USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 445 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 9 GLN : amide:sc= -0.165 K(o=-0.17,f=-2.2!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.129) USER MOD Single : A 1 MET CE :methyl -165:sc= 0 (180deg=-0.0287) USER MOD Single : A 1 MET N :NH3+ -132:sc= -0.366 (180deg=-1.51!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 5 ASN : amide:sc= -0.278 X(o=-0.28,f=-0.054) USER MOD Single : A 8 ASN : amide:sc= -0.23 K(o=-0.23,f=-1.4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.38 F(o=-2.1,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.116 K(o=-0.12,f=-2!) USER MOD Single : A 33 LYS NZ :NH3+ 166:sc= -0.165 (180deg=-0.531) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= -0.29 (180deg=-0.29) USER MOD Single : A 45 GLN : amide:sc= -0.667 X(o=-0.67,f=-0.19) USER MOD Single : A 46 MET CE :methyl 163:sc= -0.692 (180deg=-1.41!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.434 X(o=-0.43,f=-0.079) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.539 20.820 -6.720 1.00 0.00 N ATOM 2 CA MET A 1 -10.760 19.559 -5.992 1.00 0.00 C ATOM 3 C MET A 1 -10.338 19.719 -4.539 1.00 0.00 C ATOM 4 O MET A 1 -9.276 20.266 -4.240 1.00 0.00 O ATOM 5 CB MET A 1 -10.033 18.411 -6.684 1.00 0.00 C ATOM 6 CG MET A 1 -10.399 18.308 -8.133 1.00 0.00 C ATOM 7 SD MET A 1 -12.025 17.493 -8.294 1.00 0.00 S ATOM 8 CE MET A 1 -13.043 18.914 -8.731 1.00 0.00 C ATOM 0 H1 MET A 1 -11.390 21.058 -7.269 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.340 21.582 -6.041 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.730 20.711 -7.365 1.00 0.00 H new ATOM 0 HA MET A 1 -11.822 19.314 -6.000 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.957 18.555 -6.591 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.274 17.474 -6.182 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.432 19.301 -8.582 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.640 17.740 -8.671 1.00 0.00 H new ATOM 0 HE1 MET A 1 -14.096 18.659 -8.608 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.795 19.753 -8.081 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.855 19.191 -9.768 1.00 0.00 H new ATOM 20 N GLN A 2 -11.246 19.360 -3.635 1.00 0.00 N ATOM 21 CA GLN A 2 -11.056 19.631 -2.216 1.00 0.00 C ATOM 22 C GLN A 2 -10.970 21.134 -1.970 1.00 0.00 C ATOM 23 O GLN A 2 -11.215 21.937 -2.871 1.00 0.00 O ATOM 24 CB GLN A 2 -9.840 18.907 -1.635 1.00 0.00 C ATOM 25 CG GLN A 2 -10.171 17.997 -0.468 1.00 0.00 C ATOM 26 CD GLN A 2 -10.756 16.673 -0.898 1.00 0.00 C ATOM 27 OE1 GLN A 2 -10.164 15.918 -1.664 1.00 0.00 O ATOM 28 NE2 GLN A 2 -11.975 16.415 -0.430 1.00 0.00 N ATOM 0 H GLN A 2 -12.118 18.882 -3.861 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.927 19.237 -1.693 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.370 18.317 -2.422 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -9.109 19.647 -1.311 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.266 17.817 0.113 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.877 18.503 0.191 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.427 17.073 0.205 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.457 15.559 -0.706 1.00 0.00 H new ATOM 37 N ARG A 3 -10.829 21.495 -0.698 1.00 0.00 N ATOM 38 CA ARG A 3 -10.951 22.887 -0.283 1.00 0.00 C ATOM 39 C ARG A 3 -9.612 23.409 0.225 1.00 0.00 C ATOM 40 O ARG A 3 -9.301 23.304 1.413 1.00 0.00 O ATOM 41 CB ARG A 3 -12.023 23.063 0.801 1.00 0.00 C ATOM 42 CG ARG A 3 -12.625 24.459 0.875 1.00 0.00 C ATOM 43 CD ARG A 3 -12.870 24.878 2.285 1.00 0.00 C ATOM 44 NE ARG A 3 -11.658 24.826 3.091 1.00 0.00 N ATOM 45 CZ ARG A 3 -10.734 25.789 3.085 1.00 0.00 C ATOM 46 NH1 ARG A 3 -10.951 26.958 2.490 1.00 0.00 N ATOM 47 NH2 ARG A 3 -9.587 25.595 3.737 1.00 0.00 N ATOM 0 H ARG A 3 -10.631 20.844 0.061 1.00 0.00 H new ATOM 0 HA ARG A 3 -11.256 23.463 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.824 22.345 0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.586 22.818 1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.954 25.171 0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.563 24.481 0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.269 25.892 2.297 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.628 24.232 2.728 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.508 24.014 3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.841 27.136 2.024 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.228 27.677 2.500 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.424 24.718 4.233 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.873 26.323 3.740 1.00 0.00 H new ATOM 61 N GLY A 4 -8.924 24.149 -0.639 1.00 0.00 N ATOM 62 CA GLY A 4 -7.736 24.888 -0.233 1.00 0.00 C ATOM 63 C GLY A 4 -6.496 24.008 -0.346 1.00 0.00 C ATOM 64 O GLY A 4 -5.436 24.337 0.187 1.00 0.00 O ATOM 0 H GLY A 4 -9.169 24.252 -1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.619 25.773 -0.859 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.850 25.236 0.794 1.00 0.00 H new ATOM 68 N ASN A 5 -6.588 23.003 -1.213 1.00 0.00 N ATOM 69 CA ASN A 5 -5.423 22.214 -1.591 1.00 0.00 C ATOM 70 C ASN A 5 -5.778 21.250 -2.719 1.00 0.00 C ATOM 71 O ASN A 5 -6.647 20.391 -2.566 1.00 0.00 O ATOM 72 CB ASN A 5 -4.778 21.547 -0.378 1.00 0.00 C ATOM 73 CG ASN A 5 -3.322 21.928 -0.188 1.00 0.00 C ATOM 74 OD1 ASN A 5 -2.893 22.257 0.928 1.00 0.00 O ATOM 75 ND2 ASN A 5 -2.552 21.879 -1.275 1.00 0.00 N ATOM 0 H ASN A 5 -7.456 22.717 -1.665 1.00 0.00 H new ATOM 0 HA ASN A 5 -4.655 22.878 -1.987 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.337 21.818 0.517 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -4.852 20.465 -0.485 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.563 22.118 -1.210 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.952 21.602 -2.171 1.00 0.00 H new ATOM 82 N PHE A 6 -5.255 21.546 -3.905 1.00 0.00 N ATOM 83 CA PHE A 6 -5.681 20.860 -5.118 1.00 0.00 C ATOM 84 C PHE A 6 -5.056 19.471 -5.190 1.00 0.00 C ATOM 85 O PHE A 6 -3.853 19.331 -5.416 1.00 0.00 O ATOM 86 CB PHE A 6 -5.342 21.633 -6.419 1.00 0.00 C ATOM 87 CG PHE A 6 -3.994 22.293 -6.357 1.00 0.00 C ATOM 88 CD1 PHE A 6 -2.804 21.633 -6.661 1.00 0.00 C ATOM 89 CD2 PHE A 6 -3.956 23.634 -5.968 1.00 0.00 C ATOM 90 CE1 PHE A 6 -1.582 22.313 -6.615 1.00 0.00 C ATOM 91 CE2 PHE A 6 -2.755 24.322 -5.899 1.00 0.00 C ATOM 92 CZ PHE A 6 -1.572 23.674 -6.262 1.00 0.00 C ATOM 0 H PHE A 6 -4.537 22.255 -4.051 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.767 20.791 -5.055 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.369 20.946 -7.264 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.106 22.389 -6.599 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.826 20.588 -6.934 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.876 