USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=8 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= -0.212 K(o=-0.21,f=-2!) USER MOD Single : A 52 GLN : amide:sc= -0.0238 X(o=-0.024,f=-0.35) USER MOD Single : A 55 GLN : amide:sc= -3.58! C(o=-3.6!,f=-6.4!) USER MOD Single : A 70 LYS NZ :NH3+ 155:sc= -0.057 (180deg=-0.427) USER MOD Single : A 73 LYS NZ :NH3+ -153:sc= -0.111 (180deg=-0.569) USER MOD Single : A 75 GLN : amide:sc= -0.343 K(o=-0.34,f=-3.1!) USER MOD Single : A 77 ASN :FLIP amide:sc= -0.153 F(o=-0.73,f=-0.15) USER MOD Single : A 80 GLN : amide:sc= -1.8 X(o=-1.8,f=-1.8!) USER MOD Single : A 81 GLN : amide:sc= -0.114 K(o=-0.11,f=-1) USER MOD Single : A 84 LYS NZ :NH3+ -146:sc= -0.0822 (180deg=-0.695) USER MOD Single : A 87 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000697) USER MOD Single : A 90 THR OG1 : rot -8:sc= -0.225! USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD Single : A 94 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0809) USER MOD ----------------------------------------------------------------- ATOM 19 N ASN A 48 1.653 3.988 -3.612 1.00 50.00 N ATOM 20 CA ASN A 48 1.165 5.305 -3.219 1.00 73.04 C ATOM 21 C ASN A 48 0.508 6.016 -4.399 1.00 72.50 C ATOM 22 O ASN A 48 0.729 5.676 -5.562 1.00 32.24 O ATOM 23 CB ASN A 48 2.313 6.155 -2.672 1.00 51.55 C ATOM 24 CG ASN A 48 2.465 6.024 -1.169 1.00 54.13 C ATOM 25 OD1 ASN A 48 1.503 5.726 -0.461 1.00 31.31 O ATOM 26 ND2 ASN A 48 3.677 6.247 -0.675 1.00 51.34 N ATOM 0 HA ASN A 48 0.418 5.170 -2.437 1.00 73.04 H new ATOM 0 HB2 ASN A 48 3.244 5.858 -3.156 1.00 51.55 H new ATOM 0 HB3 ASN A 48 2.141 7.201 -2.927 1.00 51.55 H new ATOM 0 HD21 ASN A 48 3.840 6.174 0.329 1.00 51.34 H new ATOM 0 HD22 ASN A 48 4.445 6.492 -1.300 1.00 51.34 H new ATOM 33 N PRO A 49 -0.319 7.027 -4.095 1.00 32.33 N ATOM 34 CA PRO A 49 -1.024 7.807 -5.116 1.00 13.33 C ATOM 35 C PRO A 49 -0.081 8.692 -5.923 1.00 3.41 C ATOM 36 O PRO A 49 1.140 8.573 -5.817 1.00 40.31 O ATOM 37 CB PRO A 49 -1.994 8.665 -4.299 1.00 75.23 C ATOM 38 CG PRO A 49 -1.360 8.781 -2.957 1.00 4.04 C ATOM 39 CD PRO A 49 -0.629 7.486 -2.730 1.00 52.35 C ATOM 0 HA PRO A 49 -1.513 7.168 -5.851 1.00 13.33 H new ATOM 0 HB2 PRO A 49 -2.137 9.645 -4.755 1.00 75.23 H new ATOM 0 HB3 PRO A 49 -2.977 8.198 -4.233 1.00 75.23 H new ATOM 0 HG2 PRO A 49 -0.674 9.627 -2.921 1.00 4.04 H new ATOM 0 HG3 PRO A 49 -2.110 8.946 -2.184 1.00 4.04 H new ATOM 0 HD2 PRO A 49 0.276 7.633 -2.140 1.00 52.35 H new ATOM 0 HD3 PRO A 49 -1.246 6.765 -2.194 1.00 52.35 H new ATOM 47 N ASP A 50 -0.654 9.580 -6.728 1.00 62.23 N ATOM 48 CA ASP A 50 0.137 10.487 -7.553 1.00 33.43 C ATOM 49 C ASP A 50 -0.337 11.927 -7.384 1.00 22.14 C ATOM 50 O ASP A 50 -1.449 12.191 -6.927 1.00 12.01 O ATOM 51 CB ASP A 50 0.051 10.078 -9.024 1.00 61.01 C ATOM 52 CG ASP A 50 1.162 9.128 -9.427 1.00 2.33 C ATOM 53 OD1 ASP A 50 1.271 8.048 -8.811 1.00 33.33 O ATOM 54 OD2 ASP A 50 1.924 9.466 -10.357 1.00 52.13 O ATOM 0 H ASP A 50 -1.663 9.691 -6.827 1.00 62.23 H new ATOM 0 HA ASP A 50 1.175 10.424 -7.227 1.00 33.43 H new ATOM 0 HB2 ASP A 50 -0.913 9.605 -9.211 1.00 61.01 H new ATOM 0 HB3 ASP A 50 0.095 10.970 -9.649 1.00 61.01 H new ATOM 59 N PRO A 51 0.527 12.882 -7.759 1.00 51.00 N ATOM 60 CA PRO A 51 0.219 14.312 -7.658 1.00 23.33 C ATOM 61 C PRO A 51 -0.848 14.747 -8.656 1.00 42.22 C ATOM 62 O PRO A 51 -1.313 15.886 -8.623 1.00 42.11 O ATOM 63 CB PRO A 51 1.556 14.986 -7.976 1.00 63.41 C ATOM 64 CG PRO A 51 2.291 13.994 -8.811 1.00 11.30 C ATOM 65 CD PRO A 51 1.870 12.640 -8.312 1.00 21.32 C ATOM 0 HA PRO A 51 -0.184 14.574 -6.680 1.00 23.33 H new ATOM 0 HB2 PRO A 51 1.409 15.923 -8.512 1.00 63.41 H new ATOM 0 HB3 PRO A 51 2.107 15.223 -7.066 1.00 63.41 H new ATOM 0 HG2 PRO A 51 2.046 14.114 -9.866 1.00 11.30 H new ATOM 0 HG3 PRO A 51 3.369 14.127 -8.717 1.00 11.30 H new ATOM 0 HD2 PRO A 51 1.847 11.905 -9.116 1.00 21.32 H new ATOM 0 HD3 PRO A 51 2.555 12.261 -7.553 1.00 21.32 H new ATOM 73 N GLN A 52 -1.231 13.833 -9.542 1.00 0.40 N ATOM 74 CA GLN A 52 -2.244 14.125 -10.550 1.00 24.31 C ATOM 75 C GLN A 52 -3.627 13.698 -10.070 1.00 52.55 C ATOM 76 O GLN A 52 -4.635 14.296 -10.446 1.00 73.33 O ATOM 77 CB GLN A 52 -1.905 13.417 -11.863 1.00 32.52 C ATOM 78 CG GLN A 52 -2.008 11.902 -11.781 1.00 50.02 C ATOM 79 CD GLN A 52 -1.260 11.205 -12.900 1.00 44.13 C ATOM 80 OE1 GLN A 52 -0.109 11.533 -13.191 1.00 61.33 O ATOM 81 NE2 GLN A 52 -1.911 10.237 -13.535 1.00 45.42 N ATOM 0 H GLN A 52 -0.856 12.885 -9.582 1.00 0.40 H new ATOM 0 HA GLN A 52 -2.254 15.202 -10.718 1.00 24.31 H new ATOM 0 HB2 GLN A 52 -2.575 13.777 -12.644 1.00 32.52 H new ATOM 0 HB3 GLN A 52 -0.893 13.689 -12.162 1.00 32.52 H new ATOM 0 HG2 GLN A 52 -1.614 11.566 -10.822 1.00 50.02 H new ATOM 0 HG3 GLN A 52 -3.058 11.611 -11.814 1.00 50.02 H new ATOM 0 HE21 GLN A 52 -2.864 9.998 -13.261 1.00 45.42 H new ATOM 0 HE22 GLN A 52 -1.458 9.732 -14.297 1.00 45.42 H new ATOM 90 N GLU A 53 -3.667 12.662 -9.239 1.00 22.00 N ATOM 91 CA GLU A 53 -4.928 12.156 -8.710 1.00 22.22 C ATOM 92 C GLU A 53 -5.282 12.845 -7.395 1.00 42.01 C ATOM 93 O GLU A 53 -6.437 13.198 -7.158 1.00 10.42 O ATOM 94 CB GLU A 53 -4.847 10.642 -8.499 1.00 54.44 C ATOM 95 CG GLU A 53 -6.180 9.932 -8.671 1.00 44.33 C ATOM 96 CD GLU A 53 -6.816 10.205 -10.020 1.00 53.22 C ATOM 97 OE1 GLU A 53 -6.069 10.435 -10.994 1.00 13.31 O ATOM 98 OE2 GLU A 53 -8.063 10.188 -10.102 1.00 