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 -165:sc= 0.339 USER MOD Set 1.2: A 36 GLN : amide:sc= 0.296 K(o=0.63,f=-0.21) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.897 USER MOD Set 2.2: A 28 GLN : amide:sc= 0.786 K(o=1.7,f=-1.6!) USER MOD Set 3.1: A 4 GLN : amide:sc= -0.301 K(o=0.39,f=-1.8) USER MOD Set 3.2: A 15 TYR OH : rot -8:sc= 0.691 USER MOD Single : A 1 SER N :NH3+ -113:sc= 0.0284 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 41:sc= 0.269 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.47 USER MOD Single : A 6 HIS : no HD1:sc= -1.82 K(o=-1.8,f=-1.2) USER MOD Single : A 9 GLN : amide:sc= 0.482 K(o=0.48,f=-0.43) USER MOD Single : A 16 SER OG : rot 55:sc= 0.0642 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= 0.00856 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -3:sc= 0.961 USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.251 K(o=-0.25,f=-1.8) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -114:sc= 0.902 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -10.485 10.316 -3.261 1.00 0.00 N ATOM 2 CA SER A 1 -9.428 9.292 -3.134 1.00 0.00 C ATOM 3 C SER A 1 -8.269 9.759 -2.247 1.00 0.00 C ATOM 4 O SER A 1 -8.013 10.956 -2.111 1.00 0.00 O ATOM 5 CB SER A 1 -8.916 8.843 -4.512 1.00 0.00 C ATOM 6 OG SER A 1 -9.965 8.305 -5.291 1.00 0.00 O ATOM 0 H1 SER A 1 -11.351 9.981 -2.793 1.00 0.00 H new ATOM 0 H2 SER A 1 -10.168 11.199 -2.812 1.00 0.00 H new ATOM 0 H3 SER A 1 -10.681 10.490 -4.268 1.00 0.00 H new ATOM 0 HA SER A 1 -9.883 8.432 -2.642 1.00 0.00 H new ATOM 0 HB2 SER A 1 -8.470 9.691 -5.032 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.131 8.097 -4.387 1.00 0.00 H new ATOM 0 HG SER A 1 -9.616 8.028 -6.164 1.00 0.00 H new ATOM 14 N CYS A 2 -7.576 8.782 -1.645 1.00 0.00 N ATOM 15 CA CYS A 2 -6.480 8.961 -0.698 1.00 0.00 C ATOM 16 C CYS A 2 -5.116 8.774 -1.396 1.00 0.00 C ATOM 17 O CYS A 2 -4.987 7.993 -2.338 1.00 0.00 O ATOM 18 CB CYS A 2 -6.671 8.052 0.553 1.00 0.00 C ATOM 19 SG CYS A 2 -7.832 6.630 0.511 1.00 0.00 S ATOM 0 H CYS A 2 -7.780 7.798 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.493 9.986 -0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.690 7.657 0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.984 8.698 1.374 1.00 0.00 H new ATOM 24 N THR A 3 -4.089 9.494 -0.917 1.00 0.00 N ATOM 25 CA THR A 3 -2.677 9.170 -1.083 1.00 0.00 C ATOM 26 C THR A 3 -2.264 8.559 0.257 1.00 0.00 C ATOM 27 O THR A 3 -2.288 9.253 1.276 1.00 0.00 O ATOM 28 CB THR A 3 -1.857 10.430 -1.425 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.112 11.494 -0.525 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.130 10.900 -2.861 1.00 0.00 C ATOM 0 H THR A 3 -4.234 10.351 -0.383 1.00 0.00 H new ATOM 0 HA THR A 3 -2.498 8.482 -1.909 1.00 0.00 H new ATOM 0 HB THR A 3 -0.808 10.147 -1.333 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.180 11.142 0.387 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.537 11.790 -3.071 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.858 10.109 -3.560 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.189 11.135 -2.972 1.00 0.00 H new ATOM 38 N GLN A 4 -1.980 7.248 0.284 1.00 0.00 N ATOM 39 CA GLN A 4 -2.004 6.487 1.529 1.00 0.00 C ATOM 40 C GLN A 4 -0.755 6.826 2.360 1.00 0.00 C ATOM 41 O GLN A 4 0.315 7.036 1.788 1.00 0.00 O ATOM 42 CB GLN A 4 -2.164 4.962 1.286 1.00 0.00 C ATOM 43 CG GLN A 4 -3.306 4.448 2.187 1.00 0.00 C ATOM 44 CD GLN A 4 -3.494 2.933 2.345 1.00 0.00 C ATOM 45 OE1 GLN A 4 -3.593 2.458 3.473 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.639 2.152 1.270 1.00 0.00 N ATOM 0 H GLN A 4 -1.733 6.701 -0.541 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.886 6.779 2.099 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.389 4.766 0.238 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.235 4.441 1.516 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.157 4.868 3.182 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.240 4.859 1.804 