0 HH22 ARG A 10 -12.362 -19.039 -2.713 1.00 1.00 H new ATOM 174 N LYS A 11 -5.965 -14.073 0.577 1.00 1.00 N ATOM 175 CA LYS A 11 -5.645 -13.798 1.967 1.00 1.00 C ATOM 176 C LYS A 11 -4.382 -12.936 2.034 1.00 1.00 C ATOM 177 O LYS A 11 -3.291 -13.401 1.709 1.00 1.00 O ATOM 178 CB LYS A 11 -5.543 -15.101 2.762 1.00 1.00 C ATOM 179 CG LYS A 11 -4.313 -15.907 2.338 1.00 1.00 C ATOM 180 CD LYS A 11 -4.358 -17.322 2.919 1.00 1.00 C ATOM 181 CE LYS A 11 -3.576 -17.400 4.232 1.00 1.00 C ATOM 182 NZ LYS A 11 -2.122 -17.481 3.965 1.00 1.00 N ATOM 0 H LYS A 11 -5.410 -14.815 0.151 1.00 1.00 H new ATOM 0 HA LYS A 11 -6.446 -13.228 2.437 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -5.486 -14.878 3.827 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -6.443 -15.696 2.608 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -4.264 -15.958 1.250 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -3.408 -15.401 2.674 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -5.394 -17.616 3.090 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -3.941 -18.028 2.200 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -3.791 -16.523 4.843 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -3.896 -18.272 4.802 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -1.606 -17.533 4.866 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -1.920 -18.331 3.400 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -1.818 -16.636 3.440 1.00 1.00 H new ATOM 195 N THR A 12 -4.573 -11.695 2.458 1.00 1.00 N ATOM 196 CA THR A 12 -3.463 -10.764 2.572 1.00 1.00 C ATOM 197 C THR A 12 -3.305 -10.298 4.021 1.00 1.00 C ATOM 198 O THR A 12 -2.327 -10.641 4.683 1.00 1.00 O ATOM 199 CB THR A 12 -3.705 -9.618 1.588 1.00 1.00 C ATOM 200 OG1 THR A 12 -3.577 -10.228 0.306 1.00 1.00 O ATOM 201 CG2 THR A 12 -2.586 -8.575 1.618 1.00 1.00 C ATOM 0 H THR A 12 -5.480 -11.313 2.727 1.00 1.00 H new ATOM 0 HA THR A 12 -2.518 -11.241 2.312 1.00 1.00 H new ATOM 0 HB THR A 12 -4.656 -9.137 1.818 1.00 1.00 H new ATOM 0 HG1 THR A 12 -3.004 -11.020 0.376 1.00 1.00 H new ATOM 0 HG21 THR A 12 -2.807 -7.784 0.902 1.00 1.00 H new ATOM 0 HG22 THR A 12 -2.513 -8.149 2.618 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.640 -9.049 1.355 1.00 1.00 H new ATOM 209 N VAL A 13 -4.281 -9.524 4.470 1.00 1.00 N ATOM 210 CA VAL A 13 -4.262 -9.007 5.828 1.00 1.00 C ATOM 211 C VAL A 13 -5.687 -8.998 6.385 1.00 1.00 C ATOM 212 O VAL A 13 -6.654 -8.939 5.627 1.00 1.00 O ATOM 213 CB VAL A 13 -3.601 -7.628 5.854 1.00 1.00 C ATOM 214 CG1 VAL A 13 -2.093 -7.739 5.622 1.00 1.00 C ATOM 215 CG2 VAL A 13 -4.246 -6.691 4.831 1.00 1.00 C ATOM 0 H VAL A 13 -5.091 -9.242 3.918 1.00 1.00 H new ATOM 0 HA VAL A 13 -3.664 -9.651 6.474 1.00 1.00 H new ATOM 0 HB VAL A 13 -3.757 -7.200 6.844 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -1.647 -6.745 5.645 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -1.649 -8.354 6.404 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -1.907 -8.197 4.651 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -3.757 -5.718 4.870 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -4.136 -7.112 3.832 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -5.305 -6.575 5.061 1.00 1.00 H new ATOM 225 N LYS A 14 -5.772 -9.057 7.706 1.00 1.00 N ATOM 226 CA LYS A 14 -7.063 -9.055 8.374 1.00 1.00 C ATOM 227 C LYS A 14 -7.200 -7.779 9.206 1.00 1.00 C ATOM 228 O LYS A 14 -6.296 -7.426 9.962 1.00 1.00 O ATOM 229 CB LYS A 14 -7.249 -10.340 9.183 1.00 1.00 C ATOM 230 CG LYS A 14 -6.723 -10.171 10.610 1.00 1.00 C ATOM 231 CD LYS A 14 -7.001 -11.420 11.448 1.00 1.00 C ATOM 232 CE LYS A 14 -5.832 -12.404 11.371 1.00 1.00 C ATOM 233 NZ LYS A 14 -6.104 -13.454 10.364 1.00 1.00 N ATOM 0 H LYS A 14 -4.968 -9.106 8.332 1.00 1.00 H new ATOM 0 HA LYS A 14 -7.871 -9.047 7.642 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -8.305 -10.607 9.210 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -6.725 -11.161 8.693 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -5.651 -9.976 10.586 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -7.194 -9.305 11.075 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -7.173 -11.135 12.486 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -7.912 -11.904 11.095 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -4.917 -11.871 11.112 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -5.669 -12.861 12.347 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -5.222 -13.697 9.869 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -6.480 -14.300 10.838 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -6.802 -13.104 9.677 1.00 1.00 H new ATOM 246 N CYS A 15 -8.338 -7.122 9.040 1.00 1.00 N ATOM 247 CA CYS A 15 -8.606 -5.892 9.767 1.00 1.00 C ATOM 248 C CYS A 15 -9.160 -6.260 11.145 1.00 1.00 C ATOM 249 O CYS A 15 -10.255 -6.811 11.250 1.00 1.00 O ATOM 250 CB CYS A 15 -9.556 -4.974 8.995 1.00 1.00 C ATOM 251 SG CYS A 15 -9.866 -3.446 9.954 1.00 1.00 S ATOM 0 H CYS A 15 -9.086 -7.418 8.413 1.00 1.00 H new ATOM 0 HA CYS A 15 -7.681 -5.328 9.888 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -9.125 -4.724 8.025 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -10.497 -5.490 8.802 1.00 1.00 H new ATOM 256 N PHE A 16 -8.380 -5.939 12.166 1.00 1.00 N ATOM 257 CA PHE A 16 -8.779 -6.229 13.533 1.00 1.00 C ATOM 258 C PHE A 16 -9.640 -5.100 14.103 1.00 1.00 C ATOM 259 O PHE A 16 -9.971 -5.105 15.288 1.00 1.00 O ATOM 260 CB PHE A 16 -7.496 -6.343 14.359 1.00 1.00 C ATOM 261 CG PHE A 16 -7.359 -7.666 15.115 1.00 1.00 C ATOM 262 CD1 PHE A 16 -7.277 -8.837 14.428 1.00 1.00 C ATOM 263 CD2 PHE A 16 -7.319 -7.672 16.475 1.00 1.00 C ATOM 264 CE1 PHE A 16 -7.150 -10.065 15.130 1.00 1.00 C ATOM 265 CE2 PHE A 16 -7.192 -8.899 17.176 1.00 1.00 C ATOM 266 CZ PHE A 16 -7.110 -10.070 16.489 1.00 1.00 C ATOM 0 H PHE A 16 -7.473 -5.481 12.074 1.00 1.00 H new ATOM 0 HA PHE A 16 -9.365 -7.148 13.563 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -6.638 -6.224 13.697 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -7.463 -5.522 15.075 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -7.308 -8.833 13.348 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -7.384 -6.742 17.021 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -7.085 -10.995 14.584 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -7.160 -8.903 18.256 1.00 1.00 H new ATOM 0 HZ PHE A 16 -7.013 -11.004 17.023 1.00 1.00 H new ATOM 276 N ASN A 17 -9.978 -4.159 13.233 1.00 1.00 N ATOM 277 CA ASN A 17 -10.794 -3.026 13.636 1.00 1.00 C ATOM 278 C ASN A 17 -12.263 -3.328 13.333 1.00 1.00 C ATOM 279 O ASN A 17 -13.140 -3.042 14.147 1.00 1.00 O ATOM 280 CB ASN A 17 -10.402 -1.764 12.865 1.00 1.00 C ATOM 281 CG ASN A 17 -10.956 -0.511 13.547 1.00 1.00 C ATOM 282 OD1 ASN A 17 -10.251 0.225 14.217 1.00 1.00 O ATOM 283 ND2 ASN A 17 -12.254 -0.312 13.340 1.00 1.00 N ATOM 0 H ASN A 17 -9.702 -4.158 12.251 1.00 1.00 H new ATOM 0 HA ASN A 17 -10.639 -2.860 14.702 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -9.316 -1.696 12.799 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -10.780 -1.825 11.845 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -12.718 0.497 13.753 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -12.786 -0.968 12.768 1.00 1.00 H new ATOM 290 N CYS A 18 -12.486 -3.902 12.160 1.00 1.00 N ATOM 291 CA CYS A 18 -13.834 -4.246 11.739 1.00 1.00 C ATOM 292 C CYS A 18 -13.983 -5.767 11.802 1.00 1.00 C ATOM 293 O CYS A 18 -15.024 -6.276 12.216 1.00 1.00 O ATOM 294 CB CYS A 18 -14.149 -3.698 10.346 1.00 1.00 C ATOM 295 SG CYS A 18 -12.864 -4.234 9.158 1.00 1.00 S ATOM 0 H CYS A 18 -11.756 -4.138 11.488 1.00 1.00 H new ATOM 0 HA CYS A 18 -14.557 -3.783 12.411 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -15.127 -4.051 10.020 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -14.197 -2.609 10.376 1.00 1.00 H new ATOM 300 N GLY A 19 -12.928 -6.451 11.386 1.00 1.00 N ATOM 301 CA GLY A 19 -12.929 -7.904 11.389 1.00 1.00 C ATOM 302 C GLY A 19 -13.133 -8.456 9.977 1.00 1.00 C ATOM 303 O GLY A 19 -13.612 -9.576 9.808 1.00 1.00 O ATOM 0 H GLY A 19 -12.066 -6.026 11.044 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -11.986 -8.271 11.794 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -13.720 -8.269 12.044 1.00 1.00 H new ATOM 307 N LYS A 20 -12.759 -7.644 8.999 1.00 1.00 N ATOM 308 CA LYS A 20 -12.895 -8.037 7.607 1.00 1.00 C ATOM 309 C LYS A 20 -11.507 -8.129 6.969 1.00 1.00 C ATOM 310 O LYS A 20 -10.627 -7.324 7.271 1.00 1.00 O ATOM 311 CB LYS A 20 -13.847 -7.090 6.874 1.00 1.00 C ATOM 312 CG LYS A 20 -14.927 -7.872 6.122 1.00 1.00 C ATOM 313 CD LYS A 20 -14.343 -8.570 4.892 1.00 1.00 C ATOM 314 CE LYS A 20 -15.250 -8.384 3.674 1.00 1.00 C ATOM 315 NZ LYS A 20 -14.886 -7.151 2.940 1.00 1.00 N ATOM 0 H LYS A 20 -12.362 -6.716 9.143 1.00 1.00 H new ATOM 0 HA LYS A 20 -13.346 -9.026 7.533 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -14.314 -6.413 7.589 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.284 -6.474 6.173 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -15.374 -8.612 6.786 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.724 -7.195 5.816 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -13.353 -8.168 4.677 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -14.218 -9.633 5.098 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -15.163 -9.247 3.013 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -16.291 -8.330 3.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -15.511 -7.040 2.116 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -14.992 -6.329 3.568 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -13.899 -7.217 2.619 1.00 1.00 H new ATOM 328 N GLU A 21 -11.355 -9.116 6.100 1.00 1.00 N ATOM 329 CA GLU A 21 -10.089 -9.324 5.417 1.00 1.00 C ATOM 330 C GLU A 21 -10.029 -8.479 4.143 1.00 1.00 C ATOM 331 O GLU A 21 -11.049 -8.254 3.493 1.00 1.00 O ATOM 332 CB GLU A 21 -9.872 -10.805 5.103 1.00 1.00 C ATOM 333 CG GLU A 21 -10.899 -11.307 4.086 1.00 1.00 C ATOM 334 CD GLU A 21 -12.126 -11.892 4.789 1.00 1.00 C ATOM 335 OE1 GLU A 21 -12.007 -12.425 5.903 1.00 1.00 O ATOM 336 OE2 GLU A 21 -13.234 -11.778 4.138 1.00 1.00 O ATOM 0 H GLU A 21 -12.087 -9.781 5.852 1.00 1.00 H new ATOM 0 HA GLU A 21 -9.284 -9.006 6.080 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -8.865 -10.954 4.712 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -9.947 -11.390 6.020 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -11.204 -10.486 3.437 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -10.444 -12.066 3.449 1.00 1.00 