USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 -48:sc= 0.814 USER MOD Set 1.2: A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 8 CYS SG : rot 174:sc= -0.363 USER MOD Set 2.2: A 11 CYS SG : rot -102:sc= -0.511 USER MOD Set 2.3: A 24 HIS :FLIP no HD1:sc= -0.956 F(o=-6.4!,f=-3.7) USER MOD Set 2.4: A 28 HIS :FLIP no HE2:sc= -1.89 F(o=-6!,f=-3.7) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 3.791 -8.187 -0.690 1.00 0.00 N ATOM 95 CA TYR A 6 4.044 -7.127 -1.686 1.00 0.00 C ATOM 96 C TYR A 6 3.684 -5.719 -1.198 1.00 0.00 C ATOM 97 O TYR A 6 2.777 -5.532 -0.390 1.00 0.00 O ATOM 98 CB TYR A 6 3.270 -7.415 -2.973 1.00 0.00 C ATOM 99 CG TYR A 6 3.754 -8.666 -3.699 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.202 -9.912 -3.431 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.690 -8.514 -4.705 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.578 -11.013 -4.189 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.068 -9.611 -5.457 1.00 0.00 C ATOM 104 CZ TYR A 6 4.505 -10.858 -5.210 1.00 0.00 C ATOM 105 OH TYR A 6 4.791 -11.891 -6.038 1.00 0.00 O ATOM 0 HA TYR A 6 5.119 -7.141 -1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.212 -7.527 -2.736 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.358 -6.558 -3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.481 -10.024 -2.634 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.123 -7.545 -4.902 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.152 -11.984 -3.985 1.00 0.00 H new ATOM 0 HE2 TYR A 6 5.804 -9.499 -6.240 1.00 0.00 H new ATOM 0 HH TYR A 6 5.460 -11.608 -6.696 1.00 0.00 H new ATOM 115 N THR A 7 4.411 -4.748 -1.740 1.00 0.00 N ATOM 116 CA THR A 7 4.224 -3.306 -1.457 1.00 0.00 C ATOM 117 C THR A 7 2.984 -2.752 -2.184 1.00 0.00 C ATOM 118 O THR A 7 2.555 -3.294 -3.202 1.00 0.00 O ATOM 119 CB THR A 7 5.475 -2.503 -1.856 1.00 0.00 C ATOM 120 OG1 THR A 7 5.735 -2.645 -3.254 1.00 0.00 O ATOM 121 CG2 THR A 7 6.708 -2.914 -1.044 1.00 0.00 C ATOM 0 H THR A 7 5.164 -4.931 -2.403 1.00 0.00 H new ATOM 0 HA THR A 7 4.068 -3.199 -0.384 1.00 0.00 H new ATOM 0 HB THR A 7 5.270 -1.456 -1.633 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.532 -2.127 -3.493 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.566 -2.321 -1.360 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.519 -2.743 0.016 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.917 -3.971 -1.209 1.00 0.00 H new ATOM 129 N CYS A 8 2.490 -1.607 -1.710 1.00 0.00 N ATOM 130 CA CYS A 8 1.321 -0.959 -2.283 1.00 0.00 C ATOM 131 C CYS A 8 1.794 0.218 -3.139 1.00 0.00 C ATOM 132 O CYS A 8 1.051 0.712 -3.985 1.00 0.00 O ATOM 133 CB CYS A 8 0.333 -0.518 -1.202 1.00 0.00 C ATOM 134 SG CYS A 8 -1.367 -1.008 -1.670 1.00 0.00 S ATOM 0 H CYS A 8 2.893 -1.107 -0.918 1.00 0.00 H new ATOM 0 HA CYS A 8 0.780 -1.668 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.601 -0.970 -0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.385 0.563 -1.069 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.180 -0.742 -0.691 1.00 0.00 H new ATOM 139 N SER A 9 3.104 0.492 -3.132 1.00 0.00 N ATOM 140 CA SER A 9 3.810 1.685 -3.682 1.00 0.00 C ATOM 141 C SER A 9 3.538 2.964 -2.874 1.00 0.00 C ATOM 142 O SER A 9 4.429 3.420 -2.161 1.00 0.00 O ATOM 143 CB SER A 9 3.649 1.935 -5.193 1.00 0.00 C ATOM 144 OG SER A 9 2.414 2.566 -5.558 1.00 0.00 O ATOM 0 H SER A 9 3.764 -0.161 -2.709 1.00 0.00 H new ATOM 0 HA SER A 9 4.859 1.415 -3.561 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.476 2.556 -5.537 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.726 0.982 -5.717 1.00 0.00 H new ATOM 0 HG SER A 9 1.668 