USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 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 44 THR OG1 : rot 115:sc= -3.42! USER MOD Set 1.2: A 48 HIS : no HD1:sc= -17.2! C(o=-21!,f=-26!) USER MOD Single : A 2 THR OG1 : rot -30:sc= 0.486 USER MOD Single : A 5 THR OG1 : rot -10:sc= 0.282! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.039 X(o=-0.039,f=-0.51) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -140:sc= -1.73 USER MOD Single : A 22 GLN : amide:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.85 K(o=-0.85,f=-3.5) USER MOD Single : A 31 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0689) USER MOD Single : A 32 SER OG : rot 153:sc= -2.94! USER MOD Single : A 36 SER OG : rot -66:sc= 0.341 USER MOD Single : A 38 SER OG : rot -160:sc= -0.142 USER MOD Single : A 40 GLN : amide:sc= -0.294 K(o=-0.29,f=-2.1!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -0.0996 X(o=-0.1,f=-0.54) USER MOD Single : A 50 ASN : amide:sc= -0.593 K(o=-0.59,f=0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 9.596 7.557 2.494 1.00 0.00 N ATOM 2 CA THR A 2 8.191 7.451 2.019 1.00 0.00 C ATOM 3 C THR A 2 8.021 6.278 1.059 1.00 0.00 C ATOM 4 O THR A 2 7.138 5.440 1.240 1.00 0.00 O ATOM 5 CB THR A 2 7.810 8.760 1.325 1.00 0.00 C ATOM 6 OG1 THR A 2 8.905 9.272 0.586 1.00 0.00 O ATOM 7 CG2 THR A 2 7.361 9.838 2.287 1.00 0.00 C ATOM 0 HA THR A 2 7.537 7.274 2.873 1.00 0.00 H new ATOM 0 HB THR A 2 6.975 8.509 0.671 1.00 0.00 H new ATOM 0 HG1 THR A 2 9.744 9.003 1.015 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.106 10.739 1.730 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.487 9.492 2.838 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.167 10.060 2.987 1.00 0.00 H new ATOM 17 N ASP A 3 8.871 6.226 0.040 1.00 0.00 N ATOM 18 CA ASP A 3 8.814 5.156 -0.949 1.00 0.00 C ATOM 19 C ASP A 3 9.691 3.979 -0.533 1.00 0.00 C ATOM 20 O ASP A 3 10.872 4.149 -0.230 1.00 0.00 O ATOM 21 CB ASP A 3 9.255 5.676 -2.319 1.00 0.00 C ATOM 22 CG ASP A 3 8.413 5.118 -3.450 1.00 0.00 C ATOM 23 OD1 ASP A 3 8.643 3.954 -3.842 1.00 0.00 O ATOM 24 OD2 ASP A 3 7.524 5.843 -3.941 1.00 0.00 O ATOM 0 H ASP A 3 9.608 6.912 -0.123 1.00 0.00 H new ATOM 0 HA ASP A 3 7.782 4.810 -1.013 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.194 6.764 -2.328 1.00 0.00 H new ATOM 0 HB3 ASP A 3 10.300 5.414 -2.485 1.00 0.00 H new ATOM 29 N VAL A 4 9.106 2.787 -0.527 1.00 0.00 N ATOM 30 CA VAL A 4 9.829 1.579 -0.156 1.00 0.00 C ATOM 31 C VAL A 4 9.357 0.417 -1.012 1.00 0.00 C ATOM 32 O VAL A 4 8.436 0.572 -1.815 1.00 0.00 O ATOM 33 CB VAL A 4 9.649 1.220 1.334 1.00 0.00 C ATOM 34 CG1 VAL A 4 10.926 0.605 1.889 1.00 0.00 C ATOM 35 CG2 VAL A 4 9.245 2.441 2.148 1.00 0.00 C ATOM 0 H VAL A 4 8.129 2.632 -0.776 1.00 0.00 H new ATOM 0 HA VAL A 4 10.888 1.772 -0.325 1.00 0.00 H new ATOM 0 HB VAL A 4 8.846 0.486 1.411 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.783 0.357 2.941 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.165 -0.301 1.332 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.745 1.318 1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.125 2.158 3.194 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.018 3.205 2.065 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.302 2.835 1.769 1.00 0.00 H new ATOM 45 N THR A 5 9.981 -0.741 -0.855 1.00 0.00 N ATOM 46 CA THR A 5 9.590 -1.903 -1.637 1.00 0.00 C ATOM 47 C THR A 5 8.478 -2.681 -0.939 1.00 0.00 C ATOM 48 O THR A 5 8.610 -3.093 0.213 1.00 0.00 O ATOM 49 CB THR A 5 10.787 -2.817 -1.913 1.00 0.00 C ATOM 50 OG1 THR A 5 10.916 -3.803 -0.902 1.00 0.00 O ATOM 51 CG2 THR A 5 12.105 -2.078 -2.005 1.00 0.00 C ATOM 0 H THR A 5 10.749 -0.900 -0.203 1.00 0.00 H new ATOM 0 HA THR A 5 9.212 -1.542 -2.593 1.00 0.00 H new ATOM 0 HB THR A 5 10.578 -3.271 -2.882 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.307 -3.595 -0.163 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.908 -2.789 -2.202 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.058 -1.350 -2.815 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.300 -1.562 -1.065 1.00 0.00 H new ATOM 59 N ILE A 6 7.384 -2.872 -1.664 1.00 0.00 N ATOM 60 CA ILE A 6 6.224 -3.597 -1.159 1.00 0.00 C ATOM 61 C ILE A 6 6.604 -4.963 -0.631 1.00 0.00 C ATOM 62 O ILE A 6 7.585 -5.565 -1.085 1.00 0.00 O ATOM 63 CB ILE A 6 5.108 -3.759 -2.215 1.00 0.00 C ATOM 64 CG1 ILE A 6 3.807 -4.140 -1.504 1.00 0.00 C ATOM 65 CG2 ILE A 6 5.476 -4.778 -3.285 1.00 0.00 C ATOM 66 CD1 ILE A 6 3.642 -5.621 -1.253 1.00 0.00 C ATOM 0 H ILE A 6 7.275 -2.529 -2.618 1.00 0.00 H new ATOM 0 HA ILE A 6 5.836 -2.986 -0.344 1.00 0.00 H new ATOM 0 HB ILE A 6 4.975 -2.810 -2.735 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.762 -3.615 -0.550 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.965 -3.789 -2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.662 -4.859 -4.006 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.383 -4.457 -3.797 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.646 -5.749 -2.820 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.694 -5.801 -0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.652 -6.154 -2.203 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.461 -5.978 -0.628 1.00 0.00 H new ATOM 78 N LYS A 7 5.809 -5.428 0.334 1.00 0.00 N ATOM 79 CA LYS A 7 6.018 -6.720 0.994 1.00 0.00 C ATOM 80 C LYS A 7 6.760 -6.480 2.297 1.00 0.00 C ATOM 81 O LYS A 7 6.206 -6.675 3.378 1.00 0.00 O ATOM 82 CB LYS A 7 6.782 -7.713 0.112 1.00 0.00 C ATOM 83 CG LYS A 7 6.460 -9.169 0.411 1.00 0.00 C ATOM 84 CD LYS A 7 7.213 -9.672 1.632 1.00 0.00 C ATOM 85 CE LYS A 7 6.351 -10.598 2.473 1.00 0.00 C ATOM 86 NZ LYS A 7 6.097 -11.896 1.789 1.00 0.00 N ATOM 0 H LYS A 7 4.998 -4.917 0.682 1.00 0.00 H new ATOM 0 HA LYS A 7 5.045 -7.171 1.187 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.554 -7.507 -0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.852 -7.553 0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.388 -9.279 0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.715 -9.783 -0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.113 -10.199 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.536 -8.825 2.237 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.842 -10.782 3.429 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.401 -10.111 2.