USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 293 hydrogens (31 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 8 NLE HN2 : A 8 NLE N : A 7 LEU C :(H bumps) USER MOD NoAdj-H: A 8 NLE H : A 8 NLE N : A 7 LEU C :(H bumps) USER MOD NoAdj-H: A 13 ORN HE2 : A 13 ORN NE : A 17 GLU CD :(H bumps) USER MOD NoAdj-H: A 13 ORN H : A 13 ORN N : A 12 GLY C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD Set 1.1: A 9 HIS : no HD1:sc= -2.32 K(o=-4.5,f=0.00074) USER MOD Set 1.2: A 10 ASN : amide:sc= -2.2 K(o=-4.5,f=0.00074) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.391 X(o=-0.39,f=-0.25) USER MOD Single : A 16 ASN : amide:sc= -0.796 K(o=-0.8,f=-2.9!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.499) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc=-0.00672 X(o=-0.0067,f=-0.0055) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.711 17.642 -8.090 1.00 0.00 N ATOM 2 CA SER A 1 7.081 18.217 -8.203 1.00 0.00 C ATOM 3 C SER A 1 8.063 17.117 -8.608 1.00 0.00 C ATOM 4 O SER A 1 8.793 16.593 -7.790 1.00 0.00 O ATOM 5 CB SER A 1 7.502 18.804 -6.856 1.00 0.00 C ATOM 6 OG SER A 1 8.511 19.783 -7.066 1.00 0.00 O ATOM 0 H1 SER A 1 5.042 18.389 -7.815 1.00 0.00 H new ATOM 0 H2 SER A 1 5.425 17.243 -9.007 1.00 0.00 H new ATOM 0 H3 SER A 1 5.708 16.892 -7.370 1.00 0.00 H new ATOM 0 HA SER A 1 7.083 19.003 -8.958 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.643 19.252 -6.357 1.00 0.00 H new ATOM 0 HB3 SER A 1 7.875 18.015 -6.203 1.00 0.00 H new ATOM 0 HG SER A 1 8.783 20.163 -6.204 1.00 0.00 H new ATOM 14 N VAL A 2 8.083 16.765 -9.865 1.00 0.00 N ATOM 15 CA VAL A 2 9.012 15.698 -10.339 1.00 0.00 C ATOM 16 C VAL A 2 8.999 14.519 -9.361 1.00 0.00 C ATOM 17 O VAL A 2 8.194 14.459 -8.452 1.00 0.00 O ATOM 18 CB VAL A 2 10.432 16.263 -10.453 1.00 0.00 C ATOM 19 CG1 VAL A 2 10.394 17.582 -11.225 1.00 0.00 C ATOM 20 CG2 VAL A 2 11.007 16.512 -9.055 1.00 0.00 C ATOM 0 H VAL A 2 7.492 17.173 -10.589 1.00 0.00 H new ATOM 0 HA VAL A 2 8.684 15.349 -11.318 1.00 0.00 H new ATOM 0 HB VAL A 2 11.061 15.546 -10.980 1.00 0.00 H new ATOM 0 HG11 VAL A 2 11.403 17.985 -11.307 1.00 0.00 H new ATOM 0 HG12 VAL A 2 9.991 17.408 -12.223 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.761 18.295 -10.697 1.00 0.00 H new ATOM 0 HG21 VAL A 2 12.017 16.914 -9.143 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.377 17.226 -8.525 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.037 15.574 -8.501 1.00 0.00 H new ATOM 30 N SER A 3 9.879 13.574 -9.550 1.00 0.00 N ATOM 31 CA SER A 3 9.915 12.393 -8.642 1.00 0.00 C ATOM 32 C SER A 3 10.948 12.623 -7.538 1.00 0.00 C ATOM 33 O SER A 3 11.891 13.371 -7.703 1.00 0.00 O ATOM 34 CB SER A 3 10.300 11.151 -9.445 1.00 0.00 C ATOM 35 OG SER A 3 9.127 10.411 -9.758 1.00 0.00 O ATOM 0 H SER A 3 10.575 13.569 -10.295 1.00 0.00 H new ATOM 0 HA SER A 3 8.932 12.251 -8.193 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.816 11.441 -10.360 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.991 10.533 -8.872 1.00 0.00 H new ATOM 0 HG SER A 3 9.371 9.615 -10.275 1.00 0.00 H new ATOM 41 N GLU A 4 10.782 11.978 -6.416 1.00 0.00 N ATOM 42 CA GLU A 4 11.757 12.151 -5.303 1.00 0.00 C ATOM 43 C GLU A 4 12.917 11.173 -5.497 1.00 0.00 C ATOM 44 O GLU A 4 14.072 11.551 -5.490 1.00 0.00 O ATOM 45 CB GLU A 4 11.066 11.862 -3.968 1.00 0.00 C ATOM 46 CG GLU A 4 10.791 13.177 -3.237 1.00 0.00 C ATOM 47 CD GLU A 4 10.458 12.886 -1.773 1.00 0.00 C ATOM 48 OE1 GLU A 4 11.214 12.161 -1.146 1.00 0.00 O ATOM 49 OE2 GLU A 4 9.454 13.393 -1.302 1.00 0.00 O ATOM 0 H GLU A 4 10.012 11.338 -6.222 1.00 0.00 H new ATOM 0 HA GLU A 4 12.133 13.174 -5.301 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.132 11.327 -4.139 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.695 11.217 -3.354 1.00 0.00 H new ATOM 0 HG2 GLU A 4 11.662 13.830 -3.300 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.963 13.703 -3.712 1.00 0.00 H new ATOM 56 N ILE A 5 12.616 9.915 -5.675 1.00 0.00 N ATOM 57 CA ILE A 5 13.694 8.907 -5.875 1.00 0.00 C ATOM 58 C ILE A 5 13.973 8.760 -7.371 1.00 0.00 C ATOM 59 O ILE A 5 14.156 7.670 -7.876 1.00 0.00 O ATOM 60 CB ILE A 5 13.241 7.562 -5.304 1.00 0.00 C ATOM 61 CG1 ILE A 5 12.913 7.726 -3.818 