USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 28 GLN : amide:sc= 0 X(o=-0.52,f=-0.15) USER MOD Set 1.2: A 32 ASN : amide:sc= -0.517 X(o=-0.52,f=-0.1) USER MOD Set 2.1: A 8 HIS : no HE2:sc= -0.859 K(o=-0.26,f=-2.2) USER MOD Set 2.2: A 12 LYS NZ :NH3+ -168:sc= 0.599 (180deg=0) USER MOD Set 3.1: A 1 VAL N :NH3+ -119:sc= 0.296 (180deg=-0.0535) USER MOD Set 3.2: A 5 GLN : amide:sc= 1.02 K(o=1.3,f=-0.032) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00141 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.0606 X(o=-0.061,f=0.35) USER MOD Single : A 13 HIS : no HE2:sc= -3.79! C(o=-3.8!,f=-3.1!) USER MOD Single : A 15 ASN : amide:sc= 0.704 K(o=0.7,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0175 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 0.739 (180deg=0.697) USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 0.0087 (180deg=0.00769) USER MOD Single : A 31 HIS : no HE2:sc= -1.34 K(o=-1.3,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 21.128 -3.843 4.699 1.00 0.00 N ATOM 2 CA VAL A 1 22.230 -3.484 3.744 1.00 0.00 C ATOM 3 C VAL A 1 21.853 -2.202 2.963 1.00 0.00 C ATOM 4 O VAL A 1 20.706 -2.019 2.587 1.00 0.00 O ATOM 5 CB VAL A 1 22.506 -4.670 2.776 1.00 0.00 C ATOM 6 CG1 VAL A 1 21.311 -4.923 1.840 1.00 0.00 C ATOM 7 CG2 VAL A 1 23.754 -4.376 1.931 1.00 0.00 C ATOM 0 H1 VAL A 1 21.493 -3.825 5.673 1.00 0.00 H new ATOM 0 H2 VAL A 1 20.352 -3.157 4.607 1.00 0.00 H new ATOM 0 H3 VAL A 1 20.775 -4.796 4.479 1.00 0.00 H new ATOM 0 HA VAL A 1 23.144 -3.286 4.305 1.00 0.00 H new ATOM 0 HB VAL A 1 22.666 -5.562 3.382 1.00 0.00 H new ATOM 0 HG11 VAL A 1 21.538 -5.758 1.177 1.00 0.00 H new ATOM 0 HG12 VAL A 1 20.428 -5.160 2.433 1.00 0.00 H new ATOM 0 HG13 VAL A 1 21.119 -4.030 1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 1 23.941 -5.211 1.256 1.00 0.00 H new ATOM 0 HG22 VAL A 1 23.594 -3.468 1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 1 24.614 -4.240 2.587 1.00 0.00 H new ATOM 19 N SER A 2 22.822 -1.318 2.733 1.00 0.00 N ATOM 20 CA SER A 2 22.571 -0.023 1.988 1.00 0.00 C ATOM 21 C SER A 2 21.651 0.911 2.814 1.00 0.00 C ATOM 22 O SER A 2 21.245 0.581 3.920 1.00 0.00 O ATOM 23 CB SER A 2 21.937 -0.315 0.612 1.00 0.00 C ATOM 24 OG SER A 2 22.213 0.764 -0.278 1.00 0.00 O ATOM 0 H SER A 2 23.788 -1.445 3.036 1.00 0.00 H new ATOM 0 HA SER A 2 23.526 0.480 1.837 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.335 -1.245 0.207 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.860 -0.448 0.717 1.00 0.00 H new ATOM 0 HG SER A 2 21.812 0.578 -1.152 1.00 0.00 H new ATOM 30 N GLU A 3 21.326 2.076 2.277 1.00 0.00 N ATOM 31 CA GLU A 3 20.441 3.049 3.006 1.00 0.00 C ATOM 32 C GLU A 3 19.023 3.034 2.381 1.00 0.00 C ATOM 33 O GLU A 3 18.395 4.070 2.206 1.00 0.00 O ATOM 34 CB GLU A 3 21.067 4.459 2.915 1.00 0.00 C ATOM 35 CG GLU A 3 22.225 4.595 3.923 1.00 0.00 C ATOM 36 CD GLU A 3 23.477 3.854 3.417 1.00 0.00 C ATOM 37 OE1 GLU A 3 24.044 4.284 2.424 1.00 0.00 O ATOM 38 OE2 GLU A 3 23.846 2.868 4.034 1.00 0.00 O ATOM 0 H GLU A 3 21.640 2.392 1.359 1.00 0.00 H new ATOM 0 HA GLU A 3 20.354 2.766 4.055 1.00 0.00 H new ATOM 0 HB2 GLU A 3 21.433 4.638 1.904 1.00 0.00 H new ATOM 0 HB3 GLU A 3 20.308 5.215 3.118 1.00 0.00 H new ATOM 0 HG2 GLU A 3 22.457 5.649 4.077 1.00 0.00 H new ATOM 0 HG3 GLU A 3 21.922 4.190 4.889 1.00 0.00 H new ATOM 45 N ILE A 4 18.517 1.853 2.048 1.00 0.00 N ATOM 46 CA ILE A 4 17.146 1.735 1.434 1.00 0.00 C ATOM 47 C ILE A 4 16.420 0.506 2.024 1.00 0.00 C ATOM 48 O ILE A 4 16.394 -0.568 1.436 1.00 0.00 O ATOM 49 CB ILE A 4 17.242 1.616 -0.106 1.00 0.00 C ATOM 50 CG1 ILE A 4 18.407 0.689 -0.522 1.00 0.00 C ATOM 51 CG2 ILE A 4 17.454 3.006 -0.718 1.00 0.00 C ATOM 52 CD1 ILE A 4 18.077 0.001 -1.849 1.00 0.00 C ATOM 0 H ILE A 4 19.002 0.965 2.178 1.00 0.00 H new ATOM 0 HA ILE A 4 16.577 2.635 1.667 1.00 0.00 H new ATOM 0 HB ILE A 4 16.310 1.185 -0.473 1.00 0.00 H new ATOM 0 HG12 ILE A 4 19.326 1.267 -0.621 1.00 0.00 H new ATOM 0 HG13 ILE A 4 18.582 -0.059 0.252 1.00 0.00 H new ATOM 0 HG21 ILE A 4 17.521 2.920 -1.802 1.00 0.00 H new ATOM 0 HG22 ILE A 4 16.615 3.650 -0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 4 18.377 3.437 -0.330 1.00 0.00 H new ATOM 0 HD11 ILE A 4 18.902 -0.651 -2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 4 17.169 -0.592 -1.736 1.00 0.00 H new ATOM 0 HD13 ILE A 4 17.924 0.755 -2.621 1.00 0.00 H new ATOM 64 N GLN A 5 15.827 0.677 3.187 1.00 0.00 N ATOM 65 CA GLN A 5 15.082 -0.441 3.861 1.00 0.00 C ATOM 66 C GLN A 5 13.639 0.017 4.138 1.00 0.00 C ATOM 67 O GLN A 5 12.710 -0.515 3.564 1.00 0.00 O ATOM 68 CB GLN A 5 15.791 -0.823 5.176 1.00 0.00 C ATOM 69 CG GLN A 5 16.401 -2.230 