USER MOD reduce.3.24.130724 H: found=0, std=0, add=520, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 520 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.655 X(o=-0.66,f=-0.3) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 120:sc= -0.0688 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.0268 X(o=-0.027,f=-0.006) USER MOD Single : A 32 SER OG : rot -66:sc= 1.28 USER MOD Single : A 34 LYS NZ :NH3+ 135:sc= -0.957 (180deg=-2.67!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0343 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 177:sc=-0.00517 (180deg=-0.0195) USER MOD Single : A 56 GLN : amide:sc= -0.342 X(o=-0.34,f=-0.32) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.556 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 6 -4.246 -2.848 -2.619 1.00 31.41 N ATOM 2 CA TYR A 6 -3.596 -2.835 -3.924 1.00 52.41 C ATOM 3 C TYR A 6 -3.314 -4.254 -4.407 1.00 54.15 C ATOM 4 O TYR A 6 -3.521 -5.222 -3.676 1.00 44.02 O ATOM 5 CB TYR A 6 -2.292 -2.038 -3.860 1.00 13.55 C ATOM 6 CG TYR A 6 -2.468 -0.564 -4.149 1.00 14.01 C ATOM 7 CD1 TYR A 6 -3.221 0.244 -3.306 1.00 14.31 C ATOM 8 CD2 TYR A 6 -1.883 0.020 -5.265 1.00 62.03 C ATOM 9 CE1 TYR A 6 -3.386 1.591 -3.567 1.00 3.05 C ATOM 10 CE2 TYR A 6 -2.040 1.366 -5.533 1.00 35.01 C ATOM 11 CZ TYR A 6 -2.793 2.147 -4.681 1.00 1.22 C ATOM 12 OH TYR A 6 -2.954 3.488 -4.945 1.00 4.23 O ATOM 0 HA TYR A 6 -4.272 -2.357 -4.633 1.00 52.41 H new ATOM 0 HB2 TYR A 6 -1.853 -2.155 -2.869 1.00 13.55 H new ATOM 0 HB3 TYR A 6 -1.584 -2.458 -4.575 1.00 13.55 H new ATOM 0 HD1 TYR A 6 -3.685 -0.188 -2.432 1.00 14.31 H new ATOM 0 HD2 TYR A 6 -1.295 -0.589 -5.935 1.00 62.03 H new ATOM 0 HE1 TYR A 6 -3.976 2.205 -2.902 1.00 3.05 H new ATOM 0 HE2 TYR A 6 -1.576 1.804 -6.404 1.00 35.01 H new ATOM 0 HH TYR A 6 -2.471 3.720 -5.766 1.00 4.23 H new ATOM 22 N GLN A 7 -2.841 -4.368 -5.644 1.00 54.23 N ATOM 23 CA GLN A 7 -2.531 -5.668 -6.226 1.00 60.22 C ATOM 24 C GLN A 7 -1.765 -6.539 -5.236 1.00 2.12 C ATOM 25 O GLN A 7 -1.510 -6.130 -4.103 1.00 33.33 O ATOM 26 CB GLN A 7 -1.715 -5.495 -7.509 1.00 32.04 C ATOM 27 CG GLN A 7 -0.435 -4.700 -7.312 1.00 45.13 C ATOM 28 CD GLN A 7 0.270 -4.396 -8.620 1.00 20.13 C ATOM 29 OE1 GLN A 7 1.246 -5.055 -8.980 1.00 1.31 O ATOM 30 NE2 GLN A 7 -0.222 -3.394 -9.339 1.00 33.21 N ATOM 0 H GLN A 7 -2.664 -3.576 -6.262 1.00 54.23 H new ATOM 0 HA GLN A 7 -3.472 -6.164 -6.466 1.00 60.22 H new ATOM 0 HB2 GLN A 7 -1.465 -6.479 -7.906 1.00 32.04 H new ATOM 0 HB3 GLN A 7 -2.331 -4.997 -8.257 1.00 32.04 H new ATOM 0 HG2 GLN A 7 -0.667 -3.765 -6.803 1.00 45.13 H new ATOM 0 HG3 GLN A 7 0.239 -5.258 -6.662 1.00 45.13 H new ATOM 0 HE21 GLN A 7 -1.033 -2.875 -9.002 1.00 33.21 H new ATOM 0 HE22 GLN A 7 0.211 -3.144 -10.228 1.00 33.21 H new ATOM 39 N ASP A 8 -1.400 -7.740 -5.671 1.00 34.05 N ATOM 40 CA ASP A 8 -0.662 -8.669 -4.822 1.00 54.32 C ATOM 41 C ASP A 8 0.254 -7.917 -3.862 1.00 13.33 C ATOM 42 O ASP A 8 0.394 -8.296 -2.699 1.00 41.43 O ATOM 43 CB ASP A 8 0.158 -9.634 -5.679 1.00 45.43 C ATOM 44 CG ASP A 8 -0.698 -10.403 -6.666 1.00 45.01 C ATOM 45 OD1 ASP A 8 -1.745 -10.941 -6.250 1.00 52.20 O ATOM 46 OD2 ASP A 8 -0.320 -10.467 -7.855 1.00 12.54 O ATOM 0 H ASP A 8 -1.603 -8.093 -6.606 1.00 34.05 H new ATOM 0 HA ASP A 8 -1.383 -9.239 -4.236 1.00 54.32 H new ATOM 0 HB2 ASP A 8 0.920 -9.075 -6.222 1.00 45.43 H new ATOM 0 HB3 ASP A 8 0.680 -10.337 -5.030 1.00 45.43 H new ATOM 51 N GLN A 9 0.875 -6.851 -4.357 1.00 13.14 N ATOM 52 CA GLN A 9 1.779 -6.047 -3.542 1.00 74.41 C ATOM 53 C GLN A 9 1.184 -5.790 -2.162 1.00 31.05 C ATOM 54 O GLN A 9 1.849 -5.981 -1.144 1.00 70.11 O ATOM 55 CB GLN A 9 2.079 -4.718 -4.237 1.00 25.23 C ATOM 56 CG GLN A 9 3.017 -4.852 -5.426 1.00 0.31 C ATOM 57 CD GLN A 9 4.446 -4.476 -5.087 1.00 41.54 C ATOM 58 OE1 GLN A 9 5.321 -5.337 -4.994 1.00 44.53 O ATOM 59 NE2 GLN A 9 4.690 -3.184 -4.901 1.00 43.45 N ATOM 0 H GLN A 9 0.769 -6.524 -5.317 1.00 13.14 H new ATOM 0 HA GLN A 9 2.709 -6.603 -3.419 1.00 74.41 H new ATOM 0 HB2 GLN A 9 1.142 -4.273 -4.572 1.00 25.23 H new ATOM 0 HB3 GLN A 9 2.518 -4.030 -3.514 1.00 25.23 H new ATOM 0 HG2 GLN A 9 2.992 -5.879 -5.790 1.00 0.31 H new ATOM 0 HG3 GLN A 9 2.661 -4.218 -6.238 1.00 0.31 H new ATOM 0 HE21 GLN A 9 3.934 -2.505 -4.988 1.00 43.45 H new ATOM 0 HE22 GLN A 9 5.633 -2.871 -4.671 1.00 43.45 H new ATOM 68 N GLU A 10 -0.072 -5.355 -2.135 1.00 71.22 N ATOM 69 CA GLU A 10 -0.755 -5.071 -0.879 1.00 10.44 C ATOM 70 C GLU A 10 -1.130 -6.363 -0.159 1.00 14.33 C ATOM 71 O GLU A 10 -1.025 -6.456 1.064 1.00 71.42 O ATOM 72 CB GLU A 10 -2.010 -4.233 -1.133 1.00 3.52 C ATOM 73 CG GLU A 10 -2.043 -2.932 -0.347 1.00 62.40 C ATOM 74 CD GLU A 10 -2.864 -3.039 0.923 1.00 31.22 C ATOM 75 OE1 GLU A 10 -3.078 -4.174 1.398 1.00 11.14 O ATOM 76 OE2 GLU A 10 -3.292 -1.987 1.442 1.00 35.01 O ATOM 0 H GLU A 10 -0.637 -5.192 -2.969 1.00 71.22 H new ATOM 0 HA GLU A 10 -0.072 -4.506 -0.244 1.00 10.44 H new ATOM 0 HB2 GLU A 10 -2.076 -4.007 -2.197 1.00 3.52 H new ATOM 0 HB3 GLU A 10 -2.889 -4.824 -0.878 1.00 3.52 H new ATOM 0 HG2 GLU A 10 -1.024 -2.639 -0.093 1.00 62.40 H new ATOM 0 HG3 GLU A 10 -2.454 -2.142 -0.976 1.00 62.40 H new ATOM 83 N GLN A 11 -1.569 -7.355 -0.926 1.00 61.05 N ATOM 84 CA GLN A 11 -1.961 -8.641 -0.362 1.00 12.10 C ATOM 85 C GLN A 11 -0.790 -9.298 0.360 1.00 21.53 C ATOM 86 O GLN A 11 -0.982 -10.066 1.303 1.00 23.33 O ATOM 87 CB GLN A 11 -2.482 -9.567 -1.462 1.00 71.22 C ATOM 88 CG GLN A 11 -3.742 -9.056 -2.142 1.00 41.32 C ATOM 89 CD GLN A 11 -4.815 -8.649 -1.152 1.00 54.11 C ATOM 90 OE1 GLN A 11 -5.684 -9.447 -0.798 1.00 1.41 O ATOM 91 NE2 GLN A 11 -4.761 -7.402 -0.699 1.00 53.10 N ATOM 0 H GLN A 11 -1.662 -7.293 -1.940 1.00 61.05 H new ATOM 0 HA GLN A 11 -2.757 -8.464 0.361 1.00 12.10 H new ATOM 0 HB2 GLN A 11 -1.703 -9.700 -2.212 1.00 71.22 H new ATOM 0 HB3 GLN A 11 -2.683 -10.549 -1.034 1.00 71.22 H new ATOM 0 HG2 GLN A 11 -3.490 -8.202 -2.771 1.00 41.32 H new ATOM 0 HG3 GLN A 11 -4.135 -9.831 -2.800 1.00 41.32 H new ATOM 0 HE21 GLN A 11 -4.023 -6.775 -1.019 1.00 53.10 H new ATOM 0 HE22 GLN A 11 -5.457 -7.072 -0.031 1.00 53.10 H new ATOM 100 N ARG A 12 0.423 -8.992 -0.089 1.00 31.42 N ATOM 101 CA ARG A 12 1.625 -9.555 0.514 1.00 63.11 C ATOM 102 C ARG A 12 1.928 -8.884 1.851 1.00 64.44 C ATOM 103 O ARG A 12 2.021 -9.549 2.883 1.00 73.31 O ATOM 104 CB ARG A 12 2.818 -9.395 -0.431 1.00 33.40 C ATOM 105 CG ARG A 12 4.097 -10.028 0.091 1.00 63.32 C ATOM 106 CD ARG A 12 4.159 -11.512 -0.238 1.00 2.23 C ATOM 107 NE ARG A 12 5.497 -12.062 -0.034 1.00 74.12 N ATOM 108 CZ ARG A 12 5.800 -13.343 -0.215 1.00 14.23 C ATOM 109 NH1 ARG A 12 4.865 -14.200 -0.601 1.00 21.52 N ATOM 110 NH2 ARG A 12 7.040 -13.768 -0.009 1.00 53.24 N ATOM 0 H ARG A 12 0.599 -8.358 -0.868 1.00 31.42 H new ATOM 0 HA ARG A 12 1.450 -10.616 0.691 1.00 63.11 H new ATOM 0 HB2 ARG A 12 2.570 -9.840 -1.395 1.00 33.40 H new ATOM 0 HB3 ARG A 12 2.993 -8.333 -0.605 1.00 33.40 H new ATOM 0 HG2 ARG A 12 4.959 -9.522 -0.344 1.00 63.32 H new ATOM 0 HG3 ARG A 12 4.158 -9.891 1.171 1.00 63.32 H new ATOM 0 HD2 ARG A 12 3.446 -12.052 0.385 1.00 2.23 H