USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 319 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 GLN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD Set 1.2: A 12 HIS : no HE2:sc= 0 K(o=-0.12,f=-2.2) USER MOD Single : A 1 ILE N :NH3+ -126:sc= -3.36! (180deg=-6!) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 56:sc= 0.0143 USER MOD Single : A 19 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.339) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.76 K(o=-0.76,f=-4.6!) USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= -0.0542 (180deg=-0.629) USER MOD Single : A 27 MET CE :methyl 149:sc= -0.219 (180deg=-1.33) USER MOD Single : A 30 THR OG1 : rot -140:sc= -0.946! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 36 ASN : amide:sc= -2.67! K(o=-2.7!,f=-0.17) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 38 LYS NZ :NH3+ 137:sc= -6.71! (180deg=-13.2!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.879 11.695 -0.155 1.00 0.00 N ATOM 2 CA ILE A 1 9.445 11.338 0.008 1.00 0.00 C ATOM 3 C ILE A 1 9.198 9.877 -0.352 1.00 0.00 C ATOM 4 O ILE A 1 9.659 9.397 -1.388 1.00 0.00 O ATOM 5 CB ILE A 1 8.544 12.228 -0.869 1.00 0.00 C ATOM 6 CG1 ILE A 1 8.445 13.634 -0.275 1.00 0.00 C ATOM 7 CG2 ILE A 1 7.161 11.608 -1.008 1.00 0.00 C ATOM 8 CD1 ILE A 1 9.765 14.167 0.240 1.00 0.00 C ATOM 0 H1 ILE A 1 11.237 12.108 0.730 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.426 10.840 -0.384 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.979 12.387 -0.925 1.00 0.00 H new ATOM 0 HA ILE A 1 9.196 11.499 1.057 1.00 0.00 H new ATOM 0 HB ILE A 1 8.989 12.303 -1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 1 8.059 14.314 -1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 1 7.723 13.625 0.541 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.536 12.248 -1.630 1.00 0.00 H new ATOM 0 HG22 ILE A 1 7.248 10.625 -1.471 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.707 11.506 -0.022 1.00 0.00 H new ATOM 0 HD11 ILE A 1 9.619 15.168 0.647 1.00 0.00 H new ATOM 0 HD12 ILE A 1 10.143 13.509 1.022 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.484 14.209 -0.578 1.00 0.00 H new ATOM 22 N MET A 2 8.468 9.176 0.509 1.00 0.00 N ATOM 23 CA MET A 2 8.159 7.770 0.281 1.00 0.00 C ATOM 24 C MET A 2 7.342 7.591 -0.995 1.00 0.00 C ATOM 25 O MET A 2 6.590 8.483 -1.393 1.00 0.00 O ATOM 26 CB MET A 2 7.394 7.194 1.476 1.00 0.00 C ATOM 27 CG MET A 2 7.301 8.149 2.654 1.00 0.00 C ATOM 28 SD MET A 2 7.307 7.295 4.242 1.00 0.00 S ATOM 29 CE MET A 2 6.752 8.602 5.332 1.00 0.00 C ATOM 0 H MET A 2 8.080 9.559 1.371 1.00 0.00 H new ATOM 0 HA MET A 2 9.100 7.231 0.166 1.00 0.00 H new ATOM 0 HB2 MET A 2 6.387 6.924 1.157 1.00 0.00 H new ATOM 0 HB3 MET A 2 7.882 6.275 1.801 1.00 0.00 H new ATOM 0 HG2 MET A 2 8.138 8.847 2.618 1.00 0.00 H new ATOM 0 HG3 MET A 2 6.389 8.740 2.567 1.00 0.00 H new ATOM 0 HE1 MET A 2 6.704 8.227 6.354 1.00 0.00 H new ATOM 0 HE2 MET A 2 7.451 9.437 5.284 1.00 0.00 H new ATOM 0 HE3 MET A 2 5.763 8.939 5.022 1.00 0.00 H new ATOM 39 N PHE A 3 7.493 6.433 -1.631 1.00 0.00 N ATOM 40 CA PHE A 3 6.770 6.138 -2.863 1.00 0.00 C ATOM 41 C PHE A 3 5.777 4.998 -2.652 1.00 0.00 C ATOM 42 O PHE A 3 4.806 4.860 -3.394 1.00 0.00 O ATOM 43 CB PHE A 3 7.750 5.768 -3.977 1.00 0.00 C ATOM 44 CG PHE A 3 8.424 6.952 -4.608 1.00 0.00 C ATOM 45 CD1 PHE A 3 7.835 7.613 -5.675 1.00 0.00 C ATOM 46 CD2 PHE A 3 9.645 7.404 -4.136 1.00 0.00 C ATOM 47 CE1 PHE A 3 8.455 8.702 -6.258 1.00 0.00 C ATOM 48 CE2 PHE A 3 10.268 8.493 -4.714 1.00 0.00 C ATOM 49 CZ PHE A 3 9.672 9.142 -5.778 1.00 0.00 C ATOM 0 H PHE A 3 8.109 5.684 -1.314 1.00 0.00 H new ATOM 0 HA PHE A 3 6.218 7.032 -3.152 1.00 0.00 H new ATOM 0 HB2 PHE A 3 8.511 5.101 -3.572 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.217 5.212 -4.748 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.882 7.274 -6.054 1.00 0.00 H new ATOM 0 HD2 PHE A 3 10.116 6.899 -3.306 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.987 9.209 -7.089 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.219 8.836 -4.335 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.158 9.992 -6.234 1.00 0.00 H new ATOM 59 N PHE A 4 6.033 4.179 -1.636 1.00 0.00 N ATOM 60 CA PHE A 4 5.167 3.047 -1.329 1.00 0.00 C ATOM 61 C PHE A 4 3.834 3.511 -0.750 1.00 0.00 C ATOM 62 O PHE A 4 3.280 2.873 0.145 1.00 0.00 O ATOM 63 CB PHE A 4 5.860 2.101 -0.348 1.00 0.00 C ATOM 64 CG PHE A 4 6.955 1.286 -0.976 1.00 0.00 C ATOM 65 CD1 PHE A 4 7.069 1.199 -2.354 1.00 0.00 C ATOM 66 CD2 PHE A 4 7.869 0.606 -0.187 1.00 0.00 C ATOM 67 CE1 PHE A 4 8.075 0.450 -2.934 1.00 0.00 C ATOM 68 CE2 PHE A 4 8.878 -0.144 -0.761 1.00 0.00 C ATOM 69 CZ PHE A 4 8.980 -0.222 -2.137 1.00 0.00 C ATOM 0 H PHE A 4 6.833 4.279 -1.012 1.00 0.00 H new ATOM 0 HA PHE A 4 4.968 2.517 -2.260 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.277 2.683 0.474 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.118 1.428 0.082 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.363 1.723 -2.982 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.792 0.663 0.889 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.153 0.390 -4.010 