USER MOD reduce.3.24.130724 H: found=0, std=0, add=619, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 617 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 CYS SG : rot -118:sc= 0.935 USER MOD Set 1.2: A 40 HIS : no HE2:sc=-0.00242 K(o=4.2,f=-9.2!) USER MOD Set 1.3: A 56 CYS SG : rot 120:sc= 1.82 USER MOD Set 1.4: A 59 CYS SG : rot -24:sc= 1.67 USER MOD Set 1.5: A 63 TYR OH : rot 180:sc= -0.188 USER MOD Set 2.1: A 4 GLN : amide:sc= -0.473 K(o=0.66,f=-11!) USER MOD Set 2.2: A 6 LYS NZ :NH3+ 145:sc= 1.13 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -155:sc= 1.26 (180deg=1.16) USER MOD Single : A 7 THR OG1 : rot 37:sc= 0.0657 USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-0.82,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -89:sc= 1.15 USER MOD Single : A 26 THR OG1 : rot 115:sc= 1.01 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 23:sc= 1.27 USER MOD Single : A 49 HIS : no HD1:sc= -0.36 X(o=-0.36,f=-0.017) USER MOD Single : A 51 THR OG1 : rot 123:sc= -1.14 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.639 K(o=0.64,f=-3.8!) USER MOD Single : A 67 SER OG : rot -23:sc= 0.0359 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=-0.001) USER MOD Single : A 76 HIS : no HD1:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 77 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 78 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 80 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.668 11.303 -8.178 1.00 0.00 N ATOM 2 CA MET A 1 10.888 12.117 -8.354 1.00 0.00 C ATOM 3 C MET A 1 11.739 11.553 -9.480 1.00 0.00 C ATOM 4 O MET A 1 11.952 10.344 -9.561 1.00 0.00 O ATOM 5 CB MET A 1 11.694 12.155 -7.052 1.00 0.00 C ATOM 6 CG MET A 1 12.922 13.047 -7.125 1.00 0.00 C ATOM 7 SD MET A 1 13.878 13.047 -5.593 1.00 0.00 S ATOM 8 CE MET A 1 15.204 14.178 -6.024 1.00 0.00 C ATOM 0 H1 MET A 1 8.922 11.885 -7.746 1.00 0.00 H new ATOM 0 H2 MET A 1 9.345 10.957 -9.104 1.00 0.00 H new ATOM 0 H3 MET A 1 9.877 10.493 -7.560 1.00 0.00 H new ATOM 0 HA MET A 1 10.593 13.134 -8.613 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.049 12.503 -6.245 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.005 11.142 -6.797 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.558 12.715 -7.945 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.612 14.066 -7.355 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.882 14.284 -5.177 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.752 13.786 -6.881 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.784 15.152 -6.276 1.00 0.00 H new ATOM 20 N ARG A 2 12.204 12.435 -10.358 1.00 0.00 N ATOM 21 CA ARG A 2 13.008 12.028 -11.501 1.00 0.00 C ATOM 22 C ARG A 2 14.388 11.534 -11.064 1.00 0.00 C ATOM 23 O ARG A 2 15.173 12.275 -10.470 1.00 0.00 O ATOM 24 CB ARG A 2 13.148 13.186 -12.505 1.00 0.00 C ATOM 25 CG ARG A 2 13.819 14.428 -11.937 1.00 0.00 C ATOM 26 CD ARG A 2 14.019 15.498 -12.996 1.00 0.00 C ATOM 27 NE ARG A 2 14.815 16.612 -12.488 1.00 0.00 N ATOM 28 CZ ARG A 2 14.926 17.794 -13.092 1.00 0.00 C ATOM 29 NH1 ARG A 2 14.295 18.030 -14.239 1.00 0.00 N ATOM 30 NH2 ARG A 2 15.680 18.738 -12.551 1.00 0.00 N ATOM 0 H ARG A 2 12.036 13.439 -10.298 1.00 0.00 H new ATOM 0 HA ARG A 2 12.494 11.201 -11.990 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.721 12.839 -13.365 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.157 13.457 -12.870 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.212 14.829 -11.125 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.784 14.156 -11.509 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.513 15.063 -13.865 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.049 15.866 -13.331 1.00 0.00 H new ATOM 0 HE ARG A 2 15.320 16.476 -11.612 1.00 0.00 H new ATOM 0 HH11 ARG A 2 13.720 17.303 -14.664 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.386 18.938 -14.694 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.172 18.558 -11.676 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.769 19.645 -13.009 1.00 0.00 H new ATOM 44 N ARG A 3 14.658 10.269 -11.340 1.00 0.00 N ATOM 45 CA ARG A 3 15.967 9.681 -11.094 1.00 0.00 C ATOM 46 C ARG A 3 16.059 8.353 -11.829 1.00 0.00 C ATOM 47 O ARG A 3 15.264 7.450 -11.570 1.00 0.00 O ATOM 48 CB ARG A 3 16.207 9.468 -9.597 1.00 0.00 C ATOM 49 CG ARG A 3 17.660 9.170 -9.263 1.00 0.00 C ATOM 50 CD ARG A 3 17.846 8.828 -7.796 1.00 0.00 C ATOM 51 NE ARG A 3 17.205 7.561 -7.443 1.00 0.00 N ATOM 52 CZ ARG A 3 17.730 6.670 -6.601 1.00 0.00 C ATOM 53 NH1 ARG A 3 18.903 6.907 -6.024 1.00 0.00 N ATOM 54 NH2 ARG A 3 17.081 5.540 -6.341 1.00 0.00 N ATOM 0 H ARG A 3 13.979 9.621 -11.740 1.00 0.00 H new ATOM 0 HA ARG A 3 16.733 10.365 -11.460 1.00 0.00 H new ATOM 0 HB2 ARG A 3 15.891 10.359 -9.054 1.00 0.00 H new ATOM 0 HB3 ARG A 3 15.584 8.644 -9.249 1.00 0.00 H new ATOM 0 HG2 ARG A 3 18.010 8.340 -9.876 1.00 0.00 H new ATOM 0 HG3 ARG A 3 18.275 10.034 -9.515 1.00 0.00 H new ATOM 0 HD2 ARG A 3 18.911 8.771 -7.569 1.00 0.00 H new ATOM 0 HD3 ARG A 3 17.431 9.627 -7.182 1.00 0.00 H new ATOM 0 HE ARG A 3 16.302 7.346 -7.866 1.00 0.00 H new ATOM 0 HH11 ARG A 3 19.404 7.772 -6.225 1.00 0.00 H new ATOM 0 HH12 ARG A 3 19.302 6.224 -5.380 1.00 0.00 H new ATOM 0 HH21 ARG A 3 16.182 5.354 -6.785 1.00 0.00 H new ATOM 0 HH22 ARG A 3 17.482 4.858 -5.697 1.00 0.00 H new ATOM 68 N GLN A 4 17.017 8.253 -12.745 1.00 0.00 N ATOM 69 CA GLN A 4 17.162 7.073 -13.596 1.00 0.00 C ATOM 70 C GLN A 4 15.866 6.818 -14.376 1.00 0.00 C ATOM 71 O GLN A 4 15.135 5.862 -14.106 1.00 0.00 O ATOM 72 CB GLN A 4 17.551 5.843 -12.759 1.00 0.00 C ATOM 73 CG GLN A 4 17.866 4.594 -13.582 1.00 0.00 C ATOM 74 CD GLN A 4 19.131 4.724 -14.414 1.00 0.00 C ATOM 75 OE1 GLN A 4 19.503 5.815 -14.850 1.00 0.00 O ATOM 76 NE2 GLN A 4 19.794 3.607 -14.656 1.00 0.00 N ATOM 0 H GLN A 4 17.711 8.980 -12.919 1.00 0.00 H new ATOM 0 HA GLN A 4 17.963 7.257 -14.312 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.421 6.092 -12.152 1.00 0.00 H new ATOM 0 HB3 GLN A 4 16.737 5.614 -12.071 1.00 0.00 H new ATOM 0 HG2 GLN A 4 17.967 3.741 -12.911 1.00 0.00 H new ATOM 0 HG3 GLN A 4 17.025 4.381 -14.243 1.00 0.00 H new ATOM 0 HE21 GLN A 4 19.456 2.722 -14.279 1.00 0.00 H new ATOM 0 HE22 GLN A 4 20.643 3.630 -15.220 1.00 0.00 H new ATOM 85 N PRO A 5 15.552 7.691 -15.350 1.00 0.00 N ATOM 86 CA PRO A 5 14.306 7.619 -16.109 1.00 0.00 C ATOM 87 C PRO A 5 14.315 6.505 -17.150 1.00 0.00 C ATOM 88 O PRO A 5 14.586 6.741 -18.329 1.00 0.00 O ATOM 89 CB PRO A 5 14.202 8.995 -16.791 1.00 0.00 C ATOM 90 CG PRO A 5 15.349 9.803 -16.266 1.00 0.00 C ATOM 91 CD PRO A 5 16.377 8.817 -15.796 1.00 0.00 C ATOM 0 HA PRO A 5 13.460 7.392 -15.461 1.00 0.00 H new ATOM 0 HB2 PRO A 5 14.257 8.898 -17.875 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.250 9.474 -16.561 1.00 0.00 H new ATOM 0 HG2 PRO A 5 15.757 10.450 -17.043 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.028 10.449 -15.449 1.00 0.00 H new ATOM 0 HD2 PRO A 5 17.059 8.529 -16.596 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.986 9.220 -14.987 1.00 0.00 H new ATOM 99 N LYS A 6 14.062 5.286 -16.701 1.00 0.00 N ATOM 100 CA LYS A 6 13.951 4.143 -17.592 1.00 0.00 C ATOM 101 C LYS A 6 12.636 3.415 -17.354 1.00 0.00 C ATOM 102 O LYS A 6 12.349 2.978 -16.238 1.00 0.00 O ATOM 103 CB LYS A 6 15.118 3.163 -17.405 1.00 0.00 C ATOM 104 CG LYS A 6 16.383 3.524 -18.172 1.00 0.00 C ATOM 105 CD LYS A 6 17.147 4.672 -17.537 1.00 0.00 C ATOM 106 CE LYS A 6 18.456 4.926 -18.268 1.00 0.00 C ATOM 107 NZ LYS A 6 19.291 5.955 -17.594 1.00 0.00 N ATOM 0 H LYS A 6 13.929 5.062 -15.715 1.00 0.00 H new ATOM 0 HA LYS A 6 13.983 4.522 -18.614 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.358 3.104 -16.343 1.00 0.00 H new ATOM 0 HB3 LYS A 6 14.793 2.170 -17.714 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.031 2.649 -18.228 1.00 0.00 H new ATOM 0 HG3 LYS A 6 16.119 3.791 -19.195 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.536 5.574 -17.555 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.349 4.444 -16.490 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.017 3.994 -18.337 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.243 5.246 -19.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.296 5.710 -17.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.114 6.884 -18.