USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=9 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 67:sc= -0.0901 USER MOD Set 1.2: A 48 HIS : no HD1:sc= -15.6! C(o=-16!,f=-25!) USER MOD Single : A 2 THR OG1 : rot -21:sc= 0.336 USER MOD Single : A 5 THR OG1 : rot 43:sc= 1.2 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= -0.0046 (180deg=-0.0046) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0678 USER MOD Single : A 14 GLN : amide:sc=-0.00182 X(o=-0.0018,f=-0.059) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.514 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= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 114:sc= -0.708 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 174:sc= -0.719 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.053) USER MOD Single : A 50 ASN : amide:sc= -2.03! C(o=-2!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 8.333 8.095 2.460 1.00 0.00 N ATOM 2 CA THR A 2 6.918 7.746 2.171 1.00 0.00 C ATOM 3 C THR A 2 6.825 6.510 1.282 1.00 0.00 C ATOM 4 O THR A 2 6.251 5.494 1.673 1.00 0.00 O ATOM 5 CB THR A 2 6.252 8.940 1.485 1.00 0.00 C ATOM 6 OG1 THR A 2 7.092 9.469 0.474 1.00 0.00 O ATOM 7 CG2 THR A 2 5.913 10.066 2.437 1.00 0.00 C ATOM 0 HA THR A 2 6.408 7.517 3.107 1.00 0.00 H new ATOM 0 HB THR A 2 5.324 8.551 1.065 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.019 9.200 0.645 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.444 10.880 1.885 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.226 9.702 3.201 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.825 10.428 2.912 1.00 0.00 H new ATOM 17 N ASP A 3 7.394 6.605 0.085 1.00 0.00 N ATOM 18 CA ASP A 3 7.378 5.494 -0.860 1.00 0.00 C ATOM 19 C ASP A 3 8.524 4.527 -0.582 1.00 0.00 C ATOM 20 O ASP A 3 9.683 4.932 -0.496 1.00 0.00 O ATOM 21 CB ASP A 3 7.474 6.016 -2.294 1.00 0.00 C ATOM 22 CG ASP A 3 8.699 6.882 -2.513 1.00 0.00 C ATOM 23 OD1 ASP A 3 8.774 7.970 -1.903 1.00 0.00 O ATOM 24 OD2 ASP A 3 9.584 6.473 -3.293 1.00 0.00 O ATOM 0 H ASP A 3 7.872 7.440 -0.254 1.00 0.00 H new ATOM 0 HA ASP A 3 6.436 4.959 -0.737 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.501 5.172 -2.984 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.579 6.592 -2.529 1.00 0.00 H new ATOM 29 N VAL A 4 8.192 3.247 -0.448 1.00 0.00 N ATOM 30 CA VAL A 4 9.193 2.221 -0.184 1.00 0.00 C ATOM 31 C VAL A 4 8.825 0.931 -0.906 1.00 0.00 C ATOM 32 O VAL A 4 7.783 0.851 -1.551 1.00 0.00 O ATOM 33 CB VAL A 4 9.361 1.944 1.324 1.00 0.00 C ATOM 34 CG1 VAL A 4 10.790 1.520 1.627 1.00 0.00 C ATOM 35 CG2 VAL A 4 8.982 3.167 2.148 1.00 0.00 C ATOM 0 H VAL A 4 7.237 2.896 -0.518 1.00 0.00 H new ATOM 0 HA VAL A 4 10.145 2.596 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 4 8.689 1.131 1.598 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.894 1.328 2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.026 0.613 1.070 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.475 2.315 1.333 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.109 2.945 3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.623 4.004 1.873 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.942 3.428 1.954 1.00 0.00 H new ATOM 45 N THR A 5 9.690 -0.067 -0.827 1.00 0.00 N ATOM 46 CA THR A 5 9.438 -1.328 -1.512 1.00 0.00 C ATOM 47 C THR A 5 8.344 -2.151 -0.846 1.00 0.00 C ATOM 48 O THR A 5 8.416 -2.498 0.334 1.00 0.00 O ATOM 49 CB THR A 5 10.720 -2.158 -1.619 1.00 0.00 C ATOM 50 OG1 THR A 5 10.419 -3.515 -1.897 1.00 0.00 O ATOM 51 CG2 THR A 5 11.570 -2.128 -0.366 1.00 0.00 C ATOM 0 H THR A 5 10.564 -0.032 -0.302 1.00 0.00 H new ATOM 0 HA THR A 5 9.090 -1.069 -2.512 1.00 0.00 H new ATOM 0 HB THR A 5 11.285 -1.700 -2.431 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.713 -3.561 -2.575 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.461 -2.738 -0.516 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.865 -1.101 -0.151 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.996 -2.523 0.472 1.00 0.00 H new ATOM 59 N ILE A 6 7.355 -2.481 -1.660 1.00 0.00 N ATOM 60 CA ILE A 6 6.221 -3.300 -1.257 1.00 0.00 C ATOM 61 C ILE A 6 6.690 -4.633 -0.707 1.00 0.00 C ATOM 62 O ILE A 6 7.756 -5.136 -1.073 1.00 0.00 O ATOM 63 CB ILE A 6 5.233 -3.571 -2.439 1.00 0.00 C ATOM 64 CG1 ILE A 6 4.714 -5.015 -2.440 1.00 0.00 C ATOM 65 CG2 ILE A 6 5.890 -3.287 -3.780 1.00 0.00 C ATOM 66 CD1 ILE A 6 3.564 -5.262 -1.490 1.00 0.00 C ATOM 0 H ILE A 6 7.316 -2.183 -2.635 1.00 0.00 H new ATOM 0 HA ILE A 6 5.695 -2.736 -0.486 1.00 0.00 H new ATOM 0 HB ILE A 6 4.390 -2.896 -2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.398 -5.275 -3.450 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.535 -5.684 -2.181 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.179 -3.484 -4.582 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.201 -2.243 -3.819 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.762 -3.930 -3.901 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.258 -6.306 -1.553 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.879 -5.037 -0.471 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.725 -4.621 -1.760 1.00 0.00 H new ATOM 78 N LYS A 7 5.841 -5.192 0.144 1.00 0.00 N ATOM 79 CA LYS A 7 6.064 -6.497 0.785 1.00 0.00 C ATOM 80 C LYS A 7 6.714 -6.326 2.148 1.00 0.00 C ATOM 81 O LYS A 7 6.026 -6.378 3.168 1.00 0.00 O ATOM 82 CB LYS A 7 6.894 -7.441 -0.092 1.00 0.00 C ATOM 83 CG LYS A 7 6.953 -8.865 0.438 1.00 0.00 C ATOM 84 CD LYS A 7 8.279 -9.155 1.122 1.00 0.00 C ATOM 85 CE LYS A 7 8.109 -10.127 2.279 1.00 0.00 C ATOM 86 NZ LYS A 7 8.203 -9.442 3.598 1.00 0.00 N ATOM 0 H LYS A 7 4.963 -4.752 0.418 1.00 0.00 H new ATOM 0 HA LYS A 7 5.085 -6.957 0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.474 -7.453 -1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.908 -7.050 -0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.137 -9.025 1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.806 -9.566 -0.384 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.980 -9.569 0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.712 -8.224 1.488 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.143 -10.624 2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.873 -10.902 2.