H new ATOM 344 N GLY A 22 -8.823 -8.033 3.823 1.00 1.00 N ATOM 345 CA GLY A 22 -8.616 -7.218 2.639 1.00 1.00 C ATOM 346 C GLY A 22 -7.927 -5.898 2.995 1.00 1.00 C ATOM 347 O GLY A 22 -7.665 -5.075 2.119 1.00 1.00 O ATOM 0 H GLY A 22 -7.979 -8.221 4.364 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -8.010 -7.766 1.918 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -9.574 -7.015 2.161 1.00 1.00 H new ATOM 351 N HIS A 23 -7.655 -5.738 4.281 1.00 1.00 N ATOM 352 CA HIS A 23 -7.003 -4.532 4.764 1.00 1.00 C ATOM 353 C HIS A 23 -6.549 -4.738 6.210 1.00 1.00 C ATOM 354 O HIS A 23 -6.684 -5.832 6.757 1.00 1.00 O ATOM 355 CB HIS A 23 -7.916 -3.316 4.596 1.00 1.00 C ATOM 356 CG HIS A 23 -9.080 -3.285 5.558 1.00 1.00 C ATOM 357 ND1 HIS A 23 -10.145 -4.165 5.476 1.00 1.00 N ATOM 358 CD2 HIS A 23 -9.334 -2.472 6.624 1.00 1.00 C ATOM 359 CE1 HIS A 23 -10.996 -3.884 6.452 1.00 1.00 C ATOM 360 NE2 HIS A 23 -10.491 -2.835 7.162 1.00 1.00 N ATOM 0 H HIS A 23 -7.874 -6.423 5.004 1.00 1.00 H new ATOM 0 HA HIS A 23 -6.114 -4.331 4.166 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -7.325 -2.410 4.727 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -8.300 -3.301 3.576 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -10.256 -4.904 4.782 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -8.700 -1.669 6.971 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -11.926 -4.396 6.650 1.00 1.00 H new ATOM 368 N ILE A 24 -6.021 -3.670 6.789 1.00 1.00 N ATOM 369 CA ILE A 24 -5.546 -3.720 8.161 1.00 1.00 C ATOM 370 C ILE A 24 -6.315 -2.696 8.999 1.00 1.00 C ATOM 371 O ILE A 24 -6.962 -1.803 8.455 1.00 1.00 O ATOM 372 CB ILE A 24 -4.028 -3.539 8.210 1.00 1.00 C ATOM 373 CG1 ILE A 24 -3.579 -2.412 7.277 1.00 1.00 C ATOM 374 CG2 ILE A 24 -3.309 -4.855 7.906 1.00 1.00 C ATOM 375 CD1 ILE A 24 -2.053 -2.323 7.219 1.00 1.00 C ATOM 0 H ILE A 24 -5.912 -2.764 6.333 1.00 1.00 H new ATOM 0 HA ILE A 24 -5.740 -4.700 8.596 1.00 1.00 H new ATOM 0 HB ILE A 24 -3.752 -3.247 9.223 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -3.975 -2.584 6.276 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -3.989 -1.463 7.623 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -2.231 -4.699 7.947 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -3.595 -5.605 8.643 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -3.588 -5.200 6.910 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -1.761 -1.514 6.549 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -1.662 -2.127 8.217 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -1.647 -3.265 6.849 1.00 1.00 H new ATOM 387 N ALA A 25 -6.218 -2.859 10.311 1.00 1.00 N ATOM 388 CA ALA A 25 -6.896 -1.961 11.229 1.00 1.00 C ATOM 389 C ALA A 25 -6.449 -0.524 10.953 1.00 1.00 C ATOM 390 O ALA A 25 -7.255 0.403 11.015 1.00 1.00 O ATOM 391 CB ALA A 25 -6.612 -2.393 12.669 1.00 1.00 C ATOM 0 H ALA A 25 -5.680 -3.600 10.759 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.975 -2.005 11.082 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -7.121 -1.719 13.358 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.974 -3.410 12.822 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -5.538 -2.359 12.854 1.00 1.00 H new ATOM 397 N LYS A 26 -5.166 -0.384 10.653 1.00 1.00 N ATOM 398 CA LYS A 26 -4.602 0.924 10.367 1.00 1.00 C ATOM 399 C LYS A 26 -5.204 1.461 9.066 1.00 1.00 C ATOM 400 O LYS A 26 -5.309 2.672 8.880 1.00 1.00 O ATOM 401 CB LYS A 26 -3.074 0.859 10.356 1.00 1.00 C ATOM 402 CG LYS A 26 -2.466 2.255 10.207 1.00 1.00 C ATOM 403 CD LYS A 26 -1.563 2.590 11.395 1.00 1.00 C ATOM 404 CE LYS A 26 -2.321 3.397 12.451 1.00 1.00 C ATOM 405 NZ LYS A 26 -1.855 4.801 12.463 1.00 1.00 N ATOM 0 H LYS A 26 -4.501 -1.155 10.602 1.00 1.00 H new ATOM 0 HA LYS A 26 -4.862 1.631 11.155 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -2.719 0.401 11.279 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -2.740 0.224 9.536 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -1.891 2.308 9.282 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -3.262 2.996 10.131 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -1.184 1.669 11.839 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -0.698 3.157 11.050 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -3.391 3.364 12.244 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -2.173 2.950 13.434 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -2.380 5.335 13.185 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -0.839 4.828 12.683 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -2.019 5.229 11.529 1.00 1.00 H new ATOM 418 N ASN A 27 -5.583 0.532 8.200 1.00 1.00 N ATOM 419 CA ASN A 27 -6.171 0.896 6.922 1.00 1.00 C ATOM 420 C ASN A 27 -7.696 0.866 7.040 1.00 1.00 C ATOM 421 O ASN A 27 -8.401 0.856 6.032 1.00 1.00 O ATOM 422 CB ASN A 27 -5.762 -0.090 5.826 1.00 1.00 C ATOM 423 CG ASN A 27 -5.730 0.593 4.458 1.00 1.00 C ATOM 424 OD1 ASN A 27 -5.992 1.776 4.319 1.00 1.00 O ATOM 425 ND2 ASN A 27 -5.394 -0.216 3.457 1.00 1.00 N ATOM 0 H ASN A 27 -5.494 -0.472 8.358 1.00 1.00 H new ATOM 0 HA ASN A 27 -5.817 1.893 6.660 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.780 -0.504 6.053 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -6.462 -0.925 5.803 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -5.344 