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 36 ASN : amide:sc= -0.137 X(o=-1.2,f=-1.1) USER MOD Set 1.2: A 37 GLN : amide:sc= -1.08 K(o=-1.2,f=-2.5!) USER MOD Set 2.1: A 7 GLN : amide:sc= -1.11 K(o=-1.1,f=-2.9!) USER MOD Set 2.2: A 31 TYR OH : rot 153:sc= 0.0175 USER MOD Single : A 1 ILE N :NH3+ -113:sc= -0.15 (180deg=-0.349) 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 12 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.47) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0562) USER MOD Single : A 20 SER OG : rot -48:sc= 0.479 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,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 -53:sc= -1.87! USER MOD Single : A 34 ASN : amide:sc= -0.777 K(o=-0.78,f=-8.5!) USER MOD Single : A 38 LYS NZ :NH3+ 172:sc= 0.642 (180deg=0.543) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.668 17.768 1.790 1.00 0.00 N ATOM 2 CA ILE A 1 0.624 16.726 1.616 1.00 0.00 C ATOM 3 C ILE A 1 -0.747 17.354 1.395 1.00 0.00 C ATOM 4 O ILE A 1 -1.104 18.333 2.049 1.00 0.00 O ATOM 5 CB ILE A 1 0.554 15.794 2.841 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.380 16.611 4.121 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.804 14.930 2.921 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.558 15.972 5.123 1.00 0.00 C ATOM 0 H1 ILE A 1 2.322 17.742 0.982 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.219 18.704 1.842 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.195 17.588 2.668 1.00 0.00 H new ATOM 0 HA ILE A 1 0.901 16.143 0.737 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.310 15.138 2.732 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.355 16.753 4.587 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.003 17.601 3.862 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.740 14.277 3.791 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.886 14.324 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.683 15.569 3.011 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.634 16.606 6.006 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.545 15.855 4.675 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.172 14.994 5.411 1.00 0.00 H new ATOM 22 N MET A 2 -1.510 16.785 0.468 1.00 0.00 N ATOM 23 CA MET A 2 -2.843 17.289 0.160 1.00 0.00 C ATOM 24 C MET A 2 -3.531 16.410 -0.878 1.00 0.00 C ATOM 25 O MET A 2 -2.876 15.810 -1.731 1.00 0.00 O ATOM 26 CB MET A 2 -2.762 18.729 -0.348 1.00 0.00 C ATOM 27 CG MET A 2 -1.720 18.934 -1.437 1.00 0.00 C ATOM 28 SD MET A 2 -0.808 20.478 -1.247 1.00 0.00 S ATOM 29 CE MET A 2 -0.759 21.053 -2.942 1.00 0.00 C ATOM 0 H MET A 2 -1.228 15.974 -0.083 1.00 0.00 H new ATOM 0 HA MET A 2 -3.433 17.267 1.077 1.00 0.00 H new ATOM 0 HB2 MET A 2 -3.738 19.026 -0.731 1.00 0.00 H new ATOM 0 HB3 MET A 2 -2.534 19.388 0.490 1.00 0.00 H new ATOM 0 HG2 MET A 2 -1.019 18.099 -1.425 1.00 0.00 H new ATOM 0 HG3 MET A 2 -2.211 18.924 -2.410 1.00 0.00 H new ATOM 0 HE1 MET A 2 -0.225 22.002 -2.989 1.00 0.00 H new ATOM 0 HE2 MET A 2 -0.246 20.317 -3.561 1.00 0.00 H new ATOM 0 HE3 MET A 2 -1.776 21.190 -3.309 1.00 0.00 H new ATOM 39 N PHE A 3 -4.856 16.336 -0.800 1.00 0.00 N ATOM 40 CA PHE A 3 -5.635 15.529 -1.733 1.00 0.00 C ATOM 41 C PHE A 3 -5.282 14.052 -1.600 1.00 0.00 C ATOM 42 O PHE A 3 -4.133 13.699 -1.335 1.00 0.00 O ATOM 43 CB PHE A 3 -5.397 16.000 -3.171 1.00 0.00 C ATOM 44 CG PHE A 3 -6.577 16.707 -3.774 1.00 0.00 C ATOM 45 CD1 PHE A 3 -7.261 17.676 -3.059 1.00 0.00 C ATOM 46 CD2 PHE A 3 -7.002 16.401 -5.057 1.00 0.00 C ATOM 47 CE1 PHE A 3 -8.347 18.327 -3.611 1.00 0.00 C ATOM 48 CE2 PHE A 3 -8.088 17.049 -5.615 1.00 0.00 C ATOM 49 CZ PHE A 3 -8.761 18.013 -4.892 1.00 0.00 C ATOM 0 H PHE A 3 -5.413 16.825 -0.100 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.690 15.653 -1.490 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -4.536 16.668 -3.188 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -5.145 15.139 -3.790 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.941 17.926 -2.058 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.479 15.648 -5.627 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.872 19.080 -3.043 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.410 16.801 -6.616 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.609 18.521 -5.326 1.00 0.00 H new ATOM 59 N PHE A 4 -6.279 13.192 -1.786 1.00 0.00 N ATOM 60 CA PHE A 4 -6.074 11.753 -1.687 1.00 0.00 C ATOM 61 C PHE A 4 -7.279 10.993 -2.237 1.00 0.00 C ATOM 62 O PHE A 4 -8.160 10.579 -1.485 1.00 0.00 O ATOM 63 CB PHE A 4 -5.821 11.350 -0.233 1.00 0.00 C ATOM 64 CG PHE A 4 -4.737 10.323 -0.074 1.00 0.00 C ATOM 65 CD1 PHE A 4 -3.451 10.578 -0.524 1.00 0.00 C ATOM 66 CD2 PHE A 4 -5.003 9.102 0.525 1.00 0.00 C ATOM 67 CE1 PHE A 4 -2.451 9.635 -0.379 1.00 0.00 C ATOM 68 CE2 PHE A 4 -4.007 8.155 0.673 1.00 0.00 C ATOM 69 CZ PHE A 4 -2.730 8.422 0.220 1.00 0.00 C ATOM 0 H PHE A 4 -7.236 13.468 -2.006 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.200 11.494 -2.284 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.556 12.238 0.341 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.745 10.960 