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.047 5.992 -16.584 1.00 0.00 H new ATOM 121 N THR A 7 11.830 3.308 -18.397 1.00 0.00 N ATOM 122 CA THR A 7 10.591 2.559 -18.324 1.00 0.00 C ATOM 123 C THR A 7 10.861 1.078 -18.560 1.00 0.00 C ATOM 124 O THR A 7 11.464 0.710 -19.569 1.00 0.00 O ATOM 125 CB THR A 7 9.567 3.075 -19.354 1.00 0.00 C ATOM 126 OG1 THR A 7 10.209 3.281 -20.618 1.00 0.00 O ATOM 127 CG2 THR A 7 8.932 4.374 -18.886 1.00 0.00 C ATOM 0 H THR A 7 12.014 3.732 -19.306 1.00 0.00 H new ATOM 0 HA THR A 7 10.172 2.696 -17.327 1.00 0.00 H new ATOM 0 HB THR A 7 8.783 2.326 -19.460 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.885 2.586 -20.759 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.214 4.717 -19.631 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.421 4.208 -17.938 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.706 5.130 -18.753 1.00 0.00 H new ATOM 135 N ARG A 8 10.440 0.244 -17.612 1.00 0.00 N ATOM 136 CA ARG A 8 10.636 -1.203 -17.715 1.00 0.00 C ATOM 137 C ARG A 8 10.051 -1.729 -19.022 1.00 0.00 C ATOM 138 O ARG A 8 10.775 -2.213 -19.892 1.00 0.00 O ATOM 139 CB ARG A 8 9.989 -1.931 -16.529 1.00 0.00 C ATOM 140 CG ARG A 8 10.518 -1.494 -15.173 1.00 0.00 C ATOM 141 CD ARG A 8 10.013 -2.393 -14.051 1.00 0.00 C ATOM 142 NE ARG A 8 8.551 -2.373 -13.921 1.00 0.00 N ATOM 143 CZ ARG A 8 7.862 -3.213 -13.142 1.00 0.00 C ATOM 144 NH1 ARG A 8 8.499 -4.140 -12.433 1.00 0.00 N ATOM 145 NH2 ARG A 8 6.538 -3.123 -13.073 1.00 0.00 N ATOM 0 H ARG A 8 9.961 0.544 -16.763 1.00 0.00 H new ATOM 0 HA ARG A 8 11.709 -1.396 -17.699 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.912 -1.766 -16.558 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.150 -3.003 -16.642 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.608 -1.507 -15.187 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.214 -0.465 -14.979 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.343 -3.416 -14.234 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.461 -2.077 -13.109 1.00 0.00 H new ATOM 0 HE ARG A 8 8.031 -1.678 -14.456 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.515 -4.211 -12.483 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.971 -4.780 -11.839 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.046 -2.412 -13.615 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.014 -3.765 -12.478 1.00 0.00 H new ATOM 159 N GLN A 9 8.736 -1.623 -19.150 1.00 0.00 N ATOM 160 CA GLN A 9 8.034 -2.051 -20.353 1.00 0.00 C ATOM 161 C GLN A 9 6.922 -1.056 -20.649 1.00 0.00 C ATOM 162 O GLN A 9 6.148 -0.721 -19.752 1.00 0.00 O ATOM 163 CB GLN A 9 7.427 -3.451 -20.166 1.00 0.00 C ATOM 164 CG GLN A 9 8.410 -4.506 -19.676 1.00 0.00 C ATOM 165 CD GLN A 9 7.763 -5.860 -19.458 1.00 0.00 C ATOM 166 OE1 GLN A 9 6.781 -6.190 -20.281 1.00 0.00 O flip ATOM 167 NE2 GLN A 9 8.160 -6.618 -18.571 1.00 0.00 N flip ATOM 0 H GLN A 9 8.127 -1.240 -18.427 1.00 0.00 H new ATOM 0 HA GLN A 9 8.742 -2.092 -21.181 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.602 -3.384 -19.456 1.00 0.00 H new ATOM 0 HB3 GLN A 9 7.004 -3.780 -21.115 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.218 -4.607 -20.401 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.860 -4.170 -18.742 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.920 -6.329 -17.955 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.729 -7.535 -18.453 1.00 0.00 H new ATOM 176 N GLU A 10 6.854 -0.563 -21.881 1.00 0.00 N ATOM 177 CA GLU A 10 5.780 0.345 -22.249 1.00 0.00 C ATOM 178 C GLU A 10 4.454 -0.404 -22.207 1.00 0.00 C ATOM 179 O GLU A 10 4.333 -1.517 -22.727 1.00 0.00 O ATOM 180 CB GLU A 10 6.024 0.994 -23.618 1.00 0.00 C ATOM 181 CG GLU A 10 6.207 0.020 -24.768 1.00 0.00 C ATOM 182 CD GLU A 10 6.279 0.735 -26.101 1.00 0.00 C ATOM 183 OE1 GLU A 10 5.211 1.021 -26.686 1.00 0.00 O ATOM 184 OE2 GLU A 10 7.400 1.033 -26.568 1.00 0.00 O ATOM 0 H GLU A 10 7.517 -0.773 -22.627 1.00 0.00 H new ATOM 0 HA GLU A 10 5.748 1.162 -21.528 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.184 1.649 -23.847 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.911 1.624 -23.551 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.119 -0.557 -24.615 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.379 -0.689 -24.780 1.00 0.00 H new ATOM 191 N SER A 11 3.476 0.200 -21.563 1.00 0.00 N ATOM 192 CA SER A 11 2.233 -0.478 -21.253 1.00 0.00 C ATOM 193 C SER A 11 1.314 -0.585 -22.470 1.00 0.00 C ATOM 194 O SER A 11 0.456 0.271 -22.696 1.00 0.00 O ATOM 195 CB SER A 11 1.522 0.242 -20.108 1.00 0.00 C ATOM 196 OG SER A 11 2.411 0.444 -19.022 1.00 0.00 O ATOM 0 H SER A 11 3.519 1.167 -21.242 1.00 0.00 H new ATOM 0 HA SER A 11 2.478 -1.495 -20.948 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.139 1.201 -20.456 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.664 -0.344 -19.779 1.00 0.00 H new ATOM 0 HG SER A 11 1.942 0.908 -18.297 1.00 0.00 H new ATOM 202 N ALA A 12 1.529 -1.624 -23.266 1.00 0.00 N ATOM 203 CA ALA A 12 0.624 -1.967 -24.351 1.00 0.00 C ATOM 204 C ALA A 12 -0.477 -2.863 -23.815 1.00 0.00 C ATOM 205 O ALA A 12 -0.277 -4.065 -23.615 1.00 0.00 O ATOM 206 CB ALA A 12 1.375 -2.651 -25.483 1.00 0.00 C ATOM 0 H ALA A 12 2.331 -2.248 -23.178 1.00 0.00 H new ATOM 0 HA ALA A 12 0.181 -1.056 -24.753 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.679 -2.899 -26.284 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.145 -1.981 -25.866 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.840 -3.564 -25.111 1.00 0.00 H new ATOM 212 N ARG A 13 -1.630 -2.267 -23.563 1.00 0.00 N ATOM 213 CA ARG A 13 -2.715 -2.950 -22.880 1.00 0.00 C ATOM 214 C ARG A 13 -3.356 -4.033 -23.734 1.00 0.00 C ATOM 215 O ARG A 13 -3.795 -3.791 -24.860 1.00 0.00 O ATOM 216 CB ARG A 13 -3.769 -1.942 -22.422 1.00 0.00 C ATOM 217 CG ARG A 13 -3.322 -1.108 -21.235 1.00 0.00 C ATOM 218 CD ARG A 13 -4.291 0.023 -20.939 1.00 0.00 C ATOM 219 NE ARG A 13 -4.199 1.101 -21.922 1.00 0.00 N ATOM 220 CZ ARG A 13 -4.446 2.377 -21.642 1.00 0.00 C ATOM 221 NH1 ARG A 13 -4.847 2.723 -20.423 1.00 0.00 N ATOM 222 NH2 ARG A 13 -4.302 3.308 -22.579 1.00 0.00 N ATOM 0 H ARG A 13 -1.839 -1.303 -23.824 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.283 -3.446 -22.011 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.014 -1.279 -23.252 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.683 -2.475 -22.160 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.231 -1.747 -20.357 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.333 -0.696 -21.433 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.309 -0.367 -20.925 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.088 0.422 -19.945 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.930 0.861 -22.876 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.965 2.010 -19.703 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.037 3.702 -20.207 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.001 3.045 -23.517 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.493 4.286 -22.360 1.00 0.00 H new ATOM 236 N MET A 14 -3.379 -5.234 -23.182 1.00 0.00 N ATOM 237 CA MET A 14 -4.104 -6.350 -23.766 1.00 0.00 C ATOM 238 C MET A 14 -5.500 -6.395 -23.148 1.00 0.00 C ATOM 239 O MET A 14 -5.730 -5.776 -22.110 1.00 0.00 O ATOM 240 CB MET A 14 -3.345 -7.663 -23.503 1.00 0.00 C ATOM 241 CG MET A 14 -4.033 -8.915 -24.035 1.00 0.00 C ATOM 242 SD MET A 14 -4.352 -8.831 -25.806 1.00 0.00 S ATOM 243 CE MET A 14 -5.138 -10.420 -26.077 1.00 0.00 C ATOM 0 H MET A 14 -2.894 -5.463 -22.314 1.00 0.00 H new ATOM 0 HA MET A 14 -4.190 -6.223 -24.845 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.355 -7.590 -23.953 1.00 0.00 H new ATOM 0 HB3 MET A 14 -3.200 -7.774 -22.428 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.411 -9.785 -23.822 1.00 0.00 H new ATOM 0 HG3 MET A 14 -4.975 -9.060 -23.506 1.00 0.00 H new ATOM 0 HE1 MET A 14 -5.398 -10.522 -27.131 1.00 0.00 H new ATOM 0 HE2 MET A 14 -4.452 -11.218 -25.793 1.00 0.00 H new ATOM 0 HE3 MET A 14 -6.042 -10.486 -25.472 1.00 0.00 H new ATOM 253 N SER A 15 -6.428 -7.094 -23.789 1.00 0.00 N ATOM 254 CA SER A 15 -7.775 -7.252 -23.249 1.00 0.00 C ATOM 255 C SER A 15 -7.752 -8.025 -21.930 1.00 0.00 C ATOM 256 O SER A 15 -7.825 -9.254 -21.913 1.00 0.00 O ATOM 257 CB SER A 15 -8.678 -7.966 -24.260 1.00 0.00 C ATOM 258 OG SER A 15 -8.761 -7.238 -25.474 1.00 0.00 O ATOM 0 H SER A 15 -6.274 -7.561 -24.683 1.00 0.00 H new ATOM 0 HA SER A 15 -8.176 -6.257 -23.056 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.289 -8.965 -24.457 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.675 -8.090 -23.838 1.00 0.00 H new ATOM 0 HG SER A 15 -9.342 -7.716 -26.103 1.00 0.00 H new ATOM 264 N ILE A 16 -7.599 -7.291 -20.837 1.00 0.00 N ATOM 265 CA ILE A 16 -7.635 -7.859 -19.494 1.00 0.00 C ATOM 266 C ILE A 16 -8.503 -6.959 -18.619 1.00 0.00 C ATOM 267 O ILE A 16 -8.836 -5.841 -19.019 1.00 0.00 O ATOM 268 CB ILE A 16 -6.215 -7.958 -18.869 1.00 0.00 C ATOM 269 CG1 ILE A 16 -5.180 -8.368 -19.922 1.00 0.00 C ATOM 270 CG2 ILE A 16 -6.203 -8.954 -17.715 1.00 0.00 C ATOM 271 CD1 ILE A 16 -3.749 -8.368 -19.415 1.00 0.00 C ATOM 0 H ILE A 16 -7.446 -6.283 -20.855 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.042 -8.868 -19.554 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.950 -6.972 -18.487 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.425 -9.365 -20.288 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -5.253 -7.690 -20.772 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.200 -9.008 -17.292 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.904 -8.629 -16.946 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.496 -9.938 -18.081 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.078 -8.669 -20.219 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.483 -7.367 -19.076 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.657 -9.068 -18.585 1.00 0.00 H new ATOM 283 N GLU A 17 -8.864 -7.430 -17.441 1.00 0.00 N ATOM 284 CA GLU A 17 -9.713 -6.657 -16.548 1.00 0.00 C ATOM 285 C GLU A 17 -8.854 -5.845 -15.585 1.00 0.00 C ATOM 286 O GLU A 17 -7.834 -6.328 -15.096 1.00 0.00 O ATOM 287 CB GLU A 17 -10.654 -7.582 -15.771 1.00 0.00 C ATOM 288 CG GLU A 17 -11.780 -6.849 -15.065 1.00 0.00 C ATOM 289 CD GLU A 17 -12.682 -7.782 -14.286 1.00 0.00 C ATOM 290 OE1 GLU A 17 -13.229 -8.732 -14.887 1.00 0.00 O ATOM 291 OE2 GLU A 17 -12.859 -7.563 -13.071 1.00 0.00 O ATOM 0 H GLU A 17 -8.585 -8.342 -17.078 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.317 -5.973 -17.144 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.082 -8.312 -16.458 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.076 -8.139 -15.034 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -11.357 -6.108 -14.387 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.373 -6.306 -15.801 1.00 0.00 H new ATOM 298 N ALA A 18 -9.263 -4.610 -15.330 1.00 0.00 N ATOM 299 CA ALA A 18 -8.525 -3.731 -14.437 1.00 0.00 C ATOM 300 C ALA A 18 -8.734 -4.144 -12.985 1.00 0.00 C ATOM 301 O ALA A 18 -9.846 -4.512 -12.592 1.00 0.00 O ATOM 302 CB ALA A 18 -8.955 -2.285 -14.650 1.00 0.00 C ATOM 0 H ALA A 18 -10.104 -4.194 -15.730 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.462 -3.815 -14.665 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.396 -1.636 -13.976 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.756 -1.994 -15.682 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.021 -2.189 -14.445 1.00 0.00 H new ATOM 308 N PRO A 19 -7.664 -4.102 -12.176 1.00 0.00 N ATOM 309 CA PRO A 19 -7.722 -4.453 -10.752 1.00 0.00 C ATOM 310 C PRO A 19 -8.521 -3.445 -9.925 1.00 0.00 C ATOM 311 O PRO A 19 -8.980 -2.424 -10.442 1.00 0.00 O ATOM 312 CB PRO A 19 -6.249 -4.448 -10.313 1.00 0.00 C ATOM 313 CG PRO A 19 -5.456 -4.444 -11.574 1.00 0.00 C ATOM 314 CD PRO A 19 -6.302 -3.731 -12.584 1.00 0.00 C ATOM 0 HA PRO A 19 -8.225 -5.408 -10.600 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.024 -3.571 -9.705 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.017 -5.324 -9.707 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.502 -3.936 -11.434 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.232 -5.460 -11.899 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -6.149 -2.652 -12.553 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.080 -4.055 -13.601 1.00 0.00 H new ATOM 322 N GLU A 20 -8.683 -3.743 -8.641 1.00 0.00 N ATOM 323 CA GLU A 20 -9.420 -2.874 -7.730 1.00 0.00 C ATOM 324 C GLU A 20 -8.704 -1.535 -7.564 1.00 0.00 C ATOM 325 O GLU A 20 -7.542 -1.486 -7.151 1.00 0.00 O ATOM 326 CB GLU A 20 -9.589 -3.564 -6.371 1.00 0.00 C ATOM 327 CG GLU A 20 -10.367 -2.745 -5.350 1.00 0.00 C ATOM 328 CD GLU A 20 -11.799 -2.484 -5.768 1.00 0.00 C ATOM 329 OE1 GLU A 20 -12.669 -3.333 -5.496 1.00 0.00 O ATOM 330 OE2 GLU A 20 -12.067 -1.417 -6.355 1.00 0.00 O ATOM 0 H GLU A 20 -8.311 -4.586 -8.204 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.406 -2.681 -8.153 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.097 -4.517 -6.520 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.603 -3.789 -5.965 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.363 -3.268 -4.394 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.860 -1.793 -5.194 1.00 0.00 H new ATOM 337 N THR A 21 -9.396 -0.458 -7.906 1.00 0.00 N ATOM 338 CA THR A 21 -8.851 0.882 -7.771 1.00 0.00 C ATOM 339 C THR A 21 -8.965 1.343 -6.325 1.00 0.00 C ATOM 340 O THR A 21 -10.067 1.413 -5.775 1.00 0.00 O ATOM 341 CB THR A 21 -9.603 1.873 -8.678 1.00 0.00 C ATOM 342 OG1 THR A 21 -9.911 1.243 -9.931 1.00 0.00 O ATOM 343 CG2 THR A 21 -8.773 3.122 -8.931 1.00 0.00 C ATOM 0 H THR A 21 -10.344 -0.489 -8.282 1.00 0.00 H new ATOM 0 HA THR A 21 -7.803 0.855 -8.070 1.00 0.00 H new ATOM 0 HB THR A 21 -10.523 2.166 -8.173 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.391 1.875 -10.506 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.329 3.804 -9.574 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.557 3.613 -7.982 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.838 2.845 -9.418 1.00 0.00 H new ATOM 351 N VAL A 22 -7.835 1.655 -5.710 1.00 0.00 N ATOM 352 CA VAL A 22 -7.826 2.007 -4.299 1.00 0.00 C ATOM 353 C VAL A 22 -7.592 3.498 -4.112 1.00 0.00 C ATOM 354 O VAL A 22 -6.656 4.066 -4.673 1.00 0.00 O ATOM 355 CB VAL A 22 -6.754 1.211 -3.520 1.00 0.00 C ATOM 356 CG1 VAL A 22 -6.803 1.543 -2.034 1.00 0.00 C ATOM 357 CG2 VAL A 22 -6.935 -0.284 -3.740 1.00 0.00 C ATOM 0 H VAL A 22 -6.920 1.672 -6.161 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.806 1.747 -3.899 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.774 1.500 -3.899 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.039 0.970 -1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.619 2.608 -1.893 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.786 1.288 -1.637 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.172 -0.829 -3.184 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.923 -0.586 -3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.840 -0.510 -4.802 1.00 0.00 H new ATOM 367 N VAL A 23 -8.458 4.118 -3.328 1.00 0.00 N ATOM 368 CA VAL A 23 -8.334 5.531 -2.995 1.00 0.00 C ATOM 369 C VAL A 23 -7.780 5.680 -1.582 1.00 0.00 C ATOM 370 O VAL A 23 -8.332 5.128 -0.627 1.00 0.00 O ATOM 371 CB VAL A 23 -9.696 6.257 -3.101 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.549 7.739 -2.797 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.305 6.050 -4.481 1.00 0.00 C ATOM 0 H VAL A 23 -9.265 3.660 -2.905 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.650 5.988 -3.710 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.368 5.827 -2.358 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.521 8.225 -2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.163 7.866 -1.786 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.857 8.189 -3.509 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.263 6.568 -4.537 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.632 6.449 -5.239 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.457 4.985 -4.655 1.00 0.00 H new ATOM 383 N VAL A 24 -6.689 6.417 -1.452 1.00 0.00 N ATOM 384 CA VAL A 24 -5.993 6.530 -0.176 1.00 0.00 C ATOM 385 C VAL A 24 -5.969 7.963 0.336 1.00 0.00 C ATOM 386 O VAL A 24 -5.949 8.920 -0.442 1.00 0.00 O ATOM 387 CB VAL A 24 -4.546 6.001 -0.265 1.00 0.00 C ATOM 388 CG1 VAL A 24 -4.544 4.500 -0.517 1.00 0.00 C ATOM 389 CG2 VAL A 24 -3.769 6.729 -1.355 1.00 0.00 C ATOM 0 H VAL A 24 -6.264 6.947 -2.213 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.554 5.915 0.528 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.052 6.193 0.688 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.516 4.143 -0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.057 3.993 0.300 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.057 4.288 -1.455 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.752 6.339 -1.399 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.259 6.574 -2.316 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.739 7.795 -1.130 1.00 0.00 H new ATOM 399 N SER A 25 -5.991 8.092 1.653 1.00 0.00 N ATOM 400 CA SER A 25 -5.890 9.380 2.303 1.00 0.00 C ATOM 401 C SER A 25 -4.471 9.598 2.815 1.00 0.00 C ATOM 402 O SER A 25 -4.036 10.732 3.022 1.00 0.00 O ATOM 403 CB SER A 25 -6.876 9.416 3.463 1.00 0.00 C ATOM 404 OG SER A 25 -8.165 9.008 3.037 1.00 0.00 O ATOM 0 H SER A 25 -6.079 7.306 2.297 1.00 0.00 H new ATOM 0 HA SER A 25 -6.124 10.173 1.593 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.528 8.763 4.263 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.925 10.424 3.874 1.00 0.00 H new ATOM 0 HG SER A 25 -8.668 9.788 2.722 1.00 0.00 H new ATOM 410 N THR A 26 -3.757 8.496 2.999 1.00 0.00 N ATOM 411 CA THR A 26 -2.422 8.530 3.570 1.00 0.00 C ATOM 412 C THR A 26 -1.366 8.689 2.483 1.00 0.00 C ATOM 413 O THR A 26 -1.609 8.373 1.318 1.00 0.00 O ATOM 414 CB THR A 26 -2.145 7.246 4.376 1.00 0.00 C ATOM 415 OG1 THR A 26 -2.503 6.094 3.599 1.00 0.00 O ATOM 416 CG2 THR A 26 -2.931 7.245 5.681 1.00 0.00 C ATOM 0 H THR A 26 -4.086 7.561 2.758 1.00 0.00 H new ATOM 0 HA THR A 26 -2.369 9.390 4.237 1.00 0.00 H new ATOM 0 HB THR A 26 -1.081 7.213 4.610 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.700 5.566 3.407 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.719 6.329 6.233 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.639 8.106 6.282 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.998 7.299 5.463 1.00 0.00 H new ATOM 424 N TRP A 27 -0.198 9.188 2.866 1.00 0.00 N ATOM 425 CA TRP A 27 0.895 9.363 1.927 1.00 0.00 C ATOM 426 C TRP A 27 1.718 8.089 1.807 1.00 0.00 C ATOM 427 O TRP A 27 2.549 7.952 0.907 1.00 0.00 O ATOM 428 CB TRP A 27 1.781 10.529 2.362 1.00 0.00 C ATOM 429 CG TRP A 27 1.076 11.851 2.313 1.00 0.00 C ATOM 430 CD1 TRP A 27 0.803 12.676 3.365 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.543 12.492 1.149 1.00 0.00 C ATOM 432 NE1 TRP A 27 0.140 13.797 2.925 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.035 13.705 1.569 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.499 12.161 -0.210 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -0.648 14.586 0.680 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.112 13.036 -1.089 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.678 14.236 -0.641 1.00 0.00 C ATOM 0 H TRP A 27 0.014 9.478 3.821 1.00 0.00 H new ATOM 0 HA TRP A 27 0.472 9.587 0.947 1.00 0.00 H new ATOM 0 HB2 TRP A 27 2.135 10.350 3.377 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.661 10.569 1.720 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.069 12.477 4.393 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.171 14.571 3.512 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.934 11.239 -0.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.084 15.513 1.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.153 12.790 -2.140 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.148 14.898 -1.353 1.00 0.00 H new ATOM 448 N LYS A 28 1.493 7.162 2.727 1.00 0.00 N ATOM 449 CA LYS A 28 2.137 5.858 2.680 1.00 0.00 C ATOM 450 C LYS A 28 1.079 4.769 2.615 1.00 0.00 C ATOM 451 O LYS A 28 0.015 4.890 3.227 1.00 0.00 O ATOM 452 CB LYS A 28 3.037 5.640 3.901 1.00 0.00 C ATOM 453 CG LYS A 28 4.152 6.665 4.038 1.00 0.00 C ATOM 454 CD LYS A 28 5.118 6.298 5.156 1.00 0.00 C ATOM 455 CE LYS A 28 5.894 5.031 4.829 1.00 0.00 C ATOM 456 NZ LYS A 28 6.883 4.691 5.883 1.00 0.00 N ATOM 0 H LYS A 28 0.865 7.291 3.520 1.00 0.00 H new ATOM 0 HA LYS A 28 2.762 5.816 1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.423 5.664 4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.477 4.645 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.696 6.739 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.722 7.647 4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.814 7.120 5.321 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.565 6.158 6.085 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.197 4.202 4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.409 5.158 3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.388 3.821 5.