USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=13 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 Set 1.1: A 5 ASN : amide:sc= 0.841 K(o=1.8,f=-3.1) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -169:sc= 0.972 (180deg=0) USER MOD Set 2.1: A 3 LYS NZ :NH3+ -176:sc= 1.3 (180deg=0) USER MOD Set 2.2: A 103 1HF O4 : rot 165:sc= 1.06 USER MOD Set 3.1: A 1 ILE N :NH3+ -170:sc= 0.585 (180deg=0) USER MOD Set 3.2: A 2 GLN : amide:sc= 0.229 K(o=0.81,f=-2.4) USER MOD Single : A 8 ASN : amide:sc= 0.524 K(o=0.52,f=-3.4!) USER MOD Single : A 9 GLN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.35 K(o=0.35,f=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0214) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 33 LYS NZ :NH3+ 138:sc= 0.048 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -175:sc= 0.981 (180deg=0.959) USER MOD Single : A 41 LYS NZ :NH3+ 155:sc= 2.31 (180deg=1.51) USER MOD Single : A 45 GLN : amide:sc= -0.208 K(o=-0.21,f=-2.1) USER MOD Single : A 46 MET CE :methyl -170:sc= -0.0118 (180deg=-0.13) USER MOD Single : A 47 LYS NZ :NH3+ -162:sc= 0.194 (180deg=0.101) USER MOD Single : A 50 THR OG1 : rot 180:sc=-0.00798 USER MOD Single : A 53 GLN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD Single : A 55 ASN : amide:sc= -0.0207 X(o=-0.021,f=-0.37) USER MOD Single : A 104 1HF O4 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.281 -16.641 31.825 1.00 0.00 N ATOM 2 CA ILE A 1 -2.599 -16.140 31.343 1.00 0.00 C ATOM 3 C ILE A 1 -2.568 -14.612 31.225 1.00 0.00 C ATOM 4 O ILE A 1 -2.074 -13.935 32.128 1.00 0.00 O ATOM 5 CB ILE A 1 -3.786 -16.664 32.195 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.157 -16.311 31.580 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.756 -16.188 33.661 1.00 0.00 C ATOM 8 CD1 ILE A 1 -5.413 -16.862 30.169 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.252 -17.677 31.742 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.520 -16.226 31.250 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.150 -16.370 32.820 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.774 -16.545 30.346 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.657 -17.746 32.191 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.939 -16.682 32.243 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.253 -15.226 31.550 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -4.616 -16.594 34.193 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.838 -16.534 34.137 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -3.792 -15.099 33.691 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.404 -16.555 29.833 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.660 -16.472 29.484 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.357 -17.950 30.188 1.00 0.00 H new ATOM 22 N GLN A 2 -3.036 -14.064 30.098 1.00 0.00 N ATOM 23 CA GLN A 2 -2.995 -12.630 29.779 1.00 0.00 C ATOM 24 C GLN A 2 -4.372 -12.152 29.289 1.00 0.00 C ATOM 25 O GLN A 2 -5.197 -12.953 28.846 1.00 0.00 O ATOM 26 CB GLN A 2 -1.924 -12.346 28.703 1.00 0.00 C ATOM 27 CG GLN A 2 -0.480 -12.732 29.088 1.00 0.00 C ATOM 28 CD GLN A 2 -0.145 -14.213 28.881 1.00 0.00 C ATOM 29 OE1 GLN A 2 0.037 -14.979 29.820 1.00 0.00 O ATOM 30 NE2 GLN A 2 -0.061 -14.688 27.656 1.00 0.00 N ATOM 0 H GLN A 2 -3.467 -14.621 29.360 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.734 -12.084 30.685 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.195 -12.883 27.794 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -1.946 -11.283 28.464 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.213 -12.130 28.501 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.316 -12.478 30.135 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.209 -14.070 26.858 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.152 -15.674 27.505 1.00 0.00 H new ATOM 39 N LYS A 3 -4.621 -10.838 29.330 1.00 0.00 N ATOM 40 CA LYS A 3 -5.882 -10.211 28.897 1.00 0.00 C ATOM 41 C LYS A 3 -5.948 -10.016 27.364 1.00 0.00 C ATOM 42 O LYS A 3 -6.095 -8.900 26.852 1.00 0.00 O ATOM 43 CB LYS A 3 -6.120 -8.922 29.713 1.00 0.00 C ATOM 44 CG LYS A 3 -6.524 -9.265 31.157 1.00 0.00 C ATOM 45 CD LYS A 3 -6.792 -8.011 31.996 1.00 0.00 C ATOM 46 CE LYS A 3 -7.295 -8.434 33.382 1.00 0.00 C ATOM 47 NZ LYS A 3 -7.581 -7.264 34.248 1.00 0.00 N ATOM 0 H LYS A 3 -3.938 -10.163 29.673 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.712 -10.885 29.109 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.215 -8.315 29.717 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.902 -8.326 29.242 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.417 -9.889 31.144 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.733 -9.851 31.625 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.881 -7.420 32.091 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.532 -7.380 31.504 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.198 -9.034 33.273 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.548 -9.067 33.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.853 -7.592 35.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.731 -6.668 34.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.359 -6.710 33.837 1.00 0.00 H new ATOM 61 N GLY A 4 -5.832 -11.123 26.621 1.00 0.00 N ATOM 62 CA GLY A 4 -5.968 -11.173 25.160 1.00 0.00 C ATOM 63 C GLY A 4 -4.813 -10.458 24.461 1.00 0.00 C ATOM 64 O GLY A 4 -3.651 -10.826 24.634 1.00 0.00 O ATOM 0 H GLY A 4 -5.635 -12.036 27.032 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.004 -12.212 24.833 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.912 -10.714 24.866 1.00 0.00 H new ATOM 68 N ASN A 5 -5.140 -9.428 23.676 1.00 0.00 N ATOM 69 CA ASN A 5 -4.161 -8.591 22.971 1.00 0.00 C ATOM 70 C ASN A 5 -3.275 -7.750 23.920 1.00 0.00 C ATOM 71 O ASN A 5 -2.171 -7.350 23.539 1.00 0.00 O ATOM 72 CB ASN A 5 -4.933 -7.687 21.994 1.00 0.00 C ATOM 73 CG ASN A 5 -4.008 -6.981 21.007 1.00 0.00 C ATOM 74 OD1 ASN A 5 -3.566 -5.860 21.227 1.00 0.00 O ATOM 75 ND2 ASN A 5 -3.666 -7.625 19.906 1.00 0.00 N ATOM 0 H ASN A 5 -6.106 -9.147 23.509 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.469 -9.243 22.438 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.659 -8.286 21.444 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.496 -6.943 22.558 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.032 -7.189 19.236 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.036 -8.558 19.725 1.00 0.00 H new ATOM 82 N PHE A 6 -3.744 -7.483 25.147 1.00 0.00 N ATOM 83 CA PHE A 6 -3.068 -6.645 26.144 1.00 0.00 C ATOM 84 C PHE A 6 -2.385 -7.492 27.231 1.00 0.00 C ATOM 85 O PHE A 6 -2.903 -8.531 27.647 1.00 0.00 O ATOM 86 CB PHE A 6 -4.082 -5.677 26.778 1.00 0.00 C ATOM 87 CG PHE A 6 -5.056 -5.020 25.812 1.00 0.00 C ATOM 88 CD1 PHE A 6 -4.655 -3.925 25.023 1.00 0.00 C ATOM 89 CD2 PHE A 6 -6.372 -5.509 25.698 1.00 0.00 C ATOM 90 CE1 PHE A 6 -5.556 -3.337 24.117 1.00 0.00 C ATOM 91 CE2 PHE A 6 -7.276 -4.914 24.800 1.00 0.00 C ATOM 92 CZ PHE A 6 -6.867 -3.829 24.006 1.00 0.00 C ATOM 0 H PHE A 6 -4.632 -7.857 25.482 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.288 -6.077 25.637 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.655 -6.220 27.530 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.532 -4.894 27.300 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.652 -3.535 25.114 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.689 -6.345 26.304 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.239 -2.505 23.505 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.285 -5.291 24.721 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.559 -3.375 23.312 1.00 0.00 H new ATOM 102 N ARG A 7 -1.242 -7.012 27.735 1.00 0.00 N ATOM 103 CA ARG A 7 -0.546 -7.611 28.879 1.00 0.00 C ATOM 104 C ARG A 7 -1.118 -7.090 30.202 1.00 0.00 C ATOM 105 O ARG A 7 -1.151 -5.888 30.462 1.00 0.00 O ATOM 106 CB ARG A 7 0.966 -7.338 28.798 1.00 0.00 C ATOM 107 CG ARG A 7 1.688 -8.025 27.629 1.00 0.00 C ATOM 108 CD ARG A 7 1.663 -9.556 27.738 1.00 0.00 C ATOM 109 NE ARG A 7 2.474 -10.184 26.681 1.00 0.00 N ATOM 110 CZ ARG A 7 3.748 -10.557 26.757 1.00 0.00 C ATOM 111 NH1 ARG A 7 4.479 -10.380 27.838 1.00 0.00 N ATOM 112 NH2 ARG A 7 4.314 -11.130 25.718 1.00 0.00 N ATOM 0 H ARG A 7 -0.771 -6.190 27.357 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.703 -8.689 28.843 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.122 -6.262 28.720 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.429 -7.660 29.731 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.222 -7.724 26.691 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.723 -7.684 27.595 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.039 -9.859 28.715 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.635 -9.910 27.668 1.00 0.00 H new ATOM 0 HE ARG A 7 2.006 -10.352 25.791 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.071 -9.940 28.663 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.453 -10.683 27.850 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.776 -11.284 24.865 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.291 -11.420 25.765 1.00 0.00 H new ATOM 126 N ASN A 8 -1.479 -8.021 31.082 1.00 0.00 N ATOM 127 CA ASN A 8 -1.890 -7.809 32.478 1.00 0.00 C ATOM 128 C ASN A 8 -0.685 -7.525 33.409 1.00 0.00 C ATOM 129 O ASN A 8 -0.510 -8.183 34.435 1.00 0.00 O ATOM 130 CB ASN A 8 -2.752 -9.007 32.934 1.00 0.00 C ATOM 131 CG ASN A 8 -2.078 -10.380 32.838 1.00 0.00 C ATOM 132 OD1 ASN A 8 -1.086 -10.581 32.145 1.00 0.00 O ATOM 133 ND2 ASN A 8 -2.642 -11.386 33.475 1.00 0.00 N ATOM 0 H ASN A 8 -1.495 -9.009 30.828 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.501 -6.908 32.543 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.054 -8.842 33.968 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.662 -9.026 32.335 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.254 -12.325 33.390 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.467 -11.225 34.053 1.00 0.00 H new ATOM 140 N GLN A 9 0.201 -6.610 32.983 1.00 0.00 N ATOM 141 CA GLN A 9 1.492 -6.260 33.608 1.00 0.00 C ATOM 142 C GLN A 9 2.538 -7.401 33.544 1.00 0.00 C ATOM 143 O GLN A 9 3.613 -7.281 34.136 1.00 0.00 O ATOM 144 CB GLN A 9 1.296 -5.703 35.037 1.00 0.00 C ATOM 145 CG GLN A 9 0.504 -4.385 35.051 1.00 0.00 C ATOM 146 CD GLN A 9 0.198 -3.932 36.479 1.00 0.00 C ATOM 147 OE1 GLN A 9 1.014 -3.317 37.158 1.00 0.00 O ATOM 148 NE2 GLN A 9 -0.974 -4.231 36.998 1.00 0.00 N ATOM 0 H GLN A 9 0.027 -6.060 32.142 1.00 0.00 H new ATOM 0 HA GLN A 9 1.919 -5.457 33.007 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.774 -6.443 35.644 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.271 -5.543 35.498 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.074 -3.611 34.537 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.428 -4.513 34.501 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.662 -4.742 36.444 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.195 -3.952 37.954 1.00 0.00 H new ATOM 157 N ARG A 10 2.260 -8.497 32.815 1.00 0.00 N ATOM 158 CA ARG A 10 3.188 -9.620 32.624 1.00 0.00 C ATOM 159 C ARG A 10 4.313 -9.219 31.661 1.00 0.00 C ATOM 160 O ARG A 10 4.112 -9.185 30.444 1.00 0.00 O ATOM 161 CB ARG A 10 2.403 -10.858 32.150 1.00 0.00 C ATOM 162 CG ARG A 10 3.291 -12.109 32.067 1.00 0.00 C ATOM 163 CD ARG A 10 2.469 -13.343 31.677 1.00 0.00 C ATOM 164 NE ARG A 10 3.305 -14.556 31.636 1.00 0.00 N ATOM 165 CZ ARG A 10 3.995 -15.025 30.599 1.00 0.00 C ATOM 166 NH1 ARG A 10 4.025 -14.407 29.435 1.00 0.00 N ATOM 167 NH2 ARG A 10 4.680 -16.140 30.726 1.00 0.00 N ATOM 0 H ARG A 10 1.369 -8.627 32.335 1.00 0.00 H new ATOM 0 HA ARG A 10 3.666 -9.880 33.568 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.576 -11.046 32.834 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.968 -10.658 31.171 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.083 -11.949 31.335 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.775 -12.280 33.028 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.658 -13.482 32.392 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.010 -13.183 30.701 1.00 0.00 H new ATOM 0 HE ARG A 10 3.361 -15.097 32.499 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.507 -13.538 29.306 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.566 -14.798 28.664 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.680 -16.640 31.615 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.211 -16.505 29.935 1.00 0.00 H new ATOM 181 N LYS A 11 5.477 -8.864 32.220 1.00 0.00 N ATOM 182 CA LYS A 11 6.703 -8.334 31.577 1.00 0.00 C ATOM 183 C LYS A 11 6.546 -6.889 31.045 1.00 0.00 C ATOM 184 O LYS A 11 7.427 -6.050 31.258 1.00 0.00 O ATOM 185 CB LYS A 11 7.202 -9.307 30.485 1.00 0.00 C ATOM 186 CG LYS A 11 8.628 -8.972 30.019 1.00 0.00 C ATOM 187 CD LYS A 11 9.116 -9.979 28.965 1.00 0.00 C ATOM 188 CE LYS A 11 10.567 -9.716 28.530 1.00 0.00 C ATOM 189 NZ LYS A 11 10.717 -8.457 27.750 1.00 0.00 N ATOM 0 H LYS A 11 5.604 -8.945 33.229 1.00 0.00 H new ATOM 0 HA LYS A 11 7.465 -8.267 32.353 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.177 -10.327 30.870 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.525 -9.272 29.632 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.651 -7.965 29.602 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.304 -8.979 30.874 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.038 -10.989 29.368 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.464 -9.932 28.093 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.203 -9.668 29.414 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.919 -10.554 27.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.714 -8.331 27.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.133 -8.509 26.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.409 -7.651 28.330 1.00 0.00 H new ATOM 203 N THR A 12 5.412 -6.608 30.394 1.00 0.00 N ATOM 204 CA THR A 12 5.010 -5.336 29.767 1.00 0.00 C ATOM 205 C THR A 12 3.575 -5.021 30.202 1.00 0.00 C ATOM 206 O THR A 12 2.894 -5.884 30.753 1.00 0.00 O ATOM 207 CB THR A 12 5.155 -5.480 28.237 1.00 0.00 C ATOM 208 OG1 THR A 12 6.478 -5.890 27.959 1.00 0.00 O ATOM 209 CG2 THR A 12 4.916 -4.197 27.434 1.00 0.00 C ATOM 0 H THR A 12 4.690 -7.320 30.281 1.00 0.00 H new ATOM 0 HA THR A 12 5.641 -4.504 30.079 1.00 0.00 H new ATOM 0 HB THR A 12 4.389 -6.194 27.935 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.593 -5.990 26.991 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.042 -4.404 26.371 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.903 -3.837 27.616 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.633 -3.436 27.742 1.00 0.00 H new ATOM 217 N VAL A 13 3.097 -3.803 29.958 1.00 0.00 N ATOM 218 CA VAL A 13 1.691 -3.392 30.132 1.00 0.00 C ATOM 219 C VAL A 13 1.217 -2.641 28.879 1.00 0.00 C ATOM 220 O VAL A 13 2.023 -1.967 28.236 1.00 0.00 O ATOM 221 CB VAL A 13 1.516 -2.574 31.435 1.00 0.00 C ATOM 222 CG1 VAL A 13 2.154 -1.175 31.377 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.040 -2.464 31.835 1.00 0.00 C ATOM 0 H VAL A 13 3.691 -3.044 29.622 1.00 0.00 H new