USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (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=-0.23) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.389 USER MOD Single : A 16 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.18) USER MOD Single : A 17 MET CE :methyl 165:sc=-0.000651 (180deg=-0.0988) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl 159:sc= -0.0571 (180deg=-0.705) 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 -35.453 12.013 5.704 1.00 0.00 N ATOM 2 CA ALA A 1 -34.285 12.864 5.390 1.00 0.00 C ATOM 3 C ALA A 1 -33.243 12.036 4.627 1.00 0.00 C ATOM 4 O ALA A 1 -32.433 11.365 5.262 1.00 0.00 O ATOM 5 CB ALA A 1 -33.710 13.511 6.661 1.00 0.00 C ATOM 0 H1 ALA A 1 -36.161 12.572 6.221 1.00 0.00 H new ATOM 0 H2 ALA A 1 -35.871 11.657 4.821 1.00 0.00 H new ATOM 0 H3 ALA A 1 -35.150 11.210 6.291 1.00 0.00 H new ATOM 0 HA ALA A 1 -34.597 13.688 4.748 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -32.853 14.130 6.398 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -34.474 14.130 7.132 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -33.395 12.732 7.355 1.00 0.00 H new ATOM 13 N PRO A 2 -33.312 12.031 3.283 1.00 0.00 N ATOM 14 CA PRO A 2 -32.324 11.342 2.453 1.00 0.00 C ATOM 15 C PRO A 2 -30.960 12.057 2.503 1.00 0.00 C ATOM 16 O PRO A 2 -30.892 13.237 2.847 1.00 0.00 O ATOM 17 CB PRO A 2 -32.925 11.310 1.042 1.00 0.00 C ATOM 18 CG PRO A 2 -33.955 12.441 1.004 1.00 0.00 C ATOM 19 CD PRO A 2 -34.248 12.787 2.465 1.00 0.00 C ATOM 0 HA PRO A 2 -32.123 10.331 2.807 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.155 11.457 0.285 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.393 10.347 0.838 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.566 13.306 0.468 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.862 12.127 0.487 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.132 13.857 2.637 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -35.276 12.532 2.722 1.00 0.00 H new ATOM 27 N LEU A 3 -29.886 11.337 2.157 1.00 0.00 N ATOM 28 CA LEU A 3 -28.527 11.876 2.099 1.00 0.00 C ATOM 29 C LEU A 3 -28.461 13.102 1.166 1.00 0.00 C ATOM 30 O LEU A 3 -28.983 13.063 0.051 1.00 0.00 O ATOM 31 CB LEU A 3 -27.572 10.764 1.621 1.00 0.00 C ATOM 32 CG LEU A 3 -26.073 11.157 1.704 1.00 0.00 C ATOM 33 CD1 LEU A 3 -25.462 10.722 3.038 1.00 0.00 C ATOM 34 CD2 LEU A 3 -25.293 10.530 0.552 1.00 0.00 C ATOM 0 H LEU A 3 -29.940 10.350 1.906 1.00 0.00 H new ATOM 0 HA LEU A 3 -28.225 12.210 3.092 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -27.739 9.870 2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -27.815 10.506 0.590 1.00 0.00 H new ATOM 0 HG LEU A 3 -26.009 12.243 1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -24.411 11.010 3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -25.995 11.205 3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -25.544 9.640 3.140 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -24.244 10.816 0.625 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -25.378 9.445 0.603 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -25.699 10.881 -0.396 1.00 0.00 H new ATOM 46 N GLU A 4 -27.778 14.166 1.604 1.00 0.00 N ATOM 47 CA GLU A 4 -27.614 15.396 0.825 1.00 0.00 C ATOM 48 C GLU A 4 -26.281 15.441 0.043 1.00 0.00 C ATOM 49 O GLU A 4 -25.345 14.687 0.340 1.00 0.00 O ATOM 50 CB GLU A 4 -27.801 16.637 1.733 1.00 0.00 C ATOM 51 CG GLU A 4 -29.261 17.153 1.676 1.00 0.00 C ATOM 52 CD GLU A 4 -29.443 18.679 1.789 1.00 0.00 C ATOM 53 OE1 GLU A 4 -28.636 19.311 2.503 1.00 0.00 O ATOM 54 OE2 GLU A 4 -30.419 19.192 1.178 1.00 0.00 O ATOM 0 H GLU A 4 -27.321 14.197 2.515 1.00 0.00 H new ATOM 0 HA GLU A 4 -28.395 15.407 0.065 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -27.542 16.382 2.761 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -27.120 17.428 1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -29.706 16.823 0.737 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -29.824 16.679 2.480 1.00 0.00 H new ATOM 61 N PRO A 5 -26.179 16.318 -0.980 1.00 0.00 N ATOM 62 CA PRO A 5 -24.983 16.472 -1.802 1.00 0.00 C ATOM 63 C PRO A 5 -23.872 17.226 -1.051 1.00 0.00 C ATOM 64 O PRO A 5 -23.987 18.422 -0.785 1.00 0.00 O ATOM 65 CB PRO A 5 -25.433 17.213 -3.063 1.00 0.00 C ATOM 66 CG PRO A 5 -26.689 17.973 -2.649 1.00 0.00 C ATOM 67 CD PRO A 5 -27.228 17.222 -1.434 1.00 0.00 C ATOM 0 HA PRO A 5 -24.547 15.505 -2.055 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -24.659 17.894 -3.418 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -25.643 16.517 -3.876 