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.556 2.551 0.335 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.833 1.157 1.385 1.00 0.00 H new ATOM 55 N THR A 5 -0.872 6.886 3.698 1.00 0.00 N ATOM 56 CA THR A 5 0.254 7.193 4.575 1.00 0.00 C ATOM 57 C THR A 5 1.336 6.116 4.499 1.00 0.00 C ATOM 58 O THR A 5 1.186 5.062 3.877 1.00 0.00 O ATOM 59 CB THR A 5 -0.221 7.444 6.027 1.00 0.00 C ATOM 60 OG1 THR A 5 0.827 7.716 6.940 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.101 6.324 6.607 1.00 0.00 C ATOM 0 H THR A 5 -1.749 6.723 4.193 1.00 0.00 H new ATOM 0 HA THR A 5 0.709 8.118 4.222 1.00 0.00 H new ATOM 0 HB THR A 5 -0.831 8.341 5.919 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.452 7.865 7.833 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.390 6.579 7.627 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.995 6.210 5.994 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.542 5.388 6.612 1.00 0.00 H new ATOM 69 N HIS A 6 2.427 6.418 5.200 1.00 0.00 N ATOM 70 CA HIS A 6 3.471 5.460 5.526 1.00 0.00 C ATOM 71 C HIS A 6 2.835 4.331 6.341 1.00 0.00 C ATOM 72 O HIS A 6 2.102 4.595 7.294 1.00 0.00 O ATOM 73 CB HIS A 6 4.627 6.165 6.254 1.00 0.00 C ATOM 74 CG HIS A 6 5.786 5.284 6.682 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.770 5.732 7.552 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.169 4.002 6.353 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.658 4.735 7.708 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.345 3.647 7.004 1.00 0.00 N ATOM 0 H HIS A 6 2.610 7.354 5.562 1.00 0.00 H new ATOM 0 HA HIS A 6 3.909 5.024 4.628 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.015 6.949 5.603 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.225 6.656 7.140 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.626 3.357 5.678 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.533 4.808 8.337 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.850 2.762 6.955 1.00 0.00 H new ATOM 86 N TRP A 7 3.046 3.093 5.874 1.00 0.00 N ATOM 87 CA TRP A 7 2.291 1.898 6.266 1.00 0.00 C ATOM 88 C TRP A 7 0.818 2.069 5.835 1.00 0.00 C ATOM 89 O TRP A 7 0.038 2.697 6.550 1.00 0.00 O ATOM 90 CB TRP A 7 2.430 1.552 7.766 1.00 0.00 C ATOM 91 CG TRP A 7 3.803 1.267 8.323 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.421 0.064 8.390 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.681 2.183 9.035 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.607 0.171 9.092 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.823 1.468 9.507 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.601 3.551 9.359 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.844 2.093 10.251 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.591 4.185 10.140 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.718 3.458 10.578 1.00 0.00 C ATOM 0 H TRP A 7 3.773 2.890 5.188 1.00 0.00 H new ATOM 0 HA TRP A 7 2.718 1.040 5.747 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.008 2.380 8.336 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.807 0.680 7.962 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.041 -0.849 7.957 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.239 -0.607 9.278 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.762 4.129 9.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.712 1.533 10.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.486 5.227 10.403 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.483 3.947 11.163 1.00 0.00 H new ATOM 110 N GLY A 8 0.442 1.534 4.662 1.00 0.00 N ATOM 111 CA GLY A 8 -0.873 1.691 4.049 1.00 0.00 C ATOM 112 C GLY A 8 -1.046 0.590 3.005 1.00 0.00 C ATOM 113 O GLY A 8 -0.195 0.434 2.128 1.00 0.00 O ATOM 0 H GLY A 8 1.072 0.962 4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.655 1.625 4.805 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.961 2.673 3.584 1.00 0.00 H new ATOM 117 N GLN A 9 -2.135 -0.186 3.118 1.00 0.00 N ATOM 118 CA GLN A 9 -2.394 -1.355 2.291 1.00 0.00 C ATOM 119 C GLN A 9 -2.710 -0.939 0.853 1.00 0.00 C ATOM 120 O GLN A 9 -3.849 -0.607 0.521 1.00 0.00 O ATOM 121 CB GLN A 9 -3.527 -2.191 2.890 1.00 0.00 C ATOM 122 CG GLN A 9 -3.731 -3.479 2.080 1.00 0.00 C ATOM 123 CD GLN A 9 -4.695 -4.465 2.747 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.482 -4.093 3.616 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.641 -5.736 2.340 1.00 0.00 N ATOM 0 H GLN A 9 -2.869 -0.007 3.803 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.496 -1.973 2.268 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.296 -2.439 3.926 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.449 -1.610 2.900 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.111 -3.222 1.091 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.767 -3.966 1.935 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.977 -6.012 1.617 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.264 -6.430 2.752 1.00 0.00 H new ATOM 134 N CYS A 10 -1.679 -0.998 0.010 1.00 0.00 N ATOM 135 CA CYS A 10 -1.742 -0.744 -1.423 1.00 0.00 C ATOM 136 C CYS A 10 -2.047 -2.036 -2.203 1.00 0.00 C ATOM 137 O CYS A 10 -2.568 -1.965 -3.316 1.00 0.00 O ATOM 138 CB CYS A 10 -0.432 -0.076 -1.879 1.00 0.00 C ATOM 139 SG CYS A 10 1.102 -0.998 -1.547 1.00 0.00 S ATOM 0 H CYS A 10 -0.738 -1.235 0.324 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.563 -0.060 -1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.496 0.106 -2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.358 0.897 -1.394 1.00 0.00 H new ATOM 144 N GLY A 11 -1.761 -3.207 -1.608 1.00 0.00 N ATOM 145 CA GLY A 11 -2.106 -4.530 -2.112 1.00 0.00 C ATOM 146 C GLY A 11 -3.600 -4.815 -1.920 1.00 0.00 C ATOM 147 O GLY A 11 -4.397 -3.897 -1.733 1.00 0.00 O ATOM 0 H GLY A 11 -1.259 -3.249 -0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.851 -4.599 -3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.518 -5.286 -1.593 1.00 0.00 H new ATOM 151 N GLY A 12 -3.975 -6.101 -1.917 1.00 0.00 N ATOM 152 CA GLY A 12 -5.312 -6.541 -1.543 1.00 0.00 C ATOM 153 C GLY A 12 -6.274 -6.408 -2.721 1.00 0.00 C ATOM 154 O GLY A 12 -6.682 -5.295 -3.058 1.00 0.00 O ATOM 0 H GLY A 12 -3.350 -6.865 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.279 -7.578 -1.210 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.674 -5.948 -0.703 1.00 0.00 H new ATOM 158 N ILE A 13 -6.654 -7.546 -3.322 1.00 0.00 N ATOM 159 CA ILE A 13 -7.669 -7.631 -4.366 1.00 0.00 C ATOM 160 C ILE A 13 -9.023 -7.330 -3.705 1.00 0.00 C ATOM 161 O ILE A 13 -9.635 -8.211 -3.100 1.00 0.00 O ATOM 162 CB ILE A 13 -7.613 -9.008 -5.072 1.00 0.00 C ATOM 163 CG1 ILE A 13 -6.220 -9.230 -5.707 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.712 -9.109 -6.147 1.00 0.00 C ATOM 165 CD1 ILE A 13 -6.018 -10.640 -6.279 1.00 0.00 C ATOM 0 H ILE A 13 -6.249 -8.452 -3.084 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.498 -6.902 -5.158 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.785 -9.785 -4.327 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.074 -8.500 -6.503 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.454 -9.040 -4.955 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.657 -10.083 -6.633 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.690 -8.991 -5.680 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.567 -8.325 -6.890 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.019 -10.719 -6.707 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.131 -11.375 -5.482 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.761 -10.828 -7.055 1.00 0.00 H new ATOM 177 N GLY A 14 -9.444 -6.061 -3.786 1.00 0.00 N ATOM 178 CA GLY A 14 -10.624 -5.539 -3.062 1.00 0.00 C ATOM 179 C GLY A 14 -10.335 -4.095 -2.649 1.00 0.00 C ATOM 180 O GLY A 14 -10.974 -3.173 -3.158 1.00 0.00 O ATOM 0 H GLY A 14 -8.976 -5.358 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.509 -5.582 -3.697 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.832 -6.151 -2.184 1.00 0.00 H new ATOM 184 N TYR A 15 -9.349 -3.898 -1.756 1.00 0.00 N ATOM 185 CA TYR A 15 -8.838 -2.578 -1.386 1.00 0.00 C ATOM 186 C TYR A 15 -7.725 -2.187 -2.366 1.00 0.00 C ATOM 187 O TYR A 15 -6.546 -2.218 -2.018 1.00 0.00 O ATOM 188 CB TYR A 15 -8.366 -2.552 0.084 1.00 0.00 C ATOM 189 CG TYR A 15 -7.797 -1.229 0.611 1.00 0.00 C ATOM 190 CD1 TYR A 15 -7.938 -0.014 -0.107 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.105 -1.218 1.845 1.00 0.00 C ATOM 192 CE1 TYR A 15 -7.385 1.182 0.395 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.599 -0.008 2.372 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.796 1.201 1.674 1.00 0.00 C ATOM 195 OH TYR A 15 -6.435 2.389 2.238 1.00 0.00 O ATOM 0 H TYR A 15 -8.883 -4.663 -1.269 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.637 -1.840 -1.456 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.209 -2.833 0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.604 -3.322 0.208 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.473 -0.005 -1.045 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -6.962 -2.141 2.388 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -7.413 2.082 -0.201 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.062 -0.010 3.309 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.536 3.108 1.580 1.00 0.00 H new ATOM 205 N SER A 16 -8.117 -1.774 -3.577 1.00 0.00 N ATOM 206 CA SER A 16 -7.245 -1.137 -4.556 1.00 0.00 C ATOM 207 C SER A 16 -7.836 0.227 -4.949 1.00 0.00 C ATOM 208 O SER A 16 -7.905 0.566 -6.131 1.00 0.00 O ATOM 209 CB SER A 16 -7.025 -2.083 -5.750 1.00 0.00 C ATOM 210 OG SER A 16 -6.396 -3.281 -5.338 1.00 0.00 O ATOM 0 H SER A 16 -9.077 -1.879 -3.907 1.00 0.00 H new ATOM 0 HA SER A 16 -6.259 -0.944 -4.134 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.982 -2.313 -6.218 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.413 -1.587 -6.504 1.00 0.00 H new ATOM 0 HG SER A 16 -6.916 -3.692 -4.616 1.00 0.00 H new ATOM 216 N GLY A 17 -8.235 1.018 -3.938 1.00 0.00 N ATOM 217 CA GLY A 17 -8.695 2.391 -4.074 1.00 0.00 C ATOM 218 C GLY A 17 -7.475 3.305 -4.029 1.00 0.00 C ATOM 219 O GLY A 17 -6.938 3.657 -5.079 1.00 0.00 O ATOM 0 H GLY A 17 -8.242 0.696 -2.970 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.234 2.521 -5.013 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.388 2.642 -3.271 1.00 0.00 H new ATOM 223 N CYS A 18 -7.020 3.650 -2.814 1.00 0.00 N ATOM 224 CA CYS A 18 -5.777 4.358 -2.569 1.00 0.00 C ATOM 225 C CYS A 18 -4.624 3.370 -2.388 1.00 0.00 C ATOM 226 O CYS A 18 -4.625 2.557 -1.465 1.00 0.00 O ATOM 227 CB CYS A 18 -5.943 5.355 -1.419 1.00 0.00 C ATOM 228 SG CYS A 18 -6.711 4.949 0.162 1.00 0.00 S ATOM 0 H CYS A 18 -7.530 3.433 -1.958 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.515 4.958 -3.440 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.943 5.722 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.505 6.196 -1.824 1.00 0.00 H new ATOM 233 N LYS A 19 -3.657 3.460 -3.313 1.00 0.00 N ATOM 234 CA LYS A 19 -2.433 2.672 -3.411 1.00 0.00 C ATOM 235 C LYS A 19 -1.184 3.573 -3.406 1.00 0.00 C ATOM 236 O LYS A 19 -0.098 3.096 -3.076 1.00 0.00 O ATOM 237 CB LYS A 19 -2.461 1.759 -4.661 1.00 0.00 C ATOM 238 CG LYS A 19 -2.532 2.439 -6.038 1.00 0.00 C ATOM 239 CD LYS A 19 -3.962 2.873 -6.396 1.00 0.00 C ATOM 240 CE LYS A 19 -4.076 3.276 -7.867 1.00 0.00 C ATOM 241 NZ LYS A 19 -3.310 4.499 -8.162 1.00 0.00 N ATOM 0 H LYS A 19 -3.722 4.142 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.378 2.032 -2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.568 1.134 -4.641 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.319 1.092 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.877 3.310 -6.046 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.160 1.754 -6.800 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.654 2.057 -6.187 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.257 3.711 -5.765 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.716 2.462 -8.496 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.124 3.434 -8.