USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 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+ -139:sc= -0.394 (180deg=-2.32!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0511 K(o=-0.051,f=-1.3!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.444 USER MOD Single : A 16 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.15) USER MOD Single : A 17 MET CE :methyl -164:sc=-0.000188 (180deg=-0.146) 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 94:sc= 0.502 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) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 47:sc= 0.399 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -14.336 33.692 15.304 1.00 0.00 N ATOM 2 CA ALA A 1 -15.331 34.462 14.536 1.00 0.00 C ATOM 3 C ALA A 1 -15.964 33.610 13.438 1.00 0.00 C ATOM 4 O ALA A 1 -17.171 33.408 13.518 1.00 0.00 O ATOM 5 CB ALA A 1 -14.773 35.795 13.992 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.427 33.918 16.315 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.498 32.675 15.161 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.380 33.939 14.979 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.121 34.738 15.235 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.552 36.316 13.436 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -14.443 36.418 14.824 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -13.929 35.594 13.332 1.00 0.00 H new ATOM 13 N PRO A 2 -15.202 33.086 12.454 1.00 0.00 N ATOM 14 CA PRO A 2 -15.769 32.191 11.457 1.00 0.00 C ATOM 15 C PRO A 2 -16.149 30.848 12.093 1.00 0.00 C ATOM 16 O PRO A 2 -15.614 30.463 13.144 1.00 0.00 O ATOM 17 CB PRO A 2 -14.696 32.037 10.374 1.00 0.00 C ATOM 18 CG PRO A 2 -13.374 32.411 11.045 1.00 0.00 C ATOM 19 CD PRO A 2 -13.753 33.161 12.321 1.00 0.00 C ATOM 0 HA PRO A 2 -16.690 32.586 11.027 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.667 31.016 9.994 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -14.901 32.688 9.524 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.786 31.522 11.274 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -12.766 33.035 10.390 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -13.264 32.716 13.188 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.425 34.199 12.268 1.00 0.00 H new ATOM 27 N LEU A 3 -17.052 30.123 11.427 1.00 0.00 N ATOM 28 CA LEU A 3 -17.496 28.790 11.806 1.00 0.00 C ATOM 29 C LEU A 3 -16.954 27.774 10.805 1.00 0.00 C ATOM 30 O LEU A 3 -16.935 28.057 9.612 1.00 0.00 O ATOM 31 CB LEU A 3 -19.041 28.727 11.851 1.00 0.00 C ATOM 32 CG LEU A 3 -19.650 28.922 13.250 1.00 0.00 C ATOM 33 CD1 LEU A 3 -19.305 27.764 14.200 1.00 0.00 C ATOM 34 CD2 LEU A 3 -19.257 30.269 13.857 1.00 0.00 C ATOM 0 H LEU A 3 -17.506 30.465 10.580 1.00 0.00 H new ATOM 0 HA LEU A 3 -17.117 28.555 12.801 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -19.442 29.491 11.185 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.364 27.762 11.460 1.00 0.00 H new ATOM 0 HG LEU A 3 -20.732 28.921 13.120 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.757 27.946 15.175 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.690 26.830 13.790 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.223 27.693 14.309 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.707 30.368 14.845 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.172 30.326 13.945 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.611 31.075 13.214 1.00 0.00 H new ATOM 46 N GLU A 4 -16.582 26.598 11.317 1.00 0.00 N ATOM 47 CA GLU A 4 -15.956 25.504 10.576 1.00 0.00 C ATOM 48 C GLU A 4 -14.602 25.888 9.916 1.00 0.00 C ATOM 49 O GLU A 4 -14.212 27.064 9.915 1.00 0.00 O ATOM 50 CB GLU A 4 -17.006 24.851 9.640 1.00 0.00 C ATOM 51 CG GLU A 4 -16.851 25.167 8.141 1.00 0.00 C ATOM 52 CD GLU A 4 -18.131 24.867 7.355 1.00 0.00 C ATOM 53 OE1 GLU A 4 -18.326 23.665 7.031 1.00 0.00 O ATOM 54 OE2 GLU A 4 -18.907 25.816 7.105 1.00 0.00 O ATOM 0 H GLU A 4 -16.716 26.374 12.303 1.00 0.00 H new ATOM 0 HA GLU A 4 -15.641 24.731 11.277 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -16.961 23.770 9.771 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -17.998 25.169 9.959 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -16.588 26.217 8.017 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -16.028 24.582 7.730 1.00 0.00 H new ATOM 61 N PRO A 5 -13.822 24.925 9.395 1.00 0.00 N ATOM 62 CA PRO A 5 -12.643 25.239 8.597 1.00 0.00 C ATOM 63 C PRO A 5 -13.026 25.713 7.180 1.00 0.00 C ATOM 64 O PRO A 5 -13.983 25.234 6.582 1.00 0.00 O ATOM 65 CB PRO A 5 -11.812 23.960 8.570 1.00 0.00 C ATOM 66 CG PRO A 5 -12.787 