USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 445 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ -145:sc= -0.417 (180deg=-1.67) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -159:sc= 0.451 (180deg=-0.417) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 170:sc= 0.163 (180deg=0.136) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 9 GLN : amide:sc= -0.04 X(o=-0.04,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.315 X(o=-0.31,f=-0.0069) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.256) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.471 X(o=-0.47,f=-0.22) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -167:sc= 0.217 (180deg=-0.0657) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -1.94! F(o=-2.6,f=-1.9!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -36:sc= 0.0933 USER MOD Single : A 53 GLN : amide:sc=-0.00759 X(o=-0.0076,f=0) USER MOD Single : A 55 ASN : amide:sc= -0.376 K(o=-0.38,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -40.027 -17.228 7.122 1.00 0.00 N ATOM 2 CA MET A 1 -39.429 -16.032 6.503 1.00 0.00 C ATOM 3 C MET A 1 -39.122 -14.996 7.572 1.00 0.00 C ATOM 4 O MET A 1 -40.025 -14.434 8.193 1.00 0.00 O ATOM 5 CB MET A 1 -40.342 -15.487 5.410 1.00 0.00 C ATOM 6 CG MET A 1 -39.933 -15.958 4.049 1.00 0.00 C ATOM 7 SD MET A 1 -40.510 -17.673 3.799 1.00 0.00 S ATOM 8 CE MET A 1 -42.159 -17.354 3.146 1.00 0.00 C ATOM 0 H1 MET A 1 -40.389 -17.859 6.379 1.00 0.00 H new ATOM 0 H2 MET A 1 -39.305 -17.728 7.680 1.00 0.00 H new ATOM 0 H3 MET A 1 -40.809 -16.942 7.745 1.00 0.00 H new ATOM 0 HA MET A 1 -38.486 -16.299 6.025 1.00 0.00 H new ATOM 0 HB2 MET A 1 -41.368 -15.797 5.607 1.00 0.00 H new ATOM 0 HB3 MET A 1 -40.328 -14.397 5.436 1.00 0.00 H new ATOM 0 HG2 MET A 1 -40.356 -15.306 3.285 1.00 0.00 H new ATOM 0 HG3 MET A 1 -38.849 -15.909 3.946 1.00 0.00 H new ATOM 0 HE1 MET A 1 -42.657 -18.301 2.937 1.00 0.00 H new ATOM 0 HE2 MET A 1 -42.739 -16.794 3.880 1.00 0.00 H new ATOM 0 HE3 MET A 1 -42.080 -16.774 2.226 1.00 0.00 H new ATOM 20 N GLN A 2 -37.836 -14.855 7.883 1.00 0.00 N ATOM 21 CA GLN A 2 -37.411 -14.050 9.020 1.00 0.00 C ATOM 22 C GLN A 2 -36.068 -13.386 8.728 1.00 0.00 C ATOM 23 O GLN A 2 -35.249 -13.924 7.981 1.00 0.00 O ATOM 24 CB GLN A 2 -37.356 -14.852 10.323 1.00 0.00 C ATOM 25 CG GLN A 2 -37.914 -14.109 11.521 1.00 0.00 C ATOM 26 CD GLN A 2 -37.344 -14.590 12.833 1.00 0.00 C ATOM 27 OE1 GLN A 2 -36.572 -13.904 13.498 1.00 0.00 O ATOM 28 NE2 GLN A 2 -37.679 -15.832 13.174 1.00 0.00 N ATOM 0 H GLN A 2 -37.073 -15.288 7.363 1.00 0.00 H new ATOM 0 HA GLN A 2 -38.164 -13.276 9.166 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -37.912 -15.780 10.191 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -36.321 -15.126 10.527 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -37.707 -13.045 11.410 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -38.998 -14.222 11.539 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -38.324 -16.365 12.591 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -37.290 -16.251 14.019 1.00 0.00 H new ATOM 37 N ARG A 3 -35.759 -12.360 9.516 1.00 0.00 N ATOM 38 CA ARG A 3 -34.429 -11.766 9.510 1.00 0.00 C ATOM 39 C ARG A 3 -34.143 -11.119 8.158 1.00 0.00 C ATOM 40 O ARG A 3 -33.982 -11.811 7.151 1.00 0.00 O ATOM 41 CB ARG A 3 -33.344 -12.798 9.837 1.00 0.00 C ATOM 42 CG ARG A 3 -32.822 -12.738 11.266 1.00 0.00 C ATOM 43 CD ARG A 3 -31.466 -12.121 11.332 1.00 0.00 C ATOM 44 NE ARG A 3 -31.377 -11.104 12.370 1.00 0.00 N ATOM 45 CZ ARG A 3 -30.444 -10.150 12.381 1.00 0.00 C ATOM 46 NH1 ARG A 3 -29.649 -9.943 11.336 1.00 0.00 N ATOM 47 NH2 ARG A 3 -30.344 -9.350 13.443 1.00 0.00 N ATOM 0 H ARG A 3 -36.413 -11.924 10.166 1.00 0.00 H new ATOM 0 HA ARG A 3 -34.408 -11.002 10.287 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -33.742 -13.796 9.651 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -32.508 -12.656 9.152 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -33.514 -12.164 11.882 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -32.785 -13.745 11.682 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -30.724 -12.897 11.521 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -31.223 -11.676 10.367 1.00 0.00 H new ATOM 0 HE ARG A 3 -32.061 -11.122 13.126 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -29.744 -10.520 10.500 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -28.944 -9.207 11.370 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -30.976 -9.471 14.234 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -29.635 -8.617 13.464 1.00 0.00 H new ATOM 61 N GLY A 4 -33.837 -9.825 8.200 1.00 0.00 N ATOM 62 CA GLY A 4 -33.272 -9.137 7.045 1.00 0.00 C ATOM 63 C GLY A 4 -31.772 -9.394 6.956 1.00 0.00 C ATOM 64 O GLY A 4 -31.274 -10.411 7.440 1.00 0.00 O ATOM 0 H GLY A 4 -33.971 -9.234 9.020 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -33.761 -9.481 6.134 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -33.460 -8.066 7.123 1.00 0.00 H new ATOM 68 N ASN A 5 -31.096 -8.562 6.168 1.00 0.00 N ATOM 69 CA ASN A 5 -29.704 -8.807 5.818 1.00 0.00 C ATOM 70 C ASN A 5 -29.131 -7.618 5.054 1.00 0.00 C ATOM 71 O ASN A 5 -29.483 -7.383 3.896 1.00 0.00 O ATOM 72 CB ASN A 5 -29.529 -10.149 5.109 1.00 0.00 C ATOM 73 CG ASN A 5 -28.104 -10.409 4.660 1.00 0.00 C ATOM 74 OD1 ASN A 5 -27.252 -10.822 5.460 1.00 0.00 O ATOM 75 ND2 ASN A 5 -27.838 -10.176 3.375 1.00 0.00 N ATOM 0 H ASN A 5 -31.491 -7.714 5.761 1.00 0.00 H new ATOM 0 HA ASN A 5 -29.117 -8.895 6.732 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -29.843 -10.950 5.779 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -30.188 -10.182 4.241 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -26.899 -10.337 3.011 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -28.574 -9.836 2.755 1.00 0.00 H new ATOM 82 N PHE A 6 -28.085 -7.025 5.624 1.00 0.00 N ATOM 83 CA PHE A 6 -27.273 -6.053 4.902 1.00 0.00 C ATOM 84 C PHE A 6 -26.138 -5.549 5.788 1.00 0.00 C ATOM 85 O PHE A 6 -25.020 -6.063 5.735 1.00 0.00 O ATOM 86 CB PHE A 6 -28.081 -4.838 4.379 1.00 0.00 C ATOM 87 CG PHE A 6 -27.252 -3.924 3.524 1.00 0.00 C ATOM 88 CD1 PHE A 6 -26.312 -4.382 2.601 1.00 0.00 C ATOM 89 CD2 PHE A 6 -27.478 -2.551 3.649 1.00 0.00 C ATOM 90 CE1 PHE A 6 -25.553 -3.477 1.851 1.00 0.00 C ATOM 91 CE2 PHE A 6 -26.738 -1.637 2.915 1.00 0.00 C ATOM 92 CZ PHE A 6 -25.753 -2.099 2.040 1.00 0.00 C ATOM 0 H PHE A 6 -27.781 -7.201 6.582 1.00 0.00 H new ATOM 0 HA PHE A 6 -26.880 -6.580 4.033 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -28.935 -5.194 3.803 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -28.478 -4.278 5.225 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -26.169 -5.444 2.464 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -28.240 -2.197 4.327 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -24.824 -3.832 1.137 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -26.922 -0.578 3.019 1.00 0.00 H new ATOM 0 HZ PHE A 6 -25.139 -1.391 1.503 1.00 0.00 H new ATOM 102 N ARG A 7 -26.497 -4.696 6.744 1.00 0.00 N ATOM 103 CA ARG A 7 -25.580 -4.320 7.813 1.00 0.00 C ATOM 104 C ARG A 7 -24.376 -3.578 7.243 1.00 0.00 C ATOM 105 O ARG A 7 -24.094 -3.653 6.047 1.00 0.00 O ATOM 106 CB ARG A 7 -25.107 -5.544 8.609 1.00 0.00 C ATOM 107 CG ARG A 7 -26.226 -6.441 9.116 1.00 0.00 C ATOM 108 CD ARG A 7 -26.075 -7.843 8.634 1.00 0.00 C ATOM 109 NE ARG A 7 -24.769 -8.398 8.959 1.00 0.00 N ATOM 110 CZ ARG A 7 -24.194 -9.375 8.256 1.00 0.00 C ATOM 111 NH1 ARG A 7 -24.863 -10.048 7.324 1.00 0.00 N ATOM 112 NH2 ARG A 7 -22.936 -9.722 8.531 1.00 0.00 N ATOM 0 H ARG A 7 -27.414 -4.254 6.799 1.00 0.00 H new ATOM 0 HA ARG A 7 -26.122 -3.663 8.493 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -24.442 -6.135 7.980 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -24.519 -5.202 9.461 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -26.234 -6.431 10.206 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -27.187 -6.045 8.786 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -26.853 -8.464 9.078 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -26.222 -7.872 7.554 1.00 0.00 H new ATOM 0 HE ARG A 7 -24.269 -8.021 9.764 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -25.839 -9.821 7.133 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -24.400 -10.791 6.800 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -22.425 -9.242 9.272 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -22.485 -10.468 8.001 1.00 0.00 H new ATOM 126 N ASN A 8 -23.562 -3.036 8.145 1.00 0.00 N ATOM 127 CA ASN A 8 -22.260 -2.498 7.770 1.00 0.00 C ATOM 128 C ASN A 8 -21.464 -2.119 9.014 1.00 0.00 C ATOM 129 O ASN A 8 -22.005 -1.562 9.968 1.00 0.00 O ATOM 130 CB ASN A 8 -22.390 -1.375 6.743 1.00 0.00 C ATOM 131 CG ASN A 8 -21.205 -1.285 5.800 1.00 0.00 C ATOM 132 OD1 ASN A 8 -20.279 -0.491 6.019 1.00 0.00 O ATOM 133 ND2 ASN A 8 -21.217 -2.114 4.757 1.00 0.00 N ATOM 0 H ASN A 8 -23.781 -2.958 9.138 1.00 0.00 H new ATOM 0 HA ASN A 8 -21.685 -3.274 7.265 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -23.298 -1.528 6.160 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -22.503 -0.425 7.266 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -20.440 -2.113 4.096 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -22.003 -2.750 4.620 1.00 0.00 H new ATOM 140 N GLN A 9 -20.140 -2.187 8.877 1.00 0.00 N ATOM 141 CA GLN A 9 -19.246 -1.814 9.963 1.00 0.00 C ATOM 142 C GLN A 9 -17.934 -1.268 9.408 1.00 0.00 C ATOM 143 O GLN A 9 -17.729 -1.228 8.195 1.00 0.00 O ATOM 144 CB GLN A 9 -18.993 -2.963 10.942 1.00 0.00 C ATOM 145 CG GLN A 9 -20.182 -3.888 11.118 1.00 0.00 C ATOM 146 CD GLN A 9 -20.044 -4.809 12.305 1.00 0.00 C ATOM 147 OE1 GLN A 9 -20.941 -4.943 13.133 1.00 0.00 O ATOM 148 NE2 GLN A 9 -18.912 -5.508 12.350 1.00 0.00 N ATOM 0 H GLN A 9 -19.668 -2.496 8.027 1.00 0.00 H new ATOM 0 HA GLN A 9 -19.743 -1.029 10.532 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -18.140 -3.545 10.593 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -18.720 -2.548 11.912 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -21.086 -3.290 11.233 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -20.307 -4.485 10.215 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -18.194 -5.363 11.640 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -18.762 -6.189 13.095 1.00 0.00 H new ATOM 157 N ARG A 10 -17.155 -0.652 10.294 1.00 0.00 N ATOM 158 CA ARG A 10 -15.988 0.115 9.878 1.00 0.00 C ATOM 159 C ARG A 10 -14.929 0.109 10.975 1.00 0.00 C ATOM 160 O ARG A 10 -14.939 -0.749 11.859 1.00 0.00 O ATOM 161 CB ARG A 10 -16.359 1.561 9.522 1.00 0.00 C ATOM 162 CG ARG A 10 -15.742 2.073 8.228 1.00 0.00 C ATOM 163 CD ARG A 10 -16.562 3.160 7.619 1.00 0.00 C ATOM 164 NE ARG A 10 -17.894 2.700 7.251 1.00 0.00 N ATOM 165 CZ ARG A 10 -18.975 3.482 7.294 1.00 0.00 C ATOM 166 NH1 ARG A 10 -18.878 4.794 7.488 1.00 0.00 N ATOM 167 NH2 ARG A 10 -20.176 2.943 7.083 1.00 0.00 N ATOM 0 H ARG A 10 -17.312 -0.670 11.302 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.585 -0.361 8.984 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.444 1.636 9.446 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.051 2.213 10.339 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -14.736 2.443 8.426 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.645 1.250 7.520 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.646 3.988 8.323 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.054 3.544 6.734 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.006 1.733 6.946 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.962 5.225 7.608 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.720 5.369 7.517 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.260 1.945 6.892 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -21.010 3.529 7.113 1.00 0.00 H new ATOM 181 N LYS A 11 -13.909 0.941 10.787 1.00 0.00 N ATOM 182 CA LYS A 11 -12.717 0.886 11.625 1.00 0.00 C ATOM 183 C LYS A 11 -12.294 2.291 12.038 1.00 0.00 C ATOM 184 O LYS A 11 -13.059 3.247 11.914 1.00 0.00 O ATOM 185 CB LYS A 11 -11.550 0.204 10.908 1.00 0.00 C ATOM 186 CG LYS A 11 -11.081 0.937 9.651 1.00 0.00 C ATOM 187 CD LYS A 11 -11.819 0.505 8.399 1.00 0.00 C ATOM 188 CE LYS A 11 -11.692 1.431 7.257 1.00 0.00 C ATOM 189 NZ LYS A 11 -12.034 2.811 7.625 1.00 0.00 N ATOM 0 H LYS A 11 -13.884 1.659 10.063 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.971 0.299 12.508 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.712 0.117 11.600 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.846 -0.809 10.637 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.215 2.010 9.792 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.014 0.764 9.514 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.451 -0.475 8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.876 0.388 8.639 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.671 1.400 6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.343 1.100 6.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.501 3.279 6.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.676 2.803 8.