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.413 4.739 -9.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.670 5.283 -7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.305 4.340 -7.945 1.00 0.00 H new ATOM 255 N THR A 20 -1.330 4.856 -3.787 1.00 0.00 N ATOM 256 CA THR A 20 -0.257 5.832 -3.938 1.00 0.00 C ATOM 257 C THR A 20 0.300 6.220 -2.560 1.00 0.00 C ATOM 258 O THR A 20 -0.189 7.149 -1.920 1.00 0.00 O ATOM 259 CB THR A 20 -0.776 7.051 -4.733 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.314 6.630 -5.973 1.00 0.00 O ATOM 261 CG2 THR A 20 0.336 8.076 -5.006 1.00 0.00 C ATOM 0 H THR A 20 -2.245 5.249 -4.006 1.00 0.00 H new ATOM 0 HA THR A 20 0.568 5.399 -4.504 1.00 0.00 H new ATOM 0 HB THR A 20 -1.545 7.525 -4.123 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.642 7.409 -6.469 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.073 8.916 -5.567 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.741 8.434 -4.060 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.130 7.605 -5.585 1.00 0.00 H new ATOM 269 N CYS A 21 1.348 5.508 -2.127 1.00 0.00 N ATOM 270 CA CYS A 21 2.115 5.739 -0.904 1.00 0.00 C ATOM 271 C CYS A 21 2.689 7.165 -0.882 1.00 0.00 C ATOM 272 O CYS A 21 3.074 7.686 -1.931 1.00 0.00 O ATOM 273 CB CYS A 21 3.219 4.679 -0.865 1.00 0.00 C ATOM 274 SG CYS A 21 2.602 2.973 -0.915 1.00 0.00 S ATOM 0 H CYS A 21 1.701 4.709 -2.654 1.00 0.00 H new ATOM 0 HA CYS A 21 1.483 5.653 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.891 4.837 -1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.808 4.815 0.042 1.00 0.00 H new ATOM 279 N THR A 22 2.725 7.811 0.297 1.00 0.00 N ATOM 280 CA THR A 22 3.101 9.221 0.422 1.00 0.00 C ATOM 281 C THR A 22 4.609 9.417 0.186 1.00 0.00 C ATOM 282 O THR A 22 5.358 8.454 0.034 1.00 0.00 O ATOM 283 CB THR A 22 2.611 9.780 1.775 1.00 0.00 C ATOM 284 OG1 THR A 22 2.730 11.189 1.804 1.00 0.00 O ATOM 285 CG2 THR A 22 3.360 9.190 2.976 1.00 0.00 C ATOM 0 H THR A 22 2.494 7.367 1.186 1.00 0.00 H new ATOM 0 HA THR A 22 2.605 9.799 -0.357 1.00 0.00 H new ATOM 0 HB THR A 22 1.565 9.487 1.861 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.413 11.526 2.668 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.969 9.623 3.897 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.221 8.109 2.996 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.422 9.418 2.890 1.00 0.00 H new ATOM 293 N SER A 23 5.052 10.679 0.141 1.00 0.00 N ATOM 294 CA SER A 23 6.445 11.047 -0.107 1.00 0.00 C ATOM 295 C SER A 23 7.382 10.399 0.926 1.00 0.00 C ATOM 296 O SER A 23 7.155 10.523 2.130 1.00 0.00 O ATOM 297 CB SER A 23 6.584 12.578 -0.124 1.00 0.00 C ATOM 298 OG SER A 23 7.902 12.956 -0.462 1.00 0.00 O ATOM 0 H SER A 23 4.440 11.484 0.278 1.00 0.00 H new ATOM 0 HA SER A 23 6.743 10.667 -1.084 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.883 13.004 -0.842 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.324 12.983 0.854 1.00 0.00 H new ATOM 0 HG SER A 23 7.970 13.934 -0.469 1.00 0.00 H new ATOM 304 N GLY A 24 8.406 9.681 0.437 1.00 0.00 N ATOM 305 CA GLY A 24 9.303 8.848 1.232 1.00 0.00 C ATOM 306 C GLY A 24 8.996 7.352 1.067 1.00 0.00 C ATOM 307 O GLY A 24 9.921 6.540 1.067 1.00 0.00 O ATOM 0 H GLY A 24 8.634 9.669 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.334 9.041 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.216 9.122 2.283 1.00 0.00 H new ATOM 311 N THR A 25 7.708 6.989 0.948 1.00 0.00 N ATOM 312 CA THR A 25 7.216 5.611 0.889 1.00 0.00 C ATOM 313 C THR A 25 6.769 5.237 -0.529 1.00 0.00 C ATOM 314 O THR A 25 6.145 6.039 -1.225 1.00 0.00 O ATOM 315 CB THR A 25 6.092 5.388 1.911 1.00 0.00 C ATOM 316 OG1 THR A 25 5.016 6.289 1.745 1.00 0.00 O ATOM 317 CG2 THR A 25 6.662 5.523 3.326 1.00 0.00 C ATOM 0 H THR A 25 6.957 7.676 0.888 1.00 0.00 H new ATOM 0 HA THR A 25 8.041 4.949 1.152 1.00 0.00 H new ATOM 0 HB THR A 25 5.697 4.385 1.749 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.227 