USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 462 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 GLN : amide:sc= -0.663 K(o=-0.72,f=-5.4) USER MOD Set 1.2: A 76 LYS NZ :NH3+ -113:sc= -0.0571 (180deg=-0.327) USER MOD Set 2.1: A 39 GLN : amide:sc=-0.00714 K(o=1.4,f=-7.2!) USER MOD Set 2.2: A 56 LYS NZ :NH3+ -172:sc= 1.45 (180deg=0.219) USER MOD Set 3.1: A 24 THR OG1 : rot 116:sc= 1.26 USER MOD Set 3.2: A 33 THR OG1 : rot 25:sc= 1.22 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -76:sc= 1.1 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -3.01 K(o=-3,f=-12!) USER MOD Single : A 57 THR OG1 : rot -110:sc= -0.439 USER MOD Single : A 59 GLN : amide:sc= 0.717 K(o=0.72,f=-0.19) USER MOD Single : A 60 GLN :FLIP amide:sc= -0.0286 F(o=-1.3!,f=-0.029) USER MOD Single : A 69 THR OG1 : rot 7:sc= -2.41! USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot -53:sc= -4.68! USER MOD Single : A 84 ASN : amide:sc= -3.35! C(o=-3.4!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.427 0.107 -5.620 1.00 0.00 N ATOM 29 CA LEU A 20 -10.630 -1.015 -5.148 1.00 0.00 C ATOM 30 C LEU A 20 -10.529 -0.957 -3.635 1.00 0.00 C ATOM 31 O LEU A 20 -10.226 0.091 -3.077 1.00 0.00 O ATOM 32 CB LEU A 20 -9.230 -0.974 -5.770 1.00 0.00 C ATOM 33 CG LEU A 20 -8.323 -2.154 -5.410 1.00 0.00 C ATOM 34 CD1 LEU A 20 -8.856 -3.443 -6.017 1.00 0.00 C ATOM 35 CD2 LEU A 20 -6.899 -1.894 -5.872 1.00 0.00 C ATOM 0 HA LEU A 20 -11.112 -1.947 -5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.333 -0.933 -6.854 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.739 -0.051 -5.461 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.317 -2.263 -4.325 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.198 -4.270 -5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.858 -3.638 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.895 -3.346 -7.102 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.270 -2.744 -5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.887 -1.756 -6.953 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.518 -0.995 -5.387 1.00 0.00 H new ATOM 47 N LYS A 21 -10.802 -2.062 -2.964 1.00 0.00 N ATOM 48 CA LYS A 21 -10.697 -2.084 -1.516 1.00 0.00 C ATOM 49 C LYS A 21 -9.252 -2.304 -1.104 1.00 0.00 C ATOM 50 O LYS A 21 -8.532 -3.077 -1.729 1.00 0.00 O ATOM 51 CB LYS A 21 -11.580 -3.180 -0.925 1.00 0.00 C ATOM 52 CG LYS A 21 -13.035 -3.064 -1.306 1.00 0.00 C ATOM 53 CD LYS A 21 -13.829 -4.214 -0.726 1.00 0.00 C ATOM 54 CE LYS A 21 -15.139 -3.725 -0.158 1.00 0.00 C ATOM 55 NZ LYS A 21 -15.958 -4.841 0.386 1.00 0.00 N ATOM 0 H LYS A 21 -11.093 -2.942 -3.390 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.038 -1.123 -1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.205 -4.150 -1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.496 -3.155 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.437 -2.118 -0.944 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.133 -3.058 -2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.018 -4.959 -1.499 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.249 -4.705 0.055 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.944 -2.999 0.632 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.701 -3.207 -0.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.849 -4.464 0.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.166 -5.521 -0.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.432 -5.319 1.145 1.00 0.00 H new ATOM 69 N CYS A 22 -8.828 -1.626 -0.055 1.00 0.00 N ATOM 70 CA CYS A 22 -7.453 -1.741 0.392 1.00 0.00 C ATOM 71 C CYS A 22 -7.333 -1.248 1.832 1.00 0.00 C ATOM 72 O CYS A 22 -8.149 -0.441 2.288 1.00 0.00 O ATOM 73 CB CYS A 22 -6.543 -0.939 -0.546 1.00 0.00 C ATOM 74 SG CYS A 22 -4.790 -1.417 -0.483 1.00 0.00 S ATOM 0 H CYS A 22 -9.408 -0.996 0.499 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.142 -2.785 0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.902 -1.056 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.628 0.119 -0.297 1.00 0.00 H new ATOM 79 N PHE A 23 -6.340 -1.752 2.554 1.00 0.00 N ATOM 80 CA PHE A 23 -6.159 -1.362 3.948 1.00 0.00 C ATOM 81 C PHE A 23 -5.428 -0.032 4.057 1.00 0.00 C ATOM 82 O PHE A 23 -4.361 0.143 3.474 1.00 0.00 O ATOM 83 CB PHE A 23 -5.363 -2.419 4.714 1.00 0.00 C ATOM 84 CG PHE A 23 -6.130 -3.656 5.079 1.00 0.00 C ATOM 85 CD1 PHE A 23 -6.182 -4.742 4.221 1.00 0.00 C ATOM 86 CD2 PHE A 23 -6.779 -3.739 6.298 1.00 0.00 C ATOM 87 CE1 PHE A 23 -6.870 -5.887 4.572 1.00 0.00 C ATOM 88 CE2 PHE A 23 -7.471 -4.879 6.655 1.00 0.00 C ATOM 89 CZ PHE A 23 -7.517 -5.955 5.790 1.00 0.00 C ATOM 0 H PHE A 23 -5.656 -2.423 2.204 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.154 -1.266 4.382 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.502 -2.709 4.112 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.976 -1.968 5.628 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.679 -4.693 3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.744 -2.901 6.979 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.902 -6.728 3.895 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.975 -4.929 7.609 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.058 -6.848 6.066 1.00 0.00 H new ATOM 99 N THR A 24 -5.997 0.885 4.816 1.00 0.00 N ATOM 100 CA THR A 24 -5.343 2.151 5.098 1.00 0.00 C ATOM 101 C THR A 24 -4.939 2.200 6.570 1.00 0.00 C ATOM 102 O THR A 24 -5.721 1.817 7.443 1.00 0.00 O ATOM 103 CB THR A 24 -6.270 3.336 4.763 1.00 0.00 C ATOM 104 OG1 THR A 24 -6.716 3.225 3.407 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.556 4.668 4.953 1.00 0.00 C ATOM 0 H THR A 24 -6.914 0.777 5.250 1.00 0.00 H new ATOM 0 HA THR A 24 -4.453 2.231 4.474 1.00 0.00 H new ATOM 0 HB THR A 24 -7.122 3.304 5.442 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.688 3.100 3.391 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.236 5.484 4.709 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.233 4.763 5.990 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.687 4.712 4.297 1.00 0.00 H new ATOM 113 N ARG A 25 -3.713 2.634 6.845 1.00 0.00 N ATOM 114 CA ARG A 25 -3.225 2.653 8.219 1.00 0.00 C ATOM 115 C ARG A 25 -3.639 3.920 8.948 1.00 0.00 C ATOM 116 O ARG A 25 -3.161 5.013 8.642 1.00 0.00 O ATOM 117 CB ARG A 25 -1.699 2.526 8.265 1.00 0.00 C ATOM 118 CG ARG A 25 -1.180 1.183 7.793 1.00 0.00 C ATOM 119 CD ARG A 25 -1.698 0.039 8.650 1.00 0.00 C ATOM 120 NE ARG A 25 -1.175 0.077 10.015 1.00 0.00 N ATOM 121 CZ ARG A 25 -0.316 -0.822 10.504 1.00 0.00 C ATOM 122 NH1 ARG A 25 0.138 -1.798 9.729 1.00 0.00 N ATOM 123 NH2 ARG A 25 0.089 -0.743 11.763 1.00 0.00 N ATOM 0 H ARG A 25 -3.049 2.972 6.148 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.676 1.797 8.721 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.260 3.311 7.649 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.361 2.696 9.287 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.478 1.023 6.757 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.090 1.188 7.815 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.787 