USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -3.48 K(o=-3.5,f=-4.4!) USER MOD Single : A 8 SER OG : rot -51:sc= 0.416 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= -0.157 (180deg=-1.56!) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.012 (180deg=-0.464) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.0042) USER MOD Single : B 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS :FLIP no HD1:sc= -5.95! C(o=-7!,f=-5.9!) USER MOD Single : B 8 SER OG : rot 19:sc= 1.24 USER MOD Single : B 10 LYS NZ :NH3+ -116:sc= 0.605 (180deg=-3.29!) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -3.421 11.946 4.308 1.00 0.00 N ATOM 30 CA GLY A 3 -2.254 12.024 5.229 1.00 0.00 C ATOM 31 C GLY A 3 -1.907 10.615 5.703 1.00 0.00 C ATOM 32 O GLY A 3 -1.297 10.421 6.735 1.00 0.00 O ATOM 0 HA2 GLY A 3 -1.401 12.472 4.720 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.488 12.662 6.081 1.00 0.00 H new ATOM 36 N LYS A 4 -2.298 9.628 4.945 1.00 0.00 N ATOM 37 CA LYS A 4 -2.000 8.221 5.326 1.00 0.00 C ATOM 38 C LYS A 4 -1.476 7.486 4.095 1.00 0.00 C ATOM 39 O LYS A 4 -0.510 6.752 4.159 1.00 0.00 O ATOM 40 CB LYS A 4 -3.270 7.524 5.834 1.00 0.00 C ATOM 41 CG LYS A 4 -4.520 8.268 5.348 1.00 0.00 C ATOM 42 CD LYS A 4 -5.737 7.803 6.154 1.00 0.00 C ATOM 43 CE LYS A 4 -5.910 6.290 6.001 1.00 0.00 C ATOM 44 NZ LYS A 4 -6.605 5.745 7.202 1.00 0.00 N ATOM 0 H LYS A 4 -2.815 9.738 4.072 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.255 8.210 6.122 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.293 6.493 5.481 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.261 7.488 6.923 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.384 9.343 5.463 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.679 8.078 4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.608 8.059 7.206 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.633 8.318 5.808 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.486 6.068 5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.938 5.812 5.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.723 4.717 7.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.039 5.945 8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.539 6.193 7.296 1.00 0.00 H new ATOM 58 N TYR A 5 -2.103 7.688 2.968 1.00 0.00 N ATOM 59 CA TYR A 5 -1.646 7.020 1.727 1.00 0.00 C ATOM 60 C TYR A 5 -0.286 7.580 1.326 1.00 0.00 C ATOM 61 O TYR A 5 0.449 6.979 0.568 1.00 0.00 O ATOM 62 CB TYR A 5 -2.665 7.280 0.619 1.00 0.00 C ATOM 63 CG TYR A 5 -4.064 7.151 1.176 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.658 5.887 1.272 1.00 0.00 C ATOM 65 CD2 TYR A 5 -4.768 8.288 1.592 1.00 0.00 C ATOM 66 CE1 TYR A 5 -5.952 5.756 1.786 1.00 0.00 C ATOM 67 CE2 TYR A 5 -6.065 8.159 2.107 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.657 6.893 2.203 1.00 0.00 C ATOM 69 OH TYR A 5 -7.935 6.766 2.709 1.00 0.00 O ATOM 0 H TYR A 5 -2.917 8.292 2.858 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.555 5.946 1.891 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.519 8.277 0.203 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.520 6.571 -0.196 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.116 5.011 0.948 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.312 9.264 1.516 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.407 4.780 1.861 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.608 9.035 2.430 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.280 7.651 2.952 1.00 0.00 H new ATOM 79 N LEU A 6 0.047 8.738 1.810 1.00 0.00 N ATOM 80 CA LEU A 6 1.345 9.349 1.440 1.00 0.00 C ATOM 81 C LEU A 6 2.370 9.138 2.556 1.00 0.00 C ATOM 82 O LEU A 6 3.510 9.545 2.445 1.00 0.00 O ATOM 83 CB LEU A 6 1.125 10.846 1.221 1.00 0.00 C ATOM 84 CG LEU A 6 0.379 11.088 -0.100 1.00 0.00 C ATOM 85 CD1 LEU A 6 -0.581 9.932 -0.414 1.00 0.00 C ATOM 86 CD2 LEU A 6 -0.416 12.391 0.000 1.00 0.00 C ATOM 0 H LEU A 6 -0.527 9.289 2.448 1.00 0.00 H new ATOM 0 HA LEU A 6 1.726 8.883 0.531 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.553 11.262 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.085 11.363 1.205 1.00 0.00 H new ATOM 0 HG LEU A 6 1.114 11.153 -0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.095 10.131 -1.354 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.017 9.003 -0.498 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.314 9.840 0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.947 12.566 -0.936 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.134 12.317 0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.266 13.220 0.191 1.00 0.00 H new ATOM 98 N HIS A 7 1.980 8.513 3.630 1.00 0.00 N ATOM 99 CA HIS A 7 2.945 8.291 4.744 1.00 0.00 C ATOM 100 C HIS A 