USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 382 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 5 THR OG1 : rot 72:sc= 0.621 USER MOD Set 1.2: A 8 THR OG1 : rot -151:sc= 0.631 USER MOD Single : A 2 THR OG1 : rot -54:sc= 1.21 USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0474) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot -30:sc= 0.996 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -2.18! C(o=-2.2!,f=-2.4!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= -0.807 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 29:sc= 0.193 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 118:sc= 0.485! USER MOD Single : A 48 HIS : no HE2:sc= -18.9! C(o=-19!,f=-22!) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 8.237 9.195 1.305 1.00 0.00 N ATOM 2 CA THR A 2 7.471 8.129 2.002 1.00 0.00 C ATOM 3 C THR A 2 7.262 6.918 1.098 1.00 0.00 C ATOM 4 O THR A 2 6.264 6.209 1.213 1.00 0.00 O ATOM 5 CB THR A 2 6.122 8.704 2.437 1.00 0.00 C ATOM 6 OG1 THR A 2 5.347 7.721 3.102 1.00 0.00 O ATOM 7 CG2 THR A 2 5.299 9.235 1.283 1.00 0.00 C ATOM 0 HA THR A 2 8.035 7.794 2.872 1.00 0.00 H new ATOM 0 HB THR A 2 6.362 9.533 3.103 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.274 6.924 2.536 1.00 0.00 H new ATOM 0 HG21 THR A 2 4.355 9.628 1.660 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.848 10.031 0.780 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.100 8.429 0.577 1.00 0.00 H new ATOM 17 N ASP A 3 8.214 6.690 0.198 1.00 0.00 N ATOM 18 CA ASP A 3 8.138 5.564 -0.726 1.00 0.00 C ATOM 19 C ASP A 3 9.025 4.416 -0.257 1.00 0.00 C ATOM 20 O ASP A 3 10.189 4.618 0.088 1.00 0.00 O ATOM 21 CB ASP A 3 8.551 6.005 -2.133 1.00 0.00 C ATOM 22 CG ASP A 3 7.360 6.204 -3.051 1.00 0.00 C ATOM 23 OD1 ASP A 3 6.955 5.230 -3.718 1.00 0.00 O ATOM 24 OD2 ASP A 3 6.835 7.336 -3.103 1.00 0.00 O ATOM 0 H ASP A 3 9.046 7.270 0.089 1.00 0.00 H new ATOM 0 HA ASP A 3 7.106 5.213 -0.751 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.115 6.935 -2.068 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.217 5.258 -2.564 1.00 0.00 H new ATOM 29 N VAL A 4 8.469 3.209 -0.250 1.00 0.00 N ATOM 30 CA VAL A 4 9.206 2.027 0.174 1.00 0.00 C ATOM 31 C VAL A 4 8.811 0.824 -0.673 1.00 0.00 C ATOM 32 O VAL A 4 7.922 0.910 -1.520 1.00 0.00 O ATOM 33 CB VAL A 4 8.968 1.699 1.664 1.00 0.00 C ATOM 34 CG1 VAL A 4 10.200 1.042 2.267 1.00 0.00 C ATOM 35 CG2 VAL A 4 8.592 2.950 2.448 1.00 0.00 C ATOM 0 H VAL A 4 7.507 3.025 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 4 10.265 2.246 0.038 1.00 0.00 H new ATOM 0 HB VAL A 4 8.134 1.000 1.727 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.015 0.817 3.318 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.419 0.118 1.731 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.050 1.719 2.185 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.430 2.689 3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.398 3.680 2.377 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.678 3.377 2.035 1.00 0.00 H new ATOM 45 N THR A 5 9.470 -0.299 -0.460 1.00 0.00 N ATOM 46 CA THR A 5 9.157 -1.486 -1.233 1.00 0.00 C ATOM 47 C THR A 5 8.004 -2.260 -0.621 1.00 0.00 C ATOM 48 O THR A 5 8.044 -2.677 0.536 1.00 0.00 O ATOM 49 CB THR A 5 10.386 -2.384 -1.365 1.00 0.00 C ATOM 50 OG1 THR A 5 10.811 -2.842 -0.093 1.00 0.00 O ATOM 51 CG2 THR A 5 11.564 -1.697 -2.021 1.00 0.00 C ATOM 0 H THR A 5 10.213 -0.415 0.229 1.00 0.00 H new ATOM 0 HA THR A 5 8.852 -1.159 -2.227 1.00 0.00 H new ATOM 0 HB THR A 5 10.070 -3.212 -1.999 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.173 -3.504 0.246 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.402 -2.391 -2.083 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.285 -1.375 -3.024 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.855 -0.829 -1.429 1.00 0.00 H new ATOM 59 N ILE A 6 6.994 -2.467 -1.447 1.00 0.00 N ATOM 60 CA ILE A 6 5.810 -3.215 -1.070 1.00 0.00 C ATOM 61 C ILE A 6 6.202 -4.605 -0.613 1.00 0.00 C ATOM 62 O ILE A 6 7.181 -5.183 -1.098 1.00 0.00 O ATOM 63 CB ILE A 6 4.776 -3.318 -2.231 1.00 0.00 C ATOM 64 CG1 ILE A 6 4.048 -4.670 -2.225 1.00 0.00 C ATOM 65 CG2 ILE A 6 5.444 -3.109 -3.580 1.00 0.00 C ATOM 66 CD1 ILE A 6 3.006 -4.803 -1.133 1.00 0.00 C ATOM 0 H ILE A 6 6.973 -2.118 -2.405 1.00 0.00 H new ATOM 0 HA ILE A 6 5.333 -2.672 -0.254 1.00 0.00 H new ATOM 0 HB ILE A 6 4.042 -2.528 -2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.567 -4.816 -3.192 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.783 -5.467 -2.111 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.698 -3.186 -4.371 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.903 -2.121 -3.609 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.210 -3.870 -3.728 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.537 -5.785 -1.196 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.483 -4.690 -0.159 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.248 -4.030 -1.258 1.00 0.00 H new ATOM 78 N LYS A 7 5.420 -5.113 0.324 1.00 0.00 N ATOM 79 CA LYS A 7 5.625 -6.435 0.921 1.00 0.00 C ATOM 80 C LYS A 7 6.366 -6.269 2.236 1.00 0.00 C ATOM 81 O LYS A 7 5.768 -6.398 3.302 1.00 0.00 O ATOM 82 CB LYS A 7 6.384 -7.384 -0.012 1.00 0.00 C ATOM 83 CG LYS A 7 6.090 -8.855 0.242 1.00 0.00 C ATOM 84 CD LYS A 7 6.640 -9.308 1.585 1.00 0.00 C ATOM 85 CE LYS A 7 6.944 -10.799 1.586 1.00 0.00 C ATOM 86 NZ LYS A 7 5.738 -11.615 1.277 1.00 0.00 N ATOM 0 H LYS A 7 4.612 -4.617 0.701 1.00 0.00 H new ATOM 0 HA LYS A 7 4.649 -6.889 1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.130 -7.145 -1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.454 -7.212 0.101 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.013 -9.022 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.528 -9.458 -0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.548 -8.750 1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.919 -9.082 2.370 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.722 -11.011 0.853 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.337 -11.088 2.