5.24 O ATOM 0 H GLU A 53 -2.841 12.157 -8.918 1.00 22.00 H new ATOM 0 HA GLU A 53 -5.711 12.374 -9.437 1.00 22.22 H new ATOM 0 HB2 GLU A 53 -4.128 10.223 -9.203 1.00 54.44 H new ATOM 0 HB3 GLU A 53 -4.465 10.443 -7.498 1.00 54.44 H new ATOM 0 HG2 GLU A 53 -6.033 8.858 -8.553 1.00 44.33 H new ATOM 0 HG3 GLU A 53 -6.861 10.249 -7.881 1.00 44.33 H new ATOM 105 N VAL A 54 -4.279 13.032 -6.543 1.00 42.41 N ATOM 106 CA VAL A 54 -4.483 13.679 -5.253 1.00 2.45 C ATOM 107 C VAL A 54 -4.794 15.162 -5.424 1.00 61.00 C ATOM 108 O VAL A 54 -5.759 15.673 -4.857 1.00 30.24 O ATOM 109 CB VAL A 54 -3.246 13.527 -4.347 1.00 35.13 C ATOM 110 CG1 VAL A 54 -3.531 14.077 -2.957 1.00 73.52 C ATOM 111 CG2 VAL A 54 -2.816 12.070 -4.275 1.00 23.24 C ATOM 0 H VAL A 54 -3.317 12.744 -6.723 1.00 42.41 H new ATOM 0 HA VAL A 54 -5.333 13.184 -4.782 1.00 2.45 H new ATOM 0 HB VAL A 54 -2.427 14.103 -4.778 1.00 35.13 H new ATOM 0 HG11 VAL A 54 -2.646 13.961 -2.331 1.00 73.52 H new ATOM 0 HG12 VAL A 54 -3.788 15.134 -3.030 1.00 73.52 H new ATOM 0 HG13 VAL A 54 -4.363 13.531 -2.513 1.00 73.52 H new ATOM 0 HG21 VAL A 54 -1.941 11.980 -3.631 1.00 23.24 H new ATOM 0 HG22 VAL A 54 -3.630 11.470 -3.867 1.00 23.24 H new ATOM 0 HG23 VAL A 54 -2.569 11.714 -5.275 1.00 23.24 H new ATOM 121 N GLN A 55 -3.970 15.847 -6.211 1.00 22.35 N ATOM 122 CA GLN A 55 -4.157 17.272 -6.457 1.00 34.45 C ATOM 123 C GLN A 55 -5.585 17.563 -6.907 1.00 31.02 C ATOM 124 O GLN A 55 -6.240 18.464 -6.382 1.00 71.23 O ATOM 125 CB GLN A 55 -3.166 17.763 -7.513 1.00 55.11 C ATOM 126 CG GLN A 55 -3.348 19.226 -7.884 1.00 1.25 C ATOM 127 CD GLN A 55 -2.067 19.864 -8.385 1.00 15.41 C ATOM 128 OE1 GLN A 55 -0.977 19.557 -7.903 1.00 21.02 O ATOM 129 NE2 GLN A 55 -2.193 20.759 -9.358 1.00 72.23 N ATOM 0 H GLN A 55 -3.167 15.438 -6.689 1.00 22.35 H new ATOM 0 HA GLN A 55 -3.974 17.804 -5.523 1.00 34.45 H new ATOM 0 HB2 GLN A 55 -2.151 17.614 -7.144 1.00 55.11 H new ATOM 0 HB3 GLN A 55 -3.272 17.153 -8.410 1.00 55.11 H new ATOM 0 HG2 GLN A 55 -4.116 19.309 -8.653 1.00 1.25 H new ATOM 0 HG3 GLN A 55 -3.707 19.776 -7.014 1.00 1.25 H new ATOM 0 HE21 GLN A 55 -3.117 20.983 -9.728 1.00 72.23 H new ATOM 0 HE22 GLN A 55 -1.366 21.222 -9.735 1.00 72.23 H new ATOM 138 N ARG A 56 -6.061 16.795 -7.882 1.00 12.33 N ATOM 139 CA ARG A 56 -7.411 16.972 -8.404 1.00 1.44 C ATOM 140 C ARG A 56 -8.443 16.882 -7.283 1.00 51.44 C ATOM 141 O ARG A 56 -9.536 17.439 -7.387 1.00 22.12 O ATOM 142 CB ARG A 56 -7.710 15.919 -9.472 1.00 45.44 C ATOM 143 CG ARG A 56 -6.905 16.102 -10.749 1.00 24.12 C ATOM 144 CD ARG A 56 -7.391 17.301 -11.547 1.00 44.32 C ATOM 145 NE ARG A 56 -6.339 17.857 -12.395 1.00 74.23 N ATOM 146 CZ ARG A 56 -5.894 17.264 -13.497 1.00 71.34 C ATOM 147 NH1 ARG A 56 -6.407 16.103 -13.883 1.00 5.31 N ATOM 148 NH2 ARG A 56 -4.935 17.832 -14.217 1.00 24.14 N ATOM 0 H ARG A 56 -5.532 16.045 -8.326 1.00 12.33 H new ATOM 0 HA ARG A 56 -7.473 17.963 -8.853 1.00 1.44 H new ATOM 0 HB2 ARG A 56 -7.506 14.930 -9.062 1.00 45.44 H new ATOM 0 HB3 ARG A 56 -8.772 15.951 -9.714 1.00 45.44 H new ATOM 0 HG2 ARG A 56 -5.852 16.232 -10.501 1.00 24.12 H new ATOM 0 HG3 ARG A 56 -6.980 15.202 -11.360 1.00 24.12 H new ATOM 0 HD2 ARG A 56 -8.238 17.005 -12.167 1.00 44.32 H new ATOM 0 HD3 ARG A 56 -7.750 18.070 -10.863 1.00 44.32 H new ATOM 0 HE ARG A 56 -5.924 18.749 -12.126 1.00 74.23 H new ATOM 0 HH11 ARG A 56 -7.145 15.664 -13.333 1.00 5.31 H new ATOM 0 HH12 ARG A 56 -6.063 15.650 -14.730 1.00 5.31 H new ATOM 0 HH21 ARG A 56 -4.539 18.725 -13.924 1.00 24.14 H new ATOM 0 HH22 ARG A 56 -4.594 17.375 -15.063 1.00 24.14 H new ATOM 162 N ALA A 57 -8.088 16.178 -6.214 1.00 73.40 N ATOM 163 CA ALA A 57 -8.983 16.016 -5.074 1.00 44.04 C ATOM 164 C ALA A 57 -8.830 17.170 -4.089 1.00 20.41 C ATOM 165 O ALA A 57 -9.766 17.507 -3.362 1.00 64.12 O ATOM 166 CB ALA A 57 -8.719 14.688 -4.380 1.00 65.04 C ATOM 0 H ALA A 57 -7.187 15.710 -6.113 1.00 73.40 H new ATOM 0 HA ALA A 57 -10.008 16.022 -5.444 1.00 44.04 H new ATOM 0 HB1 ALA A 57 -9.394 14.581 -3.531 1.00 65.04 H new ATOM 0 HB2 ALA A 57 -8.886 13.871 -5.082 1.00 65.04 H new ATOM 0 HB3 ALA A 57 -7.687 14.660 -4.029 1.00 65.04 H new ATOM 172 N LEU A 58 -7.646 17.771 -4.068 1.00 43.13 N ATOM 173 CA LEU A 58 -7.370 18.888 -3.171 1.00 31.43 C ATOM 174 C LEU A 58 -8.441 19.966 -3.299 1.00 0.24 C ATOM 175 O LEU A 58 -8.899 20.521 -2.300 1.00 40.44 O ATOM 176 CB LEU A 58 -5.993 19.482 -3.472 1.00 31.32 C ATOM 177 CG LEU A 58 -5.431 20.441 -2.421 1.00 75.53 C ATOM 178 CD1 LEU A 58 -6.150 21.779 -2.482 1.00 40.53 C ATOM 179 CD2 LEU A 58 -5.546 19.834 -1.030 1.00 54.33 C ATOM 0 H LEU A 58 -6.861 17.504 -4.662 1.00 43.13 H new ATOM 0 HA LEU A 58 -7.380 18.512 -2.148 1.00 31.43 H new ATOM 0 HB2 LEU A 58 -5.286 18.662 -3.602 1.00 31.32 H new ATOM 0 HB3 LEU A 58 -6.047 20.010 -4.424 1.00 31.32 H new ATOM 0 HG LEU A 58 -4.376 20.609 -2.636 1.00 75.53 H new ATOM 0 HD11 LEU A 58 -5.737 22.449 -1.727 1.00 40.53 H new ATOM 0 HD12 LEU A 58 -6.016 22.219 -3.470 1.00 40.53 H new ATOM 0 HD13 LEU A 58 -7.213 21.630 -2.292 1.00 40.53 H new ATOM 0 HD21 LEU A 58 -5.141 20.530 -0.295 1.00 54.33 H new ATOM 0 HD22 LEU A 58 -6.594 19.637 -0.805 1.00 54.33 H new ATOM 0 HD23 LEU A 58 -4.985 18.900 -0.993 1.00 54.33 H new ATOM 191 N ALA A 59 -8.837 20.256 -4.534 1.00 0.14 N ATOM 192 CA ALA A 59 -9.857 21.265 -4.792 1.00 30.12 C ATOM 193 C ALA A 59 -11.257 20.681 -4.640 1.00 75.22 