USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 -159:sc= 2.03 USER MOD Set 1.2: A 15 CYS SG : rot 144:sc= 1.42 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.801 K(o=4.6,f=-1.4) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.352 K(o=4.6,f=-1.3) USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= -0.0201 USER MOD Set 2.2: A 19 SER OG : rot -132:sc= 0.717 USER MOD Set 2.3: A 24 ASN : amide:sc= 0.101 K(o=0.8,f=-0.28) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.738 K(o=0.74,f=-6.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.309 4.205 1.955 1.00 0.00 N ATOM 105 CA TYR A 10 -3.854 4.068 1.935 1.00 0.00 C ATOM 106 C TYR A 10 -3.402 3.327 0.669 1.00 0.00 C ATOM 107 O TYR A 10 -3.380 2.097 0.622 1.00 0.00 O ATOM 108 CB TYR A 10 -3.367 3.405 3.229 1.00 0.00 C ATOM 109 CG TYR A 10 -3.795 4.137 4.484 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.124 5.309 4.881 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.906 3.681 5.218 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.563 6.026 6.012 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.336 4.382 6.357 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.667 5.558 6.760 1.00 0.00 C ATOM 115 OH TYR A 10 -5.101 6.240 7.855 1.00 0.00 O ATOM 0 HA TYR A 10 -3.393 5.055 1.896 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.744 2.383 3.268 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.279 3.343 3.208 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.271 5.659 4.318 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.429 2.790 4.905 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.056 6.933 6.307 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.180 4.020 6.925 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.870 5.775 8.246 1.00 0.00 H new ATOM 125 N LYS A 11 -3.064 4.094 -0.371 1.00 0.00 N ATOM 126 CA LYS A 11 -2.759 3.615 -1.731 1.00 0.00 C ATOM 127 C LYS A 11 -1.290 3.815 -2.108 1.00 0.00 C ATOM 128 O LYS A 11 -0.686 4.832 -1.758 1.00 0.00 O ATOM 129 CB LYS A 11 -3.714 4.295 -2.730 1.00 0.00 C ATOM 130 CG LYS A 11 -5.098 3.629 -2.676 1.00 0.00 C ATOM 131 CD LYS A 11 -6.218 4.395 -3.394 1.00 0.00 C ATOM 132 CE LYS A 11 -6.605 5.667 -2.631 1.00 0.00 C ATOM 133 NZ LYS A 11 -7.883 6.238 -3.131 1.00 0.00 N ATOM 0 H LYS A 11 -2.991 5.108 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.919 2.537 -1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.803 5.356 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.307 4.225 -3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.022 2.633 -3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.380 3.498 -1.631 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.893 4.658 -4.401 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.092 3.752 -3.498 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.698 5.441 -1.569 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.811 6.407 -2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.114 7.097 -2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.786 6.477 -4.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.645 5.540 -3.013 1.00 0.00 H new ATOM 147 N CYS A 12 -0.729 2.849 -2.838 1.00 0.00 N ATOM 148 CA CYS A 12 0.652 2.884 -3.317 1.00 0.00 C ATOM 149 C CYS A 12 0.843 3.958 -4.418 1.00 0.00 C ATOM 150 O CYS A 12 -0.006 4.083 -5.309 1.00 0.00 O ATOM 151 CB CYS A 12 1.038 1.472 -3.777 1.00 0.00 C ATOM 152 SG CYS A 12 2.746 1.437 -4.394 1.00 0.00 S ATOM 0 H CYS A 12 -1.231 2.006 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 12 1.324 3.180 -2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.932 0.773 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.357 1.141 -4.561 1.00 0.00 H new ATOM 0 HG CYS A 12 2.911 0.396 -5.156 1.00 0.00 H new ATOM 157 N PRO A 13 1.951 4.727 -4.395 1.00 0.00 N ATOM 158 CA PRO