USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.166 K(o=-0.17,f=-2.2!) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= -0.0564 (180deg=-0.541) USER MOD Single : A 21 SER OG : rot 75:sc= 0.749 USER MOD Single : A 22 HIS : no HD1:sc= -0.0242 X(o=-0.024,f=-0.024) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -161:sc= -0.104 (180deg=-0.617) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.469 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -3.61! C(o=-3.6!,f=-4.1!) USER MOD Single : A 40 LYS NZ :NH3+ 170:sc= -3.94! (180deg=-4.38!) USER MOD Single : A 45 ASN : amide:sc= -2.44! C(o=-2.4!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.699 -1.846 0.647 1.00 0.00 N ATOM 22 CA ALA A 2 -11.935 -0.403 0.593 1.00 0.00 C ATOM 23 C ALA A 2 -11.284 0.296 1.781 1.00 0.00 C ATOM 24 O ALA A 2 -10.697 1.370 1.636 1.00 0.00 O ATOM 25 CB ALA A 2 -13.443 -0.110 0.602 1.00 0.00 C ATOM 0 HA ALA A 2 -11.494 -0.025 -0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.605 0.967 0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.910 -0.580 -0.264 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.886 -0.509 1.514 1.00 0.00 H new ATOM 31 N GLY A 3 -11.388 -0.315 2.948 1.00 0.00 N ATOM 32 CA GLY A 3 -10.796 0.267 4.140 1.00 0.00 C ATOM 33 C GLY A 3 -9.291 0.415 3.965 1.00 0.00 C ATOM 34 O GLY A 3 -8.715 1.436 4.327 1.00 0.00 O ATOM 0 H GLY A 3 -11.870 -1.202 3.096 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.243 1.241 4.338 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.008 -0.363 5.004 1.00 0.00 H new ATOM 38 N LEU A 4 -8.676 -0.617 3.406 1.00 0.00 N ATOM 39 CA LEU A 4 -7.236 -0.634 3.184 1.00 0.00 C ATOM 40 C LEU A 4 -6.823 0.533 2.278 1.00 0.00 C ATOM 41 O LEU A 4 -5.866 1.263 2.579 1.00 0.00 O ATOM 42 CB LEU A 4 -6.891 -2.005 2.562 1.00 0.00 C ATOM 43 CG LEU A 4 -5.380 -2.228 2.332 1.00 0.00 C ATOM 44 CD1 LEU A 4 -4.962 -1.703 0.956 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.540 -1.557 3.424 1.00 0.00 C ATOM 0 H LEU A 4 -9.156 -1.461 3.095 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.686 -0.506 4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.269 -2.793 3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.411 -2.101 1.609 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.198 -3.302 2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.894 -1.869 0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.519 -2.230 0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.175 -0.636 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.482 -1.735 3.230 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.734 -0.484 3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.806 -1.974 4.395 1.00 0.00 H new ATOM 57 N LEU A 5 -7.567 0.724 1.192 1.00 0.00 N ATOM 58 CA LEU A 5 -7.290 1.814 0.265 1.00 0.00 C ATOM 59 C LEU A 5 -7.453 3.164 0.966 1.00 0.00 C ATOM 60 O LEU A 5 -6.630 4.062 0.811 1.00 0.00 O ATOM 61 CB LEU A 5 -8.274 1.735 -0.906 1.00 0.00 C ATOM 62 CG LEU A 5 -7.985 0.486 -1.749 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.066 0.325 -2.828 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.602 0.612 -2.410 1.00 0.00 C ATOM 0 H LEU A 5 -8.363 0.140 0.934 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.265 1.723 -0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.297 1.702 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.190 2.629 -1.524 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.993 -0.392 -1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.856 -0.563 -3.424 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.042 0.221 -2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.069 1.203 -3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.402 -0.278 -3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.585 1.492 -3.053 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.838 0.711 -1.639 1.00 0.00 H new ATOM 76 N ARG A 6 -8.521 3.292 1.748 1.00 0.00 N ATOM 77 CA ARG A 6 -8.782 4.536 2.471 1.00 0.00 C ATOM 78 C ARG A 6 -7.622 4.853 3.399 1.00 0.00 C ATOM 79 O ARG A 6 -7.177 5.990 3.484 1.00 0.00 O ATOM 80 CB ARG A 6 -10.053 4.406 3.323 1.00 0.00 C ATOM 81 CG ARG A 6 -10.412 5.768 3.955 1.00 0.00 C ATOM 82 CD ARG A 6 -11.071 5.558 5.322 1.00 0.00 C ATOM 83 NE ARG A 6 -12.311 4.809 5.178 1.00 0.00 N ATOM 84 CZ ARG A 6 -13.442 5.424 4.857 1.00 0.00 C ATOM 85 NH1 ARG A 6 -14.541 4.736 4.710 1.00 0.00 N ATOM 86 NH2 ARG A 6 -13.452 6.716 4.700 1.00 0.00 N ATOM 0 H ARG A 6 -9.214 2.559 1.898 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.907 5.331 1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.879 4.054 2.705 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.901 3.662 4.105 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.513 6.374 4.066 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.087 6.316 3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.390 5.022 5.983 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.273 6.523 5.787 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.310 3.800 5.326 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -14.531 3.725 4.842 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.410 5.210 4.463 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.593 7.251 4.824 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.319 7.193 4.453 1.00 0.00 H new ATOM 100 N PHE A 7 -7.162 3.842 4.117 1.00 0.00 N ATOM 101 CA PHE A 7 -6.076 4.015 5.058 1.00 0.00 C ATOM 102 C PHE A 7 -4.824 4.511 4.344 1.00 0.00 C ATOM 103 O PHE A 7 -4.154 5.438 4.820 1.00 0.00 O ATOM 104 CB PHE A 7 -5.794 2.674 5.739 1.00 0.00 C ATOM 105 CG PHE A 7 -4.686 2.836 6.750 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.401 2.364 6.462 