USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 386 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 164:sc= -0.562 USER MOD Single : A 26 GLN : amide:sc= -1.06 K(o=-1.1,f=-2.8!) USER MOD Single : A 28 LYS NZ :NH3+ 145:sc= -0.416 (180deg=-1.05) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -1.23 K(o=-1.2,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 2.673 -6.678 -9.903 1.00 0.00 N ATOM 81 CA TYR A 7 1.384 -6.624 -9.234 1.00 0.00 C ATOM 82 C TYR A 7 1.154 -5.252 -8.597 1.00 0.00 C ATOM 83 O TYR A 7 1.841 -4.881 -7.647 1.00 0.00 O ATOM 84 CB TYR A 7 1.438 -7.683 -8.131 1.00 0.00 C ATOM 85 CG TYR A 7 1.404 -9.122 -8.647 1.00 0.00 C ATOM 86 CD1 TYR A 7 0.303 -9.580 -9.342 1.00 0.00 C ATOM 87 CD2 TYR A 7 2.474 -9.963 -8.420 1.00 0.00 C ATOM 88 CE1 TYR A 7 0.270 -10.936 -9.828 1.00 0.00 C ATOM 89 CE2 TYR A 7 2.442 -11.318 -8.905 1.00 0.00 C ATOM 90 CZ TYR A 7 1.342 -11.738 -9.586 1.00 0.00 C ATOM 91 OH TYR A 7 1.312 -13.017 -10.045 1.00 0.00 O ATOM 0 HA TYR A 7 0.575 -6.799 -9.943 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.347 -7.539 -7.547 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.597 -7.531 -7.454 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.534 -8.922 -9.522 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.336 -9.604 -7.878 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.586 -11.307 -10.372 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.273 -11.986 -8.732 1.00 0.00 H new ATOM 0 HH TYR A 7 2.145 -13.472 -9.800 1.00 0.00 H new ATOM 101 N PRO A 8 0.158 -4.517 -9.161 1.00 0.00 N ATOM 102 CA PRO A 8 -0.172 -3.194 -8.659 1.00 0.00 C ATOM 103 C PRO A 8 -0.940 -3.284 -7.338 1.00 0.00 C ATOM 104 O PRO A 8 -1.747 -4.192 -7.146 1.00 0.00 O ATOM 105 CB PRO A 8 -0.977 -2.541 -9.770 1.00 0.00 C ATOM 106 CG PRO A 8 -1.463 -3.677 -10.656 1.00 0.00 C ATOM 107 CD PRO A 8 -0.677 -4.924 -10.287 1.00 0.00 C ATOM 0 HA PRO A 8 0.712 -2.601 -8.424 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.816 -1.976 -9.364 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.364 -1.839 -10.336 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.531 -3.843 -10.513 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.316 -3.431 -11.708 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.341 -5.743 -10.012 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.071 -5.272 -11.124 1.00 0.00 H new ATOM 115 N ALA A 9 -0.659 -2.331 -6.462 1.00 0.00 N ATOM 116 CA ALA A 9 -1.313 -2.291 -5.164 1.00 0.00 C ATOM 117 C ALA A 9 -1.857 -0.884 -4.916 1.00 0.00 C ATOM 118 O ALA A 9 -1.171 0.104 -5.168 1.00 0.00 O ATOM 119 CB ALA A 9 -0.328 -2.736 -4.082 1.00 0.00 C ATOM 0 H ALA A 9 0.012 -1.581 -6.625 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.157 -2.980 -5.138 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.818 -2.706 -3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.005 -3.753 -4.289 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.532 -2.067 -4.076 1.00 0.00 H new ATOM 125 N GLU A 10 -3.086 -0.838 -4.422 1.00 0.00 N ATOM 126 CA GLU A 10 -3.730 0.433 -4.135 1.00 0.00 C ATOM 127 C GLU A 10 -3.964 0.583 -2.631 1.00 0.00 C ATOM 128 O GLU A 10 -4.585 -0.277 -2.007 1.00 0.00 O ATOM 129 CB GLU A 10 -5.042 0.569 -4.910 1.00 0.00 C ATOM 130 CG GLU A 10 -5.500 2.028 -4.960 1.00 0.00 C ATOM 131 CD GLU A 10 -7.027 2.124 -4.977 1.00 0.00 C ATOM 132 OE1 GLU A 10 -7.655 2.213 -3.913 1.00 0.00 O ATOM 133 OE2 GLU A 10 -7.561 2.104 -6.152 1.00 0.00 O ATOM 0 H GLU A 10 -3.653 -1.660 -4.213 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.068 1.235 -4.461 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.911 0.190 -5.924 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.812 -0.042 -4.439 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.108 2.566 -4.097 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.092 2.511 -5.848 1.00 0.00 H new ATOM 141 N VAL A 11 -3.454 1.680 -2.091 1.00 0.00 N ATOM 142 CA VAL A 11 -3.600 1.953 -0.672 1.00 0.00 C ATOM 143 C VAL A 11 -5.073 1.823 -0.280 1.00 0.00 C ATOM 144 O VAL A 11 -5.950 2.344 -0.967 1.00 0.00 O ATOM 145 CB VAL A 11 -3.011 3.326 -0.339 1.00 0.00 C ATOM 146 CG1 VAL A 11 -3.271 3.694 1.123 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.516 3.373 -0.659 1.00 0.00 C ATOM 0 H VAL A 11 -2.939 2.390 -2.611 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.042 1.224 -0.084 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.511 4.066 -0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.842 4.674 1.333 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.345 3.721 1.306 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.811 2.950 1.773 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.122 4.359 -0.413 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.994 2.617 -0.072 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.365 3.176 -1.720 1.00 0.00 H new ATOM 157 N ILE A 12 -5.300 1.126 0.824 1.00 0.00 N ATOM 158 CA ILE A 12 -6.653 0.922 1.315 1.00 0.00 C ATOM 159 C ILE A 12 -6.816 1.636 2.658 1.00 0.00 C ATOM 160 O ILE A 12 -7.884 2.167 2.957 1.00 0.00 O ATOM 161 CB ILE A 12 -6.983 -0.571 1.368 1.00 0.00 C ATOM 162 CG1 ILE A 12 -5.939 -1.336 2.184 1.00 0.00 C ATOM 163 CG2 ILE A 12 -7.145 -1.147 -0.040 1.00 0.00 C ATOM 164 CD1 ILE A 12 -6.602 -2.165 3.285 1.00 0.00 C ATOM 0 H ILE A 12 -4.570 0.696 1.392 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.378 1.361 0.630 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.939 -0.691 1.877 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.367 -1.990 1.526 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.233 -0.634 2.628 