A 13 2.301 5.682 -5.446 1.00 0.00 C ATOM 159 C PRO A 13 2.812 5.009 -6.735 1.00 0.00 C ATOM 160 O PRO A 13 2.956 5.695 -7.751 1.00 0.00 O ATOM 161 CB PRO A 13 3.361 6.590 -4.808 1.00 0.00 C ATOM 162 CG PRO A 13 4.061 5.675 -3.806 1.00 0.00 C ATOM 163 CD PRO A 13 2.932 4.771 -3.323 1.00 0.00 C ATOM 0 HA PRO A 13 1.425 6.239 -5.779 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.057 6.977 -5.552 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.908 7.451 -4.316 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.864 5.104 -4.273 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.506 6.239 -2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.305 3.772 -3.097 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.488 5.160 -2.407 1.00 0.00 H new ATOM 171 N GLN A 14 3.088 3.696 -6.721 1.00 0.00 N ATOM 172 CA GLN A 14 3.621 2.943 -7.871 1.00 0.00 C ATOM 173 C GLN A 14 2.719 1.786 -8.350 1.00 0.00 C ATOM 174 O GLN A 14 2.771 1.443 -9.535 1.00 0.00 O ATOM 175 CB GLN A 14 5.039 2.432 -7.551 1.00 0.00 C ATOM 176 CG GLN A 14 6.044 3.570 -7.292 1.00 0.00 C ATOM 177 CD GLN A 14 7.497 3.101 -7.163 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.881 1.991 -7.512 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.381 3.946 -6.674 1.00 0.00 N ATOM 0 H GLN A 14 2.945 3.115 -5.895 1.00 0.00 H new ATOM 0 HA GLN A 14 3.653 3.645 -8.704 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.997 1.785 -6.675 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.395 1.822 -8.381 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.977 4.292 -8.106 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.759 4.092 -6.378 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.087 4.876 -6.376 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.360 3.670 -6.593 1.00 0.00 H new ATOM 188 N CYS A 15 1.881 1.213 -7.475 1.00 0.00 N ATOM 189 CA CYS A 15 1.018 0.054 -7.776 1.00 0.00 C ATOM 190 C CYS A 15 -0.490 0.382 -7.703 1.00 0.00 C ATOM 191 O CYS A 15 -0.906 1.452 -7.255 1.00 0.00 O ATOM 192 CB CYS A 15 1.323 -1.108 -6.803 1.00 0.00 C ATOM 193 SG CYS A 15 3.097 -1.399 -6.516 1.00 0.00 S ATOM 0 H CYS A 15 1.779 1.547 -6.517 1.00 0.00 H new ATOM 0 HA CYS A 15 1.244 -0.233 -8.803 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.841 -0.902 -5.847 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.876 -2.021 -7.195 1.00 0.00 H new ATOM 0 HG CYS A 15 3.283 -1.761 -5.282 1.00 0.00 H new ATOM 198 N SER A 16 -1.317 -0.611 -8.059 1.00 0.00 N ATOM 199 CA SER A 16 -2.773 -0.621 -7.802 1.00 0.00 C ATOM 200 C SER A 16 -3.105 -1.106 -6.371 1.00 0.00 C ATOM 201 O SER A 16 -4.265 -1.357 -6.041 1.00 0.00 O ATOM 202 CB SER A 16 -3.503 -1.468 -8.853 1.00 0.00 C ATOM 203 OG SER A 16 -3.315 -0.935 -10.157 1.00 0.00 O ATOM 0 H SER A 16 -0.991 -1.448 -8.543 1.00 0.00 H new ATOM 0 HA SER A 16 -3.126 0.407 -7.881 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.135 -2.493 -8.819 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.567 -1.504 -8.621 1.00 0.00 H new ATOM 0 HG SER A 16 -3.788 -1.493 -10.810 1.00 0.00 H new ATOM 209 N TYR A 17 -2.084 -1.270 -5.518 1.00 0.00 N ATOM 210 CA TYR A 17 -2.192 -1.676 -4.115 1.00 0.00 C ATOM 211 C TYR A 17 -2.951 -0.639 -3.274 1.00 0.00 C ATOM 212 O TYR A 17 -2.656 0.559 -3.344 1.00 0.00 O ATOM 213 CB TYR A 17 -0.784 -1.919 -3.549 1.00 0.00 C ATOM 214 CG TYR A 17 -0.748 -2.233 -2.065 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.691 -1.186 -1.121 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.792 -3.571 -1.630 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.697 -1.477 0.254 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.771 -3.865 -0.253 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.725 -2.815 0.689 1.00 0.00 C ATOM 220 OH TYR A 17 -0.707 -3.082 2.018 1.00 0.00 O ATOM 0 H TYR A 17 -1.117 -1.115 -5.803 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.769 -2.600 -4.066 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.325 -2.744 -4.093 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.174 -1.035 -3.735 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.643 -0.160 -1.455 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.842 -4.372 -2.352 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.680 -0.674 0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.790 -4.892 0.082 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.732 -4.052 2.157 1.00 0.00 H new ATOM 230 N ALA A 18 -3.893 -1.107 -2.451 1.00 0.00 N ATOM 231 CA ALA A 18 -4.635 -0.281 -1.501 1.00 0.00 C ATOM 232 C ALA A 18 -4.919 -1.015 -0.176 1.00 0.00 C ATOM 233 O ALA A 18 -5.188 -2.219 -0.167 1.00 0.00 O ATOM 234 CB ALA A 18 -5.930 0.200 -2.167 1.00 0.00 C ATOM 0 H ALA A 18 -4.165 -2.090 -2.428 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.020 0.579 -1.236 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.492 0.818 -1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.687 0.786 -3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.533 -0.661 -2.455 1.00 0.00 H new ATOM 240 N SER A 19 -4.914 -0.273 0.933 1.00 0.00 N ATOM 241 CA SER A 19 -5.143 -0.768 2.297 1.00 0.00 C ATOM 242 C SER A 19 -6.049 0.167 3.112 1.00 0.00 C ATOM 243 O SER A 19 -6.091 1.377 2.884 1.00 0.00 O ATOM 244 CB SER A 19 -3.793 -0.939 3.000 1.00 0.00 C ATOM 245 OG SER A 19 -3.990 -1.438 4.312 1.00 0.00 O ATOM 0 H SER A 19 -4.743 0.732 0.907 1.00 0.00 H new ATOM 0 HA SER A 19 -5.657 -1.727 2.227 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.162 -1.623 2.433 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.271 0.017 3.040 1.00 0.00 H new ATOM 0 HG SER A 19 -3.465 -0.907 4.946 1.00 0.00 H new ATOM 251 N ALA A 20 -6.754 -0.398 4.095 1.00 0.00 N ATOM 252 CA ALA A 20 -7.504 0.336 5.121 1.00 0.00 C ATOM 253 C ALA A 20 -6.636 0.719 6.349 1.00 0.00 C ATOM 254 O ALA A 20 -7.119 1.389 7.264 1.00 0.00 O ATOM 255 CB ALA A 20 -8.727 -0.506 5.503 1.00 0.00 C ATOM 0 H ALA A 20 -6.822 -1.410 4.204 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.829 1.293 4.714 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.304 0.016 6.266 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.349 -0.665 4.622 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.398 -1.469 5.893 1.00 0.00 H new ATOM 261 N ILE A 21 -5.362 0.300 6.370 1.00 0.00 N ATOM 262 CA ILE A 21 -4.387 0.503 7.457 1.00 0.00 C ATOM 263 C ILE A 21 -3.075 1.076 6.890 1.00 0.00 C ATOM 264 O ILE A 21 -2.501 0.509 5.954 1.00 0.00 O ATOM 265 CB ILE A 21 -4.125 -0.828 8.212 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.433 -1.494 8.706 1.00 0.00 C ATOM 267 CG2 ILE A 21 -3.165 -0.594 9.398 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.220 -2.867 9.359 1.00 0.00 C ATOM 0 H ILE A 21 -4.961 -0.218 5.588 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.800 1.218 8.168 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.662 -1.513 7.501 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.918 -0.832 9.423 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.114 -1.605 7.863 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.991 -1.537 9.917 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.217 -0.204 9.027 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.608 0.124 10.088 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.181 -3.270 9.679 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.763 -3.546 8.639 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.564 -2.761 10.223 1.00 0.00 H new ATOM 280 N LYS A 22 -2.561 2.155 7.495 1.00 0.00 N ATOM 281 CA LYS A 22 -1.332 2.857 7.068 1.00 0.00 C ATOM 282 C LYS A 22 -0.066 2.001 7.184 1.00 0.00 C ATOM 283 O LYS A 22 0.783 2.027 6.297 1.00 0.00 O ATOM 