USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 337 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -8:sc= -8.23! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc=-0.00508 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= -0.0131 (180deg=-0.314) USER MOD Single : A 20 HIS : no HE2:sc= -12.8! C(o=-13!,f=-16!) USER MOD Single : A 23 ASN : amide:sc= -0.407 K(o=-0.41,f=-3.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -151:sc= -0.0557 (180deg=-0.673) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 132:sc= -0.143 (180deg=-0.817) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.535 6.490 -1.091 1.00 0.00 N ATOM 27 CA ILE A 3 -5.978 5.454 -2.049 1.00 0.00 C ATOM 28 C ILE A 3 -5.809 4.071 -1.414 1.00 0.00 C ATOM 29 O ILE A 3 -4.821 3.792 -0.772 1.00 0.00 O ATOM 30 CB ILE A 3 -5.125 5.537 -3.319 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.457 6.818 -4.086 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.407 4.329 -4.217 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.625 6.868 -5.372 1.00 0.00 C ATOM 0 HA ILE A 3 -7.026 5.615 -2.302 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.073 5.543 -3.035 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.520 6.847 -4.326 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.246 7.691 -3.468 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.797 4.395 -5.118 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.164 3.412 -3.680 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.461 4.319 -4.493 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.859 7.780 -5.921 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.565 6.858 -5.120 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.859 6.002 -5.991 1.00 0.00 H new ATOM 45 N THR A 4 -6.760 3.202 -1.598 1.00 0.00 N ATOM 46 CA THR A 4 -6.641 1.834 -1.018 1.00 0.00 C ATOM 47 C THR A 4 -6.827 0.823 -2.143 1.00 0.00 C ATOM 48 O THR A 4 -7.883 0.735 -2.738 1.00 0.00 O ATOM 49 CB THR A 4 -7.717 1.622 0.048 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.751 2.746 0.914 1.00 0.00 O ATOM 51 CG2 THR A 4 -7.396 0.361 0.852 1.00 0.00 C ATOM 0 H THR A 4 -7.616 3.378 -2.125 1.00 0.00 H new ATOM 0 HA THR A 4 -5.663 1.709 -0.553 1.00 0.00 H new ATOM 0 HB THR A 4 -8.689 1.506 -0.431 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.441 2.612 1.597 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.162 0.209 1.612 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.372 -0.500 0.184 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.425 0.474 1.334 1.00 0.00 H new ATOM 59 N TYR A 5 -5.809 0.074 -2.463 1.00 0.00 N ATOM 60 CA TYR A 5 -5.945 -0.903 -3.575 1.00 0.00 C ATOM 61 C TYR A 5 -5.727 -2.323 -3.074 1.00 0.00 C ATOM 62 O TYR A 5 -4.817 -2.601 -2.323 1.00 0.00 O ATOM 63 CB TYR A 5 -4.939 -0.548 -4.673 1.00 0.00 C ATOM 64 CG TYR A 5 -3.640 -1.317 -4.541 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.554 -2.663 -4.928 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.491 -0.649 -4.101 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.333 -3.325 -4.874 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.270 -1.323 -4.035 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.192 -2.660 -4.428 1.00 0.00 C ATOM 70 OH TYR A 5 0.010 -3.323 -4.392 1.00 0.00 O ATOM 0 H TYR A 5 -4.897 0.096 -2.007 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.955 -0.853 -3.983 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.382 -0.754 -5.647 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.730 0.521 -4.638 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.437 -3.185 -5.268 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.549 0.390 -3.812 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.268 -4.359 -5.179 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.388 -0.811 -3.681 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.134 -4.273 -4.585 1.00 0.00 H new ATOM 80 N ARG A 6 -6.564 -3.229 -3.492 1.00 0.00 N ATOM 81 CA ARG A 6 -6.408 -4.633 -3.049 1.00 0.00 C ATOM 82 C ARG A 6 -5.479 -5.354 -4.013 1.00 0.00 C ATOM 83 O ARG A 6 -5.715 -5.419 -5.203 1.00 0.00 O ATOM 84 CB ARG A 6 -7.769 -5.328 -3.015 1.00 0.00 C ATOM 85 CG ARG A 6 -8.623 -4.718 -1.900 1.00 0.00 C ATOM 86 CD ARG A 6 -8.567 -5.614 -0.663 1.00 0.00 C ATOM 87 NE ARG A 6 -9.889 -5.596 0.024 1.00 0.00 N ATOM 88 CZ ARG A 6 -9.997 -5.080 1.219 1.00 0.00 C ATOM 89 NH1 ARG A 6 -10.249 -5.851 2.241 1.00 0.00 N ATOM 90 NH2 ARG A 6 -9.854 -3.794 1.390 1.00 0.00 N ATOM 0 H ARG A 6 -7.348 -3.054 -4.121 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.984 -4.655 -2.045 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.271 -5.216 -3.976 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.640 -6.397 -2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.260 -3.720 -1.655 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.654 -4.609 -2.236 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.309 -6.633 -0.950 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.788 -5.267 0.016 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.710 -5.987 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.361 -6.856 2.106 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.333 -5.449 3.175 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.658 -3.192 0.590 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.938 -3.391 2.323 1.00 0.00 H new ATOM 104 N VAL A 7 -4.416 -5.880 -3.496 1.00 0.00 N ATOM 105 CA VAL A 7 -3.436 -6.591 -4.347 1.00 0.00 C ATOM 106 C VAL A 7 -3.984 -7.972 -4.691 1.00 0.00 C ATOM 107 O VAL A 7 -4.094 -8.828 -3.850 1.00 0.00 O ATOM 108 CB VAL A 7 -2.141 -6.718 -3.552 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.979 -7.052 -4.480 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.861 -5.383 -2.863 1.00 0.00 C ATOM 0 H VAL A 7 -4.180 -5.848 -2.504 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.252 -6.049 -5.275 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.245 -7.516 -2.817 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.062 -7.139 -3.898 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.178 -7.996 -4.987 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.865 -6.260 -5.220 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.937 -5.456 -2.289 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.760 -4.600 -3.614 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.686 -5.139 -2.193 1.00 0.00 H new ATOM 120 N ARG A 8 -4.331 -8.189 -5.924 1.00 0.00 N ATOM 121 CA ARG A 8 -4.883 -9.512 -6.331 1.00 0.00 C ATOM 122 C ARG A 8 -3.801 -10.313 -7.049 1.00 0.00 C ATOM 123 O ARG A 8 -2.818 -9.765 -7.497 1.00 0.00 O ATOM 124 CB ARG A 8 -6.073 -9.301 -7.267 1.00 0.00 C ATOM 125 CG ARG A 8 -7.370 -9.377 -6.461 1.00 0.00 C ATOM 126 CD ARG A 8 -8.249 -10.500 -7.016 1.00 0.00 C ATOM 127 NE ARG A 8 -8.628 -10.185 -8.423 1.00 0.00 N ATOM 128 CZ ARG A 8 -9.056 -8.992 -8.731 1.00 0.00 C ATOM 129 NH1 ARG A 8 -8.298 -8.186 -9.423 1.00 0.00 N ATOM 130 NH2 ARG A 8 -10.241 -8.605 -8.346 1.00 0.00 N ATOM 0 H ARG A 8 -4.257 -7.503 -6.676 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.212 -10.059 -5.447 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.995 -8.332 -7.761 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.073 -10.059 -8.050 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.148 -9.560 -5.410 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.900 -8.426 -6.514 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.714 -11.449 -6.976 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.144 -10.613 -6.404 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.553 -10.902 -9.144 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.371 -8.489 -9.723 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.632 -7.253 -9.664 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.832 -9.235 -7.804 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.576 -7.672 -8.587 1.00 0.00 H new ATOM 144 N LYS A 9 -3.963 -11.606 -7.157 1.00 0.00 N ATOM 145 CA LYS A 9 -2.925 -12.418 -7.853 1.00 0.00 C ATOM 146 C LYS A 9 -2.693 -11.827 -9.240 1.00 0.00 C ATOM 147 O LYS A 9 -3.619 -11.429 -9.920 1.00 0.00 O ATOM 148 CB LYS A 9 -3.392 -13.864 -7.994 1.00 0.00 C ATOM 149 CG LYS A 9 -3.476 -14.514 -6.613 1.00 0.00 C ATOM 150 CD LYS A 9 -3.531 -16.035 -6.767 1.00 0.00 C ATOM 151 CE LYS A 9 -2.641 -16.688 -5.709 1.00 0.00 C ATOM 152 NZ LYS A 9 -2.973 -18.137 -5.607 1.00 0.00 N ATOM 0 H LYS A 9 -4.761 -12.129 -6.797 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.002 -12.401 -7.273 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.366 -13.896 -8.482 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.700 -14.420 -8.627 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.612 -14.230 -6.012 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.361 -14.159 -6.086 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.558 -16.385 -6.660 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.199 -16.322 -7.765 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.591 -16.562 -5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.787 -16.202 -4.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.368 -18.582 -4.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.971 -18.246 -5.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.812 -18.596 -6.526 1.00 0.00 H new ATOM 166 N GLY A 10 -1.462 -11.741 -9.654 1.00 0.00 N ATOM 167 CA GLY A 10 -1.165 -11.144 -10.985 1.00 0.00 C ATOM 168 C GLY A 10 -0.978 -9.627 -10.833 1.00 0.00 C ATOM 169 O GLY A 10 -0.469 -8.965 -11.715 1.00 0.00 O ATOM 0 H GLY A 10 -0.647 -12.058 -9.129 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.264 -11.592 -11.404 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.978 -11.354 -11.680 1.00 0.00 H new ATOM 173 N ASP A 11 -1.386 -9.068 -9.719 1.00 0.00 N ATOM 174 CA ASP A 11 -1.231 -7.602 -9.510 1.00 0.00 C ATOM 175 C ASP A 11 0.122 -7.336 -8.856 1.00 0.00 C ATOM 176 O ASP A 11 0.464 -7.932 -7.853 1.00 0.00 O ATOM 177 CB ASP A 11 -2.344 -7.088 -8.588 1.00 0.00 C ATOM 178 CG ASP A 11 -3.704 -7.191 -9.288 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.975 -8.222 -9.882 1.00 0.00 O