USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 279 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 9 SER OG : rot 180:sc= 0.0155 USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ -116:sc= -0.247 (180deg=-0.365) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.143 F(o=-1.6!,f=-0.14) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -76:sc= 1.31 USER MOD Single : A 24 ASN : amide:sc= 0.821 K(o=0.82,f=-0.8) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.922 K(o=-0.92,f=-1.9) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 15:sc= 1.23 USER MOD Single : A 33 LYS NZ :NH3+ 161:sc= -0.11 (180deg=-0.566) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.026 -8.166 -6.602 1.00 0.00 N ATOM 2 CA ILE A 1 -4.679 -7.857 -6.063 1.00 0.00 C ATOM 3 C ILE A 1 -4.542 -8.382 -4.641 1.00 0.00 C ATOM 4 O ILE A 1 -5.532 -8.781 -4.025 1.00 0.00 O ATOM 5 CB ILE A 1 -4.392 -6.338 -6.062 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.418 -5.594 -5.198 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.386 -5.795 -7.485 1.00 0.00 C ATOM 8 CD1 ILE A 1 -5.137 -4.113 -5.058 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.936 -8.814 -7.411 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.602 -8.615 -5.861 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.486 -7.286 -6.913 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.957 -8.347 -6.716 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.405 -6.174 -5.631 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.409 -5.727 -5.631 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.440 -6.046 -4.206 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -4.182 -4.724 -7.465 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.613 -6.301 -8.064 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.358 -5.971 -7.946 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.904 -3.655 -4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.160 -3.970 -4.596 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.144 -3.647 -6.043 1.00 0.00 H new ATOM 22 N GLU A 2 -3.317 -8.391 -4.128 1.00 0.00 N ATOM 23 CA GLU A 2 -3.070 -8.779 -2.748 1.00 0.00 C ATOM 24 C GLU A 2 -3.706 -7.765 -1.801 1.00 0.00 C ATOM 25 O GLU A 2 -3.375 -6.579 -1.824 1.00 0.00 O ATOM 26 CB GLU A 2 -1.564 -8.909 -2.465 1.00 0.00 C ATOM 27 CG GLU A 2 -0.731 -7.727 -2.941 1.00 0.00 C ATOM 28 CD GLU A 2 -0.219 -7.899 -4.358 1.00 0.00 C ATOM 29 OE1 GLU A 2 -1.035 -7.905 -5.300 1.00 0.00 O ATOM 30 OE2 GLU A 2 1.009 -8.037 -4.532 1.00 0.00 O ATOM 0 H GLU A 2 -2.479 -8.133 -4.650 1.00 0.00 H new ATOM 0 HA GLU A 2 -3.523 -9.756 -2.582 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.418 -9.033 -1.392 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.193 -9.815 -2.944 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.332 -6.819 -2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.116 -7.591 -2.268 1.00 0.00 H new ATOM 37 N ALA A 3 -4.633 -8.233 -0.981 1.00 0.00 N ATOM 38 CA ALA A 3 -5.372 -7.354 -0.093 1.00 0.00 C ATOM 39 C ALA A 3 -4.599 -7.082 1.188 1.00 0.00 C ATOM 40 O ALA A 3 -4.774 -7.769 2.195 1.00 0.00 O ATOM 41 CB ALA A 3 -6.740 -7.941 0.223 1.00 0.00 C ATOM 0 H ALA A 3 -4.891 -9.218 -0.913 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.511 -6.403 -0.606 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.279 -7.268 0.890 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.305 -8.066 -0.701 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.617 -8.910 0.707 1.00 0.00 H new ATOM 47 N ILE A 4 -3.726 -6.089 1.139 1.00 0.00 N ATOM 48 CA ILE A 4 -3.056 -5.609 2.336 1.00 0.00 C ATOM 49 C ILE A 4 -4.021 -4.711 3.098 1.00 0.00 C ATOM 50 O ILE A 4 -4.286 -3.583 2.687 1.00 0.00 O ATOM 51 CB ILE A 4 -1.754 -4.836 1.999 1.00 0.00 C ATOM 52 CG1 ILE A 4 -0.765 -5.759 1.278 1.00 0.00 C ATOM 53 CG2 ILE A 4 -1.119 -4.254 3.263 1.00 0.00 C ATOM 54 CD1 ILE A 4 0.518 -5.070 0.859 1.00 0.00 C ATOM 0 H ILE A 4 -3.465 -5.600 0.283 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.767 -6.465 2.946 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.008 -4.007 1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.520 -6.596 1.932 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.249 -6.175 0.394 