USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 295 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 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -0.818 USER MOD Single : A 1 GLY N :NH3+ 134:sc= 0.0581 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.207 K(o=-0.21,f=-1.9!) USER MOD Single : A 18 ASN :FLIP amide:sc= -3.57! C(o=-6!,f=-3.6!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.367 K(o=-0.37,f=-2.4!) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -10.3! C(o=-12!,f=-10!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.512 X(o=-0.51,f=-0.81) USER MOD Single : B 16 TYR OH : rot 180:sc= -1.87! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.903 1.589 10.671 1.00 0.00 N ATOM 2 CA GLY A 1 -3.371 1.695 9.282 1.00 0.00 C ATOM 3 C GLY A 1 -4.506 1.473 8.281 1.00 0.00 C ATOM 4 O GLY A 1 -5.453 0.762 8.551 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.268 0.994 11.241 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.962 2.537 11.094 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.851 1.161 10.648 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.922 2.676 9.127 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.585 0.957 9.125 1.00 0.00 H new ATOM 10 N ILE A 2 -4.418 2.076 7.128 1.00 0.00 N ATOM 11 CA ILE A 2 -5.493 1.898 6.112 1.00 0.00 C ATOM 12 C ILE A 2 -5.420 0.486 5.531 1.00 0.00 C ATOM 13 O ILE A 2 -6.419 -0.092 5.156 1.00 0.00 O ATOM 14 CB ILE A 2 -5.316 2.925 4.989 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.829 3.057 4.640 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.850 4.282 5.450 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.681 3.365 3.148 1.00 0.00 C ATOM 0 H ILE A 2 -3.649 2.684 6.845 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.464 2.045 6.585 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.867 2.594 4.109 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.374 3.851 5.233 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.303 2.134 4.886 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.724 5.013 4.651 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.908 4.192 5.696 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.299 4.609 6.332 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.624 3.459 2.899 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.121 2.556 2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.193 4.299 2.917 1.00 0.00 H new ATOM 29 N VAL A 3 -4.245 -0.076 5.456 1.00 0.00 N ATOM 30 CA VAL A 3 -4.105 -1.448 4.902 1.00 0.00 C ATOM 31 C VAL A 3 -4.776 -2.447 5.851 1.00 0.00 C ATOM 32 O VAL A 3 -5.470 -3.350 5.428 1.00 0.00 O ATOM 33 CB VAL A 3 -2.605 -1.755 4.737 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.305 -3.220 5.062 1.00 0.00 C ATOM 35 CG2 VAL A 3 -2.189 -1.467 3.293 1.00 0.00 C ATOM 0 H VAL A 3 -3.373 0.360 5.757 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.591 -1.527 3.929 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.045 -1.125 5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.239 -3.409 4.937 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.593 -3.431 6.092 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.869 -3.865 4.388 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.128 -1.683 3.170 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.768 -2.095 2.616 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.375 -0.418 3.063 1.00 0.00 H new ATOM 45 N GLU A 4 -4.575 -2.292 7.127 1.00 0.00 N ATOM 46 CA GLU A 4 -5.201 -3.232 8.097 1.00 0.00 C ATOM 47 C GLU A 4 -6.722 -3.141 7.980 1.00 0.00 C ATOM 48 O GLU A 4 -7.421 -4.134 8.025 1.00 0.00 O ATOM 49 CB GLU A 4 -4.774 -2.862 9.518 1.00 0.00 C ATOM 50 CG GLU A 4 -3.546 -3.685 9.913 1.00 0.00 C ATOM 51 CD GLU A 4 -3.904 -4.609 11.077 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.444 -4.117 12.054 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.633 -5.794 10.972 1.00 0.00 O ATOM 0 H GLU A 4 -4.004 -1.555 7.542 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.879 -4.250 7.878 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.545 -1.798 9.575 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.591 -3.050 10.215 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.199 -4.272 9.062 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.728 -3.023 10.198 1.00 0.00 H new ATOM 60 N GLN A 5 -7.240 -1.955 7.832 1.00 0.00 N ATOM 61 CA GLN A 5 -8.716 -1.793 7.713 1.00 0.00 C ATOM 62 C GLN A 5 -9.157 -2.080 6.277 1.00 0.00 C ATOM 63 O GLN A 5 -10.178 -2.695 6.042 1.00 0.00 O ATOM 64 CB GLN A 5 -9.102 -0.360 8.088 1.00 0.00 C ATOM 65 CG GLN