USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 325 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 Single : A 1 SER N :NH3+ -173:sc= 0.413 (180deg=0.389) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 41:sc= 0.208 USER MOD Single : A 6 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.1) USER MOD Single : A 8 MET CE :methyl 159:sc= -0.372 (180deg=-0.987) USER MOD Single : A 9 HIS : no HD1:sc= -0.0478 X(o=-0.048,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.721 K(o=0.72,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -154:sc= -0.704 (180deg=-2.08!) USER MOD Single : A 14 HIS : no HE2:sc= -0.373 K(o=-0.37,f=-1.2) USER MOD Single : A 16 ASN : amide:sc= 0.36 X(o=0.36,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 168:sc= 0 (180deg=-0.199) USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.485) USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= 0.025 (180deg=-0.589) USER MOD Single : A 29 GLN : amide:sc= -0.0185 X(o=-0.019,f=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0.00349 X(o=0.0035,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 27.978 -13.621 0.622 1.00 0.00 N ATOM 2 CA SER A 1 27.921 -14.093 -0.802 1.00 0.00 C ATOM 3 C SER A 1 27.985 -12.892 -1.772 1.00 0.00 C ATOM 4 O SER A 1 27.990 -11.744 -1.352 1.00 0.00 O ATOM 5 CB SER A 1 26.614 -14.873 -1.033 1.00 0.00 C ATOM 6 OG SER A 1 26.751 -15.696 -2.185 1.00 0.00 O ATOM 0 H1 SER A 1 28.054 -14.441 1.257 1.00 0.00 H new ATOM 0 H2 SER A 1 28.807 -13.006 0.751 1.00 0.00 H new ATOM 0 H3 SER A 1 27.113 -13.088 0.846 1.00 0.00 H new ATOM 0 HA SER A 1 28.776 -14.743 -0.992 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.384 -15.485 -0.161 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.783 -14.180 -1.164 1.00 0.00 H new ATOM 0 HG SER A 1 25.920 -16.194 -2.332 1.00 0.00 H new ATOM 14 N VAL A 2 28.021 -13.160 -3.067 1.00 0.00 N ATOM 15 CA VAL A 2 28.066 -12.057 -4.090 1.00 0.00 C ATOM 16 C VAL A 2 26.621 -11.667 -4.502 1.00 0.00 C ATOM 17 O VAL A 2 26.335 -10.501 -4.710 1.00 0.00 O ATOM 18 CB VAL A 2 28.905 -12.506 -5.318 1.00 0.00 C ATOM 19 CG1 VAL A 2 28.188 -13.600 -6.129 1.00 0.00 C ATOM 20 CG2 VAL A 2 29.175 -11.299 -6.227 1.00 0.00 C ATOM 0 H VAL A 2 28.021 -14.102 -3.458 1.00 0.00 H new ATOM 0 HA VAL A 2 28.546 -11.178 -3.661 1.00 0.00 H new ATOM 0 HB VAL A 2 29.843 -12.918 -4.946 1.00 0.00 H new ATOM 0 HG11 VAL A 2 28.807 -13.887 -6.979 1.00 0.00 H new ATOM 0 HG12 VAL A 2 28.017 -14.470 -5.495 1.00 0.00 H new ATOM 0 HG13 VAL A 2 27.232 -13.219 -6.488 1.00 0.00 H new ATOM 0 HG21 VAL A 2 29.764 -11.616 -7.088 1.00 0.00 H new ATOM 0 HG22 VAL A 2 28.228 -10.882 -6.569 1.00 0.00 H new ATOM 0 HG23 VAL A 2 29.726 -10.540 -5.671 1.00 0.00 H new ATOM 30 N SER A 3 25.718 -12.637 -4.605 1.00 0.00 N ATOM 31 CA SER A 3 24.294 -12.345 -4.986 1.00 0.00 C ATOM 32 C SER A 3 23.356 -13.118 -4.042 1.00 0.00 C ATOM 33 O SER A 3 23.281 -14.337 -4.086 1.00 0.00 O ATOM 34 CB SER A 3 24.042 -12.757 -6.450 1.00 0.00 C ATOM 35 OG SER A 3 24.554 -14.066 -6.689 1.00 0.00 O ATOM 0 H SER A 3 25.918 -13.623 -4.438 1.00 0.00 H new ATOM 0 HA SER A 3 24.100 -11.276 -4.894 1.00 0.00 H new ATOM 0 HB2 SER A 3 22.973 -12.732 -6.663 1.00 0.00 H new ATOM 0 HB3 SER A 3 24.518 -12.044 -7.123 1.00 0.00 H new ATOM 0 HG SER A 3 24.348 -14.643 -5.924 1.00 0.00 H new ATOM 41 N GLU A 4 22.657 -12.409 -3.173 1.00 0.00 N ATOM 42 CA GLU A 4 21.727 -13.076 -2.194 1.00 0.00 C ATOM 43 C GLU A 4 20.427 -12.245 -2.023 1.00 0.00 C ATOM 44 O GLU A 4 19.883 -12.137 -0.933 1.00 0.00 O ATOM 45 CB GLU A 4 22.453 -13.259 -0.836 1.00 0.00 C ATOM 46 CG GLU A 4 23.062 -11.926 -0.345 1.00 0.00 C ATOM 47 CD GLU A 4 24.587 -11.947 -0.523 1.00 0.00 C ATOM 48 OE1 GLU A 4 25.047 -11.613 -1.603 1.00 0.00 O ATOM 49 OE2 GLU A 4 25.270 -12.296 0.426 1.00 0.00 O ATOM 0 H GLU A 4 22.693 -11.392 -3.101 1.00 0.00 H new ATOM 0 HA GLU A 4 21.444 -14.057 -2.577 1.00 0.00 H new ATOM 0 HB2 GLU A 4 21.751 -13.637 -0.093 1.00 0.00 H new ATOM 0 HB3 GLU A 4 23.240 -14.006 -0.939 1.00 0.00 H new ATOM 0 HG2 GLU A 4 22.634 -11.094 -0.904 1.00 0.00 H new ATOM 0 HG3 GLU A 4 22.812 -11.767 0.704 1.00 0.00 H new ATOM 56 N ILE A 5 19.914 -11.679 -3.108 1.00 0.00 N ATOM 57 CA ILE A 5 18.642 -10.872 -3.040 1.00 0.00 C ATOM 58 C ILE A 5 17.435 -11.726 -3.545 1.00 0.00 C ATOM 59 O ILE A 5 16.452 -11.197 -4.038 1.00 0.00 O ATOM 60 CB ILE A 5 18.839 -9.574 -3.877 1.00 0.00 C ATOM 61 CG1 ILE A 5 17.773 -8.532 -3.498 1.00 0.00 C ATOM 62 CG2 ILE A 5 18.765 -9.860 -5.389 1.00 0.00 C ATOM 63 CD1 ILE A 5 18.199 -7.793 -2.225 1.00 0.00 C ATOM 0 H ILE A 5 20.327 -11.744 -4.038 1.00 0.00 H new ATOM 0 HA ILE A 5 18.418 -10.590 -2.011 1.00 0.00 H new ATOM 0 HB ILE A 5 19.831 -9.183 -3.651 1.00 0.00 H new ATOM 0 HG12 ILE A 5 17.639 -7.822 -4.314 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.812 -9.022 -3.341 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.907 -8.932 -5.942 1.00 0.00 H new ATOM 0 HG22 ILE A 5 19.546 -10.569 -5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.790 -10.282 -5.632 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.440 -7.056 -1.961 1.00 0.00 H new ATOM 0 HD12 ILE A 5 18.310 -8.508 -1.409 1.00 0.00 H new ATOM 0 HD13 ILE A 5 19.150 -7.289 -2.398 1.00 0.00 H new ATOM 75 N GLN A 6 17.502 -13.046 -3.402 1.00 0.00 N ATOM 76 CA GLN A 6 16.378 -13.940 -3.854 1.00 0.00 C ATOM 77 C GLN A 6 15.200 -13.834 -2.870 1.00 0.00 C ATOM 78 O GLN A 6 14.066 -13.678 -3.287 1.00 0.00 O ATOM 79 CB GLN A 6 16.869 -15.399 -3.923 1.00 0.00 C ATOM 80 CG GLN A 6 17.807 -15.588 -5.129 1.00 0.00 C ATOM 81 CD GLN A 6 19.265 -15.314 -4.719 1.00 0.00 C ATOM 82 OE1 GLN A 6 19.867 -16.099 -4.015 1.00 0.00 O ATOM 83 NE2 GLN A 6 19.860 -14.225 -5.125 1.00 0.00 N ATOM 0 H GLN A 6 18.295 -13.537 -2.989 1.00 0.00 H new ATOM 0 HA GLN A 6 16.047 -13.626 -4.844 1.00 0.00 H new ATOM 0 HB2 GLN A 6 17.392 -15.658 -3.002 1.00 0.00 H new ATOM 0 HB3 GLN A 6 16.017 -16.074 -4.007 1.00 0.00 H new ATOM 0 HG2 GLN A 6 17.715 -16.603 -5.514 1.00 0.00 H new ATOM 0 HG3 GLN A 6 17.516 -14.914 -5.934 1.00 0.00 H new ATOM 0 HE21 GLN A 6 19.360 -13.561 -5.717 1.00 0.00 H new ATOM 0 HE22 GLN A 6 20.824 -14.038 -4.851 1.00 0.00 H new ATOM 92 N LEU A 7 15.468 -13.903 -1.570 1.00 0.00 N ATOM 93 CA LEU A 7 14.375 -13.792 -0.538 1.00 0.00 C ATOM 94 C LEU A 7 13.708 -12.403 -0.634 1.00 0.00 C ATOM 95 O LEU A 7 12.493 -12.307 -0.663 1.00 0.00 O ATOM 96 CB LEU A 7 14.971 -13.990 0.869 1.00 0.00 C ATOM 97 CG LEU A 7 13.847 -14.242 1.889 1.00 0.00 C ATOM 98 CD1 LEU A 7 13.989 -15.646 2.483 1.00 0.00 C ATOM 99 CD2 LEU A 7 13.936 -13.206 3.015 1.00 0.00 C ATOM 0 H LEU A 7 16.404 -14.032 -1.185 1.00 0.00 H new ATOM 0 HA LEU A 7 13.625 -14.561 -0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.663 -14.832 0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.543 -13.108 1.157 1.00 0.00 H new ATOM 0 HG LEU A 7 12.883 -14.158 1.386 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.190 -15.818 3.204 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.924 -16.387 1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.954 -15.734 2.982 1.00 0.00 H new ATOM 0 HD21 LEU A 7 13.140 -13.385 3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.902 -13.291 3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.829 -12.205 2.598 1.00 0.00 H new ATOM 111 N MET A 8 14.501 -11.337 -0.705 1.00 0.00 N ATOM 112 CA MET A 8 13.935 -9.944 -0.822 1.00 0.00 C ATOM 113 C MET A 8 13.122 -9.813 -2.128 1.00 0.00 C ATOM 114 O MET A 8 12.044 -9.240 -2.127 1.00 0.00 O ATOM 115 CB MET A 8 15.084 -8.919 -0.819 1.00 0.00 C ATOM 116 CG MET A 8 14.552 -7.529 -0.447 1.00 0.00 C ATOM 117 SD MET A 8 14.644 -6.438 -1.890 1.00 0.00 S ATOM 118 CE MET A 8 15.695 -5.161 -1.157 1.00 0.00 C ATOM 0 H MET A 8 15.520 -11.380 -0.686 1.00 0.00 H new ATOM 0 HA MET A 8 13.277 -9.753 0.026 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.852 -9.225 -0.109 1.00 0.00 H new ATOM 0 HB3 MET A 8 15.554 -8.886 -1.802 1.00 0.00 H new ATOM 0 HG2 MET A 8 13.521 -7.604 -0.100 1.00 0.00 H new ATOM 0 HG3 MET A 8 15.136 -7.113 0.374 1.00 0.00 H new ATOM 0 HE1 MET A 8 16.181 -4.591 -1.949 1.00 0.00 H new ATOM 0 HE2 MET A 8 15.085 -4.492 -0.550 1.00 0.00 H new ATOM 0 HE3 MET A 8 16.453 -5.630 -0.530 1.00 0.00 H new ATOM 128 N HIS A 9 13.625 -10.360 -3.231 1.00 0.00 N ATOM 129 CA HIS A 9 12.882 -10.297 -4.541 1.00 0.00 C ATOM 130 C HIS A 9 11.567 -11.093 -4.446 1.00 0.00 C ATOM 131 O HIS A 9 10.562 -10.687 -5.006 1.00 0.00 O ATOM 132 CB HIS A 9 13.755 -10.869 -5.669 1.00 0.00 C ATOM 133 CG HIS A 9 14.633 -9.780 -6.240 1.00 0.00 C ATOM 134 ND1 HIS A 9 15.005 -9.757 -7.575 1.00 0.00 N ATOM 135 CD2 HIS A 9 15.219 -8.673 -5.672 1.00 0.00 C ATOM 136 CE1 HIS A 9 15.778 -8.672 -7.762 1.00 0.00 C ATOM 137 NE2 HIS A 9 15.939 -7.977 -6.634 1.00 0.00 N ATOM 0 H HIS A 9 14.520 -10.847 -3.273 1.00 0.00 H new ATOM 0 HA HIS A 9 12.650 -9.255 -4.761 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.371 -11.683 -5.287 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.124 -11.288 -6.453 1.00 0.00 H new ATOM 0 HD2 HIS A 9 15.132 -8.388 -4.634 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.215 -8.397 -8.710 1.00 0.00 H new ATOM 0 HE2 HIS A 9 16.476 -7.119 -6.506 1.00 0.00 H new ATOM 145 N ASN A 10 11.561 -12.205 -3.723 1.00 0.00 N ATOM 146 CA ASN A 10 10.313 -13.026 -3.563 1.00 0.00 C ATOM 147 C ASN A 10 9.574 -12.607 -2.261 1.00 0.00 C ATOM 148 O ASN A 10 9.130 -13.445 -1.488 1.00 0.00 O ATOM 149 CB ASN A 10 10.698 -14.518 -3.515 1.00 0.00 C ATOM 150 CG ASN A 10 11.095 -14.999 -4.917 1.00 0.00 C ATOM 151 OD1 ASN A 10 10.280 -15.540 -5.635 1.00 0.00 O ATOM 152 ND2 ASN A 10 12.319 -14.827 -5.342 1.00 0.00 N ATOM 0 H ASN A 10 12.377 -12.575 -3.236 1.00 0.00 H new ATOM 0 HA ASN A 10 9.643 -12.858 -4.406 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.526 -14.667 -2.822 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.860 -15.107 -3.142 1.00 0.00 