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.505 -12.498 2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.606 -11.724 0.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.002 -12.374 1.604 1.00 0.00 H new ATOM 100 N THR A 8 7.994 -5.988 2.198 1.00 0.00 N ATOM 101 CA THR A 8 8.755 -5.653 3.393 1.00 0.00 C ATOM 102 C THR A 8 7.969 -4.574 4.120 1.00 0.00 C ATOM 103 O THR A 8 7.705 -4.661 5.319 1.00 0.00 O ATOM 104 CB THR A 8 10.154 -5.151 3.031 1.00 0.00 C ATOM 105 OG1 THR A 8 10.755 -5.995 2.064 1.00 0.00 O ATOM 106 CG2 THR A 8 11.089 -5.075 4.218 1.00 0.00 C ATOM 0 H THR A 8 8.479 -5.816 1.317 1.00 0.00 H new ATOM 0 HA THR A 8 8.891 -6.532 4.023 1.00 0.00 H new ATOM 0 HB THR A 8 10.007 -4.144 2.640 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.648 -5.657 1.844 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.063 -4.712 3.891 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.678 -4.392 4.962 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.200 -6.066 4.658 1.00 0.00 H new ATOM 114 N LEU A 9 7.536 -3.593 3.333 1.00 0.00 N ATOM 115 CA LEU A 9 6.698 -2.512 3.820 1.00 0.00 C ATOM 116 C LEU A 9 5.317 -3.077 4.120 1.00 0.00 C ATOM 117 O LEU A 9 4.739 -2.823 5.178 1.00 0.00 O ATOM 118 CB LEU A 9 6.606 -1.374 2.800 1.00 0.00 C ATOM 119 CG LEU A 9 6.726 0.035 3.393 1.00 0.00 C ATOM 120 CD1 LEU A 9 6.427 1.088 2.339 1.00 0.00 C ATOM 121 CD2 LEU A 9 5.795 0.199 4.586 1.00 0.00 C ATOM 0 H LEU A 9 7.759 -3.529 2.340 1.00 0.00 H new ATOM 0 HA LEU A 9 7.137 -2.093 4.725 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.392 -1.508 2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.654 -1.452 2.275 1.00 0.00 H new ATOM 0 HG LEU A 9 7.752 0.172 3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.518 2.081 2.780 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.135 0.991 1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.413 0.949 1.963 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.897 1.206 4.991 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.765 0.038 4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.056 -0.529 5.354 1.00 0.00 H new ATOM 133 N ALA A 10 4.799 -3.863 3.167 1.00 0.00 N ATOM 134 CA ALA A 10 3.487 -4.486 3.306 1.00 0.00 C ATOM 135 C ALA A 10 3.368 -5.118 4.682 1.00 0.00 C ATOM 136 O ALA A 10 2.411 -4.874 5.418 1.00 0.00 O ATOM 137 CB ALA A 10 3.296 -5.546 2.244 1.00 0.00 C ATOM 0 H ALA A 10 5.274 -4.080 2.291 1.00 0.00 H new ATOM 0 HA ALA A 10 2.718 -3.723 3.186 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.313 -6.003 2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.371 -5.090 1.257 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.066 -6.310 2.350 1.00 0.00 H new ATOM 143 N ALA A 11 4.381 -5.900 5.035 1.00 0.00 N ATOM 144 CA ALA A 11 4.441 -6.538 6.337 1.00 0.00 C ATOM 145 C ALA A 11 4.415 -5.469 7.418 1.00 0.00 C ATOM 146 O ALA A 11 3.641 -5.555 8.372 1.00 0.00 O ATOM 147 CB ALA A 11 5.692 -7.395 6.456 1.00 0.00 C ATOM 0 H ALA A 11 5.176 -6.106 4.430 1.00 0.00 H new ATOM 0 HA ALA A 11 3.578 -7.192 6.459 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.719 -7.865 7.439 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.680 -8.166 5.686 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.575 -6.769 6.329 1.00 0.00 H new ATOM 153 N GLU A 12 5.272 -4.454 7.247 1.00 0.00 N ATOM 154 CA GLU A 12 5.364 -3.339 8.189 1.00 0.00 C ATOM 155 C GLU A 12 4.000 -3.023 8.789 1.00 0.00 C ATOM 156 O GLU A 12 3.753 -3.320 9.957 1.00 0.00 O ATOM 157 CB GLU A 12 5.934 -2.099 7.496 1.00 0.00 C ATOM 158 CG GLU A 12 6.927 -1.328 8.351 1.00 0.00 C ATOM 159 CD GLU A 12 6.275 -0.207 9.136 1.00 0.00 C ATOM 160 OE1 GLU A 12 5.039 -0.245 9.309 1.00 0.00 O ATOM 161 OE2 GLU A 12 7.001 0.709 9.577 1.00 0.00 O ATOM 0 H GLU A 12 5.915 -4.385 6.458 1.00 0.00 H new ATOM 0 HA GLU A 12 6.036 -3.632 8.995 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.423 -2.403 6.570 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.113 -1.437 7.221 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.415 -2.015 9.043 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.706 -0.913 7.711 1.00 0.00 H new ATOM 168 N ARG A 13 3.098 -2.448 7.989 1.00 0.00 N ATOM 169 CA ARG A 13 1.769 -2.153 8.489 1.00 0.00 C ATOM 170 C ARG A 13 1.002 -3.444 8.691 1.00 0.00 C ATOM 171 O ARG A 13 0.393 -3.677 9.735 1.00 0.00 O ATOM 172 CB ARG A 13 1.022 -1.222 7.543 1.00 0.00 C ATOM 173 CG ARG A 13 1.493 0.223 7.628 1.00 0.00 C ATOM 174 CD ARG A 13 0.910 0.928 8.841 1.00 0.00 C ATOM 175 NE ARG A 13 1.756 0.773 10.023 1.00 0.00 N ATOM 176 CZ ARG A 13 2.866 1.475 10.236 1.00 0.00 C ATOM 177 NH1 ARG A 13 3.267 2.381 9.353 1.00 0.00 N ATOM 178 NH2 ARG A 13 3.577 1.271 11.337 1.00 0.00 N ATOM 0 H ARG A 13 3.265 -2.186 7.017 1.00 0.00 H new ATOM 0 HA ARG A 13 1.861 -1.642 9.447 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.146 -1.578 6.520 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.044 -1.264 7.768 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.581 0.250 7.679 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.203 0.755 6.722 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.787 