USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 200 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 22 LYS NZ :NH3+ 150:sc= 0.179 (180deg=0) USER MOD Set 1.2: A 26 ASN : amide:sc= -0.0775 K(o=0.1,f=-7.1!) USER MOD Set 2.1: A 12 CYS SG : rot -166:sc= 0.554 USER MOD Set 2.2: A 15 CYS SG : rot -98:sc= -2.62! USER MOD Set 2.3: A 28 HIS : no HE2:sc= -2.68 K(o=-4.2,f=-9.9) USER MOD Set 2.4: A 32 HIS : no HE2:sc= 0.585 K(o=-4.2,f=-11!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= -0.0233 (180deg=-0.202) USER MOD Single : A 14 GLN : amide:sc= -0.106 K(o=-0.11,f=-2.1!) USER MOD Single : A 16 SER OG : rot -55:sc= 0.0898 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 100:sc= -0.944 USER MOD Single : A 24 ASN : amide:sc= -0.682 K(o=-0.68,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.600 -8.520 -6.414 1.00 0.00 N ATOM 89 CA PRO A 9 -8.407 -8.312 -7.852 1.00 0.00 C ATOM 90 C PRO A 9 -7.219 -7.405 -8.152 1.00 0.00 C ATOM 91 O PRO A 9 -6.354 -7.746 -8.960 1.00 0.00 O ATOM 92 CB PRO A 9 -9.713 -7.645 -8.292 1.00 0.00 C ATOM 93 CG PRO A 9 -10.231 -6.980 -7.064 1.00 0.00 C ATOM 94 CD PRO A 9 -9.813 -7.852 -5.913 1.00 0.00 C ATOM 0 HA PRO A 9 -8.191 -9.245 -8.373 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.540 -6.923 -9.090 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.423 -8.378 -8.674 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.821 -5.975 -6.962 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.316 -6.879 -7.103 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.608 -7.265 -5.018 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.589 -8.571 -5.651 1.00 0.00 H new ATOM 102 N TYR A 10 -7.181 -6.250 -7.498 1.00 0.00 N ATOM 103 CA TYR A 10 -6.098 -5.294 -7.696 1.00 0.00 C ATOM 104 C TYR A 10 -4.786 -5.833 -7.137 1.00 0.00 C ATOM 105 O TYR A 10 -4.746 -6.387 -6.038 1.00 0.00 O ATOM 106 CB TYR A 10 -6.440 -3.960 -7.031 1.00 0.00 C ATOM 107 CG TYR A 10 -7.781 -3.400 -7.450 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.941 -3.735 -6.762 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.888 -2.536 -8.533 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.168 -3.226 -7.142 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.110 -2.021 -8.919 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.248 -2.370 -8.220 1.00 0.00 C ATOM 113 OH TYR A 10 -11.468 -1.860 -8.601 1.00 0.00 O ATOM 0 H TYR A 10 -7.888 -5.953 -6.826 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.977 -5.137 -8.768 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.432 -4.091 -5.949 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.662 -3.235 -7.270 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.882 -4.404 -5.916 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.000 -2.262 -9.083 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.060 -3.497 -6.597 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.175 -1.349 -9.762 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.349 -1.273 -9.377 1.00 0.00 H new ATOM 123 N LYS A 11 -3.711 -5.665 -7.900 1.00 0.00 N ATOM 124 CA LYS A 11 -2.395 -6.132 -7.483 1.00 0.00 C ATOM 125 C LYS A 11 -1.339 -5.054 -7.708 1.00 0.00 C ATOM 126 O LYS A 11 -1.444 -4.252 -8.636 1.00 0.00 O ATOM 127 CB LYS A 11 -2.014 -7.401 -8.248 1.00 0.00 C ATOM 128 CG LYS A 11 -2.472 -8.681 -7.570 1.00 0.00 C ATOM 129 CD LYS A 11 -3.963 -8.908 -7.756 1.00 0.00 C ATOM 130 CE LYS A 11 -4.304 -10.390 -7.767 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.825 -11.060 -9.008 1.00 0.00 N ATOM 0 H LYS A 11 -3.726 -5.208 -8.812 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.439 -6.357 -6.417 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.445 -7.355 -9.248 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.931 -7.431 -8.369 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.920 -9.528 -7.979 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.240 -8.633 -6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.510 -8.414 -6.953 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.288 -8.452 -8.691 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.856 -10.872 -6.898 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.383 -10.515 -7.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.335 -11.957 -9.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.999 -10.442 -9.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.806 -11.250 -8.929 1.00 0.00 H new ATOM 145 N CYS A 12 -0.321 -5.042 -6.854 1.00 0.00 N ATOM 146 CA CYS A 12 0.755 -4.063 -6.959 1.00 0.00 C ATOM 147 C CYS A 12 1.818 -4.530 -7.950 1.00 0.00 C ATOM 148 O CYS A 12 2.402 -5.604 -7.812 1.00 0.00 O ATOM 149 CB CYS A 12 1.390 -3.822 -5.588 1.00 0.00 C ATOM 150 SG CYS A 12 2.630 -2.489 -5.568 1.00 0.00 S ATOM 0 H CYS A 12 -0.218 -5.700 -6.081 1.00 0.00 H new ATOM 0 HA CYS A 12 0.329 -3.128 -7.323 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.604 -3.583 -4.872 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.859 -4.746 -5.249 1.00 0.00 H new ATOM 0 HG CYS A 12 3.313 -2.549 -4.464 1.00 0.00 H new ATOM 155 N PRO A 13 2.076 -3.702 -8.974 1.00 0.00 N ATOM 156 CA PRO A 13 3.070 -4.007 -10.007 1.00 0.00 C ATOM 157 C PRO A 13 4.497 -3.950 -9.473 1.00 0.00 C ATOM 158 O PRO A 13 5.440 -4.350 -10.155 1.00 0.00 O ATOM 159 CB PRO A 13 2.845 -2.910 -11.051 1.00 0.00 C ATOM 160 CG PRO A 13 2.247 -1.779 -10.288 1.00 0.00 C ATOM 161 CD PRO A 13 1.417 -2.405 -9.201 1.00 0.00 C ATOM 0 HA PRO A 13 2.954 -5.017 -10.399 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.782 -2.616 -11.525 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.179 -3.249 -11.844 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.023 -1.139 -9.867 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.634 -1.153 -10.936 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.410 -1.794 -8.298 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.379 -2.530 -9.509 1.00 0.00 H new ATOM 169 N GLN A 14 4.647 -3.450 -8.251 1.00 0.00 N ATOM 170 CA GLN A 14 5.961 -3.340 -7.627 1.00 0.00 C ATOM 171 C GLN A 14 6.216 -4.514 -6.686 1.00 0.00 C ATOM 172 O GLN A 14 7.172 -5.269 -6.865 1.00 0.00 O ATOM 173 CB GLN A 14 6.076 -2.022 -6.859 1.00 0.00 C ATOM 174 CG GLN A 14 5.766 -0.797 -7.705 1.00 0.00 C ATOM 175 CD GLN A 14 6.995 -0.237 -8.393 1.00 0.00 C ATOM 176 OE1 GLN A 14 8.118 -0.673 -8.135 1.00 0.00 O ATOM 177 NE2 GLN A 14 6.790 0.735 -9.274 1.00 0.00 N ATOM 0 H GLN A 14 3.876 -3.115 -7.673 1.00 0.00 H new ATOM 0 HA GLN A 14 6.713 -3.359 -8.416 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.396 -2.047 -6.007 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.086 -1.931 -6.459 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.021 -1.058 -8.456 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.325 -0.026 -7.073 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.843 1.066 -9.457 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.580 1.151 -9.768 1.00 0.00 H new ATOM 186 N CYS A 15 5.356 -4.660 -5.684 1.00 0.00 N ATOM 187 CA CYS A 15 5.488 -5.741 -4.714 1.00 0.00 C ATOM 188 C CYS A 15 4.264 -6.652 -4.745 1.00 0.00 C ATOM 189 O CYS A 15 3.369 -6.478 -5.572 1.00 0.00 O ATOM 190 CB CYS A 15 5.678 -5.171 -3.307 1.00 0.00 C ATOM 191 SG CYS A 15 