USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 196 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 16 SER OG : rot 180:sc= -0.0139 USER MOD Set 1.2: A 17 ASN :FLIP amide:sc= -3.73! C(o=-6.6!,f=-3.7!) USER MOD Set 2.1: A 5 CYS SG : rot 148:sc= 0.276 USER MOD Set 2.2: A 8 CYS SG : rot -47:sc= -0.236 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.861 X(o=-2.2,f=-2.1) USER MOD Set 2.4: A 26 HIS : no HE2:sc= -1.39 K(o=-2.2,f=-3.3) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.439 K(o=0.44,f=-0.43) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -10:sc= 0.218 USER MOD Single : A 15 SER OG : rot -59:sc= 0.15 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= -0.0178 (180deg=-0.279) USER MOD Single : A 24 THR OG1 : rot 91:sc= 0.395 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -55:sc= 0.55 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.964 6.264 -1.507 1.00 0.00 N ATOM 40 CA TYR A 3 -7.250 5.118 -2.149 1.00 0.00 C ATOM 41 C TYR A 3 -7.083 3.985 -1.129 1.00 0.00 C ATOM 42 O TYR A 3 -7.051 4.211 0.064 1.00 0.00 O ATOM 43 CB TYR A 3 -5.859 5.597 -2.643 1.00 0.00 C ATOM 44 CG TYR A 3 -5.966 6.959 -3.364 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.942 7.202 -4.314 1.00 0.00 C ATOM 46 CD2 TYR A 3 -5.072 7.968 -3.064 1.00 0.00 C ATOM 47 CE1 TYR A 3 -7.022 8.422 -4.949 1.00 0.00 C ATOM 48 CE2 TYR A 3 -5.151 9.189 -3.700 1.00 0.00 C ATOM 49 CZ TYR A 3 -6.127 9.424 -4.647 1.00 0.00 C ATOM 50 OH TYR A 3 -6.203 10.647 -5.281 1.00 0.00 O ATOM 0 HA TYR A 3 -7.827 4.750 -2.998 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.178 5.682 -1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.434 4.856 -3.320 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.650 6.425 -4.561 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.304 7.799 -2.324 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.791 8.593 -5.688 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.444 9.967 -3.455 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.494 11.234 -4.945 1.00 0.00 H new ATOM 60 N GLN A 4 -6.978 2.787 -1.640 1.00 0.00 N ATOM 61 CA GLN A 4 -6.809 1.580 -0.771 1.00 0.00 C ATOM 62 C GLN A 4 -5.612 0.775 -1.297 1.00 0.00 C ATOM 63 O GLN A 4 -5.148 1.022 -2.391 1.00 0.00 O ATOM 64 CB GLN A 4 -8.125 0.769 -0.841 1.00 0.00 C ATOM 65 CG GLN A 4 -8.063 -0.458 0.095 1.00 0.00 C ATOM 66 CD GLN A 4 -9.427 -1.157 0.124 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.929 -1.618 -0.881 1.00 0.00 O ATOM 68 NE2 GLN A 4 -10.060 -1.257 1.261 1.00 0.00 N ATOM 0 H GLN A 4 -7.002 2.588 -2.640 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.612 1.840 0.269 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.965 1.405 -0.560 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.302 0.442 -1.866 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.296 -1.151 -0.249 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.782 -0.146 1.101 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.646 -0.873 2.111 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.968 -1.719 1.300 1.00 0.00 H new ATOM 77 N CYS A 5 -5.140 -0.170 -0.523 1.00 0.00 N ATOM 78 CA CYS A 5 -3.977 -1.002 -0.964 1.00 0.00 C ATOM 79 C CYS A 5 -4.493 -2.146 -1.848 1.00 0.00 C ATOM 80 O CYS A 5 -5.666 -2.463 -1.808 1.00 0.00 O ATOM 81 CB CYS A 5 -3.284 -1.567 0.276 1.00 0.00 C ATOM 82 SG CYS A 5 -1.920 -2.715 -0.023 1.00 0.00 S ATOM 0 H CYS A 5 -5.511 -0.402 0.398 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.268 -0.401 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.906 -0.733 