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.167 3.330 7.871 1.00 0.00 H new ATOM 203 N ILE A 12 -11.121 2.372 12.658 1.00 0.00 N ATOM 204 CA ILE A 12 -10.720 3.603 13.351 1.00 0.00 C ATOM 205 C ILE A 12 -9.597 4.281 12.589 1.00 0.00 C ATOM 206 O ILE A 12 -9.545 4.231 11.354 1.00 0.00 O ATOM 207 CB ILE A 12 -10.410 3.293 14.852 1.00 0.00 C ATOM 208 CG1 ILE A 12 -10.911 4.458 15.745 1.00 0.00 C ATOM 209 CG2 ILE A 12 -8.955 2.892 15.151 1.00 0.00 C ATOM 210 CD1 ILE A 12 -10.550 4.325 17.244 1.00 0.00 C ATOM 0 H ILE A 12 -10.437 1.616 12.698 1.00 0.00 H new ATOM 0 HA ILE A 12 -11.536 4.326 13.369 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.967 2.390 15.101 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.496 5.392 15.367 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.995 4.530 15.651 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.843 2.698 16.218 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.703 1.992 14.590 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.287 3.702 14.857 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.941 5.184 17.790 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.988 3.411 17.644 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.466 4.287 17.355 1.00 0.00 H new ATOM 222 N ILE A 13 -8.738 4.990 13.312 1.00 0.00 N ATOM 223 CA ILE A 13 -7.837 5.961 12.684 1.00 0.00 C ATOM 224 C ILE A 13 -6.561 5.280 12.222 1.00 0.00 C ATOM 225 O ILE A 13 -6.391 4.069 12.370 1.00 0.00 O ATOM 226 CB ILE A 13 -7.549 7.119 13.723 1.00 0.00 C ATOM 227 CG1 ILE A 13 -6.898 6.502 14.989 1.00 0.00 C ATOM 228 CG2 ILE A 13 -8.815 7.935 14.059 1.00 0.00 C ATOM 229 CD1 ILE A 13 -6.367 7.541 16.006 1.00 0.00 C ATOM 0 H ILE A 13 -8.643 4.915 14.325 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.301 6.392 11.797 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.857 7.832 13.275 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.631 5.866 15.486 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.074 5.858 14.682 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.564 8.717 14.776 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.207 8.389 13.149 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.569 7.276 14.490 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.929 7.024 16.859 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.608 8.162 15.529 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.189 8.170 16.346 1.00 0.00 H new ATOM 241 N LYS A 14 -5.706 6.052 11.555 1.00 0.00 N ATOM 242 CA LYS A 14 -4.539 5.492 10.884 1.00 0.00 C ATOM 243 C LYS A 14 -3.748 6.597 10.191 1.00 0.00 C ATOM 244 O LYS A 14 -4.291 7.650 9.854 1.00 0.00 O ATOM 245 CB LYS A 14 -4.931 4.436 9.849 1.00 0.00 C ATOM 246 CG LYS A 14 -5.972 4.916 8.837 1.00 0.00 C ATOM 247 CD LYS A 14 -6.775 3.784 8.225 1.00 0.00 C ATOM 248 CE LYS A 14 -8.027 3.462 8.935 1.00 0.00 C ATOM 249 NZ LYS A 14 -9.075 4.461 8.689 1.00 0.00 N ATOM 0 H LYS A 14 -5.800 7.064 11.466 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.926 5.015 11.649 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.037 4.118 9.313 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.320 3.560 10.368 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.652 5.612 9.328 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.470 5.468 8.042 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.015 4.043 7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.151 2.891 8.193 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.381 2.481 8.618 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.830 3.400 10.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.786 4.413 9.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.652 5.411 8.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.531 4.268 7.774 1.00 0.00 H new ATOM 263 N CYS A 15 -2.512 6.271 9.832 1.00 0.00 N ATOM 264 CA CYS A 15 -1.731 7.126 8.937 1.00 0.00 C ATOM 265 C CYS A 15 -2.414 7.217 7.577 1.00 0.00 C ATOM 266 O CYS A 15 -2.273 6.323 6.738 1.00 0.00 O ATOM 267 CB CYS A 15 -0.303 6.595 8.824 1.00 0.00 C ATOM 268 SG CYS A 15 0.866 7.699 8.008 1.00 0.00 S ATOM 0 H CYS A 15 -2.029 5.428 10.142 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.677 8.135 9.347 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.067 6.377 9.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.326 5.650 8.280 1.00 0.00 H new ATOM 273 N PHE A 16 -2.834 8.439 7.242 1.00 0.00 N ATOM 274 CA PHE A 16 -3.483 8.694 5.969 1.00 0.00 C ATOM 275 C PHE A 16 -2.508 8.609 4.804 1.00 0.00 C ATOM 276 O PHE A 16 -2.912 8.737 3.640 1.00 0.00 O ATOM 277 CB PHE A 16 -4.211 10.067 5.912 1.00 0.00 C ATOM 278 CG PHE A 16 -5.461 10.076 6.749 1.00 0.00 C ATOM 279 CD1 PHE A 16 -6.443 9.133 6.436 1.00 0.00 C ATOM 280 CD2 PHE A 16 -5.617 10.877 7.880 1.00 0.00 C ATOM 281 CE1 PHE A 16 -7.579 8.999 7.219 1.00 0.00 C ATOM 282 CE2 PHE A 16 -6.754 10.758 8.685 1.00 0.00 C ATOM 283 CZ PHE A 16 -7.717 9.784 8.367 1.00 0.00 C ATOM 0 H PHE A 16 -2.733 9.261 7.838 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.232 7.907 5.879 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.537 10.850 6.259 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -4.465 10.300 4.878 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.315 8.499 5.571 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -4.853 11.596 8.136 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -8.350 8.295 6.944 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -6.891 11.405 9.539 1.00 0.00 H new ATOM 0 HZ PHE A 16 -8.569 9.641 9.015 1.00 0.00 H new ATOM 293 N ASN A 17 -1.219 8.635 5.110 1.00 0.00 N ATOM 294 CA ASN A 17 -0.202 9.032 4.130 1.00 0.00 C ATOM 295 C ASN A 17 0.327 7.802 3.405 1.00 0.00 C ATOM 296 O ASN A 17 0.261 7.706 2.181 1.00 0.00 O ATOM 297 CB ASN A 17 0.881 9.874 4.807 1.00 0.00 C ATOM 298 CG ASN A 17 1.846 10.513 3.832 1.00 0.00 C ATOM 299 OD1 ASN A 17 1.674 11.681 3.444 1.00 0.00 O ATOM 300 ND2 ASN A 17 2.740 9.693 3.270 1.00 0.00 N ATOM 0 H ASN A 17 -0.846 8.387 6.027 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.640 9.671 3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.405 10.655 5.400 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.440 9.244 5.499 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.313 10.019 2.492 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.849 8.741 3.620 1.00 0.00 H new ATOM 307 N CYS A 18 0.712 6.799 4.194 1.00 0.00 N ATOM 308 CA CYS A 18 1.069 5.498 3.643 1.00 0.00 C ATOM 309 C CYS A 18 -0.156 4.600 3.552 1.00 0.00 C ATOM 310 O CYS A 18 -0.219 3.681 2.738 1.00 0.00 O ATOM 311 CB CYS A 18 2.203 4.849 4.427 1.00 0.00 C ATOM 312 SG CYS A 18 1.894 4.644 6.195 1.00 0.00 S ATOM 0 H CYS A 18 0.783 6.864 5.209 1.00 0.00 H new ATOM 0 HA CYS A 18 1.441 5.648 2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.409 3.870 3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.103 5.450 4.299 1.00 0.00 H new ATOM 317 N GLY A 19 -1.124 4.863 4.426 1.00 0.00 N