USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.146 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -140:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.31) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 8.514 -3.716 9.802 1.00 0.00 N ATOM 49 CA LYS A 4 7.166 -3.134 9.661 1.00 0.00 C ATOM 50 C LYS A 4 6.764 -2.941 8.176 1.00 0.00 C ATOM 51 O LYS A 4 7.630 -3.001 7.297 1.00 0.00 O ATOM 52 CB LYS A 4 7.052 -1.836 10.508 1.00 0.00 C ATOM 53 CG LYS A 4 7.256 -2.073 12.019 1.00 0.00 C ATOM 54 CD LYS A 4 6.095 -2.836 12.689 1.00 0.00 C ATOM 55 CE LYS A 4 5.297 -1.932 13.639 1.00 0.00 C ATOM 56 NZ LYS A 4 4.349 -2.710 14.475 1.00 0.00 N ATOM 0 HA LYS A 4 6.438 -3.842 10.058 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.791 -1.116 10.157 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.071 -1.390 10.347 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.180 -2.631 12.169 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.381 -1.111 12.515 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.431 -3.235 11.922 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.490 -3.688 13.243 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.985 -1.385 14.283 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.746 -1.191 13.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.829 -2.064 15.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.676 -3.212 13.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.876 -3.400 15.048 1.00 0.00 H new ATOM 70 N PRO A 5 5.470 -2.773 7.859 1.00 0.00 N ATOM 71 CA PRO A 5 5.069 -2.524 6.483 1.00 0.00 C ATOM 72 C PRO A 5 5.516 -1.143 6.005 1.00 0.00 C ATOM 73 O PRO A 5 5.959 -0.305 6.794 1.00 0.00 O ATOM 74 CB PRO A 5 3.544 -2.709 6.424 1.00 0.00 C ATOM 75 CG PRO A 5 3.070 -2.642 7.875 1.00 0.00 C ATOM 76 CD PRO A 5 4.318 -2.782 8.748 1.00 0.00 C ATOM 0 HA PRO A 5 5.554 -3.224 5.803 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.077 -1.930 5.822 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.282 -3.664 5.969 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.562 -1.698 8.074 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.357 -3.439 8.087 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.379 -1.963 9.465 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.283 -3.707 9.323 1.00 0.00 H new ATOM 84 N GLU A 6 5.413 -0.914 4.696 1.00 0.00 N ATOM 85 CA GLU A 6 5.764 0.378 4.117 1.00 0.00 C ATOM 86 C GLU A 6 4.917 1.508 4.716 1.00 0.00 C ATOM 87 O GLU A 6 3.785 1.292 5.176 1.00 0.00 O ATOM 88 CB GLU A 6 5.622 0.322 2.588 1.00 0.00 C ATOM 89 CG GLU A 6 6.505 1.390 1.917 1.00 0.00 C ATOM 90 CD GLU A 6 7.307 0.842 0.731 1.00 0.00 C ATOM 91 OE1 GLU A 6 8.183 -0.016 0.977 1.00 0.00 O ATOM 92 OE2 GLU A 6 7.087 1.335 -0.401 1.00 0.00 O ATOM 0 H GLU A 6 5.090 -1.606 4.020 1.00 0.00 H new ATOM 0 HA GLU A 6 6.804 0.596 4.361 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.904 -0.668 2.228 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.580 0.478 2.309 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.876 2.212 1.575 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.193 1.801 2.655 1.00 0.00 H new ATOM 99 N ALA A 7 5.442 2.734 4.687 1.00 0.00 N ATOM 100 CA ALA A 7 4.776 3.891 5.270 1.00 0.00 C ATOM 101 C ALA A 7 5.001 