1.988 8.620 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.082 0.529 9.050 1.00 0.00 H new ATOM 0 HE ARG A 13 1.479 0.087 10.725 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.723 2.542 8.505 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.119 2.916 9.522 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.273 0.577 12.019 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.428 1.809 11.501 1.00 0.00 H new ATOM 192 N GLN A 14 1.051 -4.268 7.664 1.00 0.00 N ATOM 193 CA GLN A 14 0.381 -5.570 7.649 1.00 0.00 C ATOM 194 C GLN A 14 -1.076 -5.423 7.236 1.00 0.00 C ATOM 195 O GLN A 14 -1.564 -6.143 6.365 1.00 0.00 O ATOM 196 CB GLN A 14 0.473 -6.253 9.018 1.00 0.00 C ATOM 197 CG GLN A 14 0.688 -7.757 8.933 1.00 0.00 C ATOM 198 CD GLN A 14 1.845 -8.231 9.790 1.00 0.00 C ATOM 199 OE1 GLN A 14 2.107 -7.681 10.860 1.00 0.00 O ATOM 200 NE2 GLN A 14 2.547 -9.256 9.323 1.00 0.00 N ATOM 0 H GLN A 14 1.559 -4.059 6.805 1.00 0.00 H new ATOM 0 HA GLN A 14 0.891 -6.196 6.917 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.292 -5.808 9.583 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.442 -6.056 9.576 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.223 -8.268 9.244 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.871 -8.036 7.895 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.295 -9.682 8.431 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.338 -9.617 9.856 1.00 0.00 H new ATOM 209 N THR A 15 -1.764 -4.478 7.863 1.00 0.00 N ATOM 210 CA THR A 15 -3.165 -4.225 7.559 1.00 0.00 C ATOM 211 C THR A 15 -3.345 -2.842 6.942 1.00 0.00 C ATOM 212 O THR A 15 -4.461 -2.325 6.879 1.00 0.00 O ATOM 213 CB THR A 15 -4.012 -4.345 8.827 1.00 0.00 C ATOM 214 OG1 THR A 15 -3.330 -3.790 9.939 1.00 0.00 O ATOM 215 CG2 THR A 15 -4.372 -5.773 9.175 1.00 0.00 C ATOM 0 H THR A 15 -1.374 -3.874 8.586 1.00 0.00 H new ATOM 0 HA THR A 15 -3.496 -4.971 6.837 1.00 0.00 H new ATOM 0 HB THR A 15 -4.931 -3.799 8.613 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.888 -3.874 10.740 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.973 -5.785 10.084 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.942 -6.214 8.357 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.461 -6.349 9.334 1.00 0.00 H new ATOM 223 N SER A 16 -2.247 -2.242 6.484 1.00 0.00 N ATOM 224 CA SER A 16 -2.309 -0.920 5.875 1.00 0.00 C ATOM 225 C SER A 16 -1.546 -0.874 4.548 1.00 0.00 C ATOM 226 O SER A 16 -2.141 -1.086 3.492 1.00 0.00 O ATOM 227 CB SER A 16 -1.792 0.147 6.843 1.00 0.00 C ATOM 228 OG SER A 16 -1.983 -0.251 8.189 1.00 0.00 O ATOM 0 H SER A 16 -1.312 -2.649 6.524 1.00 0.00 H new ATOM 0 HA SER A 16 -3.355 -0.705 5.656 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.732 0.326 6.660 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.310 1.089 6.662 1.00 0.00 H new ATOM 0 HG SER A 16 -2.267 0.521 8.721 1.00 0.00 H new ATOM 234 N VAL A 17 -0.245 -0.559 4.581 1.00 0.00 N ATOM 235 CA VAL A 17 0.520 -0.454 3.361 1.00 0.00 C ATOM 236 C VAL A 17 0.388 -1.671 2.437 1.00 0.00 C ATOM 237 O VAL A 17 0.113 -1.479 1.269 1.00 0.00 O ATOM 238 CB VAL A 17 1.993 -0.088 3.622 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.610 -1.002 4.664 1.00 0.00 C ATOM 240 CG2 VAL A 17 2.800 -0.115 2.331 1.00 0.00 C ATOM 0 H VAL A 17 0.283 -0.377 5.435 1.00 0.00 H new ATOM 0 HA VAL A 17 0.070 0.376 2.817 1.00 0.00 H new ATOM 0 HB VAL A 17 2.016 0.929 4.014 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.650 -0.719 4.826 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.059 -0.911 5.600 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.565 -2.034 4.315 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.836 0.147 2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.760 -1.114 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.382 0.603 1.625 1.00 0.00 H new ATOM 250 N GLU A 18 0.554 -2.910 2.895 1.00 0.00 N ATOM 251 CA GLU A 18 0.401 -4.046 1.967 1.00 0.00 C ATOM 252 C GLU A 18 -0.891 -3.888 1.161 1.00 0.00 C ATOM 253 O GLU A 18 -0.892 -3.863 -0.080 1.00 0.00 O ATOM 254 CB GLU A 18 0.361 -5.367 2.739 1.00 0.00 C ATOM 255 CG GLU A 18 0.403 -6.597 1.846 1.00 0.00 C ATOM 256 CD GLU A 18 0.473 -7.889 2.637 1.00 0.00 C ATOM 257 OE1 GLU A 18 1.527 -8.152 3.253 1.00 0.00 O ATOM 258 OE2 GLU A 18 -0.527 -8.638 2.639 1.00 0.00 O ATOM 0 H GLU A 18 0.784 -3.155 3.858 1.00 0.00 H new ATOM 0 HA GLU A 18 1.255 -4.058 1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.204 -5.400 3.429 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.546 -5.398 3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.483 -6.611 1.211 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.267 -6.532 1.185 1.00 0.00 H new ATOM 265 N ARG A 19 -1.981 -3.734 1.886 1.00 0.00 N ATOM 266 CA ARG A 19 -3.284 -3.521 1.288 1.00 0.00 C ATOM 267 C ARG A 19 -3.247 -2.316 0.369 1.00 0.00 C ATOM 268 O ARG A 19 -3.777 -2.329 -0.744 1.00 0.00 O ATOM 269 CB ARG A 19 -4.350 -3.332 2.371 1.00 0.00 C ATOM 270 CG ARG A 19 -5.153 -4.590 2.660 1.00 0.00 C ATOM 271 CD ARG A 19 -4.633 -5.314 3.893 1.00 0.00 C ATOM 272 NE ARG A 19 -5.716 -5.719 4.786 1.00 0.00 N ATOM 273 CZ ARG A 19 -6.648 -6.613 4.466 1.00 0.00 C ATOM 274 NH1 ARG A 19 -6.636 -7.196 3.274 1.00 0.00 N ATOM 275 NH2 ARG A 19 -7.595 -6.924 5.340 1.00 0.00 N ATOM 0 H ARG A 19 -1.989 -3.753 2.906 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.544 -4.402 0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.867 -3.000 3.290 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.031 -2.539 2.064 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.201 -4.328 2.806 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.108 -5.257 1.799 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.068 -6.194 3.586 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.943 -4.664 4.431 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.760 -5.291 5.711 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.910 -6.959 2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.353 -7.881 3.034 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.609 -6.478 6.257 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.310 -7.609 5.095 1.00 0.00 H new ATOM 289 N LEU A 20 -2.636 -1.270 0.883 1.00 0.00 N ATOM 290 CA LEU A 20 -2.523 0.000 0.174 1.00 0.00 C ATOM 291 C LEU A 20 -1.926 -0.178 -1.215 1.00 0.00 C ATOM 292 O LEU A 20 -2.452 0.346 -2.194 1.00 0.00 O ATOM 293 CB LEU A 20 -1.754 1.041 1.021 1.00 0.00 C ATOM 294 CG LEU A 20 -0.234 1.190 0.804 1.00 0.00 C ATOM 295 CD1 LEU A 20 0.089 1.663 -0.609 1.00 0.00 C ATOM 296 CD2 LEU A 20 0.325 2.173 1.821 1.00 0.00 C ATOM 0 H LEU A 20 -2.201 -1.270 1.805 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.530 0.390 0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.211 2.015 0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.917 0.799 2.071 1.00 0.00 H new ATOM 0 HG LEU A 20 0.228 0.212 0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.169 1.756 -0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.291 0.940 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.379 2.632 -0.784 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.399 2.281 1.671 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.158 3.142 1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.135 1.802 2.828 1.00 0.00 H new ATOM 308 N VAL A 21 -0.829 -0.903 -1.291 1.00 0.00 N ATOM 309 CA VAL A 21 -0.142 -1.142 -2.547 1.00 0.00 C ATOM 310 C VAL A 21 -1.076 -1.737 -3.587 1.00 0.00 C ATOM 311 O VAL A 21 -1.117 -1.265 -4.721 1.00 0.00 O ATOM 312 CB VAL A 21 1.094 -2.055 -2.381 1.00 0.00 C ATOM 313 CG1 VAL A 21 2.250 -1.520 -3.204 1.00 0.00 C ATOM 314 CG2 VAL A 21 1.504 -2.171 -0.922 1.00 0.00 C ATOM 0 H VAL A 21 -0.387 -1.344 -0.484 1.00 0.00 H new ATOM 0 HA VAL A 21 0.202 -0.167 -2.891 1.00 0.00 H new ATOM 0 HB VAL A 21 0.827 -3.050 -2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.116 -2.170 -3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.965 -1.491 -4.256 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.501 -0.514 -2.868 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.376 -2.820 -0.840 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.749 -1.183 -0.533 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.681 -2.594 -0.345 1.00 0.00 H new ATOM 324 N GLN A 22 -1.816 -2.775 -3.221 1.00 0.00 N ATOM 325 CA GLN A 22 -2.732 -3.410 -4.178 1.00 0.00 C ATOM 326 C GLN A 22 -3.733 -2.427 -4.771 1.00 0.00 C ATOM 327 O GLN A 22 -3.679 -2.102 -5.969 1.00 0.00 O ATOM 328 CB GLN A 22 -3.474 -4.577 -3.522 1.00 0.00 C ATOM 329 CG GLN A 22 -2.580 -5.759 -3.188 1.00 0.00 C ATOM 330 CD GLN A 22 -3.368 -6.992 -2.788 1.00 0.00 C ATOM 331 OE1 GLN A 22 -3.268 -7.467 -1.656 1.00 0.00 O ATOM 332 NE2 GLN A 22 -4.157 -7.517 -3.718 1.00 0.00 N ATOM 0 H GLN A 22 -1.807 -3.193 -2.291 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.117 -3.784 -4.997 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.952 -4.224 -2.608 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.269 -4.911 -4.189 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.958 -5.994 -4.051 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.907 -5.483 -2.376 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.209 -7.090 -4.643 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.711 -8.347 -3.507 1.00 0.00 H new ATOM 341 N GLN A 23 -4.651 -1.956 -3.944 1.00 0.00 N ATOM 342 CA GLN A 23 -5.659 -1.024 -4.411 1.00 0.00 C ATOM 343 C GLN A 23 -5.007 0.106 -5.196 1.00 0.00 C ATOM 344 O GLN A 23 -5.428 0.435 -6.305 1.00 0.00 O ATOM 345 CB GLN A 23 -6.445 -0.462 -3.226 1.00 0.00 C ATOM 346 CG GLN A 23 -7.424 -1.455 -2.621 1.00 0.00 C ATOM 347 CD GLN A 23 -8.750 -1.486 -3.356 1.00 0.00 C ATOM 348 OE1 GLN A 23 -9.560 -0.566 -3.239 1.00 0.00 O ATOM 349 NE2 GLN A 23 -8.979 -2.549 -4.118 1.00 0.00 N ATOM 0 H GLN A 23 -4.718 -2.201 -2.956 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.349 -1.553 -5.069 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.744 -0.140 -2.456 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.992 0.423 -3.550 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.981 -2.451 -2.635 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.598 -1.198 -1.576 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.279 -3.288 -4.186 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.854 -2.626 -4.636 1.00 0.00 H new ATOM 358 N PHE A 24 -3.974 0.692 -4.608 1.00 0.00 N ATOM 359 CA PHE A 24 -3.251 1.789 -5.230 1.00 0.00 C ATOM 360 C PHE A 24 -2.779 1.479 -6.630 1.00 0.00 C ATOM 361 O PHE A 24 -2.937 2.308 -7.523 1.00 0.00 O ATOM 362 CB PHE A 24 -2.171 2.364 -4.338 1.00 0.00 C ATOM 363 CG PHE A 24 -2.766 3.493 -3.570 1.00 0.00 C ATOM 364 CD1 PHE A 24 -3.200 4.625 -4.238 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.987 3.393 -2.218 1.00 0.00 C ATOM 366 CE1 PHE A 24 -3.844 5.638 -3.569 1.00 0.00 C ATOM 367 CE2 PHE A 24 -3.617 4.411 -1.543 1.00 0.00 C ATOM 368 CZ PHE A 24 -4.050 5.529 -2.216 1.00 0.00 C ATOM 0 H PHE A 24 -3.616 0.422 -3.692 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.980 2.590 -5.354 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.789 1.601 -3.660 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.328 2.711 -4.935 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.030 4.713 -5.301 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.665 2.512 -1.684 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.185 6.513 -4.103 