USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=9 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 19 LYS NZ :NH3+ -144:sc= -3.4 (180deg=-2.17!) USER MOD Set 1.2: A 36 ASN : amide:sc= -5.53! K(o=-8.9!,f=-1.9) USER MOD Single : A 1 ILE N :NH3+ 167:sc= -0.0642 (180deg=-0.292) 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 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.831 X(o=-0.83,f=-0.63) USER MOD Single : A 13 SER OG : rot -60:sc= 0.328 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 177:sc= -1.22 (180deg=-1.24) USER MOD Single : A 30 THR OG1 : rot -122:sc= -4.52! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -6.41! K(o=-6.4!,f=-0.85) USER MOD Single : A 37 GLN : amide:sc= -0.0127 K(o=-0.013,f=-1) 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 2.055 4.980 -10.019 1.00 0.00 N ATOM 2 CA ILE A 1 2.877 6.078 -10.587 1.00 0.00 C ATOM 3 C ILE A 1 4.334 5.950 -10.161 1.00 0.00 C ATOM 4 O ILE A 1 4.897 6.862 -9.557 1.00 0.00 O ATOM 5 CB ILE A 1 2.350 7.455 -10.144 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.170 8.573 -10.790 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.386 7.574 -8.627 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.628 9.019 -12.131 1.00 0.00 C ATOM 0 H1 ILE A 1 1.046 5.205 -10.136 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.271 4.092 -10.516 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.271 4.872 -9.007 1.00 0.00 H new ATOM 0 HA ILE A 1 2.808 5.997 -11.672 1.00 0.00 H new ATOM 0 HB ILE A 1 1.315 7.553 -10.473 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.199 9.429 -10.115 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.198 8.233 -10.917 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.010 8.553 -8.330 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.762 6.797 -8.186 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.412 7.457 -8.277 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.257 9.814 -12.532 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.625 8.175 -12.821 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.611 9.390 -12.007 1.00 0.00 H new ATOM 22 N MET A 2 4.937 4.812 -10.483 1.00 0.00 N ATOM 23 CA MET A 2 6.330 4.562 -10.132 1.00 0.00 C ATOM 24 C MET A 2 6.749 5.409 -8.937 1.00 0.00 C ATOM 25 O MET A 2 7.749 6.126 -8.991 1.00 0.00 O ATOM 26 CB MET A 2 7.239 4.861 -11.328 1.00 0.00 C ATOM 27 CG MET A 2 6.665 4.410 -12.659 1.00 0.00 C ATOM 28 SD MET A 2 7.886 4.432 -13.984 1.00 0.00 S ATOM 29 CE MET A 2 6.843 4.165 -15.417 1.00 0.00 C ATOM 0 H MET A 2 4.484 4.049 -10.986 1.00 0.00 H new ATOM 0 HA MET A 2 6.429 3.511 -9.862 1.00 0.00 H new ATOM 0 HB2 MET A 2 7.429 5.933 -11.369 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.201 4.372 -11.173 1.00 0.00 H new ATOM 0 HG2 MET A 2 6.265 3.401 -12.555 1.00 0.00 H new ATOM 0 HG3 MET A 2 5.830 5.057 -12.928 1.00 0.00 H new ATOM 0 HE1 MET A 2 7.457 4.153 -16.317 1.00 0.00 H new ATOM 0 HE2 MET A 2 6.326 3.210 -15.318 1.00 0.00 H new ATOM 0 HE3 MET A 2 6.110 4.969 -15.488 1.00 0.00 H new ATOM 39 N PHE A 3 5.977 5.327 -7.859 1.00 0.00 N ATOM 40 CA PHE A 3 6.268 6.092 -6.651 1.00 0.00 C ATOM 41 C PHE A 3 5.885 5.311 -5.397 1.00 0.00 C ATOM 42 O PHE A 3 6.271 5.674 -4.288 1.00 0.00 O ATOM 43 CB PHE A 3 5.522 7.426 -6.680 1.00 0.00 C ATOM 44 CG PHE A 3 6.428 8.624 -6.675 1.00 0.00 C ATOM 45 CD1 PHE A 3 7.795 8.474 -6.506 1.00 0.00 C ATOM 46 CD2 PHE A 3 5.912 9.899 -6.841 1.00 0.00 C ATOM 47 CE1 PHE A 3 8.632 9.573 -6.502 1.00 0.00 C ATOM 48 CE2 PHE A 3 6.744 11.003 -6.837 1.00 0.00 C ATOM 49 CZ PHE A 3 8.106 10.840 -6.668 1.00 0.00 C ATOM 0 H PHE A 3 5.146 4.739 -7.796 1.00 0.00 H new ATOM 0 HA PHE A 3 7.341 6.279 -6.622 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.893 7.461 -7.569 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.858 7.480 -5.817 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.211 7.486 -6.376 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.849 10.032 -6.975 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.696 9.442 -6.369 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.330 11.992 -6.966 1.00 0.00 H new ATOM 0 HZ PHE A 3 8.758 11.701 -6.666 1.00 0.00 H new ATOM 59 N PHE A 4 5.119 4.240 -5.582 1.00 0.00 N ATOM 60 CA PHE A 4 4.684 3.415 -4.460 1.00 0.00 C ATOM 61 C PHE A 4 3.611 4.132 -3.649 1.00 0.00 C ATOM 62 O PHE A 4 3.698 4.222 -2.424 1.00 0.00 O ATOM 63 CB PHE A 4 5.873 3.074 -3.559 1.00 0.00 C ATOM 64 CG PHE A 4 6.723 1.949 -4.080 1.00 0.00 C ATOM 65 CD1 PHE A 4 7.001 1.840 -5.433 1.00 0.00 C ATOM 66 CD2 PHE A 4 7.248 1.001 -3.213 1.00 0.00 C ATOM 67 CE1 PHE A 4 7.783 0.807 -5.912 1.00 0.00 C ATOM 68 CE2 PHE A 4 8.031 -0.032 -3.688 1.00 0.00 C ATOM 69 CZ PHE A 4 8.300 -0.129 -5.039 1.00 0.00 C ATOM 0 H PHE A 4 4.788 3.924 -6.494 1.00 0.00 H new ATOM 0 HA PHE A 4 4.263 2.492 -4.859 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.494 3.962 -3.440 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.503 2.809 -2.569 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.602 2.571 -6.121 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.042 1.072 -2.155 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.990 