USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 481 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 1 MET CE :methyl 180:sc= -1.6 (180deg=-1.55) USER MOD Set 1.2: A 45 HIS : no HE2:sc= -1.36 K(o=-3,f=-2.3) USER MOD Single : A 1 MET N :NH3+ 155:sc= 0.736 (180deg=0.22) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -168:sc= 0.843 USER MOD Single : A 18 SER OG : rot 171:sc= -1.83! USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.48 K(o=-0.48,f=-1.2) USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0433) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.666 K(o=-0.67,f=-0.095) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.467 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -1.08 USER MOD Single : A 37 LYS NZ :NH3+ 158:sc= -0.0403 (180deg=-0.37) USER MOD Single : A 39 MET CE :methyl -153:sc= -4.44! (180deg=-6.61!) USER MOD Single : A 46 ASN : amide:sc= -0.0816 K(o=-0.082,f=-0.79) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc=-0.00932 X(o=-0.0093,f=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.106 13.518 2.443 1.00 0.00 N ATOM 2 CA MET A 1 -0.942 12.040 2.611 1.00 0.00 C ATOM 3 C MET A 1 -0.646 11.331 1.270 1.00 0.00 C ATOM 4 O MET A 1 -0.941 10.158 1.126 1.00 0.00 O ATOM 5 CB MET A 1 -2.218 11.481 3.261 1.00 0.00 C ATOM 6 CG MET A 1 -1.857 10.373 4.254 1.00 0.00 C ATOM 7 SD MET A 1 -0.692 11.014 5.484 1.00 0.00 S ATOM 8 CE MET A 1 0.709 9.950 5.062 1.00 0.00 C ATOM 0 H1 MET A 1 -1.694 13.892 3.215 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.172 13.976 2.466 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.565 13.715 1.531 1.00 0.00 H new ATOM 0 HA MET A 1 -0.081 11.850 3.252 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.755 12.279 3.773 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.886 11.090 2.493 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.757 10.006 4.748 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.416 9.528 3.726 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.552 10.183 5.713 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.426 8.906 5.195 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.995 10.119 4.024 1.00 0.00 H new ATOM 20 N LYS A 2 -0.073 12.019 0.300 1.00 0.00 N ATOM 21 CA LYS A 2 0.248 11.420 -1.039 1.00 0.00 C ATOM 22 C LYS A 2 1.102 10.147 -0.949 1.00 0.00 C ATOM 23 O LYS A 2 1.860 9.956 -0.017 1.00 0.00 O ATOM 24 CB LYS A 2 0.996 12.422 -1.928 1.00 0.00 C ATOM 25 CG LYS A 2 0.110 13.629 -2.258 1.00 0.00 C ATOM 26 CD LYS A 2 -0.925 13.260 -3.329 1.00 0.00 C ATOM 27 CE LYS A 2 -0.388 13.585 -4.728 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.988 14.859 -5.226 1.00 0.00 N ATOM 0 H LYS A 2 0.192 13.000 0.388 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.718 11.160 -1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.901 12.758 -1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.309 11.933 -2.850 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.398 13.972 -1.356 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.728 14.455 -2.610 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.164 12.199 -3.262 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.851 13.807 -3.152 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.698 13.673 -4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.623 12.771 -5.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.617 15.070 -6.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.022 14.761 -5.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.743 15.635 -4.578 1.00 0.00 H new ATOM 42 N LEU A 3 0.957 9.299 -1.945 1.00 0.00 N ATOM 43 CA LEU A 3 1.702 8.000 -2.051 1.00 0.00 C ATOM 44 C LEU A 3 3.193 8.205 -1.752 1.00 0.00 C ATOM 45 O LEU A 3 3.749 7.483 -0.943 1.00 0.00 O ATOM 46 CB LEU A 3 1.578 7.462 -3.483 1.00 0.00 C ATOM 47 CG LEU A 3 1.282 5.960 -3.502 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.279 5.465 -4.950 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.356 5.190 -2.725 1.00 0.00 C ATOM 0 H LEU A 3 0.321 9.466 -2.725 1.00 0.00 H new ATOM 0 HA LEU A 3 1.276 7.301 -1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.783 7.996 -4.004 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.503 7.657 -4.026 1.00 0.00 H new ATOM 0 HG LEU A 3 0.311 5.791 -3.037 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.069 4.396 -4.969 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.512 5.996 -5.514 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.254 5.651 -5.400 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.129 4.124 -2.749 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.330 5.364 -3.182 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.373 5.534 -1.691 1.00 0.00 H new ATOM 61 N ASP A 4 3.811 9.173 -2.401 1.00 0.00 N ATOM 62 CA ASP A 4 5.265 9.470 -2.192 1.00 0.00 C ATOM 63 C ASP A 4 5.556 9.716 -0.708 1.00 0.00 C ATOM 64 O ASP A 4 6.517 9.181 -0.184 1.00 0.00 O ATOM 65 CB ASP A 4 5.697 10.706 -2.989 1.00 0.00 C ATOM 66 CG ASP A 4 7.227 10.746 -3.077 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.759 10.095 -3.965 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.842 11.420 -2.265 1.00 0.00 O ATOM 0 H ASP A 4 3.354 9.780 -3.081 1.00 0.00 H new ATOM 0 HA ASP A 4 5.827 8.603 -2.541 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.265 10.677 -3.989 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.326 11.611 -2.508 1.00 0.00 H new ATOM 73 N GLU A 5 4.740 10.508 -0.043 1.00 0.00 N ATOM 74 CA GLU A 5 4.935 10.807 1.404 1.00 0.00 C ATOM 75 C GLU A 5 4.786 9.540 2.257 1.00 0.00 C ATOM 76 O GLU A 5 5.552 9.333 3.179 1.00 0.00 O ATOM 77 CB GLU A 5 3.986 11.941 1.794 1.00 0.00 C ATOM 78 CG GLU A 5 2.699 11.517 2.509 1.00 0.00 C ATOM 79 CD GLU A 5 2.193 12.683 3.362 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.668 13.631 2.798 1.00 0.00 O ATOM 81 OE2 GLU A 5 2.337 12.610 4.570 1.00 0.00 O ATOM 0 H GLU A 5 3.930 10.967 -0.460 1.00 0.00 H new ATOM 0 HA GLU A 5 5.952 11.148 1.596 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.525 12.635 2.438 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.714 12.489 0.892 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.942 11.228 1.780 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.887 10.646 3.136 1.00 0.00 H new ATOM 88 N ILE A 6 3.819 8.713 1.936 1.00 0.00 N ATOM 89 CA ILE A 6 3.547 7.427 2.659 1.00 0.00 C ATOM 90 C ILE A 6 4.790 6.520 2.530 1.00 0.00 C ATOM 91 O ILE A 6 5.115 5.779 3.444 1.00 0.00 O ATOM 92 CB ILE A 6 2.331 6.747 2.003 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.107 7.685 2.067 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.045 5.388 2.651 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.027 7.162 2.956 1.00 0.00 C ATOM 0 H ILE A 6 3.176 8.887 1.164 1.00 0.00 H new ATOM 0 HA ILE A 6 3.338 7.610 3.713 1.00 0.00 H new ATOM 0 HB ILE A 6 2.555 6.555 0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.426 8.659 2.437 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.724 7.837 1.058 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.182 4.930 2.169 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.913 4.739 2.534 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.837 5.527 3.712 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.852 7.875 2.951 