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 USER MOD Set 1.2: A 36 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.911 USER MOD Set 2.2: A 28 GLN : amide:sc= 0.891 K(o=1.8,f=-1.3!) USER MOD Set 3.1: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 4 GLN : amide:sc= 0.807 K(o=0.82,f=-0.18) USER MOD Set 4.2: A 15 TYR OH : rot 30:sc= 0.0128 USER MOD Single : A 1 SER N :NH3+ 134:sc= 0.00853 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 38:sc= 0.336 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.457 USER MOD Single : A 6 HIS : no HD1:sc= -2.25 K(o=-2.3,f=-1.3) USER MOD Single : A 9 GLN : amide:sc= 0.244 K(o=0.24,f=-0.61) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.011 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 4:sc= 0.613 USER MOD Single : A 29 TYR OH : rot -159:sc= 0.216 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.461 K(o=-0.46,f=-1.7) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -114:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.263 9.279 -5.564 1.00 0.00 N ATOM 2 CA SER A 1 -7.765 8.305 -4.572 1.00 0.00 C ATOM 3 C SER A 1 -6.873 8.963 -3.515 1.00 0.00 C ATOM 4 O SER A 1 -6.141 9.912 -3.797 1.00 0.00 O ATOM 5 CB SER A 1 -7.033 7.134 -5.248 1.00 0.00 C ATOM 6 OG SER A 1 -7.895 6.429 -6.118 1.00 0.00 O ATOM 0 H1 SER A 1 -8.149 8.889 -6.521 1.00 0.00 H new ATOM 0 H2 SER A 1 -9.270 9.471 -5.387 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.722 10.164 -5.484 1.00 0.00 H new ATOM 0 HA SER A 1 -8.641 7.907 -4.060 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.176 7.511 -5.807 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.645 6.456 -4.488 1.00 0.00 H new ATOM 0 HG SER A 1 -7.405 5.691 -6.536 1.00 0.00 H new ATOM 14 N CYS A 2 -6.951 8.426 -2.291 1.00 0.00 N ATOM 15 CA CYS A 2 -6.239 8.891 -1.108 1.00 0.00 C ATOM 16 C CYS A 2 -4.707 8.814 -1.285 1.00 0.00 C ATOM 17 O CYS A 2 -4.182 7.828 -1.798 1.00 0.00 O ATOM 18 CB CYS A 2 -6.764 8.181 0.172 1.00 0.00 C ATOM 19 SG CYS A 2 -7.538 6.516 0.128 1.00 0.00 S ATOM 0 H CYS A 2 -7.542 7.618 -2.096 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.452 9.952 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.921 8.115 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.494 8.853 0.624 1.00 0.00 H new ATOM 24 N THR A 3 -3.979 9.864 -0.865 1.00 0.00 N ATOM 25 CA THR A 3 -2.522 9.859 -0.757 1.00 0.00 C ATOM 26 C THR A 3 -2.182 9.086 0.519 1.00 0.00 C ATOM 27 O THR A 3 -2.288 9.613 1.628 1.00 0.00 O ATOM 28 CB THR A 3 -1.941 11.287 -0.768 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.527 12.103 0.229 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.118 11.949 -2.143 1.00 0.00 C ATOM 0 H THR A 3 -4.400 10.751 -0.588 1.00 0.00 H new ATOM 0 HA THR A 3 -2.066 9.373 -1.619 1.00 0.00 H new ATOM 0 HB THR A 3 -0.877 11.192 -0.553 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.675 11.573 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.699 12.955 -2.119 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.602 11.359 -2.900 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.179 12.004 -2.386 1.00 0.00 H new ATOM 38 N GLN A 4 -1.861 7.801 0.344 1.00 0.00 N ATOM 39 CA GLN A 4 -1.912 6.789 1.385 1.00 0.00 C ATOM 40 C GLN A 4 -0.727 6.979 2.343 1.00 0.00 C ATOM 41 O GLN A 4 0.405 7.069 1.869 1.00 0.00 O ATOM 42 CB GLN A 4 -1.887 5.388 0.742 1.00 0.00 C ATOM 43 CG GLN A 4 -2.601 4.388 1.648 1.00 0.00 C ATOM 44 CD GLN A 4 -2.601 2.964 1.097 1.00 0.00 C ATOM 45 OE1 GLN A 4 -1.695 2.545 0.381 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.650 2.218 1.430 1.00 0.00 N ATOM 0 H GLN A 4 -1.550 7.433 -0.555 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.835 6.888 1.957 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.371 5.418 -0.234 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.857 5.072 0.578 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.123 4.391 2.628 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.631 4.713 1.795 