USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 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 10 ASN : amide:sc= -0.7 K(o=-1.1,f=-4.1) USER MOD Set 1.2: A 14 HIS : no HE2:sc= -0.243 K(o=-1.1,f=-4.4) USER MOD Set 1.3: A 18 MET CE :methyl 161:sc= -0.133 (180deg=-0.0103) USER MOD Single : A 1 SER N :NH3+ 172:sc= 0.537 (180deg=0.503) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 24:sc= 0.247 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0.156 K(o=0.16,f=-2.4!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -175:sc= -0.141 (180deg=-0.156) USER MOD Single : A 27 LYS NZ :NH3+ -136:sc= 0.23 (180deg=-0.943) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.153 F(o=-0.68,f=-0.15) USER MOD Single : A 32 HIS : no HD1:sc= -0.556 K(o=-0.56,f=-1.4) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.924 13.550 -24.013 1.00 0.00 N ATOM 2 CA SER A 1 11.824 12.350 -23.933 1.00 0.00 C ATOM 3 C SER A 1 12.100 11.983 -22.461 1.00 0.00 C ATOM 4 O SER A 1 12.165 12.853 -21.609 1.00 0.00 O ATOM 5 CB SER A 1 13.154 12.644 -24.649 1.00 0.00 C ATOM 6 OG SER A 1 13.757 13.813 -24.093 1.00 0.00 O ATOM 0 H1 SER A 1 10.856 13.868 -25.001 1.00 0.00 H new ATOM 0 H2 SER A 1 9.977 13.298 -23.664 1.00 0.00 H new ATOM 0 H3 SER A 1 11.315 14.317 -23.429 1.00 0.00 H new ATOM 0 HA SER A 1 11.328 11.510 -24.420 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.828 11.793 -24.547 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.979 12.786 -25.715 1.00 0.00 H new ATOM 0 HG SER A 1 14.604 13.994 -24.552 1.00 0.00 H new ATOM 14 N VAL A 2 12.267 10.690 -22.176 1.00 0.00 N ATOM 15 CA VAL A 2 12.557 10.171 -20.772 1.00 0.00 C ATOM 16 C VAL A 2 11.288 10.153 -19.903 1.00 0.00 C ATOM 17 O VAL A 2 10.924 9.125 -19.356 1.00 0.00 O ATOM 18 CB VAL A 2 13.682 10.983 -20.071 1.00 0.00 C ATOM 19 CG1 VAL A 2 14.077 10.301 -18.754 1.00 0.00 C ATOM 20 CG2 VAL A 2 14.921 11.060 -20.977 1.00 0.00 C ATOM 0 H VAL A 2 12.212 9.954 -22.880 1.00 0.00 H new ATOM 0 HA VAL A 2 12.908 9.146 -20.887 1.00 0.00 H new ATOM 0 HB VAL A 2 13.310 11.988 -19.871 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.866 10.876 -18.269 1.00 0.00 H new ATOM 0 HG12 VAL A 2 13.209 10.249 -18.097 1.00 0.00 H new ATOM 0 HG13 VAL A 2 14.437 9.293 -18.960 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.703 11.631 -20.476 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.283 10.053 -21.184 1.00 0.00 H new ATOM 0 HG23 VAL A 2 14.657 11.551 -21.914 1.00 0.00 H new ATOM 30 N SER A 3 10.635 11.279 -19.776 1.00 0.00 N ATOM 31 CA SER A 3 9.378 11.393 -18.942 1.00 0.00 C ATOM 32 C SER A 3 8.241 10.489 -19.455 1.00 0.00 C ATOM 33 O SER A 3 7.343 10.153 -18.706 1.00 0.00 O ATOM 34 CB SER A 3 8.900 12.856 -18.900 1.00 0.00 C ATOM 35 OG SER A 3 8.903 13.409 -20.217 1.00 0.00 O ATOM 0 H SER A 3 10.920 12.151 -20.223 1.00 0.00 H new ATOM 0 HA SER A 3 9.633 11.055 -17.937 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.897 12.907 -18.477 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.550 13.441 -18.250 1.00 0.00 H new ATOM 0 HG SER A 3 8.832 12.687 -20.875 1.00 0.00 H new ATOM 41 N GLU A 4 8.296 10.078 -20.697 1.00 0.00 N ATOM 42 CA GLU A 4 7.248 9.160 -21.271 1.00 0.00 C ATOM 43 C GLU A 4 7.378 7.778 -20.599 1.00 0.00 C ATOM 44 O GLU A 4 6.385 7.144 -20.283 1.00 0.00 O ATOM 45 CB GLU A 4 7.448 9.015 -22.790 1.00 0.00 C ATOM 46 CG GLU A 4 7.103 10.337 -23.499 1.00 0.00 C ATOM 47 CD GLU A 4 8.378 11.163 -23.724 1.00 0.00 C ATOM 48 OE1 GLU A 4 9.030 10.949 -24.732 1.00 0.00 O ATOM 49 OE2 GLU A 4 8.679 11.995 -22.883 1.00 0.00 O ATOM 0 H GLU A 4 9.032 10.341 -21.353 1.00 0.00 H new ATOM 0 HA GLU A 4 6.257 9.575 -21.085 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.480 8.738 -23.004 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.817 8.213 -23.173 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.620 10.131 -24.454 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.393 10.906 -22.899 1.00 0.00 H new ATOM 56 N ILE A 5 8.605 7.337 -20.344 1.00 0.00 N ATOM 57 CA ILE A 5 8.837 6.021 -19.654 1.00 0.00 C ATOM 58 C ILE A 5 8.692 6.239 -18.133 1.00 0.00 C ATOM 59 O ILE A 5 8.123 5.412 -17.445 1.00 0.00 O ATOM 60 CB ILE A 5 10.255 5.485 -19.980 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.502 5.452 -21.510 1.00 0.00 C ATOM 62 CG2 ILE A 5 10.429 4.069 -19.405 1.00 0.00 C ATOM 63 CD1 ILE A 5 9.407 4.650 -22.236 1.00 0.00 C ATOM 0 H ILE A 5 9.456 7.842 -20.589 1.00 0.00 H new ATOM 0 HA ILE A 5 8.108 