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.375 6.202 2.575 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.338 7.037 3.975 1.00 0.00 H new ATOM 107 N ALA A 7 5.471 6.594 1.405 1.00 0.00 N ATOM 108 CA ALA A 7 6.696 5.776 1.152 1.00 0.00 C ATOM 109 C ALA A 7 7.843 6.336 2.000 1.00 0.00 C ATOM 110 O ALA A 7 8.541 5.577 2.640 1.00 0.00 O ATOM 111 CB ALA A 7 7.072 5.842 -0.331 1.00 0.00 C ATOM 0 H ALA A 7 5.216 7.208 0.632 1.00 0.00 H new ATOM 0 HA ALA A 7 6.506 4.736 1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.966 5.243 -0.507 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.250 5.453 -0.932 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.268 6.877 -0.611 1.00 0.00 H new ATOM 117 N ARG A 8 8.017 7.638 1.999 1.00 0.00 N ATOM 118 CA ARG A 8 9.099 8.303 2.794 1.00 0.00 C ATOM 119 C ARG A 8 8.815 8.155 4.299 1.00 0.00 C ATOM 120 O ARG A 8 9.735 7.984 5.081 1.00 0.00 O ATOM 121 CB ARG A 8 9.178 9.792 2.427 1.00 0.00 C ATOM 122 CG ARG A 8 9.521 9.964 0.942 1.00 0.00 C ATOM 123 CD ARG A 8 10.370 11.222 0.727 1.00 0.00 C ATOM 124 NE ARG A 8 11.789 10.947 1.103 1.00 0.00 N ATOM 125 CZ ARG A 8 12.534 11.889 1.622 1.00 0.00 C ATOM 126 NH1 ARG A 8 12.550 12.060 2.919 1.00 0.00 N ATOM 127 NH2 ARG A 8 13.260 12.651 0.841 1.00 0.00 N ATOM 0 H ARG A 8 7.437 8.284 1.464 1.00 0.00 H new ATOM 0 HA ARG A 8 10.051 7.825 2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.226 10.277 2.645 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.934 10.284 3.040 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.062 9.088 0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.604 10.033 0.357 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.315 11.535 -0.316 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.978 12.043 1.327 1.00 0.00 H new ATOM 0 HE ARG A 8 12.181 10.017 0.954 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.984 11.461 3.519 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.129 12.793 3.330 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.243 12.509 -0.169 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.842 13.386 1.243 1.00 0.00 H new ATOM 141 N LEU A 9 7.559 8.218 4.687 1.00 0.00 N ATOM 142 CA LEU A 9 7.130 8.087 6.109 1.00 0.00 C ATOM 143 C LEU A 9 7.275 6.624 6.550 1.00 0.00 C ATOM 144 O LEU A 9 7.745 6.360 7.641 1.00 0.00 O ATOM 145 CB LEU A 9 5.661 8.521 6.209 1.00 0.00 C ATOM 146 CG LEU A 9 5.559 10.011 6.555 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.111 10.480 6.393 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.005 10.240 8.002 1.00 0.00 C ATOM 0 H LEU A 9 6.784 8.362 4.039 1.00 0.00 H new ATOM 0 HA LEU A 9 7.747 8.712 6.754 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.154 8.326 5.264 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.153 7.930 6.971 1.00 0.00 H new ATOM 0 HG LEU A 9 6.204 10.577 5.883 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.042 11.539 6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.792 10.326 5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.467 9.909 7.062 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.930 11.301 8.242 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.365 9.670 8.675 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.038 9.913 8.120 1.00 0.00 H new ATOM 160 N ALA A 10 6.877 5.694 5.709 1.00 0.00 N ATOM 161 CA ALA A 10 6.972 4.235 6.025 1.00 0.00 C ATOM 162 C ALA A 10 8.427 3.767 5.894 1.00 0.00 C ATOM 163 O ALA A 10 8.931 3.072 6.758 1.00 0.00 O ATOM 164 CB ALA A 10 6.115 3.438 5.042 1.00 0.00 C ATOM 0 H ALA A 10 6.480 5.896 4.792 1.00 0.00 H new ATOM 0 HA ALA A 10 6.620 4.074 7.044 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.187 2.376 5.275 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.076 3.758 5.123 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.470 3.611 4.026 1.00 0.00 H new ATOM 170 N GLY A 11 9.079 4.153 4.819 1.00 0.00 N ATOM 171 CA GLY A 11 10.499 3.780 4.555 1.00 0.00 C ATOM 172 C GLY A 11 10.687 2.972 3.263 1.00 0.00 C ATOM 173 O GLY A 11 11.470 2.037 3.260 1.00 0.00 O ATOM 0 H GLY A 11 8.663 4.733 4.090 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.101 4.687 4.498 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.877 3.199 5.396 1.00 0.00 H new ATOM 177 N VAL A 12 10.006 3.321 2.195 1.00 0.00 N ATOM 178 CA VAL A 12 10.139 2.593 0.884 1.00 0.00 C ATOM 179 C VAL A 12 10.166 3.593 -0.291 1.00 0.00 C ATOM 180 O VAL A 12 10.682 4.688 -0.141 1.00 0.00 O ATOM 181 CB VAL A 12 9.054 1.510 0.696 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.010 0.556 1.882 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.641 2.073 0.502 1.00 0.00 C ATOM 0 H VAL A 12 9.347 4.099 2.175 1.00 0.00 H new ATOM 0 HA VAL A 12 11.091 2.063 0.899 1.00 0.00 H new ATOM 0 HB VAL A 12 9.346 0.989 -0.216 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.236 -0.194 1.718 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.976 0.063 1.988 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.786 1.115 2.791 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.936 1.251 0.377 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.361 2.662 1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.620 2.707 -0.384 1.00 0.00 H new ATOM 193 N SER A 13 9.626 3.245 -1.442 1.00 0.00 N ATOM 194 CA SER A 13 9.601 4.145 -2.632 1.00 0.00 C ATOM 195 C SER A 13 8.152 4.342 -3.103 1.00 0.00 C ATOM 196 O SER A 13 7.227 3.705 -2.619 1.00 0.00 O ATOM 197 CB SER A 13 10.448 3.541 -3.757 1.00 0.00 C ATOM 198 OG SER A 13 11.095 4.586 -4.470 1.00 0.00 O ATOM 0 H SER A 13 9.187 2.338 -1.603 1.00 0.00 H new ATOM 0 HA SER A 13 10.018 5.115 -2.360 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.187 2.855 -3.343 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.818 2.961 -4.431 1.00 0.00 H new ATOM 0 HG SER A 13 11.639 4.203 -5.189 1.00 0.00 H new ATOM 204 N ARG A 14 7.985 5.238 -4.049 1.00 0.00 N ATOM 205 CA ARG A 14 6.656 5.592 -4.649 1.00 0.00 C ATOM 206 C ARG A 14 5.727 4.384 -4.859 1.00 0.00 C ATOM 207 O ARG A 14 4.612 4.414 -4.375 1.00 0.00 O ATOM 208 CB ARG A 14 6.867 6.301 -5.990 1.00 0.00 C ATOM 209 CG ARG A 14 5.577 7.014 -6.409 1.00 0.00 C ATOM 210 CD ARG A 14 5.896 8.130 -7.409 1.00 0.00 C ATOM 211 NE ARG A 14 5.710 9.463 -6.761 1.00 0.00 N ATOM 212 CZ ARG A 14 6.294 10.524 -7.256 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.899 11.008 -8.407 1.00 0.00 N ATOM 214 NH2 ARG A 14 7.273 11.089 -6.594 1.00 0.00 N ATOM 0 H ARG A 14 8.760 5.766 -4.450 1.00 0.00 H new ATOM 0 HA ARG A 14 6.164 6.247 -3.930 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.681 7.021 -5.907 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.158 5.578 -6.752 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.886 6.300 -6.857 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.081 7.431 -5.532 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.921 8.029 -7.765 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.246 8.046 -8.280 1.00 0.00 H new ATOM 0 HE ARG A 14 5.125 9.546 -5.929 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.138 10.558 -8.915 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.353 11.835 -8.795 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.574 10.701 -5.700 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.734 