USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 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 Single : A 1 GLU N :NH3+ -127:sc= -0.189 (180deg=-1.14!) USER MOD Single : A 3 ASN : amide:sc= -0.262 K(o=-0.26,f=-7.1!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -26:sc= 0.546 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00381 USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00187) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl -135:sc=-0.00375 (180deg=-0.197) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.061 USER MOD Single : A 33 ASN : amide:sc= -0.177 K(o=-0.18,f=-0.76) USER MOD Single : A 37 THR OG1 : rot 150:sc= 0.00513 USER MOD Single : A 42 MET CE :methyl -179:sc= 0 (180deg=-0.000159) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.421 -14.235 -18.471 1.00 0.00 N ATOM 2 CA GLU A 1 -11.014 -13.779 -18.294 1.00 0.00 C ATOM 3 C GLU A 1 -10.372 -14.546 -17.137 1.00 0.00 C ATOM 4 O GLU A 1 -10.639 -14.283 -15.981 1.00 0.00 O ATOM 5 CB GLU A 1 -10.998 -12.279 -17.986 1.00 0.00 C ATOM 6 CG GLU A 1 -11.560 -11.506 -19.181 1.00 0.00 C ATOM 7 CD GLU A 1 -11.983 -10.106 -18.728 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.206 -9.932 -17.541 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.078 -9.234 -19.575 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.573 -14.516 -19.461 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.603 -15.048 -17.849 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.070 -13.460 -18.227 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.453 -13.967 -19.209 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.591 -12.074 -17.095 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.980 -11.951 -17.774 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.809 -11.434 -19.967 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.413 -12.037 -19.603 1.00 0.00 H new ATOM 18 N ASP A 2 -9.527 -15.494 -17.438 1.00 0.00 N ATOM 19 CA ASP A 2 -8.869 -16.278 -16.356 1.00 0.00 C ATOM 20 C ASP A 2 -7.395 -16.492 -16.707 1.00 0.00 C ATOM 21 O ASP A 2 -7.066 -17.157 -17.668 1.00 0.00 O ATOM 22 CB ASP A 2 -9.562 -17.635 -16.215 1.00 0.00 C ATOM 23 CG ASP A 2 -8.803 -18.491 -15.197 1.00 0.00 C ATOM 24 OD1 ASP A 2 -7.685 -18.877 -15.494 1.00 0.00 O ATOM 25 OD2 ASP A 2 -9.355 -18.746 -14.140 1.00 0.00 O ATOM 0 H ASP A 2 -9.264 -15.759 -18.387 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.944 -15.733 -15.415 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.594 -17.497 -15.893 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.594 -18.141 -17.180 1.00 0.00 H new ATOM 30 N ASN A 3 -6.504 -15.931 -15.935 1.00 0.00 N ATOM 31 CA ASN A 3 -5.055 -16.104 -16.227 1.00 0.00 C ATOM 32 C ASN A 3 -4.303 -16.397 -14.927 1.00 0.00 C ATOM 33 O ASN A 3 -3.431 -15.654 -14.522 1.00 0.00 O ATOM 34 CB ASN A 3 -4.505 -14.822 -16.858 1.00 0.00 C ATOM 35 CG ASN A 3 -4.832 -13.629 -15.959 1.00 0.00 C ATOM 36 OD1 ASN A 3 -5.460 -13.780 -14.931 1.00 0.00 O ATOM 37 ND2 ASN A 3 -4.428 -12.438 -16.308 1.00 0.00 N ATOM 0 H ASN A 3 -6.718 -15.361 -15.116 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.921 -16.936 -16.919 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.427 -14.904 -16.993 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.940 -14.675 -17.847 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.640 -11.634 -15.717 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.900 -12.311 -17.172 1.00 0.00 H new ATOM 44 N CYS A 4 -4.634 -17.475 -14.271 1.00 0.00 N ATOM 45 CA CYS A 4 -3.938 -17.814 -12.999 1.00 0.00 C ATOM 46 C CYS A 4 -4.185 -19.283 -12.656 1.00 0.00 C ATOM 47 O CYS A 4 -4.711 -20.037 -13.451 1.00 0.00 O ATOM 48 CB CYS A 4 -4.474 -16.934 -11.870 1.00 0.00 C ATOM 49 SG CYS A 4 -6.262 -16.717 -12.064 1.00 0.00 S ATOM 0 H CYS A 4 -5.356 -18.135 -14.561 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.868 -17.642 -13.118 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.256 -17.391 -10.905 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.976 -15.964 -11.884 1.00 0.00 H new ATOM 54 N ILE A 5 -3.812 -19.695 -11.477 1.00 0.00 N ATOM 55 CA ILE A 5 -4.025 -21.114 -11.082 1.00 0.00 C ATOM 56 C ILE A 5 -5.438 -21.279 -10.518 1.00 0.00 C ATOM 57 O ILE A 5 -5.729 -20.855 -9.417 1.00 0.00 O ATOM 58 CB ILE A 5 -3.002 -21.507 -10.013 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.642 -20.886 -10.345 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.870 -23.029 -9.976 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.637 -21.244 -9.247 1.00 0.00 C ATOM 0 H ILE A 5 -3.368 -19.109 -10.769 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.903 -21.755 -11.955 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.336 -21.143 -9.041 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.289 -21.251 -11.309 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.735 -19.803 -10.429 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.142 -23.313 -9.216 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.837 -23.472 -9.736 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.537 -23.389 -10.949 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.331 -20.803 -9.482 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.990 -20.857 -8.291 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.536 -22.328 -9.185 1.00 0.00 H new ATOM 73 N ALA A 6 -6.319 -21.889 -11.263 1.00 0.00 N ATOM 74 CA ALA A 