0.077 8.681 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.425 -0.909 8.187 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.483 0.832 10.628 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.169 -1.863 8.758 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.794 -2.484 10.104 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.255 0.006 12.363 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.745 -1.432 12.132 1.00 0.00 H new ATOM 182 N ARG A 30 -5.553 -0.590 10.963 1.00 0.00 N ATOM 183 CA ARG A 30 -5.705 -0.687 9.521 1.00 0.00 C ATOM 184 C ARG A 30 -7.163 -0.956 9.164 1.00 0.00 C ATOM 185 O ARG A 30 -7.693 -2.030 9.445 1.00 0.00 O ATOM 186 CB ARG A 30 -4.796 -1.772 8.940 1.00 0.00 C ATOM 187 CG ARG A 30 -4.696 -3.025 9.793 1.00 0.00 C ATOM 188 CD ARG A 30 -3.751 -4.033 9.166 1.00 0.00 C ATOM 189 NE ARG A 30 -3.295 -5.037 10.124 1.00 0.00 N ATOM 190 CZ ARG A 30 -2.025 -5.438 10.218 1.00 0.00 C ATOM 191 NH1 ARG A 30 -1.114 -4.949 9.391 1.00 0.00 N ATOM 192 NH2 ARG A 30 -1.666 -6.335 11.128 1.00 0.00 N ATOM 0 HA ARG A 30 -5.406 0.264 9.081 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.164 -2.048 7.952 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.797 -1.358 8.804 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.345 -2.763 10.791 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.684 -3.470 9.909 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.252 -4.529 8.335 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.888 -3.510 8.753 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.982 -5.453 10.753 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.383 -4.266 8.682 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.144 -5.255 9.462 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.363 -6.724 11.763 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.693 -6.635 11.192 1.00 0.00 H new ATOM 206 N THR A 31 -7.798 0.010 8.523 1.00 0.00 N ATOM 207 CA THR A 31 -9.199 -0.120 8.159 1.00 0.00 C ATOM 208 C THR A 31 -9.344 -0.536 6.694 1.00 0.00 C ATOM 209 O THR A 31 -8.610 -0.053 5.826 1.00 0.00 O ATOM 210 CB THR A 31 -9.959 1.206 8.393 1.00 0.00 C ATOM 211 OG1 THR A 31 -9.891 1.590 9.773 1.00 0.00 O ATOM 212 CG2 THR A 31 -11.422 1.087 7.986 1.00 0.00 C ATOM 0 H THR A 31 -7.367 0.891 8.244 1.00 0.00 H new ATOM 0 HA THR A 31 -9.631 -0.893 8.795 1.00 0.00 H new ATOM 0 HB THR A 31 -9.480 1.965 7.775 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.376 2.432 9.903 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.927 2.036 8.163 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.486 0.834 6.928 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.901 0.305 8.575 1.00 0.00 H new ATOM 220 N VAL A 32 -10.272 -1.451 6.429 1.00 0.00 N ATOM 221 CA VAL A 32 -10.607 -1.810 5.058 1.00 0.00 C ATOM 222 C VAL A 32 -11.381 -0.670 4.412 1.00 0.00 C ATOM 223 O VAL A 32 -12.546 -0.438 4.737 1.00 0.00 O ATOM 224 CB VAL A 32 -11.463 -3.096 4.988 1.00 0.00 C ATOM 225 CG1 VAL A 32 -11.805 -3.444 3.545 1.00 0.00 C ATOM 226 CG2 VAL A 32 -10.753 -4.259 5.661 1.00 0.00 C ATOM 0 H VAL A 32 -10.801 -1.954 7.141 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.672 -1.994 4.528 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.393 -2.907 5.524 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.407 -4.352 3.523 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.367 -2.625 3.097 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.886 -3.604 2.982 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.376 -5.151 5.598 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.803 -4.444 5.160 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.570 -4.017 6.708 1.00 0.00 H new ATOM 236 N THR A 33 -10.734 0.049 3.518 1.00 0.00 N ATOM 237 CA THR A 33 -11.368 1.181 2.876 1.00 0.00 C ATOM 238 C THR A 33 -11.459 0.982 1.372 1.00 0.00 C ATOM 239 O THR A 33 -10.609 0.329 0.769 1.00 0.00 O ATOM 240 CB THR A 33 -10.610 2.486 3.176 1.00 0.00 C ATOM 241 OG1 THR A 33 -9.197 2.270 3.057 1.00 0.00 O ATOM 242 CG2 THR A 33 -10.936 2.998 4.573 1.00 0.00 C ATOM 0 H THR A 33 -9.775 -0.129 3.221 1.00 0.00 H new ATOM 0 HA THR A 33 -12.377 1.256 3.283 1.00 0.00 H new ATOM 0 HB THR A 33 -10.926 3.237 2.452 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.031 1.518 2.451 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.387 3.921 4.759 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.006 3.190 4.649 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.648 2.249 5.311 1.00 0.00 H new ATOM 250 N THR A 34 -12.503 1.529 0.777 1.00 0.00 N ATOM 251 CA THR A 34 -12.635 1.484 -0.661 1.00 0.00 C ATOM 252 C THR A 34 -11.925 2.690 -1.273 1.00 0.00 C ATOM 253 O THR A 34 -12.238 3.840 -0.962 1.00 0.00 O ATOM 254 CB THR A 34 -14.123 1.438 -1.087 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.241 1.439 -2.513 1.00 0.00 O ATOM 256 CG2 THR A 34 -14.904 2.607 -0.500 1.00 0.00 C ATOM 0 H THR A 34 -13.263 2.004 1.264 1.00 0.00 H new ATOM 0 HA THR A 34 -12.168 0.571 -1.030 1.00 0.00 H new ATOM 0 HB THR A 34 -14.547 0.513 -0.697 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.188 1.408 -2.763 1.00 0.00 H new ATOM 0 HG21 THR A 34 -15.945 2.545 -0.818 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.854 2.568 0.588 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.473 3.545 -0.850 1.00 0.00 H new ATOM 264 N CYS A 35 -10.943 2.422 -2.108 1.00 0.00 N ATOM 265 CA CYS A 35 -10.152 3.474 -2.714 1.00 0.00 C ATOM 266 C CYS A 35 -10.682 3.770 -4.115 1.00 0.00 C ATOM 267 O CYS A 35 -11.184 2.875 -4.796 1.00 0.00 O ATOM 268 CB CYS A 35 -8.681 3.046 -2.743 1.00 0.00 C ATOM 269 SG CYS A 35 -8.282 1.754 -1.513 1.00 0.00 S ATOM 0 H CYS A 35 -10.672 1.478 -2.384 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.228 4.390 -2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.436 2.678 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.052 3.918 -2.562 1.00 0.00 H new ATOM 274 N ALA A 36 -10.587 5.028 -4.528 1.00 0.00 N ATOM 275 CA ALA A 36 -11.202 5.470 -5.775 1.00 0.00 C ATOM 276 C ALA A 36 -10.497 4.893 -7.003 1.00 0.00 C ATOM 277 O ALA A 36 -9.391 4.367 -6.906 1.00 0.00 O ATOM 278 CB ALA A 36 -11.209 6.988 -5.834 1.00 0.00 C ATOM 0 H ALA A 36 -10.091 5.760 -4.019 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.226 5.098 -5.790 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.669 7.314 -6.767 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.778 7.382 -4.992 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.185 7.359 -5.786 1.00 0.00 H new ATOM 284 N GLU A 37 -11.156 5.018 -8.157 1.00 0.00 N ATOM 285 CA GLU A 37 -10.627 4.518 -9.428 1.00 0.00 C ATOM 286 C GLU A 37 -9.248 5.095 -9.725 1.00 0.00 C ATOM 287 O GLU A 37 -8.386 4.410 -10.280 1.00 0.00 O ATOM 288 CB GLU A 37 -11.589 4.870 -10.560 1.00 0.00 C ATOM 289 CG GLU A 37 -12.169 3.657 -11.260 1.00 0.00 C ATOM 290 CD GLU A 37 -13.295 4.015 -12.204 1.00 0.00 C ATOM 291 OE1 GLU A 37 -14.422 4.253 -11.716 1.00 0.00 O ATOM 292 OE2 GLU A 37 -13.068 4.029 -13.424 1.00 0.00 O ATOM 0 H GLU A 37 -12.068 5.467 -8.237 