11.916 -6.973 1.00 0.00 H new ATOM 228 N THR A 15 6.147 3.353 -5.558 1.00 0.00 N ATOM 229 CA THR A 15 5.252 2.172 -5.780 1.00 0.00 C ATOM 230 C THR A 15 5.383 1.095 -4.702 1.00 0.00 C ATOM 231 O THR A 15 4.416 0.396 -4.463 1.00 0.00 O ATOM 232 CB THR A 15 5.450 1.496 -7.140 1.00 0.00 C ATOM 233 OG1 THR A 15 6.320 2.222 -8.005 1.00 0.00 O ATOM 234 CG2 THR A 15 4.082 1.297 -7.792 1.00 0.00 C ATOM 0 H THR A 15 7.071 3.280 -5.984 1.00 0.00 H new ATOM 0 HA THR A 15 4.255 2.611 -5.737 1.00 0.00 H new ATOM 0 HB THR A 15 5.935 0.535 -6.970 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.410 1.743 -8.855 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.208 0.816 -8.762 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.462 0.668 -7.153 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.599 2.265 -7.927 1.00 0.00 H new ATOM 242 N THR A 16 6.522 0.954 -4.067 1.00 0.00 N ATOM 243 CA THR A 16 6.698 -0.083 -3.000 1.00 0.00 C ATOM 244 C THR A 16 5.655 0.160 -1.916 1.00 0.00 C ATOM 245 O THR A 16 5.043 -0.767 -1.422 1.00 0.00 O ATOM 246 CB THR A 16 8.077 -0.073 -2.334 1.00 0.00 C ATOM 247 OG1 THR A 16 8.923 0.956 -2.841 1.00 0.00 O ATOM 248 CG2 THR A 16 8.735 -1.448 -2.488 1.00 0.00 C ATOM 0 H THR A 16 7.350 1.522 -4.246 1.00 0.00 H new ATOM 0 HA THR A 16 6.587 -1.051 -3.489 1.00 0.00 H new ATOM 0 HB THR A 16 7.931 0.143 -1.276 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.841 0.807 -2.531 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.716 -1.437 -2.013 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.111 -2.205 -2.014 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.847 -1.681 -3.547 1.00 0.00 H new ATOM 256 N ALA A 17 5.467 1.408 -1.577 1.00 0.00 N ATOM 257 CA ALA A 17 4.467 1.782 -0.541 1.00 0.00 C ATOM 258 C ALA A 17 3.088 1.525 -1.154 1.00 0.00 C ATOM 259 O ALA A 17 2.215 1.042 -0.462 1.00 0.00 O ATOM 260 CB ALA A 17 4.666 3.242 -0.131 1.00 0.00 C ATOM 0 H ALA A 17 5.974 2.195 -1.983 1.00 0.00 H new ATOM 0 HA ALA A 17 4.575 1.194 0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.931 3.510 0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.670 3.373 0.274 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.539 3.885 -1.002 1.00 0.00 H new ATOM 266 N SER A 18 2.923 1.828 -2.429 1.00 0.00 N ATOM 267 CA SER A 18 1.645 1.617 -3.179 1.00 0.00 C ATOM 268 C SER A 18 1.188 0.158 -3.026 1.00 0.00 C ATOM 269 O SER A 18 -0.002 -0.103 -2.970 1.00 0.00 O ATOM 270 CB SER A 18 1.882 1.919 -4.660 1.00 0.00 C ATOM 271 OG SER A 18 0.659 2.364 -5.231 1.00 0.00 O ATOM 0 H SER A 18 3.665 2.233 -3.001 1.00 0.00 H new ATOM 0 HA SER A 18 0.875 2.278 -2.781 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.652 2.682 -4.772 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.239 1.028 -5.176 1.00 0.00 H new ATOM 0 HG SER A 18 0.824 2.699 -6.137 1.00 0.00 H new ATOM 277 N TYR A 19 2.131 -0.761 -2.941 1.00 0.00 N ATOM 278 CA TYR A 19 1.840 -2.214 -2.769 1.00 0.00 C ATOM 279 C TYR A 19 1.040 -2.327 -1.473 1.00 0.00 C ATOM 280 O TYR A 19 -0.004 -2.946 -1.403 1.00 0.00 O ATOM 281 CB TYR A 19 3.158 -2.960 -2.543 1.00 0.00 C ATOM 282 CG TYR A 19 4.110 -2.891 -3.721 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.708 -2.398 -4.973 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.422 -3.342 -3.548 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.610 -2.354 -6.040 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.325 -3.300 -4.615 1.00 0.00 C ATOM 287 CZ TYR A 19 5.921 -2.806 -5.862 1.00 0.00 C ATOM 288 OH TYR A 19 6.817 -2.769 -6.912 1.00 0.00 O ATOM 0 H TYR A 19 3.127 -0.545 -2.987 1.00 0.00 H new ATOM 0 HA TYR A 19 1.317 -2.620 -3.635 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.652 -2.547 -1.664 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.940 -4.005 -2.325 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.695 -2.050 -5.112 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.739 -3.724 -2.589 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.295 -1.972 -7.000 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.337 -3.650 -4.477 1.00 0.00 H new ATOM 0 HH TYR A 19 7.683 -3.119 -6.616 1.00 0.00 H new ATOM 298 N VAL A 20 1.587 -1.692 -0.467 1.00 0.00 N ATOM 299 CA VAL A 20 1.003 -1.650 0.893 1.00 0.00 C ATOM 300 C VAL A 20 -0.292 -0.820 0.959 1.00 0.00 C ATOM 301 O VAL A 20 -1.188 -1.180 1.702 1.00 0.00 O ATOM 302 CB VAL A 20 2.071 -1.098 1.833 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.511 -0.926 3.241 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.255 -2.072 1.868 1.00 0.00 C ATOM 0 H VAL A 20 2.463 -1.176 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 20 0.711 -2.657 1.193 1.00 0.00 H new ATOM 0 HB VAL A 20 2.396 -0.123 1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.288 -0.531 3.896 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.671 -0.232 3.216 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.174 -1.891 3.619 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.024 -1.686 2.537 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.916 -3.044 2.227 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.668 -2.179 0.865 1.00 0.00 H new ATOM 314 N ILE A 21 -0.401 0.261 0.213 1.00 0.00 N ATOM 315 CA ILE A 21 -1.628 1.113 0.228 1.00 0.00 C ATOM 316 C ILE A 21 -2.782 0.323 -0.399 1.00 0.00 C ATOM 317 O ILE A 21 -3.883 0.313 0.126 1.00 0.00 O ATOM 318 CB ILE A 21 -1.424 2.399 -0.578 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.081 3.026 -0.195 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.566 3.364 -0.248 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.012 4.509 -0.553 1.00 0.00 C ATOM 0 H ILE A 21 0.330 0.590 -0.418 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.848 1.382 1.261 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.422 2.184 -1.646 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.082 2.905 0.876 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.724 2.494 -0.702 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.437 4.287 -0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.518 2.905 -0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.556 3.588 0.819 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.959 4.909 -0.262 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.147 4.631 -1.628 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.799 5.048 -0.025 1.00 0.00 H new ATOM 333 N ASN A 22 -2.504 -0.328 -1.508 1.00 0.00 N ATOM 334 CA ASN A 22 -3.507 -1.150 -2.249 1.00 0.00 C ATOM 335 C ASN A 22 -3.714 -2.525 -1.587 1.00 0.00 C ATOM 336 O ASN A 22 -4.683 -3.188 -1.908 1.00 0.00 O ATOM 337 CB ASN A 22 -2.992 -1.356 -3.676 1.00 0.00 C ATOM 338 CG ASN A 22 -3.275 -0.129 -4.549 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.271 -0.072 -5.243 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.432 0.868 -4.543 1.00 0.00 N ATOM 0 H ASN A 22 -1.582 -0.319 -1.943 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.464 -0.628 -2.242 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.920 -1.551 -3.654 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.466 -2.234 -4.114 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.611 1.690 -5.119 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.595 0.824 -3.962 1.00 0.00 H new ATOM 347 N GLY A 23 -2.843 -2.957 -0.699 1.00 0.00 N ATOM 348 CA GLY A 23 -2.980 -4.285 -0.022 1.00 0.00 C ATOM 349 C GLY A 23 -2.479 -5.406 -0.940 1.00 0.00 C ATOM 350 O GLY A 23 -3.011 -6.501 -0.910 1.00 0.00 O ATOM 0 H GLY A 23 -2.021 -2.426 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.412 -4.287 0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.023 -4.460 0.241 1.00 0.00 H new ATOM 354 N LYS A 24 -1.474 -5.137 -1.742 1.00 0.00 N ATOM 355 CA LYS A 24 -0.887 -6.133 -2.687 1.00 0.00 C ATOM 356 C LYS A 24 0.567 -6.486 -2.333 1.00 0.00 C ATOM 357 O LYS A 24 1.250 -7.084 -3.145 1.00 0.00 O ATOM 358 CB LYS A 24 -0.891 -5.482 -4.059 1.00 0.00 C ATOM 359 CG LYS A 24 -2.144 -5.845 -4.860 1.00 0.00 C ATOM 360 CD LYS A 24 -3.094 -4.643 -4.892 1.00 0.00 C ATOM 361 CE LYS A 24 -3.934 -4.646 -6.174 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.788 -5.869 -6.241 1.00 0.00 N ATOM 0 H LYS A 24 -1.020 -4.224 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.471 -7.052 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.833 -4.399 -3.947 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.004 -5.794 -4.611 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.870 -6.133 -5.875 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.641 -6.704 -4.409 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.750 -4.669 -4.022 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.520 -3.718 -4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.562 -3.756 -6.206 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.279 -4.605 -7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.457 -5.782 -7.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.187 -6.705 -6.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.316 -5.973 -5.351 1.00 0.00 H new ATOM 376 N ALA A 25 1.035 -6.126 -1.160 1.00 0.00 N ATOM 377 CA ALA A 25 2.435 -6.407 -0.700 1.00 0.00 C ATOM 378 C ALA A 25 2.925 -7.807 -1.101 1.00 0.00 C ATOM 379 O ALA A 25 3.965 -7.913 -1.732 1.00 0.00 O ATOM 380 CB ALA A 25 2.502 -6.237 0.821 1.00 0.00 C ATOM 0 H ALA A 25 0.475 -5.625 -0.471 1.00 0.00 H new ATOM 0 HA ALA A 25 3.097 -5.696 -1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.516 -6.439 1.165 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.226 -5.216 1.086 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.812 -6.934 1.296 1.00 0.00 H new ATOM 386 N LYS A 26 2.194 -8.844 -0.747 1.00 0.00 N ATOM 387 CA LYS A 26 2.565 -10.253 -1.081 1.00 0.00 C ATOM 388 C LYS A 26 2.662 -10.440 -2.604 1.00 0.00 C ATOM 389 O LYS A 26 3.559 -11.116 -3.073 1.00 0.00 O ATOM 390 CB LYS A 26 1.524 -11.220 -0.508 1.00 0.00 C ATOM 391 CG LYS A 26 2.200 -12.266 0.388 1.00 0.00 C ATOM 392 CD LYS A 26 2.176 -11.810 1.850 1.00 0.00 C ATOM 393 CE LYS A 26 2.708 -12.925 2.761 1.00 0.00 C ATOM 394 NZ LYS A 26 1.804 -13.123 3.935 1.00 0.00 N ATOM 0 H LYS A 26 1.324 -8.762 -0.221 1.00 0.00 H new ATOM 0 HA LYS A 26 3.538 -10.467 -0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.781 -10.666 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.994 -11.716 -1.321 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.688 -13.223 0.290 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.230 -12.420 0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.783 -10.912 1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.159 -11.547 2.140 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.789 -13.854 2.197 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.711 -12.673 3.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.181 -13.881 4.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.747 -12.240 4.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.855 -13.386 3.602 1.00 0.00 H new ATOM 408 N GLN A 27 1.755 -9.847 -3.349 1.00 0.00 N ATOM 409 CA GLN A 27 1.735 -9.941 -4.849 1.00 0.00 C ATOM 410 C GLN A 27 3.050 -9.443 -5.464 1.00 0.00 C ATOM 411 O GLN A 27 3.461 -9.921 -6.506 1.00 0.00 O ATOM 412 CB GLN A 27 0.690 -8.998 -5.454 1.00 0.00 C ATOM 413 CG GLN A 27 -0.704 -9.194 -4.858 1.00 0.00 C ATOM 414 CD GLN A 27 -1.779 -9.145 -5.951 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.763 -9.850 -5.866 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.663 -8.349 -6.984 1.00 0.00 N ATOM 0 H GLN A 27 0.999 -9.280 -2.964 1.00 0.00 H new ATOM 0 HA GLN A 27 1.538 -10.992 -5.061 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.005 -7.966 -5.297 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.645 -9.157 -6.531 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.751 -10.152 -4.339 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.899 -8.420 -4.116 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.844 -7.748 -7.075 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.392 -8.330 -7.698 1.00 0.00 H new ATOM 425 N TYR A 28 3.679 -8.480 -4.834 1.00 0.00 N ATOM 426 CA TYR A 28 4.943 -7.889 -5.336 1.00 0.00 C ATOM 427 C TYR A 28 6.177 -8.540 -4.691 1.00 0.00 C ATOM 428 O TYR A 28 6.585 -9.596 -5.145 1.00 0.00 O ATOM 429 CB TYR A 28 4.758 -6.388 -5.072 1.00 0.00 C ATOM 430 CG TYR A 28 3.558 -5.891 -5.854 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.474 -6.108 -7.234 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.523 -5.213 -5.199 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.369 -5.655 -7.958 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.420 -4.759 -5.925 1.00 0.00 C ATOM 435 CZ TYR A 28 1.337 -4.976 -7.302 1.00 0.00 C ATOM 436 OH TYR A 28 0.236 -4.522 -7.998 1.00 0.00 O ATOM 0 H TYR A 28 3.349 -8.070 -3.960 1.00 0.00 H new ATOM 0 HA TYR A 28 5.136 -8.066 -6.394 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.613 -6.209 -4.007 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.653 -5.841 -5.369 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.270 -6.630 -7.743 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.578 -5.041 -4.134 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.311 -5.829 -9.022 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.624 -4.235 -5.417 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.380 -4.075 -7.381 1.00 0.00 H new ATOM 446 N ARG A 29 6.765 -7.949 -3.673 1.00 0.00 N ATOM 447 CA ARG A 29 7.969 -8.516 -2.991 1.00 0.00 C ATOM 448 C ARG A 29 8.177 -7.895 -1.601 1.00 0.00 C ATOM 449 O ARG A 29 9.287 -7.612 -1.183 1.00 0.00 O ATOM 450 CB ARG A 29 9.202 -8.349 -3.892 1.00 0.00 C ATOM 451 CG ARG A 29 9.592 -9.695 -4.506 1.00 0.00 C ATOM 452 CD ARG A 29 11.039 -10.038 -4.141 1.00 0.00 C ATOM 453 NE ARG A 29 11.226 -11.519 -4.142 1.00 0.00 N ATOM 454 CZ ARG A 29 11.054 -12.209 -3.045 1.00 0.00 C ATOM 455 NH1 ARG A 29 9.857 -12.636 -2.733 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.081 -12.464 -2.277 1.00 0.00 N ATOM 0 H ARG A 29 6.445 -7.066 -3.276 1.00 0.00 H new ATOM 0 HA ARG A 29 7.810 -9.582 -2.826 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.990 -7.628 -4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.034 -7.950 -3.312 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.923 -10.476 -4.146 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.481 -9.655 -5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.722 -9.576 -4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.281 -9.633 -3.159 1.00 0.00 H new ATOM 0 HE ARG A 29 11.490 -11.996 -5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.067 -12.430 -3.344 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.714 -13.175 -1.879 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.008 -12.125 -2.536 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.955 -13.002 -1.419 1.00 0.00 H new ATOM 470 N VAL A 30 7.094 -7.702 -0.893 1.00 0.00 N ATOM 471 CA VAL A 30 7.125 -7.119 0.480 1.00 0.00 C ATOM 472 C VAL A 30 6.235 -8.018 1.365 1.00 0.00 C ATOM 473 O VAL A 30 5.347 -7.586 2.072 1.00 0.00 O ATOM 474 CB VAL A 30 6.717 -5.627 0.433 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.197 -4.910 -0.830 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.212 -5.413 0.455 1.00 0.00 C ATOM 0 H VAL A 30 6.157 -7.933 -1.224 1.00 0.00 H new ATOM 0 HA VAL A 30 8.123 -7.109 0.918 1.00 0.00 H new ATOM 0 HB VAL A 30 7.189 -5.221 1.327 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.878 -3.868 -0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.285 -4.955 -0.883 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.771 -5.395 -1.708 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.996 -4.345 0.420 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.762 -5.903 -0.409 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.798 -5.837 1.370 1.00 0.00 H new ATOM 486 N SER A 31 6.500 -9.305 1.293 1.00 0.00 N ATOM 487 CA SER A 31 5.786 -10.396 2.036 1.00 0.00 C ATOM 488 C SER A 31 5.413 -10.054 3.490 1.00 0.00 C ATOM 489 O SER A 31 4.375 -10.487 3.966 1.00 0.00 O ATOM 490 CB SER A 31 6.658 -11.656 1.960 1.00 0.00 C ATOM 491 OG SER A 31 5.977 -12.775 2.523 1.00 0.00 O ATOM 0 H SER A 31 7.246 -9.666 0.698 1.00 0.00 H new ATOM 0 HA SER A 31 4.820 -10.550 1.555 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.914 -11.865 0.921 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.595 -11.489 2.492 1.00 0.00 H new ATOM 0 HG SER A 31 6.548 -13.569 2.464 1.00 0.00 H new ATOM 497 N ASP A 32 6.236 -9.296 4.174 1.00 0.00 N ATOM 498 CA ASP A 32 5.963 -8.902 5.597 1.00 0.00 C ATOM 499 C ASP A 32 6.825 -7.724 6.053 1.00 0.00 C ATOM 500 O ASP A 32 6.316 -6.822 6.694 1.00 0.00 O ATOM 501 CB ASP A 32 6.198 -10.084 6.543 1.00 0.00 C ATOM 502 CG ASP A 32 4.965 -10.290 7.430 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.827 -9.557 8.396 1.00 0.00 O ATOM 504 OD2 ASP A 32 4.179 -11.175 7.131 1.00 0.00 O ATOM 0 H ASP A 32 7.108 -8.924 3.797 1.00 0.00 H new ATOM 0 HA ASP A 32 4.918 -8.595 5.634 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.399 -10.988 5.968 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.076 -9.898 7.162 1.00 0.00 H new ATOM 509 N LYS A 33 8.095 -7.753 5.724 1.00 0.00 N ATOM 510 CA LYS A 33 9.092 -6.691 6.081 1.00 0.00 C ATOM 511 C LYS A 33 8.486 -5.291 5.925 1.00 0.00 C ATOM 512 O LYS A 33 8.481 -4.521 6.868 1.00 0.00 O ATOM 513 CB LYS A 33 10.287 -6.820 5.139 1.00 0.00 C ATOM 514 CG LYS A 33 11.015 -8.154 5.338 1.00 0.00 C ATOM 515 CD LYS A 33 11.286 -8.783 3.967 1.00 0.00 C ATOM 516 CE LYS A 33 12.782 -9.072 3.791 1.00 0.00 C ATOM 517 NZ LYS A 33 13.553 -7.807 3.605 1.00 0.00 N ATOM 0 H LYS A 33 8.504 -8.519 5.189 1.00 0.00 H new ATOM 0 HA LYS A 33 9.393 -6.822 7.120 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.948 -6.739 4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.980 -5.996 5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.952 -7.996 5.872 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.411 -8.826 5.948 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.717 -9.707 3.866 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.945 -8.112 3.179 1.00 0.00 H new ATOM 0 HE2 LYS A 33 13.158 -9.606 4.664 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.931 -9.723 2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.562 -8.030 3.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.208 -7.311 2.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.427 -7.198 4.439 1.00 0.00 H new ATOM 531 N THR A 34 7.983 -4.988 4.748 1.00 0.00 N ATOM 532 CA THR A 34 7.356 -3.658 4.475 1.00 0.00 C ATOM 533 C THR A 34 5.873 -3.684 4.865 1.00 0.00 C ATOM 534 O THR A 34 5.336 -2.621 5.084 1.00 0.00 O ATOM 535 CB THR A 34 7.535 -3.248 3.000 1.00 0.00 C ATOM 536 OG1 THR A 34 8.333 -2.078 2.939 1.00 0.00 O ATOM 537 CG2 THR A 34 6.209 -2.956 2.281 1.00 0.00 C ATOM 0 H THR A 34 7.983 -5.624 3.950 1.00 0.00 H new ATOM 0 HA THR A 34 7.861 -2.908 5.084 1.00 0.00 H new ATOM 0 HB THR A 34 8.005 -4.093 2.497 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.957 -2.146 2.186 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.410 -2.674 1.248 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.582 -3.847 2.298 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.693 -2.140 2.786 1.00 0.00 H new ATOM 545 N VAL A 35 5.217 -4.826 4.951 1.00 0.00 N ATOM 546 CA VAL A 35 3.773 -4.871 5.328 1.00 0.00 C ATOM 547 C VAL A 35 3.631 -4.111 6.648 1.00 0.00 C ATOM 548 O VAL A 35 3.151 -3.000 6.642 1.00 0.00 O ATOM 549 CB VAL A 35 3.322 -6.336 5.440 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.878 -6.441 5.924 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.391 -6.983 4.061 1.00 0.00 C ATOM 0 H VAL A 35 5.635 -5.739 4.771 1.00 0.00 H new ATOM 0 HA VAL A 35 3.135 -4.403 4.578 1.00 0.00 H new ATOM 0 HB VAL A 35 3.979 -6.833 6.154 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.592 -7.491 5.992 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.789 -5.977 6.906 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.220 -5.931 5.220 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.073 -8.023 4.131 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.735 -6.448 3.375 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.415 -6.941 3.690 1.00 0.00 H new ATOM 561 N GLU A 36 4.045 -4.670 7.752 1.00 0.00 N ATOM 562 CA GLU A 36 3.928 -3.943 9.061 1.00 0.00 C ATOM 563 C GLU A 36 4.616 -2.559 9.015 1.00 0.00 C ATOM 564 O GLU A 36 4.151 -1.629 9.645 1.00 0.00 O ATOM 565 CB GLU A 36 4.495 -4.795 10.205 1.00 0.00 C ATOM 566 CG GLU A 36 5.841 -5.426 9.815 1.00 0.00 C ATOM 567 CD GLU A 36 6.842 -5.299 10.965 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.456 -4.249 11.081 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.981 -6.255 11.710 1.00 0.00 O ATOM 0 H GLU A 36 4.461 -5.600 7.810 1.00 0.00 H new ATOM 0 HA GLU A 36 2.868 -3.772 9.246 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.624 -4.176 11.093 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.784 -5.580 10.464 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.698 -6.477 9.563 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.236 -4.936 8.925 1.00 0.00 H new ATOM 576 N LYS A 37 5.700 -2.434 8.279 1.00 0.00 N ATOM 577 CA LYS A 37 6.486 -1.161 8.127 1.00 0.00 C ATOM 578 C LYS A 37 5.684 -0.049 7.420 1.00 0.00 C ATOM 579 O LYS A 37 5.507 1.043 7.932 1.00 0.00 O ATOM 580 CB LYS A 37 7.701 -1.495 7.249 1.00 0.00 C ATOM 581 CG LYS A 37 8.800 -0.440 7.369 1.00 0.00 C ATOM 582 CD LYS A 37 9.903 -0.745 6.350 1.00 0.00 C ATOM 583 CE LYS A 37 11.202 -0.032 6.744 1.00 0.00 C ATOM 584 NZ LYS A 37 11.795 -0.652 7.969 1.00 0.00 N ATOM 0 H LYS A 37 6.093 -3.211 7.747 1.00 0.00 H new ATOM 0 HA LYS A 37 6.754 -0.795 9.118 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.099 -2.468 7.536 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.386 -1.574 6.209 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.388 0.553 7.191 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.211 -0.439 8.379 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.072 -1.821 6.297 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.590 -0.423 5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.916 -0.085 5.922 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.002 1.024 6.