USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 SER OG : rot 22:sc= 0.219 USER MOD Single : A 19 LYS NZ :NH3+ 147:sc= 1.33 (180deg=0.955) USER MOD Single : A 21 TYR OH : rot 171:sc= 1.24 USER MOD Single : A 24 SER OG : rot -60:sc= 0.901 USER MOD Single : A 29 TYR OH : rot -93:sc= 0.672 USER MOD Single : A 32 SER OG : rot -140:sc= 0.664 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.334 -3.759 -0.489 1.00 0.00 N ATOM 26 CA CYS A 2 -8.989 -3.511 0.017 1.00 0.00 C ATOM 27 C CYS A 2 -8.043 -3.206 -1.135 1.00 0.00 C ATOM 28 O CYS A 2 -8.342 -3.514 -2.291 1.00 0.00 O ATOM 29 CB CYS A 2 -8.497 -4.715 0.830 1.00 0.00 C ATOM 30 SG CYS A 2 -8.579 -6.306 -0.053 1.00 0.00 S ATOM 0 HA CYS A 2 -9.012 -2.644 0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.466 -4.535 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.090 -4.789 1.742 1.00 0.00 H new ATOM 35 N LEU A 3 -6.917 -2.592 -0.813 1.00 0.00 N ATOM 36 CA LEU A 3 -5.919 -2.230 -1.805 1.00 0.00 C ATOM 37 C LEU A 3 -5.074 -3.442 -2.179 1.00 0.00 C ATOM 38 O LEU A 3 -4.531 -4.118 -1.308 1.00 0.00 O ATOM 39 CB LEU A 3 -5.029 -1.122 -1.251 1.00 0.00 C ATOM 40 CG LEU A 3 -5.766 0.150 -0.839 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.816 1.134 -0.178 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.437 0.789 -2.046 1.00 0.00 C ATOM 0 H LEU A 3 -6.669 -2.331 0.141 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.425 -1.874 -2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.489 -1.508 -0.386 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.283 -0.865 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.535 -0.120 -0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.363 2.033 0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.380 0.678 0.711 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.022 1.399 -0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.958 1.695 -1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.682 1.042 -2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.152 0.089 -2.478 1.00 0.00 H new ATOM 54 N ALA A 4 -4.971 -3.718 -3.471 1.00 0.00 N ATOM 55 CA ALA A 4 -4.201 -4.861 -3.946 1.00 0.00 C ATOM 56 C ALA A 4 -2.702 -4.570 -3.960 1.00 0.00 C ATOM 57 O ALA A 4 -2.223 -3.649 -3.295 1.00 0.00 O ATOM 58 CB ALA A 4 -4.684 -5.273 -5.329 1.00 0.00 C ATOM 0 H ALA A 4 -5.410 -3.168 -4.209 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.360 -5.686 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.104 -6.128 -5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.738 -5.546 -5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.556 -4.441 -6.022 1.00 0.00 H new ATOM 64 N GLU A 5 -1.968 -5.367 -4.719 1.00 0.00 N ATOM 65 CA GLU A 5 -0.531 -5.212 -4.825 1.00 0.00 C ATOM 66 C GLU A 5 -0.162 -3.994 -5.653 1.00 0.00 C ATOM 67 O GLU A 5 -0.722 -3.757 -6.724 1.00 0.00 O ATOM 68 CB GLU A 5 0.103 -6.478 -5.400 1.00 0.00 C ATOM 69 CG GLU A 5 -0.641 -7.060 -6.588 1.00 0.00 C ATOM 70 CD GLU A 5 -0.321 -8.524 -6.789 1.00 0.00 C ATOM 71 OE1 GLU A 5 -0.629 -9.326 -5.878 1.00 0.00 O ATOM 72 OE2 GLU A 5 0.248 -8.870 -7.841 1.00 0.00 O ATOM 0 H GLU A 5 -2.350 -6.133 -5.274 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.136 -5.054 -3.821 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.127 -6.254 -5.700 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.159 -7.232 -4.615 