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -26.459 19.009 -2.401 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -27.421 17.993 -3.456 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -27.503 17.919 -0.643 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -28.128 16.665 -1.695 1.00 0.00 H new ATOM 75 N VAL A 6 -22.780 16.521 -0.743 1.00 0.00 N ATOM 76 CA VAL A 6 -21.621 17.039 -0.007 1.00 0.00 C ATOM 77 C VAL A 6 -20.377 16.852 -0.877 1.00 0.00 C ATOM 78 O VAL A 6 -20.257 15.855 -1.587 1.00 0.00 O ATOM 79 CB VAL A 6 -21.479 16.316 1.352 1.00 0.00 C ATOM 80 CG1 VAL A 6 -20.293 16.849 2.179 1.00 0.00 C ATOM 81 CG2 VAL A 6 -22.741 16.472 2.220 1.00 0.00 C ATOM 0 H VAL A 6 -22.674 15.542 -1.007 1.00 0.00 H new ATOM 0 HA VAL A 6 -21.751 18.100 0.208 1.00 0.00 H new ATOM 0 HB VAL A 6 -21.317 15.268 1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -20.237 16.309 3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -19.367 16.704 1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -20.435 17.911 2.376 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -22.599 15.949 3.166 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -22.921 17.529 2.413 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -23.598 16.048 1.696 1.00 0.00 H new ATOM 91 N TYR A 7 -19.449 17.809 -0.809 1.00 0.00 N ATOM 92 CA TYR A 7 -18.198 17.808 -1.564 1.00 0.00 C ATOM 93 C TYR A 7 -17.024 18.196 -0.648 1.00 0.00 C ATOM 94 O TYR A 7 -17.242 18.865 0.365 1.00 0.00 O ATOM 95 CB TYR A 7 -18.335 18.771 -2.762 1.00 0.00 C ATOM 96 CG TYR A 7 -18.323 18.086 -4.116 1.00 0.00 C ATOM 97 CD1 TYR A 7 -19.402 17.265 -4.504 1.00 0.00 C ATOM 98 CD2 TYR A 7 -17.240 18.269 -4.988 1.00 0.00 C ATOM 99 CE1 TYR A 7 -19.387 16.629 -5.761 1.00 0.00 C ATOM 100 CE2 TYR A 7 -17.212 17.626 -6.240 1.00 0.00 C ATOM 101 CZ TYR A 7 -18.293 16.810 -6.633 1.00 0.00 C ATOM 102 OH TYR A 7 -18.290 16.204 -7.850 1.00 0.00 O ATOM 0 H TYR A 7 -19.552 18.628 -0.210 1.00 0.00 H new ATOM 0 HA TYR A 7 -17.991 16.809 -1.947 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -19.264 19.331 -2.659 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -17.521 19.495 -2.727 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -20.240 17.124 -3.837 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -16.420 18.909 -4.696 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -20.215 16.002 -6.058 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -16.365 17.757 -6.898 1.00 0.00 H new ATOM 0 HH TYR A 7 -17.465 16.432 -8.327 1.00 0.00 H new ATOM 112 N PRO A 8 -15.785 17.828 -0.999 1.00 0.00 N ATOM 113 CA PRO A 8 -14.597 18.290 -0.289 1.00 0.00 C ATOM 114 C PRO A 8 -14.236 19.756 -0.588 1.00 0.00 C ATOM 115 O PRO A 8 -13.405 20.322 0.116 1.00 0.00 O ATOM 116 CB PRO A 8 -13.478 17.328 -0.701 1.00 0.00 C ATOM 117 CG PRO A 8 -13.913 16.742 -2.047 1.00 0.00 C ATOM 118 CD PRO A 8 -15.427 16.941 -2.099 1.00 0.00 C ATOM 0 HA PRO A 8 -14.768 18.281 0.787 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.525 17.850 -0.790 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.343 16.543 0.043 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -13.420 17.250 -2.876 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.652 15.686 -2.120 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -15.725 17.373 -3.054 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -15.944 15.986 -2.006 1.00 0.00 H new ATOM 126 N GLY A 9 -14.862 20.365 -1.605 1.00 0.00 N ATOM 127 CA GLY A 9 -14.718 21.775 -1.978 1.00 0.00 C ATOM 128 C GLY A 9 -13.272 22.186 -2.273 1.00 0.00 C ATOM 129 O GLY A 9 -12.816 23.210 -1.766 1.00 0.00 O ATOM 0 H GLY A 9 -15.509 19.865 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.330 21.974 -2.858 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.107 22.397 -1.172 1.00 0.00 H new ATOM 133 N ASP A 10 -12.588 21.385 -3.103 1.00 0.00 N ATOM 134 CA ASP A 10 -11.180 21.510 -3.506 1.00 0.00 C ATOM 135 C ASP A 10 -10.215 21.323 -2.314 1.00 0.00 C ATOM 136 O ASP A 10 -9.819 22.282 -1.644 1.00 0.00 O ATOM 137 CB ASP A 10 -10.930 22.814 -4.291 1.00 0.00 C ATOM 138 CG ASP A 10 -12.047 23.193 -5.271 1.00 0.00 C ATOM 139 OD1 ASP A 10 -12.496 22.301 -6.026 1.00 0.00 O ATOM 140 OD2 ASP A 10 -12.444 24.382 -5.247 1.00 0.00 O ATOM 0 H ASP A 10 -13.034 20.578 -3.540 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.961 20.692 -4.193 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.795 23.630 -3.581 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.996 22.716 -4.845 1.00 0.00 H new ATOM 145 N ASN A 11 -9.835 20.064 -2.034 1.00 0.00 N ATOM 146 CA ASN A 11 -9.030 19.707 -0.866 1.00 0.00 