C ATOM 194 O ALA A 59 -12.229 21.413 -4.451 1.00 44.40 O ATOM 195 CB ALA A 59 -9.677 21.854 -6.183 1.00 25.00 C ATOM 0 H ALA A 59 -8.467 19.806 -5.371 1.00 0.14 H new ATOM 0 HA ALA A 59 -9.741 22.060 -4.055 1.00 30.12 H new ATOM 0 HB1 ALA A 59 -10.446 22.606 -6.362 1.00 25.00 H new ATOM 0 HB2 ALA A 59 -8.693 22.316 -6.258 1.00 25.00 H new ATOM 0 HB3 ALA A 59 -9.764 21.062 -6.927 1.00 25.00 H new ATOM 201 N ARG A 60 -11.354 19.358 -4.725 1.00 53.01 N ATOM 202 CA ARG A 60 -12.637 18.676 -4.599 1.00 42.22 C ATOM 203 C ARG A 60 -13.100 18.654 -3.146 1.00 32.14 C ATOM 204 O ARG A 60 -14.220 18.237 -2.847 1.00 41.23 O ATOM 205 CB ARG A 60 -12.533 17.247 -5.135 1.00 33.13 C ATOM 206 CG ARG A 60 -12.386 17.172 -6.646 1.00 32.24 C ATOM 207 CD ARG A 60 -13.741 17.134 -7.336 1.00 44.31 C ATOM 208 NE ARG A 60 -13.660 17.581 -8.724 1.00 62.22 N ATOM 209 CZ ARG A 60 -14.685 17.547 -9.568 1.00 13.21 C ATOM 210 NH1 ARG A 60 -15.864 17.091 -9.166 1.00 64.14 N ATOM 211 NH2 ARG A 60 -14.533 17.971 -10.816 1.00 53.20 N ATOM 0 H ARG A 60 -10.560 18.737 -4.881 1.00 53.01 H new ATOM 0 HA ARG A 60 -13.372 19.225 -5.188 1.00 42.22 H new ATOM 0 HB2 ARG A 60 -11.678 16.755 -4.671 1.00 33.13 H new ATOM 0 HB3 ARG A 60 -13.422 16.691 -4.837 1.00 33.13 H new ATOM 0 HG2 ARG A 60 -11.820 18.033 -7.001 1.00 32.24 H new ATOM 0 HG3 ARG A 60 -11.815 16.283 -6.914 1.00 32.24 H new ATOM 0 HD2 ARG A 60 -14.136 16.118 -7.304 1.00 44.31 H new ATOM 0 HD3 ARG A 60 -14.443 17.766 -6.792 1.00 44.31 H new ATOM 0 HE ARG A 60 -12.767 17.939 -9.064 1.00 62.22 H new ATOM 0 HH11 ARG A 60 -15.985 16.766 -8.207 1.00 64.14 H new ATOM 0 HH12 ARG A 60 -16.650 17.066 -9.816 1.00 64.14 H new ATOM 0 HH21 ARG A 60 -13.628 18.324 -11.128 1.00 53.20 H new ATOM 0 HH22 ARG A 60 -15.321 17.944 -11.463 1.00 53.20 H new ATOM 225 N ILE A 61 -12.232 19.104 -2.246 1.00 41.12 N ATOM 226 CA ILE A 61 -12.553 19.136 -0.825 1.00 3.13 C ATOM 227 C ILE A 61 -13.775 20.007 -0.557 1.00 14.14 C ATOM 228 O ILE A 61 -14.426 19.881 0.482 1.00 64.20 O ATOM 229 CB ILE A 61 -11.369 19.663 0.008 1.00 62.42 C ATOM 230 CG1 ILE A 61 -10.121 18.814 -0.247 1.00 10.44 C ATOM 231 CG2 ILE A 61 -11.722 19.665 1.488 1.00 44.13 C ATOM 232 CD1 ILE A 61 -8.864 19.389 0.369 1.00 33.41 C ATOM 0 H ILE A 61 -11.301 19.451 -2.476 1.00 41.12 H new ATOM 0 HA ILE A 61 -12.768 18.110 -0.527 1.00 3.13 H new ATOM 0 HB ILE A 61 -11.157 20.688 -0.296 1.00 62.42 H new ATOM 0 HG12 ILE A 61 -10.285 17.812 0.150 1.00 10.44 H new ATOM 0 HG13 ILE A 61 -9.975 18.711 -1.322 1.00 10.44 H new ATOM 0 HG21 ILE A 61 -10.876 20.040 2.063 1.00 44.13 H new ATOM 0 HG22 ILE A 61 -12.587 20.307 1.655 1.00 44.13 H new ATOM 0 HG23 ILE A 61 -11.957 18.650 1.807 1.00 44.13 H new ATOM 0 HD11 ILE A 61 -8.019 18.736 0.149 1.00 33.41 H new ATOM 0 HD12 ILE A 61 -8.675 20.379 -0.046 1.00 33.41 H new ATOM 0 HD13 ILE A 61 -8.991 19.467 1.449 1.00 33.41 H new ATOM 244 N LEU A 62 -14.084 20.890 -1.500 1.00 33.21 N ATOM 245 CA LEU A 62 -15.231 21.782 -1.367 1.00 71.42 C ATOM 246 C LEU A 62 -16.426 21.253 -2.155 1.00 2.41 C ATOM 247 O LEU A 62 -17.570 21.623 -1.890 1.00 32.20 O ATOM 248 CB LEU A 62 -14.868 23.187 -1.851 1.00 31.24 C ATOM 249 CG LEU A 62 -14.006 24.021 -0.902 1.00 52.03 C ATOM 250 CD1 LEU A 62 -13.715 25.386 -1.507 1.00 35.04 C ATOM 251 CD2 LEU A 62 -14.690 24.169 0.449 1.00 21.31 C ATOM 0 H LEU A 62 -13.557 21.008 -2.365 1.00 33.21 H new ATOM 0 HA LEU A 62 -15.505 21.827 -0.313 1.00 71.42 H new ATOM 0 HB2 LEU A 62 -14.344 23.098 -2.803 1.00 31.24 H new ATOM 0 HB3 LEU A 62 -15.791 23.733 -2.046 1.00 31.24 H new ATOM 0 HG LEU A 62 -13.059 23.503 -0.752 1.00 52.03 H new ATOM 0 HD11 LEU A 62 -13.101 25.966 -0.818 1.00 35.04 H new ATOM 0 HD12 LEU A 62 -13.183 25.260 -2.450 1.00 35.04 H new ATOM 0 HD13 LEU A 62 -14.653 25.912 -1.687 1.00 35.04 H new ATOM 0 HD21 LEU A 62 -14.062 24.765 1.111 1.00 21.31 H new ATOM 0 HD22 LEU A 62 -15.652 24.664 0.317 1.00 21.31 H new ATOM 0 HD23 LEU A 62 -14.846 23.183 0.887 1.00 21.31 H new ATOM 263 N CYS A 63 -16.152 20.385 -3.123 1.00 54.31 N ATOM 264 CA CYS A 63 -17.204 19.804 -3.949 1.00 23.22 C ATOM 265 C CYS A 63 -17.716 18.502 -3.340 1.00 32.21 C ATOM 266 O CYS A 63 -18.889 18.391 -2.983 1.00 64.30 O ATOM 267 CB CYS A 63 -16.686 19.548 -5.365 1.00 63.15 C ATOM 268 SG CYS A 63 -16.181 21.055 -6.256 1.00 71.21 S ATOM 0 H CYS A 63 -15.210 20.068 -3.355 1.00 54.31 H new ATOM 0 HA CYS A 63 -18.030 20.514 -3.994 1.00 23.22 H new ATOM 0 HB2 CYS A 63 -15.836 18.868 -5.312 1.00 63.15 H new ATOM 0 HB3 CYS A 63 -17.463 19.043 -5.939 1.00 63.15 H new ATOM 273 N ALA A 64 -16.828 17.519 -3.224 1.00 55.54 N ATOM 274 CA ALA A 64 -17.190 16.226 -2.657 1.00 4.31 C ATOM 275 C ALA A 64 -17.911 16.394 -1.324 1.00 30.01 C ATOM 276 O ALA A 64 -19.070 16.001 -1.180 1.00 5.14 O ATOM 277 CB ALA A 64 -15.950 15.361 -2.483 1.00 41.52 C ATOM 0 H ALA A 64 -15.853 17.594 -3.515 1.00 55.54 H new ATOM 0 HA ALA A 64 -17.871 15.731 -3.349 1.00 4.31 H new ATOM 0 HB1 ALA A 64 -16.235 14.398 -2.059 1.00 41.52 H new ATOM 0 HB2 ALA A 64 -15.476 15.205 -3.452 1.00 41.52 H new ATOM 0 HB3 ALA A 64 -15.249 15.860 -1.813 1.00 41.52 H new ATOM 283 N LEU A 65 -17.220 16.979 -0.352 1.00 24.41 N ATOM 284 CA LEU A 65 -17.795 17.198 0.971 1.00 65.32 C ATOM 285 C LEU A 65 -18.127 15.871 1.647 1.00 44.31 C ATOM 286 O LEU A 65 -19.137 15.241 1.338 1.00 42.04 O ATOM 287 CB LEU A 65 -19.055 18.059 0.865 1.00 65.44 C ATOM 288 CG