2.101 -5.125 1.00 0.00 H new ATOM 150 N PHE A 10 2.255 3.275 -2.720 1.00 0.00 N ATOM 151 CA PHE A 10 1.765 4.447 -1.965 1.00 0.00 C ATOM 152 C PHE A 10 2.104 4.428 -0.466 1.00 0.00 C ATOM 153 O PHE A 10 2.368 5.493 0.090 1.00 0.00 O ATOM 154 CB PHE A 10 0.257 4.474 -2.112 1.00 0.00 C ATOM 155 CG PHE A 10 -0.366 5.784 -2.590 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.553 5.966 -3.953 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.009 6.620 -1.683 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.384 6.979 -4.414 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.840 7.636 -2.144 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.027 7.816 -3.510 1.00 0.00 C ATOM 0 H PHE A 10 1.503 2.714 -3.121 1.00 0.00 H new ATOM 0 HA PHE A 10 2.260 5.327 -2.375 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.030 3.687 -2.809 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.183 4.221 -1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.051 5.319 -4.657 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.863 6.480 -0.622 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.530 7.116 -5.475 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.340 8.285 -1.441 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.671 8.605 -3.868 1.00 0.00 H new ATOM 170 N CYS A 11 2.051 3.255 0.183 1.00 0.00 N ATOM 171 CA CYS A 11 2.496 3.185 1.565 1.00 0.00 C ATOM 172 C CYS A 11 3.698 2.240 1.635 1.00 0.00 C ATOM 173 O CYS A 11 4.208 1.959 2.718 1.00 0.00 O ATOM 174 CB CYS A 11 1.368 2.741 2.500 1.00 0.00 C ATOM 175 SG CYS A 11 0.527 1.271 1.813 1.00 0.00 S ATOM 0 H CYS A 11 1.716 2.378 -0.216 1.00 0.00 H new ATOM 0 HA CYS A 11 2.793 4.177 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.771 2.511 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.652 3.552 2.630 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.598 1.629 1.269 1.00 0.00 H new ATOM 180 N LYS A 12 4.275 1.862 0.485 1.00 0.00 N ATOM 181 CA LYS A 12 5.301 0.794 0.347 1.00 0.00 C ATOM 182 C LYS A 12 5.177 -0.401 1.331 1.00 0.00 C ATOM 183 O LYS A 12 6.095 -1.204 1.487 1.00 0.00 O ATOM 184 CB LYS A 12 6.708 1.429 0.378 1.00 0.00 C ATOM 185 CG LYS A 12 7.132 1.932 1.766 1.00 0.00 C ATOM 186 CD LYS A 12 8.484 2.642 1.780 1.00 0.00 C ATOM 187 CE LYS A 12 8.943 2.790 3.232 1.00 0.00 C ATOM 188 NZ LYS A 12 10.182 3.572 3.342 1.00 0.00 N ATOM 0 H LYS A 12 4.040 2.298 -0.407 1.00 0.00 H new ATOM 0 HA LYS A 12 5.117 0.327 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.435 0.695 0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.736 2.262 -0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.370 2.615 2.143 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.170 1.086 2.452 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.216 2.072 1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.402 3.621 1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.157 3.273 3.813 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.099 1.802 3.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.457 3.648 4.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.940 3.099 2.