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.379 -2.209 0.026 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.954 -0.629 -0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.217 -1.014 -0.597 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -5.837 -2.698 3.849 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.154 -1.505 3.955 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.289 -2.883 2.836 1.00 0.00 H new ATOM 176 N GLU A 13 -5.741 1.625 3.433 1.00 0.00 N ATOM 177 CA GLU A 13 -5.752 2.266 4.737 1.00 0.00 C ATOM 178 C GLU A 13 -4.321 2.485 5.232 1.00 0.00 C ATOM 179 O GLU A 13 -3.446 1.652 5.003 1.00 0.00 O ATOM 180 CB GLU A 13 -6.561 1.445 5.743 1.00 0.00 C ATOM 181 CG GLU A 13 -6.523 2.088 7.131 1.00 0.00 C ATOM 182 CD GLU A 13 -7.085 3.511 7.093 1.00 0.00 C ATOM 183 OE1 GLU A 13 -6.373 4.468 7.431 1.00 0.00 O ATOM 184 OE2 GLU A 13 -8.307 3.603 6.692 1.00 0.00 O ATOM 0 H GLU A 13 -4.857 1.182 3.183 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.235 3.239 4.639 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.594 1.363 5.404 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.162 0.432 5.796 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.100 1.484 7.831 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.497 2.108 7.498 1.00 0.00 H new ATOM 192 N ILE A 14 -4.127 3.611 5.903 1.00 0.00 N ATOM 193 CA ILE A 14 -2.818 3.951 6.432 1.00 0.00 C ATOM 194 C ILE A 14 -2.749 3.548 7.907 1.00 0.00 C ATOM 195 O ILE A 14 -3.715 3.723 8.648 1.00 0.00 O ATOM 196 CB ILE A 14 -2.505 5.427 6.183 1.00 0.00 C ATOM 197 CG1 ILE A 14 -2.686 5.784 4.706 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.108 5.786 6.693 1.00 0.00 C ATOM 199 CD1 ILE A 14 -3.055 7.260 4.540 1.00 0.00 C ATOM 0 H ILE A 14 -4.855 4.300 6.092 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.040 3.393 5.911 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.217 6.027 6.749 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.766 5.572 4.162 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.466 5.159 4.270 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.911 6.841 6.503 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.051 5.593 7.764 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.365 5.180 6.175 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.178 7.487 3.481 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.988 7.463 5.065 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.262 7.882 4.955 1.00 0.00 H new ATOM 211 N ILE A 15 -1.596 3.018 8.290 1.00 0.00 N ATOM 212 CA ILE A 15 -1.389 2.590 9.663 1.00 0.00 C ATOM 213 C ILE A 15 -0.718 3.717 10.449 1.00 0.00 C ATOM 214 O ILE A 15 -1.387 4.468 11.157 1.00 0.00 O ATOM 215 CB ILE A 15 -0.616 1.269 9.701 1.00 0.00 C ATOM 216 CG1 ILE A 15 -1.365 0.174 8.938 1.00 0.00 C ATOM 217 CG2 ILE A 15 -0.308 0.856 11.141 1.00 0.00 C ATOM 218 CD1 ILE A 15 -0.390 -0.855 8.360 1.00 0.00 C ATOM 0 H ILE A 15 -0.796 2.875 7.673 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.345 2.389 10.147 1.00 0.00 H new ATOM 0 HB ILE A 15 0.339 1.417 9.197 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.070 -0.322 9.605 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.948 0.620 8.133 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.242 -0.085 11.140 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.295 1.628 11.620 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.241 0.731 11.691 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.947 -1.622 7.823 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.298 -0.360 7.675 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.174 -1.317 9.170 1.00 0.00 H new ATOM 230 N GLY A 16 0.595 3.802 10.296 1.00 0.00 N ATOM 231 CA GLY A 16 1.364 4.826 10.982 1.00 0.00 C ATOM 232 C GLY A 16 2.849 4.725 10.630 1.00 0.00 C ATOM 233 O GLY A 16 3.226 3.993 9.717 1.00 0.00 O ATOM 0 H GLY A 16 1.146 3.178 9.707 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.988 5.812 10.709 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.234 4.723 12.059 1.00 0.00 H new ATOM 237 N ARG A 17 3.653 5.473 11.372 1.00 0.00 N ATOM 238 CA ARG A 17 5.089 5.477 11.150 1.00 0.00 C ATOM 239 C ARG A 17 5.791 4.608 12.196 1.00 0.00 C ATOM 240 O ARG A 17 5.174 4.186 13.172 1.00 0.00 O ATOM 241 CB ARG A 17 5.652 6.898 11.216 1.00 0.00 C ATOM 242 CG ARG A 17 5.173 7.734 10.027 1.00 0.00 C ATOM 243 CD ARG A 17 6.175 8.841 9.696 1.00 0.00 C ATOM 244 NE ARG A 17 5.811 10.084 10.412 1.00 0.00 N ATOM 245 CZ ARG A 17 4.773 10.877 10.070 1.00 0.00 C ATOM 246 NH1 ARG A 17 3.986 10.562 9.019 1.00 0.00 N ATOM 247 NH2 ARG A 17 4.538 11.965 10.780 1.00 0.00 N ATOM 0 H ARG A 17 3.337 6.081 12.128 1.00 0.00 H new ATOM 0 HA ARG A 17 5.272 5.072 10.155 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.342 7.373 12.147 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.741 6.861 11.224 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.036 7.091 9.158 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.202 8.174 10.255 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.180 8.529 9.979 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.188 9.021 8.621 1.00 0.00 H new ATOM 0 HE ARG A 17 6.379 10.359 11.213 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.173 9.719 8.476 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.204 11.167 8.768 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.136 12.196 11.573 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.758 12.575 10.535 1.00 0.00 H new ATOM 329 N VAL A 24 9.783 6.061 8.976 1.00 0.00 N ATOM 330 CA VAL A 24 9.054 4.948 8.391 1.00 0.00 C ATOM 331 C VAL A 24 7.562 5.285 8.355 1.00 