USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 448 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 8 LYS NZ :NH3+ -123:sc= 0.0155 (180deg=0) USER MOD Set 1.2: A 31 ASN : amide:sc= 0.0131 X(o=0.029,f=0.3) USER MOD Set 2.1: A 26 CYS SG : rot -38:sc= -57.6! USER MOD Set 2.2: A 29 CYS SG : rot 173:sc= -61.9! USER MOD Set 2.3: A 33 TYR OH : rot -56:sc= -8.45! USER MOD Set 2.4: A 53 CYS SG : rot -136:sc= -50.3! USER MOD Set 2.5: A 56 CYS SG : rot -114:sc= -48.8! USER MOD Set 3.1: A 11 CYS SG : rot 145:sc= -45.9! USER MOD Set 3.2: A 13 CYS SG : rot -71:sc= -38.2! USER MOD Set 3.3: A 15 THR OG1 : rot 180:sc= -0.846 USER MOD Set 3.4: A 23 TYR OH : rot 175:sc= -1.16 USER MOD Set 3.5: A 34 HIS : no HE2:sc= -21.1! C(o=-1.5e+02!,f=-2.2e+02!) USER MOD Set 3.6: A 37 CYS SG : rot 120:sc= -47.5! USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.131 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 152:sc=-0.00267 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.00158) USER MOD Single : A 30 GLN : amide:sc= -4.91! C(o=-4.9!,f=-4.7!) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.888 F(o=-4.1!,f=-0.89) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -38:sc= -2.35! USER MOD Single : A 55 GLN : amide:sc= -0.275 X(o=-0.28,f=-0.39) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 58 SER OG : rot 72:sc= -0.176 USER MOD Single : A 59 THR OG1 : rot 93:sc= 0.149! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.566 21.282 3.797 1.00 0.00 N ATOM 2 CA GLY A 1 4.712 21.780 2.981 1.00 0.00 C ATOM 3 C GLY A 1 5.987 21.057 3.401 1.00 0.00 C ATOM 4 O GLY A 1 5.941 20.052 4.110 1.00 0.00 O ATOM 0 H1 GLY A 1 2.832 20.899 3.167 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.896 20.534 4.439 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.170 22.066 4.354 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.518 21.612 1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.829 22.855 3.117 1.00 0.00 H new ATOM 10 N PRO A 2 7.118 21.553 2.976 1.00 0.00 N ATOM 11 CA PRO A 2 8.443 20.948 3.309 1.00 0.00 C ATOM 12 C PRO A 2 8.633 20.777 4.815 1.00 0.00 C ATOM 13 O PRO A 2 9.357 19.888 5.263 1.00 0.00 O ATOM 14 CB PRO A 2 9.457 21.945 2.732 1.00 0.00 C ATOM 15 CG PRO A 2 8.716 22.696 1.675 1.00 0.00 C ATOM 16 CD PRO A 2 7.258 22.744 2.125 1.00 0.00 C ATOM 0 HA PRO A 2 8.551 19.945 2.897 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.830 22.618 3.504 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.322 21.429 2.315 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.120 23.702 1.557 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.808 22.200 0.709 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.039 23.658 2.676 1.00 0.00 H new ATOM 0 HD3 PRO A 2 6.575 22.712 1.276 1.00 0.00 H new ATOM 24 N LEU A 3 7.976 21.634 5.592 1.00 0.00 N ATOM 25 CA LEU A 3 8.074 21.568 7.047 1.00 0.00 C ATOM 26 C LEU A 3 6.855 20.858 7.628 1.00 0.00 C ATOM 27 O LEU A 3 5.737 21.031 7.145 1.00 0.00 O ATOM 28 CB LEU A 3 8.166 22.981 7.630 1.00 0.00 C ATOM 29 CG LEU A 3 9.306 23.748 6.952 1.00 0.00 C ATOM 30 CD1 LEU A 3 9.443 25.128 7.598 1.00 0.00 C ATOM 31 CD2 LEU A 3 10.623 22.978 7.116 1.00 0.00 C ATOM 0 H LEU A 3 7.373 22.378 5.241 1.00 0.00 H new ATOM 0 HA LEU A 3 8.972 21.008 7.309 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.223 23.507 7.483 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.338 22.930 8.705 1.00 0.00 H new ATOM 0 HG LEU A 3 9.083 23.858 5.891 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.254 25.676 7.117 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.511 25.680 7.478 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.662 25.013 8.659 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.429 23.529 6.632 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.848 22.863 8.176 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.529 21.994 6.657 1.00 0.00 H new ATOM 43 N GLY A 4 7.080 20.055 8.663 1.00 50.00 N ATOM 44 CA GLY A 4 5.989 19.323 9.297 1.00 50.00 C ATOM 45 C GLY A 4 5.594 18.113 8.457 1.00 50.00 C ATOM 46 O GLY A 4 4.422 17.743 8.395 1.00 50.00 O ATOM 0 H GLY A 4 7.998 19.895 9.077 1.00 50.00 H new ATOM 0 HA2 GLY A 4 6.292 18.998 10.292 1.00 50.00 H new ATOM 0 HA3 GLY A 4 5.129 19.980 9.425 1.00 50.00 H new ATOM 50 N SER A 5 6.583 17.506 7.808 1.00 50.00 N ATOM 51 CA SER A 5 6.332 16.342 6.968 1.00 50.00 C ATOM 52 C SER A 5 5.640 15.240 7.766 1.00 50.00 C ATOM 53 O SER A 5 4.815 14.504 7.228 1.00 50.00 O ATOM 54 CB SER A 5 7.652 15.813 6.403 1.00 50.00 C ATOM 55 OG SER A 5 7.381 14.779 5.467 1.00 50.00 O ATOM 0 H SER A 5 7.559 17.799 7.848 1.00 50.00 H new ATOM 0 HA SER A 5 5.679 16.644 6.149 1.00 50.00 H new ATOM 0 HB2 SER A 5 8.204 16.620 5.921 1.00 50.00 H new ATOM 0 HB3 SER A 5 8.280 15.434 7.209 1.00 50.00 H new ATOM 0 HG SER A 5 8.224 14.439 5.102 1.00 50.00 H new ATOM 61 N ASP A 6 5.987 15.140 9.052 1.00 50.00 N ATOM 62 CA ASP A 6 5.405 14.128 9.938 1.00 50.00 C ATOM 63 C ASP A 6 4.853 12.942 9.147 1.00 50.00 C ATOM 64 O ASP A 6 5.475 12.483 8.188 1.00 50.00 O ATOM 65 CB ASP A 6 4.288 14.753 10.781 1.00 50.00 C ATOM 66 CG ASP A 6 3.141 15.216 9.888 1.00 50.00 C ATOM 67 OD1 ASP A 6 3.094 14.792 8.746 1.00 50.00 O ATOM 68 OD2 ASP A 6 2.324 15.989 10.361 1.00 50.00 O ATOM 0 H ASP A 6 6.669 15.749 9.504 1.00 50.00 H new ATOM 0 HA ASP A 6 6.196 13.760 10.591 1.00 50.00 H new ATOM 0 HB2 ASP A 6 3.922 14.026 11.506 1.00 50.00 H new ATOM 0 HB3 ASP A 6 4.680 15.598 11.347 1.00 50.00 H new ATOM 73 N THR A 7 3.684 12.453 9.554 1.00 50.00 N ATOM 74 CA THR A 7 3.054 11.322 8.875 1.00 50.00 C ATOM 75 C THR A 7 1.647 11.689 8.419 1.00 50.00 C ATOM 76 O THR A 7 1.069 12.674 8.878 1.00 50.00 O ATOM 77 CB THR A 7 2.984 10.114 9.813 1.00 50.00 C ATOM 78 OG1 THR A 7 1.986 10.340 10.799 1.00 50.00 O ATOM 79 CG2 THR A 7 4.338 9.912 10.492 1.00 50.00 C ATOM 0 H THR A 7 3.156 12.819 10.346 1.00 50.00 H new ATOM 0 HA THR A 7 3.657 11.069 8.003 1.00 50.00 H new ATOM 0 HB THR A 7 2.733 9.222 9.239 1.00 50.00 H new ATOM 0 HG1 THR A 7 1.938 9.567 11.399 1.00 50.00 H new ATOM 0 HG21 THR A 7 4.286 9.052 11.159 1.00 50.00 H new ATOM 0 HG22 THR A 7 5.102 9.738 9.735 1.00 50.00 H new ATOM 0 HG23 THR A 7 4.593 10.802 11.067 1.00 50.00 H new ATOM 87 N LYS A 8 1.101 10.886 7.512 1.00 25.00 N ATOM 88 CA LYS A 8 -0.243 11.124 6.995 1.00 25.00 C ATOM 89 C LYS A 8 -1.021 9.810 6.936 1.00 25.00 C ATOM 90 O LYS A 8 -0.546 8.776 7.404 1.00 25.00 O ATOM 91 CB LYS A 8 -0.176 11.809 5.613 1.00 50.00 C ATOM 92 CG LYS A 8 -0.161 10.785 4.471 1.00 50.00 C ATOM 93 CD LYS A 8 1.075 9.893 4.575 1.00 50.00 C ATOM 94 CE LYS A 8 1.060 8.887 3.423 1.00 50.00 C ATOM 95 NZ LYS A 8 2.457 8.486 3.092 1.00 50.00 N ATOM 0 H LYS A 8 1.566 10.067 7.120 1.00 25.00 H new ATOM 0 HA LYS A 8 -0.772 11.798 7.669 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -1.032 12.473 5.495 1.00 50.00 H new ATOM 0 HB3 LYS A 8 0.719 12.429 5.557 1.00 50.00 H new ATOM 0 HG2 LYS A 8 -1.063 10.174 4.509 1.00 50.00 H new ATOM 0 HG3 LYS A 8 -0.166 11.301 3.511 1.00 50.00 H new ATOM 0 HD2 LYS A 8 1.981 10.498 4.535 1.00 50.00 H new ATOM 0 HD3 LYS A 8 1.083 9.370 5.531 1.00 50.00 H new ATOM 0 HE2 LYS A 8 0.475 8.010 3.700 1.00 50.00 H new ATOM 0 HE3 LYS A 8 0.580 9.327 2.549 