7 2.806 6.866 5.285 1.00 0.00 C ATOM 101 O HIS A 7 3.761 6.278 5.751 1.00 0.00 O ATOM 102 CB HIS A 7 2.666 9.300 5.858 1.00 0.00 C ATOM 103 CG HIS A 7 2.369 10.638 5.241 1.00 0.00 C ATOM 104 ND1 HIS A 7 3.244 11.256 4.358 1.00 0.00 N ATOM 105 CD2 HIS A 7 1.293 11.483 5.353 1.00 0.00 C ATOM 106 CE1 HIS A 7 2.681 12.417 3.976 1.00 0.00 C ATOM 107 NE2 HIS A 7 1.491 12.604 4.554 1.00 0.00 N ATOM 0 H HIS A 7 1.041 8.148 3.786 1.00 0.00 H new ATOM 0 HA HIS A 7 3.962 8.426 4.374 1.00 0.00 H new ATOM 0 HB2 HIS A 7 1.822 8.969 6.464 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.526 9.374 6.523 1.00 0.00 H new ATOM 0 HD1 HIS A 7 4.149 10.896 4.054 1.00 0.00 H new ATOM 0 HD2 HIS A 7 0.424 11.304 5.969 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.136 13.113 3.286 1.00 0.00 H new ATOM 115 N SER A 8 1.630 6.303 5.230 1.00 0.00 N ATOM 116 CA SER A 8 1.452 4.918 5.744 1.00 0.00 C ATOM 117 C SER A 8 1.303 3.951 4.572 1.00 0.00 C ATOM 118 O SER A 8 1.727 2.814 4.636 1.00 0.00 O ATOM 119 CB SER A 8 0.207 4.853 6.630 1.00 0.00 C ATOM 120 OG SER A 8 0.384 3.846 7.617 1.00 0.00 O ATOM 0 H SER A 8 0.789 6.741 4.853 1.00 0.00 H new ATOM 0 HA SER A 8 2.325 4.637 6.333 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.035 5.818 7.106 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.673 4.634 6.025 1.00 0.00 H new ATOM 0 HG SER A 8 0.658 3.010 7.186 1.00 0.00 H new ATOM 126 N ALA A 9 0.713 4.391 3.498 1.00 0.00 N ATOM 127 CA ALA A 9 0.552 3.488 2.326 1.00 0.00 C ATOM 128 C ALA A 9 1.886 3.364 1.604 1.00 0.00 C ATOM 129 O ALA A 9 2.419 2.284 1.464 1.00 0.00 O ATOM 130 CB ALA A 9 -0.475 4.062 1.362 1.00 0.00 C ATOM 0 H ALA A 9 0.337 5.332 3.380 1.00 0.00 H new ATOM 0 HA ALA A 9 0.217 2.511 2.673 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.586 3.394 0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.434 4.163 1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.142 5.041 1.016 1.00 0.00 H new ATOM 136 N LYS A 10 2.427 4.462 1.140 1.00 0.00 N ATOM 137 CA LYS A 10 3.734 4.392 0.418 1.00 0.00 C ATOM 138 C LYS A 10 4.657 3.399 1.126 1.00 0.00 C ATOM 139 O LYS A 10 5.418 2.690 0.499 1.00 0.00 O ATOM 140 CB LYS A 10 4.392 5.771 0.396 1.00 0.00 C ATOM 141 CG LYS A 10 4.273 6.421 1.776 1.00 0.00 C ATOM 142 CD LYS A 10 5.660 6.516 2.413 1.00 0.00 C ATOM 143 CE LYS A 10 6.536 7.461 1.590 1.00 0.00 C ATOM 144 NZ LYS A 10 7.336 8.323 2.506 1.00 0.00 N ATOM 0 H LYS A 10 2.025 5.395 1.228 1.00 0.00 H new ATOM 0 HA LYS A 10 3.558 4.062 -0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.441 5.679 0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.915 6.400 -0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.833 7.414 1.686 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.608 5.835 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.577 6.879 3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.118 5.528 2.461 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.199 6.887 0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.914 8.079 0.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.932 8.966 1.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.695 8.880 3.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.940 7.725 3.106 1.00 0.00 H new ATOM 158 N LYS A 11 4.584 3.330 2.428 1.00 0.00 N ATOM 159 CA LYS A 11 5.447 2.368 3.169 1.00 0.00 C ATOM 160 C LYS A 11 5.100 0.950 2.719 1.00 0.00 C ATOM 161 O LYS A 11 5.907 0.261 2.127 1.00 0.00 O ATOM 162 CB LYS A 11 5.191 2.505 4.672 1.00 0.00 C ATOM 163 CG LYS A 11 6.353 3.254 5.326 1.00 0.00 C ATOM 164 CD LYS A 11 6.022 4.745 5.407 1.00 0.00 C ATOM 165 CE LYS A 11 7.224 5.559 4.927 1.00 0.00 C ATOM 166 NZ LYS A 11 8.466 5.021 5.547 1.00 0.00 N ATOM 0 H LYS A 11 3.966 3.897 3.008 1.00 0.00 H new ATOM 0 HA LYS A 11 6.497 2.576 2.964 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.257 3.040 4.844 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.081 1.519 5.123 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.538 2.858 6.324 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.266 3.105 4.749 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.149 4.969 4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.770 5.018 6.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.298 5.513 3.840 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.096 6.608 5.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.157 5.789 5.