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.959 -12.623 1.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.964 -11.347 1.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.447 -11.446 0.293 1.00 0.00 H new ATOM 100 N THR A 8 7.651 -5.913 2.170 1.00 0.00 N ATOM 101 CA THR A 8 8.403 -5.656 3.394 1.00 0.00 C ATOM 102 C THR A 8 7.606 -4.620 4.169 1.00 0.00 C ATOM 103 O THR A 8 7.373 -4.741 5.372 1.00 0.00 O ATOM 104 CB THR A 8 9.811 -5.139 3.083 1.00 0.00 C ATOM 105 OG1 THR A 8 9.931 -4.797 1.712 1.00 0.00 O ATOM 106 CG2 THR A 8 10.901 -6.138 3.407 1.00 0.00 C ATOM 0 H THR A 8 8.179 -5.799 1.305 1.00 0.00 H new ATOM 0 HA THR A 8 8.534 -6.571 3.971 1.00 0.00 H new ATOM 0 HB THR A 8 9.943 -4.264 3.719 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.860 -4.916 1.425 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.873 -5.708 3.163 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.868 -6.381 4.469 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.748 -7.045 2.823 1.00 0.00 H new ATOM 114 N LEU A 9 7.121 -3.643 3.409 1.00 0.00 N ATOM 115 CA LEU A 9 6.256 -2.597 3.914 1.00 0.00 C ATOM 116 C LEU A 9 4.903 -3.216 4.228 1.00 0.00 C ATOM 117 O LEU A 9 4.316 -2.977 5.282 1.00 0.00 O ATOM 118 CB LEU A 9 6.113 -1.464 2.899 1.00 0.00 C ATOM 119 CG LEU A 9 6.539 -0.092 3.417 1.00 0.00 C ATOM 120 CD1 LEU A 9 5.612 0.369 4.529 1.00 0.00 C ATOM 121 CD2 LEU A 9 7.980 -0.134 3.906 1.00 0.00 C ATOM 0 H LEU A 9 7.324 -3.560 2.413 1.00 0.00 H new ATOM 0 HA LEU A 9 6.688 -2.163 4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.707 -1.706 2.017 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.073 -1.410 2.578 1.00 0.00 H new ATOM 0 HG LEU A 9 6.473 0.623 2.597 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.931 1.348 4.886 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.593 0.436 4.149 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.647 -0.346 5.351 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.269 0.851 4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.069 -0.861 4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.635 -0.422 3.084 1.00 0.00 H new ATOM 133 N ALA A 10 4.416 -4.027 3.285 1.00 0.00 N ATOM 134 CA ALA A 10 3.133 -4.700 3.436 1.00 0.00 C ATOM 135 C ALA A 10 3.047 -5.319 4.823 1.00 0.00 C ATOM 136 O ALA A 10 2.081 -5.111 5.557 1.00 0.00 O ATOM 137 CB ALA A 10 2.980 -5.782 2.380 1.00 0.00 C ATOM 0 H ALA A 10 4.896 -4.231 2.408 1.00 0.00 H new ATOM 0 HA ALA A 10 2.331 -3.972 3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.017 -6.278 2.504 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.032 -5.333 1.388 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.781 -6.513 2.490 1.00 0.00 H new ATOM 143 N ALA A 11 4.093 -6.048 5.186 1.00 0.00 N ATOM 144 CA ALA A 11 4.182 -6.667 6.494 1.00 0.00 C ATOM 145 C ALA A 11 4.250 -5.590 7.569 1.00 0.00 C ATOM 146 O ALA A 11 3.517 -5.641 8.557 1.00 0.00 O ATOM 147 CB ALA A 11 5.396 -7.580 6.571 1.00 0.00 C ATOM 0 H ALA A 11 4.897 -6.224 4.584 1.00 0.00 H new ATOM 0 HA ALA A 11 3.292 -7.275 6.660 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.446 -8.036 7.560 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.312 -8.361 5.815 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.301 -6.998 6.393 1.00 0.00 H new ATOM 153 N GLU A 12 5.142 -4.612 7.364 1.00 0.00 N ATOM 154 CA GLU A 12 5.318 -3.508 8.310 1.00 0.00 C ATOM 155 C GLU A 12 3.985 -3.093 8.922 1.00 0.00 C ATOM 156 O GLU A 12 3.741 -3.354 10.101 1.00 0.00 O ATOM 157 CB GLU A 12 5.985 -2.307 7.633 1.00 0.00 C ATOM 158 CG GLU A 12 7.472 -2.499 7.382 1.00 0.00 C ATOM 159 CD GLU A 12 8.326 -2.018 8.538 1.00 0.00 C ATOM 160 OE1 GLU A 12 7.937 -1.028 9.192 1.00 0.00 O ATOM 161 OE2 GLU A 12 9.385 -2.631 8.789 1.00 0.00 O ATOM 0 H GLU A 12 5.753 -4.565 6.549 1.00 0.00 H new ATOM 0 HA GLU A 12 5.969 -3.860 9.110 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.487 -2.113 6.683 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.841 -1.424 8.255 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.673 -3.555 7.202 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.756 -1.962 6.477 1.00 0.00 H new ATOM 168 N ARG A 13 3.106 -2.474 8.131 1.00 0.00 N ATOM 169 CA ARG A 13 1.810 -2.083 8.655 1.00 0.00 C ATOM 170 C ARG A 13 0.962 -3.312 8.900 1.00 0.00 C ATOM 171 O ARG A 13 0.369 -3.485 9.965 1.00 0.00 O ATOM 172 CB ARG A 13 1.101 -1.126 7.705 1.00 0.00 C ATOM 173 CG ARG A 13 1.569 0.314 7.837 1.00 0.00 C ATOM 174 CD ARG A 13 1.055 0.952 9.118 1.00 0.00 C ATOM 175 NE ARG A 13 1.927 2.029 9.580 1.00 0.00 N ATOM 176 CZ ARG A 13 1.587 2.908 10.520 1.00 0.00 C ATOM 177 NH1 ARG A 13 0.395 2.843 11.099 1.00 0.00 N ATOM 178 NH2 ARG A 13 2.442 3.856 10.879 1.00 0.00 N ATOM 0 H ARG A 13 3.267 -2.240 7.151 1.00 0.00 H new ATOM 0 HA ARG A 13 1.963 -1.562 9.600 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.261 -1.459 6.680 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.028 -1.170 7.891 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.658 0.346 7.825 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.224 0.890 6.978 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.052 1.344 8.951 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.975 0.192 9.895 1.00 0.00 H new ATOM 0 HE ARG A 13 2.851 2.112 9.157 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.266 