0.145 2.504 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -5.187 -1.197 3.642 1.00 1.00 H new ATOM 432 N CYS A 28 -8.161 0.852 8.281 1.00 1.00 N ATOM 433 CA CYS A 28 -9.590 0.823 8.544 1.00 1.00 C ATOM 434 C CYS A 28 -10.105 2.263 8.560 1.00 1.00 C ATOM 435 O CYS A 28 -9.651 3.080 9.359 1.00 1.00 O ATOM 436 CB CYS A 28 -9.910 0.088 9.847 1.00 1.00 C ATOM 437 SG CYS A 28 -11.698 -0.294 9.927 1.00 1.00 S ATOM 0 H CYS A 28 -7.574 0.860 9.115 1.00 1.00 H new ATOM 0 HA CYS A 28 -10.096 0.266 7.755 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -9.330 -0.833 9.907 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -9.622 0.702 10.701 1.00 1.00 H new ATOM 442 N ARG A 29 -11.047 2.531 7.667 1.00 1.00 N ATOM 443 CA ARG A 29 -11.628 3.859 7.568 1.00 1.00 C ATOM 444 C ARG A 29 -12.865 3.965 8.464 1.00 1.00 C ATOM 445 O ARG A 29 -13.537 4.995 8.480 1.00 1.00 O ATOM 446 CB ARG A 29 -12.023 4.182 6.126 1.00 1.00 C ATOM 447 CG ARG A 29 -12.340 5.670 5.964 1.00 1.00 C ATOM 448 CD ARG A 29 -11.276 6.368 5.114 1.00 1.00 C ATOM 449 NE ARG A 29 -10.057 6.602 5.921 1.00 1.00 N ATOM 450 CZ ARG A 29 -8.996 7.320 5.497 1.00 1.00 C ATOM 451 NH1 ARG A 29 -8.994 7.882 4.270 1.00 1.00 N ATOM 452 NH2 ARG A 29 -7.959 7.465 6.302 1.00 1.00 N ATOM 0 H ARG A 29 -11.422 1.851 7.006 1.00 1.00 H new ATOM 0 HA ARG A 29 -10.875 4.576 7.895 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -11.213 3.904 5.452 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -12.892 3.588 5.842 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -13.318 5.788 5.498 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -12.395 6.143 6.945 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -11.035 5.757 4.244 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -11.662 7.316 4.740 1.00 1.00 H new ATOM 0 HE ARG A 29 -10.017 6.195 6.856 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -9.799 7.766 3.655 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -8.187 8.423 3.958 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -7.969 7.037 7.228 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -7.149 8.004 5.998 1.00 1.00 H new ATOM 465 N ALA A 30 -13.127 2.886 9.186 1.00 1.00 N ATOM 466 CA ALA A 30 -14.270 2.844 10.082 1.00 1.00 C ATOM 467 C ALA A 30 -14.015 3.772 11.271 1.00 1.00 C ATOM 468 O ALA A 30 -12.866 4.025 11.630 1.00 1.00 O ATOM 469 CB ALA A 30 -14.528 1.400 10.514 1.00 1.00 C ATOM 0 H ALA A 30 -12.567 2.034 9.169 1.00 1.00 H new ATOM 0 HA ALA A 30 -15.168 3.197 9.575 1.00 1.00 H new ATOM 0 HB1 ALA A 30 -15.386 1.369 11.186 1.00 1.00 H new ATOM 0 HB2 ALA A 30 -14.733 0.789 9.635 1.00 1.00 H new ATOM 0 HB3 ALA A 30 -13.649 1.012 11.029 1.00 1.00 H new ATOM 475 N PRO A 31 -15.134 4.268 11.864 1.00 1.00 N ATOM 476 CA PRO A 31 -15.043 5.162 13.005 1.00 1.00 C ATOM 477 C PRO A 31 -14.668 4.395 14.275 1.00 1.00 C ATOM 478 O PRO A 31 -15.382 4.455 15.275 1.00 1.00 O ATOM 479 CB PRO A 31 -16.407 5.827 13.094 1.00 1.00 C ATOM 480 CG PRO A 31 -17.353 4.945 12.295 1.00 1.00 C ATOM 481 CD PRO A 31 -16.511 3.990 11.465 1.00 1.00 C ATOM 0 HA PRO A 31 -14.257 5.909 12.892 1.00 1.00 H new ATOM 0 HB2 PRO A 31 -16.733 5.912 14.131 1.00 1.00 H new ATOM 0 HB3 PRO A 31 -16.376 6.837 12.686 1.00 1.00 H new ATOM 0 HG2 PRO A 31 -18.013 4.391 12.962 1.00 1.00 H new ATOM 0 HG3 PRO A 31 -17.988 5.552 11.650 1.00 1.00 H new ATOM 0 HD2 PRO A 31 -16.779 2.952 11.663 1.00 1.00 H new ATOM 0 HD3 PRO A 31 -16.656 4.159 10.398 1.00 1.00 H new ATOM 489 N ARG A 32 -13.548 3.691 14.193 1.00 1.00 N ATOM 490 CA ARG A 32 -13.070 2.913 15.323 1.00 1.00 C ATOM 491 C ARG A 32 -14.024 1.751 15.610 1.00 1.00 C ATOM 492 O ARG A 32 -13.680 0.591 15.384 1.00 1.00 O ATOM 493 CB ARG A 32 -12.944 3.781 16.576 1.00 1.00 C ATOM 494 CG ARG A 32 -11.479 4.111 16.870 1.00 1.00 C ATOM 495 CD ARG A 32 -11.364 5.128 18.007 1.00 1.00 C ATOM 496 NE ARG A 32 -10.519 4.581 19.092 1.00 1.00 N ATOM 497 CZ ARG A 32 -10.950 3.693 20.012 1.00 1.00 C ATOM 498 NH1 ARG A 32 -12.222 3.242 19.986 1.00 1.00 N ATOM 499 NH2 ARG A 32 -10.108 3.270 20.938 1.00 1.00 N ATOM 0 H ARG A 32 -12.958 3.643 13.362 1.00 1.00 H new ATOM 0 HA ARG A 32 -12.085 2.524 15.064 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -13.508 4.704 16.442 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -13.381 3.261 17.428 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -10.944 3.200 17.137 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -11.005 4.508 15.973 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -10.934 6.057 17.633 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -12.355 5.368 18.393 1.00 1.00 H new ATOM 0 HE ARG A 32 -9.550 4.895 19.148 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -12.866 3.572 19.267 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -12.539 2.571 20.685 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -9.148 3.615 20.950 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -10.418 2.599 21.641 1.00 1.00 H new ATOM 512 N LYS A 33 -15.202 2.103 16.102 1.00 1.00 N ATOM 513 CA LYS A 33 -16.208 1.104 16.421 1.00 1.00 C ATOM 514 C LYS A 33 -15.726 0.261 17.603 1.00 1.00 C ATOM 515 O LYS A 33 -14.523 0.111 17.814 1.00 1.00 O ATOM 516 CB LYS A 33 -16.558 0.280 15.181 1.00 1.00 C ATOM 517 CG LYS A 33 -17.563 -0.823 