USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 13 CYS SG : rot -170:sc= -1.2 USER MOD Set 1.2: A 16 CYS SG : rot 160:sc= -0.457 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.763 K(o=-7.4,f=-15!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -4.99 X(o=-7.4,f=-7.3!) USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0475) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0142 USER MOD Single : A 25 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.34) USER MOD Single : A 34 THR OG1 : rot -28:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.964 2.201 7.445 1.00 0.00 N ATOM 84 CA LYS A 9 -11.668 2.752 7.065 1.00 0.00 C ATOM 85 C LYS A 9 -11.837 3.941 6.124 1.00 0.00 C ATOM 86 O LYS A 9 -11.929 3.791 4.906 1.00 0.00 O ATOM 87 CB LYS A 9 -10.811 1.676 6.394 1.00 0.00 C ATOM 88 CG LYS A 9 -10.535 0.476 7.284 1.00 0.00 C ATOM 89 CD LYS A 9 -9.696 -0.569 6.567 1.00 0.00 C ATOM 90 CE LYS A 9 -9.461 -1.791 7.442 1.00 0.00 C ATOM 91 NZ LYS A 9 -8.588 -1.479 8.607 1.00 0.00 N ATOM 0 HA LYS A 9 -11.167 3.095 7.970 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.312 1.338 5.487 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.862 2.117 6.088 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.018 0.802 8.186 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.479 0.032 7.600 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.196 -0.870 5.647 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.738 -0.135 6.282 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.418 -2.173 7.797 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.004 -2.581 6.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.341 -2.360 9.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.719 -1.013 8.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.093 -0.846 9.259 1.00 0.00 H new ATOM 105 N PRO A 10 -11.878 5.151 6.701 1.00 0.00 N ATOM 106 CA PRO A 10 -12.034 6.390 5.932 1.00 0.00 C ATOM 107 C PRO A 10 -10.796 6.718 5.104 1.00 0.00 C ATOM 108 O PRO A 10 -10.900 7.248 3.998 1.00 0.00 O ATOM 109 CB PRO A 10 -12.252 7.452 7.012 1.00 0.00 C ATOM 110 CG PRO A 10 -11.599 6.895 8.229 1.00 0.00 C ATOM 111 CD PRO A 10 -11.775 5.404 8.148 1.00 0.00 C ATOM 0 HA PRO A 10 -12.848 6.323 5.211 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.807 8.405 6.725 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.314 7.633 7.180 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.543 7.162 8.262 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.057 7.293 9.134 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.930 4.875 8.589 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.669 5.075 8.678 1.00 0.00 H new ATOM 119 N TYR A 11 -9.626 6.398 5.646 1.00 0.00 N ATOM 120 CA TYR A 11 -8.368 6.661 4.958 1.00 0.00 C ATOM 121 C TYR A 11 -8.120 5.628 3.863 1.00 0.00 C ATOM 122 O TYR A 11 -7.634 4.528 4.129 1.00 0.00 O ATOM 123 CB TYR A 11 -7.207 6.654 5.953 1.00 0.00 C ATOM 124 CG TYR A 11 -7.495 7.420 7.224 1.00 0.00 C ATOM 125 CD1 TYR A 11 -8.223 6.842 8.257 1.00 0.00 C ATOM 126 CD2 TYR A 11 -7.039 8.721 7.393 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.489 7.538 9.420 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.299 9.424 8.554 1.00 0.00 C ATOM 129 CZ TYR A 11 -8.025 8.828 9.564 1.00 0.00 C ATOM 130 OH TYR A 11 -8.287 9.526 10.721 1.00 0.00 O ATOM 0 H TYR A 11 -9.523 5.956 6.560 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.435 7.646 4.495 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.964 5.622 6.208 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.326 7.080 5.473 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.587 5.831 8.149 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.472 