4.168 -4.454 -2.585 1.00 0.00 S ATOM 0 H CYS A 15 4.560 -4.043 -5.522 1.00 0.00 H new ATOM 0 HA CYS A 15 6.365 -6.331 -4.981 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.040 -5.963 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.452 -4.404 -3.339 1.00 0.00 H new ATOM 0 HG CYS A 15 4.176 -3.165 -2.753 1.00 0.00 H new ATOM 196 N SER A 16 4.233 -7.622 -3.837 1.00 0.00 N ATOM 197 CA SER A 16 3.121 -8.563 -3.762 1.00 0.00 C ATOM 198 C SER A 16 1.972 -7.981 -2.944 1.00 0.00 C ATOM 199 O SER A 16 1.263 -8.707 -2.246 1.00 0.00 O ATOM 200 CB SER A 16 3.584 -9.884 -3.145 1.00 0.00 C ATOM 201 OG SER A 16 2.682 -10.933 -3.450 1.00 0.00 O ATOM 0 H SER A 16 4.965 -7.777 -3.143 1.00 0.00 H new ATOM 0 HA SER A 16 2.765 -8.749 -4.775 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.577 -10.135 -3.517 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.667 -9.775 -2.064 1.00 0.00 H new ATOM 0 HG SER A 16 1.778 -10.679 -3.169 1.00 0.00 H new ATOM 207 N TYR A 17 1.795 -6.668 -3.035 1.00 0.00 N ATOM 208 CA TYR A 17 0.734 -5.987 -2.302 1.00 0.00 C ATOM 209 C TYR A 17 -0.566 -5.988 -3.100 1.00 0.00 C ATOM 210 O TYR A 17 -0.623 -5.473 -4.216 1.00 0.00 O ATOM 211 CB TYR A 17 1.148 -4.550 -1.982 1.00 0.00 C ATOM 212 CG TYR A 17 0.022 -3.704 -1.431 1.00 0.00 C ATOM 213 CD1 TYR A 17 -0.950 -3.175 -2.271 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.069 -3.434 -0.071 1.00 0.00 C ATOM 215 CE1 TYR A 17 -1.980 -2.400 -1.772 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.096 -2.662 0.436 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.049 -2.148 -0.418 1.00 0.00 C ATOM 218 OH TYR A 17 -3.073 -1.377 0.084 1.00 0.00 O ATOM 0 H TYR A 17 2.372 -6.054 -3.609 1.00 0.00 H new ATOM 0 HA TYR A 17 0.567 -6.526 -1.369 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.964 -4.568 -1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.534 -4.082 -2.888 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.900 -3.373 -3.332 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.676 -3.834 0.601 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.726 -1.994 -2.439 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.152 -2.462 1.496 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.976 -1.297 1.056 1.00 0.00 H new ATOM 228 N ALA A 18 -1.610 -6.569 -2.518 1.00 0.00 N ATOM 229 CA ALA A 18 -2.911 -6.635 -3.172 1.00 0.00 C ATOM 230 C ALA A 18 -3.961 -5.859 -2.384 1.00 0.00 C ATOM 231 O ALA A 18 -3.910 -5.797 -1.156 1.00 0.00 O ATOM 232 CB ALA A 18 -3.342 -8.084 -3.345 1.00 0.00 C ATOM 0 H ALA A 18 -1.580 -7.001 -1.594 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.819 -6.175 -4.156 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.315 -8.118 -3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.609 -8.611 -3.956 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.410 -8.562 -2.368 1.00 0.00 H new ATOM 238 N SER A 19 -4.913 -5.268 -3.099 1.00 0.00 N ATOM 239 CA SER A 19 -5.974 -4.492 -2.467 1.00 0.00 C ATOM 240 C SER A 19 -7.324 -4.792 -3.110 1.00 0.00 C ATOM 241 O SER A 19 -7.397 -5.164 -4.281 1.00 0.00 O ATOM 242 CB SER A 19 -5.669 -2.996 -2.567 1.00 0.00 C ATOM 243 OG SER A 19 -5.304 -2.638 -3.889 1.00 0.00 O ATOM 0 H SER A 19 -4.971 -5.312 -4.116 1.00 0.00 H new ATOM 0 HA SER A 19 -6.022 -4.776 -1.416 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.543 -2.422 -2.259 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.862 -2.739 -1.881 1.00 0.00 H new ATOM 0 HG SER A 19 -6.075 -2.240 -4.345 1.00 0.00 H new ATOM 249 N ALA A 20 -8.391 -4.628 -2.335 1.00 0.00 N ATOM 250 CA ALA A 20 -9.740 -4.879 -2.829 1.00 0.00 C