0.732 -6.969 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.433 -0.764 -3.003 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.914 -0.936 -5.412 1.00 0.00 H new ATOM 79 N GLU A 5 2.599 4.649 -4.341 1.00 0.00 N ATOM 80 CA GLU A 5 1.512 5.368 -3.686 1.00 0.00 C ATOM 81 C GLU A 5 0.257 4.505 -3.593 1.00 0.00 C ATOM 82 O GLU A 5 -0.846 4.962 -3.895 1.00 0.00 O ATOM 83 CB GLU A 5 1.202 6.659 -4.443 1.00 0.00 C ATOM 84 CG GLU A 5 0.115 7.498 -3.792 1.00 0.00 C ATOM 85 CD GLU A 5 -0.049 8.852 -4.453 1.00 0.00 C ATOM 86 OE1 GLU A 5 0.192 8.949 -5.675 1.00 0.00 O ATOM 87 OE2 GLU A 5 -0.419 9.817 -3.750 1.00 0.00 O ATOM 0 H GLU A 5 2.510 4.583 -5.355 1.00 0.00 H new ATOM 0 HA GLU A 5 1.833 5.613 -2.674 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.112 7.254 -4.519 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.898 6.410 -5.460 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.831 6.959 -3.837 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.352 7.639 -2.737 1.00 0.00 H new ATOM 94 N MET A 6 0.430 3.256 -3.173 1.00 0.00 N ATOM 95 CA MET A 6 -0.693 2.335 -3.039 1.00 0.00 C ATOM 96 C MET A 6 -1.841 2.988 -2.276 1.00 0.00 C ATOM 97 O MET A 6 -1.796 4.181 -1.970 1.00 0.00 O ATOM 98 CB MET A 6 -0.250 1.058 -2.323 1.00 0.00 C ATOM 99 CG MET A 6 0.172 -0.052 -3.271 1.00 0.00 C ATOM 100 SD MET A 6 1.033 -1.396 -2.431 1.00 0.00 S ATOM 101 CE MET A 6 1.828 -2.206 -3.817 1.00 0.00 C ATOM 0 H MET A 6 1.335 2.859 -2.920 1.00 0.00 H new ATOM 0 HA MET A 6 -1.043 2.079 -4.039 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.581 1.293 -1.658 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.067 0.700 -1.697 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.710 -0.449 -3.774 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.820 0.362 -4.043 1.00 0.00 H new ATOM 0 HE1 MET A 6 2.401 -3.061 -3.459 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.070 -2.547 -4.522 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.497 -1.503 -4.314 1.00 0.00 H new ATOM 111 N GLN A 7 -2.872 2.203 -1.975 1.00 0.00 N ATOM 112 CA GLN A 7 -4.031 2.710 -1.249 1.00 0.00 C ATOM 113 C GLN A 7 -4.340 1.840 -0.037 1.00 0.00 C ATOM 114 O GLN A 7 -4.492 0.624 -0.153 1.00 0.00 O ATOM 115 CB GLN A 7 -5.249 2.769 -2.174 1.00 0.00 C ATOM 116 CG GLN A 7 -5.285 4.007 -3.054 1.00 0.00 C ATOM 117 CD GLN A 7 -5.704 3.699 -4.479 1.00 0.00 C ATOM 118 OE1 GLN A 7 -4.979 3.992 -5.430 1.00 0.00 O ATOM 119 NE2 GLN A 7 -6.883 3.105 -4.634 1.00 0.00 N ATOM 0 H GLN A 7 -2.928 1.215 -2.222 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.798 3.716 -0.899 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.257 1.882 -2.808 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.156 2.736 -1.570 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.976 4.733 -2.625 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.299 4.471 -3.062 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.452 2.880 -3.818 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.219 2.874 -5.569 1.00 0.00 H new ATOM 128 N ALA A 8 -4.429 2.468 1.128 1.00 0.00 N ATOM 129 CA ALA A 8 -4.718 1.752 2.365 1.00 0.00 C ATOM 130 C ALA A 8 -5.644 0.568 2.113 1.00 0.00 C ATOM 131 O ALA A 8 -6.787 0.741 1.690 1.00 0.00 O ATOM 132 CB ALA A 8 -5.333 2.693 3.389 1.00 0.00 C ATOM 0 H ALA A 8 -4.305 3.474 1.243 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.777 1.367 2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.543 2.144 4.307 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.637 3.504 3.602 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.261 3.106 2.993 1.00 0.00 H new ATOM 138 N CYS A 9 -5.148 -0.635 2.383 1.00 0.00 N ATOM 139 CA CYS A 9 -5.937 -1.845 2.190 1.00 0.00 C ATOM 140 C CYS A 9 -7.403 -1.581 2.510 1.00 0.00 C ATOM 141 O CYS A 9 -8.300 -2.214 1.952 1.00 0.00 O ATOM 142 CB CYS A 9 -5.406 -2.971 3.076 1.00 0.00 C ATOM 143 SG CYS A 9 -6.002 -4.630 2.616 1.00 0.00 S ATOM 0 H CYS A 9 -4.205 -0.797 2.736 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.854 -2.147 1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.317 -2.965 3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.689 -2.769 4.109 1.00 0.00 H new ATOM 148 N TRP A 10 -7.634 -0.637 3.413 1.00 0.00 N ATOM 149 CA TRP A 10 -8.984 -0.273 3.819 1.00 0.00 C ATOM 150 C TRP A 10 -9.651 0.594 2.756 1.00 0.00 C ATOM 151 O TRP A 10 -10.740 0.281 2.274 1.00 0.00 O ATOM 152 CB TRP A 10 -8.943 0.480 5.147 1.00 0.00 C ATOM 153 CG TRP A 10 -7.553 0.814 5.588 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.587 -0.050 6.010 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.980 2.116 5.643 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.442 0.643 6.328 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.662 1.979 6.108 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.462 3.386 5.342 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.815 3.074 6.280 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.628 4.474 5.510 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.315 4.312 5.975 1.00 0.00 C ATOM 0 H TRP A 10 -6.898 -0.107 3.880 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.566 -1.187 3.939 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.520 1.400 5.054 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.427 -0.123 5.915 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.703 -1.121 6.084 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.574 0.232 6.670 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.472 3.519 4.