USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -117:sc= 0.0647 (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= 0.264 X(o=0.26,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.263 X(o=-0.26,f=-0.42) USER MOD Single : A 10 ASN : amide:sc= -0.246 X(o=-0.25,f=-0.032) USER MOD Single : A 13 LYS NZ :NH3+ -137:sc= 0.489 (180deg=0.00146) USER MOD Single : A 14 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-3.5) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 140:sc= -0.74 (180deg=-2.62!) USER MOD Single : A 26 LYS NZ :NH3+ -114:sc= -0.0789 (180deg=-0.432) USER MOD Single : A 29 GLN : amide:sc= -0.294 X(o=-0.29,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -18.434 0.487 0.031 1.00 0.00 N ATOM 2 CA SER A 1 -17.168 1.298 0.059 1.00 0.00 C ATOM 3 C SER A 1 -16.719 1.588 1.509 1.00 0.00 C ATOM 4 O SER A 1 -17.465 1.380 2.455 1.00 0.00 O ATOM 5 CB SER A 1 -17.489 2.609 -0.685 1.00 0.00 C ATOM 6 OG SER A 1 -18.497 3.336 0.015 1.00 0.00 O ATOM 0 H1 SER A 1 -18.248 -0.432 -0.419 1.00 0.00 H new ATOM 0 H2 SER A 1 -18.770 0.334 1.003 1.00 0.00 H new ATOM 0 H3 SER A 1 -19.161 0.997 -0.511 1.00 0.00 H new ATOM 0 HA SER A 1 -16.347 0.759 -0.413 1.00 0.00 H new ATOM 0 HB2 SER A 1 -16.588 3.216 -0.774 1.00 0.00 H new ATOM 0 HB3 SER A 1 -17.826 2.388 -1.698 1.00 0.00 H new ATOM 0 HG SER A 1 -18.693 4.168 -0.464 1.00 0.00 H new ATOM 14 N VAL A 2 -15.499 2.073 1.674 1.00 0.00 N ATOM 15 CA VAL A 2 -14.957 2.396 3.032 1.00 0.00 C ATOM 16 C VAL A 2 -14.442 3.861 3.022 1.00 0.00 C ATOM 17 O VAL A 2 -15.111 4.737 2.492 1.00 0.00 O ATOM 18 CB VAL A 2 -13.828 1.347 3.282 1.00 0.00 C ATOM 19 CG1 VAL A 2 -14.424 -0.064 3.369 1.00 0.00 C ATOM 20 CG2 VAL A 2 -12.762 1.381 2.158 1.00 0.00 C ATOM 0 H VAL A 2 -14.852 2.259 0.908 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.694 2.337 3.833 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.346 1.604 4.225 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.626 -0.786 3.543 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.139 -0.107 4.191 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.931 -0.303 2.434 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.992 0.638 2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.235 1.157 1.202 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.309 2.371 2.116 1.00 0.00 H new ATOM 30 N SER A 3 -13.268 4.131 3.569 1.00 0.00 N ATOM 31 CA SER A 3 -12.703 5.520 3.560 1.00 0.00 C ATOM 32 C SER A 3 -11.476 5.555 2.640 1.00 0.00 C ATOM 33 O SER A 3 -10.920 4.519 2.331 1.00 0.00 O ATOM 34 CB SER A 3 -12.300 5.812 5.011 1.00 0.00 C ATOM 35 OG SER A 3 -13.462 6.126 5.770 1.00 0.00 O ATOM 0 H SER A 3 -12.676 3.436 4.024 1.00 0.00 H new ATOM 0 HA SER A 3 -13.415 6.260 3.194 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.794 4.947 5.441 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.595 6.643 5.044 1.00 0.00 H new ATOM 0 HG SER A 3 -13.207 6.311 6.698 1.00 0.00 H new ATOM 41 N GLU A 4 -11.040 6.729 2.208 1.00 0.00 N ATOM 42 CA GLU A 4 -9.821 6.807 1.311 1.00 0.00 C ATOM 43 C GLU A 4 -8.598 6.182 2.018 1.00 0.00 C ATOM 44 O GLU A 4 -7.824 5.478 1.399 1.00 0.00 O ATOM 45 CB GLU A 4 -9.574 8.301 1.030 1.00 0.00 C ATOM 46 CG GLU A 4 -9.111 8.495 -0.426 1.00 0.00 C ATOM 47 CD GLU A 4 -7.786 7.749 -0.680 1.00 0.00 C ATOM 48 OE1 GLU A 4 -6.761 8.211 -0.202 1.00 0.00 O ATOM 49 OE2 GLU A 4 -7.822 6.723 -1.343 1.00 0.00 O ATOM 0 H GLU A 4 -11.469 7.626 2.434 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.979 6.257 0.383 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.487 8.869 1.208 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.819 8.688 1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.877 8.128 -1.109 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.982 9.557 -0.633 1.00 0.00 H new ATOM 56 N ILE A 5 -8.455 6.413 3.316 1.00 0.00 N ATOM 57 CA ILE A 5 -7.311 5.818 4.106 1.00 0.00 C ATOM 58 C ILE A 5 -7.429 4.282 4.083 1.00 0.00 C ATOM 59 O ILE A 5 -6.491 3.591 3.722 1.00 0.00 O ATOM 60 CB ILE A 5 -7.481 6.357 5.548 1.00 