USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 Single : A 3 TYR OH : rot 68:sc= 0.199 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -2.06 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.13 K(o=-2.1,f=-9.4!) USER MOD Single : A 16 LYS NZ :NH3+ -117:sc= 0.982 (180deg=-0.632) USER MOD Single : A 24 THR OG1 : rot -60:sc= 0.731 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.598 -8.448 -1.106 1.00 0.00 N ATOM 26 CA PRO A 2 9.120 -8.443 -1.243 1.00 0.00 C ATOM 27 C PRO A 2 8.630 -7.084 -1.754 1.00 0.00 C ATOM 28 O PRO A 2 9.406 -6.264 -2.205 1.00 0.00 O ATOM 29 CB PRO A 2 8.624 -8.701 0.177 1.00 0.00 C ATOM 30 CG PRO A 2 9.729 -8.232 1.067 1.00 0.00 C ATOM 31 CD PRO A 2 11.017 -8.414 0.307 1.00 0.00 C ATOM 0 HA PRO A 2 8.757 -9.183 -1.957 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.700 -8.158 0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.413 -9.759 0.335 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.587 -7.186 1.339 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.745 -8.804 1.995 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.711 -7.596 0.497 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.523 -9.335 0.595 1.00 0.00 H new ATOM 39 N TYR A 3 7.344 -6.848 -1.685 1.00 0.00 N ATOM 40 CA TYR A 3 6.785 -5.549 -2.164 1.00 0.00 C ATOM 41 C TYR A 3 7.288 -4.400 -1.291 1.00 0.00 C ATOM 42 O TYR A 3 7.488 -4.559 -0.103 1.00 0.00 O ATOM 43 CB TYR A 3 5.274 -5.705 -2.042 1.00 0.00 C ATOM 44 CG TYR A 3 4.589 -4.908 -3.122 1.00 0.00 C ATOM 45 CD1 TYR A 3 4.802 -5.218 -4.470 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.738 -3.859 -2.770 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.161 -4.473 -5.467 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.099 -3.116 -3.762 1.00 0.00 C ATOM 49 CZ TYR A 3 3.308 -3.421 -5.112 1.00 0.00 C ATOM 50 OH TYR A 3 2.674 -2.685 -6.093 1.00 0.00 O ATOM 0 H TYR A 3 6.655 -7.503 -1.316 1.00 0.00 H new ATOM 0 HA TYR A 3 7.088 -5.317 -3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.000 -6.757 -2.125 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.942 -5.365 -1.061 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.460 -6.031 -4.741 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.574 -3.623 -1.729 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.324 -4.709 -6.508 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.442 -2.304 -3.488 1.00 0.00 H new ATOM 0 HH TYR A 3 2.011 -3.247 -6.546 1.00 0.00 H new ATOM 60 N THR A 4 7.500 -3.245 -1.874 1.00 0.00 N ATOM 61 CA THR A 4 7.999 -2.080 -1.078 1.00 0.00 C ATOM 62 C THR A 4 7.639 -0.755 -1.769 1.00 0.00 C ATOM 63 O THR A 4 8.479 -0.123 -2.382 1.00 0.00 O ATOM 64 CB THR A 4 9.532 -2.233 -1.011 1.00 0.00 C ATOM 65 OG1 THR A 4 9.994 -3.088 -2.052 1.00 0.00 O ATOM 66 CG2 THR A 4 9.928 -2.817 0.343 1.00 0.00 C ATOM 0 H THR A 4 7.349 -3.059 -2.865 1.00 0.00 H new ATOM 0 HA THR A 4 7.548 -2.063 -0.086 1.00 0.00 H new ATOM 0 HB THR A 4 9.988 -1.251 -1.136 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.969 -3.174 -1.997 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.012 -2.925 0.390 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.595 -2.150 1.138 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.460 -3.794 0.469 1.00 0.00 H new ATOM 74 N ALA A 5 6.400 -0.329 -1.674 1.00 0.00 N ATOM 75 CA ALA A 5 5.980 0.964 -2.322 1.00 0.00 C ATOM 76 C ALA A 5 6.955 2.097 -1.972 1.00 0.00 C ATOM 77 O ALA A 5 7.449 2.171 -0.863 1.00 0.00 O ATOM 78 CB ALA A 5 4.597 1.285 -1.743 1.00 0.00 C ATOM 0 H ALA A 5 5.658 -0.820 