5.057 1.00 0.00 C ATOM 70 CD GLN A 5 17.780 -2.154 4.385 1.00 0.00 C ATOM 71 OE1 GLN A 5 18.767 -1.858 5.028 1.00 0.00 O ATOM 72 NE2 GLN A 5 17.895 -2.418 3.112 1.00 0.00 N ATOM 0 H GLN A 5 15.828 1.556 3.704 1.00 0.00 H new ATOM 0 HA GLN A 5 15.062 -1.319 3.215 1.00 0.00 H new ATOM 0 HB2 GLN A 5 16.572 -0.097 5.401 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.081 -0.794 6.003 1.00 0.00 H new ATOM 0 HG2 GLN A 5 16.494 -2.679 6.046 1.00 0.00 H new ATOM 0 HG3 GLN A 5 15.740 -2.873 4.476 1.00 0.00 H new ATOM 0 HE21 GLN A 5 17.070 -2.667 2.566 1.00 0.00 H new ATOM 0 HE22 GLN A 5 18.810 -2.375 2.663 1.00 0.00 H new ATOM 81 N LEU A 6 13.450 1.017 4.992 1.00 0.00 N ATOM 82 CA LEU A 6 12.063 1.532 5.288 1.00 0.00 C ATOM 83 C LEU A 6 11.483 2.188 4.018 1.00 0.00 C ATOM 84 O LEU A 6 10.352 1.922 3.645 1.00 0.00 O ATOM 85 CB LEU A 6 12.115 2.561 6.434 1.00 0.00 C ATOM 86 CG LEU A 6 10.926 2.350 7.385 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.316 2.793 8.799 1.00 0.00 C ATOM 88 CD2 LEU A 6 9.725 3.178 6.910 1.00 0.00 C ATOM 0 H LEU A 6 14.199 1.495 5.493 1.00 0.00 H new ATOM 0 HA LEU A 6 11.426 0.702 5.593 1.00 0.00 H new ATOM 0 HB2 LEU A 6 13.052 2.460 6.982 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.091 3.572 6.027 1.00 0.00 H new ATOM 0 HG LEU A 6 10.658 1.294 7.391 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.472 2.643 9.473 1.00 0.00 H new ATOM 0 HD12 LEU A 6 12.165 2.203 9.144 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.588 3.848 8.788 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.886 3.024 7.588 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.993 4.234 6.899 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.442 2.865 5.905 1.00 0.00 H new ATOM 100 N MET A 7 12.269 3.017 3.341 1.00 0.00 N ATOM 101 CA MET A 7 11.803 3.676 2.073 1.00 0.00 C ATOM 102 C MET A 7 12.255 2.804 0.876 1.00 0.00 C ATOM 103 O MET A 7 12.995 3.241 0.003 1.00 0.00 O ATOM 104 CB MET A 7 12.409 5.091 1.984 1.00 0.00 C ATOM 105 CG MET A 7 11.657 6.038 2.926 1.00 0.00 C ATOM 106 SD MET A 7 12.569 7.596 3.064 1.00 0.00 S ATOM 107 CE MET A 7 11.380 8.466 4.114 1.00 0.00 C ATOM 0 H MET A 7 13.219 3.262 3.621 1.00 0.00 H new ATOM 0 HA MET A 7 10.717 3.768 2.059 1.00 0.00 H new ATOM 0 HB2 MET A 7 13.466 5.062 2.250 1.00 0.00 H new ATOM 0 HB3 MET A 7 12.349 5.459 0.960 1.00 0.00 H new ATOM 0 HG2 MET A 7 10.652 6.224 2.547 1.00 0.00 H new ATOM 0 HG3 MET A 7 11.547 5.580 3.909 1.00 0.00 H new ATOM 0 HE1 MET A 7 11.749 9.469 4.328 1.00 0.00 H new ATOM 0 HE2 MET A 7 10.422 8.534 3.599 1.00 0.00 H new ATOM 0 HE3 MET A 7 11.252 7.920 5.049 1.00 0.00 H new ATOM 117 N HIS A 8 11.814 1.553 0.854 1.00 0.00 N ATOM 118 CA HIS A 8 12.197 0.593 -0.243 1.00 0.00 C ATOM 119 C HIS A 8 11.415 -0.728 -0.079 1.00 0.00 C ATOM 120 O HIS A 8 10.857 -1.242 -1.033 1.00 0.00 O ATOM 121 CB HIS A 8 13.708 0.294 -0.165 1.00 0.00 C ATOM 122 CG HIS A 8 14.255 0.045 -1.544 1.00 0.00 C ATOM 123 ND1 HIS A 8 14.481 1.074 -2.445 1.00 0.00 N ATOM 124 CD2 HIS A 8 14.633 -1.106 -2.186 1.00 0.00 C ATOM 125 CE1 HIS A 8 14.975 0.525 -3.570 1.00 0.00 C ATOM 126 NE2 HIS A 8 15.087 -0.802 -3.464 1.00 0.00 N ATOM 0 H HIS A 8 11.196 1.156 1.562 1.00 0.00 H new ATOM 0 HA HIS A 8 11.958 1.043 -1.207 1.00 0.00 H new ATOM 0 HB2 HIS A 8 14.230 1.133 0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 8 13.883 -0.577 0.467 1.00 0.00 H new ATOM 0 HD1 HIS A 8 14.305 2.066 -2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 8 14.585 -2.098 -1.763 1.00 0.00 H new ATOM 0 HE1 HIS A 8 15.247 1.088 -4.450 1.00 0.00 H new ATOM 134 N ASN A 9 11.392 -1.273 1.131 1.00 0.00 N ATOM 135 CA ASN A 9 10.673 -2.564 1.409 1.00 0.00 C ATOM 136 C ASN A 9 9.154 -2.416 1.186 1.00 0.00 C ATOM 137 O ASN A 9 8.555 -3.276 0.574 1.00 0.00 O ATOM 138 CB ASN A 9 10.933 -2.993 2.863 1.00 0.00 C ATOM 139 CG ASN A 9 12.187 -3.871 2.931 1.00 0.00 C ATOM 140 OD1 ASN A 9 13.241 -3.415 3.324 1.00 0.00 O ATOM 141 ND2 ASN A 9 12.120 -5.122 2.563 1.00 0.00 N ATOM 0 H ASN A 9 11.851 -0.865 1.946 1.00 0.00 H new ATOM 0 HA ASN A 9 11.051 -3.320 0.720 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.060 -2.113 3.494 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.073 -3.541 3.249 1.00 0.00 H new ATOM 0 HD21 ASN A 9 12.951 -5.712 2.607 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.236 -5.510 2.232 1.00 0.00 H new ATOM 148 N LEU A 10 8.536 -1.345 1.683 1.00 0.00 N ATOM 149 CA LEU A 10 7.043 -1.138 1.512 1.00 0.00 C ATOM 150 C LEU A 10 6.646 -1.276 0.026 1.00 0.00 C ATOM 151 O LEU A 10 7.099 -0.516 -0.818 1.00 0.00 O ATOM 152 CB LEU A 10 6.646 0.258 2.030 1.00 0.00 C ATOM 153 CG LEU A 10 5.229 0.209 2.622 