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 143:sc= 1.2 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 152:sc= 0.00149 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -2.44! C(o=-2.4!,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 2.306 -7.249 -9.646 1.00 0.00 N ATOM 81 CA TYR A 7 1.138 -7.156 -8.786 1.00 0.00 C ATOM 82 C TYR A 7 1.076 -5.792 -8.093 1.00 0.00 C ATOM 83 O TYR A 7 1.718 -5.584 -7.066 1.00 0.00 O ATOM 84 CB TYR A 7 1.307 -8.245 -7.725 1.00 0.00 C ATOM 85 CG TYR A 7 1.792 -9.585 -8.282 1.00 0.00 C ATOM 86 CD1 TYR A 7 3.136 -9.793 -8.511 1.00 0.00 C ATOM 87 CD2 TYR A 7 0.883 -10.588 -8.556 1.00 0.00 C ATOM 88 CE1 TYR A 7 3.592 -11.054 -9.036 1.00 0.00 C ATOM 89 CE2 TYR A 7 1.338 -11.849 -9.080 1.00 0.00 C ATOM 90 CZ TYR A 7 2.670 -12.020 -9.294 1.00 0.00 C ATOM 91 OH TYR A 7 3.101 -13.212 -9.789 1.00 0.00 O ATOM 0 HA TYR A 7 0.223 -7.276 -9.367 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.015 -7.898 -6.972 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.353 -8.397 -7.219 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.847 -9.009 -8.296 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.170 -10.426 -8.377 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.642 -11.229 -9.221 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.637 -12.641 -9.298 1.00 0.00 H new ATOM 0 HH TYR A 7 2.334 -13.807 -9.924 1.00 0.00 H new ATOM 101 N PRO A 8 0.275 -4.875 -8.700 1.00 0.00 N ATOM 102 CA PRO A 8 0.120 -3.539 -8.153 1.00 0.00 C ATOM 103 C PRO A 8 -0.778 -3.554 -6.915 1.00 0.00 C ATOM 104 O PRO A 8 -1.747 -4.308 -6.854 1.00 0.00 O ATOM 105 CB PRO A 8 -0.455 -2.712 -9.292 1.00 0.00 C ATOM 106 CG PRO A 8 -1.032 -3.711 -10.282 1.00 0.00 C ATOM 107 CD PRO A 8 -0.501 -5.088 -9.918 1.00 0.00 C ATOM 0 HA PRO A 8 1.062 -3.115 -7.806 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.225 -2.031 -8.930 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.317 -2.100 -9.759 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.121 -3.700 -10.245 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.745 -3.448 -11.300 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.314 -5.795 -9.751 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.119 -5.497 -10.716 1.00 0.00 H new ATOM 115 N ALA A 9 -0.422 -2.711 -5.955 1.00 0.00 N ATOM 116 CA ALA A 9 -1.183 -2.619 -4.720 1.00 0.00 C ATOM 117 C ALA A 9 -1.541 -1.155 -4.456 1.00 0.00 C ATOM 118 O ALA A 9 -0.688 -0.275 -4.562 1.00 0.00 O ATOM 119 CB ALA A 9 -0.378 -3.239 -3.577 1.00 0.00 C ATOM 0 H ALA A 9 0.383 -2.086 -6.008 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.116 -3.177 -4.800 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.949 -3.170 -2.651 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.175 -4.286 -3.801 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.564 -2.703 -3.463 1.00 0.00 H new ATOM 125 N GLU A 10 -2.803 -0.940 -4.117 1.00 0.00 N ATOM 126 CA GLU A 10 -3.284 0.403 -3.837 1.00 0.00 C ATOM 127 C GLU A 10 -3.619 0.547 -2.350 1.00 0.00 C ATOM 128 O GLU A 10 -4.313 -0.295 -1.782 1.00 0.00 O ATOM 129 CB GLU A 10 -4.495 0.744 -4.707 1.00 0.00 C ATOM 130 CG GLU A 10 -4.611 2.255 -4.916 1.00 0.00 C ATOM 131 CD GLU A 10 -6.076 2.684 -5.024 1.00 0.00 C ATOM 132 OE1 GLU A 10 -6.514 3.133 -6.092 1.00 0.00 O ATOM 133 OE2 GLU A 10 -6.768 2.535 -3.945 1.00 0.00 O ATOM 0 H GLU A 10 -3.507 -1.672 -4.030 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.492 1.110 -4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.406 0.245 -5.672 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.403 0.367 -4.236 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.136 2.778 -4.086 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.077 2.542 -5.822 1.00 0.00 H new ATOM 141 N VAL A 11 -3.108 1.620 -1.764 1.00 0.00 N ATOM 142 CA VAL A 11 -3.344 1.885 -0.355 1.00 0.00 C ATOM 143 C VAL A 11 -4.847 1.824 -0.072 1.00 0.00 C ATOM 144 O VAL A 11 -5.640 2.439 -0.784 1.00 0.00 O ATOM 145 CB VAL A 11 -2.716 3.224 0.038 1.00 0.00 C ATOM 146 CG1 VAL A 11 -3.137 3.633 1.451 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.192 3.172 -0.087 1.00 0.00 C ATOM 0 H VAL A 11 -2.532 2.315 -2.239 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.867 1.123 0.261 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.083 3.982 -0.653 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.677 4.588 1.706 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.222 3.730 1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.812 2.873 2.162 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.770 4.136 0.198 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.799 2.396 0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.919 2.947 -1.118 1.00 0.00 H new ATOM 157 N ILE A 12 -5.192 1.077 0.965 1.00 0.00 N ATOM 158 CA ILE A 12 -6.585 0.929 1.350 1.00 0.00 C ATOM 159 C ILE A 12 -6.819 1.633 2.687 1.00 0.00 C ATOM 160 O ILE A 12 -7.910 2.141 2.943 1.00 0.00 O ATOM 161 CB ILE A 12 -6.985 -0.548 1.355 1.00 0.00 C ATOM 162 CG1 ILE A 12 -6.138 -1.341 2.354 1.00 0.00 C ATOM 163 CG2 ILE A 12 -6.914 -1.141 -0.053 1.00 0.00 C ATOM 164 CD1 ILE A 12 -6.917 -2.539 2.903 1.00 0.00 C ATOM 0 H ILE A 12 -4.531 0.567 1.551 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.235 1.410 0.619 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.022 -0.620 1.682 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.226 -1.687 1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.835 -0.692 3.176 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.203 -2.191 -0.020 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.592 -0.598 -0.711 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.896 -1.057 -0.432 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.293 -3.086 3.610 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.816 -2.187 3.409 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.197 -3.198 2.081 1.00 0.00 H new ATOM 176 N GLU A 13 -5.777 1.642 3.506 1.00 0.00 N ATOM 177 CA GLU A 13 -5.855 2.276 4.811 1.00 0.00 C ATOM 178 C GLU A 13 -4.451 2.532 5.362 1.00 0.00 C ATOM 179 O GLU A 13 -3.545 1.725 5.160 1.00 0.00 O ATOM 180 CB GLU A 13 -6.680 1.431 5.783 1.00 0.00 C ATOM 181 CG GLU A 13 -6.724 2.075 7.170 1.00 0.00 C ATOM 182 CD GLU A 13 -7.441 1.169 8.173 1.00 0.00 C ATOM 183 OE1 GLU A 13 -8.652 1.321 8.390 1.00 0.00 O ATOM 184 OE2 GLU A 13 -6.694 0.281 8.737 1.00 0.00 O ATOM 0 H GLU A 13 -4.874 1.220 3.291 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.360 3.235 4.697 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.694 1.316 5.400 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.251 0.432 5.856 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.709 2.274 7.515 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.235 3.036 7.113 1.00 0.00 H new ATOM 192 N ILE A 14 -4.315 3.658 6.047 1.00 0.00 N ATOM 193 CA ILE A 14 -3.036 4.030 6.629 1.00 0.00 C ATOM 194 C ILE A 14 -2.933 3.445 8.039 1.00 0.00 C ATOM 195 O ILE A 14 -3.847 3.599 8.847 1.00 0.00 O ATOM 196 CB ILE A 14 -2.845 5.546 6.577 1.00 0.00 C ATOM 197 CG1 ILE A 14 -3.001 6.070 5.148 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.504 5.952 7.192 1.00 0.00 C ATOM 199 CD1 ILE A 14 -3.100 7.597 5.130 1.00 0.00 C ATOM 0 H ILE A 14 -5.069 4.325 6.212 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.216 3.609 6.048 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.628 6.009 7.178 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.151 5.750 4.545 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.894 5.639 4.695 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.394 7.035 7.142 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.469 5.631 8.233 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.692 5.479 6.639 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.210 7.942 4.102 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.965 7.912 5.713 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.195 8.025 5.562 1.00 0.00 H new ATOM 211 N ILE A 15 -1.811 2.785 8.290 1.00 0.00 N ATOM 212 CA ILE A 15 -1.577 2.176 9.589 1.00 0.00 C ATOM 213 C ILE A 15 -1.011 3.228 10.545 1.00 0.00 C ATOM 214 O ILE A 15 -1.746 3.805 11.345 1.00 0.00 O ATOM 215 CB ILE A 15 -0.694 0.935 9.447 1.00 0.00 C ATOM 216 CG1 ILE A 15 -1.295 -0.054 8.445 1.00 0.00 C ATOM 217 CG2 ILE A 15 -0.436 0.286 10.809 1.00 0.00 C ATOM 218 CD1 ILE A 15 -0.262 -1.099 8.020 1.00 0.00 C ATOM 0 H ILE A 15 -1.055 2.659 7.617 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.514 1.824 10.020 1.00 0.00 H new ATOM 0 HB ILE A 15 0.272 1.247 9.051 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.157 -0.550 8.891 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.655 0.484 7.568 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.194 -0.594 10.679 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.067 0.999 11.462 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.385 -0.010 11.257 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.714 -1.789 7.308 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.588 -0.601 7.553 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.078 -1.652 8.896 1.00 0.00 H new ATOM 230 N GLY A 16 0.292 3.445 10.431 1.00 0.00 N ATOM 231 CA GLY A 16 0.964 4.416 11.276 1.00 0.00 C ATOM 232 C GLY A 16 2.484 4.314 11.127 1.00 0.00 C ATOM 233 O GLY A 16 3.028 3.217 11.021 1.00 0.00 O ATOM 0 H GLY A 16 0.899 2.965 9.766 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.636 5.421 11.013 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.685 4.252 12.317 1.00 0.00 H new ATOM 237 N ARG A 17 3.125 5.473 11.121 1.00 0.00 N ATOM 238 CA ARG A 17 4.571 5.529 10.986 1.00 0.00 C ATOM 239 C ARG A 17 5.243 5.125 12.299 1.00 0.00 C ATOM 240 O ARG A 17 4.671 5.303 13.374 1.00 0.00 O ATOM 241 CB ARG A 17 5.034 6.933 10.595 1.00 0.00 C ATOM 242 CG ARG A 17 4.621 7.961 11.650 1.00 0.00 C ATOM 243 CD ARG A 17 4.171 9.269 10.996 1.00 0.00 C ATOM 244 NE ARG A 17 4.307 10.387 11.954 1.00 0.00 N ATOM 245 CZ ARG A 17 3.483 10.589 13.005 1.00 0.00 C ATOM 246 NH1 ARG A 17 2.455 9.747 13.240 1.00 0.00 N ATOM 247 NH2 ARG A 17 3.698 11.622 13.798 1.00 0.00 N ATOM 0 H ARG A 17 2.670 6.382 11.207 1.00 0.00 H new ATOM 0 HA ARG A 17 4.857 4.832 10.198 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.118 6.943 10.477 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.606 7.205 9.630 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.812 7.558 12.259 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.458 8.155 12.321 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.771 9.466 10.107 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.135 9.184 10.669 1.00 0.00 H new ATOM 0 HE ARG A 17 5.071 11.047 11.812 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.296 8.951 12.622 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.837 9.906 14.036 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.477 12.254 13.613 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.085 11.789 14.596 1.00 0.00 H new ATOM 329 N VAL A 24 9.801 6.134 8.299 1.00 0.00 N ATOM 330 CA VAL A 24 9.229 4.829 8.014 1.00 0.00 C ATOM 331 C VAL A 24 7.717 4.878 8.242 1.00 0.00 C ATOM 332 O VAL A 24 7.258 4.895 9.384 1.00 0.00 O ATOM 333 CB