USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.922! C(o=-0.92!,f=-0.72!) 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 -23:sc= 0.706 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00864 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -1.31 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl -133:sc= -0.0147 (180deg=-0.245) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.399 -21.287 -17.138 1.00 0.00 N ATOM 2 CA GLU A 1 -10.145 -19.998 -17.093 1.00 0.00 C ATOM 3 C GLU A 1 -9.200 -18.872 -16.675 1.00 0.00 C ATOM 4 O GLU A 1 -8.757 -18.084 -17.488 1.00 0.00 O ATOM 5 CB GLU A 1 -11.288 -20.105 -16.083 1.00 0.00 C ATOM 6 CG GLU A 1 -12.610 -19.763 -16.775 1.00 0.00 C ATOM 7 CD GLU A 1 -12.770 -20.633 -18.022 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.156 -21.782 -17.874 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.506 -20.137 -19.105 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.044 -22.052 -17.423 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.623 -21.215 -17.826 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.009 -21.495 -16.197 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.551 -19.781 -18.081 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.331 -21.113 -15.671 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.115 -19.426 -15.248 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.444 -19.929 -16.093 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.627 -18.708 -17.049 1.00 0.00 H new ATOM 18 N ASP A 2 -8.891 -18.788 -15.412 1.00 0.00 N ATOM 19 CA ASP A 2 -7.975 -17.712 -14.937 1.00 0.00 C ATOM 20 C ASP A 2 -6.635 -17.833 -15.668 1.00 0.00 C ATOM 21 O ASP A 2 -6.561 -18.369 -16.756 1.00 0.00 O ATOM 22 CB ASP A 2 -7.756 -17.852 -13.429 1.00 0.00 C ATOM 23 CG ASP A 2 -9.101 -17.740 -12.705 1.00 0.00 C ATOM 24 OD1 ASP A 2 -10.032 -18.415 -13.114 1.00 0.00 O ATOM 25 OD2 ASP A 2 -9.176 -16.982 -11.753 1.00 0.00 O ATOM 0 H ASP A 2 -9.233 -19.418 -14.686 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.416 -16.737 -15.144 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -7.290 -18.812 -13.206 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -7.075 -17.077 -13.076 1.00 0.00 H new ATOM 30 N ASN A 3 -5.571 -17.343 -15.087 1.00 0.00 N ATOM 31 CA ASN A 3 -4.250 -17.443 -15.771 1.00 0.00 C ATOM 32 C ASN A 3 -3.128 -17.643 -14.745 1.00 0.00 C ATOM 33 O ASN A 3 -1.962 -17.596 -15.081 1.00 0.00 O ATOM 34 CB ASN A 3 -3.989 -16.159 -16.558 1.00 0.00 C ATOM 35 CG ASN A 3 -2.634 -16.259 -17.260 1.00 0.00 C ATOM 36 OD1 ASN A 3 -1.832 -15.348 -17.193 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.342 -17.336 -17.937 1.00 0.00 N ATOM 0 H ASN A 3 -5.560 -16.882 -14.177 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.268 -18.299 -16.446 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -4.780 -16.002 -17.291 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.001 -15.300 -15.887 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.441 -17.413 -18.409 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.015 -18.101 -17.994 1.00 0.00 H new ATOM 44 N CYS A 4 -3.457 -17.865 -13.501 1.00 0.00 N ATOM 45 CA CYS A 4 -2.381 -18.063 -12.487 1.00 0.00 C ATOM 46 C CYS A 4 -2.438 -19.489 -11.940 1.00 0.00 C ATOM 47 O CYS A 4 -1.440 -20.176 -11.858 1.00 0.00 O ATOM 48 CB CYS A 4 -2.531 -17.041 -11.347 1.00 0.00 C ATOM 49 SG CYS A 4 -3.814 -17.530 -10.162 1.00 0.00 S ATOM 0 H CYS A 4 -4.412 -17.917 -13.146 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.412 -17.909 -12.962 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.579 -16.935 -10.827 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.776 -16.065 -11.765 1.00 0.00 H new ATOM 54 N ILE A 5 -3.597 -19.933 -11.575 1.00 0.00 N ATOM 55 CA ILE A 5 -3.744 -21.311 -11.032 1.00 0.00 C ATOM 56 C ILE A 5 -5.210 -21.731 -11.134 1.00 0.00 C ATOM 57 O ILE A 5 -5.873 -21.950 -10.140 1.00 0.00 O ATOM 58 CB ILE A 5 -3.307 -21.342 -9.564 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.815 -21.010 -9.463 1.00 0.00 C ATOM 60 CG2 ILE A 5 -3.558 -22.739 -8.994 1.00 0.00 C ATOM 61 CD1 ILE A 5 -1.311 -21.342 -8.055 1.00 0.00 C ATOM 0 H ILE A 5 -4.464 -19.398 -11.628 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.119 -21.996 -11.604 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.878 -20.606 -8.998 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.254 -21.579 -10.205 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.651 -19.954 -9.680 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.249 -22.767 -7.949 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.620 -22.975 -9.064 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.985 -23.472 -9.562 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.249 -21.106 -7.983 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.864 -20.754 -7.323 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.461 -22.403 -7.856 1.00 0.00 H new ATOM 73 N ALA A 6 -5.725 -21.841 -12.328 1.00 0.00 N ATOM 74 CA ALA A 6 -7.149 -22.246 -12.488 1.00 0.00 C ATOM 75 C ALA A 6 -7.251 -23.773 -12.483 1.00 0.00 C ATOM 76 O ALA A 6 -7.764 -24.374 -13.406 1.00 0.00 O ATOM 77 CB ALA A 6 -7.686 -21.705 -13.815 1.00 0.00 C ATOM 0 H ALA A 6 -5.222 -21.668 -13.198 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.736 -21.840 -11.664 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.728 -22.001 -13.933 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.615 -20.617 -13.820 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.098 -22.111 -14.638 1.00 0.00 H new ATOM 83 N GLU A 7 -6.764 -24.407 -11.451 1.00 0.00 N ATOM 84 CA GLU A 7 -6.834 -25.894 -11.389 1.00 0.00 C ATOM 85 C GLU A 7 -6.919 -26.338 -9.928 1.00 0.00 C ATOM 86 O GLU A 7 -6.438 -25.668 -9.036 1.00 0.00 O ATOM 87 CB GLU A 7 -5.581 -26.491 -12.033 1.00 0.00 C ATOM 88 CG GLU A 7 -5.991 -27.443 -13.158 1.00 0.00 C ATOM 89 CD GLU A 7 -4.766 -27.782 -14.011 1.00 0.00 C ATOM 90 OE1 GLU A 7 -4.301 -26.904 -14.720 1.00 0.00 O ATOM 91 OE2 GLU A 7 -4.315 -28.913 -13.941 1.00 0.00 O ATOM 0 H GLU A 7 -6.321 -23.959 -10.649 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.717 -26.240 -11.926 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.948 -25.696 -12.427 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.994 -27.025 -11.286 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.420 -28.354 -12.740 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.762 -26.982 -13.776 1.00 0.00 H new ATOM 98 N ASP A 8 -7.526 -27.464 -9.674 1.00 0.00 N ATOM 99 CA ASP A 8 -7.640 -27.948 -8.269 1.00 0.00 C ATOM 100 C ASP A 8 -6.314 -28.580 -7.842 1.00 0.00 C ATOM 101 O ASP A 8 -5.618 -29.181 -8.636 1.00 0.00 O ATOM 102 CB ASP A 8 -8.757 -28.991 -8.170 1.00 0.00 C ATOM 103 CG ASP A 8 -9.838 -28.690 -9.211 1.00 0.00 C ATOM 104 OD1 ASP A 8 -10.040 -27.523 -9.506 1.00 0.00 O ATOM 105 OD2 ASP A 8 -10.444 -29.631 -9.697 1.00 0.00 O ATOM 0 H ASP A 8 -7.948 -28.070 -10.378 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.874 -27.108 -7.615 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.351 -29.989 -8.332 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.189 -28.981 -7.169 1.00 0.00 H new ATOM 110 N TYR A 9 -5.958 -28.450 -6.593 1.00 0.00 N ATOM 111 CA TYR A 9 -4.676 -29.045 -6.120 1.00 0.00 C ATOM 112 C TYR A 9 -3.526 -28.534 -6.990 1.00 0.00 C ATOM 113 O TYR A 9 -2.464 -29.121 -7.043 1.00 0.00 O ATOM 114 CB TYR A 9 -4.755 -30.569 -6.217 1.00 0.00 C ATOM 115 CG TYR A 9 -5.657 -31.104 -5.107 1.00 0.00 C ATOM 116 CD1 TYR A 9 -6.970 -30.691 -5.015 1.00 0.00 C ATOM 117 CD2 TYR A 9 -5.174 -32.009 -4.185 1.00 0.00 C ATOM 118 CE1 TYR A 9 -7.788 -31.175 -4.016 1.00 0.00 C ATOM 119 CE2 TYR A 9 -5.993 -32.495 -3.185 1.00 0.00 C ATOM 120 CZ TYR A 9 -7.307 -32.081 -3.093 1.00 0.00 C ATOM 121 OH TYR A 9 -8.125 -32.564 -2.092 1.00 0.00 O ATOM 0 H TYR A 9 -6.498 -27.959 -5.881 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.501 -28.757 -5.083 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -5.146 -30.862 -7.191 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.758 -31.002 -6.130 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.360 -29.983 -5.731 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.148 -32.340 -4.246 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.814 -30.842 -3.955 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.603 -33.204 -2.470 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.622 -33.193 -1.533 1.00 0.00 H new ATOM 131 N GLY A 10 -3.730 -27.441 -7.676 1.00 0.00 N ATOM 132 CA GLY A 10 -2.651 -26.891 -8.543 1.00 0.00 C ATOM 133 C GLY A 10 -1.512 -26.367 -7.665 1.00 0.00 C ATOM 134 O GLY A 10 -1.725 -25.601 -6.746 1.00 0.00 O ATOM 0 H GLY A 10 -4.598 -26.906 -7.672 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.280 -27.664 -9.216 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.044 -26.088 -9.166 1.00 0.00 H new ATOM 138 N LYS A 11 -0.303 -26.774 -7.942 1.00 0.00 N ATOM 139 CA LYS A 11 0.847 -26.298 -7.124 1.00 0.00 C ATOM 140 C LYS A 11 0.828 -24.770 -7.060 1.00 0.00 C ATOM 141 O LYS A 11 0.351 -24.108 -7.961 1.00 0.00 O ATOM 142 CB LYS A 11 2.156 -26.766 -7.764 1.00 0.00 C ATOM 143 CG LYS A 11 3.333 -26.060 -7.088 1.00 0.00 C ATOM 144 CD LYS A 11 4.644 -26.551 -7.705 1.00 0.00 C ATOM 145 CE LYS A 11 5.622 -25.381 -7.823 1.00 0.00 C ATOM 146 NZ LYS A 11 6.305 -25.436 -9.146 1.00 0.00 N ATOM 0 H LYS A 11 -0.063 -27.415 -8.698 1.00 0.00 H new ATOM 0 HA LYS A 11 0.770 -26.705 -6.116 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.258 -27.846 -7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.151 -26.546 -8.832 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.243 -24.981 -7.211 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.325 -26.261 -6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.076 -27.339 -7.088 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.456 -26.983 -8.688 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.090 -24.436 -7.716 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.358 -25.426 -7.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.970 -24.641 -9.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.825 -26.332 -9.