USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 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 ALA N :NH3+ -143:sc= -0.076 (180deg=-1.45!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.157 USER MOD Single : A 16 GLN : amide:sc= 0.0124 X(o=0.012,f=-0.41) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 80:sc= 0.345 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.202 31.754 -23.714 1.00 0.00 N ATOM 2 CA ALA A 1 -18.020 33.087 -23.115 1.00 0.00 C ATOM 3 C ALA A 1 -17.743 32.995 -21.604 1.00 0.00 C ATOM 4 O ALA A 1 -16.641 33.344 -21.213 1.00 0.00 O ATOM 5 CB ALA A 1 -19.163 34.060 -23.448 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.779 31.740 -24.664 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.738 31.039 -23.118 1.00 0.00 H new ATOM 0 H3 ALA A 1 -19.217 31.541 -23.784 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.132 33.516 -23.579 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.969 35.024 -22.977 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.227 34.190 -24.528 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -20.104 33.657 -23.075 1.00 0.00 H new ATOM 13 N PRO A 2 -18.692 32.531 -20.761 1.00 0.00 N ATOM 14 CA PRO A 2 -18.424 32.351 -19.341 1.00 0.00 C ATOM 15 C PRO A 2 -17.474 31.172 -19.116 1.00 0.00 C ATOM 16 O PRO A 2 -17.460 30.236 -19.921 1.00 0.00 O ATOM 17 CB PRO A 2 -19.785 32.118 -18.681 1.00 0.00 C ATOM 18 CG PRO A 2 -20.681 31.569 -19.799 1.00 0.00 C ATOM 19 CD PRO A 2 -20.010 31.991 -21.105 1.00 0.00 C ATOM 0 HA PRO A 2 -17.931 33.221 -18.909 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -19.707 31.411 -17.855 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -20.188 33.044 -18.271 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -20.768 30.484 -19.735 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -21.690 31.974 -19.728 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -19.913 31.141 -21.780 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -20.610 32.741 -21.621 1.00 0.00 H new ATOM 27 N LEU A 3 -16.728 31.208 -18.007 1.00 0.00 N ATOM 28 CA LEU A 3 -15.746 30.195 -17.621 1.00 0.00 C ATOM 29 C LEU A 3 -14.770 29.867 -18.771 1.00 0.00 C ATOM 30 O LEU A 3 -14.761 28.762 -19.315 1.00 0.00 O ATOM 31 CB LEU A 3 -16.480 28.980 -17.000 1.00 0.00 C ATOM 32 CG LEU A 3 -15.819 28.345 -15.765 1.00 0.00 C ATOM 33 CD1 LEU A 3 -14.315 28.089 -15.920 1.00 0.00 C ATOM 34 CD2 LEU A 3 -16.060 29.198 -14.510 1.00 0.00 C ATOM 0 H LEU A 3 -16.795 31.970 -17.332 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.090 30.584 -16.843 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.488 29.292 -16.727 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.581 28.212 -17.767 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.298 27.372 -15.659 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.926 27.640 -15.006 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.146 27.412 -16.757 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.803 29.033 -16.107 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.582 28.726 -13.652 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.638 30.192 -14.659 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.131 29.282 -14.328 1.00 0.00 H new ATOM 46 N GLU A 4 -13.935 30.839 -19.143 1.00 0.00 N ATOM 47 CA GLU A 4 -12.862 30.666 -20.133 1.00 0.00 C ATOM 48 C GLU A 4 -11.837 29.584 -19.721 1.00 0.00 C ATOM 49 O GLU A 4 -11.601 28.660 -20.493 1.00 0.00 O ATOM 50 CB GLU A 4 -12.143 32.005 -20.426 1.00 0.00 C ATOM 51 CG GLU A 4 -12.166 32.388 -21.914 1.00 0.00 C ATOM 52 CD GLU A 4 -11.148 33.493 -22.281 1.00 0.00 C ATOM 53 OE1 GLU A 4 -10.162 33.718 -21.536 1.00 0.00 O ATOM 54 OE2 GLU A 4 -11.394 34.113 -23.341 1.00 0.00 O ATOM 0 H GLU A 4 -13.983 31.784 -18.761 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.346 30.321 -21.047 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.614 32.798 -19.845 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.108 31.936 -20.091 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.959 31.501 -22.513 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.168 32.725 -22.179 1.00 0.00 H new ATOM 61 N PRO A 5 -11.192 29.679 -18.541 1.00 0.00 N ATOM 62 CA PRO A 5 -10.196 28.707 -18.107 1.00 0.00 C ATOM 63 C PRO A 5 -10.862 27.420 -17.614 1.00 0.00 C ATOM 64 O PRO A 5 -11.448 27.387 -16.534 1.00 0.00 O ATOM 65 CB PRO A 5 -9.380 29.395 -17.011 1.00 0.00 C ATOM 66 CG PRO A 5 -10.300 30.479 -16.451 1.00 0.00 C ATOM 67 CD PRO A 5 -11.357 30.718 -17.529 1.00 0.00 C ATOM 0 HA PRO A 5 -9.548 28.401 -18.928 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.086 