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+ -160:sc= 0 (180deg=-0.0825) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) 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 -21:sc= 0.548 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= -0.151 (180deg=-0.957) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 153:sc= -0.179 (180deg=-1.34!) USER MOD Single : A 32 THR OG1 : rot 150:sc=-0.00738 USER MOD Single : A 33 ASN : amide:sc= -0.38 K(o=-0.38,f=-3.6!) USER MOD Single : A 37 THR OG1 : rot 170:sc= 0 USER MOD Single : A 42 MET CE :methyl -149:sc= -0.704 (180deg=-1.82!) USER MOD Single : A 46 SER OG : rot 108:sc= 0.0508 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.826 -18.869 -18.746 1.00 0.00 N ATOM 2 CA GLU A 1 -7.207 -18.042 -17.674 1.00 0.00 C ATOM 3 C GLU A 1 -5.931 -17.388 -18.205 1.00 0.00 C ATOM 4 O GLU A 1 -5.923 -16.234 -18.583 1.00 0.00 O ATOM 5 CB GLU A 1 -6.864 -18.932 -16.477 1.00 0.00 C ATOM 6 CG GLU A 1 -8.154 -19.369 -15.781 1.00 0.00 C ATOM 7 CD GLU A 1 -8.158 -20.891 -15.623 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.186 -21.416 -15.108 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.135 -21.505 -16.021 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.828 -19.033 -18.523 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.751 -18.371 -19.656 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.332 -19.782 -18.809 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.908 -17.268 -17.363 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.303 -19.806 -16.809 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.227 -18.390 -15.778 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.233 -18.891 -14.805 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.019 -19.051 -16.362 1.00 0.00 H new ATOM 18 N ASP A 2 -4.852 -18.120 -18.235 1.00 0.00 N ATOM 19 CA ASP A 2 -3.575 -17.543 -18.742 1.00 0.00 C ATOM 20 C ASP A 2 -3.146 -16.387 -17.837 1.00 0.00 C ATOM 21 O ASP A 2 -2.779 -15.325 -18.301 1.00 0.00 O ATOM 22 CB ASP A 2 -3.777 -17.028 -20.168 1.00 0.00 C ATOM 23 CG ASP A 2 -3.492 -18.155 -21.164 1.00 0.00 C ATOM 24 OD1 ASP A 2 -4.068 -19.218 -21.004 1.00 0.00 O ATOM 25 OD2 ASP A 2 -2.703 -17.934 -22.067 1.00 0.00 O ATOM 0 H ASP A 2 -4.799 -19.092 -17.931 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.803 -18.312 -18.742 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.798 -16.667 -20.294 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.114 -16.184 -20.358 1.00 0.00 H new ATOM 30 N ASN A 3 -3.188 -16.585 -16.548 1.00 0.00 N ATOM 31 CA ASN A 3 -2.783 -15.499 -15.613 1.00 0.00 C ATOM 32 C ASN A 3 -2.407 -16.105 -14.261 1.00 0.00 C ATOM 33 O ASN A 3 -1.293 -15.962 -13.793 1.00 0.00 O ATOM 34 CB ASN A 3 -3.948 -14.525 -15.429 1.00 0.00 C ATOM 35 CG ASN A 3 -3.560 -13.154 -15.988 1.00 0.00 C ATOM 36 OD1 ASN A 3 -2.915 -12.372 -15.317 1.00 0.00 O ATOM 37 ND2 ASN A 3 -3.930 -12.828 -17.196 1.00 0.00 N ATOM 0 H ASN A 3 -3.486 -17.453 -16.102 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.925 -14.966 -16.024 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -4.834 -14.901 -15.940 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.202 -14.440 -14.372 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.678 -11.916 -17.578 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.471 -13.485 -17.758 1.00 0.00 H new ATOM 44 N CYS A 4 -3.325 -16.784 -13.628 1.00 0.00 N ATOM 45 CA CYS A 4 -3.018 -17.398 -12.306 1.00 0.00 C ATOM 46 C CYS A 4 -3.437 -18.875 -12.333 1.00 0.00 C ATOM 47 O CYS A 4 -4.015 -19.350 -13.291 1.00 0.00 O ATOM 48 CB CYS A 4 -3.757 -16.602 -11.201 1.00 0.00 C ATOM 49 SG CYS A 4 -4.922 -17.636 -10.260 1.00 0.00 S ATOM 0 H CYS A 4 -4.273 -16.940 -13.969 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.950 -17.358 -12.092 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.026 -16.170 -10.518 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.298 -15.772 -11.655 1.00 0.00 H new ATOM 54 N ILE A 5 -3.149 -19.602 -11.288 1.00 0.00 N ATOM 55 CA ILE A 5 -3.529 -21.043 -11.255 1.00 0.00 C ATOM 56 C ILE A 5 -4.997 -21.174 -10.843 1.00 0.00 C ATOM 57 O ILE A 5 -5.390 -20.758 -9.770 1.00 0.00 O ATOM 58 CB ILE A 5 -2.648 -21.781 -10.247 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.183 -21.406 -10.478 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.821 -23.291 -10.427 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.310 -22.078 -9.418 1.00 0.00 C ATOM 0 H ILE A 5 -2.667 -19.261 -10.456 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.389 -21.478 -12.245 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.940 -21.499 -9.236 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.869 -21.719 -11.474 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.062 -20.324 -10.431 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.193 -23.817 -9.708 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.864 -23.560 -10.262 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.529 -23.573 -11.439 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.734 -21.810 -9.583 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.618 -21.743 -8.427 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.422 -23.160 -9.487 1.00 0.00 H new ATOM 73 N ALA A 6 -5.811 -21.747 -11.686 1.00 0.00 N ATOM 74 CA ALA A 6 -7.253 -21.904 -11.342 1.00 0.00 C ATOM 75 C ALA A 6 -7.596 -23.392 -11.250 