ATOM 318 CA GLY A 19 -2.333 4.057 4.488 1.00 0.00 C ATOM 319 C GLY A 19 -2.381 3.264 5.790 1.00 0.00 C ATOM 320 O GLY A 19 -3.428 2.742 6.175 1.00 0.00 O ATOM 0 H GLY A 19 -1.092 5.628 5.099 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.210 4.700 4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.366 3.375 3.639 1.00 0.00 H new ATOM 324 N LYS A 20 -1.194 2.960 6.310 1.00 0.00 N ATOM 325 CA LYS A 20 -1.066 2.073 7.457 1.00 0.00 C ATOM 326 C LYS A 20 -1.717 2.698 8.687 1.00 0.00 C ATOM 327 O LYS A 20 -1.621 3.906 8.906 1.00 0.00 O ATOM 328 CB LYS A 20 0.400 1.764 7.774 1.00 0.00 C ATOM 329 CG LYS A 20 1.136 1.034 6.651 1.00 0.00 C ATOM 330 CD LYS A 20 0.799 -0.443 6.579 1.00 0.00 C ATOM 331 CE LYS A 20 0.892 -1.032 5.230 1.00 0.00 C ATOM 332 NZ LYS A 20 2.079 -0.563 4.503 1.00 0.00 N ATOM 0 H LYS A 20 -0.308 3.317 5.953 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.570 1.142 7.200 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.920 2.698 7.989 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.446 1.158 8.679 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.890 1.503 5.699 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.210 1.149 6.795 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.469 -0.987 7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.213 -0.589 6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.923 -2.119 5.311 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.004 -0.780 4.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.277 -1.206 3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.906 0.395 4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.896 -0.545 5.147 1.00 0.00 H new ATOM 346 N GLU A 21 -2.158 1.833 9.597 1.00 0.00 N ATOM 347 CA GLU A 21 -2.586 2.268 10.920 1.00 0.00 C ATOM 348 C GLU A 21 -1.451 2.103 11.926 1.00 0.00 C ATOM 349 O GLU A 21 -0.844 1.037 12.026 1.00 0.00 O ATOM 350 CB GLU A 21 -3.803 1.420 11.311 1.00 0.00 C ATOM 351 CG GLU A 21 -3.733 0.122 11.881 1.00 0.00 C ATOM 352 CD GLU A 21 -3.220 -0.983 11.006 1.00 0.00 C ATOM 353 OE1 GLU A 21 -3.540 -1.137 9.840 1.00 0.00 O ATOM 354 OE2 GLU A 21 -2.397 -1.712 11.600 1.00 0.00 O ATOM 0 H GLU A 21 -2.228 0.827 9.441 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.855 3.324 10.913 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.379 2.025 12.011 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.403 1.320 10.407 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.098 0.175 12.766 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.732 -0.152 12.221 1.00 0.00 H new ATOM 361 N GLY A 22 -1.316 3.097 12.800 1.00 0.00 N ATOM 362 CA GLY A 22 -0.441 2.977 13.959 1.00 0.00 C ATOM 363 C GLY A 22 0.264 4.298 14.235 1.00 0.00 C ATOM 364 O GLY A 22 0.043 4.939 15.260 1.00 0.00 O ATOM 0 H GLY A 22 -1.801 3.992 12.727 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.022 2.679 14.832 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.297 2.194 13.785 1.00 0.00 H new ATOM 368 N HIS A 23 1.076 4.723 13.270 1.00 0.00 N ATOM 369 CA HIS A 23 1.703 6.038 13.334 1.00 0.00 C ATOM 370 C HIS A 23 0.868 7.061 12.576 1.00 0.00 C ATOM 371 O HIS A 23 -0.203 6.752 12.057 1.00 0.00 O ATOM 372 CB HIS A 23 3.155 6.057 12.793 1.00 0.00 C ATOM 373 CG HIS A 23 3.231 5.696 11.336 1.00 0.00 C ATOM 374 ND1 HIS A 23 3.178 4.410 10.860 1.00 0.00 N ATOM 375 CD2 HIS A 23 3.106 6.501 10.249 1.00 0.00 C ATOM 376 CE1 HIS A 23 3.048 4.438 9.542 1.00 0.00 C ATOM 377 NE2 HIS A 23 3.008 5.692 9.147 1.00 0.00 N ATOM 0 H HIS A 23 1.313 4.179 12.440 1.00 0.00 H new ATOM 0 HA HIS A 23 1.752 6.296 14.392 1.00 0.00 H new ATOM 0 HB2 HIS A 23 3.581 7.049 12.941 1.00 0.00 H new ATOM 0 HB3 HIS A 23 3.763 5.360 13.369 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.230 3.566 11.431 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.087 7.581 10.252 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.985 3.573 8.898 1.00 0.00 H new ATOM 385 N ILE A 24 1.342 8.304 12.582 1.00 0.00 N ATOM 386 CA ILE A 24 0.578 9.408 12.018 1.00 0.00 C ATOM 387 C ILE A 24 1.296 9.996 10.810 1.00 0.00 C ATOM 388 O ILE A 24 2.498 9.819 10.625 1.00 0.00 O ATOM 389 CB ILE A 24 0.300 10.499 13.121 1.00 0.00 C ATOM 390 CG1 ILE A 24 1.652 11.066 13.627 1.00 0.00 C ATOM 391 CG2 ILE A 24 -0.579 9.971 14.274 1.00 0.00 C ATOM 392 CD1 ILE A 24 1.521 12.259 14.604 1.00 0.00 C ATOM 0 H ILE A 24 2.247 8.569 12.970 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.385 9.032 11.672 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.277 11.306 12.670 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.205 10.267 14.121 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.245 11.380 12.768 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.737 10.765 15.004 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.541 9.645 13.878 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.081 9.130 14.756 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.514 12.592 14.907 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.999 13.078 14.110 1.00 0.00 H new ATOM 0 HD13 ILE A 24 0.958 11.948 15.484 1.00 0.00 H new ATOM 404 N ALA A 25 0.575 10.843 10.077 1.00 0.00 N ATOM 405 CA ALA A 25 1.043 11.245 8.741 1.00 0.00 C ATOM 406 C ALA A 25 2.000 12.420 8.855 1.00 0.00 C ATOM 407 O ALA A 25 3.042 12.450 8.187 1.00 0.00 O ATOM 408 CB ALA A 25 -0.189 11.606 7.904 1.00 0.00 C ATOM 0 H ALA A 25 -0.310 11.257 10.369 1.00 0.00 H new ATOM 0 HA ALA A 25 1.587 10.433 8.259 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.126 11.909 6.905 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.845 10.739 7.830 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.725 12.427 8.380 1.00 0.00 H new ATOM 414 N LYS A 26 1.835 13.184 9.936 1.00 0.00 N ATOM 415 CA LYS A 26 2.782 14.226 10.296 1.00 0.00 C ATOM 416 C LYS A 26 4.173 13.645 10.519 1.00 0.00 C ATOM 417 O LYS A 26 5.164 14.374 10.576 1.00 0.00 O ATOM 418 CB LYS A 26 2.349 14.977 11.558 1.00 0.00 C ATOM 419 CG LYS A 26 2.579 16.487 11.489 1.00 0.00 C ATOM 420 CD LYS A 26 1.378 17.250 10.962 1.00 0.00 C ATOM 421 CE LYS A 26 1.485 17.674 9.554 1.00 0.00 C ATOM 422 NZ LYS A 26 0.766 18.930 9.299 1.00 0.00 N ATOM 0 H LYS A 26 1.047 13.095 10.578 1.00 0.00 H new ATOM 0 HA LYS A 26 2.807 14.927 9.462 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.290 14.788 11.736 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.893 14.575 12.413 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.828 16.856 12.484 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.439 16.688 10.850 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.491 16.626 11.073 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.225 18.133 11.582 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.536 17.799 9.292 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.086 16.891 8.