ATOM 180 OD2 ASP A 11 -4.458 -6.235 -9.209 1.00 0.00 O ATOM 0 H ASP A 11 -1.821 -9.570 -8.945 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.292 -7.089 -10.470 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.358 -7.667 -7.665 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.147 -6.052 -8.311 1.00 0.00 H new ATOM 185 N SER A 12 0.895 -6.446 -9.409 1.00 0.00 N ATOM 186 CA SER A 12 2.225 -6.146 -8.813 1.00 0.00 C ATOM 187 C SER A 12 2.180 -4.775 -8.143 1.00 0.00 C ATOM 188 O SER A 12 1.436 -3.911 -8.537 1.00 0.00 O ATOM 189 CB SER A 12 3.288 -6.143 -9.911 1.00 0.00 C ATOM 190 OG SER A 12 4.154 -7.255 -9.729 1.00 0.00 O ATOM 0 H SER A 12 0.664 -5.913 -10.248 1.00 0.00 H new ATOM 0 HA SER A 12 2.473 -6.906 -8.072 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.815 -6.193 -10.892 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.858 -5.214 -9.879 1.00 0.00 H new ATOM 0 HG SER A 12 4.836 -7.257 -10.433 1.00 0.00 H new ATOM 196 N LEU A 13 2.980 -4.575 -7.139 1.00 0.00 N ATOM 197 CA LEU A 13 3.005 -3.259 -6.430 1.00 0.00 C ATOM 198 C LEU A 13 3.263 -2.148 -7.446 1.00 0.00 C ATOM 199 O LEU A 13 2.471 -1.233 -7.590 1.00 0.00 O ATOM 200 CB LEU A 13 4.124 -3.298 -5.384 1.00 0.00 C ATOM 201 CG LEU A 13 3.634 -4.007 -4.108 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.544 -3.181 -3.445 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.051 -5.385 -4.437 1.00 0.00 C ATOM 0 H LEU A 13 3.627 -5.272 -6.771 1.00 0.00 H new ATOM 0 HA LEU A 13 2.052 -3.066 -5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.992 -3.819 -5.788 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.444 -2.284 -5.145 1.00 0.00 H new ATOM 0 HG LEU A 13 4.489 -4.122 -3.442 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.201 -3.688 -2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.940 -2.200 -3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.708 -3.062 -4.134 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.712 -5.865 -3.519 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.208 -5.270 -5.119 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.817 -6.001 -4.907 1.00 0.00 H new ATOM 215 N SER A 14 4.348 -2.224 -8.160 1.00 0.00 N ATOM 216 CA SER A 14 4.647 -1.172 -9.168 1.00 0.00 C ATOM 217 C SER A 14 3.543 -1.144 -10.241 1.00 0.00 C ATOM 218 O SER A 14 3.053 -0.092 -10.618 1.00 0.00 O ATOM 219 CB SER A 14 5.992 -1.470 -9.830 1.00 0.00 C ATOM 220 OG SER A 14 6.000 -2.815 -10.294 1.00 0.00 O ATOM 0 H SER A 14 5.041 -2.969 -8.090 1.00 0.00 H new ATOM 0 HA SER A 14 4.689 -0.202 -8.672 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.161 -0.785 -10.661 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.803 -1.314 -9.119 1.00 0.00 H new ATOM 0 HG SER A 14 6.861 -3.009 -10.721 1.00 0.00 H new ATOM 226 N SER A 15 3.153 -2.294 -10.735 1.00 0.00 N ATOM 227 CA SER A 15 2.087 -2.343 -11.782 1.00 0.00 C ATOM 228 C SER A 15 0.827 -1.665 -11.260 1.00 0.00 C ATOM 229 O SER A 15 0.169 -0.918 -11.957 1.00 0.00 O ATOM 230 CB SER A 15 1.776 -3.798 -12.130 1.00 0.00 C ATOM 231 OG SER A 15 0.389 -3.925 -12.418 1.00 0.00 O ATOM 0 H SER A 15 3.528 -3.201 -10.458 1.00 0.00 H new ATOM 0 HA SER A 15 2.435 -1.824 -12.675 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.368 -4.113 -12.989 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.048 -4.449 -11.299 1.00 0.00 H new ATOM 0 HG SER A 15 0.186 -4.857 -12.643 1.00 0.00 H new ATOM 237 N ILE A 16 0.503 -1.913 -10.033 1.00 0.00 N ATOM 238 CA ILE A 16 -0.697 -1.282 -9.428 1.00 0.00 C ATOM 239 C ILE A 16 -0.496 0.227 -9.453 1.00 0.00 C ATOM 240 O ILE A 16 -1.374 0.962 -9.847 1.00 0.00 O ATOM 241 CB ILE A 16 -0.868 -1.773 -7.990 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.789 -2.998 -7.975 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.493 -0.666 -7.148 1.00 0.00 C ATOM 244 CD1 ILE A 16 -1.036 -4.206 -7.416 1.00 0.00 C ATOM 0 H ILE A 16 1.022 -2.533 -9.412 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.594 -1.547 -9.987 1.00 0.00 H new ATOM 0 HB ILE A 16 0.106 -2.041 -7.580 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.670 -2.794 -7.367 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.141 -3.212 -8.984 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.616 -1.014 -6.122 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.844 0.210 -7.159 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.467 -0.401 -7.560 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.695 -5.074 -7.408 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.169 -4.415 -8.042 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.707 -3.991 -6.399 1.00 0.00 H new ATOM 256 N ALA A 17 0.664 0.693 -9.065 1.00 0.00 N ATOM 257 CA ALA A 17 0.918 2.163 -9.105 1.00 0.00 C ATOM 258 C ALA A 17 0.580 2.681 -10.499 1.00 0.00 C ATOM 259 O ALA A 17 -0.067 3.691 -10.653 1.00 0.00 O ATOM 260 CB ALA A 17 2.388 2.448 -8.857 1.00 0.00 C ATOM 0 H ALA A 17 1.439 0.124 -8.725 1.00 0.00 H new ATOM 0 HA ALA A 17 0.309 2.646 -8.341 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.560 3.524 -8.889 