1.00 0.00 C ATOM 76 O ALA A 6 -8.588 -23.775 -10.661 1.00 0.00 O ATOM 77 CB ALA A 6 -8.111 -21.248 -12.426 1.00 0.00 C ATOM 0 H ALA A 6 -5.540 -22.114 -12.599 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.452 -21.425 -10.383 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.165 -21.363 -12.175 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.867 -20.188 -12.491 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.913 -21.726 -13.386 1.00 0.00 H new ATOM 83 N GLU A 7 -6.786 -24.235 -11.830 1.00 0.00 N ATOM 84 CA GLU A 7 -7.064 -25.694 -11.776 1.00 0.00 C ATOM 85 C GLU A 7 -7.081 -26.159 -10.319 1.00 0.00 C ATOM 86 O GLU A 7 -6.777 -25.408 -9.414 1.00 0.00 O ATOM 87 CB GLU A 7 -5.972 -26.444 -12.540 1.00 0.00 C ATOM 88 CG GLU A 7 -5.592 -25.656 -13.795 1.00 0.00 C ATOM 89 CD GLU A 7 -5.354 -26.626 -14.954 1.00 0.00 C ATOM 90 OE1 GLU A 7 -5.777 -27.765 -14.843 1.00 0.00 O ATOM 91 OE2 GLU A 7 -4.752 -26.214 -15.932 1.00 0.00 O ATOM 0 H GLU A 7 -5.942 -23.973 -12.340 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.034 -25.898 -12.230 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.097 -26.580 -11.904 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -6.324 -27.438 -12.815 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.386 -24.954 -14.051 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.694 -25.067 -13.609 1.00 0.00 H new ATOM 98 N ASP A 8 -7.434 -27.394 -10.084 1.00 0.00 N ATOM 99 CA ASP A 8 -7.470 -27.905 -8.685 1.00 0.00 C ATOM 100 C ASP A 8 -6.105 -28.493 -8.321 1.00 0.00 C ATOM 101 O ASP A 8 -5.455 -29.126 -9.130 1.00 0.00 O ATOM 102 CB ASP A 8 -8.542 -28.991 -8.566 1.00 0.00 C ATOM 103 CG ASP A 8 -9.890 -28.429 -9.022 1.00 0.00 C ATOM 104 OD1 ASP A 8 -10.221 -27.330 -8.612 1.00 0.00 O ATOM 105 OD2 ASP A 8 -10.569 -29.110 -9.773 1.00 0.00 O ATOM 0 H ASP A 8 -7.699 -28.070 -10.800 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.705 -27.086 -8.005 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.271 -29.853 -9.175 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.611 -29.338 -7.535 1.00 0.00 H new ATOM 110 N TYR A 9 -5.665 -28.290 -7.110 1.00 0.00 N ATOM 111 CA TYR A 9 -4.342 -28.837 -6.694 1.00 0.00 C ATOM 112 C TYR A 9 -3.240 -28.223 -7.559 1.00 0.00 C ATOM 113 O TYR A 9 -2.116 -28.686 -7.570 1.00 0.00 O ATOM 114 CB TYR A 9 -4.342 -30.357 -6.870 1.00 0.00 C ATOM 115 CG TYR A 9 -5.348 -30.980 -5.902 1.00 0.00 C ATOM 116 CD1 TYR A 9 -6.703 -30.895 -6.150 1.00 0.00 C ATOM 117 CD2 TYR A 9 -4.916 -31.633 -4.766 1.00 0.00 C ATOM 118 CE1 TYR A 9 -7.612 -31.455 -5.276 1.00 0.00 C ATOM 119 CE2 TYR A 9 -5.825 -32.192 -3.892 1.00 0.00 C ATOM 120 CZ TYR A 9 -7.180 -32.108 -4.140 1.00 0.00 C ATOM 121 OH TYR A 9 -8.089 -32.668 -3.266 1.00 0.00 O ATOM 0 H TYR A 9 -6.165 -27.769 -6.390 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.160 -28.592 -5.648 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.601 -30.615 -7.897 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.345 -30.756 -6.682 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.055 -30.386 -7.035 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.858 -31.707 -4.560 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.670 -31.382 -5.483 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.473 -32.700 -3.006 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.610 -33.088 -2.521 1.00 0.00 H new ATOM 131 N GLY A 10 -3.550 -27.183 -8.281 1.00 0.00 N ATOM 132 CA GLY A 10 -2.519 -26.540 -9.144 1.00 0.00 C ATOM 133 C GLY A 10 -1.261 -26.266 -8.317 1.00 0.00 C ATOM 134 O GLY A 10 -1.324 -26.066 -7.120 1.00 0.00 O ATOM 0 H GLY A 10 -4.473 -26.750 -8.311 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.279 -27.188 -9.987 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.905 -25.609 -9.558 1.00 0.00 H new ATOM 138 N LYS A 11 -0.117 -26.254 -8.944 1.00 0.00 N ATOM 139 CA LYS A 11 1.142 -25.992 -8.192 1.00 0.00 C ATOM 140 C LYS A 11 1.209 -24.513 -7.804 1.00 0.00 C ATOM 141 O LYS A 11 1.589 -23.672 -8.594 1.00 0.00 O ATOM 142 CB LYS A 11 2.343 -26.343 -9.070 1.00 0.00 C ATOM 143 CG LYS A 11 3.626 -26.251 -8.241 1.00 0.00 C ATOM 144 CD LYS A 11 4.301 -27.623 -8.192 1.00 0.00 C ATOM 145 CE LYS A 11 5.794 -27.468 -8.493 1.00 0.00 C ATOM 146 NZ LYS A 11 6.563 -27.503 -7.217 1.00 0.00 N ATOM 0 H LYS A 11 0.000 -26.414 -9.944 1.00 0.00 H new ATOM 0 HA LYS A 11 1.159 -26.604 -7.290 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.230 -27.349 -9.474 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.397 -25.662 -9.920 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.302 -25.517 -8.678 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.396 -25.911 -7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.162 -28.074 -7.209 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.840 -28.293 -8.918 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.128 -28.268 -9.154 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.975 -26.528 -9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.578 -27.398 -7.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.251 -26.725 -6.