5.135 4.393 1.00 0.00 C ATOM 102 O ALA A 7 5.998 5.215 3.666 1.00 0.00 O ATOM 103 CB ALA A 7 5.292 4.073 6.709 1.00 0.00 C ATOM 0 H ALA A 7 6.342 2.949 4.257 1.00 0.00 H new ATOM 0 HA ALA A 7 3.697 3.739 5.311 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.805 4.936 7.164 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.067 3.180 7.292 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.370 4.233 6.691 1.00 0.00 H new ATOM 109 N PRO A 8 4.082 6.110 4.431 1.00 0.00 N ATOM 110 CA PRO A 8 4.268 7.384 3.758 1.00 0.00 C ATOM 111 C PRO A 8 5.259 8.264 4.521 1.00 0.00 C ATOM 112 O PRO A 8 5.319 8.232 5.749 1.00 0.00 O ATOM 113 CB PRO A 8 2.870 8.004 3.700 1.00 0.00 C ATOM 114 CG PRO A 8 2.101 7.382 4.867 1.00 0.00 C ATOM 115 CD PRO A 8 2.839 6.089 5.191 1.00 0.00 C ATOM 0 HA PRO A 8 4.693 7.272 2.760 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.917 9.089 3.794 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.383 7.788 2.749 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.083 8.051 5.727 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.064 7.185 4.595 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.041 6.017 6.260 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.236 5.222 4.921 1.00 0.00 H new ATOM 123 N GLY A 9 6.022 9.070 3.785 1.00 0.00 N ATOM 124 CA GLY A 9 7.011 9.993 4.331 1.00 0.00 C ATOM 125 C GLY A 9 7.483 10.951 3.243 1.00 0.00 C ATOM 126 O GLY A 9 7.600 10.534 2.096 1.00 0.00 O ATOM 0 H GLY A 9 5.967 9.099 2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.579 10.554 5.160 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.859 9.437 4.731 1.00 0.00 H new ATOM 130 N GLU A 10 7.789 12.196 3.631 1.00 0.00 N ATOM 131 CA GLU A 10 8.191 13.306 2.750 1.00 0.00 C ATOM 132 C GLU A 10 7.020 13.828 1.905 1.00 0.00 C ATOM 133 O GLU A 10 6.774 13.332 0.813 1.00 0.00 O ATOM 134 CB GLU A 10 9.411 12.924 1.883 1.00 0.00 C ATOM 135 CG GLU A 10 10.150 14.153 1.344 1.00 0.00 C ATOM 136 CD GLU A 10 11.038 14.797 2.410 1.00 0.00 C ATOM 137 OE1 GLU A 10 10.502 15.618 3.185 1.00 0.00 O ATOM 138 OE2 GLU A 10 12.260 14.491 2.413 1.00 0.00 O ATOM 0 H GLU A 10 7.763 12.472 4.613 1.00 0.00 H new ATOM 0 HA GLU A 10 8.498 14.132 3.392 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.099 12.320 2.474 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.081 12.306 1.048 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.761 13.863 0.489 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.425 14.884 0.985 1.00 0.00 H new ATOM 145 N ASP A 11 6.299 14.837 2.415 1.00 0.00 N ATOM 146 CA ASP A 11 5.043 15.343 1.831 1.00 0.00 C ATOM 147 C ASP A 11 4.020 14.212 1.646 1.00 0.00 C ATOM 148 O ASP A 11 3.676 13.840 0.525 1.00 0.00 O ATOM 149 CB ASP A 11 5.327 16.146 0.539 1.00 0.00 C ATOM 150 CG ASP A 11 4.130 16.982 0.045 1.00 0.00 C ATOM 151 OD1 ASP A 11 3.125 17.081 0.793 1.00 0.00 O ATOM 152 OD2 ASP A 11 4.269 17.652 -1.004 1.00 0.00 O ATOM 0 H ASP A 11 6.576 15.335 3.261 1.00 0.00 H new ATOM 0 HA ASP A 11 4.582 16.042 2.529 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.173 16.810 0.715 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.624 15.454 -0.249 1.00 0.00 H new ATOM 157 N ALA A 12 3.499 13.678 2.765 1.00 0.00 N ATOM 158 CA ALA A 12 2.421 12.686 2.798 1.00 0.00 