USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 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 33 HIS : no HD1:sc= -0.132 K(o=0.87,f=-0.69) USER MOD Set 1.2: A 44 THR OG1 : rot 61:sc= 0.998 USER MOD Single : A 2 THR OG1 : rot 29:sc= 0.297 USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= -0.0336 (180deg=-0.207) USER MOD Single : A 9 THR OG1 : rot 41:sc= 0.921 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0869 USER MOD Single : A 16 ASN : amide:sc= 0.643 K(o=0.64,f=-7.5!) USER MOD Single : A 17 LYS NZ :NH3+ -122:sc= 0.355 (180deg=-0.479!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.0484) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= -0.599 (180deg=-0.7) USER MOD Single : A 30 SER OG : rot 180:sc= -1.62! USER MOD Single : A 35 SER OG : rot 180:sc= -0.108 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 164:sc= 1.24 (180deg=0.937) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -7.997 8.844 -7.145 1.00 0.00 N ATOM 14 CA THR A 2 -7.219 8.329 -6.025 1.00 0.00 C ATOM 15 C THR A 2 -7.498 6.839 -5.842 1.00 0.00 C ATOM 16 O THR A 2 -8.409 6.453 -5.105 1.00 0.00 O ATOM 17 CB THR A 2 -7.555 9.081 -4.720 1.00 0.00 C ATOM 18 OG1 THR A 2 -7.654 10.488 -4.977 1.00 0.00 O ATOM 19 CG2 THR A 2 -6.491 8.835 -3.661 1.00 0.00 C ATOM 0 HA THR A 2 -6.163 8.482 -6.248 1.00 0.00 H new ATOM 0 HB THR A 2 -8.510 8.707 -4.350 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.944 10.632 -5.902 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.751 9.376 -2.751 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.433 7.768 -3.445 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.526 9.184 -4.027 1.00 0.00 H new ATOM 27 N CYS A 3 -6.740 6.009 -6.535 1.00 0.00 N ATOM 28 CA CYS A 3 -6.937 4.570 -6.466 1.00 0.00 C ATOM 29 C CYS A 3 -6.115 3.934 -5.362 1.00 0.00 C ATOM 30 O CYS A 3 -4.992 4.349 -5.091 1.00 0.00 O ATOM 31 CB CYS A 3 -6.623 3.934 -7.815 1.00 0.00 C ATOM 32 SG CYS A 3 -7.929 4.224 -9.041 1.00 0.00 S ATOM 0 H CYS A 3 -5.983 6.305 -7.152 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.984 4.389 -6.224 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.681 4.334 -8.191 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.484 2.861 -7.684 1.00 0.00 H new ATOM 37 N LYS A 4 -6.697 2.922 -4.732 1.00 0.00 N ATOM 38 CA LYS A 4 -6.044 2.202 -3.650 1.00 0.00 C ATOM 39 C LYS A 4 -6.098 0.706 -3.911 1.00 0.00 C ATOM 40 O LYS A 4 -7.136 0.179 -4.308 1.00 0.00 O ATOM 41 CB LYS A 4 -6.721 2.494 -2.308 1.00 0.00 C ATOM 42 CG LYS A 4 -6.784 3.968 -1.950 1.00 0.00 C ATOM 43 CD LYS A 4 -7.359 4.183 -0.559 1.00 0.00 C ATOM 44 CE LYS A 4 -8.801 3.705 -0.465 1.00 0.00 C ATOM 45 NZ LYS A 4 -9.695 4.435 -1.408 1.00 0.00 N ATOM 0 H LYS A 4 -7.631 2.579 -4.956 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.007 2.536 -3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.735 2.094 -2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.186 1.963 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.784 4.398 -2.001 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.396 4.495 -2.682 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.751 3.651 0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.309 5.242 -0.305 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.843 2.637 -0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.162 3.840 0.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.687 4.230 -1.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.524 5.458 -1.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.498 4.127 -2.382 1.00 0.00 H new ATOM 59 N ALA A 5 -4.982 0.042 -3.676 1.00 0.00 N ATOM 60 CA ALA A 5 -4.867 -1.396 -3.860 1.00 0.00 C ATOM 61 C ALA A 5 -3.625 -1.884 -3.138 1.00 0.00 C ATOM 62 O ALA A 5 -2.556 -1.286 -3.275 1.00 0.00 O ATOM 63 CB ALA A 5 -4.797 -1.749 -5.341 1.00 0.00 C ATOM 0 H ALA A 5 -4.124 0.486 -3.350 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.749 -1.885 -3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.711 -2.830 -5.454 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.702 -1.403 -5.841 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.928 -1.267 -5.789 1.00 0.00 H new ATOM 69 N GLU A 6 -3.764 -2.935 -2.347 1.00 0.00 N ATOM 70 CA GLU A 6 -2.639 -3.457 -1.592 1.00 0.00 C ATOM 71 C GLU A 6 -1.554 -3.982 -2.515 1.00 0.00 C ATOM 72 O GLU A 6 -1.838 -4.598 -3.544 1.00 0.00 O ATOM 73 CB GLU A 6 -3.057 -4.564 -0.610 1.00 0.00 C ATOM 74 CG GLU A 6 -4.098 -4.129 0.409 1.00 0.00 C ATOM 75 CD GLU A 6 -5.494 -4.056 -0.170 1.00 0.00 C ATOM 76 OE1 GLU A 6 -6.063 -5.123 -0.474 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.008 -2.933 -0.338 1.00 0.00 O ATOM 0 H GLU A 6 -4.640 -3.440 -2.212 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.246 -2.621 -1.013 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.450 -5.408 -1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.172 -4.919 -0.081 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.093 -4.827 1.246 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.824 -3.152 0.807 1.00 0.00 H new ATOM 84 N CYS A 7 -0.315 -3.729 -2.118 1.00 0.00 N ATOM 85 CA CYS A 7 0.860 -4.167 -2.859 1.00 0.00 C ATOM 86 C CYS A 7 0.731 -5.651 -3.205 1.00 0.00 C ATOM 87 O CYS A 7 0.517 -6.483 -2.322 1.00 0.00 O ATOM 88 CB CYS A 7 2.114 -3.905 -2.011 1.00 0.00 C ATOM 89 