0.00 C ATOM 332 O VAL A 24 7.064 6.009 9.216 1.00 0.00 O ATOM 333 CB VAL A 24 9.358 3.662 9.160 1.00 0.00 C ATOM 334 CG1 VAL A 24 8.605 2.473 8.559 1.00 0.00 C ATOM 335 CG2 VAL A 24 10.863 3.391 9.203 1.00 0.00 C ATOM 0 HA VAL A 24 9.374 4.779 7.363 1.00 0.00 H new ATOM 0 HB VAL A 24 9.012 3.795 10.185 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.839 1.571 9.124 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.532 2.661 8.604 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.907 2.339 7.520 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.051 2.471 9.756 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.243 3.288 8.187 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.368 4.221 9.697 1.00 0.00 H new ATOM 345 N THR A 25 6.890 4.744 7.349 1.00 0.00 N ATOM 346 CA THR A 25 5.465 4.977 7.190 1.00 0.00 C ATOM 347 C THR A 25 4.767 3.705 6.703 1.00 0.00 C ATOM 348 O THR A 25 4.758 3.417 5.507 1.00 0.00 O ATOM 349 CB THR A 25 5.284 6.168 6.247 1.00 0.00 C ATOM 350 OG1 THR A 25 5.719 7.287 7.015 1.00 0.00 O ATOM 351 CG2 THR A 25 3.812 6.466 5.955 1.00 0.00 C ATOM 0 H THR A 25 7.306 4.145 6.636 1.00 0.00 H new ATOM 0 HA THR A 25 4.996 5.223 8.143 1.00 0.00 H new ATOM 0 HB THR A 25 5.807 5.972 5.311 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.888 8.047 6.419 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.740 7.320 5.281 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.350 5.596 5.488 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.295 6.695 6.887 1.00 0.00 H new ATOM 359 N GLN A 26 4.199 2.979 7.654 1.00 0.00 N ATOM 360 CA GLN A 26 3.501 1.745 7.337 1.00 0.00 C ATOM 361 C GLN A 26 2.113 2.051 6.770 1.00 0.00 C ATOM 362 O GLN A 26 1.427 2.951 7.250 1.00 0.00 O ATOM 363 CB GLN A 26 3.403 0.838 8.566 1.00 0.00 C ATOM 364 CG GLN A 26 4.080 -0.509 8.308 1.00 0.00 C ATOM 365 CD GLN A 26 3.298 -1.650 8.964 1.00 0.00 C ATOM 366 OE1 GLN A 26 2.367 -2.202 8.401 1.00 0.00 O ATOM 367 NE2 GLN A 26 3.726 -1.969 10.182 1.00 0.00 N ATOM 0 H GLN A 26 4.208 3.222 8.645 1.00 0.00 H new ATOM 0 HA GLN A 26 4.073 1.212 6.578 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.871 1.326 9.421 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.356 0.679 8.823 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.153 -0.684 7.235 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.098 -0.489 8.698 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.512 -1.466 10.595 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.269 -2.717 10.704 1.00 0.00 H new ATOM 376 N VAL A 27 1.741 1.284 5.755 1.00 0.00 N ATOM 377 CA VAL A 27 0.447 1.461 5.118 1.00 0.00 C ATOM 378 C VAL A 27 0.000 0.134 4.503 1.00 0.00 C ATOM 379 O VAL A 27 0.830 -0.674 4.090 1.00 0.00 O ATOM 380 CB VAL A 27 0.519 2.599 4.097 1.00 0.00 C ATOM 381 CG1 VAL A 27 1.635 2.353 3.079 1.00 0.00 C ATOM 382 CG2 VAL A 27 -0.827 2.795 3.398 1.00 0.00 C ATOM 0 H VAL A 27 2.313 0.539 5.358 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.305 1.748 5.853 1.00 0.00 H new ATOM 0 HB VAL A 27 0.753 3.517 4.636 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.664 3.176 2.365 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.592 2.287 3.597 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.445 1.420 2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.748 3.609 2.678 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.104 1.878 2.879 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.589 3.038 4.138 1.00 0.00 H new ATOM 392 N LYS A 28 -1.311 -0.050 4.463 1.00 0.00 N ATOM 393 CA LYS A 28 -1.880 -1.266 3.906 1.00 0.00 C ATOM 394 C LYS A 28 -2.231 -1.033 2.435 1.00 0.00 C ATOM 395 O LYS A 28 -2.850 -0.025 2.093 1.00 0.00 O ATOM 396 CB LYS A 28 -3.062 -1.742 4.752 1.00 0.00 C ATOM 397 CG LYS A 28 -2.646 -2.882 5.683 1.00 0.00 C ATOM 398 CD LYS A 28 -3.864 -3.490 6.383 1.00 0.00 C ATOM 399 CE LYS A 28 -4.407 -2.544 7.456 1.00 0.00 C ATOM 400 NZ LYS A 28 -3.525 -2.545 8.644 1.00 0.00 N ATOM 0 H LYS A 28 -1.996 0.623 4.807 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.151 -2.075 3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.451 -0.911 5.340 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.869 -2.076 4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.128 -3.652 5.112 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.942 -2.510 6.428 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.643 -3.699 5.650 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.590 -4.442 6.837 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.483 -1.534 7.053 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.413 -2.850 7.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.504 -1.593 9.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.888 -3.222 9.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.563 -2.821 8.362 1.00 0.00 H new ATOM 413 N VAL A 29 -1.820 -1.979 1.604 1.00 0.00 N ATOM 414 CA VAL A 29 -2.083 -1.888 0.178 1.00 0.00 C ATOM 415 C VAL A 29 -2.864 -3.125 -0.271 1.00 0.00 C ATOM 416 O VAL A 29 -2.594 -4.234 0.186 1.00 0.00 O ATOM 417 CB VAL A 29 -0.769 -1.700 -0.586 1.00 0.00 C ATOM 418 CG1 VAL A 29 0.028 -0.522 -0.023 1.00 0.00 C ATOM 419 CG2 VAL A 29 0.063 -2.985 -0.569 1.00 0.00 C ATOM 0 H VAL A 29 -1.307 -2.812 1.891 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.699 -1.016 -0.042 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.013 -1.473 -1.624 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.956 -0.410 -0.583 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.561 0.391 -0.111 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.257 -0.706 1.027 