USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 347 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 12 SER OG : rot 84:sc= 0.74 USER MOD Set 1.2: A 15 GLN : amide:sc= 1.08 K(o=1.8,f=-4.6!) USER MOD Single : A 1 GLY N :NH3+ -150:sc= 1.25 (180deg=1.13) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.658 K(o=0.66,f=-0.036) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.0638 K(o=0.064,f=-2.5!) USER MOD Single : B 1 PHE N :NH3+ -128:sc= 0.139 (180deg=-0.579) USER MOD Single : B 3 ASN : amide:sc= -0.469 K(o=-0.47,f=-2.8) USER MOD Single : B 4 GLN : amide:sc= 0.44 K(o=0.44,f=-3.1!) USER MOD Single : B 5 HIS : no HD1:sc= -0.0254 X(o=-0.025,f=-0.016) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0.467 K(o=0.47,f=-2.3!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 167:sc= -0.522 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.386 26.207 -12.384 1.00 0.00 N ATOM 2 CA GLY A 1 -22.483 25.196 -11.315 1.00 0.00 C ATOM 3 C GLY A 1 -22.771 23.841 -11.925 1.00 0.00 C ATOM 4 O GLY A 1 -23.520 23.787 -12.894 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.730 26.959 -12.092 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.034 25.759 -13.254 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.326 26.616 -12.561 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.553 25.161 -10.748 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.273 25.467 -10.615 1.00 0.00 H new ATOM 10 N ILE A 2 -22.167 22.774 -11.390 1.00 0.00 N ATOM 11 CA ILE A 2 -22.083 21.443 -12.030 1.00 0.00 C ATOM 12 C ILE A 2 -23.428 20.887 -12.534 1.00 0.00 C ATOM 13 O ILE A 2 -23.549 20.528 -13.702 1.00 0.00 O ATOM 14 CB ILE A 2 -21.341 20.460 -11.084 1.00 0.00 C ATOM 15 CG1 ILE A 2 -21.151 19.053 -11.687 1.00 0.00 C ATOM 16 CG2 ILE A 2 -22.013 20.297 -9.704 1.00 0.00 C ATOM 17 CD1 ILE A 2 -20.250 19.033 -12.926 1.00 0.00 C ATOM 0 H ILE A 2 -21.710 22.806 -10.479 1.00 0.00 H new ATOM 0 HA ILE A 2 -21.504 21.564 -12.945 1.00 0.00 H new ATOM 0 HB ILE A 2 -20.368 20.934 -10.953 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -20.726 18.396 -10.928 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -22.127 18.645 -11.951 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.438 19.596 -9.100 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -22.051 21.263 -9.201 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -23.026 19.917 -9.835 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -20.162 18.011 -13.295 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -20.684 19.663 -13.702 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -19.262 19.410 -12.663 1.00 0.00 H new ATOM 29 N VAL A 3 -24.463 20.905 -11.689 1.00 0.00 N ATOM 30 CA VAL A 3 -25.782 20.306 -11.970 1.00 0.00 C ATOM 31 C VAL A 3 -26.494 20.877 -13.207 1.00 0.00 C ATOM 32 O VAL A 3 -27.309 20.189 -13.811 1.00 0.00 O ATOM 33 CB VAL A 3 -26.664 20.419 -10.706 1.00 0.00 C ATOM 34 CG1 VAL A 3 -27.001 21.873 -10.333 1.00 0.00 C ATOM 35 CG2 VAL A 3 -27.977 19.641 -10.829 1.00 0.00 C ATOM 0 H VAL A 3 -24.412 21.344 -10.770 1.00 0.00 H new ATOM 0 HA VAL A 3 -25.610 19.259 -12.221 1.00 0.00 H new ATOM 0 HB VAL A 3 -26.054 19.981 -9.916 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -27.622 21.884 -9.437 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -26.079 22.423 -10.142 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -27.541 22.344 -11.155 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -28.556 19.756 -9.912 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -28.551 20.027 -11.671 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -27.760 18.585 -10.991 1.00 0.00 H new ATOM 45 N GLU A 4 -26.185 22.107 -13.633 1.00 0.00 N ATOM 46 CA GLU A 4 -27.032 22.871 -14.564 1.00 0.00 C ATOM 47 C GLU A 4 -27.178 22.259 -15.971 1.00 0.00 C ATOM 48 O GLU A 4 -28.213 22.455 -16.597 1.00 0.00 O ATOM 49 CB GLU A 4 -26.520 24.318 -14.663 1.00 0.00 C ATOM 50 CG GLU A 4 -26.680 25.087 -13.342 1.00 0.00 C ATOM 51 CD GLU A 4 -26.087 26.488 -13.436 1.00 0.00 C ATOM 52 OE1 GLU A 4 -25.003 26.822 -12.961 1.00 0.00 O ATOM 53 OE2 GLU A 4 -26.815 27.371 -14.143 1.00 0.00 O ATOM 0 H GLU A 4 -25.342 22.603 -13.344 1.00 0.00 H new ATOM 0 HA GLU A 4 -28.035 22.840 -14.139 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -25.469 24.310 -14.951 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -27.062 24.839 -15.452 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -27.737 25.155 -13.085 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -26.191 24.537 -12.538 1.00 0.00 H new ATOM 61 N GLN A 5 -26.187 21.507 -16.465 1.00 0.00 N ATOM 62 CA GLN A 5 -26.324 20.726 -17.708 1.00 0.00 C ATOM 63 C GLN A 5 -26.865 19.310 -17.446 1.00 0.00 C ATOM 64 O GLN A 5 -27.641 18.793 -18.246 1.00 0.00 O ATOM 65 CB GLN A 5 -24.982 20.707 -18.459 1.00 0.00 C ATOM 66 CG GLN A 5 -24.720 22.068 -19.134 1.00 0.00 C ATOM 67 CD GLN A 5 -23.285 22.237 -19.627 1.00 0.00 C ATOM 68 OE1 GLN A 5 -22.335 22.112 -18.877 1.00 0.00 O ATOM 69 NE2 GLN A 5 -23.065 22.566 -20.883 1.00 0.00 N ATOM 0 H GLN A 5 -25.273 21.420 -16.021 1.00 0.00 H new ATOM 0 HA GLN A 5 -27.065 21.213 -18.342 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -24.174 20.477 -17.765 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -24.991 19.918 -19.211 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -25.401 22.184 -19.977 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -24.949 22.865 -18.427 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -23.849 22.675 -21.526 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -22.111 