USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 218 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 14 CYS SG : rot 180:sc= -2.61! USER MOD Set 1.2: A 17 CYS SG : rot -60:sc= 0.271 USER MOD Set 1.3: A 30 HIS : no HD1:sc= -3.8 X(o=-14,f=-14) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -7.93! C(o=-14!,f=-15!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc=-0.00191 K(o=-0.0019,f=-1.8) USER MOD Single : A 26 HIS : no HD1:sc= -2.2! X(o=-2.2!,f=-1.8) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N GLU A 9 7.825 5.949 -8.217 1.00 0.00 N ATOM 74 CA GLU A 9 8.496 6.054 -6.927 1.00 0.00 C ATOM 75 C GLU A 9 7.494 5.948 -5.782 1.00 0.00 C ATOM 76 O GLU A 9 6.826 6.922 -5.434 1.00 0.00 O ATOM 77 CB GLU A 9 9.260 7.376 -6.831 1.00 0.00 C ATOM 78 CG GLU A 9 8.441 8.584 -7.253 1.00 0.00 C ATOM 79 CD GLU A 9 9.028 9.890 -6.754 1.00 0.00 C ATOM 80 OE1 GLU A 9 9.020 10.114 -5.526 1.00 0.00 O ATOM 81 OE2 GLU A 9 9.495 10.688 -7.594 1.00 0.00 O ATOM 0 HA GLU A 9 9.202 5.228 -6.845 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.598 7.517 -5.804 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.152 7.317 -7.455 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.375 8.612 -8.341 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.424 8.479 -6.875 1.00 0.00 H new ATOM 88 N LYS A 10 7.394 4.758 -5.199 1.00 0.00 N ATOM 89 CA LYS A 10 6.475 4.523 -4.092 1.00 0.00 C ATOM 90 C LYS A 10 6.993 3.415 -3.180 1.00 0.00 C ATOM 91 O LYS A 10 7.072 2.248 -3.565 1.00 0.00 O ATOM 92 CB LYS A 10 5.088 4.154 -4.623 1.00 0.00 C ATOM 93 CG LYS A 10 4.532 5.157 -5.619 1.00 0.00 C ATOM 94 CD LYS A 10 3.128 4.782 -6.063 1.00 0.00 C ATOM 95 CE LYS A 10 2.323 6.010 -6.461 1.00 0.00 C ATOM 96 NZ LYS A 10 1.252 5.678 -7.441 1.00 0.00 N ATOM 0 H LYS A 10 7.939 3.941 -5.475 1.00 0.00 H new ATOM 0 HA LYS A 10 6.402 5.443 -3.512 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.138 3.174 -5.097 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.398 4.067 -3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.519 6.150 -5.169 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.188 5.210 -6.488 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.184 4.093 -6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.618 4.257 -5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.876 6.455 -5.572 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.990 6.757 -6.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.727 6.541 -7.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.680 5.277 -8.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.601 4.984 -7.022 1.00 0.00 H new ATOM 110 N PRO A 11 7.354 3.785 -1.943 1.00 0.00 N ATOM 111 CA PRO A 11 7.868 2.836 -0.951 1.00 0.00 C ATOM 112 C PRO A 11 6.793 1.875 -0.456 1.00 0.00 C ATOM 113 O PRO A 11 7.050 0.686 -0.265 1.00 0.00 O ATOM 114 CB PRO A 11 8.345 3.739 0.189 1.00 0.00 C ATOM 115 CG PRO A 11 7.531 4.979 0.056 1.00 0.00 C ATOM 116 CD PRO A 11 7.287 5.159 -1.416 1.00 0.00 C ATOM 0 HA PRO A 11 8.650 2.198 -1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.191 3.267 1.159 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.410 3.954 0.105 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.590 4.888 0.599 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.058 5.838 0.472 