9.191 6.604 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.058 7.074 10.212 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.936 10.434 8.670 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.889 10.419 10.661 1.00 0.00 H new ATOM 140 N VAL A 12 -8.457 5.990 2.629 1.00 0.00 N ATOM 141 CA VAL A 12 -8.270 5.097 1.492 1.00 0.00 C ATOM 142 C VAL A 12 -7.182 5.616 0.558 1.00 0.00 C ATOM 143 O VAL A 12 -7.066 6.820 0.331 1.00 0.00 O ATOM 144 CB VAL A 12 -9.576 4.923 0.694 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.366 3.972 -0.474 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.692 4.429 1.601 1.00 0.00 C ATOM 0 H VAL A 12 -8.861 6.896 2.391 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.968 4.131 1.895 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.868 5.893 0.292 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.300 3.862 -1.026 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.598 4.373 -1.136 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.049 2.999 -0.099 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.607 4.312 1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.411 3.469 2.034 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.859 5.152 2.400 1.00 0.00 H new ATOM 156 N CYS A 13 -6.386 4.698 0.019 1.00 0.00 N ATOM 157 CA CYS A 13 -5.306 5.062 -0.891 1.00 0.00 C ATOM 158 C CYS A 13 -5.844 5.334 -2.293 1.00 0.00 C ATOM 159 O CYS A 13 -6.492 4.480 -2.897 1.00 0.00 O ATOM 160 CB CYS A 13 -4.258 3.949 -0.942 1.00 0.00 C ATOM 161 SG CYS A 13 -2.601 4.511 -1.448 1.00 0.00 S ATOM 0 H CYS A 13 -6.469 3.697 0.197 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.841 5.974 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.188 3.485 0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.596 3.178 -1.635 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.840 3.479 -1.664 1.00 0.00 H new ATOM 166 N ASN A 14 -5.571 6.530 -2.804 1.00 0.00 N ATOM 167 CA ASN A 14 -6.028 6.915 -4.134 1.00 0.00 C ATOM 168 C ASN A 14 -5.112 6.341 -5.211 1.00 0.00 C ATOM 169 O ASN A 14 -5.362 6.507 -6.404 1.00 0.00 O ATOM 170 CB ASN A 14 -6.083 8.439 -4.256 1.00 0.00 C ATOM 171 CG ASN A 14 -7.039 9.064 -3.258 1.00 0.00 C ATOM 172 OD1 ASN A 14 -8.248 8.839 -3.315 1.00 0.00 O ATOM 173 ND2 ASN A 14 -6.500 9.855 -2.337 1.00 0.00 N ATOM 0 H ASN A 14 -5.036 7.249 -2.317 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.029 6.509 -4.278 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.085 8.849 -4.105 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.389 8.709 -5.267 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.094 10.304 -1.640 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.492 10.013 -2.327 1.00 0.00 H new ATOM 180 N GLU A 15 -4.051 5.665 -4.780 1.00 0.00 N ATOM 181 CA GLU A 15 -3.099 5.067 -5.707 1.00 0.00 C ATOM 182 C GLU A 15 -3.515 3.645 -6.073 1.00 0.00 C ATOM 183 O GLU A 15 -3.532 3.273 -7.247 1.00 0.00 O ATOM 184 CB GLU A 15 -1.696 5.058 -5.097 1.00 0.00 C ATOM 185 CG GLU A 15 -0.976 6.392 -5.206 1.00 0.00 C ATOM 186 CD GLU A 15 -0.712 6.797 -6.643 1.00 0.00 C ATOM 187 OE1 GLU A 15 -0.575 5.897 -7.497 1.00 0.00 O ATOM 188 OE2 GLU A 15 -0.643 8.014 -6.913 1.00 0.00 O ATOM 0 H GLU A 15 -3.830 5.518 -3.795 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.089 5.669 -6.615 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.768 4.778 -4.046 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.099 4.291 -5.591 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.573 7.163 -4.719 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.029 6.335 -4.669 1.00 0.00 H new ATOM 195 N CYS A 16 -3.850 2.854 -5.059 1.00 0.00 N ATOM 196 CA CYS A 16 -4.265 1.473 -5.272 