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.773 4.332 -0.477 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.552 6.321 -1.680 1.00 0.00 H new ATOM 378 N ALA A 25 -2.223 0.296 -6.849 1.00 0.00 N ATOM 379 CA ALA A 25 -1.788 -0.069 -8.182 1.00 0.00 C ATOM 380 C ALA A 25 -2.916 0.336 -9.104 1.00 0.00 C ATOM 381 O ALA A 25 -2.715 1.033 -10.100 1.00 0.00 O ATOM 382 CB ALA A 25 -1.510 -1.560 -8.279 1.00 0.00 C ATOM 0 H ALA A 25 -2.066 -0.413 -6.133 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.856 0.429 -8.448 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.185 -1.805 -9.290 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.727 -1.831 -7.571 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.418 -2.115 -8.045 1.00 0.00 H new ATOM 388 N ASP A 26 -4.126 -0.034 -8.699 1.00 0.00 N ATOM 389 CA ASP A 26 -5.318 0.371 -9.425 1.00 0.00 C ATOM 390 C ASP A 26 -5.423 1.906 -9.393 1.00 0.00 C ATOM 391 O ASP A 26 -5.618 2.548 -10.425 1.00 0.00 O ATOM 392 CB ASP A 26 -6.567 -0.260 -8.806 1.00 0.00 C ATOM 393 CG ASP A 26 -7.693 -0.418 -9.809 1.00 0.00 C ATOM 394 OD1 ASP A 26 -7.421 -0.868 -10.941 1.00 0.00 O ATOM 395 OD2 ASP A 26 -8.848 -0.091 -9.462 1.00 0.00 O ATOM 0 H ASP A 26 -4.304 -0.610 -7.876 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.246 0.029 -10.457 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.311 -1.236 -8.394 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.908 0.357 -7.975 1.00 0.00 H new ATOM 400 N ALA A 27 -5.277 2.482 -8.187 1.00 0.00 N ATOM 401 CA ALA A 27 -5.337 3.940 -7.994 1.00 0.00 C ATOM 402 C ALA A 27 -4.348 4.671 -8.910 1.00 0.00 C ATOM 403 O ALA A 27 -4.730 5.251 -9.927 1.00 0.00 O ATOM 404 CB ALA A 27 -5.050 4.314 -6.554 1.00 0.00 C ATOM 0 H ALA A 27 -5.116 1.956 -7.328 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.350 4.249 -8.251 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.101 5.397 -6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.788 3.846 -5.903 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.053 3.968 -6.280 1.00 0.00 H new ATOM 410 N GLY A 28 -3.069 4.637 -8.517 1.00 0.00 N ATOM 411 CA GLY A 28 -2.008 5.292 -9.275 1.00 0.00 C ATOM 412 C GLY A 28 -0.691 5.281 -8.508 1.00 0.00 C ATOM 413 O GLY A 28 -0.004 6.298 -8.408 1.00 0.00 O ATOM 0 H GLY A 28 -2.748 4.160 -7.675 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.878 4.788 -10.232 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.296 6.321 -9.493 1.00 0.00 H new ATOM 417 N ILE A 29 -0.373 4.120 -7.949 1.00 0.00 N ATOM 418 CA ILE A 29 0.833 3.907 -7.145 1.00 0.00 C ATOM 419 C ILE A 29 1.402 2.521 -7.430 1.00 0.00 C ATOM 420 O ILE A 29 0.913 1.819 -8.316 1.00 0.00 O ATOM 421 CB ILE A 29 0.582 4.072 -5.630 1.00 0.00 C ATOM 422 CG1 ILE A 29 -0.537 5.084 -5.378 1.00 0.00 C ATOM 423 CG2 ILE A 29 1.857 4.511 -4.921 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.151 6.512 -5.699 1.00 0.00 C ATOM 0 H ILE A 29 -0.952 3.285 -8.040 1.00 0.00 H new ATOM 0 HA ILE A 29 1.550 4.676 -7.432 1.00 0.00 H new ATOM 0 HB ILE A 29 0.275 3.106 -5.228 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.405 4.809 -5.977 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.839 5.025 -4.332 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.661 4.622 -3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.633 3.761 -5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.191 5.465 -5.330 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.995 7.171 -5.495 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.697 6.807 -5.082 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.123 6.587 -6.751 1.00 0.00 H new ATOM 436 N ARG A 30 2.482 2.154 -6.749 1.00 0.00 N ATOM 437 CA ARG A 30 3.115 0.864 -6.987 1.00 0.00 C ATOM 438 C ARG A 30 2.270 -0.247 -6.374 1.00 0.00 C ATOM 439 O ARG A 30 1.582 -0.029 -5.372 1.00 0.00 O ATOM 440 CB ARG A 30 4.528 0.860 -6.408 1.00 0.00 C ATOM 441 CG ARG A 30 5.323 2.107 -6.766 1.00 0.00 C ATOM 442 CD ARG A 30 5.636 2.946 -5.536 1.00 0.00 C ATOM 443 NE ARG A 30 6.400 4.144 -5.871 1.00 0.00 N ATOM 444 CZ ARG A 30 5.903 5.178 -6.549 1.00 0.00 C ATOM 445 NH1 ARG A 30 4.641 5.164 -6.963 1.00 0.00 N ATOM 446 NH2 ARG A 30 6.668 6.228 -6.813 1.00 0.00 N ATOM 0 H ARG A 30 2.933 2.726 -6.035 1.00 0.00 H new ATOM 0 HA ARG A 30 3.187 0.689 -8.060 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.469 0.773 -5.323 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.060 -0.019 -6.770 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.253 1.818 -7.256 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.759 2.706 -7.481 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.705 3.234 -5.047 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.198 2.345 -4.821 1.00 0.00 H new ATOM 0 HE ARG A 30 7.373 4.193 -5.568 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.047 4.359 -6.762 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.266 5.958 -7.482 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.638 6.245 -6.497 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.287 7.019 -7.332 1.00 0.00 H new ATOM 460 N LYS A 31 2.297 -1.413 -7.024 1.00 0.00 N ATOM 461 CA LYS A 31 1.490 -2.572 -6.617 1.00 0.00 C ATOM 462 C LYS A 31 2.162 -3.463 -5.580 1.00 0.00 C ATOM 463 O LYS A 31 3.356 -3.343 -5.300 1.00 0.00 O ATOM 464 CB LYS A 31 1.133 -3.422 -7.843 1.00 0.00 C ATOM 465 CG LYS A 31 1.110 -2.649 -9.154 1.00 0.00 C ATOM 466 CD LYS A 31 2.397 -2.844 -9.943 1.00 0.00 C ATOM 467 CE LYS A 31 2.171 -3.700 -11.179 1.00 0.00 C ATOM 468 NZ LYS A 31 1.628 -5.044 -10.835 1.00 0.00 N ATOM 0 H LYS A 31 2.877 -1.583 -7.846 1.00 0.00 H new ATOM 0 HA LYS A 31 0.596 -2.158 -6.150 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.852 -4.237 -7.928 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.154 -3.875 -7.684 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.261 -2.976 -9.755 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.966 -1.588 -8.949 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.793 -1.873 -10.240 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.147 -3.314 -9.307 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.480 -3.191 -11.851 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.112 -3.816 -11.