5.288 -20.000 1.00 0.00 H new ATOM 0 HB ILE A 5 10.981 6.159 -19.525 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.528 6.470 -21.898 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.476 5.008 -21.714 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.428 3.701 -19.639 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.297 4.097 -18.323 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.685 3.404 -19.844 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.609 4.646 -23.307 1.00 0.00 H new ATOM 0 HD12 ILE A 5 9.399 3.625 -21.864 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.436 5.110 -22.052 1.00 0.00 H new ATOM 75 N GLN A 6 9.187 7.367 -17.621 1.00 0.00 N ATOM 76 CA GLN A 6 9.070 7.691 -16.153 1.00 0.00 C ATOM 77 C GLN A 6 7.578 7.754 -15.752 1.00 0.00 C ATOM 78 O GLN A 6 7.193 7.231 -14.721 1.00 0.00 O ATOM 79 CB GLN A 6 9.743 9.049 -15.888 1.00 0.00 C ATOM 80 CG GLN A 6 10.144 9.161 -14.412 1.00 0.00 C ATOM 81 CD GLN A 6 11.132 10.322 -14.237 1.00 0.00 C ATOM 82 OE1 GLN A 6 10.747 11.406 -13.853 1.00 0.00 O ATOM 83 NE2 GLN A 6 12.399 10.140 -14.508 1.00 0.00 N ATOM 0 H GLN A 6 9.670 8.077 -18.171 1.00 0.00 H new ATOM 0 HA GLN A 6 9.561 6.918 -15.562 1.00 0.00 H new ATOM 0 HB2 GLN A 6 10.624 9.157 -16.521 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.061 9.858 -16.150 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.260 9.325 -13.795 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.598 8.229 -14.076 1.00 0.00 H new ATOM 0 HE21 GLN A 6 12.726 9.229 -14.831 1.00 0.00 H new ATOM 0 HE22 GLN A 6 13.060 10.909 -14.396 1.00 0.00 H new ATOM 92 N LEU A 7 6.746 8.368 -16.585 1.00 0.00 N ATOM 93 CA LEU A 7 5.270 8.458 -16.311 1.00 0.00 C ATOM 94 C LEU A 7 4.653 7.047 -16.393 1.00 0.00 C ATOM 95 O LEU A 7 3.887 6.667 -15.537 1.00 0.00 O ATOM 96 CB LEU A 7 4.619 9.381 -17.359 1.00 0.00 C ATOM 97 CG LEU A 7 3.115 9.536 -17.087 1.00 0.00 C ATOM 98 CD1 LEU A 7 2.695 10.982 -17.360 1.00 0.00 C ATOM 99 CD2 LEU A 7 2.325 8.595 -18.010 1.00 0.00 C ATOM 0 H LEU A 7 7.039 8.815 -17.454 1.00 0.00 H new ATOM 0 HA LEU A 7 5.097 8.867 -15.315 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.100 10.359 -17.338 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.773 8.971 -18.357 1.00 0.00 H new ATOM 0 HG LEU A 7 2.908 9.284 -16.047 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.628 11.093 -17.167 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.254 11.653 -16.707 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.904 11.231 -18.400 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.258 8.706 -17.816 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.533 8.847 -19.050 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.623 7.564 -17.820 1.00 0.00 H new ATOM 111 N MET A 8 4.995 6.276 -17.413 1.00 0.00 N ATOM 112 CA MET A 8 4.448 4.874 -17.559 1.00 0.00 C ATOM 113 C MET A 8 4.863 4.003 -16.347 1.00 0.00 C ATOM 114 O MET A 8 4.071 3.222 -15.844 1.00 0.00 O ATOM 115 CB MET A 8 5.001 4.243 -18.846 1.00 0.00 C ATOM 116 CG MET A 8 4.189 4.730 -20.047 1.00 0.00 C ATOM 117 SD MET A 8 4.864 4.012 -21.567 1.00 0.00 S ATOM 118 CE MET A 8 3.826 2.528 -21.606 1.00 0.00 C ATOM 0 H MET A 8 5.634 6.561 -18.155 1.00 0.00 H new ATOM 0 HA MET A 8 3.360 4.924 -17.604 1.00 0.00 H new ATOM 0 HB2 MET A 8 6.050 4.510 -18.972 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.954 3.156 -18.779 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.143 4.445 -19.931 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.219 5.818 -20.102 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.080 1.929 -22.480 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.995 1.942 -20.703 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.777 2.819 -21.658 1.00 0.00 H new ATOM 128 N HIS A 9 6.095 4.142 -15.888 1.00 0.00 N ATOM 129 CA HIS A 9 6.604 3.343 -14.713 1.00 0.00 C ATOM 130 C HIS A 9 6.221 3.983 -13.350 1.00 0.00 C ATOM 131 O HIS A 9 6.513 3.411 -12.311 1.00 0.00 O ATOM 132 CB HIS A 9 8.132 3.276 -14.803 1.00 0.00 C ATOM 133 CG HIS A 9 8.621 1.958 -14.261 1.00 0.00 C ATOM 134 ND1 HIS A 9 8.734 0.826 -15.052 1.00 0.00 N ATOM 135 CD2 HIS A 9 9.020 1.578 -13.003 1.00 0.00 C ATOM 136 CE1 HIS A 9 9.183 -0.172 -14.270 1.00 0.00 C ATOM 137 NE2 HIS A 9 9.375 0.232 -13.011 1.00 0.00 N ATOM 0 H HIS A 9 6.779 4.786 -16.285 1.00 0.00 H new ATOM 0 HA HIS A 9 6.148 2.354 -14.757 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.449 3.393 -15.839 