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.032 -2.075 0.884 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.040 -2.600 0.927 1.00 0.00 H new ATOM 87 N GLN A 6 -3.606 -2.730 -2.617 1.00 0.00 N ATOM 88 CA GLN A 6 -4.009 -3.859 -3.522 1.00 0.00 C ATOM 89 C GLN A 6 -3.174 -5.116 -3.223 1.00 0.00 C ATOM 90 O GLN A 6 -2.879 -5.896 -4.108 1.00 0.00 O ATOM 91 CB GLN A 6 -3.794 -3.438 -5.003 1.00 0.00 C ATOM 92 CG GLN A 6 -4.305 -2.000 -5.293 1.00 0.00 C ATOM 93 CD GLN A 6 -3.150 -0.999 -5.106 1.00 0.00 C ATOM 94 OE1 GLN A 6 -2.105 -1.126 -5.712 1.00 0.00 O ATOM 95 NE2 GLN A 6 -3.271 0.011 -4.293 1.00 0.00 N ATOM 0 H GLN A 6 -2.619 -2.475 -2.659 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.061 -4.087 -3.349 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.733 -3.498 -5.244 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.310 -4.142 -5.656 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.693 -1.938 -6.310 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.128 -1.752 -4.622 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.137 0.144 -3.770 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.500 0.669 -4.179 1.00 0.00 H new ATOM 104 N TYR A 7 -2.821 -5.273 -1.972 1.00 0.00 N ATOM 105 CA TYR A 7 -2.007 -6.452 -1.543 1.00 0.00 C ATOM 106 C TYR A 7 -2.498 -7.073 -0.231 1.00 0.00 C ATOM 107 O TYR A 7 -2.550 -8.283 -0.129 1.00 0.00 O ATOM 108 CB TYR A 7 -0.533 -6.006 -1.408 1.00 0.00 C ATOM 109 CG TYR A 7 0.122 -5.859 -2.799 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.240 -6.956 -3.638 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.605 -4.639 -3.239 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.826 -6.837 -4.883 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.192 -4.523 -4.485 1.00 0.00 C ATOM 114 CZ TYR A 7 1.306 -5.619 -5.318 1.00 0.00 C ATOM 115 OH TYR A 7 1.899 -5.496 -6.560 1.00 0.00 O ATOM 0 H TYR A 7 -3.065 -4.627 -1.221 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.110 -7.228 -2.302 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.482 -5.057 -0.874 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.020 -6.735 -0.815 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.131 -7.917 -3.314 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.523 -3.770 -2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.909 -7.704 -5.521 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.566 -3.564 -4.811 1.00 0.00 H new ATOM 0 HH TYR A 7 2.177 -4.567 -6.699 1.00 0.00 H new ATOM 125 N CYS A 8 -2.842 -6.245 0.730 1.00 0.00 N ATOM 126 CA CYS A 8 -3.328 -6.784 2.044 1.00 0.00 C ATOM 127 C CYS A 8 -4.818 -6.536 2.315 1.00 0.00 C ATOM 128 O CYS A 8 -5.558 -7.486 2.488 1.00 0.00 O ATOM 129 CB CYS A 8 -2.495 -6.147 3.173 1.00 0.00 C ATOM 130 SG CYS A 8 -2.475 -4.342 3.326 1.00 0.00 S ATOM 0 H CYS A 8 -2.808 -5.228 0.663 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.205 -7.866 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.853 -6.555 4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.464 -6.480 3.052 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.260 -3.810 2.160 1.00 0.00 H new ATOM 135 N GLU A 9 -5.198 -5.281 2.337 1.00 0.00 N ATOM 136 CA GLU A 9 -6.615 -4.842 2.594 1.00 0.00 C ATOM 137 C GLU A 9 -6.566 -3.369 3.016 1.00 0.00 C ATOM 138 O GLU A 9 -7.344 -2.578 2.518 1.00 0.00 O ATOM 139 CB GLU A 9 -7.281 -5.652 3.759 1.00 0.00 C ATOM 140 CG GLU A 9 -8.688 -5.087 4.087 1.00 0.00 C ATOM 141 CD GLU A 9 -9.304 -5.876 5.259 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.575 -7.049 5.057 