1.00 0.00 C ATOM 62 CG2 ILE A 5 14.359 6.531 -5.468 1.00 0.00 C ATOM 63 CD1 ILE A 5 11.399 7.631 -3.616 1.00 0.00 C ATOM 0 H ILE A 5 11.667 9.542 -5.690 1.00 0.00 H new ATOM 0 HA ILE A 5 14.601 9.230 -5.365 1.00 0.00 H new ATOM 0 HB ILE A 5 12.355 7.221 -5.839 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.417 6.955 -3.236 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.279 8.687 -3.458 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.034 5.574 -5.060 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.594 6.414 -6.526 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.247 6.870 -4.935 1.00 0.00 H new ATOM 0 HD11 ILE A 5 11.165 7.748 -2.558 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.906 8.419 -4.186 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.046 6.659 -3.960 1.00 0.00 H new ATOM 75 N GLN A 6 14.004 9.852 -8.083 1.00 0.00 N ATOM 76 CA GLN A 6 14.267 9.785 -9.547 1.00 0.00 C ATOM 77 C GLN A 6 15.756 10.025 -9.807 1.00 0.00 C ATOM 78 O GLN A 6 16.387 9.300 -10.551 1.00 0.00 O ATOM 79 CB GLN A 6 13.434 10.858 -10.258 1.00 0.00 C ATOM 80 CG GLN A 6 13.963 11.072 -11.678 1.00 0.00 C ATOM 81 CD GLN A 6 13.180 12.203 -12.348 1.00 0.00 C ATOM 82 OE1 GLN A 6 12.332 11.960 -13.183 1.00 0.00 O ATOM 83 NE2 GLN A 6 13.430 13.440 -12.014 1.00 0.00 N ATOM 0 H GLN A 6 13.858 10.791 -7.712 1.00 0.00 H new ATOM 0 HA GLN A 6 13.991 8.802 -9.928 1.00 0.00 H new ATOM 0 HB2 GLN A 6 12.388 10.555 -10.292 1.00 0.00 H new ATOM 0 HB3 GLN A 6 13.477 11.793 -9.700 1.00 0.00 H new ATOM 0 HG2 GLN A 6 15.025 11.318 -11.649 1.00 0.00 H new ATOM 0 HG3 GLN A 6 13.864 10.154 -12.257 1.00 0.00 H new ATOM 0 HE21 GLN A 6 14.142 13.645 -11.313 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.913 14.201 -12.454 1.00 0.00 H new ATOM 92 N LEU A 7 16.331 11.028 -9.197 1.00 0.00 N ATOM 93 CA LEU A 7 17.781 11.285 -9.419 1.00 0.00 C ATOM 94 C LEU A 7 18.594 10.157 -8.796 1.00 0.00 C ATOM 95 O LEU A 7 19.785 10.035 -9.004 1.00 0.00 O ATOM 96 CB LEU A 7 18.180 12.624 -8.797 1.00 0.00 C ATOM 97 CG LEU A 7 18.784 13.528 -9.875 1.00 0.00 C ATOM 98 CD1 LEU A 7 19.839 12.750 -10.663 1.00 0.00 C ATOM 99 CD2 LEU A 7 17.679 13.992 -10.827 1.00 0.00 C ATOM 0 H LEU A 7 15.863 11.674 -8.561 1.00 0.00 H new ATOM 0 HA LEU A 7 17.980 11.327 -10.490 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.309 13.104 -8.351 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.901 12.464 -7.995 1.00 0.00 H new ATOM 0 HG LEU A 7 19.248 14.394 -9.404 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.268 13.394 -11.430 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.626 12.417 -9.987 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.375 11.884 -11.135 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.107 14.636 -11.595 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.216 13.125 -11.297 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.926 14.547 -10.267 1.00 0.00 H new HETATM 111 N NLE A 8 17.945 9.323 -8.050 1.00 0.00 N HETATM 112 CA NLE A 8 18.641 8.173 -7.414 1.00 0.00 C HETATM 113 C NLE A 8 18.592 6.998 -8.385 1.00 0.00 C HETATM 114 O NLE A 8 19.414 6.103 -8.350 1.00 0.00 O HETATM 115 CB NLE A 8 17.922 7.793 -6.117 1.00 0.00 C HETATM 116 CG NLE A 8 18.432 8.670 -4.972 1.00 0.00 C HETATM 117 CD NLE A 8 17.321 8.848 -3.936 1.00 0.00 C HETATM 118 CE NLE A 8 17.429 10.238 -3.304 1.00 0.00 C HETATM 0 HG3 NLE A 8 19.306 8.211 -4.509 1.00 0.00 H new HETATM 0 HG2 NLE A 8 18.747 9.641 -5.355 1.00 0.00 H new HETATM 0 HE3 NLE A 8 18.399 10.342 -2.817 1.00 0.00 H new HETATM 0 HE2 NLE A 8 17.328 10.999 -4.078 1.00 0.00 H new HETATM 0 HE1 NLE A 8 16.637 10.365 -2.566 1.00 0.00 H new HETATM 0 HD3 NLE A 8 16.346 8.727 -4.408 1.00 0.00 H new HETATM 0 HD2 NLE A 8 17.400 8.080 -3.167 1.00 0.00 H new HETATM 0 HB3 NLE A 8 16.846 7.921 -6.235 1.00 0.00 H new HETATM 0 HB2 NLE A 8 18.095 6.741 -5.888 1.00 0.00 H new HETATM 0 HA NLE A 8 19.674 8.434 -7.183 1.00 0.00 H new ATOM 130 N HIS A 9 17.623 7.008 -9.259 1.00 0.00 N ATOM 131 CA HIS A 9 17.489 5.914 -10.253 1.00 0.00 C ATOM 132 C HIS A 9 18.692 5.962 -11.207 1.00 0.00 C ATOM 133 O HIS A 9 19.016 4.995 -11.867 1.00 0.00 O ATOM 134 CB HIS A 9 16.150 6.102 -11.006 1.00 0.00 C ATOM 135 CG HIS A 9 