USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 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 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Set 1.1: A 7 GLN : amide:sc= 0 X(o=0,f=0.16) USER MOD Set 1.2: A 12 HIS : no HD1:sc= 0 X(o=0,f=0.16) USER MOD Single : A 1 ILE N :NH3+ -123:sc= -0.113 (180deg=-0.345) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -157:sc= -0.0323 (180deg=-0.374) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -106:sc= -0.0128 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=0.000401 K(o=0.0004,f=-3.1!) USER MOD Single : A 36 ASN : amide:sc= -0.498 X(o=-0.5,f=-0.053) USER MOD Single : A 37 GLN : amide:sc= -1.94 X(o=-1.9,f=-2.4) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -12.720 10.611 -15.137 1.00 0.00 N ATOM 2 CA ILE A 1 -11.302 10.457 -15.554 1.00 0.00 C ATOM 3 C ILE A 1 -10.397 11.409 -14.780 1.00 0.00 C ATOM 4 O ILE A 1 -10.855 12.414 -14.236 1.00 0.00 O ATOM 5 CB ILE A 1 -11.130 10.722 -17.062 1.00 0.00 C ATOM 6 CG1 ILE A 1 -11.630 12.125 -17.417 1.00 0.00 C ATOM 7 CG2 ILE A 1 -11.870 9.669 -17.873 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.720 12.865 -18.375 1.00 0.00 C ATOM 0 H1 ILE A 1 -13.087 9.695 -14.809 1.00 0.00 H new ATOM 0 H2 ILE A 1 -12.781 11.305 -14.365 1.00 0.00 H new ATOM 0 H3 ILE A 1 -13.286 10.941 -15.945 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.017 9.428 -15.336 1.00 0.00 H new ATOM 0 HB ILE A 1 -10.070 10.662 -17.307 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -12.624 12.047 -17.859 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -11.733 12.708 -16.502 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -11.739 9.870 -18.936 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -11.471 8.682 -17.638 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -12.931 9.699 -17.626 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -11.135 13.851 -18.583 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -9.732 12.974 -17.928 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.637 12.303 -19.305 1.00 0.00 H new HETATM 22 N MED A 2 -9.107 11.088 -14.738 1.00 0.00 N HETATM 23 CA MED A 2 -8.137 11.916 -14.033 1.00 0.00 C HETATM 24 C MED A 2 -6.980 11.072 -13.505 1.00 0.00 C HETATM 25 O MED A 2 -6.766 9.946 -13.955 1.00 0.00 O HETATM 26 CB MED A 2 -7.605 13.011 -14.959 1.00 0.00 C HETATM 27 CG MED A 2 -7.172 14.271 -14.227 1.00 0.00 C HETATM 28 SD MED A 2 -8.520 15.044 -13.314 1.00 0.00 S HETATM 29 CE MED A 2 -7.615 15.870 -12.007 1.00 0.00 C HETATM 0 HG3 MED A 2 -6.365 14.026 -13.537 1.00 0.00 H new HETATM 0 HG2 MED A 2 -6.770 14.984 -14.947 1.00 0.00 H new HETATM 0 HE3 MED A 2 -8.314 16.395 -11.356 1.00 0.00 H new HETATM 0 HE2 MED A 2 -7.062 15.133 -11.425 1.00 0.00 H new HETATM 0 HE1 MED A 2 -6.918 16.585 -12.443 1.00 0.00 H new HETATM 0 HB3 MED A 2 -6.758 12.619 -15.522 1.00 0.00 H new HETATM 0 HB2 MED A 2 -8.377 13.269 -15.684 1.00 0.00 H new HETATM 0 HA MED A 2 -8.640 12.379 -13.184 1.00 0.00 H new HETATM 0 H MED A 2 -8.955 10.083 -14.821 1.00 0.00 H new ATOM 39 N PHE A 3 -6.239 11.624 -12.551 1.00 0.00 N ATOM 40 CA PHE A 3 -5.103 10.922 -11.963 1.00 0.00 C ATOM 41 C PHE A 3 -4.891 11.352 -10.513 1.00 0.00 C ATOM 42 O PHE A 3 -4.242 12.363 -10.245 1.00 0.00 O ATOM 43 CB PHE A 3 -3.837 11.188 -12.780 1.00 0.00 C ATOM 44 CG PHE A 3 -3.077 9.941 -13.133 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.698 8.905 -13.812 1.00 0.00 C ATOM 46 CD2 PHE A 3 -1.743 9.806 -12.786 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.001 7.757 -14.139 1.00 0.00 C ATOM 48 CE2 PHE A 3 -1.041 8.661 -13.110 1.00 0.00 C ATOM 49 CZ PHE A 3 -1.671 7.634 -13.787 1.00 0.00 C ATOM 0 H PHE A 3 -6.404 12.555 -12.168 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.317 9.853 -11.977 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -4.109 11.710 -13.698 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.184 11.854 -12.216 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.738 8.995 -14.089 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.246 10.605 -12.256 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.496 6.957 -14.669 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -0.001 8.569 -12.834 1.00 0.00 H new ATOM 0 HZ PHE A 3 -1.125 6.737 -14.040 1.00 0.00 H new ATOM 59 N PHE A 4 -5.443 10.578 -9.583 1.00 0.00 N ATOM 60 CA PHE A 4 -5.312 10.883 -8.162 1.00 0.00 C ATOM 61 C PHE A 4 -4.140 10.127 -7.539 1.00 0.00 C ATOM 62 O PHE A 4 -4.053 9.999 -6.318 1.00 0.00 O ATOM 63 CB PHE A 4 -6.607 10.533 -7.425 1.00 0.00 C ATOM 64 CG PHE A 4 -7.825 11.195 -8.003 1.00 0.00 C ATOM 65 CD1 PHE A 4 -7.940 12.575 -8.014 1.00 0.00 C ATOM 66 CD2 PHE A 4 -8.854 10.436 -8.537 1.00 0.00 C ATOM 67 CE1 PHE A 4 -9.059 13.187 -8.546 1.00 0.00 C ATOM 68 CE2 PHE A 4 -9.975 11.042 -9.071 1.00 0.00 C ATOM 69 CZ PHE A 4 -10.078 12.419 -9.075 1.00 0.00 C ATOM 0 H PHE A 4 -5.984 9.737 -9.787 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.119 11.951 -8.065 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.747 9.452 -7.446 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.509 10.821 -6.378 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -7.146 13.180 -7.602 