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.082 -10.139 4.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.135 -8.989 3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.458 -8.720 3.668 1.00 0.00 H new ATOM 100 N THR A 8 8.030 -6.096 2.182 1.00 0.00 N ATOM 101 CA THR A 8 8.708 -5.890 3.456 1.00 0.00 C ATOM 102 C THR A 8 7.911 -4.861 4.239 1.00 0.00 C ATOM 103 O THR A 8 7.492 -5.093 5.373 1.00 0.00 O ATOM 104 CB THR A 8 10.143 -5.408 3.240 1.00 0.00 C ATOM 105 OG1 THR A 8 10.678 -5.945 2.043 1.00 0.00 O ATOM 106 CG2 THR A 8 11.077 -5.786 4.370 1.00 0.00 C ATOM 0 H THR A 8 8.632 -6.049 1.360 1.00 0.00 H new ATOM 0 HA THR A 8 8.765 -6.829 4.007 1.00 0.00 H new ATOM 0 HB THR A 8 10.078 -4.321 3.191 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.596 -5.624 1.922 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.079 -5.414 4.154 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.719 -5.345 5.301 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.107 -6.871 4.470 1.00 0.00 H new ATOM 114 N LEU A 9 7.655 -3.746 3.569 1.00 0.00 N ATOM 115 CA LEU A 9 6.848 -2.672 4.110 1.00 0.00 C ATOM 116 C LEU A 9 5.386 -3.104 4.164 1.00 0.00 C ATOM 117 O LEU A 9 4.700 -2.889 5.166 1.00 0.00 O ATOM 118 CB LEU A 9 7.023 -1.392 3.299 1.00 0.00 C ATOM 119 CG LEU A 9 8.000 -0.396 3.923 1.00 0.00 C ATOM 120 CD1 LEU A 9 9.383 -0.547 3.311 1.00 0.00 C ATOM 121 CD2 LEU A 9 7.493 1.027 3.771 1.00 0.00 C ATOM 0 H LEU A 9 8.006 -3.564 2.629 1.00 0.00 H new ATOM 0 HA LEU A 9 7.182 -2.455 5.125 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.372 -1.651 2.299 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.052 -0.911 3.183 1.00 0.00 H new ATOM 0 HG LEU A 9 8.074 -0.614 4.988 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.064 0.171 3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.750 -1.558 3.487 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.328 -0.362 2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.205 1.717 4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.381 1.262 2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.528 1.124 4.268 1.00 0.00 H new ATOM 133 N ALA A 10 4.908 -3.707 3.066 1.00 0.00 N ATOM 134 CA ALA A 10 3.519 -4.157 2.979 1.00 0.00 C ATOM 135 C ALA A 10 3.127 -4.897 4.250 1.00 0.00 C ATOM 136 O ALA A 10 2.221 -4.479 4.971 1.00 0.00 O ATOM 137 CB ALA A 10 3.327 -5.074 1.789 1.00 0.00 C ATOM 0 H ALA A 10 5.464 -3.892 2.231 1.00 0.00 H new ATOM 0 HA ALA A 10 2.885 -3.278 2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.287 -5.397 1.743 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.582 -4.540 0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.973 -5.945 1.893 1.00 0.00 H new ATOM 143 N ALA A 11 3.838 -5.978 4.537 1.00 0.00 N ATOM 144 CA ALA A 11 3.589 -6.752 5.741 1.00 0.00 C ATOM 145 C ALA A 11 3.802 -5.875 6.968 1.00 0.00 C ATOM 146 O ALA A 11 2.971 -5.839 7.876 1.00 0.00 O ATOM 147 CB ALA A 11 4.497 -7.971 5.789 1.00 0.00 C ATOM 0 H ALA A 11 4.592 -6.338 3.951 1.00 0.00 H new ATOM 0 HA ALA A 11 2.556 -7.101 5.731 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.296 -8.539 6.698 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.308 -8.600 4.919 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.538 -7.649 5.785 1.00 0.00 H new ATOM 153 N GLU A 12 4.939 -5.177 6.975 1.00 0.00 N ATOM 154 CA GLU A 12 5.327 -4.282 8.066 1.00 0.00 C ATOM 155 C GLU A 12 4.130 -3.718 8.829 1.00 0.00 C ATOM 156 O GLU A 12 4.025 -3.909 10.041 1.00 0.00 O ATOM 157 CB GLU A 12 6.179 -3.133 7.528 1.00 0.00 C ATOM 158 CG GLU A 12 7.126 -2.543 8.561 1.00 0.00 C ATOM 159 CD GLU A 12 6.873 -1.070 8.813 1.00 0.00 C ATOM 160 OE1 GLU A 12 6.042 -0.752 9.689 1.00 0.00 O ATOM 161 OE2 GLU A 12 7.508 -0.234 8.135 1.00 0.00 O ATOM 0 H GLU A 12 5.621 -5.217 6.218 1.00 0.00 H new ATOM 0 HA GLU A 12 5.905 -4.881 8.769 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.759 -3.489 6.677 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.522 -2.346 7.158 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.022 -3.091 9.498 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.154 -2.679 8.225 1.00 0.00 H new ATOM 168 N ARG A 13 3.228 -3.016 8.139 1.00 0.00 N ATOM 169 CA ARG A 13 2.072 -2.448 8.813 1.00 0.00 C ATOM 170 C ARG A 13 1.138 -3.536 9.299 1.00 0.00 C ATOM 171 O ARG A 13 0.693 -3.535 10.446 1.00 0.00 O ATOM 172 CB ARG A 13 1.328 -1.492 7.891 1.00 0.00 C ATOM 173 CG ARG A 13 1.627 -0.020 8.155 1.00 0.00 C ATOM 174 CD ARG A 13 3.123 0.257 8.224 1.00 0.00 C ATOM 175 NE ARG A 13 3.425 1.411 9.069 1.00 0.00 N ATOM 176 CZ ARG A 13 4.620 1.992 9.131 1.00 0.00 C ATOM 177 NH1 ARG A 13 5.628 1.532 8.402 1.00 0.00 N ATOM 178 NH2 ARG A 13 4.809 3.037 9.927 1.00 0.00 N ATOM 0 H ARG A 13 3.278 -2.833 7.137 1.00 0.00 H new ATOM 0 HA ARG A 13 2.431 -1.891 9.679 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.585 -1.725 6.858 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.256 -1.660 7.998 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.182 0.587 7.366 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.159 0.282 9.092 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.637 -0.622 8.612 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.506 0.433 