28.688 -16.235 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.463 29.825 -17.414 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.759 30.159 -15.516 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.745 31.392 -16.237 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.358 30.680 -17.100 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.237 31.707 -17.971 1.00 0.00 H new ATOM 75 N VAL A 6 -10.760 26.353 -18.410 1.00 0.00 N ATOM 76 CA VAL A 6 -11.296 25.026 -18.082 1.00 0.00 C ATOM 77 C VAL A 6 -10.656 24.527 -16.772 1.00 0.00 C ATOM 78 O VAL A 6 -9.463 24.733 -16.529 1.00 0.00 O ATOM 79 CB VAL A 6 -11.036 24.037 -19.243 1.00 0.00 C ATOM 80 CG1 VAL A 6 -11.703 22.661 -19.046 1.00 0.00 C ATOM 81 CG2 VAL A 6 -11.527 24.579 -20.598 1.00 0.00 C ATOM 0 H VAL A 6 -10.295 26.386 -19.317 1.00 0.00 H new ATOM 0 HA VAL A 6 -12.375 25.093 -17.941 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.952 23.921 -19.241 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -11.477 22.021 -19.899 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.322 22.199 -18.135 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -12.782 22.788 -18.964 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -11.321 23.847 -21.379 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -12.600 24.764 -20.548 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -11.008 25.510 -20.827 1.00 0.00 H new ATOM 91 N TYR A 7 -11.454 23.832 -15.951 1.00 0.00 N ATOM 92 CA TYR A 7 -11.039 23.237 -14.676 1.00 0.00 C ATOM 93 C TYR A 7 -11.013 21.694 -14.794 1.00 0.00 C ATOM 94 O TYR A 7 -12.017 21.047 -14.505 1.00 0.00 O ATOM 95 CB TYR A 7 -11.966 23.733 -13.545 1.00 0.00 C ATOM 96 CG TYR A 7 -11.336 24.750 -12.617 1.00 0.00 C ATOM 97 CD1 TYR A 7 -10.186 24.402 -11.885 1.00 0.00 C ATOM 98 CD2 TYR A 7 -11.924 26.019 -12.452 1.00 0.00 C ATOM 99 CE1 TYR A 7 -9.591 25.339 -11.015 1.00 0.00 C ATOM 100 CE2 TYR A 7 -11.350 26.946 -11.570 1.00 0.00 C ATOM 101 CZ TYR A 7 -10.169 26.620 -10.869 1.00 0.00 C ATOM 102 OH TYR A 7 -9.568 27.562 -10.093 1.00 0.00 O ATOM 0 H TYR A 7 -12.437 23.664 -16.164 1.00 0.00 H new ATOM 0 HA TYR A 7 -10.026 23.553 -14.427 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -12.859 24.171 -13.990 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -12.291 22.875 -12.956 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.758 23.416 -11.989 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -12.816 26.278 -13.004 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.699 25.079 -10.464 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.813 27.911 -11.427 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.100 28.385 -10.106 1.00 0.00 H new ATOM 112 N PRO A 8 -9.879 21.079 -15.197 1.00 0.00 N ATOM 113 CA PRO A 8 -9.732 19.622 -15.227 1.00 0.00 C ATOM 114 C PRO A 8 -9.558 18.984 -13.837 1.00 0.00 C ATOM 115 O PRO A 8 -9.551 17.760 -13.725 1.00 0.00 O ATOM 116 CB PRO A 8 -8.531 19.347 -16.140 1.00 0.00 C ATOM 117 CG PRO A 8 -7.688 20.625 -16.079 1.00 0.00 C ATOM 118 CD PRO A 8 -8.653 21.726 -15.642 1.00 0.00 C ATOM 0 HA PRO A 8 -10.645 19.162 -15.604 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.963 18.482 -15.796 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.851 19.133 -17.160 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.865 20.520 -15.372 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.247 20.852 -17.050 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.219 22.320 -14.838 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.857 22.408 -16.468 1.00 0.00 H new ATOM 126 N GLY A 9 -9.429 19.809 -12.781 1.00 0.00 N ATOM 127 CA GLY A 9 -9.263 19.390 -11.392 1.00 0.00 C ATOM 128 C GLY A 9 -7.809 19.515 -10.950 1.00 0.00 C ATOM 129 O GLY A 9 -6.988 18.660 -11.270 1.00 0.00 O ATOM 0 H GLY A 9 -9.439 20.824 -12.885 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.896 20.000 -10.747 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.593 18.357 -11.279 1.00 0.00 H new ATOM 133 N ASP A 10 -7.487 20.586 -10.218 1.00 0.00 N ATOM 134 CA ASP A 10 -6.127 20.874 -9.744 1.00 0.00 C ATOM 135 C ASP A 10 -6.164 21.254 -8.253 1.00 0.00 C ATOM 136 O ASP A 10 -6.256 22.427 -7.893 1.00 0.00 O ATOM 137 CB ASP A 10 -5.459 21.935 -10.654 1.00 0.00 C ATOM 138 CG ASP A 10 -3.952 21.713 -10.876 1.00 0.00 C ATOM 139 OD1 ASP A 10 -3.351 20.955 -10.080 1.00 0.00 O ATOM 140 OD2 ASP A 10 -3.427 22.267 -11.875 1.00 0.00 O ATOM 0 H ASP A 10 -8.171 21.287 -9.934 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.500 19.985 -9.815 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.961 21.937 -11.621 