USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 459 hydrogens (18 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 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD Single : A 1 ILE N :NH3+ -110:sc= 0.0386 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 2.18 K(o=2.2,f=-10!) USER MOD Single : A 3 LYS NZ :NH3+ -161:sc= 1.21 (180deg=1.17) USER MOD Single : A 5 ASN : amide:sc= 0.181 X(o=0.18,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.716 X(o=-0.72,f=-0.86) USER MOD Single : A 9 GLN : amide:sc= 1.07 K(o=1.1,f=-2.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -170:sc= 0.456 USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= 1.12 (180deg=0.789) USER MOD Single : A 17 ASN : amide:sc= 0.422 K(o=0.42,f=-1.6) USER MOD Single : A 20 LYS NZ :NH3+ 150:sc= 1.55 (180deg=0.486) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.324 K(o=0.32,f=-5.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 158:sc= 0.635 (180deg=0.358) USER MOD Single : A 41 LYS NZ :NH3+ 159:sc= 1.14 (180deg=0.814) USER MOD Single : A 45 GLN : amide:sc= 0.228 K(o=0.23,f=-1.5) USER MOD Single : A 46 MET CE :methyl -170:sc=-0.00726 (180deg=-0.119) USER MOD Single : A 47 LYS NZ :NH3+ -159:sc= 0.278 (180deg=0.12) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.131 USER MOD Single : A 53 GLN : amide:sc= 1.13 K(o=1.1,f=-0.4) USER MOD Single : A 55 ASN : amide:sc= -0.0934 X(o=-0.093,f=-0.049) USER MOD Single : A 103 1HF O4 : rot 180:sc= 0 USER MOD Single : A 104 1HF O4 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.929 -16.979 29.875 1.00 0.00 N ATOM 2 CA ILE A 1 -3.031 -16.120 29.352 1.00 0.00 C ATOM 3 C ILE A 1 -2.823 -14.653 29.761 1.00 0.00 C ATOM 4 O ILE A 1 -2.254 -14.385 30.820 1.00 0.00 O ATOM 5 CB ILE A 1 -4.429 -16.669 29.756 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.597 -15.997 29.009 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.696 -16.590 31.273 1.00 0.00 C ATOM 8 CD1 ILE A 1 -5.548 -16.090 27.475 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.335 -17.301 29.085 1.00 0.00 H new ATOM 0 H2 ILE A 1 -1.350 -16.432 30.543 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.333 -17.804 30.362 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.000 -16.152 28.263 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.389 -17.717 29.458 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.530 -16.445 29.352 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.626 -14.944 29.290 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.687 -16.988 31.489 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.946 -17.175 31.805 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.644 -15.551 31.598 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.416 -15.585 27.052 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.638 -15.614 27.110 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.555 -17.137 27.174 1.00 0.00 H new ATOM 22 N GLN A 2 -3.263 -13.698 28.935 1.00 0.00 N ATOM 23 CA GLN A 2 -3.267 -12.256 29.226 1.00 0.00 C ATOM 24 C GLN A 2 -4.577 -11.628 28.717 1.00 0.00 C ATOM 25 O GLN A 2 -5.221 -12.166 27.814 1.00 0.00 O ATOM 26 CB GLN A 2 -2.073 -11.562 28.539 1.00 0.00 C ATOM 27 CG GLN A 2 -0.700 -11.943 29.115 1.00 0.00 C ATOM 28 CD GLN A 2 0.426 -11.185 28.417 1.00 0.00 C ATOM 29 OE1 GLN A 2 0.803 -10.086 28.807 1.00 0.00 O ATOM 30 NE2 GLN A 2 1.000 -11.718 27.361 1.00 0.00 N ATOM 0 H GLN A 2 -3.640 -13.913 28.012 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.185 -12.121 30.304 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.088 -11.806 27.477 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.200 -10.482 28.620 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -0.679 -11.727 30.183 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.542 -13.016 29.004 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.698 -12.632 27.023 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.747 -11.218 26.880 1.00 0.00 H new ATOM 39 N LYS A 3 -4.957 -10.462 29.254 1.00 0.00 N ATOM 40 CA LYS A 3 -6.123 -9.693 28.776 1.00 0.00 C ATOM 41 C LYS A 3 -5.957 -9.149 27.337 1.00 0.00 C ATOM 42 O LYS A 3 -6.956 -8.933 26.643 1.00 0.00 O ATOM 43 CB LYS A 3 -6.414 -8.544 29.761 1.00 0.00 C ATOM 44 CG LYS A 3 -6.933 -9.027 31.123 1.00 0.00 C ATOM 45 CD LYS A 3 -7.185 -7.831 32.053 1.00 0.00 C ATOM 46 CE LYS A 3 -7.713 -8.311 33.410 1.00 0.00 C ATOM 47 NZ LYS A 3 -7.959 -7.173 34.331 1.00 0.00 N ATOM 0 H LYS A 3 -4.467 -10.021 30.033 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.968 -10.380 28.737 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.503 -7.965 29.912 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.149 -7.872 29.318 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.855 -9.592 30.989 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.208 -9.703 31.577 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.261 -7.270 32.193 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.904 -7.152 31.595 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.638 -8.870 33.265 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.994 -8.996 33.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.000 -7.521 35.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.188 -6.481 34.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.862 -6.718 34.088 1.00 0.00 H new ATOM 61 N GLY A 4 -4.713 -8.941 26.881 1.00 0.00 N ATOM 62 CA GLY A 4 -4.348 -8.542 25.509 1.00 0.00 C ATOM 63 C GLY A 4 -3.694 -9.673 24.709 1.00 0.00 C ATOM 64 O GLY A 4 -3.174 -10.631 25.278 1.00 0.00 O ATOM 0 H GLY A 4 -3.897 -9.050 27.483 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.242 -8.204 24.985 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.665 -7.694 25.553 1.00 0.00 H new ATOM 68 N ASN A 5 -3.692 -9.544 23.378 1.00 0.00 N ATOM 69 CA ASN A 5 -3.086 -10.520 22.456 1.00 0.00 C ATOM 70 C ASN A 5 -1.543 -10.538 22.528 1.00 0.00 C ATOM 71 O ASN A 5 -0.922 -11.603 22.483 1.00 0.00 O ATOM 72 CB ASN A 5 -3.564 -10.190 21.031 1.00 0.00 C ATOM 73 CG ASN A 5 -2.993 -11.155 19.993 1.00 0.00 C ATOM 74 OD1 ASN A 5 -3.422 -12.296 19.878 1.00 0.00 O ATOM 75 ND2 ASN A 5 -2.001 -10.736 19.224 1.00 0.00 N ATOM 0 H ASN A 5 -4.116 -8.749 22.901 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.406 -11.520 22.749 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.653 -10.226 20.997 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.270 -9.171 20.778 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.591 -11.364 18.533 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.646 -9.785 19.323 1.00 0.00 H new ATOM 82 N PHE A 6 -0.934 -9.352 22.641 1.00 0.00 N ATOM 83 CA PHE A 6 0.512 -9.135 22.780 1.00 0.00 C ATOM 84 C PHE A 6 0.899 -9.034 24.270 1.00 0.00 C ATOM 85 O PHE A 6 0.090 -9.362 25.143 1.00 0.00 O ATOM 86 CB PHE A 6 0.873 -7.861 21.988 1.00 0.00 C ATOM 87 CG PHE A 6 0.385 -7.873 20.549 1.00 0.00 C ATOM 88 CD1 PHE A 6 1.106 -8.577 19.566 1.00 0.00 C ATOM 89 CD2 PHE A 6 -0.809 -7.211 20.196 1.00 0.00 C ATOM 90 CE1 PHE A 6 0.641 -8.614 18.239 1.00 0.00 C ATOM 91 CE2 PHE A 6 -1.274 -7.250 18.870 1.00 0.00 C ATOM 92 CZ PHE A 6 -0.548 -7.950 17.890 1.00 0.00 C ATOM 0 H PHE A 6 -1.459 -8.477 22.638 1.00 0.00 H new ATOM 0 HA PHE A 6 1.077 -9.975 22.376 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.450 -6.996 22.498 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.956 -7.736 21.993 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.019 -9.090 19.831 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.368 -6.672 20.947 