USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 hydrogens (8 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 NoAdj-H: B 210 SEP H2 : B 210 SEP N : B 209 SER C :(H bumps) USER MOD NoAdj-H: B 214 SEP H2 : B 214 SEP N : B 213 GLY C :(H bumps) USER MOD Single : A 240 TYR OH : rot 180:sc= 0 USER MOD Single : A 242 GLN : amide:sc= -1.23 K(o=-1.2,f=-3.9!) USER MOD Single : A 244 THR OG1 : rot 180:sc= 0.00995 USER MOD Single : A 245 THR OG1 : rot 180:sc= 0.15 USER MOD Single : A 247 GLN : amide:sc= 1.55 K(o=1.5,f=-0.088) USER MOD Single : A 249 GLN :FLIP amide:sc= -0.47 F(o=-1.1,f=-0.47) USER MOD Single : A 251 TYR OH : rot 180:sc= -0.315 USER MOD Single : A 254 HIS :FLIP no HD1:sc= -3.17! C(o=-6.7!,f=-3.2!) USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 257 THR OG1 : rot 180:sc= 0 USER MOD Single : A 260 SER OG : rot 44:sc= 0.0945 USER MOD Single : A 261 THR OG1 : rot 180:sc= 0 USER MOD Single : A 263 HIS : no HE2:sc= -0.119 K(o=-0.12,f=-1.6) USER MOD Single : B 208 THR OG1 : rot -22:sc= 0.206 USER MOD Single : B 209 SER OG : rot 41:sc= 0.432 USER MOD Single : B 217 GLN : amide:sc= -0.0224 X(o=-0.022,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 235 10.520 7.484 2.815 1.00 15.00 N ATOM 2 CA GLU A 235 11.342 6.562 2.000 1.00 15.00 C ATOM 3 C GLU A 235 11.137 5.126 2.454 1.00 15.00 C ATOM 4 O GLU A 235 11.420 4.787 3.598 1.00 15.00 O ATOM 5 CB GLU A 235 12.823 6.934 2.106 1.00 15.00 C ATOM 6 CG GLU A 235 13.110 8.368 1.701 1.00 15.00 C ATOM 7 CD GLU A 235 12.448 8.731 0.392 1.00 15.00 C ATOM 8 OE1 GLU A 235 13.106 8.634 -0.661 1.00 15.00 O ATOM 9 OE2 GLU A 235 11.260 9.099 0.411 1.00 15.00 O1- ATOM 0 HA GLU A 235 11.028 6.651 0.960 1.00 15.00 H new ATOM 0 HB2 GLU A 235 13.157 6.779 3.132 1.00 15.00 H new ATOM 0 HB3 GLU A 235 13.406 6.262 1.476 1.00 15.00 H new ATOM 0 HG2 GLU A 235 12.761 9.042 2.483 1.00 15.00 H new ATOM 0 HG3 GLU A 235 14.187 8.511 1.614 1.00 15.00 H new ATOM 16 N LEU A 236 10.647 4.285 1.555 1.00 15.00 N ATOM 17 CA LEU A 236 10.379 2.892 1.882 1.00 15.00 C ATOM 18 C LEU A 236 11.504 2.012 1.355 1.00 15.00 C ATOM 19 O LEU A 236 12.385 2.493 0.638 1.00 15.00 O ATOM 20 CB LEU A 236 9.055 2.444 1.248 1.00 15.00 C ATOM 21 CG LEU A 236 7.910 3.454 1.329 1.00 15.00 C ATOM 22 CD1 LEU A 236 6.699 2.951 0.569 1.00 15.00 C ATOM 23 CD2 LEU A 236 7.544 3.733 2.775 1.00 15.00 C ATOM 0 H LEU A 236 10.427 4.543 0.593 1.00 15.00 H new ATOM 0 HA LEU A 236 10.312 2.796 2.966 1.00 15.00 H new ATOM 0 HB2 LEU A 236 9.236 2.210 0.199 1.00 15.00 H new ATOM 0 HB3 LEU A 236 8.736 1.520 1.730 1.00 15.00 H new ATOM 0 HG LEU A 236 8.245 4.384 0.871 1.00 15.00 H new ATOM 0 HD11 LEU A 236 5.895 3.684 0.639 1.00 15.00 H new ATOM 0 HD12 LEU A 236 6.963 2.801 -0.478 1.00 15.00 H new ATOM 0 HD13 LEU A 236 6.367 2.006 0.999 1.00 15.00 H new ATOM 0 HD21 LEU A 236 6.727 4.454 2.811 1.00 15.00 H new ATOM 0 HD22 LEU A 236 7.231 2.806 3.256 1.00 15.00 H new ATOM 0 HD23 LEU A 236 8.410 4.139 3.298 1.00 15.00 H new ATOM 35 N PRO A 237 11.506 0.720 1.711 1.00 15.00 N ATOM 36 CA PRO A 237 12.356 -0.269 1.044 1.00 15.00 C ATOM 37 C PRO A 237 11.880 -0.524 -0.375 1.00 15.00 C ATOM 38 O PRO A 237 10.756 -0.179 -0.748 1.00 15.00 O ATOM 39 CB PRO A 237 12.193 -1.539 1.892 1.00 15.00 C ATOM 40 CG PRO A 237 11.553 -1.097 3.166 1.00 15.00 C ATOM 41 CD PRO A 237 10.758 0.136 2.837 1.00 15.00 C ATOM 0 HA PRO A 237 13.392 0.062 0.968 1.00 15.00 H new ATOM 0 HB2 PRO A 237 11.575 -2.275 1.379 1.00 15.00 H new ATOM 0 HB3 PRO A 237 13.158 -2.009 2.082 1.00 15.00 H new ATOM 0 HG2 PRO A 237 10.909 -1.879 3.568 1.00 15.00 H new ATOM 0 HG3 PRO A 237 12.306 -0.883 3.925 1.00 15.00 H new ATOM 0 HD2 PRO A 237 9.733 -0.107 2.558 1.00 15.00 H new ATOM 0 HD3 PRO A 237 10.704 0.820 3.684 1.00 15.00 H new ATOM 49 N GLU A 238 12.736 -1.158 -1.137 1.00 15.00 N ATOM 50 CA GLU A 238 12.498 -1.373 -2.558 1.00 15.00 C ATOM 51 C GLU A 238 11.363 -2.369 -2.786 1.00 15.00 C ATOM 52 O GLU A 238 11.369 -3.482 -2.251 1.00 15.00 O ATOM 53 CB GLU A 238 13.782 -1.885 -3.223 1.00 15.00 C ATOM 54 CG GLU A 238 13.639 -2.172 -4.711 1.00 15.00 C ATOM 55 CD GLU A 238 13.418 -0.920 -5.534 1.00 15.00 C ATOM 56 OE1 GLU A 238 12.360 -0.280 -5.383 1.00 15.00 O ATOM 57 OE2 GLU A 238 14.301 -0.581 -6.352 1.00 15.00 O1- ATOM 0 H GLU A 238 13.618 -1.542 -0.799 1.00 15.00 H new ATOM 0 HA GLU A 238 12.206 -0.422 -3.003 1.00 15.00 H new ATOM 0 HB2 GLU A 238 14.571 -1.147 -3.080 1.00 15.00 H new ATOM 0 HB3 GLU A 238 14.102 -2.796 -2.717 1.00 15.00 H new ATOM 0 HG2 GLU A 238 14.536 -2.680 -5.066 1.00 15.00 H new ATOM 0 HG3 GLU A 238 12.803 -2.855 -4.866 1.00 15.00 H new ATOM 64 N GLY A 239 10.387 -1.954 -3.587 1.00 15.00 N ATOM 65 CA GLY A 239 9.284 -2.826 -3.928 1.00 15.00 C ATOM 66 C GLY A 239 7.925 -2.270 -3.539 1.00 15.00 C ATOM 67 O GLY A 239 6.899 -2.794 -3.967 1.00 15.00 O ATOM 0 H GLY A 239 