USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 492 hydrogens (0 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 Set 1.1: A 37 THR OG1 : rot 86:sc= 0.0665 USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= 0.0635 USER MOD Single : A 3 MET CE :methyl 154:sc= -0.274 (180deg=-1.08) USER MOD Single : A 12 THR OG1 : rot -33:sc= 0.298 USER MOD Single : A 25 GLN : amide:sc= -1.33! X(o=-1.3!,f=-0.89) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -0.899 K(o=1.3,f=-9.4!) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N MET A 3 9.287 0.010 10.818 1.00 33.13 N ATOM 21 CA MET A 3 8.957 -0.056 9.402 1.00 53.40 C ATOM 22 C MET A 3 8.097 -1.279 9.141 1.00 72.20 C ATOM 23 O MET A 3 8.172 -2.259 9.882 1.00 73.45 O ATOM 24 CB MET A 3 10.222 -0.137 8.540 1.00 64.11 C ATOM 25 CG MET A 3 11.211 1.000 8.753 1.00 10.02 C ATOM 26 SD MET A 3 12.078 0.896 10.333 1.00 25.35 S ATOM 27 CE MET A 3 12.884 -0.698 10.178 1.00 31.04 C ATOM 0 HA MET A 3 8.415 0.852 9.136 1.00 53.40 H new ATOM 0 HB2 MET A 3 10.725 -1.082 8.746 1.00 64.11 H new ATOM 0 HB3 MET A 3 9.929 -0.154 7.490 1.00 64.11 H new ATOM 0 HG2 MET A 3 11.941 0.995 7.944 1.00 10.02 H new ATOM 0 HG3 MET A 3 10.680 1.951 8.698 1.00 10.02 H new ATOM 0 HE1 MET A 3 13.778 -0.716 10.802 1.00 31.04 H new ATOM 0 HE2 MET A 3 12.201 -1.484 10.500 1.00 31.04 H new ATOM 0 HE3 MET A 3 13.164 -0.865 9.138 1.00 31.04 H new ATOM 37 N ALA A 4 7.293 -1.235 8.091 1.00 32.31 N ATOM 38 CA ALA A 4 6.439 -2.361 7.755 1.00 12.11 C ATOM 39 C ALA A 4 7.216 -3.413 6.974 1.00 35.54 C ATOM 40 O ALA A 4 6.975 -3.636 5.788 1.00 14.54 O ATOM 41 CB ALA A 4 5.220 -1.897 6.973 1.00 70.22 C ATOM 0 H ALA A 4 7.214 -0.437 7.461 1.00 32.31 H new ATOM 0 HA ALA A 4 6.093 -2.816 8.683 1.00 12.11 H new ATOM 0 HB1 ALA A 4 4.594 -2.756 6.732 1.00 70.22 H new ATOM 0 HB2 ALA A 4 4.649 -1.190 7.575 1.00 70.22 H new ATOM 0 HB3 ALA A 4 5.542 -1.412 6.051 1.00 70.22 H new ATOM 47 N PHE A 5 8.169 -4.041 7.649 1.00 73.33 N ATOM 48 CA PHE A 5 8.957 -5.110 7.056 1.00 71.14 C ATOM 49 C PHE A 5 9.012 -6.301 8.000 1.00 34.53 C ATOM 50 O PHE A 5 10.087 -6.739 8.409 1.00 23.42 O ATOM 51 CB PHE A 5 10.381 -4.642 6.733 1.00 0.12 C ATOM 52 CG PHE A 5 10.464 -3.604 5.649 1.00 42.10 C ATOM 53 CD1 PHE A 5 10.322 -3.959 4.317 1.00 72.11 C ATOM 54 CD2 PHE A 5 10.700 -2.276 5.960 1.00 55.43 C ATOM 55 CE1 PHE A 5 10.411 -3.007 3.317 1.00 12.20 C ATOM 56 CE2 PHE A 5 10.791 -1.320 4.967 1.00 62.14 C ATOM 57 CZ PHE A 5 10.647 -1.687 3.644 1.00 31.43 C ATOM 0 H PHE A 5 8.415 -3.825 8.615 1.00 73.33 H new ATOM 0 HA PHE A 5 8.475 -5.403 6.124 1.00 71.14 H new ATOM 0 HB2 PHE A 5 10.832 -4.239 7.640 1.00 0.12 H new ATOM 0 HB3 PHE A 5 10.976 -5.506 6.438 1.00 0.12 H new ATOM 0 HD1 PHE A 5 10.140 -4.991 4.056 1.00 72.11 H new ATOM 0 HD2 PHE A 5 10.815 -1.983 6.993 1.00 55.43 H new ATOM 0 HE1 PHE A 5 10.296 -3.296 2.283 1.00 12.20 H new ATOM 0 HE2 PHE A 5 10.974 -0.287 5.225 1.00 62.14 H new ATOM 0 HZ PHE A 5 10.719 -0.942 2.866 1.00 31.43 H new ATOM 67 N ASP A 6 7.843 -6.809 8.351 1.00 42.44 N ATOM 68 CA ASP A 6 7.746 -7.993 9.191 1.00 71.53 C ATOM 69 C ASP A 6 6.857 -9.021 8.511 1.00 3.33 C ATOM 70 O ASP A 6 7.284 -10.139 8.229 1.00 64.12 O ATOM 71 CB ASP A 6 7.185 -7.634 