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.317 5.617 -1.610 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.040 5.802 -1.873 1.00 0.00 H new ATOM 124 N TYR A 12 5.589 2.397 -0.250 1.00 0.00 N ATOM 125 CA TYR A 12 4.475 1.586 0.226 1.00 0.00 C ATOM 126 C TYR A 12 3.769 0.895 -0.937 1.00 0.00 C ATOM 127 O TYR A 12 3.408 1.532 -1.927 1.00 0.00 O ATOM 128 CB TYR A 12 3.479 2.452 0.999 1.00 0.00 C ATOM 129 CG TYR A 12 4.127 3.335 2.041 1.00 0.00 C ATOM 130 CD1 TYR A 12 4.343 2.873 3.334 1.00 0.00 C ATOM 131 CD2 TYR A 12 4.521 4.631 1.734 1.00 0.00 C ATOM 132 CE1 TYR A 12 4.934 3.677 4.290 1.00 0.00 C ATOM 133 CE2 TYR A 12 5.114 5.441 2.683 1.00 0.00 C ATOM 134 CZ TYR A 12 5.318 4.960 3.960 1.00 0.00 C ATOM 135 OH TYR A 12 5.907 5.764 4.908 1.00 0.00 O ATOM 0 H TYR A 12 5.360 3.379 -0.405 1.00 0.00 H new ATOM 0 HA TYR A 12 4.874 0.821 0.892 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.931 3.078 0.295 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.749 1.805 1.486 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.044 1.869 3.596 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.361 5.012 0.736 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.094 3.303 5.290 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.416 6.446 2.427 1.00 0.00 H new ATOM 0 HH TYR A 12 6.117 6.636 4.513 1.00 0.00 H new ATOM 145 N LYS A 13 3.576 -0.414 -0.810 1.00 0.00 N ATOM 146 CA LYS A 13 2.913 -1.194 -1.848 1.00 0.00 C ATOM 147 C LYS A 13 1.865 -2.124 -1.243 1.00 0.00 C ATOM 148 O LYS A 13 2.094 -2.738 -0.201 1.00 0.00 O ATOM 149 CB LYS A 13 3.939 -2.010 -2.637 1.00 0.00 C ATOM 150 CG LYS A 13 3.316 -3.049 -3.553 1.00 0.00 C ATOM 151 CD LYS A 13 4.269 -4.203 -3.815 1.00 0.00 C ATOM 152 CE LYS A 13 3.516 -5.503 -4.056 1.00 0.00 C ATOM 153 NZ LYS A 13 4.430 -6.679 -4.069 1.00 0.00 N ATOM 0 H LYS A 13 3.870 -0.957 0.002 1.00 0.00 H new ATOM 0 HA LYS A 13 2.413 -0.501 -2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.549 -1.332 -3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.609 -2.510 -1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.398 -3.428 -3.104 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.039 -2.583 -4.498 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.889 -3.974 -4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.940 -4.322 -2.965 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.764 -5.636 -3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.986 -5.445 -5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.879 -7.545 -4.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.133 -6.564 -4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.917 -6.750 -3.153 1.00 0.00 H new ATOM 167 N CYS A 14 0.717 -2.223 -1.904 1.00 0.00 N ATOM 168 CA CYS A 14 -0.365 -3.079 -1.433 1.00 0.00 C ATOM 169 C CYS A 14 -0.184 -4.510 -1.932 1.00 0.00 C ATOM 170 O CYS A 14 -0.260 -4.773 -3.131 1.00 0.00 O ATOM 171 CB CYS A 14 -1.716 -2.532 -1.899 1.00 0.00 C ATOM 172 SG CYS A 14 -3.139 -3.569 -1.434 1.00 0.00 S ATOM 0 H CYS A 14 0.512 -1.721 -2.768 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.340 -3.087 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.855 -1.535 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.698 -2.424 -2.984 1.00 0.00 H new ATOM 0 HG CYS A 14 -4.235 -3.023 -1.871 1.00 0.00 