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.585 -0.668 -0.135 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.767 -0.808 -2.588 1.00 0.00 H new ATOM 79 N GLU A 5 3.320 4.620 -1.271 1.00 0.00 N ATOM 80 CA GLU A 5 2.047 5.161 -0.806 1.00 0.00 C ATOM 81 C GLU A 5 0.920 4.777 -1.760 1.00 0.00 C ATOM 82 O GLU A 5 0.246 5.640 -2.322 1.00 0.00 O ATOM 83 CB GLU A 5 2.127 6.683 -0.682 1.00 0.00 C ATOM 84 CG GLU A 5 3.465 7.261 -1.109 1.00 0.00 C ATOM 85 CD GLU A 5 3.398 8.754 -1.361 1.00 0.00 C ATOM 86 OE1 GLU A 5 2.459 9.401 -0.852 1.00 0.00 O ATOM 87 OE2 GLU A 5 4.286 9.278 -2.067 1.00 0.00 O ATOM 0 H GLU A 5 3.763 5.161 -2.013 1.00 0.00 H new ATOM 0 HA GLU A 5 1.835 4.737 0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.338 7.130 -1.287 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.933 6.965 0.353 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.207 7.059 -0.337 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.802 6.758 -2.015 1.00 0.00 H new ATOM 94 N MET A 6 0.726 3.474 -1.938 1.00 0.00 N ATOM 95 CA MET A 6 -0.314 2.969 -2.829 1.00 0.00 C ATOM 96 C MET A 6 -1.695 3.447 -2.389 1.00 0.00 C ATOM 97 O MET A 6 -2.000 4.638 -2.450 1.00 0.00 O ATOM 98 CB MET A 6 -0.281 1.441 -2.869 1.00 0.00 C ATOM 99 CG MET A 6 0.726 0.881 -3.858 1.00 0.00 C ATOM 100 SD MET A 6 0.321 -0.796 -4.387 1.00 0.00 S ATOM 101 CE MET A 6 1.848 -1.651 -4.003 1.00 0.00 C ATOM 0 H MET A 6 1.275 2.748 -1.477 1.00 0.00 H new ATOM 0 HA MET A 6 -0.118 3.359 -3.828 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.048 1.065 -1.873 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.274 1.071 -3.125 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.773 1.532 -4.731 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.717 0.885 -3.404 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.754 -2.703 -4.274 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.667 -1.203 -4.565 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.053 -1.569 -2.936 1.00 0.00 H new ATOM 111 N GLN A 7 -2.529 2.509 -1.952 1.00 0.00 N ATOM 112 CA GLN A 7 -3.880 2.832 -1.508 1.00 0.00 C ATOM 113 C GLN A 7 -4.291 1.962 -0.326 1.00 0.00 C ATOM 114 O GLN A 7 -4.542 0.766 -0.479 1.00 0.00 O ATOM 115 CB GLN A 7 -4.870 2.651 -2.661 1.00 0.00 C ATOM 116 CG GLN A 7 -4.543 3.494 -3.883 1.00 0.00 C ATOM 117 CD GLN A 7 -5.651 3.483 -4.916 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.507 4.368 -4.936 1.00 0.00 O ATOM 119 NE2 GLN A 7 -5.644 2.475 -5.781 1.00 0.00 N ATOM 0 H GLN A 7 -2.293 1.518 -1.896 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.891 3.873 -1.185 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.890 1.600 -2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.871 2.905 -2.312 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.354 4.521 -3.570 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.624 3.125 -4.338 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.916 1.763 -5.728 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.367 2.413 -6.498 1.00 0.00 H new ATOM 128 N ALA A 8 -4.361 2.568 0.855 1.00 0.00 N ATOM 129 CA ALA A 8 -4.742 1.848 2.065 1.00 0.00 C ATOM 130 C ALA A 8 -5.560 0.605 1.734 1.00 0.00 C ATOM 131 O ALA A 8 -6.416 0.629 0.846 1.00 0.00 O ATOM 132 CB ALA A 8 -5.520 2.761 2.999 1.00 0.00 C ATOM 0 H ALA A 8 -4.159 3.557 1.000 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.830 1.525 2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.798 2.211 3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.900 3.615 3.273 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.421 3.113 2.496 1.00 0.00 H new ATOM 138 N CYS A 9 -5.294 -0.479 2.454 1.00 0.00 N ATOM 139 CA CYS A 9 -6.007 -1.734 2.245 1.00 0.00 C ATOM 140 C CYS A 9 -7.486 -1.579 2.577 1.00 0.00 C ATOM 141 O CYS A 9 -8.335 -2.284 2.032 1.00 0.00 O ATOM 142 CB CYS A 9 -5.395 -2.836 3.108 1.00 0.00 C ATOM 143 SG CYS A 9 -5.874 -4.525 2.619 1.00 0.00 S ATOM 0 H CYS A 9 -4.588 -0.514 3.189 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.915 -2.007 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.309 -2.753 3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.688 -2.674 4.145 1.00 0.00 H new ATOM 148 N TRP A 10 -7.784 -0.649 3.479 1.00 0.00 N ATOM 149 CA TRP A 10 -9.157 -0.396 3.892 1.00 0.00 C ATOM 150 C TRP A 10 -9.939 0.297 2.782 1.00 0.00 C ATOM 151 O TRP A 10 -10.982 -0.190 2.342 1.00 0.00 O ATOM 152 CB TRP A 10 -9.171 0.468 5.150 1.00 0.00 C ATOM 153 CG TRP A 10 -7.819 0.989 5.525 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.752 0.278 5.993 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.396 2.346 5.457 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.689 1.120 6.221 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.063 2.398 5.898 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.026 3.522 5.063 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.346 3.593 5.956 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.317 4.708 5.118 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.989 4.735 5.562 1.00 0.00 C ATOM 0 H TRP A 10 -7.091 -0.058 3.938 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.633 -1.353 4.104 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.847 1.309 4.997 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.571 -0.116 5.979 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.744 -0.789 6.160 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.773 0.840 6.572 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.050 3.509 4.