USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 287 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+ -147:sc= -0.0359 (180deg=-1.22) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -168:sc= 0 (180deg=-0.144) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 20 TYR OH : 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=-0.02) USER MOD Single : A 30 MET CE :methyl -143:sc= 0 (180deg=-0.0334) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.877 5.924 24.250 1.00 1.00 N ATOM 2 CA ALA A 1 -14.016 6.192 22.806 1.00 1.00 C ATOM 3 C ALA A 1 -12.748 6.832 22.243 1.00 1.00 C ATOM 4 O ALA A 1 -12.067 6.124 21.517 1.00 1.00 O ATOM 5 CB ALA A 1 -15.301 6.963 22.445 1.00 1.00 C ATOM 0 H1 ALA A 1 -14.409 5.065 24.496 1.00 1.00 H new ATOM 0 H2 ALA A 1 -12.873 5.788 24.483 1.00 1.00 H new ATOM 0 H3 ALA A 1 -14.252 6.730 24.790 1.00 1.00 H new ATOM 0 HA ALA A 1 -14.134 5.227 22.314 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -15.338 7.125 21.368 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -16.171 6.385 22.755 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -15.304 7.925 22.957 1.00 1.00 H new ATOM 13 N PRO A 2 -12.400 8.099 22.562 1.00 1.00 N ATOM 14 CA PRO A 2 -11.213 8.748 22.011 1.00 1.00 C ATOM 15 C PRO A 2 -9.957 8.093 22.576 1.00 1.00 C ATOM 16 O PRO A 2 -9.758 8.117 23.787 1.00 1.00 O ATOM 17 CB PRO A 2 -11.294 10.222 22.420 1.00 1.00 C ATOM 18 CG PRO A 2 -12.189 10.236 23.660 1.00 1.00 C ATOM 19 CD PRO A 2 -12.982 8.929 23.612 1.00 1.00 C ATOM 0 HA PRO A 2 -11.168 8.653 20.926 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -10.306 10.626 22.641 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -11.716 10.831 21.621 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -11.595 10.300 24.571 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -12.855 11.099 23.653 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -12.937 8.418 24.574 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -14.034 9.126 23.405 1.00 1.00 H new ATOM 27 N LEU A 3 -9.143 7.506 21.699 1.00 1.00 N ATOM 28 CA LEU A 3 -7.844 6.892 22.007 1.00 1.00 C ATOM 29 C LEU A 3 -7.154 6.408 20.724 1.00 1.00 C ATOM 30 O LEU A 3 -5.925 6.361 20.676 1.00 1.00 O ATOM 31 CB LEU A 3 -8.008 5.688 22.974 1.00 1.00 C ATOM 32 CG LEU A 3 -7.176 5.808 24.276 1.00 1.00 C ATOM 33 CD1 LEU A 3 -8.011 6.285 25.474 1.00 1.00 C ATOM 34 CD2 LEU A 3 -6.541 4.469 24.665 1.00 1.00 C ATOM 0 H LEU A 3 -9.378 7.441 20.709 1.00 1.00 H new ATOM 0 HA LEU A 3 -7.231 7.655 22.487 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -9.061 5.586 23.236 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -7.719 4.775 22.453 1.00 1.00 H new ATOM 0 HG LEU A 3 -6.407 6.548 24.053 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -7.376 6.350 26.357 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -8.432 7.267 25.256 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -8.819 5.577 25.659 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -5.966 4.592 25.582 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -7.324 3.728 24.825 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -5.881 4.133 23.865 1.00 1.00 H new ATOM 46 N GLU A 4 -7.930 6.038 19.694 1.00 1.00 N ATOM 47 CA GLU A 4 -7.374 5.619 18.410 1.00 1.00 C ATOM 48 C GLU A 4 -6.622 6.770 17.700 1.00 1.00 C ATOM 49 O GLU A 4 -6.914 7.948 17.938 1.00 1.00 O ATOM 50 CB GLU A 4 -8.476 4.998 17.526 1.00 1.00 C ATOM 51 CG GLU A 4 -9.555 5.971 17.026 1.00 1.00 C ATOM 52 CD GLU A 4 -10.778 5.963 17.939 1.00 1.00 C ATOM 53 OE1 GLU A 4 -10.741 6.734 18.929 1.00 1.00 O ATOM 54 OE2 GLU A 4 -11.713 5.182 17.652 1.00 1.00 O ATOM 0 H GLU A 4 -8.949 6.022 19.732 1.00 1.00 H new ATOM 0 HA GLU A 4 -6.627 4.848 18.597 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -8.003 4.533 16.661 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -8.963 4.202 18.090 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -9.143 6.979 16.976 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -9.853 5.698 16.014 1.00 1.00 H new ATOM 61 N PRO A 5 -5.654 6.455 16.815 1.00 1.00 N ATOM 62 CA PRO A 5 -4.987 7.463 15.998 1.00 1.00 C ATOM 63 C PRO A 5 -5.912 8.014 14.900 1.00 1.00 C ATOM 64 O PRO A 5 -7.043 7.561 14.728 1.00 1.00 O ATOM 65 CB PRO A 5 -3.734 6.778 15.441 1.00 1.00 C ATOM 66 CG PRO A 5 -4.004 5.275 15.533 1.00 1.00 C ATOM 67 CD PRO A 5 -5.166 5.118 16.510 1.00 1.00 C ATOM 0 HA PRO A 5 -4.715 8.342 16.582 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -3.549 