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 5 5.967 0.871 -3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.230 2.217 -2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.906 0.477 -1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.671 1.389 -0.661 1.00 0.00 H new ATOM 84 N ARG A 6 7.228 2.980 -2.902 1.00 0.00 N ATOM 85 CA ARG A 6 8.162 4.108 -2.618 1.00 0.00 C ATOM 86 C ARG A 6 7.491 5.135 -1.690 1.00 0.00 C ATOM 87 O ARG A 6 7.323 6.286 -2.044 1.00 0.00 O ATOM 88 CB ARG A 6 8.478 4.724 -3.988 1.00 0.00 C ATOM 89 CG ARG A 6 7.198 5.275 -4.633 1.00 0.00 C ATOM 90 CD ARG A 6 7.242 5.043 -6.145 1.00 0.00 C ATOM 91 NE ARG A 6 6.402 3.827 -6.374 1.00 0.00 N ATOM 92 CZ ARG A 6 5.085 3.888 -6.356 1.00 0.00 C ATOM 93 NH1 ARG A 6 4.451 5.015 -6.121 1.00 0.00 N ATOM 94 NH2 ARG A 6 4.394 2.802 -6.573 1.00 0.00 N ATOM 0 H ARG A 6 6.842 2.966 -3.846 1.00 0.00 H new ATOM 0 HA ARG A 6 9.068 3.777 -2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.210 5.524 -3.874 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.926 3.972 -4.638 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.323 4.785 -4.205 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.102 6.340 -4.421 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.849 5.902 -6.688 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.264 4.888 -6.491 1.00 0.00 H new ATOM 0 HE ARG A 6 6.858 2.931 -6.548 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.979 5.870 -5.947 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.431 5.034 -6.113 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.873 1.920 -6.754 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.375 2.835 -6.562 1.00 0.00 H new ATOM 108 N ILE A 7 7.093 4.715 -0.515 1.00 0.00 N ATOM 109 CA ILE A 7 6.413 5.646 0.438 1.00 0.00 C ATOM 110 C ILE A 7 7.123 5.687 1.794 1.00 0.00 C ATOM 111 O ILE A 7 6.916 6.597 2.575 1.00 0.00 O ATOM 112 CB ILE A 7 4.987 5.083 0.612 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.242 5.895 1.722 1.00 0.00 C ATOM 114 CG2 ILE A 7 5.061 3.576 0.952 1.00 0.00 C ATOM 115 CD1 ILE A 7 4.427 5.274 3.126 1.00 0.00 C ATOM 0 H ILE A 7 7.211 3.761 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 7 6.419 6.666 0.054 1.00 0.00 H new ATOM 0 HB ILE A 7 4.424 5.186 -0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.612 6.920 1.729 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.179 5.941 1.484 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.053 3.181 1.074 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.563 3.045 0.144 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.619 3.439 1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.891 5.873 3.862 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.033 4.258 3.129 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.487 5.253 3.378 1.00 0.00 H new ATOM 127 N LYS A 8 7.906 4.693 2.102 1.00 0.00 N ATOM 128 CA LYS A 8 8.575 4.650 3.438 1.00 0.00 C ATOM 129 C LYS A 8 9.545 3.477 3.509 1.00 0.00 C ATOM 130 O LYS A 8 10.540 3.518 4.207 1.00 0.00 O ATOM 131 CB LYS A 8 7.411 4.405 4.415 1.00 0.00 C ATOM 132 CG LYS A 8 7.934 4.278 5.851 1.00 0.00 C ATOM 133 CD LYS A 8 6.788 3.862 6.776 1.00 0.00 C ATOM 134 CE LYS A 8 7.341 3.023 7.930 1.00 0.00 C ATOM 135 NZ LYS A 8 6.252 3.003 8.947 1.00 0.00 N ATOM 0 H LYS A 8 8.114 3.906 1.488 1.00 0.00 H new ATOM 0 HA LYS A 8 9.145 5.554 3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.697 5.226 4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.877 3.497 4.134 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.736 3.541 5.894 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.356 5.227 6.181 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.282 4.745 7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.047 3.289 6.219 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.592 2.015 7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.252 3.462 8.