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.241 4.614 6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.868 4.283 4.934 1.00 0.00 H new ATOM 180 N PHE A 12 3.899 0.515 2.980 1.00 0.00 N ATOM 181 CA PHE A 12 3.496 -0.851 2.550 1.00 0.00 C ATOM 182 C PHE A 12 3.453 -0.879 1.023 1.00 0.00 C ATOM 183 O PHE A 12 3.761 -1.874 0.398 1.00 0.00 O ATOM 184 CB PHE A 12 2.107 -1.186 3.108 1.00 0.00 C ATOM 185 CG PHE A 12 1.917 -0.505 4.443 1.00 0.00 C ATOM 186 CD1 PHE A 12 2.971 -0.459 5.363 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.685 0.084 4.760 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.796 0.175 6.599 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.511 0.717 5.996 1.00 0.00 C ATOM 190 CZ PHE A 12 1.566 0.762 6.916 1.00 0.00 C ATOM 0 H PHE A 12 3.180 1.046 3.472 1.00 0.00 H new ATOM 0 HA PHE A 12 4.210 -1.585 2.923 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.336 -0.861 2.410 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.000 -2.265 3.221 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.920 -0.913 5.119 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.129 0.049 4.051 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.610 0.211 7.308 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.438 1.171 6.241 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.430 1.250 7.870 1.00 0.00 H new ATOM 200 N GLY A 13 3.076 0.219 0.422 1.00 0.00 N ATOM 201 CA GLY A 13 3.017 0.283 -1.064 1.00 0.00 C ATOM 202 C GLY A 13 4.252 -0.402 -1.641 1.00 0.00 C ATOM 203 O GLY A 13 4.190 -1.072 -2.653 1.00 0.00 O ATOM 0 H GLY A 13 2.805 1.078 0.901 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.112 -0.205 -1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.973 1.321 -1.395 1.00 0.00 H new ATOM 207 N LYS A 14 5.377 -0.234 -1.006 1.00 0.00 N ATOM 208 CA LYS A 14 6.619 -0.871 -1.521 1.00 0.00 C ATOM 209 C LYS A 14 6.818 -2.242 -0.876 1.00 0.00 C ATOM 210 O LYS A 14 7.530 -3.080 -1.393 1.00 0.00 O ATOM 211 CB LYS A 14 7.820 0.017 -1.194 1.00 0.00 C ATOM 212 CG LYS A 14 7.733 1.315 -1.999 1.00 0.00 C ATOM 213 CD LYS A 14 9.143 1.805 -2.332 1.00 0.00 C ATOM 214 CE LYS A 14 9.565 1.247 -3.693 1.00 0.00 C ATOM 215 NZ LYS A 14 10.410 0.036 -3.496 1.00 0.00 N ATOM 0 H LYS A 14 5.490 0.316 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 14 6.530 -0.994 -2.600 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.841 0.240 -0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.747 -0.507 -1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.168 1.149 -2.916 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.198 2.074 -1.428 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.167 2.895 -2.350 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.844 1.483 -1.561 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.684 0.996 -4.284 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.118 2.002 -4.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.952 -0.154 -4.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.066 0.195 -2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.802 -0.780 -3.283 1.00 0.00 H new ATOM 229 N ALA A 15 6.210 -2.480 0.249 1.00 0.00 N ATOM 230 CA ALA A 15 6.389 -3.797 0.916 1.00 0.00 C ATOM 231 C ALA A 15 5.249 -4.746 0.532 1.00 0.00 C ATOM 232 O ALA A 15 5.480 -5.852 0.093 1.00 0.00 O ATOM 233 CB ALA A 15 6.392 -3.602 2.432 1.00 0.00 C ATOM 0 H ALA A 15 5.599 -1.823 0.735 1.00 0.00 H new ATOM 0 HA ALA A 15 7.336 -4.230 0.594 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.523 -4.566 2.923 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.210 -2.938 2.712 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.445 -3.162 2.744 1.00 0.00 H new ATOM 239 N TRP A 16 4.026 -4.321 0.705 1.00 0.00 N ATOM 240 CA TRP A 16 2.865 -5.192 0.372 1.00 0.00 C ATOM 241 C TRP A 16 3.016 -5.738 -1.043 1.00 0.00 C ATOM 242 O TRP A 16 2.767 -6.898 -1.301 1.00 0.00 O ATOM 243 CB TRP A 16 1.565 -4.383 0.518 1.00 0.00 C ATOM 244 CG TRP A 16 1.261 -3.629 -0.738 1.00 0.00 C ATOM 245 CD1 TRP A 16 1.293 -2.286 -0.875 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.866 -4.159 -2.026 1.00 0.00 C ATOM 247 NE1 TRP A 16 0.958 -1.961 -2.179 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.685 -3.087 -2.927 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.658 -5.459 -2.488 1.00 0.00 C ATOM 250 CZ2 TRP A 16 0.309 -3.303 -4.253 1.00 0.00 C ATOM 251 CZ3 TRP A 16 0.277 -5.687 -3.823 1.00 0.00 C ATOM 252 CH2 TRP A 16 0.105 -4.611 -4.703 1.00 0.00 C ATOM 0 H TRP A 16 3.781 -3.399 1.066 1.00 0.00 H new ATOM 0 HA TRP A 16 2.827 -6.038 1.058 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.739 -5.054 0.753 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.657 -3.687 1.352 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.540 -1.581 -0.095 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.918 -1.008 -2.541 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.790 -6.295 -1.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.177 -2.468 -4.