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.868 19.191 8.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.242 18.805 9.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.163 19.684 9.895 1.00 0.00 H new ATOM 436 N ASN A 27 4.211 12.348 10.813 1.00 0.00 N ATOM 437 CA ASN A 27 5.440 11.705 11.260 1.00 0.00 C ATOM 438 C ASN A 27 5.812 10.560 10.329 1.00 0.00 C ATOM 439 O ASN A 27 6.468 9.598 10.723 1.00 0.00 O ATOM 440 CB ASN A 27 5.364 11.316 12.735 1.00 0.00 C ATOM 441 CG ASN A 27 6.645 11.601 13.496 1.00 0.00 C ATOM 442 OD1 ASN A 27 7.185 10.721 14.182 1.00 0.00 O ATOM 443 ND2 ASN A 27 7.163 12.820 13.343 1.00 0.00 N ATOM 0 H ASN A 27 3.406 11.724 10.750 1.00 0.00 H new ATOM 0 HA ASN A 27 6.260 12.420 11.200 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.542 11.857 13.205 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.132 10.254 12.812 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.042 13.062 13.801 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.681 13.511 12.768 1.00 0.00 H new ATOM 450 N CYS A 28 5.443 10.718 9.059 1.00 0.00 N ATOM 451 CA CYS A 28 5.569 9.615 8.102 1.00 0.00 C ATOM 452 C CYS A 28 6.763 9.860 7.186 1.00 0.00 C ATOM 453 O CYS A 28 6.625 10.457 6.116 1.00 0.00 O ATOM 454 CB CYS A 28 4.268 9.449 7.320 1.00 0.00 C ATOM 455 SG CYS A 28 4.158 7.947 6.329 1.00 0.00 S ATOM 0 H CYS A 28 5.061 11.581 8.672 1.00 0.00 H new ATOM 0 HA CYS A 28 5.749 8.682 8.636 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.435 9.464 8.023 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.145 10.310 6.662 1.00 0.00 H new ATOM 460 N ARG A 29 7.857 9.165 7.485 1.00 0.00 N ATOM 461 CA ARG A 29 8.986 9.081 6.563 1.00 0.00 C ATOM 462 C ARG A 29 8.890 7.810 5.730 1.00 0.00 C ATOM 463 O ARG A 29 9.894 7.187 5.371 1.00 0.00 O ATOM 464 CB ARG A 29 10.322 9.143 7.310 1.00 0.00 C ATOM 465 CG ARG A 29 11.242 10.276 6.874 1.00 0.00 C ATOM 466 CD ARG A 29 12.673 9.953 7.136 1.00 0.00 C ATOM 467 NE ARG A 29 13.463 11.145 7.409 1.00 0.00 N ATOM 468 CZ ARG A 29 14.774 11.112 7.660 1.00 0.00 C ATOM 469 NH1 ARG A 29 15.412 9.966 7.877 1.00 0.00 N ATOM 470 NH2 ARG A 29 15.447 12.259 7.755 1.00 0.00 N ATOM 0 H ARG A 29 7.986 8.652 8.357 1.00 0.00 H new ATOM 0 HA ARG A 29 8.944 9.941 5.895 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.122 9.245 8.377 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.844 8.196 7.173 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.101 10.471 5.811 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.972 11.189 7.404 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.741 9.272 7.984 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.090 9.432 6.274 1.00 0.00 H new ATOM 0 HE ARG A 29 12.992 12.050 7.409 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.899 9.085 7.854 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.414 9.968 8.067 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.960 13.147 7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.449 12.248 7.946 1.00 0.00 H new ATOM 484 N ALA A 30 7.710 7.614 5.155 1.00 0.00 N ATOM 485 CA ALA A 30 7.423 6.418 4.369 1.00 0.00 C ATOM 486 C ALA A 30 8.375 6.279 3.202 1.00 0.00 C ATOM 487 O ALA A 30 8.974 7.267 2.765 1.00 0.00 O ATOM 488 CB ALA A 30 5.965 6.535 3.889 1.00 0.00 C ATOM 0 H ALA A 30 6.932 8.271 5.218 1.00 0.00 H new ATOM 0 HA ALA A 30 7.558 5.523 4.976 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.706 5.659 3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.302 6.597 4.752 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.853 7.432 3.280 1.00 0.00 H new ATOM 494 N PRO A 31 8.525 5.048 2.645 1.00 0.00 N ATOM 495 CA PRO A 31 9.670 4.797 1.790 1.00 0.00 C ATOM 496 C PRO A 31 9.604 5.684 0.545 1.00 0.00 C ATOM 497 O PRO A 31 8.641 6.414 0.333 1.00 0.00 O ATOM 498 CB PRO A 31 9.587 3.286 1.638 1.00 0.00 C ATOM 499 CG PRO A 31 8.135 2.943 1.976 1.00 0.00 C ATOM 500 CD PRO A 31 7.750 3.886 3.077 1.00 0.00 C ATOM 0 HA PRO A 31 10.662 5.066 2.153 1.00 0.00 H new ATOM 0 HB2 PRO A 31 9.842 2.975 0.625 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.280 2.781 2.311 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.489 3.069 1.107 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.041 1.905 2.296 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.678 4.081 3.112 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.041 3.526 4.064 1.00 0.00 H new ATOM 508 N ARG A 32 10.693 5.671 -0.220 1.00 0.00 N ATOM 509 CA ARG A 32 10.897 6.681 -1.255 1.00 0.00 C ATOM 510 C ARG A 32 10.591 6.101 -2.629 1.00 0.00 C ATOM 511 O ARG A 32 9.595 6.456 -3.261 1.00 0.00 O ATOM 512 CB ARG A 32 12.320 7.248 -1.217 1.00 0.00 C ATOM 513 CG ARG A 32 12.427 8.658 -0.651 1.00 0.00 C ATOM 514 CD ARG A 32 12.331 9.688 -1.725 1.00 0.00 C ATOM 515 NE ARG A 32 13.636 10.211 -2.102 1.00 0.00 N ATOM 516 CZ ARG A 32 14.133 11.352 -1.621 1.00 0.00 C ATOM 517 NH1 ARG A 32 13.552 11.994 -0.612 1.00 0.00 N ATOM 518 NH2 ARG A 32 15.268 11.834 -2.130 1.00 0.00 N ATOM 0 H ARG A 32 11.440 4.981 -0.145 1.00 0.00 H new ATOM 0 HA ARG A 32 10.209 7.503 -1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.946 6.583 -0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.725 7.245 -2.229 1.00 0.00 H new ATOM 0 HG2 ARG A 32 11.635 8.819 0.080 1.00 0.00 H new ATOM 0 HG3 ARG A 32 13.375 8.768 -0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.848 9.254 -2.601 1.00 0.00 H new ATOM 0 HD3 ARG A 32 11.697 10.507 -1.385 1.00 0.00 H new ATOM 0 HE ARG A 32 14.198 9.679 -2.766 1.00 0.00 H new ATOM 0 HH11 ARG A 32 12.706 11.616 -0.187 1.00 0.00 H new ATOM 0 HH12 ARG A 32 13.953 12.865 -0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 32 15.745 11.331 -2.878 1.00 0.00 H new ATOM 0 HH22 ARG A 32 15.658 12.705 -1.771 1.00 0.00 H new ATOM 532 N LYS A 33 11.581 5.404 -3.186 1.00 0.00 N ATOM 533 CA LYS A 33 11.498 4.909 -4.549 1.00 0.00 C ATOM 534 C LYS A 33 12.789 4.191 -4.940 1.00 0.00 C ATOM 535 O LYS A 33 12.800 3.395 -5.882 1.00 0.00 O ATOM 536 CB LYS A 33 11.238 6.033 -5.555 1.00 0.00 C ATOM 537 CG LYS A 33 12.081 7.286 -5.314 1.00 0.00 C ATOM 538 CD LYS A 33 12.940 7.666 -6.504 1.00 0.00 C ATOM 539 CE LYS A 33 14.213 8.328 -6.161 1.00 0.00 C ATOM 540 NZ LYS A 33 15.340 7.796 -6.938 1.00 0.00 N ATOM 0 H LYS A 33 12.451 5.172 -2.707 1.00 0.00 H new ATOM 0 HA LYS A 33 10.658 4.215 -4.578 1.00 0.00 H new ATOM 0 HB2 LYS A 33 11.436 5.661 -6.560 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.183 6.304 -5.518 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.421 8.119 -5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 33 12.723 7.123 -4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.158 6.766 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 33 12.366 8.328 -7.153 1.00 0.00 H new ATOM 0 HE2 LYS A 33 14.124 9.399 -6.340 1.00 0.00 H new ATOM 0 HE3 LYS A 33 14.413 8.198 -5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.214 8.289 -6.