USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 488 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 Set 1.1: A 46 THR OG1 : rot -72:sc= -0.87! USER MOD Set 1.2: A 51 THR OG1 : rot -88:sc= 0.805 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 37 MET CE :methyl -151:sc= -1.9 (180deg=-4.94!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.02 USER MOD Single : A 20 THR OG1 : rot -97:sc= 0.323 USER MOD Single : A 25 TYR OH : rot 150:sc= 0.169 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -90:sc= 0.039 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 95:sc= 1.27 USER MOD Single : A 48 LYS NZ :NH3+ 150:sc= -0.34 (180deg=-1.21) USER MOD Single : A 56 SER OG : rot -116:sc= 1.69 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -1.83 K(o=-1.8,f=-5.9!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 59:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.476 -2.366 -15.834 1.00 0.00 N ATOM 2 CA GLY A 1 -16.230 -2.792 -14.469 1.00 0.00 C ATOM 3 C GLY A 1 -17.275 -2.272 -13.502 1.00 0.00 C ATOM 4 O GLY A 1 -17.518 -1.068 -13.428 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.735 -2.747 -16.456 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.404 -2.718 -16.146 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.466 -1.327 -15.881 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.213 -3.881 -14.429 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.245 -2.446 -14.156 1.00 0.00 H new ATOM 8 N SER A 2 -17.896 -3.183 -12.759 1.00 0.00 N ATOM 9 CA SER A 2 -18.925 -2.810 -11.795 1.00 0.00 C ATOM 10 C SER A 2 -18.421 -2.989 -10.366 1.00 0.00 C ATOM 11 O SER A 2 -17.762 -3.979 -10.048 1.00 0.00 O ATOM 12 CB SER A 2 -20.185 -3.650 -12.013 1.00 0.00 C ATOM 13 OG SER A 2 -20.038 -4.945 -11.455 1.00 0.00 O ATOM 0 H SER A 2 -17.705 -4.184 -12.806 1.00 0.00 H new ATOM 0 HA SER A 2 -19.167 -1.758 -11.947 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.042 -3.151 -11.560 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.391 -3.732 -13.080 1.00 0.00 H new ATOM 0 HG SER A 2 -20.857 -5.461 -11.606 1.00 0.00 H new ATOM 19 N SER A 3 -18.737 -2.023 -9.509 1.00 0.00 N ATOM 20 CA SER A 3 -18.314 -2.070 -8.115 1.00 0.00 C ATOM 21 C SER A 3 -18.411 -3.490 -7.565 1.00 0.00 C ATOM 22 O SER A 3 -19.378 -4.204 -7.826 1.00 0.00 O ATOM 23 CB SER A 3 -19.168 -1.125 -7.268 1.00 0.00 C ATOM 24 OG SER A 3 -20.444 -1.684 -7.009 1.00 0.00 O ATOM 0 H SER A 3 -19.284 -1.199 -9.756 1.00 0.00 H new ATOM 0 HA SER A 3 -17.273 -1.750 -8.067 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.661 -0.917 -6.326 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.283 -0.172 -7.785 1.00 0.00 H new ATOM 0 HG SER A 3 -20.970 -1.061 -6.465 1.00 0.00 H new ATOM 30 N GLY A 4 -17.399 -3.894 -6.803 1.00 0.00 N ATOM 31 CA GLY A 4 -17.388 -5.226 -6.228 1.00 0.00 C ATOM 32 C GLY A 4 -16.109 -5.521 -5.471 1.00 0.00 C ATOM 33 O GLY A 4 -16.137 -5.780 -4.268 1.00 0.00 O ATOM 0 H GLY A 4 -16.586 -3.322 -6.574 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.238 -5.334 -5.555 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.514 -5.962 -7.022 1.00 0.00 H new ATOM 37 N SER A 5 -14.983 -5.483 -6.177 1.00 0.00 N ATOM 38 CA SER A 5 -13.687 -5.754 -5.565 1.00 0.00 C ATOM 39 C SER A 5 -13.493 -4.910 -4.309 1.00 0.00 C ATOM 40 O SER A 5 -13.512 -3.680 -4.366 1.00 0.00 O ATOM 41 CB SER A 5 -12.561 -5.475 -6.562 1.00 0.00 C ATOM 42 OG SER A 5 -11.365 -6.130 -6.176 1.00 0.00 O ATOM 0 H SER A 5 -14.942 -5.267 -7.173 1.00 0.00 H new ATOM 0 HA SER A 5 -13.658 -6.806 -5.282 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.859 -5.811 -7.555 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.387 -4.401 -6.627 1.00 0.00 H new ATOM 0 HG SER A 5 -10.661 -5.938 -6.830 1.00 0.00 H new ATOM 48 N SER A 6 -13.305 -5.580 -3.177 1.00 0.00 N ATOM 49 CA SER A 6 -13.110 -4.892 -1.906 1.00 0.00 C ATOM 50 C SER A 6 -11.683 -4.366 -1.786 1.00 0.00 C ATOM 51 O SER A 6 -10.803 -4.745 -2.557 1.00 0.00 O ATOM 52 CB SER A 6 -13.418 -5.834 -0.740 1.00 0.00 C ATOM 53 OG SER A 6 -14.716 -6.389 -0.862 1.00 0.00 O ATOM 0 H SER A 6 -13.284 -6.598 -3.114 1.00 0.00 H new ATOM 0 HA SER A 6 -13.795 -4.045 -1.871 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.678 -6.634 -0.710 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.338 -5.291 0.201 1.00 0.00 H new ATOM 0 HG SER A 6 -14.888 -6.988 -0.106 1.00 0.00 H new ATOM 59 N GLY A 7 -11.462 -3.488 -0.811 1.00 0.00 N ATOM 60 CA GLY A 7 -10.141 -2.923 -0.607 1.00 0.00 C ATOM 61 C GLY A 7 -10.074 -2.034 0.619 1.00 0.00 C ATOM 62 O GLY A 7 -10.937 -1.179 0.823 1.00 0.00 O ATOM 0 H GLY A 7 -12.174 -3.159 -0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.415 -3.730 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.856 -2.346 -1.487 1.00 0.00 H new ATOM 66 N LYS A 8 -9.049 -2.236 1.439 1.00 0.00 N ATOM 67 CA LYS A 8 -8.871 -1.446 2.652 1.00 0.00 C ATOM 68 C LYS A 8 -8.076 -0.177 2.364 1.00 0.00 C ATOM 69 O LYS A 8 -7.301 -0.121 1.409 1.00 0.00 O ATOM 70 CB LYS A 8 -8.160 -2.274 3.724 1.00 0.00 C ATOM 71 CG LYS A 8 -9.101 -3.119 4.565 1.00 0.00 C ATOM 72 CD LYS A 8 -8.449 -3.555 5.866 1.00 0.00 C ATOM 73 CE LYS A 8 -9.338 -4.514 6.642 1.00 0.00 C ATOM 74 NZ LYS A 8 -8.560 -5.323 7.621 1.00 0.00 N ATOM 0 H LYS A 8 -8.328 -2.941 1.286 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.857 -1.160 3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.431 -2.927 3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.604 -1.604 4.379 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.005 -2.550 4.783 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.407 -3.998 3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.494 -4.035 5.652 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.236 -2.679 6.478 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.108 -3.950 7.168 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.849 -5.179 5.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.202 -5.964 8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.841 -5.881 7.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.093 -4.690 8.301 1.00 0.00 H new ATOM 88 N VAL A 9 -8.272 0.841 3.197 1.00 0.00 N ATOM 89 CA VAL A 9 -7.571 2.108 3.032 1.00 0.00 C ATOM 90 C VAL A 9 -6.654 2.387 4.218 1.00 0.00 C ATOM 91 O VAL A 9 -7.117 2.680 5.320 1.00 0.00 O ATOM 92 CB VAL A 9 -8.559 3.280 2.876 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.811 4.602 2.795 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.434 3.077 1.649 1.00 0.00 C ATOM 0 H VAL A 9 -8.910 0.812 3.992 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.973 2.023 2.125 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.204 3.309 3.754 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.525 5.418 2.685 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.231 4.748 3.706 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.140 4.589 1.936 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.126 3.914 1.553 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.806 3.022 0.760 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.998 2.150 1.753 1.00 0.00 H new ATOM 104 N PHE A 10 -5.349 2.293 3.984 1.00 0.00 N ATOM 105 CA PHE A 10 -4.365 2.535 5.033 1.00 0.00 C ATOM 106 C PHE A 10 -3.673 3.879 4.830 1.00 0.00 C ATOM 107 O PHE A 10 -3.497 4.335 3.700 1.00 0.00 O ATOM 108 CB PHE A 10 -3.326 1.412 5.055 1.00 0.00 C ATOM 109 CG PHE A 10 -3.817 0.153 5.712 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.735 -0.665 5.073 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.360 -0.212 6.968 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.189 -1.822 5.676 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.811 -1.369 7.576 