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.322 3.616 6.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.795 5.628 4.814 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.461 5.677 5.594 1.00 0.00 H new ATOM 172 N SER A 11 -9.429 1.439 2.331 1.00 0.00 N ATOM 173 CA SER A 11 -10.078 2.203 1.273 1.00 0.00 C ATOM 174 C SER A 11 -10.629 1.280 0.190 1.00 0.00 C ATOM 175 O SER A 11 -11.532 1.654 -0.557 1.00 0.00 O ATOM 176 CB SER A 11 -9.090 3.196 0.657 1.00 0.00 C ATOM 177 OG SER A 11 -9.732 4.416 0.326 1.00 0.00 O ATOM 0 H SER A 11 -8.567 1.855 2.683 1.00 0.00 H new ATOM 0 HA SER A 11 -10.911 2.751 1.714 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.278 3.388 1.358 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.644 2.762 -0.238 1.00 0.00 H new ATOM 0 HG SER A 11 -9.079 5.034 -0.064 1.00 0.00 H new ATOM 183 N HIS A 12 -10.078 0.073 0.111 1.00 0.00 N ATOM 184 CA HIS A 12 -10.516 -0.902 -0.882 1.00 0.00 C ATOM 185 C HIS A 12 -11.125 -2.129 -0.211 1.00 0.00 C ATOM 186 O HIS A 12 -10.886 -3.262 -0.633 1.00 0.00 O ATOM 187 CB HIS A 12 -9.341 -1.321 -1.767 1.00 0.00 C ATOM 188 CG HIS A 12 -8.994 -0.313 -2.819 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.794 -0.063 -3.913 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.928 0.512 -2.939 1.00 0.00 C ATOM 191 CE1 HIS A 12 -9.234 0.869 -4.663 1.00 0.00 C ATOM 192 NE2 HIS A 12 -8.101 1.236 -4.093 1.00 0.00 N ATOM 0 H HIS A 12 -9.329 -0.253 0.721 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.281 -0.433 -1.501 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.467 -1.494 -1.139 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.580 -2.269 -2.249 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.681 -0.526 -4.113 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.096 0.587 -2.255 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.635 1.264 -5.585 1.00 0.00 H new ATOM 201 N SER A 13 -11.916 -1.898 0.832 1.00 0.00 N ATOM 202 CA SER A 13 -12.560 -2.986 1.557 1.00 0.00 C ATOM 203 C SER A 13 -11.764 -4.280 1.412 1.00 0.00 C ATOM 204 O SER A 13 -12.262 -5.268 0.874 1.00 0.00 O ATOM 205 CB SER A 13 -13.987 -3.191 1.048 1.00 0.00 C ATOM 206 OG SER A 13 -14.021 -3.257 -0.366 1.00 0.00 O ATOM 0 H SER A 13 -12.126 -0.968 1.193 1.00 0.00 H new ATOM 0 HA SER A 13 -12.594 -2.717 2.613 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.397 -4.109 1.468 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.620 -2.373 1.392 1.00 0.00 H new ATOM 0 HG SER A 13 -13.422 -3.969 -0.675 1.00 0.00 H new ATOM 212 N GLY A 14 -10.527 -4.264 1.896 1.00 0.00 N ATOM 213 CA GLY A 14 -9.685 -5.441 1.812 1.00 0.00 C ATOM 214 C GLY A 14 -9.234 -5.922 3.176 1.00 0.00 C ATOM 215 O GLY A 14 -9.829 -5.566 4.194 1.00 0.00 O ATOM 0 H GLY A 14 -10.093 -3.457 2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.230 -6.240 1.309 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.811 -5.217 1.200 1.00 0.00 H new ATOM 219 N VAL A 15 -8.182 -6.730 3.198 1.00 0.00 N ATOM 220 CA VAL A 15 -7.657 -7.255 4.450 1.00 0.00 C ATOM 221 C VAL A 15 -6.132 -7.274 4.446 1.00 0.00 C ATOM 222 O VAL A 15 -5.501 -6.977 3.431 1.00 0.00 O ATOM 223 CB VAL A 15 -8.175 -8.680 4.723 1.00 0.00 C ATOM 224 CG1 VAL A 15 -8.147 -8.984 6.212 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.580 -8.852 4.163 1.00 0.00 C ATOM 0 H VAL A 15 -7.677 -7.035 2.366 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.006 -6.590 5.240 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.517 -9.389 4.220 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.517 -9.995 6.384 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.124 -8.904 6.581 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.780 -8.271 6.741 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.931 -9.864 4.365 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.251 -8.135 4.636 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.566 -8.680 3.087 1.00 0.00 H new ATOM 235 N CYS A 16 -5.547 -7.624 5.586 1.00 0.00 N ATOM 236 CA CYS A 16 -4.096 -7.681 5.715 1.00 0.00 C ATOM 237 C CYS A 16 -3.673 -8.834 6.621 1.00 0.00 C ATOM 238 O CYS A 16 -4.019 -8.867 7.802 1.00 0.00 O ATOM 239 CB CYS A 16 -3.558 -6.361 6.269 1.00 0.00 C ATOM 240 SG CYS A 16 -3.582 -4.986 5.075 1.00 0.00 S ATOM 0 H CYS A 16 -6.056 -7.873 6.434 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.677 -7.849 4.723 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.146 -6.080 7.142 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.534 -6.513 6.610 1.00 0.00 H new ATOM 245 N ARG A 17 -2.925 -9.777 6.059 1.00 0.00 N ATOM 246 CA ARG A 17 -2.455 -10.933 6.816 1.00 0.00 C ATOM 247 C ARG A 17 -0.936 -11.051 6.738 1.00 0.00 C ATOM 248 O ARG A 17 -0.337 -10.798 5.693 1.00 0.00 O ATOM 249 CB ARG A 17 -3.106 -12.214 6.292 1.00 0.00 C ATOM 250 CG ARG A 17 -4.133 -11.969 5.200 1.00 0.00 C ATOM 