LEU A 65 -18.904 19.523 1.279 1.00 31.43 C ATOM 289 CD1 LEU A 65 -17.710 20.155 0.581 1.00 55.30 C ATOM 290 CD2 LEU A 65 -20.177 20.298 0.971 1.00 21.34 C ATOM 0 H LEU A 65 -16.261 17.310 -0.455 1.00 24.41 H new ATOM 0 HA LEU A 65 -17.056 17.720 1.579 1.00 65.32 H new ATOM 0 HB2 LEU A 65 -19.406 18.028 -0.166 1.00 65.44 H new ATOM 0 HB3 LEU A 65 -19.833 17.607 1.480 1.00 65.44 H new ATOM 0 HG LEU A 65 -18.731 19.561 2.355 1.00 31.43 H new ATOM 0 HD11 LEU A 65 -17.619 21.197 0.888 1.00 55.30 H new ATOM 0 HD12 LEU A 65 -16.802 19.616 0.852 1.00 55.30 H new ATOM 0 HD13 LEU A 65 -17.852 20.106 -0.499 1.00 55.30 H new ATOM 0 HD21 LEU A 65 -20.052 21.338 1.272 1.00 21.34 H new ATOM 0 HD22 LEU A 65 -20.381 20.252 -0.099 1.00 21.34 H new ATOM 0 HD23 LEU A 65 -21.011 19.860 1.519 1.00 21.34 H new ATOM 302 N GLY A 66 -17.269 15.454 2.574 1.00 52.32 N ATOM 303 CA GLY A 66 -17.490 14.206 3.281 1.00 52.32 C ATOM 304 C GLY A 66 -16.804 13.032 2.612 1.00 73.32 C ATOM 305 O GLY A 66 -16.569 12.002 3.242 1.00 24.34 O ATOM 0 H GLY A 66 -16.426 15.958 2.848 1.00 52.32 H new ATOM 0 HA2 GLY A 66 -17.125 14.302 4.304 1.00 52.32 H new ATOM 0 HA3 GLY A 66 -18.561 14.011 3.342 1.00 52.32 H new ATOM 309 N GLU A 67 -16.485 13.186 1.331 1.00 40.04 N ATOM 310 CA GLU A 67 -15.824 12.128 0.576 1.00 74.51 C ATOM 311 C GLU A 67 -14.333 12.414 0.428 1.00 2.13 C ATOM 312 O GLU A 67 -13.500 11.516 0.562 1.00 53.22 O ATOM 313 CB GLU A 67 -16.466 11.979 -0.806 1.00 4.35 C ATOM 314 CG GLU A 67 -17.791 11.237 -0.785 1.00 12.12 C ATOM 315 CD GLU A 67 -18.972 12.159 -0.553 1.00 15.14 C ATOM 316 OE1 GLU A 67 -18.900 13.334 -0.969 1.00 24.02 O ATOM 317 OE2 GLU A 67 -19.970 11.705 0.046 1.00 73.44 O ATOM 0 H GLU A 67 -16.673 14.033 0.794 1.00 40.04 H new ATOM 0 HA GLU A 67 -15.944 11.195 1.127 1.00 74.51 H new ATOM 0 HB2 GLU A 67 -16.621 12.969 -1.234 1.00 4.35 H new ATOM 0 HB3 GLU A 67 -15.775 11.452 -1.464 1.00 4.35 H new ATOM 0 HG2 GLU A 67 -17.925 10.713 -1.731 1.00 12.12 H new ATOM 0 HG3 GLU A 67 -17.767 10.480 -0.002 1.00 12.12 H new ATOM 324 N LEU A 68 -14.003 13.671 0.151 1.00 24.44 N ATOM 325 CA LEU A 68 -12.611 14.077 -0.015 1.00 55.13 C ATOM 326 C LEU A 68 -11.889 14.110 1.328 1.00 70.43 C ATOM 327 O LEU A 68 -10.668 13.968 1.390 1.00 23.24 O ATOM 328 CB LEU A 68 -12.538 15.453 -0.680 1.00 63.33 C ATOM 329 CG LEU A 68 -11.419 15.644 -1.705 1.00 22.21 C ATOM 330 CD1 LEU A 68 -10.058 15.536 -1.035 1.00 63.32 C ATOM 331 CD2 LEU A 68 -11.545 14.625 -2.828 1.00 42.24 C ATOM 0 H LEU A 68 -14.679 14.426 0.037 1.00 24.44 H new ATOM 0 HA LEU A 68 -12.118 13.344 -0.653 1.00 55.13 H new ATOM 0 HB2 LEU A 68 -13.491 15.648 -1.172 1.00 63.33 H new ATOM 0 HB3 LEU A 68 -12.422 16.206 0.100 1.00 63.33 H new ATOM 0 HG LEU A 68 -11.512 16.642 -2.135 1.00 22.21 H new ATOM 0 HD11 LEU A 68 -9.274 15.674 -1.779 1.00 63.32 H new ATOM 0 HD12 LEU A 68 -9.969 16.304 -0.267 1.00 63.32 H new ATOM 0 HD13 LEU A 68 -9.955 14.552 -0.578 1.00 63.32 H new ATOM 0 HD21 LEU A 68 -10.741 14.776 -3.548 1.00 42.24 H new ATOM 0 HD22 LEU A 68 -11.478 13.618 -2.415 1.00 42.24 H new ATOM 0 HD23 LEU A 68 -12.506 14.750 -3.326 1.00 42.24 H new ATOM 343 N ASP A 69 -12.652 14.295 2.399 1.00 23.14 N ATOM 344 CA ASP A 69 -12.085 14.342 3.742 1.00 1.43 C ATOM 345 C ASP A 69 -11.291 13.075 4.042 1.00 23.10 C ATOM 346 O ASP A 69 -10.386 13.079 4.878 1.00 74.34 O ATOM 347 CB ASP A 69 -13.193 14.522 4.781 1.00 53.23 C ATOM 348 CG ASP A 69 -12.649 14.828 6.162 1.00 25.51 C ATOM 349 OD1 ASP A 69 -11.642 15.560 6.254 1.00 45.03 O ATOM 350 OD2 ASP A 69 -13.229 14.333 7.152 1.00 44.23 O ATOM 0 H ASP A 69 -13.664 14.415 2.364 1.00 23.14 H new ATOM 0 HA ASP A 69 -11.407 15.194 3.793 1.00 1.43 H new ATOM 0 HB2 ASP A 69 -13.853 15.330 4.467 1.00 53.23 H new ATOM 0 HB3 ASP A 69 -13.797 13.616 4.824 1.00 53.23 H new ATOM 355 N LYS A 70 -11.635 11.991 3.355 1.00 31.25 N ATOM 356 CA LYS A 70 -10.955 10.715 3.547 1.00 52.21 C ATOM 357 C LYS A 70 -9.550 10.753 2.954 1.00 12.23 C ATOM 358 O LYS A 70 -8.666 10.007 3.378 1.00 53.21 O ATOM 359 CB LYS A 70 -11.761 9.583 2.905 1.00 45.21 C ATOM 360 CG LYS A 70 -11.919 8.366 3.800 1.00 53.31 C ATOM 361 CD LYS A 70 -10.847 7.326 3.522 1.00 51.10 C ATOM 362 CE LYS A 70 -11.374 5.914 3.728 1.00 3.15 C ATOM 363 NZ LYS A 70 -12.402 5.552 2.714 1.00 32.23 N ATOM 0 H LYS A 70 -12.381 11.970 2.660 1.00 31.25 H new ATOM 0 HA LYS A 70 -10.873 10.532 4.618 1.00 52.21 H new ATOM 0 HB2 LYS A 70 -12.749 9.958 2.638 1.00 45.21 H new ATOM 0 HB3 LYS A 70 -11.273 9.281 1.978 1.00 45.21 H new ATOM 0 HG2 LYS A 70 -11.867 8.673 4.845 1.00 53.31 H new ATOM 0 HG3 LYS A 70 -12.904 7.925 3.645 1.00 53.31 H new ATOM 0 HD2 LYS A 70 -10.488 7.436 2.499 1.00 51.10 H new ATOM 0 HD3 LYS A 70 -9.994 7.497 4.179 1.00 51.10 H new ATOM 0 HE2 LYS A 70 -10.547 5.206 3.675 1.00 3.15 H new ATOM 0 HE3 LYS A 70 -11.803 5.829 4.726 1.00 3.15 H new ATOM 0 HZ1 LYS A 70 -12.430 4.518 2.602 1.00 32.23 H new ATOM 0 HZ2 LYS A 70 -13.334 5.892 3.028 1.00 32.23 H new ATOM 0 HZ3 LYS A 70 -12.162 5.993 1.803 1.00 32.23 H new ATOM 377 N LEU A 71 -9.350 11.627 1.974 1.00 72.11 N ATOM 378 CA LEU A 71 -8.051 11.763 1.324 1.00 53.41 C ATOM 379 C LEU A 71 -7.186 12.790 2.047 1.00 3.22 C ATOM 380 O LEU A 71 -6.092 12.476 2.516 1.00 65.44 O ATOM 381 CB LEU A 71 -8.232 12.172 -0.139 1.00 65.43 C ATOM 382 CG LEU A 71 -6.981 12.692 -0.850 1.00 35.31 C ATOM 383 CD1 LEU A 71 -6.917 12.160 -2.273 1.00 