USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 12 CYS SG : rot -123:sc= 0.394 USER MOD Set 1.2: A 14 THR OG1 : rot -160:sc= 0 USER MOD Set 1.3: A 17 CYS SG : rot -161:sc= 0.578 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.311 K(o=1.9,f=-4.8!) USER MOD Set 1.5: A 34 HIS : no HD1:sc= 0.626 K(o=1.9,f=-4.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.0654 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= 1.17 (180deg=0.986) USER MOD Single : A 28 GLN : amide:sc= 0.00111 X(o=0.0011,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.521 -5.288 -7.253 1.00 0.00 N ATOM 88 CA LEU A 9 -3.599 -4.827 -6.212 1.00 0.00 C ATOM 89 C LEU A 9 -2.896 -3.517 -6.611 1.00 0.00 C ATOM 90 O LEU A 9 -2.300 -3.408 -7.686 1.00 0.00 O ATOM 91 CB LEU A 9 -2.546 -5.919 -5.908 1.00 0.00 C ATOM 92 CG LEU A 9 -2.965 -7.107 -5.018 1.00 0.00 C ATOM 93 CD1 LEU A 9 -3.337 -6.657 -3.607 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.123 -7.929 -5.584 1.00 0.00 C ATOM 0 HA LEU A 9 -4.188 -4.631 -5.316 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.200 -6.322 -6.860 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.691 -5.435 -5.436 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.082 -7.745 -4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.626 -7.524 -3.013 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.480 -6.169 -3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.171 -5.957 -3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.358 -8.745 -4.901 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.999 -7.291 -5.702 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.839 -8.338 -6.554 1.00 0.00 H new ATOM 106 N LEU A 10 -2.923 -2.546 -5.700 1.00 0.00 N ATOM 107 CA LEU A 10 -2.137 -1.313 -5.730 1.00 0.00 C ATOM 108 C LEU A 10 -0.803 -1.569 -5.003 1.00 0.00 C ATOM 109 O LEU A 10 -0.754 -2.393 -4.084 1.00 0.00 O ATOM 110 CB LEU A 10 -2.921 -0.169 -5.056 1.00 0.00 C ATOM 111 CG LEU A 10 -4.383 0.023 -5.503 1.00 0.00 C ATOM 112 CD1 LEU A 10 -5.023 1.133 -4.671 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.488 0.400 -6.981 1.00 0.00 C ATOM 0 H LEU A 10 -3.525 -2.601 -4.878 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.938 -1.017 -6.760 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.914 -0.339 -3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.385 0.763 -5.235 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.899 -0.926 -5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.058 1.272 -4.984 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.997 0.858 -3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.472 2.062 -4.818 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.537 0.525 -7.251 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.954 1.334 -7.157 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.048 -0.390 -7.590 1.00 0.00 H new ATOM 125 N LYS A 11 0.275 -0.880 -5.392 1.00 0.00 N ATOM 126 CA LYS A 11 1.642 -1.127 -4.891 1.00 0.00 C ATOM 127 C LYS A 11 2.308 0.139 -4.345 1.00 0.00 C ATOM 128 O LYS A 11 2.088 1.238 -4.862 1.00 0.00 O ATOM 129 CB LYS A 11 2.504 -1.760 -5.999 1.00 0.00 C ATOM 130 CG LYS A 11 1.983 -3.134 -6.451 1.00 0.00 C ATOM 131 CD LYS A 11 2.913 -3.758 -7.500 1.00 0.00 C ATOM 132 CE LYS A 11 2.365 -5.119 -7.947 1.00 0.00 C ATOM 133 NZ LYS A 11 3.241 -5.752 -8.969 1.00 0.00 N ATOM 0 H LYS A 11 0.227 -0.123 -6.074 1.00 0.00 H new ATOM 0 HA LYS A 11 1.560 -1.821 -4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.534 -1.088 -6.857 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.528 -1.865 -5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.903 -3.798 -5.590 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.981 -3.028 -6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.003 -3.093 -8.359 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.913 -3.879 -7.085 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.277 -5.778 -7.083 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.362 -4.992 -8.