15.520 1.00 1.00 C ATOM 518 CD LYS A 33 -18.948 -0.236 15.801 1.00 1.00 C ATOM 519 CE LYS A 33 -19.797 -1.205 16.625 1.00 1.00 C ATOM 520 NZ LYS A 33 -21.238 -0.970 16.378 1.00 1.00 N ATOM 0 H LYS A 33 -15.483 3.066 16.288 1.00 1.00 H new ATOM 0 HA LYS A 33 -17.137 1.584 16.728 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -16.974 0.932 14.413 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -15.652 -0.163 14.767 1.00 1.00 H new ATOM 0 HG2 LYS A 33 -17.625 -1.530 14.693 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -17.217 -1.380 16.391 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -18.845 0.708 16.336 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -19.451 -0.016 14.860 1.00 1.00 H new ATOM 0 HE2 LYS A 33 -19.540 -2.232 16.367 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -19.578 -1.078 17.685 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 -21.790 -1.763 16.763 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -21.530 -0.087 16.843 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -21.407 -0.895 15.355 1.00 1.00 H new ATOM 533 N LYS A 34 -16.688 -0.269 18.344 1.00 1.00 N ATOM 534 CA LYS A 34 -16.377 -1.093 19.499 1.00 1.00 C ATOM 535 C LYS A 34 -15.754 -0.220 20.590 1.00 1.00 C ATOM 536 O LYS A 34 -15.349 0.912 20.328 1.00 1.00 O ATOM 537 CB LYS A 34 -15.505 -2.282 19.090 1.00 1.00 C ATOM 538 CG LYS A 34 -16.355 -3.534 18.867 1.00 1.00 C ATOM 539 CD LYS A 34 -16.487 -4.344 20.159 1.00 1.00 C ATOM 540 CE LYS A 34 -17.927 -4.817 20.365 1.00 1.00 C ATOM 541 NZ LYS A 34 -17.959 -6.022 21.223 1.00 1.00 N ATOM 0 H LYS A 34 -17.685 -0.143 18.166 1.00 1.00 H new ATOM 0 HA LYS A 34 -17.287 -1.524 19.916 1.00 1.00 H new ATOM 0 HB2 LYS A 34 -14.960 -2.041 18.177 1.00 1.00 H new ATOM 0 HB3 LYS A 34 -14.762 -2.476 19.863 1.00 1.00 H new ATOM 0 HG2 LYS A 34 -17.344 -3.248 18.510 1.00 1.00 H new ATOM 0 HG3 LYS A 34 -15.903 -4.152 18.091 1.00 1.00 H new ATOM 0 HD2 LYS A 34 -15.819 -5.205 20.122 1.00 1.00 H new ATOM 0 HD3 LYS A 34 -16.176 -3.735 21.008 1.00 1.00 H new ATOM 0 HE2 LYS A 34 -18.515 -4.022 20.823 1.00 1.00 H new ATOM 0 HE3 LYS A 34 -18.385 -5.038 19.401 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 -18.907 -6.447 21.189 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 -17.258 -6.710 20.881 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 -17.734 -5.756 22.203 1.00 1.00 H new ATOM 554 N GLY A 35 -15.696 -0.779 21.790 1.00 1.00 N ATOM 555 CA GLY A 35 -15.129 -0.065 22.921 1.00 1.00 C ATOM 556 C GLY A 35 -16.204 0.735 23.660 1.00 1.00 C ATOM 557 O GLY A 35 -16.803 1.647 23.092 1.00 1.00 O ATOM 0 H GLY A 35 -16.032 -1.718 22.003 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -14.663 -0.773 23.606 1.00 1.00 H new ATOM 0 HA3 GLY A 35 -14.344 0.607 22.575 1.00 1.00 H new ATOM 561 N CYS A 36 -16.416 0.364 24.914 1.00 1.00 N ATOM 562 CA CYS A 36 -17.408 1.036 25.736 1.00 1.00 C ATOM 563 C CYS A 36 -16.845 2.396 26.152 1.00 1.00 C ATOM 564 O CYS A 36 -15.851 2.466 26.873 1.00 1.00 O ATOM 565 CB CYS A 36 -17.808 0.189 26.945 1.00 1.00 C ATOM 566 SG CYS A 36 -19.256 0.934 27.780 1.00 1.00 S ATOM 0 H CYS A 36 -15.918 -0.394 25.381 1.00 1.00 H new ATOM 0 HA CYS A 36 -18.322 1.183 25.161 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -18.044 -0.826 26.626 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -16.973 0.118 27.642 1.00 1.00 H new ATOM 571 N TRP A 37 -17.505 3.443 25.680 1.00 1.00 N ATOM 572 CA TRP A 37 -17.083 4.798 25.994 1.00 1.00 C ATOM 573 C TRP A 37 -17.821 5.241 27.260 1.00 1.00 C ATOM 574 O TRP A 37 -17.843 6.427 27.586 1.00 1.00 O ATOM 575 CB TRP A 37 -17.317 5.734 24.807 1.00 1.00 C ATOM 576 CG TRP A 37 -16.031 6.211 24.128 1.00 1.00 C ATOM 577 CD1 TRP A 37 -15.745 7.439 23.674 1.00 1.00 C ATOM 578 CD2 TRP A 37 -14.863 5.413 23.844 1.00 1.00 C ATOM 579 NE1 TRP A 37 -14.482 7.490 23.119 1.00 1.00 N ATOM 580 CE2 TRP A 37 -13.929 6.220 23.226 1.00 1.00 C ATOM 581 CE3 TRP A 37 -14.603 4.056 24.100 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -12.672 5.760 22.813 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -13.344 3.612 23.681 1.00 1.00 C ATOM 584 CH2 TRP A 37 -12.392 4.411 23.058 1.00 1.00 C ATOM 0 H TRP A 37 -18.329 3.381 25.082 1.00 1.00 H new ATOM 0 HA TRP A 37 -16.011 4.834 26.185 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -17.936 5.222 24.070 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -17.880 6.603 25.148 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -16.417 8.282 23.735 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -14.037 8.310 22.706 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -15.319 3.407 24.582 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -11.958 6.411 22.332 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -13.094 2.576 23.854 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -11.441 3.992 22.764 1.00 1.00 H new ATOM 595 N LYS A 38 -18.406 4.265 27.938 1.00 1.00 N ATOM 596 CA LYS A 38 -19.142 4.539 29.160 1.00 1.00 C ATOM 597 C LYS A 38 -18.306 4.100 30.363 1.00 1.00 C ATOM 598 O LYS A 38 -18.213 4.821 31.355 1.00 1.00 O ATOM 599 CB LYS A 38 -20.529 3.895 29.106 1.00 1.00 C ATOM 600 CG LYS A 38 -21.468 4.528 30.135 1.00 1.00 C ATOM 601 CD LYS A 38 -22.671 5.181 29.452 1.00 1.00 C ATOM 602 CE LYS A 38 -22.355 6.622 