0.00 C ATOM 61 CG1 ILE A 5 -7.256 7.884 5.572 1.00 0.00 C ATOM 62 CG2 ILE A 5 -6.468 5.686 6.490 1.00 0.00 C ATOM 63 CD1 ILE A 5 -8.497 8.582 6.139 1.00 0.00 C ATOM 0 H ILE A 5 -9.089 6.994 3.865 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.335 6.082 3.699 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.493 6.130 5.883 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.383 8.123 6.180 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.052 8.247 4.565 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.598 6.074 7.500 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.631 4.608 6.491 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.456 5.900 6.147 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.333 9.660 6.154 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.360 8.355 5.513 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.681 8.229 7.154 1.00 0.00 H new ATOM 75 N GLN A 6 -8.595 3.767 4.443 1.00 0.00 N ATOM 76 CA GLN A 6 -8.846 2.288 4.436 1.00 0.00 C ATOM 77 C GLN A 6 -8.727 1.734 2.993 1.00 0.00 C ATOM 78 O GLN A 6 -8.217 0.648 2.796 1.00 0.00 O ATOM 79 CB GLN A 6 -10.272 2.159 5.009 1.00 0.00 C ATOM 80 CG GLN A 6 -10.842 0.759 4.794 1.00 0.00 C ATOM 81 CD GLN A 6 -10.149 -0.252 5.721 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.615 -0.504 6.815 1.00 0.00 O ATOM 83 NE2 GLN A 6 -9.049 -0.849 5.333 1.00 0.00 N ATOM 0 H GLN A 6 -9.393 4.326 4.746 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.128 1.713 5.021 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.258 2.387 6.075 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.923 2.894 4.535 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.915 0.763 4.987 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.707 0.460 3.754 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.653 -0.642 4.416 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.589 -1.521 5.948 1.00 0.00 H new ATOM 92 N LEU A 7 -9.167 2.495 1.996 1.00 0.00 N ATOM 93 CA LEU A 7 -9.060 2.055 0.556 1.00 0.00 C ATOM 94 C LEU A 7 -7.578 1.850 0.179 1.00 0.00 C ATOM 95 O LEU A 7 -7.245 0.899 -0.507 1.00 0.00 O ATOM 96 CB LEU A 7 -9.679 3.198 -0.270 1.00 0.00 C ATOM 97 CG LEU A 7 -9.982 2.719 -1.697 1.00 0.00 C ATOM 98 CD1 LEU A 7 -11.325 3.296 -2.157 1.00 0.00 C ATOM 99 CD2 LEU A 7 -8.873 3.192 -2.647 1.00 0.00 C ATOM 0 H LEU A 7 -9.599 3.410 2.126 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.572 1.110 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.596 3.546 0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.995 4.046 -0.301 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.029 1.630 -1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.539 2.956 -3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.115 2.959 -1.486 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.277 4.385 -2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.091 2.851 -3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.823 4.281 -2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.917 2.781 -2.323 1.00 0.00 H new ATOM 111 N MET A 8 -6.690 2.722 0.656 1.00 0.00 N ATOM 112 CA MET A 8 -5.212 2.570 0.369 1.00 0.00 C ATOM 113 C MET A 8 -4.710 1.277 1.034 1.00 0.00 C ATOM 114 O MET A 8 -3.976 0.513 0.431 1.00 0.00 O ATOM 115 CB MET A 8 -4.508 3.792 0.994 1.00 0.00 C ATOM 116 CG MET A 8 -5.061 5.093 0.401 1.00 0.00 C ATOM 117 SD MET A 8 -3.826 5.854 -0.683 1.00 0.00 S ATOM 118 CE MET A 8 -3.422 7.265 0.376 1.00 0.00 C ATOM 0 H MET A 8 -6.931 3.530 1.231 1.00 0.00 H new ATOM 0 HA MET A 8 -5.010 2.516 -0.701 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.652 3.788 2.074 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.435 3.731 0.815 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.972 4.888 -0.160 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.328 5.783 1.202 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.664 7.879 -0.110 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.319 7.861 0.545 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.040 