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.565 5.470 5.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.390 4.543 6.787 1.00 0.00 H new ATOM 470 N VAL A 29 1.361 3.717 1.858 1.00 0.00 N ATOM 471 CA VAL A 29 0.419 2.618 1.686 1.00 0.00 C ATOM 472 C VAL A 29 1.145 1.287 1.849 1.00 0.00 C ATOM 473 O VAL A 29 2.364 1.217 1.710 1.00 0.00 O ATOM 474 CB VAL A 29 -0.259 2.646 0.293 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.523 1.801 0.288 1.00 0.00 C ATOM 476 CG2 VAL A 29 -0.569 4.071 -0.153 1.00 0.00 C ATOM 0 H VAL A 29 2.238 3.601 1.351 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.354 2.732 2.446 1.00 0.00 H new ATOM 0 HB VAL A 29 0.447 2.220 -0.420 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.981 1.837 -0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.272 0.769 0.535 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.224 2.190 1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.044 4.050 -1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.242 4.539 0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.357 4.644 -0.210 1.00 0.00 H new ATOM 486 N ALA A 30 0.395 0.242 2.142 1.00 0.00 N ATOM 487 CA ALA A 30 0.954 -1.091 2.282 1.00 0.00 C ATOM 488 C ALA A 30 0.280 -2.042 1.306 1.00 0.00 C ATOM 489 O ALA A 30 -0.915 -2.310 1.417 1.00 0.00 O ATOM 490 CB ALA A 30 0.796 -1.589 3.711 1.00 0.00 C ATOM 0 H ALA A 30 -0.613 0.291 2.289 1.00 0.00 H new ATOM 0 HA ALA A 30 2.019 -1.051 2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.221 -2.589 3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.316 -0.914 4.391 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.262 -1.621 3.970 1.00 0.00 H new ATOM 496 N CYS A 31 1.041 -2.537 0.344 1.00 0.00 N ATOM 497 CA CYS A 31 0.498 -3.435 -0.658 1.00 0.00 C ATOM 498 C CYS A 31 0.813 -4.870 -0.293 1.00 0.00 C ATOM 499 O CYS A 31 1.958 -5.208 -0.006 1.00 0.00 O ATOM 500 CB CYS A 31 1.052 -3.104 -2.043 1.00 0.00 C ATOM 501 SG CYS A 31 0.357 -4.097 -3.382 1.00 0.00 S ATOM 0 H CYS A 31 2.034 -2.332 0.237 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.584 -3.306 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.865 -2.051 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.133 -3.240 -2.030 1.00 0.00 H new ATOM 0 HG CYS A 31 1.302 -4.793 -3.942 1.00 0.00 H new ATOM 507 N ASP A 32 -0.203 -5.707 -0.314 1.00 0.00 N ATOM 508 CA ASP A 32 -0.064 -7.090 0.133 1.00 0.00 C ATOM 509 C ASP A 32 -0.332 -8.049 -1.025 1.00 0.00 C ATOM 510 O ASP A 32 -0.628 -9.223 -0.830 1.00 0.00 O ATOM 511 CB ASP A 32 -1.034 -7.361 1.294 1.00 0.00 C ATOM 512 CG ASP A 32 -0.653 -8.580 2.121 1.00 0.00 C ATOM 513 OD1 ASP A 32 0.225 -8.448 3.001 1.00 0.00 O ATOM 514 OD2 ASP A 32 -1.248 -9.661 1.927 1.00 0.00 O ATOM 0 H ASP A 32 -1.139 -5.459 -0.635 1.00 0.00 H new ATOM 0 HA ASP A 32 0.956 -7.252 0.482 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.067 -6.486 1.943 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -2.039 -7.500 0.895 1.00 0.00 H new ATOM 519 N GLY A 33 -0.220 -7.540 -2.238 1.00 0.00 N ATOM 520 CA GLY A 33 -0.446 -8.366 -3.403 1.00 0.00 C ATOM 521 C GLY A 33 -1.281 -7.651 -4.436 1.00 0.00 C ATOM 522 O GLY A 33 -1.341 -6.423 -4.443 1.00 0.00 O ATOM 0 H GLY A 33 0.023 -6.570 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.511 -8.649 -3.840 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.945 -9.288 -3.105 1.00 0.00 H new ATOM 526 N GLY A 34 -1.941 -8.409 -5.291 1.00 0.00 N ATOM 527 CA GLY A 34 -2.772 -7.816 -6.312 1.00 0.00 C ATOM 528 C GLY A 34 -4.070 -8.567 -6.476 1.00 0.00 C ATOM 529 O GLY A 34 -4.474 -9.323 -5.590 1.00 0.00 O ATOM 0 H GLY A 34 -1.916 -9.429 -5.297 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.982 -6.778 -6.054 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.234 -7.807 -7.260 1.00 0.00 H new ATOM 533 N GLU A 35 -4.720 -8.368 -7.607 1.00 0.00 N ATOM 534 CA GLU A 35 -5.975 -9.043 -7.880 1.00 0.00 C ATOM 535 C GLU A 35 -5.740 -10.222 -8.811 1.00 0.00 C ATOM 536 O GLU A 35 -4.832 -10.192 -9.646 1.00 0.00 O ATOM 537 CB GLU A 35 -6.985 -8.076 -8.500 1.00 0.00 C ATOM 538 CG GLU A 35 -7.190 -6.802 -7.690 1.00 0.00 C ATOM 539 CD GLU A 35 -7.512 -7.081 -6.240 1.00 0.00 C ATOM 540 OE1 GLU A 35 -8.635 -7.539 -5.950 1.00 0.00 O ATOM 541 OE2 GLU A 35 -6.645 -6.831 -5.380 1.00 0.00 O ATOM 0 H GLU A 35 -4.401 -7.746 -8.350 1.00 0.00 H new ATOM 0 HA GLU A 35 -6.383 -9.409 -6.938 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -6.651 -7.809 -9.502 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -7.943 -8.585 -8.609 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.289 -6.191 -7.747 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.999 -6.221 -8.133 1.00 0.00 H new ATOM 548 N GLY A 36 -6.545 -11.261 -8.657 1.00 0.00 N ATOM 549 CA GLY A 36 -6.410 -12.431 -9.500 1.00 0.00 C ATOM 550 C GLY A 36 -5.144 -13.208 -9.214 1.00 0.00 C ATOM 551 O GLY A 36 -4.970 -13.754 -8.125 1.00 0.00 O ATOM 0 H GLY A 36 -7.290 -11.316 -7.963 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.272 -13.081 -9.354 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.416 -12.124 -10.546 1.00 0.00 H new ATOM 555 N ALA A 37 -4.254 -13.237 -10.189 1.00 0.00 N ATOM 556 CA ALA A 37 -3.012 -13.991 -10.081 1.00 0.00 C ATOM 557 C ALA A 37 -1.919 -13.191 -9.381 1.00 0.00 C ATOM 558 O ALA A 37 -0.923 -13.757 -8.932 1.00 0.00 O ATOM 559 CB ALA A 37 -2.542 -14.421 -11.462 1.00 0.00 C ATOM 0 H ALA A 37 -4.367 -12.743 -11.074 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.213 -14.873 -9.473 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.613 -14.984 -11.371 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.303 -15.049 -11.926 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.373 -13.539 -12.080 1.00 0.00 H new ATOM 565 N LEU A 38 -2.107 -11.881 -9.280 1.00 0.00 N ATOM 566 CA LEU A 38 -1.100 -11.015 -8.675 1.00 0.00 C ATOM 567 C LEU A 38 -1.044 -11.228 -7.165 1.00 0.00 C ATOM 568 O LEU A 38 -2.074 -11.217 -6.488 1.00 0.00 O ATOM 569 CB LEU A 38 -1.405 -9.548 -8.985 1.00 0.00 C ATOM 570 CG LEU A 38 -1.407 -9.172 -10.469 1.00 0.00 C ATOM 571 CD1 LEU A 38 -1.813 -7.717 -10.649 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.039 -9.431 -11.086 1.00 0.00 C ATOM 0 H LEU A 38 -2.943 -11.396 -9.607 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.129 -11.272 -9.099 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.380 -9.302 -8.565 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.671 -8.927 -8.472 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.137 -9.796 -10.984 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.809 -7.467 -11.710 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.814 -7.566 -10.244 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.108 -7.075 -10.122 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.058 -9.158 -12.141 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.712 -8.833 -10.570 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.210 -10.488 -10.989 1.00 0.00 H new ATOM 584 N GLY A 39 0.158 -11.424 -6.641 1.00 0.00 N ATOM 585 CA GLY A 39 0.324 -11.644 -5.219 1.00 0.00 C ATOM 586 C GLY A 39 1.769 -11.519 -4.786 1.00 0.00 C ATOM 587 O GLY A 39 2.676 -11.882 -5.537 1.00 0.00 O ATOM 0 H GLY A 39 1.025 -11.434 -7.179 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.282 -10.924 -4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.046 -12.636 -4.961 1.00 0.00 H new ATOM 591 N HIS A 40 1.983 -11.007 -3.581 1.00 0.00 N ATOM 592 CA HIS A 40 3.328 -10.802 -3.057 1.00 0.00 C ATOM 593 C HIS A 40 3.268 -10.446 -1.571 1.00 0.00 C ATOM 594 O HIS A 40 2.202 -10.104 -1.062 1.00 0.00 O ATOM 595 CB HIS A 40 4.061 -9.698 -3.844 1.00 0.00 C ATOM 596 CG HIS A 40 3.432 -8.337 -3.757 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.578 -7.496 -2.679 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.666 -7.665 -4.652 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.916 -6.369 -2.936 1.00 0.00 C ATOM 600 NE2 HIS A 40 2.343 -6.414 -4.126 1.00 0.00 N ATOM 0 H HIS A 40 1.238 -10.724 -2.944 1.00 0.00 H new ATOM 0 HA HIS A 40 3.886 -11.731 -3.174 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.086 -9.632 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.113 -9.992 -4.892 1.00 0.00 H new ATOM 0 HD1 HIS A 40 4.103 -7.700 -1.829 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.356 -8.038 -5.617 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.855 -5.529 -2.260 1.00 0.00 H new ATOM 608 N PRO A 41 4.404 -10.551 -0.858 1.00 0.00 N ATOM 609 CA PRO A 41 4.512 -10.125 0.544 1.00 0.00 C ATOM 610 C PRO A 41 4.233 -8.635 0.704 1.00 0.00 C ATOM 611 O PRO A 41 4.446 -7.856 -0.226 1.00 0.00 O ATOM 612 CB PRO A 41 5.969 -10.433 0.910 1.00 0.00 C ATOM 613 CG PRO A 41 6.412 -11.441 -0.090 1.00 0.00 C ATOM 614 CD PRO A 41 5.671 -11.114 -1.351 1.00 0.00 C ATOM 0 HA PRO A 41 3.788 -10.633 1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.585 -9.535 0.865 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.047 -10.823 1.925 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.490 -11.391 -0.245 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.185 -12.453 0.247 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.218 -10.399 -1.966 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.507 -12.001 -1.963 1.00 0.00 H new ATOM 622 N ARG A 42 3.768 -8.245 1.880 1.00 0.00 N ATOM 623 CA ARG