USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 242 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 34 TYR OH : rot 150:sc= 0 USER MOD Set 1.2: A 36 GLN : amide:sc= -0.0237 K(o=-0.024,f=0.8) USER MOD Set 2.1: A 4 GLN : amide:sc= 0.38 K(o=0.38,f=-0.28) USER MOD Set 2.2: A 15 TYR OH : rot 180:sc= 0.0044 USER MOD Single : A 1 SER N :NH3+ -104:sc= 0.0519 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 36:sc= 0.228 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.465 USER MOD Single : A 6 HIS : no HD1:sc= -1.62 X(o=-1.6,f=-1.5) USER MOD Single : A 9 GLN : amide:sc= 0.443 K(o=0.44,f=-0.95) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.019 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 134:sc= 0.538 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.202 K(o=0.2,f=-0.3) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.29 K(o=-0.29,f=-1.9) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 6:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.850 9.799 -4.384 1.00 0.00 N ATOM 2 CA SER A 1 -8.461 8.991 -3.209 1.00 0.00 C ATOM 3 C SER A 1 -7.370 9.670 -2.363 1.00 0.00 C ATOM 4 O SER A 1 -6.720 10.615 -2.813 1.00 0.00 O ATOM 5 CB SER A 1 -8.063 7.566 -3.631 1.00 0.00 C ATOM 6 OG SER A 1 -6.860 7.563 -4.374 1.00 0.00 O ATOM 0 H1 SER A 1 -9.768 10.253 -4.204 1.00 0.00 H new ATOM 0 H2 SER A 1 -8.130 10.530 -4.557 1.00 0.00 H new ATOM 0 H3 SER A 1 -8.926 9.184 -5.219 1.00 0.00 H new ATOM 0 HA SER A 1 -9.336 8.914 -2.564 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.946 6.942 -2.745 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.862 7.126 -4.228 1.00 0.00 H new ATOM 0 HG SER A 1 -6.633 6.643 -4.626 1.00 0.00 H new ATOM 14 N CYS A 2 -7.175 9.180 -1.128 1.00 0.00 N ATOM 15 CA CYS A 2 -6.231 9.722 -0.150 1.00 0.00 C ATOM 16 C CYS A 2 -4.766 9.662 -0.632 1.00 0.00 C ATOM 17 O CYS A 2 -4.400 8.803 -1.433 1.00 0.00 O ATOM 18 CB CYS A 2 -6.443 9.051 1.233 1.00 0.00 C ATOM 19 SG CYS A 2 -5.438 7.605 1.732 1.00 0.00 S ATOM 0 H CYS A 2 -7.688 8.371 -0.777 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.443 10.785 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.295 9.821 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.489 8.749 1.286 1.00 0.00 H new ATOM 24 N THR A 3 -3.919 10.566 -0.116 1.00 0.00 N ATOM 25 CA THR A 3 -2.465 10.437 -0.142 1.00 0.00 C ATOM 26 C THR A 3 -2.096 9.605 1.088 1.00 0.00 C ATOM 27 O THR A 3 -2.196 10.080 2.220 1.00 0.00 O ATOM 28 CB THR A 3 -1.770 11.812 -0.159 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.251 12.661 0.868 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.939 12.497 -1.523 1.00 0.00 C ATOM 0 H THR A 3 -4.238 11.422 0.338 1.00 0.00 H new ATOM 0 HA THR A 3 -2.124 9.946 -1.053 1.00 0.00 H new ATOM 0 HB THR A 3 -0.710 11.632 0.020 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.440 12.130 1.670 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.439 13.466 -1.508 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.498 11.873 -2.301 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.000 12.639 -1.730 1.00 0.00 H new ATOM 38 N GLN A 4 -1.761 8.331 0.856 1.00 0.00 N ATOM 39 CA GLN A 4 -1.800 7.286 1.867 1.00 0.00 C ATOM 40 C GLN A 4 -0.558 7.377 2.760 1.00 0.00 C ATOM 41 O GLN A 4 0.540 7.524 2.230 1.00 0.00 O ATOM 42 CB GLN A 4 -1.887 5.905 1.189 1.00 0.00 C ATOM 43 CG GLN A 4 -2.598 4.919 2.118 1.00 0.00 C ATOM 44 CD GLN A 4 -2.603 3.486 1.592 1.00 0.00 C ATOM 45 OE1 GLN A 4 -1.665 3.046 0.931 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.691 2.767 1.873 1.00 0.00 N ATOM 0 H GLN A 4 -1.451 7.999 -0.057 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.683 7.420 2.492 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.427 5.985 0.246 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.887 5.541 0.953 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.114 4.938 3.095 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.627 5.248 2.266 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.444 