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.725 -2.176 6.928 1.00 0.00 C ATOM 0 H PHE A 10 -4.949 2.051 3.078 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.888 2.556 5.989 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.026 1.185 4.032 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.436 1.762 5.578 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.100 -0.395 4.093 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.643 0.414 7.478 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.907 -2.450 5.169 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.449 -1.641 8.556 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.076 -3.082 7.399 1.00 0.00 H new ATOM 124 N ARG A 11 -3.282 4.509 5.934 1.00 0.00 N ATOM 125 CA ARG A 11 -2.611 5.802 5.878 1.00 0.00 C ATOM 126 C ARG A 11 -1.157 5.680 6.324 1.00 0.00 C ATOM 127 O ARG A 11 -0.828 4.864 7.185 1.00 0.00 O ATOM 128 CB ARG A 11 -3.341 6.818 6.759 1.00 0.00 C ATOM 129 CG ARG A 11 -2.577 8.117 6.952 1.00 0.00 C ATOM 130 CD ARG A 11 -3.467 9.207 7.530 1.00 0.00 C ATOM 131 NE ARG A 11 -3.678 9.037 8.965 1.00 0.00 N ATOM 132 CZ ARG A 11 -4.020 10.028 9.780 1.00 0.00 C ATOM 133 NH1 ARG A 11 -4.189 11.254 9.304 1.00 0.00 N ATOM 134 NH2 ARG A 11 -4.195 9.795 11.075 1.00 0.00 N ATOM 0 H ARG A 11 -3.418 4.145 6.877 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.629 6.147 4.844 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.312 7.040 6.315 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.531 6.370 7.734 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.730 7.947 7.617 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.171 8.447 5.996 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.015 10.181 7.343 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.429 9.198 7.018 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.556 8.106 9.363 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.056 11.438 8.310 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.452 12.013 9.932 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.067 8.853 11.446 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.458 10.558 11.699 1.00 0.00 H new ATOM 148 N ALA A 12 -0.291 6.495 5.731 1.00 0.00 N ATOM 149 CA ALA A 12 1.127 6.478 6.067 1.00 0.00 C ATOM 150 C ALA A 12 1.402 7.295 7.325 1.00 0.00 C ATOM 151 O ALA A 12 1.347 8.525 7.304 1.00 0.00 O ATOM 152 CB ALA A 12 1.952 7.006 4.902 1.00 0.00 C ATOM 0 H ALA A 12 -0.547 7.175 5.015 1.00 0.00 H new ATOM 0 HA ALA A 12 1.416 5.446 6.264 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.009 6.988 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.787 6.379 4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.652 8.030 4.678 1.00 0.00 H new ATOM 158 N LEU A 13 1.698 6.604 8.420 1.00 0.00 N ATOM 159 CA LEU A 13 1.981 7.265 9.689 1.00 0.00 C ATOM 160 C LEU A 13 3.208 8.165 9.573 1.00 0.00 C ATOM 161 O LEU A 13 3.334 9.156 10.292 1.00 0.00 O ATOM 162 CB LEU A 13 2.199 6.226 10.791 1.00 0.00 C ATOM 163 CG LEU A 13 1.021 5.296 11.079 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.450 4.157 11.990 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.132 6.071 11.698 1.00 0.00 C ATOM 0 H LEU A 13 1.748 5.586 8.455 1.00 0.00 H new ATOM 0 HA LEU A 13 1.122 7.884 9.947 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.061 5.615 10.521 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.455 6.750 11.711 1.00 0.00 H new ATOM 0 HG LEU A 13 0.681 4.870 10.135 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.598 3.505 12.184 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.242 3.584 11.508 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.818 4.563 12.932 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.962 5.392 11.896 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.196 6.526 12.633 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.458 6.851 11.009 1.00 0.00 H new ATOM 177 N TYR A 14 4.108 7.813 8.661 1.00 0.00 N ATOM 178 CA TYR A 14 5.324 8.588 8.450 1.00 0.00 C ATOM 179 C TYR A 14 5.969 8.237 7.113 1.00 0.00 C ATOM 180 O TYR A 14 5.651 7.214 6.505 1.00 0.00 O ATOM 181 CB TYR A 14 6.316 8.340 9.588 1.00 0.00 C ATOM 182 CG TYR A 14 5.654 8.048 10.915 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.253 6.758 11.244 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.428 9.059 11.840 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.646 6.486 12.455 1.00 0.00 C ATOM 186 CE2 TYR A 14 4.824 8.796 13.054 1.00 0.00 C ATOM 187 CZ TYR A 14 4.435 7.508 13.357 1.00 0.00 C ATOM 188 OH TYR A 14 3.831 7.242 14.565 1.00 0.00 O ATOM 0 H TYR A 14 4.018 6.996 8.057 1.00 0.00 H new ATOM 0 HA TYR A 14 5.053 9.644 8.436 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.960 7.502 9.321 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.958 9.214 9.696 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.419 5.955 10.541 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.730 10.069 11.606 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.338 5.479 12.694 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.657 9.594 13.762 1.00 0.00 H new ATOM 0 HH TYR A 14 3.758 8.070 15.084 1.00 0.00 H new ATOM 198 N THR A 15 6.880 9.093 6.659 1.00 0.00 N ATOM 199 CA THR A 15 7.570 8.875 5.394 1.00 0.00 C ATOM 200 C THR A 15 8.417 7.608 5.441 1.00 0.00 C ATOM 201 O THR A 15 9.257 7.443 6.326 1.00 0.00 O ATOM 202 CB THR A 15 8.474 10.069 5.035 1.00 0.00 C ATOM 203 OG1 THR A 15 7.681 11.248 4.859 1.00 0.00 O ATOM 204 CG2 THR A 15 9.262 9.788 3.764 1.00 0.00 C ATOM 0 H THR A 15 7.157 9.944 7.149 1.00 0.00 H new ATOM 0 HA THR A 15 6.801 8.767 4.629 1.00 0.00 H new ATOM 0 HB THR A 15 9.177 10.223 5.853 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.263 12.003 4.632 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.893 10.645 3.530 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.886 8.907 3.910 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.571 9.610 2.940 1.00 0.00 H new ATOM 212 N PHE A 16 8.191 6.715 4.484 1.00 0.00 N ATOM 213 CA PHE A 16 8.933 5.462 4.416 1.00 0.00 C ATOM 214 C PHE A 16 9.788 5.403 3.153 1.00 0.00 C ATOM 215 O PHE A 16 9.462 6.024 2.142 1.00 0.00 O ATOM 216 CB PHE A 16 7.971 4.272 4.450 1.00 0.00 C ATOM 217 CG PHE A 16 8.628 2.961 4.124 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.547 2.397 4.994 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.326 2.293 2.948 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.152 1.190 4.698 1.00 0.00 C ATOM 221 CE2 PHE A 16 8.928 1.086 2.647 1.00 0.00 C ATOM 222 CZ PHE A 16 9.843 0.535 3.522 1.00 0.00 C ATOM 0 H PHE A 16 7.499 6.836 3.744 1.00 0.00 H new ATOM 0 HA PHE A 16 9.592 5.412 5.282 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.521 4.207 5.440 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.161 4.449 3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.793 2.906 5.914 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.612 2.720 2.259 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.865 0.760 5.385 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.683 0.574 1.728 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.316 -0.407 3.287 1.00 0.00 H new ATOM 232 N GLU A 17 10.883 4.653 3.222 1.00 0.00 N ATOM 233 CA GLU A 17 11.786 4.515 2.085 1.00 0.00 C ATOM 234 C GLU A 17 11.971 3.047 1.712 1.00 0.00 C ATOM 235 O GLU A 17 12.491 2.244 2.487 1.00 0.00 O ATOM 236 CB GLU A 17 13.143 5.147 2.402 1.00 0.00 C ATOM 237 CG GLU A 17 13.099 6.662 2.511 1.00 0.00 C ATOM 238 CD GLU A 17 14.366 7.241 3.108 1.00 0.00 C ATOM 239 OE1 GLU A 17 14.538 7.150 4.341 1.00 0.00 O ATOM 240 OE2 GLU A 17 15.188 7.785 2.340 1.00 0.00 O ATOM 0 H GLU A 17 11.166 4.132 4.052 1.00 0.00 H new ATOM 0 HA GLU A 