USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 367 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 40 SER OG : rot -140:sc= 0.897 USER MOD Set 1.2: A 44 HIS :FLIP no HE2:sc= 1.04 F(o=-3.2,f=3.2) USER MOD Set 1.3: A 47 CYS SG : rot 156:sc= 1.3 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.68) USER MOD Single : A 8 GLN : amide:sc= -0.0172 X(o=-0.017,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0253 X(o=-0.025,f=-0.0021) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 76:sc= 0.41 USER MOD Single : A 17 HIS :FLIP no HE2:sc= -0.222 F(o=-1.6,f=-0.22) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 124:sc= -0.742 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.146 K(o=-0.15,f=-0.76) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.0942 K(o=-0.094,f=-0.67) USER MOD Single : A 46 ASN : amide:sc= -11.3! C(o=-11!,f=-18!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -144:sc= 0.605 (180deg=0.255) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -19.882 16.824 6.391 1.00 0.00 N ATOM 2 CA ARG A 1 -19.428 15.678 5.624 1.00 0.00 C ATOM 3 C ARG A 1 -20.532 14.621 5.546 1.00 0.00 C ATOM 4 O ARG A 1 -20.339 13.484 5.977 1.00 0.00 O ATOM 5 CB ARG A 1 -18.179 15.054 6.251 1.00 0.00 C ATOM 6 CG ARG A 1 -17.617 13.941 5.364 1.00 0.00 C ATOM 7 CD ARG A 1 -17.564 14.380 3.900 1.00 0.00 C ATOM 8 NE ARG A 1 -16.803 15.644 3.778 1.00 0.00 N ATOM 9 CZ ARG A 1 -15.469 15.730 3.877 1.00 0.00 C ATOM 10 NH1 ARG A 1 -14.740 14.628 4.099 1.00 0.00 N ATOM 11 NH2 ARG A 1 -14.864 16.920 3.753 1.00 0.00 N ATOM 0 H1 ARG A 1 -19.123 17.534 6.436 1.00 0.00 H new ATOM 0 H2 ARG A 1 -20.718 17.239 5.933 1.00 0.00 H new ATOM 0 H3 ARG A 1 -20.130 16.521 7.354 1.00 0.00 H new ATOM 0 HA ARG A 1 -19.182 16.027 4.621 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.420 15.822 6.401 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.424 14.652 7.234 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.617 13.671 5.703 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.236 13.049 5.458 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -17.095 13.604 3.296 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -18.575 14.516 3.516 1.00 0.00 H new ATOM 0 HE ARG A 1 -17.326 16.503 3.608 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -15.200 13.722 4.193 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -13.725 14.695 4.174 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -15.419 17.759 3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -13.849 16.986 3.828 1.00 0.00 H new ATOM 22 N ILE A 2 -21.663 15.033 4.995 1.00 0.00 N ATOM 23 CA ILE A 2 -22.798 14.136 4.855 1.00 0.00 C ATOM 24 C ILE A 2 -22.447 13.027 3.861 1.00 0.00 C ATOM 25 O ILE A 2 -21.272 12.754 3.620 1.00 0.00 O ATOM 26 CB ILE A 2 -24.058 14.919 4.482 1.00 0.00 C ATOM 27 CG1 ILE A 2 -23.913 15.568 3.105 1.00 0.00 C ATOM 28 CG2 ILE A 2 -24.407 15.943 5.565 1.00 0.00 C ATOM 29 CD1 ILE A 2 -24.430 14.640 2.004 1.00 0.00 C ATOM 0 H ILE A 2 -21.819 15.976 4.640 1.00 0.00 H new ATOM 0 HA ILE A 2 -23.021 13.653 5.807 1.00 0.00 H new ATOM 0 HB ILE A 2 -24.890 14.218 4.421 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -24.465 16.508 3.082 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -22.866 15.808 2.921 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -25.307 16.486 5.276 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -24.582 15.428 6.510 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -23.581 16.645 5.682 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -24.315 15.126 1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -23.860 13.711 2.014 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -25.484 14.421 2.178 1.00 0.00 H new ATOM 40 N TYR A 3 -23.487 12.418 3.310 1.00 0.00 N ATOM 41 CA TYR A 3 -23.303 11.346 2.347 1.00 0.00 C ATOM 42 C TYR A 3 -24.643 10.708 1.974 1.00 0.00 C ATOM 43 O TYR A 3 -24.829 10.264 0.842 1.00 0.00 O ATOM 44 CB TYR A 3 -22.431 10.300 3.043 1.00 0.00 C ATOM 45 CG TYR A 3 -23.085 8.922 3.159 1.00 0.00 C ATOM 46 CD1 TYR A 3 -22.921 7.993 2.151 1.00 0.00 C ATOM 47 CD2 TYR A 3 -23.839 8.606 4.271 1.00 0.00 C ATOM 48 CE1 TYR A 3 -23.536 6.696 2.259 1.00 0.00 C ATOM 49 CE2 TYR A 3 -24.454 7.309 4.380 1.00 0.00 C ATOM 50 CZ TYR A 3 -24.272 6.418 3.369 1.00 0.00 C ATOM 51 OH TYR A 3 -24.854 5.192 3.471 1.00 0.00 O ATOM 0 H TYR A 3 -24.460 12.647 3.512 1.00 0.00 H new ATOM 0 HA TYR A 3 -22.850 11.726 1.431 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -21.494 10.201 2.496 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -22.181 10.657 4.042 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -22.331 8.240 1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -23.968 9.332 5.060 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -23.416 5.961 1.477 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -25.046 7.050 5.245 1.00 0.00 H new ATOM 0 HH TYR A 3 -25.347 5.133 4.316 1.00 0.00 H new ATOM 60 N LYS A 4 -25.542 10.685 2.947 1.00 0.00 N ATOM 61 CA LYS A 4 -26.860 10.109 2.735 1.00 0.00 C ATOM 62 C LYS A 4 -27.490 10.738 1.491 1.00 0.00 C ATOM 63 O LYS A 4 -28.375 10.145 0.873 1.00 0.00 O ATOM 64 CB LYS A 4 -27.714 10.249 3.996 1.00 0.00 C ATOM 65 CG LYS A 4 -27.454 11.587 4.690 1.00 0.00 C ATOM 66 CD LYS A 4 -28.750 12.174 5.254 1.00 0.00 C ATOM 67 CE LYS A 4 -28.459 13.143 6.401 1.00 0.00 C ATOM 68 NZ LYS A 4 -29.544 14.140 6.525 1.00 0.00 N ATOM 0 H LYS A 4 -25.384 11.056 3.884 1.00 0.00 H new ATOM 0 HA LYS A 4 -26.784 9.038 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -28.769 10.170 3.735 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -27.493 9.431 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -26.733 11.449 5.495 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -27.011 12.288 3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -29.293 12.693 4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -29.394 11.369 5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -28.357 12.590 7.335 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -27.510 13.650 6.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -29.152 15.096 6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -30.259 13.969 5.