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.306 -0.005 4.136 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.503 1.529 2.332 1.00 0.00 C ATOM 0 H LEU A 10 9.008 -0.604 2.202 1.00 0.00 H new ATOM 0 HA LEU A 10 6.517 -1.900 2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.355 0.590 2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.686 0.983 1.217 1.00 0.00 H new ATOM 0 HG LEU A 10 4.681 -0.616 2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.298 -0.039 4.550 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.816 -0.945 4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.858 0.817 4.592 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.498 1.492 2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.055 2.354 2.782 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.440 1.680 1.254 1.00 0.00 H new ATOM 167 N GLY A 11 5.832 -2.271 -0.293 1.00 0.00 N ATOM 168 CA GLY A 11 5.414 -2.516 -1.719 1.00 0.00 C ATOM 169 C GLY A 11 6.314 -3.609 -2.335 1.00 0.00 C ATOM 170 O GLY A 11 5.819 -4.530 -2.965 1.00 0.00 O ATOM 0 H GLY A 11 5.439 -2.927 0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.370 -2.826 -1.756 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.494 -1.595 -2.297 1.00 0.00 H new ATOM 174 N LYS A 12 7.629 -3.524 -2.135 1.00 0.00 N ATOM 175 CA LYS A 12 8.577 -4.567 -2.675 1.00 0.00 C ATOM 176 C LYS A 12 8.335 -5.895 -1.929 1.00 0.00 C ATOM 177 O LYS A 12 8.065 -6.911 -2.549 1.00 0.00 O ATOM 178 CB LYS A 12 10.036 -4.109 -2.473 1.00 0.00 C ATOM 179 CG LYS A 12 10.836 -4.308 -3.767 1.00 0.00 C ATOM 180 CD LYS A 12 10.782 -3.030 -4.619 1.00 0.00 C ATOM 181 CE LYS A 12 11.984 -2.129 -4.292 1.00 0.00 C ATOM 182 NZ LYS A 12 13.127 -2.460 -5.197 1.00 0.00 N ATOM 0 H LYS A 12 8.080 -2.770 -1.617 1.00 0.00 H new ATOM 0 HA LYS A 12 8.401 -4.706 -3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.058 -3.059 -2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.494 -4.676 -1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.871 -4.554 -3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.430 -5.148 -4.330 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.788 -3.288 -5.678 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.852 -2.494 -4.427 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.707 -1.081 -4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.280 -2.266 -3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.992 -2.001 -4.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.266 -3.490 -5.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.919 -2.119 -6.157 1.00 0.00 H new ATOM 196 N HIS A 13 8.385 -5.875 -0.599 1.00 0.00 N ATOM 197 CA HIS A 13 8.109 -7.120 0.208 1.00 0.00 C ATOM 198 C HIS A 13 6.577 -7.385 0.315 1.00 0.00 C ATOM 199 O HIS A 13 6.168 -8.380 0.888 1.00 0.00 O ATOM 200 CB HIS A 13 8.740 -7.005 1.623 1.00 0.00 C ATOM 201 CG HIS A 13 8.150 -5.872 2.458 1.00 0.00 C ATOM 202 ND1 HIS A 13 8.745 -5.466 3.643 1.00 0.00 N ATOM 203 CD2 HIS A 13 7.040 -5.067 2.312 1.00 0.00 C ATOM 204 CE1 HIS A 13 8.001 -4.468 4.154 1.00 0.00 C ATOM 205 NE2 HIS A 13 6.952 -4.186 3.384 1.00 0.00 N ATOM 0 H HIS A 13 8.605 -5.048 -0.045 1.00 0.00 H new ATOM 0 HA HIS A 13 8.566 -7.965 -0.307 1.00 0.00 H new ATOM 0 HB2 HIS A 13 8.601 -7.947 2.153 1.00 0.00 H new ATOM 0 HB3 HIS A 13 9.814 -6.851 1.522 1.00 0.00 H new ATOM 0 HD1 HIS A 13 9.594 -5.854 4.054 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.343 -5.114 1.488 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.228 -3.957 5.078 1.00 0.00 H new ATOM 213 N LEU A 14 5.737 -6.500 -0.232 1.00 0.00 N ATOM 214 CA LEU A 14 4.249 -6.671 -0.182 1.00 0.00 C ATOM 215 C LEU A 14 3.848 -7.985 -0.900 1.00 0.00 C ATOM 216 O LEU A 14 4.310 -8.253 -1.997 1.00 0.00 O ATOM 217 CB LEU A 14 3.603 -5.450 -0.879 1.00 0.00 C ATOM 218 CG LEU A 14 2.089 -5.568 -0.828 1.00 0.00 C ATOM 219 CD1 LEU A 14 1.568 -5.195 0.558 1.00 0.00 C ATOM 220 CD2 LEU A 14 1.414 -4.673 -1.889 1.00 0.00 C ATOM 0 H LEU A 14 6.043 -5.656 -0.716 1.00 0.00 H new ATOM 0 HA LEU A 14 3.904 -6.732 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.922 -4.530 -0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.938 -5.392 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 14 1.838 -6.607 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.482 -5.286 0.575 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.000 -5.865 1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.850 -4.168 0.788 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.332 -4.783 -1.823 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.684 -3.632 -1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.749 -4.971 -2.883 1.00 0.00 H