22.712 -21.212 1.00 0.00 H new ATOM 78 N CYS A 6 -26.545 18.719 -16.289 1.00 0.00 N ATOM 79 CA CYS A 6 -27.118 17.444 -15.845 1.00 0.00 C ATOM 80 C CYS A 6 -28.651 17.522 -15.631 1.00 0.00 C ATOM 81 O CYS A 6 -29.354 16.521 -15.711 1.00 0.00 O ATOM 82 CB CYS A 6 -26.372 17.001 -14.578 1.00 0.00 C ATOM 83 SG CYS A 6 -26.655 15.268 -14.157 1.00 0.00 S ATOM 0 H CYS A 6 -25.876 19.116 -15.630 1.00 0.00 H new ATOM 0 HA CYS A 6 -26.985 16.697 -16.627 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -25.303 17.165 -14.717 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -26.684 17.627 -13.742 1.00 0.00 H new ATOM 88 N CYS A 7 -29.196 18.729 -15.442 1.00 0.00 N ATOM 89 CA CYS A 7 -30.636 19.002 -15.434 1.00 0.00 C ATOM 90 C CYS A 7 -31.371 18.592 -16.728 1.00 0.00 C ATOM 91 O CYS A 7 -32.585 18.413 -16.675 1.00 0.00 O ATOM 92 CB CYS A 7 -30.837 20.504 -15.193 1.00 0.00 C ATOM 93 SG CYS A 7 -30.470 21.083 -13.516 1.00 0.00 S ATOM 0 H CYS A 7 -28.632 19.564 -15.286 1.00 0.00 H new ATOM 0 HA CYS A 7 -31.070 18.393 -14.641 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -30.208 21.054 -15.894 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -31.871 20.756 -15.427 1.00 0.00 H new ATOM 98 N ALA A 8 -30.676 18.467 -17.869 1.00 0.00 N ATOM 99 CA ALA A 8 -31.256 17.981 -19.127 1.00 0.00 C ATOM 100 C ALA A 8 -31.149 16.450 -19.300 1.00 0.00 C ATOM 101 O ALA A 8 -32.045 15.833 -19.872 1.00 0.00 O ATOM 102 CB ALA A 8 -30.555 18.711 -20.280 1.00 0.00 C ATOM 0 H ALA A 8 -29.686 18.703 -17.943 1.00 0.00 H new ATOM 0 HA ALA A 8 -32.325 18.195 -19.119 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -30.966 18.370 -21.230 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -30.714 19.785 -20.181 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -29.486 18.498 -20.249 1.00 0.00 H new ATOM 108 N SER A 9 -30.072 15.850 -18.780 1.00 0.00 N ATOM 109 CA SER A 9 -29.759 14.418 -18.864 1.00 0.00 C ATOM 110 C SER A 9 -29.056 13.979 -17.580 1.00 0.00 C ATOM 111 O SER A 9 -27.925 14.395 -17.335 1.00 0.00 O ATOM 112 CB SER A 9 -28.837 14.128 -20.057 1.00 0.00 C ATOM 113 OG SER A 9 -29.459 14.438 -21.289 1.00 0.00 O ATOM 0 H SER A 9 -29.363 16.373 -18.266 1.00 0.00 H new ATOM 0 HA SER A 9 -30.691 13.869 -18.996 1.00 0.00 H new ATOM 0 HB2 SER A 9 -27.920 14.708 -19.957 1.00 0.00 H new ATOM 0 HB3 SER A 9 -28.551 13.076 -20.048 1.00 0.00 H new ATOM 0 HG SER A 9 -28.842 14.242 -22.025 1.00 0.00 H new ATOM 119 N VAL A 10 -29.724 13.162 -16.758 1.00 0.00 N ATOM 120 CA VAL A 10 -29.249 12.786 -15.415 1.00 0.00 C ATOM 121 C VAL A 10 -27.984 11.916 -15.430 1.00 0.00 C ATOM 122 O VAL A 10 -27.748 11.134 -16.349 1.00 0.00 O ATOM 123 CB VAL A 10 -30.361 12.138 -14.569 1.00 0.00 C ATOM 124 CG1 VAL A 10 -31.510 13.127 -14.339 1.00 0.00 C ATOM 125 CG2 VAL A 10 -30.921 10.846 -15.178 1.00 0.00 C ATOM 0 H VAL A 10 -30.618 12.738 -17.005 1.00 0.00 H new ATOM 0 HA VAL A 10 -28.966 13.725 -14.938 1.00 0.00 H new ATOM 0 HB VAL A 10 -29.894 11.872 -13.621 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -32.286 12.651 -13.739 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -31.134 14.006 -13.815 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -31.928 13.429 -15.299 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -31.700 10.445 -14.529 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -31.342 11.060 -16.160 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -30.120 10.114 -15.278 1.00 0.00 H new ATOM 135 N CYS A 11 -27.168 12.063 -14.383 1.00 0.00 N ATOM 136 CA CYS A 11 -25.775 11.609 -14.324 1.00 0.00 C ATOM 137 C CYS A 11 -25.518 10.670 -13.130 1.00 0.00 C ATOM 138 O CYS A 11 -26.369 10.501 -12.256 1.00 0.00 O ATOM 139 CB CYS A 11 -24.854 12.844 -14.242 1.00 0.00 C ATOM 140 SG CYS A 11 -25.306 14.247 -15.300 1.00 0.00 S ATOM 0 H CYS A 11 -27.470 12.518 -13.521 1.00 0.00 H new ATOM 0 HA CYS A 11 -25.562 11.036 -15.226 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -24.831 13.187 -13.208 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -23.841 12.534 -14.497 1.00 0.00 H new ATOM 145 N SER A 12 -24.305 10.110 -13.036 1.00 0.00 N ATOM 146 CA SER A 12 -23.859 9.371 -11.842 1.00 0.00 C ATOM 147 C SER A 12 -23.920 10.277 -10.607 1.00 0.00 C ATOM 148 O SER A 12 -23.617 11.465 -10.706 1.00 0.00 O ATOM 149 CB SER A 12 -22.419 8.863 -11.988 1.00 0.00 C ATOM 150 OG SER A 12 -22.199 8.259 -13.244 1.00 0.00 O ATOM 0 H SER A 12 -23.607 10.154 -13.779 1.00 0.00 H new ATOM 0 HA SER A 12 -24.527 8.517 -11.730 1.00 0.00 H new ATOM 0 HB2 SER A 12 -21.726 9.694 -11.859 1.00 0.00 H new ATOM 0 HB3 SER A 12 -22.206 8.144 -11.197 1.00 0.00 H new ATOM 0 HG SER A 12 -21.985 8.949 -13.906 1.00 0.00 H new ATOM 156 N LEU A 13 -24.239 9.743 -9.425 1.00 0.00 N ATOM 157 CA LEU A 13 -24.495 10.575 -8.236 1.00 0.00 C ATOM 158 C LEU A 13 -23.347 11.527 -7.822 1.00 0.00 C ATOM 159 O LEU A 13 -23.631 12.608 -7.319 1.00 0.00 O ATOM 160 CB LEU A 13 -25.025 9.724 -7.061 1.00 0.00 C ATOM 161 CG LEU A 13 -24.371 8.354 -6.792 1.00 0.00 C ATOM 162 CD1 LEU A 13 -22.867 8.433 -6.537 1.00 0.00 C ATOM 163 CD2 LEU A 13 -25.029 7.705 -5.577 1.00 0.00 C ATOM 0 H LEU A 13 -24.327 8.740 -9.261 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.283 11.264 -8.541 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.933 10.319 -6.153 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.089 9.557 -7.226 1.00 0.00 H new ATOM 0 HG LEU A 13 -24.519 7.763 -7.696 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -22.476 7.432 -6.356 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -22.372 8.864 -7.408 