USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=10 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 12 CYS SG : rot -161:sc= -0.602 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= -3.1! USER MOD Set 1.3: A 28 HIS : no HD1:sc= -4.03 K(o=-8.6,f=-14!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -0.873 K(o=-8.6,f=-13) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= -0.0271 (180deg=-0.24) USER MOD Single : A 14 GLN : amide:sc= -0.28 K(o=-0.28,f=-0.83) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 110:sc= -1.37 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.176 X(o=-0.18,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0035 X(o=-0.0035,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -134:sc= -0.139 (180deg=-0.496) USER MOD Single : A 33 THR OG1 : rot -47:sc= 0.872 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.336 -8.516 -6.697 1.00 0.00 N ATOM 89 CA PRO A 9 -8.132 -8.222 -8.119 1.00 0.00 C ATOM 90 C PRO A 9 -6.993 -7.235 -8.350 1.00 0.00 C ATOM 91 O PRO A 9 -6.117 -7.468 -9.183 1.00 0.00 O ATOM 92 CB PRO A 9 -9.467 -7.608 -8.549 1.00 0.00 C ATOM 93 CG PRO A 9 -10.042 -7.038 -7.298 1.00 0.00 C ATOM 94 CD PRO A 9 -9.593 -7.944 -6.185 1.00 0.00 C ATOM 0 HA PRO A 9 -7.855 -9.112 -8.683 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.323 -6.837 -9.306 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.127 -8.360 -8.982 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.692 -6.019 -7.137 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.130 -6.996 -7.352 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.436 -7.394 -5.257 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.331 -8.718 -5.975 1.00 0.00 H new ATOM 102 N TYR A 10 -7.010 -6.135 -7.606 1.00 0.00 N ATOM 103 CA TYR A 10 -5.979 -5.112 -7.732 1.00 0.00 C ATOM 104 C TYR A 10 -4.681 -5.562 -7.068 1.00 0.00 C ATOM 105 O TYR A 10 -4.651 -5.861 -5.874 1.00 0.00 O ATOM 106 CB TYR A 10 -6.455 -3.798 -7.108 1.00 0.00 C ATOM 107 CG TYR A 10 -7.824 -3.365 -7.581 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.970 -2.570 -8.712 1.00 0.00 C ATOM 109 CD2 TYR A 10 -8.971 -3.749 -6.898 1.00 0.00 C ATOM 110 CE1 TYR A 10 -9.219 -2.171 -9.148 1.00 0.00 C ATOM 111 CE2 TYR A 10 -10.224 -3.356 -7.327 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.342 -2.567 -8.453 1.00 0.00 C ATOM 113 OH TYR A 10 -11.589 -2.172 -8.883 1.00 0.00 O ATOM 0 H TYR A 10 -7.726 -5.929 -6.910 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.788 -4.954 -8.793 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.472 -3.905 -6.023 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.735 -3.013 -7.340 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.092 -2.259 -9.259 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.882 -4.366 -6.016 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.315 -1.552 -10.028 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.106 -3.664 -6.785 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.273 -2.537 -8.283 1.00 0.00 H new ATOM 123 N LYS A 11 -3.608 -5.606 -7.850 1.00 0.00 N ATOM 124 CA LYS A 11 -2.305 -6.017 -7.341 1.00 0.00 C ATOM 125 C LYS A 11 -1.245 -4.964 -7.645 1.00 0.00 C ATOM 126 O LYS A 11 -1.334 -4.249 -8.643 1.00 0.00 O ATOM 127 CB LYS A 11 -1.896 -7.360 -7.952 1.00 0.00 C ATOM 128 CG LYS A 11 -2.351 -8.561 -7.141 1.00 0.00 C ATOM 129 CD LYS A 11 -3.844 -8.800 -7.288 1.00 0.00 C ATOM 130 CE LYS A 11 -4.148 -9.730 -8.453 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.737 -11.132 -8.165 1.00 0.00 N ATOM 0 H LYS A 11 -3.615 -5.362 -8.840 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.383 -6.126 -6.259 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.310 -7.433 -8.958 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.811 -7.389 -8.051 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.806 -9.448 -7.465 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.108 -8.404 -6.090 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.237 -9.229 -6.366 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.353 -7.848 -7.439 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.216 -9.702 -8.671 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.631 -9.376 -9.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.232 -11.779 -8.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.710 -11.227 -8.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.982 -11.371 -7.183 1.00 0.00 H new ATOM 145 N CYS A 12 -0.241 -4.874 -6.779 1.00 0.00 N ATOM 146 CA CYS A 12 0.837 -3.909 -6.955 1.00 0.00 C ATOM 147 C CYS A 12 1.863 -4.418 -7.963 1.00 0.00 C ATOM 148 O CYS A 12 2.320 -5.559 -7.900 1.00 0.00 O ATOM 149 CB CYS A 12 1.520 -3.626 -5.615 1.00 0.00 C ATOM 150 SG CYS A 12 2.715 -2.252 -5.665 1.00 0.00 S ATOM 0 H CYS A 12 -0.152 -5.458 -5.948 1.00 0.00 H new ATOM 0 HA CYS A 12 0.405 -2.984 -7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.756 -3.402 -4.870 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.034 -4.528 -5.284 1.00 0.00 H new ATOM 0 HG CYS A 12 3.511 -2.331 -4.640 1.00 0.00 H new ATOM 155 N PRO A 13 2.234 -3.551 -8.917 1.00 0.00 N ATOM 156 CA PRO A 13 3.211 -3.889 -9.958 1.00 0.00 C ATOM 157 C PRO A 13 4.623 -4.034 -9.402 1.00 0.00 C ATOM 158 O PRO A 13 5.501 -4.597 -10.055 1.00 0.00 O ATOM 159 CB PRO A 13 3.133 -2.700 -10.917 1.00 0.00 C ATOM 160 CG PRO A 13 2.648 -1.568 -10.079 1.00 0.00 C ATOM 161 CD PRO A 13 1.730 -2.174 -9.054 1.00 0.00 C ATOM 0 HA PRO A 13 2.991 -4.848 -10.428 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.107 -2.480 -11.354 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.451 -2.902 -11.743 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.481 -1.052 -9.601 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.123 -0.831 -10.686 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.772 -1.635 -8.108 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.691 -2.157 -9.385 1.00 0.00 H new ATOM 169 N GLN A 14 4.834 -3.523 -8.193 1.00 0.00 N ATOM 170 CA GLN A 14 6.141 -3.596 -7.551 1.00 0.00 C ATOM 171 C GLN A 14 6.215 -4.787 -6.601 1.00 0.00 C ATOM 172 O GLN A 14 7.025 -5.696 -6.791 1.00 0.00 O ATOM 173 CB GLN A 14 6.430 -2.302 -6.788 1.00 0.00 C ATOM 174 CG GLN A 14 6.314 -1.051 -7.645 1.00 0.00 C ATOM 175 CD GLN A 14 7.608 -0.709 -8.356 1.00 0.00 C ATOM 176 OE1 GLN A 14 8.125 -1.501 -9.144 1.00 0.00 O ATOM 177 NE2 GLN A 14 8.139 0.477 -8.082 1.00 0.00 N ATOM 0 H GLN A 14 4.117 -3.054 -7.639 1.00 0.00 H new ATOM 0 HA GLN A 14 6.893 -3.727 -8.329 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.739 -2.223 -5.949 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.435 -2.354 -6.369 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.525 -1.193 -8.383 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.016 -0.211 -7.017 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.677 1.103 -7.422 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.009 0.762 -8.531 1.00 0.00 H new ATOM 186 N CYS A 15 5.366 -4.777 -5.579 1.00 0.00 N ATOM 187 CA CYS A 15 5.335 -5.856 -4.599 1.00 0.00 C ATOM 188 C CYS A 15 4.049 -6.667 -4.724 1.00 0.00 C ATOM 189 O CYS A 15 3.226 -6.414 -5.603 1.00 0.00 O ATOM 190 CB CYS A 15 5.459 -5.290 -3.183 1.00 0.00 C ATOM 191 SG CYS A 15 3.975 -4.407 -2.603 