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.811 -0.434 8.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.324 -0.271 8.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.663 -1.683 7.935 1.00 0.00 H new ATOM 598 N VAL A 38 5.229 -0.361 6.234 1.00 0.00 N ATOM 599 CA VAL A 38 4.444 0.553 5.355 1.00 0.00 C ATOM 600 C VAL A 38 2.946 0.499 5.680 1.00 0.00 C ATOM 601 O VAL A 38 2.310 1.535 5.626 1.00 0.00 O ATOM 602 CB VAL A 38 4.741 0.136 3.903 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.994 0.989 2.884 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.234 0.264 3.596 1.00 0.00 C ATOM 0 H VAL A 38 5.384 -1.278 5.815 1.00 0.00 H new ATOM 0 HA VAL A 38 4.735 1.591 5.515 1.00 0.00 H new ATOM 0 HB VAL A 38 4.409 -0.899 3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.240 0.652 1.877 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.920 0.893 3.047 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.287 2.033 2.999 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.420 -0.036 2.565 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.547 1.299 3.735 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.800 -0.380 4.269 1.00 0.00 H new ATOM 614 N MET A 39 2.390 -0.651 6.010 1.00 0.00 N ATOM 615 CA MET A 39 0.928 -0.743 6.338 1.00 0.00 C ATOM 616 C MET A 39 0.660 0.093 7.590 1.00 0.00 C ATOM 617 O MET A 39 -0.343 0.779 7.663 1.00 0.00 O ATOM 618 CB MET A 39 0.458 -2.180 6.597 1.00 0.00 C ATOM 619 CG MET A 39 0.755 -3.124 5.426 1.00 0.00 C ATOM 620 SD MET A 39 -0.708 -3.304 4.373 1.00 0.00 S ATOM 621 CE MET A 39 0.110 -4.115 2.977 1.00 0.00 C ATOM 0 H MET A 39 2.894 -1.536 6.066 1.00 0.00 H new ATOM 0 HA MET A 39 0.375 -0.374 5.474 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.944 -2.560 7.496 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.614 -2.177 6.792 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.587 -2.735 4.839 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.060 -4.099 5.805 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.438 -3.900 2.059 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.130 -3.742 2.886 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.131 -5.192 3.143 1.00 0.00 H new ATOM 631 N ALA A 40 1.566 0.034 8.546 1.00 0.00 N ATOM 632 CA ALA A 40 1.443 0.810 9.817 1.00 0.00 C ATOM 633 C ALA A 40 1.247 2.298 9.490 1.00 0.00 C ATOM 634 O ALA A 40 0.568 2.969 10.237 1.00 0.00 O ATOM 635 CB ALA A 40 2.718 0.660 10.653 1.00 0.00 C ATOM 0 H ALA A 40 2.408 -0.539 8.489 1.00 0.00 H new ATOM 0 HA ALA A 40 0.590 0.429 10.378 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.617 1.230 11.577 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.875 -0.392 10.891 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.571 1.035 10.087 1.00 0.00 H new ATOM 641 N VAL A 41 1.820 2.784 8.405 1.00 0.00 N ATOM 642 CA VAL A 41 1.703 4.208 7.974 1.00 0.00 C ATOM 643 C VAL A 41 0.420 4.379 7.141 1.00 0.00 C ATOM 644 O VAL A 41 -0.280 5.356 7.331 1.00 0.00 O ATOM 645 CB VAL A 41 3.012 4.556 7.229 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.810 4.953 5.768 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.744 5.685 7.958 1.00 0.00 C ATOM 0 H VAL A 41 2.389 2.216 7.778 1.00 0.00 H new ATOM 0 HA VAL A 41 1.599 4.907 8.804 1.00 0.00 H new ATOM 0 HB VAL A 41 3.605 3.641 7.227 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.775 5.182 5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.343 4.129 5.228 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.167 5.832 5.715 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.665 5.924 7.427 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.106 6.568 7.994 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.983 5.368 8.973 1.00 0.00 H new ATOM 657 N VAL A 42 0.089 3.469 6.244 1.00 0.00 N ATOM 658 CA VAL A 42 -1.158 3.608 5.423 1.00 0.00 C ATOM 659 C VAL A 42 -2.368 3.706 6.360 1.00 0.00 C ATOM 660 O VAL A 42 -3.128 4.652 6.253 1.00 0.00 O ATOM 661 CB VAL A 42 -1.329 2.427 4.449 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.561 2.627 3.560 1.00 0.00 C ATOM 663 CG2 VAL A 42 -0.108 2.298 3.534 1.00 0.00 C ATOM 0 H VAL A 42 0.637 2.631 6.048 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.080 4.515 4.823 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.445 1.527 5.053 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.661 1.780 2.881 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.452 2.699 4.184 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.448 3.544 2.982 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.250 1.458 2.854 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.013 3.215 2.957 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.783 2.129 4.138 1.00 0.00 H new ATOM 673 N ARG A 43 -2.541 2.759 7.251 1.00 0.00 N ATOM 674 CA ARG A 43 -3.689 2.792 8.192 1.00 0.00 C ATOM 675 C ARG A 43 -3.475 3.771 9.364 1.00 0.00 C ATOM 676 O ARG A 43 -4.420 4.059 10.075 1.00 0.00 O ATOM 677 CB ARG A 43 -4.001 1.369 8.660 1.00 0.00 C ATOM 678 CG ARG A 43 -2.824 0.758 9.429 1.00 0.00 C ATOM 679 CD ARG A 43 -3.232 0.479 10.877 1.00 0.00 C ATOM 680 NE ARG A 43 -2.050 0.679 11.763 1.00 0.00 N ATOM 681 CZ ARG A 43 -2.037 1.660 12.623 1.00 0.00 C ATOM 682 NH1 ARG A 43 -2.747 1.572 13.720 1.00 0.00 N ATOM 683 NH2 ARG A 43 -1.310 2.716 12.369 1.00 0.00 N ATOM 0 H ARG A 43 -1.922 1.956 7.362 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.558 3.181 7.662 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.886 1.380 9.296 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.236 0.745 7.798 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.506 -0.167 8.948 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.973 1.438 9.407 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.042 1.145 11.175 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.606 -0.540 10.973 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.251 0.049 11.697 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.307 0.739 13.899 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.740 2.337 14.395 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.764 2.764 11.509 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.289 3.492 13.031 1.00 0.00 H new ATOM 697 N GLU A 44 -2.276 4.288 9.561 1.00 0.00 N ATOM 698 CA GLU A 44 -1.982 5.262 10.662 1.00 0.00 C ATOM 699 C GLU A 44 -2.636 6.573 10.229 1.00 0.00 C ATOM 700 O GLU A 44 -3.351 7.206 10.982 1.00 0.00 O ATOM 701 CB GLU A 44 -0.457 5.413 10.835 1.00 0.00 C ATOM 702 CG GLU A 44 0.008 6.835 11.186 1.00 0.00 C ATOM 703 CD GLU A 44 -0.189 7.141 12.677 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.714 6.853 13.447 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.235 7.663 13.026 1.00 0.00 O ATOM 0 H GLU A 44 -1.467 4.064 8.982 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.370 4.936 11.627 