C ATOM 159 C ALA A 12 1.097 13.289 2.305 1.00 0.00 C ATOM 160 O ALA A 12 0.150 13.502 3.072 1.00 0.00 O ATOM 161 CB ALA A 12 2.317 12.098 4.213 1.00 0.00 C ATOM 0 H ALA A 12 3.829 13.935 3.695 1.00 0.00 H new ATOM 0 HA ALA A 12 2.651 11.871 2.112 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.516 11.359 4.242 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.260 11.621 4.479 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.101 12.896 4.924 1.00 0.00 H new ATOM 167 N SER A 13 1.052 13.584 1.004 1.00 0.00 N ATOM 168 CA SER A 13 -0.050 14.174 0.263 1.00 0.00 C ATOM 169 C SER A 13 -1.302 13.263 0.275 1.00 0.00 C ATOM 170 O SER A 13 -1.217 12.096 0.683 1.00 0.00 O ATOM 171 CB SER A 13 0.448 14.481 -1.164 1.00 0.00 C ATOM 172 OG SER A 13 0.071 13.463 -2.081 1.00 0.00 O ATOM 0 H SER A 13 1.852 13.399 0.399 1.00 0.00 H new ATOM 0 HA SER A 13 -0.368 15.102 0.738 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.041 15.437 -1.494 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.533 14.581 -1.157 1.00 0.00 H new ATOM 0 HG SER A 13 0.401 13.690 -2.975 1.00 0.00 H new ATOM 178 N PRO A 14 -2.461 13.727 -0.224 1.00 0.00 N ATOM 179 CA PRO A 14 -3.643 12.878 -0.308 1.00 0.00 C ATOM 180 C PRO A 14 -3.486 11.741 -1.335 1.00 0.00 C ATOM 181 O PRO A 14 -4.203 10.745 -1.258 1.00 0.00 O ATOM 182 CB PRO A 14 -4.792 13.824 -0.647 1.00 0.00 C ATOM 183 CG PRO A 14 -4.145 15.038 -1.314 1.00 0.00 C ATOM 184 CD PRO A 14 -2.681 15.012 -0.871 1.00 0.00 C ATOM 0 HA PRO A 14 -3.824 12.354 0.631 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.509 13.346 -1.315 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.338 14.115 0.251 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.228 14.981 -2.399 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.633 15.963 -1.005 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.016 15.133 -1.726 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.470 15.832 -0.184 1.00 0.00 H new ATOM 192 N GLU A 15 -2.512 11.846 -2.255 1.00 0.00 N ATOM 193 CA GLU A 15 -2.151 10.769 -3.176 1.00 0.00 C ATOM 194 C GLU A 15 -1.368 9.659 -2.455 1.00 0.00 C ATOM 195 O GLU A 15 -1.545 8.481 -2.773 1.00 0.00 O ATOM 196 CB GLU A 15 -1.357 11.342 -4.371 1.00 0.00 C ATOM 197 CG GLU A 15 -2.018 10.954 -5.703 1.00 0.00 C ATOM 198 CD GLU A 15 -1.306 11.548 -6.933 1.00 0.00 C ATOM 199 OE1 GLU A 15 -1.064 12.779 -6.929 1.00 0.00 O ATOM 200 OE2 GLU A 15 -1.039 10.763 -7.878 1.00 0.00 O ATOM 0 H GLU A 15 -1.952 12.690 -2.377 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.065 10.315 -3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.302 12.428 -4.290 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.333 10.968 -4.346 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.033 9.868 -5.790 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.056 11.288 -5.696 1.00 0.00 H new ATOM 207 N GLU A 16 -0.586 10.005 -1.423 1.00 0.00 N ATOM 208 CA GLU A 16 0.162 9.026 -0.626 1.00 0.00 C ATOM 209 C GLU A 16 -0.782 8.072 0.120 1.00 0.00 C ATOM 210 O GLU A 16 -0.464 6.905 0.297 1.00 0.00 O ATOM 211 CB GLU A 16 1.122 9.717 0.366 1.00 0.00 C ATOM 212 CG GLU A 16 2.589 9.315 0.158 1.00 0.00 C ATOM 213 CD GLU A 16 3.396 10.300 -0.695 1.00 0.00 C ATOM 214 OE1 GLU A 16 2.859 10.767 -1.727 