SG CYS A 7 3.498 -5.064 -2.281 1.00 0.00 S ATOM 0 H CYS A 7 -0.095 -3.211 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 7 0.944 -3.609 -3.792 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.465 -2.893 -2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.834 -3.939 -0.958 1.00 0.00 H new ATOM 94 N PRO A 8 0.825 -5.992 -4.504 1.00 0.00 N ATOM 95 CA PRO A 8 0.689 -7.374 -4.981 1.00 0.00 C ATOM 96 C PRO A 8 1.639 -8.331 -4.274 1.00 0.00 C ATOM 97 O PRO A 8 1.262 -9.440 -3.901 1.00 0.00 O ATOM 98 CB PRO A 8 1.029 -7.285 -6.478 1.00 0.00 C ATOM 99 CG PRO A 8 1.631 -5.933 -6.675 1.00 0.00 C ATOM 100 CD PRO A 8 1.039 -5.055 -5.612 1.00 0.00 C ATOM 0 HA PRO A 8 -0.308 -7.768 -4.785 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.727 -8.070 -6.769 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.136 -7.409 -7.091 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.717 -5.973 -6.587 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.406 -5.547 -7.669 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.713 -4.245 -5.333 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.107 -4.595 -5.939 1.00 0.00 H new ATOM 108 N THR A 9 2.868 -7.889 -4.082 1.00 0.00 N ATOM 109 CA THR A 9 3.871 -8.692 -3.411 1.00 0.00 C ATOM 110 C THR A 9 3.863 -8.434 -1.905 1.00 0.00 C ATOM 111 O THR A 9 4.917 -8.337 -1.277 1.00 0.00 O ATOM 112 CB THR A 9 5.268 -8.398 -3.988 1.00 0.00 C ATOM 113 OG1 THR A 9 5.366 -7.008 -4.340 1.00 0.00 O ATOM 114 CG2 THR A 9 5.539 -9.258 -5.213 1.00 0.00 C ATOM 0 H THR A 9 3.196 -6.972 -4.384 1.00 0.00 H new ATOM 0 HA THR A 9 3.630 -9.741 -3.581 1.00 0.00 H new ATOM 0 HB THR A 9 6.012 -8.635 -3.228 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.932 -6.464 -3.650 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.532 -9.033 -5.603 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.488 -10.311 -4.937 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.792 -9.047 -5.978 1.00 0.00 H new ATOM 122 N TRP A 10 2.672 -8.315 -1.328 1.00 0.00 N ATOM 123 CA TRP A 10 2.550 -8.060 0.096 1.00 0.00 C ATOM 124 C TRP A 10 1.403 -8.852 0.702 1.00 0.00 C ATOM 125 O TRP A 10 0.236 -8.633 0.374 1.00 0.00 O ATOM 126 CB TRP A 10 2.315 -6.572 0.354 1.00 0.00 C ATOM 127 CG TRP A 10 2.537 -6.178 1.778 1.00 0.00 C ATOM 128 CD1 TRP A 10 1.655 -6.298 2.811 1.00 0.00 C ATOM 129 CD2 TRP A 10 3.715 -5.576 2.317 1.00 0.00 C ATOM 130 NE1 TRP A 10 2.225 -5.831 3.972 1.00 0.00 N ATOM 131 CE2 TRP A 10 3.492 -5.378 3.693 1.00 0.00 C ATOM 132 CE3 TRP A 10 4.943 -5.193 1.768 1.00 0.00 C ATOM 133 CZ2 TRP A 10 4.456 -4.813 4.527 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.892 -4.631 2.597 1.00 0.00 C ATOM 135 CH2 TRP A 10 5.644 -4.448 3.962 1.00 0.00 C ATOM 0 H TRP A 10 1.784 -8.391 -1.824 1.00 0.00 H new ATOM 0 HA TRP A 10 3.483 -8.373 0.564 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.979 -5.990 -0.285 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.294 -6.317 0.068 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.656 -6.700 2.729 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.780 -5.822 4.890 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.144 -5.334 0.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.270 -4.669 5.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.843 -4.327 2.185 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.410 -4.008 4.583 1.00 0.00 H new ATOM 146 N ASP A 11 1.744 -9.744 1.613 1.00 0.00 N ATOM 147 CA ASP A 11 0.754 -10.551 2.305 1.00 0.00 C ATOM 148 C ASP A 11 1.289 -10.901 3.683 1.00 0.00 C ATOM 149 O ASP A 11 1.412 -12.066 4.055 1.00 0.00 O ATOM 150 CB ASP A 11 0.412 -11.816 1.514 1.00 0.00 C ATOM 151 CG ASP A 11 -1.016 -12.262 1.761 1.00 0.00 C ATOM 152 OD1 ASP A 11 -1.344 -12.641 2.900 1.00 0.00 O ATOM 153 OD2 ASP A 11 -1.834 -12.185 0.819 1.00 0.00 O ATOM 0 H ASP A 11 2.707 -9.930 1.893 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.169 -9.980 2.403 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.556 -11.630 0.450 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.097 -12.617 1.794 1.00 0.00 H new ATOM 158 N SER A 12 1.643 -9.865 4.427 1.00 0.00 N ATOM 159 CA SER A 12 2.196 -10.025 5.760 1.00 0.00 C ATOM 160 C SER A 12 1.930 -8.776 6.592 1.00 0.00 C ATOM 161 O SER A 12 1.343 -7.805 6.101 1.00 0.00 O ATOM 162 CB SER A 12 3.703 -10.295 5.679 1.00 0.00 C ATOM 163 OG SER A 12 3.973 -11.463 4.921 1.00 0.00 O ATOM 0 H SER A 12 1.555 -8.895 4.125 1.00 0.00 H new ATOM 0 HA SER A 12 1.713 -10.876 6.240 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.205 -9.440 5.226 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.110 -10.408 6.684 1.00 0.00 H new ATOM 0 HG SER A 12 4.941 -11.612 4.883 1.00 0.00 H new ATOM 169 N VAL A 13 2.358 -8.807 7.846 1.00 0.00 N ATOM 170 CA VAL A 13 2.162 -7.689 8.753 1.00 0.00 C ATOM 171 C VAL A 13 3.169 -6.575 8.483 1.00 0.00 C ATOM 172 O VAL A 13 4.379 -6.796 8.500 1.00 0.00 O ATOM 173 CB VAL A 13 2.285 -8.148 10.225 1.00 0.00 C ATOM 174 CG1 VAL A 13 2.143 -6.973 11.183 1.00 0.00 C ATOM 175 CG2 VAL A 13 1.251 -9.220 10.537 1.00 0.00 C ATOM 0 H VAL A 13 2.847 -9.601 8.259 1.00 0.00 H new ATOM 0 HA VAL A 13 1.157 -7.303 8.580 1.00 0.00 H new ATOM 0 HB VAL A 13 3.279 -8.573 10.362 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.234 -7.328 12.210 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.926 -6.242 10.981 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.167 -6.507 11.045 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.352 -9.531 11.577 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.251 -8.819 10.374 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.409 -10.079 9.884 1.00 0.00 H new ATOM 185 N CYS A 14 2.651 -5.381 8.238 1.00 0.00 N ATOM 186 CA CYS A 14 3.479 -4.214 7.972 1.00 0.00 C ATOM 187 C CYS A 14 4.154 -3.762 9.262 1.00 0.00 C ATOM 188 O CYS A 14 3.485 -3.510 10.267 1.00 0.00 O ATOM 189 CB CYS A 14 2.615 -3.082 7.407 1.00 0.00 C ATOM 190 SG CYS A 14 3.503 -1.897 6.344 1.00 0.00 S ATOM 0 H CYS A 14 1.649 -5.194 8.218 1.00 0.00 H new ATOM 0 HA CYS A 14 4.244 -4.473 7.240 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.797 -3.520 6.834 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.167 -2.537 8.238 1.00 0.00 H new ATOM 195 N ILE A 15 5.474 -3.681 9.235 1.00 0.00 N ATOM 196 CA ILE A 15 6.242 -3.279 10.406 1.00 0.00 C ATOM 197 C ILE A 15 6.628 -1.804 10.319 1.00 0.00 C ATOM 198 O ILE A 15 6.856 -1.144 11.332 1.00 0.00 O ATOM 199 CB ILE A 15 7.516 -4.144 10.558 1.00 0.00 C ATOM 200 CG1 ILE A 15 7.151 -5.632 10.526 1.00 0.00 C ATOM 201 CG2 ILE A 15 8.248 -3.806 11.852 1.00 0.00 C ATOM 202 CD1 ILE A 15 8.349 -6.557 10.561 1.00 0.00 C ATOM 0 H ILE A 15 6.040 -3.889 8.412 1.00 0.00 H new ATOM 0 HA ILE A 15 5.611 -3.429 11.282 1.00 0.00 H new ATOM 0 HB ILE A 15 8.182 -3.926 9.723 1.00 0.00 H new ATOM 0 HG12 ILE A 15 6.506 -5.856 11.375 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.573 -5.835 9.624 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.140 -4.426 11.938 1.00 0.00 H new ATOM 0 HG22 ILE A 15 8.536 -2.755 11.843 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.592 -3.995 12.701 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.010 -7.593 10.535 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.985 -6.362 9.697 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.916 -6.383 11.475 1.00 0.00 H new ATOM 214 N ASN A 16 6.700 -1.291 9.099 1.00 0.00 N ATOM 215 CA ASN A 16 7.065 0.101 8.879 1.00 0.00 C ATOM 216 C ASN A 16 6.496 0.582 7.549 1.00 0.00 C ATOM 217 O ASN A 16 6.266 -0.218 6.643 1.00 0.00 O ATOM 218 CB ASN A 16 8.595 0.249 8.907 1.00 0.00 C ATOM 219 CG ASN A 16 9.063 1.695 8.935 1.00 0.00 C ATOM 220 OD1 ASN A 16 8.926 2.431 7.959 1.00 0.00 O ATOM 221 ND2 ASN A 16 9.623 2.112 10.060 1.00 0.00 N ATOM 0 H ASN A 16 6.510 -1.818 8.246 1.00 0.00 H new ATOM 0 HA ASN A 16 6.645 0.717 9.674 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.986 -0.268 9.783 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.016 -0.244 8.031 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.958 3.072 10.138 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.720 1.473 10.849 1.00 0.00 H new ATOM 228 N LYS A 17 6.262 1.883 7.447 1.00 0.00 N ATOM 229 CA LYS A 17 5.712 2.486 6.239 1.00 0.00 C ATOM 230 C LYS A 17 6.672 2.347 5.051 1.00 0.00 C ATOM 231 O LYS A 17 6.228 2.191 3.914 1.00 0.00 O ATOM 232 CB LYS A 17 5.393 3.965 6.496 1.00 0.00 C ATOM 233 CG LYS A 17 4.876 4.716 5.276 1.00 0.00 C ATOM 234 CD LYS A 17 4.548 6.164 5.610 1.00 0.00 C ATOM 235 CE LYS A 17 4.315 6.998 4.357 1.00 0.00 C ATOM 236 NZ LYS A 17 3.167 6.506 3.550 1.00 0.00 N ATOM 0 H LYS A 17 6.447 2.549 8.197 1.00 0.00 H new ATOM 0 HA LYS A 17 4.794 1.956 5.983 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.650 4.032 7.291 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.293 4.461 6.859 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.624 4.685 4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.985 4.219 4.892 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.659 6.199 6.240 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.365 6.597 6.188 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.136 8.035 4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.217 6.987 3.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.492 6.273 2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.768 5.655 3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.437 7.245 3.499 1.00 0.00 H new ATOM 250 N LYS A 18 7.979 2.412 5.322 1.00 0.00 N ATOM 251 CA LYS A 18 8.998 2.307 4.270 1.00 0.00 C ATOM 252 C LYS A 18 8.782 1.070 3.381 1.00 0.00 C ATOM 253 O LYS A 18 8.625 1.220 2.171 1.00 0.00 O ATOM 254 CB LYS A 18 10.409 2.305 4.876 1.00 0.00 C ATOM 255 CG LYS A 18 11.520 2.276 3.837 1.00 0.00 C ATOM 256 CD LYS A 18 12.893 2.272 4.490 1.00 0.00 C ATOM 257 CE LYS A 18 14.002 2.247 3.451 1.00 0.00 C ATOM 258 NZ LYS A 18 15.352 2.242 4.080 1.00 0.00 N ATOM 0 H LYS A 18 8.358 2.537 6.261 1.00 0.00 H new ATOM 0 HA LYS A 18 8.897 3.185 3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.529 3.192 5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.513 1.439 5.530 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.411 1.390 3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.430 3.143 3.182 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.001 3.156 5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.984 1.404 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.891 1.363 2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.908 3.116 2.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.081 2.225 3.