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.804 2.950 6.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.992 5.464 5.280 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.685 5.181 6.095 1.00 0.00 H new ATOM 172 N SER A 11 -8.987 1.689 2.396 1.00 0.00 N ATOM 173 CA SER A 11 -9.508 2.610 1.392 1.00 0.00 C ATOM 174 C SER A 11 -10.123 1.849 0.221 1.00 0.00 C ATOM 175 O SER A 11 -10.923 2.399 -0.536 1.00 0.00 O ATOM 176 CB SER A 11 -8.395 3.530 0.889 1.00 0.00 C ATOM 177 OG SER A 11 -8.927 4.736 0.369 1.00 0.00 O ATOM 0 H SER A 11 -8.084 1.960 2.786 1.00 0.00 H new ATOM 0 HA SER A 11 -10.287 3.214 1.858 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.707 3.754 1.705 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.819 3.020 0.117 1.00 0.00 H new ATOM 0 HG SER A 11 -8.196 5.308 0.055 1.00 0.00 H new ATOM 183 N HIS A 12 -9.742 0.584 0.077 1.00 0.00 N ATOM 184 CA HIS A 12 -10.256 -0.250 -1.005 1.00 0.00 C ATOM 185 C HIS A 12 -11.272 -1.258 -0.481 1.00 0.00 C ATOM 186 O HIS A 12 -12.105 -1.763 -1.234 1.00 0.00 O ATOM 187 CB HIS A 12 -9.108 -0.979 -1.703 1.00 0.00 C ATOM 188 CG HIS A 12 -8.816 -0.460 -3.077 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.795 0.018 -3.923 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.648 -0.343 -3.752 1.00 0.00 C ATOM 191 CE1 HIS A 12 -9.243 0.406 -5.059 1.00 0.00 C ATOM 192 NE2 HIS A 12 -7.941 0.197 -4.981 1.00 0.00 N ATOM 0 H HIS A 12 -9.080 0.114 0.695 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.756 0.399 -1.724 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.209 -0.893 -1.092 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.349 -2.040 -1.768 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.669 -0.622 -3.392 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.767 0.823 -5.907 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.263 0.403 -5.714 1.00 0.00 H new ATOM 201 N SER A 13 -11.199 -1.551 0.813 1.00 0.00 N ATOM 202 CA SER A 13 -12.112 -2.501 1.436 1.00 0.00 C ATOM 203 C SER A 13 -11.596 -3.929 1.291 1.00 0.00 C ATOM 204 O SER A 13 -12.213 -4.758 0.621 1.00 0.00 O ATOM 205 CB SER A 13 -13.503 -2.386 0.811 1.00 0.00 C ATOM 206 OG SER A 13 -14.404 -3.311 1.396 1.00 0.00 O ATOM 0 H SER A 13 -10.516 -1.143 1.451 1.00 0.00 H new ATOM 0 HA SER A 13 -12.175 -2.262 2.498 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.881 -1.372 0.943 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.439 -2.565 -0.262 1.00 0.00 H new ATOM 0 HG SER A 13 -14.074 -4.223 1.255 1.00 0.00 H new ATOM 212 N GLY A 14 -10.460 -4.209 1.922 1.00 0.00 N ATOM 213 CA GLY A 14 -9.881 -5.538 1.850 1.00 0.00 C ATOM 214 C GLY A 14 -9.422 -6.045 3.202 1.00 0.00 C ATOM 215 O GLY A 14 -10.020 -5.724 4.231 1.00 0.00 O ATOM 0 H GLY A 14 -9.931 -3.540 2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.616 -6.229 1.437 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.034 -5.525 1.164 1.00 0.00 H new ATOM 219 N VAL A 15 -8.357 -6.838 3.203 1.00 0.00 N ATOM 220 CA VAL A 15 -7.818 -7.393 4.439 1.00 0.00 C ATOM 221 C VAL A 15 -6.292 -7.369 4.429 1.00 0.00 C ATOM 222 O VAL A 15 -5.673 -7.138 3.391 1.00 0.00 O ATOM 223 CB VAL A 15 -8.297 -8.839 4.660 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.634 -9.443 5.890 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.813 -8.886 4.790 1.00 0.00 C ATOM 0 H VAL A 15 -7.849 -7.111 2.362 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.184 -6.770 5.255 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.009 -9.432 3.792 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.986 -10.465 6.028 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.552 -9.447 5.755 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.888 -8.850 6.768 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.133 -9.916 4.946 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.124 -8.277 5.639 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.269 -8.498 3.879 1.00 0.00 H new ATOM 235 N CYS A 16 -5.691 -7.611 5.590 1.00 0.00 N ATOM 236 CA CYS A 16 -4.238 -7.617 5.710 1.00 0.00 C ATOM 237 C CYS A 16 -3.769 -8.764 6.599 1.00 0.00 C ATOM 238 O CYS A 16 -4.076 -8.804 7.791 1.00 0.00 O ATOM 239 CB CYS A 16 -3.746 -6.283 6.274 1.00 0.00 C ATOM 240 SG CYS A 16 -4.351 -4.825 5.362 1.00 0.00 S ATOM 0 H CYS A 16 -6.187 -7.805 6.460 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.817 -7.759 4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.058 -6.203 7.315 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.656 -6.277 6.267 1.00 0.00 H new ATOM 245 N ARG A 17 -3.024 -9.693 6.012 1.00 0.00 N ATOM 246 CA ARG A 17 -2.511 -10.843 6.749 1.00 0.00 C ATOM 247 C ARG A 17 -0.988 -10.883 6.698 1.00 0.00 C ATOM 248 O ARG A 17 -0.378 -10.460 5.717 1.00 0.00 O ATOM 249 CB ARG A 17 -3.089 -12.140 