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.562 10.524 -0.323 1.00 0.00 O ATOM 0 H GLU A 16 -0.455 10.970 -1.119 1.00 0.00 H new ATOM 0 HA GLU A 16 0.760 8.439 -1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.029 10.798 0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.824 9.469 1.385 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.069 9.217 1.132 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.621 8.333 -0.313 1.00 0.00 H new ATOM 222 N LEU A 17 -1.992 8.506 0.492 1.00 0.00 N ATOM 223 CA LEU A 17 -2.974 7.608 1.104 1.00 0.00 C ATOM 224 C LEU A 17 -3.309 6.407 0.199 1.00 0.00 C ATOM 225 O LEU A 17 -3.442 5.277 0.672 1.00 0.00 O ATOM 226 CB LEU A 17 -4.252 8.398 1.462 1.00 0.00 C ATOM 227 CG LEU A 17 -4.670 8.138 2.922 1.00 0.00 C ATOM 228 CD1 LEU A 17 -3.859 9.023 3.871 1.00 0.00 C ATOM 229 CD2 LEU A 17 -6.179 8.385 3.127 1.00 0.00 C ATOM 0 H LEU A 17 -2.312 9.468 0.380 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.533 7.202 2.014 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.079 9.464 1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.062 8.110 0.791 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.466 7.091 3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.164 8.829 4.899 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.798 8.800 3.759 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.036 10.071 3.631 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.441 8.193 4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.415 9.420 2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.748 7.717 2.480 1.00 0.00 H new ATOM 241 N SER A 18 -3.388 6.643 -1.118 1.00 0.00 N ATOM 242 CA SER A 18 -3.623 5.582 -2.104 1.00 0.00 C ATOM 243 C SER A 18 -2.437 4.626 -2.215 1.00 0.00 C ATOM 244 O SER A 18 -2.617 3.456 -2.554 1.00 0.00 O ATOM 245 CB SER A 18 -3.949 6.185 -3.475 1.00 0.00 C ATOM 246 OG SER A 18 -5.107 6.996 -3.384 1.00 0.00 O ATOM 0 H SER A 18 -3.291 7.572 -1.528 1.00 0.00 H new ATOM 0 HA SER A 18 -4.478 5.003 -1.755 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.106 6.778 -3.830 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.108 5.389 -4.203 1.00 0.00 H new ATOM 0 HG SER A 18 -5.308 7.379 -4.263 1.00 0.00 H new ATOM 252 N ARG A 19 -1.225 5.083 -1.856 1.00 0.00 N ATOM 253 CA ARG A 19 -0.014 4.257 -1.781 1.00 0.00 C ATOM 254 C ARG A 19 -0.088 3.253 -0.628 1.00 0.00 C ATOM 255 O ARG A 19 0.379 2.132 -0.768 1.00 0.00 O ATOM 256 CB ARG A 19 1.238 5.165 -1.705 1.00 0.00 C ATOM 257 CG ARG A 19 1.934 5.324 -0.336 1.00 0.00 C ATOM 258 CD ARG A 19 2.988 4.265 -0.042 1.00 0.00 C ATOM 259 NE ARG A 19 4.254 4.897 0.384 1.00 0.00 N ATOM 260 CZ ARG A 19 5.463 4.484 0.080 1.00 0.00 C ATOM 261 NH1 ARG A 19 5.620 3.460 -0.719 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.517 5.075 0.594 1.00 0.00 N ATOM 0 H ARG A 19 -1.060 6.058 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 19 0.064 3.660 -2.690 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.974 4.780 -2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.952 6.158 -2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.402 6.308 -0.291 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.178 5.295 0.448 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.629 3.594 0.738 