A 5 -10.569 -0.117 7.729 1.00 0.00 C ATOM 66 CD GLN A 5 -11.342 0.289 8.985 1.00 0.00 C ATOM 67 OE1 GLN A 5 -11.151 1.370 9.507 1.00 0.00 O ATOM 68 NE2 GLN A 5 -12.213 -0.537 9.497 1.00 0.00 N ATOM 0 H GLN A 5 -6.704 -1.088 7.788 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.210 -2.494 8.386 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.946 -0.197 9.154 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.465 0.350 7.560 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.645 0.665 6.974 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.003 -1.019 7.298 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.374 -1.444 9.060 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.733 -0.275 10.335 1.00 0.00 H new ATOM 77 N CYS A 6 -8.401 -1.633 5.314 1.00 0.00 N ATOM 78 CA CYS A 6 -8.786 -1.873 3.892 1.00 0.00 C ATOM 79 C CYS A 6 -8.610 -3.351 3.541 1.00 0.00 C ATOM 80 O CYS A 6 -9.019 -3.794 2.486 1.00 0.00 O ATOM 81 CB CYS A 6 -7.910 -1.026 2.970 1.00 0.00 C ATOM 82 SG CYS A 6 -8.574 0.655 2.896 1.00 0.00 S ATOM 0 H CYS A 6 -7.534 -1.112 5.448 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.832 -1.595 3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.884 -1.009 3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.883 -1.463 1.972 1.00 0.00 H new ATOM 87 N CYS A 7 -8.005 -4.118 4.410 1.00 0.00 N ATOM 88 CA CYS A 7 -7.809 -5.569 4.116 1.00 0.00 C ATOM 89 C CYS A 7 -9.080 -6.132 3.473 1.00 0.00 C ATOM 90 O CYS A 7 -9.035 -7.072 2.705 1.00 0.00 O ATOM 91 CB CYS A 7 -7.516 -6.321 5.419 1.00 0.00 C ATOM 92 SG CYS A 7 -7.627 -8.107 5.134 1.00 0.00 S ATOM 0 H CYS A 7 -7.639 -3.804 5.309 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.969 -5.693 3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.522 -6.063 5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.226 -6.022 6.190 1.00 0.00 H new ATOM 97 N THR A 8 -10.213 -5.561 3.779 1.00 0.00 N ATOM 98 CA THR A 8 -11.484 -6.059 3.183 1.00 0.00 C ATOM 99 C THR A 8 -11.508 -5.725 1.690 1.00 0.00 C ATOM 100 O THR A 8 -12.175 -4.804 1.261 1.00 0.00 O ATOM 101 CB THR A 8 -12.671 -5.385 3.875 1.00 0.00 C ATOM 102 OG1 THR A 8 -13.881 -5.831 3.277 1.00 0.00 O ATOM 103 CG2 THR A 8 -12.555 -3.868 3.727 1.00 0.00 C ATOM 0 H THR A 8 -10.313 -4.771 4.416 1.00 0.00 H new ATOM 0 HA THR A 8 -11.551 -7.139 3.317 1.00 0.00 H new ATOM 0 HB THR A 8 -12.671 -5.645 4.934 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.642 -5.402 3.720 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.401 -3.389 4.220 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.627 -3.528 4.186 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.555 -3.605 2.669 1.00 0.00 H new ATOM 111 N SER A 9 -10.782 -6.465 0.897 1.00 0.00 N ATOM 112 CA SER A 9 -10.757 -6.196 -0.569 1.00 0.00 C ATOM 113 C SER A 9 -9.846 -5.003 -0.861 1.00 0.00 C ATOM 114 O SER A 9 -8.947 -4.695 -0.104 1.00 0.00 O ATOM 115 CB SER A 9 -12.168 -5.882 -1.063 1.00 0.00 C ATOM 116 OG SER A 9 -13.108 -6.643 -0.316 1.00 0.00 O ATOM 0 H SER A 9 -10.203 -7.247 1.203 1.00 0.00 H new ATOM 0 HA SER A 9 -10.379 -7.079 -1.084 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.376 -4.818 -0.953 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.255 -6.116 -2.124 1.00 0.00 H new ATOM 0 HG SER A 9 -14.014 -6.442 -0.630 1.00 0.00 H new ATOM 122 N ILE A 10 -10.068 -4.335 -1.961 1.00 0.00 N ATOM 123 CA ILE A 10 -9.212 -3.164 -2.315 1.00 0.00 C ATOM 124 C ILE A 10 -10.017 -1.877 -2.136 1.00 0.00 C ATOM 125 O ILE A 10 -11.026 -1.669 -2.780 1.00 0.00 O ATOM 126 CB ILE A 10 -8.710 -3.309 -3.777 1.00 0.00 C ATOM 127 CG1 ILE A 10 -8.723 -1.958 -4.520 1.00 0.00 C ATOM 128 CG2 ILE A 10 -9.602 -4.292 -4.540 1.00 0.00 C ATOM 129 CD1 ILE A 10 -7.620 -1.045 -3.976 1.00 0.00 C ATOM 0 H ILE A 10 -10.806 -4.549 -2.631 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.343 -3.124 -1.658 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.685 -3.676 -3.734 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.577 -2.120 -5.588 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.694 -1.478 -4.400 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -9.244 -4.388 -5.565 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -9.571 -5.266 -4.052 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.627 -3.922 -4.548 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.639 -0.094 -4.508 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.785 -0.869 -2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.650 -1.521 -4.119 1.00 0.00 H new ATOM 141 N CYS A 11 -9.567 -1.003 -1.281 1.00 0.00 N ATOM 142 CA CYS A 11 -10.298 0.274 -1.088 1.00 0.00 C ATOM 143 C CYS A 11 -9.588 1.349 -1.907 1.00 0.00 C ATOM 144 O CYS A 11 -8.419 1.610 -1.711 1.00 0.00 O ATOM 145 CB CYS A 11 -10.295 0.656 0.398 1.00 0.00 C ATOM 146 SG CYS A 11 -8.612 1.077 0.923 1.00 0.00 S ATOM 0 H CYS A 11 -8.729 -1.118 -0.711 1.00 0.00 H new ATOM 0 HA CYS A 11 -11.333 0.174 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.960 1.503 0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.676 -0.172 0.996 1.00 0.00 H new ATOM 151 N SER A 12 -10.295 1.958 -2.827 1.00 0.00 N ATOM 152 CA SER A 12 -9.702 3.019 -3.698 1.00 0.00 C ATOM 153 C SER A 12 -8.175 2.902 -3.745 1.00 0.00 C ATOM 154 O SER A 12 -7.479 3.522 -2.967 1.00 0.00 O ATOM 155 CB SER A 12 -10.091 4.392 -3.150 1.00 0.00 C ATOM 156 OG SER A 12 -11.402 4.719 -3.592 1.00 0.00 O ATOM 0 H SER A 12 -11.278 1.760 -3.014 1.00 0.00 H new ATOM 0 HA SER A 12 -10.086 2.894 -4.710 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.053 4.386 -2.061 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.381 5.146 -3.490 1.00 0.00 H new ATOM 0 HG SER A 12 -11.656 5.598 -3.241 1.00 0.00 H new ATOM 162 N LEU A 13 -7.639 2.129 -4.653 1.00 0.00 N ATOM 163 CA LEU A 13 -6.157 2.022 -4.725 1.00 0.00 C ATOM 164 C LEU A 13 -5.632 3.440 -4.826 1.00 0.00 C ATOM 165 O LEU A 13 -4.570 3.770 -4.337 1.00 0.00 O ATOM 166 CB LEU A 13 -5.748 1.219 -5.963 1.00 0.00 C ATOM 167 CG LEU A 13 -4.229 1.041 -5.977 1.00 0.00 C ATOM 168 CD1 LEU A 13 -3.806 0.158 -4.801 1.00 0.00 C ATOM 169 CD2 LEU A 13 -3.807 0.376 -7.290 1.00 0.00 C ATOM 0 H LEU A 13 -8.156 1.576 -5.337 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.752 1.511 -3.851 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.239 0.246 -5.957 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.073 1.734 -6.867 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.749 2.016 -5.890 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.723 0.032 -4.812 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.107 0.629 -3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.286 -0.817 -4.887 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.725 0.248 -7.302 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.288 -0.598 -7.376 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.107 1.004 -8.129 1.00 0.00 H new ATOM 181 N TYR A 14 -6.410 4.290 -5.423 1.00 0.00 N ATOM 182 CA TYR A 14 -6.010 5.716 -5.526 1.00 0.00 C ATOM 183 C TYR A 14 -5.965 6.275 -4.109 1.00 0.00 C ATOM 184 O TYR A 14 -5.113 7.069 -3.766 1.00 0.00 O ATOM 185 CB TYR A 14 -7.036 6.487 -6.360 1.00 0.00 C ATOM 186 CG TYR A 14 -6.608 6.489 -7.808 1.00 0.00 C ATOM 187 CD1 TYR A 14 -6.919 5.401 -8.631 1.00 0.00 C ATOM 188 CD2 TYR A 14 -5.900 7.580 -8.327 1.00 0.00 C ATOM 189 CE1 TYR A 14 -6.522 5.403 -9.974 1.00 0.00 C ATOM 190 CE2 TYR A 14 -5.504 7.582 -9.670 1.00 0.00 C ATOM 191 CZ TYR A 14 -5.815 6.494 -10.493 1.00 0.00 C ATOM 192 OH TYR A 14 -5.424 6.496 -11.817 1.00 0.00 O ATOM 0 H TYR A 14 -7.309 4.059 -5.846 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.039 5.812 -6.011 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.020 6.028 -6.261 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -7.123 7.510 -5.994 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.465 4.560 -8.231 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.659 8.420 -7.692 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.761 4.563 -10.609 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.958 8.423 -10.071 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.945 7.327 -12.015 1.00 0.00 H new ATOM 202 N GLN A 15 -6.863 5.831 -3.268 1.00 0.00 N ATOM 203 CA GLN A 15 -6.853 6.302 -1.859 1.00 0.00 C ATOM 204 C GLN A 15 -5.594 5.749 -1.198 1.00 0.00 C ATOM 205 O GLN A 15 -4.852 6.461 -0.550 1.00 0.00 O ATOM 206 CB GLN A 15 -8.092 5.782 -1.127 1.00 0.00 C ATOM 207 CG GLN A 15 -9.259 6.747 -1.349 1.00 0.00 C ATOM 208 CD GLN A 15 -10.312 6.532 -0.261 1.00 0.00 C ATOM 209 OE1 GLN A 15 -10.656 5.411 0.055 1.00 0.00 O ATOM 210 NE2 GLN A 15 -10.843 7.568 0.330 1.00 0.00 N ATOM 0 H GLN A 15 -7.600 5.164 -3.499 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.862 7.391 -1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.353 4.789 -1.492 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.884 5.685 -0.061 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.903 7.777 -1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.698 6.583 -2.333 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.554 8.510 0.065 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.546 7.436 1.057 1.00 0.00 H new ATOM 219 N LEU A 16 -5.328 4.482 -1.389 1.00 0.00 N ATOM 220 CA LEU A 16 -4.097 3.890 -0.807 1.00 0.00 C ATOM 221 C LEU A 16 -2.909 4.567 -1.479 1.00 0.00 C ATOM 222 O LEU A 16 -1.934 4.916 -0.845 1.00 0.00 O ATOM 223 CB LEU A 16 -4.063 2.385 -1.083 1.00 0.00 C ATOM 224 CG LEU A 16 -4.349 1.622 0.212 1.00 0.00 C ATOM 225 CD1 LEU A 16 -5.151 0.359 -0.106 1.00 0.00 C ATOM 226 CD2 LEU A 16 -3.027 1.232 0.876 1.00 0.00 C ATOM 0 H LEU A 16 -5.911 3.837 -1.922 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.068 4.039 0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.803 2.127 -1.841 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.088 2.099 -1.478 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.923 2.256 0.888 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.355 -0.185 0.817 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.093 0.636 -0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.578 -0.276 -0.782 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.230 0.688 1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.453 0.598 0.200 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.455 2.131 1.103 1.00 0.00 H new ATOM 238 N GLU A 17 -3.000 4.781 -2.765 1.00 0.00 N ATOM 239 CA GLU A 17 -1.895 5.466 -3.482 1.00 0.00 C ATOM 240 C GLU A 17 -1.754 6.872 -2.903 1.00 0.00 C ATOM 241 O GLU A 17 -0.669 7.332 -2.608 1.00 0.00 O ATOM 242 CB GLU A 17 -2.226 5.559 -4.973 1.00 0.00 C ATOM 243 CG GLU A 17 -0.952 5.873 -5.760 1.00 0.00 C ATOM 244 CD GLU A 17 -0.922 7.361 -6.112 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.911 8.167 -5.196 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.911 7.670 -7.292 1.00 0.00 O ATOM 0 H GLU A 17 -3.793 4.510 -3.346 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.966 4.909 -3.362 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.658 4.620 -5.320 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.972 6.335 -5.143 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.074 5.610 -5.170 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.916 5.273 -6.669 1.00 0.00 H new ATOM 253 N ASN A 18 -2.855 7.552 -2.727 1.00 0.00 N ATOM 254 CA ASN A 18 -2.803 8.925 -2.153 1.00 0.00 C ATOM 255 C ASN A 18 -2.112 8.874 -0.788 1.00 0.00 C ATOM 256 O ASN A 18 -1.619 9.868 -0.293 1.00 0.00 O ATOM 257 CB ASN A 18 -4.225 9.465 -1.981 1.00 0.00 C ATOM 258 CG ASN A 18 -4.911 9.595 -3.347 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.273 9.250 -4.435 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -6.047 10.017 -3.425 1.00 0.00 N flip ATOM 0 H ASN A 18 -3.789 7.214 -2.957 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.247 9.579 -2.824 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.800 8.798 -1.339 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.196 10.436 -1.487 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.550 10.288 -2.580 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.499 10.101 -4.336 1.00 0.00 H new ATOM 267 N TYR A 19 -2.067 7.719 -0.177 1.00 0.00 N ATOM 268 CA TYR A 19 -1.403 7.606 1.149 1.00 0.00 C ATOM 269 C TYR A 19 -0.013 8.217 1.044 1.00 0.00 C ATOM 270 O TYR A 19 0.341 9.120 1.776 1.00 0.00 O ATOM 271 CB TYR A 19 -1.284 6.127 1.534 1.00 0.00 C ATOM 272 CG TYR A 19 -0.511 5.995 2.825 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.515 7.041 3.754 1.00 0.00 C ATOM 274 CD2 TYR A 19 0.207 4.822 3.092 1.00 0.00 C ATOM 275 CE1 TYR A 19 0.199 6.915 4.952 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.920 4.697 4.290 1.00 0.00 C ATOM 277 CZ TYR A 19 0.916 5.743 5.220 1.00 0.00 C ATOM 278 OH TYR A 19 1.619 5.619 6.401 1.00 0.00 O ATOM 0 H TYR A 19 -2.462 6.852 -0.541 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.986 8.128 1.908 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.276 5.690 1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.781 5.574 0.740 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.068 7.945 3.547 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.210 4.015 2.374 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.196 7.722 5.669 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.474 3.793 4.497 1.00 0.00 H new ATOM 0 HH TYR A 19 2.059 4.744 6.429 1.00 0.00 H new ATOM 288 N CYS A 20 0.766 7.733 0.119 1.00 0.00 N ATOM 289 CA CYS A 20 2.142 8.273 -0.074 1.00 0.00 C ATOM 290 C CYS A 20 2.787 8.570 1.283 1.00 0.00 C ATOM 291 O CYS A 20 2.346 8.092 2.309 1.00 0.00 O ATOM 292 CB CYS A 20 2.064 9.549 -0.909 1.00 0.00 C ATOM 293 SG CYS A 20 1.397 9.142 -2.543 1.00 0.00 S ATOM 0 H CYS A 20 0.507 6.980 -0.518 1.00 0.00 H new ATOM 0 HA CYS A 20 2.754 7.535 -0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.429 