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.609 22.921 -10.215 1.00 0.00 H new ATOM 145 N ASN A 11 -6.183 20.242 -7.375 1.00 0.00 N ATOM 146 CA ASN A 11 -6.228 20.410 -5.925 1.00 0.00 C ATOM 147 C ASN A 11 -5.694 19.151 -5.227 1.00 0.00 C ATOM 148 O ASN A 11 -6.418 18.175 -5.053 1.00 0.00 O ATOM 149 CB ASN A 11 -7.659 20.746 -5.467 1.00 0.00 C ATOM 150 CG ASN A 11 -7.707 21.128 -4.001 1.00 0.00 C ATOM 151 OD1 ASN A 11 -7.008 22.022 -3.548 1.00 0.00 O ATOM 152 ND2 ASN A 11 -8.527 20.478 -3.202 1.00 0.00 N ATOM 0 H ASN A 11 -6.167 19.264 -7.664 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.586 21.245 -5.644 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.050 21.566 -6.069 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.307 19.887 -5.640 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.575 20.722 -2.213 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.114 19.730 -3.572 1.00 0.00 H new ATOM 159 N ALA A 12 -4.416 19.178 -4.830 1.00 0.00 N ATOM 160 CA ALA A 12 -3.756 18.097 -4.100 1.00 0.00 C ATOM 161 C ALA A 12 -3.297 18.575 -2.711 1.00 0.00 C ATOM 162 O ALA A 12 -3.520 19.719 -2.320 1.00 0.00 O ATOM 163 CB ALA A 12 -2.621 17.513 -4.962 1.00 0.00 C ATOM 0 H ALA A 12 -3.801 19.971 -5.013 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.461 17.287 -3.911 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.129 16.707 -4.418 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.034 17.123 -5.892 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.896 18.295 -5.187 1.00 0.00 H new ATOM 169 N THR A 13 -2.680 17.673 -1.945 1.00 0.00 N ATOM 170 CA THR A 13 -2.243 17.927 -0.573 1.00 0.00 C ATOM 171 C THR A 13 -0.937 17.161 -0.270 1.00 0.00 C ATOM 172 O THR A 13 -0.731 16.065 -0.805 1.00 0.00 O ATOM 173 CB THR A 13 -3.389 17.629 0.428 1.00 0.00 C ATOM 174 OG1 THR A 13 -2.874 17.385 1.713 1.00 0.00 O ATOM 175 CG2 THR A 13 -4.326 16.477 0.057 1.00 0.00 C ATOM 0 H THR A 13 -2.467 16.729 -2.268 1.00 0.00 H new ATOM 0 HA THR A 13 -2.007 18.985 -0.455 1.00 0.00 H new ATOM 0 HB THR A 13 -3.997 18.533 0.396 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.612 17.200 2.331 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.086 16.363 0.830 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.808 16.693 -0.897 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.752 15.554 -0.027 1.00 0.00 H new ATOM 183 N PRO A 14 -0.024 17.735 0.547 1.00 0.00 N ATOM 184 CA PRO A 14 1.225 17.081 0.931 1.00 0.00 C ATOM 185 C PRO A 14 0.959 15.920 1.895 1.00 0.00 C ATOM 186 O PRO A 14 -0.051 15.901 2.592 1.00 0.00 O ATOM 187 CB PRO A 14 2.083 18.168 1.584 1.00 0.00 C ATOM 188 CG PRO A 14 1.087 19.214 2.085 1.00 0.00 C ATOM 189 CD PRO A 14 -0.169 19.012 1.237 1.00 0.00 C ATOM 0 HA PRO A 14 1.733 16.647 0.070 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.675 17.763 2.404 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.783 18.601 0.869 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.872 19.077 3.145 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.483 20.223 1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.060 19.011 1.864 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.284 19.825 0.521 1.00 0.00 H new ATOM 197 N GLU A 15 1.859 14.928 1.908 1.00 0.00 N ATOM 198 CA GLU A 15 1.740 13.662 2.653 1.00 0.00 C ATOM 199 C GLU A 15 0.457 12.866 2.334 1.00 0.00 C ATOM 200 O GLU A 15 0.249 11.782 2.859 1.00 0.00 O ATOM 201 CB GLU A 15 2.019 13.934 4.152 1.00 0.00 C ATOM 202 CG GLU A 15 1.779 12.721 5.074 1.00 0.00 C ATOM 203 CD GLU A 15 2.585 12.736 6.378 1.00 0.00 C ATOM 204 OE1 GLU A 15 2.914 13.839 6.860 1.00 0.00 O ATOM 205 OE2 GLU A 15 2.864 11.610 6.857 1.00 0.00 O ATOM 0 H GLU A 15 2.728 14.986 1.378 1.00 0.00 H new ATOM 0 HA GLU A 15 2.505 12.966 2.310 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.053 14.261 4.263 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.387 14.758 4.483 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.718 12.673 5.319 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.020 11.811 4.524 1.00 0.00 H new ATOM 212 N GLN A 16 -0.349 13.325 1.380 1.00 0.00 N ATOM 213 CA GLN A 16 -1.551 12.650 0.922 1.00 0.00 C ATOM 214 C GLN A 16 -1.306 11.980 -0.425 1.00 0.00 C ATOM 215 O GLN A 16 -1.813 10.889 -0.639 1.00 0.00 O ATOM 216 CB GLN A 16 -2.668 13.685 0.836 1.00 0.00 C ATOM 217 CG GLN A 16 -4.032 13.055 0.520 1.00 0.00 C ATOM 218 CD GLN A 16 -4.800 12.507 1.718 1.00 0.00 C ATOM 219 OE1 GLN A 16 -4.359 12.494 2.857 1.00 0.00 O ATOM 220 NE2 GLN A 16 -6.009 12.037 1.473 1.00 0.00 N ATOM 0 H GLN A 16 -0.175 14.204 0.892 