251 CD ARG A 17 -5.432 -12.710 5.481 1.00 0.00 C ATOM 252 NE ARG A 17 -6.347 -11.919 6.299 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.595 -12.288 6.573 1.00 0.00 C ATOM 254 NH1 ARG A 17 -8.070 -13.431 6.099 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.367 -11.513 7.324 1.00 0.00 N ATOM 0 H ARG A 17 -2.631 -9.764 5.082 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.739 -10.793 7.859 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.330 -12.876 5.908 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.586 -12.734 7.121 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.332 -10.900 5.119 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.729 -12.291 4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.916 -12.964 4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.211 -13.649 5.989 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.011 -11.035 6.681 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.478 -14.029 5.523 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.027 -13.712 6.310 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.003 -10.634 7.691 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.324 -11.797 7.534 1.00 0.00 H new ATOM 269 N ASP A 18 -0.320 -11.439 7.850 1.00 0.00 N ATOM 270 CA ASP A 18 1.129 -11.591 7.906 1.00 0.00 C ATOM 271 C ASP A 18 1.684 -11.992 6.544 1.00 0.00 C ATOM 272 O ASP A 18 1.226 -12.958 5.936 1.00 0.00 O ATOM 273 CB ASP A 18 1.512 -12.637 8.954 1.00 0.00 C ATOM 274 CG ASP A 18 1.278 -12.150 10.370 1.00 0.00 C ATOM 275 OD1 ASP A 18 0.104 -12.063 10.783 1.00 0.00 O ATOM 276 OD2 ASP A 18 2.274 -11.855 11.066 1.00 0.00 O ATOM 0 H ASP A 18 -0.801 -11.654 8.723 1.00 0.00 H new ATOM 0 HA ASP A 18 1.561 -10.631 8.187 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.933 -13.545 8.785 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.563 -12.901 8.833 1.00 0.00 H new ATOM 281 N LYS A 19 2.676 -11.244 6.071 1.00 0.00 N ATOM 282 CA LYS A 19 3.295 -11.525 4.780 1.00 0.00 C ATOM 283 C LYS A 19 3.547 -13.020 4.617 1.00 0.00 C ATOM 284 O LYS A 19 3.827 -13.498 3.517 1.00 0.00 O ATOM 285 CB LYS A 19 4.612 -10.759 4.647 1.00 0.00 C ATOM 286 CG LYS A 19 4.470 -9.429 3.924 1.00 0.00 C ATOM 287 CD LYS A 19 4.776 -9.566 2.442 1.00 0.00 C ATOM 288 CE LYS A 19 6.077 -10.314 2.208 1.00 0.00 C ATOM 289 NZ LYS A 19 7.189 -9.768 3.035 1.00 0.00 N ATOM 0 H LYS A 19 3.068 -10.440 6.561 1.00 0.00 H new ATOM 0 HA LYS A 19 2.612 -11.199 3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.022 -10.581 5.641 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.331 -11.379 4.112 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.457 -9.049 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.144 -8.697 4.370 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.959 -10.092 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.838 -8.576 1.989 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.936 -11.369 2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.346 -10.254 1.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.098 -9.980 2.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.079 -8.738 3.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.167 -10.205 3.979 1.00 0.00 H new ATOM 303 N SER A 20 3.447 -13.752 5.722 1.00 0.00 N ATOM 304 CA SER A 20 3.668 -15.192 5.709 1.00 0.00 C ATOM 305 C SER A 20 2.345 -15.948 5.752 1.00 0.00 C ATOM 306 O SER A 20 2.298 -17.115 6.143 1.00 0.00 O ATOM 307 CB SER A 20 4.534 -15.597 6.901 1.00 0.00 C ATOM 308 OG SER A 20 5.697 -16.285 6.477 1.00 0.00 O ATOM 0 H SER A 20 3.214 -13.370 6.639 1.00 0.00 H new ATOM 0 HA SER A 20 4.181 -15.450 4.783 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.819 -14.709 7.466 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.958 -16.232 7.574 1.00 0.00 H new ATOM 0 HG SER A 20 6.235 -16.531 7.259 1.00 0.00 H new ATOM 314 N GLU A 21 1.272 -15.279 5.349 1.00 0.00 N ATOM 315 CA GLU A 21 -0.047 -15.885 5.341 1.00 0.00 C ATOM 316 C GLU A 21 -0.311 -16.584 4.018 1.00 0.00 C ATOM 317 O GLU A 21 0.279 -16.252 2.989 1.00 0.00 O ATOM 318 CB GLU A 21 -1.123 -14.831 5.594 1.00 0.00 C ATOM 319 CG GLU A 21 -2.109 -15.216 6.684 1.00 0.00 C ATOM 320 CD GLU A 21 -3.534 -15.303 6.177 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.729 -15.278 4.944 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.458 -15.396 7.013 1.00 0.00 O ATOM 0 H GLU A 21 1.293 -14.313 5.023 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.082 -16.625 6.141 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.642 -13.891 5.866 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.670 -14.653 4.668 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.819 -16.177 7.108 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.058 -14.484 7.490 1.00 0.00 H new ATOM 329 N ARG A 22 -1.197 -17.557 4.068 1.00 0.00 N ATOM 330 CA ARG A 22 -1.562 -18.335 2.898 1.00 0.00 C ATOM 331 C ARG A 22 -2.924 -17.913 2.361 1.00 0.00 C ATOM 332 O ARG A 22 -3.284 -18.232 1.228 1.00 0.00 O ATOM 333 CB ARG A 22 -1.581 -19.813 3.265 1.00 0.00 C ATOM 334 CG ARG A 22 -0.279 -20.530 2.964 1.00 0.00 C ATOM 335 CD ARG A 22 -0.482 -21.667 1.978 1.00 0.00 C ATOM 336 