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -29.986 14.057 7.463 1.00 0.00 H new ATOM 78 N GLY A 5 -27.012 11.928 1.160 1.00 0.00 N ATOM 79 CA GLY A 5 -27.519 12.642 0.001 1.00 0.00 C ATOM 80 C GLY A 5 -28.132 13.984 0.408 1.00 0.00 C ATOM 81 O GLY A 5 -27.847 15.012 -0.205 1.00 0.00 O ATOM 0 H GLY A 5 -26.279 12.416 1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -26.710 12.809 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -28.269 12.034 -0.505 1.00 0.00 H new ATOM 85 N VAL A 6 -28.961 13.930 1.440 1.00 0.00 N ATOM 86 CA VAL A 6 -29.616 15.128 1.937 1.00 0.00 C ATOM 87 C VAL A 6 -30.141 15.945 0.754 1.00 0.00 C ATOM 88 O VAL A 6 -30.156 15.465 -0.378 1.00 0.00 O ATOM 89 CB VAL A 6 -28.657 15.917 2.830 1.00 0.00 C ATOM 90 CG1 VAL A 6 -29.425 16.753 3.855 1.00 0.00 C ATOM 91 CG2 VAL A 6 -27.659 14.985 3.521 1.00 0.00 C ATOM 0 H VAL A 6 -29.194 13.075 1.946 1.00 0.00 H new ATOM 0 HA VAL A 6 -30.473 14.865 2.557 1.00 0.00 H new ATOM 0 HB VAL A 6 -28.093 16.600 2.195 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -28.720 17.304 4.477 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -30.077 17.456 3.336 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -30.026 16.096 4.483 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -26.989 15.571 4.150 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -28.199 14.266 4.138 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -27.077 14.453 2.769 1.00 0.00 H new ATOM 101 N ILE A 7 -30.556 17.166 1.057 1.00 0.00 N ATOM 102 CA ILE A 7 -31.079 18.055 0.034 1.00 0.00 C ATOM 103 C ILE A 7 -30.285 19.362 0.045 1.00 0.00 C ATOM 104 O ILE A 7 -29.863 19.846 -1.004 1.00 0.00 O ATOM 105 CB ILE A 7 -32.586 18.248 0.211 1.00 0.00 C ATOM 106 CG1 ILE A 7 -32.991 18.084 1.678 1.00 0.00 C ATOM 107 CG2 ILE A 7 -33.372 17.311 -0.708 1.00 0.00 C ATOM 108 CD1 ILE A 7 -34.500 18.262 1.853 1.00 0.00 C ATOM 0 H ILE A 7 -30.541 17.561 1.997 1.00 0.00 H new ATOM 0 HA ILE A 7 -30.952 17.614 -0.955 1.00 0.00 H new ATOM 0 HB ILE A 7 -32.835 19.268 -0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -32.694 17.097 2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -32.462 18.815 2.289 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -34.440 17.469 -0.561 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -33.113 17.519 -1.746 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -33.123 16.276 -0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -34.761 18.141 2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -34.790 19.259 1.520 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -35.026 17.514 1.260 1.00 0.00 H new ATOM 119 N GLN A 8 -30.106 19.898 1.244 1.00 0.00 N ATOM 120 CA GLN A 8 -29.370 21.141 1.406 1.00 0.00 C ATOM 121 C GLN A 8 -27.903 20.942 1.023 1.00 0.00 C ATOM 122 O GLN A 8 -27.229 21.889 0.621 1.00 0.00 O ATOM 123 CB GLN A 8 -29.498 21.670 2.835 1.00 0.00 C ATOM 124 CG GLN A 8 -30.748 21.113 3.518 1.00 0.00 C ATOM 125 CD GLN A 8 -31.189 22.013 4.675 1.00 0.00 C ATOM 126 OE1 GLN A 8 -31.081 21.667 5.840 1.00 0.00 O ATOM 127 NE2 GLN A 8 -31.691 23.182 4.289 1.00 0.00 N ATOM 0 H GLN A 8 -30.458 19.494 2.112 1.00 0.00 H new ATOM 0 HA GLN A 8 -29.801 21.887 0.738 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -28.613 21.395 3.409 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -29.542 22.759 2.820 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -31.556 21.027 2.791 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -30.546 20.109 3.890 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -31.752 23.408 3.296 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -32.015 23.853 4.986 1.00 0.00 H new ATOM 134 N ALA A 9 -27.450 19.705 1.160 1.00 0.00 N ATOM 135 CA ALA A 9 -26.075 19.370 0.833 1.00 0.00 C ATOM 136 C ALA A 9 -25.677 20.077 -0.464 1.00 0.00 C ATOM 137 O ALA A 9 -24.505 20.386 -0.673 1.00 0.00 O ATOM 138 CB ALA A 9 -25.928 17.850 0.738 1.00 0.00 C ATOM 0 H ALA A 9 -28.012 18.922 1.493 1.00 0.00 H new ATOM 0 HA ALA A 9 -25.400 19.714 1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -24.896 17.599 0.493 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -26.194 17.398 1.694 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -26.589 17.468 -0.040 1.00 0.00 H new ATOM 144 N ILE A 10 -26.675 20.312 -1.302 1.00 0.00 N ATOM 145 CA ILE A 10 -26.445 20.977 -2.574 1.00 0.00 C ATOM 146 C ILE A 10 -25.603 22.233 -2.342 1.00 0.00 C ATOM 147 O ILE A 10 -24.918 22.703 -3.250 1.00 0.00 O ATOM 148 CB ILE A 10 -27.771 21.248 -3.285 1.00 0.00 C ATOM 149 CG1 ILE A 10 -28.421 19.943 -3.752 1.00 0.00 C ATOM 150 CG2 ILE A 10 -27.585 22.238 -4.436 1.00 0.00 C ATOM 151 CD1 ILE A 10 -29.942 20.001 -3.592 1.00 0.00 C ATOM 0 H ILE A 10 -27.646 20.054 -1.125 1.00 0.00 H new ATOM 0 HA ILE A 10 -25.878 20.331 -3.244 1.00 0.00 H new ATOM 0 HB ILE A 10 -28.452 21.710 -2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -28.168 19.760 -4.796 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -28.023 19.108 -3.176 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -28.544 22.413 -4.924 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -27.199 23.180 -4.047 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -26.879 21.828 -5.158 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -30.380 19.062 -3.931 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -30.192 20.160 -2.543 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -30.340 20.822 -4.188 1.00 0.00 H new ATOM 162 N GLN A 11 -25.680 22.741 -1.121 1.00 0.00 N ATOM 163 CA GLN A 11 -24.934 23.935 -0.759 1.00 0.00 C ATOM 164 C GLN A 11 -23.471 23.796 -1.186 1.00 0.00 C ATOM 165 O GLN A 11 -22.792 24.794 -1.421 1.00 0.00 O ATOM 166 CB GLN A 11 -25.042 24.214 0.741 1.00 0.00 C ATOM 167 CG GLN A 11 -23.961 23.462 1.519 1.00 0.00 C ATOM 168 CD GLN A 11 -24.113 23.685 3.025 1.00 0.00 C ATOM 169 OE1 GLN A 11 -24.199 24.802 3.508 1.00 0.00 O ATOM 170 NE2 GLN A 11 -24.140 22.563 3.738 1.00 0.00 N ATOM 0 H GLN A 11 -26.247 22.348 -0.370 1.00 0.00 H new ATOM 0 HA GLN A 11 -25.367 24.785 -1.286 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -24.947 25.285 0.923 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -26.027 23.916 1.100 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -24.023 22.397 1.298 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -22.976 23.798 1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -24.063 21.660 3.271 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -24.238 22.606 4.752 1.00 0.00 H new ATOM 177 N LYS A 12 -23.030 22.550 -1.274 1.00 0.00 N ATOM 178 CA LYS A 12 -21.660 22.268 -1.670 1.00 0.00 C ATOM 179 C LYS A 12 -21.315 23.084 -2.917 1.00 0.00 C ATOM 180 O LYS A 12 -20.167 23.483 -3.105 1.00 0.00 O ATOM 181 CB LYS A 12 -21.452 20.762 -1.844 1.00 0.00 C ATOM 182 CG LYS A 12 -22.472 20.177 -2.822 1.00 0.00 C ATOM 183 CD LYS A 12 -23.093 18.894 -2.265 1.00 0.00 C ATOM 184 CE LYS A 12 -22.545 17.661 -2.988 1.00 0.00 C ATOM 185 NZ LYS A 12 -23.498 17.201 -4.022 1.00 0.00 N ATOM 0 H LYS A 12 -23.596 21.725 -1.078 1.00 0.00 H new ATOM 0 HA LYS A 12 -20.967 22.574 -0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -20.443 20.570 -2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -21.542 20.265 -0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -23.255 20.909 -3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -21.988 19.967 -3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -22.883 18.818 -1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -24.177 18.933 -2.375 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -21.586 17.898 -3.449 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -22.364 16.861 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -23.111 16.364 -4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -24.404 16.955 -3.