17 11.341 5.035 1.236 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.516 4.735 3.339 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.855 4.868 1.625 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.940 7.089 1.521 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.247 6.954 3.124 1.00 0.00 H new ATOM 247 N PRO A 18 11.534 2.686 0.496 1.00 0.00 N ATOM 248 CA PRO A 18 11.640 1.314 -0.008 1.00 0.00 C ATOM 249 C PRO A 18 13.082 0.913 -0.299 1.00 0.00 C ATOM 250 O PRO A 18 13.758 1.541 -1.114 1.00 0.00 O ATOM 251 CB PRO A 18 10.822 1.347 -1.301 1.00 0.00 C ATOM 252 CG PRO A 18 10.864 2.770 -1.740 1.00 0.00 C ATOM 253 CD PRO A 18 10.903 3.590 -0.480 1.00 0.00 C ATOM 0 HA PRO A 18 11.284 0.584 0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.249 0.687 -2.056 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.798 1.016 -1.130 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.741 2.962 -2.358 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.990 3.019 -2.341 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.481 4.504 -0.613 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.904 3.888 -0.164 1.00 0.00 H new ATOM 261 N ARG A 19 13.546 -0.136 0.371 1.00 0.00 N ATOM 262 CA ARG A 19 14.909 -0.620 0.184 1.00 0.00 C ATOM 263 C ARG A 19 15.042 -1.373 -1.137 1.00 0.00 C ATOM 264 O ARG A 19 16.100 -1.361 -1.767 1.00 0.00 O ATOM 265 CB ARG A 19 15.313 -1.531 1.345 1.00 0.00 C ATOM 266 CG ARG A 19 14.810 -1.053 2.697 1.00 0.00 C ATOM 267 CD ARG A 19 15.189 0.397 2.952 1.00 0.00 C ATOM 268 NE ARG A 19 15.293 0.693 4.379 1.00 0.00 N ATOM 269 CZ ARG A 19 16.326 0.329 5.131 1.00 0.00 C ATOM 270 NH1 ARG A 19 17.337 -0.340 4.595 1.00 0.00 N ATOM 271 NH2 ARG A 19 16.348 0.635 6.422 1.00 0.00 N ATOM 0 H ARG A 19 12.999 -0.667 1.048 1.00 0.00 H new ATOM 0 HA ARG A 19 15.574 0.243 0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.931 -2.534 1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.400 -1.605 1.377 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.726 -1.160 2.742 1.00 0.00 H new ATOM 0 HG3 ARG A 19 15.225 -1.682 3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 19 16.141 0.614 2.467 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.444 1.051 2.499 1.00 0.00 H new ATOM 0 HE ARG A 19 14.531 1.207 4.822 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.323 -0.577 3.603 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.129 -0.618 5.175 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.572 1.150 6.837 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.141 0.355 6.999 1.00 0.00 H new ATOM 285 N THR A 20 13.962 -2.028 -1.550 1.00 0.00 N ATOM 286 CA THR A 20 13.958 -2.787 -2.794 1.00 0.00 C ATOM 287 C THR A 20 13.175 -2.058 -3.881 1.00 0.00 C ATOM 288 O THR A 20 12.230 -1.318 -3.608 1.00 0.00 O ATOM 289 CB THR A 20 13.353 -4.189 -2.595 1.00 0.00 C ATOM 290 OG1 THR A 20 11.926 -4.103 -2.532 1.00 0.00 O ATOM 291 CG2 THR A 20 13.885 -4.832 -1.322 1.00 0.00 C ATOM 0 H THR A 20 13.078 -2.048 -1.041 1.00 0.00 H new ATOM 0 HA THR A 20 14.998 -2.889 -3.105 1.00 0.00 H new ATOM 0 HB THR A 20 13.641 -4.809 -3.444 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.640 -4.087 -1.595 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.444 -5.821 -1.202 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.969 -4.924 -1.386 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.623 -4.212 -0.464 1.00 0.00 H new ATOM 299 N PRO A 21 13.574 -2.272 -5.143 1.00 0.00 N ATOM 300 CA PRO A 21 12.922 -1.645 -6.297 1.00 0.00 C ATOM 301 C PRO A 21 11.522 -2.198 -6.542 1.00 0.00 C ATOM 302 O PRO A 21 10.835 -1.781 -7.475 1.00 0.00 O ATOM 303 CB PRO A 21 13.848 -1.997 -7.463 1.00 0.00 C ATOM 304 CG PRO A 21 14.539 -3.245 -7.034 1.00 0.00 C ATOM 305 CD PRO A 21 14.693 -3.142 -5.542 1.00 0.00 C ATOM 0 HA PRO A 21 12.783 -0.573 -6.154 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.285 -2.153 -8.383 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.561 -1.196 -7.658 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.958 -4.126 -7.306 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.510 -3.341 -7.521 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.633 -4.119 -5.063 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.655 -2.711 -5.266 1.00 0.00 H new ATOM 313 N ASP A 22 11.106 -3.137 -5.700 1.00 0.00 N ATOM 314 CA ASP A 22 9.787 -3.746 -5.825 1.00 0.00 C ATOM 315 C ASP A 22 8.811 -3.139 -4.823 1.00 0.00 C ATOM 316 O ASP A 22 7.596 -3.254 -4.978 1.00 0.00 O ATOM 317 CB ASP A 22 9.878 -5.259 -5.615 1.00 0.00 C ATOM 318 CG ASP A 22 10.448 -5.978 -6.822 1.00 0.00 C ATOM 319 OD1 ASP A 22 11.137 -5.323 -7.632 1.00 0.00 O ATOM 320 OD2 ASP A 22 10.207 -7.195 -6.955 1.00 0.00 O ATOM 0 H ASP A 22 11.663 -3.493 -4.923 1.00 0.00 H new ATOM 0 HA ASP A 22 9.417 -3.548 -6.831 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.501 -5.465 -4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.885 -5.653 -5.396 1.00 0.00 H new ATOM 325 N GLU A 23 9.352 -2.493 -3.794 1.00 0.00 N ATOM 326 CA GLU A 23 8.527 -1.869 -2.766 1.00 0.00 C ATOM 327 C GLU A 23 7.886 -0.586 -3.287 1.00 0.00 C ATOM 328 O GLU A 23 8.188 -0.132 -4.391 1.00 0.00 O ATOM 329 CB GLU A 23 9.367 -1.565 -1.523 1.00 0.00 C ATOM 330 CG GLU A 23 9.532 -2.756 -0.594 1.00 0.00 C ATOM 331 CD GLU A 23 10.762 -2.643 0.286 1.00 0.00 C ATOM 332 OE1 GLU A 23 10.952 -1.576 0.906 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.533 -3.623 0.356 1.00 0.00 O ATOM 0 H GLU A 23 10.356 -2.388 -3.651 1.00 0.00 H new ATOM 0 HA GLU A 23 7.734 -2.567 -2.498 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.352 -1.220 -1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.903 -0.747 -0.972 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.647 -2.847 0.035 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.596 -3.668 -1.187 1.00 0.00 H new ATOM 340 N LEU A 24 7.001 -0.006 -2.484 1.00 0.00 N ATOM 341 CA LEU A 24 6.315 1.225 -2.862 1.00 0.00 C ATOM 342 C LEU A 24 6.698 2.370 -1.930 1.00 0.00 C ATOM 343 O LEU A 24 6.593 2.251 -0.709 1.00 0.00 O ATOM 344 CB LEU A 24 4.800 1.016 -2.838 1.00 0.00 C ATOM 345 CG LEU A 24 3.949 2.244 -3.165 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.071 2.600 -4.638 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.494 1.998 -2.792 1.00 0.00 C ATOM 0 H LEU A 24 6.741 -0.368 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 24 6.623 1.487 -3.874 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.551 0.226 -3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.518 0.656 -1.848 1.00 0.00 H new ATOM 0 HG LEU A 24 4.317 3.085 -2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.459 3.476 -4.853 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.112 2.818 -4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.729 1.761 -5.245 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.903 2.882 -3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.114 1.144 -3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.422 1.792 -1.724 1.00 0.00 H new ATOM 359 N TYR A 25 7.141 3.478 -2.514 1.00 0.00 N ATOM 360 CA TYR A 25 7.539 4.644 -1.735 1.00 0.00 C ATOM 361 C TYR A 25 6.357 5.584 -1.518 1.00 0.00 C ATOM 362 O TYR A 25 5.569 5.831 -2.431 1.00 0.00 O ATOM 363 CB TYR A 25 8.675 5.390 -2.439 1.00 0.00 C ATOM 364 CG TYR A 25 8.709 6.870 -2.133 1.00 0.00 C ATOM 365 CD1 TYR A 25 7.992 7.776 -2.904 1.00 0.00 C ATOM 366 CD2 TYR A 25 9.459 7.362 -1.071 1.00 0.00 C ATOM 367 CE1 TYR A 25 8.021 9.129 -2.628 1.00 0.00 C ATOM 368 CE2 TYR A 25 9.492 8.714 -0.787 1.00 0.00 C ATOM 369 CZ TYR A 25 8.772 9.593 -1.569 1.00 0.00 C ATOM 370 OH TYR A 25 8.803 10.940 -1.290 1.00 0.00 O ATOM 0 H TYR A 25 7.233 3.593 -3.523 1.00 0.00 H new ATOM 