10.568 1.00 54.32 C ATOM 72 CG ASP A 6 7.228 -8.797 11.543 1.00 35.31 C ATOM 73 OD1 ASP A 6 8.319 -9.100 12.069 1.00 55.41 O ATOM 74 OD2 ASP A 6 6.170 -9.406 11.801 1.00 11.24 O ATOM 0 H ASP A 6 6.944 -6.419 8.067 1.00 42.44 H new ATOM 0 HA ASP A 6 8.742 -8.412 9.331 1.00 71.53 H new ATOM 0 HB2 ASP A 6 7.752 -6.799 10.980 1.00 54.32 H new ATOM 0 HB3 ASP A 6 6.155 -7.296 10.458 1.00 54.32 H new ATOM 79 N GLY A 7 5.624 -8.622 8.230 1.00 64.32 N ATOM 80 CA GLY A 7 4.712 -9.480 7.501 1.00 72.05 C ATOM 81 C GLY A 7 3.989 -10.451 8.407 1.00 62.13 C ATOM 82 O GLY A 7 4.223 -10.473 9.616 1.00 1.22 O ATOM 0 H GLY A 7 5.238 -7.716 8.495 1.00 64.32 H new ATOM 0 HA2 GLY A 7 3.982 -8.866 6.974 1.00 72.05 H new ATOM 0 HA3 GLY A 7 5.266 -10.036 6.745 1.00 72.05 H new ATOM 86 N GLU A 8 3.115 -11.257 7.836 1.00 25.35 N ATOM 87 CA GLU A 8 2.369 -12.224 8.618 1.00 63.04 C ATOM 88 C GLU A 8 2.582 -13.632 8.059 1.00 52.44 C ATOM 89 O GLU A 8 3.411 -13.835 7.172 1.00 75.04 O ATOM 90 CB GLU A 8 0.885 -11.851 8.640 1.00 20.14 C ATOM 91 CG GLU A 8 0.124 -12.468 9.800 1.00 3.35 C ATOM 92 CD GLU A 8 -1.316 -12.017 9.866 1.00 14.11 C ATOM 93 OE1 GLU A 8 -2.123 -12.467 9.029 1.00 71.32 O ATOM 94 OE2 GLU A 8 -1.650 -11.220 10.764 1.00 42.33 O ATOM 0 H GLU A 8 2.905 -11.262 6.838 1.00 25.35 H new ATOM 0 HA GLU A 8 2.734 -12.213 9.645 1.00 63.04 H new ATOM 0 HB2 GLU A 8 0.792 -10.766 8.690 1.00 20.14 H new ATOM 0 HB3 GLU A 8 0.425 -12.168 7.704 1.00 20.14 H new ATOM 0 HG2 GLU A 8 0.155 -13.554 9.712 1.00 3.35 H new ATOM 0 HG3 GLU A 8 0.623 -12.210 10.734 1.00 3.35 H new ATOM 101 N ASP A 9 1.834 -14.596 8.578 1.00 70.22 N ATOM 102 CA ASP A 9 2.005 -15.992 8.195 1.00 42.14 C ATOM 103 C ASP A 9 1.369 -16.284 6.843 1.00 65.54 C ATOM 104 O ASP A 9 1.559 -17.365 6.286 1.00 72.44 O ATOM 105 CB ASP A 9 1.410 -16.921 9.256 1.00 20.11 C ATOM 106 CG ASP A 9 2.131 -16.815 10.583 1.00 74.32 C ATOM 107 OD1 ASP A 9 3.130 -17.538 10.783 1.00 31.23 O ATOM 108 OD2 ASP A 9 1.705 -15.999 11.431 1.00 43.54 O ATOM 0 H ASP A 9 1.100 -14.437 9.268 1.00 70.22 H new ATOM 0 HA ASP A 9 3.076 -16.176 8.116 1.00 42.14 H new ATOM 0 HB2 ASP A 9 0.356 -16.680 9.397 1.00 20.11 H new ATOM 0 HB3 ASP A 9 1.456 -17.951 8.901 1.00 20.11 H new ATOM 113 N GLU A 10 0.613 -15.328 6.316 1.00 3.42 N ATOM 114 CA GLU A 10 0.050 -15.467 4.981 1.00 44.20 C ATOM 115 C GLU A 10 1.069 -15.056 3.933 1.00 23.13 C ATOM 116 O GLU A 10 1.201 -13.876 3.606 1.00 73.13 O ATOM 117 CB GLU A 10 -1.226 -14.639 4.808 1.00 64.30 C ATOM 118 CG GLU A 10 -2.443 -15.230 5.491 1.00 54.11 C ATOM 119 CD GLU A 10 -3.728 -14.577 5.028 1.00 63.34 C ATOM 120 OE1 GLU A 10 -4.194 -14.891 3.913 1.00 62.44 O ATOM 121 OE2 GLU A 10 -4.280 -13.743 5.769 1.00 21.02 O ATOM 0 H GLU A 10 0.378 -14.455 6.789 1.00 3.42 H new ATOM 0 HA GLU A 10 -0.210 -16.517 4.849 1.00 44.20 H new ATOM 0 HB2 GLU A 10 -1.053 -13.637 5.201 1.00 64.30 H new ATOM 0 HB3 GLU A 10 -1.436 -14.532 3.744 1.00 64.30 H new ATOM 0 HG2 GLU A 10 -2.487 -16.300 5.289 1.00 54.11 H new ATOM 0 HG3 GLU A 10 -2.345 -15.113 6.570 1.00 54.11 H new ATOM 128 N VAL A 11 1.802 -16.032 3.422 1.00 42.34 N ATOM 129 CA VAL A 11 2.799 -15.774 2.403 1.00 11.45 C ATOM 130 C VAL A 11 2.117 -15.553 1.058 1.00 21.15 C ATOM 