USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 15 CYS SG : rot 120:sc= 0.483 USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -0.763 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.26 X(o=-6.6,f=-7.1) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.09! C(o=-6.6!,f=-7.3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -151:sc= 0.111 (180deg=0.00607) USER MOD Single : A 24 GLN : amide:sc= -0.0525 X(o=-0.052,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.0201 (180deg=-0.224) USER MOD Single : A 27 ASN : amide:sc= -1.74 K(o=-1.7,f=-2.3) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.167 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.25 K(o=-0.25,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.515 -9.116 -3.363 1.00 0.00 N ATOM 88 CA GLU A 10 -9.116 -9.419 -3.640 1.00 0.00 C ATOM 89 C GLU A 10 -8.426 -8.237 -4.315 1.00 0.00 C ATOM 90 O GLU A 10 -9.079 -7.288 -4.751 1.00 0.00 O ATOM 91 CB GLU A 10 -9.006 -10.662 -4.526 1.00 0.00 C ATOM 92 CG GLU A 10 -9.111 -11.968 -3.758 1.00 0.00 C ATOM 93 CD GLU A 10 -9.175 -13.178 -4.670 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.130 -13.537 -5.251 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.269 -13.765 -4.802 1.00 0.00 O ATOM 0 HA GLU A 10 -8.618 -9.613 -2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.791 -10.630 -5.281 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.054 -10.637 -5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.253 -12.064 -3.093 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.001 -11.945 -3.129 1.00 0.00 H new ATOM 102 N LYS A 11 -7.101 -8.301 -4.398 1.00 0.00 N ATOM 103 CA LYS A 11 -6.321 -7.238 -5.019 1.00 0.00 C ATOM 104 C LYS A 11 -5.569 -7.758 -6.240 1.00 0.00 C ATOM 105 O LYS A 11 -4.643 -8.563 -6.132 1.00 0.00 O ATOM 106 CB LYS A 11 -5.332 -6.647 -4.012 1.00 0.00 C ATOM 107 CG LYS A 11 -5.963 -6.296 -2.675 1.00 0.00 C ATOM 108 CD LYS A 11 -4.962 -6.415 -1.538 1.00 0.00 C ATOM 109 CE LYS A 11 -5.533 -5.880 -0.234 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.461 -5.501 0.727 1.00 0.00 N ATOM 0 H LYS A 11 -6.545 -9.079 -4.042 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.010 -6.458 -5.343 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.524 -7.360 -3.847 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.883 -5.750 -4.439 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.354 -5.279 -2.712 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.809 -6.956 -2.486 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.677 -7.459 -1.410 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.055 -5.866 -1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.159 -5.012 -0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.175 -6.636 0.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.891 -5.141 1.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.879 -6.335 0.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.863 -4.762 0.306 1.00 0.00 H new ATOM 124 N PRO A 12 -5.973 -7.289 -7.430 1.00 0.00 N ATOM 125 CA PRO A 12 -5.349 -7.692 -8.694 1.00 0.00 C ATOM 126 C PRO A 12 -3.936 -7.138 -8.845 1.00 0.00 C ATOM 127 O PRO A 12 -3.068 -7.778 -9.440 1.00 0.00 O ATOM 128 CB PRO A 12 -6.275 -7.092 -9.754 1.00 0.00 C ATOM 129 CG PRO A 12 -6.926 -5.935 -9.077 1.00 0.00 C ATOM 130 CD PRO A 12 -7.070 -6.328 -7.633 1.00 0.00 C ATOM 0 HA PRO A 12 -5.239 -8.774 -8.768 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.716 -6.773 -10.633 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.013 -7.819 -10.092 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.322 -5.033 -9.178 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.898 -5.719 -9.521 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.978 -5.467 -6.971 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.042 -6.780 -7.434 1.00 0.00 H new ATOM 138 N TYR A 13 -3.712 -5.947 -8.303 1.00 0.00 N ATOM 139 CA TYR A 13 -2.404 -5.306 -8.380 1.00 0.00 C ATOM 140 C TYR A 13 -1.455 -5.878 -7.332 1.00 0.00 C ATOM 141 O TYR A 13 -1.768 -5.904 -6.141 1.00 0.00 O ATOM 142 CB TYR A 13 -2.541 -3.795 -8.189 1.00 0.00 C ATOM 143 CG TYR A 13 -3.651 -3.179 -9.010 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.944 -3.084 -8.507 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.408 -2.690 -10.287 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.961 -2.523 -9.254 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.419 -2.126 -11.041 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.694 -2.045 -10.520 1.00 0.00 C ATOM 149 OH TYR A 13 -6.704 -1.484 -11.267 1.00 0.00 O ATOM 0 H TYR A 13 -4.419 -5.405 -7.805 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.988 -5.504 -9.368 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.721 -3.585 -7.135 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.597 -3.317 -8.452 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.156 -3.455 -7.515 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.411 -2.752 -10.698 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.960 -2.459 -8.849 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.213 -1.751 -12.032 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.349 -1.197 -12.134 1.00 0.00 H new ATOM 159 N ARG A 14 -0.292 -6.336 -7.783 1.00 0.00 N ATOM 160 CA ARG A 14 0.705 -6.909 -6.886 1.00 0.00 C ATOM 161 C ARG A 14 2.090 -6.338 -7.176 1.00 0.00 C ATOM 162 O ARG A 14 2.607 -6.468 -8.285 1.00 0.00 O ATOM 163 CB ARG A 14 0.730 -8.432 -7.024 1.00 0.00 C ATOM 164 CG ARG A 14 1.116 -9.154 -5.743 1.00 0.00 C ATOM 165 CD ARG A 14 1.049 -10.663 -5.912 1.00 0.00 C ATOM 166 NE ARG A 14 2.222 -11.189 -6.606 1.00 0.00 N ATOM 167 CZ ARG A 14 2.259 -12.383 -7.186 1.00 0.00 C ATOM 168 NH1 ARG A 14 1.193 -13.171 -7.157 1.00 0.00 N ATOM 169 NH2 ARG A 14 3.363 -12.791 -7.798 1.00 0.00 N ATOM 0 H ARG A 14 -0.017 -6.322 -8.765 1.00 0.00 H new ATOM 0 HA ARG A 14 0.431 -6.648 -5.864 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.254 -8.776 -7.342 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.433 -8.705 -7.811 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.125 -8.864 -5.451 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.450 -8.847 -4.936 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.966 -11.134 -4.933 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.150 -10.926 -6.469 1.00 0.00 H new ATOM 0 HE ARG A 14 3.059 -10.607 -6.647 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.342 -12.861 -6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.224 -14.088 -7.603 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.185 -12.187 -7.823 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.390 -13.708 -8.243 1.00 0.00 H new ATOM 183 N CYS A 15 2.684 -5.703 -6.171 1.00 0.00 N ATOM 184 CA CYS A 15 4.008 -5.111 -6.316 1.00 0.00 C ATOM 185 C CYS A 15 4.984 -6.106 -6.936 1.00 0.00 C ATOM 186 O CYS A 15 4.827 -7.318 -6.793 1.00 0.00 O ATOM 187 CB CYS A 15 4.533 -4.644 -4.957 1.00 0.00 C ATOM 188 SG CYS A 15 6.316 -4.269 -4.937 1.00 0.00 S ATOM 0 H CYS A 15 2.269 -5.585 -5.247 1.00 0.00 H new ATOM 0 HA CYS A 15 3.923 -4.251 -6.980 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.982 -3.754 -4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.327 -5.415 -4.215 1.00 0.00 H new ATOM 0 HG CYS A 15 6.494 -3.024 -4.606 1.00 0.00 H new ATOM 193 N GLY A 16 5.995 -5.585 -7.625 1.00 0.00 N ATOM 194 CA GLY A 16 6.982 -6.441 -8.256 1.00 0.00 C ATOM 195 C GLY A 16 8.248 -6.571 -7.433 1.00 0.00 C ATOM 196 O