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.468 3.098 4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.451 1.400 4.682 1.00 0.00 H new ATOM 272 N PRO A 19 8.761 -0.164 3.949 1.00 0.00 N ATOM 273 CA PRO A 19 8.541 -1.399 3.170 1.00 0.00 C ATOM 274 C PRO A 19 7.359 -1.278 2.209 1.00 0.00 C ATOM 275 O PRO A 19 7.445 -1.639 1.028 1.00 0.00 O ATOM 276 CB PRO A 19 8.212 -2.418 4.262 1.00 0.00 C ATOM 277 CG PRO A 19 9.016 -1.969 5.422 1.00 0.00 C ATOM 278 CD PRO A 19 8.952 -0.468 5.385 1.00 0.00 C ATOM 0 HA PRO A 19 9.397 -1.653 2.545 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.147 -2.426 4.493 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.480 -3.430 3.958 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.611 -2.358 6.356 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.045 -2.322 5.349 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.128 -0.087 5.989 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.866 -0.018 5.772 1.00 0.00 H new ATOM 286 N CYS A 20 6.259 -0.760 2.733 1.00 0.00 N ATOM 287 CA CYS A 20 5.046 -0.576 1.956 1.00 0.00 C ATOM 288 C CYS A 20 5.268 0.433 0.833 1.00 0.00 C ATOM 289 O CYS A 20 4.999 0.142 -0.334 1.00 0.00 O ATOM 290 CB CYS A 20 3.914 -0.108 2.877 1.00 0.00 C ATOM 291 SG CYS A 20 2.319 0.132 2.040 1.00 0.00 S ATOM 0 H CYS A 20 6.183 -0.457 3.704 1.00 0.00 H new ATOM 0 HA CYS A 20 4.771 -1.528 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.786 -0.839 3.675 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.209 0.830 3.348 1.00 0.00 H new ATOM 296 N VAL A 21 5.785 1.608 1.186 1.00 0.00 N ATOM 297 CA VAL A 21 6.062 2.653 0.206 1.00 0.00 C ATOM 298 C VAL A 21 6.992 2.127 -0.879 1.00 0.00 C ATOM 299 O VAL A 21 6.832 2.454 -2.054 1.00 0.00 O ATOM 300 CB VAL A 21 6.685 3.904 0.868 1.00 0.00 C ATOM 301 CG1 VAL A 21 7.094 4.934 -0.175 1.00 0.00 C ATOM 302 CG2 VAL A 21 5.711 4.518 1.857 1.00 0.00 C ATOM 0 H VAL A 21 6.021 1.860 2.146 1.00 0.00 H new ATOM 0 HA VAL A 21 5.111 2.944 -0.241 1.00 0.00 H new ATOM 0 HB VAL A 21 7.582 3.589 1.402 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.529 5.802 0.321 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.829 4.496 -0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.217 5.243 -0.744 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.163 5.398 2.315 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.799 4.809 1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.470 3.789 2.631 1.00 0.00 H new ATOM 312 N ALA A 22 7.946 1.295 -0.477 1.00 0.00 N ATOM 313 CA ALA A 22 8.888 0.702 -1.412 1.00 0.00 C ATOM 314 C ALA A 22 8.148 -0.122 -2.458 1.00 0.00 C ATOM 315 O ALA A 22 8.398 0.019 -3.659 1.00 0.00 O ATOM 316 CB ALA A 22 9.905 -0.156 -0.674 1.00 0.00 C ATOM 0 H ALA A 22 8.086 1.017 0.494 1.00 0.00 H new ATOM 0 HA ALA A 22 9.424 1.504 -1.920 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.602 -0.592 -1.390 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.454 0.461 0.037 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.389 -0.953 -0.139 1.00 0.00 H new ATOM 322 N CYS A 23 7.218 -0.965 -2.007 1.00 0.00 N ATOM 323 CA CYS A 23 6.442 -1.783 -2.932 1.00 0.00 C ATOM 324 C CYS A 23 5.583 -0.900 -3.821 1.00 0.00 C ATOM 325 O CYS A 23 5.563 -1.044 -5.046 1.00 0.00 O ATOM 326 CB CYS A 23 5.522 -2.765 -2.215 1.00 0.00 C ATOM 327 SG CYS A 23 4.848 -4.017 -3.363 1.00 0.00 S ATOM 0 H CYS A 23 6.988 -1.097 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 23 7.164 -2.348 -3.521 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.072 -3.262 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.702 -2.221 -1.747 1.00 0.00 H new ATOM 332 N CYS A 24 4.868 0.009 -3.187 1.00 0.00 N ATOM 333 CA CYS A 24 3.990 0.921 -3.896 1.00 0.00 C ATOM 334 C CYS A 24 4.758 1.697 -4.964 1.00 0.00 C ATOM 335 O CYS A 24 4.289 1.848 -6.085 1.00 0.00 O ATOM 336 CB CYS A 24 3.337 1.889 -2.910 1.00 0.00 C ATOM 337 SG CYS A 24 2.375 1.074 -1.596 1.00 0.00 S ATOM 0 H CYS A 24 4.878 0.136 -2.175 1.00 0.00 H new ATOM 0 HA CYS A 24 3.214 0.337 -4.391 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.113 2.502 -2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.682 2.564 -3.460 1.00 0.00 H new ATOM 342 N LYS A 25 5.942 2.180 -4.614 1.00 0.00 N ATOM 343 CA LYS A 25 6.764 2.940 -5.549 1.00 0.00 C ATOM 344 C LYS A 25 7.204 2.096 -6.740 1.00 0.00 C ATOM 345 O LYS A 25 7.116 2.549 -7.881 1.00 0.00 O ATOM 346 CB LYS A 25 7.975 3.547 -4.836 1.00 0.00 C ATOM 347 CG LYS A 25 7.794 5.021 -4.496 1.00 0.00 C ATOM 348 CD LYS A 25 6.460 5.277 -3.811 1.00 0.00 C ATOM 349 CE LYS A 25 6.157 6.762 -3.699 1.00 0.00 C ATOM 350 NZ LYS A 25 7.025 7.443 -2.701 1.00 0.00 N ATOM 0 H LYS A 25 6.356 2.060 -3.690 1.00 0.00 H new ATOM 0 HA LYS A 25 6.147 3.750 -5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.165 2.990 -3.919 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.856 3.432 -5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.606 5.348 -3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.856 5.616 -5.407 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.664 4.785 -4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.472 4.833 -2.816 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.290 7.232 -4.673 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.112 6.897 -3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.437 8.019 -2.