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 2.648 8.689 2.090 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 3.122 9.021 3.687 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 2.577 7.468 3.268 1.00 50.00 H new ATOM 109 N LEU A 9 -2.222 9.864 6.378 1.00 16.66 N ATOM 110 CA LEU A 9 -3.068 8.678 6.286 1.00 16.66 C ATOM 111 C LEU A 9 -2.366 7.561 5.518 1.00 16.66 C ATOM 112 O LEU A 9 -1.187 7.665 5.189 1.00 16.66 O ATOM 113 CB LEU A 9 -4.381 9.030 5.588 1.00 25.00 C ATOM 114 CG LEU A 9 -4.091 9.827 4.309 1.00 25.00 C ATOM 115 CD1 LEU A 9 -3.586 8.889 3.203 1.00 50.00 C ATOM 116 CD2 LEU A 9 -5.373 10.510 3.844 1.00 50.00 C ATOM 0 H LEU A 9 -2.633 10.710 5.984 1.00 16.66 H new ATOM 0 HA LEU A 9 -3.271 8.327 7.298 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -4.929 8.120 5.344 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.014 9.614 6.256 1.00 25.00 H new ATOM 0 HG LEU A 9 -3.325 10.573 4.519 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -3.384 9.466 2.301 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -2.670 8.398 3.532 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -4.345 8.136 2.990 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -5.174 11.078 2.935 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.134 9.756 3.641 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -5.729 11.184 4.623 1.00 50.00 H new ATOM 128 N TYR A 10 -3.095 6.477 5.272 1.00 25.00 N ATOM 129 CA TYR A 10 -2.559 5.322 4.589 1.00 25.00 C ATOM 130 C TYR A 10 -2.384 5.602 3.088 1.00 25.00 C ATOM 131 O TYR A 10 -1.436 6.268 2.672 1.00 25.00 O ATOM 132 CB TYR A 10 -3.545 4.171 4.848 1.00 25.00 C ATOM 133 CG TYR A 10 -3.920 4.196 6.320 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.758 5.203 6.823 1.00 25.00 C ATOM 135 CD2 TYR A 10 -3.401 3.233 7.192 1.00 25.00 C ATOM 136 CE1 TYR A 10 -5.074 5.237 8.186 1.00 25.00 C ATOM 137 CE2 TYR A 10 -3.711 3.270 8.552 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.548 4.272 9.052 1.00 25.00 C ATOM 139 OH TYR A 10 -4.855 4.309 10.397 1.00 25.00 O ATOM 0 H TYR A 10 -4.074 6.382 5.544 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.567 5.065 4.960 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -4.433 4.283 4.227 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -3.092 3.215 4.586 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -5.160 5.953 6.157 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -2.756 2.456 6.810 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.725 6.009 8.570 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -3.304 2.524 9.219 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.408 3.567 10.855 1.00 25.00 H new ATOM 149 N CYS A 11 -3.299 5.071 2.297 1.00 16.66 N ATOM 150 CA CYS A 11 -3.284 5.220 0.846 1.00 16.66 C ATOM 151 C CYS A 11 -2.830 6.597 0.390 1.00 16.66 C ATOM 152 O CYS A 11 -3.437 7.619 0.709 1.00 16.66 O ATOM 153 CB CYS A 11 -4.694 4.934 0.329 1.00 16.66 C ATOM 154 SG CYS A 11 -4.876 5.342 -1.455 1.00 16.66 S ATOM 0 H CYS A 11 -4.083 4.518 2.644 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.559 4.515 0.438 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.930 3.881 0.485 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.415 5.511 0.907 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.688 4.494 -2.013 1.00 16.66 H new ATOM 159 N ILE A 12 -1.755 6.583 -0.393 1.00 16.66 N ATOM 160 CA ILE A 12 -1.183 7.793 -0.956 1.00 16.66 C ATOM 161 C ILE A 12 -2.236 8.483 -1.810 1.00 16.66 C ATOM 162 O ILE A 12 -2.054 9.607 -2.279 1.00 16.66 O ATOM 163 CB ILE A 12 0.028 7.403 -1.817 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.462 6.786 -3.139 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.871 6.364 -1.066 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.727 6.263 -3.948 1.00 50.00 C ATOM 0 H ILE A 12 -1.259 5.730 -0.653 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.863 8.474 -0.167 1.00 16.66 H new ATOM 0 HB ILE A 12 0.628 8.290 -2.022 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.158 5.973 -2.934 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.006 7.532 -3.718 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.731 6.085 -1.674 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.216 6.788 -0.123 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.266 5.480 -0.867 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.369 5.829 -4.881 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.407 7.086 -4.168 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.253 5.502 -3.372 1.00 50.00 H new ATOM 178 N CYS A 13 -3.334 7.770 -2.005 1.00 16.66 N ATOM 179 CA CYS A 13 -4.444 8.258 -2.803 1.00 16.66 C ATOM 180 C CYS A 13 -5.273 9.255 -2.011 1.00 16.66 C ATOM 181 O CYS A 13 -6.352 9.659 -2.444 1.00 16.66 O ATOM 182 CB CYS A 13 -5.334 7.083 -3.234 1.00 16.66 C ATOM 183 SG CYS A 13 -4.966 5.592 -2.219 1.00 16.66 S ATOM 0 H CYS A 13 -3.479 6.839 -1.615 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.041 8.755 -3.686 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.384 7.355 -3.125 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.170 6.862 -4.289 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.801 5.119 -2.549 1.00 16.66 H new ATOM 188 N LYS A 14 -4.770 9.643 -0.848 1.00 16.66 N ATOM 189 CA LYS A 14 -5.483 10.589 -0.007 1.00 16.66 C ATOM 190 C LYS A 14 -6.820 9.986 0.449 1.00 16.66 C ATOM 191 O LYS A 14 -7.892 10.383 -0.002 1.00 16.66 O ATOM 192 CB LYS A 14 -5.669 11.919 -0.775 1.00 25.00 C ATOM 193 CG LYS A 14 -6.968 12.625 -0.369 1.00 25.00 C ATOM 194 CD LYS A 14 -6.832 14.136 -0.596 1.00 25.00 C ATOM 195 CE LYS A 14 -5.855 14.739 0.423 1.00 25.00 C ATOM 196 NZ LYS A 14 -6.299 16.117 0.777 1.00 25.00 N ATOM 0 H LYS A 14 -3.880 9.320 -0.469 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.905 10.802 0.893 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -4.821 12.575 -0.580 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.680 11.723 -1.847 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -7.802 12.234 -0.952 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -7.189 12.424 0.679 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -6.478 14.329 -1.609 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -7.807 14.614 -0.503 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -5.815 14.117 1.317 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -4.848 14.765 0.007 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -5.639 16.528 1.467 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -6.316 16.707 -0.079 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -7.253 16.079 1.190 1.00 25.00 H new ATOM 210 N THR A 15 -6.741 9.008 1.351 1.00 25.00 N ATOM 211 CA THR A 15 -7.945 8.361 1.864 1.00 25.00 C ATOM 212 C THR A 15 -7.625 7.530 3.119 1.00 25.00 C ATOM 213 O THR A 15 -6.766 6.649 3.074 1.00 25.00 O ATOM 214 CB THR A 15 -8.546 7.455 0.780 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.838 7.649 -0.436 1.00 50.00 O ATOM 216 CG2 THR A 15 -10.022 7.803 0.567 1.00 50.00 C ATOM 0 H THR A 15 -5.867 8.651 1.737 1.00 25.00 H new ATOM 0 HA THR A 15 -8.665 9.133 2.136 1.00 25.00 H new ATOM 0 HB THR A 15 -8.465 6.415 1.095 1.00 50.00 H new ATOM 0 HG1 THR A 15 -8.217 7.071 -1.131 