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.837 11.863 1.620 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.731 14.225 1.780 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.422 14.416 0.066 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.652 13.803 0.026 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.881 12.245 -0.193 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.377 12.048 0.522 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.575 11.663 2.235 1.00 0.00 H new ATOM 229 N MET A 17 -0.517 12.566 -1.333 1.00 0.00 N ATOM 230 CA MET A 17 -0.240 11.985 -2.643 1.00 0.00 C ATOM 231 C MET A 17 0.552 10.680 -2.519 1.00 0.00 C ATOM 232 O MET A 17 0.186 9.662 -3.110 1.00 0.00 O ATOM 233 CB MET A 17 0.511 13.020 -3.490 1.00 0.00 C ATOM 234 CG MET A 17 -0.437 13.773 -4.423 1.00 0.00 C ATOM 235 SD MET A 17 -1.081 12.736 -5.764 1.00 0.00 S ATOM 236 CE MET A 17 -2.128 13.929 -6.638 1.00 0.00 C ATOM 0 H MET A 17 -0.053 13.460 -1.175 1.00 0.00 H new ATOM 0 HA MET A 17 -1.180 11.731 -3.133 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.018 13.729 -2.835 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.282 12.521 -4.078 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.271 14.168 -3.843 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.086 14.628 -4.851 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.598 13.443 -7.493 1.00 0.00 H new ATOM 0 HE2 MET A 17 -2.899 14.300 -5.963 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.518 14.763 -6.985 1.00 0.00 H new ATOM 245 N ALA A 18 1.593 10.690 -1.672 1.00 0.00 N ATOM 246 CA ALA A 18 2.350 9.479 -1.373 1.00 0.00 C ATOM 247 C ALA A 18 1.517 8.462 -0.582 1.00 0.00 C ATOM 248 O ALA A 18 1.785 7.260 -0.648 1.00 0.00 O ATOM 249 CB ALA A 18 3.646 9.874 -0.625 1.00 0.00 C ATOM 0 H ALA A 18 1.924 11.524 -1.187 1.00 0.00 H new ATOM 0 HA ALA A 18 2.614 8.982 -2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.221 8.977 -0.395 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.241 10.536 -1.254 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.389 10.387 0.302 1.00 0.00 H new ATOM 255 N ARG A 19 0.475 8.922 0.128 1.00 0.00 N ATOM 256 CA ARG A 19 -0.445 8.066 0.882 1.00 0.00 C ATOM 257 C ARG A 19 -1.508 7.447 -0.003 1.00 0.00 C ATOM 258 O ARG A 19 -1.732 6.257 0.126 1.00 0.00 O ATOM 259 CB ARG A 19 -1.118 8.834 2.020 1.00 0.00 C ATOM 260 CG ARG A 19 -1.338 7.972 3.271 1.00 0.00 C ATOM 261 CD ARG A 19 -0.028 7.779 4.042 1.00 0.00 C ATOM 262 NE ARG A 19 -0.278 7.473 5.463 1.00 0.00 N ATOM 263 CZ ARG A 19 0.611 7.535 6.448 1.00 0.00 C ATOM 264 NH1 ARG A 19 1.881 7.780 6.222 1.00 0.00 N ATOM 265 NH2 ARG A 19 0.230 7.354 7.691 1.00 0.00 N ATOM 0 H ARG A 19 0.247 9.914 0.193 1.00 0.00 H new ATOM 0 HA ARG A 19 0.163 7.264 1.301 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.506 9.697 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.078 9.218 1.675 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.078 8.444 3.917 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.740 7.001 2.982 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.546 6.970 3.590 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.578 8.682 3.964 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.224 7.186 5.713 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.210 7.929 5.268 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.539 7.821 7.000 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.750 7.165 7.902 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.914 7.402 8.446 1.00 0.00 H new ATOM 279 N TYR A 20 -2.125 8.202 -0.912 1.00 0.00 N ATOM 280 CA TYR A 20 -3.113 7.743 -1.883 1.00 0.00 C ATOM 281 C TYR A 20 -2.595 6.523 -2.655 1.00 0.00 C ATOM 282 O TYR A 20 -3.257 5.493 -2.718 1.00 0.00 O ATOM 283 CB TYR A 20 -3.437 8.920 -2.829 1.00 0.00 C ATOM 284 CG TYR A 20 -4.738 9.655 -2.549 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.954 8.943 -2.515 1.00 0.00 C ATOM 286 CD2 TYR A 20 -4.741 11.057 -2.369 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.161 9.621 -2.267 1.00 0.00 C ATOM 288 CE2 TYR A 20 -5.952 11.736 -2.119 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.166 11.013 -2.060 1.00 0.00 C ATOM 290 OH TYR A 20 -8.346 11.639 -1.806 1.00 0.00 O ATOM 0 H TYR A 20 -1.938 9.201 -0.993 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.023 7.425 -1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.618 9.638 -2.779 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.468 8.542 -3.851 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.959 7.876 -2.680 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.815 11.609 -2.423 