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.714 -6.940 -6.439 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.380 -6.504 -7.488 1.00 0.00 H new ATOM 79 N ALA A 6 0.765 -3.218 -5.108 1.00 0.00 N ATOM 80 CA ALA A 6 1.246 -1.986 -5.722 1.00 0.00 C ATOM 81 C ALA A 6 0.122 -0.966 -5.806 1.00 0.00 C ATOM 82 O ALA A 6 -0.032 -0.271 -6.808 1.00 0.00 O ATOM 83 CB ALA A 6 1.849 -2.254 -7.097 1.00 0.00 C ATOM 0 H ALA A 6 1.211 -3.429 -4.215 1.00 0.00 H new ATOM 0 HA ALA A 6 2.037 -1.576 -5.094 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.199 -1.317 -7.530 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.687 -2.943 -6.998 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.092 -2.694 -7.747 1.00 0.00 H new ATOM 89 N ALA A 7 -0.675 -0.888 -4.746 1.00 0.00 N ATOM 90 CA ALA A 7 -1.802 0.047 -4.727 1.00 0.00 C ATOM 91 C ALA A 7 -1.538 1.230 -3.805 1.00 0.00 C ATOM 92 O ALA A 7 -1.102 1.045 -2.674 1.00 0.00 O ATOM 93 CB ALA A 7 -3.076 -0.673 -4.317 1.00 0.00 C ATOM 0 H ALA A 7 -0.568 -1.449 -3.901 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.924 0.440 -5.736 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.906 0.033 -4.307 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.288 -1.471 -5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.949 -1.098 -3.321 1.00 0.00 H new ATOM 99 N ASP A 8 -1.807 2.438 -4.292 1.00 0.00 N ATOM 100 CA ASP A 8 -1.597 3.653 -3.501 1.00 0.00 C ATOM 101 C ASP A 8 -2.512 3.670 -2.282 1.00 0.00 C ATOM 102 O ASP A 8 -3.712 3.407 -2.386 1.00 0.00 O ATOM 103 CB ASP A 8 -1.840 4.909 -4.345 1.00 0.00 C ATOM 104 CG ASP A 8 -1.549 6.191 -3.577 1.00 0.00 C ATOM 105 OD1 ASP A 8 -0.400 6.363 -3.124 1.00 0.00 O ATOM 106 OD2 ASP A 8 -2.463 7.029 -3.434 1.00 0.00 O ATOM 0 H ASP A 8 -2.171 2.605 -5.230 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.560 3.652 -3.166 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.212 4.872 -5.235 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.875 4.920 -4.685 1.00 0.00 H new ATOM 111 N CYS A 9 -1.934 3.969 -1.133 1.00 0.00 N ATOM 112 CA CYS A 9 -2.679 4.021 0.112 1.00 0.00 C ATOM 113 C CYS A 9 -3.225 5.419 0.343 1.00 0.00 C ATOM 114 O CYS A 9 -2.661 6.403 -0.129 1.00 0.00 O ATOM 115 CB CYS A 9 -1.789 3.618 1.285 1.00 0.00 C ATOM 116 SG CYS A 9 -0.650 2.245 0.914 1.00 0.00 S ATOM 0 H CYS A 9 -0.941 4.181 -1.036 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.511 3.320 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.207 4.484 1.600 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.421 3.335 2.127 1.00 0.00 H new ATOM 200 N SER A 16 -8.031 -0.089 2.979 1.00 0.00 N ATOM 201 CA SER A 16 -6.949 -0.758 3.668 1.00 0.00 C ATOM 202 C SER A 16 -6.340 -1.790 2.735 1.00 0.00 C ATOM 203 O SER A 16 -7.038 -2.359 1.907 1.00 0.00 O ATOM 204 CB SER A 16 -7.455 -1.424 4.944 1.00 0.00 C ATOM 205 OG SER A 16 -8.235 -0.519 5.707 1.00 0.00 O ATOM 0 HA SER A 16 -6.191 -0.028 3.952 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.051 -2.301 4.691 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.610 -1.773 5.537 1.00 0.00 H new ATOM 0 HG SER A 16 -8.569 0.196 5.126 1.00 0.00 H new ATOM 211 N CYS A 17 -5.048 -2.009 2.847 1.00 0.00 N ATOM 212 CA CYS A 17 -4.360 -2.964 1.985 1.00 0.00 C ATOM 213 C CYS A 17 -4.826 -4.392 2.250 1.00 0.00 C ATOM 214 O CYS A 17 -4.957 -4.802 3.407 1.00 0.00 O ATOM 215 CB CYS A 17 -2.851 -2.901 