6.181 1.00 0.00 C ATOM 250 CG ARG A 17 -3.878 -11.943 4.897 1.00 0.00 C ATOM 251 CD ARG A 17 -5.229 -12.639 4.961 1.00 0.00 C ATOM 252 NE ARG A 17 -5.456 -13.271 6.257 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.478 -12.972 7.052 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.362 -12.053 6.684 1.00 0.00 N ATOM 255 NH2 ARG A 17 -6.619 -13.591 8.218 1.00 0.00 N ATOM 0 H ARG A 17 -2.761 -9.673 5.027 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.819 -10.744 7.790 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.274 -12.840 5.993 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.736 -12.598 6.929 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.024 -10.878 4.718 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.307 -12.332 4.054 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.020 -11.914 4.767 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.287 -13.392 4.175 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.794 -13.981 6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.258 -11.575 5.789 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.146 -11.825 7.296 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.942 -14.298 8.505 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.404 -13.360 8.826 1.00 0.00 H new ATOM 269 N ASP A 18 -0.378 -11.396 7.762 1.00 0.00 N ATOM 270 CA ASP A 18 1.075 -11.494 7.839 1.00 0.00 C ATOM 271 C ASP A 18 1.653 -12.007 6.525 1.00 0.00 C ATOM 272 O ASP A 18 1.330 -13.111 6.084 1.00 0.00 O ATOM 273 CB ASP A 18 1.486 -12.416 8.987 1.00 0.00 C ATOM 274 CG ASP A 18 2.960 -12.300 9.323 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.317 -11.425 10.138 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.759 -13.086 8.769 1.00 0.00 O ATOM 0 H ASP A 18 -0.868 -11.750 8.583 1.00 0.00 H new ATOM 0 HA ASP A 18 1.473 -10.497 8.026 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.895 -12.177 9.871 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.257 -13.448 8.720 1.00 0.00 H new ATOM 281 N LYS A 19 2.507 -11.201 5.903 1.00 0.00 N ATOM 282 CA LYS A 19 3.132 -11.574 4.638 1.00 0.00 C ATOM 283 C LYS A 19 3.394 -13.076 4.581 1.00 0.00 C ATOM 284 O LYS A 19 3.557 -13.648 3.501 1.00 0.00 O ATOM 285 CB LYS A 19 4.444 -10.809 4.451 1.00 0.00 C ATOM 286 CG LYS A 19 4.386 -9.762 3.350 1.00 0.00 C ATOM 287 CD LYS A 19 5.161 -10.205 2.119 1.00 0.00 C ATOM 288 CE LYS A 19 6.399 -11.004 2.495 1.00 0.00 C ATOM 289 NZ LYS A 19 7.188 -10.337 3.567 1.00 0.00 N ATOM 0 H LYS A 19 2.783 -10.284 6.254 1.00 0.00 H new ATOM 0 HA LYS A 19 2.447 -11.313 3.832 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.708 -10.323 5.390 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.240 -11.519 4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.347 -9.574 3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.794 -8.821 3.719 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.517 -10.810 1.481 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.454 -9.330 1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.102 -11.998 2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.026 -11.138 1.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.203 -10.491 3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.987 -9.317 3.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.926 -10.737 4.491 1.00 0.00 H new ATOM 303 N SER A 20 3.436 -13.710 5.748 1.00 0.00 N ATOM 304 CA SER A 20 3.683 -15.145 5.833 1.00 0.00 C ATOM 305 C SER A 20 2.372 -15.922 5.852 1.00 0.00 C ATOM 306 O SER A 20 2.323 -17.066 6.303 1.00 0.00 O ATOM 307 CB SER A 20 4.492 -15.466 7.086 1.00 0.00 C ATOM 308 OG SER A 20 5.635 -16.243 6.773 1.00 0.00 O ATOM 0 H SER A 20 3.302 -13.252 6.649 1.00 0.00 H new ATOM 0 HA SER A 20 4.250 -15.445 4.952 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.800 -14.539 7.570 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.867 -16.005 7.798 1.00 0.00 H new ATOM 0 HG SER A 20 6.136 -16.433 7.593 1.00 0.00 H new ATOM 314 N GLU A 21 1.313 -15.293 5.360 1.00 0.00 N ATOM 315 CA GLU A 21 0.004 -15.921 5.321 1.00 0.00 C ATOM 316 C GLU A 21 -0.187 -16.688 4.026 1.00 0.00 C ATOM 317 O GLU A 21 0.408 -16.372 2.998 1.00 0.00 O ATOM 318 CB GLU A 21 -1.098 -14.875 5.470 1.00 0.00 C ATOM 319 CG GLU A 21 -2.144 -15.237 6.511 1.00 0.00 C ATOM 320 CD GLU A 21 -3.531 -15.386 5.920 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.672 -15.222 4.690 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.475 -15.665 6.688 1.00 0.00 O ATOM 0 H GLU A 21 1.338 -14.346 4.982 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.057 -16.621 6.155 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.647 -13.920 5.738 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.589 -14.737 4.507 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.859 -16.170 6.997 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.163 -14.468 7.283 1.00 0.00 H new ATOM 329 N ARG A 22 -1.023 -17.705 4.102 1.00 0.00 N ATOM 330 CA ARG A 22 -1.320 -18.551 2.963 1.00 0.00 C ATOM 331 C ARG A 22 -2.690 -18.220 2.379 1.00 0.00 C ATOM 332 O ARG A 22 -3.049 -18.697 1.302 1.00 0.00 O ATOM 333 CB ARG A 22 -1.278 -20.011 3.398 1.00 0.00 C ATOM 334 CG ARG A 22 0.065 -20.674 3.158 1.00 0.00 C ATOM 335 CD ARG A 22 -0.042 -21.808 2.152 1.00 0.00 C ATOM 336 NE ARG A 22 0.700 -22.991 2.575 1.00 0.00 N ATOM 337 CZ ARG A 22 0.177 -23.968 3.308 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.090 -23.902 3.694 1.00 0.00 N ATOM 339 NH2 ARG A 22 0.918 -25.012 3.654 1.00 0.00 N ATOM 0 H ARG A 22 -1.516 -17.968 4.956 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.572 -18.374 2.190 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.521 -20.073 4.459 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.049 -20.564 2.862 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.778 -19.933 2.797 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.455 -21.059 4.100 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.091 -22.070 2.012 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.334 -21.471 1.186 1.00 0.00 H new ATOM 0 HE ARG A 22 1.676 -23.073 2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.663 -23.101 3.428 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.491 -24.652 4.257 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.892 -25.067 3.357 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.514 -25.760 4.217 1.00 0.00 H new ATOM 353 N ASN A 23 -3.451 -17.401 3.097 1.00 0.00 N ATOM 354 CA ASN A 23 -4.782 -17.006 2.654 1.00 0.00 C ATOM 355 C ASN A 23 -4.874 -15.493 2.491 1.00 0.00 C ATOM 356 O ASN A 23 -5.573 -14.818 3.248 1.00 0.00 O ATOM 357 CB ASN A 23 -5.837 -17.486 3.654 1.00 0.00 C ATOM 358 CG ASN A 23 -7.037 -18.113 2.974 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.466 -17.667 1.909 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.587 -19.155 3.587 1.00 0.00 N ATOM 0 H ASN A 23 -3.168 -16.997 3.990 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.969 -17.470 1.686 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.387 -18.211 4.332 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.167 -16.644 4.262 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.397 -19.619 3.176 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.199 -19.491 4.468 1.00 0.00 H new ATOM 367 N CYS A 24 -4.162 -14.963 1.501 1.00 0.00 N ATOM 368 CA CYS A 24 -4.163 -13.530 1.241 1.00 0.00 C ATOM 369 C CYS A 24 -4.309 -13.243 -0.251 1.00 0.00 C ATOM 370 O CYS A 24 -3.324 -13.232 -0.989 1.00 0.00 O ATOM 371 CB CYS A 24 -2.873 -12.896 1.769 1.00 0.00 C ATOM 372 SG CYS A 24 -3.061 -11.172 2.325 1.00 0.00 S ATOM 0 H CYS A 24 -3.577 -15.506 0.866 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.017 -13.094 1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.501 -13.495 2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.116 -12.933 0.985 1.00 0.00 H new ATOM 377 N LYS A 25 -5.542 -13.007 -0.688 1.00 0.00 N ATOM 378 CA LYS A 25 -5.812 -12.714 -2.091 1.00 0.00 C ATOM 379 C LYS A 25 -4.970 -11.536 -2.566 1.00 0.00 C ATOM 380 O LYS A 25 -5.252 -10.384 -2.238 1.00 0.00 O ATOM 381 CB LYS A 25 -7.298 -12.413 -2.294 1.00 0.00 C ATOM 382 CG LYS A 25 -8.080 -12.292 -0.995 1.00 0.00 C ATOM 383 CD LYS A 25 -8.339 -13.654 -0.371 1.00 0.00 C ATOM 384 CE LYS A 25 -9.673 -14.226 -0.819 1.00 0.00 C ATOM 385 NZ LYS A 25 -9.830 -15.652 -0.420 1.00 0.00 N ATOM 0 H LYS A 25 -6.369 -13.013 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.545 -13.591 -2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.398 -11.484 -2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.740 -13.203 -2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.527 -11.668 -0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.029 -11.792 -1.186 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.537 -14.340 -0.645 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.326 -13.566 0.715 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.483 -13.638 -0.388 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.759 -14.141 -1.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.753 -16.004 -0.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.072 -16.219 -0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.774 -15.731 0.616 1.00 0.00 H new ATOM 399 N PRO A 26 -3.920 -11.815 -3.349 1.00 0.00 N ATOM 400 CA PRO A 26 -3.019 -10.789 -3.878 1.00 0.00 C ATOM 401 C PRO A 26 -3.767 -9.590 -4.456 1.00 0.00 C ATOM 402 O PRO A 26 -4.141 -9.584 -5.630 1.00 0.00 O ATOM 403 CB PRO A 26 -2.235 -11.517 -4.983 1.00 0.00 C ATOM 404 CG PRO A 26 -2.849 -12.878 -5.100 1.00 0.00 C ATOM 405 CD PRO A 26 -3.520 -13.153 -3.786 1.00 0.00 C ATOM 0 HA PRO A 26 -2.385 -10.375 -3.094 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.301 -10.977 -5.928 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.177 -11.587 -4.729 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.569 -12.911 -5.918 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.089 -13.630 -5.313 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.378 -13.816 -3.899 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.842 -13.626 -3.075 1.00 0.00 H new ATOM 413 N MET A 27 -3.969 -8.570 -3.626 1.00 0.00 N ATOM 414 CA MET A 27 -4.661 -7.359 -4.055 1.00 0.00 C ATOM 415 C MET A 27 -3.682 -6.191 -4.148 1.00 0.00 C ATOM 