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+ -140:sc= -0.202 (180deg=-1.88!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.0363 K(o=-0.036,f=-2.2!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) 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=-0.25) USER MOD Single : A 30 MET CE :methyl -165:sc= 0 (180deg=-0.192) 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 6.907 -0.432 16.785 1.00 1.00 N ATOM 2 CA ALA A 1 7.108 0.840 16.059 1.00 1.00 C ATOM 3 C ALA A 1 6.015 1.059 15.013 1.00 1.00 C ATOM 4 O ALA A 1 5.295 2.033 15.164 1.00 1.00 O ATOM 5 CB ALA A 1 8.524 0.981 15.473 1.00 1.00 C ATOM 0 H1 ALA A 1 7.125 -0.295 17.793 1.00 1.00 H new ATOM 0 H2 ALA A 1 5.918 -0.737 16.683 1.00 1.00 H new ATOM 0 H3 ALA A 1 7.536 -1.160 16.391 1.00 1.00 H new ATOM 0 HA ALA A 1 7.020 1.641 16.793 1.00 1.00 H new ATOM 0 HB1 ALA A 1 8.609 1.935 14.952 1.00 1.00 H new ATOM 0 HB2 ALA A 1 9.257 0.941 16.279 1.00 1.00 H new ATOM 0 HB3 ALA A 1 8.710 0.167 14.772 1.00 1.00 H new ATOM 13 N PRO A 2 5.858 0.200 13.985 1.00 1.00 N ATOM 14 CA PRO A 2 4.726 0.303 13.068 1.00 1.00 C ATOM 15 C PRO A 2 3.420 -0.158 13.744 1.00 1.00 C ATOM 16 O PRO A 2 3.448 -0.628 14.882 1.00 1.00 O ATOM 17 CB PRO A 2 5.114 -0.564 11.867 1.00 1.00 C ATOM 18 CG PRO A 2 6.058 -1.624 12.436 1.00 1.00 C ATOM 19 CD PRO A 2 6.612 -1.020 13.724 1.00 1.00 C ATOM 0 HA PRO A 2 4.527 1.329 12.759 1.00 1.00 H new ATOM 0 HB2 PRO A 2 4.236 -1.021 11.410 1.00 1.00 H new ATOM 0 HB3 PRO A 2 5.604 0.028 11.094 1.00 1.00 H new ATOM 0 HG2 PRO A 2 5.529 -2.556 12.634 1.00 1.00 H new ATOM 0 HG3 PRO A 2 6.859 -1.855 11.734 1.00 1.00 H new ATOM 0 HD2 PRO A 2 6.510 -1.721 14.553 1.00 1.00 H new ATOM 0 HD3 PRO A 2 7.675 -0.801 13.621 1.00 1.00 H new ATOM 27 N LEU A 3 2.307 -0.055 13.002 1.00 1.00 N ATOM 28 CA LEU A 3 0.927 -0.322 13.422 1.00 1.00 C ATOM 29 C LEU A 3 0.447 0.665 14.495 1.00 1.00 C ATOM 30 O LEU A 3 0.610 0.420 15.692 1.00 1.00 O ATOM 31 CB LEU A 3 0.706 -1.781 13.875 1.00 1.00 C ATOM 32 CG LEU A 3 0.839 -2.863 12.782 1.00 1.00 C ATOM 33 CD1 LEU A 3 2.296 -3.308 12.565 1.00 1.00 C ATOM 34 CD2 LEU A 3 -0.069 -4.063 13.119 1.00 1.00 C ATOM 0 H LEU A 3 2.353 0.237 12.026 1.00 1.00 H new ATOM 0 HA LEU A 3 0.316 -0.171 12.532 1.00 1.00 H new ATOM 0 HB2 LEU A 3 1.420 -2.005 14.667 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -0.290 -1.857 14.312 1.00 1.00 H new ATOM 0 HG LEU A 3 0.513 -2.423 11.839 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.332 -4.070 11.786 1.00 1.00 H new ATOM 0 HD12 LEU A 3 2.897 -2.451 12.262 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.693 -3.719 13.493 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.030 -4.823 12.344 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.227 -4.484 14.080 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -1.106 -3.731 13.172 1.00 1.00 H new ATOM 46 N GLU A 4 -0.191 1.759 14.071 1.00 1.00 N ATOM 47 CA GLU A 4 -0.697 2.790 14.975 1.00 1.00 C ATOM 48 C GLU A 4 -2.219 2.990 14.832 1.00 1.00 C ATOM 49 O GLU A 4 -2.825 2.536 13.861 1.00 1.00 O ATOM 50 CB GLU A 4 0.135 4.073 14.752 1.00 1.00 C ATOM 51 CG GLU A 4 1.191 4.204 15.857 1.00 1.00 C ATOM 52 CD GLU A 4 2.359 5.130 15.509 1.00 1.00 C ATOM 53 OE1 GLU A 4 2.122 6.182 14.875 1.00 1.00 O ATOM 54 OE2 GLU A 4 3.472 4.813 15.982 1.00 1.00 O ATOM 0 H GLU A 4 -0.371 1.953 13.086 1.00 1.00 H new ATOM 0 HA GLU A 4 -0.573 2.481 16.013 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.619 4.039 13.776 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.518 4.946 14.754 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.708 4.573 16.762 1.00 1.00 H new ATOM 0 HG3 GLU A 4 1.584 3.214 16.086 1.00 1.00 H new ATOM 61 N PRO A 5 -2.873 3.671 15.796 1.00 1.00 N ATOM 62 CA PRO A 5 -4.290 4.027 15.718 1.00 1.00 C ATOM 63 C PRO A 5 -4.559 5.212 14.772 1.00 1.00 C ATOM 64 O PRO A 5 -5.666 5.752 14.775 1.00 1.00 O ATOM 65 CB PRO A 5 -4.706 4.332 17.160 1.00 1.00 C ATOM 66 CG PRO A 5 -3.420 4.790 17.847 1.00 1.00 C ATOM 67 CD PRO A 5 -2.281 4.200 17.017 1.00 1.00 C ATOM 0 HA PRO A 5 -4.876 3.213 15.291 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -5.471 5.107 17.196 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -5.122 3.450 17.647 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -3.359 5.878 17.880 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -3.378 4.437 18.877 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -1.537 