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+ -101:sc= 0.132 (180deg=0) 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) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0426 USER MOD Single : A 16 GLN : amide:sc= -0.0957 K(o=-0.096,f=-0.97) USER MOD Single : A 17 MET CE :methyl -174:sc= 0 (180deg=-0.0907) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.27) 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=-0.031) USER MOD Single : A 30 MET CE :methyl -128:sc=-0.00367 (180deg=-0.233) 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 -9.514 4.950 21.443 1.00 1.00 N ATOM 2 CA ALA A 1 -8.511 5.559 20.540 1.00 1.00 C ATOM 3 C ALA A 1 -7.549 6.437 21.347 1.00 1.00 C ATOM 4 O ALA A 1 -7.942 6.862 22.433 1.00 1.00 O ATOM 5 CB ALA A 1 -9.210 6.351 19.427 1.00 1.00 C ATOM 0 H1 ALA A 1 -9.249 3.964 21.642 1.00 1.00 H new ATOM 0 H2 ALA A 1 -9.549 5.485 22.334 1.00 1.00 H new ATOM 0 H3 ALA A 1 -10.449 4.972 20.988 1.00 1.00 H new ATOM 0 HA ALA A 1 -7.925 4.773 20.063 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -8.461 6.794 18.770 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -9.849 5.682 18.850 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -9.817 7.141 19.869 1.00 1.00 H new ATOM 13 N PRO A 2 -6.302 6.654 20.877 1.00 1.00 N ATOM 14 CA PRO A 2 -5.314 7.470 21.576 1.00 1.00 C ATOM 15 C PRO A 2 -5.670 8.962 21.477 1.00 1.00 C ATOM 16 O PRO A 2 -6.379 9.486 22.331 1.00 1.00 O ATOM 17 CB PRO A 2 -3.956 7.083 20.962 1.00 1.00 C ATOM 18 CG PRO A 2 -4.278 6.522 19.575 1.00 1.00 C ATOM 19 CD PRO A 2 -5.753 6.118 19.634 1.00 1.00 C ATOM 0 HA PRO A 2 -5.284 7.287 22.650 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -3.297 7.948 20.892 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.445 6.342 21.576 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -4.105 7.268 18.799 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -3.645 5.666 19.340 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -6.294 6.512 18.774 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -5.856 5.033 19.605 1.00 1.00 H new ATOM 27 N LEU A 3 -5.188 9.640 20.434 1.00 1.00 N ATOM 28 CA LEU A 3 -5.460 11.031 20.105 1.00 1.00 C ATOM 29 C LEU A 3 -5.078 11.237 18.638 1.00 1.00 C ATOM 30 O LEU A 3 -4.004 10.805 18.212 1.00 1.00 O ATOM 31 CB LEU A 3 -4.722 11.997 21.063 1.00 1.00 C ATOM 32 CG LEU A 3 -3.176 12.068 20.992 1.00 1.00 C ATOM 33 CD1 LEU A 3 -2.682 13.244 21.838 1.00 1.00 C ATOM 34 CD2 LEU A 3 -2.490 10.790 21.489 1.00 1.00 C ATOM 0 H LEU A 3 -4.561 9.202 19.759 1.00 1.00 H new ATOM 0 HA LEU A 3 -6.518 11.259 20.237 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -5.109 13.000 20.885 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -4.995 11.726 22.083 1.00 1.00 H new ATOM 0 HG LEU A 3 -2.917 12.194 19.941 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -1.594 13.296 21.789 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -3.107 14.172 21.455 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -2.993 13.103 22.873 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -1.409 10.904 21.413 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -2.764 10.611 22.529 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -2.809 9.945 20.879 1.00 1.00 H new ATOM 46 N GLU A 4 -5.966 11.855 17.864 1.00 1.00 N ATOM 47 CA GLU A 4 -5.712 12.216 16.474 1.00 1.00 C ATOM 48 C GLU A 4 -6.444 13.526 16.134 1.00 1.00 C ATOM 49 O GLU A 4 -7.425 13.859 16.803 1.00 1.00 O ATOM 50 CB GLU A 4 -6.118 11.056 15.539 1.00 1.00 C ATOM 51 CG GLU A 4 -7.610 10.684 15.584 1.00 1.00 C ATOM 52 CD GLU A 4 -7.987 9.759 14.420 1.00 1.00 C ATOM 53 OE1 GLU A 4 -7.934 10.251 13.268 1.00 1.00 O ATOM 54 OE2 GLU A 4 -8.317 8.582 14.695 1.00 1.00 O ATOM 0 H GLU A 4 -6.895 12.122 18.190 1.00 1.00 H new ATOM 0 HA GLU A 4 -4.646 12.388 16.326 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -5.855 11.324 14.516 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -5.530 10.176 15.799 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -7.836 10.193 16.530 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -8.215 11.590 15.542 1.00 1.00 H new ATOM 61 N PRO A 5 -6.007 14.265 15.095 1.00 1.00 N ATOM 62 CA PRO A 5 -6.710 15.451 14.607 1.00 1.00 C ATOM 63 C PRO A 5 -7.974 15.132 13.784 1.00 1.00 C ATOM 64 O PRO A 5 -8.633 16.061 13.330 1.00 1.00 O ATOM 65 CB PRO A 5 -5.673 16.233 13.795 1.00 1.00 C ATOM 66 CG PRO A 5 -4.610 15.212 13.387 1.00 1.00 C ATOM 67 CD PRO A 5 -4.797 14.020 14.323 1.00 