1.00 0.00 S ATOM 0 H CYS A 15 4.690 -4.033 -5.408 1.00 0.00 H new ATOM 0 HA CYS A 15 6.180 -6.516 -4.795 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.675 -6.107 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.310 -4.610 -3.148 1.00 0.00 H new ATOM 0 HG CYS A 15 4.176 -3.967 -1.396 1.00 0.00 H new ATOM 196 N SER A 16 3.884 -7.643 -3.837 1.00 0.00 N ATOM 197 CA SER A 16 2.700 -8.495 -3.849 1.00 0.00 C ATOM 198 C SER A 16 1.556 -7.846 -3.075 1.00 0.00 C ATOM 199 O SER A 16 0.717 -8.534 -2.494 1.00 0.00 O ATOM 200 CB SER A 16 3.024 -9.864 -3.249 1.00 0.00 C ATOM 201 OG SER A 16 3.905 -10.592 -4.087 1.00 0.00 O ATOM 0 H SER A 16 4.555 -7.864 -3.101 1.00 0.00 H new ATOM 0 HA SER A 16 2.387 -8.625 -4.885 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.476 -9.736 -2.265 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.103 -10.429 -3.106 1.00 0.00 H new ATOM 0 HG SER A 16 4.098 -11.463 -3.681 1.00 0.00 H new ATOM 207 N TYR A 17 1.530 -6.518 -3.074 1.00 0.00 N ATOM 208 CA TYR A 17 0.491 -5.775 -2.370 1.00 0.00 C ATOM 209 C TYR A 17 -0.788 -5.710 -3.199 1.00 0.00 C ATOM 210 O TYR A 17 -0.792 -5.194 -4.316 1.00 0.00 O ATOM 211 CB TYR A 17 0.977 -4.361 -2.048 1.00 0.00 C ATOM 212 CG TYR A 17 -0.119 -3.443 -1.553 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.060 -2.917 -2.430 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.212 -3.101 -0.210 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.062 -2.078 -1.983 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.211 -2.263 0.246 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.134 -1.754 -0.644 1.00 0.00 C ATOM 218 OH TYR A 17 -3.130 -0.918 -0.194 1.00 0.00 O ATOM 0 H TYR A 17 2.216 -5.934 -3.552 1.00 0.00 H new ATOM 0 HA TYR A 17 0.272 -6.298 -1.439 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.761 -4.418 -1.293 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.427 -3.928 -2.941 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.007 -3.169 -3.479 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.509 -3.497 0.490 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.785 -1.678 -2.678 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.269 -2.008 1.294 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.039 -0.792 0.774 1.00 0.00 H new ATOM 228 N ALA A 18 -1.874 -6.236 -2.641 1.00 0.00 N ATOM 229 CA ALA A 18 -3.160 -6.236 -3.326 1.00 0.00 C ATOM 230 C ALA A 18 -4.256 -5.662 -2.434 1.00 0.00 C ATOM 231 O ALA A 18 -4.319 -5.959 -1.241 1.00 0.00 O ATOM 232 CB ALA A 18 -3.522 -7.645 -3.769 1.00 0.00 C ATOM 0 H ALA A 18 -1.888 -6.667 -1.717 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.075 -5.601 -4.208 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.485 -7.630 -4.279 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.757 -8.021 -4.449 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.584 -8.296 -2.897 1.00 0.00 H new ATOM 238 N SER A 19 -5.118 -4.837 -3.020 1.00 0.00 N ATOM 239 CA SER A 19 -6.209 -4.217 -2.278 1.00 0.00 C ATOM 240 C SER A 19 -7.528 -4.354 -3.033 1.00 0.00 C ATOM 241 O SER A 19 -7.655 -3.895 -4.168 1.00 0.00 O ATOM 242 CB SER A 19 -5.906 -2.740 -2.022 1.00 0.00 C ATOM 243 OG SER A 19 -6.688 -2.236 -0.953 1.00 0.00 O ATOM 0 H SER A 19 -5.082 -4.583 -4.007 1.00 0.00 H new ATOM 0 HA SER A 19 -6.303 -4.732 -1.322 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.848 -2.617 -1.792 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.105 -2.163 -2.925 1.00 0.00 H new ATOM 0 HG SER A 19 -6.112 -2.063 -0.180 1.00 0.00 H new ATOM 249 N ALA A 20 -8.505 -4.989 -2.395 1.00 0.00 N ATOM 250 CA ALA A 20 -9.814 -5.185 -3.005 