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.116 -6.697 -4.171 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.185 -4.791 -5.728 1.00 0.00 H new ATOM 263 N VAL A 17 3.424 -4.918 -1.962 1.00 0.00 N ATOM 264 CA VAL A 17 3.589 -5.406 -3.351 1.00 0.00 C ATOM 265 C VAL A 17 4.546 -6.601 -3.347 1.00 0.00 C ATOM 266 O VAL A 17 4.247 -7.655 -3.867 1.00 0.00 O ATOM 267 CB VAL A 17 4.126 -4.266 -4.229 1.00 0.00 C ATOM 268 CG1 VAL A 17 5.658 -4.230 -4.204 1.00 0.00 C ATOM 269 CG2 VAL A 17 3.645 -4.473 -5.664 1.00 0.00 C ATOM 0 H VAL A 17 3.650 -3.935 -1.813 1.00 0.00 H new ATOM 0 HA VAL A 17 2.632 -5.729 -3.760 1.00 0.00 H new ATOM 0 HB VAL A 17 3.754 -3.318 -3.839 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.013 -3.414 -4.833 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.002 -4.075 -3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.050 -5.175 -4.580 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.022 -3.667 -6.294 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.014 -5.428 -6.037 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.555 -4.471 -5.686 1.00 0.00 H new ATOM 279 N GLY A 18 5.688 -6.461 -2.739 1.00 0.00 N ATOM 280 CA GLY A 18 6.635 -7.604 -2.700 1.00 0.00 C ATOM 281 C GLY A 18 5.952 -8.806 -2.039 1.00 0.00 C ATOM 282 O GLY A 18 6.415 -9.924 -2.131 1.00 0.00 O ATOM 0 H GLY A 18 6.004 -5.612 -2.271 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.953 -7.862 -3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.531 -7.329 -2.144 1.00 0.00 H new ATOM 286 N GLU A 19 4.842 -8.583 -1.385 1.00 0.00 N ATOM 287 CA GLU A 19 4.112 -9.702 -0.732 1.00 0.00 C ATOM 288 C GLU A 19 3.124 -10.272 -1.732 1.00 0.00 C ATOM 289 O GLU A 19 3.202 -11.411 -2.147 1.00 0.00 O ATOM 290 CB GLU A 19 3.321 -9.163 0.462 1.00 0.00 C ATOM 291 CG GLU A 19 4.225 -8.325 1.354 1.00 0.00 C ATOM 292 CD GLU A 19 5.546 -9.058 1.592 1.00 0.00 C ATOM 293 OE1 GLU A 19 5.522 -10.276 1.658 1.00 0.00 O ATOM 294 OE2 GLU A 19 6.560 -8.388 1.709 1.00 0.00 O ATOM 0 H GLU A 19 4.409 -7.666 -1.276 1.00 0.00 H new ATOM 0 HA GLU A 19 4.819 -10.463 -0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.484 -8.560 0.111 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.900 -9.991 1.033 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.415 -7.358 0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.731 -8.129 2.306 1.00 0.00 H new ATOM 301 N ILE A 20 2.186 -9.461 -2.109 1.00 0.00 N ATOM 302 CA ILE A 20 1.151 -9.886 -3.076 1.00 0.00 C ATOM 303 C ILE A 20 1.748 -9.943 -4.479 1.00 0.00 C ATOM 304 O ILE A 20 1.581 -10.901 -5.206 1.00 0.00 O ATOM 305 CB ILE A 20 0.048 -8.837 -3.041 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.810 -9.049 -1.798 1.00 0.00 C ATOM 307 CG2 ILE A 20 -0.829 -8.941 -4.292 1.00 0.00 C ATOM 308 CD1 ILE A 20 -1.929 -8.010 -1.767 1.00 0.00 C ATOM 0 H ILE A 20 2.092 -8.500 -1.780 1.00 0.00 H new ATOM 0 HA ILE A 20 0.765 -10.873 -2.821 1.00 0.00 H new ATOM 0 HB ILE A 20 0.502 -7.847 -3.013 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.232 -10.054 -1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.196 -8.965 -0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.612 -8.184 -4.251 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.217 -8.782 -5.180 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.283 -9.931 -4.337 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.542 -8.162 -0.879 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.496 -7.010 -1.743 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.548 -8.116 -2.658 1.00 0.00 H new ATOM 320 N MET A 21 2.425 -8.903 -4.864 1.00 0.00 N ATOM 321 CA MET A 21 3.021 -8.855 -6.222 1.00 0.00 C ATOM 322 C MET A 21 4.133 -9.902 -6.353 1.00 0.00 C ATOM 323 O MET A 21 4.611 -10.174 -7.435 1.00 0.00 O ATOM 324 CB MET A 21 3.591 -7.458 -6.457 1.00 0.00 C ATOM 325 CG MET A 21 2.784 -6.754 -7.540 1.00 0.00 C ATOM 326 SD MET A 21 1.016 -6.881 -7.169 1.00 0.00 S ATOM 327 CE MET A 21 0.419 -5.918 -8.580 1.00 0.00 C ATOM 0 H MET A 21 2.592 -8.076 -4.290 1.00 0.00 H new ATOM 0 HA MET A 21 2.254 -9.074 -6.965 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.560 -6.881 -5.533 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.637 -7.526 -6.755 1.00 0.00 H new ATOM 0 HG2 MET A 21 3.078 -5.706 -7.602 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.994 -7.201 -8.511 1.00 0.00 H new ATOM 0 HE1 MET A 21 -0.669 -5.866 -8.551 1.00 0.00 H new ATOM 0 HE2 MET A 21 0.832 -4.910 -8.534 1.00 0.00 H new ATOM 0 HE3 MET A 21 0.734 -6.397 -9.507 1.00 0.00 H new ATOM 337 N ASN A 22 4.548 -10.496 -5.266 1.00 0.00 N ATOM 338 CA ASN A 22 5.624 -11.525 -5.352 1.00 0.00 C ATOM 339 C ASN A 22 5.034 -12.905 -5.062 1.00 0.00 C ATOM 340 O ASN A 22 5.531 -13.913 -5.524 1.00 0.00 O ATOM 341 