22.827 8.900 1.00 0.00 C ATOM 67 CD PRO A 5 -14.007 23.494 9.535 1.00 0.00 C ATOM 0 HA PRO A 5 -12.076 26.065 9.027 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.354 23.811 7.592 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.002 24.004 9.298 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.066 22.278 8.001 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.334 22.109 9.584 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.924 23.173 9.041 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.096 23.217 10.585 1.00 0.00 H new ATOM 75 N VAL A 6 -12.189 26.563 6.587 1.00 0.00 N ATOM 76 CA VAL A 6 -12.354 27.071 5.202 1.00 0.00 C ATOM 77 C VAL A 6 -11.733 26.093 4.178 1.00 0.00 C ATOM 78 O VAL A 6 -11.436 26.440 3.038 1.00 0.00 O ATOM 79 CB VAL A 6 -11.803 28.507 5.092 1.00 0.00 C ATOM 80 CG1 VAL A 6 -12.070 29.155 3.715 1.00 0.00 C ATOM 81 CG2 VAL A 6 -12.440 29.423 6.157 1.00 0.00 C ATOM 0 H VAL A 6 -11.360 26.931 7.053 1.00 0.00 H new ATOM 0 HA VAL A 6 -13.415 27.124 4.959 1.00 0.00 H new ATOM 0 HB VAL A 6 -10.727 28.413 5.240 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -11.658 30.164 3.702 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.596 28.559 2.935 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -13.144 29.199 3.536 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -12.036 30.430 6.059 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -13.520 29.450 6.014 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -12.215 29.036 7.151 1.00 0.00 H new ATOM 91 N TYR A 7 -11.523 24.842 4.593 1.00 0.00 N ATOM 92 CA TYR A 7 -10.909 23.775 3.807 1.00 0.00 C ATOM 93 C TYR A 7 -11.883 22.611 3.616 1.00 0.00 C ATOM 94 O TYR A 7 -12.727 22.367 4.478 1.00 0.00 O ATOM 95 CB TYR A 7 -9.618 23.322 4.505 1.00 0.00 C ATOM 96 CG TYR A 7 -8.497 24.338 4.405 1.00 0.00 C ATOM 97 CD1 TYR A 7 -7.837 24.530 3.174 1.00 0.00 C ATOM 98 CD2 TYR A 7 -8.129 25.108 5.527 1.00 0.00 C ATOM 99 CE1 TYR A 7 -6.812 25.489 3.059 1.00 0.00 C ATOM 100 CE2 TYR A 7 -7.100 26.061 5.422 1.00 0.00 C ATOM 101 CZ TYR A 7 -6.440 26.252 4.189 1.00 0.00 C ATOM 102 OH TYR A 7 -5.462 27.194 4.084 1.00 0.00 O ATOM 0 H TYR A 7 -11.789 24.534 5.528 1.00 0.00 H new ATOM 0 HA TYR A 7 -10.661 24.148 2.813 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.830 23.127 5.556 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.287 22.381 4.067 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.119 23.939 2.315 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.638 24.966 6.469 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -6.313 25.640 2.113 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.815 26.646 6.284 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.331 27.628 4.953 1.00 0.00 H new ATOM 112 N PRO A 8 -11.722 21.817 2.537 1.00 0.00 N ATOM 113 CA PRO A 8 -12.498 20.596 2.327 1.00 0.00 C ATOM 114 C PRO A 8 -12.100 19.450 3.282 1.00 0.00 C ATOM 115 O PRO A 8 -12.714 18.393 3.242 1.00 0.00 O ATOM 116 CB PRO A 8 -12.278 20.227 0.855 1.00 0.00 C ATOM 117 CG PRO A 8 -10.958 20.889 0.457 1.00 0.00 C ATOM 118 CD PRO A 8 -10.718 21.985 1.494 1.00 0.00 C ATOM 0 HA PRO A 8 -13.552 20.763 2.551 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.229 19.146 0.725 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.099 20.586 0.234 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.142 20.166 0.455 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.016 21.307 -0.548 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.714 21.908 1.910 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.799 22.971 1.037 1.00 0.00 H new ATOM 126 N GLY A 9 -11.076 19.657 4.117 1.00 0.00 N ATOM 127 CA GLY A 9 -10.547 18.677 5.061 1.00 0.00 C ATOM 128 C GLY A 9 -9.558 17.740 4.374 1.00 0.00 C ATOM 129 O GLY A 9 -8.378 17.731 4.717 1.00 0.00 O ATOM 0 H GLY A 9 -10.577 20.546 4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.055 19.190 5.887 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.366 18.098 5.488 1.00 0.00 H new ATOM 133 N ASP A 10 -10.046 17.011 3.371 1.00 0.00 N ATOM 134 CA ASP A 10 -9.300 16.050 2.569 1.00 0.00 C ATOM 135 C ASP A 10 -9.958 15.892 1.192 1.00 0.00 C ATOM 136 O ASP A 10 -11.148 15.591 1.105 1.00 0.00 O ATOM 137 CB ASP A 10 -9.207 14.703 3.314 1.00 0.00 C ATOM 138 CG ASP A 10 -10.560 14.048 3.629 1.00 0.00 C ATOM 139 OD1 ASP A 10 -11.216 14.510 4.594 1.00 0.00 O ATOM 140 OD2 ASP A 10 -10.888 13.061 2.934 1.00 0.00 O ATOM 0 H ASP A 10 -11.022 17.080 3.084 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.285 16.415 2.412 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.615 14.012 2.714 