10.343 -1.025 -4.006 1.00 15.00 H new ATOM 0 HA2 GLY A 239 9.297 -3.011 -5.002 1.00 15.00 H new ATOM 0 HA3 GLY A 239 9.427 -3.788 -3.437 1.00 15.00 H new ATOM 71 N TYR A 240 7.902 -1.235 -2.713 1.00 15.00 N ATOM 72 CA TYR A 240 6.634 -0.651 -2.283 1.00 15.00 C ATOM 73 C TYR A 240 6.262 0.529 -3.160 1.00 15.00 C ATOM 74 O TYR A 240 7.061 1.448 -3.349 1.00 15.00 O ATOM 75 CB TYR A 240 6.695 -0.165 -0.832 1.00 15.00 C ATOM 76 CG TYR A 240 7.036 -1.226 0.179 1.00 15.00 C ATOM 77 CD1 TYR A 240 8.325 -1.344 0.667 1.00 15.00 C ATOM 78 CD2 TYR A 240 6.070 -2.099 0.653 1.00 15.00 C ATOM 79 CE1 TYR A 240 8.647 -2.304 1.597 1.00 15.00 C ATOM 80 CE2 TYR A 240 6.384 -3.068 1.583 1.00 15.00 C ATOM 81 CZ TYR A 240 7.676 -3.169 2.051 1.00 15.00 C ATOM 82 OH TYR A 240 7.992 -4.129 2.982 1.00 15.00 O ATOM 0 H TYR A 240 8.733 -0.785 -2.330 1.00 15.00 H new ATOM 0 HA TYR A 240 5.884 -1.438 -2.368 1.00 15.00 H new ATOM 0 HB2 TYR A 240 7.434 0.633 -0.763 1.00 15.00 H new ATOM 0 HB3 TYR A 240 5.731 0.270 -0.569 1.00 15.00 H new ATOM 0 HD1 TYR A 240 9.091 -0.671 0.312 1.00 15.00 H new ATOM 0 HD2 TYR A 240 5.056 -2.020 0.289 1.00 15.00 H new ATOM 0 HE1 TYR A 240 9.658 -2.380 1.970 1.00 15.00 H new ATOM 0 HE2 TYR A 240 5.622 -3.744 1.942 1.00 15.00 H new ATOM 0 HH TYR A 240 7.192 -4.654 3.195 1.00 15.00 H new ATOM 92 N GLU A 241 5.049 0.515 -3.675 1.00 15.00 N ATOM 93 CA GLU A 241 4.525 1.660 -4.388 1.00 15.00 C ATOM 94 C GLU A 241 3.480 2.363 -3.531 1.00 15.00 C ATOM 95 O GLU A 241 2.620 1.722 -2.921 1.00 15.00 O ATOM 96 CB GLU A 241 3.943 1.243 -5.743 1.00 15.00 C ATOM 97 CG GLU A 241 2.973 0.074 -5.684 1.00 15.00 C ATOM 98 CD GLU A 241 2.435 -0.281 -7.053 1.00 15.00 C ATOM 99 OE1 GLU A 241 3.123 -1.007 -7.800 1.00 15.00 O ATOM 100 OE2 GLU A 241 1.339 0.193 -7.403 1.00 15.00 O1- ATOM 0 H GLU A 241 4.409 -0.277 -3.613 1.00 15.00 H new ATOM 0 HA GLU A 241 5.340 2.357 -4.586 1.00 15.00 H new ATOM 0 HB2 GLU A 241 3.432 2.100 -6.183 1.00 15.00 H new ATOM 0 HB3 GLU A 241 4.764 0.983 -6.411 1.00 15.00 H new ATOM 0 HG2 GLU A 241 3.475 -0.793 -5.255 1.00 15.00 H new ATOM 0 HG3 GLU A 241 2.144 0.323 -5.021 1.00 15.00 H new ATOM 107 N GLN A 242 3.551 3.684 -3.493 1.00 15.00 N ATOM 108 CA GLN A 242 2.634 4.465 -2.683 1.00 15.00 C ATOM 109 C GLN A 242 1.420 4.798 -3.524 1.00 15.00 C ATOM 110 O GLN A 242 1.505 5.549 -4.498 1.00 15.00 O ATOM 111 CB GLN A 242 3.314 5.748 -2.187 1.00 15.00 C ATOM 112 CG GLN A 242 2.677 6.379 -0.949 1.00 15.00 C ATOM 113 CD GLN A 242 1.268 6.889 -1.172 1.00 15.00 C ATOM 114 OE1 GLN A 242 1.062 8.015 -1.612 1.00 15.00 O ATOM 115 NE2 GLN A 242 0.286 6.074 -0.822 1.00 15.00 N ATOM 0 H GLN A 242 4.233 4.236 -4.013 1.00 15.00 H new ATOM 0 HA GLN A 242 2.331 3.891 -1.807 1.00 15.00 H new ATOM 0 HB2 GLN A 242 4.358 5.526 -1.967 1.00 15.00 H new ATOM 0 HB3 GLN A 242 3.307 6.480 -2.994 1.00 15.00 H new ATOM 0 HG2 GLN A 242 2.663 5.643 -0.145 1.00 15.00 H new ATOM 0 HG3 GLN A 242 3.303 7.206 -0.613 1.00 15.00 H new ATOM 0 HE21 GLN A 242 0.499 5.145 -0.460 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -0.684 6.375 -0.914 1.00 15.00 H new ATOM 124 N ARG A 243 0.298 4.211 -3.163 1.00 15.00 N ATOM 125 CA ARG A 243 -0.897 4.365 -3.957 1.00 15.00 C ATOM 126 C ARG A 243 -1.916 5.265 -3.279 1.00 15.00 C ATOM 127 O ARG A 243 -2.300 5.052 -2.128 1.00 15.00 O ATOM 128 CB ARG A 243 -1.520 3.014 -4.272 1.00 15.00 C ATOM 129 CG ARG A 243 -2.707 3.148 -5.196 1.00 15.00 C ATOM 130 CD ARG A 243 -3.112 1.821 -5.795 1.00 15.00 C ATOM 131 NE ARG A 243 -3.990 1.966 -6.968 1.00 15.00 N ATOM 132 CZ ARG A 243 -5.019 2.820 -7.101 1.00 15.00 C ATOM 133 NH1 ARG A 243 -5.388 3.632 -6.113 1.00 15.00 N1+ ATOM 134 NH2 ARG A 243 -5.709 2.820 -8.232 1.00 15.00 N ATOM 0 H ARG A 243 0.191 3.629 -2.332 1.00 15.00 H new ATOM 0 HA ARG A 243 -0.599 4.841 -4.891 1.00 15.00 H new ATOM 0 HB2 ARG A 243 -0.773 2.367 -4.731 1.00 15.00 H new ATOM 0 HB3 ARG A 243 -1.833 2.533 -3.345 1.00 15.00 H new ATOM 0 HG2 ARG A 243 -3.549 3.569 -4.646 1.00 15.00 H new ATOM 0 HG3 ARG A 243 -2.466 3.848 -5.996 1.00 15.00 H new ATOM 0 HD2 ARG A 243 -2.217 1.270 -6.083 1.00 15.00 H new ATOM 0 HD3 ARG A 243 -3.622 1.226 -5.037 1.00 15.00 H new ATOM 0 HE ARG A 243 -3.797 1.355 -7.762 1.00 15.00 H new ATOM 0 HH11 ARG A 243 -4.885 3.617 -5.226 1.00 15.00 H new ATOM 0 HH12 ARG A 243 -6.173 4.270 -6.243 1.00 15.00 H new ATOM 0 HH21 ARG A 243 -5.456 2.179 -8.984 1.00 15.00 H new ATOM 0 HH22 ARG A 243 -6.493 3.461 -8.351 1.00 15.00 H new ATOM 148 N THR A 244 -2.351 6.257 -4.028 1.00 15.00 N ATOM 149 CA THR A 244 -3.373 7.185 -3.600 1.00 15.00 C ATOM 150 C THR A 244 -4.622 7.010 -4.457 1.00 15.00 C ATOM 151 O THR A 244 -4.551 7.063 -5.687 1.00 15.00 O ATOM 152 CB THR A 244 -2.871 8.638 -3.721 1.00 15.00 C ATOM 153 OG1 THR A 244 -2.042 8.768 -4.887 1.00 15.00 O ATOM 154 CG2 THR A 244 -2.094 9.059 -2.488 1.00 15.00 C