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.089 9.070 -2.235 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -5.952 12.806 -1.973 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.188 12.598 -1.684 1.00 0.00 H new ATOM 300 N TYR A 21 -1.367 6.634 -3.179 1.00 0.00 N ATOM 301 CA TYR A 21 -0.689 5.540 -3.870 1.00 0.00 C ATOM 302 C TYR A 21 -0.268 4.403 -2.918 1.00 0.00 C ATOM 303 O TYR A 21 -0.416 3.226 -3.234 1.00 0.00 O ATOM 304 CB TYR A 21 0.527 6.137 -4.587 1.00 0.00 C ATOM 305 CG TYR A 21 1.304 5.113 -5.385 1.00 0.00 C ATOM 306 CD1 TYR A 21 2.289 4.330 -4.754 1.00 0.00 C ATOM 307 CD2 TYR A 21 1.006 4.907 -6.747 1.00 0.00 C ATOM 308 CE1 TYR A 21 2.969 3.334 -5.473 1.00 0.00 C ATOM 309 CE2 TYR A 21 1.698 3.926 -7.475 1.00 0.00 C ATOM 310 CZ TYR A 21 2.680 3.134 -6.833 1.00 0.00 C ATOM 311 OH TYR A 21 3.339 2.163 -7.521 1.00 0.00 O ATOM 0 H TYR A 21 -0.817 7.492 -3.133 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.377 5.082 -4.581 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.194 6.933 -5.253 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.188 6.594 -3.851 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.523 4.496 -3.713 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.246 5.503 -7.230 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.712 2.723 -4.982 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.482 3.776 -8.522 1.00 0.00 H new ATOM 0 HH TYR A 21 3.026 2.150 -8.449 1.00 0.00 H new ATOM 321 N SER A 22 0.267 4.741 -1.732 1.00 0.00 N ATOM 322 CA SER A 22 0.670 3.739 -0.741 1.00 0.00 C ATOM 323 C SER A 22 -0.522 2.921 -0.234 1.00 0.00 C ATOM 324 O SER A 22 -0.430 1.695 -0.182 1.00 0.00 O ATOM 325 CB SER A 22 1.429 4.417 0.401 1.00 0.00 C ATOM 326 OG SER A 22 1.812 3.495 1.401 1.00 0.00 O ATOM 0 H SER A 22 0.429 5.705 -1.440 1.00 0.00 H new ATOM 0 HA SER A 22 1.339 3.027 -1.223 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.316 4.911 0.004 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.803 5.192 0.843 1.00 0.00 H new ATOM 0 HG SER A 22 2.295 3.965 2.112 1.00 0.00 H new ATOM 332 N ALA A 23 -1.663 3.557 0.057 1.00 0.00 N ATOM 333 CA ALA A 23 -2.907 2.919 0.476 1.00 0.00 C ATOM 334 C ALA A 23 -3.489 2.048 -0.630 1.00 0.00 C ATOM 335 O ALA A 23 -4.069 1.002 -0.342 1.00 0.00 O ATOM 336 CB ALA A 23 -3.908 3.999 0.918 1.00 0.00 C ATOM 0 H ALA A 23 -1.743 4.572 0.003 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.697 2.260 1.318 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.839 3.526 1.232 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.489 4.564 1.751 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.107 4.674 0.085 1.00 0.00 H new ATOM 342 N LEU A 24 -3.280 2.429 -1.902 1.00 0.00 N ATOM 343 CA LEU A 24 -3.577 1.619 -3.065 1.00 0.00 C ATOM 344 C LEU A 24 -2.738 0.342 -3.042 1.00 0.00 C ATOM 345 O LEU A 24 -3.294 -0.754 -2.976 1.00 0.00 O ATOM 346 CB LEU A 24 -3.416 2.487 -4.333 1.00 0.00 C ATOM 347 CG LEU A 24 -3.180 1.717 -5.645 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.473 1.076 -6.132 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.618 2.622 -6.741 1.00 0.00 C ATOM 0 H LEU A 24 -2.887 3.339 -2.142 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.611 1.275 -3.062 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.311 3.098 -4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.581 3.170 -4.179 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.446 0.940 -5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.285 0.537 -7.060 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.842 0.381 -5.377 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.220 1.851 -6.308 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.466 2.041 -7.650 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.321 3.431 -6.941 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.666 3.041 -6.414 1.00 0.00 H new ATOM 361 N ARG A 25 -1.399 0.463 -3.051 1.00 0.00 N ATOM 362 CA ARG A 25 -0.542 -0.722 -3.047 1.00 0.00 C ATOM 363 C ARG A 25 -0.723 -1.565 -1.784 1.00 0.00 C ATOM 364 O ARG A 25 -0.557 -2.780 -1.858 1.00 0.00 O ATOM 365 CB ARG A 25 0.932 -0.328 -3.270 1.00 0.00 C ATOM 366 CG ARG A 25 1.453 -0.866 -4.615 1.00 0.00 C ATOM 367 CD ARG A 25 1.391 -2.407 -4.752 1.00 0.00 C ATOM 368 NE ARG A 25 2.725 -3.026 -4.875 1.00 0.00 N ATOM 369 CZ ARG A 25 3.582 -2.895 -5.884 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.329 -2.132 -6.922 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.723 -3.540 -5.870 1.00 0.00 N ATOM 0 H ARG A 25 -0.900 1.353 -3.061 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.851 -1.354 -3.880 