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.597 -25.373 -9.905 1.00 0.00 H new ATOM 160 N CYS A 12 1.341 -24.204 -6.003 1.00 0.00 N ATOM 161 CA CYS A 12 1.350 -22.719 -5.884 1.00 0.00 C ATOM 162 C CYS A 12 2.610 -22.271 -5.144 1.00 0.00 C ATOM 163 O CYS A 12 3.532 -23.036 -4.941 1.00 0.00 O ATOM 164 CB CYS A 12 0.119 -22.260 -5.103 1.00 0.00 C ATOM 165 SG CYS A 12 0.237 -22.844 -3.394 1.00 0.00 S ATOM 0 H CYS A 12 1.754 -24.705 -5.217 1.00 0.00 H new ATOM 0 HA CYS A 12 1.336 -22.279 -6.881 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.047 -21.173 -5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.786 -22.648 -5.570 1.00 0.00 H new ATOM 170 N THR A 13 2.651 -21.034 -4.742 1.00 0.00 N ATOM 171 CA THR A 13 3.845 -20.522 -4.013 1.00 0.00 C ATOM 172 C THR A 13 3.446 -19.297 -3.186 1.00 0.00 C ATOM 173 O THR A 13 2.931 -18.328 -3.705 1.00 0.00 O ATOM 174 CB THR A 13 4.929 -20.128 -5.020 1.00 0.00 C ATOM 175 OG1 THR A 13 5.210 -21.234 -5.866 1.00 0.00 O ATOM 176 CG2 THR A 13 6.199 -19.718 -4.273 1.00 0.00 C ATOM 0 H THR A 13 1.907 -20.352 -4.887 1.00 0.00 H new ATOM 0 HA THR A 13 4.230 -21.299 -3.353 1.00 0.00 H new ATOM 0 HB THR A 13 4.579 -19.289 -5.622 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.954 -22.065 -5.414 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.969 -19.438 -4.991 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.982 -18.869 -3.625 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.552 -20.554 -3.670 1.00 0.00 H new ATOM 184 N TRP A 14 3.680 -19.333 -1.902 1.00 0.00 N ATOM 185 CA TRP A 14 3.312 -18.168 -1.048 1.00 0.00 C ATOM 186 C TRP A 14 3.933 -16.894 -1.627 1.00 0.00 C ATOM 187 O TRP A 14 5.132 -16.703 -1.589 1.00 0.00 O ATOM 188 CB TRP A 14 3.838 -18.389 0.374 1.00 0.00 C ATOM 189 CG TRP A 14 2.678 -18.756 1.304 1.00 0.00 C ATOM 190 CD1 TRP A 14 1.396 -18.393 1.124 1.00 0.00 C ATOM 191 CD2 TRP A 14 2.792 -19.480 2.415 1.00 0.00 C ATOM 192 NE1 TRP A 14 0.766 -18.931 2.170 1.00 0.00 N ATOM 193 CE2 TRP A 14 1.561 -19.625 3.026 1.00 0.00 C ATOM 194 CE3 TRP A 14 3.913 -20.053 2.980 1.00 0.00 C ATOM 195 CZ2 TRP A 14 1.452 -20.343 4.199 1.00 0.00 C ATOM 196 CZ3 TRP A 14 3.804 -20.771 4.154 1.00 0.00 C ATOM 197 CH2 TRP A 14 2.574 -20.916 4.764 1.00 0.00 C ATOM 0 H TRP A 14 4.109 -20.116 -1.409 1.00 0.00 H new ATOM 0 HA TRP A 14 2.227 -18.066 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 14 4.584 -19.184 0.376 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.333 -17.487 0.733 1.00 0.00 H new ATOM 0 HD1 TRP A 14 0.975 -17.805 0.322 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.238 -18.829 2.316 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.876 -19.940 2.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.489 -20.457 4.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.682 -21.220 4.596 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.489 -21.477 5.683 1.00 0.00 H new ATOM 208 N GLY A 15 3.125 -16.021 -2.164 1.00 0.00 N ATOM 209 CA GLY A 15 3.669 -14.760 -2.745 1.00 0.00 C ATOM 210 C GLY A 15 3.803 -14.912 -4.262 1.00 0.00 C ATOM 211 O GLY A 15 3.583 -13.981 -5.011 1.00 0.00 O ATOM 0 H GLY A 15 2.112 -16.126 -2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.010 -13.925 -2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.640 -14.534 -2.305 1.00 0.00 H new ATOM 215 N GLY A 16 4.162 -16.080 -4.722 1.00 0.00 N ATOM 216 CA GLY A 16 4.309 -16.290 -6.189 1.00 0.00 C ATOM 217 C GLY A 16 2.926 -16.411 -6.831 1.00 0.00 C ATOM 218 O GLY A 16 2.037 -15.627 -6.566 1.00 0.00 O ATOM 0 H GLY A 16 4.360 -16.897 -4.145 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.856 -15.458 -6.633 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.890 -17.192 -6.381 1.00 0.00 H new ATOM 222 N THR A 17 2.737 -17.388 -7.676 1.00 0.00 N ATOM 223 CA THR A 17 1.411 -17.558 -8.333 1.00 0.00 C ATOM 224 C THR A 17 0.410 -18.131 -7.328 1.00 0.00 C ATOM 225 O THR A 17 0.187 -19.323 -7.270 1.00 0.00 O ATOM 226 CB THR A 17 1.549 -18.517 -9.518 1.00 0.00 C ATOM 227 OG1 THR A 17 2.822 -18.340 -10.124 1.00 0.00 O ATOM 228 CG2 THR A 17 0.450 -18.229 -10.541 1.00 0.00 C ATOM 0 H THR A 17 3.443 -18.075 -7.939 1.00 0.00 H new ATOM 0 HA THR A 17 1.055 -16.590 -8.686 1.00 0.00 H new ATOM 0 HB THR A 17 1.454 -19.544 -9.166 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.912 -18.955 -10.882 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.550 -18.913 -11.384 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.526 -18.367 -10.075 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.542 -17.202 -10.894 1.00 0.00 H new ATOM 236 N LYS A 18 -0.195 -17.289 -6.534 1.00 0.00 N ATOM 237 CA LYS A 18 -1.180 -17.788 -5.535 1.00 0.00 C ATOM 238 C LYS A 18 -2.389 -18.377 -6.267 1.00 0.00 C ATOM 239 O LYS A 18 -2.595 -18.142 -7.441 1.00 0.00 O ATOM 240 CB LYS A 18 -1.615 -16.625 -4.629 1.00 0.00 C ATOM 241 CG LYS A 18 -3.001 -16.890 -4.031 1.00 0.00 C ATOM 242 CD LYS A 18 -3.346 -15.783 -3.032 1.00 0.00 C ATOM 243 CE LYS A 18 -3.056 -14.417 -3.658 1.00 0.00 C ATOM 244 NZ LYS A 18 -3.328 -13.345 -2.660 1.00 0.00 N ATOM 0 H LYS A 18 -0.049 -16.279 -6.535 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.728 -18.566 -4.920 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.888 -16.491 -3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.633 -15.698 -5.202 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.749 -16.926 -4.823 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.015 -17.860 -3.534 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.397 -15.849 -2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.762 -15.908 -2.120 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.018 -14.368 -3.986 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.676 -14.271 -4.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.131 -12.417 -3.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.325 -13.387 -2.