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.208 -3.717 2.998 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.819 -3.568 3.739 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.877 -5.062 3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.168 -5.786 0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.286 -4.250 0.179 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.025 -4.678 1.741 1.00 0.00 H new ATOM 66 N ARG A 5 -4.583 -5.245 4.175 1.00 0.00 N ATOM 67 CA ARG A 5 -5.606 -4.540 4.933 1.00 0.00 C ATOM 68 C ARG A 5 -5.006 -3.367 5.690 1.00 0.00 C ATOM 69 O ARG A 5 -3.960 -3.495 6.330 1.00 0.00 O ATOM 70 CB ARG A 5 -6.316 -5.496 5.896 1.00 0.00 C ATOM 71 CG ARG A 5 -7.104 -6.583 5.185 1.00 0.00 C ATOM 72 CD ARG A 5 -8.169 -5.987 4.279 1.00 0.00 C ATOM 73 NE ARG A 5 -8.885 -7.012 3.524 1.00 0.00 N ATOM 74 CZ ARG A 5 -9.692 -6.753 2.496 1.00 0.00 C ATOM 75 NH1 ARG A 5 -9.879 -5.502 2.093 1.00 0.00 N ATOM 76 NH2 ARG A 5 -10.310 -7.747 1.874 1.00 0.00 N ATOM 0 H ARG A 5 -4.346 -6.166 4.543 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.342 -4.149 4.230 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.577 -5.960 6.549 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.991 -4.925 6.534 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.426 -7.201 4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.573 -7.236 5.921 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.879 -5.418 4.880 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.704 -5.286 3.586 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.760 -7.986 3.801 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.404 -4.736 2.571 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.497 -5.307 1.306 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.167 -8.709 2.183 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.928 -7.550 1.087 1.00 0.00 H new ATOM 90 N CYS A 6 -5.667 -2.226 5.606 1.00 0.00 N ATOM 91 CA CYS A 6 -5.156 -1.007 6.200 1.00 0.00 C ATOM 92 C CYS A 6 -6.279 -0.170 6.788 1.00 0.00 C ATOM 93 O CYS A 6 -7.407 -0.176 6.286 1.00 0.00 O ATOM 94 CB CYS A 6 -4.413 -0.197 5.140 1.00 0.00 C ATOM 95 SG CYS A 6 -5.383 0.066 3.610 1.00 0.00 S ATOM 0 H CYS A 6 -6.563 -2.120 5.130 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.475 -1.277 7.007 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.140 0.772 5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.484 -0.708 4.888 1.00 0.00 H new ATOM 100 N GLY A 7 -5.970 0.519 7.874 1.00 0.00 N ATOM 101 CA GLY A 7 -6.874 1.511 8.413 1.00 0.00 C ATOM 102 C GLY A 7 -6.383 2.908 8.093 1.00 0.00 C ATOM 103 O GLY A 7 -6.907 3.901 8.600 1.00 0.00 O ATOM 0 H GLY A 7 -5.101 0.407 8.396 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.871 1.366 7.998 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.957 1.387 9.493 1.00 0.00 H new ATOM 107 N GLY A 8 -5.371 2.975 7.240 1.00 0.00 N ATOM 108 CA GLY A 8 -4.768 4.238 6.885 1.00 0.00 C ATOM 109 C GLY A 8 -3.705 4.075 5.823 1.00 0.00 C ATOM 110 O GLY A 8 -3.151 2.988 5.658 1.00 0.00 O ATOM 0 H GLY A 8 -4.954 2.164 6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.539 4.920 6.526 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.328 4.693 7.773 1.00 0.00 H new ATOM 114 N SER A 9 -3.419 5.150 5.104 1.00 0.00 N ATOM 115 CA SER A 9 -2.384 5.141 4.076 1.00 0.00 C ATOM 116 C SER A 9 -1.015 4.909 4.700 1.00 0.00 C ATOM 117 O SER A 9 -0.127 4.312 4.088 1.00 0.00 O ATOM 118 CB SER A 9 -2.409 6.464 3.317 1.00 0.00 C ATOM 119 OG SER A 9 -2.458 7.556 4.215 1.00 0.00 O ATOM 0 H SER A 9 -3.892 6.047 5.213 1.00 0.00 H new ATOM 0 HA SER A 9 -2.580 4.326 3.379 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.523 6.544 2.687 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.274 6.493 2.655 1.00 0.00 H new ATOM 0 HG SER A 9 -2.472 8.395 3.709 1.00 0.00 H new ATOM 125 N ARG A 10 -0.864 5.355 5.941 1.00 0.00 N ATOM 126 CA ARG A 10 0.384 5.191 6.671 1.00 0.00 C ATOM 127 C ARG A 10 0.627 3.723 7.009 1.00 0.00 C ATOM 128 O ARG A 10 1.734 3.333 7.381 1.00 0.00 O ATOM 129 CB ARG A 10 0.371 6.017 7.954 1.00 0.00 C ATOM 130 CG ARG A 10 0.183 7.506 7.729 1.00 0.00 C ATOM 131 CD ARG A 10 0.239 8.272 9.041 1.00 0.00 C ATOM 132 NE ARG A 10 1.495 8.045 9.757 1.00 0.00 N ATOM 133 CZ ARG A 10 2.130 8.981 10.463 1.00 0.00 C ATOM 134 NH1 ARG A 10 1.619 10.202 10.563 1.00 0.00 N ATOM 135 NH2 ARG A 10 3.274 8.691 11.071 1.00 0.00 N ATOM 0 H ARG A 10 -1.596 5.836 6.464 1.00 0.00 H new ATOM 0 HA ARG A 10 1.192 5.543 6.030 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.429 5.654 8.599 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.308 5.856 8.487 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.957 7.875 7.056 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.775 7.685 7.241 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.122 9.338 8.844 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.597 7.971 9.672 1.00 0.00 H new ATOM 0 HE ARG A 10 1.910 7.114 9.713 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.739 10.426 10.099 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.107 10.916 11.104 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.667 7.753 10.998 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.760 9.407 11.611 1.00 0.00 H new ATOM 149 N ASP A 11 -0.410 2.915 6.853 1.00 0.00 N ATOM 150 CA ASP A 11 -0.327 1.487 7.125 1.00 0.00 C ATOM 151 C ASP A 11 0.028 0.746 5.854 1.00 0.00 C ATOM 152 O ASP A 11 0.218 -0.468 5.853 1.00 0.00 O ATOM 153 CB ASP A 11 -1.652 0.962 7.693 1.00 0.00 C ATOM 154 CG ASP A 11 -1.731 1.112 9.200 1.00 0.00 C ATOM 155 OD1 ASP A 11 -1.965 2.239 9.683 1.00 0.00 O ATOM 156 OD2 ASP A 11 -1.563 0.093 9.907 1.00 0.00 O ATOM 0 H ASP A 11 -1.328 3.227 6.536 1.00 0.00 H new ATOM 0 HA ASP A 11 0.451 1.318 7.869 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.481 1.500 7.233 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.767 -0.089 7.428 1.00 0.00 H new ATOM 161 N CYS A 12 0.123 1.496 4.771 1.00 0.00 N ATOM 162 CA CYS A 12 0.445 0.936 3.473 1.00 0.00 C ATOM 163 C CYS A 12 1.878 1.251 3.078 1.00 0.00 C ATOM 164 O CYS A 12 2.474 0.546 2.264 1.00 0.00 O ATOM 165 CB CYS A 12 -0.514 1.486 2.429 1.00 0.00 C ATOM 166 SG CYS A 12 -2.240 0.999 2.698 1.00 0.00 S ATOM 0 H CYS A 12 -0.020 2.506 4.767 1.00 0.00 H new ATOM 0 HA CYS A 12 0.343 -0.148 3.531 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.449 2.574 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.199 1.145 1.443 1.00 0.00 H new ATOM 171 N TYR A 13 2.438 2.305 3.658 1.00 0.00 N ATOM 172 CA TYR A 13 3.799 2.706 3.335 1.00 0.00 C ATOM 173 C TYR A 13 4.781 1.624 3.743 1.00 0.00 C ATOM 174 O TYR A 13 5.588 1.194 2.938 1.00 0.00 O ATOM 175 CB TYR A 13 4.169 4.022 4.012 1.00 0.00 C ATOM 176 CG TYR A 13 3.219 5.153 3.698 1.00 0.00 C ATOM 177 CD1 TYR A 13 2.654 5.288 2.437 1.00 0.00 C ATOM 178 CD2 TYR A 13 2.899 6.096 4.663 1.00 0.00 C ATOM 179 CE1 TYR A 13 1.791 6.325 2.148 1.00 0.00 C ATOM 180 CE2 TYR A 13 2.034 7.135 4.385 1.00 0.00 C ATOM 181 CZ TYR A 13 1.484 7.246 3.126 1.00 0.00 C ATOM 182 OH TYR A 13 0.623 8.279 2.839 1.00 0.00 O ATOM 0 H TYR A 13 1.974 2.893 4.350 1.00 0.00 H new ATOM 0 HA TYR A 13 3.851 2.852 2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.196 3.871 5.091 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.175 4.308 3.705 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.894 4.568 1.668 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.334 6.016 5.648 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.359 6.414 1.162 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.789 7.857 5.150 1.00 0.00 H new ATOM 0 HH TYR A 13 0.509 8.840 3.634 1.00 0.00 H new ATOM 192 N ARG A 14 4.689 1.168 4.987 1.00 0.00 N ATOM 193 CA ARG A 14 5.631 0.177 5.499 1.00 0.00 C ATOM 194 C ARG A 14 5.673 -1.074 4.607 1.00 0.00 C ATOM 195 O ARG A 14 6.752 -1.464 4.165 1.00 0.00 O ATOM 196 CB ARG A 14 5.311 -0.184 6.955 1.00 0.00 C ATOM 197 CG ARG A 14 6.359 -1.070 7.616 1.00 0.00 C ATOM 198 CD ARG A 14 5.956 -2.538 7.603 1.00 0.00 C ATOM 199 NE ARG A 14 6.791 -3.332 8.502 1.00 0.00 N ATOM 200 CZ ARG A 14 6.403 -4.473 9.067 1.00 0.00 C ATOM 201 NH1 ARG A 14 5.259 -5.047 8.706 1.00 0.00 N ATOM 202 NH2 ARG A 14 7.183 -5.061 9.964 1.00 0.00 N ATOM 0 H ARG A 14 3.978 1.465 5.656 1.00 0.00 H new ATOM 0 HA ARG A 14 6.625 0.623 5.477 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.209 0.735 7.533 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.347 -0.691 6.990 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.312 -0.951 7.100 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.511 -0.745 8.645 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.911 -2.632 7.898 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.037 -2.929 6.589 1.00 0.00 H new ATOM 0 HE ARG A 14 7.730 -2.991 8.709 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.674 -4.613 7.992 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.967 -5.921 9.143 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.076 -4.639 10.218 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.890 -5.935 10.400 1.00 0.00 H new ATOM 216 N PRO A 15 4.524 -1.729 4.326 1.00 0.00 N ATOM 217 CA PRO A 15 4.491 -2.865 3.404 1.00 0.00 C ATOM 218 C PRO A 15 4.961 -2.492 1.996 1.00 0.00 C ATOM 219 O PRO A 15 5.945 -3.038 1.508 1.00 0.00 O ATOM 220 CB PRO A 15 3.019 -3.293 3.374 1.00 0.00 C ATOM 221 CG PRO A 15 2.258 -2.156 3.960 1.00 0.00 C ATOM 222 CD PRO A 15 3.197 -1.457 4.902 1.00 0.00 C ATOM 0 HA PRO A 15 5.164 -3.656 3.734 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.692 -3.500 2.355 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.865 -4.206 3.950 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.913 -1.477 3.180 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.373 -2.512 4.487 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.993 -0.388 4.953 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.112 -1.846 5.917 1.00 0.00 H new ATOM 230 N CYS A 16 4.280 -1.545 1.359 1.00 0.00 N ATOM 231 CA CYS A 16 4.535 -1.243 -0.049 1.00 0.00 C ATOM 232 C CYS A 16 5.944 -0.691 -0.273 1.00 0.00 C ATOM 233 O CYS A 16 6.585 -1.021 -1.269 1.00 0.00 O ATOM 234 CB CYS A 16 3.489 -0.275 -0.596 1.00 0.00 C ATOM 235 SG CYS A 16 1.770 -0.845 -0.379 1.00 0.00 S ATOM 0 H CYS A 16 3.552 -0.976 1.790 1.00 0.00 H new ATOM 0 HA CYS A 16 4.462 -2.183 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.607 0.689 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.677 -0.114 -1.658 1.00 0.00 H new ATOM 240 N GLN A 17 6.436 0.126 0.655 1.00 0.00 N ATOM 241 CA GLN A 17 7.775 0.697 0.526 1.00 0.00 C ATOM 242 C GLN A 17 8.820 -0.400 0.669 1.00 0.00 C ATOM 243 O GLN A 17 9.800 -0.439 -0.069 1.00 0.00 O ATOM 244 CB GLN A 17 8.034 1.776 1.585 1.00 0.00 C ATOM 245 CG GLN A 17 9.219 2.673 1.249 1.00 0.00 C ATOM 246 CD GLN A 17 9.739 3.441 2.449 1.00 0.00 C ATOM 247 OE1 GLN A 17 9.643 2.847 3.629 1.00 0.00 O flip ATOM 248 NE2 GLN A 17 10.244 4.554 2.311 1.00 0.00 N flip ATOM 0 H GLN A 17 5.933 0.406 1.497 1.00 0.00 H new ATOM 0 HA GLN A 17 7.844 1.158 -0.459 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.141 2.391 1.694 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.211 1.296 2.548 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.024 2.064 0.838 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.925 3.379 0.472 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.299 4.978 1.385 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.608 5.053 3.123 1.00 0.00 H new ATOM 257 N LYS A 18 8.592 -1.293 1.621 1.00 0.00 N ATOM 258 CA LYS A 18 9.509 -2.395 1.877 1.00 0.00 C ATOM 259 C LYS A 18 9.514 -3.379 0.705 1.00 0.00 C ATOM 260 O LYS A 18 10.545 -3.971 0.380 1.00 0.00 O ATOM 261 CB LYS A 18 9.108 -3.112 3.167 1.00 0.00 C ATOM 262 CG LYS A 18 10.037 -4.247 3.566 1.00 0.00 C ATOM 263 CD LYS A 18 9.592 -4.892 4.866 1.00 0.00 C ATOM 264 CE LYS A 18 10.479 -6.069 5.231 1.00 0.00 C ATOM 265 NZ LYS A 18 10.050 -6.717 6.496 1.00 0.00 N ATOM 0 H LYS A 18 7.775 -1.276 2.232 1.00 0.00 H new ATOM 0 HA LYS A 18 10.516 -1.993 1.988 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.073 -2.384 3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.099 -3.508 3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.060 -4.996 2.775 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.053 -3.867 3.675 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.616 -4.154 5.667 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.559 -5.228 4.773 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.460 -6.801 4.424 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.510 -5.729 5.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.682 -7.515 6.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.092 -6.026 7.