7.219 1.00 0.00 H new ATOM 0 HE ARG A 13 2.675 1.793 9.645 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.489 0.728 7.789 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.542 1.982 8.454 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.038 3.394 10.491 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.725 3.483 9.975 1.00 0.00 H new ATOM 192 N GLN A 14 0.840 -4.442 8.396 1.00 0.00 N ATOM 193 CA GLN A 14 -0.062 -5.557 8.668 1.00 0.00 C ATOM 194 C GLN A 14 -1.502 -5.096 8.517 1.00 0.00 C ATOM 195 O GLN A 14 -2.104 -4.586 9.461 1.00 0.00 O ATOM 196 CB GLN A 14 0.167 -6.128 10.073 1.00 0.00 C ATOM 197 CG GLN A 14 -0.347 -7.548 10.244 1.00 0.00 C ATOM 198 CD GLN A 14 0.251 -8.241 11.452 1.00 0.00 C ATOM 199 OE1 GLN A 14 1.470 -8.332 11.590 1.00 0.00 O ATOM 200 NE2 GLN A 14 -0.609 -8.735 12.336 1.00 0.00 N ATOM 0 H GLN A 14 1.213 -4.434 7.447 1.00 0.00 H new ATOM 0 HA GLN A 14 0.144 -6.350 7.949 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.234 -6.108 10.295 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.323 -5.483 10.803 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.433 -7.529 10.341 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.117 -8.124 9.348 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.612 -8.637 12.181 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.266 -9.213 13.169 1.00 0.00 H new ATOM 209 N THR A 15 -2.037 -5.260 7.309 1.00 0.00 N ATOM 210 CA THR A 15 -3.402 -4.847 6.993 1.00 0.00 C ATOM 211 C THR A 15 -3.447 -3.372 6.592 1.00 0.00 C ATOM 212 O THR A 15 -4.510 -2.849 6.260 1.00 0.00 O ATOM 213 CB THR A 15 -4.344 -5.099 8.176 1.00 0.00 C ATOM 214 OG1 THR A 15 -4.007 -6.305 8.838 1.00 0.00 O ATOM 215 CG2 THR A 15 -5.800 -5.189 7.772 1.00 0.00 C ATOM 0 H THR A 15 -1.539 -5.681 6.525 1.00 0.00 H new ATOM 0 HA THR A 15 -3.740 -5.449 6.149 1.00 0.00 H new ATOM 0 HB THR A 15 -4.218 -4.239 8.834 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.618 -6.447 9.591 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.412 -5.368 8.656 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.106 -4.254 7.302 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.932 -6.010 7.067 1.00 0.00 H new ATOM 223 N SER A 16 -2.290 -2.702 6.613 1.00 0.00 N ATOM 224 CA SER A 16 -2.229 -1.294 6.236 1.00 0.00 C ATOM 225 C SER A 16 -1.533 -1.112 4.883 1.00 0.00 C ATOM 226 O SER A 16 -2.195 -1.211 3.852 1.00 0.00 O ATOM 227 CB SER A 16 -1.559 -0.457 7.330 1.00 0.00 C ATOM 228 OG SER A 16 -2.300 0.722 7.590 1.00 0.00 O ATOM 0 H SER A 16 -1.395 -3.110 6.884 1.00 0.00 H new ATOM 0 HA SER A 16 -3.252 -0.933 6.128 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.473 -1.046 8.243 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.546 -0.195 7.024 1.00 0.00 H new ATOM 0 HG SER A 16 -1.855 1.240 8.293 1.00 0.00 H new ATOM 234 N VAL A 17 -0.220 -0.824 4.859 1.00 0.00 N ATOM 235 CA VAL A 17 0.460 -0.614 3.596 1.00 0.00 C ATOM 236 C VAL A 17 0.256 -1.761 2.603 1.00 0.00 C ATOM 237 O VAL A 17 -0.108 -1.490 1.469 1.00 0.00 O ATOM 238 CB VAL A 17 1.935 -0.213 3.754 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.596 -0.942 4.908 1.00 0.00 C ATOM 240 CG2 VAL A 17 2.712 -0.421 2.459 1.00 0.00 C ATOM 0 H VAL A 17 0.369 -0.736 5.687 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.029 0.252 3.151 1.00 0.00 H new ATOM 0 HB VAL A 17 1.952 0.852 3.986 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.638 -0.631 4.986 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.075 -0.703 5.835 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.551 -2.017 4.733 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.751 -0.127 2.607 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.669 -1.472 2.174 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.272 0.188 1.669 1.00 0.00 H new ATOM 250 N GLU A 18 0.447 -3.025 2.984 1.00 0.00 N ATOM 251 CA GLU A 18 0.216 -4.130 2.030 1.00 0.00 C ATOM 252 C GLU A 18 -1.145 -3.958 1.338 1.00 0.00 C ATOM 253 O GLU A 18 -1.259 -3.987 0.112 1.00 0.00 O ATOM 254 CB GLU A 18 0.233 -5.478 2.752 1.00 0.00 C ATOM 255 CG GLU A 18 0.174 -6.672 1.814 1.00 0.00 C ATOM 256 CD GLU A 18 1.135 -7.776 2.213 1.00 0.00 C ATOM 257 OE1 GLU A 18 0.807 -8.540 3.144 1.00 0.00 O ATOM 258 OE2 GLU A 18 2.216 -7.874 1.595 1.00 0.00 O ATOM 0 H GLU A 18 0.751 -3.312 3.914 1.00 0.00 H new ATOM 0 HA GLU A 18 1.014 -4.106 1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.138 -5.546 3.356 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.613 -5.524 3.438 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.842 -7.067 1.799 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.404 -6.344 0.800 1.00 0.00 H new ATOM 265 N ARG A 19 -2.175 -3.743 2.136 1.00 0.00 N ATOM 266 CA ARG A 19 -3.512 -3.525 1.604 1.00 0.00 C ATOM 267 C ARG A 19 -3.459 -2.477 0.507 1.00 0.00 C ATOM 268 O ARG A 19 -4.046 -2.620 -0.570 1.00 0.00 O ATOM 269 CB ARG A 19 -4.475 -3.091 2.711 1.00 0.00 C ATOM 270 CG ARG A 19 -5.031 -4.249 3.523 1.00 0.00 C ATOM 271 CD ARG A 19 -6.046 -5.050 2.724 1.00 0.00 C ATOM 272 NE ARG A 19 -6.916 -5.846 3.587 1.00 0.00 N ATOM 273 CZ ARG A 19 -7.952 -5.348 4.259 1.00 0.00 C ATOM 274 NH1 ARG A 19 -8.252 -4.058 4.168 1.00 0.00 N ATOM 275 NH2 ARG A 19 -8.692 -6.141 5.022 1.00 0.00 N ATOM 0 H ARG A 19 -2.114 -3.714 3.154 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.881 -4.462 1.187 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.959 -2.403 3.381 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.303 -2.540 2.265 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.215 -4.901 3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.499 -3.867 4.430 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.653 -4.371 2.124 