new ATOM 232 N ASN A 15 3.011 -8.810 -0.275 1.00 0.00 N ATOM 233 CA ASN A 15 2.601 -10.119 -0.915 1.00 0.00 C ATOM 234 C ASN A 15 1.346 -10.730 -0.240 1.00 0.00 C ATOM 235 O ASN A 15 1.095 -10.524 0.935 1.00 0.00 O ATOM 236 CB ASN A 15 3.774 -11.123 -0.823 1.00 0.00 C ATOM 237 CG ASN A 15 4.002 -11.565 0.637 1.00 0.00 C ATOM 238 OD1 ASN A 15 3.615 -12.651 1.015 1.00 0.00 O ATOM 239 ND2 ASN A 15 4.613 -10.771 1.473 1.00 0.00 N ATOM 0 H ASN A 15 2.600 -8.632 0.641 1.00 0.00 H new ATOM 0 HA ASN A 15 2.352 -9.917 -1.957 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.563 -11.994 -1.443 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.682 -10.665 -1.215 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.763 -11.065 2.438 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.941 -9.857 1.161 1.00 0.00 H new ATOM 246 N SER A 16 0.585 -11.514 -1.003 1.00 0.00 N ATOM 247 CA SER A 16 -0.652 -12.218 -0.486 1.00 0.00 C ATOM 248 C SER A 16 -1.635 -11.229 0.215 1.00 0.00 C ATOM 249 O SER A 16 -1.880 -10.152 -0.302 1.00 0.00 O ATOM 250 CB SER A 16 -0.195 -13.355 0.454 1.00 0.00 C ATOM 251 OG SER A 16 -1.256 -14.289 0.616 1.00 0.00 O ATOM 0 H SER A 16 0.780 -11.696 -1.987 1.00 0.00 H new ATOM 0 HA SER A 16 -1.214 -12.640 -1.319 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.682 -13.853 0.041 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.096 -12.947 1.422 1.00 0.00 H new ATOM 0 HG SER A 16 -0.967 -15.012 1.211 1.00 0.00 H new ATOM 257 N MET A 17 -2.211 -11.589 1.372 1.00 0.00 N ATOM 258 CA MET A 17 -3.181 -10.676 2.101 1.00 0.00 C ATOM 259 C MET A 17 -2.549 -9.318 2.410 1.00 0.00 C ATOM 260 O MET A 17 -3.208 -8.305 2.355 1.00 0.00 O ATOM 261 CB MET A 17 -3.664 -11.331 3.409 1.00 0.00 C ATOM 262 CG MET A 17 -2.483 -11.747 4.309 1.00 0.00 C ATOM 263 SD MET A 17 -2.315 -10.568 5.676 1.00 0.00 S ATOM 264 CE MET A 17 -3.029 -11.608 6.972 1.00 0.00 C ATOM 0 H MET A 17 -2.044 -12.482 1.837 1.00 0.00 H new ATOM 0 HA MET A 17 -4.034 -10.516 1.441 1.00 0.00 H new ATOM 0 HB2 MET A 17 -4.306 -10.635 3.949 1.00 0.00 H new ATOM 0 HB3 MET A 17 -4.270 -12.207 3.175 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.647 -12.751 4.700 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.562 -11.778 3.727 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.024 -11.066 7.918 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.054 -11.866 6.708 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.440 -12.520 7.073 1.00 0.00 H new ATOM 274 N GLU A 18 -1.279 -9.301 2.689 1.00 0.00 N ATOM 275 CA GLU A 18 -0.561 -7.994 2.945 1.00 0.00 C ATOM 276 C GLU A 18 -0.689 -7.128 1.692 1.00 0.00 C ATOM 277 O GLU A 18 -0.965 -5.943 1.760 1.00 0.00 O ATOM 278 CB GLU A 18 0.944 -8.201 3.198 1.00 0.00 C ATOM 279 CG GLU A 18 1.193 -9.261 4.281 1.00 0.00 C ATOM 280 CD GLU A 18 2.633 -9.136 4.796 1.00 0.00 C ATOM 281 OE1 GLU A 18 3.535 -9.561 4.092 1.00 0.00 O ATOM 282 OE2 GLU A 18 2.807 -8.617 5.887 1.00 0.00 O ATOM 0 H GLU A 18 -0.692 -10.133 2.754 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.008 -7.533 3.826 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.431 -8.505 2.271 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.396 -7.257 3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.489 -9.130 5.103 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.026 -10.258 3.874 1.00 0.00 H new ATOM 289 N ARG A 19 -0.493 -7.766 0.555 1.00 0.00 N ATOM 290 CA ARG A 19 -0.557 -7.107 -0.797 1.00 0.00 C ATOM 291 C ARG A 19 -1.879 -6.512 -1.146 1.00 0.00 C ATOM 292 O ARG A 19 -1.967 -5.757 -2.111 1.00 0.00 O ATOM 293 CB ARG A 19 -0.122 -8.117 -1.882 1.00 0.00 C ATOM 294 CG ARG A 19 0.514 -7.405 -3.083 1.00 0.00 C ATOM 295 CD ARG A 19 0.911 -8.431 -4.146 1.00 0.00 C ATOM 296 NE ARG A 19 1.884 -7.808 -5.100 1.00 0.00 N ATOM 297 CZ ARG A 19 3.147 -7.671 -4.769 1.00 0.00 C ATOM 298 NH1 ARG A 19 3.968 -8.687 -4.885 1.00 0.00 N ATOM 299 NH2 ARG A 19 3.585 -6.513 -4.332 1.00 0.00 N ATOM 0 H ARG A 19 -0.282 -8.763 0.510 1.00 0.00 H new ATOM 0 HA ARG A 19 0.130 -6.262 -0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.589 -8.826 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.986 -8.693 -2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.188 -6.685 -3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.391 -6.844 -2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.357 -9.306 -3.674 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.027 -8.775 -4.683 1.00 0.00 H new ATOM 0 HE ARG A 19 1.563 -7.488 -6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.625 -9.583 -5.232 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.949 -8.582 -4.628 