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.694 -5.668 -11.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.178 -5.450 -10.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.632 -4.953 -10.549 1.00 0.00 H new ATOM 482 N SER A 32 1.349 -4.355 -5.008 1.00 0.00 N ATOM 483 CA SER A 32 1.788 -5.285 -3.976 1.00 0.00 C ATOM 484 C SER A 32 2.238 -6.622 -4.556 1.00 0.00 C ATOM 485 O SER A 32 2.153 -6.852 -5.763 1.00 0.00 O ATOM 486 CB SER A 32 0.662 -5.511 -2.964 1.00 0.00 C ATOM 487 OG SER A 32 0.982 -4.949 -1.703 1.00 0.00 O ATOM 0 H SER A 32 0.363 -4.449 -5.252 1.00 0.00 H new ATOM 0 HA SER A 32 2.649 -4.837 -3.480 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.261 -5.068 -3.338 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.480 -6.580 -2.852 1.00 0.00 H new ATOM 0 HG SER A 32 0.156 -4.713 -1.231 1.00 0.00 H new ATOM 493 N ALA A 33 2.732 -7.488 -3.666 1.00 0.00 N ATOM 494 CA ALA A 33 3.234 -8.811 -4.019 1.00 0.00 C ATOM 495 C ALA A 33 4.746 -8.761 -4.182 1.00 0.00 C ATOM 496 O ALA A 33 5.296 -9.327 -5.128 1.00 0.00 O ATOM 497 CB ALA A 33 2.573 -9.348 -5.283 1.00 0.00 C ATOM 0 H ALA A 33 2.793 -7.283 -2.669 1.00 0.00 H new ATOM 0 HA ALA A 33 2.982 -9.496 -3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.974 -10.335 -5.512 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.497 -9.421 -5.128 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.775 -8.673 -6.114 1.00 0.00 H new ATOM 503 N ASP A 34 5.422 -8.066 -3.261 1.00 0.00 N ATOM 504 CA ASP A 34 6.875 -7.946 -3.336 1.00 0.00 C ATOM 505 C ASP A 34 7.283 -7.246 -4.626 1.00 0.00 C ATOM 506 O ASP A 34 7.232 -7.836 -5.705 1.00 0.00 O ATOM 507 CB ASP A 34 7.531 -9.326 -3.256 1.00 0.00 C ATOM 508 CG ASP A 34 8.978 -9.255 -2.811 1.00 0.00 C ATOM 509 OD1 ASP A 34 9.225 -9.281 -1.587 1.00 0.00 O ATOM 510 OD2 ASP A 34 9.866 -9.173 -3.686 1.00 0.00 O ATOM 0 H ASP A 34 4.992 -7.587 -2.470 1.00 0.00 H new ATOM 0 HA ASP A 34 7.215 -7.349 -2.490 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.971 -9.951 -2.561 1.00 0.00 H new ATOM 0 HB3 ASP A 34 7.478 -9.807 -4.232 1.00 0.00 H new ATOM 515 N ASP A 35 7.681 -5.982 -4.501 1.00 0.00 N ATOM 516 CA ASP A 35 8.096 -5.167 -5.652 1.00 0.00 C ATOM 517 C ASP A 35 8.173 -3.696 -5.237 1.00 0.00 C ATOM 518 O ASP A 35 9.032 -3.326 -4.432 1.00 0.00 O ATOM 519 CB ASP A 35 7.136 -5.349 -6.839 1.00 0.00 C ATOM 520 CG ASP A 35 7.535 -4.511 -8.040 1.00 0.00 C ATOM 521 OD1 ASP A 35 8.597 -4.791 -8.632 1.00 0.00 O ATOM 522 OD2 ASP A 35 6.783 -3.576 -8.386 1.00 0.00 O ATOM 0 H ASP A 35 7.727 -5.492 -3.608 1.00 0.00 H new ATOM 0 HA ASP A 35 9.082 -5.499 -5.977 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.112 -6.401 -7.125 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.126 -5.079 -6.531 1.00 0.00 H new ATOM 527 N SER A 36 7.253 -2.846 -5.703 1.00 0.00 N ATOM 528 CA SER A 36 7.268 -1.438 -5.290 1.00 0.00 C ATOM 529 C SER A 36 5.982 -1.041 -4.548 1.00 0.00 C ATOM 530 O SER A 36 4.878 -1.407 -4.953 1.00 0.00 O ATOM 531 CB SER A 36 7.477 -0.535 -6.506 1.00 0.00 C ATOM 532 OG SER A 36 6.827 -1.055 -7.655 1.00 0.00 O ATOM 0 H SER A 36 6.506 -3.098 -6.350 1.00 0.00 H new ATOM 0 HA SER A 36 8.098 -1.309 -4.596 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.095 0.463 -6.290 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.544 -0.431 -6.705 1.00 0.00 H new ATOM 0 HG SER A 36 7.252 -1.898 -7.918 1.00 0.00 H new ATOM 538 N VAL A 37 6.147 -0.285 -3.456 1.00 0.00 N ATOM 539 CA VAL A 37 5.023 0.174 -2.629 1.00 0.00 C ATOM 540 C VAL A 37 5.192 1.620 -2.162 1.00 0.00 C ATOM 541 O VAL A 37 6.285 2.184 -2.211 1.00 0.00 O ATOM 542 CB VAL A 37 4.886 -0.689 -1.354 1.00 0.00 C ATOM 543 CG1 VAL A 37 6.142 -0.575 -0.506 1.00 0.00 C ATOM 544 CG2 VAL A 37 3.670 -0.291 -0.532 1.00 0.00 C ATOM 0 H VAL A 37 7.059 0.025 -3.121 1.00 0.00 H new ATOM 0 HA VAL A 37 4.141 0.090 -3.265 1.00 0.00 H new ATOM 0 HB VAL A 37 4.753 -1.724 -1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 37 6.033 -1.187 0.389 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.001 -0.921 -1.080 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.293 0.465 -0.218 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.609 -0.921 0.356 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.760 0.753 -0.231 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.768 -0.419 -1.131 1.00 0.00 H new ATOM 554 N SER A 38 4.099 2.182 -1.649 1.00 0.00 N ATOM 555 CA SER A 38 4.107 3.521 -1.092 1.00 0.00 C ATOM 556 C SER A 38 3.603 3.452 0.357 1.00 0.00 C ATOM 557 O SER A 38 2.510 2.956 0.608 1.00 0.00 O ATOM 558 CB SER A 38 3.215 4.451 -1.917 1.00 0.00 C ATOM 559 OG SER A 38 3.967 5.137 -2.903 1.00 0.00 O ATOM 0 H SER A 38 3.191 1.720 -1.611 1.00 0.00 H new ATOM 0 HA SER A 38 5.121 3.920 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.425 3.872 -2.395 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.729 5.172 -1.259 1.00 0.00 H new ATOM 0 HG SER A 38 3.474 5.932 -3.196 1.00 0.00 H new ATOM 565 N ALA A 39 4.404 3.929 1.307 1.00 0.00 N ATOM 566 CA ALA A 39 4.033 3.902 2.717 1.00 0.00 C ATOM 567 C ALA A 39 3.097 5.051 3.062 1.00 0.00 C ATOM 568 O ALA A 39 3.187 6.135 2.485 1.00 0.00 O ATOM 569 CB ALA A 39 5.278 3.953 3.592 1.00 0.00 C ATOM 0 