USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 378 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 48 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 GLN :FLIP amide:sc= -0.0385 F(o=-0.77,f=-0.038) USER MOD Single : A 70 LYS NZ :NH3+ -170:sc=-0.00481 (180deg=-0.173) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -1.27 K(o=-1.3,f=-3.7!) USER MOD Single : A 77 ASN : amide:sc= -0.205 K(o=-0.2,f=-1.4) USER MOD Single : A 80 GLN : amide:sc= -0.459 X(o=-0.46,f=0) USER MOD Single : A 81 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.025) USER MOD Single : A 84 LYS NZ :NH3+ 153:sc= -0.147 (180deg=-0.723) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot -60:sc= 1.09 USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N ASN A 48 -0.327 4.681 -3.020 1.00 22.55 N ATOM 20 CA ASN A 48 0.793 5.538 -3.392 1.00 74.24 C ATOM 21 C ASN A 48 0.478 6.322 -4.663 1.00 14.04 C ATOM 22 O ASN A 48 1.026 6.063 -5.734 1.00 70.30 O ATOM 23 CB ASN A 48 2.057 4.701 -3.597 1.00 20.13 C ATOM 24 CG ASN A 48 3.324 5.512 -3.406 1.00 22.25 C ATOM 25 OD1 ASN A 48 3.549 6.506 -4.097 1.00 34.44 O ATOM 26 ND2 ASN A 48 4.160 5.090 -2.464 1.00 21.30 N ATOM 0 HA ASN A 48 0.962 6.246 -2.581 1.00 74.24 H new ATOM 0 HB2 ASN A 48 2.054 3.866 -2.896 1.00 20.13 H new ATOM 0 HB3 ASN A 48 2.049 4.275 -4.600 1.00 20.13 H new ATOM 0 HD21 ASN A 48 5.029 5.595 -2.290 1.00 21.30 H new ATOM 0 HD22 ASN A 48 3.933 4.261 -1.915 1.00 21.30 H new ATOM 33 N PRO A 49 -0.427 7.305 -4.542 1.00 42.21 N ATOM 34 CA PRO A 49 -0.835 8.148 -5.670 1.00 5.42 C ATOM 35 C PRO A 49 0.276 9.092 -6.120 1.00 32.35 C ATOM 36 O PRO A 49 1.418 8.978 -5.675 1.00 22.40 O ATOM 37 CB PRO A 49 -2.017 8.943 -5.109 1.00 62.23 C ATOM 38 CG PRO A 49 -1.790 8.972 -3.637 1.00 43.33 C ATOM 39 CD PRO A 49 -1.120 7.670 -3.295 1.00 74.14 C ATOM 0 HA PRO A 49 -1.081 7.557 -6.552 1.00 5.42 H new ATOM 0 HB2 PRO A 49 -2.049 9.950 -5.524 1.00 62.23 H new ATOM 0 HB3 PRO A 49 -2.966 8.467 -5.354 1.00 62.23 H new ATOM 0 HG2 PRO A 49 -1.164 9.819 -3.355 1.00 43.33 H new ATOM 0 HG3 PRO A 49 -2.732 9.079 -3.099 1.00 43.33 H new ATOM 0 HD2 PRO A 49 -0.422 7.783 -2.466 1.00 74.14 H new ATOM 0 HD3 PRO A 49 -1.844 6.910 -3.001 1.00 74.14 H new ATOM 47 N ASP A 50 -0.067 10.023 -7.003 1.00 31.14 N ATOM 48 CA ASP A 50 0.901 10.988 -7.511 1.00 60.45 C ATOM 49 C ASP A 50 0.392 12.414 -7.332 1.00 2.52 C ATOM 50 O ASP A 50 -0.801 12.656 -7.148 1.00 30.45 O ATOM 51 CB ASP A 50 1.192 10.719 -8.989 1.00 5.03 C ATOM 52 CG ASP A 50 2.373 9.789 -9.186 1.00 63.00 C ATOM 53 OD1 ASP A 50 2.451 8.768 -8.471 1.00 31.12 O ATOM 54 OD2 ASP A 50 3.219 10.082 -10.056 1.00 65.43 O ATOM 0 H ASP A 50 -1.008 10.130 -7.382 1.00 31.14 H new ATOM 0 HA ASP A 50 1.823 10.876 -6.940 1.00 60.45 H new ATOM 0 HB2 ASP A 50 0.309 10.284 -9.457 1.00 5.03 H new ATOM 0 HB3 ASP A 50 1.389 11.664 -9.496 1.00 5.03 H new ATOM 59 N PRO A 51 1.317 13.384 -7.385 1.00 44.23 N ATOM 60 CA PRO A 51 0.986 14.804 -7.230 1.00 62.32 C ATOM 61 C PRO A 51 0.204 15.350 -8.420 1.00 34.34 C ATOM 62 O PRO A 51 -0.268 16.486 -8.394 1.00 45.32 O ATOM 63 CB PRO A 51 2.356 15.479 -7.136 1.00 5.40 C ATOM 64 CG PRO A 51 3.284 14.556 -7.849 1.00 13.54 C ATOM 65 CD PRO A 51 2.758 13.169 -7.602 1.00 10.41 C ATOM 0 HA PRO A 51 0.348 14.982 -6.365 1.00 62.32 H new ATOM 0 HB2 PRO A 51 2.344 16.465 -7.601 1.00 5.40 H new ATOM 0 HB3 PRO A 51 2.658 15.619 -6.098 1.00 5.40 H new ATOM 0 HG2 PRO A 51 3.313 14.778 -8.916 1.00 13.54 H new ATOM 0 HG3 PRO A 51 4.302 14.660 -7.474 1.00 13.54 H new ATOM 0 HD2 PRO A 51 2.943 12.512 -8.452 1.00 10.41 H new ATOM 0 HD3 PRO A 51 3.231 12.709 -6.734 1.00 10.41 H new ATOM 73 N GLN A 52 0.069 14.532 -9.459 1.00 42.51 N ATOM 74 CA GLN A 52 -0.657 14.935 -10.658 1.00 4.21 C ATOM 75 C GLN A 52 -2.127 14.542 -10.562 1.00 11.33 C ATOM 76 O GLN A 52 -2.999 15.236 -11.084 1.00 34.34 O ATOM 77 CB GLN A 52 -0.027 14.300 -11.899 1.00 22.24 C ATOM 78 CG GLN A 52 -0.089 12.781 -11.902 1.00 71.14 C ATOM 79 CD GLN A 52 0.808 12.163 -12.956 1.00 60.44 C ATOM 80 OE1 GLN A 52 1.952 11.801 -12.680 1.00 22.02 O ATOM 81 NE2 GLN A 52 0.292 12.038 -14.174 1.00 25.53 N ATOM 0 H GLN A 52 0.452 13.587 -9.495 1.00 42.51 H new ATOM 0 HA GLN A 52 -0.595 16.020 -10.742 1.00 4.21 H new ATOM 0 HB2 GLN A 52 -0.533 14.678 -12.787 1.00 22.24 H new ATOM 0 HB3 GLN A 52 1.015 14.613 -11.968 1.00 22.24 H new ATOM 0 HG2 GLN A 52 0.200 12.407 -10.920 1.00 71.14 H new ATOM 0 HG3 GLN A 52 -1.117 12.463 -12.074 1.00 71.14 H new ATOM 0 HE21 GLN A 52 -0.661 12.351 -14.359 1.00 25.53 H new ATOM 0 HE22 GLN A 52 0.849 11.629 -14.924 1.00 25.53 H new ATOM 90 N GLU A 53 -2.394 13.426 -9.891 1.00 63.44 N ATOM 91 CA GLU A 53 -3.759 12.941 -9.729 1.00 32.43 C ATOM 92 C GLU A 53 -4.391 13.509 -8.461 1.00 51.44 C ATOM 93 O GLU A 53 -5.568 13.869 -8.449 1.00 14.02 O ATOM 94 CB GLU A 53 -3.778 11.411 -9.679 1.00 55.43 C ATOM 95 CG GLU A 53 -5.103 10.805 -10.112 1.00 1.13 C ATOM 96 CD GLU A 53 -5.542 11.281 -11.483 1.00 32.31 C ATOM 97 OE1 GLU A 53 -4.663 11.514 -12.339 1.00 31.11 O ATOM 98 OE2 GLU A 53 -6.764 11.420 -11.700 1.00 21.20 O ATOM 0 H GLU A 53 -1.683 12.841 -9.451 1.00 63.44 H new ATOM 0 HA GLU A 53 -4.341 13.277 -10.587 1.00 32.43 H new ATOM 0 HB2 GLU A 53 -2.985 11.025 -10.319 1.00 55.43 H new ATOM 0 HB3 GLU A 53 -3.554 11.086 -8.663 1.00 55.43 H new ATOM 0 HG2 GLU A 53 -5.016 9.718 -10.119 1.00 