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.667 14.857 4.248 1.00 0.00 H new ATOM 145 N ASN A 11 -9.202 16.158 0.113 1.00 0.00 N ATOM 146 CA ASN A 11 -9.637 15.945 -1.272 1.00 0.00 C ATOM 147 C ASN A 11 -8.476 16.160 -2.265 1.00 0.00 C ATOM 148 O ASN A 11 -8.449 17.178 -2.962 1.00 0.00 O ATOM 149 CB ASN A 11 -10.838 16.868 -1.614 1.00 0.00 C ATOM 150 CG ASN A 11 -11.703 16.325 -2.744 1.00 0.00 C ATOM 151 OD1 ASN A 11 -11.690 15.148 -3.089 1.00 0.00 O ATOM 152 ND2 ASN A 11 -12.525 17.170 -3.317 1.00 0.00 N ATOM 0 H ASN A 11 -8.256 16.533 0.183 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.962 14.909 -1.366 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.453 16.999 -0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.464 17.854 -1.891 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.156 16.849 -4.052 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.534 18.148 -3.028 1.00 0.00 H new ATOM 159 N ALA A 12 -7.522 15.227 -2.324 1.00 0.00 N ATOM 160 CA ALA A 12 -6.316 15.291 -3.169 1.00 0.00 C ATOM 161 C ALA A 12 -5.327 16.369 -2.684 1.00 0.00 C ATOM 162 O ALA A 12 -5.579 17.568 -2.799 1.00 0.00 O ATOM 163 CB ALA A 12 -6.691 15.457 -4.651 1.00 0.00 C ATOM 0 H ALA A 12 -7.565 14.374 -1.767 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.792 14.340 -3.075 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.784 15.502 -5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.297 14.609 -4.970 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.259 16.378 -4.782 1.00 0.00 H new ATOM 169 N THR A 13 -4.200 15.962 -2.091 1.00 0.00 N ATOM 170 CA THR A 13 -3.245 16.896 -1.475 1.00 0.00 C ATOM 171 C THR A 13 -1.810 16.410 -1.694 1.00 0.00 C ATOM 172 O THR A 13 -1.614 15.202 -1.910 1.00 0.00 O ATOM 173 CB THR A 13 -3.547 17.128 0.030 1.00 0.00 C ATOM 174 OG1 THR A 13 -2.743 16.311 0.837 1.00 0.00 O ATOM 175 CG2 THR A 13 -5.002 16.917 0.472 1.00 0.00 C ATOM 0 H THR A 13 -3.923 14.983 -2.023 1.00 0.00 H new ATOM 0 HA THR A 13 -3.358 17.863 -1.966 1.00 0.00 H new ATOM 0 HB THR A 13 -3.328 18.188 0.159 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.951 16.477 1.780 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.089 17.108 1.542 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.651 17.603 -0.073 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.301 15.890 0.261 1.00 0.00 H new ATOM 183 N PRO A 14 -0.787 17.281 -1.574 1.00 0.00 N ATOM 184 CA PRO A 14 0.612 16.887 -1.737 1.00 0.00 C ATOM 185 C PRO A 14 1.115 15.972 -0.611 1.00 0.00 C ATOM 186 O PRO A 14 2.171 15.349 -0.755 1.00 0.00 O ATOM 187 CB PRO A 14 1.404 18.196 -1.822 1.00 0.00 C ATOM 188 CG PRO A 14 0.518 19.256 -1.167 1.00 0.00 C ATOM 189 CD PRO A 14 -0.889 18.662 -1.139 1.00 0.00 C ATOM 0 HA PRO A 14 0.740 16.285 -2.637 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.360 18.110 -1.305 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.624 18.455 -2.858 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.865 19.488 -0.160 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.538 20.187 -1.733 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.309 18.718 -0.135 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.555 19.223 -1.795 1.00 0.00 H new ATOM 197 N GLU A 15 0.348 15.816 0.479 1.00 0.00 N ATOM 198 CA GLU A 15 0.662 14.921 1.599 1.00 0.00 C ATOM 199 C GLU A 15 -0.312 13.734 1.707 1.00 0.00 C ATOM 200 O GLU A 15 -0.004 12.740 2.355 1.00 0.00 O ATOM 201 CB GLU A 15 0.722 15.741 2.908 1.00 0.00 C ATOM 202 CG GLU A 15 1.995 15.439 3.721 1.00 0.00 C ATOM 203 CD GLU A 15 1.775 15.574 5.238 1.00 0.00 C ATOM 204 OE1 GLU A 15 1.264 16.634 5.668 1.00 0.00 O ATOM 205 OE2 GLU A 15 2.104 14.610 5.958 1.00 0.00 O ATOM 0 H GLU A 15 -0.528 16.322 0.607 1.00 0.00 H new ATOM 0 HA GLU A 15 1.639 14.475 1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.687 16.804 2.671 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.156 15.520 3.515 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.334 14.428 3.495 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.789 16.118 3.411 1.00 0.00 H new ATOM 212 N GLN A 16 -1.450 13.790 1.011 1.00 0.00 N ATOM 213 CA GLN A 16 -2.474 12.751 0.968 1.00 0.00 C ATOM 214 C GLN A 16 -2.329 11.857 -0.273 1.00 0.00 C ATOM 215 O GLN A 16 -2.732 10.695 -0.245 1.00 0.00 O ATOM 216 CB GLN A 16 -3.855 13.416 1.034 1.00 0.00 C ATOM 217 CG GLN A 16 -5.036 12.453 1.170 1.00 0.00 C ATOM 218 CD GLN A 16 -4.868 11.504 2.352 1.00 0.00 C ATOM 219 OE1 GLN A 16 -4.742 11.909 3.495 1.00 0.00 O ATOM 220 NE2 GLN A 16 -4.825 10.211 2.106 1.00 0.00 N ATOM 0 H GLN A 16 -1.691 14.598 0.437 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.352 