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.159 3.658 -0.931 1.00 0.00 H new ATOM 0 HE ARG A 19 4.182 5.730 0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.804 2.984 -1.104 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.558 3.138 -0.956 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.400 5.860 1.234 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.453 4.749 0.353 1.00 0.00 H new ATOM 276 N TYR A 20 -0.702 3.658 0.493 1.00 0.00 N ATOM 277 CA TYR A 20 -0.820 2.858 1.711 1.00 0.00 C ATOM 278 C TYR A 20 -1.790 1.701 1.499 1.00 0.00 C ATOM 279 O TYR A 20 -1.450 0.543 1.730 1.00 0.00 O ATOM 280 CB TYR A 20 -1.273 3.759 2.868 1.00 0.00 C ATOM 281 CG TYR A 20 -1.363 3.042 4.203 1.00 0.00 C ATOM 282 CD1 TYR A 20 -0.236 2.975 5.041 1.00 0.00 C ATOM 283 CD2 TYR A 20 -2.578 2.430 4.595 1.00 0.00 C ATOM 284 CE1 TYR A 20 -0.312 2.301 6.275 1.00 0.00 C ATOM 285 CE2 TYR A 20 -2.656 1.747 5.825 1.00 0.00 C ATOM 286 CZ TYR A 20 -1.518 1.682 6.668 1.00 0.00 C ATOM 287 OH TYR A 20 -1.580 1.024 7.859 1.00 0.00 O ATOM 0 H TYR A 20 -1.140 4.575 0.575 1.00 0.00 H new ATOM 0 HA TYR A 20 0.151 2.430 1.960 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.578 4.593 2.960 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.248 4.182 2.627 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.690 3.441 4.738 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.444 2.487 3.952 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.553 2.258 6.921 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.580 1.275 6.125 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.479 0.655 7.982 1.00 0.00 H new ATOM 297 N TYR A 21 -2.991 2.021 1.002 1.00 0.00 N ATOM 298 CA TYR A 21 -4.023 1.040 0.667 1.00 0.00 C ATOM 299 C TYR A 21 -3.519 0.011 -0.354 1.00 0.00 C ATOM 300 O TYR A 21 -3.703 -1.192 -0.162 1.00 0.00 O ATOM 301 CB TYR A 21 -5.274 1.772 0.149 1.00 0.00 C ATOM 302 CG TYR A 21 -6.253 2.174 1.236 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.895 3.108 2.230 1.00 0.00 C ATOM 304 CD2 TYR A 21 -7.541 1.599 1.250 1.00 0.00 C ATOM 305 CE1 TYR A 21 -6.798 3.429 3.261 1.00 0.00 C ATOM 306 CE2 TYR A 21 -8.458 1.932 2.264 1.00 0.00 C ATOM 307 CZ TYR A 21 -8.075 2.827 3.287 1.00 0.00 C ATOM 308 OH TYR A 21 -8.948 3.087 4.299 1.00 0.00 O ATOM 0 H TYR A 21 -3.274 2.984 0.820 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.281 0.485 1.569 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.961 2.665 -0.391 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.787 1.130 -0.567 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.924 3.579 2.200 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.825 0.899 0.478 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.515 4.133 4.029 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.450 1.505 2.260 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.778 2.587 4.152 1.00 0.00 H new ATOM 318 N ALA A 22 -2.840 0.470 -1.415 1.00 0.00 N ATOM 319 CA ALA A 22 -2.242 -0.422 -2.404 1.00 0.00 C ATOM 320 C ALA A 22 -1.105 -1.260 -1.795 1.00 0.00 C ATOM 321 O ALA A 22 -1.049 -2.474 -2.012 1.00 0.00 O ATOM 322 CB ALA A 22 -1.771 0.402 -3.607 1.00 0.00 C ATOM 0 H ALA A 22 -2.694 1.461 -1.606 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.993 -1.135 -2.744 