6 -7.711 -22.078 -10.767 1.00 0.00 C ATOM 75 C ALA A 6 -8.031 -23.574 -10.695 1.00 0.00 C ATOM 76 O ALA A 6 -9.103 -23.969 -10.282 1.00 0.00 O ATOM 77 CB ALA A 6 -8.691 -21.394 -11.722 1.00 0.00 C ATOM 0 H ALA A 6 -6.135 -22.264 -12.193 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.804 -21.638 -9.774 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.709 -21.532 -11.359 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.466 -20.329 -11.773 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.597 -21.833 -12.715 1.00 0.00 H new ATOM 83 N GLU A 7 -7.112 -24.411 -11.094 1.00 0.00 N ATOM 84 CA GLU A 7 -7.371 -25.878 -11.046 1.00 0.00 C ATOM 85 C GLU A 7 -7.156 -26.387 -9.620 1.00 0.00 C ATOM 86 O GLU A 7 -6.455 -25.783 -8.833 1.00 0.00 O ATOM 87 CB GLU A 7 -6.409 -26.598 -11.993 1.00 0.00 C ATOM 88 CG GLU A 7 -7.191 -27.604 -12.842 1.00 0.00 C ATOM 89 CD GLU A 7 -6.991 -27.285 -14.326 1.00 0.00 C ATOM 90 OE1 GLU A 7 -5.861 -27.034 -14.711 1.00 0.00 O ATOM 91 OE2 GLU A 7 -7.972 -27.298 -15.051 1.00 0.00 O ATOM 0 H GLU A 7 -6.195 -24.143 -11.450 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.398 -26.075 -11.352 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.906 -25.876 -12.636 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.635 -27.111 -11.422 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.852 -28.618 -12.628 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.251 -27.563 -12.590 1.00 0.00 H new ATOM 98 N ASP A 8 -7.758 -27.494 -9.281 1.00 0.00 N ATOM 99 CA ASP A 8 -7.590 -28.043 -7.906 1.00 0.00 C ATOM 100 C ASP A 8 -6.128 -28.441 -7.692 1.00 0.00 C ATOM 101 O ASP A 8 -5.493 -28.998 -8.564 1.00 0.00 O ATOM 102 CB ASP A 8 -8.484 -29.271 -7.734 1.00 0.00 C ATOM 103 CG ASP A 8 -9.886 -28.956 -8.259 1.00 0.00 C ATOM 104 OD1 ASP A 8 -10.081 -29.046 -9.460 1.00 0.00 O ATOM 105 OD2 ASP A 8 -10.740 -28.631 -7.451 1.00 0.00 O ATOM 0 H ASP A 8 -8.359 -28.042 -9.897 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.871 -27.285 -7.175 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.063 -30.119 -8.274 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.533 -29.555 -6.683 1.00 0.00 H new ATOM 110 N TYR A 9 -5.589 -28.157 -6.538 1.00 0.00 N ATOM 111 CA TYR A 9 -4.170 -28.518 -6.269 1.00 0.00 C ATOM 112 C TYR A 9 -3.259 -27.777 -7.249 1.00 0.00 C ATOM 113 O TYR A 9 -2.089 -28.081 -7.377 1.00 0.00 O ATOM 114 CB TYR A 9 -3.985 -30.027 -6.441 1.00 0.00 C ATOM 115 CG TYR A 9 -4.804 -30.763 -5.379 1.00 0.00 C ATOM 116 CD1 TYR A 9 -6.171 -30.893 -5.516 1.00 0.00 C ATOM 117 CD2 TYR A 9 -4.189 -31.306 -4.269 1.00 0.00 C ATOM 118 CE1 TYR A 9 -6.912 -31.555 -4.559 1.00 0.00 C ATOM 119 CE2 TYR A 9 -4.931 -31.969 -3.312 1.00 0.00 C ATOM 120 CZ TYR A 9 -6.298 -32.099 -3.449 1.00 0.00 C ATOM 121 OH TYR A 9 -7.039 -32.760 -2.491 1.00 0.00 O ATOM 0 H TYR A 9 -6.071 -27.690 -5.770 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.911 -28.235 -5.249 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.303 -30.332 -7.438 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.931 -30.288 -6.349 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.665 -30.473 -6.380 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.120 -31.212 -4.148 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.981 -31.648 -4.679 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.437 -32.390 -2.448 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.445 -33.079 -1.780 1.00 0.00 H new ATOM 131 N GLY A 10 -3.784 -26.805 -7.944 1.00 0.00 N ATOM 132 CA GLY A 10 -2.946 -26.047 -8.913 1.00 0.00 C ATOM 133 C GLY A 10 -1.614 -25.682 -8.252 1.00 0.00 C ATOM 134 O GLY A 10 -1.550 -24.821 -7.397 1.00 0.00 O ATOM 0 H GLY A 10 -4.757 -26.504 -7.882 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.770 -26.647 -9.806 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.466 -25.144 -9.233 1.00 0.00 H new ATOM 138 N LYS A 11 -0.552 -26.332 -8.641 1.00 0.00 N ATOM 139 CA LYS A 11 0.777 -26.026 -8.037 1.00 0.00 C ATOM 140 C LYS A 11 0.952 -24.511 -7.906 1.00 0.00 C ATOM 141 O LYS A 11 0.729 -23.767 -8.841 1.00 0.00 O ATOM 142 CB LYS A 11 1.885 -26.589 -8.928 1.00 0.00 C ATOM 143 CG LYS A 11 1.863 -28.116 -8.862 1.00 0.00 C ATOM 144 CD LYS A 11 2.948 -28.684 -9.780 1.00 0.00 C ATOM 145 CE LYS A 11 3.045 -30.196 -9.579 1.00 0.00 C ATOM 146 NZ LYS A 11 3.026 -30.877 -10.904 1.00 0.00 N ATOM 0 H LYS A 11 -0.546 -27.063 -9.352 1.00 0.00 H new ATOM 0 HA LYS A 11 0.834 -26.482 -7.049 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.744 -26.256 -9.956 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.855 -26.214 -8.602 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.029 -28.448 -7.837 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.884 -28.489 -9.164 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.714 -28.459 -10.820 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.907 -28.215 -9.561 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.962 -30.444 -9.044 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.214 -30.546 -8.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.092 -31.906 -10.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.140 -30.650 -11.