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.029 0.757 -3.247 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.543 -0.720 -2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.873 -0.418 -5.422 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.485 -0.542 -4.747 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.881 -2.824 -3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.794 -2.665 -5.627 1.00 0.00 H new ATOM 0 HE ARG A 25 3.023 -3.620 -4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.451 -1.615 -6.973 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.010 -2.056 -7.677 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.957 -4.146 -5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.377 -3.436 -6.646 1.00 0.00 H new ATOM 385 N ARG A 26 -1.145 -0.965 -0.670 1.00 0.00 N ATOM 386 CA ARG A 26 -1.496 -1.661 0.564 1.00 0.00 C ATOM 387 C ARG A 26 -2.654 -2.623 0.351 1.00 0.00 C ATOM 388 O ARG A 26 -2.496 -3.820 0.595 1.00 0.00 O ATOM 389 CB ARG A 26 -1.819 -0.644 1.659 1.00 0.00 C ATOM 390 CG ARG A 26 -1.783 -1.267 3.062 1.00 0.00 C ATOM 391 CD ARG A 26 -3.106 -1.073 3.818 1.00 0.00 C ATOM 392 NE ARG A 26 -2.922 -1.278 5.272 1.00 0.00 N ATOM 393 CZ ARG A 26 -2.279 -0.478 6.109 1.00 0.00 C ATOM 394 NH1 ARG A 26 -1.754 0.664 5.716 1.00 0.00 N ATOM 395 NH2 ARG A 26 -2.122 -0.804 7.372 1.00 0.00 N ATOM 0 H ARG A 26 -1.254 0.047 -0.602 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.639 -2.257 0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.105 0.178 1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.806 -0.219 1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.567 -2.332 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.970 -0.821 3.635 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.490 -0.069 3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.851 -1.773 3.440 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.333 -2.122 5.671 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.837 0.955 4.742 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.265 1.258 6.386 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.498 -1.685 7.722 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.624 -0.176 8.003 1.00 0.00 H new ATOM 409 N TYR A 27 -3.806 -2.128 -0.123 1.00 0.00 N ATOM 410 CA TYR A 27 -4.949 -3.009 -0.360 1.00 0.00 C ATOM 411 C TYR A 27 -4.672 -3.974 -1.527 1.00 0.00 C ATOM 412 O TYR A 27 -5.101 -5.124 -1.478 1.00 0.00 O ATOM 413 CB TYR A 27 -6.250 -2.193 -0.550 1.00 0.00 C ATOM 414 CG TYR A 27 -6.574 -1.747 -1.968 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.033 -2.697 -2.901 1.00 0.00 C ATOM 416 CD2 TYR A 27 -6.439 -0.400 -2.358 1.00 0.00 C ATOM 417 CE1 TYR A 27 -7.273 -2.334 -4.237 1.00 0.00 C ATOM 418 CE2 TYR A 27 -6.712 -0.023 -3.694 1.00 0.00 C ATOM 419 CZ TYR A 27 -7.102 -0.994 -4.638 1.00 0.00 C ATOM 420 OH TYR A 27 -7.307 -0.665 -5.941 1.00 0.00 O ATOM 0 H TYR A 27 -3.966 -1.145 -0.344 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.098 -3.628 0.525 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.084 -2.791 -0.182 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.191 -1.306 0.081 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.202 -3.716 -2.586 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.128 0.343 -1.639 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.587 -3.079 -4.953 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.621 1.011 -3.991 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.152 0.295 -6.064 1.00 0.00 H new ATOM 430 N ILE A 28 -3.929 -3.561 -2.561 1.00 0.00 N ATOM 431 CA ILE A 28 -3.598 -4.449 -3.685 1.00 0.00 C ATOM 432 C ILE A 28 -2.697 -5.607 -3.237 1.00 0.00 C ATOM 433 O ILE A 28 -2.955 -6.761 -3.588 1.00 0.00 O ATOM 434 CB ILE A 28 -2.999 -3.628 -4.852 1.00 0.00 C ATOM 435 CG1 ILE A 28 -4.148 -2.829 -5.512 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.244 -4.498 -5.871 1.00 0.00 C ATOM 437 CD1 ILE A 28 -3.807 -2.159 -6.844 1.00 0.00 C ATOM 0 H ILE A 28 -3.546 -2.619 -2.644 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.513 -4.913 -4.054 1.00 0.00 H new ATOM 0 HB ILE A 28 -2.247 -2.945 -4.457 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.991 -3.502 -5.670 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.480 -2.061 -4.814 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.847 -3.866 -6.665 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.423 -5.013 -5.372 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.926 -5.233 -6.299 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.682 -1.627 -7.218 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.989 -1.454 -6.698 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.507 -2.918 -7.567 1.00 0.00 H new ATOM 448 N ASN A 29 -1.658 -5.309 -2.443 1.00 0.00 N ATOM 449 CA ASN A 29 -0.767 -6.321 -1.892 1.00 0.00 C ATOM 450 C ASN A 29 -1.528 -7.257 -0.948 1.00 0.00 C ATOM 451 O ASN A 29 -1.417 -8.475 -1.084 1.00 0.00 O ATOM 452 CB ASN A 29 0.417 -5.650 -1.184 1.00 0.00 C ATOM 453 CG ASN A 29 1.503 -6.658 -0.832 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.871 -7.502 -1.635 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.054 -6.601 0.354 1.00 0.00 N ATOM 0 H ASN A 29 -1.418 -4.356 -2.169 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.374 -6.929 -2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.834 -4.874 -1.826 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.068 -5.158 -0.276 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.790 -7.261 0.607 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.748 -5.897 1.025 1.00 0.00 H new ATOM 462 N MET A 30 -2.340 -6.713 -0.032 1.00 0.00 N ATOM 463 CA MET A 30 -3.130 -7.519 0.901 1.00 0.00 C ATOM 464 C MET A 30 -4.166 -8.403 0.190 1.00 0.00 C ATOM 465 O MET A 30 -4.383 -9.537 0.605 1.00 0.00 O ATOM 466 CB MET A 30 -3.743 -6.610 1.985 1.00 0.00 C ATOM 467 CG MET A 30 -5.164 -6.103 1.731 1.00 0.00 C ATOM 468 SD MET A 30 -6.450 -7.263 2.264 1.00 0.00 S ATOM 469 CE MET A 30 -7.883 -6.161 2.275 1.00 0.00 C ATOM 0 H MET A 30 -2.466 -5.707 0.081 1.00 0.00 H new ATOM 0 HA MET A 30 -2.464 -8.225 1.397 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.740 -7.155 2.929 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.091 -5.746 2.114 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.302 -5.155 2.252 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.285 -5.902 0.666 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.768 -6.718 2.583 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.708 -5.343 2.974 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.039 -5.757 1.275 1.00 0.00 H new ATOM 478 N LEU A 31 -4.762 -7.927 -0.908 1.00 0.00 N ATOM 479 CA LEU A 31 -5.678 -8.704 -1.731 1.00 0.00 C ATOM 480 C LEU A 31 -4.978 -9.817 -2.524 1.00 0.00 C ATOM 481 O LEU A 31 -5.574 -10.854 -2.788 1.00 0.00 O ATOM 482 CB LEU A 31 -6.409 -7.742 -2.679 1.00 0.00 C ATOM 483 CG LEU A 31 -7.615 -7.016 -2.050 1.00 0.00 C ATOM 484 CD1 LEU A 31 -8.295 -6.173 -3.132 1.00 0.00 C ATOM 485 CD2 LEU A 31 -8.656 -7.980 -1.463 1.00 0.00 C ATOM 0 H LEU A 31 -4.616 -6.977 -1.250 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.384 -9.209 -1.072 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.699 -6.997 -3.038 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.752 -8.301 -3.550 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.235 -6.404 -1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.151 -5.652 -2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.586 -5.444 -3.524 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.633 -6.822 -3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.480 -7.409 -1.035 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.036 -8.630 -2.252 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.192 -8.586 -0.685 1.00 0.00 H new ATOM 497 N THR A 32 -3.696 -9.614 -2.852 1.00 0.00 N ATOM 498 CA THR A 32 -2.864 -10.574 -3.596 1.00 0.00 C ATOM 499 C THR A 32 -1.861 -11.284 -2.671 1.00 0.00 C ATOM 500 O THR A 32 -0.868 -11.842 -3.129 1.00 0.00 O ATOM 501 CB THR A 32 -2.229 -9.905 -4.835 1.00 0.00 C ATOM 502 OG1 THR A 32 -3.188 -9.095 -5.482 1.00 0.00 O ATOM 503 CG2 THR A 32 -1.748 -10.904 -5.895 1.00 0.00 C ATOM 0 H THR A 32 -3.196 -8.761 -2.603 1.00 0.00 H new ATOM 0 HA THR A 32 -3.500 -11.370 -3.985 1.00 0.00 H new ATOM 0 HB THR A 32 -1.376 -9.344 -4.454 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.263 -8.238 -5.013 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.314 -10.362 -6.735 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.996 -11.562 -5.460 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.592 -11.499 -6.244 1.00 0.00 H new ATOM 511 N ARG A 33 -2.127 -11.303 -1.354 1.00 0.00 N ATOM 512 CA ARG A 33 -1.362 -12.076 -0.366 1.00 0.00 C ATOM 513 C ARG A 33 -1.360 -13.582 -0.662 1.00 0.00 C ATOM 514 O ARG A 33 -0.275 -14.163 -0.722 1.00 0.00 O ATOM 515 CB ARG A 33 -1.874 -11.821 1.068 1.00 0.00 C ATOM 516 CG ARG A 33 -0.838 -11.153 1.964 1.00 0.00 C ATOM 517 CD ARG A 33 -1.336 -11.176 3.416 1.00 0.00 C ATOM 518 NE ARG A 33 -0.275 -10.788 4.351 1.00 0.00 N ATOM 519 CZ ARG A 33 -0.416 -10.516 5.643 1.00 0.00 C ATOM 520 NH1 ARG A 33 -1.583 -10.562 6.248 1.00 0.00 N ATOM 521 NH2 ARG A 