4.963 16.786 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -1.769 3.412 17.570 1.00 1.00 H new ATOM 75 N GLU A 6 -3.551 5.627 13.994 1.00 1.00 N ATOM 76 CA GLU A 6 -3.629 6.648 12.955 1.00 1.00 C ATOM 77 C GLU A 6 -4.872 6.472 12.067 1.00 1.00 C ATOM 78 O GLU A 6 -5.214 5.370 11.634 1.00 1.00 O ATOM 79 CB GLU A 6 -2.310 6.659 12.152 1.00 1.00 C ATOM 80 CG GLU A 6 -2.061 5.402 11.283 1.00 1.00 C ATOM 81 CD GLU A 6 -0.653 4.801 11.419 1.00 1.00 C ATOM 82 OE1 GLU A 6 0.320 5.582 11.343 1.00 1.00 O ATOM 83 OE2 GLU A 6 -0.553 3.557 11.558 1.00 1.00 O ATOM 0 H GLU A 6 -2.613 5.236 14.081 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.749 7.626 13.422 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -2.304 7.536 11.505 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -1.479 6.771 12.849 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -2.794 4.641 11.549 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -2.233 5.659 10.238 1.00 1.00 H new ATOM 90 N TYR A 7 -5.585 7.574 11.823 1.00 1.00 N ATOM 91 CA TYR A 7 -6.781 7.547 10.985 1.00 1.00 C ATOM 92 C TYR A 7 -6.464 7.151 9.525 1.00 1.00 C ATOM 93 O TYR A 7 -5.329 7.307 9.071 1.00 1.00 O ATOM 94 CB TYR A 7 -7.477 8.914 11.070 1.00 1.00 C ATOM 95 CG TYR A 7 -8.437 9.051 12.241 1.00 1.00 C ATOM 96 CD1 TYR A 7 -9.574 8.219 12.318 1.00 1.00 C ATOM 97 CD2 TYR A 7 -8.215 10.022 13.237 1.00 1.00 C ATOM 98 CE1 TYR A 7 -10.500 8.366 13.365 1.00 1.00 C ATOM 99 CE2 TYR A 7 -9.147 10.183 14.284 1.00 1.00 C ATOM 100 CZ TYR A 7 -10.294 9.363 14.342 1.00 1.00 C ATOM 101 OH TYR A 7 -11.212 9.540 15.332 1.00 1.00 O ATOM 0 H TYR A 7 -5.353 8.495 12.195 1.00 1.00 H new ATOM 0 HA TYR A 7 -7.456 6.776 11.358 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -6.717 9.692 11.144 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -8.024 9.089 10.144 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -9.734 7.462 11.565 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -7.332 10.643 13.199 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -11.364 7.720 13.421 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -8.982 10.935 15.042 1.00 1.00 H new ATOM 0 HH TYR A 7 -10.920 10.265 15.923 1.00 1.00 H new ATOM 111 N PRO A 8 -7.465 6.663 8.760 1.00 1.00 N ATOM 112 CA PRO A 8 -7.296 6.354 7.347 1.00 1.00 C ATOM 113 C PRO A 8 -7.167 7.629 6.496 1.00 1.00 C ATOM 114 O PRO A 8 -7.341 8.751 6.973 1.00 1.00 O ATOM 115 CB PRO A 8 -8.519 5.515 6.962 1.00 1.00 C ATOM 116 CG PRO A 8 -9.603 5.915 7.961 1.00 1.00 C ATOM 117 CD PRO A 8 -8.850 6.475 9.165 1.00 1.00 C ATOM 0 HA PRO A 8 -6.372 5.805 7.163 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.831 5.719 5.938 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -8.301 4.449 7.022 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -10.275 6.660 7.535 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -10.215 5.058 8.243 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -9.288 7.420 9.487 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -8.914 5.790 10.011 1.00 1.00 H new ATOM 125 N GLY A 9 -6.890 7.435 5.204 1.00 1.00 N ATOM 126 CA GLY A 9 -6.649 8.500 4.237 1.00 1.00 C ATOM 127 C GLY A 9 -5.327 8.291 3.498 1.00 1.00 C ATOM 128 O GLY A 9 -4.278 8.110 4.110 1.00 1.00 O ATOM 0 H GLY A 9 -6.826 6.503 4.793 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -7.468 8.534 3.519 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.634 9.462 4.749 1.00 1.00 H new ATOM 132 N ASP A 10 -5.368 8.345 2.168 1.00 1.00 N ATOM 133 CA ASP A 10 -4.202 8.296 1.290 1.00 1.00 C ATOM 134 C ASP A 10 -3.411 9.616 1.347 1.00 1.00 C ATOM 135 O ASP A 10 -3.630 10.512 0.537 1.00 1.00 O ATOM 136 CB ASP A 10 -4.671 7.940 -0.137 1.00 1.00 C ATOM 137 CG ASP A 10 -5.777 8.860 -0.689 1.00 1.00 C ATOM 138 OD1 ASP A 10 -6.840 8.939 -0.024 1.00 1.00 O ATOM 139 OD2 ASP A 10 -5.575 9.441 -1.779 1.00 1.00 O ATOM 0 H ASP A 10 -6.246 8.427 1.655 1.00 1.00 H new ATOM 0 HA ASP A 10 -3.512 7.522 1.626 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -3.814 7.979 -0.809 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -5.034 6.912 -0.142 1.00 1.00 H new ATOM 144 N ASN A 11 -2.547 9.790 2.357 1.00 1.00 N ATOM 145 CA ASN A 11 -1.741 11.007 2.557 1.00 1.00 C ATOM 146 C ASN A 11 -0.708 10.833 3.681 1.00 1.00 C ATOM 147 O ASN A 11 -0.846 11.382 4.769 1.00 1.00 O ATOM 148 CB ASN A 11 -2.625 12.259 2.797 1.00 1.00 C ATOM 149 