A 42 3.364 -6.867 2.121 1.00 0.00 C ATOM 624 C ARG A 42 4.542 -5.905 1.990 1.00 0.00 C ATOM 625 O ARG A 42 5.555 -6.042 2.676 1.00 0.00 O ATOM 626 CB ARG A 42 2.723 -6.736 3.500 1.00 0.00 C ATOM 627 CG ARG A 42 2.022 -5.404 3.717 1.00 0.00 C ATOM 628 CD ARG A 42 1.156 -5.433 4.964 1.00 0.00 C ATOM 629 NE ARG A 42 0.232 -6.567 4.946 1.00 0.00 N ATOM 630 CZ ARG A 42 -0.656 -6.821 5.898 1.00 0.00 C ATOM 631 NH1 ARG A 42 -0.820 -5.970 6.905 1.00 0.00 N ATOM 632 NH2 ARG A 42 -1.400 -7.918 5.829 1.00 0.00 N ATOM 0 H ARG A 42 3.660 -8.863 2.684 1.00 0.00 H new ATOM 0 HA ARG A 42 2.631 -6.598 1.361 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.003 -7.543 3.636 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.491 -6.862 4.263 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.764 -4.610 3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.406 -5.169 2.849 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.791 -5.493 5.848 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.592 -4.503 5.039 1.00 0.00 H new ATOM 0 HE ARG A 42 0.273 -7.203 4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.262 -5.117 6.948 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.504 -6.169 7.635 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -1.288 -8.562 5.046 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.084 -8.117 6.559 1.00 0.00 H new ATOM 646 N VAL A 43 4.399 -4.939 1.095 1.00 0.00 N ATOM 647 CA VAL A 43 5.430 -3.941 0.869 1.00 0.00 C ATOM 648 C VAL A 43 4.916 -2.556 1.231 1.00 0.00 C ATOM 649 O VAL A 43 3.710 -2.328 1.332 1.00 0.00 O ATOM 650 CB VAL A 43 5.918 -3.951 -0.599 1.00 0.00 C ATOM 651 CG1 VAL A 43 4.810 -3.529 -1.557 1.00 0.00 C ATOM 652 CG2 VAL A 43 7.169 -3.094 -0.787 1.00 0.00 C ATOM 0 H VAL A 43 3.571 -4.826 0.510 1.00 0.00 H new ATOM 0 HA VAL A 43 6.275 -4.192 1.510 1.00 0.00 H new ATOM 0 HB VAL A 43 6.190 -4.979 -0.839 1.00 0.00 H new ATOM 0 HG11 VAL A 43 5.187 -3.547 -2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.970 -4.218 -1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.480 -2.520 -1.310 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.479 -3.128 -1.831 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.950 -2.064 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.971 -3.478 -0.157 1.00 0.00 H new ATOM 662 N TRP A 44 5.841 -1.646 1.398 1.00 0.00 N ATOM 663 CA TRP A 44 5.527 -0.293 1.797 1.00 0.00 C ATOM 664 C TRP A 44 5.692 0.671 0.629 1.00 0.00 C ATOM 665 O TRP A 44 6.805 0.923 0.173 1.00 0.00 O ATOM 666 CB TRP A 44 6.428 0.128 2.953 1.00 0.00 C ATOM 667 CG TRP A 44 6.065 -0.515 4.258 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.703 -1.557 4.868 1.00 0.00 C ATOM 669 CD2 TRP A 44 4.968 -0.163 5.110 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.078 -1.864 6.052 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.010 -1.024 6.221 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.956 0.801 5.044 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.077 -0.955 7.253 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.034 0.871 6.070 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.100 0.000 7.162 1.00 0.00 C ATOM 0 H TRP A 44 6.837 -1.820 1.261 1.00 0.00 H new ATOM 0 HA TRP A 44 4.487 -0.262 2.120 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.460 -0.122 2.708 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.380 1.211 3.065 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.572 -2.065 4.477 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.363 -2.598 6.700 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.897 1.479 4.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.123 -1.630 8.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.249 1.611 6.028 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.366 0.082 7.950 1.00 0.00 H new ATOM 686 N LEU A 45 4.578 1.203 0.152 1.00 0.00 N ATOM 687 CA LEU A 45 4.582 2.146 -0.951 1.00 0.00 C ATOM 688 C LEU A 45 4.285 3.551 -0.442 1.00 0.00 C ATOM 689 O LEU A 45 3.938 3.737 0.729 1.00 0.00 O ATOM 690 CB LEU A 45 3.544 1.733 -1.994 1.00 0.00 C ATOM 691 CG LEU A 45 3.812 0.395 -2.689 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.699 0.071 -3.670 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.157 0.419 -3.399 1.00 0.00 C ATOM 0 H LEU A 45 3.649 0.993 0.518 1.00 0.00 H new ATOM 0 HA LEU A 45 5.569 2.144 -1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.568 1.684 -1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.486 2.513 -2.753 1.00 0.00 H new ATOM 0 HG LEU A 45 3.839 -0.385 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.907 -0.883 -4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.751 0.008 -3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.639 0.855 -4.425 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.328 -0.541 -3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.159 1.211 -4.147 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.949 0.604 -2.673 1.00 0.00 H new ATOM 705 N SER A 46 4.432 4.536 -1.313 1.00 0.00 N ATOM 706 CA SER A 46 4.146 5.912 -0.953 1.00 0.00 C ATOM 707 C SER A 46 3.521 6.651 -2.132 1.00 0.00 C ATOM 708 O SER A 46 3.800 6.337 -3.292 1.00 0.00 O ATOM 709 CB SER A 46 5.428 6.617 -0.490 1.00 0.00 C ATOM 710 OG SER A 46 5.146 7.892 0.067 1.00 0.00 O ATOM 0 H SER A 46 4.748 4.407 -2.274 1.00 0.00 H new ATOM 0 HA SER A 46 3.433 5.917 -0.129 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.937 6.000 0.250 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.108 6.729 -1.334 1.00 0.00 H new ATOM 0 HG SER A 46 4.214 7.918 0.368 1.00 0.00 H new ATOM 716 N ILE A 47 2.657 7.607 -1.822 1.00 0.00 N ATOM 717 CA ILE A 47 2.004 8.419 -2.837 1.00 0.00 C ATOM 718 C ILE A 47 2.865 9.629 -3.185 1.00 0.00 C ATOM 719 O ILE A 47 3.127 10.481 -2.332 1.00 0.00 O ATOM 720 CB ILE A 47 0.610 8.898 -2.364 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.298 7.702 -2.064 1.00 0.00 C ATOM 722 CG2 ILE A 47 -0.036 9.804 -3.404 1.00 0.00 C ATOM 723 CD1 ILE A 47 -0.600 6.841 -3.273 1.00 0.00 C ATOM 0 H ILE A 47 2.390 7.840 -0.865 1.00 0.00 H new ATOM 0 HA ILE A 47 1.875 7.797 -3.723 1.00 0.00 H new ATOM 0 HB ILE A 47 0.745 9.472 -1.447 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.172 7.084 -1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.237 8.067 -1.647 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.014 10.127 -3.048 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.596 10.676 -3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.153 9.258 -4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.248 6.015 -2.979 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.100 7.442 -4.032 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.331 6.445 -3.679 1.00 0.00 H new ATOM 735 N PRO A 48 3.336 9.707 -4.437 1.00 0.00 N ATOM 736 CA PRO A 48 4.134 10.838 -4.907 1.00 0.00 C ATOM 737 C PRO A 48 3.337 12.139 -4.870 1.00 0.00 C ATOM 738 O PRO A 48 2.244 12.227 -5.431 1.00 0.00 O ATOM 739 CB PRO A 48 4.496 10.460 -6.350 1.00 0.00 C ATOM 740 CG PRO A 48 4.264 8.990 -6.437 1.00 0.00 C ATOM 741 CD PRO A 48 3.138 8.700 -5.491 1.00 0.00 C ATOM 0 HA PRO A 48 5.009 11.014 -4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.876 11.000 -7.066 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.533 10.709 -6.574 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.007 8.694 -7.454 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.160 8.435 -6.160 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.166 8.804 -5.974 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.191 7.685 -5.097 1.00 0.00 H new ATOM 749 N HIS A 49 3.894 13.150 -4.218 1.00 0.00 N ATOM 750 CA HIS A 49 3.201 14.421 -4.028 1.00 0.00 C ATOM 751 C HIS A 49 3.239 15.232 -5.319 1.00 0.00 C ATOM 752 O HIS A 49 2.480 16.186 -5.503 1.00 0.00 O ATOM 753 CB HIS A 49 3.851 15.222 -2.892 1.00 0.00 C ATOM 754 CG HIS A 49 3.948 14.485 -1.585 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.304 14.889 -0.437 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.650 13.376 -1.244 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.604 14.064 0.548 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.416 13.135 0.085 1.00 0.00 N ATOM 0 H HIS A 49 4.828 13.116 -3.809 1.00 0.00 H new ATOM 0 HA HIS A 49 2.164 14.215 -3.763 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.853 15.520 -3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 49 3.280 16.137 -2.737 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.278 12.790 -1.899 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.244 14.138 1.564 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.806 12.364 0.626 1.00 0.00 H new ATOM 767 N GLU A 50 4.139 14.838 -6.207 1.00 0.00 N ATOM 768 CA GLU A 50 4.307 15.501 -7.489 1.00 0.00 C ATOM 769 C GLU A 50 3.251 15.044 -8.496 1.00 0.00 C ATOM 770 O GLU A 50 3.081 15.668 -9.542 1.00 0.00 O ATOM 771 CB GLU A 50 5.714 15.244 -8.052 1.00 0.00 C ATOM 772 CG GLU A 50 6.112 13.772 -8.097 1.00 0.00 C ATOM 773 CD GLU A 50 6.859 13.321 -6.852 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.260 13.306 -5.755 1.00 0.00 O ATOM 775 OE2 GLU A 50 8.054 12.984 -6.965 1.00 0.00 O ATOM 0 H GLU A 50 4.771 14.052 -6.059 1.00 0.00 H new ATOM 0 HA GLU A 50 4.180 16.571 -7.324 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.770 15.655 -9.060 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.440 15.786 -7.446 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.216 13.163 -8.218 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.737 13.597 -8.973 1.00 0.00 H new ATOM 782 N THR A 51 2.546 13.961 -8.186 1.00 0.00 N ATOM 783 CA THR A 51 1.527 13.442 -9.091 1.00 0.00 C ATOM 784 C THR A 51 0.178 13.292 -8.389 1.00 