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.556 2.445 9.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.039 3.976 9.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.399 2.574 8.534 1.00 0.00 H new ATOM 149 N GLY A 9 9.217 2.413 2.837 1.00 0.00 N ATOM 150 CA GLY A 9 10.061 1.196 2.899 1.00 0.00 C ATOM 151 C GLY A 9 9.415 0.215 3.888 1.00 0.00 C ATOM 152 O GLY A 9 10.033 -0.740 4.319 1.00 0.00 O ATOM 0 H GLY A 9 8.392 2.335 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.145 0.741 1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.071 1.450 3.220 1.00 0.00 H new ATOM 156 N ARG A 10 8.159 0.437 4.244 1.00 0.00 N ATOM 157 CA ARG A 10 7.458 -0.483 5.192 1.00 0.00 C ATOM 158 C ARG A 10 7.507 -1.911 4.652 1.00 0.00 C ATOM 159 O ARG A 10 7.372 -2.862 5.397 1.00 0.00 O ATOM 160 CB ARG A 10 5.996 0.044 5.268 1.00 0.00 C ATOM 161 CG ARG A 10 5.070 -1.028 5.859 1.00 0.00 C ATOM 162 CD ARG A 10 3.724 -0.401 6.233 1.00 0.00 C ATOM 163 NE ARG A 10 2.819 -1.559 6.509 1.00 0.00 N ATOM 164 CZ ARG A 10 1.716 -1.417 7.217 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.352 -0.250 7.697 1.00 0.00 N ATOM 166 NH2 ARG A 10 0.965 -2.461 7.441 1.00 0.00 N ATOM 0 H ARG A 10 7.596 1.220 3.913 1.00 0.00 H new ATOM 0 HA ARG A 10 7.920 -0.503 6.179 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.959 0.944 5.882 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.651 0.323 4.272 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.920 -1.830 5.137 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.531 -1.474 6.740 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.818 0.243 7.107 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.338 0.217 5.422 1.00 0.00 H new ATOM 0 HE ARG A 10 3.060 -2.479 6.141 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.928 0.574 7.525 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.494 -0.168 8.242 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.234 -3.372 7.070 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.109 -2.366 7.987 1.00 0.00 H new ATOM 180 N THR A 11 7.678 -2.064 3.361 1.00 0.00 N ATOM 181 CA THR A 11 7.702 -3.422 2.752 1.00 0.00 C ATOM 182 C THR A 11 6.308 -4.035 2.936 1.00 0.00 C ATOM 183 O THR A 11 5.734 -3.985 4.009 1.00 0.00 O ATOM 184 CB THR A 11 8.841 -4.211 3.462 1.00 0.00 C ATOM 185 OG1 THR A 11 9.887 -4.457 2.534 1.00 0.00 O ATOM 186 CG2 THR A 11 8.333 -5.545 4.001 1.00 0.00 C ATOM 0 H THR A 11 7.803 -1.296 2.701 1.00 0.00 H new ATOM 0 HA THR A 11 7.912 -3.428 1.682 1.00 0.00 H new ATOM 0 HB THR A 11 9.203 -3.613 4.298 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.607 -4.952 2.977 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.150 -6.074 4.492 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.533 -5.366 4.720 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.952 -6.149 3.177 1.00 0.00 H new ATOM 194 N PHE A 12 5.745 -4.561 1.891 1.00 0.00 N ATOM 195 CA PHE A 12 4.374 -5.117 1.999 1.00 0.00 C ATOM 196 C PHE A 12 4.343 -6.581 1.575 1.00 0.00 C ATOM 197 O PHE A 12 4.624 -6.926 0.444 1.00 0.00 O ATOM 198 CB PHE A 12 3.554 -4.212 1.081 1.00 0.00 C ATOM 199 CG PHE A 12 3.485 -2.850 1.732 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.604 -1.999 1.718 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.314 -2.453 2.367 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.539 -0.745 2.343 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.248 -1.206 2.993 1.00 0.00 C ATOM 204 CZ PHE A 12 3.365 -0.352 2.976 1.00 0.00 C ATOM 0 H PHE A 12 6.174 -4.630 0.968 1.00 0.00 H new ATOM 0 HA PHE A 12 3.982 -5.124 3.016 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.017 -4.144 0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.553 -4.619 0.935 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.514 -2.311 1.226 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.456 -3.108 2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.396 -0.088 2.333 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.340 -0.898 3.490 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.311 0.614 3.457 1.00 0.00 H new ATOM 214 N SER A 13 4.009 -7.450 2.498 1.00 0.00 N ATOM 215 CA SER A 13 3.960 -8.915 2.192 1.00 0.00 C ATOM 216 C SER A 13 3.106 -9.179 0.949 1.00 0.00 C ATOM 217 O SER A 13 3.294 -10.162 0.257 1.00 0.00 O ATOM 218 CB SER A 13 3.323 -9.563 3.421 1.00 0.00 C ATOM 219 OG SER A 13 4.302 -9.691 4.444 1.00 0.00 O ATOM 0 H SER A 13 3.766 -7.205 3.458 1.00 0.00 H new ATOM 0 HA SER A 13 4.952 -9.317 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.488 -8.958 3.774 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.920 -10.542 3.163 1.00 0.00 H new ATOM 0 HG SER A 13 3.897 -10.105 5.235 1.00 0.00 H new ATOM 225 N ASN A 14 2.180 -8.301 0.659 1.00 0.00 N ATOM 226 CA ASN A 14 1.325 -8.499 -0.544 1.00 0.00 C ATOM 227 C ASN A 14 0.809 -7.163 -1.074 1.00 0.00 C ATOM 228 O ASN A 14 0.530 -6.249 -0.322 1.00 0.00 O ATOM 229 CB ASN A 14 0.167 -9.389 -0.086 1.00 0.00 C ATOM 230 CG ASN A 14 -0.595 -8.714 1.059 1.00 0.00 C ATOM 231 OD1 ASN A 14 -1.540 -7.986 0.830 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.221 -8.928 2.291 1.00 0.00 N ATOM 0 H ASN A 14 1.982 -7.460 1.202 1.00 0.00 H new ATOM 0 HA ASN A 14 1.884 -8.957 -1.360 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.508 -9.579 -0.920 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.549 -10.356 0.241 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.722 -8.484 3.061 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.572 -9.539 2.484 1.00 0.00 H new ATOM 239 N GLU A 15 0.674 -7.053 -2.374 1.00 0.00 N ATOM 240 CA GLU A 15 0.164 -5.783 -2.978 1.00 0.00 C ATOM 241 C GLU A 15 -1.203 -5.436 -2.389 1.00 0.00 C ATOM 242 O GLU A 15 -1.579 -4.283 -2.300 1.00 0.00 O ATOM 243 CB GLU A 15 0.062 -6.062 -4.480 1.00 0.00 C ATOM 244 CG GLU A 15 -0.419 -4.806 -5.208 1.00 0.00 C ATOM 245 CD GLU A 15 -0.330 -5.025 -6.720 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.747 -4.842 -7.262 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.340 -5.375 -7.309 1.00 0.00 O ATOM 0 H GLU A 15 0.896 -7.790 -3.043 1.00 0.00 H new ATOM 0 HA GLU A 15 0.818 -4.935 -2.776 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.033 -6.370 -4.869 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.629 -6.885 -4.660 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.446 -4.579 -4.923 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.189 -3.949 -4.918 1.00 0.00 H new ATOM 254 N LYS A 16 -1.931 -6.434 -1.966 1.00 0.00 N ATOM 255 CA LYS A 16 -3.267 -6.191 -1.352 1.00 0.00 C ATOM 256 C LYS A 16 -3.100 -5.328 -0.097 1.00 0.00 C ATOM 257 O LYS A 16 -3.971 -4.560 0.264 1.00 0.00 O ATOM 258 CB LYS A 16 -3.810 -7.576 -0.993 1.00 0.00 C ATOM 259 CG LYS A 16 -5.282 -7.679 -1.400 1.00 