ATOM 251 C ALA A 20 -10.287 -3.665 -3.571 1.00 0.00 C ATOM 252 O ALA A 20 -11.225 -3.780 -4.361 1.00 0.00 O ATOM 253 CB ALA A 20 -10.661 -5.257 -1.678 1.00 0.00 C ATOM 0 H ALA A 20 -8.348 -4.323 -1.363 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.695 -5.711 -3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.665 -5.442 -2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.286 -6.158 -1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.693 -4.442 -0.955 1.00 0.00 H new ATOM 259 N ILE A 21 -9.697 -2.503 -3.312 1.00 0.00 N ATOM 260 CA ILE A 21 -10.126 -1.269 -3.957 1.00 0.00 C ATOM 261 C ILE A 21 -8.966 -0.594 -4.681 1.00 0.00 C ATOM 262 O ILE A 21 -7.825 -0.634 -4.221 1.00 0.00 O ATOM 263 CB ILE A 21 -10.725 -0.281 -2.939 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.990 -0.868 -2.309 1.00 0.00 C ATOM 265 CG2 ILE A 21 -11.030 1.051 -3.609 1.00 0.00 C ATOM 266 CD1 ILE A 21 -12.405 -0.176 -1.029 1.00 0.00 C ATOM 0 H ILE A 21 -8.921 -2.391 -2.660 1.00 0.00 H new ATOM 0 HA ILE A 21 -10.893 -1.542 -4.681 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.994 -0.109 -2.149 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.807 -0.805 -3.028 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.827 -1.926 -2.104 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.453 1.738 -2.876 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.111 1.473 -4.015 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.745 0.897 -4.417 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.309 -0.644 -0.639 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.605 -0.261 -0.293 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.601 0.877 -1.232 1.00 0.00 H new ATOM 278 N LYS A 22 -9.265 0.027 -5.816 1.00 0.00 N ATOM 279 CA LYS A 22 -8.249 0.714 -6.604 1.00 0.00 C ATOM 280 C LYS A 22 -7.646 1.876 -5.821 1.00 0.00 C ATOM 281 O LYS A 22 -6.455 1.877 -5.511 1.00 0.00 O ATOM 282 CB LYS A 22 -8.850 1.227 -7.915 1.00 0.00 C ATOM 283 CG LYS A 22 -7.818 1.782 -8.881 1.00 0.00 C ATOM 284 CD LYS A 22 -6.882 0.695 -9.383 1.00 0.00 C ATOM 285 CE LYS A 22 -5.847 1.253 -10.349 1.00 0.00 C ATOM 286 NZ LYS A 22 -4.786 2.022 -9.642 1.00 0.00 N ATOM 0 H LYS A 22 -10.204 0.069 -6.212 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.457 0.000 -6.829 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.389 0.414 -8.400 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.580 2.004 -7.690 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.324 2.247 -9.727 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.239 2.562 -8.387 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.377 0.229 -8.537 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.461 -0.085 -9.878 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.392 0.434 -10.906 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.340 1.898 -11.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.894 1.951 -10.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.069 3.020 -9.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.653 1.632 -8.687 1.00 0.00 H new ATOM 300 N ALA A 23 -8.477 2.863 -5.502 1.00 0.00 N ATOM 301 CA ALA A 23 -8.027 4.029 -4.752 1.00 0.00 C ATOM 302 C ALA A 23 -6.987 3.641 -3.707 1.00 0.00 C ATOM 303 O ALA A 23 -5.954 4.296 -3.573 1.00 0.00 O ATOM 304 CB ALA A 23 -9.210 4.720 -4.090 1.00 0.00 C ATOM 0 H ALA A 23 -9.466 2.878 -5.752 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.560 4.722 -5.452 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.859 5.589 -3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.918 5.040 -4.854 