0 HA TYR A 25 7.888 4.297 -0.762 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.626 4.945 -2.147 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.576 5.252 -3.516 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.402 7.416 -3.734 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.025 6.676 -0.458 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.458 9.820 -3.238 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.078 9.080 0.043 1.00 0.00 H new ATOM 0 HH TYR A 25 8.937 11.072 -0.328 1.00 0.00 H new ATOM 380 N PHE A 26 6.241 6.106 -0.302 1.00 0.00 N ATOM 381 CA PHE A 26 5.155 7.019 0.038 1.00 0.00 C ATOM 382 C PHE A 26 5.628 8.083 1.024 1.00 0.00 C ATOM 383 O PHE A 26 6.734 8.002 1.557 1.00 0.00 O ATOM 384 CB PHE A 26 3.977 6.245 0.632 1.00 0.00 C ATOM 385 CG PHE A 26 4.386 5.208 1.639 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.889 3.984 1.227 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.269 5.458 2.997 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.267 3.028 2.151 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.646 4.506 3.925 1.00 0.00 C ATOM 390 CZ PHE A 26 5.144 3.289 3.502 1.00 0.00 C ATOM 0 H PHE A 26 6.885 5.913 0.465 1.00 0.00 H new ATOM 0 HA PHE A 26 4.831 7.515 -0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.292 6.949 1.105 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.428 5.759 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.987 3.775 0.172 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.879 6.407 3.334 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.658 2.078 1.817 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.551 4.713 4.981 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.437 2.543 4.226 1.00 0.00 H new ATOM 400 N GLU A 27 4.781 9.080 1.260 1.00 0.00 N ATOM 401 CA GLU A 27 5.113 10.161 2.181 1.00 0.00 C ATOM 402 C GLU A 27 4.085 10.253 3.305 1.00 0.00 C ATOM 403 O GLU A 27 2.973 9.740 3.187 1.00 0.00 O ATOM 404 CB GLU A 27 5.187 11.494 1.433 1.00 0.00 C ATOM 405 CG GLU A 27 6.530 11.746 0.770 1.00 0.00 C ATOM 406 CD GLU A 27 7.539 12.371 1.714 1.00 0.00 C ATOM 407 OE1 GLU A 27 7.119 13.134 2.609 1.00 0.00 O ATOM 408 OE2 GLU A 27 8.747 12.099 1.558 1.00 0.00 O ATOM 0 H GLU A 27 3.861 9.162 0.827 1.00 0.00 H new ATOM 0 HA GLU A 27 6.087 9.944 2.619 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.406 11.518 0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.978 12.305 2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.927 10.804 0.392 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.389 12.400 -0.090 1.00 0.00 H new ATOM 415 N GLU A 28 4.467 10.910 4.396 1.00 0.00 N ATOM 416 CA GLU A 28 3.579 11.068 5.542 1.00 0.00 C ATOM 417 C GLU A 28 2.234 11.647 5.113 1.00 0.00 C ATOM 418 O GLU A 28 2.173 12.698 4.477 1.00 0.00 O ATOM 419 CB GLU A 28 4.224 11.973 6.594 1.00 0.00 C ATOM 420 CG GLU A 28 3.327 12.253 7.788 1.00 0.00 C ATOM 421 CD GLU A 28 3.720 13.517 8.529 1.00 0.00 C ATOM 422 OE1 GLU A 28 4.934 13.736 8.723 1.00 0.00 O ATOM 423 OE2 GLU A 28 2.814 14.285 8.914 1.00 0.00 O ATOM 0 H GLU A 28 5.384 11.341 4.510 1.00 0.00 H new ATOM 0 HA GLU A 28 3.409 10.083 5.976 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.146 11.509 6.944 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.500 12.919 6.128 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.295 12.341 7.450 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.367 11.407 8.474 1.00 0.00 H new ATOM 430 N GLY A 29 1.157 10.951 5.466 1.00 0.00 N ATOM 431 CA GLY A 29 -0.172 11.411 5.109 1.00 0.00 C ATOM 432 C GLY A 29 -0.518 11.116 3.663 1.00 0.00 C ATOM 433 O GLY A 29 -0.890 12.017 2.910 1.00 0.00 O ATOM 0 H GLY A 29 1.182 10.078 5.992 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.905 10.934 5.759 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.241 12.485 5.284 1.00 0.00 H new ATOM 437 N ASP A 30 -0.394 9.852 3.272 1.00 0.00 N ATOM 438 CA ASP A 30 -0.696 9.441 1.906 1.00 0.00 C ATOM 439 C ASP A 30 -1.608 8.218 1.896 1.00 0.00 C ATOM 440 O ASP A 30 -1.275 7.179 2.466 1.00 0.00 O ATOM 441 CB ASP A 30 0.595 9.136 1.145 1.00 0.00 C ATOM 442 CG ASP A 30 1.155 10.357 0.443 1.00 0.00 C ATOM 443 OD1 ASP A 30 0.427 11.366 0.336 1.00 0.00 O ATOM 444 OD2 ASP A 30 2.321 10.304 -0.001 1.00 0.00 O ATOM 0 H ASP A 30 -0.086 9.095 3.882 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.214 10.263 1.412 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.339 8.746 1.839 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.404 8.354 0.410 1.00 0.00 H new ATOM 449 N ILE A 31 -2.759 8.350 1.245 1.00 0.00 N ATOM 450 CA ILE A 31 -3.718 7.255 1.161 1.00 0.00 C ATOM 451 C ILE A 31 -3.118 6.053 0.440 1.00 0.00 C ATOM 452 O ILE A 31 -2.357 6.206 -0.516 1.00 0.00 O ATOM 453 CB ILE A 31 -5.004 7.689 0.432 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.642 8.882 1.145 1.00 0.00 C ATOM 455 CG2 ILE A 31 -5.983 6.527 0.351 1.00 0.00 C ATOM 456 CD1 ILE A 31 -6.257 8.530 2.481 1.00 0.00 C ATOM 0 H ILE A 31 -3.050 9.204 0.768 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.967 6.974 2.184 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.745 7.993 -0.582 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.886 9.653 1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.411 9.310 0.502 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -6.887 6.848 -0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.525 5.703 -0.196 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.239 6.196 1.358 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.690 9.424 2.929 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -7.037 7.782 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.488 8.130 3.141 1.00 0.00 H new ATOM 468 N ILE A 32 -3.468 4.858 0.902 1.00 0.00 N ATOM 469 CA ILE A 32 -2.967 3.629 0.300 1.00 0.00 C ATOM 470 C ILE A 32 -4.046 2.553 0.266 1.00 0.00 C ATOM 471 O ILE A 32 -4.862 2.449 1.182 1.00 0.00 O ATOM 472 CB ILE A 32 -1.742 3.088 1.060 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.726 4.207 1.297 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.104 1.941 0.289 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.335 3.855 2.316 1.00 0.00 C ATOM 0 H ILE A 32 -4.097 4.715 1.692 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.672 3.876 -0.720 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.072 2.711 2.028 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.243 4.454 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.254 5.101 1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.239 1.569 0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.829 1.137 0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.786 2.294 -0.692 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.020 4.695 2.433 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.138 3.637 3.273 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.889 2.979 1.977 1.00 0.00 H new ATOM 487 N TYR A 33 -4.044 1.753 -0.795 1.00 0.00 N ATOM 488 CA TYR A 33 -5.024 0.684 -0.948 1.00 0.00 C ATOM 489 C TYR A 33 -4.404 -0.673 -0.628 1.00 0.00 C ATOM 490 O TYR A 33 -3.564 -1.175 -1.375 1.00 0.00 O ATOM 491 CB TYR A 33 -5.585 0.679 -2.371 1.00 0.00 C ATOM 492 CG TYR A 33 -6.816 1.539 -2.540 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.708 2.892 -2.837 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.089 0.999 -2.403 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.831 3.682 -2.992 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.218 1.781 -2.556 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.083 3.122 -2.850 1.00 0.00 C ATOM 498 OH TYR A 33 -10.204 3.905 -3.005 1.00 0.00 O ATOM 0 H TYR A 33 -3.375 1.825 -1.561 