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.381 2.604 2.027 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.723 1.260 1.088 1.00 0.00 H new ATOM 55 N THR A 5 -0.948 7.034 3.669 1.00 0.00 N ATOM 56 CA THR A 5 0.132 7.219 4.637 1.00 0.00 C ATOM 57 C THR A 5 1.176 6.106 4.566 1.00 0.00 C ATOM 58 O THR A 5 0.983 5.044 3.971 1.00 0.00 O ATOM 59 CB THR A 5 -0.410 7.405 6.073 1.00 0.00 C ATOM 60 OG1 THR A 5 0.605 7.499 7.057 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.414 6.326 6.511 1.00 0.00 C ATOM 0 H THR A 5 -1.873 6.952 4.090 1.00 0.00 H new ATOM 0 HA THR A 5 0.642 8.142 4.360 1.00 0.00 H new ATOM 0 HB THR A 5 -0.933 8.359 6.009 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.195 7.617 7.939 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.746 6.529 7.529 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.274 6.335 5.841 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.936 5.347 6.474 1.00 0.00 H new ATOM 69 N HIS A 6 2.288 6.398 5.240 1.00 0.00 N ATOM 70 CA HIS A 6 3.353 5.448 5.519 1.00 0.00 C ATOM 71 C HIS A 6 2.779 4.334 6.396 1.00 0.00 C ATOM 72 O HIS A 6 2.104 4.612 7.388 1.00 0.00 O ATOM 73 CB HIS A 6 4.552 6.173 6.155 1.00 0.00 C ATOM 74 CG HIS A 6 5.735 5.315 6.571 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.775 5.825 7.336 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.097 4.009 6.320 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.676 4.841 7.505 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.318 3.703 6.910 1.00 0.00 N ATOM 0 H HIS A 6 2.473 7.328 5.615 1.00 0.00 H new ATOM 0 HA HIS A 6 3.731 4.992 4.604 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.909 6.922 5.448 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.196 6.709 7.035 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.508 3.314 5.740 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.593 4.960 8.064 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.822 2.816 6.892 1.00 0.00 H new ATOM 86 N TRP A 7 2.986 3.090 5.947 1.00 0.00 N ATOM 87 CA TRP A 7 2.316 1.879 6.437 1.00 0.00 C ATOM 88 C TRP A 7 0.821 1.964 6.082 1.00 0.00 C ATOM 89 O TRP A 7 0.057 2.638 6.775 1.00 0.00 O ATOM 90 CB TRP A 7 2.537 1.608 7.943 1.00 0.00 C ATOM 91 CG TRP A 7 3.939 1.354 8.430 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.576 0.160 8.490 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.840 2.299 9.071 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.800 0.303 9.118 1.00 0.00 N ATOM 95 CE2 TRP A 7 6.018 1.612 9.493 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.756 3.675 9.362 1.00 0.00 C ATOM 97 CZ2 TRP A 7 7.070 2.272 10.161 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.778 4.342 10.072 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.939 3.643 10.463 1.00 0.00 C ATOM 0 H TRP A 7 3.653 2.891 5.201 1.00 0.00 H new ATOM 0 HA TRP A 7 2.769 1.022 5.939 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.144 2.462 8.494 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.930 0.745 8.217 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.185 -0.769 8.103 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.456 -0.460 9.282 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.891 4.232 9.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.965 1.734 10.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.671 5.389 10.316 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.727 4.157 10.993 1.00 0.00 H new ATOM 110 N GLY A 8 0.409 1.309 4.988 1.00 0.00 N ATOM 111 CA GLY A 8 -0.924 1.420 4.413 1.00 0.00 C ATOM 112 C GLY A 8 -1.049 0.401 3.285 1.00 0.00 C ATOM 113 O GLY A 8 -0.264 0.444 2.337 1.00 0.00 O ATOM 0 H GLY A 8 1.015 0.672 4.470 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.682 1.237 5.175 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.090 2.428 4.033 1.00 0.00 H new ATOM 117 N GLN A 9 -2.019 -0.519 3.402 1.00 0.00 N ATOM 118 CA GLN A 9 -2.230 -1.608 2.458 1.00 0.00 C ATOM 119 C GLN A 9 -2.567 -1.044 1.072 1.00 