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.574 4.097 -14.239 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.053 2.225 -12.139 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.366 -1.178 -14.618 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.710 -0.326 -12.225 1.00 0.00 H new ATOM 145 N ASN A 10 5.606 5.163 -13.340 1.00 0.00 N ATOM 146 CA ASN A 10 5.231 5.859 -12.047 1.00 0.00 C ATOM 147 C ASN A 10 4.471 4.918 -11.070 1.00 0.00 C ATOM 148 O ASN A 10 4.727 4.957 -9.882 1.00 0.00 O ATOM 149 CB ASN A 10 4.416 7.145 -12.353 1.00 0.00 C ATOM 150 CG ASN A 10 2.934 6.864 -12.696 1.00 0.00 C ATOM 151 OD1 ASN A 10 2.601 5.880 -13.327 1.00 0.00 O ATOM 152 ND2 ASN A 10 2.022 7.712 -12.314 1.00 0.00 N ATOM 0 H ASN A 10 5.347 5.676 -14.183 1.00 0.00 H new ATOM 0 HA ASN A 10 6.153 6.143 -11.539 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.462 7.810 -11.490 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.881 7.672 -13.186 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.042 7.546 -12.545 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.287 8.542 -11.784 1.00 0.00 H new ATOM 159 N LEU A 11 3.570 4.069 -11.562 1.00 0.00 N ATOM 160 CA LEU A 11 2.817 3.117 -10.662 1.00 0.00 C ATOM 161 C LEU A 11 3.800 2.119 -10.013 1.00 0.00 C ATOM 162 O LEU A 11 3.692 1.837 -8.831 1.00 0.00 O ATOM 163 CB LEU A 11 1.752 2.362 -11.474 1.00 0.00 C ATOM 164 CG LEU A 11 0.789 1.630 -10.526 1.00 0.00 C ATOM 165 CD1 LEU A 11 -0.089 2.644 -9.776 1.00 0.00 C ATOM 166 CD2 LEU A 11 -0.105 0.691 -11.338 1.00 0.00 C ATOM 0 H LEU A 11 3.328 4.000 -12.551 1.00 0.00 H new ATOM 0 HA LEU A 11 2.322 3.685 -9.875 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.198 3.061 -12.100 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.232 1.647 -12.142 1.00 0.00 H new ATOM 0 HG LEU A 11 1.369 1.057 -9.803 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.767 2.114 -9.107 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.544 3.313 -9.194 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.668 3.225 -10.494 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.789 0.170 -10.668 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.677 1.270 -12.063 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.514 -0.037 -11.862 1.00 0.00 H new ATOM 178 N GLY A 12 4.780 1.629 -10.768 1.00 0.00 N ATOM 179 CA GLY A 12 5.828 0.697 -10.212 1.00 0.00 C ATOM 180 C GLY A 12 6.635 1.405 -9.093 1.00 0.00 C ATOM 181 O GLY A 12 7.230 0.751 -8.256 1.00 0.00 O ATOM 0 H GLY A 12 4.893 1.843 -11.759 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.353 -0.201 -9.816 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.500 0.377 -11.008 1.00 0.00 H new ATOM 185 N LYS A 13 6.634 2.736 -9.065 1.00 0.00 N ATOM 186 CA LYS A 13 7.348 3.507 -7.998 1.00 0.00 C ATOM 187 C LYS A 13 6.345 3.923 -6.879 1.00 0.00 C ATOM 188 O LYS A 13 6.759 4.221 -5.772 1.00 0.00 O ATOM 189 CB LYS A 13 7.974 4.765 -8.622 1.00 0.00 C ATOM 190 CG LYS A 13 9.172 5.219 -7.781 1.00 0.00 C ATOM 191 CD LYS A 13 9.873 6.391 -8.476 1.00 0.00 C ATOM 192 CE LYS A 13 11.091 6.832 -7.652 1.00 0.00 C ATOM 193 NZ LYS A 13 12.292 6.034 -8.051 1.00 0.00 N ATOM 0 H LYS A 13 6.157 3.317 -9.754 1.00 0.00 H new ATOM 0 HA LYS A 13 8.127 2.884 -7.560 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.293 4.556 -9.643 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.233 5.563 -8.677 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.839 5.519 -6.787 1.00 0.00 H new ATOM 0 HG3 LYS A 13 9.870 4.392 -7.647 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.187 6.096 -9.477 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.180 7.224 -8.592 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.281 7.894 -7.808 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.890 6.697 -6.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 13.113 6.338 -7.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.110 5.024 -7.