0.00 C ATOM 260 CD LYS A 16 -6.144 -6.881 -0.420 1.00 0.00 C ATOM 261 CE LYS A 16 -7.526 -6.640 -1.033 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.907 -5.268 -0.595 1.00 0.00 N ATOM 0 H LYS A 16 -1.655 -7.414 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.946 -5.664 -2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.229 -8.347 -1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.707 -7.751 0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.417 -7.298 -2.412 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.595 -8.723 -1.408 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.241 -7.424 0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.665 -5.929 -0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.494 -6.713 -2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.247 -7.380 -0.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.756 -5.318 0.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.126 -4.847 -0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.105 -4.680 -1.429 1.00 0.00 H new ATOM 276 N GLU A 17 -1.967 -5.440 0.554 1.00 0.00 N ATOM 277 CA GLU A 17 -1.710 -4.620 1.770 1.00 0.00 C ATOM 278 C GLU A 17 -1.312 -3.218 1.338 1.00 0.00 C ATOM 279 O GLU A 17 -1.927 -2.237 1.711 1.00 0.00 O ATOM 280 CB GLU A 17 -0.533 -5.301 2.474 1.00 0.00 C ATOM 281 CG GLU A 17 -0.814 -5.394 3.973 1.00 0.00 C ATOM 282 CD GLU A 17 -0.100 -6.616 4.553 1.00 0.00 C ATOM 283 OE1 GLU A 17 1.114 -6.574 4.655 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.780 -7.572 4.885 1.00 0.00 O ATOM 0 H GLU A 17 -1.208 -6.069 0.290 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.581 -4.546 2.421 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.377 -6.298 2.061 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.383 -4.737 2.300 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.472 -4.488 4.474 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.887 -5.470 4.148 1.00 0.00 H new ATOM 291 N LEU A 18 -0.280 -3.126 0.537 1.00 0.00 N ATOM 292 CA LEU A 18 0.177 -1.794 0.052 1.00 0.00 C ATOM 293 C LEU A 18 -0.962 -1.106 -0.692 1.00 0.00 C ATOM 294 O LEU A 18 -1.116 0.088 -0.616 1.00 0.00 O ATOM 295 CB LEU A 18 1.364 -2.077 -0.885 1.00 0.00 C ATOM 296 CG LEU A 18 1.926 -0.780 -1.515 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.071 -0.396 -2.725 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.956 0.390 -0.497 1.00 0.00 C ATOM 0 H LEU A 18 0.265 -3.919 0.199 1.00 0.00 H new ATOM 0 HA LEU A 18 0.475 -1.133 0.866 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.154 -2.581 -0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.048 -2.757 -1.676 1.00 0.00 H new ATOM 0 HG LEU A 18 2.953 -0.970 -1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.463 0.517 -3.172 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.098 -1.201 -3.460 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.042 -0.231 -2.406 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.357 1.282 -0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.944 0.592 -0.145 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.588 0.120 0.349 1.00 0.00 H new ATOM 310 N ARG A 19 -1.779 -1.860 -1.389 1.00 0.00 N ATOM 311 CA ARG A 19 -2.934 -1.241 -2.116 1.00 0.00 C ATOM 312 C ARG A 19 -3.827 -0.522 -1.103 1.00 0.00 C ATOM 313 O ARG A 19 -4.018 0.677 -1.165 1.00 0.00 O ATOM 314 CB ARG A 19 -3.685 -2.409 -2.749 1.00 0.00 C ATOM 315 CG ARG A 19 -3.122 -2.688 -4.142 1.00 0.00 C ATOM 316 CD ARG A 19 -3.968 -1.954 -5.181 1.00 0.00 C ATOM 317 NE ARG A 19 -3.191 -2.043 -6.458 1.00 0.00 