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -8.779 9.359 -8.536 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -9.137 14.264 -8.548 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -10.770 10.439 -9.485 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.954 12.895 -9.491 1.00 0.00 H new ATOM 79 N GLU A 5 -3.238 9.627 -8.382 1.00 0.00 N ATOM 80 CA GLU A 5 -2.072 8.887 -7.909 1.00 0.00 C ATOM 81 C GLU A 5 -2.481 7.763 -6.959 1.00 0.00 C ATOM 82 O GLU A 5 -2.249 7.840 -5.753 1.00 0.00 O ATOM 83 CB GLU A 5 -1.091 9.831 -7.211 1.00 0.00 C ATOM 84 CG GLU A 5 0.326 9.284 -7.131 1.00 0.00 C ATOM 85 CD GLU A 5 1.229 9.845 -8.211 1.00 0.00 C ATOM 86 OE1 GLU A 5 1.095 11.043 -8.536 1.00 0.00 O ATOM 87 OE2 GLU A 5 2.073 9.085 -8.733 1.00 0.00 O ATOM 0 H GLU A 5 -3.293 9.722 -9.396 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.583 8.441 -8.775 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.075 10.783 -7.742 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.451 10.035 -6.202 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.747 9.518 -6.153 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.297 8.198 -7.215 1.00 0.00 H new ATOM 94 N MET A 6 -3.090 6.717 -7.513 1.00 0.00 N ATOM 95 CA MET A 6 -3.529 5.576 -6.718 1.00 0.00 C ATOM 96 C MET A 6 -4.420 6.022 -5.560 1.00 0.00 C ATOM 97 O MET A 6 -4.775 7.196 -5.455 1.00 0.00 O ATOM 98 CB MET A 6 -2.319 4.807 -6.188 1.00 0.00 C ATOM 99 CG MET A 6 -2.205 3.395 -6.739 1.00 0.00 C ATOM 100 SD MET A 6 -1.405 2.262 -5.588 1.00 0.00 S ATOM 101 CE MET A 6 -1.145 0.836 -6.641 1.00 0.00 C ATOM 0 H MET A 6 -3.290 6.637 -8.510 1.00 0.00 H new ATOM 0 HA MET A 6 -4.115 4.919 -7.361 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.412 5.359 -6.435 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.377 4.760 -5.101 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.201 3.021 -6.978 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.641 3.418 -7.671 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.050 -0.058 -6.025 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.993 0.723 -7.317 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.234 0.974 -7.223 1.00 0.00 H new ATOM 111 N GLN A 7 -4.775 5.078 -4.694 1.00 0.00 N ATOM 112 CA GLN A 7 -5.624 5.373 -3.546 1.00 0.00 C ATOM 113 C GLN A 7 -5.304 4.442 -2.379 1.00 0.00 C ATOM 114 O GLN A 7 -4.357 3.659 -2.439 1.00 0.00 O ATOM 115 CB GLN A 7 -7.099 5.243 -3.932 1.00 0.00 C ATOM 116 CG GLN A 7 -7.579 6.331 -4.880 1.00 0.00 C ATOM 117 CD GLN A 7 -8.992 6.787 -4.574 1.00 0.00 C ATOM 118 OE1 GLN A 7 -9.951 6.034 -4.749 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.128 8.027 -4.117 1.00 0.00 N ATOM 0 H GLN A 7 -4.488 4.102 -4.766 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.427 6.398 -3.231 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.260 4.271 -4.397 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.706 5.268 -3.027 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.904 7.185 -4.819 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.534 5.961 -5.904 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.305 8.616 -3.987 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.055 8.390 -3.896 1.00 0.00 H new ATOM 128 N ALA A 8 -6.099 4.532 -1.318 1.00 0.00 N ATOM 129 CA ALA A 8 -5.899 3.697 -0.141 1.00 0.00 C ATOM 130 C ALA A 8 -6.765 2.444 -0.205 1.00 0.00 C ATOM 131 O ALA A 8 -7.898 2.484 -0.687 1.00 0.00 O ATOM 132 CB ALA A 8 -6.203 4.486 1.123 1.00 0.00 C ATOM 0 H ALA A 8 -6.888 5.175 -1.250 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.855 3.385 -0.119 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.049 3.850 1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.539 5.349 1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.238 4.826 1.100 1.00 0.00 H new ATOM 138 N CYS A 9 -6.226 1.330 0.283 1.00 0.00 N ATOM 139 CA CYS A 9 -6.949 0.063 0.282 1.00 0.00 C ATOM 140 C CYS A 9 -8.286 0.191 1.007 1.00 0.00 C ATOM 141 O CYS A 9 -9.211 -0.583 0.764 1.00 0.00 O ATOM 142 CB CYS A 9 -6.107 -1.029 0.939 1.00 0.00 C ATOM 143 SG CYS A 9 -6.507 -2.717 0.378 1.00 0.00 S ATOM 0 H CYS A 9 -5.290 1.280 0.685 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.145 -0.209 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.054 -0.831 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.241 -0.976 2.019 1.00 0.00 H new ATOM 148 N TRP A 10 -8.380 1.172 1.897 1.00 0.00 N ATOM 149 CA TRP A 10 -9.611 1.399 2.652 1.00 0.00 C ATOM 150 C TRP A 10 -10.551 2.319 1.880 1.00 0.00 C ATOM 151 O TRP A 10 -11.772 2.193 1.971 1.00 0.00 O ATOM 152 CB TRP A 10 -9.318 2.000 4.037 1.00 0.00 C ATOM 153 CG TRP A 10 -7.908 2.469 4.224 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.786 1.706 4.376 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.484 3.824 4.279 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.684 2.519 4.521 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.092 3.828 4.464 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.161 5.031 4.186 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.361 5.009 4.556 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.441 6.206 4.278 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.052 6.189 4.461 1.00 0.00 C ATOM 0 H TRP A 10 -7.624 1.821 2.114 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.092 0.431 2.793 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.992 2.840 4.205 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.543 1.253 4.798 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.766 0.626 4.382 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.723 2.201 4.650 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.231 5.052 4.