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.841 -6.670 -9.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.305 -5.134 -9.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.191 -5.895 -8.571 1.00 0.00 H new ATOM 147 N CYS A 12 3.154 -0.032 -3.329 1.00 0.00 N ATOM 148 CA CYS A 12 3.970 1.032 -2.748 1.00 0.00 C ATOM 149 C CYS A 12 5.058 1.513 -3.746 1.00 0.00 C ATOM 150 O CYS A 12 5.744 0.674 -4.344 1.00 0.00 O ATOM 151 CB CYS A 12 4.552 0.485 -1.441 1.00 0.00 C ATOM 152 SG CYS A 12 5.322 1.811 -0.463 1.00 0.00 S ATOM 0 H CYS A 12 3.294 -0.936 -2.877 1.00 0.00 H new ATOM 0 HA CYS A 12 3.373 1.919 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.763 0.010 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.292 -0.285 -1.662 1.00 0.00 H new ATOM 0 HG CYS A 12 6.565 1.511 -0.227 1.00 0.00 H new ATOM 157 N PRO A 13 5.233 2.834 -3.958 1.00 0.00 N ATOM 158 CA PRO A 13 6.190 3.390 -4.919 1.00 0.00 C ATOM 159 C PRO A 13 7.640 3.434 -4.401 1.00 0.00 C ATOM 160 O PRO A 13 8.554 3.742 -5.169 1.00 0.00 O ATOM 161 CB PRO A 13 5.656 4.796 -5.220 1.00 0.00 C ATOM 162 CG PRO A 13 5.031 5.214 -3.891 1.00 0.00 C ATOM 163 CD PRO A 13 4.437 3.904 -3.376 1.00 0.00 C ATOM 0 HA PRO A 13 6.257 2.759 -5.806 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.453 5.475 -5.523 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.922 4.786 -6.026 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.773 5.620 -3.204 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.268 5.980 -4.025 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.470 3.864 -2.287 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.391 3.812 -3.667 1.00 0.00 H new ATOM 171 N THR A 14 7.874 3.151 -3.113 1.00 0.00 N ATOM 172 CA THR A 14 9.210 3.208 -2.490 1.00 0.00 C ATOM 173 C THR A 14 10.075 2.017 -2.927 1.00 0.00 C ATOM 174 O THR A 14 9.652 0.864 -2.836 1.00 0.00 O ATOM 175 CB THR A 14 9.097 3.295 -0.959 1.00 0.00 C ATOM 176 OG1 THR A 14 8.399 4.470 -0.596 1.00 0.00 O ATOM 177 CG2 THR A 14 10.455 3.367 -0.256 1.00 0.00 C ATOM 0 H THR A 14 7.137 2.873 -2.465 1.00 0.00 H new ATOM 0 HA THR A 14 9.707 4.114 -2.835 1.00 0.00 H new ATOM 0 HB THR A 14 8.580 2.386 -0.650 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.596 4.692 0.338 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.304 3.427 0.822 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.035 2.475 -0.492 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.994 4.251 -0.596 1.00 0.00 H new ATOM 185 N ASP A 15 11.304 2.276 -3.385 1.00 0.00 N ATOM 186 CA ASP A 15 12.182 1.257 -3.990 1.00 0.00 C ATOM 187 C ASP A 15 12.652 0.172 -2.997 1.00 0.00 C ATOM 188 O ASP A 15 12.828 -0.989 -3.375 1.00 0.00 O ATOM 189 CB ASP A 15 13.378 1.974 -4.632 1.00 0.00 C ATOM 190 CG ASP A 15 14.295 1.006 -5.400 1.00 0.00 C ATOM 191 OD1 ASP A 15 13.895 0.534 -6.493 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.426 0.736 -4.930 1.00 0.00 O ATOM 0 H ASP A 15 11.725 3.204 -3.348 1.00 0.00 H new ATOM 0 HA ASP A 15 11.604 0.718 -4.741 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.015 2.744 -5.313 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.954 2.480 -3.857 1.00 0.00 H new ATOM 197 N GLY A 16 12.808 0.531 -1.717 1.00 0.00 N ATOM 198 CA GLY A 16 13.144 -0.387 -0.617 