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.718 -13.482 -1.829 1.00 0.00 H new ATOM 258 N CYS A 19 -3.185 -19.143 -5.577 1.00 0.00 N ATOM 259 CA CYS A 19 -4.382 -19.755 -6.221 1.00 0.00 C ATOM 260 C CYS A 19 -5.307 -18.651 -6.738 1.00 0.00 C ATOM 261 O CYS A 19 -5.777 -17.821 -5.987 1.00 0.00 O ATOM 262 CB CYS A 19 -5.132 -20.605 -5.194 1.00 0.00 C ATOM 263 SG CYS A 19 -5.662 -22.155 -5.964 1.00 0.00 S ATOM 0 H CYS A 19 -3.059 -19.373 -4.591 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.064 -20.382 -7.054 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.489 -20.813 -4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.997 -20.060 -4.817 1.00 0.00 H new ATOM 268 N CYS A 20 -5.571 -18.636 -8.016 1.00 0.00 N ATOM 269 CA CYS A 20 -6.465 -17.585 -8.576 1.00 0.00 C ATOM 270 C CYS A 20 -7.749 -17.520 -7.744 1.00 0.00 C ATOM 271 O CYS A 20 -8.225 -18.518 -7.240 1.00 0.00 O ATOM 272 CB CYS A 20 -6.809 -17.923 -10.029 1.00 0.00 C ATOM 273 SG CYS A 20 -5.559 -17.204 -11.126 1.00 0.00 S ATOM 0 H CYS A 20 -5.207 -19.305 -8.695 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.960 -16.620 -8.544 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.848 -19.004 -10.163 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.796 -17.535 -10.280 1.00 0.00 H new ATOM 278 N ARG A 21 -8.312 -16.351 -7.593 1.00 0.00 N ATOM 279 CA ARG A 21 -9.564 -16.218 -6.794 1.00 0.00 C ATOM 280 C ARG A 21 -9.230 -16.260 -5.300 1.00 0.00 C ATOM 281 O ARG A 21 -10.105 -16.223 -4.458 1.00 0.00 O ATOM 282 CB ARG A 21 -10.518 -17.367 -7.133 1.00 0.00 C ATOM 283 CG ARG A 21 -10.488 -17.626 -8.640 1.00 0.00 C ATOM 284 CD ARG A 21 -11.861 -18.122 -9.097 1.00 0.00 C ATOM 285 NE ARG A 21 -11.691 -19.299 -9.995 1.00 0.00 N ATOM 286 CZ ARG A 21 -12.447 -19.429 -11.050 1.00 0.00 C ATOM 287 NH1 ARG A 21 -12.759 -18.382 -11.763 1.00 0.00 N ATOM 288 NH2 ARG A 21 -12.892 -20.607 -11.392 1.00 0.00 N ATOM 0 H ARG A 21 -7.958 -15.481 -7.990 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.041 -15.267 -7.033 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.226 -18.268 -6.592 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.531 -17.119 -6.816 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.223 -16.712 -9.172 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.724 -18.366 -8.878 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.467 -18.395 -8.233 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.391 -17.326 -9.620 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.983 -20.003 -9.785 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.412 -17.461 -11.496 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.350 -18.484 -12.588 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.649 -21.426 -10.834 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.483 -20.709 -12.217 1.00 0.00 H new ATOM 302 N GLY A 22 -7.971 -16.337 -4.964 1.00 0.00 N ATOM 303 CA GLY A 22 -7.584 -16.380 -3.525 1.00 0.00 C ATOM 304 C GLY A 22 -8.049 -17.700 -2.907 1.00 0.00 C ATOM 305 O GLY A 22 -9.201 -17.860 -2.554 1.00 0.00 O ATOM 0 H GLY A 22 -7.194 -16.372 -5.624 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.503 -16.281 -3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.031 -15.540 -2.993 1.00 0.00 H new ATOM 309 N ARG A 23 -7.162 -18.647 -2.774 1.00 0.00 N ATOM 310 CA ARG A 23 -7.553 -19.957 -2.179 1.00 0.00 C ATOM 311 C ARG A 23 -6.442 -20.440 -1.240 1.00 0.00 C ATOM 312 O ARG A 23 -5.300 -20.054 -1.386 1.00 0.00 O ATOM 313 CB ARG A 23 -7.762 -20.984 -3.293 1.00 0.00 C ATOM 314 CG ARG A 23 -8.479 -20.319 -4.470 1.00 0.00 C ATOM 315 CD ARG A 23 -8.848 -21.380 -5.508 1.00 0.00 C ATOM 316 NE ARG A 23 -10.312 -21.321 -5.780 1.00 0.00 N ATOM 317 CZ ARG A 23 -10.775 -21.698 -6.940 1.00 0.00 C ATOM 318 NH1 ARG A 23 -10.313 -22.780 -7.506 1.00 0.00 N ATOM 319 NH2 ARG A 23 -11.699 -20.995 -7.534 1.00 0.00 N ATOM 0 H ARG A 23 -6.183 -18.571 -3.051 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.480 -19.839 -1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.802 -21.385 -3.618 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.350 -21.824 -2.923 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.377 -19.809 -4.121 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.837 -19.562 -4.920 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.289 -21.213 -6.429 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.574 -22.370 -5.144 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.952 -20.986 -5.060 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.591 -23.330 -7.041 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.675 -23.075 -8.413 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.060 -20.150 -7.092 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.060 -21.290 -8.441 1.00 0.00 H new ATOM 333 N PRO A 24 -6.816 -21.274 -0.302 1.00 0.00 N ATOM 334 CA PRO A 24 -5.865 -21.827 0.679 1.00 0.00 C ATOM 335 C PRO A 24 -4.782 -22.641 -0.035 1.00 0.00 C ATOM 336 O PRO A 24 -5.038 -23.300 -1.023 1.00 0.00 O ATOM 337 CB PRO A 24 -6.713 -22.733 1.582 1.00 0.00 C ATOM 338 CG PRO A 24 -8.176 -22.675 1.068 1.00 0.00 C ATOM 339 CD PRO A 24 -8.209 -21.729 -0.144 1.00 0.00 C ATOM 0 HA PRO A 24 -5.354 -21.049 1.245 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.339 -23.756 1.556 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.658 -22.399 2.618 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.522 -23.670 0.786 