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.540 6.731 -2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.705 8.056 -3.194 1.00 0.00 H new ATOM 364 N LYS A 26 7.665 0.872 -6.490 1.00 0.00 N ATOM 365 CA LYS A 26 8.099 0.004 -7.584 1.00 0.00 C ATOM 366 C LYS A 26 6.909 -0.431 -8.444 1.00 0.00 C ATOM 367 O LYS A 26 7.085 -0.910 -9.564 1.00 0.00 O ATOM 368 CB LYS A 26 8.905 -1.208 -7.070 1.00 0.00 C ATOM 369 CG LYS A 26 8.184 -2.105 -6.070 1.00 0.00 C ATOM 370 CD LYS A 26 7.222 -3.075 -6.743 1.00 0.00 C ATOM 371 CE LYS A 26 7.944 -4.035 -7.673 1.00 0.00 C ATOM 372 NZ LYS A 26 6.996 -4.952 -8.359 1.00 0.00 N ATOM 0 H LYS A 26 7.747 0.464 -5.559 1.00 0.00 H new ATOM 0 HA LYS A 26 8.771 0.584 -8.217 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.201 -1.814 -7.926 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.821 -0.842 -6.607 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.920 -2.668 -5.496 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.634 -1.485 -5.362 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.686 -3.641 -5.982 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.477 -2.514 -7.307 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.505 -3.469 -8.416 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.668 -4.619 -7.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.524 -5.593 -8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.478 -5.510 -7.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.321 -4.396 -8.922 1.00 0.00 H new ATOM 386 N ALA A 27 5.700 -0.261 -7.915 1.00 0.00 N ATOM 387 CA ALA A 27 4.490 -0.625 -8.642 1.00 0.00 C ATOM 388 C ALA A 27 3.803 0.618 -9.223 1.00 0.00 C ATOM 389 O ALA A 27 2.672 0.548 -9.706 1.00 0.00 O ATOM 390 CB ALA A 27 3.543 -1.395 -7.734 1.00 0.00 C ATOM 0 H ALA A 27 5.534 0.126 -6.986 1.00 0.00 H new ATOM 0 HA ALA A 27 4.769 -1.269 -9.476 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.643 -1.661 -8.289 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.034 -2.302 -7.382 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.272 -0.774 -6.880 1.00 0.00 H new ATOM 396 N LYS A 28 4.515 1.746 -9.180 1.00 0.00 N ATOM 397 CA LYS A 28 4.027 3.028 -9.702 1.00 0.00 C ATOM 398 C LYS A 28 2.814 3.561 -8.917 1.00 0.00 C ATOM 399 O LYS A 28 1.789 3.944 -9.489 1.00 0.00 O ATOM 400 CB LYS A 28 3.725 2.933 -11.210 1.00 0.00 C ATOM 401 CG LYS A 28 3.341 4.264 -11.852 1.00 0.00 C ATOM 402 CD LYS A 28 3.323 4.179 -13.371 1.00 0.00 C ATOM 403 CE LYS A 28 2.466 5.277 -13.989 1.00 0.00 C ATOM 404 NZ LYS A 28 2.783 6.630 -13.450 1.00 0.00 N ATOM 0 H LYS A 28 5.452 1.798 -8.780 1.00 0.00 H new ATOM 0 HA LYS A 28 4.829 3.753 -9.563 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.601 2.534 -11.721 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.915 2.220 -11.364 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.358 4.569 -11.494 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.047 5.034 -11.540 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.342 4.255 -13.751 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.941 3.205 -13.676 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.610 5.279 -15.070 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.414 5.056 -13.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.084 7.316 -13.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.752 6.606 -12.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.734 6.914 -13.762 1.00 0.00 H new ATOM 418 N PHE A 29 2.956 3.624 -7.602 1.00 0.00 N ATOM 419 CA PHE A 29 1.909 4.159 -6.742 1.00 0.00 C ATOM 420 C PHE A 29 2.439 5.402 -6.033 1.00 0.00 C ATOM 421 O PHE A 29 3.627 5.483 -5.711 1.00 0.00 O ATOM 422 CB PHE A 29 1.403 3.133 -5.719 1.00 0.00 C ATOM 423 CG PHE A 29 0.546 2.038 -6.305 1.00 0.00 C ATOM 424 CD1 PHE A 29 1.112 0.992 -7.011 1.00 0.00 C ATOM 425 CD2 PHE A 29 -0.832 2.046 -6.126 1.00 0.00 C ATOM 426 CE1 PHE A 29 0.327 -0.020 -7.532 1.00 0.00 C ATOM 427 CE2 PHE A 29 -1.621 1.035 -6.642 1.00 0.00 C ATOM 428 CZ PHE A 29 -1.040 0.002 -7.347 1.00 0.00 C ATOM 0 H PHE A 29 3.789 3.310 -7.104 1.00 0.00 H new ATOM 0 HA PHE A 29 1.055 4.416 -7.369 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.261 2.680 -5.223 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.830 3.655 -4.952 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.182 0.965 -7.157 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.293 2.853 -5.576 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.784 -0.828 -8.084 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.691 1.054 -6.493 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.654 -0.788 -7.753 1.00 0.00 H new ATOM 438 N SER A 30 1.562 6.370 -5.820 1.00 0.00 N ATOM 439 CA SER A 30 1.919 7.631 -5.182 1.00 0.00 C ATOM 440 C SER A 30 2.458 7.437 -3.764 1.00 0.00 C ATOM 441 O SER A 30 3.471 8.032 -3.395 1.00 0.00 O ATOM 442 CB SER A 30 0.697 8.549 -5.156 1.00 0.00 C ATOM 443 OG SER A 30 0.077 8.595 -6.432 1.00 0.00 O ATOM 0 H SER A 30 0.579 6.305 -6.085 1.00 0.00 H new ATOM 0 HA SER A 30 2.719 8.084 -5.768 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.016 8.193 -4.412 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.996 9.553 -4.855 1.00 0.00 H new ATOM 0 HG SER A 30 -0.704 9.186 -6.395 1.00 0.00 H new ATOM 449 N ASP A 31 1.784 6.609 -2.977 1.00 0.00 