new ATOM 0 HD3 ARG A 12 3.857 -11.667 -1.274 1.00 2.23 H new ATOM 0 HE ARG A 12 6.239 -11.428 0.264 1.00 74.12 H new ATOM 0 HH11 ARG A 12 3.911 -13.876 -0.760 1.00 21.52 H new ATOM 0 HH12 ARG A 12 5.100 -15.183 -0.739 1.00 21.52 H new ATOM 0 HH21 ARG A 12 7.761 -13.111 0.289 1.00 53.24 H new ATOM 0 HH22 ARG A 12 7.272 -14.752 -0.148 1.00 53.24 H new ATOM 124 N ILE A 13 2.082 -7.565 1.823 1.00 45.10 N ATOM 125 CA ILE A 13 2.375 -6.805 3.032 1.00 35.01 C ATOM 126 C ILE A 13 1.327 -7.063 4.110 1.00 52.43 C ATOM 127 O ILE A 13 1.599 -6.920 5.303 1.00 61.14 O ATOM 128 CB ILE A 13 2.439 -5.293 2.745 1.00 34.21 C ATOM 129 CG1 ILE A 13 1.140 -4.821 2.087 1.00 22.43 C ATOM 130 CG2 ILE A 13 3.634 -4.972 1.861 1.00 60.24 C ATOM 131 CD1 ILE A 13 1.130 -3.344 1.763 1.00 74.05 C ATOM 0 H ILE A 13 2.009 -7.000 0.977 1.00 45.10 H new ATOM 0 HA ILE A 13 3.349 -7.140 3.388 1.00 35.01 H new ATOM 0 HB ILE A 13 2.559 -4.763 3.690 1.00 34.21 H new ATOM 0 HG12 ILE A 13 0.980 -5.387 1.169 1.00 22.43 H new ATOM 0 HG13 ILE A 13 0.304 -5.045 2.750 1.00 22.43 H new ATOM 0 HG21 ILE A 13 3.666 -3.900 1.667 1.00 60.24 H new ATOM 0 HG22 ILE A 13 4.551 -5.277 2.365 1.00 60.24 H new ATOM 0 HG23 ILE A 13 3.543 -5.509 0.917 1.00 60.24 H new ATOM 0 HD11 ILE A 13 0.180 -3.080 1.299 1.00 74.05 H new ATOM 0 HD12 ILE A 13 1.258 -2.769 2.680 1.00 74.05 H new ATOM 0 HD13 ILE A 13 1.945 -3.117 1.076 1.00 74.05 H new ATOM 143 N LEU A 14 0.128 -7.444 3.682 1.00 23.25 N ATOM 144 CA LEU A 14 -0.961 -7.724 4.611 1.00 75.40 C ATOM 145 C LEU A 14 -0.783 -9.092 5.263 1.00 11.54 C ATOM 146 O LEU A 14 -0.987 -9.248 6.467 1.00 23.55 O ATOM 147 CB LEU A 14 -2.306 -7.665 3.883 1.00 23.42 C ATOM 148 CG LEU A 14 -3.381 -6.792 4.530 1.00 53.11 C ATOM 149 CD1 LEU A 14 -4.634 -6.762 3.668 1.00 32.54 C ATOM 150 CD2 LEU A 14 -3.706 -7.294 5.929 1.00 3.14 C ATOM 0 H LEU A 14 -0.114 -7.566 2.699 1.00 23.25 H new ATOM 0 HA LEU A 14 -0.943 -6.964 5.393 1.00 75.40 H new ATOM 0 HB2 LEU A 14 -2.133 -7.302 2.870 1.00 23.42 H new ATOM 0 HB3 LEU A 14 -2.694 -8.680 3.796 1.00 23.42 H new ATOM 0 HG LEU A 14 -2.996 -5.776 4.611 1.00 53.11 H new ATOM 0 HD11 LEU A 14 -5.388 -6.136 4.144 1.00 32.54 H new ATOM 0 HD12 LEU A 14 -4.391 -6.354 2.687 1.00 32.54 H new ATOM 0 HD13 LEU A 14 -5.022 -7.774 3.554 1.00 32.54 H new ATOM 0 HD21 LEU A 14 -4.473 -6.660 6.374 1.00 3.14 H new ATOM 0 HD22 LEU A 14 -4.071 -8.320 5.872 1.00 3.14 H new ATOM 0 HD23 LEU A 14 -2.807 -7.262 6.545 1.00 3.14 H new ATOM 162 N LYS A 15 -0.399 -10.079 4.461 1.00 15.30 N ATOM 163 CA LYS A 15 -0.189 -11.433 4.959 1.00 15.35 C ATOM 164 C LYS A 15 1.174 -11.560 5.631 1.00 42.01 C ATOM 165 O LYS A 15 1.447 -12.540 6.324 1.00 60.52 O ATOM 166 CB LYS A 15 -0.303 -12.443 3.815 1.00 3.33 C ATOM 167 CG LYS A 15 -0.275 -13.890 4.276 1.00 4.33 C ATOM 168 CD LYS A 15 0.998 -14.591 3.834 1.00 64.42 C ATOM 169 CE LYS A 15 0.739 -16.048 3.482 1.00 35.23 C ATOM 170 NZ LYS A 15 0.487 -16.231 2.026 1.00 65.11 N ATOM 0 H LYS A 15 -0.227 -9.966 3.462 1.00 15.30 H new ATOM 0 HA LYS A 15 -0.960 -11.645 5.700 1.00 15.35 H new ATOM 0 HB2 LYS A 15 -1.231 -12.261 3.272 1.00 3.33 H new ATOM 0 HB3 LYS A 15 0.515 -12.278 3.113 1.00 3.33 H new ATOM 0 HG2 LYS A 15 -0.354 -13.928 5.362 1.00 4.33 H new ATOM 0 HG3 LYS A 15 -1.140 -14.418 3.875 1.00 4.33 H new ATOM 0 HD2 LYS A 15 1.417 -14.076 2.970 1.00 64.42 H new ATOM 0 HD3 LYS A 15 1.741 -14.534 4.630 1.00 64.42 H new ATOM 0 HE2 LYS A 15 1.596 -16.652 3.781 1.00 35.23 H new ATOM 0 HE3 LYS A 15 -0.119 -16.411 4.047 1.00 35.23 H new ATOM 0 HZ1 LYS A 15 0.315 -17.237 1.827 1.00 65.11 H new ATOM 0 HZ2 LYS A 15 -0.346 -15.675 1.745 1.00 65.11 H new ATOM 0 HZ3 LYS A 15 1.316 -15.908 1.487 1.00 65.11 H new ATOM 184 N PHE A 16 2.027 -10.562 5.422 1.00 32.24 N ATOM 185 CA PHE A 16 3.362 -10.563 6.008 1.00 2.42 C ATOM 186 C PHE A 16 3.326 -10.048 7.444 1.00 23.54 C ATOM 187 O PHE A 16 3.636 -10.780 8.386 1.00 43.22 O ATOM 188 CB PHE A 16 4.310 -9.702 5.170 1.00 21.21 C ATOM 189 CG PHE A 16 5.575 -9.329 5.889 1.00 21.50 C ATOM 190 CD1 PHE A 16 6.518 -10.294 6.205 1.00 33.54 C ATOM 191 CD2 PHE A 16 5.822 -8.014 6.248 1.00 72.21 C ATOM 192 CE1 PHE A 16 7.682 -9.954 6.868 1.00 61.14 C ATOM 193 CE2 PHE A 16 6.985 -7.668 6.910 1.00 53.20 C ATOM 194 CZ PHE A 16 7.916 -8.639 7.219 1.00 25.12 C ATOM 0 H PHE A 16 1.817 -9.743 4.851 1.00 32.24 H new ATOM 0 HA PHE A 16 3.727 -11.590 6.018 1.00 2.42 H new ATOM 0 HB2 PHE A 16 4.566 -10.240 4.257 1.00 21.21 H new ATOM 0 HB3 PHE A 16 3.791 -8.792 4.869 1.00 21.21 H new ATOM 0 HD1 PHE A 16 6.341 -11.323 5.930 1.00 33.54 H new ATOM 0 HD2 PHE A 16 5.097 -7.250 6.008 1.00 72.21 H new ATOM 0 HE1 PHE A 16 8.408 -10.716 7.111 1.00 61.14 H new ATOM 0 HE2 PHE A 16 7.165 -6.639 7.185 1.00 53.20 H new ATOM 0 HZ PHE A 16 8.826 -8.371 7.735 1.00 25.12 H new ATOM 204 N LEU A 17 2.947 -8.786 7.605 1.00 54.42 N ATOM 205 CA LEU A 17 2.870 -8.172 8.926 1.00 41.41 C ATOM 206 C LEU A 17 1.874 -8.911 9.813 1.00 24.54 C ATOM 207 O LEU A 17 1.972 -8.870 11.039 1.00 20.43 O ATOM 208 CB LEU A 17 2.467 -6.701 8.804 1.00 43.01 C ATOM 209 CG LEU A 17 0.969 -6.407 8.879 1.00 34.12 C ATOM 210 CD1 LEU A 17 0.211 -7.228 7.847 1.00 21.13 C ATOM 211 CD2 LEU A 17 0.440 -6.687 10.279 1.00 50.35 C ATOM 0 H LEU A 17 2.688 -8.167 6.837 1.00 54.42 H new ATOM 0 HA LEU A 17 3.856 -8.236 9.387 1.00 41.41 H new ATOM 0 HB2 LEU A 17 2.967 -6.141 9.595 1.00 43.01 H new ATOM 0 HB3 LEU A 17 2.845 -6.319 7.856 1.00 43.01 H new ATOM 0 HG LEU A 17 0.814 -5.351 8.658 1.00 34.12 H new ATOM 0 HD11 LEU A 17 -0.854 -7.005 7.916 1.00 21.13 H new ATOM 0 HD12 LEU A 17 0.570 -6.979 6.849 1.00 21.13 H new ATOM 0 HD13 LEU A 17 0.373 -8.289 8.036 1.00 21.13 H new ATOM 0 HD21 LEU A 17 -0.628 -6.472 10.314 1.00 50.35 H new ATOM 0 HD22 LEU A 17 0.608 -7.735 10.529 1.00 50.35 H new ATOM 0 HD23 LEU A 17 0.961 -6.055 10.998 1.00 50.35 H new ATOM 223 N GLU A 18 0.919 -9.589 9.185 1.00 54.21 N ATOM 224 CA GLU A 18 -0.094 -10.339 9.919 1.00 62.03 C ATOM 225 C GLU A 18 0.404 -11.742 10.253 1.00 64.24 C ATOM 226 O GLU A 18 0.013 -12.326 11.263 1.00 63.35 O ATOM 227 CB GLU A 18 -1.386 -10.425 9.105 1.00 74.25 C ATOM 228 CG GLU A 18 -1.406 -11.577 8.114 1.00 41.25 C ATOM 229 CD GLU A 18 -1.881 -12.875 8.737 1.00 54.12 C ATOM 230 OE1 GLU A 18 -2.261 -12.858 9.926 1.00 32.41 O ATOM 231 OE2 GLU A 18 -1.874 -13.907 8.034 1.00 25.41 O ATOM 0 H GLU A 18 0.825 -9.635 8.170 1.00 54.21 H new ATOM 0 HA GLU A 18 -0.295 -9.812 10.852 1.00 62.03 H new ATOM 0 HB2 GLU A 18 -2.229 -10.530 9.788 1.00 74.25 H new ATOM 0 HB3 GLU A 18 -1.528 -9.489 8.564 1.00 74.25 H new ATOM 0 HG2 GLU A 18 -2.056 -11.321 7.278 1.00 41.25 H new ATOM 0 HG3 GLU A 18 -0.405 -11.719 7.707 1.00 41.25 H new ATOM 238 N GLU A 19 1.269 -12.276 9.396 1.00 63.32 N ATOM 239 CA GLU A 19 1.820 -13.611 9.599 1.00 33.23 C ATOM 240 C GLU A 19 2.464 -13.730 10.977 1.00 11.25 C ATOM 241 O GLU A 19 2.365 -14.767 11.634 1.00 25.23 O ATOM 242 CB GLU A 19 2.849 -13.934 8.514 1.00 53.33 C ATOM 243 CG GLU A 19 2.433 -15.076 7.601 1.00 4.53 C ATOM 244 CD GLU A 19 3.417 -15.306 6.470 1.00 13.32 C ATOM 245 OE1 GLU A 19 4.277 -14.428 