H new ATOM 0 HD21 ASN A 10 12.585 -15.147 -6.273 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.008 -14.373 -4.742 1.00 0.00 H new ATOM 159 N LEU A 11 9.434 -11.306 -2.027 1.00 0.00 N ATOM 160 CA LEU A 11 8.730 -10.799 -0.800 1.00 0.00 C ATOM 161 C LEU A 11 8.087 -9.427 -1.119 1.00 0.00 C ATOM 162 O LEU A 11 8.554 -8.385 -0.678 1.00 0.00 O ATOM 163 CB LEU A 11 9.744 -10.677 0.361 1.00 0.00 C ATOM 164 CG LEU A 11 9.514 -11.801 1.381 1.00 0.00 C ATOM 165 CD1 LEU A 11 10.789 -12.024 2.198 1.00 0.00 C ATOM 166 CD2 LEU A 11 8.369 -11.411 2.325 1.00 0.00 C ATOM 0 H LEU A 11 9.784 -10.574 -2.645 1.00 0.00 H new ATOM 0 HA LEU A 11 7.945 -11.493 -0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.761 -10.730 -0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.638 -9.707 0.847 1.00 0.00 H new ATOM 0 HG LEU A 11 9.256 -12.718 0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.623 -12.822 2.921 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.605 -12.303 1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.049 -11.106 2.725 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.206 -12.210 3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.628 -10.492 2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.458 -11.254 1.747 1.00 0.00 H new ATOM 178 N GLY A 12 7.020 -9.432 -1.907 1.00 0.00 N ATOM 179 CA GLY A 12 6.324 -8.153 -2.295 1.00 0.00 C ATOM 180 C GLY A 12 7.250 -7.295 -3.173 1.00 0.00 C ATOM 181 O GLY A 12 7.551 -6.168 -2.825 1.00 0.00 O ATOM 0 H GLY A 12 6.603 -10.276 -2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.404 -8.379 -2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.040 -7.598 -1.401 1.00 0.00 H new ATOM 185 N LYS A 13 7.699 -7.828 -4.306 1.00 0.00 N ATOM 186 CA LYS A 13 8.610 -7.051 -5.228 1.00 0.00 C ATOM 187 C LYS A 13 7.901 -5.764 -5.694 1.00 0.00 C ATOM 188 O LYS A 13 8.467 -4.688 -5.615 1.00 0.00 O ATOM 189 CB LYS A 13 8.992 -7.916 -6.445 1.00 0.00 C ATOM 190 CG LYS A 13 10.196 -7.299 -7.180 1.00 0.00 C ATOM 191 CD LYS A 13 11.502 -7.634 -6.440 1.00 0.00 C ATOM 192 CE LYS A 13 11.902 -6.469 -5.515 1.00 0.00 C ATOM 193 NZ LYS A 13 12.027 -6.951 -4.102 1.00 0.00 N ATOM 0 H LYS A 13 7.470 -8.769 -4.627 1.00 0.00 H new ATOM 0 HA LYS A 13 9.519 -6.783 -4.690 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.235 -8.927 -6.119 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.144 -7.995 -7.125 1.00 0.00 H new ATOM 0 HG2 LYS A 13 10.241 -7.678 -8.201 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.075 -6.218 -7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 13 11.374 -8.545 -5.855 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.298 -7.826 -7.160 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.848 -6.040 -5.846 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.156 -5.677 -5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.858 -6.160 -3.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.327 -7.700 -3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.984 -7.329 -3.947 1.00 0.00 H new ATOM 207 N HIS A 14 6.659 -5.875 -6.137 1.00 0.00 N ATOM 208 CA HIS A 14 5.879 -4.670 -6.565 1.00 0.00 C ATOM 209 C HIS A 14 4.795 -4.386 -5.494 1.00 0.00 C ATOM 210 O HIS A 14 3.632 -4.180 -5.803 1.00 0.00 O ATOM 211 CB HIS A 14 5.247 -4.935 -7.946 1.00 0.00 C ATOM 212 CG HIS A 14 5.059 -3.631 -8.677 1.00 0.00 C ATOM 213 ND1 HIS A 14 4.027 -2.754 -8.378 1.00 0.00 N ATOM 214 CD2 HIS A 14 5.768 -3.041 -9.693 1.00 0.00 C ATOM 215 CE1 HIS A 14 4.143 -1.696 -9.200 1.00 0.00 C ATOM 216 NE2 HIS A 14 5.187 -1.820 -10.022 1.00 0.00 N ATOM 0 H HIS A 14 6.156 -6.758 -6.218 1.00 0.00 H new ATOM 0 HA HIS A 14 6.526 -3.798 -6.654 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.886 -5.600 -8.527 1.00 0.00 H new ATOM 0 HB3 HIS A 14 4.287 -5.438 -7.827 1.00 0.00 H new ATOM 0 HD1 HIS A 14 3.310 -2.887 -7.664 1.00 0.00 H new ATOM 0 HD2 HIS A 14 6.644 -3.461 -10.166 1.00 0.00 H new ATOM 0 HE1 HIS A 14 3.473 -0.849 -9.195 1.00 0.00 H new ATOM 224 N LEU A 15 5.194 -4.381 -4.227 1.00 0.00 N ATOM 225 CA LEU A 15 4.245 -4.120 -3.092 1.00 0.00 C ATOM 226 C LEU A 15 5.072 -3.809 -1.832 1.00 0.00 C ATOM 227 O LEU A 15 5.352 -4.680 -1.019 1.00 0.00 O ATOM 228 CB LEU A 15 3.325 -5.340 -2.879 1.00 0.00 C ATOM 229 CG LEU A 15 1.882 -4.862 -2.651 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.308 -4.260 -3.941 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.018 -6.046 -2.225 1.00 0.00 C ATOM 0 H LEU A 15 6.157 -4.551 -3.936 1.00 0.00 H new ATOM 0 HA LEU A 15 3.604 -3.267 -3.317 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.368 -5.997 -3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.666 -5.921 -2.022 1.00 0.00 H new ATOM 0 HG LEU A 15 1.883 -4.100 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.286 -3.926 -3.763 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.918 -3.411 -4.249 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.312 -5.014 -4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.006 -5.709 -2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.031 -6.806 -3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.411 -6.470 -1.301 1.00 0.00 H new ATOM 243 N ASN A 16 5.496 -2.564 -1.698 1.00 0.00 N ATOM 244 CA ASN A 16 6.346 -2.156 -0.529 1.00 0.00 C ATOM 245 C ASN A 16 5.760 -0.902 0.142 1.00 0.00 C ATOM 246 O ASN A 16 5.413 -0.940 1.310 1.00 0.00 O ATOM 247 CB ASN A 16 7.781 -1.864 -1.015 1.00 0.00 C ATOM 248 CG ASN A 16 8.380 -3.108 -1.688 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.956 -3.949 -1.031 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.268 -3.262 -2.981 1.00 0.00 N ATOM 0 H ASN A 16 5.286 -1.812 -2.355 1.00 0.00 H new ATOM 0 HA ASN A 16 6.365 -2.967 0.199 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.772 -1.031 -1.718 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.403 -1.563 -0.172 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.664 -4.086 -3.433 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.785 -2.558 -3.538 1.00 0.00 H new ATOM 257 N SER A 17 5.651 0.206 -0.583 1.00 0.00 N ATOM 258 CA SER A 17 5.089 1.465 0.014 1.00 0.00 C ATOM 259 C SER A 17 4.017 2.052 -0.923 1.00 0.00 C ATOM 260 O SER A 17 2.844 1.967 -0.618 1.00 0.00 O ATOM 261 CB SER A 17 6.227 2.474 0.249 1.00 0.00 C ATOM 262 OG SER A 17 5.716 3.616 0.930 1.00 0.00 O ATOM 0 H SER A 17 5.929 0.284 -1.561 1.00 0.00 H new ATOM 0 HA SER A 17 4.620 1.242 0.972 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.021 2.013 0.836 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.666 2.771 -0.703 1.00 0.00 H new ATOM 0 HG SER A 17 6.441 4.258 1.081 1.00 0.00 H new ATOM 268 N MET A 18 4.405 2.628 -2.060 1.00 0.00 N ATOM 269 CA MET A 18 3.394 3.211 -3.027 1.00 0.00 C ATOM 270 C MET A 18 2.570 2.085 -3.701 1.00 0.00 C ATOM 271 O MET A 18 1.423 2.290 -4.064 1.00 0.00 O ATOM 272 CB MET A 18 4.110 4.068 -4.098 1.00 0.00 C ATOM 273 CG MET A 18 5.071 3.215 -4.951 1.00 0.00 C ATOM 274 SD MET A 18 6.744 3.902 -4.857 1.00 0.00 S ATOM 275 CE MET A 18 7.644 2.347 -5.078 1.00 0.00 C ATOM 0 H MET A 18 5.377 2.717 -2.355 1.00 0.00 H new ATOM 0 HA MET A 18 2.710 3.849 -2.467 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.369 4.540 -4.744 1.00 0.00 H new ATOM 0 HB3 MET A 18 4.666 4.870 -3.612 1.00 0.00 H new ATOM 0 HG2 MET A 18 5.070 2.184 -4.596 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.733 3.196 -5.987 1.00 0.00 H new ATOM 0 HE1 MET A 18 8.697 2.559 -5.266 1.00 0.00 H new ATOM 0 HE2 MET A 18 7.551 1.742 -4.176 1.00 0.00 H new ATOM 0 HE3 MET A 18 7.227 1.803 -5.925 1.00 0.00 H new ATOM 285 N GLU A 19 3.140 0.902 -3.836 1.00 0.00 N ATOM 286 CA GLU A 19 2.407 -0.263 -4.438 1.00 0.00 C ATOM 287 C GLU A 19 1.580 -0.924 -3.321 1.00 0.00 C ATOM 288 O GLU A 19 0.454 -1.333 -3.548 1.00 0.00 O ATOM 289 CB GLU A 19 3.388 -1.290 -5.043 1.00 0.00 C ATOM 290 CG GLU A 19 4.633 -0.618 -5.658 1.00 0.00 C ATOM 291 CD GLU A 19 5.847 -0.856 -4.745 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.932 -0.204 -3.712 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.662 -1.696 -5.085 1.00 0.00 O ATOM 0 H GLU A 19 4.097 0.695 -3.549 1.00 0.00 H new ATOM 0 HA GLU A 19 1.763 0.088 -5.245 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.701 -1.990 -4.268 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.875 -1.871 -5.810 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.826 -1.024 -6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.460 0.451 -5.779 1.00 0.00 H new ATOM 300 N ARG A 20 2.126 -0.999 -2.104 1.00 0.00 N ATOM 301 CA ARG A 20 1.376 -1.599 -0.947 1.00 0.00 C ATOM 302 C ARG A 20 0.109 -0.782 -0.677 1.00 0.00 C ATOM 303 O ARG A 20 -0.978 -1.325 -0.659 1.00 0.00 O ATOM 304 CB ARG A 20 2.271 -1.625 0.307 1.00 0.00 C ATOM 305 CG ARG A 20 2.479 -3.069 0.781 1.00 0.00 C ATOM 306 CD ARG A 20 1.591 -3.344 1.998 1.00 0.00 C ATOM 307 NE ARG A 20 1.644 -4.798 2.337 1.00 0.00 N ATOM 308 CZ ARG A 20 0.543 -5.501 2.407 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.016 -5.997 1.315 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.029 -5.705 3.570 1.00 0.00 N ATOM 0 H ARG A 20 3.063 -0.666 -1.875 1.00 0.00 H new ATOM 0 HA ARG A 20 1.094 -2.623 -1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.234 -1.165 0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.813 -1.036 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.237 -3.764 -0.023 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.526 -3.231 1.038 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.926 -2.749 2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.564 -3.047 1.786 1.00 0.00 H new ATOM 0 HE ARG A 20 2.543 -5.245 2.515 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.464 -5.835 0.413 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.842 -6.546 1.367 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.385 -5.316 4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.888 -6.253 3.627 