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.472 -5.257 6.299 1.00 0.00 O ATOM 0 H GLU A 9 -4.555 -4.505 2.180 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.200 -5.005 1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.362 -6.702 3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.650 -5.607 4.647 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.615 -4.031 4.346 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.332 -5.157 3.210 1.00 0.00 H new ATOM 150 N LEU A 10 -5.659 -3.083 3.926 1.00 0.00 N ATOM 151 CA LEU A 10 -5.435 -1.705 4.488 1.00 0.00 C ATOM 152 C LEU A 10 -5.814 -0.543 3.545 1.00 0.00 C ATOM 153 O LEU A 10 -5.699 -0.642 2.338 1.00 0.00 O ATOM 154 CB LEU A 10 -3.930 -1.647 4.908 1.00 0.00 C ATOM 155 CG LEU A 10 -3.544 -0.261 5.523 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.414 -0.463 6.558 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.974 0.663 4.413 1.00 0.00 C ATOM 0 H LEU A 10 -5.034 -3.786 4.321 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.106 -1.556 5.334 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.726 -2.435 5.633 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.303 -1.844 4.038 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.431 0.178 5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.140 0.499 6.990 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.759 -1.131 7.348 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.545 -0.900 6.067 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.706 1.627 4.844 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.088 0.203 3.976 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.727 0.809 3.639 1.00 0.00 H new ATOM 169 N ARG A 11 -6.245 0.536 4.143 1.00 0.00 N ATOM 170 CA ARG A 11 -6.654 1.748 3.368 1.00 0.00 C ATOM 171 C ARG A 11 -5.631 2.875 3.587 1.00 0.00 C ATOM 172 O ARG A 11 -4.963 2.924 4.602 1.00 0.00 O ATOM 173 CB ARG A 11 -8.064 2.151 3.864 1.00 0.00 C ATOM 174 CG ARG A 11 -8.546 3.477 3.231 1.00 0.00 C ATOM 175 CD ARG A 11 -9.870 3.917 3.888 1.00 0.00 C ATOM 176 NE ARG A 11 -10.951 2.962 3.500 1.00 0.00 N ATOM 177 CZ ARG A 11 -12.000 3.384 2.843 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.833 4.168 1.813 1.00 0.00 N ATOM 179 NH2 ARG A 11 -13.184 3.007 3.240 1.00 0.00 N ATOM 0 H ARG A 11 -6.333 0.632 5.155 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.684 1.548 2.297 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.772 1.357 3.626 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.051 2.251 4.949 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.789 4.250 3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.687 3.349 2.158 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.761 3.941 4.972 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.129 4.927 3.571 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.871 1.976 3.749 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.893 4.444 1.529 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.643 4.504 1.292 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.279 2.394 4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.015 3.325 2.741 1.00 0.00 H new ATOM 193 N SER A 12 -5.554 3.745 2.612 1.00 0.00 N ATOM 194 CA SER A 12 -4.617 4.912 2.645 1.00 0.00 C ATOM 195 C SER A 12 -5.444 6.191 2.440 1.00 0.00 C ATOM 196 O SER A 12 -6.657 6.127 2.381 1.00 0.00 O ATOM 197 CB SER A 12 -3.572 4.737 1.518 1.00 0.00 C ATOM 198 OG SER A 12 -4.321 4.679 0.312 1.00 0.00 O ATOM 0 H SER A 12 -6.121 3.693 1.766 1.00 0.00 H new ATOM 0 HA SER A 12 -4.091 