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.843 -22.316 1.852 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.561 -22.243 -1.038 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.883 -20.889 0.027 1.00 0.00 H new ATOM 347 N CYS A 25 -3.574 -22.600 0.457 1.00 0.00 N ATOM 348 CA CYS A 25 -2.478 -23.370 -0.194 1.00 0.00 C ATOM 349 C CYS A 25 -1.595 -24.010 0.880 1.00 0.00 C ATOM 350 O CYS A 25 -0.953 -23.329 1.655 1.00 0.00 O ATOM 351 CB CYS A 25 -1.635 -22.426 -1.055 1.00 0.00 C ATOM 352 SG CYS A 25 -1.682 -22.977 -2.778 1.00 0.00 S ATOM 0 H CYS A 25 -3.299 -22.066 1.282 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.905 -24.151 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.016 -21.408 -0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.606 -22.410 -0.695 1.00 0.00 H new ATOM 357 N ARG A 26 -1.556 -25.313 0.930 1.00 0.00 N ATOM 358 CA ARG A 26 -0.715 -25.995 1.954 1.00 0.00 C ATOM 359 C ARG A 26 0.565 -26.518 1.298 1.00 0.00 C ATOM 360 O ARG A 26 0.576 -26.882 0.139 1.00 0.00 O ATOM 361 CB ARG A 26 -1.493 -27.166 2.555 1.00 0.00 C ATOM 362 CG ARG A 26 -2.397 -26.656 3.679 1.00 0.00 C ATOM 363 CD ARG A 26 -3.862 -26.827 3.273 1.00 0.00 C ATOM 364 NE ARG A 26 -4.290 -28.230 3.538 1.00 0.00 N ATOM 365 CZ ARG A 26 -4.002 -29.173 2.683 1.00 0.00 C ATOM 366 NH1 ARG A 26 -4.830 -29.449 1.712 1.00 0.00 N ATOM 367 NH2 ARG A 26 -2.887 -29.842 2.798 1.00 0.00 N ATOM 0 H ARG A 26 -2.070 -25.935 0.306 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.457 -25.287 2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.092 -27.652 1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.802 -27.915 2.941 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.197 -27.206 4.599 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.185 -25.606 3.883 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.489 -26.132 3.832 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.988 -26.590 2.216 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.808 -28.453 4.388 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.702 -28.928 1.622 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.605 -30.186 1.044 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.240 -29.628 3.557 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.663 -30.579 2.129 1.00 0.00 H new ATOM 381 N CYS A 27 1.645 -26.560 2.032 1.00 0.00 N ATOM 382 CA CYS A 27 2.923 -27.060 1.450 1.00 0.00 C ATOM 383 C CYS A 27 3.395 -28.287 2.233 1.00 0.00 C ATOM 384 O CYS A 27 2.694 -28.799 3.083 1.00 0.00 O ATOM 385 CB CYS A 27 3.986 -25.961 1.534 1.00 0.00 C ATOM 386 SG CYS A 27 3.327 -24.433 0.823 1.00 0.00 S ATOM 0 H CYS A 27 1.697 -26.270 3.008 1.00 0.00 H new ATOM 0 HA CYS A 27 2.765 -27.334 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.275 -25.797 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.884 -26.267 0.998 1.00 0.00 H new ATOM 391 N SER A 28 4.578 -28.762 1.954 1.00 0.00 N ATOM 392 CA SER A 28 5.092 -29.956 2.684 1.00 0.00 C ATOM 393 C SER A 28 6.345 -29.573 3.474 1.00 0.00 C ATOM 394 O SER A 28 7.333 -30.280 3.471 1.00 0.00 O ATOM 395 CB SER A 28 5.442 -31.056 1.679 1.00 0.00 C ATOM 396 OG SER A 28 4.740 -32.244 2.013 1.00 0.00 O ATOM 0 H SER A 28 5.210 -28.376 1.253 1.00 0.00 H new ATOM 0 HA SER A 28 4.326 -30.318 3.370 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.180 -30.738 0.670 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.516 -31.241 1.686 1.00 0.00 H new ATOM 0 HG SER A 28 4.963 -32.948 1.368 1.00 0.00 H new ATOM 402 N MET A 29 6.313 -28.459 4.153 1.00 0.00 N ATOM 403 CA MET A 29 7.503 -28.034 4.942 1.00 0.00 C ATOM 404 C MET A 29 8.690 -27.829 3.999 1.00 0.00 C ATOM 405 O MET A 29 9.835 -27.879 4.406 1.00 0.00 O ATOM 406 CB MET A 29 7.847 -29.115 5.969 1.00 0.00 C ATOM 407 CG MET A 29 7.100 -28.837 7.274 1.00 0.00 C ATOM 408 SD MET A 29 5.321 -29.036 7.006 1.00 0.00 S ATOM 409 CE MET A 29 4.849 -29.231 8.742 1.00 0.00 C ATOM 0 H MET A 29 5.515 -27.825 4.195 1.00 0.00 H new ATOM 0 HA MET A 29 7.283 -27.100 5.459 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.574 -30.097 5.584 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.922 -29.131 6.149 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.440 -29.520 8.052 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.315 -27.826 7.620 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.770 -29.370 8.812 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.355 -30.101 9.161 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.137 -28.340 9.300 1.00 0.00 H new ATOM 419 N ILE A 30 8.429 -27.600 2.741 1.00 0.00 N ATOM 420 CA ILE A 30 9.545 -27.392 1.772 1.00 0.00 C ATOM 421 C ILE A 30 9.356 -26.052 1.057 1.00 0.00 C ATOM 422 O ILE A 30 10.307 -25.406 0.668 1.00 0.00 O ATOM 423 CB ILE A 30 9.572 -28.523 0.731 1.00 0.00 C ATOM 424 CG1 ILE A 30 8.391 -29.476 0.941 1.00 0.00 C ATOM 425 CG2 ILE A 30 10.881 -29.303 0.870 1.00 0.00 C ATOM 426 CD1 ILE A 30 8.202 -30.338 -0.309 1.00 0.00 C ATOM 0 H ILE A 30 7.492 -27.548 2.341 1.00 0.00 H new ATOM 0 HA ILE A 30 10.488 -27.393 2.319 1.00 0.00 H new ATOM 0 HB ILE A 30 9.498 -28.087 -0.265 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.572 -30.110 1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.483 -28.908 1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.906 -30.107 0.134 1.00 0.00 H new ATOM 0 HG22 ILE A 30 11.724 -28.632 0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 