24.142 -5.717 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.660 21.800 -6.847 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.734 25.350 -5.568 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.642 24.223 -6.272 1.00 0.00 H new ATOM 102 N ARG A 7 -5.918 18.459 -5.208 1.00 0.00 N ATOM 103 CA ARG A 7 -5.488 17.097 -5.498 1.00 0.00 C ATOM 104 C ARG A 7 -6.620 16.310 -6.149 1.00 0.00 C ATOM 105 O ARG A 7 -7.782 16.714 -6.099 1.00 0.00 O ATOM 106 CB ARG A 7 -5.012 16.372 -4.232 1.00 0.00 C ATOM 107 CG ARG A 7 -6.063 16.250 -3.138 1.00 0.00 C ATOM 108 CD ARG A 7 -5.471 15.769 -1.857 1.00 0.00 C ATOM 109 NE ARG A 7 -4.370 16.610 -1.411 1.00 0.00 N ATOM 110 CZ ARG A 7 -3.368 16.162 -0.652 1.00 0.00 C ATOM 111 NH1 ARG A 7 -3.408 14.960 -0.086 1.00 0.00 N ATOM 112 NH2 ARG A 7 -2.326 16.960 -0.412 1.00 0.00 N ATOM 0 H ARG A 7 -6.917 18.557 -5.025 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.647 17.160 -6.188 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.675 15.372 -4.507 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.148 16.901 -3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.537 17.219 -2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.845 15.561 -3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.243 15.746 -1.088 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.117 14.746 -1.984 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.364 17.590 -1.693 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.218 14.356 -0.227 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.629 14.641 0.490 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.302 17.900 -0.807 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.553 16.630 0.167 1.00 0.00 H new ATOM 126 N ASN A 8 -6.296 15.090 -6.569 1.00 0.00 N ATOM 127 CA ASN A 8 -7.311 14.142 -7.011 1.00 0.00 C ATOM 128 C ASN A 8 -7.073 12.776 -6.376 1.00 0.00 C ATOM 129 O ASN A 8 -5.943 12.288 -6.331 1.00 0.00 O ATOM 130 CB ASN A 8 -7.430 14.113 -8.532 1.00 0.00 C ATOM 131 CG ASN A 8 -6.090 14.023 -9.237 1.00 0.00 C ATOM 132 OD1 ASN A 8 -5.245 14.921 -9.109 1.00 0.00 O ATOM 133 ND2 ASN A 8 -5.888 12.939 -9.986 1.00 0.00 N ATOM 0 H ASN A 8 -5.340 14.736 -6.612 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.288 14.475 -6.661 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.045 13.262 -8.825 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.949 15.011 -8.866 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.006 12.821 -10.485 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.615 12.227 -10.060 1.00 0.00 H new ATOM 140 N GLN A 9 -8.172 12.082 -6.091 1.00 0.00 N ATOM 141 CA GLN A 9 -8.107 10.681 -5.695 1.00 0.00 C ATOM 142 C GLN A 9 -9.505 10.074 -5.655 1.00 0.00 C ATOM 143 O GLN A 9 -10.491 10.773 -5.415 1.00 0.00 O ATOM 144 CB GLN A 9 -7.381 10.478 -4.362 1.00 0.00 C ATOM 145 CG GLN A 9 -6.061 9.743 -4.491 1.00 0.00 C ATOM 146 CD GLN A 9 -5.745 8.880 -3.295 1.00 0.00 C ATOM 147 OE1 GLN A 9 -6.606 8.555 -2.481 1.00 0.00 O ATOM 148 NE2 GLN A 9 -4.488 8.448 -3.225 1.00 0.00 N ATOM 0 H GLN A 9 -9.116 12.467 -6.127 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.518 10.161 -6.450 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.201 11.451 -3.905 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.031 9.923 -3.686 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.085 9.120 -5.385 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.260 10.469 -4.630 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.807 8.745 -3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.206 7.820 -2.472 1.00 0.00 H new ATOM 157 N ARG A 10 -9.596 8.824 -6.100 1.00 0.00 N ATOM 158 CA ARG A 10 -10.888 8.191 -6.333 1.00 0.00 C ATOM 159 C ARG A 10 -11.252 7.283 -5.162 1.00 0.00 C ATOM 160 O ARG A 10 -10.540 7.229 -4.159 1.00 0.00 O ATOM 161 CB ARG A 10 -10.896 7.383 -7.637 1.00 0.00 C ATOM 162 CG ARG A 10 -9.701 6.459 -7.819 1.00 0.00 C ATOM 163 CD ARG A 10 -8.799 6.933 -8.908 1.00 0.00 C ATOM 164 NE ARG A 10 -7.399 6.914 -8.508 1.00 0.00 N ATOM 165 CZ ARG A 10 -6.389 6.996 -9.377 1.00 0.00 C ATOM 166 NH1 ARG A 10 -6.594 7.300 -10.655 1.00 0.00 N ATOM 167 NH2 ARG A 10 -5.141 6.823 -8.941 1.00 0.00 N ATOM 0 H ARG A 10 -8.792 8.231 -6.306 1.00 0.00 H new ATOM 0 HA ARG A 10 -11.630 8.985 -6.422 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.808 6.787 -7.674 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.934 8.076 -8.478 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.143 6.398 -6.885 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.051 5.452 -8.048 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.933 6.304 -9.788 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.080 7.946 -9.195 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.179 6.834 -7.515 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.540 7.477 -10.992 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.805 7.356 -11.299 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.967 6.631 -7.954 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.360 6.883 -9.594 1.00 0.00 H new ATOM 181 N LYS A 11 -12.468 6.745 -5.215 1.00 0.00 N ATOM 182 CA LYS A 11 -13.045 6.053 -4.070 1.00 0.00 C ATOM 183 C LYS A 11 -13.887 4.870 -4.534 1.00 0.00 C ATOM 184 O LYS A 11 -14.866 5.036 -5.262 1.00 0.00 O ATOM 185 CB LYS A 11 -13.916 6.984 -3.224 1.00 0.00 C ATOM 186 CG LYS A 11 -14.806 7.916 -4.046 1.00 0.00 C ATOM 187 CD LYS A 11 -16.274 7.821 -3.673 1.00 0.00 C ATOM 188 CE LYS A 11 -16.936 6.570 -4.088 1.00 0.00 C ATOM 189 NZ LYS A 11 -18.366 6.565 -3.751 1.00 0.00 N ATOM 0 H LYS A 11 -13.070 6.776 -6.038 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.216 5.702 -3.456 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.545 6.381 -2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.272 7.585 -2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.469 8.944 -3.910 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.690 7.680 -5.104 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.368 7.924 -2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.804 8.662 -4.120 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.817 6.436 -5.163 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.447 5.724 -3.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.792 5.668 -4.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.481 6.667 -2.