C ATOM 147 C ASN A 11 -8.114 18.504 -1.156 1.00 0.00 C ATOM 148 O ASN A 11 -8.529 17.350 -1.081 1.00 0.00 O ATOM 149 CB ASN A 11 -9.967 19.461 0.332 1.00 0.00 C ATOM 150 CG ASN A 11 -9.359 19.903 1.649 1.00 0.00 C ATOM 151 OD1 ASN A 11 -8.161 19.775 1.893 1.00 0.00 O ATOM 152 ND2 ASN A 11 -10.162 20.457 2.527 1.00 0.00 N ATOM 0 H ASN A 11 -10.082 19.265 -2.619 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.363 20.532 -0.618 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.904 19.995 0.171 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.210 18.400 0.386 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.793 20.785 3.420 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.155 20.559 2.317 1.00 0.00 H new ATOM 159 N ALA A 12 -6.860 18.784 -1.536 1.00 0.00 N ATOM 160 CA ALA A 12 -5.825 17.793 -1.819 1.00 0.00 C ATOM 161 C ALA A 12 -4.437 18.349 -1.462 1.00 0.00 C ATOM 162 O ALA A 12 -4.272 19.557 -1.304 1.00 0.00 O ATOM 163 CB ALA A 12 -5.922 17.399 -3.301 1.00 0.00 C ATOM 0 H ALA A 12 -6.532 19.742 -1.658 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.974 16.903 -1.208 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.156 16.659 -3.532 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.907 16.977 -3.502 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.772 18.282 -3.923 1.00 0.00 H new ATOM 169 N THR A 13 -3.427 17.470 -1.338 1.00 0.00 N ATOM 170 CA THR A 13 -2.052 17.859 -1.006 1.00 0.00 C ATOM 171 C THR A 13 -1.051 16.765 -1.433 1.00 0.00 C ATOM 172 O THR A 13 -1.449 15.614 -1.612 1.00 0.00 O ATOM 173 CB THR A 13 -1.966 18.207 0.498 1.00 0.00 C ATOM 174 OG1 THR A 13 -1.259 19.401 0.706 1.00 0.00 O ATOM 175 CG2 THR A 13 -1.331 17.159 1.409 1.00 0.00 C ATOM 0 H THR A 13 -3.546 16.465 -1.467 1.00 0.00 H new ATOM 0 HA THR A 13 -1.774 18.752 -1.566 1.00 0.00 H new ATOM 0 HB THR A 13 -3.018 18.281 0.775 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.222 19.597 1.666 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.330 17.523 2.437 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.903 16.233 1.352 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.306 16.972 1.090 1.00 0.00 H new ATOM 183 N PRO A 14 0.260 17.078 -1.579 1.00 0.00 N ATOM 184 CA PRO A 14 1.272 16.126 -2.029 1.00 0.00 C ATOM 185 C PRO A 14 1.596 15.059 -0.970 1.00 0.00 C ATOM 186 O PRO A 14 1.695 13.872 -1.286 1.00 0.00 O ATOM 187 CB PRO A 14 2.496 16.968 -2.402 1.00 0.00 C ATOM 188 CG PRO A 14 2.317 18.306 -1.681 1.00 0.00 C ATOM 189 CD PRO A 14 0.852 18.368 -1.268 1.00 0.00 C ATOM 0 HA PRO A 14 0.913 15.551 -2.882 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.418 16.477 -2.091 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.559 17.110 -3.481 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.971 18.371 -0.811 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.573 19.139 -2.335 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.762 18.586 -0.204 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.336 19.166 -1.801 1.00 0.00 H new ATOM 197 N GLU A 15 1.682 15.461 0.305 1.00 0.00 N ATOM 198 CA GLU A 15 1.931 14.571 1.449 1.00 0.00 C ATOM 199 C GLU A 15 0.807 13.534 1.643 1.00 0.00 C ATOM 200 O GLU A 15 1.049 12.437 2.141 1.00 0.00 O ATOM 201 CB GLU A 15 2.183 15.394 2.743 1.00 0.00 C ATOM 202 CG GLU A 15 3.376 14.804 3.526 1.00 0.00 C ATOM 203 CD GLU A 15 3.598 15.351 4.952 1.00 0.00 C ATOM 204 OE1 GLU A 15 2.893 14.878 5.877 1.00 0.00 O ATOM 205 OE2 GLU A 15 4.576 16.128 5.130 1.00 0.00 O ATOM 0 H GLU A 15 1.578 16.438 0.577 1.00 0.00 H new ATOM 0 HA GLU A 15 2.835 14.004 1.227 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.385 16.434 2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.289 15.387 3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.242 13.724 3.591 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.284 14.978 2.948 1.00 0.00 H new ATOM 212 N GLN A 16 -0.404 13.847 1.166 1.00 0.00 N ATOM 213 CA GLN A 16 -1.555 12.936 1.139 1.00 0.00 C ATOM 214 C GLN A 16 -1.608 12.111 -0.160 1.00 0.00 C ATOM 215 O GLN A 16 -2.159 11.010 -0.172 1.00 0.00 O ATOM 216 CB GLN A 16 -2.838 13.759 1.344 1.00 0.00 C ATOM 217 CG GLN A 16 -4.106 12.923 1.577 1.00 0.00 C ATOM 218 CD GLN A 16 -3.964 11.969 2.760 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.486 12.318 3.827 1.00 0.00 O ATOM 220 NE2 GLN A 16 -4.366 10.724 2.607 1.00 0.00 N ATOM 0 H GLN A 16 -0.616 14.766 0.778 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.456 12.212 1.948 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.695 14.423 2.196 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.992 