416 O MET A 27 -3.296 -5.608 -3.134 1.00 0.00 O ATOM 417 CB MET A 27 -5.792 -7.017 -3.085 1.00 0.00 C ATOM 418 CG MET A 27 -7.179 -7.209 -3.678 1.00 0.00 C ATOM 419 SD MET A 27 -7.429 -6.252 -5.184 1.00 0.00 S ATOM 420 CE MET A 27 -9.052 -6.826 -5.682 1.00 0.00 C ATOM 0 H MET A 27 -3.663 -8.558 -2.653 1.00 0.00 H new ATOM 0 HA MET A 27 -5.088 -7.540 -5.041 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.697 -7.639 -2.195 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.683 -5.981 -2.763 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.334 -8.266 -3.894 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.928 -6.921 -2.941 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.372 -6.285 -6.573 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.009 -7.893 -5.901 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.764 -6.649 -4.876 1.00 0.00 H new ATOM 430 N ALA A 28 -3.275 -5.863 -5.370 1.00 0.00 N ATOM 431 CA ALA A 28 -2.331 -4.773 -5.600 1.00 0.00 C ATOM 432 C ALA A 28 -2.944 -3.419 -5.256 1.00 0.00 C ATOM 433 O ALA A 28 -4.032 -3.341 -4.687 1.00 0.00 O ATOM 434 CB ALA A 28 -1.858 -4.785 -7.045 1.00 0.00 C ATOM 0 H ALA A 28 -3.584 -6.337 -6.218 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.476 -4.927 -4.942 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.155 -3.968 -7.204 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.366 -5.734 -7.259 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.714 -4.662 -7.709 1.00 0.00 H new ATOM 440 N TRP A 29 -2.232 -2.354 -5.612 1.00 0.00 N ATOM 441 CA TRP A 29 -2.684 -1.000 -5.358 1.00 0.00 C ATOM 442 C TRP A 29 -3.378 -0.889 -4.006 1.00 0.00 C ATOM 443 O TRP A 29 -4.599 -0.760 -3.929 1.00 0.00 O ATOM 444 CB TRP A 29 -3.616 -0.546 -6.474 1.00 0.00 C ATOM 445 CG TRP A 29 -2.978 -0.580 -7.829 1.00 0.00 C ATOM 446 CD1 TRP A 29 -3.431 -1.243 -8.933 1.00 0.00 C ATOM 447 CD2 TRP A 29 -1.770 0.078 -8.222 1.00 0.00 C ATOM 448 NE1 TRP A 29 -2.575 -1.038 -9.990 1.00 0.00 N ATOM 449 CE2 TRP A 29 -1.547 -0.230 -9.576 1.00 0.00 C ATOM 450 CE3 TRP A 29 -0.853 0.898 -7.559 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -0.447 0.254 -10.282 1.00 0.00 C ATOM 452 CZ3 TRP A 29 0.238 1.379 -8.257 1.00 0.00 C ATOM 453 CH2 TRP A 29 0.433 1.055 -9.607 1.00 0.00 C ATOM 0 H TRP A 29 -1.329 -2.410 -6.083 1.00 0.00 H new ATOM 0 HA TRP A 29 -1.810 -0.349 -5.334 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.501 -1.183 -6.481 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -3.955 0.469 -6.265 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -4.330 -1.841 -8.971 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -2.686 -1.424 -10.928 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -0.995 1.151 -6.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -0.295 0.006 -11.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.952 2.015 -7.755 1.00 0.00 H new ATOM 0 HH2 TRP A 29 1.296 1.446 -10.125 1.00 0.00 H new ATOM 464 N THR A 30 -2.586 -0.933 -2.940 1.00 0.00 N ATOM 465 CA THR A 30 -3.116 -0.829 -1.585 1.00 0.00 C ATOM 466 C THR A 30 -2.136 -1.402 -0.567 1.00 0.00 C ATOM 467 O THR A 30 -1.523 -2.445 -0.797 1.00 0.00 O ATOM 468 CB THR A 30 -4.459 -1.552 -1.481 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.722 -1.928 -0.141 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.534 -2.800 -2.331 1.00 0.00 C ATOM 0 H THR A 30 -1.573 -1.040 -2.988 1.00 0.00 H new ATOM 0 HA THR A 30 -3.263 0.228 -1.363 1.00 0.00 H new ATOM 0 HB THR A 30 -5.200 -0.840 -1.845 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.857 -2.898 -0.094 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.513 -3.264 -2.211 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.384 -2.537 -3.378 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.760 -3.500 -2.018 1.00 0.00 H new ATOM 478 N TYR A 31 -1.994 -0.712 0.560 1.00 0.00 N ATOM 479 CA TYR A 31 -1.088 -1.149 1.616 1.00 0.00 C ATOM 480 C TYR A 31 -1.709 -0.924 2.992 1.00 0.00 C ATOM 481 O TYR A 31 -2.577 -0.069 3.161 1.00 0.00 O ATOM 482 CB TYR A 31 0.243 -0.404 1.516 1.00 0.00 C ATOM 483 CG TYR A 31 0.290 0.873 2.327 1.00 0.00 C ATOM 484 CD1 TYR A 31 -0.378 2.013 1.898 1.00 0.00 C ATOM 485 CD2 TYR A 31 1.001 0.936 3.519 1.00 0.00 C ATOM 486 CE1 TYR A 31 -0.339 3.182 2.636 1.00 0.00 C ATOM 487 CE2 TYR A 31 1.044 2.101 4.261 1.00 0.00 C ATOM 488 CZ TYR A 31 0.373 3.221 3.817 1.00 0.00 C ATOM 489 OH TYR A 31 0.414 4.382 4.553 1.00 0.00 O ATOM 0 H TYR A 31 -2.495 0.152 0.766 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.908 -2.216 1.488 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.044 -1.064 1.848 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.438 -0.167 0.470 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.936 1.986 0.974 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.528 0.061 3.871 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.863 4.060 2.289 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.601 2.134 5.186 1.00 0.00 H new ATOM 0 HH TYR A 31 0.957 4.241 5.357 1.00 0.00 H new ATOM 499 N CYS A 32 -1.257 -1.699 3.971 1.00 0.00 N ATOM 500 CA CYS A 32 -1.766 -1.586 5.334 1.00 0.00 C ATOM 501 C CYS