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.441 7.156 -0.204 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.568 7.658 1.499 1.00 50.00 H new ATOM 0 HG23 THR A 15 -10.109 8.843 0.254 1.00 50.00 H new ATOM 224 N PRO A 16 -8.301 7.772 4.222 1.00 50.00 N ATOM 225 CA PRO A 16 -8.074 7.000 5.485 1.00 50.00 C ATOM 226 C PRO A 16 -8.232 5.493 5.275 1.00 50.00 C ATOM 227 O PRO A 16 -8.936 5.057 4.363 1.00 50.00 O ATOM 228 CB PRO A 16 -9.151 7.524 6.446 1.00 50.00 C ATOM 229 CG PRO A 16 -9.563 8.854 5.905 1.00 50.00 C ATOM 230 CD PRO A 16 -9.340 8.802 4.394 1.00 50.00 C ATOM 0 HA PRO A 16 -7.060 7.136 5.861 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.999 6.841 6.494 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.760 7.618 7.459 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.609 9.058 6.135 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -8.975 9.654 6.356 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -10.255 8.538 3.864 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.014 9.767 4.005 1.00 50.00 H new ATOM 238 N TYR A 17 -7.580 4.700 6.125 1.00 25.00 N ATOM 239 CA TYR A 17 -7.669 3.248 6.014 1.00 25.00 C ATOM 240 C TYR A 17 -9.116 2.809 6.087 1.00 25.00 C ATOM 241 O TYR A 17 -9.926 3.406 6.798 1.00 25.00 O ATOM 242 CB TYR A 17 -6.912 2.573 7.153 1.00 25.00 C ATOM 243 CG TYR A 17 -6.686 1.114 6.834 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.711 0.183 7.025 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.439 0.691 6.361 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.485 -1.171 6.747 1.00 25.00 C ATOM 247 CE2 TYR A 17 -5.214 -0.658 6.081 1.00 50.00 C ATOM 248 CZ TYR A 17 -6.238 -1.591 6.277 1.00 50.00 C ATOM 249 OH TYR A 17 -6.016 -2.927 6.007 1.00 50.00 O ATOM 0 H TYR A 17 -6.992 5.035 6.888 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.232 2.960 5.058 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.955 3.071 7.310 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.476 2.667 8.081 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.676 0.507 7.386 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.648 1.411 6.212 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.276 -1.891 6.896 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.251 -0.981 5.714 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.332 -3.011 5.310 1.00 50.00 H new ATOM 259 N ASP A 18 -9.433 1.756 5.359 1.00 25.00 N ATOM 260 CA ASP A 18 -10.783 1.230 5.350 1.00 25.00 C ATOM 261 C ASP A 18 -10.753 -0.291 5.331 1.00 25.00 C ATOM 262 O ASP A 18 -10.304 -0.898 4.359 1.00 25.00 O ATOM 263 CB ASP A 18 -11.522 1.752 4.124 1.00 50.00 C ATOM 264 CG ASP A 18 -11.902 3.217 4.318 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.798 3.694 5.437 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.296 3.841 3.347 1.00 50.00 O ATOM 0 H ASP A 18 -8.775 1.249 4.767 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.301 1.557 6.251 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.893 1.646 3.240 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.418 1.157 3.951 1.00 50.00 H new ATOM 271 N GLU A 19 -11.241 -0.905 6.401 1.00 25.00 N ATOM 272 CA GLU A 19 -11.265 -2.356 6.471 1.00 25.00 C ATOM 273 C GLU A 19 -12.077 -2.893 5.304 1.00 25.00 C ATOM 274 O GLU A 19 -12.055 -4.086 5.004 1.00 25.00 O ATOM 275 CB GLU A 19 -11.872 -2.815 7.795 1.00 50.00 C ATOM 276 CG GLU A 19 -10.997 -2.333 8.954 1.00 50.00 C ATOM 277 CD GLU A 19 -11.561 -2.838 10.278 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.659 -3.369 10.266 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.887 -2.686 11.283 1.00 50.00 O ATOM 0 H GLU A 19 -11.620 -0.428 7.219 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.246 -2.740 6.414 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.882 -2.420 7.900 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.951 -3.902 7.813 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.976 -2.692 8.824 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.954 -1.244 8.959 1.00 50.00 H new ATOM 286 N SER A 20 -12.762 -1.980 4.624 1.00 50.00 N ATOM 287 CA SER A 20 -13.547 -2.339 3.454 1.00 50.00 C ATOM 288 C SER A 20 -12.590 -2.460 2.288 1.00 50.00 C ATOM 289 O SER A 20 -12.831 -3.177 1.317 1.00 50.00 O ATOM 290 CB SER A 20 -14.599 -1.267 3.166 1.00 50.00 C ATOM 291 OG SER A 20 -15.401 -1.074 4.325 1.00 50.00 O ATOM 0 H SER A 20 -12.788 -0.989 4.864 1.00 50.00 H new ATOM 0 HA SER A 20 -14.072 -3.280 3.621 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.115 -0.332 2.885 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.222 -1.569 2.324 1.00 50.00 H new ATOM 0 HG SER A 20 -16.076 -0.386 4.145 1.00 50.00 H new ATOM 297 N LYS A 21 -11.480 -1.751 2.437 1.00 16.66 N ATOM 298 CA LYS A 21 -10.416 -1.746 1.460 1.00 16.66 C ATOM 299 C LYS A 21 -9.260 -2.526 2.029 1.00 16.66 C ATOM 300 O LYS A 21 -9.121 -2.638 3.248 1.00 16.66 O ATOM 301 CB LYS A 21 -10.003 -0.312 1.166 1.00 16.66 C ATOM 302 CG LYS A 21 -9.738 -0.177 -0.329 1.00 16.66 C ATOM 303 CD LYS A 21 -11.068 -0.093 -1.088 1.00 25.00 C ATOM 304 CE LYS A 21 -10.796 0.143 -2.576 1.00 50.00 C ATOM 305 NZ LYS A 21 -10.521 1.590 -2.809 1.00 50.00 N ATOM 0 H LYS A 21 -11.297 -1.160 3.248 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.744 -2.203 0.526 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.788 0.378 1.474 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.109 -0.052 1.733 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.142 0.715 -0.523 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.160 -1.030 -0.683 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.634 -1.015 -0.953 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.677 0.717 -0.686 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -9.945 -0.456 -2.900 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -11.654 -0.175 -3.168 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -10.936 1.880 -3.717 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -10.941 2.151 -2.041 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.493 1.749 -2.831 1.00 50.00 H new ATOM 319 N PHE A 22 -8.447 -3.089 1.164 1.00 16.66 N ATOM 320 CA PHE A 22 -7.326 -3.871 1.627 1.00 16.66 C ATOM 321 C PHE A 22 -6.030 -3.171 1.347 1.00 16.66 C ATOM 322 O PHE A 22 -5.939 -2.338 0.451 1.00 16.66 O ATOM 323 CB PHE A 22 -7.325 -5.207 0.972 1.00 16.66 C ATOM 324 CG PHE A 22 -7.168 -4.983 -0.488 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.275 -4.630 -1.251 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.909 -5.080 -1.066 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.128 -4.377 -2.607 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.749 -4.820 -2.420 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.862 -4.466 -3.201 1.00 16.66 C ATOM 0 H PHE A 22 -8.539 -3.021 0.150 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.426 -3.997 2.705 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.512 -5.823 1.356 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.253 -5.738 1.182 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.248 -4.553 -0.789 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.057 -5.357 -0.463 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -8.988 -4.112 -3.204 