284 CB LYS A 22 -1.196 4.154 7.890 1.00 0.00 C ATOM 285 CG LYS A 22 -0.138 5.106 7.309 1.00 0.00 C ATOM 286 CD LYS A 22 -0.084 6.418 8.104 1.00 0.00 C ATOM 287 CE LYS A 22 0.967 7.359 7.501 1.00 0.00 C ATOM 288 NZ LYS A 22 1.049 8.641 8.249 1.00 0.00 N ATOM 0 H LYS A 22 -2.995 2.578 8.315 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.430 3.084 6.006 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.159 4.663 7.924 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.931 3.904 8.917 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.840 4.624 7.328 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.368 5.318 6.265 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.062 6.899 8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.158 6.211 9.146 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.941 6.870 7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.720 7.561 6.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.769 9.252 7.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.126 9.119 8.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.309 8.450 9.238 1.00 0.00 H new ATOM 302 N ALA A 23 0.054 1.209 8.250 1.00 0.00 N ATOM 303 CA ALA A 23 1.214 0.346 8.496 1.00 0.00 C ATOM 304 C ALA A 23 1.376 -0.774 7.446 1.00 0.00 C ATOM 305 O ALA A 23 2.497 -1.161 7.115 1.00 0.00 O ATOM 306 CB ALA A 23 1.081 -0.235 9.904 1.00 0.00 C ATOM 0 H ALA A 23 -0.659 1.147 8.977 1.00 0.00 H new ATOM 0 HA ALA A 23 2.117 0.950 8.411 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.933 -0.882 10.113 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.055 0.576 10.631 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.160 -0.814 9.973 1.00 0.00 H new ATOM 312 N ASN A 24 0.270 -1.254 6.871 1.00 0.00 N ATOM 313 CA ASN A 24 0.285 -2.230 5.780 1.00 0.00 C ATOM 314 C ASN A 24 0.920 -1.621 4.507 1.00 0.00 C ATOM 315 O ASN A 24 1.806 -2.223 3.897 1.00 0.00 O ATOM 316 CB ASN A 24 -1.172 -2.664 5.559 1.00 0.00 C ATOM 317 CG ASN A 24 -1.365 -3.999 4.861 1.00 0.00 C ATOM 318 OD1 ASN A 24 -0.485 -4.846 4.776 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.563 -4.239 4.375 1.00 0.00 N ATOM 0 H ASN A 24 -0.669 -0.973 7.153 1.00 0.00 H new ATOM 0 HA ASN A 24 0.897 -3.098 6.027 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.670 -2.707 6.528 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.676 -1.894 4.975 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.761 -5.133 3.926 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.294 -3.531 4.447 1.00 0.00 H new ATOM 326 N LEU A 25 0.555 -0.371 4.179 1.00 0.00 N ATOM 327 CA LEU A 25 1.176 0.405 3.101 1.00 0.00 C ATOM 328 C LEU A 25 2.647 0.728 3.410 1.00 0.00 C ATOM 329 O LEU A 25 3.486 0.635 2.519 1.00 0.00 O ATOM 330 CB LEU A 25 0.354 1.686 2.850 1.00 0.00 C ATOM 331 CG LEU A 25 0.969 2.605 1.776 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.009 1.925 0.408 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.179 3.903 1.648 1.00 0.00 C ATOM 0 H LEU A 25 -0.189 0.132 4.663 1.00 0.00 H new ATOM 0 HA LEU A 25 1.176 -0.196 2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.655 1.408 2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.264 2.240 3.784 1.00 0.00 H new ATOM 0 HG LEU A 25 1.987 2.822 2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.449 2.604 -0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.611 1.018 0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.004 1.667 0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.635 4.532 0.884 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.849 3.677 1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.186 4.429 2.603 1.00 0.00 H new ATOM 345 N ASN A 26 2.985 1.058 4.658 1.00 0.00 N ATOM 346 CA ASN A 26 4.368 1.291 5.091 1.00 0.00 C ATOM 347 C ASN A 26 5.255 0.068 4.780 1.00 0.00 C ATOM 348 O ASN A 