1.00 0.00 H new ATOM 324 N VAL A 21 0.251 0.514 -0.516 1.00 0.00 N ATOM 325 CA VAL A 21 -0.935 1.418 -0.298 1.00 0.00 C ATOM 326 C VAL A 21 -1.917 1.288 -1.498 1.00 0.00 C ATOM 327 O VAL A 21 -3.119 1.287 -1.304 1.00 0.00 O ATOM 328 CB VAL A 21 -0.429 2.873 -0.165 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.333 3.271 -1.432 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.606 3.835 0.054 1.00 0.00 C ATOM 0 H VAL A 21 1.151 0.994 -0.526 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.465 1.136 0.612 1.00 0.00 H new ATOM 0 HB VAL A 21 0.237 2.934 0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.688 4.297 -1.336 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.184 2.604 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.330 3.196 -2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.231 4.854 0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.288 3.774 -0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.136 3.560 0.966 1.00 0.00 H new ATOM 340 N GLU A 22 -1.399 1.155 -2.727 1.00 0.00 N ATOM 341 CA GLU A 22 -2.279 0.999 -3.941 1.00 0.00 C ATOM 342 C GLU A 22 -3.144 -0.267 -3.796 1.00 0.00 C ATOM 343 O GLU A 22 -4.306 -0.247 -4.152 1.00 0.00 O ATOM 344 CB GLU A 22 -1.416 0.915 -5.216 1.00 0.00 C ATOM 345 CG GLU A 22 -2.305 0.791 -6.474 1.00 0.00 C ATOM 346 CD GLU A 22 -3.182 2.040 -6.650 1.00 0.00 C ATOM 347 OE1 GLU A 22 -2.732 2.973 -7.292 1.00 0.00 O ATOM 348 OE2 GLU A 22 -4.295 2.040 -6.145 1.00 0.00 O ATOM 0 H GLU A 22 -0.399 1.150 -2.927 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.933 1.867 -4.023 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.789 1.803 -5.295 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.747 0.057 -5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.678 0.655 -7.355 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.937 -0.093 -6.392 1.00 0.00 H new ATOM 355 N TRP A 23 -2.598 -1.349 -3.240 1.00 0.00 N ATOM 356 CA TRP A 23 -3.405 -2.606 -3.022 1.00 0.00 C ATOM 357 C TRP A 23 -4.655 -2.250 -2.169 1.00 0.00 C ATOM 358 O TRP A 23 -5.745 -2.729 -2.436 1.00 0.00 O ATOM 359 CB TRP A 23 -2.524 -3.673 -2.299 1.00 0.00 C ATOM 360 CG TRP A 23 -3.369 -4.651 -1.518 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.292 -5.466 -2.053 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.413 -4.884 -0.086 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.888 -6.205 -1.052 1.00 0.00 N ATOM 364 CE2 TRP A 23 -4.381 -5.879 0.184 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.713 -4.341 0.990 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.642 -6.315 1.480 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -2.976 -4.766 2.293 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.939 -5.751 2.544 1.00 0.00 C ATOM 0 H TRP A 23 -1.628 -1.407 -2.931 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.729 -3.022 -3.976 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.927 -4.212 -3.034 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.826 -3.175 -1.626 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.531 -5.533 -3.104 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.613 -6.905 -1.209 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.961 -3.586 0.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.381 -7.082 1.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.431 -4.330 3.117 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.136 -6.072 3.556 1.00 0.00 H new ATOM 379 N LEU A 24 -4.487 -1.406 -1.163 1.00 0.00 N ATOM 380 CA LEU A 24 -5.635 -0.997 -0.288 1.00 0.00 C ATOM 381 C LEU A 24 -6.618 -0.129 -1.096 1.00 0.00 C ATOM 382 O LEU A 24 -7.813 -0.307 -0.991 1.00 0.00 O ATOM 383 CB LEU A 24 -5.128 -0.191 0.929 1.00 0.00 C ATOM 384 CG LEU A 24 -4.420 -1.101 1.958 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.170 -2.441 2.123 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.987 -1.372 1.498 1.00 0.00 C ATOM 0 H LEU A 24 -3.593 -0.983 -0.914 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.139 -1.896 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.439 0.583 0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.967 0.315 1.406 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.413 -0.590 2.921 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.650 -3.062 2.853 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.186 -2.249 2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.204 -2.959 1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.487 -2.014 2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.004 -1.867 0.527 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.447 -0.429 1.415 1.00 0.00 H new ATOM 398 N ARG A 25 -6.114 0.795 -1.913 1.00 0.00 N ATOM 399 CA ARG A 25 -7.011 1.671 -2.759 1.00 0.00 C ATOM 400 C ARG A 25 -7.753 0.804 -3.795 1.00 0.00 C ATOM 401 O ARG A 25 -8.946 0.960 -3.987 1.00 0.00 O ATOM 402 CB ARG A 25 -6.174 2.734 -3.490 1.00 0.00 C ATOM 403 CG ARG A 25 -5.851 3.895 -2.537 