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.198 -9.153 17.487 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.189 -6.742 18.604 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.903 -7.977 16.871 1.00 0.00 H new ATOM 102 N ARG A 7 2.110 -8.546 24.589 1.00 0.00 N ATOM 103 CA ARG A 7 2.457 -8.189 25.973 1.00 0.00 C ATOM 104 C ARG A 7 1.470 -7.136 26.490 1.00 0.00 C ATOM 105 O ARG A 7 1.259 -6.104 25.851 1.00 0.00 O ATOM 106 CB ARG A 7 3.877 -7.627 26.104 1.00 0.00 C ATOM 107 CG ARG A 7 5.003 -8.644 25.881 1.00 0.00 C ATOM 108 CD ARG A 7 6.321 -7.978 26.294 1.00 0.00 C ATOM 109 NE ARG A 7 7.486 -8.854 26.105 1.00 0.00 N ATOM 110 CZ ARG A 7 8.735 -8.538 26.431 1.00 0.00 C ATOM 111 NH1 ARG A 7 9.039 -7.382 26.988 1.00 0.00 N ATOM 112 NH2 ARG A 7 9.708 -9.393 26.198 1.00 0.00 N ATOM 0 H ARG A 7 2.858 -8.391 23.913 1.00 0.00 H new ATOM 0 HA ARG A 7 2.404 -9.106 26.559 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.996 -6.814 25.388 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.990 -7.196 27.099 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.828 -9.544 26.471 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.040 -8.950 24.836 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.460 -7.066 25.713 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.261 -7.682 27.341 1.00 0.00 H new ATOM 0 HE ARG A 7 7.324 -9.773 25.693 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.305 -6.700 27.181 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.008 -7.170 27.226 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.502 -10.295 25.768 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.668 -9.154 26.447 1.00 0.00 H new ATOM 126 N ASN A 8 0.862 -7.413 27.637 1.00 0.00 N ATOM 127 CA ASN A 8 -0.164 -6.573 28.262 1.00 0.00 C ATOM 128 C ASN A 8 -0.145 -6.659 29.801 1.00 0.00 C ATOM 129 O ASN A 8 -0.566 -5.723 30.476 1.00 0.00 O ATOM 130 CB ASN A 8 -1.521 -7.009 27.684 1.00 0.00 C ATOM 131 CG ASN A 8 -2.691 -6.249 28.293 1.00 0.00 C ATOM 132 OD1 ASN A 8 -3.416 -6.771 29.126 1.00 0.00 O ATOM 133 ND2 ASN A 8 -2.893 -5.003 27.914 1.00 0.00 N ATOM 0 H ASN A 8 1.072 -8.252 28.177 1.00 0.00 H new ATOM 0 HA ASN A 8 0.031 -5.525 28.037 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.517 -6.857 26.605 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.658 -8.077 27.855 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.660 -4.465 28.317 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.282 -4.576 27.218 1.00 0.00 H new ATOM 140 N GLN A 9 0.350 -7.769 30.356 1.00 0.00 N ATOM 141 CA GLN A 9 0.500 -8.007 31.795 1.00 0.00 C ATOM 142 C GLN A 9 1.869 -8.646 32.101 1.00 0.00 C ATOM 143 O GLN A 9 2.500 -8.303 33.102 1.00 0.00 O ATOM 144 CB GLN A 9 -0.640 -8.927 32.280 1.00 0.00 C ATOM 145 CG GLN A 9 -2.045 -8.414 31.914 1.00 0.00 C ATOM 146 CD GLN A 9 -3.149 -9.281 32.508 1.00 0.00 C ATOM 147 OE1 GLN A 9 -3.522 -10.307 31.956 1.00 0.00 O ATOM 148 NE2 GLN A 9 -3.706 -8.917 33.643 1.00 0.00 N ATOM 0 H GLN A 9 0.670 -8.557 29.793 1.00 0.00 H new ATOM 0 HA GLN A 9 0.447 -7.054 32.321 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.502 -9.920 31.851 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.573 -9.035 33.363 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.160 -7.390 32.269 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.149 -8.389 30.829 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.401 -8.063 34.110 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.443 -9.489 34.056 1.00 0.00 H new ATOM 157 N ARG A 10 2.351 -9.541 31.223 1.00 0.00 N ATOM 158 CA ARG A 10 3.663 -10.192 31.300 1.00 0.00 C ATOM 159 C ARG A 10 4.749 -9.304 30.676 1.00 0.00 C ATOM 160 O ARG A 10 4.681 -8.967 29.494 1.00 0.00 O ATOM 161 CB ARG A 10 3.563 -11.565 30.607 1.00 0.00 C ATOM 162 CG ARG A 10 4.865 -12.373 30.687 1.00 0.00 C ATOM 163 CD ARG A 10 4.665 -13.796 30.150 1.00 0.00 C ATOM 164 NE ARG A 10 5.911 -14.582 30.233 1.00 0.00 N ATOM 165 CZ ARG A 10 6.883 -14.643 29.329 1.00 0.00 C ATOM 166 NH1 ARG A 10 6.848 -13.951 28.209 1.00 0.00 N ATOM 167 NH2 ARG A 10 7.924 -15.417 29.547 1.00 0.00 N ATOM 0 H ARG A 10 1.814 -9.840 30.409 1.00 0.00 H new ATOM 0 HA ARG A 10 3.952 -10.342 32.340 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.757 -12.139 31.064 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.296 -11.419 29.560 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.644 -11.871 30.114 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.207 -12.416 31.721 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.880 -14.294 30.719 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.329 -13.752 29.114 1.00 0.00 H new ATOM 0 HE ARG A 10 6.040 -15.140 31.077 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.055 -13.341 28.011 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.614 -14.025 27.540 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.981 -15.965 30.405 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.674 -15.469 28.858 1.00 0.00 H new ATOM 181 N LYS A 11 5.749 -8.923 31.480 1.00 0.00 N ATOM 182 CA LYS A 11 6.974 -8.156 31.145 1.00 0.00 C ATOM 183 C LYS A 11 6.760 -6.682 30.717 1.00 0.00 C ATOM 184 O LYS A 11 7.591 -5.836 31.061 1.00 0.00 O ATOM 185 CB LYS A 11 7.830 -8.914 30.103 1.00 0.00 C ATOM 186 CG LYS A 11 8.379 -10.277 30.566 1.00 0.00 C ATOM 187 CD LYS A 11 9.384 -10.168 31.728 1.00 0.00 C ATOM 188 CE LYS A 11 9.988 -11.528 32.113 1.00 0.00 C ATOM 189 NZ LYS A 11 10.960 -12.033 31.105 1.00 0.00 N ATOM 0 H LYS A 11 5.728 -9.160 32.472 1.00 0.00 H new ATOM 0 HA LYS A 11 7.510 -8.083 32.091 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.229 -9.069 29.207 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.670 -8.281 29.818 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.547 -10.910 30.873 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.862 -10.771 29.723 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.185 -9.484 31.448 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.886 -9.737 32.596 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.486 -11.439 33.079 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.186 -12.256 32.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.336 -12.952 31.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.482 -12.146 30.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.742 -11.355 31.007 1.00 0.00 H new ATOM 203 N THR A 12 5.667 -6.359 30.011 1.00 0.00 N ATOM 204 CA THR A 12 5.320 -5.011 29.513 1.00 0.00 C ATOM 205 C THR A 12 3.806 -4.818 29.598 1.00 0.00 C ATOM 206 O THR A 12 3.055 -5.749 29.309 1.00 0.00 O ATOM 207 CB THR A 12 5.807 -4.824 28.064 1.00 0.00 C ATOM 208 OG1 THR A 12 7.150 -5.244 27.943 1.00 0.00 O ATOM 209 CG2 THR A 12 5.732 -3.372 27.592 1.00 0.00 C ATOM 0 H THR A 12 4.967 -7.057 29.758 1.00 0.00 H new ATOM 0 HA THR A 12 5.815 -4.262 30.131 1.00 0.00 H new ATOM 0 HB THR A 12 5.143 -5.426 27.444 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.499 -4.977 27.067 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.088 -3.305 26.564 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.699 -3.026 27.641 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.355 -2.748 28.233 1.00 0.00 H new ATOM 217 N VAL A 13 3.363 -3.620 29.982 1.00 0.00 N ATOM 218 CA VAL A 13 1.941 -3.227 30.064 1.00 0.00 C ATOM 219 C VAL A 13 1.539 -2.440 28.809 1.00 0.00 C ATOM 220 O VAL A 13 2.373 -1.737 28.241 1.00 0.00 O ATOM 221 CB VAL A 13 1.664 -2.448 31.373 1.00 0.00 C ATOM 222 CG1 VAL A 13 2.241 -1.020 31.380 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.168 -2.406 31.702 