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.075 -7.064 6.395 1.00 0.00 H new ATOM 279 N ARG A 19 8.353 -3.543 0.077 1.00 0.00 N ATOM 280 CA ARG A 19 8.199 -4.474 -1.036 1.00 0.00 C ATOM 281 C ARG A 19 8.742 -3.891 -2.339 1.00 0.00 C ATOM 282 O ARG A 19 9.601 -4.489 -2.982 1.00 0.00 O ATOM 283 CB ARG A 19 6.725 -4.852 -1.231 1.00 0.00 C ATOM 284 CG ARG A 19 6.086 -5.529 -0.028 1.00 0.00 C ATOM 285 CD ARG A 19 4.599 -5.768 -0.250 1.00 0.00 C ATOM 286 NE ARG A 19 4.350 -6.741 -1.311 1.00 0.00 N ATOM 287 CZ ARG A 19 3.235 -6.795 -2.041 1.00 0.00 C ATOM 288 NH1 ARG A 19 2.277 -5.890 -1.876 1.00 0.00 N ATOM 289 NH2 ARG A 19 3.087 -7.752 -2.946 1.00 0.00 N ATOM 0 H ARG A 19 7.500 -3.040 0.322 1.00 0.00 H new ATOM 0 HA ARG A 19 8.775 -5.365 -0.785 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.160 -3.951 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.643 -5.515 -2.092 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.584 -6.479 0.164 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.228 -4.910 0.858 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.147 -6.120 0.677 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.115 -4.825 -0.503 1.00 0.00 H new ATOM 0 HE ARG A 19 5.079 -7.427 -1.507 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.391 -5.147 -1.187 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.427 -5.938 -2.438 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.824 -8.444 -3.082 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.236 -7.797 -3.506 1.00 0.00 H new ATOM 303 N THR A 20 8.242 -2.724 -2.720 1.00 0.00 N ATOM 304 CA THR A 20 8.538 -2.168 -4.036 1.00 0.00 C ATOM 305 C THR A 20 9.775 -1.276 -4.017 1.00 0.00 C ATOM 306 O THR A 20 10.392 -1.036 -5.056 1.00 0.00 O ATOM 307 CB THR A 20 7.344 -1.356 -4.573 1.00 0.00 C ATOM 308 OG1 THR A 20 7.103 -0.217 -3.733 1.00 0.00 O ATOM 309 CG2 THR A 20 6.090 -2.213 -4.639 1.00 0.00 C ATOM 0 H THR A 20 7.633 -2.145 -2.142 1.00 0.00 H new ATOM 0 HA THR A 20 8.732 -3.016 -4.693 1.00 0.00 H new ATOM 0 HB THR A 20 7.590 -1.020 -5.580 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.653 -0.506 -2.912 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.261 -1.617 -5.021 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.263 -3.061 -5.302 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.845 -2.577 -3.641 1.00 0.00 H new ATOM 317 N GLY A 21 10.126 -0.777 -2.840 1.00 0.00 N ATOM 318 CA GLY A 21 11.259 0.119 -2.726 1.00 0.00 C ATOM 319 C GLY A 21 10.830 1.570 -2.614 1.00 0.00 C ATOM 320 O GLY A 21 11.642 2.446 -2.319 1.00 0.00 O ATOM 0 H GLY A 21 9.646 -0.977 -1.962 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.849 -0.153 -1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.905 -0.002 -3.596 1.00 0.00 H new ATOM 324 N CYS A 22 9.549 1.827 -2.849 1.00 0.00 N ATOM 325 CA CYS A 22 9.024 3.182 -2.790 1.00 0.00 C ATOM 326 C CYS A 22 7.741 3.221 -1.962 1.00 0.00 C ATOM 327 O CYS A 22 6.904 2.324 -2.066 1.00 0.00 O ATOM 328 CB CYS A 22 8.750 3.706 -4.206 1.00 0.00 C ATOM 329 SG CYS A 22 10.136 3.493 -5.374 1.00 0.00 S ATOM 0 H CYS A 22 8.857 1.115 -3.082 1.00 0.00 H new ATOM 0 HA CYS A 22 9.768 3.821 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.874 3.196 -4.605 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.502 4.766 -4.146 1.00 0.00 H new ATOM 334 N PRO A 23 7.569 4.268 -1.134 1.00 0.00 N ATOM 335 CA PRO A 23 6.427 4.383 -0.217 1.00 0.00 C ATOM 336 C PRO A 23 5.153 4.859 -0.904 1.00 0.00 C ATOM 337 O PRO A 23 4.145 5.117 -0.249 1.00 0.00 O ATOM 338 CB PRO A 23 6.906 5.426 0.789 1.00 0.00 C ATOM 339 CG PRO A 23 7.808 6.310 -0.001 1.00 0.00 C ATOM 340 CD PRO A 23 8.480 5.424 -1.020 1.00 0.00 C ATOM 0 HA PRO A 23 6.159 3.421 0.219 1.00 0.00 H new ATOM 0 HB2 PRO A 23 6.071 5.985 1.211 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.433 4.962 1.623 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.244 7.105 -0.488 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.545 6.790 0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.601 5.934 -1.976 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.474 5.120 -0.692 1.00 0.00 H new ATOM 348 N ASN A 24 5.214 4.997 -2.219 1.00 0.00 N ATOM 349 CA ASN A 24 4.047 5.377 -3.007 1.00 0.00 C ATOM 350 C ASN A 