6.245 1.00 75.32 O ATOM 246 OE2 GLU A 19 3.327 -16.362 5.811 1.00 74.04 O ATOM 0 H GLU A 19 1.603 -11.805 8.555 1.00 63.32 H new ATOM 0 HA GLU A 19 1.000 -14.327 9.536 1.00 33.23 H new ATOM 0 HB2 GLU A 19 3.021 -13.042 7.911 1.00 53.33 H new ATOM 0 HB3 GLU A 19 3.798 -14.186 8.988 1.00 53.33 H new ATOM 0 HG2 GLU A 19 2.339 -15.990 8.188 1.00 4.53 H new ATOM 0 HG3 GLU A 19 1.449 -14.863 7.184 1.00 4.53 H new ATOM 253 N LEU A 20 3.124 -12.661 11.409 1.00 12.23 N ATOM 254 CA LEU A 20 3.786 -12.644 12.709 1.00 15.34 C ATOM 255 C LEU A 20 2.805 -12.264 13.814 1.00 2.34 C ATOM 256 O LEU A 20 2.810 -12.855 14.893 1.00 5.23 O ATOM 257 CB LEU A 20 4.959 -11.663 12.693 1.00 1.34 C ATOM 258 CG LEU A 20 4.600 -10.190 12.492 1.00 22.11 C ATOM 259 CD1 LEU A 20 4.417 -9.497 13.833 1.00 33.24 C ATOM 260 CD2 LEU A 20 5.670 -9.488 11.669 1.00 4.00 C ATOM 0 H LEU A 20 3.215 -11.795 10.878 1.00 12.23 H new ATOM 0 HA LEU A 20 4.162 -13.647 12.911 1.00 15.34 H new ATOM 0 HB2 LEU A 20 5.500 -11.759 13.634 1.00 1.34 H new ATOM 0 HB3 LEU A 20 5.645 -11.961 11.900 1.00 1.34 H new ATOM 0 HG LEU A 20 3.657 -10.137 11.947 1.00 22.11 H new ATOM 0 HD11 LEU A 20 4.162 -8.450 13.670 1.00 33.24 H new ATOM 0 HD12 LEU A 20 3.615 -9.984 14.388 1.00 33.24 H new ATOM 0 HD13 LEU A 20 5.343 -9.560 14.404 1.00 33.24 H new ATOM 0 HD21 LEU A 20 5.398 -8.441 11.536 1.00 4.00 H new ATOM 0 HD22 LEU A 20 6.627 -9.551 12.187 1.00 4.00 H new ATOM 0 HD23 LEU A 20 5.752 -9.968 10.694 1.00 4.00 H new ATOM 272 N GLY A 21 1.963 -11.273 13.536 1.00 34.44 N ATOM 273 CA GLY A 21 0.986 -10.833 14.516 1.00 45.12 C ATOM 274 C GLY A 21 0.443 -9.451 14.212 1.00 72.04 C ATOM 275 O GLY A 21 1.189 -8.473 14.198 1.00 24.03 O ATOM 0 H GLY A 21 1.940 -10.767 12.651 1.00 34.44 H new ATOM 0 HA2 GLY A 21 0.161 -11.545 14.548 1.00 45.12 H new ATOM 0 HA3 GLY A 21 1.444 -10.831 15.505 1.00 45.12 H new ATOM 279 N GLU A 22 -0.861 -9.371 13.965 1.00 50.30 N ATOM 280 CA GLU A 22 -1.502 -8.098 13.657 1.00 55.02 C ATOM 281 C GLU A 22 -1.349 -7.117 14.815 1.00 11.34 C ATOM 282 O GLU A 22 -1.914 -7.315 15.890 1.00 25.43 O ATOM 283 CB GLU A 22 -2.986 -8.311 13.347 1.00 2.23 C ATOM 284 CG GLU A 22 -3.741 -9.031 14.452 1.00 42.11 C ATOM 285 CD GLU A 22 -5.082 -9.565 13.989 1.00 32.41 C ATOM 286 OE1 GLU A 22 -5.490 -9.240 12.854 1.00 30.42 O ATOM 287 OE2 GLU A 22 -5.724 -10.308 14.761 1.00 10.21 O ATOM 0 H GLU A 22 -1.493 -10.171 13.972 1.00 50.30 H new ATOM 0 HA GLU A 22 -1.011 -7.676 12.780 1.00 55.02 H new ATOM 0 HB2 GLU A 22 -3.454 -7.343 13.170 1.00 2.23 H new ATOM 0 HB3 GLU A 22 -3.077 -8.883 12.424 1.00 2.23 H new ATOM 0 HG2 GLU A 22 -3.134 -9.857 14.824 1.00 42.11 H new ATOM 0 HG3 GLU A 22 -3.895 -8.347 15.287 1.00 42.11 H new ATOM 294 N GLY A 23 -0.580 -6.056 14.587 1.00 22.45 N ATOM 295 CA GLY A 23 -0.365 -5.060 15.621 1.00 63.24 C ATOM 296 C GLY A 23 0.601 -5.532 16.689 1.00 32.54 C ATOM 297 O GLY A 23 0.584 -5.035 17.816 1.00 62.43 O ATOM 0 H GLY A 23 -0.102 -5.869 13.705 1.00 22.45 H new ATOM 0 HA2 GLY A 23 0.018 -4.146 15.167 1.00 63.24 H new ATOM 0 HA3 GLY A 23 -1.320 -4.810 16.084 1.00 63.24 H new ATOM 301 N LYS A 24 1.445 -6.497 16.338 1.00 55.21 N ATOM 302 CA LYS A 24 2.422 -7.038 17.275 1.00 41.13 C ATOM 303 C LYS A 24 3.843 -6.716 16.825 1.00 44.34 C ATOM 304 O LYS A 24 4.049 -5.921 15.908 1.00 51.31 O ATOM 305 CB LYS A 24 2.249 -8.553 17.406 1.00 14.35 C ATOM 306 CG LYS A 24 0.808 -8.983 17.623 1.00 62.42 C ATOM 307 CD LYS A 24 0.265 -8.469 18.945 1.00 21.04 C ATOM 308 CE LYS A 24 1.028 -9.051 20.125 1.00 32.45 C ATOM 309 NZ LYS A 24 0.297 -8.857 21.409 1.00 44.15 N ATOM 0 H LYS A 24 1.472 -6.920 15.410 1.00 55.21 H new ATOM 0 HA LYS A 24 2.253 -6.573 18.246 1.00 41.13 H new ATOM 0 HB2 LYS A 24 2.631 -9.033 16.505 1.00 14.35 H new ATOM 0 HB3 LYS A 24 2.855 -8.909 18.239 1.00 14.35 H new ATOM 0 HG2 LYS A 24 0.190 -8.612 16.806 1.00 62.42 H new ATOM 0 HG3 LYS A 24 0.745 -10.071 17.601 1.00 62.42 H new ATOM 0 HD2 LYS A 24 0.331 -7.381 18.968 1.00 21.04 H new ATOM 0 HD3 LYS A 24 -0.791 -8.726 19.031 1.00 21.04 H new ATOM 0 HE2 LYS A 24 1.196 -10.115 19.960 1.00 32.45 H new ATOM 0 HE3 LYS A 24 2.009 -8.580 20.191 1.00 32.45 H new ATOM 0 HZ1 LYS A 24 0.850 -9.267 22.189 1.00 44.15 H new ATOM 0 HZ2 LYS A 24 0.159 -7.840 21.580 1.00 44.15 H new ATOM 0 HZ3 LYS A 24 -0.629 -9.328 21.356 1.00 44.15 H new ATOM 323 N ALA A 25 4.821 -7.339 17.474 1.00 32.15 N ATOM 324 CA ALA A 25 6.222 -7.121 17.138 1.00 2.03 C ATOM 325 C ALA A 25 6.805 -8.325 16.407 1.00 61.25 C ATOM 326 O ALA A 25 6.140 -9.349 16.245 1.00 51.12 O ATOM 327 CB ALA A 25 7.027 -6.825 18.395 1.00 14.34 C ATOM 0 H ALA A 25 4.668 -7.999 18.236 1.00 32.15 H new ATOM 0 HA ALA A 25 6.280 -6.261 16.471 1.00 2.03 H new ATOM 0 HB1 ALA A 25 8.072 -6.664 18.129 1.00 14.34 H new ATOM 0 HB2 ALA A 25 6.634 -5.930 18.877 1.00 14.34 H new ATOM 0 HB3 ALA A 25 6.953 -7.669 19.081 1.00 14.34 H new ATOM 333 N THR A 26 8.052 -8.197 15.964 1.00 3.44 N ATOM 334 CA THR A 26 8.724 -9.273 15.248 1.00 61.40 C ATOM 335 C THR A 26 10.234 -9.066 15.233 1.00 2.43 C ATOM 336 O THR A 26 10.740 -8.071 15.754 1.00 41.44 O ATOM 337 CB THR A 26 8.218 -9.384 13.797 1.00 23.02 C ATOM 338 OG1 THR A 26 8.697 -10.596 13.203 1.00 54.32 O ATOM 339 CG2 THR A 26 8.678 -8.192 12.971 1.00 23.14 C ATOM 0 H THR A 26 8.617 -7.357 16.089 1.00 3.44 H new ATOM 0 HA THR A 26 8.493 -10.197 15.778 1.00 61.40 H new ATOM 0 HB THR A 26 7.128 -9.394 13.815 1.00 23.02 H new ATOM 0 HG1 THR A 26 7.936 -11.151 12.933 1.00 54.32 H new ATOM 0 HG21 THR A 26 8.309 -8.292 11.950 1.00 23.14 H new ATOM 0 HG22 THR A 26 8.288 -7.273 13.409 1.00 23.14 H new ATOM 0 HG23 THR A 26 9.767 -8.155 12.961 1.00 23.14 H new ATOM 347 N THR A 27 10.951 -10.011 14.633 1.00 42.40 N ATOM 348 CA THR A 27 12.404 -9.931 14.551 1.00 61.22 C ATOM 349 C THR A 27 12.882 -10.077 13.111 1.00 41.34 C ATOM 350 O THR A 27 12.280 -10.799 12.317 1.00 62.21 O ATOM 351 CB THR A 27 13.076 -11.015 15.415 1.00 73.44 C ATOM 352 OG1 THR A 27 12.719 -12.316 14.933 1.00 12.03 O ATOM 353 CG2 THR A 27 12.664 -10.878 16.872 1.00 13.15 C ATOM 0 H THR A 27 10.549 -10.841 14.197 1.00 42.40 H new ATOM 0 HA THR A 27 12.688 -8.948 14.928 1.00 61.22 H new ATOM 0 HB THR A 27 14.156 -10.886 15.346 1.00 73.44 H new ATOM 0 HG1 THR A 27 13.151 -13.000 15.486 1.00 12.03 H new ATOM 0 HG21 THR A 27 13.151 -11.654 17.462 1.00 13.15 H new ATOM 0 HG22 THR A 27 12.963 -9.898 17.244 1.00 13.15 H new ATOM 0 HG23 THR A 27 11.582 -10.984 16.956 1.00 13.15 H new ATOM 361 N ALA A 28 13.968 -9.386 12.780 1.00 64.10 N ATOM 362 CA ALA A 28 14.529 -9.441 11.435 1.00 14.05 C ATOM 363 C ALA A 28 14.741 -10.883 10.988 1.00 71.14 C ATOM 364 O ALA A 28 14.619 -11.201 9.804 1.00 14.31 O ATOM 365 CB ALA A 28 15.839 -8.670 11.378 1.00 62.11 C ATOM 0 H ALA A 28 14.477 -8.781 13.425 1.00 64.10 H new ATOM 0 HA ALA A 28 13.818 -8.977 10.751 1.00 14.05 H new ATOM 0 HB1 ALA A 28 16.247 -8.719 10.368 1.00 62.11 H new ATOM 0 HB2 ALA A 28 15.660 -7.629 11.647 1.00 62.11 H new ATOM 0 HB3 ALA A 28 16.550 -9.109 12.078 1.00 62.11 H new ATOM 371 N HIS A 29 15.060 -11.753 11.941 1.00 42.03 N ATOM 372 CA HIS A 