H new ATOM 177 N GLU A 15 0.054 -5.429 -1.001 1.00 0.00 N ATOM 178 CA GLU A 15 0.247 -6.832 -1.347 1.00 0.00 C ATOM 179 C GLU A 15 -1.086 -7.498 -1.679 1.00 0.00 C ATOM 180 O GLU A 15 -1.138 -8.461 -2.446 1.00 0.00 O ATOM 181 CB GLU A 15 0.928 -7.575 -0.196 1.00 0.00 C ATOM 182 CG GLU A 15 2.247 -6.955 0.233 1.00 0.00 C ATOM 183 CD GLU A 15 3.078 -7.888 1.092 1.00 0.00 C ATOM 184 OE1 GLU A 15 2.614 -8.251 2.193 1.00 0.00 O ATOM 185 OE2 GLU A 15 4.193 -8.254 0.664 1.00 0.00 O ATOM 0 H GLU A 15 0.118 -5.227 -0.003 1.00 0.00 H new ATOM 0 HA GLU A 15 0.887 -6.878 -2.228 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.253 -7.600 0.659 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.102 -8.609 -0.495 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.818 -6.677 -0.653 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.050 -6.037 0.786 1.00 0.00 H new ATOM 192 N THR A 16 -2.162 -6.979 -1.096 1.00 0.00 N ATOM 193 CA THR A 16 -3.494 -7.523 -1.328 1.00 0.00 C ATOM 194 C THR A 16 -3.829 -7.543 -2.815 1.00 0.00 C ATOM 195 O THR A 16 -4.426 -8.497 -3.315 1.00 0.00 O ATOM 196 CB THR A 16 -4.570 -6.712 -0.582 1.00 0.00 C ATOM 197 OG1 THR A 16 -4.409 -6.870 0.833 1.00 0.00 O ATOM 198 CG2 THR A 16 -5.965 -7.157 -0.992 1.00 0.00 C ATOM 0 H THR A 16 -2.137 -6.182 -0.460 1.00 0.00 H new ATOM 0 HA THR A 16 -3.489 -8.544 -0.946 1.00 0.00 H new ATOM 0 HB THR A 16 -4.450 -5.661 -0.846 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.096 -6.350 1.300 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.708 -6.570 -0.452 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.094 -7.008 -2.064 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.095 -8.213 -0.754 1.00 0.00 H new ATOM 206 N CYS A 17 -3.441 -6.484 -3.518 1.00 0.00 N ATOM 207 CA CYS A 17 -3.699 -6.379 -4.949 1.00 0.00 C ATOM 208 C CYS A 17 -2.414 -6.078 -5.714 1.00 0.00 C ATOM 209 O CYS A 17 -2.180 -6.619 -6.794 1.00 0.00 O ATOM 210 CB CYS A 17 -4.736 -5.288 -5.222 1.00 0.00 C ATOM 211 SG CYS A 17 -4.112 -3.593 -4.986 1.00 0.00 S ATOM 0 H CYS A 17 -2.946 -5.686 -3.119 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.089 -7.337 -5.294 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.096 -5.392 -6.246 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.592 -5.443 -4.566 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.709 -3.446 -3.759 1.00 0.00 H new ATOM 216 N GLY A 18 -1.583 -5.210 -5.144 1.00 0.00 N ATOM 217 CA GLY A 18 -0.331 -4.851 -5.785 1.00 0.00 C ATOM 218 C GLY A 18 -0.223 -3.363 -6.054 1.00 0.00 C ATOM 219 O GLY A 18 0.614 -2.928 -6.845 1.00 0.00 O ATOM 0 H GLY A 18 -1.754 -4.749 -4.250 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.500 -5.164 -5.153 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.239 -5.395 -6.725 1.00 0.00 H new ATOM 223 N ALA A 19 -1.073 -2.582 -5.396 1.00 0.00 N ATOM 224 CA ALA A 19 -1.068 -1.134 -5.568 1.00 0.00 C ATOM 225 C ALA A 19 0.179 -0.511 -4.951 1.00 0.00 C ATOM 226 O ALA A 19 1.017 -1.211 -4.383 1.00 0.00 O ATOM 227 CB ALA A 19 -2.322 -0.526 -4.957 1.00 0.00 C ATOM 0 H ALA A 19 -1.773 -2.927 -4.739 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.057 -0.920 -6.637 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.305 0.555 -5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.203 -0.940 -5.448 