131 O VAL A 11 1.900 -16.489 0.285 1.00 42.32 O ATOM 132 CB VAL A 11 3.817 -16.929 2.293 1.00 62.22 C ATOM 133 CG1 VAL A 11 4.949 -16.565 1.345 1.00 23.31 C ATOM 134 CG2 VAL A 11 4.365 -17.293 3.666 1.00 32.14 C ATOM 0 H VAL A 11 1.723 -17.011 3.699 1.00 42.34 H new ATOM 0 HA VAL A 11 3.346 -14.876 2.691 1.00 11.45 H new ATOM 0 HB VAL A 11 3.300 -17.799 1.887 1.00 62.22 H new ATOM 0 HG11 VAL A 11 5.653 -17.395 1.284 1.00 23.31 H new ATOM 0 HG12 VAL A 11 4.543 -16.361 0.354 1.00 23.31 H new ATOM 0 HG13 VAL A 11 5.463 -15.679 1.716 1.00 23.31 H new ATOM 0 HG21 VAL A 11 5.081 -18.109 3.567 1.00 32.14 H new ATOM 0 HG22 VAL A 11 4.861 -16.426 4.101 1.00 32.14 H new ATOM 0 HG23 VAL A 11 3.546 -17.605 4.314 1.00 32.14 H new ATOM 144 N THR A 12 1.735 -14.314 0.809 1.00 72.51 N ATOM 145 CA THR A 12 1.028 -13.960 -0.408 1.00 3.12 C ATOM 146 C THR A 12 1.948 -13.183 -1.356 1.00 33.32 C ATOM 147 O THR A 12 1.557 -12.798 -2.457 1.00 53.44 O ATOM 148 CB THR A 12 -0.235 -13.130 -0.073 1.00 63.53 C ATOM 149 OG1 THR A 12 -1.040 -12.942 -1.241 1.00 53.34 O ATOM 150 CG2 THR A 12 0.138 -11.774 0.518 1.00 62.21 C ATOM 0 H THR A 12 1.904 -13.530 1.439 1.00 72.51 H new ATOM 0 HA THR A 12 0.717 -14.877 -0.909 1.00 3.12 H new ATOM 0 HB THR A 12 -0.807 -13.687 0.669 1.00 63.53 H new ATOM 0 HG1 THR A 12 -0.462 -12.879 -2.030 1.00 53.34 H new ATOM 0 HG21 THR A 12 -0.769 -11.213 0.743 1.00 62.21 H new ATOM 0 HG22 THR A 12 0.710 -11.921 1.434 1.00 62.21 H new ATOM 0 HG23 THR A 12 0.740 -11.217 -0.200 1.00 62.21 H new ATOM 158 N GLY A 13 3.181 -12.974 -0.918 1.00 72.51 N ATOM 159 CA GLY A 13 4.141 -12.246 -1.716 1.00 74.24 C ATOM 160 C GLY A 13 5.156 -11.538 -0.848 1.00 44.14 C ATOM 161 O GLY A 13 5.042 -11.574 0.376 1.00 64.44 O ATOM 0 H GLY A 13 3.534 -13.299 -0.018 1.00 72.51 H new ATOM 0 HA2 GLY A 13 4.653 -12.934 -2.389 1.00 74.24 H new ATOM 0 HA3 GLY A 13 3.621 -11.518 -2.338 1.00 74.24 H new ATOM 165 N PRO A 14 6.158 -10.889 -1.445 1.00 31.11 N ATOM 166 CA PRO A 14 7.195 -10.186 -0.698 1.00 1.20 C ATOM 167 C PRO A 14 6.692 -8.858 -0.143 1.00 3.51 C ATOM 168 O PRO A 14 6.363 -8.746 1.038 1.00 10.24 O ATOM 169 CB PRO A 14 8.308 -9.949 -1.733 1.00 44.44 C ATOM 170 CG PRO A 14 7.857 -10.618 -2.995 1.00 41.23 C ATOM 171 CD PRO A 14 6.369 -10.785 -2.891 1.00 55.33 C ATOM 0 HA PRO A 14 7.529 -10.758 0.167 1.00 1.20 H new ATOM 0 HB2 PRO A 14 8.469 -8.883 -1.894 1.00 44.44 H new ATOM 0 HB3 PRO A 14 9.254 -10.366 -1.389 1.00 44.44 H new ATOM 0 HG2 PRO A 14 8.118 -10.017 -3.866 1.00 41.23 H new ATOM 0 HG3 PRO A 14 8.347 -11.584 -3.116 1.00 41.23 H new ATOM 0 HD2 PRO A 14 5.835 -9.936 -3.318 1.00 55.33 H new ATOM 0 HD3 PRO A 14 6.024 -11.676 -3.416 1.00 55.33 H new ATOM 179 N ASP A 15 6.595 -7.868 -1.020 1.00 4.44 N ATOM 180 CA ASP A 15 6.162 -6.527 -0.644 1.00 74.12 C ATOM 181 C ASP A 15 4.677 -6.505 -0.305 1.00 51.22 C ATOM 182 O ASP A 15 4.251 -5.792 0.606 1.00 44.31 O ATOM 183 CB ASP A 15 6.459 -5.547 -1.786 1.00 1.22 C ATOM 184 CG ASP A 15 5.881 -6.015 -3.110 1.00 22.44 C ATOM 185 OD1 ASP A 15 6.379 -7.032 -3.645 1.00 11.11 O ATOM 186 OD2 ASP A 15 4.928 -5.385 -3.608 1.00 4.15 O ATOM 0 H ASP A 15 6.814 -7.971 -2.011 1.00 4.44 H new ATOM 0 HA ASP A 15 6.714 -6.224 0.245 1.00 74.12 