1.00 0.00 C ATOM 404 CD ARG A 25 -4.338 3.959 -2.294 1.00 0.00 C ATOM 405 NE ARG A 25 -3.735 5.044 -3.126 1.00 0.00 N ATOM 406 CZ ARG A 25 -3.309 4.787 -4.336 1.00 0.00 C ATOM 407 NH1 ARG A 25 -2.119 4.268 -4.514 1.00 0.00 N ATOM 408 NH2 ARG A 25 -4.076 5.049 -5.366 1.00 0.00 N ATOM 0 H ARG A 25 -5.116 0.976 -2.026 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.734 2.167 -2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.250 2.290 -3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.720 3.106 -4.357 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.201 4.836 -2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.375 3.759 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.138 4.144 -1.239 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.880 3.001 -2.542 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.655 5.988 -2.749 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.526 4.065 -3.710 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.786 4.067 -5.457 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.002 5.452 -5.223 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.747 4.850 -6.311 1.00 0.00 H new ATOM 422 N LYS A 26 -7.052 -0.126 -4.434 1.00 0.00 N ATOM 423 CA LYS A 26 -7.694 -1.049 -5.439 1.00 0.00 C ATOM 424 C LYS A 26 -8.716 -1.970 -4.734 1.00 0.00 C ATOM 425 O LYS A 26 -9.671 -2.411 -5.345 1.00 0.00 O ATOM 426 CB LYS A 26 -6.615 -1.915 -6.119 1.00 0.00 C ATOM 427 CG LYS A 26 -5.709 -1.045 -7.005 1.00 0.00 C ATOM 428 CD LYS A 26 -6.480 -0.559 -8.244 1.00 0.00 C ATOM 429 CE LYS A 26 -6.638 0.968 -8.198 1.00 0.00 C ATOM 430 NZ LYS A 26 -5.529 1.620 -8.963 1.00 0.00 N ATOM 0 H LYS A 26 -6.053 -0.281 -4.296 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.206 -0.448 -6.190 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.016 -2.422 -5.362 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.088 -2.690 -6.722 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.346 -0.189 -6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.834 -1.617 -7.314 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.950 -0.851 -9.150 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.461 -1.033 -8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.601 1.255 -8.621 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.629 1.312 -7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.468 2.624 -8.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.629 1.148 -8.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.718 1.542 -9.983 1.00 0.00 H new ATOM 444 N LYS A 27 -8.520 -2.248 -3.453 1.00 0.00 N ATOM 445 CA LYS A 27 -9.465 -3.114 -2.678 1.00 0.00 C ATOM 446 C LYS A 27 -10.639 -2.258 -2.139 1.00 0.00 C ATOM 447 O LYS A 27 -11.778 -2.699 -2.144 1.00 0.00 O ATOM 448 CB LYS A 27 -8.683 -3.762 -1.517 1.00 0.00 C ATOM 449 CG LYS A 27 -9.585 -4.696 -0.694 1.00 0.00 C ATOM 450 CD LYS A 27 -9.514 -6.139 -1.235 1.00 0.00 C ATOM 451 CE LYS A 27 -10.343 -6.302 -2.528 1.00 0.00 C ATOM 452 NZ LYS A 27 -11.773 -5.909 -2.303 1.00 0.00 N ATOM 0 H LYS A 27 -7.729 -1.901 -2.911 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.882 -3.893 -3.317 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.838 -4.324 -1.913 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.274 -2.985 -0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.277 -4.679 0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.614 -4.339 -0.729 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.475 -6.404 -1.432 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.881 -6.831 -0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.914 -5.688 -3.319 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.296 -7.337 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.372 -6.344 -3.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.079 -6.236 -1.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.861 -4.874 -2.355 1.00 0.00 H new ATOM 466 N LEU A 28 -10.364 -1.044 -1.679 1.00 0.00 N ATOM 467 CA LEU A 28 -11.441 -0.139 -1.136 1.00 0.00 C ATOM 468 C LEU A 28 -12.377 0.329 -2.267 1.00 0.00 C ATOM 469 O LEU A 28 -13.575 0.423 -2.064 1.00 0.00 O ATOM 470 CB LEU A 28 -10.799 1.092 -0.465 1.00 0.00 C ATOM 471 CG LEU A 28 -11.450 1.347 0.902 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.475 2.114 1.799 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.731 2.173 0.721 1.00 0.00 C ATOM 0 H LEU A 28 -9.427 -0.642 -1.659 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.023 -0.697 -0.403 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.728 0.932 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.919 1.968 -1.103 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.698 0.391 1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.938 2.294 2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.566 1.527 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.225 3.067 1.333 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.189 