7.080 14.410 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -2.850 7.052 16.017 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -4.257 4.863 14.556 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -3.122 4.741 15.886 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -5.958 4.510 16.072 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -4.840 4.611 17.418 1.00 1.00 H new ATOM 75 N GLU A 6 -5.437 9.014 14.150 1.00 1.00 N ATOM 76 CA GLU A 6 -6.176 9.552 13.005 1.00 1.00 C ATOM 77 C GLU A 6 -6.080 8.625 11.779 1.00 1.00 C ATOM 78 O GLU A 6 -5.170 7.804 11.663 1.00 1.00 O ATOM 79 CB GLU A 6 -5.678 10.974 12.694 1.00 1.00 C ATOM 80 CG GLU A 6 -6.783 11.841 12.067 1.00 1.00 C ATOM 81 CD GLU A 6 -6.449 13.339 12.138 1.00 1.00 C ATOM 82 OE1 GLU A 6 -6.378 13.865 13.273 1.00 1.00 O ATOM 83 OE2 GLU A 6 -6.297 13.952 11.058 1.00 1.00 O ATOM 0 H GLU A 6 -4.539 9.469 14.317 1.00 1.00 H new ATOM 0 HA GLU A 6 -7.234 9.605 13.262 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.324 11.444 13.611 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -4.828 10.921 12.014 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.925 11.550 11.026 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -7.726 11.655 12.582 1.00 1.00 H new ATOM 90 N TYR A 7 -7.025 8.781 10.845 1.00 1.00 N ATOM 91 CA TYR A 7 -7.167 7.960 9.642 1.00 1.00 C ATOM 92 C TYR A 7 -7.360 8.892 8.431 1.00 1.00 C ATOM 93 O TYR A 7 -8.503 9.169 8.052 1.00 1.00 O ATOM 94 CB TYR A 7 -8.325 6.957 9.818 1.00 1.00 C ATOM 95 CG TYR A 7 -8.060 5.816 10.793 1.00 1.00 C ATOM 96 CD1 TYR A 7 -8.083 6.048 12.182 1.00 1.00 C ATOM 97 CD2 TYR A 7 -7.796 4.515 10.317 1.00 1.00 C ATOM 98 CE1 TYR A 7 -7.797 5.009 13.088 1.00 1.00 C ATOM 99 CE2 TYR A 7 -7.535 3.464 11.220 1.00 1.00 C ATOM 100 CZ TYR A 7 -7.517 3.714 12.610 1.00 1.00 C ATOM 101 OH TYR A 7 -7.257 2.708 13.489 1.00 1.00 O ATOM 0 H TYR A 7 -7.736 9.509 10.910 1.00 1.00 H new ATOM 0 HA TYR A 7 -6.270 7.366 9.469 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -9.207 7.502 10.154 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -8.565 6.531 8.844 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -8.322 7.033 12.556 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -7.794 4.323 9.254 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -7.792 5.205 14.150 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -7.349 2.467 10.849 1.00 1.00 H new ATOM 0 HH TYR A 7 -7.085 1.879 12.996 1.00 1.00 H new ATOM 111 N PRO A 8 -6.263 9.428 7.851 1.00 1.00 N ATOM 112 CA PRO A 8 -6.324 10.227 6.628 1.00 1.00 C ATOM 113 C PRO A 8 -6.695 9.357 5.411 1.00 1.00 C ATOM 114 O PRO A 8 -6.914 8.153 5.544 1.00 1.00 O ATOM 115 CB PRO A 8 -4.951 10.902 6.510 1.00 1.00 C ATOM 116 CG PRO A 8 -3.994 10.040 7.336 1.00 1.00 C ATOM 117 CD PRO A 8 -4.881 9.201 8.256 1.00 1.00 C ATOM 0 HA PRO A 8 -7.108 10.983 6.662 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -4.630 10.957 5.470 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -4.983 11.924 6.888 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -3.386 9.404 6.693 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -3.308 10.660 7.913 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -4.626 8.144 8.177 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -4.734 9.487 9.297 1.00 1.00 H new ATOM 125 N GLY A 9 -6.787 9.974 4.225 1.00 1.00 N ATOM 126 CA GLY A 9 -7.110 9.277 2.976 1.00 1.00 C ATOM 127 C GLY A 9 -5.955 8.401 2.468 1.00 1.00 C ATOM 128 O GLY A 9 -5.665 7.343 3.019 1.00 1.00 O ATOM 0 H GLY A 9 -6.638 10.976 4.106 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -7.992 8.655 3.130 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -7.367 10.010 2.212 1.00 1.00 H new ATOM 132 N ASP A 10 -5.281 8.848 1.406 1.00 1.00 N ATOM 133 CA ASP A 10 -4.220 8.097 0.730 1.00 1.00 C ATOM 134 C ASP A 10 -3.034 9.008 0.382 1.00 1.00 C ATOM 135 O ASP A 10 -2.785 9.320 -0.779 1.00 1.00 O ATOM 136 CB ASP A 10 -4.788 7.326 -0.482 1.00 1.00 C ATOM 137 CG ASP A 10 -5.753 8.141 -1.366 1.00 1.00 C ATOM 138 OD1 ASP A 10 -6.946 8.225 -0.989 1.00 1.00 O ATOM 139 OD2 ASP A 10 -5.312 8.682 -2.404 1.00 1.00 O ATOM 0 H ASP A 10 -5.460 9.759 0.984 1.00 1.00 H new ATOM 0 HA ASP A 10 -3.824 7.345 1.412 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -3.958 6.979 -1.097 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -5.309 6.439 -0.120 1.00 1.00 H new ATOM 144 N ASN A 11 -2.290 9.455 