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.357 -0.758 -3.892 1.00 0.00 H new ATOM 233 N ARG A 20 0.296 0.807 -5.067 1.00 0.00 N ATOM 234 CA ARG A 20 1.443 1.524 -4.522 1.00 0.00 C ATOM 235 C ARG A 20 1.057 2.945 -4.124 1.00 0.00 C ATOM 236 O ARG A 20 0.067 3.491 -4.613 1.00 0.00 O ATOM 237 CB ARG A 20 2.581 1.559 -5.543 1.00 0.00 C ATOM 238 CG ARG A 20 3.354 0.254 -5.640 1.00 0.00 C ATOM 239 CD ARG A 20 4.228 0.215 -6.883 1.00 0.00 C ATOM 240 NE ARG A 20 3.454 0.425 -8.103 1.00 0.00 N ATOM 241 CZ ARG A 20 3.984 0.846 -9.247 1.00 0.00 C ATOM 242 NH1 ARG A 20 5.283 1.100 -9.325 1.00 0.00 N ATOM 243 NH2 ARG A 20 3.214 1.013 -10.314 1.00 0.00 N ATOM 0 H ARG A 20 -0.390 1.401 -5.534 1.00 0.00 H new ATOM 0 HA ARG A 20 1.780 0.995 -3.631 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.171 1.802 -6.523 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.270 2.361 -5.278 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.976 0.131 -4.753 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.656 -0.583 -5.658 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.000 0.981 -6.807 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.737 -0.747 -6.938 1.00 0.00 H new ATOM 0 HE ARG A 20 2.452 0.238 -8.076 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.878 0.972 -8.506 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.688 1.423 -10.204 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.214 0.818 -10.257 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.621 1.336 -11.191 1.00 0.00 H new ATOM 257 N PHE A 21 1.845 3.540 -3.235 1.00 0.00 N ATOM 258 CA PHE A 21 1.585 4.898 -2.770 1.00 0.00 C ATOM 259 C PHE A 21 2.856 5.536 -2.218 1.00 0.00 C ATOM 260 O PHE A 21 3.791 4.841 -1.819 1.00 0.00 O ATOM 261 CB PHE A 21 0.495 4.892 -1.696 1.00 0.00 C ATOM 262 CG PHE A 21 -0.684 4.029 -2.043 1.00 0.00 C ATOM 263 CD1 PHE A 21 -0.582 2.647 -2.006 1.00 0.00 C ATOM 264 CD2 PHE A 21 -1.894 4.598 -2.405 1.00 0.00 C ATOM 265 CE1 PHE A 21 -1.665 1.850 -2.326 1.00 0.00 C ATOM 266 CE2 PHE A 21 -2.980 3.806 -2.725 1.00 0.00 C ATOM 267 CZ PHE A 21 -2.866 2.430 -2.684 1.00 0.00 C ATOM 0 H PHE A 21 2.669 3.103 -2.822 1.00 0.00 H new ATOM 0 HA PHE A 21 1.243 5.488 -3.621 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.924 4.546 -0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.152 5.914 -1.532 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.354 2.188 -1.724 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.990 5.673 -2.437 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.572 0.774 -2.296 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.917 4.262 -3.007 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.714 1.809 -2.931 1.00 0.00 H new ATOM 277 N VAL A 22 2.883 6.865 -2.198 1.00 0.00 N ATOM 278 CA VAL A 22 4.038 7.598 -1.694 1.00 0.00 C ATOM 279 C VAL A 22 4.067 7.600 -0.170 1.00 0.00 C ATOM 280 O VAL A 22 5.133 7.523 0.441 1.00 0.00 O ATOM 281 CB VAL A 22 4.042 9.054 -2.198 1.00 0.00 C ATOM 282 CG1 VAL A 22 2.651 9.660 -2.092 1.00 0.00 C ATOM 283 CG2 VAL A 22 5.054 9.883 -1.422 1.00 0.00 C ATOM 0 H VAL A 22 2.118 7.456 -2.525 1.00 0.00 H new ATOM 0 HA VAL A 22 4.925 7.088 -2.070 1.00 0.00 H new ATOM 0 HB VAL A 22 4.334 9.056 -3.248 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.674 10.688 -2.452 