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.945 -5.723 -4.251 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.566 -6.403 -4.074 1.00 0.00 H new ATOM 313 N VAL A 20 -2.876 -6.797 -0.407 1.00 0.00 N ATOM 314 CA VAL A 20 -4.174 -6.222 -0.720 1.00 0.00 C ATOM 315 C VAL A 20 -4.444 -4.996 0.150 1.00 0.00 C ATOM 316 O VAL A 20 -4.984 -4.025 -0.316 1.00 0.00 O ATOM 317 CB VAL A 20 -5.202 -7.340 -0.544 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.654 -7.419 0.901 1.00 0.00 C ATOM 319 CG2 VAL A 20 -6.400 -7.143 -1.479 1.00 0.00 C ATOM 0 H VAL A 20 -2.849 -7.409 0.408 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.224 -5.853 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.726 -8.284 -0.810 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.386 -8.220 1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.795 -7.623 1.540 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.107 -6.471 1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.114 -7.953 -1.331 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.881 -6.190 -1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.058 -7.145 -2.514 1.00 0.00 H new ATOM 329 N GLU A 21 -4.025 -5.047 1.382 1.00 0.00 N ATOM 330 CA GLU A 21 -4.181 -3.866 2.317 1.00 0.00 C ATOM 331 C GLU A 21 -3.417 -2.678 1.682 1.00 0.00 C ATOM 332 O GLU A 21 -3.896 -1.560 1.656 1.00 0.00 O ATOM 333 CB GLU A 21 -3.600 -4.223 3.708 1.00 0.00 C ATOM 334 CG GLU A 21 -3.444 -2.974 4.617 1.00 0.00 C ATOM 335 CD GLU A 21 -4.711 -2.091 4.623 1.00 0.00 C ATOM 336 OE1 GLU A 21 -5.794 -2.615 4.840 1.00 0.00 O ATOM 337 OE2 GLU A 21 -4.571 -0.897 4.418 1.00 0.00 O ATOM 0 H GLU A 21 -3.574 -5.861 1.799 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.230 -3.603 2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.252 -4.947 4.197 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.629 -4.702 3.582 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.222 -3.294 5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.594 -2.383 4.276 1.00 0.00 H new ATOM 344 N TRP A 22 -2.256 -2.965 1.118 1.00 0.00 N ATOM 345 CA TRP A 22 -1.421 -1.943 0.403 1.00 0.00 C ATOM 346 C TRP A 22 -2.211 -1.386 -0.788 1.00 0.00 C ATOM 347 O TRP A 22 -2.475 -0.200 -0.866 1.00 0.00 O ATOM 348 CB TRP A 22 -0.191 -2.678 -0.122 1.00 0.00 C ATOM 349 CG TRP A 22 0.950 -1.745 -0.346 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.955 -1.512 0.524 1.00 0.00 C ATOM 351 CD2 TRP A 22 1.229 -0.943 -1.523 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.825 -0.595 -0.040 1.00 0.00 N ATOM 353 CE2 TRP A 22 2.419 -0.216 -1.302 1.00 0.00 C ATOM 354 CE3 TRP A 22 0.562 -0.774 -2.750 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.932 0.654 -2.264 1.00 0.00 C ATOM 356 CZ3 TRP A 22 1.075 0.098 -3.722 1.00 0.00 C ATOM 357 CH2 TRP A 22 2.258 0.811 -3.479 1.00 0.00 C ATOM 0 H TRP A 22 -1.845 -3.898 1.128 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.148 -1.121 1.065 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.103 -3.450 0.589 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.439 -3.182 -1.056 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.063 -1.966 1.498 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.664 -0.243 0.421 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -0.350 -1.319 -2.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.843 1.202 -2.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.557 0.221 -4.661 1.00 0.00 H new ATOM 0 HH2 TRP A 22 2.648 1.481 -4.230 1.00 0.00 H new ATOM 368 N LEU A 23 -2.587 -2.266 -1.707 1.00 0.00 N ATOM 369 CA LEU A 23 -3.379 -1.859 -2.922 1.00 0.00 C ATOM 370 C LEU A 23 -4.720 -1.203 -2.494 1.00 0.00 C ATOM 371 O LEU A 23 -5.223 -0.332 -3.176 1.00 0.00 O ATOM 372 CB LEU A 23 -3.587 -3.116 -3.829 1.00 0.00 C ATOM 373 CG LEU A 23 -4.970 -3.788 -3.650 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.024 -3.083 -4.518 1.00 0.00 C ATOM 375 CD2 LEU A 23 -4.869 -5.255 -4.079 1.00 0.00 C ATOM 0 H LEU A 23 -2.373 -3.262 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.838 -1.110 -3.500 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.466 -2.825 -4.872 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.807 -3.845 -3.609 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.268 -3.717 -2.604 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.991 -3.567 -4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.097 -2.036 -4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.732 -3.145 -5.566 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.839 -5.737 -3.957 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.567 -5.308 -5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.130 -5.765 -3.461 1.00 0.00 H new ATOM 387 N ARG A 24 -5.274 -1.615 -1.362 1.00 0.00 N ATOM 388 CA ARG A 24 -6.567 -1.043 -0.848 1.00 0.00 C ATOM 389 C ARG A 24 -6.326 0.383 -0.313 1.00 0.00 C ATOM 390 O ARG A 24 -7.101 1.279 -0.585 1.00 0.00 O ATOM 391 CB ARG A 24 -7.103 -1.964 0.274 1.00 0.00 C ATOM 392 CG ARG A 24 -8.374 -1.382 0.922 1.00 0.00 C ATOM 393 CD ARG A 24 -8.202 -1.327 2.448 1.00 0.00 C ATOM 394 NE ARG A 24 -7.119 -0.354 2.805 1.00 0.00 N ATOM 395 CZ ARG A 24 -7.412 0.797 3.351 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.080 1.697 2.670 1.00 0.00 N ATOM 397 NH2 ARG A 24 -7.026 1.049 4.577 1.00 0.00 N ATOM 0 H ARG A 24 -4.871 -2.338 -0.766 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.302 -0.987 -1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.321 -2.950 -0.136 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.334 -2.098 1.035 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.567 -0.382 0.532 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.238 -1.996 0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.139 -1.029 2.918 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.954 -2.317 2.831 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.145 -0.592 2.620 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.372 1.499 1.713 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.308 2.595 3.098 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.500 0.349 5.100 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.251 1.945 5.009 1.00 0.00 H new ATOM 411 N LYS A 25 -5.258 0.587 0.441 1.00 0.00 N ATOM 412 CA LYS A 25 -4.947 1.947 0.999 1.00 0.00 C ATOM 413 C LYS A 25 -4.538 2.898 -0.127 1.00 0.00 C ATOM 414 O LYS A 25 -5.035 4.002 -0.209 1.00 0.00 O ATOM 415 CB LYS A 25 -3.819 1.826 2.047 1.00 0.00 C ATOM 416 CG LYS A 25 -3.537 3.187 2.713 1.00 0.00 C ATOM 417 CD LYS A 25 -4.759 3.664 3.519 1.00 0.00 C ATOM 418 CE LYS A 25 -4.940 5.180 3.341 1.00 0.00 C ATOM 419 NZ LYS A 25 -5.896 5.455 2.226 1.00 0.00 N ATOM 0 H LYS A 25 -4.587 -0.139 0.692 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.836 2.354 1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.100 1.096 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.912 1.456 1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.672 3.103 3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.287 3.925 1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.654 3.140 3.184 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.626 3.426 4.574 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.311 5.621 4.266 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.978 5.647 3.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.922 6.477 2.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.586 4.950 1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.846 5.129 2.495 1.00 0.00 H new ATOM 433 N LYS A 26 -3.660 2.454 -0.992 1.00 0.00 N ATOM 434 CA LYS A 26 -3.191 3.295 -2.161 1.00 0.00 C ATOM 435 C LYS A 26 -4.383 3.699 -3.038 1.00 0.00 C ATOM 436 O LYS A 26 -4.503 4.845 -3.441 1.00 0.00 O ATOM 437 CB LYS A 26 -2.151 2.520 -2.990 1.00 0.00 C ATOM 438 CG LYS A 26 -0.735 2.954 -2.580 1.00 0.00 C ATOM 439 CD LYS A 26 -0.323 2.247 -1.277 1.00 0.00 C ATOM 440 CE LYS A 26 0.402 3.225 -0.346 1.00 0.00 C ATOM 441 NZ LYS A 26 -0.596 4.058 0.394 1.00 0.00 N ATOM 0 H LYS A 26 -3.235 1.528 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.723 4.201 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.273 1.448 -2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.306 2.707 -4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.028 2.712 -3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.703 4.035 -2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.205 1.846 -0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.326 1.401 -1.504 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.024 2.675 0.360 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.067 3.867 -0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.097 4.742 0.