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.833 -30.551 -11.473 1.00 0.00 H new ATOM 160 N CYS A 12 1.349 -24.049 -6.751 1.00 0.00 N ATOM 161 CA CYS A 12 1.540 -22.585 -6.558 1.00 0.00 C ATOM 162 C CYS A 12 2.863 -22.338 -5.836 1.00 0.00 C ATOM 163 O CYS A 12 3.711 -23.203 -5.752 1.00 0.00 O ATOM 164 CB CYS A 12 0.381 -22.013 -5.729 1.00 0.00 C ATOM 165 SG CYS A 12 0.588 -22.449 -3.981 1.00 0.00 S ATOM 0 H CYS A 12 1.549 -24.624 -5.933 1.00 0.00 H new ATOM 0 HA CYS A 12 1.559 -22.091 -7.529 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.345 -20.929 -5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.567 -22.403 -6.099 1.00 0.00 H new ATOM 170 N THR A 13 3.039 -21.161 -5.315 1.00 0.00 N ATOM 171 CA THR A 13 4.303 -20.844 -4.593 1.00 0.00 C ATOM 172 C THR A 13 4.056 -19.686 -3.625 1.00 0.00 C ATOM 173 O THR A 13 3.393 -18.722 -3.952 1.00 0.00 O ATOM 174 CB THR A 13 5.384 -20.449 -5.603 1.00 0.00 C ATOM 175 OG1 THR A 13 5.477 -21.449 -6.608 1.00 0.00 O ATOM 176 CG2 THR A 13 6.729 -20.315 -4.888 1.00 0.00 C ATOM 0 H THR A 13 2.361 -20.400 -5.357 1.00 0.00 H new ATOM 0 HA THR A 13 4.635 -21.720 -4.035 1.00 0.00 H new ATOM 0 HB THR A 13 5.123 -19.495 -6.061 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.180 -22.308 -6.243 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.497 -20.034 -5.608 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.656 -19.548 -4.117 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.993 -21.267 -4.429 1.00 0.00 H new ATOM 184 N TRP A 14 4.586 -19.770 -2.435 1.00 0.00 N ATOM 185 CA TRP A 14 4.377 -18.671 -1.453 1.00 0.00 C ATOM 186 C TRP A 14 5.081 -17.405 -1.942 1.00 0.00 C ATOM 187 O TRP A 14 6.294 -17.311 -1.926 1.00 0.00 O ATOM 188 CB TRP A 14 4.940 -19.080 -0.092 1.00 0.00 C ATOM 189 CG TRP A 14 3.782 -19.289 0.886 1.00 0.00 C ATOM 190 CD1 TRP A 14 2.553 -19.712 0.542 1.00 0.00 C ATOM 191 CD2 TRP A 14 3.835 -19.061 2.196 1.00 0.00 C ATOM 192 NE1 TRP A 14 1.890 -19.721 1.699 1.00 0.00 N ATOM 193 CE2 TRP A 14 2.612 -19.330 2.780 1.00 0.00 C ATOM 194 CE3 TRP A 14 4.886 -18.621 2.973 1.00 0.00 C ATOM 195 CZ2 TRP A 14 2.442 -19.157 4.138 1.00 0.00 C ATOM 196 CZ3 TRP A 14 4.717 -18.448 4.331 1.00 0.00 C ATOM 197 CH2 TRP A 14 3.495 -18.717 4.914 1.00 0.00 C ATOM 0 H TRP A 14 5.153 -20.550 -2.102 1.00 0.00 H new ATOM 0 HA TRP A 14 3.309 -18.475 -1.355 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.523 -19.996 -0.186 1.00 0.00 H new ATOM 0 HB3 TRP A 14 5.615 -18.310 0.283 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.189 -19.981 -0.439 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.912 -20.001 1.767 1.00 0.00 H new ATOM 0 HE3 TRP A 14 5.843 -18.412 2.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.485 -19.366 4.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.541 -18.102 4.938 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.363 -18.583 5.978 1.00 0.00 H new ATOM 208 N GLY A 15 4.331 -16.432 -2.376 1.00 0.00 N ATOM 209 CA GLY A 15 4.953 -15.171 -2.868 1.00 0.00 C ATOM 210 C GLY A 15 4.954 -15.171 -4.397 1.00 0.00 C ATOM 211 O GLY A 15 5.612 -14.368 -5.027 1.00 0.00 O ATOM 0 H GLY A 15 3.312 -16.455 -2.412 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.401 -14.309 -2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.972 -15.084 -2.492 1.00 0.00 H new ATOM 215 N GLY A 16 4.222 -16.068 -4.998 1.00 0.00 N ATOM 216 CA GLY A 16 4.179 -16.120 -6.487 1.00 0.00 C ATOM 217 C GLY A 16 2.723 -16.171 -6.957 1.00 0.00 C ATOM 218 O GLY A 16 1.909 -15.355 -6.572 1.00 0.00 O ATOM 0 H GLY A 16 3.652 -16.767 -4.523 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.677 -15.245 -6.906 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.719 -16.996 -6.846 1.00 0.00 H new ATOM 222 N THR A 17 2.388 -17.123 -7.784 1.00 0.00 N ATOM 223 CA THR A 17 0.986 -17.222 -8.276 1.00 0.00 C ATOM 224 C THR A 17 0.170 -18.112 -7.335 1.00 0.00 C ATOM 225 O THR A 17 0.385 -19.305 -7.250 1.00 0.00 O ATOM 226 CB THR A 17 0.981 -17.826 -9.683 1.00 0.00 C ATOM 227 OG1 THR A 17 2.258 -17.646 -10.278 1.00 0.00 O ATOM 228 CG2 THR A 17 -0.084 -17.133 -10.535 1.00 0.00 C ATOM 0 H THR A 17 3.025 -17.836 -8.140 1.00 0.00 H new ATOM 0 HA THR A 17 0.543 -16.227 -8.305 1.00 0.00 H new ATOM 0 HB THR A 17 0.756 -18.891 -9.621 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.257 -18.034 -11.178 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.086 -17.564 -11.536 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.063 -17.273 -10.078 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.138 -16.068 -10.599 1.00 0.00 H new ATOM 236 N LYS A 18 -0.765 -17.539 -6.627 1.00 0.00 N ATOM 237 CA LYS A 18 -1.596 -18.346 -5.690 1.00 0.00 C ATOM 238 C LYS A 18 -2.860 -18.804 -6.425 1.00 0.00 C ATOM 239 O LYS A 18 -3.131 -18.372 -7.526 1.00 0.00 O ATOM 240 CB LYS A 18 -1.958 -17.483 -4.473 1.00 0.00 C ATOM 241 CG LYS A 18 -3.223 -18.010 -3.790 1.00 0.00 C ATOM 242 CD LYS A 18 -3.568 -17.110 -2.601 1.00 0.00 C ATOM 243 CE LYS A 18 -2.772 -17.559 -1.374 1.00 0.00 C ATOM 244 NZ LYS A 18 -1.729 -16.543 -1.057 1.00 0.00 N ATOM 0 H LYS A 18 -0.989 -16.544 -6.658 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.048 -19.223 -5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.130 -17.481 -3.764 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.112 -16.450 -4.786 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.051 -18.030 -4.498 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.068 -19.035 -3.452 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.336 -16.072 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.637 -17.159 -2.392 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.439 -17.688 -0.522 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.306 -18.526 -1.