ATOM 0 H THR A 244 -1.997 6.443 -4.967 1.00 15.00 H new ATOM 0 HA THR A 244 -3.611 6.978 -2.557 1.00 15.00 H new ATOM 0 HB THR A 244 -3.739 9.291 -3.811 1.00 15.00 H new ATOM 0 HG1 THR A 244 -1.726 9.693 -4.962 1.00 15.00 H new ATOM 0 HG21 THR A 244 -1.754 10.088 -2.606 1.00 15.00 H new ATOM 0 HG22 THR A 244 -2.737 8.987 -1.611 1.00 15.00 H new ATOM 0 HG23 THR A 244 -1.232 8.405 -2.360 1.00 15.00 H new ATOM 162 N THR A 245 -5.749 6.762 -3.818 1.00 15.00 N ATOM 163 CA THR A 245 -7.013 6.682 -4.525 1.00 15.00 C ATOM 164 C THR A 245 -7.862 7.909 -4.212 1.00 15.00 C ATOM 165 O THR A 245 -7.728 8.496 -3.136 1.00 15.00 O ATOM 166 CB THR A 245 -7.781 5.364 -4.206 1.00 15.00 C ATOM 167 OG1 THR A 245 -9.150 5.455 -4.618 1.00 15.00 O ATOM 168 CG2 THR A 245 -7.720 5.001 -2.727 1.00 15.00 C ATOM 0 H THR A 245 -5.815 6.612 -2.811 1.00 15.00 H new ATOM 0 HA THR A 245 -6.801 6.665 -5.594 1.00 15.00 H new ATOM 0 HB THR A 245 -7.283 4.574 -4.769 1.00 15.00 H new ATOM 0 HG1 THR A 245 -9.611 4.616 -4.409 1.00 15.00 H new ATOM 0 HG21 THR A 245 -8.270 4.075 -2.557 1.00 15.00 H new ATOM 0 HG22 THR A 245 -6.681 4.866 -2.428 1.00 15.00 H new ATOM 0 HG23 THR A 245 -8.166 5.802 -2.137 1.00 15.00 H new ATOM 176 N VAL A 246 -8.703 8.313 -5.169 1.00 15.00 N ATOM 177 CA VAL A 246 -9.608 9.456 -4.994 1.00 15.00 C ATOM 178 C VAL A 246 -10.479 9.258 -3.754 1.00 15.00 C ATOM 179 O VAL A 246 -11.052 10.205 -3.211 1.00 15.00 O ATOM 180 CB VAL A 246 -10.506 9.654 -6.238 1.00 15.00 C ATOM 181 CG1 VAL A 246 -11.380 10.894 -6.102 1.00 15.00 C ATOM 182 CG2 VAL A 246 -9.660 9.742 -7.496 1.00 15.00 C ATOM 0 H VAL A 246 -8.777 7.862 -6.081 1.00 15.00 H new ATOM 0 HA VAL A 246 -8.996 10.349 -4.866 1.00 15.00 H new ATOM 0 HB VAL A 246 -11.163 8.787 -6.314 1.00 15.00 H new ATOM 0 HG11 VAL A 246 -11.998 11.003 -6.993 1.00 15.00 H new ATOM 0 HG12 VAL A 246 -12.021 10.793 -5.226 1.00 15.00 H new ATOM 0 HG13 VAL A 246 -10.747 11.774 -5.989 1.00 15.00 H new ATOM 0 HG21 VAL A 246 -10.308 9.881 -8.361 1.00 15.00 H new ATOM 0 HG22 VAL A 246 -8.975 10.586 -7.416 1.00 15.00 H new ATOM 0 HG23 VAL A 246 -9.088 8.822 -7.615 1.00 15.00 H new ATOM 192 N GLN A 247 -10.554 8.008 -3.319 1.00 15.00 N ATOM 193 CA GLN A 247 -11.170 7.635 -2.058 1.00 15.00 C ATOM 194 C GLN A 247 -10.686 8.536 -0.917 1.00 15.00 C ATOM 195 O GLN A 247 -11.467 8.936 -0.056 1.00 15.00 O ATOM 196 CB GLN A 247 -10.804 6.190 -1.761 1.00 15.00 C ATOM 197 CG GLN A 247 -11.263 5.684 -0.414 1.00 15.00 C ATOM 198 CD GLN A 247 -12.746 5.388 -0.362 1.00 15.00 C ATOM 199 OE1 GLN A 247 -13.566 6.266 -0.089 1.00 15.00 O ATOM 200 NE2 GLN A 247 -13.093 4.133 -0.582 1.00 15.00 N ATOM 0 H GLN A 247 -10.183 7.215 -3.841 1.00 15.00 H new ATOM 0 HA GLN A 247 -12.251 7.752 -2.137 1.00 15.00 H new ATOM 0 HB2 GLN A 247 -11.232 5.555 -2.537 1.00 15.00 H new ATOM 0 HB3 GLN A 247 -9.721 6.084 -1.823 1.00 15.00 H new ATOM 0 HG2 GLN A 247 -10.709 4.779 -0.165 1.00 15.00 H new ATOM 0 HG3 GLN A 247 -11.020 6.425 0.347 1.00 15.00 H new ATOM 0 HE21 GLN A 247 -12.380 3.438 -0.805 1.00 15.00 H new ATOM 0 HE22 GLN A 247 -14.074 3.858 -0.529 1.00 15.00 H new ATOM 209 N GLY A 248 -9.391 8.841 -0.915 1.00 15.00 N ATOM 210 CA GLY A 248 -8.836 9.717 0.100 1.00 15.00 C ATOM 211 C GLY A 248 -7.839 9.016 1.003 1.00 15.00 C ATOM 212 O GLY A 248 -7.191 9.653 1.835 1.00 15.00 O ATOM 0 H GLY A 248 -8.717 8.497 -1.599 1.00 15.00 H new ATOM 0 HA2 GLY A 248 -8.348 10.563 -0.384 1.00 15.00 H new ATOM 0 HA3 GLY A 248 -9.646 10.121 0.707 1.00 15.00 H new ATOM 216 N GLN A 249 -7.717 7.705 0.847 1.00 15.00 N ATOM 217 CA GLN A 249 -6.816 6.917 1.680 1.00 15.00 C ATOM 218 C GLN A 249 -5.549 6.520 0.922 1.00 15.00 C ATOM 219 O GLN A 249 -5.564 6.351 -0.303 1.00 15.00 O ATOM 220 CB GLN A 249 -7.510 5.653 2.193 1.00 15.00 C ATOM 221 CG GLN A 249 -8.422 5.869 3.393 1.00 15.00 C ATOM 222 CD GLN A 249 -9.711 6.585 3.050 1.00 15.00 C ATOM 223 OE1 GLN A 249 -10.710 5.821 2.648 1.00 15.00 O flip ATOM 224 NE2 GLN A 249 -9.804 7.813 3.137 1.00 15.00 N flip ATOM 0 H GLN A 249 -8.230 7.164 0.151 1.00 15.00 H new ATOM 0 HA GLN A 249 -6.536 7.546 2.525 1.00 15.00 H new ATOM 0 HB2 GLN A 249 -8.096 5.222 1.381 1.00 15.00 H new ATOM 0 HB3 GLN A 249 -6.749 4.920 2.460 1.00 15.00 H new ATOM 0 HG2 GLN A 249 -8.660 4.903 3.838 1.00 15.00 H new ATOM 0 HG3 GLN A 249 -7.886 6.444 4.148 1.00 15.00 H new ATOM 0 HE21 GLN A 249 -9.006 8.364 3.453 1.00 15.00 H new ATOM 0 HE22 GLN A 249 -10.679 8.277 2.893 1.00 15.00 H new ATOM 233 N VAL A 250 -4.458 6.375 1.664 1.00 15.00 N ATOM 234 CA VAL A 250 -3.199 5.888 1.112 1.00 15.00 C ATOM 235 C VAL A 250 -2.991 4.420 1.481 1.00 15.00 C ATOM 236 O VAL A 250 -3.029 4.063 2.658 1.00 15.00 O ATOM 237 CB VAL A 250 -1.991 6.721 1.621 1.00 15.00 C ATOM 238 CG1 VAL A 250 -2.013 8.117 1.026 1.00 15.00 C ATOM 239 CG2 VAL A 250 -1.977 6.807 3.143 1.00 15.00 C ATOM 0 H VAL A 