NE ARG A 22 -1.111 -21.214 0.740 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.190 -21.956 -0.359 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.682 -23.181 -0.375 1.00 0.00 N ATOM 339 NH2 ARG A 22 -1.777 -21.472 -1.447 1.00 0.00 N ATOM 0 H ARG A 22 -1.686 -17.832 4.920 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.824 -18.157 2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.803 -19.912 4.327 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.390 -20.303 2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.442 -19.821 2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.144 -20.921 3.889 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.481 -22.124 1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.100 -22.439 2.437 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.512 -20.276 0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.229 -23.556 0.458 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.744 -23.748 -1.221 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.168 -20.530 -1.439 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.837 -22.042 -2.291 1.00 0.00 H new ATOM 353 N ASN A 23 -3.679 -17.195 3.184 1.00 0.00 N ATOM 354 CA ASN A 23 -5.005 -16.729 2.796 1.00 0.00 C ATOM 355 C ASN A 23 -5.011 -15.220 2.587 1.00 0.00 C ATOM 356 O ASN A 23 -5.580 -14.475 3.386 1.00 0.00 O ATOM 357 CB ASN A 23 -6.036 -17.116 3.857 1.00 0.00 C ATOM 358 CG ASN A 23 -7.458 -16.823 3.415 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.690 -15.971 2.558 1.00 0.00 O ATOM 360 ND2 ASN A 23 -8.416 -17.530 4.000 1.00 0.00 N ATOM 0 H ASN A 23 -3.395 -16.923 4.125 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.270 -17.208 1.853 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.940 -18.178 4.083 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.826 -16.574 4.779 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.391 -17.377 3.744 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.177 -18.226 4.706 1.00 0.00 H new ATOM 367 N CYS A 24 -4.374 -14.774 1.510 1.00 0.00 N ATOM 368 CA CYS A 24 -4.305 -13.351 1.198 1.00 0.00 C ATOM 369 C CYS A 24 -4.389 -13.117 -0.307 1.00 0.00 C ATOM 370 O CYS A 24 -3.371 -13.070 -0.994 1.00 0.00 O ATOM 371 CB CYS A 24 -3.012 -12.749 1.749 1.00 0.00 C ATOM 372 SG CYS A 24 -3.212 -11.095 2.483 1.00 0.00 S ATOM 0 H CYS A 24 -3.898 -15.377 0.839 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.156 -12.860 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.604 -13.422 2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.280 -12.691 0.944 1.00 0.00 H new ATOM 377 N LYS A 25 -5.611 -12.967 -0.810 1.00 0.00 N ATOM 378 CA LYS A 25 -5.822 -12.731 -2.234 1.00 0.00 C ATOM 379 C LYS A 25 -5.035 -11.511 -2.696 1.00 0.00 C ATOM 380 O LYS A 25 -5.360 -10.378 -2.340 1.00 0.00 O ATOM 381 CB LYS A 25 -7.312 -12.536 -2.526 1.00 0.00 C ATOM 382 CG LYS A 25 -8.112 -13.828 -2.499 1.00 0.00 C ATOM 383 CD LYS A 25 -8.122 -14.448 -1.113 1.00 0.00 C ATOM 384 CE LYS A 25 -9.373 -15.285 -0.885 1.00 0.00 C ATOM 385 NZ LYS A 25 -9.790 -16.006 -2.120 1.00 0.00 N ATOM 0 H LYS A 25 -6.466 -13.004 -0.255 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.467 -13.603 -2.783 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.730 -11.845 -1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.424 -12.070 -3.505 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.135 -13.630 -2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.687 -14.535 -3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.237 -15.072 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.067 -13.661 -0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.188 -16.006 -0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.185 -14.640 -0.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.367 -16.832 -1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.349 -15.368 -2.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.946 -16.322 -2.639 1.00 0.00 H new ATOM 399 N PRO A 26 -3.983 -11.734 -3.496 1.00 0.00 N ATOM 400 CA PRO A 26 -3.133 -10.662 -4.012 1.00 0.00 C ATOM 401 C PRO A 26 -3.932 -9.437 -4.445 1.00 0.00 C ATOM 402 O PRO A 26 -4.420 -9.369 -5.573 1.00 0.00 O ATOM 403 CB PRO A 26 -2.458 -11.316 -5.212 1.00 0.00 C ATOM 404 CG PRO A 26 -2.350 -12.756 -4.841 1.00 0.00 C ATOM 405 CD PRO A 26 -3.536 -13.062 -3.960 1.00 0.00 C ATOM 0 HA PRO A 26 -2.439 -10.286 -3.260 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -3.047 -11.183 -6.120 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.477 -10.880 -5.402 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.354 -13.387 -5.730 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.415 -12.952 -4.315 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.322 -13.578 -4.512 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.258 -13.705 -3.125 1.00 0.00 H new ATOM 413 N MET A 27 -4.056 -8.469 -3.543 1.00 0.00 N ATOM 414 CA MET A 27 -4.791 -7.243 -3.835 1.00 0.00 C ATOM 415 C MET A 27 -3.834 -6.070 -4.027 1.00 0.00 C ATOM 416 O MET A 27 -3.608 -5.284 -3.108 1.00 0.00 O ATOM 417 CB MET A 27 -5.779 -6.934 -2.709 1.00 0.00 C ATOM 418 CG MET A 27 -6.709 -5.772 -3.016 1.00 0.00 