GLY A 16 8.915 -7.604 -7.468 1.00 0.00 O ATOM 0 H GLY A 16 6.148 -4.585 -7.757 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.552 -7.430 -8.415 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.231 -6.040 -9.239 1.00 0.00 H new ATOM 200 N GLU A 17 8.581 -5.519 -6.692 1.00 0.00 N ATOM 201 CA GLU A 17 9.777 -5.519 -5.858 1.00 0.00 C ATOM 202 C GLU A 17 9.686 -6.593 -4.777 1.00 0.00 C ATOM 203 O GLU A 17 10.447 -7.561 -4.782 1.00 0.00 O ATOM 204 CB GLU A 17 9.978 -4.146 -5.214 1.00 0.00 C ATOM 205 CG GLU A 17 11.436 -3.796 -4.970 1.00 0.00 C ATOM 206 CD GLU A 17 12.212 -3.599 -6.257 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.911 -2.632 -6.989 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.120 -4.411 -6.533 1.00 0.00 O ATOM 0 H GLU A 17 8.039 -4.656 -6.652 1.00 0.00 H new ATOM 0 HA GLU A 17 10.633 -5.741 -6.495 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.533 -3.385 -5.855 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.442 -4.117 -4.265 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.492 -2.886 -4.373 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.903 -4.589 -4.386 1.00 0.00 H new ATOM 215 N CYS A 18 8.751 -6.413 -3.851 1.00 0.00 N ATOM 216 CA CYS A 18 8.559 -7.364 -2.762 1.00 0.00 C ATOM 217 C CYS A 18 7.476 -8.380 -3.112 1.00 0.00 C ATOM 218 O CYS A 18 7.635 -9.578 -2.880 1.00 0.00 O ATOM 219 CB CYS A 18 8.187 -6.628 -1.474 1.00 0.00 C ATOM 220 SG CYS A 18 6.641 -5.670 -1.585 1.00 0.00 S ATOM 0 H CYS A 18 8.114 -5.617 -3.832 1.00 0.00 H new ATOM 0 HA CYS A 18 9.497 -7.898 -2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.095 -7.355 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.001 -5.955 -1.205 1.00 0.00 H new ATOM 0 HG CYS A 18 6.526 -5.169 -2.779 1.00 0.00 H new ATOM 225 N GLY A 19 6.373 -7.892 -3.672 1.00 0.00 N ATOM 226 CA GLY A 19 5.279 -8.771 -4.044 1.00 0.00 C ATOM 227 C GLY A 19 3.988 -8.422 -3.332 1.00 0.00 C ATOM 228 O GLY A 19 3.052 -9.222 -3.301 1.00 0.00 O ATOM 0 H GLY A 19 6.217 -6.905 -3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.123 -8.716 -5.121 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.550 -9.801 -3.814 1.00 0.00 H new ATOM 232 N LYS A 20 3.935 -7.226 -2.757 1.00 0.00 N ATOM 233 CA LYS A 20 2.749 -6.772 -2.041 1.00 0.00 C ATOM 234 C LYS A 20 1.535 -6.739 -2.964 1.00 0.00 C ATOM 235 O LYS A 20 1.610 -7.161 -4.117 1.00 0.00 O ATOM 236 CB LYS A 20 2.988 -5.382 -1.445 1.00 0.00 C ATOM 237 CG LYS A 20 3.502 -5.413 -0.016 1.00 0.00 C ATOM 238 CD LYS A 20 3.057 -4.187 0.763 1.00 0.00 C ATOM 239 CE LYS A 20 1.628 -4.333 1.263 1.00 0.00 C ATOM 240 NZ LYS A 20 1.200 -3.156 2.069 1.00 0.00 N ATOM 0 H LYS A 20 4.701 -6.552 -2.773 1.00 0.00 H new ATOM 0 HA LYS A 20 2.551 -7.477 -1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.704 -4.847 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.056 -4.818 -1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.141 -6.313 0.482 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.591 -5.467 -0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.726 -4.030 1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.133 -3.304 0.129 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.956 -4.455 0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.545 -5.237 1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.491 -3.454 2.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.024 -2.754 2.