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -22.678 9.060 -5.665 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -24.567 6.736 -5.387 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -24.898 8.347 -4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -26.093 7.568 -5.770 1.00 0.00 H new ATOM 175 N TYR A 14 -22.079 11.209 -8.106 1.00 0.00 N ATOM 176 CA TYR A 14 -20.937 12.119 -7.898 1.00 0.00 C ATOM 177 C TYR A 14 -20.757 13.176 -9.009 1.00 0.00 C ATOM 178 O TYR A 14 -20.158 14.220 -8.764 1.00 0.00 O ATOM 179 CB TYR A 14 -19.648 11.301 -7.696 1.00 0.00 C ATOM 180 CG TYR A 14 -19.511 10.060 -8.564 1.00 0.00 C ATOM 181 CD1 TYR A 14 -19.698 8.785 -7.993 1.00 0.00 C ATOM 182 CD2 TYR A 14 -19.211 10.175 -9.935 1.00 0.00 C ATOM 183 CE1 TYR A 14 -19.610 7.628 -8.791 1.00 0.00 C ATOM 184 CE2 TYR A 14 -19.127 9.021 -10.738 1.00 0.00 C ATOM 185 CZ TYR A 14 -19.324 7.746 -10.168 1.00 0.00 C ATOM 186 OH TYR A 14 -19.232 6.642 -10.951 1.00 0.00 O ATOM 0 H TYR A 14 -21.809 10.304 -8.491 1.00 0.00 H new ATOM 0 HA TYR A 14 -21.158 12.691 -6.997 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -18.794 11.951 -7.886 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -19.592 10.998 -6.650 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -19.910 8.695 -6.938 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -19.045 11.149 -10.371 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -19.761 6.653 -8.351 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -18.911 9.113 -11.792 1.00 0.00 H new ATOM 0 HH TYR A 14 -19.030 6.910 -11.872 1.00 0.00 H new ATOM 196 N GLN A 15 -21.285 12.942 -10.218 1.00 0.00 N ATOM 197 CA GLN A 15 -21.399 13.954 -11.284 1.00 0.00 C ATOM 198 C GLN A 15 -22.579 14.910 -11.016 1.00 0.00 C ATOM 199 O GLN A 15 -22.489 16.098 -11.309 1.00 0.00 O ATOM 200 CB GLN A 15 -21.583 13.266 -12.655 1.00 0.00 C ATOM 201 CG GLN A 15 -20.373 12.434 -13.124 1.00 0.00 C ATOM 202 CD GLN A 15 -20.701 11.433 -14.237 1.00 0.00 C ATOM 203 OE1 GLN A 15 -21.761 10.825 -14.293 1.00 0.00 O ATOM 204 NE2 GLN A 15 -19.786 11.175 -15.146 1.00 0.00 N ATOM 0 H GLN A 15 -21.652 12.030 -10.490 1.00 0.00 H new ATOM 0 HA GLN A 15 -20.479 14.538 -11.295 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -22.457 12.616 -12.606 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -21.795 14.029 -13.404 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -19.594 13.110 -13.475 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -19.964 11.893 -12.271 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -18.893 11.667 -15.124 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -19.970 10.483 -15.873 1.00 0.00 H new ATOM 213 N LEU A 16 -23.671 14.395 -10.439 1.00 0.00 N ATOM 214 CA LEU A 16 -24.841 15.171 -10.012 1.00 0.00 C ATOM 215 C LEU A 16 -24.528 16.023 -8.763 1.00 0.00 C ATOM 216 O LEU A 16 -24.833 17.216 -8.722 1.00 0.00 O ATOM 217 CB LEU A 16 -25.992 14.156 -9.811 1.00 0.00 C ATOM 218 CG LEU A 16 -27.420 14.669 -9.531 1.00 0.00 C ATOM 219 CD1 LEU A 16 -27.597 15.301 -8.152 1.00 0.00 C ATOM 220 CD2 LEU A 16 -27.894 15.664 -10.587 1.00 0.00 C ATOM 0 H LEU A 16 -23.768 13.397 -10.251 1.00 0.00 H new ATOM 0 HA LEU A 16 -25.138 15.904 -10.762 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -26.038 13.534 -10.705 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -25.711 13.504 -8.984 1.00 0.00 H new ATOM 0 HG LEU A 16 -28.033 13.768 -9.567 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -28.628 15.635 -8.035 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -27.364 14.565 -7.382 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -26.925 16.154 -8.054 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -28.904 15.996 -10.347 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -27.224 16.523 -10.604 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -27.893 15.184 -11.566 1.00 0.00 H new ATOM 232 N GLU A 17 -23.869 15.426 -7.762 1.00 0.00 N ATOM 233 CA GLU A 17 -23.526 16.036 -6.474 1.00 0.00 C ATOM 234 C GLU A 17 -22.067 15.756 -6.078 1.00 0.00 C ATOM 235 O GLU A 17 -21.750 14.764 -5.426 1.00 0.00 O ATOM 236 CB GLU A 17 -24.514 15.549 -5.392 1.00 0.00 C ATOM 237 CG GLU A 17 -25.704 16.504 -5.227 1.00 0.00 C ATOM 238 CD GLU A 17 -25.371 17.743 -4.396 1.00 0.00 C ATOM 239 OE1 GLU A 17 -24.276 18.001 -3.893 1.00 0.00 O ATOM 240 OE2 GLU A 17 -26.386 18.621 -4.273 1.00 0.00 O ATOM 0 H GLU A 17 -23.546 14.461 -7.832 1.00 0.00 H new ATOM 0 HA GLU A 17 -23.615 17.118 -6.568 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -24.880 14.557 -5.656 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -23.991 15.454 -4.440 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -26.049 16.817 -6.212 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -26.528 15.969 -4.755 1.00 0.00 H new ATOM 248 N ASN A 18 -21.186 16.716 -6.379 1.00 0.00 N ATOM 249 CA ASN A 18 -19.806 16.761 -5.871 1.00 0.00 C ATOM 250 C ASN A 18 -19.742 17.023 -4.341 1.00 0.00 C ATOM 251 O ASN A 18 -18.671 16.909 -3.750 1.00 0.00 O ATOM 252 CB ASN A 18 -19.069 17.856 -6.683 1.00 0.00 C ATOM 253 CG ASN A 18 -17.540 17.830 -6.693 1.00 0.00 C ATOM 254 OD1 ASN A 18 -16.926 18.451 -7.542 1.00 0.00 O ATOM 255 ND2 ASN A 18 -16.867 17.149 -5.796 1.00 0.00 N ATOM 0 H ASN A 18 -21.414 17.498 -6.993 1.00 0.00 H new ATOM 0 HA ASN A 18 -19.323 15.793 -6.003 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -19.412 17.794 -7.716 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -19.385 18.826 -6.300 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -15.847 17.146 -5.818 