C ATOM 419 SD MET A 27 -7.008 -5.572 -4.784 1.00 0.00 S ATOM 420 CE MET A 27 -8.696 -6.153 -4.912 1.00 0.00 C ATOM 0 H MET A 27 -3.658 -8.509 -2.605 1.00 0.00 H new ATOM 0 HA MET A 27 -5.345 -7.392 -4.762 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.377 -7.823 -2.507 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.222 -6.712 -1.799 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.660 -5.927 -2.506 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.280 -4.853 -2.617 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.202 -5.624 -5.720 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.698 -7.223 -5.121 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.217 -5.966 -3.973 1.00 0.00 H new ATOM 430 N ALA A 28 -3.273 -5.960 -5.227 1.00 0.00 N ATOM 431 CA ALA A 28 -2.340 -4.886 -5.540 1.00 0.00 C ATOM 432 C ALA A 28 -2.976 -3.522 -5.300 1.00 0.00 C ATOM 433 O ALA A 28 -4.054 -3.423 -4.716 1.00 0.00 O ATOM 434 CB ALA A 28 -1.867 -5.000 -6.981 1.00 0.00 C ATOM 0 H ALA A 28 -3.449 -6.603 -5.999 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.480 -4.981 -4.878 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.170 -4.191 -7.200 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.367 -5.958 -7.125 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.724 -4.933 -7.652 1.00 0.00 H new ATOM 440 N TRP A 29 -2.305 -2.476 -5.764 1.00 0.00 N ATOM 441 CA TRP A 29 -2.800 -1.120 -5.612 1.00 0.00 C ATOM 442 C TRP A 29 -3.428 -0.914 -4.240 1.00 0.00 C ATOM 443 O TRP A 29 -4.649 -0.841 -4.106 1.00 0.00 O ATOM 444 CB TRP A 29 -3.804 -0.819 -6.715 1.00 0.00 C ATOM 445 CG TRP A 29 -3.347 -1.277 -8.063 1.00 0.00 C ATOM 446 CD1 TRP A 29 -3.991 -2.135 -8.906 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.131 -0.904 -8.720 1.00 0.00 C ATOM 448 NE1 TRP A 29 -3.251 -2.314 -10.052 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.104 -1.568 -9.959 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.065 -0.070 -8.378 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.051 -1.422 -10.858 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.019 0.075 -9.271 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.019 -0.599 -10.498 1.00 0.00 C ATOM 0 H TRP A 29 -1.411 -2.545 -6.251 1.00 0.00 H new ATOM 0 HA TRP A 29 -1.960 -0.430 -5.694 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.752 -1.300 -6.476 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -3.990 0.255 -6.746 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -4.942 -2.605 -8.703 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -3.513 -2.905 -10.841 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.057 0.453 -7.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.049 -1.940 -11.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.811 0.718 -9.018 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.813 -0.467 -11.174 1.00 0.00 H new ATOM 464 N THR A 30 -2.578 -0.817 -3.224 1.00 0.00 N ATOM 465 CA THR A 30 -3.035 -0.616 -1.855 1.00 0.00 C ATOM 466 C THR A 30 -1.929 -0.957 -0.861 1.00 0.00 C ATOM 467 O THR A 30 -1.105 -1.836 -1.113 1.00 0.00 O ATOM 468 CB THR A 30 -4.270 -1.471 -1.576 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.359 -1.790 -0.200 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.284 -2.769 -2.352 1.00 0.00 C ATOM 0 H THR A 30 -1.565 -0.875 -3.324 1.00 0.00 H new ATOM 0 HA THR A 30 -3.298 0.435 -1.735 1.00 0.00 H new ATOM 0 HB THR A 30 -5.119 -0.867 -1.895 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.659 -2.717 -0.098 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.187 -3.329 -2.108 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.267 -2.554 -3.421 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.408 -3.361 -2.087 1.00 0.00 H new ATOM 478 N TYR A 31 -1.918 -0.258 0.268 1.00 0.00 N ATOM 479 CA TYR A 31 -0.913 -0.489 1.299 1.00 0.00 C ATOM 480 C TYR A 31 -1.553 -0.553 2.682 1.00 0.00 C ATOM 481 O TYR A 31 -2.619 0.019 2.912 1.00 0.00 O ATOM 482 CB TYR A 31 0.144 0.617 1.268 1.00 0.00 C ATOM 483 CG TYR A 31 -0.252 1.855 2.039 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.420 2.544 1.735 1.00 0.00 C ATOM 485 CD2 TYR A 31 0.542 2.335 3.074 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.785 3.676 2.437 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.184 3.467 3.783 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.980 4.133 3.461 1.00 0.00 C ATOM 489 OH TYR A 31 -1.340 5.260 4.163 1.00 0.00 O ATOM 0 H TYR A 31 -2.593 0.473 0.493 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.436 -1.447 1.094 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.077 0.228 1.676 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.340 0.892 0.232 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.053 2.188 0.936 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.454 1.815 3.329 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.695 4.201 2.186 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.812 3.827 4.584 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.667 5.446 4.850 1.00 0.00 H new ATOM 499 N CYS A 32 -0.895 -1.253 3.600 1.00 0.00 N ATOM 500 CA CYS A 32 -1.400 -1.393 4.960 1.00 0.00 C