30 10.947 -29.727 1.872 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.362 -31.016 -0.160 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.002 -29.696 -1.167 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.107 -30.917 -0.492 1.00 0.00 H new ATOM 438 N GLY A 31 8.134 -25.632 0.880 1.00 0.00 N ATOM 439 CA GLY A 31 7.886 -24.335 0.190 1.00 0.00 C ATOM 440 C GLY A 31 8.125 -24.500 -1.312 1.00 0.00 C ATOM 441 O GLY A 31 8.621 -23.610 -1.973 1.00 0.00 O ATOM 0 H GLY A 31 7.297 -26.130 1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.863 -24.004 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.546 -23.566 0.591 1.00 0.00 H new ATOM 445 N THR A 32 7.774 -25.632 -1.858 1.00 0.00 N ATOM 446 CA THR A 32 7.982 -25.852 -3.317 1.00 0.00 C ATOM 447 C THR A 32 6.771 -26.582 -3.901 1.00 0.00 C ATOM 448 O THR A 32 6.265 -26.226 -4.947 1.00 0.00 O ATOM 449 CB THR A 32 9.241 -26.695 -3.531 1.00 0.00 C ATOM 450 OG1 THR A 32 9.592 -27.337 -2.312 1.00 0.00 O ATOM 451 CG2 THR A 32 10.390 -25.795 -3.985 1.00 0.00 C ATOM 0 H THR A 32 7.352 -26.414 -1.357 1.00 0.00 H new ATOM 0 HA THR A 32 8.100 -24.891 -3.817 1.00 0.00 H new ATOM 0 HB THR A 32 9.049 -27.447 -4.296 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.397 -27.879 -2.448 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.286 -26.397 -4.137 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.120 -25.304 -4.920 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.585 -25.041 -3.222 1.00 0.00 H new ATOM 459 N ASN A 33 6.302 -27.600 -3.234 1.00 0.00 N ATOM 460 CA ASN A 33 5.123 -28.351 -3.752 1.00 0.00 C ATOM 461 C ASN A 33 3.893 -28.011 -2.910 1.00 0.00 C ATOM 462 O ASN A 33 3.419 -28.817 -2.133 1.00 0.00 O ATOM 463 CB ASN A 33 5.400 -29.853 -3.671 1.00 0.00 C ATOM 464 CG ASN A 33 6.221 -30.287 -4.887 1.00 0.00 C ATOM 465 OD1 ASN A 33 7.434 -30.205 -4.877 1.00 0.00 O ATOM 466 ND2 ASN A 33 5.607 -30.748 -5.942 1.00 0.00 N ATOM 0 H ASN A 33 6.684 -27.945 -2.353 1.00 0.00 H new ATOM 0 HA ASN A 33 4.940 -28.072 -4.790 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.940 -30.085 -2.753 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.461 -30.405 -3.637 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.145 -31.040 -6.758 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.589 -30.817 -5.950 1.00 0.00 H new ATOM 473 N CYS A 34 3.374 -26.823 -3.056 1.00 0.00 N ATOM 474 CA CYS A 34 2.174 -26.432 -2.263 1.00 0.00 C ATOM 475 C CYS A 34 0.912 -26.737 -3.072 1.00 0.00 C ATOM 476 O CYS A 34 0.664 -26.142 -4.102 1.00 0.00 O ATOM 477 CB CYS A 34 2.234 -24.934 -1.953 1.00 0.00 C ATOM 478 SG CYS A 34 3.803 -24.551 -1.137 1.00 0.00 S ATOM 0 H CYS A 34 3.728 -26.106 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 34 2.153 -26.994 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.140 -24.357 -2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.399 -24.650 -1.312 1.00 0.00 H new ATOM 483 N GLU A 35 0.111 -27.658 -2.613 1.00 0.00 N ATOM 484 CA GLU A 35 -1.134 -28.001 -3.356 1.00 0.00 C ATOM 485 C GLU A 35 -2.257 -27.047 -2.945 1.00 0.00 C ATOM 486 O GLU A 35 -2.570 -26.904 -1.781 1.00 0.00 O ATOM 487 CB GLU A 35 -1.541 -29.437 -3.028 1.00 0.00 C ATOM 488 CG GLU A 35 -0.626 -30.410 -3.773 1.00 0.00 C ATOM 489 CD GLU A 35 -1.153 -31.836 -3.606 1.00 0.00 C ATOM 490 OE1 GLU A 35 -0.972 -32.392 -2.536 1.00 0.00 O ATOM 491 OE2 GLU A 35 -1.732 -32.347 -4.552 1.00 0.00 O ATOM 0 H GLU A 35 0.265 -28.188 -1.755 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.954 -27.907 -4.427 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.474 -29.609 -1.954 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -2.579 -29.606 -3.314 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.583 -30.148 -4.830 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.390 -30.339 -3.386 1.00 0.00 H new ATOM 498 N CYS A 36 -2.867 -26.394 -3.896 1.00 0.00 N ATOM 499 CA CYS A 36 -3.971 -25.450 -3.564 1.00 0.00 C ATOM 500 C CYS A 36 -5.269 -26.237 -3.365 1.00 0.00 C ATOM 501 O CYS A 36 -5.402 -27.354 -3.822 1.00 0.00 O ATOM 502 CB CYS A 36 -4.147 -24.451 -4.709 1.00 0.00 C ATOM 503 SG CYS A 36 -5.656 -23.487 -4.447 1.00 0.00 S ATOM 0 H CYS A 36 -2.648 -26.474 -4.889 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.729 -24.911 -2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.284 -23.787 -4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.202 -24.979 -5.661 1.00 0.00 H new ATOM 508 N THR A 37 -6.224 -25.665 -2.686 1.00 0.00 N ATOM 509 CA THR A 37 -7.510 -26.385 -2.463 1.00 0.00 C ATOM 510 C THR A 37 -8.662 -25.583 -3.076 1.00 0.00 C ATOM 511 O THR A 37 -8.618 -24.369 -3.116 1.00 0.00 O ATOM 512 CB THR A 37 -7.748 -26.551 -0.960 1.00 0.00 C ATOM 513 OG1 THR A 37 -6.665 -25.972 -0.244 1.00 0.00 O ATOM 514 CG2 THR A 37 -7.850 -28.038 -0.620 1.00 0.00 C ATOM 0 H THR A 37 -6.171 -24.732 -2.276 1.00 0.00 H new ATOM 0 HA THR A 37 -7.461 -27.366 -2.935 1.00 0.00 H new ATOM 0 HB THR A 37 -8.676 -26.052 -0.681 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.817 -26.076 0.719 1.00 0.00 H new ATOM 0 HG21 THR A 37 -8.019 -28.156 0.450 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.681 -28.481 -1.170 1.00 0.00 H new ATOM 0 HG23 THR A 37 -6.923 -28.539 -0.898 1.00 0.00 H new ATOM 522 N PRO A 38 -9.663 -26.291 -3.538 1.00 0.00 N ATOM 523 CA PRO A 38 -10.847 -25.668 -4.157 1.00 0.00 C ATOM 