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.673 2.064 -7.878 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.988 1.962 -9.626 1.00 0.00 H new ATOM 266 N LYS A 18 1.032 1.990 -11.518 1.00 0.00 N ATOM 267 CA LYS A 18 0.748 2.436 -12.914 1.00 0.00 C ATOM 268 C LYS A 18 -0.754 2.689 -13.079 1.00 0.00 C ATOM 269 O LYS A 18 -1.164 3.619 -13.747 1.00 0.00 O ATOM 270 CB LYS A 18 1.192 1.352 -13.898 1.00 0.00 C ATOM 271 CG LYS A 18 1.102 1.893 -15.325 1.00 0.00 C ATOM 272 CD LYS A 18 1.407 0.771 -16.319 1.00 0.00 C ATOM 273 CE LYS A 18 1.587 1.364 -17.718 1.00 0.00 C ATOM 274 NZ LYS A 18 0.339 2.070 -18.124 1.00 0.00 N ATOM 0 H LYS A 18 1.585 1.137 -11.441 1.00 0.00 H new ATOM 0 HA LYS A 18 1.295 3.357 -13.116 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.214 1.043 -13.678 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.562 0.469 -13.792 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.106 2.296 -15.510 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.807 2.713 -15.459 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.310 0.240 -16.018 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.596 0.043 -16.322 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.428 2.057 -17.725 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.819 0.574 -18.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.359 2.250 -19.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.485 1.479 -17.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.270 2.974 -17.615 1.00 0.00 H new ATOM 288 N ARG A 19 -1.574 1.879 -12.462 1.00 0.00 N ATOM 289 CA ARG A 19 -3.050 2.071 -12.569 1.00 0.00 C ATOM 290 C ARG A 19 -3.420 3.486 -12.110 1.00 0.00 C ATOM 291 O ARG A 19 -4.368 4.076 -12.591 1.00 0.00 O ATOM 292 CB ARG A 19 -3.753 1.050 -11.673 1.00 0.00 C ATOM 293 CG ARG A 19 -5.137 0.733 -12.239 1.00 0.00 C ATOM 294 CD ARG A 19 -5.442 -0.751 -12.033 1.00 0.00 C ATOM 295 NE ARG A 19 -6.889 -0.925 -11.729 1.00 0.00 N ATOM 296 CZ ARG A 19 -7.732 -1.168 -12.693 1.00 0.00 C ATOM 297 NH1 ARG A 19 -8.514 -0.219 -13.131 1.00 0.00 N ATOM 298 NH2 ARG A 19 -7.795 -2.360 -13.220 1.00 0.00 N ATOM 0 H ARG A 19 -1.283 1.089 -11.886 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.362 1.934 -13.604 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.159 0.139 -11.608 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.845 1.443 -10.660 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.893 1.343 -11.744 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.173 0.979 -13.300 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.177 -1.315 -12.928 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.838 -1.147 -11.217 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.220 -0.854 -10.767 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.465 0.713 -12.719 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.174 -0.409 -13.885 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.184 -3.102 -12.878 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.455 -2.550 -13.974 1.00 0.00 H new ATOM 312 N HIS A 20 -2.674 4.040 -11.192 1.00 0.00 N ATOM 313 CA HIS A 20 -2.976 5.417 -10.712 1.00 0.00 C ATOM 314 C HIS A 20 -1.798 6.350 -11.019 1.00 0.00 C ATOM 315 O HIS A 20 -1.721 7.438 -10.483 1.00 0.00 O ATOM 316 CB HIS A 20 -3.198 5.406 -9.193 1.00 0.00 C ATOM 317 CG HIS A 20 -3.302 3.995 -8.683 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.520 3.369 -8.474 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.349 3.080 -8.309 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.262 2.137 -7.995 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.960 1.914 -7.879 1.00 0.00 N ATOM 0 H HIS A 20 -1.867 3.596 -10.754 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.874 5.769 -11.220 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.374 5.918 -8.696 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.108 5.954 -8.949 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.442 3.768 -8.650 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.282 3.245 -8.345 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.024 1.417 -7.736 1.00 0.00 H new ATOM 329 N GLY A 21 -0.873 5.938 -11.857 1.00 0.00 N ATOM 330 CA GLY A 21 0.300 6.815 -12.154 1.00 0.00 C ATOM 331 C GLY A 21 0.888 7.282 -10.823 1.00 0.00 C ATOM 332 O GLY A 21 1.022 8.462 -10.567 1.00 0.00 O ATOM 0 H GLY A 21 -0.882 5.041 -12.342 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.047 6.270 -12.731 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.006 7.670 -12.757 1.00 0.00 H new ATOM 336 N VAL A 22 1.194 6.356 -9.956 1.00 0.00 N ATOM 337 CA VAL A 22 1.723 6.730 -8.615 1.00 0.00 C ATOM 338 C VAL A 22 3.120 6.141 -8.383 1.00 0.00 C ATOM 339 O VAL A 22 3.624 5.370 -9.174 1.00 0.00 O ATOM 340 CB VAL A 22 0.769 6.207 -7.548 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.259 7.283 -7.211 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.042 4.968 -8.051 1.00 0.00 C ATOM 0 H VAL A 22 1.100 5.354 -10.120 1.00 0.00 H new ATOM 0 HA VAL A 22 1.801 7.816 -8.561 1.00 0.00 H new ATOM 0 HB VAL A 22 1.345 5.950 -6.659 