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.443 6.779 -6.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.162 7.943 -7.952 1.00 0.00 H new ATOM 554 N ARG A 34 13.904 4.684 -4.406 1.00 0.00 N ATOM 555 CA ARG A 34 15.218 4.390 -4.971 1.00 0.00 C ATOM 556 C ARG A 34 15.490 2.891 -4.942 1.00 0.00 C ATOM 557 O ARG A 34 15.361 2.244 -3.901 1.00 0.00 O ATOM 558 CB ARG A 34 16.331 5.137 -4.223 1.00 0.00 C ATOM 559 CG ARG A 34 17.736 4.869 -4.744 1.00 0.00 C ATOM 560 CD ARG A 34 18.534 6.125 -4.845 1.00 0.00 C ATOM 561 NE ARG A 34 18.547 6.659 -6.199 1.00 0.00 N ATOM 562 CZ ARG A 34 19.612 7.254 -6.740 1.00 0.00 C ATOM 563 NH1 ARG A 34 20.675 7.577 -6.009 1.00 0.00 N ATOM 564 NH2 ARG A 34 19.589 7.581 -8.032 1.00 0.00 N ATOM 0 H ARG A 34 13.924 5.288 -3.584 1.00 0.00 H new ATOM 0 HA ARG A 34 15.214 4.733 -6.006 1.00 0.00 H new ATOM 0 HB2 ARG A 34 16.134 6.208 -4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 34 16.290 4.862 -3.169 1.00 0.00 H new ATOM 0 HG2 ARG A 34 18.243 4.168 -4.081 1.00 0.00 H new ATOM 0 HG3 ARG A 34 17.677 4.395 -5.724 1.00 0.00 H new ATOM 0 HD2 ARG A 34 18.122 6.871 -4.166 1.00 0.00 H new ATOM 0 HD3 ARG A 34 19.557 5.931 -4.523 1.00 0.00 H new ATOM 0 HE ARG A 34 17.701 6.574 -6.762 1.00 0.00 H new ATOM 0 HH11 ARG A 34 20.689 7.370 -5.010 1.00 0.00 H new ATOM 0 HH12 ARG A 34 21.476 8.031 -6.447 1.00 0.00 H new ATOM 0 HH21 ARG A 34 18.764 7.376 -8.595 1.00 0.00 H new ATOM 0 HH22 ARG A 34 20.397 8.036 -8.457 1.00 0.00 H new ATOM 578 N GLY A 35 16.085 2.399 -6.026 1.00 0.00 N ATOM 579 CA GLY A 35 16.616 1.043 -6.058 1.00 0.00 C ATOM 580 C GLY A 35 15.623 0.098 -6.728 1.00 0.00 C ATOM 581 O GLY A 35 14.463 0.012 -6.323 1.00 0.00 O ATOM 0 H GLY A 35 16.210 2.921 -6.893 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.562 1.029 -6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 35 16.823 0.703 -5.043 1.00 0.00 H new ATOM 585 N CYS A 36 16.147 -0.752 -7.607 1.00 0.00 N ATOM 586 CA CYS A 36 15.390 -1.898 -8.100 1.00 0.00 C ATOM 587 C CYS A 36 15.667 -3.125 -7.241 1.00 0.00 C ATOM 588 O CYS A 36 16.766 -3.675 -7.242 1.00 0.00 O ATOM 589 CB CYS A 36 15.691 -2.163 -9.574 1.00 0.00 C ATOM 590 SG CYS A 36 14.467 -3.204 -10.407 1.00 0.00 S ATOM 0 H CYS A 36 17.088 -0.669 -7.991 1.00 0.00 H new ATOM 0 HA CYS A 36 14.327 -1.669 -8.025 1.00 0.00 H new ATOM 0 HB2 CYS A 36 15.756 -1.209 -10.097 1.00 0.00 H new ATOM 0 HB3 CYS A 36 16.669 -2.637 -9.654 1.00 0.00 H new ATOM 595 N TRP A 37 14.709 -3.422 -6.362 1.00 0.00 N ATOM 596 CA TRP A 37 14.804 -4.617 -5.527 1.00 0.00 C ATOM 597 C TRP A 37 14.333 -5.859 -6.250 1.00 0.00 C ATOM 598 O TRP A 37 14.401 -6.974 -5.713 1.00 0.00 O ATOM 599 CB TRP A 37 14.091 -4.370 -4.192 1.00 0.00 C ATOM 600 CG TRP A 37 13.917 -5.552 -3.310 1.00 0.00 C ATOM 601 CD1 TRP A 37 12.933 -6.504 -3.377 1.00 0.00 C ATOM 602 CD2 TRP A 37 14.696 -5.874 -2.145 1.00 0.00 C ATOM 603 NE1 TRP A 37 13.130 -7.459 -2.406 1.00 0.00 N ATOM 604 CE2 TRP A 37 14.186 -7.084 -1.625 1.00 0.00 C ATOM 605 CE3 TRP A 37 15.795 -5.276 -1.538 1.00 0.00 C ATOM 606 CZ2 TRP A 37 14.738 -7.702 -0.512 1.00 0.00 C ATOM 607 CZ3 TRP A 37 16.346 -5.891 -0.432 1.00 0.00 C ATOM 608 CH2 TRP A 37 15.829 -7.080 0.076 1.00 0.00 C ATOM 0 H TRP A 37 13.871 -2.860 -6.212 1.00 0.00 H new ATOM 0 HA TRP A 37 15.853 -4.814 -5.304 1.00 0.00 H new ATOM 0 HB2 TRP A 37 14.648 -3.612 -3.642 1.00 0.00 H new ATOM 0 HB3 TRP A 37 13.106 -3.952 -4.402 1.00 0.00 H new ATOM 0 HD1 TRP A 37 12.121 -6.504 -4.089 1.00 0.00 H new ATOM 0 HE1 TRP A 37 12.578 -8.308 -2.289 1.00 0.00 H new ATOM 0 HE3 TRP A 37 16.207 -4.354 -1.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.336 -8.625 -0.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 17.199 -5.439 0.051 1.00 0.00 H new ATOM 0 HH2 TRP A 37 16.287 -7.527 0.946 1.00 0.00 H new ATOM 619 N LYS A 38 13.740 -5.662 -7.424 1.00 0.00 N ATOM 620 CA LYS A 38 13.262 -6.787 -8.227 1.00 0.00 C ATOM 621 C LYS A 38 14.441 -7.664 -8.643 1.00 0.00 C ATOM 622 O LYS A 38 14.635 -8.755 -8.105 1.00 0.00 O ATOM 623 CB LYS A 38 12.549 -6.297 -9.491 1.00 0.00 C ATOM 624 CG LYS A 38 11.868 -7.406 -10.290 1.00 0.00 C ATOM 625 CD LYS A 38 12.807 -8.119 -11.244 1.00 0.00 C ATOM 626 CE LYS A 38 13.188 -9.483 -10.831 1.00 0.00 C ATOM 627 NZ LYS A 38 12.225 -10.490 -11.296 1.00 0.00 N ATOM 0 H LYS A 38 13.579 -4.744 -7.839 1.00 0.00 H new ATOM 0 HA LYS A 38 12.560 -7.358 -7.619 1.00 0.00 H new ATOM 0 HB2 LYS A 38 11.802 -5.555 -9.210 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.273 -5.794 -10.132 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.442 -8.133 -9.599 1.00 0.00 H new ATOM 0 HG3 LYS A 38 11.040 -6.981 -10.856 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.336 -8.170 -12.226 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.712 -7.522 -11.355 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.177 -9.718 -11.225 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.260 -9.525 -9.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.402 -11.391 -10.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.258 -10.168 -11.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.332 -10.625 -12.322 1.00 0.00 H new ATOM 641 N CYS A 39 15.358 -7.056 -9.393 1.00 0.00 N ATOM 642 CA CYS A 39 16.647 -7.673 -9.671 1.00 0.00 C ATOM 643 C CYS A 39 17.592 -7.493 -8.488 1.00 0.00 C ATOM 644 O CYS A 39 18.304 -8.420 -8.099 1.00 0.00 O ATOM 645 CB CYS A 39 17.254 -7.143 -10.966 1.00 0.00 C ATOM 646 SG CYS A 39 17.416 -5.344 -11.048 1.00 0.00 S ATOM 0 H CYS A 39 15.230 -6.137 -9.817 1.00 0.00 H new ATOM 0 HA CYS A 39 16.488 -8.742 -9.813 1.00 0.00 H new ATOM 0 HB2 CYS A 39 18.240 -7.589 -11.097 1.00 0.00 H new ATOM 0 HB3 CYS A 39 16.639 -7.477 -11.802 1.00 0.00 H new ATOM 651 N GLY A 40 17.421 -6.373 -7.791 1.00 0.00 N ATOM 652 CA GLY A 40 18.128 -6.138 -6.540 1.00 0.00 C ATOM 653 C GLY A 40 19.316 -5.208 -6.768 1.00 0.00 C ATOM 654 O GLY A 40 20.376 -5.380 -6.163 1.00 0.00 O ATOM 0 H GLY A 40 16.799 -5.615 -8.073 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.450 -5.699 -5.808 1.00 0.00 H new ATOM 0 HA3 GLY A 40 18.474 -7.085 -6.126 1.00 0.00 H new ATOM 658 N LYS A 41 19.203 -4.383 -7.806 1.00 0.00 N ATOM 659 CA LYS A 41 20.342 -3.622 -8.302 1.00 0.00 C ATOM 660 C LYS A 41 19.958 -2.158 -8.495 1.00 0.00 C ATOM 661 O LYS A 41 18.776 -1.814 -8.528 1.00 0.00 O ATOM 662 CB LYS A 41 20.863 -4.179 -9.628 1.00 0.00 C ATOM 663 CG LYS A 41 22.388 -4.194 -9.738 1.00 0.00 C ATOM 664 CD LYS A 41 22.997 -5.542 -9.401 1.00 0.00 C ATOM 665 CE LYS A 41 22.569 -6.649 -10.275 1.00 0.00 C ATOM 666 NZ LYS A 41 23.445 -7.822 -10.151 1.00 0.00 N ATOM 0 H LYS A 41 18.335 -4.226 -8.318 1.00 0.00 H new ATOM 0 HA LYS A 41 21.133 -3.705 -7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 41 20.489 -5.195 -9.756 1.00 0.00 H new ATOM 0 HB3 LYS A 41 20.455 -3.584 -10.446 1.00 0.00 H new ATOM 0 HG2 LYS A 41 22.676 -3.916 -10.752 1.00 0.00 H new ATOM 0 HG3 LYS A 41 22.802 -3.438 -9.070 1.00 0.00 H new ATOM 0 HD2 LYS A 41 24.083 -5.457 -9.451 1.00 0.00 H new ATOM 0 HD3 LYS A 41 22.744 -5.792 -8.371 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.547 -6.933 -10.025 1.00 0.00 H new ATOM 0 HE3 LYS A 41 22.562 -6.310 -11.