0.193 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.228 11.525 -0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.000 8.888 0.880 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.453 9.846 -0.734 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.227 7.208 1.142 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.950 7.683 0.334 1.00 0.00 H new ATOM 79 N GLU A 5 -7.311 10.823 -3.557 1.00 0.00 N ATOM 80 CA GLU A 5 -8.401 10.125 -4.224 1.00 0.00 C ATOM 81 C GLU A 5 -8.798 8.854 -3.472 1.00 0.00 C ATOM 82 O GLU A 5 -9.970 8.482 -3.439 1.00 0.00 O ATOM 83 CB GLU A 5 -8.006 9.776 -5.659 1.00 0.00 C ATOM 84 CG GLU A 5 -9.153 9.223 -6.489 1.00 0.00 C ATOM 85 CD GLU A 5 -8.793 7.930 -7.194 1.00 0.00 C ATOM 86 OE1 GLU A 5 -8.167 7.996 -8.272 1.00 0.00 O ATOM 87 OE2 GLU A 5 -9.138 6.850 -6.668 1.00 0.00 O ATOM 0 H GLU A 5 -6.586 11.164 -4.188 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.262 10.793 -4.237 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.614 10.669 -6.146 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.199 9.044 -5.637 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.014 9.053 -5.843 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.451 9.965 -7.229 1.00 0.00 H new ATOM 94 N MET A 6 -7.812 8.196 -2.873 1.00 0.00 N ATOM 95 CA MET A 6 -8.058 6.968 -2.124 1.00 0.00 C ATOM 96 C MET A 6 -8.518 7.278 -0.703 1.00 0.00 C ATOM 97 O MET A 6 -8.661 8.440 -0.325 1.00 0.00 O ATOM 98 CB MET A 6 -6.793 6.108 -2.087 1.00 0.00 C ATOM 99 CG MET A 6 -6.377 5.577 -3.448 1.00 0.00 C ATOM 100 SD MET A 6 -7.229 4.050 -3.888 1.00 0.00 S ATOM 101 CE MET A 6 -5.978 3.237 -4.878 1.00 0.00 C ATOM 0 H MET A 6 -6.836 8.491 -2.891 1.00 0.00 H new ATOM 0 HA MET A 6 -8.851 6.416 -2.630 1.00 0.00 H new ATOM 0 HB2 MET A 6 -5.976 6.697 -1.671 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.955 5.267 -1.413 1.00 0.00 H new ATOM 0 HG2 MET A 6 -6.580 6.333 -4.206 1.00 0.00 H new ATOM 0 HG3 MET A 6 -5.301 5.402 -3.452 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.357 2.276 -5.225 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.731 3.861 -5.737 1.00 0.00 H new ATOM 0 HE3 MET A 6 -5.083 3.079 -4.276 1.00 0.00 H new ATOM 111 N GLN A 7 -8.739 6.226 0.081 1.00 0.00 N ATOM 112 CA GLN A 7 -9.175 6.367 1.459 1.00 0.00 C ATOM 113 C GLN A 7 -9.401 5.001 2.097 1.00 0.00 C ATOM 114 O GLN A 7 -9.582 4.003 1.400 1.00 0.00 O ATOM 115 CB GLN A 7 -10.458 7.199 1.543 1.00 0.00 C ATOM 116 CG GLN A 7 -10.611 7.951 2.855 1.00 0.00 C ATOM 117 CD GLN A 7 -9.521 8.984 3.066 1.00 0.00 C ATOM 118 OE1 GLN A 7 -8.586 9.087 2.273 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.638 9.756 4.139 1.00 0.00 N ATOM 0 H GLN A 7 -8.621 5.259 -0.223 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.387 6.884 2.006 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.472 7.914 0.720 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -11.317 6.542 1.408 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -11.583 8.444 2.875 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.597 7.240 3.681 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.430 9.636 4.770 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.936 10.470 4.333 1.00 0.00 H new ATOM 128 N ALA A 8 -9.389 4.962 3.426 1.00 0.00 N ATOM 129 CA ALA A 8 -9.594 3.716 4.154 1.00 0.00 C ATOM 130 C ALA A 8 -10.940 3.091 3.802 1.00 0.00 C ATOM 131 O ALA A 8 -11.910 3.797 3.527 1.00 0.00 O ATOM 132 CB ALA A 8 -9.498 3.959 5.652 1.00 0.00 C ATOM 0 H ALA A 8 -9.240 5.778 4.019 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.810 3.018 3.860 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.653 3.020 6.184 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.511 4.354 5.894 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.261 4.677 5.954 1.00 0.00 H new ATOM 138 N CYS A 9 -10.992 1.763 3.812 1.00 0.00 N ATOM 139 CA CYS A 9 -12.221 1.045 3.493 1.00 0.00 C ATOM 140 C CYS A 9 -12.997 0.688 4.759 1.00 0.00 C ATOM 141 O CYS A 9 -13.859 -0.192 4.740 1.00 0.00 O ATOM 142 CB CYS A 9 -11.902 -0.225 2.701 1.00 0.00 C ATOM 143 SG CYS A 9 -10.678 -1.312 3.501 1.00 0.00 S ATOM 0 H CYS A 9 -10.199 1.163 4.037 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.844 1.701 2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -12.824 -0.785 2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.532 0.057 1.715 1.00 0.00 H new ATOM 148 N TRP A 10 -12.688 1.373 5.857 1.00 0.00 N ATOM 149 CA TRP A 10 -13.356 1.124 7.126 1.00 0.00 C ATOM 150 C TRP A 10 -14.866 1.303 6.994 1.00 0.00 C ATOM 151 O TRP A 10 -15.644 0.506 7.519 1.00 0.00 O ATOM 152 CB TRP A 10 -12.812 2.063 8.204 1.00 0.00 C ATOM 153 CG TRP A 10 -11.416 1.727 8.633 1.00 0.00 C ATOM 154 CD1 TRP A 10 -10.872 0.481 8.751 1.00 0.00 C ATOM 155 CD2 TRP A 10 -10.386 2.652 9.001 1.00 0.00 C ATOM 156 NE1 TRP A 10 -9.567 0.573 9.171 1.00 0.00 N ATOM 157 CE2 TRP A 10 -9.245 1.896 9.331 1.00 0.00 C ATOM 158 CE3 TRP A 10 -10.317 4.046 9.083 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -8.051 2.488 9.736 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -9.131 4.632 9.486 1.00 0.00 C ATOM 161 CH2 TRP A 10 -8.012 3.853 9.806 1.00 0.00 C ATOM 0 H TRP A 10 -11.978 2.105 5.891 1.00 0.00 H new ATOM 0 HA TRP A 10 -13.156 0.092 7.416 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -12.833 3.086 7.829 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -13.470 2.028 9.072 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.392 -0.443 8.544 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.940 -0.214 9.337 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.175 4.654 8.