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.290 4.996 4.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.957 7.152 4.208 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.515 7.124 4.529 1.00 0.00 H new ATOM 172 N SER A 11 -9.971 3.244 1.122 1.00 0.00 N ATOM 173 CA SER A 11 -10.755 4.187 0.333 1.00 0.00 C ATOM 174 C SER A 11 -11.665 3.452 -0.647 1.00 0.00 C ATOM 175 O SER A 11 -12.747 3.934 -0.986 1.00 0.00 O ATOM 176 CB SER A 11 -9.828 5.139 -0.426 1.00 0.00 C ATOM 177 OG SER A 11 -9.721 6.385 0.240 1.00 0.00 O ATOM 0 H SER A 11 -8.961 3.361 1.038 1.00 0.00 H new ATOM 0 HA SER A 11 -11.379 4.765 1.014 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.840 4.689 -0.523 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.208 5.294 -1.436 1.00 0.00 H new ATOM 0 HG SER A 11 -9.122 6.975 -0.264 1.00 0.00 H new ATOM 183 N HIS A 12 -11.221 2.284 -1.099 1.00 0.00 N ATOM 184 CA HIS A 12 -11.994 1.482 -2.042 1.00 0.00 C ATOM 185 C HIS A 12 -12.568 0.232 -1.372 1.00 0.00 C ATOM 186 O HIS A 12 -13.288 -0.542 -2.004 1.00 0.00 O ATOM 187 CB HIS A 12 -11.122 1.082 -3.234 1.00 0.00 C ATOM 188 CG HIS A 12 -11.411 1.869 -4.475 1.00 0.00 C ATOM 189 ND1 HIS A 12 -12.522 1.651 -5.263 1.00 0.00 N ATOM 190 CD2 HIS A 12 -10.726 2.878 -5.065 1.00 0.00 C ATOM 191 CE1 HIS A 12 -12.508 2.490 -6.284 1.00 0.00 C ATOM 192 NE2 HIS A 12 -11.429 3.246 -6.186 1.00 0.00 N ATOM 0 H HIS A 12 -10.329 1.871 -0.827 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.827 2.091 -2.393 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.073 1.212 -2.967 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.269 0.022 -3.443 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.800 3.312 -4.718 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.252 2.548 -7.065 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.161 3.984 -6.838 1.00 0.00 H new ATOM 201 N SER A 13 -12.246 0.036 -0.095 1.00 0.00 N ATOM 202 CA SER A 13 -12.734 -1.121 0.649 1.00 0.00 C ATOM 203 C SER A 13 -12.189 -2.418 0.059 1.00 0.00 C ATOM 204 O SER A 13 -12.822 -3.039 -0.794 1.00 0.00 O ATOM 205 CB SER A 13 -14.264 -1.149 0.647 1.00 0.00 C ATOM 206 OG SER A 13 -14.797 0.065 1.148 1.00 0.00 O ATOM 0 H SER A 13 -11.650 0.663 0.445 1.00 0.00 H new ATOM 0 HA SER A 13 -12.381 -1.034 1.677 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.626 -1.318 -0.367 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.616 -1.983 1.254 1.00 0.00 H new ATOM 0 HG SER A 13 -15.776 0.023 1.135 1.00 0.00 H new ATOM 212 N GLY A 14 -11.010 -2.821 0.521 1.00 0.00 N ATOM 213 CA GLY A 14 -10.397 -4.042 0.031 1.00 0.00 C ATOM 214 C GLY A 14 -9.766 -4.858 1.142 1.00 0.00 C ATOM 215 O GLY A 14 -10.241 -4.845 2.277 1.00 0.00 O ATOM 0 H GLY A 14 -10.467 -2.323 1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.150 -4.645 -0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.637 -3.792 -0.709 1.00 0.00 H new ATOM 219 N VAL A 15 -8.692 -5.572 0.816 1.00 0.00 N ATOM 220 CA VAL A 15 -7.997 -6.397 1.797 1.00 0.00 C ATOM 221 C VAL A 15 -6.486 -6.305 1.615 1.00 0.00 C ATOM 222 O VAL A 15 -6.004 -5.907 0.556 1.00 0.00 O ATOM 223 CB VAL A 15 -8.425 -7.874 1.693 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.909 -8.665 2.885 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.939 -7.986 1.585 1.00 0.00 C ATOM 0 H VAL A 15 -8.285 -5.595 -0.119 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.268 -6.016 2.782 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.987 -8.297 0.789 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.221 -9.705 2.794 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.821 -8.614 2.912 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.315 -8.244 3.805 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.222 -9.036 1.512 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.400 -7.546 2.469 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.281 -7.456 0.696 1.00 0.00 H new ATOM 235 N CYS A 16 -5.742 -6.675 2.651 1.00 0.00 N ATOM 236 CA CYS A 16 -4.285 -6.634 2.596 1.00 0.00 C ATOM 237 C CYS A 16 -3.691 -8.000 2.921 1.00 0.00 C ATOM 238 O CYS A 16 -3.715 -8.443 4.069 1.00 0.00 O ATOM 239 CB CYS A 16 -3.743 -5.582 3.566 1.00 0.00 C ATOM 240 SG CYS A 16 -3.796 -3.880 2.919 1.00 0.00 S ATOM 0 H CYS A 16 -6.122 -7.006 3.538 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.993 -6.363 1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.317 -5.626 4.491 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.712 -5.832 3.818 1.00 0.00 H new ATOM 245 N ARG A 17 -3.162 -8.664 1.899 1.00 0.00 N ATOM 246 CA ARG A 17 -2.564 -9.984 2.071 1.00 0.00 C ATOM 247 C ARG A 17 -1.058 -9.936 1.838 1.00 0.00 C ATOM 248 O ARG A 17 -0.515 -8.912 1.423 1.00 0.00 O ATOM 249 CB ARG A 17 -3.209 -10.988 1.113 1.00 0.00 C ATOM 250 CG ARG A 17 -4.721 -10.856 1.023 1.00 0.00 C ATOM 251 CD ARG A 17 -5.425 -12.130 1.465 1.00 0.00 C ATOM 252 NE ARG A 17 -6.596 -11.850 2.292 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.163 -12.742 3.103 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.671 -13.971 3.197 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.224 -12.404 3.821 1.00 0.00 N ATOM 0 H ARG A 17 -3.135 -8.310 0.943 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.743 -10.304 3.097 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.781 -10.856 0.119 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.959 -11.999 1.436 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.051 -10.024 1.644 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.005 -10.620 -0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.729 -12.699 0.587 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.728 -12.754 2.024 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.004 -10.916 2.246 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.854 -14.237 2.647 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.109 -14.650 3.820 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.607 -11.461 3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.658 -13.087 4.442 1.00 0.00 H new ATOM 269 N ASP A 18 -0.388 -11.050 2.107 1.00 0.00 N ATOM 270 CA ASP A 18 1.053 -11.136 1.930 1.00 0.00 C ATOM 271 C ASP A 18 1.419 -11.144 0.451 1.00 0.00 C ATOM 272 O ASP A 18 0.839 -11.887 -0.341 1.00 0.00 O ATOM 273 CB ASP A 18 1.600 -12.391 2.612 1.00 0.00 C ATOM 274 CG ASP A 18 2.181 -12.098 3.981 1.00 0.00 C ATOM 275 OD1 ASP A 18 1.414 -11.675 4.873 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.401 -12.290 4.162 1.00 0.00 O ATOM 0 H ASP A 18 -0.822 -11.907 2.449 1.00 0.00 H new ATOM 0 HA ASP A 18 1.503 -10.257 2.392 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.801 -13.126 2.709 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.369 -12.838 1.982 1.00 0.00 H new ATOM 281 N LYS A 19 2.386 -10.312 0.091 1.00 0.00 N ATOM 282 CA LYS A 19 2.841 -10.213 -1.291 1.00 0.00 C ATOM 283 C LYS A 19 3.450 -11.530 -1.771 1.00 0.00 C ATOM 284 O LYS A 19 3.622 -11.741 -2.971 1.00 0.00 O ATOM 285 CB LYS A 19 3.866 -9.087 -1.428 1.00 0.00 C ATOM 286 CG LYS A 19 5.056 -9.231 -0.491 1.00 0.00 C ATOM 287 CD LYS A 19 6.356 -9.416 -1.259 1.00 0.00 C ATOM 288 CE LYS A 19 7.360 -10.236 -0.464 1.00 0.00 C ATOM 289 NZ LYS A 19 8.617 -10.468 -1.229 1.00 0.00 N ATOM 0 H LYS A 19 2.873 -9.693 0.739 1.00 0.00 H new ATOM 0 HA LYS A 19 1.974 -9.992 -1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.225 -9.057 -2.457 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.374 -8.134 -1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.130 -8.347 0.142 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.899 -10.084 0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.152 -9.910 -2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.784 -8.441 -1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.592 -9.721 0.468 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.915 -11.195 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.275 -11.030 -0.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.399 -10.982 -2.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.055 -9.554 -1.462 1.00 0.00 H new ATOM 303 N SER A 20 3.781 -12.410 -0.829 1.00 0.00 N ATOM 304 CA SER A 20 4.376 -13.700 -1.167 1.00 0.00 C ATOM 305 C SER A 20 3.308 -14.773 -1.378 1.00 0.00 C ATOM 306 O SER A 20 3.618 -15.964 -1.415 1.00 0.00 O ATOM 307 CB SER A 20 5.342 -14.137 -0.065 1.00 0.00 C ATOM 308 OG SER A 20 6.579 -14.564 -0.610 1.00 0.00 O ATOM 0 H SER A 20 3.648 -12.254 0.170 1.00 0.00 H new ATOM 0 HA SER A 20 4.922 -13.580 -2.103 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.511 -13.309 0.624 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.897 -14.947 0.513 1.00 0.00 H new ATOM 0 HG SER A 20 7.179 -14.837 0.115 1.00 0.00 H new ATOM 314 N GLU A 21 2.053 -14.353 -1.524 1.00 0.00 N ATOM 315 CA GLU A 21 0.963 -15.284 -1.735 1.00 0.00 C ATOM 316 C GLU A 21 0.772 -15.561 -3.214 1.00 0.00 C ATOM 317 O GLU A 21 1.138 -14.757 -4.072 1.00 0.00 O ATOM 318 CB GLU A 21 -0.332 -14.740 -1.135 1.00 0.00 C ATOM 319 CG GLU A 21 -1.089 -15.760 -0.304 1.00 0.00 C ATOM 320 CD GLU A 21 -2.488 -16.021 -0.830 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.282 -15.060 -0.910 1.00 0.00 O ATOM 322 OE2 GLU A 21 -2.789 -17.188 -1.162 1.00 0.00 O ATOM 0 H GLU A 21 1.773 -13.373 -1.499 1.00 0.00 H new ATOM 0 HA GLU A 21 1.217 -16.219 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.100 -13.876 -0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.977 -14.389 -1.940 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.531 -16.696 -0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.152 -15.409 0.726 1.00 0.00 H new ATOM 329 N ARG A 22 0.205 -16.715 -3.491 1.00 0.00 N ATOM 330 CA ARG A 22 -0.048 -17.151 -4.850 1.00 0.00 C ATOM 331 C ARG A 22 -1.530 -17.055 -5.202 1.00 0.00 C ATOM 332 O ARG A 22 -1.906 -17.135 -6.372 1.00 0.00 O ATOM 333 CB ARG A 22 0.435 -18.590 -5.010 