29 15.290 -13.162 11.644 1.00 72.54 C ATOM 373 C HIS A 29 14.039 -13.803 11.049 1.00 43.14 C ATOM 374 O HIS A 29 14.128 -14.678 10.187 1.00 3.11 O ATOM 375 CB HIS A 29 15.707 -13.911 12.910 1.00 40.12 C ATOM 376 CG HIS A 29 17.121 -13.642 13.326 1.00 35.40 C ATOM 377 ND1 HIS A 29 17.491 -13.425 14.636 1.00 12.43 N ATOM 378 CD2 HIS A 29 18.258 -13.559 12.596 1.00 15.04 C ATOM 379 CE1 HIS A 29 18.794 -13.217 14.694 1.00 1.04 C ATOM 380 NE2 HIS A 29 19.283 -13.294 13.470 1.00 43.30 N ATOM 0 H HIS A 29 15.165 -11.507 12.925 1.00 42.03 H new ATOM 0 HA HIS A 29 16.094 -13.226 10.911 1.00 72.54 H new ATOM 0 HB2 HIS A 29 15.038 -13.632 13.724 1.00 40.12 H new ATOM 0 HB3 HIS A 29 15.582 -14.981 12.747 1.00 40.12 H new ATOM 0 HD2 HIS A 29 18.343 -13.679 11.526 1.00 15.04 H new ATOM 0 HE1 HIS A 29 19.363 -13.018 15.590 1.00 1.04 H new ATOM 0 HE2 HIS A 29 20.264 -13.176 13.215 1.00 43.30 H new ATOM 388 N ASP A 30 12.876 -13.362 11.514 1.00 0.22 N ATOM 389 CA ASP A 30 11.607 -13.892 11.028 1.00 44.30 C ATOM 390 C ASP A 30 11.215 -13.236 9.708 1.00 51.03 C ATOM 391 O ASP A 30 10.816 -13.914 8.760 1.00 60.02 O ATOM 392 CB ASP A 30 10.507 -13.673 12.067 1.00 11.24 C ATOM 393 CG ASP A 30 9.350 -14.638 11.898 1.00 51.44 C ATOM 394 OD1 ASP A 30 9.545 -15.689 11.253 1.00 74.10 O ATOM 395 OD2 ASP A 30 8.249 -14.341 12.409 1.00 45.15 O ATOM 0 H ASP A 30 12.785 -12.639 12.227 1.00 0.22 H new ATOM 0 HA ASP A 30 11.729 -14.962 10.860 1.00 44.30 H new ATOM 0 HB2 ASP A 30 10.928 -13.786 13.066 1.00 11.24 H new ATOM 0 HB3 ASP A 30 10.137 -12.650 11.990 1.00 11.24 H new ATOM 400 N LEU A 31 11.329 -11.914 9.653 1.00 44.32 N ATOM 401 CA LEU A 31 10.986 -11.165 8.449 1.00 74.23 C ATOM 402 C LEU A 31 11.864 -11.588 7.276 1.00 43.44 C ATOM 403 O LEU A 31 11.380 -11.769 6.158 1.00 23.25 O ATOM 404 CB LEU A 31 11.135 -9.663 8.698 1.00 61.41 C ATOM 405 CG LEU A 31 10.523 -9.134 9.995 1.00 14.00 C ATOM 406 CD1 LEU A 31 10.603 -7.616 10.043 1.00 70.13 C ATOM 407 CD2 LEU A 31 9.080 -9.598 10.132 1.00 72.02 C ATOM 0 H LEU A 31 11.656 -11.338 10.428 1.00 44.32 H new ATOM 0 HA LEU A 31 9.948 -11.383 8.199 1.00 74.23 H new ATOM 0 HB2 LEU A 31 12.197 -9.418 8.695 1.00 61.41 H new ATOM 0 HB3 LEU A 31 10.682 -9.130 7.862 1.00 61.41 H new ATOM 0 HG LEU A 31 11.094 -9.534 10.833 1.00 14.00 H new ATOM 0 HD11 LEU A 31 10.162 -7.258 10.973 1.00 70.13 H new ATOM 0 HD12 LEU A 31 11.646 -7.305 9.992 1.00 70.13 H new ATOM 0 HD13 LEU A 31 10.057 -7.196 9.198 1.00 70.13 H new ATOM 0 HD21 LEU A 31 8.660 -9.212 11.061 1.00 72.02 H new ATOM 0 HD22 LEU A 31 8.497 -9.227 9.289 1.00 72.02 H new ATOM 0 HD23 LEU A 31 9.048 -10.687 10.144 1.00 72.02 H new ATOM 419 N SER A 32 13.158 -11.744 7.538 1.00 31.10 N ATOM 420 CA SER A 32 14.105 -12.144 6.504 1.00 52.14 C ATOM 421 C SER A 32 13.853 -13.583 6.064 1.00 42.14 C ATOM 422 O SER A 32 14.311 -14.009 5.004 1.00 13.10 O ATOM 423 CB SER A 32 15.540 -11.998 7.012 1.00 1.25 C ATOM 424 OG SER A 32 15.770 -12.829 8.137 1.00 14.21 O ATOM 0 H SER A 32 13.574 -11.599 8.458 1.00 31.10 H new ATOM 0 HA SER A 32 13.964 -11.489 5.644 1.00 52.14 H new ATOM 0 HB2 SER A 32 16.239 -12.256 6.216 1.00 1.25 H new ATOM 0 HB3 SER A 32 15.731 -10.958 7.279 1.00 1.25 H new ATOM 0 HG SER A 32 15.220 -12.523 8.888 1.00 14.21 H new ATOM 430 N GLY A 33 13.121 -14.328 6.887 1.00 43.41 N ATOM 431 CA GLY A 33 12.821 -15.711 6.567 1.00 51.23 C ATOM 432 C GLY A 33 11.573 -15.852 5.717 1.00 3.44 C ATOM 433 O GLY A 33 11.608 -16.452 4.643 1.00 24.32 O ATOM 0 H GLY A 33 12.731 -13.998 7.770 1.00 43.41 H new ATOM 0 HA2 GLY A 33 13.668 -16.151 6.040 1.00 51.23 H new ATOM 0 HA3 GLY A 33 12.693 -16.275 7.491 1.00 51.23 H new ATOM 437 N LYS A 34 10.466 -15.298 6.199 1.00 11.24 N ATOM 438 CA LYS A 34 9.200 -15.364 5.478 1.00 4.02 C ATOM 439 C LYS A 34 9.306 -14.662 4.128 1.00 10.43 C ATOM 440 O LYS A 34 8.917 -15.213 3.098 1.00 70.11 O ATOM 441 CB LYS A 34 8.083 -14.730 6.309 1.00 15.30 C ATOM 442 CG LYS A 34 8.411 -13.332 6.805 1.00 24.31 C ATOM 443 CD LYS A 34 7.865 -13.094 8.203 1.00 44.11 C ATOM 444 CE LYS A 34 6.352 -13.239 8.242 1.00 31.03 C ATOM 445 NZ LYS A 34 5.790 -12.832 9.560 1.00 53.43 N ATOM 0 H LYS A 34 10.420 -14.798 7.087 1.00 11.24 H new ATOM 0 HA LYS A 34 8.963 -16.414 5.304 1.00 4.02 H new ATOM 0 HB2 LYS A 34 7.174 -14.689 5.709 1.00 15.30 H new ATOM 0 HB3 LYS A 34 7.871 -15.370 7.166 1.00 15.30 H new ATOM 0 HG2 LYS A 34 9.492 -13.190 6.806 1.00 24.31 H new ATOM 0 HG3 LYS A 34 7.993 -12.594 6.120 1.00 24.31 H new ATOM 0 HD2 LYS A 34 8.318 -13.802 8.897 1.00 44.11 H new ATOM 0 HD3 LYS A 34 8.145 -12.096 8.539 1.00 44.11 H new ATOM 0 HE2 LYS A 34 5.908 -12.630 7.454 1.00 31.03 H new ATOM 0 HE3 LYS A 34 6.081 -14.274 8.036 1.00 31.03 H new ATOM 0 HZ1 LYS A 34 4.952 -12.234 9.410 1.00 53.43 H new ATOM 0 HZ2 LYS A 34 5.519 -13.679 10.098 1.00 53.43 H new ATOM 0 HZ3 LYS A 34 6.506 -12.298 10.093 1.00 53.43 H new ATOM 459 N LEU A 35 9.835 -13.443 4.140 1.00 23.34 N ATOM 460 CA LEU A 35 9.994 -12.666 2.916 1.00 12.33 C ATOM 461 C LEU A 35 11.248 -13.092 2.159 1.00 14.31 C ATOM 462 O LEU A 35 11.362 -12.872 0.954 1.00 2.32 O ATOM 463 CB LEU A 35 10.064 -11.173 3.242 1.00 13.14 C ATOM 464 CG LEU A 35 8.769 -10.535 3.748 1.00 23.01 C ATOM 465 CD1 LEU A 35 8.995 -9.071 4.092 1.00 55.21 C ATOM 466 CD2 LEU A 35 7.664 -10.677 2.712 1.00 62.44 C ATOM 0 H LEU A 35 10.161 -12.972 4.984 1.00 23.34 H new ATOM 0 HA LEU A 35 9.128 -12.853 2.281 1.00 12.33 H new ATOM 0 HB2 LEU A 35 10.838 -11.022 3.994 1.00 13.14 H new ATOM 0 HB3 LEU A 35 10.382 -10.640 2.346 1.00 13.14 H new ATOM 0 HG LEU A 35 8.459 -11.056 4.654 1.00 23.01 H new ATOM 0 HD11 LEU A 35 8.063 -8.633 4.450 1.00 55.21 H new ATOM 0 HD12 LEU A 35 9.755 -8.993 4.869 1.00 55.21 H new ATOM 0 HD13 LEU A 35 9.329 -8.536 3.203 1.00 55.21 H new ATOM 0 HD21 LEU A 35 6.750 -10.217 3.089 1.00 62.44 H new ATOM 0 HD22 LEU A 35 7.965 -10.182 1.789 1.00 62.44 H new ATOM 0 HD23 LEU A 35 7.484 -11.734 2.515 1.00 62.44 H new ATOM 478 N GLY A 36 12.185 -13.705 2.875 1.00 65.01 N ATOM 479 CA GLY A 36 13.418 -14.154 2.254 1.00 74.25 C ATOM 480 C GLY A 36 14.387 -13.017 1.999 1.00 53.12 C ATOM 481 O GLY A 36 15.464 -13.222 1.439 1.00 23.01 O ATOM 0 H GLY A 36 12.113 -13.899 3.874 1.00 65.01 H new ATOM 0 HA2 GLY A 36 13.894 -14.896 2.895 1.00 74.25 H new ATOM 0 HA3 GLY A 36 13.187 -14.649 1.311 1.00 74.25 H new ATOM 485 N THR A 37 14.004 -11.812 2.409 1.00 15.30 N ATOM 486 CA THR A 37 14.845 -10.637 2.220 1.00 53.32 C ATOM 487 C THR A 37 16.090 -10.705 3.096 1.00 21.20 C ATOM 488 O THR A 37 16.128 -11.403 4.110 1.00 72.04 O ATOM 489 CB THR A 37 14.078 -9.339 2.538 1.00 35.42 C ATOM 490 OG1 THR A 37 13.253 -9.529 3.694 1.00 45.32 O ATOM 491 CG2 THR A 37 13.216 -8.917 1.358 1.00 14.11 C ATOM 0 H THR A 37 13.116 -11.624 2.874 1.00 15.30 H new ATOM 0 HA THR A 37 15.142 -10.627 1.171 1.00 53.32 H new ATOM 0 HB THR A 37 14.806 -8.552 2.736 1.00 35.42 H new ATOM 0 HG1 THR A 37 12.770 -8.699 3.891 1.00 45.32 H new ATOM 0 HG21 THR A 37 12.684 -7.998 1.606 1.00 14.11 H new ATOM 0 HG22 THR A 37 13.849 -8.746 0.488 1.00 14.11 H new ATOM 0 HG23 THR A 37 12.496 -9.704 