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.837 0.866 -0.245 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.813 1.026 -3.058 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.826 -0.346 -2.654 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.729 3.334 -2.949 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.198 -0.051 -2.173 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.729 4.732 -3.223 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.200 1.345 -2.446 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.006 3.358 -2.874 1.00 0.00 H new ATOM 508 N ILE A 34 -4.826 -1.260 0.486 1.00 0.00 N ATOM 509 CA ILE A 34 -4.315 -2.560 0.905 1.00 0.00 C ATOM 510 C ILE A 34 -5.342 -3.660 0.659 1.00 0.00 C ATOM 511 O ILE A 34 -6.345 -3.758 1.367 1.00 0.00 O ATOM 512 CB ILE A 34 -3.927 -2.559 2.395 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.900 -1.460 2.676 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.380 -3.919 2.801 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.707 -1.495 1.746 1.00 0.00 C ATOM 0 H ILE A 34 -5.520 -0.857 1.115 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.425 -2.757 0.307 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.819 -2.357 2.988 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.387 -0.489 2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.552 -1.554 3.704 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.110 -3.902 3.857 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.140 -4.682 2.633 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.497 -4.149 2.205 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.021 -0.688 2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.195 -2.452 1.847 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.044 -1.370 0.717 1.00 0.00 H new ATOM 527 N THR A 35 -5.085 -4.488 -0.349 1.00 0.00 N ATOM 528 CA THR A 35 -5.986 -5.582 -0.688 1.00 0.00 C ATOM 529 C THR A 35 -5.362 -6.932 -0.355 1.00 0.00 C ATOM 530 O THR A 35 -6.050 -7.854 0.083 1.00 0.00 O ATOM 531 CB THR A 35 -6.363 -5.557 -2.182 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.190 -5.726 -2.985 1.00 0.00 O ATOM 533 CG2 THR A 35 -7.049 -4.249 -2.545 1.00 0.00 C ATOM 0 H THR A 35 -4.260 -4.421 -0.945 1.00 0.00 H new ATOM 0 HA THR A 35 -6.888 -5.445 -0.091 1.00 0.00 H new ATOM 0 HB THR A 35 -7.055 -6.377 -2.374 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.438 -5.711 -3.933 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.306 -4.255 -3.604 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.957 -4.138 -1.952 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.377 -3.416 -2.339 1.00 0.00 H new ATOM 541 N ASP A 36 -4.055 -7.041 -0.565 1.00 0.00 N ATOM 542 CA ASP A 36 -3.337 -8.280 -0.286 1.00 0.00 C ATOM 543 C ASP A 36 -2.594 -8.188 1.044 1.00 0.00 C ATOM 544 O ASP A 36 -1.700 -7.360 1.211 1.00 0.00 O ATOM 545 CB ASP A 36 -2.352 -8.589 -1.414 1.00 0.00 C ATOM 546 CG ASP A 36 -2.097 -10.075 -1.569 1.00 0.00 C ATOM 547 OD1 ASP A 36 -2.884 -10.742 -2.274 1.00 0.00 O ATOM 548 OD2 ASP A 36 -1.111 -10.572 -0.986 1.00 0.00 O ATOM 0 H ASP A 36 -3.471 -6.287 -0.927 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.066 -9.087 -0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.741 -8.190 -2.351 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.408 -8.080 -1.218 1.00 0.00 H new ATOM 553 N MET A 37 -2.972 -9.046 1.987 1.00 0.00 N ATOM 554 CA MET A 37 -2.341 -9.061 3.301 1.00 0.00 C ATOM 555 C MET A 37 -1.796 -10.449 3.626 1.00 0.00 C ATOM 556 O MET A 37 -1.975 -10.952 4.735 1.00 0.00 O ATOM 557 CB MET A 37 -3.341 -8.629 4.376 1.00 0.00 C ATOM 558 CG MET A 37 -3.675 -7.147 4.334 1.00 0.00 C ATOM 559 SD MET A 37 -5.271 -6.774 5.086 1.00 0.00 S ATOM 560 CE MET A 37 -4.982 -5.110 5.684 1.00 0.00 C ATOM 0 H MET A 37 -3.711 -9.739 1.865 1.00 0.00 H new ATOM 0 HA MET A 37 -1.509 -8.357 3.285 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.260 -9.204 4.258 1.00 0.00 H new ATOM 0 HB3 MET A 37 -2.935 -8.874 5.358 1.00 0.00 H new ATOM 0 HG2 MET A 37 -2.895 -6.588 4.850 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.678 -6.808 3.298 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.600 -4.927 6.563 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.931 -4.996 5.949 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.240 -4.393 4.904 1.00 0.00 H new ATOM 570 N SER A 38 -1.130 -11.061 2.652 1.00 0.00 N ATOM 571 CA SER A 38 -0.563 -12.392 2.833 1.00 0.00 C ATOM 572 C SER A 38 0.495 -12.386 3.933 1.00 0.00 C ATOM 573 O SER A 38 0.527 -13.277 4.782 1.00 0.00 O ATOM 574 CB SER A 38 0.051 -12.891 1.523 1.00 0.00 C ATOM 575 OG SER A 38 0.547 -14.211 1.663 1.00 0.00 O ATOM 0 H SER A 38 -0.970 -10.656 1.730 1.00 0.00 H new ATOM 0 HA SER A 38 -1.367 -13.066 3.129 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.699 -12.863 0.732 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.859 -12.226 1.220 1.00 0.00 H new ATOM 0 HG SER A 38 1.483 -14.180 1.953 1.00 0.00 H new ATOM 581 N ASP A 39 1.357 -11.376 3.910 1.00 0.00 N ATOM 582 CA ASP A 39 2.416 -11.253 4.906 1.00 0.00 C ATOM 583 C ASP A 39 2.244 -9.978 5.726 1.00 0.00 C ATOM 584 O ASP A 39 2.318 -8.869 5.195 1.00 0.00 O ATOM 585 CB ASP A 39 3.786 -11.256 4.227 1.00 0.00 C ATOM 586 CG ASP A 39 4.032 -12.520 3.426 1.00 0.00 C ATOM 587 OD1 ASP A 39 3.232 -12.808 2.512 1.00 0.00 O ATOM 588 OD2 ASP A 39 5.025 -13.221 3.713 1.00 0.00 O ATOM 0 H ASP A 39 1.344 -10.631 3.214 1.00 0.00 H new ATOM 0 HA ASP A 39 2.350 -12.108 5.579 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.864 -10.391 3.568 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.564 -11.152 4.984 1.00 0.00 H new ATOM 593 N THR A 40 2.014 -10.143 7.025 1.00 0.00 N ATOM 594 CA THR A 40 1.829 -9.006 7.919 1.00 0.00 C ATOM 595 C THR A 40 3.044 -8.086 7.896 1.00 0.00 C ATOM 596 O THR A 40 2.958 -6.919 8.277 1.00 0.00 O ATOM 597 CB THR A 40 1.575 -9.466 9.367 1.00 0.00 C ATOM 598 OG1 THR A 40 0.438 -10.335 9.412 1.00 0.00 O ATOM 599 CG2 THR A 40 1.344 -8.272 10.281 1.00 0.00 C ATOM 0 H THR A 40 1.951 -11.053 7.482 1.00 0.00 H new ATOM 0 HA THR A 40 0.956 -8.460 7.561 1.00 0.00 H new ATOM 0 HB THR A 40 2.457 -10.004 9.715 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.284 -10.625 10.335 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.167 -8.621 11.298 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.223 -7.627 10.267 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.477 -7.711 9.934 1.00 0.00 H new ATOM 607 N ASN A 41 4.175 -8.618 7.445 1.00 0.00 N ATOM 608 CA ASN A 41 5.408 -7.843 7.372 1.00 0.00 C ATOM 609 C ASN A 41 5.426 -6.964 6.125 1.00 0.00 C ATOM 610 O ASN A 41 5.738 -5.776 6.195 1.00 0.00 O ATOM 611 CB ASN A 41 6.622 -8.775 7.370 1.00 0.00 C ATOM 612 CG ASN A 41 6.653 -9.687 8.581 1.00 0.00 C ATOM 613 OD1 ASN A 41 5.899 -10.657 8.661 1.00 0.00 O ATOM 614 ND2 ASN A 41 7.527 -9.378 9.532 1.00 0.00 N ATOM 0 H ASN A 41 4.263 -9.582 7.125 1.00 0.00 H new ATOM 0 HA ASN A 41 5.454 -7.198 8.250 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.611 -9.380 6.463 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.534 -8.179 7.344 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.593 -9.954 10.371 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.133 -8.564 9.423 1.00 0.00 H new ATOM 621 N TRP A 42 5.088 -7.557 4.986 1.00 0.00 N ATOM 622 CA TRP A 42 5.064 -6.829 3.723 1.00 0.00 C ATOM 623 C TRP A 42 3.679 -6.885 3.088 1.00 0.00 C ATOM 624 O TRP A 42 3.183 -7.961 2.754 1.00 0.00 O ATOM 625 CB TRP A 42 6.104 -7.403 2.759 1.00 0.00 C ATOM 626 CG TRP A 42 7.505 -6.972 3.071 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.539 -7.772 3.467 1.00 0.00 C ATOM 628 CD2 TRP A 42 8.024 -5.639 3.015 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.670 -7.016 3.660 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.381 -5.705 3.389 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.476 -4.397 2.684 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.193 -4.575 3.441 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.284 -3.277 2.736 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.630 -3.372 3.112 1.00 0.00 C ATOM 0 H TRP A 42 4.827 -8.540 4.911 1.00 0.00 H new ATOM 0 HA TRP A 42 5.307 -5.787 3.929 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.052 -8.491 2.786 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.855 -7.097 1.743 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.477 -8.841 3.608 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.578 -7.373 3.957 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.439 -4.314 2.