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.528 3.435 -9.350 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -12.404 5.473 -10.159 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -11.067 5.487 -11.292 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -11.380 3.151 -11.816 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -12.535 2.952 -10.514 1.00 0.00 H new ATOM 299 N GLU A 38 -9.061 6.357 -9.355 1.00 0.00 N ATOM 300 CA GLU A 38 -7.769 7.024 -9.473 1.00 0.00 C ATOM 301 C GLU A 38 -6.667 6.179 -8.849 1.00 0.00 C ATOM 302 O GLU A 38 -5.622 5.937 -9.457 1.00 0.00 O ATOM 303 CB GLU A 38 -7.822 8.381 -8.781 1.00 0.00 C ATOM 304 CG GLU A 38 -8.607 8.315 -7.495 1.00 0.00 C ATOM 305 CD GLU A 38 -8.370 9.484 -6.567 1.00 0.00 C ATOM 306 OE1 GLU A 38 -8.679 10.626 -6.959 1.00 0.00 O ATOM 307 OE2 GLU A 38 -7.884 9.249 -5.440 1.00 0.00 O ATOM 0 H GLU A 38 -9.798 6.945 -8.966 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.549 7.161 -10.532 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.809 8.724 -8.573 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.276 9.114 -9.448 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.670 8.263 -7.733 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.352 7.393 -6.973 1.00 0.00 H new ATOM 314 N GLN A 39 -6.925 5.710 -7.640 1.00 0.00 N ATOM 315 CA GLN A 39 -5.930 4.964 -6.910 1.00 0.00 C ATOM 316 C GLN A 39 -6.223 3.473 -6.999 1.00 0.00 C ATOM 317 O GLN A 39 -6.776 2.873 -6.077 1.00 0.00 O ATOM 318 CB GLN A 39 -5.871 5.445 -5.458 1.00 0.00 C ATOM 319 CG GLN A 39 -5.653 6.948 -5.352 1.00 0.00 C ATOM 320 CD GLN A 39 -5.328 7.415 -3.947 1.00 0.00 C ATOM 321 OE1 GLN A 39 -4.160 7.477 -3.553 1.00 0.00 O ATOM 322 NE2 GLN A 39 -6.353 7.772 -3.194 1.00 0.00 N ATOM 0 H GLN A 39 -7.811 5.835 -7.151 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.950 5.136 -7.356 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.799 5.179 -4.952 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.065 4.926 -4.939 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.841 7.237 -6.019 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.549 7.462 -5.699 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.303 7.705 -3.560 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.195 8.115 -2.247 1.00 0.00 H new ATOM 331 N THR A 40 -5.865 2.891 -8.138 1.00 0.00 N ATOM 332 CA THR A 40 -6.164 1.493 -8.411 1.00 0.00 C ATOM 333 C THR A 40 -5.014 0.577 -7.994 1.00 0.00 C ATOM 334 O THR A 40 -4.968 -0.598 -8.365 1.00 0.00 O ATOM 335 CB THR A 40 -6.461 1.301 -9.906 1.00 0.00 C ATOM 336 OG1 THR A 40 -6.306 2.557 -10.590 1.00 0.00 O ATOM 337 CG2 THR A 40 -7.873 0.771 -10.114 1.00 0.00 C ATOM 0 H THR A 40 -5.366 3.369 -8.888 1.00 0.00 H new ATOM 0 HA THR A 40 -7.041 1.222 -7.823 1.00 0.00 H new ATOM 0 HB THR A 40 -5.759 0.572 -10.311 1.00 0.00 H new ATOM 0 HG1 THR A 40 -7.079 3.130 -10.402 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.060 0.643 -11.180 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.979 -0.189 -9.609 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.592 1.479 -9.702 1.00 0.00 H new ATOM 345 N ARG A 41 -4.077 1.126 -7.239 1.00 0.00 N ATOM 346 CA ARG A 41 -3.003 0.330 -6.670 1.00 0.00 C ATOM 347 C ARG A 41 -3.010 0.448 -5.160 1.00 0.00 C ATOM 348 O ARG A 41 -3.794 1.200 -4.579 1.00 0.00 O ATOM 349 CB ARG A 41 -1.631 0.764 -7.194 1.00 0.00 C ATOM 350 CG ARG A 41 -1.288 0.240 -8.570 1.00 0.00 C ATOM 351 CD ARG A 41 -1.107 -1.266 -8.584 1.00 0.00 C ATOM 352 NE ARG A 41 0.228 -1.631 -9.062 1.00 0.00 N ATOM 353 CZ ARG A 41 0.468 -2.436 -10.095 1.00 0.00 C ATOM 354 NH1 ARG A 41 -0.535 -2.966 -10.786 1.00 0.00 N ATOM 355 NH2 ARG A 41 1.723 -2.705 -10.438 1.00 0.00 N ATOM 0 H ARG A 41 -4.038 2.118 -7.006 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.176 -0.704 -6.969 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.592 1.853 -7.214 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.867 0.431 -6.492 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.078 0.515 -9.269 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.373 0.717 -8.920 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.259 -1.663 -7.580 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.863 -1.721 -9.224 1.00 0.00 H new ATOM 0 HE ARG A 41 1.031 -1.241 -8.569 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.499 -2.757 -10.527 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.341 -3.582 -11.576 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.495 -2.296 -9.911 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.915 -3.321 -11.228 1.00 0.00 H new ATOM 369 N CYS A 42 -2.101 -0.270 -4.545 1.00 0.00 N ATOM 370 CA CYS A 42 -1.988 -0.217 -3.094 1.00 0.00 C ATOM 371 C CYS A 42 -0.557 0.046 -2.694 1.00 0.00 C ATOM 372 O CYS A 42 0.335 0.074 -3.534 1.00 0.00 O ATOM 373 CB CYS A 42 -2.473 -1.504 -2.410 1.00 0.00 C ATOM 374 SG CYS A 42 -4.281 -1.735 -2.426 1.00 0.00 S ATOM 0 H CYS A 42 -1.437 -0.889 -5.009 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.633 0.596 -2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.006 -2.359 -2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.129 -1.502 -1.376 1.00 0.00 H new ATOM 379 N LEU A 43 -0.352 0.261 -1.418 1.00 0.00 N ATOM 380 CA LEU A 43 0.976 0.451 -0.893 1.00 0.00 C ATOM 381 C LEU A 43 1.200 -0.491 0.269 1.00 0.00 C ATOM 382 O LEU A 43 0.536 -0.382 1.300 1.00 0.00 O ATOM 383 CB LEU A 43 1.161 1.889 -0.418 1.00 0.00 C ATOM 384 CG LEU A 43 2.342 2.655 -1.018 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.671 3.874 -0.173 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.563 1.762 -1.186 1.00 0.00 C ATOM 0 H LEU A 43 -1.094 0.309 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 43 1.697 0.243 -1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.248 2.442 -0.638 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.275 1.879 0.666 1.00 0.00 H new ATOM 0 HG LEU A 43 2.049 2.993 -2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.513 4.406 -0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.805 4.534 -0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.932 3.557 0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.381 2.341 -1.615 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.865 1.372 -0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.319 0.933 -1.850 1.00 0.00 H new ATOM 398 N PHE A 44 2.096 -1.433 0.081 1.00 0.00 N ATOM 399 CA PHE A 44 2.530 -2.292 1.159 1.00 0.00 C ATOM 400 C PHE A 44 4.041 -2.207 1.271 1.00 0.00 C ATOM 401 O PHE A 44 4.776 -2.805 0.486 1.00 0.00 O ATOM 402 CB PHE A 44 2.055 -3.733 0.938 1.00 0.00 C ATOM 403 CG PHE A 44 2.655 -4.750 1.878 1.00 0.00 C ATOM 404 CD1 PHE A 44 3.065 -4.407 3.161 1.00 0.00 C ATOM 405 CD2 PHE A 44 2.821 -6.055 1.459 1.00 0.00 C ATOM 406 CE1 PHE A 44 3.631 -5.352 3.996 1.00 0.00 C ATOM 407 CE2 PHE A 44 3.379 -7.000 2.290 1.00 0.00 C ATOM 408 CZ PHE A 44 3.786 -6.652 3.555 1.00 0.00 C ATOM 0 H PHE A 44 2.542 -1.625 -0.816 1.00 0.00 H new ATOM 0 HA PHE A 44 2.087 -1.959 2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.970 -3.762 