ATOM 501 C CYS A 32 -0.539 -0.601 5.941 1.00 0.00 C ATOM 502 O CYS A 32 0.216 0.286 5.543 1.00 0.00 O ATOM 503 CB CYS A 32 -1.431 -2.867 5.368 1.00 0.00 C ATOM 504 SG CYS A 32 -2.984 -3.384 6.168 1.00 0.00 S ATOM 0 H CYS A 32 -0.011 -1.732 3.427 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.415 -0.996 4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.269 -3.482 4.483 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.602 -3.062 6.048 1.00 0.00 H new ATOM 509 N GLU A 33 -0.657 -0.926 7.223 1.00 0.00 N ATOM 510 CA GLU A 33 0.110 -0.245 8.259 1.00 0.00 C ATOM 511 C GLU A 33 1.399 -1.002 8.571 1.00 0.00 C ATOM 512 O GLU A 33 2.421 -0.401 8.894 1.00 0.00 O ATOM 513 CB GLU A 33 -0.726 -0.095 9.529 1.00 0.00 C ATOM 514 CG GLU A 33 -1.144 1.339 9.818 1.00 0.00 C ATOM 515 CD GLU A 33 -2.612 1.585 9.533 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.460 1.004 10.242 1.00 0.00 O ATOM 517 OE2 GLU A 33 -2.914 2.361 8.601 1.00 0.00 O ATOM 0 H GLU A 33 -1.277 -1.658 7.570 1.00 0.00 H new ATOM 0 HA GLU A 33 0.372 0.745 7.887 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.619 -0.714 9.441 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.156 -0.476 10.376 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.936 1.571 10.863 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.541 2.018 9.215 1.00 0.00 H new ATOM 524 N ASN A 34 1.339 -2.326 8.472 1.00 0.00 N ATOM 525 CA ASN A 34 2.498 -3.166 8.745 1.00 0.00 C ATOM 526 C ASN A 34 3.304 -3.416 7.473 1.00 0.00 C ATOM 527 O ASN A 34 2.777 -3.920 6.482 1.00 0.00 O ATOM 528 CB ASN A 34 2.054 -4.498 9.352 1.00 0.00 C ATOM 529 CG ASN A 34 2.950 -4.943 10.490 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.164 -4.734 10.461 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.356 -5.559 11.505 1.00 0.00 N ATOM 0 H ASN A 34 0.499 -2.840 8.205 1.00 0.00 H new ATOM 0 HA ASN A 34 3.135 -2.643 9.458 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.030 -4.405 9.715 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.049 -5.264 8.576 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.908 -5.879 12.301 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.348 -5.712 11.489 1.00 0.00 H new ATOM 538 N ARG A 35 4.585 -3.063 7.512 1.00 0.00 N ATOM 539 CA ARG A 35 5.465 -3.252 6.365 1.00 0.00 C ATOM 540 C ARG A 35 5.854 -4.719 6.217 1.00 0.00 C ATOM 541 O ARG A 35 6.810 -5.053 5.517 1.00 0.00 O ATOM 542 CB ARG A 35 6.720 -2.392 6.515 1.00 0.00 C ATOM 543 CG ARG A 35 6.873 -1.347 5.422 1.00 0.00 C ATOM 544 CD ARG A 35 7.285 -1.978 4.102 1.00 0.00 C ATOM 545 NE ARG A 35 6.229 -1.884 3.097 1.00 0.00 N ATOM 546 CZ ARG A 35 5.777 -0.735 2.608 1.00 0.00 C ATOM 547 NH1 ARG A 35 6.288 0.414 3.030 1.00 0.00 N ATOM 548 NH2 ARG A 35 4.814 -0.732 1.698 1.00 0.00 N ATOM 0 H ARG A 35 5.036 -2.645 8.325 1.00 0.00 H new ATOM 0 HA ARG A 35 4.927 -2.945 5.468 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.695 -1.892 7.483 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.597 -3.039 6.513 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.931 -0.813 5.293 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.618 -0.611 5.723 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.184 -1.486 3.730 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.539 -3.026 4.265 1.00 0.00 H new ATOM 0 HE ARG A 35 5.815 -2.750 2.751 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.029 0.416 3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.940 1.296 2.654 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.418 -1.614 1.372 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.469 0.152 1.324 1.00 0.00 H new ATOM 562 N ASN A 36 5.103 -5.589 6.882 1.00 0.00 N ATOM 563 CA ASN A 36 5.361 -7.023 6.831 1.00 0.00 C ATOM 564 C ASN A 36 4.071 -7.789 6.564 1.00 0.00 C ATOM 565 O ASN A 36 4.073 -9.018 6.468 1.00 0.00 O ATOM 566 CB ASN A 36 5.984 -7.491 8.146 1.00 0.00 C ATOM 567 CG ASN A 36 6.788 -8.767 7.986 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.218 -9.371 8.969 1.00 0.00 O ATOM 569 ND2 ASN A 36 6.993 -9.185 6.742 1.00 0.00 N ATOM 0 H ASN A 36 4.308 -5.325 7.464 1.00 0.00 H new ATOM 0 HA ASN A 36 6.058 -7.221 6.016 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.630 -6.705 8.538 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.195 -7.652 8.881 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.525 -10.038 6.572 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.618 -8.653 5.957 1.00 0.00 H new ATOM 576 N GLN A 37 2.972 -7.053 6.450 1.00 0.00 N ATOM 577 CA GLN A 37 1.670 -7.654 6.197 1.00 0.00 C ATOM 578 C GLN A 37 1.227 -7.416 4.755 1.00 0.00 C ATOM 579 O GLN A 37 1.584 -6.408 4.146 1.00 0.00 O ATOM 580 CB GLN A 37 0.632 -7.079 7.163 1.00 0.00 C ATOM 581 CG GLN A 37 -0.253 -8.131 7.807 1.00 0.00 C ATOM 582 CD GLN A 37 -1.030 -7.592 8.992 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.289 -6.393 9.085 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.406 -8.480 9.906 1.00 0.00 N ATOM 0 H GLN A 37 2.958 -6.036 6.529 1.00 0.00 H new ATOM 0 HA GLN A 37 1.755 -8.729 6.355 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.147 -6.522 7.946 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.004 -6.368 6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.951 -8.517 7.065 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.363 -8.970 8.132 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.169 -9.465 9.788 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.932 -8.177 10.726 1.00 0.00 H new ATOM 593 N LYS A 38 0.453 -8.351 4.217 1.00 0.00 N ATOM 594 CA LYS A 38 -0.037 -8.248 2.850 1.00 0.00 C ATOM 595 C LYS A 38 -1.506 -7.837 2.823 1.00 0.00 C ATOM 596 O LYS A 38 -2.234 -8.034 3.797 1.00 0.00 O ATOM 597 CB LYS A 38 0.145 -9.582 2.127 1.00 0.00 C ATOM 598 CG LYS A 38 1.249 -10.446 2.714 1.00 0.00 C ATOM 599 CD LYS A 38 0.691 -11.704 3.357 1.00 0.00 C ATOM 600 CE LYS A 38 0.567 -12.837 2.349 1.00 0.00 C ATOM 601 NZ LYS A 38 -0.548 -13.763 2.688 1.00 0.00 N ATOM 0 H LYS A 38 0.151 -9.192 4.710 1.00 0.00 H new ATOM 0 HA LYS A 38 0.542 -7.479 2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.794 -10.135 2.160 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.365 -9.390 1.077 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.954 -10.720 1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.805 -9.873 3.456 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.340 -12.014 4.176 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.287 -11.490 3.788 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.404 -12.422 1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.503 -13.394 2.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.074 -14.004 1.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.162 -14.631 3.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.188 -13.302 3.366 1.00 0.00 H new ATOM 615 N CYS A 39 -1.937 -7.268 1.701 1.00 0.00 N ATOM 616 CA CYS A 39 -3.322 -6.832 1.547 1.00 0.00 C ATOM 617 C CYS A 39 -4.052 -7.704 0.535 1.00 0.00 C ATOM 618 O CYS A 39 -3.826 -7.604 -0.672 1.00 0.00 O ATOM 619 CB CYS A 39 -3.375 -5.369 1.115 1.00 0.00 C ATOM 620 SG CYS A 39 -5.056 -4.752 0.774 1.00 0.00 S ATOM 0 H CYS A 39 -1.348 -7.098 0.886 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.819 -6.932 2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.926 -4.755 1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.765 -5.244 0.220 1.00 0.00 H new ATOM 625 N CYS A 40 -4.929 -8.561 1.040 1.00 0.00 N ATOM 626 CA CYS A 40 -5.697 -9.462 0.201 1.00 0.00 C ATOM 627 C CYS A 40 -7.108 -8.930 -0.026 1.00 0.00 C ATOM 628 O CYS A 40 -7.551 -8.004 0.653 1.00 0.00 O ATOM 629 CB CYS A 40 -5.760 -10.837 0.857 1.00 0.00 C ATOM 630 SG CYS A 40 -5.225 -10.856 2.598 1.00 0.00 S ATOM 0 H CYS A 40 -5.125 -8.649 2.037 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.204 -9.539 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.783 -11.209 0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.137 -11.528 0.289 1.00 0.00 H new ATOM 635 N GLU A 41 -7.810 -9.524 -0.985 1.00 0.00 N ATOM 636 CA GLU A 41 -9.175 -9.112 -1.299 1.00 0.00 C ATOM 637 C GLU A 41 -10.020 -9.021 -0.033 1.00 0.00 C ATOM 638 O GLU A 41 -10.459 -7.938 0.357 1.00 0.00 O ATOM 639 CB GLU A 41 -9.812 -10.093 -2.282 1.00 0.00 C ATOM 640 CG GLU A 41 -10.409 -9.423 -3.510 1.00 0.00 C ATOM 641 CD GLU A 41 -11.890 -9.139 -3.356 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.468 -9.546 -2.326 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.473 -8.512 -4.266 1.00 0.00 O ATOM 0 H GLU A 41 -7.458 -10.291 -1.558 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.134 -8.124 -1.758 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.060 -10.814 -2.602 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.593 -10.653 -1.768 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.882 -8.489 -3.702 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.254 -10.062 -4.380 1.00 0.00 H new ATOM 650 N TYR A 42 -10.244 -10.166 0.606 1.00 0.00 N ATOM 651 CA TYR A 42 -11.037 -10.216 1.830 1.00 0.00 C ATOM 652 C TYR A 42 -10.408 -11.159 2.848 1.00 0.00 C ATOM 653 O TYR A 42 -10.981 -11.313 3.946 1.00 0.00 O ATOM 654 CB TYR A 42 -12.467 -10.665 1.518 1.00 0.00 C ATOM 655 CG TYR A 42 -13.093 -11.497 2.616 1.00 0.00 C ATOM 656 CD1 TYR A 42 -12.881 -12.869 2.682 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.897 -10.910 3.586 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.453 -13.632 3.682 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.470 -11.667 4.590 1.00 0.00 C ATOM 660 CZ TYR A 42 -14.246 -13.026 4.635 1.00 0.00 C ATOM 661 OH TYR A 42 -14.817 -13.781 5.633 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.344 -11.737 2.539 1.00 0.00 O ATOM 0 H TYR A 42 -9.888 -11.070 0.297 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.062 -9.214 2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -13.085 -9.785 1.343 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.464 -11.242 0.593 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.259 -13.347 1.939 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.077 -9.846 3.555 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.280 -14.698 3.718 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.091 -11.195 5.337 1.00 0.00 H new ATOM 0 HH TYR A 42 -15.344 -13.201 6.221 1.00 0.00 H new TER 672 TYR A 42