2.117 10.824 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.140 3.519 11.819 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.359 3.911 10.435 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.183 4.530 11.599 1.00 0.00 H new ATOM 192 N GLN A 14 0.923 -4.155 7.889 1.00 0.00 N ATOM 193 CA GLN A 14 0.162 -5.406 7.920 1.00 0.00 C ATOM 194 C GLN A 14 -1.304 -5.155 7.587 1.00 0.00 C ATOM 195 O GLN A 14 -1.906 -5.884 6.799 1.00 0.00 O ATOM 196 CB GLN A 14 0.285 -6.089 9.286 1.00 0.00 C ATOM 197 CG GLN A 14 0.573 -7.578 9.197 1.00 0.00 C ATOM 198 CD GLN A 14 -0.268 -8.395 10.160 1.00 0.00 C ATOM 199 OE1 GLN A 14 -1.484 -8.500 10.003 1.00 0.00 O ATOM 200 NE2 GLN A 14 0.378 -8.976 11.163 1.00 0.00 N ATOM 0 H GLN A 14 1.419 -3.998 7.012 1.00 0.00 H new ATOM 0 HA GLN A 14 0.582 -6.070 7.164 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.081 -5.607 9.854 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.640 -5.939 9.843 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.387 -7.920 8.179 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.629 -7.753 9.404 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.387 -8.862 11.254 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.135 -9.537 11.843 1.00 0.00 H new ATOM 209 N THR A 15 -1.870 -4.116 8.189 1.00 0.00 N ATOM 210 CA THR A 15 -3.263 -3.763 7.955 1.00 0.00 C ATOM 211 C THR A 15 -3.381 -2.386 7.305 1.00 0.00 C ATOM 212 O THR A 15 -4.484 -1.863 7.146 1.00 0.00 O ATOM 213 CB THR A 15 -4.041 -3.784 9.271 1.00 0.00 C ATOM 214 OG1 THR A 15 -5.370 -3.337 9.075 1.00 0.00 O ATOM 215 CG2 THR A 15 -3.420 -2.920 10.348 1.00 0.00 C ATOM 0 H THR A 15 -1.384 -3.503 8.844 1.00 0.00 H new ATOM 0 HA THR A 15 -3.687 -4.501 7.274 1.00 0.00 H new ATOM 0 HB THR A 15 -4.018 -4.822 9.603 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.393 -2.694 8.336 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.022 -2.980 11.255 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.410 -3.271 10.559 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.381 -1.885 10.007 1.00 0.00 H new ATOM 223 N SER A 16 -2.244 -1.797 6.926 1.00 0.00 N ATOM 224 CA SER A 16 -2.251 -0.483 6.294 1.00 0.00 C ATOM 225 C SER A 16 -1.583 -0.520 4.917 1.00 0.00 C ATOM 226 O SER A 16 -2.266 -0.683 3.906 1.00 0.00 O ATOM 227 CB SER A 16 -1.585 0.560 7.198 1.00 0.00 C ATOM 228 OG SER A 16 -2.480 1.618 7.496 1.00 0.00 O ATOM 0 H SER A 16 -1.318 -2.207 7.046 1.00 0.00 H new ATOM 0 HA SER A 16 -3.291 -0.192 6.147 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.254 0.087 8.123 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.696 0.958 6.708 1.00 0.00 H new ATOM 0 HG SER A 16 -2.034 2.270 8.075 1.00 0.00 H new ATOM 234 N VAL A 17 -0.261 -0.334 4.859 1.00 0.00 N ATOM 235 CA VAL A 17 0.429 -0.317 3.590 1.00 0.00 C ATOM 236 C VAL A 17 0.185 -1.563 2.737 1.00 0.00 C ATOM 237 O VAL A 17 -0.120 -1.412 1.570 1.00 0.00 O ATOM 238 CB VAL A 17 1.928 0.004 3.722 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.588 -0.865 4.778 1.00 0.00 C ATOM 240 CG2 VAL A 17 2.637 -0.138 2.381 1.00 0.00 C ATOM 0 H VAL A 17 0.337 -0.195 5.673 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.023 0.511 3.045 1.00 0.00 H new ATOM 0 HB VAL A 17 2.016 1.042 4.043 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.646 -0.614 4.847 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.111 -0.692 5.742 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.482 -1.915 4.504 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.695 0.094 2.502 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.529 -1.160 2.019 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.195 0.550 1.661 1.00 0.00 H new ATOM 250 N GLU A 18 0.297 -2.785 3.249 1.00 0.00 N ATOM 251 CA GLU A 18 0.042 -3.954 2.388 1.00 0.00 C ATOM 252 C GLU A 18 -1.262 -3.741 1.604 1.00 0.00 C ATOM 253 O GLU A 18 -1.296 -3.781 0.361 1.00 0.00 O ATOM 254 CB GLU A 18 -0.086 -5.220 3.241 1.00 0.00 C ATOM 255 CG GLU A 18 -0.460 -6.461 2.445 1.00 0.00 C ATOM 256 CD GLU A 18 -0.208 -7.743 3.214 1.00 0.00 C ATOM 257 OE1 GLU A 18 0.840 -7.835 3.889 1.00 0.00 O ATOM 258 OE2 GLU A 18 -1.058 -8.656 3.143 1.00 0.00 O ATOM 0 H GLU A 18 0.551 -2.997 4.214 1.00 0.00 H new ATOM 0 HA GLU A 18 0.876 -4.070 1.696 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.860 -5.399 3.753 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.839 -5.053 4.011 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.513 -6.408 2.169 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.112 -6.479 1.517 1.00 0.00 H new ATOM 265 N ARG A 19 -2.318 -3.466 2.353 1.00 0.00 N ATOM 266 CA ARG A 19 -3.623 -3.193 1.781 1.00 0.00 C ATOM 267 C ARG A 19 -3.528 -2.079 0.758 1.00 0.00 C ATOM 268 O ARG A 19 -4.066 -2.172 -0.350 1.00 0.00 O ATOM 269 CB ARG A 19 -4.626 -2.834 2.881 1.00 0.00 C ATOM 270 CG ARG A 19 -5.752 -3.844 3.030 1.00 0.00 C ATOM 271 CD ARG A 19 -5.219 -5.228 3.365 1.00 0.00 C ATOM 272 NE ARG A 19 -6.242 -6.260 3.214 1.00 0.00 N ATOM 273 CZ ARG A 19 -6.109 -7.508 3.659 1.00 0.00 C ATOM 274 NH1 ARG A 19 -4.999 -7.882 4.284 1.00 0.00 N ATOM 275 NH2 ARG A 19 -7.088 -8.384 3.479 1.00 0.00 N ATOM 0 H ARG A 19 -2.293 -3.426 3.372 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.977 -4.093 1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.097 -2.749 3.830 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.054 -1.855 2.666 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.435 -3.516 3.814 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.327 -3.889 2.105 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.374 -5.458 2.716 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.846 -5.235 4.389 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.110 -6.010 2.740 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.243 -7.212 4.425 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.902 -8.839 4.623 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.943 -8.102 3.000 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.986 -9.340 3.820 1.00 0.00 H new ATOM 289 N LEU A 20 -2.846 -1.021 1.154 1.00 0.00 N ATOM 290 CA LEU A 20 -2.669 0.138 0.303 1.00 0.00 C ATOM 291 C LEU A 20 -2.082 -0.260 -1.036 1.00 0.00 C ATOM 292 O LEU A 20 -2.574 0.150 -2.072 1.00 0.00 O ATOM 293 CB LEU A 20 -1.842 1.243 1.005 1.00 0.00 C ATOM 294 CG LEU A 20 -0.302 1.223 0.864 1.00 0.00 C ATOM 295 CD1 LEU A 20 0.143 1.395 -0.585 1.00 0.00 C ATOM 296 CD2 LEU A 20 0.288 2.337 1.711 1.00 0.00 C ATOM 0 H LEU A 20 -2.402 -0.942 2.069 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.652 0.567 0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.195 2.205 0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.077 1.206 2.069 1.00 0.00 H new ATOM 0 HG LEU A 20 0.055 0.251 1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.232 1.375 -0.636 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.264 0.584 -1.189 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.220 2.349 -0.966 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.374 2.329 1.617 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.099 3.297 1.370 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.013 2.185 2.755 1.00 0.00 H new ATOM 308 N VAL A 21 -1.036 -1.042 -1.019 1.00 0.00 N ATOM 309 CA VAL A 21 -0.374 -1.468 -2.230 1.00 0.00 C ATOM 310 C VAL A 21 -1.357 -2.004 -3.260 1.00 0.00 C ATOM 311 O VAL A 21 -1.299 -1.623 -4.429 1.00 0.00 O ATOM 312 CB VAL A 21 0.702 -2.530 -1.939 1.00 0.00 C ATOM 313 CG1 VAL A 21 1.745 -2.514 -3.031 1.00 0.00 C ATOM 314 CG2 VAL A 21 1.358 -2.293 -0.584 1.00 0.00 C ATOM 0 H VAL A 21 -0.615 -1.405 -0.164 1.00 0.00 H new ATOM 0 HA VAL A 21 0.107 -0.582 -2.645 1.00 0.00 H new ATOM 0 HB VAL A 21 0.220 -3.507 -1.913 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.504 -3.267 -2.820 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.273 -2.733 -3.989 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.212 -1.530 -3.073 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.113 -3.059 -0.407 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.829 -1.310 -0.575 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.602 -2.341 0.200 1.00 0.00 H new ATOM 324 N GLN A 22 -2.246 -2.897 -2.847 1.00 0.00 N ATOM 325 CA GLN A 22 -3.209 -3.473 -3.796 1.00 0.00 C ATOM 326 C GLN A 22 -4.186 -2.448 -4.374 1.00 0.00 C ATOM 327 O GLN A 22 -4.146 -2.135 -5.578 1.00 0.00 O ATOM 328 CB GLN A 22 -3.978 -4.628 -3.152 1.00 0.00 C ATOM 329 CG GLN A 22 -4.308 -5.752 -4.120 1.00 0.00 C ATOM 330 CD GLN A 22 -5.686 -6.339 -3.883 1.00 0.00 C ATOM 331 OE1 GLN A 22 -6.608 -6.130 -4.670 1.00 0.00 O ATOM 332 NE2 GLN A 22 -5.833 -7.080 -2.790 1.00 0.00 N ATOM 0 H GLN A 22 -2.327 -3.236 -1.888 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.618 -3.846 -4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.390 -5.031 -2.327 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.904 -4.244 -2.725 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.248 -5.376 -5.141 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.560 -6.539 -4.025 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.041 -7.228 -2.164 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.737 -7.501 -2.577 1.00 0.00 H new ATOM 341 N GLN A 23 -5.064 -1.925 -3.536 1.00 0.00 N ATOM 342 CA GLN A 23 -6.036 -0.949 -4.001 1.00 0.00 C ATOM 343 C GLN A 23 -5.322 0.127 -4.818 1.00 0.00 C ATOM 344 O GLN A 23 -5.735 0.475 -5.924 1.00 0.00 O ATOM 345 CB GLN A 23 -6.787 -0.346 -2.811 1.00 0.00 C ATOM 346 CG GLN A 23 -7.445 -1.382 -1.910 1.00 0.00 C ATOM 347 CD GLN A 23 -8.099 -2.510 -2.687 1.00 0.00 C ATOM 348 OE1 GLN A 23 -8.903 -2.274 -3.589 1.00 0.00 O ATOM 349 NE2 GLN A 23 -7.758 -3.744 -2.337 1.00 0.00 N ATOM 0 H GLN A 23 -5.125 -2.155 -2.544 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.771 -1.435 -4.642 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.092 0.248 -2.218 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.552 0.336 -3.184 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.696 -1.798 -1.236 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.195 -0.892 -1.289 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.087 -3.893 -1.583 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.167 -4.543 -2.822 1.00 0.00 H new ATOM 358 N PHE A 24 -4.234 0.624 -4.251 1.00 0.00 N ATOM 359 CA PHE A 24 -3.400 1.640 -4.871 1.00 0.00 C ATOM 360 C PHE A 24 -3.045 1.282 -6.285 1.00 0.00 C ATOM 361 O PHE A 24 -3.126 2.128 -7.175 1.00 0.00 O ATOM 362 CB PHE A 24 -2.174 1.970 -4.040 1.00 0.00 C ATOM 363 CG PHE A 24 -2.507 3.100 -3.132 1.00 0.00 C ATOM 364 CD1 PHE A 24 -2.716 4.361 -3.656 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.721 2.890 -1.787 1.00 0.00 C ATOM 366 CE1 PHE A 24 -3.118 5.395 -2.848 1.00 0.00 C ATOM 367 CE2 PHE A 24 -3.144 3.908 -0.981 1.00 0.00 C ATOM 368 CZ PHE A 24 -3.341 5.164 -1.507 1.00 0.00 C ATOM 0 H PHE A 24 -3.901 0.328 -3.333 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.996 2.552 -4.912 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.863 1.100 -3.462 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.339 2.238 -4.687 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.562 4.535 -4.711 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.552 1.910 -1.366 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.259 6.383 -3.260 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.324 3.727 0.068 