1.00 0.00 C ATOM 251 C ALA A 20 -10.303 -3.907 -3.679 1.00 0.00 C ATOM 252 O ALA A 20 -11.142 -3.951 -4.580 1.00 0.00 O ATOM 253 CB ALA A 20 -10.819 -5.651 -1.961 1.00 0.00 C ATOM 0 H ALA A 20 -8.415 -5.377 -1.456 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.719 -5.955 -3.771 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.792 -5.793 -2.431 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.484 -6.594 -1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.902 -4.900 -1.175 1.00 0.00 H new ATOM 259 N ILE A 21 -9.775 -2.771 -3.236 1.00 0.00 N ATOM 260 CA ILE A 21 -10.158 -1.482 -3.797 1.00 0.00 C ATOM 261 C ILE A 21 -9.024 -0.882 -4.621 1.00 0.00 C ATOM 262 O ILE A 21 -7.848 -1.127 -4.351 1.00 0.00 O ATOM 263 CB ILE A 21 -10.559 -0.485 -2.694 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.735 -1.033 -1.883 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.910 0.865 -3.302 1.00 0.00 C ATOM 266 CD1 ILE A 21 -11.916 -0.352 -0.545 1.00 0.00 C ATOM 0 H ILE A 21 -9.081 -2.717 -2.490 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.017 -1.662 -4.443 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.712 -0.349 -2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.650 -0.922 -2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.588 -2.101 -1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.191 1.559 -2.510 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.046 1.258 -3.839 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.744 0.747 -3.994 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.767 -0.791 -0.025 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.016 -0.485 0.056 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.095 0.712 -0.700 1.00 0.00 H new ATOM 278 N LYS A 22 -9.384 -0.093 -5.627 1.00 0.00 N ATOM 279 CA LYS A 22 -8.398 0.546 -6.491 1.00 0.00 C ATOM 280 C LYS A 22 -7.697 1.688 -5.763 1.00 0.00 C ATOM 281 O LYS A 22 -6.484 1.655 -5.559 1.00 0.00 O ATOM 282 CB LYS A 22 -9.067 1.071 -7.763 1.00 0.00 C ATOM 283 CG LYS A 22 -8.126 1.843 -8.671 1.00 0.00 C ATOM 284 CD LYS A 22 -7.243 0.908 -9.482 1.00 0.00 C ATOM 285 CE LYS A 22 -6.598 1.629 -10.656 1.00 0.00 C ATOM 286 NZ LYS A 22 -5.415 2.428 -10.233 1.00 0.00 N ATOM 0 H LYS A 22 -10.353 0.120 -5.865 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.652 -0.200 -6.763 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.485 0.230 -8.317 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.901 1.716 -7.485 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.705 2.474 -9.345 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.502 2.506 -8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.468 0.490 -8.840 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.838 0.072 -9.849 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.294 0.900 -11.407 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.330 2.285 -11.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.004 2.904 -11.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.709 3.140 -9.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.705 1.798 -9.807 1.00 0.00 H new ATOM 300 N ALA A 23 -8.469 2.698 -5.373 1.00 0.00 N ATOM 301 CA ALA A 23 -7.922 3.848 -4.665 1.00 0.00 C ATOM 302 C ALA A 23 -6.849 3.421 -3.669 1.00 0.00 C ATOM 303 O ALA A 23 -5.803 4.059 -3.557 1.00 0.00 O ATOM 304 CB ALA A 23 -9.032 4.607 -3.954 1.00 0.00 C ATOM 0 H ALA A 23 -9.475 2.742 -5.536 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.458 4.507 -5.399 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.609 5.464 -3.429 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.762 4.954 -4.685 