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.839 7.357 -4.232 1.00 0.00 H new ATOM 203 N ILE A 12 -13.381 3.669 -4.264 1.00 0.00 N ATOM 204 CA ILE A 12 -13.961 2.456 -4.825 1.00 0.00 C ATOM 205 C ILE A 12 -13.600 1.248 -3.968 1.00 0.00 C ATOM 206 O ILE A 12 -12.438 0.854 -3.874 1.00 0.00 O ATOM 207 CB ILE A 12 -13.495 2.272 -6.320 1.00 0.00 C ATOM 208 CG1 ILE A 12 -14.159 0.999 -6.906 1.00 0.00 C ATOM 209 CG2 ILE A 12 -11.959 2.248 -6.467 1.00 0.00 C ATOM 210 CD1 ILE A 12 -14.930 1.230 -8.228 1.00 0.00 C ATOM 0 H ILE A 12 -12.573 3.512 -3.662 1.00 0.00 H new ATOM 0 HA ILE A 12 -15.047 2.545 -4.824 1.00 0.00 H new ATOM 0 HB ILE A 12 -13.822 3.140 -6.893 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -13.388 0.247 -7.076 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -14.846 0.589 -6.166 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -11.696 2.119 -7.517 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -11.544 3.187 -6.102 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -11.551 1.421 -5.886 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -15.362 0.288 -8.567 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -15.726 1.956 -8.063 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -14.246 1.609 -8.987 1.00 0.00 H new ATOM 222 N ILE A 13 -14.563 0.827 -3.161 1.00 0.00 N ATOM 223 CA ILE A 13 -14.366 -0.265 -2.220 1.00 0.00 C ATOM 224 C ILE A 13 -13.981 -1.545 -2.943 1.00 0.00 C ATOM 225 O ILE A 13 -14.831 -2.379 -3.261 1.00 0.00 O ATOM 226 CB ILE A 13 -15.707 -0.448 -1.387 1.00 0.00 C ATOM 227 CG1 ILE A 13 -16.877 -0.670 -2.378 1.00 0.00 C ATOM 228 CG2 ILE A 13 -15.963 0.736 -0.432 1.00 0.00 C ATOM 229 CD1 ILE A 13 -17.780 -1.883 -2.046 1.00 0.00 C ATOM 0 H ILE A 13 -15.499 1.231 -3.140 1.00 0.00 H new ATOM 0 HA ILE A 13 -13.545 -0.031 -1.543 1.00 0.00 H new ATOM 0 HB ILE A 13 -15.616 -1.322 -0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -17.493 0.229 -2.401 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -16.468 -0.801 -3.380 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -16.890 0.567 0.116 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -15.135 0.821 0.272 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -16.045 1.657 -1.009 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -18.572 -1.962 -2.791 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -17.182 -2.794 -2.053 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -18.223 -1.748 -1.059 1.00 0.00 H new ATOM 241 N LYS A 14 -12.674 -1.772 -3.053 1.00 0.00 N ATOM 242 CA LYS A 14 -12.158 -3.056 -3.513 1.00 0.00 C ATOM 243 C LYS A 14 -10.662 -3.156 -3.226 1.00 0.00 C ATOM 244 O LYS A 14 -9.888 -2.280 -3.619 1.00 0.00 O ATOM 245 CB LYS A 14 -12.392 -3.260 -5.010 1.00 0.00 C ATOM 246 CG LYS A 14 -11.839 -2.134 -5.884 1.00 0.00 C ATOM 247 CD LYS A 14 -11.021 -2.637 -7.058 1.00 0.00 C ATOM 248 CE LYS A 14 -11.789 -2.852 -8.299 1.00 0.00 C ATOM 249 NZ LYS A 14 -12.256 -4.239 -8.425 1.00 0.00 N ATOM 0 H LYS A 14 -11.955 -1.084 -2.830 1.00 0.00 H new ATOM 0 HA LYS A 14 -12.697 -3.833 -2.971 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.934 -4.201 -5.314 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -13.463 -3.354 -5.191 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.668 -1.532 -6.258 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.220 -1.478 -5.272 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.223 -1.922 -7.260 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.544 -3.575 -6.775 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.646 -2.178 -8.316 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.167 -2.599 -9.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.791 -4.346 -9.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.438 -4.881 -8.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.870 -4.473 -7.619 1.00 0.00 H new ATOM 263 N CYS A 15 -10.309 -4.095 -2.355 1.00 0.00 N ATOM 264 CA CYS A 15 -8.996 -4.067 -1.701 1.00 0.00 C ATOM 265 C CYS A 15 -8.040 -5.008 -2.424 1.00 0.00 C ATOM 266 O CYS A 15 -8.142 -6.231 -2.301 1.00 0.00 O ATOM 267 CB CYS A 15 -9.141 -4.416 -0.222 1.00 0.00 C ATOM 268 SG CYS A 15 -7.667 -4.137 0.782 1.00 0.00 S ATOM 0 H CYS A 15 -10.903 -4.879 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 15 -8.575 -3.063 -1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.961 -3.830 0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.424 -5.465 -0.139 1.00 0.00 H new ATOM 273 N PHE A 16 -6.926 -4.433 -2.883 1.00 0.00 N ATOM 274 CA PHE A 16 -5.911 -5.200 -3.582 1.00 0.00 C ATOM 275 C PHE A 16 -5.159 -6.128 -2.634 1.00 0.00 C ATOM 276 O PHE A 16 -4.330 -6.933 -3.078 1.00 0.00 O ATOM 277 CB PHE A 16 -4.878 -4.317 -4.337 1.00 0.00 C ATOM 278 CG PHE A 16 -5.448 -3.732 -5.598 1.00 0.00 C ATOM 279 CD1 PHE A 16 -5.505 -4.426 -6.806 1.00 0.00 C ATOM 280 CD2 PHE A 16 -6.007 -2.454 -5.513 1.00 0.00 C ATOM 281 CE1 PHE A 16 -6.124 -3.858 -7.924 1.00 0.00 C ATOM 282 CE2 PHE A 16 -6.622 -1.871 -6.610 1.00 0.00 C ATOM 283 CZ PHE A 16 -6.687 -2.575 -7.814 1.00 0.00 C ATOM 0 H PHE A 16 -6.711 -3.441 -2.780 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.460 -5.784 -4.321 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.544 -3.511 -3.683 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -4.000 -4.915 -4.580 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.067 -5.411 -6.879 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -5.959 -1.913 -4.580 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -6.169 -4.398 -8.859 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -7.047 -0.881 -6.534 1.00 0.00 H new ATOM 0 HZ PHE A 16 -7.174 -2.130 -8.669 1.00 0.00 H new ATOM 293 N ASN A 17 -5.234 -5.829 -1.344 1.00 0.00 N ATOM 294 CA ASN A 17 -4.222 -6.289 -0.386 1.00 0.00 C ATOM 295 C ASN A 17 -4.656 -7.610 0.232 1.00 0.00 C ATOM 296 O ASN A 17 -3.961 -8.620 0.129 1.00 0.00 O ATOM 297 CB ASN A 17 -3.924 -5.188 0.633 1.00 0.00 C ATOM 298 CG ASN A 17 -2.737 -5.493 1.521 1.00 0.00 C ATOM 299 OD1 ASN A 17 -2.963 -6.321 2.544 1.00 0.00 O flip ATOM 300 ND2 ASN A 17 -1.596 -5.111 1.209 1.00 0.00 N flip ATOM 0 H ASN A 17 -5.982 -5.271 -0.931 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.278 -6.489 -0.894 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.741 -4.253 0.103 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.804 -5.033 1.257 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.468 -4.478 0.420 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.787 -5.431 1.742 1.00 0.00 H new ATOM 307 N CYS A 18 -5.892 -7.626 0.731 1.00 0.00 N ATOM 308 CA CYS A 18 -6.506 -8.865 1.189 1.00 0.00 C ATOM 309 C CYS A 18 -7.263 -9.539 0.052 1.00 0.00 C ATOM 310 O CYS A 18 -7.476 -10.751 0.059 1.00 0.00 O ATOM 311 CB CYS A 18 -7.389 -8.636 2.410 1.00 0.00 C ATOM 312 SG CYS A 18 -8.689 -7.400 2.193 1.00 0.00 S ATOM 0 H CYS A 18 -6.482 -6.799 0.827 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.712 -9.542 1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.852 -9.583 2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.757 -8.334 3.245 1.00 0.00 H new ATOM 317 N GLY A 19 -7.872 -8.706 -0.792 1.00 0.00 N ATOM 318 CA GLY A 19 -8.636 -9.207 -1.926 1.00 0.00 C ATOM 319 