29.047 1.00 1.00 C ATOM 603 NZ LYS A 38 -23.308 7.092 28.016 1.00 1.00 N ATOM 0 H LYS A 38 -18.385 3.283 27.664 1.00 1.00 H new ATOM 0 HA LYS A 38 -19.317 5.609 29.267 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -20.949 4.010 28.107 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -20.445 2.825 29.295 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -21.812 3.767 30.835 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -20.926 5.274 30.716 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -22.950 4.604 28.570 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -23.528 5.168 30.126 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -22.406 7.271 29.921 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -21.336 6.683 28.664 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -23.079 8.072 27.753 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -23.239 6.483 27.176 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -24.276 7.052 28.394 1.00 1.00 H new ATOM 616 N CYS A 39 -17.720 2.918 30.236 1.00 1.00 N ATOM 617 CA CYS A 39 -16.895 2.374 31.301 1.00 1.00 C ATOM 618 C CYS A 39 -15.432 2.435 30.855 1.00 1.00 C ATOM 619 O CYS A 39 -14.526 2.454 31.687 1.00 1.00 O ATOM 620 CB CYS A 39 -17.319 0.952 31.675 1.00 1.00 C ATOM 621 SG CYS A 39 -17.397 -0.092 30.174 1.00 1.00 S ATOM 0 H CYS A 39 -17.800 2.322 29.412 1.00 1.00 H new ATOM 0 HA CYS A 39 -17.023 2.970 32.204 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -16.611 0.528 32.387 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -18.292 0.971 32.166 1.00 1.00 H new ATOM 626 N GLY A 40 -15.248 2.464 29.543 1.00 1.00 N ATOM 627 CA GLY A 40 -13.911 2.522 28.977 1.00 1.00 C ATOM 628 C GLY A 40 -13.352 1.117 28.745 1.00 1.00 C ATOM 629 O GLY A 40 -12.164 0.955 28.472 1.00 1.00 O ATOM 0 H GLY A 40 -16.002 2.448 28.856 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -13.935 3.068 28.034 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -13.252 3.073 29.648 1.00 1.00 H new ATOM 633 N LYS A 41 -14.236 0.136 28.863 1.00 1.00 N ATOM 634 CA LYS A 41 -13.845 -1.250 28.670 1.00 1.00 C ATOM 635 C LYS A 41 -13.806 -1.561 27.172 1.00 1.00 C ATOM 636 O LYS A 41 -14.831 -1.495 26.494 1.00 1.00 O ATOM 637 CB LYS A 41 -14.760 -2.181 29.468 1.00 1.00 C ATOM 638 CG LYS A 41 -13.960 -3.307 30.124 1.00 1.00 C ATOM 639 CD LYS A 41 -13.250 -2.812 31.386 1.00 1.00 C ATOM 640 CE LYS A 41 -11.739 -2.721 31.165 1.00 1.00 C ATOM 641 NZ LYS A 41 -11.018 -2.868 32.450 1.00 1.00 N ATOM 0 H LYS A 41 -15.221 0.274 29.090 1.00 1.00 H new ATOM 0 HA LYS A 41 -12.840 -1.420 29.057 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -15.286 -1.611 30.233 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -15.518 -2.605 28.809 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -14.626 -4.132 30.377 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -13.226 -3.695 29.418 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -13.640 -1.833 31.667 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -13.460 -3.488 32.215 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -11.419 -3.498 30.471 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -11.489 -1.763 30.708 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -9.994 -2.804 32.283 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -11.311 -2.111 33.101 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -11.243 -3.792 32.870 1.00 1.00 H new ATOM 654 N GLU A 42 -12.614 -1.892 26.699 1.00 1.00 N ATOM 655 CA GLU A 42 -12.428 -2.213 25.295 1.00 1.00 C ATOM 656 C GLU A 42 -12.859 -3.655 25.018 1.00 1.00 C ATOM 657 O GLU A 42 -12.021 -4.552 24.941 1.00 1.00 O ATOM 658 CB GLU A 42 -10.978 -1.982 24.866 1.00 1.00 C ATOM 659 CG GLU A 42 -10.021 -2.864 25.671 1.00 1.00 C ATOM 660 CD GLU A 42 -8.801 -2.067 26.136 1.00 1.00 C ATOM 661 OE1 GLU A 42 -7.668 -2.386 25.747 1.00 1.00 O ATOM 662 OE2 GLU A 42 -9.062 -1.085 26.930 1.00 1.00 O ATOM 0 H GLU A 42 -11.766 -1.945 27.264 1.00 1.00 H new ATOM 0 HA GLU A 42 -13.057 -1.547 24.705 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -10.871 -2.198 23.803 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -10.716 -0.933 25.006 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -10.541 -3.277 26.535 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -9.698 -3.707 25.061 1.00 1.00 H new ATOM 670 N GLY A 43 -14.164 -3.832 24.877 1.00 1.00 N ATOM 671 CA GLY A 43 -14.716 -5.150 24.611 1.00 1.00 C ATOM 672 C GLY A 43 -16.225 -5.074 24.373 1.00 1.00 C ATOM 673 O GLY A 43 -16.695 -5.314 23.262 1.00 1.00 O ATOM 0 H GLY A 43 -14.856 -3.085 24.942 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -14.228 -5.583 23.738 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -14.510 -5.811 25.453 1.00 1.00 H new ATOM 677 N HIS A 44 -16.944 -4.741 25.435 1.00 1.00 N ATOM 678 CA HIS A 44 -18.390 -4.631 25.356 1.00 1.00 C ATOM 679 C HIS A 44 -18.773 -3.227 24.883 1.00 1.00 C ATOM 680 O HIS A 44 -17.971 -2.299 24.969 1.00 1.00 O ATOM 681 CB HIS A 44 -19.038 -5.004 26.691 1.00 1.00 C ATOM 682 CG HIS A 44 -18.844 -3.973 27.777 1.00 1.00 C ATOM 683 ND1 HIS A 44 -17.794 -4.021 28.677 1.00 1.00 N ATOM 684 CD2 HIS A 44 -19.575 -2.867 28.097 1.00 1.00 C ATOM 685 CE1 HIS A 44 -17.899 -2.987 29.498 1.00 1.00 C ATOM 686 NE2 HIS A 44 -19.004 -2.273 