12.092 1.828 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.869 14.104 1.879 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.996 14.014 0.134 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.957 13.024 1.292 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.139 11.874 0.252 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.930 9.870 1.151 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.687 9.551 2.871 1.00 0.00 H new ATOM 229 N MET A 17 -1.703 12.351 -1.347 1.00 0.00 N ATOM 230 CA MET A 17 -1.415 11.602 -2.567 1.00 0.00 C ATOM 231 C MET A 17 -0.341 10.557 -2.344 1.00 0.00 C ATOM 232 O MET A 17 -0.493 9.415 -2.791 1.00 0.00 O ATOM 233 CB MET A 17 -0.961 12.582 -3.659 1.00 0.00 C ATOM 234 CG MET A 17 -2.120 13.005 -4.567 1.00 0.00 C ATOM 235 SD MET A 17 -2.029 12.349 -6.255 1.00 0.00 S ATOM 236 CE MET A 17 -0.574 13.256 -6.849 1.00 0.00 C ATOM 0 H MET A 17 -1.374 13.315 -1.388 1.00 0.00 H new ATOM 0 HA MET A 17 -2.323 11.083 -2.873 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.523 13.465 -3.194 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.180 12.118 -4.261 1.00 0.00 H new ATOM 0 HG2 MET A 17 -3.057 12.680 -4.114 1.00 0.00 H new ATOM 0 HG3 MET A 17 -2.149 14.094 -4.615 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.531 13.203 -7.937 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.644 14.299 -6.539 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.328 12.812 -6.429 1.00 0.00 H new ATOM 245 N ALA A 18 0.723 10.908 -1.607 1.00 0.00 N ATOM 246 CA ALA A 18 1.748 9.939 -1.248 1.00 0.00 C ATOM 247 C ALA A 18 1.150 8.831 -0.387 1.00 0.00 C ATOM 248 O ALA A 18 1.511 7.667 -0.537 1.00 0.00 O ATOM 249 CB ALA A 18 2.916 10.657 -0.563 1.00 0.00 C ATOM 0 H ALA A 18 0.888 11.851 -1.254 1.00 0.00 H new ATOM 0 HA ALA A 18 2.140 9.460 -2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.683 9.930 -0.295 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.339 11.396 -1.244 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.558 11.156 0.338 1.00 0.00 H new ATOM 255 N ARG A 19 0.156 9.156 0.445 1.00 0.00 N ATOM 256 CA ARG A 19 -0.574 8.176 1.244 1.00 0.00 C ATOM 257 C ARG A 19 -1.534 7.339 0.396 1.00 0.00 C ATOM 258 O ARG A 19 -1.640 6.139 0.633 1.00 0.00 O ATOM 259 CB ARG A 19 -1.275 8.874 2.426 1.00 0.00 C ATOM 260 CG ARG A 19 -0.759 8.320 3.764 1.00 0.00 C ATOM 261 CD ARG A 19 -1.246 6.893 4.042 1.00 0.00 C ATOM 262 NE ARG A 19 -2.383 6.864 4.982 1.00 0.00 N ATOM 263 CZ ARG A 19 -2.316 6.916 6.309 1.00 0.00 C ATOM 264 NH1 ARG A 19 -1.159 6.947 6.931 1.00 0.00 N ATOM 265 NH2 ARG A 19 -3.409 6.943 7.036 1.00 0.00 N ATOM 0 H ARG A 19 -0.165 10.115 0.582 1.00 0.00 H new ATOM 0 HA ARG A 19 0.143 7.466 1.656 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.097 9.948 2.378 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.353 8.726 2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.331 8.333 3.762 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.084 8.974 4.573 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.541 6.422 3.104 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.425 6.304 4.450 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.315 6.797 4.572 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.291 6.931 6.395 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.129 6.987 7.950 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.323 6.924 6.584 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.344 6.983 8.053 1.00 0.00 H new ATOM 279 N TYR A 20 -2.182 7.928 -0.601 1.00 0.00 N ATOM 280 CA TYR A 20 -3.103 7.275 -1.532 1.00 0.00 C ATOM 281 C TYR A 20 -2.405 6.198 -2.355 1.00 0.00 C ATOM 282 O TYR A 20 -2.793 5.033 -2.318 1.00 0.00 O ATOM 283 CB TYR A 20 -3.711 8.343 -2.449 1.00 0.00 C ATOM 284 CG TYR A 20 -4.596 7.791 -3.546 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.955 7.521 -3.289 1.00 0.00 C ATOM 286 CD2 TYR A 20 -4.051 7.528 -4.819 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.766 6.969 -4.300 1.00 0.00 C ATOM 288 CE2 TYR A 20 -4.857 6.978 -5.830 1.00 0.00 C ATOM 289 CZ TYR A 20 -6.213 6.687 -5.571 1.00 0.00 C ATOM 290 OH TYR A 20 -6.979 6.140 -6.552 1.00 0.00 O ATOM 0 H TYR A 20 -2.076 8.924 -0.795 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.888 6.779 -0.962 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.293 9.037 -1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.904 8.917 -2.904 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.375 7.737 -2.318 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.013 7.749 -5.018 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.808 