2.214 1.00 0.00 C ATOM 216 SG CYS A 17 -2.135 -1.232 2.127 1.00 0.00 S ATOM 0 H CYS A 17 -4.446 -1.542 3.525 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.597 -2.694 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.628 -3.326 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.359 -3.531 1.473 1.00 0.00 H new ATOM 221 N CYS A 18 -5.026 -5.154 1.180 1.00 0.00 N ATOM 222 CA CYS A 18 -5.419 -6.551 1.293 1.00 0.00 C ATOM 223 C CYS A 18 -4.310 -7.304 1.998 1.00 0.00 C ATOM 224 O CYS A 18 -3.161 -6.866 2.002 1.00 0.00 O ATOM 225 CB CYS A 18 -5.658 -7.183 -0.087 1.00 0.00 C ATOM 226 SG CYS A 18 -6.868 -6.319 -1.143 1.00 0.00 S ATOM 0 H CYS A 18 -4.921 -4.824 0.221 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.351 -6.607 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.706 -7.229 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.994 -8.210 0.056 1.00 0.00 H new ATOM 231 N LYS A 19 -4.628 -8.422 2.605 1.00 0.00 N ATOM 232 CA LYS A 19 -3.612 -9.180 3.295 1.00 0.00 C ATOM 233 C LYS A 19 -3.092 -10.304 2.408 1.00 0.00 C ATOM 234 O LYS A 19 -3.813 -10.805 1.548 1.00 0.00 O ATOM 235 CB LYS A 19 -4.133 -9.718 4.626 1.00 0.00 C ATOM 236 CG LYS A 19 -4.815 -8.666 5.497 1.00 0.00 C ATOM 237 CD LYS A 19 -4.007 -7.373 5.575 1.00 0.00 C ATOM 238 CE LYS A 19 -2.598 -7.600 6.104 1.00 0.00 C ATOM 239 NZ LYS A 19 -1.765 -6.372 5.992 1.00 0.00 N ATOM 0 H LYS A 19 -5.566 -8.822 2.636 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.780 -8.512 3.518 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.839 -10.525 4.429 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.301 -10.151 5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.805 -8.450 5.096 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.958 -9.065 6.501 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.952 -6.922 4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.524 -6.663 6.220 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.647 -7.913 7.147 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.127 -8.411 5.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.093 -6.335 6.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.241 -6.389 5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.379 -5.533 6.019 1.00 0.00 H new ATOM 253 N PRO A 20 -1.823 -10.688 2.588 1.00 0.00 N ATOM 254 CA PRO A 20 -0.952 -10.107 3.598 1.00 0.00 C ATOM 255 C PRO A 20 -0.087 -8.950 3.076 1.00 0.00 C ATOM 256 O PRO A 20 1.054 -8.779 3.508 1.00 0.00 O ATOM 257 CB PRO A 20 -0.081 -11.299 3.979 1.00 0.00 C ATOM 258 CG PRO A 20 0.047 -12.101 2.719 1.00 0.00 C ATOM 259 CD PRO A 20 -1.136 -11.751 1.840 1.00 0.00 C ATOM 0 HA PRO A 20 -1.513 -9.659 4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.894 -10.976 4.342 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.540 -11.885 4.776 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.984 -11.872 2.211 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.058 -13.168 2.942 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.816 -11.406 0.857 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.785 -12.612 1.680 1.00 0.00 H new ATOM 267 N TYR A 21 -0.631 -8.150 2.160 1.00 0.00 N ATOM 268 CA TYR A 21 0.102 -7.011 1.604 1.00 0.00 C ATOM 269 C TYR A 21 0.301 -5.939 2.669 1.00 0.00 C ATOM 270 O TYR A 21 -0.463 -5.859 3.640 1.00 0.00 O ATOM 271 CB TYR A 21 -0.613 -6.409 0.380 1.00 