44.43 C ATOM 384 CD2 LEU A 71 -6.959 14.213 -0.845 1.00 55.30 C ATOM 0 H LEU A 71 -10.070 12.252 1.612 1.00 72.11 H new ATOM 0 HA LEU A 71 -7.548 10.797 1.366 1.00 53.41 H new ATOM 0 HB2 LEU A 71 -8.609 11.312 -0.692 1.00 65.43 H new ATOM 0 HB3 LEU A 71 -9.000 12.944 -0.187 1.00 65.43 H new ATOM 0 HG LEU A 71 -6.104 12.335 -0.311 1.00 35.31 H new ATOM 0 HD11 LEU A 71 -6.021 12.540 -2.764 1.00 44.43 H new ATOM 0 HD12 LEU A 71 -6.885 11.071 -2.253 1.00 44.43 H new ATOM 0 HD13 LEU A 71 -7.799 12.487 -2.824 1.00 44.43 H new ATOM 0 HD21 LEU A 71 -6.062 14.566 -1.355 1.00 55.30 H new ATOM 0 HD22 LEU A 71 -7.842 14.591 -1.360 1.00 55.30 H new ATOM 0 HD23 LEU A 71 -6.957 14.573 0.184 1.00 55.30 H new ATOM 396 N VAL A 72 -7.684 14.019 2.136 1.00 12.24 N ATOM 397 CA VAL A 72 -6.958 15.092 2.806 1.00 72.13 C ATOM 398 C VAL A 72 -6.529 14.674 4.208 1.00 72.23 C ATOM 399 O VAL A 72 -5.517 15.145 4.726 1.00 65.22 O ATOM 400 CB VAL A 72 -7.810 16.372 2.902 1.00 71.53 C ATOM 401 CG1 VAL A 72 -8.991 16.158 3.836 1.00 10.24 C ATOM 402 CG2 VAL A 72 -6.959 17.544 3.364 1.00 41.51 C ATOM 0 H VAL A 72 -8.587 14.297 1.753 1.00 12.24 H new ATOM 0 HA VAL A 72 -6.073 15.298 2.205 1.00 72.13 H new ATOM 0 HB VAL A 72 -8.199 16.604 1.911 1.00 71.53 H new ATOM 0 HG11 VAL A 72 -9.581 17.073 3.891 1.00 10.24 H new ATOM 0 HG12 VAL A 72 -9.613 15.347 3.456 1.00 10.24 H new ATOM 0 HG13 VAL A 72 -8.626 15.901 4.830 1.00 10.24 H new ATOM 0 HG21 VAL A 72 -7.577 18.440 3.426 1.00 41.51 H new ATOM 0 HG22 VAL A 72 -6.539 17.324 4.345 1.00 41.51 H new ATOM 0 HG23 VAL A 72 -6.150 17.710 2.652 1.00 41.51 H new ATOM 412 N LYS A 73 -7.306 13.785 4.818 1.00 53.42 N ATOM 413 CA LYS A 73 -7.007 13.301 6.160 1.00 34.31 C ATOM 414 C LYS A 73 -5.852 12.306 6.134 1.00 23.53 C ATOM 415 O LYS A 73 -4.952 12.363 6.972 1.00 3.14 O ATOM 416 CB LYS A 73 -8.246 12.645 6.775 1.00 24.33 C ATOM 417 CG LYS A 73 -7.958 11.888 8.061 1.00 41.15 C ATOM 418 CD LYS A 73 -7.710 10.413 7.795 1.00 22.34 C ATOM 419 CE LYS A 73 -8.976 9.592 7.984 1.00 73.21 C ATOM 420 NZ LYS A 73 -9.440 9.604 9.399 1.00 23.11 N ATOM 0 H LYS A 73 -8.148 13.385 4.404 1.00 53.42 H new ATOM 0 HA LYS A 73 -6.714 14.155 6.771 1.00 34.31 H new ATOM 0 HB2 LYS A 73 -8.992 13.414 6.975 1.00 24.33 H new ATOM 0 HB3 LYS A 73 -8.682 11.959 6.049 1.00 24.33 H new ATOM 0 HG2 LYS A 73 -7.087 12.322 8.552 1.00 41.15 H new ATOM 0 HG3 LYS A 73 -8.799 11.999 8.746 1.00 41.15 H new ATOM 0 HD2 LYS A 73 -7.339 10.283 6.778 1.00 22.34 H new ATOM 0 HD3 LYS A 73 -6.934 10.047 8.467 1.00 22.34 H new ATOM 0 HE2 LYS A 73 -9.763 9.985 7.341 1.00 73.21 H new ATOM 0 HE3 LYS A 73 -8.792 8.564 7.671 1.00 73.21 H new ATOM 0 HZ1 LYS A 73 -9.976 8.735 9.596 1.00 23.11 H new ATOM 0 HZ2 LYS A 73 -8.618 9.655 10.034 1.00 23.11 H new ATOM 0 HZ3 LYS A 73 -10.051 10.431 9.557 1.00 23.11 H new ATOM 434 N ASP A 74 -5.882 11.395 5.167 1.00 13.42 N ATOM 435 CA ASP A 74 -4.836 10.389 5.031 1.00 44.12 C ATOM 436 C ASP A 74 -3.703 10.899 4.145 1.00 11.54 C ATOM 437 O ASP A 74 -2.833 10.134 3.733 1.00 64.42 O ATOM 438 CB ASP A 74 -5.413 9.098 4.448 1.00 23.14 C ATOM 439 CG ASP A 74 -4.640 7.869 4.886 1.00 44.33 C ATOM 440 OD1 ASP A 74 -4.720 7.511 6.079 1.00 35.35 O ATOM 441 OD2 ASP A 74 -3.954 7.266 4.034 1.00 33.11 O ATOM 0 H ASP A 74 -6.620 11.333 4.466 1.00 13.42 H new ATOM 0 HA ASP A 74 -4.434 10.183 6.023 1.00 44.12 H new ATOM 0 HB2 ASP A 74 -6.454 8.997 4.755 1.00 23.14 H new ATOM 0 HB3 ASP A 74 -5.406 9.159 3.360 1.00 23.14 H new ATOM 446 N GLN A 75 -3.723 12.197 3.857 1.00 23.23 N ATOM 447 CA GLN A 75 -2.698 12.808 3.019 1.00 12.43 C ATOM 448 C GLN A 75 -2.013 13.959 3.749 1.00 21.33 C ATOM 449 O GLN A 75 -0.789 13.983 3.880 1.00 75.23 O ATOM 450 CB GLN A 75 -3.312 13.312 1.712 1.00 14.10 C ATOM 451 CG GLN A 75 -2.281 13.735 0.678 1.00 21.53 C ATOM 452 CD GLN A 75 -1.712 12.560 -0.092 1.00 63.42 C ATOM 453 OE1 GLN A 75 -0.495 12.396 -0.188 1.00 51.12 O ATOM 454 NE2 GLN A 75 -2.591 11.733 -0.647 1.00 1.14 N ATOM 0 H GLN A 75 -4.437 12.845 4.191 1.00 23.23 H new ATOM 0 HA GLN A 75 -1.950 12.049 2.792 1.00 12.43 H new ATOM 0 HB2 GLN A 75 -3.938 12.527 1.288 1.00 14.10 H new ATOM 0 HB3 GLN A 75 -3.964 14.158 1.929 1.00 14.10 H new ATOM 0 HG2 GLN A 75 -2.739 14.435 -0.021 1.00 21.53 H new ATOM 0 HG3 GLN A 75 -1.469 14.266 1.176 1.00 21.53 H new ATOM 0 HE21 GLN A 75 -3.591 11.906 -0.543 1.00 1.14 H new ATOM 0 HE22 GLN A 75 -2.266 10.925 -1.178 1.00 1.14 H new ATOM 463 N ALA A 76 -2.810 14.911 4.223 1.00 21.21 N ATOM 464 CA ALA A 76 -2.280 16.063 4.941 1.00 12.24 C ATOM 465 C ALA A 76 -1.711 15.652 6.295 1.00 14.23 C ATOM 466 O ALA A 76 -0.792 16.286 6.811 1.00 64.13 O ATOM 467 CB ALA A 76 -3.363 17.117 5.120 1.00 42.34 C ATOM 0 H ALA A 76 -3.825 14.907 4.123 1.00 21.21 H new ATOM 0 HA ALA A 76 -1.469 16.487 4.349 1.00 12.24 H new ATOM 0 HB1 ALA A 76 -2.953 17.972 5.658 1.00 42.34 H new ATOM 0 HB2 ALA A 76 -3.721 17.441 4.143 1.00 42.34 H new ATOM 0 HB3 ALA A 76 -4.192 16.694 5.688 1.00 42.34 H new ATOM 473 N ASN A 77 -2.266 14.588 6.866 1.00 23.34 N ATOM 474 CA ASN A 77 -1.814 14.093 8.162 1.00 42.12 C ATOM 475 C ASN A 77 -0.953 12.844 7.997 1.00 34.01 C ATOM 476 O ASN A 77 -0.559 12.215 8.979 1.00 55.40 O ATOM 477 CB ASN A 77 -3.013 13.785 9.060 1.00 34.11 C ATOM 478 CG ASN A 77 -4.007 14.930 9.111 1.00 61.53 C ATOM 479 OD1 ASN A 77 -4.861 15.017 8.098 1.00 72.43 O flip ATOM 480 ND2 ASN A 77 -4.006 15.726 10.050 1.00 