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.941 6.908 -6.448 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.252 8.170 -6.837 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.823 7.540 -8.107 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.636 4.605 -7.278 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.528 5.219 -8.946 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.769 4.191 -8.290 1.00 0.00 H new ATOM 352 N ASN A 23 3.750 6.518 -7.293 1.00 0.00 N ATOM 353 CA ASN A 23 5.118 6.003 -6.991 1.00 0.00 C ATOM 354 C ASN A 23 5.050 4.958 -5.872 1.00 0.00 C ATOM 355 O ASN A 23 5.060 5.271 -4.690 1.00 0.00 O ATOM 356 CB ASN A 23 6.005 7.166 -6.542 1.00 0.00 C ATOM 357 CG ASN A 23 6.911 7.604 -7.694 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.075 6.889 -8.662 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.510 8.762 -7.630 1.00 0.00 N ATOM 0 H ASN A 23 3.370 7.163 -6.600 1.00 0.00 H new ATOM 0 HA ASN A 23 5.534 5.541 -7.887 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.386 8.002 -6.216 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.610 6.865 -5.687 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.115 9.066 -8.393 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.373 9.363 -6.817 1.00 0.00 H new ATOM 366 N ILE A 24 4.994 3.711 -6.230 1.00 0.00 N ATOM 367 CA ILE A 24 4.933 2.652 -5.189 1.00 0.00 C ATOM 368 C ILE A 24 6.079 2.843 -4.195 1.00 0.00 C ATOM 369 O ILE A 24 5.984 2.445 -3.053 1.00 0.00 O ATOM 370 CB ILE A 24 5.011 1.285 -5.851 1.00 0.00 C ATOM 371 CG1 ILE A 24 3.877 1.174 -6.846 1.00 0.00 C ATOM 372 CG2 ILE A 24 4.832 0.190 -4.815 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.532 1.283 -6.105 1.00 0.00 C ATOM 0 H ILE A 24 4.988 3.378 -7.194 1.00 0.00 H new ATOM 0 HA ILE A 24 3.991 2.721 -4.645 1.00 0.00 H new ATOM 0 HB ILE A 24 5.981 1.175 -6.336 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.957 1.962 -7.594 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.936 0.224 -7.377 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.890 -0.784 -5.301 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.618 0.268 -4.064 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.859 0.299 -4.335 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.714 1.203 -6.821 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.453 0.479 -5.373 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.475 2.244 -5.595 1.00 0.00 H new ATOM 385 N LYS A 25 7.146 3.488 -4.595 1.00 0.00 N ATOM 386 CA LYS A 25 8.245 3.733 -3.628 1.00 0.00 C ATOM 387 C LYS A 25 7.686 4.627 -2.523 1.00 0.00 C ATOM 388 O LYS A 25 7.944 4.420 -1.355 1.00 0.00 O ATOM 389 CB LYS A 25 9.419 4.427 -4.313 1.00 0.00 C ATOM 390 CG LYS A 25 8.958 5.750 -4.932 1.00 0.00 C ATOM 391 CD LYS A 25 10.050 6.291 -5.858 1.00 0.00 C ATOM 392 CE LYS A 25 10.791 7.431 -5.159 1.00 0.00 C ATOM 393 NZ LYS A 25 12.198 7.018 -4.892 1.00 0.00 N ATOM 0 H LYS A 25 7.298 3.849 -5.537 1.00 0.00 H new ATOM 0 HA LYS A 25 8.609 2.789 -3.222 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.214 4.612 -3.591 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.834 3.780 -5.086 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.035 5.599 -5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.741 6.474 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.748 5.495 -6.119 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.609 6.646 -6.789 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.775 8.325 -5.782 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.291 7.685 -4.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.703 7.793 -4.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.203 6.176 -4.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.671 6.797 -5.791 1.00 0.00 H new ATOM 407 N ASP A 26 6.874 5.597 -2.881 1.00 0.00 N ATOM 408 CA ASP A 26 6.256 6.456 -1.840 1.00 0.00 C ATOM 409 C ASP A 26 5.398 5.545 -0.992 1.00 0.00 C ATOM 410 O ASP A 26 5.364 5.642 0.219 1.00 0.00 O ATOM 411 CB ASP A 26 5.372 7.537 -2.463 1.00 0.00 C ATOM 412 CG ASP A 26 6.177 8.377 -3.457 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.393 8.294 -3.431 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.559 9.100 -4.221 1.00 0.00 O ATOM 0 H ASP A 26 6.620 5.823 -3.843 1.00 0.00 H new ATOM 0 HA ASP A 26 7.029 6.959 -1.259 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.525 7.075 -2.970 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.965 8.178 -1.681 1.00 0.00 H new ATOM 419 N VAL A 27 4.728 4.627 -1.628 1.00 0.00 N ATOM 420 CA VAL A 27 3.900 3.662 -0.851 1.00 0.00 C ATOM 421 C VAL A 27 4.808 2.955 0.154 1.00 0.00 C ATOM 422 O VAL A 27 4.479 2.817 1.317 1.00 0.00 O ATOM 423 CB VAL A 27 3.282 2.627 -1.779 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.335 1.742 -0.974 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.514 3.350 -2.877 1.00 0.00 C ATOM 0 H VAL A 27 4.716 4.502 -2.640 1.00 0.00 H new ATOM 0 HA VAL A 27 3.099 4.196 -0.341 1.00 0.00 H new ATOM 0 HB VAL A 27 4.057 2.007 -2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.887 0.997 -1.631 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.891 1.240 -0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.550 2.356 -0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.066 2.619 -3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.730 3.961 -2.430 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.196 3.989 -3.438 1.00 0.00 H new ATOM 435 N MET A 28 5.970 2.536 -0.278 1.00 0.00 N ATOM 436 CA MET A 28 6.910 1.874 0.663 1.00 0.00 C ATOM 437 C MET A 28 7.498 2.942 1.587 1.00 0.00 C ATOM 438 O MET A 28 8.089 2.645 2.605 1.00 0.00 O ATOM 439 CB MET A 28 8.034 1.197 -0.123 1.00 0.00 C ATOM 440 CG MET A 28 7.432 0.266 -1.178 1.00 0.00 C ATOM 441 SD MET A 28 8.111 -1.399 -0.971 1.00 0.00 S ATOM 442 CE MET A 28 9.836 -0.988 -1.332 1.00 0.00 C ATOM 0 H MET A 28 6.303 2.625 -1.238 1.00 0.00 H new ATOM 0 HA MET A 28 6.386 1.119 1.248 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.661 1.949 -0.602 1.00 0.00 H new ATOM 0 HB3 MET A 28 8.675 0.631 0.553 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.347 0.242 -1.081 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.655 0.639 -2.178 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.335 -1.857 -1.761 1.00 0.00 H new ATOM 0 HE2 MET A 28 9.872 -0.161 -2.041 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.341 -0.698 -0.411 1.00 0.00 H new ATOM 452 N ARG A 29 7.333 4.192 1.238 1.00 0.00 N ATOM 453 CA ARG A 29 7.870 5.286 2.092 1.00 0.00 C ATOM 454 C ARG A 29 6.984 5.442 3.331 1.00 0.00 C ATOM 455 O ARG A 29 7.473 5.601 4.431 1.00 0.00 O ATOM 456 CB ARG A 29 7.879 6.597 1.301 1.00 0.00 C ATOM 457 CG ARG A 29 8.631 7.668 2.092 1.00 0.00 C ATOM 458 CD ARG A 29 7.937 9.018 1.904 1.00 0.00 C ATOM 459 NE ARG A 29 8.959 10.101 1.870 1.00 0.00 N ATOM 460 CZ ARG A 29 8.623 11.304 1.492 1.00 0.00 C ATOM 461 NH1 ARG A 29 9.059 11.776 0.357 1.00 0.00 N ATOM 462 NH2 ARG A 29 7.848 12.033 2.249 1.00 0.00 N ATOM 0 H ARG A 29 6.848 4.500 0.395 1.00 0.00 H new ATOM 0 HA ARG A 29 8.887 5.043 2.399 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.354 6.445 0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.857 6.924 1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.657 7.404 3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.665 7.728 1.753 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.361 9.017 0.978 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.233 9.193 2.717 1.00 0.00 H new ATOM 0 HE ARG A 29 9.922 9.902 2.142 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.662 11.205 -0.235 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.797 12.716 0.061 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.506 11.662 3.135 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.585 12.973 1.954 1.00 0.00 H new ATOM 476 N TRP A 30 5.684 5.394 3.173 1.00 0.00 N ATOM 477 CA TRP A 30 4.801 5.537 4.371 1.00 0.00 C ATOM 478 C TRP A 30 4.654 4.181 5.057 1.00 0.00 C ATOM 479 O TRP A 30 4.575 4.096 6.266 1.00 0.00 O ATOM 480 CB TRP A 30 3.415 6.038 3.965 1.00 0.00 C ATOM 481 CG TRP A 30 3.549 7.184 3.022 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.029 8.407 3.338 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.200 7.229 1.617 1.00 0.00 C ATOM 484 NE1 TRP A 30 4.002 9.201 2.205 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.498 8.517 1.117 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.661 6.281 0.738 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.267 8.852 -0.216 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.427 6.610 -0.601 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.729 7.893 -1.080 1.00 0.00 C ATOM 0 H TRP A 30 5.203 5.264 2.283 1.00 0.00 H new ATOM 0 HA TRP A 30 5.255 6.259 5.050 1.00 0.00 H new ATOM 0 HB2 TRP A 30 2.850 5.233 3.495 1.00 0.00 H new ATOM 0 HB3 TRP A 30 2.856 6.346 4.849 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.376 8.714 4.313 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.316 10.171 2.177 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.425 5.290 1.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.501 9.842 -0.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.011 5.871 -1.270 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.546 8.140 -2.115 1.00 0.00 H new ATOM 575 N LEU A 37 0.955 -7.337 1.451 1.00 0.00 N ATOM 576 CA LEU A 37 0.600 -7.371 0.005 1.00 0.00 C ATOM 577 C LEU A 37 0.270 -8.814 -0.381 1.00 0.00 C ATOM 578 O LEU A 37 1.040 -9.491 -1.032 1.00 0.00 O ATOM 579 CB LEU A 37 1.773 -6.868 -0.840 1.00 0.00 C ATOM 580 CG LEU A 37 1.858 -5.337 -0.773 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.276 -4.822 0.544 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.321 -4.903 -0.871 1.00 0.00 C ATOM 0 HA LEU A 37 -0.260 -6.726 -0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.704 -7.307 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.648 -7.187 -1.875 1.00 0.00 H new ATOM 0 HG LEU A 37 1.285 -4.922 -1.602 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.346 -3.735 0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.231 -5.121 