C GLY A 19 -10.097 -9.410 -1.538 1.00 0.00 C ATOM 320 O GLY A 19 -10.855 -10.066 -2.253 1.00 0.00 O ATOM 0 H GLY A 19 -7.850 -7.690 -0.710 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.568 -8.504 -2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.211 -10.150 -2.271 1.00 0.00 H new ATOM 324 N LYS A 20 -10.528 -8.651 -0.534 1.00 0.00 N ATOM 325 CA LYS A 20 -11.938 -8.590 -0.174 1.00 0.00 C ATOM 326 C LYS A 20 -12.569 -7.309 -0.711 1.00 0.00 C ATOM 327 O LYS A 20 -11.869 -6.358 -1.061 1.00 0.00 O ATOM 328 CB LYS A 20 -12.141 -8.647 1.341 1.00 0.00 C ATOM 329 CG LYS A 20 -12.001 -10.050 1.932 1.00 0.00 C ATOM 330 CD LYS A 20 -13.142 -10.424 2.859 1.00 0.00 C ATOM 331 CE LYS A 20 -12.724 -10.916 4.186 1.00 0.00 C ATOM 332 NZ LYS A 20 -12.251 -9.829 5.054 1.00 0.00 N ATOM 0 H LYS A 20 -9.920 -8.070 0.043 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.420 -9.459 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.417 -7.988 1.820 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.132 -8.260 1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.948 -10.776 1.120 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.061 -10.115 2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.782 -9.552 2.995 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.747 -11.191 2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.562 -11.423 4.665 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.931 -11.654 4.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.968 -10.219 5.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.435 -9.361 4.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.015 -9.137 5.191 1.00 0.00 H new ATOM 346 N GLU A 21 -13.877 -7.191 -0.484 1.00 0.00 N ATOM 347 CA GLU A 21 -14.606 -5.987 -0.850 1.00 0.00 C ATOM 348 C GLU A 21 -15.070 -5.244 0.400 1.00 0.00 C ATOM 349 O GLU A 21 -15.709 -5.824 1.279 1.00 0.00 O ATOM 350 CB GLU A 21 -15.799 -6.415 -1.716 1.00 0.00 C ATOM 351 CG GLU A 21 -17.022 -6.925 -1.208 1.00 0.00 C ATOM 352 CD GLU A 21 -17.700 -7.999 -2.006 1.00 0.00 C ATOM 353 OE1 GLU A 21 -17.123 -8.747 -2.777 1.00 0.00 O ATOM 354 OE2 GLU A 21 -18.922 -8.071 -1.757 1.00 0.00 O ATOM 0 H GLU A 21 -14.448 -7.915 -0.049 1.00 0.00 H new ATOM 0 HA GLU A 21 -13.967 -5.303 -1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -16.062 -5.545 -2.318 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -15.418 -7.173 -2.401 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -16.836 -7.314 -0.207 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -17.717 -6.092 -1.102 1.00 0.00 H new ATOM 361 N GLY A 22 -14.935 -3.921 0.359 1.00 0.00 N ATOM 362 CA GLY A 22 -15.559 -3.060 1.355 1.00 0.00 C ATOM 363 C GLY A 22 -14.496 -2.326 2.167 1.00 0.00 C ATOM 364 O GLY A 22 -14.796 -1.737 3.208 1.00 0.00 O ATOM 0 H GLY A 22 -14.400 -3.424 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -16.212 -2.339 0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -16.185 -3.656 2.019 1.00 0.00 H new ATOM 368 N HIS A 23 -13.323 -2.165 1.561 1.00 0.00 N ATOM 369 CA HIS A 23 -12.328 -1.222 2.063 1.00 0.00 C ATOM 370 C HIS A 23 -11.152 -1.132 1.100 1.00 0.00 C ATOM 371 O HIS A 23 -11.137 -1.773 0.050 1.00 0.00 O ATOM 372 CB HIS A 23 -11.810 -1.568 3.481 1.00 0.00 C ATOM 373 CG HIS A 23 -11.087 -2.885 3.529 1.00 0.00 C ATOM 374 ND1 HIS A 23 -11.715 -4.104 3.564 1.00 0.00 N ATOM 375 CD2 HIS A 23 -9.775 -3.147 3.293 1.00 0.00 C ATOM 376 CE1 HIS A 23 -10.817 -5.061 3.384 1.00 0.00 C ATOM 377 NE2 HIS A 23 -9.637 -4.509 3.210 1.00 0.00 N ATOM 0 H HIS A 23 -13.039 -2.674 0.724 1.00 0.00 H new ATOM 0 HA HIS A 23 -12.833 -0.259 2.135 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.141 -0.778 3.822 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.651 -1.594 4.174 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -12.714 -4.250 3.706 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.986 -2.417 3.190 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -11.021 -6.122 3.381 1.00 0.00 H new ATOM 385 N ILE A 24 -10.238 -0.214 1.400 1.00 0.00 N ATOM 386 CA ILE A 24 -9.084 0.018 0.546 1.00 0.00 C ATOM 387 C ILE A 24 -7.804 -0.436 1.237 1.00 0.00 C ATOM 388 O ILE A 24 -7.771 -0.672 2.442 1.00 0.00 O ATOM 389 CB ILE A 24 -9.012 1.535 0.122 1.00 0.00 C ATOM 390 CG1 ILE A 24 -8.888 2.412 1.395 1.00 0.00 C ATOM 391 CG2 ILE A 24 -10.199 1.962 -0.767 1.00 0.00 C ATOM 392 CD1 ILE A 24 -8.353 3.841 1.139 1.00 0.00 C ATOM 0 H ILE A 24 -10.277 0.380 2.228 1.00 0.00 H new ATOM 0 HA ILE A 24 -9.192 -0.576 -0.362 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.127 1.679 -0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.867 2.484 1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -8.227 1.912 2.103 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.097 3.015 -1.028 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -10.207 1.361 -1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.132 1.811 -0.225 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.299 4.384 2.083 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -7.359 3.783 0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.024 4.364 0.458 1.00 0.00 H new ATOM 404 N ALA A 25 -6.732 -0.521 0.454 1.00 0.00 N ATOM 405 CA ALA A 25 -5.538 -1.250 0.910 1.00 0.00 C ATOM 406 C ALA A 25 -4.676 -0.350 1.780 1.00 0.00 C ATOM 407 O ALA A 25 -4.132 -0.791 2.800 1.00 0.00 O ATOM 408 CB ALA A 25 -4.776 -1.722 -0.333 1.00 0.00 C ATOM 0 H ALA A 25 -6.658 -0.108 -0.476 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.818 -2.112 1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.883 -2.267 -0.027 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.416 -2.376 -0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.486 -0.859 -0.932 1.00 0.00 H new ATOM 414 N LYS A 26 -4.805 0.957 1.555 1.00 0.00 N ATOM 415 CA LYS A 26 -4.207 1.952 2.431 1.00 0.00 C ATOM 416 C LYS A 26 -4.753 1.820 3.848 1.00 0.00 C ATOM 417 O LYS A 26 -4.201 2.384 4.794 1.00 0.00 O ATOM 418 CB LYS A 26 -4.462 3.376 1.931 1.00 0.00 C ATOM 419 CG LYS A 26 -3.314 4.346 2.213 1.00 0.00 C ATOM 420 CD LYS A 26 -3.681 5.795 1.958 1.00 0.00 C ATOM 421 CE LYS A 26 -4.132 6.085 0.584 1.00 0.00 C ATOM 422 NZ LYS A 26 -5.591 6.232 0.501 1.00 0.00 N ATOM 0 H LYS A 26 -5.322 1.349 0.768 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.133 1.769 2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.644 3.346 0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.370 3.757 2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.999 4.235 3.251 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.460 4.079 1.590 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.470 6.083 2.653 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.816 6.419 2.181 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.655 7.000 0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.811 5.282 -0.