N ATOM 450 CA ASP A 31 2.204 6.352 -1.599 1.00 0.00 C ATOM 451 C ASP A 31 1.476 5.146 -1.026 1.00 0.00 C ATOM 452 O ASP A 31 0.345 4.853 -1.414 1.00 0.00 O ATOM 453 CB ASP A 31 1.947 7.572 -0.708 1.00 0.00 C ATOM 454 CG ASP A 31 2.363 7.324 0.729 1.00 0.00 C ATOM 455 OD1 ASP A 31 3.556 7.027 0.966 1.00 0.00 O ATOM 456 OD2 ASP A 31 1.501 7.396 1.627 1.00 0.00 O ATOM 0 H ASP A 31 0.946 6.103 -3.265 1.00 0.00 H new ATOM 0 HA ASP A 31 3.274 6.147 -1.618 1.00 0.00 H new ATOM 0 HB2 ASP A 31 2.494 8.429 -1.101 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.888 7.827 -0.740 1.00 0.00 H new ATOM 461 N GLY A 32 2.127 4.451 -0.105 1.00 0.00 N ATOM 462 CA GLY A 32 1.530 3.286 0.507 1.00 0.00 C ATOM 463 C GLY A 32 1.315 3.450 1.995 1.00 0.00 C ATOM 464 O GLY A 32 2.091 4.122 2.680 1.00 0.00 O ATOM 0 H GLY A 32 3.064 4.676 0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.573 3.079 0.027 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.169 2.421 0.330 1.00 0.00 H new ATOM 468 N HIS A 33 0.263 2.826 2.495 1.00 0.00 N ATOM 469 CA HIS A 33 -0.070 2.883 3.910 1.00 0.00 C ATOM 470 C HIS A 33 -0.489 1.508 4.407 1.00 0.00 C ATOM 471 O HIS A 33 -1.335 0.849 3.804 1.00 0.00 O ATOM 472 CB HIS A 33 -1.181 3.911 4.178 1.00 0.00 C ATOM 473 CG HIS A 33 -2.378 3.792 3.274 1.00 0.00 C ATOM 474 ND1 HIS A 33 -2.353 4.127 1.934 1.00 0.00 N ATOM 475 CD2 HIS A 33 -3.637 3.360 3.525 1.00 0.00 C ATOM 476 CE1 HIS A 33 -3.541 3.906 1.404 1.00 0.00 C ATOM 477 NE2 HIS A 33 -4.338 3.442 2.347 1.00 0.00 N ATOM 0 H HIS A 33 -0.382 2.268 1.936 1.00 0.00 H new ATOM 0 HA HIS A 33 0.819 3.200 4.455 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.511 3.808 5.212 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.763 4.913 4.075 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.019 3.015 4.475 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -3.814 4.076 0.373 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.317 3.185 2.221 1.00 0.00 H new ATOM 485 N CYS A 34 0.120 1.081 5.498 1.00 0.00 N ATOM 486 CA CYS A 34 -0.167 -0.221 6.083 1.00 0.00 C ATOM 487 C CYS A 34 -1.567 -0.252 6.697 1.00 0.00 C ATOM 488 O CYS A 34 -1.974 0.687 7.384 1.00 0.00 O ATOM 489 CB CYS A 34 0.874 -0.554 7.157 1.00 0.00 C ATOM 490 SG CYS A 34 2.590 -0.115 6.707 1.00 0.00 S ATOM 0 H CYS A 34 0.823 1.621 6.003 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.123 -0.966 5.288 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.608 -0.034 8.077 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.829 -1.622 7.370 1.00 0.00 H new ATOM 495 N SER A 35 -2.294 -1.335 6.445 1.00 0.00 N ATOM 496 CA SER A 35 -3.641 -1.505 6.974 1.00 0.00 C ATOM 497 C SER A 35 -3.592 -1.705 8.491 1.00 0.00 C ATOM 498 O SER A 35 -2.515 -1.803 9.079 1.00 0.00 O ATOM 499 CB SER A 35 -4.325 -2.699 6.295 1.00 0.00 C ATOM 500 OG SER A 35 -5.689 -2.809 6.672 1.00 0.00 O ATOM 0 H SER A 35 -1.969 -2.114 5.873 1.00 0.00 H new ATOM 0 HA SER A 35 -4.221 -0.606 6.764 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.255 -2.591 5.213 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.800 -3.617 6.559 1.00 0.00 H new ATOM 0 HG SER A 35 -6.092 -3.579 6.219 1.00 0.00 H new ATOM 506 N LYS A 36 -4.754 -1.752 9.123 1.00 0.00 N ATOM 507 CA LYS A 36 -4.823 -1.920 10.566 1.00 0.00 C ATOM 508 C LYS A 36 -4.876 -3.392 10.979 1.00 0.00 C ATOM 509 O LYS A 36 -4.254 -3.784 11.964 1.00 0.00 O ATOM 510 CB LYS A 36 -6.041 -1.193 11.126 1.00 0.00 C ATOM 511 CG LYS A 36 -6.095 -1.218 12.641 1.00 0.00 C ATOM 512 CD LYS A 36 -5.008 -0.345 13.254 1.00 0.00 C ATOM 513 CE LYS A 36 -5.164 1.114 12.847 1.00 0.00 C ATOM 514 NZ LYS A 36 -4.058 1.960 13.372 1.00 0.00 N ATOM 0 H LYS A 36 -5.660 -1.676 8.661 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.910 -1.490 10.978 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.029 -0.158 10.784 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.947 -1.650 10.727 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.073 -0.872 12.977 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.981 -2.243 12.993 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.045 -0.426 14.340 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.029 -0.708 12.940 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.191 1.186 11.760 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.117 1.493 13.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.202 2.945 13.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.047 1.912 14.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.150 1.615 13.000 1.00 0.00 H new ATOM 528 N ILE A 37 -5.643 -4.189 10.247 1.00 0.00 N ATOM 529 CA ILE A 37 -5.798 -5.608 10.562 1.00 0.00 C ATOM 530 C ILE A 37 -4.520 -6.391 10.240 1.00 0.00 C ATOM 531 O ILE A 37 -3.595 -6.441 11.047 1.00 0.00 O ATOM 532 CB ILE A 37 -6.993 -6.218 9.797 1.00 0.00 C ATOM 533 CG1 ILE A 37 -8.232 -5.331 9.954 1.00 0.00 C ATOM 534 CG2 ILE A 37 -7.287 -7.629 10.297 1.00 0.00 C ATOM 535 CD1 ILE A 37 -9.400 -5.761 9.093 1.00 0.00 C ATOM 0 H ILE A 37 -6.169 -3.879 9.430 1.00 0.00 H new ATOM 0 HA ILE A 37 -5.991 -5.684 11.632 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.733 -6.274 8.740 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.541 -5.335 10.999 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -7.967 -4.304 9.704 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.132 -8.042 9.746 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -6.411 -8.259 10.144 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -7.528 -7.596 11.359 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.241 -5.087 9.257 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.109 -5.729 8.043 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.693 -6.777 9.358 1.00 0.00 H new ATOM 547 N LEU A 38 -4.474 -6.992 9.051 1.00 0.00 N ATOM 548 CA LEU A 38 -3.310 -7.767 8.618 1.00 0.00 C ATOM 549 C LEU A 38 -2.157 -6.836 8.268 1.00 0.00 C ATOM 550 O LEU A 38 -1.052 -7.272 7.958 1.00 0.00 O ATOM 551 CB LEU A 38 -3.668 -8.624 7.401 1.00 0.00 C ATOM 552 CG LEU A 38 -2.602 -9.642 6.986 1.00 0.00 C ATOM 553 CD1 LEU A 38 -2.350 -10.644 8.102 1.00 0.00 C ATOM 554 CD2 LEU A 38 -3.014 -10.358 5.710 1.00 0.00 C ATOM 0 H LEU A 38 -5.231 -6.957 8.369 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.005 -8.419 9.436 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.595 -9.158 7.612 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.865 -7.964 6.557 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.674 -9.103 6.795 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.589 -11.358 7.785 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.006 -10.118 8.992 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -3.274 -11.176 8.329 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.244 -11.077 5.431 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.956 -10.881 5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.138 -9.630 4.908 1.00 0.00 H new ATOM 566 N ARG A 39 -2.450 -5.543 8.319 1.00 0.00 N ATOM 567 CA ARG A 39 -1.489 -4.494 8.011 1.00 0.00 C ATOM 568 C ARG A 39 -1.062 -4.575 6.551 1.00 0.00 C ATOM 569 O ARG A 39 0.079 -4.265 6.214 1.00 0.00 O ATOM 570 CB ARG A 39 -0.247 -4.565 8.908 1.00 0.00 C ATOM 571 CG ARG A 39 -0.518 -4.879 10.366 1.00 0.00 C ATOM 572 CD ARG A 39 -1.185 -3.723 11.086 1.00 0.00 C ATOM 573 NE ARG A 39 -1.571 -4.082 12.450 1.00 0.00 N ATOM 574 CZ ARG A 39 -0.710 -4.293 13.450 1.00 0.00 C ATOM 575 NH1 ARG A 39 0.594 -4.090 13.271 1.00 0.00 N ATOM 576 NH2 ARG A 39 -1.160 -4.691 14.634 1.00 0.00 N ATOM 0 H ARG A 39 -3.371 -5.190 8.578 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.987 -3.543 8.199 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.426 -5.324 8.509 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.278 -3.611 8.850 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.153 -5.762 10.434 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.420 -5.122 10.864 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.506 -2.871 11.113 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.068 -3.409 10.529 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.566 -4.178 12.652 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.941 -3.771 12.366 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.246 -4.253 14.039 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.160 -4.835 14.778 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.506 -4.853 15.400 1.00 0.00 H new ATOM 590 N ARG A 40 -1.989 -4.980 5.682 1.00 0.00 N ATOM 591 CA ARG A 40 -1.697 -5.074 4.256 1.00 0.00 C ATOM 592 C ARG A 40 -1.257 -3.716 3.727 1.00 0.00 C ATOM 593 O ARG A 40 -1.790 -2.685 4.130 1.00 0.00 O ATOM 594 CB ARG A 40 -2.913 -5.570 3.469 1.00 0.00 C ATOM 595 CG ARG A 40 -3.132 -7.071 3.554 1.00 0.00 C ATOM 596 CD ARG A 40 -4.288 -7.517 2.667 1.00 0.00 C ATOM 597 NE ARG A 40 -4.473 -8.969 2.693 1.00 0.00 N ATOM 598 CZ ARG A 40 -3.663 -9.846 2.086 1.00 0.00 C ATOM 599 NH1 ARG A 40 -2.678 -9.430 1.297 1.00 0.00 N ATOM 600 NH2 ARG A 40 -3.855 -11.147 2.242 1.00 0.00 N ATOM 0 H ARG A 40 -2.939 -5.245 5.940 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.891 -5.796 4.123 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.804 -5.061 3.838 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.795 -5.289 2.423 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.221 -7.590 3.255 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.335 -7.352 4.587 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.206 -7.029 2.995 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.104 -7.194 1.642 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.273 -9.338 3.208 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.531 -8.432 1.147 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.069 -10.109 0.841 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.621 -11.483 2.825 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.237 -11.813 1.779 1.00 0.00 H new ATOM 614 N CYS A 41 -0.273 -3.723 2.854 1.00 0.00 N ATOM 615 CA CYS A 41 0.256 -2.495 2.286 1.00 0.00 C ATOM 616 C CYS A 41 -0.696 -1.906 1.253 1.00 0.00 C ATOM 617 O CYS A 41 -0.632 -2.259 0.082 1.00 0.00 O ATOM 618 CB CYS A 41 1.612 -2.772 1.639 1.00 0.00 C ATOM 619 SG CYS A 41 2.285 -1.377 0.691 1.00 0.00 S ATOM 0 H CYS A 41 0.182 -4.572 2.518 1.00 0.00 H new ATOM 0 HA CYS A 41 0.371 -1.770 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.324 -3.045 2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.517 -3.634 0.978 1.00 0.00 H new ATOM 624 N LEU A 42 -1.563 -0.997 1.679 1.00 0.00 N ATOM 625 CA LEU A 42 -2.497 -0.362 0.759 1.00 0.00 C ATOM 626 C LEU A 42 -1.780 0.726 -0.022 1.00 0.00 