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.187 1.890 9.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.067 5.708 9.555 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.099 4.341 10.115 1.00 0.00 H new ATOM 172 N SER A 11 -15.272 2.356 6.293 1.00 0.00 N ATOM 173 CA SER A 11 -16.688 2.644 6.092 1.00 0.00 C ATOM 174 C SER A 11 -17.215 1.975 4.825 1.00 0.00 C ATOM 175 O SER A 11 -18.421 1.781 4.671 1.00 0.00 O ATOM 176 CB SER A 11 -16.914 4.155 6.015 1.00 0.00 C ATOM 177 OG SER A 11 -18.125 4.522 6.654 1.00 0.00 O ATOM 0 H SER A 11 -14.640 3.025 5.854 1.00 0.00 H new ATOM 0 HA SER A 11 -17.236 2.240 6.943 1.00 0.00 H new ATOM 0 HB2 SER A 11 -16.079 4.675 6.484 1.00 0.00 H new ATOM 0 HB3 SER A 11 -16.940 4.470 4.972 1.00 0.00 H new ATOM 0 HG SER A 11 -18.246 5.493 6.593 1.00 0.00 H new ATOM 183 N HIS A 12 -16.306 1.625 3.917 1.00 0.00 N ATOM 184 CA HIS A 12 -16.690 0.981 2.665 1.00 0.00 C ATOM 185 C HIS A 12 -16.582 -0.539 2.768 1.00 0.00 C ATOM 186 O HIS A 12 -16.444 -1.229 1.758 1.00 0.00 O ATOM 187 CB HIS A 12 -15.813 1.490 1.519 1.00 0.00 C ATOM 188 CG HIS A 12 -16.433 2.612 0.746 1.00 0.00 C ATOM 189 ND1 HIS A 12 -17.525 3.324 1.198 1.00 0.00 N ATOM 190 CD2 HIS A 12 -16.109 3.145 -0.456 1.00 0.00 C ATOM 191 CE1 HIS A 12 -17.846 4.245 0.306 1.00 0.00 C ATOM 192 NE2 HIS A 12 -17.002 4.157 -0.705 1.00 0.00 N ATOM 0 H HIS A 12 -15.303 1.776 4.025 1.00 0.00 H new ATOM 0 HA HIS A 12 -17.731 1.235 2.463 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -14.857 1.823 1.924 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -15.602 0.664 0.839 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -15.299 2.832 -1.099 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -18.660 4.950 0.390 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -17.012 4.746 -1.537 1.00 0.00 H new ATOM 201 N SER A 13 -16.647 -1.056 3.992 1.00 0.00 N ATOM 202 CA SER A 13 -16.561 -2.494 4.217 1.00 0.00 C ATOM 203 C SER A 13 -15.259 -3.060 3.654 1.00 0.00 C ATOM 204 O SER A 13 -14.351 -2.311 3.291 1.00 0.00 O ATOM 205 CB SER A 13 -17.757 -3.202 3.579 1.00 0.00 C ATOM 206 OG SER A 13 -18.974 -2.574 3.941 1.00 0.00 O ATOM 0 H SER A 13 -16.759 -0.501 4.841 1.00 0.00 H new ATOM 0 HA SER A 13 -16.574 -2.669 5.293 1.00 0.00 H new ATOM 0 HB2 SER A 13 -17.650 -3.197 2.494 1.00 0.00 H new ATOM 0 HB3 SER A 13 -17.775 -4.246 3.893 1.00 0.00 H new ATOM 0 HG SER A 13 -19.723 -3.044 3.519 1.00 0.00 H new ATOM 212 N GLY A 14 -15.175 -4.384 3.587 1.00 0.00 N ATOM 213 CA GLY A 14 -13.982 -5.029 3.068 1.00 0.00 C ATOM 214 C GLY A 14 -13.285 -5.877 4.114 1.00 0.00 C ATOM 215 O GLY A 14 -13.449 -5.655 5.313 1.00 0.00 O ATOM 0 H GLY A 14 -15.912 -5.023 3.883 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -14.251 -5.654 2.217 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -13.292 -4.270 2.700 1.00 0.00 H new ATOM 219 N VAL A 15 -12.504 -6.852 3.660 1.00 0.00 N ATOM 220 CA VAL A 15 -11.780 -7.734 4.570 1.00 0.00 C ATOM 221 C VAL A 15 -10.275 -7.509 4.470 1.00 0.00 C ATOM 222 O VAL A 15 -9.580 -8.198 3.724 1.00 0.00 O ATOM 223 CB VAL A 15 -12.094 -9.218 4.289 1.00 0.00 C ATOM 224 CG1 VAL A 15 -11.444 -10.111 5.336 1.00 0.00 C ATOM 225 CG2 VAL A 15 -13.597 -9.447 4.244 1.00 0.00 C ATOM 0 H VAL A 15 -12.356 -7.051 2.671 1.00 0.00 H new ATOM 0 HA VAL A 15 -12.113 -7.491 5.579 1.00 0.00 H new ATOM 0 HB VAL A 15 -11.680 -9.478 3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.677 -11.154 5.120 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.363 -9.969 5.315 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -11.825 -9.851 6.323 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -13.799 -10.499 4.045 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -14.036 -9.168 5.202 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -14.034 -8.838 3.453 1.00 0.00 H new ATOM 235 N CYS A 16 -9.780 -6.536 5.228 1.00 0.00 N ATOM 236 CA CYS A 16 -8.357 -6.210 5.231 1.00 0.00 C ATOM 237 C CYS A 16 -7.514 -7.424 5.612 1.00 0.00 C ATOM 238 O CYS A 16 -7.388 -7.761 6.789 1.00 0.00 O ATOM 239 CB CYS A 16 -8.085 -5.058 6.200 1.00 0.00 C ATOM 240 SG CYS A 16 -6.332 -4.576 6.317 1.00 0.00 S ATOM 0 H CYS A 16 -10.345 -5.958 5.850 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.077 -5.906 4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.668 -4.191 5.889 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.439 -5.341 7.191 1.00 0.00 H new ATOM 245 N ARG A 17 -6.937 -8.071 4.606 1.00 0.00 N ATOM 246 CA ARG A 17 -6.098 -9.243 4.827 1.00 0.00 C ATOM 247 C ARG A 17 -4.680 -8.988 4.320 1.00 0.00 C ATOM 248 O ARG A 17 -4.269 -7.839 4.160 1.00 0.00 O ATOM 249 CB ARG A 17 -6.702 -10.463 4.128 1.00 0.00 C ATOM 250 CG ARG A 17 -6.594 -11.743 4.942 1.00 0.00 C ATOM 251 CD ARG A 17 -6.588 -12.974 4.050 1.00 0.00 C ATOM 252 NE ARG A 17 -7.879 -13.658 4.054 1.00 0.00 N ATOM 253 CZ ARG A 17 -8.331 -14.380 5.077 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.602 -14.517 6.177 1.00 0.00 N ATOM 255 NH2 ARG A 17 -9.518 -14.967 4.999 1.00 0.00 N ATOM 0 H ARG A 17 -7.035 -7.803 3.627 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.051 -9.441 5.898 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.752 -10.266 3.913 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.202 -10.608 3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.682 -11.720 5.538 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.429 -11.803 5.640 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.335 -12.682 3.031 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.812 -13.662 4.386 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.468 -13.578 3.225 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.689 -14.068 6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.955 -15.072 6.957 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.083 -14.865 4.156 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.866 -15.521 5.782 1.00 0.00 H new ATOM 269 N ASP A 18 -3.934 -10.060 4.070 1.00 0.00 N ATOM 270 CA ASP A 18 -2.564 -9.937 3.585 1.00 0.00 C ATOM 271 C ASP A 18 -2.534 -9.781 2.068 1.00 0.00 C ATOM 272 O ASP A 18 -3.344 -10.374 1.355 1.00 0.00 O ATOM 273 CB ASP A 18 -1.742 -11.159 3.999 1.00 0.00 C ATOM 274 CG ASP A 18 -0.263 -10.849 4.116 1.00 0.00 C ATOM 275 OD1 ASP A 18 0.222 -9.977 3.364 1.00 0.00 O ATOM 276 OD2 ASP A 18 0.409 -11.477 4.959 1.00 0.00 O ATOM 0 H ASP A 18 -4.254 -11.020 4.195 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.127 -9.044 4.032 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.109 -11.533 4.955 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.887 -11.955 3.269 1.00 0.00 H new ATOM 281 N LYS A 19 -1.591 -8.978 1.579 1.00 0.00 N ATOM 282 CA LYS A 19 -1.446 -8.742 0.144 1.00 0.00 C ATOM 283 C LYS A 19 -1.436 -10.053 -0.633 1.00 0.00 C ATOM 284 O LYS A 19 -1.819 -10.099 -1.802 1.00 0.00 O ATOM 285 CB LYS A 19 -0.163 -7.963 -0.134 1.00 0.00 C ATOM 286 CG LYS A 19 -0.393 -6.470 -0.249 1.00 0.00 C ATOM 287 CD LYS A 19 -0.237 -5.985 -1.683 1.00 0.00 C ATOM 288 CE LYS A 19 -0.370 -4.474 -1.780 1.00 0.00 C ATOM 289 NZ LYS A 19 -1.734 -4.007 -1.403 1.00 0.00 N ATOM 0 H LYS A 19 -0.915 -8.479 2.157 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.303 -8.156 -0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.553 -8.155 0.665 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.285 -8.329 -1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.393 -6.227 0.110 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.313 -5.943 0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.736 -6.291 -2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.991 -6.458 -2.312 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.367 -4.003 -1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.146 -4.155 -2.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.823 -2.992 -1.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.445 -4.536 -1.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.887 -4.166 -0.387 1.00 0.00 H new ATOM 303 N SER A 20 -0.997 -11.114 0.030 1.00 0.00 N ATOM 304 CA SER A 20 -0.937 -12.434 -0.588 1.00 0.00 C ATOM 305 C SER A 20 -2.202 -13.231 -0.284 1.00 0.00 C ATOM 306 O SER A 20 -2.170 -14.457 -0.210 1.00 0.00 O ATOM 307 CB SER A 20 0.293 -13.197 -0.092 1.00 0.00 C ATOM 308 OG SER A 20 0.508 -14.369 -0.859 1.00 0.00 O ATOM 0 H SER A 20 -0.676 -11.087 0.998 1.00 0.00 H new ATOM 0 HA SER A 20 -0.861 -12.302 -1.667 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.171 -12.554 -0.150 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.161 -13.464 0.957 1.00 0.00 H new ATOM 0 HG SER A 20 -0.332 -14.867 -0.939 1.00 0.00 H new ATOM 314 N GLU A 21 -3.312 -12.523 -0.109 1.00 0.00 N ATOM 315 CA GLU A 21 -4.591 -13.153 0.186 1.00 0.00 C ATOM 316 C GLU A 21 -4.996 -14.117 -0.928 1.00 0.00 C ATOM 317 O GLU A 21 -5.259 -13.703 -2.056 1.00 0.00 O ATOM 318 CB GLU A 21 -5.666 -12.078 0.375 1.00 0.00 C ATOM 319 CG GLU A 21 -7.086 -12.620 0.404 1.00 0.00 C ATOM 320 CD GLU A 21 -7.767 -12.531 -0.947 1.00 0.00 C ATOM 321 OE1 GLU A 21 -8.138 -11.410 -1.352 1.00 0.00 O ATOM 322 OE2 GLU A 21 -7.931 -13.584 -1.599 1.00 0.00 O ATOM 0 H GLU A 21 -3.350 -11.505 -0.167 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.490 -13.727 1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.473 -11.545 1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.583 -11.350 -0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.068 -13.660 0.731 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.669 -12.065 1.139 1.00 0.00 H new ATOM 329 N ARG A 22 -5.045 -15.401 -0.595 1.00 0.00 N ATOM 330 CA ARG A 22 -5.421 -16.430 -1.562 1.00 0.00 C ATOM 331 C ARG A 22 -6.725 -17.118 -1.158 1.00 0.00 C ATOM 332 O ARG A 22 -7.021 -18.220 -1.619 1.00 0.00 O ATOM 333 CB ARG A 