ATOM 0 HA VAL A 13 1.058 -4.272 30.242 1.00 0.00 H new ATOM 0 HB VAL A 13 2.054 -3.134 32.200 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.991 -0.661 32.324 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.225 -1.271 31.195 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.699 -0.601 30.570 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.046 -1.884 32.754 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.517 -1.969 31.039 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.368 -3.462 31.997 1.00 0.00 H new ATOM 233 N LYS A 14 -0.058 -2.789 28.501 1.00 0.00 N ATOM 234 CA LYS A 14 -0.606 -2.258 27.240 1.00 0.00 C ATOM 235 C LYS A 14 -1.933 -1.506 27.447 1.00 0.00 C ATOM 236 O LYS A 14 -2.865 -2.054 28.036 1.00 0.00 O ATOM 237 CB LYS A 14 -0.795 -3.439 26.266 1.00 0.00 C ATOM 238 CG LYS A 14 -0.693 -3.023 24.792 1.00 0.00 C ATOM 239 CD LYS A 14 -0.865 -4.245 23.878 1.00 0.00 C ATOM 240 CE LYS A 14 -0.606 -3.892 22.409 1.00 0.00 C ATOM 241 NZ LYS A 14 -0.800 -5.069 21.526 1.00 0.00 N ATOM 0 H LYS A 14 -0.748 -3.285 29.065 1.00 0.00 H new ATOM 0 HA LYS A 14 0.094 -1.530 26.830 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.043 -4.200 26.476 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.769 -3.896 26.442 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.457 -2.280 24.564 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.273 -2.555 24.606 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.179 -5.033 24.190 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.875 -4.641 23.985 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.278 -3.091 22.102 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.411 -3.516 22.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.441 -4.852 20.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.282 -5.883 21.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.813 -5.298 21.470 1.00 0.00 H new ATOM 255 N CYS A 15 -2.056 -0.280 26.936 1.00 0.00 N ATOM 256 CA CYS A 15 -3.267 0.546 27.056 1.00 0.00 C ATOM 257 C CYS A 15 -4.458 -0.025 26.280 1.00 0.00 C ATOM 258 O CYS A 15 -4.308 -0.459 25.136 1.00 0.00 O ATOM 259 CB CYS A 15 -2.941 1.950 26.562 1.00 0.00 C ATOM 260 SG CYS A 15 -4.330 3.111 26.493 1.00 0.00 S ATOM 0 H CYS A 15 -1.306 0.178 26.418 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.566 0.561 28.104 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.172 2.372 27.210 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.509 1.871 25.564 1.00 0.00 H new ATOM 265 N PHE A 16 -5.647 -0.005 26.889 1.00 0.00 N ATOM 266 CA PHE A 16 -6.892 -0.448 26.260 1.00 0.00 C ATOM 267 C PHE A 16 -7.504 0.634 25.342 1.00 0.00 C ATOM 268 O PHE A 16 -8.250 0.293 24.423 1.00 0.00 O ATOM 269 CB PHE A 16 -7.908 -0.858 27.344 1.00 0.00 C ATOM 270 CG PHE A 16 -7.557 -1.947 28.351 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.445 -2.804 28.206 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.416 -2.128 29.453 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.192 -3.803 29.165 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.178 -3.140 30.399 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.059 -3.975 30.258 1.00 0.00 C ATOM 0 H PHE A 16 -5.772 0.324 27.846 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.654 -1.306 25.632 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.155 0.039 27.911 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.818 -1.172 26.832 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.787 -2.693 27.357 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.271 -1.479 29.573 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.327 -4.441 29.060 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.853 -3.274 31.231 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.864 -4.748 30.987 1.00 0.00 H new ATOM 285 N ASN A 17 -7.198 1.923 25.560 1.00 0.00 N ATOM 286 CA ASN A 17 -7.734 3.033 24.761 1.00 0.00 C ATOM 287 C ASN A 17 -6.992 3.181 23.421 1.00 0.00 C ATOM 288 O ASN A 17 -7.599 3.002 22.363 1.00 0.00 O ATOM 289 CB ASN A 17 -7.707 4.347 25.570 1.00 0.00 C ATOM 290 CG ASN A 17 -8.269 5.534 24.780 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.258 5.430 24.064 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.654 6.697 24.869 1.00 0.00 N ATOM 0 H ASN A 17 -6.567 2.225 26.302 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.773 2.802 24.524 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.284 4.218 26.486 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.681 4.566 25.868 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.002 7.500 24.345 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.830 6.794 25.462 1.00 0.00 H new ATOM 299 N CYS A 18 -5.690 3.497 23.447 1.00 0.00 N ATOM 300 CA CYS A 18 -4.904 3.771 22.225 1.00 0.00 C ATOM 301 C CYS A 18 -4.128 2.558 21.688 1.00 0.00 C ATOM 302 O CYS A 18 -3.727 2.552 20.520 1.00 0.00 O ATOM 303 CB CYS A 18 -3.975 4.973 22.433 1.00 0.00 C ATOM 304 SG CYS A 18 -2.465 4.698 23.403 1.00 0.00 S ATOM 0 H CYS A 18 -5.149 3.571 24.309 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.634 4.011 21.452 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.683 5.347 21.452 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.548 5.763 22.918 1.00 0.00 H new ATOM 309 N GLY A 19 -3.948 1.511 22.505 1.00 0.00 N ATOM 310 CA GLY A 19 -3.303 0.246 22.127 1.00 0.00 C ATOM 311 C GLY A 19 -1.790 0.202 22.352 1.00 0.00 C ATOM 312 O GLY A 19 -1.190 -0.853 22.154 1.00 0.00 O ATOM 0 H GLY A 19 -4.257 1.521 23.477 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.764 -0.563 22.693 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.505 0.053 21.073 1.00 0.00 H new ATOM 316 N LYS A 20 -1.147 1.306 22.742 1.00 0.00 N ATOM 317 CA LYS A 20 0.315 1.378 22.892 1.00 0.00 C ATOM 318 C LYS A 20 0.813 0.845 24.253 1.00 0.00 C ATOM 319 O LYS A 20 0.102 0.853 25.262 1.00 0.00 O ATOM 320 CB LYS A 20 0.795 2.821 22.640 1.00 0.00 C ATOM 321 CG LYS A 20 0.908 3.236 21.163 1.00 0.00 C ATOM 322 CD LYS A 20 -0.412 3.210 20.373 1.00 0.00 C ATOM 323 CE LYS A 20 -0.277 3.807 18.965 1.00 0.00 C ATOM 324 NZ LYS A 20 -0.094 5.283 18.987 1.00 0.00 N ATOM 0 H LYS A 20 -1.624 2.180 22.964 1.00 0.00 H new ATOM 0 HA LYS A 20 0.753 0.719 22.143 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.109 3.505 23.140 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.770 2.948 23.110 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.321 4.243 21.116 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.621 2.575 20.670 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.762 2.181 20.294 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.171 3.763 20.926 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.571 3.347 18.458 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.166 3.563 18.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.093 5.647 18.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.872 5.721 19.