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.889 6.180 -0.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.048 5.469 1.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.870 7.151 0.899 1.00 0.00 H new ATOM 436 N ASN A 27 -5.963 1.276 3.942 1.00 0.00 N ATOM 437 CA ASN A 27 -6.686 1.233 5.204 1.00 0.00 C ATOM 438 C ASN A 27 -6.857 -0.206 5.675 1.00 0.00 C ATOM 439 O ASN A 27 -7.818 -0.545 6.361 1.00 0.00 O ATOM 440 CB ASN A 27 -7.989 2.028 5.134 1.00 0.00 C ATOM 441 CG ASN A 27 -7.781 3.527 5.226 1.00 0.00 C ATOM 442 OD1 ASN A 27 -6.741 3.994 5.713 1.00 0.00 O ATOM 443 ND2 ASN A 27 -8.794 4.290 4.816 1.00 0.00 N ATOM 0 H ASN A 27 -6.462 0.859 3.156 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.093 1.733 5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.499 1.795 4.199 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.646 1.709 5.943 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.733 5.305 4.897 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.630 3.859 4.422 1.00 0.00 H new ATOM 450 N CYS A 28 -5.898 -1.046 5.297 1.00 0.00 N ATOM 451 CA CYS A 28 -6.046 -2.490 5.497 1.00 0.00 C ATOM 452 C CYS A 28 -5.197 -2.938 6.678 1.00 0.00 C ATOM 453 O CYS A 28 -3.969 -2.986 6.600 1.00 0.00 O ATOM 454 CB CYS A 28 -5.684 -3.235 4.213 1.00 0.00 C ATOM 455 SG CYS A 28 -6.112 -4.987 4.199 1.00 0.00 S ATOM 0 H CYS A 28 -5.023 -0.762 4.857 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.084 -2.726 5.730 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.184 -2.748 3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.611 -3.137 4.045 1.00 0.00 H new ATOM 460 N ARG A 29 -5.874 -3.418 7.718 1.00 0.00 N ATOM 461 CA ARG A 29 -5.196 -4.008 8.862 1.00 0.00 C ATOM 462 C ARG A 29 -5.308 -5.532 8.817 1.00 0.00 C ATOM 463 O ARG A 29 -5.107 -6.203 9.836 1.00 0.00 O ATOM 464 CB ARG A 29 -5.764 -3.490 10.190 1.00 0.00 C ATOM 465 CG ARG A 29 -7.280 -3.560 10.302 1.00 0.00 C ATOM 466 CD ARG A 29 -7.717 -3.851 11.697 1.00 0.00 C ATOM 467 NE ARG A 29 -9.027 -3.287 11.991 1.00 0.00 N ATOM 468 CZ ARG A 29 -9.920 -3.885 12.783 1.00 0.00 C ATOM 469 NH1 ARG A 29 -9.597 -4.944 13.519 1.00 0.00 N ATOM 470 NH2 ARG A 29 -11.148 -3.375 12.880 1.00 0.00 N ATOM 0 H ARG A 29 -6.891 -3.409 7.789 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.148 -3.715 8.805 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.326 -4.065 11.006 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.450 -2.455 10.325 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.713 -2.615 9.975 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.659 -4.333 9.633 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.745 -4.930 11.850 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.985 -3.449 12.397 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.274 -2.391 11.571 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.648 -5.318 13.486 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.298 -5.383 14.116 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.396 -2.538 12.353 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.840 -3.822 13.482 1.00 0.00 H new ATOM 484 N ALA A 30 -5.249 -6.058 7.605 1.00 0.00 N ATOM 485 CA ALA A 30 -5.044 -7.488 7.377 1.00 0.00 C ATOM 486 C ALA A 30 -3.739 -7.953 8.006 1.00 0.00 C ATOM 487 O ALA A 30 -2.723 -7.258 7.902 1.00 0.00 O ATOM 488 CB ALA A 30 -5.016 -7.702 5.852 1.00 0.00 C ATOM 0 H ALA A 30 -5.341 -5.511 6.749 1.00 0.00 H new ATOM 0 HA ALA A 30 -5.845 -8.068 7.835 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.864 -8.760 5.636 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.963 -7.376 5.421 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.201 -7.123 5.418 1.00 0.00 H new ATOM 494 N PRO A 31 -3.686 -9.223 8.455 1.00 0.00 N ATOM 495 CA PRO A 31 -2.402 -9.918 8.533 1.00 0.00 C ATOM 496 C PRO A 31 -2.034 -10.456 7.156 1.00 0.00 C ATOM 497 O PRO A 31 -2.892 -10.997 6.447 1.00 0.00 O ATOM 498 CB PRO A 31 -2.758 -10.867 9.673 1.00 0.00 C ATOM 499 CG PRO A 31 -4.251 -11.128 9.522 1.00 0.00 C ATOM 500 CD PRO A 31 -4.845 -10.085 8.627 1.00 0.00 C ATOM 0 HA PRO A 31 -1.477 -9.386 8.756 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -2.187 -11.793 9.607 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -2.532 -10.421 10.642 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -4.418 -12.121 9.104 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.737 -11.107 10.498 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.203 -10.498 7.684 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.686 -9.568 9.088 1.00 0.00 H new ATOM 508 N ARG A 32 -0.730 -10.631 6.943 1.00 0.00 N ATOM 509 CA ARG A 32 -0.226 -11.422 5.829 1.00 0.00 C ATOM 510 C ARG A 32 -0.538 -10.738 4.501 1.00 0.00 C ATOM 511 O ARG A 32 -1.662 -10.292 4.269 1.00 0.00 O ATOM 512 CB ARG A 32 -0.800 -12.844 5.828 1.00 0.00 C ATOM 513 CG ARG A 32 0.220 -13.940 5.554 1.00 0.00 C ATOM 514 CD ARG A 32 0.493 -14.755 6.773 1.00 0.00 C ATOM 515 NE ARG A 32 1.919 -14.957 6.989 1.00 0.00 N ATOM 516 CZ ARG A 32 2.433 -16.091 7.468 1.00 0.00 C ATOM 517 NH1 ARG A 32 1.657 -17.048 7.969 1.00 0.00 N ATOM 518 NH2 ARG A 32 3.757 -16.246 7.496 1.00 0.00 N ATOM 0 H ARG A 32 -0.002 -10.231 7.534 1.00 0.00 H new ATOM 0 HA ARG A 32 0.854 -11.497 5.953 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.267 -13.034 6.795 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.588 -12.903 5.077 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.146 -14.588 4.758 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.149 -13.493 5.199 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.061 -14.261 7.643 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.000 -15.723 6.679 1.00 0.00 H new ATOM 0 HE ARG A 32 2.556 -14.193 6.763 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.645 -16.924 7.993 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.074 -17.906 8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.365 -15.502 7.154 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.162 -17.109 7.860 1.00 0.00 H new ATOM 532 N LYS A 33 0.394 -10.871 3.559 1.00 0.00 N ATOM 533 CA LYS A 33 0.110 -10.567 2.159 1.00 0.00 C ATOM 534 C LYS A 33 1.258 -11.028 1.273 1.00 0.00 C ATOM 535 O LYS A 33 1.202 -12.090 0.655 1.00 0.00 O ATOM 536 CB LYS A 33 -0.132 -9.074 1.941 1.00 0.00 C ATOM 537 CG LYS A 33 -1.308 -8.766 1.013 1.00 0.00 C ATOM 538 CD LYS A 33 -0.940 -8.832 -0.457 1.00 0.00 C ATOM 539 CE LYS A 33 -1.711 -9.814 -1.243 1.00 0.00 C ATOM 540 NZ LYS A 33 -0.850 -10.845 -1.836 1.00 0.00 N ATOM 0 H LYS A 33 1.347 -11.186 3.739 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.800 -11.103 1.890 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.310 -8.600 2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.772 -8.626 1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.114 -9.472 1.211 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.692 -7.772 1.241 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.080 -7.845 -0.897 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.120 -9.071 -0.542 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.454 -10.288 -0.602 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.255 -9.298 -2.