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.523 -5.708 2.030 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.718 -6.842 3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.688 -3.443 3.581 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.047 -3.682 4.685 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.468 -7.133 5.094 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.485 -5.759 5.536 1.00 0.00 H new ATOM 289 N LEU A 20 -2.742 -1.425 0.825 1.00 0.00 N ATOM 290 CA LEU A 20 -2.557 -0.293 -0.072 1.00 0.00 C ATOM 291 C LEU A 20 -1.855 -0.697 -1.344 1.00 0.00 C ATOM 292 O LEU A 20 -2.264 -0.307 -2.421 1.00 0.00 O ATOM 293 CB LEU A 20 -1.784 0.845 0.585 1.00 0.00 C ATOM 294 CG LEU A 20 -1.801 0.869 2.101 1.00 0.00 C ATOM 295 CD1 LEU A 20 -0.929 2.000 2.597 1.00 0.00 C ATOM 296 CD2 LEU A 20 -3.221 1.009 2.626 1.00 0.00 C ATOM 0 H LEU A 20 -2.264 -1.323 1.720 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.559 0.061 -0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.747 0.793 0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.188 1.790 0.221 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.405 -0.075 2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.941 2.018 3.687 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.093 1.852 2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.309 2.947 2.215 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.206 1.024 3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.656 1.938 2.256 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.821 0.166 2.283 1.00 0.00 H new ATOM 308 N VAL A 21 -0.786 -1.438 -1.234 1.00 0.00 N ATOM 309 CA VAL A 21 -0.021 -1.836 -2.387 1.00 0.00 C ATOM 310 C VAL A 21 -0.917 -2.374 -3.499 1.00 0.00 C ATOM 311 O VAL A 21 -0.761 -1.985 -4.658 1.00 0.00 O ATOM 312 CB VAL A 21 1.097 -2.834 -1.992 1.00 0.00 C ATOM 313 CG1 VAL A 21 1.975 -2.218 -0.916 1.00 0.00 C ATOM 314 CG2 VAL A 21 0.540 -4.159 -1.501 1.00 0.00 C ATOM 0 H VAL A 21 -0.421 -1.783 -0.346 1.00 0.00 H new ATOM 0 HA VAL A 21 0.468 -0.949 -2.790 1.00 0.00 H new ATOM 0 HB VAL A 21 1.685 -3.038 -2.887 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.760 -2.922 -0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.426 -1.301 -1.295 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.369 -1.988 -0.039 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.362 -4.824 -1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.085 -3.989 -0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.058 -4.617 -2.289 1.00 0.00 H new ATOM 324 N GLN A 22 -1.853 -3.247 -3.168 1.00 0.00 N ATOM 325 CA GLN A 22 -2.749 -3.788 -4.190 1.00 0.00 C ATOM 326 C GLN A 22 -3.704 -2.731 -4.746 1.00 0.00 C ATOM 327 O GLN A 22 -3.649 -2.388 -5.937 1.00 0.00 O ATOM 328 CB GLN A 22 -3.537 -4.978 -3.641 1.00 0.00 C ATOM 329 CG GLN A 22 -2.868 -6.319 -3.891 1.00 0.00 C ATOM 330 CD GLN A 22 -3.384 -7.409 -2.971 1.00 0.00 C ATOM 331 OE1 GLN A 22 -2.925 -7.550 -1.838 1.00 0.00 O ATOM 332 NE2 GLN A 22 -4.346 -8.185 -3.455 1.00 0.00 N ATOM 0 H GLN A 22 -2.015 -3.594 -2.223 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.122 -4.124 -5.016 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.677 -4.846 -2.568 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.529 -4.986 -4.094 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.032 -6.615 -4.927 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.791 -6.214 -3.756 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.697 -8.032 -4.400 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.734 -8.934 -2.881 1.00 0.00 H new ATOM 341 N GLN A 23 -4.586 -2.221 -3.900 1.00 0.00 N ATOM 342 CA GLN A 23 -5.549 -1.219 -4.342 1.00 0.00 C ATOM 343 C GLN A 23 -4.861 -0.090 -5.109 1.00 0.00 C ATOM 344 O GLN A 23 -5.215 0.211 -6.249 1.00 0.00 O ATOM 345 CB GLN A 23 -6.308 -0.653 -3.141 1.00 0.00 C ATOM 346 CG GLN A 23 -7.645 -1.331 -2.892 1.00 0.00 C ATOM 347 CD GLN A 23 -7.610 -2.281 -1.710 1.00 0.00 C ATOM 348 OE1 GLN A 23 -7.026 -3.361 -1.785 1.00 0.00 O ATOM 349 NE2 GLN A 23 -8.236 -1.880 -0.609 1.00 0.00 N ATOM 0 H GLN A 23 -4.657 -2.479 -2.916 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.255 -1.704 -5.016 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.688 -0.753 -2.250 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.474 0.413 -3.296 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.406 -0.570 -2.719 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.941 -1.881 -3.786 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.708 -0.976 -0.591 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.245 -2.476 0.219 1.00 0.00 H new ATOM 358 N PHE A 24 -3.882 0.528 -4.465 1.00 0.00 N ATOM 359 CA PHE A 24 -3.128 1.630 -5.038 1.00 0.00 C ATOM 360 C PHE A 24 -2.595 1.325 -6.419 1.00 0.00 C ATOM 361 O PHE A 24 -2.722 2.155 -7.320 1.00 0.00 O ATOM 362 CB PHE A 24 -2.053 2.142 -4.091 1.00 0.00 C ATOM 363 CG PHE A 24 -2.613 3.263 -3.287 1.00 0.00 C ATOM 364 CD1 PHE A 24 -3.085 4.397 -3.925 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.755 3.158 -1.923 1.00 0.00 C ATOM 366 CE1 PHE A 24 -3.679 5.410 -3.213 1.00 0.00 C ATOM 367 CE2 PHE A 24 -3.364 4.163 -1.206 1.00 0.00 C ATOM 368 CZ PHE A 24 -3.826 5.287 -1.853 1.00 0.00 C ATOM 0 H PHE A 24 -3.587 0.275 -3.522 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.836 2.447 -5.173 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.715 1.340 -3.435 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.184 2.480 -4.655 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.985 4.486 -4.997 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.386 2.281 -1.411 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.028 6.298 -3.719 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.479 