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.398 -28.411 -6.737 1.00 0.00 H new ATOM 160 N CYS A 12 0.841 -24.190 -6.594 1.00 0.00 N ATOM 161 CA CYS A 12 0.884 -22.765 -6.160 1.00 0.00 C ATOM 162 C CYS A 12 2.119 -22.532 -5.287 1.00 0.00 C ATOM 163 O CYS A 12 2.908 -23.426 -5.059 1.00 0.00 O ATOM 164 CB CYS A 12 -0.376 -22.434 -5.357 1.00 0.00 C ATOM 165 SG CYS A 12 -0.650 -23.711 -4.103 1.00 0.00 S ATOM 0 H CYS A 12 0.513 -24.850 -5.889 1.00 0.00 H new ATOM 0 HA CYS A 12 0.933 -22.122 -7.039 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.270 -21.459 -4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.237 -22.372 -6.022 1.00 0.00 H new ATOM 170 N THR A 13 2.288 -21.335 -4.797 1.00 0.00 N ATOM 171 CA THR A 13 3.471 -21.043 -3.938 1.00 0.00 C ATOM 172 C THR A 13 3.200 -19.785 -3.110 1.00 0.00 C ATOM 173 O THR A 13 2.531 -18.872 -3.552 1.00 0.00 O ATOM 174 CB THR A 13 4.699 -20.815 -4.824 1.00 0.00 C ATOM 175 OG1 THR A 13 4.901 -21.951 -5.652 1.00 0.00 O ATOM 176 CG2 THR A 13 5.931 -20.596 -3.945 1.00 0.00 C ATOM 0 H THR A 13 1.659 -20.547 -4.954 1.00 0.00 H new ATOM 0 HA THR A 13 3.654 -21.885 -3.271 1.00 0.00 H new ATOM 0 HB THR A 13 4.540 -19.935 -5.447 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.448 -22.726 -5.260 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.804 -20.434 -4.577 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.775 -19.723 -3.311 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.093 -21.474 -3.320 1.00 0.00 H new ATOM 184 N TRP A 14 3.712 -19.730 -1.911 1.00 0.00 N ATOM 185 CA TRP A 14 3.482 -18.531 -1.057 1.00 0.00 C ATOM 186 C TRP A 14 4.335 -17.368 -1.569 1.00 0.00 C ATOM 187 O TRP A 14 5.456 -17.174 -1.143 1.00 0.00 O ATOM 188 CB TRP A 14 3.870 -18.851 0.388 1.00 0.00 C ATOM 189 CG TRP A 14 2.605 -19.105 1.211 1.00 0.00 C ATOM 190 CD1 TRP A 14 1.691 -20.053 0.946 1.00 0.00 C ATOM 191 CD2 TRP A 14 2.249 -18.419 2.295 1.00 0.00 C ATOM 192 NE1 TRP A 14 0.787 -19.895 1.914 1.00 0.00 N ATOM 193 CE2 TRP A 14 1.055 -18.902 2.798 1.00 0.00 C ATOM 194 CE3 TRP A 14 2.886 -17.367 2.920 1.00 0.00 C ATOM 195 CZ2 TRP A 14 0.501 -18.330 3.926 1.00 0.00 C ATOM 196 CZ3 TRP A 14 2.332 -16.797 4.048 1.00 0.00 C ATOM 197 CH2 TRP A 14 1.140 -17.278 4.549 1.00 0.00 C ATOM 0 H TRP A 14 4.279 -20.463 -1.486 1.00 0.00 H new ATOM 0 HA TRP A 14 2.429 -18.254 -1.097 1.00 0.00 H new ATOM 0 HB2 TRP A 14 4.517 -19.727 0.416 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.435 -18.023 0.816 1.00 0.00 H new ATOM 0 HD1 TRP A 14 1.689 -20.772 0.140 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.046 -20.479 1.984 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.818 -16.990 2.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.432 -18.706 4.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.831 -15.975 4.538 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.706 -16.830 5.431 1.00 0.00 H new ATOM 208 N GLY A 15 3.812 -16.593 -2.479 1.00 0.00 N ATOM 209 CA GLY A 15 4.593 -15.444 -3.018 1.00 0.00 C ATOM 210 C GLY A 15 4.410 -15.371 -4.535 1.00 0.00 C ATOM 211 O GLY A 15 3.939 -14.386 -5.067 1.00 0.00 O ATOM 0 H GLY A 15 2.878 -16.706 -2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.260 -14.515 -2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.649 -15.561 -2.773 1.00 0.00 H new ATOM 215 N GLY A 16 4.779 -16.409 -5.236 1.00 0.00 N ATOM 216 CA GLY A 16 4.625 -16.399 -6.718 1.00 0.00 C ATOM 217 C GLY A 16 3.141 -16.293 -7.075 1.00 0.00 C ATOM 218 O GLY A 16 2.453 -15.388 -6.645 1.00 0.00 O ATOM 0 H GLY A 16 5.180 -17.262 -4.847 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.174 -15.560 -7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.049 -17.308 -7.145 1.00 0.00 H new ATOM 222 N THR A 17 2.642 -17.210 -7.858 1.00 0.00 N ATOM 223 CA THR A 17 1.203 -17.159 -8.241 1.00 0.00 C ATOM 224 C THR A 17 0.366 -17.867 -7.174 1.00 0.00 C ATOM 225 O THR A 17 0.650 -18.984 -6.788 1.00 0.00 O ATOM 226 CB THR A 17 1.009 -17.858 -9.589 1.00 0.00 C ATOM 227 OG1 THR A 17 2.263 -17.969 -10.248 1.00 0.00 O ATOM 228 CG2 THR A 17 0.045 -17.044 -10.454 1.00 0.00 C ATOM 0 H THR A 17 3.168 -17.992 -8.249 1.00 0.00 H new ATOM 0 HA THR A 17 0.885 -16.120 -8.322 1.00 0.00 H new ATOM 0 HB THR A 17 0.595 -18.853 -9.427 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.141 -18.418 -11.111 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.092 -17.543 -11.414 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.917 -16.961 -9.947 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.456 -16.048 -10.618 1.00 0.00 H new ATOM 236 N LYS A 18 -0.665 -17.226 -6.695 1.00 0.00 N ATOM 237 CA LYS A 18 -1.521 -17.862 -5.654 1.00 0.00 C ATOM 238 C LYS A 18 -2.770 -18.450 -6.305 1.00 0.00 C ATOM 239 O LYS A 18 -2.841 -18.620 -7.506 1.00 0.00 O ATOM 240 CB LYS A 18 -1.939 -16.813 -4.623 1.00 0.00 C ATOM 241 CG LYS A 18 -1.690 -17.353 -3.214 1.00 0.00 C ATOM 242 CD LYS A 18 -2.136 -16.315 -2.183 1.00 0.00 C ATOM 243 CE LYS A 18 -1.249 -15.073 -2.293 1.00 0.00 C ATOM 244 NZ LYS A 18 0.178 -15.466 -2.123 1.00 0.00 N ATOM 0 H LYS A 18 -0.951 -16.289 -6.980 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.957 -18.655 -5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.375 -15.893 -4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.993 -16.565 -4.748 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.237 -18.284 -3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.632 -17.581 -3.082 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.179 -16.046 -2.350 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.071 -16.733 -1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.393 -14.595 -3.262 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.530 -14.344 -1.