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.671 5.970 -0.869 1.00 0.00 H new ATOM 378 N ALA A 25 -2.667 0.030 -6.512 1.00 0.00 N ATOM 379 CA ALA A 25 -2.345 -0.391 -7.856 1.00 0.00 C ATOM 380 C ALA A 25 -3.445 0.171 -8.728 1.00 0.00 C ATOM 381 O ALA A 25 -3.191 0.826 -9.739 1.00 0.00 O ATOM 382 CB ALA A 25 -2.269 -1.907 -7.959 1.00 0.00 C ATOM 0 H ALA A 25 -2.579 -0.692 -5.797 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.365 -0.028 -8.167 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.025 -2.190 -8.983 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.497 -2.279 -7.286 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.231 -2.339 -7.682 1.00 0.00 H new ATOM 388 N ASP A 26 -4.676 -0.014 -8.264 1.00 0.00 N ATOM 389 CA ASP A 26 -5.827 0.564 -8.948 1.00 0.00 C ATOM 390 C ASP A 26 -5.698 2.104 -8.948 1.00 0.00 C ATOM 391 O ASP A 26 -5.829 2.747 -9.990 1.00 0.00 O ATOM 392 CB ASP A 26 -7.128 0.140 -8.261 1.00 0.00 C ATOM 393 CG ASP A 26 -8.133 -0.440 -9.237 1.00 0.00 C ATOM 394 OD1 ASP A 26 -8.145 -0.005 -10.407 1.00 0.00 O ATOM 395 OD2 ASP A 26 -8.909 -1.331 -8.829 1.00 0.00 O ATOM 0 H ASP A 26 -4.901 -0.553 -7.428 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.853 0.202 -9.976 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.905 -0.598 -7.491 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.568 1.001 -7.759 1.00 0.00 H new ATOM 400 N ALA A 27 -5.424 2.676 -7.763 1.00 0.00 N ATOM 401 CA ALA A 27 -5.253 4.133 -7.593 1.00 0.00 C ATOM 402 C ALA A 27 -4.296 4.733 -8.632 1.00 0.00 C ATOM 403 O ALA A 27 -4.712 5.385 -9.591 1.00 0.00 O ATOM 404 CB ALA A 27 -4.720 4.438 -6.205 1.00 0.00 C ATOM 0 H ALA A 27 -5.315 2.146 -6.898 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.235 4.584 -7.733 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.598 5.515 -6.091 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.423 4.071 -5.457 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.756 3.947 -6.069 1.00 0.00 H new ATOM 410 N GLY A 28 -3.004 4.509 -8.394 1.00 0.00 N ATOM 411 CA GLY A 28 -1.938 5.018 -9.254 1.00 0.00 C ATOM 412 C GLY A 28 -0.562 4.811 -8.618 1.00 0.00 C ATOM 413 O GLY A 28 0.456 5.280 -9.127 1.00 0.00 O ATOM 0 H GLY A 28 -2.667 3.968 -7.597 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.974 4.513 -10.219 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.097 6.080 -9.444 1.00 0.00 H new ATOM 417 N ILE A 29 -0.565 4.090 -7.500 1.00 0.00 N ATOM 418 CA ILE A 29 0.618 3.751 -6.725 1.00 0.00 C ATOM 419 C ILE A 29 1.057 2.338 -7.127 1.00 0.00 C ATOM 420 O ILE A 29 0.488 1.776 -8.065 1.00 0.00 O ATOM 421 CB ILE A 29 0.323 3.906 -5.201 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.815 5.271 -4.719 1.00 0.00 C ATOM 423 CG2 ILE A 29 0.930 2.802 -4.343 1.00 0.00 C ATOM 424 CD1 ILE A 29 0.061 6.434 -5.327 1.00 0.00 C ATOM 0 H ILE A 29 -1.423 3.714 -7.097 1.00 0.00 H new ATOM 0 HA ILE A 29 1.444 4.430 -6.935 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.758 3.824 -5.084 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.726 5.318 -3.634 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.874 5.371 -4.956 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.683 2.977 -3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.529 1.837 -4.654 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.013 2.801 -4.465 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.463 7.370 -4.940 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.171 6.412 -6.411 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.995 6.358 -5.068 1.00 0.00 H new ATOM 436 N ARG A 30 2.116 1.792 -6.536 1.00 0.00 N ATOM 437 CA ARG A 30 2.585 0.474 -6.960 1.00 0.00 C ATOM 438 C ARG A 30 1.706 -0.636 -6.391 1.00 0.00 C ATOM 439 O ARG A 30 0.968 -0.429 -5.425 1.00 0.00 O ATOM 440 CB ARG A 30 4.038 0.259 -6.553 1.00 0.00 C ATOM 441 CG ARG A 30 4.869 -0.424 -7.629 1.00 0.00 C ATOM 442 CD ARG A 30 5.124 0.505 -8.806 1.00 0.00 C ATOM 443 NE ARG A 30 5.940 1.658 -8.428 1.00 0.00 N ATOM 444 CZ ARG A 30 7.266 1.707 -8.547 1.00 0.00 C ATOM 445 NH1 ARG A 30 7.939 0.666 -9.025 1.00 0.00 N ATOM 446 NH2 ARG A 30 7.922 2.800 -8.183 1.00 0.00 N ATOM 0 H ARG A 30 2.653 2.225 -5.784 1.00 0.00 H new ATOM 0 HA ARG A 30 2.519 0.435 -8.047 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.487 1.223 -6.313 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.068 -0.342 -5.644 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.820 -0.747 -7.206 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.353 -1.320 -7.975 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.624 -0.047 -9.602 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.172 0.851 -9.207 1.00 0.00 H new ATOM 0 HE ARG A 30 5.464 2.477 -8.049 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.441 -0.179 -9.304 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.954 0.712 -9.113 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.411 3.602 -7.813 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.937 2.839 -8.273 1.00 0.00 H new ATOM 460 N LYS A 31 1.780 -1.802 -7.030 1.00 0.00 N ATOM 461 CA LYS A 31 0.965 -2.962 -6.659 1.00 0.00 C ATOM 462 C LYS A 31 1.602 -3.831 -5.583 1.00 0.00 C ATOM 463 O LYS A 31 2.783 -3.696 -5.265 1.00 0.00 O ATOM 464 CB LYS A 31 0.678 -3.812 -7.897 1.00 0.00 C ATOM 465 CG LYS A 31 1.912 -4.483 -8.476 1.00 0.00 C ATOM 466 CD LYS A 31 1.782 -4.691 -9.978 1.00 0.00 C ATOM 467 CE LYS A 31 2.581 -3.659 -10.759 1.00 0.00 C ATOM 468 NZ LYS A 31 3.481 -4.294 -11.760 1.00 0.00 N ATOM 0 H LYS A 31 2.405 -1.971 -7.818 1.00 0.00 H new ATOM 0 HA LYS A 31 0.039 -2.568 -6.240 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.054 -4.577 -7.640 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.225 -3.182 -8.662 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.791 -3.873 -8.267 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.068 -5.445 -7.987 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.127 -5.692 -10.238 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.732 -4.631 -10.264 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.897 -2.978 -11.266 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.173 -3.059 -10.