CB ASN A 22 6.716 -11.217 -4.326 1.00 0.00 C ATOM 342 CG ASN A 22 8.031 -11.855 -4.777 1.00 0.00 C ATOM 343 OD1 ASN A 22 8.625 -11.430 -5.747 1.00 0.00 O ATOM 344 ND2 ASN A 22 8.512 -12.868 -4.108 1.00 0.00 N ATOM 0 H ASN A 22 4.191 -10.315 -4.328 1.00 0.00 H new ATOM 0 HA ASN A 22 6.053 -11.513 -6.354 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.839 -10.139 -4.222 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.429 -11.601 -3.347 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.387 -13.303 -4.400 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.013 -13.224 -3.293 1.00 0.00 H new ATOM 392 N GLY B 3 0.563 -9.060 7.779 1.00 0.00 N ATOM 393 CA GLY B 3 -0.819 -8.971 8.338 1.00 0.00 C ATOM 394 C GLY B 3 -1.499 -7.678 7.875 1.00 0.00 C ATOM 395 O GLY B 3 -2.709 -7.564 7.899 1.00 0.00 O ATOM 0 HA2 GLY B 3 -1.404 -9.833 8.017 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -0.780 -9.000 9.427 1.00 0.00 H new ATOM 399 N LYS B 4 -0.741 -6.705 7.445 1.00 0.00 N ATOM 400 CA LYS B 4 -1.359 -5.431 6.977 1.00 0.00 C ATOM 401 C LYS B 4 -1.095 -5.276 5.480 1.00 0.00 C ATOM 402 O LYS B 4 -1.765 -4.532 4.791 1.00 0.00 O ATOM 403 CB LYS B 4 -0.755 -4.233 7.730 1.00 0.00 C ATOM 404 CG LYS B 4 0.487 -4.666 8.518 1.00 0.00 C ATOM 405 CD LYS B 4 0.835 -3.596 9.555 1.00 0.00 C ATOM 406 CE LYS B 4 1.297 -4.273 10.847 1.00 0.00 C ATOM 407 NZ LYS B 4 0.300 -4.019 11.926 1.00 0.00 N ATOM 0 H LYS B 4 0.277 -6.737 7.398 1.00 0.00 H new ATOM 0 HA LYS B 4 -2.431 -5.459 7.170 1.00 0.00 H new ATOM 0 HB2 LYS B 4 -0.489 -3.448 7.022 1.00 0.00 H new ATOM 0 HB3 LYS B 4 -1.496 -3.812 8.410 1.00 0.00 H new ATOM 0 HG2 LYS B 4 0.302 -5.620 9.012 1.00 0.00 H new ATOM 0 HG3 LYS B 4 1.327 -4.816 7.839 1.00 0.00 H new ATOM 0 HD2 LYS B 4 1.620 -2.944 9.172 1.00 0.00 H new ATOM 0 HD3 LYS B 4 -0.034 -2.967 9.751 1.00 0.00 H new ATOM 0 HE2 LYS B 4 1.411 -5.345 10.688 1.00 0.00 H new ATOM 0 HE3 LYS B 4 2.274 -3.889 11.142 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 0.614 -4.479 12.804 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 0.213 -2.995 12.084 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 -0.623 -4.406 11.644 1.00 0.00 H new ATOM 421 N TYR B 5 -0.119 -5.978 4.974 1.00 0.00 N ATOM 422 CA TYR B 5 0.203 -5.888 3.529 1.00 0.00 C ATOM 423 C TYR B 5 -0.774 -6.741 2.729 1.00 0.00 C ATOM 424 O TYR B 5 -1.008 -6.501 1.562 1.00 0.00 O ATOM 425 CB TYR B 5 1.626 -6.388 3.312 1.00 0.00 C ATOM 426 CG TYR B 5 2.494 -5.966 4.474 1.00 0.00 C ATOM 427 CD1 TYR B 5 2.969 -4.650 4.554 1.00 0.00 C ATOM 428 CD2 TYR B 5 2.828 -6.892 5.469 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.776 -4.263 5.631 1.00 0.00 C ATOM 430 CE2 TYR B 5 3.634 -6.504 6.545 1.00 0.00 C ATOM 431 CZ TYR B 5 4.109 -5.189 6.626 1.00 0.00 C ATOM 432 OH TYR B 5 4.905 -4.807 7.686 1.00 0.00 O ATOM 0 H TYR B 5 0.472 -6.615 5.508 1.00 0.00 H new ATOM 0 HA TYR B 5 0.121 -4.854 3.194 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.630 -7.474 3.217 1.00 0.00 H new ATOM 0 HB3 TYR B 5 2.026 -5.985 2.381 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.713 -3.935 3.786 1.00 0.00 H new ATOM 0 HD2 TYR B 5 2.463 -7.907 5.406 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.142 -3.249 5.694 1.00 0.00 H new ATOM 0 HE2 TYR B 5 3.890 -7.219 7.313 1.00 0.00 H new ATOM 0 HH TYR B 5 5.039 -5.570 8.286 1.00 0.00 H new ATOM 442 N LEU B 6 -1.343 -7.738 3.340 1.00 0.00 N ATOM 443 CA LEU B 6 -2.295 -8.600 2.600 1.00 0.00 C ATOM 444 C LEU B 6 -3.710 -8.392 3.132 1.00 0.00 C ATOM 445 O LEU B 6 -4.609 -9.158 2.850 1.00 0.00 O ATOM 446 CB LEU B 6 -1.891 -10.059 2.800 1.00 0.00 C ATOM 447 CG LEU B 6 -0.834 -10.464 1.770 1.00 0.00 C ATOM 448 CD1 LEU B 6 -1.528 -10.903 0.480 1.00 0.00 C ATOM 449 CD2 LEU B 6 0.104 -9.284 1.471 1.00 0.00 C ATOM 0 H LEU B 6 -1.190 -7.991 4.316 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.273 -8.343 1.541 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.500 -10.200 3.807 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.766 -10.702 2.705 1.00 0.00 H new ATOM 0 HG LEU B 6 -0.244 -11.287 2.173 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -0.778 -11.192 -0.256 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.179 -11.752 0.688 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.122 -10.078 0.088 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.850 -9.589 0.737 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.475 -8.450 1.075 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.604 -8.975 2.389 1.00 0.00 H new ATOM 461 N HIS B 7 -3.916 -7.371 3.911 1.00 0.00 N ATOM 462 CA HIS B 7 -5.275 -7.135 4.465 1.00 0.00 C ATOM 463 C HIS B 7 -5.461 -5.642 4.739 1.00 0.00 C ATOM 464 O HIS B 7 -6.355 -5.237 5.454 1.00 0.00 