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.134 -16.888 -0.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.138 -16.379 -1.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.186 -15.652 -0.776 1.00 0.00 H new ATOM 258 N CYS A 19 -3.628 -19.682 -5.833 1.00 0.00 N ATOM 259 CA CYS A 19 -4.875 -20.165 -6.502 1.00 0.00 C ATOM 260 C CYS A 19 -5.668 -18.976 -7.047 1.00 0.00 C ATOM 261 O CYS A 19 -6.532 -18.450 -6.377 1.00 0.00 O ATOM 262 CB CYS A 19 -5.746 -20.923 -5.495 1.00 0.00 C ATOM 263 SG CYS A 19 -6.379 -22.435 -6.260 1.00 0.00 S ATOM 0 H CYS A 19 -3.446 -20.086 -4.914 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.598 -20.828 -7.321 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.163 -21.169 -4.607 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.574 -20.294 -5.169 1.00 0.00 H new ATOM 268 N CYS A 20 -5.389 -18.568 -8.261 1.00 0.00 N ATOM 269 CA CYS A 20 -6.115 -17.412 -8.872 1.00 0.00 C ATOM 270 C CYS A 20 -6.450 -16.372 -7.802 1.00 0.00 C ATOM 271 O CYS A 20 -5.673 -15.480 -7.522 1.00 0.00 O ATOM 272 CB CYS A 20 -7.405 -17.912 -9.527 1.00 0.00 C ATOM 273 SG CYS A 20 -7.063 -18.380 -11.242 1.00 0.00 S ATOM 0 H CYS A 20 -4.681 -18.992 -8.861 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.477 -16.948 -9.625 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.798 -18.766 -8.976 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.168 -17.134 -9.495 1.00 0.00 H new ATOM 278 N ARG A 21 -7.602 -16.480 -7.202 1.00 0.00 N ATOM 279 CA ARG A 21 -7.993 -15.508 -6.155 1.00 0.00 C ATOM 280 C ARG A 21 -9.252 -16.015 -5.448 1.00 0.00 C ATOM 281 O ARG A 21 -10.271 -15.356 -5.424 1.00 0.00 O ATOM 282 CB ARG A 21 -8.271 -14.147 -6.796 1.00 0.00 C ATOM 283 CG ARG A 21 -7.048 -13.244 -6.620 1.00 0.00 C ATOM 284 CD ARG A 21 -7.458 -11.973 -5.875 1.00 0.00 C ATOM 285 NE ARG A 21 -7.725 -12.300 -4.446 1.00 0.00 N ATOM 286 CZ ARG A 21 -6.871 -13.022 -3.773 1.00 0.00 C ATOM 287 NH1 ARG A 21 -5.701 -12.533 -3.467 1.00 0.00 N ATOM 288 NH2 ARG A 21 -7.190 -14.233 -3.404 1.00 0.00 N ATOM 0 H ARG A 21 -8.291 -17.206 -7.396 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.185 -15.401 -5.431 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.496 -14.271 -7.855 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.146 -13.687 -6.336 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.271 -13.770 -6.065 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.628 -12.989 -7.593 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.668 -11.226 -5.947 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.348 -11.541 -6.333 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.574 -11.960 -3.994 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.453 -11.586 -3.754 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.034 -13.098 -2.941 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.106 -14.614 -3.642 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.523 -14.798 -2.878 1.00 0.00 H new ATOM 302 N GLY A 22 -9.186 -17.185 -4.872 1.00 0.00 N ATOM 303 CA GLY A 22 -10.377 -17.735 -4.167 1.00 0.00 C ATOM 304 C GLY A 22 -9.950 -18.835 -3.189 1.00 0.00 C ATOM 305 O GLY A 22 -10.525 -18.985 -2.129 1.00 0.00 O ATOM 0 H GLY A 22 -8.359 -17.782 -4.860 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.890 -16.938 -3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.085 -18.137 -4.892 1.00 0.00 H new ATOM 309 N ARG A 23 -8.951 -19.608 -3.528 1.00 0.00 N ATOM 310 CA ARG A 23 -8.510 -20.690 -2.599 1.00 0.00 C ATOM 311 C ARG A 23 -7.052 -20.458 -2.183 1.00 0.00 C ATOM 312 O ARG A 23 -6.228 -20.107 -3.004 1.00 0.00 O ATOM 313 CB ARG A 23 -8.610 -22.059 -3.288 1.00 0.00 C ATOM 314 CG ARG A 23 -9.588 -21.998 -4.464 1.00 0.00 C ATOM 315 CD ARG A 23 -10.458 -23.256 -4.469 1.00 0.00 C ATOM 316 NE ARG A 23 -11.775 -22.947 -5.092 1.00 0.00 N ATOM 317 CZ ARG A 23 -12.184 -23.632 -6.124 1.00 0.00 C ATOM 318 NH1 ARG A 23 -12.858 -24.736 -5.948 1.00 0.00 N ATOM 319 NH2 ARG A 23 -11.920 -23.214 -7.331 1.00 0.00 N ATOM 0 H ARG A 23 -8.426 -19.538 -4.400 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.157 -20.673 -1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.626 -22.367 -3.641 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.941 -22.810 -2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.215 -21.110 -4.384 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.040 -21.918 -5.403 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.960 -24.053 -5.022 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.601 -23.616 -3.450 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.357 -22.200 -4.712 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.065 -25.062 -5.004 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.178 -25.272 -6.755 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.394 -22.351 -7.468 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.240 -23.750 -8.138 1.00 0.00 H new ATOM 333 N PRO A 24 -6.777 -20.657 -0.916 1.00 0.00 N ATOM 334 CA PRO A 24 -5.419 -20.474 -0.372 1.00 0.00 C ATOM 335 C PRO A 24 -4.489 -21.560 -0.917 1.00 0.00 C ATOM 336 O PRO A 24 -4.813 -22.254 -1.861 1.00 0.00 O ATOM 337 CB PRO A 24 -5.580 -20.631 1.145 1.00 0.00 C ATOM 338 CG PRO A 24 -7.046 -21.053 1.421 1.00 0.00 C ATOM 339 CD PRO A 24 -7.791 -21.057 0.077 1.00 0.00 C ATOM 0 HA PRO