16.370 6.449 -12.458 1.00 0.00 C ATOM 136 ND1 HIS A 9 16.451 5.480 -13.447 1.00 0.00 N ATOM 137 CD2 HIS A 9 16.524 7.653 -13.099 1.00 0.00 C ATOM 138 CE1 HIS A 9 16.644 6.113 -14.619 1.00 0.00 C ATOM 139 NE2 HIS A 9 16.696 7.438 -14.464 1.00 0.00 N ATOM 0 H HIS A 9 16.913 7.737 -9.325 1.00 0.00 H new ATOM 0 HA HIS A 9 17.480 4.936 -9.772 1.00 0.00 H new ATOM 0 HB2 HIS A 9 15.561 5.187 -10.936 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.571 6.891 -10.527 1.00 0.00 H new ATOM 0 HD2 HIS A 9 16.513 8.620 -12.618 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.745 5.610 -15.569 1.00 0.00 H new ATOM 0 HE2 HIS A 9 16.832 8.142 -15.190 1.00 0.00 H new ATOM 147 N ASN A 10 19.354 7.086 -11.279 1.00 0.00 N ATOM 148 CA ASN A 10 20.533 7.205 -12.183 1.00 0.00 C ATOM 149 C ASN A 10 21.778 6.660 -11.479 1.00 0.00 C ATOM 150 O ASN A 10 22.616 6.023 -12.086 1.00 0.00 O ATOM 151 CB ASN A 10 20.753 8.677 -12.540 1.00 0.00 C ATOM 152 CG ASN A 10 19.513 9.222 -13.251 1.00 0.00 C ATOM 153 OD1 ASN A 10 19.459 9.254 -14.465 1.00 0.00 O ATOM 154 ND2 ASN A 10 18.508 9.657 -12.542 1.00 0.00 N ATOM 0 H ASN A 10 19.128 7.928 -10.749 1.00 0.00 H new ATOM 0 HA ASN A 10 20.352 6.631 -13.092 1.00 0.00 H new ATOM 0 HB2 ASN A 10 20.951 9.255 -11.637 1.00 0.00 H new ATOM 0 HB3 ASN A 10 21.628 8.779 -13.182 1.00 0.00 H new ATOM 0 HD21 ASN A 10 17.677 10.024 -13.006 1.00 0.00 H new ATOM 0 HD22 ASN A 10 18.553 9.630 -11.523 1.00 0.00 H new ATOM 161 N LEU A 11 21.911 6.905 -10.204 1.00 0.00 N ATOM 162 CA LEU A 11 23.105 6.399 -9.470 1.00 0.00 C ATOM 163 C LEU A 11 23.273 4.903 -9.743 1.00 0.00 C ATOM 164 O LEU A 11 24.350 4.437 -10.061 1.00 0.00 O ATOM 165 CB LEU A 11 22.919 6.624 -7.967 1.00 0.00 C ATOM 166 CG LEU A 11 24.263 6.991 -7.336 1.00 0.00 C ATOM 167 CD1 LEU A 11 25.317 5.960 -7.742 1.00 0.00 C ATOM 168 CD2 LEU A 11 24.693 8.376 -7.823 1.00 0.00 C ATOM 0 H LEU A 11 21.245 7.433 -9.640 1.00 0.00 H new ATOM 0 HA LEU A 11 23.992 6.935 -9.809 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.195 7.420 -7.795 1.00 0.00 H new ATOM 0 HB3 LEU A 11 22.520 5.723 -7.500 1.00 0.00 H new ATOM 0 HG LEU A 11 24.163 7.001 -6.251 1.00 0.00 H new ATOM 0 HD11 LEU A 11 26.275 6.222 -7.292 1.00 0.00 H new ATOM 0 HD12 LEU A 11 25.012 4.972 -7.396 1.00 0.00 H new ATOM 0 HD13 LEU A 11 25.417 5.950 -8.827 1.00 0.00 H new ATOM 0 HD21 LEU A 11 25.651 8.638 -7.374 1.00 0.00 H new ATOM 0 HD22 LEU A 11 24.792 8.365 -8.908 1.00 0.00 H new ATOM 0 HD23 LEU A 11 23.943 9.112 -7.534 1.00 0.00 H new ATOM 180 N GLY A 12 22.217 4.147 -9.623 1.00 0.00 N ATOM 181 CA GLY A 12 22.317 2.682 -9.876 1.00 0.00 C ATOM 182 C GLY A 12 22.500 1.946 -8.548 1.00 0.00 C ATOM 183 O GLY A 12 22.901 0.801 -8.520 1.00 0.00 O ATOM 0 H GLY A 12 21.289 4.480 -9.361 1.00 0.00 H new ATOM 0 HA2 GLY A 12 21.418 2.327 -10.380 1.00 0.00 H new ATOM 0 HA3 GLY A 12 23.157 2.473 -10.538 1.00 0.00 H new HETATM 187 N ORN A 13 22.209 2.605 -7.454 1.00 0.00 N HETATM 188 CA ORN A 13 22.355 1.971 -6.105 1.00 0.00 C HETATM 189 CB ORN A 13 21.983 0.486 -6.165 1.00 0.00 C HETATM 190 CG ORN A 13 21.855 -0.060 -4.742 1.00 0.00 C HETATM 191 CD ORN A 13 22.161 -1.560 -4.744 1.00 0.00 C HETATM 192 NE ORN A 13 23.352 -1.830 -3.887 1.00 0.00 N HETATM 193 C ORN A 13 23.797 2.106 -5.612 1.00 0.00 C HETATM 194 O ORN A 13 24.041 2.221 -4.428 1.00 0.00 O HETATM 0 HG3 ORN A 13 22.543 0.462 -4.077 1.00 0.00 H new HETATM 0 HG2 ORN A 13 20.849 0.117 -4.362 1.00 0.00 H new HETATM 0 HE1 ORN A 13 23.823 -1.060 -3.412 1.00 0.00 H new HETATM 0 HD3 ORN A 13 21.300 -2.117 -4.374 1.00 0.00 H new HETATM 0 HD2 ORN A 13 22.348 -1.902 -5.762 1.00 0.00 H new HETATM 0 HB3 ORN A 13 21.044 0.356 -6.703 1.00 0.00 H new HETATM 0 HB2 ORN A 13 22.744 -0.070 -6.713 1.00 0.00 H new HETATM 0 HA ORN A 13 21.683 2.482 -5.416 1.00 0.00 H new HETATM 0 H2 ORN A 13 22.421 3.595 -7.578 1.00 0.00 H new ATOM 204 N HIS A 14 24.754 2.076 -6.501 1.00 0.00 N ATOM 205 CA HIS A 14 26.168 2.186 -6.072 1.00 0.00 C ATOM 206 C HIS A 14 26.617 0.830 -5.538 1.00 0.00 C ATOM 207 O HIS A 14 25.850 0.096 -4.948 1.00 0.00 O ATOM 208 CB HIS A 14 26.303 3.249 -4.979 1.00 0.00 C ATOM 209 CG HIS A 14 27.675 3.862 -5.038 1.00 0.00 C ATOM 210 ND1 HIS A 14 28.263 4.464 -3.937 1.00 0.00 N ATOM 211 