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.124 4.732 11.618 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.033 5.102 9.912 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.060 6.949 10.926 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.548 7.558 10.589 1.00 0.00 H new ATOM 712 N HIS A 45 -2.379 6.953 9.001 1.00 0.00 N ATOM 713 CA HIS A 45 -2.934 8.198 8.407 1.00 0.00 C ATOM 714 C HIS A 45 -4.318 7.916 7.801 1.00 0.00 C ATOM 715 O HIS A 45 -5.092 8.837 7.609 1.00 0.00 O ATOM 716 CB HIS A 45 -1.936 8.630 7.336 1.00 0.00 C ATOM 717 CG HIS A 45 -0.584 8.853 7.969 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.300 9.921 8.803 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.575 8.123 7.898 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.982 9.797 9.195 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.565 8.719 8.672 1.00 0.00 N ATOM 0 H HIS A 45 -1.782 6.425 8.365 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.069 8.984 9.149 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.865 7.867 6.561 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.278 9.545 6.852 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.944 10.665 9.071 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.701 7.217 7.324 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.480 10.491 9.856 1.00 0.00 H new ATOM 729 N ASN A 46 -4.607 6.662 7.506 1.00 0.00 N ATOM 730 CA ASN A 46 -5.897 6.188 6.908 1.00 0.00 C ATOM 731 C ASN A 46 -5.963 6.545 5.413 1.00 0.00 C ATOM 732 O ASN A 46 -7.019 6.800 4.854 1.00 0.00 O ATOM 733 CB ASN A 46 -7.074 6.793 7.676 1.00 0.00 C ATOM 734 CG ASN A 46 -8.254 5.816 7.810 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.364 4.833 7.102 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.170 6.044 8.710 1.00 0.00 N ATOM 0 H ASN A 46 -3.948 5.901 7.671 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.953 5.102 6.989 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.740 7.093 8.669 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.410 7.696 7.167 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.958 5.404 8.809 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.098 6.862 9.315 1.00 0.00 H new ATOM 743 N TYR A 47 -4.818 6.555 4.774 1.00 0.00 N ATOM 744 CA TYR A 47 -4.702 6.879 3.318 1.00 0.00 C ATOM 745 C TYR A 47 -5.328 5.768 2.458 1.00 0.00 C ATOM 746 O TYR A 47 -5.274 4.599 2.805 1.00 0.00 O ATOM 747 CB TYR A 47 -3.227 7.069 2.953 1.00 0.00 C ATOM 748 CG TYR A 47 -3.098 7.699 1.585 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.739 8.910 1.300 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.332 7.062 0.606 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.614 9.484 0.029 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.204 7.634 -0.665 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.846 8.845 -0.953 1.00 0.00 C ATOM 754 OH TYR A 47 -2.717 9.410 -2.207 1.00 0.00 O ATOM 0 H TYR A 47 -3.926 6.343 5.221 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.245 7.803 3.119 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.740 7.699 3.697 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.716 6.106 2.966 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.329 9.401 2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.838 6.128 0.830 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.109 10.418 -0.194 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.611 7.142 -1.422 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.150 8.839 -2.766 1.00 0.00 H new ATOM 764 N HIS A 48 -5.923 6.150 1.349 1.00 0.00 N ATOM 765 CA HIS A 48 -6.581 5.176 0.421 1.00 0.00 C ATOM 766 C HIS A 48 -5.742 4.933 -0.846 1.00 0.00 C ATOM 767 O HIS A 48 -5.082 5.836 -1.332 1.00 0.00 O ATOM 768 CB HIS A 48 -7.958 5.711 0.009 1.00 0.00 C ATOM 769 CG HIS A 48 -8.900 5.777 1.185 1.00 0.00 C ATOM 770 ND1 HIS A 48 -10.136 6.395 1.092 1.00 0.00 N ATOM 771 CD2 HIS A 48 -8.815 5.316 2.479 1.00 0.00 C ATOM 772 CE1 HIS A 48 -10.738 6.293 2.289 1.00 0.00 C ATOM 773 NE2 HIS A 48 -9.977 5.644 3.173 1.00 0.00 N ATOM 0 H HIS A 48 -5.980 7.121 1.043 1.00 0.00 H new ATOM 0 HA HIS A 48 -6.679 4.229 0.952 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -7.848 6.704 -0.427 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.383 5.069 -0.763 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.974 4.781 2.894 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.719 6.688 2.509 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -10.199 5.434 4.146 1.00 0.00 H new ATOM 781 N PRO A 49 -5.794 3.718 -1.354 1.00 0.00 N ATOM 782 CA PRO A 49 -5.048 3.313 -2.583 1.00 0.00 C ATOM 783 C PRO A 49 -5.686 3.844 -3.879 1.00 0.00 C ATOM 784 O PRO A 49 -6.758 4.425 -3.877 1.00 0.00 O ATOM 785 CB PRO A 49 -5.089 1.787 -2.535 1.00 0.00 C ATOM 786 CG PRO A 49 -6.314 1.406 -1.696 1.00 0.00 C ATOM 787 CD PRO A 49 -6.594 2.598 -0.777 1.00 0.00 C ATOM 0 HA PRO A 49 -4.039 3.724 -2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.163 1.370 -3.539 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -4.177 1.389 -2.091 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.173 1.197 -2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.122 0.504 -1.115 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -7.656 2.840 -0.756 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.295 2.385 0.249 1.00 0.00 H new ATOM 795 N ASN A 50 -5.003 3.628 -4.982 1.00 0.00 N ATOM 796 CA ASN A 50 -5.490 4.079 -6.326 1.00 0.00 C ATOM 797 C ASN A 50 -6.658 3.202 -6.800 1.00 0.00 C ATOM 798 O ASN A 50 -6.691 2.011 -6.533 1.00 0.00 O ATOM 799 CB ASN A 50 -4.354 3.999 -7.353 1.00 0.00 C ATOM 800 CG ASN A 50 -4.570 5.059 -8.435 1.00 0.00 C ATOM 801 OD1 ASN A 50 -4.962 4.742 -9.541 1.00 0.00 O ATOM 802 ND2 ASN A 50 -4.335 6.315 -8.168 1.00 0.00 N ATOM 0 H ASN A 50 -4.105 3.145 -5.005 1.00 0.00 H new ATOM 0 HA ASN A 50 -5.830 5.110 -6.235 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -3.394 4.156 -6.862 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -4.324 3.006 -7.802 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.480 7.025 -8.886 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -4.006 6.587 -7.242 1.00 0.00 H new ATOM 809 N ALA A 51 -7.604 3.794 -7.496 1.00 0.00 N ATOM 810 CA ALA A 51 -8.788 3.060 -8.014 1.00 0.00 C ATOM 811 C ALA A 51 -8.388 2.147 -9.177 1.00 0.00 C ATOM 812 O ALA A 51 -7.683 2.546 -10.089 1.00 0.00 O ATOM 813 CB ALA A 51 -9.876 4.031 -8.476 1.00 0.00 C ATOM 0 H ALA A 51 -7.596 4.787 -7.729 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.184 2.452 -7.200 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -10.731 3.468 -8.850 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -10.190 4.652 -7.637 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -9.484 4.666 -9.270 1.00 0.00 H new ATOM 819 N VAL A 52 -8.856 0.929 -9.109 1.00 0.00 N ATOM 820 CA VAL A 52 -8.580 -0.112 -10.139 1.00 0.00 C ATOM 821 C VAL A 52 -9.837 -0.982 -10.307 1.00 0.00 C ATOM 822 O VAL A 52 -10.135 -1.832 -9.483 1.00 0.00 O ATOM 823 CB VAL A 52 -7.366 -0.987 -9.770 1.00 0.00 C ATOM 824 CG1 VAL A 52 -6.708 -1.518 -11.046 1.00 0.00 C ATOM 825 CG2 VAL A 52 -6.304 -0.205 -8.985 1.00 0.00 C ATOM 0 H VAL A 52 -9.446 0.601 -8.344 1.00 0.00 H new ATOM 0 HA VAL A 52 -8.334 