14.391 0.470 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.951 13.590 1.751 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.331 12.351 0.677 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.767 10.423 1.719 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.276 10.061 3.377 1.00 0.00 H new ATOM 229 N MET A 17 -0.996 12.600 -1.250 1.00 0.00 N ATOM 230 CA MET A 17 -0.946 11.919 -2.544 1.00 0.00 C ATOM 231 C MET A 17 -0.036 10.691 -2.476 1.00 0.00 C ATOM 232 O MET A 17 -0.438 9.602 -2.895 1.00 0.00 O ATOM 233 CB MET A 17 -0.461 12.904 -3.622 1.00 0.00 C ATOM 234 CG MET A 17 -1.560 13.348 -4.589 1.00 0.00 C ATOM 235 SD MET A 17 -1.686 12.363 -6.108 1.00 0.00 S ATOM 236 CE MET A 17 -2.542 10.879 -5.511 1.00 0.00 C ATOM 0 H MET A 17 -0.514 13.499 -1.252 1.00 0.00 H new ATOM 0 HA MET A 17 -1.946 11.573 -2.805 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.041 13.784 -3.135 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.345 12.439 -4.190 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.517 13.311 -4.069 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.385 14.389 -4.862 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.922 10.312 -6.361 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.846 10.261 -4.944 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.373 11.172 -4.869 1.00 0.00 H new ATOM 245 N ALA A 18 1.151 10.841 -1.870 1.00 0.00 N ATOM 246 CA ALA A 18 2.038 9.711 -1.607 1.00 0.00 C ATOM 247 C ALA A 18 1.369 8.627 -0.751 1.00 0.00 C ATOM 248 O ALA A 18 1.640 7.435 -0.917 1.00 0.00 O ATOM 249 CB ALA A 18 3.336 10.235 -0.967 1.00 0.00 C ATOM 0 H ALA A 18 1.515 11.740 -1.554 1.00 0.00 H new ATOM 0 HA ALA A 18 2.276 9.225 -2.553 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.006 9.399 -0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.821 10.934 -1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.101 10.744 -0.032 1.00 0.00 H new ATOM 255 N ARG A 19 0.418 9.035 0.113 1.00 0.00 N ATOM 256 CA ARG A 19 -0.382 8.138 0.940 1.00 0.00 C ATOM 257 C ARG A 19 -1.467 7.419 0.147 1.00 0.00 C ATOM 258 O ARG A 19 -1.547 6.202 0.269 1.00 0.00 O ATOM 259 CB ARG A 19 -0.978 8.884 2.148 1.00 0.00 C ATOM 260 CG ARG A 19 -0.432 8.312 3.467 1.00 0.00 C ATOM 261 CD ARG A 19 -0.900 6.871 3.764 1.00 0.00 C ATOM 262 NE ARG A 19 -2.114 6.832 4.594 1.00 0.00 N ATOM 263 CZ ARG A 19 -2.962 5.813 4.738 1.00 0.00 C ATOM 264 NH1 ARG A 19 -2.841 4.680 4.094 1.00 0.00 N ATOM 265 NH2 ARG A 19 -3.993 5.895 5.553 1.00 0.00 N ATOM 0 H ARG A 19 0.188 10.019 0.251 1.00 0.00 H new ATOM 0 HA ARG A 19 0.294 7.368 1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.739 9.945 2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.065 8.801 2.133 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.657 8.331 3.437 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.739 8.960 4.288 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.090 6.353 2.824 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.100 6.330 4.270 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.331 7.680 5.118 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.068 4.543 3.443 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.520 3.934 4.243 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.154 6.749 6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.631 5.105 5.650 1.00 0.00 H new ATOM 279 N TYR A 20 -2.252 8.127 -0.673 1.00 0.00 N ATOM 280 CA TYR A 20 -3.272 7.555 -1.555 1.00 0.00 C ATOM 281 C TYR A 20 -2.697 6.383 -2.371 1.00 0.00 C ATOM 282 O TYR A 20 -3.276 5.296 -2.400 1.00 0.00 O ATOM 283 CB TYR A 20 -3.802 8.668 -2.479 1.00 0.00 C ATOM 284 CG TYR A 20 -5.139 9.260 -2.070 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.317 8.501 -2.212 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.210 10.580 -1.588 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.570 9.050 -1.850 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.453 11.136 -1.226 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.635 10.371 -1.348 1.00 0.00 C ATOM 290 OH TYR A 20 -8.819 10.916 -0.965 1.00 0.00 O ATOM 0 H TYR A 20 -2.192 9.143 -0.742 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.093 7.157 -0.958 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.064 9.469 -2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.892 8.268 -3.489 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.264 7.494 -2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.309 11.169 -1.495 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.471 8.464 -1.956 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.503 