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.324 -0.260 -4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.622 0.920 -4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.032 1.133 -3.280 1.00 0.00 H new ATOM 328 N SER A 23 -0.227 -0.637 -0.985 1.00 0.00 N ATOM 329 CA SER A 23 0.824 -1.325 -0.232 1.00 0.00 C ATOM 330 C SER A 23 0.252 -2.418 0.668 1.00 0.00 C ATOM 331 O SER A 23 0.837 -3.496 0.670 1.00 0.00 O ATOM 332 CB SER A 23 1.678 -0.333 0.568 1.00 0.00 C ATOM 333 OG SER A 23 2.462 -0.990 1.545 1.00 0.00 O ATOM 0 H SER A 23 -0.233 0.372 -0.838 1.00 0.00 H new ATOM 0 HA SER A 23 1.475 -1.812 -0.958 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.329 0.218 -0.111 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.030 0.398 1.052 1.00 0.00 H new ATOM 0 HG SER A 23 2.473 -0.458 2.368 1.00 0.00 H new ATOM 339 N LEU A 24 -0.870 -2.202 1.370 1.00 0.00 N ATOM 340 CA LEU A 24 -1.523 -3.217 2.211 1.00 0.00 C ATOM 341 C LEU A 24 -1.753 -4.519 1.421 1.00 0.00 C ATOM 342 O LEU A 24 -1.394 -5.609 1.882 1.00 0.00 O ATOM 343 CB LEU A 24 -2.797 -2.619 2.878 1.00 0.00 C ATOM 344 CG LEU A 24 -4.165 -3.214 2.476 1.00 0.00 C ATOM 345 CD1 LEU A 24 -4.422 -4.601 3.088 1.00 0.00 C ATOM 346 CD2 LEU A 24 -5.324 -2.297 2.886 1.00 0.00 C ATOM 0 H LEU A 24 -1.356 -1.305 1.370 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.867 -3.503 3.033 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.690 -2.723 3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.819 -1.551 2.661 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.121 -3.309 1.391 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.399 -4.965 2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.650 -5.294 2.755 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.400 -4.529 4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.269 -2.749 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.314 -2.159 3.967 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.213 -1.330 2.396 1.00 0.00 H new ATOM 358 N ARG A 25 -2.314 -4.404 0.210 1.00 0.00 N ATOM 359 CA ARG A 25 -2.562 -5.542 -0.673 1.00 0.00 C ATOM 360 C ARG A 25 -1.255 -6.119 -1.182 1.00 0.00 C ATOM 361 O ARG A 25 -1.072 -7.336 -1.169 1.00 0.00 O ATOM 362 CB ARG A 25 -3.457 -5.101 -1.843 1.00 0.00 C ATOM 363 CG ARG A 25 -3.999 -6.303 -2.635 1.00 0.00 C ATOM 364 CD ARG A 25 -4.154 -5.940 -4.116 1.00 0.00 C ATOM 365 NE ARG A 25 -5.262 -6.679 -4.753 1.00 0.00 N ATOM 366 CZ ARG A 25 -5.952 -6.293 -5.819 1.00 0.00 C ATOM 367 NH1 ARG A 25 -5.658 -5.187 -6.466 1.00 0.00 N ATOM 368 NH2 ARG A 25 -6.954 -7.018 -6.256 1.00 0.00 N ATOM 0 H ARG A 25 -2.609 -3.510 -0.184 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.074 -6.323 -0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.291 -4.512 -1.460 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.889 -4.453 -2.510 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.322 -7.151 -2.531 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.961 -6.612 -2.227 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.331 -4.869 -4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.224 -6.157 -4.642 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.522 -7.572 -4.334 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.883 -4.603 -6.151 