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.195 4.569 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.191 3.443 0.985 1.00 0.00 H new ATOM 455 N LEU A 27 -5.282 2.776 -3.272 1.00 0.00 N ATOM 456 CA LEU A 27 -6.530 3.079 -4.060 1.00 0.00 C ATOM 457 C LEU A 27 -7.425 4.007 -3.213 1.00 0.00 C ATOM 458 O LEU A 27 -8.062 4.897 -3.731 1.00 0.00 O ATOM 459 CB LEU A 27 -7.298 1.777 -4.383 1.00 0.00 C ATOM 460 CG LEU A 27 -7.135 1.382 -5.866 1.00 0.00 C ATOM 461 CD1 LEU A 27 -7.764 2.450 -6.770 1.00 0.00 C ATOM 462 CD2 LEU A 27 -5.648 1.217 -6.219 1.00 0.00 C ATOM 0 H LEU A 27 -5.209 1.811 -2.949 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.259 3.560 -5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -6.933 0.970 -3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.355 1.910 -4.154 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.643 0.431 -6.026 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.643 2.160 -7.814 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.825 2.542 -6.540 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.271 3.407 -6.599 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.552 0.938 -7.268 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.126 2.158 -6.044 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.210 0.438 -5.595 1.00 0.00 H new ATOM 474 N GLN A 28 -7.431 3.820 -1.901 1.00 0.00 N ATOM 475 CA GLN A 28 -8.231 4.693 -0.978 1.00 0.00 C ATOM 476 C GLN A 28 -7.459 6.008 -0.634 1.00 0.00 C ATOM 477 O GLN A 28 -7.823 6.714 0.294 1.00 0.00 O ATOM 478 CB GLN A 28 -8.507 3.877 0.299 1.00 0.00 C ATOM 479 CG GLN A 28 -9.592 4.536 1.156 1.00 0.00 C ATOM 480 CD GLN A 28 -10.747 3.554 1.393 1.00 0.00 C ATOM 481 OE1 GLN A 28 -11.346 3.062 0.458 1.00 0.00 O ATOM 482 NE2 GLN A 28 -11.090 3.243 2.613 1.00 0.00 N ATOM 0 H GLN A 28 -6.904 3.085 -1.430 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.164 4.990 -1.456 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.817 2.868 0.028 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.589 3.784 0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.171 4.851 2.111 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.963 5.433 0.660 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.591 3.652 3.403 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.857 2.591 2.777 1.00 0.00 H new ATOM 491 N ASP A 29 -6.411 6.341 -1.379 1.00 0.00 N ATOM 492 CA ASP A 29 -5.620 7.588 -1.116 1.00 0.00 C ATOM 493 C ASP A 29 -5.889 8.629 -2.208 1.00 0.00 C ATOM 494 O ASP A 29 -6.201 9.773 -1.921 1.00 0.00 O ATOM 495 CB ASP A 29 -4.111 7.252 -1.088 1.00 0.00 C ATOM 496 CG ASP A 29 -3.649 6.877 0.332 1.00 0.00 C ATOM 497 OD1 ASP A 29 -3.916 7.632 1.256 1.00 0.00 O ATOM 498 OD2 ASP A 29 -3.017 5.845 0.468 1.00 0.00 O ATOM 0 H ASP A 29 -6.074 5.787 -2.166 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.923 7.997 -0.152 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.907 6.426 -1.769 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.539 8.108 -1.445 1.00 0.00 H new ATOM 503 N VAL A 30 -5.757 8.227 -3.445 1.00 0.00 N ATOM 504 CA VAL A 30 -5.978 9.164 -4.613 1.00 0.00 C ATOM 505 C VAL A 30 -7.368 8.918 -5.274 1.00 0.00 C ATOM 506 O VAL A 30 -7.575 9.249 -6.432 1.00 0.00 O ATOM 507 CB VAL A 30 -4.851 8.969 -5.665 1.00 0.00 C ATOM 508 CG1 VAL A 30 -4.764 10.204 -6.573 1.00 0.00 C ATOM 509 CG2 VAL A 30 -3.487 8.769 -4.980 1.00 0.00 C ATOM 0 H VAL A 30 -5.502 7.276 -3.710 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.955 10.188 -4.239 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.092 8.083 -6.253 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.972 10.060 -7.308 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.715 10.345 -7.087 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.544 11.084 -5.970 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.715 8.635 -5.738 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.252 9.644 -4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.526 7.886 -4.342 1.00 0.00 H new ATOM 519 N HIS A 31 -8.320 8.353 -4.546 1.00 0.00 N ATOM 520 CA HIS A 31 -9.693 8.093 -5.126 1.00 0.00 C ATOM 521 C HIS A 31 -10.781 8.405 -4.083 1.00 0.00 C ATOM 522 O HIS A 31 -11.763 9.056 -4.399 1.00 0.00 O ATOM 523 CB HIS A 31 -9.826 6.620 -5.563 1.00 0.00 C ATOM 524 CG HIS A 31 -8.804 6.291 -6.625 1.00 0.00 C ATOM 525 ND1 HIS A 31 -7.491 5.961 -6.317 1.00 0.00 N ATOM 526 CD2 HIS A 31 -8.885 6.249 -7.994 1.00 0.00 C ATOM 527 CE1 HIS A 31 -6.844 5.741 -7.474 1.00 0.00 C ATOM 528 NE2 HIS A 31 -7.648 5.902 -8.527 1.00 0.00 N ATOM 0 H HIS A 31 -8.204 8.061 -3.576 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.821 8.741 -5.993 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.689 5.965 -4.702 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.830 6.437 -5.946 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.090 5.897 -5.381 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.775 6.454 -8.571 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.802 5.468 -7.543 1.00 0.00 H new ATOM 536 N ASN A 32 -10.619 7.935 -2.851 1.00 0.00 N ATOM 537 CA ASN A 32 -11.641 8.188 -1.779 1.00 0.00 C ATOM 538 C ASN A 32 -11.502 9.637 -1.259 1.00 0.00 C ATOM 539 O ASN A 32 -10.814 9.901 -0.281 1.00 0.00 O ATOM 540 CB ASN A 32 -11.438 7.178 -0.633 1.00 0.00 C ATOM 541 