VAL A 24 9.926 3.757 8.855 1.00 0.00 C ATOM 334 CG1 VAL A 24 11.122 3.165 8.106 1.00 0.00 C ATOM 335 CG2 VAL A 24 10.353 4.316 10.213 1.00 0.00 C ATOM 0 HA VAL A 24 9.391 4.561 6.970 1.00 0.00 H new ATOM 0 HB VAL A 24 9.211 2.954 9.033 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.600 2.406 8.725 1.00 0.00 H new ATOM 0 HG12 VAL A 24 10.780 2.712 7.175 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.839 3.955 7.883 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.846 3.533 10.790 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.044 5.146 10.064 1.00 0.00 H new ATOM 0 HG23 VAL A 24 9.475 4.668 10.754 1.00 0.00 H new ATOM 345 N THR A 25 6.985 4.899 7.138 1.00 0.00 N ATOM 346 CA THR A 25 5.534 4.947 7.203 1.00 0.00 C ATOM 347 C THR A 25 4.931 3.689 6.573 1.00 0.00 C ATOM 348 O THR A 25 4.923 3.546 5.352 1.00 0.00 O ATOM 349 CB THR A 25 5.072 6.243 6.535 1.00 0.00 C ATOM 350 OG1 THR A 25 6.022 7.213 6.967 1.00 0.00 O ATOM 351 CG2 THR A 25 3.742 6.749 7.095 1.00 0.00 C ATOM 0 H THR A 25 7.369 4.884 6.193 1.00 0.00 H new ATOM 0 HA THR A 25 5.184 4.956 8.235 1.00 0.00 H new ATOM 0 HB THR A 25 4.976 6.083 5.461 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.208 7.838 6.235 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.460 7.671 6.586 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.970 5.996 6.936 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.846 6.941 8.163 1.00 0.00 H new ATOM 359 N GLN A 26 4.440 2.811 7.435 1.00 0.00 N ATOM 360 CA GLN A 26 3.836 1.571 6.978 1.00 0.00 C ATOM 361 C GLN A 26 2.331 1.757 6.776 1.00 0.00 C ATOM 362 O GLN A 26 1.681 2.469 7.541 1.00 0.00 O ATOM 363 CB GLN A 26 4.122 0.430 7.956 1.00 0.00 C ATOM 364 CG GLN A 26 5.619 0.319 8.248 1.00 0.00 C ATOM 365 CD GLN A 26 5.870 -0.461 9.539 1.00 0.00 C ATOM 366 OE1 GLN A 26 6.228 0.089 10.568 1.00 0.00 O ATOM 367 NE2 GLN A 26 5.663 -1.771 9.429 1.00 0.00 N ATOM 0 H GLN A 26 4.448 2.934 8.448 1.00 0.00 H new ATOM 0 HA GLN A 26 4.281 1.304 6.019 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.578 0.599 8.886 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.759 -0.510 7.540 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.119 -0.177 7.416 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.052 1.316 8.331 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.364 -2.167 8.538 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.804 -2.379 10.236 1.00 0.00 H new ATOM 376 N VAL A 27 1.820 1.105 5.742 1.00 0.00 N ATOM 377 CA VAL A 27 0.403 1.189 5.429 1.00 0.00 C ATOM 378 C VAL A 27 -0.055 -0.128 4.803 1.00 0.00 C ATOM 379 O VAL A 27 0.767 -0.975 4.457 1.00 0.00 O ATOM 380 CB VAL A 27 0.136 2.402 4.535 1.00 0.00 C ATOM 381 CG1 VAL A 27 0.403 3.707 5.287 1.00 0.00 C ATOM 382 CG2 VAL A 27 0.965 2.329 3.250 1.00 0.00 C ATOM 0 H VAL A 27 2.362 0.516 5.110 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.181 1.337 6.337 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.917 2.387 4.255 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.206 4.553 4.629 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.250 3.765 6.158 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.443 3.734 5.611 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.757 3.203 2.632 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.025 2.307 3.502 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.704 1.425 2.700 1.00 0.00 H new ATOM 392 N LYS A 28 -1.367 -0.261 4.676 1.00 0.00 N ATOM 393 CA LYS A 28 -1.946 -1.462 4.096 1.00 0.00 C ATOM 394 C LYS A 28 -2.359 -1.178 2.650 1.00 0.00 C ATOM 395 O LYS A 28 -2.975 -0.152 2.368 1.00 0.00 O ATOM 396 CB LYS A 28 -3.088 -1.983 4.971 1.00 0.00 C ATOM 397 CG LYS A 28 -2.562 -2.935 6.048 1.00 0.00 C ATOM 398 CD LYS A 28 -3.716 -3.610 6.792 1.00 0.00 C ATOM 399 CE LYS A 28 -3.922 -2.981 8.171 1.00 0.00 C ATOM 400 NZ LYS A 28 -5.345 -2.622 8.370 1.00 0.00 N ATOM 0 H LYS A 28 -2.046 0.443 4.965 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.208 -2.263 4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.603 -1.145 5.441 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.820 -2.499 4.350 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.927 -3.693 5.590 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.942 -2.384 6.755 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.632 -3.521 6.207 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.510 -4.675 6.901 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.605 -3.678 8.946 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.299 -2.092 8.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.572 -2.653 9.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.515 -1.663 8.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.948 -3.298 7.859 1.00 0.00 H new ATOM 413 N VAL A 29 -2.004 -2.106 1.774 1.00 0.00 N ATOM 414 CA VAL A 29 -2.330 -1.968 0.365 1.00 0.00 C ATOM 415 C VAL A 29 -3.035 -3.237 -0.118 1.00 0.00 C ATOM 416 O VAL A 29 -2.715 -4.337 0.329 1.00 0.00 O ATOM 417 CB VAL A 29 -1.067 -1.644 -0.436 1.00 0.00 C ATOM 418 CG1 VAL A 29 -0.523 -0.262 -0.067 1.00 0.00 C ATOM 419 CG2 VAL A 29 -0.002 -2.724 -0.238 1.00 0.00 C ATOM 0 H VAL A 29 -1.494 -2.956 2.013 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.017 -1.136 0.212 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.335 -1.627 -1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.375 -0.057 -0.650 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.277 0.495 -0.282 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.279 -0.239 0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.886 -2.470 -0.818 