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.231 -4.646 3.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.871 -2.312 2.482 1.00 0.00 H new ATOM 0 HH2 TRP A 42 10.235 -2.478 3.143 1.00 0.00 H new ATOM 645 N TRP A 43 3.061 -5.721 2.924 1.00 0.00 N ATOM 646 CA TRP A 43 1.732 -5.639 2.329 1.00 0.00 C ATOM 647 C TRP A 43 1.813 -5.183 0.876 1.00 0.00 C ATOM 648 O TRP A 43 2.757 -4.498 0.482 1.00 0.00 O ATOM 649 CB TRP A 43 0.850 -4.679 3.129 1.00 0.00 C ATOM 650 CG TRP A 43 0.331 -5.271 4.404 1.00 0.00 C ATOM 651 CD1 TRP A 43 0.347 -6.589 4.761 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.282 -4.567 5.489 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.220 -6.747 6.003 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.613 -5.521 6.471 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.582 -3.223 5.728 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.229 -5.172 7.670 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.194 -2.878 6.918 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.511 -3.849 7.877 1.00 0.00 C ATOM 0 H TRP A 43 3.459 -4.821 3.194 1.00 0.00 H new ATOM 0 HA TRP A 43 1.289 -6.634 2.354 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.421 -3.780 3.360 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.007 -4.371 2.511 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.747 -7.390 4.156 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.330 -7.633 6.496 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.340 -2.467 4.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.475 -5.919 8.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.432 -1.843 7.112 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.987 -3.547 8.798 1.00 0.00 H new ATOM 669 N LYS A 44 0.818 -5.567 0.083 1.00 0.00 N ATOM 670 CA LYS A 44 0.776 -5.196 -1.326 1.00 0.00 C ATOM 671 C LYS A 44 -0.399 -4.265 -1.609 1.00 0.00 C ATOM 672 O LYS A 44 -1.556 -4.680 -1.566 1.00 0.00 O ATOM 673 CB LYS A 44 0.672 -6.447 -2.201 1.00 0.00 C ATOM 674 CG LYS A 44 1.320 -6.292 -3.566 1.00 0.00 C ATOM 675 CD LYS A 44 1.112 -7.527 -4.426 1.00 0.00 C ATOM 676 CE LYS A 44 2.216 -7.677 -5.461 1.00 0.00 C ATOM 677 NZ LYS A 44 1.815 -8.585 -6.572 1.00 0.00 N ATOM 0 H LYS A 44 0.030 -6.135 0.393 1.00 0.00 H new ATOM 0 HA LYS A 44 1.700 -4.669 -1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.138 -7.284 -1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.380 -6.700 -2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.902 -5.421 -4.071 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.387 -6.108 -3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.084 -8.413 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.147 -7.464 -4.928 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.470 -6.697 -5.866 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.114 -8.065 -4.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.594 -8.661 -7.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.597 -9.527 -6.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.973 -8.201 -7.047 1.00 0.00 H new ATOM 691 N GLY A 45 -0.093 -3.005 -1.901 1.00 0.00 N ATOM 692 CA GLY A 45 -1.134 -2.036 -2.189 1.00 0.00 C ATOM 693 C GLY A 45 -0.707 -1.016 -3.225 1.00 0.00 C ATOM 694 O GLY A 45 0.423 -1.051 -3.714 1.00 0.00 O ATOM 0 H GLY A 45 0.858 -2.638 -1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.024 -2.557 -2.542 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.411 -1.521 -1.269 1.00 0.00 H new ATOM 698 N THR A 46 -1.613 -0.104 -3.565 1.00 0.00 N ATOM 699 CA THR A 46 -1.326 0.929 -4.552 1.00 0.00 C ATOM 700 C THR A 46 -1.757 2.302 -4.052 1.00 0.00 C ATOM 701 O THR A 46 -2.895 2.487 -3.621 1.00 0.00 O ATOM 702 CB THR A 46 -2.030 0.637 -5.891 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.266 -0.305 -6.651 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.213 1.916 -6.695 1.00 0.00 C ATOM 0 H THR A 46 -2.553 -0.060 -3.171 1.00 0.00 H new ATOM 0 HA THR A 46 -0.247 0.926 -4.709 1.00 0.00 H new ATOM 0 HB THR A 46 -3.013 0.217 -5.676 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.455 0.129 -6.989 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.712 1.686 -7.636 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.820 2.620 -6.125 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.239 2.360 -6.900 1.00 0.00 H new ATOM 712 N SER A 47 -0.841 3.264 -4.114 1.00 0.00 N ATOM 713 CA SER A 47 -1.127 4.621 -3.664 1.00 0.00 C ATOM 714 C SER A 47 -1.075 5.602 -4.832 1.00 0.00 C ATOM 715 O SER A 47 -2.108 6.041 -5.336 1.00 0.00 O ATOM 716 CB SER A 47 -0.130 5.043 -2.584 1.00 0.00 C ATOM 717 OG SER A 47 -0.313 6.401 -2.223 1.00 0.00 O ATOM 0 H SER A 47 0.105 3.128 -4.471 1.00 0.00 H new ATOM 0 HA SER A 47 -2.133 4.635 -3.245 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.252 4.410 -1.705 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.887 4.894 -2.946 1.00 0.00 H new ATOM 0 HG SER A 47 -0.889 6.454 -1.432 1.00 0.00 H new ATOM 723 N LYS A 48 0.137 5.943 -5.256 1.00 0.00 N ATOM 724 CA LYS A 48 0.328 6.871 -6.364 1.00 0.00 C ATOM 725 C LYS A 48 0.611 6.120 -7.661 1.00 0.00 C ATOM 726 O LYS A 48 1.741 5.703 -7.914 1.00 0.00 O ATOM 727 CB LYS A 48 1.477 7.834 -6.059 1.00 0.00 C ATOM 728 CG LYS A 48 1.035 9.105 -5.354 1.00 0.00 C ATOM 729 CD LYS A 48 0.699 10.205 -6.347 1.00 0.00 C ATOM 730 CE LYS A 48 -0.768 10.166 -6.746 1.00 0.00 C ATOM 731 NZ LYS A 48 -1.668 10.262 -5.563 1.00 0.00 N ATOM 0 H LYS A 48 1.003 5.590 -4.848 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.592 7.442 -6.489 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.214 7.323 -5.440 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.974 8.100 -6.992 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.163 8.894 -4.734 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.826 9.446 -4.686 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.932 11.176 -5.909 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.322 10.098 -7.235 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.980 10.987 -7.431 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.973 9.241 -7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.556 10.727 -5.