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.954 9.079 -2.696 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.327 9.647 -1.051 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.044 10.909 -1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.795 9.876 -0.363 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.050 9.460 -1.555 1.00 0.00 H new ATOM 293 N GLN A 23 2.888 7.687 0.438 1.00 0.00 N ATOM 294 CA GLN A 23 2.778 7.698 1.892 1.00 0.00 C ATOM 295 C GLN A 23 1.888 6.560 2.380 1.00 0.00 C ATOM 296 O GLN A 23 0.913 6.196 1.724 1.00 0.00 O ATOM 297 CB GLN A 23 2.220 9.039 2.372 1.00 0.00 C ATOM 298 CG GLN A 23 3.284 10.108 2.563 1.00 0.00 C ATOM 299 CD GLN A 23 3.984 10.001 3.903 1.00 0.00 C ATOM 300 OE1 GLN A 23 4.159 8.906 4.440 1.00 0.00 O ATOM 301 NE2 GLN A 23 4.391 11.140 4.452 1.00 0.00 N ATOM 0 H GLN A 23 1.996 7.751 -0.053 1.00 0.00 H new ATOM 0 HA GLN A 23 3.776 7.558 2.307 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.484 9.396 1.651 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.695 8.888 3.315 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.022 10.028 1.765 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.825 11.092 2.475 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.225 12.025 3.973 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.869 11.130 5.353 1.00 0.00 H new ATOM 310 N VAL A 24 2.232 6.000 3.536 1.00 0.00 N ATOM 311 CA VAL A 24 1.464 4.903 4.112 1.00 0.00 C ATOM 312 C VAL A 24 0.009 5.304 4.328 1.00 0.00 C ATOM 313 O VAL A 24 -0.905 4.515 4.091 1.00 0.00 O ATOM 314 CB VAL A 24 2.063 4.443 5.454 1.00 0.00 C ATOM 315 CG1 VAL A 24 1.462 5.234 6.607 1.00 0.00 C ATOM 316 CG2 VAL A 24 1.845 2.950 5.651 1.00 0.00 C ATOM 0 H VAL A 24 3.037 6.288 4.091 1.00 0.00 H new ATOM 0 HA VAL A 24 1.508 4.078 3.401 1.00 0.00 H new ATOM 0 HB VAL A 24 3.136 4.631 5.436 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.897 4.895 7.547 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.674 6.294 6.470 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.383 5.080 6.631 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.275 2.642 6.604 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.776 2.735 5.648 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.328 2.402 4.842 1.00 0.00 H new ATOM 326 N ALA A 25 -0.198 6.537 4.780 1.00 0.00 N ATOM 327 CA ALA A 25 -1.542 7.045 5.026 1.00 0.00 C ATOM 328 C ALA A 25 -2.453 6.788 3.830 1.00 0.00 C ATOM 329 O ALA A 25 -3.669 6.666 3.979 1.00 0.00 O ATOM 330 CB ALA A 25 -1.494 8.531 5.346 1.00 0.00 C ATOM 0 H ALA A 25 0.548 7.202 4.983 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.954 6.513 5.884 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.505 8.897 5.527 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.885 8.692 6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.058 9.070 4.505 1.00 0.00 H new ATOM 336 N HIS A 26 -1.857 6.708 2.645 1.00 0.00 N ATOM 337 CA HIS A 26 -2.616 6.466 1.423 1.00 0.00 C ATOM 338 C HIS A 26 -2.848 4.972 1.214 1.00 0.00 C ATOM 339 O HIS A 26 -3.975 4.535 0.976 1.00 0.00 O ATOM 340 CB HIS A 26 -1.883 7.053 0.217 1.00 0.00 C ATOM 341 CG HIS A 26 -1.368 8.441 0.446 1.00 0.00 C ATOM 342 ND1 HIS A 26 -0.721 9.174 -0.526 1.00 0.00 N ATOM 343 CD2 HIS A 26 -1.410 9.230 1.545 1.00 0.00 C ATOM 344 CE1 HIS A 26 -0.385 10.354 -0.034 1.00 0.00 C ATOM 345 NE2 HIS A 26 -0.793 10.413 1.221 1.00 0.00 N ATOM 0 H HIS A 26 -0.852 6.807 2.505 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.584 6.956 1.524 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.048 6.403 -0.042 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.558 7.061 -0.639 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.847 8.976 2.499 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.135 11.136 -0.567 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.670 11.208 1.848 1.00 0.00 H new ATOM 353 N LEU A 27 -1.775 4.194 1.304 1.00 0.00 N ATOM 354 CA LEU A 27 -1.861 2.749 1.124 1.00 0.00 C ATOM 355 C LEU A 27 -2.752 2.120 2.191 1.00 0.00 C ATOM 356 O LEU A 27 -3.707 1.409 1.876 1.00 0.00 O ATOM 357 CB LEU A 27 -0.465 2.125 1.176 1.00 0.00 C ATOM 358 CG LEU A 27 -0.414 0.613 1.399 1.00 0.00 C ATOM 359 CD1 LEU A 27 -1.229 -0.111 0.338 1.00 0.00 C ATOM 360 CD2 LEU A 27 1.026 0.122 1.395 1.00 0.00 C ATOM 0 H LEU A 27 -0.836 4.539 1.500 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.303 2.554 0.147 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.048 2.352 0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.098 2.609 1.974 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.849 0.394 2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.181 -1.186 0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.267 0.219 0.388 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.824 0.115 -0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.043 -0.956 1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.487 0.354 0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.581 0.616 2.192 1.00 0.00 H new ATOM 372 N ARG A 28 -2.434 2.387 3.453 1.00 0.00 N ATOM 373 CA ARG A 28 -3.205 1.848 4.566 1.00 0.00 C ATOM 374 C ARG A 28 -4.669 2.266 4.466 1.00 0.00 C ATOM 375 O ARG A 28 -5.543 1.655 5.080 1.00 0.00 O ATOM 376 CB ARG A 28 -2.619 2.320 5.898 1.00 0.00 C ATOM 377 CG ARG A 28 -2.987 3.752 6.252 1.00 0.00 C ATOM 378 CD ARG A 28 -2.418 4.156 7.603 1.00 0.00 C ATOM 379 NE ARG A 28 -3.297 3.773 8.704 1.00 0.00 N ATOM 380 CZ ARG A 28 -2.915 3.752 9.976 1.00 0.00 C ATOM 381 NH1 ARG A 28 -1.677 4.091 10.305 1.00 0.00 N ATOM 382 NH2 ARG A 28 -3.774 3.393 10.922 1.00 0.00 N ATOM 0 H ARG A 28 -1.647 2.974 3.730 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.151 0.760 4.519 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.964 1.658 6.692 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.533 2.232 5.859 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.612 4.426 5.482 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.072 3.857 6.267 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.442 3.690 7.739 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.262 5.235 7.623 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.257 3.507 8.484 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.015 4.369 9.581 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.386 4.074 11.283 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.728 3.133 10.672 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.480 3.377 11.899 1.00 0.00 H new ATOM 396 N ALA A 29 -4.928 3.312 3.689 1.00 0.00 N ATOM 397 CA ALA A 29 -6.286 3.812 3.507 1.00 0.00 C ATOM 398 C ALA A 29 -6.946 3.175 2.289 