1.134 1.00 14.11 H new ATOM 499 N PRO A 38 17.135 -9.964 2.699 1.00 2.13 N ATOM 500 CA PRO A 38 18.402 -9.923 3.436 1.00 12.02 C ATOM 501 C PRO A 38 18.272 -9.201 4.773 1.00 52.11 C ATOM 502 O PRO A 38 17.327 -8.443 4.992 1.00 52.44 O ATOM 503 CB PRO A 38 19.333 -9.149 2.499 1.00 74.51 C ATOM 504 CG PRO A 38 18.423 -8.309 1.671 1.00 61.03 C ATOM 505 CD PRO A 38 17.161 -9.108 1.501 1.00 33.13 C ATOM 0 HA PRO A 38 18.760 -10.922 3.686 1.00 12.02 H new ATOM 0 HB2 PRO A 38 20.038 -8.535 3.060 1.00 74.51 H new ATOM 0 HB3 PRO A 38 19.922 -9.825 1.879 1.00 74.51 H new ATOM 0 HG2 PRO A 38 18.219 -7.356 2.160 1.00 61.03 H new ATOM 0 HG3 PRO A 38 18.874 -8.081 0.705 1.00 61.03 H new ATOM 0 HD2 PRO A 38 16.282 -8.465 1.447 1.00 33.13 H new ATOM 0 HD3 PRO A 38 17.180 -9.699 0.585 1.00 33.13 H new ATOM 513 N LYS A 39 19.227 -9.441 5.665 1.00 50.41 N ATOM 514 CA LYS A 39 19.221 -8.812 6.981 1.00 61.15 C ATOM 515 C LYS A 39 19.347 -7.297 6.860 1.00 3.32 C ATOM 516 O LYS A 39 18.946 -6.557 7.759 1.00 45.53 O ATOM 517 CB LYS A 39 20.363 -9.363 7.837 1.00 64.21 C ATOM 518 CG LYS A 39 19.986 -10.602 8.630 1.00 33.14 C ATOM 519 CD LYS A 39 20.272 -11.873 7.849 1.00 75.51 C ATOM 520 CE LYS A 39 21.746 -12.243 7.906 1.00 72.21 C ATOM 521 NZ LYS A 39 22.059 -13.411 7.036 1.00 12.15 N ATOM 0 H LYS A 39 20.015 -10.067 5.501 1.00 50.41 H new ATOM 0 HA LYS A 39 18.271 -9.042 7.462 1.00 61.15 H new ATOM 0 HB2 LYS A 39 21.209 -9.599 7.191 1.00 64.21 H new ATOM 0 HB3 LYS A 39 20.695 -8.587 8.527 1.00 64.21 H new ATOM 0 HG2 LYS A 39 20.541 -10.618 9.568 1.00 33.14 H new ATOM 0 HG3 LYS A 39 18.927 -10.562 8.887 1.00 33.14 H new ATOM 0 HD2 LYS A 39 19.675 -12.691 8.252 1.00 75.51 H new ATOM 0 HD3 LYS A 39 19.969 -11.739 6.810 1.00 75.51 H new ATOM 0 HE2 LYS A 39 22.347 -11.388 7.596 1.00 72.21 H new ATOM 0 HE3 LYS A 39 22.023 -12.472 8.935 1.00 72.21 H new ATOM 0 HZ1 LYS A 39 23.073 -13.632 7.103 1.00 12.15 H new ATOM 0 HZ2 LYS A 39 21.504 -14.234 7.347 1.00 12.15 H new ATOM 0 HZ3 LYS A 39 21.818 -13.184 6.050 1.00 12.15 H new ATOM 535 N LYS A 40 19.906 -6.841 5.744 1.00 54.11 N ATOM 536 CA LYS A 40 20.082 -5.414 5.504 1.00 43.32 C ATOM 537 C LYS A 40 18.804 -4.793 4.949 1.00 43.11 C ATOM 538 O LYS A 40 18.610 -3.580 5.023 1.00 23.13 O ATOM 539 CB LYS A 40 21.240 -5.179 4.531 1.00 1.20 C ATOM 540 CG LYS A 40 22.610 -5.329 5.169 1.00 44.31 C ATOM 541 CD LYS A 40 23.723 -5.121 4.155 1.00 1.22 C ATOM 542 CE LYS A 40 24.017 -6.397 3.381 1.00 5.41 C ATOM 543 NZ LYS A 40 25.286 -6.296 2.607 1.00 54.30 N ATOM 0 H LYS A 40 20.245 -7.440 4.991 1.00 54.11 H new ATOM 0 HA LYS A 40 20.312 -4.937 6.456 1.00 43.32 H new ATOM 0 HB2 LYS A 40 21.155 -5.882 3.702 1.00 1.20 H new ATOM 0 HB3 LYS A 40 21.152 -4.177 4.110 1.00 1.20 H new ATOM 0 HG2 LYS A 40 22.716 -4.608 5.980 1.00 44.31 H new ATOM 0 HG3 LYS A 40 22.700 -6.321 5.611 1.00 44.31 H new ATOM 0 HD2 LYS A 40 23.441 -4.330 3.461 1.00 1.22 H new ATOM 0 HD3 LYS A 40 24.626 -4.789 4.667 1.00 1.22 H new ATOM 0 HE2 LYS A 40 24.080 -7.236 4.074 1.00 5.41 H new ATOM 0 HE3 LYS A 40 23.192 -6.607 2.700 1.00 5.41 H new ATOM 0 HZ1 LYS A 40 25.451 -7.185 2.093 1.00 54.30 H new ATOM 0 HZ2 LYS A 40 25.217 -5.511 1.928 1.00 54.30 H new ATOM 0 HZ3 LYS A 40 26.077 -6.121 3.259 1.00 54.30 H new ATOM 557 N GLU A 41 17.936 -5.633 4.394 1.00 31.04 N ATOM 558 CA GLU A 41 16.676 -5.165 3.828 1.00 24.01 C ATOM 559 C GLU A 41 15.727 -4.695 4.927 1.00 43.34 C ATOM 560 O GLU A 41 15.377 -3.516 4.996 1.00 72.31 O ATOM 561 CB GLU A 41 16.016 -6.276 3.009 1.00 13.02 C ATOM 562 CG GLU A 41 14.563 -5.996 2.665 1.00 75.22 C ATOM 563 CD GLU A 41 14.320 -4.547 2.291 1.00 42.21 C ATOM 564 OE1 GLU A 41 15.122 -3.994 1.509 1.00 24.41 O ATOM 565 OE2 GLU A 41 13.329 -3.965 2.780 1.00 64.03 O ATOM 0 H GLU A 41 18.082 -6.640 4.324 1.00 31.04 H new ATOM 0 HA GLU A 41 16.892 -4.321 3.174 1.00 24.01 H new ATOM 0 HB2 GLU A 41 16.578 -6.419 2.086 1.00 13.02 H new ATOM 0 HB3 GLU A 41 16.075 -7.211 3.566 1.00 13.02 H new ATOM 0 HG2 GLU A 41 14.260 -6.637 1.837 1.00 75.22 H new ATOM 0 HG3 GLU A 41 13.935 -6.258 3.517 1.00 75.22 H new ATOM 572 N ILE A 42 15.315 -5.624 5.782 1.00 23.21 N ATOM 573 CA ILE A 42 14.408 -5.305 6.877 1.00 33.21 C ATOM 574 C ILE A 42 15.056 -4.341 7.865 1.00 34.21 C ATOM 575 O ILE A 42 14.368 -3.595 8.562 1.00 62.15 O ATOM 576 CB ILE A 42 13.966 -6.574 7.630 1.00 71.11 C ATOM 577 CG1 ILE A 42 15.084 -7.061 8.554 1.00 43.23 C ATOM 578 CG2 ILE A 42 13.573 -7.665 6.645 1.00 41.24 C ATOM 579 CD1 ILE A 42 16.271 -7.637 7.814 1.00 45.40 C ATOM 0 H ILE A 42 15.595 -6.604 5.738 1.00 23.21 H new ATOM 0 HA ILE A 42 13.532 -4.832 6.433 1.00 33.21 H new ATOM 0 HB ILE A 42 13.096 -6.332 8.240 1.00 71.11 H new ATOM 0 HG12 ILE A 42 15.421 -6.230 9.173 1.00 43.23 H new ATOM 0 HG13 ILE A 42 14.684 -7.819 9.228 1.00 43.23 H new ATOM 0 HG21 ILE A 42 13.263 -8.555 7.193 1.00 41.24 H new ATOM 0 HG22 ILE A 42 12.748 -7.315 6.025 1.00 41.24 H new ATOM 0 HG23 ILE A 42 14.426 -7.908 6.011 1.00 41.24 H new ATOM 0 HD11 ILE A 42 17.024 -7.962 8.532 1.00 45.40 H new ATOM 0 HD12 ILE A 42 15.948 -8.489 7.216 1.00 45.40 H new ATOM 0 HD13 ILE A 42 16.697 -6.876 7.161 1.00 45.40 H new ATOM 591 N ALA A 43 16.383 -4.362 7.919 1.00 44.50 N ATOM 592 CA ALA A 43 17.125 -3.487 8.819 1.00 51.44 C ATOM 593 C ALA A 43 17.097 -2.043 8.327 1.00 32.25 C ATOM 594 O ALA A 43 17.134 -1.106 9.125 1.00 53.35 O ATOM 595 CB ALA A 43 18.561 -3.970 8.960 1.00 34.04 C ATOM 0 H ALA A 43 16.967 -4.975 7.350 1.00 44.50 H new ATOM 0 HA ALA A 43 16.644 -3.520 9.797 1.00 51.44 H new ATOM 0 HB1 ALA A 43 19.103 -3.307 9.635 1.00 34.04 H new ATOM 0 HB2 ALA A 43 18.566 -4.982 9.364 1.00 34.04 H new ATOM 0 HB3 ALA A 43 19.044 -3.967 7.983 1.00 34.04 H new ATOM 601 N ARG A 44 17.032 -1.872 7.011 1.00 30.12 N ATOM 602 CA ARG A 44 17.001 -0.542 6.414 1.00 20.42 C ATOM 603 C ARG A 44 15.614 0.080 6.545 1.00 1.34 C ATOM 604 O ARG A 44 15.471 1.211 7.011 1.00 42.01 O ATOM 605 CB ARG A 44 17.403 -0.612 4.940 1.00 71.52 C ATOM 606 CG ARG A 44 18.772 -0.017 4.653 1.00 72.53 C ATOM 607 CD ARG A 44 18.674 1.456 4.291 1.00 51.31 C ATOM 608 NE ARG A 44 19.682 1.847 3.310 1.00 43.15 N ATOM 609 CZ ARG A 44 19.674 1.440 2.045 1.00 21.42 C ATOM 610 NH1 ARG A 44 18.715 0.634 1.611 1.00 31.11 N ATOM 611 NH2 ARG A 44 20.627 1.839 1.212 1.00 33.31 N ATOM 0 H ARG A 44 17.000 -2.638 6.338 1.00 30.12 H new ATOM 0 HA ARG A 44 17.714 0.086 6.948 1.00 20.42 H new ATOM 0 HB2 ARG A 44 17.394 -1.654 4.619 1.00 71.52 H new ATOM 0 HB3 ARG A 44 16.656 -0.088 4.343 1.00 71.52 H new ATOM 0 HG2 ARG A 44 19.412 -0.136 5.527 1.00 72.53 H new ATOM 0 HG3 ARG A 44 19.243 -0.563 3.836 1.00 72.53 H new ATOM 0 HD2 ARG A 44 17.681 1.666 3.894 1.00 51.31 H new ATOM 0 HD3 ARG A 44 18.791 2.059 5.191 1.00 51.31 H new ATOM 0 HE ARG A 44 20.434 2.467 3.612 1.00 43.15 H new ATOM 0 HH11 ARG A 44 17.981 0.325 2.249 1.00 31.11 H new ATOM 0 HH12 ARG A 44 18.711 0.323 0.640 1.00 31.11 H new ATOM 0 HH21 ARG A 44 21.367 2.459 1.543 1.00 33.31 H new ATOM 0 HH22 ARG A 44 20.620 1.526 0.241 1.00 33.31 H new ATOM 625 N VAL A 45 14.595 -0.665 6.131 1.00 34.42 N ATOM 626 CA