1.039 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.288 -4.024 -0.086 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.940 -3.392 3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.509 -6.339 0.465 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.951 -5.075 4.990 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.497 -8.017 1.947 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.227 -7.394 4.204 1.00 0.00 H new ATOM 418 N VAL A 45 4.486 -1.408 2.219 1.00 0.00 N ATOM 419 CA VAL A 45 5.904 -1.242 2.465 1.00 0.00 C ATOM 420 C VAL A 45 6.277 -2.018 3.723 1.00 0.00 C ATOM 421 O VAL A 45 5.563 -1.939 4.725 1.00 0.00 O ATOM 422 CB VAL A 45 6.264 0.257 2.635 1.00 0.00 C ATOM 423 CG1 VAL A 45 7.772 0.450 2.670 1.00 0.00 C ATOM 424 CG2 VAL A 45 5.634 1.095 1.518 1.00 0.00 C ATOM 0 H VAL A 45 3.883 -0.861 2.834 1.00 0.00 H new ATOM 0 HA VAL A 45 6.464 -1.624 1.612 1.00 0.00 H new ATOM 0 HB VAL A 45 5.858 0.598 3.587 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.001 1.509 2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.191 -0.109 3.507 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.207 0.088 1.738 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.899 2.143 1.656 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.004 0.751 0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.550 0.988 1.550 1.00 0.00 H new ATOM 434 N GLN A 46 7.359 -2.793 3.667 1.00 0.00 N ATOM 435 CA GLN A 46 7.773 -3.554 4.841 1.00 0.00 C ATOM 436 C GLN A 46 8.596 -2.675 5.766 1.00 0.00 C ATOM 437 O GLN A 46 9.418 -1.877 5.316 1.00 0.00 O ATOM 438 CB GLN A 46 8.618 -4.780 4.492 1.00 0.00 C ATOM 439 CG GLN A 46 8.507 -5.273 3.066 1.00 0.00 C ATOM 440 CD GLN A 46 7.208 -5.974 2.751 1.00 0.00 C ATOM 441 OE1 GLN A 46 6.678 -5.843 1.648 1.00 0.00 O ATOM 442 NE2 GLN A 46 6.720 -6.764 3.688 1.00 0.00 N ATOM 0 H GLN A 46 7.950 -2.909 2.844 1.00 0.00 H new ATOM 0 HA GLN A 46 6.855 -3.892 5.321 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.663 -4.547 4.695 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.337 -5.594 5.161 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.622 -4.425 2.391 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.333 -5.955 2.864 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.194 -6.841 4.588 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.869 -7.298 3.513 1.00 0.00 H new ATOM 451 N LEU A 47 8.378 -2.844 7.054 1.00 0.00 N ATOM 452 CA LEU A 47 9.107 -2.072 8.054 1.00 0.00 C ATOM 453 C LEU A 47 9.601 -3.005 9.146 1.00 0.00 C ATOM 454 O LEU A 47 8.996 -4.044 9.396 1.00 0.00 O ATOM 455 CB LEU A 47 8.228 -0.985 8.708 1.00 0.00 C ATOM 456 CG LEU A 47 7.863 0.237 7.857 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.109 0.934 7.341 1.00 0.00 C ATOM 458 CD2 LEU A 47 6.946 -0.140 6.717 1.00 0.00 C ATOM 0 H LEU A 47 7.704 -3.507 7.438 1.00 0.00 H new ATOM 0 HA LEU A 47 9.937 -1.582 7.544 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.301 -1.455 9.037 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.741 -0.631 9.602 1.00 0.00 H new ATOM 0 HG LEU A 47 7.326 0.936 8.498 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.821 1.797 6.741 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.716 1.265 8.184 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.686 0.242 6.728 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.707 0.749 6.133 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.441 -0.871 6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.027 -0.570 7.116 1.00 0.00 H new ATOM 470 N PRO A 48 10.710 -2.655 9.807 1.00 0.00 N ATOM 471 CA PRO A 48 11.187 -3.373 10.986 1.00 0.00 C ATOM 472 C PRO A 48 10.400 -2.985 12.237 1.00 0.00 C ATOM 473 O PRO A 48 10.701 -3.437 13.339 1.00 0.00 O ATOM 474 CB PRO A 48 12.654 -2.931 11.122 1.00 0.00 C ATOM 475 CG PRO A 48 12.941 -2.081 9.925 1.00 0.00 C ATOM 476 CD PRO A 48 11.617 -1.567 9.441 1.00 0.00 C ATOM 0 HA PRO A 48 11.070 -4.452 10.882 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.809 -2.371 12.044 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.320 -3.793 11.157 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.606 -1.257 10.185 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.440 -2.660 9.148 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.343 -0.629 9.924 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.620 -1.383 8.367 1.00 0.00 H new ATOM 484 N TYR A 49 9.393 -2.135 12.053 1.00 0.00 N ATOM 485 CA TYR A 49 8.606 -1.621 13.169 1.00 0.00 C ATOM 486 C TYR A 49 7.121 -1.908 12.965 1.00 0.00 C ATOM 487 O TYR A 49 6.378 -2.110 13.924 1.00 0.00 O ATOM 488 CB TYR A 49 8.800 -0.106 13.301 1.00 0.00 C ATOM 489 CG TYR A 49 10.212 0.366 13.029 1.00 0.00 C ATOM 490 CD1 TYR A 49 11.220 0.200 13.968 1.00 0.00 C ATOM 491 CD2 TYR A 49 10.533 0.979 11.822 1.00 0.00 C ATOM 492 CE1 TYR A 49 12.508 0.631 13.714 1.00 0.00 C ATOM 493 CE2 TYR A 49 11.818 1.412 11.562 1.00 0.00 C ATOM 494 CZ TYR A 49 12.801 1.235 12.510 1.00 0.00 C ATOM 495 OH TYR A 49 14.083 1.660 12.253 1.00 0.00 O ATOM 0 H TYR A 49 9.103 -1.787 11.139 1.00 0.00 H new ATOM 0 HA TYR A 49 8.949 -2.121 14.075 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.122 0.397 12.612 1.00 0.00 H new ATOM 0 HB3 TYR A 49 8.515 0.199 14.308 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.994 -0.273 14.912 1.00 0.00 H new ATOM 0 HD2 TYR A 49 9.764 1.118 11.076 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.282 0.495 14.455 1.00 0.00 H new ATOM 0 HE2 TYR A 49 12.051 1.887 10.620 1.00 0.00 H new ATOM 0 HH TYR A 49 14.121 2.063 11.361 1.00 0.00 H new ATOM 505 N SER A 50 6.704 -1.918 11.706 1.00 0.00 N ATOM 506 CA SER A 50 5.293 -2.038 11.369 1.00 0.00 C ATOM 507 C SER A 50 5.143 -2.285 9.872 1.00 0.00 C ATOM 508 O SER A 50 6.050 -2.827 9.240 1.00 0.00 O ATOM 509 CB SER A 50 4.554 -0.762 11.786 1.00 0.00 C ATOM 510 OG SER A 50 5.257 0.397 11.366 1.00 0.00 O ATOM 0 H SER A 50 7.325 -1.844 10.900 1.00 0.00 H new ATOM 0 HA SER A 50 4.858 -2.882 11.905 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.553 -0.760 11.354 1.00 0.00 H new ATOM 0 HB3 SER A 50 4.434 -0.745 12.869 1.00 0.00 H new ATOM 0 HG SER A 50 4.764 1.197 11.643 1.00 0.00 H new ATOM 516 N GLU A 51 3.996 -1.921 9.312 1.00 0.00 N ATOM 517 CA GLU A 51 3.806 -2.063 7.877 1.00 0.00 C ATOM 518 C GLU A 51 3.038 -0.865 7.320 1.00 0.00 C ATOM 519 O GLU A 51 2.010 -0.467 7.871 1.00 0.00 O ATOM 520 CB GLU A 51 3.038 -3.357 7.542 1.00 0.00 C ATOM 521 CG GLU A 51 3.201 -4.486 8.560 1.00 0.00 C ATOM 522 CD GLU A 51 2.150 -4.454 9.662 1.00 0.00 C ATOM 523 OE1 GLU A 51 2.066 -3.439 10.395 1.00 0.00 O ATOM 524 OE2 GLU A 51 1.383 -5.433 9.783 1.00 0.00 O ATOM 0 H GLU A 51 3.200 -1.533 9.818 1.00 0.00 H new ATOM 0 HA GLU A 51 4.793 -2.111 7.418 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.978 -3.120 7.452 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.369 -3.716 6.567 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.147 -5.444 8.043 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.192 -4.422 9.009 1.00 0.00 H new ATOM 531 N ILE A 52 3.537 -0.286 6.234 1.00 0.00 N ATOM 532 CA ILE A 52 2.828 0.816 5.594 1.00 0.00 C ATOM 533 C ILE A 52 1.744 0.281 4.682 1.00 0.00 C ATOM 534 O ILE A 52 1.998 -0.587 3.847 1.00 0.00 O ATOM 535 CB ILE A 52 3.757 1.727 4.777 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.755 2.415 5.696 1.00 0.00 C ATOM 537 CG2 ILE A 52 2.959 2.765 3.991 1.00 0.00 C ATOM 538 CD1 ILE A 52 4.117 3.116 6.871 1.00 0.00 C ATOM 0 H ILE A 52 4.413 -0.554 5.785 1.00 0.00 H new ATOM 0 HA ILE A 52 2.395 1.412 6.397 1.00 0.00 H new ATOM 0 HB ILE A 52 4.299 1.107 4.063 1.00 0.00 H new ATOM 0 HG12 ILE A 52 5.463 1.674 6.067 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.327 3.141 5.118 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.643 3.395 3.422 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.278 2.259 3.307 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.386 3.383 4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 52 4.891 3.583 7.480 1.00 0.00 H new ATOM 0 HD12 ILE A 52 3.430 3.881 6.509 1.00 0.00 H new ATOM 0 HD13 ILE A 52 3.569 2.391 7.473 1.00 0.00 H new ATOM 550 N GLN A 53 0.538 0.799 4.849 1.00 0.00 N ATOM 551 CA GLN A 53 -0.578 0.374 4.022 1.00 0.00 C ATOM 552 C GLN A 53 -1.366 1.603 3.579 1.00 0.00 C ATOM 553 O GLN A 53 -1.688 2.463 4.400 1.00 0.00 O ATOM 554 CB GLN A 53 -1.466 -0.606 4.796 1.00 0.00 C ATOM 555 CG GLN A 53 -0.676 -1.615 5.619 1.00 0.00 C ATOM 556 CD GLN A 53 -1.532 -2.723 6.193 1.00 0.00 C ATOM 557 OE1 GLN A 53 -1.311 -3.170 7.319 1.00 0.00 O ATOM 558 NE2 GLN A 53 -2.478 -3.206 5.411 1.00 0.00 N ATOM 0 H GLN A 53 0.308 1.509 5.544 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.208 -0.144 3.137 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.124 -0.044 5.458 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.103 -1.141 4.092 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.102 -2.053 4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.174 -1.094 6.434 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.628 -2.806 4.485 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.060 -3.979 5.733 1.00 0.00 H new ATOM 567 N GLU A 54 -1.663 1.675 2.286 1.00 0.00 N ATOM 568 CA GLU A 54 -2.220 2.885 1.690 1.00 0.00 C ATOM 569 C GLU A 54 -2.749 2.575 0.284 1.00 0.00 C ATOM 570 O GLU A 54 -2.246 1.667 -0.371 1.00 0.00 O ATOM 571 CB GLU A 54 -1.098 3.945 1.653 1.00 0.00 C ATOM 572 CG GLU A 54 -1.213 4.994 0.563 1.00 0.00 C ATOM 573 CD GLU A 54 -2.296 6.028 0.820 1.00 0.00 C ATOM 574 OE1 GLU A 54 -3.471 5.649 0.966 1.00 0.00 O ATOM 575 OE2 GLU A 54 -1.966 7.235 0.830 1.00 0.00 O ATOM 0 H GLU A 54 -1.527 0.907 1.628 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.059 3.264 2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.072 4.452 2.617 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.143 3.432 1.537 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.255 5.503 0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.415 4.498 -0.386 1.00 0.00 H new ATOM 582 N CYS A 55 -3.773 3.292 -0.167 1.00 0.00 N ATOM 583 CA CYS A 55 -4.205 3.152 -1.556 1.00 0.00 C ATOM 584 C CYS A 55 -3.499 4.205 -2.395 1.00 0.00 C ATOM 585 O CYS A 55 -3.459 5.371 -2.014 1.00 0.00 O ATOM 586 CB CYS A 55 -5.721 3.332 -1.711 1.00 0.00 C ATOM 587 SG CYS A 55 -6.732 2.505 -0.446 1.00 0.00 S ATOM 0 H CYS A 55 -4.308 3.959 0.390 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.952 2.145 -1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.948 4.398 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -6.017 2.958 -2.691 1.00 0.00 H new ATOM 592 N LYS A 56 -2.934 3.817 -3.525 1.00 0.00 N ATOM 593 CA LYS A 56 -2.227 4.798 -4.334 1.00 0.00 C ATOM 594 C LYS A 56 -2.521 4.589 -5.809 1.00 0.00 C ATOM 595 O LYS A 56 -2.910 3.499 -6.216 1.00 0.00 O ATOM 596 CB LYS A 56 -0.719 4.721 -4.064 1.00 0.00 C ATOM 597 CG LYS A 56 0.024 6.016 -4.374 1.00 0.00 C ATOM 598 CD LYS A 56 -0.661 7.214 -3.726 1.00 0.00 C ATOM 599 CE LYS A 56 -0.841 7.022 -2.227 1.00 0.00 C ATOM 600 NZ LYS A 56 -1.930 7.880 -1.681 1.00 0.00 N ATOM 0 H LYS A 56 -2.947 2.866 -3.895 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.577 5.793 -4.058 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.559 4.462 -3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.292 3.915 -4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.051 5.944 -4.016 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.072 6.161 -5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.071 8.112 -3.909 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.634 7.371 -4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.066 5.976 -2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.094 7.254 -1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.930 7.822 -0.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.774 8.866 -1.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.847 7.552 -2.047 1.00 0.00 H new ATOM 614 N THR A 57 -2.367 5.642 -6.601 1.00 0.00 N ATOM 615 CA THR A 57 -2.573 5.527 -8.033 1.00 0.00 C ATOM 616 C THR A 57 -1.507 4.626 -8.627 1.00 0.00 C ATOM 617 O THR A 57 -0.420 4.498 -8.066 1.00 0.00 O ATOM 618 CB THR A 57 -2.555 6.903 -8.730 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.239 7.465 -8.690 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.525 7.868 -8.066 1.00 0.00 C ATOM 0 H THR A 57 -2.103 6.573 -6.279 1.00 0.00 H new ATOM 0 HA THR A 57 -3.559 5.093 -8.198 1.00 0.00 H new ATOM 0 HB THR A 57 -2.860 6.750 -9.765 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.230 8.234 -8.083 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.490 8.829 -8.579 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.536 7.464 -8.121 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.245 8.004 -7.021 1.00 0.00 H new ATOM 628 N VAL A 58 -1.823 3.986 -9.741 1.00 0.00 N ATOM 629 CA VAL A 58 -0.909 3.018 -10.329 1.00 0.00 C ATOM 630 C VAL A 58 0.432 3.678 -10.670 1.00 0.00 C ATOM 631 O VAL A 58 1.499 3.160 -10.332 1.00 0.00 O ATOM 632 CB VAL A 58 -1.495 2.393 -11.617 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.630 1.238 -12.103 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.936 1.941 -11.405 1.00 0.00 C ATOM 0 H VAL A 58 -2.696 4.116 -10.253 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.759 2.232 -9.589 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.497 3.163 -12.389 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -1.063 0.815 -13.010 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.375 1.601 -12.316 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.582 0.469 -11.331 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -3.320 1.506 -12.328 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.970 1.195 -10.611 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.549 2.798 -11.125 1.00 0.00 H new ATOM 644 N GLN A 59 0.367 4.837 -11.324 1.00 0.00 N ATOM 645 CA GLN A 59 1.576 5.566 -11.696 1.00 0.00 C ATOM 646 C GLN A 59 2.428 5.868 -10.476 1.00 0.00 C ATOM 647 O GLN A 59 3.596 5.483 -10.406 1.00 0.00 O ATOM 648 CB GLN A 59 1.228 6.887 -12.381 1.00 0.00 C ATOM 649 CG GLN A 59 2.382 7.881 -12.353 1.00 0.00 C ATOM 650 CD GLN A 59 1.993 9.268 -12.815 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.117 9.436 -13.664 1.00 0.00 O ATOM 652 NE2 GLN A 59 2.628 10.274 -12.236 1.00 0.00 N ATOM 0 H GLN A 59 -0.504 5.288 -11.605 1.00 0.00 H new ATOM 0 HA GLN A 59 2.134 4.930 -12.384 1.00 0.00 H new ATOM 0 HB2 GLN A 59 0.945 6.693 -13.416 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.360 7.329 -11.891 1.00 0.00 H new ATOM 0 HG2 GLN A 59 2.775 7.941 -11.338 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.188 7.508 -12.985 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.347 10.088 -11.537 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.398 11.235 -12.488 1.00 0.00 H new ATOM 661 N GLN A 60 1.821 6.528 -9.502 1.00 0.00 N ATOM 662 CA GLN A 60 2.557 6.971 -8.337 1.00 0.00 C ATOM 663 C GLN A 60 2.987 5.792 -7.501 1.00 0.00 C ATOM 664 O GLN A 60 3.948 5.891 -6.790 1.00 0.00 O ATOM 665 CB GLN A 60 1.736 7.943 -7.492 1.00 0.00 C ATOM 666 CG GLN A 60 1.292 9.185 -8.248 1.00 0.00 C ATOM 667 CD GLN A 60 0.646 10.215 -7.346 1.00 0.00 C ATOM 668 OE1 GLN A 60 1.143 10.333 -6.123 1.00 0.00 O flip ATOM 669 NE2 GLN A 60 -0.277 10.919 -7.751 1.00 0.00 N flip ATOM 0 H GLN A 60 0.829 6.765 -9.498 1.00 0.00 H new ATOM 0 HA GLN A 60 3.444 7.497 -8.690 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.855 7.426 -7.112 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.326 8.246 -6.627 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.154 9.631 -8.744 1.00 0.00 H new ATOM 0 HG3 GLN A 60 0.588 8.898 -9.029 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -0.632 10.798 -8.699 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -0.687 11.624 -7.139 1.00 0.00 H new ATOM 678 N CYS A 61 2.278 4.677 -7.578 1.00 0.00 N ATOM 679 CA CYS A 61 2.677 3.501 -6.811 1.00 0.00 C ATOM 680 C CYS A 61 4.045 3.015 -7.280 1.00 0.00 C ATOM 681 O CYS A 61 4.829 2.509 -6.487 1.00 0.00 O ATOM 682 CB CYS A 61 1.644 2.372 -6.940 1.00 0.00 C ATOM 683 SG CYS A 61 1.966 1.185 -8.296 1.00 0.00 S ATOM 0 H CYS A 61 1.441 4.558 -8.149 1.00 0.00 H new ATOM 0 HA CYS A 61 2.734 3.785 -5.760 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.606 1.824 -5.998 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.660 2.815 -7.091 1.00 0.00 H new ATOM 688 N ALA A 62 4.322 3.165 -8.573 1.00 0.00 N ATOM 689 CA ALA A 62 5.645 2.834 -9.091 1.00 0.00 C ATOM 690 C ALA A 62 6.672 3.854 -8.606 1.00 0.00 C ATOM 691 O ALA A 62 7.796 3.503 -8.247 1.00 0.00 O ATOM 692 CB ALA A 62 5.625 2.779 -10.612 1.00 0.00 C ATOM 0 H ALA A 62 3.661 3.507 -9.270 1.00 0.00 H new ATOM 0 HA ALA A 62 5.928 1.850 -8.717 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.620 2.531 -10.980 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.917 2.018 -10.939 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.323 3.749 -11.007 1.00 0.00 H new ATOM 698 N GLU A 63 6.256 5.114 -8.586 1.00 0.00 N ATOM 699 CA GLU A 63 7.092 6.214 -8.122 1.00 0.00 C ATOM 700 C GLU A 63 7.458 6.035 -6.640 1.00 0.00 C ATOM 701 O GLU A 63 8.629 6.045 -6.263 1.00 0.00 O ATOM 702 CB GLU A 63 6.330 7.528 -8.341 1.00 0.00 C ATOM 703 CG GLU A 63 6.064 7.833 -9.809 1.00 0.00 C ATOM 704 CD GLU A 63 5.316 9.138 -10.020 1.00 0.00 C ATOM 705 OE1 GLU A 63 4.066 9.117 -10.032 1.00 0.00 O ATOM 706 OE2 GLU A 63 5.975 10.182 -10.186 1.00 0.00 O ATOM 0 H GLU A 63 5.327 5.403 -8.892 1.00 0.00 H new ATOM 0 HA GLU A 63 8.025 6.231 -8.686 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.380 7.482 -7.809 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.900 8.348 -7.904 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.013 7.875 -10.343 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.488 7.017 -10.245 1.00 0.00 H new ATOM 713 N VAL A 64 6.433 5.832 -5.829 1.00 0.00 N ATOM 714 CA VAL A 64 6.561 5.640 -4.418 1.00 0.00 C ATOM 715 C VAL A 64 7.233 4.308 -4.096 1.00 0.00 C ATOM 716 O VAL A 64 7.866 4.146 -3.052 1.00 0.00 O ATOM 717 CB VAL A 64 5.164 5.703 -3.794 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.452 6.992 -4.171 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.358 4.497 -4.177 1.00 0.00 C ATOM 0 H VAL A 64 5.467 5.798 -6.156 1.00 0.00 H new ATOM 0 HA VAL A 64 7.193 6.425 -4.003 1.00 0.00 H new ATOM 0 HB VAL A 64 5.275 5.699 -2.710 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.463 7.008 -3.714 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.030 7.845 -3.815 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.352 7.049 -5.255 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.369 4.561 -3.723 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.258 4.456 -5.262 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.861 3.596 -3.825 1.00 0.00 H new ATOM 729 N LEU A 65 7.069 3.342 -4.984 1.00 0.00 N ATOM 730 CA LEU A 65 7.731 2.069 -4.816 1.00 0.00 C ATOM 731 C LEU A 65 9.230 2.294 -4.741 1.00 0.00 C ATOM 732 O LEU A 65 9.891 1.833 -3.816 1.00 0.00 O ATOM 733 CB LEU A 65 7.406 1.135 -5.983 1.00 0.00 C ATOM 734 CG LEU A 65 7.849 -0.311 -5.794 1.00 0.00 C ATOM 735 CD1 LEU A 65 7.107 -0.937 -4.635 1.00 0.00 C ATOM 736 CD2 LEU A 65 7.610 -1.115 -7.056 1.00 0.00 C ATOM 0 H LEU A 65 6.488 3.417 -5.819 1.00 0.00 H new ATOM 0 HA LEU A 65 7.379 1.604 -3.895 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.329 1.150 -6.152 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.875 1.528 -6.885 1.00 0.00 H new ATOM 0 HG LEU A 65 8.917 -0.316 -5.578 1.00 0.00 H new ATOM 0 HD11 LEU A 65 7.432 -1.970 -4.510 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.317 -0.378 -3.723 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.036 -0.916 -4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.933 -2.144 -6.899 1.00 0.00 H new ATOM 0 HD22 LEU A 65 6.548 -1.102 -7.300 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.177 -0.678 -7.878 1.00 0.00 H new ATOM 748 N GLU A 66 9.744 3.049 -5.699 1.00 0.00 N ATOM 749 CA GLU A 66 11.172 3.272 -5.800 1.00 0.00 C ATOM 750 C GLU A 66 11.685 4.221 -4.733 1.00 0.00 C ATOM 751 O GLU A 66 12.786 4.025 -4.215 1.00 0.00 O ATOM 752 CB GLU A 66 11.545 3.777 -7.196 1.00 0.00 C ATOM 753 CG GLU A 66 13.041 3.962 -7.403 1.00 0.00 C ATOM 754 CD GLU A 66 13.382 4.476 -8.788 1.00 0.00 C ATOM 755 OE1 GLU A 66 13.565 3.643 -9.701 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.470 5.710 -8.960 1.00 0.00 O ATOM 0 H GLU A 66 9.191 3.517 -6.417 1.00 0.00 H new ATOM 0 HA GLU A 66 11.657 2.310 -5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.169 3.074 -7.939 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.043 4.728 -7.374 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.423 4.659 -6.657 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.547 3.010 -7.239 1.00 0.00 H new ATOM 763 N GLU A 67 10.891 5.223 -4.384 1.00 0.00 N ATOM 764 CA GLU A 67 11.332 6.206 -3.418 1.00 0.00 C ATOM 765 C GLU A 67 11.693 5.525 -2.095 1.00 0.00 C ATOM 766 O GLU A 67 12.726 5.822 -1.497 1.00 0.00 O ATOM 767 CB GLU A 67 10.248 7.250 -3.211 1.00 0.00 C ATOM 768 CG GLU A 67 9.046 6.656 -2.583 1.00 0.00 C ATOM 769 CD GLU A 67 7.970 7.672 -2.257 