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.786 -2.437 1.441 1.00 0.00 H new ATOM 254 N ALA A 21 0.419 -6.232 -2.449 1.00 0.00 N ATOM 255 CA ALA A 21 -0.809 -6.141 -3.229 1.00 0.00 C ATOM 256 C ALA A 21 -1.672 -4.976 -2.758 1.00 0.00 C ATOM 257 O ALA A 21 -1.521 -4.491 -1.637 1.00 0.00 O ATOM 258 CB ALA A 21 -1.587 -7.446 -3.143 1.00 0.00 C ATOM 0 H ALA A 21 0.340 -5.878 -1.496 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.538 -5.961 -4.269 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.502 -7.364 -3.730 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.977 -8.260 -3.534 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.841 -7.650 -2.103 1.00 0.00 H new ATOM 264 N PHE A 22 -2.578 -4.530 -3.623 1.00 0.00 N ATOM 265 CA PHE A 22 -3.465 -3.420 -3.296 1.00 0.00 C ATOM 266 C PHE A 22 -4.694 -3.421 -4.200 1.00 0.00 C ATOM 267 O PHE A 22 -4.599 -3.705 -5.394 1.00 0.00 O ATOM 268 CB PHE A 22 -2.722 -2.089 -3.428 1.00 0.00 C ATOM 269 CG PHE A 22 -1.443 -2.035 -2.642 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.286 -2.615 -3.135 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.399 -1.406 -1.408 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.892 -2.567 -2.414 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.224 -1.355 -0.683 1.00 0.00 C ATOM 274 CZ PHE A 22 0.923 -1.937 -1.186 1.00 0.00 C ATOM 0 H PHE A 22 -2.717 -4.920 -4.555 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.794 -3.543 -2.264 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.500 -1.909 -4.480 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.376 -1.283 -3.097 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.305 -3.111 -4.094 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.293 -0.951 -1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.788 -3.022 -2.811 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.202 -0.860 0.277 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.842 -1.899 -0.620 1.00 0.00 H new ATOM 284 N ALA A 23 -5.847 -3.101 -3.622 1.00 0.00 N ATOM 285 CA ALA A 23 -7.095 -3.064 -4.375 1.00 0.00 C ATOM 286 C ALA A 23 -7.080 -1.941 -5.406 1.00 0.00 C ATOM 287 O ALA A 23 -7.671 -2.064 -6.479 1.00 0.00 O ATOM 288 CB ALA A 23 -8.276 -2.900 -3.430 1.00 0.00 C ATOM 0 H ALA A 23 -5.943 -2.864 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.198 -4.009 -4.908 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.201 -2.874 -4.005 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.305 -3.739 -2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.169 -1.970 -2.872 1.00 0.00 H new ATOM 294 N GLN A 24 -6.402 -0.847 -5.074 1.00 0.00 N ATOM 295 CA GLN A 24 -6.313 0.298 -5.972 1.00 0.00 C ATOM 296 C GLN A 24 -4.858 0.629 -6.289 1.00 0.00 C ATOM 297 O GLN A 24 -3.978 0.486 -5.440 1.00 0.00 O ATOM 298 CB GLN A 24 -7.001 1.515 -5.351 1.00 0.00 C ATOM 299 CG GLN A 24 -8.495 1.576 -5.625 1.00 0.00 C ATOM 300 CD GLN A 24 -9.234 2.458 -4.639 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.818 3.475 -5.014 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.214 2.071 -3.368 1.00 0.00 N ATOM 0 H GLN A 24 -5.907 -0.730 -4.190 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.819 0.039 -6.902 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.838 1.503 -4.273 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.533 2.421 -5.734 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.660 1.950 -6.635 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.909 0.568 -5.586 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.717 1.221 -3.102 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.695 2.624 -2.659 1.00 0.00 H new ATOM 311 N LYS A 25 -4.611 1.071 -7.518 1.00 0.00 N ATOM 312 CA LYS A 25 -3.264 1.423 -7.948 1.00 0.00 C ATOM 313 C LYS A 25 -2.675 2.514 -7.059 1.00 0.00 C ATOM 314 O LYS A 25 -1.584 2.360 -6.512 1.00 0.00 O ATOM 315 CB LYS A 25 -3.278 1.891 -9.405 1.00 0.00 C ATOM 316 CG LYS A 25 -3.083 0.766 -10.407 1.00 0.00 C ATOM 317 CD LYS A 25 -1.688 0.171 -10.313 1.00 0.00 C ATOM 318 CE LYS A 25 -0.615 1.232 -10.498 