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.947 3.452 7.979 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.376 2.505 7.404 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.922 3.596 8.922 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.637 3.123 8.634 1.00 0.00 C ATOM 0 H PHE A 7 -7.527 2.891 4.063 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.359 4.758 5.804 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.696 2.309 6.230 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.513 1.930 4.994 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.200 1.891 5.512 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.939 3.816 8.200 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.385 2.138 7.183 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.123 4.072 9.871 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.846 3.234 9.360 1.00 0.00 H new ATOM 120 N LEU A 8 -4.503 3.896 3.208 1.00 0.00 N ATOM 121 CA LEU A 8 -3.312 4.307 2.471 1.00 0.00 C ATOM 122 C LEU A 8 -3.452 5.745 2.008 1.00 0.00 C ATOM 123 O LEU A 8 -2.501 6.511 2.082 1.00 0.00 O ATOM 124 CB LEU A 8 -3.064 3.401 1.257 1.00 0.00 C ATOM 125 CG LEU A 8 -2.621 1.989 1.702 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.847 0.987 0.552 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.121 1.982 2.094 1.00 0.00 C ATOM 0 H LEU A 8 -5.034 3.133 2.788 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.460 4.220 3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.973 3.330 0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.298 3.842 0.620 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.215 1.701 2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.534 -0.008 0.869 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.905 0.968 0.289 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.263 1.292 -0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.831 0.978 2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.520 2.285 1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.957 2.678 2.917 1.00 0.00 H new ATOM 139 N LEU A 9 -4.638 6.096 1.522 1.00 0.00 N ATOM 140 CA LEU A 9 -4.895 7.446 1.040 1.00 0.00 C ATOM 141 C LEU A 9 -4.748 8.460 2.171 1.00 0.00 C ATOM 142 O LEU A 9 -4.132 9.515 1.998 1.00 0.00 O ATOM 143 CB LEU A 9 -6.306 7.506 0.447 1.00 0.00 C ATOM 144 CG LEU A 9 -6.402 8.635 -0.582 1.00 0.00 C ATOM 145 CD1 LEU A 9 -7.763 8.562 -1.284 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.246 9.994 0.110 1.00 0.00 C ATOM 0 H LEU A 9 -5.435 5.464 1.452 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.166 7.697 0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.551 6.554 -0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.035 7.666 1.241 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.604 8.523 -1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.837 9.364 -2.018 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.862 7.600 -1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.559 8.670 -0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.316 10.790 -0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.036 10.118 0.851 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.275 10.042 0.603 1.00 0.00 H new ATOM 158 N SER A 10 -5.303 8.137 3.337 1.00 0.00 N ATOM 159 CA SER A 10 -5.215 9.043 4.474 1.00 0.00 C ATOM 160 C SER A 10 -3.756 9.277 4.865 1.00 0.00 C ATOM 161 O SER A 10 -3.374 10.400 5.187 1.00 0.00 O ATOM 162 CB SER A 10 -5.958 8.452 5.672 1.00 0.00 C ATOM 163 OG SER A 10 -5.898 9.371 6.756 1.00 0.00 O ATOM 0 H SER A 10 -5.809 7.270 3.516 1.00 0.00 H new ATOM 0 HA SER A 10 -5.668 9.992 4.187 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.996 8.249 5.408 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.511 7.501 5.960 1.00 0.00 H new ATOM 0 HG SER A 10 -6.374 8.999 7.527 1.00 0.00 H new ATOM 169 N LYS A 11 -2.936 8.220 4.836 1.00 0.00 N ATOM 170 CA LYS A 11 -1.523 8.362 5.199 1.00 0.00 C ATOM 171 C LYS A 11 -0.748 9.133 4.123 1.00 0.00 C ATOM 172 O LYS A 11 0.061 10.005 4.445 1.00 0.00 O ATOM 173 CB LYS A 11 -0.884 6.978 5.425 1.00 0.00 C ATOM 174 CG LYS A 11 -1.550 6.269 6.618 1.00 0.00 C ATOM 175 CD LYS A 11 -1.207 6.997 7.926 1.00 0.00 C ATOM 176 CE LYS A 11 -1.389 6.045 9.112 1.00 0.00 C ATOM 177 NZ LYS A 11 -1.059 6.759 10.382 1.00 0.00 N ATOM 0 H LYS A 11 -3.219 7.277 4.571 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.472 8.931 6.127 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.990 6.370 4.527 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.184 7.089 5.610 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.631 6.245 6.479 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.212 5.234 6.670 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.179 7.359 7.893 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.849 7.870 8.046 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.416 5.680 9.144 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.744 5.174 8.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.183 6.112 11.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.072 7.086 10.