1.13 H new ATOM 0 HG3 GLU A 53 -5.870 11.058 -9.381 1.00 1.13 H new ATOM 105 N VAL A 54 -3.600 13.587 -7.396 1.00 42.11 N ATOM 106 CA VAL A 54 -4.080 14.112 -6.124 1.00 13.14 C ATOM 107 C VAL A 54 -4.340 15.612 -6.211 1.00 32.22 C ATOM 108 O VAL A 54 -5.363 16.102 -5.734 1.00 52.43 O ATOM 109 CB VAL A 54 -3.074 13.842 -4.989 1.00 72.31 C ATOM 110 CG1 VAL A 54 -3.640 14.298 -3.653 1.00 74.31 C ATOM 111 CG2 VAL A 54 -2.705 12.367 -4.945 1.00 61.44 C ATOM 0 H VAL A 54 -2.623 13.293 -7.389 1.00 42.11 H new ATOM 0 HA VAL A 54 -5.014 13.596 -5.902 1.00 13.14 H new ATOM 0 HB VAL A 54 -2.168 14.415 -5.187 1.00 72.31 H new ATOM 0 HG11 VAL A 54 -2.915 14.099 -2.864 1.00 74.31 H new ATOM 0 HG12 VAL A 54 -3.849 15.367 -3.692 1.00 74.31 H new ATOM 0 HG13 VAL A 54 -4.562 13.755 -3.444 1.00 74.31 H new ATOM 0 HG21 VAL A 54 -1.994 12.194 -4.138 1.00 61.44 H new ATOM 0 HG22 VAL A 54 -3.602 11.773 -4.772 1.00 61.44 H new ATOM 0 HG23 VAL A 54 -2.255 12.076 -5.894 1.00 61.44 H new ATOM 121 N GLN A 55 -3.407 16.334 -6.823 1.00 73.21 N ATOM 122 CA GLN A 55 -3.536 17.779 -6.973 1.00 20.54 C ATOM 123 C GLN A 55 -4.889 18.145 -7.573 1.00 12.32 C ATOM 124 O GLN A 55 -5.600 19.002 -7.047 1.00 75.14 O ATOM 125 CB GLN A 55 -2.410 18.324 -7.852 1.00 62.25 C ATOM 126 CG GLN A 55 -2.602 19.777 -8.256 1.00 30.22 C ATOM 127 CD GLN A 55 -1.365 20.373 -8.897 1.00 63.15 C ATOM 128 OE1 GLN A 55 -0.224 20.228 -8.233 1.00 24.30 O flip ATOM 129 NE2 GLN A 55 -1.433 20.958 -9.979 1.00 34.04 N flip ATOM 0 H GLN A 55 -2.554 15.943 -7.223 1.00 73.21 H new ATOM 0 HA GLN A 55 -3.465 18.230 -5.983 1.00 20.54 H new ATOM 0 HB2 GLN A 55 -1.464 18.226 -7.319 1.00 62.25 H new ATOM 0 HB3 GLN A 55 -2.334 17.713 -8.751 1.00 62.25 H new ATOM 0 HG2 GLN A 55 -3.438 19.849 -8.952 1.00 30.22 H new ATOM 0 HG3 GLN A 55 -2.869 20.363 -7.376 1.00 30.22 H new ATOM 0 HE21 GLN A 55 -2.331 21.047 -10.455 1.00 34.04 H new ATOM 0 HE22 GLN A 55 -0.592 21.354 -10.399 1.00 34.04 H new ATOM 138 N ARG A 56 -5.238 17.492 -8.676 1.00 73.21 N ATOM 139 CA ARG A 56 -6.506 17.751 -9.349 1.00 23.43 C ATOM 140 C ARG A 56 -7.676 17.590 -8.383 1.00 73.01 C ATOM 141 O ARG A 56 -8.735 18.189 -8.571 1.00 21.44 O ATOM 142 CB ARG A 56 -6.679 16.805 -10.538 1.00 65.34 C ATOM 143 CG ARG A 56 -5.715 17.081 -11.681 1.00 60.21 C ATOM 144 CD ARG A 56 -6.202 18.225 -12.556 1.00 71.13 C ATOM 145 NE ARG A 56 -5.274 18.514 -13.646 1.00 63.11 N ATOM 146 CZ ARG A 56 -5.610 19.192 -14.738 1.00 32.22 C ATOM 147 NH1 ARG A 56 -6.846 19.648 -14.884 1.00 53.40 N ATOM 148 NH2 ARG A 56 -4.709 19.415 -15.686 1.00 30.41 N ATOM 0 H ARG A 56 -4.661 16.780 -9.123 1.00 73.21 H new ATOM 0 HA ARG A 56 -6.494 18.779 -9.710 1.00 23.43 H new ATOM 0 HB2 ARG A 56 -6.542 15.779 -10.198 1.00 65.34 H new ATOM 0 HB3 ARG A 56 -7.701 16.884 -10.909 1.00 65.34 H new ATOM 0 HG2 ARG A 56 -4.731 17.323 -11.279 1.00 60.21 H new ATOM 0 HG3 ARG A 56 -5.600 16.182 -12.286 1.00 60.21 H new ATOM 0 HD2 ARG A 56 -7.179 17.975 -12.969 1.00 71.13 H new ATOM 0 HD3 ARG A 56 -6.333 19.118 -11.945 1.00 71.13 H new ATOM 0 HE ARG A 56 -4.315 18.177 -13.564 1.00 63.11 H new ATOM 0 HH11 ARG A 56 -7.541 19.479 -14.157 1.00 53.40 H new ATOM 0 HH12 ARG A 56 -7.102 20.168 -15.723 1.00 53.40 H new ATOM 0 HH21 ARG A 56 -3.757 19.066 -15.577 1.00 30.41 H new ATOM 0 HH22 ARG A 56 -4.968 19.936 -16.524 1.00 30.41 H new ATOM 162 N ALA A 57 -7.478 16.777 -7.350 1.00 44.35 N ATOM 163 CA ALA A 57 -8.515 16.539 -6.355 1.00 55.11 C ATOM 164 C ALA A 57 -8.467 17.589 -5.250 1.00 33.52 C ATOM 165 O ALA A 57 -9.473 17.858 -4.591 1.00 42.24 O ATOM 166 CB ALA A 57 -8.372 15.143 -5.767 1.00 12.20 C ATOM 0 H ALA A 57 -6.608 16.272 -7.181 1.00 44.35 H new ATOM 0 HA ALA A 57 -9.483 16.615 -6.850 1.00 55.11 H new ATOM 0 HB1 ALA A 57 -9.153 14.979 -5.025 1.00 12.20 H new ATOM 0 HB2 ALA A 57 -8.465 14.402 -6.561 1.00 12.20 H new ATOM 0 HB3 ALA A 57 -7.395 15.046 -5.293 1.00 12.20 H new ATOM 172 N LEU A 58 -7.293 18.177 -5.050 1.00 53.23 N ATOM 173 CA LEU A 58 -7.114 19.198 -4.023 1.00 62.42 C ATOM 174 C LEU A 58 -8.157 20.301 -4.164 1.00 14.14 C ATOM 175 O LEU A 58 -8.691 20.795 -3.170 1.00 64.35 O ATOM 176 CB LEU A 58 -5.708 19.795 -4.110 1.00 53.13 C ATOM 177 CG LEU A 58 -5.262 20.637 -2.915 1.00 2.34 C ATOM 178 CD1 LEU A 58 -5.953 21.992 -2.928 1.00 62.11 C ATOM 179 CD2 LEU A 58 -5.545 19.905 -1.611 1.00 40.01 C ATOM 0 H LEU A 58 -6.451 17.965 -5.585 1.00 53.23 H new ATOM 0 HA LEU A 58 -7.242 18.725 -3.049 1.00 62.42 H new ATOM 0 HB2 LEU A 58 -4.996 18.980 -4.241 1.00 53.13 H new ATOM 0 HB3 LEU A 58 -5.652 20.413 -5.006 1.00 53.13 H new ATOM 0 HG LEU A 58 -4.187 20.800 -2.992 1.00 2.34 H new ATOM 0 HD11 LEU A 58 -5.623 22.577 -2.070 1.00 62.11 H new ATOM 0 HD12 LEU A 58 -5.700 22.521 -3.847 1.00 62.11 H new ATOM 0 HD13 LEU A 58 -7.033 21.850 -2.877 1.00 62.11 H new ATOM 0 HD21 LEU A 58 -5.221 20.519 -0.771 1.00 40.01 H new ATOM 0 HD22 LEU A 58 -6.614 19.711 -1.527 1.00 40.01 H new ATOM 0 HD23 LEU A 58 -5.003 18.960 -1.599 1.00 40.01 H new ATOM 191 N ALA A 59 -8.445 20.682 -5.404 1.00 34.30 N ATOM 192 CA ALA A 59 -9.428 21.723 -5.675 1.00 14.44 C ATOM 193 C ALA A 59 -10.834 21.141 -5.768 1.00 35.34 C ATOM 194 O ALA A 59 -11.823 21.873 -5.740 1.00 13.51 O ATOM 195 CB ALA A 59 -9.075 22.462 -6.957 1.00 52.01 C ATOM 0 H ALA A 59 -8.011 20.285 -6.237 1.00 34.30 H new ATOM 0 HA ALA A 59 -9.410 22.429 -4.845 1.00 