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -17.364 16.623 -5.077 1.00 0.00 H new ATOM 262 N TYR A 19 -20.859 17.413 -3.703 1.00 0.00 N ATOM 263 CA TYR A 19 -20.866 17.984 -2.346 1.00 0.00 C ATOM 264 C TYR A 19 -21.645 17.166 -1.307 1.00 0.00 C ATOM 265 O TYR A 19 -21.042 16.605 -0.401 1.00 0.00 O ATOM 266 CB TYR A 19 -21.348 19.445 -2.392 1.00 0.00 C ATOM 267 CG TYR A 19 -20.697 20.293 -3.469 1.00 0.00 C ATOM 268 CD1 TYR A 19 -19.306 20.513 -3.444 1.00 0.00 C ATOM 269 CD2 TYR A 19 -21.477 20.827 -4.514 1.00 0.00 C ATOM 270 CE1 TYR A 19 -18.690 21.259 -4.466 1.00 0.00 C ATOM 271 CE2 TYR A 19 -20.865 21.580 -5.533 1.00 0.00 C ATOM 272 CZ TYR A 19 -19.471 21.793 -5.514 1.00 0.00 C ATOM 273 OH TYR A 19 -18.882 22.491 -6.518 1.00 0.00 O ATOM 0 H TYR A 19 -21.788 17.340 -4.118 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.834 17.948 -1.999 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -22.427 19.453 -2.545 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -21.160 19.906 -1.422 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -18.711 20.108 -2.639 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -22.544 20.658 -4.533 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -17.623 21.423 -4.449 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -21.463 21.995 -6.330 1.00 0.00 H new ATOM 0 HH TYR A 19 -19.565 22.786 -7.156 1.00 0.00 H new ATOM 283 N CYS A 20 -22.977 17.128 -1.392 1.00 0.00 N ATOM 284 CA CYS A 20 -23.838 16.680 -0.288 1.00 0.00 C ATOM 285 C CYS A 20 -24.411 15.256 -0.463 1.00 0.00 C ATOM 286 O CYS A 20 -25.313 14.900 0.293 1.00 0.00 O ATOM 287 CB CYS A 20 -24.953 17.720 -0.072 1.00 0.00 C ATOM 288 SG CYS A 20 -24.415 19.427 0.283 1.00 0.00 S ATOM 0 H CYS A 20 -23.492 17.407 -2.227 1.00 0.00 H new ATOM 0 HA CYS A 20 -23.212 16.608 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -25.580 17.738 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -25.581 17.381 0.752 1.00 0.00 H new ATOM 293 N ASN A 21 -23.933 14.482 -1.454 1.00 0.00 N ATOM 294 CA ASN A 21 -24.511 13.207 -1.938 1.00 0.00 C ATOM 295 C ASN A 21 -24.932 12.229 -0.835 1.00 0.00 C ATOM 296 O ASN A 21 -24.054 11.624 -0.180 1.00 0.00 O ATOM 297 CB ASN A 21 -23.536 12.535 -2.934 1.00 0.00 C ATOM 298 CG ASN A 21 -23.881 11.077 -3.244 1.00 0.00 C ATOM 299 OD1 ASN A 21 -25.017 10.684 -3.477 1.00 0.00 O ATOM 300 ND2 ASN A 21 -22.899 10.206 -3.239 1.00 0.00 N ATOM 301 OXT ASN A 21 -26.145 11.943 -0.742 1.00 0.00 O ATOM 0 H ASN A 21 -23.090 14.739 -1.968 1.00 0.00 H new ATOM 0 HA ASN A 21 -25.442 13.471 -2.440 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -23.532 13.104 -3.864 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -22.526 12.581 -2.527 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -23.089 9.222 -3.427 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -21.946 10.513 -3.047 1.00 0.00 H new ATOM 309 N PHE B 1 -25.767 9.993 1.068 1.00 0.00 N ATOM 310 CA PHE B 1 -25.763 9.107 -0.109 1.00 0.00 C ATOM 311 C PHE B 1 -27.158 9.116 -0.713 1.00 0.00 C ATOM 312 O PHE B 1 -28.111 9.056 0.057 1.00 0.00 O ATOM 313 CB PHE B 1 -25.257 7.706 0.262 1.00 0.00 C ATOM 314 CG PHE B 1 -25.630 6.587 -0.694 1.00 0.00 C ATOM 315 CD1 PHE B 1 -24.883 6.360 -1.866 1.00 0.00 C ATOM 316 CD2 PHE B 1 -26.721 5.750 -0.390 1.00 0.00 C ATOM 317 CE1 PHE B 1 -25.224 5.297 -2.723 1.00 0.00 C ATOM 318 CE2 PHE B 1 -27.064 4.693 -1.249 1.00 0.00 C ATOM 319 CZ PHE B 1 -26.314 4.463 -2.414 1.00 0.00 C ATOM 0 H1 PHE B 1 -24.987 10.676 0.991 1.00 0.00 H new ATOM 0 H2 PHE B 1 -26.671 10.504 1.114 1.00 0.00 H new ATOM 0 H3 PHE B 1 -25.646 9.425 1.931 1.00 0.00 H new ATOM 0 HA PHE B 1 -25.067 9.467 -0.867 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -24.170 7.743 0.340 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -25.639 7.454 1.251 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -24.048 7.002 -2.107 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -27.296 5.922 0.508 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -24.648 5.121 -3.619 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -27.905 4.057 -1.014 1.00 0.00 H new ATOM 0 HZ PHE B 1 -26.574 3.647 -3.072 1.00 0.00 H new ATOM 331 N VAL B 2 -27.257 9.204 -2.047 1.00 0.00 N ATOM 332 CA VAL B 2 -28.498 9.389 -2.831 1.00 0.00 C ATOM 333 C VAL B 2 -29.299 10.638 -2.439 1.00 0.00 C ATOM 334 O VAL B 2 -30.425 10.575 -1.949 1.00 0.00 O ATOM 335 CB VAL B 2 -29.360 8.114 -3.022 1.00 0.00 C ATOM 336 CG1 VAL B 2 -28.594 7.082 -3.859 1.00 0.00 C ATOM 337 CG2 VAL B 2 -29.877 7.414 -1.760 1.00 0.00 C ATOM 0 H VAL B 2 -26.433 9.146 -2.645 1.00 0.00 H new ATOM 0 HA VAL B 2 -28.134 9.592 -3.838 1.00 0.00 H new ATOM 0 HB VAL B 2 -30.252 8.496 -3.520 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -29.207 6.190 -3.988 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -28.361 7.506 -4.836 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -27.668 6.815 -3.349 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -30.463 6.540 -2.043 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -29.033 7.101 -1.146 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -30.503 8.103 -1.193 1.00 0.00 H new ATOM 347 N ASN B 3 -28.715 11.808 -2.724 1.00 0.00 N ATOM 348 CA ASN B 3 -29.466 13.066 -2.822 1.00 0.00 C ATOM 349 C ASN B 3 -30.641 12.970 -3.814 1.00 0.00 C ATOM 350 O ASN B 3 -30.611 12.197 -4.771 1.00 0.00 O ATOM 351 CB ASN B 3 -28.520 14.218 -3.226 1.00 0.00 C ATOM 352 CG ASN B 3 -27.729 14.842 -2.089 1.00 0.00 C ATOM 353 OD1 ASN B 3 -27.130 15.894 -2.244 1.00 0.00 O ATOM 354 ND2 ASN B 3 -27.702 14.253 -0.924 