CG ASN A 11 -3.727 12.052 3.828 1.00 1.00 C ATOM 150 OD1 ASN A 11 -4.843 11.488 3.421 1.00 1.00 O flip ATOM 151 ND2 ASN A 11 -3.619 12.384 4.995 1.00 1.00 N flip ATOM 0 H ASN A 11 -2.385 9.079 3.070 1.00 1.00 H new ATOM 0 HA ASN A 11 -1.192 11.170 1.630 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -1.989 13.083 3.121 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -3.078 12.558 1.852 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -2.758 12.822 5.323 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -4.389 12.224 5.644 1.00 1.00 H new ATOM 158 N ALA A 12 0.366 10.089 3.416 1.00 1.00 N ATOM 159 CA ALA A 12 1.442 9.910 4.383 1.00 1.00 C ATOM 160 C ALA A 12 2.756 9.563 3.678 1.00 1.00 C ATOM 161 O ALA A 12 2.849 9.580 2.445 1.00 1.00 O ATOM 162 CB ALA A 12 1.013 8.846 5.405 1.00 1.00 C ATOM 0 H ALA A 12 0.512 9.599 2.533 1.00 1.00 H new ATOM 0 HA ALA A 12 1.628 10.841 4.919 1.00 1.00 H new ATOM 0 HB1 ALA A 12 1.809 8.701 6.135 1.00 1.00 H new ATOM 0 HB2 ALA A 12 0.108 9.176 5.915 1.00 1.00 H new ATOM 0 HB3 ALA A 12 0.817 7.905 4.890 1.00 1.00 H new ATOM 168 N THR A 13 3.777 9.265 4.484 1.00 1.00 N ATOM 169 CA THR A 13 5.091 8.794 4.054 1.00 1.00 C ATOM 170 C THR A 13 4.982 7.633 3.049 1.00 1.00 C ATOM 171 O THR A 13 4.070 6.804 3.156 1.00 1.00 O ATOM 172 CB THR A 13 5.901 8.361 5.290 1.00 1.00 C ATOM 173 OG1 THR A 13 5.168 7.438 6.062 1.00 1.00 O ATOM 174 CG2 THR A 13 6.206 9.529 6.227 1.00 1.00 C ATOM 0 H THR A 13 3.705 9.350 5.498 1.00 1.00 H new ATOM 0 HA THR A 13 5.601 9.612 3.544 1.00 1.00 H new ATOM 0 HB THR A 13 6.825 7.935 4.899 1.00 1.00 H new ATOM 0 HG1 THR A 13 5.697 7.171 6.843 1.00 1.00 H new ATOM 0 HG21 THR A 13 6.779 9.170 7.082 1.00 1.00 H new ATOM 0 HG22 THR A 13 6.785 10.282 5.693 1.00 1.00 H new ATOM 0 HG23 THR A 13 5.272 9.970 6.575 1.00 1.00 H new ATOM 182 N PRO A 14 5.935 7.500 2.103 1.00 1.00 N ATOM 183 CA PRO A 14 5.873 6.471 1.063 1.00 1.00 C ATOM 184 C PRO A 14 6.026 5.042 1.615 1.00 1.00 C ATOM 185 O PRO A 14 5.718 4.081 0.917 1.00 1.00 O ATOM 186 CB PRO A 14 6.958 6.843 0.046 1.00 1.00 C ATOM 187 CG PRO A 14 7.939 7.742 0.801 1.00 1.00 C ATOM 188 CD PRO A 14 7.161 8.279 2.003 1.00 1.00 C ATOM 0 HA PRO A 14 4.889 6.451 0.594 1.00 1.00 H new ATOM 0 HB2 PRO A 14 7.457 5.953 -0.338 1.00 1.00 H new ATOM 0 HB3 PRO A 14 6.530 7.363 -0.811 1.00 1.00 H new ATOM 0 HG2 PRO A 14 8.818 7.182 1.121 1.00 1.00 H new ATOM 0 HG3 PRO A 14 8.293 8.555 0.168 1.00 1.00 H new ATOM 0 HD2 PRO A 14 7.751 8.188 2.915 1.00 1.00 H new ATOM 0 HD3 PRO A 14 6.935 9.338 1.874 1.00 1.00 H new ATOM 196 N GLU A 15 6.430 4.903 2.884 1.00 1.00 N ATOM 197 CA GLU A 15 6.447 3.651 3.643 1.00 1.00 C ATOM 198 C GLU A 15 5.074 3.263 4.229 1.00 1.00 C ATOM 199 O GLU A 15 4.873 2.099 4.567 1.00 1.00 O ATOM 200 CB GLU A 15 7.513 3.756 4.757 1.00 1.00 C ATOM 201 CG GLU A 15 7.147 4.793 5.836 1.00 1.00 C ATOM 202 CD GLU A 15 8.162 4.915 6.983 1.00 1.00 C ATOM 203 OE1 GLU A 15 9.190 5.614 6.785 1.00 1.00 O ATOM 204 OE2 GLU A 15 7.845 4.393 8.075 1.00 1.00 O ATOM 0 H GLU A 15 6.768 5.695 3.431 1.00 1.00 H new ATOM 0 HA GLU A 15 6.700 2.850 2.948 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.640 2.780 5.225 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.472 4.023 4.313 1.00 1.00 H new ATOM 0 HG2 GLU A 15 7.038 5.768 5.361 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.175 4.532 6.256 1.00 1.00 H new ATOM 211 N GLN A 16 4.119 4.201 4.349 1.00 1.00 N ATOM 212 CA GLN A 16 2.823 3.953 4.994 1.00 1.00 C ATOM 213 C GLN A 16 1.817 3.411 3.977 1.00 1.00 C ATOM 214 O GLN A 16 1.232 2.346 4.170 1.00 1.00 O ATOM 215 CB GLN A 16 2.317 5.243 5.663 1.00 1.00 C ATOM 216 CG GLN A 16 1.344 4.996 6.834 1.00 1.00 C ATOM 217 CD GLN A 16 -0.140 5.038 6.463 1.00 1.00 C ATOM 218 OE1 GLN A 16 -0.582 5.778 5.597 1.00 1.00 O ATOM 219 NE2 GLN A 16 -0.969 4.254 7.124 1.00 1.00 N ATOM 0 H GLN A 16 4.227 5.153 4.000 1.00 1.00 H new ATOM 0 HA GLN A 16 2.944 3.196 5.769 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.172 5.812 6.027 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.820 5.859 4.914 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.566 4.023 7.272 1.00 1.00 H new ATOM 0 HG3 GLN A 16 1.531 5.743 7.606 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -0.613 3.631 7.849 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -1.966 4.270 6.910 1.00 1.00 H new ATOM 228 N MET A 17 1.673 4.108 2.843 1.00 