12.149 -0.855 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.670 11.830 -0.646 1.00 0.00 H new ATOM 300 N TYR A 21 -1.528 6.596 -2.985 1.00 0.00 N ATOM 301 CA TYR A 21 -0.848 5.587 -3.789 1.00 0.00 C ATOM 302 C TYR A 21 -0.247 4.447 -2.946 1.00 0.00 C ATOM 303 O TYR A 21 -0.382 3.275 -3.304 1.00 0.00 O ATOM 304 CB TYR A 21 0.217 6.296 -4.627 1.00 0.00 C ATOM 305 CG TYR A 21 0.642 5.521 -5.856 1.00 0.00 C ATOM 306 CD1 TYR A 21 -0.276 5.324 -6.907 1.00 0.00 C ATOM 307 CD2 TYR A 21 1.954 5.028 -5.967 1.00 0.00 C ATOM 308 CE1 TYR A 21 0.116 4.650 -8.075 1.00 0.00 C ATOM 309 CE2 TYR A 21 2.356 4.361 -7.136 1.00 0.00 C ATOM 310 CZ TYR A 21 1.443 4.181 -8.199 1.00 0.00 C ATOM 311 OH TYR A 21 1.842 3.589 -9.352 1.00 0.00 O ATOM 0 H TYR A 21 -1.027 7.483 -2.934 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.577 5.099 -4.436 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.165 7.269 -4.936 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.092 6.481 -4.005 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.287 5.693 -6.814 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.652 5.162 -5.154 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.593 4.491 -8.874 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.365 3.985 -7.222 1.00 0.00 H new ATOM 0 HH TYR A 21 2.782 3.324 -9.275 1.00 0.00 H new ATOM 321 N SER A 22 0.364 4.769 -1.796 1.00 0.00 N ATOM 322 CA SER A 22 0.870 3.766 -0.846 1.00 0.00 C ATOM 323 C SER A 22 -0.250 2.863 -0.318 1.00 0.00 C ATOM 324 O SER A 22 -0.068 1.646 -0.232 1.00 0.00 O ATOM 325 CB SER A 22 1.575 4.436 0.339 1.00 0.00 C ATOM 326 OG SER A 22 2.963 4.508 0.097 1.00 0.00 O ATOM 0 H SER A 22 0.521 5.732 -1.498 1.00 0.00 H new ATOM 0 HA SER A 22 1.584 3.151 -1.394 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.172 5.437 0.494 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.386 3.871 1.252 1.00 0.00 H new ATOM 0 HG SER A 22 3.406 4.939 0.858 1.00 0.00 H new ATOM 332 N ALA A 23 -1.406 3.446 -0.009 1.00 0.00 N ATOM 333 CA ALA A 23 -2.594 2.694 0.376 1.00 0.00 C ATOM 334 C ALA A 23 -3.025 1.759 -0.750 1.00 0.00 C ATOM 335 O ALA A 23 -3.355 0.614 -0.459 1.00 0.00 O ATOM 336 CB ALA A 23 -3.743 3.630 0.785 1.00 0.00 C ATOM 0 H ALA A 23 -1.544 4.457 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.340 2.089 1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.613 3.037 1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.431 4.240 1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.001 4.277 -0.053 1.00 0.00 H new ATOM 342 N LEU A 24 -2.976 2.205 -2.014 1.00 0.00 N ATOM 343 CA LEU A 24 -3.235 1.347 -3.170 1.00 0.00 C ATOM 344 C LEU A 24 -2.280 0.153 -3.189 1.00 0.00 C ATOM 345 O LEU A 24 -2.746 -0.981 -3.275 1.00 0.00 O ATOM 346 CB LEU A 24 -3.142 2.143 -4.492 1.00 0.00 C ATOM 347 CG LEU A 24 -4.414 2.054 -5.364 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.227 2.894 -6.640 1.00 0.00 C ATOM 349 CD2 LEU A 24 -4.768 0.616 -5.763 1.00 0.00 C ATOM 0 H LEU A 24 -2.756 3.170 -2.259 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.253 0.968 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.943 3.190 -4.262 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.292 1.776 -5.067 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.236 2.439 -4.760 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.126 2.829 -7.253 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.047 3.934 -6.368 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.375 2.514 -7.204 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.670 0.620 -6.374 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.946 0.184 -6.333 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.940 0.021 -4.866 1.00 0.00 H new ATOM 361 N ARG A 25 -0.969 0.385 -3.048 1.00 0.00 N ATOM 362 CA ARG A 25 0.020 -0.701 -2.989 1.00 0.00 C ATOM 363 C ARG A 25 -0.332 -1.695 -1.890 1.00 0.00 C ATOM 364 O ARG A 25 -0.456 -2.881 -2.181 1.00 0.00 O ATOM 365 CB ARG A 25 1.458 -0.162 -2.820 1.00 0.00 C ATOM 366 CG ARG A 25 2.505 -1.084 -3.455 1.00 0.00 C ATOM 367 CD ARG A 25 2.324 -1.153 -4.980 1.00 0.00 C ATOM 368 NE ARG A 25 3.599 -1.392 -5.694 1.00 0.00 N ATOM 369 CZ ARG A 25 3.733 -1.557 -7.003 1.00 0.00 C ATOM 370 NH1 ARG A 25 2.703 -1.566 -7.813 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.930 -1.715 -7.533 1.00 0.00 N ATOM 0 H ARG A 25 -0.566 1.319 -2.972 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.012 -1.226 -3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.528 0.828 -3.271 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.677 -0.045 -1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.505 -0.721 -3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.421 -2.084 -3.029 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.621 -1.950 -5.223 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.884 -0.220 -5.333 1.00 0.00 H new ATOM 0 HE ARG A 25 4.448 -1.433 -5.130 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.761 -1.444 -7.442 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.843 -1.695 -8.815 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.757 -1.711 -6.936 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.029 -1.842 -8.540 1.00 0.00 H new ATOM 385 N ARG A 26 -0.550 -1.214 -0.659 1.00 0.00 N ATOM 386 CA ARG A 26 -0.903 -2.067 0.478 1.00 0.00 C ATOM 387 C ARG A 26 -2.213 -2.816 0.252 1.00 0.00 C ATOM 388 O ARG A 26 -2.246 -4.026 0.431 1.00 0.00 O ATOM 389 CB ARG A 26 -0.936 -1.240 1.772 1.00 0.00 C ATOM 390 CG ARG A 26 -0.642 -2.133 2.992 1.00 0.00 C ATOM 391 CD ARG A 26 0.563 -1.649 3.797 1.00 0.00 C ATOM 392 NE ARG A 26 1.349 -2.771 4.354 1.00 0.00 N ATOM 393 CZ ARG A 26 2.519 -2.669 4.961 1.00 0.00 C ATOM 394 NH1 ARG A 26 3.076 -1.500 5.186 1.00 0.00 N ATOM 395 NH2 ARG A 26 3.176 -3.739 5.348 1.00 0.00 N ATOM 0 H ARG A 26 -0.486 -0.223 -0.426 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.130 -2.829 0.577 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.201 -0.437 1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.913 -0.770 1.885 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.519 -2.159 3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.463 -3.154 2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.204 -1.040 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.221 -1.008 4.610 1.00 0.00 H new ATOM 0 HE ARG A 26 0.953 -3.707 4.262 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.605 -0.645 4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.980 -1.448 5.656 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.784 -4.666 5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.078 -3.643 5.815 1.00 0.00 H new ATOM 409 N TYR A 27 -3.267 -2.116 -0.176 1.00 0.00 N ATOM 410 CA TYR A 27 -4.585 -2.655 -0.502 1.00 0.00 C ATOM 411 C TYR A 27 -4.502 -3.745 -1.573 1.00 0.00 C ATOM 412 O TYR A 27 -5.126 -4.786 -1.423 1.00 0.00 O ATOM 413 CB TYR A 27 -5.479 -1.493 -0.953 1.00 0.00 C ATOM 414 CG TYR A 27 -6.896 -1.863 -1.349 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.821 -2.240 -0.361 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.290 -1.786 -2.699 1.00 0.00 C ATOM 417 CE1 TYR A 27 -9.149 -2.537 -0.719 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.620 -2.077 -3.061 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.555 -2.449 -2.071 1.00 0.00 C ATOM 420 OH TYR A 27 -10.843 -2.708 -2.421 1.00 0.00 O ATOM 0 H TYR A 27 -3.219 -1.106 -0.311 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.013 -3.130 0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.527 -0.762 -0.146 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.002 -1.001 -1.801 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.513 -2.302 0.672 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.573 -1.504 -3.456 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.859 -2.832 0.039 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.924 -2.016 -4.095 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.947 -2.599 -3.389 1.00 0.00 H new ATOM 430 N ILE A 28 -3.680 -3.552 -2.611 1.00 0.00 N ATOM 431 CA ILE A 28 -3.438 -4.533 -3.675 1.00 0.00 C ATOM 432 C ILE A 28 -2.631 -5.727 -3.141 1.00 0.00 C ATOM 433 O ILE A 28 -3.007 -6.878 -3.386 1.00 0.00 O ATOM 434 CB ILE A 28 -2.776 -3.829 -4.877 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.757 -2.816 -5.522 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.233 -4.823 -5.922 1.00 0.00 C ATOM 437 CD1 ILE A 28 -4.799 -3.400 -6.481 1.00 0.00 C ATOM 0 H ILE A 28 -3.152 -2.688 -2.737 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.382 -4.949 -4.026 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.913 -3.284 -4.494 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.282 -2.292 -4.724 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -3.173 -2.071 -6.063 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.778 -4.273 -6.746 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.485 -5.466 -5.458 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.051 -5.434 -6.302 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.427 -2.598 -6.868 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.293 -3.897 -7.309 