1.00 0.00 C ATOM 0 H VAL A 13 3.997 -2.868 30.254 1.00 0.00 H new ATOM 0 HA VAL A 13 1.319 -4.121 30.097 1.00 0.00 H new ATOM 0 HB VAL A 13 2.188 -3.007 32.149 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.007 -0.538 32.329 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.323 -1.064 31.253 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.803 -0.446 30.563 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.014 -1.851 32.627 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.369 -1.915 30.891 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.207 -3.422 31.822 1.00 0.00 H new ATOM 233 N LYS A 14 0.283 -2.561 28.359 1.00 0.00 N ATOM 234 CA LYS A 14 -0.195 -1.985 27.092 1.00 0.00 C ATOM 235 C LYS A 14 -1.615 -1.399 27.196 1.00 0.00 C ATOM 236 O LYS A 14 -2.527 -2.059 27.691 1.00 0.00 O ATOM 237 CB LYS A 14 -0.089 -3.100 26.034 1.00 0.00 C ATOM 238 CG LYS A 14 -0.342 -2.680 24.578 1.00 0.00 C ATOM 239 CD LYS A 14 -0.280 -3.921 23.669 1.00 0.00 C ATOM 240 CE LYS A 14 -0.593 -3.602 22.199 1.00 0.00 C ATOM 241 NZ LYS A 14 0.596 -3.138 21.437 1.00 0.00 N ATOM 0 H LYS A 14 -0.440 -3.068 28.870 1.00 0.00 H new ATOM 0 HA LYS A 14 0.420 -1.130 26.811 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.907 -3.538 26.096 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.799 -3.886 26.292 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.317 -2.200 24.491 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.403 -1.948 24.264 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.713 -4.365 23.736 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.987 -4.667 24.032 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.000 -4.492 21.719 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.366 -2.835 22.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.285 -2.613 20.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.173 -2.517 22.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.162 -3.959 21.143 1.00 0.00 H new ATOM 255 N CYS A 15 -1.816 -0.173 26.715 1.00 0.00 N ATOM 256 CA CYS A 15 -3.076 0.582 26.792 1.00 0.00 C ATOM 257 C CYS A 15 -4.240 -0.063 26.027 1.00 0.00 C ATOM 258 O CYS A 15 -4.064 -0.547 24.905 1.00 0.00 O ATOM 259 CB CYS A 15 -2.805 1.985 26.257 1.00 0.00 C ATOM 260 SG CYS A 15 -4.217 3.118 26.246 1.00 0.00 S ATOM 0 H CYS A 15 -1.078 0.347 26.241 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.395 0.598 27.834 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.010 2.433 26.854 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.427 1.897 25.238 1.00 0.00 H new ATOM 265 N PHE A 16 -5.441 -0.038 26.616 1.00 0.00 N ATOM 266 CA PHE A 16 -6.684 -0.466 25.970 1.00 0.00 C ATOM 267 C PHE A 16 -7.304 0.639 25.084 1.00 0.00 C ATOM 268 O PHE A 16 -8.008 0.319 24.125 1.00 0.00 O ATOM 269 CB PHE A 16 -7.717 -0.872 27.036 1.00 0.00 C ATOM 270 CG PHE A 16 -7.406 -1.980 28.033 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.433 -2.974 27.803 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.204 -2.052 29.190 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.261 -4.014 28.739 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.036 -3.093 30.119 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.058 -4.074 29.895 1.00 0.00 C ATOM 0 H PHE A 16 -5.577 0.287 27.573 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.429 -1.312 25.332 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.952 0.023 27.613 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.627 -1.160 26.509 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.822 -2.939 26.913 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.956 -1.297 29.366 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.510 -4.771 28.566 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.657 -3.138 31.002 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.918 -4.873 30.609 1.00 0.00 H new ATOM 285 N ASN A 17 -7.065 1.924 25.387 1.00 0.00 N ATOM 286 CA ASN A 17 -7.653 3.053 24.654 1.00 0.00 C ATOM 287 C ASN A 17 -6.927 3.307 23.321 1.00 0.00 C ATOM 288 O ASN A 17 -7.563 3.298 22.266 1.00 0.00 O ATOM 289 CB ASN A 17 -7.658 4.318 25.536 1.00 0.00 C ATOM 290 CG ASN A 17 -8.289 5.527 24.835 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.295 5.428 24.142 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.720 6.708 24.982 1.00 0.00 N ATOM 0 H ASN A 17 -6.454 2.210 26.152 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.684 2.796 24.411 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.204 4.112 26.457 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.634 4.562 25.820 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.118 7.527 24.521 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.882 6.803 25.556 1.00 0.00 H new ATOM 299 N CYS A 18 -5.604 3.516 23.354 1.00 0.00 N ATOM 300 CA CYS A 18 -4.805 3.882 22.166 1.00 0.00 C ATOM 301 C CYS A 18 -3.860 2.779 21.654 1.00 0.00 C ATOM 302 O CYS A 18 -3.226 2.955 20.607 1.00 0.00 O ATOM 303 CB CYS A 18 -4.081 5.215 22.403 1.00 0.00 C ATOM 304 SG CYS A 18 -2.479 5.154 23.257 1.00 0.00 S ATOM 0 H CYS A 18 -5.051 3.437 24.207 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.516 4.007 21.349 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.929 5.693 21.435 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.745 5.862 22.977 1.00 0.00 H new ATOM 309 N GLY A 19 -3.785 1.635 22.350 1.00 0.00 N ATOM 310 CA GLY A 19 -3.120 0.407 21.882 1.00 0.00 C ATOM 311 C GLY A 19 -1.608 0.327 22.110 1.00 0.00 C ATOM 312 O GLY A 19 -0.978 -0.578 21.567 1.00 0.00 O ATOM 0 H GLY A 19 -4.195 1.534 23.278 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.586 -0.445 22.377 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.311 0.300 20.814 1.00 0.00 H new ATOM 316 N LYS A 20 -1.006 1.250 22.864 1.00 0.00 N ATOM 317 CA LYS A 20 0.459 1.392 22.973 1.00 0.00 C ATOM 318 C LYS A 20 1.030 0.933 24.325 1.00 0.00 C ATOM 319 O LYS A 20 0.405 1.085 25.378 1.00 0.00 O ATOM 320 CB LYS A 20 0.836 2.860 22.717 1.00 0.00 C ATOM 321 CG LYS A 20 0.465 3.332 21.304 1.00 0.00 C ATOM 322 CD LYS A 20 0.710 4.840 21.152 1.00 0.00 C ATOM 323 CE LYS A 20 -0.070 5.422 19.967 1.00 0.00 C ATOM 324 NZ LYS A 20 -1.536 5.380 20.206 1.00 0.00 N ATOM 0 H LYS A 20 -1.521 1.929 23.424 1.00 0.00 H new ATOM 0 HA LYS A 20 0.900 0.735 22.224 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.334 3.492 23.450 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.908 2.987 22.868 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.055 2.787 20.567 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.583 3.107 21.104 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.415 5.351 22.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.775 5.024 21.013 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.242 6.452 19.795 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.168 4.862 19.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.992 6.171 19.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.920 4.481 19.