1.404 1.00 1.00 N ATOM 145 CA ASN A 11 -1.129 10.326 1.211 1.00 1.00 C ATOM 146 C ASN A 11 -0.220 10.335 2.449 1.00 1.00 C ATOM 147 O ASN A 11 -0.449 11.086 3.397 1.00 1.00 O ATOM 148 CB ASN A 11 -1.598 11.748 0.833 1.00 1.00 C ATOM 149 CG ASN A 11 -0.594 12.434 -0.081 1.00 1.00 C ATOM 150 OD1 ASN A 11 -0.283 11.965 -1.165 1.00 1.00 O ATOM 151 ND2 ASN A 11 -0.059 13.568 0.319 1.00 1.00 N ATOM 0 H ASN A 11 -2.477 9.223 2.380 1.00 1.00 H new ATOM 0 HA ASN A 11 -0.531 9.933 0.389 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -2.567 11.694 0.337 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -1.735 12.341 1.737 1.00 1.00 H new ATOM 0 HD21 ASN A 11 0.613 14.053 -0.276 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -0.317 13.962 1.224 1.00 1.00 H new ATOM 158 N ALA A 12 0.806 9.483 2.457 1.00 1.00 N ATOM 159 CA ALA A 12 1.793 9.429 3.529 1.00 1.00 C ATOM 160 C ALA A 12 3.130 8.894 3.000 1.00 1.00 C ATOM 161 O ALA A 12 3.285 8.648 1.802 1.00 1.00 O ATOM 162 CB ALA A 12 1.237 8.580 4.686 1.00 1.00 C ATOM 0 H ALA A 12 0.974 8.807 1.712 1.00 1.00 H new ATOM 0 HA ALA A 12 1.987 10.432 3.910 1.00 1.00 H new ATOM 0 HB1 ALA A 12 1.971 8.536 5.491 1.00 1.00 H new ATOM 0 HB2 ALA A 12 0.317 9.030 5.058 1.00 1.00 H new ATOM 0 HB3 ALA A 12 1.029 7.571 4.330 1.00 1.00 H new ATOM 168 N THR A 13 4.086 8.719 3.913 1.00 1.00 N ATOM 169 CA THR A 13 5.400 8.126 3.670 1.00 1.00 C ATOM 170 C THR A 13 5.307 6.795 2.895 1.00 1.00 C ATOM 171 O THR A 13 4.341 6.033 3.062 1.00 1.00 O ATOM 172 CB THR A 13 6.117 7.912 5.016 1.00 1.00 C ATOM 173 OG1 THR A 13 5.283 7.191 5.892 1.00 1.00 O ATOM 174 CG2 THR A 13 6.445 9.224 5.728 1.00 1.00 C ATOM 0 H THR A 13 3.959 9.000 4.885 1.00 1.00 H new ATOM 0 HA THR A 13 5.971 8.815 3.048 1.00 1.00 H new ATOM 0 HB THR A 13 7.040 7.381 4.782 1.00 1.00 H new ATOM 0 HG1 THR A 13 5.744 7.056 6.746 1.00 1.00 H new ATOM 0 HG21 THR A 13 6.949 9.010 6.670 1.00 1.00 H new ATOM 0 HG22 THR A 13 7.097 9.828 5.096 1.00 1.00 H new ATOM 0 HG23 THR A 13 5.523 9.771 5.926 1.00 1.00 H new ATOM 182 N PRO A 14 6.327 6.461 2.074 1.00 1.00 N ATOM 183 CA PRO A 14 6.323 5.247 1.258 1.00 1.00 C ATOM 184 C PRO A 14 6.470 3.965 2.090 1.00 1.00 C ATOM 185 O PRO A 14 6.370 2.876 1.543 1.00 1.00 O ATOM 186 CB PRO A 14 7.460 5.415 0.247 1.00 1.00 C ATOM 187 CG PRO A 14 8.425 6.406 0.897 1.00 1.00 C ATOM 188 CD PRO A 14 7.590 7.174 1.923 1.00 1.00 C ATOM 0 HA PRO A 14 5.363 5.127 0.757 1.00 1.00 H new ATOM 0 HB2 PRO A 14 7.950 4.463 0.043 1.00 1.00 H new ATOM 0 HB3 PRO A 14 7.088 5.793 -0.705 1.00 1.00 H new ATOM 0 HG2 PRO A 14 9.256 5.888 1.376 1.00 1.00 H new ATOM 0 HG3 PRO A 14 8.854 7.080 0.156 1.00 1.00 H new ATOM 0 HD2 PRO A 14 8.114 7.235 2.877 1.00 1.00 H new ATOM 0 HD3 PRO A 14 7.416 8.197 1.589 1.00 1.00 H new ATOM 196 N GLU A 15 6.666 4.078 3.405 1.00 1.00 N ATOM 197 CA GLU A 15 6.635 2.979 4.372 1.00 1.00 C ATOM 198 C GLU A 15 5.234 2.737 4.966 1.00 1.00 C ATOM 199 O GLU A 15 5.000 1.668 5.526 1.00 1.00 O ATOM 200 CB GLU A 15 7.669 3.282 5.474 1.00 1.00 C ATOM 201 CG GLU A 15 7.210 4.441 6.377 1.00 1.00 C ATOM 202 CD GLU A 15 8.351 5.245 7.005 1.00 1.00 C ATOM 203 OE1 GLU A 15 9.148 5.806 6.221 1.00 1.00 O ATOM 204 OE2 GLU A 15 8.333 5.389 8.246 1.00 1.00 O ATOM 0 H GLU A 15 6.859 4.978 3.844 1.00 1.00 H new ATOM 0 HA GLU A 15 6.890 2.053 3.856 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.829 2.390 6.079 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.626 3.533 5.017 1.00 1.00 H new ATOM 0 HG2 GLU A 15 6.586 5.116 5.792 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.584 4.039 7.174 1.00 1.00 H new ATOM 211 N GLN A 16 4.298 3.691 4.829 1.00 1.00 N ATOM 212 CA GLN A 16 2.949 3.597 5.392 1.00 1.00 C ATOM 213 C GLN A 16 1.946 3.177 4.319 1.00 1.00 C ATOM 214 O GLN A 16 1.246 2.176 4.475 1.00 1.00 O ATOM 215 CB GLN A 16 2.562 4.935 6.045 1.00 1.00 C ATOM 216 CG GLN A 16 1.450 4.766 7.092 1.00 1.00 C ATOM 217 CD GLN A 16 1.549 5.837 8.173 1.00 1.00 C ATOM 218 OE1 GLN A 16 0.894 6.866 8.132 1.00 1.00 O ATOM 219 NE2 GLN A 16 2.379 5.621 9.178 1.00 1.00 N ATOM 0 H GLN A 16 4.463 4.558 4.317 1.00 1.00 H new ATOM 0 HA GLN A 16 2.934 2.828 6.165 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.440 5.375 6.517 1.00 1.00 H new ATOM 0 HB3 GLN A 16 2.231 5.632 5.275 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.476 4.824 6.606 1.00 1.00 H new ATOM 0 HG3 GLN A 16 1.521 3.778 7.547 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.926 