0.00 C ATOM 272 CG TYR A 21 -0.979 -7.423 -0.688 1.00 0.00 C ATOM 273 CD1 TYR A 21 -2.042 -8.308 -0.521 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.259 -7.489 -1.868 1.00 0.00 C ATOM 275 CE1 TYR A 21 -2.367 -9.226 -1.501 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.580 -8.403 -2.851 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.631 -9.269 -2.665 1.00 0.00 C ATOM 278 OH TYR A 21 -1.947 -10.178 -3.647 1.00 0.00 O ATOM 0 H TYR A 21 -1.573 -8.268 1.788 1.00 0.00 H new ATOM 0 HA TYR A 21 1.073 -7.379 1.274 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.521 -5.907 0.714 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.028 -5.647 -0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.622 -8.276 0.390 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.569 -6.813 -2.022 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.193 -9.906 -1.356 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.006 -8.438 -3.765 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.428 -9.981 -4.455 1.00 0.00 H new ATOM 288 N LEU A 22 1.334 -5.129 2.500 1.00 0.00 N ATOM 289 CA LEU A 22 1.639 -4.074 3.456 1.00 0.00 C ATOM 290 C LEU A 22 1.947 -2.765 2.738 1.00 0.00 C ATOM 291 O LEU A 22 2.663 -2.754 1.739 1.00 0.00 O ATOM 292 CB LEU A 22 2.827 -4.494 4.326 1.00 0.00 C ATOM 293 CG LEU A 22 3.287 -3.462 5.358 1.00 0.00 C ATOM 294 CD1 LEU A 22 2.202 -3.221 6.398 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.578 -3.915 6.024 1.00 0.00 C ATOM 0 H LEU A 22 1.976 -5.181 1.709 1.00 0.00 H new ATOM 0 HA LEU A 22 0.767 -3.915 4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.564 -5.413 4.850 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.668 -4.728 3.673 1.00 0.00 H new ATOM 0 HG LEU A 22 3.478 -2.521 4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.549 -2.484 7.122 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.303 -2.850 5.906 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.976 -4.156 6.911 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.891 -3.170 6.755 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.413 -4.869 6.526 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.355 -4.032 5.269 1.00 0.00 H new ATOM 307 N CYS A 23 1.394 -1.673 3.249 1.00 0.00 N ATOM 308 CA CYS A 23 1.604 -0.358 2.657 1.00 0.00 C ATOM 309 C CYS A 23 3.003 0.162 2.956 1.00 0.00 C ATOM 310 O CYS A 23 3.376 0.340 4.114 1.00 0.00 O ATOM 311 CB CYS A 23 0.564 0.638 3.177 1.00 0.00 C ATOM 312 SG CYS A 23 0.697 2.293 2.430 1.00 0.00 S ATOM 0 H CYS A 23 0.795 -1.672 4.075 1.00 0.00 H new ATOM 0 HA CYS A 23 1.494 -0.461 1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.433 0.242 2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.669 0.728 4.258 1.00 0.00 H new ATOM 317 N SER A 24 3.768 0.421 1.906 1.00 0.00 N ATOM 318 CA SER A 24 5.107 0.945 2.069 1.00 0.00 C ATOM 319 C SER A 24 5.052 2.468 2.141 1.00 0.00 C ATOM 320 O SER A 24 4.463 3.116 1.269 1.00 0.00 O ATOM 321 CB SER A 24 6.017 0.481 0.925 1.00 0.00 C ATOM 322 OG SER A 24 5.491 0.854 -0.336 1.00 0.00 O ATOM 0 H SER A 24 3.482 0.276 0.938 1.00 0.00 H new ATOM 0 HA SER A 24 5.529 0.563 2.999 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.010 0.913 1.049 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.133 -0.602 0.967 1.00 0.00 H new ATOM 0 HG SER A 24 4.610 0.442 -0.458 1.00 0.00 H new ATOM 328 N CYS A 25 