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.811 5.514 19.444 1.00 0.00 H new ATOM 338 N GLU A 21 2.060 0.379 24.266 1.00 0.00 N ATOM 339 CA GLU A 21 2.793 -0.126 25.421 1.00 0.00 C ATOM 340 C GLU A 21 3.165 0.927 26.474 1.00 0.00 C ATOM 341 O GLU A 21 3.080 2.141 26.268 1.00 0.00 O ATOM 342 CB GLU A 21 4.057 -0.816 24.907 1.00 0.00 C ATOM 343 CG GLU A 21 3.634 -2.040 24.098 1.00 0.00 C ATOM 344 CD GLU A 21 3.775 -1.841 22.580 1.00 0.00 C ATOM 345 OE1 GLU A 21 3.156 -0.894 22.039 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.498 -2.628 21.926 1.00 0.00 O ATOM 0 H GLU A 21 2.620 0.342 23.414 1.00 0.00 H new ATOM 0 HA GLU A 21 2.125 -0.811 25.943 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.638 -0.133 24.288 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.695 -1.112 25.740 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.237 -2.895 24.403 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.597 -2.281 24.332 1.00 0.00 H new ATOM 353 N GLY A 22 3.617 0.411 27.619 1.00 0.00 N ATOM 354 CA GLY A 22 4.269 1.161 28.700 1.00 0.00 C ATOM 355 C GLY A 22 3.341 1.943 29.632 1.00 0.00 C ATOM 356 O GLY A 22 3.834 2.605 30.544 1.00 0.00 O ATOM 0 H GLY A 22 3.536 -0.584 27.829 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.849 0.461 29.302 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.976 1.860 28.254 1.00 0.00 H new ATOM 360 N HIS A 23 2.024 1.879 29.432 1.00 0.00 N ATOM 361 CA HIS A 23 1.035 2.604 30.228 1.00 0.00 C ATOM 362 C HIS A 23 -0.360 1.932 30.217 1.00 0.00 C ATOM 363 O HIS A 23 -0.595 0.929 29.537 1.00 0.00 O ATOM 364 CB HIS A 23 1.000 4.070 29.742 1.00 0.00 C ATOM 365 CG HIS A 23 0.341 4.264 28.406 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.921 4.068 27.179 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.959 4.625 28.186 1.00 0.00 C ATOM 368 CE1 HIS A 23 -0.011 4.310 26.241 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.175 4.659 26.806 1.00 0.00 N ATOM 0 H HIS A 23 1.607 1.309 28.696 1.00 0.00 H new ATOM 0 HA HIS A 23 1.334 2.581 31.276 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.476 4.674 30.483 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.021 4.447 29.688 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.887 3.789 27.009 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.692 4.846 28.947 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.156 4.234 25.177 1.00 0.00 H new ATOM 377 N ILE A 24 -1.286 2.518 30.981 1.00 0.00 N ATOM 378 CA ILE A 24 -2.699 2.130 31.114 1.00 0.00 C ATOM 379 C ILE A 24 -3.596 3.335 30.802 1.00 0.00 C ATOM 380 O ILE A 24 -3.155 4.476 30.950 1.00 0.00 O ATOM 381 CB ILE A 24 -2.971 1.585 32.540 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.704 2.634 33.651 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.151 0.302 32.772 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.092 2.156 35.055 1.00 0.00 C ATOM 0 H ILE A 24 -1.058 3.326 31.560 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.927 1.337 30.402 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.033 1.350 32.604 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.646 2.895 33.645 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.258 3.544 33.420 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.345 -0.077 33.775 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.438 -0.451 32.038 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.089 0.525 32.668 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.877 2.942 35.779 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.156 1.922 35.079 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.519 1.264 35.307 1.00 0.00 H new ATOM 396 N ALA A 25 -4.860 3.122 30.434 1.00 0.00 N ATOM 397 CA ALA A 25 -5.768 4.198 30.026 1.00 0.00 C ATOM 398 C ALA A 25 -5.989 5.283 31.103 1.00 0.00 C ATOM 399 O ALA A 25 -6.222 6.442 30.762 1.00 0.00 O ATOM 400 CB ALA A 25 -7.095 3.563 29.593 1.00 0.00 C ATOM 0 H ALA A 25 -5.286 2.195 30.410 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.303 4.731 29.197 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.789 4.345 29.284 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.918 2.884 28.759 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.522 3.008 30.428 1.00 0.00 H new ATOM 406 N LYS A 26 -5.860 4.943 32.391 1.00 0.00 N ATOM 407 CA LYS A 26 -5.897 5.895 33.517 1.00 0.00 C ATOM 408 C LYS A 26 -4.726 6.901 33.494 1.00 0.00 C ATOM 409 O LYS A 26 -4.864 8.045 33.930 1.00 0.00 O ATOM 410 CB LYS A 26 -5.898 5.069 34.817 1.00 0.00 C ATOM 411 CG LYS A 26 -6.336 5.881 36.045 1.00 0.00 C ATOM 412 CD LYS A 26 -6.402 4.984 37.290 1.00 0.00 C ATOM 413 CE LYS A 26 -6.937 5.779 38.488 1.00 0.00 C ATOM 414 NZ LYS A 26 -7.002 4.945 39.717 1.00 0.00 N ATOM 0 H LYS A 26 -5.724 3.977 32.690 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.797 6.505 33.441 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.564 4.214 34.697 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.898 4.672 34.989 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.636 6.699 36.216 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.312 6.330 35.862 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.047 4.127 37.096 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.411 4.592 37.518 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.296 6.642 38.667 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.930 6.163 38.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.368 5.516 40.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.634 4.135 39.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.050 4.600 39.953 1.00 0.00 H new ATOM 428 N ASN A 27 -3.578 6.464 32.970 1.00 0.00 N ATOM 429 CA ASN A 27 -2.327 7.218 32.836 1.00 0.00 C ATOM 430 C ASN A 27 -2.161 7.829 31.420 1.00 0.00 C ATOM 431 O ASN A 27 -1.402 8.779 31.227 1.00 0.00 O ATOM 432 CB ASN A 27 -1.206 6.219 33.173 1.00 0.00 C ATOM 433 CG ASN A 27 0.173 6.823 33.419 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.358 8.024 33.576 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.184 5.976 33.493 1.00 0.00 N ATOM 0 H ASN A 27 -3.491 5.515 32.605 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.308 8.076 33.508 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.500 5.659 34.061 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.127 5.502 32.356 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.125 6.321 33.682 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.023 4.977 33.361 1.00 0.00 H new ATOM 442 N CYS A 28 -2.886 7.296 30.427 1.00 0.00 N ATOM 443 CA CYS A 28 -2.895 7.743 29.026 1.00 0.00 C ATOM 444 C CYS A 28 -3.260 9.224 28.836 1.00 0.00 C ATOM 445 O CYS A 28 -4.057 9.790 29.594 1.00 0.00 O ATOM 446 CB CYS A 28 -3.872 6.875 28.233 1.00 0.00 C ATOM 447 SG CYS A 28 -3.823 7.145 26.444 1.00 0.00 S ATOM 0 H CYS A 28 -3.511 6.505 30.585 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.873 7.635 28.662 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.656 5.826 28.437 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.884 7.067 28.590 1.00 0.00 H new ATOM 452 N ARG A 29 -2.685 9.832 27.790 1.00 0.00 N ATOM 453 CA ARG A 29 -2.906 11.223 27.362 1.00 0.00 C ATOM 454 C ARG A 29 -3.557 11.335 25.966 1.00 0.00 C ATOM 455 O ARG A 29 -3.802 12.450 25.496 1.00 0.00 O ATOM 456 CB ARG A 29 -1.562 11.979 27.397 1.00 0.00 C ATOM 457 CG ARG A 29 -0.946 12.025 28.806 1.00 0.00 C ATOM 458 CD ARG A 29 0.346 12.850 28.822 1.00 0.00 C ATOM 459 NE ARG A 29 0.950 12.858 30.166 1.00 0.00 N ATOM 460 CZ ARG A 29 2.069 13.479 30.522 1.00 0.00 C ATOM 461 NH1 ARG A 29 2.780 14.185 29.667 1.00 0.00 N ATOM 462 NH2 ARG A 29 2.494 13.393 31.765 1.00 0.00 N ATOM 0 H ARG A 29 -2.020 9.345 27.189 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.613 11.674 28.058 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.861 11.499 26.714 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.712 12.997 27.037 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.663 12.455 29.505 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.737 11.011 29.147 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.054 12.437 28.103 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.133 