22 -4.312 -17.479 -1.697 1.00 0.00 C ATOM 334 CG ARG A 22 -2.909 -16.924 -1.502 1.00 0.00 C ATOM 335 CD ARG A 22 -2.422 -17.132 -0.076 1.00 0.00 C ATOM 336 NE ARG A 22 -2.414 -18.544 0.299 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.877 -19.007 1.426 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.305 -18.177 2.289 1.00 0.00 N ATOM 339 NH2 ARG A 22 -1.913 -20.306 1.691 1.00 0.00 N ATOM 0 H ARG A 22 -4.830 -15.756 0.336 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.568 -15.937 -2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.483 -18.270 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.377 -17.937 -2.684 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.224 -17.411 -2.196 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.901 -15.860 -1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.417 -16.724 0.027 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.063 -16.578 0.610 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.844 -19.213 -0.339 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.275 -17.177 2.091 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.896 -18.539 3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.352 -20.949 1.032 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.502 -20.662 2.554 1.00 0.00 H new ATOM 353 N ASN A 23 -7.497 -16.469 -0.291 1.00 0.00 N ATOM 354 CA ASN A 23 -8.763 -17.032 0.172 1.00 0.00 C ATOM 355 C ASN A 23 -9.928 -16.085 -0.105 1.00 0.00 C ATOM 356 O ASN A 23 -11.052 -16.525 -0.346 1.00 0.00 O ATOM 357 CB ASN A 23 -8.687 -17.341 1.670 1.00 0.00 C ATOM 358 CG ASN A 23 -9.268 -18.699 2.009 1.00 0.00 C ATOM 359 OD1 ASN A 23 -10.420 -18.808 2.429 1.00 0.00 O ATOM 360 ND2 ASN A 23 -8.471 -19.745 1.827 1.00 0.00 N ATOM 0 H ASN A 23 -7.270 -15.556 0.104 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.939 -17.956 -0.379 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.647 -17.302 1.994 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.223 -16.571 2.225 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.807 -20.685 2.037 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.523 -19.609 1.477 1.00 0.00 H new ATOM 367 N CYS A 24 -9.657 -14.785 -0.062 1.00 0.00 N ATOM 368 CA CYS A 24 -10.683 -13.780 -0.300 1.00 0.00 C ATOM 369 C CYS A 24 -10.766 -13.427 -1.784 1.00 0.00 C ATOM 370 O CYS A 24 -10.144 -14.077 -2.622 1.00 0.00 O ATOM 371 CB CYS A 24 -10.382 -12.529 0.524 1.00 0.00 C ATOM 372 SG CYS A 24 -11.829 -11.833 1.384 1.00 0.00 S ATOM 0 H CYS A 24 -8.732 -14.403 0.136 1.00 0.00 H new ATOM 0 HA CYS A 24 -11.646 -14.189 0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.616 -12.769 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.963 -11.767 -0.133 1.00 0.00 H new ATOM 377 N LYS A 25 -11.541 -12.393 -2.100 1.00 0.00 N ATOM 378 CA LYS A 25 -11.708 -11.955 -3.481 1.00 0.00 C ATOM 379 C LYS A 25 -10.795 -10.771 -3.792 1.00 0.00 C ATOM 380 O LYS A 25 -10.219 -10.168 -2.886 1.00 0.00 O ATOM 381 CB LYS A 25 -13.167 -11.574 -3.741 1.00 0.00 C ATOM 382 CG LYS A 25 -13.953 -12.648 -4.476 1.00 0.00 C ATOM 383 CD LYS A 25 -15.446 -12.512 -4.229 1.00 0.00 C ATOM 384 CE LYS A 25 -16.058 -11.424 -5.098 1.00 0.00 C ATOM 385 NZ LYS A 25 -17.519 -11.277 -4.858 1.00 0.00 N ATOM 0 H LYS A 25 -12.063 -11.843 -1.418 1.00 0.00 H new ATOM 0 HA LYS A 25 -11.433 -12.782 -4.136 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.655 -11.366 -2.789 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.195 -10.652 -4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -13.752 -12.580 -5.545 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -13.617 -13.633 -4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.938 -13.463 -4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.623 -12.282 -3.178 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.560 -10.476 -4.896 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -15.885 -11.658 -6.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -17.897 -10.526 -5.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -17.998 -12.174 -5.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.684 -11.028 -3.862 1.00 0.00 H new ATOM 399 N PRO A 26 -10.650 -10.421 -5.082 1.00 0.00 N ATOM 400 CA PRO A 26 -9.802 -9.302 -5.505 1.00 0.00 C ATOM 401 C PRO A 26 -10.345 -7.956 -5.039 1.00 0.00 C ATOM 402 O PRO A 26 -11.482 -7.595 -5.340 1.00 0.00 O ATOM 403 CB PRO A 26 -9.826 -9.389 -7.034 1.00 0.00 C ATOM 404 CG PRO A 26 -11.084 -10.116 -7.355 1.00 0.00 C ATOM 405 CD PRO A 26 -11.300 -11.085 -6.228 1.00 0.00 C ATOM 0 HA PRO A 26 -8.801 -9.368 -5.079 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.816 -8.397 -7.487 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.954 -9.921 -7.413 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.923 -9.425 -7.442 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.001 -10.638 -8.308 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -12.360 -11.259 -6.044 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -10.850 -12.055 -6.439 1.00 0.00 H new ATOM 413 N MET A 27 -9.523 -7.218 -4.301 1.00 0.00 N ATOM 414 CA MET A 27 -9.919 -5.910 -3.791 