A 24 -4.988 -19.510 -0.644 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.887 -21.381 1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.349 -19.695 1.653 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.080 -22.041 1.880 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.518 -20.361 2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.197 -22.043 -0.147 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.630 -20.362 0.088 1.00 0.00 H new ATOM 347 N CYS A 25 -3.338 -21.711 -0.328 1.00 0.00 N ATOM 348 CA CYS A 25 -2.386 -22.752 -0.808 1.00 0.00 C ATOM 349 C CYS A 25 -1.784 -23.476 0.400 1.00 0.00 C ATOM 350 O CYS A 25 -1.800 -22.973 1.506 1.00 0.00 O ATOM 351 CB CYS A 25 -1.274 -22.090 -1.623 1.00 0.00 C ATOM 352 SG CYS A 25 -1.293 -22.750 -3.310 1.00 0.00 S ATOM 0 H CYS A 25 -3.014 -21.159 0.466 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.911 -23.470 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.415 -21.009 -1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.306 -22.277 -1.158 1.00 0.00 H new ATOM 357 N ARG A 26 -1.256 -24.654 0.201 1.00 0.00 N ATOM 358 CA ARG A 26 -0.657 -25.403 1.344 1.00 0.00 C ATOM 359 C ARG A 26 0.540 -26.219 0.851 1.00 0.00 C ATOM 360 O ARG A 26 0.545 -26.731 -0.250 1.00 0.00 O ATOM 361 CB ARG A 26 -1.709 -26.343 1.936 1.00 0.00 C ATOM 362 CG ARG A 26 -1.075 -27.203 3.033 1.00 0.00 C ATOM 363 CD ARG A 26 -1.761 -28.571 3.068 1.00 0.00 C ATOM 364 NE ARG A 26 -0.779 -29.628 2.699 1.00 0.00 N ATOM 365 CZ ARG A 26 -1.189 -30.845 2.466 1.00 0.00 C ATOM 366 NH1 ARG A 26 -2.212 -31.050 1.682 1.00 0.00 N ATOM 367 NH2 ARG A 26 -0.575 -31.856 3.016 1.00 0.00 N ATOM 0 H ARG A 26 -1.213 -25.129 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.323 -24.700 2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.537 -25.765 2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.122 -26.980 1.154 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.008 -27.324 2.845 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.174 -26.710 4.000 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.162 -28.763 4.063 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.604 -28.585 2.377 1.00 0.00 H new ATOM 0 HE ARG A 26 0.213 -29.401 2.628 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.691 -30.259 1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.532 -32.001 1.500 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.225 -31.695 3.628 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.895 -32.807 2.834 1.00 0.00 H new ATOM 381 N CYS A 27 1.558 -26.346 1.661 1.00 0.00 N ATOM 382 CA CYS A 27 2.754 -27.129 1.240 1.00 0.00 C ATOM 383 C CYS A 27 2.916 -28.348 2.152 1.00 0.00 C ATOM 384 O CYS A 27 2.294 -28.446 3.191 1.00 0.00 O ATOM 385 CB CYS A 27 4.002 -26.251 1.341 1.00 0.00 C ATOM 386 SG CYS A 27 4.388 -25.564 -0.288 1.00 0.00 S ATOM 0 H CYS A 27 1.612 -25.941 2.596 1.00 0.00 H new ATOM 0 HA CYS A 27 2.624 -27.460 0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.837 -25.446 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.844 -26.838 1.709 1.00 0.00 H new ATOM 391 N SER A 28 3.752 -29.276 1.773 1.00 0.00 N ATOM 392 CA SER A 28 3.955 -30.487 2.616 1.00 0.00 C ATOM 393 C SER A 28 5.081 -30.229 3.621 1.00 0.00 C ATOM 394 O SER A 28 6.130 -30.837 3.559 1.00 0.00 O ATOM 395 CB SER A 28 4.333 -31.673 1.725 1.00 0.00 C ATOM 396 OG SER A 28 3.755 -31.502 0.440 1.00 0.00 O ATOM 0 H SER A 28 4.303 -29.247 0.915 1.00 0.00 H new ATOM 0 HA SER A 28 3.033 -30.712 3.152 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.417 -31.748 1.641 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.983 -32.604 2.172 1.00 0.00 H new ATOM 0 HG SER A 28 3.998 -32.260 -0.132 1.00 0.00 H new ATOM 402 N MET A 29 4.870 -29.332 4.545 1.00 0.00 N ATOM 403 CA MET A 29 5.929 -29.036 5.550 1.00 0.00 C ATOM 404 C MET A 29 7.284 -28.936 4.848 1.00 0.00 C ATOM 405 O MET A 29 8.317 -29.203 5.430 1.00 0.00 O ATOM 406 CB MET A 29 5.973 -30.158 6.588 1.00 0.00 C ATOM 407 CG MET A 29 4.548 -30.505 7.025 1.00 0.00 C ATOM 408 SD MET A 29 4.601 -31.410 8.591 1.00 0.00 S ATOM 409 CE MET A 29 4.785 -29.972 9.676 1.00 0.00 C ATOM 0 H MET A 29 4.011 -28.792 4.647 1.00 0.00 H new ATOM 0 HA MET A 29 5.707 -28.091 6.046 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.460 -31.038 6.168 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.564 -29.848 7.450 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.959 -29.595 7.138 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.058 -31.108 6.260 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.557 -30.173 10.419 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.070 -29.103 9.083 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.839 -29.773 10.180 1.00 0.00 H new ATOM 419 N ILE A 30 7.288 -28.556 3.601 1.00 0.00 N ATOM 420 CA ILE A 30 8.579 -28.440 2.860 1.00 0.00 C ATOM 421 C ILE A 30 8.946 -26.963 2.709 1.00 0.00 C ATOM 422 O ILE A 30 9.828 -26.461 3.378 1.00 0.00 O ATOM 423 CB ILE A 30 8.455 -29.085 1.472 1.00 0.00 C ATOM 424 CG1 ILE A 30 6.985 -29.147 1.045 1.00 0.00 C ATOM 425 CG2 ILE A 30 9.025 -30.504 1.521 1.00 0.00 C ATOM 426 CD1 ILE A 30 6.903 -29.384 -0.463 1.00 0.00 C ATOM 0 H ILE A 30 6.455 -28.320 3.062 1.00 0.00 H new ATOM 0 HA ILE A 30 9.359 -28.957 3.419 1.00 0.00 H new ATOM 0 HB ILE A 30 9.010 -28.484 0.751 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.474 -29.948 1.578 