N ATOM 318 CZ ARG A 19 -3.428 -1.226 -7.467 1.00 0.00 C ATOM 319 NH1 ARG A 19 -4.354 -0.296 -7.397 1.00 0.00 N ATOM 320 NH2 ARG A 19 -2.727 -1.345 -8.561 1.00 0.00 N ATOM 0 H ARG A 19 -1.697 -2.872 -1.486 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.621 -0.515 -2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.591 -3.297 -2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.748 -2.177 -2.815 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.085 -2.358 -4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.128 -3.760 -4.342 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.950 -2.415 -5.285 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.132 -0.916 -4.892 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.462 -2.751 -6.550 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.910 -0.193 -6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.517 0.322 -8.192 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.006 -2.063 -8.629 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.900 -0.720 -9.348 1.00 0.00 H new ATOM 334 N ASP A 20 -4.340 -1.255 -0.145 1.00 0.00 N ATOM 335 CA ASP A 20 -5.192 -0.631 0.919 1.00 0.00 C ATOM 336 C ASP A 20 -4.380 0.444 1.632 1.00 0.00 C ATOM 337 O ASP A 20 -4.880 1.506 1.954 1.00 0.00 O ATOM 338 CB ASP A 20 -5.538 -1.771 1.879 1.00 0.00 C ATOM 339 CG ASP A 20 -6.657 -2.621 1.277 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.811 -2.294 1.503 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.342 -3.585 0.599 1.00 0.00 O ATOM 0 H ASP A 20 -4.206 -2.262 -0.053 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.092 -0.162 0.522 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.657 -2.387 2.062 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.851 -1.368 2.842 1.00 0.00 H new ATOM 346 N PHE A 21 -3.118 0.183 1.842 1.00 0.00 N ATOM 347 CA PHE A 21 -2.246 1.196 2.492 1.00 0.00 C ATOM 348 C PHE A 21 -2.111 2.407 1.555 1.00 0.00 C ATOM 349 O PHE A 21 -1.911 3.525 1.986 1.00 0.00 O ATOM 350 CB PHE A 21 -0.896 0.492 2.694 1.00 0.00 C ATOM 351 CG PHE A 21 -0.153 1.149 3.830 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.781 1.345 5.068 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.163 1.570 3.641 1.00 0.00 C ATOM 354 CE1 PHE A 21 -0.089 1.963 6.115 1.00 0.00 C ATOM 355 CE2 PHE A 21 1.857 2.189 4.690 1.00 0.00 C ATOM 356 CZ PHE A 21 1.232 2.385 5.927 1.00 0.00 C ATOM 0 H PHE A 21 -2.655 -0.690 1.590 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.640 1.561 3.441 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.053 -0.565 2.911 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.305 0.545 1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.800 1.019 5.214 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.647 1.419 2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.574 2.114 7.068 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.876 2.515 4.543 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.768 2.861 6.735 1.00 0.00 H new ATOM 366 N LEU A 22 -2.235 2.179 0.270 1.00 0.00 N ATOM 367 CA LEU A 22 -2.133 3.289 -0.731 1.00 0.00 C ATOM 368 C LEU A 22 -3.385 4.171 -0.680 1.00 0.00 C ATOM 369 O LEU A 22 -3.361 5.313 -1.097 1.00 0.00 O ATOM 370 CB LEU A 22 -2.036 2.589 -2.098 1.00 0.00 C ATOM 371 CG LEU A 22 -0.751 2.990 -2.837 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.497 2.751 -1.962 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.651 2.144 -4.112 1.00 0.00 C ATOM 0 H LEU A 22 -2.405 1.258 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.277 3.935 -0.536 