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.991 -2.825 -1.118 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.293 -3.256 0.461 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.502 -3.790 -1.038 1.00 0.00 H new ATOM 429 N ARG A 30 -3.816 -2.892 -1.162 1.00 0.00 N ATOM 430 CA ARG A 30 -4.638 -3.973 -1.679 1.00 0.00 C ATOM 431 C ARG A 30 -4.244 -4.297 -3.121 1.00 0.00 C ATOM 432 O ARG A 30 -3.849 -3.409 -3.874 1.00 0.00 O ATOM 433 CB ARG A 30 -6.123 -3.606 -1.633 1.00 0.00 C ATOM 434 CG ARG A 30 -6.980 -4.706 -2.264 1.00 0.00 C ATOM 435 CD ARG A 30 -8.428 -4.618 -1.780 1.00 0.00 C ATOM 436 NE ARG A 30 -9.163 -3.601 -2.565 1.00 0.00 N ATOM 437 CZ ARG A 30 -10.245 -2.931 -2.112 1.00 0.00 C ATOM 438 NH1 ARG A 30 -10.727 -3.167 -0.873 1.00 0.00 N ATOM 439 NH2 ARG A 30 -10.824 -2.044 -2.898 1.00 0.00 N ATOM 0 H ARG A 30 -4.037 -1.970 -1.539 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.472 -4.847 -1.049 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.430 -3.449 -0.599 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.285 -2.666 -2.160 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.950 -4.618 -3.350 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.567 -5.683 -2.012 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.914 -5.589 -1.881 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.451 -4.359 -0.721 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.832 -3.393 -3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.274 -3.855 -0.272 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.544 -2.657 -0.538 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.454 -1.872 -3.833 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.642 -1.530 -2.571 1.00 0.00 H new ATOM 452 N ILE A 31 -4.367 -5.571 -3.462 1.00 0.00 N ATOM 453 CA ILE A 31 -4.029 -6.023 -4.801 1.00 0.00 C ATOM 454 C ILE A 31 -5.133 -5.597 -5.772 1.00 0.00 C ATOM 455 O ILE A 31 -6.177 -6.241 -5.851 1.00 0.00 O ATOM 456 CB ILE A 31 -3.755 -7.528 -4.805 1.00 0.00 C ATOM 457 CG1 ILE A 31 -2.448 -7.850 -4.075 1.00 0.00 C ATOM 458 CG2 ILE A 31 -3.766 -8.084 -6.231 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.264 -7.846 -5.044 1.00 0.00 C ATOM 0 H ILE A 31 -4.696 -6.305 -2.834 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.106 -5.553 -5.140 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.559 -8.022 -4.260 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.279 -7.118 -3.285 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.526 -8.825 -3.595 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.569 -9.156 -6.205 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.741 -7.905 -6.684 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.996 -7.587 -6.821 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.348 -8.077 -4.500 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.425 -8.596 -5.819 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.174 -6.862 -5.504 1.00 0.00 H new ATOM 471 N LEU A 32 -4.862 -4.515 -6.487 1.00 0.00 N ATOM 472 CA LEU A 32 -5.818 -3.995 -7.449 1.00 0.00 C ATOM 473 C LEU A 32 -6.225 -5.113 -8.412 1.00 0.00 C ATOM 474 O LEU A 32 -7.393 -5.225 -8.780 1.00 0.00 O ATOM 475 CB LEU A 32 -5.255 -2.756 -8.148 1.00 0.00 C ATOM 476 CG LEU A 32 -6.071 -1.471 -7.995 1.00 0.00 C ATOM 477 CD1 LEU A 32 -5.446 -0.326 -8.796 1.00 0.00 C ATOM 478 CD2 LEU A 32 -7.536 -1.702 -8.373 1.00 0.00 C ATOM 0 H LEU A 32 -3.994 -3.984 -6.419 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.725 -3.663 -6.944 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.251 -2.573 -7.766 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.157 -2.976 -9.211 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.052 -1.178 -6.945 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.045 0.576 -8.670 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.433 -0.142 -8.437 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.414 -0.596 -9.852 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.093 -0.773 -8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.596 -2.032 -9.410 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.963 -2.466 -7.723 1.00 0.00 H new ATOM 490 N GLU A 33 -5.239 -5.911 -8.792 1.00 0.00 N ATOM 491 CA GLU A 33 -5.479 -7.016 -9.705 1.00 0.00 C ATOM 492 C GLU A 33 -4.244 -7.915 -9.786 1.00 0.00 C ATOM 493 O GLU A 33 -3.187 -7.575 -9.256 1.00 0.00 O ATOM 494 CB GLU A 33 -5.878 -6.505 -11.091 1.00 0.00 C ATOM 495 CG GLU A 33 -7.209 -7.114 -11.537 1.00 0.00 C ATOM 496 CD GLU A 33 -7.180 -7.464 -13.026 1.00 0.00 C ATOM 497 OE1 GLU A 33 -7.103 -6.562 -13.874 1.00 0.00 O ATOM 498 OE2 GLU A 33 -7.238 -8.725 -13.291 1.00 0.00 O ATOM 0 H GLU A 33 -4.271 -5.815 -8.484 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.310 -7.607 -9.319 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.959 -5.418 -11.072 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -5.100 -6.754 -11.812 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -7.417 -8.011 -10.953 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.019 -6.411 -11.341 1.00 0.00 H new ATOM 506 N GLY A 34 -4.418 -9.046 -10.456 1.00 0.00 N ATOM 507 CA GLY A 34 -3.330 -9.997 -10.613 1.00 0.00 C ATOM 508 C GLY A 34 -3.686 -11.345 -9.983 1.00 0.00 C ATOM 509 O GLY A 34 -2.845 -11.976 -9.344 1.00 0.00 O ATOM 0 H GLY A 34 -5.295 -9.325 -10.896 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.111 -10.133 -11.672 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.427 -9.602 -10.149 1.00 0.00 H new ATOM 513 N ARG A 35 -4.931 -11.747 -10.186 1.00 0.00 N ATOM 514 CA ARG A 35 -5.408 -13.008 -9.645 1.00 0.00 C ATOM 515 C ARG A 35 -5.865 -12.827 -8.197 1.00 