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.480 -28.217 1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.939 -30.965 0.537 1.00 0.00 H new ATOM 0 HG22 ILE A 30 10.075 -30.465 1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.468 -31.095 2.249 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.857 -29.428 -0.768 1.00 0.00 H new ATOM 0 HD12 ILE A 30 7.400 -28.567 -0.987 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.393 -30.325 -0.711 1.00 0.00 H new ATOM 438 N GLY A 31 8.278 -26.265 1.836 1.00 0.00 N ATOM 439 CA GLY A 31 8.588 -24.820 1.642 1.00 0.00 C ATOM 440 C GLY A 31 8.957 -24.570 0.178 1.00 0.00 C ATOM 441 O GLY A 31 9.721 -23.678 -0.136 1.00 0.00 O ATOM 0 H GLY A 31 7.530 -26.631 1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.727 -24.212 1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.411 -24.523 2.292 1.00 0.00 H new ATOM 445 N THR A 32 8.420 -25.350 -0.720 1.00 0.00 N ATOM 446 CA THR A 32 8.739 -25.156 -2.162 1.00 0.00 C ATOM 447 C THR A 32 7.580 -25.675 -3.014 1.00 0.00 C ATOM 448 O THR A 32 6.903 -24.921 -3.685 1.00 0.00 O ATOM 449 CB THR A 32 10.014 -25.930 -2.509 1.00 0.00 C ATOM 450 OG1 THR A 32 10.002 -27.182 -1.840 1.00 0.00 O ATOM 451 CG2 THR A 32 11.239 -25.126 -2.071 1.00 0.00 C ATOM 0 H THR A 32 7.774 -26.113 -0.517 1.00 0.00 H new ATOM 0 HA THR A 32 8.891 -24.095 -2.363 1.00 0.00 H new ATOM 0 HB THR A 32 10.058 -26.093 -3.586 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.817 -27.680 -2.062 1.00 0.00 H new ATOM 0 HG21 THR A 32 12.145 -25.679 -2.319 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.247 -24.166 -2.587 1.00 0.00 H new ATOM 0 HG23 THR A 32 11.199 -24.959 -0.995 1.00 0.00 H new ATOM 459 N ASN A 33 7.343 -26.958 -2.993 1.00 0.00 N ATOM 460 CA ASN A 33 6.227 -27.523 -3.801 1.00 0.00 C ATOM 461 C ASN A 33 4.905 -27.323 -3.056 1.00 0.00 C ATOM 462 O ASN A 33 4.685 -27.884 -2.001 1.00 0.00 O ATOM 463 CB ASN A 33 6.466 -29.017 -4.026 1.00 0.00 C ATOM 464 CG ASN A 33 6.854 -29.257 -5.486 1.00 0.00 C ATOM 465 OD1 ASN A 33 6.287 -28.663 -6.382 1.00 0.00 O ATOM 466 ND2 ASN A 33 7.804 -30.107 -5.767 1.00 0.00 N ATOM 0 H ASN A 33 7.874 -27.639 -2.451 1.00 0.00 H new ATOM 0 HA ASN A 33 6.181 -27.014 -4.764 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.256 -29.373 -3.365 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.566 -29.581 -3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.070 -30.272 -6.738 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.280 -30.606 -5.016 1.00 0.00 H new ATOM 473 N CYS A 34 4.024 -26.525 -3.596 1.00 0.00 N ATOM 474 CA CYS A 34 2.718 -26.289 -2.920 1.00 0.00 C ATOM 475 C CYS A 34 1.578 -26.710 -3.850 1.00 0.00 C ATOM 476 O CYS A 34 1.730 -26.751 -5.055 1.00 0.00 O ATOM 477 CB CYS A 34 2.576 -24.805 -2.591 1.00 0.00 C ATOM 478 SG CYS A 34 2.716 -24.558 -0.804 1.00 0.00 S ATOM 0 H CYS A 34 4.153 -26.026 -4.476 1.00 0.00 H new ATOM 0 HA CYS A 34 2.676 -26.874 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.347 -24.233 -3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.613 -24.435 -2.944 1.00 0.00 H new ATOM 483 N GLU A 35 0.435 -27.022 -3.300 1.00 0.00 N ATOM 484 CA GLU A 35 -0.713 -27.440 -4.156 1.00 0.00 C ATOM 485 C GLU A 35 -1.985 -26.739 -3.677 1.00 0.00 C ATOM 486 O GLU A 35 -2.464 -26.979 -2.586 1.00 0.00 O ATOM 487 CB GLU A 35 -0.910 -28.959 -4.069 1.00 0.00 C ATOM 488 CG GLU A 35 0.400 -29.635 -3.655 1.00 0.00 C ATOM 489 CD GLU A 35 0.390 -31.093 -4.115 1.00 0.00 C ATOM 490 OE1 GLU A 35 -0.052 -31.341 -5.225 1.00 0.00 O ATOM 491 OE2 GLU A 35 0.823 -31.938 -3.349 1.00 0.00 O ATOM 0 H GLU A 35 0.247 -27.006 -2.298 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.504 -27.164 -5.190 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.693 -29.192 -3.347 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.240 -29.347 -5.033 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.247 -29.110 -4.095 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.521 -29.585 -2.573 1.00 0.00 H new ATOM 498 N CYS A 36 -2.535 -25.872 -4.482 1.00 0.00 N ATOM 499 CA CYS A 36 -3.776 -25.156 -4.074 1.00 0.00 C ATOM 500 C CYS A 36 -4.747 -26.150 -3.434 1.00 0.00 C ATOM 501 O CYS A 36 -5.201 -27.083 -4.066 1.00 0.00 O ATOM 502 CB CYS A 36 -4.422 -24.529 -5.309 1.00 0.00 C ATOM 503 SG CYS A 36 -6.047 -23.865 -4.873 1.00 0.00 S ATOM 0 H CYS A 36 -2.178 -25.628 -5.406 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.533 -24.375 -3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.787 -23.735 -5.701 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.522 -25.275 -6.098 1.00 0.00 H new ATOM 508 N THR A 37 -5.074 -25.959 -2.183 1.00 0.00 N ATOM 509 CA THR A 37 -6.016 -26.898 -1.512 1.00 0.00 C ATOM 510 C THR A 37 -7.423 -26.286 -1.482 1.00 0.00 C ATOM 511 O THR A 37 -7.611 -25.211 -0.947 1.00 0.00 O ATOM 512 CB THR A 37 -5.558 -27.144 -0.075 1.00 0.00 C ATOM 513 OG1 THR A 37 -4.380 -26.391 0.180 1.00 0.00 O ATOM 514 CG2 THR A 37 -5.273 -28.632 0.128 1.00 0.00 C ATOM 0 H THR A 37 -4.730 -25.196 -1.600 1.00 0.00 H new ATOM 0 HA THR A 37 -6.032 -27.838 -2.064 1.00 0.00 H new ATOM 0 HB THR A 37 -6.343 -26.834 0.614 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.347 -26.147 1.128 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.947 -28.803 1.154 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.179 -29.206 -0.065 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.489 -28.950 -0.560 