1.00 0.00 C ATOM 199 C GLY A 16 11.954 -1.156 -0.016 1.00 0.00 C ATOM 200 O GLY A 16 12.139 -1.875 0.970 1.00 0.00 O ATOM 0 H GLY A 16 12.701 1.497 -1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.876 -1.109 -0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.625 0.184 0.177 1.00 0.00 H new ATOM 204 N CYS A 17 10.747 -0.992 -0.569 1.00 0.00 N ATOM 205 CA CYS A 17 9.484 -1.544 -0.070 1.00 0.00 C ATOM 206 C CYS A 17 8.942 -2.678 -0.971 1.00 0.00 C ATOM 207 O CYS A 17 9.308 -2.810 -2.143 1.00 0.00 O ATOM 208 CB CYS A 17 8.516 -0.366 0.086 1.00 0.00 C ATOM 209 SG CYS A 17 7.125 -0.779 1.185 1.00 0.00 S ATOM 0 H CYS A 17 10.619 -0.443 -1.419 1.00 0.00 H new ATOM 0 HA CYS A 17 9.626 -2.028 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.052 0.495 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.133 -0.077 -0.893 1.00 0.00 H new ATOM 0 HG CYS A 17 6.149 0.055 0.982 1.00 0.00 H new ATOM 214 N ASP A 18 8.057 -3.500 -0.406 1.00 0.00 N ATOM 215 CA ASP A 18 7.437 -4.681 -1.036 1.00 0.00 C ATOM 216 C ASP A 18 5.903 -4.734 -0.843 1.00 0.00 C ATOM 217 O ASP A 18 5.252 -5.710 -1.228 1.00 0.00 O ATOM 218 CB ASP A 18 8.107 -5.956 -0.492 1.00 0.00 C ATOM 219 CG ASP A 18 9.566 -6.106 -0.953 1.00 0.00 C ATOM 220 OD1 ASP A 18 9.793 -6.482 -2.130 1.00 0.00 O ATOM 221 OD2 ASP A 18 10.493 -5.897 -0.133 1.00 0.00 O ATOM 0 H ASP A 18 7.733 -3.359 0.551 1.00 0.00 H new ATOM 0 HA ASP A 18 7.599 -4.608 -2.111 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.075 -5.941 0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.537 -6.827 -0.816 1.00 0.00 H new ATOM 226 N TYR A 19 5.313 -3.702 -0.232 1.00 0.00 N ATOM 227 CA TYR A 19 3.904 -3.669 0.172 1.00 0.00 C ATOM 228 C TYR A 19 2.923 -3.524 -1.006 1.00 0.00 C ATOM 229 O TYR A 19 3.146 -2.745 -1.941 1.00 0.00 O ATOM 230 CB TYR A 19 3.729 -2.540 1.192 1.00 0.00 C ATOM 231 CG TYR A 19 2.305 -2.306 1.661 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.805 -3.006 2.777 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.483 -1.376 0.994 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.494 -2.768 3.234 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.176 -1.132 1.451 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.324 -1.825 2.573 1.00 0.00 C ATOM 237 OH TYR A 19 -1.588 -1.577 3.014 1.00 0.00 O ATOM 0 H TYR A 19 5.815 -2.845 0.001 1.00 0.00 H new ATOM 0 HA TYR A 19 3.654 -4.632 0.618 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.349 -2.758 2.061 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.107 -1.616 0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.429 -3.727 3.284 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.858 -0.849 0.129 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.114 -3.306 4.090 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.447 -0.412 0.941 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.919 -0.749 2.609 1.00 0.00 H new ATOM 247 N SER A 20 1.794 -4.235 -0.919 1.00 0.00 N ATOM 248 CA SER A 20 0.646 -4.123 -1.826 1.00 0.00 C ATOM 249 C SER A 20 -0.696 -4.329 -1.106 1.00 0.00 C ATOM 250 O SER A 20 -0.771 -4.990 -0.064 1.00 0.00 O ATOM 251 CB SER A 20 0.782 -5.100 -3.004 1.00 0.00 C ATOM 252 OG SER A 20 0.788 -6.450 -2.568 1.00 0.00 O ATOM 0 H SER A 20 1.649 -4.931 -0.187 1.00 0.00 H new ATOM 0 HA SER A 20 0.649 -3.103 -2.211 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.042 -4.946 -3.701 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.703 -4.889 -3.547 1.00 0.00 H new ATOM 0 HG SER A 20 0.874 -7.044 -3.343 1.00 0.00 H new ATOM 258 N THR A 21 -1.766 -3.743 -1.650 1.00 0.00 N ATOM 259 CA THR A 21 -3.135 -3.788 -1.097 1.00 