3.176 2.426 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.770 1.808 1.535 1.00 0.00 H new ATOM 55 N THR A 5 -0.689 7.264 4.094 1.00 0.00 N ATOM 56 CA THR A 5 0.468 7.281 4.984 1.00 0.00 C ATOM 57 C THR A 5 1.408 6.103 4.724 1.00 0.00 C ATOM 58 O THR A 5 1.105 5.145 4.010 1.00 0.00 O ATOM 59 CB THR A 5 0.046 7.359 6.468 1.00 0.00 C ATOM 60 OG1 THR A 5 1.145 7.386 7.361 1.00 0.00 O ATOM 61 CG2 THR A 5 -0.922 6.246 6.899 1.00 0.00 C ATOM 0 H THR A 5 -1.585 7.161 4.571 1.00 0.00 H new ATOM 0 HA THR A 5 1.028 8.189 4.759 1.00 0.00 H new ATOM 0 HB THR A 5 -0.482 8.311 6.531 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.816 7.437 8.283 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.172 6.369 7.953 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.832 6.304 6.302 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.450 5.275 6.749 1.00 0.00 H new ATOM 69 N HIS A 6 2.559 6.216 5.380 1.00 0.00 N ATOM 70 CA HIS A 6 3.552 5.161 5.520 1.00 0.00 C ATOM 71 C HIS A 6 2.901 3.993 6.264 1.00 0.00 C ATOM 72 O HIS A 6 2.207 4.205 7.259 1.00 0.00 O ATOM 73 CB HIS A 6 4.783 5.739 6.243 1.00 0.00 C ATOM 74 CG HIS A 6 5.944 4.798 6.503 1.00 0.00 C ATOM 75 ND1 HIS A 6 7.055 5.196 7.233 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.229 3.510 6.108 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.919 4.166 7.252 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.470 3.103 6.585 1.00 0.00 N ATOM 0 H HIS A 6 2.834 7.080 5.846 1.00 0.00 H new ATOM 0 HA HIS A 6 3.897 4.784 4.557 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.155 6.579 5.656 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.453 6.141 7.201 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.575 2.896 5.507 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.875 4.197 7.754 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.929 2.202 6.455 1.00 0.00 H new ATOM 86 N TRP A 7 3.069 2.785 5.711 1.00 0.00 N ATOM 87 CA TRP A 7 2.353 1.567 6.119 1.00 0.00 C ATOM 88 C TRP A 7 0.861 1.709 5.750 1.00 0.00 C ATOM 89 O TRP A 7 0.105 2.361 6.470 1.00 0.00 O ATOM 90 CB TRP A 7 2.568 1.195 7.605 1.00 0.00 C ATOM 91 CG TRP A 7 3.969 0.890 8.072 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.595 -0.311 8.040 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.890 1.776 8.769 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.822 -0.232 8.671 1.00 0.00 N ATOM 95 CE2 TRP A 7 6.059 1.043 9.137 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.833 3.130 9.152 1.00 0.00 C ATOM 97 CZ2 TRP A 7 7.123 1.634 9.846 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.879 3.735 9.883 1.00 0.00 C ATOM 99 CH2 TRP A 7 7.027 2.989 10.225 1.00 0.00 C ATOM 0 H TRP A 7 3.724 2.622 4.947 1.00 0.00 H new ATOM 0 HA TRP A 7 2.775 0.726 5.569 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.187 2.017 8.211 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.949 0.325 7.822 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.192 -1.204 7.586 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.467 -1.015 8.778 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.970 3.719 8.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 8.001 1.057 10.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.800 4.770 10.181 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.831 3.455 10.776 1.00 0.00 H new ATOM 110 N GLY A 8 0.449 1.135 4.608 1.00 0.00 N ATOM 111 CA GLY A 8 -0.842 1.381 3.968 1.00 0.00 C ATOM 112 C GLY A 8 -0.983 0.484 2.740 1.00 0.00 C ATOM 113 O GLY A 8 -0.259 0.646 1.760 1.00 0.00 O ATOM 0 H GLY A 8 1.026 0.469 4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.651 1.183 4.671 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.922 2.428 3.677 1.00 0.00 H new ATOM 117 N GLN A 9 -1.936 -0.455 2.794 1.00 0.00 N ATOM 118 CA GLN A 9 -2.256 -1.402 1.730 1.00 0.00 C ATOM 119 C GLN A 9 -2.559 -0.677 0.408 1.00 0.00 C ATOM 120 O GLN A 9 -3.086 0.432 0.412 1.00 0.00 O ATOM 121 CB GLN A 9 -3.436 -2.261 2.209 1.00 0.00 C ATOM 122 CG GLN A 9 -3.741 -3.464 1.304 1.00 0.00 C ATOM 123 CD GLN A 9 -4.804 -4.392 1.908 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.486 -4.037 2.867 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.938 -5.603 1.364 1.00 0.00 N ATOM 0 H GLN A 9 -2.527 -0.577 3.616 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.401 -2.045 1.522 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.225 -2.621 3.216 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.325 -1.634 2.275 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.083 -3.108 0.332 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.824 -4.028 1.132 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.359 -5.872 0.568 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.620 -6.260 1.744 1.00 0.00 H new ATOM 134 N CYS A 10 -2.193 -1.291 -0.723 1.00 0.00 N ATOM 135 CA CYS A 10 -2.312 -0.715 -2.066 1.00 0.00 C ATOM 136 C CYS A 10 -2.715 -1.762 -3.119 1.00 0.00 C ATOM 137 O CYS A 10 -3.346 -1.410 -4.116 1.00 0.00 O ATOM 138 CB CYS A 10 -0.993 -0.012 -2.458 1.00 0.00 C ATOM 139 SG CYS A 10 0.376 -1.070 -3.024 1.00 0.00 S ATOM 0 H CYS A 10 -1.794 -2.230 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.114 0.022 -2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.214 0.706 -3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.645 0.559 -1.597 1.00 0.00 H new ATOM 144 N GLY A 11 -2.307 -3.026 -2.919 1.00 0.00 N ATOM 145 CA GLY A 11 -2.356 -4.109 -3.893 1.00 0.00 C ATOM 146 C GLY A 11 -2.927 -5.361 -3.236 1.00 0.00 C ATOM 147 O GLY A 11 -2.180 -6.158 -2.669 1.00 0.00 O ATOM 0 H GLY A 11 -1.916 -3.327 -2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.972 -3.819 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.356 -4.311 -4.278 1.00 0.00 H new ATOM 151 N GLY A 12 -4.252 -5.530 -3.339 1.00 0.00 N ATOM 152 CA GLY A 12 -4.977 -6.707 -2.887 1.00 0.00 C ATOM 153 C GLY A 12 -6.114 -7.067 -3.843 1.00 0.00 C ATOM 154 O GLY A 12 -6.682 -6.198 -4.506 1.00 0.00 O ATOM 0 H GLY A 12 -4.861 -4.824 -3.754 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.290 -7.549 -2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.381 -6.526 -1.891 1.00 0.00 H new ATOM 158 N ILE A 13 -6.446 -8.365 -3.893 1.00 0.00 N ATOM 159 CA ILE A 13 -7.542 -8.922 -4.675 1.00 0.00 C ATOM 160 C ILE A 13 -8.839 -8.562 -3.935 1.00 0.00 C ATOM 161 O ILE A 13 -9.269 -9.287 -3.038 1.00 0.00 O ATOM 162 CB ILE A 13 -7.332 -10.443 -4.880 1.00 0.00 C ATOM 163 CG1 ILE A 13 -5.992 -10.714 -5.605 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.501 -11.050 -5.678 1.00 0.00 C ATOM 165 CD1 ILE A 13 -5.592 -12.195 -5.640 1.00 0.00 C ATOM 0 H ILE A 13 -5.936 -9.076 -3.368 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.591 -8.507 -5.682 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.299 -10.917 -3.899 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.062 -10.342 -6.627 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.203 -10.146 -5.113 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.334 -12.119 -5.811 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.433 -10.893 -5.135 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.564 -10.568 -6.654 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.643 -12.303 -6.165 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.488 -12.568 -4.621 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.361 -12.767 -6.159 1.00 0.00 H new ATOM 177 N GLY A 14 -9.411 -7.400 -4.285 1.00 0.00 N ATOM 178 CA GLY A 14 -10.527 -6.782 -3.531 1.00 0.00 C ATOM 179 C GLY A 14 -10.177 -5.327 -3.199 1.00 0.00 C ATOM 180 O GLY A 14 -10.929 -4.419 -3.552 1.00 0.00 O ATOM 0 H GLY A 14 -9.117 -6.858 -5.097 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.443 -6.821 -4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.713 -7.341 -2.614 1.00 0.00 H new ATOM 184 N TYR A 15 -9.037 -5.107 -2.519 1.00 0.00 N ATOM 185 CA TYR A 15 -8.563 -3.785 -2.108 1.00 0.00 C ATOM 186 C TYR A 