0.00 C ATOM 120 O GLN A 9 -3.691 -0.617 0.824 1.00 0.00 O ATOM 121 CB GLN A 9 -3.320 -2.564 2.971 1.00 0.00 C ATOM 122 CG GLN A 9 -3.574 -3.685 1.951 1.00 0.00 C ATOM 123 CD GLN A 9 -4.678 -4.666 2.360 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.315 -4.507 3.399 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.931 -5.676 1.521 1.00 0.00 N ATOM 0 H GLN A 9 -2.687 -0.520 4.173 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.311 -2.187 2.366 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.015 -2.994 3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.242 -2.011 3.150 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.838 -3.237 0.993 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.648 -4.240 1.799 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.383 -5.779 0.667 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.672 -6.344 1.735 1.00 0.00 H new ATOM 134 N CYS A 10 -1.583 -1.073 0.171 1.00 0.00 N ATOM 135 CA CYS A 10 -1.690 -0.616 -1.210 1.00 0.00 C ATOM 136 C CYS A 10 -2.143 -1.755 -2.138 1.00 0.00 C ATOM 137 O CYS A 10 -2.913 -1.510 -3.067 1.00 0.00 O ATOM 138 CB CYS A 10 -0.347 -0.010 -1.662 1.00 0.00 C ATOM 139 SG CYS A 10 1.130 -1.056 -1.483 1.00 0.00 S ATOM 0 H CYS A 10 -0.654 -1.430 0.395 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.453 0.160 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.438 0.272 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.183 0.908 -1.098 1.00 0.00 H new ATOM 144 N GLY A 11 -1.686 -2.992 -1.878 1.00 0.00 N ATOM 145 CA GLY A 11 -2.101 -4.195 -2.612 1.00 0.00 C ATOM 146 C GLY A 11 -3.489 -4.673 -2.162 1.00 0.00 C ATOM 147 O GLY A 11 -4.128 -4.046 -1.318 1.00 0.00 O ATOM 0 H GLY A 11 -1.008 -3.185 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.116 -3.984 -3.681 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.372 -4.990 -2.454 1.00 0.00 H new ATOM 151 N GLY A 12 -3.957 -5.789 -2.738 1.00 0.00 N ATOM 152 CA GLY A 12 -5.251 -6.390 -2.430 1.00 0.00 C ATOM 153 C GLY A 12 -6.220 -6.182 -3.590 1.00 0.00 C ATOM 154 O GLY A 12 -6.525 -5.041 -3.942 1.00 0.00 O ATOM 0 H GLY A 12 -3.432 -6.305 -3.444 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.128 -7.456 -2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.659 -5.946 -1.522 1.00 0.00 H new ATOM 158 N ILE A 13 -6.709 -7.292 -4.163 1.00 0.00 N ATOM 159 CA ILE A 13 -7.678 -7.319 -5.250 1.00 0.00 C ATOM 160 C ILE A 13 -9.056 -7.014 -4.640 1.00 0.00 C ATOM 161 O ILE A 13 -9.833 -7.924 -4.347 1.00 0.00 O ATOM 162 CB ILE A 13 -7.602 -8.669 -6.010 1.00 0.00 C ATOM 163 CG1 ILE A 13 -6.166 -8.929 -6.525 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.592 -8.681 -7.192 1.00 0.00 C ATOM 165 CD1 ILE A 13 -5.969 -10.321 -7.140 1.00 0.00 C ATOM 0 H ILE A 13 -6.425 -8.225 -3.866 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.467 -6.563 -6.006 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.873 -9.463 -5.314 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.916 -8.174 -7.271 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.466 -8.805 -5.699 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.525 -9.636 -7.713 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.607 -8.542 -6.818 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.346 -7.873 -7.881 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.938 -10.427 -7.477 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.186 -11.083 -6.392 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.643 -10.443 -7.988 1.00 0.00 H new ATOM 177 N GLY A 14 -9.320 -5.719 -4.414 1.00 0.00 N ATOM 178 CA GLY A 14 -10.547 -5.224 -3.744 1.00 0.00 C ATOM 179 C GLY A 14 -10.234 -4.379 -2.496 1.00 0.00 C ATOM 180 O GLY A 14 -11.093 -4.262 -1.623 1.00 0.00 O ATOM 0 H GLY A 14 -8.684 -4.971 -4.692 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.126 -4.627 -4.448 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.169 -6.072 -3.458 1.00 0.00 H new ATOM 184 N TYR A 15 -9.040 -3.761 -2.415 1.00 0.00 N ATOM 