6.923 1.028 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.867 5.365 4.055 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.444 4.779 3.476 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.081 6.521 3.456 1.00 0.00 H new ATOM 325 N THR A 26 7.086 4.000 -0.935 1.00 0.00 N ATOM 326 CA THR A 26 6.597 3.340 -2.143 1.00 0.00 C ATOM 327 C THR A 26 5.999 1.967 -1.785 1.00 0.00 C ATOM 328 O THR A 26 6.300 1.397 -0.735 1.00 0.00 O ATOM 329 CB THR A 26 7.696 3.271 -3.225 1.00 0.00 C ATOM 330 OG1 THR A 26 8.902 2.734 -2.734 1.00 0.00 O ATOM 331 CG2 THR A 26 8.000 4.658 -3.804 1.00 0.00 C ATOM 0 H THR A 26 7.722 3.408 -0.401 1.00 0.00 H new ATOM 0 HA THR A 26 5.793 3.932 -2.581 1.00 0.00 H new ATOM 0 HB THR A 26 7.300 2.615 -4.001 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.566 2.709 -3.454 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.778 4.573 -4.563 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.097 5.070 -4.255 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.341 5.318 -3.007 1.00 0.00 H new ATOM 339 N CYS A 27 5.117 1.461 -2.661 1.00 0.00 N ATOM 340 CA CYS A 27 4.307 0.264 -2.450 1.00 0.00 C ATOM 341 C CYS A 27 5.177 -1.000 -2.564 1.00 0.00 C ATOM 342 O CYS A 27 5.381 -1.527 -3.658 1.00 0.00 O ATOM 343 CB CYS A 27 3.120 0.283 -3.432 1.00 0.00 C ATOM 344 SG CYS A 27 2.020 -1.159 -3.361 1.00 0.00 S ATOM 0 H CYS A 27 4.946 1.895 -3.568 1.00 0.00 H new ATOM 0 HA CYS A 27 3.895 0.252 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.528 1.178 -3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.512 0.369 -4.446 1.00 0.00 H new ATOM 349 N GLN A 28 5.684 -1.471 -1.415 1.00 0.00 N ATOM 350 CA GLN A 28 6.550 -2.639 -1.251 1.00 0.00 C ATOM 351 C GLN A 28 5.707 -3.907 -1.063 1.00 0.00 C ATOM 352 O GLN A 28 4.738 -3.909 -0.308 1.00 0.00 O ATOM 353 CB GLN A 28 7.501 -2.402 -0.058 1.00 0.00 C ATOM 354 CG GLN A 28 8.863 -1.800 -0.457 1.00 0.00 C ATOM 355 CD GLN A 28 8.817 -0.576 -1.388 1.00 0.00 C ATOM 356 OE1 GLN A 28 8.347 -0.662 -2.520 1.00 0.00 O ATOM 357 NE2 GLN A 28 9.351 0.573 -0.962 1.00 0.00 N ATOM 0 H GLN A 28 5.486 -1.016 -0.524 1.00 0.00 H new ATOM 0 HA GLN A 28 7.152 -2.783 -2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.015 -1.736 0.655 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.669 -3.349 0.454 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.393 -1.519 0.453 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.453 -2.578 -0.942 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.739 0.637 -0.021 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.370 1.386 -1.578 1.00 0.00 H new ATOM 366 N TYR A 29 6.090 -4.980 -1.769 1.00 0.00 N ATOM 367 CA TYR A 29 5.345 -6.230 -1.890 1.00 0.00 C ATOM 368 C TYR A 29 5.903 -7.297 -0.941 1.00 0.00 C ATOM 369 O TYR A 29 7.114 -7.518 -0.897 1.00 0.00 O ATOM 370 CB TYR A 29 5.405 -6.693 -3.357 1.00 0.00 C ATOM 371 CG TYR A 29 4.561 -7.916 -3.690 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.074 -9.215 -3.468 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.299 -7.761 -4.307 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.335 -10.348 -3.865 1.00 0.00 C ATOM 375 CE2 TYR A 29 2.575 -8.894 -4.736 1.00 0.00 C ATOM 376 CZ TYR A 29 3.093 -10.189 -4.517 1.00 0.00 C ATOM 377 OH TYR A 29 2.396 -11.284 -4.942 1.00 0.00 O ATOM 0 H TYR A 29 6.966 -4.996 -2.292 1.00 0.00 H new ATOM 0 HA TYR A 29 4.305 -6.070 -1.604 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.086 -5.868 -3.994 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.443 -6.909 -3.610 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.036 -9.340 -2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.888 -6.773 -4.451 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.719 -11.338 -3.670 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.624 -8.770 -5.232 1.00 0.00 H new ATOM 0 HH TYR A 29 2.590 -12.044 -4.354 1.00 0.00 H new ATOM 387 N SER A 30 4.999 -7.985 -0.228 1.00 0.00 N ATOM 388 CA SER A 30 5.267 -9.198 0.536 1.00 