13.872 28.509 1.00 0.00 H new ATOM 0 HE ARG A 29 0.461 12.336 30.894 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.476 14.268 28.697 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.635 14.649 29.975 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.965 12.852 32.449 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.353 13.868 32.044 1.00 0.00 H new ATOM 476 N ALA A 30 -3.838 10.217 25.283 1.00 0.00 N ATOM 477 CA ALA A 30 -4.502 10.196 23.973 1.00 0.00 C ATOM 478 C ALA A 30 -6.011 10.528 24.090 1.00 0.00 C ATOM 479 O ALA A 30 -6.586 10.347 25.172 1.00 0.00 O ATOM 480 CB ALA A 30 -4.268 8.812 23.343 1.00 0.00 C ATOM 0 H ALA A 30 -3.606 9.287 25.631 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.077 10.968 23.331 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.752 8.770 22.367 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.198 8.642 23.225 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.688 8.042 23.990 1.00 0.00 H new ATOM 486 N PRO A 31 -6.675 10.975 23.001 1.00 0.00 N ATOM 487 CA PRO A 31 -8.122 11.173 22.983 1.00 0.00 C ATOM 488 C PRO A 31 -8.857 9.844 23.200 1.00 0.00 C ATOM 489 O PRO A 31 -8.396 8.782 22.776 1.00 0.00 O ATOM 490 CB PRO A 31 -8.448 11.812 21.629 1.00 0.00 C ATOM 491 CG PRO A 31 -7.298 11.354 20.735 1.00 0.00 C ATOM 492 CD PRO A 31 -6.113 11.310 21.698 1.00 0.00 C ATOM 0 HA PRO A 31 -8.454 11.822 23.793 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.412 11.475 21.248 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.495 12.899 21.698 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.495 10.378 20.292 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.125 12.048 19.913 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.381 10.566 21.384 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.598 12.270 21.729 1.00 0.00 H new ATOM 500 N ARG A 32 -10.001 9.913 23.889 1.00 0.00 N ATOM 501 CA ARG A 32 -10.773 8.746 24.330 1.00 0.00 C ATOM 502 C ARG A 32 -11.947 8.462 23.385 1.00 0.00 C ATOM 503 O ARG A 32 -12.645 9.371 22.934 1.00 0.00 O ATOM 504 CB ARG A 32 -11.212 8.920 25.791 1.00 0.00 C ATOM 505 CG ARG A 32 -10.021 9.190 26.729 1.00 0.00 C ATOM 506 CD ARG A 32 -10.442 9.246 28.203 1.00 0.00 C ATOM 507 NE ARG A 32 -9.297 9.546 29.087 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.315 8.722 29.444 1.00 0.00 C ATOM 509 NH1 ARG A 32 -8.217 7.490 28.997 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.389 9.118 30.284 1.00 0.00 N ATOM 0 H ARG A 32 -10.425 10.800 24.161 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.133 7.865 24.288 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.921 9.745 25.860 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.735 8.022 26.121 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.273 8.409 26.597 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.550 10.133 26.452 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.211 10.007 28.333 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.885 8.293 28.492 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.254 10.492 29.467 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.913 7.127 28.346 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.445 6.897 29.301 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.419 10.063 30.668 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.639 8.481 30.554 1.00 0.00 H new ATOM 524 N LYS A 33 -12.132 7.177 23.075 1.00 0.00 N ATOM 525 CA LYS A 33 -13.112 6.662 22.101 1.00 0.00 C ATOM 526 C LYS A 33 -14.583 6.995 22.436 1.00 0.00 C ATOM 527 O LYS A 33 -14.928 7.358 23.560 1.00 0.00 O ATOM 528 CB LYS A 33 -12.894 5.140 21.957 1.00 0.00 C ATOM 529 CG LYS A 33 -11.557 4.827 21.266 1.00 0.00 C ATOM 530 CD LYS A 33 -11.286 3.321 21.187 1.00 0.00 C ATOM 531 CE LYS A 33 -10.021 3.074 20.355 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.594 1.652 20.405 1.00 0.00 N ATOM 0 H LYS A 33 -11.585 6.434 23.509 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.935 7.171 21.153 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -12.914 4.673 22.942 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -13.712 4.707 21.382 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.563 5.247 20.260 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.746 5.312 21.810 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.162 2.910 22.189 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.137 2.810 20.736 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.205 3.361 19.320 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.215 3.708 20.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.302 1.344 19.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.795 1.553 21.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.386 1.063 20.732 1.00 0.00 H new ATOM 546 N LYS A 34 -15.484 6.803 21.466 1.00 0.00 N ATOM 547 CA LYS A 34 -16.941 7.013 21.607 1.00 0.00 C ATOM 548 C LYS A 34 -17.683 5.829 22.280 1.00 0.00 C ATOM 549 O LYS A 34 -18.893 5.653 22.106 1.00 0.00 O ATOM 550 CB LYS A 34 -17.527 7.381 20.227 1.00 0.00 C ATOM 551 CG LYS A 34 -16.948 8.689 19.659 1.00 0.00 C ATOM 552 CD LYS A 34 -17.613 9.043 18.320 1.00 0.00 C ATOM 553 CE LYS A 34 -17.013 10.304 17.677 1.00 0.00 C ATOM 554 NZ LYS A 34 -17.340 11.544 18.431 1.00 0.00 N ATOM 0 H LYS A 34 -15.219 6.488 20.533 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.099 7.842 22.297 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.331 6.569 19.527 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -18.610 7.475 20.311 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -17.101 9.499 20.372 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -15.872 8.586 19.520 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -17.507 8.204 17.633 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -18.681 9.193 18.477 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -15.930 10.196 17.616 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -17.382 10.397 16.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -16.911 12.363 17.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -18.372 11.666 18.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -16.965 11.471 19.398 1.00 0.00 H new ATOM 568 N GLY A 35 -16.959 4.997 23.034 1.00 0.00 N ATOM 569 CA GLY A 35 -17.466 3.796 23.703 1.00 0.00 C ATOM 570 C GLY A 35 -16.419 3.049 24.530 1.00 0.00 C ATOM 571 O GLY A 35 -15.282 3.495 24.691 1.00 0.00 O ATOM 0 H GLY A 35 -15.964 5.148 23.202 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.293 4.079 24.354 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.870 3.118 22.951 1.00 0.00 H new ATOM 575 N CYS A 36 -16.840 1.905 25.061 1.00 0.00 N ATOM 576 CA CYS A 36 -16.086 1.015 25.946 1.00 0.00 C ATOM 577 C CYS A 36 -14.780 0.490 25.336 1.00 0.00 C ATOM 578 O CYS A 36 -14.735 0.124 24.159 1.00 0.00 O ATOM 579 CB CYS A 36 -17.008 -0.147 26.294 1.00 0.00 C ATOM 580 SG CYS A 36 -16.338 -1.416 27.388 1.00 0.00 S ATOM 0 H CYS A 36 -17.778 1.549 24.874 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.780 1.580 26.826 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.908 0.260 26.756 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.316 -0.627 25.365 1.00 0.00 H new ATOM 585 N TRP A 37 -13.720 0.402 26.142 1.00 0.00 N ATOM 586 CA TRP A 37 -12.449 -0.224 25.761 1.00 0.00 C ATOM 587 C TRP A 37 -12.411 -1.744 26.033 1.00 0.00 C ATOM 588 O TRP A 37 -11.544 -2.443 25.503 1.00 0.00 O ATOM 589 CB TRP A 37 -11.307 0.470 26.513 1.00 0.00 C ATOM 590 CG TRP A 37 -11.232 1.964 26.442 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.398 2.715 25.330 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.972 2.910 27.524 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.253 4.051 25.647 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.005 4.230 26.988 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.744 2.793 28.912 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.838 5.369 27.784 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.608 3.931 29.729 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.668 5.220 29.169 1.00 0.00 C ATOM 0 H TRP A 37 -13.719 0.769 27.094 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.336 -0.102 24.684 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.377 0.188 27.563 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.366 0.069 26.137 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.611 2.329 24.344 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.321 4.811 24.970 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.672 1.811 29.