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.027 4.524 2.953 1.00 0.00 H new ATOM 202 N ARG A 13 3.953 -0.625 1.801 1.00 0.00 N ATOM 203 CA ARG A 13 3.667 -1.554 2.904 1.00 0.00 C ATOM 204 C ARG A 13 3.343 -2.949 2.365 1.00 0.00 C ATOM 205 O ARG A 13 2.605 -3.117 1.398 1.00 0.00 O ATOM 206 CB ARG A 13 2.515 -0.976 3.729 1.00 0.00 C ATOM 207 CG ARG A 13 2.791 -1.070 5.232 1.00 0.00 C ATOM 208 CD ARG A 13 2.101 -2.269 5.894 1.00 0.00 C ATOM 209 NE ARG A 13 0.639 -2.072 5.978 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.026 -1.227 6.778 1.00 0.00 C ATOM 211 NH1 ARG A 13 0.577 -0.455 7.674 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.347 -1.172 6.722 1.00 0.00 N ATOM 0 H ARG A 13 3.122 -0.166 1.428 1.00 0.00 H new ATOM 0 HA ARG A 13 4.542 -1.665 3.544 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.357 0.066 3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.595 -1.511 3.494 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.866 -1.141 5.395 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.456 -0.152 5.715 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.315 -3.174 5.325 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.508 -2.418 6.894 1.00 0.00 H new ATOM 0 HE ARG A 13 0.070 -2.645 5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.591 -0.489 7.776 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.026 0.172 8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.855 -1.771 6.072 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.857 -0.530 7.329 1.00 0.00 H new ATOM 226 N GLU A 14 4.099 -3.875 2.929 1.00 0.00 N ATOM 227 CA GLU A 14 4.081 -5.308 2.583 1.00 0.00 C ATOM 228 C GLU A 14 2.803 -6.019 3.058 1.00 0.00 C ATOM 229 O GLU A 14 2.538 -6.143 4.252 1.00 0.00 O ATOM 230 CB GLU A 14 5.338 -5.963 3.156 1.00 0.00 C ATOM 231 CG GLU A 14 6.597 -5.470 2.433 1.00 0.00 C ATOM 232 CD GLU A 14 7.813 -5.425 3.363 1.00 0.00 C ATOM 233 OE1 GLU A 14 8.080 -6.453 4.026 1.00 0.00 O ATOM 234 OE2 GLU A 14 8.393 -4.324 3.459 1.00 0.00 O ATOM 0 H GLU A 14 4.769 -3.655 3.666 1.00 0.00 H new ATOM 0 HA GLU A 14 4.077 -5.404 1.497 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.415 -5.740 4.220 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.262 -7.046 3.062 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.810 -6.126 1.589 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.415 -4.475 2.026 1.00 0.00 H new ATOM 241 N PHE A 15 2.014 -6.405 2.069 1.00 0.00 N ATOM 242 CA PHE A 15 0.768 -7.178 2.255 1.00 0.00 C ATOM 243 C PHE A 15 0.891 -8.621 1.750 1.00 0.00 C ATOM 244 O PHE A 15 1.256 -8.868 0.602 1.00 0.00 O ATOM 245 CB PHE A 15 -0.381 -6.514 1.496 1.00 0.00 C ATOM 246 CG PHE A 15 -1.007 -5.350 2.257 1.00 0.00 C ATOM 247 CD1 PHE A 15 -0.531 -4.053 2.106 1.00 0.00 C ATOM 248 CD2 PHE A 15 -2.031 -5.628 3.150 1.00 0.00 C ATOM 249 CE1 PHE A 15 -1.067 -3.034 2.881 1.00 0.00 C ATOM 250 CE2 PHE A 15 -2.562 -4.612 3.930 1.00 0.00 C ATOM 251 CZ PHE A 15 -2.063 -3.322 3.809 1.00 0.00 C ATOM 0 H PHE A 15 2.213 -6.193 1.091 1.00 0.00 H new ATOM 0 HA PHE A 15 0.575 -7.197 3.328 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.014 -6.156 0.534 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.149 -7.259 1.287 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.250 -3.840 1.391 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.414 -6.634 3.238 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.712 -2.021 2.764 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.359 -4.823 4.628 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.451 -2.536 4.440 1.00 0.00 H new ATOM 261 N ARG A 16 0.454 -9.536 2.607 1.00 0.00 N ATOM 262 CA ARG A 16 0.292 -10.969 2.258 1.00 0.00 C ATOM 263 C ARG A 16 -1.057 -11.258 1.559 1.00 0.00 C ATOM 264 O ARG A 16 -1.753 -12.233 1.830 1.00 0.00 O ATOM 265 CB ARG A 16 0.437 -11.846 3.503 1.00 0.00 C ATOM 266 CG ARG A 16 1.887 -12.047 3.937 1.00 0.00 C ATOM 267 CD ARG A 16 1.937 -13.315 4.785 1.00 0.00 C ATOM 268 NE ARG A 16 3.295 -13.560 5.295 1.00 0.00 N ATOM 269 CZ ARG A 16 3.715 -14.687 5.873 1.00 0.00 C ATOM 270 NH1 ARG A 16 3.005 -15.808 5.837 1.00 0.00 N