15 -8.206 -2.930 -3.333 1.00 0.00 C ATOM 187 O TYR A 15 -7.529 -3.404 -4.247 1.00 0.00 O ATOM 188 CB TYR A 15 -7.350 -3.923 -1.168 1.00 0.00 C ATOM 189 CG TYR A 15 -6.941 -2.638 -0.453 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.160 -1.664 -1.121 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.334 -2.412 0.888 1.00 0.00 C ATOM 192 CE1 TYR A 15 -5.838 -0.450 -0.477 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.954 -1.224 1.552 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.254 -0.222 0.851 1.00 0.00 C ATOM 195 OH TYR A 15 -5.974 0.965 1.462 1.00 0.00 O ATOM 0 H TYR A 15 -8.412 -5.862 -2.237 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.365 -3.282 -1.568 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.574 -4.683 -0.419 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.500 -4.286 -1.746 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.810 -1.850 -2.126 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.927 -3.151 1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.272 0.305 -1.002 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -7.200 -1.084 2.594 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.333 0.956 2.374 1.00 0.00 H new ATOM 205 N SER A 16 -8.640 -1.662 -3.326 1.00 0.00 N ATOM 206 CA SER A 16 -8.296 -0.649 -4.314 1.00 0.00 C ATOM 207 C SER A 16 -7.852 0.607 -3.555 1.00 0.00 C ATOM 208 O SER A 16 -6.656 0.770 -3.310 1.00 0.00 O ATOM 209 CB SER A 16 -9.476 -0.414 -5.273 1.00 0.00 C ATOM 210 OG SER A 16 -9.726 -1.569 -6.048 1.00 0.00 O ATOM 0 H SER A 16 -9.264 -1.308 -2.601 1.00 0.00 H new ATOM 0 HA SER A 16 -7.471 -0.969 -4.950 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.368 -0.152 -4.703 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.257 0.429 -5.928 1.00 0.00 H new ATOM 0 HG SER A 16 -10.480 -1.402 -6.651 1.00 0.00 H new ATOM 216 N GLY A 17 -8.806 1.470 -3.159 1.00 0.00 N ATOM 217 CA GLY A 17 -8.584 2.625 -2.295 1.00 0.00 C ATOM 218 C GLY A 17 -7.457 3.547 -2.763 1.00 0.00 C ATOM 219 O GLY A 17 -7.101 3.585 -3.942 1.00 0.00 O ATOM 0 H GLY A 17 -9.780 1.372 -3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.507 3.201 -2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.357 2.274 -1.288 1.00 0.00 H new ATOM 223 N CYS A 18 -6.885 4.274 -1.799 1.00 0.00 N ATOM 224 CA CYS A 18 -5.660 5.024 -1.937 1.00 0.00 C ATOM 225 C CYS A 18 -4.442 4.102 -2.034 1.00 0.00 C ATOM 226 O CYS A 18 -3.820 3.785 -1.024 1.00 0.00 O ATOM 227 CB CYS A 18 -5.575 6.102 -0.847 1.00 0.00 C ATOM 228 SG CYS A 18 -6.190 5.914 0.842 1.00 0.00 S ATOM 0 H CYS A 18 -7.290 4.351 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.663 5.561 -2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.518 6.353 -0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.077 6.980 -1.253 1.00 0.00 H new ATOM 233 N LYS A 19 -4.090 3.702 -3.267 1.00 0.00 N ATOM 234 CA LYS A 19 -2.870 2.961 -3.580 1.00 0.00 C ATOM 235 C LYS A 19 -1.601 3.818 -3.416 1.00 0.00 C ATOM 236 O LYS A 19 -0.546 3.294 -3.058 1.00 0.00 O ATOM 237 CB LYS A 19 -2.971 2.322 -4.984 1.00 0.00 C ATOM 238 CG LYS A 19 -2.806 3.245 -6.194 1.00 0.00 C ATOM 239 CD LYS A 19 -3.995 4.208 -6.279 1.00 0.00 C ATOM 240 CE LYS A 19 -4.386 4.524 -7.716 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.184 3.418 -8.265 1.00 0.00 N ATOM 0 H LYS A 19 -4.663 3.892 -4.089 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.776 2.155 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.215 1.539 -5.052 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.943 1.835 -5.063 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.876 3.807 -6.110 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.739 2.654 -7.107 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.849 3.773 -5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.746 5.134 -5.761 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.958 5.451 -7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.493 4.677 -8.