6.905 1.331 1.00 0.00 H new ATOM 128 N HIS A 9 -5.144 1.026 2.267 1.00 0.00 N ATOM 129 CA HIS A 9 -4.745 -0.238 3.000 1.00 0.00 C ATOM 130 C HIS A 9 -5.262 -1.469 2.225 1.00 0.00 C ATOM 131 O HIS A 9 -4.534 -2.431 2.040 1.00 0.00 O ATOM 132 CB HIS A 9 -5.400 -0.171 4.398 1.00 0.00 C ATOM 133 CG HIS A 9 -4.891 1.020 5.183 1.00 0.00 C ATOM 134 ND1 HIS A 9 -3.571 1.452 5.127 1.00 0.00 N ATOM 135 CD2 HIS A 9 -5.527 1.881 6.040 1.00 0.00 C ATOM 136 CE1 HIS A 9 -3.463 2.528 5.927 1.00 0.00 C ATOM 137 NE2 HIS A 9 -4.626 2.831 6.508 1.00 0.00 N ATOM 0 H HIS A 9 -5.758 1.646 2.795 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.662 -0.323 3.086 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.483 -0.105 4.293 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.188 -1.089 4.946 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -6.571 1.829 6.311 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.547 3.079 6.081 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.814 3.596 7.156 1.00 0.00 H new ATOM 145 N ASN A 10 -6.504 -1.418 1.742 1.00 0.00 N ATOM 146 CA ASN A 10 -7.080 -2.559 0.933 1.00 0.00 C ATOM 147 C ASN A 10 -6.276 -2.736 -0.373 1.00 0.00 C ATOM 148 O ASN A 10 -6.048 -3.850 -0.813 1.00 0.00 O ATOM 149 CB ASN A 10 -8.531 -2.166 0.607 1.00 0.00 C ATOM 150 CG ASN A 10 -9.458 -2.561 1.764 1.00 0.00 C ATOM 151 OD1 ASN A 10 -9.602 -3.728 2.074 1.00 0.00 O ATOM 152 ND2 ASN A 10 -10.101 -1.633 2.418 1.00 0.00 N ATOM 0 H ASN A 10 -7.139 -0.631 1.877 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.036 -3.499 1.482 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.594 -1.092 0.431 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.852 -2.659 -0.311 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.722 -1.888 3.186 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.983 -0.653 2.161 1.00 0.00 H new ATOM 159 N LEU A 11 -5.828 -1.637 -0.972 1.00 0.00 N ATOM 160 CA LEU A 11 -5.012 -1.707 -2.234 1.00 0.00 C ATOM 161 C LEU A 11 -3.496 -1.687 -1.902 1.00 0.00 C ATOM 162 O LEU A 11 -2.704 -1.068 -2.601 1.00 0.00 O ATOM 163 CB LEU A 11 -5.421 -0.459 -3.029 1.00 0.00 C ATOM 164 CG LEU A 11 -5.367 -0.753 -4.537 1.00 0.00 C ATOM 165 CD1 LEU A 11 -6.789 -0.928 -5.082 1.00 0.00 C ATOM 166 CD2 LEU A 11 -4.680 0.409 -5.263 1.00 0.00 C ATOM 0 H LEU A 11 -5.999 -0.691 -0.631 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.189 -2.624 -2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.428 -0.152 -2.746 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.755 0.370 -2.788 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.802 -1.670 -4.704 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.746 -1.136 -6.151 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.275 -1.758 -4.570 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.358 -0.014 -4.913 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.643 0.199 -6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.242 1.327 -5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.666 0.528 -4.881 1.00 0.00 H new ATOM 178 N GLY A 12 -3.097 -2.371 -0.845 1.00 0.00 N ATOM 179 CA GLY A 12 -1.655 -2.431 -0.444 1.00 0.00 C ATOM 180 C GLY A 12 -1.221 -3.903 -0.330 1.00 0.00 C ATOM 181 O GLY A 12 -0.589 -4.286 0.639 1.00 0.00 O ATOM 0 H GLY A 12 -3.725 -2.897 -0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.039 -1.914 -1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.509 -1.922 0.509 1.00 0.00 H new ATOM 185 N LYS A 13 -1.578 -4.726 -1.311 1.00 0.00 N ATOM 186 CA LYS A 13 -1.211 -6.200 -1.276 1.00 0.00 C ATOM 187 C LYS A 13 -1.161 -6.850 -2.690 1.00 0.00 C ATOM 188 O LYS A 13 -0.377 -7.753 -2.912 1.00 0.00 O ATOM 189 CB LYS A 13 -2.251 -6.924 -0.371 1.00 0.00 C ATOM 190 CG LYS A 13 -3.663 -6.290 -0.432 1.00 0.00 C ATOM 191 CD LYS A 13 -4.388 -6.725 -1.711 1.00 0.00 C ATOM 192 CE LYS A 13 -5.540 -7.673 -1.365 1.00 0.00 C ATOM 193 NZ LYS A 13 -6.742 -6.805 -1.154 1.00 0.00 N ATOM 0 H LYS A 13 -2.108 -4.440 -2.134 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.203 -6.301 -0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.317 -7.970 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.898 -6.909 0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.242 -6.590 0.442 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.582 -5.203 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.771 -5.850 -2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.689 -7.220 -2.384 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.712 -8.388 -2.170 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.314 -8.250 -0.