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.522 3.948 -3.237 1.00 0.00 H new ATOM 310 N ASN A 24 -7.116 2.337 -2.948 1.00 0.00 N ATOM 311 CA ASN A 24 -6.173 1.826 -1.960 1.00 0.00 C ATOM 312 C ASN A 24 -4.810 1.564 -2.593 1.00 0.00 C ATOM 313 O ASN A 24 -3.779 2.000 -2.078 1.00 0.00 O ATOM 314 CB ASN A 24 -6.710 0.539 -1.330 1.00 0.00 C ATOM 315 CG ASN A 24 -7.599 0.810 -0.131 1.00 0.00 C ATOM 316 OD1 ASN A 24 -7.353 0.306 0.965 1.00 0.00 O ATOM 317 ND2 ASN A 24 -8.640 1.609 -0.335 1.00 0.00 N ATOM 0 H ASN A 24 -7.977 1.796 -3.029 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.054 2.582 -1.183 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.273 -0.021 -2.077 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.873 -0.089 -1.024 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.274 1.827 0.434 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.806 2.005 -1.260 1.00 0.00 H new ATOM 324 N LEU A 25 -4.812 0.850 -3.713 1.00 0.00 N ATOM 325 CA LEU A 25 -3.575 0.530 -4.419 1.00 0.00 C ATOM 326 C LEU A 25 -2.878 1.799 -4.899 1.00 0.00 C ATOM 327 O LEU A 25 -1.672 1.961 -4.723 1.00 0.00 O ATOM 328 CB LEU A 25 -3.866 -0.387 -5.608 1.00 0.00 C ATOM 329 CG LEU A 25 -2.749 -0.516 -6.645 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.458 -0.974 -5.984 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.156 -1.480 -7.749 1.00 0.00 C ATOM 0 H LEU A 25 -5.656 0.481 -4.152 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.912 0.014 -3.724 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.097 -1.382 -5.226 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.762 -0.023 -6.111 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.577 0.464 -7.091 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.674 -1.060 -6.737 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.158 -0.247 -5.229 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.615 -1.944 -5.511 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.350 -1.560 -8.478 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.355 -2.462 -7.320 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.055 -1.110 -8.242 1.00 0.00 H new ATOM 343 N ASN A 26 -3.648 2.698 -5.505 1.00 0.00 N ATOM 344 CA ASN A 26 -3.105 3.954 -6.009 1.00 0.00 C ATOM 345 C ASN A 26 -2.268 4.652 -4.941 1.00 0.00 C ATOM 346 O ASN A 26 -1.147 5.089 -5.202 1.00 0.00 O ATOM 347 CB ASN A 26 -4.236 4.875 -6.469 1.00 0.00 C ATOM 348 CG ASN A 26 -3.752 6.281 -6.767 1.00 0.00 C ATOM 349 OD1 ASN A 26 -3.227 6.552 -7.847 1.00 0.00 O ATOM 350 ND2 ASN A 26 -3.927 7.183 -5.808 1.00 0.00 N ATOM 0 H ASN A 26 -4.649 2.580 -5.659 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.462 3.728 -6.859 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.701 4.457 -7.362 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.005 4.914 -5.698 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.621 8.146 -5.951 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.367 6.913 -4.928 1.00 0.00 H new ATOM 357 N VAL A 27 -2.820 4.753 -3.736 1.00 0.00 N ATOM 358 CA VAL A 27 -2.125 5.396 -2.628 1.00 0.00 C ATOM 359 C VAL A 27 -0.927 4.568 -2.175 1.00 0.00 C ATOM 360 O VAL A 27 0.082 5.110 -1.724 1.00 0.00 O ATOM 361 CB VAL A 27 -3.065 5.617 -1.428 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.292 6.165 -0.238 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.204 6.550 -1.809 1.00 0.00 C ATOM 0 H VAL A 27 -3.747 4.397 -3.503 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.778 6.363 -2.991 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.493 4.656 -1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.973 