1.00 C ATOM 0 HA PRO A 5 -7.097 16.032 15.444 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -6.129 16.695 12.919 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -5.237 17.037 14.388 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -4.733 14.914 12.346 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -3.608 15.631 13.483 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -4.884 13.094 13.754 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -3.936 13.909 14.982 1.00 1.00 H new ATOM 75 N GLU A 6 -8.309 13.844 13.610 1.00 1.00 N ATOM 76 CA GLU A 6 -9.473 13.317 12.890 1.00 1.00 C ATOM 77 C GLU A 6 -9.455 13.647 11.388 1.00 1.00 C ATOM 78 O GLU A 6 -9.970 14.672 10.932 1.00 1.00 O ATOM 79 CB GLU A 6 -10.781 13.714 13.597 1.00 1.00 C ATOM 80 CG GLU A 6 -11.946 12.782 13.219 1.00 1.00 C ATOM 81 CD GLU A 6 -12.787 12.394 14.445 1.00 1.00 C ATOM 82 OE1 GLU A 6 -12.261 11.622 15.279 1.00 1.00 O ATOM 83 OE2 GLU A 6 -13.949 12.854 14.540 1.00 1.00 O ATOM 0 H GLU A 6 -7.734 13.095 13.995 1.00 1.00 H new ATOM 0 HA GLU A 6 -9.415 12.229 12.924 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -10.632 13.689 14.676 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -11.038 14.740 13.335 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -12.582 13.275 12.483 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -11.553 11.881 12.748 1.00 1.00 H new ATOM 90 N TYR A 7 -8.835 12.757 10.604 1.00 1.00 N ATOM 91 CA TYR A 7 -8.599 12.996 9.178 1.00 1.00 C ATOM 92 C TYR A 7 -8.759 11.701 8.357 1.00 1.00 C ATOM 93 O TYR A 7 -7.764 11.103 7.943 1.00 1.00 O ATOM 94 CB TYR A 7 -7.232 13.691 9.009 1.00 1.00 C ATOM 95 CG TYR A 7 -7.182 14.697 7.874 1.00 1.00 C ATOM 96 CD1 TYR A 7 -7.348 14.282 6.538 1.00 1.00 C ATOM 97 CD2 TYR A 7 -6.976 16.061 8.164 1.00 1.00 C ATOM 98 CE1 TYR A 7 -7.305 15.228 5.494 1.00 1.00 C ATOM 99 CE2 TYR A 7 -6.918 17.010 7.125 1.00 1.00 C ATOM 100 CZ TYR A 7 -7.085 16.592 5.786 1.00 1.00 C ATOM 101 OH TYR A 7 -7.028 17.501 4.774 1.00 1.00 O ATOM 0 H TYR A 7 -8.486 11.859 10.938 1.00 1.00 H new ATOM 0 HA TYR A 7 -9.355 13.669 8.775 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -6.977 14.197 9.940 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -6.469 12.931 8.840 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -7.508 13.238 6.313 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -6.862 16.380 9.189 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -7.440 14.910 4.471 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -6.747 18.052 7.351 1.00 1.00 H new ATOM 0 HH TYR A 7 -6.872 18.394 5.145 1.00 1.00 H new ATOM 111 N PRO A 8 -10.003 11.232 8.127 1.00 1.00 N ATOM 112 CA PRO A 8 -10.243 10.037 7.330 1.00 1.00 C ATOM 113 C PRO A 8 -9.979 10.309 5.844 1.00 1.00 C ATOM 114 O PRO A 8 -10.281 11.384 5.324 1.00 1.00 O ATOM 115 CB PRO A 8 -11.696 9.643 7.596 1.00 1.00 C ATOM 116 CG PRO A 8 -12.381 10.925 8.076 1.00 1.00 C ATOM 117 CD PRO A 8 -11.256 11.864 8.516 1.00 1.00 C ATOM 0 HA PRO A 8 -9.569 9.224 7.602 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -12.171 9.258 6.693 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -11.759 8.858 8.349 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -12.974 11.373 7.278 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -13.062 10.718 8.902 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -11.360 12.840 8.042 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -11.288 12.028 9.593 1.00 1.00 H new ATOM 125 N GLY A 9 -9.425 9.310 5.159 1.00 1.00 N ATOM 126 CA GLY A 9 -8.986 9.396 3.772 1.00 1.00 C ATOM 127 C GLY A 9 -7.928 8.336 3.483 1.00 1.00 C ATOM 128 O GLY A 9 -7.696 7.452 4.308 1.00 1.00 O ATOM 0 H GLY A 9 -9.265 8.390 5.570 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -9.838 9.260 3.105 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -8.580 10.388 3.573 1.00 1.00 H new ATOM 132 N ASP A 10 -7.300 8.430 2.307 1.00 1.00 N ATOM 133 CA ASP A 10 -6.241 7.514 1.879 1.00 1.00 C ATOM 134 C ASP A 10 -5.472 8.100 0.683 1.00 1.00 C ATOM 135 O ASP A 10 -5.771 7.796 -0.471 1.00 1.00 O ATOM 136 CB ASP A 10 -6.828 6.126 1.545 1.00 1.00 C ATOM 137 CG ASP A 10 -5.734 5.060 1.618 1.00 1.00 C ATOM 138 OD1 ASP A 10 -5.073 5.009 2.680 1.00 1.00 O ATOM 139 OD2 ASP A 10 -5.545 4.339 0.613 1.00 1.00 O ATOM 0 H ASP A 10 -7.516 9.152 1.619 1.00 1.00 H new ATOM 0 HA ASP A 10 -5.535 7.388 2.700 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -7.629 5.884 2.243 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -7.268 