0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.836 -5.243 1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.382 -3.816 -0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.885 -5.335 -0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.741 -5.249 -1.816 1.00 0.00 H new ATOM 594 N GLN A 38 -0.878 -9.276 0.019 1.00 0.00 N ATOM 595 CA GLN A 38 -1.301 -10.658 -0.300 1.00 0.00 C ATOM 596 C GLN A 38 -2.418 -10.557 -1.321 1.00 0.00 C ATOM 597 O GLN A 38 -2.976 -9.491 -1.508 1.00 0.00 O ATOM 598 CB GLN A 38 -1.814 -11.346 0.969 1.00 0.00 C ATOM 599 CG GLN A 38 -0.998 -10.874 2.176 1.00 0.00 C ATOM 600 CD GLN A 38 -0.481 -12.089 2.947 1.00 0.00 C ATOM 601 OE1 GLN A 38 -1.253 -12.851 3.494 1.00 0.00 O ATOM 602 NE2 GLN A 38 0.805 -12.304 3.012 1.00 0.00 N ATOM 0 H GLN A 38 -1.553 -8.740 0.565 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.469 -11.242 -0.693 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.869 -11.116 1.118 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.735 -12.428 0.865 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.162 -10.257 1.845 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.615 -10.253 2.826 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.453 -11.664 2.553 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.162 -13.112 3.522 1.00 0.00 H new ATOM 611 N PRO A 39 -2.719 -11.649 -1.958 1.00 0.00 N ATOM 612 CA PRO A 39 -3.772 -11.672 -2.971 1.00 0.00 C ATOM 613 C PRO A 39 -5.130 -11.481 -2.301 1.00 0.00 C ATOM 614 O PRO A 39 -5.810 -12.422 -1.945 1.00 0.00 O ATOM 615 CB PRO A 39 -3.620 -13.046 -3.631 1.00 0.00 C ATOM 616 CG PRO A 39 -2.853 -13.926 -2.619 1.00 0.00 C ATOM 617 CD PRO A 39 -2.072 -12.954 -1.713 1.00 0.00 C ATOM 0 HA PRO A 39 -3.698 -10.875 -3.711 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.594 -13.477 -3.862 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -3.075 -12.968 -4.571 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.541 -14.537 -2.034 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.176 -14.610 -3.132 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.139 -13.243 -0.664 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.013 -12.930 -1.970 1.00 0.00 H new ATOM 625 N GLY A 40 -5.508 -10.246 -2.121 1.00 0.00 N ATOM 626 CA GLY A 40 -6.802 -9.929 -1.466 1.00 0.00 C ATOM 627 C GLY A 40 -6.575 -8.937 -0.314 1.00 0.00 C ATOM 628 O GLY A 40 -7.446 -8.735 0.508 1.00 0.00 O ATOM 0 H GLY A 40 -4.964 -9.432 -2.406 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.493 -9.503 -2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.261 -10.842 -1.086 1.00 0.00 H new ATOM 632 N ASP A 41 -5.419 -8.310 -0.234 1.00 0.00 N ATOM 633 CA ASP A 41 -5.187 -7.343 0.881 1.00 0.00 C ATOM 634 C ASP A 41 -5.176 -5.919 0.328 1.00 0.00 C ATOM 635 O ASP A 41 -4.761 -5.688 -0.786 1.00 0.00 O ATOM 636 CB ASP A 41 -3.844 -7.642 1.536 1.00 0.00 C ATOM 637 CG ASP A 41 -4.059 -7.978 3.012 1.00 0.00 C ATOM 638 OD1 ASP A 41 -4.414 -9.111 3.295 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.862 -7.098 3.834 1.00 0.00 O ATOM 0 H ASP A 41 -4.641 -8.427 -0.884 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.984 -7.439 1.618 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.358 -8.476 1.029 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.182 -6.782 1.441 1.00 0.00 H new ATOM 644 N LYS A 42 -5.628 -4.960 1.094 1.00 0.00 N ATOM 645 CA LYS A 42 -5.645 -3.556 0.595 1.00 0.00 C ATOM 646 C LYS A 42 -4.267 -2.919 0.792 1.00 0.00 C ATOM 647 O LYS A 42 -3.455 -3.395 1.560 1.00 0.00 O ATOM 648 CB LYS A 42 -6.712 -2.761 1.355 1.00 0.00 C ATOM 649 CG LYS A 42 -6.063 -1.958 2.483 1.00 0.00 C ATOM 650 CD LYS A 42 -7.066 -1.789 3.626 1.00 0.00 C ATOM 651 CE LYS A 42 -7.223 -3.117 4.370 1.00 0.00 C ATOM 652 NZ LYS A 42 -5.928 -3.488 5.007 1.00 0.00 N ATOM 0 H LYS A 42 -5.985 -5.089 2.041 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.884 -3.548 -0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.232 -2.089 0.672 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.460 -3.440 1.765 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.169 -2.469 2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -5.746 -0.982 2.115 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.724 -1.014 4.312 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.029 -1.464 3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.002 -3.031 5.128 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.537 -3.899 3.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.093 -3.760 5.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.505 -4.288 4.