CD2 HIS A 14 28.589 3.972 -6.057 1.00 0.00 C ATOM 212 CE1 HIS A 14 29.477 4.904 -4.314 1.00 0.00 C ATOM 213 NE2 HIS A 14 29.726 4.630 -5.598 1.00 0.00 N ATOM 0 H HIS A 14 24.612 1.980 -7.506 1.00 0.00 H new ATOM 0 HA HIS A 14 26.791 2.479 -6.917 1.00 0.00 H new ATOM 0 HB2 HIS A 14 25.543 4.020 -5.111 1.00 0.00 H new ATOM 0 HB3 HIS A 14 26.136 2.801 -3.999 1.00 0.00 H new ATOM 0 HD2 HIS A 14 28.447 3.604 -7.062 1.00 0.00 H new ATOM 0 HE1 HIS A 14 30.166 5.416 -3.659 1.00 0.00 H new ATOM 0 HE2 HIS A 14 30.568 4.855 -6.128 1.00 0.00 H new ATOM 221 N LEU A 15 27.851 0.490 -5.754 1.00 0.00 N ATOM 222 CA LEU A 15 28.366 -0.829 -5.275 1.00 0.00 C ATOM 223 C LEU A 15 28.749 -0.748 -3.794 1.00 0.00 C ATOM 224 O LEU A 15 29.574 -1.502 -3.317 1.00 0.00 O ATOM 225 CB LEU A 15 29.595 -1.220 -6.095 1.00 0.00 C ATOM 226 CG LEU A 15 29.456 -0.670 -7.515 1.00 0.00 C ATOM 227 CD1 LEU A 15 30.508 -1.314 -8.415 1.00 0.00 C ATOM 228 CD2 LEU A 15 28.057 -0.992 -8.048 1.00 0.00 C ATOM 0 H LEU A 15 28.534 1.068 -6.244 1.00 0.00 H new ATOM 0 HA LEU A 15 27.584 -1.578 -5.396 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.498 -0.826 -5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.697 -2.305 -6.122 1.00 0.00 H new ATOM 0 HG LEU A 15 29.602 0.410 -7.505 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.410 -0.922 -9.427 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.503 -1.086 -8.033 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.364 -2.394 -8.428 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.954 -0.601 -9.060 1.00 0.00 H new ATOM 0 HD22 LEU A 15 27.912 -2.072 -8.060 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.308 -0.532 -7.404 1.00 0.00 H new ATOM 240 N ASN A 16 28.154 0.148 -3.062 1.00 0.00 N ATOM 241 CA ASN A 16 28.480 0.263 -1.614 1.00 0.00 C ATOM 242 C ASN A 16 27.777 -0.863 -0.852 1.00 0.00 C ATOM 243 O ASN A 16 28.142 -1.200 0.257 1.00 0.00 O ATOM 244 CB ASN A 16 27.998 1.615 -1.086 1.00 0.00 C ATOM 245 CG ASN A 16 28.239 1.689 0.423 1.00 0.00 C ATOM 246 OD1 ASN A 16 29.099 1.008 0.946 1.00 0.00 O ATOM 247 ND2 ASN A 16 27.512 2.493 1.150 1.00 0.00 N ATOM 0 H ASN A 16 27.455 0.807 -3.403 1.00 0.00 H new ATOM 0 HA ASN A 16 29.558 0.186 -1.473 1.00 0.00 H new ATOM 0 HB2 ASN A 16 28.527 2.424 -1.590 1.00 0.00 H new ATOM 0 HB3 ASN A 16 26.938 1.745 -1.302 1.00 0.00 H new ATOM 0 HD21 ASN A 16 27.666 2.550 2.157 1.00 0.00 H new ATOM 0 HD22 ASN A 16 26.790 3.065 0.711 1.00 0.00 H new ATOM 254 N GLU A 17 26.766 -1.444 -1.441 1.00 0.00 N ATOM 255 CA GLU A 17 26.034 -2.548 -0.755 1.00 0.00 C ATOM 256 C GLU A 17 26.934 -3.785 -0.665 1.00 0.00 C ATOM 257 O GLU A 17 26.861 -4.547 0.279 1.00 0.00 O ATOM 258 CB GLU A 17 24.763 -2.888 -1.540 1.00 0.00 C ATOM 259 CG GLU A 17 25.121 -3.236 -2.989 1.00 0.00 C ATOM 260 CD GLU A 17 23.899 -3.016 -3.886 1.00 0.00 C ATOM 261 OE1 GLU A 17 23.456 -3.914 -4.575 1.00 0.00 O ATOM 0 H GLU A 17 26.415 -1.202 -2.368 1.00 0.00 H new ATOM 0 HA GLU A 17 25.760 -2.230 0.251 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.250 -3.728 -1.072 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.075 -2.042 -1.519 1.00 0.00 H new ATOM 0 HG2 GLU A 17 25.951 -2.616 -3.328 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.451 -4.273 -3.054 1.00 0.00 H new HETATM 268 N NLE A 18 27.784 -3.990 -1.635 1.00 0.00 N HETATM 269 CA NLE A 18 28.689 -5.176 -1.597 1.00 0.00 C HETATM 270 C NLE A 18 30.135 -4.707 -1.443 1.00 0.00 C HETATM 271 O NLE A 18 31.069 -5.414 -1.768 1.00 0.00 O HETATM 272 CB NLE A 18 28.545 -5.973 -2.894 1.00 0.00 C HETATM 273 CG NLE A 18 28.758 -7.460 -2.606 1.00 0.00 C HETATM 274 CD NLE A 18 27.617 -8.269 -3.226 1.00 0.00 C HETATM 275 CE NLE A 18 28.012 -9.745 -3.290 1.00 0.00 C HETATM 0 HG3 NLE A 18 29.714 -7.787 -3.015 1.00 0.00 H new HETATM 0 HG2 NLE A 18 28.796 -7.631 -1.530 1.00 0.00 H new HETATM 0 HE3 NLE A 18 28.908 -9.856 -3.901 1.00 0.00 H new HETATM 0 HE2 NLE A 18 28.211 -10.112 -2.283 1.00 0.00 H new HETATM 0 HE1 NLE A 18 27.199 -10.321 -3.732 1.00 0.00 H new HETATM 0 HD3 NLE A 18 26.710 -8.150 -2.634 1.00 0.00 H new HETATM 0 HD2 NLE A 18 27.396 -7.897 -4.227 1.00 0.00 H new HETATM 0 HB3 NLE A 18 27.556 -5.813 -3.324 1.00 0.00 H new HETATM 0 HB2 NLE A 18 29.272 -5.626 -3.629 1.00 0.00 H new HETATM 0 HA NLE A 18 28.420 -5.810 -0.752 1.00 0.00 H new ATOM 287 N GLU A 19 30.328 -3.521 -0.938 1.00 0.00 N ATOM 288 CA GLU A 19 31.713 -3.007 -0.749 1.00 0.00 C ATOM 289 C GLU A 19 32.178 -3.357 0.664 1.00 0.00 C ATOM 290 O GLU A 19 33.355 -3.366 0.960 1.00 0.00 O ATOM 291 CB GLU A 19 31.731 -1.490 -0.936 1.00 0.00 C ATOM 292 CG GLU A 19 32.916 -1.098 -1.821 1.00 0.00 C ATOM 293 CD GLU A 19 32.796 -1.800 -3.175 1.00 0.00 C ATOM 294 OE1 GLU A 19 31.882 -1.470 -3.913 1.00 0.00 O ATOM 295 OE2 GLU A 19 33.620 -2.657 -3.452 1.00 0.00 O ATOM 0 H GLU A 19 29.586 -2.885 -0.648 1.00 0.00 H new ATOM 0 HA GLU A 19 32.379 -3.461 -1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 19 30.798 -1.158 -1.392 1.00 0.00 H new ATOM 0 HB3 GLU A 19 31.807 -0.995 0.032 1.00 0.00 H new ATOM 0 HG2 GLU A 19 32.938 -0.017 -1.960 1.00 0.00 H new ATOM 0 HG3 GLU A 19 33.852 -1.376 -1.337 1.00 0.00 H new ATOM 302 N ARG A 20 31.255 -3.657 1.537 1.00 0.00 N ATOM 303 CA ARG A 20 31.634 -4.023 2.928 1.00 0.00 C ATOM 304 C ARG A 20 31.980 -5.500 2.964 1.00 0.00 C ATOM 305 O ARG A 20 32.980 -5.871 3.512 1.00 0.00 O ATOM 306 CB ARG A 20 30.472 -3.721 3.876 1.00 0.00 C ATOM 307 CG ARG A 20 29.834 -2.386 3.484 1.00 0.00 C ATOM 308 CD ARG A 20 28.789 -1.989 4.528 1.00 0.00 C ATOM 309 NE ARG A 20 28.859 -0.519 4.762 1.00 0.00 N ATOM 310 CZ ARG A 20 27.856 0.246 4.428 1.00 0.00 C ATOM 311 NH1 ARG A 20 27.171 -0.009 3.348 1.00 0.00 N ATOM 312 NH2 ARG A 20 27.539 1.268 5.175 1.00 0.00 N ATOM 0 H ARG A 20 30.253 -3.664 1.345 1.00 0.00 H new ATOM 0 HA ARG A 20 32.498 -3.441 3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 20 29.731 -4.519 3.828 1.00 0.00 H new ATOM 0 HB3 ARG A 20 30.829 -3.679 4.905 1.00 0.00 H new ATOM 0 HG2 ARG A 20 30.600 -1.614 3.410 1.00 0.00 H new ATOM 0 HG3 ARG A 20 29.368 -2.469 2.502 1.00 0.00 H new ATOM 0 HD2 ARG A 20 27.792 -2.267 4.185 1.00 0.00 H new ATOM 0 HD3 ARG A 20 28.967 -2.526 5.460 1.00 0.00 H new ATOM 0 HE ARG A 20 29.693 -0.110 5.184 1.00 0.00 H new ATOM 0 HH11 ARG A 20 27.419 -0.807 2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 20 26.387 0.590 3.088 1.00 0.00 H new ATOM 0 HH21 ARG A 20 28.075 1.468 6.019 1.00 0.00 H new ATOM 0 HH22 ARG A 20 26.755 1.866 4.915 1.00 0.00 H new ATOM 326 N VAL A 21 31.216 -6.357 2.342 1.00 0.00 N ATOM 327 CA VAL A 21 31.615 -7.798 2.344 1.00 0.00 C ATOM 328 C VAL A 21 33.119 -7.848 2.051 1.00 0.00 C ATOM 329 O VAL A 21 33.832 -8.733 2.482 1.00 0.00 O ATOM 330 CB VAL A 21 30.829 -8.558 1.271 1.00 0.00 C ATOM 331 CG1 VAL A 21 29.330 -8.394 1.524 1.00 0.00 C ATOM 332 CG2 VAL A 21 31.173 -7.996 -0.111 1.00 0.00 C ATOM 0 H VAL A 21 30.354 -6.133 1.844 1.00 0.00 H new ATOM 0 HA VAL A 21 31.399 -8.266 3.304 1.00 0.00 H new ATOM 0 HB VAL A 21 31.093 -9.615 1.311 1.00 0.00 H new ATOM 0 HG11 VAL A 21 28.771 -8.935 0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 21 29.081 -8.793 2.507 1.00 0.00 H new ATOM 0 HG13 VAL A 21 29.068 -7.337 1.485 1.00 0.00 H new ATOM 0 HG21 VAL A 21 30.613 -8.537 -0.874 1.00 0.00 H new ATOM 0 HG22 VAL A 21 30.910 -6.939 -0.150 1.00 0.00 H new ATOM 0 HG23 VAL A 21 32.241 -8.111 -0.295 1.00 0.00 H new ATOM 342 N GLU A 22 33.599 -6.842 1.365 1.00 0.00 N ATOM 343 CA GLU A 22 35.047 -6.727 1.071 1.00 0.00 C ATOM 344 C GLU A 22 35.770 -6.401 2.372 1.00 0.00 C ATOM 345 O GLU A 22 36.581 -7.152 2.875 1.00 0.00 O ATOM 346 CB GLU A 22 35.250 -5.549 0.087 1.00 0.00 C ATOM 347 CG GLU A 22 36.406 -4.620 0.538 1.00 0.00 C ATOM 348 CD GLU A 22 37.022 -3.935 -0.684 1.00 0.00 C ATOM 349 OE1 GLU A 22 37.774 -4.589 -1.389 1.00 0.00 O ATOM 350 OE2 GLU A 22 36.732 -2.769 -0.895 1.00 0.00 O ATOM 0 H GLU A 22 33.030 -6.082 0.991 1.00 0.00 H new ATOM 0 HA GLU A 22 35.430 -7.653 0.641 1.00 0.00 H new ATOM 0 HB2 GLU A 22 35.463 -5.939 -0.908 1.00 0.00 H new ATOM 0 HB3 GLU A 22 34.328 -4.973 0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 22 36.033 -3.872 1.237 1.00 0.00 H new ATOM 0 HG3 GLU A 22 37.166 -5.198 1.065 1.00 0.00 H new ATOM 357 N TRP A 23 35.493 -5.233 2.874 1.00 0.00 N ATOM 358 CA TRP A 23 36.157 -4.757 4.096 1.00 0.00 C ATOM 359 C TRP A 23 35.795 -5.689 5.246 1.00 0.00 C ATOM 360 O TRP A 23 36.662 -6.234 5.897 1.00 0.00 O ATOM 361 CB TRP A 23 35.772 -3.273 4.283 1.00 0.00 C ATOM 362 CG TRP A 23 34.578 -3.023 5.153 1.00 0.00 C ATOM 363 CD1 TRP A 23 33.495 -2.313 4.778 1.00 0.00 C ATOM 364 CD2 TRP A 23 34.363 -3.386 6.529 1.00 0.00 C ATOM 365 NE1 TRP A 23 32.626 -2.215 5.852 1.00 0.00 N ATOM 366 CE2 TRP A 23 33.124 -2.861 6.963 1.00 0.00 C ATOM 367 CE3 TRP A 23 35.124 -4.112 7.420 1.00 0.00 C ATOM 368 CZ2 TRP A 23 32.667 -3.054 8.269 1.00 0.00 C ATOM 369 CZ3 TRP A 23 34.682 -4.323 8.738 1.00 0.00 C ATOM 370 CH2 TRP A 23 33.454 -3.789 9.164 1.00 0.00 C ATOM 0 H TRP A 23 34.819 -4.581 2.474 1.00 0.00 H new ATOM 0 HA TRP A 23 37.245 -4.786 4.044 1.00 0.00 H new ATOM 0 HB2 TRP A 23 36.626 -2.744 4.707 1.00 0.00 H new ATOM 0 HB3 TRP A 23 35.583 -2.838 3.302 1.00 0.00 H new ATOM 0 HD1 TRP A 23 33.331 -1.889 3.798 1.00 0.00 H new ATOM 0 HE1 TRP A 23 31.731 -1.727 5.824 1.00 0.00 H new ATOM 0 HE3 TRP A 23 36.071 -4.523 7.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 31.720 -2.642 8.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 35.287 -4.897 9.424 1.00 0.00 H new ATOM 0 HH2 TRP A 23 33.118 -3.945 10.179 1.00 0.00 H new ATOM 381 N LEU A 24 34.538 -5.905 5.468 1.00 0.00 N ATOM 382 CA LEU A 24 34.085 -6.851 6.531 1.00 0.00 C ATOM 383 C LEU A 24 35.093 -8.000 6.677 1.00 0.00 C ATOM 384 O LEU A 24 35.335 -8.493 7.761 1.00 0.00 O ATOM 385 CB LEU A 24 32.744 -7.436 6.082 1.00 0.00 C ATOM 386 CG LEU A 24 31.599 -6.852 6.903 1.00 0.00 C ATOM 387 CD1 LEU A 24 31.749 -5.338 6.959 1.00 0.00 C ATOM 388 CD2 LEU A 24 30.268 -7.197 6.234 1.00 0.00 C ATOM 0 H LEU A 24 33.782 -5.459 4.949 1.00 0.00 H new ATOM 0 HA LEU A 24 33.997 -6.330 7.485 1.00 0.00 H new ATOM 0 HB2 LEU A 24 32.585 -7.224 5.025 1.00 0.00 H new ATOM 0 HB3 LEU A 24 32.760 -8.520 6.191 1.00 0.00 H new ATOM 0 HG LEU A 24 31.622 -7.266 7.911 1.00 0.00 H new ATOM 0 HD11 LEU A 24 30.934 -4.913 7.544 1.00 0.00 H new ATOM 0 HD12 LEU A 24 32.701 -5.084 7.425 1.00 0.00 H new ATOM 0 HD13 LEU A 24 31.720 -4.932 5.948 1.00 0.00 H new ATOM 0 HD21 LEU A 24 29.448 -6.781 6.819 1.00 0.00 H new ATOM 0 HD22 LEU A 24 30.246 -6.777 5.229 1.00 0.00 H new ATOM 0 HD23 LEU A 24 30.159 -8.280 6.177 1.00 0.00 H new ATOM 400 N ARG A 25 35.677 -8.430 5.589 1.00 0.00 N ATOM 401 CA ARG A 25 36.666 -9.548 5.654 1.00 0.00 C ATOM 402 C ARG A 25 37.880 -9.117 6.479 1.00 0.00 C ATOM 403 O ARG A 25 38.255 -9.766 7.436 1.00 0.00 O ATOM 404 CB ARG A 25 37.116 -9.907 4.235 1.00 0.00 C ATOM 405 CG ARG A 25 38.283 -10.894 4.302 1.00 0.00 C ATOM 406 CD ARG A 25 38.142 -11.930 3.184 1.00 0.00 C ATOM 407 NE ARG A 25 39.471 -12.161 2.551 1.00 0.00 N ATOM 408 CZ ARG A 25 40.468 -12.599 3.270 1.00 0.00 C ATOM 409 NH1 ARG A 25 41.234 -11.756 3.905 1.00 0.00 N ATOM 410 NH2 ARG A 25 40.698 -13.881 3.353 1.00 0.00 N ATOM 0 H ARG A 25 35.511 -8.054 4.655 1.00 0.00 H new ATOM 0 HA ARG A 25 36.202 -10.415 6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 25 36.287 -10.345 3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 25 37.418 -9.007 3.699 1.00 0.00 H new ATOM 0 HG2 ARG A 25 39.229 -10.362 4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 25 38.298 -11.390 5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 25 37.752 -12.865 3.587 1.00 0.00 H new ATOM 0 HD3 ARG A 25 37.428 -11.581 2.438 1.00 0.00 H new ATOM 0 HE ARG A 25 39.601 -11.977 1.556 1.00 0.00 H new ATOM 0 HH11 ARG A 25 41.054 -10.754 3.840 1.00 0.00 H new ATOM 0 HH12 ARG A 25 42.013 -12.098 4.467 1.00 0.00 H new ATOM 0 HH21 ARG A 25 40.099 -14.540 2.856 1.00 0.00 H new ATOM 0 HH22 ARG A 25 41.477 -14.224 3.915 1.00 0.00 H new ATOM 424 N LYS A 26 38.499 -8.027 6.114 1.00 0.00 N ATOM 425 CA LYS A 26 39.692 -7.551 6.872 1.00 0.00 C ATOM 426 C LYS A 26 39.255 -6.897 8.190 1.00 0.00 C ATOM 427 O LYS A 26 40.060 -6.334 8.905 1.00 0.00 O ATOM 428 CB LYS A 26 40.451 -6.528 6.024 1.00 0.00 C ATOM 429 CG LYS A 26 41.514 -7.245 5.189 1.00 0.00 C ATOM 430 CD LYS A 26 40.960 -7.534 3.791 1.00 0.00 C ATOM 431 CE LYS A 26 42.006 -8.292 2.973 1.00 0.00 C ATOM 432 NZ LYS A 26 41.339 -8.998 1.843 1.00 0.00 N ATOM 0 H LYS A 26 38.229 -7.444 5.322 1.00 0.00 H new ATOM 0 HA LYS A 26 40.337 -8.401 7.095 1.00 0.00 H new ATOM 0 HB2 LYS A 26 39.759 -5.996 5.372 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.920 -5.783 6.667 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.410 -6.629 5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 26 41.806 -8.176 5.675 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.045 -8.122 3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 26 40.699 -6.601 3.292 1.00 0.00 H new ATOM 0 HE2 LYS A 26 42.756 -7.599 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 26 42.528 -9.009 3.