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.846 2.047 -11.723 1.00 0.00 N ATOM 0 H LYS A 25 -5.327 1.194 -8.234 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.639 0.534 -7.863 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.226 2.388 -9.609 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.492 2.633 -9.547 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.824 -0.013 -10.230 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.252 1.143 -11.416 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.561 -0.310 -9.343 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.570 -0.603 -11.071 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.596 1.885 -9.626 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.362 0.753 -10.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.018 2.577 -11.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.091 1.420 -12.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.626 2.714 -11.554 1.00 0.00 H new ATOM 333 N ALA A 26 -3.407 3.614 -6.918 1.00 0.00 N ATOM 334 CA ALA A 26 -2.959 4.729 -6.092 1.00 0.00 C ATOM 335 C ALA A 26 -2.348 4.233 -4.786 1.00 0.00 C ATOM 336 O ALA A 26 -1.401 4.824 -4.269 1.00 0.00 O ATOM 337 CB ALA A 26 -4.116 5.675 -5.810 1.00 0.00 C ATOM 0 H ALA A 26 -4.313 3.757 -7.365 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.188 5.270 -6.641 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.767 6.503 -5.192 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.506 6.064 -6.751 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.905 5.138 -5.284 1.00 0.00 H new ATOM 343 N ASN A 27 -2.897 3.144 -4.257 1.00 0.00 N ATOM 344 CA ASN A 27 -2.407 2.570 -3.009 1.00 0.00 C ATOM 345 C ASN A 27 -1.091 1.830 -3.231 1.00 0.00 C ATOM 346 O ASN A 27 -0.226 1.803 -2.355 1.00 0.00 O ATOM 347 CB ASN A 27 -3.447 1.616 -2.419 1.00 0.00 C ATOM 348 CG ASN A 27 -3.138 1.240 -0.983 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.102 1.623 -0.439 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.037 0.486 -0.362 1.00 0.00 N ATOM 0 H ASN A 27 -3.681 2.642 -4.673 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.232 3.385 -2.307 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.431 2.082 -2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.493 0.712 -3.027 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.883 0.201 0.605 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.882 0.192 -0.852 1.00 0.00 H new ATOM 357 N LEU A 28 -0.946 1.232 -4.409 1.00 0.00 N ATOM 358 CA LEU A 28 0.265 0.492 -4.747 1.00 0.00 C ATOM 359 C LEU A 28 1.380 1.440 -5.177 1.00 0.00 C ATOM 360 O LEU A 28 2.466 1.444 -4.597 1.00 0.00 O ATOM 361 CB LEU A 28 -0.024 -0.513 -5.863 1.00 0.00 C ATOM 362 CG LEU A 28 1.179 -0.953 -6.699 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.152 -1.758 -5.851 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.724 -1.761 -7.905 1.00 0.00 C ATOM 0 H LEU A 28 -1.652 1.245 -5.145 1.00 0.00 H new ATOM 0 HA LEU A 28 0.594 -0.046 -3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.476 -1.400 -5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.767 -0.079 -6.532 1.00 0.00 H new ATOM 0 HG LEU A 28 1.693 -0.062 -7.058 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.002 -2.063 -6.462 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.503 -1.146 -5.020 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.649 -2.643 -5.462 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.593 -2.065 -8.488 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.185 -2.646 -7.567 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.067 -1.151 -8.525 1.00 0.00 H new ATOM 376 N THR A 29 1.104 2.246 -6.198 1.00 0.00 N ATOM 377 CA THR A 29 2.082 3.200 -6.705 1.00 0.00 C ATOM 378 C THR A 29 2.780 3.931 -5.564 1.00 0.00 C ATOM 379 O THR A 29 3.985 4.173 -5.616 1.00 0.00 O ATOM 380 CB THR A 29 1.426 4.235 -7.639 1.00 0.00 C ATOM 381 OG1 THR A 29 0.951 3.592 -8.827 1.00 0.00 O ATOM 382 CG2 THR A 29 2.413 5.331 -8.009 1.00 0.00 C ATOM 0 H THR A 29 0.211 2.257 -6.690 1.00 0.00 H new ATOM 0 HA THR A 29 2.818 2.628 -7.270 1.00 0.00 H new ATOM 0 HB THR A 29 0.586 4.687 -7.111 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.534 4.257 -9.414 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.928 6.050 -8.669 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.750 5.838 -7.105 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.270 4.892 -8.519 1.00 0.00 H new ATOM 390 N GLN A 30 2.014 4.280 -4.536 1.00 0.00 N ATOM 391 CA GLN A 30 2.561 4.985 -3.382 1.00 0.00 C ATOM 392 C GLN A 30 3.438 4.060 -2.545 1.00 0.00 C ATOM 393 O GLN A 30 4.386 4.504 -1.897 1.00 0.00 O ATOM 394 CB GLN A 30 1.430 5.551 -2.521 1.00 0.00 C ATOM 395 CG GLN A 30 0.690 4.495 -1.717 1.00 0.00 C ATOM 396 CD GLN A 30 -0.075 5.082 -0.547 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.900 5.981 -0.718 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.195 4.576 0.651 1.00 0.00 N ATOM 0 H GLN A 30 1.014 4.087 -4.478 1.00 0.00 H new ATOM 0 HA GLN A 30 3.176 5.807 -3.748 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.842 6.294 -1.837 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.719 6.070 -3.165 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.003 3.966 -2.371 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.404 3.759 -1.347 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.886 3.832 0.746 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.289 4.932 1.476 1.00 0.00 H new ATOM 407 N HIS A 31 3.115 2.770 -2.562 1.00 0.00 N ATOM 408 CA HIS A 31 3.875 1.782 -1.804 1.00 0.00 C ATOM 409 C HIS A 31 5.271 1.602 -2.393 1.00 0.00 C ATOM 410 O HIS A 31 6.254 1.495 -1.660 1.00 0.00 O ATOM 411 CB HIS A 31 3.138 0.442 -1.791 1.00 0.00 C ATOM 412 CG HIS A 31 4.051 -0.743 -1.724 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.446 -1.323 -0.537 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.646 -1.459 -2.707 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.245 -2.343 -0.792 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.383 -2.447 -2.101 1.00 0.00 N ATOM 0 H HIS A 31 2.333 2.385 -3.092 1.00 0.00 H new ATOM 0 HA HIS A 31 3.975 2.144 -0.781 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.461 0.417 -0.937 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.523 0.366 -2.688 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.558 -1.286 -3.769 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.707 -2.983 -0.055 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.946 -3.147 -2.584 1.00 0.00 H new ATOM 424 N GLN A 32 5.349 1.568 -3.719 1.00 0.00 N ATOM 425 CA GLN A 32 6.625 1.399 -4.404 1.00 0.00 C ATOM 426 C GLN A 32 7.629 2.454 -3.953 1.00 0.00 C ATOM 427 O GLN A 32 8.839 2.271 -4.086 1.00 0.00 O ATOM 428 CB GLN A 32 6.429 1.480 -5.919 1.00 0.00 C ATOM 429 CG GLN A 32 5.295 0.608 -6.434 1.00 0.00 C ATOM 430 CD GLN A 32 5.417 0.306 -7.914 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.464 0.532 -8.522 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.343 -0.207 -8.504 1.00 0.00 N ATOM 0 H GLN A 32 4.545 1.655 -4.340 1.00 0.00 H new ATOM 0 HA GLN A 32 7.019 0.416 -4.147 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.234 2.516 -6.197 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.355 1.186 -6.413 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.280 -0.328 -5.876 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.344 1.107 -6.246 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.496 -0.378 -7.962 