2.351 1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -12.486 3.127 0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -13.429 1.628 0.086 1.00 0.00 H new ATOM 485 N GLN A 29 -11.840 0.616 -3.452 1.00 0.00 N ATOM 486 CA GLN A 29 -12.693 1.077 -4.614 1.00 0.00 C ATOM 487 C GLN A 29 -13.800 0.045 -4.953 1.00 0.00 C ATOM 488 O GLN A 29 -14.828 0.421 -5.490 1.00 0.00 O ATOM 489 CB GLN A 29 -11.818 1.341 -5.859 1.00 0.00 C ATOM 490 CG GLN A 29 -11.035 0.080 -6.265 1.00 0.00 C ATOM 491 CD GLN A 29 -11.547 -0.455 -7.609 1.00 0.00 C ATOM 492 OE1 GLN A 29 -11.354 0.167 -8.635 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.186 -1.594 -7.652 1.00 0.00 N ATOM 0 H GLN A 29 -10.844 0.549 -3.659 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.177 2.007 -4.315 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.448 1.664 -6.688 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.122 2.154 -5.652 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.972 0.312 -6.339 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.142 -0.686 -5.497 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.350 -2.119 -6.793 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.521 -1.958 -8.544 1.00 0.00 H new ATOM 502 N ASP A 30 -13.608 -1.238 -4.627 1.00 0.00 N ATOM 503 CA ASP A 30 -14.660 -2.283 -4.908 1.00 0.00 C ATOM 504 C ASP A 30 -15.966 -1.886 -4.192 1.00 0.00 C ATOM 505 O ASP A 30 -16.981 -1.682 -4.833 1.00 0.00 O ATOM 506 CB ASP A 30 -14.187 -3.661 -4.397 1.00 0.00 C ATOM 507 CG ASP A 30 -13.027 -4.177 -5.254 1.00 0.00 C ATOM 508 OD1 ASP A 30 -13.274 -4.585 -6.377 1.00 0.00 O ATOM 509 OD2 ASP A 30 -11.910 -4.158 -4.771 1.00 0.00 O ATOM 0 H ASP A 30 -12.764 -1.595 -4.179 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.831 -2.346 -5.983 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -13.872 -3.582 -3.356 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -15.014 -4.371 -4.427 1.00 0.00 H new ATOM 514 N VAL A 31 -15.923 -1.732 -2.873 1.00 0.00 N ATOM 515 CA VAL A 31 -17.145 -1.303 -2.098 1.00 0.00 C ATOM 516 C VAL A 31 -17.423 0.207 -2.337 1.00 0.00 C ATOM 517 O VAL A 31 -18.563 0.636 -2.280 1.00 0.00 O ATOM 518 CB VAL A 31 -16.948 -1.607 -0.589 1.00 0.00 C ATOM 519 CG1 VAL A 31 -15.887 -0.684 0.036 1.00 0.00 C ATOM 520 CG2 VAL A 31 -18.280 -1.425 0.152 1.00 0.00 C ATOM 0 H VAL A 31 -15.091 -1.886 -2.304 1.00 0.00 H new ATOM 0 HA VAL A 31 -18.011 -1.865 -2.447 1.00 0.00 H new ATOM 0 HB VAL A 31 -16.604 -2.637 -0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -15.774 -0.923 1.093 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.934 -0.828 -0.473 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -16.201 0.355 -0.069 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -18.139 -1.639 1.211 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -18.626 -0.398 0.032 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -19.022 -2.108 -0.261 1.00 0.00 H new ATOM 530 N HIS A 32 -16.391 1.001 -2.622 1.00 0.00 N ATOM 531 CA HIS A 32 -16.583 2.471 -2.892 1.00 0.00 C ATOM 532 C HIS A 32 -17.432 2.688 -4.168 1.00 0.00 C ATOM 533 O HIS A 32 -18.082 3.713 -4.301 1.00 0.00 O ATOM 534 CB HIS A 32 -15.210 3.146 -3.073 1.00 0.00 C ATOM 535 CG HIS A 32 -15.165 4.432 -2.296 1.00 0.00 C ATOM 536 ND1 HIS A 32 -14.986 4.459 -0.922 1.00 0.00 N ATOM 537 CD2 HIS A 32 -15.272 5.744 -2.686 1.00 0.00 C ATOM 538 CE1 HIS A 32 -14.990 5.749 -0.538 1.00 0.00 C ATOM 539 NE2 HIS A 32 -15.161 6.574 -1.574 1.00 0.00 N ATOM 0 H HIS A 32 -15.423 0.683 -2.677 1.00 0.00 H new ATOM 0 HA HIS A 32 -17.106 2.913 -2.044 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -14.419 2.478 -2.733 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -15.028 3.343 -4.130 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -15.420 6.081 -3.701 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -14.870 6.077 0.484 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -15.202 7.593 -1.555 1.00 0.00 H new ATOM 547 N ASN A 33 -17.440 1.734 -5.099 1.00 0.00 N ATOM 548 CA ASN A 33 -18.251 1.879 -6.356 1.00 0.00 C ATOM 549 C ASN A 33 -19.693 1.334 -6.136 1.00 0.00 C ATOM 550 O ASN A 33 -20.214 0.571 -6.939 1.00 0.00 O ATOM 551 CB ASN A 33 -17.543 1.114 -7.494 1.00 0.00 C ATOM 552 CG ASN A 33 -17.871 1.766 -8.844 1.00 0.00 C ATOM 553 OD1 ASN A 33 -17.192 2.677 -9.269 1.00 0.00 O ATOM 554 ND2 ASN A 33 -18.891 1.337 -9.539 1.00 0.00 N ATOM 0 H ASN A 33 -16.914 0.863 -5.031 1.00 0.00 H new ATOM 0 HA ASN A 33 -18.332 2.932 -6.625 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -16.465 1.117 -7.331 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -17.862 0.072 -7.497 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -19.114 1.768 -10.436 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -19.464 0.571 -9.184 1.00 0.00 H new ATOM 561 N PHE A 34 -20.343 1.744 -5.055 1.00 0.00 N ATOM 562 CA PHE A 34 -21.746 1.292 -4.764 1.00 0.00 C ATOM 563 C PHE A 34 -22.594 2.533 -4.400 