1.00 0.00 C ATOM 415 C MET A 27 -10.299 -4.971 -4.931 1.00 0.00 C ATOM 416 O MET A 27 -9.826 -5.121 -6.057 1.00 0.00 O ATOM 417 CB MET A 27 -8.784 -5.297 -2.969 1.00 0.00 C ATOM 418 CG MET A 27 -7.472 -5.186 -3.731 1.00 0.00 C ATOM 419 SD MET A 27 -6.844 -3.496 -3.801 1.00 0.00 S ATOM 420 CE MET A 27 -5.109 -3.765 -3.444 1.00 0.00 C ATOM 0 H MET A 27 -8.578 -7.503 -4.042 1.00 0.00 H new ATOM 0 HA MET A 27 -10.791 -6.047 -3.152 1.00 0.00 H new ATOM 0 HB2 MET A 27 -9.085 -4.305 -2.633 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.626 -5.901 -2.076 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.727 -5.826 -3.258 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.614 -5.558 -4.746 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.584 -2.810 -3.451 1.00 0.00 H new ATOM 0 HE2 MET A 27 -5.007 -4.228 -2.462 1.00 0.00 H new ATOM 0 HE3 MET A 27 -4.679 -4.421 -4.201 1.00 0.00 H new ATOM 430 N ALA A 28 -11.156 -4.001 -4.628 1.00 0.00 N ATOM 431 CA ALA A 28 -11.601 -3.036 -5.624 1.00 0.00 C ATOM 432 C ALA A 28 -11.477 -1.611 -5.095 1.00 0.00 C ATOM 433 O ALA A 28 -12.303 -1.159 -4.303 1.00 0.00 O ATOM 434 CB ALA A 28 -13.036 -3.324 -6.038 1.00 0.00 C ATOM 0 H ALA A 28 -11.556 -3.863 -3.700 1.00 0.00 H new ATOM 0 HA ALA A 28 -10.959 -3.131 -6.499 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.353 -2.594 -6.783 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.098 -4.326 -6.463 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.686 -3.259 -5.166 1.00 0.00 H new ATOM 440 N TRP A 29 -10.435 -0.911 -5.534 1.00 0.00 N ATOM 441 CA TRP A 29 -10.194 0.464 -5.106 1.00 0.00 C ATOM 442 C TRP A 29 -10.153 0.559 -3.579 1.00 0.00 C ATOM 443 O TRP A 29 -10.423 -0.416 -2.880 1.00 0.00 O ATOM 444 CB TRP A 29 -11.259 1.401 -5.707 1.00 0.00 C ATOM 445 CG TRP A 29 -12.231 1.980 -4.716 1.00 0.00 C ATOM 446 CD1 TRP A 29 -13.391 1.409 -4.276 1.00 0.00 C ATOM 447 CD2 TRP A 29 -12.132 3.248 -4.057 1.00 0.00 C ATOM 448 NE1 TRP A 29 -14.014 2.241 -3.378 1.00 0.00 N ATOM 449 CE2 TRP A 29 -13.262 3.376 -3.227 1.00 0.00 C ATOM 450 CE3 TRP A 29 -11.197 4.286 -4.085 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -13.481 4.500 -2.434 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -11.415 5.401 -3.297 1.00 0.00 C ATOM 453 CH2 TRP A 29 -12.549 5.501 -2.481 1.00 0.00 C ATOM 0 H TRP A 29 -9.742 -1.275 -6.188 1.00 0.00 H new ATOM 0 HA TRP A 29 -9.219 0.783 -5.475 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -10.753 2.220 -6.218 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -11.819 0.851 -6.463 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -13.764 0.445 -4.588 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -14.894 2.045 -2.901 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -10.320 4.219 -4.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -14.355 4.579 -1.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -10.698 6.209 -3.311 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -12.691 6.385 -1.877 1.00 0.00 H new ATOM 464 N THR A 30 -9.803 1.737 -3.070 1.00 0.00 N ATOM 465 CA THR A 30 -9.715 1.953 -1.628 1.00 0.00 C ATOM 466 C THR A 30 -8.571 1.137 -1.033 1.00 0.00 C ATOM 467 O THR A 30 -8.073 0.202 -1.659 1.00 0.00 O ATOM 468 CB THR A 30 -11.034 1.581 -0.938 1.00 0.00 C ATOM 469 OG1 THR A 30 -12.062 1.366 -1.887 1.00 0.00 O ATOM 470 CG2 THR A 30 -11.520 2.639 0.029 1.00 0.00 C ATOM 0 H THR A 30 -9.576 2.556 -3.634 1.00 0.00 H new ATOM 0 HA THR A 30 -9.520 3.012 -1.459 1.00 0.00 H new ATOM 0 HB THR A 30 -10.817 0.669 -0.382 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.123 2.141 -2.484 1.00 0.00 H new ATOM 0 HG21 THR A 30 -12.456 2.315 0.483 1.00 0.00 H new ATOM 0 HG22 THR A 30 -10.773 2.791 0.808 1.00 0.00 H new ATOM 0 HG23 THR A 30 -11.681 3.575 -0.506 1.00 0.00 H new ATOM 478 N TYR A 31 -8.157 1.498 0.177 1.00 0.00 N ATOM 479 CA TYR A 31 -7.069 0.795 0.850 1.00 0.00 C ATOM 480 C TYR A 31 -7.413 0.530 2.312 1.00 0.00 C ATOM 481 O TYR A 31 -8.396 1.053 2.836 1.00 0.00 O ATOM 482 CB TYR A 31 -5.776 1.605 0.758 1.00 0.00 C ATOM 483 CG TYR A 31 -5.895 3.006 1.315 1.00 0.00 C ATOM 484 CD1 TYR A 31 -6.056 3.220 2.679 1.00 0.00 C ATOM 485 CD2 TYR A 31 -5.847 4.113 0.478 1.00 0.00 C ATOM 486 CE1 TYR A 31 -6.165 4.498 3.192 1.00 0.00 C ATOM 487 CE2 TYR A 31 -5.957 5.394 0.984 1.00 0.00 C ATOM 488 CZ TYR A 31 -6.116 5.582 2.341 1.00 0.00 C ATOM 489 OH TYR A 31 -6.225 6.856 2.848 1.00 0.00 O ATOM 0 H TYR A 31 -8.556 2.270 0.711 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.926 -0.163 0.350 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.988 1.076 1.294 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.468 1.664 -0.286 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.097 2.374 3.348 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.722 3.970 -0.585 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.288 4.647 4.255 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.919 6.245 0.320 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.763 7.485 2.255 1.00 0.00 H new ATOM 499 N CYS A 32 -6.592 -0.288 2.964 1.00 0.00 N ATOM 500 CA CYS A 32 -6.801 -0.626 