4.761 9.212 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.473 6.314 9.920 1.00 1.00 H new ATOM 228 N MET A 17 1.907 3.910 3.198 1.00 1.00 N ATOM 229 CA MET A 17 1.035 3.576 2.071 1.00 1.00 C ATOM 230 C MET A 17 1.411 2.235 1.422 1.00 1.00 C ATOM 231 O MET A 17 0.534 1.561 0.888 1.00 1.00 O ATOM 232 CB MET A 17 1.036 4.728 1.049 1.00 1.00 C ATOM 233 CG MET A 17 -0.378 5.056 0.551 1.00 1.00 C ATOM 234 SD MET A 17 -0.796 4.292 -1.040 1.00 1.00 S ATOM 235 CE MET A 17 -2.540 3.906 -0.742 1.00 1.00 C ATOM 0 H MET A 17 2.475 4.744 3.050 1.00 1.00 H new ATOM 0 HA MET A 17 0.021 3.451 2.452 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.475 5.616 1.504 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.666 4.460 0.201 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.100 4.730 1.300 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.478 6.138 0.460 1.00 1.00 H new ATOM 0 HE1 MET A 17 -2.905 3.244 -1.527 1.00 1.00 H new ATOM 0 HE2 MET A 17 -2.644 3.414 0.225 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.122 4.828 -0.744 1.00 1.00 H new ATOM 245 N ALA A 18 2.676 1.803 1.557 1.00 1.00 N ATOM 246 CA ALA A 18 3.150 0.479 1.152 1.00 1.00 C ATOM 247 C ALA A 18 2.299 -0.661 1.728 1.00 1.00 C ATOM 248 O ALA A 18 2.039 -1.634 1.023 1.00 1.00 O ATOM 249 CB ALA A 18 4.619 0.320 1.562 1.00 1.00 C ATOM 0 H ALA A 18 3.411 2.383 1.961 1.00 1.00 H new ATOM 0 HA ALA A 18 3.056 0.410 0.068 1.00 1.00 H new ATOM 0 HB1 ALA A 18 4.976 -0.665 1.262 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.218 1.088 1.073 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.708 0.424 2.643 1.00 1.00 H new ATOM 255 N GLN A 19 1.819 -0.528 2.973 1.00 1.00 N ATOM 256 CA GLN A 19 0.925 -1.501 3.602 1.00 1.00 C ATOM 257 C GLN A 19 -0.403 -1.589 2.835 1.00 1.00 C ATOM 258 O GLN A 19 -0.751 -2.657 2.336 1.00 1.00 O ATOM 259 CB GLN A 19 0.740 -1.138 5.093 1.00 1.00 C ATOM 260 CG GLN A 19 1.293 -2.203 6.054 1.00 1.00 C ATOM 261 CD GLN A 19 0.218 -3.192 6.491 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.720 -2.838 7.185 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.315 -4.453 6.118 1.00 1.00 N ATOM 0 H GLN A 19 2.044 0.265 3.573 1.00 1.00 H new ATOM 0 HA GLN A 19 1.366 -2.497 3.560 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.235 -0.188 5.292 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.321 -0.993 5.295 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.106 -2.743 5.568 1.00 1.00 H new ATOM 0 HG3 GLN A 19 1.715 -1.715 6.932 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.098 -4.754 5.537 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.393 -5.127 6.410 1.00 1.00 H new ATOM 272 N TYR A 20 -1.107 -0.461 2.676 1.00 1.00 N ATOM 273 CA TYR A 20 -2.359 -0.365 1.916 1.00 1.00 C ATOM 274 C TYR A 20 -2.223 -0.831 0.463 1.00 1.00 C ATOM 275 O TYR A 20 -3.079 -1.566 -0.025 1.00 1.00 O ATOM 276 CB TYR A 20 -2.870 1.081 1.931 1.00 1.00 C ATOM 277 CG TYR A 20 -3.882 1.377 3.013 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.220 0.967 2.839 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.504 2.095 4.164 1.00 1.00 C ATOM 280 CE1 TYR A 20 -6.187 1.285 3.811 1.00 1.00 C ATOM 281 CE2 TYR A 20 -4.469 2.417 5.136 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.811 2.017 4.958 1.00 1.00 C ATOM 283 OH TYR A 20 -6.731 2.323 5.911 1.00 1.00 O ATOM 0 H TYR A 20 -0.816 0.429 3.081 1.00 1.00 H new ATOM 0 HA TYR A 20 -3.068 -1.033 2.406 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.020 1.752 2.053 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.317 1.305 0.962 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.503 0.408 1.959 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.476 2.398 4.300 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -7.212 0.970 3.680 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -4.183 2.970 6.018 1.00 1.00 H new ATOM 0 HH TYR A 20 -6.300 2.829 6.631 1.00 1.00 H new ATOM 293 N ALA A 21 -1.162 -0.412 -0.237 1.00 1.00 N ATOM 294 CA ALA A 21 -0.876 -0.852 -1.602 1.00 1.00 C ATOM 295 C ALA A 21 -0.726 -2.380 -1.671 1.00 1.00 C ATOM 296 O ALA A 21 -1.373 -3.030 -2.500 1.00 1.00 O ATOM 297 CB ALA A 21 0.365 -0.121 -2.141 1.00 1.00 C ATOM 0 H ALA A 21 -0.476 0.246 0.133 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.719 -0.593 -2.242 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.571 -0.455 -3.158 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.183 0.954 -2.142 