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 23.107 -8.576 -10.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 24.416 -7.559 -10.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 23.432 -8.162 -9.168 1.00 0.00 H new ATOM 680 N GLU A 42 20.956 -1.348 -8.840 1.00 0.00 N ATOM 681 CA GLU A 42 20.706 0.004 -9.326 1.00 0.00 C ATOM 682 C GLU A 42 20.904 0.069 -10.836 1.00 0.00 C ATOM 683 O GLU A 42 21.367 -0.888 -11.458 1.00 0.00 O ATOM 684 CB GLU A 42 21.678 0.941 -8.596 1.00 0.00 C ATOM 685 CG GLU A 42 23.015 1.190 -9.002 1.00 0.00 C ATOM 686 CD GLU A 42 23.221 2.174 -10.114 1.00 0.00 C ATOM 687 OE1 GLU A 42 22.999 3.350 -9.752 1.00 0.00 O ATOM 688 OE2 GLU A 42 23.614 1.876 -11.229 1.00 0.00 O ATOM 0 H GLU A 42 21.942 -1.604 -8.792 1.00 0.00 H new ATOM 0 HA GLU A 42 19.678 0.305 -9.126 1.00 0.00 H new ATOM 0 HB2 GLU A 42 21.188 1.914 -8.559 1.00 0.00 H new ATOM 0 HB3 GLU A 42 21.737 0.575 -7.571 1.00 0.00 H new ATOM 0 HG2 GLU A 42 23.572 1.540 -8.133 1.00 0.00 H new ATOM 0 HG3 GLU A 42 23.459 0.241 -9.304 1.00 0.00 H new ATOM 695 N GLY A 43 20.803 1.288 -11.365 1.00 0.00 N ATOM 696 CA GLY A 43 21.010 1.516 -12.787 1.00 0.00 C ATOM 697 C GLY A 43 19.672 1.642 -13.508 1.00 0.00 C ATOM 698 O GLY A 43 19.540 2.403 -14.468 1.00 0.00 O ATOM 0 H GLY A 43 20.580 2.127 -10.829 1.00 0.00 H new ATOM 0 HA2 GLY A 43 21.596 2.423 -12.934 1.00 0.00 H new ATOM 0 HA3 GLY A 43 21.584 0.693 -13.214 1.00 0.00 H new ATOM 702 N HIS A 44 18.645 1.044 -12.912 1.00 0.00 N ATOM 703 CA HIS A 44 17.275 1.253 -13.364 1.00 0.00 C ATOM 704 C HIS A 44 16.304 1.119 -12.196 1.00 0.00 C ATOM 705 O HIS A 44 16.672 0.652 -11.117 1.00 0.00 O ATOM 706 CB HIS A 44 16.842 0.285 -14.495 1.00 0.00 C ATOM 707 CG HIS A 44 16.883 -1.152 -14.068 1.00 0.00 C ATOM 708 ND1 HIS A 44 17.985 -1.960 -14.180 1.00 0.00 N ATOM 709 CD2 HIS A 44 15.954 -1.876 -13.393 1.00 0.00 C ATOM 710 CE1 HIS A 44 17.740 -3.114 -13.578 1.00 0.00 C ATOM 711 NE2 HIS A 44 16.528 -3.078 -13.068 1.00 0.00 N ATOM 0 H HIS A 44 18.736 0.412 -12.116 1.00 0.00 H new ATOM 0 HA HIS A 44 17.247 2.263 -13.773 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.831 0.536 -14.817 1.00 0.00 H new ATOM 0 HB3 HIS A 44 17.495 0.423 -15.357 1.00 0.00 H new ATOM 0 HD1 HIS A 44 18.855 -1.712 -14.652 1.00 0.00 H new ATOM 0 HD2 HIS A 44 14.948 -1.563 -13.156 1.00 0.00 H new ATOM 0 HE1 HIS A 44 18.423 -3.948 -13.516 1.00 0.00 H new ATOM 719 N GLN A 45 15.023 1.317 -12.496 1.00 0.00 N ATOM 720 CA GLN A 45 13.961 1.024 -11.543 1.00 0.00 C ATOM 721 C GLN A 45 13.101 -0.130 -12.047 1.00 0.00 C ATOM 722 O GLN A 45 13.038 -0.396 -13.247 1.00 0.00 O ATOM 723 CB GLN A 45 13.103 2.251 -11.222 1.00 0.00 C ATOM 724 CG GLN A 45 12.212 2.072 -10.009 1.00 0.00 C ATOM 725 CD GLN A 45 12.967 1.632 -8.779 1.00 0.00 C ATOM 726 OE1 GLN A 45 14.084 2.312 -8.528 1.00 0.00 O flip ATOM 727 NE2 GLN A 45 12.588 0.695 -8.082 1.00 0.00 N flip ATOM 0 H GLN A 45 14.697 1.679 -13.392 1.00 0.00 H new ATOM 0 HA GLN A 45 14.438 0.728 -10.608 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.757 3.108 -11.058 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.482 2.485 -12.087 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.702 3.012 -9.798 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.441 1.336 -10.237 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.725 0.204 -8.314 1.00 0.00 H new ATOM 0 HE22 GLN A 45 13.136 0.408 -7.271 1.00 0.00 H new ATOM 736 N MET A 46 12.211 -0.590 -11.164 1.00 0.00 N ATOM 737 CA MET A 46 11.296 -1.669 -11.509 1.00 0.00 C ATOM 738 C MET A 46 10.386 -1.248 -12.659 1.00 0.00 C ATOM 739 O MET A 46 10.210 -1.989 -13.628 1.00 0.00 O ATOM 740 CB MET A 46 10.497 -2.121 -10.289 1.00 0.00 C ATOM 741 CG MET A 46 9.847 -0.945 -9.606 1.00 0.00 C ATOM 742 SD MET A 46 9.040 -1.571 -8.088 1.00 0.00 S ATOM 743 CE MET A 46 8.204 -0.071 -7.544 1.00 0.00 C ATOM 0 H MET A 46 12.108 -0.233 -10.214 1.00 0.00 H new ATOM 0 HA MET A 46 11.880 -2.526 -11.845 1.00 0.00 H new ATOM 0 HB2 MET A 46 9.734 -2.837 -10.594 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.155 -2.635 -9.589 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.589 -0.185 -9.361 1.00 0.00 H new ATOM 0 HG3 MET A 46 9.116 -0.475 -10.264 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.658 -0.273 -6.623 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.941 0.712 -7.365 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.507 0.257 -8.315 1.00 0.00 H new ATOM 753 N LYS A 47 10.092 0.052 -12.692 1.00 0.00 N ATOM 754 CA LYS A 47 9.277 0.615 -13.760 1.00 0.00 C ATOM 755 C LYS A 47 9.963 0.432 -15.108 1.00 0.00 C ATOM 756 O LYS A 47 9.378 -0.093 -16.054 1.00 0.00 O ATOM 757 CB LYS A 47 9.001 2.105 -13.539 1.00 0.00 C ATOM 758 CG LYS A 47 7.839 2.648 -14.371 1.00 0.00 C ATOM 759 CD LYS A 47 8.269 3.692 -15.385 1.00 0.00 C ATOM 760 CE LYS A 47 8.093 3.292 -16.794 1.00 0.00 C ATOM 761 NZ LYS A 47 8.775 4.209 -17.717 1.00 0.00 N ATOM 0 H LYS A 47 10.405 0.728 -11.995 1.00 0.00 H new ATOM 0 HA LYS A 47 8.327 0.081 -13.752 1.00 0.00 H new ATOM 0 HB2 LYS A 47 8.789 2.273 -12.483 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.902 2.671 -13.777 1.00 0.00 H new ATOM 0 HG2 LYS A 47 7.356 1.822 -14.892 1.00 0.00 H new ATOM 0 HG3 LYS A 47 7.095 3.083 -13.704 1.00 0.00 H new ATOM 0 HD2 LYS A 47 7.702 4.606 -15.208 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.319 3.930 -15.218 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.479 2.283 -16.935 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.030 3.263 -17.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.626 3.891 -18.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.389 5.168 -17.