4.977 3.597 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.868 5.569 1.503 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.988 3.828 1.662 1.00 0.00 H new ATOM 0 HG SER A 12 -5.274 4.594 0.523 1.00 0.00 H new ATOM 204 N ALA A 13 -4.780 7.315 2.336 1.00 0.00 N ATOM 205 CA ALA A 13 -5.504 8.612 2.135 1.00 0.00 C ATOM 206 C ALA A 13 -5.153 9.198 0.765 1.00 0.00 C ATOM 207 O ALA A 13 -6.018 9.363 -0.074 1.00 0.00 O ATOM 208 CB ALA A 13 -5.092 9.588 3.247 1.00 0.00 C ATOM 0 H ALA A 13 -3.764 7.392 2.382 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.580 8.444 2.175 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.613 10.536 3.111 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.354 9.166 4.217 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.016 9.756 3.203 1.00 0.00 H new ATOM 214 N ASP A 14 -3.890 9.488 0.590 1.00 0.00 N ATOM 215 CA ASP A 14 -3.395 10.072 -0.698 1.00 0.00 C ATOM 216 C ASP A 14 -2.250 9.251 -1.303 1.00 0.00 C ATOM 217 O ASP A 14 -1.792 8.288 -0.718 1.00 0.00 O ATOM 218 CB ASP A 14 -2.933 11.514 -0.425 1.00 0.00 C ATOM 219 CG ASP A 14 -4.111 12.302 0.183 1.00 0.00 C ATOM 220 OD1 ASP A 14 -5.076 12.495 -0.542 1.00 0.00 O ATOM 221 OD2 ASP A 14 -3.982 12.661 1.342 1.00 0.00 O ATOM 0 H ASP A 14 -3.167 9.343 1.295 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.207 10.058 -1.426 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.084 11.516 0.258 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.599 11.986 -1.349 1.00 0.00 H new ATOM 226 N SER A 15 -1.811 9.678 -2.464 1.00 0.00 N ATOM 227 CA SER A 15 -0.700 8.966 -3.172 1.00 0.00 C ATOM 228 C SER A 15 0.657 9.624 -2.853 1.00 0.00 C ATOM 229 O SER A 15 1.480 9.892 -3.709 1.00 0.00 O ATOM 230 CB SER A 15 -1.003 9.016 -4.683 1.00 0.00 C ATOM 231 OG SER A 15 0.039 8.257 -5.284 1.00 0.00 O ATOM 0 H SER A 15 -2.177 10.494 -2.954 1.00 0.00 H new ATOM 0 HA SER A 15 -0.636 7.930 -2.839 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.982 8.591 -4.905 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.010 10.042 -5.052 1.00 0.00 H new ATOM 0 HG SER A 15 0.906 8.655 -5.058 1.00 0.00 H new ATOM 237 N SER A 16 0.815 9.859 -1.579 1.00 0.00 N ATOM 238 CA SER A 16 2.043 10.482 -0.995 1.00 0.00 C ATOM 239 C SER A 16 2.487 9.553 0.146 1.00 0.00 C ATOM 240 O SER A 16 3.652 9.465 0.483 1.00 0.00 O ATOM 241 CB SER A 16 1.697 11.887 -0.459 1.00 0.00 C ATOM 242 OG SER A 16 0.748 11.680 0.578 1.00 0.00 O ATOM 0 H SER A 16 0.105 9.632 -0.882 1.00 0.00 H new ATOM 0 HA SER A 16 2.839 10.598 -1.731 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.586 12.392 -0.081 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.284 12.516 -1.248 1.00 0.00 H new ATOM 0 HG SER A 16 0.489 12.544 0.962 1.00 0.00 H new ATOM 248 N ASN A 17 1.492 8.896 0.689 1.00 0.00 N ATOM 249 CA ASN A 17 1.650 7.934 1.814 1.00 0.00 C ATOM 250 C ASN A 17 1.476 6.486 1.326 1.00 0.00 C ATOM 251 O ASN A 17 2.301 5.651 1.635 1.00 0.00 O ATOM 252 CB ASN A 17 0.608 8.312 2.892 1.00 0.00 C ATOM 253 CG ASN A 17 -0.796 8.490 2.288 1.00 0.00 C ATOM 254 OD1 ASN A 17 -1.046 9.562 1.589 1.00 0.00 O flip ATOM 255 ND2 ASN A 17 -1.681 7.671 2.435 1.00 0.00 N flip ATOM 0 H ASN A 17 0.526 8.998 0.376 1.00 0.00 H new ATOM 0 HA ASN A 17 2.653 7.991 2.236 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.579 7.537 3.658 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.912 9.236 3.384 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.508 6.825 2.978 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.597 7.829 2.015 1.00 0.00 H new ATOM 