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.771 -4.890 -2.872 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.742 -4.263 -4.255 1.00 16.66 H new ATOM 339 N TYR A 23 -5.045 -3.482 2.161 1.00 16.66 N ATOM 340 CA TYR A 23 -3.761 -2.836 2.046 1.00 16.66 C ATOM 341 C TYR A 23 -2.593 -3.778 1.924 1.00 16.66 C ATOM 342 O TYR A 23 -2.640 -4.964 2.249 1.00 16.66 O ATOM 343 CB TYR A 23 -3.558 -1.953 3.265 1.00 16.66 C ATOM 344 CG TYR A 23 -4.687 -0.965 3.266 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.985 -1.392 3.545 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.441 0.365 2.954 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.035 -0.483 3.516 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.484 1.280 2.924 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.790 0.860 3.206 1.00 50.00 C ATOM 350 OH TYR A 23 -7.830 1.766 3.183 1.00 50.00 O ATOM 0 H TYR A 23 -5.110 -4.176 2.906 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.783 -2.265 1.117 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.561 -2.547 4.179 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.596 -1.443 3.219 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.174 -2.428 3.783 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.434 0.689 2.734 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.040 -0.812 3.733 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.289 2.315 2.683 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.476 2.667 3.030 1.00 50.00 H new ATOM 360 N ILE A 24 -1.532 -3.150 1.492 1.00 16.66 N ATOM 361 CA ILE A 24 -0.231 -3.763 1.324 1.00 16.66 C ATOM 362 C ILE A 24 0.744 -2.801 1.968 1.00 16.66 C ATOM 363 O ILE A 24 0.811 -1.632 1.587 1.00 16.66 O ATOM 364 CB ILE A 24 0.122 -3.984 -0.159 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.028 -2.668 -0.955 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.821 -5.024 -0.773 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.255 -1.902 -0.621 1.00 16.66 C ATOM 0 H ILE A 24 -1.545 -2.162 1.237 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.204 -4.753 1.779 1.00 16.66 H new ATOM 0 HB ILE A 24 1.149 -4.346 -0.211 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.894 -2.044 -0.733 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.057 -2.884 -2.023 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.564 -5.174 -1.822 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.721 -5.968 -0.236 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.850 -4.671 -0.698 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.289 -0.979 -1.200 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.121 -2.517 -0.867 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.270 -1.664 0.443 1.00 16.66 H new ATOM 379 N GLY A 25 1.425 -3.253 2.998 1.00 16.66 N ATOM 380 CA GLY A 25 2.300 -2.363 3.733 1.00 16.66 C ATOM 381 C GLY A 25 3.680 -2.172 3.127 1.00 16.66 C ATOM 382 O GLY A 25 4.385 -3.126 2.800 1.00 16.66 O ATOM 0 H GLY A 25 1.393 -4.213 3.342 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.818 -1.389 3.814 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.415 -2.747 4.747 1.00 16.66 H new ATOM 386 N CYS A 26 4.064 -0.903 3.061 1.00 16.66 N ATOM 387 CA CYS A 26 5.366 -0.497 2.591 1.00 16.66 C ATOM 388 C CYS A 26 6.403 -1.361 3.296 1.00 16.66 C ATOM 389 O CYS A 26 6.633 -1.202 4.495 1.00 16.66 O ATOM 390 CB CYS A 26 5.537 0.975 3.006 1.00 16.66 C ATOM 391 SG CYS A 26 6.528 1.945 1.794 1.00 16.66 S ATOM 0 H CYS A 26 3.467 -0.124 3.338 1.00 16.66 H new ATOM 0 HA CYS A 26 5.479 -0.607 1.512 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.554 1.434 3.115 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.020 1.019 3.982 1.00 16.66 H new ATOM 0 HG CYS A 26 7.500 1.210 1.341 1.00 16.66 H new ATOM 396 N ASP A 27 7.007 -2.291 2.574 1.00 16.66 N ATOM 397 CA ASP A 27 7.982 -3.169 3.196 1.00 16.66 C ATOM 398 C ASP A 27 9.014 -2.354 3.954 1.00 16.66 C ATOM 399 O ASP A 27 9.404 -2.720 5.063 1.00 16.66 O ATOM 400 CB ASP A 27 8.670 -4.040 2.147 1.00 25.00 C ATOM 401 CG ASP A 27 9.586 -5.050 2.832 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.551 -5.120 4.050 1.00 25.00 O ATOM 403 OD2 ASP A 27 10.308 -5.736 2.129 1.00 25.00 O ATOM 0 H ASP A 27 6.845 -2.455 1.580 1.00 16.66 H new ATOM 0 HA ASP A 27 7.459 -3.820 3.897 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.923 -4.561 1.547 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.248 -3.416 1.465 1.00 25.00 H new ATOM 408 N ARG A 28 9.455 -1.243 3.365 1.00 16.66 N ATOM 409 CA ARG A 28 10.438 -0.401 4.032 1.00 16.66 C ATOM 410 C ARG A 28 9.895 0.988 4.375 1.00 16.66 C ATOM 411 O ARG A 28 10.601 1.759 5.026 1.00 16.66 O ATOM 412 CB ARG A 28 11.720 -0.290 3.196 1.00 16.66 C ATOM 413 CG ARG A 28 11.488 0.616 2.000 1.00 16.66 C ATOM 414 CD ARG A 28 12.720 0.623 1.098 1.00 50.00 C ATOM 415 NE ARG A 28 12.751 -0.575 0.267 1.00 50.00 N ATOM 416 CZ ARG A 28 13.660 -0.718 -0.693 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.556 0.210 -0.885 1.00 50.00 N ATOM 418 NH2 ARG A 28 13.658 -1.789 -1.441 1.00 50.00 N ATOM 0 H ARG A 28 9.154 -0.913 2.448 1.00 16.66 H new ATOM 0 HA ARG A 28 10.674 -0.889 4.978 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.530 0.105 3.809 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.029 -1.279 2.858 1.00 16.66 H new ATOM 0 HG2 ARG A 28 10.619 0.274 1.438 1.00 16.66 H new ATOM 0 HG3 ARG A 28 11.270 1.629 2.339 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.710 1.511 0.466 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.623 0.674 1.706 1.00 50.00 H new ATOM 0 HE ARG A 28 12.066 -1.314 0.424 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.559 1.045 -0.299 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.254 0.101 -1.621 1.00 50.00 H new ATOM 0 HH21 ARG A 28 12.959 -2.516 -1.289 1.00 50.00 H new ATOM 0 HH22 ARG A 28 14.355 -1.898 -2.177 1.00 50.00 H new ATOM 432 N CYS A 29 8.655 1.339 3.972 1.00 16.66 N ATOM 433 CA CYS A 29 8.152 2.660 4.319 1.00 16.66 C ATOM 434 C CYS A 29 7.054 2.576 5.384 1.00 16.66 C ATOM 435 O CYS A 29 6.355 3.556 5.642 1.00 16.66 O ATOM 436 CB CYS A 29 7.650 3.400 3.077 1.00 16.66 C ATOM 437 SG CYS A 29 7.040 2.230 1.759 1.00 16.66 S ATOM 0 H CYS A 29 8.020 0.750 3.433 1.00 16.66 H new ATOM 0 HA CYS A 29 8.982 3.228 4.740 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.844 4.077 3.360 1.00 16.66 H new ATOM 0 HB3 CYS A 29 8.455 4.014 2.672 1.00 16.66 H new ATOM 0 HG CYS A 29 6.484 2.909 0.800 1.00 16.66 H new ATOM 442 N GLN A 30 6.930 1.405 6.014 1.00 16.66 N ATOM 443 CA GLN A 30 5.933 1.200 7.073 1.00 16.66 C ATOM 444 C GLN A 30 4.672 2.010 6.791 1.00 16.66 C ATOM 445 O GLN A 30 4.219 2.784 7.635 1.00 16.66 O ATOM 446 CB GLN A 30 6.519 1.631 8.427 1.00 16.66 C ATOM 447 CG GLN A 30 8.025 1.844 8.297 1.00 16.66 C ATOM 448 CD GLN A 30 8.706 0.538 7.900 1.00 16.66 C ATOM 449 OE1 GLN A 30 8.376 -0.522 8.430 1.00 16.66 O ATOM 450 NE2 GLN A 30 9.644 0.552 6.993 1.00 16.66 N ATOM 0 H GLN A 30 7.504 0.586 5.812 1.00 16.66 H new ATOM 0 HA GLN A 30 5.674 0.142 7.101 1.00 16.66 H new ATOM 0 HB2 GLN A 30 6.041 2.551 8.764 1.00 16.66 H new ATOM 0 HB3 GLN A 30 6.314 0.870 9.180 1.00 16.66 H new ATOM 0 HG2 GLN A 30 8.229 2.611 7.550 1.00 16.66 H new ATOM 0 HG3 GLN A 30 8.432 2.203 9.242 