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -23.650 17.960 -4.717 1.00 0.00 H new ATOM 195 N SER A 13 -22.331 23.307 -3.738 1.00 0.00 N ATOM 196 CA SER A 13 -22.150 24.069 -4.962 1.00 0.00 C ATOM 197 C SER A 13 -21.668 25.484 -4.633 1.00 0.00 C ATOM 198 O SER A 13 -20.882 26.065 -5.379 1.00 0.00 O ATOM 199 CB SER A 13 -23.447 24.125 -5.773 1.00 0.00 C ATOM 200 OG SER A 13 -23.970 22.826 -6.033 1.00 0.00 O ATOM 0 H SER A 13 -23.282 22.973 -3.580 1.00 0.00 H new ATOM 0 HA SER A 13 -21.395 23.567 -5.568 1.00 0.00 H new ATOM 0 HB2 SER A 13 -24.188 24.713 -5.231 1.00 0.00 H new ATOM 0 HB3 SER A 13 -23.262 24.637 -6.717 1.00 0.00 H new ATOM 0 HG SER A 13 -24.392 22.475 -5.221 1.00 0.00 H new ATOM 205 N ASP A 14 -22.161 25.996 -3.514 1.00 0.00 N ATOM 206 CA ASP A 14 -21.790 27.332 -3.077 1.00 0.00 C ATOM 207 C ASP A 14 -20.277 27.390 -2.856 1.00 0.00 C ATOM 208 O ASP A 14 -19.663 28.444 -3.015 1.00 0.00 O ATOM 209 CB ASP A 14 -22.475 27.687 -1.755 1.00 0.00 C ATOM 210 CG ASP A 14 -24.004 27.672 -1.795 1.00 0.00 C ATOM 211 OD1 ASP A 14 -24.541 27.393 -2.888 1.00 0.00 O ATOM 212 OD2 ASP A 14 -24.601 27.941 -0.730 1.00 0.00 O ATOM 0 H ASP A 14 -22.813 25.511 -2.898 1.00 0.00 H new ATOM 0 HA ASP A 14 -22.101 28.038 -3.847 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -22.140 26.987 -0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -22.144 28.679 -1.447 1.00 0.00 H new ATOM 216 N GLU A 15 -19.719 26.244 -2.496 1.00 0.00 N ATOM 217 CA GLU A 15 -18.290 26.152 -2.253 1.00 0.00 C ATOM 218 C GLU A 15 -17.519 26.262 -3.569 1.00 0.00 C ATOM 219 O GLU A 15 -16.361 26.679 -3.582 1.00 0.00 O ATOM 220 CB GLU A 15 -17.940 24.854 -1.520 1.00 0.00 C ATOM 221 CG GLU A 15 -18.648 24.782 -0.166 1.00 0.00 C ATOM 222 CD GLU A 15 -17.783 25.394 0.938 1.00 0.00 C ATOM 223 OE1 GLU A 15 -17.301 26.526 0.720 1.00 0.00 O ATOM 224 OE2 GLU A 15 -17.624 24.716 1.976 1.00 0.00 O ATOM 0 H GLU A 15 -20.231 25.371 -2.367 1.00 0.00 H new ATOM 0 HA GLU A 15 -17.997 26.983 -1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -18.227 23.998 -2.131 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -16.861 24.794 -1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -19.600 25.309 -0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -18.872 23.743 0.076 1.00 0.00 H new ATOM 229 N GLY A 16 -18.192 25.882 -4.646 1.00 0.00 N ATOM 230 CA GLY A 16 -17.584 25.934 -5.965 1.00 0.00 C ATOM 231 C GLY A 16 -16.107 25.541 -5.904 1.00 0.00 C ATOM 232 O GLY A 16 -15.237 26.325 -6.282 1.00 0.00 O ATOM 0 H GLY A 16 -19.152 25.537 -4.632 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -18.115 25.263 -6.641 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -17.680 26.940 -6.374 1.00 0.00 H new ATOM 236 N HIS A 17 -15.868 24.330 -5.424 1.00 0.00 N ATOM 237 CA HIS A 17 -14.511 23.824 -5.308 1.00 0.00 C ATOM 238 C HIS A 17 -13.720 24.184 -6.568 1.00 0.00 C ATOM 239 O HIS A 17 -13.909 23.573 -7.620 1.00 0.00 O ATOM 240 CB HIS A 17 -14.513 22.322 -5.018 1.00 0.00 C ATOM 241 CG HIS A 17 -15.440 21.526 -5.907 1.00 0.00 C ATOM 242 ND1 HIS A 17 -16.057 21.859 -7.077 1.00 0.00 N flip ATOM 243 CD2 HIS A 17 -15.820 20.227 -5.621 1.00 0.00 C flip ATOM 244 CE1 HIS A 17 -16.775 20.820 -7.483 1.00 0.00 C flip ATOM 245 NE2 HIS A 17 -16.630 19.807 -6.582 1.00 0.00 N flip ATOM 0 H HIS A 17 -16.592 23.684 -5.110 1.00 0.00 H new ATOM 0 HA HIS A 17 -14.014 24.297 -4.461 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -13.499 21.939 -5.132 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -14.798 22.163 -3.978 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -15.979 22.755 -7.558 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -15.509 19.653 -4.761 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -17.376 20.783 -8.380 1.00 0.00 H new ATOM 253 N PRO A 18 -12.829 25.199 -6.417 1.00 0.00 N ATOM 254 CA PRO A 18 -12.008 25.647 -7.530 1.00 0.00 C ATOM 255 C PRO A 18 -10.881 24.653 -7.815 1.00 0.00 C ATOM 256 O PRO A 18 -10.659 24.274 -8.964 1.00 0.00 O ATOM 257 CB PRO A 18 -11.501 27.020 -7.117 1.00 0.00 C ATOM 258 CG PRO A 18 -11.672 27.090 -5.609 1.00 0.00 C ATOM 259 CD PRO A 18 -12.578 25.945 -5.187 1.00 0.00 C ATOM 0 HA PRO A 18 -12.564 25.708 -8.466 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.456 27.152 -7.398 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.066 27.810 -7.611 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -10.705 27.014 -5.112 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.106 28.047 -5.318 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.100 25.318 -4.434 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -13.506 26.314 -4.751 1.00 0.00 H new ATOM 264 N PHE A 19 -10.198 24.261 -6.750 1.00 0.00 N ATOM 265 CA PHE A 19 -9.099 23.318 -6.871 1.00 0.00 C ATOM 266 C PHE A 19 -8.624 22.849 -5.494 1.00 0.00 C ATOM 267 O PHE A 19 -8.505 21.649 -5.250 1.00 0.00 O ATOM 268 CB PHE A 19 -7.953 24.055 -7.569 1.00 0.00 C ATOM 269 CG PHE A 19 -7.157 23.186 -8.544 1.00 0.00 C ATOM 270 CD1 PHE A 19 -6.104 22.451 -8.096 1.00 0.00 C ATOM 271 CD2 PHE A 19 -7.502 23.149 -9.859 1.00 0.00 C ATOM 272 CE1 PHE A 19 -5.365 21.644 -9.002 1.00 0.00 C ATOM 273 CE2 PHE A 19 -6.763 22.342 -10.765 1.00 0.00 C ATOM 274 CZ PHE A 19 -5.710 21.607 -10.316 1.00 0.00 C ATOM 0 H PHE A 19 -10.384 24.579 -5.799 1.00 0.00 H new ATOM 0 HA PHE A 19 -9.421 22.441 -7.432 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -8.360 24.910 -8.109 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.274 24.450 -6.813 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.830 22.481 -7.052 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -8.338 23.733 -10.215 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.529 21.060 -8.647 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -7.037 22.312 -11.809 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.148 20.994 -11.004 1.00 0.00 H new ATOM 283 N ARG A 20 -8.365 23.820 -4.630 1.00 0.00 N ATOM 284 CA ARG A 20 -7.907 23.521 -3.285 1.00 0.00 C ATOM 285 C ARG A 20 -8.999 22.790 -2.501 1.00 0.00 C ATOM 286 O ARG A 20 -8.702 21.974 -1.630 1.00 0.00 O ATOM 287 CB ARG A 20 -7.521 24.800 -2.537 1.00 0.00 C ATOM 288 CG ARG A 20 -8.766 25.579 -2.106 1.00 0.00 C ATOM 289 CD ARG A 20 -9.410 26.288 -3.298 1.00 0.00 C ATOM 290 NE ARG A 20 -10.222 27.433 -2.828 1.00 0.00 N ATOM 291 CZ ARG A 20 -11.362 27.311 -2.135 1.00 0.00 C ATOM 292 NH1 ARG A 20 -11.832 26.094 -1.829 1.00 0.00 N ATOM 293 NH2 ARG A 20 -12.033 28.404 -1.750 1.00 0.00 N ATOM 0 H ARG A 20 -8.464 24.814 -4.836 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.027 22.883 -3.369 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.924 24.547 -1.661 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.899 25.426 -3.177 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.486 24.898 -1.651 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.496 26.312 -1.346 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.638 26.636 -3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.038 25.589 -3.851 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.893 28.374 -3.045 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.322 25.261 -2.124 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.700 26.000 -1.301 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.676 29.330 -1.984 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.901 28.310 -1.222 1.00 0.00 H new ATOM 304 N ALA A 21 -10.239 23.110 -2.839 1.00 0.00 N ATOM 305 CA ALA A 21 -11.377 22.494 -2.179 1.00 0.00 C ATOM 306 C ALA A 21 -11.302 20.975 -2.351 1.00 0.00 C ATOM 307 O ALA A 21 -11.698 20.225 -1.461 1.00 0.00 O ATOM 308 CB ALA A 21 -12.674 23.081 -2.741 1.00 0.00 C ATOM 0 H ALA A 21 -10.481 23.788 -3.562 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.360 22.706 -1.110 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.527 22.618 -2.245 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.692 24.157 -2.566 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.727 22.886 -3.812 1.00 0.00 H new ATOM 314 N TYR A 22 -10.789 20.568 -3.503 1.00 0.00 N ATOM 315 CA TYR A 22 -10.656 19.152 -3.804 1.00 0.00 C ATOM 316 C TYR A 22 -9.484 18.537 -3.037 1.00 0.00 C ATOM 317 O TYR A 22 -9.553 17.386 -2.610 1.00 0.00 O ATOM 318 CB TYR A 22 -10.370 19.066 -5.305 1.00 0.00 C ATOM 319 CG TYR A 22 -11.310 18.127 -6.064 1.00 0.00 C ATOM 320 CD1 TYR A 22 -12.539 18.583 -6.496 1.00 0.00 C ATOM 321 CD2 TYR A 22 -10.929 16.825 -6.317 1.00 0.00 C ATOM 322 CE1 TYR A 22 -13.424 17.699 -7.210 1.00 0.00 C ATOM 323 CE2 TYR A 22 -11.814 15.942 -7.031 1.00 0.00 C ATOM 324 CZ TYR A 22 -13.018 16.423 -7.443 1.00 0.00 C ATOM 325 OH TYR A 22 -13.854 15.588 -8.117 1.00 0.00 O ATOM 0 H TYR A 22 -10.461 21.193 -4.239 1.00 0.00 H new ATOM 0 HA TYR A 22 -11.559 18.612 -3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -10.444 20.064 -5.736 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.343 18.731 -5.450 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.837 19.602 -6.299 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.967 16.468 -5.979 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -14.389 18.042 -7.553 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.528 14.921 -7.235 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.432 14.709 -8.211 1.00 0.00 H new ATOM 334 N LEU A 23 -8.435 19.332 -2.887 1.00 0.00 N ATOM 335 CA LEU A 23 -7.249 18.879 -2.179 1.00 0.00 C ATOM 336 C LEU A 23 -7.645 18.405 -0.779 1.00 0.00 C ATOM 337 O LEU A 23 -7.229 17.333 -0.342 1.00 0.00 O ATOM 338 CB LEU A 23 -6.177 19.970 -2.178 1.00 0.00 C ATOM 339 CG LEU A 23 -5.340 20.087 -0.901 1.00 0.00 C ATOM 340 CD1 LEU A 23 -6.178 20.634 0.256 1.00 0.00 C ATOM 341 CD2 LEU A 23 -4.683 18.750 -0.552 1.00 0.00 C ATOM 0 H LEU A 23 -8.381 20.286 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.803 18.026 -2.690 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.503 19.790 -3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.662 20.929 -2.360 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.538 20.802 -1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.559 20.707 1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.557 21.622 -0.005 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.015 19.963 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.094 18.861 0.359 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.454 17.995 -0.396 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.032 18.440 -1.369 1.00 0.00 H new ATOM 352 N GLU A 24 -8.446 19.226 -0.116 1.00 0.00 N ATOM 353 CA GLU A 24 -8.903 18.904 1.226 1.00 0.00 C ATOM 354 C GLU A 24 -9.531 17.510 1.251 1.00 0.00 C ATOM 355 O GLU A 24 -9.530 16.844 2.285 1.00 0.00 O ATOM 356 CB GLU A 24 -9.887 19.959 1.737 1.00 0.00 C ATOM 357 CG GLU A 24 -9.606 20.307 3.200 1.00 0.00 C ATOM 358 CD GLU A 24 -10.844 20.065 4.067 1.00 0.00 C ATOM 359 OE1 GLU A 24 -11.788 20.876 3.948 1.00 0.00 O ATOM 360 OE2 GLU A 24 -10.818 19.076 4.831 1.00 0.00 O ATOM 0 H GLU A 24 -8.790 20.113 -0.483 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.041 18.905 1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.813 20.858 1.125 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.907 19.589 1.637 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.776 19.704 3.568 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.301 21.351 3.278 1.00 0.00 H new ATOM 365 N SER A 25 -10.053 17.109 0.101 1.00 0.00 N ATOM 366 CA SER A 25 -10.683 15.805 -0.021 1.00 0.00 C ATOM 367 C SER A 25 -9.712 14.711 0.425 1.00 0.00 C ATOM 368 O SER A 25 -10.129 13.598 0.743 1.00 0.00 O ATOM 369 CB SER A 25 -11.148 15.550 -1.456 1.00 0.00 C ATOM 370 OG SER A 25 -11.826 16.677 -2.006 1.00 0.00 O ATOM 0 H SER A 25 -10.053 17.664 -0.755 1.00 0.00 H new ATOM 0 HA SER A 25 -11.561 15.788 0.625 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.287 15.306 -2.078 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.810 14.684 -1.474 1.00 0.00 H new ATOM 0 HG SER A 25 -11.381 16.955 -2.834 1.00 0.00 H new ATOM 375 N GLU A 26 -8.436 15.065 0.435 1.00 0.00 N ATOM 376 CA GLU A 26 -7.402 14.127 0.836 1.00 0.00 C ATOM 377 C GLU A 26 -7.665 13.623 2.257 1.00 0.00 C ATOM 378 O GLU A 26 -7.265 12.515 2.611 1.00 0.00 O ATOM 379 CB GLU A 26 -6.014 14.760 0.727 1.00 0.00 C ATOM 380 CG GLU A 26 -5.865 15.926 1.707 1.00 0.00 C ATOM 381 CD GLU A 26 -5.489 15.424 3.102 1.00 0.00 C ATOM 382 OE1 GLU A 26 -5.327 14.193 3.239 1.00 0.00 O ATOM 383 OE2 GLU A 26 -5.374 16.285 4.002 1.00 0.00 O ATOM 0 H GLU A 26 -8.094 15.989 0.172 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.430 13.274 0.158 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.251 14.009 0.931 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.850 15.113 -0.291 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.101 16.614 1.346 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.799 