29.137 1.00 1.00 N ATOM 0 H HIS A 44 -16.551 -4.544 26.355 1.00 1.00 H new ATOM 0 HA HIS A 44 -18.772 -5.341 24.623 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -20.106 -5.156 26.535 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -18.627 -5.955 27.030 1.00 1.00 H new ATOM 0 HD1 HIS A 44 -17.063 -4.732 28.704 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -20.468 -2.531 27.590 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -17.228 -2.751 30.310 1.00 1.00 H new ATOM 694 N GLN A 45 -20.000 -3.115 24.395 1.00 1.00 N ATOM 695 CA GLN A 45 -20.499 -1.840 23.908 1.00 1.00 C ATOM 696 C GLN A 45 -21.615 -1.325 24.819 1.00 1.00 C ATOM 697 O GLN A 45 -21.898 -1.920 25.858 1.00 1.00 O ATOM 698 CB GLN A 45 -20.981 -1.956 22.461 1.00 1.00 C ATOM 699 CG GLN A 45 -19.838 -1.686 21.479 1.00 1.00 C ATOM 700 CD GLN A 45 -20.268 -1.987 20.042 1.00 1.00 C ATOM 701 OE1 GLN A 45 -19.902 -2.992 19.454 1.00 1.00 O ATOM 702 NE2 GLN A 45 -21.064 -1.064 19.511 1.00 1.00 N ATOM 0 H GLN A 45 -20.663 -3.887 24.326 1.00 1.00 H new ATOM 0 HA GLN A 45 -19.681 -1.120 23.926 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -21.386 -2.953 22.288 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -21.791 -1.248 22.286 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -19.524 -0.645 21.558 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -18.976 -2.300 21.741 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -21.332 -0.246 20.058 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -21.406 -1.174 18.556 1.00 1.00 H new ATOM 711 N MET A 46 -22.220 -0.225 24.395 1.00 1.00 N ATOM 712 CA MET A 46 -23.300 0.377 25.159 1.00 1.00 C ATOM 713 C MET A 46 -24.477 -0.590 25.300 1.00 1.00 C ATOM 714 O MET A 46 -25.124 -0.638 26.345 1.00 1.00 O ATOM 715 CB MET A 46 -23.769 1.654 24.461 1.00 1.00 C ATOM 716 CG MET A 46 -23.410 2.893 25.284 1.00 1.00 C ATOM 717 SD MET A 46 -24.886 3.606 25.991 1.00 1.00 S ATOM 718 CE MET A 46 -25.384 4.677 24.653 1.00 1.00 C ATOM 0 H MET A 46 -21.983 0.265 23.532 1.00 1.00 H new ATOM 0 HA MET A 46 -22.927 0.613 26.156 1.00 1.00 H new ATOM 0 HB2 MET A 46 -23.310 1.723 23.475 1.00 1.00 H new ATOM 0 HB3 MET A 46 -24.848 1.614 24.309 1.00 1.00 H new ATOM 0 HG2 MET A 46 -22.711 2.624 26.076 1.00 1.00 H new ATOM 0 HG3 MET A 46 -22.909 3.626 24.652 1.00 1.00 H new ATOM 0 HE1 MET A 46 -26.298 5.203 24.929 1.00 1.00 H new ATOM 0 HE2 MET A 46 -24.594 5.401 24.453 1.00 1.00 H new ATOM 0 HE3 MET A 46 -25.565 4.081 23.758 1.00 1.00 H new ATOM 728 N LYS A 47 -24.719 -1.337 24.233 1.00 1.00 N ATOM 729 CA LYS A 47 -25.807 -2.300 24.225 1.00 1.00 C ATOM 730 C LYS A 47 -25.513 -3.404 25.243 1.00 1.00 C ATOM 731 O LYS A 47 -26.421 -4.113 25.674 1.00 1.00 O ATOM 732 CB LYS A 47 -26.050 -2.821 22.807 1.00 1.00 C ATOM 733 CG LYS A 47 -27.473 -3.363 22.659 1.00 1.00 C ATOM 734 CD LYS A 47 -27.508 -4.878 22.874 1.00 1.00 C ATOM 735 CE LYS A 47 -28.776 -5.296 23.622 1.00 1.00 C ATOM 736 NZ LYS A 47 -28.727 -4.830 25.026 1.00 1.00 N ATOM 0 H LYS A 47 -24.180 -1.295 23.368 1.00 1.00 H new ATOM 0 HA LYS A 47 -26.739 -1.824 24.530 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -25.886 -2.019 22.088 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -25.331 -3.608 22.577 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -28.129 -2.875 23.380 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -27.856 -3.124 21.667 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -27.465 -5.387 21.911 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -26.629 -5.189 23.438 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -29.652 -4.880 23.125 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -28.880 -6.381 23.596 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -29.289 -5.469 25.624 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -27.741 -4.825 25.356 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -29.117 -3.868 25.086 1.00 1.00 H new ATOM 749 N ASP A 48 -24.242 -3.514 25.599 1.00 1.00 N ATOM 750 CA ASP A 48 -23.817 -4.519 26.559 1.00 1.00 C ATOM 751 C ASP A 48 -23.163 -3.829 27.757 1.00 1.00 C ATOM 752 O ASP A 48 -22.491 -4.475 28.559 1.00 1.00 O ATOM 753 CB ASP A 48 -22.790 -5.470 25.942 1.00 1.00 C ATOM 754 CG ASP A 48 -23.361 -6.791 25.422 1.00 1.00 C ATOM 755 OD1 ASP A 48 -24.431 -6.821 24.796 1.00 1.00 O ATOM 756 OD2 ASP A 48 -22.651 -7.834 25.686 1.00 1.00 O ATOM 0 H ASP A 48 -23.492 -2.923 25.240 1.00 1.00 H new ATOM 0 HA ASP A 48 -24.696 -5.087 26.865 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -22.292 -4.958 25.119 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -22.027 -5.690 26.689 1.00 1.00 H new ATOM 762 N CYS A 49 -23.383 -2.525 27.842 1.00 1.00 N ATOM 763 CA CYS A 49 -22.824 -1.740 28.929 1.00 1.00 C ATOM 764 C CYS A 49 -23.799 -1.789 30.108 1.00 1.00 C ATOM 765 O CYS A 49 -24.867 -1.181 30.059 1.00 1.00 O ATOM 766 CB CYS A 49 -22.524 -0.304 28.495 1.00 1.00 C ATOM 767 SG CYS A 49 -21.720 0.608 29.862 1.00 1.00 S ATOM 0 H CYS A 49 -23.941 -1.992 27.175 1.00 1.00 H new ATOM 0 HA CYS A 49 -21.867 -2.165 29.232 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -21.876 -0.308 27.619 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -23.447 0.198 28.206 1.00 1.00 H new ATOM 772 N THR A 50 -23.396 -2.517 31.138 1.00 1.00 N ATOM 773 CA THR