O ATOM 465 CB HIS B 7 -5.432 -7.937 5.761 1.00 0.00 C ATOM 466 CG HIS B 7 -4.634 -9.211 5.647 1.00 0.00 C ATOM 467 ND1 HIS B 7 -3.299 -9.471 5.831 1.00 0.00 N flip ATOM 468 CD2 HIS B 7 -5.202 -10.413 5.257 1.00 0.00 C flip ATOM 469 CE1 HIS B 7 -3.038 -10.810 5.559 1.00 0.00 C flip ATOM 470 NE2 HIS B 7 -4.217 -11.332 5.216 1.00 0.00 N flip ATOM 0 H HIS B 7 -3.206 -6.692 4.187 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.032 -7.457 3.750 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -5.086 -7.350 6.612 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -6.483 -8.165 5.938 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -6.244 -10.583 5.028 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -2.086 -11.318 5.614 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -4.356 -12.308 4.955 1.00 0.00 H new ATOM 478 N SER B 8 -4.625 -4.819 4.164 1.00 0.00 N ATOM 479 CA SER B 8 -4.758 -3.353 4.380 1.00 0.00 C ATOM 480 C SER B 8 -3.918 -2.615 3.344 1.00 0.00 C ATOM 481 O SER B 8 -4.318 -1.594 2.819 1.00 0.00 O ATOM 482 CB SER B 8 -4.276 -2.993 5.786 1.00 0.00 C ATOM 483 OG SER B 8 -5.338 -3.190 6.712 1.00 0.00 O ATOM 0 H SER B 8 -3.857 -5.100 3.555 1.00 0.00 H new ATOM 0 HA SER B 8 -5.803 -3.062 4.277 1.00 0.00 H new ATOM 0 HB2 SER B 8 -3.421 -3.611 6.059 1.00 0.00 H new ATOM 0 HB3 SER B 8 -3.942 -1.956 5.814 1.00 0.00 H new ATOM 0 HG SER B 8 -6.013 -3.779 6.315 1.00 0.00 H new ATOM 489 N ALA B 9 -2.760 -3.124 3.036 1.00 0.00 N ATOM 490 CA ALA B 9 -1.908 -2.448 2.025 1.00 0.00 C ATOM 491 C ALA B 9 -2.639 -2.429 0.691 1.00 0.00 C ATOM 492 O ALA B 9 -2.992 -1.384 0.192 1.00 0.00 O ATOM 493 CB ALA B 9 -0.599 -3.210 1.856 1.00 0.00 C ATOM 0 H ALA B 9 -2.369 -3.975 3.439 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.697 -1.431 2.356 1.00 0.00 H new ATOM 0 HB1 ALA B 9 0.021 -2.708 1.113 1.00 0.00 H new ATOM 0 HB2 ALA B 9 -0.070 -3.241 2.809 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.810 -4.227 1.525 1.00 0.00 H new ATOM 499 N LYS B 10 -2.854 -3.585 0.114 1.00 0.00 N ATOM 500 CA LYS B 10 -3.557 -3.657 -1.208 1.00 0.00 C ATOM 501 C LYS B 10 -4.578 -2.523 -1.341 1.00 0.00 C ATOM 502 O LYS B 10 -4.663 -1.874 -2.366 1.00 0.00 O ATOM 503 CB LYS B 10 -4.280 -4.998 -1.330 1.00 0.00 C ATOM 504 CG LYS B 10 -3.830 -5.703 -2.610 1.00 0.00 C ATOM 505 CD LYS B 10 -4.835 -5.425 -3.728 1.00 0.00 C ATOM 506 CE LYS B 10 -4.721 -3.963 -4.164 1.00 0.00 C ATOM 507 NZ LYS B 10 -6.037 -3.287 -3.987 1.00 0.00 N ATOM 0 H LYS B 10 -2.573 -4.486 0.501 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.814 -3.558 -2.000 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -4.062 -5.621 -0.463 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -5.359 -4.842 -1.348 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -2.840 -5.352 -2.902 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -3.750 -6.776 -2.437 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -4.645 -6.084 -4.575 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -5.847 -5.635 -3.382 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -3.957 -3.455 -3.575 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -4.409 -3.907 -5.207 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -6.402 -2.990 -4.914 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -6.709 -3.946 -3.545 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -5.919 -2.452 -3.378 1.00 0.00 H new ATOM 521 N LYS B 11 -5.348 -2.268 -0.318 1.00 0.00 N ATOM 522 CA LYS B 11 -6.348 -1.167 -0.407 1.00 0.00 C ATOM 523 C LYS B 11 -5.629 0.129 -0.778 1.00 0.00 C ATOM 524 O LYS B 11 -5.839 0.687 -1.836 1.00 0.00 O ATOM 525 CB LYS B 11 -7.048 -0.998 0.944 1.00 0.00 C ATOM 526 CG LYS B 11 -7.536 -2.360 1.442 1.00 0.00 C ATOM 527 CD LYS B 11 -8.943 -2.218 2.028 1.00 0.00 C ATOM 528 CE LYS B 11 -9.942 -2.977 1.153 1.00 0.00 C ATOM 529 NZ LYS B 11 -11.310 -2.843 1.730 1.00 0.00 N ATOM 0 H LYS B 11 -5.328 -2.771 0.569 1.00 0.00 H new ATOM 0 HA LYS B 11 -7.092 -1.406 -1.167 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.362 -0.559 1.668 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -7.890 -0.312 0.846 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.544 -3.077 0.621 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -6.854 -2.748 2.198 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -8.965 -2.608 3.045 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -9.220 -1.165 2.084 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -9.924 -2.583 0.137 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -9.663 -4.029 1.092 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -11.990 -3.359 1.135 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -11.321 -3.239 2.692 