5.665 3.014 3.181 1.00 0.00 N ATOM 329 CA CYS A 25 5.713 4.449 3.414 1.00 0.00 C ATOM 330 C CYS A 25 7.150 4.863 3.677 1.00 0.00 C ATOM 331 O CYS A 25 7.538 5.094 4.822 1.00 0.00 O ATOM 332 CB CYS A 25 4.843 4.845 4.613 1.00 0.00 C ATOM 333 SG CYS A 25 3.115 5.256 4.206 1.00 0.00 S ATOM 0 H CYS A 25 6.148 2.467 3.894 1.00 0.00 H new ATOM 0 HA CYS A 25 5.328 4.956 2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.846 4.026 5.332 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.299 5.704 5.106 1.00 0.00 H new ATOM 338 N ILE A 26 7.941 4.925 2.618 1.00 0.00 N ATOM 339 CA ILE A 26 9.357 5.290 2.718 1.00 0.00 C ATOM 340 C ILE A 26 9.562 6.774 3.039 1.00 0.00 C ATOM 341 O ILE A 26 10.428 7.422 2.457 1.00 0.00 O ATOM 342 CB ILE A 26 10.114 4.948 1.420 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.353 5.475 0.195 1.00 0.00 C ATOM 344 CG2 ILE A 26 10.329 3.447 1.322 1.00 0.00 C ATOM 345 CD1 ILE A 26 10.078 5.257 -1.117 1.00 0.00 C ATOM 0 H ILE A 26 7.628 4.726 1.668 1.00 0.00 H new ATOM 0 HA ILE A 26 9.759 4.703 3.544 1.00 0.00 H new ATOM 0 HB ILE A 26 11.089 5.435 1.443 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.379 4.987 0.147 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.169 6.542 0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.865 3.216 0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.913 3.106 2.177 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.364 2.941 1.317 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.478 5.656 -1.935 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.040 5.768 -1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.238 4.190 -1.271 1.00 0.00 H new ATOM 357 N PHE A 27 8.771 7.288 3.981 1.00 0.00 N ATOM 358 CA PHE A 27 8.845 8.683 4.422 1.00 0.00 C ATOM 359 C PHE A 27 8.573 9.661 3.281 1.00 0.00 C ATOM 360 O PHE A 27 8.870 10.850 3.387 1.00 0.00 O ATOM 361 CB PHE A 27 10.213 8.977 5.053 1.00 0.00 C ATOM 362 CG PHE A 27 10.408 8.376 6.421 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.240 7.016 6.633 1.00 0.00 C ATOM 364 CD2 PHE A 27 10.767 9.176 7.493 1.00 0.00 C ATOM 365 CE1 PHE A 27 10.424 6.467 7.887 1.00 0.00 C ATOM 366 CE2 PHE A 27 10.954 8.632 8.751 1.00 0.00 C ATOM 367 CZ PHE A 27 10.781 7.276 8.948 1.00 0.00 C ATOM 0 H PHE A 27 8.055 6.745 4.464 1.00 0.00 H new ATOM 0 HA PHE A 27 8.066 8.825 5.171 1.00 0.00 H new ATOM 0 HB2 PHE A 27 10.993 8.603 4.390 1.00 0.00 H new ATOM 0 HB3 PHE A 27 10.344 10.057 5.122 1.00 0.00 H new ATOM 0 HD1 PHE A 27 9.962 6.378 5.807 1.00 0.00 H new ATOM 0 HD2 PHE A 27 10.903 10.237 7.345 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.289 5.406 8.038 1.00 0.00 H new ATOM 0 HE2 PHE A 27 11.235 9.267 9.578 1.00 0.00 H new ATOM 0 HZ PHE A 27 10.925 6.849 9.930 1.00 0.00 H new ATOM 377 N PHE A 28 7.995 9.156 2.203 1.00 0.00 N ATOM 378 CA PHE A 28 7.671 9.972 1.041 1.00 0.00 C ATOM 379 C PHE A 28 6.459 9.406 0.317 1.00 0.00 C ATOM 380 O PHE A 28 6.310 8.188 0.199 1.00 0.00 O ATOM 381 CB PHE A 28 8.848 10.039 0.051 1.00 0.00 C ATOM 382 CG PHE A 28 10.032 10.838 0.525 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.092 12.204 0.304 1.00 0.00 C ATOM 384 CD2 PHE A 28 11.083 10.224 1.190 1.00 0.00 C ATOM 385 CE1 PHE A 28 11.177 12.944 0.738 1.00 0.00 C ATOM 386 CE2 PHE A 28 12.169 10.957 1.626 1.00 0.00 C ATOM 387 CZ PHE A 28 12.216 12.318 1.400 1.00 0.00 C ATOM 0 H PHE A 28 