0.00 C ATOM 516 O ARG A 35 -6.946 -13.280 -7.822 1.00 0.00 O ATOM 517 CB ARG A 35 -4.314 -14.078 -9.697 1.00 0.00 C ATOM 518 CG ARG A 35 -4.916 -15.468 -9.908 1.00 0.00 C ATOM 519 CD ARG A 35 -5.665 -15.938 -8.660 1.00 0.00 C ATOM 520 NE ARG A 35 -5.772 -17.414 -8.658 1.00 0.00 N ATOM 521 CZ ARG A 35 -4.719 -18.249 -8.525 1.00 0.00 C ATOM 522 NH1 ARG A 35 -3.470 -17.758 -8.380 1.00 0.00 N ATOM 523 NH2 ARG A 35 -4.931 -19.552 -8.538 1.00 0.00 N ATOM 0 H ARG A 35 -5.625 -11.222 -10.718 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.250 -13.333 -10.256 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.618 -13.853 -10.505 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.741 -14.063 -8.770 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.597 -15.448 -10.759 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.125 -16.178 -10.150 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.142 -15.602 -7.764 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.660 -15.493 -8.634 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.699 -17.826 -8.764 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.316 -16.750 -8.370 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.680 -18.395 -8.280 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.879 -19.913 -8.647 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.147 -20.197 -8.439 1.00 0.00 H new ATOM 536 N ASP A 36 -5.021 -12.163 -7.421 1.00 0.00 N ATOM 537 CA ASP A 36 -5.325 -11.916 -6.022 1.00 0.00 C ATOM 538 C ASP A 36 -6.020 -10.560 -5.888 1.00 0.00 C ATOM 539 O ASP A 36 -5.883 -9.885 -4.868 1.00 0.00 O ATOM 540 CB ASP A 36 -4.049 -11.879 -5.179 1.00 0.00 C ATOM 541 CG ASP A 36 -3.301 -13.210 -5.079 1.00 0.00 C ATOM 542 OD1 ASP A 36 -3.903 -14.264 -4.827 1.00 0.00 O ATOM 543 OD2 ASP A 36 -2.028 -13.136 -5.275 1.00 0.00 O ATOM 0 H ASP A 36 -4.126 -11.788 -7.735 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.967 -12.723 -5.669 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.376 -11.132 -5.599 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.306 -11.547 -4.173 1.00 0.00 H new ATOM 549 N LYS A 37 -6.751 -10.200 -6.932 1.00 0.00 N ATOM 550 CA LYS A 37 -7.469 -8.936 -6.943 1.00 0.00 C ATOM 551 C LYS A 37 -8.303 -8.816 -5.666 1.00 0.00 C ATOM 552 O LYS A 37 -9.467 -9.210 -5.643 1.00 0.00 O ATOM 553 CB LYS A 37 -8.287 -8.795 -8.229 1.00 0.00 C ATOM 554 CG LYS A 37 -9.510 -9.716 -8.202 1.00 0.00 C ATOM 555 CD LYS A 37 -9.915 -10.131 -9.619 1.00 0.00 C ATOM 556 CE LYS A 37 -10.158 -11.639 -9.699 1.00 0.00 C ATOM 557 NZ LYS A 37 -9.007 -12.316 -10.336 1.00 0.00 N ATOM 0 H LYS A 37 -6.862 -10.761 -7.777 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.769 -8.101 -6.945 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.608 -7.760 -8.349 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.664 -9.037 -9.090 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.289 -10.603 -7.609 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.342 -9.207 -7.716 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.818 -9.597 -9.914 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.133 -9.847 -10.323 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.316 -12.041 -8.698 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.065 -11.837 -10.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.188 -13.339 -10.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.874 -11.944 -11.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.148 -12.142 -9.776 1.00 0.00 H new ATOM 570 N GLY A 38 -7.674 -8.269 -4.636 1.00 0.00 N ATOM 571 CA GLY A 38 -8.344 -8.093 -3.360 1.00 0.00 C ATOM 572 C GLY A 38 -7.378 -8.329 -2.196 1.00 0.00 C ATOM 573 O GLY A 38 -7.508 -7.711 -1.141 1.00 0.00 O ATOM 0 H GLY A 38 -6.708 -7.942 -4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.756 -7.086 -3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.183 -8.785 -3.287 1.00 0.00 H new ATOM 577 N ARG A 39 -6.430 -9.226 -2.428 1.00 0.00 N ATOM 578 CA ARG A 39 -5.443 -9.551 -1.414 1.00 0.00 C ATOM 579 C ARG A 39 -4.820 -8.274 -0.849 1.00 0.00 C ATOM 580 O ARG A 39 -4.218 -7.494 -1.586 1.00 0.00 O ATOM 581 CB ARG A 39 -4.337 -10.440 -1.987 1.00 0.00 C ATOM 582 CG ARG A 39 -3.184 -10.590 -0.992 1.00 0.00 C ATOM 583 CD ARG A 39 -2.380 -11.862 -1.272 1.00 0.00 C ATOM 584 NE ARG A 39 -3.233 -13.054 -1.069 1.00 0.00 N ATOM 585 CZ ARG A 39 -2.789 -14.326 -1.159 1.00 0.00 C ATOM 586 NH1 ARG A 39 -1.495 -14.581 -1.448 1.00 0.00 N ATOM 587 NH2 ARG A 39 -3.638 -15.316 -0.959 1.00 0.00 N ATOM 0 H ARG A 39 -6.325 -9.738 -3.304 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.953 -10.093 -0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.743 -11.422 -2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.966 -10.011 -2.918 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.529 -9.721 -1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.577 -10.620 0.024 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.001 -11.845 -2.294 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.514 -11.908 -0.612 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.217 -12.906 -0.847 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.845 -13.810 -1.600 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.168 -15.545 -1.514 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.614 -15.115 -0.740 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.319 -16.283 -1.023 1.00 0.00 H new ATOM 600 N VAL A 40 -4.986 -8.097 0.453 1.00 0.00 N ATOM 601 CA VAL A 40 -4.447 -6.927 1.125 1.00 0.00 C ATOM 602 C VAL A 40 -3.225 -7.335 1.950 1.00 0.00 C ATOM 603 O VAL A 40 -3.158 -8.456 2.453 1.00 0.00 O