CG ASN A 32 -12.146 5.856 -0.967 1.00 0.00 C ATOM 542 OD1 ASN A 32 -13.132 5.515 -0.350 1.00 0.00 O ATOM 543 ND2 ASN A 32 -11.683 5.089 -1.922 1.00 0.00 N ATOM 0 H ASN A 32 -9.815 7.385 -2.549 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.644 8.062 -2.187 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -10.374 7.001 -0.477 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -11.833 7.587 0.297 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -12.152 4.210 -2.143 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -10.854 5.370 -2.445 1.00 0.00 H new ATOM 550 N PHE A 33 -12.153 10.576 -1.928 1.00 0.00 N ATOM 551 CA PHE A 33 -12.087 12.020 -1.519 1.00 0.00 C ATOM 552 C PHE A 33 -13.286 12.779 -2.127 1.00 0.00 C ATOM 553 O PHE A 33 -13.325 13.020 -3.324 1.00 0.00 O ATOM 554 CB PHE A 33 -10.760 12.636 -2.012 1.00 0.00 C ATOM 555 CG PHE A 33 -10.553 14.000 -1.384 1.00 0.00 C ATOM 556 CD1 PHE A 33 -10.178 14.105 -0.037 1.00 0.00 C ATOM 557 CD2 PHE A 33 -10.740 15.158 -2.150 1.00 0.00 C ATOM 558 CE1 PHE A 33 -9.991 15.366 0.540 1.00 0.00 C ATOM 559 CE2 PHE A 33 -10.552 16.417 -1.571 1.00 0.00 C ATOM 560 CZ PHE A 33 -10.178 16.522 -0.227 1.00 0.00 C ATOM 0 H PHE A 33 -12.732 10.395 -2.748 1.00 0.00 H new ATOM 0 HA PHE A 33 -12.130 12.098 -0.433 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.928 11.979 -1.756 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.773 12.726 -3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -10.034 13.213 0.555 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.029 15.078 -3.187 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -9.702 15.447 1.578 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -10.696 17.309 -2.162 1.00 0.00 H new ATOM 0 HZ PHE A 33 -10.034 17.495 0.219 1.00 0.00 H new ATOM 570 N VAL A 34 -14.259 13.144 -1.292 1.00 0.00 N ATOM 571 CA VAL A 34 -15.499 13.890 -1.747 1.00 0.00 C ATOM 572 C VAL A 34 -16.411 12.959 -2.577 1.00 0.00 C ATOM 573 O VAL A 34 -15.965 12.255 -3.470 1.00 0.00 O ATOM 574 CB VAL A 34 -15.141 15.158 -2.565 1.00 0.00 C ATOM 575 CG1 VAL A 34 -16.405 15.988 -2.824 1.00 0.00 C ATOM 576 CG2 VAL A 34 -14.136 16.025 -1.790 1.00 0.00 C ATOM 0 H VAL A 34 -14.240 12.949 -0.291 1.00 0.00 H new ATOM 0 HA VAL A 34 -16.034 14.213 -0.854 1.00 0.00 H new ATOM 0 HB VAL A 34 -14.701 14.843 -3.511 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -16.145 16.877 -3.399 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -17.124 15.391 -3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -16.845 16.287 -1.873 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -13.893 16.912 -2.375 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -14.574 16.327 -0.839 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -13.227 15.452 -1.606 1.00 0.00 H new ATOM 586 N ALA A 35 -17.695 12.970 -2.278 1.00 0.00 N ATOM 587 CA ALA A 35 -18.681 12.120 -3.015 1.00 0.00 C ATOM 588 C ALA A 35 -20.072 12.766 -2.936 1.00 0.00 C ATOM 589 O ALA A 35 -20.474 13.264 -1.895 1.00 0.00 O ATOM 590 CB ALA A 35 -18.737 10.721 -2.399 1.00 0.00 C ATOM 0 H ALA A 35 -18.103 13.544 -1.540 1.00 0.00 H new ATOM 0 HA ALA A 35 -18.369 12.038 -4.056 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -19.458 10.112 -2.944 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -17.752 10.258 -2.458 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -19.041 10.795 -1.355 1.00 0.00 H new ATOM 596 N LEU A 36 -20.783 12.749 -4.047 1.00 0.00 N ATOM 597 CA LEU A 36 -22.175 13.344 -4.159 1.00 0.00 C ATOM 598 C LEU A 36 -22.096 14.886 -4.264 1.00 0.00 C ATOM 599 O LEU A 36 -22.591 15.410 -5.249 1.00 0.00 O ATOM 600 CB LEU A 36 -23.066 12.927 -2.955 1.00 0.00 C ATOM 601 CG LEU A 36 -24.467 12.463 -3.414 1.00 0.00 C ATOM 602 CD1 LEU A 36 -25.154 13.551 -4.255 1.00 0.00 C ATOM 603 CD2 LEU A 36 -24.353 11.172 -4.236 1.00 0.00 C ATOM 604 OXT LEU A 36 -21.547 15.518 -3.369 1.00 0.00 O ATOM 0 H LEU A 36 -20.447 12.333 -4.915 1.00 0.00 H new ATOM 0 HA LEU A 36 -22.634 12.953 -5.067 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -22.579 12.123 -2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -23.168 13.768 -2.269 1.00 0.00 H new ATOM 0 HG LEU A 36 -25.070 12.274 -2.526 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -26.138 13.202 -4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -25.262 14.457 -3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -24.549 13.766 -5.136 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -25.346 10.854 -4.554 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -23.732 11.353 -5.113 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -23.900 10.391 -3.625 1.00 0.00 H new TER 616 LEU A 36