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.724 5.459 21.226 1.00 0.00 H new ATOM 338 N GLU A 21 2.240 0.380 24.292 1.00 0.00 N ATOM 339 CA GLU A 21 3.035 -0.044 25.438 1.00 0.00 C ATOM 340 C GLU A 21 3.457 1.084 26.392 1.00 0.00 C ATOM 341 O GLU A 21 3.484 2.267 26.042 1.00 0.00 O ATOM 342 CB GLU A 21 4.254 -0.802 24.922 1.00 0.00 C ATOM 343 CG GLU A 21 3.769 -2.125 24.326 1.00 0.00 C ATOM 344 CD GLU A 21 3.639 -2.091 22.799 1.00 0.00 C ATOM 345 OE1 GLU A 21 2.653 -1.497 22.304 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.500 -2.666 22.094 1.00 0.00 O ATOM 0 H GLU A 21 2.720 0.206 23.409 1.00 0.00 H new ATOM 0 HA GLU A 21 2.396 -0.683 26.047 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.778 -0.214 24.169 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.960 -0.985 25.732 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.462 -2.918 24.607 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.802 -2.378 24.760 1.00 0.00 H new ATOM 353 N GLY A 22 3.829 0.675 27.609 1.00 0.00 N ATOM 354 CA GLY A 22 4.469 1.513 28.632 1.00 0.00 C ATOM 355 C GLY A 22 3.509 2.305 29.522 1.00 0.00 C ATOM 356 O GLY A 22 3.972 3.081 30.358 1.00 0.00 O ATOM 0 H GLY A 22 3.688 -0.285 27.922 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.085 0.876 29.267 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.141 2.214 28.136 1.00 0.00 H new ATOM 360 N HIS A 23 2.196 2.123 29.369 1.00 0.00 N ATOM 361 CA HIS A 23 1.155 2.841 30.110 1.00 0.00 C ATOM 362 C HIS A 23 -0.206 2.101 30.082 1.00 0.00 C ATOM 363 O HIS A 23 -0.376 1.098 29.381 1.00 0.00 O ATOM 364 CB HIS A 23 1.074 4.290 29.581 1.00 0.00 C ATOM 365 CG HIS A 23 0.389 4.460 28.257 1.00 0.00 C ATOM 366 ND1 HIS A 23 1.003 4.519 27.032 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.948 4.669 28.052 1.00 0.00 C ATOM 368 CE1 HIS A 23 0.057 4.760 26.108 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.151 4.854 26.680 1.00 0.00 N ATOM 0 H HIS A 23 1.815 1.450 28.704 1.00 0.00 H new ATOM 0 HA HIS A 23 1.424 2.877 31.166 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.553 4.899 30.320 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.087 4.685 29.499 1.00 0.00 H new ATOM 0 HD1 HIS A 23 2.000 4.401 26.854 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.712 4.688 28.815 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.245 4.864 25.050 1.00 0.00 H new ATOM 377 N ILE A 24 -1.182 2.616 30.839 1.00 0.00 N ATOM 378 CA ILE A 24 -2.576 2.138 30.894 1.00 0.00 C ATOM 379 C ILE A 24 -3.540 3.302 30.656 1.00 0.00 C ATOM 380 O ILE A 24 -3.176 4.458 30.869 1.00 0.00 O ATOM 381 CB ILE A 24 -2.882 1.445 32.246 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.675 2.368 33.471 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.046 0.162 32.372 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.210 1.771 34.780 1.00 0.00 C ATOM 0 H ILE A 24 -1.019 3.411 31.457 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.713 1.398 30.105 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.942 1.192 32.245 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.611 2.577 33.584 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.170 3.322 33.286 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.264 -0.322 33.324 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.294 -0.516 31.555 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.986 0.412 32.327 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.032 2.469 35.598 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.280 1.587 34.685 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.698 0.832 34.988 1.00 0.00 H new ATOM 396 N ALA A 25 -4.788 3.032 30.274 1.00 0.00 N ATOM 397 CA ALA A 25 -5.755 4.083 29.953 1.00 0.00 C ATOM 398 C ALA A 25 -5.987 5.091 31.103 1.00 0.00 C ATOM 399 O ALA A 25 -6.287 6.257 30.840 1.00 0.00 O ATOM 400 CB ALA A 25 -7.062 3.412 29.514 1.00 0.00 C ATOM 0 H ALA A 25 -5.156 2.086 30.179 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.346 4.686 29.143 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.799 4.177 29.269 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.876 2.793 28.636 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.441 2.789 30.324 1.00 0.00 H new ATOM 406 N LYS A 26 -5.792 4.684 32.363 1.00 0.00 N ATOM 407 CA LYS A 26 -5.877 5.556 33.547 1.00 0.00 C ATOM 408 C LYS A 26 -4.844 6.702 33.545 1.00 0.00 C ATOM 409 O LYS A 26 -5.159 7.808 33.989 1.00 0.00 O ATOM 410 CB LYS A 26 -5.741 4.669 34.799 1.00 0.00 C ATOM 411 CG LYS A 26 -6.163 5.392 36.087 1.00 0.00 C ATOM 412 CD LYS A 26 -6.116 4.434 37.287 1.00 0.00 C ATOM 413 CE LYS A 26 -6.622 5.088 38.584 1.00 0.00 C ATOM 414 NZ LYS A 26 -5.705 6.144 39.093 1.00 0.00 N ATOM 0 H LYS A 26 -5.565 3.717 32.596 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.844 6.060 33.538 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.351 3.774 34.673 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.707 4.339 34.895 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.503 6.241 36.267 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.171 5.791 35.973 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.720 3.553 37.068 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.092 4.090 37.433 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.606 5.522 38.407 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.745 4.321 39.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.095 6.550 39.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.772 5.728 39.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.606 6.892 38.378 1.00 0.00 H new ATOM 428 N ASN A 27 -3.632 6.454 33.034 1.00 0.00 N ATOM 429 CA ASN A 27 -2.537 7.427 32.925 1.00 0.00 C ATOM 430 C ASN A 27 -2.147 7.778 31.465 1.00 0.00 C ATOM 431 O ASN A 27 -1.200 8.535 31.236 1.00 0.00 O ATOM 432 CB ASN A 27 -1.367 6.962 33.814 1.00 0.00 C ATOM 433 CG ASN A 27 -0.746 5.610 33.467 1.00 0.00 C ATOM 434 OD1 ASN A 27 -0.746 5.153 32.336 1.00 0.00 O ATOM 435 ND2 ASN A 27 -0.194 4.917 34.447 1.00 0.00 N ATOM 0 H ASN A 27 -3.377 5.535 32.671 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.883 8.389 33.303 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.584 7.719 33.771 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.716 6.923 34.846 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.227 4.008 34.255 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.189 5.291 35.396 1.00 0.00 H new ATOM 442 N CYS A 28 -2.907 7.286 30.481 1.00 0.00 N ATOM 443 CA CYS A 28 -2.845 7.667 29.062 1.00 0.00 C ATOM 444 C CYS A 28 -3.091 9.169 28.824 1.00 0.00 C ATOM 445 O CYS A 28 -3.842 9.817 29.564 1.00 0.00 O ATOM 446 CB CYS A 28 -3.885 6.848 28.292 1.00 0.00 C ATOM 447 SG CYS A 28 -3.952 7.164 26.510 1.00 0.00 S ATOM 0 H CYS A 28 -3.618 6.576 30.659 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.835 7.459 28.709 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.679 5.789 28.449 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.869 7.048 28.717 1.00 0.00 H new ATOM 452 N ARG A 29 -2.463 9.712 27.770 1.00 0.00 N ATOM 453 CA ARG A 29 -2.580 11.111 27.325 1.00 0.00 C ATOM 454 C ARG A 29 -3.449 11.284 26.057 1.00 0.00 C ATOM 455 O ARG A 29 -3.779 12.413 25.690 1.00 0.00 O ATOM 456 CB ARG A 29 -1.155 11.660 27.131 1.00 0.00 C ATOM 457 CG ARG A 29 -1.074 13.197 27.120 1.00 0.00 C ATOM 458 CD ARG A 29 0.375 13.705 27.111 1.00 0.00 C ATOM 459 NE ARG A 29 1.066 13.393 25.845 1.00 0.00 N ATOM 460 CZ ARG A 29 2.357 13.573 25.589 1.00 0.00 C ATOM 461 NH1 ARG A 29 3.187 14.064 26.487 1.00 0.00 N ATOM 462 NH2 ARG A 29 2.839 13.257 24.406 1.00 0.00 N ATOM 0 H ARG A 29 -1.834 9.167 27.180 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.107 11.683 28.089 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.518 11.278 27.929 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.754 11.278 26.192 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.596 13.580 26.243 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.590 13.592 27.995 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.381 14.783 27.271 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.921 