6.139 0.548 1.00 1.00 H new ATOM 144 N ASN A 11 -4.525 9.011 0.942 1.00 1.00 N ATOM 145 CA ASN A 11 -3.722 9.651 -0.102 1.00 1.00 C ATOM 146 C ASN A 11 -2.552 10.421 0.524 1.00 1.00 C ATOM 147 O ASN A 11 -2.733 11.513 1.066 1.00 1.00 O ATOM 148 CB ASN A 11 -4.593 10.581 -0.979 1.00 1.00 C ATOM 149 CG ASN A 11 -4.125 10.571 -2.425 1.00 1.00 C ATOM 150 OD1 ASN A 11 -4.307 9.614 -3.157 1.00 1.00 O ATOM 151 ND2 ASN A 11 -3.515 11.638 -2.893 1.00 1.00 N ATOM 0 H ASN A 11 -4.295 9.324 1.885 1.00 1.00 H new ATOM 0 HA ASN A 11 -3.315 8.874 -0.749 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -5.634 10.262 -0.929 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -4.552 11.598 -0.588 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -3.198 11.660 -3.862 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -3.359 12.443 -2.287 1.00 1.00 H new ATOM 158 N ALA A 12 -1.354 9.840 0.491 1.00 1.00 N ATOM 159 CA ALA A 12 -0.141 10.472 0.993 1.00 1.00 C ATOM 160 C ALA A 12 1.088 9.751 0.430 1.00 1.00 C ATOM 161 O ALA A 12 0.980 8.857 -0.412 1.00 1.00 O ATOM 162 CB ALA A 12 -0.185 10.516 2.538 1.00 1.00 C ATOM 0 H ALA A 12 -1.199 8.907 0.110 1.00 1.00 H new ATOM 0 HA ALA A 12 -0.072 11.506 0.654 1.00 1.00 H new ATOM 0 HB1 ALA A 12 0.722 10.989 2.915 1.00 1.00 H new ATOM 0 HB2 ALA A 12 -1.054 11.089 2.861 1.00 1.00 H new ATOM 0 HB3 ALA A 12 -0.254 9.501 2.929 1.00 1.00 H new ATOM 168 N THR A 13 2.258 10.174 0.904 1.00 1.00 N ATOM 169 CA THR A 13 3.561 9.569 0.660 1.00 1.00 C ATOM 170 C THR A 13 3.535 8.030 0.742 1.00 1.00 C ATOM 171 O THR A 13 2.796 7.462 1.557 1.00 1.00 O ATOM 172 CB THR A 13 4.544 10.124 1.702 1.00 1.00 C ATOM 173 OG1 THR A 13 4.017 9.928 3.001 1.00 1.00 O ATOM 174 CG2 THR A 13 4.784 11.626 1.547 1.00 1.00 C ATOM 0 H THR A 13 2.323 10.997 1.504 1.00 1.00 H new ATOM 0 HA THR A 13 3.867 9.820 -0.356 1.00 1.00 H new ATOM 0 HB THR A 13 5.484 9.593 1.550 1.00 1.00 H new ATOM 0 HG1 THR A 13 4.645 10.281 3.665 1.00 1.00 H new ATOM 0 HG21 THR A 13 5.486 11.963 2.309 1.00 1.00 H new ATOM 0 HG22 THR A 13 5.197 11.828 0.559 1.00 1.00 H new ATOM 0 HG23 THR A 13 3.840 12.159 1.662 1.00 1.00 H new ATOM 182 N PRO A 14 4.413 7.329 -0.005 1.00 1.00 N ATOM 183 CA PRO A 14 4.429 5.868 -0.041 1.00 1.00 C ATOM 184 C PRO A 14 4.843 5.228 1.292 1.00 1.00 C ATOM 185 O PRO A 14 4.692 4.022 1.453 1.00 1.00 O ATOM 186 CB PRO A 14 5.358 5.482 -1.196 1.00 1.00 C ATOM 187 CG PRO A 14 6.242 6.706 -1.435 1.00 1.00 C ATOM 188 CD PRO A 14 5.515 7.881 -0.782 1.00 1.00 C ATOM 0 HA PRO A 14 3.422 5.483 -0.202 1.00 1.00 H new ATOM 0 HB2 PRO A 14 5.958 4.608 -0.942 1.00 1.00 H new ATOM 0 HB3 PRO A 14 4.788 5.229 -2.090 1.00 1.00 H new ATOM 0 HG2 PRO A 14 7.230 6.566 -0.997 1.00 1.00 H new ATOM 0 HG3 PRO A 14 6.388 6.880 -2.501 1.00 1.00 H new ATOM 0 HD2 PRO A 14 6.193 8.444 -0.141 1.00 1.00 H new ATOM 0 HD3 PRO A 14 5.144 8.572 -1.539 1.00 1.00 H new ATOM 196 N GLU A 15 5.266 6.039 2.271 1.00 1.00 N ATOM 197 CA GLU A 15 5.636 5.658 3.638 1.00 1.00 C ATOM 198 C GLU A 15 4.496 4.944 4.386 1.00 1.00 C ATOM 199 O GLU A 15 4.747 4.239 5.361 1.00 1.00 O ATOM 200 CB GLU A 15 6.076 6.898 4.447 1.00 1.00 C ATOM 201 CG GLU A 15 6.872 7.967 3.671 1.00 1.00 C ATOM 202 CD GLU A 15 8.085 8.464 4.455 1.00 1.00 C ATOM 203 OE1 GLU A 15 7.867 9.140 5.486 1.00 1.00 O ATOM 204 OE2 GLU A 15 9.210 8.133 4.021 1.00 1.00 O ATOM 0 H GLU A 15 5.365 7.043 2.118 1.00 1.00 H new ATOM 0 HA GLU A 15 6.465 4.957 3.547 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.186 7.369 4.864 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.683 6.562 5.288 1.00 1.00 H new ATOM 0 HG2 GLU A 15 7.202 7.552 2.719 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.219 8.809 3.442 1.00 1.00 H new ATOM 211 N GLN A 16 3.255 5.098 3.902 1.00 1.00 N ATOM 212 CA GLN A 16 2.065 4.418 4.415 1.00 1.00 C ATOM 213 C GLN A 16 1.316 3.654 3.320 1.00 1.00 C ATOM 214 O GLN A 16 0.855 2.535 3.553 1.00 1.00 O ATOM 215 CB GLN A 16 1.154 5.452 5.091 1.00 1.00 C ATOM 216 CG GLN A 16 0.235 4.805 6.147 1.00 1.00 C ATOM 217 CD GLN A 16 0.238 5.513 7.506 1.00 1.00 C ATOM 218 OE1 GLN A 16 0.671 6.645 7.686 1.00 1.00 O ATOM 219 NE2 GLN A 16 -0.239 4.837 8.533 1.00 1.00 N ATOM 0 H GLN A 16 3.049 5.719 3.119 1.00 1.00 H new ATOM 0 HA GLN A 16 2.380 3.672 5.145 1.00 1.00 H new ATOM 0 HB2 GLN A 16 1.765 6.221 5.564 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.545 5.949 4.335 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.785 4.787 5.762 