10.284 -0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.053 9.997 -1.007 1.00 0.00 H new ATOM 298 N ASN A 21 3.832 9.349 1.295 1.00 0.00 N ATOM 299 CA ASN A 21 4.506 9.671 2.585 1.00 0.00 C ATOM 300 C ASN A 21 5.840 10.365 2.305 1.00 0.00 C ATOM 301 O ASN A 21 6.449 10.837 3.251 1.00 0.00 O ATOM 302 CB ASN A 21 4.756 8.378 3.367 1.00 0.00 C ATOM 303 CG ASN A 21 4.140 8.498 4.763 1.00 0.00 C ATOM 304 OD1 ASN A 21 3.241 9.286 4.977 1.00 0.00 O ATOM 305 ND2 ASN A 21 4.590 7.743 5.728 1.00 0.00 N ATOM 306 OXT ASN A 21 6.230 10.412 1.150 1.00 0.00 O ATOM 0 H ASN A 21 4.249 9.777 0.468 1.00 0.00 H new ATOM 0 HA ASN A 21 3.869 10.333 3.172 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.321 7.530 2.838 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.827 8.189 3.445 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.187 7.815 6.662 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.345 7.081 5.548 1.00 0.00 H new ATOM 383 N HIS B 5 -5.338 -7.550 -4.231 1.00 0.00 N ATOM 384 CA HIS B 5 -4.370 -8.146 -3.263 1.00 0.00 C ATOM 385 C HIS B 5 -5.107 -9.135 -2.355 1.00 0.00 C ATOM 386 O HIS B 5 -6.292 -9.009 -2.118 1.00 0.00 O ATOM 387 CB HIS B 5 -3.737 -7.042 -2.411 1.00 0.00 C ATOM 388 CG HIS B 5 -4.747 -5.960 -2.163 1.00 0.00 C ATOM 389 ND1 HIS B 5 -4.613 -4.623 -1.881 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 -6.109 -6.203 -2.207 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 -5.871 -4.044 -1.753 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 -6.736 -5.041 -1.960 1.00 0.00 N flip ATOM 0 HA HIS B 5 -3.585 -8.666 -3.812 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -3.389 -7.454 -1.464 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -2.865 -6.631 -2.919 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -3.726 -4.130 -1.781 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -6.582 -7.154 -2.404 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -6.099 -3.011 -1.534 1.00 0.00 H new ATOM 400 N LEU B 6 -4.417 -10.122 -1.850 1.00 0.00 N ATOM 401 CA LEU B 6 -5.081 -11.121 -0.964 1.00 0.00 C ATOM 402 C LEU B 6 -5.003 -10.658 0.493 1.00 0.00 C ATOM 403 O LEU B 6 -5.198 -11.433 1.408 1.00 0.00 O ATOM 404 CB LEU B 6 -4.377 -12.473 -1.105 1.00 0.00 C ATOM 405 CG LEU B 6 -4.310 -12.863 -2.582 1.00 0.00 C ATOM 406 CD1 LEU B 6 -3.094 -12.202 -3.232 1.00 0.00 C ATOM 407 CD2 LEU B 6 -4.186 -14.384 -2.700 1.00 0.00 C ATOM 0 H LEU B 6 -3.422 -10.280 -2.013 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.127 -11.219 -1.255 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.372 -12.417 -0.687 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.915 -13.235 -0.541 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.217 -12.529 -3.087 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.048 -12.481 -4.285 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.180 -11.119 -3.147 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.186 -12.535 -2.728 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.138 -14.665 -3.752 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -3.279 -14.715 -2.194 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -5.053 -14.857 -2.238 1.00 0.00 H new ATOM 419 N CYS B 7 -4.718 -9.404 0.717 1.00 0.00 N ATOM 420 CA CYS B 7 -4.626 -8.894 2.116 1.00 0.00 C ATOM 421 C CYS B 7 -3.464 -9.579 2.835 1.00 0.00 C ATOM 422 O CYS B 7 -3.569 -10.703 3.284 1.00 0.00 O ATOM 423 CB CYS B 7 -5.930 -9.180 2.864 1.00 0.00 C ATOM 424 SG CYS B 7 -5.759 -8.644 4.585 1.00 0.00 S ATOM 0 H CYS B 7 -4.545 -8.709 -0.009 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.457 -7.817 2.092 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -6.759 -8.656 2.388 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.161 -10.245 2.823 1.00 0.00 H new ATOM 429 N GLY B 8 -2.356 -8.904 2.940 1.00 0.00 N ATOM 430 CA GLY B 8 -1.171 -9.498 3.622 1.00 0.00 C ATOM 431 C GLY B 8 0.093 -8.999 2.927 1.00 0.00 C ATOM 432 O GLY B 8 0.552 -7.900 3.167 1.00 0.00 O ATOM 0 H GLY B 8 -2.218 -7.959 2.581 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.160 -9.216 4.675 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.219 -10.586 3.584 1.00 0.00 H new ATOM 436 N SER B 9 0.649 -9.787 2.051 1.00 0.00 N ATOM 437 CA SER B 9 1.870 -9.344 1.327 1.00 0.00 C ATOM 438 C SER B 9 1.441 -8.496 0.128 1.00 0.00 C ATOM 439 O SER B 9 2.082 -7.527 -0.225 1.00 0.00 O ATOM 440 CB SER B 9 2.652 -10.565 0.840 1.00 0.00 C ATOM 441 OG SER B 9 3.889 -10.638 1.536 1.00 0.00 O ATOM 0 H SER B 9 0.311 -10.717 1.806 1.00 0.00 H new ATOM 0 HA SER B 9 2.507 -8.759 1.991 