1.00 0.00 C ATOM 197 C CYS A 16 -5.691 1.251 -4.776 1.00 0.00 C ATOM 198 O CYS A 16 -6.476 0.543 -5.405 1.00 0.00 O ATOM 199 CB CYS A 16 -3.310 0.515 -4.556 1.00 0.00 C ATOM 200 SG CYS A 16 -3.203 0.778 -2.757 1.00 0.00 S ATOM 0 H CYS A 16 -3.842 3.146 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.236 1.272 -6.343 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.631 -0.509 -4.744 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.315 0.621 -4.988 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.737 -0.294 -2.189 1.00 0.00 H new ATOM 205 N GLY A 17 -6.019 1.863 -3.641 1.00 0.00 N ATOM 206 CA GLY A 17 -7.350 1.721 -3.080 1.00 0.00 C ATOM 207 C GLY A 17 -7.339 1.027 -1.732 1.00 0.00 C ATOM 208 O GLY A 17 -8.369 0.537 -1.269 1.00 0.00 O ATOM 0 H GLY A 17 -5.387 2.454 -3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.804 2.706 -2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.974 1.155 -3.772 1.00 0.00 H new ATOM 212 N LYS A 18 -6.171 0.984 -1.100 1.00 0.00 N ATOM 213 CA LYS A 18 -6.028 0.345 0.203 1.00 0.00 C ATOM 214 C LYS A 18 -6.566 1.244 1.311 1.00 0.00 C ATOM 215 O LYS A 18 -6.193 2.413 1.411 1.00 0.00 O ATOM 216 CB LYS A 18 -4.560 0.009 0.471 1.00 0.00 C ATOM 217 CG LYS A 18 -4.366 -1.226 1.334 1.00 0.00 C ATOM 218 CD LYS A 18 -2.958 -1.783 1.203 1.00 0.00 C ATOM 219 CE LYS A 18 -2.817 -3.116 1.921 1.00 0.00 C ATOM 220 NZ LYS A 18 -1.393 -3.539 2.030 1.00 0.00 N ATOM 0 H LYS A 18 -5.309 1.385 -1.470 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.609 -0.577 0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.050 -0.140 -0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.084 0.860 0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.564 -0.977 2.377 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.088 -1.990 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.712 -1.909 0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.244 -1.070 1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.250 -3.039 2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.383 -3.879 1.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.339 -4.452 2.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.986 -3.637 1.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.858 -2.824 2.563 1.00 0.00 H new ATOM 234 N ALA A 19 -7.443 0.691 2.142 1.00 0.00 N ATOM 235 CA ALA A 19 -8.029 1.443 3.246 1.00 0.00 C ATOM 236 C ALA A 19 -7.258 1.207 4.540 1.00 0.00 C ATOM 237 O ALA A 19 -6.674 0.142 4.742 1.00 0.00 O ATOM 238 CB ALA A 19 -9.492 1.065 3.424 1.00 0.00 C ATOM 0 H ALA A 19 -7.764 -0.275 2.072 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.966 2.504 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.917 1.634 4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.040 1.291 2.509 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.569 -0.001 3.639 1.00 0.00 H new ATOM 244 N PHE A 20 -7.260 2.208 5.415 1.00 0.00 N ATOM 245 CA PHE A 20 -6.560 2.110 6.690 1.00 0.00 C ATOM 246 C PHE A 20 -7.333 2.828 7.792 1.00 0.00 C ATOM 247 O PHE A 20 -7.345 4.057 7.858 1.00 0.00 O ATOM 248 CB PHE A 20 -5.153 2.701 6.570 1.00 0.00 C ATOM 249 CG PHE A 20 -4.371 2.155 5.410 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.595 2.623 4.125 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.412 1.174 5.604 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.876 2.124 3.055 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.690 0.671 4.538 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.924 1.145 3.262 1.00 0.00 C ATOM 0 H PHE A 20 -7.739 3.096 5.264 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.483 1.055 6.953 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.230 3.784 6.469 