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.264 -7.133 -0.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.438 -5.821 -1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.359 -6.858 -1.989 1.00 0.00 H new ATOM 207 N HIS A 14 -1.993 -6.414 -3.629 1.00 0.00 N ATOM 208 CA HIS A 14 -2.014 -7.009 -5.033 1.00 0.00 C ATOM 209 C HIS A 14 -0.608 -7.090 -5.675 1.00 0.00 C ATOM 210 O HIS A 14 -0.253 -8.102 -6.248 1.00 0.00 O ATOM 211 CB HIS A 14 -2.978 -6.125 -5.887 1.00 0.00 C ATOM 212 CG HIS A 14 -2.653 -4.644 -5.756 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.760 -3.999 -6.599 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.054 -3.695 -4.846 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.649 -2.728 -6.174 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.419 -2.490 -5.113 1.00 0.00 N ATOM 0 H HIS A 14 -2.667 -5.663 -3.483 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.362 -8.041 -4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.910 -6.421 -6.934 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.007 -6.300 -5.572 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.758 -3.862 -4.044 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.012 -1.989 -6.637 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.520 -1.611 -4.606 1.00 0.00 H new ATOM 224 N LEU A 15 0.142 -6.015 -5.565 1.00 0.00 N ATOM 225 CA LEU A 15 1.554 -5.850 -6.114 1.00 0.00 C ATOM 226 C LEU A 15 2.265 -7.188 -6.444 1.00 0.00 C ATOM 227 O LEU A 15 2.420 -7.519 -7.609 1.00 0.00 O ATOM 228 CB LEU A 15 2.363 -5.084 -5.025 1.00 0.00 C ATOM 229 CG LEU A 15 1.563 -3.922 -4.399 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.788 -4.423 -3.175 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.521 -2.815 -3.960 1.00 0.00 C ATOM 0 H LEU A 15 -0.186 -5.179 -5.082 1.00 0.00 H new ATOM 0 HA LEU A 15 1.497 -5.314 -7.061 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.659 -5.780 -4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.280 -4.693 -5.467 1.00 0.00 H new ATOM 0 HG LEU A 15 0.865 -3.534 -5.141 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.226 -3.598 -2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.099 -5.211 -3.478 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.488 -4.816 -2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.953 -1.996 -3.519 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.220 -3.210 -3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.074 -2.448 -4.825 1.00 0.00 H new ATOM 243 N ASN A 16 2.703 -7.948 -5.436 1.00 0.00 N ATOM 244 CA ASN A 16 3.418 -9.253 -5.691 1.00 0.00 C ATOM 245 C ASN A 16 3.590 -10.057 -4.378 1.00 0.00 C ATOM 246 O ASN A 16 2.906 -11.043 -4.164 1.00 0.00 O ATOM 247 CB ASN A 16 4.777 -8.851 -6.309 1.00 0.00 C ATOM 248 CG ASN A 16 5.656 -10.087 -6.518 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.448 -10.849 -7.441 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.636 -10.314 -5.692 1.00 0.00 N ATOM 0 H ASN A 16 2.591 -7.711 -4.450 1.00 0.00 H new ATOM 0 HA ASN A 16 2.859 -9.908 -6.359 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.615 -8.347 -7.262 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.285 -8.142 -5.655 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.231 -11.133 -5.819 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.809 -9.673 -4.918 1.00 0.00 H new ATOM 257 N SER A 17 4.503 -9.638 -3.517 1.00 0.00 N ATOM 258 CA SER A 17 4.766 -10.341 -2.209 1.00 0.00 C ATOM 259 C SER