ATOM 604 CB VAL A 40 -5.538 -6.256 1.962 1.00 0.00 C ATOM 605 CG1 VAL A 40 -5.901 -7.113 3.177 1.00 0.00 C ATOM 606 CG2 VAL A 40 -5.113 -4.850 2.391 1.00 0.00 C ATOM 0 H VAL A 40 -5.487 -8.745 1.061 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.114 -6.188 0.397 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.428 -6.162 1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -6.678 -6.614 3.755 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -6.265 -8.084 2.842 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.018 -7.252 3.801 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -5.906 -4.395 2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -4.203 -4.911 2.988 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.927 -4.241 1.507 1.00 0.00 H new ATOM 616 N ILE A 41 -2.290 -6.404 2.065 1.00 0.00 N ATOM 617 CA ILE A 41 -1.075 -6.652 2.821 1.00 0.00 C ATOM 618 C ILE A 41 -0.613 -5.350 3.479 1.00 0.00 C ATOM 619 O ILE A 41 -1.182 -4.289 3.230 1.00 0.00 O ATOM 620 CB ILE A 41 -0.014 -7.302 1.930 1.00 0.00 C ATOM 621 CG1 ILE A 41 0.452 -6.335 0.839 1.00 0.00 C ATOM 622 CG2 ILE A 41 -0.520 -8.623 1.348 1.00 0.00 C ATOM 623 CD1 ILE A 41 1.803 -6.767 0.265 1.00 0.00 C ATOM 0 H ILE A 41 -2.350 -5.476 1.647 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.264 -7.364 3.624 1.00 0.00 H new ATOM 0 HB ILE A 41 0.854 -7.535 2.547 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.290 -6.295 0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.532 -5.329 1.250 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.254 -9.063 0.719 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.762 -9.309 2.160 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.413 -8.439 0.750 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.112 -6.063 -0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.548 -6.782 1.060 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.713 -7.764 -0.167 1.00 0.00 H new ATOM 635 N ARG A 42 0.415 -5.475 4.305 1.00 0.00 N ATOM 636 CA ARG A 42 0.961 -4.321 5.000 1.00 0.00 C ATOM 637 C ARG A 42 2.332 -3.958 4.430 1.00 0.00 C ATOM 638 O ARG A 42 3.334 -4.589 4.763 1.00 0.00 O ATOM 639 CB ARG A 42 1.095 -4.594 6.500 1.00 0.00 C ATOM 640 CG ARG A 42 -0.253 -4.984 7.109 1.00 0.00 C ATOM 641 CD ARG A 42 -0.476 -6.496 7.028 1.00 0.00 C ATOM 642 NE ARG A 42 -1.176 -6.970 8.244 1.00 0.00 N ATOM 643 CZ ARG A 42 -0.573 -7.166 9.435 1.00 0.00 C ATOM 644 NH1 ARG A 42 0.747 -6.930 9.583 1.00 0.00 N ATOM 645 NH2 ARG A 42 -1.296 -7.592 10.455 1.00 0.00 N ATOM 0 H ARG A 42 0.884 -6.357 4.509 1.00 0.00 H new ATOM 0 HA ARG A 42 0.272 -3.489 4.854 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.817 -5.394 6.665 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.482 -3.707 7.002 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.292 -4.663 8.150 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.056 -4.466 6.585 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.063 -6.738 6.142 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.481 -7.008 6.926 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.176 -7.160 8.177 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.298 -6.600 8.791 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.194 -7.081 10.487 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.294 -7.767 10.335 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.857 -7.746 11.363 1.00 0.00 H new ATOM 658 N ARG A 43 2.334 -2.940 3.581 1.00 0.00 N ATOM 659 CA ARG A 43 3.567 -2.484 2.962 1.00 0.00 C ATOM 660 C ARG A 43 4.114 -1.263 3.704 1.00 0.00 C ATOM 661 O ARG A 43 3.398 -0.284 3.906 1.00 0.00 O ATOM 662 CB ARG A 43 3.344 -2.122 1.492 1.00 0.00 C ATOM 663 CG ARG A 43 4.163 -3.030 0.573 1.00 0.00 C ATOM 664 CD ARG A 43 5.533 -2.418 0.276 1.00 0.00 C ATOM 665 NE ARG A 43 6.043 -2.921 -1.019 1.00 0.00 N ATOM 666 CZ ARG A 43 7.215 -2.540 -1.571 1.00 0.00 C ATOM 667 NH1 ARG A 43 8.010 -1.648 -0.944 1.00 0.00 N ATOM 668 NH2 ARG A 43 7.571 -3.054 -2.733 1.00 0.00 N ATOM 0 H ARG A 43 1.501 -2.418 3.308 1.00 0.00 H new ATOM 0 HA ARG A 43 4.288 -3.300 3.018 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.285 -2.212 1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.623 -1.082 1.324 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.291 -4.006 1.040 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.623 -3.191 -0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.456 -1.331 0.248 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.233 -2.668 1.073 1.00 0.00 H new ATOM 0 HE ARG A 43 5.473 -3.598 -1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.727 -1.256 -0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.894 -1.366 -1.368 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.964 -3.728 -3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.453 -2.777 -3.164 1.00 0.00 H new ATOM 681 N ASN A 44 5.379 -1.361 4.087 1.00 0.00 N ATOM 682 CA ASN A 44 6.030 -0.276 4.802 1.00 0.00 C ATOM 683 C ASN A 44 6.895 0.525 3.827 1.00 0.00 C ATOM 684 O ASN A 44 7.731 -0.042 3.124 1.00 0.00 O ATOM 685 CB ASN A 44 6.938 -0.814 5.909 1.00 0.00 C ATOM 686 CG ASN A 44 8.135 -1.563 5.320 1.00 0.00 C ATOM 687 OD1 ASN A 44 9.138 -0.983 4.941 1.00 0.00 O ATOM 688 ND2 ASN A 44 7.973 -2.882 5.265 1.00 0.00 N ATOM 0 H ASN A 44 5.970 -2.174 3.916 1.00 0.00 H new ATOM 0 HA ASN A 44 5.255 0.350 5.244 1.00 0.00 H new ATOM 0 HB2 ASN A 44 7.290 0.011 6.529 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.370 -1.481 6.558 1.00 0.00 H new ATOM 0 HD21 ASN A 44 8.715 -3.472 4.888 1.00 0.00 H new ATOM 0 HD22 ASN A 44 7.107 -3.304 5.600 1.00 0.00 H new ATOM 695 N VAL A 45 6.664 1.829 3.814 