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.260 -2.787 0.818 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.392 -3.685 -0.573 1.00 0.00 H new ATOM 429 N ARG A 30 -3.983 -3.041 -1.023 1.00 0.00 N ATOM 430 CA ARG A 30 -4.735 -4.157 -1.571 1.00 0.00 C ATOM 431 C ARG A 30 -4.366 -4.377 -3.039 1.00 0.00 C ATOM 432 O ARG A 30 -4.025 -3.429 -3.746 1.00 0.00 O ATOM 433 CB ARG A 30 -6.242 -3.910 -1.463 1.00 0.00 C ATOM 434 CG ARG A 30 -7.032 -5.065 -2.084 1.00 0.00 C ATOM 435 CD ARG A 30 -8.536 -4.860 -1.900 1.00 0.00 C ATOM 436 NE ARG A 30 -9.117 -4.250 -3.117 1.00 0.00 N ATOM 437 CZ ARG A 30 -10.437 -4.032 -3.298 1.00 0.00 C ATOM 438 NH1 ARG A 30 -11.327 -4.373 -2.341 1.00 0.00 N ATOM 439 NH2 ARG A 30 -10.846 -3.480 -4.426 1.00 0.00 N ATOM 0 H ARG A 30 -4.247 -2.127 -1.390 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.480 -5.045 -0.992 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.521 -3.795 -0.416 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.498 -2.977 -1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.799 -5.141 -3.146 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.730 -6.006 -1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.019 -5.816 -1.696 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.721 -4.219 -1.038 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.480 -3.977 -3.866 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.004 -4.799 -1.472 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.322 -4.204 -2.487 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.168 -3.225 -5.144 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.840 -3.308 -4.579 1.00 0.00 H new ATOM 452 N ILE A 31 -4.446 -5.632 -3.455 1.00 0.00 N ATOM 453 CA ILE A 31 -4.124 -5.988 -4.826 1.00 0.00 C ATOM 454 C ILE A 31 -5.229 -5.478 -5.754 1.00 0.00 C ATOM 455 O ILE A 31 -6.402 -5.797 -5.562 1.00 0.00 O ATOM 456 CB ILE A 31 -3.868 -7.492 -4.944 1.00 0.00 C ATOM 457 CG1 ILE A 31 -2.647 -7.906 -4.120 1.00 0.00 C ATOM 458 CG2 ILE A 31 -3.741 -7.914 -6.409 1.00 0.00 C ATOM 459 CD1 ILE A 31 -2.112 -9.265 -4.577 1.00 0.00 C ATOM 0 H ILE A 31 -4.729 -6.415 -2.866 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.197 -5.505 -5.137 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.729 -8.018 -4.532 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.866 -7.152 -4.217 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.915 -7.953 -3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.559 -8.987 -6.464 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.663 -7.674 -6.938 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.909 -7.381 -6.870 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.244 -9.536 -3.975 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.888 -10.021 -4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.822 -9.208 -5.626 1.00 0.00 H new ATOM 471 N LEU A 32 -4.816 -4.696 -6.740 1.00 0.00 N ATOM 472 CA LEU A 32 -5.756 -4.139 -7.697 1.00 0.00 C ATOM 473 C LEU A 32 -6.136 -5.215 -8.716 1.00 0.00 C ATOM 474 O LEU A 32 -7.235 -5.190 -9.268 1.00 0.00 O ATOM 475 CB LEU A 32 -5.186 -2.868 -8.330 1.00 0.00 C ATOM 476 CG LEU A 32 -5.266 -1.600 -7.476 1.00 0.00 C ATOM 477 CD1 LEU A 32 -4.342 -0.510 -8.022 1.00 0.00 C ATOM 478 CD2 LEU A 32 -6.712 -1.115 -7.350 1.00 0.00 C ATOM 0 H LEU A 32 -3.843 -4.435 -6.897 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.675 -3.834 -7.196 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.141 -3.048 -8.581 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.712 -2.685 -9.267 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.918 -1.843 -6.472 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.419 0.379 -7.396 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.313 -0.869 -8.017 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.635 -0.262 -9.042 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.741 -0.213 -6.739 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.110 -0.895 -8.341 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.317 -1.891 -6.881 1.00 0.00 H new ATOM 490 N GLU A 33 -5.206 -6.132 -8.936 1.00 0.00 N ATOM 491 CA GLU A 33 -5.430 -7.215 -9.879 1.00 0.00 C ATOM 492 C GLU A 33 -4.329 -8.269 -9.748 1.00 0.00 C ATOM 493 O GLU A 33 -3.319 -8.038 -9.086 1.00 0.00 O ATOM 494 CB GLU A 33 -5.514 -6.685 -11.312 1.00 0.00 C ATOM 495 CG GLU A 33 -6.650 -7.362 -12.082 1.00 0.00 C ATOM 496 CD GLU A 33 -7.025 -6.557 -13.327 1.00 0.00 C ATOM 497 OE1 GLU A 33 -6.228 -5.729 -13.794 1.00 0.00 O ATOM 498 OE2 GLU A 33 -8.191 -6.817 -13.814 1.00 0.00 O ATOM 0 H GLU A 33 -4.295 -6.148 -8.477 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.385 -7.684 -9.643 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.673 -5.607 -11.296 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.568 -6.860 -11.824 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.348 -8.368 -12.373 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.521 -7.465 -11.435 1.00 0.00 H new ATOM 506 N GLY A 34 -4.562 -9.405 -10.391 1.00 0.00 N ATOM 507 CA GLY A 34 -3.603 -10.495 -10.355 1.00 0.00 C ATOM 508 C GLY A 34 -4.314 -11.850 -10.344 1.00 0.00 C ATOM 509 O GLY A 34 -4.860 -12.276 -11.360 1.00 0.00 O ATOM 0 H GLY A 34 -5.401 -9.593 -10.940 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.944 -10.433 -11.221 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.975 -10.403 -9.469 1.00 0.00 H new ATOM 513 N ARG A 35 -4.283 -12.489 -9.183 1.00 0.00 N ATOM 514 CA ARG A 35 -4.918 -13.787 -9.027 1.00 0.00 C ATOM 515 C ARG A 35 -6.002 -13.721 -7.949 1.00 0.00 C ATOM 516 O ARG A 35 -7.012 -14.418 -8.035 