4.070 -0.136 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.305 6.074 -1.290 1.00 0.00 H new ATOM 378 N ALA A 25 -2.017 0.146 -6.614 1.00 0.00 N ATOM 379 CA ALA A 25 -1.520 -0.201 -7.934 1.00 0.00 C ATOM 380 C ALA A 25 -2.608 0.191 -8.918 1.00 0.00 C ATOM 381 O ALA A 25 -2.359 0.887 -9.902 1.00 0.00 O ATOM 382 CB ALA A 25 -1.201 -1.686 -8.030 1.00 0.00 C ATOM 0 H ALA A 25 -1.884 -0.566 -5.896 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.589 0.324 -8.151 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.831 -1.915 -9.030 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.439 -1.943 -7.294 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.104 -2.265 -7.836 1.00 0.00 H new ATOM 388 N ASP A 26 -3.833 -0.200 -8.589 1.00 0.00 N ATOM 389 CA ASP A 26 -4.986 0.183 -9.392 1.00 0.00 C ATOM 390 C ASP A 26 -5.165 1.712 -9.339 1.00 0.00 C ATOM 391 O ASP A 26 -5.316 2.365 -10.372 1.00 0.00 O ATOM 392 CB ASP A 26 -6.249 -0.514 -8.886 1.00 0.00 C ATOM 393 CG ASP A 26 -7.261 -0.752 -9.990 1.00 0.00 C ATOM 394 OD1 ASP A 26 -6.911 -1.428 -10.981 1.00 0.00 O ATOM 395 OD2 ASP A 26 -8.402 -0.261 -9.866 1.00 0.00 O ATOM 0 H ASP A 26 -4.052 -0.778 -7.778 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.816 -0.125 -10.424 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.978 -1.468 -8.434 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.706 0.091 -8.103 1.00 0.00 H new ATOM 400 N ALA A 27 -5.140 2.271 -8.116 1.00 0.00 N ATOM 401 CA ALA A 27 -5.291 3.724 -7.896 1.00 0.00 C ATOM 402 C ALA A 27 -4.532 4.551 -8.940 1.00 0.00 C ATOM 403 O ALA A 27 -5.118 5.183 -9.819 1.00 0.00 O ATOM 404 CB ALA A 27 -4.776 4.117 -6.526 1.00 0.00 C ATOM 0 H ALA A 27 -5.016 1.735 -7.257 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.357 3.934 -7.980 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.897 5.191 -6.386 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.339 3.585 -5.759 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.720 3.858 -6.446 1.00 0.00 H new ATOM 410 N GLY A 28 -3.211 4.539 -8.785 1.00 0.00 N ATOM 411 CA GLY A 28 -2.292 5.279 -9.644 1.00 0.00 C ATOM 412 C GLY A 28 -0.944 5.399 -8.950 1.00 0.00 C ATOM 413 O GLY A 28 -0.268 6.426 -9.009 1.00 0.00 O ATOM 0 H GLY A 28 -2.743 4.008 -8.050 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.178 4.768 -10.600 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.694 6.269 -9.858 1.00 0.00 H new ATOM 417 N ILE A 29 -0.612 4.321 -8.253 1.00 0.00 N ATOM 418 CA ILE A 29 0.592 4.173 -7.453 1.00 0.00 C ATOM 419 C ILE A 29 1.330 2.921 -7.936 1.00 0.00 C ATOM 420 O ILE A 29 0.913 2.315 -8.925 1.00 0.00 O ATOM 421 CB ILE A 29 0.203 4.089 -5.948 1.00 0.00 C ATOM 422 CG1 ILE A 29 -0.210 5.472 -5.440 1.00 0.00 C ATOM 423 CG2 ILE A 29 1.316 3.532 -5.072 1.00 0.00 C ATOM 424 CD1 ILE A 29 -1.444 6.028 -6.116 1.00 0.00 C ATOM 0 H ILE A 29 -1.202 3.490 -8.230 1.00 0.00 H new ATOM 0 HA ILE A 29 1.256 5.030 -7.565 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.633 3.393 -5.878 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.390 5.416 -4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.618 6.165 -5.589 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.981 3.499 -4.035 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.570 2.525 -5.403 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.195 4.172 -5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.674 7.010 -5.703 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.263 6.118 -7.187 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.286 5.357 -5.946 1.00 0.00 H new ATOM 436 N ARG A 30 2.458 2.570 -7.331 1.00 0.00 N ATOM 437 CA ARG A 30 3.203 1.411 -7.788 1.00 0.00 C ATOM 438 C ARG A 30 2.524 0.144 -7.274 1.00 0.00 C ATOM 439 O ARG A 30 1.712 0.204 -6.346 1.00 0.00 O ATOM 440 CB ARG A 30 4.662 1.495 -7.341 1.00 0.00 C ATOM 441 CG ARG A 30 5.345 2.786 -7.759 1.00 0.00 C ATOM 442 CD ARG A 30 6.322 3.272 -6.702 1.00 0.00 C ATOM 443 NE ARG A 30 7.392 4.085 -7.278 1.00 0.00 N ATOM 444 CZ ARG A 30 8.109 4.969 -6.589 1.00 0.00 C ATOM 445 NH1 ARG A 30 7.880 5.155 -5.295 1.00 0.00 N ATOM 446 NH2 ARG A 30 9.059 5.668 -7.194 1.00 0.00 N ATOM 0 H ARG A 30 2.869 3.063 -6.538 1.00 0.00 H new ATOM 0 HA ARG A 30 3.207 1.384 -8.878 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.708 1.402 -6.256 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.211 0.650 -7.757 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.874 2.630 -8.699 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.593 3.554 -7.940 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.786 3.856 -5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.755 2.415 -6.187 1.00 0.00 H new ATOM 0 HE ARG A 30 7.602 3.967 -8.269 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.151 4.619 -4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.433 5.834 -4.772 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.240 5.528 -8.188 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.609 6.346 -6.666 1.00 0.00 H new ATOM 460 N LYS A 31 2.805 -0.974 -7.936 1.00 0.00 N ATOM 461 CA LYS A 31 2.150 -2.251 -7.638 1.00 0.00 C ATOM 462 C LYS A 31 2.763 -3.053 -6.500 1.00 0.00 C ATOM 463 O LYS A 31 3.890 -2.818 -6.063 1.00 0.00 O ATOM 464 CB LYS A 31 2.122 -3.115 -8.900 1.00 0.00 C ATOM 465 CG LYS A 31 0.917 -4.039 -8.978 1.00 0.00 C ATOM 466 CD LYS A 31 0.245 -3.966 -10.340 1.00 0.00 C ATOM 467 CE LYS A 31 0.663 -5.125 -11.230 1.00 0.00 C ATOM 468 NZ LYS A 31 -0.323 -5.376 -12.316 1.00 0.00 N ATOM 0 H LYS A 31 3.489 -1.025 -8.691 1.00 0.00 H new ATOM 0 HA LYS A 31 1.148 -1.985 -7.300 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.129 -2.465 -9.775 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.032 -3.714 -8.941 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.230 -5.064 -8.780 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.200 -3.770 -8.203 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.838 -3.975 -10.214 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.502 -3.023 -10.824 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.639 -4.913 -11.668 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.774 -6.025 -10.