H new ATOM 0 HB2 ASP A 15 6.048 -4.568 -1.538 1.00 1.22 H new ATOM 0 HB3 ASP A 15 7.537 -5.424 -1.886 1.00 1.22 H new ATOM 191 N ALA A 16 3.906 -7.310 -1.027 1.00 75.45 N ATOM 192 CA ALA A 16 2.462 -7.391 -0.833 1.00 70.54 C ATOM 193 C ALA A 16 2.110 -7.694 0.619 1.00 52.30 C ATOM 194 O ALA A 16 1.291 -7.005 1.223 1.00 33.52 O ATOM 195 CB ALA A 16 1.870 -8.449 -1.752 1.00 52.00 C ATOM 0 H ALA A 16 4.262 -7.923 -1.761 1.00 75.45 H new ATOM 0 HA ALA A 16 2.034 -6.420 -1.082 1.00 70.54 H new ATOM 0 HB1 ALA A 16 0.792 -8.502 -1.599 1.00 52.00 H new ATOM 0 HB2 ALA A 16 2.077 -8.187 -2.790 1.00 52.00 H new ATOM 0 HB3 ALA A 16 2.316 -9.418 -1.526 1.00 52.00 H new ATOM 201 N ASP A 17 2.757 -8.710 1.176 1.00 60.53 N ATOM 202 CA ASP A 17 2.491 -9.146 2.547 1.00 3.43 C ATOM 203 C ASP A 17 2.889 -8.073 3.561 1.00 41.45 C ATOM 204 O ASP A 17 2.134 -7.769 4.488 1.00 44.51 O ATOM 205 CB ASP A 17 3.229 -10.466 2.818 1.00 43.24 C ATOM 206 CG ASP A 17 3.630 -10.660 4.270 1.00 71.11 C ATOM 207 OD1 ASP A 17 2.746 -10.860 5.125 1.00 33.01 O ATOM 208 OD2 ASP A 17 4.849 -10.629 4.550 1.00 32.14 O ATOM 0 H ASP A 17 3.476 -9.253 0.698 1.00 60.53 H new ATOM 0 HA ASP A 17 1.419 -9.309 2.660 1.00 3.43 H new ATOM 0 HB2 ASP A 17 2.592 -11.296 2.513 1.00 43.24 H new ATOM 0 HB3 ASP A 17 4.123 -10.505 2.196 1.00 43.24 H new ATOM 213 N ARG A 18 4.053 -7.471 3.350 1.00 45.13 N ATOM 214 CA ARG A 18 4.586 -6.479 4.279 1.00 30.15 C ATOM 215 C ARG A 18 3.686 -5.250 4.340 1.00 5.13 C ATOM 216 O ARG A 18 3.417 -4.717 5.417 1.00 32.41 O ATOM 217 CB ARG A 18 6.004 -6.071 3.859 1.00 21.53 C ATOM 218 CG ARG A 18 6.935 -7.257 3.655 1.00 43.21 C ATOM 219 CD ARG A 18 7.140 -8.040 4.941 1.00 54.53 C ATOM 220 NE ARG A 18 7.273 -9.474 4.691 1.00 60.41 N ATOM 221 CZ ARG A 18 8.431 -10.135 4.645 1.00 55.42 C ATOM 222 NH1 ARG A 18 9.578 -9.499 4.853 1.00 44.31 N ATOM 223 NH2 ARG A 18 8.439 -11.437 4.387 1.00 43.43 N ATOM 0 H ARG A 18 4.648 -7.652 2.542 1.00 45.13 H new ATOM 0 HA ARG A 18 4.622 -6.927 5.272 1.00 30.15 H new ATOM 0 HB2 ARG A 18 5.951 -5.496 2.934 1.00 21.53 H new ATOM 0 HB3 ARG A 18 6.426 -5.413 4.619 1.00 21.53 H new ATOM 0 HG2 ARG A 18 6.523 -7.915 2.890 1.00 43.21 H new ATOM 0 HG3 ARG A 18 7.898 -6.904 3.287 1.00 43.21 H new ATOM 0 HD2 ARG A 18 8.033 -7.676 5.449 1.00 54.53 H new ATOM 0 HD3 ARG A 18 6.298 -7.865 5.611 1.00 54.53 H new ATOM 0 HE ARG A 18 6.417 -10.009 4.541 1.00 60.41 H new ATOM 0 HH11 ARG A 18 9.578 -8.498 5.050 1.00 44.31 H new ATOM 0 HH12 ARG A 18 10.459 -10.011 4.816 1.00 44.31 H new ATOM 0 HH21 ARG A 18 7.561 -11.930 4.224 1.00 43.43 H new ATOM 0 HH22 ARG A 18 9.323 -11.944 4.351 1.00 43.43 H new ATOM 237 N ALA A 19 3.205 -4.817 3.182 1.00 23.40 N ATOM 238 CA ALA A 19 2.384 -3.618 3.102 1.00 54.04 C ATOM 239 C ALA A 19 0.930 -3.893 3.475 1.00 51.33 C ATOM 240 O ALA A 19 0.271 -3.045 4.077 1.00 25.13 O ATOM 241 CB ALA A 19 2.468 -3.016 1.711 1.00 52.20 C ATOM 0 H ALA A 19 3.369 -5.278 2.287 1.00 23.40 H new ATOM 0 HA ALA A 19 2.776 -2.904 3.827 1.00 54.04 H new ATOM 0 HB1 ALA A 19 1.849 -2.120 1.664 1.00 52.20 H new ATOM 0 HB2 ALA A 19 3.503 -2.755 1.490 1.00 52.20 H new ATOM 0 HB3 ALA A 19 2.112 -3.741 0.979 1.00 52.20 H new ATOM 247 N ARG A 20 0.430 -5.075 3.126 