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.733 -14.638 -1.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.250 -16.208 -1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.549 -15.827 -3.025 1.00 0.00 H new ATOM 258 N CYS A 19 -3.754 -18.759 -5.514 1.00 0.00 N ATOM 259 CA CYS A 19 -5.009 -19.338 -6.069 1.00 0.00 C ATOM 260 C CYS A 19 -5.924 -18.208 -6.543 1.00 0.00 C ATOM 261 O CYS A 19 -6.166 -17.254 -5.831 1.00 0.00 O ATOM 262 CB CYS A 19 -5.720 -20.149 -4.983 1.00 0.00 C ATOM 263 SG CYS A 19 -6.128 -21.791 -5.622 1.00 0.00 S ATOM 0 H CYS A 19 -3.745 -18.636 -4.502 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.769 -19.989 -6.910 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.081 -20.238 -4.104 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.628 -19.635 -4.666 1.00 0.00 H new ATOM 268 N CYS A 20 -6.436 -18.304 -7.740 1.00 0.00 N ATOM 269 CA CYS A 20 -7.334 -17.232 -8.252 1.00 0.00 C ATOM 270 C CYS A 20 -8.497 -17.040 -7.280 1.00 0.00 C ATOM 271 O CYS A 20 -8.708 -15.967 -6.749 1.00 0.00 O ATOM 272 CB CYS A 20 -7.877 -17.631 -9.627 1.00 0.00 C ATOM 273 SG CYS A 20 -6.742 -17.056 -10.913 1.00 0.00 S ATOM 0 H CYS A 20 -6.271 -19.078 -8.384 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.775 -16.300 -8.341 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.991 -18.713 -9.685 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.866 -17.198 -9.779 1.00 0.00 H new ATOM 278 N ARG A 21 -9.252 -18.074 -7.043 1.00 0.00 N ATOM 279 CA ARG A 21 -10.402 -17.962 -6.107 1.00 0.00 C ATOM 280 C ARG A 21 -9.968 -17.200 -4.851 1.00 0.00 C ATOM 281 O ARG A 21 -10.772 -16.588 -4.176 1.00 0.00 O ATOM 282 CB ARG A 21 -10.878 -19.362 -5.714 1.00 0.00 C ATOM 283 CG ARG A 21 -11.266 -20.141 -6.973 1.00 0.00 C ATOM 284 CD ARG A 21 -12.241 -19.309 -7.808 1.00 0.00 C ATOM 285 NE ARG A 21 -13.322 -18.782 -6.929 1.00 0.00 N ATOM 286 CZ ARG A 21 -14.573 -18.934 -7.270 1.00 0.00 C ATOM 287 NH1 ARG A 21 -15.004 -18.449 -8.402 1.00 0.00 N ATOM 288 NH2 ARG A 21 -15.392 -19.572 -6.479 1.00 0.00 N ATOM 0 H ARG A 21 -9.121 -18.996 -7.459 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.215 -17.424 -6.595 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.089 -19.888 -5.176 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.731 -19.292 -5.039 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.376 -20.374 -7.558 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.725 -21.091 -6.699 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.714 -18.485 -8.288 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.669 -19.920 -8.603 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.085 -18.302 -6.061 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.364 -17.951 -9.020 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.981 -18.568 -8.669 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.055 -19.952 -5.594 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.369 -19.691 -6.745 1.00 0.00 H new ATOM 302 N GLY A 22 -8.703 -17.235 -4.533 1.00 0.00 N ATOM 303 CA GLY A 22 -8.218 -16.514 -3.323 1.00 0.00 C ATOM 304 C GLY A 22 -8.013 -17.518 -2.187 1.00 0.00 C ATOM 305 O GLY A 22 -7.983 -17.162 -1.026 1.00 0.00 O ATOM 0 H GLY A 22 -7.984 -17.732 -5.059 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.283 -15.999 -3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.939 -15.752 -3.026 1.00 0.00 H new ATOM 309 N ARG A 23 -7.870 -18.772 -2.516 1.00 0.00 N ATOM 310 CA ARG A 23 -7.667 -19.804 -1.461 1.00 0.00 C ATOM 311 C ARG A 23 -6.177 -19.899 -1.119 1.00 0.00 C ATOM 312 O ARG A 23 -5.338 -19.463 -1.883 1.00 0.00 O ATOM 313 CB ARG A 23 -8.160 -21.161 -1.970 1.00 0.00 C ATOM 314 CG ARG A 23 -9.321 -20.954 -2.945 1.00 0.00 C ATOM 315 CD ARG A 23 -10.381 -22.033 -2.713 1.00 0.00 C ATOM 316 NE ARG A 23 -10.781 -22.033 -1.278 1.00 0.00 N ATOM 317 CZ ARG A 23 -11.437 -21.019 -0.782 1.00 0.00 C ATOM 318 NH1 ARG A 23 -12.008 -20.157 -1.579 1.00 0.00 N ATOM 319 NH2 ARG A 23 -11.521 -20.867 0.511 1.00 0.00 N ATOM 0 H ARG A 23 -7.885 -19.127 -3.472 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.228 -19.525 -0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.347 -21.692 -2.465 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.482 -21.780 -1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.757 -19.965 -2.804 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.960 -20.999 -3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.250 -21.846 -3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.988 -23.011 -2.992 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.542 -22.826 -0.682 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.942 -20.275 -2.590 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.520 -19.365 -1.191 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.074 -21.540 1.134 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.033 -20.075 0.899 1.00 0.00 H new ATOM 333 N PRO A 24 -5.894 -20.469 0.026 1.00 0.00 N ATOM 334 CA PRO A 24 -4.508 -20.637 0.499 1.00 0.00 C ATOM 335 C PRO A 24 -3.729 -21.545 -0.457 1.00 0.00 C ATOM 336 O PRO A 24 -4.197 -21.886 -1.525 1.00 0.00 O ATOM 337 CB PRO A 24 -4.640 -21.297 1.878 1.00 0.00 C ATOM 338 CG PRO A 24 -6.150 -21.538 2.143 1.00 0.00 C ATOM 339 CD PRO A 24 -6.929 -20.986 0.939 1.00 0.00 C ATOM 0 HA PRO A 24 -3.969 -19.691 0.547 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.092 -22.239 1.905 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.213 -20.657 2.651 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.351 -22.601 2.273 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.462 -21.040 3.061 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.524 -21.765 0.462 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.619 -20.198 1.242 1.00 0.00 H new ATOM 347 N CYS A 25 -2.544 -21.939 -0.079 1.00 0.00 N ATOM 348 CA CYS A 25 -1.734 -22.824 -0.963 1.00 0.00 C ATOM 349 C CYS A 25 -1.141 -23.964 -0.132 1.00 0.00 C ATOM 350 O CYS A 25 -0.023 -23.886 0.336 1.00 0.00 O ATOM 351 CB CYS A 25 -0.603 -22.013 -1.598 1.00 0.00 C ATOM 352 SG CYS A 25 0.480 -23.119 -2.537 1.00 0.00 S ATOM 0 H CYS A 25 -2.101 -21.686 0.804 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.369 -23.236 -1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.015 -21.247 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.032 -21.498 -0.825 1.00 0.00 H new ATOM 357 N ARG A 26 -1.883 -25.022 0.058 1.00 0.00 N ATOM 358 CA ARG A 26 -1.360 -26.164 0.860 1.00 0.00 C ATOM 359 C ARG A 26 0.087 -26.453 0.459 1.00 0.00 C ATOM 360 O ARG A 26 0.442 -26.405 -0.702 1.00 0.00 O ATOM 361 CB ARG A 26 -2.218 -27.405 0.604 1.00 0.00 C ATOM 362 CG ARG A 26 -1.840 -28.497 1.607 1.00 0.00 C ATOM 363 CD ARG A 26 -2.949 -29.551 1.658 1.00 0.00 C ATOM 364 NE ARG A 26 -3.132 -30.012 3.063 1.00 0.00 N ATOM 365 CZ ARG A 26 -3.096 -31.287 3.342 1.00 0.00 C ATOM 366 NH1 ARG A 26 -1.962 -31.934 3.297 1.00 0.00 N ATOM 367 NH2 ARG A 26 -4.193 -31.914 3.666 1.00 0.00 N ATOM 0 H ARG A 26 -2.827 -25.144 -0.307 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.398 -25.908 1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.275 -27.157 0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.066 -27.762 -0.415 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.897 -28.960 1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.692 -28.062 2.595 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.881 -29.133 1.277 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.693 -30.395 1.017 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.285 -29.331 3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.104 -31.443 3.044 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.934 -32.930 3.515 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.078 -31.408 3.701 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.166 -32.910 3.884 1.00 0.00 H new ATOM 381 N CYS A 27 0.926 -26.754 1.412 1.00 0.00 N ATOM 382 CA CYS A 27 2.350 -27.046 1.087 1.00 0.00 C ATOM 383 C CYS A 27 2.933 -27.976 2.153 1.00 0.00 C ATOM 384 O CYS A 27 2.298 -28.273 3.146 1.00 0.00 O ATOM 385 CB CYS A 27 3.146 -25.741 1.062 1.00 0.00 C ATOM 386 SG CYS A 27 2.551 -24.698 -0.293 1.00 0.00 S ATOM 0 H CYS A 27 0.686 -26.810 2.402 1.00 0.00 H new ATOM 0 HA CYS A 27 2.409 -27.526 0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.038 -25.218 2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.208 -25.952 0.934 1.00 0.00 H new ATOM 391 N SER A 28 4.137 -28.438 1.956 1.00 0.00 N ATOM 392 CA SER A 28 4.758 -29.348 2.959 1.00 0.00 C ATOM 393 C SER A 28 5.178 -28.542 4.187 1.00 0.00 C ATOM 394 O SER A 28 4.514 -28.551 5.206 1.00 0.00 O ATOM 395 CB SER A 28 5.988 -30.021 2.345 1.00 0.00 C ATOM 396 OG SER A 28 5.881 -31.430 2.496 1.00 0.00 O ATOM 0 H SER A 28 4.717 -28.225 1.145 1.00 0.00 H new ATOM 0 HA SER A 28 4.036 -30.110 3.254 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.068 -29.763 1.289 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.894 -29.660 2.831 1.00 0.00 H new ATOM 0 HG SER A 28 6.667 -31.862 2.102 1.00 0.00 H new ATOM 402 N MET A 29 6.273 -27.843 4.099 1.00 0.00 N ATOM 403 CA MET A 29 6.739 -27.033 5.260 1.00 0.00 C ATOM 404 C MET A 29 8.070 -26.362 4.913 1.00 0.00 C ATOM 405 O MET A 29 8.369 -25.280 5.378 1.00 0.00 O ATOM 406 CB MET A 29 6.927 -27.944 6.475 1.00 0.00 C ATOM 407 CG MET A 29 5.902 -27.576 7.550 1.00 0.00 C ATOM 408 SD MET A 29 5.975 -28.789 8.892 1.00 0.00 S ATOM 409 CE MET A 29 7.689 -28.479 9.385 1.00 0.00 C ATOM 0 H MET A 29 6.868 -27.797 3.272 1.00 0.00 H new ATOM 0 HA MET A 29 5.997 -26.269 5.491 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.806 -28.987 6.183 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.938 -27.839 6.869 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.106 -26.577 7.936 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.901 -27.553 7.120 1.00 0.00 H new ATOM 0 HE1 MET A 29 7.816 -28.730 10.438 1.00 0.00 H new ATOM 0 HE2 MET A 29 8.358 -29.094 8.782 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.927 -27.426 9.232 1.00 0.00 H new ATOM 419 N ILE A 30 8.872 -26.994 4.101 1.00 0.00 N ATOM 420 CA ILE A 30 10.181 -26.390 3.727 1.00 0.00 C ATOM 421 C ILE A 30 9.995 -25.495 2.501 1.00 0.00 C ATOM 422 O ILE A 30 10.779 -24.601 2.247 1.00 0.00 O ATOM 423 CB ILE A 30 11.183 -27.500 3.401 1.00 0.00 C ATOM 424 CG1 ILE A 30 10.597 -28.418 2.328 1.00 0.00 C ATOM 425 CG2 ILE A 30 11.471 -28.314 4.665 1.00 0.00 C ATOM 426 CD1 ILE A 30 11.715 -29.266 1.716 1.00 0.00 C ATOM 0 H ILE A 30 8.677 -27.903 3.680 1.00 0.00 H new ATOM 0 HA ILE A 30 10.558 -25.795 4.559 1.00 0.00 H new ATOM 0 HB ILE A 30 12.109 -27.057 3.034 1.00 0.00 H new ATOM 0 HG12 ILE A 30 9.834 -29.063 2.763 1.00 0.00 H new ATOM 0 HG13 ILE A 30 10.110 -27.825 1.554 1.00 0.00 H new ATOM 0 HG21 ILE