13.257 27.941 1.00 0.00 H new ATOM 0 HE ARG A 29 0.498 13.001 25.094 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.844 14.319 27.413 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.173 14.189 26.256 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.222 12.875 23.689 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.830 13.394 24.206 1.00 0.00 H new ATOM 476 N ALA A 30 -3.824 10.199 25.368 1.00 0.00 N ATOM 477 CA ALA A 30 -4.603 10.241 24.124 1.00 0.00 C ATOM 478 C ALA A 30 -6.099 10.556 24.379 1.00 0.00 C ATOM 479 O ALA A 30 -6.594 10.291 25.483 1.00 0.00 O ATOM 480 CB ALA A 30 -4.420 8.897 23.400 1.00 0.00 C ATOM 0 H ALA A 30 -3.591 9.251 25.664 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.237 11.053 23.496 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.990 8.904 22.471 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.364 8.745 23.177 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.776 8.088 24.038 1.00 0.00 H new ATOM 486 N PRO A 31 -6.840 11.077 23.376 1.00 0.00 N ATOM 487 CA PRO A 31 -8.287 11.261 23.469 1.00 0.00 C ATOM 488 C PRO A 31 -9.004 9.908 23.577 1.00 0.00 C ATOM 489 O PRO A 31 -8.530 8.893 23.064 1.00 0.00 O ATOM 490 CB PRO A 31 -8.694 12.041 22.215 1.00 0.00 C ATOM 491 CG PRO A 31 -7.617 11.662 21.200 1.00 0.00 C ATOM 492 CD PRO A 31 -6.368 11.515 22.068 1.00 0.00 C ATOM 0 HA PRO A 31 -8.571 11.811 24.366 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.689 11.758 21.871 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.714 13.115 22.398 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.860 10.735 20.680 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.491 12.431 20.438 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.677 10.789 21.639 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.831 12.461 22.143 1.00 0.00 H new ATOM 500 N ARG A 32 -10.147 9.901 24.270 1.00 0.00 N ATOM 501 CA ARG A 32 -10.897 8.688 24.614 1.00 0.00 C ATOM 502 C ARG A 32 -12.055 8.436 23.641 1.00 0.00 C ATOM 503 O ARG A 32 -12.745 9.361 23.206 1.00 0.00 O ATOM 504 CB ARG A 32 -11.363 8.741 26.074 1.00 0.00 C ATOM 505 CG ARG A 32 -10.216 9.039 27.055 1.00 0.00 C ATOM 506 CD ARG A 32 -10.681 8.943 28.516 1.00 0.00 C ATOM 507 NE ARG A 32 -9.594 9.248 29.466 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.543 8.489 29.759 1.00 0.00 C ATOM 509 NH1 ARG A 32 -8.292 7.351 29.150 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.702 8.850 30.700 1.00 0.00 N ATOM 0 H ARG A 32 -10.586 10.755 24.614 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.226 7.835 24.512 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.132 9.507 26.178 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.823 7.789 26.339 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.400 8.336 26.886 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.822 10.037 26.863 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.508 9.634 28.679 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.060 7.940 28.710 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.656 10.142 29.953 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.917 7.016 28.417 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.472 6.803 29.410 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.853 9.719 31.213 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.898 8.262 30.919 1.00 0.00 H new ATOM 524 N LYS A 33 -12.249 7.161 23.297 1.00 0.00 N ATOM 525 CA LYS A 33 -13.248 6.679 22.326 1.00 0.00 C ATOM 526 C LYS A 33 -14.714 6.969 22.722 1.00 0.00 C ATOM 527 O LYS A 33 -15.021 7.315 23.863 1.00 0.00 O ATOM 528 CB LYS A 33 -13.011 5.170 22.092 1.00 0.00 C ATOM 529 CG LYS A 33 -11.670 4.917 21.384 1.00 0.00 C ATOM 530 CD LYS A 33 -11.401 3.424 21.172 1.00 0.00 C ATOM 531 CE LYS A 33 -10.103 3.254 20.369 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.674 1.833 20.299 1.00 0.00 N ATOM 0 H LYS A 33 -11.697 6.403 23.699 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.106 7.239 21.401 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.025 4.645 23.047 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -13.824 4.761 21.492 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.668 5.425 20.420 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.862 5.350 21.974 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.317 2.917 22.133 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.234 2.964 20.641 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.248 3.639 19.360 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.313 3.849 20.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.794 1.763 19.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.510 1.472 21.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.416 1.268 19.839 1.00 0.00 H new ATOM 546 N LYS A 34 -15.650 6.766 21.788 1.00 0.00 N ATOM 547 CA LYS A 34 -17.103 6.946 21.990 1.00 0.00 C ATOM 548 C LYS A 34 -17.802 5.729 22.648 1.00 0.00 C ATOM 549 O LYS A 34 -19.014 5.533 22.502 1.00 0.00 O ATOM 550 CB LYS A 34 -17.748 7.350 20.645 1.00 0.00 C ATOM 551 CG LYS A 34 -17.193 8.678 20.096 1.00 0.00 C ATOM 552 CD LYS A 34 -17.953 9.178 18.857 1.00 0.00 C ATOM 553 CE LYS A 34 -17.811 8.223 17.662 1.00 0.00 C ATOM 554 NZ LYS A 34 -18.503 8.746 16.455 1.00 0.00 N ATOM 0 H LYS A 34 -15.417 6.463 20.842 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.246 7.748 22.714 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.579 6.560 19.913 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -18.827 7.438 20.776 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -17.242 9.437 20.877 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -16.141 8.549 19.843 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -19.008 9.294 19.103 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -17.580 10.164 18.578 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -16.755 8.073 17.439 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -18.223 7.248 17.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -18.385 8.075 15.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -19.516 8.865 16.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -18.093 9.664 16.190 1.00 0.00 H new ATOM 568 N GLY A 35 -17.040 4.889 23.356 1.00 0.00 N ATOM 569 CA GLY A 35 -17.508 3.649 23.982 1.00 0.00 C ATOM 570 C GLY A 35 -16.439 2.890 24.769 1.00 0.00 C ATOM 571 O GLY A 35 -15.294 3.329 24.892 1.00 0.00 O ATOM 0 H GLY A 35 -16.047 5.060 23.514 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.334 3.885 24.652 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.904 2.993 23.207 1.00 0.00 H new ATOM 575 N CYS A 36 -16.849 1.740 25.294 1.00 0.00 N ATOM 576 CA CYS A 36 -16.066 0.803 26.103 1.00 0.00 C ATOM 577 C CYS A 36 -14.809 0.288 25.394 1.00 0.00 C ATOM 578 O CYS A 36 -14.854 -0.074 24.217 1.00 0.00 O ATOM 579 CB CYS A 36 -16.989 -0.358 26.452 1.00 0.00 C ATOM 580 SG CYS A 36 -16.273 -1.766 27.336 1.00 0.00 S ATOM 0 H CYS A 36 -17.805 1.412 25.157 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.704 1.321 26.991 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.808 0.034 27.054 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.425 -0.730 25.525 1.00 0.00 H new ATOM 585 N TRP A 37 -13.688 0.211 26.114 1.00 0.00 N ATOM 586 CA TRP A 37 -12.443 -0.376 25.612 1.00 0.00 C ATOM 587 C TRP A 37 -12.393 -1.914 25.741 1.00 0.00 C ATOM 588 O TRP A 37 -11.557 -2.551 25.098 1.00 0.00 O ATOM 589 CB TRP A 37 -11.254 0.255 26.347 1.00 0.00 C ATOM 590 CG TRP A 37 -11.166 1.750 26.354 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.322 2.554 25.278 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.903 2.645 27.481 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.173 3.871 25.655 1.00 0.00 N ATOM 594 CE2 TRP A 37 -10.927 3.987 27.003 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.681 2.468 28.864 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.755 5.090 27.845 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.542 3.570 29.729 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.592 4.882 29.222 1.00 0.00 C ATOM 0 H TRP A 37 -13.618 0.557 27.071 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.393 -0.159 24.545 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.277 -0.086 27.382 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.338 -0.135 25.903 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.532 2.215 24.274 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.237 4.662 25.014 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.617 1.468 29.