0.00 C ATOM 389 C SER A 30 4.428 -10.328 -0.078 1.00 0.00 C ATOM 390 O SER A 30 4.972 -11.197 -0.758 1.00 0.00 O ATOM 391 CB SER A 30 4.969 -8.954 2.025 1.00 0.00 C ATOM 392 OG SER A 30 5.212 -10.122 2.782 1.00 0.00 O ATOM 0 H SER A 30 4.023 -7.694 -0.170 1.00 0.00 H new ATOM 0 HA SER A 30 6.317 -9.487 0.486 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.590 -8.139 2.396 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.931 -8.645 2.147 1.00 0.00 H new ATOM 0 HG SER A 30 5.018 -9.946 3.726 1.00 0.00 H new ATOM 398 N ASN A 31 3.106 -10.297 0.154 1.00 0.00 N ATOM 399 CA ASN A 31 2.108 -11.179 -0.450 1.00 0.00 C ATOM 400 C ASN A 31 1.350 -10.445 -1.573 1.00 0.00 C ATOM 401 O ASN A 31 1.448 -9.224 -1.716 1.00 0.00 O ATOM 402 CB ASN A 31 1.161 -11.676 0.664 1.00 0.00 C ATOM 403 CG ASN A 31 0.169 -12.757 0.218 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.489 -13.601 -0.617 1.00 0.00 O ATOM 405 ND2 ASN A 31 -1.044 -12.741 0.777 1.00 0.00 N ATOM 0 H ASN A 31 2.690 -9.624 0.798 1.00 0.00 H new ATOM 0 HA ASN A 31 2.589 -12.041 -0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.761 -12.067 1.486 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.602 -10.826 1.054 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.736 -13.443 0.514 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.278 -12.027 1.467 1.00 0.00 H new ATOM 412 N ASP A 32 0.558 -11.201 -2.348 1.00 0.00 N ATOM 413 CA ASP A 32 -0.427 -10.692 -3.300 1.00 0.00 C ATOM 414 C ASP A 32 -1.409 -9.740 -2.602 1.00 0.00 C ATOM 415 O ASP A 32 -1.572 -8.595 -3.025 1.00 0.00 O ATOM 416 CB ASP A 32 -1.164 -11.877 -3.953 1.00 0.00 C ATOM 417 CG ASP A 32 -2.280 -11.423 -4.897 1.00 0.00 C ATOM 418 OD1 ASP A 32 -3.452 -11.522 -4.539 1.00 0.00 O ATOM 419 OD2 ASP A 32 -1.880 -10.916 -6.098 1.00 0.00 O ATOM 0 H ASP A 32 0.591 -12.220 -2.324 1.00 0.00 H new ATOM 0 HA ASP A 32 0.080 -10.124 -4.080 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.449 -12.485 -4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.587 -12.512 -3.174 1.00 0.00 H new ATOM 425 N TYR A 33 -2.065 -10.233 -1.543 1.00 0.00 N ATOM 426 CA TYR A 33 -3.108 -9.520 -0.815 1.00 0.00 C ATOM 427 C TYR A 33 -2.543 -8.467 0.153 1.00 0.00 C ATOM 428 O TYR A 33 -3.241 -7.507 0.475 1.00 0.00 O ATOM 429 CB TYR A 33 -4.023 -10.525 -0.094 1.00 0.00 C ATOM 430 CG TYR A 33 -4.758 -11.470 -1.033 1.00 0.00 C ATOM 431 CD1 TYR A 33 -6.001 -11.090 -1.592 1.00 0.00 C ATOM 432 CD2 TYR A 33 -4.161 -12.690 -1.427 1.00 0.00 C ATOM 433 CE1 TYR A 33 -6.653 -11.938 -2.512 1.00 0.00 C ATOM 434 CE2 TYR A 33 -4.803 -13.526 -2.364 1.00 0.00 C ATOM 435 CZ TYR A 33 -6.048 -13.150 -2.910 1.00 0.00 C ATOM 436 OH TYR A 33 -6.664 -13.959 -3.821 1.00 0.00 O ATOM 0 H TYR A 33 -1.876 -11.161 -1.165 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.700 -8.965 -1.542 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.424 -11.112 0.602 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.754 -9.976 0.499 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.452 -10.149 -1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.209 -12.983 -1.009 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.617 -11.660 -2.912 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.341 -14.455 -2.664 1.00 0.00 H new ATOM 0 HH TYR A 33 -6.110 -14.751 -3.982 1.00 0.00 H new ATOM 446 N TYR A 34 -1.302 -8.645 0.632 1.00 0.00 N ATOM 447 CA TYR A 34 -0.600 -7.715 1.512 1.00 0.00 C ATOM 448 C TYR A 34 0.596 -7.098 0.771 1.00 0.00 C ATOM 449 O TYR A 34 1.693 -7.657 0.780 1.00 0.00 O ATOM 450 CB TYR A 34 -0.195 -8.428 2.820 1.00 0.00 C ATOM 451 CG TYR A 34 0.192 -7.471 3.937 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.815 -6.895 4.745 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.544 -7.113 4.147 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.471 -6.009 5.787 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.888 -6.221 5.184 1.00 0.00 C ATOM 456 CZ TYR A 34 0.882 -5.684 6.018 1.00 0.00 C ATOM 457 OH TYR A 34 