524 C PRO A 38 -11.557 -24.760 -3.151 1.00 0.00 C ATOM 525 O PRO A 38 -11.177 -24.676 -1.999 1.00 0.00 O ATOM 526 CB PRO A 38 -11.752 -26.845 -4.549 1.00 0.00 C ATOM 527 CG PRO A 38 -11.033 -28.153 -4.125 1.00 0.00 C ATOM 528 CD PRO A 38 -9.694 -27.764 -3.480 1.00 0.00 C ATOM 0 HA PRO A 38 -10.586 -25.047 -5.014 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.721 -26.764 -4.056 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.940 -26.842 -5.623 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.647 -28.716 -3.422 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.868 -28.796 -4.990 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.631 -28.121 -2.452 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.853 -28.199 -4.020 1.00 0.00 H new ATOM 536 N ARG A 39 -12.585 -24.078 -3.576 1.00 0.00 N ATOM 537 CA ARG A 39 -13.319 -23.176 -2.645 1.00 0.00 C ATOM 538 C ARG A 39 -14.788 -23.102 -3.066 1.00 0.00 C ATOM 539 O ARG A 39 -15.291 -22.053 -3.417 1.00 0.00 O ATOM 540 CB ARG A 39 -12.701 -21.777 -2.697 1.00 0.00 C ATOM 541 CG ARG A 39 -11.961 -21.499 -1.385 1.00 0.00 C ATOM 542 CD ARG A 39 -11.159 -20.203 -1.519 1.00 0.00 C ATOM 543 NE ARG A 39 -10.754 -19.728 -0.164 1.00 0.00 N ATOM 544 CZ ARG A 39 -10.469 -18.469 0.026 1.00 0.00 C ATOM 545 NH1 ARG A 39 -11.362 -17.551 -0.229 1.00 0.00 N ATOM 546 NH2 ARG A 39 -9.291 -18.126 0.472 1.00 0.00 N ATOM 0 H ARG A 39 -12.948 -24.107 -4.529 1.00 0.00 H new ATOM 0 HA ARG A 39 -13.250 -23.564 -1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.012 -21.703 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -13.479 -21.029 -2.854 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.673 -21.416 -0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.295 -22.329 -1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.276 -20.371 -2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.758 -19.442 -2.019 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.700 -20.387 0.613 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.283 -17.818 -0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.139 -16.567 -0.080 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.593 -18.842 0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.069 -17.142 0.620 1.00 0.00 H new ATOM 560 N LEU A 40 -15.480 -24.208 -3.029 1.00 0.00 N ATOM 561 CA LEU A 40 -16.915 -24.208 -3.425 1.00 0.00 C ATOM 562 C LEU A 40 -17.095 -23.364 -4.689 1.00 0.00 C ATOM 563 O LEU A 40 -18.076 -22.665 -4.847 1.00 0.00 O ATOM 564 CB LEU A 40 -17.750 -23.620 -2.287 1.00 0.00 C ATOM 565 CG LEU A 40 -19.235 -23.867 -2.560 1.00 0.00 C ATOM 566 CD1 LEU A 40 -19.540 -25.358 -2.413 1.00 0.00 C ATOM 567 CD2 LEU A 40 -20.077 -23.073 -1.558 1.00 0.00 C ATOM 0 H LEU A 40 -15.111 -25.114 -2.740 1.00 0.00 H new ATOM 0 HA LEU A 40 -17.242 -25.228 -3.626 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.463 -24.075 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.559 -22.551 -2.197 1.00 0.00 H new ATOM 0 HG LEU A 40 -19.476 -23.545 -3.573 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -20.598 -25.534 -2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -18.941 -25.924 -3.126 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -19.299 -25.681 -1.400 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -21.135 -23.249 -1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -19.836 -23.394 -0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -19.861 -22.010 -1.663 1.00 0.00 H new ATOM 579 N ILE A 41 -16.154 -23.425 -5.591 1.00 0.00 N ATOM 580 CA ILE A 41 -16.266 -22.628 -6.847 1.00 0.00 C ATOM 581 C ILE A 41 -16.765 -21.220 -6.517 1.00 0.00 C ATOM 582 O ILE A 41 -17.953 -20.967 -6.471 1.00 0.00 O ATOM 583 CB ILE A 41 -17.252 -23.310 -7.797 1.00 0.00 C ATOM 584 CG1 ILE A 41 -16.790 -24.743 -8.069 1.00 0.00 C ATOM 585 CG2 ILE A 41 -17.308 -22.535 -9.115 1.00 0.00 C ATOM 586 CD1 ILE A 41 -17.957 -25.555 -8.636 1.00 0.00 C ATOM 0 H ILE A 41 -15.311 -23.993 -5.513 1.00 0.00 H new ATOM 0 HA ILE A 41 -15.288 -22.563 -7.324 1.00 0.00 H new ATOM 0 HB ILE A 41 -18.242 -23.327 -7.342 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -15.958 -24.741 -8.773 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -16.427 -25.201 -7.149 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -18.010 -23.020 -9.793 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -17.636 -21.513 -8.923 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -16.318 -22.518 -9.570 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -17.629 -26.576 -8.830 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -18.775 -25.567 -7.916 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -18.299 -25.100 -9.566 1.00 0.00 H new ATOM 598 N MET A 42 -15.868 -20.301 -6.289 1.00 0.00 N ATOM 599 CA MET A 42 -16.291 -18.910 -5.963 1.00 0.00 C ATOM 600 C MET A 42 -15.538 -17.925 -6.859 1.00 0.00 C ATOM 601 O MET A 42 -14.323 -17.881 -6.866 1.00 0.00 O ATOM 602 CB MET A 42 -15.975 -18.611 -4.496 1.00 0.00 C ATOM 603 CG MET A 42 -17.266 -18.659 -3.677 1.00 0.00 C ATOM 604 SD MET A 42 -17.031 -17.749 -2.130 1.00 0.00 S ATOM 605 CE MET A 42 -17.265 -16.087 -2.808 1.00 0.00 C ATOM 0 H MET A 42 -14.860 -20.453 -6.314 1.00 0.00 H new ATOM 0 HA MET A 42 -17.363 -18.807 -6.131 1.00 0.00 H new ATOM 0 HB2 MET A 42 -15.260 -19.338 -4.111 1.00 0.00 H new ATOM 0 HB3 MET A 42 -15.511 -17.629 -4.406 1.00 0.00 H new ATOM 0 