1.00 0.00 C ATOM 564 O PHE A 34 -23.126 2.647 -3.303 1.00 0.00 O ATOM 565 CB PHE A 34 -21.725 0.276 -3.602 1.00 0.00 C ATOM 566 CG PHE A 34 -21.447 -1.114 -4.137 1.00 0.00 C ATOM 567 CD1 PHE A 34 -20.127 -1.560 -4.280 1.00 0.00 C ATOM 568 CD2 PHE A 34 -22.510 -1.956 -4.486 1.00 0.00 C ATOM 569 CE1 PHE A 34 -19.872 -2.845 -4.771 1.00 0.00 C ATOM 570 CE2 PHE A 34 -22.253 -3.241 -4.977 1.00 0.00 C ATOM 571 CZ PHE A 34 -20.933 -3.684 -5.119 1.00 0.00 C ATOM 0 H PHE A 34 -19.951 2.379 -4.360 1.00 0.00 H new ATOM 0 HA PHE A 34 -22.184 0.804 -5.635 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -20.961 0.556 -2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -22.681 0.289 -3.079 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -19.306 -0.912 -4.011 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -23.528 -1.614 -4.376 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -18.854 -3.188 -4.881 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -23.073 -3.890 -5.246 1.00 0.00 H new ATOM 0 HZ PHE A 34 -20.735 -4.676 -5.498 1.00 0.00 H new ATOM 581 N VAL A 35 -22.701 3.476 -5.325 1.00 0.00 N ATOM 582 CA VAL A 35 -23.486 4.735 -5.072 1.00 0.00 C ATOM 583 C VAL A 35 -24.577 4.881 -6.154 1.00 0.00 C ATOM 584 O VAL A 35 -25.755 4.855 -5.842 1.00 0.00 O ATOM 585 CB VAL A 35 -22.532 5.957 -5.092 1.00 0.00 C ATOM 586 CG1 VAL A 35 -23.297 7.232 -4.714 1.00 0.00 C ATOM 587 CG2 VAL A 35 -21.386 5.748 -4.089 1.00 0.00 C ATOM 0 H VAL A 35 -22.273 3.422 -6.249 1.00 0.00 H new ATOM 0 HA VAL A 35 -23.963 4.684 -4.093 1.00 0.00 H new ATOM 0 HB VAL A 35 -22.125 6.060 -6.098 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -22.616 8.083 -4.732 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -24.104 7.398 -5.428 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -23.715 7.122 -3.713 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -20.721 6.612 -4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -21.797 5.631 -3.086 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -20.826 4.852 -4.358 1.00 0.00 H new ATOM 597 N ALA A 36 -24.184 5.028 -7.420 1.00 0.00 N ATOM 598 CA ALA A 36 -25.165 5.177 -8.563 1.00 0.00 C ATOM 599 C ALA A 36 -26.104 6.399 -8.350 1.00 0.00 C ATOM 600 O ALA A 36 -27.284 6.351 -8.668 1.00 0.00 O ATOM 601 CB ALA A 36 -25.985 3.879 -8.706 1.00 0.00 C ATOM 0 H ALA A 36 -23.205 5.050 -7.707 1.00 0.00 H new ATOM 0 HA ALA A 36 -24.605 5.355 -9.481 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -26.692 3.984 -9.529 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -25.313 3.045 -8.909 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -26.530 3.689 -7.781 1.00 0.00 H new ATOM 607 N LEU A 37 -25.575 7.500 -7.828 1.00 0.00 N ATOM 608 CA LEU A 37 -26.407 8.740 -7.597 1.00 0.00 C ATOM 609 C LEU A 37 -25.495 9.955 -7.322 1.00 0.00 C ATOM 610 O LEU A 37 -24.356 9.804 -6.900 1.00 0.00 O ATOM 611 CB LEU A 37 -27.384 8.533 -6.411 1.00 0.00 C ATOM 612 CG LEU A 37 -26.641 8.063 -5.143 1.00 0.00 C ATOM 613 CD1 LEU A 37 -26.381 9.253 -4.213 1.00 0.00 C ATOM 614 CD2 LEU A 37 -27.496 7.026 -4.408 1.00 0.00 C ATOM 0 H LEU A 37 -24.597 7.589 -7.552 1.00 0.00 H new ATOM 0 HA LEU A 37 -26.990 8.931 -8.498 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -27.908 9.466 -6.202 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -28.140 7.797 -6.685 1.00 0.00 H new ATOM 0 HG LEU A 37 -25.688 7.620 -5.433 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -25.856 8.910 -3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -25.771 9.993 -4.731 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -27.331 9.703 -3.924 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -26.973 6.693 -3.512 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -28.449 7.474 -4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -27.675 6.173 -5.062 1.00 0.00 H new ATOM 626 N GLY A 38 -25.997 11.156 -7.563 1.00 0.00 N ATOM 627 CA GLY A 38 -25.188 12.400 -7.331 1.00 0.00 C ATOM 628 C GLY A 38 -24.447 12.773 -8.620 1.00 0.00 C ATOM 629 O GLY A 38 -24.823 13.715 -9.300 1.00 0.00 O ATOM 0 H GLY A 38 -26.940 11.322 -7.913 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -25.839 13.218 -7.023 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -24.475 12.238 -6.522 1.00 0.00 H new ATOM 633 N ALA A 39 -23.406 12.032 -8.959 1.00 0.00 N ATOM 634 CA ALA A 39 -22.625 12.313 -10.211 1.00 0.00 C ATOM 635 C ALA A 39 -23.175 11.461 -11.373 1.00 0.00 C ATOM 636 O ALA A 39 -23.322 10.254 -11.201 1.00 0.00 O ATOM 637 CB ALA A 39 -21.142 11.985 -9.979 1.00 0.00 C ATOM 638 OXT ALA A 39 -23.448 12.031 -12.416 1.00 0.00 O ATOM 0 H ALA A 39 -23.065 11.240 -8.415 1.00 0.00 H new ATOM 0 HA ALA A 39 -22.723 13.368 -10.467 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -20.577 12.190 -10.889 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -20.756 12.600 -9.166 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -21.039 10.932 -9.717 1.00 0.00 H new TER 644 ALA A 39