250 -4.420 6.590 2.660 1.00 15.00 H new ATOM 0 HA VAL A 250 -3.257 5.992 0.028 1.00 15.00 H new ATOM 0 HB VAL A 250 -1.083 6.211 1.298 1.00 15.00 H new ATOM 0 HG11 VAL A 250 -1.158 8.684 1.396 1.00 15.00 H new ATOM 0 HG12 VAL A 250 -1.962 8.050 -0.061 1.00 15.00 H new ATOM 0 HG13 VAL A 250 -2.935 8.621 1.315 1.00 15.00 H new ATOM 0 HG21 VAL A 250 -1.119 7.397 3.466 1.00 15.00 H new ATOM 0 HG22 VAL A 250 -2.895 7.282 3.489 1.00 15.00 H new ATOM 0 HG23 VAL A 250 -1.907 5.804 3.563 1.00 15.00 H new ATOM 249 N TYR A 251 -2.794 3.562 0.490 1.00 15.00 N ATOM 250 CA TYR A 251 -2.547 2.159 0.781 1.00 15.00 C ATOM 251 C TYR A 251 -1.261 1.663 0.127 1.00 15.00 C ATOM 252 O TYR A 251 -1.035 1.852 -1.074 1.00 15.00 O ATOM 253 CB TYR A 251 -3.770 1.277 0.439 1.00 15.00 C ATOM 254 CG TYR A 251 -4.279 1.263 -1.003 1.00 15.00 C ATOM 255 CD1 TYR A 251 -5.112 2.265 -1.514 1.00 15.00 C ATOM 256 CD2 TYR A 251 -4.007 0.177 -1.830 1.00 15.00 C ATOM 257 CE1 TYR A 251 -5.638 2.166 -2.790 1.00 15.00 C ATOM 258 CE2 TYR A 251 -4.511 0.085 -3.095 1.00 15.00 C ATOM 259 CZ TYR A 251 -5.336 1.074 -3.572 1.00 15.00 C ATOM 260 OH TYR A 251 -5.864 0.979 -4.834 1.00 15.00 O ATOM 0 H TYR A 251 -2.800 3.805 -0.501 1.00 15.00 H new ATOM 0 HA TYR A 251 -2.398 2.071 1.857 1.00 15.00 H new ATOM 0 HB2 TYR A 251 -3.526 0.251 0.714 1.00 15.00 H new ATOM 0 HB3 TYR A 251 -4.595 1.591 1.079 1.00 15.00 H new ATOM 0 HD1 TYR A 251 -5.347 3.126 -0.905 1.00 15.00 H new ATOM 0 HD2 TYR A 251 -3.377 -0.618 -1.459 1.00 15.00 H new ATOM 0 HE1 TYR A 251 -6.284 2.943 -3.171 1.00 15.00 H new ATOM 0 HE2 TYR A 251 -4.262 -0.761 -3.718 1.00 15.00 H new ATOM 0 HH TYR A 251 -5.554 0.151 -5.257 1.00 15.00 H new ATOM 270 N PHE A 252 -0.416 1.026 0.945 1.00 15.00 N ATOM 271 CA PHE A 252 0.912 0.588 0.520 1.00 15.00 C ATOM 272 C PHE A 252 0.883 -0.813 -0.047 1.00 15.00 C ATOM 273 O PHE A 252 0.653 -1.785 0.682 1.00 15.00 O ATOM 274 CB PHE A 252 1.904 0.620 1.689 1.00 15.00 C ATOM 275 CG PHE A 252 2.386 2.003 2.022 1.00 15.00 C ATOM 276 CD1 PHE A 252 2.128 2.572 3.264 1.00 15.00 C ATOM 277 CD2 PHE A 252 3.074 2.751 1.081 1.00 15.00 C ATOM 278 CE1 PHE A 252 2.548 3.855 3.552 1.00 15.00 C ATOM 279 CE2 PHE A 252 3.502 4.031 1.370 1.00 15.00 C ATOM 280 CZ PHE A 252 3.236 4.584 2.606 1.00 15.00 C ATOM 0 H PHE A 252 -0.635 0.802 1.916 1.00 15.00 H new ATOM 0 HA PHE A 252 1.234 1.282 -0.256 1.00 15.00 H new ATOM 0 HB2 PHE A 252 1.431 0.186 2.570 1.00 15.00 H new ATOM 0 HB3 PHE A 252 2.762 -0.007 1.446 1.00 15.00 H new ATOM 0 HD1 PHE A 252 1.593 2.004 4.011 1.00 15.00 H new ATOM 0 HD2 PHE A 252 3.278 2.327 0.109 1.00 15.00 H new ATOM 0 HE1 PHE A 252 2.337 4.288 4.519 1.00 15.00 H new ATOM 0 HE2 PHE A 252 4.045 4.599 0.629 1.00 15.00 H new ATOM 0 HZ PHE A 252 3.567 5.587 2.832 1.00 15.00 H new ATOM 290 N LEU A 253 1.111 -0.911 -1.349 1.00 15.00 N ATOM 291 CA LEU A 253 1.196 -2.201 -2.013 1.00 15.00 C ATOM 292 C LEU A 253 2.593 -2.538 -2.484 1.00 15.00 C ATOM 293 O LEU A 253 3.307 -1.731 -3.080 1.00 15.00 O ATOM 294 CB LEU A 253 0.161 -2.354 -3.141 1.00 15.00 C ATOM 295 CG LEU A 253 -1.167 -2.970 -2.694 1.00 15.00 C ATOM 296 CD1 LEU A 253 -1.084 -4.474 -2.840 1.00 15.00 C ATOM 297 CD2 LEU A 253 -1.464 -2.578 -1.258 1.00 15.00 C ATOM 0 H LEU A 253 1.241 -0.110 -1.967 1.00 15.00 H new ATOM 0 HA LEU A 253 0.946 -2.936 -1.248 1.00 15.00 H new ATOM 0 HB2 LEU A 253 -0.034 -1.374 -3.575 1.00 15.00 H new ATOM 0 HB3 LEU A 253 0.589 -2.973 -3.930 1.00 15.00 H new ATOM 0 HG LEU A 253 -1.980 -2.597 -3.317 1.00 15.00 H new ATOM 0 HD11 LEU A 253 -2.026 -4.923 -2.524 1.00 15.00 H new ATOM 0 HD12 LEU A 253 -0.893 -4.728 -3.883 1.00 15.00 H new ATOM 0 HD13 LEU A 253 -0.274 -4.856 -2.219 1.00 15.00 H new ATOM 0 HD21 LEU A 253 -2.411 -3.021 -0.948 1.00 15.00 H new ATOM 0 HD22 LEU A 253 -0.665 -2.939 -0.610 1.00 15.00 H new ATOM 0 HD23 LEU A 253 -1.529 -1.493 -1.183 1.00 15.00 H new ATOM 309 N HIS A 254 2.945 -3.769 -2.185 1.00 15.00 N ATOM 310 CA HIS A 254 4.224 -4.358 -2.540 1.00 15.00 C ATOM 311 C HIS A 254 3.982 -5.780 -2.948 1.00 15.00 C ATOM 312 O HIS A 254 3.797 -6.640 -2.082 1.00 15.00 O ATOM 313 CB HIS A 254 5.184 -4.349 -1.337 1.00 15.00 C ATOM 314 CG HIS A 254 6.368 -5.279 -1.446 1.00 15.00 C ATOM 315 ND1 HIS A 254 7.584 -5.114 -2.016 1.00 15.00 N flip ATOM 316 CD2 HIS A 254 6.374 -6.562 -0.922 1.00 15.00 C flip ATOM 317 CE1 HIS A 254 8.288 -6.277 -1.836 1.00 15.00 C flip ATOM 318 NE2 HIS A 254 7.537 -7.137 -1.176 1.00 15.00 N flip ATOM 0 H HIS A 254 2.335 -4.408 -1.674 1.00 15.00 H new ATOM 0 HA HIS A 254 4.673 -3.782 -3.349 1.00 15.00 H new ATOM 0 HB2 HIS A 254 5.553 -3.333 -1.196 1.00 15.00 H new ATOM 0 HB3 HIS A 254 4.620 -4.610 -0.442 1.00 15.00 H new ATOM 0 HD2 HIS A 254 5.555 -7.021 -0.388 1.00 15.00 H new ATOM 0 HE1 HIS A 254 9.296 -6.459 -2.180 1.00 15.00 H new ATOM 0 HE2 HIS A 254 7.807 -8.083 -0.908 1.00 15.00 H