A 30 12.185 -29.105 4.434 1.00 0.00 H new ATOM 0 HG22 ILE A 30 11.889 -27.661 5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 30 10.545 -28.757 5.032 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.298 -29.921 0.951 1.00 0.00 H new ATOM 0 HD12 ILE A 30 12.463 -28.613 1.266 1.00 0.00 H new ATOM 0 HD13 ILE A 30 12.182 -29.869 2.495 1.00 0.00 H new ATOM 438 N GLY A 31 8.962 -25.727 1.738 1.00 0.00 N ATOM 439 CA GLY A 31 8.726 -24.890 0.528 1.00 0.00 C ATOM 440 C GLY A 31 8.738 -25.781 -0.717 1.00 0.00 C ATOM 441 O GLY A 31 9.515 -25.579 -1.628 1.00 0.00 O ATOM 0 H GLY A 31 8.271 -26.460 1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.769 -24.374 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.496 -24.123 0.447 1.00 0.00 H new ATOM 445 N THR A 32 7.881 -26.765 -0.761 1.00 0.00 N ATOM 446 CA THR A 32 7.845 -27.668 -1.946 1.00 0.00 C ATOM 447 C THR A 32 6.496 -28.387 -2.000 1.00 0.00 C ATOM 448 O THR A 32 5.720 -28.342 -1.066 1.00 0.00 O ATOM 449 CB THR A 32 8.969 -28.701 -1.836 1.00 0.00 C ATOM 450 OG1 THR A 32 9.166 -29.038 -0.470 1.00 0.00 O ATOM 451 CG2 THR A 32 10.261 -28.118 -2.410 1.00 0.00 C ATOM 0 H THR A 32 7.205 -26.982 -0.028 1.00 0.00 H new ATOM 0 HA THR A 32 7.980 -27.080 -2.854 1.00 0.00 H new ATOM 0 HB THR A 32 8.697 -29.595 -2.397 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.484 -29.963 -0.404 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.060 -28.855 -2.330 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.109 -27.859 -3.458 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.536 -27.223 -1.851 1.00 0.00 H new ATOM 459 N ASN A 33 6.211 -29.053 -3.085 1.00 0.00 N ATOM 460 CA ASN A 33 4.913 -29.776 -3.199 1.00 0.00 C ATOM 461 C ASN A 33 3.768 -28.837 -2.811 1.00 0.00 C ATOM 462 O ASN A 33 2.937 -29.163 -1.986 1.00 0.00 O ATOM 463 CB ASN A 33 4.922 -30.988 -2.264 1.00 0.00 C ATOM 464 CG ASN A 33 5.942 -32.012 -2.769 1.00 0.00 C ATOM 465 OD1 ASN A 33 7.013 -31.650 -3.216 1.00 0.00 O ATOM 466 ND2 ASN A 33 5.653 -33.283 -2.717 1.00 0.00 N ATOM 0 H ASN A 33 6.822 -29.128 -3.899 1.00 0.00 H new ATOM 0 HA ASN A 33 4.772 -30.111 -4.227 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.174 -30.677 -1.250 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.930 -31.437 -2.223 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.326 -33.973 -3.051 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.754 -33.587 -2.342 1.00 0.00 H new ATOM 473 N CYS A 34 3.718 -27.673 -3.399 1.00 0.00 N ATOM 474 CA CYS A 34 2.628 -26.714 -3.065 1.00 0.00 C ATOM 475 C CYS A 34 1.455 -26.920 -4.028 1.00 0.00 C ATOM 476 O CYS A 34 1.584 -26.740 -5.222 1.00 0.00 O ATOM 477 CB CYS A 34 3.152 -25.283 -3.200 1.00 0.00 C ATOM 478 SG CYS A 34 4.015 -24.809 -1.681 1.00 0.00 S ATOM 0 H CYS A 34 4.386 -27.345 -4.097 1.00 0.00 H new ATOM 0 HA CYS A 34 2.293 -26.885 -2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.828 -25.211 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.325 -24.598 -3.390 1.00 0.00 H new ATOM 483 N GLU A 35 0.314 -27.295 -3.519 1.00 0.00 N ATOM 484 CA GLU A 35 -0.862 -27.511 -4.410 1.00 0.00 C ATOM 485 C GLU A 35 -2.098 -26.842 -3.805 1.00 0.00 C ATOM 486 O GLU A 35 -2.579 -27.233 -2.760 1.00 0.00 O ATOM 487 CB GLU A 35 -1.120 -29.012 -4.561 1.00 0.00 C ATOM 488 CG GLU A 35 0.207 -29.771 -4.498 1.00 0.00 C ATOM 489 CD GLU A 35 1.146 -29.249 -5.587 1.00 0.00 C ATOM 490 OE1 GLU A 35 0.676 -28.528 -6.451 1.00 0.00 O ATOM 491 OE2 GLU A 35 2.321 -29.578 -5.537 1.00 0.00 O ATOM 0 H GLU A 35 0.145 -27.461 -2.527 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.657 -27.075 -5.388 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.786 -29.358 -3.770 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.620 -29.212 -5.509 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.665 -29.644 -3.517 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.034 -30.839 -4.633 1.00 0.00 H new ATOM 498 N CYS A 36 -2.618 -25.836 -4.455 1.00 0.00 N ATOM 499 CA CYS A 36 -3.823 -25.143 -3.920 1.00 0.00 C ATOM 500 C CYS A 36 -4.977 -26.143 -3.821 1.00 0.00 C ATOM 501 O CYS A 36 -5.205 -26.930 -4.717 1.00 0.00 O ATOM 502 CB CYS A 36 -4.212 -24.004 -4.866 1.00 0.00 C ATOM 503 SG CYS A 36 -5.572 -23.053 -4.146 1.00 0.00 S ATOM 0 H CYS A 36 -2.259 -25.464 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.607 -24.737 -2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.354 -23.355 -5.042 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.510 -24.407 -5.834 1.00 0.00 H new ATOM 508 N THR A 37 -5.708 -26.120 -2.740 1.00 0.00 N ATOM 509 CA THR A 37 -6.844 -27.075 -2.594 1.00 0.00 C ATOM 510 C THR A 37 -8.159 -26.294 -2.466 1.00 0.00 C ATOM 511 O THR A 37 -8.288 -25.451 -1.601 1.00 0.00 O ATOM 512 CB THR A 37 -6.640 -27.920 -1.335 1.00 0.00 C ATOM 513 OG1 THR A 37 -5.436 -27.526 -0.692 1.00 0.00 O ATOM 514 CG2 THR A 37 -6.560 -29.398 -1.718 1.00 0.00 C ATOM 0 H THR A 37 -5.569 -25.484 -1.955 1.00 0.00 H new ATOM 0 HA THR A 37 -6.886 -27.722 -3.470 1.00 0.00 H new ATOM 0 HB THR A 37 -7.479 -27.770 -0.655 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.384 -27.947 0.191 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.415 -29.999 -0.820 1.00 0.00 H new ATOM 0 HG22 THR A 37 -7.486 -29.697 -2.209 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.722 -29.553 -2.398 1.00 0.00 H new ATOM 522 N PRO A 38 -9.100 -26.595 -3.329 1.00 0.00 N ATOM 523 CA