14.44 H new ATOM 0 HB1 ALA A 59 -9.818 23.237 -7.147 1.00 52.01 H new ATOM 0 HB2 ALA A 59 -8.091 22.920 -6.854 1.00 52.01 H new ATOM 0 HB3 ALA A 59 -9.062 21.759 -7.790 1.00 52.01 H new ATOM 201 N ARG A 60 -10.916 19.819 -5.879 1.00 30.24 N ATOM 202 CA ARG A 60 -12.202 19.138 -5.978 1.00 5.32 C ATOM 203 C ARG A 60 -12.819 18.939 -4.597 1.00 11.03 C ATOM 204 O ARG A 60 -13.952 18.473 -4.474 1.00 73.13 O ATOM 205 CB ARG A 60 -12.035 17.786 -6.674 1.00 4.25 C ATOM 206 CG ARG A 60 -11.690 17.899 -8.150 1.00 11.24 C ATOM 207 CD ARG A 60 -12.848 17.450 -9.028 1.00 5.13 C ATOM 208 NE ARG A 60 -12.708 16.058 -9.448 1.00 10.34 N ATOM 209 CZ ARG A 60 -11.784 15.638 -10.304 1.00 41.35 C ATOM 210 NH1 ARG A 60 -10.922 16.498 -10.829 1.00 40.22 N ATOM 211 NH2 ARG A 60 -11.720 14.355 -10.638 1.00 14.44 N ATOM 0 H ARG A 60 -10.107 19.198 -5.903 1.00 30.24 H new ATOM 0 HA ARG A 60 -12.871 19.763 -6.569 1.00 5.32 H new ATOM 0 HB2 ARG A 60 -11.252 17.221 -6.169 1.00 4.25 H new ATOM 0 HB3 ARG A 60 -12.958 17.216 -6.568 1.00 4.25 H new ATOM 0 HG2 ARG A 60 -11.431 18.931 -8.386 1.00 11.24 H new ATOM 0 HG3 ARG A 60 -10.811 17.292 -8.367 1.00 11.24 H new ATOM 0 HD2 ARG A 60 -13.784 17.572 -8.484 1.00 5.13 H new ATOM 0 HD3 ARG A 60 -12.905 18.090 -9.908 1.00 5.13 H new ATOM 0 HE ARG A 60 -13.356 15.371 -9.062 1.00 10.34 H new ATOM 0 HH11 ARG A 60 -10.968 17.485 -10.575 1.00 40.22 H new ATOM 0 HH12 ARG A 60 -10.213 16.173 -11.486 1.00 40.22 H new ATOM 0 HH21 ARG A 60 -12.381 13.690 -10.237 1.00 14.44 H new ATOM 0 HH22 ARG A 60 -11.010 14.034 -11.296 1.00 14.44 H new ATOM 225 N ILE A 61 -12.067 19.294 -3.561 1.00 5.40 N ATOM 226 CA ILE A 61 -12.540 19.155 -2.190 1.00 33.04 C ATOM 227 C ILE A 61 -13.764 20.030 -1.939 1.00 61.11 C ATOM 228 O ILE A 61 -14.691 19.632 -1.233 1.00 12.14 O ATOM 229 CB ILE A 61 -11.443 19.524 -1.174 1.00 44.24 C ATOM 230 CG1 ILE A 61 -10.223 18.619 -1.358 1.00 3.04 C ATOM 231 CG2 ILE A 61 -11.978 19.420 0.246 1.00 62.12 C ATOM 232 CD1 ILE A 61 -8.953 19.189 -0.765 1.00 41.03 C ATOM 0 H ILE A 61 -11.127 19.680 -3.645 1.00 5.40 H new ATOM 0 HA ILE A 61 -12.810 18.108 -2.055 1.00 33.04 H new ATOM 0 HB ILE A 61 -11.137 20.555 -1.350 1.00 44.24 H new ATOM 0 HG12 ILE A 61 -10.426 17.651 -0.899 1.00 3.04 H new ATOM 0 HG13 ILE A 61 -10.070 18.441 -2.422 1.00 3.04 H new ATOM 0 HG21 ILE A 61 -11.190 19.684 0.952 1.00 62.12 H new ATOM 0 HG22 ILE A 61 -12.819 20.102 0.369 1.00 62.12 H new ATOM 0 HG23 ILE A 61 -12.309 18.399 0.436 1.00 62.12 H new ATOM 0 HD11 ILE A 61 -8.130 18.495 -0.933 1.00 41.03 H new ATOM 0 HD12 ILE A 61 -8.726 20.143 -1.241 1.00 41.03 H new ATOM 0 HD13 ILE A 61 -9.088 19.341 0.306 1.00 41.03 H new ATOM 244 N LEU A 62 -13.761 21.223 -2.524 1.00 21.33 N ATOM 245 CA LEU A 62 -14.872 22.155 -2.366 1.00 21.10 C ATOM 246 C LEU A 62 -16.205 21.463 -2.634 1.00 0.53 C ATOM 247 O LEU A 62 -17.183 21.677 -1.916 1.00 44.22 O ATOM 248 CB LEU A 62 -14.703 23.345 -3.312 1.00 2.34 C ATOM 249 CG LEU A 62 -13.903 24.528 -2.765 1.00 11.40 C ATOM 250 CD1 LEU A 62 -13.767 25.614 -3.821 1.00 12.31 C ATOM 251 CD2 LEU A 62 -14.561 25.082 -1.509 1.00 43.14 C ATOM 0 H LEU A 62 -13.002 21.567 -3.112 1.00 21.33 H new ATOM 0 HA LEU A 62 -14.870 22.514 -1.337 1.00 21.10 H new ATOM 0 HB2 LEU A 62 -14.218 22.994 -4.223 1.00 2.34 H new ATOM 0 HB3 LEU A 62 -15.693 23.702 -3.596 1.00 2.34 H new ATOM 0 HG LEU A 62 -12.905 24.177 -2.503 1.00 11.40 H new ATOM 0 HD11 LEU A 62 -13.195 26.448 -3.414 1.00 12.31 H new ATOM 0 HD12 LEU A 62 -13.251 25.211 -4.693 1.00 12.31 H new ATOM 0 HD13 LEU A 62 -14.757 25.962 -4.114 1.00 12.31 H new ATOM 0 HD21 LEU A 62 -13.978 25.923 -1.134 1.00 43.14 H new ATOM 0 HD22 LEU A 62 -15.571 25.417 -1.745 1.00 43.14 H new ATOM 0 HD23 LEU A 62 -14.606 24.303 -0.748 1.00 43.14 H new ATOM 263 N CYS A 63 -16.237 20.632 -3.670 1.00 3.12 N ATOM 264 CA CYS A 63 -17.448 19.907 -4.032 1.00 55.13 C ATOM 265 C CYS A 63 -17.477 18.531 -3.373 1.00 11.44 C ATOM 266 O CYS A 63 -18.537 18.037 -2.990 1.00 11.00 O ATOM 267 CB CYS A 63 -17.544 19.758 -5.552 1.00 5.10 C ATOM 268 SG CYS A 63 -19.249 19.748 -6.193 1.00 23.31 S ATOM 0 H CYS A 63 -15.437 20.444 -4.274 1.00 3.12 H new ATOM 0 HA CYS A 63 -18.304 20.480 -3.675 1.00 55.13 H new ATOM 0 HB2 CYS A 63 -16.996 20.575 -6.022 1.00 5.10 H new ATOM 0 HB3 CYS A 63 -17.051 18.832 -5.847 1.00 5.10 H new ATOM 273 N ALA A 64 -16.305 17.919 -3.243 1.00 3.01 N ATOM 274 CA ALA A 64 -16.195 16.602 -2.628 1.00 5.22 C ATOM 275 C ALA A 64 -15.969 16.716 -1.124 1.00 23.20 C ATOM 276 O ALA A 64 -15.045 16.112 -0.577 1.00 42.01 O ATOM 277 CB ALA A 64 -15.068 15.810 -3.274 1.00 44.23 C ATOM 0 H ALA A 64 -15.418 18.314 -3.555 1.00 3.01 H new ATOM 0 HA ALA A 64 -17.135 16.073 -2.789 1.00 5.22 H new ATOM 0 HB1 ALA A 64 -14.997 14.829 -2.805 1.00 44.23 H new ATOM 0 HB2 ALA A 64 -15.271 15.690 -4.338 1.00 44.23 H new ATOM 0 HB3 ALA A 64 -14.127 16.343 -3.143 1.00 44.23 H new ATOM 283 N LEU A 65 -16.817 17.493 -0.460 1.00 50.43 N ATOM 284 CA LEU A 65 -16.710 17.687 0.982 1.00 64.14 C ATOM 285 C LEU A 65 -17.024 16.395 1.729 1.00 2.13 C ATOM 286 O LEU A 65 -16.768 16.281 2.927 1.00 3.12 O ATOM 287 CB LEU A 65 -17.657 18.798 1.439 1.00 62.41 C ATOM 288 CG LEU A 65 -16.995 20.098 1.896 1.00 50.10 C ATOM 289 CD1 LEU A 65 -16.420 20.851 0.706 1.00 13.34 C ATOM 290 CD2 LEU A 65 -17.991 20.967 2.649 1.00 14.42 C ATOM 0 H LEU A 65 -17.587 