A 32 -0.791 -0.812 6.215 1.00 0.00 C ATOM 502 O CYS A 32 0.148 -0.190 5.721 1.00 0.00 O ATOM 503 CB CYS A 32 -2.012 -2.976 5.926 1.00 0.00 C ATOM 504 SG CYS A 32 -3.724 -3.253 6.486 1.00 0.00 S ATOM 0 H CYS A 32 -0.539 -2.413 3.847 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.709 -1.041 5.299 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.759 -3.728 5.178 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.337 -3.125 6.769 1.00 0.00 H new ATOM 509 N GLU A 33 -1.020 -0.857 7.525 1.00 0.00 N ATOM 510 CA GLU A 33 -0.161 -0.160 8.474 1.00 0.00 C ATOM 511 C GLU A 33 1.045 -1.019 8.844 1.00 0.00 C ATOM 512 O GLU A 33 1.755 -0.729 9.806 1.00 0.00 O ATOM 513 CB GLU A 33 -0.948 0.206 9.734 1.00 0.00 C ATOM 514 CG GLU A 33 -0.893 1.684 10.079 1.00 0.00 C ATOM 515 CD GLU A 33 -0.575 1.933 11.542 1.00 0.00 C ATOM 516 OE1 GLU A 33 -1.018 1.130 12.390 1.00 0.00 O ATOM 517 OE2 GLU A 33 0.117 2.931 11.838 1.00 0.00 O ATOM 0 H GLU A 33 -1.793 -1.369 7.952 1.00 0.00 H new ATOM 0 HA GLU A 33 0.197 0.755 8.001 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.989 -0.089 9.600 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.560 -0.369 10.574 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.139 2.169 9.460 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.850 2.145 9.836 1.00 0.00 H new ATOM 524 N ASN A 34 1.266 -2.078 8.073 1.00 0.00 N ATOM 525 CA ASN A 34 2.384 -2.981 8.318 1.00 0.00 C ATOM 526 C ASN A 34 3.290 -3.068 7.094 1.00 0.00 C ATOM 527 O ASN A 34 2.821 -3.291 5.977 1.00 0.00 O ATOM 528 CB ASN A 34 1.868 -4.375 8.683 1.00 0.00 C ATOM 529 CG ASN A 34 2.917 -5.214 9.389 1.00 0.00 C ATOM 530 OD1 ASN A 34 2.631 -6.311 9.869 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.139 -4.700 9.453 1.00 0.00 N ATOM 0 H ASN A 34 0.686 -2.332 7.273 1.00 0.00 H new ATOM 0 HA ASN A 34 2.964 -2.585 9.151 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.992 -4.279 9.324 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.545 -4.889 7.777 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.887 -5.218 9.914 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.330 -3.787 9.041 1.00 0.00 H new ATOM 538 N ARG A 35 4.589 -2.892 7.311 1.00 0.00 N ATOM 539 CA ARG A 35 5.560 -2.950 6.226 1.00 0.00 C ATOM 540 C ARG A 35 5.907 -4.397 5.886 1.00 0.00 C ATOM 541 O ARG A 35 6.738 -4.661 5.019 1.00 0.00 O ATOM 542 CB ARG A 35 6.830 -2.184 6.602 1.00 0.00 C ATOM 543 CG ARG A 35 7.141 -1.030 5.664 1.00 0.00 C ATOM 544 CD ARG A 35 8.276 -1.376 4.713 1.00 0.00 C ATOM 545 NE ARG A 35 9.074 -2.496 5.202 1.00 0.00 N ATOM 546 CZ ARG A 35 10.286 -2.363 5.731 1.00 0.00 C ATOM 547 NH1 ARG A 35 10.836 -1.160 5.838 1.00 0.00 N ATOM 548 NH2 ARG A 35 10.949 -3.431 6.152 1.00 0.00 N ATOM 0 H ARG A 35 4.993 -2.708 8.229 1.00 0.00 H new ATOM 0 HA ARG A 35 5.113 -2.484 5.348 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.726 -1.799 7.617 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.673 -2.875 6.608 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.250 -0.775 5.091 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.409 -0.148 6.246 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.866 -1.623 3.733 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.917 -0.504 4.580 1.00 0.00 H new ATOM 0 HE ARG A 35 8.679 -3.434 5.134 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.329 -0.337 5.514 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.766 -1.059 6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.529 -4.357 6.070 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.879 -3.327 6.558 1.00 0.00 H new ATOM 562 N ASN A 36 5.262 -5.331 6.579 1.00 0.00 N ATOM 563 CA ASN A 36 5.495 -6.752 6.353 1.00 0.00 C ATOM 564 C ASN A 36 4.172 -7.489 6.182 1.00 0.00 C ATOM 565 O ASN A 36 4.142 -8.712 6.044 1.00 0.00 O ATOM 566 CB ASN A 36 6.280 -7.349 7.520 1.00 0.00 C ATOM 567 CG ASN A 36 7.088 -8.565 7.111 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.559 -9.326 7.956 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.254 -8.754 5.807 1.00 0.00 N ATOM 0 H ASN A 36 4.573 -5.128 7.303 1.00 0.00 H new ATOM 0 HA ASN A 36 6.078 -6.866 5.439 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.949 -6.592 7.929 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.588 -7.626 8.315 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.789 -9.555 5.472 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.846 -8.098 5.141 1.00 0.00 H new ATOM 576 N GLN A 37 3.081 -6.732 6.193 1.00 0.00 N ATOM 577 CA GLN A 37 1.750 -7.302 6.039 1.00 0.00 C ATOM 578 C GLN A 37 1.251 -7.135 4.607 1.00 0.00 C ATOM 579 O GLN A 37 1.532 -6.131 3.953 1.00 0.00 O ATOM 580 CB GLN A 37 0.776 -6.635 7.012 1.00 0.00 C ATOM 581 CG GLN A 37 -0.189 -7.607 7.670 1.00 0.00 C ATOM 582 CD GLN A 37 -1.172 -6.915 8.595 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.312 -5.694 8.570 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.857 -7.699 9.421 1.00 0.00 N ATOM 0 H GLN A 37 3.094 -5.719 6.307 1.00 0.00 H new ATOM 0 HA GLN A 37 1.806 -8.367 6.263 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.345 -6.121 7.787 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.205 -5.875 6.478 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.739 -8.146 6.898 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.376 -8.348 8.235 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.708 -8.708 9.407 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.531 -7.292 10.069 1.00 0.00 H new ATOM 593 N LYS A 38 0.511 -8.129 4.126 1.00 0.00 N ATOM 594 CA LYS A 38 -0.024 -8.096 2.771 1.00 0.00 C ATOM 595 C LYS A 38 -1.509 -7.752 2.775 1.00 0.00 C ATOM 596 O LYS A 38 -2.193 -7.919 3.785 1.00 0.00 O ATOM 597 CB LYS A 38 0.195 -9.447 2.090 1.00 0.00 C ATOM 598 CG LYS A 38 1.441 -10.174 2.570 1.00 0.00 C ATOM 599 CD LYS A 38 1.810 -11.321 1.646 1.00 0.00 C ATOM 600 CE LYS A 38 0.711 -12.371 1.594 1.00 0.00 C ATOM 601 NZ LYS A 38 0.772 -13.175 0.343 1.00 0.00 N ATOM 0 H LYS A 38 0.269 -8.967 4.655 1.00 0.00 H new ATOM 0 HA LYS A 38 0.504 -7.321 2.216 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.675 -10.079 2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.265 -9.295 1.013 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.273 -9.472 2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.275 -10.556 3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.995 -10.936 0.643 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.738 -11.780 1.987 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.800 -13.033 2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.261 -11.883 1.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.007 -13.879 0.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.662 -12.547 -0.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.690 -13.661 0.287 1.00 0.00 H new ATOM 615 N CYS A 39 -2.002 -7.272 1.638 1.00 0.00 N ATOM 616 CA CYS A 39 -3.406 -6.905 1.506 1.00 0.00 C ATOM 617 C CYS A 39 -4.116 -7.826 0.521 1.00 0.00 C ATOM 618 O CYS A 39 -3.888 -7.759 -0.687 1.00 0.00 O ATOM 619 CB CYS A 39 -3.538 -5.454 1.049 1.00 0.00 C ATOM 620 SG CYS A 39 -5.253 -4.917 0.752 1.00 0.00 S ATOM 0 H CYS A 39 -1.448 -7.128 0.794 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.876 -7.013 2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.092 -4.806 1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.963 -5.320 0.133 1.00 0.00 H new ATOM 625 N CYS A 40 -4.971 -8.690 1.050 1.00 0.00 N ATOM 626 CA CYS A 40 -5.712 -9.633 0.237 1.00 0.00 C ATOM 627 C CYS A 40 -7.133 -9.142 -0.020 1.00 0.00 C ATOM 628 O CYS A 40 -7.623 -8.244 0.664 1.00 0.00 O ATOM 629 CB CYS A 40 -5.750 -10.987 0.937 1.00 0.00 C ATOM 630 SG CYS A 40 -5.059 -10.971 2.623 1.00 0.00 S ATOM 0 H CYS A 40 -5.167 -8.754 2.049 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.209 -9.729 -0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.783 -11.332 0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.198 -11.710 0.336 1.00 0.00 H new ATOM 635 N GLU A 41 -7.787 -9.738 -1.010 1.00 0.00 N ATOM 636 CA GLU A 41 -9.153 -9.364 -1.361 1.00 0.00 C ATOM 637 C GLU A 41 -10.078 -9.487 -0.153 1.00 0.00 C ATOM 638 O GLU A 41 -10.823 -8.562 0.167 1.00 0.00 O ATOM 639 CB GLU A 41 -9.666 -10.244 -2.502 1.00 0.00 C ATOM 640 CG GLU A 41 -9.989 -9.469 -3.769 1.00 0.00 C ATOM 641 CD GLU A 41 -11.169 -8.533 -3.595 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.185 -7.777 -2.601 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.076 -8.557 -4.453 1.00 0.00 O ATOM 0 H GLU A 41 -7.393 -10.483 -1.585 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.147 -8.324 -1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.917 -11.002 -2.731 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.561 -10.770 -2.170 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.114 -8.893 -4.071 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.202 -10.171 -4.575 1.00 0.00 H new ATOM 650 N TYR A 42 -10.025 -10.636 0.511 1.00 0.00 N ATOM 651 CA TYR A 42 -10.859 -10.882 1.684 1.00 0.00 C ATOM 652 C TYR A 42 -10.063 -11.583 2.780 1.00 0.00 C ATOM 653 O TYR A 42 -10.653 -11.882 3.840 1.00 0.00 O ATOM 654 CB TYR A 42 -12.078 -11.722 1.302 1.00 0.00 C ATOM 655 CG TYR A 42 -12.570 -12.617 2.419 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.478 -12.147 3.360 1.00 0.00 C ATOM 657 CD2 TYR A 42 -12.127 -13.929 2.531 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.931 -12.961 4.382 1.00 0.00 C ATOM 659 CE2 TYR A 42 -12.576 -14.748 3.550 1.00 0.00 C ATOM 660 CZ TYR A 42 -13.479 -14.260 4.472 1.00 0.00 C ATOM 661 OH TYR A 42 -13.927 -15.073 5.488 1.00 0.00 O ATOM 662 OXT TYR A 42 -8.857 -11.828 2.571 1.00 0.00 O ATOM 0 H TYR A 42 -9.414 -11.412 0.258 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.198 -9.919 2.067 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.886 -11.057 0.997 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.829 -12.337 0.438 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.835 -11.130 3.292 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.421 -14.315 1.811 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.636 -12.581 5.106 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.222 -15.765 3.624 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.512 -15.957 5.407 1.00 0.00 H new TER 672 TYR A 42