24 2.949 4.327 -2.881 1.00 0.00 C ATOM 351 O ASN A 24 2.995 3.286 -3.540 1.00 0.00 O ATOM 352 CB ASN A 24 4.427 5.558 -4.478 1.00 0.00 C ATOM 353 CG ASN A 24 5.402 6.696 -4.693 1.00 0.00 C ATOM 354 OD1 ASN A 24 5.399 7.680 -3.952 1.00 0.00 O ATOM 355 ND2 ASN A 24 6.241 6.568 -5.705 1.00 0.00 N ATOM 0 H ASN A 24 6.062 4.851 -2.767 1.00 0.00 H new ATOM 0 HA ASN A 24 3.673 6.325 -2.621 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.866 4.633 -4.852 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.525 5.742 -5.062 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.922 7.302 -5.899 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.208 5.735 -6.293 1.00 0.00 H new ATOM 362 N ALA A 25 1.974 4.598 -2.024 1.00 0.00 N ATOM 363 CA ALA A 25 0.874 3.678 -1.790 1.00 0.00 C ATOM 364 C ALA A 25 -0.330 4.419 -1.240 1.00 0.00 C ATOM 365 O ALA A 25 -0.186 5.454 -0.588 1.00 0.00 O ATOM 366 CB ALA A 25 1.290 2.592 -0.814 1.00 0.00 C ATOM 0 H ALA A 25 1.925 5.457 -1.476 1.00 0.00 H new ATOM 0 HA ALA A 25 0.606 3.220 -2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.455 1.911 -0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.134 2.038 -1.224 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.580 3.046 0.134 1.00 0.00 H new ATOM 372 N LYS A 26 -1.510 3.885 -1.499 1.00 0.00 N ATOM 373 CA LYS A 26 -2.732 4.454 -0.969 1.00 0.00 C ATOM 374 C LYS A 26 -3.611 3.364 -0.380 1.00 0.00 C ATOM 375 O LYS A 26 -3.612 2.230 -0.851 1.00 0.00 O ATOM 376 CB LYS A 26 -3.494 5.226 -2.047 1.00 0.00 C ATOM 377 CG LYS A 26 -2.814 6.524 -2.448 1.00 0.00 C ATOM 378 CD LYS A 26 -3.791 7.493 -3.091 1.00 0.00 C ATOM 379 CE LYS A 26 -3.116 8.818 -3.394 1.00 0.00 C ATOM 380 NZ LYS A 26 -4.103 9.890 -3.679 1.00 0.00 N ATOM 0 H LYS A 26 -1.646 3.055 -2.076 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.462 5.155 -0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.604 4.594 -2.928 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.498 5.446 -1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.367 6.988 -1.569 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.002 6.310 -3.143 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.185 7.062 -4.011 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.639 7.656 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.496 9.111 -2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.451 8.700 -4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.602 10.779 -3.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.678 9.622 -4.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.721 10.021 -2.853 1.00 0.00 H new ATOM 394 N CYS A 27 -4.350 3.722 0.650 1.00 0.00 N ATOM 395 CA CYS A 27 -5.240 2.796 1.327 1.00 0.00 C ATOM 396 C CYS A 27 -6.663 3.022 0.840 1.00 0.00 C ATOM 397 O CYS A 27 -7.409 3.825 1.403 1.00 0.00 O ATOM 398 CB CYS A 27 -5.147 2.998 2.843 1.00 0.00 C ATOM 399 SG CYS A 27 -6.218 1.905 3.834 1.00 0.00 S ATOM 0 H CYS A 27 -4.352 4.663 1.043 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.948 1.771 1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.113 2.845 3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.399 4.033 3.072 1.00 0.00 H new ATOM 404 N ILE A 28 -7.033 2.331 -0.223 1.00 0.00 N ATOM 405 CA ILE A 28 -8.333 2.531 -0.833 1.00 0.00 C ATOM 406 C ILE A 28 -9.106 1.214 -0.827 1.00 0.00 C ATOM 407 O ILE A 28 -8.546 0.158 -1.119 1.00 0.00 O ATOM 408 CB ILE A 28 -8.179 3.118 -2.262 1.00 0.00 C ATOM 409 CG1 ILE A 28 -9.465 3.827 -2.710 1.00 0.00 C ATOM 410 CG2 ILE A 28 -7.767 2.049 -3.270 1.00 0.00 C ATOM 411 CD1 ILE A 28 -10.538 2.918 -3.269 1.00 0.00 C ATOM 0 H ILE A 28 -6.452 1.628 -0.680 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.904 3.257 -0.255 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.379 3.858 -2.224 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.877 4.370 -1.859 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -9.208 4.568 -3.467 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.670 2.499 -4.258 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.812 1.617 -2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.525 1.266 -3.301 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -11.405 3.513 -3.557 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.152 