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.692 7.577 10.495 1.00 0.00 H new ATOM 191 N GLY A 12 -1.004 8.825 2.856 1.00 0.00 N ATOM 192 CA GLY A 12 -0.332 9.510 1.759 1.00 0.00 C ATOM 193 C GLY A 12 -1.021 9.213 0.427 1.00 0.00 C ATOM 194 O GLY A 12 -1.778 8.247 0.306 1.00 0.00 O ATOM 0 H GLY A 12 -1.669 8.109 2.565 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.332 10.585 1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.710 9.195 1.712 1.00 0.00 H new ATOM 198 N ARG A 13 -0.747 10.051 -0.570 1.00 0.00 N ATOM 199 CA ARG A 13 -1.330 9.884 -1.899 1.00 0.00 C ATOM 200 C ARG A 13 -0.511 8.898 -2.723 1.00 0.00 C ATOM 201 O ARG A 13 -1.043 8.176 -3.570 1.00 0.00 O ATOM 202 CB ARG A 13 -1.368 11.224 -2.622 1.00 0.00 C ATOM 203 CG ARG A 13 -2.388 12.140 -1.948 1.00 0.00 C ATOM 204 CD ARG A 13 -2.400 13.492 -2.665 1.00 0.00 C ATOM 205 NE ARG A 13 -3.364 14.394 -2.046 1.00 0.00 N ATOM 206 CZ ARG A 13 -3.452 15.673 -2.416 1.00 0.00 C ATOM 207 NH1 ARG A 13 -4.319 16.457 -1.837 1.00 0.00 N ATOM 208 NH2 ARG A 13 -2.678 16.142 -3.358 1.00 0.00 N ATOM 0 H ARG A 13 -0.124 10.854 -0.482 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.343 9.498 -1.782 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.381 11.686 -2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.632 11.077 -3.669 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.379 11.688 -1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.135 12.275 -0.896 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.405 13.936 -2.631 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.650 13.350 -3.716 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.983 14.041 -1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.927 16.092 -1.104 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.389 17.435 -2.117 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.002 15.530 -3.815 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.750 17.121 -3.637 1.00 0.00 H new ATOM 222 N ALA A 14 0.792 8.894 -2.477 1.00 0.00 N ATOM 223 CA ALA A 14 1.694 8.010 -3.203 1.00 0.00 C ATOM 224 C ALA A 14 1.315 6.551 -2.964 1.00 0.00 C ATOM 225 O ALA A 14 1.281 5.750 -3.895 1.00 0.00 O ATOM 226 CB ALA A 14 3.135 8.264 -2.750 1.00 0.00 C ATOM 0 H ALA A 14 1.246 9.489 -1.784 1.00 0.00 H new ATOM 0 HA ALA A 14 1.612 8.216 -4.270 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.809 7.602 -3.294 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.403 9.301 -2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.220 8.070 -1.681 1.00 0.00 H new ATOM 232 N LEU A 15 1.030 6.210 -1.711 1.00 0.00 N ATOM 233 CA LEU A 15 0.666 4.842 -1.368 1.00 0.00 C ATOM 234 C LEU A 15 -0.608 4.426 -2.099 1.00 0.00 C ATOM 235 O LEU A 15 -0.708 3.319 -2.620 1.00 0.00 O ATOM 236 CB LEU A 15 0.418 4.746 0.136 1.00 0.00 C ATOM 237 CG LEU A 15 1.587 5.377 0.897 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.222 5.523 2.374 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.828 4.499 0.755 1.00 0.00 C ATOM 0 H LEU A 15 1.044 6.857 -0.923 1.00 0.00 H new ATOM 0 HA LEU A 15 1.482 4.182 -1.663 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.512 5.254 0.393 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.303 3.702 0.429 1.00 0.00 H new ATOM 0 HG LEU A 15 1.797 6.363 0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.056 5.972 2.912 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.343 6.160 2.470 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.006 4.541 2.794 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.658 4.951 1.298 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.623 3.510 1.164 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.091 4.408 -0.299 1.00 0.00 H new ATOM 251 N TYR A 16 -1.584 5.329 -2.126 1.00 0.00 N ATOM 252 CA TYR A 16 -2.855 5.059 -2.793 1.00 0.00 C ATOM 253 C TYR A 16 -2.637 4.805 -4.278 1.00 0.00 C ATOM 254 O TYR A 16 -3.192 3.863 -4.845 1.00 0.00 O ATOM 255 CB TYR A 16 -3.797 6.252 -2.591 1.00 0.00 C ATOM 256 CG TYR A 16 -5.094 6.069 -3.353 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.390 6.914 -4.429 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.005 5.072 -2.976 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.591 6.761 -5.130 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.208 4.919 -3.678 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.501 5.763 -4.757 1.00 0.00 C ATOM 262 OH TYR A 16 -8.683 5.604 -5.452 1.00 0.00 O ATOM 0 H TYR A 16 -1.520 6.251 -1.695 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.303 4.165 -2.358 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.011 6.372 -1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.305 7.166 -2.922 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.691 7.685 -4.718 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.779 4.422 -2.144 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.817 7.413 -5.960 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.909 4.151 -3.387 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.196 4.866 -5.061 1.00 0.00 H new ATOM 272 N ASN A 17 -1.819 5.643 -4.903 1.00 0.00 N ATOM 273 CA ASN A 17 -1.544 5.488 -6.325 1.00 0.00 C ATOM 274 C ASN A 17 -0.880 4.140 -6.590 1.00 0.00 C ATOM 275 O ASN A 17 -1.236 3.435 -7.535 1.00 0.00 O ATOM 276 CB ASN A 17 -0.632 6.617 -6.802 1.00 0.00 C ATOM 277 CG ASN A 17 -1.436 7.896 -6.983 1.00 0.00 C ATOM 278 OD1 ASN A 17 -2.657 7.854 -7.147 1.00 0.00 O ATOM 279 ND2 ASN A 17 -0.815 9.040 -6.956 1.00 0.00 N ATOM 0 H ASN A 17 -1.341 6.425 -4.456 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.486 5.530 -6.872 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.167 6.780 -6.079 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.158 6.339 -7.744 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.339 9.908 -7.071 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.195 9.069 -6.820 1.00 0.00 H new ATOM 286 N TRP A 18 0.073 3.778 -5.740 1.00 0.00 N ATOM 287 CA TRP A 18 0.771 2.507 -5.883 1.00 0.00 C ATOM 288 C TRP A 18 -0.212 1.333 -5.802 1.00 0.00 C ATOM 289 O TRP A 18 -0.141 0.399 -6.600 1.00 0.00 O ATOM 290 CB TRP A 18 1.821 2.368 -4.778 1.00 0.00 C ATOM 291 CG TRP A 18 2.400 0.990 -4.813 1.00 0.00 C ATOM 292 CD1 TRP A 18 2.048 -0.022 -3.986 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.426 0.451 -5.702 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.788 -1.144 -4.310 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.651 -0.903 -5.360 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.173 1.001 -6.762 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.583 -1.683 -6.043 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.115 0.214 -7.451 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.318 -1.124 -7.093 1.00 0.00 C ATOM 0 H TRP A 18 0.379 4.344 -4.948 1.00 0.00 H new ATOM 0 HA TRP A 18 1.256 2.489 -6.859 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.609 3.109 -4.915 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.368 2.560 -3.805 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.309 0.037 -3.201 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.706 -2.041 -3.831 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.022 2.032 -7.