17.999 -0.897 1.00 50.43 H new ATOM 0 HA LEU A 65 -15.684 17.977 1.210 1.00 64.14 H new ATOM 0 HB2 LEU A 65 -18.337 19.029 0.619 1.00 62.41 H new ATOM 0 HB3 LEU A 65 -18.265 18.415 2.259 1.00 62.41 H new ATOM 0 HG LEU A 65 -16.177 19.849 2.572 1.00 50.10 H new ATOM 0 HD11 LEU A 65 -15.953 21.774 1.050 1.00 13.34 H new ATOM 0 HD12 LEU A 65 -15.675 20.231 0.209 1.00 13.34 H new ATOM 0 HD13 LEU A 65 -17.220 21.089 0.005 1.00 13.34 H new ATOM 0 HD21 LEU A 65 -17.503 21.888 2.967 1.00 14.42 H new ATOM 0 HD22 LEU A 65 -18.830 21.208 1.996 1.00 14.42 H new ATOM 0 HD23 LEU A 65 -18.355 20.429 3.524 1.00 14.42 H new ATOM 302 N GLY A 66 -17.579 15.422 1.013 1.00 51.43 N ATOM 303 CA GLY A 66 -17.917 14.151 1.624 1.00 32.44 C ATOM 304 C GLY A 66 -17.259 12.978 0.925 1.00 24.25 C ATOM 305 O GLY A 66 -17.815 11.881 0.883 1.00 41.12 O ATOM 0 H GLY A 66 -17.801 15.492 0.020 1.00 51.43 H new ATOM 0 HA2 GLY A 66 -17.614 14.163 2.671 1.00 32.44 H new ATOM 0 HA3 GLY A 66 -18.999 14.020 1.607 1.00 32.44 H new ATOM 309 N GLU A 67 -16.071 13.210 0.375 1.00 61.20 N ATOM 310 CA GLU A 67 -15.338 12.163 -0.328 1.00 1.33 C ATOM 311 C GLU A 67 -13.843 12.467 -0.350 1.00 4.25 C ATOM 312 O GLU A 67 -13.021 11.625 0.014 1.00 62.43 O ATOM 313 CB GLU A 67 -15.861 12.016 -1.758 1.00 45.33 C ATOM 314 CG GLU A 67 -17.143 11.207 -1.858 1.00 1.43 C ATOM 315 CD GLU A 67 -17.476 10.815 -3.284 1.00 20.10 C ATOM 316 OE1 GLU A 67 -16.846 11.362 -4.213 1.00 53.20 O ATOM 317 OE2 GLU A 67 -18.367 9.960 -3.471 1.00 21.44 O ATOM 0 H GLU A 67 -15.596 14.112 0.403 1.00 61.20 H new ATOM 0 HA GLU A 67 -15.493 11.225 0.206 1.00 1.33 H new ATOM 0 HB2 GLU A 67 -16.034 13.008 -2.176 1.00 45.33 H new ATOM 0 HB3 GLU A 67 -15.093 11.541 -2.369 1.00 45.33 H new ATOM 0 HG2 GLU A 67 -17.048 10.307 -1.250 1.00 1.43 H new ATOM 0 HG3 GLU A 67 -17.967 11.787 -1.443 1.00 1.43 H new ATOM 324 N LEU A 68 -13.497 13.676 -0.778 1.00 50.03 N ATOM 325 CA LEU A 68 -12.101 14.093 -0.849 1.00 23.44 C ATOM 326 C LEU A 68 -11.434 13.997 0.520 1.00 14.31 C ATOM 327 O LEU A 68 -10.211 13.900 0.621 1.00 73.32 O ATOM 328 CB LEU A 68 -12.001 15.524 -1.378 1.00 52.23 C ATOM 329 CG LEU A 68 -11.040 15.742 -2.547 1.00 42.03 C ATOM 330 CD1 LEU A 68 -9.601 15.533 -2.101 1.00 50.31 C ATOM 331 CD2 LEU A 68 -11.383 14.811 -3.701 1.00 21.43 C ATOM 0 H LEU A 68 -14.164 14.385 -1.081 1.00 50.03 H new ATOM 0 HA LEU A 68 -11.582 13.423 -1.534 1.00 23.44 H new ATOM 0 HB2 LEU A 68 -12.996 15.846 -1.686 1.00 52.23 H new ATOM 0 HB3 LEU A 68 -11.696 16.173 -0.557 1.00 52.23 H new ATOM 0 HG LEU A 68 -11.146 16.770 -2.892 1.00 42.03 H new ATOM 0 HD11 LEU A 68 -8.931 15.692 -2.946 1.00 50.31 H new ATOM 0 HD12 LEU A 68 -9.359 16.241 -1.308 1.00 50.31 H new ATOM 0 HD13 LEU A 68 -9.480 14.516 -1.729 1.00 50.31 H new ATOM 0 HD21 LEU A 68 -10.689 14.980 -4.524 1.00 21.43 H new ATOM 0 HD22 LEU A 68 -11.306 13.776 -3.369 1.00 21.43 H new ATOM 0 HD23 LEU A 68 -12.400 15.009 -4.038 1.00 21.43 H new ATOM 343 N ASP A 69 -12.247 14.024 1.571 1.00 42.12 N ATOM 344 CA ASP A 69 -11.737 13.937 2.934 1.00 4.32 C ATOM 345 C ASP A 69 -10.962 12.640 3.143 1.00 62.10 C ATOM 346 O ASP A 69 -10.153 12.528 4.065 1.00 53.13 O ATOM 347 CB ASP A 69 -12.887 14.026 3.939 1.00 43.35 C ATOM 348 CG ASP A 69 -13.765 12.791 3.924 1.00 70.21 C ATOM 349 OD1 ASP A 69 -13.335 11.750 4.464 1.00 65.24 O ATOM 350 OD2 ASP A 69 -14.883 12.865 3.373 1.00 33.15 O ATOM 0 H ASP A 69 -13.262 14.105 1.505 1.00 42.12 H new ATOM 0 HA ASP A 69 -11.058 14.775 3.095 1.00 4.32 H new ATOM 0 HB2 ASP A 69 -12.480 14.167 4.940 1.00 43.35 H new ATOM 0 HB3 ASP A 69 -13.494 14.903 3.715 1.00 43.35 H new ATOM 355 N LYS A 70 -11.215 11.661 2.281 1.00 20.55 N ATOM 356 CA LYS A 70 -10.542 10.370 2.370 1.00 51.00 C ATOM 357 C LYS A 70 -9.152 10.438 1.746 1.00 23.54 C ATOM 358 O LYS A 70 -8.237 9.728 2.166 1.00 24.23 O ATOM 359 CB LYS A 70 -11.373 9.290 1.674 1.00 61.31 C ATOM 360 CG LYS A 70 -12.040 8.321 2.636 1.00 45.25 C ATOM 361 CD LYS A 70 -11.108 7.183 3.016 1.00 63.11 C ATOM 362 CE LYS A 70 -11.856 6.063 3.722 1.00 24.34 C ATOM 363 NZ LYS A 70 -12.672 6.572 4.859 1.00 31.40 N ATOM 0 H LYS A 70 -11.881 11.737 1.513 1.00 20.55 H new ATOM 0 HA LYS A 70 -10.436 10.115 3.424 1.00 51.00 H new ATOM 0 HB2 LYS A 70 -12.139 9.769 1.065 1.00 61.31 H new ATOM 0 HB3 LYS A 70 -10.730 8.730 0.995 1.00 61.31 H new ATOM 0 HG2 LYS A 70 -12.350 8.854 3.535 1.00 45.25 H new ATOM 0 HG3 LYS A 70 -12.943 7.916 2.179 1.00 45.25 H new ATOM 0 HD2 LYS A 70 -10.626 6.792 2.120 1.00 63.11 H new ATOM 0 HD3 LYS A 70 -10.318 7.560 3.665 1.00 63.11 H new ATOM 0 HE2 LYS A 70 -12.504 5.553 3.009 1.00 24.34 H new ATOM 0 HE3 LYS A 70 -11.143 5.325 4.089 1.00 24.34 H new ATOM 0 HZ1 LYS A 70 -13.029 5.770 5.416 1.00 31.40 H new ATOM 0 HZ2 LYS A 70 -12.083 7.179 5.464 1.00 31.40 H new ATOM 0 HZ3 LYS A 70 -13.474 7.123 4.492 1.00 31.40 H new ATOM 377 N LEU A 71 -8.999 11.295 0.744 1.00 51.43 N ATOM 378 CA LEU A 71 -7.719 11.457 0.063 1.00 61.10 C ATOM 379 C LEU A 71 -6.843 12.476 0.785 1.00 70.20 C ATOM 380 O LEU A 71 -5.696 12.191 1.128 1.00 4.23 O ATOM 381 CB LEU A 71 -7.941 11.894 -1.386 1.00 10.00 C ATOM 382 CG LEU A 71 -6.715 12.442 -2.117 1.00 40.11 C ATOM 383 CD1 LEU A 71 -6.773 12.089 -3.595 1.00 51.43 C ATOM 384 CD2 LEU A 71 -6.612 13.949 -1.930 1.00 63.30 C ATOM 0 H LEU A 71 -9.746 11.889 0.384 1.00 51.43 H new ATOM 0 HA LEU A 71 -7.207 10.495 0.071 1.00 61.10 H new ATOM 0 HB2 LEU A 71 -8.323 11.041 -1.947 1.00 10.00 H new ATOM 0 HB3 LEU A 71 -8.718 12.658 -1.399 1.00 10.00 H new ATOM 0 HG LEU A 71 -5.825 11.981 -1.689 1.00 40.11 H new ATOM 0 HD11 LEU A 71 -5.892 12.487 -4.099 1.00 51.43 H new ATOM 0 HD12 LEU A 71 -6.798 11.005 -3.710 1.00 51.43 H new ATOM 0 HD13 LEU A 71 -7.671 12.521 -4.037 1.00 51.43 H new ATOM 0 HD21 LEU A 71 -5.734 14.322 -2.457 1.00 63.30 H new ATOM 0 HD22 LEU A 71 -7.506 14.427 -2.331 1.00 63.30 H new ATOM 0 HD23 LEU A 71 -6.523 14.179 -0.868 1.00 63.30 H new ATOM 396 N VAL A 72 -7.393 13.664 1.014 1.00 3.23 N ATOM 397 CA VAL A 72 -6.663 14.725 1.699 1.00 60.23 C ATOM 398 C VAL A 72 -6.159 14.256 3.059 1.00 62.32 C ATOM 399 O VAL A 72 -5.181 14.785 3.587 1.00 24.52 O ATOM 400 CB VAL A 72 -7.541 15.975 1.892 1.00 1.43 C ATOM 401 CG1 VAL A 72 -8.659 15.695 2.885 1.00 24.01 C ATOM 402 CG2 VAL A 72 -6.695 17.154 2.349 1.00 43.45 C ATOM 0 H VAL A 72 -8.341 13.916 0.735 1.00 3.23 H new ATOM 0 HA VAL A 72 -5.812 14.982 1.069 1.00 60.23 H new ATOM 0 HB VAL A 72 -7.994 16.231 0.934 1.00 1.43 H new ATOM 0 HG11 VAL A 72 -9.269 16.590 3.008 1.00 24.01 H new ATOM 0 HG12 VAL A 72 -9.281 14.881 2.513 1.00 24.01 H new ATOM 0 HG13 VAL A 72 -8.230 15.413 3.846 1.00 24.01 H new ATOM 0 HG21 VAL A 72 -7.331 18.029 2.481 1.00 43.45 H new ATOM 0 HG22 VAL A 72 -6.213 16.910 3.296 1.00 43.45 H new ATOM 0 HG23 VAL A 72 -5.934 17.368 1.599 1.00 43.45 H new ATOM 412 N LYS A 73 -6.833 13.258 3.622 1.00 42.54 N ATOM 413 CA LYS A 73 -6.453 12.715 4.920 1.00 34.13 C ATOM 414 C LYS A 73 -5.238 11.802 4.794 1.00 1.00 C ATOM 415 O LYS A 73 -4.484 11.621 5.750 1.00 4.30 O ATOM 416 CB LYS A 73 -7.623 11.942 5.534 1.00 11.43 C ATOM 417 CG LYS A 73 -7.266 11.220 6.822 1.00 61.34 C ATOM 418 CD LYS A 73 -8.504 10.690 7.526 1.00 42.03 C ATOM 419 CE LYS A 73 -8.224 9.370 8.228 1.00 42.12 C ATOM 420 NZ LYS A 73 -9.390 8.912 9.033 1.00 61.34 N ATOM 0 H LYS A 73 -7.645 12.809 3.199 1.00 42.54 H new ATOM 0 HA LYS A 73 -6.193 13.549 5.572 1.00 34.13 H new ATOM 0 HB2 LYS A 73 -8.442 12.634 5.730 1.00 11.43 H new ATOM 0 HB3 LYS A 73 -7.988 11.215 4.809 1.00 11.43 H new ATOM 0 HG2 LYS A 73 -6.590 10.394 6.602 1.00 61.34 H new ATOM 0 HG3 LYS A 73 -6.732 11.900 7.486 1.00 61.34 H new ATOM 0 HD2 LYS A 73 -8.852 11.423 8.253 1.00 42.03 H new ATOM 0 HD3 LYS A 73 -9.306 10.555 6.801 1.00 42.03 H new ATOM 0 HE2 LYS A 73 -7.973 8.611 7.487 1.00 42.12 H new ATOM 0 HE3 LYS A 73 -7.355 9.481 8.877 1.00 42.12 H new ATOM 0 HZ1 LYS A 73 -9.159 8.010 9.496 1.00 61.34 H new ATOM 0 HZ2 LYS A 73 -9.614 9.625 9.757 1.00 61.34 H new ATOM 0 HZ3 LYS A 73 -10.212 8.781 8.410 1.00 61.34 H new ATOM 434 N ASP A 74 -5.054 11.231 3.609 1.00 23.40 N ATOM 435 CA ASP A 74 -3.928 10.338 3.357 1.00 0.42 C ATOM 436 C ASP A 74 -2.721 11.118 2.843 1.00 34.44 C ATOM 437 O ASP A 74 -1.753 10.532 2.360 1.00 21.23 O ATOM 438 CB ASP A 74 -4.321 9.259 2.348 1.00 72.14 C ATOM 439 CG ASP A 74 -5.332 8.280 2.911 1.00 31.32 C ATOM 440 OD1 ASP A 74 -5.503 8.249 4.148 1.00 23.42 O ATOM 441 OD2 ASP A 74 -5.953 7.545 2.115 1.00 32.14 O ATOM 0 H ASP A 74 -5.670 11.370 2.808 1.00 23.40 H new ATOM 0 HA ASP A 74 -3.656 9.861 4.299 1.00 0.42 H new ATOM 0 HB2 ASP A 74 -4.735 9.732 1.457 1.00 72.14 H new ATOM 0 HB3 ASP A 74 -3.429 8.716 2.035 1.00 72.14 H new ATOM 446 N GLN A 75 -2.788 12.441 2.950 1.00 35.34 N ATOM 447 CA GLN A 75 -1.702 13.300 2.495 1.00 61.43 C ATOM 448 C GLN A 75 -1.431 14.415 3.499 1.00 33.44 C ATOM 449 O GLN A 75 -0.373 14.456 4.125 1.00 24.34 O ATOM 450 CB GLN A 75 -2.036 13.899 1.128 1.00 74.14 C ATOM 451 CG GLN A 75 -2.638 12.897 0.155 1.00 10.40 C ATOM 452 CD GLN A 75 -1.650 11.827 -0.266 1.00 34.13 C ATOM 453 OE1 GLN A 75 -0.512 11.797 0.203 1.00 12.31 O ATOM 454 NE2 GLN A 75 -2.082 10.940 -1.155 1.00 23.34 N ATOM 0 H GLN A 75 -3.583 12.941 3.348 1.00 35.34 H new ATOM 0 HA GLN A 75 -0.803 12.690 2.407 1.00 61.43 H new ATOM 0 HB2 GLN A 75 -2.734 14.726 1.263 1.00 74.14 H new ATOM 0 HB3 GLN A 75 -1.128 14.316 0.692 1.00 74.14 H new ATOM 0 HG2 GLN A 75 -3.505 12.424 0.616 1.00 10.40 H new ATOM 0 HG3 GLN A 75 -2.995 13.425 -0.729 1.00 10.40 H new ATOM 0 HE21 GLN A 75 -3.033 11.003 -1.517 1.00 23.34 H new ATOM 0 HE22 GLN A 75 -1.462 10.196 -1.476 1.00 23.34 H new ATOM 463 N ALA A 76 -2.395 15.317 3.648 1.00 13.30 N ATOM 464 CA ALA A 76 -2.261 16.432 4.578 1.00 75.22 C ATOM 465 C ALA A 76 -1.972 15.936 5.991 1.00 54.33 C ATOM 466 O ALA A 76 -1.385 16.652 6.801 1.00 33.43 O ATOM 467 CB ALA A 76 -3.521 17.285 4.563 1.00 1.52 C ATOM 0 H ALA A 76 -3.277 15.298 3.137 1.00 13.30 H new ATOM 0 HA ALA A 76 -1.418 17.043 4.256 1.00 75.22 H new ATOM 0 HB1 ALA A 76 -3.408 18.114 5.262 1.00 1.52 H new ATOM 0 HB2 ALA A 76 -3.683 17.677 3.559 1.00 1.52 H new ATOM 0 HB3 ALA A 76 -4.376 16.676 4.858 1.00 1.52 H new ATOM 473 N ASN A 77 -2.389 14.708 6.279 1.00 75.41 N ATOM 474 CA ASN A 77 -2.176 14.117 7.595 1.00 11.12 C ATOM 475 C ASN A 77 -1.304 12.869 7.497 1.00 52.04 C ATOM 476 O ASN A 77 -1.167 12.117 8.461 1.00 13.43 O ATOM 477 CB ASN A 77 -3.517 13.766 8.243 1.00 1.32 C ATOM 478 CG ASN A 77 -4.542 14.873 8.087 1.00 42.12 C ATOM 479 OD1 ASN A 77 -5.685 14.626 7.701 1.00 5.10 O ATOM 480 ND2 ASN A 77 -4.136 16.102 8.386 1.00 31.42 N ATOM 0 H ASN A 77 -2.877 14.102 5.619 1.00 75.41 H new ATOM 0 HA ASN A 77 -1.661 14.850 8.215 1.00 11.12 H