1.00 0.00 H new ATOM 522 N PRO A 38 -8.372 -26.985 -2.053 1.00 0.00 N ATOM 523 CA PRO A 38 -9.768 -26.516 -2.097 1.00 0.00 C ATOM 524 C PRO A 38 -10.340 -26.432 -0.679 1.00 0.00 C ATOM 525 O PRO A 38 -9.618 -26.486 0.298 1.00 0.00 O ATOM 526 CB PRO A 38 -10.516 -27.579 -2.908 1.00 0.00 C ATOM 527 CG PRO A 38 -9.495 -28.679 -3.300 1.00 0.00 C ATOM 528 CD PRO A 38 -8.133 -28.281 -2.713 1.00 0.00 C ATOM 0 HA PRO A 38 -9.857 -25.524 -2.539 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.330 -28.005 -2.321 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.962 -27.137 -3.799 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.810 -29.648 -2.913 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.432 -28.773 -4.384 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.775 -29.027 -2.003 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.376 -28.194 -3.493 1.00 0.00 H new ATOM 536 N ARG A 39 -11.631 -26.296 -0.563 1.00 0.00 N ATOM 537 CA ARG A 39 -12.253 -26.208 0.789 1.00 0.00 C ATOM 538 C ARG A 39 -13.771 -26.354 0.662 1.00 0.00 C ATOM 539 O ARG A 39 -14.430 -25.557 0.025 1.00 0.00 O ATOM 540 CB ARG A 39 -11.921 -24.854 1.416 1.00 0.00 C ATOM 541 CG ARG A 39 -11.184 -25.074 2.739 1.00 0.00 C ATOM 542 CD ARG A 39 -11.373 -23.851 3.637 1.00 0.00 C ATOM 543 NE ARG A 39 -10.524 -22.733 3.138 1.00 0.00 N ATOM 544 CZ ARG A 39 -10.033 -21.862 3.976 1.00 0.00 C ATOM 545 NH1 ARG A 39 -9.411 -22.268 5.050 1.00 0.00 N ATOM 546 NH2 ARG A 39 -10.163 -20.586 3.741 1.00 0.00 N ATOM 0 H ARG A 39 -12.283 -26.242 -1.345 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.863 -27.006 1.421 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.303 -24.268 0.736 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -12.835 -24.286 1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.565 -25.966 3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.123 -25.242 2.553 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -12.421 -23.551 3.645 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.104 -24.096 4.664 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.327 -22.649 2.141 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.309 -23.266 5.234 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.027 -21.587 5.705 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.649 -20.269 2.902 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.779 -19.905 4.396 1.00 0.00 H new ATOM 560 N LEU A 40 -14.331 -27.366 1.266 1.00 0.00 N ATOM 561 CA LEU A 40 -15.800 -27.564 1.181 1.00 0.00 C ATOM 562 C LEU A 40 -16.509 -26.232 1.438 1.00 0.00 C ATOM 563 O LEU A 40 -16.506 -25.718 2.539 1.00 0.00 O ATOM 564 CB LEU A 40 -16.225 -28.584 2.237 1.00 0.00 C ATOM 565 CG LEU A 40 -15.556 -29.929 1.944 1.00 0.00 C ATOM 566 CD1 LEU A 40 -15.943 -30.936 3.029 1.00 0.00 C ATOM 567 CD2 LEU A 40 -16.022 -30.445 0.580 1.00 0.00 C ATOM 0 H LEU A 40 -13.831 -28.065 1.815 1.00 0.00 H new ATOM 0 HA LEU A 40 -16.069 -27.928 0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -15.943 -28.234 3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.309 -28.696 2.234 1.00 0.00 H new ATOM 0 HG LEU A 40 -14.473 -29.802 1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -15.467 -31.895 2.822 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -15.612 -30.569 4.001 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -17.026 -31.063 3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -15.546 -31.403 0.371 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -17.104 -30.573 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -15.748 -29.727 -0.193 1.00 0.00 H new ATOM 579 N ILE A 41 -17.117 -25.670 0.429 1.00 0.00 N ATOM 580 CA ILE A 41 -17.826 -24.373 0.614 1.00 0.00 C ATOM 581 C ILE A 41 -18.774 -24.472 1.811 1.00 0.00 C ATOM 582 O ILE A 41 -19.831 -25.066 1.730 1.00 0.00 O ATOM 583 CB ILE A 41 -18.628 -24.046 -0.646 1.00 0.00 C ATOM 584 CG1 ILE A 41 -19.293 -22.677 -0.487 1.00 0.00 C ATOM 585 CG2 ILE A 41 -19.706 -25.114 -0.853 1.00 0.00 C ATOM 586 CD1 ILE A 41 -19.395 -21.998 -1.854 1.00 0.00 C ATOM 0 H ILE A 41 -17.153 -26.053 -0.515 1.00 0.00 H new ATOM 0 HA ILE A 41 -17.096 -23.584 0.795 1.00 0.00 H new ATOM 0 HB ILE A 41 -17.961 -24.028 -1.508 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -20.285 -22.791 -0.051 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -18.714 -22.057 0.197 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -20.279 -24.883 -1.751 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -19.234 -26.090 -0.965 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -20.373 -25.130 0.009 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -19.869 -21.023 -1.741 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -18.397 -21.870 -2.272 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -19.993 -22.616 -2.524 1.00 0.00 H new ATOM 598 N MET A 42 -18.406 -23.894 2.922 1.00 0.00 N ATOM 599 CA MET A 42 -19.289 -23.957 4.122 1.00 0.00 C ATOM 600 C MET A 42 -18.568 -23.335 5.319 1.00 0.00 C ATOM 601 O MET A 42 -17.476 -22.815 5.197 1.00 0.00 O ATOM 602 CB MET A 42 -19.625 -25.416 4.432 1.00 0.00 C ATOM 603 CG MET A 42 -21.144 -25.601 4.430 1.00 0.00 C ATOM 604 SD MET A 42 -21.559 -27.183 5.207 1.00 0.00 S ATOM 605 CE MET A 42 -21.273 -28.230 3.759 1.00 0.00 C ATOM 0 H MET A 42 -17.534 -23.382 3.051 1.00 0.00 H new ATOM 0 HA MET A 42 -20.209 -23.406 3.925 1.00 0.00 H new ATOM 0 HB2 MET A 42 -19.167 -26.071 