USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 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 26 ASN : amide:sc= -0.416 K(o=-0.41,f=-7.3!) USER MOD Set 1.2: A 46 TYR OH : rot 34:sc= 0.00607 USER MOD Single : A 19 LYS NZ :NH3+ -143:sc= -0.0163 (180deg=-0.39) USER MOD Single : A 35 HIS : no HE2:sc= -2.76 K(o=-2.8,f=-3.5!) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 42 TYR OH : rot -145:sc= 0.696 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 18 5.185 8.887 0.477 1.00 0.00 N ATOM 38 CA PRO A 18 3.973 9.701 0.376 1.00 0.00 C ATOM 39 C PRO A 18 3.714 10.180 -1.056 1.00 0.00 C ATOM 40 O PRO A 18 3.712 11.382 -1.332 1.00 0.00 O ATOM 41 CB PRO A 18 4.282 10.875 1.305 1.00 0.00 C ATOM 42 CG PRO A 18 5.761 11.045 1.220 1.00 0.00 C ATOM 43 CD PRO A 18 6.340 9.677 0.949 1.00 0.00 C ATOM 0 HA PRO A 18 3.071 9.152 0.646 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.761 11.778 0.989 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.965 10.666 2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.025 11.742 0.424 1.00 0.00 H new ATOM 0 HG3 PRO A 18 6.157 11.456 2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.129 9.719 0.198 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.779 9.244 1.848 1.00 0.00 H new ATOM 51 N LYS A 19 3.500 9.225 -1.965 1.00 0.00 N ATOM 52 CA LYS A 19 3.245 9.540 -3.370 1.00 0.00 C ATOM 53 C LYS A 19 1.922 8.931 -3.845 1.00 0.00 C ATOM 54 O LYS A 19 1.802 8.511 -4.999 1.00 0.00 O ATOM 55 CB LYS A 19 4.398 9.025 -4.242 1.00 0.00 C ATOM 56 CG LYS A 19 5.765 9.553 -3.831 1.00 0.00 C ATOM 57 CD LYS A 19 5.840 11.068 -3.943 1.00 0.00 C ATOM 58 CE LYS A 19 7.197 11.593 -3.496 1.00 0.00 C ATOM 59 NZ LYS A 19 7.483 11.266 -2.070 1.00 0.00 N ATOM 0 H LYS A 19 3.499 8.228 -1.751 1.00 0.00 H new ATOM 0 HA LYS A 19 3.174 10.624 -3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.413 7.936 -4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.209 9.303 -5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.977 9.253 -2.805 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.533 9.103 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.654 11.367 -4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.056 11.518 -3.334 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.976 11.167 -4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.230 12.674 -3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.991 12.058 -1.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.589 11.103 -1.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.070 10.409 -2.021 1.00 0.00 H new ATOM 73 N ARG A 20 0.928 8.888 -2.955 1.00 0.00 N ATOM 74 CA ARG A 20 -0.380 8.331 -3.297 1.00 0.00 C ATOM 75 C ARG A 20 -1.367 9.419 -3.732 1.00 0.00 C ATOM 76 O ARG A 20 -2.582 9.204 -3.704 1.00 0.00 O ATOM 77 CB ARG A 20 -0.954 7.534 -2.119 1.00 0.00 C ATOM 78 CG ARG A 20 -0.284 6.182 -1.902 1.00 0.00 C ATOM 79 CD ARG A 20 1.182 6.325 -1.514 1.00 0.00 C ATOM 80 NE ARG A 20 1.355 7.079 -0.271 1.00 0.00 N ATOM 81 CZ ARG A 20 0.984 6.639 0.935 1.00 0.00 C ATOM 82 NH1 ARG A 20 0.459 5.425 1.083 1.00 0.00 N ATOM 83 NH2 ARG A 20 1.152 7.414 2.001 1.00 0.00 N ATOM 0 H ARG A 20 1.004 9.231 -1.997 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.234 7.658 -4.142 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.856 8.127 -1.210 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.020 7.378 -2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.814 5.637 -1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.361 5.589 -2.813 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.624 