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.007 -3.557 -12.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.151 -4.924 -11.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.915 -4.846 -12.436 1.00 0.00 H new ATOM 482 N SER A 32 0.774 -4.710 -5.016 1.00 0.00 N ATOM 483 CA SER A 32 1.182 -5.609 -3.943 1.00 0.00 C ATOM 484 C SER A 32 1.808 -6.893 -4.459 1.00 0.00 C ATOM 485 O SER A 32 1.649 -7.255 -5.625 1.00 0.00 O ATOM 486 CB SER A 32 -0.020 -5.946 -3.060 1.00 0.00 C ATOM 487 OG SER A 32 0.389 -6.266 -1.741 1.00 0.00 O ATOM 0 H SER A 32 -0.202 -4.816 -5.292 1.00 0.00 H new ATOM 0 HA SER A 32 1.943 -5.086 -3.363 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.706 -5.099 -3.036 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.566 -6.786 -3.489 1.00 0.00 H new ATOM 0 HG SER A 32 -0.398 -6.476 -1.196 1.00 0.00 H new ATOM 493 N ALA A 33 2.520 -7.572 -3.554 1.00 0.00 N ATOM 494 CA ALA A 33 3.204 -8.830 -3.846 1.00 0.00 C ATOM 495 C ALA A 33 4.680 -8.581 -4.125 1.00 0.00 C ATOM 496 O ALA A 33 5.236 -9.103 -5.091 1.00 0.00 O ATOM 497 CB ALA A 33 2.556 -9.567 -5.014 1.00 0.00 C ATOM 0 H ALA A 33 2.637 -7.259 -2.590 1.00 0.00 H new ATOM 0 HA ALA A 33 3.114 -9.466 -2.966 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.093 -10.497 -5.200 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.517 -9.790 -4.772 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.595 -8.941 -5.906 1.00 0.00 H new ATOM 503 N ASP A 34 5.317 -7.779 -3.269 1.00 0.00 N ATOM 504 CA ASP A 34 6.736 -7.470 -3.436 1.00 0.00 C ATOM 505 C ASP A 34 6.976 -6.640 -4.695 1.00 0.00 C ATOM 506 O ASP A 34 6.769 -7.110 -5.814 1.00 0.00 O ATOM 507 CB ASP A 34 7.560 -8.760 -3.497 1.00 0.00 C ATOM 508 CG ASP A 34 8.885 -8.635 -2.773 1.00 0.00 C ATOM 509 OD1 ASP A 34 9.710 -7.794 -3.187 1.00 0.00 O ATOM 510 OD2 ASP A 34 9.098 -9.376 -1.790 1.00 0.00 O ATOM 0 H ASP A 34 4.877 -7.337 -2.462 1.00 0.00 H new ATOM 0 HA ASP A 34 7.053 -6.884 -2.574 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.985 -9.576 -3.059 1.00 0.00 H new ATOM 0 HB3 ASP A 34 7.742 -9.022 -4.539 1.00 0.00 H new ATOM 515 N ASP A 35 7.414 -5.402 -4.493 1.00 0.00 N ATOM 516 CA ASP A 35 7.689 -4.474 -5.598 1.00 0.00 C ATOM 517 C ASP A 35 8.135 -3.128 -5.029 1.00 0.00 C ATOM 518 O ASP A 35 8.766 -3.089 -3.969 1.00 0.00 O ATOM 519 CB ASP A 35 6.442 -4.307 -6.472 1.00 0.00 C ATOM 520 CG ASP A 35 6.787 -4.072 -7.931 1.00 0.00 C ATOM 521 OD1 ASP A 35 7.937 -3.673 -8.212 1.00 0.00 O ATOM 522 OD2 ASP A 35 5.908 -4.288 -8.791 1.00 0.00 O ATOM 0 H ASP A 35 7.589 -5.010 -3.568 1.00 0.00 H new ATOM 0 HA ASP A 35 8.487 -4.877 -6.221 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.820 -5.198 -6.387 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.851 -3.469 -6.101 1.00 0.00 H new ATOM 527 N SER A 36 7.773 -2.014 -5.662 1.00 0.00 N ATOM 528 CA SER A 36 8.141 -0.702 -5.120 1.00 0.00 C ATOM 529 C SER A 36 6.923 0.210 -5.004 1.00 0.00 C ATOM 530 O SER A 36 6.560 0.910 -5.947 1.00 0.00 O ATOM 531 CB SER A 36 9.222 -0.042 -5.980 1.00 0.00 C ATOM 532 OG SER A 36 9.825 1.044 -5.299 1.00 0.00 O ATOM 0 H SER A 36 7.238 -1.988 -6.530 1.00 0.00 H new ATOM 0 HA SER A 36 8.542 -0.859 -4.119 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.982 -0.778 -6.242 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.783 0.309 -6.914 1.00 0.00 H new ATOM 0 HG SER A 36 10.513 1.447 -5.870 1.00 0.00 H new ATOM 538 N VAL A 37 6.290 0.165 -3.836 1.00 0.00 N ATOM 539 CA VAL A 37 5.085 0.935 -3.549 1.00 0.00 C ATOM 540 C VAL A 37 5.315 2.083 -2.575 1.00 0.00 C ATOM 541 O VAL A 37 6.407 2.264 -2.045 1.00 0.00 O ATOM 542 CB VAL A 37 4.005 0.013 -2.972 1.00 0.00 C ATOM 543 CG1 VAL A 37 4.038 -0.005 -1.447 1.00 0.00 C ATOM 544 CG2 VAL A 37 2.638 0.429 -3.482 1.00 0.00 C ATOM 0 H VAL A 37 6.602 -0.412 -3.055 1.00 0.00 H new ATOM 0 HA VAL A 37 4.769 1.370 -4.497 1.00 0.00 H new ATOM 0 HB VAL A 37 4.211 -1.003 -3.310 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.258 -0.669 -1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.011 -0.361 -1.108 1.00 0.00 H new ATOM 0 HG13 VAL A 37 3.868 1.003 -1.067 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.878 -0.232 -3.066 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.433 1.455 -3.177 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.620 0.364 -4.570 1.00 0.00 H new ATOM 554 N SER A 38 4.258 2.854 -2.333 1.00 0.00 N ATOM 555 CA SER A 38 4.338 3.969 -1.409 1.00 0.00 C ATOM 556 C SER A 38 3.665 3.619 -0.073 1.00 0.00 C ATOM 557 O SER A 38 2.496 3.251 -0.047 1.00 0.00 O ATOM 558 CB SER A 38 3.676 5.208 -2.017 1.00 0.00 C ATOM 559 OG SER A 38 4.556 5.871 -2.908 1.00 0.00 O ATOM 0 H SER A 38 3.343 2.724 -2.764 1.00 0.00 H new ATOM 0 HA SER A 38 5.390 4.182 -1.222 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.769 4.917 -2.546 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.376 5.891 -1.222 1.00 0.00 H new ATOM 0 HG SER A 38 5.173 5.220 -3.303 1.00 0.00 H new ATOM 565 N ALA A 39 4.405 3.741 1.033 1.00 0.00 N ATOM 566 CA ALA A 39 3.872 3.445 2.357 1.00 0.00 C ATOM 567 C ALA A 39 3.141 4.653 2.920 1.00 0.00 C ATOM 568 O ALA A 39 3.393 5.786 2.512 1.00 0.00 O ATOM 569 CB ALA A 39 4.992 3.026 3.295 1.00 0.00 C ATOM 0 H ALA A 39 5.379 4.044 1.032 1.00 0.00 