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.748 6.091 27.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.396 3.408 30.787 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.505 5.725 29.891 1.00 0.00 H new ATOM 609 N LYS A 38 -13.260 -2.518 26.565 1.00 0.00 N ATOM 610 CA LYS A 38 -13.235 -3.954 26.889 1.00 0.00 C ATOM 611 C LYS A 38 -14.163 -4.809 26.001 1.00 0.00 C ATOM 612 O LYS A 38 -13.790 -5.933 25.655 1.00 0.00 O ATOM 613 CB LYS A 38 -13.498 -4.106 28.400 1.00 0.00 C ATOM 614 CG LYS A 38 -13.398 -5.563 28.882 1.00 0.00 C ATOM 615 CD LYS A 38 -13.182 -5.690 30.399 1.00 0.00 C ATOM 616 CE LYS A 38 -14.207 -4.956 31.278 1.00 0.00 C ATOM 617 NZ LYS A 38 -15.593 -5.461 31.099 1.00 0.00 N ATOM 0 H LYS A 38 -14.013 -2.015 27.034 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.249 -4.357 26.658 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.782 -3.496 28.951 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.491 -3.719 28.631 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.310 -6.093 28.607 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.575 -6.054 28.363 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.195 -6.748 30.663 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.188 -5.313 30.639 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.921 -5.060 32.325 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.181 -3.892 31.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -16.161 -5.221 31.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -16.016 -5.022 30.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.573 -6.494 30.978 1.00 0.00 H new ATOM 631 N CYS A 39 -15.325 -4.290 25.581 1.00 0.00 N ATOM 632 CA CYS A 39 -16.193 -4.939 24.563 1.00 0.00 C ATOM 633 C CYS A 39 -16.359 -4.163 23.245 1.00 0.00 C ATOM 634 O CYS A 39 -16.658 -4.773 22.214 1.00 0.00 O ATOM 635 CB CYS A 39 -17.575 -5.279 25.135 1.00 0.00 C ATOM 636 SG CYS A 39 -18.768 -3.918 25.267 1.00 0.00 S ATOM 0 H CYS A 39 -15.698 -3.408 25.932 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.654 -5.851 24.308 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -18.017 -6.058 24.514 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.435 -5.705 26.129 1.00 0.00 H new ATOM 641 N GLY A 40 -16.130 -2.842 23.246 1.00 0.00 N ATOM 642 CA GLY A 40 -16.207 -1.972 22.061 1.00 0.00 C ATOM 643 C GLY A 40 -17.513 -1.183 21.918 1.00 0.00 C ATOM 644 O GLY A 40 -17.542 -0.218 21.153 1.00 0.00 O ATOM 0 H GLY A 40 -15.879 -2.334 24.094 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.376 -1.267 22.092 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.071 -2.585 21.170 1.00 0.00 H new ATOM 648 N LYS A 41 -18.593 -1.557 22.617 1.00 0.00 N ATOM 649 CA LYS A 41 -19.900 -0.895 22.480 1.00 0.00 C ATOM 650 C LYS A 41 -20.013 0.461 23.204 1.00 0.00 C ATOM 651 O LYS A 41 -19.245 0.796 24.107 1.00 0.00 O ATOM 652 CB LYS A 41 -21.029 -1.859 22.886 1.00 0.00 C ATOM 653 CG LYS A 41 -21.305 -2.873 21.765 1.00 0.00 C ATOM 654 CD LYS A 41 -22.508 -3.774 22.071 1.00 0.00 C ATOM 655 CE LYS A 41 -23.836 -3.032 22.320 1.00 0.00 C ATOM 656 NZ LYS A 41 -24.221 -2.123 21.206 1.00 0.00 N ATOM 0 H LYS A 41 -18.587 -2.323 23.291 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.004 -0.644 21.424 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.754 -2.385 23.800 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.936 -1.294 23.104 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -21.483 -2.339 20.832 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -20.421 -3.492 21.614 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -22.646 -4.464 21.239 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -22.276 -4.377 22.949 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -24.629 -3.763 22.473 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -23.754 -2.453 23.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -25.243 -1.935 21.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -23.700 -1.227 21.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -23.989 -2.571 20.296 1.00 0.00 H new ATOM 670 N GLU A 42 -20.994 1.248 22.774 1.00 0.00 N ATOM 671 CA GLU A 42 -21.268 2.621 23.194 1.00 0.00 C ATOM 672 C GLU A 42 -22.063 2.713 24.514 1.00 0.00 C ATOM 673 O GLU A 42 -22.571 1.716 25.037 1.00 0.00 O ATOM 674 CB GLU A 42 -21.995 3.359 22.046 1.00 0.00 C ATOM 675 CG GLU A 42 -23.366 2.785 21.631 1.00 0.00 C ATOM 676 CD GLU A 42 -23.261 1.610 20.642 1.00 0.00 C ATOM 677 OE1 GLU A 42 -23.067 0.455 21.090 1.00 0.00 O ATOM 678 OE2 GLU A 42 -23.369 1.835 19.415 1.00 0.00 O ATOM 0 H GLU A 42 -21.664 0.924 22.077 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.313 3.103 23.403 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -22.133 4.399 22.340 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.344 3.359 21.172 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.898 2.454 22.523 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.963 3.578 21.180 1.00 0.00 H new ATOM 685 N GLY A 43 -22.176 3.933 25.055 1.00 0.00 N ATOM 686 CA GLY A 43 -23.090 4.278 26.155 1.00 0.00 C ATOM 687 C GLY A 43 -22.655 3.886 27.570 1.00 0.00 C ATOM 688 O GLY A 43 -23.439 4.075 28.500 1.00 0.00 O ATOM 0 H GLY A 43 -21.622 4.727 24.733 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.250 5.356 26.136 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.053 3.809 25.955 1.00 0.00 H new ATOM 692 N HIS A 44 -21.446 3.354 27.764 1.00 0.00 N ATOM 693 CA HIS A 44 -20.963 2.878 29.064 1.00 0.00 C ATOM 694 C HIS A 44 -19.419 2.908 29.198 1.00 0.00 C ATOM 695 O HIS A 44 -18.689 2.936 28.203 1.00 0.00 O ATOM 696 CB HIS A 44 -21.561 1.479 29.323 1.00 0.00 C ATOM 697 CG HIS A 44 -21.008 0.376 28.462 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.320 0.118 27.151 1.00 0.00 N ATOM 699 CD2 HIS A 44 -20.083 -0.554 28.843 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.585 -0.936 26.752 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.815 -1.393 27.751 1.00 0.00 N ATOM 0 H HIS A 44 -20.765 3.240 27.013 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.304 3.566 29.837 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.396 1.219 30.369 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.639 1.529 29.173 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -21.990 0.634 26.580 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.633 -0.631 29.822 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.611 -1.358 25.758 1.00 0.00 H new ATOM 709 N GLN A 45 -18.932 2.889 30.445 1.00 0.00 N ATOM 710 CA GLN A 45 -17.518 2.709 30.798 1.00 0.00 C ATOM 