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.051 -9.513 1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.640 -9.670 2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 40.860 -8.304 1.234 1.00 0.00 H new ATOM 446 N LYS A 27 37.990 -6.965 8.519 1.00 0.00 N ATOM 447 CA LYS A 27 37.510 -6.348 9.790 1.00 0.00 C ATOM 448 C LYS A 27 38.506 -6.644 10.915 1.00 0.00 C ATOM 449 O LYS A 27 38.989 -5.749 11.579 1.00 0.00 O ATOM 450 CB LYS A 27 36.141 -6.928 10.154 1.00 0.00 C ATOM 451 CG LYS A 27 35.593 -6.205 11.387 1.00 0.00 C ATOM 452 CD LYS A 27 35.790 -7.083 12.626 1.00 0.00 C ATOM 453 CE LYS A 27 34.822 -6.642 13.726 1.00 0.00 C ATOM 454 NZ LYS A 27 34.794 -5.154 13.800 1.00 0.00 N ATOM 0 H LYS A 27 37.269 -7.422 7.961 1.00 0.00 H new ATOM 0 HA LYS A 27 37.425 -5.269 9.658 1.00 0.00 H new ATOM 0 HB2 LYS A 27 35.452 -6.815 9.317 1.00 0.00 H new ATOM 0 HB3 LYS A 27 36.228 -7.996 10.354 1.00 0.00 H new ATOM 0 HG2 LYS A 27 36.104 -5.252 11.519 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.535 -5.983 11.251 1.00 0.00 H new ATOM 0 HD2 LYS A 27 35.618 -8.129 12.374 1.00 0.00 H new ATOM 0 HD3 LYS A 27 36.818 -7.005 12.980 1.00 0.00 H new ATOM 0 HE2 LYS A 27 33.822 -7.025 13.520 1.00 0.00 H new ATOM 0 HE3 LYS A 27 35.131 -7.058 14.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 34.394 -4.859 14.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 35.762 -4.784 13.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 34.207 -4.779 13.028 1.00 0.00 H new ATOM 468 N LEU A 28 38.820 -7.892 11.133 1.00 0.00 N ATOM 469 CA LEU A 28 39.788 -8.236 12.213 1.00 0.00 C ATOM 470 C LEU A 28 41.147 -7.620 11.884 1.00 0.00 C ATOM 471 O LEU A 28 41.856 -7.153 12.753 1.00 0.00 O ATOM 472 CB LEU A 28 39.931 -9.756 12.312 1.00 0.00 C ATOM 473 CG LEU A 28 38.738 -10.334 13.073 1.00 0.00 C ATOM 474 CD1 LEU A 28 37.959 -11.277 12.156 1.00 0.00 C ATOM 475 CD2 LEU A 28 39.241 -11.108 14.293 1.00 0.00 C ATOM 0 H LEU A 28 38.449 -8.686 10.611 1.00 0.00 H new ATOM 0 HA LEU A 28 39.426 -7.845 13.164 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.985 -10.192 11.315 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.860 -10.012 12.822 1.00 0.00 H new ATOM 0 HG LEU A 28 38.086 -9.524 13.400 1.00 0.00 H new ATOM 0 HD11 LEU A 28 37.108 -11.690 12.697 1.00 0.00 H new ATOM 0 HD12 LEU A 28 37.603 -10.726 11.286 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.610 -12.088 11.830 1.00 0.00 H new ATOM 0 HD21 LEU A 28 38.392 -11.521 14.837 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.892 -11.919 13.966 1.00 0.00 H new ATOM 0 HD23 LEU A 28 39.798 -10.436 14.946 1.00 0.00 H new ATOM 487 N GLN A 29 41.515 -7.612 10.631 1.00 0.00 N ATOM 488 CA GLN A 29 42.827 -7.023 10.244 1.00 0.00 C ATOM 489 C GLN A 29 42.651 -5.527 9.980 1.00 0.00 C ATOM 490 O GLN A 29 43.226 -4.976 9.063 1.00 0.00 O ATOM 491 CB GLN A 29 43.342 -7.710 8.978 1.00 0.00 C ATOM 492 CG GLN A 29 44.736 -8.284 9.242 1.00 0.00 C ATOM 493 CD GLN A 29 45.459 -8.501 7.912 1.00 0.00 C ATOM 494 OE1 GLN A 29 46.195 -7.645 7.461 1.00 0.00 O ATOM 495 NE2 GLN A 29 45.281 -9.617 7.261 1.00 0.00 N ATOM 0 H GLN A 29 40.963 -7.988 9.860 1.00 0.00 H new ATOM 0 HA GLN A 29 43.545 -7.169 11.051 1.00 0.00 H new ATOM 0 HB2 GLN A 29 42.660 -8.506 8.680 1.00 0.00 H new ATOM 0 HB3 GLN A 29 43.380 -6.997 8.154 1.00 0.00 H new ATOM 0 HG2 GLN A 29 45.308 -7.603 9.872 1.00 0.00 H new ATOM 0 HG3 GLN A 29 44.656 -9.227 9.783 1.00 0.00 H new ATOM 0 HE21 GLN A 29 44.663 -10.335 7.639 1.00 0.00 H new ATOM 0 HE22 GLN A 29 45.759 -9.772 6.373 1.00 0.00 H new ATOM 504 N ASP A 30 41.860 -4.868 10.781 1.00 0.00 N ATOM 505 CA ASP A 30 41.643 -3.408 10.586 1.00 0.00 C ATOM 506 C ASP A 30 41.764 -2.703 11.937 1.00 0.00 C ATOM 507 O ASP A 30 41.330 -1.581 12.106 1.00 0.00 O ATOM 508 CB ASP A 30 40.247 -3.173 10.005 1.00 0.00 C ATOM 509 CG ASP A 30 40.175 -1.770 9.400 1.00 0.00 C ATOM 510 OD1 ASP A 30 40.893 -1.521 8.445 1.00 0.00 O ATOM 511 OD2 ASP A 30 39.405 -0.968 9.902 1.00 0.00 O ATOM 0 H ASP A 30 41.353 -5.280 11.565 1.00 0.00 H new ATOM 0 HA ASP A 30 42.389 -3.011 9.897 1.00 0.00 H new ATOM 0 HB2 ASP A 30 40.028 -3.921 9.243 1.00 0.00 H new ATOM 0 HB3 ASP A 30 39.494 -3.283 10.785 1.00 0.00 H new ATOM 516 N VAL A 31 42.354 -3.356 12.900 1.00 0.00 N ATOM 517 CA VAL A 31 42.509 -2.730 14.242 1.00 0.00 C ATOM 518 C VAL A 31 43.922 -2.163 14.372 1.00 0.00 C ATOM 519 O VAL A 31 44.822 -2.819 14.857 1.00 0.00 O ATOM 520 CB VAL A 31 42.281 -3.784 15.326 1.00 0.00 C ATOM 521 CG1 VAL A 31 42.635 -3.195 16.692 1.00 0.00 C ATOM 522 CG2 VAL A 31 40.811 -4.209 15.319 1.00 0.00 C ATOM 0 H VAL A 31 42.736 -4.298 12.815 1.00 0.00 H new ATOM 0 HA VAL A 31 41.780 -1.928 14.358 1.00 0.00 H new ATOM 0 HB VAL A 31 42.912 -4.651 15.130 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.473 -3.946 17.465 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.681 -2.890 16.697 1.00 0.00 H new ATOM 0 HG13 VAL A 31 42.004 -2.329 16.889 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.646 -4.961 16.091 1.00 0.00 H new ATOM 0 HG22 VAL A 31 40.181 -3.342 15.516 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.558 -4.628 14.345 1.00 0.00 H new ATOM 532 N HIS A 32 44.123 -0.951 13.939 1.00 0.00 N ATOM 533 CA HIS A 32 45.480 -0.343 14.033 1.00 0.00 C ATOM 534 C HIS A 32 46.429 -1.075 13.081 1.00 0.00 C ATOM 535 O HIS A 32 47.344 -1.755 13.501 1.00 0.00 O ATOM 536 CB HIS A 32 45.997 -0.471 15.467 1.00 0.00 C ATOM 537 CG HIS A 32 46.454 0.875 15.958 1.00 0.00 C ATOM 538 ND1 HIS A 32 47.775 1.128 16.297 1.00 0.00 N ATOM 539 CD2 HIS A 32 45.781 2.053 16.172 1.00 0.00 C ATOM 540 CE1 HIS A 32 47.853 2.412 16.693 1.00 0.00 C ATOM 541 NE2 HIS A 32 46.666 3.021 16.636 1.00 0.00 N ATOM 0 H HIS A 32 43.407 -0.354 13.524 1.00 0.00 H new ATOM 0 HA HIS A 32 45.429 0.711 13.759 1.00 0.00 H new ATOM 0 HB2 HIS A 32 45.211 -0.858 16.115 1.00 0.00 H new ATOM 0 HB3 HIS A 32 46.821 -1.183 15.505 1.00 0.00 H new ATOM 0 HD2 HIS A 32 44.725 2.205 16.005 1.00 0.00 H new ATOM 0 HE1 HIS A 32 48.765 2.891 17.017 1.00 0.00 H new ATOM 0 HE2 HIS A 32 46.454 3.988 16.880 1.00 0.00 H new ATOM 549 N ASN A 33 46.216 -0.942 11.800 1.00 0.00 N ATOM 550 CA ASN A 33 47.104 -1.631 10.820 1.00 0.00 C ATOM 551 C ASN A 33 48.563 -1.471 11.250 1.00 0.00 C ATOM 552 O ASN A 33 49.397 -2.311 10.977 1.00 0.00 O ATOM 553 CB ASN A 33 46.911 -1.010 9.434 1.00 0.00 C ATOM 554 CG ASN A 33 46.680 -2.118 8.405 1.00 0.00 C ATOM 555 OD1 ASN A 33 47.581 -2.481 7.674 1.00 0.00 O ATOM 556 ND2 ASN A 33 45.503 -2.674 8.315 1.00 0.00 N ATOM 0 H ASN A 33 45.466 -0.386 11.390 1.00 0.00 H new ATOM 0 HA ASN A 33 46.851 -2.691 10.784 1.00 0.00 H new ATOM 0 HB2 ASN A 33 46.062 -0.327 9.445 1.00 0.00 H new ATOM 0 HB3 ASN A 33 47.788 -0.423 9.161 1.00 0.00 H new ATOM 0 HD21 ASN A 33 45.339 -3.413 7.631 1.00 0.00 H new ATOM 0 HD22 ASN A 33 44.747 -2.370 8.928 1.00 0.00 H new ATOM 563 N PHE A 34 48.879 -0.396 11.919 1.00 0.00 N ATOM 564 CA PHE A 34 50.284 -0.182 12.365 1.00 0.00 C ATOM 565 C PHE A 34 51.149 0.190 11.159 1.00 0.00 C ATOM 566 O PHE A 34 51.316 -0.652 10.292 1.00 0.00 O ATOM 567 CB PHE A 34 50.821 -1.465 13.003 1.00 0.00 C ATOM 568 CG PHE A 34 51.285 -1.170 14.409 1.00 0.00 C ATOM 569 CD1 PHE A 34 52.202 -0.139 14.639 1.00 0.00 C ATOM 570 CD2 PHE A 34 50.796 -1.926 15.481 1.00 0.00 C ATOM 571 CE1 PHE A 34 52.631 0.138 15.943 1.00 0.00 C ATOM 572 CE2 PHE A 34 51.226 -1.650 16.785 1.00 0.00 C ATOM 573 CZ PHE A 34 52.143 -0.618 17.016 1.00 0.00 C ATOM 574 OXT PHE A 34 51.630 1.311 11.123 1.00 0.00 O ATOM 0 H PHE A 34 48.225 0.343 12.176 1.00 0.00 H new ATOM 0 HA PHE A 34 50.313 0.625 13.097 1.00 0.00 H new ATOM 0 HB2 PHE A 34 50.044 -2.230 13.018 1.00 0.00 H new ATOM 0 HB3 PHE A 34 51.647 -1.860 12.411 1.00 0.00 H new ATOM 0 HD1 PHE A 34 52.579 0.443 13.811 1.00 0.00 H new ATOM 0 HD2 PHE A 34 50.088 -2.722 15.303 1.00 0.00 H new ATOM 0 HE1 PHE A 34 53.338 0.935 16.121 1.00 0.00 H new ATOM 0 HE2 PHE A 34 50.850 -2.233 17.612 1.00 0.00 H new ATOM 0 HZ PHE A 34 52.474 -0.405 18.022 1.00 0.00 H new TER 584 PHE A 34