new ATOM 0 HB2 ASN A 77 -3.904 12.850 7.797 1.00 1.32 H new ATOM 0 HB3 ASN A 77 -3.363 13.564 9.303 1.00 1.32 H new ATOM 0 HD21 ASN A 77 -4.781 16.887 8.299 1.00 31.42 H new ATOM 0 HD22 ASN A 77 -3.179 16.260 8.702 1.00 31.42 H new ATOM 487 N ALA A 78 -0.716 12.656 6.324 1.00 73.30 N ATOM 488 CA ALA A 78 0.144 11.501 6.100 1.00 64.22 C ATOM 489 C ALA A 78 1.595 11.928 5.901 1.00 72.51 C ATOM 490 O ALA A 78 2.515 11.126 6.056 1.00 32.33 O ATOM 491 CB ALA A 78 -0.343 10.705 4.898 1.00 31.44 C ATOM 0 H ALA A 78 -0.820 13.268 5.515 1.00 73.30 H new ATOM 0 HA ALA A 78 0.097 10.867 6.985 1.00 64.22 H new ATOM 0 HB1 ALA A 78 0.309 9.845 4.743 1.00 31.44 H new ATOM 0 HB2 ALA A 78 -1.361 10.360 5.078 1.00 31.44 H new ATOM 0 HB3 ALA A 78 -0.326 11.338 4.011 1.00 31.44 H new ATOM 497 N GLY A 79 1.792 13.196 5.555 1.00 13.32 N ATOM 498 CA GLY A 79 3.133 13.707 5.340 1.00 70.22 C ATOM 499 C GLY A 79 3.329 14.248 3.937 1.00 22.53 C ATOM 500 O GLY A 79 4.461 14.442 3.494 1.00 55.13 O ATOM 0 H GLY A 79 1.047 13.879 5.420 1.00 13.32 H new ATOM 0 HA2 GLY A 79 3.338 14.497 6.063 1.00 70.22 H new ATOM 0 HA3 GLY A 79 3.855 12.912 5.524 1.00 70.22 H new ATOM 504 N GLN A 80 2.225 14.489 3.238 1.00 61.21 N ATOM 505 CA GLN A 80 2.282 15.008 1.877 1.00 70.15 C ATOM 506 C GLN A 80 3.459 14.409 1.114 1.00 21.42 C ATOM 507 O GLN A 80 4.507 15.039 0.977 1.00 11.33 O ATOM 508 CB GLN A 80 2.394 16.533 1.894 1.00 11.40 C ATOM 509 CG GLN A 80 3.354 17.061 2.948 1.00 62.12 C ATOM 510 CD GLN A 80 3.395 18.576 2.995 1.00 73.45 C ATOM 511 OE1 GLN A 80 4.467 19.178 3.045 1.00 4.21 O ATOM 512 NE2 GLN A 80 2.223 19.200 2.978 1.00 40.23 N ATOM 0 H GLN A 80 1.281 14.333 3.591 1.00 61.21 H new ATOM 0 HA GLN A 80 1.361 14.724 1.369 1.00 70.15 H new ATOM 0 HB2 GLN A 80 2.721 16.876 0.912 1.00 11.40 H new ATOM 0 HB3 GLN A 80 1.406 16.960 2.068 1.00 11.40 H new ATOM 0 HG2 GLN A 80 3.060 16.679 3.926 1.00 62.12 H new ATOM 0 HG3 GLN A 80 4.355 16.681 2.745 1.00 62.12 H new ATOM 0 HE21 GLN A 80 1.358 18.660 2.936 1.00 40.23 H new ATOM 0 HE22 GLN A 80 2.187 20.219 3.007 1.00 40.23 H new ATOM 521 N GLN A 81 3.278 13.188 0.621 1.00 64.22 N ATOM 522 CA GLN A 81 4.327 12.504 -0.127 1.00 32.42 C ATOM 523 C GLN A 81 4.214 12.800 -1.619 1.00 14.05 C ATOM 524 O GLN A 81 5.136 12.527 -2.386 1.00 74.12 O ATOM 525 CB GLN A 81 4.251 10.995 0.113 1.00 62.44 C ATOM 526 CG GLN A 81 4.254 10.611 1.584 1.00 53.15 C ATOM 527 CD GLN A 81 4.998 9.317 1.848 1.00 3.30 C ATOM 528 OE1 GLN A 81 4.445 8.374 2.414 1.00 4.04 O ATOM 529 NE2 GLN A 81 6.260 9.266 1.438 1.00 23.22 N ATOM 0 H GLN A 81 2.416 12.653 0.726 1.00 64.22 H new ATOM 0 HA GLN A 81 5.290 12.873 0.225 1.00 32.42 H new ATOM 0 HB2 GLN A 81 3.345 10.607 -0.353 1.00 62.44 H new ATOM 0 HB3 GLN A 81 5.095 10.514 -0.381 1.00 62.44 H new ATOM 0 HG2 GLN A 81 4.711 11.413 2.164 1.00 53.15 H new ATOM 0 HG3 GLN A 81 3.226 10.512 1.932 1.00 53.15 H new ATOM 0 HE21 GLN A 81 6.678 10.072 0.973 1.00 23.22 H new ATOM 0 HE22 GLN A 81 6.811 8.421 1.588 1.00 23.22 H new ATOM 538 N GLU A 82 3.077 13.360 -2.021 1.00 61.12 N ATOM 539 CA GLU A 82 2.844 13.692 -3.422 1.00 21.12 C ATOM 540 C GLU A 82 2.777 15.204 -3.619 1.00 21.42 C ATOM 541 O GLU A 82 3.730 15.822 -4.095 1.00 75.30 O ATOM 542 CB GLU A 82 1.548 13.045 -3.914 1.00 31.54 C ATOM 543 CG GLU A 82 1.707 11.585 -4.306 1.00 41.44 C ATOM 544 CD GLU A 82 2.245 10.732 -3.174 1.00 64.15 C ATOM 545 OE1 GLU A 82 1.454 10.368 -2.279 1.00 65.21 O ATOM 546 OE2 GLU A 82 3.457 10.429 -3.184 1.00 34.54 O ATOM 0 H GLU A 82 2.304 13.593 -1.397 1.00 61.12 H new ATOM 0 HA GLU A 82 3.679 13.303 -4.004 1.00 21.12 H new ATOM 0 HB2 GLU A 82 0.793 13.122 -3.131 1.00 31.54 H new ATOM 0 HB3 GLU A 82 1.176 13.604 -4.772 1.00 31.54 H new ATOM 0 HG2 GLU A 82 0.742 11.191 -4.625 1.00 41.44 H new ATOM 0 HG3 GLU A 82 2.379 11.513 -5.161 1.00 41.44 H new ATOM 553 N PHE A 83 1.645 15.793 -3.249 1.00 73.25 N ATOM 554 CA PHE A 83 1.452 17.232 -3.387 1.00 34.35 C ATOM 555 C PHE A 83 1.614 17.933 -2.041 1.00 35.10 C ATOM 556 O PHE A 83 1.542 17.302 -0.986 1.00 74.01 O ATOM 557 CB PHE A 83 0.067 17.529 -3.966 1.00 31.01 C ATOM 558 CG PHE A 83 -1.027 17.524 -2.937 1.00 11.22 C ATOM 559 CD1 PHE A 83 -1.509 16.330 -2.424 1.00 51.45 C ATOM 560 CD2 PHE A 83 -1.573 18.713 -2.481 1.00 50.32 C ATOM 561 CE1 PHE A 83 -2.516 16.323 -1.478 1.00 53.31 C ATOM 562 CE2 PHE A 83 -2.580 18.713 -1.535 1.00 32.55 C ATOM 563 CZ PHE A 83 -3.052 17.516 -1.032 1.00 24.24 C ATOM 0 H PHE A 83 0.848 15.297 -2.851 1.00 73.25 H new ATOM 0 HA PHE A 83 2.212 17.612 -4.069 1.00 34.35 H new ATOM 0 HB2 PHE A 83 0.088 18.502 -4.457 1.00 31.01 H new ATOM 0 HB3 PHE A 83 -0.163 16.790 -4.733 1.00 31.01 H new ATOM 0 HD1 PHE A 83 -1.093 15.395 -2.768 1.00 51.45 H new ATOM 0 HD2 PHE A 83 -1.207 19.652 -2.870 1.00 50.32 H new ATOM 0 HE1 PHE A 83 -2.884 15.386 -1.087 1.00 53.31 H new ATOM 0 HE2 PHE A 83 -2.997 19.647 -1.189 1.00 32.55 H new ATOM 0 HZ PHE A 83 -3.838 17.513 -0.292 1.00 24.24 H new ATOM 573 N LYS A 84 1.833 19.242 -2.086 1.00 3.52 N ATOM 574 CA LYS A 84 2.005 20.032 -0.872 1.00 22.10 C ATOM 575 C LYS A 84 1.430 21.434 -1.049 1.00 21.44 C ATOM 576 O LYS A 84 1.774 22.355 -0.306 1.00 73.25 O ATOM 577 CB LYS A 84 3.488 20.120 -0.502 1.00 55.20 C ATOM 578 CG LYS A 84 4.391 20.440 -1.681 1.00 15.24 C ATOM 579 CD LYS A 84 5.321 21.601 -1.371 1.00 53.33 C ATOM 580 CE LYS A 84 6.606 