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.073 -11.473 1.008 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.829 -10.494 -0.233 1.00 0.00 H new ATOM 0 HG SER B 9 4.392 -11.420 1.228 1.00 0.00 H new ATOM 447 N HIS B 10 0.353 -8.859 -0.495 1.00 0.00 N ATOM 448 CA HIS B 10 -0.137 -8.087 -1.666 1.00 0.00 C ATOM 449 C HIS B 10 -0.670 -6.729 -1.202 1.00 0.00 C ATOM 450 O HIS B 10 -0.370 -5.703 -1.779 1.00 0.00 O ATOM 451 CB HIS B 10 -1.263 -8.866 -2.348 1.00 0.00 C ATOM 452 CG HIS B 10 -0.678 -10.004 -3.138 1.00 0.00 C ATOM 453 ND1 HIS B 10 -0.939 -10.177 -4.488 1.00 0.00 N ATOM 454 CD2 HIS B 10 0.155 -11.036 -2.782 1.00 0.00 C ATOM 455 CE1 HIS B 10 -0.274 -11.275 -4.892 1.00 0.00 C ATOM 456 NE2 HIS B 10 0.409 -11.837 -3.891 1.00 0.00 N ATOM 0 H HIS B 10 -0.220 -9.663 -0.239 1.00 0.00 H new ATOM 0 HA HIS B 10 0.683 -7.933 -2.367 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.960 -9.248 -1.602 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.830 -8.206 -3.005 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.553 -11.201 -1.792 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -0.291 -11.656 -5.903 1.00 0.00 H new ATOM 0 HE2 HIS B 10 0.991 -12.673 -3.931 1.00 0.00 H new ATOM 464 N LEU B 11 -1.462 -6.715 -0.163 1.00 0.00 N ATOM 465 CA LEU B 11 -2.017 -5.424 0.334 1.00 0.00 C ATOM 466 C LEU B 11 -0.870 -4.504 0.751 1.00 0.00 C ATOM 467 O LEU B 11 -0.842 -3.339 0.410 1.00 0.00 O ATOM 468 CB LEU B 11 -2.924 -5.686 1.539 1.00 0.00 C ATOM 469 CG LEU B 11 -3.485 -4.361 2.060 1.00 0.00 C ATOM 470 CD1 LEU B 11 -4.026 -3.536 0.892 1.00 0.00 C ATOM 471 CD2 LEU B 11 -4.619 -4.644 3.048 1.00 0.00 C ATOM 0 H LEU B 11 -1.748 -7.541 0.362 1.00 0.00 H new ATOM 0 HA LEU B 11 -2.595 -4.949 -0.458 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.740 -6.351 1.255 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.363 -6.189 2.326 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.692 -3.804 2.560 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.425 -2.593 1.266 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.221 -3.334 0.185 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.818 -4.091 0.390 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -5.020 -3.702 3.421 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -5.409 -5.201 2.545 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.236 -5.231 3.883 1.00 0.00 H new ATOM 483 N VAL B 12 0.080 -5.017 1.484 1.00 0.00 N ATOM 484 CA VAL B 12 1.222 -4.164 1.913 1.00 0.00 C ATOM 485 C VAL B 12 2.083 -3.838 0.698 1.00 0.00 C ATOM 486 O VAL B 12 2.412 -2.696 0.448 1.00 0.00 O ATOM 487 CB VAL B 12 2.058 -4.905 2.958 1.00 0.00 C ATOM 488 CG1 VAL B 12 3.338 -4.116 3.241 1.00 0.00 C ATOM 489 CG2 VAL B 12 1.250 -5.046 4.250 1.00 0.00 C ATOM 0 H VAL B 12 0.114 -5.985 1.803 1.00 0.00 H new ATOM 0 HA VAL B 12 0.845 -3.241 2.353 1.00 0.00 H new ATOM 0 HB VAL B 12 2.317 -5.894 2.581 1.00 0.00 H new ATOM 0 HG11 VAL B 12 3.934 -4.644 3.986 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.914 -4.015 2.321 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.080 -3.127 3.618 1.00 0.00 H new ATOM 0 HG21 VAL B 12 1.845 -5.574 4.995 1.00 0.00 H new ATOM 0 HG22 VAL B 12 0.991 -4.057 4.627 1.00 0.00 H new ATOM 0 HG23 VAL B 12 0.338 -5.608 4.049 1.00 0.00 H new ATOM 499 N GLU B 13 2.436 -4.827 -0.072 1.00 0.00 N ATOM 500 CA GLU B 13 3.255 -4.556 -1.279 1.00 0.00 C ATOM 501 C GLU B 13 2.532 -3.503 -2.115 1.00 0.00 C ATOM 502 O GLU B 13 3.142 -2.714 -2.810 1.00 0.00 O ATOM 503 CB GLU B 13 3.415 -5.841 -2.094 1.00 0.00 C ATOM 504 CG GLU B 13 4.553 -6.680 -1.508 1.00 0.00 C ATOM 505 CD GLU B 13 5.878 -6.266 -2.152 1.00 0.00 C ATOM 506 OE1 GLU B 13 5.834 -5.591 -3.167 1.00 0.00 O ATOM 507 OE2 GLU B 13 6.913 -6.630 -1.618 1.00 0.00 O ATOM 0 H GLU B 13 2.193 -5.806 0.083 1.00 0.00 H new ATOM 0 HA GLU B 13 4.244 -4.199 -0.993 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.486 -6.410 -2.081 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.626 -5.599 -3.136 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.602 -6.541 -0.428 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.366 -7.739 -1.685 1.00 0.00 H new ATOM 514 N ALA B 14 1.228 -3.483 -2.042 1.00 0.00 N ATOM 515 CA ALA B 14 0.450 -2.482 -2.818 1.00 0.00 C ATOM 516 C ALA B 14 0.696 -1.093 -2.233 1.00 0.00 C ATOM 517 O ALA B 14 0.954 -0.143 -2.944 1.00 0.00 O ATOM 518 CB ALA B 14 -1.040 -2.817 -2.738 1.00 0.00 C ATOM 0 H ALA B 14 0.669 -4.121 -1.475 1.00 0.00 H new ATOM 0 HA ALA B 14 0.766 -2.501 -3.861 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.609 -2.082 -3.307 