1.00 0.00 N ATOM 0 H ASN B 3 -27.714 11.910 -2.892 1.00 0.00 H new ATOM 0 HA ASN B 3 -29.890 13.269 -1.838 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -27.818 13.844 -3.972 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -29.110 14.998 -3.706 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -27.183 14.672 -0.152 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -28.200 13.374 -0.786 1.00 0.00 H new ATOM 361 N GLN B 4 -31.672 13.787 -3.583 1.00 0.00 N ATOM 362 CA GLN B 4 -32.916 13.771 -4.354 1.00 0.00 C ATOM 363 C GLN B 4 -32.708 14.106 -5.847 1.00 0.00 C ATOM 364 O GLN B 4 -31.954 15.013 -6.190 1.00 0.00 O ATOM 365 CB GLN B 4 -33.921 14.714 -3.665 1.00 0.00 C ATOM 366 CG GLN B 4 -35.323 14.746 -4.291 1.00 0.00 C ATOM 367 CD GLN B 4 -35.949 13.359 -4.363 1.00 0.00 C ATOM 368 OE1 GLN B 4 -35.939 12.712 -5.394 1.00 0.00 O ATOM 369 NE2 GLN B 4 -36.454 12.828 -3.272 1.00 0.00 N ATOM 0 H GLN B 4 -31.665 14.489 -2.843 1.00 0.00 H new ATOM 0 HA GLN B 4 -33.317 12.758 -4.363 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -34.014 14.419 -2.620 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -33.513 15.725 -3.676 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -35.966 15.404 -3.706 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -35.262 15.169 -5.294 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -36.467 13.363 -2.403 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -36.833 11.881 -3.294 1.00 0.00 H new ATOM 378 N HIS B 5 -33.454 13.407 -6.707 1.00 0.00 N ATOM 379 CA HIS B 5 -33.366 13.380 -8.178 1.00 0.00 C ATOM 380 C HIS B 5 -33.705 14.705 -8.891 1.00 0.00 C ATOM 381 O HIS B 5 -33.457 14.858 -10.085 1.00 0.00 O ATOM 382 CB HIS B 5 -34.339 12.272 -8.625 1.00 0.00 C ATOM 383 CG HIS B 5 -34.303 11.917 -10.088 1.00 0.00 C ATOM 384 ND1 HIS B 5 -33.425 11.004 -10.672 1.00 0.00 N ATOM 385 CD2 HIS B 5 -35.135 12.409 -11.052 1.00 0.00 C ATOM 386 CE1 HIS B 5 -33.741 10.972 -11.973 1.00 0.00 C ATOM 387 NE2 HIS B 5 -34.760 11.810 -12.233 1.00 0.00 N ATOM 0 H HIS B 5 -34.197 12.794 -6.370 1.00 0.00 H new ATOM 0 HA HIS B 5 -32.328 13.200 -8.458 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -34.125 11.373 -8.047 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -35.353 12.581 -8.371 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -35.930 13.127 -10.915 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -33.246 10.358 -12.711 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -35.182 11.973 -13.147 1.00 0.00 H new ATOM 395 N LEU B 6 -34.319 15.667 -8.201 1.00 0.00 N ATOM 396 CA LEU B 6 -34.790 16.907 -8.819 1.00 0.00 C ATOM 397 C LEU B 6 -33.638 17.874 -9.135 1.00 0.00 C ATOM 398 O LEU B 6 -32.837 18.192 -8.268 1.00 0.00 O ATOM 399 CB LEU B 6 -35.833 17.587 -7.911 1.00 0.00 C ATOM 400 CG LEU B 6 -37.097 16.756 -7.619 1.00 0.00 C ATOM 401 CD1 LEU B 6 -38.016 17.551 -6.691 1.00 0.00 C ATOM 402 CD2 LEU B 6 -37.886 16.419 -8.888 1.00 0.00 C ATOM 0 H LEU B 6 -34.504 15.609 -7.200 1.00 0.00 H new ATOM 0 HA LEU B 6 -35.255 16.644 -9.769 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -35.356 17.837 -6.963 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -36.135 18.526 -8.374 1.00 0.00 H new ATOM 0 HG LEU B 6 -36.768 15.823 -7.162 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -38.913 16.968 -6.480 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -37.494 17.764 -5.758 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -38.297 18.488 -7.172 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -38.766 15.833 -8.624 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -38.198 17.341 -9.378 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -37.256 15.843 -9.566 1.00 0.00 H new ATOM 414 N CYS B 7 -33.646 18.459 -10.335 1.00 0.00 N ATOM 415 CA CYS B 7 -32.941 19.720 -10.613 1.00 0.00 C ATOM 416 C CYS B 7 -33.585 20.921 -9.871 1.00 0.00 C ATOM 417 O CYS B 7 -32.924 21.912 -9.568 1.00 0.00 O ATOM 418 CB CYS B 7 -32.960 19.925 -12.138 1.00 0.00 C ATOM 419 SG CYS B 7 -32.309 21.505 -12.749 1.00 0.00 S ATOM 0 H CYS B 7 -34.139 18.076 -11.142 1.00 0.00 H new ATOM 0 HA CYS B 7 -31.916 19.663 -10.247 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -32.388 19.119 -12.598 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -33.989 19.823 -12.483 1.00 0.00 H new ATOM 424 N GLY B 8 -34.897 20.853 -9.600 1.00 0.00 N ATOM 425 CA GLY B 8 -35.699 21.965 -9.078 1.00 0.00 C ATOM 426 C GLY B 8 -35.382 22.362 -7.631 1.00 0.00 C ATOM 427 O GLY B 8 -34.984 21.530 -6.821 1.00 0.00 O ATOM 0 H GLY B 8 -35.441 20.002 -9.742 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -35.551 22.834 -9.719 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -36.753 21.696 -9.144 1.00 0.00 H new ATOM 431 N SER B 9 -35.623 23.639 -7.306 1.00 0.00 N ATOM 432 CA SER B 9 -35.233 24.320 -6.053 1.00 0.00 C ATOM 433 C SER B 9 -35.395 23.501 -4.762 1.00 0.00 C ATOM 434 O SER B 9 -34.541 23.580 -3.879 1.00 0.00 O ATOM 435 CB SER B 9 -36.056 25.613 -5.945 1.00 0.00 C ATOM 436 OG SER B 9 -35.876 26.269 -4.707 1.00 0.00 O ATOM 0 H SER B 9 -36.122 24.263 -7.941 1.00 0.00 H new ATOM 0 HA SER B 9 -34.161 24.500 -6.127 1.00 0.00 H new ATOM 0 HB2 SER B 9 -35.774 26.287 -6.754 1.00 0.00 H new ATOM 0 HB3 SER B 9 -37.112 25.379 -6.078 1.00 0.00 H new ATOM 0 HG SER B 9 -36.418 27.085 -4.687 1.00 0.00 H new ATOM 442 N HIS B 10 -36.446 22.684 -4.658 1.00 0.00 N ATOM 443 CA HIS B 10 -36.813 21.906 -3.473 1.00 0.00 C ATOM 444 C HIS B 10 -35.659 21.128 -2.829 1.00 0.00 C ATOM 445 O HIS B 10 -35.558 21.137 -1.603 1.00 0.00 O ATOM 446 CB HIS B 10 -37.955 