185 CA TYR A 15 -8.679 -2.792 -1.379 1.00 0.00 C ATOM 186 C TYR A 15 -9.517 -1.502 -1.495 1.00 0.00 C ATOM 187 O TYR A 15 -10.089 -1.212 -2.547 1.00 0.00 O ATOM 188 CB TYR A 15 -7.167 -2.494 -1.453 1.00 0.00 C ATOM 189 CG TYR A 15 -6.673 -1.491 -0.418 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.654 -1.858 0.947 1.00 0.00 C ATOM 191 CD2 TYR A 15 -6.517 -0.129 -0.774 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.519 -0.871 1.947 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.406 0.858 0.228 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.427 0.491 1.589 1.00 0.00 C ATOM 195 OH TYR A 15 -6.348 1.453 2.555 1.00 0.00 O ATOM 0 H TYR A 15 -8.289 -3.929 -3.084 1.00 0.00 H new ATOM 0 HA TYR A 15 -8.902 -3.223 -0.403 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.618 -3.427 -1.328 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.931 -2.117 -2.448 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.743 -2.898 1.226 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -6.483 0.155 -1.815 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.486 -1.159 2.988 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.305 1.897 -0.048 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.903 1.086 3.347 1.00 0.00 H new ATOM 205 N SER A 16 -9.571 -0.730 -0.396 1.00 0.00 N ATOM 206 CA SER A 16 -10.287 0.547 -0.288 1.00 0.00 C ATOM 207 C SER A 16 -9.541 1.683 -1.014 1.00 0.00 C ATOM 208 O SER A 16 -9.069 2.631 -0.385 1.00 0.00 O ATOM 209 CB SER A 16 -10.594 0.905 1.185 1.00 0.00 C ATOM 210 OG SER A 16 -11.175 -0.185 1.873 1.00 0.00 O ATOM 0 H SER A 16 -9.100 -0.990 0.471 1.00 0.00 H new ATOM 0 HA SER A 16 -11.245 0.425 -0.793 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.674 1.205 1.687 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.269 1.760 1.220 1.00 0.00 H new ATOM 0 HG SER A 16 -11.355 0.073 2.801 1.00 0.00 H new ATOM 216 N GLY A 17 -9.477 1.601 -2.352 1.00 0.00 N ATOM 217 CA GLY A 17 -9.065 2.680 -3.238 1.00 0.00 C ATOM 218 C GLY A 17 -7.545 2.812 -3.371 1.00 0.00 C ATOM 219 O GLY A 17 -6.977 2.410 -4.387 1.00 0.00 O ATOM 0 H GLY A 17 -9.721 0.748 -2.856 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.495 2.513 -4.225 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.473 3.620 -2.867 1.00 0.00 H new ATOM 223 N CYS A 18 -6.902 3.446 -2.379 1.00 0.00 N ATOM 224 CA CYS A 18 -5.574 4.023 -2.498 1.00 0.00 C ATOM 225 C CYS A 18 -4.447 2.988 -2.463 1.00 0.00 C ATOM 226 O CYS A 18 -4.269 2.282 -1.475 1.00 0.00 O ATOM 227 CB CYS A 18 -5.378 5.170 -1.489 1.00 0.00 C ATOM 228 SG CYS A 18 -6.042 5.121 0.195 1.00 0.00 S ATOM 0 H CYS A 18 -7.310 3.569 -1.452 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.508 4.455 -3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.302 5.319 -1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.784 6.067 -1.956 1.00 0.00 H new ATOM 233 N LYS A 19 -3.661 2.959 -3.550 1.00 0.00 N ATOM 234 CA LYS A 19 -2.370 2.289 -3.653 1.00 0.00 C ATOM 235 C LYS A 19 -1.200 3.290 -3.574 1.00 0.00 C ATOM 236 O LYS A 19 -0.089 2.897 -3.220 1.00 0.00 O ATOM 237 CB LYS A 19 -2.295 1.401 -4.914 1.00 0.00 C ATOM 238 CG LYS A 19 -2.245 2.125 -6.270 1.00 0.00 C ATOM 239 CD LYS A 19 -3.642 2.550 -6.751 1.00 0.00 C ATOM 240 CE LYS A 19 -3.602 3.049 -8.195 1.00 0.00 C ATOM 241 NZ LYS A 19 -2.873 4.324 -8.312 1.00 0.00 N ATOM 0 H LYS A 19 -3.927 3.426 -4.417 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.273 1.628 -2.792 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.410 0.770 -4.833 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.160 0.738 -4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.607 3.005 -6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.790 1.470 -7.013 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.328 1.707 -6.674 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.029 3.336 -6.103 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.126 2.299 -8.826 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.620 3.177 -8.