A 17 5.601 -9.402 -1.324 1.00 0.00 C ATOM 260 O SER A 17 5.156 -8.979 -0.270 1.00 0.00 O ATOM 261 CB SER A 17 5.545 -11.621 -2.562 1.00 0.00 C ATOM 262 OG SER A 17 5.564 -12.486 -1.432 1.00 0.00 O ATOM 0 H SER A 17 5.089 -8.818 -3.673 1.00 0.00 H new ATOM 0 HA SER A 17 3.856 -10.597 -1.667 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.079 -12.122 -3.410 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.563 -11.371 -2.860 1.00 0.00 H new ATOM 0 HG SER A 17 6.058 -13.303 -1.654 1.00 0.00 H new ATOM 268 N MET A 18 6.783 -9.029 -1.792 1.00 0.00 N ATOM 269 CA MET A 18 7.645 -8.058 -1.050 1.00 0.00 C ATOM 270 C MET A 18 7.290 -6.614 -1.480 1.00 0.00 C ATOM 271 O MET A 18 7.616 -5.673 -0.777 1.00 0.00 O ATOM 272 CB MET A 18 9.091 -8.398 -1.449 1.00 0.00 C ATOM 273 CG MET A 18 10.005 -8.280 -0.228 1.00 0.00 C ATOM 274 SD MET A 18 11.074 -6.824 -0.400 1.00 0.00 S ATOM 275 CE MET A 18 10.289 -5.782 0.859 1.00 0.00 C ATOM 0 H MET A 18 7.183 -9.366 -2.668 1.00 0.00 H new ATOM 0 HA MET A 18 7.505 -8.123 0.029 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.138 -9.409 -1.854 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.430 -7.723 -2.235 1.00 0.00 H new ATOM 0 HG2 MET A 18 9.407 -8.198 0.679 1.00 0.00 H new ATOM 0 HG3 MET A 18 10.613 -9.179 -0.129 1.00 0.00 H new ATOM 0 HE1 MET A 18 11.056 -5.245 1.416 1.00 0.00 H new ATOM 0 HE2 MET A 18 9.623 -5.067 0.376 1.00 0.00 H new ATOM 0 HE3 MET A 18 9.715 -6.407 1.543 1.00 0.00 H new ATOM 285 N GLU A 19 6.615 -6.433 -2.625 1.00 0.00 N ATOM 286 CA GLU A 19 6.232 -5.053 -3.090 1.00 0.00 C ATOM 287 C GLU A 19 5.307 -4.391 -2.063 1.00 0.00 C ATOM 288 O GLU A 19 5.570 -3.291 -1.642 1.00 0.00 O ATOM 289 CB GLU A 19 5.510 -5.237 -4.431 1.00 0.00 C ATOM 290 CG GLU A 19 6.499 -5.680 -5.518 1.00 0.00 C ATOM 291 CD GLU A 19 5.986 -5.232 -6.892 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.082 -5.871 -7.409 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.503 -4.253 -7.404 1.00 0.00 O ATOM 0 H GLU A 19 6.321 -7.188 -3.244 1.00 0.00 H new ATOM 0 HA GLU A 19 7.105 -4.410 -3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.719 -5.980 -4.326 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.032 -4.302 -4.725 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.482 -5.249 -5.327 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.616 -6.763 -5.498 1.00 0.00 H new ATOM 300 N ARG A 20 4.252 -5.070 -1.634 1.00 0.00 N ATOM 301 CA ARG A 20 3.328 -4.479 -0.584 1.00 0.00 C ATOM 302 C ARG A 20 4.094 -4.203 0.727 1.00 0.00 C ATOM 303 O ARG A 20 3.778 -3.259 1.427 1.00 0.00 O ATOM 304 CB ARG A 20 2.182 -5.486 -0.324 1.00 0.00 C ATOM 305 CG ARG A 20 2.702 -6.916 -0.095 1.00 0.00 C ATOM 306 CD ARG A 20 2.343 -7.782 -1.309 1.00 0.00 C ATOM 307 NE ARG A 20 1.280 -8.715 -0.826 1.00 0.00 N ATOM 308 CZ ARG A 20 1.361 -9.997 -1.083 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.982 -10.795 -0.243 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.817 -10.478 -2.179 1.00 0.00 N ATOM 0 H ARG A 20 3.991 -6.000 -1.962 1.00 0.00 H new ATOM 0 HA ARG A 20 2.927 -3.531 -0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.611 -5.166 0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.498 -5.482 -1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.782 -6.904 0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.262 -7.336 0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.983 -7.170 -2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.212 -8.330 -1.672 1.00 0.00 H new ATOM 0 HE ARG A 20 0.489 -8.352 -0.294 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.400 -10.416 0.607 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.046 -11.794 -0.441 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.334 -9.854 -2.825 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.878 -11.476 -2.383 1.00 0.00 H new ATOM 324 N VAL A 21 5.105 -5.010 1.049 1.00 0.00 N ATOM 325 CA VAL A 21 5.905 -4.789 2.307 1.00 0.00 C ATOM 326 C VAL A 21 6.627 -3.431 2.222 1.00 0.00 C ATOM 327 O VAL A 21 6.429 -2.585 3.077 