262 N LEU A 18 0.422 6.205 0.591 1.00 0.00 N ATOM 263 CA LEU A 18 0.187 4.808 0.072 1.00 0.00 C ATOM 264 C LEU A 18 1.494 4.167 -0.410 1.00 0.00 C ATOM 265 O LEU A 18 1.772 3.021 -0.114 1.00 0.00 O ATOM 266 CB LEU A 18 -0.847 4.891 -1.084 1.00 0.00 C ATOM 267 CG LEU A 18 -1.062 3.503 -1.769 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.624 2.461 -0.775 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.057 3.672 -2.936 1.00 0.00 C ATOM 0 H LEU A 18 -0.291 6.884 0.325 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.197 4.178 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.798 5.256 -0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.506 5.614 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.098 3.145 -2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.761 1.508 -1.286 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.925 2.333 0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.583 2.807 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.215 2.709 -3.422 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.007 4.045 -2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.653 4.381 -3.659 1.00 0.00 H new ATOM 281 N LYS A 19 2.248 4.944 -1.148 1.00 0.00 N ATOM 282 CA LYS A 19 3.554 4.462 -1.683 1.00 0.00 C ATOM 283 C LYS A 19 4.383 3.835 -0.554 1.00 0.00 C ATOM 284 O LYS A 19 4.702 2.666 -0.625 1.00 0.00 O ATOM 285 CB LYS A 19 4.317 5.649 -2.300 1.00 0.00 C ATOM 286 CG LYS A 19 3.571 6.131 -3.562 1.00 0.00 C ATOM 287 CD LYS A 19 4.416 7.202 -4.277 1.00 0.00 C ATOM 288 CE LYS A 19 3.690 7.646 -5.558 1.00 0.00 C ATOM 289 NZ LYS A 19 4.539 8.611 -6.314 1.00 0.00 N ATOM 0 H LYS A 19 2.009 5.902 -1.404 1.00 0.00 H new ATOM 0 HA LYS A 19 3.378 3.706 -2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.396 6.461 -1.577 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.333 5.350 -2.556 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.386 5.291 -4.232 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.599 6.541 -3.289 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.574 8.057 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.400 6.802 -4.522 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.468 6.779 -6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.736 8.109 -5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.042 8.907 -7.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.729 9.444 -5.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.438 8.156 -6.570 1.00 0.00 H new ATOM 303 N THR A 20 4.695 4.627 0.448 1.00 0.00 N ATOM 304 CA THR A 20 5.507 4.131 1.607 1.00 0.00 C ATOM 305 C THR A 20 4.929 2.827 2.175 1.00 0.00 C ATOM 306 O THR A 20 5.694 1.929 2.471 1.00 0.00 O ATOM 307 CB THR A 20 5.561 5.253 2.713 1.00 0.00 C ATOM 308 OG1 THR A 20 6.758 4.942 3.416 1.00 0.00 O ATOM 309 CG2 THR A 20 4.511 5.132 3.848 1.00 0.00 C ATOM 0 H THR A 20 4.418 5.607 0.512 1.00 0.00 H new ATOM 0 HA THR A 20 6.518 3.910 1.265 1.00 0.00 H new ATOM 0 HB THR A 20 5.437 6.214 2.213 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.891 5.591 4.138 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.640 5.954 4.552 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.508 5.172 3.422 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.646 4.184 4.369 1.00 0.00 H new ATOM 317 N HIS A 21 3.621 2.762 2.313 1.00 0.00 N ATOM 318 CA HIS A 21 2.997 1.511 2.858 1.00 0.00 C ATOM 319 C HIS A 21 3.437 0.309 2.002 1.00 0.00 C ATOM 320 O HIS A 21 4.115 -0.585 2.474 1.00 0.00 O ATOM 321 CB HIS A 21 1.446 1.649 2.831 1.00 0.00 C ATOM 322 CG