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.416 8.275 -3.199 1.00 0.00 O ATOM 771 OE2 GLU A 67 7.679 7.862 -1.059 1.00 0.00 O ATOM 0 H GLU A 67 9.951 5.372 -4.752 1.00 0.00 H new ATOM 0 HA GLU A 67 12.224 6.704 -3.797 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.630 8.055 -2.583 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.979 7.694 -4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.632 5.902 -3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.340 6.143 -1.667 1.00 0.00 H new ATOM 778 N VAL A 68 10.851 4.587 -1.661 1.00 0.00 N ATOM 779 CA VAL A 68 11.108 3.885 -0.413 1.00 0.00 C ATOM 780 C VAL A 68 12.143 2.777 -0.591 1.00 0.00 C ATOM 781 O VAL A 68 12.916 2.496 0.328 1.00 0.00 O ATOM 782 CB VAL A 68 9.816 3.308 0.211 1.00 0.00 C ATOM 783 CG1 VAL A 68 8.864 4.430 0.593 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.137 2.332 -0.734 1.00 0.00 C ATOM 0 H VAL A 68 10.001 4.302 -2.148 1.00 0.00 H new ATOM 0 HA VAL A 68 11.511 4.628 0.275 1.00 0.00 H new ATOM 0 HB VAL A 68 10.093 2.762 1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.960 4.007 1.031 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.346 5.085 1.319 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.602 5.004 -0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.232 1.943 -0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.876 2.844 -1.660 1.00 0.00 H new ATOM 0 HG23 VAL A 68 9.815 1.507 -0.954 1.00 0.00 H new ATOM 794 N THR A 69 12.183 2.161 -1.773 1.00 0.00 N ATOM 795 CA THR A 69 13.133 1.088 -2.000 1.00 0.00 C ATOM 796 C THR A 69 14.550 1.633 -2.137 1.00 0.00 C ATOM 797 O THR A 69 15.526 0.915 -1.923 1.00 0.00 O ATOM 798 CB THR A 69 12.769 0.245 -3.235 1.00 0.00 C ATOM 799 OG1 THR A 69 12.588 1.080 -4.383 1.00 0.00 O ATOM 800 CG2 THR A 69 11.509 -0.571 -2.984 1.00 0.00 C ATOM 0 H THR A 69 11.582 2.384 -2.566 1.00 0.00 H new ATOM 0 HA THR A 69 13.088 0.437 -1.127 1.00 0.00 H new ATOM 0 HB THR A 69 13.595 -0.440 -3.425 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.846 1.999 -4.163 1.00 0.00 H new ATOM 0 HG21 THR A 69 11.273 -1.158 -3.872 1.00 0.00 H new ATOM 0 HG22 THR A 69 11.671 -1.240 -2.139 1.00 0.00 H new ATOM 0 HG23 THR A 69 10.679 0.100 -2.761 1.00 0.00 H new ATOM 808 N ALA A 70 14.656 2.915 -2.469 1.00 0.00 N ATOM 809 CA ALA A 70 15.953 3.568 -2.561 1.00 0.00 C ATOM 810 C ALA A 70 16.506 3.842 -1.168 1.00 0.00 C ATOM 811 O ALA A 70 17.705 4.038 -0.989 1.00 0.00 O ATOM 812 CB ALA A 70 15.845 4.858 -3.361 1.00 0.00 C ATOM 0 H ALA A 70 13.861 3.519 -2.678 1.00 0.00 H new ATOM 0 HA ALA A 70 16.642 2.902 -3.081 1.00 0.00 H new ATOM 0 HB1 ALA A 70 16.824 5.333 -3.420 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.490 4.634 -4.367 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.143 5.533 -2.870 1.00 0.00 H new ATOM 818 N ILE A 71 15.614 3.848 -0.183 1.00 0.00 N ATOM 819 CA ILE A 71 16.009 4.021 1.208 1.00 0.00 C ATOM 820 C ILE A 71 16.378 2.664 1.801 1.00 0.00 C ATOM 821 O ILE A 71 17.012 2.576 2.852 1.00 0.00 O ATOM 822 CB ILE A 71 14.875 4.651 2.050 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.198 5.788 1.278 1.00 0.00 C ATOM 824 CG2 ILE A 71 15.427 5.171 3.374 1.00 0.00 C ATOM 825 CD1 ILE A 71 12.990 6.367 1.982 1.00 0.00 C ATOM 0 H ILE A 71 14.610 3.735 -0.324 1.00 0.00 H new ATOM 0 HA ILE A 71 16.865 4.695 1.233 1.00 0.00 H new ATOM 0 HB ILE A 71 14.131 3.881 2.256 1.00 0.00 H new ATOM 0 HG12 ILE A 71 14.924 6.583 1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 71 13.894 5.419 0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 71 14.619 5.612 3.957 1.00 0.00 H new ATOM 0 HG22 ILE A 71 15.869 4.346 3.933 1.00 0.00 H new ATOM 0 HG23 ILE A 71 16.188 5.927 3.179 1.00 0.00 H new ATOM 0 HD11 ILE A 71 12.564 7.166 1.376 1.00 0.00 H new ATOM 0 HD12 ILE A 71 12.244 5.585 2.128 1.00 0.00 H new ATOM 0 HD13 ILE A 71 13.290 6.767 2.951 1.00 0.00 H new ATOM 837 N GLY A 72 15.971 1.608 1.108 1.00 0.00 N ATOM 838 CA GLY A 72 16.268 0.270 1.574 1.00 0.00 C ATOM 839 C GLY A 72 15.038 -0.448 2.085 1.00 0.00 C ATOM 840 O GLY A 72 15.115 -1.600 2.510 1.00 0.00 O ATOM 0 H GLY A 72 15.443 1.655 0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.710 -0.306 0.761 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.012 0.322 2.369 1.00 0.00 H new ATOM 844 N TYR A 73 13.898 0.229 2.042 1.00 0.00 N ATOM 845 CA TYR A 73 12.660 -0.344 2.529 1.00 0.00 C ATOM 846 C TYR A 73 11.915 -1.075 1.417 1.00 0.00 C ATOM 847 O TYR A 73 11.518 -0.468 0.422 1.00 0.00 O ATOM 848 CB TYR A 73 11.778 0.753 3.116 1.00 0.00 C ATOM 849 CG TYR A 73 12.310 1.338 4.404 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.226 0.628 5.595 1.00 0.00 C ATOM 851 CD2 TYR A 73 12.896 2.596 4.431 1.00 0.00 C ATOM 852 CE1 TYR A 73 12.710 1.155 6.777 1.00 0.00 C ATOM 853 CE2 TYR A 73 13.382 3.132 5.610 1.00 0.00 C ATOM 854 CZ TYR A 73 13.286 2.407 6.779 1.00 0.00 C ATOM 855 OH TYR A 73 13.765 2.936 7.955 1.00 0.00 O ATOM 0 H TYR A 73 13.810 1.176 1.674 1.00 0.00 H new ATOM 0 HA TYR A 73 12.902 -1.069 3.306 1.00 0.00 H new ATOM 0 HB2 TYR A 73 11.670 1.552 2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 73 10.782 0.349 3.295 1.00 0.00 H new ATOM 0 HD1 TYR A 73 11.774 -0.353 5.597 1.00 0.00 H new ATOM 0 HD2 TYR A 73 12.974 3.166 3.517 1.00 0.00 H new ATOM 0 HE1 TYR A 73 12.637 0.589 7.694 1.00 0.00 H new ATOM 0 HE2 TYR A 73 13.834 4.113 5.615 1.00 0.00 H new ATOM 0 HH TYR A 73 14.141 3.825 7.785 1.00 0.00 H new ATOM 865 N PRO A 74 11.745 -2.397 1.566 1.00 0.00 N ATOM 866 CA PRO A 74 10.970 -3.217 0.629 1.00 0.00 C ATOM 867 C PRO A 74 9.533 -2.735 0.499 1.00 0.00 C ATOM 868 O PRO A 74 8.910 -2.354 1.490 1.00 0.00 O ATOM 869 CB PRO A 74 10.987 -4.597 1.279 1.00 0.00 C ATOM 870 CG PRO A 74 12.209 -4.604 2.118 1.00 0.00 C ATOM 871 CD PRO A 74 12.314 -3.210 2.655 1.00 0.00 C ATOM 0 HA PRO A 74 11.386 -3.188 -0.378 1.00 0.00 H new ATOM 0 HB2 PRO A 74 10.093 -4.762 1.880 1.00 0.00 H new ATOM 0 HB3 PRO A 74 11.017 -5.387 0.529 1.00 0.00 H new ATOM 0 HG2 PRO A 74 12.131 -5.333 2.924 1.00 0.00 H new ATOM 0 HG3 PRO A 74 13.089 -4.869 1.532 1.00 0.00 H new ATOM 0 HD2 PRO A 74 11.755 -3.091 3.583 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.347 -2.935 2.868 1.00 0.00 H new ATOM 879 N ALA A 75 9.001 -2.763 -0.710 1.00 0.00 N ATOM 880 CA ALA A 75 7.635 -2.314 -0.921 1.00 0.00 C ATOM 881 C ALA A 75 6.966 -3.070 -2.060 1.00 0.00 C ATOM 882 O ALA A 75 7.618 -3.801 -2.805 1.00 0.00 O ATOM 883 CB ALA A 75 7.615 -0.824 -1.212 1.00 0.00 C ATOM 0 H ALA A 75 9.484 -3.086 -1.548 1.00 0.00 H new ATOM 0 HA ALA A 75 7.075 -2.516 -0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.587 -0.498 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 75 8.043 -0.283 -0.368 1.00 0.00 H new ATOM 0 HB3 ALA A 75 8.201 -0.620 -2.108 1.00 0.00 H new ATOM 889 N LYS A 76 5.657 -2.895 -2.169 1.00 0.00 N ATOM 890 CA LYS A 76 4.899 -3.391 -3.309 1.00 0.00 C ATOM 891 C LYS A 76 3.646 -2.572 -3.516 1.00 0.00 C ATOM 892 O LYS A 76 2.973 -2.186 -2.559 1.00 0.00 O ATOM 893 CB LYS A 76 4.492 -4.857 -3.144 1.00 0.00 C ATOM 894 CG LYS A 76 4.053 -5.231 -1.742 1.00 0.00 C ATOM 895 CD LYS A 76 3.778 -6.710 -1.626 1.00 0.00 C ATOM 896 CE LYS A 76 5.046 -7.519 -1.741 1.00 0.00 C ATOM 897 NZ LYS A 76 5.988 -7.254 -0.620 1.00 0.00 N ATOM 0 H LYS A 76 5.092 -2.408 -1.473 1.00 0.00 H new ATOM 0 HA LYS A 76 5.558 -3.305 -4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.679 -5.076 -3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.333 -5.489 -3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 76 4.827 -4.947 -1.029 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.156 -4.671 -1.479 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.298 -6.918 -0.670 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.080 -7.014 -2.406 1.00 0.00 H new ATOM 0 HE2 LYS A 76 4.797 -8.580 -1.760 1.00 0.00 H new ATOM 0 HE3 LYS A 76 5.536 -7.289 -2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.837 -6.777 -0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 5.526 -6.645 0.