16.485 1.757 1.00 0.00 H new ATOM 388 N VAL A 27 -8.336 14.461 3.033 1.00 0.00 N ATOM 389 CA VAL A 27 -8.657 14.116 4.407 1.00 0.00 C ATOM 390 C VAL A 27 -9.777 13.072 4.418 1.00 0.00 C ATOM 391 O VAL A 27 -9.820 12.212 5.296 1.00 0.00 O ATOM 392 CB VAL A 27 -9.010 15.378 5.195 1.00 0.00 C ATOM 393 CG1 VAL A 27 -9.168 15.068 6.685 1.00 0.00 C ATOM 394 CG2 VAL A 27 -7.966 16.474 4.972 1.00 0.00 C ATOM 0 H VAL A 27 -8.666 15.379 2.736 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.793 13.672 4.901 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.967 15.746 4.825 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.419 15.983 7.222 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.964 14.337 6.822 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.233 14.664 7.074 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.241 17.360 5.544 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.989 16.119 5.301 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.923 16.725 3.912 1.00 0.00 H new ATOM 404 N ALA A 28 -10.653 13.181 3.430 1.00 0.00 N ATOM 405 CA ALA A 28 -11.769 12.257 3.315 1.00 0.00 C ATOM 406 C ALA A 28 -11.244 10.878 2.914 1.00 0.00 C ATOM 407 O ALA A 28 -11.681 9.862 3.455 1.00 0.00 O ATOM 408 CB ALA A 28 -12.786 12.808 2.312 1.00 0.00 C ATOM 0 H ALA A 28 -10.613 13.894 2.702 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.279 12.150 4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.623 12.116 2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.150 13.776 2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -12.310 12.926 1.339 1.00 0.00 H new ATOM 414 N ILE A 29 -10.313 10.884 1.971 1.00 0.00 N ATOM 415 CA ILE A 29 -9.724 9.646 1.493 1.00 0.00 C ATOM 416 C ILE A 29 -8.873 9.028 2.604 1.00 0.00 C ATOM 417 O ILE A 29 -8.858 7.809 2.775 1.00 0.00 O ATOM 418 CB ILE A 29 -8.956 9.886 0.191 1.00 0.00 C ATOM 419 CG1 ILE A 29 -7.538 10.383 0.476 1.00 0.00 C ATOM 420 CG2 ILE A 29 -9.723 10.836 -0.731 1.00 0.00 C ATOM 421 CD1 ILE A 29 -6.645 10.230 -0.757 1.00 0.00 C ATOM 0 H ILE A 29 -9.952 11.728 1.525 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.503 8.923 1.249 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.864 8.935 -0.333 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.570 11.430 0.779 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.113 9.823 1.309 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -9.155 10.990 -1.649 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.694 10.403 -0.973 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.867 11.793 -0.229 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.642 10.591 -0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.596 9.179 -1.043 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.060 10.811 -1.581 1.00 0.00 H new ATOM 432 N SER A 30 -8.186 9.896 3.331 1.00 0.00 N ATOM 433 CA SER A 30 -7.335 9.450 4.422 1.00 0.00 C ATOM 434 C SER A 30 -8.153 8.632 5.424 1.00 0.00 C ATOM 435 O SER A 30 -7.753 7.534 5.807 1.00 0.00 O ATOM 436 CB SER A 30 -6.672 10.637 5.123 1.00 0.00 C ATOM 437 OG SER A 30 -5.353 10.327 5.566 1.00 0.00 O ATOM 0 H SER A 30 -8.201 10.906 3.187 1.00 0.00 H new ATOM 0 HA SER A 30 -6.548 8.821 4.006 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.635 11.486 4.441 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.279 10.940 5.976 1.00 0.00 H new ATOM 0 HG SER A 30 -4.963 11.111 6.007 1.00 0.00 H new ATOM 442 N GLU A 31 -9.284 9.198 5.819 1.00 0.00 N ATOM 443 CA GLU A 31 -10.161 8.535 6.768 1.00 0.00 C ATOM 444 C GLU A 31 -10.758 7.272 6.146 1.00 0.00 C ATOM 445 O GLU A 31 -10.961 6.272 6.834 1.00 0.00 O ATOM 446 CB GLU A 31 -11.262 9.482 7.251 1.00 0.00 C ATOM 447 CG GLU A 31 -12.122 9.965 6.081 1.00 0.00 C ATOM 448 CD GLU A 31 -13.411 10.619 6.582 1.00 0.00 C ATOM 449 OE1 GLU A 31 -14.044 10.015 7.476 1.00 0.00 O ATOM 450 OE2 GLU A 31 -13.735 11.708 6.060 1.00 0.00 O ATOM 0 H GLU A 31 -9.613 10.109 5.499 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.571 8.244 7.637 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -11.890 8.973 7.982 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.815 10.338 7.756 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.558 10.678 5.480 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.365 9.124 5.432 1.00 0.00 H new ATOM 455 N GLU A 32 -11.023 7.357 4.850 1.00 0.00 N ATOM 456 CA GLU A 32 -11.593 6.233 4.127 1.00 0.00 C ATOM 457 C GLU A 32 -10.549 5.127 3.957 1.00 0.00 C ATOM 458 O GLU A 32 -10.825 3.961 4.232 1.00 0.00 O ATOM 459 CB GLU A 32 -12.148 6.677 2.772 1.00 0.00 C ATOM 460 CG GLU A 32 -13.677 6.645 2.769 1.00 0.00 C ATOM 461 CD GLU A 32 -14.222 6.647 1.338 1.00 0.00 C ATOM 462 OE1 GLU A 32 -13.739 7.488 0.549 1.00 0.00 O ATOM 463 OE2 GLU A 32 -15.109 5.810 1.067 1.00 0.00 O ATOM 0 H GLU A 32 -10.853 8.187 4.282 1.00 0.00 H new ATOM 0 HA GLU A 32 -12.424 5.835 4.710 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.801 7.685 2.546 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.765 6.025 1.987 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -14.027 5.756 3.294 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -14.064 7.508 3.311 1.00 0.00 H new ATOM 468 N LEU A 33 -9.372 5.534 3.504 1.00 0.00 N ATOM 469 CA LEU A 33 -8.285 4.591 3.294 1.00 0.00 C ATOM 470 C LEU A 33 -8.197 3.646 4.493 1.00 0.00 C ATOM 471 O LEU A 33 -7.876 2.469 4.337 1.00 0.00 O ATOM 472 CB LEU A 33 -6.982 5.335 2.999 1.00 0.00 C ATOM 473 CG LEU A 33 -5.860 5.153 4.024 1.00 0.00 C ATOM 474 CD1 LEU A 33 -4.790 4.191 3.501 1.00 0.00 C ATOM 475 CD2 LEU A 33 -5.266 6.502 4.433 1.00 0.00 C ATOM 0 H LEU A 33 -9.147 6.503 3.277 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.479 3.974 2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.614 5.011 2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.204 6.399 2.918 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.287 4.704 4.921 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.005 4.079 4.248 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.241 3.219 3.301 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.362 4.589 2.581 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.471 6.344 5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.858 7.001 3.554 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.045 7.124 4.875 1.00 0.00 H new ATOM 486 N VAL A 34 -8.488 4.196 5.663 1.00 0.00 N ATOM 487 CA VAL A 34 -8.446 3.416 6.888 1.00 0.00 C ATOM 488 C VAL A 34 -9.377 2.210 6.753 1.00 0.00 C ATOM 489 O VAL A 34 -9.006 1.092 7.106 1.00 0.00 O ATOM 490 CB VAL A 34 -8.788 4.304 8.086 1.00 0.00 C ATOM 491 CG1 VAL A 34 -8.345 3.651 9.397 1.00 0.00 C ATOM 492 CG2 VAL A 34 -8.171 5.695 7.931 1.00 0.00 C