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.001 -6.174 -12.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.248 -5.604 -11.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.410 -4.526 -12.909 1.00 0.00 H new ATOM 482 N SER A 32 1.949 -4.009 -6.039 1.00 0.00 N ATOM 483 CA SER A 32 2.273 -4.903 -4.934 1.00 0.00 C ATOM 484 C SER A 32 2.927 -6.206 -5.382 1.00 0.00 C ATOM 485 O SER A 32 3.062 -6.477 -6.576 1.00 0.00 O ATOM 486 CB SER A 32 0.988 -5.247 -4.191 1.00 0.00 C ATOM 487 OG SER A 32 0.088 -5.948 -5.032 1.00 0.00 O ATOM 0 H SER A 32 1.026 -4.182 -6.437 1.00 0.00 H new ATOM 0 HA SER A 32 2.988 -4.379 -4.300 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.221 -5.853 -3.316 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.517 -4.333 -3.829 1.00 0.00 H new ATOM 0 HG SER A 32 -0.027 -6.862 -4.698 1.00 0.00 H new ATOM 493 N ALA A 33 3.308 -7.010 -4.381 1.00 0.00 N ATOM 494 CA ALA A 33 3.940 -8.312 -4.583 1.00 0.00 C ATOM 495 C ALA A 33 5.456 -8.196 -4.530 1.00 0.00 C ATOM 496 O ALA A 33 6.146 -8.605 -5.464 1.00 0.00 O ATOM 497 CB ALA A 33 3.496 -8.949 -5.896 1.00 0.00 C ATOM 0 H ALA A 33 3.183 -6.768 -3.398 1.00 0.00 H new ATOM 0 HA ALA A 33 3.617 -8.962 -3.770 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.985 -9.916 -6.015 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.415 -9.088 -5.886 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.771 -8.299 -6.727 1.00 0.00 H new ATOM 503 N ASP A 34 5.983 -7.636 -3.435 1.00 0.00 N ATOM 504 CA ASP A 34 7.433 -7.484 -3.300 1.00 0.00 C ATOM 505 C ASP A 34 8.021 -6.800 -4.534 1.00 0.00 C ATOM 506 O ASP A 34 8.288 -7.444 -5.549 1.00 0.00 O ATOM 507 CB ASP A 34 8.095 -8.847 -3.093 1.00 0.00 C ATOM 508 CG ASP A 34 9.587 -8.734 -2.847 1.00 0.00 C ATOM 509 OD1 ASP A 34 10.346 -8.632 -3.836 1.00 0.00 O ATOM 510 OD2 ASP A 34 9.998 -8.745 -1.668 1.00 0.00 O ATOM 0 H ASP A 34 5.439 -7.288 -2.646 1.00 0.00 H new ATOM 0 HA ASP A 34 7.630 -6.860 -2.429 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.627 -9.350 -2.247 1.00 0.00 H new ATOM 0 HB3 ASP A 34 7.920 -9.470 -3.970 1.00 0.00 H new ATOM 515 N ASP A 35 8.214 -5.491 -4.431 1.00 0.00 N ATOM 516 CA ASP A 35 8.762 -4.687 -5.532 1.00 0.00 C ATOM 517 C ASP A 35 8.752 -3.209 -5.135 1.00 0.00 C ATOM 518 O ASP A 35 9.331 -2.851 -4.106 1.00 0.00 O ATOM 519 CB ASP A 35 7.963 -4.920 -6.823 1.00 0.00 C ATOM 520 CG ASP A 35 8.670 -4.371 -8.047 1.00 0.00 C ATOM 521 OD1 ASP A 35 9.917 -4.420 -8.084 1.00 0.00 O ATOM 522 OD2 ASP A 35 7.976 -3.893 -8.969 1.00 0.00 O ATOM 0 H ASP A 35 7.999 -4.954 -3.591 1.00 0.00 H new ATOM 0 HA ASP A 35 9.791 -4.992 -5.724 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.793 -5.989 -6.954 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.984 -4.450 -6.731 1.00 0.00 H new ATOM 527 N SER A 36 8.060 -2.341 -5.880 1.00 0.00 N ATOM 528 CA SER A 36 7.996 -0.928 -5.497 1.00 0.00 C ATOM 529 C SER A 36 6.551 -0.464 -5.300 1.00 0.00 C ATOM 530 O SER A 36 5.711 -0.601 -6.185 1.00 0.00 O ATOM 531 CB SER A 36 8.696 -0.052 -6.538 1.00 0.00 C ATOM 532 OG SER A 36 10.104 -0.205 -6.470 1.00 0.00 O ATOM 0 H SER A 36 7.549 -2.583 -6.729 1.00 0.00 H new ATOM 0 HA SER A 36 8.515 -0.824 -4.544 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.346 -0.317 -7.536 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.432 0.993 -6.375 1.00 0.00 H new ATOM 0 HG SER A 36 10.528 0.364 -7.146 1.00 0.00 H new ATOM 538 N VAL A 37 6.284 0.071 -4.109 1.00 0.00 N ATOM 539 CA VAL A 37 4.956 0.550 -3.726 1.00 0.00 C ATOM 540 C VAL A 37 5.035 1.762 -2.800 1.00 0.00 C ATOM 541 O VAL A 37 6.120 2.205 -2.432 1.00 0.00 O ATOM 542 CB VAL A 37 4.150 -0.555 -3.031 1.00 0.00 C ATOM 543 CG1 VAL A 37 4.358 -0.525 -1.519 1.00 0.00 C ATOM 544 CG2 VAL A 37 2.679 -0.428 -3.387 1.00 0.00 C ATOM 0 H VAL A 37 6.987 0.185 -3.379 1.00 0.00 H new ATOM 0 HA VAL A 37 4.454 0.844 -4.648 1.00 0.00 H new ATOM 0 HB VAL A 37 4.510 -1.521 -3.386 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.774 -1.320 -1.056 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.414 -0.673 -1.294 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.035 0.439 -1.126 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.115 -1.217 -2.889 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.309 0.544 -3.062 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.557 -0.520 -4.466 1.00 0.00 H new ATOM 554 N SER A 38 3.874 2.291 -2.418 1.00 0.00 N ATOM 555 CA SER A 38 3.829 3.426 -1.514 1.00 0.00 C ATOM 556 C SER A 38 3.350 2.964 -0.132 1.00 0.00 C ATOM 557 O SER A 38 2.272 2.383 -0.007 1.00 0.00 O ATOM 558 CB SER A 38 2.892 4.504 -2.061 1.00 0.00 C ATOM 559 OG SER A 38 3.026 5.714 -1.336 1.00 0.00 O ATOM 0 H SER A 38 2.961 1.951 -2.721 1.00 0.00 H new ATOM 0 HA SER A 38 4.830 3.849 -1.425 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.112 4.681 -3.114 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.861 4.156 -2.005 1.00 0.00 H new ATOM 0 HG SER A 38 2.490 6.413 -1.765 1.00 0.00 H new ATOM 565 N ALA A 39 4.150 3.225 0.902 1.00 0.00 N ATOM 566 CA ALA A 39 3.806 2.840 2.259 1.00 0.00 C ATOM 567 C ALA A 39 3.027 3.950 2.938 1.00 0.00 C ATOM 568 O ALA A 39 3.044 5.096 2.489 1.00 0.00 O ATOM 569 CB ALA A 39 5.057 2.504 3.053 1.00 0.00 C ATOM 0 H ALA A 39 5.046 3.705 0.818 1.00 