1.00 0.00 O ATOM 328 CB VAL A 21 6.913 -5.964 2.401 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.875 -5.746 3.578 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.159 -7.285 2.614 1.00 0.00 C ATOM 0 H VAL A 21 5.403 -5.809 0.489 1.00 0.00 H new ATOM 0 HA VAL A 21 5.275 -4.765 3.196 1.00 0.00 H new ATOM 0 HB VAL A 21 7.480 -6.007 1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.577 -6.578 3.633 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.425 -4.816 3.431 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.307 -5.689 4.507 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.874 -8.105 2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.584 -7.231 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.484 -7.458 1.776 1.00 0.00 H new ATOM 340 N GLU A 22 7.434 -3.207 1.187 1.00 0.00 N ATOM 341 CA GLU A 22 8.145 -1.879 1.046 1.00 0.00 C ATOM 342 C GLU A 22 7.131 -0.754 0.741 1.00 0.00 C ATOM 343 O GLU A 22 7.259 0.336 1.258 1.00 0.00 O ATOM 344 CB GLU A 22 9.200 -2.041 -0.079 1.00 0.00 C ATOM 345 CG GLU A 22 8.544 -2.327 -1.442 1.00 0.00 C ATOM 346 CD GLU A 22 9.551 -3.000 -2.380 1.00 0.00 C ATOM 347 OE1 GLU A 22 10.248 -2.285 -3.082 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.603 -4.220 -2.386 1.00 0.00 O ATOM 0 H GLU A 22 7.626 -3.880 0.445 1.00 0.00 H new ATOM 0 HA GLU A 22 8.643 -1.595 1.973 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.800 -1.134 -0.148 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.880 -2.854 0.175 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.674 -2.970 -1.308 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.188 -1.397 -1.885 1.00 0.00 H new ATOM 355 N TRP A 23 6.112 -1.031 -0.061 1.00 0.00 N ATOM 356 CA TRP A 23 5.053 -0.032 -0.397 1.00 0.00 C ATOM 357 C TRP A 23 4.344 0.484 0.868 1.00 0.00 C ATOM 358 O TRP A 23 4.009 1.650 0.937 1.00 0.00 O ATOM 359 CB TRP A 23 4.130 -0.842 -1.309 1.00 0.00 C ATOM 360 CG TRP A 23 3.033 -0.023 -1.832 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.027 0.582 -3.017 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.783 0.252 -1.204 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.810 1.232 -3.171 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.003 1.048 -2.059 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.276 -0.124 0.027 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.278 1.459 -1.691 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.006 0.282 0.417 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.787 1.073 -0.445 1.00 0.00 C ATOM 0 H TRP A 23 5.978 -1.940 -0.504 1.00 0.00 H new ATOM 0 HA TRP A 23 5.427 0.876 -0.871 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.706 -1.252 -2.139 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.722 -1.688 -0.756 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.832 0.570 -3.737 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.545 1.773 -3.994 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.872 -0.734 0.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.870 2.067 -2.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.396 -0.012 1.380 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.778 1.382 -0.146 1.00 0.00 H new ATOM 379 N LEU A 24 4.147 -0.353 1.873 1.00 0.00 N ATOM 380 CA LEU A 24 3.488 0.122 3.144 1.00 0.00 C ATOM 381 C LEU A 24 4.423 1.066 3.956 1.00 0.00 C ATOM 382 O LEU A 24 3.977 1.683 4.910 1.00 0.00 O ATOM 383 CB LEU A 24 3.165 -1.150 3.951 1.00 0.00 C ATOM 384 CG LEU A 24 1.874 -1.799 3.419 1.00 0.00 C ATOM 385 CD1 LEU A 24 1.794 -3.252 3.899 1.00 0.00 C ATOM 386 CD2 LEU A 24 0.650 -1.026 3.929 1.00 0.00 C ATOM 0 H LEU A 24 4.413 -1.338 1.867 1.00 0.00 H new ATOM 0 HA LEU A 24 2.591 0.701 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.993 -1.856 3.879 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.049 -0.901 5.006 1.00 0.00 H new ATOM 0 HG LEU A 24 1.886 -1.774 2.329 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.880 -3.710 3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.657 -3.806 