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.280 -2.675 4.975 1.00 0.00 H new ATOM 666 N LEU A 43 -3.989 -1.868 0.071 1.00 0.00 N ATOM 667 CA LEU A 43 -2.655 -1.217 0.173 1.00 0.00 C ATOM 668 C LEU A 43 -2.794 0.305 0.085 1.00 0.00 C ATOM 669 O LEU A 43 -3.526 0.824 -0.733 1.00 0.00 O ATOM 670 CB LEU A 43 -1.798 -1.701 -0.987 1.00 0.00 C ATOM 671 CG LEU A 43 -0.648 -2.567 -0.471 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.381 -2.721 -1.578 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.020 -1.917 0.746 1.00 0.00 C ATOM 0 H LEU A 43 -4.633 -1.431 -0.588 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.199 -1.474 1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.409 -2.273 -1.685 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.401 -0.847 -1.536 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.043 -3.539 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.207 -3.337 -1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.082 -3.198 -2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.757 -1.739 -1.864 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.835 -2.551 1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.415 -0.940 0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.714 -1.797 1.543 1.00 0.00 H new ATOM 685 N THR A 44 -2.093 1.019 0.922 1.00 0.00 N ATOM 686 CA THR A 44 -2.176 2.501 0.894 1.00 0.00 C ATOM 687 C THR A 44 -1.464 3.049 -0.341 1.00 0.00 C ATOM 688 O THR A 44 -0.295 2.802 -0.555 1.00 0.00 O ATOM 689 CB THR A 44 -1.497 3.079 2.141 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.466 3.256 3.164 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.852 4.434 1.802 1.00 0.00 C ATOM 0 H THR A 44 -1.464 0.635 1.627 1.00 0.00 H new ATOM 0 HA THR A 44 -3.228 2.787 0.868 1.00 0.00 H new ATOM 0 HB THR A 44 -0.724 2.391 2.484 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.034 3.624 3.963 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.371 4.841 2.692 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.108 4.297 1.018 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.620 5.126 1.456 1.00 0.00 H new ATOM 699 N LEU A 45 -2.146 3.827 -1.129 1.00 0.00 N ATOM 700 CA LEU A 45 -1.497 4.435 -2.317 1.00 0.00 C ATOM 701 C LEU A 45 -1.518 5.947 -2.129 1.00 0.00 C ATOM 702 O LEU A 45 -2.001 6.675 -2.975 1.00 0.00 O ATOM 703 CB LEU A 45 -2.247 4.080 -3.605 1.00 0.00 C ATOM 704 CG LEU A 45 -1.737 2.767 -4.189 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.811 2.204 -5.109 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.470 3.019 -5.009 1.00 0.00 C ATOM 0 H LEU A 45 -3.129 4.068 -1.000 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.479 4.055 -2.407 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.314 4.000 -3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.122 4.880 -4.335 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.511 2.069 -3.383 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.466 1.263 -5.538 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.724 2.030 -4.539 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.014 2.915 -5.910 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.111 2.077 -5.423 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.694 3.711 -5.821 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.299 3.450 -4.368 1.00 0.00 H new ATOM 718 N PHE A 46 -0.984 6.431 -1.029 1.00 0.00 N ATOM 719 CA PHE A 46 -0.950 7.906 -0.803 1.00 0.00 C ATOM 720 C PHE A 46 -0.293 8.547 -2.020 1.00 0.00 C ATOM 721 O PHE A 46 -0.490 9.709 -2.315 1.00 0.00 O ATOM 722 CB PHE A 46 -0.117 8.222 0.444 1.00 0.00 C ATOM 723 CG PHE A 46 -1.012 8.376 1.648 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.224 9.068 1.542 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.623 7.827 2.876 1.00 0.00 C ATOM 726 CE1 PHE A 46 -3.048 9.211 2.665 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.447 7.969 3.998 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.660 8.661 3.892 1.00 0.00 C ATOM 0 H PHE A 46 -0.573 5.868 -0.284 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.960 8.290 -0.659 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.605 7.424 0.619 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.452 9.138 0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.523 9.491 0.595 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.313 7.294 2.957 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.983 9.746 2.584 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.148 7.545 4.945 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.296 8.770 4.758 1.00 0.00 H new ATOM 738 N VAL A 47 0.485 7.762 -2.716 1.00 0.00 N ATOM 739 CA VAL A 47 1.189 8.215 -3.934 1.00 0.00 C ATOM 740 C VAL A 47 0.283 9.127 -4.765 1.00 0.00 C ATOM 741 O VAL A 47 -0.912 8.919 -4.858 1.00 0.00 O ATOM 742 CB VAL A 47 1.554 6.969 -4.746 1.00 0.00 C ATOM 743 CG1 VAL A 47 2.806 6.319 -4.179 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.425 5.935 -4.677 1.00 0.00 C ATOM 0 H VAL A 47 0.663 6.787 -2.473 1.00 0.00 H new ATOM 0 HA VAL A 47 2.082 8.779 -3.666 1.00 0.00 H new ATOM 0 HB VAL A 47 1.719 7.283 -5.777 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.054 5.434 -4.766 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.634 7.026 -4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.628 6.029 -3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.701 5.056 -5.259 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.260 5.646 -3.639 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.489 6.367 -5.083 1.00 0.00 H new