1.00 0.00 C ATOM 399 O ALA A 29 -8.159 3.279 2.102 1.00 0.00 O ATOM 400 CB ALA A 29 -6.277 5.327 3.373 1.00 0.00 C ATOM 0 H ALA A 29 -4.215 3.830 3.175 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.868 3.540 4.387 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.297 5.686 3.238 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.853 5.769 4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.674 5.612 2.511 1.00 0.00 H new ATOM 406 N HIS A 30 -6.141 2.517 1.461 1.00 0.00 N ATOM 407 CA HIS A 30 -6.648 1.863 0.259 1.00 0.00 C ATOM 408 C HIS A 30 -6.842 0.368 0.495 1.00 0.00 C ATOM 409 O HIS A 30 -7.757 -0.244 -0.056 1.00 0.00 O ATOM 410 CB HIS A 30 -5.690 2.087 -0.911 1.00 0.00 C ATOM 411 CG HIS A 30 -5.732 0.996 -1.937 1.00 0.00 C ATOM 412 ND1 HIS A 30 -6.447 1.095 -3.112 1.00 0.00 N ATOM 413 CD2 HIS A 30 -5.142 -0.222 -1.959 1.00 0.00 C ATOM 414 CE1 HIS A 30 -6.295 -0.015 -3.812 1.00 0.00 C ATOM 415 NE2 HIS A 30 -5.507 -0.830 -3.134 1.00 0.00 N ATOM 0 H HIS A 30 -5.135 2.422 1.600 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.615 2.303 0.016 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.931 3.035 -1.391 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.674 2.174 -0.526 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.503 -0.638 -1.194 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.739 -0.221 -4.775 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.217 -1.760 -3.435 1.00 0.00 H new ATOM 423 N VAL A 31 -5.973 -0.214 1.316 1.00 0.00 N ATOM 424 CA VAL A 31 -6.049 -1.637 1.625 1.00 0.00 C ATOM 425 C VAL A 31 -7.354 -1.976 2.336 1.00 0.00 C ATOM 426 O VAL A 31 -7.777 -3.133 2.364 1.00 0.00 O ATOM 427 CB VAL A 31 -4.866 -2.084 2.504 1.00 0.00 C ATOM 428 CG1 VAL A 31 -3.706 -2.555 1.640 1.00 0.00 C ATOM 429 CG2 VAL A 31 -4.431 -0.955 3.426 1.00 0.00 C ATOM 0 H VAL A 31 -5.209 0.278 1.779 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.008 -2.170 0.675 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.191 -2.922 3.121 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.880 -2.867 2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.028 -3.396 1.026 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.378 -1.740 0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.594 -1.288 4.040 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.124 -0.096 2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.263 -0.670 4.070 1.00 0.00 H new ATOM 439 N LEU A 32 -7.989 -0.961 2.912 1.00 0.00 N ATOM 440 CA LEU A 32 -9.248 -1.151 3.624 1.00 0.00 C ATOM 441 C LEU A 32 -10.368 -1.525 2.659 1.00 0.00 C ATOM 442 O LEU A 32 -11.412 -2.032 3.072 1.00 0.00 O ATOM 443 CB LEU A 32 -9.620 0.120 4.389 1.00 0.00 C ATOM 444 CG LEU A 32 -8.532 0.704 5.290 1.00 0.00 C ATOM 445 CD1 LEU A 32 -8.979 2.037 5.872 1.00 0.00 C ATOM 446 CD2 LEU A 32 -8.178 -0.273 6.402 1.00 0.00 C ATOM 0 H LEU A 32 -7.653 0.002 2.900 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.117 -1.969 4.333 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.913 0.882 3.667 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.496 -0.092 5.002 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.641 0.875 4.686 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.192 2.438 6.511 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.181 2.738 