71.53 N flip ATOM 0 H ASN A 77 -3.029 14.052 6.452 1.00 23.34 H new ATOM 0 HA ASN A 77 -1.209 14.870 8.629 1.00 42.12 H new ATOM 0 HB2 ASN A 77 -3.515 12.888 8.697 1.00 34.11 H new ATOM 0 HB3 ASN A 77 -2.662 13.567 10.069 1.00 34.11 H new ATOM 0 HD21 ASN A 77 -3.331 15.620 10.807 1.00 71.53 H new ATOM 0 HD22 ASN A 77 -4.680 16.491 10.071 1.00 71.53 H new ATOM 487 N ALA A 78 -0.665 12.491 6.749 1.00 74.13 N ATOM 488 CA ALA A 78 0.150 11.319 6.455 1.00 3.10 C ATOM 489 C ALA A 78 1.444 11.713 5.750 1.00 11.24 C ATOM 490 O ALA A 78 2.443 10.999 5.820 1.00 31.43 O ATOM 491 CB ALA A 78 -0.634 10.329 5.607 1.00 33.11 C ATOM 0 H ALA A 78 -0.984 13.000 5.925 1.00 74.13 H new ATOM 0 HA ALA A 78 0.411 10.843 7.400 1.00 3.10 H new ATOM 0 HB1 ALA A 78 -0.012 9.459 5.395 1.00 33.11 H new ATOM 0 HB2 ALA A 78 -1.527 10.014 6.147 1.00 33.11 H new ATOM 0 HB3 ALA A 78 -0.925 10.803 4.670 1.00 33.11 H new ATOM 497 N GLY A 79 1.418 12.856 5.070 1.00 31.44 N ATOM 498 CA GLY A 79 2.595 13.324 4.362 1.00 54.10 C ATOM 499 C GLY A 79 2.337 13.531 2.883 1.00 54.03 C ATOM 500 O GLY A 79 2.555 12.627 2.076 1.00 1.34 O ATOM 0 H GLY A 79 0.603 13.465 4.997 1.00 31.44 H new ATOM 0 HA2 GLY A 79 2.932 14.262 4.804 1.00 54.10 H new ATOM 0 HA3 GLY A 79 3.403 12.603 4.490 1.00 54.10 H new ATOM 504 N GLN A 80 1.869 14.723 2.526 1.00 1.01 N ATOM 505 CA GLN A 80 1.579 15.044 1.134 1.00 71.13 C ATOM 506 C GLN A 80 2.867 15.239 0.340 1.00 34.12 C ATOM 507 O GLN A 80 3.263 16.368 0.052 1.00 63.53 O ATOM 508 CB GLN A 80 0.717 16.305 1.048 1.00 61.32 C ATOM 509 CG GLN A 80 1.280 17.481 1.829 1.00 62.00 C ATOM 510 CD GLN A 80 0.537 17.730 3.126 1.00 35.44 C ATOM 511 OE1 GLN A 80 -0.592 18.222 3.124 1.00 50.21 O ATOM 512 NE2 GLN A 80 1.166 17.389 4.245 1.00 44.23 N ATOM 0 H GLN A 80 1.683 15.482 3.182 1.00 1.01 H new ATOM 0 HA GLN A 80 1.030 14.207 0.702 1.00 71.13 H new ATOM 0 HB2 GLN A 80 0.611 16.592 0.002 1.00 61.32 H new ATOM 0 HB3 GLN A 80 -0.282 16.078 1.419 1.00 61.32 H new ATOM 0 HG2 GLN A 80 2.332 17.297 2.047 1.00 62.00 H new ATOM 0 HG3 GLN A 80 1.235 18.378 1.211 1.00 62.00 H new ATOM 0 HE21 GLN A 80 2.101 16.984 4.201 1.00 44.23 H new ATOM 0 HE22 GLN A 80 0.714 17.532 5.148 1.00 44.23 H new ATOM 521 N GLN A 81 3.514 14.132 -0.009 1.00 22.12 N ATOM 522 CA GLN A 81 4.758 14.182 -0.768 1.00 50.31 C ATOM 523 C GLN A 81 4.483 14.133 -2.267 1.00 52.24 C ATOM 524 O GLN A 81 5.376 14.373 -3.079 1.00 73.35 O ATOM 525 CB GLN A 81 5.672 13.023 -0.367 1.00 43.32 C ATOM 526 CG GLN A 81 6.236 13.152 1.039 1.00 62.44 C ATOM 527 CD GLN A 81 7.172 14.335 1.186 1.00 10.13 C ATOM 528 OE1 GLN A 81 7.747 14.813 0.208 1.00 72.33 O ATOM 529 NE2 GLN A 81 7.330 14.816 2.414 1.00 31.31 N ATOM 0 H GLN A 81 3.198 13.190 0.221 1.00 22.12 H new ATOM 0 HA GLN A 81 5.256 15.124 -0.539 1.00 50.31 H new ATOM 0 HB2 GLN A 81 5.115 12.089 -0.442 1.00 43.32 H new ATOM 0 HB3 GLN A 81 6.497 12.960 -1.076 1.00 43.32 H new ATOM 0 HG2 GLN A 81 5.414 13.253 1.748 1.00 62.44 H new ATOM 0 HG3 GLN A 81 6.769 12.237 1.298 1.00 62.44 H new ATOM 0 HE21 GLN A 81 6.834 14.389 3.197 1.00 31.31 H new ATOM 0 HE22 GLN A 81 7.947 15.612 2.574 1.00 31.31 H new ATOM 538 N GLU A 82 3.241 13.821 -2.626 1.00 65.24 N ATOM 539 CA GLU A 82 2.850 13.739 -4.029 1.00 2.32 C ATOM 540 C GLU A 82 2.692 15.132 -4.631 1.00 41.43 C ATOM 541 O GLU A 82 3.561 15.606 -5.364 1.00 54.21 O ATOM 542 CB GLU A 82 1.542 12.958 -4.172 1.00 2.42 C ATOM 543 CG GLU A 82 1.648 11.508 -3.731 1.00 12.24 C ATOM 544 CD GLU A 82 2.938 10.853 -4.185 1.00 34.24 C ATOM 545 OE1 GLU A 82 2.999 10.405 -5.349 1.00 14.14 O ATOM 546 OE2 GLU A 82 3.886 10.788 -3.375 1.00 3.10 O ATOM 0 H GLU A 82 2.490 13.621 -1.966 1.00 65.24 H new ATOM 0 HA GLU A 82 3.638 13.215 -4.570 1.00 2.32 H new ATOM 0 HB2 GLU A 82 0.768 13.452 -3.585 1.00 2.42 H new ATOM 0 HB3 GLU A 82 1.222 12.990 -5.213 1.00 2.42 H new ATOM 0 HG2 GLU A 82 1.582 11.457 -2.644 1.00 12.24 H new ATOM 0 HG3 GLU A 82 0.801 10.948 -4.129 1.00 12.24 H new ATOM 553 N PHE A 83 1.577 15.783 -4.318 1.00 12.24 N ATOM 554 CA PHE A 83 1.303 17.121 -4.829 1.00 11.24 C ATOM 555 C PHE A 83 1.812 18.187 -3.863 1.00 3.11 C ATOM 556 O PHE A 83 2.057 17.911 -2.688 1.00 44.42 O ATOM 557 CB PHE A 83 -0.198 17.304 -5.062 1.00 33.23 C ATOM 558 CG PHE A 83 -0.973 17.567 -3.802 1.00 61.20 C ATOM 559 CD1 PHE A 83 -1.470 16.517 -3.047 1.00 75.21 C ATOM 560 CD2 PHE A 83 -1.203 18.864 -3.373 1.00 30.25 C ATOM 561 CE1 PHE A 83 -2.184 16.756 -1.888 1.00 52.20 C ATOM 562 CE2 PHE A 83 -1.916 19.109 -2.214 1.00 2.40 C ATOM 563 CZ PHE A 83 -2.406 18.054 -1.470 1.00 71.03 C ATOM 0 H PHE A 83 0.848 15.406 -3.713 1.00 12.24 H new ATOM 0 HA PHE A 83 1.828 17.234 -5.778 1.00 11.24 H new ATOM 0 HB2 PHE A 83 -0.352 18.133 -5.753 1.00 33.23 H new ATOM 0 HB3 PHE A 83 -0.595 16.410 -5.543 1.00 33.23 H new ATOM 0 HD1 PHE A 83 -1.298 15.500 -3.368 1.00 75.21 H new ATOM 0 HD2 PHE A 83 -0.821 19.693 -3.950 1.00 30.25 H new ATOM 0 HE1 PHE A 83 -2.568 15.929 -1.310 1.00 52.20 H new ATOM 0 HE2 PHE A 83 -2.090 20.125 -1.891 1.00 2.40 H new ATOM 0 HZ PHE A 83 -2.962 18.243 -0.563 1.00 71.03 H new ATOM 573 N LYS A 84 1.970 19.406 -4.367 1.00 2.43 N ATOM 574 CA LYS A 84 2.450 20.516 -3.551 1.00 33.32 C ATOM 575 C LYS A 84 1.570 21.748 -3.737 1.00 32.24 C ATOM 576 O LYS A 84 1.967 22.715 -4.388 1.00 62.53 O ATOM 577 CB LYS A 84 3.899 20.852 -3.911 1.00 74.41 C ATOM 578 CG LYS A 84 4.181 20.807 -5.403 1.00 35.11 