H new ATOM 0 HA ALA A 39 3.163 2.622 2.267 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.579 2.808 4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.482 2.135 2.902 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.719 3.834 3.377 1.00 0.00 H new ATOM 575 N GLN A 40 2.216 4.406 3.844 1.00 0.00 N ATOM 576 CA GLN A 40 1.428 5.480 4.440 1.00 0.00 C ATOM 577 C GLN A 40 0.380 5.964 3.450 1.00 0.00 C ATOM 578 O GLN A 40 -0.407 6.862 3.750 1.00 0.00 O ATOM 579 CB GLN A 40 2.327 6.640 4.879 1.00 0.00 C ATOM 580 CG GLN A 40 2.155 7.024 6.340 1.00 0.00 C ATOM 581 CD GLN A 40 2.591 8.449 6.624 1.00 0.00 C ATOM 582 OE1 GLN A 40 1.774 9.302 6.969 1.00 0.00 O ATOM 583 NE2 GLN A 40 3.883 8.713 6.479 1.00 0.00 N ATOM 0 H GLN A 40 1.995 3.474 4.195 1.00 0.00 H new ATOM 0 HA GLN A 40 0.926 5.091 5.326 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.368 6.369 4.703 1.00 0.00 H new ATOM 0 HB3 GLN A 40 2.115 7.509 4.256 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.109 6.905 6.622 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.733 6.340 6.962 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.525 7.975 6.191 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.234 9.654 6.656 1.00 0.00 H new ATOM 592 N GLU A 41 0.365 5.351 2.270 1.00 0.00 N ATOM 593 CA GLU A 41 -0.593 5.703 1.247 1.00 0.00 C ATOM 594 C GLU A 41 -1.973 5.176 1.608 1.00 0.00 C ATOM 595 O GLU A 41 -2.972 5.650 1.075 1.00 0.00 O ATOM 596 CB GLU A 41 -0.142 5.181 -0.120 1.00 0.00 C ATOM 597 CG GLU A 41 0.765 6.146 -0.864 1.00 0.00 C ATOM 598 CD GLU A 41 0.059 7.435 -1.239 1.00 0.00 C ATOM 599 OE1 GLU A 41 -0.556 7.481 -2.325 1.00 0.00 O ATOM 600 OE2 GLU A 41 0.123 8.399 -0.447 1.00 0.00 O ATOM 0 H GLU A 41 1.011 4.607 2.006 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.651 6.790 1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.380 4.234 0.015 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.021 4.976 -0.731 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.631 6.377 -0.244 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.139 5.664 -1.767 1.00 0.00 H new ATOM 607 N LYS A 42 -2.027 4.207 2.533 1.00 0.00 N ATOM 608 CA LYS A 42 -3.305 3.631 2.972 1.00 0.00 C ATOM 609 C LYS A 42 -4.443 4.663 2.942 1.00 0.00 C ATOM 610 O LYS A 42 -5.585 4.327 2.630 1.00 0.00 O ATOM 611 CB LYS A 42 -3.163 3.060 4.384 1.00 0.00 C ATOM 612 CG LYS A 42 -4.438 2.425 4.916 1.00 0.00 C ATOM 613 CD LYS A 42 -5.190 3.372 5.838 1.00 0.00 C ATOM 614 CE LYS A 42 -5.754 2.644 7.047 1.00 0.00 C ATOM 615 NZ LYS A 42 -5.931 3.554 8.211 1.00 0.00 N ATOM 0 H LYS A 42 -1.206 3.808 2.989 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.561 2.834 2.274 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.368 2.315 4.387 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.855 3.858 5.060 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.080 2.142 4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.192 1.510 5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.521 4.166 6.170 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.002 3.848 5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.713 2.197 6.787 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.087 1.828 7.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.318 3.019 9.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.012 3.961 8.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.588 4.319 7.957 1.00 0.00 H new ATOM 629 N GLN A 43 -4.123 5.918 3.264 1.00 0.00 N ATOM 630 CA GLN A 43 -5.114 6.996 3.268 1.00 0.00 C ATOM 631 C GLN A 43 -5.921 7.028 1.967 1.00 0.00 C ATOM 632 O GLN A 43 -7.151 6.999 1.992 1.00 0.00 O ATOM 633 CB GLN A 43 -4.426 8.346 3.485 1.00 0.00 C ATOM 634 CG GLN A 43 -5.185 9.273 4.422 1.00 0.00 C ATOM 635 CD GLN A 43 -4.512 9.417 5.773 1.00 0.00 C ATOM 636 OE1 GLN A 43 -4.396 8.453 6.528 1.00 0.00 O ATOM 637 NE2 GLN A 43 -4.061 10.628 6.083 1.00 0.00 N ATOM 0 H GLN A 43 -3.183 6.213 3.526 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.806 6.804 4.088 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.427 8.175 3.887 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.301 8.840 2.521 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -5.276 10.256 3.959 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -6.196 8.892 4.563 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -4.179 11.400 5.426 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.597 10.786 6.978 1.00 0.00 H new ATOM 646 N THR A 44 -5.223 7.067 0.833 1.00 0.00 N ATOM 647 CA THR A 44 -5.869 7.080 -0.470 1.00 0.00 C ATOM 648 C THR A 44 -6.509 5.722 -0.752 1.00 0.00 C ATOM 649 O THR A 44 -7.607 5.652 -1.290 1.00 0.00 O ATOM 650 CB THR A 44 -4.943 7.543 -1.597 1.00 0.00 C ATOM 651 OG1 THR A 44 -3.647 7.840 -1.107 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.448 8.781 -2.306 1.00 0.00 C ATOM 0 H THR A 44 -4.204 7.090 0.795 1.00 0.00 H new ATOM 0 HA THR A 44 -6.661 7.828 -0.438 1.00 0.00 H new ATOM 0 HB THR A 44 -4.915 6.711 -2.301 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.994 7.240 -1.524 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.749 9.060 -3.094 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.425 8.577 -2.744 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.535 9.600 -1.592 1.00 0.00 H new ATOM 660 N LEU A 45 -5.812 4.634 -0.407 1.00 0.00 N ATOM 661 CA LEU A 45 -6.340 3.288 -0.644 1.00 0.00 C ATOM 662 C LEU A 45 -7.785 3.268 -0.187 1.00 0.00 C ATOM 663 O LEU A 45 -8.683 2.891 -0.938 1.00 0.00 O ATOM 664 CB LEU A 45 -5.502 2.235 0.105 1.00 0.00 C ATOM 665 CG LEU A 45 -6.240 1.398 1.160 1.00 0.00 C ATOM 666 CD1 LEU A 45 -7.274 0.491 0.507 1.00 0.00 C ATOM 667 CD2 LEU A 45 -5.252 0.575 1.970 