5.335 -1.401 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.722 6.825 -2.318 1.00 0.00 H new ATOM 0 HE ARG A 20 1.787 8.001 -0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.336 4.820 0.271 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.179 5.100 2.008 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.563 8.342 1.897 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.870 7.081 2.923 1.00 0.00 H new ATOM 114 N VAL A 22 -1.896 10.491 -6.724 1.00 0.00 N ATOM 115 CA VAL A 22 -2.572 9.957 -7.901 1.00 0.00 C ATOM 116 C VAL A 22 -3.247 8.629 -7.562 1.00 0.00 C ATOM 117 O VAL A 22 -4.342 8.342 -8.044 1.00 0.00 O ATOM 118 CB VAL A 22 -1.589 9.738 -9.071 1.00 0.00 C ATOM 119 CG1 VAL A 22 -2.331 9.295 -10.324 1.00 0.00 C ATOM 120 CG2 VAL A 22 -0.781 11.000 -9.339 1.00 0.00 C ATOM 0 HA VAL A 22 -3.319 10.689 -8.208 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.897 8.945 -8.789 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.619 9.147 -11.135 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.855 8.360 -10.125 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.052 10.061 -10.610 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.095 10.824 -10.167 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.456 11.817 -9.595 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.213 11.265 -8.447 1.00 0.00 H new ATOM 130 N CYS A 23 -2.577 7.831 -6.722 1.00 0.00 N ATOM 131 CA CYS A 23 -3.090 6.527 -6.294 1.00 0.00 C ATOM 132 C CYS A 23 -4.531 6.628 -5.789 1.00 0.00 C ATOM 133 O CYS A 23 -5.354 5.757 -6.071 1.00 0.00 O ATOM 134 CB CYS A 23 -2.192 5.950 -5.196 1.00 0.00 C ATOM 135 SG CYS A 23 -2.680 4.293 -4.621 1.00 0.00 S ATOM 0 H CYS A 23 -1.669 8.070 -6.323 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.084 5.864 -7.159 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.168 5.906 -5.567 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.194 6.632 -4.346 1.00 0.00 H new ATOM 157 N LEU A 25 -6.811 8.629 -6.744 1.00 0.00 N ATOM 158 CA LEU A 25 -7.710 8.808 -7.883 1.00 0.00 C ATOM 159 C LEU A 25 -8.092 7.459 -8.493 1.00 0.00 C ATOM 160 O LEU A 25 -9.277 7.138 -8.607 1.00 0.00 O ATOM 161 CB LEU A 25 -7.053 9.710 -8.940 1.00 0.00 C ATOM 162 CG LEU A 25 -7.932 10.089 -10.141 1.00 0.00 C ATOM 163 CD1 LEU A 25 -8.211 8.878 -11.019 1.00 0.00 C ATOM 164 CD2 LEU A 25 -9.235 10.721 -9.671 1.00 0.00 C ATOM 0 HA LEU A 25 -8.622 9.289 -7.529 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.724 10.627 -8.452 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.160 9.209 -9.312 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.388 10.820 -10.739 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.835 9.175 -11.861 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.270 8.473 -11.390 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.728 8.117 -10.435 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.845 10.983 -10.536 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.778 10.013 -9.045 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.016 11.620 -9.095 1.00 0.00 H new ATOM 176 N ASN A 26 -7.086 6.672 -8.882 1.00 0.00 N ATOM 177 CA ASN A 26 -7.323 5.358 -9.481 1.00 0.00 C ATOM 178 C ASN A 26 -7.572 4.298 -8.405 1.00 0.00 C ATOM 179 O ASN A 26 -6.686 3.994 -7.605 1.00 0.00 O ATOM 180 CB ASN A 26 -6.143 4.946 -10.372 1.00 0.00 C ATOM 181 CG ASN A 26 -4.814 4.949 -9.636 1.00 0.00 C ATOM 182 OD1 ASN A 26 -4.353 5.989 -9.173 1.00 0.00 O ATOM 183 ND2 ASN A 26 -4.192 3.783 -9.521 1.00 0.00 N ATOM 0 H ASN A 26 -6.101 6.922 -8.793 