C ATOM 579 CD LYS A 84 5.398 21.640 -5.766 1.00 1.44 C ATOM 580 CE LYS A 84 6.648 21.138 -5.059 1.00 11.31 C ATOM 581 NZ LYS A 84 6.883 21.853 -3.774 1.00 23.23 N ATOM 0 H LYS A 84 1.773 19.651 -5.337 1.00 2.43 H new ATOM 0 HA LYS A 84 2.403 20.212 -2.505 1.00 33.32 H new ATOM 0 HB2 LYS A 84 4.137 21.847 -3.535 1.00 74.41 H new ATOM 0 HB3 LYS A 84 4.562 20.152 -3.403 1.00 74.41 H new ATOM 0 HG2 LYS A 84 4.340 19.774 -5.713 1.00 35.11 H new ATOM 0 HG3 LYS A 84 3.312 21.173 -5.950 1.00 35.11 H new ATOM 0 HD2 LYS A 84 5.552 21.610 -6.845 1.00 1.44 H new ATOM 0 HD3 LYS A 84 5.221 22.682 -5.498 1.00 1.44 H new ATOM 0 HE2 LYS A 84 6.553 20.069 -4.868 1.00 11.31 H new ATOM 0 HE3 LYS A 84 7.512 21.269 -5.711 1.00 11.31 H new ATOM 0 HZ1 LYS A 84 7.906 21.950 -3.613 1.00 23.23 H new ATOM 0 HZ2 LYS A 84 6.449 22.797 -3.817 1.00 23.23 H new ATOM 0 HZ3 LYS A 84 6.459 21.312 -2.993 1.00 23.23 H new ATOM 595 N LEU A 85 0.374 21.708 -3.159 1.00 61.42 N ATOM 596 CA LEU A 85 -0.562 22.822 -3.260 1.00 21.02 C ATOM 597 C LEU A 85 -1.167 23.149 -1.898 1.00 51.35 C ATOM 598 O LEU A 85 -1.644 22.273 -1.177 1.00 5.14 O ATOM 599 CB LEU A 85 -1.673 22.492 -4.258 1.00 43.25 C ATOM 600 CG LEU A 85 -1.505 23.070 -5.664 1.00 41.31 C ATOM 601 CD1 LEU A 85 -2.448 22.384 -6.640 1.00 32.13 C ATOM 602 CD2 LEU A 85 -1.745 24.573 -5.655 1.00 31.11 C ATOM 0 H LEU A 85 0.030 20.916 -2.616 1.00 61.42 H new ATOM 0 HA LEU A 85 -0.013 23.695 -3.613 1.00 21.02 H new ATOM 0 HB2 LEU A 85 -1.751 21.408 -4.339 1.00 43.25 H new ATOM 0 HB3 LEU A 85 -2.618 22.850 -3.850 1.00 43.25 H new ATOM 0 HG LEU A 85 -0.481 22.887 -5.991 1.00 41.31 H new ATOM 0 HD11 LEU A 85 -2.314 22.809 -7.635 1.00 32.13 H new ATOM 0 HD12 LEU A 85 -2.229 21.317 -6.668 1.00 32.13 H new ATOM 0 HD13 LEU A 85 -3.478 22.534 -6.317 1.00 32.13 H new ATOM 0 HD21 LEU A 85 -1.621 24.967 -6.664 1.00 31.11 H new ATOM 0 HD22 LEU A 85 -2.757 24.778 -5.307 1.00 31.11 H new ATOM 0 HD23 LEU A 85 -1.028 25.052 -4.988 1.00 31.11 H new ATOM 614 N PRO A 86 -1.151 24.441 -1.539 1.00 1.34 N ATOM 615 CA PRO A 86 -1.697 24.915 -0.263 1.00 63.32 C ATOM 616 C PRO A 86 -3.218 24.818 -0.212 1.00 4.31 C ATOM 617 O PRO A 86 -3.846 24.267 -1.116 1.00 31.44 O ATOM 618 CB PRO A 86 -1.252 26.378 -0.208 1.00 44.32 C ATOM 619 CG PRO A 86 -1.074 26.774 -1.633 1.00 65.24 C ATOM 620 CD PRO A 86 -0.599 25.540 -2.350 1.00 20.35 C ATOM 0 HA PRO A 86 -1.346 24.317 0.578 1.00 63.32 H new ATOM 0 HB2 PRO A 86 -1.998 27.000 0.286 1.00 44.32 H new ATOM 0 HB3 PRO A 86 -0.324 26.489 0.352 1.00 44.32 H new ATOM 0 HG2 PRO A 86 -2.011 27.136 -2.057 1.00 65.24 H new ATOM 0 HG3 PRO A 86 -0.349 27.583 -1.726 1.00 65.24 H new ATOM 0 HD2 PRO A 86 -0.965 25.505 -3.376 1.00 20.35 H new ATOM 0 HD3 PRO A 86 0.489 25.497 -2.398 1.00 20.35 H new ATOM 628 N LYS A 87 -3.805 25.359 0.851 1.00 64.54 N ATOM 629 CA LYS A 87 -5.253 25.335 1.020 1.00 43.43 C ATOM 630 C LYS A 87 -5.892 26.579 0.410 1.00 63.24 C ATOM 631 O LYS A 87 -7.071 26.855 0.632 1.00 5.32 O ATOM 632 CB LYS A 87 -5.612 25.241 2.504 1.00 20.33 C ATOM 633 CG LYS A 87 -5.383 26.533 3.269 1.00 25.42 C ATOM 634 CD LYS A 87 -5.823 26.409 4.718 1.00 32.41 C ATOM 635 CE LYS A 87 -7.328 26.581 4.860 1.00 43.31 C ATOM 636 NZ LYS A 87 -7.728 28.015 4.815 1.00 70.11 N ATOM 0 H LYS A 87 -3.300 25.819 1.608 1.00 64.54 H new ATOM 0 HA LYS A 87 -5.640 24.457 0.502 1.00 43.43 H new ATOM 0 HB2 LYS A 87 -6.659 24.954 2.598 1.00 20.33 H new ATOM 0 HB3 LYS A 87 -5.021 24.448 2.962 1.00 20.33 H new ATOM 0 HG2 LYS A 87 -4.326 26.797 3.230 1.00 25.42 H new ATOM 0 HG3 LYS A 87 -5.932 27.343 2.789 1.00 25.42 H new ATOM 0 HD2 LYS A 87 -5.529 25.434 5.107 1.00 32.41 H new ATOM 0 HD3 LYS A 87 -5.311 27.160 5.320 1.00 32.41 H new ATOM 0 HE2 LYS A 87 -7.833 26.038 4.061 1.00 43.31 H new ATOM 0 HE3 LYS A 87 -7.657 26.141 5.802 1.00 43.31 H new ATOM 0 HZ1 LYS A 87 -8.759 28.092 4.932 1.00 70.11 H new ATOM 0 HZ2 LYS A 87 -7.253 28.532 5.582 1.00 70.11 H new ATOM 0 HZ3 LYS A 87 -7.452 28.424 3.899 1.00 70.11 H new ATOM 650 N ASP A 88 -5.107 27.324 -0.361 1.00 71.12 N ATOM 651 CA ASP A 88 -5.597 28.537 -1.006 1.00 33.43 C ATOM 652 C ASP A 88 -6.046 28.249 -2.435 1.00 41.01 C ATOM 653 O ASP A 88 -7.046 28.793 -2.905 1.00 5.34 O ATOM 654 CB ASP A 88 -4.512 29.614 -1.006 1.00 1.23 C ATOM 655 CG ASP A 88 -3.974 29.894 0.384 1.00 51.22 C ATOM 656 OD1 ASP A 88 -4.769 30.301 1.257 1.00 1.22 O ATOM 657 OD2 ASP A 88 -2.759 29.706 0.598 1.00 24.42 O ATOM 0 H ASP A 88 -4.129 27.109 -0.555 1.00 71.12 H new ATOM 0 HA ASP A 88 -6.456 28.898 -0.440 1.00 33.43 H new ATOM 0 HB2 ASP A 88 -3.693 29.300 -1.653 1.00 1.23 H new ATOM 0 HB3 ASP A 88 -4.917 30.534 -1.428 1.00 1.23 H new ATOM 662 N PHE A 89 -5.300 27.391 -3.123 1.00 4.02 N ATOM 663 CA PHE A 89 -5.619 27.032 -4.500 1.00 12.53 C ATOM 664 C PHE A 89 -6.998 26.386 -4.587 1.00 74.32 C ATOM 665 O PHE A 89 -7.602 26.325 -5.659 1.00 13.12 O ATOM 666 CB PHE A 89 -4.560 26.080 -5.060 1.00 15.50 C ATOM 667 CG PHE A 89 -4.759 25.750 -6.512 1.00 12.43 C ATOM 668 CD1 PHE A 89 -4.195 26.542 -7.499 1.00 71.23 C ATOM 669 CD2 PHE A 89 -5.511 24.649 -6.889 1.00 3.02 C ATOM 670 CE1 PHE A 89 -4.376 26.241 -8.836 1.00 62.32 C ATOM 671 CE2 PHE A 89 -5.694 24.343 -8.224 1.00 33.21 C ATOM 672 CZ PHE A 89 -5.127 25.140 -9.199 1.00 13.22 C ATOM 0 H PHE A 89 -4.470 26.931 -2.749 1.00 4.02 H new ATOM 0 HA PHE A 89 -5.627 27.945 -5.095 1.00 12.53 H new ATOM 0 HB2 PHE A 89 -3.575 