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -1.212 -3.810 -3.153 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.362 -2.798 -1.697 1.00 0.00 H new ATOM 524 N LEU B 15 0.623 -0.972 -0.938 1.00 0.00 N ATOM 525 CA LEU B 15 0.856 0.351 -0.299 1.00 0.00 C ATOM 526 C LEU B 15 2.285 0.801 -0.615 1.00 0.00 C ATOM 527 O LEU B 15 2.541 1.961 -0.868 1.00 0.00 O ATOM 528 CB LEU B 15 0.619 0.226 1.224 1.00 0.00 C ATOM 529 CG LEU B 15 1.897 0.523 2.022 1.00 0.00 C ATOM 530 CD1 LEU B 15 2.138 2.033 2.058 1.00 0.00 C ATOM 531 CD2 LEU B 15 1.736 -0.001 3.451 1.00 0.00 C ATOM 0 H LEU B 15 0.412 -1.734 -0.294 1.00 0.00 H new ATOM 0 HA LEU B 15 0.165 1.100 -0.686 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.169 0.915 1.528 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.270 -0.780 1.457 1.00 0.00 H new ATOM 0 HG LEU B 15 2.746 0.032 1.546 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.045 2.243 2.625 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.250 2.408 1.041 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.290 2.525 2.535 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.642 0.209 4.020 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.887 0.492 3.926 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.564 -1.077 3.427 1.00 0.00 H new ATOM 543 N TYR B 16 3.212 -0.113 -0.612 1.00 0.00 N ATOM 544 CA TYR B 16 4.618 0.257 -0.922 1.00 0.00 C ATOM 545 C TYR B 16 4.718 0.635 -2.398 1.00 0.00 C ATOM 546 O TYR B 16 5.222 1.680 -2.755 1.00 0.00 O ATOM 547 CB TYR B 16 5.531 -0.938 -0.641 1.00 0.00 C ATOM 548 CG TYR B 16 6.652 -0.517 0.279 1.00 0.00 C ATOM 549 CD1 TYR B 16 6.439 -0.456 1.661 1.00 0.00 C ATOM 550 CD2 TYR B 16 7.906 -0.189 -0.251 1.00 0.00 C ATOM 551 CE1 TYR B 16 7.479 -0.068 2.513 1.00 0.00 C ATOM 552 CE2 TYR B 16 8.946 0.199 0.601 1.00 0.00 C ATOM 553 CZ TYR B 16 8.733 0.260 1.984 1.00 0.00 C ATOM 554 OH TYR B 16 9.759 0.642 2.824 1.00 0.00 O ATOM 0 H TYR B 16 3.057 -1.100 -0.408 1.00 0.00 H new ATOM 0 HA TYR B 16 4.924 1.100 -0.303 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.958 -1.746 -0.186 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.940 -1.323 -1.575 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.472 -0.708 2.070 1.00 0.00 H new ATOM 0 HD2 TYR B 16 8.070 -0.236 -1.317 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.314 -0.022 3.579 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.913 0.451 0.192 1.00 0.00 H new ATOM 0 HH TYR B 16 10.561 0.834 2.295 1.00 0.00 H new ATOM 564 N LEU B 17 4.239 -0.211 -3.260 1.00 0.00 N ATOM 565 CA LEU B 17 4.305 0.090 -4.716 1.00 0.00 C ATOM 566 C LEU B 17 3.355 1.233 -5.075 1.00 0.00 C ATOM 567 O LEU B 17 3.698 2.118 -5.833 1.00 0.00 O ATOM 568 CB LEU B 17 3.933 -1.160 -5.516 1.00 0.00 C ATOM 569 CG LEU B 17 4.823 -1.255 -6.756 1.00 0.00 C ATOM 570 CD1 LEU B 17 4.688 0.025 -7.582 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.281 -1.430 -6.324 1.00 0.00 C ATOM 0 H LEU B 17 3.803 -1.101 -3.020 1.00 0.00 H new ATOM 0 HA LEU B 17 5.322 0.394 -4.963 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.055 -2.050 -4.898 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.884 -1.118 -5.810 1.00 0.00 H new ATOM 0 HG LEU B 17 4.516 -2.110 -7.358 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.323 -0.044 -8.466 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.650 0.152 -7.890 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.995 0.880 -6.980 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.916 -1.498 -7.207 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.587 -0.575 -5.721 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.379 -2.342 -5.735 1.00 0.00 H new ATOM 583 N VAL B 18 2.160 1.217 -4.557 1.00 0.00 N ATOM 584 CA VAL B 18 1.197 2.301 -4.898 1.00 0.00 C ATOM 585 C VAL B 18 1.807 3.655 -4.528 1.00 0.00 C ATOM 586 O VAL B 18 1.799 4.583 -5.311 1.00 0.00 O ATOM 587 CB VAL B 18 -0.127 2.074 -4.153 1.00 0.00 C ATOM 588 CG1 VAL B 18 -0.041 2.622 -2.726 1.00 0.00 C ATOM 589 CG2 VAL B 18 -1.257 2.784 -4.901 1.00 0.00 C ATOM 0 H VAL B 18 1.809 0.505 -3.916 1.00 0.00 H new ATOM 0 HA VAL B 18 0.992 2.291 -5.968 1.00 0.00 H new ATOM 0 HB VAL B 18 -0.325 1.003 -4.107 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.988 2.452 -2.213 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.759 2.113 -2.188 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.167 3.691 -2.759 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.198 2.625 -4.375 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -1.045 3.852 -4.951 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.334 2.382 -5.911 1.00 0.00 H new