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.540 3.768 6.290 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -0.603 3.894 8.398 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -0.244 5.258 9.462 1.00 1.00 H new ATOM 228 N MET A 17 1.251 4.218 2.105 1.00 1.00 N ATOM 229 CA MET A 17 0.662 3.557 0.942 1.00 1.00 C ATOM 230 C MET A 17 1.310 2.195 0.652 1.00 1.00 C ATOM 231 O MET A 17 0.609 1.296 0.204 1.00 1.00 O ATOM 232 CB MET A 17 0.720 4.493 -0.282 1.00 1.00 C ATOM 233 CG MET A 17 -0.676 4.717 -0.870 1.00 1.00 C ATOM 234 SD MET A 17 -1.273 3.305 -1.843 1.00 1.00 S ATOM 235 CE MET A 17 -2.995 3.189 -1.287 1.00 1.00 C ATOM 0 H MET A 17 1.609 5.152 1.905 1.00 1.00 H new ATOM 0 HA MET A 17 -0.383 3.348 1.169 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.154 5.450 0.008 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.374 4.064 -1.041 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.378 4.915 -0.060 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.660 5.605 -1.502 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.458 2.301 -1.719 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.022 3.120 -0.200 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.542 4.076 -1.608 1.00 1.00 H new ATOM 245 N ALA A 18 2.592 1.993 0.995 1.00 1.00 N ATOM 246 CA ALA A 18 3.262 0.689 0.944 1.00 1.00 C ATOM 247 C ALA A 18 2.550 -0.415 1.751 1.00 1.00 C ATOM 248 O ALA A 18 2.618 -1.583 1.368 1.00 1.00 O ATOM 249 CB ALA A 18 4.709 0.860 1.429 1.00 1.00 C ATOM 0 H ALA A 18 3.200 2.745 1.320 1.00 1.00 H new ATOM 0 HA ALA A 18 3.234 0.352 -0.092 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.220 -0.102 1.396 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.228 1.568 0.783 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.708 1.236 2.452 1.00 1.00 H new ATOM 255 N GLN A 19 1.861 -0.062 2.843 1.00 1.00 N ATOM 256 CA GLN A 19 1.095 -0.990 3.675 1.00 1.00 C ATOM 257 C GLN A 19 -0.264 -1.289 3.036 1.00 1.00 C ATOM 258 O GLN A 19 -0.620 -2.450 2.841 1.00 1.00 O ATOM 259 CB GLN A 19 0.947 -0.389 5.091 1.00 1.00 C ATOM 260 CG GLN A 19 1.541 -1.288 6.187 1.00 1.00 C ATOM 261 CD GLN A 19 0.496 -2.188 6.842 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.372 -2.747 6.196 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.550 -2.351 8.150 1.00 1.00 N ATOM 0 H GLN A 19 1.822 0.901 3.178 1.00 1.00 H new ATOM 0 HA GLN A 19 1.623 -1.940 3.755 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.438 0.584 5.120 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.109 -0.220 5.300 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.329 -1.906 5.757 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.007 -0.664 6.950 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.276 -1.884 8.693 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.135 -2.944 8.619 1.00 1.00 H new ATOM 272 N TYR A 20 -0.997 -0.239 2.646 1.00 1.00 N ATOM 273 CA TYR A 20 -2.277 -0.378 1.956 1.00 1.00 C ATOM 274 C TYR A 20 -2.131 -1.158 0.652 1.00 1.00 C ATOM 275 O TYR A 20 -2.801 -2.172 0.492 1.00 1.00 O ATOM 276 CB TYR A 20 -2.906 0.996 1.711 1.00 1.00 C ATOM 277 CG TYR A 20 -3.872 1.426 2.795 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.451 1.516 4.138 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.202 1.733 2.452 1.00 1.00 C ATOM 280 CE1 TYR A 20 -4.354 1.943 5.130 1.00 1.00 C ATOM 281 CE2 TYR A 20 -6.110 2.154 3.439 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.680 2.278 4.777 1.00 1.00 C ATOM 283 OH TYR A 20 -6.520 2.785 5.718 1.00 1.00 O ATOM 0 H TYR A 20 -0.716 0.729 2.802 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.944 -0.951 2.600 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.113 1.739 1.628 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.430 0.981 0.755 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.437 1.258 4.405 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.526 1.645 1.426 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -4.034 2.014 6.159 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.132 2.381 3.174 1.00 1.00 H new ATOM 0 HH TYR A 20 -7.395 2.964 5.314 1.00 1.00 H new ATOM 293 N ALA A 21 -1.238 -0.725 -0.251 1.00 1.00 N ATOM 294 CA ALA A 21 -0.957 -1.358 -1.542 1.00 1.00 C ATOM 295 C ALA A 21 -0.781 -2.878 -1.442 1.00 1.00 C ATOM 296 O ALA A 21 -1.270 -3.600 -2.312 1.00 1.00 O ATOM 297 CB ALA A 21 0.302 -0.725 -2.146 1.00 1.00 C ATOM 0 H ALA A 21 -0.672 0.108 -0.093 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.821 -1.188 -2.184 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.518 -1.191 -3.107 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.139 0.343 -2.289 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.145 -0.877 -1.472 1.00 1.00 H new ATOM 303 N ALA A 22 -0.119 -3.356 -0.376 1.00 1.00 N ATOM 304 CA ALA A 22 0.001 -4.774 -0.067 1.00 1.00 C ATOM 305 C ALA A 22 -1.379 -5.424 0.055 1.00 1.00 C ATOM 306 O ALA A 22 -1.741 -6.185 -0.839 1.00 1.00 O ATOM 307 CB ALA A 22 0.850 -4.980 1.191 1.00 1.00 C ATOM 0 H ALA A 22 0.351 -2.753 0.299 1.00 1.00 H new ATOM 0 HA ALA A 22 0.515 -5.270 -0.891 1.00 1.00 H new ATOM 0 HB1 ALA A 22 0.929 -6.046 1.406 1.00 1.00 H new ATOM 0 HB2 ALA A 22 1.846 -4.568 1.029 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.380 -4.473 2.034 1.00 1.00 H new ATOM 313 N GLU A 23 -2.144 -5.121 1.118 1.00 1.00 N ATOM 314 CA GLU A 23 -3.498 -5.655 1.323 1.00 1.00 C ATOM 315 C GLU A 23 -4.387 -5.431 0.091 1.00 1.00 C ATOM 316 O GLU A 23 -5.108 -6.340 -0.300 1.00 1.00 O ATOM 317 CB GLU A 23 -4.163 -5.078 2.594 1.00 1.00 C ATOM 318 CG GLU A 23 -4.746 -6.171 3.514 1.00 1.00 C ATOM 319 CD GLU A 23 -6.122 -5.780 4.077 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.150 -5.072 5.110 1.00 1.00 O ATOM 321 OE2 GLU A 23 -7.134 -6.197 3.468 1.00 1.00 O ATOM 0 H GLU A 23 -1.837 -4.495 1.862 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.391 -6.730 1.469 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.428 -4.496 3.150 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.959 -4.393 2.303 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -4.835 -7.104 2.957 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.057 -6.356 4.338 1.00 1.00 H new ATOM 328 N LEU A 24 -4.272 -4.275 -0.577 1.00 1.00 N ATOM 329 CA LEU A 24 -4.997 -3.918 -1.798 1.00 1.00 C ATOM 330 C LEU A 24 -4.739 -4.900 -2.950 1.00 1.00 C ATOM 331 O LEU A 24 -5.686 -5.427 -3.536 1.00 1.00 O ATOM 332 CB LEU A 24 -4.639 -2.477 -2.219 1.00 1.00 C ATOM 333 CG LEU A 24 -5.822 -1.657 -2.755 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.513 -2.331 -3.942 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.825 -1.349 -1.633 1.00 1.00 C ATOM 0 H LEU A 24 -3.644 -3.534 -0.266 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.062 -3.978 -1.573 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.212 -1.957 -1.361 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.865 -2.518 -2.985 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.415 -0.716 -3.124 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.342 -1.709 -4.282 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -5.798 -2.458 -4.755 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.892 -3.306 -3.636 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.654 -0.768 -2.036 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.204 -2.283 -1.218 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.329 -0.778 -0.848 1.00 1.00 H new ATOM 347 N ARG A 25 -3.467 -5.196 -3.258 1.00 1.00 N ATOM 348 CA ARG A 25 -3.092 -6.231 -4.233 1.00 1.00 C ATOM 349 C ARG A 25 -3.788 -7.561 -3.924 1.00 1.00 C ATOM 350 O ARG A 25 -4.221 -8.265 -4.837 1.00 1.00 O ATOM 351 CB ARG A 25 -1.555 -6.353 -4.285 1.00 1.00 C ATOM 352 CG ARG A 25 -1.045 -7.646 -4.951 1.00 1.00 C ATOM 353 CD ARG A 25 -0.838 -8.793 -3.938 1.00 1.00 C ATOM 354 NE ARG A 25 -1.600 -10.012 -4.281 1.00 1.00 N ATOM 355 CZ ARG A 25 -1.365 -10.854 -5.281 1.00 1.00 C ATOM 356 NH1 ARG A 25 -0.372 -10.662 -6.118 1.00 1.00 N ATOM 357 NH2 ARG A 25 -2.124 -11.910 -5.456 1.00 1.00 N ATOM 0 H ARG A 25 -2.668 -4.723 -2.837 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.435 -5.941 -5.226 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.152 -5.496 -4.825 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.163 -6.302 -3.269 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.757 -7.963 -5.713 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.103 -7.441 -5.460 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.223 -9.037 -3.886 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.136 -8.452 -2.946 1.00 1.00 H new ATOM 0 HE ARG A 25 -2.396 -10.231 -3.682 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.239 -9.852 -6.008 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -0.211 -11.322 -6.878 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -2.902 -12.090 -4.821 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -1.936 -12.551 -6.227 1.00 1.00 H new