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.204 -4.913 -7.283 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.206 -7.882 -5.776 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.482 -6.718 -7.076 1.00 0.00 H new ATOM 382 N HIS A 26 -0.325 -5.253 -1.600 1.00 0.00 N ATOM 383 CA HIS A 26 1.002 -5.669 -2.048 1.00 0.00 C ATOM 384 C HIS A 26 1.788 -6.410 -0.948 1.00 0.00 C ATOM 385 O HIS A 26 2.554 -7.293 -1.272 1.00 0.00 O ATOM 386 CB HIS A 26 1.772 -4.460 -2.612 1.00 0.00 C ATOM 387 CG HIS A 26 2.587 -4.800 -3.838 1.00 0.00 C ATOM 388 ND1 HIS A 26 2.135 -5.504 -4.931 1.00 0.00 N ATOM 389 CD2 HIS A 26 3.867 -4.422 -4.102 1.00 0.00 C ATOM 390 CE1 HIS A 26 3.132 -5.563 -5.824 1.00 0.00 C ATOM 391 NE2 HIS A 26 4.210 -4.924 -5.363 1.00 0.00 N ATOM 0 H HIS A 26 -0.474 -4.245 -1.636 1.00 0.00 H new ATOM 0 HA HIS A 26 0.877 -6.394 -2.853 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.064 -3.669 -2.861 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.433 -4.065 -1.841 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.505 -3.839 -3.454 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.072 -6.058 -6.782 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.107 -4.822 -5.837 1.00 0.00 H new ATOM 398 N TYR A 27 1.524 -6.109 0.330 1.00 0.00 N ATOM 399 CA TYR A 27 2.061 -6.757 1.512 1.00 0.00 C ATOM 400 C TYR A 27 1.511 -8.173 1.703 1.00 0.00 C ATOM 401 O TYR A 27 2.269 -9.136 1.827 1.00 0.00 O ATOM 402 CB TYR A 27 1.769 -5.898 2.752 1.00 0.00 C ATOM 403 CG TYR A 27 2.848 -5.965 3.800 1.00 0.00 C ATOM 404 CD1 TYR A 27 4.095 -5.358 3.538 1.00 0.00 C ATOM 405 CD2 TYR A 27 2.604 -6.586 5.040 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.097 -5.372 4.521 1.00 0.00 C ATOM 407 CE2 TYR A 27 3.598 -6.587 6.032 1.00 0.00 C ATOM 408 CZ TYR A 27 4.845 -5.977 5.771 1.00 0.00 C ATOM 409 OH TYR A 27 5.784 -5.917 6.751 1.00 0.00 O ATOM 0 H TYR A 27 0.884 -5.352 0.571 1.00 0.00 H new ATOM 0 HA TYR A 27 3.138 -6.852 1.375 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.639 -4.861 2.443 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.826 -6.220 3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.278 -4.884 2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.653 -7.061 5.228 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.058 -4.921 4.321 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.410 -7.051 6.989 1.00 0.00 H new ATOM 0 HH TYR A 27 5.454 -6.381 7.549 1.00 0.00 H new ATOM 419 N LEU A 28 0.183 -8.313 1.675 1.00 0.00 N ATOM 420 CA LEU A 28 -0.489 -9.611 1.659 1.00 0.00 C ATOM 421 C LEU A 28 0.030 -10.470 0.496 1.00 0.00 C ATOM 422 O LEU A 28 0.396 -11.617 0.720 1.00 0.00 O ATOM 423 CB LEU A 28 -2.015 -9.379 1.640 1.00 0.00 C ATOM 424 CG LEU A 28 -2.864 -10.509 1.025 1.00 0.00 C ATOM 425 CD1 LEU A 28 -2.835 -11.809 1.836 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.321 -10.042 0.898 1.00 0.00 C ATOM 0 H LEU A 28 -0.460 -7.521 1.663 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.262 -10.180 2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.350 -9.216 2.664 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.216 -8.460 1.089 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.427 -10.727 0.051 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.454 -12.559 