PRO A 38 -10.412 -25.923 -3.319 1.00 0.00 C ATOM 524 C PRO A 38 -11.152 -26.228 -2.013 1.00 0.00 C ATOM 525 O PRO A 38 -11.090 -27.325 -1.496 1.00 0.00 O ATOM 526 CB PRO A 38 -11.169 -26.519 -4.512 1.00 0.00 C ATOM 527 CG PRO A 38 -10.252 -27.581 -5.170 1.00 0.00 C ATOM 528 CD PRO A 38 -8.932 -27.609 -4.386 1.00 0.00 C ATOM 0 HA PRO A 38 -10.322 -24.839 -3.389 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.104 -26.972 -4.183 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.427 -25.740 -5.229 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.728 -28.561 -5.152 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.070 -27.334 -6.216 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.745 -28.595 -3.962 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.085 -27.373 -5.030 1.00 0.00 H new ATOM 536 N ARG A 39 -11.852 -25.266 -1.478 1.00 0.00 N ATOM 537 CA ARG A 39 -12.594 -25.505 -0.208 1.00 0.00 C ATOM 538 C ARG A 39 -14.029 -24.995 -0.354 1.00 0.00 C ATOM 539 O ARG A 39 -14.269 -23.942 -0.911 1.00 0.00 O ATOM 540 CB ARG A 39 -11.902 -24.765 0.938 1.00 0.00 C ATOM 541 CG ARG A 39 -10.998 -25.737 1.699 1.00 0.00 C ATOM 542 CD ARG A 39 -11.834 -26.903 2.228 1.00 0.00 C ATOM 543 NE ARG A 39 -11.864 -26.858 3.717 1.00 0.00 N ATOM 544 CZ ARG A 39 -10.840 -27.290 4.402 1.00 0.00 C ATOM 545 NH1 ARG A 39 -9.831 -26.497 4.636 1.00 0.00 N ATOM 546 NH2 ARG A 39 -10.827 -28.514 4.854 1.00 0.00 N ATOM 0 H ARG A 39 -11.942 -24.326 -1.864 1.00 0.00 H new ATOM 0 HA ARG A 39 -12.608 -26.573 0.009 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.314 -23.935 0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -12.645 -24.339 1.612 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -10.211 -26.108 1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.507 -25.223 2.526 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -12.848 -26.847 1.831 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.412 -27.850 1.891 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.683 -26.490 4.200 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.842 -25.540 4.284 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.031 -26.834 5.171 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.617 -29.133 4.672 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.027 -28.852 5.389 1.00 0.00 H new ATOM 560 N LEU A 40 -14.984 -25.730 0.145 1.00 0.00 N ATOM 561 CA LEU A 40 -16.401 -25.285 0.034 1.00 0.00 C ATOM 562 C LEU A 40 -16.497 -23.796 0.370 1.00 0.00 C ATOM 563 O LEU A 40 -15.788 -23.295 1.221 1.00 0.00 O ATOM 564 CB LEU A 40 -17.266 -26.083 1.011 1.00 0.00 C ATOM 565 CG LEU A 40 -18.744 -25.817 0.717 1.00 0.00 C ATOM 566 CD1 LEU A 40 -19.236 -26.797 -0.350 1.00 0.00 C ATOM 567 CD2 LEU A 40 -19.561 -26.004 1.997 1.00 0.00 C ATOM 0 H LEU A 40 -14.844 -26.619 0.625 1.00 0.00 H new ATOM 0 HA LEU A 40 -16.754 -25.452 -0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.051 -27.148 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.031 -25.799 2.037 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.864 -24.796 0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -20.289 -26.608 -0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -18.655 -26.664 -1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -19.116 -27.818 0.011 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -20.614 -25.815 1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -19.441 -27.025 2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -19.211 -25.306 2.757 1.00 0.00 H new ATOM 579 N ILE A 41 -17.367 -23.083 -0.291 1.00 0.00 N ATOM 580 CA ILE A 41 -17.507 -21.627 -0.009 1.00 0.00 C ATOM 581 C ILE A 41 -17.990 -21.432 1.430 1.00 0.00 C ATOM 582 O ILE A 41 -18.844 -22.150 1.911 1.00 0.00 O ATOM 583 CB ILE A 41 -18.523 -21.016 -0.975 1.00 0.00 C ATOM 584 CG1 ILE A 41 -18.101 -21.312 -2.415 1.00 0.00 C ATOM 585 CG2 ILE A 41 -18.579 -19.502 -0.763 1.00 0.00 C ATOM 586 CD1 ILE A 41 -19.345 -21.570 -3.268 1.00 0.00 C ATOM 0 H ILE A 41 -17.987 -23.446 -1.015 1.00 0.00 H new ATOM 0 HA ILE A 41 -16.542 -21.137 -0.139 1.00 0.00 H new ATOM 0 HB ILE A 41 -19.506 -21.448 -0.789 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -17.537 -20.472 -2.820 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -17.442 -22.180 -2.441 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -19.303 -19.065 -1.451 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -18.879 -19.289 0.263 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -17.595 -19.072 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -19.045 -21.781 -4.294 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -19.891 -22.424 -2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -19.987 -20.689 -3.251 1.00 0.00 H new ATOM 598 N MET A 42 -17.449 -20.466 2.120 1.00 0.00 N ATOM 599 CA MET A 42 -17.878 -20.228 3.527 1.00 0.00 C ATOM 600 C MET A 42 -19.387 -19.974 3.563 1.00 0.00 C ATOM 601 O MET A 42 -19.849 -18.880 3.306 1.00 0.00 O ATOM 602 CB MET A 42 -17.142 -19.009 4.087 1.00 0.00 C ATOM 603 CG MET A 42 -16.388 -19.407 5.357 1.00 0.00 C ATOM 604 SD MET A 42 -14.911 -20.353 4.910 1.00 0.00 S ATOM 605 CE MET A 42 -15.497 -21.971 5.471 1.00 0.00 C ATOM 0 H MET A 42 -16.730 -19.832 1.771 1.00 0.00 H new ATOM 0 HA MET A 42 -17.641 -21.103 4.132 1.00 0.00 H new ATOM 0 HB2 MET A 42 -16.445 -18.619 3.345 1.00 0.00 H new ATOM 0 HB3 MET A 42 -17.852 -18.212 4.308 1.00 0.00 H