ATOM 371 N ARG A 26 -3.902 -7.908 -2.637 1.00 1.00 N ATOM 372 CA ARG A 26 -4.618 -9.110 -2.186 1.00 1.00 C ATOM 373 C ARG A 26 -6.113 -8.941 -2.411 1.00 1.00 C ATOM 374 O ARG A 26 -6.706 -9.813 -3.033 1.00 1.00 O ATOM 375 CB ARG A 26 -4.312 -9.484 -0.721 1.00 1.00 C ATOM 376 CG ARG A 26 -2.873 -9.136 -0.345 1.00 1.00 C ATOM 377 CD ARG A 26 -2.355 -9.796 0.923 1.00 1.00 C ATOM 378 NE ARG A 26 -0.884 -9.887 0.872 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.100 -10.427 1.794 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.592 -10.871 2.925 1.00 1.00 N ATOM 381 NH2 ARG A 26 1.193 -10.533 1.580 1.00 1.00 N ATOM 0 H ARG A 26 -3.499 -7.362 -1.875 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.257 -9.944 -2.788 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.000 -8.958 -0.059 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.480 -10.551 -0.574 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.221 -9.415 -1.173 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.796 -8.055 -0.230 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.663 -9.220 1.796 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.787 -10.791 1.029 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.426 -9.497 0.048 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.593 -10.804 3.107 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.027 -11.284 3.623 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.594 -10.199 0.703 1.00 1.00 H new ATOM 0 HH22 ARG A 26 1.795 -10.949 2.291 1.00 1.00 H new ATOM 395 N TYR A 27 -6.676 -7.809 -1.980 1.00 1.00 N ATOM 396 CA TYR A 27 -8.074 -7.407 -2.110 1.00 1.00 C ATOM 397 C TYR A 27 -8.581 -7.580 -3.540 1.00 1.00 C ATOM 398 O TYR A 27 -9.635 -8.168 -3.729 1.00 1.00 O ATOM 399 CB TYR A 27 -8.255 -5.956 -1.638 1.00 1.00 C ATOM 400 CG TYR A 27 -9.666 -5.635 -1.197 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.079 -6.009 0.095 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.556 -4.964 -2.059 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.387 -5.726 0.526 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.869 -4.680 -1.631 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.289 -5.072 -0.339 1.00 1.00 C ATOM 406 OH TYR A 27 -13.569 -4.851 0.069 1.00 1.00 O ATOM 0 H TYR A 27 -6.124 -7.100 -1.497 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.671 -8.061 -1.474 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.572 -5.764 -0.811 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -7.974 -5.282 -2.447 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.391 -6.514 0.756 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.233 -4.668 -3.046 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.701 -6.009 1.520 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.553 -4.164 -2.289 1.00 1.00 H new ATOM 0 HH TYR A 27 -14.063 -4.390 -0.640 1.00 1.00 H new ATOM 416 N ILE A 28 -7.808 -7.137 -4.539 1.00 1.00 N ATOM 417 CA ILE A 28 -8.089 -7.334 -5.967 1.00 1.00 C ATOM 418 C ILE A 28 -8.289 -8.824 -6.289 1.00 1.00 C ATOM 419 O ILE A 28 -9.361 -9.223 -6.747 1.00 1.00 O ATOM 420 CB ILE A 28 -6.967 -6.676 -6.805 1.00 1.00 C ATOM 421 CG1 ILE A 28 -7.114 -5.139 -6.723 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.988 -7.162 -8.265 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.930 -4.374 -7.326 1.00 1.00 C ATOM 0 H ILE A 28 -6.946 -6.617 -4.372 1.00 1.00 H new ATOM 0 HA ILE A 28 -9.027 -6.845 -6.231 1.00 1.00 H new ATOM 0 HB ILE A 28 -6.001 -6.969 -6.395 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -8.027 -4.842 -7.238 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.229 -4.849 -5.679 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -6.186 -6.678 -8.821 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.847 -8.242 -8.291 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.947 -6.911 -8.718 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -6.104 -3.302 -7.232 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -5.016 -4.641 -6.796 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.827 -4.634 -8.379 1.00 1.00 H new ATOM 435 N ASN A 29 -7.283 -9.662 -6.011 1.00 1.00 N ATOM 436 CA ASN A 29 -7.368 -11.111 -6.228 1.00 1.00 C ATOM 437 C ASN A 29 -8.515 -11.751 -5.412 1.00 1.00 C ATOM 438 O ASN A 29 -9.199 -12.654 -5.893 1.00 1.00 O ATOM 439 CB ASN A 29 -5.998 -11.730 -5.902 1.00 1.00 C ATOM 440 CG ASN A 29 -5.907 -13.196 -6.314 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.184 -13.573 -7.441 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.470 -14.062 -5.422 1.00 1.00 N ATOM 0 H ASN A 29 -6.388 -9.355 -5.630 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.611 -11.312 -7.271 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.217 -11.164 -6.410 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -5.809 -11.644 -4.832 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.364 -15.045 -5.674 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.238 -13.750 -4.479 1.00 1.00 H new ATOM 449 N MET A 30 -8.766 -11.230 -4.205 1.00 1.00 N ATOM 450 CA MET A 30 -9.862 -11.587 -3.296 1.00 1.00 C ATOM 451 C MET A 30 -11.246 -11.091 -3.736 1.00 1.00 C ATOM 452 O MET A 30 -12.248 -11.509 -3.160 1.00 1.00 O ATOM 453 CB MET A 30 -9.538 -11.040 -1.896 1.00 1.00 C ATOM 454 CG MET A 30 -8.887 -12.114 -1.023 1.00 1.00 C ATOM 455 SD MET A 30 -10.085 -13.250 -0.269 1.00 1.00 S ATOM 456 CE MET A 30 -10.753 -12.147 1.009 1.00 1.00 C ATOM 0 H MET A 30 -8.171 -10.501 -3.812 1.00 1.00 H new ATOM 0 HA MET A 30 -9.927 -12.675 -3.301 1.00 1.00 H new ATOM 0 HB2 MET A 30 -8.870 -10.183 -1.983 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.452 -10.685 -1.420 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.184 -12.687 -1.628 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.309 -11.631 -0.235 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.705 -12.643 1.979 1.00 1.00 H new ATOM 0 HE2 MET A 30 -10.166 -11.229 1.041 1.00 1.00 H new ATOM 0 HE3 MET A 30 -11.790 -11.906 0.776 1.00 1.00 H new ATOM 466 N LEU A 31 -11.311 -10.241 -4.764 1.00 1.00 N ATOM 467 CA LEU A 31 -12.542 -9.726 -5.359 1.00 1.00 C ATOM 468 C LEU A 31 -12.757 -10.306 -6.762 1.00 1.00 C ATOM 469 O LEU A 31 -13.776 -10.024 -7.387 1.00 1.00 O ATOM 470 CB LEU A 31 -12.468 -8.188 -5.346 1.00 1.00 C ATOM 471 CG LEU A 31 -13.838 -7.471 -5.368 1.00 1.00 C ATOM 472 CD1 LEU A 31 -13.984 -6.532 -4.158 1.00 1.00 C ATOM 473 CD2 LEU A 31 -14.041 -6.679 -6.664 1.00 1.00 C ATOM 0 H LEU A 31 -10.474 -9.880 -5.221 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.412 -10.037 -4.780 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -11.923 -7.872 -4.456 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.888 -7.859 -6.208 1.00 1.00 H new ATOM 0 HG LEU A 31 -14.605 -8.244 -5.315 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.955 -6.039 -4.195 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -13.905 -7.110 -3.237 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -13.195 -5.781 -4.183 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -15.015 -6.189 -6.642 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -13.258 -5.926 -6.757 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -13.995 -7.357 -7.516 1.00 1.00 H new ATOM 485 N THR A 32 -11.797 -11.110 -7.257 1.00 1.00 N ATOM 486 CA THR A 32 -11.806 -11.731 -8.591 1.00 1.00 C ATOM 487 C THR A 32 -11.964 -10.677 -9.701 1.00 1.00 C ATOM 488 O THR A 32 -12.420 -10.973 -10.804 1.00 1.00 O ATOM 489 CB THR A 32 -12.856 -12.867 -8.623 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.689 -13.688 -7.483 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.735 -13.832 -9.805 1.00 1.00 C ATOM 0 H THR A 32 -10.965 -11.352 -6.718 1.00 1.00 H new ATOM 0 HA THR A 32 -10.841 -12.195 -8.796 1.00 1.00 H new ATOM 0 HB THR A 32 -13.812 -12.347 -8.682 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.353 -14.408 -7.498 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.515 -14.591 -9.737 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.846 -13.280 -10.738 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.757 -14.314 -9.783 1.00 1.00 H new ATOM 499 N ARG A 33 -11.596 -9.420 -9.403 1.00 1.00 N ATOM 500 CA ARG A 33 -11.740 -8.288 -10.308 1.00 1.00 C ATOM 501 C ARG A 33 -10.692 -7.208 -10.013 1.00 1.00 C ATOM 502 O ARG A 33 -10.387 -6.978 -8.843 1.00 1.00 O ATOM 503 CB ARG A 33 -13.162 -7.701 -10.183 1.00 1.00 C ATOM 504 CG ARG A 33 -13.911 -7.696 -11.526 1.00 1.00 C ATOM 505 CD ARG A 33 -14.699 -6.400 -11.771 1.00 1.00 C ATOM 506 NE ARG A 33 -14.386 -5.828 -13.095 1.00 1.00 N ATOM 507 CZ ARG A 33 -14.919 -4.746 -13.645 1.00 1.00 C ATOM 508 NH1 ARG A 33 -15.856 -4.059 -13.033 1.00 1.00 N ATOM 509 NH2 ARG A 33 -14.506 -4.352 -14.827 1.00 1.00 N ATOM 0 H ARG A 33 -11.183 -9.166 -8.506 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.582 -8.638 -11.328 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -13.729 -8.281 -9.455 