0.00 C ATOM 785 O THR A 51 -0.832 13.818 -8.853 1.00 0.00 O ATOM 786 CB THR A 51 1.947 12.085 -9.691 1.00 0.00 C ATOM 787 OG1 THR A 51 2.379 11.199 -8.650 1.00 0.00 O ATOM 788 CG2 THR A 51 3.067 12.262 -10.705 1.00 0.00 C ATOM 0 H THR A 51 2.660 13.430 -7.323 1.00 0.00 H new ATOM 0 HA THR A 51 1.424 14.168 -9.897 1.00 0.00 H new ATOM 0 HB THR A 51 1.082 11.657 -10.198 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.841 10.380 -8.673 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.345 11.290 -11.113 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.728 12.911 -11.512 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.932 12.711 -10.217 1.00 0.00 H new ATOM 796 N GLY A 52 0.170 12.585 -7.267 1.00 0.00 N ATOM 797 CA GLY A 52 -1.066 12.370 -6.538 1.00 0.00 C ATOM 798 C GLY A 52 -1.610 10.965 -6.714 1.00 0.00 C ATOM 799 O GLY A 52 -2.732 10.670 -6.301 1.00 0.00 O ATOM 0 H GLY A 52 0.996 12.157 -6.848 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.896 12.560 -5.478 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.812 13.089 -6.875 1.00 0.00 H new ATOM 803 N PHE A 53 -0.812 10.103 -7.326 1.00 0.00 N ATOM 804 CA PHE A 53 -1.200 8.718 -7.549 1.00 0.00 C ATOM 805 C PHE A 53 0.038 7.857 -7.753 1.00 0.00 C ATOM 806 O PHE A 53 1.093 8.368 -8.133 1.00 0.00 O ATOM 807 CB PHE A 53 -2.131 8.606 -8.764 1.00 0.00 C ATOM 808 CG PHE A 53 -1.525 9.078 -10.064 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.572 10.419 -10.425 1.00 0.00 C ATOM 810 CD2 PHE A 53 -0.915 8.179 -10.927 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.023 10.852 -11.618 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.365 8.607 -12.121 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.418 9.943 -12.466 1.00 0.00 C ATOM 0 H PHE A 53 0.115 10.341 -7.679 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.738 8.362 -6.671 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.436 7.566 -8.877 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.034 9.184 -8.568 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.043 11.132 -9.765 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.869 7.133 -10.663 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.067 11.897 -11.887 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.106 7.896 -12.784 1.00 0.00 H new ATOM 0 HZ PHE A 53 0.013 10.278 -13.398 1.00 0.00 H new ATOM 823 N VAL A 54 -0.082 6.561 -7.499 1.00 0.00 N ATOM 824 CA VAL A 54 1.039 5.649 -7.680 1.00 0.00 C ATOM 825 C VAL A 54 0.580 4.336 -8.313 1.00 0.00 C ATOM 826 O VAL A 54 -0.547 3.880 -8.088 1.00 0.00 O ATOM 827 CB VAL A 54 1.765 5.362 -6.339 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.907 4.513 -5.411 1.00 0.00 C ATOM 829 CG2 VAL A 54 3.111 4.699 -6.582 1.00 0.00 C ATOM 0 H VAL A 54 -0.940 6.119 -7.169 1.00 0.00 H new ATOM 0 HA VAL A 54 1.744 6.138 -8.352 1.00 0.00 H new ATOM 0 HB VAL A 54 1.938 6.320 -5.848 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.446 4.331 -4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.023 5.038 -5.194 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.683 3.561 -5.892 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.600 4.508 -5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.962 3.756 -7.108 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.737 5.357 -7.185 1.00 0.00 H new ATOM 839 N GLU A 55 1.451 3.751 -9.121 1.00 0.00 N ATOM 840 CA GLU A 55 1.180 2.474 -9.760 1.00 0.00 C ATOM 841 C GLU A 55 2.214 1.457 -9.289 1.00 0.00 C ATOM 842 O GLU A 55 3.415 1.711 -9.361 1.00 0.00 O ATOM 843 CB GLU A 55 1.219 2.630 -11.285 1.00 0.00 C ATOM 844 CG GLU A 55 0.299 3.729 -11.796 1.00 0.00 C ATOM 845 CD GLU A 55 0.332 3.885 -13.304 1.00 0.00 C ATOM 846 OE1 GLU A 55 1.270 4.520 -13.825 1.00 0.00 O ATOM 847 OE2 GLU A 55 -0.595 3.383 -13.974 1.00 0.00 O ATOM 0 H GLU A 55 2.362 4.147 -9.351 1.00 0.00 H new ATOM 0 HA GLU A 55 0.185 2.124 -9.485 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.241 2.846 -11.596 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.938 1.684 -11.748 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.722 3.514 -11.482 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.582 4.675 -11.333 1.00 0.00 H new ATOM 854 N CYS A 56 1.742 0.326 -8.773 1.00 0.00 N ATOM 855 CA CYS A 56 2.626 -0.670 -8.175 1.00 0.00 C ATOM 856 C CYS A 56 3.577 -1.269 -9.203 1.00 0.00 C ATOM 857 O CYS A 56 3.148 -1.839 -10.203 1.00 0.00 O ATOM 858 CB CYS A 56 1.821 -1.794 -7.518 1.00 0.00 C ATOM 859 SG CYS A 56 2.823 -2.945 -6.547 1.00 0.00 S ATOM 0 H CYS A 56 0.753 0.076 -8.757 1.00 0.00 H new ATOM 0 HA CYS A 56 3.214 -0.154 -7.416 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.062 -1.354 -6.871 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.295 -2.351 -8.293 1.00 0.00 H new ATOM 0 HG CYS A 56 2.420 -2.935 -5.311 1.00 0.00 H new ATOM 865 N GLY A 57 4.870 -1.131 -8.942 1.00 0.00 N ATOM 866 CA GLY A 57 5.872 -1.757 -9.781 1.00 0.00 C ATOM 867 C GLY A 57 6.237 -3.143 -9.287 1.00 0.00 C ATOM 868 O GLY A 57 7.000 -3.863 -9.931 1.00 0.00 O ATOM 0 H GLY A 57 5.244 -0.594 -8.160 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.500 -1.822 -10.804 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.766 -1.133 -9.806 1.00 0.00 H new ATOM 872 N TYR A 58 5.690 -3.512 -8.136 1.00 0.00 N ATOM 873 CA TYR A 58 5.916 -4.834 -7.568 1.00 0.00 C ATOM 874 C TYR A 58 4.987 -5.830 -8.250 1.00 0.00 C ATOM 875 O TYR A 58 5.379 -6.952 -8.572 1.00 0.00 O ATOM 876 CB TYR A 58 5.661 -4.807 -6.056 1.00 0.00 C ATOM 877 CG TYR A 58 6.425 -5.854 -5.272 1.00 0.00 C ATOM 878 CD1 TYR A 58 6.203 -7.209 -5.473 1.00 0.00 C ATOM 879 CD2 TYR A 58 7.363 -5.478 -4.317 1.00 0.00 C ATOM 880 CE1 TYR A 58 6.892 -8.158 -4.746 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.058 -6.424 -3.586 1.00 0.00 C ATOM 882 CZ TYR A 58 7.817 -7.762 -3.804 1.00 0.00 C ATOM 883 OH TYR A 58 8.500 -8.710 -3.080 1.00 0.00 O ATOM 0 H TYR A 58 5.085 -2.912 -7.576 1.00 0.00 H new ATOM 0 HA TYR A 58 6.950 -5.135 -7.733 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.924 -3.821 -5.673 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.594 -4.944 -5.878 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.480 -7.526 -6.210 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.552 -4.429 -4.143 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.707 -9.209 -4.915 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.785 -6.115 -2.849 1.00 0.00 H new ATOM 0 HH TYR A 58 9.115 -8.267 -2.459 1.00 0.00 H new ATOM 893 N CYS A 59 3.746 -5.404 -8.460 1.00 0.00 N ATOM 894 CA CYS A 59 2.796 -6.162 -9.258 1.00 0.00 C ATOM 895 C CYS A 59 2.096 -5.227 -10.241 1.00 0.00 C ATOM 896 O CYS A 59 2.657 -4.901 -11.286 1.00 0.00 O ATOM 897 CB CYS A 59 1.789 -6.895 -8.362 1.00 0.00 C ATOM 898 SG CYS A 59 1.053 -5.865 -7.069 1.00 0.00 S ATOM 0 H CYS A 59 3.375 -4.531 -8.085 1.00 0.00 H new ATOM 0 HA CYS A 59 3.331 -6.923 -9.825 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.992 -7.298 -8.986 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.288 -7.744 -7.894 1.00 0.00 H new ATOM 0 HG CYS A 59 1.848 -4.873 -6.799 1.00 0.00 H new ATOM 904 N ASP A 60 0.898 -4.768 -9.879 1.00 0.00 N ATOM 905 CA ASP A 60 0.166 -3.783 -10.664 1.00 0.00 C ATOM 906 C ASP A 60 -1.169 -3.469 -10.008 1.00 0.00 C ATOM 907 O ASP A 60 -2.164 -4.167 -10.209 1.00 0.00 O ATOM 908 CB ASP A 60 -0.071 -4.235 -12.108 1.00 0.00 C ATOM 909 CG ASP A 60 -0.624 -3.108 -12.968 1.00 0.00 C ATOM 910 OD1 ASP A 60 -1.865 -2.962 -13.044 1.00 0.00 O ATOM 911 OD2 ASP A 60 0.178 -2.355 -13.557 1.00 0.00 O ATOM 0 H ASP A 60 0.411 -5.070 -9.035 1.00 0.00 H new ATOM 0 HA ASP A 60 0.787 -2.888 -10.696 1.00 0.00 H new ATOM 0 HB2 ASP A 60 0.866 -4.593 -12.536 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -0.767 -5.074 -12.117 1.00 0.00 H new ATOM 916 N ARG A 61 -1.161 -2.451 -9.172 1.00 0.00 N ATOM 917 CA ARG A 61 -2.383 -1.877 -8.641 1.00 0.00 C ATOM 918 C ARG A 61 -2.251 -0.365 -8.674 1.00 0.00 C ATOM 919 O ARG A 61 -1.139 0.168 -8.617 1.00 0.00 O ATOM 920 CB ARG A 61 -2.678 -2.361 -7.214 1.00 0.00 C ATOM 921 CG ARG A 61 -4.033 -1.901 -6.692 1.00 0.00 C ATOM 922 CD ARG A 61 -4.273 -2.335 -5.259 1.00 0.00 C ATOM 923 NE ARG A 61 -4.640 -3.743 -5.144 1.00 0.00 N ATOM 924 CZ ARG A 61 -4.017 -4.610 -4.349 1.00 0.00 C ATOM 925 NH1 ARG A 61 -2.941 -4.233 -3.664 1.00 0.00 N ATOM 926 NH2 ARG A 61 -4.474 -5.852 -4.234 1.00 0.00 N ATOM 0 H ARG A 61 -0.309 -1.998 -8.841 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.222 -2.201 -9.257 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.638 -3.450 -7.191 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.897 -1.999 -6.546 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.095 -0.815 -6.756 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.821 -2.303 -7.328 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.372 -2.151 -4.674 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.064 -1.722 -4.827 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.420 -4.083 -5.706 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -2.592 -3.278 -3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -2.465 -4.899 -3.055 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -5.302 -6.141 -4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -3.997 -6.517 -3.625 1.00 0.00 H new ATOM 940 N ARG A 62 -3.372 0.320 -8.771 1.00 0.00 N ATOM 941 CA ARG A 62 -3.369 1.756 -8.974 1.00 0.00 C ATOM 942 C ARG A 62 -3.988 2.467 -7.775 1.00 0.00 C ATOM 943 O ARG A 62 -5.160 2.254 -7.450 1.00 0.00 O ATOM 944 CB ARG A 62 -4.129 2.071 -10.264 1.00 0.00 C ATOM 945 CG ARG A 62 -3.835 3.435 -10.861 1.00 0.00 C ATOM 946 CD ARG A 62 -4.001 3.404 -12.377 1.00 0.00 C ATOM 947 NE ARG A 62 -2.930 2.638 -13.028 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.021 1.358 -13.397 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.164 0.694 -13.272 1.00 0.00 N ATOM 950 NH2 ARG A 62 -1.961 0.750 -13.919 1.00 0.00 N ATOM 0 H ARG A 62 -4.301 -0.096 -8.712 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.345 2.116 -9.068 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.891 1.307 -11.005 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.198 2.000 -10.065 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.506 4.178 -10.431 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.819 3.738 -10.607 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.966 2.964 -12.628 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.005 4.423 -12.763 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.050 3.120 -13.212 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.986 1.161 -12.890 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.220 -0.284 -13.558 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.086 1.261 -14.035 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.022 -0.228 -14.203 1.00 0.00 H new ATOM 964 N TYR A 63 -3.187 3.292 -7.109 1.00 0.00 N ATOM 965 CA TYR A 63 -3.632 4.009 -5.920 1.00 0.00 C ATOM 966 C TYR A 63 -3.829 5.485 -6.231 1.00 0.00 C ATOM 967 O TYR A 63 -2.919 6.147 -6.736 1.00 0.00 O ATOM 968 CB TYR A 63 -2.620 3.843 -4.782 1.00 0.00 C ATOM 969 CG TYR A 63 -2.538 2.435 -4.232 1.00 0.00 C ATOM 970 CD1 TYR A 63 -1.743 1.468 -4.837 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.261 2.073 -3.106 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.673 0.180 -4.332 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.197 0.792 -2.595 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.403 -0.151 -3.210 1.00 0.00 C ATOM 975 OH TYR A 63 -2.346 -1.433 -2.703 1.00 0.00 O ATOM 0 H TYR A 63 -2.221 3.481 -7.375 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.586 3.587 -5.604 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.634 4.140 -5.140 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.884 4.524 -3.973 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.170 1.725 -5.716 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -3.886 2.807 -2.619 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.051 -0.560 -4.814 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.767 0.530 -1.716 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.919 -1.497 -1.910 1.00 0.00 H new ATOM 985 N ILE A 64 -5.018 5.988 -5.935 1.00 0.00 N ATOM 986 CA ILE A 64 -5.358 7.384 -6.197 1.00 0.00 C ATOM 987 C ILE A 64 -5.625 8.106 -4.876 1.00 0.00 C ATOM 988 O ILE A 64 -6.239 7.538 -3.974 1.00 0.00 O ATOM 989 CB ILE A 64 -6.617 7.494 -7.097 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.458 6.645 -8.368 1.00 0.00 C ATOM 991 CG2 ILE A 64 -6.901 8.947 -7.460 1.00 0.00 C ATOM 992 CD1 ILE A 64 -5.338 7.104 -9.278 1.00 0.00 C ATOM 0 H ILE A 64 -5.771 5.447 -5.510 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.517 7.845 -6.714 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.466 7.110 -6.532 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.278 5.609 -8.081 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -7.395 6.663 -8.924 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -7.788 8.998 -8.091 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.070 9.523 -6.550 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.048 9.361 -7.999 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -5.290 6.455 -10.152 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -5.526 8.129 -9.597 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -4.391 7.059 -8.740 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.166 9.345 -4.753 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.402 10.115 -3.539 1.00 0.00 C ATOM 1006 C HIS A 65 -6.823 10.679 -3.531 1.00 0.00 C ATOM 1007 O HIS A 65 -7.349 11.087 -4.570 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.380 11.247 -3.408 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.349 11.869 -2.045 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.139 12.948 -1.726 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.618 11.520 -0.959 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.872 13.227 -0.459 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -3.957 12.388 0.047 1.00 0.00 N ATOM 0 H HIS A 65 -4.633 9.834 -5.472 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.287 9.448 -2.685 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.389 10.860 -3.645 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.606 12.017 -4.145 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.904 10.712 -0.897 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.334 14.030 0.097 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.585 12.394 0.997 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.429 10.699 -2.348 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.809 11.139 -2.174 1.00 0.00 C ATOM 1023 C GLU A 66 -9.065 12.542 -2.728 1.00 0.00 C ATOM 1024 O GLU A 66 -10.165 12.831 -3.207 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.181 11.104 -0.693 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.269 11.943 0.189 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.817 12.124 1.585 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.330 11.143 2.158 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -8.746 13.252 2.116 1.00 0.00 O ATOM 0 H GLU A 66 -6.976 10.410 -1.481 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.432 10.449 -2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.206 11.455 -0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.157 10.071 -0.346 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.289 11.470 0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.125 12.921 -0.270 1.00 0.00 H new ATOM 1036 N SER A 67 -8.057 13.408 -2.677 1.00 0.00 N ATOM 1037 CA SER A 67 -8.227 14.799 -3.080 1.00 0.00 C ATOM 1038 C SER A 67 -8.502 14.910 -4.580 1.00 0.00 C ATOM 1039 O SER A 67 -8.995 15.932 -5.055 1.00 0.00 O ATOM 1040 CB SER A 67 -6.991 15.621 -2.704 1.00 0.00 C ATOM 1041 OG SER A 67 -7.228 17.008 -2.875 1.00 0.00 O ATOM 0 H SER A 67 -7.116 13.171 -2.361 1.00 0.00 H new ATOM 0 HA SER A 67 -9.090 15.199 -2.547 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.719 15.421 -1.668 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.146 15.315 -3.320 1.00 0.00 H new ATOM 0 HG SER A 67 -7.951 17.139 -3.524 1.00 0.00 H new ATOM 1047 N PHE A 68 -8.182 13.860 -5.319 1.00 0.00 N ATOM 1048 CA PHE A 68 -8.420 13.831 -6.748 1.00 0.00 C ATOM 1049 C PHE A 68 -9.727 13.113 -7.064 1.00 0.00 C ATOM 1050 O PHE A 68 -10.244 13.195 -8.178 1.00 0.00 O ATOM 1051 CB PHE A 68 -7.258 13.135 -7.444 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.966 13.904 -7.358 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.664 14.880 -8.297 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.061 13.662 -6.333 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -4.484 15.598 -8.217 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -3.882 14.379 -6.249 1.00 0.00 C ATOM 1057 CZ PHE A 68 -3.594 15.346 -7.193 1.00 0.00 C ATOM 0 H PHE A 68 -7.754 13.012 -4.947 1.00 0.00 H new ATOM 0 HA PHE A 68 -8.499 14.856 -7.111 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -7.116 12.149 -7.001 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -7.512 12.980 -8.493 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -6.358 15.082 -9.100 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -5.280 12.906 -5.594 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.260 16.354 -8.955 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.187 14.183 -5.446 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.672 15.905 -7.129 1.00 0.00 H new ATOM 1067 N ALA A 69 -10.254 12.413 -6.072 1.00 0.00 N ATOM 1068 CA ALA A 69 -11.487 11.653 -6.238 1.00 0.00 C ATOM 1069 C ALA A 69 -12.710 12.499 -5.889 1.00 0.00 C ATOM 1070 O ALA A 69 -13.751 12.397 -6.541 1.00 0.00 O ATOM 1071 CB ALA A 69 -11.450 10.394 -5.384 1.00 0.00 C ATOM 0 H ALA A 69 -9.847 12.354 -5.139 1.00 0.00 H new ATOM 0 HA ALA A 69 -11.568 11.365 -7.286 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -12.377 9.836 -5.518 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -10.606 9.774 -5.687 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -11.340 10.669 -4.335 1.00 0.00 H new ATOM 1077 N ALA A 70 -12.581 13.334 -4.866 1.00 0.00 N ATOM 1078 CA ALA A 70 -13.677 14.194 -4.447 1.00 0.00 C ATOM 1079 C ALA A 70 -13.743 15.449 -5.312 1.00 0.00 C ATOM 1080 O ALA A 70 -14.530 15.507 -6.260 1.00 0.00 O ATOM 1081 CB ALA A 70 -13.536 14.554 -2.974 1.00 0.00 C ATOM 0 H ALA A 70 -11.730 13.433 -4.313 1.00 0.00 H new ATOM 0 HA ALA A 70 -14.612 13.649 -4.578 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -14.364 15.198 -2.676 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -13.550 13.644 -2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -12.593 15.078 -2.816 1.00 0.00 H new ATOM 1087 N ALA A 71 -12.899 16.433 -4.977 1.00 0.00 N ATOM 1088 CA ALA A 71 -12.779 17.693 -5.724 1.00 0.00 C ATOM 1089 C ALA A 71 -14.043 18.559 -5.636 1.00 0.00 C ATOM 1090 O ALA A 71 -14.006 19.670 -5.107 1.00 0.00 O ATOM 1091 CB ALA A 71 -12.411 17.429 -7.180 1.00 0.00 C ATOM 0 H ALA A 71 -12.274 16.377 -4.173 1.00 0.00 H new ATOM 0 HA ALA A 71 -11.975 18.258 -5.252 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -12.328 18.377 -7.712 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -11.457 16.903 -7.225 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -13.184 16.818 -7.646 1.00 0.00 H new ATOM 1097 N LYS A 72 -15.150 18.051 -6.156 1.00 0.00 N ATOM 1098 CA LYS A 72 -16.393 18.812 -6.205 1.00 0.00 C ATOM 1099 C LYS A 72 -17.069 18.843 -4.837 1.00 0.00 C ATOM 1100 O LYS A 72 -17.417 19.913 -4.330 1.00 0.00 O ATOM 1101 CB LYS A 72 -17.367 18.229 -7.243 1.00 0.00 C ATOM 1102 CG LYS A 72 -16.828 18.171 -8.668 1.00 0.00 C ATOM 1103 CD LYS A 72 -16.054 16.887 -8.927 1.00 0.00 C ATOM 1104 CE LYS A 72 -15.594 16.794 -10.375 1.00 0.00 C ATOM 1105 NZ LYS A 72 -15.000 15.465 -10.687 1.00 0.00 N ATOM 0 H LYS A 72 -15.215 17.113 -6.551 1.00 0.00 H new ATOM 0 HA LYS A 72 -16.135 19.829 -6.500 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -17.644 17.221 -6.934 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -18.279 18.826 -7.239 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -17.656 18.245 -9.373 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -16.180 19.029 -8.847 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -15.188 16.843 -8.266 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -16.681 16.028 -8.688 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -16.440 16.977 -11.037 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -14.860 17.575 -10.