0.00 C ATOM 260 C THR A 21 -4.183 -3.456 -2.168 1.00 0.00 C ATOM 261 O THR A 21 -3.894 -2.658 -3.060 1.00 0.00 O ATOM 262 CB THR A 21 -3.268 -2.807 0.085 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.587 -2.793 0.584 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.929 -1.360 -0.262 1.00 0.00 C ATOM 0 H THR A 21 -1.708 -3.206 -2.515 1.00 0.00 H new ATOM 0 HA THR A 21 -3.316 -4.804 -0.746 1.00 0.00 H new ATOM 0 HB THR A 21 -2.550 -3.175 0.818 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.572 -2.589 1.542 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.048 -0.736 0.624 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.898 -1.302 -0.611 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.599 -1.008 -1.047 1.00 0.00 H new ATOM 272 N PRO A 22 -5.409 -4.012 -2.124 1.00 0.00 N ATOM 273 CA PRO A 22 -6.484 -3.616 -3.037 1.00 0.00 C ATOM 274 C PRO A 22 -7.125 -2.256 -2.674 1.00 0.00 C ATOM 275 O PRO A 22 -7.947 -1.752 -3.441 1.00 0.00 O ATOM 276 CB PRO A 22 -7.491 -4.768 -2.964 1.00 0.00 C ATOM 277 CG PRO A 22 -7.349 -5.263 -1.526 1.00 0.00 C ATOM 278 CD PRO A 22 -5.857 -5.086 -1.244 1.00 0.00 C ATOM 0 HA PRO A 22 -6.107 -3.456 -4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.506 -4.430 -3.176 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.259 -5.552 -3.685 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.961 -4.681 -0.837 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.658 -6.304 -1.426 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.685 -4.832 -0.198 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.310 -6.008 -1.442 1.00 0.00 H new ATOM 286 N ASP A 23 -6.785 -1.657 -1.524 1.00 0.00 N ATOM 287 CA ASP A 23 -7.437 -0.455 -0.984 1.00 0.00 C ATOM 288 C ASP A 23 -6.552 0.808 -1.076 1.00 0.00 C ATOM 289 O ASP A 23 -5.483 0.883 -0.461 1.00 0.00 O ATOM 290 CB ASP A 23 -7.832 -0.729 0.476 1.00 0.00 C ATOM 291 CG ASP A 23 -8.860 0.262 1.037 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.904 1.424 0.574 1.00 0.00 O ATOM 293 OD2 ASP A 23 -9.592 -0.126 1.978 1.00 0.00 O ATOM 0 H ASP A 23 -6.032 -2.003 -0.930 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.318 -0.248 -1.591 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.237 -1.738 0.550 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.936 -0.699 1.096 1.00 0.00 H new ATOM 298 N LYS A 24 -7.028 1.851 -1.771 1.00 0.00 N ATOM 299 CA LYS A 24 -6.333 3.149 -1.877 1.00 0.00 C ATOM 300 C LYS A 24 -6.196 3.894 -0.542 1.00 0.00 C ATOM 301 O LYS A 24 -5.272 4.694 -0.379 1.00 0.00 O ATOM 302 CB LYS A 24 -7.007 4.024 -2.950 1.00 0.00 C ATOM 303 CG LYS A 24 -8.415 4.519 -2.572 1.00 0.00 C ATOM 304 CD LYS A 24 -9.010 5.364 -3.706 1.00 0.00 C ATOM 305 CE LYS A 24 -10.392 5.895 -3.310 1.00 0.00 C ATOM 306 NZ LYS A 24 -10.991 6.723 -4.391 1.00 0.00 N ATOM 0 H LYS A 24 -7.911 1.821 -2.280 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.310 2.931 -2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.372 4.888 -3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.072 3.455 -3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.063 3.667 -2.367 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.366 5.110 -1.657 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.345 6.197 -3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.090 4.763 -4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.053 5.058 -3.083 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.307 6.489 -2.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.925 7.065 -4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.372 7.535 -4.