VAL A 45 13.219 -0.187 6.203 1.00 61.42 C ATOM 627 C VAL A 45 12.838 0.179 7.633 1.00 44.53 C ATOM 628 O VAL A 45 12.095 1.134 7.864 1.00 72.14 O ATOM 629 CB VAL A 45 12.230 -1.243 5.675 1.00 72.14 C ATOM 630 CG1 VAL A 45 12.470 -1.508 4.196 1.00 21.02 C ATOM 631 CG2 VAL A 45 12.343 -2.529 6.480 1.00 13.42 C ATOM 0 H VAL A 45 14.696 -1.602 5.742 1.00 34.42 H new ATOM 0 HA VAL A 45 13.160 0.702 5.575 1.00 61.42 H new ATOM 0 HB VAL A 45 11.217 -0.856 5.791 1.00 72.14 H new ATOM 0 HG11 VAL A 45 11.762 -2.257 3.841 1.00 21.02 H new ATOM 0 HG12 VAL A 45 12.334 -0.584 3.634 1.00 21.02 H new ATOM 0 HG13 VAL A 45 13.487 -1.873 4.052 1.00 21.02 H new ATOM 0 HG21 VAL A 45 11.637 -3.264 6.093 1.00 13.42 H new ATOM 0 HG22 VAL A 45 13.357 -2.922 6.398 1.00 13.42 H new ATOM 0 HG23 VAL A 45 12.117 -2.324 7.526 1.00 13.42 H new ATOM 641 N LEU A 46 13.353 -0.584 8.590 1.00 1.03 N ATOM 642 CA LEU A 46 13.068 -0.339 10.000 1.00 70.41 C ATOM 643 C LEU A 46 13.686 0.977 10.460 1.00 30.01 C ATOM 644 O LEU A 46 13.047 1.763 11.159 1.00 43.10 O ATOM 645 CB LEU A 46 13.598 -1.491 10.855 1.00 23.52 C ATOM 646 CG LEU A 46 12.552 -2.474 11.381 1.00 35.11 C ATOM 647 CD1 LEU A 46 11.697 -1.820 12.456 1.00 42.54 C ATOM 648 CD2 LEU A 46 11.681 -2.986 10.243 1.00 53.42 C ATOM 0 H LEU A 46 13.970 -1.377 8.416 1.00 1.03 H new ATOM 0 HA LEU A 46 11.987 -0.273 10.121 1.00 70.41 H new ATOM 0 HB2 LEU A 46 14.327 -2.048 10.266 1.00 23.52 H new ATOM 0 HB3 LEU A 46 14.131 -1.069 11.707 1.00 23.52 H new ATOM 0 HG LEU A 46 13.071 -3.323 11.825 1.00 35.11 H new ATOM 0 HD11 LEU A 46 10.958 -2.535 12.818 1.00 42.54 H new ATOM 0 HD12 LEU A 46 12.332 -1.504 13.283 1.00 42.54 H new ATOM 0 HD13 LEU A 46 11.187 -0.952 12.037 1.00 42.54 H new ATOM 0 HD21 LEU A 46 10.942 -3.684 10.636 1.00 53.42 H new ATOM 0 HD22 LEU A 46 11.171 -2.147 9.769 1.00 53.42 H new ATOM 0 HD23 LEU A 46 12.305 -3.494 9.507 1.00 53.42 H new ATOM 660 N ALA A 47 14.932 1.211 10.061 1.00 11.12 N ATOM 661 CA ALA A 47 15.635 2.434 10.429 1.00 53.10 C ATOM 662 C ALA A 47 15.090 3.633 9.660 1.00 72.22 C ATOM 663 O ALA A 47 15.198 4.773 10.111 1.00 43.14 O ATOM 664 CB ALA A 47 17.128 2.280 10.181 1.00 72.31 C ATOM 0 H ALA A 47 15.475 0.570 9.483 1.00 11.12 H new ATOM 0 HA ALA A 47 15.471 2.612 11.492 1.00 53.10 H new ATOM 0 HB1 ALA A 47 17.640 3.201 10.460 1.00 72.31 H new ATOM 0 HB2 ALA A 47 17.513 1.455 10.780 1.00 72.31 H new ATOM 0 HB3 ALA A 47 17.302 2.074 9.125 1.00 72.31 H new ATOM 670 N SER A 48 14.504 3.367 8.496 1.00 3.25 N ATOM 671 CA SER A 48 13.946 4.425 7.662 1.00 4.23 C ATOM 672 C SER A 48 12.554 4.820 8.145 1.00 1.41 C ATOM 673 O SER A 48 12.306 5.980 8.479 1.00 73.31 O ATOM 674 CB SER A 48 13.883 3.973 6.202 1.00 30.43 C ATOM 675 OG SER A 48 13.824 5.084 5.326 1.00 53.52 O ATOM 0 H SER A 48 14.404 2.428 8.110 1.00 3.25 H new ATOM 0 HA SER A 48 14.598 5.295 7.737 1.00 4.23 H new ATOM 0 HB2 SER A 48 14.758 3.367 5.968 1.00 30.43 H new ATOM 0 HB3 SER A 48 13.008 3.340 6.051 1.00 30.43 H new ATOM 0 HG SER A 48 13.786 4.768 4.399 1.00 53.52 H new ATOM 681 N LEU A 49 11.649 3.849 8.179 1.00 20.44 N ATOM 682 CA LEU A 49 10.280 4.093 8.621 1.00 4.12 C ATOM 683 C LEU A 49 10.259 4.681 10.029 1.00 63.24 C ATOM 684 O LEU A 49 9.466 5.573 10.328 1.00 71.34 O ATOM 685 CB LEU A 49 9.473 2.795 8.586 1.00 34.53 C ATOM 686 CG LEU A 49 8.727 2.503 7.284 1.00 62.45 C ATOM 687 CD1 LEU A 49 7.596 3.499 7.081 1.00 62.12 C ATOM 688 CD2 LEU A 49 9.686 2.534 6.102 1.00 32.41 C ATOM 0 H LEU A 49 11.838 2.885 7.906 1.00 20.44 H new ATOM 0 HA LEU A 49 9.827 4.813 7.940 1.00 4.12 H new ATOM 0 HB2 LEU A 49 10.150 1.965 8.788 1.00 34.53 H new ATOM 0 HB3 LEU A 49 8.748 2.820 9.399 1.00 34.53 H new ATOM 0 HG LEU A 49 8.296 1.504 7.351 1.00 62.45 H new ATOM 0 HD11 LEU A 49 7.077 3.275 6.149 1.00 62.12 H new ATOM 0 HD12 LEU A 49 6.895 3.428 7.913 1.00 62.12 H new ATOM 0 HD13 LEU A 49 8.004 4.509 7.035 1.00 62.12 H new ATOM 0 HD21 LEU A 49 9.138 2.324 5.183 1.00 32.41 H new ATOM 0 HD22 LEU A 49 10.146 3.520 6.033 1.00 32.41 H new ATOM 0 HD23 LEU A 49 10.461 1.781 6.242 1.00 32.41 H new ATOM 700 N ALA A 50 11.138 4.176 10.888 1.00 20.13 N ATOM 701 CA ALA A 50 11.223 4.654 12.263 1.00 62.33 C ATOM 702 C ALA A 50 11.410 6.166 12.307 1.00 3.45 C ATOM 703 O ALA A 50 10.971 6.830 13.247 1.00 34.51 O ATOM 704 CB ALA A 50 12.361 3.957 12.994 1.00 3.30 C ATOM 0 H ALA A 50 11.801 3.436 10.657 1.00 20.13 H new ATOM 0 HA ALA A 50 10.285 4.416 12.764 1.00 62.33 H new ATOM 0 HB1 ALA A 50 12.413 4.323 14.019 1.00 3.30 H new ATOM 0 HB2 ALA A 50 12.184 2.881 13.001 1.00 3.30 H new ATOM 0 HB3 ALA A 50 13.302 4.166 12.486 1.00 3.30 H new ATOM 710 N LYS A 51 12.066 6.707 11.286 1.00 1.23 N ATOM 711 CA LYS A 51 12.312 8.142 11.208 1.00 54.42 C ATOM 712 C LYS A 51 11.001 8.913 11.087 1.00 33.24 C ATOM 713 O LYS A 51 10.894 10.052 11.542 1.00 51.00 O ATOM 714 CB LYS A 51 13.215 8.462 10.014 1.00 34.42 C ATOM 715 CG LYS A 51 14.064 9.706 10.209 1.00 34.24 C ATOM 716 CD LYS A 51 15.330 9.400 10.992 1.00 74.10 C ATOM 717 CE LYS A 51 16.321 10.551 10.920 1.00 63.12 C ATOM 718 NZ LYS A 51 17.326 10.487 12.017 1.00 10.11 N ATOM 0 H LYS A 51 12.437 6.173 10.500 1.00 1.23 H new ATOM 0 HA LYS A 51 12.811 8.450 12.127 1.00 54.42 H new ATOM 0 HB2 LYS A 51 13.870 7.611 9.826 1.00 34.42 H new ATOM 0 HB3 LYS A 51 12.597 8.590 9.126 1.00 34.42 H new ATOM 0 HG2 LYS A 51 14.328 10.123 9.237 1.00 34.24 H new ATOM 0 HG3 LYS A 51 13.484 10.465 10.735 1.00 34.24 H new ATOM 0 HD2 LYS A 51 15.076 9.202 12.033 1.00 74.10 H new ATOM 0 HD3 LYS A 51 15.793 8.495 10.599 1.00 74.10 H new ATOM 0 HE2 LYS A 51 16.832 10.530 9.958 1.00 63.12 H new ATOM 0 HE3 LYS A 51 15.783 11.497 10.975 1.00 63.12 H new ATOM 0 HZ1 LYS A 51 17.983 11.289 11.933 1.00 10.11 H new ATOM 0 HZ2 LYS A 51 16.841 10.532 12.936 1.00 10.11 H new ATOM 0 HZ3 LYS A 51 17.857 9.595 11.950 1.00 10.11 H new ATOM 732 N LYS A 52 10.004 8.284 10.473 1.00 23.25 N ATOM 733 CA LYS A 52 8.699 8.908 10.295 1.00 12.34 C ATOM 734 C LYS A 52 7.911 8.905 11.602 1.00 64.02 C ATOM 735 O LYS A 52 7.009 9.718 11.796 1.00 51.31 O ATOM 736 CB LYS A 52 7.906 8.180 9.208 1.00 60.31 C ATOM 737 CG LYS A 52 6.836 9.039 8.557 1.00 71.53 C ATOM 738 CD LYS A 52 5.597 8.226 8.220 1.00 61.32 C ATOM 739 CE LYS A 52 5.904 7.137 7.203 1.00 24.34 C ATOM 740 NZ LYS A 52 4.683 6.701 6.470 1.00 3.54 N ATOM 0 H LYS A 52 10.076 7.341 10.090 1.00 23.25 H new ATOM 0 HA LYS A 52 8.858 9.942 9.989 1.00 12.34 H new ATOM 0 HB2 LYS A 52 8.596 7.830 8.440 1.00 60.31 H new ATOM 0 HB3 LYS A 52 7.437 7.297 9.642 1.00 60.31 H new ATOM 0 HG2 LYS A 52 6.566 9.855 9.227 1.00 71.53 H new ATOM 0 HG3 LYS A 52 7.234 9.491 7.648 1.00 71.53 H new ATOM 0 HD2 LYS A 52 5.198 7.775 9.129 1.00 61.32 H new ATOM 0 HD3 LYS A 52 4.824 8.886 7.826 1.00 61.32 H new ATOM 0 HE2 LYS A 52 6.643 7.503 6.491 1.00 24.34 H new ATOM 0 HE3 LYS A 52 6.348 6.281 7.711 1.00 24.34 H new ATOM 0 HZ1 LYS A 52 4.935 5.958 5.787 1.00 3.54 H new ATOM 0 HZ2 LYS A 52 3.987 6.328 7.146 1.00 3.54 H new ATOM 0 HZ3 LYS A 52 4.273 7.512 5.964 1.00 3.54 H new ATOM 754 N GLY A 53 8.260 7.985 12.496 1.00 65.21 N ATOM 755 