1.00 0.00 N ATOM 696 CA VAL A 45 7.411 2.714 2.937 1.00 0.00 C ATOM 697 C VAL A 45 7.834 3.961 3.716 1.00 0.00 C ATOM 698 O VAL A 45 7.191 4.330 4.698 1.00 0.00 O ATOM 699 CB VAL A 45 6.583 3.039 1.692 1.00 0.00 C ATOM 700 CG1 VAL A 45 7.429 3.765 0.645 1.00 0.00 C ATOM 701 CG2 VAL A 45 5.954 1.773 1.107 1.00 0.00 C ATOM 0 H VAL A 45 5.969 2.295 4.398 1.00 0.00 H new ATOM 0 HA VAL A 45 8.321 2.226 2.588 1.00 0.00 H new ATOM 0 HB VAL A 45 5.775 3.707 1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.816 3.984 -0.230 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.808 4.697 1.065 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.267 3.132 0.352 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.371 2.031 0.223 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.740 1.071 0.830 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.302 1.314 1.850 1.00 0.00 H new ATOM 711 N ARG A 46 8.910 4.574 3.249 1.00 0.00 N ATOM 712 CA ARG A 46 9.426 5.772 3.889 1.00 0.00 C ATOM 713 C ARG A 46 8.773 7.019 3.289 1.00 0.00 C ATOM 714 O ARG A 46 8.730 7.174 2.069 1.00 0.00 O ATOM 715 CB ARG A 46 10.944 5.873 3.730 1.00 0.00 C ATOM 716 CG ARG A 46 11.607 4.508 3.921 1.00 0.00 C ATOM 717 CD ARG A 46 13.085 4.554 3.523 1.00 0.00 C ATOM 718 NE ARG A 46 13.365 3.528 2.495 1.00 0.00 N ATOM 719 CZ ARG A 46 14.584 2.996 2.270 1.00 0.00 C ATOM 720 NH1 ARG A 46 15.648 3.388 3.000 1.00 0.00 N ATOM 721 NH2 ARG A 46 14.720 2.084 1.323 1.00 0.00 N ATOM 0 H ARG A 46 9.440 4.264 2.434 1.00 0.00 H new ATOM 0 HA ARG A 46 9.187 5.708 4.951 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.185 6.263 2.741 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.343 6.580 4.457 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.517 4.199 4.962 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.088 3.761 3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.336 5.543 3.139 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.711 4.383 4.399 1.00 0.00 H new ATOM 0 HE ARG A 46 12.588 3.202 1.920 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.535 4.092 3.729 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.566 2.980 2.823 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.910 1.793 0.775 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.635 1.672 1.140 1.00 0.00 H new ATOM 734 N GLY A 47 8.282 7.875 4.173 1.00 0.00 N ATOM 735 CA GLY A 47 7.634 9.103 3.744 1.00 0.00 C ATOM 736 C GLY A 47 6.120 9.027 3.958 1.00 0.00 C ATOM 737 O GLY A 47 5.611 8.030 4.469 1.00 0.00 O ATOM 0 H GLY A 47 8.320 7.743 5.184 1.00 0.00 H new ATOM 0 HA2 GLY A 47 8.042 9.947 4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.848 9.282 2.690 1.00 0.00 H new ATOM 741 N PRO A 48 5.426 10.121 3.545 1.00 0.00 N ATOM 742 CA PRO A 48 3.981 10.188 3.686 1.00 0.00 C ATOM 743 C PRO A 48 3.288 9.310 2.642 1.00 0.00 C ATOM 744 O PRO A 48 3.942 8.547 1.933 1.00 0.00 O ATOM 745 CB PRO A 48 3.640 11.662 3.544 1.00 0.00 C ATOM 746 CG PRO A 48 4.840 12.305 2.871 1.00 0.00 C ATOM 747 CD PRO A 48 5.996 11.319 2.936 1.00 0.00 C ATOM 0 HA PRO A 48 3.633 9.803 4.645 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.738 11.798 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.449 12.114 4.517 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.609 12.554 1.835 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.104 13.237 3.371 1.00 0.00 H new ATOM 0 HD2 PRO A 48 6.393 11.108 1.943 1.00 0.00 H new ATOM 0 HD3 PRO A 48 6.820 11.713 3.532 1.00 0.00 H new ATOM 755 N VAL A 49 1.972 9.450 2.579 1.00 0.00 N ATOM 756 CA VAL A 49 1.182 8.679 1.632 1.00 0.00 C ATOM 757 C VAL A 49 -0.245 9.232 1.596 1.00 0.00 C ATOM 758 O VAL A 49 -0.595 10.108 2.386 1.00 0.00 O ATOM 759 CB VAL A 49 1.239 7.193 1.991 1.00 0.00 C ATOM 760 CG1 VAL A 49 0.112 6.819 2.957 1.00 0.00 C ATOM 761 CG2 VAL A 49 1.195 6.324 0.733 1.00 0.00 C ATOM 0 H VAL A 49 1.433 10.085 3.167 1.00 0.00 H new ATOM 0 HA VAL A 49 1.592 8.772 0.626 1.00 0.00 H new ATOM 0 HB VAL A 49 2.187 7.005 2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.175 5.757 3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.208 7.404 3.872 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.851 7.029 2.492 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.237 5.272 1.016 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.270 6.517 0.190 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.047 6.563 0.096 1.00 0.00 H new ATOM 771 N ARG A 50 -1.029 8.697 0.672 1.00 0.00 N ATOM 772 CA ARG A 50 -2.409 9.126 0.524 1.00 0.00 C ATOM 773 C ARG A 50 -3.244 8.014 -0.116 1.00 0.00 C ATOM 774 O ARG A 50 -2.810 7.383 -1.079 1.00 0.00 O ATOM 775 CB ARG A 50 -2.505 10.386 -0.339 1.00 0.00 C ATOM 776 CG ARG A 50 -1.680 11.526 0.263 1.00 0.00 C ATOM 777 CD ARG A 50 -1.743 12.774 -0.620 1.00 0.00 C ATOM 778 NE ARG A 50 -0.534 13.601 -0.413 1.00 0.00 N ATOM 779 CZ ARG A 50 -0.090 14.526 -1.290 1.00 0.00 C ATOM 780 NH1 ARG A 50 -0.754 14.750 -2.444 1.00 0.00 N ATOM 781 NH2 ARG A 50 1.002 15.210 -1.003 1.00 0.00 N ATOM 0 H ARG A 50 -0.735 7.971 0.019 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.795 9.350 1.518 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -2.151 10.169 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -3.547 10.693 -0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.052 11.762 1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.643 11.209 0.377 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.821 12.485 -1.668 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.635 13.353 -0.382 1.00 0.00 H new ATOM 0 HE ARG A 50 -0.002 13.464 0.447 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.598 