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.737 -2.715 -5.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.685 0.645 -8.261 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.041 -1.723 -7.627 1.00 0.00 H new ATOM 310 N ALA A 19 -1.105 1.384 -4.822 1.00 0.00 N ATOM 311 CA ALA A 19 -2.081 0.312 -4.635 1.00 0.00 C ATOM 312 C ALA A 19 -2.979 0.183 -5.862 1.00 0.00 C ATOM 313 O ALA A 19 -3.280 -0.927 -6.305 1.00 0.00 O ATOM 314 CB ALA A 19 -2.939 0.600 -3.401 1.00 0.00 C ATOM 0 H ALA A 19 -1.176 2.147 -4.149 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.542 -0.625 -4.494 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.664 -0.202 -3.267 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.300 0.662 -2.520 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.464 1.545 -3.536 1.00 0.00 H new ATOM 320 N LYS A 20 -3.393 1.319 -6.411 1.00 0.00 N ATOM 321 CA LYS A 20 -4.244 1.321 -7.596 1.00 0.00 C ATOM 322 C LYS A 20 -3.498 0.726 -8.790 1.00 0.00 C ATOM 323 O LYS A 20 -4.050 -0.067 -9.553 1.00 0.00 O ATOM 324 CB LYS A 20 -4.667 2.755 -7.921 1.00 0.00 C ATOM 325 CG LYS A 20 -5.658 2.756 -9.087 1.00 0.00 C ATOM 326 CD LYS A 20 -6.085 4.194 -9.394 1.00 0.00 C ATOM 327 CE LYS A 20 -7.074 4.194 -10.561 1.00 0.00 C ATOM 328 NZ LYS A 20 -8.305 3.451 -10.169 1.00 0.00 N ATOM 0 H LYS A 20 -3.155 2.246 -6.057 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.127 0.714 -7.395 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.123 3.216 -7.045 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.792 3.352 -8.176 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.200 2.306 -9.968 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.530 2.152 -8.837 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.544 4.644 -8.514 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.213 4.799 -9.643 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.327 5.218 -10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.620 3.730 -11.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.085 3.712 -10.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.130 2.428 -10.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.560 3.693 -9.190 1.00 0.00 H new ATOM 342 N SER A 21 -2.244 1.134 -8.953 1.00 0.00 N ATOM 343 CA SER A 21 -1.431 0.658 -10.065 1.00 0.00 C ATOM 344 C SER A 21 -1.239 -0.854 -10.011 1.00 0.00 C ATOM 345 O SER A 21 -1.300 -1.532 -11.039 1.00 0.00 O ATOM 346 CB SER A 21 -0.065 1.347 -10.044 1.00 0.00 C ATOM 347 OG SER A 21 -0.251 2.750 -10.164 1.00 0.00 O ATOM 0 H SER A 21 -1.771 1.790 -8.332 1.00 0.00 H new ATOM 0 HA SER A 21 -1.955 0.902 -10.989 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.459 1.115 -9.117 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.555 0.978 -10.861 1.00 0.00 H new ATOM 0 HG SER A 21 -0.577 3.111 -9.313 1.00 0.00 H new ATOM 353 N HIS A 22 -0.992 -1.384 -8.814 1.00 0.00 N ATOM 354 CA HIS A 22 -0.781 -2.821 -8.648 1.00 0.00 C ATOM 355 C HIS A 22 -1.680 -3.377 -7.550 1.00 0.00 C ATOM 356 O HIS A 22 -1.291 -3.440 -6.382 1.00 0.00 O ATOM 357 CB HIS A 22 0.683 -3.087 -8.294 1.00 0.00 C ATOM 358 CG HIS A 22 1.574 -2.468 -9.336 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.729 -3.023 -10.597 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.365 -1.346 -9.321 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.584 -2.241 -11.282 1.00 0.00 C ATOM 362 NE2 HIS A 22 3.002 -1.206 -10.551 1.00 0.00 N ATOM 0 H HIS A 22 -0.933 -0.844 -7.950 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.030 -3.318 -9.586 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.912 -2.672 -7.312 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.865 -4.160 -8.237 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.476 -0.674 -8.483 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.894 -2.428 -12.299 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.649 -0.470 -10.833 1.00 0.00 H new ATOM 371 N VAL A 23 -2.877 -3.792 -7.945 1.00 0.00 N ATOM 372 CA VAL A 23 -3.826 -4.365 -7.005 1.00 0.00 C ATOM 373 C VAL A 23 -3.278 -5.685 -6.477 1.00 0.00 C ATOM 374 O VAL A 23 -3.627 -6.142 -5.383 1.00 0.00 O ATOM 375 CB VAL A 23 -5.174 -4.598 -7.690 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.718 -3.261 -8.201 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.006 -5.567 -8.868 1.00 0.00 C ATOM 0 H VAL A 23 -3.211 -3.742 -8.907 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.972 -3.673 -6.176 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.871 -5.030 -6.973 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.679 -3.422 -8.690 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.848 -2.577 -7.363 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.015 -2.831 -8.915 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.971 -5.726 -9.349 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.306 -5.145 -9.589 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.621 -6.519 -8.504 1.00 0.00 H new ATOM 387 N GLY A 24 -2.427 -6.303 -7.277 1.00 0.00 N ATOM 388 CA GLY A 24 -1.833 -7.571 -6.890 1.00 0.00 C ATOM 389 C GLY A 24 -0.991 -7.411 -5.629 1.00 0.00 C ATOM 390 O GLY A 24 -1.045 -8.243 -4.740 1.00 0.00 O ATOM 0 H GLY A 24 -2.134 -5.953 -8.189 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.617 -8.308 -6.718 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.212 -7.950 -7.702 1.00 0.00 H new ATOM 394 N LYS A 25 -0.222 -6.326 -5.544 1.00 0.00 N ATOM 395 CA LYS A 25 0.609 -6.091 -4.367 1.00 0.00 C ATOM 396 C LYS A 25 -0.265 -5.999 -3.118 1.00 0.00 C ATOM 397 O LYS A 25 0.093 -6.539 -2.058 1.00 0.00 O ATOM 398 CB LYS A 25 1.398 -4.783 -4.527 1.00 0.00 C ATOM 399 CG LYS A 25 2.332 -4.863 -5.744 1.00 0.00 C ATOM 400 CD LYS A 25 3.601 -5.659 -5.409 1.00 0.00 C ATOM 401 CE LYS A 25 4.511 -5.691 -6.639 1.00 0.00 C ATOM 402 NZ LYS A 25 5.743 -6.465 -6.320 1.00 0.00 N ATOM 0 H LYS A 25 -0.158 -5.607 -6.265 1.00 0.00 H new ATOM 0 HA LYS A 25 1.305 -6.923 -4.264 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.708 -3.947 -4.645 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.981 -4.590 -3.626 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.811 -5.335 -6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.603 -3.858 -6.066 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.121 -5.201 -4.568 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.340 -6.674 -5.108 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.989 -6.147 -7.480 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.773 -4.676 -6.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.364 -6.489 -7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.243 -6.011 -5.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.484 -7.436 -6.054 1.00 0.00 H new ATOM 416 N VAL A 26 -1.401 -5.311 -3.257 1.00 0.00 N ATOM 417 CA VAL A 26 -2.332 -5.146 -2.146 1.00 0.00 C ATOM 418 C VAL A 26 -2.840 -6.499 -1.680 1.00 0.00 C ATOM 419 O VAL A 26 -2.869 -6.799 -0.480 1.00 0.00 O ATOM 420 CB VAL A 26 -3.517 -4.281 -2.569 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.595 -4.329 -1.478 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.043 -2.840 -2.767 1.00 0.00 C ATOM 0 H VAL A 26 -1.694 -4.862 -4.125 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.804 -4.657 -1.328 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.934 -4.656 -3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.443 -3.712 -1.777 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.926 -5.358 -1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.183 -3.951 -0.542 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.886 -2.218 -3.069 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.629 -2.461 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.276 -2.812 -3.541 1.00 0.00 H new ATOM 432 N TRP A 27 -3.226 -7.317 -2.644 1.00 0.00 N ATOM 433 CA TRP A 27 -3.726 -8.647 -2.339 1.00 0.00 C ATOM 434 C TRP A 27 -2.651 -9.486 -1.671 1.00 0.00 C ATOM 435 O TRP A 27 -2.933 -10.210 -0.721 1.00 0.00 O ATOM 436 CB TRP A 27 -4.184 -9.350 -3.615 1.00 0.00 C ATOM 437 CG TRP A 27 -5.484 -8.772 -4.060 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.689 -8.126 -5.230 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.759 -8.768 -3.356 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.013 -7.728 -5.292 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.712 -8.102 -4.159 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.179 -9.275 -2.111 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.034 -7.942 -3.742 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.507 -9.116 -1.689 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.433 -8.451 -2.503 1.00 0.00 C ATOM 0 H TRP A 27 -3.203 -7.087 -3.637 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.571 -8.537 -1.659 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.434 -9.232 -4.397 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.292 -10.420 -3.435 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.943 -7.950 -5.991 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.423 -7.221 -6.077 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.473 -9.790 -1.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.744 -7.428 -4.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.817 -9.508 -0.732 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.455 -8.332 -2.173 1.00 0.00 H new ATOM 456 N GLU A 28 -1.438 -9.408 -2.203 1.00 0.00 N ATOM 457 CA GLU A 28 -0.323 -10.178 -1.679 1.00 0.00 C ATOM 458 C GLU A 28 -0.081 -9.850 -0.211 1.00 0.00 C ATOM 459 O GLU A 28 0.090 -10.760 0.601 1.00 0.00 O ATOM 460 CB GLU A 28 0.949 -9.889 -2.491 1.00 0.00 C ATOM 461 CG GLU A 28 2.086 -10.786 -1.996 1.00 0.00 C ATOM 462 CD GLU A 28 3.330 -10.586 -2.857 1.00 0.00 C ATOM 463 OE1 GLU A 28 4.241 -11.393 -2.742 1.00 0.00 O ATOM 464 OE2 GLU A 28 3.354 -9.635 -3.618 1.00 0.00 O ATOM 0 H GLU A 28 -1.203 -8.816 -3.000 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.571 -11.236 -1.763 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.765 -10.068 -3.550 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.228 -8.840 -2.389 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.314 -10.555 -0.956 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.776 -11.830 -2.030 1.00 0.00 H new ATOM 471 N TRP A 29 -0.063 -8.567 0.146 1.00 0.00 N ATOM 472 CA TRP A 29 0.171 -8.224 1.546 1.00 0.00 C ATOM 473 C TRP A 29 -0.986 -8.705 2.425 1.00 0.00 C ATOM 474 O TRP A 29 -0.765 -9.181 3.540 1.00 0.00 O ATOM 475 CB TRP A 29 0.353 -6.716 1.772 1.00 0.00 C ATOM 476 CG TRP A 29 1.175 -6.066 0.697 