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.867 4.631 -9.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.342 5.047 -7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.895 4.196 -7.983 1.00 0.00 H new ATOM 255 N THR A 20 -1.443 4.569 -3.914 1.00 0.00 N ATOM 256 CA THR A 20 -0.455 5.640 -4.003 1.00 0.00 C ATOM 257 C THR A 20 0.073 6.008 -2.607 1.00 0.00 C ATOM 258 O THR A 20 -0.495 6.859 -1.929 1.00 0.00 O ATOM 259 CB THR A 20 -1.083 6.852 -4.729 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.562 6.457 -6.002 1.00 0.00 O ATOM 261 CG2 THR A 20 -0.082 8.003 -4.921 1.00 0.00 C ATOM 0 H THR A 20 -2.383 4.891 -4.144 1.00 0.00 H new ATOM 0 HA THR A 20 0.404 5.303 -4.583 1.00 0.00 H new ATOM 0 HB THR A 20 -1.899 7.208 -4.100 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.960 7.229 -6.456 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.572 8.830 -5.435 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.274 8.341 -3.948 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.763 7.655 -5.516 1.00 0.00 H new ATOM 269 N CYS A 21 1.188 5.383 -2.206 1.00 0.00 N ATOM 270 CA CYS A 21 1.965 5.672 -0.998 1.00 0.00 C ATOM 271 C CYS A 21 2.472 7.125 -1.009 1.00 0.00 C ATOM 272 O CYS A 21 2.788 7.657 -2.075 1.00 0.00 O ATOM 273 CB CYS A 21 3.121 4.668 -0.958 1.00 0.00 C ATOM 274 SG CYS A 21 2.590 2.934 -0.980 1.00 0.00 S ATOM 0 H CYS A 21 1.593 4.620 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 21 1.350 5.571 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.775 4.848 -1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.712 4.845 -0.060 1.00 0.00 H new ATOM 279 N THR A 22 2.539 7.775 0.166 1.00 0.00 N ATOM 280 CA THR A 22 2.903 9.188 0.287 1.00 0.00 C ATOM 281 C THR A 22 4.410 9.385 0.047 1.00 0.00 C ATOM 282 O THR A 22 5.165 8.421 -0.080 1.00 0.00 O ATOM 283 CB THR A 22 2.425 9.745 1.647 1.00 0.00 C ATOM 284 OG1 THR A 22 2.570 11.152 1.686 1.00 0.00 O ATOM 285 CG2 THR A 22 3.160 9.132 2.846 1.00 0.00 C ATOM 0 H THR A 22 2.340 7.327 1.061 1.00 0.00 H new ATOM 0 HA THR A 22 2.394 9.763 -0.487 1.00 0.00 H new ATOM 0 HB THR A 22 1.374 9.469 1.731 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.261 11.489 2.553 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.776 9.567 3.769 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.000 8.054 2.859 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.227 9.339 2.763 1.00 0.00 H new ATOM 293 N SER A 23 4.849 10.648 -0.024 1.00 0.00 N ATOM 294 CA SER A 23 6.246 11.016 -0.249 1.00 0.00 C ATOM 295 C SER A 23 7.142 10.447 0.862 1.00 0.00 C ATOM 296 O SER A 23 6.886 10.680 2.043 1.00 0.00 O ATOM 297 CB SER A 23 6.383 12.544 -0.348 1.00 0.00 C ATOM 298 OG SER A 23 5.614 13.051 -1.419 1.00 0.00 O ATOM 0 H SER A 23 4.231 11.453 0.075 1.00 0.00 H new ATOM 0 HA SER A 23 6.575 10.584 -1.194 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.060 13.003 0.586 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.430 12.811 -0.489 1.00 0.00 H new ATOM 0 HG SER A 23 5.715 14.025 -1.462 1.00 0.00 H new ATOM 304 N GLY A 24 8.164 9.670 0.467 1.00 0.00 N ATOM 305 CA GLY A 24 9.015 8.884 1.354 1.00 0.00 C ATOM 306 C GLY A 24 8.773 7.377 1.188 1.00 0.00 C ATOM 307 O GLY A 24 9.723 6.598 1.271 1.00 0.00 O ATOM 0 H GLY A 24 8.423 9.574 -0.515 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.061 9.109 1.148 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.825 9.171 2.388 1.00 0.00 H new ATOM 311 N THR A 25 7.511 6.968 0.973 1.00 0.00 N ATOM 312 CA THR A 25 7.075 5.573 0.884 1.00 0.00 C ATOM 313 C THR A 25 6.679 5.194 -0.547 1.00 0.00 C ATOM 314 O THR A 25 6.082 5.992 -1.271 1.00 0.00 O ATOM 315 CB THR A 25 5.932 5.294 1.868 1.00 0.00 C ATOM 316 OG1 THR A 25 4.862 6.208 1.726 1.00 0.00 O ATOM 317 CG2 THR A 25 6.465 5.349 3.300 1.00 0.00 C ATOM 0 H THR A 25 6.742 7.627 0.853 1.00 0.00 H new ATOM 0 HA THR A 25 7.922 4.945 1.162 1.00 0.00 H new ATOM 0 HB THR A 25 5.544 4.300 1.644 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.042 