1.00 52.51 N ATOM 248 CA ARG A 20 -0.955 -5.436 3.421 1.00 70.01 C ATOM 249 C ARG A 20 -1.169 -5.527 4.933 1.00 11.14 C ATOM 250 O ARG A 20 -2.272 -5.299 5.433 1.00 11.32 O ATOM 251 CB ARG A 20 -1.326 -6.763 2.753 1.00 53.41 C ATOM 252 CG ARG A 20 -2.814 -7.080 2.800 1.00 64.35 C ATOM 253 CD ARG A 20 -3.105 -8.525 2.415 1.00 62.24 C ATOM 254 NE ARG A 20 -3.477 -9.330 3.579 1.00 45.40 N ATOM 255 CZ ARG A 20 -3.698 -10.645 3.548 1.00 73.23 C ATOM 256 NH1 ARG A 20 -3.547 -11.332 2.420 1.00 13.43 N ATOM 257 NH2 ARG A 20 -4.079 -11.273 4.655 1.00 32.54 N ATOM 0 H ARG A 20 0.961 -5.798 2.640 1.00 52.51 H new ATOM 0 HA ARG A 20 -1.603 -4.657 3.019 1.00 70.01 H new ATOM 0 HB2 ARG A 20 -1.002 -6.738 1.713 1.00 53.41 H new ATOM 0 HB3 ARG A 20 -0.777 -7.570 3.239 1.00 53.41 H new ATOM 0 HG2 ARG A 20 -3.193 -6.890 3.804 1.00 64.35 H new ATOM 0 HG3 ARG A 20 -3.348 -6.411 2.125 1.00 64.35 H new ATOM 0 HD2 ARG A 20 -3.911 -8.551 1.682 1.00 62.24 H new ATOM 0 HD3 ARG A 20 -2.226 -8.959 1.938 1.00 62.24 H new ATOM 0 HE ARG A 20 -3.574 -8.853 4.475 1.00 45.40 H new ATOM 0 HH11 ARG A 20 -3.259 -10.854 1.566 1.00 13.43 H new ATOM 0 HH12 ARG A 20 -3.719 -12.337 2.408 1.00 13.43 H new ATOM 0 HH21 ARG A 20 -4.201 -10.750 5.522 1.00 32.54 H new ATOM 0 HH22 ARG A 20 -4.250 -12.278 4.638 1.00 32.54 H new ATOM 271 N ALA A 21 -0.105 -5.860 5.656 1.00 45.45 N ATOM 272 CA ALA A 21 -0.156 -5.906 7.110 1.00 62.25 C ATOM 273 C ALA A 21 -0.342 -4.506 7.690 1.00 53.40 C ATOM 274 O ALA A 21 -1.074 -4.315 8.659 1.00 75.21 O ATOM 275 CB ALA A 21 1.106 -6.549 7.664 1.00 25.15 C ATOM 0 H ALA A 21 0.802 -6.102 5.258 1.00 45.45 H new ATOM 0 HA ALA A 21 -1.013 -6.512 7.404 1.00 62.25 H new ATOM 0 HB1 ALA A 21 1.053 -6.576 8.752 1.00 25.15 H new ATOM 0 HB2 ALA A 21 1.196 -7.565 7.280 1.00 25.15 H new ATOM 0 HB3 ALA A 21 1.975 -5.967 7.358 1.00 25.15 H new ATOM 281 N ALA A 22 0.310 -3.525 7.076 1.00 33.45 N ATOM 282 CA ALA A 22 0.216 -2.142 7.526 1.00 24.33 C ATOM 283 C ALA A 22 -1.111 -1.518 7.107 1.00 21.11 C ATOM 284 O ALA A 22 -1.652 -0.650 7.797 1.00 31.43 O ATOM 285 CB ALA A 22 1.379 -1.328 6.979 1.00 11.31 C ATOM 0 H ALA A 22 0.911 -3.663 6.263 1.00 33.45 H new ATOM 0 HA ALA A 22 0.264 -2.137 8.615 1.00 24.33 H new ATOM 0 HB1 ALA A 22 1.295 -0.297 7.323 1.00 11.31 H new ATOM 0 HB2 ALA A 22 2.319 -1.753 7.332 1.00 11.31 H new ATOM 0 HB3 ALA A 22 1.357 -1.349 5.889 1.00 11.31 H new ATOM 291 N ALA A 23 -1.629 -1.979 5.973 1.00 31.50 N ATOM 292 CA ALA A 23 -2.889 -1.497 5.424 1.00 31.50 C ATOM 293 C ALA A 23 -4.039 -1.634 6.420 1.00 42.12 C ATOM 294 O ALA A 23 -4.922 -0.777 6.478 1.00 61.04 O ATOM 295 CB ALA A 23 -3.210 -2.264 4.151 1.00 23.12 C ATOM 0 H ALA A 23 -1.183 -2.701 5.407 1.00 31.50 H new ATOM 0 HA ALA A 23 -2.776 -0.435 5.204 1.00 31.50 H new ATOM 0 HB1 ALA A 23 -4.153 -1.905 3.738 1.00 23.12 H new ATOM 0 HB2 ALA A 23 -2.413 -2.111 3.423 1.00 23.12 H new ATOM 0 HB3 ALA A 23 -3.294 -3.327 4.378 1.00 23.12 H new ATOM 301 N VAL A 24 -4.013 -2.706 7.206 1.00 10.12 N ATOM 302 CA VAL A 24 -5.078 -2.997 8.164 1.00 63.14 C ATOM 303 C VAL A 24 -5.308 -1.831 9.131 1.00 35.03 C ATOM 304 O VAL A 24 -6.449 -1.490 9.449 1.00 64.12 O ATOM 305 CB VAL A 24 -4.761 -4.271 8.983 1.00 52.14 C ATOM 306 