ATOM 271 NH2 ARG A 16 4.935 -14.749 6.382 1.00 0.00 N ATOM 0 H ARG A 16 0.197 -9.319 3.570 1.00 0.00 H new ATOM 0 HA ARG A 16 1.084 -11.213 1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.121 -11.395 4.323 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.014 -12.819 3.308 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.538 -12.140 3.068 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.239 -11.188 4.509 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.243 -13.225 5.620 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.610 -14.167 4.189 1.00 0.00 H new ATOM 0 HE ARG A 16 3.973 -12.804 5.199 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.106 -15.827 5.356 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.359 -16.650 6.291 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.550 -13.937 6.332 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.260 -15.609 6.825 1.00 0.00 H new ATOM 285 N SER A 17 -1.439 -10.330 0.691 1.00 0.00 N ATOM 286 CA SER A 17 -2.776 -10.314 0.064 1.00 0.00 C ATOM 287 C SER A 17 -2.680 -9.996 -1.430 1.00 0.00 C ATOM 288 O SER A 17 -1.894 -9.143 -1.825 1.00 0.00 O ATOM 289 CB SER A 17 -3.622 -9.223 0.718 1.00 0.00 C ATOM 290 OG SER A 17 -3.879 -9.532 2.090 1.00 0.00 O ATOM 0 H SER A 17 -0.838 -9.561 0.394 1.00 0.00 H new ATOM 0 HA SER A 17 -3.224 -11.299 0.197 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.106 -8.265 0.647 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.565 -9.118 0.182 1.00 0.00 H new ATOM 0 HG SER A 17 -4.421 -8.820 2.490 1.00 0.00 H new ATOM 296 N ALA A 18 -3.462 -10.720 -2.221 1.00 0.00 N ATOM 297 CA ALA A 18 -3.658 -10.380 -3.648 1.00 0.00 C ATOM 298 C ALA A 18 -4.681 -9.231 -3.795 1.00 0.00 C ATOM 299 O ALA A 18 -4.305 -8.060 -3.769 1.00 0.00 O ATOM 300 CB ALA A 18 -4.022 -11.638 -4.445 1.00 0.00 C ATOM 0 H ALA A 18 -3.975 -11.546 -1.912 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.726 -10.007 -4.072 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.164 -11.376 -5.493 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.218 -12.369 -4.359 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.944 -12.065 -4.050 1.00 0.00 H new ATOM 306 N GLN A 19 -5.966 -9.569 -3.682 1.00 0.00 N ATOM 307 CA GLN A 19 -7.071 -8.586 -3.761 1.00 0.00 C ATOM 308 C GLN A 19 -7.046 -7.501 -2.675 1.00 0.00 C ATOM 309 O GLN A 19 -7.151 -6.325 -3.001 1.00 0.00 O ATOM 310 CB GLN A 19 -8.434 -9.279 -3.747 1.00 0.00 C ATOM 311 CG GLN A 19 -9.149 -9.110 -5.091 1.00 0.00 C ATOM 312 CD GLN A 19 -8.480 -9.925 -6.199 1.00 0.00 C ATOM 313 OE1 GLN A 19 -7.503 -9.533 -6.819 1.00 0.00 O ATOM 314 NE2 GLN A 19 -8.952 -11.137 -6.388 1.00 0.00 N ATOM 0 H GLN A 19 -6.280 -10.528 -3.533 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.912 -8.079 -4.713 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.305 -10.339 -3.531 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.049 -8.863 -2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.189 -9.419 -4.990 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.155 -8.056 -5.369 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.768 -11.454 -5.865 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.502 -11.761 -7.058 1.00 0.00 H new ATOM 323 N ALA A 20 -6.830 -7.900 -1.423 1.00 0.00 N ATOM 324 CA ALA A 20 -6.709 -6.949 -0.295 1.00 0.00 C ATOM 325 C ALA A 20 -5.449 -6.053 -0.320 1.00 0.00 C ATOM 326 O ALA A 20 -5.253 -5.241 0.578 1.00 0.00 O ATOM 327 CB ALA A 20 -6.857 -7.702 1.029 1.00 0.00 C ATOM 0 H ALA A 20 -6.733 -8.879 -1.153 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.526 -6.236 -0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.768 -7.001 1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.833 -8.185 1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.075 -8.458 1.107 1.00 0.00 H new ATOM 333 N LEU A 21 -4.607 -6.227 -1.341 1.00 0.00 N ATOM 334 CA LEU A 21 -3.524 -5.283 -1.677 1.00 0.00 C ATOM 335 C LEU A 21 -3.960 -4.386 -2.850 1.00 0.00 C ATOM 336 O LEU A 21 -3.964 -3.171 -2.693 1.00 0.00 O ATOM 337 CB LEU A 21 -2.273 -6.073 -2.056 1.00 0.00 C ATOM 338 CG LEU A 21 -0.951 -5.299 -2.012 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.149 -6.346 -2.082 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.749 -4.332 -3.183 1.00 0.00 C ATOM 0 H LEU A 21 -4.653 -7.031 -1.966 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.306 -4.651 -0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.192 -6.930 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.407 -6.467 -3.064 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.943 -4.692 -1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.121 -5.854 -2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.061 -7.024 -1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.054 -6.912 -3.009 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.210 -3.825 -3.075 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.762 -4.888 -4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.551 -3.594 -3.188 1.00 0.00 H new ATOM 352 N GLY A 22 -4.386 -4.994 -3.971 1.00 0.00 N ATOM 353 CA GLY A 22 -4.887 -4.251 -5.154 1.00 0.00 C ATOM 354 C GLY A 22 -6.037 -3.285 -4.805 1.00 0.00 C ATOM 355 O GLY A 22 -5.961 -2.083 -5.049 1.00 0.00 O ATOM 0 H GLY A 22 -4.395 -6.007 -4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.067 -3.688 -5.599 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.230 -4.962 -5.906 1.00 0.00 H new ATOM 359 N GLY A 23 -7.005 -3.831 -4.061 1.00 0.00 N ATOM 360 CA GLY A 23 -8.121 -3.067 -3.469 1.00 0.00 C ATOM 361 C GLY A 23 -7.643 -2.033 -2.437 1.00 0.00 C ATOM 362 O GLY A 23 -8.142 -0.908 -2.434 1.00 0.00 O ATOM 0 H GLY A 23 -7.041 -4.828 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.670 -2.558 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.817 -3.757 -2.992 1.00 0.00 H new ATOM 366 N HIS A 24 -6.621 -2.385 -1.647 1.00 0.00 N ATOM 367 CA HIS A 24 -6.123 -1.489 -0.619 1.00 0.00 C ATOM 368 C HIS A 24 -5.411 -0.303 -1.273 1.00 0.00 C ATOM 369 O HIS A 24 -5.418 0.804 -0.735 1.00 0.00 O ATOM 370 CB HIS A 24 -5.231 -2.240 0.372 1.00 0.00 C ATOM 371 CG HIS A 24 -4.417 -1.343 1.272 1.00 0.00 C ATOM 372 ND1 HIS A 24 -3.539 -0.341 0.973 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 -4.459 -1.427 2.653 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 -3.072 0.159 2.110 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 -3.640 -0.512 3.152 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.132 -3.278 -1.706 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.959 -1.095 -0.041 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.856 -2.885 0.989 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.554 -2.889 -0.184 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -5.057 -2.120 3.226 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -2.359 0.965 2.196 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.465 -0.340 4.142 1.00 0.00 H new ATOM 383 N MET A 25 -4.736 -0.567 -2.394 1.00 0.00 N ATOM 384 CA MET A 25 -4.114 0.428 -3.293 1.00 0.00 C ATOM 385 C MET A 25 -5.157 1.381 -3.900 1.00 0.00 C ATOM 386 O MET A 25 -4.975 2.595 -3.889 1.00 0.00 O ATOM 387 CB MET A 25 -3.392 -0.338 -4.406 1.00 0.00 C ATOM 388 CG MET A 25 -2.040 0.253 -4.814 