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.605 2.505 7.492 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.340 3.387 3.958 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.226 0.798 6.599 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.058 2.499 2.059 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.944 -0.092 4.703 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.363 0.751 2.427 1.00 0.00 H new ATOM 264 N GLY A 21 -7.979 2.052 8.656 1.00 0.00 N ATOM 265 CA GLY A 21 -8.747 2.630 9.744 1.00 0.00 C ATOM 266 C GLY A 21 -8.036 3.798 10.398 1.00 0.00 C ATOM 267 O GLY A 21 -8.670 4.647 11.027 1.00 0.00 O ATOM 0 H GLY A 21 -7.985 1.033 8.622 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.714 2.963 9.366 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.944 1.863 10.493 1.00 0.00 H new ATOM 271 N LEU A 22 -6.717 3.843 10.252 1.00 0.00 N ATOM 272 CA LEU A 22 -5.918 4.915 10.835 1.00 0.00 C ATOM 273 C LEU A 22 -5.295 5.784 9.747 1.00 0.00 C ATOM 274 O LEU A 22 -5.089 5.333 8.620 1.00 0.00 O ATOM 275 CB LEU A 22 -4.821 4.333 11.729 1.00 0.00 C ATOM 276 CG LEU A 22 -5.177 4.169 13.207 1.00 0.00 C ATOM 277 CD1 LEU A 22 -4.017 3.546 13.969 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.558 5.510 13.816 1.00 0.00 C ATOM 0 H LEU A 22 -6.177 3.149 9.734 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.578 5.538 11.439 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.537 3.358 11.334 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.943 4.974 11.656 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.035 3.501 13.282 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.288 3.437 15.019 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.790 2.566 13.549 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.140 4.188 13.886 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.808 5.374 14.868 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.719 6.201 13.729 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.420 5.918 13.288 1.00 0.00 H new ATOM 290 N LYS A 23 -4.996 7.031 10.092 1.00 0.00 N ATOM 291 CA LYS A 23 -4.393 7.964 9.147 1.00 0.00 C ATOM 292 C LYS A 23 -2.958 7.558 8.823 1.00 0.00 C ATOM 293 O LYS A 23 -2.662 7.127 7.709 1.00 0.00 O ATOM 294 CB LYS A 23 -4.417 9.384 9.715 1.00 0.00 C ATOM 295 CG LYS A 23 -3.860 10.429 8.764 1.00 0.00 C ATOM 296 CD LYS A 23 -3.877 11.816 9.385 1.00 0.00 C ATOM 297 CE LYS A 23 -3.533 12.889 8.364 1.00 0.00 C ATOM 298 NZ LYS A 23 -3.621 14.257 8.946 1.00 0.00 N ATOM 0 H LYS A 23 -5.161 7.420 11.020 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.976 7.938 8.226 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.444 9.647 9.970 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.843 9.405 10.642 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.839 10.165 8.490 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.446 10.434 7.845 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.863 12.015 9.805 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.165 11.855 10.209 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.525 12.720 7.985 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.211 12.812 7.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.379 14.960 8.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.589 14.428 9.