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.217 5.431 -10.100 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.328 3.949 -10.772 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.083 5.625 -11.222 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.298 3.728 -9.034 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.608 2.941 -9.920 1.00 0.00 H new ATOM 190 N PRO A 27 -8.793 3.725 -8.369 1.00 0.00 N ATOM 191 CA PRO A 27 -9.162 2.701 -7.383 1.00 0.00 C ATOM 192 C PRO A 27 -8.525 1.340 -7.673 1.00 0.00 C ATOM 193 O PRO A 27 -9.141 0.468 -8.291 1.00 0.00 O ATOM 194 CB PRO A 27 -10.686 2.629 -7.509 1.00 0.00 C ATOM 195 CG PRO A 27 -10.968 3.033 -8.914 1.00 0.00 C ATOM 196 CD PRO A 27 -9.911 4.038 -9.282 1.00 0.00 C ATOM 0 HA PRO A 27 -8.814 2.955 -6.382 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -11.053 1.623 -7.305 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -11.174 3.297 -6.799 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -10.935 2.171 -9.581 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -11.964 3.466 -9.002 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -9.614 3.941 -10.326 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -10.265 5.060 -9.145 1.00 0.00 H new ATOM 204 N ASP A 28 -7.287 1.164 -7.211 1.00 0.00 N ATOM 205 CA ASP A 28 -6.557 -0.087 -7.404 1.00 0.00 C ATOM 206 C ASP A 28 -5.481 -0.239 -6.330 1.00 0.00 C ATOM 207 O ASP A 28 -5.568 -1.124 -5.476 1.00 0.00 O ATOM 208 CB ASP A 28 -5.928 -0.136 -8.803 1.00 0.00 C ATOM 209 CG ASP A 28 -5.385 -1.511 -9.157 1.00 0.00 C ATOM 210 OD1 ASP A 28 -4.489 -2.006 -8.440 1.00 0.00 O ATOM 211 OD2 ASP A 28 -5.859 -2.095 -10.154 1.00 0.00 O ATOM 0 H ASP A 28 -6.767 1.876 -6.698 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.260 -0.916 -7.316 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -6.674 0.156 -9.542 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.120 0.594 -8.859 1.00 0.00 H new ATOM 216 N CYS A 29 -4.478 0.643 -6.368 1.00 0.00 N ATOM 217 CA CYS A 29 -3.396 0.621 -5.385 1.00 0.00 C ATOM 218 C CYS A 29 -3.918 1.037 -4.011 1.00 0.00 C ATOM 219 O CYS A 29 -3.597 0.410 -3.000 1.00 0.00 O ATOM 220 CB CYS A 29 -2.249 1.538 -5.822 1.00 0.00 C ATOM 221 SG CYS A 29 -2.773 3.208 -6.330 1.00 0.00 S ATOM 0 H CYS A 29 -4.395 1.379 -7.069 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.013 -0.397 -5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.538 1.628 -5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.720 1.068 -6.651 1.00 0.00 H new ATOM 226 N ASP A 30 -4.745 2.085 -3.988 1.00 0.00 N ATOM 227 CA ASP A 30 -5.339 2.571 -2.744 1.00 0.00 C ATOM 228 C ASP A 30 -6.384 1.581 -2.228 1.00 0.00 C ATOM 229 O ASP A 30 -6.515 1.378 -1.021 1.00 0.00 O ATOM 230 CB ASP A 30 -5.966 3.965 -2.935 1.00 0.00 C ATOM 231 CG ASP A 30 -7.003 4.045 -4.055 1.00 0.00 C ATOM 232 OD1 ASP A 30 -7.114 3.093 -4.858 1.00 0.00 O ATOM 233 OD2 ASP A 30 -7.692 5.081 -4.140 1.00 0.00 O ATOM 0 H ASP A 30 -5.017 2.612 -4.818 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.544 2.658 -2.003 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.436 4.270 -2.000 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.171 4.682 -3.141 1.00 0.00 H new ATOM 238 N GLU A 31 -7.110 0.956 -3.160 1.00 0.00 N ATOM 239 CA GLU A 31 -8.133 -0.029 -2.824 1.00 0.00 C ATOM 240 C GLU A 31 -7.503 -1.267 -2.182 1.00 0.00 C ATOM 241 O GLU A 31 -8.119 -1.918 -1.336 1.00 0.00 O ATOM 242 CB GLU A 31 -8.912 -0.422 -4.082 1.00 0.00 C ATOM 243 CG GLU A 31 -10.030 -1.423 -3.830 1.00 0.00 C ATOM 244 CD GLU A 31 -10.787 -1.783 -5.095 1.00 0.00 C ATOM 