1.00 0.00 C ATOM 334 CG ARG A 22 1.787 -18.701 -5.693 1.00 0.00 C ATOM 335 CD ARG A 22 1.713 -19.526 -6.970 1.00 0.00 C ATOM 336 NE ARG A 22 2.518 -20.741 -6.883 1.00 0.00 N ATOM 337 CZ ARG A 22 3.845 -20.745 -6.768 1.00 0.00 C ATOM 338 NH1 ARG A 22 4.517 -19.602 -6.726 1.00 0.00 N ATOM 339 NH2 ARG A 22 4.501 -21.896 -6.695 1.00 0.00 N ATOM 0 H ARG A 22 -0.095 -17.381 -2.779 1.00 0.00 H new ATOM 0 HA ARG A 22 0.495 -16.496 -5.531 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.494 -19.057 -4.027 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.302 -19.151 -5.586 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.158 -17.703 -5.927 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.503 -19.155 -5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.675 -19.792 -7.170 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.055 -18.924 -7.811 1.00 0.00 H new ATOM 0 HE ARG A 22 2.036 -21.639 -6.912 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.018 -18.714 -6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.533 -19.611 -6.638 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.989 -22.778 -6.727 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.517 -21.899 -6.607 1.00 0.00 H new ATOM 353 N ASN A 23 -2.368 -16.885 -4.187 1.00 0.00 N ATOM 354 CA ASN A 23 -3.808 -16.782 -4.395 1.00 0.00 C ATOM 355 C ASN A 23 -4.322 -15.410 -3.972 1.00 0.00 C ATOM 356 O ASN A 23 -5.024 -15.280 -2.969 1.00 0.00 O ATOM 357 CB ASN A 23 -4.536 -17.877 -3.614 1.00 0.00 C ATOM 358 CG ASN A 23 -5.774 -18.374 -4.334 1.00 0.00 C ATOM 359 OD1 ASN A 23 -5.862 -19.544 -4.707 1.00 0.00 O ATOM 360 ND2 ASN A 23 -6.740 -17.484 -4.533 1.00 0.00 N ATOM 0 H ASN A 23 -2.076 -16.816 -3.212 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.007 -16.911 -5.459 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.857 -18.713 -3.446 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.818 -17.494 -2.633 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.597 -17.760 -5.012 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.625 -16.524 -4.207 1.00 0.00 H new ATOM 367 N CYS A 24 -3.968 -14.388 -4.744 1.00 0.00 N ATOM 368 CA CYS A 24 -4.394 -13.026 -4.447 1.00 0.00 C ATOM 369 C CYS A 24 -4.626 -12.230 -5.726 1.00 0.00 C ATOM 370 O CYS A 24 -3.832 -12.295 -6.664 1.00 0.00 O ATOM 371 CB CYS A 24 -3.349 -12.321 -3.580 1.00 0.00 C ATOM 372 SG CYS A 24 -4.041 -11.078 -2.442 1.00 0.00 S ATOM 0 H CYS A 24 -3.388 -14.477 -5.578 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.336 -13.082 -3.902 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.810 -13.069 -2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.620 -11.837 -4.230 1.00 0.00 H new ATOM 377 N LYS A 25 -5.717 -11.471 -5.753 1.00 0.00 N ATOM 378 CA LYS A 25 -6.052 -10.651 -6.911 1.00 0.00 C ATOM 379 C LYS A 25 -5.623 -9.203 -6.681 1.00 0.00 C ATOM 380 O LYS A 25 -6.379 -8.407 -6.124 1.00 0.00 O ATOM 381 CB LYS A 25 -7.555 -10.711 -7.190 1.00 0.00 C ATOM 382 CG LYS A 25 -8.014 -12.039 -7.770 1.00 0.00 C ATOM 383 CD LYS A 25 -8.649 -12.922 -6.708 1.00 0.00 C ATOM 384 CE LYS A 25 -9.665 -13.878 -7.313 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.479 -14.557 -6.269 1.00 0.00 N ATOM 0 H LYS A 25 -6.385 -11.407 -4.985 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.517 -11.044 -7.776 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.096 -10.523 -6.263 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.820 -9.911 -7.881 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.731 -11.859 -8.571 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.164 -12.557 -8.214 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.874 -13.491 -6.195 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.136 -12.298 -5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.323 -13.329 -7.987 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.147 -14.626 -7.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.159 -15.200 -6.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.854 -15.101 -5.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.994 -13.845 -5.713 1.00 0.00 H new ATOM 399 N PRO A 26 -4.396 -8.842 -7.102 1.00 0.00 N ATOM 400 CA PRO A 26 -3.871 -7.483 -6.930 1.00 0.00 C ATOM 401 C PRO A 26 -4.729 -6.434 -7.627 1.00 0.00 C ATOM 402 O PRO A 26 -4.913 -6.475 -8.844 1.00 0.00 O ATOM 403 CB PRO A 26 -2.475 -7.542 -7.566 1.00 0.00 C ATOM 404 CG PRO A 26 -2.494 -8.752 -8.437 1.00 0.00 C ATOM 405 CD PRO A 26 -3.424 -9.723 -7.770 1.00 0.00 C ATOM 0 HA PRO A 26 -3.859 -7.190 -5.880 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.268 -6.643 -8.146 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.698 -7.617 -6.805 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.840 -8.506 -9.441 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.495 -9.175 -8.540 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.906 -10.382 -8.492 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.900 -10.360 -7.057 1.00 0.00 H new ATOM 413 N MET A 27 -5.247 -5.492 -6.847 1.00 0.00 N ATOM 414 CA MET A 27 -6.083 -4.425 -7.385 1.00 0.00 C ATOM 415 C MET A 27 -5.281 -3.137 -7.534 1.00 0.00 C ATOM 416 O MET A 27 -4.684 -2.652 -6.573 1.00 0.00 