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.795 -4.974 -0.001 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.506 -6.407 0.217 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.791 -4.642 -0.901 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.868 -5.491 -0.804 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.421 -7.416 0.552 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.093 -5.573 -1.461 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.653 -7.498 -0.104 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.991 -6.581 -1.107 1.00 0.00 C ATOM 0 H TRP A 29 -0.201 -7.778 -0.485 1.00 0.00 H new ATOM 0 HA TRP A 29 1.098 -8.727 1.822 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.626 -6.238 1.815 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.830 -6.552 2.738 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.138 -4.445 0.124 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.734 -3.863 -1.557 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.173 -8.133 1.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.345 -4.864 -2.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.351 -8.277 0.166 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.946 -6.654 -1.606 1.00 0.00 H new ATOM 495 N LEU A 30 -2.217 -8.573 1.927 1.00 0.00 N ATOM 496 CA LEU A 30 -3.384 -8.993 2.712 1.00 0.00 C ATOM 497 C LEU A 30 -3.322 -10.492 3.001 1.00 0.00 C ATOM 498 O LEU A 30 -3.591 -10.924 4.119 1.00 0.00 O ATOM 499 CB LEU A 30 -4.684 -8.641 1.974 1.00 0.00 C ATOM 500 CG LEU A 30 -4.991 -7.142 2.143 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.151 -6.745 1.226 1.00 0.00 C ATOM 502 CD2 LEU A 30 -5.367 -6.839 3.609 1.00 0.00 C ATOM 0 H LEU A 30 -2.432 -8.189 1.007 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.372 -8.458 3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.590 -8.885 0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.508 -9.237 2.366 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.103 -6.568 1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.365 -5.683 1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.879 -6.943 0.189 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.036 -7.326 1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.582 -5.776 3.717 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.248 -7.418 3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.536 -7.109 4.261 1.00 0.00 H new ATOM 514 N LYS A 31 -2.951 -11.276 1.998 1.00 0.00 N ATOM 515 CA LYS A 31 -2.843 -12.717 2.173 1.00 0.00 C ATOM 516 C LYS A 31 -1.778 -13.034 3.217 1.00 0.00 C ATOM 517 O LYS A 31 -1.968 -13.899 4.071 1.00 0.00 O ATOM 518 CB LYS A 31 -2.469 -13.381 0.847 1.00 0.00 C ATOM 519 CG LYS A 31 -2.482 -14.902 1.011 1.00 0.00 C ATOM 520 CD LYS A 31 -2.215 -15.550 -0.348 1.00 0.00 C ATOM 521 CE LYS A 31 -2.244 -17.074 -0.220 1.00 0.00 C ATOM 522 NZ LYS A 31 -1.216 -17.515 0.768 1.00 0.00 N ATOM 0 H LYS A 31 -2.722 -10.942 1.062 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.806 -13.103 2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.172 -13.083 0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.481 -13.048 0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.723 -15.210 1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.445 -15.231 1.402 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.965 -15.224 -1.069 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.246 -15.228 -0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.233 -17.403 0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.052 -17.534 -1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.009 -18.524 0.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.346 -16.961 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.576 -17.368 1.733 1.00 0.00 H new ATOM 536 N SER A 32 -0.654 -12.325 3.144 1.00 0.00 N ATOM 537 CA SER A 32 0.429 -12.535 4.088 1.00 0.00 C ATOM 538 C SER A 32 -0.039 -12.219 5.505 1.00 0.00 C ATOM 539 O SER A 32 0.260 -12.948 6.449 1.00 0.00 O ATOM 540 CB SER A 32 1.614 -11.644 3.718 1.00 0.00 C ATOM 541 OG SER A 32 2.679 -11.861 4.638 1.00 0.00 O ATOM 0 H SER A 32 -0.474 -11.605 2.444 1.00 0.00 H new ATOM 0 HA SER A 32 0.739 -13.579 4.047 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.945 -11.865 2.703 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.314 -10.596 3.734 1.00 0.00 H new ATOM 0 HG SER A 32 3.439 -11.290 4.399 1.00 0.00 H new ATOM 547 N GLY A 33 -0.787 -11.130 5.644 1.00 0.00 N ATOM 548 CA GLY A 33 -1.300 -10.723 6.946 1.00 0.00 C ATOM 549 C GLY A 33 -0.442 -9.616 7.552 1.00 0.00 C ATOM 550 O GLY A 33 -0.630 -9.237 8.709 1.00 0.00 O ATOM 0 H GLY A 33 -1.051 -10.515 4.874 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.328 -10.376 6.843 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.319 -11.581 7.617 1.00 0.00 H new ATOM 554 N ALA A 34 0.493 -9.096 6.762 1.00 0.00 N ATOM 555 CA ALA A 34 1.369 -8.023 7.224 1.00 0.00 C ATOM 556 C ALA A 34 0.549 -6.896 7.840 1.00 0.00 C ATOM 557 O ALA A 34 -0.675 -6.976 7.911 1.00 0.00 O ATOM 558 CB ALA A 34 2.170 -7.468 6.045 1.00 0.00 C ATOM 0 H ALA A 34 0.664 -9.398 5.803 1.00 0.00 H new ATOM 0 HA ALA A 34 2.046 -8.428 7.976 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.823 -6.667 6.393 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.773 -8.264 5.608 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.486 -7.077 5.292 1.00 0.00 H new ATOM 564 N THR A 35 1.235 -5.840 8.266 1.00 0.00 N ATOM 565 CA THR A 35 0.569 -4.687 8.867 1.00 0.00 C ATOM 566 C THR A 35 0.479 -3.554 7.858 1.00 0.00 C ATOM 567 O THR A 35 1.325 -3.424 6.983 1.00 0.00 O ATOM 568 CB THR A 35 1.340 -4.206 10.089 1.00 0.00 C ATOM 569 OG1 THR A 35 2.615 -3.726 9.684 1.00 0.00 O