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.794 4.218 -17.508 1.00 0.00 H new ATOM 775 N ASP A 48 11.258 0.734 -15.134 1.00 0.00 N ATOM 776 CA ASP A 48 12.076 0.480 -16.311 1.00 0.00 C ATOM 777 C ASP A 48 12.303 -1.019 -16.490 1.00 0.00 C ATOM 778 O ASP A 48 12.761 -1.464 -17.544 1.00 0.00 O ATOM 779 CB ASP A 48 13.358 1.308 -16.297 1.00 0.00 C ATOM 780 CG ASP A 48 14.260 1.037 -17.487 1.00 0.00 C ATOM 781 OD1 ASP A 48 13.688 0.815 -18.576 1.00 0.00 O ATOM 782 OD2 ASP A 48 15.493 1.034 -17.360 1.00 0.00 O ATOM 0 H ASP A 48 11.761 1.155 -14.353 1.00 0.00 H new ATOM 0 HA ASP A 48 11.536 0.815 -17.197 1.00 0.00 H new ATOM 0 HB2 ASP A 48 13.099 2.367 -16.280 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.907 1.100 -15.379 1.00 0.00 H new ATOM 787 N CYS A 49 12.237 -1.740 -15.374 1.00 0.00 N ATOM 788 CA CYS A 49 12.688 -3.125 -15.331 1.00 0.00 C ATOM 789 C CYS A 49 11.722 -4.024 -16.091 1.00 0.00 C ATOM 790 O CYS A 49 10.541 -4.114 -15.768 1.00 0.00 O ATOM 791 CB CYS A 49 12.876 -3.595 -13.888 1.00 0.00 C ATOM 792 SG CYS A 49 14.037 -4.969 -13.696 1.00 0.00 S ATOM 0 H CYS A 49 11.875 -1.387 -14.488 1.00 0.00 H new ATOM 0 HA CYS A 49 13.659 -3.187 -15.822 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.224 -2.755 -13.287 1.00 0.00 H new ATOM 0 HB3 CYS A 49 11.908 -3.894 -13.487 1.00 0.00 H new ATOM 797 N THR A 50 12.233 -4.634 -17.158 1.00 0.00 N ATOM 798 CA THR A 50 11.444 -5.574 -17.941 1.00 0.00 C ATOM 799 C THR A 50 11.105 -6.808 -17.112 1.00 0.00 C ATOM 800 O THR A 50 10.227 -7.593 -17.475 1.00 0.00 O ATOM 801 CB THR A 50 12.191 -5.988 -19.279 1.00 0.00 C ATOM 802 OG1 THR A 50 11.173 -6.598 -20.134 1.00 0.00 O ATOM 803 CG2 THR A 50 13.386 -6.913 -19.058 1.00 0.00 C ATOM 0 H THR A 50 13.185 -4.494 -17.497 1.00 0.00 H new ATOM 0 HA THR A 50 10.516 -5.076 -18.221 1.00 0.00 H new ATOM 0 HB THR A 50 12.635 -5.108 -19.745 1.00 0.00 H new ATOM 0 HG1 THR A 50 10.546 -7.109 -19.582 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.844 -7.151 -20.018 1.00 0.00 H new ATOM 0 HG22 THR A 50 14.117 -6.417 -18.420 1.00 0.00 H new ATOM 0 HG23 THR A 50 13.051 -7.832 -18.578 1.00 0.00 H new ATOM 811 N GLU A 51 11.964 -7.099 -16.140 1.00 0.00 N ATOM 812 CA GLU A 51 11.952 -8.374 -15.445 1.00 0.00 C ATOM 813 C GLU A 51 12.125 -9.536 -16.409 1.00 0.00 C ATOM 814 O GLU A 51 13.222 -10.080 -16.561 1.00 0.00 O ATOM 815 CB GLU A 51 10.652 -8.474 -14.641 1.00 0.00 C ATOM 816 CG GLU A 51 10.044 -9.693 -14.239 1.00 0.00 C ATOM 817 CD GLU A 51 9.503 -9.758 -12.842 1.00 0.00 C ATOM 818 OE1 GLU A 51 8.799 -8.762 -12.562 1.00 0.00 O ATOM 819 OE2 GLU A 51 9.633 -10.718 -12.102 1.00 0.00 O ATOM 0 H GLU A 51 12.686 -6.456 -15.815 1.00 0.00 H new ATOM 0 HA GLU A 51 12.798 -8.430 -14.760 1.00 0.00 H new ATOM 0 HB2 GLU A 51 10.819 -7.904 -13.727 1.00 0.00 H new ATOM 0 HB3 GLU A 51 9.899 -7.937 -15.218 1.00 0.00 H new ATOM 0 HG2 GLU A 51 9.227 -9.907 -14.928 1.00 0.00 H new ATOM 0 HG3 GLU A 51 10.777 -10.491 -14.355 1.00 0.00 H new ATOM 826 N ARG A 52 11.007 -10.014 -16.947 1.00 0.00 N ATOM 827 CA ARG A 52 11.009 -11.183 -17.810 1.00 0.00 C ATOM 828 C ARG A 52 11.450 -10.806 -19.221 1.00 0.00 C ATOM 829 O ARG A 52 12.499 -11.242 -19.694 1.00 0.00 O ATOM 830 CB ARG A 52 9.632 -11.858 -17.859 1.00 0.00 C ATOM 831 CG ARG A 52 9.663 -13.372 -17.707 1.00 0.00 C ATOM 832 CD ARG A 52 8.438 -14.008 -18.270 1.00 0.00 C ATOM 833 NE ARG A 52 7.226 -13.296 -17.890 1.00 0.00 N ATOM 834 CZ ARG A 52 6.016 -13.609 -18.358 1.00 0.00 C ATOM 835 NH1 ARG A 52 5.807 -14.721 -19.056 1.00 0.00 N ATOM 836 NH2 ARG A 52 4.983 -12.816 -18.073 1.00 0.00 N ATOM 0 H ARG A 52 10.085 -9.605 -16.797 1.00 0.00 H new ATOM 0 HA ARG A 52 11.718 -11.895 -17.388 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.008 -11.439 -17.069 1.00 0.00 H new ATOM 0 HB3 ARG A 52 9.154 -11.611 -18.807 1.00 0.00 H new ATOM 0 HG2 ARG A 52 10.544 -13.770 -18.210 1.00 0.00 H new ATOM 0 HG3 ARG A 52 9.755 -13.630 -16.652 1.00 0.00 H new ATOM 0 HD2 ARG A 52 8.514 -14.039 -19.357 1.00 0.00 H new ATOM 0 HD3 ARG A 52 8.375 -15.040 -17.925 1.00 0.00 H new ATOM 0 HE ARG A 52 7.306 -12.519 -17.234 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.581 -15.358 -19.245 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.872 -14.937 -19.403 1.00 0.00 H new ATOM 0 HH21 ARG A 52 5.123 -11.981 -17.503 1.00 0.00 H new ATOM 0 HH22 ARG A 52 4.053 -13.044 -18.425 1.00 0.00 H new ATOM 850 N GLN A 53 10.527 -10.193 -19.957 1.00 0.00 N ATOM 851 CA GLN A 53 10.729 -9.935 -21.375 1.00 0.00 C ATOM 852 C GLN A 53 9.575 -9.106 -21.934 1.00 0.00 C ATOM 853 O GLN A 53 9.784 -8.206 -22.749 1.00 0.00 O ATOM 854 CB GLN A 53 10.927 -11.216 -22.189 1.00 0.00 C ATOM 855 CG GLN A 53 9.709 -12.119 -22.213 1.00 0.00 C ATOM 856 CD GLN A 53 9.923 -13.378 -23.017 1.00 0.00 C ATOM 857 OE1 GLN A 53 10.876 -14.125 -22.814 1.00 0.00 O ATOM 858 NE2 GLN A 53 9.065 -13.561 -24.018 1.00 0.00 N ATOM 0 H GLN A 53 9.632 -9.866 -19.592 1.00 0.00 H new ATOM 0 HA GLN A 53 11.654 -9.365 -21.467 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.190 -10.948 -23.212 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.771 -11.770 -21.778 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.443 -12.388 -21.191 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.864 -11.569 -22.628 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.287 -12.914 -24.148 1.00 0.00 H new ATOM 0 HE22 GLN A 53 9.185 -14.348 -24.655 1.00 0.00 H new ATOM 867 N ALA A 54 8.359 -9.583 -21.683 1.00 0.00 N ATOM 868 CA ALA A 54 7.178 -9.059 -22.358 1.00 0.00 C ATOM 869 C ALA A 54 7.285 -9.281 -23.863 1.00 0.00 C ATOM 870 O ALA A 54 7.720 -8.403 -24.606 1.00 0.00 O ATOM 871 CB ALA A 54 6.994 -7.581 -22.030 1.00 0.00 C ATOM 0 H ALA A 54 8.167 -10.331 -21.017 1.00 0.00 H new ATOM 0 HA ALA A 54 6.299 -9.596 -22.001 1.00 0.00 H new ATOM 0 HB1 ALA A 54 6.108 -7.202 -22.541 1.00 0.00 H new ATOM 0 HB2 ALA A 54 6.872 -7.460 -20.954 1.00 0.00 H new ATOM 0 HB3 ALA A 54 7.870 -7.023 -22.361 1.00 0.00 H new ATOM 877 N ASN A 55 6.737 -10.407 -24.313 1.00 0.00 N ATOM 878 CA ASN A 55 6.578 -10.657 -25.740 1.00 0.00 C ATOM 879 C ASN A 55 7.941 -10.694 -26.426 1.00 0.00 C ATOM 880 O ASN A 55 8.001 -10.748 -27.664 1.00 0.00 O ATOM 881 CB ASN A 55 5.584 -9.688 -26.375 1.00 0.00 C ATOM 882 CG ASN A 55 4.562 -10.373 -27.262 1.00 0.00 C ATOM 883 OD1 ASN A 55 4.262 -11.562 -27.083 1.00 0.00 O ATOM 884 ND2 ASN A 55 4.009 -9.622 -28.213 1.00 0.00 N ATOM 885 OXT ASN A 55 8.965 -10.464 -25.766 1.00 0.00 O ATOM 0 H ASN A 55 6.397 -11.157 -23.711 1.00 0.00 H new ATOM 0 HA ASN A 55 6.136 -11.643 -25.883 1.00 0.00 H new ATOM 0 HB2 ASN A 55 5.064 -9.143 -25.587 1.00 0.00 H new ATOM 0 HB3 ASN A 55 6.131 -8.952 -26.964 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.305 -10.022 -28.834 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.290 -8.647 -28.321 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 2.696 6.480 7.323 1.00 0.00 ZN HETATM 894 ZN ZN A 57 15.524 -4.463 -12.015 1.00 0.00 ZN