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.450 3.636 -9.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.624 2.542 -8.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.044 3.293 -7.693 1.00 0.00 H new ATOM 255 N THR A 20 -1.709 5.128 -3.686 1.00 0.00 N ATOM 256 CA THR A 20 -0.622 6.098 -3.716 1.00 0.00 C ATOM 257 C THR A 20 -0.116 6.391 -2.294 1.00 0.00 C ATOM 258 O THR A 20 -0.794 7.080 -1.536 1.00 0.00 O ATOM 259 CB THR A 20 -1.129 7.376 -4.425 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.495 7.065 -5.757 1.00 0.00 O ATOM 261 CG2 THR A 20 -0.093 8.510 -4.451 1.00 0.00 C ATOM 0 H THR A 20 -2.610 5.555 -3.900 1.00 0.00 H new ATOM 0 HA THR A 20 0.226 5.698 -4.271 1.00 0.00 H new ATOM 0 HB THR A 20 -1.985 7.730 -3.850 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.818 7.875 -6.205 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.514 9.376 -4.963 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.171 8.785 -3.430 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.800 8.175 -4.979 1.00 0.00 H new ATOM 269 N CYS A 21 1.095 5.912 -1.963 1.00 0.00 N ATOM 270 CA CYS A 21 1.878 6.289 -0.783 1.00 0.00 C ATOM 271 C CYS A 21 2.086 7.812 -0.645 1.00 0.00 C ATOM 272 O CYS A 21 1.867 8.572 -1.588 1.00 0.00 O ATOM 273 CB CYS A 21 3.258 5.638 -0.915 1.00 0.00 C ATOM 274 SG CYS A 21 3.392 3.892 -0.540 1.00 0.00 S ATOM 0 H CYS A 21 1.573 5.220 -2.540 1.00 0.00 H new ATOM 0 HA CYS A 21 1.328 5.955 0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.604 5.789 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.946 6.175 -0.263 1.00 0.00 H new ATOM 279 N THR A 22 2.588 8.241 0.527 1.00 0.00 N ATOM 280 CA THR A 22 3.093 9.591 0.779 1.00 0.00 C ATOM 281 C THR A 22 4.592 9.656 0.434 1.00 0.00 C ATOM 282 O THR A 22 5.215 8.649 0.093 1.00 0.00 O ATOM 283 CB THR A 22 2.790 9.997 2.239 1.00 0.00 C ATOM 284 OG1 THR A 22 3.100 11.361 2.452 1.00 0.00 O ATOM 285 CG2 THR A 22 3.536 9.146 3.278 1.00 0.00 C ATOM 0 H THR A 22 2.653 7.635 1.345 1.00 0.00 H new ATOM 0 HA THR A 22 2.587 10.313 0.138 1.00 0.00 H new ATOM 0 HB THR A 22 1.723 9.822 2.379 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.900 11.601 3.381 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.276 9.486 4.281 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.251 8.100 3.164 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.611 9.247 3.127 1.00 0.00 H new ATOM 293 N SER A 23 5.178 10.855 0.524 1.00 0.00 N ATOM 294 CA SER A 23 6.594 11.102 0.250 1.00 0.00 C ATOM 295 C SER A 23 7.501 10.282 1.182 1.00 0.00 C ATOM 296 O SER A 23 7.213 10.146 2.372 1.00 0.00 O ATOM 297 CB SER A 23 6.901 12.604 0.365 1.00 0.00 C ATOM 298 OG SER A 23 6.125 13.350 -0.551 1.00 0.00 O ATOM 0 H SER A 23 4.669 11.696 0.795 1.00 0.00 H new ATOM 0 HA SER A 23 6.803 10.779 -0.770 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.698 12.944 1.381 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.960 12.778 0.176 1.00 0.00 H new ATOM 0 HG SER A 23 6.336 14.303 -0.459 1.00 0.00 H new ATOM 304 N GLY A 24 8.583 9.717 0.621 1.00 0.00 N ATOM 305 CA GLY A 24 9.505 8.814 1.306 1.00 0.00 C ATOM 306 C GLY A 24 9.176 7.336 1.064 1.00 0.00 C ATOM 307 O GLY A 24 10.081 6.512 0.933 1.00 0.00 O ATOM 0 H GLY A 24 8.842 9.885 -0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.522 9.015 0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.478 9.017 2.377 1.00 0.00 H new ATOM 311 N THR A 25 7.878 7.012 1.018 1.00 0.00 N ATOM 312 CA THR A 25 7.333 5.667 0.837 1.00 0.00 C ATOM 313 C THR A 25 6.876 5.470 -0.619 1.00 0.00 C ATOM 314 O THR A 25 6.228 6.345 -1.191 1.00 0.00 O ATOM 315 CB THR A 25 6.210 5.406 1.847 1.00 0.00 C ATOM 316 OG1 THR A 25 5.202 6.396 1.808 1.00 0.00 O ATOM 317 CG2 THR A 25 6.765 5.362 3.273 1.00 0.00 C ATOM 0 H THR A 25 7.147 7.717 1.111 1.00 0.00 H new ATOM 0 HA THR A 25 8.112 4.930 1.031 1.00 0.00 H new ATOM 0 HB THR A 25 5.775 4.447 1.568 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.321 5.966 1.811 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.952 