new ATOM 327 N THR A 255 3.936 -6.077 -4.220 1.00 15.00 N ATOM 328 CA THR A 255 3.729 -7.456 -4.532 1.00 15.00 C ATOM 329 C THR A 255 5.036 -8.123 -4.936 1.00 15.00 C ATOM 330 O THR A 255 5.445 -8.152 -6.095 1.00 15.00 O ATOM 331 CB THR A 255 2.639 -7.637 -5.618 1.00 15.00 C ATOM 332 OG1 THR A 255 2.492 -9.020 -5.948 1.00 15.00 O ATOM 333 CG2 THR A 255 2.945 -6.832 -6.875 1.00 15.00 C ATOM 0 H THR A 255 4.032 -5.431 -5.004 1.00 15.00 H new ATOM 0 HA THR A 255 3.367 -7.950 -3.630 1.00 15.00 H new ATOM 0 HB THR A 255 1.704 -7.261 -5.204 1.00 15.00 H new ATOM 0 HG1 THR A 255 1.799 -9.121 -6.634 1.00 15.00 H new ATOM 0 HG21 THR A 255 2.155 -6.989 -7.609 1.00 15.00 H new ATOM 0 HG22 THR A 255 3.002 -5.773 -6.624 1.00 15.00 H new ATOM 0 HG23 THR A 255 3.898 -7.157 -7.293 1.00 15.00 H new ATOM 341 N GLN A 256 5.708 -8.603 -3.910 1.00 15.00 N ATOM 342 CA GLN A 256 6.554 -9.772 -3.969 1.00 15.00 C ATOM 343 C GLN A 256 5.760 -10.917 -3.373 1.00 15.00 C ATOM 344 O GLN A 256 5.702 -12.021 -3.907 1.00 15.00 O ATOM 345 CB GLN A 256 7.849 -9.545 -3.184 1.00 15.00 C ATOM 346 CG GLN A 256 8.745 -10.767 -3.085 1.00 15.00 C ATOM 347 CD GLN A 256 9.975 -10.513 -2.237 1.00 15.00 C ATOM 348 OE1 GLN A 256 10.488 -9.394 -2.188 1.00 15.00 O ATOM 349 NE2 GLN A 256 10.458 -11.544 -1.565 1.00 15.00 N ATOM 0 H GLN A 256 5.678 -8.175 -2.984 1.00 15.00 H new ATOM 0 HA GLN A 256 6.841 -9.992 -4.997 1.00 15.00 H new ATOM 0 HB2 GLN A 256 8.408 -8.737 -3.655 1.00 15.00 H new ATOM 0 HB3 GLN A 256 7.596 -9.213 -2.177 1.00 15.00 H new ATOM 0 HG2 GLN A 256 8.179 -11.596 -2.660 1.00 15.00 H new ATOM 0 HG3 GLN A 256 9.053 -11.071 -4.086 1.00 15.00 H new ATOM 0 HE21 GLN A 256 10.004 -12.455 -1.632 1.00 15.00 H new ATOM 0 HE22 GLN A 256 11.285 -11.429 -0.979 1.00 15.00 H new ATOM 358 N THR A 257 5.160 -10.604 -2.222 1.00 15.00 N ATOM 359 CA THR A 257 4.384 -11.541 -1.446 1.00 15.00 C ATOM 360 C THR A 257 2.998 -11.013 -1.186 1.00 15.00 C ATOM 361 O THR A 257 2.308 -11.374 -0.230 1.00 15.00 O ATOM 362 CB THR A 257 5.058 -11.775 -0.121 1.00 15.00 C ATOM 363 OG1 THR A 257 5.372 -10.502 0.472 1.00 15.00 O ATOM 364 CG2 THR A 257 6.328 -12.593 -0.268 1.00 15.00 C ATOM 0 H THR A 257 5.208 -9.674 -1.807 1.00 15.00 H new ATOM 0 HA THR A 257 4.312 -12.469 -2.013 1.00 15.00 H new ATOM 0 HB THR A 257 4.375 -12.339 0.515 1.00 15.00 H new ATOM 0 HG1 THR A 257 5.810 -10.643 1.337 1.00 15.00 H new ATOM 0 HG21 THR A 257 6.783 -12.738 0.712 1.00 15.00 H new ATOM 0 HG22 THR A 257 6.088 -13.563 -0.704 1.00 15.00 H new ATOM 0 HG23 THR A 257 7.027 -12.066 -0.918 1.00 15.00 H new ATOM 372 N GLY A 258 2.631 -10.202 -2.103 1.00 15.00 N ATOM 373 CA GLY A 258 1.357 -9.498 -2.099 1.00 15.00 C ATOM 374 C GLY A 258 1.074 -8.726 -0.817 1.00 15.00 C ATOM 375 O GLY A 258 0.234 -9.138 -0.018 1.00 15.00 O ATOM 0 H GLY A 258 3.210 -9.986 -2.914 1.00 15.00 H new ATOM 0 HA2 GLY A 258 1.335 -8.805 -2.940 1.00 15.00 H new ATOM 0 HA3 GLY A 258 0.556 -10.219 -2.260 1.00 15.00 H new ATOM 379 N VAL A 259 1.765 -7.606 -0.612 1.00 15.00 N ATOM 380 CA VAL A 259 1.488 -6.751 0.545 1.00 15.00 C ATOM 381 C VAL A 259 0.443 -5.705 0.240 1.00 15.00 C ATOM 382 O VAL A 259 0.672 -4.802 -0.556 1.00 15.00 O ATOM 383 CB VAL A 259 2.739 -6.039 1.114 1.00 15.00 C ATOM 384 CG1 VAL A 259 2.346 -4.966 2.123 1.00 15.00 C ATOM 385 CG2 VAL A 259 3.607 -7.068 1.785 1.00 15.00 C ATOM 0 H VAL A 259 2.511 -7.271 -1.222 1.00 15.00 H new ATOM 0 HA VAL A 259 1.118 -7.442 1.302 1.00 15.00 H new ATOM 0 HB VAL A 259 3.277 -5.555 0.299 1.00 15.00 H new ATOM 0 HG11 VAL A 259 3.244 -4.482 2.507 1.00 15.00 H new ATOM 0 HG12 VAL A 259 1.713 -4.224 1.637 1.00 15.00 H new ATOM 0 HG13 VAL A 259 1.800 -5.424 2.948 1.00 15.00 H new ATOM 0 HG21 VAL A 259 4.495 -6.585 2.193 1.00 15.00 H new ATOM 0 HG22 VAL A 259 3.050 -7.544 2.592 1.00 15.00 H new ATOM 0 HG23 VAL A 259 3.906 -7.822 1.057 1.00 15.00 H new ATOM 395 N SER A 260 -0.685 -5.842 0.904 1.00 15.00 N ATOM 396 CA SER A 260 -1.732 -4.821 0.892 1.00 15.00 C ATOM 397 C SER A 260 -1.991 -4.377 2.319 1.00 15.00 C ATOM 398 O SER A 260 -2.554 -5.130 3.116 1.00 15.00 O ATOM 399 CB SER A 260 -3.034 -5.320 0.236 1.00 15.00 C ATOM 400 OG SER A 260 -3.366 -6.622 0.688 1.00 15.00 O ATOM 0 H SER A 260 -0.910 -6.661 1.469 1.00 15.00 H new ATOM 0 HA SER A 260 -1.387 -3.981 0.289 1.00 15.00 H new ATOM 0 HB2 SER A 260 -3.848 -4.633 0.467 1.00 15.00 H new ATOM 0 HB3 SER A 260 -2.920 -5.326 -0.848 1.00 15.00 H new ATOM 0 HG SER A 260 -3.238 -6.674 1.658 1.00 15.00 H new ATOM 406 N THR A 261 -1.543 -3.176 2.657 1.00 15.00 N ATOM 407 CA THR A 261 -1.544 -2.745 4.054 1.00 15.00 C ATOM 408 C THR A 261 -1.893 -1.272 4.229 1.00 15.00 C ATOM 409 O THR A 261 -1.633 -0.444 3.353 1.00 15.00 O ATOM 410 CB THR A 261 -0.176 -3.009 4.718 1.00 15.00 C ATOM 411 OG1 THR A 261 0.887 -2.600 3.847 1.00 15.00 O ATOM 412 CG2 THR A 261 -0.008 -4.479 