new ATOM 0 HG2 MET A 42 -16.106 -18.517 5.920 1.00 0.00 H new ATOM 0 HG3 MET A 42 -17.032 -20.002 6.004 1.00 0.00 H new ATOM 0 HE1 MET A 42 -14.650 -22.568 5.809 1.00 0.00 H new ATOM 0 HE2 MET A 42 -16.199 -21.838 6.294 1.00 0.00 H new ATOM 0 HE3 MET A 42 -15.996 -22.483 4.648 1.00 0.00 H new ATOM 615 N GLU A 43 -20.159 -20.977 3.880 1.00 0.00 N ATOM 616 CA GLU A 43 -21.637 -20.793 3.932 1.00 0.00 C ATOM 617 C GLU A 43 -22.039 -20.290 5.320 1.00 0.00 C ATOM 618 O GLU A 43 -23.074 -19.678 5.492 1.00 0.00 O ATOM 619 CB GLU A 43 -22.327 -22.129 3.654 1.00 0.00 C ATOM 620 CG GLU A 43 -22.274 -22.427 2.154 1.00 0.00 C ATOM 621 CD GLU A 43 -23.618 -22.068 1.516 1.00 0.00 C ATOM 622 OE1 GLU A 43 -24.573 -22.791 1.747 1.00 0.00 O ATOM 623 OE2 GLU A 43 -23.668 -21.076 0.807 1.00 0.00 O ATOM 0 H GLU A 43 -19.830 -21.916 4.105 1.00 0.00 H new ATOM 0 HA GLU A 43 -21.940 -20.065 3.180 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -21.837 -22.927 4.212 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -23.363 -22.093 3.992 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -21.473 -21.855 1.687 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -22.051 -23.481 1.989 1.00 0.00 H new ATOM 630 N GLY A 44 -21.229 -20.544 6.311 1.00 0.00 N ATOM 631 CA GLY A 44 -21.566 -20.081 7.686 1.00 0.00 C ATOM 632 C GLY A 44 -20.751 -18.829 8.016 1.00 0.00 C ATOM 633 O GLY A 44 -20.038 -18.304 7.184 1.00 0.00 O ATOM 0 H GLY A 44 -20.349 -21.052 6.228 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -22.632 -19.864 7.757 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -21.352 -20.868 8.409 1.00 0.00 H new ATOM 637 N LEU A 45 -20.850 -18.346 9.223 1.00 0.00 N ATOM 638 CA LEU A 45 -20.080 -17.128 9.603 1.00 0.00 C ATOM 639 C LEU A 45 -20.490 -15.963 8.700 1.00 0.00 C ATOM 640 O LEU A 45 -19.818 -14.954 8.629 1.00 0.00 O ATOM 641 CB LEU A 45 -18.583 -17.399 9.438 1.00 0.00 C ATOM 642 CG LEU A 45 -18.010 -17.915 10.760 1.00 0.00 C ATOM 643 CD1 LEU A 45 -18.279 -16.892 11.867 1.00 0.00 C ATOM 644 CD2 LEU A 45 -18.678 -19.243 11.122 1.00 0.00 C ATOM 0 H LEU A 45 -21.430 -18.741 9.963 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.291 -16.874 10.642 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -18.420 -18.132 8.648 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.068 -16.486 9.138 1.00 0.00 H new ATOM 0 HG LEU A 45 -16.935 -18.065 10.656 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -17.871 -17.259 12.809 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -17.804 -15.945 11.611 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -19.354 -16.742 11.971 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.270 -19.611 12.064 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.753 -19.093 11.226 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -18.488 -19.972 10.335 1.00 0.00 H new ATOM 656 N SER A 46 -21.588 -16.095 8.008 1.00 0.00 N ATOM 657 CA SER A 46 -22.039 -14.995 7.110 1.00 0.00 C ATOM 658 C SER A 46 -22.681 -13.885 7.947 1.00 0.00 C ATOM 659 O SER A 46 -22.162 -12.791 8.048 1.00 0.00 O ATOM 660 CB SER A 46 -23.065 -15.537 6.112 1.00 0.00 C ATOM 661 OG SER A 46 -22.454 -16.529 5.300 1.00 0.00 O ATOM 0 H SER A 46 -22.192 -16.917 8.026 1.00 0.00 H new ATOM 0 HA SER A 46 -21.182 -14.595 6.568 1.00 0.00 H new ATOM 0 HB2 SER A 46 -23.917 -15.960 6.643 1.00 0.00 H new ATOM 0 HB3 SER A 46 -23.447 -14.727 5.491 1.00 0.00 H new ATOM 0 HG SER A 46 -22.790 -17.413 5.556 1.00 0.00 H new ATOM 667 N PHE A 47 -23.806 -14.159 8.549 1.00 0.00 N ATOM 668 CA PHE A 47 -24.478 -13.120 9.379 1.00 0.00 C ATOM 669 C PHE A 47 -23.742 -12.975 10.711 1.00 0.00 C ATOM 670 O PHE A 47 -23.333 -13.947 11.316 1.00 0.00 O ATOM 671 CB PHE A 47 -25.928 -13.537 9.640 1.00 0.00 C ATOM 672 CG PHE A 47 -26.666 -12.394 10.342 1.00 0.00 C ATOM 673 CD1 PHE A 47 -26.492 -11.087 9.928 1.00 0.00 C ATOM 674 CD2 PHE A 47 -27.518 -12.657 11.400 1.00 0.00 C ATOM 675 CE1 PHE A 47 -27.159 -10.058 10.560 1.00 0.00 C ATOM 676 CE2 PHE A 47 -28.184 -11.627 12.032 1.00 0.00 C ATOM 677 CZ PHE A 47 -28.004 -10.328 11.612 1.00 0.00 C ATOM 0 H PHE A 47 -24.288 -15.057 8.502 1.00 0.00 H new ATOM 0 HA PHE A 47 -24.462 -12.167 8.851 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -26.423 -13.781 8.700 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -25.955 -14.435 10.257 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -25.829 -10.870 9.104 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -27.663 -13.674 11.733 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -27.018 -9.040 10.229 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -28.847 -11.840 12.857 1.00 0.00 H new ATOM 0 HZ PHE A 47 -28.525 -9.522 12.108 1.00 0.00 H new ATOM 687 N ALA A 48 -23.567 -11.768 11.176 1.00 0.00 N ATOM 688 CA ALA A 48 -22.857 -11.563 12.469 1.00 0.00 C ATOM 689 C ALA A 48 -21.415 -12.059 12.343 1.00 0.00 C ATOM 690 O ALA A 48 -20.885 -12.006 11.245 1.00 0.00 O ATOM 691 CB ALA A 48 -23.570 -12.345 13.574 1.00 0.00 C ATOM 692 OXT ALA A 48 -20.865 -12.485 13.345 1.00 0.00 O ATOM 0 H ALA A 48 -23.885 -10.915 10.716 1.00 0.00 H new ATOM 0 HA ALA A 48 -22.857 -10.502 12.718 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -23.050 -12.194 14.520 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -24.597 -11.992 13.665 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -23.572 -13.406 13.326 1.00 0.00 H new TER 698 ALA A 48