6.762 -4.105 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.439 6.778 -6.805 1.00 0.00 H new ATOM 0 HH TYR A 20 -6.437 6.015 -7.359 1.00 0.00 H new ATOM 300 N TYR A 21 -1.357 6.577 -3.090 1.00 0.00 N ATOM 301 CA TYR A 21 -0.603 5.659 -3.951 1.00 0.00 C ATOM 302 C TYR A 21 0.015 4.490 -3.159 1.00 0.00 C ATOM 303 O TYR A 21 -0.098 3.325 -3.548 1.00 0.00 O ATOM 304 CB TYR A 21 0.478 6.459 -4.678 1.00 0.00 C ATOM 305 CG TYR A 21 1.397 5.612 -5.532 1.00 0.00 C ATOM 306 CD1 TYR A 21 0.900 4.970 -6.684 1.00 0.00 C ATOM 307 CD2 TYR A 21 2.740 5.436 -5.150 1.00 0.00 C ATOM 308 CE1 TYR A 21 1.743 4.140 -7.451 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.589 4.609 -5.914 1.00 0.00 C ATOM 310 CZ TYR A 21 3.087 3.955 -7.060 1.00 0.00 C ATOM 311 OH TYR A 21 3.900 3.120 -7.762 1.00 0.00 O ATOM 0 H TYR A 21 -1.005 7.534 -3.106 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.287 5.209 -4.671 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.000 7.208 -5.309 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.075 6.997 -3.942 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.129 5.114 -6.980 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.121 5.935 -4.271 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.362 3.648 -8.334 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.621 4.476 -5.623 1.00 0.00 H new ATOM 0 HH TYR A 21 4.791 3.113 -7.355 1.00 0.00 H new ATOM 321 N SER A 22 0.629 4.787 -2.007 1.00 0.00 N ATOM 322 CA SER A 22 1.187 3.769 -1.116 1.00 0.00 C ATOM 323 C SER A 22 0.097 2.866 -0.532 1.00 0.00 C ATOM 324 O SER A 22 0.304 1.659 -0.419 1.00 0.00 O ATOM 325 CB SER A 22 1.968 4.425 0.023 1.00 0.00 C ATOM 326 OG SER A 22 3.059 5.177 -0.468 1.00 0.00 O ATOM 0 H SER A 22 0.752 5.741 -1.669 1.00 0.00 H new ATOM 0 HA SER A 22 1.859 3.152 -1.713 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.305 5.074 0.595 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.331 3.658 0.707 1.00 0.00 H new ATOM 0 HG SER A 22 2.785 6.110 -0.588 1.00 0.00 H new ATOM 332 N ALA A 23 -1.074 3.440 -0.200 1.00 0.00 N ATOM 333 CA ALA A 23 -2.242 2.677 0.209 1.00 0.00 C ATOM 334 C ALA A 23 -2.722 1.759 -0.912 1.00 0.00 C ATOM 335 O ALA A 23 -2.984 0.609 -0.626 1.00 0.00 O ATOM 336 CB ALA A 23 -3.371 3.586 0.699 1.00 0.00 C ATOM 0 H ALA A 23 -1.225 4.449 -0.212 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.941 2.052 1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.225 2.977 0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.025 4.167 1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.668 4.262 -0.103 1.00 0.00 H new ATOM 342 N LEU A 24 -2.771 2.216 -2.176 1.00 0.00 N ATOM 343 CA LEU A 24 -3.111 1.372 -3.323 1.00 0.00 C ATOM 344 C LEU A 24 -2.192 0.152 -3.388 1.00 0.00 C ATOM 345 O LEU A 24 -2.676 -0.968 -3.559 1.00 0.00 O ATOM 346 CB LEU A 24 -3.094 2.259 -4.596 1.00 0.00 C ATOM 347 CG LEU A 24 -2.818 1.531 -5.921 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.050 0.751 -6.382 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.377 2.504 -7.015 1.00 0.00 C ATOM 0 H LEU A 24 -2.574 3.185 -2.426 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.114 0.956 -3.229 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.057 2.764 -4.676 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.338 3.033 -4.465 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.003 0.830 -5.740 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.829 0.245 -7.322 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.317 0.013 -5.626 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.883 1.439 -6.527 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.191 1.954 -7.937 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.162 3.241 -7.184 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.464 3.011 -6.704 1.00 0.00 H new ATOM 361 N ARG A 25 -0.877 0.334 -3.199 1.00 0.00 N ATOM 362 CA ARG A 25 0.081 -0.779 -3.190 1.00 0.00 C ATOM 363 C ARG A 25 -0.205 -1.769 -2.067 1.00 0.00 C ATOM 364 O ARG A 25 -0.298 -2.973 -2.317 1.00 0.00 O ATOM 365 CB ARG A 25 1.510 -0.236 -3.083 1.00 0.00 C ATOM 366 CG ARG A 25 2.523 -1.287 -3.545 1.00 0.00 C ATOM 367 CD ARG A 25 2.554 -1.393 -5.079 1.00 0.00 C ATOM 368 NE ARG A 25 3.931 -1.270 -5.586 1.00 0.00 N ATOM 369 CZ ARG A 25 4.847 -2.230 -5.648 1.00 0.00 C ATOM 370 NH1 ARG A 25 4.574 -3.468 -5.302 1.00 0.00 N ATOM 371 NH2 ARG A 25 6.063 -1.954 -6.057 1.00 0.00 N ATOM 0 H ARG A 25 -0.451 1.249 -3.049 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.028 -1.322 -4.129 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.609 0.664 -3.690 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.720 