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.701 4.026 -3.408 1.00 0.00 H new ATOM 310 N ASN A 24 -7.266 2.572 -2.968 1.00 0.00 N ATOM 311 CA ASN A 24 -6.354 2.097 -1.934 1.00 0.00 C ATOM 312 C ASN A 24 -4.977 1.799 -2.519 1.00 0.00 C ATOM 313 O ASN A 24 -3.952 2.156 -1.936 1.00 0.00 O ATOM 314 CB ASN A 24 -6.918 0.843 -1.263 1.00 0.00 C ATOM 315 CG ASN A 24 -7.808 1.171 -0.079 1.00 0.00 C ATOM 316 OD1 ASN A 24 -7.363 1.155 1.069 1.00 0.00 O ATOM 317 ND2 ASN A 24 -9.072 1.471 -0.354 1.00 0.00 N ATOM 0 H ASN A 24 -8.117 2.018 -3.066 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.250 2.884 -1.187 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.487 0.268 -1.994 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.095 0.210 -0.931 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.718 1.701 0.402 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.397 1.472 -1.321 1.00 0.00 H new ATOM 324 N LEU A 25 -4.960 1.142 -3.673 1.00 0.00 N ATOM 325 CA LEU A 25 -3.709 0.796 -4.339 1.00 0.00 C ATOM 326 C LEU A 25 -2.965 2.050 -4.786 1.00 0.00 C ATOM 327 O LEU A 25 -1.760 2.179 -4.570 1.00 0.00 O ATOM 328 CB LEU A 25 -3.982 -0.107 -5.543 1.00 0.00 C ATOM 329 CG LEU A 25 -2.757 -0.529 -6.356 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.658 -1.042 -5.438 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.137 -1.589 -7.380 1.00 0.00 C ATOM 0 H LEU A 25 -5.799 0.838 -4.167 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.082 0.260 -3.626 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.487 -1.006 -5.190 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.675 0.408 -6.208 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.379 0.344 -6.888 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.795 -1.338 -6.034 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.367 -0.254 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.024 -1.902 -4.878 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.254 -1.878 -7.950 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.540 -2.462 -6.867 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.890 -1.187 -8.058 1.00 0.00 H new ATOM 343 N ASN A 26 -3.691 2.972 -5.409 1.00 0.00 N ATOM 344 CA ASN A 26 -3.100 4.217 -5.886 1.00 0.00 C ATOM 345 C ASN A 26 -2.201 4.835 -4.819 1.00 0.00 C ATOM 346 O ASN A 26 -1.077 5.251 -5.104 1.00 0.00 O ATOM 347 CB ASN A 26 -4.196 5.208 -6.281 1.00 0.00 C ATOM 348 CG ASN A 26 -4.613 5.061 -7.732 1.00 0.00 C ATOM 349 OD1 ASN A 26 -3.958 4.367 -8.510 1.00 0.00 O ATOM 350 ND2 ASN A 26 -5.708 5.715 -8.102 1.00 0.00 N ATOM 0 H ASN A 26 -4.690 2.881 -5.595 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.492 3.990 -6.762 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.065 5.060 -5.639 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.842 6.224 -6.109 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.038 5.654 -9.065 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.219 6.279 -7.423 1.00 0.00 H new ATOM 357 N VAL A 27 -2.703 4.893 -3.590 1.00 0.00 N ATOM 358 CA VAL A 27 -1.945 5.458 -2.480 1.00 0.00 C ATOM 359 C VAL A 27 -0.740 4.590 -2.138 1.00 0.00 C ATOM 360 O VAL A 27 0.357 5.096 -1.901 1.00 0.00 O ATOM 361 CB VAL A 27 -2.823 5.617 -1.224 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.001 6.154 -0.062 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.008 6.525 -1.514 1.00 0.00 C ATOM 0 H VAL A 27 -3.632 4.555 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.601 6.441 -2.801 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.206 4.636 -0.944 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.638 6.260 0.816 