CG1 VAL A 24 -5.892 -4.598 9.945 1.00 2.24 C ATOM 307 CG2 VAL A 24 -4.490 -5.447 8.059 1.00 22.02 C ATOM 0 H VAL A 24 -3.260 -3.394 7.199 1.00 10.12 H new ATOM 0 HA VAL A 24 -5.984 -3.155 7.580 1.00 63.14 H new ATOM 0 HB VAL A 24 -3.863 -4.078 9.571 1.00 52.14 H new ATOM 0 HG11 VAL A 24 -5.643 -5.498 10.507 1.00 2.24 H new ATOM 0 HG12 VAL A 24 -6.035 -3.766 10.635 1.00 2.24 H new ATOM 0 HG13 VAL A 24 -6.811 -4.765 9.383 1.00 2.24 H new ATOM 0 HG21 VAL A 24 -4.269 -6.333 8.654 1.00 22.02 H new ATOM 0 HG22 VAL A 24 -5.368 -5.634 7.441 1.00 22.02 H new ATOM 0 HG23 VAL A 24 -3.638 -5.218 7.419 1.00 22.02 H new ATOM 317 N GLN A 25 -4.223 -1.217 9.577 1.00 64.14 N ATOM 318 CA GLN A 25 -4.300 -0.142 10.560 1.00 73.32 C ATOM 319 C GLN A 25 -4.514 1.211 9.887 1.00 14.12 C ATOM 320 O GLN A 25 -4.833 2.200 10.545 1.00 22.02 O ATOM 321 CB GLN A 25 -3.035 -0.103 11.431 1.00 71.21 C ATOM 322 CG GLN A 25 -2.841 -1.333 12.303 1.00 22.41 C ATOM 323 CD GLN A 25 -2.352 -2.541 11.525 1.00 33.31 C ATOM 324 OE1 GLN A 25 -2.711 -3.674 11.828 1.00 72.14 O ATOM 325 NE2 GLN A 25 -1.504 -2.306 10.535 1.00 72.21 N ATOM 0 H GLN A 25 -3.276 -1.444 9.274 1.00 64.14 H new ATOM 0 HA GLN A 25 -5.159 -0.346 11.199 1.00 73.32 H new ATOM 0 HB2 GLN A 25 -2.165 0.011 10.784 1.00 71.21 H new ATOM 0 HB3 GLN A 25 -3.074 0.779 12.070 1.00 71.21 H new ATOM 0 HG2 GLN A 25 -2.126 -1.103 13.093 1.00 22.41 H new ATOM 0 HG3 GLN A 25 -3.785 -1.579 12.790 1.00 22.41 H new ATOM 0 HE21 GLN A 25 -1.230 -1.348 10.314 1.00 72.21 H new ATOM 0 HE22 GLN A 25 -1.125 -3.083 9.993 1.00 72.21 H new ATOM 334 N ALA A 26 -4.333 1.252 8.576 1.00 60.24 N ATOM 335 CA ALA A 26 -4.479 2.494 7.832 1.00 63.23 C ATOM 336 C ALA A 26 -5.921 2.700 7.386 1.00 64.23 C ATOM 337 O ALA A 26 -6.415 3.827 7.353 1.00 62.21 O ATOM 338 CB ALA A 26 -3.548 2.503 6.630 1.00 14.13 C ATOM 0 H ALA A 26 -4.086 0.443 8.007 1.00 60.24 H new ATOM 0 HA ALA A 26 -4.209 3.317 8.493 1.00 63.23 H new ATOM 0 HB1 ALA A 26 -3.669 3.438 6.083 1.00 14.13 H new ATOM 0 HB2 ALA A 26 -2.516 2.411 6.968 1.00 14.13 H new ATOM 0 HB3 ALA A 26 -3.791 1.666 5.975 1.00 14.13 H new ATOM 344 N VAL A 27 -6.602 1.609 7.062 1.00 71.54 N ATOM 345 CA VAL A 27 -7.980 1.687 6.598 1.00 42.21 C ATOM 346 C VAL A 27 -8.952 1.562 7.774 1.00 15.12 C ATOM 347 O VAL A 27 -8.816 0.671 8.618 1.00 42.41 O ATOM 348 CB VAL A 27 -8.283 0.607 5.527 1.00 74.33 C ATOM 349 CG1 VAL A 27 -8.143 -0.799 6.098 1.00 45.14 C ATOM 350 CG2 VAL A 27 -9.662 0.815 4.915 1.00 4.52 C ATOM 0 H VAL A 27 -6.224 0.663 7.112 1.00 71.54 H new ATOM 0 HA VAL A 27 -8.116 2.663 6.133 1.00 42.21 H new ATOM 0 HB VAL A 27 -7.543 0.714 4.733 1.00 74.33 H new ATOM 0 HG11 VAL A 27 -8.362 -1.531 5.321 1.00 45.14 H new ATOM 0 HG12 VAL A 27 -7.125 -0.946 6.458 1.00 45.14 H new ATOM 0 HG13 VAL A 27 -8.842 -0.927 6.925 1.00 45.14 H new ATOM 0 HG21 VAL A 27 -9.848 0.044 4.167 1.00 4.52 H new ATOM 0 HG22 VAL A 27 -10.420 0.754 5.696 1.00 4.52 H new ATOM 0 HG23 VAL A 27 -9.706 1.796 4.443 1.00 4.52 H new ATOM 360 N PRO A 28 -9.927 2.479 7.868 1.00 62.34 N ATOM 361 CA PRO A 28 -10.936 2.446 8.927 1.00 60.31 C ATOM 362 C PRO A 28 -11.929 1.296 8.751 1.00 12.51 C ATOM 363 O PRO A 28 -12.979 1.454 8.126 1.00 70.31 O ATOM 364 CB PRO A 