H ALA A 39 5.319 4.341 1.123 1.00 0.00 H new ATOM 0 HA ALA A 39 3.504 2.968 2.908 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.986 3.932 4.642 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.911 3.093 3.374 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.829 4.871 3.387 1.00 0.00 H new ATOM 575 N GLN A 40 2.187 4.798 3.999 1.00 0.00 N ATOM 576 CA GLN A 40 1.214 5.801 4.417 1.00 0.00 C ATOM 577 C GLN A 40 0.177 6.029 3.334 1.00 0.00 C ATOM 578 O GLN A 40 -0.730 6.845 3.493 1.00 0.00 O ATOM 579 CB GLN A 40 1.903 7.117 4.789 1.00 0.00 C ATOM 580 CG GLN A 40 1.782 7.469 6.264 1.00 0.00 C ATOM 581 CD GLN A 40 1.072 8.788 6.494 1.00 0.00 C ATOM 582 OE1 GLN A 40 0.976 9.621 5.592 1.00 0.00 O ATOM 583 NE2 GLN A 40 0.569 8.985 7.707 1.00 0.00 N ATOM 0 H GLN A 40 2.104 3.904 4.484 1.00 0.00 H new ATOM 0 HA GLN A 40 0.706 5.424 5.305 1.00 0.00 H new ATOM 0 HB2 GLN A 40 2.958 7.053 4.524 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.474 7.924 4.195 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.241 6.675 6.780 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.778 7.515 6.705 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.672 8.267 8.424 1.00 0.00 H new ATOM 0 HE22 GLN A 40 0.080 9.854 7.921 1.00 0.00 H new ATOM 592 N GLU A 41 0.280 5.269 2.253 1.00 0.00 N ATOM 593 CA GLU A 41 -0.689 5.366 1.190 1.00 0.00 C ATOM 594 C GLU A 41 -1.950 4.617 1.606 1.00 0.00 C ATOM 595 O GLU A 41 -2.953 4.663 0.914 1.00 0.00 O ATOM 596 CB GLU A 41 -0.128 4.820 -0.127 1.00 0.00 C ATOM 597 CG GLU A 41 0.045 5.881 -1.201 1.00 0.00 C ATOM 598 CD GLU A 41 -1.270 6.505 -1.627 1.00 0.00 C ATOM 599 OE1 GLU A 41 -2.117 6.766 -0.746 1.00 0.00 O ATOM 600 OE2 GLU A 41 -1.452 6.735 -2.840 1.00 0.00 O ATOM 0 H GLU A 41 1.021 4.586 2.097 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.931 6.415 1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.836 4.350 0.066 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.793 4.042 -0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.709 6.662 -0.831 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.529 5.436 -2.070 1.00 0.00 H new ATOM 607 N LYS A 42 -1.889 3.938 2.768 1.00 0.00 N ATOM 608 CA LYS A 42 -3.030 3.184 3.308 1.00 0.00 C ATOM 609 C LYS A 42 -4.378 3.826 2.962 1.00 0.00 C ATOM 610 O LYS A 42 -5.394 3.136 2.887 1.00 0.00 O ATOM 611 CB LYS A 42 -2.897 3.050 4.825 1.00 0.00 C ATOM 612 CG LYS A 42 -2.559 4.357 5.524 1.00 0.00 C ATOM 613 CD LYS A 42 -3.295 4.490 6.848 1.00 0.00 C ATOM 614 CE LYS A 42 -2.453 5.216 7.886 1.00 0.00 C ATOM 615 NZ LYS A 42 -3.198 6.341 8.516 1.00 0.00 N ATOM 0 H LYS A 42 -1.054 3.898 3.352 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.011 2.199 2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.831 2.662 5.230 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.123 2.316 5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.484 4.410 5.698 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.819 5.194 4.877 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.229 5.031 6.693 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -3.558 3.500 7.220 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.139 4.512 8.656 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.547 5.598 7.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.590 6.810 9.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.476 7.026 7.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.049 5.973 8.987 1.00 0.00 H new ATOM 629 N GLN A 43 -4.384 5.143 2.729 1.00 0.00 N ATOM 630 CA GLN A 43 -5.606 5.859 2.363 1.00 0.00 C ATOM 631 C GLN A 43 -6.368 5.130 1.247 1.00 0.00 C ATOM 632 O GLN A 43 -7.531 5.434 0.982 1.00 0.00 O ATOM 633 CB GLN A 43 -5.268 7.286 1.921 1.00 0.00 C ATOM 634 CG GLN A 43 -5.912 8.358 2.785 1.00 0.00 C ATOM 635 CD GLN A 43 -4.938 8.974 3.771 1.00 0.00 C ATOM 636 OE1 GLN A 43 -3.794 9.270 3.428 1.00 0.00 O ATOM 637 NE2 GLN A 43 -5.389 9.169 5.005 1.00 0.00 N ATOM 0 H GLN A 43 -3.554 5.733 2.788 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.249 5.896 3.242 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.186 7.417 1.940 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -5.587 7.423 0.888 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.318 9.140 2.144 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -6.751 7.925 3.330 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -6.345 8.908 5.246 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -4.779 9.579 5.712 1.00 0.00 H new ATOM 646 N THR A 44 -5.706 4.166 0.599 1.00 0.00 N ATOM 647 CA THR A 44 -6.312 3.394 -0.477 1.00 0.00 C ATOM 648 C THR A 44 -7.704 2.905 -0.084 1.00 0.00 C ATOM 649 O THR A 44 -8.658 3.048 -0.849 1.00 0.00 O ATOM 650 CB THR A 44 -5.409 2.194 -0.818 1.00 0.00 C ATOM 651 OG1 THR A 44 -5.312 2.016 -2.215 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.872 0.872 -0.227 1.00 0.00 C ATOM 0 H THR A 44 -4.742 3.904 0.808 1.00 0.00 H new ATOM 0 HA THR A 44 -6.414 4.037 -1.351 1.00 0.00 H new ATOM 0 HB THR A 44 -4.446 2.447 -0.374 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.390 2.180 -2.502 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.179 0.082 -0.516 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.900 0.949 0.860 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.869 0.636 -0.600 1.00 0.00 H new ATOM 660 N LEU A 45 -7.815 2.319 1.099 1.00 0.00 N ATOM 661 CA LEU A 45 -9.091 1.800 1.576 1.00 0.00 C ATOM 662 C LEU A 45 -10.206 2.836 1.426 1.00 0.00 C ATOM 663 O LEU A 45 -11.272 2.535 0.895 1.00 0.00 O ATOM 664 CB LEU A 45 -8.971 1.372 3.040 1.00 0.00 C ATOM 665 CG LEU A 45 -7.854 0.368 3.335 1.00 0.00 C ATOM 666 CD1 LEU A 45 -7.681 0.189 4.835 1.00 0.00 C ATOM 667 CD2 LEU A 45 -8.148 -0.967 