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -13.100 -6.682 -9.800 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -13.195 -7.837 -12.335 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -14.597 -8.543 -11.556 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -15.768 -6.603 -11.703 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -14.462 -5.674 -10.993 1.00 1.00 H new ATOM 0 HE ARG A 33 -13.683 -6.319 -13.647 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -16.188 -4.355 -12.115 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -16.252 -3.229 -13.476 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -13.780 -4.877 -15.315 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -14.911 -3.521 -15.258 1.00 1.00 H new ATOM 523 N PRO A 34 -10.186 -6.511 -11.050 1.00 1.00 N ATOM 524 CA PRO A 34 -9.276 -5.385 -10.904 1.00 1.00 C ATOM 525 C PRO A 34 -9.993 -4.139 -10.365 1.00 1.00 C ATOM 526 O PRO A 34 -11.203 -4.133 -10.127 1.00 1.00 O ATOM 527 CB PRO A 34 -8.682 -5.164 -12.300 1.00 1.00 C ATOM 528 CG PRO A 34 -9.739 -5.693 -13.266 1.00 1.00 C ATOM 529 CD PRO A 34 -10.604 -6.637 -12.438 1.00 1.00 C ATOM 0 HA PRO A 34 -8.494 -5.587 -10.172 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -8.476 -4.109 -12.479 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.738 -5.697 -12.417 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -10.333 -4.880 -13.683 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -9.279 -6.215 -14.105 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -11.659 -6.383 -12.545 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -10.487 -7.665 -12.782 1.00 1.00 H new ATOM 537 N ARG A 35 -9.216 -3.066 -10.186 1.00 1.00 N ATOM 538 CA ARG A 35 -9.652 -1.776 -9.650 1.00 1.00 C ATOM 539 C ARG A 35 -8.631 -0.699 -10.029 1.00 1.00 C ATOM 540 O ARG A 35 -7.701 -0.450 -9.272 1.00 1.00 O ATOM 541 CB ARG A 35 -9.822 -1.903 -8.116 1.00 1.00 C ATOM 542 CG ARG A 35 -11.286 -1.988 -7.647 1.00 1.00 C ATOM 543 CD ARG A 35 -11.803 -0.662 -7.063 1.00 1.00 C ATOM 544 NE ARG A 35 -12.590 0.134 -8.030 1.00 1.00 N ATOM 545 CZ ARG A 35 -13.031 1.377 -7.841 1.00 1.00 C ATOM 546 NH1 ARG A 35 -12.705 2.072 -6.776 1.00 1.00 N ATOM 547 NH2 ARG A 35 -13.817 1.953 -8.721 1.00 1.00 N ATOM 0 H ARG A 35 -8.224 -3.075 -10.421 1.00 1.00 H new ATOM 0 HA ARG A 35 -10.613 -1.483 -10.074 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -9.291 -2.792 -7.776 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -9.348 -1.046 -7.637 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -11.916 -2.279 -8.488 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -11.377 -2.771 -6.894 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -12.420 -0.873 -6.189 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -10.955 -0.069 -6.719 1.00 1.00 H new ATOM 0 HE ARG A 35 -12.815 -0.308 -8.921 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -12.098 1.662 -6.066 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -13.058 3.022 -6.659 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -14.097 1.448 -9.562 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -14.147 2.905 -8.564 1.00 1.00 H new ATOM 561 N TYR A 36 -8.816 -0.066 -11.194 1.00 1.00 N ATOM 562 CA TYR A 36 -8.022 1.084 -11.646 1.00 1.00 C ATOM 563 C TYR A 36 -6.494 0.848 -11.591 1.00 1.00 C ATOM 564 O TYR A 36 -5.763 1.320 -10.730 1.00 1.00 O ATOM 565 CB TYR A 36 -8.490 2.349 -10.893 1.00 1.00 C ATOM 566 CG TYR A 36 -9.352 3.284 -11.717 1.00 1.00 C ATOM 567 CD1 TYR A 36 -8.749 4.032 -12.745 1.00 1.00 C ATOM 568 CD2 TYR A 36 -10.726 3.446 -11.438 1.00 1.00 C ATOM 569 CE1 TYR A 36 -9.505 4.963 -13.476 1.00 1.00 C ATOM 570 CE2 TYR A 36 -11.486 4.388 -12.161 1.00 1.00 C ATOM 571 CZ TYR A 36 -10.866 5.164 -13.170 1.00 1.00 C ATOM 572 OH TYR A 36 -11.546 6.143 -13.825 1.00 1.00 O ATOM 0 H TYR A 36 -9.535 -0.344 -11.862 1.00 1.00 H new ATOM 0 HA TYR A 36 -8.207 1.233 -12.710 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -9.049 2.045 -10.008 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -7.613 2.895 -10.544 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -7.703 3.890 -12.972 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -11.195 2.848 -10.671 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -9.043 5.526 -14.274 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -12.537 4.517 -11.946 1.00 1.00 H new ATOM 0 HH TYR A 36 -12.474 6.163 -13.511 1.00 1.00 H new HETATM 582 N NH2 A 37 -5.948 0.118 -12.546 1.00 1.00 N TER 585 NH2 A 37