1.00 0.00 C ATOM 0 H LEU A 45 -4.892 4.658 0.032 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.285 3.040 -1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.072 1.555 -0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.671 2.744 0.593 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.760 2.081 1.832 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.783 -0.092 1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.002 1.098 -0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.778 -0.183 -0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.791 -0.012 2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.705 -0.094 1.306 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.550 1.240 2.473 1.00 0.00 H new ATOM 679 N ILE A 46 -8.010 3.765 1.015 1.00 0.00 N ATOM 680 CA ILE A 46 -9.353 3.901 1.534 1.00 0.00 C ATOM 681 C ILE A 46 -10.158 4.717 0.530 1.00 0.00 C ATOM 682 O ILE A 46 -11.294 4.386 0.192 1.00 0.00 O ATOM 683 CB ILE A 46 -9.376 4.596 2.911 1.00 0.00 C ATOM 684 CG1 ILE A 46 -8.529 3.814 3.915 1.00 0.00 C ATOM 685 CG2 ILE A 46 -10.806 4.736 3.414 1.00 0.00 C ATOM 686 CD1 ILE A 46 -8.461 4.461 5.282 1.00 0.00 C ATOM 0 H ILE A 46 -7.277 4.081 1.649 1.00 0.00 H new ATOM 0 HA ILE A 46 -9.782 2.909 1.673 1.00 0.00 H new ATOM 0 HB ILE A 46 -8.951 5.594 2.803 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -8.938 2.809 4.018 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -7.518 3.709 3.521 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -10.803 5.228 4.386 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -11.384 5.332 2.707 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -11.257 3.748 3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -7.844 3.852 5.943 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -8.024 5.456 5.192 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -9.466 4.542 5.697 1.00 0.00 H new ATOM 698 N ASP A 47 -9.538 5.806 0.075 1.00 0.00 N ATOM 699 CA ASP A 47 -10.149 6.725 -0.878 1.00 0.00 C ATOM 700 C ASP A 47 -10.772 6.011 -2.085 1.00 0.00 C ATOM 701 O ASP A 47 -11.995 5.990 -2.227 1.00 0.00 O ATOM 702 CB ASP A 47 -9.129 7.756 -1.365 1.00 0.00 C ATOM 703 CG ASP A 47 -9.787 9.035 -1.846 1.00 0.00 C ATOM 704 OD1 ASP A 47 -10.096 9.898 -0.997 1.00 0.00 O ATOM 705 OD2 ASP A 47 -9.992 9.173 -3.070 1.00 0.00 O ATOM 0 H ASP A 47 -8.596 6.074 0.359 1.00 0.00 H new ATOM 0 HA ASP A 47 -10.956 7.225 -0.342 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.436 7.989 -0.556 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.540 7.326 -2.175 1.00 0.00 H new ATOM 710 N HIS A 48 -9.940 5.447 -2.966 1.00 0.00 N ATOM 711 CA HIS A 48 -10.452 4.769 -4.162 1.00 0.00 C ATOM 712 C HIS A 48 -11.255 3.515 -3.819 1.00 0.00 C ATOM 713 O HIS A 48 -12.352 3.316 -4.342 1.00 0.00 O ATOM 714 CB HIS A 48 -9.338 4.437 -5.171 1.00 0.00 C ATOM 715 CG HIS A 48 -8.117 3.773 -4.605 1.00 0.00 C ATOM 716 ND1 HIS A 48 -6.991 4.473 -4.229 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.817 2.464 -4.409 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.061 3.620 -3.835 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.539 2.407 -3.924 1.00 0.00 N ATOM 0 H HIS A 48 -8.924 5.445 -2.877 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.129 5.479 -4.637 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.755 3.790 -5.943 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.031 5.361 -5.661 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -6.891 5.488 -4.251 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.467 1.623 -4.600 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.070 3.882 -3.496 1.00 0.00 H new ATOM 728 N LEU A 49 -10.709 2.663 -2.961 1.00 0.00 N ATOM 729 CA LEU A 49 -11.389 1.424 -2.582 1.00 0.00 C ATOM 730 C LEU A 49 -12.840 1.686 -2.178 1.00 0.00 C ATOM 731 O LEU A 49 -13.769 1.309 -2.892 1.00 0.00 O ATOM 732 CB LEU A 49 -10.643 0.737 -1.433 1.00 0.00 C ATOM 733 CG LEU A 49 -11.381 -0.441 -0.790 1.00 0.00 C ATOM 734 CD1 LEU A 49 -10.400 -1.520 -0.357 1.00 0.00 C ATOM 735 CD2 LEU A 49 -12.208 0.033 0.396 1.00 0.00 C ATOM 0 H LEU A 49 -9.803 2.803 -2.515 1.00 0.00 H new ATOM 0 HA LEU A 49 -11.392 0.767 -3.452 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.681 0.383 -1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -10.433 1.478 -0.662 1.00 0.00 H new ATOM 0 HG LEU A 49 -12.054 -0.869 -1.533 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -10.946 -2.347 0.097 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -9.850 -1.882 -1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -9.700 -1.105 0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -12.726 -0.817 0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -11.552 0.488 1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.939 0.768 0.059 1.00 0.00 H new ATOM 747 N ASN A 50 -13.029 2.329 -1.032 1.00 0.00 N ATOM 748 CA ASN A 50 -14.368 2.637 -0.540 1.00 0.00 C ATOM 749 C ASN A 50 -15.130 3.503 -1.539 1.00 0.00 C ATOM 750 O ASN A 50 -14.503 3.976 -2.509 1.00 0.00 O ATOM 751 CB ASN A 50 -14.285 3.349 0.812 1.00 0.00 C ATOM 752 CG ASN A 50 -15.320 2.843 1.798 1.00 0.00 C ATOM 753 OD1 ASN A 50 -15.165 1.771 2.382 1.00 0.00 O ATOM 754 ND2 ASN A 50 -16.384 3.615 1.987 1.00 0.00 N ATOM 755 OXT ASN A 50 -16.348 3.698 -1.342 1.00 0.00 O ATOM 0 H ASN A 50 -12.273 2.647 -0.426 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.908 1.698 -0.416 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -13.289 3.210 1.232 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.422 4.420 0.664 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.114 3.327 2.638 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -16.471 4.496 1.481 1.00 0.00 H new