CA GLY A 53 7.577 7.894 13.773 1.00 41.50 C ATOM 756 C GLY A 53 6.467 6.862 13.765 1.00 65.20 C ATOM 757 O GLY A 53 5.566 6.901 14.603 1.00 51.24 O ATOM 0 H GLY A 53 9.004 7.301 12.358 1.00 65.21 H new ATOM 0 HA2 GLY A 53 8.298 7.641 14.550 1.00 41.50 H new ATOM 0 HA3 GLY A 53 7.161 8.868 14.029 1.00 41.50 H new ATOM 761 N LYS A 54 6.531 5.935 12.815 1.00 20.22 N ATOM 762 CA LYS A 54 5.524 4.886 12.700 1.00 2.50 C ATOM 763 C LYS A 54 6.122 3.520 13.019 1.00 4.11 C ATOM 764 O LYS A 54 5.411 2.597 13.418 1.00 12.33 O ATOM 765 CB LYS A 54 4.927 4.877 11.291 1.00 12.11 C ATOM 766 CG LYS A 54 3.737 3.944 11.141 1.00 45.41 C ATOM 767 CD LYS A 54 2.448 4.608 11.595 1.00 71.42 C ATOM 768 CE LYS A 54 1.289 3.622 11.608 1.00 2.42 C ATOM 769 NZ LYS A 54 1.368 2.689 12.766 1.00 63.23 N ATOM 0 H LYS A 54 7.270 5.889 12.113 1.00 20.22 H new ATOM 0 HA LYS A 54 4.734 5.094 13.422 1.00 2.50 H new ATOM 0 HB2 LYS A 54 4.620 5.889 11.029 1.00 12.11 H new ATOM 0 HB3 LYS A 54 5.700 4.584 10.580 1.00 12.11 H new ATOM 0 HG2 LYS A 54 3.642 3.638 10.099 1.00 45.41 H new ATOM 0 HG3 LYS A 54 3.907 3.039 11.725 1.00 45.41 H new ATOM 0 HD2 LYS A 54 2.584 5.025 12.593 1.00 71.42 H new ATOM 0 HD3 LYS A 54 2.212 5.440 10.931 1.00 71.42 H new ATOM 0 HE2 LYS A 54 0.347 4.169 11.646 1.00 2.42 H new ATOM 0 HE3 LYS A 54 1.288 3.050 10.680 1.00 2.42 H new ATOM 0 HZ1 LYS A 54 0.535 2.067 12.768 1.00 63.23 H new ATOM 0 HZ2 LYS A 54 2.230 2.113 12.689 1.00 63.23 H new ATOM 0 HZ3 LYS A 54 1.394 3.235 13.651 1.00 63.23 H new ATOM 783 N LEU A 55 7.433 3.397 12.842 1.00 2.51 N ATOM 784 CA LEU A 55 8.128 2.144 13.113 1.00 72.52 C ATOM 785 C LEU A 55 8.917 2.228 14.416 1.00 52.35 C ATOM 786 O LEU A 55 9.182 3.318 14.921 1.00 42.51 O ATOM 787 CB LEU A 55 9.067 1.798 11.956 1.00 61.10 C ATOM 788 CG LEU A 55 8.607 0.670 11.032 1.00 71.12 C ATOM 789 CD1 LEU A 55 8.561 -0.651 11.784 1.00 62.22 C ATOM 790 CD2 LEU A 55 7.245 0.993 10.434 1.00 64.44 C ATOM 0 H LEU A 55 8.036 4.150 12.512 1.00 2.51 H new ATOM 0 HA LEU A 55 7.380 1.358 13.214 1.00 72.52 H new ATOM 0 HB2 LEU A 55 9.216 2.695 11.355 1.00 61.10 H new ATOM 0 HB3 LEU A 55 10.038 1.527 12.371 1.00 61.10 H new ATOM 0 HG LEU A 55 9.326 0.576 10.218 1.00 71.12 H new ATOM 0 HD11 LEU A 55 8.231 -1.442 11.110 1.00 62.22 H new ATOM 0 HD12 LEU A 55 9.555 -0.888 12.164 1.00 62.22 H new ATOM 0 HD13 LEU A 55 7.864 -0.571 12.618 1.00 62.22 H new ATOM 0 HD21 LEU A 55 6.933 0.180 9.779 1.00 64.44 H new ATOM 0 HD22 LEU A 55 6.516 1.114 11.235 1.00 64.44 H new ATOM 0 HD23 LEU A 55 7.310 1.917 9.859 1.00 64.44 H new ATOM 802 N GLN A 56 9.290 1.071 14.952 1.00 71.23 N ATOM 803 CA GLN A 56 10.050 1.015 16.195 1.00 41.13 C ATOM 804 C GLN A 56 10.944 -0.220 16.231 1.00 31.14 C ATOM 805 O GLN A 56 10.620 -1.252 15.643 1.00 50.11 O ATOM 806 CB GLN A 56 9.104 1.010 17.396 1.00 15.13 C ATOM 807 CG GLN A 56 8.666 2.399 17.832 1.00 51.21 C ATOM 808 CD GLN A 56 9.837 3.304 18.158 1.00 2.45 C ATOM 809 OE1 GLN A 56 10.005 4.364 17.554 1.00 2.11 O ATOM 810 NE2 GLN A 56 10.655 2.891 19.119 1.00 4.02 N ATOM 0 H GLN A 56 9.078 0.160 14.545 1.00 71.23 H new ATOM 0 HA GLN A 56 10.683 1.901 16.245 1.00 41.13 H new ATOM 0 HB2 GLN A 56 8.221 0.420 17.150 1.00 15.13 H new ATOM 0 HB3 GLN A 56 9.595 0.514 18.233 1.00 15.13 H new ATOM 0 HG2 GLN A 56 8.070 2.853 17.040 1.00 51.21 H new ATOM 0 HG3 GLN A 56 8.022 2.315 18.707 1.00 51.21 H new ATOM 0 HE21 GLN A 56 10.478 2.006 19.594 1.00 4.02 H new ATOM 0 HE22 GLN A 56 11.460 3.459 19.383 1.00 4.02 H new ATOM 819 N LYS A 57 12.071 -0.108 16.926 1.00 30.31 N ATOM 820 CA LYS A 57 13.012 -1.216 17.041 1.00 5.31 C ATOM 821 C LYS A 57 13.566 -1.314 18.459 1.00 33.51 C ATOM 822 O LYS A 57 14.389 -0.498 18.871 1.00 21.44 O ATOM 823 CB LYS A 57 14.161 -1.041 16.045 1.00 22.01 C ATOM 824 CG LYS A 57 14.824 0.324 16.114 1.00 30.14 C ATOM 825 CD LYS A 57 15.712 0.575 14.907 1.00 73.40 C ATOM 826 CE LYS A 57 16.973 -0.274 14.956 1.00 33.43 C ATOM 827 NZ LYS A 57 18.011 0.326 15.839 1.00 64.15 N ATOM 0 H LYS A 57 12.355 0.739 17.418 1.00 30.31 H new ATOM 0 HA LYS A 57 12.478 -2.139 16.813 1.00 5.31 H new ATOM 0 HB2 LYS A 57 14.911 -1.810 16.230 1.00 22.01 H new ATOM 0 HB3 LYS A 57 13.783 -1.201 15.035 1.00 22.01 H new ATOM 0 HG2 LYS A 57 14.059 1.098 16.171 1.00 30.14 H new ATOM 0 HG3 LYS A 57 15.418 0.395 17.025 1.00 30.14 H new ATOM 0 HD2 LYS A 57 15.158 0.354 13.995 1.00 73.40 H new ATOM 0 HD3 LYS A 57 15.984 1.630 14.867 1.00 73.40 H new ATOM 0 HE2 LYS A 57 16.725 -1.273 15.314 1.00 33.43 H new ATOM 0 HE3 LYS A 57 17.374 -0.387 13.949 1.00 33.43 H new ATOM 0 HZ1 LYS A 57 18.855 -0.282 15.846 1.00 64.15 H new ATOM 0 HZ2 LYS A 57 18.267 1.269 15.483 1.00 64.15 H new ATOM 0 HZ3 LYS A 57 17.638 0.411 16.806 1.00 64.15 H new ATOM 841 N GLU A 58 13.109 -2.320 19.199 1.00 14.33 N ATOM 842 CA GLU A 58 13.559 -2.524 20.571 1.00 65.11 C ATOM 843 C GLU A 58 15.034 -2.916 20.606 1.00 11.33 C ATOM 844 O GLU A 58 15.378 -4.090 20.481 1.00 62.51 O ATOM 845 CB GLU A 58 12.717 -3.604 21.253 1.00 61.45 C ATOM 846 CG GLU A 58 12.113 -3.161 22.575 1.00 63.43 C ATOM 847 CD GLU A 58 11.261 -1.915 22.438 1.00 1.42 C ATOM 848 OE1 GLU A 58 10.945 -1.534 21.292 1.00 41.21 O ATOM 849 OE2 GLU A 58 10.910 -1.320 23.479 1.00 42.11 O ATOM 0 H GLU A 58 12.428 -3.005 18.872 1.00 14.33 H new ATOM 0 HA GLU A 58 13.437 -1.585 21.110 1.00 65.11 H new ATOM 0 HB2 GLU A 58 11.915 -3.906 20.580 1.00 61.45 H new ATOM 0 HB3 GLU A 58 13.338 -4.483 21.424 1.00 61.45 H new ATOM 0 HG2 GLU A 58 11.505 -3.969 22.982 1.00 63.43 H new ATOM 0 HG3 GLU A 58 12.913 -2.973 23.291 1.00 63.43 H new ATOM 856 N ALA A 59 15.900 -1.922 20.777 1.00 30.33 N ATOM 857 CA ALA A 59 17.337 -2.162 20.831 1.00 73.03 C ATOM 858 C ALA A 59 17.827 -2.241 22.273 1.00 71.35 C ATOM 859 O ALA A 59 18.452 -1.310 22.778 1.00 21.20 O ATOM 860 CB ALA A 59 18.082 -1.071 20.077 1.00 3.40 C ATOM 0 H ALA A 59 15.631 -0.943 20.880 1.00 30.33 H new ATOM 0 HA ALA A 59 17.539 -3.121 20.354 1.00 73.03 H new ATOM 0 HB1 ALA A 59 19.154 -1.262 20.125 1.00 3.40 H new ATOM 0 HB2 ALA A 59 17.761 -1.064 19.035 1.00 3.40 H new ATOM 0 HB3 ALA A 59 17.866 -0.103 20.529 1.00 3.40 H new ATOM 866 N GLY A 60 17.538 -3.360 22.930 1.00 30.15 N ATOM 867 CA GLY A 60 17.956 -3.539 24.308 1.00 24.44 C ATOM 868 C GLY A 60 18.036 -5.000 24.705 1.00 73.42 C ATOM 869 O GLY A 60 18.568 -5.826 23.962 1.00 55.25 O ATOM 0 H GLY A 60 17.022 -4.145 22.533 1.00 30.15 H new ATOM 0 HA2 GLY A 60 18.931 -3.073 24.452 1.00 24.44 H new ATOM 0 HA3 GLY A 60 17.256 -3.025 24.966 1.00 24.44 H new ATOM 873 N THR A 61 17.507 -5.322 25.881 1.00 31.53 N ATOM 874 CA THR A 61 17.523 -6.693 26.377 1.00 54.11 C ATOM 875 C THR A 61 16.839 -7.640 25.397 1.00 2.21 C ATOM 876 O THR A 61 17.460 -8.540 24.831 1.00 52.44 O ATOM 877 CB THR A 61 16.829 -6.803 27.748 1.00 51.42 C ATOM 878 OG1 THR A 61 16.229 -5.549 28.095 1.00 61.50 O ATOM 879 CG2 THR A 61 17.822 -7.211 28.826 1.00 73.25 C ATOM 0 H THR A 61 17.062 -4.652 26.508 1.00 31.53 H new ATOM 0 HA THR A 61 18.570 -6.978 26.484 1.00 54.11 H new ATOM 0 HB THR A 61 16.056 -7.569 27.679 1.00 51.42 H new ATOM 0 HG1 THR A 61 