26 6.279 0.213 4.114 1.00 0.00 O ATOM 349 CB ASN A 26 4.333 1.690 6.579 1.00 0.00 C ATOM 350 CG ASN A 26 5.673 2.051 7.202 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.702 1.434 6.972 1.00 0.00 O ATOM 352 ND2 ASN A 26 5.691 3.015 8.093 1.00 0.00 N ATOM 0 H ASN A 26 2.301 1.173 5.406 1.00 0.00 H new ATOM 0 HA ASN A 26 4.828 2.109 4.537 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.661 2.541 6.691 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.901 0.866 7.146 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.557 3.240 8.583 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.839 3.539 8.295 1.00 0.00 H new ATOM 359 N VAL A 27 4.820 -1.149 5.135 1.00 0.00 N ATOM 360 CA VAL A 27 5.525 -2.398 4.780 1.00 0.00 C ATOM 361 C VAL A 27 5.604 -2.604 3.263 1.00 0.00 C ATOM 362 O VAL A 27 6.657 -2.995 2.756 1.00 0.00 O ATOM 363 CB VAL A 27 4.872 -3.611 5.469 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.452 -4.955 5.006 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.080 -3.531 6.986 1.00 0.00 C ATOM 0 H VAL A 27 3.969 -1.300 5.677 1.00 0.00 H new ATOM 0 HA VAL A 27 6.548 -2.306 5.144 1.00 0.00 H new ATOM 0 HB VAL A 27 3.817 -3.571 5.198 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.949 -5.768 5.529 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.301 -5.066 3.932 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.519 -4.986 5.227 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.614 -4.393 7.463 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.147 -3.526 7.207 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.626 -2.616 7.368 1.00 0.00 H new ATOM 375 N HIS A 28 4.539 -2.296 2.518 1.00 0.00 N ATOM 376 CA HIS A 28 4.544 -2.386 1.054 1.00 0.00 C ATOM 377 C HIS A 28 5.565 -1.424 0.409 1.00 0.00 C ATOM 378 O HIS A 28 6.273 -1.794 -0.529 1.00 0.00 O ATOM 379 CB HIS A 28 3.119 -2.137 0.534 1.00 0.00 C ATOM 380 CG HIS A 28 3.012 -2.192 -0.969 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.813 -3.315 -1.735 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.136 -1.135 -1.828 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.826 -2.955 -3.027 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.051 -1.624 -3.148 1.00 0.00 N ATOM 0 H HIS A 28 3.652 -1.979 2.910 1.00 0.00 H new ATOM 0 HA HIS A 28 4.863 -3.388 0.767 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.448 -2.879 0.966 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.780 -1.161 0.880 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.678 -4.262 -1.381 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.275 -0.102 -1.544 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.678 -3.632 -3.856 1.00 0.00 H new ATOM 392 N LEU A 29 5.695 -0.200 0.930 1.00 0.00 N ATOM 393 CA LEU A 29 6.643 0.813 0.441 1.00 0.00 C ATOM 394 C LEU A 29 8.095 0.506 0.769 1.00 0.00 C ATOM 395 O LEU A 29 8.969 0.942 0.023 1.00 0.00 O ATOM 396 CB LEU A 29 6.345 2.172 1.058 1.00 0.00 C ATOM 397 CG LEU A 29 5.041 2.786 0.562 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.669 3.821 1.614 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.155 3.463 -0.804 1.00 0.00 C ATOM 0 H LEU A 29 5.135 0.123 1.719 1.00 0.00 H new ATOM 0 HA LEU A 29 6.512 0.810 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.301 2.069 2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.167 2.853 0.835 1.00 0.00 H new ATOM 0 HG LEU A 29 4.295 2.003 0.428 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.737 4.310 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.541 3.330 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.462 4.565 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.187 3.875 -1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.890 4.266 -0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.470 2.731 -1.548 1.00 0.00 H new ATOM 