711 C GLN A 45 -17.244 1.231 31.113 1.00 0.00 C ATOM 712 O GLN A 45 -18.130 0.517 31.586 1.00 0.00 O ATOM 713 CB GLN A 45 -17.169 3.571 32.025 1.00 0.00 C ATOM 714 CG GLN A 45 -17.136 5.084 31.727 1.00 0.00 C ATOM 715 CD GLN A 45 -16.669 5.922 32.927 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.548 5.455 34.053 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.382 7.198 32.757 1.00 0.00 N ATOM 0 H GLN A 45 -19.531 3.002 31.263 1.00 0.00 H new ATOM 0 HA GLN A 45 -16.901 3.019 29.955 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -17.898 3.380 32.812 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.197 3.264 32.410 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.472 5.268 30.882 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.132 5.412 31.428 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.471 7.622 31.834 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.071 7.761 33.549 1.00 0.00 H new ATOM 726 N MET A 46 -16.009 0.761 30.906 1.00 0.00 N ATOM 727 CA MET A 46 -15.681 -0.668 31.005 1.00 0.00 C ATOM 728 C MET A 46 -15.785 -1.285 32.421 1.00 0.00 C ATOM 729 O MET A 46 -15.731 -2.507 32.550 1.00 0.00 O ATOM 730 CB MET A 46 -14.334 -0.939 30.322 1.00 0.00 C ATOM 731 CG MET A 46 -13.133 -0.292 31.005 1.00 0.00 C ATOM 732 SD MET A 46 -11.553 -0.985 30.468 1.00 0.00 S ATOM 733 CE MET A 46 -10.461 -0.122 31.624 1.00 0.00 C ATOM 0 H MET A 46 -15.214 1.354 30.667 1.00 0.00 H new ATOM 0 HA MET A 46 -16.466 -1.199 30.467 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.174 -2.016 30.279 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.385 -0.583 29.293 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.141 0.779 30.802 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.228 -0.413 32.084 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.423 -0.284 31.333 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.681 0.945 31.605 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.620 -0.507 32.631 1.00 0.00 H new ATOM 743 N LYS A 47 -15.974 -0.483 33.478 1.00 0.00 N ATOM 744 CA LYS A 47 -16.334 -0.965 34.826 1.00 0.00 C ATOM 745 C LYS A 47 -17.849 -1.187 35.023 1.00 0.00 C ATOM 746 O LYS A 47 -18.243 -2.021 35.841 1.00 0.00 O ATOM 747 CB LYS A 47 -15.783 -0.032 35.919 1.00 0.00 C ATOM 748 CG LYS A 47 -16.062 1.463 35.708 1.00 0.00 C ATOM 749 CD LYS A 47 -15.711 2.286 36.952 1.00 0.00 C ATOM 750 CE LYS A 47 -16.009 3.769 36.701 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.434 4.643 37.757 1.00 0.00 N ATOM 0 H LYS A 47 -15.881 0.531 33.424 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.863 -1.944 34.920 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.207 -0.332 36.877 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.705 -0.177 35.988 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.484 1.825 34.857 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.114 1.606 35.462 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.286 1.931 37.807 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.658 2.155 37.199 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.605 4.060 35.731 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.088 3.919 36.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.933 5.555 37.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -15.541 4.184 38.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.424 4.802 37.564 1.00 0.00 H new ATOM 765 N ASP A 48 -18.703 -0.488 34.267 1.00 0.00 N ATOM 766 CA ASP A 48 -20.152 -0.751 34.203 1.00 0.00 C ATOM 767 C ASP A 48 -20.456 -1.990 33.337 1.00 0.00 C ATOM 768 O ASP A 48 -21.490 -2.638 33.493 1.00 0.00 O ATOM 769 CB ASP A 48 -20.861 0.502 33.666 1.00 0.00 C ATOM 770 CG ASP A 48 -22.392 0.383 33.734 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.941 0.349 34.863 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.043 0.361 32.663 1.00 0.00 O ATOM 0 H ASP A 48 -18.407 0.287 33.673 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.526 -0.970 35.203 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.541 1.371 34.240 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.558 0.673 32.633 1.00 0.00 H new ATOM 777 N CYS A 49 -19.511 -2.353 32.464 1.00 0.00 N ATOM 778 CA CYS A 49 -19.466 -3.596 31.690 1.00 0.00 C ATOM 779 C CYS A 49 -19.152 -4.811 32.583 1.00 0.00 C ATOM 780 O CYS A 49 -18.038 -5.351 32.569 1.00 0.00 O ATOM 781 CB CYS A 49 -18.438 -3.402 30.572 1.00 0.00 C ATOM 782 SG CYS A 49 -18.451 -4.621 29.242 1.00 0.00 S ATOM 0 H CYS A 49 -18.711 -1.752 32.268 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.441 -3.811 31.254 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.594 -2.417 30.133 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.444 -3.397 31.020 1.00 0.00 H new ATOM 787 N THR A 50 -20.129 -5.240 33.391 1.00 0.00 N ATOM 788 CA THR A 50 -20.037 -6.398 34.298 1.00 0.00 C ATOM 789 C THR A 50 -20.033 -7.699 33.505 1.00 0.00 C ATOM 790 O THR A 50 -18.995 -8.351 33.402 1.00 0.00 O ATOM 791 CB THR A 50 -21.157 -6.358 35.350 1.00 0.00 C ATOM 792 OG1 THR A 50 -22.403 -6.152 34.714 1.00 0.00 O ATOM 793 CG2 THR A 50 -20.932 -5.222 36.349 1.00 0.00 C ATOM 0 H THR A 50 -21.037 -4.777 33.435 1.00 0.00 H new ATOM 0 HA THR A 50 -19.092 -6.348 34.839 1.00 0.00 H new ATOM 0 HB THR A 50 -21.151 -7.310 35.881 1.00 0.00 H new ATOM 0 HG1 THR A 50 -23.114 -6.129 35.388 1.00 0.00 H new ATOM 0 HG21 THR A 50 -21.739 -5.217 37.082 1.00 0.00 H new ATOM 0 HG22 THR A 50 -19.980 -5.369 36.859 1.00 0.00 H new ATOM 0 HG23 THR A 50 -20.917 -4.269 35.819 1.00 0.00 H new ATOM 801 N GLU A 51 -21.162 -8.030 32.885 1.00 0.00 N ATOM 802 CA GLU A 51 -21.344 -9.149 31.954 1.00 0.00 C ATOM 803 C GLU A 51 -21.625 -8.674 30.516 1.00 0.00 C ATOM 804 O GLU A 51 -22.077 -7.547 30.292 1.00 0.00 O ATOM 805 CB GLU A 51 -22.460 -10.083 32.459 1.00 0.00 C ATOM 806 CG GLU A 51 -23.861 -9.455 32.486 1.00 0.00 C ATOM 807 CD GLU A 51 -24.918 -10.507 32.849 1.00 0.00 C ATOM 808 OE1 GLU A 51 -25.213 -10.691 34.054 1.00 0.00 O ATOM 809 OE2 GLU A 51 -25.464 -11.152 31.922 1.00 0.00 O ATOM 0 H GLU A 51 -22.022 -7.500 33.023 1.00 0.00 H new ATOM 0 HA GLU A 51 -20.407 -9.705 31.919 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -22.487 -10.970 31.826 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -22.207 -10.417 33.465 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -23.887 -8.641 33.210 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -24.090 -9.022 31.512 1.00 0.00 H new ATOM 816 N ARG A 52 -21.388 -9.569 29.548 1.00 0.00 N ATOM 817 CA ARG A 52 -21.719 -9.415 28.121 1.00 0.00 C ATOM 818 C ARG A 52 -22.542 -10.623 27.645 1.00 0.00 C ATOM 819 O ARG A 52 -22.366 -11.736 28.149 1.00 0.00 O ATOM 820 CB ARG A 52 -20.424 -9.291 27.293 1.00 0.00 C ATOM 821 CG ARG A 52 -19.674 -7.963 27.539 1.00 0.00 C ATOM 822 CD ARG A 52 -18.157 -8.140 27.712 1.00 0.00 C ATOM 823 NE ARG A 52 -17.819 -8.977 28.882 1.00 0.00 N ATOM 824 CZ ARG A 52 -17.937 -8.639 30.161 1.00 0.00 C ATOM 825 NH1 ARG A 52 -18.302 -7.436 30.545 1.00 0.00 N ATOM 826 NH2 ARG A 52 -17.691 -9.520 31.103 1.00 0.00 N ATOM 0 H ARG A 52 -20.939 -10.463 29.746 1.00 0.00 H new ATOM 0 HA ARG A 52 -22.310 -8.510 27.984 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.764 -10.124 27.534 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -20.667 -9.373 26.234 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -19.860 -7.289 26.703 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -20.080 -7.485 28.430 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -17.742 -8.593 26.812 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -17.690 -7.161 27.821 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.458 -9.911 28.687 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -18.507 -6.719 29.849 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -18.380 -7.220 31.539 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -17.408 -10.468 30.854 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -17.783 -9.257 32.084 1.00 0.00 H new ATOM 840 N GLN A 53 -23.435 -10.416 26.676 1.00 0.00 N ATOM 841 CA GLN A 53 -24.317 -11.448 26.112 1.00 0.00 C ATOM 842 C GLN A 53 -24.322 -11.382 24.575 1.00 0.00 C ATOM 843 O GLN A 53 -24.114 -10.317 23.988 1.00 0.00 O ATOM 844 CB GLN A 53 -25.750 -11.275 26.652 1.00 0.00 C ATOM 845 CG GLN A 53 -25.870 -11.463 28.179 1.00 0.00 C ATOM 846 CD GLN A 53 -27.314 -11.389 28.696 1.00 0.00 C ATOM 847 OE1 GLN A 53 -28.292 -11.393 27.955 1.00 0.00 O ATOM 848 NE2 GLN A 53 -27.516 -11.319 29.995 1.00 0.00 N ATOM 0 H GLN A 53 -23.571 -9.501 26.247 1.00 0.00 H new ATOM 0 HA GLN A 53 -23.938 -12.424 26.414 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -26.109 -10.280 26.389 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -26.404 -11.992 26.155 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -25.444 -12.428 28.452 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -25.274 -10.699 28.679 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -26.722 -11.314 30.635 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -28.467 -11.270 30.361 1.00 0.00 H new ATOM 857 N ALA A 54 -24.575 -12.521 23.919 1.00 0.00 N ATOM 858 CA ALA A 54 -24.674 -12.633 22.461 1.00 0.00 C ATOM 859 C ALA A 54 -26.074 -12.256 21.925 1.00 0.00 C ATOM 860 O ALA A 54 -27.066 -12.269 22.663 1.00 0.00 O ATOM 861 CB ALA A 54 -24.281 -14.064 22.063 1.00 0.00 C ATOM 0 H ALA A 54 -24.720 -13.409 24.399 1.00 0.00 H new ATOM 0 HA ALA A 54 -23.991 -11.916 22.005 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -24.347 -14.172 20.980 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -23.259 -14.264 22.386 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -24.957 -14.773 22.540 1.00 0.00 H new ATOM 867 N ASN A 55 -26.148 -11.948 20.622 1.00 0.00 N ATOM 868 CA ASN A 55 -27.385 -11.655 19.880 1.00 0.00 C ATOM 869 C ASN A 55 -28.023 -12.944 19.311 1.00 0.00 C ATOM 870 O ASN A 55 -28.984 -13.458 19.927 1.00 0.00 O ATOM 871 CB ASN A 55 -27.064 -10.586 18.807 1.00 0.00 C ATOM 872 CG ASN A 55 -28.259 -10.163 17.960 1.00 0.00 C ATOM 873 OD1 ASN A 55 -28.773 -9.057 18.070 1.00 0.00 O ATOM 874 ND2 ASN A 55 -28.731 -11.025 17.091 1.00 0.00 N ATOM 875 OXT ASN A 55 -27.578 -13.416 18.238 1.00 0.00 O ATOM 0 H ASN A 55 -25.317 -11.894 20.033 1.00 0.00 H new ATOM 0 HA ASN A 55 -28.145 -11.246 20.546 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -26.655 -9.705 19.301 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -26.286 -10.972 18.148 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -29.528 -10.774 16.505 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -28.301 -11.946 17.001 1.00 0.00 H new TER 882 ASN A 55 HETATM 883 ZN ZN A 101 -3.109 5.130 25.571 1.00 0.00 ZN HETATM 884 ZN ZN A 102 -18.271 -3.062 27.425 1.00 0.00 ZN HETATM 885 C9 1HF A 103 -8.830 2.314 34.855 1.00 0.00 C HETATM 886 C10 1HF A 103 -9.340 3.574 35.073 1.00 0.00 C HETATM 887 C13 1HF A 103 -9.286 5.867 32.474 1.00 0.00 C HETATM 888 C6 1HF A 103 -5.698 -1.076 31.476 1.00 0.00 C HETATM 889 C4 1HF A 103 -5.068 -3.066 33.021 1.00 0.00 C HETATM 890 C3 1HF A 103 -4.145 -4.111 33.160 1.00 0.00 C HETATM 891 N1 1HF A 103 -7.066 -0.703 33.430 1.00 0.00 N HETATM 892 C2 1HF A 103 -3.145 -4.317 32.192 1.00 0.00 C HETATM 893 C 1HF A 103 -4.013 -2.492 30.943 1.00 0.00 C HETATM 894 C1 1HF A 103 -3.077 -3.501 31.060 1.00 0.00 C HETATM 895 C5 1HF A 103 -4.966 -2.248 31.899 1.00 0.00 C HETATM 896 N 1HF A 103 -6.623 -0.371 32.048 1.00 0.00 N HETATM 897 C7 1HF A 103 -7.724 0.254 33.982 1.00 0.00 C HETATM 898 C8 1HF A 103 -5.101 -0.640 30.181 1.00 0.00 C HETATM 899 O 1HF A 103 -5.311 0.326 29.465 1.00 0.00 O HETATM 900 N2 1HF A 103 -4.131 -1.527 29.931 1.00 0.00 N HETATM 901 S 1HF A 103 -8.148 1.829 33.330 1.00 0.00 S HETATM 902 C11 1HF A 103 -9.425 4.602 34.203 1.00 0.00 C HETATM 903 C12 1HF A 103 -8.758 1.239 35.836 1.00 0.00 C HETATM 904 O1 1HF A 103 -9.132 1.234 36.991 1.00 0.00 O HETATM 905 N3 1HF A 103 -8.172 0.194 35.274 1.00 0.00 N HETATM 906 O2 1HF A 103 -9.017 4.586 32.891 1.00 0.00 O HETATM 907 C14 1HF A 103 -9.847 6.649 33.447 1.00 0.00 C HETATM 908 C15 1HF A 103 -9.939 5.810 34.596 1.00 0.00 C HETATM 909 S1 1HF A 103 -4.257 -5.159 34.606 1.00 0.00 S HETATM 910 O3 1HF A 103 -3.269 -6.234 34.425 1.00 0.00 O HETATM 911 O4 1HF A 103 -3.985 -4.254 35.735 1.00 0.00 O HETATM 912 O5 1HF A 103 -5.651 -5.625 34.589 1.00 0.00 O HETATM 0 H9 1HF A 103 -9.724 3.765 36.075 1.00 0.00 H new HETATM 0 H8 1HF A 103 -8.053 -0.666 35.810 1.00 0.00 H new HETATM 0 H7 1HF A 103 -2.314 -3.655 30.297 1.00 0.00 H new HETATM 0 H6 1HF A 103 -2.419 -5.118 32.326 1.00 0.00 H new HETATM 0 H4 1HF A 103 -5.843 -2.898 33.769 1.00 0.00 H new HETATM 0 H2 1HF A 103 -4.029 -4.757 36.575 1.00 0.00 H new HETATM 0 H12 1HF A 103 -9.073 6.225 31.467 1.00 0.00 H new HETATM 0 H11 1HF A 103 -10.157 7.690 33.362 1.00 0.00 H new HETATM 0 H10 1HF A 103 -10.334 6.073 35.577 1.00 0.00 H new HETATM 0 H1 1HF A 103 -3.543 -1.504 29.098 1.00 0.00 H new HETATM 922 C9 1HF A 104 -12.601 2.618 34.973 1.00 0.00 C HETATM 923 C10 1HF A 104 -12.278 1.594 35.835 1.00 0.00 C HETATM 924 C13 1HF A 104 -12.461 -1.653 34.635 1.00 0.00 C HETATM 925 C6 1HF A 104 -13.951 4.120 29.636 1.00 0.00 C HETATM 926 C4 1HF A 104 -14.170 6.694 29.745 1.00 0.00 C HETATM 927 C3 1HF A 104 -14.318 7.827 28.939 1.00 0.00 C HETATM 928 N1 1HF A 104 -13.702 4.620 31.978 1.00 0.00 N HETATM 929 C2 1HF A 104 -14.241 7.725 27.540 1.00 0.00 C HETATM 930 C 1HF A 104 -14.034 5.363 27.748 1.00 0.00 C HETATM 931 C1 1HF A 104 -14.052 6.480 26.932 1.00 0.00 C HETATM 932 C5 1HF A 104 -14.042 5.461 29.117 1.00 0.00 C HETATM 933 N 1HF A 104 -13.885 3.667 30.847 1.00 0.00 N HETATM 934 C7 1HF A 104 -13.293 4.037 33.044 1.00 0.00 C HETATM 935 C8 1HF A 104 -13.975 3.196 28.472 1.00 0.00 C HETATM 936 O 1HF A 104 -13.993 1.977 28.416 1.00 0.00 O HETATM 937 N2 1HF A 104 -14.009 3.999 27.396 1.00 0.00 N HETATM 938 S 1HF A 104 -12.907 2.346 33.287 1.00 0.00 S HETATM 939 C11 1HF A 104 -12.214 0.274 35.563 1.00 0.00 C HETATM 940 C12 1HF A 104 -12.770 4.021 35.323 1.00 0.00 C HETATM 941 O1 1HF A 104 -12.675 4.551 36.410 1.00 0.00 O HETATM 942 N3 1HF A 104 -13.124 4.686 34.236 1.00 0.00 N HETATM 943 O2 1HF A 104 -12.504 -0.310 34.356 1.00 0.00 O HETATM 944 C14 1HF A 104 -12.119 -1.916 35.935 1.00 0.00 C HETATM 945 C15 1HF A 104 -11.961 -0.637 36.552 1.00 0.00 C HETATM 946 S1 1HF A 104 -14.674 9.379 29.750 1.00 0.00 S HETATM 947 O3 1HF A 104 -13.452 9.656 30.519 1.00 0.00 O HETATM 948 O4 1HF A 104 -14.956 10.353 28.682 1.00 0.00 O HETATM 949 O5 1HF A 104 -15.823 9.039 30.607 1.00 0.00 O HETATM 0 H9 1HF A 104 -12.046 1.885 36.860 1.00 0.00 H new HETATM 0 H8 1HF A 104 -13.273 5.694 34.287 1.00 0.00 H new HETATM 0 H7 1HF A 104 -13.923 6.393 25.853 1.00 0.00 H new HETATM 0 H6 1HF A 104 -14.329 8.621 26.925 1.00 0.00 H new HETATM 0 H4 1HF A 104 -14.155 6.775 30.832 1.00 0.00 H new HETATM 0 H2 1HF A 104 -15.159 11.225 29.080 1.00 0.00 H new HETATM 0 H12 1HF A 104 -12.676 -2.428 33.900 1.00 0.00 H new HETATM 0 H11 1HF A 104 -11.994 -2.894 36.400 1.00 0.00 H new HETATM 0 H10 1HF A 104 -11.696 -0.431 37.589 1.00 0.00 H new HETATM 0 H1 1HF A 104 -14.016 3.660 26.434 1.00 0.00 H new