3.691 1.00 0.00 H new ATOM 0 HB3 MET A 42 -19.215 -25.697 5.402 1.00 0.00 H new ATOM 0 HG2 MET A 42 -21.622 -24.783 4.969 1.00 0.00 H new ATOM 0 HG3 MET A 42 -21.523 -25.575 3.408 1.00 0.00 H new ATOM 0 HE1 MET A 42 -21.491 -29.268 4.012 1.00 0.00 H new ATOM 0 HE2 MET A 42 -21.924 -27.911 2.945 1.00 0.00 H new ATOM 0 HE3 MET A 42 -20.232 -28.143 3.447 1.00 0.00 H new ATOM 615 N GLU A 43 -19.169 -23.383 6.476 1.00 0.00 N ATOM 616 CA GLU A 43 -18.516 -22.793 7.679 1.00 0.00 C ATOM 617 C GLU A 43 -18.328 -21.289 7.472 1.00 0.00 C ATOM 618 O GLU A 43 -17.603 -20.639 8.199 1.00 0.00 O ATOM 619 CB GLU A 43 -17.152 -23.454 7.890 1.00 0.00 C ATOM 620 CG GLU A 43 -16.550 -22.970 9.211 1.00 0.00 C ATOM 621 CD GLU A 43 -15.223 -22.261 8.936 1.00 0.00 C ATOM 622 OE1 GLU A 43 -15.004 -21.876 7.799 1.00 0.00 O ATOM 623 OE2 GLU A 43 -14.447 -22.116 9.866 1.00 0.00 O ATOM 0 H GLU A 43 -20.083 -23.805 6.641 1.00 0.00 H new ATOM 0 HA GLU A 43 -19.143 -22.962 8.554 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -17.260 -24.539 7.903 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -16.485 -23.209 7.063 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -17.241 -22.291 9.711 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -16.391 -23.814 9.882 1.00 0.00 H new ATOM 630 N GLY A 44 -18.974 -20.731 6.486 1.00 0.00 N ATOM 631 CA GLY A 44 -18.831 -19.269 6.236 1.00 0.00 C ATOM 632 C GLY A 44 -18.721 -19.019 4.731 1.00 0.00 C ATOM 633 O GLY A 44 -17.763 -18.443 4.255 1.00 0.00 O ATOM 0 H GLY A 44 -19.594 -21.223 5.843 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -19.689 -18.734 6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -17.946 -18.887 6.745 1.00 0.00 H new ATOM 637 N LEU A 45 -19.696 -19.447 3.976 1.00 0.00 N ATOM 638 CA LEU A 45 -19.645 -19.234 2.503 1.00 0.00 C ATOM 639 C LEU A 45 -20.280 -17.884 2.162 1.00 0.00 C ATOM 640 O LEU A 45 -20.826 -17.212 3.015 1.00 0.00 O ATOM 641 CB LEU A 45 -20.415 -20.353 1.800 1.00 0.00 C ATOM 642 CG LEU A 45 -21.887 -20.296 2.213 1.00 0.00 C ATOM 643 CD1 LEU A 45 -22.758 -20.095 0.971 1.00 0.00 C ATOM 644 CD2 LEU A 45 -22.277 -21.606 2.902 1.00 0.00 C ATOM 0 H LEU A 45 -20.525 -19.935 4.316 1.00 0.00 H new ATOM 0 HA LEU A 45 -18.607 -19.242 2.169 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.325 -20.247 0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -19.990 -21.322 2.062 1.00 0.00 H new ATOM 0 HG LEU A 45 -22.038 -19.465 2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -23.807 -20.054 1.265 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -22.482 -19.162 0.480 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -22.606 -20.926 0.282 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -23.326 -21.564 3.196 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -22.126 -22.438 2.214 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -21.658 -21.750 3.787 1.00 0.00 H new ATOM 656 N SER A 46 -20.214 -17.483 0.923 1.00 0.00 N ATOM 657 CA SER A 46 -20.814 -16.176 0.530 1.00 0.00 C ATOM 658 C SER A 46 -19.933 -15.034 1.044 1.00 0.00 C ATOM 659 O SER A 46 -19.542 -15.010 2.194 1.00 0.00 O ATOM 660 CB SER A 46 -22.214 -16.055 1.137 1.00 0.00 C ATOM 661 OG SER A 46 -23.159 -15.826 0.104 1.00 0.00 O ATOM 0 H SER A 46 -19.771 -18.003 0.165 1.00 0.00 H new ATOM 0 HA SER A 46 -20.883 -16.120 -0.556 1.00 0.00 H new ATOM 0 HB2 SER A 46 -22.466 -16.966 1.680 1.00 0.00 H new ATOM 0 HB3 SER A 46 -22.241 -15.237 1.857 1.00 0.00 H new ATOM 0 HG SER A 46 -24.056 -15.750 0.492 1.00 0.00 H new ATOM 667 N PHE A 47 -19.618 -14.089 0.201 1.00 0.00 N ATOM 668 CA PHE A 47 -18.764 -12.950 0.640 1.00 0.00 C ATOM 669 C PHE A 47 -17.467 -13.489 1.248 1.00 0.00 C ATOM 670 O PHE A 47 -17.221 -14.679 1.257 1.00 0.00 O ATOM 671 CB PHE A 47 -19.512 -12.123 1.687 1.00 0.00 C ATOM 672 CG PHE A 47 -20.356 -11.056 0.986 1.00 0.00 C ATOM 673 CD1 PHE A 47 -19.788 -10.225 0.037 1.00 0.00 C ATOM 674 CD2 PHE A 47 -21.696 -10.907 1.294 1.00 0.00 C ATOM 675 CE1 PHE A 47 -20.548 -9.262 -0.595 1.00 0.00 C ATOM 676 CE2 PHE A 47 -22.456 -9.945 0.661 1.00 0.00 C ATOM 677 CZ PHE A 47 -21.882 -9.122 -0.282 1.00 0.00 C ATOM 0 H PHE A 47 -19.916 -14.057 -0.774 1.00 0.00 H new ATOM 0 HA PHE A 47 -18.530 -12.321 -0.219 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -20.151 -12.770 2.289 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -18.803 -11.652 2.368 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -18.742 -10.331 -0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -22.151 -11.548 2.035 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -20.097 -8.618 -1.335 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -23.502 -9.837 0.905 1.00 0.00 H new ATOM 0 HZ PHE A 47 -22.477 -8.368 -0.776 1.00 0.00 H new ATOM 687 N ALA A 48 -16.634 -12.622 1.757 1.00 0.00 N ATOM 688 CA ALA A 48 -15.353 -13.085 2.363 1.00 0.00 C ATOM 689 C ALA A 48 -14.524 -13.814 1.305 1.00 0.00 C ATOM 690 O ALA A 48 -14.476 -13.334 0.183 1.00 0.00 O ATOM 691 CB ALA A 48 -15.652 -14.039 3.523 1.00 0.00 C ATOM 692 OXT ALA A 48 -13.949 -14.839 1.632 1.00 0.00 O ATOM 0 H ALA A 48 -16.785 -11.614 1.779 1.00 0.00 H new ATOM 0 HA ALA A 48 -14.795 -12.225 2.734 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -14.716 -14.378 3.966 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -16.244 -13.520 4.277 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -16.210 -14.899 3.152 1.00 0.00 H new TER 698 ALA A 48