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.916 1.432 6.555 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.105 -0.317 6.722 1.00 16.66 H new ATOM 459 N ASN A 31 4.124 1.855 5.598 1.00 16.66 N ATOM 460 CA ASN A 31 2.944 2.602 5.217 1.00 16.66 C ATOM 461 C ASN A 31 1.914 1.674 4.595 1.00 16.66 C ATOM 462 O ASN A 31 2.222 0.523 4.309 1.00 16.66 O ATOM 463 CB ASN A 31 3.382 3.665 4.240 1.00 16.66 C ATOM 464 CG ASN A 31 2.763 5.014 4.592 1.00 16.66 C ATOM 465 OD1 ASN A 31 1.753 5.408 4.008 1.00 50.00 O ATOM 466 ND2 ASN A 31 3.316 5.747 5.521 1.00 50.00 N ATOM 0 H ASN A 31 4.477 1.221 4.881 1.00 16.66 H new ATOM 0 HA ASN A 31 2.476 3.064 6.086 1.00 16.66 H new ATOM 0 HB2 ASN A 31 4.469 3.746 4.247 1.00 16.66 H new ATOM 0 HB3 ASN A 31 3.090 3.379 3.230 1.00 16.66 H new ATOM 0 HD21 ASN A 31 2.911 6.651 5.766 1.00 50.00 H new ATOM 0 HD22 ASN A 31 4.153 5.416 6.002 1.00 50.00 H new ATOM 473 N TRP A 32 0.676 2.144 4.445 1.00 16.66 N ATOM 474 CA TRP A 32 -0.379 1.277 3.923 1.00 16.66 C ATOM 475 C TRP A 32 -1.314 1.994 2.948 1.00 16.66 C ATOM 476 O TRP A 32 -1.788 3.092 3.219 1.00 16.66 O ATOM 477 CB TRP A 32 -1.137 0.774 5.150 1.00 16.66 C ATOM 478 CG TRP A 32 -0.279 1.139 6.286 1.00 16.66 C ATOM 479 CD1 TRP A 32 -0.297 2.286 6.993 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.821 0.388 6.754 1.00 16.66 C ATOM 481 NE1 TRP A 32 0.726 2.250 7.914 1.00 16.66 N ATOM 482 CE2 TRP A 32 1.451 1.089 7.794 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.310 -0.846 6.370 1.00 16.66 C ATOM 484 CZ2 TRP A 32 2.556 0.568 8.426 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.416 -1.373 6.991 1.00 16.66 C ATOM 486 CH2 TRP A 32 3.040 -0.668 8.014 1.00 16.66 C ATOM 0 H TRP A 32 0.384 3.095 4.671 1.00 16.66 H new ATOM 0 HA TRP A 32 0.051 0.462 3.341 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.119 1.240 5.228 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.298 -0.303 5.104 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.997 3.098 6.860 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.919 2.986 8.593 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.822 -1.397 5.580 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 3.038 1.109 9.227 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.801 -2.335 6.685 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.912 -1.086 8.495 1.00 16.66 H new ATOM 497 N TYR A 33 -1.567 1.357 1.804 1.00 16.66 N ATOM 498 CA TYR A 33 -2.456 1.929 0.784 1.00 16.66 C ATOM 499 C TYR A 33 -3.349 0.862 0.152 1.00 16.66 C ATOM 500 O TYR A 33 -2.947 -0.294 0.053 1.00 16.66 O ATOM 501 CB TYR A 33 -1.618 2.532 -0.349 1.00 16.66 C ATOM 502 CG TYR A 33 -0.203 2.736 0.109 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.177 3.923 0.746 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.736 1.730 -0.115 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.498 4.099 1.155 1.00 16.66 C ATOM 506 CE2 TYR A 33 2.054 1.903 0.294 1.00 16.66 C ATOM 507 CZ TYR A 33 2.437 3.093 0.929 1.00 50.00 C ATOM 508 OH TYR A 33 3.736 3.283 1.340 1.00 50.00 O ATOM 0 H TYR A 33 -1.173 0.449 1.558 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.070 2.680 1.280 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.636 1.872 -1.216 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.048 3.483 -0.663 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.552 4.701 0.920 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.440 0.815 -0.607 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.794 5.014 1.647 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.781 1.123 0.123 1.00 16.66 H new ATOM 0 HH TYR A 33 4.089 4.105 0.940 1.00 50.00 H new ATOM 518 N HIS A 34 -4.535 1.245 -0.340 1.00 16.66 N ATOM 519 CA HIS A 34 -5.357 0.281 -1.022 1.00 16.66 C ATOM 520 C HIS A 34 -4.538 -0.239 -2.198 1.00 16.66 C ATOM 521 O HIS A 34 -3.780 0.516 -2.819 1.00 16.66 O ATOM 522 CB HIS A 34 -6.655 0.914 -1.541 1.00 16.66 C ATOM 523 CG HIS A 34 -6.991 2.177 -0.776 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.694 3.454 -1.256 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.694 2.376 0.386 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.247 4.339 -0.399 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.859 3.734 0.616 1.00 16.66 N ATOM 0 H HIS A 34 -4.923 2.186 -0.274 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.640 -0.518 -0.337 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.552 1.144 -2.601 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.474 0.200 -1.448 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.160 3.677 -2.096 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.065 1.590 1.027 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.198 5.411 -0.523 1.00 16.66 H new ATOM 536 N GLY A 35 -4.655 -1.514 -2.494 1.00 16.66 N ATOM 537 CA GLY A 35 -3.881 -2.081 -3.580 1.00 16.66 C ATOM 538 C GLY A 35 -3.863 -1.167 -4.795 1.00 16.66 C ATOM 539 O GLY A 35 -2.802 -0.723 -5.231 1.00 16.66 O ATOM 0 H GLY A 35 -5.267 -2.170 -2.009 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -2.860 -2.260 -3.244 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.299 -3.048 -3.858 1.00 16.66 H new ATOM 543 N ARG A 36 -5.033 -0.887 -5.341 1.00 16.66 N ATOM 544 CA ARG A 36 -5.111 -0.020 -6.502 1.00 16.66 C ATOM 545 C ARG A 36 -4.696 1.389 -6.131 1.00 16.66 C ATOM 546 O ARG A 36 -4.334 2.187 -6.996 1.00 16.66 O ATOM 547 CB ARG A 36 -6.527 -0.022 -7.086 1.00 16.66 C ATOM 548 CG ARG A 36 -7.557 0.230 -5.972 1.00 16.66 C ATOM 549 CD ARG A 36 -8.471 -0.990 -5.823 1.00 50.00 C ATOM 550 NE ARG A 36 -9.213 -1.221 -7.058 1.00 50.00 N ATOM 551 CZ ARG A 36 -10.199 -0.411 -7.429 1.00 50.00 C ATOM 552 NH1 ARG A 36 -10.511 0.618 -6.690 1.00 50.00 N ATOM 553 NH2 ARG A 36 -10.853 -0.644 -8.535 1.00 50.00 N ATOM 0 H ARG A 36 -5.929 -1.241 -5.006 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.428 -0.399 -7.262 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -6.614 0.747 -7.853 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -6.728 -0.978 -7.569 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.046 0.430 -5.030 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -8.150 1.114 -6.206 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.877 -1.870 -5.578 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -9.165 -0.834 -4.997 1.00 50.00 H new ATOM 0 HE ARG A 36 -8.971 -2.018 -7.647 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -9.998 0.801 -5.827 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -11.268 1.240 -6.975 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -10.607 -1.447 -9.113 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -11.610 -0.023 -8.820 1.00 50.00 H new ATOM 567 N CYS A 37 -4.747 1.695 -4.843 1.00 16.66 N ATOM 568 CA CYS A 37 -4.367 3.020 -4.394 1.00 16.66 C ATOM 569 C CYS A 37 -3.002 3.369 -4.965 1.00 16.66 C ATOM 570 O CYS A 37 -2.703 4.532 -5.235 1.00 16.66 O ATOM 571 CB CYS A 37 -4.323 3.078 -2.864 1.00 16.66 C ATOM 572 SG CYS A 37 -4.758 4.762 -2.288 1.00 16.66 S ATOM 0 H CYS A 37 -5.042 1.056 -4.105 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.107 3.740 -4.743 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.018 2.350 -2.444 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.328 