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.189 5.462 0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.586 7.126 -0.328 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.617 6.626 -0.616 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.648 7.507 -1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.610 6.094 -2.314 1.00 0.00 H new ATOM 373 N HIS A 28 -0.950 3.277 -2.116 1.00 0.00 N ATOM 374 CA HIS A 28 0.120 2.337 -1.804 1.00 0.00 C ATOM 375 C HIS A 28 1.338 2.588 -2.687 1.00 0.00 C ATOM 376 O HIS A 28 2.478 2.529 -2.222 1.00 0.00 O ATOM 377 CB HIS A 28 -0.368 0.899 -1.985 1.00 0.00 C ATOM 378 CG HIS A 28 0.721 -0.123 -1.862 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.238 -0.529 -0.650 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.389 -0.823 -2.808 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.179 -1.433 -0.856 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.290 -1.630 -2.157 1.00 0.00 N ATOM 0 H HIS A 28 -1.851 2.841 -2.311 1.00 0.00 H new ATOM 0 HA HIS A 28 0.410 2.487 -0.764 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.138 0.689 -1.242 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.836 0.803 -2.965 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.940 -0.185 0.263 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.241 -0.759 -3.876 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.759 -1.927 -0.090 1.00 0.00 H new ATOM 390 N LEU A 29 1.092 2.868 -3.961 1.00 0.00 N ATOM 391 CA LEU A 29 2.169 3.128 -4.910 1.00 0.00 C ATOM 392 C LEU A 29 2.874 4.441 -4.587 1.00 0.00 C ATOM 393 O LEU A 29 4.102 4.524 -4.628 1.00 0.00 O ATOM 394 CB LEU A 29 1.620 3.169 -6.337 1.00 0.00 C ATOM 395 CG LEU A 29 1.018 1.865 -6.862 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.103 2.154 -7.849 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.093 1.004 -7.509 1.00 0.00 C ATOM 0 H LEU A 29 0.156 2.921 -4.362 1.00 0.00 H new ATOM 0 HA LEU A 29 2.894 2.318 -4.829 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.856 3.945 -6.389 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.426 3.469 -7.007 1.00 0.00 H new ATOM 0 HG LEU A 29 0.599 1.315 -6.019 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.519 1.214 -8.212 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.885 2.730 -7.353 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.291 2.725 -8.690 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.647 0.080 -7.877 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.542 1.547 -8.341 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.862 0.768 -6.773 1.00 0.00 H new ATOM 409 N ARG A 30 2.090 5.464 -4.263 1.00 0.00 N ATOM 410 CA ARG A 30 2.639 6.773 -3.931 1.00 0.00 C ATOM 411 C ARG A 30 3.903 6.634 -3.087 1.00 0.00 C ATOM 412 O ARG A 30 4.760 7.518 -3.082 1.00 0.00 O ATOM 413 CB ARG A 30 1.601 7.611 -3.182 1.00 0.00 C ATOM 414 CG ARG A 30 0.388 7.972 -4.023 1.00 0.00 C ATOM 415 CD ARG A 30 -0.518 8.956 -3.300 1.00 0.00 C ATOM 416 NE ARG A 30 -1.255 9.807 -4.231 1.00 0.00 N ATOM 417 CZ ARG A 30 -2.311 10.534 -3.883 1.00 0.00 C ATOM 418 NH1 ARG A 30 -2.752 10.513 -2.633 1.00 0.00 N ATOM 419 NH2 ARG A 30 -2.928 11.284 -4.787 1.00 0.00 N ATOM 0 H ARG A 30 1.072 5.411 -4.223 1.00 0.00 H new ATOM 0 HA ARG A 30 2.898 7.277 -4.862 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.271 7.062 -2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.073 8.528 -2.828 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.715 8.404 -4.969 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.172 7.068 -4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.223 8.408 -2.674 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.081 9.579 -2.635 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.942 9.845 -5.201 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.280 9.938 -1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.563 11.072 -2.369 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.592 11.303 -5.750 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.739 11.842 -4.519 1.00 0.00 H new ATOM 433 N LYS A 31 4.011 5.519 -2.373 1.00 0.00 N ATOM 434 CA LYS A 31 5.169 5.263 -1.524 1.00 0.00 C ATOM 435 C LYS A 31 6.256 4.523 -2.297 1.00 0.00 C ATOM 436 O LYS A 31 7.447 4.774 -2.107 1.00 0.00 O ATOM 437 CB LYS A 31 4.756 4.448 -0.296 1.00 0.00 C ATOM 438 CG LYS A 31 3.654 5.097 0.522 1.00 0.00 C ATOM 439 CD LYS A 31 2.815 4.060 1.250 1.00 0.00 C ATOM 440 CE LYS A 31 1.655 4.703 1.993 1.00 0.00 C ATOM 441 NZ LYS A 31 0.659 3.693 2.448 1.00 0.00 N ATOM 0 H LYS A 31 3.311 4.778 -2.365 1.00 0.00 H new ATOM 0 HA LYS A 31 5.569 6.223 -1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.424 3.462 -0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.628 4.297 0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.093 5.784 1.245 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.015 5.689 -0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.432 3.333 0.534 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.441 3.513 1.955 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.035 5.252 2.855 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.165 5.429 1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.116 4.171 2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.277 3.186 1.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.120 3.015 3.088 1.00 0.00 H new ATOM 455 N HIS A 32 5.840 3.611 -3.169 1.00 0.00 N ATOM 456 CA HIS A 32 6.779 2.836 -3.972 1.00 0.00 C ATOM 457 C HIS A 32 7.660 3.754 -4.814 1.00 0.00 C ATOM 458 O HIS A 32 8.869 3.543 -4.924 1.00 0.00 O ATOM 459 CB HIS A 32 6.025 1.862 -4.878 1.00 0.00 C ATOM 460 CG HIS A 32 5.792 0.521 -4.253 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.812 -0.271 -3.769 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.647 -0.167 -4.033 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.304 -1.388 -3.280 1.00 0.00 C ATOM 464 NE2 HIS A 32 4.992 -1.350 -3.427 1.00 0.00 N ATOM 0 H HIS A 32 4.859 3.390 -3.338 1.00 0.00 H new ATOM 0 HA HIS A 32 7.418 2.270 -3.294 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.064 2.300 -5.148 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.586 1.730 -5.803 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.803 -0.032 -3.786 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.648 0.155 -4.287 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.866 -2.196 -2.835 1.00 0.00 H new ATOM 472 N THR A 33 7.047 4.773 -5.408 1.00 0.00 N ATOM 473 CA THR A 33 7.775 5.722 -6.241 1.00 0.00 C ATOM 474 C THR A 33 7.993 7.042 -5.510 1.00 0.00 C ATOM 475 O THR A 33 7.062 7.827 -5.336 1.00 0.00 O ATOM 476 CB THR A 33 7.031 5.996 -7.562 1.00 0.00 C ATOM 477 OG1 THR A 33 7.806 6.871 -8.388 1.00 0.00 O ATOM 478 CG2 THR A 33 5.668 6.617 -7.296 1.00 0.00 C ATOM 0 H THR A 33 6.048 4.962 -5.328 1.00 0.00 H new ATOM 0 HA THR A 33 8.741 5.270 -6.464 1.00 0.00 H new ATOM 0 HB THR A 33 6.886 5.046 -8.076 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.327 7.039 -9.226 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.161 6.802 -8.243 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.070 5.936 -6.691 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.795 7.559 -6.763 1.00 0.00 H new