ATOM 0 H VAL A 34 -8.754 5.173 5.788 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.441 3.032 7.061 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.871 4.420 8.119 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.600 4.303 10.233 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.852 2.693 9.516 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.267 3.491 9.378 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.429 6.306 8.796 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.087 5.606 7.860 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.556 6.165 7.026 1.00 0.00 H new ATOM 502 N GLN A 35 -10.569 2.477 6.239 1.00 0.00 N ATOM 503 CA GLN A 35 -11.556 1.428 6.052 1.00 0.00 C ATOM 504 C GLN A 35 -11.109 0.469 4.947 1.00 0.00 C ATOM 505 O GLN A 35 -11.493 -0.700 4.941 1.00 0.00 O ATOM 506 CB GLN A 35 -12.932 2.019 5.743 1.00 0.00 C ATOM 507 CG GLN A 35 -13.181 2.069 4.234 1.00 0.00 C ATOM 508 CD GLN A 35 -14.537 2.706 3.922 1.00 0.00 C ATOM 509 OE1 GLN A 35 -14.885 3.764 4.420 1.00 0.00 O ATOM 510 NE2 GLN A 35 -15.281 2.002 3.072 1.00 0.00 N ATOM 0 H GLN A 35 -10.873 3.406 5.946 1.00 0.00 H new ATOM 0 HA GLN A 35 -11.640 0.865 6.982 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -13.705 1.419 6.223 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -13.002 3.023 6.160 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -12.388 2.639 3.750 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -13.146 1.060 3.823 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -14.928 1.123 2.692 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -16.204 2.341 2.800 1.00 0.00 H new ATOM 517 N LYS A 36 -10.305 1.000 4.038 1.00 0.00 N ATOM 518 CA LYS A 36 -9.802 0.206 2.929 1.00 0.00 C ATOM 519 C LYS A 36 -8.993 -0.971 3.477 1.00 0.00 C ATOM 520 O LYS A 36 -8.937 -2.033 2.857 1.00 0.00 O ATOM 521 CB LYS A 36 -9.022 1.085 1.950 1.00 0.00 C ATOM 522 CG LYS A 36 -9.869 2.271 1.482 1.00 0.00 C ATOM 523 CD LYS A 36 -11.095 1.793 0.700 1.00 0.00 C ATOM 524 CE LYS A 36 -10.678 1.057 -0.575 1.00 0.00 C ATOM 525 NZ LYS A 36 -11.203 1.754 -1.770 1.00 0.00 N ATOM 0 H LYS A 36 -9.989 1.970 4.046 1.00 0.00 H new ATOM 0 HA LYS A 36 -10.628 -0.213 2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.113 1.449 2.428 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.714 0.492 1.089 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -10.188 2.857 2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.266 2.928 0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.695 1.133 1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -11.723 2.646 0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.591 0.998 -0.629 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.052 0.033 -0.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.911 1.242 -2.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.241 1.788 -1.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.826 2.723 -1.800 1.00 0.00 H new ATOM 535 N TYR A 37 -8.386 -0.745 4.633 1.00 0.00 N ATOM 536 CA TYR A 37 -7.584 -1.774 5.271 1.00 0.00 C ATOM 537 C TYR A 37 -8.273 -3.137 5.190 1.00 0.00 C ATOM 538 O TYR A 37 -7.613 -4.174 5.224 1.00 0.00 O ATOM 539 CB TYR A 37 -7.462 -1.365 6.740 1.00 0.00 C ATOM 540 CG TYR A 37 -6.863 -2.446 7.640 1.00 0.00 C ATOM 541 CD1 TYR A 37 -5.936 -3.333 7.131 1.00 0.00 C ATOM 542 CD2 TYR A 37 -7.249 -2.535 8.963 1.00 0.00 C ATOM 543 CE1 TYR A 37 -5.373 -4.351 7.978 1.00 0.00 C ATOM 544 CE2 TYR A 37 -6.685 -3.553 9.810 1.00 0.00 C ATOM 545 CZ TYR A 37 -5.774 -4.411 9.276 1.00 0.00 C ATOM 546 OH TYR A 37 -5.242 -5.373 10.077 1.00 0.00 O ATOM 0 H TYR A 37 -8.434 0.136 5.144 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.615 -1.863 4.780 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.845 -0.469 6.807 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.450 -1.101 7.116 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.633 -3.263 6.097 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.974 -1.841 9.362 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.648 -5.052 7.591 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -6.978 -3.634 10.846 1.00 0.00 H new ATOM 0 HH TYR A 37 -5.620 -5.295 10.978 1.00 0.00 H new ATOM 555 N SER A 38 -9.592 -3.091 5.082 1.00 0.00 N ATOM 556 CA SER A 38 -10.380 -4.310 4.996 1.00 0.00 C ATOM 557 C SER A 38 -9.965 -5.114 3.761 1.00 0.00 C ATOM 558 O SER A 38 -9.922 -6.342 3.803 1.00 0.00 O ATOM 559 CB SER A 38 -11.876 -3.997 4.947 1.00 0.00 C ATOM 560 OG SER A 38 -12.501 -4.175 6.216 1.00 0.00 O ATOM 0 H SER A 38 -10.136 -2.229 5.052 1.00 0.00 H new ATOM 0 HA SER A 38 -10.190 -4.904 5.890 1.00 0.00 H new ATOM 0 HB2 SER A 38 -12.021 -2.970 4.613 1.00 0.00 H new ATOM 0 HB3 SER A 38 -12.357 -4.642 4.212 1.00 0.00 H new ATOM 0 HG SER A 38 -13.455 -3.964 6.143 1.00 0.00 H new ATOM 565 N ASN A 39 -9.671 -4.388 2.693 1.00 0.00 N ATOM 566 CA ASN A 39 -9.261 -5.017 1.449 1.00 0.00 C ATOM 567 C ASN A 39 -8.061 -5.928 1.715 1.00 0.00 C ATOM 568 O ASN A 39 -7.886 -6.942 1.042 1.00 0.00 O ATOM 569 CB ASN A 39 -8.842 -3.972 0.414 1.00 0.00 C ATOM 570 CG ASN A 39 -9.886 -3.852 -0.698 1.00 0.00 C ATOM 571 OD1 ASN A 39 -10.425 -4.833 -1.186 1.00 0.00 O ATOM 572 ND2 ASN A 39 -10.139 -2.601 -1.071 1.00 0.00 N ATOM 0 H ASN A 39 -9.709 -3.369 2.663 1.00 0.00 H new ATOM 0 HA ASN A 39 -10.108 -5.585 1.064 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.711 -3.005 0.900 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.878 -4.246 -0.015 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -10.820 -2.416 -1.807 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.652 -1.826 -0.621 1.00 0.00 H new ATOM 578 N SER A 40 -7.265 -5.532 2.698 1.00 0.00 N ATOM 579 CA SER A 40 -6.085 -6.299 3.060 1.00 0.00 C ATOM 580 C SER A 40 -6.486 -7.726 3.440 1.00 0.00 C ATOM 581 O SER A 40 -5.631 -8.601 3.568 1.00 0.00 O ATOM 582 CB SER A 40 -5.330 -5.636 4.213 1.00 0.00 C ATOM 583 OG SER A 40 -5.501 -6.341 5.440 1.00 0.00 O ATOM 0 H SER A 40 -7.414 -4.690 3.255 1.00 0.00 H new ATOM 0 HA SER A 40 -5.420 -6.332 2.197 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.269 -5.585 3.969 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.679 -4.610 4.333 1.00 0.00 H new ATOM 0 HG SER A 40 -5.606 -5.700 6.174 1.00 0.00 H new ATOM 588 N ALA A 41 -7.787 -7.917 3.609 1.00 0.00 N ATOM 589 CA ALA A 41 -8.310 -9.223 3.971 1.00 0.00 C ATOM 590 C ALA A 41 -7.862 -10.253 2.933 1.00 0.00 C ATOM 591 O ALA A 41 -7.619 -11.411 3.268 1.00 0.00 O ATOM 592 CB ALA A 41 -9.833 -9.144 4.096 1.00 0.00 C ATOM 0 H ALA A 41 -8.493 -7.189 3.502 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.919 -9.540 4.938 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.227 -10.123 