2.809 -2.510 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.811 4.702 -1.528 1.00 16.66 H new ATOM 577 N VAL A 38 -2.178 2.340 -5.148 1.00 16.66 N ATOM 578 CA VAL A 38 -0.835 2.525 -5.692 1.00 16.66 C ATOM 579 C VAL A 38 -0.700 1.828 -7.041 1.00 16.66 C ATOM 580 O VAL A 38 0.403 1.654 -7.560 1.00 16.66 O ATOM 581 CB VAL A 38 0.193 1.994 -4.696 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.222 2.452 -3.312 1.00 16.66 C ATOM 583 CG2 VAL A 38 0.230 0.466 -4.711 1.00 16.66 C ATOM 0 H VAL A 38 -2.415 1.373 -4.928 1.00 16.66 H new ATOM 0 HA VAL A 38 -0.655 3.588 -5.852 1.00 16.66 H new ATOM 0 HB VAL A 38 1.181 2.368 -4.965 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.496 2.087 -2.577 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.249 3.541 -3.282 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.211 2.058 -3.080 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.970 0.113 -3.993 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -0.752 0.076 -4.442 1.00 16.66 H new ATOM 0 HG23 VAL A 38 0.498 0.118 -5.709 1.00 16.66 H new ATOM 593 N GLY A 39 -1.841 1.454 -7.612 1.00 16.66 N ATOM 594 CA GLY A 39 -1.862 0.800 -8.918 1.00 16.66 C ATOM 595 C GLY A 39 -1.394 -0.643 -8.851 1.00 16.66 C ATOM 596 O GLY A 39 -0.587 -1.079 -9.671 1.00 16.66 O ATOM 0 H GLY A 39 -2.761 1.592 -7.193 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -2.874 0.832 -9.321 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.226 1.354 -9.609 1.00 16.66 H new ATOM 600 N ILE A 40 -1.897 -1.377 -7.875 1.00 16.66 N ATOM 601 CA ILE A 40 -1.515 -2.772 -7.712 1.00 16.66 C ATOM 602 C ILE A 40 -2.699 -3.690 -8.003 1.00 16.66 C ATOM 603 O ILE A 40 -3.844 -3.243 -8.073 1.00 16.66 O ATOM 604 CB ILE A 40 -1.017 -2.993 -6.275 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.356 -3.693 -6.293 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.033 -3.824 -5.487 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.567 -4.489 -5.003 1.00 16.66 C ATOM 0 H ILE A 40 -2.567 -1.035 -7.186 1.00 16.66 H new ATOM 0 HA ILE A 40 -0.719 -3.010 -8.417 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.907 -2.026 -5.785 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.420 -4.359 -7.153 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.148 -2.952 -6.404 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.670 -3.974 -4.470 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.988 -3.299 -5.457 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.166 -4.791 -5.972 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.541 -4.977 -5.032 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.524 -3.814 -4.148 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.214 -5.243 -4.909 1.00 16.66 H new ATOM 619 N LEU A 41 -2.414 -4.978 -8.145 1.00 16.66 N ATOM 620 CA LEU A 41 -3.460 -5.955 -8.398 1.00 16.66 C ATOM 621 C LEU A 41 -4.368 -6.088 -7.196 1.00 16.66 C ATOM 622 O LEU A 41 -4.044 -5.648 -6.094 1.00 16.66 O ATOM 623 CB LEU A 41 -2.897 -7.323 -8.721 1.00 25.00 C ATOM 624 CG LEU A 41 -1.988 -7.250 -9.952 1.00 25.00 C ATOM 625 CD1 LEU A 41 -1.417 -8.640 -10.243 1.00 50.00 C ATOM 626 CD2 LEU A 41 -2.796 -6.769 -11.165 1.00 50.00 C ATOM 0 H LEU A 41 -1.473 -5.367 -8.089 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.020 -5.591 -9.259 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.335 -7.702 -7.868 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.711 -8.024 -8.903 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.175 -6.550 -9.759 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.770 -8.591 -11.119 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.841 -8.984 -9.384 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.234 -9.336 -10.434 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.146 -6.718 -12.038 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.611 -7.466 -11.359 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.206 -5.780 -10.960 1.00 50.00 H new ATOM 638 N GLN A 42 -5.513 -6.689 -7.428 1.00 16.66 N ATOM 639 CA GLN A 42 -6.487 -6.876 -6.375 1.00 16.66 C ATOM 640 C GLN A 42 -6.125 -8.062 -5.501 1.00 16.66 C ATOM 641 O GLN A 42 -6.011 -7.945 -4.281 1.00 16.66 O ATOM 642 CB GLN A 42 -7.859 -7.105 -6.988 1.00 16.66 C ATOM 643 CG GLN A 42 -8.907 -7.002 -5.892 1.00 16.66 C ATOM 644 CD GLN A 42 -9.193 -5.534 -5.595 1.00 25.00 C ATOM 645 OE1 GLN A 42 -8.379 -4.620 -6.052 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.182 -5.212 -4.938 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.793 -7.057 -8.337 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.497 -5.979 -5.755 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.053 -6.367 -7.766 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.902 -8.086 -7.461 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -9.823 -7.506 -6.202 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.556 -7.504 -4.991 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -10.814 -5.929 -4.583 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.370 -4.228 -4.748 1.00 25.00 H new ATOM 655 N SER A 43 -5.950 -9.207 -6.142 1.00 16.66 N ATOM 656 CA SER A 43 -5.606 -10.420 -5.428 1.00 16.66 C ATOM 657 C SER A 43 -4.224 -10.288 -4.810 1.00 16.66 C ATOM 658 O SER A 43 -3.861 -11.050 -3.913 1.00 16.66 O ATOM 659 CB SER A 43 -5.648 -11.617 -6.379 1.00 50.00 C ATOM 660 OG SER A 43 -6.880 -11.609 -7.087 1.00 50.00 O ATOM 0 H SER A 43 -6.041 -9.319 -7.152 1.00 16.66 H new ATOM 0 HA SER A 43 -6.332 -10.579 -4.631 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.813 -11.571 -7.078 1.00 50.00 H new ATOM 0 HB3 SER A 43 -5.543 -12.546 -5.818 1.00 50.00 H new ATOM 0 HG SER A 43 -6.910 -12.374 -7.699 1.00 50.00 H new ATOM 666 N GLU A 44 -3.446 -9.325 -5.301 1.00 16.66 N ATOM 667 CA GLU A 44 -2.101 -9.132 -4.784 1.00 16.66 C ATOM 668 C GLU A 44 -2.100 -9.170 -3.270 1.00 16.66 C ATOM 669 O GLU A 44 -1.197 -9.719 -2.655 1.00 16.66 O ATOM 670 CB GLU A 44 -1.498 -7.814 -5.284 1.00 16.66 C ATOM 671 CG GLU A 44 -0.350 -8.139 -6.251 1.00 16.66 C ATOM 672 CD GLU A 44 0.196 -6.870 -6.882 1.00 25.00 C ATOM 673 OE1 GLU A 44 -0.540 -6.236 -7.613 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.348 -6.555 -6.630 1.00 50.00 O ATOM 0 H GLU A 44 -3.720 -8.680 -6.042 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.482 -9.949 -5.154 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.258 -7.216 -5.786 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.131 -7.223 -4.445 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.446 -8.657 -5.717 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.704 -8.815 -7.029 1.00 16.66 H new ATOM 681 N ALA A 45 -3.118 -8.607 -2.670 1.00 16.66 N ATOM 682 CA ALA A 45 -3.196 -8.602 -1.226 1.00 16.66 C ATOM 683 C ALA A 45 -3.003 -10.015 -0.663 1.00 16.66 C ATOM 684 O ALA A 45 -2.404 -10.187 0.399 1.00 16.66 O ATOM 685 CB ALA A 45 -4.556 -8.042 -0.805 1.00 25.00 C ATOM 0 H ALA A 45 -3.896 -8.151 -3.148 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.400 -7.974 -0.826 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.625 -8.034 0.283 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.664 -7.025 -1.183 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.349 -8.667 -1.214 1.00 25.00 H new ATOM 691 