4.367 1.00 0.00 C ATOM 501 C CYS A 32 -6.078 0.364 5.276 1.00 0.00 C ATOM 502 O CYS A 32 -6.709 1.097 6.039 1.00 0.00 O ATOM 503 CB CYS A 32 -6.306 -2.047 4.643 1.00 0.00 C ATOM 504 SG CYS A 32 -6.398 -2.548 6.393 1.00 0.00 S ATOM 0 H CYS A 32 -5.775 -0.729 2.542 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.869 -0.571 4.578 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.892 -2.746 4.046 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.272 -2.131 4.307 1.00 0.00 H new ATOM 509 N GLU A 33 -4.753 0.379 5.187 1.00 0.00 N ATOM 510 CA GLU A 33 -3.940 1.276 5.999 1.00 0.00 C ATOM 511 C GLU A 33 -2.462 1.111 5.666 1.00 0.00 C ATOM 512 O GLU A 33 -1.754 2.090 5.428 1.00 0.00 O ATOM 513 CB GLU A 33 -4.174 1.006 7.488 1.00 0.00 C ATOM 514 CG GLU A 33 -4.243 2.269 8.332 1.00 0.00 C ATOM 515 CD GLU A 33 -3.494 2.135 9.644 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.537 1.040 10.242 1.00 0.00 O ATOM 517 OE2 GLU A 33 -2.864 3.126 10.070 1.00 0.00 O ATOM 0 H GLU A 33 -4.218 -0.221 4.559 1.00 0.00 H new ATOM 0 HA GLU A 33 -4.235 2.301 5.775 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.103 0.449 7.606 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.372 0.371 7.864 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.830 3.103 7.765 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.287 2.509 8.536 1.00 0.00 H new ATOM 524 N ASN A 34 -2.005 -0.137 5.644 1.00 0.00 N ATOM 525 CA ASN A 34 -0.613 -0.437 5.334 1.00 0.00 C ATOM 526 C ASN A 34 -0.490 -1.041 3.940 1.00 0.00 C ATOM 527 O ASN A 34 -1.397 -1.728 3.468 1.00 0.00 O ATOM 528 CB ASN A 34 -0.031 -1.398 6.374 1.00 0.00 C ATOM 529 CG ASN A 34 1.484 -1.423 6.354 1.00 0.00 C ATOM 530 OD1 ASN A 34 2.113 -0.925 5.418 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.081 -2.003 7.388 1.00 0.00 N ATOM 0 H ASN A 34 -2.580 -0.957 5.837 1.00 0.00 H new ATOM 0 HA ASN A 34 -0.049 0.496 5.360 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -0.374 -1.106 7.367 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -0.411 -2.403 6.189 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.099 -2.049 7.429 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.522 -2.403 8.142 1.00 0.00 H new ATOM 538 N ARG A 35 0.634 -0.778 3.281 1.00 0.00 N ATOM 539 CA ARG A 35 0.874 -1.289 1.942 1.00 0.00 C ATOM 540 C ARG A 35 1.076 -2.802 1.937 1.00 0.00 C ATOM 541 O ARG A 35 1.153 -3.423 0.877 1.00 0.00 O ATOM 542 CB ARG A 35 2.094 -0.597 1.345 1.00 0.00 C ATOM 543 CG ARG A 35 1.828 0.838 0.922 1.00 0.00 C ATOM 544 CD ARG A 35 1.170 0.902 -0.446 1.00 0.00 C ATOM 545 NE ARG A 35 -0.288 0.855 -0.354 1.00 0.00 N ATOM 546 CZ ARG A 35 -1.100 0.904 -1.408 1.00 0.00 C ATOM 547 NH1 ARG A 35 -0.600 0.999 -2.635 1.00 0.00 N ATOM 548 NH2 ARG A 35 -2.414 0.858 -1.236 1.00 0.00 N ATOM 0 H ARG A 35 1.394 -0.211 3.657 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.007 -1.076 1.337 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.903 -0.608 2.076 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.438 -1.165 0.480 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.187 1.323 1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.766 1.392 0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.472 1.819 -0.951 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.522 0.071 -1.057 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.708 0.780 0.572 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.410 1.035 -2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.226 1.036 -3.439 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.803 0.785 -0.296 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.036 0.896 -2.044 1.00 0.00 H new ATOM 562 N ASN A 36 1.156 -3.388 3.122 1.00 0.00 N ATOM 563 CA ASN A 36 1.344 -4.828 3.254 1.00 0.00 C ATOM 564 C ASN A 36 0.001 -5.556 3.307 1.00 0.00 C ATOM 565 O ASN A 36 -0.069 -6.761 3.065 1.00 0.00 O ATOM 566 CB ASN A 36 2.157 -5.143 4.512 1.00 0.00 C ATOM 567 CG ASN A 36 2.537 -6.608 4.603 1.00 0.00 C ATOM 568 OD1 ASN A 36 2.271 -7.267 5.608 1.00 0.00 O ATOM 569 ND2 ASN A 36 3.164 -7.124 3.553 1.00 0.00 N ATOM 0 H ASN A 36 1.094 -2.889 4.009 1.00 0.00 H new ATOM 0 HA ASN A 36 1.889 -5.178 2.377 1.00 0.00 H new ATOM 0 HB2 ASN A 36 3.062 -4.535 4.518 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.580 -4.865 5.394 1.00 0.00 H new ATOM 0 HD21 ASN A 36 3.446 -8.104 3.558 1.00 0.00 H new ATOM 0 HD22 ASN A 36 3.364 -6.540 2.741 1.00 0.00 H new ATOM 576 N GLN A 37 -1.062 -4.820 3.626 1.00 0.00 N ATOM 577 CA GLN A 37 -2.396 -5.404 3.710 1.00 0.00 C ATOM 578 C GLN A 37 -3.279 -4.920 2.563 1.00 0.00 C ATOM 579 O GLN A 37 -3.133 -3.795 2.086 1.00 0.00 O ATOM 580 CB GLN A 37 -3.045 -5.052 5.051 1.00 0.00 C ATOM 581 CG GLN A 37 -2.466 -5.821 6.227 1.00 0.00 C ATOM 582 CD GLN A 37 -1.411 -5.031 6.976 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.624 -3.873 7.335 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.264 -5.656 7.219 1.00 0.00 N ATOM 0 H GLN A 37 -1.024 -3.821 3.830 1.00 0.00 H new ATOM 0 HA GLN A 37 -2.296 -6.487 3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.927 -3.984 5.233 