245 OE1 GLU A 31 -10.159 -2.321 -6.032 1.00 0.00 O ATOM 246 OE2 GLU A 31 -12.008 -1.527 -5.149 1.00 0.00 O ATOM 0 H GLU A 31 -7.004 1.120 -4.161 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.820 0.416 -2.104 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.337 0.477 -4.529 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.218 -0.843 -4.810 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.610 -2.329 -3.392 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.726 -1.009 -3.100 1.00 0.00 H new ATOM 253 N LEU A 32 -6.266 -1.579 -2.584 1.00 0.00 N ATOM 254 CA LEU A 32 -5.545 -2.728 -2.042 1.00 0.00 C ATOM 255 C LEU A 32 -5.340 -2.579 -0.533 1.00 0.00 C ATOM 256 O LEU A 32 -5.316 -3.570 0.197 1.00 0.00 O ATOM 257 CB LEU A 32 -4.187 -2.881 -2.736 1.00 0.00 C ATOM 258 CG LEU A 32 -3.407 -4.147 -2.371 1.00 0.00 C ATOM 259 CD1 LEU A 32 -4.124 -5.386 -2.889 1.00 0.00 C ATOM 260 CD2 LEU A 32 -1.991 -4.078 -2.921 1.00 0.00 C ATOM 0 H LEU A 32 -5.746 -1.049 -3.284 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.144 -3.620 -2.227 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.345 -2.869 -3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.574 -2.013 -2.494 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.350 -4.214 -1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.554 -6.275 -2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.118 -5.444 -2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.214 -5.327 -3.974 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.451 -4.986 -2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.026 -3.985 -4.006 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.479 -3.213 -2.499 1.00 0.00 H new ATOM 272 N ALA A 33 -5.194 -1.331 -0.071 1.00 0.00 N ATOM 273 CA ALA A 33 -4.991 -1.052 1.349 1.00 0.00 C ATOM 274 C ALA A 33 -6.320 -0.988 2.111 1.00 0.00 C ATOM 275 O ALA A 33 -6.548 -0.074 2.908 1.00 0.00 O ATOM 276 CB ALA A 33 -4.211 0.247 1.520 1.00 0.00 C ATOM 0 H ALA A 33 -5.213 -0.501 -0.663 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.413 -1.873 1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -4.065 0.446 2.582 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.241 0.156 1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -4.769 1.068 1.070 1.00 0.00 H new ATOM 282 N ASP A 34 -7.189 -1.970 1.870 1.00 0.00 N ATOM 283 CA ASP A 34 -8.489 -2.036 2.535 1.00 0.00 C ATOM 284 C ASP A 34 -8.734 -3.435 3.094 1.00 0.00 C ATOM 285 O ASP A 34 -8.986 -3.599 4.289 1.00 0.00 O ATOM 286 CB ASP A 34 -9.617 -1.654 1.568 1.00 0.00 C ATOM 287 CG ASP A 34 -9.588 -0.187 1.174 1.00 0.00 C ATOM 288 OD1 ASP A 34 -8.610 0.240 0.526 1.00 0.00 O ATOM 289 OD2 ASP A 34 -10.547 0.537 1.516 1.00 0.00 O ATOM 0 H ASP A 34 -7.014 -2.733 1.216 1.00 0.00 H new ATOM 0 HA ASP A 34 -8.482 -1.323 3.359 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.542 -2.267 0.670 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.577 -1.882 2.030 1.00 0.00 H new ATOM 294 N HIS A 35 -8.652 -4.440 2.221 1.00 0.00 N ATOM 295 CA HIS A 35 -8.860 -5.832 2.624 1.00 0.00 C ATOM 296 C HIS A 35 -7.561 -6.491 3.109 1.00 0.00 C ATOM 297 O HIS A 35 -7.605 -7.540 3.754 1.00 0.00 O ATOM 298 CB HIS A 35 -9.478 -6.650 1.478 1.00 0.00 C ATOM 299 CG HIS A 35 -8.677 -6.670 0.206 1.00 0.00 C ATOM 300 ND1 HIS A 35 -9.053 -7.405 -0.899 1.00 0.00 N ATOM 301 CD2 HIS A 35 -7.530 -6.038 -0.143 1.00 0.00 C ATOM 302 CE1 HIS A 35 -8.174 -7.225 -1.867 1.00 0.00 C ATOM 303 NE2 HIS A 35 -7.240 -6.400 -1.435 1.00 0.00 N ATOM 0 H HIS A 35 -8.443 -4.316 1.230 1.00 0.00 H new ATOM 0 HA HIS