2.394 -4.143 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -10.831 2.192 -2.511 1.00 0.00 H new ATOM 423 N ASN A 29 -10.377 1.274 -0.433 1.00 0.00 N ATOM 424 CA ASN A 29 -11.213 0.076 -0.294 1.00 0.00 C ATOM 425 C ASN A 29 -10.615 -0.880 0.733 1.00 0.00 C ATOM 426 O ASN A 29 -10.746 -2.099 0.613 1.00 0.00 O ATOM 427 CB ASN A 29 -11.395 -0.643 -1.642 1.00 0.00 C ATOM 428 CG ASN A 29 -12.315 0.106 -2.588 1.00 0.00 C ATOM 429 OD1 ASN A 29 -13.264 0.766 -2.162 1.00 0.00 O ATOM 430 ND2 ASN A 29 -12.037 0.016 -3.880 1.00 0.00 N ATOM 0 H ASN A 29 -10.856 2.145 -0.202 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.195 0.399 0.052 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.421 -0.771 -2.115 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.797 -1.641 -1.465 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.618 0.504 -4.562 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.242 -0.541 -4.193 1.00 0.00 H new ATOM 437 N LYS A 30 -9.951 -0.308 1.741 1.00 0.00 N ATOM 438 CA LYS A 30 -9.290 -1.080 2.791 1.00 0.00 C ATOM 439 C LYS A 30 -8.277 -2.061 2.192 1.00 0.00 C ATOM 440 O LYS A 30 -8.055 -3.158 2.711 1.00 0.00 O ATOM 441 CB LYS A 30 -10.322 -1.806 3.653 1.00 0.00 C ATOM 442 CG LYS A 30 -9.752 -2.355 4.951 1.00 0.00 C ATOM 443 CD LYS A 30 -10.861 -2.777 5.885 1.00 0.00 C ATOM 444 CE LYS A 30 -11.516 -1.576 6.547 1.00 0.00 C ATOM 445 NZ LYS A 30 -12.686 -1.966 7.375 1.00 0.00 N ATOM 0 H LYS A 30 -9.858 0.702 1.850 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.742 -0.390 3.432 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.137 -1.120 3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.751 -2.627 3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.105 -3.206 4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.134 -1.597 5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.610 -3.342 5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.461 -3.443 6.650 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.785 -1.063 7.172 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.834 -0.868 5.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.103 -1.117 7.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.396 -2.433 6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.380 -2.621 8.122 1.00 0.00 H new ATOM 459 N THR A 31 -7.684 -1.658 1.079 1.00 0.00 N ATOM 460 CA THR A 31 -6.634 -2.432 0.440 1.00 0.00 C ATOM 461 C THR A 31 -5.502 -1.507 0.023 1.00 0.00 C ATOM 462 O THR A 31 -5.729 -0.498 -0.649 1.00 0.00 O ATOM 463 CB THR A 31 -7.151 -3.210 -0.795 1.00 0.00 C ATOM 464 OG1 THR A 31 -7.919 -2.351 -1.649 1.00 0.00 O ATOM 465 CG2 THR A 31 -7.998 -4.402 -0.381 1.00 0.00 C ATOM 0 H THR A 31 -7.916 -0.790 0.596 1.00 0.00 H new ATOM 0 HA THR A 31 -6.276 -3.164 1.164 1.00 0.00 H new ATOM 0 HB THR A 31 -6.280 -3.574 -1.340 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.754 -1.416 -1.406 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.346 -4.928 -1.270 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.400 -5.079 0.230 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.856 -4.056 0.195 1.00 0.00 H new ATOM 473 N CYS A 32 -4.299 -1.824 0.463 1.00 0.00 N ATOM 474 CA CYS A 32 -3.129 -1.040 0.113 1.00 0.00 C ATOM 475 C CYS A 32 -2.797 -1.180 -1.364 1.00 0.00 C ATOM 476 O CYS A 32 -2.460 -2.262 -1.847 1.00 0.00 O ATOM 477 CB CYS A 32 -1.939 -1.448 0.974 1.00 0.00 C ATOM 478 SG CYS A 32 -2.141 -1.026 2.730 1.00 0.00 S ATOM 0 H CYS A 32 -4.106 -2.623 1.067 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.354 0.009 0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.785 -2.523 0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.041 -0.963 0.592 1.00 0.00 H new ATOM 483 N LYS A 33 -2.899 -0.072 -2.069 1.00 0.00 N ATOM 484 CA LYS A 33 -2.617 -0.030 -3.485 1.00 0.00 C ATOM 485 C LYS A 33 -1.202 0.500 -3.679 1.00 0.00 C ATOM 486 O LYS A 33 -0.987 1.709 -3.771 1.00 0.00 O ATOM 487 CB LYS A 33 -3.644 0.880 -4.170 1.00 0.00 C ATOM 488 CG LYS A 33 -4.011 0.483 -5.593 1.00 0.00 C ATOM 489 CD LYS A 33 -2.887 0.748 -6.577 1.00 0.00 C ATOM 490 CE LYS A 33 -3.349 0.545 -8.013 1.00 0.00 C ATOM 491 NZ LYS A 33 -4.481 1.445 -8.369 1.00 0.00 N ATOM 0 H LYS A 33 -3.180 0.825 -1.674 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.687 -1.024 -3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.552 0.894 -3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.254 1.898 -4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.268 -0.576 -5.617 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.899 1.034 -5.903 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.523 1.768 -6.451 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.050 0.082 -6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.515 0.726 -8.691 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.653 -0.492 -8.