1.00 N ATOM 229 CA MET A 17 0.828 3.667 1.731 1.00 1.00 C ATOM 230 C MET A 17 1.250 2.297 1.175 1.00 1.00 C ATOM 231 O MET A 17 0.407 1.556 0.678 1.00 1.00 O ATOM 232 CB MET A 17 0.814 4.747 0.633 1.00 1.00 C ATOM 233 CG MET A 17 -0.620 5.103 0.229 1.00 1.00 C ATOM 234 SD MET A 17 -1.393 3.888 -0.872 1.00 1.00 S ATOM 235 CE MET A 17 -3.131 4.358 -0.698 1.00 1.00 C ATOM 0 H MET A 17 2.142 4.997 2.672 1.00 1.00 H new ATOM 0 HA MET A 17 -0.185 3.533 2.110 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.327 5.640 0.990 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.363 4.391 -0.239 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.227 5.202 1.129 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.618 6.076 -0.263 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.748 3.705 -1.315 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.431 4.262 0.345 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.262 5.391 -1.020 1.00 1.00 H new ATOM 245 N ALA A 18 2.527 1.919 1.338 1.00 1.00 N ATOM 246 CA ALA A 18 3.062 0.603 0.993 1.00 1.00 C ATOM 247 C ALA A 18 2.264 -0.554 1.633 1.00 1.00 C ATOM 248 O ALA A 18 2.081 -1.596 1.004 1.00 1.00 O ATOM 249 CB ALA A 18 4.543 0.570 1.404 1.00 1.00 C ATOM 0 H ALA A 18 3.234 2.544 1.726 1.00 1.00 H new ATOM 0 HA ALA A 18 2.967 0.451 -0.082 1.00 1.00 H new ATOM 0 HB1 ALA A 18 4.967 -0.403 1.157 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.086 1.349 0.869 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.627 0.741 2.477 1.00 1.00 H new ATOM 255 N GLN A 19 1.737 -0.351 2.850 1.00 1.00 N ATOM 256 CA GLN A 19 0.887 -1.309 3.564 1.00 1.00 C ATOM 257 C GLN A 19 -0.475 -1.478 2.870 1.00 1.00 C ATOM 258 O GLN A 19 -0.866 -2.594 2.526 1.00 1.00 O ATOM 259 CB GLN A 19 0.728 -0.841 5.027 1.00 1.00 C ATOM 260 CG GLN A 19 1.289 -1.834 6.056 1.00 1.00 C ATOM 261 CD GLN A 19 0.190 -2.711 6.647 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.039 -3.834 6.227 1.00 1.00 O ATOM 263 NE2 GLN A 19 -0.529 -2.208 7.635 1.00 1.00 N ATOM 0 H GLN A 19 1.896 0.508 3.377 1.00 1.00 H new ATOM 0 HA GLN A 19 1.361 -2.290 3.553 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.231 0.118 5.149 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.329 -0.675 5.234 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.042 -2.463 5.582 1.00 1.00 H new ATOM 0 HG3 GLN A 19 1.788 -1.287 6.856 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.333 -1.269 7.982 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -1.280 -2.759 8.051 1.00 1.00 H new ATOM 272 N TYR A 20 -1.176 -0.363 2.628 1.00 1.00 N ATOM 273 CA TYR A 20 -2.437 -0.338 1.882 1.00 1.00 C ATOM 274 C TYR A 20 -2.274 -0.932 0.481 1.00 1.00 C ATOM 275 O TYR A 20 -3.068 -1.778 0.087 1.00 1.00 O ATOM 276 CB TYR A 20 -2.981 1.098 1.797 1.00 1.00 C ATOM 277 CG TYR A 20 -4.049 1.414 2.825 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.386 1.050 2.563 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.720 2.058 4.033 1.00 1.00 C ATOM 280 CE1 TYR A 20 -6.393 1.326 3.505 1.00 1.00 C ATOM 281 CE2 TYR A 20 -4.723 2.324 4.988 1.00 1.00 C ATOM 282 CZ TYR A 20 -6.061 1.948 4.729 1.00 1.00 C ATOM 283 OH TYR A 20 -7.031 2.147 5.665 1.00 1.00 O ATOM 0 H TYR A 20 -0.878 0.558 2.950 1.00 1.00 H new ATOM 0 HA TYR A 20 -3.154 -0.956 2.422 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.154 1.797 1.921 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.391 1.262 0.800 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.638 0.557 1.635 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.698 2.349 4.228 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -7.419 1.063 3.293 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -4.469 2.814 5.916 1.00 1.00 H new ATOM 0 HH TYR A 20 -6.642 2.585 6.451 1.00 1.00 H new ATOM 293 N ALA A 21 -1.244 -0.515 -0.265 1.00 1.00 N ATOM 294 CA ALA A 21 -0.965 -1.005 -1.613 1.00 1.00 C ATOM 295 C ALA A 21 -0.789 -2.534 -1.641 1.00 1.00 C ATOM 296 O ALA A 21 -1.362 -3.211 -2.500 1.00 1.00 O ATOM 297 CB ALA A 21 0.280 -0.288 -2.155 1.00 1.00 C ATOM 0 H ALA A 21 -0.574 0.182 0.059 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.818 -0.783 -2.254 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.497 -0.647 -3.161 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.097 0.786 -2.184 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.130 -0.494 -1.505 1.00 1.00 H new ATOM 303 N ALA