1.00 0.00 C ATOM 389 SD MET A 25 -2.098 1.770 -5.829 1.00 0.00 S ATOM 390 CE MET A 25 -0.851 1.316 -7.016 1.00 0.00 C ATOM 0 H MET A 25 -4.597 -1.523 -2.722 1.00 0.00 H new ATOM 0 HA MET A 25 -3.417 1.042 -2.723 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.240 -1.367 -4.081 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.038 -0.373 -5.283 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.472 0.468 -3.909 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.486 -0.507 -5.365 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.728 2.121 -7.741 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.095 1.143 -6.502 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.155 0.406 -7.533 1.00 0.00 H new ATOM 400 N ASN A 26 -6.274 0.813 -4.351 1.00 0.00 N ATOM 401 CA ASN A 26 -7.416 1.583 -4.884 1.00 0.00 C ATOM 402 C ASN A 26 -8.119 2.464 -3.830 1.00 0.00 C ATOM 403 O ASN A 26 -8.715 3.478 -4.181 1.00 0.00 O ATOM 404 CB ASN A 26 -8.413 0.625 -5.544 1.00 0.00 C ATOM 405 CG ASN A 26 -9.384 1.365 -6.469 1.00 0.00 C ATOM 406 OD1 ASN A 26 -9.014 2.097 -7.375 1.00 0.00 O ATOM 407 ND2 ASN A 26 -10.661 1.094 -6.323 1.00 0.00 N ATOM 0 H ASN A 26 -6.421 -0.196 -4.361 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.015 2.277 -5.623 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.870 -0.129 -6.115 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.975 0.098 -4.773 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.344 1.495 -6.966 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.969 0.483 -5.567 1.00 0.00 H new ATOM 414 N VAL A 27 -8.138 2.016 -2.571 1.00 0.00 N ATOM 415 CA VAL A 27 -8.668 2.832 -1.455 1.00 0.00 C ATOM 416 C VAL A 27 -7.809 4.075 -1.116 1.00 0.00 C ATOM 417 O VAL A 27 -8.171 4.861 -0.237 1.00 0.00 O ATOM 418 CB VAL A 27 -9.032 1.943 -0.243 1.00 0.00 C ATOM 419 CG1 VAL A 27 -7.901 1.678 0.759 1.00 0.00 C ATOM 420 CG2 VAL A 27 -10.275 2.488 0.465 1.00 0.00 C ATOM 0 H VAL A 27 -7.795 1.097 -2.291 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.602 3.278 -1.798 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.240 0.963 -0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.270 1.045 1.566 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.076 1.177 0.253 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.552 2.624 1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.518 1.851 1.316 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.079 3.502 0.815 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.114 2.500 -0.231 1.00 0.00 H new ATOM 430 N HIS A 28 -6.598 4.153 -1.681 1.00 0.00 N ATOM 431 CA HIS A 28 -5.735 5.304 -1.484 1.00 0.00 C ATOM 432 C HIS A 28 -6.424 6.559 -2.025 1.00 0.00 C ATOM 433 O HIS A 28 -6.899 6.571 -3.160 1.00 0.00 O ATOM 434 CB HIS A 28 -4.360 5.066 -2.110 1.00 0.00 C ATOM 435 CG HIS A 28 -3.527 4.035 -1.388 1.00 0.00 C ATOM 436 ND1 HIS A 28 -2.602 3.149 -1.857 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 -3.602 3.835 -0.020 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 -2.136 2.447 -0.830 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 -2.756 2.870 0.307 1.00 0.00 N flip ATOM 0 H HIS A 28 -6.201 3.427 -2.278 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.562 5.456 -0.419 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.493 4.751 -3.145 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.814 6.009 -2.132 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -2.317 3.043 -2.831 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.241 4.374 0.664 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.389 1.669 -0.887 1.00 0.00 H new