1.210 -4.858 7.054 1.00 0.00 O ATOM 0 H TYR A 34 -0.746 -9.470 0.406 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.260 -6.894 1.792 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.024 -9.051 3.157 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.643 -9.095 2.617 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -1.852 -7.135 4.564 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.315 -7.524 3.512 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.243 -5.580 6.408 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.921 -5.948 5.341 1.00 0.00 H new ATOM 0 HH TYR A 34 2.131 -4.542 6.941 1.00 0.00 H new ATOM 467 N SER A 35 0.374 -5.924 0.160 1.00 0.00 N ATOM 468 CA SER A 35 1.405 -5.004 -0.325 1.00 0.00 C ATOM 469 C SER A 35 1.257 -3.720 0.506 1.00 0.00 C ATOM 470 O SER A 35 0.140 -3.221 0.654 1.00 0.00 O ATOM 471 CB SER A 35 1.251 -4.731 -1.840 1.00 0.00 C ATOM 472 OG SER A 35 2.462 -4.272 -2.400 1.00 0.00 O ATOM 0 H SER A 35 -0.570 -5.579 -0.015 1.00 0.00 H new ATOM 0 HA SER A 35 2.402 -5.429 -0.206 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.935 -5.643 -2.347 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.468 -3.990 -2.001 1.00 0.00 H new ATOM 0 HG SER A 35 2.355 -3.344 -2.696 1.00 0.00 H new ATOM 478 N GLN A 36 2.356 -3.208 1.081 1.00 0.00 N ATOM 479 CA GLN A 36 2.346 -2.125 2.066 1.00 0.00 C ATOM 480 C GLN A 36 3.300 -0.988 1.678 1.00 0.00 C ATOM 481 O GLN A 36 4.368 -1.223 1.116 1.00 0.00 O ATOM 482 CB GLN A 36 2.699 -2.701 3.447 1.00 0.00 C ATOM 483 CG GLN A 36 2.507 -1.658 4.561 1.00 0.00 C ATOM 484 CD GLN A 36 2.612 -2.264 5.960 1.00 0.00 C ATOM 485 OE1 GLN A 36 3.413 -3.168 6.196 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.801 -1.768 6.900 1.00 0.00 N ATOM 0 H GLN A 36 3.295 -3.545 0.867 1.00 0.00 H new ATOM 0 HA GLN A 36 1.347 -1.690 2.098 1.00 0.00 H new ATOM 0 HB2 GLN A 36 2.074 -3.570 3.650 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.733 -3.046 3.445 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.256 -0.874 4.452 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.532 -1.185 4.446 1.00 0.00 H new ATOM 0 HE21 GLN A 36 1.150 -1.018 6.668 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.834 -2.139 7.849 1.00 0.00 H new ATOM 495 N CYS A 37 2.914 0.248 2.028 1.00 0.00 N ATOM 496 CA CYS A 37 3.700 1.465 1.856 1.00 0.00 C ATOM 497 C CYS A 37 4.851 1.502 2.862 1.00 0.00 C ATOM 498 O CYS A 37 4.598 1.556 4.061 1.00 0.00 O ATOM 499 CB CYS A 37 2.778 2.679 2.044 1.00 0.00 C ATOM 500 SG CYS A 37 1.491 2.838 0.782 1.00 0.00 S ATOM 0 H CYS A 37 2.006 0.427 2.456 1.00 0.00 H new ATOM 0 HA CYS A 37 4.131 1.487 0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.304 2.613 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.384 3.585 2.044 1.00 0.00 H new ATOM 505 N LEU A 38 6.102 1.464 2.378 1.00 0.00 N ATOM 506 CA LEU A 38 7.316 1.381 3.193 1.00 0.00 C ATOM 507 C LEU A 38 8.449 2.184 2.536 1.00 0.00 C ATOM 508 O LEU A 38 9.277 2.726 3.301 1.00 0.00 O ATOM 509 CB LEU A 38 7.733 -0.093 3.403 1.00 0.00 C ATOM 510 CG LEU A 38 6.677 -0.987 4.085 1.00 0.00 C ATOM 511 CD1 LEU A 38 7.147 -2.450 4.084 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.399 -0.552 5.536 1.00 0.00 C ATOM 513 OXT LEU A 38 8.484 2.243 1.286 1.00 0.00 O ATOM 0 H LEU A 38 6.299 1.491 1.378 1.00 0.00 H new ATOM 0 HA LEU A 38 7.110 1.813 4.172 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.979 -0.525 2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.644 -0.114 4.002 1.00 0.00 H new ATOM 0 HG LEU A 38 5.753 -0.884 3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.395 -3.074 4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.291 -2.785 3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.089 -2.530 4.627 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.649 -1.210 5.976 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.320 -0.612 6.116 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.031 0.474 5.544 1.00 0.00 H new TER 525 LEU A 38