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.956 14.339 9.741 1.00 0.00 H new ATOM 312 N SER A 24 -2.072 7.699 9.805 1.00 0.00 N ATOM 313 CA SER A 24 -0.668 7.350 9.623 1.00 0.00 C ATOM 314 C SER A 24 -0.530 6.022 8.884 1.00 0.00 C ATOM 315 O SER A 24 0.389 5.836 8.087 1.00 0.00 O ATOM 316 CB SER A 24 0.038 7.269 10.977 1.00 0.00 C ATOM 317 OG SER A 24 -0.140 5.994 11.570 1.00 0.00 O ATOM 0 H SER A 24 -2.302 8.052 10.734 1.00 0.00 H new ATOM 0 HA SER A 24 -0.199 8.130 9.023 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.102 7.468 10.848 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.353 8.040 11.641 1.00 0.00 H new ATOM 0 HG SER A 24 0.322 5.967 12.434 1.00 0.00 H new ATOM 323 N GLN A 25 -1.451 5.103 9.155 1.00 0.00 N ATOM 324 CA GLN A 25 -1.432 3.792 8.517 1.00 0.00 C ATOM 325 C GLN A 25 -1.365 3.926 6.999 1.00 0.00 C ATOM 326 O GLN A 25 -0.601 3.224 6.336 1.00 0.00 O ATOM 327 CB GLN A 25 -2.671 2.988 8.916 1.00 0.00 C ATOM 328 CG GLN A 25 -2.606 2.433 10.330 1.00 0.00 C ATOM 329 CD GLN A 25 -1.375 1.581 10.567 1.00 0.00 C ATOM 330 OE1 GLN A 25 -1.000 0.764 9.725 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.737 1.768 11.716 1.00 0.00 N ATOM 0 H GLN A 25 -2.219 5.242 9.812 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.541 3.264 8.857 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.552 3.624 8.824 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.799 2.162 8.216 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.614 3.259 11.041 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.498 1.837 10.524 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.083 2.456 12.385 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.099 1.224 11.930 1.00 0.00 H new ATOM 340 N LEU A 26 -2.171 4.831 6.455 1.00 0.00 N ATOM 341 CA LEU A 26 -2.204 5.057 5.014 1.00 0.00 C ATOM 342 C LEU A 26 -0.980 5.844 4.558 1.00 0.00 C ATOM 343 O LEU A 26 -0.366 5.520 3.541 1.00 0.00 O ATOM 344 CB LEU A 26 -3.480 5.807 4.625 1.00 0.00 C ATOM 345 CG LEU A 26 -3.522 6.368 3.204 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.693 5.246 2.192 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.642 7.389 3.066 1.00 0.00 C ATOM 0 H LEU A 26 -2.810 5.420 6.989 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.194 4.086 4.519 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.327 5.133 4.753 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.620 6.632 5.324 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.575 6.869 3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.721 5.665 1.186 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.856 4.552 2.273 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.625 4.716 2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.657 7.778 2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.597 6.913 3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.475 8.209 3.765 1.00 0.00 H new ATOM 359 N ILE A 27 -0.629 6.876 5.318 1.00 0.00 N ATOM 360 CA ILE A 27 0.524 7.706 4.993 1.00 0.00 C ATOM 361 C ILE A 27 1.771 6.855 4.778 1.00 0.00 C ATOM 362 O ILE A 27 2.541 7.088 3.846 1.00 0.00 O ATOM 363 CB ILE A 27 0.806 8.737 6.101 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.478 9.485 6.471 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.884 9.714 5.655 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.257 10.616 7.451 1.00 0.00 C ATOM 0 H ILE A 27 -1.127 7.157 6.163 1.00 0.00 H new ATOM 0 HA ILE A 27 0.283 8.233 4.070 1.00 0.00 H new ATOM 0 HB ILE A 27 1.165 8.209 6.985 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.931 9.885 5.563 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.190 8.779 6.898 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.072 10.436 6.449 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.802 9.168 5.437 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.552 10.238 4.759 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.209 11.101 7.668 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.167 10.220 8.374 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.430 11.343 7.019 1.00 0.00 H