A 22 -0.031 -3.077 -0.676 1.00 1.00 N ATOM 304 CA ALA A 22 0.096 -4.512 -0.466 1.00 1.00 C ATOM 305 C ALA A 22 -1.264 -5.163 -0.211 1.00 1.00 C ATOM 306 O ALA A 22 -1.621 -6.069 -0.961 1.00 1.00 O ATOM 307 CB ALA A 22 1.085 -4.796 0.668 1.00 1.00 C ATOM 0 H ALA A 22 0.513 -2.520 -0.017 1.00 1.00 H new ATOM 0 HA ALA A 22 0.491 -4.960 -1.378 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.171 -5.873 0.815 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.062 -4.386 0.410 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.728 -4.332 1.587 1.00 1.00 H new ATOM 313 N GLU A 23 -2.028 -4.714 0.800 1.00 1.00 N ATOM 314 CA GLU A 23 -3.379 -5.229 1.073 1.00 1.00 C ATOM 315 C GLU A 23 -4.265 -5.196 -0.180 1.00 1.00 C ATOM 316 O GLU A 23 -4.870 -6.215 -0.507 1.00 1.00 O ATOM 317 CB GLU A 23 -4.026 -4.507 2.269 1.00 1.00 C ATOM 318 CG GLU A 23 -5.352 -5.171 2.710 1.00 1.00 C ATOM 319 CD GLU A 23 -6.628 -4.393 2.350 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.618 -3.673 1.327 1.00 1.00 O ATOM 321 OE2 GLU A 23 -7.638 -4.575 3.075 1.00 1.00 O ATOM 0 H GLU A 23 -1.727 -3.986 1.448 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.280 -6.278 1.354 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.329 -4.501 3.107 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.214 -3.467 2.004 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.411 -6.162 2.259 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.326 -5.314 3.790 1.00 1.00 H new ATOM 328 N LEU A 24 -4.252 -4.092 -0.938 1.00 1.00 N ATOM 329 CA LEU A 24 -4.999 -3.915 -2.184 1.00 1.00 C ATOM 330 C LEU A 24 -4.676 -5.009 -3.208 1.00 1.00 C ATOM 331 O LEU A 24 -5.599 -5.645 -3.719 1.00 1.00 O ATOM 332 CB LEU A 24 -4.748 -2.499 -2.739 1.00 1.00 C ATOM 333 CG LEU A 24 -5.883 -1.979 -3.641 1.00 1.00 C ATOM 334 CD1 LEU A 24 -5.816 -0.456 -3.776 1.00 1.00 C ATOM 335 CD2 LEU A 24 -5.843 -2.552 -5.060 1.00 1.00 C ATOM 0 H LEU A 24 -3.701 -3.270 -0.689 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.063 -4.016 -1.971 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.613 -1.810 -1.905 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.817 -2.500 -3.305 1.00 1.00 H new ATOM 0 HG LEU A 24 -6.802 -2.302 -3.152 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -6.627 -0.112 -4.417 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -5.913 0.001 -2.791 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.860 -0.171 -4.216 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.670 -2.144 -5.641 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -4.899 -2.283 -5.534 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.931 -3.638 -5.017 1.00 1.00 H new ATOM 347 N ARG A 25 -3.388 -5.280 -3.479 1.00 1.00 N ATOM 348 CA ARG A 25 -2.962 -6.392 -4.352 1.00 1.00 C ATOM 349 C ARG A 25 -3.650 -7.710 -3.973 1.00 1.00 C ATOM 350 O ARG A 25 -4.061 -8.469 -4.849 1.00 1.00 O ATOM 351 CB ARG A 25 -1.425 -6.516 -4.339 1.00 1.00 C ATOM 352 CG ARG A 25 -0.932 -7.863 -4.902 1.00 1.00 C ATOM 353 CD ARG A 25 0.595 -7.936 -5.035 1.00 1.00 C ATOM 354 NE ARG A 25 0.998 -8.173 -6.436 1.00 1.00 N ATOM 355 CZ ARG A 25 1.126 -7.258 -7.393 1.00 1.00 C ATOM 356 NH1 ARG A 25 0.933 -5.981 -7.158 1.00 1.00 N ATOM 357 NH2 ARG A 25 1.453 -7.612 -8.613 1.00 1.00 N ATOM 0 H ARG A 25 -2.612 -4.736 -3.101 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.275 -6.168 -5.372 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -0.994 -5.703 -4.924 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.064 -6.400 -3.317 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.273 -8.669 -4.252 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.384 -8.029 -5.880 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.039 -7.006 -4.678 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.980 -8.736 -4.403 1.00 1.00 H new ATOM 0 HE ARG A 25 1.199 -9.138 -6.697 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.678 -5.668 -6.221 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.038 -5.302 -7.912 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.611 -8.595 -8.834 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.549 -6.904 -9.341 1.00 1.00 H new ATOM 371 N ARG A 26 -3.769 -7.986 -2.670 1.00 1.00 N ATOM 372 CA ARG A 26 -4.430 -9.191 -2.142 1.00 1.00 C ATOM 373 C ARG A 26 -5.948 -9.078 -2.289 1.00 1.00 C ATOM 374 O ARG A 26 -6.591 -10.024 -2.745 1.00 1.00 O ATOM 375 CB ARG A 26 -4.037 -9.471 -0.676 1.00 1.00 C ATOM 376 CG ARG A 26 -2.672 -8.891 -0.280 1.00 1.00 C ATOM 377 CD ARG A 26 -2.070 -9.503 0.978 1.00 1.00 C ATOM 378 NE ARG A 26 -1.271 -10.690 0.641 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.762 -11.563 1.496 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.983 -11.461 2.786 1.00 1.00 N ATOM 381 NH2 ARG A 26 -0.033 -12.559 1.051 1.00 1.00 N ATOM 0 H ARG A 26 -3.405 -7.373 -1.941 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.085 -10.039 -2.733 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -4.802 -9.057 -0.019 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.025 -10.549 -0.512 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -1.977 -9.033 -1.107 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.776 -7.816 -0.132 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.444 -8.768 1.484 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.864 -9.777 1.672 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.091 -10.857 -0.349 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.556 -10.698 3.146 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -0.581 -12.144 3.428 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.139 -12.658 0.051 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.362 -13.234 1.706 1.00 1.00 H new ATOM 395 N TYR A 27 -6.496 -7.904 -1.960 1.00 1.00 N ATOM 396 CA TYR A 27 -7.901 -7.543 -2.103 1.00 1.00 C ATOM 397 C TYR A 27 -8.382 -7.814 -3.527 1.00 1.00 C ATOM 398 O TYR A 27 -9.383 -8.493 -3.676 1.00 1.00 O ATOM 399 CB TYR A 27 -8.140 -6.078 -1.700 1.00 1.00 C ATOM 400 CG TYR A 27 -9.501 -5.790 -1.082 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.701 -6.187 -1.709 1.00 1.00 C ATOM 402 CD2 TYR A 27 -9.562 -5.091 0.139 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.944 -5.883 -1.122 1.00 1.00 C ATOM 404 CE2 TYR A 27 -10.797 -4.777 0.728 1.00 1.00 C ATOM 405 CZ TYR A 27 -11.996 -5.158 0.088 1.00 1.00 C ATOM 406 OH TYR A 27 -13.195 -4.793 0.616 1.00 1.00 O ATOM 0 H TYR A 27 -5.939 -7.145 -1.567 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.485 -8.167 -1.426 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.367 -5.782 -0.991 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.020 -5.451 -2.583 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.666 -6.727 -2.644 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -8.647 -4.793 0.629 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -12.859 -6.205 -1.598 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -10.830 -4.246 1.668 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.049 -4.301 1.451 1.00 1.00 H new ATOM 416 N ILE A 28 -7.653 -7.366 -4.559 1.00 1.00 N ATOM 417 CA ILE A 28 -7.947 -7.612 -5.981 1.00 1.00 C ATOM 418 C ILE A 28 -8.273 -9.082 -6.249 1.00 1.00 C ATOM 419 O ILE A 28 -9.325 -9.391 -6.811 1.00 1.00 O ATOM 420 CB ILE A 28 -6.776 -7.109 -6.859 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.912 -5.584 -7.018 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.709 -7.826 -8.224 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.673 -4.919 -7.629 1.00 1.00 C ATOM 0 H ILE A 28 -6.813 -6.803 -4.424 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.840 -7.048 -6.249 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.834 -7.345 -6.365 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.777 -5.368 -7.645 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.108 -5.141 -6.041 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.870 -7.435 -8.800 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.574 -8.896 -8.067 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.636 -7.654 -8.771 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.840 -3.845 -7.711 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.809 -5.104 -6.991 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.488 -5.334 -8.620 1.00 1.00 H new ATOM 435 N ASN A 29 -7.376 -9.982 -5.829 1.00 1.00 N ATOM 436 CA ASN A 29 -7.559 -11.420 -5.972 1.00 1.00 C ATOM 437 C ASN A 29 -8.821 -11.885 -5.220 1.00 1.00 C ATOM 438 O ASN A 29 -9.662 -12.581 -5.788 1.00 1.00 O ATOM 439 CB ASN A 29 -6.271 -12.108 -5.484 1.00 1.00 C ATOM 440 CG ASN A 29 -6.189 -13.557 -5.930 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.351 -13.874 -7.096 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.865 -14.470 -5.037 1.00 1.00 N ATOM 0 H ASN A 29 -6.498 -9.725 -5.378 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.724 -11.695 -7.014 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.405 -11.564 -5.862 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.227 -12.062 -4.396 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.750 -15.443 -5.321 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.730 -14.204 -4.062 1.00 1.00 H new ATOM 449 N MET A 30 -8.988 -11.419 -3.976 1.00 1.00 N ATOM 450 CA MET A 30 -10.164 -11.632 -3.118 1.00 1.00 C ATOM 451 C MET A 30 -11.471 -10.974 -3.610 1.00 1.00 C ATOM 452 O MET A 30 -12.545 -11.305 -3.115 1.00 1.00 O ATOM 453 CB MET A 30 -9.811 -11.148 -1.699 1.00 1.00 C ATOM 454 CG MET A 30 -9.311 -12.312 -0.839 1.00 1.00 C ATOM 455 SD MET A 30 -10.630 -13.321 -0.103 1.00 1.00 S ATOM 456 CE MET A 30 -11.200 -12.165 1.174 1.00 1.00 C ATOM 0 H MET A 30 -8.273 -10.855 -3.517 1.00 1.00 H new ATOM 0 HA MET A 30 -10.383 -12.699 -3.141 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.045 -10.374 -1.753 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.688 -10.697 -1.235 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.677 -12.954 -1.451 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.685 -11.915 -0.040 1.00 1.00 H new ATOM 0 HE1 MET A 30 -11.819 -12.697 1.896 1.00 1.00 H new ATOM 0 HE2 MET A 30 -10.339 -11.732 1.683 1.00 1.00 H new ATOM 0 HE3 MET A 30 -11.785 -11.370 0.711 1.00 1.00 H new ATOM 466 N LEU A 31 -11.393 -10.088 -4.603 1.00 1.00 N ATOM 467 CA LEU A 31 -12.498 -9.396 -5.266 1.00 1.00 C ATOM 468 C LEU A 31 -12.749 -9.992 -6.664 1.00 1.00 C ATOM 469 O LEU A 31 -13.759 -9.677 -7.290 1.00 1.00 O ATOM 470 CB LEU A 31 -12.172 -7.879 -5.240 1.00 1.00 C ATOM 471 CG LEU A 31 -12.557 -7.027 -6.455 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.062 -6.761 -6.589 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.816 -5.695 -6.405 1.00 1.00 C ATOM 0 H LEU A 31 -10.491 -9.816 -4.993 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.447 -9.535 -4.748 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.661 -7.450 -4.366 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.098 -7.773 -5.088 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.268 -7.609 -7.330 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.246 -6.152 -7.474 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.592 -7.709 -6.684 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.418 -6.233 -5.704 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.092 -5.092 -7.270 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.084 -5.164 -5.492 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.741 -5.876 -6.417 1.00 1.00 H new ATOM 485 N THR A 32 -11.851 -10.862 -7.155 1.00 1.00 N ATOM 486 CA THR A 32 -11.901 -11.461 -8.499 1.00 1.00 C ATOM 487 C THR A 32 -11.887 -10.387 -9.608 1.00 1.00 C ATOM 488 O THR A 32 -12.305 -10.635 -10.740 1.00 1.00 O ATOM 489 CB THR A 32 -13.070 -12.476 -8.564 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.960 -13.375 -7.476 1.00 1.00 O ATOM 491 CG2 THR A 32 -13.093 -13.365 -9.809 1.00 1.00 C ATOM 0 H THR A 32 -11.047 -11.177 -6.612 1.00 1.00 H new ATOM 0 HA THR A 32 -10.993 -12.032 -8.694 1.00 1.00 H new ATOM 0 HB THR A 32 -13.969 -11.859 -8.560 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.697 -14.020 -7.509 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.948 -14.039 -9.759 1.00 1.00 H new ATOM 0 HG22 THR A 32 -13.174 -12.742 -10.700 1.00 1.00 H new ATOM 0 HG23 THR A 32 -12.173 -13.948 -9.857 1.00 1.00 H new ATOM 499 N ARG A 33 -11.388 -9.178 -9.297 1.00 1.00 N ATOM 500 CA ARG A 33 -11.379 -8.029 -10.207 1.00 1.00 C ATOM 501 C ARG A 33 -10.176 -7.119 -9.927 1.00 1.00 C ATOM 502 O ARG A 33 -9.968 -6.750 -8.770 1.00 1.00 O ATOM 503 CB ARG A 33 -12.710 -7.257 -10.079 1.00 1.00 C ATOM 504 CG ARG A 33 -13.221 -6.742 -11.432 1.00 1.00 C ATOM 505 CD ARG A 33 -12.804 -5.295 -11.750 1.00 1.00 C ATOM 506 NE ARG A 33 -13.696 -4.306 -11.111 1.00 1.00 N ATOM 507 CZ ARG A 33 -14.970 -4.068 -11.415 1.00 1.00 C ATOM 508 NH1 ARG A 33 -15.590 -4.710 -12.380 1.00 1.00 N ATOM 509 NH2 ARG A 33 -15.661 -3.182 -10.737 1.00 1.00 N ATOM 0 H ARG A 33 -10.973 -8.973 -8.388 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.282 -8.387 -11.232 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -13.463 -7.907 -9.633 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -12.574 -6.415 -9.401 