28 -11.642 3.799 8.799 1.00 35.00 C ATOM 365 CG PRO A 28 -11.440 4.200 7.379 1.00 73.40 C ATOM 366 CD PRO A 28 -10.111 3.631 6.965 1.00 42.34 C ATOM 0 HA PRO A 28 -10.489 2.282 9.908 1.00 60.31 H new ATOM 0 HB2 PRO A 28 -12.702 3.717 9.040 1.00 35.00 H new ATOM 0 HB3 PRO A 28 -11.216 4.534 9.482 1.00 35.00 H new ATOM 0 HG2 PRO A 28 -12.241 3.815 6.748 1.00 73.40 H new ATOM 0 HG3 PRO A 28 -11.447 5.285 7.277 1.00 73.40 H new ATOM 0 HD2 PRO A 28 -10.115 3.323 5.919 1.00 42.34 H new ATOM 0 HD3 PRO A 28 -9.310 4.361 7.079 1.00 42.34 H new ATOM 374 N GLY A 29 -11.563 0.130 9.280 1.00 35.34 N ATOM 375 CA GLY A 29 -12.436 -1.028 9.232 1.00 24.43 C ATOM 376 C GLY A 29 -12.689 -1.506 7.821 1.00 34.24 C ATOM 377 O GLY A 29 -13.799 -1.916 7.488 1.00 51.13 O ATOM 0 H GLY A 29 -10.669 -0.032 9.744 1.00 35.34 H new ATOM 0 HA2 GLY A 29 -11.992 -1.837 9.812 1.00 24.43 H new ATOM 0 HA3 GLY A 29 -13.387 -0.782 9.704 1.00 24.43 H new ATOM 381 N GLY A 30 -11.660 -1.461 6.993 1.00 71.35 N ATOM 382 CA GLY A 30 -11.816 -1.833 5.605 1.00 23.11 C ATOM 383 C GLY A 30 -11.049 -3.087 5.253 1.00 30.10 C ATOM 384 O GLY A 30 -10.435 -3.713 6.119 1.00 4.33 O ATOM 0 H GLY A 30 -10.718 -1.173 7.257 1.00 71.35 H new ATOM 0 HA2 GLY A 30 -12.874 -1.985 5.389 1.00 23.11 H new ATOM 0 HA3 GLY A 30 -11.476 -1.013 4.972 1.00 23.11 H new ATOM 388 N THR A 31 -11.075 -3.442 3.982 1.00 22.24 N ATOM 389 CA THR A 31 -10.421 -4.648 3.505 1.00 23.03 C ATOM 390 C THR A 31 -9.032 -4.334 2.948 1.00 64.11 C ATOM 391 O THR A 31 -8.876 -3.458 2.091 1.00 4.03 O ATOM 392 CB THR A 31 -11.269 -5.322 2.409 1.00 3.40 C ATOM 393 OG1 THR A 31 -12.635 -5.404 2.834 1.00 42.44 O ATOM 394 CG2 THR A 31 -10.746 -6.716 2.092 1.00 51.43 C ATOM 0 H THR A 31 -11.547 -2.906 3.254 1.00 22.24 H new ATOM 0 HA THR A 31 -10.316 -5.326 4.352 1.00 23.03 H new ATOM 0 HB THR A 31 -11.202 -4.717 1.505 1.00 3.40 H new ATOM 0 HG1 THR A 31 -13.170 -5.832 2.133 1.00 42.44 H new ATOM 0 HG21 THR A 31 -11.363 -7.168 1.316 1.00 51.43 H new ATOM 0 HG22 THR A 31 -9.716 -6.647 1.743 1.00 51.43 H new ATOM 0 HG23 THR A 31 -10.784 -7.332 2.990 1.00 51.43 H new ATOM 402 N ALA A 32 -8.028 -5.040 3.452 1.00 13.10 N ATOM 403 CA ALA A 32 -6.665 -4.897 2.961 1.00 13.35 C ATOM 404 C ALA A 32 -6.405 -5.912 1.856 1.00 72.42 C ATOM 405 O ALA A 32 -6.704 -7.095 2.010 1.00 25.24 O ATOM 406 CB ALA A 32 -5.670 -5.078 4.098 1.00 25.25 C ATOM 0 H ALA A 32 -8.134 -5.721 4.204 1.00 13.10 H new ATOM 0 HA ALA A 32 -6.538 -3.894 2.554 1.00 13.35 H new ATOM 0 HB1 ALA A 32 -4.656 -4.968 3.715 1.00 25.25 H new ATOM 0 HB2 ALA A 32 -5.852 -4.324 4.864 1.00 25.25 H new ATOM 0 HB3 ALA A 32 -5.789 -6.071 4.531 1.00 25.25 H new ATOM 412 N GLY A 33 -5.855 -5.448 0.746 1.00 54.55 N ATOM 413 CA GLY A 33 -5.636 -6.322 -0.388 1.00 62.45 C ATOM 414 C GLY A 33 -4.183 -6.378 -0.799 1.00 63.12 C ATOM 415 O GLY A 33 -3.391 -5.522 -0.402 1.00 25.42 O ATOM 0 H GLY A 33 -5.556 -4.482 0.609 1.00 54.55 H new ATOM 0 HA2 GLY A 33 -5.980 -7.326 -0.141 1.00 62.45 H new ATOM 0 HA3 GLY A 33 -6.236 -5.978 -1.230 1.00 62.45 H new ATOM 419 N GLU A 34 -3.827 -7.407 -1.564 1.00 53.44 N ATOM 420 CA GLU A 34 -2.474 -7.551 -2.091 1.00 65.21 C ATOM 421 C GLU A 34 -2.059 -6.310 -2.870 1.00 21.15 C ATOM 422 