6.315 0.600 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.514 5.457 0.048 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.834 7.117 -0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.858 6.695 -0.950 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.797 7.512 -2.122 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.774 6.113 -2.629 1.00 0.00 H new ATOM 373 N HIS A 28 -1.045 3.250 -2.300 1.00 0.00 N ATOM 374 CA HIS A 28 0.028 2.345 -1.905 1.00 0.00 C ATOM 375 C HIS A 28 1.281 2.591 -2.741 1.00 0.00 C ATOM 376 O HIS A 28 2.403 2.408 -2.267 1.00 0.00 O ATOM 377 CB HIS A 28 -0.421 0.891 -2.053 1.00 0.00 C ATOM 378 CG HIS A 28 0.694 -0.098 -1.905 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.235 -0.446 -0.686 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.369 -0.816 -2.833 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.196 -1.334 -0.870 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.297 -1.576 -2.164 1.00 0.00 N ATOM 0 H HIS A 28 -1.873 2.785 -2.672 1.00 0.00 H new ATOM 0 HA HIS A 28 0.266 2.538 -0.859 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.186 0.678 -1.307 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.884 0.760 -3.031 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.208 -0.795 -3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.797 -1.785 -0.094 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.957 -2.222 -2.597 1.00 0.00 H new ATOM 390 N LEU A 29 1.082 3.005 -3.988 1.00 0.00 N ATOM 391 CA LEU A 29 2.195 3.275 -4.891 1.00 0.00 C ATOM 392 C LEU A 29 2.914 4.562 -4.500 1.00 0.00 C ATOM 393 O LEU A 29 4.140 4.647 -4.572 1.00 0.00 O ATOM 394 CB LEU A 29 1.695 3.375 -6.333 1.00 0.00 C ATOM 395 CG LEU A 29 1.057 2.111 -6.911 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.021 2.472 -7.922 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.115 1.224 -7.551 1.00 0.00 C ATOM 0 H LEU A 29 0.160 3.161 -4.396 1.00 0.00 H new ATOM 0 HA LEU A 29 2.901 2.448 -4.814 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.966 4.184 -6.389 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.534 3.658 -6.969 1.00 0.00 H new ATOM 0 HG LEU A 29 0.592 1.557 -6.096 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.464 1.560 -8.323 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.793 3.066 -7.434 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.421 3.048 -8.735 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.643 0.329 -7.957 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.610 1.770 -8.355 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.852 0.937 -6.801 1.00 0.00 H new ATOM 409 N ARG A 30 2.143 5.561 -4.084 1.00 0.00 N ATOM 410 CA ARG A 30 2.706 6.844 -3.680 1.00 0.00 C ATOM 411 C ARG A 30 3.993 6.647 -2.886 1.00 0.00 C ATOM 412 O ARG A 30 4.852 7.528 -2.846 1.00 0.00 O ATOM 413 CB ARG A 30 1.693 7.629 -2.844 1.00 0.00 C ATOM 414 CG ARG A 30 0.512 8.148 -3.648 1.00 0.00 C ATOM 415 CD ARG A 30 -0.585 8.684 -2.742 1.00 0.00 C ATOM 416 NE ARG A 30 -0.169 9.891 -2.032 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.237 11.111 -2.554 1.00 0.00 C ATOM 418 NH1 ARG A 30 -0.703 11.285 -3.783 1.00 0.00 N ATOM 419 NH2 ARG A 30 0.161 12.160 -1.845 1.00 0.00 N ATOM 0 H ARG A 30 1.127 5.507 -4.018 1.00 0.00 H new ATOM 0 HA ARG A 30 2.939 7.410 -4.582 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.323 6.990 -2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.199 8.471 -2.372 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.847 8.937 -4.321 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.113 7.346 -4.270 