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.419 -4.121 -5.949 1.00 0.00 H new ATOM 448 N ASN A 29 -1.578 -5.470 -2.352 1.00 0.00 N ATOM 449 CA ASN A 29 -0.821 -6.513 -1.661 1.00 0.00 C ATOM 450 C ASN A 29 -1.700 -7.312 -0.686 1.00 0.00 C ATOM 451 O ASN A 29 -1.438 -8.493 -0.494 1.00 0.00 O ATOM 452 CB ASN A 29 0.410 -5.908 -0.939 1.00 0.00 C ATOM 453 CG ASN A 29 1.714 -6.609 -1.282 1.00 0.00 C ATOM 454 OD1 ASN A 29 2.638 -6.023 -1.828 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.851 -7.875 -0.943 1.00 0.00 N ATOM 0 H ASN A 29 -1.229 -4.528 -2.177 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.466 -7.215 -2.416 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.493 -4.853 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.251 -5.958 0.138 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.726 -8.363 -1.136 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.082 -8.367 -0.487 1.00 0.00 H new ATOM 462 N MET A 30 -2.731 -6.690 -0.088 1.00 0.00 N ATOM 463 CA MET A 30 -3.684 -7.302 0.839 1.00 0.00 C ATOM 464 C MET A 30 -4.902 -7.951 0.149 1.00 0.00 C ATOM 465 O MET A 30 -5.458 -8.906 0.686 1.00 0.00 O ATOM 466 CB MET A 30 -4.156 -6.302 1.912 1.00 0.00 C ATOM 467 CG MET A 30 -3.316 -6.410 3.201 1.00 0.00 C ATOM 468 SD MET A 30 -2.482 -4.914 3.785 1.00 0.00 S ATOM 469 CE MET A 30 -3.876 -3.760 3.831 1.00 0.00 C ATOM 0 H MET A 30 -2.927 -5.702 -0.249 1.00 0.00 H new ATOM 0 HA MET A 30 -3.129 -8.109 1.318 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.090 -5.288 1.518 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.205 -6.486 2.145 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.969 -6.764 3.999 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.558 -7.178 3.045 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.640 -2.931 4.499 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.064 -3.376 2.828 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.764 -4.277 4.194 1.00 0.00 H new ATOM 478 N LEU A 31 -5.265 -7.508 -1.057 1.00 0.00 N ATOM 479 CA LEU A 31 -6.327 -8.093 -1.872 1.00 0.00 C ATOM 480 C LEU A 31 -5.948 -9.519 -2.270 1.00 0.00 C ATOM 481 O LEU A 31 -6.684 -10.464 -2.013 1.00 0.00 O ATOM 482 CB LEU A 31 -6.577 -7.143 -3.068 1.00 0.00 C ATOM 483 CG LEU A 31 -7.006 -7.776 -4.404 1.00 0.00 C ATOM 484 CD1 LEU A 31 -8.173 -8.775 -4.270 1.00 0.00 C ATOM 485 CD2 LEU A 31 -7.287 -6.685 -5.452 1.00 0.00 C ATOM 0 H LEU A 31 -4.814 -6.710 -1.504 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.265 -8.187 -1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.345 -6.427 -2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.663 -6.576 -3.243 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.166 -8.377 -4.752 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.420 -9.180 -5.251 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.882 -9.588 -3.605 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.044 -8.264 -3.859 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.589 -7.151 -6.390 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.086 -6.035 -5.096 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.385 -6.095 -5.614 1.00 0.00 H new ATOM 497 N THR A 32 -4.780 -9.664 -2.894 1.00 0.00 N ATOM 498 CA THR A 32 -4.267 -10.965 -3.367 1.00 0.00 C ATOM 499 C THR A 32 -3.355 -11.645 -2.325 1.00 0.00 C ATOM 500 O THR A 32 -2.853 -12.738 -2.564 1.00 0.00 O ATOM 501 CB THR A 32 -3.671 -10.810 -4.784 1.00 0.00 C ATOM 502 OG1 THR A 32 -4.724 -10.501 -5.676 1.00 0.00 O ATOM 503 CG2 THR A 32 -3.008 -12.059 -5.369 1.00 0.00 C ATOM 0 H THR A 32 -4.154 -8.883 -3.090 1.00 0.00 H new ATOM 0 HA THR A 32 -5.090 -11.672 -3.470 1.00 0.00 H new ATOM 0 HB THR A 32 -2.904 -10.042 -4.679 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.365 -10.397 -6.582 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.626 -11.835 -6.365 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.185 -12.369 -4.725 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.741 -12.863 -5.434 1.00 0.00 H new ATOM 511 N ARG A 33 -3.229 -11.085 -1.112 1.00 0.00 N ATOM 512 CA ARG A 33 -2.522 -11.687 0.038 1.00 0.00 C ATOM 513 C ARG A 33 -2.928 -13.139 0.328 1.00 0.00 C ATOM 514 O ARG A 33 -2.025 -13.959 0.464 1.00 0.00 O ATOM 515 CB ARG A 33 -2.752 -10.847 1.305 1.00 0.00 C ATOM 516 CG ARG A 33 -1.486 -10.317 1.981 1.00 0.00 C ATOM 517 CD ARG A 33 -0.897 -11.330 2.958 1.00 0.00 C ATOM 518 NE ARG A 33 0.284 -12.012 2.390 1.00 0.00 N ATOM 519 CZ ARG A 33 1.287 -12.515 3.089 1.00 0.00 C ATOM 520 NH1 ARG A 33 1.256 -12.529 4.406 1.00 0.00 N ATOM 521 NH2 ARG A 33 2.330 -13.002 2.468 1.00 0.00 N ATOM 0 H ARG A 33 -3.628 -10.172 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.468 -11.696 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.388 -10.000 1.048 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.302 -11.451 2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.744 -10.072 1.221 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.717 -9.393 2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.616 -10.824 3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.655 -12.069 3.217 1.00 0.00 H new ATOM 0 HE ARG A 33 0.329 -12.102 1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.450 -12.148 4.901 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.038 -12.921 4.930 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.367 -12.993 1.449 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.106 -13.391 3.003 1.00 0.00 H new ATOM 535 N PRO A 34 -4.228 -13.478 0.434 1.00 0.00 N ATOM 536 CA PRO A 34 -4.677 -14.856 0.606 1.00 0.00 C ATOM 537 C PRO A 34 -4.691 -15.667 -0.698 1.00 0.00 C ATOM 538 O PRO A 34 -5.162 -16.803 -0.696 1.00 0.00 O ATOM 539 CB PRO A 34 -6.066 -14.756 1.248 1.00 0.00 C ATOM 540 CG PRO A 34 -6.615 -13.409 0.781 1.00 0.00 C ATOM 541 CD PRO A 34 -5.392 -12.584 0.399 1.00 0.00 C ATOM 0 HA PRO A 34 -3.980 -15.409 1.236 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -6.709 -15.577 0.930 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.004 -14.802 2.335 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.287 -13.532 -0.068 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.186 -12.922 1.571 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.515 -12.154 -0.595 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.258 -11.753 1.092 1.00 0.00 H new ATOM 549 N ARG A 35 -4.140 -15.109 -1.793 1.00 0.00 N ATOM 550 CA ARG A 35 -3.989 -15.724 -3.114 1.00 0.00 C ATOM 551 C ARG A 35 -5.344 -16.067 -3.747 1.00 0.00 C ATOM 552 O ARG A 35 -5.744 -17.226 -3.832 1.00 0.00 O ATOM 553 CB ARG A 35 -2.994 -16.907 -2.995 1.00 0.00 C ATOM 554 CG ARG A 35 -1.675 -16.691 -3.735 1.00 0.00 C ATOM 555 CD ARG A 35 -1.693 -17.360 -5.113 1.00 0.00 C ATOM 556 NE ARG A 35 -0.321 -17.535 -5.625 1.00 0.00 N ATOM 557 CZ ARG A 35 0.038 -18.253 -6.674 1.00 0.00 C ATOM 558 NH1 ARG A 35 -0.848 -18.792 -7.481 1.00 0.00 N ATOM 559 NH2 ARG A 35 1.314 -18.452 -6.918 1.00 0.00 N ATOM 0 H ARG A 35 -3.768 -14.160 -1.771 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.558 -15.015 -3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.782 -17.084 -1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.471 -17.808 -3.380 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.491 -15.623 -3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.853 -17.095 -3.143 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.188 -18.329 -5.046 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.272 -16.754 -5.810 1.00 0.00 H new ATOM 0 HE ARG A 35 0.423 -17.055 -5.120 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.844 -18.661 -7.305 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.540 -19.341 -8.283 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.020 -18.053 -6.299 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.598 -19.005 -7.726 1.00 0.00 H new ATOM 573 N TYR A 36 -6.044 -15.034 -4.218 1.00 0.00 N ATOM 574 CA TYR A 36 -7.402 -15.162 -4.762 1.00 0.00 C ATOM 575 C TYR A 36 -7.625 -14.193 -5.930 1.00 0.00 C ATOM 576 O TYR A 36 -7.228 -13.037 -5.892 1.00 0.00 O ATOM 577 CB TYR A 36 -8.425 -14.929 -3.634 1.00 0.00 C ATOM 578 CG TYR A 36 -9.366 -16.102 -3.393 1.00 0.00 C ATOM 579 CD1 TYR A 36 -10.131 -16.620 -4.454 1.00 0.00 C ATOM 580 CD2 TYR A 36 -9.460 -16.679 -2.111 1.00 0.00 C ATOM 581 CE1 TYR A 36 -10.981 -17.727 -4.243 1.00 0.00 C ATOM 582 CE2 TYR A 36 -10.319 -17.774 -1.891 1.00 0.00 C ATOM 583 CZ TYR A 36 -11.074 -18.305 -2.956 1.00 0.00 C ATOM 584 OH TYR A 36 -11.874 -19.383 -2.744 1.00 0.00 O ATOM 0 H TYR A 36 -5.685 -14.079 -4.234 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.535 -16.169 -5.157 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -7.888 -14.713 -2.710 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.017 -14.046 -3.873 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -10.068 -16.169 -5.433 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.873 -16.282 -1.296 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -11.558 -18.131 -5.062 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -10.399 -18.207 -0.905 1.00 0.00 H new ATOM 0 HH TYR A 36 -11.818 -19.652 -1.803 1.00 0.00 H new HETATM 594 N NH2 A 37 -8.292 -14.625 -6.989 1.00 0.00 N TER 597 NH2 A 37