A 50 -24.220 -2.652 32.327 1.00 1.00 C ATOM 774 C THR A 50 -24.107 -1.401 33.200 1.00 1.00 C ATOM 775 O THR A 50 -24.736 -1.316 34.253 1.00 1.00 O ATOM 776 CB THR A 50 -23.803 -3.936 33.048 1.00 1.00 C ATOM 777 OG1 THR A 50 -24.684 -4.008 34.166 1.00 1.00 O ATOM 778 CG2 THR A 50 -22.412 -3.829 33.676 1.00 1.00 C ATOM 0 H THR A 50 -22.509 -3.020 31.174 1.00 1.00 H new ATOM 0 HA THR A 50 -25.276 -2.735 32.069 1.00 1.00 H new ATOM 0 HB THR A 50 -23.821 -4.769 32.345 1.00 1.00 H new ATOM 0 HG1 THR A 50 -25.024 -3.112 34.373 1.00 1.00 H new ATOM 0 HG21 THR A 50 -22.165 -4.766 34.175 1.00 1.00 H new ATOM 0 HG22 THR A 50 -21.676 -3.627 32.898 1.00 1.00 H new ATOM 0 HG23 THR A 50 -22.403 -3.017 34.404 1.00 1.00 H new ATOM 786 N GLU A 51 -23.301 -0.461 32.729 1.00 1.00 N ATOM 787 CA GLU A 51 -23.098 0.782 33.453 1.00 1.00 C ATOM 788 C GLU A 51 -24.395 1.592 33.492 1.00 1.00 C ATOM 789 O GLU A 51 -24.913 1.890 34.567 1.00 1.00 O ATOM 790 CB GLU A 51 -21.961 1.598 32.834 1.00 1.00 C ATOM 791 CG GLU A 51 -21.352 2.556 33.860 1.00 1.00 C ATOM 792 CD GLU A 51 -19.849 2.313 34.013 1.00 1.00 C ATOM 793 OE1 GLU A 51 -19.040 3.164 33.614 1.00 1.00 O ATOM 794 OE2 GLU A 51 -19.531 1.193 34.569 1.00 1.00 O ATOM 0 H GLU A 51 -22.781 -0.535 31.855 1.00 1.00 H new ATOM 0 HA GLU A 51 -22.813 0.540 34.477 1.00 1.00 H new ATOM 0 HB2 GLU A 51 -21.190 0.926 32.456 1.00 1.00 H new ATOM 0 HB3 GLU A 51 -22.337 2.164 31.981 1.00 1.00 H new ATOM 0 HG2 GLU A 51 -21.528 3.586 33.550 1.00 1.00 H new ATOM 0 HG3 GLU A 51 -21.845 2.424 34.823 1.00 1.00 H new ATOM 802 N ARG A 52 -24.883 1.926 32.306 1.00 1.00 N ATOM 803 CA ARG A 52 -26.110 2.696 32.191 1.00 1.00 C ATOM 804 C ARG A 52 -27.302 1.870 32.678 1.00 1.00 C ATOM 805 O ARG A 52 -27.920 1.147 31.898 1.00 1.00 O ATOM 806 CB ARG A 52 -26.355 3.128 30.744 1.00 1.00 C ATOM 807 CG ARG A 52 -27.423 4.221 30.672 1.00 1.00 C ATOM 808 CD ARG A 52 -26.784 5.609 30.599 1.00 1.00 C ATOM 809 NE ARG A 52 -26.398 6.061 31.955 1.00 1.00 N ATOM 810 CZ ARG A 52 -25.512 7.049 32.200 1.00 1.00 C ATOM 811 NH1 ARG A 52 -24.913 7.700 31.180 1.00 1.00 N ATOM 812 NH2 ARG A 52 -25.242 7.371 33.451 1.00 1.00 N ATOM 0 H ARG A 52 -24.451 1.677 31.416 1.00 1.00 H new ATOM 0 HA ARG A 52 -26.003 3.586 32.811 1.00 1.00 H new ATOM 0 HB2 ARG A 52 -25.426 3.493 30.307 1.00 1.00 H new ATOM 0 HB3 ARG A 52 -26.669 2.268 30.152 1.00 1.00 H new ATOM 0 HG2 ARG A 52 -28.054 4.061 29.798 1.00 1.00 H new ATOM 0 HG3 ARG A 52 -28.070 4.160 31.547 1.00 1.00 H new ATOM 0 HD2 ARG A 52 -25.907 5.581 29.953 1.00 1.00 H new ATOM 0 HD3 ARG A 52 -27.484 6.318 30.156 1.00 1.00 H new ATOM 0 HE ARG A 52 -26.829 5.596 32.754 1.00 1.00 H new ATOM 0 HH11 ARG A 52 -25.129 7.446 30.216 1.00 1.00 H new ATOM 0 HH12 ARG A 52 -24.244 8.446 31.373 1.00 1.00 H new ATOM 0 HH21 ARG A 52 -25.701 6.875 34.216 1.00 1.00 H new ATOM 0 HH22 ARG A 52 -24.575 8.115 33.653 1.00 1.00 H new ATOM 825 N GLN A 53 -27.589 2.006 33.964 1.00 1.00 N ATOM 826 CA GLN A 53 -28.696 1.281 34.564 1.00 1.00 C ATOM 827 C GLN A 53 -29.098 1.930 35.890 1.00 1.00 C ATOM 828 O GLN A 53 -28.311 1.960 36.835 1.00 1.00 O ATOM 829 CB GLN A 53 -28.343 -0.195 34.761 1.00 1.00 C ATOM 830 CG GLN A 53 -28.773 -1.027 33.551 1.00 1.00 C ATOM 831 CD GLN A 53 -29.294 -2.398 33.986 1.00 1.00 C ATOM 832 OE1 GLN A 53 -28.759 -3.042 34.874 1.00 1.00 O ATOM 833 NE2 GLN A 53 -30.367 -2.808 33.314 1.00 1.00 N ATOM 0 H GLN A 53 -27.074 2.607 34.607 1.00 1.00 H new ATOM 0 HA GLN A 53 -29.547 1.329 33.885 1.00 1.00 H new ATOM 0 HB2 GLN A 53 -27.269 -0.298 34.915 1.00 1.00 H new ATOM 0 HB3 GLN A 53 -28.832 -0.573 35.659 1.00 1.00 H new ATOM 0 HG2 GLN A 53 -29.549 -0.498 32.998 1.00 1.00 H new ATOM 0 HG3 GLN A 53 -27.929 -1.153 32.873 1.00 1.00 H new ATOM 0 HE21 GLN A 53 -30.766 -2.220 32.582 1.00 1.00 H new ATOM 0 HE22 GLN A 53 -30.791 -3.710 33.531 1.00 1.00 H new ATOM 842 N ALA A 54 -30.324 2.433 35.918 1.00 1.00 N ATOM 843 CA ALA A 54 -30.840 3.079 37.113 1.00 1.00 C ATOM 844 C ALA A 54 -30.014 4.332 37.407 1.00 1.00 C ATOM 845 O ALA A 54 -28.840 4.405 37.047 1.00 1.00 O ATOM 846 CB ALA A 54 -30.828 2.086 38.277 1.00 1.00 C ATOM 0 H ALA A 54 -30.974 2.406 35.133 1.00 1.00 H new ATOM 0 HA ALA A 54 -31.873 3.393 36.964 1.00 1.00 H new ATOM 0 HB1 ALA A 54 -31.215 2.571 39.173 1.00 1.00 H new ATOM 0 HB2 ALA A 54 -31.453 1.228 38.030 1.00 1.00 H new ATOM 0 HB3 ALA A 54 -29.807 1.750 38.458 1.00 1.00 H new ATOM 852 N ASN A 55 -30.659 5.289 38.058 1.00 1.00 N ATOM 853 CA ASN A 55 -29.999 6.535 38.405 1.00 1.00 C ATOM 854 C ASN A 55 -30.990 7.449 39.129 1.00 1.00 C ATOM 855 O ASN A 55 -31.820 6.978 39.905 1.00 1.00 O ATOM 856 CB ASN A 55 -29.510 7.266 37.153 1.00 1.00 C ATOM 857 CG ASN A 55 -30.686 7.684 36.268 1.00 1.00 C ATOM 858 OD1 ASN A 55 -31.374 6.867 35.679 1.00 1.00 O ATOM 859 ND2 ASN A 55 -30.876 8.999 36.207 1.00 1.00 N ATOM 0 H ASN A 55 -31.633 5.226 38.354 1.00 1.00 H new ATOM 0 HA ASN A 55 -29.146 6.299 39.041 1.00 1.00 H new ATOM 0 HB2 ASN A 55 -28.937 8.147 37.442 1.00 1.00 H new ATOM 0 HB3 ASN A 55 -28.838 6.619 36.589 1.00 1.00 H new ATOM 0 HD21 ASN A 55 -31.635 9.379 35.642 1.00 1.00 H new ATOM 0 HD22 ASN A 55 -30.263 9.628 36.726 1.00 1.00 H new TER 866 ASN A 55 HETATM 867 ZN ZN A 56 -11.564 -2.306 8.816 1.00 1.00 ZN HETATM 868 ZN ZN A 57 -19.667 -0.415 29.658 1.00 1.00 ZN