ATOM 570 CG2 THR A 35 1.518 -5.362 11.069 1.00 0.00 C ATOM 0 H THR A 35 2.250 -5.758 8.207 1.00 0.00 H new ATOM 0 HA THR A 35 -0.434 -4.989 9.170 1.00 0.00 H new ATOM 0 HB THR A 35 0.786 -3.403 10.575 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.112 -3.414 10.469 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.070 -5.016 11.943 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.540 -5.730 11.379 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.071 -6.167 10.585 1.00 0.00 H new ATOM 578 N TYR A 36 -0.563 -2.751 7.977 1.00 0.00 N ATOM 579 CA TYR A 36 -0.777 -1.646 7.053 1.00 0.00 C ATOM 580 C TYR A 36 0.412 -0.688 7.075 1.00 0.00 C ATOM 581 O TYR A 36 0.875 -0.233 6.019 1.00 0.00 O ATOM 582 CB TYR A 36 -2.064 -0.906 7.427 1.00 0.00 C ATOM 583 CG TYR A 36 -3.215 -1.890 7.502 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.564 -2.670 6.387 1.00 0.00 C ATOM 585 CD2 TYR A 36 -3.940 -2.017 8.693 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.632 -3.575 6.467 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.006 -2.921 8.774 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.353 -3.700 7.662 1.00 0.00 C ATOM 589 OH TYR A 36 -6.406 -4.587 7.748 1.00 0.00 O ATOM 0 H TYR A 36 -1.275 -2.841 8.702 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.873 -2.044 6.043 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.940 -0.403 8.386 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.280 -0.135 6.688 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.008 -2.572 5.466 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.676 -1.416 9.551 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.898 -4.175 5.609 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.562 -3.018 9.695 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.794 -4.548 8.647 1.00 0.00 H new ATOM 599 N GLU A 37 0.909 -0.384 8.269 1.00 0.00 N ATOM 600 CA GLU A 37 2.048 0.517 8.389 1.00 0.00 C ATOM 601 C GLU A 37 3.283 -0.058 7.692 1.00 0.00 C ATOM 602 O GLU A 37 3.942 0.614 6.907 1.00 0.00 O ATOM 603 CB GLU A 37 2.356 0.787 9.868 1.00 0.00 C ATOM 604 CG GLU A 37 2.207 -0.504 10.683 1.00 0.00 C ATOM 605 CD GLU A 37 2.654 -0.268 12.122 1.00 0.00 C ATOM 606 OE1 GLU A 37 2.452 -1.156 12.934 1.00 0.00 O ATOM 607 OE2 GLU A 37 3.173 0.801 12.394 1.00 0.00 O ATOM 0 H GLU A 37 0.548 -0.741 9.154 1.00 0.00 H new ATOM 0 HA GLU A 37 1.788 1.456 7.900 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.369 1.176 9.971 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.680 1.550 10.255 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.169 -0.837 10.666 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.804 -1.298 10.234 1.00 0.00 H new ATOM 614 N GLN A 38 3.597 -1.307 7.975 1.00 0.00 N ATOM 615 CA GLN A 38 4.757 -1.938 7.370 1.00 0.00 C ATOM 616 C GLN A 38 4.652 -1.946 5.852 1.00 0.00 C ATOM 617 O GLN A 38 5.649 -1.713 5.158 1.00 0.00 O ATOM 618 CB GLN A 38 4.879 -3.359 7.899 1.00 0.00 C ATOM 619 CG GLN A 38 6.064 -4.051 7.236 1.00 0.00 C ATOM 620 CD GLN A 38 6.298 -5.409 7.885 1.00 0.00 C ATOM 621 OE1 GLN A 38 6.888 -5.491 8.962 1.00 0.00 O ATOM 622 NE2 GLN A 38 5.846 -6.486 7.305 1.00 0.00 N ATOM 0 H GLN A 38 3.071 -1.902 8.615 1.00 0.00 H new ATOM 0 HA GLN A 38 5.647 -1.367 7.634 1.00 0.00 H new ATOM 0 HB2 GLN A 38 5.012 -3.345 8.981 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.962 -3.913 7.698 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.874 -4.175 6.170 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.957 -3.434 7.331 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.357 -6.418 6.412 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.981 -7.397 7.744 1.00 0.00 H new ATOM 631 N ILE A 39 3.461 -2.237 5.349 1.00 0.00 N ATOM 632 CA ILE A 39 3.249 -2.294 3.915 1.00 0.00 C ATOM 633 C ILE A 39 3.461 -0.923 3.277 1.00 0.00 C ATOM 634 O ILE A 39 4.130 -0.809 2.239 1.00 0.00 O ATOM 635 CB ILE A 39 1.836 -2.801 3.627 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.732 -4.239 4.141 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.599 -2.808 2.109 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.263 -4.618 4.327 1.00 0.00 C ATOM 0 H ILE A 39 2.633 -2.436 5.911 1.00 0.00 H new ATOM 0 HA ILE A 39 3.975 -2.981 3.481 1.00 0.00 H new ATOM 0 HB ILE A 39 1.101 -2.160 4.113 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.207 -4.922 3.436 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.265 -4.336 5.087 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.592 -3.169 1.900 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.710 -1.796 1.719 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.326 -3.464 1.630 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.195 -5.642 4.693 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.198 -3.944 5.049 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.257 -4.539 3.372 1.00 0.00 H new ATOM 650 N LYS A 40 2.930 0.158 3.881 1.00 0.00 N ATOM 651 CA LYS A 40 3.174 1.463 3.263 1.00 0.00 C ATOM 652 C LYS A 40 4.627 1.825 3.382 1.00 0.00 C ATOM 653 O LYS A 40 5.112 2.496 2.501 1.00 0.00 O ATOM 654 CB LYS A 40 2.342 2.635 3.773 1.00 0.00 C ATOM 655 CG LYS A 40 2.396 2.727 5.289 1.00 0.00 C ATOM 656 CD LYS A 40 1.811 4.075 5.722 1.00 0.00 C ATOM 657 CE LYS A 40 1.833 4.194 7.249 1.00 0.00 C ATOM 658 NZ LYS A 40 0.628 3.523 7.819 1.00 0.00 N ATOM 0 H LYS A 40 2.370 0.157 4.734 1.00 0.00 H new ATOM 0 HA LYS A 40 2.859 1.317 2.230 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.710 3.563 3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.308 2.519 3.449 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.832 1.909 5.737 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.425 2.633 5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.385 4.888 5.278 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.788 4.170 5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.739 3.737 7.647 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.850 5.244 7.