5.079 1.00 15.00 C ATOM 0 H THR A 261 -1.179 -2.489 1.997 1.00 15.00 H new ATOM 0 HA THR A 261 -2.321 -3.336 4.539 1.00 15.00 H new ATOM 0 HB THR A 261 -0.136 -2.425 5.637 1.00 15.00 H new ATOM 0 HG1 THR A 261 1.749 -2.771 4.280 1.00 15.00 H new ATOM 0 HG21 THR A 261 0.966 -4.630 5.545 1.00 15.00 H new ATOM 0 HG22 THR A 261 -0.793 -4.775 5.775 1.00 15.00 H new ATOM 0 HG23 THR A 261 -0.077 -5.086 4.176 1.00 15.00 H new ATOM 420 N TRP A 262 -2.502 -0.971 5.375 1.00 15.00 N ATOM 421 CA TRP A 262 -2.757 0.403 5.784 1.00 15.00 C ATOM 422 C TRP A 262 -1.489 1.046 6.324 1.00 15.00 C ATOM 423 O TRP A 262 -1.269 2.247 6.170 1.00 15.00 O ATOM 424 CB TRP A 262 -3.825 0.463 6.882 1.00 15.00 C ATOM 425 CG TRP A 262 -5.238 0.502 6.393 1.00 15.00 C ATOM 426 CD1 TRP A 262 -6.305 -0.178 6.914 1.00 15.00 C ATOM 427 CD2 TRP A 262 -5.752 1.255 5.290 1.00 15.00 C ATOM 428 NE1 TRP A 262 -7.443 0.139 6.235 1.00 15.00 N ATOM 429 CE2 TRP A 262 -7.131 1.001 5.230 1.00 15.00 C ATOM 430 CE3 TRP A 262 -5.189 2.127 4.349 1.00 15.00 C ATOM 431 CZ2 TRP A 262 -7.950 1.578 4.286 1.00 15.00 C ATOM 432 CZ3 TRP A 262 -6.015 2.694 3.399 1.00 15.00 C ATOM 433 CH2 TRP A 262 -7.386 2.411 3.380 1.00 15.00 C ATOM 0 H TRP A 262 -2.830 -1.671 6.041 1.00 15.00 H new ATOM 0 HA TRP A 262 -3.105 0.940 4.902 1.00 15.00 H new ATOM 0 HB2 TRP A 262 -3.706 -0.405 7.531 1.00 15.00 H new ATOM 0 HB3 TRP A 262 -3.645 1.346 7.495 1.00 15.00 H new ATOM 0 HD1 TRP A 262 -6.253 -0.867 7.744 1.00 15.00 H new ATOM 0 HE1 TRP A 262 -8.377 -0.213 6.446 1.00 15.00 H new ATOM 0 HE3 TRP A 262 -4.133 2.351 4.366 1.00 15.00 H new ATOM 0 HZ2 TRP A 262 -9.010 1.372 4.269 1.00 15.00 H new ATOM 0 HZ3 TRP A 262 -5.598 3.364 2.662 1.00 15.00 H new ATOM 0 HH2 TRP A 262 -8.008 2.868 2.625 1.00 15.00 H new ATOM 444 N HIS A 263 -0.673 0.239 6.994 1.00 15.00 N ATOM 445 CA HIS A 263 0.498 0.756 7.684 1.00 15.00 C ATOM 446 C HIS A 263 1.667 0.926 6.723 1.00 15.00 C ATOM 447 O HIS A 263 1.920 0.066 5.878 1.00 15.00 O ATOM 448 CB HIS A 263 0.898 -0.159 8.859 1.00 15.00 C ATOM 449 CG HIS A 263 1.803 -1.309 8.502 1.00 15.00 C ATOM 450 ND1 HIS A 263 3.169 -1.270 8.687 1.00 15.00 N ATOM 451 CD2 HIS A 263 1.534 -2.533 7.983 1.00 15.00 C ATOM 452 CE1 HIS A 263 3.697 -2.415 8.303 1.00 15.00 C ATOM 453 NE2 HIS A 263 2.729 -3.200 7.873 1.00 15.00 N ATOM 0 H HIS A 263 -0.802 -0.770 7.072 1.00 15.00 H new ATOM 0 HA HIS A 263 0.239 1.735 8.086 1.00 15.00 H new ATOM 0 HB2 HIS A 263 1.391 0.448 9.618 1.00 15.00 H new ATOM 0 HB3 HIS A 263 -0.009 -0.559 9.311 1.00 15.00 H new ATOM 0 HD1 HIS A 263 3.690 -0.478 9.063 1.00 15.00 H new ATOM 0 HD2 HIS A 263 0.561 -2.912 7.708 1.00 15.00 H new ATOM 0 HE1 HIS A 263 4.747 -2.668 8.335 1.00 15.00 H new ATOM 462 N ASP A 264 2.370 2.037 6.868 1.00 15.00 N ATOM 463 CA ASP A 264 3.622 2.253 6.152 1.00 15.00 C ATOM 464 C ASP A 264 4.588 1.116 6.486 1.00 15.00 C ATOM 465 O ASP A 264 4.730 0.738 7.646 1.00 15.00 O ATOM 466 CB ASP A 264 4.211 3.609 6.553 1.00 15.00 C ATOM 467 CG ASP A 264 5.433 4.007 5.747 1.00 15.00 C ATOM 468 OD1 ASP A 264 6.469 3.325 5.845 1.00 15.00 O ATOM 469 OD2 ASP A 264 5.369 5.032 5.039 1.00 15.00 O1- ATOM 0 H ASP A 264 2.096 2.808 7.477 1.00 15.00 H new ATOM 0 HA ASP A 264 3.447 2.260 5.076 1.00 15.00 H new ATOM 0 HB2 ASP A 264 3.445 4.376 6.437 1.00 15.00 H new ATOM 0 HB3 ASP A 264 4.477 3.581 7.610 1.00 15.00 H new ATOM 474 N PRO A 265 5.244 0.530 5.485 1.00 15.00 N ATOM 475 CA PRO A 265 6.102 -0.635 5.690 1.00 15.00 C ATOM 476 C PRO A 265 7.484 -0.298 6.199 1.00 15.00 C ATOM 477 O PRO A 265 8.227 -1.171 6.647 1.00 15.00 O ATOM 478 CB PRO A 265 6.180 -1.243 4.301 1.00 15.00 C ATOM 479 CG PRO A 265 6.072 -0.073 3.381 1.00 15.00 C ATOM 480 CD PRO A 265 5.182 0.928 4.068 1.00 15.00 C ATOM 0 HA PRO A 265 5.698 -1.296 6.456 1.00 15.00 H new ATOM 0 HB2 PRO A 265 7.117 -1.780 4.154 1.00 15.00 H new ATOM 0 HB3 PRO A 265 5.374 -1.957 4.133 1.00 15.00 H new ATOM 0 HG2 PRO A 265 7.054 0.355 3.180 1.00 15.00 H new ATOM 0 HG3 PRO A 265 5.652 -0.372 2.421 1.00 15.00 H new ATOM 0 HD2 PRO A 265 5.538 1.948 3.922 1.00 15.00 H new ATOM 0 HD3 PRO A 265 4.163 0.888 3.684 1.00 15.00 H new ATOM 488 N ARG A 266 7.832 0.957 6.106 1.00 15.00 N ATOM 489 CA ARG A 266 9.104 1.426 6.596 1.00 15.00 C ATOM 490 C ARG A 266 8.975 1.694 8.075 1.00 15.00 C ATOM 491 O ARG A 266 9.927 2.060 8.764 1.00 15.00 O ATOM 492 CB ARG A 266 9.464 2.684 5.857 1.00 15.00 C ATOM 493 CG ARG A 266 10.913 3.093 6.008 1.00 15.00 C ATOM 494 CD ARG A 266 11.858 2.062 5.420 1.00 15.00 C ATOM 495 NE ARG A 266 13.182 2.624 5.165 1.00 15.00 N ATOM 496 CZ ARG A 266 14.309 2.170 5.710 1.00 15.00 C ATOM 497 NH1 ARG A 266 14.279 1.152 6.567 1.00 15.00 N1+ ATOM 498 NH2 ARG A 266 15.465 2.741 5.403 1.00 15.00 N ATOM 0 H ARG A 266 7.246 1.682 5.691 1.00 15.00 H new ATOM 0 HA ARG A 266 9.887 0.685 6.436 1.00 15.00 H new ATOM 0 HB2 ARG A 266 