20.952 -3.856 1.00 0.00 C ATOM 447 CG HIS B 10 -39.136 21.650 -4.488 1.00 0.00 C ATOM 448 ND1 HIS B 10 -39.161 22.191 -5.779 1.00 0.00 N ATOM 449 CD2 HIS B 10 -40.329 21.902 -3.878 1.00 0.00 C ATOM 450 CE1 HIS B 10 -40.375 22.746 -5.916 1.00 0.00 C ATOM 451 NE2 HIS B 10 -41.095 22.591 -4.791 1.00 0.00 N ATOM 0 H HIS B 10 -37.093 22.541 -5.433 1.00 0.00 H new ATOM 0 HA HIS B 10 -37.124 22.619 -2.710 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -37.574 20.201 -4.548 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -38.290 20.423 -2.964 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -40.616 21.617 -2.877 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -40.725 23.247 -6.806 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -42.046 22.927 -4.640 1.00 0.00 H new ATOM 459 N LEU B 11 -34.759 20.498 -3.602 1.00 0.00 N ATOM 460 CA LEU B 11 -33.650 19.743 -2.998 1.00 0.00 C ATOM 461 C LEU B 11 -32.559 20.646 -2.404 1.00 0.00 C ATOM 462 O LEU B 11 -32.031 20.326 -1.343 1.00 0.00 O ATOM 463 CB LEU B 11 -33.148 18.610 -3.923 1.00 0.00 C ATOM 464 CG LEU B 11 -32.056 18.840 -4.989 1.00 0.00 C ATOM 465 CD1 LEU B 11 -32.368 20.004 -5.921 1.00 0.00 C ATOM 466 CD2 LEU B 11 -30.646 19.000 -4.422 1.00 0.00 C ATOM 0 H LEU B 11 -34.775 20.495 -4.622 1.00 0.00 H new ATOM 0 HA LEU B 11 -34.045 19.225 -2.124 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -32.788 17.812 -3.274 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -34.022 18.224 -4.448 1.00 0.00 H new ATOM 0 HG LEU B 11 -32.069 17.916 -5.567 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -31.563 20.114 -6.647 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -33.305 19.810 -6.444 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -32.460 20.921 -5.339 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -29.941 19.157 -5.238 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -30.619 19.857 -3.749 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -30.370 18.100 -3.873 1.00 0.00 H new ATOM 478 N VAL B 12 -32.261 21.804 -3.004 1.00 0.00 N ATOM 479 CA VAL B 12 -31.293 22.755 -2.430 1.00 0.00 C ATOM 480 C VAL B 12 -31.918 23.578 -1.305 1.00 0.00 C ATOM 481 O VAL B 12 -31.219 23.945 -0.369 1.00 0.00 O ATOM 482 CB VAL B 12 -30.609 23.643 -3.484 1.00 0.00 C ATOM 483 CG1 VAL B 12 -29.780 22.809 -4.467 1.00 0.00 C ATOM 484 CG2 VAL B 12 -31.555 24.547 -4.281 1.00 0.00 C ATOM 0 H VAL B 12 -32.674 22.108 -3.886 1.00 0.00 H new ATOM 0 HA VAL B 12 -30.496 22.152 -1.996 1.00 0.00 H new ATOM 0 HB VAL B 12 -29.966 24.298 -2.896 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -29.311 23.468 -5.198 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -29.009 22.264 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -30.430 22.101 -4.981 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -30.980 25.133 -4.998 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -32.282 23.934 -4.814 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -32.077 25.218 -3.599 1.00 0.00 H new ATOM 494 N GLU B 13 -33.238 23.778 -1.332 1.00 0.00 N ATOM 495 CA GLU B 13 -34.001 24.336 -0.218 1.00 0.00 C ATOM 496 C GLU B 13 -34.000 23.406 1.009 1.00 0.00 C ATOM 497 O GLU B 13 -33.972 23.889 2.136 1.00 0.00 O ATOM 498 CB GLU B 13 -35.424 24.647 -0.718 1.00 0.00 C ATOM 499 CG GLU B 13 -36.319 25.354 0.313 1.00 0.00 C ATOM 500 CD GLU B 13 -35.846 26.760 0.677 1.00 0.00 C ATOM 501 OE1 GLU B 13 -34.850 27.321 0.241 1.00 0.00 O ATOM 502 OE2 GLU B 13 -36.641 27.408 1.547 1.00 0.00 O ATOM 0 H GLU B 13 -33.814 23.552 -2.143 1.00 0.00 H new ATOM 0 HA GLU B 13 -33.529 25.258 0.123 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -35.355 25.271 -1.609 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -35.903 23.715 -1.018 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -37.334 25.412 -0.080 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -36.362 24.749 1.219 1.00 0.00 H new ATOM 510 N ALA B 14 -33.975 22.083 0.812 1.00 0.00 N ATOM 511 CA ALA B 14 -33.741 21.116 1.886 1.00 0.00 C ATOM 512 C ALA B 14 -32.264 21.085 2.332 1.00 0.00 C ATOM 513 O ALA B 14 -31.970 21.262 3.516 1.00 0.00 O ATOM 514 CB ALA B 14 -34.227 19.738 1.421 1.00 0.00 C ATOM 0 H ALA B 14 -34.117 21.653 -0.102 1.00 0.00 H new ATOM 0 HA ALA B 14 -34.307 21.420 2.767 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -34.059 19.007 2.212 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -35.292 19.786 1.192 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -33.677 19.440 0.529 1.00 0.00 H new ATOM 520 N LEU B 15 -31.319 20.906 1.395 1.00 0.00 N ATOM 521 CA LEU B 15 -29.873 20.855 1.678 1.00 0.00 C ATOM 522 C LEU B 15 -29.315 22.153 2.285 1.00 0.00 C ATOM 523 O LEU B 15 -28.275 22.096 2.939 1.00 0.00 O ATOM 524 CB LEU B 15 -29.086 20.462 0.417 1.00 0.00 C ATOM 525 CG LEU B 15 -29.312 19.021 -0.079 1.00 0.00 C ATOM 526 CD1 LEU B 15 -28.589 18.856 -1.412 1.00 0.00 C ATOM 527 CD2 LEU B 15 -28.783 17.960 0.891 1.00 0.00 C ATOM 0 H LEU B 15 -31.539 20.791 0.406 1.00 0.00 H new ATOM 0 HA LEU B 15 -29.742 20.086 2.440 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -29.351 21.150 -0.386 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -28.023 20.598 0.616 1.00 0.00 H new ATOM 0 HG LEU B 15 -30.388 18.871 -0.170 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -28.736 17.841 -1.782 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -28.990 19.567 -2.134 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -27.524 19.041 -1.274 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -28.973 16.967 0.483 