ATOM 599 N CYS B 19 2.352 3.770 -3.352 1.00 0.00 N ATOM 600 CA CYS B 19 2.982 5.058 -2.949 1.00 0.00 C ATOM 601 C CYS B 19 3.660 4.879 -1.595 1.00 0.00 C ATOM 602 O CYS B 19 3.730 5.789 -0.799 1.00 0.00 O ATOM 603 CB CYS B 19 1.921 6.160 -2.849 1.00 0.00 C ATOM 604 SG CYS B 19 2.674 7.754 -3.273 1.00 0.00 S ATOM 0 H CYS B 19 2.389 3.029 -2.652 1.00 0.00 H new ATOM 0 HA CYS B 19 3.718 5.347 -3.699 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.092 5.945 -3.523 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.510 6.195 -1.840 1.00 0.00 H new ATOM 609 N GLY B 20 4.163 3.711 -1.320 1.00 0.00 N ATOM 610 CA GLY B 20 4.829 3.505 -0.002 1.00 0.00 C ATOM 611 C GLY B 20 6.336 3.338 -0.206 1.00 0.00 C ATOM 612 O GLY B 20 7.123 3.598 0.680 1.00 0.00 O ATOM 0 H GLY B 20 4.144 2.900 -1.938 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.633 4.355 0.652 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.419 2.623 0.490 1.00 0.00 H new ATOM 616 N GLU B 21 6.746 2.910 -1.366 1.00 0.00 N ATOM 617 CA GLU B 21 8.203 2.732 -1.621 1.00 0.00 C ATOM 618 C GLU B 21 8.939 4.034 -1.297 1.00 0.00 C ATOM 619 O GLU B 21 9.955 4.034 -0.631 1.00 0.00 O ATOM 620 CB GLU B 21 8.422 2.375 -3.093 1.00 0.00 C ATOM 621 CG GLU B 21 9.843 1.839 -3.283 1.00 0.00 C ATOM 622 CD GLU B 21 10.714 2.917 -3.930 1.00 0.00 C ATOM 623 OE1 GLU B 21 10.195 3.658 -4.748 1.00 0.00 O ATOM 624 OE2 GLU B 21 11.885 2.984 -3.595 1.00 0.00 O ATOM 0 H GLU B 21 6.136 2.675 -2.149 1.00 0.00 H new ATOM 0 HA GLU B 21 8.588 1.930 -0.991 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.695 1.627 -3.409 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.267 3.254 -3.718 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.264 1.546 -2.321 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.826 0.947 -3.909 1.00 0.00 H new ATOM 631 N ARG B 22 8.434 5.142 -1.765 1.00 0.00 N ATOM 632 CA ARG B 22 9.102 6.440 -1.489 1.00 0.00 C ATOM 633 C ARG B 22 8.700 6.943 -0.101 1.00 0.00 C ATOM 634 O ARG B 22 9.497 7.510 0.620 1.00 0.00 O ATOM 635 CB ARG B 22 8.682 7.464 -2.545 1.00 0.00 C ATOM 636 CG ARG B 22 9.330 8.815 -2.234 1.00 0.00 C ATOM 637 CD ARG B 22 10.225 9.232 -3.401 1.00 0.00 C ATOM 638 NE ARG B 22 11.592 8.673 -3.203 1.00 0.00 N ATOM 639 CZ ARG B 22 12.453 8.693 -4.184 1.00 0.00 C ATOM 640 NH1 ARG B 22 13.180 9.757 -4.391 1.00 0.00 N ATOM 641 NH2 ARG B 22 12.588 7.650 -4.956 1.00 0.00 N ATOM 0 H ARG B 22 7.585 5.202 -2.328 1.00 0.00 H new ATOM 0 HA ARG B 22 10.183 6.304 -1.523 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.983 7.124 -3.536 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.597 7.564 -2.558 1.00 0.00 H new ATOM 0 HG2 ARG B 22 8.561 9.569 -2.064 1.00 0.00 H new ATOM 0 HG3 ARG B 22 9.917 8.747 -1.318 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.806 8.873 -4.341 1.00 0.00 H new ATOM 0 HD3 ARG B 22 10.271 10.319 -3.468 1.00 0.00 H new ATOM 0 HE ARG B 22 11.855 8.275 -2.301 1.00 0.00 H new ATOM 0 HH11 ARG B 22 13.075 10.572 -3.787 1.00 0.00 H new ATOM 0 HH12 ARG B 22 13.853 9.774 -5.157 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.021 6.818 -4.793 1.00 0.00 H new ATOM 0 HH22 ARG B 22 13.261 7.666 -5.722 1.00 0.00 H new ATOM 655 N GLY B 23 7.468 6.745 0.276 1.00 0.00 N ATOM 656 CA GLY B 23 7.012 7.214 1.615 1.00 0.00 C ATOM 657 C GLY B 23 7.621 6.332 2.707 1.00 0.00 C ATOM 658 O GLY B 23 7.789 6.751 3.835 1.00 0.00 O ATOM 0 H GLY B 23 6.756 6.278 -0.286 1.00 0.00 H new ATOM 0 HA2 GLY B 23 7.307 8.252 1.767 1.00 0.00 H new ATOM 0 HA3 GLY B 23 5.924 7.180 1.672 1.00 0.00 H new ATOM 662 N PHE B 24 7.953 5.112 2.382 1.00 0.00 N ATOM 663 CA PHE B 24 8.549 4.206 3.404 1.00 0.00 C ATOM 664 C PHE B 24 10.072 4.208 3.260 1.00 0.00 C ATOM 665 O PHE B 24 10.611 3.796 2.252 1.00 0.00 O ATOM 666 CB PHE B 24 8.020 2.783 3.199 1.00 0.00 C ATOM 667 CG PHE B 24 6.568 2.716 3.612 1.00 0.00 C ATOM 668 CD1 PHE B 24 5.626 3.570 3.023 1.00 0.00 C ATOM 669 CD2 PHE B 24 6.164 1.798 4.589 1.00 0.00 C ATOM 670 CE1 PHE B 24 4.283 3.505 3.411 1.00 0.00 C ATOM 671 CE2 PHE B 24 4.821 1.734 4.977 1.00 0.00 C ATOM 672 CZ PHE B 24 3.880 2.587 4.389 1.00 0.00 C ATOM 0 H PHE B 24 7.837 4.704 1.454 1.00 0.00 H new ATOM 0 HA PHE B 24 8.276 4.554 4.400 1.00 0.00 H new ATOM 0 HB2 PHE B 24 8.125 2.493 2.154 1.00 0.00 H new ATOM 0 HB3 PHE B 24 8.608 2.078 3.786 1.00 0.00 H new ATOM 0 HD1 PHE B 24 5.937 4.279 2.269 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.889 1.139 5.043 1.00 0.00 H new ATOM 0 HE1 PHE B 24 3.557 4.163 2.956 1.00 0.00 H new ATOM 0 HE2 PHE B 24 4.510 1.026 5.731 1.00 0.00 H new ATOM 0 HZ PHE B 24 2.844 2.537 4.689 1.00 0.00 H new