A 35 -9.557 -5.820 3.462 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.617 -7.676 1.818 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.468 -6.250 1.260 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.882 -7.996 -0.959 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.951 -5.373 0.480 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.213 -7.677 -2.847 1.00 0.00 H new ATOM 312 N ILE A 36 -6.410 -5.876 2.808 1.00 0.00 N ATOM 313 CA ILE A 36 -5.119 -6.423 3.231 1.00 0.00 C ATOM 314 C ILE A 36 -4.207 -5.343 3.823 1.00 0.00 C ATOM 315 O ILE A 36 -3.573 -5.566 4.855 1.00 0.00 O ATOM 316 CB ILE A 36 -4.385 -7.149 2.078 1.00 0.00 C ATOM 317 CG1 ILE A 36 -4.113 -6.201 0.905 1.00 0.00 C ATOM 318 CG2 ILE A 36 -5.192 -8.355 1.614 1.00 0.00 C ATOM 319 CD1 ILE A 36 -3.303 -6.833 -0.207 1.00 0.00 C ATOM 0 H ILE A 36 -6.348 -5.007 2.278 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.344 -7.154 4.008 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.423 -7.494 2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -5.064 -5.855 0.500 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.585 -5.322 1.274 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.664 -8.856 0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.321 -9.048 2.445 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.169 -8.025 1.261 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.149 -6.105 -1.004 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -2.337 -7.154 0.183 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.839 -7.696 -0.603 1.00 0.00 H new ATOM 331 N GLY A 37 -4.144 -4.177 3.173 1.00 0.00 N ATOM 332 CA GLY A 37 -3.305 -3.093 3.664 1.00 0.00 C ATOM 333 C GLY A 37 -1.848 -3.250 3.265 1.00 0.00 C ATOM 334 O GLY A 37 -0.983 -3.414 4.126 1.00 0.00 O ATOM 0 H GLY A 37 -4.658 -3.966 2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.682 -2.145 3.280 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.377 -3.048 4.751 1.00 0.00 H new ATOM 338 N PHE A 38 -1.578 -3.201 1.958 1.00 0.00 N ATOM 339 CA PHE A 38 -0.213 -3.342 1.447 1.00 0.00 C ATOM 340 C PHE A 38 0.164 -2.196 0.509 1.00 0.00 C ATOM 341 O PHE A 38 1.229 -1.593 0.659 1.00 0.00 O ATOM 342 CB PHE A 38 -0.041 -4.680 0.718 1.00 0.00 C ATOM 343 CG PHE A 38 -0.027 -5.876 1.629 1.00 0.00 C ATOM 344 CD1 PHE A 38 -1.131 -6.194 2.401 1.00 0.00 C ATOM 345 CD2 PHE A 38 1.096 -6.683 1.710 1.00 0.00 C ATOM 346 CE1 PHE A 38 -1.117 -7.292 3.238 1.00 0.00 C ATOM 347 CE2 PHE A 38 1.117 -7.784 2.545 1.00 0.00 C ATOM 348 CZ PHE A 38 0.009 -8.089 3.310 1.00 0.00 C ATOM 0 H PHE A 38 -2.285 -3.065 1.236 1.00 0.00 H new ATOM 0 HA PHE A 38 0.454 -3.311 2.308 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.850 -4.795 -0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.890 -4.656 0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.015 -5.575 2.348 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.965 -6.449 1.114 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.985 -7.527 3.836 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.999 -8.405 2.599 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.023 -8.949 3.963 1.00 0.00 H new ATOM 358 N GLN A 39 -0.705 -1.913 -0.468 1.00 0.00 N ATOM 359 CA GLN A 39 -0.460 -0.852 -1.449 1.00 0.00 C ATOM 360 C GLN A 39 0.750 -1.181 -2.331 1.00 0.00 C ATOM 361 O GLN A 39 1.402 -0.283 -2.870 1.00 0.00 O ATOM 362 CB GLN A 39 -0.254 0.500 -0.754 1.00 0.00 C ATOM 363 CG GLN A 39 -1.458 0.961 0.050 1.00 0.00 C ATOM 364 CD GLN A 39 -1.248 2.319 0.692 1.00 0.00 C ATOM 365 OE1 GLN A 39 -0.348 2.498 1.513 