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.436 -11.635 -2.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.323 -10.439 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.180 -11.192 -1.120 1.00 0.00 H new ATOM 554 N ARG A 34 2.340 -10.252 1.288 1.00 0.00 N ATOM 555 CA ARG A 34 3.574 -10.660 0.627 1.00 0.00 C ATOM 556 C ARG A 34 4.645 -9.583 0.799 1.00 0.00 C ATOM 557 O ARG A 34 4.354 -8.481 1.269 1.00 0.00 O ATOM 558 CB ARG A 34 3.357 -10.937 -0.866 1.00 0.00 C ATOM 559 CG ARG A 34 2.659 -9.818 -1.625 1.00 0.00 C ATOM 560 CD ARG A 34 3.344 -9.517 -2.915 1.00 0.00 C ATOM 561 NE ARG A 34 2.399 -9.313 -4.003 1.00 0.00 N ATOM 562 CZ ARG A 34 2.629 -9.710 -5.256 1.00 0.00 C ATOM 563 NH1 ARG A 34 3.823 -10.153 -5.637 1.00 0.00 N ATOM 564 NH2 ARG A 34 1.653 -9.613 -6.159 1.00 0.00 N ATOM 0 H ARG A 34 2.386 -9.343 1.748 1.00 0.00 H new ATOM 0 HA ARG A 34 3.905 -11.586 1.097 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.325 -11.125 -1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.770 -11.850 -0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.624 -10.100 -1.819 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.634 -8.920 -1.008 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.960 -8.625 -2.798 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.016 -10.337 -3.168 1.00 0.00 H new ATOM 0 HE ARG A 34 1.517 -8.843 -3.797 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.589 -10.195 -4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.973 -10.451 -6.601 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.743 -9.239 -5.889 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.816 -9.913 -7.120 1.00 0.00 H new ATOM 578 N GLY A 35 5.791 -9.814 0.163 1.00 0.00 N ATOM 579 CA GLY A 35 6.765 -8.752 -0.065 1.00 0.00 C ATOM 580 C GLY A 35 7.720 -8.643 1.120 1.00 0.00 C ATOM 581 O GLY A 35 8.197 -9.654 1.639 1.00 0.00 O ATOM 0 H GLY A 35 6.067 -10.725 -0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.328 -8.955 -0.976 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.250 -7.803 -0.214 1.00 0.00 H new ATOM 585 N CYS A 36 8.189 -7.421 1.361 1.00 0.00 N ATOM 586 CA CYS A 36 9.309 -7.197 2.267 1.00 0.00 C ATOM 587 C CYS A 36 8.871 -6.337 3.448 1.00 0.00 C ATOM 588 O CYS A 36 8.647 -5.135 3.306 1.00 0.00 O ATOM 589 CB CYS A 36 10.494 -6.575 1.530 1.00 0.00 C ATOM 590 SG CYS A 36 12.053 -6.626 2.445 1.00 0.00 S ATOM 0 H CYS A 36 7.810 -6.572 0.941 1.00 0.00 H new ATOM 0 HA CYS A 36 9.639 -8.161 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 36 10.627 -7.092 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 36 10.257 -5.537 1.297 1.00 0.00 H new ATOM 595 N TRP A 37 9.041 -6.898 4.645 1.00 0.00 N ATOM 596 CA TRP A 37 8.714 -6.182 5.869 1.00 0.00 C ATOM 597 C TRP A 37 9.984 -5.689 6.558 1.00 0.00 C ATOM 598 O TRP A 37 9.943 -5.249 7.709 1.00 0.00 O ATOM 599 CB TRP A 37 7.842 -7.032 6.795 1.00 0.00 C ATOM 600 CG TRP A 37 6.375 -6.858 6.614 1.00 0.00 C ATOM 601 CD1 TRP A 37 5.730 -6.237 5.578 1.00 0.00 C ATOM 602 CD2 TRP A 37 5.342 -7.417 7.443 1.00 0.00 C ATOM 603 NE1 TRP A 37 4.369 -6.292 5.762 1.00 0.00 N ATOM 604 CE2 TRP A 37 4.104 -7.030 6.881 1.00 0.00 C ATOM 605 CE3 TRP A 37 5.358 -8.197 8.594 1.00 0.00 C ATOM 606 CZ2 TRP A 37 2.890 -7.390 7.448 1.00 0.00 C ATOM 607 CZ3 TRP A 37 4.151 -8.564 9.152 1.00 0.00 C ATOM 608 CH2 TRP A 37 2.937 -8.172 8.592 1.00 0.00 C ATOM 0 H TRP A 37 9.402 -7.841 4.789 1.00 0.00 H new ATOM 0 HA TRP A 37 8.124 -5.303 5.608 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.090 -8.082 6.640 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.096 -6.794 7.828 1.00 0.00 H new ATOM 0 HD1 TRP A 37 6.221 -5.771 4.736 1.00 0.00 H new ATOM 0 HE1 TRP A 37 3.671 -5.854 5.161 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.291 -8.508 9.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.951 -7.075 7.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 4.147 -9.171 10.046 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.014 -8.483 9.058 1.00 0.00 H new ATOM 619 N LYS A 38 11.035 -5.522 5.762 1.00 0.00 N ATOM 620 CA LYS A 38 12.210 -4.770 6.194 1.00 0.00 C ATOM 621 C LYS A 38 12.115 -3.328 5.706 1.00 0.00 C ATOM 622 O LYS A 38 11.770 -2.424 6.467 1.00 0.00 O ATOM 623 CB LYS A 38 13.497 -5.395 5.647 1.00 0.00 C ATOM 624 CG LYS A 38 14.772 -4.669 6.067 1.00 0.00 C ATOM 625 CD LYS A 38 15.925 -4.873 5.101 1.00 0.00 C ATOM 626 CE LYS A 38 17.257 -4.922 5.733 1.00 0.00 C ATOM 627 NZ LYS A 38 17.586 -6.267 6.222 1.00 0.00 N ATOM 0 H LYS A 38 11.098 -5.896 4.815 1.00 0.00 H new ATOM 0 HA LYS A 38 12.240 -4.795 7.283 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.555 -6.431 5.981 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.445 -5.414 4.558 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.563 -3.603 6.153 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.070 -5.016 7.056 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.763 -5.802 4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.915 -4.066 4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 38 18.011 -4.604 5.014 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.290 -4.216 6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.530 -6.256 6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.881 -6.562 6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.580 -6.937 5.426 1.00 0.00 H new ATOM 641 N CYS A 39 12.147 -3.180 4.382 1.00 0.00 N ATOM 642 CA CYS A 39 11.994 -1.874 3.761 1.00 0.00 C ATOM 643 C CYS A 39 10.521 -1.503 3.645 1.00 0.00 C ATOM 644 O CYS A 39 10.147 -0.335 3.706 1.00 0.00 O ATOM 645 CB CYS A 39 12.703 -1.810 2.411 1.00 0.00 C ATOM 646 SG CYS A 39 12.214 -3.094 1.236 1.00 0.00 S ATOM 0 H CYS A 39 12.277 -3.949 3.724 1.00 0.00 H new ATOM 0 HA CYS A 39 12.473 -1.136 4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 39 12.513 -0.835 1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.778 -1.880 2.577 1.00 0.00 H new ATOM 651 N GLY A 40 9.687 -2.528 3.491 1.00 0.00 N ATOM 652 CA GLY A 40 8.258 -2.321 3.299 1.00 0.00 C ATOM 653 C GLY A 40 7.869 -2.595 1.851 1.00 0.00 C ATOM 654 O GLY A 40 6.702 -2.840 1.543 1.00 0.00 O ATOM 0 H GLY A 40 9.976 -3.506 3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.697 -2.978 3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.994 -1.298 3.565 1.00 0.00 H new ATOM 658 N LYS A 41 8.800 -2.289 0.950 1.00 0.00 N ATOM 659 CA LYS A 41 8.550 -2.417 -0.477 1.00 0.00 C ATOM 660 C LYS A 41 8.244 -3.867 -0.839 1.00 0.00 C ATOM 661 O LYS A 41 8.297 -4.756 0.011 1.00 0.00 O ATOM 662 CB LYS A 41 9.742 -1.939 -1.310 1.00 0.00 C ATOM 663 CG LYS A 41 9.347 -1.234 -2.608 1.00 0.00 C ATOM 664 CD LYS A 41 9.495 -2.116 -3.834 1.00 0.00 C ATOM 665 CE LYS A 41 10.466 -1.628 -4.831 1.00 0.00 C ATOM 666 NZ LYS A 41 11.842 -1.647 -4.317 1.00 0.00 N ATOM 0 H LYS A 41 9.733 -1.951 1.186 1.00 0.00 H new ATOM 0 HA LYS A 41 7.691 -1.787 -0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.345 -1.259 -0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.372 -2.796 -1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.313 -0.899 -2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.963 -0.343 -2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.795 -3.114 -3.513 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.521 -2.215 -4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.406 -2.245 -5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.203 -0.612 -5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.491 -1.296 -5.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.907 -1.038 -3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.103 -2.620 -4.060 1.00 0.00 H new ATOM 680 N GLU A 42 7.728 -4.054 -2.051 1.00 0.00 N ATOM 681 CA GLU A 42 7.178 -5.343 -2.453 1.00 0.00 C ATOM 682 C GLU A 42 7.836 -5.824 -3.740 1.00 0.00 C ATOM 683 O GLU A 42 7.321 -5.612 -4.838 1.00 0.00 O ATOM 684 CB GLU A 42 5.665 -5.162 -2.628 1.00 0.00 C ATOM 685 CG GLU A 42 4.729 -6.225 -2.706 1.00 0.00 C ATOM 686 CD GLU A 42 4.028 -6.425 -4.017 1.00 0.00 C ATOM 687 OE1 GLU A 42 3.057 -5.784 -4.379 1.00 0.00 O ATOM 688 OE2 GLU A 42 4.595 -7.282 -4.729 1.00 0.00 O ATOM 0 H GLU A 42 7.680 -3.331 -2.769 1.00 0.00 H new ATOM 0 HA GLU A 42 7.374 -6.103 -1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.339 -4.534 -1.799 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.535 -4.579 -3.540 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.247 -7.151 -2.455 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.972 -6.065 -1.939 1.00 0.00 H new ATOM 695 N GLY A 43 9.061 -6.326 -3.598 1.00 0.00 N ATOM 696 CA GLY A 43 9.863 -6.707 -4.753 1.00 0.00 C ATOM 697 C GLY A 43 11.093 -7.492 -4.312 1.00 0.00 C ATOM 698 O GLY A 43 12.063 -7.623 -5.059 1.00 0.00 O ATOM 0 H GLY A 43 9.516 -6.477 -2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 43 9.265 -7.310 -5.436 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.170 -5.816 -5.300 1.00 0.00 H new ATOM 702 N HIS A 44 10.958 -8.167 -3.174 1.00 0.00 N ATOM 703 CA HIS A 44 11.991 -9.081 -2.704 1.00 0.00 C ATOM 704 C HIS A 44 11.638 -9.607 -1.316 1.00 0.00 C ATOM 705 O HIS A 44 10.705 -9.123 -0.675 1.00 0.00 O ATOM 706 CB HIS A 44 13.405 -8.447 -2.656 1.00 0.00 C ATOM 707 CG HIS A 44 13.435 -7.170 -1.870 1.00 0.00 C ATOM 708 ND1 HIS A 44 13.025 -5.954 -2.355 1.00 0.00 N ATOM 709 CD2 HIS A 44 13.694 -6.979 -0.551 1.00 0.00 C ATOM 710 CE1 HIS A 44 13.017 -5.073 -1.366 1.00 0.00 C ATOM 711 NE2 HIS A 44 13.372 -5.679 -0.254 1.00 0.00 N ATOM 0 H HIS A 44 10.145 -8.098 -2.562 1.00 0.00 H new ATOM 0 HA HIS A 44 12.024 -9.893 -3.430 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.104 -9.158 -2.215 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.747 -8.252 -3.672 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.767 -5.759 -3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 44 14.082 -7.715 0.138 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.761 -4.028 -1.458 1.00 0.00 H new ATOM 719 N GLN A 45 12.576 -10.371 -0.754 1.00 0.00 N ATOM 720 CA GLN A 45 12.399 -10.917 0.585 1.00 0.00 C ATOM 721 C GLN A 45 13.389 -10.282 1.554 1.00 0.00 C ATOM 722 O GLN A 45 14.390 -9.693 1.147 1.00 0.00 O ATOM 723 CB GLN A 45 12.499 -12.445 0.615 1.00 0.00 C ATOM 724 CG GLN A 45 11.158 -13.146 0.521 1.00 0.00 C ATOM 725 CD GLN A 45 11.129 -14.232 -0.526 1.00 0.00 C ATOM 726 OE1 GLN A 45 10.614 -15.326 -0.316 1.00 0.00 O ATOM 727 NE2 GLN A 45 11.722 -13.923 -1.677 1.00 0.00 N ATOM 0 H GLN A 45 13.457 -10.622 -1.203 1.00 0.00 H new ATOM 0 HA GLN A 45 11.387 -10.668 0.904 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.130 -12.775 -0.210 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.994 -12.750 1.537 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.912 -13.578 1.491 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.386 -12.411 0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.137 -13.000 -1.805 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.762 -14.609 -2.431 1.00 0.00 H new ATOM 736 N MET A 46 13.024 -10.293 2.833 1.00 0.00 N ATOM 737 CA MET A 46 13.782 -9.572 3.846 1.00 0.00 C ATOM 738 C MET A 46 15.203 -10.114 3.936 1.00 0.00 C ATOM 739 O MET A 46 16.177 -9.373 3.811 1.00 0.00 O ATOM 740 CB MET A 46 13.070 -9.620 5.198 1.00 0.00 C ATOM 741 CG MET A 46 11.694 -9.017 5.104 1.00 0.00 C ATOM 742 SD MET A 46 10.864 -9.288 6.712 1.00 0.00 S ATOM 743 CE MET A 46 12.059 -8.508 7.811 1.00 0.00 C ATOM 0 H MET A 46 12.210 -10.793 3.190 1.00 0.00 H new ATOM 0 HA MET A 46 13.846 -8.524 3.552 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.996 -10.653 5.538 1.00 0.00 H new ATOM 0 HB3 MET A 46 13.657 -9.081 5.942 1.00 0.00 H new ATOM 0 HG2 MET A 46 11.757 -7.952 4.879 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.127 -9.480 4.297 1.00 0.00 H new ATOM 0 HE1 MET A 46 11.591 -8.310 8.775 1.00 0.00 H new ATOM 0 HE2 MET A 46 12.912 -9.172 7.951 1.00 0.00 H new ATOM 0 HE3 MET A 46 12.398 -7.569 7.373 1.00 0.00 H new ATOM 753 N LYS A 47 15.303 -11.439 3.988 1.00 0.00 N ATOM 754 CA LYS A 47 16.596 -12.107 3.963 1.00 0.00 C ATOM 755 C LYS A 47 17.323 -11.813 2.657 1.00 0.00 C ATOM 756 O LYS A 47 18.542 -11.945 2.561 1.00 0.00 O ATOM 757 CB LYS A 47 16.456 -13.621 4.132 1.00 0.00 C ATOM 758 CG LYS A 47 17.489 -14.238 5.075 1.00 0.00 C ATOM 759 CD LYS A 47 17.922 -15.630 4.653 1.00 0.00 C ATOM 760 CE LYS A 47 19.177 -15.677 3.879 1.00 0.00 C ATOM 761 NZ LYS A 47 18.962 -16.156 2.507 1.00 0.00 N ATOM 0 H LYS A 47 14.503 -12.069 4.048 1.00 0.00 H new ATOM 0 HA LYS A 47 17.174 -11.719 4.802 1.00 0.00 H new ATOM 0 HB2 LYS A 47 15.457 -13.844 4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 47 16.542 -14.095 3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 47 18.364 -13.590 5.120 1.00 0.00 H new ATOM 0 HG3 LYS A 47 17.073 -14.283 6.081 1.00 0.00 H new ATOM 0 HD2 LYS A 47 18.038 -16.246 5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 47 17.127 -16.078 4.057 1.00 0.00 H new ATOM 0 HE2 LYS A 47 19.622 -14.682 3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 47 19.889 -16.330 4.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 19.869 -16.173 1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 18.562 -17.115 2.