411 N ARG A 30 8.376 -0.253 1.833 1.00 0.00 N ATOM 412 CA ARG A 30 9.760 -0.640 2.157 1.00 0.00 C ATOM 413 C ARG A 30 10.426 -1.408 1.001 1.00 0.00 C ATOM 414 O ARG A 30 11.646 -1.365 0.838 1.00 0.00 O ATOM 415 CB ARG A 30 9.817 -1.483 3.444 1.00 0.00 C ATOM 416 CG ARG A 30 9.505 -0.666 4.704 1.00 0.00 C ATOM 417 CD ARG A 30 9.244 -1.580 5.908 1.00 0.00 C ATOM 418 NE ARG A 30 8.499 -0.864 6.958 1.00 0.00 N ATOM 419 CZ ARG A 30 8.282 -1.258 8.197 1.00 0.00 C ATOM 420 NH1 ARG A 30 8.751 -2.376 8.675 1.00 0.00 N ATOM 421 NH2 ARG A 30 7.565 -0.508 8.981 1.00 0.00 N ATOM 0 H ARG A 30 7.674 -0.610 2.481 1.00 0.00 H new ATOM 0 HA ARG A 30 10.314 0.285 2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.107 -2.306 3.365 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.809 -1.925 3.540 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.339 0.000 4.924 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.633 -0.037 4.526 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.680 -2.456 5.589 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.192 -1.940 6.309 1.00 0.00 H new ATOM 0 HE ARG A 30 8.106 0.040 6.696 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.313 -2.988 8.083 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.557 -2.639 9.641 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.180 0.371 8.634 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.388 -0.798 9.943 1.00 0.00 H new ATOM 435 N LYS A 31 9.610 -2.065 0.162 1.00 0.00 N ATOM 436 CA LYS A 31 10.017 -2.759 -1.071 1.00 0.00 C ATOM 437 C LYS A 31 10.286 -1.787 -2.229 1.00 0.00 C ATOM 438 O LYS A 31 11.114 -2.090 -3.089 1.00 0.00 O ATOM 439 CB LYS A 31 8.944 -3.797 -1.457 1.00 0.00 C ATOM 440 CG LYS A 31 8.679 -4.827 -0.345 1.00 0.00 C ATOM 441 CD LYS A 31 7.579 -5.819 -0.746 1.00 0.00 C ATOM 442 CE LYS A 31 7.386 -6.857 0.366 1.00 0.00 C ATOM 443 NZ LYS A 31 6.363 -7.872 -0.001 1.00 0.00 N ATOM 0 H LYS A 31 8.606 -2.130 0.331 1.00 0.00 H new ATOM 0 HA LYS A 31 10.960 -3.269 -0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.015 -3.280 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.259 -4.319 -2.361 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.598 -5.371 -0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.388 -4.310 0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.645 -5.287 -0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.847 -6.316 -1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.335 -7.354 0.569 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.086 -6.354 1.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.260 -8.557 0.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.452 -7.401 -0.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.661 -8.369 -0.864 1.00 0.00 H new ATOM 457 N HIS A 32 9.641 -0.614 -2.239 1.00 0.00 N ATOM 458 CA HIS A 32 9.917 0.464 -3.197 1.00 0.00 C ATOM 459 C HIS A 32 11.121 1.343 -2.804 1.00 0.00 C ATOM 460 O HIS A 32 11.863 1.781 -3.685 1.00 0.00 O ATOM 461 CB HIS A 32 8.648 1.309 -3.368 1.00 0.00 C ATOM 462 CG HIS A 32 7.526 0.556 -4.036 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.601 -0.102 -5.241 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.251 0.400 -3.571 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.411 -0.653 -5.501 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.531 -0.367 -4.511 1.00 0.00 N ATOM 0 H HIS A 32 8.903 -0.384 -1.573 1.00 0.00 H new ATOM 0 HA HIS A 32 10.196 0.003 -4.145 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.314 1.656 -2.390 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.885 2.195 -3.957 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.862 0.795 -2.644 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.183 -1.243 -6.377 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.552 -0.648 -4.457 1.00 0.00 H new