1.00 0.00 O ATOM 517 CB ARG A 35 -3.894 -14.859 -8.647 1.00 0.00 C ATOM 518 CG ARG A 35 -3.672 -15.838 -9.801 1.00 0.00 C ATOM 519 CD ARG A 35 -2.297 -15.631 -10.439 1.00 0.00 C ATOM 520 NE ARG A 35 -1.936 -16.811 -11.258 1.00 0.00 N ATOM 521 CZ ARG A 35 -2.485 -17.095 -12.458 1.00 0.00 C ATOM 522 NH1 ARG A 35 -3.425 -16.286 -12.991 1.00 0.00 N ATOM 523 NH2 ARG A 35 -2.087 -18.176 -13.104 1.00 0.00 N ATOM 0 H ARG A 35 -3.829 -12.132 -8.342 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.368 -14.054 -9.983 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.949 -14.386 -8.380 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.239 -15.401 -7.767 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.757 -16.861 -9.436 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.450 -15.702 -10.553 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.306 -14.736 -11.061 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.547 -15.473 -9.664 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.229 -17.449 -10.893 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.726 -15.452 -12.486 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.834 -16.508 -13.898 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.375 -18.781 -12.695 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.491 -18.405 -14.012 1.00 0.00 H new ATOM 536 N ASP A 36 -5.755 -12.878 -6.958 1.00 0.00 N ATOM 537 CA ASP A 36 -6.697 -12.713 -5.863 1.00 0.00 C ATOM 538 C ASP A 36 -7.405 -11.365 -6.005 1.00 0.00 C ATOM 539 O ASP A 36 -8.565 -11.225 -5.620 1.00 0.00 O ATOM 540 CB ASP A 36 -5.980 -12.730 -4.512 1.00 0.00 C ATOM 541 CG ASP A 36 -6.206 -13.991 -3.676 1.00 0.00 C ATOM 542 OD1 ASP A 36 -7.232 -14.129 -2.993 1.00 0.00 O ATOM 543 OD2 ASP A 36 -5.261 -14.868 -3.745 1.00 0.00 O ATOM 0 H ASP A 36 -4.916 -12.302 -6.890 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.409 -13.537 -5.904 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.910 -12.613 -4.684 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.306 -11.866 -3.934 1.00 0.00 H new ATOM 549 N LYS A 37 -6.678 -10.406 -6.561 1.00 0.00 N ATOM 550 CA LYS A 37 -7.223 -9.074 -6.758 1.00 0.00 C ATOM 551 C LYS A 37 -8.199 -8.752 -5.625 1.00 0.00 C ATOM 552 O LYS A 37 -9.397 -9.003 -5.743 1.00 0.00 O ATOM 553 CB LYS A 37 -7.838 -8.948 -8.154 1.00 0.00 C ATOM 554 CG LYS A 37 -9.194 -9.653 -8.220 1.00 0.00 C ATOM 555 CD LYS A 37 -9.521 -10.079 -9.653 1.00 0.00 C ATOM 556 CE LYS A 37 -10.302 -8.987 -10.385 1.00 0.00 C ATOM 557 NZ LYS A 37 -11.608 -9.507 -10.850 1.00 0.00 N ATOM 0 H LYS A 37 -5.717 -10.525 -6.881 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.429 -8.328 -6.715 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.959 -7.895 -8.409 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.163 -9.380 -8.893 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.185 -10.528 -7.570 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.973 -8.987 -7.848 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.598 -10.294 -10.192 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.104 -11.000 -9.638 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.458 -8.136 -9.722 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.724 -8.626 -11.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.126 -8.753 -11.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.453 -10.304 -11.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.164 -9.830 -10.033 1.00 0.00 H new ATOM 570 N GLY A 38 -7.649 -8.202 -4.552 1.00 0.00 N ATOM 571 CA GLY A 38 -8.456 -7.844 -3.398 1.00 0.00 C ATOM 572 C GLY A 38 -7.718 -8.155 -2.095 1.00 0.00 C ATOM 573 O GLY A 38 -8.126 -7.708 -1.024 1.00 0.00 O ATOM 0 H GLY A 38 -6.655 -7.996 -4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.701 -6.783 -3.437 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.399 -8.390 -3.425 1.00 0.00 H new ATOM 577 N ARG A 39 -6.643 -8.918 -2.229 1.00 0.00 N ATOM 578 CA ARG A 39 -5.844 -9.293 -1.075 1.00 0.00 C ATOM 579 C ARG A 39 -5.254 -8.049 -0.410 1.00 0.00 C ATOM 580 O ARG A 39 -4.636 -7.218 -1.075 1.00 0.00 O ATOM 581 CB ARG A 39 -4.707 -10.236 -1.475 1.00 0.00 C ATOM 582 CG ARG A 39 -4.550 -11.368 -0.458 1.00 0.00 C ATOM 583 CD ARG A 39 -3.121 -11.917 -0.465 1.00 0.00 C ATOM 584 NE ARG A 39 -3.114 -13.315 0.021 1.00 0.00 N ATOM 585 CZ ARG A 39 -3.288 -14.392 -0.773 1.00 0.00 C ATOM 586 NH1 ARG A 39 -3.487 -14.241 -2.100 1.00 0.00 N ATOM 587 NH2 ARG A 39 -3.264 -15.597 -0.233 1.00 0.00 N ATOM 0 H ARG A 39 -6.307 -9.286 -3.119 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.499 -9.808 -0.373 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.907 -10.654 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.774 -9.676 -1.548 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.798 -11.003 0.539 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.252 -12.169 -0.689 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.710 -11.872 -1.474 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.482 -11.300 0.167 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.969 -13.474 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.507 -13.307 -2.510 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.618 -15.061 -2.693 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.116 -15.703 0.771 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.394 -16.421 -0.819 1.00 0.00 H new ATOM 600 N VAL A 40 -5.465 -7.958 0.895 1.00 0.00 N ATOM 601 CA VAL A 40 -4.962 -6.827 1.658 1.00 0.00 C ATOM 602 C VAL A 40 -3.683 -7.241 2.389 1.00 0.00 C ATOM 603 O VAL A 40 -3.625 -8.314 2.987 1.00 0.00 O ATOM 604 CB