O ATOM 417 CB MET A 27 -7.292 -4.188 -6.478 1.00 0.00 C ATOM 418 CG MET A 27 -8.567 -3.861 -7.237 1.00 0.00 C ATOM 419 SD MET A 27 -8.984 -2.107 -7.175 1.00 0.00 S ATOM 420 CE MET A 27 -10.093 -2.073 -5.769 1.00 0.00 C ATOM 0 H MET A 27 -5.102 -5.445 -5.838 1.00 0.00 H new ATOM 0 HA MET A 27 -6.435 -4.731 -8.370 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.459 -5.077 -5.870 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.067 -3.371 -5.793 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.454 -4.167 -8.277 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.391 -4.441 -6.822 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.438 -1.053 -5.602 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.949 -2.718 -5.965 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.567 -2.428 -4.882 1.00 0.00 H new ATOM 430 N ALA A 28 -5.271 -2.588 -8.744 1.00 0.00 N ATOM 431 CA ALA A 28 -4.540 -1.358 -9.018 1.00 0.00 C ATOM 432 C ALA A 28 -5.228 -0.154 -8.384 1.00 0.00 C ATOM 433 O ALA A 28 -6.167 -0.303 -7.602 1.00 0.00 O ATOM 434 CB ALA A 28 -4.396 -1.154 -10.518 1.00 0.00 C ATOM 0 H ALA A 28 -5.761 -2.976 -9.550 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.548 -1.450 -8.576 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.848 -0.231 -10.709 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.852 -1.995 -10.949 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.384 -1.090 -10.973 1.00 0.00 H new ATOM 440 N TRP A 29 -4.757 1.040 -8.736 1.00 0.00 N ATOM 441 CA TRP A 29 -5.321 2.280 -8.218 1.00 0.00 C ATOM 442 C TRP A 29 -5.554 2.204 -6.710 1.00 0.00 C ATOM 443 O TRP A 29 -6.498 2.797 -6.188 1.00 0.00 O ATOM 444 CB TRP A 29 -6.633 2.604 -8.933 1.00 0.00 C ATOM 445 CG TRP A 29 -6.715 2.054 -10.326 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.440 0.972 -10.739 1.00 0.00 C ATOM 447 CD2 TRP A 29 -6.048 2.559 -11.488 1.00 0.00 C ATOM 448 NE1 TRP A 29 -7.264 0.774 -12.087 1.00 0.00 N ATOM 449 CE2 TRP A 29 -6.415 1.735 -12.570 1.00 0.00 C ATOM 450 CE3 TRP A 29 -5.178 3.628 -11.720 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -5.941 1.947 -13.861 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -4.708 3.837 -13.003 1.00 0.00 C ATOM 453 CH2 TRP A 29 -5.090 3.000 -14.060 1.00 0.00 C ATOM 0 H TRP A 29 -3.980 1.173 -9.383 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.600 3.076 -8.407 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.463 2.209 -8.347 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.757 3.686 -8.972 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.061 0.362 -10.099 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.695 0.032 -12.639 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -4.878 4.279 -10.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -6.234 1.303 -14.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -4.035 4.660 -13.194 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -4.705 3.190 -15.051 1.00 0.00 H new ATOM 464 N THR A 30 -4.685 1.474 -6.015 1.00 0.00 N ATOM 465 CA THR A 30 -4.800 1.328 -4.568 1.00 0.00 C ATOM 466 C THR A 30 -3.651 0.498 -4.006 1.00 0.00 C ATOM 467 O THR A 30 -3.156 -0.421 -4.660 1.00 0.00 O ATOM 468 CB THR A 30 -6.137 0.683 -4.202 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.268 0.567 -2.796 1.00 0.00 O ATOM 470 CG2 THR A 30 -6.319 -0.696 -4.796 1.00 0.00 C ATOM 0 H THR A 30 -3.897 0.977 -6.429 1.00 0.00 H new ATOM 0 HA THR A 30 -4.752 2.324 -4.127 1.00 0.00 H new ATOM 0 HB THR A 30 -6.900 1.342 -4.617 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.145 -0.369 -2.532 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.288 -1.096 -4.497 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.272 -0.633 -5.883 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.528 -1.354 -4.436 1.00 0.00 H new ATOM 478 N TYR A 31 -3.231 0.828 -2.789 1.00 0.00 N ATOM 479 CA TYR A 31 -2.138 0.115 -2.134 1.00 0.00 C ATOM 480 C TYR A 31 -2.431 -0.086 -0.651 1.00 0.00 C ATOM 481 O TYR A 31 -3.438 0.398 -0.136 1.00 0.00 O ATOM 482 CB TYR A 31 -0.826 0.881 -2.306 1.00 0.00 C ATOM 483 CG TYR A 31 -0.838 2.252 -1.670 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.612 3.278 -2.199 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.075 2.521 -0.540 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.625 4.533 -1.620 1.00 0.00 C ATOM 487 CE2 TYR A 31 -0.084 3.774 0.044 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.860 4.775 -0.500 1.00 0.00 C ATOM 489 OH TYR A 31 -0.873 6.023 0.080 1.00 0.00 O ATOM 0 H TYR A 31 -3.631 1.585 -2.235 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.044 -0.864 -2.604 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.014 0.296 -1.874 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.612 0.985 -3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.213 3.092 -3.077 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.534 1.739 -0.111 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.232 5.320 -2.043 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.514 3.968 0.922 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.281 6.027 0.861 1.00 0.00 H new ATOM 499 N CYS A 32 -1.541 -0.800 0.032 1.00 0.00 N ATOM 500 