N GLU A 46 -3.525 -11.020 -1.369 1.00 16.66 N ATOM 692 CA GLU A 46 -3.414 -12.408 -0.910 1.00 16.66 C ATOM 693 C GLU A 46 -2.137 -13.104 -1.372 1.00 16.66 C ATOM 694 O GLU A 46 -1.490 -13.823 -0.610 1.00 16.66 O ATOM 695 CB GLU A 46 -4.626 -13.207 -1.388 1.00 25.00 C ATOM 696 CG GLU A 46 -5.896 -12.638 -0.752 1.00 25.00 C ATOM 697 CD GLU A 46 -7.106 -13.468 -1.167 1.00 25.00 C ATOM 698 OE1 GLU A 46 -6.945 -14.328 -2.018 1.00 50.00 O ATOM 699 OE2 GLU A 46 -8.174 -13.231 -0.628 1.00 50.00 O ATOM 0 H GLU A 46 -4.024 -10.903 -2.251 1.00 16.66 H new ATOM 0 HA GLU A 46 -3.377 -12.370 0.179 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.699 -13.162 -2.475 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.511 -14.257 -1.120 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -5.800 -12.638 0.334 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.033 -11.601 -1.060 1.00 25.00 H new ATOM 706 N LEU A 47 -1.818 -12.912 -2.629 1.00 16.66 N ATOM 707 CA LEU A 47 -0.655 -13.536 -3.252 1.00 16.66 C ATOM 708 C LEU A 47 0.582 -12.732 -3.055 1.00 16.66 C ATOM 709 O LEU A 47 1.559 -12.898 -3.787 1.00 16.66 O ATOM 710 CB LEU A 47 -0.926 -13.646 -4.735 1.00 16.66 C ATOM 711 CG LEU A 47 -1.243 -12.224 -5.214 1.00 16.66 C ATOM 712 CD1 LEU A 47 -0.019 -11.585 -5.886 1.00 16.66 C ATOM 713 CD2 LEU A 47 -2.441 -12.235 -6.163 1.00 16.66 C ATOM 0 H LEU A 47 -2.355 -12.317 -3.260 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.497 -14.512 -2.792 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -0.061 -14.051 -5.261 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.761 -14.319 -4.930 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.499 -11.620 -4.344 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -0.270 -10.577 -6.217 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.804 -11.538 -5.173 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.279 -12.185 -6.746 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.653 -11.218 -6.494 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.214 -12.858 -7.028 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -3.312 -12.637 -5.645 1.00 16.66 H new ATOM 725 N ILE A 48 0.540 -11.834 -2.114 1.00 16.66 N ATOM 726 CA ILE A 48 1.673 -10.995 -1.907 1.00 16.66 C ATOM 727 C ILE A 48 2.249 -11.111 -0.506 1.00 16.66 C ATOM 728 O ILE A 48 1.542 -11.404 0.458 1.00 16.66 O ATOM 729 CB ILE A 48 1.251 -9.585 -2.216 1.00 25.00 C ATOM 730 CG1 ILE A 48 2.474 -8.818 -2.590 1.00 25.00 C ATOM 731 CG2 ILE A 48 0.588 -8.945 -0.991 1.00 25.00 C ATOM 732 CD1 ILE A 48 2.852 -9.080 -4.043 1.00 25.00 C ATOM 0 H ILE A 48 -0.251 -11.669 -1.492 1.00 16.66 H new ATOM 0 HA ILE A 48 2.480 -11.310 -2.569 1.00 16.66 H new ATOM 0 HB ILE A 48 0.528 -9.579 -3.032 1.00 25.00 H new ATOM 0 HG12 ILE A 48 2.300 -7.752 -2.441 1.00 25.00 H new ATOM 0 HG13 ILE A 48 3.300 -9.101 -1.938 1.00 25.00 H new ATOM 0 HG21 ILE A 48 0.288 -7.925 -1.231 1.00 25.00 H new ATOM 0 HG22 ILE A 48 -0.291 -9.525 -0.709 1.00 25.00 H new ATOM 0 HG23 ILE A 48 1.295 -8.930 -0.161 1.00 25.00 H new ATOM 0 HD11 ILE A 48 3.747 -8.511 -4.295 1.00 25.00 H new ATOM 0 HD12 ILE A 48 3.048 -10.143 -4.182 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.032 -8.774 -4.693 1.00 25.00 H new ATOM 744 N ASP A 49 3.558 -10.895 -0.426 1.00 25.00 N ATOM 745 CA ASP A 49 4.271 -10.990 0.834 1.00 25.00 C ATOM 746 C ASP A 49 5.696 -10.461 0.681 1.00 25.00 C ATOM 747 O ASP A 49 6.611 -10.904 1.376 1.00 25.00 O ATOM 748 CB ASP A 49 4.308 -12.450 1.259 1.00 25.00 C ATOM 749 CG ASP A 49 4.884 -12.576 2.665 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.127 -11.550 3.277 1.00 50.00 O ATOM 751 OD2 ASP A 49 5.071 -13.697 3.110 1.00 50.00 O ATOM 0 H ASP A 49 4.145 -10.652 -1.224 1.00 25.00 H new ATOM 0 HA ASP A 49 3.761 -10.390 1.588 1.00 25.00 H new ATOM 0 HB2 ASP A 49 3.302 -12.870 1.231 1.00 25.00 H new ATOM 0 HB3 ASP A 49 4.913 -13.025 0.558 1.00 25.00 H new ATOM 756 N GLU A 50 5.870 -9.510 -0.231 1.00 16.66 N ATOM 757 CA GLU A 50 7.170 -8.913 -0.482 1.00 16.66 C ATOM 758 C GLU A 50 6.967 -7.589 -1.196 1.00 16.66 C ATOM 759 O GLU A 50 7.920 -6.960 -1.655 1.00 16.66 O ATOM 760 CB GLU A 50 8.042 -9.848 -1.337 1.00 50.00 C ATOM 761 CG GLU A 50 9.118 -10.500 -0.463 1.00 50.00 C ATOM 762 CD GLU A 50 10.027 -11.375 -1.319 1.00 50.00 C ATOM 763 OE1 GLU A 50 9.712 -11.566 -2.481 1.00 50.00 O ATOM 764 OE2 GLU A 50 11.028 -11.839 -0.798 1.00 50.00 O ATOM 0 H GLU A 50 5.119 -9.136 -0.811 1.00 16.66 H new ATOM 0 HA GLU A 50 7.683 -8.750 0.466 1.00 16.66 H new ATOM 0 HB2 GLU A 50 7.422 -10.616 -1.800 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.509 -9.286 -2.146 1.00 50.00 H new ATOM 0 HG2 GLU A 50 9.706 -9.731 0.038 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.650 -11.101 0.316 1.00 50.00 H new ATOM 771 N TYR A 51 5.707 -7.165 -1.272 1.00 16.66 N ATOM 772 CA TYR A 51 5.388 -5.906 -1.916 1.00 16.66 C ATOM 773 C TYR A 51 5.951 -4.773 -1.102 1.00 16.66 C ATOM 774 O TYR A 51 6.003 -4.835 0.126 1.00 16.66 O ATOM 775 CB TYR A 51 3.874 -5.704 -2.041 1.00 16.66 C ATOM 776 CG TYR A 51 3.562 -4.217 -2.014 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.505 -3.533 -0.788 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.336 -3.521 -3.209 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.223 -2.160 -0.761 1.00 16.66 C ATOM 780 CE2 TYR A 51 3.048 -2.149 -3.178 1.00 16.66 C ATOM 781 CZ TYR A 51 2.991 -1.471 -1.957 1.00 16.66 C ATOM 782 OH TYR A 51 2.691 -0.126 -1.934 1.00 16.66 O ATOM 0 H TYR A 51 4.904 -7.672 -0.899 1.00 16.66 H new ATOM 0 HA TYR A 51 5.823 -5.924 -2.915 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.512 -6.146 -2.969 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.359 -6.210 -1.224 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.679 -4.066 0.135 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.384 -4.041 -4.154 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.185 -1.634 0.182 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.870 -1.615 -4.100 1.00 16.66 H new ATOM 0 HH TYR A 51 2.115 0.068 -1.165 1.00 16.66 H new ATOM 792 N VAL A 52 6.336 -3.727 -1.794 1.00 16.66 N ATOM 793 CA VAL A 52 6.860 -2.558 -1.133 1.00 16.66 C ATOM 794 C VAL A 52 6.086 -1.343 -1.575 1.00 16.66 C ATOM 795 O VAL A 52 5.454 -1.344 -2.631 1.00 16.66 O ATOM 796 CB VAL A 52 8.337 -2.377 -1.415 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.865 -1.284 -0.472 1.00 50.00 C ATOM 798 CG2 VAL A 52 9.060 -3.718 -1.171 1.00 50.00 C ATOM 0 H VAL A 52 6.296 -3.662 -2.811 1.00 16.66 H new ATOM 0 HA VAL A 52 6.747 -2.690 -0.057 1.00 16.66 H new ATOM 0 HB VAL A 52 8.513 -2.078 -2.448 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.929 -1.131 -0.652 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.328 -0.354 -0.657 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.713 -1.591 0.563 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.125 -3.599 -1.371 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.918 -4.025 -0.135 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.649 -4.479 -1.834 1.00 50.00 H new ATOM 808 N CYS A 53 6.125 -0.313 -0.759 1.00 16.66 N ATOM 809 CA CYS A 53 5.423 0.877 -1.050 1.00 16.66 C ATOM 810 C CYS A 53 6.186 1.696 -2.032 1.00 16.66 C ATOM 811 O CYS A 53 7.402 1.566 -2.170 1.00 16.66 O ATOM 812 CB CYS A 53 5.190 1.684 0.211 1.00 16.66 C ATOM 813 SG CYS A 53 6.763 1.944 1.158 1.00 16.66 S ATOM 0 H CYS A 53 6.647 -0.295 0.117 1.00 16.66 H new ATOM 0 HA CYS A 53 4.458 0.606 -1.477 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.758 2.650 -0.050 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.465 1.171 0.843 1.00 16.66 H new ATOM 0 HG CYS A 53 6.545 1.745 2.424 1.00 16.66 H new ATOM 818 N PRO A 54 5.498 2.528 -2.713 1.00 16.66 N ATOM 819 CA PRO A 54 6.113 3.398 -3.716 1.00 16.66 C ATOM 820 C PRO A 54 6.769 4.602 -3.057 1.00 16.66 C ATOM 821 O PRO A 54 7.710 5.187 -3.594 1.00 16.66 O ATOM 822 CB PRO A 54 4.915 3.749 -4.557 1.00 16.66 C ATOM 823 CG PRO A 54 3.808 3.890 -3.589 1.00 16.66 C ATOM 824 CD PRO A 54 4.035 2.756 -2.610 1.00 16.66 C ATOM 0 HA PRO A 54 6.923 2.954 -4.294 1.00 16.66 H new ATOM 0 HB2 PRO A 54 5.077 4.673 -5.111 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.704 2.971 -5.290 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.834 4.859 -3.091 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.837 3.808 -4.077 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.737 3.029 -1.598 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.466 1.867 -2.881 1.00 16.66 H new ATOM 832 N GLN A 55 6.286 4.931 -1.864 1.00 16.66 N ATOM 833 CA GLN A 55 6.853 6.028 -1.100 1.00 16.66 C ATOM 834 C GLN A 55 8.209 5.592 -0.563 1.00 16.66 C ATOM 835 O GLN A 55 9.150 6.381 -0.480 1.00 16.66 O ATOM 836 CB GLN A 55 5.930 6.398 0.063 1.00 16.66 C ATOM 837 CG GLN A 55 4.544 6.762 -0.475 1.00 16.66 C ATOM 838 CD GLN A 55 4.649 7.932 -1.448 1.00 50.00 C ATOM 839 OE1 GLN A 55 5.279 8.943 -1.141 1.00 50.00 O ATOM 840 NE2 GLN A 55 4.062 7.852 -2.611 1.00 50.00 N ATOM 0 H GLN A 55 5.507 4.454 -1.410 1.00 16.66 H new ATOM 0 HA GLN A 55 6.965 6.902 -1.741 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.853 5.563 0.759 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.347 7.238 0.618 1.00 16.66 H new ATOM 0 HG2 GLN A 55 4.102 5.901 -0.976 1.00 16.66 H new ATOM 0 HG3 GLN A 55 3.882 7.024 0.351 1.00 16.66 H new ATOM 0 HE21 GLN A 55 3.540 7.012 -2.862 1.00 50.00 H new ATOM 0 HE22 GLN A 55 4.125 8.629 -3.269 1.00 50.00 H new ATOM 849 N CYS A 56 8.290 4.310 -0.211 1.00 16.66 N ATOM 850 CA CYS A 56 9.522 3.735 0.310 1.00 16.66 C ATOM 851 C CYS A 56 10.547 3.564 -0.804 1.00 16.66 C ATOM 852 O CYS A 56 11.752 3.669 -0.576 1.00 16.66 O ATOM 853 CB CYS A 56 9.251 2.364 0.932 1.00 16.66 C ATOM 854 SG CYS A 56 7.449 2.084 1.191 1.00 16.66 S ATOM 0 H CYS A 56 7.514 3.651 -0.278 1.00 16.66 H new ATOM 0 HA CYS A 56 9.911 4.416 1.067 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.652 1.584 0.285 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.773 2.286 1.886 1.00 16.66 H new ATOM 0 HG CYS A 56 7.200 2.012 2.465 1.00 16.66 H new ATOM 859 N GLN A 57 10.058 3.268 -2.002 1.00 16.66 N ATOM 860 CA GLN A 57 10.938 3.049 -3.140 1.00 16.66 C ATOM 861 C GLN A 57 11.946 4.186 -3.267 1.00 16.66 C ATOM 862 O GLN A 57 13.122 3.954 -3.545 1.00 16.66 O ATOM 863 CB GLN A 57 10.112 2.946 -4.423 1.00 25.00 C ATOM 864 CG GLN A 57 10.963 2.310 -5.522 1.00 25.00 C ATOM 865 CD GLN A 57 10.280 2.477 -6.876 1.00 50.00 C ATOM 866 OE1 GLN A 57 9.914 3.590 -7.255 1.00 50.00 O ATOM 867 NE2 GLN A 57 10.086 1.431 -7.632 1.00 50.00 N ATOM 0 H GLN A 57 9.064 3.175 -2.209 1.00 16.66 H new ATOM 0 HA GLN A 57 11.482 2.118 -2.983 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.218 2.347 -4.247 1.00 25.00 H new ATOM 0 HB3 GLN A 57 9.777 3.935 -4.734 1.00 25.00 H new ATOM 0 HG2 GLN A 57 11.949 2.774 -5.544 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.113 1.251 -5.310 1.00 25.00 H new ATOM 0 HE21 GLN A 57 10.390 0.510 -7.316 1.00 50.00 H new ATOM 0 HE22 GLN A 57 9.630 1.535 -8.539 1.00 50.00 H new ATOM 876 N SER A 58 11.485 5.414 -3.054 1.00 25.00 N ATOM 877 CA SER A 58 12.372 6.567 -3.140 1.00 25.00 C ATOM 878 C SER A 58 13.422 6.504 -2.036 1.00 25.00 C ATOM 879 O SER A 58 14.551 6.952 -2.220 1.00 25.00 O ATOM 880 CB SER A 58 11.567 7.861 -3.013 1.00 50.00 C ATOM 881 OG SER A 58 11.035 7.956 -1.699 1.00 50.00 O ATOM 0 H SER A 58 10.516 5.635 -2.824 1.00 25.00 H new ATOM 0 HA SER A 58 12.871 6.552 -4.109 1.00 25.00 H new ATOM 0 HB2 SER A 58 12.203 8.721 -3.223 1.00 50.00 H new ATOM 0 HB3 SER A 58 10.760 7.875 -3.746 1.00 50.00 H new ATOM 0 HG SER A 58 11.759 8.145 -1.066 1.00 50.00 H new ATOM 887 N THR A 59 13.025 5.935 -0.895 1.00 50.00 N ATOM 888 CA THR A 59 13.909 5.786 0.265 1.00 50.00 C ATOM 889 C THR A 59 13.102 5.930 1.554 1.00 50.00 C ATOM 890 O THR A 59 12.955 7.030 2.085 1.00 50.00 O ATOM 891 CB THR A 59 15.038 6.831 0.243 1.00 50.00 C ATOM 892 OG1 THR A 59 16.025 6.439 -0.700 1.00 50.00 O ATOM 893 CG2 THR A 59 15.685 6.936 1.629 1.00 50.00 C ATOM 0 H THR A 59 12.085 5.566 -0.749 1.00 50.00 H new ATOM 0 HA THR A 59 14.359 4.794 0.222 1.00 50.00 H new ATOM 0 HB THR A 59 14.620 7.799 -0.035 1.00 50.00 H new ATOM 0 HG1 THR A 59 15.834 6.857 -1.566 1.00 50.00 H new ATOM 0 HG21 THR A 59 16.483 7.678 1.603 1.00 50.00 H new ATOM 0 HG22 THR A 59 14.934 7.236 2.359 1.00 50.00 H new ATOM 0 HG23 THR A 59 16.099 5.968 1.912 1.00 50.00 H new ATOM 901 N GLU A 60 12.576 4.814 2.051 1.00 50.00 N ATOM 902 CA GLU A 60 11.782 4.833 3.277 1.00 50.00 C ATOM 903 C GLU A 60 10.862 6.051 3.303 1.00 50.00 C ATOM 904 O GLU A 60 9.892 6.125 2.548 1.00 50.00 O ATOM 905 CB GLU A 60 12.705 4.857 4.499 1.00 50.00 C ATOM 906 CG GLU A 60 13.541 3.575 4.533 1.00 50.00 C ATOM 907 CD GLU A 60 14.397 3.544 5.795 1.00 50.00 C ATOM 908 OE1 GLU A 60 14.427 4.546 6.490 1.00 50.00 O ATOM 909 OE2 GLU A 60 15.009 2.520 6.047 1.00 50.00 O ATOM 0 H GLU A 60 12.683 3.892 1.628 1.00 50.00 H new ATOM 0 HA GLU A 60 11.170 3.932 3.304 1.00 50.00 H new ATOM 0 HB2 GLU A 60 13.358 5.729 4.458 1.00 50.00 H new ATOM 0 HB3 GLU A 60 12.115 4.944 5.412 1.00 50.00 H new ATOM 0 HG2 GLU A 60 12.887 2.704 4.506 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.178 3.523 3.650 1.00 50.00 H new ATOM 916 N ASP A 61 11.171 7.005 4.174 1.00 50.00 N ATOM 917 CA ASP A 61 10.361 8.213 4.283 1.00 50.00 C ATOM 918 C ASP A 61 10.723 9.197 3.175 1.00 50.00 C ATOM 919 O ASP A 61 11.855 9.675 3.101 1.00 50.00 O ATOM 920 CB ASP A 61 10.581 8.871 5.646 1.00 50.00 C ATOM 921 CG ASP A 61 9.634 10.054 5.812 1.00 50.00 C ATOM 922 OD1 ASP A 61 8.494 9.828 6.185 1.00 50.00 O ATOM 923 OD2 ASP A 61 10.060 11.170 5.563 1.00 50.00 O ATOM 0 H ASP A 61 11.968 6.967 4.809 1.00 50.00 H new ATOM 0 HA ASP A 61 9.312 7.936 4.182 1.00 50.00 H new ATOM 0 HB2 ASP A 61 10.412 8.145 6.441 1.00 50.00 H new ATOM 0 HB3 ASP A 61 11.614 9.206 5.735 1.00 50.00 H new ATOM 928 N ALA A 62 9.755 9.495 2.314 1.00 50.00 N ATOM 929 CA ALA A 62 9.984 10.421 1.212 1.00 50.00 C ATOM 930 C ALA A 62 11.125 9.930 0.327 1.00 50.00 C ATOM 931 O ALA A 62 11.481 10.645 -0.596 1.00 0.00 O ATOM 932 CB ALA A 62 10.320 11.810 1.757 1.00 50.00 C ATOM 933 OXT ALA A 62 11.625 8.849 0.585 1.00 0.00 O ATOM 0 H ALA A 62 8.811 9.111 2.358 1.00 50.00 H new ATOM 0 HA ALA A 62 9.074 10.476 0.615 1.00 50.00 H new ATOM 0 HB1 ALA A 62 10.490 12.495 0.927 1.00 50.00 H new ATOM 0 HB2 ALA A 62 9.491 12.173 2.364 1.00 50.00 H new ATOM 0 HB3 ALA A 62 11.220 11.753 2.370 1.00 50.00 H new TER 939 ALA A 62