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.556 1.516 -9.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.366 1.058 -7.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.313 2.390 -7.968 1.00 0.00 H new ATOM 505 N CYS A 34 -0.236 -0.410 -3.686 1.00 0.00 N ATOM 506 CA CYS A 34 1.167 -0.032 -3.802 1.00 0.00 C ATOM 507 C CYS A 34 1.489 0.386 -5.232 1.00 0.00 C ATOM 508 O CYS A 34 1.391 -0.416 -6.163 1.00 0.00 O ATOM 509 CB CYS A 34 2.077 -1.194 -3.380 1.00 0.00 C ATOM 510 SG CYS A 34 1.488 -2.126 -1.925 1.00 0.00 S ATOM 0 H CYS A 34 -0.398 -1.414 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 34 1.347 0.813 -3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.180 -1.882 -4.219 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.071 -0.801 -3.166 1.00 0.00 H new ATOM 515 N TYR A 35 1.857 1.647 -5.402 1.00 0.00 N ATOM 516 CA TYR A 35 2.224 2.167 -6.710 1.00 0.00 C ATOM 517 C TYR A 35 3.708 1.943 -6.957 1.00 0.00 C ATOM 518 O TYR A 35 4.128 1.600 -8.065 1.00 0.00 O ATOM 519 CB TYR A 35 1.882 3.659 -6.802 1.00 0.00 C ATOM 520 CG TYR A 35 0.406 3.943 -6.628 1.00 0.00 C ATOM 521 CD1 TYR A 35 -0.477 3.777 -7.685 1.00 0.00 C ATOM 522 CD2 TYR A 35 -0.106 4.358 -5.401 1.00 0.00 C ATOM 523 CE1 TYR A 35 -1.827 4.014 -7.530 1.00 0.00 C ATOM 524 CE2 TYR A 35 -1.458 4.599 -5.241 1.00 0.00 C ATOM 525 CZ TYR A 35 -2.311 4.423 -6.308 1.00 0.00 C ATOM 526 OH TYR A 35 -3.655 4.645 -6.154 1.00 0.00 O ATOM 0 H TYR A 35 1.909 2.331 -4.647 1.00 0.00 H new ATOM 0 HA TYR A 35 1.658 1.637 -7.476 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.442 4.201 -6.040 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.208 4.041 -7.770 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.101 3.457 -8.645 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.562 4.493 -4.563 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.501 3.879 -8.363 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.843 4.923 -4.285 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.837 4.928 -5.233 1.00 0.00 H new ATOM 536 N GLY A 36 4.493 2.126 -5.899 1.00 0.00 N ATOM 537 CA GLY A 36 5.920 1.888 -5.966 1.00 0.00 C ATOM 538 C GLY A 36 6.612 2.763 -6.989 1.00 0.00 C ATOM 539 O GLY A 36 6.428 3.983 -6.998 1.00 0.00 O ATOM 0 H GLY A 36 4.159 2.439 -4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.360 2.066 -4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.098 0.841 -6.210 1.00 0.00 H new ATOM 543 N CYS A 37 7.401 2.140 -7.847 1.00 0.00 N ATOM 544 CA CYS A 37 8.143 2.853 -8.872 1.00 0.00 C ATOM 545 C CYS A 37 8.240 2.001 -10.137 1.00 0.00 C ATOM 546 O CYS A 37 8.994 1.029 -10.181 1.00 0.00 O ATOM 547 CB CYS A 37 9.540 3.224 -8.357 1.00 0.00 C ATOM 548 SG CYS A 37 9.536 4.490 -7.039 1.00 0.00 S ATOM 0 H CYS A 37 7.545 1.130 -7.853 1.00 0.00 H new ATOM 0 HA CYS A 37 7.614 3.774 -9.116 1.00 0.00 H new ATOM 0 HB2 CYS A 37 10.028 2.325 -7.981 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.139 3.586 -9.192 1.00 0.00 H new ATOM 553 N SER A 38 7.436 2.364 -11.138 1.00 0.00 N ATOM 554 CA SER A 38 7.388 1.659 -12.417 1.00 0.00 C ATOM 555 C SER A 38 6.917 0.216 -12.229 1.00 0.00 C ATOM 556 O SER A 38 7.704 -0.719 -12.476 1.00 0.00 O ATOM 557 CB SER A 38 8.754 1.706 -13.111 1.00 0.00 C ATOM 558 OG SER A 38 9.147 3.049 -13.365 1.00 0.00 O ATOM 559 OXT SER A 38 5.754 0.026 -11.814 1.00 0.00 O ATOM 0 H SER A 38 6.798 3.158 -11.083 1.00 0.00 H new ATOM 0 HA SER A 38 6.665 2.164 -13.057 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.501 1.216 -12.486 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.709 1.152 -14.049 1.00 0.00 H new ATOM 0 HG SER A 38 10.022 3.056 -13.807 1.00 0.00 H new TER 565 SER A 38