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.840 6.352 27.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.457 3.814 30.792 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.584 6.091 29.802 1.00 0.00 H new ATOM 609 N LYS A 38 -13.328 -2.262 26.860 1.00 0.00 N ATOM 610 CA LYS A 38 -13.362 -3.655 27.336 1.00 0.00 C ATOM 611 C LYS A 38 -14.265 -4.568 26.478 1.00 0.00 C ATOM 612 O LYS A 38 -13.949 -5.751 26.324 1.00 0.00 O ATOM 613 CB LYS A 38 -13.757 -3.602 28.822 1.00 0.00 C ATOM 614 CG LYS A 38 -13.743 -4.933 29.584 1.00 0.00 C ATOM 615 CD LYS A 38 -14.187 -4.674 31.034 1.00 0.00 C ATOM 616 CE LYS A 38 -14.095 -5.940 31.889 1.00 0.00 C ATOM 617 NZ LYS A 38 -14.614 -5.699 33.262 1.00 0.00 N ATOM 0 H LYS A 38 -14.096 -1.703 27.231 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.382 -4.121 27.232 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -13.083 -2.912 29.329 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.759 -3.179 28.893 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.411 -5.649 29.106 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.744 -5.368 29.566 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.564 -3.894 31.471 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -15.212 -4.304 31.040 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.663 -6.742 31.418 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.058 -6.272 31.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.462 -6.547 33.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.112 -4.893 33.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.631 -5.488 33.216 1.00 0.00 H new ATOM 631 N CYS A 39 -15.330 -4.032 25.860 1.00 0.00 N ATOM 632 CA CYS A 39 -16.135 -4.745 24.838 1.00 0.00 C ATOM 633 C CYS A 39 -16.242 -4.043 23.475 1.00 0.00 C ATOM 634 O CYS A 39 -16.340 -4.730 22.454 1.00 0.00 O ATOM 635 CB CYS A 39 -17.546 -5.068 25.350 1.00 0.00 C ATOM 636 SG CYS A 39 -18.740 -3.699 25.348 1.00 0.00 S ATOM 0 H CYS A 39 -15.664 -3.087 26.052 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.572 -5.663 24.667 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.953 -5.877 24.743 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.461 -5.446 26.369 1.00 0.00 H new ATOM 641 N GLY A 40 -16.209 -2.706 23.427 1.00 0.00 N ATOM 642 CA GLY A 40 -16.327 -1.904 22.197 1.00 0.00 C ATOM 643 C GLY A 40 -17.676 -1.201 21.991 1.00 0.00 C ATOM 644 O GLY A 40 -17.755 -0.309 21.145 1.00 0.00 O ATOM 0 H GLY A 40 -16.097 -2.134 24.264 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.541 -1.149 22.200 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.142 -2.554 21.342 1.00 0.00 H new ATOM 648 N LYS A 41 -18.734 -1.558 22.731 1.00 0.00 N ATOM 649 CA LYS A 41 -20.053 -0.902 22.619 1.00 0.00 C ATOM 650 C LYS A 41 -20.094 0.485 23.295 1.00 0.00 C ATOM 651 O LYS A 41 -19.323 0.780 24.210 1.00 0.00 O ATOM 652 CB LYS A 41 -21.156 -1.828 23.163 1.00 0.00 C ATOM 653 CG LYS A 41 -21.487 -2.982 22.201 1.00 0.00 C ATOM 654 CD LYS A 41 -22.472 -3.996 22.806 1.00 0.00 C ATOM 655 CE LYS A 41 -23.781 -3.350 23.281 1.00 0.00 C ATOM 656 NZ LYS A 41 -24.743 -4.366 23.774 1.00 0.00 N ATOM 0 H LYS A 41 -18.705 -2.307 23.423 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.236 -0.722 21.560 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.840 -2.239 24.122 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -22.057 -1.244 23.348 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -21.910 -2.574 21.283 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -20.566 -3.496 21.926 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -22.699 -4.761 22.064 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -21.996 -4.500 23.647 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -23.567 -2.635 24.075 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -24.230 -2.791 22.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -25.398 -3.924 24.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -25.281 -4.752 22.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -24.225 -5.134 24.246 1.00 0.00 H new ATOM 670 N GLU A 42 -21.005 1.345 22.846 1.00 0.00 N ATOM 671 CA GLU A 42 -21.234 2.695 23.371 1.00 0.00 C ATOM 672 C GLU A 42 -22.135 2.707 24.627 1.00 0.00 C ATOM 673 O GLU A 42 -22.648 1.672 25.060 1.00 0.00 O ATOM 674 CB GLU A 42 -21.785 3.605 22.250 1.00 0.00 C ATOM 675 CG GLU A 42 -23.156 3.211 21.671 1.00 0.00 C ATOM 676 CD GLU A 42 -23.048 2.190 20.525 1.00 0.00 C ATOM 677 OE1 GLU A 42 -22.858 0.983 20.805 1.00 0.00 O ATOM 678 OE2 GLU A 42 -23.149 2.590 19.341 1.00 0.00 O ATOM 0 H GLU A 42 -21.631 1.114 22.075 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.275 3.092 23.703 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.855 4.622 22.637 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.061 3.623 21.436 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.775 2.794 22.466 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.663 4.105 21.308 1.00 0.00 H new ATOM 685 N GLY A 43 -22.334 3.894 25.216 1.00 0.00 N ATOM 686 CA GLY A 43 -23.333 4.148 26.269 1.00 0.00 C ATOM 687 C GLY A 43 -22.892 3.872 27.710 1.00 0.00 C ATOM 688 O GLY A 43 -23.693 4.066 28.624 1.00 0.00 O ATOM 0 H GLY A 43 -21.794 4.724 24.970 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.643 5.191 26.201 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.213 3.540 26.059 1.00 0.00 H new ATOM 692 N HIS A 44 -21.647 3.447 27.940 1.00 0.00 N ATOM 693 CA HIS A 44 -21.140 3.050 29.257 1.00 0.00 C ATOM 694 C HIS A 44 -19.598 3.161 29.375 1.00 0.00 C ATOM 695 O HIS A 44 -18.880 3.218 28.372 1.00 0.00 O ATOM 696 CB HIS A 44 -21.652 1.626 29.565 1.00 0.00 C ATOM 697 CG HIS A 44 -21.093 0.552 28.673 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.448 0.305 27.371 1.00 0.00 N ATOM 699 CD2 HIS A 44 -20.114 -0.345 28.998 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.688 -0.706 26.918 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.860 -1.148 27.876 1.00 0.00 N ATOM 0 H HIS A 44 -20.949 3.367 27.201 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.521 3.746 30.005 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.410 1.383 30.600 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.739 1.619 29.482 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -22.163 0.802 26.840 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.620 -0.422 29.955 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.737 -1.109 25.917 1.00 0.00 H new ATOM 709 N GLN A 45 -19.097 3.172 30.616 1.00 0.00 N ATOM 710 CA GLN A 45 -17.673 3.053 30.953 1.00 0.00 C ATOM 711 C GLN A 45 -17.369 1.611 31.387 1.00 0.00 C ATOM 712 O GLN A 45 -18.216 0.944 31.985 1.00 0.00 O ATOM 713 CB GLN A 45 -17.315 4.028 32.088 1.00 0.00 C ATOM 714 CG GLN A 45 -17.293 5.502 31.634 1.00 0.00 C ATOM 715 CD GLN A 45 -16.802 6.465 32.726 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.668 6.126 33.896 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.505 7.709 32.409 1.00 0.00 N ATOM 0 H GLN A 45 -19.691 3.267 31.440 1.00 0.00 H new ATOM 0 HA GLN A 45 -17.075 3.301 30.076 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.036 3.914 32.898 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.338 3.764 32.492 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.649 5.596 30.759 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.296 5.795 31.325 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.604 8.027 31.445 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.176 8.354 33.128 1.00 0.00 H new ATOM 726 N MET A 46 -16.153 1.122 31.120 1.00 0.00 N ATOM 727 CA MET A 46 -15.819 -0.300 31.272 1.00 0.00 C ATOM 728 C MET A 46 -15.848 -0.863 32.707 1.00 0.00 C ATOM 729 O MET A 46 -15.912 -2.081 32.875 1.00 0.00 O ATOM 730 CB MET A 46 -14.494 -0.600 30.566 1.00 0.00 C ATOM 731 CG MET A 46 -13.281 0.136 31.128 1.00 0.00 C ATOM 732 SD MET A 46 -11.713 -0.561 30.561 1.00 0.00 S ATOM 733 CE MET A 46 -10.582 0.309 31.675 1.00 0.00 C ATOM 0 H MET A 46 -15.376 1.697 30.794 1.00 0.00 H new ATOM 0 HA MET A 46 -16.636 -0.837 30.789 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.306 -1.672 30.620 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.597 -0.347 29.511 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.332 1.186 30.838 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.315 0.104 32.217 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.554 0.140 31.355 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.798 1.377 31.652 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.712 -0.065 32.690 1.00 0.00 H new ATOM 743 N LYS A 47 -15.865 -0.025 33.751 1.00 0.00 N ATOM 744 CA LYS A 47 -16.117 -0.473 35.137 1.00 0.00 C ATOM 745 C LYS A 47 -17.556 -0.970 35.377 1.00 0.00 C ATOM 746 O LYS A 47 -17.786 -1.759 36.296 1.00 0.00 O ATOM 747 CB LYS A 47 -15.741 0.614 36.162 1.00 0.00 C ATOM 748 CG LYS A 47 -16.156 2.046 35.797 1.00 0.00 C ATOM 749 CD LYS A 47 -15.862 3.021 36.943 1.00 0.00 C ATOM 750 CE LYS A 47 -16.243 4.446 36.527 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.721 5.464 37.476 1.00 0.00 N ATOM 0 H LYS A 47 -15.706 0.979 33.666 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.465 -1.334 35.283 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.194 0.357 37.119 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.661 0.594 36.305 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.623 2.364 34.901 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.220 2.069 35.561 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.422 2.730 37.832 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.805 2.980 37.205 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.854 4.648 35.529 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.328 4.528 36.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -16.237 6.357 37.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -15.851 5.128 38.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.709 5.620 37.296 1.00 0.00 H new ATOM 765 N ASP A 48 -18.519 -0.557 34.547 1.00 0.00 N ATOM 766 CA ASP A 48 -19.895 -1.076 34.549 1.00 0.00 C ATOM 767 C ASP A 48 -20.039 -2.359 33.695 1.00 0.00 C ATOM 768 O ASP A 48 -21.099 -2.985 33.682 1.00 0.00 O ATOM 769 CB ASP A 48 -20.826 0.041 34.048 1.00 0.00 C ATOM 770 CG ASP A 48 -22.316 -0.259 34.291 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.704 -0.477 35.464 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.103 -0.222 33.315 1.00 0.00 O ATOM 0 H ASP A 48 -18.363 0.162 33.840 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.169 -1.365 35.564 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.564 0.975 34.546 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.661 0.192 32.981 1.00 0.00 H new ATOM 777 N CYS A 49 -18.978 -2.747 32.977 1.00 0.00 N ATOM 778 CA CYS A 49 -18.988 -3.800 31.958 1.00 0.00 C ATOM 779 C CYS A 49 -18.325 -5.117 32.393 1.00 0.00 C ATOM 780 O CYS A 49 -17.454 -5.151 33.273 1.00 0.00 O ATOM 781 CB CYS A 49 -18.312 -3.257 30.702 1.00 0.00 C ATOM 782 SG CYS A 49 -18.526 -4.317 29.261 1.00 0.00 S ATOM 0 H CYS A 49 -18.059 -2.321 33.095 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.031 -4.058 31.774 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.714 -2.269 30.480 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.247 -3.131 30.897 1.00 0.00 H new ATOM 787 N THR A 50 -18.714 -6.205 31.720 1.00 0.00 N ATOM 788 CA THR A 50 -18.212 -7.584 31.872 1.00 0.00 C ATOM 789 C THR A 50 -18.083 -8.239 30.499 1.00 0.00 C ATOM 790 O THR A 50 -17.012 -8.725 30.142 1.00 0.00 O ATOM 791 CB THR A 50 -19.137 -8.416 32.776 1.00 0.00 C ATOM 792 OG1 THR A 50 -20.477 -8.290 32.343 1.00 0.00 O ATOM 793 CG2 THR A 50 -19.064 -7.970 34.238 1.00 0.00 C ATOM 0 H THR A 50 -19.438 -6.146 31.004 1.00 0.00 H new ATOM 0 HA THR A 50 -17.231 -7.544 32.346 1.00 0.00 H new ATOM 0 HB THR A 50 -18.802 -9.451 32.707 1.00 0.00 H new ATOM 0 HG1 THR A 50 -21.060 -8.824 32.922 1.00 0.00 H new ATOM 0 HG21 THR A 50 -19.733 -8.585 34.840 1.00 0.00 H new ATOM 0 HG22 THR A 50 -18.043 -8.082 34.602 1.00 0.00 H new ATOM 0 HG23 THR A 50 -19.364 -6.925 34.315 1.00 0.00 H new ATOM 801 N GLU A 51 -19.168 -8.204 29.728 1.00 0.00 N ATOM 802 CA GLU A 51 -19.322 -8.730 28.375 1.00 0.00 C ATOM 803 C GLU A 51 -20.329 -7.899 27.555 1.00 0.00 C ATOM 804 O GLU A 51 -21.048 -7.062 28.106 1.00 0.00 O ATOM 805 CB GLU A 51 -19.759 -10.200 28.481 1.00 0.00 C ATOM 806 CG GLU A 51 -21.153 -10.409 29.093 1.00 0.00 C ATOM 807 CD GLU A 51 -21.578 -11.879 28.988 1.00 0.00 C ATOM 808 OE1 GLU A 51 -21.215 -12.691 29.872 1.00 0.00 O ATOM 809 OE2 GLU A 51 -22.289 -12.221 28.015 1.00 0.00 O ATOM 0 H GLU A 51 -20.030 -7.773 30.061 1.00 0.00 H new ATOM 0 HA GLU A 51 -18.372 -8.665 27.845 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -19.743 -10.643 27.485 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -19.028 -10.741 29.082 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -21.146 -10.101 30.139 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -21.879 -9.778 28.580 1.00 0.00 H new ATOM 816 N ARG A 52 -20.452 -8.179 26.248 1.00 0.00 N ATOM 817 CA ARG A 52 -21.339 -7.462 25.306 1.00 0.00 C ATOM 818 C ARG A 52 -22.811 -7.347 25.750 1.00 0.00 C ATOM 819 O ARG A 52 -23.501 -6.419 25.325 1.00 0.00 O ATOM 820 CB ARG A 52 -21.273 -8.157 23.930 1.00 0.00 C ATOM 821 CG ARG A 52 -19.967 -7.903 23.158 1.00 0.00 C ATOM 822 CD ARG A 52 -19.924 -6.486 22.568 1.00 0.00 C ATOM 823 NE ARG A 52 -18.682 -6.235 21.821 1.00 0.00 N ATOM 824 CZ ARG A 52 -18.393 -6.570 20.571 1.00 0.00 C ATOM 825 NH1 ARG A 52 -19.218 -7.250 19.803 1.00 0.00 N ATOM 826 NH2 ARG A 52 -17.230 -6.201 20.084 1.00 0.00 N ATOM 0 H ARG A 52 -19.925 -8.929 25.801 1.00 0.00 H new ATOM 0 HA ARG A 52 -20.967 -6.438 25.267 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -21.395 -9.231 24.071 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -22.113 -7.818 23.323 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -19.116 -8.046 23.824 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -19.870 -8.635 22.356 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -20.779 -6.343 21.907 