HIS A 21 0.816 0.276 3.093 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.711 -0.309 4.241 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.258 -0.618 2.196 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.143 -1.464 4.091 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.152 -1.692 2.837 1.00 0.00 N ATOM 0 H HIS A 21 2.969 3.509 2.076 1.00 0.00 H new ATOM 0 HA HIS A 21 3.320 1.355 3.887 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.119 2.363 3.587 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.119 2.035 1.865 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.027 0.079 5.130 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.172 -0.459 1.131 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.061 -2.151 4.899 1.00 0.00 H new ATOM 334 N ILE A 22 3.026 0.344 0.759 1.00 0.00 N ATOM 335 CA ILE A 22 3.360 -0.738 -0.213 1.00 0.00 C ATOM 336 C ILE A 22 4.863 -1.053 -0.191 1.00 0.00 C ATOM 337 O ILE A 22 5.250 -2.146 0.156 1.00 0.00 O ATOM 338 CB ILE A 22 2.916 -0.277 -1.629 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.376 -0.041 -1.635 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.273 -1.386 -2.658 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.929 0.607 -2.959 1.00 0.00 C ATOM 0 H ILE A 22 2.459 1.097 0.370 1.00 0.00 H new ATOM 0 HA ILE A 22 2.835 -1.653 0.062 1.00 0.00 H new ATOM 0 HB ILE A 22 3.426 0.649 -1.894 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.857 -0.989 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.098 0.600 -0.799 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.965 -1.070 -3.655 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.349 -1.558 -2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.756 -2.308 -2.393 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.150 0.763 -2.942 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.432 1.566 -3.083 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.188 -0.049 -3.790 1.00 0.00 H new ATOM 353 N LYS A 23 5.650 -0.079 -0.561 1.00 0.00 N ATOM 354 CA LYS A 23 7.143 -0.197 -0.606 1.00 0.00 C ATOM 355 C LYS A 23 7.774 -0.997 0.550 1.00 0.00 C ATOM 356 O LYS A 23 8.774 -1.662 0.356 1.00 0.00 O ATOM 357 CB LYS A 23 7.729 1.233 -0.635 1.00 0.00 C ATOM 358 CG LYS A 23 7.321 1.937 -1.962 1.00 0.00 C ATOM 359 CD LYS A 23 7.672 3.447 -1.903 1.00 0.00 C ATOM 360 CE LYS A 23 9.194 3.677 -1.991 1.00 0.00 C ATOM 361 NZ LYS A 23 9.692 3.296 -3.344 1.00 0.00 N ATOM 0 H LYS A 23 5.304 0.837 -0.848 1.00 0.00 H new ATOM 0 HA LYS A 23 7.388 -0.767 -1.502 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.364 1.804 0.219 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.815 1.194 -0.551 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.835 1.470 -2.802 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.252 1.812 -2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.176 3.969 -2.721 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.291 3.874 -0.975 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.424 4.724 -1.792 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.703 3.088 -1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.633 3.711 -3.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.755 2.260 -3.