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.095 6.148 -5.251 1.00 0.00 H new ATOM 320 N TYR A 25 -7.070 3.632 0.431 1.00 0.00 N ATOM 321 CA TYR A 25 -7.000 4.235 1.768 1.00 0.00 C ATOM 322 C TYR A 25 -6.058 3.469 2.709 1.00 0.00 C ATOM 323 O TYR A 25 -5.454 4.078 3.593 1.00 0.00 O ATOM 324 CB TYR A 25 -8.409 4.360 2.363 1.00 0.00 C ATOM 325 CG TYR A 25 -9.373 5.212 1.553 1.00 0.00 C ATOM 326 CD1 TYR A 25 -9.310 6.616 1.634 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.348 4.603 0.737 1.00 0.00 C ATOM 328 CE1 TYR A 25 -10.216 7.411 0.905 1.00 0.00 C ATOM 329 CE2 TYR A 25 -11.268 5.391 0.019 1.00 0.00 C ATOM 330 CZ TYR A 25 -11.206 6.800 0.104 1.00 0.00 C ATOM 331 OH TYR A 25 -12.090 7.572 -0.586 1.00 0.00 O ATOM 0 H TYR A 25 -7.854 2.990 0.315 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.575 5.233 1.660 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.832 3.361 2.470 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.328 4.782 3.365 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.564 7.086 2.258 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.390 3.526 0.662 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.154 8.488 0.959 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.020 4.919 -0.596 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.704 6.997 -1.088 1.00 0.00 H new ATOM 341 N LYS A 26 -5.852 2.162 2.488 1.00 0.00 N ATOM 342 CA LYS A 26 -4.805 1.390 3.183 1.00 0.00 C ATOM 343 C LYS A 26 -3.422 1.748 2.632 1.00 0.00 C ATOM 344 O LYS A 26 -2.492 1.968 3.408 1.00 0.00 O ATOM 345 CB LYS A 26 -5.073 -0.123 3.099 1.00 0.00 C ATOM 346 CG LYS A 26 -6.403 -0.526 3.763 1.00 0.00 C ATOM 347 CD LYS A 26 -6.602 -2.049 3.779 1.00 0.00 C ATOM 348 CE LYS A 26 -7.899 -2.443 4.503 1.00 0.00 C ATOM 349 NZ LYS A 26 -9.106 -2.298 3.647 1.00 0.00 N ATOM 0 H LYS A 26 -6.401 1.611 1.828 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.828 1.659 4.239 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.086 -0.428 2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.254 -0.660 3.578 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.427 -0.147 4.785 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.230 -0.058 3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.628 -2.424 2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.752 -2.522 4.271 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.821 -3.476 4.841 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.015 -1.825 5.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.957 -2.293 4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.050 -1.405 3.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.156 -3.094 2.980 1.00 0.00 H new ATOM 363 N LEU A 27 -3.303 1.920 1.309 1.00 0.00 N ATOM 364 CA LEU A 27 -2.054 2.339 0.667 1.00 0.00 C ATOM 365 C LEU A 27 -1.631 3.750 1.081 1.00 0.00 C ATOM 366 O LEU A 27 -0.491 3.922 1.496 1.00 0.00 O ATOM 367 CB LEU A 27 -2.172 2.223 -0.859 1.00 0.00 C ATOM 368 CG LEU A 27 -0.877 2.586 -1.619 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.327 1.737 -1.203 1.00 0.00 C ATOM 370 CD2 LEU A 27 -1.086 2.376 -3.114 1.00 0.00 C ATOM 0 H LEU A 27 -4.071 1.772 0.655 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.269 1.665 1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.457 1.202 -1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.977 2.874 -1.201 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.665 3.627 -1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.203 2.043 -1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.521 1.877 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.116 0.686 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.172 