7.738 8.174 2.107 1.00 0.00 H new ATOM 0 HA PHE A 28 7.456 10.977 1.404 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.178 9.023 -0.167 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.491 10.467 -0.886 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.282 12.697 -0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 28 11.052 9.159 1.369 1.00 0.00 H new ATOM 0 HE1 PHE A 28 11.212 14.009 0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.980 10.466 2.143 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.064 12.893 1.740 1.00 0.00 H new ATOM 397 N TYR A 29 5.615 10.295 -0.184 1.00 0.00 N ATOM 398 CA TYR A 29 4.433 9.897 -0.933 1.00 0.00 C ATOM 399 C TYR A 29 4.873 9.571 -2.364 1.00 0.00 C ATOM 400 O TYR A 29 5.872 10.116 -2.833 1.00 0.00 O ATOM 401 CB TYR A 29 3.393 11.030 -0.922 1.00 0.00 C ATOM 402 CG TYR A 29 1.962 10.568 -1.128 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.371 9.662 -0.255 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.203 11.041 -2.193 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.066 9.236 -0.439 1.00 0.00 C ATOM 406 CE2 TYR A 29 -0.102 10.621 -2.382 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.666 9.719 -1.504 1.00 0.00 C ATOM 408 OH TYR A 29 -1.966 9.305 -1.688 1.00 0.00 O ATOM 0 H TYR A 29 5.728 11.304 -0.084 1.00 0.00 H new ATOM 0 HA TYR A 29 3.968 9.021 -0.481 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.458 11.558 0.029 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.647 11.747 -1.703 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.940 9.284 0.582 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.639 11.748 -2.884 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.376 8.529 0.248 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.677 10.998 -3.215 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.982 8.536 -2.296 1.00 0.00 H new ATOM 418 N PRO A 30 4.172 8.680 -3.077 1.00 0.00 N ATOM 419 CA PRO A 30 2.983 7.993 -2.600 1.00 0.00 C ATOM 420 C PRO A 30 3.265 6.660 -1.909 1.00 0.00 C ATOM 421 O PRO A 30 4.062 5.846 -2.388 1.00 0.00 O ATOM 422 CB PRO A 30 2.180 7.763 -3.889 1.00 0.00 C ATOM 423 CG PRO A 30 3.118 8.022 -5.034 1.00 0.00 C ATOM 424 CD PRO A 30 4.479 8.278 -4.447 1.00 0.00 C ATOM 0 HA PRO A 30 2.471 8.580 -1.837 1.00 0.00 H new ATOM 0 HB2 PRO A 30 1.794 6.744 -3.928 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.320 8.432 -3.934 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.145 7.167 -5.710 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.784 8.879 -5.618 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.106 7.387 -4.476 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.012 9.060 -4.988 1.00 0.00 H new ATOM 432 N CYS A 31 2.564 6.425 -0.810 1.00 0.00 N ATOM 433 CA CYS A 31 2.686 5.174 -0.084 1.00 0.00 C ATOM 434 C CYS A 31 1.864 4.136 -0.817 1.00 0.00 C ATOM 435 O CYS A 31 0.783 4.444 -1.304 1.00 0.00 O ATOM 436 CB CYS A 31 2.176 5.311 1.349 1.00 0.00 C ATOM 437 SG CYS A 31 3.246 6.280 2.458 1.00 0.00 S ATOM 0 H CYS A 31 1.904 7.087 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 31 3.735 4.884 -0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.190 5.774 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.050 4.314 1.771 1.00 0.00 H new ATOM 442 N SER A 32 2.360 2.924 -0.938 1.00 0.00 N ATOM 443 CA SER A 32 1.608 1.920 -1.671 1.00 0.00 C