14.218 -2.658 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.412 15.451 -3.101 1.00 0.00 H new ATOM 0 HH21 ARG A 50 1.498 15.036 -0.129 1.00 0.00 H new ATOM 0 HH22 ARG A 50 1.350 15.912 -1.656 1.00 0.00 H new ATOM 794 N VAL A 51 -4.426 7.808 0.444 1.00 0.00 N ATOM 795 CA VAL A 51 -5.325 6.784 -0.059 1.00 0.00 C ATOM 796 C VAL A 51 -5.447 6.920 -1.578 1.00 0.00 C ATOM 797 O VAL A 51 -5.650 8.018 -2.093 1.00 0.00 O ATOM 798 CB VAL A 51 -6.673 6.873 0.658 1.00 0.00 C ATOM 799 CG1 VAL A 51 -7.348 8.221 0.392 1.00 0.00 C ATOM 800 CG2 VAL A 51 -7.587 5.714 0.255 1.00 0.00 C ATOM 0 H VAL A 51 -4.783 8.333 1.242 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.926 5.791 0.148 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.487 6.796 1.729 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.305 8.258 0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.707 9.026 0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.513 8.340 -0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.539 5.802 0.779 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.761 5.745 -0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.113 4.768 0.519 1.00 0.00 H new ATOM 810 N GLY A 52 -5.316 5.787 -2.254 1.00 0.00 N ATOM 811 CA GLY A 52 -5.407 5.766 -3.704 1.00 0.00 C ATOM 812 C GLY A 52 -4.043 5.487 -4.335 1.00 0.00 C ATOM 813 O GLY A 52 -3.964 5.025 -5.473 1.00 0.00 O ATOM 0 H GLY A 52 -5.148 4.878 -1.824 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.119 5.002 -4.016 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.788 6.722 -4.062 1.00 0.00 H new ATOM 817 N ASP A 53 -3.001 5.777 -3.570 1.00 0.00 N ATOM 818 CA ASP A 53 -1.643 5.561 -4.040 1.00 0.00 C ATOM 819 C ASP A 53 -1.546 4.181 -4.691 1.00 0.00 C ATOM 820 O ASP A 53 -1.942 3.180 -4.096 1.00 0.00 O ATOM 821 CB ASP A 53 -0.645 5.610 -2.882 1.00 0.00 C ATOM 822 CG ASP A 53 0.726 6.193 -3.234 1.00 0.00 C ATOM 823 OD1 ASP A 53 0.856 7.392 -3.515 1.00 0.00 O ATOM 824 OD2 ASP A 53 1.700 5.347 -3.211 1.00 0.00 O ATOM 0 H ASP A 53 -3.070 6.160 -2.627 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.404 6.349 -4.755 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -1.078 6.200 -2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.506 4.599 -2.499 1.00 0.00 H new ATOM 830 N ILE A 54 -1.017 4.170 -5.906 1.00 0.00 N ATOM 831 CA ILE A 54 -0.862 2.927 -6.644 1.00 0.00 C ATOM 832 C ILE A 54 0.627 2.601 -6.777 1.00 0.00 C ATOM 833 O ILE A 54 1.360 3.303 -7.471 1.00 0.00 O ATOM 834 CB ILE A 54 -1.597 3.006 -7.983 1.00 0.00 C ATOM 835 CG1 ILE A 54 -2.822 2.086 -7.991 1.00 0.00 C ATOM 836 CG2 ILE A 54 -0.650 2.708 -9.147 1.00 0.00 C ATOM 837 CD1 ILE A 54 -2.413 0.628 -7.781 1.00 0.00 C ATOM 0 H ILE A 54 -0.690 5.002 -6.398 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.322 2.101 -6.102 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.958 4.026 -8.115 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.515 2.390 -7.206 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.351 2.186 -8.939 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.198 2.771 -10.087 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.162 3.435 -9.151 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.238 1.705 -9.033 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.301 -0.004 -7.791 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.740 0.320 -8.581 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.906 0.527 -6.821 1.00 0.00 H new ATOM 849 N LEU A 55 1.029 1.533 -6.103 1.00 0.00 N ATOM 850 CA LEU A 55 2.417 1.105 -6.139 1.00 0.00 C ATOM 851 C LEU A 55 2.474 -0.398 -6.427 1.00 0.00 C ATOM 852 O LEU A 55 1.699 -1.171 -5.869 1.00 0.00 O ATOM 853 CB LEU A 55 3.135 1.511 -4.851 1.00 0.00 C ATOM 854 CG LEU A 55 4.369 2.400 -5.023 1.00 0.00 C ATOM 855 CD1 LEU A 55 4.386 3.520 -3.981 1.00 0.00 C ATOM 856 CD2 LEU A 55 5.652 1.568 -4.992 1.00 0.00 C ATOM 0 H LEU A 55 0.418 0.952 -5.529 1.00 0.00 H new ATOM 0 HA LEU A 55 2.951 1.606 -6.946 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.423 2.031 -4.210 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.435 0.605 -4.324 1.00 0.00 H new ATOM 0 HG LEU A 55 4.316 2.873 -6.004 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.273 4.137 -4.125 1.00 0.00 H new ATOM 0 HD12 LEU A 55 3.493 4.135 -4.094 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.404 3.086 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.514 2.224 -5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.726 1.049 -4.037 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.632 0.838 -5.801 1.00 0.00 H new ATOM 868 N ILE A 56 3.402 -0.764 -7.300 1.00 0.00 N ATOM 869 CA ILE A 56 3.571 -2.159 -7.670 1.00 0.00 C ATOM 870 C ILE A 56 4.670 -2.781 -6.806 1.00 0.00 C ATOM 871 O ILE A 56 5.640 -2.112 -6.451 1.00 0.00 O ATOM 872 CB ILE A 56 3.825 -2.287 -9.173 1.00 0.00 C ATOM 873 CG1 ILE A 56 3.043 -1.228 -9.954 1.00 0.00 C ATOM 874 CG2 ILE A 56 3.518 -3.704 -9.662 1.00 0.00 C ATOM 875 CD1 ILE A 56 2.847 -1.655 -11.410 1.00 0.00 C ATOM 0 H ILE A 56 4.044 -0.119 -7.761 1.00 0.00 H new ATOM 0 HA ILE A 56 2.656 -2.719 -7.476 1.00 0.00 H new ATOM 0 HB ILE A 56 4.884 -2.105 -9.357 1.00 0.00 H new ATOM 0 HG12 ILE A 56 2.073 -1.067 -9.484 1.00 0.00 H new ATOM 0 HG13 ILE A 56 3.575 -0.278 -9.918 1.00 0.00 H new ATOM 0 HG21 ILE A 56 3.707 -3.768 -10.734 1.00 0.00 H new ATOM 0 HG22 ILE A 56 4.156 -4.416 -9.138 1.00 0.00 H new ATOM 0 HG23 ILE A 56 2.472 -3.939 -9.463 1.00 0.00 H new ATOM 0 HD11 ILE A 56 2.289 -0.885 -11.943 1.00 0.00 H new ATOM 0 HD12 ILE A 56 3.819 -1.791 -11.883 1.00 0.00 H new ATOM 0 HD13 ILE A 56 2.293 -2.593 -11.443 1.00 0.00 H new