VAL A 40 -6.049 -6.307 2.601 1.00 0.00 C ATOM 605 CG1 VAL A 40 -7.396 -6.208 1.883 1.00 0.00 C ATOM 606 CG2 VAL A 40 -6.156 -7.183 3.851 1.00 0.00 C ATOM 0 H VAL A 40 -5.977 -8.649 1.444 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.705 -6.001 0.995 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.765 -5.304 2.919 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.151 -5.836 2.576 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.309 -5.524 1.039 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.689 -7.194 1.522 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.936 -6.791 4.504 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.405 -8.203 3.560 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.203 -7.179 4.381 1.00 0.00 H new ATOM 616 N ILE A 41 -2.690 -6.366 2.318 1.00 0.00 N ATOM 617 CA ILE A 41 -1.416 -6.626 2.967 1.00 0.00 C ATOM 618 C ILE A 41 -0.918 -5.344 3.636 1.00 0.00 C ATOM 619 O ILE A 41 -1.546 -4.293 3.516 1.00 0.00 O ATOM 620 CB ILE A 41 -0.421 -7.226 1.971 1.00 0.00 C ATOM 621 CG1 ILE A 41 -0.109 -6.239 0.845 1.00 0.00 C ATOM 622 CG2 ILE A 41 -0.924 -8.568 1.434 1.00 0.00 C ATOM 623 CD1 ILE A 41 1.186 -6.620 0.125 1.00 0.00 C ATOM 0 H ILE A 41 -2.742 -5.477 1.821 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.534 -7.371 3.754 1.00 0.00 H new ATOM 0 HB ILE A 41 0.514 -7.420 2.497 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.934 -6.222 0.133 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.020 -5.232 1.253 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.198 -8.973 0.728 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.053 -9.266 2.262 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.879 -8.423 0.929 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.385 -5.902 -0.671 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.013 -6.612 0.835 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.084 -7.617 -0.303 1.00 0.00 H new ATOM 635 N ARG A 42 0.206 -5.472 4.326 1.00 0.00 N ATOM 636 CA ARG A 42 0.795 -4.337 5.014 1.00 0.00 C ATOM 637 C ARG A 42 2.297 -4.263 4.728 1.00 0.00 C ATOM 638 O ARG A 42 3.051 -5.153 5.119 1.00 0.00 O ATOM 639 CB ARG A 42 0.576 -4.435 6.526 1.00 0.00 C ATOM 640 CG ARG A 42 0.494 -5.894 6.975 1.00 0.00 C ATOM 641 CD ARG A 42 -0.921 -6.446 6.790 1.00 0.00 C ATOM 642 NE ARG A 42 -1.429 -6.976 8.075 1.00 0.00 N ATOM 643 CZ ARG A 42 -2.610 -7.616 8.216 1.00 0.00 C ATOM 644 NH1 ARG A 42 -3.414 -7.812 7.150 1.00 0.00 N ATOM 645 NH2 ARG A 42 -2.965 -8.047 9.412 1.00 0.00 N ATOM 0 H ARG A 42 0.724 -6.345 4.423 1.00 0.00 H new ATOM 0 HA ARG A 42 0.306 -3.436 4.644 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.392 -3.936 7.048 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -0.342 -3.915 6.798 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.200 -6.495 6.402 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.785 -5.973 8.023 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.582 -5.660 6.424 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.917 -7.235 6.038 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.851 -6.850 8.906 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.131 -7.476 6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.304 -8.296 7.265 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.351 -7.895 10.212 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.854 -8.532 9.536 1.00 0.00 H new ATOM 658 N ARG A 43 2.685 -3.194 4.048 1.00 0.00 N ATOM 659 CA ARG A 43 4.083 -2.994 3.704 1.00 0.00 C ATOM 660 C ARG A 43 4.563 -1.632 4.212 1.00 0.00 C ATOM 661 O ARG A 43 3.763 -0.821 4.678 1.00 0.00 O ATOM 662 CB ARG A 43 4.295 -3.069 2.191 1.00 0.00 C ATOM 663 CG ARG A 43 3.582 -1.918 1.479 1.00 0.00 C ATOM 664 CD ARG A 43 4.420 -1.391 0.312 1.00 0.00 C ATOM 665 NE ARG A 43 4.131 -2.173 -0.911 1.00 0.00 N ATOM 666 CZ ARG A 43 3.111 -1.909 -1.755 1.00 0.00 C ATOM 667 NH1 ARG A 43 2.272 -0.879 -1.515 1.00 0.00 N ATOM 668 NH2 ARG A 43 2.947 -2.674 -2.819 1.00 0.00 N ATOM 0 H ARG A 43 2.057 -2.458 3.726 1.00 0.00 H new ATOM 0 HA ARG A 43 4.659 -3.788 4.179 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.361 -3.034 1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.921 -4.021 1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.613 -2.257 1.112 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.390 -1.111 2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.199 -0.337 0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.480 -1.459 0.555 1.00 0.00 H new ATOM 0 HE ARG A 43 4.741 -2.961 -1.130 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.406 -0.293 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.504 -0.686 -2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.586 -3.450 -2.993 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.182 -2.489 -3.467 1.00 0.00 H new ATOM 681 N ASN A 44 5.866 -1.423 4.104 1.00 0.00 N ATOM 682 CA ASN A 44 6.464 -0.174 4.547 1.00 0.00 C ATOM 683 C ASN A 44 6.700 0.731 3.335 1.00 0.00 C ATOM 684 O ASN A 44 7.073 0.254 2.264 1.00 0.00 O ATOM 685 CB ASN A 44 7.813 -0.418 5.226 1.00 0.00 C ATOM 686 CG ASN A 44 7.746 -1.627 6.161 1.00 0.00 C ATOM 687 OD1 ASN A 44 6.730 -2.292 6.286 1.00 0.00 O ATOM 688 ND2 ASN A 44 8.881 -1.875 6.808 1.00 0.00 N ATOM 0 H ASN A 44 6.526 -2.097 3.716 1.00 0.00 H new ATOM 0 HA ASN A 44 5.783 0.292 5.259 1.00 0.00 H new ATOM 0 HB2 ASN A 44 8.581 -0.581 4.469 1.00 0.00 H new ATOM 0 HB3 ASN A 44 8.105 0.467 5.791 1.00 0.00 H new ATOM 0 HD21 ASN A 44 8.938 -2.662 7.455 1.00 0.00 H new ATOM 0 HD22 ASN A 44 9.695 -1.279 6.657 1.00 0.00 H new ATOM 695 N VAL A 45 6.474 2.019 3.546 