ATOM 444 C SER A 32 1.757 0.523 -1.092 1.00 0.00 C ATOM 445 O SER A 32 2.847 0.115 -0.691 1.00 0.00 O ATOM 446 CB SER A 32 2.043 1.938 -3.139 1.00 0.00 C ATOM 447 OG SER A 32 3.420 2.274 -3.255 1.00 0.00 O ATOM 0 H SER A 32 3.252 2.612 -0.553 1.00 0.00 H new ATOM 0 HA SER A 32 0.552 2.174 -1.585 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.864 0.961 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.441 2.658 -3.692 1.00 0.00 H new ATOM 0 HG SER A 32 3.548 2.870 -4.022 1.00 0.00 H new ATOM 453 N CYS A 33 0.648 -0.210 -1.072 1.00 0.00 N ATOM 454 CA CYS A 33 0.636 -1.572 -0.575 1.00 0.00 C ATOM 455 C CYS A 33 1.423 -2.442 -1.525 1.00 0.00 C ATOM 456 O CYS A 33 1.195 -2.400 -2.736 1.00 0.00 O ATOM 457 CB CYS A 33 -0.791 -2.107 -0.461 1.00 0.00 C ATOM 458 SG CYS A 33 -1.998 -0.879 0.136 1.00 0.00 S ATOM 0 H CYS A 33 -0.259 0.125 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 33 1.083 -1.586 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.111 -2.470 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.794 -2.963 0.214 1.00 0.00 H new ATOM 463 N ARG A 34 2.351 -3.202 -0.968 1.00 0.00 N ATOM 464 CA ARG A 34 3.204 -4.088 -1.737 1.00 0.00 C ATOM 465 C ARG A 34 2.953 -5.532 -1.319 1.00 0.00 C ATOM 466 O ARG A 34 2.586 -5.792 -0.167 1.00 0.00 O ATOM 467 CB ARG A 34 4.680 -3.730 -1.513 1.00 0.00 C ATOM 468 CG ARG A 34 5.010 -2.268 -1.785 1.00 0.00 C ATOM 469 CD ARG A 34 4.723 -1.879 -3.228 1.00 0.00 C ATOM 470 NE ARG A 34 4.909 -0.443 -3.464 1.00 0.00 N ATOM 471 CZ ARG A 34 6.087 0.187 -3.434 1.00 0.00 C ATOM 472 NH1 ARG A 34 7.216 -0.490 -3.228 1.00 0.00 N ATOM 473 NH2 ARG A 34 6.132 1.501 -3.618 1.00 0.00 N ATOM 0 H ARG A 34 2.534 -3.221 0.035 1.00 0.00 H new ATOM 0 HA ARG A 34 2.972 -3.973 -2.796 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.949 -3.967 -0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.297 -4.357 -2.156 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.428 -1.634 -1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.061 -2.086 -1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.379 -2.442 -3.891 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.700 -2.157 -3.481 1.00 0.00 H new ATOM 0 HE ARG A 34 4.079 0.115 -3.666 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.187 -1.500 -3.091 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.109 0.002 -3.207 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.271 2.023 -3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.028 1.989 -3.596 1.00 0.00 H new ATOM 487 N PRO A 35 3.154 -6.486 -2.245 1.00 0.00 N ATOM 488 CA PRO A 35 2.962 -7.910 -1.965 1.00 0.00 C ATOM 489 C PRO A 35 3.886 -8.373 -0.851 1.00 0.00 C ATOM 490 O PRO A 35 4.971 -7.819 -0.671 1.00 0.00 O ATOM 491 CB PRO A 35 3.321 -8.617 -3.275 1.00 0.00 C ATOM 492 CG PRO A 35 3.374 -7.556 -4.324 1.00 0.00 C ATOM 493 CD PRO A 35 3.600 -6.244 -3.625 1.00 0.00 C ATOM 0 HA PRO A 35 1.945 -8.126 -1.637 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.280 -9.128 -3.191 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.577 -9.374 -3.525 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.177 -7.757 -5.033 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.445 -7.533 -4.894 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.649 -5.951 -3.658 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.030 -5.441 -4.092 1.00 0.00 H new