5.176 3.974 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.502 4.563 3.352 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.237 6.316 3.509 1.00 0.00 H new ATOM 325 N THR A 26 7.227 4.322 -1.218 1.00 0.00 N ATOM 326 CA THR A 26 6.710 3.827 -2.498 1.00 0.00 C ATOM 327 C THR A 26 6.219 2.389 -2.293 1.00 0.00 C ATOM 328 O THR A 26 6.903 1.603 -1.637 1.00 0.00 O ATOM 329 CB THR A 26 7.779 3.903 -3.603 1.00 0.00 C ATOM 330 OG1 THR A 26 8.924 3.141 -3.263 1.00 0.00 O ATOM 331 CG2 THR A 26 8.194 5.352 -3.900 1.00 0.00 C ATOM 0 H THR A 26 7.909 3.687 -0.803 1.00 0.00 H new ATOM 0 HA THR A 26 5.882 4.455 -2.827 1.00 0.00 H new ATOM 0 HB THR A 26 7.327 3.484 -4.502 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.586 3.206 -3.983 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.950 5.360 -4.685 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.323 5.920 -4.228 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.604 5.805 -2.997 1.00 0.00 H new ATOM 339 N CYS A 27 5.034 2.036 -2.820 1.00 0.00 N ATOM 340 CA CYS A 27 4.355 0.815 -2.392 1.00 0.00 C ATOM 341 C CYS A 27 5.141 -0.452 -2.760 1.00 0.00 C ATOM 342 O CYS A 27 5.534 -0.642 -3.911 1.00 0.00 O ATOM 343 CB CYS A 27 2.876 0.754 -2.807 1.00 0.00 C ATOM 344 SG CYS A 27 1.986 -0.548 -1.891 1.00 0.00 S ATOM 0 H CYS A 27 4.538 2.573 -3.531 1.00 0.00 H new ATOM 0 HA CYS A 27 4.335 0.854 -1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.404 1.719 -2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.804 0.563 -3.878 1.00 0.00 H new ATOM 349 N GLN A 28 5.381 -1.286 -1.739 1.00 0.00 N ATOM 350 CA GLN A 28 6.186 -2.499 -1.751 1.00 0.00 C ATOM 351 C GLN A 28 5.309 -3.736 -1.550 1.00 0.00 C ATOM 352 O GLN A 28 4.117 -3.639 -1.265 1.00 0.00 O ATOM 353 CB GLN A 28 7.235 -2.429 -0.622 1.00 0.00 C ATOM 354 CG GLN A 28 8.477 -1.562 -0.893 1.00 0.00 C ATOM 355 CD GLN A 28 8.931 -1.527 -2.356 1.00 0.00 C ATOM 356 OE1 GLN A 28 9.598 -2.448 -2.824 1.00 0.00 O ATOM 357 NE2 GLN A 28 8.572 -0.465 -3.084 1.00 0.00 N ATOM 0 H GLN A 28 4.984 -1.110 -0.816 1.00 0.00 H new ATOM 0 HA GLN A 28 6.682 -2.577 -2.719 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.745 -2.053 0.276 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.568 -3.443 -0.402 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.269 -0.543 -0.568 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.300 -1.930 -0.281 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.018 0.280 -2.661 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.852 -0.399 -4.063 1.00 0.00 H new ATOM 366 N TYR A 29 5.942 -4.906 -1.694 1.00 0.00 N ATOM 367 CA TYR A 29 5.301 -6.217 -1.640 1.00 0.00 C ATOM 368 C TYR A 29 5.645 -6.914 -0.319 1.00 0.00 C ATOM 369 O TYR A 29 6.819 -7.000 0.044 1.00 0.00 O ATOM 370 CB TYR A 29 5.748 -7.057 -2.848 1.00 0.00 C ATOM 371 CG TYR A 29 5.021 -8.387 -2.989 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.501 -9.538 -2.322 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.847 -8.474 -3.773 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.822 -10.768 -2.449 1.00 0.00 C ATOM 375 CE2 TYR A 29 3.182 -9.709 -3.919 1.00 0.00 C ATOM 376 CZ TYR A 29 3.668 -10.858 -3.258 1.00 0.00 C ATOM 377 OH TYR A 29 3.026 -12.054 -3.407 1.00 0.00 O ATOM 0 H TYR A 29 6.947 -4.964 -1.856 1.00 0.00 H new ATOM 0 HA TYR A 29 4.218 -6.100 -1.685 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.596 -6.475 -3.757 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.818 -7.248 -2.767 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.391 -9.475 -1.713 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.459 -7.592 -4.261 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.185 -11.641 -1.927 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.299 -9.776 -4.538 1.00 0.00 H new ATOM 0 HH TYR A 29 2.251 -11.938 -3.995 1.00 0.00 H new ATOM 387 N SER A 30 4.623 -7.449 0.367 1.00 0.00 N ATOM 388 CA SER A 30 4.765 -8.357 1.501 1.00 0.00 C ATOM 389 C SER A 