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -4.115 -5.249 4.990 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.270 -6.088 6.913 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.030 -6.753 5.868 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.130 -6.617 6.903 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.482 -5.175 7.721 1.00 0.00 H new ATOM 593 N LYS A 38 -4.196 -5.777 2.127 1.00 0.00 N ATOM 594 CA LYS A 38 -5.105 -5.440 1.036 1.00 0.00 C ATOM 595 C LYS A 38 -6.558 -5.612 1.467 1.00 0.00 C ATOM 596 O LYS A 38 -6.925 -6.633 2.048 1.00 0.00 O ATOM 597 CB LYS A 38 -4.817 -6.317 -0.183 1.00 0.00 C ATOM 598 CG LYS A 38 -5.027 -7.800 0.076 1.00 0.00 C ATOM 599 CD LYS A 38 -6.384 -8.267 -0.425 1.00 0.00 C ATOM 600 CE LYS A 38 -6.345 -8.606 -1.906 1.00 0.00 C ATOM 601 NZ LYS A 38 -7.690 -8.979 -2.426 1.00 0.00 N ATOM 0 H LYS A 38 -4.330 -6.712 2.513 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.944 -4.395 0.771 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.460 -6.005 -1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.788 -6.154 -0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.240 -8.371 -0.416 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -4.944 -7.999 1.145 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.700 -9.143 0.141 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.126 -7.488 -0.248 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.964 -7.751 -2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.650 -9.430 -2.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.649 -9.071 -3.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.984 -9.885 -2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.378 -8.241 -2.171 1.00 0.00 H new ATOM 615 N CYS A 39 -7.381 -4.610 1.178 1.00 0.00 N ATOM 616 CA CYS A 39 -8.794 -4.654 1.537 1.00 0.00 C ATOM 617 C CYS A 39 -9.577 -5.535 0.568 1.00 0.00 C ATOM 618 O CYS A 39 -9.970 -5.090 -0.511 1.00 0.00 O ATOM 619 CB CYS A 39 -9.385 -3.243 1.550 1.00 0.00 C ATOM 620 SG CYS A 39 -10.907 -3.085 2.539 1.00 0.00 S ATOM 0 H CYS A 39 -7.094 -3.758 0.696 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.873 -5.083 2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.638 -2.551 1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -9.597 -2.940 0.525 1.00 0.00 H new ATOM 625 N CYS A 40 -9.802 -6.785 0.960 1.00 0.00 N ATOM 626 CA CYS A 40 -10.541 -7.728 0.128 1.00 0.00 C ATOM 627 C CYS A 40 -11.931 -7.188 -0.198 1.00 0.00 C ATOM 628 O CYS A 40 -12.488 -6.382 0.549 1.00 0.00 O ATOM 629 CB CYS A 40 -10.636 -9.089 0.835 1.00 0.00 C ATOM 630 SG CYS A 40 -12.138 -10.055 0.454 1.00 0.00 S ATOM 0 H CYS A 40 -9.483 -7.169 1.850 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.005 -7.860 -0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.763 -9.683 0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.591 -8.926 1.912 1.00 0.00 H new ATOM 635 N GLU A 41 -12.486 -7.642 -1.319 1.00 0.00 N ATOM 636 CA GLU A 41 -13.811 -7.210 -1.752 1.00 0.00 C ATOM 637 C GLU A 41 -14.861 -7.517 -0.688 1.00 0.00 C ATOM 638 O GLU A 41 -15.188 -8.678 -0.443 1.00 0.00 O ATOM 639 CB GLU A 41 -14.188 -7.893 -3.068 1.00 0.00 C ATOM 640 CG GLU A 41 -14.978 -7.001 -4.012 1.00 0.00 C ATOM 641 CD GLU A 41 -14.816 -7.402 -5.465 1.00 0.00 C ATOM 642 OE1 GLU A 41 -14.481 -8.578 -5.722 1.00 0.00 O ATOM 643 OE2 GLU A 41 -15.025 -6.542 -6.346 1.00 0.00 O ATOM 0 H GLU A 41 -12.037 -8.311 -1.945 1.00 0.00 H new ATOM 0 HA GLU A 41 -13.781 -6.131 -1.905 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.279 -8.223 -3.570 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -14.774 -8.786 -2.850 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.034 -7.039 -3.744 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.654 -5.968 -3.886 1.00 0.00 H new ATOM 650 N TYR A 42 -15.377 -6.463 -0.054 1.00 0.00 N ATOM 651 CA TYR A 42 -16.381 -6.588 0.988 1.00 0.00 C ATOM 652 C TYR A 42 -17.370 -7.716 0.699 1.00 0.00 C ATOM 653 O TYR A 42 -17.948 -7.726 -0.409 1.00 0.00 O ATOM 654 CB TYR A 42 -17.132 -5.267 1.150 1.00 0.00 C ATOM 655 CG TYR A 42 -17.533 -4.629 -0.162 1.00 0.00 C ATOM 656 CD1 TYR A 42 -16.682 -3.744 -0.812 1.00 0.00 C ATOM 657 CD2 TYR A 42 -18.759 -4.912 -0.749 1.00 0.00 C ATOM 658 CE1 TYR A 42 -17.043 -3.159 -2.011 1.00 0.00 C ATOM 659 CE2 TYR A 42 -19.127 -4.331 -1.947 1.00 0.00 C ATOM 660 CZ TYR A 42 -18.267 -3.455 -2.574 1.00 0.00 C ATOM 661 OH TYR A 42 -18.630 -2.874 -3.767 1.00 0.00 O ATOM 662 OXT TYR A 42 -17.557 -8.579 1.582 1.00 0.00 O ATOM 0 H TYR A 42 -15.106 -5.500 -0.253 1.00 0.00 H new ATOM 0 HA TYR A 42 -15.863 -6.834 1.915 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -18.027 -5.439 1.748 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -16.506 -4.569 1.706 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -15.723 -3.509 -0.374 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -19.436 -5.598 -0.261 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -16.370 -2.474 -2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -20.084 -4.562 -2.390 1.00 0.00 H new ATOM 0 HH TYR A 42 -19.521 -3.189 -4.027 1.00 0.00 H new TER 672 TYR A 42