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 6.260 -8.154 -0.175 1.00 0.00 H new ATOM 911 N CYS A 77 3.348 -2.294 -4.766 1.00 0.00 N ATOM 912 CA CYS A 77 2.049 -1.781 -5.106 1.00 0.00 C ATOM 913 C CYS A 77 1.353 -2.789 -6.013 1.00 0.00 C ATOM 914 O CYS A 77 1.712 -2.958 -7.175 1.00 0.00 O ATOM 915 CB CYS A 77 2.139 -0.396 -5.758 1.00 0.00 C ATOM 916 SG CYS A 77 2.960 -0.329 -7.379 1.00 0.00 S ATOM 0 H CYS A 77 3.984 -2.415 -5.554 1.00 0.00 H new ATOM 0 HA CYS A 77 1.462 -1.648 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 77 1.129 -0.002 -5.868 1.00 0.00 H new ATOM 0 HB3 CYS A 77 2.668 0.270 -5.077 1.00 0.00 H new ATOM 921 N CYS A 78 0.402 -3.506 -5.450 1.00 0.00 N ATOM 922 CA CYS A 78 -0.308 -4.518 -6.231 1.00 0.00 C ATOM 923 C CYS A 78 -1.734 -4.080 -6.581 1.00 0.00 C ATOM 924 O CYS A 78 -2.268 -3.141 -5.992 1.00 0.00 O ATOM 925 CB CYS A 78 -0.342 -5.815 -5.426 1.00 0.00 C ATOM 926 SG CYS A 78 -0.532 -5.540 -3.633 1.00 0.00 S ATOM 0 H CYS A 78 0.102 -3.417 -4.479 1.00 0.00 H new ATOM 0 HA CYS A 78 0.221 -4.663 -7.173 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -1.165 -6.435 -5.782 1.00 0.00 H new ATOM 0 HB3 CYS A 78 0.577 -6.372 -5.607 1.00 0.00 H new ATOM 931 N CYS A 79 -2.326 -4.745 -7.576 1.00 0.00 N ATOM 932 CA CYS A 79 -3.720 -4.497 -7.934 1.00 0.00 C ATOM 933 C CYS A 79 -4.579 -5.688 -7.530 1.00 0.00 C ATOM 934 O CYS A 79 -4.593 -6.712 -8.211 1.00 0.00 O ATOM 935 CB CYS A 79 -3.884 -4.247 -9.439 1.00 0.00 C ATOM 936 SG CYS A 79 -3.423 -2.598 -10.002 1.00 0.00 S ATOM 0 H CYS A 79 -1.863 -5.455 -8.144 1.00 0.00 H new ATOM 0 HA CYS A 79 -4.042 -3.602 -7.401 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -3.283 -4.978 -9.979 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -4.925 -4.427 -9.709 1.00 0.00 H new ATOM 0 HG CYS A 79 -4.059 -1.707 -9.301 1.00 0.00 H new ATOM 942 N GLU A 80 -5.275 -5.532 -6.417 1.00 0.00 N ATOM 943 CA GLU A 80 -6.118 -6.576 -5.847 1.00 0.00 C ATOM 944 C GLU A 80 -6.682 -6.046 -4.541 1.00 0.00 C ATOM 945 O GLU A 80 -5.982 -5.326 -3.824 1.00 0.00 O ATOM 946 CB GLU A 80 -5.302 -7.858 -5.600 1.00 0.00 C ATOM 947 CG GLU A 80 -6.019 -8.913 -4.771 1.00 0.00 C ATOM 948 CD GLU A 80 -5.071 -9.953 -4.200 1.00 0.00 C ATOM 949 OE1 GLU A 80 -4.669 -10.869 -4.943 1.00 0.00 O ATOM 950 OE2 GLU A 80 -4.730 -9.855 -3.000 1.00 0.00 O ATOM 0 H GLU A 80 -5.272 -4.668 -5.875 1.00 0.00 H new ATOM 0 HA GLU A 80 -6.924 -6.830 -6.536 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -5.032 -8.292 -6.562 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -4.372 -7.590 -5.099 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.553 -8.427 -3.955 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -6.767 -9.409 -5.390 1.00 0.00 H new ATOM 957 N ASP A 81 -7.940 -6.352 -4.242 1.00 0.00 N ATOM 958 CA ASP A 81 -8.524 -5.863 -3.004 1.00 0.00 C ATOM 959 C ASP A 81 -7.722 -6.347 -1.828 1.00 0.00 C ATOM 960 O ASP A 81 -7.426 -7.539 -1.710 1.00 0.00 O ATOM 961 CB ASP A 81 -9.974 -6.303 -2.802 1.00 0.00 C ATOM 962 CG ASP A 81 -10.908 -5.779 -3.870 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.381 -4.629 -3.734 1.00 0.00 O ATOM 964 OD2 ASP A 81 -11.168 -6.515 -4.843 1.00 0.00 O ATOM 0 H ASP A 81 -8.558 -6.920 -4.822 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.509 -4.775 -3.076 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.019 -7.392 -2.791 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.319 -5.960 -1.826 1.00 0.00 H new ATOM 969 N LEU A 82 -7.371 -5.410 -0.968 1.00 0.00 N ATOM 970 CA LEU A 82 -6.720 -5.713 0.293 1.00 0.00 C ATOM 971 C LEU A 82 -5.339 -6.327 0.061 1.00 0.00 C ATOM 972 O LEU A 82 -4.752 -6.878 0.981 1.00 0.00 O ATOM 973 CB LEU A 82 -7.577 -6.685 1.142 1.00 0.00 C ATOM 974 CG LEU A 82 -9.078 -6.355 1.306 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.341 -4.861 1.290 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.923 -7.091 0.285 1.00 0.00 C ATOM 0 H LEU A 82 -7.530 -4.415 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.607 -4.774 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.497 -7.678 0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -7.135 -6.743 2.137 1.00 0.00 H new ATOM 0 HG LEU A 82 -9.378 -6.711 2.291 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.409 -4.678 1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.799 -4.387 2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.004 -4.442 0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.973 -6.836 0.429 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.614 -6.802 -0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.791 -8.166 0.410 1.00 0.00 H new ATOM 988 N CYS A 83 -4.811 -6.196 -1.159 1.00 0.00 N ATOM 989 CA CYS A 83 -3.579 -6.896 -1.539 1.00 0.00 C ATOM 990 C CYS A 83 -2.392 -6.440 -0.703 1.00 0.00 C ATOM 991 O CYS A 83 -1.413 -7.169 -0.545 1.00 0.00 O ATOM 992 CB CYS A 83 -3.264 -6.678 -3.021 1.00 0.00 C ATOM 993 SG CYS A 83 -2.495 -5.071 -3.403 1.00 0.00 S ATOM 0 H CYS A 83 -5.213 -5.617 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.748 -7.957 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -2.600 -7.474 -3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -4.187 -6.769 -3.593 1.00 0.00 H new ATOM 998 N ASN A 84 -2.498 -5.245 -0.137 1.00 0.00 N ATOM 999 CA ASN A 84 -1.403 -4.676 0.635 1.00 0.00 C ATOM 1000 C ASN A 84 -1.313 -5.321 2.026 1.00 0.00 C ATOM 1001 O ASN A 84 -0.667 -4.793 2.929 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.566 -3.160 0.758 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.754 -2.729 1.597 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.743 -3.451 1.750 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -2.672 -1.522 2.127 1.00 0.00 N ATOM 0 H ASN A 84 -3.327 -4.654 -0.198 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.473 -4.885 0.106 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.658 -2.742 1.192 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.667 -2.734 -0.240 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.443 -1.157 2.686 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -1.837 -0.955 1.978 1.00 0.00 H new