26.528 -4.929 1.00 15.50 H new ATOM 0 HB3 PHE A 89 -4.570 25.157 -4.481 1.00 15.50 H new ATOM 0 HD1 PHE A 89 -3.607 27.404 -7.221 1.00 71.23 H new ATOM 0 HD2 PHE A 89 -5.959 24.023 -6.131 1.00 3.02 H new ATOM 0 HE1 PHE A 89 -3.931 26.866 -9.596 1.00 62.32 H new ATOM 0 HE2 PHE A 89 -6.280 23.481 -8.505 1.00 33.21 H new ATOM 0 HZ PHE A 89 -5.270 24.903 -10.243 1.00 13.22 H new ATOM 682 N THR A 90 -7.492 25.902 -3.451 1.00 61.04 N ATOM 683 CA THR A 90 -8.798 25.258 -3.399 1.00 32.04 C ATOM 684 C THR A 90 -9.849 26.193 -2.811 1.00 2.04 C ATOM 685 O THR A 90 -11.045 25.913 -2.869 1.00 54.33 O ATOM 686 CB THR A 90 -8.754 23.965 -2.563 1.00 65.53 C ATOM 687 OG1 THR A 90 -10.084 23.497 -2.313 1.00 65.43 O ATOM 688 CG2 THR A 90 -8.036 24.198 -1.242 1.00 60.14 C ATOM 0 H THR A 90 -7.007 25.944 -2.555 1.00 61.04 H new ATOM 0 HA THR A 90 -9.069 25.010 -4.425 1.00 32.04 H new ATOM 0 HB THR A 90 -8.205 23.212 -3.129 1.00 65.53 H new ATOM 0 HG1 THR A 90 -10.730 24.170 -2.614 1.00 65.43 H new ATOM 0 HG21 THR A 90 -8.018 23.271 -0.669 1.00 60.14 H new ATOM 0 HG22 THR A 90 -7.014 24.525 -1.436 1.00 60.14 H new ATOM 0 HG23 THR A 90 -8.561 24.965 -0.673 1.00 60.14 H new ATOM 696 N GLY A 91 -9.393 27.306 -2.244 1.00 12.22 N ATOM 697 CA GLY A 91 -10.308 28.266 -1.654 1.00 3.13 C ATOM 698 C GLY A 91 -10.726 29.346 -2.632 1.00 24.10 C ATOM 699 O GLY A 91 -11.169 30.421 -2.228 1.00 43.10 O ATOM 0 H GLY A 91 -8.407 27.560 -2.183 1.00 12.22 H new ATOM 0 HA2 GLY A 91 -11.194 27.744 -1.293 1.00 3.13 H new ATOM 0 HA3 GLY A 91 -9.836 28.728 -0.787 1.00 3.13 H new ATOM 703 N ARG A 92 -10.583 29.061 -3.922 1.00 70.42 N ATOM 704 CA ARG A 92 -10.946 30.017 -4.961 1.00 14.12 C ATOM 705 C ARG A 92 -12.036 29.449 -5.865 1.00 52.44 C ATOM 706 O ARG A 92 -12.872 30.188 -6.386 1.00 13.15 O ATOM 707 CB ARG A 92 -9.719 30.388 -5.795 1.00 25.15 C ATOM 708 CG ARG A 92 -9.019 29.190 -6.415 1.00 31.50 C ATOM 709 CD ARG A 92 -9.328 29.071 -7.899 1.00 43.43 C ATOM 710 NE ARG A 92 -8.405 29.857 -8.714 1.00 53.34 N ATOM 711 CZ ARG A 92 -8.260 29.693 -10.025 1.00 4.15 C ATOM 712 NH1 ARG A 92 -8.972 28.776 -10.664 1.00 54.45 N ATOM 713 NH2 ARG A 92 -7.400 30.447 -10.697 1.00 43.23 N ATOM 0 H ARG A 92 -10.218 28.175 -4.273 1.00 70.42 H new ATOM 0 HA ARG A 92 -11.331 30.914 -4.476 1.00 14.12 H new ATOM 0 HB2 ARG A 92 -10.022 31.071 -6.588 1.00 25.15 H new ATOM 0 HB3 ARG A 92 -9.011 30.926 -5.165 1.00 25.15 H new ATOM 0 HG2 ARG A 92 -7.942 29.283 -6.273 1.00 31.50 H new ATOM 0 HG3 ARG A 92 -9.331 28.280 -5.903 1.00 31.50 H new ATOM 0 HD2 ARG A 92 -9.274 28.024 -8.198 1.00 43.43 H new ATOM 0 HD3 ARG A 92 -10.349 29.404 -8.085 1.00 43.43 H new ATOM 0 HE ARG A 92 -7.841 30.570 -8.252 1.00 53.34 H new ATOM 0 HH11 ARG A 92 -9.633 28.194 -10.150 1.00 54.45 H new ATOM 0 HH12 ARG A 92 -8.859 28.652 -11.670 1.00 54.45 H new ATOM 0 HH21 ARG A 92 -6.850 31.153 -10.208 1.00 43.23 H new ATOM 0 HH22 ARG A 92 -7.289 30.321 -11.703 1.00 43.23 H new ATOM 727 N SER A 93 -12.020 28.133 -6.049 1.00 2.03 N ATOM 728 CA SER A 93 -13.004 27.467 -6.894 1.00 23.42 C ATOM 729 C SER A 93 -14.422 27.790 -6.435 1.00 52.41 C ATOM 730 O SER A 93 -15.368 27.743 -7.222 1.00 32.23 O ATOM 731 CB SER A 93 -12.782 25.953 -6.874 1.00 73.13 C ATOM 732 OG SER A 93 -13.711 25.291 -7.715 1.00 71.31 O ATOM 0 H SER A 93 -11.336 27.507 -5.624 1.00 2.03 H new ATOM 0 HA SER A 93 -12.879 27.833 -7.913 1.00 23.42 H new ATOM 0 HB2 SER A 93 -11.767 25.727 -7.199 1.00 73.13 H new ATOM 0 HB3 SER A 93 -12.880 25.581 -5.854 1.00 73.13 H new ATOM 0 HG SER A 93 -13.548 24.325 -7.686 1.00 71.31 H new ATOM 738 N LYS A 94 -14.563 28.120 -5.156 1.00 3.14 N ATOM 739 CA LYS A 94 -15.864 28.454 -4.589 1.00 72.34 C ATOM 740 C LYS A 94 -16.890 27.370 -4.907 1.00 43.12 C ATOM 741 O LYS A 94 -17.935 27.644 -5.497 1.00 52.31 O ATOM 742 CB LYS A 94 -16.348 29.802 -5.128 1.00 65.14 C ATOM 743 CG LYS A 94 -17.148 30.608 -4.120 1.00 40.44 C ATOM 744 CD LYS A 94 -17.517 31.977 -4.668 1.00 23.01 C ATOM 745 CE LYS A 94 -16.436 33.006 -4.371 1.00 72.41 C ATOM 746 NZ LYS A 94 -16.438 33.415 -2.939 1.00 71.42 N ATOM 0 H LYS A 94 -13.791 28.163 -4.491 1.00 3.14 H new ATOM 0 HA LYS A 94 -15.754 28.521 -3.507 1.00 72.34 H new ATOM 0 HB2 LYS A 94 -15.485 30.387 -5.446 1.00 65.14 H new ATOM 0 HB3 LYS A 94 -16.961 29.631 -6.013 1.00 65.14 H new ATOM 0 HG2 LYS A 94 -18.055 30.064 -3.855 1.00 40.44 H new ATOM 0 HG3 LYS A 94 -16.568 30.726 -3.204 1.00 40.44 H new ATOM 0 HD2 LYS A 94 -17.671 31.910 -5.745 1.00 23.01 H new ATOM 0 HD3 LYS A 94 -18.461 32.303 -4.231 1.00 23.01 H new ATOM 0 HE2 LYS A 94 -15.461 32.593 -4.629 1.00 72.41 H new ATOM 0 HE3 LYS A 94 -16.587 33.884 -5.000 1.00 72.41 H new ATOM 0 HZ1 LYS A 94 -15.862 34.273 -2.822 1.00 71.42 H new ATOM 0 HZ2 LYS A 94 -17.413 33.608 -2.635 1.00 71.42 H new ATOM 0 HZ3 LYS A 94 -16.040 32.649 -2.359 1.00 71.42 H new ATOM 760 N CYS A 95 -16.585 26.139 -4.511 1.00 64.25 N ATOM 761 CA CYS A 95 -17.480 25.014 -4.753 1.00 24.41 C ATOM 762 C CYS A 95 -18.435 24.817 -3.580 1.00 15.54 C ATOM 763 O CYS A 95 -18.575 23.711 -3.058 1.00 1.35 O ATOM 764 CB CYS A 95 -16.673 23.735 -4.987 1.00 73.34 C ATOM 765 SG CYS A 95 -17.536 22.486 -5.995 1.00 42.22 S ATOM 0 H CYS A 95 -15.724 25.895 -4.021 1.00 64.25 H new ATOM 0 HA CYS A 95 -18.067 25.234 -5.644 1.00 24.41 H new ATOM 0 HB2 CYS A 95 -15.734 23.995 -5.475 1.00 73.34 H new ATOM 0 HB3 CYS A 95 -16.420 23.296 -4.022 1.00 73.34 H new