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.874 9.307 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.203 10.818 -4.817 1.00 0.00 H new ATOM 745 N GLY A 49 -0.422 5.950 -8.480 1.00 0.00 N ATOM 746 CA GLY A 49 -0.263 5.250 -9.741 1.00 0.00 C ATOM 747 C GLY A 49 0.863 4.236 -9.703 1.00 0.00 C ATOM 748 O GLY A 49 1.643 4.128 -10.649 1.00 0.00 O ATOM 0 H GLY A 49 -1.367 6.285 -8.292 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.195 4.744 -9.992 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.070 5.974 -10.533 1.00 0.00 H new ATOM 752 N ARG A 50 0.950 3.492 -8.605 1.00 0.00 N ATOM 753 CA ARG A 50 1.990 2.483 -8.445 1.00 0.00 C ATOM 754 C ARG A 50 1.475 1.292 -7.643 1.00 0.00 C ATOM 755 O ARG A 50 0.483 1.398 -6.920 1.00 0.00 O ATOM 756 CB ARG A 50 3.214 3.087 -7.754 1.00 0.00 C ATOM 757 CG ARG A 50 3.956 4.102 -8.607 1.00 0.00 C ATOM 758 CD ARG A 50 4.797 5.039 -7.753 1.00 0.00 C ATOM 759 NE ARG A 50 5.430 6.086 -8.550 1.00 0.00 N ATOM 760 CZ ARG A 50 6.133 7.084 -8.026 1.00 0.00 C ATOM 761 NH1 ARG A 50 6.294 7.169 -6.713 1.00 0.00 N ATOM 762 NH2 ARG A 50 6.678 8.000 -8.817 1.00 0.00 N ATOM 0 H ARG A 50 0.312 3.569 -7.813 1.00 0.00 H new ATOM 0 HA ARG A 50 2.277 2.133 -9.437 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.898 3.566 -6.827 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.899 2.285 -7.481 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.598 3.582 -9.318 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.240 4.682 -9.189 1.00 0.00 H new ATOM 0 HD2 ARG A 50 4.168 5.496 -6.989 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.564 4.465 -7.233 1.00 0.00 H new ATOM 0 HE ARG A 50 5.327 6.049 -9.564 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.878 6.467 -6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.834 7.937 -6.314 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.557 7.938 -9.828 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.218 8.766 -8.414 1.00 0.00 H new ATOM 776 N THR A 51 2.155 0.157 -7.775 1.00 0.00 N ATOM 777 CA THR A 51 1.765 -1.054 -7.064 1.00 0.00 C ATOM 778 C THR A 51 2.989 -1.834 -6.596 1.00 0.00 C ATOM 779 O THR A 51 3.685 -2.455 -7.398 1.00 0.00 O ATOM 780 CB THR A 51 0.894 -1.968 -7.946 1.00 0.00 C ATOM 781 OG1 THR A 51 0.053 -1.176 -8.792 1.00 0.00 O ATOM 782 CG2 THR A 51 0.038 -2.890 -7.091 1.00 0.00 C ATOM 0 H THR A 51 2.978 0.052 -8.368 1.00 0.00 H new ATOM 0 HA THR A 51 1.184 -0.739 -6.197 1.00 0.00 H new ATOM 0 HB THR A 51 1.555 -2.579 -8.561 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.780 -0.965 -8.321 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.568 -3.526 -7.736 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.682 -3.512 -6.470 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.614 -2.293 -6.453 1.00 0.00 H new ATOM 790 N GLY A 52 3.245 -1.798 -5.292 1.00 0.00 N ATOM 791 CA GLY A 52 4.384 -2.507 -4.740 1.00 0.00 C ATOM 792 C GLY A 52 4.187 -2.878 -3.283 1.00 0.00 C ATOM 793 O GLY A 52 3.097 -2.710 -2.735 1.00 0.00 O ATOM 0 H GLY A 52 2.684 -1.290 -4.608 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.561 -3.412 -5.321 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.275 -1.887 -4.836 1.00 0.00 H new ATOM 797 N LEU A 53 5.242 -3.385 -2.655 1.00 0.00 N ATOM 798 CA LEU A 53 5.179 -3.783 -1.253 1.00 0.00 C ATOM 799 C LEU A 53 5.152 -2.561 -0.341 1.00 0.00 C ATOM 800 O LEU A 53 5.646 -1.493 -0.703 1.00 0.00 O ATOM 801 CB LEU A 53 6.374 -4.671 -0.901 1.00 0.00 C ATOM 802 CG LEU A 53 6.280 -6.131 -1.345 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.547 -6.885 -0.972 1.00 0.00 C ATOM 804 CD2 LEU A 53 5.059 -6.798 -0.730 1.00 0.00 C ATOM 0 H LEU A 53 6.151 -3.530 -3.094 1.00 0.00 H new ATOM 0 HA LEU A 53 4.258 -4.346 -1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.269 -4.234 -1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.511 -4.649 0.180 1.00 0.00 H new ATOM 0 HG LEU A 53 6.174 -6.155 -2.430 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.462 -7.922 -1.296 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.404 -6.421 -1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.685 -6.853 0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.008 -7.837 -1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 53 5.134 -6.763 0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.158 -6.273 -1.049 1.00 0.00 H new ATOM 816 N ILE A 54 4.574 -2.727 0.844 1.00 0.00 N ATOM 817 CA ILE A 54 4.487 -1.638 1.809 1.00 0.00 C ATOM 818 C ILE A 54 4.608 -2.158 3.237 1.00 0.00 C ATOM 819 O ILE A 54 4.010 -3.168 3.610 1.00 0.00 O ATOM 820 CB ILE A 54 3.162 -0.865 1.667 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.867 -0.581 0.193 1.00 0.00 C ATOM 822 CG2 ILE A 54 3.217 0.431 2.462 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.434 -0.175 -0.069 1.00 0.00 C ATOM 0 H ILE A 54 4.159 -3.604 1.159 1.00 0.00 H new ATOM 0 HA ILE A 54 5.317 -0.963 1.599 1.00 0.00 H new ATOM 0 HB ILE A 54 2.355 -1.479 2.067 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.530 0.211 -0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 54 3.097 -1.471 -0.393 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.274 0.966 2.352 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.385 0.205 3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 54 4.032 1.052 2.090 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.297 0.011 -1.134 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.765 -0.975 0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.205 0.733 0.490 1.00 0.00 H new ATOM 835 N PRO A 55 5.400 -1.453 4.059 1.00 0.00 N ATOM 836 CA PRO A 55 5.617 -1.823 5.460 1.00 0.00 C ATOM 837 C PRO A 55 4.374 -1.608 6.316 1.00 0.00 C ATOM 838 O PRO A 55 3.891 -0.485 6.455 1.00 0.00 O ATOM 839 CB PRO A 55 6.741 -0.884 5.905 1.00 0.00 C ATOM 840 CG PRO A 55 6.630 0.295 5.001 1.00 0.00 C ATOM 841 CD PRO A 55 6.144 -0.239 3.682 1.00 0.00 C ATOM 0 HA PRO A 55 5.858 -2.880 5.569 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.625 -0.594 6.949 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.716 -1.363 5.814 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.935 1.032 5.404 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.593 0.793 4.889 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.506 0.480 3.168 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.972 -0.467 3.011 1.00 0.00 H new ATOM 849 N SER A 56 3.860 -2.693 6.888 1.00 0.00 N ATOM 850 CA SER A 56 2.670 -2.623 7.727 1.00 0.00 C ATOM 851 C SER A 56 2.974 -1.913 9.043 1.00 0.00 C ATOM 852 O SER A 56 2.067 -1.573 9.802 1.00 0.00 O ATOM 853 CB SER A 56 2.133 -4.029 8.006 1.00 0.00 C ATOM 854 OG SER A 56 2.309 -4.873 6.882 1.00 0.00 O ATOM 0 H SER A 56 4.249 -3.630 6.785 1.00 0.00 H new ATOM 0 HA SER A 56 1.912 -2.051 7.192 1.00 0.00 H new ATOM 0 HB2 SER A 56 2.647 -4.454 8.868 1.00 0.00 H new ATOM 0 HB3 SER A 56 1.075 -3.974 8.261 1.00 0.00 H new ATOM 0 HG SER A 56 1.433 -5.144 6.536 1.00 0.00 H new ATOM 860 N ASN A 57 4.258 -1.693 9.306 1.00 0.00 N ATOM 861 CA ASN A 57 4.684 -1.023 10.530 1.00 0.00 C ATOM 862 C ASN A 57 4.518 0.488 10.409 1.00 0.00 C ATOM 863 O ASN A 57 4.364 1.188 11.410 1.00 0.00 O ATOM 864 CB ASN A 57 6.142 -1.365 10.842 1.00 0.00 C ATOM 865 CG ASN A 57 6.313 -2.796 11.313 1.00 0.00 C ATOM 866 OD1 ASN A 57 6.780 -3.656 10.566 1.00 0.00 O ATOM 867 ND2 ASN A 57 5.933 -3.058 12.558 1.00 0.00 N ATOM 0 H ASN A 57 5.022 -1.969 8.688 1.00 0.00 H new ATOM 0 HA ASN A 57 4.053 -1.375 11.346 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.749 -1.204 9.951 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.515 -0.686 11.609 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.023 -4.003 12.930 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.551 -2.314 13.142 1.00 0.00 H new ATOM 874 N TYR A 58 4.551 0.985 9.178 1.00 0.00 N ATOM 875 CA TYR A 58 4.407 2.414 8.925 1.00 0.00 C ATOM 876 C TYR A 58 2.940 2.788 8.738 1.00 0.00 C ATOM 877 O TYR A 58 2.466 3.784 9.286 1.00 0.00 O ATOM 878 CB TYR A 58 5.210 2.818 7.688 1.00 0.00 C ATOM 879 CG TYR A 58 6.650 3.170 7.989 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.630 2.187 8.042 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.029 4.487 8.221 1.00 0.00 C ATOM 882 CE1 TYR A 58 8.946 2.505 8.317 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.343 4.814 8.496 1.00 0.00 C ATOM 884 CZ TYR A 58 9.297 