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -11.575 -1.838 1.766 1.00 0.00 H new ATOM 543 N PHE B 12 -4.767 0.606 0.078 1.00 0.00 N ATOM 544 CA PHE B 12 -4.024 1.856 -0.239 1.00 0.00 C ATOM 545 C PHE B 12 -3.021 1.548 -1.350 1.00 0.00 C ATOM 546 O PHE B 12 -2.793 2.344 -2.237 1.00 0.00 O ATOM 547 CB PHE B 12 -3.277 2.351 1.007 1.00 0.00 C ATOM 548 CG PHE B 12 -4.047 1.964 2.246 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.434 2.148 2.292 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.377 1.417 3.348 1.00 0.00 C ATOM 551 CE1 PHE B 12 -6.151 1.788 3.440 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.093 1.057 4.495 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.480 1.241 4.541 1.00 0.00 C ATOM 0 H PHE B 12 -4.546 0.185 0.980 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.719 2.632 -0.560 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.276 1.920 1.039 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -3.156 3.433 0.965 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -5.951 2.568 1.442 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.307 1.273 3.312 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -7.221 1.932 3.476 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -3.576 0.637 5.345 1.00 0.00 H new ATOM 0 HZ PHE B 12 -6.033 0.961 5.426 1.00 0.00 H new ATOM 563 N GLY B 13 -2.426 0.387 -1.307 1.00 0.00 N ATOM 564 CA GLY B 13 -1.442 0.007 -2.357 1.00 0.00 C ATOM 565 C GLY B 13 -1.980 0.413 -3.725 1.00 0.00 C ATOM 566 O GLY B 13 -1.239 0.826 -4.595 1.00 0.00 O ATOM 0 H GLY B 13 -2.581 -0.317 -0.586 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -0.486 0.497 -2.170 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.261 -1.067 -2.329 1.00 0.00 H new ATOM 570 N LYS B 14 -3.263 0.296 -3.928 1.00 0.00 N ATOM 571 CA LYS B 14 -3.834 0.674 -5.249 1.00 0.00 C ATOM 572 C LYS B 14 -4.406 2.091 -5.185 1.00 0.00 C ATOM 573 O LYS B 14 -4.704 2.693 -6.197 1.00 0.00 O ATOM 574 CB LYS B 14 -4.944 -0.305 -5.625 1.00 0.00 C ATOM 575 CG LYS B 14 -4.372 -1.403 -6.522 1.00 0.00 C ATOM 576 CD LYS B 14 -4.139 -0.842 -7.926 1.00 0.00 C ATOM 577 CE LYS B 14 -5.446 -0.894 -8.717 1.00 0.00 C ATOM 578 NZ LYS B 14 -5.198 -0.450 -10.119 1.00 0.00 N ATOM 0 H LYS B 14 -3.936 -0.043 -3.241 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.045 0.640 -6.001 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -5.377 -0.744 -4.726 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -5.747 0.220 -6.142 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -3.435 -1.776 -6.107 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.060 -2.248 -6.565 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -3.779 0.185 -7.864 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -3.369 -1.419 -8.437 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -5.847 -1.908 -8.711 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -6.193 -0.253 -8.248 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -6.087 -0.486 -10.657 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -4.834 0.524 -10.115 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -4.499 -1.079 -10.564 1.00 0.00 H new ATOM 592 N ALA B 15 -4.564 2.630 -4.010 1.00 0.00 N ATOM 593 CA ALA B 15 -5.119 4.006 -3.900 1.00 0.00 C ATOM 594 C ALA B 15 -3.989 4.994 -3.596 1.00 0.00 C ATOM 595 O ALA B 15 -3.851 6.011 -4.243 1.00 0.00 O ATOM 596 CB ALA B 15 -6.152 4.051 -2.773 1.00 0.00 C ATOM 0 H ALA B 15 -4.334 2.180 -3.124 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.595 4.280 -4.842 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.559 5.059 -2.692 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -6.958 3.351 -2.990 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.676 3.775 -1.832 1.00 0.00 H new ATOM 602 N TRP B 16 -3.183 4.698 -2.615 1.00 0.00 N ATOM 603 CA TRP B 16 -2.066 5.607 -2.253 1.00 0.00 C ATOM 604 C TRP B 16 -1.243 5.937 -3.498 1.00 0.00 C ATOM 605 O TRP B 16 -0.875 7.073 -3.723 1.00 0.00 O ATOM 606 CB TRP B 16 -1.197 4.932 -1.177 1.00 0.00 C ATOM 607 CG TRP B 16 -0.143 4.067 -1.799 1.00 0.00 C ATOM 608 CD1 TRP B 16 -0.086 2.719 -1.729 1.00 0.00 C ATOM 609 CD2 TRP B 16 1.009 4.481 -2.569 1.00 0.00 C ATOM 610 NE1 TRP B 16 1.025 2.281 -2.430 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.734 3.336 -2.967 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.475 5.734 -2.957 1.00 0.00 C ATOM 613 CZ2 TRP B 16 2.895 3.440 -3.734 1.00 0.00 C ATOM 614 CZ3 TRP B 16 2.644 5.850 -3.730 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.351 4.705 -4.119 1.00 0.00 C ATOM 0 H TRP B 16 -3.253 3.856 -2.044 1.00 0.00 H new ATOM 0 HA TRP B 16 -2.459 6.541 -1.851 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.726 5.693 -0.555 