CA CYS A 32 -1.701 -1.064 1.457 1.00 0.00 C ATOM 501 C CYS A 32 -0.837 -0.119 2.283 1.00 0.00 C ATOM 502 O CYS A 32 0.019 0.587 1.750 1.00 0.00 O ATOM 503 CB CYS A 32 -1.335 -2.516 1.774 1.00 0.00 C ATOM 504 SG CYS A 32 -1.963 -3.131 3.371 1.00 0.00 S ATOM 0 H CYS A 32 -0.701 -1.206 -0.380 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.746 -0.896 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.719 -3.155 0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.249 -2.613 1.765 1.00 0.00 H new ATOM 509 N GLU A 33 -1.072 -0.115 3.586 1.00 0.00 N ATOM 510 CA GLU A 33 -0.321 0.739 4.500 1.00 0.00 C ATOM 511 C GLU A 33 1.045 0.136 4.817 1.00 0.00 C ATOM 512 O GLU A 33 1.997 0.857 5.118 1.00 0.00 O ATOM 513 CB GLU A 33 -1.109 0.953 5.793 1.00 0.00 C ATOM 514 CG GLU A 33 -0.432 1.902 6.769 1.00 0.00 C ATOM 515 CD GLU A 33 -0.606 1.475 8.213 1.00 0.00 C ATOM 516 OE1 GLU A 33 -1.746 1.537 8.718 1.00 0.00 O ATOM 517 OE2 GLU A 33 0.400 1.080 8.839 1.00 0.00 O ATOM 0 H GLU A 33 -1.779 -0.695 4.038 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.166 1.701 4.012 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.097 1.343 5.546 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.259 -0.010 6.281 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.631 1.959 6.536 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.841 2.904 6.639 1.00 0.00 H new ATOM 524 N ASN A 34 1.135 -1.188 4.750 1.00 0.00 N ATOM 525 CA ASN A 34 2.385 -1.885 5.032 1.00 0.00 C ATOM 526 C ASN A 34 3.217 -2.048 3.764 1.00 0.00 C ATOM 527 O ASN A 34 2.675 -2.148 2.662 1.00 0.00 O ATOM 528 CB ASN A 34 2.102 -3.254 5.652 1.00 0.00 C ATOM 529 CG ASN A 34 3.249 -3.748 6.511 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.224 -4.304 6.006 1.00 0.00 O ATOM 531 ND2 ASN A 34 3.138 -3.548 7.820 1.00 0.00 N ATOM 0 H ASN A 34 0.357 -1.800 4.503 1.00 0.00 H new ATOM 0 HA ASN A 34 2.954 -1.284 5.742 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.197 -3.196 6.257 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.909 -3.976 4.859 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.879 -3.860 8.448 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.312 -3.083 8.197 1.00 0.00 H new ATOM 538 N ARG A 35 4.537 -2.070 3.926 1.00 0.00 N ATOM 539 CA ARG A 35 5.448 -2.214 2.805 1.00 0.00 C ATOM 540 C ARG A 35 5.704 -3.685 2.467 1.00 0.00 C ATOM 541 O ARG A 35 6.635 -4.003 1.727 1.00 0.00 O ATOM 542 CB ARG A 35 6.763 -1.517 3.139 1.00 0.00 C ATOM 543 CG ARG A 35 6.961 -0.211 2.394 1.00 0.00 C ATOM 544 CD ARG A 35 5.906 0.814 2.778 1.00 0.00 C ATOM 545 NE ARG A 35 6.313 2.174 2.434 1.00 0.00 N ATOM 546 CZ ARG A 35 5.707 3.268 2.893 1.00 0.00 C ATOM 547 NH1 ARG A 35 4.668 3.164 3.712 1.00 0.00 N ATOM 548 NH2 ARG A 35 6.140 4.466 2.531 1.00 0.00 N ATOM 0 H ARG A 35 4.998 -1.989 4.832 1.00 0.00 H new ATOM 0 HA ARG A 35 4.991 -1.754 1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.801 -1.324 4.211 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.590 -2.188 2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.952 0.187 2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.919 -0.393 1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.970 0.577 2.273 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.714 0.753 3.849 1.00 0.00 H new ATOM 0 HE ARG A 35 7.108 2.293 1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.330 2.243 3.993 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.207 4.005 4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.937 4.551 1.901 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.676 5.304 2.882 1.00 0.00 H new ATOM 562 N ASN A 36 4.878 -4.578 3.007 1.00 0.00 N ATOM 563 CA ASN A 36 5.026 -6.004 2.752 1.00 0.00 C ATOM 564 C ASN A 36 3.665 -6.658 2.535 1.00 0.00 C ATOM 565 O ASN A 36 3.532 -7.879 2.603 1.00 0.00 O ATOM 566 CB ASN A 36 5.746 -6.675 3.920 1.00 0.00 C ATOM 567 CG ASN A 36 6.516 -7.907 3.492 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.356 -8.985 4.066 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.360 -7.753 2.479 1.00 0.00 N ATOM 0 H ASN A 36 4.101 -4.337 3.623 1.00 0.00 H new ATOM 0 HA ASN A 36 5.619 -6.130 1.846 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.432 -5.962 4.378 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.017 -6.952 4.682 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.908 -8.546 2.147 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.460 -6.841 2.033 1.00 0.00 H new ATOM 576 N GLN A 37 2.655 -5.831 2.281 1.00 0.00 N ATOM 577 CA GLN A 37 1.304 -6.313 2.063 1.00 0.00 C ATOM 578 C GLN A 37 0.682 -5.646 0.838 1.00 0.00 C ATOM 579 O GLN A 37 0.808 -4.436 0.650 1.00 0.00 O ATOM 580 CB GLN A 37 0.459 -6.037 3.304 1.00 0.00 C ATOM 581 CG GLN A 37 -0.238 -7.270 3.844 1.00 0.00 C ATOM 582 CD GLN A 37 -0.939 -7.017 5.163 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.873 -5.919 5.715 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.620 -8.036 5.676 1.00 0.00 N ATOM 0 H GLN A 37 2.753 -4.817 2.222 1.00 0.00 H new ATOM 0 HA GLN A 37 1.338 -7.387 1.881 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.097 -5.619 4.083 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.289 -5.281 3.064 