2.633 -3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.336 1.332 -3.303 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.900 3.013 -3.461 1.00 0.00 H new ATOM 382 N GLN A 28 -2.518 4.751 1.032 1.00 0.00 N ATOM 383 CA GLN A 28 -2.152 6.133 1.399 1.00 0.00 C ATOM 384 C GLN A 28 -1.685 6.249 2.850 1.00 0.00 C ATOM 385 O GLN A 28 -0.786 7.029 3.162 1.00 0.00 O ATOM 386 CB GLN A 28 -3.316 7.088 1.112 1.00 0.00 C ATOM 387 CG GLN A 28 -4.430 7.203 2.161 1.00 0.00 C ATOM 388 CD GLN A 28 -5.617 8.004 1.625 1.00 0.00 C ATOM 389 OE1 GLN A 28 -5.997 9.039 2.157 1.00 0.00 O ATOM 390 NE2 GLN A 28 -6.250 7.561 0.557 1.00 0.00 N ATOM 0 H GLN A 28 -3.490 4.636 0.744 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.303 6.420 0.778 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.900 8.083 0.956 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.774 6.783 0.171 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.763 6.207 2.452 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.040 7.684 3.058 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.944 6.700 0.103 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -7.046 8.079 0.184 1.00 0.00 H new ATOM 399 N ALA A 29 -2.261 5.422 3.724 1.00 0.00 N ATOM 400 CA ALA A 29 -1.853 5.341 5.113 1.00 0.00 C ATOM 401 C ALA A 29 -0.500 4.610 5.288 1.00 0.00 C ATOM 402 O ALA A 29 0.262 4.933 6.199 1.00 0.00 O ATOM 403 CB ALA A 29 -2.990 4.688 5.901 1.00 0.00 C ATOM 0 H ALA A 29 -3.025 4.791 3.480 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.674 6.342 5.505 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.709 4.614 6.952 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.892 5.293 5.808 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.181 3.690 5.506 1.00 0.00 H new ATOM 409 N HIS A 30 -0.160 3.681 4.384 1.00 0.00 N ATOM 410 CA HIS A 30 1.157 3.036 4.311 1.00 0.00 C ATOM 411 C HIS A 30 2.232 3.941 3.679 1.00 0.00 C ATOM 412 O HIS A 30 3.383 3.878 4.100 1.00 0.00 O ATOM 413 CB HIS A 30 1.018 1.703 3.561 1.00 0.00 C ATOM 414 CG HIS A 30 2.345 1.033 3.326 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.014 0.205 4.194 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.162 1.242 2.249 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.211 -0.081 3.662 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.369 0.550 2.474 1.00 0.00 N ATOM 0 H HIS A 30 -0.807 3.350 3.668 1.00 0.00 H new ATOM 0 HA HIS A 30 1.504 2.846 5.327 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.373 1.034 4.131 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.528 1.878 2.603 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.661 -0.134 5.089 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.924 1.834 1.378 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.948 -0.726 4.118 1.00 0.00 H new ATOM 426 N LEU A 31 1.914 4.836 2.736 1.00 0.00 N ATOM 427 CA LEU A 31 2.906 5.783 2.182 1.00 0.00 C ATOM 428 C LEU A 31 3.592 6.620 3.285 1.00 0.00 C ATOM 429 O LEU A 31 4.776 6.947 3.178 1.00 0.00 O ATOM 430 CB LEU A 31 2.248 6.735 1.168 1.00 0.00 C ATOM 431 CG LEU A 31 1.629 6.107 -0.092 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.114 7.209 -1.019 1.00 0.00 C ATOM 433 CD2 LEU A 31 2.613 5.243 -0.874 1.00 0.00 C ATOM 0 H LEU A 31 0.980 4.929 2.337 1.00 0.00 H new ATOM 0 HA LEU A 31 3.665 5.180 1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.467 7.291 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.998 7.459 0.850 1.00 0.00 H new ATOM 0 HG LEU A 31 0.817 5.465 0.250 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.676 6.760 -1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.357 7.797 -0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.941 7.857 -1.308 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.116 4.829 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.460 5.852 -1.190 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.967 4.430 -0.240 1.00 0.00 H new ATOM 445 N LYS A 32 2.868 6.907 4.377 1.00 0.00 N ATOM 446 CA LYS A 32 3.353 7.653 5.550 1.00 0.00 C ATOM 447 C LYS A 32 4.448 6.925 6.340 1.00 0.00 C ATOM 448 O LYS A 32 5.257 7.597 6.979 1.00 0.00 O ATOM 449 CB LYS A 32 2.169 7.991 6.474 1.00 0.00 C ATOM 450 CG LYS A 32 1.115 8.880 5.794 1.00 0.00 C ATOM 451 CD LYS A 32 -0.072 9.146 6.732 1.00 0.00 C ATOM 452 CE LYS A 32 -1.194 9.937 6.043 1.00 0.00 C ATOM 453 NZ LYS A 32 -0.807 11.345 5.760 1.00 0.00 N ATOM 0 H LYS A 32 1.895 6.616 4.472 1.00 0.00 H new ATOM 0 HA LYS A 32 3.813 8.565 5.169 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.698 7.066 6.805 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.542 8.496 7.365 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.568 9.826 5.499 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.761 8.398 4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.468 8.196 7.091 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.275 9.698 7.606 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.462 9.443 5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.082 9.928 6.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.598 11.836 5.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.576 11.828 6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.024 11.358 5.135 1.00 0.00 H new ATOM 467 N VAL A 33 4.541 5.586 6.282 1.00 0.00 N ATOM 468 CA VAL A 33 5.547 4.818 7.051 1.00 0.00 C ATOM 469 C VAL A 33 6.982 5.154 6.628 1.00 0.00 C ATOM 470 O VAL A 33 7.909 5.071 7.433 1.00 0.00 O ATOM 471 CB VAL A 33 5.317 3.289 6.994 1.00 0.00 C ATOM 472 CG1 VAL A 33 3.870 2.885 7.272 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.848 2.576 5.746 1.00 0.00 C ATOM 0 H VAL A 33 3.929 5.006 5.708 1.00 0.00 H new ATOM 0 HA VAL A 33 5.413 5.130 8.087 1.00 0.00 H new ATOM 0 HB VAL A 33 5.940 2.933 7.815 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.778 1.800 7.216 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.583 3.223 8.268 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.215 3.343 6.530 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.631 1.510 5.816 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.366 2.987 4.859 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.926 2.722 5.674 1.00 0.00 H new ATOM 483 N HIS A 34 7.154 5.586 5.375 1.00 0.00 N ATOM 484 CA HIS A 34 8.438 5.909 4.753 1.00 0.00 C ATOM 485 C HIS A 34 8.953 7.326 5.083 1.00 0.00 C ATOM 486 O HIS A 34 10.038 7.710 4.641 1.00 0.00 O ATOM 487 CB HIS A 34 8.317 5.631 3.247 1.00 0.00 C ATOM 488 CG HIS A 34 7.967 4.188 2.964 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.781 3.109 3.215 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.754 3.694 2.558 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.089 1.990 2.974 1.00 0.00 C ATOM 492 NE2 HIS A 34 6.849 2.283 2.516 1.00 0.00 N ATOM 0 H HIS A 34 6.367 5.726 4.741 1.00 0.00 H new ATOM 0 HA HIS A 34 9.211 5.268 5.177 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.553 6.280 2.819 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.258 5.879 2.756 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.880 4.279 2.313 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.468 0.990 3.124 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.134 1.625 2.206 1.00 0.00 H new