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.035 3.651 -4.068 1.00 0.00 H new ATOM 375 N THR A 24 7.165 -0.909 1.709 1.00 0.00 N ATOM 376 CA THR A 24 7.687 -1.629 2.917 1.00 0.00 C ATOM 377 C THR A 24 7.067 -2.980 3.280 1.00 0.00 C ATOM 378 O THR A 24 7.781 -3.912 3.599 1.00 0.00 O ATOM 379 CB THR A 24 7.537 -0.675 4.118 1.00 0.00 C ATOM 380 OG1 THR A 24 8.101 0.549 3.670 1.00 0.00 O ATOM 381 CG2 THR A 24 8.429 -1.093 5.299 1.00 0.00 C ATOM 0 H THR A 24 6.319 -0.363 1.872 1.00 0.00 H new ATOM 0 HA THR A 24 8.714 -1.890 2.662 1.00 0.00 H new ATOM 0 HB THR A 24 6.495 -0.647 4.435 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.401 1.103 3.266 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.292 -0.394 6.124 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.155 -2.096 5.625 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.473 -1.086 4.987 1.00 0.00 H new ATOM 389 N LYS A 25 5.770 -3.054 3.220 1.00 0.00 N ATOM 390 CA LYS A 25 5.067 -4.332 3.571 1.00 0.00 C ATOM 391 C LYS A 25 4.816 -5.283 2.399 1.00 0.00 C ATOM 392 O LYS A 25 4.471 -6.429 2.617 1.00 0.00 O ATOM 393 CB LYS A 25 3.721 -3.977 4.232 1.00 0.00 C ATOM 394 CG LYS A 25 3.993 -3.272 5.585 1.00 0.00 C ATOM 395 CD LYS A 25 2.675 -2.894 6.303 1.00 0.00 C ATOM 396 CE LYS A 25 1.832 -4.148 6.622 1.00 0.00 C ATOM 397 NZ LYS A 25 0.604 -3.758 7.374 1.00 0.00 N ATOM 0 H LYS A 25 5.158 -2.287 2.943 1.00 0.00 H new ATOM 0 HA LYS A 25 5.735 -4.873 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.141 -3.326 3.578 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.130 -4.879 4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.583 -3.928 6.226 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.587 -2.374 5.415 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.901 -2.360 7.226 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.098 -2.215 5.675 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.557 -4.656 5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.420 -4.852 7.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.042 -4.607 7.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.875 -3.292 8.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.038 -3.102 6.798 1.00 0.00 H new ATOM 411 N HIS A 26 4.990 -4.794 1.202 1.00 0.00 N ATOM 412 CA HIS A 26 4.770 -5.635 -0.016 1.00 0.00 C ATOM 413 C HIS A 26 5.991 -5.595 -0.936 1.00 0.00 C ATOM 414 O HIS A 26 6.386 -6.598 -1.498 1.00 0.00 O ATOM 415 CB HIS A 26 3.525 -5.104 -0.745 1.00 0.00 C ATOM 416 CG HIS A 26 2.343 -5.078 0.231 1.00 0.00 C ATOM 417 ND1 HIS A 26 1.978 -6.066 0.982 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.436 -4.075 0.525 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.943 -5.730 1.686 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.576 -4.502 1.427 1.00 0.00 N ATOM 0 H HIS A 26 5.279 -3.835 1.011 1.00 0.00 H new ATOM 0 HA HIS A 26 4.619 -6.674 0.275 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.715 -4.103 -1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.292 -5.738 -1.601 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.437 -6.976 1.015 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.434 -3.090 0.082 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.449 -6.379 2.394 1.00 0.00 H new ATOM 428 N SER A 27 6.537 -4.411 -1.050 1.00 0.00 N ATOM 429 CA SER A 27 7.737 -4.128 -1.899 1.00 0.00 C ATOM 430 C SER A 27 7.365 -4.429 -3.366 1.00 0.00 C ATOM 431 O SER A 27 8.141 -4.992 -4.114 1.00 0.00 O ATOM 432 CB SER A 27 8.915 -5.023 -1.413 1.00 0.00 C ATOM 433 OG SER A 27 10.032 -4.583 -2.171 1.00 0.00 O ATOM 0 H SER A 27 6.181 -3.588 -0.564 1.00 0.00 H new ATOM 0 HA SER A 27 8.048 -3.086 -1.821 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.089 -4.904 -0.344 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.709 -6.079 -1.586 1.00 0.00 H new ATOM 0 HG SER A 27 9.821 -4.638 -3.126 1.00 0.00 H new