new ATOM 378 N ILE A 28 1.962 5.866 5.644 1.00 0.00 N ATOM 379 CA ILE A 28 3.114 4.978 5.547 1.00 0.00 C ATOM 380 C ILE A 28 3.019 4.088 4.313 1.00 0.00 C ATOM 381 O ILE A 28 4.027 3.784 3.674 1.00 0.00 O ATOM 382 CB ILE A 28 3.247 4.089 6.798 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.372 4.955 8.054 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.447 3.163 6.665 1.00 0.00 C ATOM 385 CD1 ILE A 28 2.865 4.277 9.308 1.00 0.00 C ATOM 0 H ILE A 28 1.334 5.659 6.421 1.00 0.00 H new ATOM 0 HA ILE A 28 3.996 5.613 5.467 1.00 0.00 H new ATOM 0 HB ILE A 28 2.349 3.477 6.888 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.418 5.227 8.195 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.819 5.882 7.903 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.527 2.541 7.557 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.320 2.527 5.789 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.354 3.757 6.554 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.985 4.948 10.158 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.810 4.029 9.187 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.434 3.364 9.484 1.00 0.00 H new ATOM 397 N HIS A 29 1.800 3.673 3.982 1.00 0.00 N ATOM 398 CA HIS A 29 1.573 2.819 2.821 1.00 0.00 C ATOM 399 C HIS A 29 1.818 3.586 1.525 1.00 0.00 C ATOM 400 O HIS A 29 2.580 3.143 0.666 1.00 0.00 O ATOM 401 CB HIS A 29 0.147 2.268 2.839 1.00 0.00 C ATOM 402 CG HIS A 29 -0.252 1.596 1.561 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.116 0.305 1.243 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.992 2.042 0.520 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.380 -0.013 0.061 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.057 1.024 -0.400 1.00 0.00 N ATOM 0 H HIS A 29 0.955 3.914 4.501 1.00 0.00 H new ATOM 0 HA HIS A 29 2.277 1.988 2.869 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.052 1.556 3.659 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.546 3.084 3.043 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.447 3.017 0.429 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.254 -0.960 -0.443 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.548 1.062 -1.293 1.00 0.00 H new ATOM 414 N GLU A 30 1.167 4.737 1.393 1.00 0.00 N ATOM 415 CA GLU A 30 1.314 5.564 0.200 1.00 0.00 C ATOM 416 C GLU A 30 2.786 5.729 -0.169 1.00 0.00 C ATOM 417 O GLU A 30 3.119 6.044 -1.311 1.00 0.00 O ATOM 418 CB GLU A 30 0.676 6.937 0.423 1.00 0.00 C ATOM 419 CG GLU A 30 -0.811 6.874 0.729 1.00 0.00 C ATOM 420 CD GLU A 30 -1.355 8.189 1.251 1.00 0.00 C ATOM 421 OE1 GLU A 30 -0.576 8.958 1.851 1.00 0.00 O ATOM 422 OE2 GLU A 30 -2.562 8.449 1.060 1.00 0.00 O ATOM 0 H GLU A 30 0.534 5.118 2.096 1.00 0.00 H new ATOM 0 HA GLU A 30 0.804 5.064 -0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.187 7.437 1.246 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.830 7.549 -0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.353 6.594 -0.175 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.994 6.091 1.465 1.00 0.00 H new ATOM 429 N ARG A 31 3.662 5.515 0.807 1.00 0.00 N ATOM 430 CA ARG A 31 5.098 5.642 0.586 1.00 0.00 C ATOM 431 C ARG A 31 5.550 4.755 -0.570 1.00 0.00 C ATOM 432 O ARG A 31 6.455 5.115 -1.324 1.00 0.00 O ATOM 433 CB ARG A 31 5.865 5.272 1.857 1.00 0.00 C ATOM 434 CG ARG A 31 5.625 6.229 3.013 1.00 0.00 C ATOM 435 CD ARG A 31 6.391 5.804 4.256 1.00 0.00 C ATOM 436 NE ARG A 31 7.760 6.312 4.257 1.00 0.00 N ATOM 437 CZ ARG A 31 8.093 7.526 4.680 1.00 0.00 C ATOM 438 NH1 ARG A 31 7.161 8.352 5.135 1.00 0.00 N ATOM 439 NH2 ARG A 31 9.361 7.917 4.649 1.00 0.00 N ATOM 0 H ARG A 31 3.403 5.253 1.758 1.00 0.00 H new ATOM 0 HA ARG A 31 5.311 6.680 