1.00 0.00 N ATOM 696 CA VAL A 45 6.658 2.994 2.485 1.00 0.00 C ATOM 697 C VAL A 45 7.262 4.271 3.071 1.00 0.00 C ATOM 698 O VAL A 45 7.189 4.500 4.277 1.00 0.00 O ATOM 699 CB VAL A 45 5.331 3.237 1.762 1.00 0.00 C ATOM 700 CG1 VAL A 45 5.532 4.128 0.533 1.00 0.00 C ATOM 701 CG2 VAL A 45 4.665 1.914 1.378 1.00 0.00 C ATOM 0 H VAL A 45 6.165 2.410 4.436 1.00 0.00 H new ATOM 0 HA VAL A 45 7.356 2.618 1.737 1.00 0.00 H new ATOM 0 HB VAL A 45 4.665 3.759 2.449 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.574 4.285 0.037 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.942 5.089 0.843 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.223 3.645 -0.158 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.724 2.115 0.866 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.325 1.353 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.471 1.330 2.278 1.00 0.00 H new ATOM 711 N ARG A 46 7.846 5.070 2.190 1.00 0.00 N ATOM 712 CA ARG A 46 8.463 6.318 2.605 1.00 0.00 C ATOM 713 C ARG A 46 7.469 7.473 2.466 1.00 0.00 C ATOM 714 O ARG A 46 6.685 7.512 1.518 1.00 0.00 O ATOM 715 CB ARG A 46 9.708 6.622 1.769 1.00 0.00 C ATOM 716 CG ARG A 46 10.723 5.481 1.862 1.00 0.00 C ATOM 717 CD ARG A 46 11.135 4.998 0.470 1.00 0.00 C ATOM 718 NE ARG A 46 10.383 3.774 0.116 1.00 0.00 N ATOM 719 CZ ARG A 46 10.533 3.104 -1.047 1.00 0.00 C ATOM 720 NH1 ARG A 46 11.408 3.536 -1.979 1.00 0.00 N ATOM 721 NH2 ARG A 46 9.809 2.021 -1.258 1.00 0.00 N ATOM 0 H ARG A 46 7.905 4.877 1.190 1.00 0.00 H new ATOM 0 HA ARG A 46 8.758 6.211 3.649 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.423 6.776 0.728 1.00 0.00 H new ATOM 0 HB3 ARG A 46 10.165 7.549 2.115 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.604 5.817 2.410 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.294 4.653 2.426 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.943 5.778 -0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 46 12.206 4.796 0.448 1.00 0.00 H new ATOM 0 HE ARG A 46 9.710 3.414 0.792 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.963 4.375 -1.808 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.515 3.024 -2.855 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.149 1.702 -0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.909 1.503 -2.131 1.00 0.00 H new ATOM 734 N GLY A 47 7.534 8.385 3.424 1.00 0.00 N ATOM 735 CA GLY A 47 6.649 9.539 3.420 1.00 0.00 C ATOM 736 C GLY A 47 5.433 9.299 4.317 1.00 0.00 C ATOM 737 O GLY A 47 5.302 8.236 4.921 1.00 0.00 O ATOM 0 H GLY A 47 8.185 8.349 4.208 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.192 10.419 3.764 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.319 9.746 2.402 1.00 0.00 H new ATOM 741 N PRO A 48 4.551 10.333 4.377 1.00 0.00 N ATOM 742 CA PRO A 48 3.350 10.246 5.189 1.00 0.00 C ATOM 743 C PRO A 48 2.304 9.346 4.527 1.00 0.00 C ATOM 744 O PRO A 48 1.201 9.183 5.046 1.00 0.00 O ATOM 745 CB PRO A 48 2.880 11.682 5.353 1.00 0.00 C ATOM 746 CG PRO A 48 3.563 12.472 4.248 1.00 0.00 C ATOM 747 CD PRO A 48 4.673 11.608 3.674 1.00 0.00 C ATOM 0 HA PRO A 48 3.532 9.788 6.161 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.795 11.750 5.269 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.149 12.071 6.335 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.847 12.739 3.471 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.969 13.404 4.641 1.00 0.00 H new ATOM 0 HD2 PRO A 48 4.558 11.479 2.598 1.00 0.00 H new ATOM 0 HD3 PRO A 48 5.651 12.059 3.839 1.00 0.00 H new ATOM 755 N VAL A 49 2.687 8.786 3.388 1.00 0.00 N ATOM 756 CA VAL A 49 1.796 7.908 2.649 1.00 0.00 C ATOM 757 C VAL A 49 0.534 8.680 2.258 1.00 0.00 C ATOM 758 O VAL A 49 0.116 9.593 2.968 1.00 0.00 O ATOM 759 CB VAL A 49 1.498 6.653 3.472 1.00 0.00 C ATOM 760 CG1 VAL A 49 0.320 5.877 2.880 1.00 0.00 C ATOM 761 CG2 VAL A 49 2.738 5.764 3.585 1.00 0.00 C ATOM 0 H VAL A 49 3.602 8.924 2.959 1.00 0.00 H new ATOM 0 HA VAL A 49 2.270 7.572 1.727 1.00 0.00 H new ATOM 0 HB VAL A 49 1.220 6.970 4.477 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.129 4.990 3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.567 6.510 2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.558 5.577 1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.499 4.879 4.175 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.060 5.460 2.589 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.540 6.319 4.072 1.00 0.00 H new ATOM 771 N ARG A 50 -0.037 8.284 1.131 1.00 0.00 N ATOM 772 CA ARG A 50 -1.242 8.927 0.636 1.00 0.00 C ATOM 773 C ARG A 50 -2.163 7.896 -0.021 1.00 0.00 C ATOM 774 O ARG A 50 -1.730 7.133 -0.883 1.00 0.00 O ATOM 775 CB ARG A 50 -0.907 10.022 -0.379 1.00 0.00 C ATOM 776 CG ARG A 50 0.257 10.886 0.112 1.00 0.00 C ATOM 777 CD ARG A 50 0.852 11.705 -1.034 1.00 0.00 C ATOM 778 NE ARG A 50 2.235 12.113 -0.701 1.00 0.00 N ATOM 779 CZ ARG A 50 3.297 11.280 -0.726 1.00 0.00 C ATOM 780 NH1 ARG A 50 3.143 9.984 -1.072 1.00 0.00 N ATOM 781 NH2 ARG A 50 4.488 11.751 -0.409 1.00 0.00 N ATOM 0 H ARG A 50 0.313 7.525 0.546 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.748 9.381 1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.650 9.569 -1.337 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.784 10.648 -0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -0.089 11.555 0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.028 10.251 0.548 1.00 0.00 H new ATOM 0 HD2 ARG A 50 0.849 11.117 -1.952 1.00 0.00 H new ATOM 0 HD3 ARG A 50 0.238 12.587 -1.218 1.00 0.00 H new ATOM 0 HE ARG A 50 2.396 13.085 -0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 50 