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.966 -7.620 3.112 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.493 -8.068 3.973 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.648 -8.929 5.185 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.115 -7.925 6.561 1.00 0.00 H new ATOM 593 N LYS A 38 0.016 -6.440 0.006 1.00 0.00 N ATOM 594 CA LYS A 38 -0.619 -5.920 -1.200 1.00 0.00 C ATOM 595 C LYS A 38 -2.122 -5.755 -0.996 1.00 0.00 C ATOM 596 O LYS A 38 -2.731 -6.469 -0.202 1.00 0.00 O ATOM 597 CB LYS A 38 -0.361 -6.845 -2.398 1.00 0.00 C ATOM 598 CG LYS A 38 0.808 -7.802 -2.212 1.00 0.00 C ATOM 599 CD LYS A 38 1.584 -7.991 -3.507 1.00 0.00 C ATOM 600 CE LYS A 38 1.232 -9.306 -4.184 1.00 0.00 C ATOM 601 NZ LYS A 38 0.467 -9.093 -5.444 1.00 0.00 N ATOM 0 H LYS A 38 -0.098 -7.444 0.144 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.181 -4.944 -1.407 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.262 -7.425 -2.594 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.177 -6.233 -3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.475 -7.418 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.438 -8.766 -1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.370 -7.164 -4.184 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.653 -7.963 -3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.146 -9.858 -4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.644 -9.920 -3.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.246 -10.013 -5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.417 -8.589 -5.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.038 -8.529 -6.105 1.00 0.00 H new ATOM 615 N CYS A 39 -2.712 -4.816 -1.728 1.00 0.00 N ATOM 616 CA CYS A 39 -4.143 -4.565 -1.637 1.00 0.00 C ATOM 617 C CYS A 39 -4.889 -5.378 -2.685 1.00 0.00 C ATOM 618 O CYS A 39 -4.879 -5.047 -3.871 1.00 0.00 O ATOM 619 CB CYS A 39 -4.441 -3.077 -1.810 1.00 0.00 C ATOM 620 SG CYS A 39 -6.201 -2.646 -1.627 1.00 0.00 S ATOM 0 H CYS A 39 -2.220 -4.217 -2.391 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.484 -4.871 -0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.862 -2.514 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.101 -2.761 -2.796 1.00 0.00 H new ATOM 625 N CYS A 40 -5.522 -6.450 -2.236 1.00 0.00 N ATOM 626 CA CYS A 40 -6.265 -7.332 -3.119 1.00 0.00 C ATOM 627 C CYS A 40 -7.760 -7.036 -3.061 1.00 0.00 C ATOM 628 O CYS A 40 -8.231 -6.340 -2.161 1.00 0.00 O ATOM 629 CB CYS A 40 -6.007 -8.785 -2.726 1.00 0.00 C ATOM 630 SG CYS A 40 -4.670 -9.588 -3.669 1.00 0.00 S ATOM 0 H CYS A 40 -5.535 -6.731 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.926 -7.162 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.762 -8.825 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.926 -9.355 -2.863 1.00 0.00 H new ATOM 635 N GLU A 41 -8.498 -7.570 -4.028 1.00 0.00 N ATOM 636 CA GLU A 41 -9.941 -7.365 -4.092 1.00 0.00 C ATOM 637 C GLU A 41 -10.633 -7.972 -2.875 1.00 0.00 C ATOM 638 O GLU A 41 -11.216 -7.258 -2.059 1.00 0.00 O ATOM 639 CB GLU A 41 -10.506 -7.976 -5.376 1.00 0.00 C ATOM 640 CG GLU A 41 -11.465 -7.055 -6.115 1.00 0.00 C ATOM 641 CD GLU A 41 -12.638 -7.800 -6.721 1.00 0.00 C ATOM 642 OE1 GLU A 41 -13.327 -8.529 -5.978 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.868 -7.655 -7.941 1.00 0.00 O ATOM 0 H GLU A 41 -8.121 -8.148 -4.779 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.131 -6.292 -4.095 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.681 -8.236 -6.039 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -11.022 -8.904 -5.131 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.838 -6.297 -5.427 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.925 -6.532 -6.904 1.00 0.00 H new ATOM 650 N TYR A 42 -10.566 -9.295 -2.760 1.00 0.00 N ATOM 651 CA TYR A 42 -11.187 -9.998 -1.644 1.00 0.00 C ATOM 652 C TYR A 42 -10.131 -10.513 -0.670 1.00 0.00 C ATOM 653 O TYR A 42 -10.474 -11.365 0.178 1.00 0.00 O ATOM 654 CB TYR A 42 -12.039 -11.162 -2.159 1.00 0.00 C ATOM 655 CG TYR A 42 -13.416 -11.227 -1.537 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.575 -11.365 -0.164 1.00 0.00 C ATOM 657 CD2 TYR A 42 -14.557 -11.150 -2.325 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.832 -11.424 0.407 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.819 -11.209 -1.761 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.950 -11.346 -0.396 1.00 0.00 C ATOM 661 OH TYR A 42 -17.204 -11.406 0.168 1.00 0.00 O ATOM 662 OXT TYR A 42 -8.970 -10.062 -0.764 1.00 0.00 O ATOM 0 H TYR A 42 -10.088 -9.901 -3.426 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.829 -9.295 -1.114 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.142 -11.075 -3.241 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.516 -12.098 -1.963 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.701 -11.427 0.468 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.458 -11.042 -3.395 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.938 -11.531 1.476 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -16.697 -11.148 -2.387 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.883 -11.336 -0.535 1.00 0.00 H new TER 672 TYR A 42