6.808 0.973 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.652 5.151 3.999 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.244 4.598 3.427 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.879 6.338 3.496 1.00 0.00 H new ATOM 325 N THR A 26 7.002 3.950 -0.929 1.00 0.00 N ATOM 326 CA THR A 26 6.535 3.269 -2.135 1.00 0.00 C ATOM 327 C THR A 26 5.935 1.899 -1.767 1.00 0.00 C ATOM 328 O THR A 26 6.196 1.357 -0.692 1.00 0.00 O ATOM 329 CB THR A 26 7.650 3.192 -3.200 1.00 0.00 C ATOM 330 OG1 THR A 26 8.855 2.668 -2.693 1.00 0.00 O ATOM 331 CG2 THR A 26 7.957 4.573 -3.789 1.00 0.00 C ATOM 0 H THR A 26 7.628 3.366 -0.374 1.00 0.00 H new ATOM 0 HA THR A 26 5.735 3.850 -2.594 1.00 0.00 H new ATOM 0 HB THR A 26 7.264 2.523 -3.969 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.525 2.639 -3.407 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.746 4.483 -4.535 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.059 4.977 -4.257 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.284 5.243 -2.994 1.00 0.00 H new ATOM 339 N CYS A 27 5.090 1.365 -2.663 1.00 0.00 N ATOM 340 CA CYS A 27 4.257 0.186 -2.445 1.00 0.00 C ATOM 341 C CYS A 27 5.103 -1.096 -2.542 1.00 0.00 C ATOM 342 O CYS A 27 5.318 -1.624 -3.632 1.00 0.00 O ATOM 343 CB CYS A 27 3.077 0.225 -3.437 1.00 0.00 C ATOM 344 SG CYS A 27 1.925 -1.175 -3.357 1.00 0.00 S ATOM 0 H CYS A 27 4.968 1.763 -3.594 1.00 0.00 H new ATOM 0 HA CYS A 27 3.839 0.186 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.515 1.143 -3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.480 0.281 -4.448 1.00 0.00 H new ATOM 349 N GLN A 28 5.586 -1.576 -1.385 1.00 0.00 N ATOM 350 CA GLN A 28 6.481 -2.721 -1.217 1.00 0.00 C ATOM 351 C GLN A 28 5.686 -4.018 -1.025 1.00 0.00 C ATOM 352 O GLN A 28 4.767 -4.080 -0.210 1.00 0.00 O ATOM 353 CB GLN A 28 7.427 -2.466 -0.023 1.00 0.00 C ATOM 354 CG GLN A 28 8.775 -1.839 -0.426 1.00 0.00 C ATOM 355 CD GLN A 28 8.691 -0.583 -1.309 1.00 0.00 C ATOM 356 OE1 GLN A 28 8.214 -0.640 -2.440 1.00 0.00 O ATOM 357 NE2 GLN A 28 9.192 0.562 -0.838 1.00 0.00 N ATOM 0 H GLN A 28 5.345 -1.146 -0.492 1.00 0.00 H new ATOM 0 HA GLN A 28 7.078 -2.839 -2.121 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.929 -1.809 0.690 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.614 -3.410 0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.322 -1.586 0.482 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.362 -2.592 -0.953 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.585 0.598 0.102 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.181 1.401 -1.419 1.00 0.00 H new ATOM 366 N TYR A 29 6.071 -5.057 -1.779 1.00 0.00 N ATOM 367 CA TYR A 29 5.437 -6.371 -1.818 1.00 0.00 C ATOM 368 C TYR A 29 5.811 -7.197 -0.578 1.00 0.00 C ATOM 369 O TYR A 29 6.986 -7.274 -0.217 1.00 0.00 O ATOM 370 CB TYR A 29 5.868 -7.088 -3.111 1.00 0.00 C ATOM 371 CG TYR A 29 5.238 -8.455 -3.337 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.824 -9.610 -2.770 1.00 0.00 C ATOM 373 CD2 TYR A 29 4.094 -8.586 -4.158 1.00 0.00 C ATOM 374 CE1 TYR A 29 5.259 -10.881 -3.001 1.00 0.00 C ATOM 375 CE2 TYR A 29 3.548 -9.862 -4.415 1.00 0.00 C ATOM 376 CZ TYR A 29 4.119 -11.009 -3.822 1.00 0.00 C ATOM 377 OH TYR A 29 3.581 -12.243 -4.048 1.00 0.00 O ATOM 0 H TYR A 29 6.873 -4.995 -2.407 1.00 0.00 H new ATOM 0 HA TYR A 29 4.353 -6.254 -1.812 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.624 -6.449 -3.960 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.952 -7.203 -3.099 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.709 -9.518 -2.157 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.637 -7.708 -4.589 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.699 -11.757 -2.549 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.692 -9.961 -5.066 1.00 0.00 H new ATOM 0 HH TYR A 29 3.032 -12.217 -4.860 1.00 0.00 H new ATOM 387 N SER A 30 4.810 -7.853 0.029 1.00 0.00 N ATOM 388 CA SER A 30 4.981 -8.914 1.019 1.00 0.00 C ATOM 389 