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -20.017 -5.756 23.372 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.949 -5.740 22.330 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -20.126 -7.543 20.164 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -18.949 -7.484 18.847 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -16.579 -5.672 20.664 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -16.978 -6.443 19.126 1.00 0.00 H new ATOM 840 N GLN A 53 -23.304 -8.259 26.593 1.00 0.00 N ATOM 841 CA GLN A 53 -24.678 -8.255 27.118 1.00 0.00 C ATOM 842 C GLN A 53 -24.889 -7.291 28.309 1.00 0.00 C ATOM 843 O GLN A 53 -26.029 -7.108 28.739 1.00 0.00 O ATOM 844 CB GLN A 53 -25.078 -9.693 27.507 1.00 0.00 C ATOM 845 CG GLN A 53 -25.084 -10.658 26.308 1.00 0.00 C ATOM 846 CD GLN A 53 -25.672 -12.024 26.675 1.00 0.00 C ATOM 847 OE1 GLN A 53 -26.827 -12.330 26.396 1.00 0.00 O ATOM 848 NE2 GLN A 53 -24.923 -12.892 27.320 1.00 0.00 N ATOM 0 H GLN A 53 -22.748 -9.041 26.939 1.00 0.00 H new ATOM 0 HA GLN A 53 -25.322 -7.882 26.322 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -24.387 -10.065 28.263 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -26.069 -9.679 27.961 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -25.662 -10.221 25.494 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -24.066 -10.788 25.942 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -23.960 -12.656 27.561 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -25.305 -13.802 27.580 1.00 0.00 H new ATOM 857 N ALA A 54 -23.835 -6.658 28.849 1.00 0.00 N ATOM 858 CA ALA A 54 -23.921 -5.760 30.010 1.00 0.00 C ATOM 859 C ALA A 54 -24.609 -4.402 29.727 1.00 0.00 C ATOM 860 O ALA A 54 -24.989 -3.708 30.675 1.00 0.00 O ATOM 861 CB ALA A 54 -22.500 -5.558 30.558 1.00 0.00 C ATOM 0 H ALA A 54 -22.887 -6.758 28.486 1.00 0.00 H new ATOM 0 HA ALA A 54 -24.567 -6.236 30.748 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -22.534 -4.894 31.422 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -22.085 -6.521 30.856 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -21.871 -5.116 29.785 1.00 0.00 H new ATOM 867 N ASN A 55 -24.774 -4.023 28.450 1.00 0.00 N ATOM 868 CA ASN A 55 -25.429 -2.784 27.998 1.00 0.00 C ATOM 869 C ASN A 55 -26.540 -3.077 26.968 1.00 0.00 C ATOM 870 O ASN A 55 -27.714 -3.209 27.380 1.00 0.00 O ATOM 871 CB ASN A 55 -24.336 -1.808 27.496 1.00 0.00 C ATOM 872 CG ASN A 55 -24.864 -0.448 27.053 1.00 0.00 C ATOM 873 OD1 ASN A 55 -24.640 0.574 27.686 1.00 0.00 O ATOM 874 ND2 ASN A 55 -25.586 -0.396 25.959 1.00 0.00 N ATOM 875 OXT ASN A 55 -26.234 -3.154 25.754 1.00 0.00 O ATOM 0 H ASN A 55 -24.442 -4.594 27.673 1.00 0.00 H new ATOM 0 HA ASN A 55 -25.949 -2.300 28.825 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -23.605 -1.659 28.291 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -23.809 -2.270 26.661 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -25.960 0.497 25.637 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -25.773 -1.248 25.431 1.00 0.00 H new TER 882 ASN A 55 HETATM 883 ZN ZN A 101 -3.117 4.992 25.677 1.00 0.00 ZN HETATM 884 ZN ZN A 102 -18.292 -2.763 27.484 1.00 0.00 ZN HETATM 885 C9 1HF A 103 -8.959 2.785 35.004 1.00 0.00 C HETATM 886 C10 1HF A 103 -9.450 4.066 35.132 1.00 0.00 C HETATM 887 C13 1HF A 103 -9.320 6.186 32.393 1.00 0.00 C HETATM 888 C6 1HF A 103 -5.904 -0.829 31.828 1.00 0.00 C HETATM 889 C4 1HF A 103 -5.202 -2.718 33.468 1.00 0.00 C HETATM 890 C3 1HF A 103 -4.262 -3.747 33.629 1.00 0.00 C HETATM 891 N1 1HF A 103 -7.248 -0.351 33.783 1.00 0.00 N HETATM 892 C2 1HF A 103 -3.303 -4.006 32.636 1.00 0.00 C HETATM 893 C 1HF A 103 -4.204 -2.237 31.339 1.00 0.00 C HETATM 894 C1 1HF A 103 -3.276 -3.252 31.463 1.00 0.00 C HETATM 895 C5 1HF A 103 -5.135 -1.955 32.306 1.00 0.00 C HETATM 896 N 1HF A 103 -6.841 -0.116 32.369 1.00 0.00 N HETATM 897 C7 1HF A 103 -7.892 0.650 34.272 1.00 0.00 C HETATM 898 C8 1HF A 103 -5.346 -0.458 30.498 1.00 0.00 C HETATM 899 O 1HF A 103 -5.597 0.451 29.724 1.00 0.00 O HETATM 900 N2 1HF A 103 -4.351 -1.326 30.286 1.00 0.00 N HETATM 901 S 1HF A 103 -8.312 2.176 33.509 1.00 0.00 S HETATM 902 C11 1HF A 103 -9.515 5.033 34.194 1.00 0.00 C HETATM 903 C12 1HF A 103 -8.878 1.789 36.064 1.00 0.00 C HETATM 904 O1 1HF A 103 -9.220 1.885 37.224 1.00 0.00 O HETATM 905 N3 1HF A 103 -8.315 0.696 35.574 1.00 0.00 N HETATM 906 O2 1HF A 103 -9.087 4.927 32.892 1.00 0.00 O HETATM 907 C14 1HF A 103 -9.883 7.036 33.305 1.00 0.00 C HETATM 908 C15 1HF A 103 -10.012 6.272 34.501 1.00 0.00 C HETATM 909 S1 1HF A 103 -4.303 -4.763 35.098 1.00 0.00 S HETATM 910 O3 1HF A 103 -4.765 -3.879 36.176 1.00 0.00 O HETATM 911 O4 1HF A 103 -5.276 -5.806 34.744 1.00 0.00 O HETATM 912 O5 1HF A 103 -2.933 -5.275 35.252 1.00 0.00 O HETATM 0 H9 1HF A 103 -9.835 4.332 36.117 1.00 0.00 H new HETATM 0 H8 1HF A 103 -8.195 -0.121 36.173 1.00 0.00 H new HETATM 0 H7 1HF A 103 -2.551 -3.456 30.675 1.00 0.00 H new HETATM 0 H6 1HF A 103 -2.574 -4.803 32.783 1.00 0.00 H new HETATM 0 H4 1HF A 103 -5.959 -2.523 34.227 1.00 0.00 H new HETATM 0 H2 1HF A 103 -5.203 -6.550 35.377 1.00 0.00 H new HETATM 0 H12 1HF A 103 -9.080 6.479 31.371 1.00 0.00 H new HETATM 0 H11 1HF A 103 -10.171 8.076 33.150 1.00 0.00 H new HETATM 0 H10 1HF A 103 -10.419 6.603 35.456 1.00 0.00 H new HETATM 0 H1 1HF A 103 -3.765 -1.325 29.451 1.00 0.00 H new HETATM 922 C9 1HF A 104 -12.729 3.264 34.903 1.00 0.00 C HETATM 923 C10 1HF A 104 -12.362 2.299 35.815 1.00 0.00 C HETATM 924 C13 1HF A 104 -12.480 -1.009 34.790 1.00 0.00 C HETATM 925 C6 1HF A 104 -14.108 4.434 29.495 1.00 0.00 C HETATM 926 C4 1HF A 104 -14.230 7.019 29.455 1.00 0.00 C HETATM 927 C3 1HF A 104 -14.289 8.111 28.584 1.00 0.00 C HETATM 928 N1 1HF A 104 -13.898 5.067 31.807 1.00 0.00 N HETATM 929 C2 1HF A 104 -14.167 7.929 27.196 1.00 0.00 C HETATM 930 C 1HF A 104 -14.092 5.573 27.538 1.00 0.00 C HETATM 931 C1 1HF A 104 -14.022 6.644 26.662 1.00 0.00 C HETATM 932 C5 1HF A 104 -14.140 5.747 28.898 1.00 0.00 C HETATM 933 N 1HF A 104 -14.079 4.051 30.732 1.00 0.00 N HETATM 934 C7 1HF A 104 -13.468 4.555 32.902 1.00 0.00 C HETATM 935 C8 1HF A 104 -14.118 3.448 28.382 1.00 0.00 C HETATM 936 O 1HF A 104 -14.155 2.228 28.389 1.00 0.00 O HETATM 937 N2 1HF A 104 -14.102 4.191 27.263 1.00 0.00 N HETATM 938 S 1HF A 104 -13.039 2.892 33.235 1.00 0.00 S HETATM 939 C11 1HF A 104 -12.257 0.971 35.611 1.00 0.00 C HETATM 940 C12 1HF A 104 -12.943 4.678 35.177 1.00 0.00 C HETATM 941 O1 1HF A 104 -12.866 5.270 36.234 1.00 0.00 O HETATM 942 N3 1HF A 104 -13.316 5.273 34.056 1.00 0.00 N HETATM 943 O2 1HF A 104 -12.549 0.316 34.441 1.00 0.00 O HETATM 944 C14 1HF A 104 -12.110 -1.195 36.095 1.00 0.00 C HETATM 945 C15 1HF A 104 -11.966 0.118 36.641 1.00 0.00 C HETATM 946 S1 1HF A 104 -14.567 9.727 29.295 1.00 0.00 S HETATM 947 O3 1HF A 104 -15.731 9.505 30.171 1.00 0.00 O HETATM 948 O4 1HF A 104 -13.329 9.994 30.044 1.00 0.00 O HETATM 949 O5 1HF A 104 -14.796 10.645 28.166 1.00 0.00 O HETATM 0 H9 1HF A 104 -12.129 2.651 36.820 1.00 0.00 H new HETATM 0 H8 1HF A 104 -13.492 6.278 34.052 1.00 0.00 H new HETATM 0 H7 1HF A 104 -13.860 6.491 25.595 1.00 0.00 H new HETATM 0 H6 1HF A 104 -14.185 8.793 26.532 1.00 0.00 H new HETATM 0 H4 1HF A 104 -14.254 7.159 30.536 1.00 0.00 H new HETATM 0 H2 1HF A 104 -13.390 10.873 30.474 1.00 0.00 H new HETATM 0 H12 1HF A 104 -12.697 -1.826 34.102 1.00 0.00 H new HETATM 0 H11 1HF A 104 -11.957 -2.144 36.609 1.00 0.00 H new HETATM 0 H10 1HF A 104 -11.685 0.383 37.660 1.00 0.00 H new HETATM 0 H1 1HF A 104 -14.098 3.799 26.321 1.00 0.00 H new