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -27.710 18.096 1.030 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -29.289 18.061 1.851 1.00 0.00 H new ATOM 539 N TYR B 16 -30.043 23.269 2.165 1.00 0.00 N ATOM 540 CA TYR B 16 -29.841 24.516 2.910 1.00 0.00 C ATOM 541 C TYR B 16 -29.526 24.239 4.387 1.00 0.00 C ATOM 542 O TYR B 16 -28.538 24.758 4.910 1.00 0.00 O ATOM 543 CB TYR B 16 -31.126 25.364 2.758 1.00 0.00 C ATOM 544 CG TYR B 16 -31.113 26.826 3.185 1.00 0.00 C ATOM 545 CD1 TYR B 16 -30.719 27.225 4.482 1.00 0.00 C ATOM 546 CD2 TYR B 16 -31.567 27.803 2.273 1.00 0.00 C ATOM 547 CE1 TYR B 16 -30.746 28.584 4.849 1.00 0.00 C ATOM 548 CE2 TYR B 16 -31.601 29.162 2.638 1.00 0.00 C ATOM 549 CZ TYR B 16 -31.190 29.555 3.927 1.00 0.00 C ATOM 550 OH TYR B 16 -31.240 30.865 4.284 1.00 0.00 O ATOM 0 H TYR B 16 -30.826 23.330 1.515 1.00 0.00 H new ATOM 0 HA TYR B 16 -28.984 25.058 2.510 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -31.416 25.333 1.708 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -31.915 24.866 3.321 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -30.395 26.483 5.196 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -31.891 27.505 1.287 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -30.427 28.883 5.836 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -31.942 29.903 1.930 1.00 0.00 H new ATOM 0 HH TYR B 16 -31.568 31.397 3.529 1.00 0.00 H new ATOM 560 N LEU B 17 -30.350 23.391 5.020 1.00 0.00 N ATOM 561 CA LEU B 17 -30.207 22.926 6.403 1.00 0.00 C ATOM 562 C LEU B 17 -29.636 21.500 6.472 1.00 0.00 C ATOM 563 O LEU B 17 -28.775 21.215 7.296 1.00 0.00 O ATOM 564 CB LEU B 17 -31.572 22.975 7.125 1.00 0.00 C ATOM 565 CG LEU B 17 -32.332 24.316 7.029 1.00 0.00 C ATOM 566 CD1 LEU B 17 -33.432 24.261 5.965 1.00 0.00 C ATOM 567 CD2 LEU B 17 -33.016 24.656 8.355 1.00 0.00 C ATOM 0 H LEU B 17 -31.169 22.995 4.560 1.00 0.00 H new ATOM 0 HA LEU B 17 -29.503 23.594 6.900 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -32.207 22.189 6.717 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -31.414 22.743 8.178 1.00 0.00 H new ATOM 0 HG LEU B 17 -31.588 25.070 6.771 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -33.947 25.221 5.924 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -32.988 24.046 4.993 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -34.146 23.477 6.220 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -33.544 25.605 8.259 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -33.727 23.870 8.610 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -32.266 24.736 9.142 1.00 0.00 H new ATOM 579 N VAL B 18 -30.097 20.592 5.602 1.00 0.00 N ATOM 580 CA VAL B 18 -29.750 19.158 5.657 1.00 0.00 C ATOM 581 C VAL B 18 -28.270 18.896 5.341 1.00 0.00 C ATOM 582 O VAL B 18 -27.693 17.959 5.882 1.00 0.00 O ATOM 583 CB VAL B 18 -30.708 18.331 4.768 1.00 0.00 C ATOM 584 CG1 VAL B 18 -30.344 16.844 4.682 1.00 0.00 C ATOM 585 CG2 VAL B 18 -32.147 18.409 5.299 1.00 0.00 C ATOM 0 H VAL B 18 -30.725 20.829 4.834 1.00 0.00 H new ATOM 0 HA VAL B 18 -29.887 18.824 6.685 1.00 0.00 H new ATOM 0 HB VAL B 18 -30.616 18.772 3.776 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -31.061 16.330 4.041 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -29.343 16.738 4.264 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -30.369 16.405 5.679 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -32.804 17.820 4.658 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -32.182 18.015 6.315 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -32.478 19.447 5.301 1.00 0.00 H new ATOM 595 N CYS B 19 -27.606 19.758 4.561 1.00 0.00 N ATOM 596 CA CYS B 19 -26.146 19.744 4.389 1.00 0.00 C ATOM 597 C CYS B 19 -25.423 20.605 5.463 1.00 0.00 C ATOM 598 O CYS B 19 -24.397 21.243 5.209 1.00 0.00 O ATOM 599 CB CYS B 19 -25.817 20.061 2.923 1.00 0.00 C ATOM 600 SG CYS B 19 -24.188 19.526 2.317 1.00 0.00 S ATOM 0 H CYS B 19 -28.070 20.492 4.026 1.00 0.00 H new ATOM 0 HA CYS B 19 -25.741 18.750 4.579 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -26.581 19.601 2.296 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -25.895 21.139 2.782 1.00 0.00 H new ATOM 605 N GLY B 20 -25.996 20.647 6.671 1.00 0.00 N ATOM 606 CA GLY B 20 -25.438 21.171 7.918 1.00 0.00 C ATOM 607 C GLY B 20 -25.549 22.683 8.129 1.00 0.00 C ATOM 608 O GLY B 20 -26.022 23.113 9.176 1.00 0.00 O ATOM 0 H GLY B 20 -26.939 20.285 6.811 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -25.934 20.672 8.751 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -24.384 20.896 7.963 1.00 0.00 H new ATOM 612 N GLU B 21 -25.039 23.489 7.190 1.00 0.00 N ATOM 613 CA GLU B 21 -24.591 24.863 7.510 1.00 0.00 C ATOM 614 C GLU B 21 -24.877 25.942 6.447 1.00 0.00 C ATOM 615 O GLU B 21 -24.513 27.099 6.650 1.00 0.00 O ATOM 616 CB GLU B 21 -23.059 24.847 7.739 1.00 0.00 C ATOM 617 CG GLU B 21 -22.513 23.792 8.714 1.00 0.00 C ATOM 618 CD GLU B 21 -23.124 23.890 10.107 1.00 0.00 C ATOM 619 OE1 GLU B 21 -23.449 24.924 10.667 1.00 0.00 O ATOM 620 OE2 GLU B 21 -23.276 22.709 10.733 1.00 0.00 O ATOM 0 H GLU B 21 -24.924 23.224 6.212 1.00 0.00 H new ATOM 0 HA GLU B 21 -25.172 25.140 8.390 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -22.573 24.701 6.774 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -22.760 25.831 8.101 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -22.705 22.798 8.309 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -21.431 23.902 8.790 1.00 0.00 H new ATOM 628 N ARG B 22 -25.355 25.574 5.250 1.00 0.00 N ATOM 629 CA ARG B 22 -24.744 