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.489 6.185 -9.061 1.00 0.00 H new ATOM 207 N HIS A 14 5.037 3.951 -7.165 1.00 0.00 N ATOM 208 CA HIS A 14 4.012 4.352 -6.134 1.00 0.00 C ATOM 209 C HIS A 14 3.803 3.195 -5.119 1.00 0.00 C ATOM 210 O HIS A 14 4.555 3.102 -4.166 1.00 0.00 O ATOM 211 CB HIS A 14 2.675 4.723 -6.827 1.00 0.00 C ATOM 212 CG HIS A 14 2.821 5.945 -7.704 1.00 0.00 C ATOM 213 ND1 HIS A 14 3.684 6.994 -7.408 1.00 0.00 N ATOM 214 CD2 HIS A 14 2.210 6.290 -8.883 1.00 0.00 C ATOM 215 CE1 HIS A 14 3.566 7.904 -8.391 1.00 0.00 C ATOM 216 NE2 HIS A 14 2.681 7.524 -9.314 1.00 0.00 N ATOM 0 H HIS A 14 4.647 3.710 -8.076 1.00 0.00 H new ATOM 0 HA HIS A 14 4.372 5.227 -5.593 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.331 3.882 -7.429 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.912 4.907 -6.071 1.00 0.00 H new ATOM 0 HD1 HIS A 14 4.295 7.061 -6.594 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.473 5.692 -9.399 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.120 8.830 -8.429 1.00 0.00 H new ATOM 224 N LEU A 15 2.799 2.321 -5.319 1.00 0.00 N ATOM 225 CA LEU A 15 2.505 1.156 -4.387 1.00 0.00 C ATOM 226 C LEU A 15 1.987 1.653 -3.016 1.00 0.00 C ATOM 227 O LEU A 15 0.872 1.347 -2.632 1.00 0.00 O ATOM 228 CB LEU A 15 3.745 0.244 -4.199 1.00 0.00 C ATOM 229 CG LEU A 15 4.138 -0.498 -5.506 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.909 -0.893 -6.345 1.00 0.00 C ATOM 231 CD2 LEU A 15 5.052 0.388 -6.352 1.00 0.00 C ATOM 0 H LEU A 15 2.162 2.379 -6.113 1.00 0.00 H new ATOM 0 HA LEU A 15 1.721 0.562 -4.856 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.587 0.846 -3.859 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.540 -0.487 -3.417 1.00 0.00 H new ATOM 0 HG LEU A 15 4.655 -1.412 -5.213 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.235 -1.409 -7.248 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.267 -1.554 -5.762 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.353 0.003 -6.620 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.324 -0.138 -7.267 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.531 1.311 -6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.954 0.624 -5.788 1.00 0.00 H new ATOM 243 N ASN A 16 2.773 2.429 -2.289 1.00 0.00 N ATOM 244 CA ASN A 16 2.336 2.972 -0.951 1.00 0.00 C ATOM 245 C ASN A 16 1.070 3.872 -1.073 1.00 0.00 C ATOM 246 O ASN A 16 0.446 4.176 -0.071 1.00 0.00 O ATOM 247 CB ASN A 16 3.480 3.798 -0.341 1.00 0.00 C ATOM 248 CG ASN A 16 4.576 2.861 0.188 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.550 2.470 1.337 1.00 0.00 O ATOM 250 ND2 ASN A 16 5.546 2.482 -0.602 1.00 0.00 N ATOM 0 H ASN A 16 3.711 2.712 -2.571 1.00 0.00 H new ATOM 0 HA ASN A 16 2.087 2.124 -0.313 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.895 4.470 -1.092 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.099 4.420 0.469 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.276 1.861 -0.252 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.573 2.807 -1.568 1.00 0.00 H new ATOM 257 N SER A 17 0.695 4.301 -2.275 1.00 0.00 N ATOM 258 CA SER A 17 -0.513 5.177 -2.444 1.00 0.00 C ATOM 259 C SER A 17 -1.652 4.447 -3.191 1.00 0.00 C ATOM 260 O SER A 17 -2.809 4.649 -2.861 1.00 0.00 O ATOM 261 CB SER A 17 -0.118 6.431 -3.235 1.00 0.00 C ATOM 262 OG SER A 17 0.809 7.197 -2.473 1.00 0.00 O ATOM 0 H SER A 17 1.182 4.076 -3.142 1.00 0.00 H new ATOM 0 HA SER A 17 -0.877 5.444 -1.452 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.325 6.148 -4.190 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.003 7.027 -3.459 1.00 0.00 H new ATOM 0 HG SER A 17 1.064 7.998 -2.977 1.00 0.00 H new ATOM 268 N MET A 18 -1.353 3.636 -4.208 1.00 0.00 N ATOM 269 CA MET A 18 -2.455 2.943 -4.986 1.00 0.00 C ATOM 270 C MET A 18 -2.508 1.406 -4.739 1.00 0.00 C ATOM 271 O MET A 18 -3.515 0.783 -5.039 1.00 0.00 O ATOM 272 CB MET A 18 -2.271 3.214 -6.486 1.00 0.00 C ATOM 273 CG MET A 18 -2.618 4.675 -6.804 1.00 0.00 C ATOM 274 SD MET A 18 -1.096 5.653 -6.902 1.00 0.00 S ATOM 275 CE MET A 18 -1.211 6.100 -8.652 1.00 0.00 C ATOM 0 H MET A 18 -0.406 3.430 -4.525 1.00 0.00 H new ATOM 0 HA MET A 18 -3.400 3.354 -4.631 1.00 0.00 H new ATOM 0 HB2 MET A 18 -1.242 3.005 -6.778 1.00 0.00 H new ATOM 0 HB3 MET A 18 -2.909 2.546 -7.065 1.00 0.00 H new ATOM 0 HG2 MET A 18 -3.161 4.733 -7.747 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.274 5.080 -6.033 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.574 6.962 -8.850 1.00 0.00 H new ATOM 0 HE2 MET A 18 -0.884 5.260 -9.264 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.244 6.348 -8.897 1.00 0.00 H new ATOM 285 N GLU A 19 -1.481 0.797 -4.173 1.00 0.00 N ATOM 286 CA GLU A 19 -1.537 -0.685 -3.865 1.00 0.00 C ATOM 287 C GLU A 19 -2.153 -0.836 -2.445 1.00 0.00 C ATOM 288 O GLU A 19 -2.948 -1.726 -2.195 1.00 0.00 O ATOM 289 CB GLU A 19 -0.106 -1.287 -3.972 1.00 0.00 C ATOM 290 CG GLU A 19 0.137 -2.441 -2.970 1.00 0.00 C ATOM 291 CD GLU A 19 0.834 -1.913 -1.700 1.00 0.00 C ATOM 292 OE1 