3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.789 -3.275 4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.259 -1.492 3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.637 -1.043 5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.701 0.006 3.583 1.00 0.00 H new ATOM 398 N ARG A 25 5.701 1.196 3.582 1.00 0.00 N ATOM 399 CA ARG A 25 6.646 2.110 4.330 1.00 0.00 C ATOM 400 C ARG A 25 7.037 3.313 3.457 1.00 0.00 C ATOM 401 O ARG A 25 6.952 4.447 3.902 1.00 0.00 O ATOM 402 CB ARG A 25 7.945 1.336 4.693 1.00 0.00 C ATOM 403 CG ARG A 25 7.784 -0.170 4.590 1.00 0.00 C ATOM 404 CD ARG A 25 9.091 -0.850 4.998 1.00 0.00 C ATOM 405 NE ARG A 25 8.980 -2.210 4.421 1.00 0.00 N ATOM 406 CZ ARG A 25 10.054 -2.922 4.169 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.806 -2.635 3.126 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.371 -3.926 4.957 1.00 0.00 N ATOM 0 H ARG A 25 6.120 0.706 2.792 1.00 0.00 H new ATOM 0 HA ARG A 25 6.141 2.457 5.231 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.750 1.656 4.031 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.245 1.596 5.708 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.971 -0.505 5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.519 -0.449 3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.958 -0.319 4.605 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.203 -0.884 6.082 1.00 0.00 H new ATOM 0 HE ARG A 25 8.059 -2.598 4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.554 -1.859 2.514 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.640 -3.189 2.931 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.783 -4.149 5.760 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.204 -4.482 4.765 1.00 0.00 H new ATOM 422 N LYS A 26 7.497 3.072 2.228 1.00 0.00 N ATOM 423 CA LYS A 26 7.939 4.220 1.346 1.00 0.00 C ATOM 424 C LYS A 26 6.810 4.856 0.500 1.00 0.00 C ATOM 425 O LYS A 26 7.095 5.731 -0.297 1.00 0.00 O ATOM 426 CB LYS A 26 9.149 3.739 0.483 1.00 0.00 C ATOM 427 CG LYS A 26 8.877 2.445 -0.303 1.00 0.00 C ATOM 428 CD LYS A 26 7.569 2.569 -1.068 1.00 0.00 C ATOM 429 CE LYS A 26 7.509 1.520 -2.188 1.00 0.00 C ATOM 430 NZ LYS A 26 6.355 1.917 -3.055 1.00 0.00 N ATOM 0 H LYS A 26 7.582 2.146 1.810 1.00 0.00 H new ATOM 0 HA LYS A 26 8.248 5.041 1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.420 4.529 -0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.009 3.583 1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.696 2.251 -0.995 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.830 1.597 0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.727 2.435 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.480 3.569 -1.491 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.438 1.502 -2.757 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.366 0.519 -1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.610 1.194 -2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.978 2.831 -2.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.675 2.002 -4.041 1.00 0.00 H new ATOM 444 N LYS A 27 5.544 4.461 0.666 1.00 0.00 N ATOM 445 CA LYS A 27 4.427 5.099 -0.123 1.00 0.00 C ATOM 446 C LYS A 27 4.442 6.626 0.053 1.00 0.00 C ATOM 447 O LYS A 27 4.520 7.362 -0.918 1.00 0.00 O ATOM 448 CB LYS A 27 3.130 4.528 0.461 1.00 0.00 C ATOM 449 CG LYS A 27 2.380 3.796 -0.632 1.00 0.00 C ATOM 450 CD LYS A 27 0.953 4.348 -0.755 1.00 0.00 C ATOM 451 CE LYS A 27 0.991 5.797 -1.268 1.00 0.00 C ATOM 452 NZ LYS A 27 -0.433 6.247 -1.309 1.00 0.00 N ATOM 0 H LYS A 27 5.249 3.729 1.312 1.00 0.00 H new ATOM 0 HA LYS A 27 4.528 4.892 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.354 3.849 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.515 5.330 0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.904 3.908 -1.581 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.348 2.729 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.372 3.727 -1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.455 4.310 0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.583 