9.244 2.547 4.798 1.00 15.00 H new ATOM 0 HB3 ARG A 266 8.829 3.496 6.212 1.00 15.00 H new ATOM 0 HG2 ARG A 266 11.072 4.053 5.516 1.00 15.00 H new ATOM 0 HG3 ARG A 266 11.142 3.234 7.064 1.00 15.00 H new ATOM 0 HD2 ARG A 266 11.947 1.218 6.104 1.00 15.00 H new ATOM 0 HD3 ARG A 266 11.442 1.676 4.490 1.00 15.00 H new ATOM 0 HE ARG A 266 13.248 3.417 4.527 1.00 15.00 H new ATOM 0 HH11 ARG A 266 13.390 0.715 6.809 1.00 15.00 H new ATOM 0 HH12 ARG A 266 15.145 0.808 6.981 1.00 15.00 H new ATOM 0 HH21 ARG A 266 15.489 3.525 4.751 1.00 15.00 H new ATOM 0 HH22 ARG A 266 16.330 2.396 5.818 1.00 15.00 H new ATOM 512 N ILE A 267 7.758 1.513 8.528 1.00 15.00 N ATOM 513 CA ILE A 267 7.427 1.657 9.942 1.00 15.00 C ATOM 514 C ILE A 267 8.038 0.508 10.734 1.00 15.00 C ATOM 515 O ILE A 267 7.498 -0.615 10.664 1.00 15.00 O ATOM 516 CB ILE A 267 5.900 1.696 10.199 1.00 15.00 C ATOM 517 CG1 ILE A 267 5.249 2.882 9.480 1.00 15.00 C ATOM 518 CG2 ILE A 267 5.606 1.761 11.692 1.00 15.00 C ATOM 519 CD1 ILE A 267 5.834 4.229 9.855 1.00 15.00 C ATOM 520 OXT ILE A 267 9.068 0.727 11.407 1.00 15.00 O ATOM 0 H ILE A 267 6.965 1.262 7.937 1.00 15.00 H new ATOM 0 HA ILE A 267 7.840 2.612 10.268 1.00 15.00 H new ATOM 0 HB ILE A 267 5.473 0.777 9.798 1.00 15.00 H new ATOM 0 HG12 ILE A 267 5.350 2.741 8.404 1.00 15.00 H new ATOM 0 HG13 ILE A 267 4.182 2.887 9.702 1.00 15.00 H new ATOM 0 HG21 ILE A 267 4.528 1.788 11.850 1.00 15.00 H new ATOM 0 HG22 ILE A 267 6.023 0.882 12.184 1.00 15.00 H new ATOM 0 HG23 ILE A 267 6.056 2.660 12.113 1.00 15.00 H new ATOM 0 HD11 ILE A 267 5.319 5.016 9.303 1.00 15.00 H new ATOM 0 HD12 ILE A 267 5.709 4.395 10.925 1.00 15.00 H new ATOM 0 HD13 ILE A 267 6.895 4.247 9.607 1.00 15.00 H new TER 532 ILE A 267 ATOM 533 N THR B 208 1.564 2.094 -9.127 1.00 15.00 N ATOM 534 CA THR B 208 0.215 2.620 -8.841 1.00 15.00 C ATOM 535 C THR B 208 -0.866 1.646 -9.315 1.00 15.00 C ATOM 536 O THR B 208 -2.048 1.985 -9.350 1.00 15.00 O ATOM 537 CB THR B 208 0.013 3.992 -9.511 1.00 15.00 C ATOM 538 OG1 THR B 208 0.415 3.931 -10.885 1.00 15.00 O ATOM 539 CG2 THR B 208 0.808 5.070 -8.791 1.00 15.00 C ATOM 0 HA THR B 208 0.127 2.737 -7.761 1.00 15.00 H new ATOM 0 HB THR B 208 -1.045 4.246 -9.454 1.00 15.00 H new ATOM 0 HG1 THR B 208 1.034 3.182 -11.012 1.00 15.00 H new ATOM 0 HG21 THR B 208 0.649 6.029 -9.283 1.00 15.00 H new ATOM 0 HG22 THR B 208 0.477 5.135 -7.754 1.00 15.00 H new ATOM 0 HG23 THR B 208 1.869 4.820 -8.819 1.00 15.00 H new ATOM 549 N SER B 209 -0.457 0.428 -9.654 1.00 15.00 N ATOM 550 CA SER B 209 -1.380 -0.575 -10.157 1.00 15.00 C ATOM 551 C SER B 209 -1.580 -1.672 -9.119 1.00 15.00 C ATOM 552 O SER B 209 -0.678 -2.470 -8.862 1.00 15.00 O ATOM 553 CB SER B 209 -0.850 -1.164 -11.467 1.00 15.00 C ATOM 554 OG SER B 209 0.470 -1.659 -11.307 1.00 15.00 O ATOM 0 H SER B 209 0.511 0.114 -9.588 1.00 15.00 H new ATOM 0 HA SER B 209 -2.344 -0.105 -10.352 1.00 15.00 H new ATOM 0 HB2 SER B 209 -1.506 -1.969 -11.799 1.00 15.00 H new ATOM 0 HB3 SER B 209 -0.864 -0.400 -12.245 1.00 15.00 H new ATOM 0 HG SER B 209 0.546 -2.115 -10.443 1.00 15.00 H new HETATM 560 N SEP B 210 -2.747 -1.686 -8.507 1.00 15.00 N HETATM 561 CA SEP B 210 -3.036 -2.631 -7.450 1.00 15.00 C HETATM 562 CB SEP B 210 -3.918 -1.978 -6.363 1.00 15.00 C HETATM 563 OG SEP B 210 -5.263 -1.773 -6.803 1.00 15.00 O HETATM 564 C SEP B 210 -3.731 -3.876 -8.002 1.00 15.00 C HETATM 565 O SEP B 210 -4.466 -3.814 -8.989 1.00 15.00 O HETATM 566 P SEP B 210 -5.767 -0.800 -8.015 1.00 15.00 P HETATM 567 O1P SEP B 210 -6.826 0.064 -7.485 1.00 15.00 O HETATM 568 O2P SEP B 210 -6.320 -1.628 -9.091 1.00 15.00 O HETATM 569 O3P SEP B 210 -4.651 0.002 -8.519 1.00 15.00 O HETATM 0 HB3 SEP B 210 -3.922 -2.609 -5.474 1.00 15.00 H new HETATM 0 HB2 SEP B 210 -3.484 -1.021 -6.073 1.00 15.00 H new HETATM 0 HA SEP B 210 -2.088 -2.931 -7.005 1.00 15.00 H new HETATM 0 H SEP B 210 -3.118 -0.737 -8.458 1.00 15.00 H new ATOM 574 N ASP B 211 -3.465 -5.007 -7.377 1.00 15.00 N ATOM 575 CA ASP B 211 -4.273 -6.203 -7.569 1.00 15.00 C ATOM 576 C ASP B 211 -5.367 -6.352 -6.483 1.00 15.00 C ATOM 577 O ASP B 211 -6.364 -7.034 -6.729 1.00 15.00 O ATOM 578 CB ASP B 211 -3.399 -7.463 -7.596 1.00 15.00 C ATOM 579 CG ASP B 211 -2.731 -7.749 -6.263 1.00 15.00 C ATOM 580 OD1 ASP B 211 -3.282 -8.541 -5.467 1.00 15.00 O ATOM 581 OD2 ASP B 211 -1.641 -7.194 -6.017 1.00 15.00 O1- ATOM 0 H ASP B 211 -2.689 -5.126 -6.726 1.00 15.00 H new ATOM 0 HA ASP B 211 -4.768 -6.089 -8.533 1.00 15.00 H new ATOM 0 HB2 ASP B 211 -4.012 -8.318 -7.880 1.00 15.00 H new ATOM 0 HB3 ASP B 211 -2.633 -7.351 -8.364 1.00 15.00 H new ATOM 586 N PRO B 212 -5.215 -5.757 -5.262 1.00 15.00 N ATOM 587 CA PRO B 212 -6.194 -5.877 -4.199 1.00 15.00 C ATOM 588 C PRO B 212 -7.147 -4.680 -4.170 1.00 15.00 C ATOM 589 O PRO B 212 -6.835 -3.609 -4.695 1.00 15.00 O ATOM 590 CB PRO B 