2.219 9.628 -1.317 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.951 9.361 -1.088 1.00 0.00 H new ATOM 0 HH21 ARG A 50 4.596 12.732 -0.150 1.00 0.00 H new ATOM 0 HH22 ARG A 50 5.300 11.135 -0.423 1.00 0.00 H new ATOM 794 N VAL A 51 -3.415 7.907 0.412 1.00 0.00 N ATOM 795 CA VAL A 51 -4.400 6.983 -0.123 1.00 0.00 C ATOM 796 C VAL A 51 -4.359 7.030 -1.653 1.00 0.00 C ATOM 797 O VAL A 51 -4.100 8.080 -2.238 1.00 0.00 O ATOM 798 CB VAL A 51 -5.783 7.304 0.448 1.00 0.00 C ATOM 799 CG1 VAL A 51 -6.191 8.742 0.121 1.00 0.00 C ATOM 800 CG2 VAL A 51 -6.829 6.309 -0.059 1.00 0.00 C ATOM 0 H VAL A 51 -3.770 8.541 1.127 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.168 5.961 0.177 1.00 0.00 H new ATOM 0 HB VAL A 51 -5.728 7.210 1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.178 8.944 0.538 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.466 9.433 0.552 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.220 8.875 -0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.803 6.559 0.361 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.880 6.357 -1.147 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.550 5.301 0.247 1.00 0.00 H new ATOM 810 N GLY A 52 -4.617 5.879 -2.255 1.00 0.00 N ATOM 811 CA GLY A 52 -4.613 5.775 -3.704 1.00 0.00 C ATOM 812 C GLY A 52 -3.225 5.398 -4.223 1.00 0.00 C ATOM 813 O GLY A 52 -3.087 4.916 -5.346 1.00 0.00 O ATOM 0 H GLY A 52 -4.830 5.010 -1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.339 5.026 -4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -4.923 6.724 -4.141 1.00 0.00 H new ATOM 817 N ASP A 53 -2.229 5.631 -3.380 1.00 0.00 N ATOM 818 CA ASP A 53 -0.855 5.322 -3.738 1.00 0.00 C ATOM 819 C ASP A 53 -0.784 3.894 -4.283 1.00 0.00 C ATOM 820 O ASP A 53 -1.356 2.974 -3.699 1.00 0.00 O ATOM 821 CB ASP A 53 0.066 5.410 -2.521 1.00 0.00 C ATOM 822 CG ASP A 53 1.514 4.987 -2.773 1.00 0.00 C ATOM 823 OD1 ASP A 53 1.896 3.835 -2.519 1.00 0.00 O ATOM 824 OD2 ASP A 53 2.274 5.909 -3.258 1.00 0.00 O ATOM 0 H ASP A 53 -2.347 6.031 -2.449 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.531 6.045 -4.487 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.062 6.437 -2.155 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.346 4.787 -1.727 1.00 0.00 H new ATOM 830 N ILE A 54 -0.079 3.753 -5.396 1.00 0.00 N ATOM 831 CA ILE A 54 0.075 2.452 -6.025 1.00 0.00 C ATOM 832 C ILE A 54 1.530 1.996 -5.896 1.00 0.00 C ATOM 833 O ILE A 54 2.449 2.805 -6.007 1.00 0.00 O ATOM 834 CB ILE A 54 -0.431 2.492 -7.468 1.00 0.00 C ATOM 835 CG1 ILE A 54 -1.958 2.591 -7.510 1.00 0.00 C ATOM 836 CG2 ILE A 54 0.088 1.295 -8.265 1.00 0.00 C ATOM 837 CD1 ILE A 54 -2.430 3.231 -8.818 1.00 0.00 C ATOM 0 H ILE A 54 0.392 4.518 -5.878 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.538 1.708 -5.516 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.036 3.390 -7.944 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.393 1.597 -7.409 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.311 3.181 -6.664 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.287 1.348 -9.287 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.178 1.311 -8.277 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.256 0.371 -7.800 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.518 3.290 -8.822 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -2.012 4.234 -8.904 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.096 2.626 -9.661 1.00 0.00 H new ATOM 849 N LEU A 55 1.692 0.702 -5.664 1.00 0.00 N ATOM 850 CA LEU A 55 3.020 0.129 -5.519 1.00 0.00 C ATOM 851 C LEU A 55 2.966 -1.362 -5.859 1.00 0.00 C ATOM 852 O LEU A 55 2.217 -2.117 -5.241 1.00 0.00 O ATOM 853 CB LEU A 55 3.581 0.423 -4.126 1.00 0.00 C ATOM 854 CG LEU A 55 4.786 1.364 -4.074 1.00 0.00 C ATOM 855 CD1 LEU A 55 4.449 2.643 -3.302 1.00 0.00 C ATOM 856 CD2 LEU A 55 6.013 0.654 -3.499 1.00 0.00 C ATOM 0 H LEU A 55 0.927 0.034 -5.573 1.00 0.00 H new ATOM 0 HA LEU A 55 3.714 0.592 -6.221 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.784 0.851 -3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.863 -0.522 -3.662 1.00 0.00 H new ATOM 0 HG LEU A 55 5.034 1.658 -5.094 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.322 3.295 -3.279 1.00 0.00 H new ATOM 0 HD12 LEU A 55 3.624 3.158 -3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.161 2.387 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.855 1.346 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.794 0.311 -2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 55 6.265 -0.201 -4.126 1.00 0.00 H new ATOM 868 N ILE A 56 3.772 -1.742 -6.840 1.00 0.00 N ATOM 869 CA ILE A 56 3.826 -3.129 -7.269 1.00 0.00 C ATOM 870 C ILE A 56 4.903 -3.864 -6.468 1.00 0.00 C ATOM 871 O ILE A 56 5.939 -3.289 -6.140 1.00 0.00 O ATOM 872 CB ILE A 56 4.021 -3.214 -8.784 1.00 0.00 C ATOM 873 CG1 ILE A 56 3.243 -2.108 -9.500 1.00 0.00 C ATOM 874 CG2 ILE A 56 3.653 -4.604 -9.306 1.00 0.00 C ATOM 875 CD1 ILE A 56 3.238 -2.332 -11.013 1.00 0.00 C ATOM 0 H ILE A 56 4.393 -1.113 -7.350 1.00 0.00 H new ATOM 0 HA ILE A 56 2.879 -3.628 -7.064 1.00 0.00 H new ATOM 0 HB ILE A 56 5.077 -3.057 -9.002 1.00 0.00 H new ATOM 0 HG12 ILE A 56 2.218 -2.081 -9.129 1.00 0.00 H new ATOM 0 HG13 ILE A 56 3.689 -1.140 -9.274 1.00 0.00 H new ATOM 0 HG21 ILE A 56 3.800 -4.638 -10.385 1.00 0.00 H new ATOM 0 HG22 ILE A 56 4.287 -5.351 -8.829 1.00 0.00 H new ATOM 0 HG23 ILE A 56 2.609 -4.814 -9.076 1.00 0.00 H new ATOM 0 HD11 ILE A 56 2.678 -1.532 -11.497 1.00 0.00 H new ATOM 0 HD12 ILE A 56 4.263 -2.334 -11.384 1.00 0.00 H new ATOM 0 HD13 ILE A 56 2.769 -3.290 -11.237 1.00 0.00 H new