26.142 4.027 1.00 0.00 C ATOM 630 C ARG B 22 -25.622 26.918 3.048 1.00 0.00 C ATOM 631 O ARG B 22 -25.062 27.526 2.138 1.00 0.00 O ATOM 632 CB ARG B 22 -23.980 25.042 3.284 1.00 0.00 C ATOM 633 CG ARG B 22 -24.873 23.883 2.798 1.00 0.00 C ATOM 634 CD ARG B 22 -24.299 23.208 1.546 1.00 0.00 C ATOM 635 NE ARG B 22 -22.898 22.779 1.745 1.00 0.00 N ATOM 636 CZ ARG B 22 -21.818 23.398 1.300 1.00 0.00 C ATOM 637 NH1 ARG B 22 -21.885 24.442 0.514 1.00 0.00 N ATOM 638 NH2 ARG B 22 -20.637 22.978 1.657 1.00 0.00 N ATOM 0 H ARG B 22 -26.123 24.920 5.097 1.00 0.00 H new ATOM 0 HA ARG B 22 -24.099 26.926 4.423 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -23.472 25.482 2.425 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -23.207 24.642 3.941 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -24.976 23.145 3.594 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -25.872 24.260 2.582 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -24.910 22.343 1.287 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -24.351 23.899 0.705 1.00 0.00 H new ATOM 0 HE ARG B 22 -22.750 21.922 2.278 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -22.793 24.805 0.224 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -21.029 24.893 0.191 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -20.548 22.174 2.278 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -19.802 23.453 1.315 1.00 0.00 H new ATOM 652 N GLY B 23 -26.948 26.870 3.148 1.00 0.00 N ATOM 653 CA GLY B 23 -27.776 27.385 2.050 1.00 0.00 C ATOM 654 C GLY B 23 -27.521 26.638 0.728 1.00 0.00 C ATOM 655 O GLY B 23 -27.126 25.472 0.724 1.00 0.00 O ATOM 0 H GLY B 23 -27.462 26.495 3.945 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -28.829 27.295 2.318 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -27.572 28.447 1.911 1.00 0.00 H new ATOM 659 N PHE B 24 -27.735 27.311 -0.404 1.00 0.00 N ATOM 660 CA PHE B 24 -27.591 26.724 -1.748 1.00 0.00 C ATOM 661 C PHE B 24 -26.449 27.326 -2.591 1.00 0.00 C ATOM 662 O PHE B 24 -26.276 26.941 -3.748 1.00 0.00 O ATOM 663 CB PHE B 24 -28.945 26.842 -2.466 1.00 0.00 C ATOM 664 CG PHE B 24 -29.415 28.265 -2.702 1.00 0.00 C ATOM 665 CD1 PHE B 24 -30.313 28.871 -1.802 1.00 0.00 C ATOM 666 CD2 PHE B 24 -28.947 28.988 -3.816 1.00 0.00 C ATOM 667 CE1 PHE B 24 -30.734 30.196 -2.012 1.00 0.00 C ATOM 668 CE2 PHE B 24 -29.365 30.314 -4.023 1.00 0.00 C ATOM 669 CZ PHE B 24 -30.258 30.917 -3.121 1.00 0.00 C ATOM 0 H PHE B 24 -28.017 28.291 -0.419 1.00 0.00 H new ATOM 0 HA PHE B 24 -27.304 25.680 -1.625 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -28.877 26.332 -3.427 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -29.699 26.317 -1.879 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -30.679 28.317 -0.950 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -28.266 28.523 -4.513 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -31.423 30.660 -1.321 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -29.000 30.869 -4.875 1.00 0.00 H new ATOM 0 HZ PHE B 24 -30.579 31.936 -3.280 1.00 0.00 H new ATOM 679 N PHE B 25 -25.709 28.307 -2.066 1.00 0.00 N ATOM 680 CA PHE B 25 -24.773 29.126 -2.848 1.00 0.00 C ATOM 681 C PHE B 25 -23.371 28.505 -3.019 1.00 0.00 C ATOM 682 O PHE B 25 -22.963 27.594 -2.298 1.00 0.00 O ATOM 683 CB PHE B 25 -24.739 30.556 -2.280 1.00 0.00 C ATOM 684 CG PHE B 25 -24.424 30.669 -0.801 1.00 0.00 C ATOM 685 CD1 PHE B 25 -23.088 30.693 -0.360 1.00 0.00 C ATOM 686 CD2 PHE B 25 -25.470 30.765 0.138 1.00 0.00 C ATOM 687 CE1 PHE B 25 -22.797 30.802 1.011 1.00 0.00 C ATOM 688 CE2 PHE B 25 -25.180 30.870 1.510 1.00 0.00 C ATOM 689 CZ PHE B 25 -23.843 30.887 1.946 1.00 0.00 C ATOM 0 H PHE B 25 -25.742 28.559 -1.078 1.00 0.00 H new ATOM 0 HA PHE B 25 -25.152 29.166 -3.869 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -23.998 31.130 -2.835 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -25.707 31.023 -2.463 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -22.283 30.627 -1.077 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -26.497 30.758 -0.197 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -21.770 30.820 1.346 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -25.984 30.938 2.228 1.00 0.00 H new ATOM 0 HZ PHE B 25 -23.620 30.965 3.000 1.00 0.00 H new ATOM 699 N TYR B 26 -22.644 29.008 -4.023 1.00 0.00 N ATOM 700 CA TYR B 26 -21.265 28.636 -4.360 1.00 0.00 C ATOM 701 C TYR B 26 -20.260 29.584 -3.660 1.00 0.00 C ATOM 702 O TYR B 26 -20.356 29.820 -2.458 1.00 0.00 O ATOM 703 CB TYR B 26 -21.118 28.612 -5.900 1.00 0.00 C ATOM 704 CG TYR B 26 -22.137 27.799 -6.691 1.00 0.00 C ATOM 705 CD1 TYR B 26 -22.558 26.528 -6.248 1.00 0.00 C ATOM 706 CD2 TYR B 26 -22.650 28.320 -7.898 1.00 0.00 C ATOM 707 CE1 TYR B 26 -23.491 25.786 -7.000 1.00 0.00 C ATOM 708 CE2 TYR B 26 -23.580 27.579 -8.654 1.00 0.00 C ATOM 709 CZ TYR B 26 -24.003 26.312 -8.204 1.00 0.00 C ATOM 710 OH TYR B 26 -24.878 25.594 -8.959 1.00 0.00 O ATOM 0 H TYR B 26 -23.018 29.718 -4.652 1.00 0.00 H new ATOM 0 HA TYR B 26 -21.035 27.636 -3.991 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -21.157 29.641 -6.258 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -20.125 28.230 -6.137 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -22.164 26.121 -5.328 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -22.328 29.291 -8.244 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -23.814 24.815 -6.654 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -23.968 27.982 -9.578 1.00 0.00 H new ATOM 0 HH TYR B 26 -25.288 26.179 -9.630 1.00 0.00 H new