C SER A 30 4.232 -10.151 0.504 1.00 0.00 C ATOM 390 O SER A 30 4.864 -11.116 0.077 1.00 0.00 O ATOM 391 CB SER A 30 4.503 -8.447 2.405 1.00 0.00 C ATOM 392 OG SER A 30 5.283 -7.360 2.860 1.00 0.00 O ATOM 0 H SER A 30 3.830 -7.649 -0.166 1.00 0.00 H new ATOM 0 HA SER A 30 6.032 -9.171 1.148 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.455 -8.153 2.354 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.569 -9.271 3.115 1.00 0.00 H new ATOM 0 HG SER A 30 4.964 -7.075 3.742 1.00 0.00 H new ATOM 398 N ASN A 31 2.891 -10.101 0.516 1.00 0.00 N ATOM 399 CA ASN A 31 1.996 -11.009 -0.202 1.00 0.00 C ATOM 400 C ASN A 31 1.433 -10.318 -1.455 1.00 0.00 C ATOM 401 O ASN A 31 1.549 -9.103 -1.629 1.00 0.00 O ATOM 402 CB ASN A 31 0.886 -11.485 0.759 1.00 0.00 C ATOM 403 CG ASN A 31 -0.016 -12.583 0.175 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.460 -13.486 -0.511 1.00 0.00 O ATOM 405 ND2 ASN A 31 -1.324 -12.512 0.438 1.00 0.00 N ATOM 0 H ASN A 31 2.384 -9.395 1.050 1.00 0.00 H new ATOM 0 HA ASN A 31 2.542 -11.887 -0.546 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.347 -11.856 1.675 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.268 -10.631 1.036 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.958 -13.219 0.066 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.689 -11.751 1.010 1.00 0.00 H new ATOM 412 N ASP A 32 0.789 -11.115 -2.316 1.00 0.00 N ATOM 413 CA ASP A 32 -0.011 -10.671 -3.452 1.00 0.00 C ATOM 414 C ASP A 32 -1.131 -9.727 -2.991 1.00 0.00 C ATOM 415 O ASP A 32 -1.242 -8.609 -3.494 1.00 0.00 O ATOM 416 CB ASP A 32 -0.593 -11.900 -4.171 1.00 0.00 C ATOM 417 CG ASP A 32 0.494 -12.811 -4.743 1.00 0.00 C ATOM 418 OD1 ASP A 32 0.728 -13.891 -4.204 1.00 0.00 O ATOM 419 OD2 ASP A 32 1.157 -12.338 -5.837 1.00 0.00 O ATOM 0 H ASP A 32 0.816 -12.131 -2.232 1.00 0.00 H new ATOM 0 HA ASP A 32 0.623 -10.117 -4.145 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.209 -12.468 -3.473 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.247 -11.569 -4.978 1.00 0.00 H new ATOM 425 N TYR A 33 -1.953 -10.185 -2.034 1.00 0.00 N ATOM 426 CA TYR A 33 -3.101 -9.451 -1.511 1.00 0.00 C ATOM 427 C TYR A 33 -2.700 -8.373 -0.490 1.00 0.00 C ATOM 428 O TYR A 33 -3.412 -7.382 -0.349 1.00 0.00 O ATOM 429 CB TYR A 33 -4.139 -10.425 -0.926 1.00 0.00 C ATOM 430 CG TYR A 33 -4.761 -11.359 -1.954 1.00 0.00 C ATOM 431 CD1 TYR A 33 -4.127 -12.579 -2.283 1.00 0.00 C ATOM 432 CD2 TYR A 33 -5.942 -10.980 -2.634 1.00 0.00 C ATOM 433 CE1 TYR A 33 -4.671 -13.416 -3.279 1.00 0.00 C ATOM 434 CE2 TYR A 33 -6.498 -11.828 -3.614 1.00 0.00 C ATOM 435 CZ TYR A 33 -5.859 -13.042 -3.945 1.00 0.00 C ATOM 436 OH TYR A 33 -6.392 -13.850 -4.909 1.00 0.00 O ATOM 0 H TYR A 33 -1.829 -11.098 -1.596 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.556 -8.920 -2.348 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.663 -11.023 -0.148 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.931 -9.850 -0.446 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.223 -12.871 -1.770 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.419 -10.039 -2.402 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.179 -14.343 -3.533 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -7.414 -11.548 -4.112 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.210 -13.442 -5.263 1.00 0.00 H new ATOM 446 N TYR A 34 -1.587 -8.560 0.235 1.00 0.00 N ATOM 447 CA TYR A 34 -1.042 -7.588 1.178 1.00 0.00 C ATOM 448 C TYR A 34 0.296 -7.056 0.652 1.00 0.00 C ATOM 449 O TYR A 34 1.351 -7.598 0.978 1.00 0.00 O ATOM 450 CB TYR A 34 -0.928 -8.210 2.586 1.00 0.00 C ATOM 451 CG TYR A 34 -0.635 -7.186 3.673 1.00 0.00 C ATOM 452 CD1 TYR A 34 -1.675 -6.356 4.152 1.00 0.00 C ATOM 453 CD2 TYR A 34 0.680 -7.012 4.162 1.00 0.00 C ATOM 454 CE1 TYR A 34 -1.408 -5.381 5.136 1.00 0.00 C ATOM 455 CE2 TYR A 34 0.948 -6.032 5.142 1.00 0.00 C ATOM 456 CZ TYR A 34 -0.099 -5.224 5.638 1.00 0.00 C ATOM 457 OH TYR A 34 0.148 -4.297 6.608 1.00 0.00 O ATOM 0 H TYR A 34 -1.032 -9.414 0.176 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.718 -6.737 1.269 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.858 -8.727 2.824 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -0.138 -8.961 2.581 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.676 -6.469 3.763 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.481 -7.630 3.785 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -2.206 -4.754 5.505 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.954 -5.900 5.513 1.00 0.00 H new ATOM 0 HH TYR A 34 1.024 -4.472 7.012 1.00 0.00 H new ATOM 467 N SER A 35 0.244 -5.966 -0.127 1.00 0.00 N ATOM 468 CA SER A 35 1.383 -5.086 -0.397 1.00 0.00 C ATOM 469 C SER A 35 1.184 -3.819 0.449 1.00 0.00 C ATOM 470 O SER A 35 0.051 -3.363 0.599 1.00 0.00 O ATOM 471 CB SER A 35 1.485 -4.775 -1.902 1.00 0.00 C ATOM 472 OG SER A 35 2.674 -4.073 -2.186 1.00 0.00 O ATOM 0 H SER A 35 -0.611 -5.668 -0.596 1.00 0.00 H new ATOM 0 HA SER A 35 2.325 -5.563 -0.126 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.460 -5.703 -2.473 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.624 -4.184 -2.216 1.00 0.00 H new ATOM 0 HG SER A 35 2.454 -3.171 -2.500 1.00 0.00 H new ATOM 478 N GLN A 36 2.266 -3.273 1.026 1.00 0.00 N ATOM 479 CA GLN A 36 2.224 -2.195 2.016 1.00 0.00 C ATOM 480 C GLN A 36 3.187 -1.054 1.656 1.00 0.00 C ATOM 481 O GLN A 36 4.271 -1.290 1.126 1.00 0.00 O ATOM 482 CB GLN A 36 2.549 -2.774 3.405 1.00 0.00 C ATOM 483 CG GLN A 36 2.296 -1.749 4.524 1.00 0.00 C ATOM 484 CD GLN A 36 2.473 -2.329 5.928 1.00 0.00 C ATOM 485 OE1 GLN A 36 3.132 -3.349 6.119 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.872 -1.674 6.925 1.00 0.00 N ATOM 0 H GLN A 36 3.215 -3.579 0.809 1.00 0.00 H new ATOM 0 HA GLN A 36 1.221 -1.768 2.026 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.941 -3.661 3.580 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.591 -3.092 3.432 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.978 -0.908 4.397 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.284 -1.357 4.426 1.00 0.00 H new ATOM 0 HE21 GLN A 36 1.333 -0.830 6.729 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.952 -2.017 7.882 1.00 0.00 H new ATOM 495 N CYS A 37 2.792 0.183 1.992 1.00 0.00 N ATOM 496 CA CYS A 37 3.583 1.399 1.837 1.00 0.00 C ATOM 497 C CYS A 37 4.707 1.443 2.872 1.00 0.00 C ATOM 498 O CYS A 37 4.422 1.526 4.061 1.00 0.00 O ATOM 499 CB CYS A 37 2.660 2.616 1.995 1.00 0.00 C ATOM 500 SG CYS A 37 1.429 2.775 0.682 1.00 0.00 S ATOM 0 H CYS A 37 1.873 0.364 2.396 1.00 0.00 H new ATOM 0 HA CYS A 37 4.039 1.413 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.147 2.549 2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.268 3.520 2.021 1.00 0.00 H new ATOM 505 N LEU A 38 5.970 1.383 2.422 1.00 0.00 N ATOM 506 CA LEU A 38 7.160 1.290 3.270 1.00 0.00 C ATOM 507 C LEU A 38 8.317 2.095 2.657 1.00 0.00 C ATOM 508 O LEU A 38 9.164 2.559 3.452 1.00 0.00 O ATOM 509 CB LEU A 38 7.564 -0.188 3.480 1.00 0.00 C ATOM 510 CG LEU A 38 6.479 -1.081 4.116 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.941 -2.547 4.123 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.144 -0.656 5.558 1.00 0.00 C ATOM 513 OXT LEU A 38 8.351 2.235 1.414 1.00 0.00 O ATOM 0 H LEU A 38 6.194 1.399 1.427 1.00 0.00 H new ATOM 0 HA LEU A 38 6.927 1.717 4.246 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.842 -0.613 2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.453 -0.219 4.110 1.00 0.00 H new ATOM 0 HG LEU A 38 5.579 -0.968 3.511 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.168 -3.170 4.574 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.121 -2.877 3.100 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.861 -2.636 4.700 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.375 -1.315 5.962 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.040 -0.723 6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.779 0.371 5.559 1.00 0.00 H new TER 525 LEU A 38