1.00 0.00 O ATOM 366 NE2 GLN A 39 -2.080 3.288 0.320 1.00 0.00 N ATOM 0 H GLN A 39 -1.588 -2.407 -0.600 1.00 0.00 H new ATOM 0 HA GLN A 39 -1.342 -0.785 -2.087 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.609 0.431 -0.092 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.020 1.254 -1.506 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.331 1.003 -0.602 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.675 0.227 0.826 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.812 3.097 -0.364 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.986 4.222 0.718 1.00 0.00 H new ATOM 375 N GLU A 40 1.039 -2.477 -2.479 1.00 0.00 N ATOM 376 CA GLU A 40 2.161 -2.933 -3.298 1.00 0.00 C ATOM 377 C GLU A 40 1.828 -2.852 -4.790 1.00 0.00 C ATOM 378 O GLU A 40 2.724 -2.702 -5.623 1.00 0.00 O ATOM 379 CB GLU A 40 2.550 -4.367 -2.921 1.00 0.00 C ATOM 380 CG GLU A 40 1.415 -5.373 -3.066 1.00 0.00 C ATOM 381 CD GLU A 40 1.823 -6.780 -2.669 1.00 0.00 C ATOM 382 OE1 GLU A 40 2.720 -7.348 -3.329 1.00 0.00 O ATOM 383 OE2 GLU A 40 1.247 -7.313 -1.697 1.00 0.00 O ATOM 0 H GLU A 40 0.508 -3.229 -2.040 1.00 0.00 H new ATOM 0 HA GLU A 40 3.006 -2.273 -3.103 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.385 -4.683 -3.547 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.903 -4.378 -1.890 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.574 -5.056 -2.450 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.069 -5.378 -4.100 1.00 0.00 H new ATOM 390 N ALA A 41 0.535 -2.948 -5.116 1.00 0.00 N ATOM 391 CA ALA A 41 0.077 -2.882 -6.503 1.00 0.00 C ATOM 392 C ALA A 41 0.536 -1.593 -7.185 1.00 0.00 C ATOM 393 O ALA A 41 0.852 -1.599 -8.373 1.00 0.00 O ATOM 394 CB ALA A 41 -1.440 -3.001 -6.561 1.00 0.00 C ATOM 0 H ALA A 41 -0.213 -3.072 -4.434 1.00 0.00 H new ATOM 0 HA ALA A 41 0.522 -3.718 -7.043 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.770 -2.951 -7.599 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.747 -3.953 -6.129 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.891 -2.184 -5.997 1.00 0.00 H new ATOM 400 N TYR A 42 0.572 -0.495 -6.424 1.00 0.00 N ATOM 401 CA TYR A 42 0.996 0.810 -6.943 1.00 0.00 C ATOM 402 C TYR A 42 2.220 0.682 -7.857 1.00 0.00 C ATOM 403 O TYR A 42 2.224 1.205 -8.970 1.00 0.00 O ATOM 404 CB TYR A 42 1.300 1.755 -5.771 1.00 0.00 C ATOM 405 CG TYR A 42 1.713 3.158 -6.176 1.00 0.00 C ATOM 406 CD1 TYR A 42 2.911 3.391 -6.839 1.00 0.00 C ATOM 407 CD2 TYR A 42 0.905 4.249 -5.881 1.00 0.00 C ATOM 408 CE1 TYR A 42 3.292 4.670 -7.196 1.00 0.00 C ATOM 409 CE2 TYR A 42 1.278 5.531 -6.238 1.00 0.00 C ATOM 410 CZ TYR A 42 2.473 5.736 -6.894 1.00 0.00 C ATOM 411 OH TYR A 42 2.853 7.011 -7.248 1.00 0.00 O ATOM 0 H TYR A 42 0.310 -0.484 -5.438 1.00 0.00 H new ATOM 0 HA TYR A 42 0.183 1.221 -7.541 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.416 1.820 -5.137 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.095 1.318 -5.167 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.555 2.558 -7.079 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.030 4.093 -5.364 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.228 4.834 -7.710 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.637 6.368 -6.004 1.00 0.00 H new ATOM 0 HH TYR A 42 2.556 7.644 -6.561 1.00 0.00 H new ATOM 421 N ARG A 43 3.251 -0.018 -7.377 1.00 0.00 N ATOM 422 CA ARG A 43 4.485 -0.217 -8.147 1.00 0.00 C ATOM 423 C ARG A 43 4.212 -0.868 -9.506 1.00 0.00 C ATOM 424 O ARG A 43 4.844 -0.524 -10.506 1.00 0.00 O ATOM 425 CB ARG A 43 5.469 -1.090 -7.363 1.00 0.00 C ATOM 426 CG ARG A 43 5.878 -0.513 -6.017 1.00 0.00 C ATOM 427 CD ARG A 43 6.915 -1.392 -5.332 1.00 0.00 C ATOM 428 NE ARG A 43 7.285 -0.891 -4.007 1.00 0.00 N ATOM 429 CZ ARG A 43 6.473 -0.898 -2.944 1.00 0.00 C ATOM 430 NH1 ARG A 43 5.246 -1.405 -3.030 1.00 0.00 N ATOM 431 NH2 ARG A 43 6.898 -0.405 -1.786 1.00 0.00 N ATOM 0 H ARG A 43 3.257 -0.458 -6.457 1.00 0.00 H new ATOM 0 HA ARG A 43 4.917 0.769 -8.318 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.021 -2.071 -7.204 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.363 -1.243 -7.967 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.282 0.490 -6.156 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.000 -0.417 -5.378 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.523 -2.405 -5.238 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.806 -1.452 -5.957 1.00 0.00 H new ATOM 0 HE ARG A 43 8.224 -0.512 -3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.916 -1.794 -3.913 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.636 -1.405 -2.213 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.841 -0.023 -1.710 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.282 -0.409 -0.973 1.00 0.00 H new ATOM 445 N ARG A 44 3.280 -1.821 -9.524 1.00 0.00 N ATOM 446 CA ARG A 44 2.921 -2.550 -10.744 1.00 0.00 C ATOM 447 C ARG A 44 2.527 -1.612 -11.889 1.00 0.00 C ATOM 448 O ARG A 44 2.921 -1.833 -13.035 1.00 0.00 O ATOM 449 CB ARG A 44 1.770 -3.521 -10.460 1.00 0.00 C ATOM 450 CG ARG A 44 2.042 -4.477 -9.309 1.00 0.00 C ATOM 451 CD ARG A 44 0.841 -5.368 -9.028 1.00 0.00 C ATOM 452 NE ARG A 44 1.036 -6.201 -7.840 1.00 0.00 N ATOM 453 CZ ARG A 44 1.935 -7.187 -7.747 1.00 0.00 C ATOM 454 NH1 ARG A 44 2.698 -7.512 -8.788 1.00 0.00 N ATOM 455 NH2 ARG A 44 2.059 -7.860 -6.608 1.00 0.00 N ATOM 0 H ARG A 44 2.754 -2.109 -8.699 1.00 0.00 H new ATOM 0 HA ARG A 44 3.807 -3.102 -11.057 1.00 0.00 H new ATOM 0 HB2 ARG A 44 0.870 -2.948 -10.239 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.565 -4.100 -11.360 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.908 -5.096 -9.545 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.292 -3.908 -8.413 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.045 -4.748 -8.893 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.655 -6.007 -9.891 1.00 0.00 H new ATOM 0 HE ARG A 44 0.446 -6.017 -7.028 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.601 -7.007 -9.669 1.00 0.00 H new ATOM 0 HH12 ARG A 44 3.380 -8.266 -8.705 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.470 -7.624 -5.809 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.743 -8.613 -6.532 1.00 0.00 H new ATOM 469 N PHE A 45 1.740 -0.577 -11.582 1.00 0.00 N ATOM 470 CA PHE A 45 1.290 0.372 -12.605 1.00 0.00 C ATOM 471 C PHE A 45 1.886 1.776 -12.422 1.00 0.00 C ATOM 472 O PHE A 45 1.339 2.757 -12.931 1.00 0.00 O ATOM 473 CB PHE A 45 -0.248 0.438 -12.656 1.00 0.00 C ATOM 474 CG PHE A 45 -0.934 0.282 -11.324 1.00 0.00 C ATOM 475 CD1 PHE A 45 -1.011 -0.959 -10.711 1.00 0.00 C ATOM 476 CD2 PHE A 45 -1.500 1.373 -10.689 1.00 0.00 C ATOM 477 CE1 PHE A 45 -1.639 -1.106 -9.491 1.00 0.00 C ATOM 478 CE2 PHE A 45 -2.128 1.231 -9.466 1.00 0.00 C ATOM 479 CZ PHE A 45 -2.197 -0.010 -8.868 1.00 0.00 C ATOM 0 H PHE A 45 1.403 -0.375 -10.641 1.00 0.00 H new ATOM 0 HA PHE A 45 1.660 -0.005 -13.559 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.542 1.394 -13.090 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.609 -0.341 -13.327 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.574 -1.821 -11.194 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.451 