212 -5.294 -5.878 -2.971 1.00 15.00 C ATOM 591 CG PRO B 212 -4.281 -4.901 -3.274 1.00 15.00 C ATOM 592 CD PRO B 212 -4.092 -4.924 -4.770 1.00 15.00 C ATOM 0 HA PRO B 212 -6.843 -6.748 -4.292 1.00 15.00 H new ATOM 0 HB2 PRO B 212 -5.848 -5.611 -2.071 1.00 15.00 H new ATOM 0 HB3 PRO B 212 -4.859 -6.862 -2.797 1.00 15.00 H new ATOM 0 HG2 PRO B 212 -4.586 -3.910 -2.937 1.00 15.00 H new ATOM 0 HG3 PRO B 212 -3.348 -5.139 -2.762 1.00 15.00 H new ATOM 0 HD2 PRO B 212 -4.126 -3.919 -5.192 1.00 15.00 H new ATOM 0 HD3 PRO B 212 -3.128 -5.352 -5.044 1.00 15.00 H new ATOM 600 N GLY B 213 -8.291 -4.853 -3.538 1.00 15.00 N ATOM 601 CA GLY B 213 -9.241 -3.768 -3.424 1.00 15.00 C ATOM 602 C GLY B 213 -8.980 -2.946 -2.181 1.00 15.00 C ATOM 603 O GLY B 213 -8.313 -3.413 -1.256 1.00 15.00 O ATOM 0 H GLY B 213 -8.582 -5.727 -3.100 1.00 15.00 H new ATOM 0 HA2 GLY B 213 -9.177 -3.130 -4.306 1.00 15.00 H new ATOM 0 HA3 GLY B 213 -10.254 -4.169 -3.393 1.00 15.00 H new HETATM 607 N SEP B 214 -9.488 -1.725 -2.154 1.00 15.00 N HETATM 608 CA SEP B 214 -9.151 -0.790 -1.091 1.00 15.00 C HETATM 609 CB SEP B 214 -9.189 0.653 -1.617 1.00 15.00 C HETATM 610 OG SEP B 214 -8.980 1.562 -0.587 1.00 15.00 O HETATM 611 C SEP B 214 -10.130 -0.943 0.075 1.00 15.00 C HETATM 612 O SEP B 214 -11.325 -1.185 -0.123 1.00 15.00 O HETATM 613 P SEP B 214 -9.825 2.913 -0.507 1.00 15.00 P HETATM 614 O1P SEP B 214 -11.000 2.672 0.332 1.00 15.00 O HETATM 615 O2P SEP B 214 -8.973 3.966 0.049 1.00 15.00 O HETATM 616 O3P SEP B 214 -10.250 3.240 -1.880 1.00 15.00 O HETATM 0 HB3 SEP B 214 -8.426 0.785 -2.384 1.00 15.00 H new HETATM 0 HB2 SEP B 214 -10.152 0.847 -2.089 1.00 15.00 H new HETATM 0 HA SEP B 214 -8.143 -1.011 -0.741 1.00 15.00 H new HETATM 0 H SEP B 214 -9.705 -1.378 -3.088 1.00 15.00 H new ATOM 621 N PRO B 215 -9.622 -0.800 1.307 1.00 15.00 N ATOM 622 CA PRO B 215 -10.383 -1.018 2.541 1.00 15.00 C ATOM 623 C PRO B 215 -11.103 0.228 3.052 1.00 15.00 C ATOM 624 O PRO B 215 -10.527 1.302 3.160 1.00 15.00 O ATOM 625 CB PRO B 215 -9.270 -1.395 3.552 1.00 15.00 C ATOM 626 CG PRO B 215 -8.013 -1.487 2.749 1.00 15.00 C ATOM 627 CD PRO B 215 -8.220 -0.539 1.611 1.00 15.00 C ATOM 0 HA PRO B 215 -11.169 -1.759 2.392 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -9.181 -0.642 4.335 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -9.491 -2.342 4.044 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -7.142 -1.209 3.343 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -7.844 -2.503 2.392 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -8.043 0.498 1.896 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -7.565 -0.754 0.767 1.00 15.00 H new ATOM 635 N PHE B 216 -12.375 0.060 3.385 1.00 15.00 N ATOM 636 CA PHE B 216 -13.145 1.113 4.031 1.00 15.00 C ATOM 637 C PHE B 216 -12.975 1.015 5.541 1.00 15.00 C ATOM 638 O PHE B 216 -13.516 1.819 6.300 1.00 15.00 O ATOM 639 CB PHE B 216 -14.632 0.994 3.681 1.00 15.00 C ATOM 640 CG PHE B 216 -15.001 1.505 2.317 1.00 15.00 C ATOM 641 CD1 PHE B 216 -15.878 2.571 2.186 1.00 15.00 C ATOM 642 CD2 PHE B 216 -14.487 0.923 1.169 1.00 15.00 C ATOM 643 CE1 PHE B 216 -16.234 3.046 0.940 1.00 15.00 C ATOM 644 CE2 PHE B 216 -14.839 1.399 -0.081 1.00 15.00 C ATOM 645 CZ PHE B 216 -15.713 2.460 -0.194 1.00 15.00 C ATOM 0 H PHE B 216 -12.897 -0.800 3.217 1.00 15.00 H new ATOM 0 HA PHE B 216 -12.778 2.076 3.676 1.00 15.00 H new ATOM 0 HB2 PHE B 216 -14.925 -0.053 3.753 1.00 15.00 H new ATOM 0 HB3 PHE B 216 -15.211 1.539 4.427 1.00 15.00 H new ATOM 0 HD1 PHE B 216 -16.288 3.036 3.071 1.00 15.00 H new ATOM 0 HD2 PHE B 216 -13.805 0.090 1.251 1.00 15.00 H new ATOM 0 HE1 PHE B 216 -16.920 3.876 0.853 1.00 15.00 H new ATOM 0 HE2 PHE B 216 -14.429 0.940 -0.969 1.00 15.00 H new ATOM 0 HZ PHE B 216 -15.989 2.831 -1.170 1.00 15.00 H new ATOM 655 N GLN B 217 -12.228 0.007 5.963 1.00 15.00 N ATOM 656 CA GLN B 217 -12.020 -0.271 7.376 1.00 15.00 C ATOM 657 C GLN B 217 -10.881 0.576 7.929 1.00 15.00 C ATOM 658 O GLN B 217 -9.715 0.169 7.767 1.00 15.00 O ATOM 659 CB GLN B 217 -11.703 -1.754 7.576 1.00 15.00 C ATOM 660 CG GLN B 217 -12.774 -2.690 7.040 1.00 15.00 C ATOM 661 CD GLN B 217 -14.101 -2.533 7.758 1.00 15.00 C ATOM 662 OE1 GLN B 217 -14.347 -3.180 8.774 1.00 15.00 O ATOM 663 NE2 GLN B 217 -14.971 -1.687 7.231 1.00 15.00 N ATOM 664 OXT GLN B 217 -11.156 1.637 8.527 1.00 15.00 O ATOM 0 H GLN B 217 -11.749 -0.641 5.337 1.00 15.00 H new ATOM 0 HA GLN B 217 -12.935 -0.020 7.914 1.00 15.00 H new ATOM 0 HB2 GLN B 217 -10.756 -1.982 7.086 1.00 15.00 H new ATOM 0 HB3 GLN B 217 -11.566 -1.946 8.640 1.00 15.00 H new ATOM 0 HG2 GLN B 217 -12.917 -2.501 5.976 1.00 15.00 H new ATOM 0 HG3 GLN B 217 -12.432 -3.720 7.138 1.00 15.00 H new ATOM 0 HE21 GLN B 217 -14.730 -1.168 6.387 1.00 15.00 H new ATOM 0 HE22 GLN B 217 -15.882 -1.554 7.669 1.00 15.00 H new TER 673 GLN B 217