GLU A 19 1.943 -1.411 -1.811 1.00 0.00 O ATOM 293 OE2 GLU A 19 0.249 -2.029 -0.637 1.00 0.00 O ATOM 0 H GLU A 19 -0.609 1.257 -3.911 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.157 -1.232 -4.575 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.054 -1.653 -4.986 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.628 -0.500 -3.798 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.812 -2.906 -2.705 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.751 -3.212 -3.436 1.00 0.00 H new ATOM 300 N ARG A 20 -1.795 0.065 -1.540 1.00 0.00 N ATOM 301 CA ARG A 20 -2.330 0.075 -0.124 1.00 0.00 C ATOM 302 C ARG A 20 -3.843 0.287 -0.140 1.00 0.00 C ATOM 303 O ARG A 20 -4.602 -0.518 0.354 1.00 0.00 O ATOM 304 CB ARG A 20 -1.719 1.275 0.595 1.00 0.00 C ATOM 305 CG ARG A 20 -0.207 1.143 0.619 1.00 0.00 C ATOM 306 CD ARG A 20 0.360 1.735 1.913 1.00 0.00 C ATOM 307 NE ARG A 20 1.834 1.482 1.987 1.00 0.00 N ATOM 308 CZ ARG A 20 2.300 0.257 2.048 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.451 -0.325 3.212 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.616 -0.378 0.945 1.00 0.00 N ATOM 0 H ARG A 20 -1.133 0.817 -1.733 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.087 -0.869 0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.005 2.198 0.090 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.104 1.336 1.613 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.074 0.093 0.538 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.223 1.655 -0.242 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.164 2.807 1.949 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.138 1.291 2.775 1.00 0.00 H new ATOM 0 HE ARG A 20 2.482 2.270 1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.207 0.174 4.067 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.813 -1.277 3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.499 0.080 0.041 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.978 -1.330 0.991 1.00 0.00 H new ATOM 324 N VAL A 21 -4.236 1.396 -0.725 1.00 0.00 N ATOM 325 CA VAL A 21 -5.669 1.822 -0.886 1.00 0.00 C ATOM 326 C VAL A 21 -6.580 0.636 -1.288 1.00 0.00 C ATOM 327 O VAL A 21 -7.691 0.577 -0.845 1.00 0.00 O ATOM 328 CB VAL A 21 -5.688 2.901 -2.000 1.00 0.00 C ATOM 329 CG1 VAL A 21 -4.897 2.384 -3.170 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.117 3.232 -2.454 1.00 0.00 C ATOM 0 H VAL A 21 -3.577 2.065 -1.123 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.052 2.206 0.060 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.251 3.818 -1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.897 3.128 -3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.871 2.187 -2.857 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.348 1.461 -3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.084 3.992 -3.235 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.593 2.332 -2.843 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.690 3.608 -1.606 1.00 0.00 H new ATOM 340 N GLU A 22 -6.113 -0.293 -2.118 1.00 0.00 N ATOM 341 CA GLU A 22 -6.968 -1.474 -2.538 1.00 0.00 C ATOM 342 C GLU A 22 -7.451 -2.247 -1.290 1.00 0.00 C ATOM 343 O GLU A 22 -8.593 -2.663 -1.222 1.00 0.00 O ATOM 344 CB GLU A 22 -6.153 -2.395 -3.453 1.00 0.00 C ATOM 345 CG GLU A 22 -6.169 -1.826 -4.881 1.00 0.00 C ATOM 346 CD GLU A 22 -7.281 -2.495 -5.698 1.00 0.00 C ATOM 347 OE1 GLU A 22 -8.391 -1.991 -5.676 1.00 0.00 O ATOM 348 OE2 GLU A 22 -7.007 -3.505 -6.325 1.00 0.00 O ATOM 0 H GLU A 22 -5.176 -0.282 -2.521 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.841 -1.114 -3.082 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.128 -2.474 -3.091 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.572 -3.401 -3.444 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.327 -0.748 -4.850 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.204 -1.993 -5.359 1.00 0.00 H new ATOM 355 N TRP A 23 -6.589 -2.378 -0.296 1.00 0.00 N ATOM 356 CA TRP A 23 -6.936 -3.047 1.012 1.00 0.00 C ATOM 357 C TRP A 23 -8.144 -2.333 1.642 1.00 0.00 C ATOM 358 O TRP A 23 -9.141 -2.939 1.985 1.00 0.00 O ATOM 359 CB TRP A 23 -5.720 -2.850 1.948 1.00 0.00 C ATOM 360 CG TRP A 23 -5.869 -3.571 3.249 1.00 0.00 C ATOM 361 CD1 TRP A 23 -5.136 -4.617 3.557 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.715 -3.310 4.413 1.00 0.00 C ATOM 363 NE1 TRP A 23 -5.478 -5.085 4.810 1.00 0.00 N ATOM 364 CE2 TRP A 23 -6.452 -4.302 5.385 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.676 -2.344 4.713 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -7.120 -4.328 6.608 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -8.348 -2.358 5.940 1.00 0.00 C ATOM 368 CH2 TRP A 23 -8.074 -3.350 6.887 1.00 0.00 C ATOM 0 H TRP A 23 -5.629 -2.037 -0.341 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.171 -4.101 0.861 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.819 -3.200 1.445 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.584 -1.786 2.141 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.376 -5.048 2.922 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.062 -5.905 5.252 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.904 -1.576 3.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.901 -5.098 7.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.083 -1.598 6.157 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.599 -3.359 7.831 1.00 0.00 H new ATOM 379 N LEU A 24 -7.996 -1.039 1.801 1.00 0.00 N ATOM 380 CA LEU A 24 -9.038 -0.150 2.430 1.00 0.00 C ATOM 381 C LEU A 24 -10.248 -0.033 1.496 1.00 0.00 C ATOM 382 O LEU A 24 -11.376 -0.228 1.914 1.00 0.00 O ATOM 383 CB LEU A 24 -8.428 1.257 2.669 1.00 0.00 C ATOM 384 CG LEU A 24 -7.282 1.272 3.725 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.740 0.627 5.035 1.00 0.00 C ATOM 386 CD2 LEU A 24 -6.025 0.541 3.205 1.00 0.00 C ATOM 0 H LEU A 24 -7.158 -0.537 1.508 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.359 -0.578 3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.044 1.642 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.217 1.935 2.993 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.027 2.316 3.908 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.923 0.649 5.756 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.592 1.178 5.434 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.032 -0.407 4.849 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.246 0.571 3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.274 -0.496 2.981 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.667 1.032 2.300 1.00 0.00 H new ATOM 398 N ARG A 25 -9.998 0.262 0.235 1.00 0.00 N ATOM 399 CA ARG A 25 -11.093 0.377 -0.801 1.00 0.00 C ATOM 400 C ARG A 25 -11.942 -0.921 -0.827 1.00 0.00 C ATOM 401 O ARG A 25 -13.144 -0.864 -1.026 1.00 0.00 O ATOM 402 CB ARG A 25 -10.437 0.633 -2.172 1.00 0.00 C ATOM 403 CG ARG A 25 -11.492 0.747 -3.285 1.00 0.00 C ATOM 404 CD ARG A 25 -11.016 -0.019 -4.526 1.00 0.00 C ATOM 405 NE ARG A 25 -10.931 -1.481 -4.214 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.756 -2.321 -4.774 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.925 -2.547 -4.226 1.00 0.00 N ATOM 408 NH2 ARG A 25 -11.406 -2.942 -5.874 1.00 0.00 N ATOM 0 H ARG A 25 -9.061 0.432 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.760 1.204 -0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.849 1.550 -2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.747 -0.178 -2.404 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.444 0.344 -2.940 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.660 1.795 -3.534 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.705 0.147 -5.354 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.042 0.352 -4.843 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.225 -1.821 -3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.186 -2.067 -3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.574 -3.203 -4.661 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.491 -2.767 -6.289 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.049 -3.600 -6.315 1.00 0.00 H new ATOM 422 N LYS A 26 -11.333 -2.073 -0.594 1.00 0.00 N ATOM 423 CA LYS A 26 -12.107 -3.359 -0.559 1.00 0.00 C ATOM 424 C LYS A 26 -12.711 -3.556 0.850 1.00 0.00 C ATOM 425 O LYS A 26 -13.809 -4.059 0.976 1.00 0.00 O ATOM 426 CB LYS A 26 -11.183 -4.543 -0.884 1.00 0.00 C ATOM 427 CG LYS A 26 -10.915 -4.590 -2.392 1.00 0.00 C ATOM 428 CD LYS A 26 -9.635 -5.388 -2.668 1.00 0.00 C ATOM 429 CE LYS A 26 -8.917 -4.805 -3.890 1.00 0.00 C ATOM 430 NZ LYS A 26 -7.656 -5.564 -4.143 1.00 0.00 N ATOM 0 H LYS A 26 -10.332 -2.172 -0.427 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.904 -3.314 -1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.243 -4.443 -0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.643 -5.476 -0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.759 -5.050 -2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.815 -3.578 -2.785 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.979 -5.354 -1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.879 -6.436 -2.843 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.566 -4.857 -4.764 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.692 -3.752 -3.