2.668 1.00 0.00 C ATOM 0 H LEU A 45 -7.038 2.190 1.747 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.349 0.935 0.966 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.809 2.261 3.650 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.920 0.938 3.354 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.922 0.759 2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.883 -0.528 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.425 1.146 5.289 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.611 -0.180 5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.344 -1.669 2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.090 -1.364 3.047 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.222 -0.827 1.590 1.00 0.00 H new ATOM 679 N ILE A 46 -9.955 4.051 1.903 1.00 0.00 N ATOM 680 CA ILE A 46 -10.943 5.125 1.831 1.00 0.00 C ATOM 681 C ILE A 46 -11.161 5.627 0.399 1.00 0.00 C ATOM 682 O ILE A 46 -12.270 5.557 -0.129 1.00 0.00 O ATOM 683 CB ILE A 46 -10.535 6.318 2.718 1.00 0.00 C ATOM 684 CG1 ILE A 46 -10.201 5.840 4.133 1.00 0.00 C ATOM 685 CG2 ILE A 46 -11.644 7.360 2.755 1.00 0.00 C ATOM 686 CD1 ILE A 46 -9.430 6.856 4.948 1.00 0.00 C ATOM 0 H ILE A 46 -9.075 4.318 2.344 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.878 4.696 2.193 1.00 0.00 H new ATOM 0 HB ILE A 46 -9.645 6.779 2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.127 5.596 4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -9.619 4.920 4.069 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.338 8.195 3.386 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -11.838 7.721 1.745 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.551 6.912 3.161 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -9.228 6.450 5.939 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -8.487 7.082 4.450 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.019 7.769 5.043 1.00 0.00 H new ATOM 698 N ASP A 47 -10.101 6.151 -0.211 1.00 0.00 N ATOM 699 CA ASP A 47 -10.174 6.692 -1.569 1.00 0.00 C ATOM 700 C ASP A 47 -10.840 5.718 -2.541 1.00 0.00 C ATOM 701 O ASP A 47 -11.905 6.001 -3.088 1.00 0.00 O ATOM 702 CB ASP A 47 -8.773 7.047 -2.071 1.00 0.00 C ATOM 703 CG ASP A 47 -8.422 8.501 -1.825 1.00 0.00 C ATOM 704 OD1 ASP A 47 -8.243 8.877 -0.648 1.00 0.00 O ATOM 705 OD2 ASP A 47 -8.327 9.263 -2.811 1.00 0.00 O ATOM 0 H ASP A 47 -9.176 6.213 0.215 1.00 0.00 H new ATOM 0 HA ASP A 47 -10.789 7.591 -1.527 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.040 6.410 -1.575 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.708 6.836 -3.138 1.00 0.00 H new ATOM 710 N HIS A 48 -10.201 4.574 -2.753 1.00 0.00 N ATOM 711 CA HIS A 48 -10.717 3.555 -3.662 1.00 0.00 C ATOM 712 C HIS A 48 -12.183 3.251 -3.366 1.00 0.00 C ATOM 713 O HIS A 48 -13.018 3.240 -4.271 1.00 0.00 O ATOM 714 CB HIS A 48 -9.887 2.271 -3.552 1.00 0.00 C ATOM 715 CG HIS A 48 -8.505 2.393 -4.122 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.522 3.179 -3.557 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.939 1.820 -5.214 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.417 3.083 -4.277 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.651 2.271 -5.285 1.00 0.00 N ATOM 0 H HIS A 48 -9.319 4.327 -2.305 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.642 3.942 -4.678 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.813 1.986 -2.503 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.412 1.465 -4.065 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.417 1.135 -5.899 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.483 3.585 -4.073 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -5.976 2.018 -6.007 1.00 0.00 H new ATOM 728 N LEU A 49 -12.492 3.006 -2.095 1.00 0.00 N ATOM 729 CA LEU A 49 -13.863 2.702 -1.691 1.00 0.00 C ATOM 730 C LEU A 49 -14.828 3.778 -2.182 1.00 0.00 C ATOM 731 O LEU A 49 -15.640 3.536 -3.075 1.00 0.00 O ATOM 732 CB LEU A 49 -13.960 2.573 -0.168 1.00 0.00 C ATOM 733 CG LEU A 49 -13.828 1.146 0.374 1.00 0.00 C ATOM 734 CD1 LEU A 49 -12.616 0.448 -0.228 1.00 0.00 C ATOM 735 CD2 LEU A 49 -13.739 1.163 1.893 1.00 0.00 C ATOM 0 H LEU A 49 -11.816 3.012 -1.331 1.00 0.00 H new ATOM 0 HA LEU A 49 -14.141 1.751 -2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -13.183 3.190 0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -14.918 2.980 0.155 1.00 0.00 H new ATOM 0 HG LEU A 49 -14.717 0.586 0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -12.543 -0.563 0.172 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -12.723 0.403 -1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -11.713 1.004 0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -13.646 0.142 2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -12.868 1.742 2.200 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -14.640 1.618 2.305 1.00 0.00 H new ATOM 747 N ASN A 50 -14.733 4.965 -1.592 1.00 0.00 N ATOM 748 CA ASN A 50 -15.597 6.077 -1.968 1.00 0.00 C ATOM 749 C ASN A 50 -15.336 6.505 -3.408 1.00 0.00 C ATOM 750 O ASN A 50 -14.838 5.669 -4.192 1.00 0.00 O ATOM 751 CB ASN A 50 -15.379 7.261 -1.024 1.00 0.00 C ATOM 752 CG ASN A 50 -15.399 6.848 0.434 1.00 0.00 C ATOM 753 OD1 ASN A 50 -14.361 6.524 1.014 1.00 0.00 O ATOM 754 ND2 ASN A 50 -16.583 6.857 1.036 1.00 0.00 N ATOM 755 OXT ASN A 50 -15.633 7.671 -3.741 1.00 0.00 O ATOM 0 H ASN A 50 -14.066 5.181 -0.851 1.00 0.00 H new ATOM 0 HA ASN A 50 -16.632 5.744 -1.889 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.423 7.733 -1.252 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -16.153 8.008 -1.198 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.658 6.589 2.017 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -17.417 7.132 0.517 1.00 0.00 H new