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.056 1.508 -1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.904 2.848 -2.705 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.792 4.053 -3.075 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.390 3.045 -2.514 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.422 3.345 -1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.562 1.694 -1.702 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.255 2.411 -4.656 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.617 1.088 -3.846 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.520 2.331 -4.742 1.00 0.00 H new ATOM 385 N GLU A 23 -4.480 3.655 -0.180 1.00 0.00 N ATOM 386 CA GLU A 23 -5.718 4.484 -0.109 1.00 0.00 C ATOM 387 C GLU A 23 -5.497 5.606 0.897 1.00 0.00 C ATOM 388 O GLU A 23 -5.961 6.716 0.720 1.00 0.00 O ATOM 389 CB GLU A 23 -6.823 3.541 0.358 1.00 0.00 C ATOM 390 CG GLU A 23 -7.314 2.703 -0.823 1.00 0.00 C ATOM 391 CD GLU A 23 -8.780 2.322 -0.605 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.503 3.126 -0.041 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.154 1.232 -1.004 1.00 0.00 O ATOM 0 H GLU A 23 -4.569 2.704 0.179 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.979 4.939 -1.065 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.450 2.890 1.149 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.649 4.113 0.780 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.208 3.265 -1.751 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.705 1.805 -0.923 1.00 0.00 H new ATOM 400 N THR A 24 -4.772 5.319 1.946 1.00 0.00 N ATOM 401 CA THR A 24 -4.491 6.367 2.974 1.00 0.00 C ATOM 402 C THR A 24 -3.091 6.951 2.757 1.00 0.00 C ATOM 403 O THR A 24 -2.337 7.155 3.690 1.00 0.00 O ATOM 404 CB THR A 24 -4.591 5.655 4.328 1.00 0.00 C ATOM 405 OG1 THR A 24 -4.317 6.583 5.367 1.00 0.00 O ATOM 406 CG2 THR A 24 -3.586 4.501 4.396 1.00 0.00 C ATOM 0 H THR A 24 -4.362 4.405 2.136 1.00 0.00 H new ATOM 0 HA THR A 24 -5.192 7.200 2.917 1.00 0.00 H new ATOM 0 HB THR A 24 -5.598 5.254 4.446 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.414 6.946 5.252 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.668 4.004 5.363 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.799 3.786 3.601 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.576 4.891 4.273 1.00 0.00 H new ATOM 414 N PHE A 25 -2.750 7.219 1.525 1.00 0.00 N ATOM 415 CA PHE A 25 -1.403 7.792 1.208 1.00 0.00 C ATOM 416 C PHE A 25 -1.548 9.200 0.638 1.00 0.00 C ATOM 417 O PHE A 25 -0.722 10.065 0.860 1.00 0.00 O ATOM 418 CB PHE A 25 -0.812 6.844 0.150 1.00 0.00 C ATOM 419 CG PHE A 25 0.099 5.797 0.769 1.00 0.00 C ATOM 420 CD1 PHE A 25 0.015 5.458 2.127 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.037 5.159 -0.046 1.00 0.00 C ATOM 422 CE1 PHE A 25 0.869 4.490 2.660 1.00 0.00 C ATOM 423 CE2 PHE A 25 1.888 4.189 0.482 1.00 0.00 C ATOM 424 CZ PHE A 25 1.805 3.857 1.836 1.00 0.00 C ATOM 0 H PHE A 25 -3.351 7.065 0.715 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.769 7.871 2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.622 6.349 -0.386 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.252 7.424 -0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.711 5.946 2.761 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.103 5.419 -1.092 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.807 4.231 3.707 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.609 3.696 -0.154 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.466 3.109 2.248 1.00 0.00 H new