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.725 3.454 8.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.221 4.078 7.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.538 2.569 7.415 1.00 0.00 H new ATOM 672 N GLU A 41 5.277 1.424 4.485 1.00 0.00 N ATOM 673 CA GLU A 41 6.678 1.730 4.687 1.00 0.00 C ATOM 674 C GLU A 41 7.479 1.182 3.512 1.00 0.00 C ATOM 675 O GLU A 41 8.281 1.901 2.929 1.00 0.00 O ATOM 676 CB GLU A 41 7.169 1.097 5.995 1.00 0.00 C ATOM 677 CG GLU A 41 8.625 1.497 6.252 1.00 0.00 C ATOM 678 CD GLU A 41 8.710 2.982 6.583 1.00 0.00 C ATOM 679 OE1 GLU A 41 9.820 3.488 6.666 1.00 0.00 O ATOM 680 OE2 GLU A 41 7.669 3.594 6.750 1.00 0.00 O ATOM 0 H GLU A 41 4.847 0.890 5.240 1.00 0.00 H new ATOM 0 HA GLU A 41 6.812 2.810 4.750 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.541 1.422 6.825 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.085 0.012 5.938 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.032 0.909 7.075 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.231 1.277 5.373 1.00 0.00 H new ATOM 687 N TRP A 42 7.244 -0.083 3.156 1.00 0.00 N ATOM 688 CA TRP A 42 7.948 -0.677 2.034 1.00 0.00 C ATOM 689 C TRP A 42 7.667 0.098 0.759 1.00 0.00 C ATOM 690 O TRP A 42 8.572 0.372 -0.030 1.00 0.00 O ATOM 691 CB TRP A 42 7.481 -2.114 1.780 1.00 0.00 C ATOM 692 CG TRP A 42 7.821 -3.051 2.901 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.913 -2.997 3.707 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.065 -4.219 3.321 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.854 -4.052 4.600 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.734 -4.830 4.400 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.862 -4.796 2.869 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.232 -5.976 5.015 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.352 -5.949 3.483 1.00 0.00 C ATOM 700 CH2 TRP A 42 6.037 -6.538 4.556 1.00 0.00 C ATOM 0 H TRP A 42 6.582 -0.701 3.624 1.00 0.00 H new ATOM 0 HA TRP A 42 9.008 -0.657 2.287 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.402 -2.117 1.627 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.935 -2.480 0.859 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.696 -2.255 3.659 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.554 -4.232 5.319 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.329 -4.347 2.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.763 -6.427 5.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.429 -6.385 3.129 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.641 -7.425 5.027 1.00 0.00 H new ATOM 711 N ILE A 43 6.397 0.428 0.559 1.00 0.00 N ATOM 712 CA ILE A 43 5.993 1.137 -0.654 1.00 0.00 C ATOM 713 C ILE A 43 6.633 2.521 -0.753 1.00 0.00 C ATOM 714 O ILE A 43 7.136 2.904 -1.804 1.00 0.00 O ATOM 715 CB ILE A 43 4.458 1.273 -0.703 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.809 -0.105 -0.907 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.049 2.199 -1.854 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.304 -0.018 -0.625 1.00 0.00 C ATOM 0 H ILE A 43 5.638 0.221 1.208 1.00 0.00 H new ATOM 0 HA ILE A 43 6.341 0.548 -1.503 1.00 0.00 H new ATOM 0 HB ILE A 43 4.118 1.696 0.242 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.978 -0.449 -1.927 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.271 -0.836 -0.244 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.963 2.289 -1.880 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.491 3.184 -1.703 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.402 1.784 -2.798 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.849 -0.998 -0.771 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.145 0.306 0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.847 0.699 -1.307 1.00 0.00 H new ATOM 730 N GLU A 44 6.622 3.278 0.325 1.00 0.00 N ATOM 731 CA GLU A 44 7.183 4.604 0.274 1.00 0.00 C ATOM 732 C GLU A 44 8.688 4.547 0.072 1.00 0.00 C ATOM 733 O GLU A 44 9.214 5.376 -0.673 1.00 0.00 O ATOM 734 CB GLU A 44 6.737 5.456 1.492 1.00 0.00 C ATOM 735 CG GLU A 44 7.342 4.946 2.823 1.00 0.00 C ATOM 736 CD GLU A 44 8.176 6.035 3.509 1.00 0.00 C ATOM 737 OE1 GLU A 44 8.218 6.044 4.729 1.00 0.00 O ATOM 738 OE2 GLU A 44 8.752 6.845 2.801 1.00 0.00 O ATOM 0 H GLU A 44 6.238 3.002 1.229 1.00 0.00 H new ATOM 0 HA GLU A 44 6.785 5.123 -0.598 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.034 6.493 1.335 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.649 5.443 1.562 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.542 4.624 3.489 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.967 4.074 2.631 1.00 0.00 H new ATOM 745 N ASN A 45 9.373 3.558 0.669 1.00 0.00 N ATOM 746 CA ASN A 45 10.808 3.437 0.462 1.00 0.00 C ATOM 747 C ASN A 45 11.111 3.159 -1.016 1.00 0.00 C ATOM 748 O ASN A 45 12.038 3.736 -1.593 1.00 0.00 O ATOM 749 CB ASN A 45 11.372 2.309 1.330 1.00 0.00 C ATOM 750 CG ASN A 45 12.874 2.186 1.106 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.380 2.586 0.058 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.618 1.653 2.033 1.00 0.00 N ATOM 0 H ASN A 45 8.962 2.853 1.281 1.00 0.00 H new ATOM 0 HA ASN A 45 11.281 4.376 0.748 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.167 2.510 2.382 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.880 1.368 1.084 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.624 1.566 1.892 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.194 1.323 2.900 1.00 0.00 H new