21.125 -0.713 1.00 4.24 C ATOM 581 NZ LYS A 84 7.392 20.234 -1.610 1.00 63.01 N ATOM 0 H LYS A 84 1.896 19.779 -2.951 1.00 3.52 H new ATOM 0 HA LYS A 84 1.464 19.536 -0.066 1.00 22.10 H new ATOM 0 HB2 LYS A 84 3.618 20.886 0.263 1.00 55.20 H new ATOM 0 HB3 LYS A 84 3.801 19.173 -0.062 1.00 55.20 H new ATOM 0 HG2 LYS A 84 4.980 19.560 -1.939 1.00 15.24 H new ATOM 0 HG3 LYS A 84 3.782 20.683 -2.552 1.00 15.24 H new ATOM 0 HD2 LYS A 84 5.558 22.134 -2.292 1.00 53.33 H new ATOM 0 HD3 LYS A 84 4.815 22.309 -0.714 1.00 53.33 H new ATOM 0 HE2 LYS A 84 7.213 21.987 -0.435 1.00 4.24 H new ATOM 0 HE3 LYS A 84 6.367 20.593 0.208 1.00 4.24 H new ATOM 0 HZ1 LYS A 84 8.400 20.295 -1.364 1.00 63.01 H new ATOM 0 HZ2 LYS A 84 7.067 19.253 -1.496 1.00 63.01 H new ATOM 0 HZ3 LYS A 84 7.258 20.531 -2.598 1.00 63.01 H new ATOM 595 N LEU A 85 0.553 21.588 -2.034 1.00 13.21 N ATOM 596 CA LEU A 85 -0.072 22.878 -2.307 1.00 2.11 C ATOM 597 C LEU A 85 -1.081 23.235 -1.220 1.00 40.34 C ATOM 598 O LEU A 85 -1.657 22.367 -0.564 1.00 40.32 O ATOM 599 CB LEU A 85 -0.762 22.854 -3.672 1.00 2.11 C ATOM 600 CG LEU A 85 0.100 23.264 -4.867 1.00 32.11 C ATOM 601 CD1 LEU A 85 -0.194 22.376 -6.066 1.00 50.22 C ATOM 602 CD2 LEU A 85 -0.132 24.727 -5.215 1.00 1.25 C ATOM 0 H LEU A 85 0.258 20.836 -2.657 1.00 13.21 H new ATOM 0 HA LEU A 85 0.709 23.638 -2.315 1.00 2.11 H new ATOM 0 HB2 LEU A 85 -1.138 21.846 -3.849 1.00 2.11 H new ATOM 0 HB3 LEU A 85 -1.628 23.514 -3.631 1.00 2.11 H new ATOM 0 HG LEU A 85 1.148 23.138 -4.595 1.00 32.11 H new ATOM 0 HD11 LEU A 85 0.428 22.682 -6.907 1.00 50.22 H new ATOM 0 HD12 LEU A 85 0.024 21.338 -5.812 1.00 50.22 H new ATOM 0 HD13 LEU A 85 -1.245 22.470 -6.339 1.00 50.22 H new ATOM 0 HD21 LEU A 85 0.489 25.001 -6.067 1.00 1.25 H new ATOM 0 HD22 LEU A 85 -1.181 24.879 -5.467 1.00 1.25 H new ATOM 0 HD23 LEU A 85 0.130 25.350 -4.360 1.00 1.25 H new ATOM 614 N PRO A 86 -1.303 24.544 -1.026 1.00 32.31 N ATOM 615 CA PRO A 86 -2.246 25.046 -0.022 1.00 24.24 C ATOM 616 C PRO A 86 -3.696 24.754 -0.391 1.00 11.32 C ATOM 617 O PRO A 86 -4.027 24.584 -1.564 1.00 41.35 O ATOM 618 CB PRO A 86 -1.988 26.555 -0.016 1.00 61.35 C ATOM 619 CG PRO A 86 -1.439 26.850 -1.370 1.00 34.12 C ATOM 620 CD PRO A 86 -0.652 25.634 -1.772 1.00 21.42 C ATOM 0 HA PRO A 86 -2.099 24.571 0.948 1.00 24.24 H new ATOM 0 HB2 PRO A 86 -2.906 27.113 0.169 1.00 61.35 H new ATOM 0 HB3 PRO A 86 -1.282 26.833 0.767 1.00 61.35 H new ATOM 0 HG2 PRO A 86 -2.241 27.049 -2.081 1.00 34.12 H new ATOM 0 HG3 PRO A 86 -0.805 27.736 -1.349 1.00 34.12 H new ATOM 0 HD2 PRO A 86 -0.694 25.466 -2.848 1.00 21.42 H new ATOM 0 HD3 PRO A 86 0.401 25.730 -1.506 1.00 21.42 H new ATOM 628 N LYS A 87 -4.559 24.698 0.618 1.00 3.22 N ATOM 629 CA LYS A 87 -5.975 24.429 0.400 1.00 11.04 C ATOM 630 C LYS A 87 -6.751 25.727 0.198 1.00 63.22 C ATOM 631 O LYS A 87 -7.719 25.770 -0.561 1.00 51.11 O ATOM 632 CB LYS A 87 -6.556 23.655 1.586 1.00 74.13 C ATOM 633 CG LYS A 87 -6.600 24.458 2.874 1.00 12.11 C ATOM 634 CD LYS A 87 -7.119 23.624 4.034 1.00 54.44 C ATOM 635 CE LYS A 87 -7.619 24.502 5.171 1.00 30.21 C ATOM 636 NZ LYS A 87 -6.498 25.031 5.997 1.00 54.34 N ATOM 0 H LYS A 87 -4.302 24.836 1.595 1.00 3.22 H new ATOM 0 HA LYS A 87 -6.070 23.825 -0.503 1.00 11.04 H new ATOM 0 HB2 LYS A 87 -7.566 23.329 1.337 1.00 74.13 H new ATOM 0 HB3 LYS A 87 -5.962 22.756 1.748 1.00 74.13 H new ATOM 0 HG2 LYS A 87 -5.601 24.827 3.108 1.00 12.11 H new ATOM 0 HG3 LYS A 87 -7.238 25.331 2.738 1.00 12.11 H new ATOM 0 HD2 LYS A 87 -7.927 22.980 3.688 1.00 54.44 H new ATOM 0 HD3 LYS A 87 -6.325 22.972 4.398 1.00 54.44 H new ATOM 0 HE2 LYS A 87 -8.193 25.334 4.762 1.00 30.21 H new ATOM 0 HE3 LYS A 87 -8.296 23.927 5.803 1.00 30.21 H new ATOM 0 HZ1 LYS A 87 -6.880 25.624 6.761 1.00 54.34 H new ATOM 0 HZ2 LYS A 87 -5.965 24.238 6.408 1.00 54.34 H new ATOM 0 HZ3 LYS A 87 -5.865 25.601 5.400 1.00 54.34 H new ATOM 650 N ASP A 88 -6.318 26.782 0.879 1.00 30.34 N ATOM 651 CA ASP A 88 -6.970 28.081 0.772 1.00 54.50 C ATOM 652 C ASP A 88 -7.050 28.531 -0.684 1.00 4.14 C ATOM 653 O ASP A 88 -8.005 29.194 -1.088 1.00 71.35 O ATOM 654 CB ASP A 88 -6.218 29.124 1.600 1.00 23.24 C ATOM 655 CG ASP A 88 -7.152 30.085 2.308 1.00 1.33 C ATOM 656 OD1 ASP A 88 -7.549 31.093 1.687 1.00 40.34 O ATOM 657 OD2 ASP A 88 -7.487 29.830 3.484 1.00 63.53 O ATOM 0 H ASP A 88 -5.518 26.763 1.511 1.00 30.34 H new ATOM 0 HA ASP A 88 -7.984 27.983 1.160 1.00 54.50 H new ATOM 0 HB2 ASP A 88 -5.595 28.618 2.338 1.00 23.24 H new ATOM 0 HB3 ASP A 88 -5.548 29.686 0.949 1.00 23.24 H new ATOM 662 N PHE A 89 -6.039 28.167 -1.466 1.00 2.22 N ATOM 663 CA PHE A 89 -5.993 28.535 -2.876 1.00 62.22 C ATOM 664 C PHE A 89 -7.267 28.098 -3.594 1.00 5.11 C ATOM 665 O PHE A 89 -7.661 28.689 -4.600 1.00 4.11 O ATOM 666 CB PHE A 89 -4.772 27.904 -3.550 1.00 34.01 C ATOM 667 CG PHE A 89 -4.878 27.845 -5.047 1.00 42.11 C ATOM 668 CD1 PHE A 89 -5.003 29.006 -5.792 1.00 52.42 C ATOM 669 CD2 PHE A 89 -4.852 26.628 -5.709 1.00 51.22 C ATOM 670 CE1 PHE A 89 -5.100 28.956 -7.170 1.00 70.11 C ATOM 671 CE2 PHE A 89 -4.948 26.571 -7.087 1.00 11.42 C ATOM 672 CZ PHE A 89 -5.073 27.737 -7.818 1.00 75.50 C ATOM 0 H PHE A 89 -5.241 27.618 -1.147 1.00 2.22 H new ATOM 0 HA PHE A 89 -5.915 29.620 -2.940 1.00 62.22 H new ATOM 0 HB2 PHE A 89 -3.883 28.473 -3.279 1.00 34.01 H new ATOM 0 HB3 PHE A 89 -4.635 26.894 -3.163 1.00 34.01 H new ATOM 0 HD1 PHE A 89 -5.025 29.962 -5.290 1.00 52.42 H new ATOM 0 HD2 PHE A 89 -4.756 25.714 -5.142 1.00 51.22 H new ATOM 0 HE1 PHE A 89 -5.197 29.869 -7.739 1.00 70.11 H new ATOM 0 HE2 PHE A 89 -4.925 25.616 -7.592 1.00 11.42 H new ATOM 0 HZ PHE A 89 -5.149 27.695 -8.894 1.00 75.50 H new ATOM 682 N THR A 90 -7.907 27.058 -3.070 1.00 31.43 N ATOM 683 CA THR A 90 -9.135 26.539 -3.660 1.00 2.52 C ATOM 684 C THR A 90 -10.363 27.076 -2.934 1.00 0.22 C ATOM 685 O THR A 90 -11.246 26.315 -2.542 1.00 14.11 O ATOM 686 CB THR A 90 -9.166 25.000 -3.629 1.00 75.23 C ATOM 687 OG1 THR A 90 -9.372 24.540 -2.289 1.00 13.53 O ATOM 688 CG2 THR A 90 -7.870 24.421 -4.176 1.00 32.23 C ATOM 0 H THR A 90 -7.595 26.558 -2.237 1.00 31.43 H new ATOM 0 HA THR A 90 -9.154 26.874 -4.697 1.00 2.52 H new ATOM 0 HB THR A 90 -9.990 24.663 -4.258 1.00 75.23 H new ATOM 0 HG1 THR A 90 -8.639 24.854 -1.719 1.00 13.53 H new ATOM 0 HG21 THR A 90 -7.916 23.332 -4.144 1.00 32.23 H new ATOM 0 HG22 THR A 90 -7.732 24.748 -5.207 1.00 32.23 H new ATOM 0 HG23 THR A 90 -7.033 24.767 -3.570 1.00 32.23 H new ATOM 696 N GLY A 91 -10.413 28.393 -2.758 1.00 44.41 N ATOM 697 CA GLY A 91 -11.538 29.009 -2.080 1.00 2.44 C ATOM 698 C GLY A 91 -12.810 28.958 -2.902 1.00 61.52 C ATOM 699 O GLY A 91 -13.909 29.105 -2.368 1.00 11.43 O ATOM 0 H GLY A 91 -9.694 29.044 -3.073 1.00 44.41 H new ATOM 0 HA2 GLY A 91 -11.704 28.505 -1.128 1.00 2.44 H new ATOM 0 HA3 GLY A 91 -11.297 30.048 -1.853 1.00 2.44 H new ATOM 703 N ARG A 92 -12.661 28.749 -4.206 1.00 74.42 N ATOM 704 CA ARG A 92 -13.808 28.681 -5.104 1.00 63.25 C ATOM 705 C ARG A 92 -13.376 28.257 -6.505 1.00 73.53 C ATOM 706 O ARG A 92 -12.340 28.694 -7.006 1.00 15.31 O ATOM 707 CB ARG A 92 -14.516 30.036 -5.166 1.00 24.54 C ATOM 708 CG ARG A 92 -13.645 31.153 -5.716 1.00 52.25 C ATOM 709 CD ARG A 92 -13.898 31.377 -7.199 1.00 64.43 C ATOM 710 NE ARG A 92 -12.708 31.869 -7.889 1.00 30.30 N ATOM 711 CZ ARG A 92 -12.316 33.138 -7.864 1.00 75.23 C ATOM 712 NH1 ARG A 92 -13.016 34.038 -7.188 1.00 33.15 N ATOM 713 NH2 ARG A 92 -11.222 33.509 -8.517 1.00 74.41 N ATOM 0 H ARG A 92 -11.758 28.624 -4.664 1.00 74.42 H new ATOM 0 HA ARG A 92 -14.500 27.935 -4.713 1.00 63.25 H new ATOM 0 HB2 ARG A 92 -15.407 29.943 -5.786 1.00 24.54 H new ATOM 0 HB3 ARG A 92 -14.851 30.307 -4.165 1.00 24.54 H new ATOM 0 HG2 ARG A 92 -13.844 32.074 -5.168 1.00 52.25 H new ATOM 0 HG3 ARG A 92 -12.595 30.909 -5.558 1.00 52.25 H new ATOM 0 HD2 ARG A 92 -14.222 30.442 -7.657 1.00 64.43 H new ATOM 0 HD3 ARG A 92 -14.711 32.092 -7.324 1.00 64.43 H new ATOM 0 HE ARG A 92 -12.147 31.202 -8.419 1.00 30.30 H new ATOM 0 HH11 ARG A 92 -13.858 33.757 -6.685 1.00 33.15 H new ATOM 0 HH12 ARG A 92 -12.713 35.012 -7.170 1.00 33.15 H new ATOM 0 HH21 ARG A 92 -10.681 32.819 -9.039 1.00 74.41 H new ATOM 0 HH22 ARG A 92 -10.922 34.484 -8.497 1.00 74.41 H new ATOM 727 N SER A 93 -14.178 27.401 -7.132 1.00 43.22 N ATOM 728 CA SER A 93 -13.877 26.914 -8.473 1.00 41.33 C ATOM 729 C SER A 93 -15.157 26.721 -9.281 1.00 3.00 C ATOM 730 O SER A 93 -15.474 27.518 -10.164 1.00 70.34 O ATOM 731 CB SER A 93 -13.104 25.596 -8.399 1.00 5.33 C ATOM 732 OG SER A 93 -12.953 25.020 -9.684 1.00 61.05 O ATOM 0 H SER A 93 -15.041 27.031 -6.733 1.00 43.22 H new ATOM 0 HA SER A 93 -13.261 27.661 -8.974 1.00 41.33 H new ATOM 0 HB2 SER A 93 -12.123 25.771 -7.958 1.00 5.33 H new ATOM 0 HB3 SER A 93 -13.628 24.900 -7.744 1.00 5.33 H new ATOM 0 HG SER A 93 -12.454 24.180 -9.609 1.00 61.05 H new ATOM 738 N LYS A 94 -15.889 25.656 -8.971 1.00 40.44 N ATOM 739 CA LYS A 94 -17.136 25.356 -9.666 1.00 5.43 C ATOM 740 C LYS A 94 -18.276 25.152 -8.673 1.00 43.42 C ATOM 741 O LYS A 94 -19.409 25.564 -8.921 1.00 13.40 O ATOM 742 CB LYS A 94 -16.972 24.107 -10.534 1.00 44.12 C ATOM 743 CG LYS A 94 -16.496 22.888 -9.763 1.00 12.12 C ATOM 744 CD LYS A 94 -15.547 22.039 -10.592 1.00 1.14 C ATOM 745 CE LYS A 94 -16.241 21.459 -11.814 1.00 41.14 C ATOM 746 NZ LYS A 94 -15.335 20.576 -12.600 1.00 21.13 N ATOM 0 H LYS A 94 -15.640 24.986 -8.243 1.00 40.44 H new ATOM 0 HA LYS A 94 -17.381 26.205 -10.304 1.00 5.43 H new ATOM 0 HB2 LYS A 94 -17.926 23.877 -11.008 1.00 44.12 H new ATOM 0 HB3 LYS A 94 -16.262 24.321 -11.333 1.00 44.12 H new ATOM 0 HG2 LYS A 94 -15.996 23.207 -8.849 1.00 12.12 H new ATOM 0 HG3 LYS A 94 -17.355 22.288 -9.463 1.00 12.12 H new ATOM 0 HD2 LYS A 94 -14.697 22.644 -10.908 1.00 1.14 H new ATOM 0 HD3 LYS A 94 -15.151 21.230 -9.979 1.00 1.14 H new ATOM 0 HE2 LYS A 94 -17.117 20.892 -11.499 1.00 41.14 H new ATOM 0 HE3 LYS A 94 -16.597 22.270 -12.448 1.00 41.14 H new ATOM 0 HZ1 LYS A 94 -15.846 20.201 -13.425 1.00 21.13 H new ATOM 0 HZ2 LYS A 94 -14.511 21.123 -12.922 1.00 21.13 H new ATOM 0 HZ3 LYS A 94 -15.015 19.787 -12.003 1.00 21.13 H new ATOM 760 N CYS A 95 -17.968 24.515 -7.548 1.00 41.53 N ATOM 761 CA CYS A 95 -18.966 24.258 -6.517 1.00 60.44 C ATOM 762 C CYS A 95 -18.823 25.245 -5.363 1.00 11.12 C ATOM 763 O CYS A 95 -19.729 26.034 -5.091 1.00 62.43 O ATOM 764 CB CYS A 95 -18.834 22.825 -5.997 1.00 25.01 C ATOM 765 SG CYS A 95 -19.374 21.551 -7.181 1.00 35.30 S ATOM 0 H CYS A 95 -17.035 24.167 -7.327 1.00 41.53 H new ATOM 0 HA CYS A 95 -19.953 24.387 -6.961 1.00 60.44 H new ATOM 0 HB2 CYS A 95 -17.793 22.641 -5.731 1.00 25.01 H new ATOM 0 HB3 CYS A 95 -19.419 22.727 -5.082 1.00 25.01 H new