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.579 4.266 2.164 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.931 5.246 1.633 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.929 7.235 2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.559 6.270 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.870 6.164 5.143 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.408 4.716 4.316 1.00 0.00 H new ATOM 0 HE ARG A 31 8.501 5.701 3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.185 8.056 5.161 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.420 9.284 5.459 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.081 7.285 4.300 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.615 8.850 4.974 1.00 0.00 H new ATOM 453 N ILE A 32 4.915 3.595 -0.703 1.00 0.00 N ATOM 454 CA ILE A 32 5.252 2.658 -1.767 1.00 0.00 C ATOM 455 C ILE A 32 5.147 3.320 -3.137 1.00 0.00 C ATOM 456 O ILE A 32 5.885 2.980 -4.062 1.00 0.00 O ATOM 457 CB ILE A 32 4.338 1.419 -1.737 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.941 1.777 -2.248 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.263 0.851 -0.328 1.00 0.00 C ATOM 460 CD1 ILE A 32 2.030 0.580 -2.406 1.00 0.00 C ATOM 0 H ILE A 32 4.165 3.282 -0.087 1.00 0.00 H new ATOM 0 HA ILE A 32 6.282 2.344 -1.596 1.00 0.00 H new ATOM 0 HB ILE A 32 4.760 0.658 -2.393 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.481 2.485 -1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.033 2.283 -3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.613 -0.024 -0.323 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.261 0.564 0.002 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.860 1.606 0.348 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.057 0.909 -2.772 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.468 -0.119 -3.118 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.907 0.086 -1.442 1.00 0.00 H new ATOM 472 N HIS A 33 4.225 4.270 -3.259 1.00 0.00 N ATOM 473 CA HIS A 33 4.025 4.983 -4.516 1.00 0.00 C ATOM 474 C HIS A 33 4.929 6.210 -4.595 1.00 0.00 C ATOM 475 O HIS A 33 5.567 6.460 -5.618 1.00 0.00 O ATOM 476 CB HIS A 33 2.562 5.403 -4.660 1.00 0.00 C ATOM 477 CG HIS A 33 1.592 4.284 -4.438 1.00 0.00 C ATOM 478 ND1 HIS A 33 1.484 3.202 -5.286 1.00 0.00 N ATOM 479 CD2 HIS A 33 0.684 4.081 -3.455 1.00 0.00 C ATOM 480 CE1 HIS A 33 0.551 2.383 -4.835 1.00 0.00 C ATOM 481 NE2 HIS A 33 0.050 2.893 -3.725 1.00 0.00 N ATOM 0 H HIS A 33 3.605 4.564 -2.504 1.00 0.00 H new ATOM 0 HA HIS A 33 4.285 4.310 -5.333 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.351 6.202 -3.950 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.407 5.814 -5.658 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.493 4.732 -2.615 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.249 1.454 -5.296 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.688 2.473 -3.160 1.00 0.00 H new ATOM 489 N THR A 34 4.979 6.973 -3.508 1.00 0.00 N ATOM 490 CA THR A 34 5.803 8.174 -3.455 1.00 0.00 C ATOM 491 C THR A 34 7.157 7.942 -4.115 1.00 0.00 C ATOM 492 O THR A 34 7.774 8.873 -4.631 1.00 0.00 O ATOM 493 CB THR A 34 6.025 8.639 -2.003 1.00 0.00 C ATOM 494 OG1 THR A 34 6.821 7.680 -1.298 1.00 0.00 O ATOM 495 CG2 THR A 34 4.697 8.829 -1.286 1.00 0.00 C ATOM 0 H THR A 34 4.458 6.781 -2.652 1.00 0.00 H new ATOM 0 HA THR A 34 5.265 8.950 -3.999 1.00 0.00 H new ATOM 0 HB THR A 34 6.546 9.596 -2.027 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.688 6.792 -1.691 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.880 9.157 -0.263 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.106 9.581 -1.808 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.153 7.885 -1.272 1.00 0.00 H new