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.130 -5.114 -4.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.072 -5.564 -3.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.887 -6.544 -4.404 1.00 0.00 H new ATOM 444 N LYS A 27 -11.989 -3.159 1.899 1.00 0.00 N ATOM 445 CA LYS A 27 -12.491 -3.313 3.314 1.00 0.00 C ATOM 446 C LYS A 27 -13.772 -2.495 3.559 1.00 0.00 C ATOM 447 O LYS A 27 -14.648 -2.953 4.265 1.00 0.00 O ATOM 448 CB LYS A 27 -11.403 -2.865 4.307 1.00 0.00 C ATOM 449 CG LYS A 27 -11.527 -3.651 5.628 1.00 0.00 C ATOM 450 CD LYS A 27 -11.344 -5.169 5.401 1.00 0.00 C ATOM 451 CE LYS A 27 -9.975 -5.473 4.758 1.00 0.00 C ATOM 452 NZ LYS A 27 -10.111 -5.625 3.272 1.00 0.00 N ATOM 0 H LYS A 27 -11.066 -2.732 1.825 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.727 -4.366 3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.416 -3.025 3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.496 -1.797 4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.779 -3.295 6.336 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.504 -3.464 6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.427 -5.695 6.352 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.142 -5.543 4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.275 -4.669 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.561 -6.386 5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.561 -6.449 2.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.112 -5.762 3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.754 -4.769 2.801 1.00 0.00 H new ATOM 466 N LEU A 28 -13.899 -1.306 2.973 1.00 0.00 N ATOM 467 CA LEU A 28 -15.154 -0.486 3.171 1.00 0.00 C ATOM 468 C LEU A 28 -16.361 -1.217 2.537 1.00 0.00 C ATOM 469 O LEU A 28 -17.480 -1.073 2.997 1.00 0.00 O ATOM 470 CB LEU A 28 -14.998 0.931 2.571 1.00 0.00 C ATOM 471 CG LEU A 28 -14.736 0.882 1.053 1.00 0.00 C ATOM 472 CD1 LEU A 28 -16.042 1.111 0.283 1.00 0.00 C ATOM 473 CD2 LEU A 28 -13.736 1.977 0.679 1.00 0.00 C ATOM 0 H LEU A 28 -13.194 -0.877 2.374 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.327 -0.372 4.241 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -15.901 1.510 2.766 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -14.175 1.447 3.066 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.334 -0.097 0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.844 1.074 -0.788 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.760 0.335 0.546 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -16.451 2.087 0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.547 1.946 -0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -14.145 2.951 0.948 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.802 1.815 1.216 1.00 0.00 H new ATOM 485 N GLN A 29 -16.125 -2.024 1.502 1.00 0.00 N ATOM 486 CA GLN A 29 -17.237 -2.810 0.848 1.00 0.00 C ATOM 487 C GLN A 29 -17.868 -3.792 1.856 1.00 0.00 C ATOM 488 O GLN A 29 -19.048 -4.094 1.782 1.00 0.00 O ATOM 489 CB GLN A 29 -16.692 -3.619 -0.343 1.00 0.00 C ATOM 490 CG GLN A 29 -15.988 -2.702 -1.355 1.00 0.00 C ATOM 491 CD GLN A 29 -15.529 -3.526 -2.566 1.00 0.00 C ATOM 492 OE1 GLN A 29 -14.716 -4.539 -2.401 1.00 0.00 O flip ATOM 493 NE2 GLN A 29 -15.912 -3.242 -3.682 1.00 0.00 N flip ATOM 0 H GLN A 29 -15.204 -2.167 1.087 1.00 0.00 H new ATOM 0 HA GLN A 29 -17.989 -2.101 0.502 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -15.993 -4.375 0.015 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.510 -4.147 -0.833 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -16.666 -1.911 -1.677 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.131 -2.217 -0.887 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -16.545 -2.454 -3.819 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -15.601 -3.791 -4.483 1.00 0.00 H new ATOM 502 N ASP A 30 -17.081 -4.266 2.791 1.00 0.00 N ATOM 503 CA ASP A 30 -17.551 -5.209 3.839 1.00 0.00 C ATOM 504 C ASP A 30 -17.465 -4.512 5.218 1.00 0.00 C ATOM 505 O ASP A 30 -17.194 -3.324 5.305 1.00 0.00 O ATOM 506 CB ASP A 30 -16.662 -6.483 3.809 1.00 0.00 C ATOM 507 CG ASP A 30 -15.174 -6.135 4.033 1.00 0.00 C ATOM 508 OD1 ASP A 30 -14.767 -6.034 5.180 