15.788 -5.627 28.967 1.00 61.50 H new ATOM 0 HG21 THR A 61 17.309 -7.282 29.785 1.00 73.25 H new ATOM 0 HG22 THR A 61 18.256 -8.179 28.574 1.00 73.25 H new ATOM 0 HG23 THR A 61 18.614 -6.465 28.893 1.00 73.25 H new ATOM 887 N PRO A 62 15.530 -7.434 25.190 1.00 31.51 N ATOM 888 CA PRO A 62 14.734 -8.260 24.277 1.00 51.23 C ATOM 889 C PRO A 62 15.102 -8.027 22.815 1.00 15.43 C ATOM 890 O PRO A 62 14.814 -6.978 22.237 1.00 34.34 O ATOM 891 CB PRO A 62 13.298 -7.803 24.546 1.00 30.23 C ATOM 892 CG PRO A 62 13.433 -6.413 25.064 1.00 44.34 C ATOM 893 CD PRO A 62 14.726 -6.381 25.831 1.00 10.53 C ATOM 0 HA PRO A 62 14.896 -9.325 24.445 1.00 51.23 H new ATOM 0 HB2 PRO A 62 12.697 -7.830 23.637 1.00 30.23 H new ATOM 0 HB3 PRO A 62 12.806 -8.450 25.272 1.00 30.23 H new ATOM 0 HG2 PRO A 62 13.446 -5.692 24.247 1.00 44.34 H new ATOM 0 HG3 PRO A 62 12.592 -6.152 25.706 1.00 44.34 H new ATOM 0 HD2 PRO A 62 15.210 -5.407 25.761 1.00 10.53 H new ATOM 0 HD3 PRO A 62 14.570 -6.584 26.890 1.00 10.53 H new ATOM 901 N PRO A 63 15.753 -9.026 22.201 1.00 13.34 N ATOM 902 CA PRO A 63 16.173 -8.953 20.799 1.00 54.12 C ATOM 903 C PRO A 63 14.991 -9.001 19.837 1.00 53.14 C ATOM 904 O PRO A 63 14.574 -10.075 19.402 1.00 61.53 O ATOM 905 CB PRO A 63 17.053 -10.194 20.627 1.00 14.42 C ATOM 906 CG PRO A 63 16.570 -11.147 21.665 1.00 74.11 C ATOM 907 CD PRO A 63 16.129 -10.304 22.829 1.00 14.41 C ATOM 0 HA PRO A 63 16.684 -8.017 20.575 1.00 54.12 H new ATOM 0 HB2 PRO A 63 16.953 -10.614 19.626 1.00 14.42 H new ATOM 0 HB3 PRO A 63 18.107 -9.955 20.769 1.00 14.42 H new ATOM 0 HG2 PRO A 63 15.746 -11.751 21.286 1.00 74.11 H new ATOM 0 HG3 PRO A 63 17.361 -11.836 21.960 1.00 74.11 H new ATOM 0 HD2 PRO A 63 15.289 -10.755 23.356 1.00 14.41 H new ATOM 0 HD3 PRO A 63 16.930 -10.174 23.557 1.00 14.41 H new ATOM 915 N LEU A 64 14.454 -7.831 19.507 1.00 22.11 N ATOM 916 CA LEU A 64 13.319 -7.740 18.595 1.00 45.41 C ATOM 917 C LEU A 64 12.964 -6.283 18.313 1.00 72.43 C ATOM 918 O LEU A 64 13.509 -5.370 18.932 1.00 45.14 O ATOM 919 CB LEU A 64 12.109 -8.468 19.181 1.00 53.11 C ATOM 920 CG LEU A 64 11.240 -7.658 20.145 1.00 62.44 C ATOM 921 CD1 LEU A 64 10.132 -8.526 20.722 1.00 43.23 C ATOM 922 CD2 LEU A 64 12.090 -7.065 21.258 1.00 4.05 C ATOM 0 H LEU A 64 14.786 -6.933 19.857 1.00 22.11 H new ATOM 0 HA LEU A 64 13.600 -8.215 17.655 1.00 45.41 H new ATOM 0 HB2 LEU A 64 11.482 -8.809 18.358 1.00 53.11 H new ATOM 0 HB3 LEU A 64 12.463 -9.357 19.702 1.00 53.11 H new ATOM 0 HG LEU A 64 10.781 -6.840 19.591 1.00 62.44 H new ATOM 0 HD11 LEU A 64 9.524 -7.933 21.405 1.00 43.23 H new ATOM 0 HD12 LEU A 64 9.506 -8.902 19.913 1.00 43.23 H new ATOM 0 HD13 LEU A 64 10.571 -9.365 21.262 1.00 43.23 H new ATOM 0 HD21 LEU A 64 11.456 -6.492 21.934 1.00 4.05 H new ATOM 0 HD22 LEU A 64 12.578 -7.868 21.811 1.00 4.05 H new ATOM 0 HD23 LEU A 64 12.847 -6.409 20.828 1.00 4.05 H new ATOM 934 N TRP A 65 12.045 -6.075 17.377 1.00 71.32 N ATOM 935 CA TRP A 65 11.615 -4.730 17.014 1.00 15.44 C ATOM 936 C TRP A 65 10.297 -4.377 17.696 1.00 21.32 C ATOM 937 O TRP A 65 9.776 -5.150 18.501 1.00 64.22 O ATOM 938 CB TRP A 65 11.465 -4.611 15.497 1.00 63.02 C ATOM 939 CG TRP A 65 12.570 -5.282 14.737 1.00 12.52 C ATOM 940 CD1 TRP A 65 12.437 -6.117 13.665 1.00 23.54 C ATOM 941 CD2 TRP A 65 13.974 -5.174 14.993 1.00 3.33 C ATOM 942 NE1 TRP A 65 13.675 -6.536 13.240 1.00 40.12 N ATOM 943 CE2 TRP A 65 14.634 -5.970 14.037 1.00 24.43 C ATOM 944 CE3 TRP A 65 14.739 -4.480 15.935 1.00 34.45 C ATOM 945 CZ2 TRP A 65 16.021 -6.092 14.000 1.00 51.25 C ATOM 946 CZ3 TRP A 65 16.115 -4.602 15.897 1.00 75.21 C ATOM 947 CH2 TRP A 65 16.744 -5.402 14.934 1.00 24.00 C ATOM 0 H TRP A 65 11.583 -6.820 16.856 1.00 71.32 H new ATOM 0 HA TRP A 65 12.378 -4.029 17.352 1.00 15.44 H new ATOM 0 HB2 TRP A 65 10.511 -5.046 15.198 1.00 63.02 H new ATOM 0 HB3 TRP A 65 11.434 -3.556 15.224 1.00 63.02 H new ATOM 0 HD1 TRP A 65 11.498 -6.406 13.217 1.00 23.54 H new ATOM 0 HE1 TRP A 65 13.851 -7.166 12.458 1.00 40.12 H new ATOM 0 HE3 TRP A 65 14.263 -3.859 16.680 1.00 34.45 H new ATOM 0 HZ2 TRP A 65 16.508 -6.710 13.260 1.00 51.25 H new ATOM 0 HZ3 TRP A 65 16.715 -4.072 16.622 1.00 75.21 H new ATOM 0 HH2 TRP A 65 17.821 -5.475 14.929 1.00 24.00 H new ATOM 958 N LYS A 66 9.762 -3.206 17.370 1.00 54.12 N ATOM 959 CA LYS A 66 8.503 -2.751 17.949 1.00 24.14 C ATOM 960 C LYS A 66 7.646 -2.045 16.904 1.00 62.34 C ATOM 961 O LYS A 66 8.110 -1.755 15.801 1.00 45.23 O ATOM 962 CB LYS A 66 8.771 -1.809 19.125 1.00 12.13 C ATOM 963 CG LYS A 66 8.303 -2.357 20.462 1.00 13.14 C ATOM 964 CD LYS A 66 8.030 -1.241 21.457 1.00 31.44 C ATOM 965 CE LYS A 66 6.545 -1.116 21.760 1.00 14.24 C ATOM 966 NZ LYS A 66 6.300 -0.679 23.163 1.00 73.01 N ATOM 0 H LYS A 66 10.181 -2.554 16.707 1.00 54.12 H new ATOM 0 HA LYS A 66 7.960 -3.625 18.307 1.00 24.14 H new ATOM 0 HB2 LYS A 66 9.840 -1.605 19.180 1.00 12.13 H new ATOM 0 HB3 LYS A 66 8.274 -0.857 18.938 1.00 12.13 H new ATOM 0 HG2 LYS A 66 7.398 -2.947 20.318 1.00 13.14 H new ATOM 0 HG3 LYS A 66 9.060 -3.029 20.866 1.00 13.14 H new ATOM 0 HD2 LYS A 66 8.576 -1.434 22.381 1.00 31.44 H new ATOM 0 HD3 LYS A 66 8.402 -0.297 21.058 1.00 31.44 H new ATOM 0 HE2 LYS A 66 6.093 -0.401 21.073 1.00 14.24 H new ATOM 0 HE3 LYS A 66 6.057 -2.075 21.588 1.00 14.24 H new ATOM 0 HZ1 LYS A 66 5.276 -0.606 23.330 1.00 73.01 H new ATOM 0 HZ2 LYS A 66 6.709 -1.374 23.820 1.00 73.01 H new ATOM 0 HZ3 LYS A 66 6.744 0.248 23.320 1.00 73.01 H new ATOM 980 N ILE A 67 6.395 -1.771 17.258 1.00 62.35 N ATOM 981 CA ILE A 67 5.475 -1.097 16.350 1.00 63.11 C ATOM 982 C ILE A 67 5.076 0.272 16.889 1.00 11.30 C ATOM 983 O ILE A 67 4.950 0.462 18.098 1.00 23.04 O ATOM 984 CB ILE A 67 4.204 -1.934 16.113 1.00 41.41 C ATOM 985 CG1 ILE A 67 3.614 -2.394 17.447 1.00 22.34 C ATOM 986 CG2 ILE A 67 4.515 -3.129 15.224 1.00 14.31 C ATOM 987 CD1 ILE A 67 2.112 -2.571 17.415 1.00 22.13 C ATOM 0 H ILE A 67 5.995 -2.005 18.167 1.00 62.35 H new ATOM 0 HA ILE A 67 6.000 -0.973 15.403 1.00 63.11 H new ATOM 0 HB ILE A 67 3.466 -1.312 15.607 1.00 41.41 H new ATOM 0 HG12 ILE A 67 4.077 -3.338 17.733 1.00 22.34 H new ATOM 0 HG13 ILE A 67 3.870 -1.667 18.218 1.00 22.34 H new ATOM 0 HG21 ILE A 67 3.607 -3.711 15.066 1.00 14.31 H new ATOM 0 HG22 ILE A 67 4.894 -2.779 14.264 1.00 14.31 H new ATOM 0 HG23 ILE A 67 5.267 -3.754 15.705 1.00 14.31 H new ATOM 0 HD11 ILE A 67 1.763 -2.898 18.394 1.00 22.13 H new ATOM 0 HD12 ILE A 67 1.639 -1.623 17.160 1.00 22.13 H new ATOM 0 HD13 ILE A 67 1.850 -3.320 16.668 1.00 22.13 H new ATOM 999 N ALA A 68 4.876 1.224 15.983 1.00 61.43 N ATOM 1000 CA ALA A 68 4.487 2.575 16.367 1.00 71.23 C ATOM 1001 C ALA A 68 3.259 3.034 15.589 1.00 53.44 C ATOM 1002 O ALA A 68 2.351 3.649 16.150 1.00 51.54 O ATOM 1003 CB ALA A 68 5.643 3.539 16.149 1.00 45.23 C ATOM 0 H ALA A 68 4.977 1.084 14.978 1.00 61.43 H new ATOM 0 HA ALA A 68 4.231 2.566 17.427 1.00 71.23 H new ATOM 0 HB1 ALA A 68 5.338 4.544 16.440 1.00 45.23 H new ATOM 0 HB2 ALA A 68 6.495 3.229 16.754 1.00 45.23 H new ATOM 0 HB3 ALA A 68 5.926 3.536 15.096 1.00 45.23 H new TER 1009 ALA A 68