5.062 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.885 1.892 6.461 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.402 0.160 7.033 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.064 -0.476 7.004 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.814 -1.204 5.967 1.00 0.00 H new ATOM 458 N ILE A 33 -10.144 -1.272 1.374 1.00 0.00 N ATOM 459 CA ILE A 33 -11.134 -1.585 0.351 1.00 0.00 C ATOM 460 C ILE A 33 -11.395 -3.086 0.279 1.00 0.00 C ATOM 461 O ILE A 33 -12.542 -3.524 0.187 1.00 0.00 O ATOM 462 CB ILE A 33 -10.687 -1.087 -1.036 1.00 0.00 C ATOM 463 CG1 ILE A 33 -9.514 -1.925 -1.550 1.00 0.00 C ATOM 464 CG2 ILE A 33 -10.305 0.385 -0.972 1.00 0.00 C ATOM 465 CD1 ILE A 33 -8.832 -1.330 -2.762 1.00 0.00 C ATOM 0 H ILE A 33 -9.286 -0.851 1.017 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.053 -1.072 0.634 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.520 -1.197 -1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.782 -2.039 -0.751 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.873 -2.924 -1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.991 0.723 -1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.164 0.970 -0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.485 0.518 -0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -8.011 -1.976 -3.071 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.551 -1.241 -3.577 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.443 -0.343 -2.512 1.00 0.00 H new ATOM 477 N HIS A 34 -10.323 -3.871 0.324 1.00 0.00 N ATOM 478 CA HIS A 34 -10.436 -5.324 0.267 1.00 0.00 C ATOM 479 C HIS A 34 -10.881 -5.888 1.613 1.00 0.00 C ATOM 480 O HIS A 34 -11.976 -6.437 1.737 1.00 0.00 O ATOM 481 CB HIS A 34 -9.100 -5.944 -0.143 1.00 0.00 C ATOM 482 CG HIS A 34 -8.353 -5.140 -1.162 1.00 0.00 C ATOM 483 ND1 HIS A 34 -8.554 -5.270 -2.519 1.00 0.00 N ATOM 484 CD2 HIS A 34 -7.400 -4.189 -1.014 1.00 0.00 C ATOM 485 CE1 HIS A 34 -7.758 -4.435 -3.163 1.00 0.00 C ATOM 486 NE2 HIS A 34 -7.047 -3.767 -2.272 1.00 0.00 N ATOM 0 H HIS A 34 -9.366 -3.525 0.400 1.00 0.00 H new ATOM 0 HA HIS A 34 -11.190 -5.576 -0.479 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.476 -6.061 0.743 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.279 -6.943 -0.541 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.993 -3.830 -0.080 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.699 -4.318 -4.235 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.349 -3.054 -2.484 1.00 0.00 H new ATOM 494 N THR A 35 -10.024 -5.749 2.620 1.00 0.00 N ATOM 495 CA THR A 35 -10.327 -6.246 3.956 1.00 0.00 C ATOM 496 C THR A 35 -11.671 -5.719 4.446 1.00 0.00 C ATOM 497 O THR A 35 -12.395 -6.409 5.162 1.00 0.00 O ATOM 498 CB THR A 35 -9.234 -5.848 4.965 1.00 0.00 C ATOM 499 OG1 THR A 35 -9.529 -6.403 6.251 1.00 0.00 O ATOM 500 CG2 THR A 35 -9.122 -4.335 5.073 1.00 0.00 C ATOM 0 H THR A 35 -9.114 -5.296 2.535 1.00 0.00 H new ATOM 0 HA THR A 35 -10.369 -7.333 3.887 1.00 0.00 H new ATOM 0 HB THR A 35 -8.282 -6.242 4.610 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.828 -6.147 6.886 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.344 -4.078 5.792 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.868 -3.918 4.098 1.00 0.00 H new ATOM 0 HG23 THR A 35 -10.074 -3.923 5.407 1.00 0.00 H new