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.223 -0.343 -1.506 1.00 1.00 H new ATOM 303 N ALA A 22 0.073 -2.960 -0.762 1.00 1.00 N ATOM 304 CA ALA A 22 0.203 -4.407 -0.647 1.00 1.00 C ATOM 305 C ALA A 22 -1.129 -5.080 -0.277 1.00 1.00 C ATOM 306 O ALA A 22 -1.364 -6.202 -0.712 1.00 1.00 O ATOM 307 CB ALA A 22 1.304 -4.757 0.363 1.00 1.00 C ATOM 0 H ALA A 22 0.640 -2.437 -0.094 1.00 1.00 H new ATOM 0 HA ALA A 22 0.487 -4.797 -1.624 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.394 -5.840 0.442 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.252 -4.338 0.027 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.049 -4.342 1.338 1.00 1.00 H new ATOM 313 N GLU A 23 -2.010 -4.401 0.473 1.00 1.00 N ATOM 314 CA GLU A 23 -3.361 -4.854 0.820 1.00 1.00 C ATOM 315 C GLU A 23 -4.289 -4.893 -0.406 1.00 1.00 C ATOM 316 O GLU A 23 -4.954 -5.904 -0.640 1.00 1.00 O ATOM 317 CB GLU A 23 -3.983 -3.953 1.903 1.00 1.00 C ATOM 318 CG GLU A 23 -4.872 -4.756 2.860 1.00 1.00 C ATOM 319 CD GLU A 23 -4.074 -5.239 4.072 1.00 1.00 C ATOM 320 OE1 GLU A 23 -3.512 -6.355 3.977 1.00 1.00 O ATOM 321 OE2 GLU A 23 -4.047 -4.485 5.073 1.00 1.00 O ATOM 0 H GLU A 23 -1.790 -3.487 0.868 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.261 -5.868 1.206 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.191 -3.461 2.467 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.572 -3.168 1.430 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.706 -4.138 3.192 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.298 -5.612 2.336 1.00 1.00 H new ATOM 328 N LEU A 24 -4.321 -3.818 -1.211 1.00 1.00 N ATOM 329 CA LEU A 24 -5.106 -3.739 -2.447 1.00 1.00 C ATOM 330 C LEU A 24 -4.782 -4.915 -3.372 1.00 1.00 C ATOM 331 O LEU A 24 -5.705 -5.563 -3.864 1.00 1.00 O ATOM 332 CB LEU A 24 -4.909 -2.372 -3.135 1.00 1.00 C ATOM 333 CG LEU A 24 -5.435 -2.335 -4.595 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.355 -1.149 -4.891 1.00 1.00 C ATOM 335 CD2 LEU A 24 -4.259 -2.323 -5.578 1.00 1.00 C ATOM 0 H LEU A 24 -3.793 -2.968 -1.015 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.164 -3.816 -2.196 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.419 -1.604 -2.553 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.848 -2.122 -3.132 1.00 1.00 H new ATOM 0 HG LEU A 24 -6.034 -3.237 -4.721 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -6.681 -1.192 -5.930 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.225 -1.191 -4.235 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.815 -0.218 -4.719 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -4.639 -2.297 -6.599 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -3.643 -1.442 -5.397 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.658 -3.221 -5.437 1.00 1.00 H new ATOM 347 N ARG A 25 -3.496 -5.238 -3.570 1.00 1.00 N ATOM 348 CA ARG A 25 -3.077 -6.422 -4.336 1.00 1.00 C ATOM 349 C ARG A 25 -3.853 -7.677 -3.918 1.00 1.00 C ATOM 350 O ARG A 25 -4.292 -8.449 -4.772 1.00 1.00 O ATOM 351 CB ARG A 25 -1.558 -6.613 -4.190 1.00 1.00 C ATOM 352 CG ARG A 25 -1.106 -7.984 -4.713 1.00 1.00 C ATOM 353 CD ARG A 25 0.415 -8.152 -4.672 1.00 1.00 C ATOM 354 NE ARG A 25 0.844 -9.132 -5.688 1.00 1.00 N ATOM 355 CZ ARG A 25 0.985 -8.887 -6.987 1.00 1.00 C ATOM 356 NH1 ARG A 25 0.869 -7.673 -7.479 1.00 1.00 N ATOM 357 NH2 ARG A 25 1.223 -9.867 -7.830 1.00 1.00 N ATOM 0 H ARG A 25 -2.718 -4.688 -3.205 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.310 -6.259 -5.388 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.038 -5.826 -4.736 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.278 -6.513 -3.141 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.572 -8.769 -4.117 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.455 -8.112 -5.737 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.900 -7.193 -4.853 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.726 -8.484 -3.681 1.00 1.00 H new ATOM 0 HE ARG A 25 1.050 -10.078 -5.366 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.666 -6.889 -6.859 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.982 -7.516 -8.480 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.301 -10.825 -7.489 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.330 -9.669 -8.825 1.00 1.00 H new ATOM 371 N ARG A 26 -4.017 -7.872 -2.606 1.00 1.00 N ATOM 372 CA ARG A 26 -4.748 -9.000 -2.021 1.00 1.00 C ATOM 373 C ARG A 26 -6.237 -8.827 -2.274 1.00 1.00 C ATOM 374 O ARG A 26 -6.868 -9.761 -2.754 1.00 1.00 O ATOM 375 CB ARG A 26 -4.460 -9.175 -0.515 1.00 1.00 C ATOM 376 CG ARG A 26 -3.056 -8.697 -0.127 1.00 1.00 C ATOM 377 CD ARG A 26 -2.528 -9.220 1.209 1.00 1.00 C ATOM 378 NE ARG A 26 -1.201 -9.836 1.024 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.543 -10.591 1.894 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.980 -10.759 3.121 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.567 -11.194 1.532 1.00 1.00 N ATOM 0 H ARG A 26 -3.637 -7.236 -1.905 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.400 -9.911 -2.507 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.201 -8.620 0.060 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.570 -10.226 -0.247 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.361 -8.992 -0.913 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.058 -7.607 -0.095 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.461 -8.403 1.927 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.223 -9.951 1.622 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.739 -9.663 0.131 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.842 -10.304 3.422 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -0.457 -11.344 3.773 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.922 -11.081 0.583 1.00 1.00 H new ATOM 0 HH22 ARG A 26 1.073 -11.775 2.201 1.00 1.00 H new ATOM 395 N TYR A 27 -6.767 -7.628 -2.008 1.00 1.00 N ATOM 396 CA TYR A 27 -8.155 -7.236 -2.246 1.00 1.00 C ATOM 397 C TYR A 27 -8.621 -7.607 -3.657 1.00 1.00 C ATOM 398 O TYR A 27 -9.683 -8.194 -3.803 1.00 1.00 O ATOM 399 CB TYR A 27 -8.331 -5.730 -1.984 1.00 1.00 C ATOM 400 CG TYR A 27 -9.732 -5.345 -1.555 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.177 -5.711 -0.271 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.583 -4.624 -2.418 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.477 -5.381 0.148 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.888 -4.290 -2.002 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.341 -4.684 -0.721 1.00 1.00 C ATOM 406 OH TYR A 27 -13.611 -4.406 -0.317 1.00 1.00 O ATOM 0 H TYR A 27 -6.213 -6.873 -1.603 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.784 -7.791 -1.549 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.626 -5.420 -1.212 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.074 -5.180 -2.890 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.517 -6.247 0.395 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.235 -4.328 -3.397 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.814 -5.661 1.135 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.540 -3.735 -2.660 1.00 1.00 H new ATOM 0 HH TYR A 27 -14.081 -3.920 -1.027 1.00 1.00 H new ATOM 416 N ILE A 28 -7.804 -7.335 -4.684 1.00 1.00 N ATOM 417 CA ILE A 28 -8.052 -7.697 -6.086 1.00 1.00 C ATOM 418 C ILE A 28 -8.314 -9.203 -6.231 1.00 1.00 C ATOM 419 O ILE A 28 -9.387 -9.602 -6.693 1.00 1.00 O ATOM 420 CB ILE A 28 -6.873 -7.213 -6.962 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.822 -5.669 -6.985 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.937 -7.719 -8.414 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.552 -5.130 -7.645 1.00 1.00 C ATOM 0 H ILE A 28 -6.922 -6.840 -4.557 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.955 -7.196 -6.435 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.975 -7.629 -6.506 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.693 -5.289 -7.518 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -6.884 -5.292 -5.964 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -6.079 -7.340 -8.969 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.921 -8.809 -8.421 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.856 -7.367 -8.882 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.570 -4.040 -7.633 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.679 -5.484 -7.097 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.501 -5.481 -8.676 1.00 1.00 H new ATOM 435 N ASN A 29 -7.343 -10.038 -5.842 1.00 1.00 N ATOM 436 CA ASN A 29 -7.473 -11.495 -5.899 1.00 1.00 C ATOM 437 C ASN A 29 -8.627 -12.001 -5.008 1.00 1.00 C ATOM 438 O ASN A 29 -9.347 -12.920 -5.391 1.00 1.00 O ATOM 439 CB ASN A 29 -6.121 -12.123 -5.519 1.00 1.00 C ATOM 440 CG ASN A 29 -6.025 -13.572 -5.977 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.098 -13.873 -7.158 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.841 -14.504 -5.064 1.00 1.00 