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -14.700 15.444 -11.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -14.176 15.300 -10.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -15.708 14.721 -10.523 1.00 0.00 H new ATOM 1119 N LEU A 73 -17.246 17.672 -4.243 1.00 0.00 N ATOM 1120 CA LEU A 73 -17.920 17.566 -2.959 1.00 0.00 C ATOM 1121 C LEU A 73 -16.938 17.831 -1.835 1.00 0.00 C ATOM 1122 O LEU A 73 -15.837 17.281 -1.831 1.00 0.00 O ATOM 1123 CB LEU A 73 -18.553 16.184 -2.766 1.00 0.00 C ATOM 1124 CG LEU A 73 -19.649 15.791 -3.771 1.00 0.00 C ATOM 1125 CD1 LEU A 73 -19.054 15.386 -5.114 1.00 0.00 C ATOM 1126 CD2 LEU A 73 -20.506 14.667 -3.205 1.00 0.00 C ATOM 0 H LEU A 73 -16.932 16.782 -4.630 1.00 0.00 H new ATOM 0 HA LEU A 73 -18.715 18.311 -2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -17.762 15.436 -2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -18.976 16.139 -1.763 1.00 0.00 H new ATOM 0 HG LEU A 73 -20.279 16.664 -3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -19.856 15.114 -5.800 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -18.489 16.221 -5.528 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -18.391 14.532 -4.975 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -21.278 14.399 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -19.880 13.798 -3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -20.975 14.998 -2.279 1.00 0.00 H new ATOM 1138 N GLU A 74 -17.366 18.661 -0.891 1.00 0.00 N ATOM 1139 CA GLU A 74 -16.544 19.092 0.237 1.00 0.00 C ATOM 1140 C GLU A 74 -15.198 19.642 -0.230 1.00 0.00 C ATOM 1141 O GLU A 74 -14.227 18.897 -0.389 1.00 0.00 O ATOM 1142 CB GLU A 74 -16.320 17.950 1.231 1.00 0.00 C ATOM 1143 CG GLU A 74 -15.691 18.413 2.536 1.00 0.00 C ATOM 1144 CD GLU A 74 -15.212 17.270 3.405 1.00 0.00 C ATOM 1145 OE1 GLU A 74 -16.055 16.474 3.872 1.00 0.00 O ATOM 1146 OE2 GLU A 74 -13.993 17.174 3.643 1.00 0.00 O ATOM 0 H GLU A 74 -18.305 19.059 -0.886 1.00 0.00 H new ATOM 0 HA GLU A 74 -17.089 19.891 0.740 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -17.275 17.469 1.445 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -15.679 17.197 0.772 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -14.850 19.069 2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -16.418 19.004 3.093 1.00 0.00 H new ATOM 1153 N HIS A 75 -15.142 20.945 -0.463 1.00 0.00 N ATOM 1154 CA HIS A 75 -13.892 21.583 -0.841 1.00 0.00 C ATOM 1155 C HIS A 75 -12.897 21.535 0.311 1.00 0.00 C ATOM 1156 O HIS A 75 -12.895 22.399 1.187 1.00 0.00 O ATOM 1157 CB HIS A 75 -14.114 23.028 -1.292 1.00 0.00 C ATOM 1158 CG HIS A 75 -14.588 23.149 -2.710 1.00 0.00 C ATOM 1159 ND1 HIS A 75 -15.822 23.651 -3.061 1.00 0.00 N ATOM 1160 CD2 HIS A 75 -13.962 22.855 -3.873 1.00 0.00 C ATOM 1161 CE1 HIS A 75 -15.936 23.653 -4.375 1.00 0.00 C ATOM 1162 NE2 HIS A 75 -14.821 23.178 -4.895 1.00 0.00 N ATOM 0 H HIS A 75 -15.941 21.576 -0.398 1.00 0.00 H new ATOM 0 HA HIS A 75 -13.481 21.029 -1.685 1.00 0.00 H new ATOM 0 HB2 HIS A 75 -14.844 23.497 -0.633 1.00 0.00 H new ATOM 0 HB3 HIS A 75 -13.182 23.582 -1.181 1.00 0.00 H new ATOM 0 HD2 HIS A 75 -12.970 22.442 -3.978 1.00 0.00 H new ATOM 0 HE1 HIS A 75 -16.799 23.988 -4.932 1.00 0.00 H new ATOM 0 HE2 HIS A 75 -14.628 23.069 -5.891 1.00 0.00 H new ATOM 1171 N HIS A 76 -12.088 20.482 0.312 1.00 0.00 N ATOM 1172 CA HIS A 76 -11.033 20.299 1.300 1.00 0.00 C ATOM 1173 C HIS A 76 -10.004 21.420 1.170 1.00 0.00 C ATOM 1174 O HIS A 76 -9.129 21.377 0.306 1.00 0.00 O ATOM 1175 CB HIS A 76 -10.378 18.925 1.095 1.00 0.00 C ATOM 1176 CG HIS A 76 -9.291 18.592 2.077 1.00 0.00 C ATOM 1177 ND1 HIS A 76 -7.956 18.589 1.747 1.00 0.00 N ATOM 1178 CD2 HIS A 76 -9.354 18.211 3.377 1.00 0.00 C ATOM 1179 CE1 HIS A 76 -7.244 18.225 2.795 1.00 0.00 C ATOM 1180 NE2 HIS A 76 -8.066 17.986 3.801 1.00 0.00 N ATOM 0 H HIS A 76 -12.146 19.730 -0.374 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.454 20.338 2.305 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -11.150 18.158 1.155 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -9.964 18.882 0.088 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -10.251 18.104 3.970 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -6.168 18.137 2.826 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -7.791 17.685 4.736 1.00 0.00 H new ATOM 1189 N HIS A 77 -10.126 22.424 2.022 1.00 0.00 N ATOM 1190 CA HIS A 77 -9.317 23.625 1.903 1.00 0.00 C ATOM 1191 C HIS A 77 -8.797 24.077 3.264 1.00 0.00 C ATOM 1192 O HIS A 77 -7.592 24.030 3.509 1.00 0.00 O ATOM 1193 CB HIS A 77 -10.146 24.725 1.233 1.00 0.00 C ATOM 1194 CG HIS A 77 -9.447 26.044 1.102 1.00 0.00 C ATOM 1195 ND1 HIS A 77 -8.362 26.249 0.282 1.00 0.00 N ATOM 1196 CD2 HIS A 77 -9.707 27.233 1.684 1.00 0.00 C ATOM 1197 CE1 HIS A 77 -7.985 27.510 0.365 1.00 0.00 C ATOM 1198 NE2 HIS A 77 -8.788 28.134 1.209 1.00 0.00 N ATOM 0 H HIS A 77 -10.779 22.431 2.805 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.445 23.409 1.285 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -10.441 24.385 0.240 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -11.062 24.870 1.805 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -10.495 27.438 2.394 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -7.159 27.958 -0.167 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -8.734 29.120 1.464 1.00 0.00 H new ATOM 1207 N HIS A 78 -9.714 24.491 4.142 1.00 0.00 N ATOM 1208 CA HIS A 78 -9.365 24.999 5.474 1.00 0.00 C ATOM 1209 C HIS A 78 -8.508 26.264 5.378 1.00 0.00 C ATOM 1210 O HIS A 78 -7.283 26.196 5.257 1.00 0.00 O ATOM 1211 CB HIS A 78 -8.635 23.930 6.296 1.00 0.00 C ATOM 1212 CG HIS A 78 -9.373 23.493 7.522 1.00 0.00 C ATOM 1213 ND1 HIS A 78 -10.396 22.573 7.493 1.00 0.00 N ATOM 1214 CD2 HIS A 78 -9.219 23.838 8.822 1.00 0.00 C ATOM 1215 CE1 HIS A 78 -10.838 22.372 8.718 1.00 0.00 C ATOM 1216 NE2 HIS A 78 -10.141 23.124 9.547 1.00 0.00 N ATOM 0 H HIS A 78 -10.716 24.484 3.952 1.00 0.00 H new ATOM 0 HA HIS A 78 -10.296 25.252 5.981 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -8.455 23.060 5.664 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -7.659 24.317 6.591 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -8.503 24.544 9.216 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -11.638 21.702 8.997 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -10.266 23.168 10.558 1.00 0.00 H new ATOM 1225 N HIS A 79 -9.160 27.417 5.411 1.00 0.00 N ATOM 1226 CA HIS A 79 -8.455 28.690 5.338 1.00 0.00 C ATOM 1227 C HIS A 79 -8.021 29.134 6.725 1.00 0.00 C ATOM 1228 O HIS A 79 -8.804 29.092 7.671 1.00 0.00 O ATOM 1229 CB HIS A 79 -9.341 29.771 4.710 1.00 0.00 C ATOM 1230 CG HIS A 79 -8.665 31.108 4.583 1.00 0.00 C ATOM 1231 ND1 HIS A 79 -8.806 32.117 5.510 1.00 0.00 N ATOM 1232 CD2 HIS A 79 -7.835 31.593 3.631 1.00 0.00 C ATOM 1233 CE1 HIS A 79 -8.092 33.160 5.136 1.00 0.00 C ATOM 1234 NE2 HIS A 79 -7.493 32.871 3.997 1.00 0.00 N ATOM 0 H HIS A 79 -10.174 27.498 5.488 1.00 0.00 H new ATOM 0 HA HIS A 79 -7.575 28.549 4.711 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -9.659 29.439 3.722 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -10.242 29.885 5.313 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -7.503 31.071 2.746 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -8.011 34.094 5.672 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -6.877 33.494 3.474 1.00 0.00 H new ATOM 1243 N HIS A 80 -6.777 29.554 6.833 1.00 0.00 N ATOM 1244 CA HIS A 80 -6.273 30.110 8.072 1.00 0.00 C ATOM 1245 C HIS A 80 -6.160 31.618 7.932 1.00 0.00 C ATOM 1246 O HIS A 80 -7.095 32.323 8.352 1.00 0.00 O ATOM 1247 CB HIS A 80 -4.914 29.496 8.425 1.00 0.00 C ATOM 1248 CG HIS A 80 -4.304 30.053 9.679 1.00 0.00 C ATOM 1249 ND1 HIS A 80 -4.610 29.591 10.942 1.00 0.00 N ATOM 1250 CD2 HIS A 80 -3.395 31.042 9.856 1.00 0.00 C ATOM 1251 CE1 HIS A 80 -3.921 30.274 11.838 1.00 0.00 C ATOM 1252 NE2 HIS A 80 -3.176 31.158 11.205 1.00 0.00 N ATOM 1253 OXT HIS A 80 -5.149 32.087 7.373 1.00 0.00 O ATOM 0 H HIS A 80 -6.095 29.521 6.075 1.00 0.00 H new ATOM 0 HA HIS A 80 -6.965 29.875 8.881 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -5.031 28.418 8.537 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -4.226 29.658 7.595 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -2.929 31.630 9.079 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -3.961 30.132 12.908 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -2.539 31.821 11.647 1.00 0.00 H new TER 1262 HIS A 80