30 4.090 -9.680 1.120 1.00 0.00 C ATOM 390 O SER A 30 4.780 -10.652 0.813 1.00 0.00 O ATOM 391 CB SER A 30 4.190 -7.721 2.781 1.00 0.00 C ATOM 392 OG SER A 30 4.896 -6.543 3.115 1.00 0.00 O ATOM 0 H SER A 30 3.649 -7.252 0.136 1.00 0.00 H new ATOM 0 HA SER A 30 5.813 -8.555 1.725 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.135 -7.489 2.635 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.250 -8.432 3.605 1.00 0.00 H new ATOM 0 HG SER A 30 4.515 -6.153 3.929 1.00 0.00 H new ATOM 398 N ASN A 31 2.748 -9.705 1.119 1.00 0.00 N ATOM 399 CA ASN A 31 1.912 -10.793 0.610 1.00 0.00 C ATOM 400 C ASN A 31 1.311 -10.419 -0.759 1.00 0.00 C ATOM 401 O ASN A 31 1.364 -9.264 -1.185 1.00 0.00 O ATOM 402 CB ASN A 31 0.830 -11.118 1.660 1.00 0.00 C ATOM 403 CG ASN A 31 -0.001 -12.371 1.348 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.513 -13.349 0.808 1.00 0.00 O ATOM 405 ND2 ASN A 31 -1.292 -12.349 1.689 1.00 0.00 N ATOM 0 H ASN A 31 2.196 -8.932 1.490 1.00 0.00 H new ATOM 0 HA ASN A 31 2.513 -11.688 0.448 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.310 -11.247 2.630 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.158 -10.264 1.748 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.883 -13.160 1.503 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.687 -11.522 2.136 1.00 0.00 H new ATOM 412 N ASP A 32 0.701 -11.409 -1.430 1.00 0.00 N ATOM 413 CA ASP A 32 -0.126 -11.241 -2.623 1.00 0.00 C ATOM 414 C ASP A 32 -1.278 -10.264 -2.349 1.00 0.00 C ATOM 415 O ASP A 32 -1.442 -9.280 -3.071 1.00 0.00 O ATOM 416 CB ASP A 32 -0.655 -12.617 -3.072 1.00 0.00 C ATOM 417 CG ASP A 32 -1.599 -12.523 -4.273 1.00 0.00 C ATOM 418 OD1 ASP A 32 -2.793 -12.771 -4.122 1.00 0.00 O ATOM 419 OD2 ASP A 32 -1.030 -12.151 -5.457 1.00 0.00 O ATOM 0 H ASP A 32 0.777 -12.384 -1.140 1.00 0.00 H new ATOM 0 HA ASP A 32 0.477 -10.817 -3.426 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.187 -13.260 -3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.177 -13.090 -2.240 1.00 0.00 H new ATOM 425 N TYR A 33 -2.070 -10.549 -1.306 1.00 0.00 N ATOM 426 CA TYR A 33 -3.233 -9.763 -0.910 1.00 0.00 C ATOM 427 C TYR A 33 -2.828 -8.447 -0.224 1.00 0.00 C ATOM 428 O TYR A 33 -3.562 -7.468 -0.338 1.00 0.00 O ATOM 429 CB TYR A 33 -4.175 -10.605 -0.027 1.00 0.00 C ATOM 430 CG TYR A 33 -4.781 -11.815 -0.727 1.00 0.00 C ATOM 431 CD1 TYR A 33 -4.042 -13.016 -0.840 1.00 0.00 C ATOM 432 CD2 TYR A 33 -6.077 -11.739 -1.287 1.00 0.00 C ATOM 433 CE1 TYR A 33 -4.590 -14.127 -1.514 1.00 0.00 C ATOM 434 CE2 TYR A 33 -6.637 -12.861 -1.935 1.00 0.00 C ATOM 435 CZ TYR A 33 -5.889 -14.051 -2.061 1.00 0.00 C ATOM 436 OH TYR A 33 -6.425 -15.125 -2.713 1.00 0.00 O ATOM 0 H TYR A 33 -1.910 -11.355 -0.702 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.776 -9.485 -1.813 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.623 -10.946 0.849 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.982 -9.967 0.333 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.054 -13.082 -0.408 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.640 -10.820 -1.219 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.016 -15.036 -1.612 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -7.639 -12.809 -2.335 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.327 -14.901 -3.025 1.00 0.00 H new ATOM 446 N TYR A 34 -1.694 -8.417 0.498 1.00 0.00 N ATOM 447 CA TYR A 34 -1.215 -7.256 1.244 1.00 0.00 C ATOM 448 C TYR A 34 0.083 -6.734 0.611 1.00 0.00 C ATOM 449 O TYR A 34 1.172 -7.134 1.022 1.00 0.00 O ATOM 450 CB TYR A 34 -1.057 -7.643 2.732 1.00 0.00 C ATOM 451 CG TYR A 34 -0.908 -6.468 3.686 1.00 0.00 C ATOM 452 CD1 TYR A 34 -2.029 -5.655 3.967 1.00 0.00 C ATOM 453 CD2 TYR A 34 0.298 -6.263 4.395 1.00 0.00 C ATOM 454 CE1 TYR A 34 -1.948 -4.643 4.945 1.00 0.00 C ATOM 455 CE2 TYR A 34 0.371 -5.267 5.393 1.00 0.00 C ATOM 456 CZ TYR A 34 -0.750 -4.453 5.665 1.00 0.00 C ATOM 457 OH TYR A 34 -0.680 -3.492 6.632 1.00 0.00 O ATOM 0 H TYR A 34 -1.075 -9.224 0.576 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.934 -6.438 1.198 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.924 -8.230 3.034 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -0.184 -8.288 2.834 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.953 -5.810 3.430 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.164 -6.869 4.173 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -2.803 -4.013 5.143 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.286 -5.128 5.949 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.044 -3.770 7.324 1.00 0.00 H new ATOM 467 N SER A 35 -0.034 -5.822 -0.370 1.00 0.00 N ATOM 468 CA SER A 35 1.091 -5.046 -0.903 1.00 0.00 C ATOM 469 C SER A 35 1.090 -3.706 -0.148 1.00 0.00 C ATOM 470 O SER A 35 0.215 -2.875 -0.383 1.00 0.00 O ATOM 471 CB SER A 35 0.976 -4.873 -2.434 1.00 0.00 C ATOM 472 OG SER A 35 2.086 -4.186 -2.968 1.00 0.00 O ATOM 0 H SER A 35 -0.924 -5.603 -0.818 1.00 0.00 H new ATOM 0 HA SER A 35 2.041 -5.558 -0.749 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.893 -5.852 -2.905 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.063 -4.327 -2.671 1.00 0.00 H new ATOM 0 HG SER A 35 2.752 -4.044 -2.264 1.00 0.00 H new ATOM 478 N GLN A 36 2.025 -3.531 0.801 1.00 0.00 N ATOM 479 CA GLN A 36 2.023 -2.456 1.797 1.00 0.00 C ATOM 480 C GLN A 36 2.902 -1.267 1.384 1.00 0.00 C ATOM 481 O GLN A 36 3.959 -1.452 0.782 1.00 0.00 O ATOM 482 CB GLN A 36 2.493 -3.032 3.144 1.00 0.00 C ATOM 483 CG GLN A 36 2.336 -2.012 4.284 1.00 0.00 C ATOM 484 CD GLN A 36 2.622 -2.610 5.661 1.00 0.00 C ATOM 485 OE1 GLN A 36 3.442 -3.516 5.800 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.945 -2.097 6.692 1.00 0.00 N ATOM 0 H GLN A 36 2.826 -4.155 0.896 1.00 0.00 H new ATOM 0 HA GLN A 36 1.007 -2.071 1.882 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.919 -3.929 3.376 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.538 -3.333 3.066 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.011 -1.174 4.110 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.322 -1.613 4.270 1.00 0.00 H new ATOM 0 HE21 GLN A 36 1.273 -1.346 6.537 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.100 -2.457 7.634 1.00 0.00 H new ATOM 495 N CYS A 37 2.481 -0.048 1.761 1.00 0.00 N ATOM 496 CA CYS A 37 3.218 1.196 1.565 1.00 0.00 C ATOM 497 C CYS A 37 4.446 1.246 2.486 1.00 0.00 C ATOM 498 O CYS A 37 4.281 1.187 3.698 1.00 0.00 O ATOM 499 CB CYS A 37 2.295 2.409 1.766 1.00 0.00 C ATOM 500 SG CYS A 37 3.115 3.965 1.470 1.00 0.00 S ATOM 0 H CYS A 37 1.585 0.095 2.227 1.00 0.00 H new ATOM 0 HA CYS A 37 3.581 1.233 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.439 2.322 1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.906 2.398 2.784 1.00 0.00 H new ATOM 505 N LEU A 38 5.666 1.341 1.927 1.00 0.00 N ATOM 506 CA LEU A 38 6.934 1.227 2.662 1.00 0.00 C ATOM 507 C LEU A 38 8.038 2.078 2.017 1.00 0.00 C ATOM 508 O LEU A 38 8.920 2.532 2.779 1.00 0.00 O ATOM 509 CB LEU A 38 7.396 -0.245 2.751 1.00 0.00 C ATOM 510 CG LEU A 38 6.467 -1.193 3.538 1.00 0.00 C ATOM 511 CD1 LEU A 38 7.000 -2.633 3.469 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.340 -0.791 5.020 1.00 0.00 C ATOM 513 OXT LEU A 38 8.014 2.242 0.779 1.00 0.00 O ATOM 0 H LEU A 38 5.798 1.503 0.929 1.00 0.00 H new ATOM 0 HA LEU A 38 6.753 1.602 3.669 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.507 -0.633 1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.384 -0.269 3.212 1.00 0.00 H new ATOM 0 HG LEU A 38 5.482 -1.123 3.076 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.337 -3.294 4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.042 -2.956 2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.000 -2.672 3.902 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.676 -1.489 5.531 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.323 -0.816 5.489 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.931 0.217 5.090 1.00 0.00 H new TER 525 LEU A 38