3.819 8.543 1.00 0.00 C ATOM 885 OH TYR A 58 10.607 4.139 8.817 1.00 0.00 O ATOM 0 H TYR A 58 4.676 0.419 8.339 1.00 0.00 H new ATOM 0 HA TYR A 58 4.793 2.952 9.791 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.188 2.000 6.968 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.727 3.673 7.215 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.359 1.157 7.865 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.284 5.268 8.186 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.696 1.729 8.355 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.621 5.842 8.673 1.00 0.00 H new ATOM 0 HH TYR A 58 10.686 5.107 8.950 1.00 0.00 H new ATOM 895 N VAL A 59 2.225 1.983 7.959 1.00 0.00 N ATOM 896 CA VAL A 59 0.811 2.227 7.699 1.00 0.00 C ATOM 897 C VAL A 59 -0.069 1.426 8.652 1.00 0.00 C ATOM 898 O VAL A 59 0.349 0.398 9.184 1.00 0.00 O ATOM 899 CB VAL A 59 0.437 1.868 6.249 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.383 2.546 5.269 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.446 0.359 6.054 1.00 0.00 C ATOM 0 H VAL A 59 2.602 1.156 7.497 1.00 0.00 H new ATOM 0 HA VAL A 59 0.639 3.292 7.858 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.572 2.231 6.053 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.103 2.280 4.250 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.321 3.627 5.392 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.404 2.217 5.462 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.179 0.124 5.024 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.441 -0.030 6.269 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.276 -0.099 6.729 1.00 0.00 H new ATOM 911 N ALA A 60 -1.290 1.905 8.864 1.00 0.00 N ATOM 912 CA ALA A 60 -2.231 1.233 9.751 1.00 0.00 C ATOM 913 C ALA A 60 -3.672 1.524 9.346 1.00 0.00 C ATOM 914 O ALA A 60 -3.987 2.622 8.888 1.00 0.00 O ATOM 915 CB ALA A 60 -1.991 1.656 11.193 1.00 0.00 C ATOM 0 H ALA A 60 -1.651 2.756 8.433 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.067 0.159 9.666 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.701 1.146 11.845 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.975 1.391 11.486 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.125 2.734 11.283 1.00 0.00 H new ATOM 921 N GLU A 61 -4.542 0.533 9.517 1.00 0.00 N ATOM 922 CA GLU A 61 -5.949 0.684 9.166 1.00 0.00 C ATOM 923 C GLU A 61 -6.498 2.013 9.678 1.00 0.00 C ATOM 924 O GLU A 61 -6.498 2.274 10.880 1.00 0.00 O ATOM 925 CB GLU A 61 -6.768 -0.474 9.742 1.00 0.00 C ATOM 926 CG GLU A 61 -8.184 -0.548 9.196 1.00 0.00 C ATOM 927 CD GLU A 61 -9.080 -1.451 10.021 1.00 0.00 C ATOM 928 OE1 GLU A 61 -8.901 -2.685 9.956 1.00 0.00 O ATOM 929 OE2 GLU A 61 -9.961 -0.923 10.732 1.00 0.00 O ATOM 0 H GLU A 61 -4.297 -0.382 9.896 1.00 0.00 H new ATOM 0 HA GLU A 61 -6.029 0.672 8.079 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.256 -1.412 9.528 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.810 -0.374 10.827 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.611 0.454 9.168 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.155 -0.911 8.169 1.00 0.00 H new ATOM 936 N GLN A 62 -6.964 2.848 8.755 1.00 0.00 N ATOM 937 CA GLN A 62 -7.514 4.151 9.112 1.00 0.00 C ATOM 938 C GLN A 62 -8.778 3.996 9.951 1.00 0.00 C ATOM 939 O GLN A 62 -9.443 2.961 9.904 1.00 0.00 O ATOM 940 CB GLN A 62 -7.820 4.962 7.852 1.00 0.00 C ATOM 941 CG GLN A 62 -6.580 5.343 7.058 1.00 0.00 C ATOM 942 CD GLN A 62 -6.757 6.636 6.286 1.00 0.00 C ATOM 943 OE1 GLN A 62 -6.738 6.644 5.055 1.00 0.00 O ATOM 944 NE2 GLN A 62 -6.930 7.737 7.007 1.00 0.00 N ATOM 0 H GLN A 62 -6.972 2.646 7.755 1.00 0.00 H new ATOM 0 HA GLN A 62 -6.769 4.682 9.705 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -8.488 4.386 7.212 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.354 5.870 8.135 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -5.734 5.443 7.738 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -6.337 4.539 6.363 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -6.939 7.683 8.026 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -7.054 8.637 6.542 1.00 0.00 H new ATOM 953 N SER A 63 -9.104 5.032 10.718 1.00 0.00 N ATOM 954 CA SER A 63 -10.287 5.009 11.570 1.00 0.00 C ATOM 955 C SER A 63 -10.601 6.405 12.100 1.00 0.00 C ATOM 956 O SER A 63 -9.701 7.208 12.339 1.00 0.00 O ATOM 957 CB SER A 63 -10.081 4.043 12.738 1.00 0.00 C ATOM 958 OG SER A 63 -11.202 4.045 13.606 1.00 0.00 O ATOM 0 H SER A 63 -8.566 5.897 10.767 1.00 0.00 H new ATOM 0 HA SER A 63 -11.131 4.668 10.970 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.915 3.036 12.356 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.187 4.325 13.294 1.00 0.00 H new ATOM 0 HG SER A 63 -11.046 3.418 14.343 1.00 0.00 H new ATOM 964 N GLY A 64 -11.888 6.686 12.281 1.00 0.00 N ATOM 965 CA GLY A 64 -12.300 7.985 12.781 1.00 0.00 C ATOM 966 C GLY A 64 -13.261 8.689 11.843 1.00 0.00 C ATOM 967 O GLY A 64 -12.878 9.568 11.072 1.00 0.00 O ATOM 0 H GLY A 64 -12.652 6.038 12.090 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -12.772 7.863 13.756 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -11.419 8.610 12.930 1.00 0.00 H new ATOM 971 N PRO A 65 -14.543 8.299 11.901 1.00 0.00 N ATOM 972 CA PRO A 65 -15.588 8.885 11.057 1.00 0.00 C ATOM 973 C PRO A 65 -15.907 10.325 11.444 1.00 0.00 C ATOM 974 O PRO A 65 -16.597 11.036 10.713 1.00 0.00 O ATOM 975 CB PRO A 65 -16.798 7.982 11.312 1.00 0.00 C ATOM 976 CG PRO A 65 -16.562 7.406 12.665 1.00 0.00 C ATOM 977 CD PRO A 65 -15.072 7.256 12.797 1.00 0.00 C ATOM 0 HA PRO A 65 -15.287 8.933 10.010 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -17.729 8.549 11.280 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -16.875 7.200 10.557 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -16.959 8.059 13.442 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -17.062 6.443 12.772 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -14.743 7.405 13.825 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -14.740 6.262 12.497 1.00 0.00 H new ATOM 985 N SER A 66 -15.399 10.749 12.597 1.00 0.00 N ATOM 986 CA SER A 66 -15.633 12.104 13.082 1.00 0.00 C ATOM 987 C SER A 66 -15.398 13.126 11.975 1.00 0.00 C ATOM 988 O SER A 66 -14.257 13.453 11.649 1.00 0.00 O ATOM 989 CB SER A 66 -14.720 12.406 14.273 1.00 0.00 C ATOM 990 OG SER A 66 -14.930 11.479 15.324 1.00 0.00 O ATOM 0 H SER A 66 -14.823 10.174 13.212 1.00 0.00 H new ATOM 0 HA SER A 66 -16.673 12.174 13.402 1.00 0.00 H new ATOM 0 HB2 SER A 66 -13.678 12.370 13.955 1.00 0.00 H new ATOM 0 HB3 SER A 66 -14.909 13.417 14.633 1.00 0.00 H new ATOM 0 HG SER A 66 -14.334 11.692 16.072 1.00 0.00 H new ATOM 996 N SER A 67 -16.486 13.627 11.399 1.00 0.00 N ATOM 997 CA SER A 67 -16.400 14.609 10.325 1.00 0.00 C ATOM 998 C SER A 67 -16.711 16.010 10.843 1.00 0.00 C ATOM 999 O SER A 67 -17.718 16.225 11.518 1.00 0.00 O ATOM 1000 CB SER A 67 -17.365 14.245 9.194 1.00 0.00 C ATOM 1001 OG SER A 67 -16.848 13.189 8.403 1.00 0.00 O ATOM 0 H SER A 67 -17.438 13.369 11.659 1.00 0.00 H new ATOM 0 HA SER A 67 -15.380 14.601 9.940 1.00 0.00 H new ATOM 0 HB2 SER A 67 -18.328 13.952 9.613 1.00 0.00 H new ATOM 0 HB3 SER A 67 -17.543 15.119 8.568 1.00 0.00 H new ATOM 0 HG SER A 67 -16.697 12.402 8.967 1.00 0.00 H new ATOM 1007 N GLY A 68 -15.839 16.960 10.523 1.00 0.00 N ATOM 1008 CA GLY A 68 -16.037 18.329 10.964 1.00 0.00 C ATOM 1009 C GLY A 68 -15.592 19.342 9.927 1.00 0.00 C ATOM 1010 O GLY A 68 -16.104 19.360 8.808 1.00 0.00 O ATOM 0 H GLY A 68 -14.998 16.807 9.966 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -17.092 18.485 11.191 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -15.484 18.493 11.889 1.00 0.00 H new TER 1014 GLY A 68