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.826 4.330 -0.522 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -0.792 2.086 -1.211 1.00 0.00 H new ATOM 0 HE1 TRP B 16 1.287 1.301 -2.536 1.00 0.00 H new ATOM 0 HE3 TRP B 16 0.936 6.622 -2.663 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.436 2.553 -4.027 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 2.998 6.827 -4.025 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.247 4.799 -4.715 1.00 0.00 H new ATOM 626 N VAL B 17 -0.949 4.962 -4.310 1.00 0.00 N ATOM 627 CA VAL B 17 -0.151 5.246 -5.531 1.00 0.00 C ATOM 628 C VAL B 17 -0.889 6.289 -6.374 1.00 0.00 C ATOM 629 O VAL B 17 -0.326 7.283 -6.788 1.00 0.00 O ATOM 630 CB VAL B 17 0.059 3.945 -6.320 1.00 0.00 C ATOM 631 CG1 VAL B 17 -1.072 3.733 -7.332 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.400 4.017 -7.053 1.00 0.00 C ATOM 0 H VAL B 17 -1.225 3.988 -4.182 1.00 0.00 H new ATOM 0 HA VAL B 17 0.828 5.642 -5.262 1.00 0.00 H new ATOM 0 HB VAL B 17 0.057 3.105 -5.625 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -0.902 2.806 -7.879 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -2.025 3.674 -6.806 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -1.095 4.568 -8.032 1.00 0.00 H new ATOM 0 HG21 VAL B 17 1.557 3.097 -7.616 1.00 0.00 H new ATOM 0 HG22 VAL B 17 1.395 4.865 -7.738 1.00 0.00 H new ATOM 0 HG23 VAL B 17 2.205 4.141 -6.328 1.00 0.00 H new ATOM 642 N GLY B 18 -2.155 6.087 -6.611 1.00 0.00 N ATOM 643 CA GLY B 18 -2.925 7.083 -7.406 1.00 0.00 C ATOM 644 C GLY B 18 -2.847 8.444 -6.710 1.00 0.00 C ATOM 645 O GLY B 18 -3.176 9.464 -7.280 1.00 0.00 O ATOM 0 H GLY B 18 -2.688 5.279 -6.290 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.520 7.153 -8.416 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -3.964 6.767 -7.500 1.00 0.00 H new ATOM 649 N GLU B 19 -2.404 8.461 -5.479 1.00 0.00 N ATOM 650 CA GLU B 19 -2.288 9.737 -4.728 1.00 0.00 C ATOM 651 C GLU B 19 -0.872 10.270 -4.890 1.00 0.00 C ATOM 652 O GLU B 19 -0.638 11.308 -5.476 1.00 0.00 O ATOM 653 CB GLU B 19 -2.532 9.458 -3.243 1.00 0.00 C ATOM 654 CG GLU B 19 -3.783 8.604 -3.083 1.00 0.00 C ATOM 655 CD GLU B 19 -4.985 9.499 -2.785 1.00 0.00 C ATOM 656 OE1 GLU B 19 -5.134 10.502 -3.463 1.00 0.00 O ATOM 657 OE2 GLU B 19 -5.739 9.165 -1.885 1.00 0.00 O ATOM 0 H GLU B 19 -2.115 7.632 -4.960 1.00 0.00 H new ATOM 0 HA GLU B 19 -3.013 10.460 -5.103 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -1.672 8.945 -2.813 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -2.648 10.396 -2.700 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -3.962 8.030 -3.992 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -3.643 7.886 -2.275 1.00 0.00 H new ATOM 664 N ILE B 20 0.071 9.552 -4.363 1.00 0.00 N ATOM 665 CA ILE B 20 1.486 9.977 -4.458 1.00 0.00 C ATOM 666 C ILE B 20 1.960 9.855 -5.904 1.00 0.00 C ATOM 667 O ILE B 20 2.534 10.768 -6.463 1.00 0.00 O ATOM 668 CB ILE B 20 2.313 9.056 -3.564 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.251 9.564 -2.128 1.00 0.00 C ATOM 670 CG2 ILE B 20 3.774 9.023 -4.033 1.00 0.00 C ATOM 671 CD1 ILE B 20 3.197 8.749 -1.241 1.00 0.00 C ATOM 0 H ILE B 20 -0.081 8.676 -3.863 1.00 0.00 H new ATOM 0 HA ILE B 20 1.597 11.014 -4.140 1.00 0.00 H new ATOM 0 HB ILE B 20 1.905 8.047 -3.620 1.00 0.00 H new ATOM 0 HG12 ILE B 20 2.526 10.618 -2.095 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.231 9.489 -1.751 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.349 8.362 -3.385 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.819 8.655 -5.058 1.00 0.00 H new ATOM 0 HG23 ILE B 20 4.193 10.028 -3.990 1.00 0.00 H new ATOM 0 HD11 ILE B 20 3.145 9.120 -0.217 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.902 7.700 -1.262 1.00 0.00 H new ATOM 0 HD13 ILE B 20 4.218 8.847 -1.611 1.00 0.00 H new ATOM 683 N MET B 21 1.737 8.723 -6.504 1.00 0.00 N ATOM 684 CA MET B 21 2.185 8.522 -7.904 1.00 0.00 C ATOM 685 C MET B 21 1.574 9.600 -8.804 1.00 0.00 C ATOM 686 O MET B 21 2.011 9.811 -9.918 1.00 0.00 O ATOM 687 CB MET B 21 1.751 7.134 -8.370 1.00 0.00 C ATOM 688 CG MET B 21 2.929 6.439 -9.046 1.00 0.00 C ATOM 689 SD MET B 21 3.218 7.178 -10.673 1.00 0.00 S ATOM 690 CE MET B 21 2.539 5.822 -11.660 1.00 0.00 C ATOM 0 H MET B 21 1.261 7.925 -6.082 1.00 0.00 H new ATOM 0 HA MET B 21 3.271 8.599 -7.960 1.00 0.00 H new ATOM 0 HB2 MET B 21 1.404 6.545 -7.521 1.00 0.00 H new ATOM 0 HB3 MET B 21 0.915 7.216 -9.064 1.00 0.00 H new ATOM 0 HG2 MET B 21 3.823 6.533 -8.429 1.00 0.00 H new ATOM 0 HG3 MET B 21 2.724 5.373 -9.151 1.00 0.00 H new ATOM 0 HE1 MET B 21 2.616 6.069 -12.719 1.00 0.00 H new ATOM 0 HE2 MET B 21 3.099 4.909 -11.458 1.00 0.00 H new ATOM 0 HE3 MET B 21 1.492 5.670 -11.398 1.00 0.00 H new