1.00 0.00 O ATOM 509 OD2 ASP A 30 -14.469 -5.982 3.051 1.00 0.00 O ATOM 0 H ASP A 30 -16.093 -4.024 2.868 1.00 0.00 H new ATOM 0 HA ASP A 30 -18.586 -5.499 3.656 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -16.995 -7.179 4.579 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -16.779 -6.988 2.850 1.00 0.00 H new ATOM 514 N VAL A 31 -17.696 -5.267 6.278 1.00 0.00 N ATOM 515 CA VAL A 31 -17.645 -4.755 7.710 1.00 0.00 C ATOM 516 C VAL A 31 -18.343 -3.366 7.887 1.00 0.00 C ATOM 517 O VAL A 31 -17.971 -2.573 8.741 1.00 0.00 O ATOM 518 CB VAL A 31 -16.162 -4.749 8.182 1.00 0.00 C ATOM 519 CG1 VAL A 31 -15.363 -3.574 7.589 1.00 0.00 C ATOM 520 CG2 VAL A 31 -16.099 -4.691 9.715 1.00 0.00 C ATOM 0 H VAL A 31 -17.928 -6.258 6.211 1.00 0.00 H new ATOM 0 HA VAL A 31 -18.219 -5.428 8.346 1.00 0.00 H new ATOM 0 HB VAL A 31 -15.707 -5.672 7.823 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -14.335 -3.615 7.949 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -15.370 -3.642 6.501 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -15.818 -2.633 7.897 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -15.057 -4.687 10.036 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -16.590 -3.783 10.065 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -16.605 -5.561 10.133 1.00 0.00 H new ATOM 530 N HIS A 32 -19.365 -3.088 7.095 1.00 0.00 N ATOM 531 CA HIS A 32 -20.104 -1.784 7.199 1.00 0.00 C ATOM 532 C HIS A 32 -21.534 -2.071 7.674 1.00 0.00 C ATOM 533 O HIS A 32 -22.311 -2.685 6.958 1.00 0.00 O ATOM 534 CB HIS A 32 -20.118 -1.092 5.824 1.00 0.00 C ATOM 535 CG HIS A 32 -18.919 -0.184 5.686 1.00 0.00 C ATOM 536 ND1 HIS A 32 -18.981 1.017 4.998 1.00 0.00 N ATOM 537 CD2 HIS A 32 -17.622 -0.288 6.137 1.00 0.00 C ATOM 538 CE1 HIS A 32 -17.760 1.582 5.054 1.00 0.00 C ATOM 539 NE2 HIS A 32 -16.896 0.828 5.737 1.00 0.00 N ATOM 0 H HIS A 32 -19.718 -3.719 6.375 1.00 0.00 H new ATOM 0 HA HIS A 32 -19.613 -1.122 7.912 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -20.110 -1.841 5.032 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -21.036 -0.515 5.708 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -17.228 -1.112 6.714 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -17.510 2.530 4.601 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -15.914 1.028 5.925 1.00 0.00 H new ATOM 547 N ASN A 33 -21.861 -1.657 8.899 1.00 0.00 N ATOM 548 CA ASN A 33 -23.222 -1.903 9.519 1.00 0.00 C ATOM 549 C ASN A 33 -23.312 -3.376 9.976 1.00 0.00 C ATOM 550 O ASN A 33 -23.433 -3.644 11.160 1.00 0.00 O ATOM 551 CB ASN A 33 -24.366 -1.564 8.535 1.00 0.00 C ATOM 552 CG ASN A 33 -25.667 -1.328 9.313 1.00 0.00 C ATOM 553 OD1 ASN A 33 -26.387 -2.260 9.606 1.00 0.00 O ATOM 554 ND2 ASN A 33 -26.004 -0.115 9.662 1.00 0.00 N ATOM 0 H ASN A 33 -21.220 -1.146 9.506 1.00 0.00 H new ATOM 0 HA ASN A 33 -23.337 -1.245 10.381 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -24.110 -0.675 7.958 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -24.500 -2.379 7.823 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -26.869 0.045 10.178 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -25.402 0.672 9.418 1.00 0.00 H new ATOM 561 N PHE A 34 -23.232 -4.320 9.051 1.00 0.00 N ATOM 562 CA PHE A 34 -23.284 -5.777 9.406 1.00 0.00 C ATOM 563 C PHE A 34 -21.900 -6.424 9.163 1.00 0.00 C ATOM 564 O PHE A 34 -21.267 -6.110 8.157 1.00 0.00 O ATOM 565 CB PHE A 34 -24.349 -6.476 8.544 1.00 0.00 C ATOM 566 CG PHE A 34 -25.048 -7.542 9.359 1.00 0.00 C ATOM 567 CD1 PHE A 34 -24.497 -8.827 9.453 1.00 0.00 C ATOM 568 CD2 PHE A 34 -26.247 -7.246 10.020 1.00 0.00 C ATOM 569 CE1 PHE A 34 -25.142 -9.811 10.208 1.00 0.00 C ATOM 570 CE2 PHE A 34 -26.892 -8.232 10.775 1.00 0.00 C ATOM 571 CZ PHE A 34 -26.340 -9.514 10.869 1.00 0.00 C ATOM 572 OXT PHE A 34 -21.496 -7.223 9.990 1.00 0.00 O ATOM 0 H PHE A 34 -23.132 -4.133 8.053 1.00 0.00 H new ATOM 0 HA PHE A 34 -23.545 -5.885 10.459 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -25.074 -5.747 8.183 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -23.883 -6.923 7.666 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -23.574 -9.057 8.942 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -26.674 -6.257 9.947 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -24.716 -10.801 10.281 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -27.816 -8.003 11.285 1.00 0.00 H new ATOM 0 HZ PHE A 34 -26.838 -10.275 11.452 1.00 0.00 H new TER 582 PHE A 34