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.365 -0.430 -9.499 1.00 0.00 H new ATOM 441 N ARG A 33 7.119 3.559 -3.418 1.00 0.00 N ATOM 442 CA ARG A 33 7.972 4.644 -2.948 1.00 0.00 C ATOM 443 C ARG A 33 8.887 4.169 -1.823 1.00 0.00 C ATOM 444 O ARG A 33 9.909 4.792 -1.536 1.00 0.00 O ATOM 445 CB ARG A 33 7.119 5.818 -2.464 1.00 0.00 C ATOM 446 CG ARG A 33 6.041 6.236 -3.451 1.00 0.00 C ATOM 447 CD ARG A 33 6.643 6.794 -4.730 1.00 0.00 C ATOM 448 NE ARG A 33 7.147 8.153 -4.550 1.00 0.00 N ATOM 449 CZ ARG A 33 7.347 9.002 -5.553 1.00 0.00 C ATOM 450 NH1 ARG A 33 7.086 8.633 -6.799 1.00 0.00 N ATOM 451 NH2 ARG A 33 7.807 10.222 -5.309 1.00 0.00 N ATOM 0 H ARG A 33 6.120 3.726 -3.299 1.00 0.00 H new ATOM 0 HA ARG A 33 8.592 4.973 -3.782 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.649 5.549 -1.518 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.769 6.671 -2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.411 5.379 -3.688 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.398 6.987 -2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.455 6.147 -5.061 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.890 6.788 -5.518 1.00 0.00 H new ATOM 0 HE ARG A 33 7.357 8.468 -3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.731 7.696 -6.990 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.240 9.286 -7.567 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.008 10.509 -4.351 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.960 10.873 -6.079 1.00 0.00 H new ATOM 465 N ILE A 34 8.512 3.062 -1.191 1.00 0.00 N ATOM 466 CA ILE A 34 9.299 2.503 -0.099 1.00 0.00 C ATOM 467 C ILE A 34 10.599 1.893 -0.613 1.00 0.00 C ATOM 468 O ILE A 34 11.638 1.974 0.042 1.00 0.00 O ATOM 469 CB ILE A 34 8.510 1.428 0.671 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.510 0.110 -0.107 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.087 1.898 0.928 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.836 -1.026 0.631 1.00 0.00 C ATOM 0 H ILE A 34 7.668 2.535 -1.416 1.00 0.00 H new ATOM 0 HA ILE A 34 9.530 3.327 0.577 1.00 0.00 H new ATOM 0 HB ILE A 34 8.995 1.261 1.633 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.007 0.261 -1.062 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.539 -0.172 -0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.542 1.127 1.473 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.107 2.814 1.518 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.590 2.090 -0.023 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.873 -1.929 0.021 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.352 -1.204 1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.797 -0.765 0.830 1.00 0.00 H new ATOM 484 N HIS A 35 10.533 1.284 -1.793 1.00 0.00 N ATOM 485 CA HIS A 35 11.706 0.662 -2.398 1.00 0.00 C ATOM 486 C HIS A 35 12.609 1.712 -3.038 1.00 0.00 C ATOM 487 O HIS A 35 13.824 1.705 -2.840 1.00 0.00 O ATOM 488 CB HIS A 35 11.280 -0.367 -3.446 1.00 0.00 C ATOM 489 CG HIS A 35 10.320 -1.392 -2.923 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.622 -2.245 -1.883 1.00 0.00 N ATOM 491 CD2 HIS A 35 9.057 -1.696 -3.302 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.587 -3.031 -1.646 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.624 -2.718 -2.494 1.00 0.00 N ATOM 0 H HIS A 35 9.681 1.208 -2.349 1.00 0.00 H new ATOM 0 HA HIS A 35 12.266 0.158 -1.610 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.822 0.152 -4.288 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.167 -0.873 -3.828 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.507 -2.266 -1.376 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.494 -1.223 -4.093 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.537 -3.799 -0.888 1.00 0.00 H new