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 18.303 -15.519 2.016 1.00 0.00 H new ATOM 775 N ASP A 48 16.535 -11.590 1.608 1.00 0.00 N ATOM 776 CA ASP A 48 17.088 -11.303 0.292 1.00 0.00 C ATOM 777 C ASP A 48 16.918 -9.826 -0.048 1.00 0.00 C ATOM 778 O ASP A 48 17.056 -9.423 -1.203 1.00 0.00 O ATOM 779 CB ASP A 48 16.540 -12.255 -0.769 1.00 0.00 C ATOM 780 CG ASP A 48 17.528 -12.545 -1.882 1.00 0.00 C ATOM 781 OD1 ASP A 48 18.398 -13.410 -1.640 1.00 0.00 O ATOM 782 OD2 ASP A 48 17.430 -11.979 -2.981 1.00 0.00 O ATOM 0 H ASP A 48 15.516 -11.603 1.646 1.00 0.00 H new ATOM 0 HA ASP A 48 18.162 -11.490 0.309 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.254 -13.193 -0.293 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.635 -11.827 -1.199 1.00 0.00 H new ATOM 787 N CYS A 49 16.893 -9.006 1.001 1.00 0.00 N ATOM 788 CA CYS A 49 16.863 -7.561 0.838 1.00 0.00 C ATOM 789 C CYS A 49 18.271 -7.022 0.602 1.00 0.00 C ATOM 790 O CYS A 49 19.136 -7.111 1.474 1.00 0.00 O ATOM 791 CB CYS A 49 16.196 -6.884 2.034 1.00 0.00 C ATOM 792 SG CYS A 49 15.743 -5.155 1.759 1.00 0.00 S ATOM 0 H CYS A 49 16.893 -9.321 1.971 1.00 0.00 H new ATOM 0 HA CYS A 49 16.262 -7.327 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.299 -7.444 2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 49 16.870 -6.938 2.889 1.00 0.00 H new ATOM 797 N THR A 50 18.413 -6.264 -0.482 1.00 0.00 N ATOM 798 CA THR A 50 19.647 -5.539 -0.749 1.00 0.00 C ATOM 799 C THR A 50 19.344 -4.089 -1.111 1.00 0.00 C ATOM 800 O THR A 50 20.045 -3.475 -1.915 1.00 0.00 O ATOM 801 CB THR A 50 20.496 -6.237 -1.893 1.00 0.00 C ATOM 802 OG1 THR A 50 19.525 -6.888 -2.771 1.00 0.00 O ATOM 803 CG2 THR A 50 21.546 -7.216 -1.372 1.00 0.00 C ATOM 0 H THR A 50 17.688 -6.137 -1.188 1.00 0.00 H new ATOM 0 HA THR A 50 20.247 -5.554 0.161 1.00 0.00 H new ATOM 0 HB THR A 50 21.086 -5.491 -2.426 1.00 0.00 H new ATOM 0 HG1 THR A 50 19.996 -7.338 -3.503 1.00 0.00 H new ATOM 0 HG21 THR A 50 22.085 -7.653 -2.213 1.00 0.00 H new ATOM 0 HG22 THR A 50 22.247 -6.688 -0.726 1.00 0.00 H new ATOM 0 HG23 THR A 50 21.056 -8.007 -0.805 1.00 0.00 H new ATOM 811 N GLU A 51 18.199 -3.609 -0.634 1.00 0.00 N ATOM 812 CA GLU A 51 17.662 -2.332 -1.088 1.00 0.00 C ATOM 813 C GLU A 51 18.474 -1.178 -0.509 1.00 0.00 C ATOM 814 O GLU A 51 18.672 -0.153 -1.162 1.00 0.00 O ATOM 815 CB GLU A 51 16.197 -2.263 -0.637 1.00 0.00 C ATOM 816 CG GLU A 51 15.122 -2.926 -1.283 1.00 0.00 C ATOM 817 CD GLU A 51 14.935 -2.659 -2.748 1.00 0.00 C ATOM 818 OE1 GLU A 51 14.390 -1.665 -3.197 1.00 0.00 O ATOM 819 OE2 GLU A 51 15.283 -3.632 -3.452 1.00 0.00 O ATOM 0 H GLU A 51 17.627 -4.084 0.065 1.00 0.00 H new ATOM 0 HA GLU A 51 17.722 -2.250 -2.173 1.00 0.00 H new ATOM 0 HB2 GLU A 51 16.184 -2.606 0.398 1.00 0.00 H new ATOM 0 HB3 GLU A 51 15.935 -1.205 -0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 51 15.257 -3.999 -1.149 1.00 0.00 H new ATOM 0 HG3 GLU A 51 14.200 -2.655 -0.769 1.00 0.00 H new ATOM 826 N ARG A 52 19.106 -1.442 0.631 1.00 0.00 N ATOM 827 CA ARG A 52 20.082 -0.517 1.193 1.00 0.00 C ATOM 828 C ARG A 52 19.408 0.795 1.581 1.00 0.00 C ATOM 829 O ARG A 52 18.193 0.945 1.449 1.00 0.00 O ATOM 830 CB ARG A 52 21.231 -0.243 0.215 1.00 0.00 C ATOM 831 CG ARG A 52 22.620 -0.313 0.833 1.00 0.00 C ATOM 832 CD ARG A 52 23.589 -1.003 -0.067 1.00 0.00 C ATOM 833 NE ARG A 52 24.033 -0.144 -1.155 1.00 0.00 N ATOM 834 CZ ARG A 52 25.156 0.576 -1.107 1.00 0.00 C ATOM 835 NH1 ARG A 52 25.846 0.713 0.021 1.00 0.00 N ATOM 836 NH2 ARG A 52 25.565 1.218 -2.202 1.00 0.00 N ATOM 0 H ARG A 52 18.959 -2.288 1.182 1.00 0.00 H new ATOM 0 HA ARG A 52 20.502 -0.985 2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 52 21.175 -0.962 -0.602 1.00 0.00 H new ATOM 0 HB3 ARG A 52 21.091 0.746 -0.221 1.00 0.00 H new ATOM 0 HG2 ARG A 52 22.975 0.695 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 52 22.569 -0.840 1.786 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.453 -1.329 0.513 1.00 0.00 H new ATOM 0 HD3 ARG A 52 23.125 -1.899 -0.479 1.00 0.00 H new ATOM 0 HE ARG A 52 23.458 -0.090 -1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 52 25.520 0.262 0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 52 26.701 1.269 0.031 1.00 0.00 H new ATOM 0 HH21 ARG A 52 25.021 1.155 -3.063 1.00 0.00 H new ATOM 0 HH22 ARG A 52 26.421 1.772 -2.179 1.00 0.00 H new ATOM 850 N GLN A 53 20.235 1.800 1.856 1.00 0.00 N ATOM 851 CA GLN A 53 19.749 3.164 2.019 1.00 0.00 C ATOM 852 C GLN A 53 20.076 3.996 0.783 1.00 0.00 C ATOM 853 O GLN A 53 19.193 4.321 -0.012 1.00 0.00 O ATOM 854 CB GLN A 53 20.281 3.832 3.289 1.00 0.00 C ATOM 855 CG GLN A 53 19.258 3.924 4.405 1.00 0.00 C ATOM 856 CD GLN A 53 19.239 5.273 5.081 1.00 0.00 C ATOM 857 OE1 GLN A 53 19.229 5.390 6.303 1.00 0.00 O ATOM 858 NE2 GLN A 53 19.194 6.318 4.256 1.00 0.00 N ATOM 0 H GLN A 53 21.243 1.694 1.970 1.00 0.00 H new ATOM 0 HA GLN A 53 18.666 3.109 2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 53 21.146 3.274 3.647 1.00 0.00 H new ATOM 0 HB3 GLN A 53 20.628 4.836 3.043 1.00 0.00 H new ATOM 0 HG2 GLN A 53 18.268 3.713 4.001 1.00 0.00 H new ATOM 0 HG3 GLN A 53 19.469 3.155 5.148 1.00 0.00 H new ATOM 0 HE21 GLN A 53 19.205 6.172 3.247 1.00 0.00 H new ATOM 0 HE22 GLN A 53 19.149 7.264 4.634 1.00 0.00 H new ATOM 867 N ALA A 54 21.298 4.522 0.759 1.00 0.00 N ATOM 868 CA ALA A 54 21.681 5.518 -0.232 1.00 0.00 C ATOM 869 C ALA A 54 20.816 6.768 -0.091 1.00 0.00 C ATOM 870 O ALA A 54 19.943 6.836 0.774 1.00 0.00 O ATOM 871 CB ALA A 54 21.577 4.935 -1.638 1.00 0.00 C ATOM 0 H ALA A 54 22.038 4.274 1.415 1.00 0.00 H new ATOM 0 HA ALA A 54 22.719 5.804 -0.060 1.00 0.00 H new ATOM 0 HB1 ALA A 54 21.866 5.691 -2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 54 22.240 4.074 -1.725 1.00 0.00 H new ATOM 0 HB3 ALA A 54 20.550 4.622 -1.827 1.00 0.00 H new ATOM 877 N ASN A 55 20.919 7.645 -1.086 1.00 0.00 N ATOM 878 CA ASN A 55 20.001 8.770 -1.207 1.00 0.00 C ATOM 879 C ASN A 55 18.683 8.313 -1.827 1.00 0.00 C ATOM 880 O ASN A 55 18.017 7.430 -1.266 1.00 0.00 O ATOM 881 CB ASN A 55 20.650 9.953 -1.920 1.00 0.00 C ATOM 882 CG ASN A 55 20.061 11.292 -1.518 1.00 0.00 C ATOM 883 OD1 ASN A 55 20.109 11.679 -0.341 1.00 0.00 O ATOM 884 ND2 ASN A 55 19.518 12.015 -2.497 1.00 0.00 N ATOM 885 OXT ASN A 55 18.394 8.669 -2.980 1.00 0.00 O ATOM 0 H ASN A 55 21.628 7.597 -1.818 1.00 0.00 H new ATOM 0 HA ASN A 55 19.759 9.143 -0.212 1.00 0.00 H new ATOM 0 HB2 ASN A 55 21.719 9.955 -1.706 1.00 0.00 H new ATOM 0 HB3 ASN A 55 20.540 9.824 -2.997 1.00 0.00 H new ATOM 0 HD21 ASN A 55 19.118 12.931 -2.293 1.00 0.00 H new ATOM 0 HD22 ASN A 55 19.503 11.653 -3.450 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 -7.860 -5.327 2.743 1.00 0.00 ZN HETATM 894 ZN ZN A 57 13.453 -4.991 1.633 1.00 0.00 ZN