HG2 MET A 42 -18.087 -18.224 -4.246 1.00 0.00 H new ATOM 0 HG3 MET A 42 -17.537 -19.693 -3.466 1.00 0.00 H new ATOM 0 HE1 MET A 42 -16.472 -15.432 -2.447 1.00 0.00 H new ATOM 0 HE2 MET A 42 -17.233 -16.130 -3.897 1.00 0.00 H new ATOM 0 HE3 MET A 42 -18.231 -15.697 -2.489 1.00 0.00 H new ATOM 615 N GLU A 43 -16.248 -17.133 -7.614 1.00 0.00 N ATOM 616 CA GLU A 43 -15.570 -16.151 -8.507 1.00 0.00 C ATOM 617 C GLU A 43 -14.441 -15.461 -7.742 1.00 0.00 C ATOM 618 O GLU A 43 -13.277 -15.632 -8.042 1.00 0.00 O ATOM 619 CB GLU A 43 -16.582 -15.105 -8.978 1.00 0.00 C ATOM 620 CG GLU A 43 -17.659 -15.785 -9.827 1.00 0.00 C ATOM 621 CD GLU A 43 -17.165 -15.915 -11.269 1.00 0.00 C ATOM 622 OE1 GLU A 43 -17.212 -14.926 -11.982 1.00 0.00 O ATOM 623 OE2 GLU A 43 -16.747 -17.001 -11.636 1.00 0.00 O ATOM 0 H GLU A 43 -17.267 -17.123 -7.651 1.00 0.00 H new ATOM 0 HA GLU A 43 -15.158 -16.671 -9.372 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -17.038 -14.612 -8.120 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -16.079 -14.332 -9.560 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -17.890 -16.770 -9.420 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -18.581 -15.204 -9.798 1.00 0.00 H new ATOM 630 N GLY A 44 -14.780 -14.683 -6.756 1.00 0.00 N ATOM 631 CA GLY A 44 -13.732 -13.977 -5.966 1.00 0.00 C ATOM 632 C GLY A 44 -13.604 -12.536 -6.462 1.00 0.00 C ATOM 633 O GLY A 44 -12.573 -12.130 -6.961 1.00 0.00 O ATOM 0 H GLY A 44 -15.740 -14.504 -6.461 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -13.991 -13.987 -4.907 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -12.777 -14.493 -6.065 1.00 0.00 H new ATOM 637 N LEU A 45 -14.644 -11.758 -6.331 1.00 0.00 N ATOM 638 CA LEU A 45 -14.579 -10.344 -6.795 1.00 0.00 C ATOM 639 C LEU A 45 -15.867 -9.618 -6.398 1.00 0.00 C ATOM 640 O LEU A 45 -15.845 -8.471 -5.997 1.00 0.00 O ATOM 641 CB LEU A 45 -14.426 -10.315 -8.317 1.00 0.00 C ATOM 642 CG LEU A 45 -14.038 -8.905 -8.765 1.00 0.00 C ATOM 643 CD1 LEU A 45 -12.563 -8.885 -9.171 1.00 0.00 C ATOM 644 CD2 LEU A 45 -14.901 -8.495 -9.961 1.00 0.00 C ATOM 0 H LEU A 45 -15.535 -12.041 -5.923 1.00 0.00 H new ATOM 0 HA LEU A 45 -13.725 -9.848 -6.334 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -13.665 -11.030 -8.630 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -15.360 -10.615 -8.793 1.00 0.00 H new ATOM 0 HG LEU A 45 -14.198 -8.207 -7.944 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.287 -7.880 -9.490 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.947 -9.177 -8.320 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.402 -9.583 -9.992 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -14.625 -7.490 -10.281 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -14.741 -9.194 -10.782 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -15.952 -8.508 -9.673 1.00 0.00 H new ATOM 656 N SER A 46 -16.988 -10.276 -6.506 1.00 0.00 N ATOM 657 CA SER A 46 -18.275 -9.623 -6.135 1.00 0.00 C ATOM 658 C SER A 46 -18.442 -9.651 -4.615 1.00 0.00 C ATOM 659 O SER A 46 -19.070 -8.788 -4.034 1.00 0.00 O ATOM 660 CB SER A 46 -19.436 -10.374 -6.789 1.00 0.00 C ATOM 661 OG SER A 46 -20.057 -9.538 -7.755 1.00 0.00 O ATOM 0 H SER A 46 -17.069 -11.238 -6.835 1.00 0.00 H new ATOM 0 HA SER A 46 -18.270 -8.589 -6.481 1.00 0.00 H new ATOM 0 HB2 SER A 46 -19.072 -11.286 -7.262 1.00 0.00 H new ATOM 0 HB3 SER A 46 -20.161 -10.674 -6.032 1.00 0.00 H new ATOM 0 HG SER A 46 -20.800 -10.020 -8.175 1.00 0.00 H new ATOM 667 N PHE A 47 -17.885 -10.636 -3.964 1.00 0.00 N ATOM 668 CA PHE A 47 -18.011 -10.717 -2.483 1.00 0.00 C ATOM 669 C PHE A 47 -17.618 -9.375 -1.863 1.00 0.00 C ATOM 670 O PHE A 47 -16.457 -9.023 -1.806 1.00 0.00 O ATOM 671 CB PHE A 47 -17.088 -11.815 -1.952 1.00 0.00 C ATOM 672 CG PHE A 47 -17.506 -12.190 -0.529 1.00 0.00 C ATOM 673 CD1 PHE A 47 -18.508 -13.119 -0.314 1.00 0.00 C ATOM 674 CD2 PHE A 47 -16.888 -11.604 0.561 1.00 0.00 C ATOM 675 CE1 PHE A 47 -18.885 -13.457 0.970 1.00 0.00 C ATOM 676 CE2 PHE A 47 -17.266 -11.942 1.844 1.00 0.00 C ATOM 677 CZ PHE A 47 -18.264 -12.869 2.048 1.00 0.00 C ATOM 0 H PHE A 47 -17.348 -11.388 -4.395 1.00 0.00 H new ATOM 0 HA PHE A 47 -19.042 -10.950 -2.218 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -17.137 -12.691 -2.599 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -16.054 -11.471 -1.960 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -18.999 -13.583 -1.157 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -16.104 -10.877 0.407 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -19.668 -14.184 1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -16.779 -11.479 2.689 1.00 0.00 H new ATOM 0 HZ PHE A 47 -18.559 -13.134 3.053 1.00 0.00 H new ATOM 687 N ALA A 48 -18.577 -8.621 -1.397 1.00 0.00 N ATOM 688 CA ALA A 48 -18.256 -7.302 -0.782 1.00 0.00 C ATOM 689 C ALA A 48 -17.410 -7.518 0.475 1.00 0.00 C ATOM 690 O ALA A 48 -17.989 -7.794 1.513 1.00 0.00 O ATOM 691 CB ALA A 48 -19.554 -6.584 -0.407 1.00 0.00 C ATOM 692 OXT ALA A 48 -16.200 -7.403 0.378 1.00 0.00 O ATOM 0 H ALA A 48 -19.568 -8.862 -1.416 1.00 0.00 H new ATOM 0 HA ALA A 48 -17.699 -6.695 -1.495 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -19.319 -5.619 0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -20.156 -6.430 -1.302 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -20.112 -7.191 0.306 1.00 0.00 H new TER 698 ALA A 48