4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.098 -8.420 4.866 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.261 -8.832 3.143 1.00 0.00 H new ATOM 598 N LEU A 42 -7.767 -9.795 1.693 1.00 0.00 N ATOM 599 CA LEU A 42 -7.353 -10.663 0.604 1.00 0.00 C ATOM 600 C LEU A 42 -6.147 -11.492 1.050 1.00 0.00 C ATOM 601 O LEU A 42 -6.290 -12.662 1.403 1.00 0.00 O ATOM 602 CB LEU A 42 -7.103 -9.846 -0.665 1.00 0.00 C ATOM 603 CG LEU A 42 -8.214 -8.876 -1.069 1.00 0.00 C ATOM 604 CD1 LEU A 42 -7.644 -7.496 -1.404 1.00 0.00 C ATOM 605 CD2 LEU A 42 -9.048 -9.445 -2.219 1.00 0.00 C ATOM 0 H LEU A 42 -7.970 -8.834 1.419 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.147 -11.366 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.183 -9.277 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.934 -10.537 -1.491 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.882 -8.750 -0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.456 -6.826 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.130 -7.093 -0.532 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.940 -7.584 -2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.831 -8.735 -2.487 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.406 -9.620 -3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.502 -10.386 -1.908 1.00 0.00 H new ATOM 616 N GLY A 43 -4.986 -10.855 1.019 1.00 0.00 N ATOM 617 CA GLY A 43 -3.756 -11.519 1.415 1.00 0.00 C ATOM 618 C GLY A 43 -2.800 -10.541 2.100 1.00 0.00 C ATOM 619 O GLY A 43 -1.612 -10.826 2.243 1.00 0.00 O ATOM 0 H GLY A 43 -4.871 -9.885 0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.985 -12.343 2.091 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.273 -11.951 0.538 1.00 0.00 H new ATOM 623 N HIS A 44 -3.354 -9.407 2.505 1.00 0.00 N ATOM 624 CA HIS A 44 -2.566 -8.385 3.171 1.00 0.00 C ATOM 625 C HIS A 44 -1.967 -7.438 2.129 1.00 0.00 C ATOM 626 O HIS A 44 -0.772 -7.149 2.162 1.00 0.00 O ATOM 627 CB HIS A 44 -1.506 -9.019 4.074 1.00 0.00 C ATOM 628 CG HIS A 44 -1.264 -8.265 5.360 1.00 0.00 C ATOM 629 ND1 HIS A 44 -2.140 -7.708 6.246 1.00 0.00 N flip ATOM 630 CD2 HIS A 44 0.004 -8.015 5.856 1.00 0.00 C flip ATOM 631 CE1 HIS A 44 -1.445 -7.151 7.229 1.00 0.00 C flip ATOM 632 NE2 HIS A 44 -0.116 -7.338 6.989 1.00 0.00 N flip ATOM 0 H HIS A 44 -4.340 -9.174 2.384 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.208 -7.793 3.823 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.810 -10.038 4.314 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.568 -9.088 3.523 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -3.157 -7.718 6.166 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.933 -8.320 5.398 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.863 -6.634 8.080 1.00 0.00 H new ATOM 640 N VAL A 45 -2.826 -6.981 1.229 1.00 0.00 N ATOM 641 CA VAL A 45 -2.396 -6.073 0.180 1.00 0.00 C ATOM 642 C VAL A 45 -2.517 -4.630 0.678 1.00 0.00 C ATOM 643 O VAL A 45 -1.557 -3.866 0.615 1.00 0.00 O ATOM 644 CB VAL A 45 -3.198 -6.333 -1.098 1.00 0.00 C ATOM 645 CG1 VAL A 45 -3.092 -7.800 -1.520 1.00 0.00 C ATOM 646 CG2 VAL A 45 -4.658 -5.916 -0.924 1.00 0.00 C ATOM 0 H VAL A 45 -3.817 -7.223 1.205 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.349 -6.245 -0.068 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.770 -5.723 -1.893 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.670 -7.959 -2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.047 -8.051 -1.705 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -3.483 -8.436 -0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -5.205 -6.111 -1.847 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -5.105 -6.486 -0.110 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.707 -4.852 -0.692 1.00 0.00 H new ATOM 656 N ASN A 46 -3.708 -4.304 1.161 1.00 0.00 N ATOM 657 CA ASN A 46 -3.967 -2.968 1.669 1.00 0.00 C ATOM 658 C ASN A 46 -2.794 -2.523 2.544 1.00 0.00 C ATOM 659 O ASN A 46 -2.530 -1.328 2.675 1.00 0.00 O ATOM 660 CB ASN A 46 -5.233 -2.941 2.527 1.00 0.00 C ATOM 661 CG ASN A 46 -6.192 -1.846 2.056 1.00 0.00 C ATOM 662 OD1 ASN A 46 -6.501 -0.906 2.769 1.00 0.00 O ATOM 663 ND2 ASN A 46 -6.646 -2.020 0.818 1.00 0.00 N ATOM 0 H ASN A 46 -4.503 -4.942 1.211 1.00 0.00 H new ATOM 0 HA ASN A 46 -4.095 -2.302 0.816 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -5.730 -3.910 2.479 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.966 -2.771 3.570 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.293 -1.344 0.412 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.347 -2.830 0.274 1.00 0.00 H new ATOM 669 N CYS A 47 -2.121 -3.506 3.121 1.00 0.00 N ATOM 670 CA CYS A 47 -0.982 -3.232 3.981 1.00 0.00 C ATOM 671 C CYS A 47 -0.048 -2.267 3.246 1.00 0.00 C ATOM 672 O CYS A 47 0.639 -1.464 3.875 1.00 0.00 O ATOM 673 CB CYS A 47 -0.263 -4.517 4.396 1.00 0.00 C ATOM 674 SG CYS A 47 0.309 -4.382 6.129 1.00 0.00 S ATOM 0 H CYS A 47 -2.342 -4.495 3.010 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.325 -2.771 4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.934 -5.369 4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.586 -4.697 3.737 1.00 0.00 H new ATOM 0 HG CYS A 47 0.445 -5.572 6.635 1.00 0.00 H new ATOM 679 N THR A 48 -0.054 -2.378 1.927 1.00 0.00 N ATOM 680 CA THR A 48 0.783 -1.525 1.099 1.00 0.00 C ATOM 681 C THR A 48 0.309 -0.073 1.179 1.00 0.00 C ATOM 682 O THR A 48 1.103 0.828 1.448 1.00 0.00 O ATOM 683 CB THR A 48 0.775 -2.090 -0.323 1.00 0.00 C ATOM 684 OG1 THR A 48 1.836 -1.399 -0.977 1.00 0.00 O ATOM 685 CG2 THR A 48 -0.474 -1.683 -1.107 1.00 0.00 C ATOM 0 H THR A 48 -0.625 -3.046 1.410 1.00 0.00 H new ATOM 0 HA THR A 48 1.813 -1.517 1.455 1.00 0.00 H new ATOM 0 HB THR A 48 0.840 -3.177 -0.282 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.903 -1.706 -1.905 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.430 -2.110 -2.109 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.362 -2.052 -0.594 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.521 -0.596 -1.177 1.00 0.00 H new ATOM 693 N ILE A 49 -0.981 0.109 0.942 1.00 0.00 N ATOM 694 CA ILE A 49 -1.570 1.436 0.985 1.00 0.00 C ATOM 695 C ILE A 49 -1.730 1.872 2.441 1.00 0.00 C ATOM 696 O ILE A 49 -1.734 3.066 2.740 1.00 0.00 O ATOM 697 CB ILE A 49 -2.875 1.469 0.186 1.00 0.00 C ATOM 698 CG1 ILE A 49 -3.910 0.517 0.787 1.00 0.00 C ATOM 699 CG2 ILE A 49 -2.619 1.176 -1.294 1.00 0.00 C ATOM 700 CD1 ILE A 49 -4.395 1.023 2.148 1.00 0.00 C ATOM 0 H ILE A 49 -1.635 -0.641 0.719 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.911 2.160 0.506 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.288 2.476 0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.757 0.420 0.108 