C ATOM 627 O LEU A 42 -1.348 1.729 0.549 1.00 0.00 O ATOM 628 CB LEU A 42 -3.691 0.249 1.506 1.00 0.00 C ATOM 629 CG LEU A 42 -4.860 -0.697 1.793 1.00 0.00 C ATOM 630 CD1 LEU A 42 -4.514 -1.668 2.907 1.00 0.00 C ATOM 631 CD2 LEU A 42 -6.107 0.098 2.147 1.00 0.00 C ATOM 0 H LEU A 42 -1.639 -0.685 2.647 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.875 -1.126 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.334 0.651 2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.066 1.091 0.924 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.058 -1.277 0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.362 -2.328 3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.648 -2.262 2.616 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.284 -1.112 3.816 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.930 -0.587 2.349 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.913 0.703 3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.372 0.749 1.314 1.00 0.00 H new ATOM 643 N CYS A 43 -1.649 0.526 -1.317 1.00 0.00 N ATOM 644 CA CYS A 43 -0.978 1.489 -2.165 1.00 0.00 C ATOM 645 C CYS A 43 -1.978 2.422 -2.835 1.00 0.00 C ATOM 646 O CYS A 43 -2.958 1.978 -3.431 1.00 0.00 O ATOM 647 CB CYS A 43 -0.150 0.770 -3.231 1.00 0.00 C ATOM 648 SG CYS A 43 1.202 -0.258 -2.576 1.00 0.00 S ATOM 0 H CYS A 43 -2.000 -0.297 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.318 2.085 -1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.813 0.140 -3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.272 1.514 -3.907 1.00 0.00 H new ATOM 653 N THR A 44 -1.707 3.710 -2.754 1.00 0.00 N ATOM 654 CA THR A 44 -2.545 4.721 -3.375 1.00 0.00 C ATOM 655 C THR A 44 -1.823 5.253 -4.595 1.00 0.00 C ATOM 656 O THR A 44 -0.596 5.320 -4.590 1.00 0.00 O ATOM 657 CB THR A 44 -2.822 5.894 -2.428 1.00 0.00 C ATOM 658 OG1 THR A 44 -2.279 5.616 -1.127 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.310 6.167 -2.312 1.00 0.00 C ATOM 0 H THR A 44 -0.900 4.087 -2.256 1.00 0.00 H new ATOM 0 HA THR A 44 -3.498 4.262 -3.637 1.00 0.00 H new ATOM 0 HB THR A 44 -2.342 6.780 -2.842 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.309 5.497 -1.196 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.475 7.004 -1.634 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.713 6.412 -3.295 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.813 5.281 -1.924 1.00 0.00 H new ATOM 667 N LYS A 45 -2.549 5.634 -5.631 1.00 0.00 N ATOM 668 CA LYS A 45 -1.893 6.154 -6.825 1.00 0.00 C ATOM 669 C LYS A 45 -2.815 6.974 -7.721 1.00 0.00 C ATOM 670 O LYS A 45 -3.930 7.345 -7.348 1.00 0.00 O ATOM 671 CB LYS A 45 -1.263 5.016 -7.646 1.00 0.00 C ATOM 672 CG LYS A 45 -2.239 4.241 -8.523 1.00 0.00 C ATOM 673 CD LYS A 45 -1.508 3.221 -9.383 1.00 0.00 C ATOM 674 CE LYS A 45 -2.359 2.744 -10.547 1.00 0.00 C ATOM 675 NZ LYS A 45 -2.522 3.798 -11.587 1.00 0.00 N ATOM 0 H LYS A 45 -3.567 5.597 -5.675 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.117 6.827 -6.461 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.481 5.435 -8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.779 4.319 -6.962 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.973 3.734 -7.896 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.788 4.933 -9.161 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.587 3.662 -9.764 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.222 2.367 -8.769 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.901 1.862 -10.994 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.340 2.442 -10.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.866 3.366 -12.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.208 4.507 -11.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.606 4.258 -11.762 1.00 0.00 H new ATOM 689 N GLU A 46 -2.288 7.240 -8.907 1.00 0.00 N ATOM 690 CA GLU A 46 -2.935 8.020 -9.948 1.00 0.00 C ATOM 691 C GLU A 46 -4.007 7.227 -10.697 1.00 0.00 C ATOM 692 O GLU A 46 -3.806 6.058 -11.051 1.00 0.00 O ATOM 693 CB GLU A 46 -1.849 8.444 -10.941 1.00 0.00 C ATOM 694 CG GLU A 46 -1.046 7.250 -11.447 1.00 0.00 C ATOM 695 CD GLU A 46 0.132 7.615 -12.322 1.00 0.00 C ATOM 696 OE1 GLU A 46 1.082 8.246 -11.825 1.00 0.00 O ATOM 697 OE2 GLU A 46 0.137 7.220 -13.503 1.00 0.00 O ATOM 0 H GLU A 46 -1.364 6.905 -9.179 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.432 8.873 -9.486 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.309 8.957 -11.786 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.178 9.157 -10.463 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.684 6.682 -10.590 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.710 6.593 -12.008 1.00 0.00 H new ATOM 704 N CYS A 47 -5.118 7.895 -10.963 1.00 0.00 N ATOM 705 CA CYS A 47 -6.237 7.334 -11.713 1.00 0.00 C ATOM 706 C CYS A 47 -7.351 8.367 -11.769 1.00 0.00 C ATOM 707 O CYS A 47 -7.083 9.520 -11.369 1.00 0.00 O ATOM 708 CB CYS A 47 -6.749 6.019 -11.126 1.00 0.00 C ATOM 709 SG CYS A 47 -7.643 6.164 -9.552 1.00 0.00 S ATOM 710 OXT CYS A 47 -8.476 8.027 -12.179 1.00 0.00 O ATOM 0 H CYS A 47 -5.273 8.857 -10.661 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.886 7.097 -12.717 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.407 5.547 -11.856 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.900 5.350 -10.982 1.00 0.00 H new