0.050 -2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.515 -1.027 -3.176 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.267 -2.256 -3.116 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.132 -2.348 -5.390 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.931 -0.612 -5.514 1.00 0.00 H new ATOM 0 HE ARG A 25 4.211 -0.350 -5.926 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.639 -3.712 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.297 -4.185 -5.360 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.306 -1.001 -6.328 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.765 -2.692 -6.104 1.00 0.00 H new ATOM 385 N ARG A 26 -0.308 -1.274 -0.827 1.00 0.00 N ATOM 386 CA ARG A 26 -0.591 -2.085 0.359 1.00 0.00 C ATOM 387 C ARG A 26 -1.943 -2.789 0.245 1.00 0.00 C ATOM 388 O ARG A 26 -2.060 -3.955 0.614 1.00 0.00 O ATOM 389 CB ARG A 26 -0.563 -1.205 1.613 1.00 0.00 C ATOM 390 CG ARG A 26 -0.306 -2.007 2.899 1.00 0.00 C ATOM 391 CD ARG A 26 1.094 -1.722 3.466 1.00 0.00 C ATOM 392 NE ARG A 26 1.133 -1.877 4.929 1.00 0.00 N ATOM 393 CZ ARG A 26 1.962 -1.258 5.762 1.00 0.00 C ATOM 394 NH1 ARG A 26 2.936 -0.496 5.320 1.00 0.00 N ATOM 395 NH2 ARG A 26 1.824 -1.390 7.061 1.00 0.00 N ATOM 0 H ARG A 26 -0.195 -0.282 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 26 0.181 -2.851 0.435 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.213 -0.447 1.502 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.513 -0.678 1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.060 -1.755 3.644 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.407 -3.072 2.692 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.816 -2.399 3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.395 -0.709 3.200 1.00 0.00 H new ATOM 0 HE ARG A 26 0.459 -2.521 5.343 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.069 -0.369 4.317 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.560 -0.031 5.980 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.076 -1.972 7.438 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.465 -0.911 7.693 1.00 0.00 H new ATOM 409 N TYR A 27 -2.936 -2.074 -0.296 1.00 0.00 N ATOM 410 CA TYR A 27 -4.278 -2.549 -0.563 1.00 0.00 C ATOM 411 C TYR A 27 -4.220 -3.699 -1.560 1.00 0.00 C ATOM 412 O TYR A 27 -4.640 -4.781 -1.200 1.00 0.00 O ATOM 413 CB TYR A 27 -5.173 -1.407 -1.055 1.00 0.00 C ATOM 414 CG TYR A 27 -6.640 -1.735 -1.256 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.308 -2.607 -0.373 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.353 -1.122 -2.308 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.674 -2.885 -0.548 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.725 -1.391 -2.482 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.388 -2.275 -1.606 1.00 0.00 C ATOM 420 OH TYR A 27 -10.699 -2.581 -1.803 1.00 0.00 O ATOM 0 H TYR A 27 -2.808 -1.100 -0.570 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.722 -2.920 0.361 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.102 -0.586 -0.341 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.772 -1.043 -2.001 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.767 -3.064 0.442 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.846 -0.446 -2.981 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.178 -3.563 0.124 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.269 -0.920 -3.287 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.041 -2.075 -2.569 1.00 0.00 H new ATOM 430 N ILE A 28 -3.664 -3.499 -2.768 1.00 0.00 N ATOM 431 CA ILE A 28 -3.518 -4.569 -3.770 1.00 0.00 C ATOM 432 C ILE A 28 -2.813 -5.796 -3.180 1.00 0.00 C ATOM 433 O ILE A 28 -3.231 -6.926 -3.439 1.00 0.00 O ATOM 434 CB ILE A 28 -2.803 -4.074 -5.041 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.699 -3.098 -5.828 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.429 -5.267 -5.951 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.883 -2.296 -6.852 1.00 0.00 C ATOM 0 H ILE A 28 -3.305 -2.595 -3.076 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.524 -4.871 -4.062 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.896 -3.555 -4.732 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.484 -3.654 -6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.192 -2.415 -5.136 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.925 -4.899 -6.844 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.765 -5.942 -5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.334 -5.802 -6.240 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.543 -1.616 -7.391 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.114 -1.721 -6.335 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.412 -2.980 -7.558 1.00 0.00 H new ATOM 448 N ASN A 29 -1.789 -5.598 -2.340 1.00 0.00 N ATOM 449 CA ASN A 29 -1.202 -6.684 -1.566 1.00 0.00 C ATOM 450 C ASN A 29 -2.267 -7.396 -0.714 1.00 0.00 C ATOM 451 O ASN A 29 -2.581 -8.554 -0.949 1.00 0.00 O ATOM 452 CB ASN A 29 -0.035 -6.153 -0.713 1.00 0.00 C ATOM 453 CG ASN A 29 1.275 -6.820 -1.098 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.550 -7.950 -0.750 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.111 -6.113 -1.831 1.00 0.00 N ATOM 0 H ASN A 29 -1.353 -4.689 -2.183 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.801 -7.430 -2.252 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.052 -5.074 -0.842 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.241 -6.333 0.342 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.005 -6.514 -2.115 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.864 -5.165 -2.115 1.00 0.00 H new ATOM 462 N MET A 30 -2.872 -6.680 0.240 1.00 0.00 N ATOM 463 CA MET A 30 -3.905 -7.210 1.126 1.00 0.00 C ATOM 464 C MET A 30 -5.198 -7.668 0.432 1.00 0.00 C ATOM 465 O MET A 30 -6.014 -8.360 1.034 1.00 0.00 O ATOM 466 CB MET A 30 -4.203 -6.222 2.255 1.00 0.00 C ATOM 467 CG MET A 30 -3.123 -6.265 3.345 1.00 0.00 C ATOM 468 SD MET A 30 -3.761 -6.377 5.040 1.00 0.00 S ATOM 469 CE MET A 30 -4.361 -4.690 5.278 1.00 0.00 C ATOM 0 H MET A 30 -2.651 -5.700 0.418 1.00 0.00 H new ATOM 0 HA MET A 30 -3.482 -8.126 1.538 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.270 -5.213 1.848 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.173 -6.453 2.694 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.472 -7.119 3.159 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.506 -5.370 3.262 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.786 -4.593 6.277 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.533 -3.990 5.166 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.127 -4.468 4.535 1.00 0.00 H new ATOM 478 N LEU A 31 -5.395 -7.320 -0.841 1.00 0.00 N ATOM 479 CA LEU A 31 -6.478 -7.799 -1.675 1.00 0.00 C ATOM 480 C LEU A 31 -6.230 -9.234 -2.158 1.00 0.00 C ATOM 481 O LEU A 31 -7.195 -9.959 -2.398 1.00 0.00 O ATOM 482 CB LEU A 31 -6.631 -6.817 -2.844 1.00 0.00 C ATOM 483 CG LEU A 31 -7.441 -5.563 -2.477 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.201 -4.440 -3.500 1.00 0.00 C ATOM 485 CD2 LEU A 31 -8.935 -5.889 -2.443 1.00 0.00 C ATOM 0 H LEU A 31 -4.777 -6.672 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.404 -7.840 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.642 -6.515 -3.189 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.117 -7.326 -3.676 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.113 -5.230 -1.492 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.784 -3.562 -3.220 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.142 -4.182 -3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.507 -4.778 -4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.497 -4.992 -2.182 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.252 -6.244 -3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.122 -6.664 -1.699 1.00 0.00 H new ATOM 497 N THR A 32 -4.963 -9.657 -2.271 1.00 0.00 N ATOM 498 CA THR A 32 -4.574 -10.965 -2.828 1.00 0.00 C ATOM 499 C THR A 32 -3.326 -11.526 -2.131 1.00 0.00 C ATOM 500 O THR A 32 -2.246 -11.585 -2.722 1.00 0.00 O ATOM 501 CB THR A 32 -4.393 -10.896 -4.362 1.00 0.00 C ATOM 502 OG1 THR A 32 -3.354 -10.017 -4.727 1.00 0.00 O ATOM 503 CG2 THR A 32 -5.658 -10.445 -5.102 1.00 0.00 C ATOM 0 H THR A 32 -4.166 -9.093 -1.974 1.00 0.00 H new ATOM 0 HA THR A 32 -5.390 -11.660 -2.631 1.00 0.00 H new ATOM 0 HB THR A 32 -4.153 -11.918 -4.655 1.00 0.00 H new ATOM 0 HG1 THR A 32 -2.566 -10.194 -4.172 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.462 -10.418 -6.174 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.468 -11.146 -4.898 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.944 -9.450 -4.760 1.00 0.00 H new ATOM 511 N ARG A 33 -3.492 -11.926 -0.860 1.00 0.00 N ATOM 512 CA ARG A 33 -2.463 -12.511 0.028 1.00 0.00 C ATOM 513 C ARG A 33 -3.039 -12.943 1.392 1.00 0.00 C ATOM 514 O ARG A 33 -2.931 -14.125 1.727 1.00 0.00 O ATOM 515 CB ARG A 33 -1.301 -11.510 0.235 1.00 0.00 C ATOM 516 CG ARG A 33 0.048 -11.938 -0.346 1.00 0.00 C ATOM 517 CD ARG A 33 1.013 -12.346 0.772 1.00 0.00 C ATOM 518 NE ARG A 33 2.367 -12.589 0.238 1.00 0.00 N ATOM 519 CZ ARG A 33 2.779 -13.634 -0.451 1.00 0.00 C ATOM 520 NH1 ARG A 33 1.984 -14.661 -0.665 1.00 0.00 N ATOM 521 NH2 ARG A 33 4.000 -13.659 -0.938 1.00 0.00 N ATOM 0 H ARG A 33 -4.396 -11.847 -0.395 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.088 -13.408 -0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.583 -10.556 -0.211 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.178 -11.338 1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.094 -12.772 -1.033 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.477 -11.119 -0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.052 -11.562 1.528 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.645 -13.246 1.264 1.00 0.00 H new ATOM 0 HE ARG A 33 3.063 -11.866 0.423 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.033 -14.656 -0.295 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.319 -15.462 -1.200 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.627 -12.870 -0.782 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.320 -14.467 -1.471 1.00 0.00 H new ATOM 535 N PRO A 34 -3.619 -12.034 2.203 1.00 0.00 N ATOM 536 CA PRO A 34 -4.175 -12.351 3.507 1.00 0.00 C ATOM 537 C PRO A 34 -5.514 -13.059 3.324 1.00 0.00 C ATOM 538 O PRO A 34 -6.441 -12.479 2.763 1.00 0.00 O ATOM 539 CB PRO A 34 -4.346 -11.030 4.254 1.00 0.00 C ATOM 540 CG PRO A 34 -4.481 -9.998 3.152 1.00 0.00 C ATOM 541 CD PRO A 34 -3.896 -10.634 1.891 1.00 0.00 C ATOM 0 HA PRO A 34 -3.524 -13.016 4.074 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.227 -11.046 4.896 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.489 -10.820 4.894 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -5.526 -9.726 3.001 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.947 -9.083 3.409 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.597 -10.556 1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.984 -10.119 1.588 1.00 0.00 H new ATOM 549 N ARG A 35 -5.572 -14.312 3.806 1.00 0.00 N ATOM 550 CA ARG A 35 -6.698 -15.267 3.777 1.00 0.00 C ATOM 551 C ARG A 35 -6.272 -16.691 4.098 1.00 0.00 C ATOM 552 O ARG A 35 -7.055 -17.398 4.717 1.00 0.00 O ATOM 553 CB ARG A 35 -7.446 -15.242 2.424 1.00 0.00 C ATOM 554 CG ARG A 35 -8.717 -14.378 2.512 1.00 0.00 C ATOM 555 CD ARG A 35 -9.108 -13.815 1.140 1.00 0.00 C ATOM 556 NE ARG A 35 -9.624 -12.436 1.246 1.00 0.00 N ATOM 557 CZ ARG A 35 -10.199 -11.729 0.278 1.00 0.00 C ATOM 558 NH1 ARG A 35 -10.424 -12.244 -0.907 1.00 0.00 N ATOM 559 NH2 ARG A 35 -10.571 -10.494 0.491 1.00 0.00 N ATOM 0 H ARG A 35 -4.760 -14.721 4.268 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.378 -14.934 4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.788 -14.850 1.648 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.712 -16.258 2.133 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.538 -14.975 2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.553 -13.557 3.210 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.241 -13.830 0.479 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.866 -14.454 0.686 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.530 -11.980 2.153 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.156 -13.208 -1.103 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.867 -11.680 -1.632 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.421 -10.066 1.405 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.012 -9.958 -0.257 1.00 0.00 H new ATOM 573 N TYR A 36 -5.032 -17.060 3.752 1.00 0.00 N ATOM 574 CA TYR A 36 -4.436 -18.375 4.008 1.00 0.00 C ATOM 575 C TYR A 36 -5.345 -19.529 3.534 1.00 0.00 C ATOM 576 O TYR A 36 -6.034 -20.188 4.296 1.00 0.00 O ATOM 577 CB TYR A 36 -4.031 -18.472 5.490 1.00 0.00 C ATOM 578 CG TYR A 36 -2.706 -17.817 5.858 1.00 0.00 C ATOM 579 CD1 TYR A 36 -2.548 -16.411 5.784 1.00 0.00 C ATOM 580 CD2 TYR A 36 -1.637 -18.608 6.301 1.00 0.00 C ATOM 581 CE1 TYR A 36 -1.315 -15.816 6.116 1.00 0.00 C ATOM 582 CE2 TYR A 36 -0.410 -18.018 6.660 1.00 0.00 C ATOM 583 CZ TYR A 36 -0.240 -16.628 6.556 1.00 0.00 C ATOM 584 OH TYR A 36 0.954 -16.064 6.878 1.00 0.00 O ATOM 0 H TYR A 36 -4.394 -16.427 3.269 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.529 -18.482 3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -4.818 -18.020 6.093 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.983 -19.525 5.766 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.377 -15.793 5.472 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.756 -19.679 6.368 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.190 -14.746 6.036 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.402 -18.635 7.016 1.00 0.00 H new ATOM 0 HH TYR A 36 1.580 -16.763 7.161 1.00 0.00 H new HETATM 594 N NH2 A 37 -5.366 -19.821 2.244 1.00 0.00 N TER 597 NH2 A 37