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -3.475 -0.476 0.898 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -3.562 1.205 -1.839 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.941 1.926 -1.701 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.171 0.188 -1.397 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.130 0.328 2.554 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.549 1.096 2.831 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.852 2.006 2.029 1.00 0.00 H new ATOM 711 N LYS A 50 -1.859 0.881 3.312 1.00 0.00 N ATOM 712 CA LYS A 50 -2.019 1.148 4.731 1.00 0.00 C ATOM 713 C LYS A 50 -0.992 2.195 5.168 1.00 0.00 C ATOM 714 O LYS A 50 -1.246 2.972 6.087 1.00 0.00 O ATOM 715 CB LYS A 50 -1.950 -0.154 5.532 1.00 0.00 C ATOM 716 CG LYS A 50 -3.283 -0.903 5.477 1.00 0.00 C ATOM 717 CD LYS A 50 -3.973 -0.895 6.843 1.00 0.00 C ATOM 718 CE LYS A 50 -3.251 -1.817 7.827 1.00 0.00 C ATOM 719 NZ LYS A 50 -3.789 -1.638 9.194 1.00 0.00 N ATOM 0 H LYS A 50 -1.856 -0.108 3.062 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.005 1.566 4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -1.156 -0.787 5.136 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.695 0.066 6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -3.933 -0.441 4.734 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.114 -1.931 5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.993 0.121 7.238 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.009 -1.215 6.733 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.370 -2.855 7.516 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.182 -1.602 7.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.018 -1.730 9.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.218 -0.694 9.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.510 -2.364 9.381 1.00 0.00 H new ATOM 729 N GLU A 51 0.146 2.180 4.490 1.00 0.00 N ATOM 730 CA GLU A 51 1.211 3.118 4.796 1.00 0.00 C ATOM 731 C GLU A 51 0.675 4.551 4.794 1.00 0.00 C ATOM 732 O GLU A 51 1.181 5.408 5.517 1.00 0.00 O ATOM 733 CB GLU A 51 2.375 2.967 3.815 1.00 0.00 C ATOM 734 CG GLU A 51 2.387 4.111 2.799 1.00 0.00 C ATOM 735 CD GLU A 51 3.504 3.919 1.770 1.00 0.00 C ATOM 736 OE1 GLU A 51 3.323 3.047 0.893 1.00 0.00 O ATOM 737 OE2 GLU A 51 4.513 4.648 1.885 1.00 0.00 O ATOM 0 H GLU A 51 0.353 1.533 3.730 1.00 0.00 H new ATOM 0 HA GLU A 51 1.589 2.894 5.794 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.317 2.952 4.363 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.294 2.013 3.293 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.424 4.161 2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.524 5.060 3.317 1.00 0.00 H new ATOM 742 N LEU A 52 -0.342 4.767 3.973 1.00 0.00 N ATOM 743 CA LEU A 52 -0.952 6.081 3.866 1.00 0.00 C ATOM 744 C LEU A 52 -1.456 6.518 5.244 1.00 0.00 C ATOM 745 O LEU A 52 -1.165 7.626 5.692 1.00 0.00 O ATOM 746 CB LEU A 52 -2.037 6.083 2.786 1.00 0.00 C ATOM 747 CG LEU A 52 -2.313 7.430 2.117 1.00 0.00 C ATOM 748 CD1 LEU A 52 -1.277 7.726 1.031 1.00 0.00 C ATOM 749 CD2 LEU A 52 -3.743 7.489 1.574 1.00 0.00 C ATOM 0 H LEU A 52 -0.759 4.053 3.375 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.215 6.818 3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.755 5.367 2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.965 5.723 3.230 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.221 8.211 2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.497 8.690 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.282 7.754 1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.313 6.945 0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.914 8.457 1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.886 6.697 0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.449 7.354 2.393 1.00 0.00 H new ATOM 760 N ARG A 53 -2.201 5.624 5.876 1.00 0.00 N ATOM 761 CA ARG A 53 -2.748 5.904 7.194 1.00 0.00 C ATOM 762 C ARG A 53 -1.633 6.327 8.151 1.00 0.00 C ATOM 763 O ARG A 53 -1.780 7.299 8.890 1.00 0.00 O ATOM 764 CB ARG A 53 -3.464 4.677 7.764 1.00 0.00 C ATOM 765 CG ARG A 53 -4.583 4.212 6.831 1.00 0.00 C ATOM 766 CD ARG A 53 -4.421 2.733 6.475 1.00 0.00 C ATOM 767 NE ARG A 53 -5.469 1.934 7.148 1.00 0.00 N ATOM 768 CZ ARG A 53 -5.439 1.594 8.445 1.00 0.00 C ATOM 769 NH1 ARG A 53 -4.413 1.983 9.215 1.00 0.00 N ATOM 770 NH2 ARG A 53 -6.433 0.866 8.971 1.00 0.00 N ATOM 0 H ARG A 53 -2.439 4.706 5.501 1.00 0.00 H new ATOM 0 HA ARG A 53 -3.469 6.715 7.090 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -2.748 3.869 7.909 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -3.878 4.916 8.744 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.550 4.371 7.309 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.575 4.812 5.921 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -4.488 2.601 5.395 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -3.434 2.383 6.778 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.264 1.622 6.590 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.656 2.537 8.814 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -4.389 1.725 10.202 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.214 0.570 8.385 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -6.409 0.608 9.958 1.00 0.00 H new ATOM 781 N ARG A 54 -0.543 5.575 8.109 1.00 0.00 N ATOM 782 CA ARG A 54 0.596 5.860 8.964 1.00 0.00 C ATOM 783 C ARG A 54 0.123 6.298 10.351 1.00 0.00 C ATOM 784 O ARG A 54 0.834 6.121 11.339 1.00 0.00 O ATOM 785 CB ARG A 54 1.476 6.958 8.363 1.00 0.00 C ATOM 786 CG ARG A 54 2.954 6.564 8.408 1.00 0.00 C ATOM 787 CD ARG A 54 3.655 6.914 7.093 1.00 0.00 C ATOM 788 NE ARG A 54 4.298 5.707 6.526 1.00 0.00 N ATOM 789 CZ ARG A 54 5.303 5.739 5.641 1.00 0.00 C ATOM 790 NH1 ARG A 54 5.787 6.914 5.217 1.00 0.00 N ATOM 791 NH2 ARG A 54 5.825 4.593 5.179 1.00 0.00 N ATOM 0 H ARG A 54 -0.425 4.768 7.496 1.00 0.00 H new ATOM 0 HA ARG A 54 1.183 4.945 9.048 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.177 7.144 7.331 1.00 0.00 H new ATOM 0 HB3 ARG A 54 1.327 7.888 8.911 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.446 7.077 9.234 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.043 5.495 8.599 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.934 7.319 6.383 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.403 7.688 7.265 1.00 0.00 H new ATOM 0 HE ARG A 54 3.955 4.795 6.828 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.390 7.786 5.568 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.552 6.937 4.543 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.457 3.698 5.502 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.590 4.616 4.505 1.00 0.00 H new TER 802 ARG A 54