0.385 -11.078 1.00 0.00 H new ATOM 0 HB VAL A 52 -7.738 -1.799 -9.145 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -5.850 -2.136 -10.783 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -7.428 -2.116 -11.605 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -6.377 -0.681 -11.660 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -5.468 -0.864 -8.748 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.948 0.630 -9.588 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -6.740 0.174 -8.061 1.00 0.00 H new ATOM 835 N ALA A 53 -10.561 -0.752 -11.377 1.00 0.00 N ATOM 836 CA ALA A 53 -11.816 -1.519 -11.675 1.00 0.00 C ATOM 837 C ALA A 53 -11.505 -2.891 -12.298 1.00 0.00 C ATOM 838 O ALA A 53 -10.387 -3.151 -12.711 1.00 0.00 O ATOM 839 CB ALA A 53 -12.693 -0.707 -12.634 1.00 0.00 C ATOM 0 H ALA A 53 -10.329 -0.046 -12.075 1.00 0.00 H new ATOM 0 HA ALA A 53 -12.342 -1.688 -10.735 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -13.605 -1.263 -12.852 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -12.950 0.247 -12.173 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -12.148 -0.527 -13.561 1.00 0.00 H new ATOM 845 N ALA A 54 -12.502 -3.754 -12.354 1.00 0.00 N ATOM 846 CA ALA A 54 -12.373 -5.132 -12.926 1.00 0.00 C ATOM 847 C ALA A 54 -11.606 -5.134 -14.258 1.00 0.00 C ATOM 848 O ALA A 54 -10.762 -5.989 -14.463 1.00 0.00 O ATOM 849 CB ALA A 54 -13.763 -5.739 -13.141 1.00 0.00 C ATOM 0 H ALA A 54 -13.439 -3.543 -12.009 1.00 0.00 H new ATOM 0 HA ALA A 54 -11.807 -5.730 -12.211 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -13.662 -6.741 -13.557 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -14.288 -5.793 -12.187 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -14.330 -5.115 -13.832 1.00 0.00 H new ATOM 855 N GLY A 55 -11.896 -4.193 -15.135 1.00 0.00 N ATOM 856 CA GLY A 55 -11.214 -4.094 -16.462 1.00 0.00 C ATOM 857 C GLY A 55 -11.479 -5.358 -17.285 1.00 0.00 C ATOM 858 O GLY A 55 -10.558 -6.109 -17.553 1.00 0.00 O ATOM 0 H GLY A 55 -12.599 -3.471 -14.975 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -11.575 -3.218 -17.001 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -10.142 -3.962 -16.320 1.00 0.00 H new ATOM 862 N LEU A 56 -12.716 -5.579 -17.672 1.00 0.00 N ATOM 863 CA LEU A 56 -13.095 -6.784 -18.479 1.00 0.00 C ATOM 864 C LEU A 56 -12.885 -6.577 -19.996 1.00 0.00 C ATOM 865 O LEU A 56 -13.385 -7.360 -20.788 1.00 0.00 O ATOM 866 CB LEU A 56 -14.561 -7.125 -18.171 1.00 0.00 C ATOM 867 CG LEU A 56 -14.665 -8.503 -17.509 1.00 0.00 C ATOM 868 CD1 LEU A 56 -16.055 -8.675 -16.892 1.00 0.00 C ATOM 869 CD2 LEU A 56 -14.439 -9.604 -18.551 1.00 0.00 C ATOM 0 H LEU A 56 -13.496 -4.958 -17.456 1.00 0.00 H new ATOM 0 HA LEU A 56 -12.442 -7.611 -18.199 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -14.986 -6.367 -17.514 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -15.144 -7.113 -19.092 1.00 0.00 H new ATOM 0 HG LEU A 56 -13.905 -8.578 -16.731 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -16.126 -9.656 -16.422 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -16.219 -7.901 -16.142 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -16.812 -8.591 -17.672 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -14.515 -10.580 -18.071 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -15.194 -9.525 -19.334 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.448 -9.491 -18.990 1.00 0.00 H new ATOM 881 N ARG A 57 -12.164 -5.554 -20.409 1.00 0.00 N ATOM 882 CA ARG A 57 -11.915 -5.288 -21.861 1.00 0.00 C ATOM 883 C ARG A 57 -10.475 -5.634 -22.276 1.00 0.00 C ATOM 884 O ARG A 57 -10.271 -5.964 -23.431 1.00 0.00 O ATOM 885 CB ARG A 57 -12.191 -3.812 -22.165 1.00 0.00 C ATOM 886 CG ARG A 57 -13.695 -3.593 -22.362 1.00 0.00 C ATOM 887 CD ARG A 57 -14.023 -3.453 -23.853 1.00 0.00 C ATOM 888 NE ARG A 57 -14.154 -4.803 -24.477 1.00 0.00 N ATOM 889 CZ ARG A 57 -13.538 -5.081 -25.598 1.00 0.00 C ATOM 890 NH1 ARG A 57 -12.322 -5.563 -25.567 1.00 0.00 N ATOM 891 NH2 ARG A 57 -14.150 -4.872 -26.738 1.00 0.00 N ATOM 0 H ARG A 57 -11.729 -4.878 -19.781 1.00 0.00 H new ATOM 0 HA ARG A 57 -12.587 -5.927 -22.433 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -11.828 -3.189 -21.348 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -11.650 -3.509 -23.061 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -14.250 -4.430 -21.938 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -14.012 -2.697 -21.828 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -14.950 -2.894 -23.979 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -13.239 -2.886 -24.355 1.00 0.00 H new ATOM 0 HE ARG A 57 -14.729 -5.515 -24.026 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -11.858 -5.720 -24.672 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -11.838 -5.781 -26.438 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -15.098 -4.496 -26.746 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -13.678 -5.085 -27.617 1.00 0.00 H new ATOM 905 N LEU A 58 -9.508 -5.558 -21.382 1.00 0.00 N ATOM 906 CA LEU A 58 -8.086 -5.874 -21.716 1.00 0.00 C ATOM 907 C LEU A 58 -7.784 -7.384 -21.671 1.00 0.00 C ATOM 908 O LEU A 58 -8.560 -8.159 -21.136 1.00 0.00 O ATOM 909 CB LEU A 58 -7.140 -5.115 -20.771 1.00 0.00 C ATOM 910 CG LEU A 58 -7.245 -5.625 -19.325 1.00 0.00 C ATOM 911 CD1 LEU A 58 -5.878 -6.121 -18.844 1.00 0.00 C ATOM 912 CD2 LEU A 58 -7.720 -4.492 -18.409 1.00 0.00 C ATOM 0 H LEU A 58 -9.657 -5.282 -20.411 1.00 0.00 H new ATOM 0 HA LEU A 58 -7.920 -5.548 -22.743 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.113 -5.224 -21.121 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -7.375 -4.051 -20.799 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.961 -6.447 -19.293 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -5.962 -6.481 -17.818 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -5.539 -6.933 -19.487 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -5.159 -5.303 -18.884 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.793 -4.858 -17.385 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.007 -3.668 -18.450 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -8.698 -4.142 -18.740 1.00 0.00 H new ATOM 924 N GLN A 59 -6.653 -7.772 -22.230 1.00 0.00 N ATOM 925 CA GLN A 59 -6.173 -9.194 -22.286 1.00 0.00 C ATOM 926 C GLN A 59 -6.900 -10.034 -23.355 1.00 0.00 C ATOM 927 O GLN A 59 -8.107 -9.914 -23.520 1.00 0.00 O ATOM 928 CB GLN A 59 -6.295 -9.843 -20.901 1.00 0.00 C ATOM 929 CG GLN A 59 -5.267 -10.968 -20.744 1.00 0.00 C ATOM 930 CD GLN A 59 -5.490 -11.681 -19.408 1.00 0.00 C ATOM 931 OE1 GLN A 59 -4.764 -11.460 -18.459 1.00 0.00 O ATOM 932 NE2 GLN A 59 -6.470 -12.535 -19.286 1.00 0.00 N ATOM 0 H GLN A 59 -6.010 -7.117 -22.674 1.00 0.00 H new ATOM 0 HA GLN A 59 -5.125 -9.169 -22.583 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.142 -9.092 -20.126 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -7.301 -10.240 -20.766 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -5.360 -11.677 -21.567 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.257 -10.561 -20.787 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -7.083 -12.725 -20.079 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.623 -13.012 -18.398 1.00 0.00 H new TER 941 GLN A 59