0.00 H new ATOM 0 HA ALA A 39 3.179 1.950 2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.778 2.218 4.067 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.581 1.677 2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.710 3.376 3.089 1.00 0.00 H new ATOM 575 N GLN A 40 2.320 3.606 4.005 1.00 0.00 N ATOM 576 CA GLN A 40 1.510 4.581 4.718 1.00 0.00 C ATOM 577 C GLN A 40 0.571 5.286 3.755 1.00 0.00 C ATOM 578 O GLN A 40 0.033 6.350 4.059 1.00 0.00 O ATOM 579 CB GLN A 40 2.397 5.596 5.446 1.00 0.00 C ATOM 580 CG GLN A 40 2.084 5.725 6.928 1.00 0.00 C ATOM 581 CD GLN A 40 2.436 7.092 7.480 1.00 0.00 C ATOM 582 OE1 GLN A 40 1.892 8.108 7.047 1.00 0.00 O ATOM 583 NE2 GLN A 40 3.351 7.124 8.442 1.00 0.00 N ATOM 0 H GLN A 40 2.291 2.664 4.394 1.00 0.00 H new ATOM 0 HA GLN A 40 0.915 4.056 5.465 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.441 5.305 5.328 1.00 0.00 H new ATOM 0 HB3 GLN A 40 2.283 6.571 4.973 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.023 5.534 7.090 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.633 4.962 7.480 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.776 6.257 8.771 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.629 8.016 8.852 1.00 0.00 H new ATOM 592 N GLU A 41 0.349 4.661 2.599 1.00 0.00 N ATOM 593 CA GLU A 41 -0.557 5.204 1.614 1.00 0.00 C ATOM 594 C GLU A 41 -1.943 5.293 2.229 1.00 0.00 C ATOM 595 O GLU A 41 -2.776 6.071 1.775 1.00 0.00 O ATOM 596 CB GLU A 41 -0.564 4.330 0.358 1.00 0.00 C ATOM 597 CG GLU A 41 -0.175 5.075 -0.910 1.00 0.00 C ATOM 598 CD GLU A 41 -1.089 6.247 -1.212 1.00 0.00 C ATOM 599 OE1 GLU A 41 -1.584 6.879 -0.255 1.00 0.00 O ATOM 600 OE2 GLU A 41 -1.310 6.533 -2.407 1.00 0.00 O ATOM 0 H GLU A 41 0.788 3.780 2.331 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.232 6.201 1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.122 3.496 0.503 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.559 3.905 0.228 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.849 5.435 -0.813 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.191 4.382 -1.751 1.00 0.00 H new ATOM 607 N LYS A 42 -2.152 4.494 3.292 1.00 0.00 N ATOM 608 CA LYS A 42 -3.420 4.456 4.043 1.00 0.00 C ATOM 609 C LYS A 42 -4.651 4.786 3.189 1.00 0.00 C ATOM 610 O LYS A 42 -5.563 3.968 3.065 1.00 0.00 O ATOM 611 CB LYS A 42 -3.346 5.414 5.235 1.00 0.00 C ATOM 612 CG LYS A 42 -3.454 4.717 6.582 1.00 0.00 C ATOM 613 CD LYS A 42 -2.557 5.370 7.620 1.00 0.00 C ATOM 614 CE LYS A 42 -2.906 4.912 9.026 1.00 0.00 C ATOM 615 NZ LYS A 42 -1.948 5.442 10.035 1.00 0.00 N ATOM 0 H LYS A 42 -1.444 3.855 3.655 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.546 3.428 4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.404 5.962 5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -4.146 6.149 5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.488 4.744 6.925 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.181 3.667 6.473 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.516 5.129 7.406 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.653 6.454 7.555 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.915 5.241 9.275 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.907 3.823 9.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.220 5.107 10.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.989 5.108 9.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.965 6.482 10.017 1.00 0.00 H new ATOM 629 N GLN A 43 -4.674 5.992 2.620 1.00 0.00 N ATOM 630 CA GLN A 43 -5.785 6.462 1.783 1.00 0.00 C ATOM 631 C GLN A 43 -6.353 5.369 0.868 1.00 0.00 C ATOM 632 O GLN A 43 -7.473 5.497 0.375 1.00 0.00 O ATOM 633 CB GLN A 43 -5.330 7.652 0.938 1.00 0.00 C ATOM 634 CG GLN A 43 -5.531 8.996 1.622 1.00 0.00 C ATOM 635 CD GLN A 43 -4.324 9.905 1.491 1.00 0.00 C ATOM 636 OE1 GLN A 43 -4.445 11.063 1.093 1.00 0.00 O ATOM 637 NE2 GLN A 43 -3.151 9.382 1.828 1.00 0.00 N ATOM 0 H GLN A 43 -3.923 6.674 2.725 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.586 6.759 2.460 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.274 7.532 0.695 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -5.877 7.648 -0.005 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.402 9.491 1.193 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.745 8.833 2.678 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.098 8.417 2.153 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.303 9.946 1.762 1.00 0.00 H new ATOM 646 N THR A 44 -5.590 4.303 0.633 1.00 0.00 N ATOM 647 CA THR A 44 -6.040 3.217 -0.228 1.00 0.00 C ATOM 648 C THR A 44 -7.461 2.775 0.132 1.00 0.00 C ATOM 649 O THR A 44 -8.318 2.642 -0.741 1.00 0.00 O ATOM 650 CB THR A 44 -5.072 2.024 -0.120 1.00 0.00 C ATOM 651 OG1 THR A 44 -4.834 1.462 -1.397 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.562 0.906 0.786 1.00 0.00 C ATOM 0 H THR A 44 -4.659 4.171 1.027 1.00 0.00 H new ATOM 0 HA THR A 44 -6.051 3.582 -1.255 1.00 0.00 H new ATOM 0 HB THR A 44 -4.164 2.439 0.317 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.342 2.104 -1.951 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.823 0.105 0.807 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.707 1.292 1.795 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.507 0.518 0.406 1.00 0.00 H new ATOM 660 N LEU A 45 -7.699 2.538 1.417 1.00 0.00 N ATOM 661 CA LEU A 45 -9.007 2.096 1.885 1.00 0.00 C ATOM 662 C LEU A 45 -10.092 3.137 1.610 1.00 0.00 C ATOM 663 O LEU A 45 -11.106 2.834 0.986 1.00 0.00 O ATOM 664 CB LEU A 45 -8.954 1.788 3.383 1.00 0.00 C ATOM 665 CG LEU A 45 -7.961 0.696 3.783 1.00 0.00 C ATOM 666 CD1 LEU A 45 -8.047 0.418 5.276 1.00 0.00 C ATOM 667 CD2 LEU A 45 -8.217 -0.574 2.986 1.00 0.00 C ATOM 0 H LEU A 45 -7.002 2.645 2.154 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.263 1.192 1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.700 2.703 3.918 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.950 1.492 3.713 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.954 1.046 3.557 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.333 -0.362 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.814 1.328 5.829 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.055 0.088 5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.501 -1.341 3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.229 -0.928 3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.104 -0.365 1.922 1.00 0.00 H new ATOM 679 N ILE A 46 -9.882 4.356 2.096 1.00 0.00 N ATOM 680 CA ILE A 46 -10.858 5.429 1.916 1.00 0.00 C ATOM 681 C ILE A 46 -11.034 5.815 0.448 1.00 0.00 C ATOM 682 O ILE A 46 -12.157 5.914 -0.046 1.00 0.00 O ATOM 683 CB ILE A 46 -10.472 6.679 2.742 1.00 0.00 C ATOM 684 CG1 ILE A 46 -11.690 7.589 2.930 1.00 0.00 C ATOM 685 CG2 ILE A 46 -9.323 7.445 2.098 1.00 0.00 C ATOM 686 CD1 ILE A 46 -11.941 7.970 4.373 1.00 0.00 C ATOM 0 H ILE A 46 -9.048 4.627 2.616 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.811 5.041 2.277 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.131 6.340 3.720 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.550 8.496 2.342 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -12.573 7.087 2.536 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -9.080 8.316 2.707 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -8.449 6.798 2.026 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -9.617 7.770 1.100 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -12.818 8.615 4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -12.112 7.069 4.963 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -11.074 8.501 4.765 1.00 0.00 H new ATOM 698 N ASP A 47 -9.924 6.048 -0.238 1.00 0.00 N ATOM 699 CA ASP A 47 -9.957 6.444 -1.646 1.00 0.00 C ATOM 700 C ASP A 47 -10.651 5.396 -2.515 1.00 0.00 C ATOM 701 O ASP A 47 -11.742 5.630 -3.033 1.00 0.00 O ATOM 702 CB ASP A 47 -8.537 6.687 -2.159 1.00 0.00 C ATOM 703 CG ASP A 47 -8.462 7.861 -3.116 1.00 0.00 C ATOM 704 OD1 ASP A 47 -8.549 9.016 -2.647 1.00 0.00 O ATOM 705 OD2 ASP A 47 -8.316 7.627 -4.334 1.00 0.00 O ATOM 0 H ASP A 47 -8.986 5.971 0.155 1.00 0.00 H new ATOM 0 HA ASP A 47 -10.532 7.367 -1.713 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.874 6.868 -1.313 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.176 5.789 -2.660 1.00 0.00 H new ATOM 710 N HIS A 48 -10.002 4.248 -2.681 1.00 0.00 N ATOM 711 CA HIS A 48 -10.540 3.163 -3.499 1.00 0.00 C ATOM 712 C HIS A 48 -11.985 2.841 -3.131 1.00 0.00 C ATOM 713 O HIS A 48 -12.852 2.757 -4.002 1.00 0.00 O ATOM 714 CB HIS A 48 -9.673 1.911 -3.351 1.00 0.00 C ATOM 715 CG HIS A 48 -8.288 2.076 -3.894 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.308 2.806 -3.253 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.718 1.610 -5.031 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.201 2.782 -3.975 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.428 2.066 -5.055 1.00 0.00 N ATOM 0 H HIS A 48 -9.097 4.043 -2.258 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.526 3.495 -4.537 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.612 1.644 -2.296 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.159 1.080 -3.862 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.193 0.993 -5.779 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.270 3.267 -3.722 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -5.750 1.880 -5.794 1.00 0.00 H new ATOM 728 N LEU A 49 -12.241 2.655 -1.840 1.00 0.00 N ATOM 729 CA LEU A 49 -13.587 2.335 -1.369 1.00 0.00 C ATOM 730 C LEU A 49 -14.602 3.362 -1.863 1.00 0.00 C ATOM 731 O LEU A 49 -15.460 3.053 -2.689 1.00 0.00 O ATOM 732 CB LEU A 49 -13.618 2.267 0.159 1.00 0.00 C ATOM 733 CG LEU A 49 -14.960 1.843 0.763 1.00 0.00 C ATOM 734 CD1 LEU A 49 -14.862 0.449 1.366 1.00 0.00 C ATOM 735 CD2 LEU A 49 -15.416 2.848 1.811 1.00 0.00 C ATOM 0 H LEU A 49 -11.539 2.720 -1.103 1.00 0.00 H new ATOM 0 HA LEU A 49 -13.858 1.360 -1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -12.850 1.568 0.492 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -13.352 3.246 0.556 1.00 0.00 H new ATOM 0 HG LEU A 49 -15.701 1.818 -0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -15.826 0.167 1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.584 -0.264 0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -14.106 0.444 2.151 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -16.371 2.530 2.229 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -14.673 2.906 2.607 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.531 3.829 1.349 1.00 0.00 H new ATOM 747 N ASN A 50 -14.497 4.585 -1.352 1.00 0.00 N ATOM 748 CA ASN A 50 -15.405 5.656 -1.742 1.00 0.00 C ATOM 749 C ASN A 50 -15.339 5.908 -3.246 1.00 0.00 C ATOM 750 O ASN A 50 -16.365 6.328 -3.821 1.00 0.00 O ATOM 751 CB ASN A 50 -15.067 6.940 -0.983 1.00 0.00 C ATOM 752 CG ASN A 50 -15.528 6.895 0.460 1.00 0.00 C ATOM 753 OD1 ASN A 50 -15.901 5.839 0.972 1.00 0.00 O ATOM 754 ND2 ASN A 50 -15.509 8.046 1.124 1.00 0.00 N ATOM 755 OXT ASN A 50 -14.261 5.684 -3.837 1.00 0.00 O ATOM 0 H ASN A 50 -13.792 4.858 -0.667 1.00 0.00 H new ATOM 0 HA ASN A 50 -16.419 5.348 -1.489 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -13.990 7.104 -1.013 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.532 7.789 -1.484 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -15.811 8.078 2.098 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.192 8.897 0.660 1.00 0.00 H new TER 762 ASN A 50