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -12.852 -7.397 -12.221 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -14.309 -6.807 -11.446 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -11.781 -5.131 -11.413 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -12.812 -5.145 -12.830 1.00 1.00 H new ATOM 0 HE ARG A 33 -13.294 -3.747 -10.358 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -15.094 -5.416 -12.923 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -16.567 -4.502 -12.585 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -15.222 -2.670 -9.971 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -16.637 -3.005 -10.976 1.00 1.00 H new ATOM 523 N PRO A 34 -9.401 -6.715 -10.954 1.00 1.00 N ATOM 524 CA PRO A 34 -8.283 -5.789 -10.808 1.00 1.00 C ATOM 525 C PRO A 34 -8.785 -4.358 -10.557 1.00 1.00 C ATOM 526 O PRO A 34 -8.725 -3.496 -11.432 1.00 1.00 O ATOM 527 CB PRO A 34 -7.438 -5.970 -12.075 1.00 1.00 C ATOM 528 CG PRO A 34 -8.427 -6.452 -13.137 1.00 1.00 C ATOM 529 CD PRO A 34 -9.573 -7.089 -12.351 1.00 1.00 C ATOM 0 HA PRO A 34 -7.663 -5.993 -9.935 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -6.964 -5.034 -12.371 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.640 -6.696 -11.918 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -8.782 -5.624 -13.751 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -7.963 -7.172 -13.811 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -10.536 -6.742 -12.726 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -9.560 -8.173 -12.463 1.00 1.00 H new ATOM 537 N ARG A 35 -9.313 -4.107 -9.348 1.00 1.00 N ATOM 538 CA ARG A 35 -9.708 -2.769 -8.899 1.00 1.00 C ATOM 539 C ARG A 35 -8.528 -1.804 -8.985 1.00 1.00 C ATOM 540 O ARG A 35 -7.442 -2.082 -8.487 1.00 1.00 O ATOM 541 CB ARG A 35 -10.252 -2.757 -7.456 1.00 1.00 C ATOM 542 CG ARG A 35 -11.723 -2.305 -7.402 1.00 1.00 C ATOM 543 CD ARG A 35 -12.066 -1.748 -6.016 1.00 1.00 C ATOM 544 NE ARG A 35 -13.523 -1.714 -5.777 1.00 1.00 N ATOM 545 CZ ARG A 35 -14.140 -1.116 -4.765 1.00 1.00 C ATOM 546 NH1 ARG A 35 -13.458 -0.432 -3.871 1.00 1.00 N ATOM 547 NH2 ARG A 35 -15.450 -1.196 -4.635 1.00 1.00 N ATOM 0 H ARG A 35 -9.477 -4.835 -8.652 1.00 1.00 H new ATOM 0 HA ARG A 35 -10.510 -2.451 -9.565 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -10.162 -3.754 -7.026 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -9.644 -2.090 -6.844 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -11.903 -1.543 -8.161 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -12.376 -3.146 -7.634 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -11.588 -2.360 -5.251 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -11.659 -0.741 -5.919 1.00 1.00 H new ATOM 0 HE ARG A 35 -14.112 -2.197 -6.455 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -12.444 -0.357 -3.951 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -13.944 0.023 -3.098 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -15.999 -1.721 -5.316 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -15.914 -0.733 -3.854 1.00 1.00 H new ATOM 561 N TYR A 36 -8.805 -0.639 -9.562 1.00 1.00 N ATOM 562 CA TYR A 36 -7.858 0.460 -9.697 1.00 1.00 C ATOM 563 C TYR A 36 -8.001 1.464 -8.544 1.00 1.00 C ATOM 564 O TYR A 36 -7.050 1.774 -7.846 1.00 1.00 O ATOM 565 CB TYR A 36 -8.075 1.123 -11.069 1.00 1.00 C ATOM 566 CG TYR A 36 -6.894 1.009 -12.011 1.00 1.00 C ATOM 567 CD1 TYR A 36 -5.628 1.485 -11.612 1.00 1.00 C ATOM 568 CD2 TYR A 36 -7.067 0.458 -13.296 1.00 1.00 C ATOM 569 CE1 TYR A 36 -4.543 1.441 -12.507 1.00 1.00 C ATOM 570 CE2 TYR A 36 -5.988 0.420 -14.197 1.00 1.00 C ATOM 571 CZ TYR A 36 -4.730 0.929 -13.812 1.00 1.00 C ATOM 572 OH TYR A 36 -3.712 0.958 -14.716 1.00 1.00 O ATOM 0 H TYR A 36 -9.721 -0.429 -9.959 1.00 1.00 H new ATOM 0 HA TYR A 36 -6.838 0.079 -9.642 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -8.947 0.673 -11.543 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -8.303 2.178 -10.917 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -5.491 1.884 -10.618 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -8.029 0.064 -13.589 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -3.571 1.797 -12.198 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -6.122 0.001 -15.183 1.00 1.00 H new ATOM 0 HH TYR A 36 -4.014 0.565 -15.561 1.00 1.00 H new HETATM 582 N NH2 A 37 -9.189 1.996 -8.300 1.00 1.00 N TER 585 NH2 A 37