N ATOM 0 H ASN A 29 -6.445 -9.720 -5.479 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.731 -11.800 -6.913 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.313 -11.545 -5.967 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -5.987 -12.073 -4.438 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.759 -15.482 -5.343 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.781 -14.248 -4.079 1.00 1.00 H new ATOM 449 N MET A 30 -8.854 -11.346 -3.861 1.00 1.00 N ATOM 450 CA MET A 30 -9.961 -11.581 -2.927 1.00 1.00 C ATOM 451 C MET A 30 -11.337 -11.159 -3.478 1.00 1.00 C ATOM 452 O MET A 30 -12.359 -11.470 -2.872 1.00 1.00 O ATOM 453 CB MET A 30 -9.677 -10.829 -1.616 1.00 1.00 C ATOM 454 CG MET A 30 -10.389 -11.440 -0.403 1.00 1.00 C ATOM 455 SD MET A 30 -9.370 -12.646 0.487 1.00 1.00 S ATOM 456 CE MET A 30 -8.285 -11.502 1.383 1.00 1.00 C ATOM 0 H MET A 30 -8.237 -10.598 -3.544 1.00 1.00 H new ATOM 0 HA MET A 30 -10.015 -12.657 -2.762 1.00 1.00 H new ATOM 0 HB2 MET A 30 -8.602 -10.823 -1.433 1.00 1.00 H new ATOM 0 HB3 MET A 30 -9.987 -9.790 -1.726 1.00 1.00 H new ATOM 0 HG2 MET A 30 -10.678 -10.642 0.281 1.00 1.00 H new ATOM 0 HG3 MET A 30 -11.308 -11.924 -0.734 1.00 1.00 H new ATOM 0 HE1 MET A 30 -7.279 -11.919 1.434 1.00 1.00 H new ATOM 0 HE2 MET A 30 -8.255 -10.545 0.862 1.00 1.00 H new ATOM 0 HE3 MET A 30 -8.668 -11.353 2.393 1.00 1.00 H new ATOM 466 N LEU A 31 -11.377 -10.472 -4.624 1.00 1.00 N ATOM 467 CA LEU A 31 -12.590 -10.094 -5.354 1.00 1.00 C ATOM 468 C LEU A 31 -12.689 -10.865 -6.686 1.00 1.00 C ATOM 469 O LEU A 31 -13.630 -10.665 -7.453 1.00 1.00 O ATOM 470 CB LEU A 31 -12.654 -8.543 -5.436 1.00 1.00 C ATOM 471 CG LEU A 31 -12.643 -7.873 -6.825 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.053 -7.743 -7.420 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.997 -6.482 -6.753 1.00 1.00 C ATOM 0 H LEU A 31 -10.527 -10.150 -5.088 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.497 -10.395 -4.829 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -13.560 -8.222 -4.922 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.810 -8.147 -4.872 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.056 -8.520 -7.477 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -13.993 -7.265 -8.398 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.496 -8.733 -7.527 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.673 -7.138 -6.758 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.000 -6.028 -7.744 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.562 -5.854 -6.064 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.970 -6.576 -6.400 1.00 1.00 H new ATOM 485 N THR A 32 -11.723 -11.756 -6.973 1.00 1.00 N ATOM 486 CA THR A 32 -11.644 -12.524 -8.226 1.00 1.00 C ATOM 487 C THR A 32 -11.531 -11.578 -9.434 1.00 1.00 C ATOM 488 O THR A 32 -11.982 -11.927 -10.519 1.00 1.00 O ATOM 489 CB THR A 32 -12.844 -13.502 -8.319 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.968 -14.209 -7.103 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.783 -14.580 -9.412 1.00 1.00 C ATOM 0 H THR A 32 -10.962 -11.965 -6.327 1.00 1.00 H new ATOM 0 HA THR A 32 -10.739 -13.131 -8.233 1.00 1.00 H new ATOM 0 HB THR A 32 -13.679 -12.844 -8.560 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.727 -14.826 -7.159 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.682 -15.195 -9.367 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.718 -14.103 -10.390 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.906 -15.208 -9.255 1.00 1.00 H new ATOM 499 N ARG A 33 -10.972 -10.363 -9.249 1.00 1.00 N ATOM 500 CA ARG A 33 -10.976 -9.248 -10.214 1.00 1.00 C ATOM 501 C ARG A 33 -10.600 -9.721 -11.632 1.00 1.00 C ATOM 502 O ARG A 33 -9.415 -9.933 -11.903 1.00 1.00 O ATOM 503 CB ARG A 33 -10.042 -8.135 -9.728 1.00 1.00 C ATOM 504 CG ARG A 33 -10.199 -6.805 -10.492 1.00 1.00 C ATOM 505 CD ARG A 33 -10.020 -5.580 -9.571 1.00 1.00 C ATOM 506 NE ARG A 33 -9.256 -4.489 -10.205 1.00 1.00 N ATOM 507 CZ ARG A 33 -9.702 -3.576 -11.061 1.00 1.00 C ATOM 508 NH1 ARG A 33 -10.948 -3.566 -11.479 1.00 1.00 N ATOM 509 NH2 ARG A 33 -8.892 -2.659 -11.537 1.00 1.00 N ATOM 0 H ARG A 33 -10.485 -10.124 -8.385 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.989 -8.850 -10.275 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -10.226 -7.957 -8.668 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -9.010 -8.475 -9.820 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -9.466 -6.762 -11.298 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -11.185 -6.768 -10.955 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -11.001 -5.206 -9.278 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -9.511 -5.890 -8.658 1.00 1.00 H new ATOM 0 HE ARG A 33 -8.268 -4.428 -9.957 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -11.603 -4.273 -11.146 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -11.260 -2.851 -12.137 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.913 -2.644 -11.250 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -9.241 -1.961 -12.194 1.00 1.00 H new ATOM 523 N PRO A 34 -11.581 -9.922 -12.534 1.00 1.00 N ATOM 524 CA PRO A 34 -11.336 -10.554 -13.820 1.00 1.00 C ATOM 525 C PRO A 34 -10.654 -9.566 -14.771 1.00 1.00 C ATOM 526 O PRO A 34 -11.307 -8.779 -15.456 1.00 1.00 O ATOM 527 CB PRO A 34 -12.694 -11.068 -14.304 1.00 1.00 C ATOM 528 CG PRO A 34 -13.737 -10.247 -13.542 1.00 1.00 C ATOM 529 CD PRO A 34 -13.001 -9.655 -12.342 1.00 1.00 C ATOM 0 HA PRO A 34 -10.646 -11.395 -13.761 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -12.802 -10.937 -15.381 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -12.806 -12.133 -14.099 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -14.154 -9.461 -14.172 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -14.570 -10.873 -13.221 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -13.185 -8.583 -12.268 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -13.355 -10.104 -11.414 1.00 1.00 H new ATOM 537 N ARG A 35 -9.317 -9.590 -14.774 1.00 1.00 N ATOM 538 CA ARG A 35 -8.478 -8.748 -15.629 1.00 1.00 C ATOM 539 C ARG A 35 -8.191 -9.446 -16.954 1.00 1.00 C ATOM 540 O ARG A 35 -7.977 -10.659 -16.994 1.00 1.00 O ATOM 541 CB ARG A 35 -7.196 -8.347 -14.877 1.00 1.00 C ATOM 542 CG ARG A 35 -6.128 -9.449 -14.715 1.00 1.00 C ATOM 543 CD ARG A 35 -5.137 -9.497 -15.892 1.00 1.00 C ATOM 544 NE ARG A 35 -3.894 -10.204 -15.530 1.00 1.00 N ATOM 545 CZ ARG A 35 -2.966 -10.660 -16.364 1.00 1.00 C ATOM 546 NH1 ARG A 35 -3.089 -10.557 -17.668 1.00 1.00 N ATOM 547 NH2 ARG A 35 -1.883 -11.232 -15.895 1.00 1.00 N ATOM 0 H ARG A 35 -8.778 -10.209 -14.169 1.00 1.00 H new ATOM 0 HA ARG A 35 -9.011 -7.829 -15.871 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -6.742 -7.504 -15.399 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -7.477 -7.994 -13.885 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -5.578 -9.282 -13.789 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -6.622 -10.416 -14.622 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -5.605 -9.995 -16.741 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -4.899 -8.482 -16.209 1.00 1.00 H new ATOM 0 HE ARG A 35 -3.730 -10.359 -14.535 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -3.917 -10.116 -18.069 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -2.357 -10.918 -18.279 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -1.752 -11.327 -14.888 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -1.172 -11.581 -16.537 1.00 1.00 H new ATOM 561 N TYR A 36 -8.126 -8.666 -18.033 1.00 1.00 N ATOM 562 CA TYR A 36 -7.816 -9.171 -19.364 1.00 1.00 C ATOM 563 C TYR A 36 -7.296 -8.039 -20.260 1.00 1.00 C ATOM 564 O TYR A 36 -7.630 -6.875 -20.087 1.00 1.00 O ATOM 565 CB TYR A 36 -9.084 -9.830 -19.938 1.00 1.00 C ATOM 566 CG TYR A 36 -8.818 -11.045 -20.803 1.00 1.00 C ATOM 567 CD1 TYR A 36 -8.278 -12.210 -20.222 1.00 1.00 C ATOM 568 CD2 TYR A 36 -9.153 -11.029 -22.169 1.00 1.00 C ATOM 569 CE1 TYR A 36 -8.086 -13.366 -21.002 1.00 1.00 C ATOM 570 CE2 TYR A 36 -8.962 -12.181 -22.953 1.00 1.00 C ATOM 571 CZ TYR A 36 -8.445 -13.357 -22.370 1.00 1.00 C ATOM 572 OH TYR A 36 -8.330 -14.483 -23.125 1.00 1.00 O ATOM 0 H TYR A 36 -8.289 -7.659 -18.004 1.00 1.00 H new ATOM 0 HA TYR A 36 -7.023 -9.917 -19.315 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -9.733 -10.121 -19.112 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -9.628 -9.092 -20.527 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -8.011 -12.216 -19.176 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -9.557 -10.132 -22.616 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -7.666 -14.256 -20.558 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -9.212 -12.165 -24.004 1.00 1.00 H new ATOM 0 HH TYR A 36 -8.622 -14.294 -24.041 1.00 1.00 H new HETATM 582 N NH2 A 37 -6.458 -8.340 -21.237 1.00 1.00 N TER 585 NH2 A 37