33 0.636 -10.193 6.353 1.00 0.00 N ATOM 0 H ARG A 33 -2.893 -10.772 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.333 -11.725 -0.443 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.765 -11.194 1.023 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.174 -12.769 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.117 -11.673 1.886 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.669 -10.126 1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.183 -10.498 3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.694 -12.175 3.664 1.00 0.00 H new ATOM 0 HE ARG A 33 0.669 -10.720 3.970 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.420 -10.814 5.723 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.651 -10.346 7.243 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.555 -10.152 5.913 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.536 -9.983 7.346 1.00 0.00 H new ATOM 535 N PRO A 34 -2.530 -14.246 -0.796 1.00 0.00 N ATOM 536 CA PRO A 34 -2.593 -15.685 -1.013 1.00 0.00 C ATOM 537 C PRO A 34 -2.235 -16.035 -2.465 1.00 0.00 C ATOM 538 O PRO A 34 -3.121 -16.173 -3.316 1.00 0.00 O ATOM 539 CB PRO A 34 -4.015 -16.107 -0.613 1.00 0.00 C ATOM 540 CG PRO A 34 -4.865 -14.845 -0.777 1.00 0.00 C ATOM 541 CD PRO A 34 -3.880 -13.684 -0.721 1.00 0.00 C ATOM 0 HA PRO A 34 -1.865 -16.229 -0.412 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -4.380 -16.914 -1.248 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.044 -16.472 0.414 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -5.406 -14.856 -1.723 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -5.610 -14.767 0.015 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.054 -12.994 -1.547 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.008 -13.117 0.201 1.00 0.00 H new ATOM 549 N ARG A 35 -0.927 -16.153 -2.749 1.00 0.00 N ATOM 550 CA ARG A 35 -0.373 -16.475 -4.078 1.00 0.00 C ATOM 551 C ARG A 35 1.147 -16.688 -4.008 1.00 0.00 C ATOM 552 O ARG A 35 1.928 -15.777 -4.257 1.00 0.00 O ATOM 553 CB ARG A 35 -0.777 -15.374 -5.094 1.00 0.00 C ATOM 554 CG ARG A 35 -1.772 -15.904 -6.140 1.00 0.00 C ATOM 555 CD ARG A 35 -1.105 -16.085 -7.507 1.00 0.00 C ATOM 556 NE ARG A 35 -1.164 -14.837 -8.285 1.00 0.00 N ATOM 557 CZ ARG A 35 -0.694 -14.640 -9.510 1.00 0.00 C ATOM 558 NH1 ARG A 35 -0.025 -15.570 -10.147 1.00 0.00 N ATOM 559 NH2 ARG A 35 -0.897 -13.492 -10.112 1.00 0.00 N ATOM 0 H ARG A 35 -0.204 -16.024 -2.041 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.795 -17.418 -4.426 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.222 -14.533 -4.562 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.114 -14.998 -5.597 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.181 -16.857 -5.805 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.609 -15.212 -6.231 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.066 -16.387 -7.373 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.601 -16.885 -8.056 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.614 -14.040 -7.835 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.145 -16.472 -9.701 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.325 -15.392 -11.088 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.416 -12.752 -9.638 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.536 -13.339 -11.054 1.00 0.00 H new ATOM 573 N TYR A 36 1.558 -17.911 -3.658 1.00 0.00 N ATOM 574 CA TYR A 36 2.963 -18.293 -3.491 1.00 0.00 C ATOM 575 C TYR A 36 3.214 -19.707 -4.034 1.00 0.00 C ATOM 576 O TYR A 36 2.622 -20.671 -3.581 1.00 0.00 O ATOM 577 CB TYR A 36 3.354 -18.174 -2.001 1.00 0.00 C ATOM 578 CG TYR A 36 4.545 -17.279 -1.739 1.00 0.00 C ATOM 579 CD1 TYR A 36 4.479 -15.909 -2.065 1.00 0.00 C ATOM 580 CD2 TYR A 36 5.710 -17.793 -1.129 1.00 0.00 C ATOM 581 CE1 TYR A 36 5.561 -15.055 -1.795 1.00 0.00 C ATOM 582 CE2 TYR A 36 6.794 -16.939 -0.845 1.00 0.00 C ATOM 583 CZ TYR A 36 6.714 -15.572 -1.172 1.00 0.00 C ATOM 584 OH TYR A 36 7.744 -14.743 -0.849 1.00 0.00 O ATOM 0 H TYR A 36 0.910 -18.678 -3.479 1.00 0.00 H new ATOM 0 HA TYR A 36 3.593 -17.616 -4.068 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.499 -17.794 -1.442 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.570 -19.170 -1.614 1.00 0.00 H new ATOM 0 HD1 TYR A 36 3.587 -15.512 -2.527 1.00 0.00 H new ATOM 0 HD2 TYR A 36 5.770 -18.842 -0.880 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.509 -14.010 -2.063 1.00 0.00 H new ATOM 0 HE2 TYR A 36 7.685 -17.332 -0.377 1.00 0.00 H new ATOM 0 HH TYR A 36 8.460 -15.261 -0.425 1.00 0.00 H new HETATM 594 N NH2 A 37 4.087 -19.872 -5.013 1.00 0.00 N TER 597 NH2 A 37