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.472 8.901 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.865 7.917 -2.020 1.00 0.00 H new ATOM 0 HE ARG A 30 0.193 9.792 -1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.010 10.481 -4.330 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.754 12.223 -4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.519 12.030 -0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.109 13.096 -2.246 1.00 0.00 H new ATOM 433 N LYS A 31 4.120 5.485 -2.254 1.00 0.00 N ATOM 434 CA LYS A 31 5.303 5.170 -1.461 1.00 0.00 C ATOM 435 C LYS A 31 6.364 4.483 -2.315 1.00 0.00 C ATOM 436 O LYS A 31 7.560 4.721 -2.146 1.00 0.00 O ATOM 437 CB LYS A 31 4.925 4.273 -0.279 1.00 0.00 C ATOM 438 CG LYS A 31 3.898 4.894 0.651 1.00 0.00 C ATOM 439 CD LYS A 31 3.132 3.833 1.424 1.00 0.00 C ATOM 440 CE LYS A 31 1.882 3.394 0.678 1.00 0.00 C ATOM 441 NZ LYS A 31 0.828 2.898 1.605 1.00 0.00 N ATOM 0 H LYS A 31 3.418 4.745 -2.275 1.00 0.00 H new ATOM 0 HA LYS A 31 5.716 6.105 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.534 3.329 -0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.824 4.039 0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.397 5.565 1.350 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.200 5.499 0.072 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.776 2.971 1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.854 4.224 2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.492 4.231 0.099 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.140 2.608 -0.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.433 2.008 1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.242 2.732 2.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.071 3.607 1.681 1.00 0.00 H new ATOM 455 N HIS A 32 5.918 3.632 -3.233 1.00 0.00 N ATOM 456 CA HIS A 32 6.830 2.912 -4.115 1.00 0.00 C ATOM 457 C HIS A 32 7.639 3.884 -4.970 1.00 0.00 C ATOM 458 O HIS A 32 8.844 3.709 -5.156 1.00 0.00 O ATOM 459 CB HIS A 32 6.052 1.951 -5.014 1.00 0.00 C ATOM 460 CG HIS A 32 5.877 0.586 -4.421 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.935 -0.200 -4.017 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.757 -0.130 -4.163 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.474 -1.342 -3.538 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.155 -1.324 -3.615 1.00 0.00 N ATOM 0 H HIS A 32 4.931 3.424 -3.386 1.00 0.00 H new ATOM 0 HA HIS A 32 7.520 2.339 -3.495 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.070 2.376 -5.223 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.570 1.860 -5.969 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.920 0.059 -4.078 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.740 0.180 -4.353 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.073 -2.152 -3.150 1.00 0.00 H new ATOM 472 N THR A 33 6.969 4.908 -5.488 1.00 0.00 N ATOM 473 CA THR A 33 7.624 5.906 -6.324 1.00 0.00 C ATOM 474 C THR A 33 7.941 7.167 -5.528 1.00 0.00 C ATOM 475 O THR A 33 7.792 8.282 -6.028 1.00 0.00 O ATOM 476 CB THR A 33 6.752 6.283 -7.536 1.00 0.00 C ATOM 477 OG1 THR A 33 7.459 7.198 -8.382 1.00 0.00 O ATOM 478 CG2 THR A 33 5.441 6.909 -7.087 1.00 0.00 C ATOM 0 H THR A 33 5.972 5.068 -5.343 1.00 0.00 H new ATOM 0 HA THR A 33 8.553 5.461 -6.679 1.00 0.00 H new ATOM 0 HB THR A 33 6.529 5.372 -8.092 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.848 7.913 -7.837 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.843 7.167 -7.961 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.892 6.199 -6.468 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.647 7.810 -6.510 1.00 0.00 H new