6.431 -0.608 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.448 5.851 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.477 7.228 -1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.973 5.632 -1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.841 6.194 -0.354 1.00 0.00 H new ATOM 466 N LEU A 28 4.384 7.092 1.292 1.00 0.00 N ATOM 467 CA LEU A 28 4.414 8.573 1.566 1.00 0.00 C ATOM 468 C LEU A 28 5.774 9.188 1.144 1.00 0.00 C ATOM 469 O LEU A 28 5.832 10.341 0.752 1.00 0.00 O ATOM 470 CB LEU A 28 4.163 8.747 3.086 1.00 0.00 C ATOM 471 CG LEU A 28 5.274 8.075 3.929 1.00 0.00 C ATOM 472 CD1 LEU A 28 6.207 9.143 4.511 1.00 0.00 C ATOM 473 CD2 LEU A 28 4.639 7.278 5.074 1.00 0.00 C ATOM 0 H LEU A 28 4.317 6.506 2.124 1.00 0.00 H new ATOM 0 HA LEU A 28 3.651 9.094 0.988 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.114 9.809 3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.197 8.316 3.347 1.00 0.00 H new ATOM 0 HG LEU A 28 5.848 7.404 3.290 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.986 8.662 5.103 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.665 9.708 3.699 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.635 9.819 5.146 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.422 6.805 5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.060 7.950 5.708 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.982 6.511 4.663 1.00 0.00 H new ATOM 485 N GLN A 29 6.855 8.414 1.208 1.00 0.00 N ATOM 486 CA GLN A 29 8.214 8.924 0.796 1.00 0.00 C ATOM 487 C GLN A 29 8.287 9.082 -0.740 1.00 0.00 C ATOM 488 O GLN A 29 8.915 10.005 -1.227 1.00 0.00 O ATOM 489 CB GLN A 29 9.226 7.860 1.264 1.00 0.00 C ATOM 490 CG GLN A 29 9.282 7.811 2.799 1.00 0.00 C ATOM 491 CD GLN A 29 10.248 6.704 3.246 1.00 0.00 C ATOM 492 OE1 GLN A 29 11.443 6.808 3.046 1.00 0.00 O ATOM 493 NE2 GLN A 29 9.781 5.642 3.851 1.00 0.00 N ATOM 0 H GLN A 29 6.846 7.446 1.531 1.00 0.00 H new ATOM 0 HA GLN A 29 8.421 9.900 1.235 1.00 0.00 H new ATOM 0 HB2 GLN A 29 8.943 6.883 0.873 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.214 8.089 0.865 1.00 0.00 H new ATOM 0 HG2 GLN A 29 9.610 8.774 3.192 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.287 7.624 3.203 1.00 0.00 H new ATOM 0 HE21 GLN A 29 8.779 5.551 4.021 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.419 4.905 4.153 1.00 0.00 H new ATOM 502 N ASP A 30 7.637 8.177 -1.488 1.00 0.00 N ATOM 503 CA ASP A 30 7.612 8.195 -2.998 1.00 0.00 C ATOM 504 C ASP A 30 9.001 7.920 -3.611 1.00 0.00 C ATOM 505 O ASP A 30 10.011 8.445 -3.170 1.00 0.00 O ATOM 506 CB ASP A 30 7.081 9.577 -3.416 1.00 0.00 C ATOM 507 CG ASP A 30 6.708 9.562 -4.906 1.00 0.00 C ATOM 508 OD1 ASP A 30 7.578 9.839 -5.720 1.00 0.00 O ATOM 509 OD2 ASP A 30 5.563 9.270 -5.208 1.00 0.00 O ATOM 0 H ASP A 30 7.108 7.404 -1.084 1.00 0.00 H new ATOM 0 HA ASP A 30 6.969 7.398 -3.370 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.209 9.839 -2.816 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.837 10.339 -3.229 1.00 0.00 H new ATOM 514 N VAL A 31 9.035 7.105 -4.648 1.00 0.00 N ATOM 515 CA VAL A 31 10.334 6.780 -5.337 1.00 0.00 C ATOM 516 C VAL A 31 10.607 7.825 -6.442 1.00 0.00 C ATOM 517 O VAL A 31 9.734 8.046 -7.273 1.00 0.00 O ATOM 518 CB VAL A 31 10.159 5.357 -5.925 1.00 0.00 C ATOM 519 CG1 VAL A 31 11.408 4.958 -6.726 1.00 0.00 C ATOM 520 CG2 VAL A 31 9.953 4.341 -4.789 1.00 0.00 C ATOM 521 OXT VAL A 31 11.685 8.394 -6.428 1.00 0.00 O ATOM 0 H VAL A 31 8.215 6.649 -5.048 1.00 0.00 H new ATOM 0 HA VAL A 31 11.186 6.808 -4.658 1.00 0.00 H new ATOM 0 HB VAL A 31 9.289 5.359 -6.581 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.274 3.956 -7.134 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.558 5.665 -7.542 1.00 0.00 H new ATOM 0 HG13 VAL A 31 12.279 4.969 -6.071 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.831 3.343 -5.211 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.820 4.352 -4.129 1.00 0.00 H new ATOM 0 HG23 VAL A 31 9.061 4.606 -4.221 1.00 0.00 H new TER 531 VAL A 31