2.346 -11.154 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.693 -2.079 -9.025 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.564 2.091 -8.979 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.688 -0.123 -7.913 1.00 0.00 H new ATOM 489 N TYR A 46 3.023 1.866 -11.726 1.00 0.00 N ATOM 490 CA TYR A 46 3.703 3.146 -11.516 1.00 0.00 C ATOM 491 C TYR A 46 5.218 2.973 -11.601 1.00 0.00 C ATOM 492 O TYR A 46 5.864 3.516 -12.499 1.00 0.00 O ATOM 493 CB TYR A 46 3.342 3.768 -10.162 1.00 0.00 C ATOM 494 CG TYR A 46 1.984 4.436 -10.112 1.00 0.00 C ATOM 495 CD1 TYR A 46 0.812 3.692 -10.099 1.00 0.00 C ATOM 496 CD2 TYR A 46 1.880 5.822 -10.072 1.00 0.00 C ATOM 497 CE1 TYR A 46 -0.423 4.310 -10.047 1.00 0.00 C ATOM 498 CE2 TYR A 46 0.649 6.445 -10.021 1.00 0.00 C ATOM 499 CZ TYR A 46 -0.498 5.685 -10.008 1.00 0.00 C ATOM 500 OH TYR A 46 -1.726 6.301 -9.956 1.00 0.00 O ATOM 0 H TYR A 46 3.492 1.067 -11.299 1.00 0.00 H new ATOM 0 HA TYR A 46 3.366 3.817 -12.306 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.377 2.990 -9.400 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.103 4.504 -9.901 1.00 0.00 H new ATOM 0 HD1 TYR A 46 0.866 2.614 -10.130 1.00 0.00 H new ATOM 0 HD2 TYR A 46 2.778 6.422 -10.081 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -1.326 3.717 -10.037 1.00 0.00 H new ATOM 0 HE2 TYR A 46 0.587 7.523 -9.991 1.00 0.00 H new ATOM 0 HH TYR A 46 -2.347 5.749 -9.437 1.00 0.00 H new ATOM 510 N GLY A 47 5.775 2.215 -10.654 1.00 0.00 N ATOM 511 CA GLY A 47 7.207 1.979 -10.622 1.00 0.00 C ATOM 512 C GLY A 47 7.854 2.566 -9.380 1.00 0.00 C ATOM 513 O GLY A 47 7.988 1.877 -8.367 1.00 0.00 O ATOM 0 H GLY A 47 5.253 1.759 -9.905 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.398 0.907 -10.658 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.666 2.414 -11.510 1.00 0.00 H new ATOM 517 N PRO A 48 8.264 3.849 -9.428 1.00 0.00 N ATOM 518 CA PRO A 48 8.895 4.524 -8.293 1.00 0.00 C ATOM 519 C PRO A 48 7.866 5.061 -7.295 1.00 0.00 C ATOM 520 O PRO A 48 7.559 6.255 -7.282 1.00 0.00 O ATOM 521 CB PRO A 48 9.656 5.665 -8.967 1.00 0.00 C ATOM 522 CG PRO A 48 8.833 6.014 -10.161 1.00 0.00 C ATOM 523 CD PRO A 48 8.139 4.745 -10.596 1.00 0.00 C ATOM 0 HA PRO A 48 9.527 3.860 -7.704 1.00 0.00 H new ATOM 0 HB2 PRO A 48 9.765 6.518 -8.298 1.00 0.00 H new ATOM 0 HB3 PRO A 48 10.661 5.355 -9.255 1.00 0.00 H new ATOM 0 HG2 PRO A 48 8.106 6.788 -9.917 1.00 0.00 H new ATOM 0 HG3 PRO A 48 9.460 6.406 -10.962 1.00 0.00 H new ATOM 0 HD2 PRO A 48 7.095 4.928 -10.848 1.00 0.00 H new ATOM 0 HD3 PRO A 48 8.610 4.316 -11.480 1.00 0.00 H new ATOM 531 N VAL A 49 7.332 4.165 -6.464 1.00 0.00 N ATOM 532 CA VAL A 49 6.333 4.544 -5.467 1.00 0.00 C ATOM 533 C VAL A 49 6.972 5.307 -4.302 1.00 0.00 C ATOM 534 O VAL A 49 7.926 4.778 -3.689 1.00 0.00 O ATOM 535 CB VAL A 49 5.560 3.309 -4.935 1.00 0.00 C ATOM 536 CG1 VAL A 49 6.489 2.334 -4.226 1.00 0.00 C ATOM 537 CG2 VAL A 49 4.422 3.736 -4.017 1.00 0.00 C ATOM 538 OXT VAL A 49 6.518 6.435 -4.021 1.00 0.00 O ATOM 0 H VAL A 49 7.575 3.174 -6.462 1.00 0.00 H new ATOM 0 HA VAL A 49 5.621 5.203 -5.965 1.00 0.00 H new ATOM 0 HB VAL A 49 5.132 2.793 -5.794 1.00 0.00 H new ATOM 0 HG11 VAL A 49 5.915 1.481 -3.866 1.00 0.00 H new ATOM 0 HG12 VAL A 49 7.254 1.989 -4.922 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.965 2.833 -3.382 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.895 2.853 -3.656 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.826 4.289 -3.169 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.730 4.373 -4.568 1.00 0.00 H new