1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.810 -12.173 1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.220 -11.621 2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.922 -10.840 0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.710 -9.791 1.885 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.367 -9.163 0.256 1.00 0.00 H new ATOM 438 N ASN A 29 0.111 -9.917 -0.720 1.00 0.00 N ATOM 439 CA ASN A 29 0.611 -10.631 -1.900 1.00 0.00 C ATOM 440 C ASN A 29 2.127 -10.894 -1.878 1.00 0.00 C ATOM 441 O ASN A 29 2.601 -11.737 -2.635 1.00 0.00 O ATOM 442 CB ASN A 29 0.203 -9.856 -3.169 1.00 0.00 C ATOM 443 CG ASN A 29 -0.756 -10.643 -4.053 1.00 0.00 C ATOM 444 OD1 ASN A 29 -1.844 -11.021 -3.657 1.00 0.00 O ATOM 445 ND2 ASN A 29 -0.387 -10.879 -5.296 1.00 0.00 N ATOM 0 H ASN A 29 -0.170 -8.956 -0.914 1.00 0.00 H new ATOM 0 HA ASN A 29 0.152 -11.620 -1.895 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.264 -8.914 -2.881 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.097 -9.606 -3.741 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.013 -11.379 -5.928 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.524 -10.562 -5.626 1.00 0.00 H new ATOM 452 N LEU A 30 2.883 -10.203 -1.013 1.00 0.00 N ATOM 453 CA LEU A 30 4.317 -10.375 -0.800 1.00 0.00 C ATOM 454 C LEU A 30 4.615 -11.586 0.106 1.00 0.00 C ATOM 455 O LEU A 30 5.573 -12.321 -0.135 1.00 0.00 O ATOM 456 CB LEU A 30 4.886 -9.032 -0.282 1.00 0.00 C ATOM 457 CG LEU A 30 6.114 -9.081 0.651 1.00 0.00 C ATOM 458 CD1 LEU A 30 7.104 -7.967 0.309 1.00 0.00 C ATOM 459 CD2 LEU A 30 5.670 -8.892 2.112 1.00 0.00 C ATOM 0 H LEU A 30 2.487 -9.476 -0.417 1.00 0.00 H new ATOM 0 HA LEU A 30 4.824 -10.616 -1.734 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.148 -8.423 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.086 -8.511 0.244 1.00 0.00 H new ATOM 0 HG LEU A 30 6.594 -10.051 0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.961 -8.023 0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.442 -8.084 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.616 -6.999 0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.542 -8.928 2.765 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.175 -7.927 2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.978 -9.687 2.388 1.00 0.00 H new ATOM 471 N VAL A 31 3.765 -11.823 1.115 1.00 0.00 N ATOM 472 CA VAL A 31 3.886 -12.977 2.027 1.00 0.00 C ATOM 473 C VAL A 31 2.903 -14.100 1.676 1.00 0.00 C ATOM 474 O VAL A 31 3.020 -15.195 2.213 1.00 0.00 O ATOM 475 CB VAL A 31 3.814 -12.477 3.492 1.00 0.00 C ATOM 476 CG1 VAL A 31 3.471 -13.537 4.547 1.00 0.00 C ATOM 477 CG2 VAL A 31 5.155 -11.827 3.889 1.00 0.00 C ATOM 0 H VAL A 31 2.970 -11.219 1.325 1.00 0.00 H new ATOM 0 HA VAL A 31 4.861 -13.448 1.902 1.00 0.00 H new ATOM 0 HB VAL A 31 2.986 -11.769 3.492 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.448 -13.074 5.534 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.495 -13.968 4.326 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.226 -14.323 4.532 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.099 -11.477 4.920 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.956 -12.561 3.798 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.359 -10.983 3.230 1.00 0.00 H new