O GLU A 34 -2.692 -5.938 -3.861 1.00 12.04 O ATOM 423 CB GLU A 34 -2.371 -8.782 -2.994 1.00 54.14 C ATOM 424 CG GLU A 34 -2.177 -10.092 -2.246 1.00 51.21 C ATOM 425 CD GLU A 34 -3.254 -10.363 -1.221 1.00 3.10 C ATOM 426 OE1 GLU A 34 -4.446 -10.331 -1.587 1.00 63.13 O ATOM 427 OE2 GLU A 34 -2.911 -10.608 -0.048 1.00 70.22 O ATOM 0 H GLU A 34 -4.462 -8.158 -1.834 1.00 53.44 H new ATOM 0 HA GLU A 34 -1.801 -7.676 -1.243 1.00 65.21 H new ATOM 0 HB2 GLU A 34 -3.276 -8.852 -3.598 1.00 54.14 H new ATOM 0 HB3 GLU A 34 -1.538 -8.644 -3.683 1.00 54.14 H new ATOM 0 HG2 GLU A 34 -2.154 -10.912 -2.964 1.00 51.21 H new ATOM 0 HG3 GLU A 34 -1.207 -10.077 -1.748 1.00 51.21 H new ATOM 434 N VAL A 35 -0.996 -5.679 -2.408 1.00 63.12 N ATOM 435 CA VAL A 35 -0.490 -4.468 -3.022 1.00 0.13 C ATOM 436 C VAL A 35 0.642 -4.796 -3.988 1.00 34.15 C ATOM 437 O VAL A 35 1.291 -5.834 -3.862 1.00 22.14 O ATOM 438 CB VAL A 35 0.021 -3.474 -1.959 1.00 2.14 C ATOM 439 CG1 VAL A 35 -1.068 -3.173 -0.940 1.00 23.31 C ATOM 440 CG2 VAL A 35 1.267 -4.009 -1.272 1.00 74.11 C ATOM 0 H VAL A 35 -0.461 -5.991 -1.598 1.00 63.12 H new ATOM 0 HA VAL A 35 -1.314 -4.006 -3.566 1.00 0.13 H new ATOM 0 HB VAL A 35 0.286 -2.544 -2.463 1.00 2.14 H new ATOM 0 HG11 VAL A 35 -0.688 -2.470 -0.199 1.00 23.31 H new ATOM 0 HG12 VAL A 35 -1.929 -2.737 -1.446 1.00 23.31 H new ATOM 0 HG13 VAL A 35 -1.368 -4.096 -0.444 1.00 23.31 H new ATOM 0 HG21 VAL A 35 1.608 -3.291 -0.527 1.00 74.11 H new ATOM 0 HG22 VAL A 35 1.035 -4.956 -0.784 1.00 74.11 H new ATOM 0 HG23 VAL A 35 2.052 -4.165 -2.012 1.00 74.11 H new ATOM 450 N GLU A 36 0.854 -3.929 -4.961 1.00 62.22 N ATOM 451 CA GLU A 36 1.950 -4.100 -5.899 1.00 1.42 C ATOM 452 C GLU A 36 2.810 -2.845 -5.934 1.00 72.44 C ATOM 453 O GLU A 36 2.307 -1.730 -5.774 1.00 70.22 O ATOM 454 CB GLU A 36 1.424 -4.433 -7.303 1.00 34.20 C ATOM 455 CG GLU A 36 0.548 -3.348 -7.914 1.00 70.51 C ATOM 456 CD GLU A 36 0.090 -3.688 -9.318 1.00 12.23 C ATOM 457 OE1 GLU A 36 0.902 -3.559 -10.260 1.00 42.20 O ATOM 458 OE2 GLU A 36 -1.082 -4.080 -9.488 1.00 32.15 O ATOM 0 H GLU A 36 0.283 -3.100 -5.123 1.00 62.22 H new ATOM 0 HA GLU A 36 2.563 -4.936 -5.563 1.00 1.42 H new ATOM 0 HB2 GLU A 36 2.272 -4.614 -7.963 1.00 34.20 H new ATOM 0 HB3 GLU A 36 0.854 -5.361 -7.255 1.00 34.20 H new ATOM 0 HG2 GLU A 36 -0.324 -3.191 -7.280 1.00 70.51 H new ATOM 0 HG3 GLU A 36 1.101 -2.409 -7.934 1.00 70.51 H new ATOM 465 N THR A 37 4.107 -3.030 -6.107 1.00 11.52 N ATOM 466 CA THR A 37 5.021 -1.913 -6.227 1.00 13.42 C ATOM 467 C THR A 37 4.921 -1.294 -7.613 1.00 21.01 C ATOM 468 O THR A 37 4.747 -2.006 -8.607 1.00 43.22 O ATOM 469 CB THR A 37 6.479 -2.350 -5.982 1.00 74.55 C ATOM 470 OG1 THR A 37 6.826 -3.427 -6.866 1.00 1.24 O ATOM 471 CG2 THR A 37 6.679 -2.787 -4.540 1.00 53.54 C ATOM 0 H THR A 37 4.550 -3.947 -6.167 1.00 11.52 H new ATOM 0 HA THR A 37 4.740 -1.181 -5.470 1.00 13.42 H new ATOM 0 HB THR A 37 7.127 -1.496 -6.179 1.00 74.55 H new ATOM 0 HG1 THR A 37 7.129 -3.062 -7.723 1.00 1.24 H new ATOM 0 HG21 THR A 37 7.715 -3.091 -4.392 1.00 53.54 H new ATOM 0 HG22 THR A 37 6.445 -1.957 -3.873 1.00 53.54 H new ATOM 0 HG23 THR A 37 6.020 -3.627 -4.320 1.00 53.54 H new ATOM 479 N GLU A 38 5.018 0.023 -7.688 1.00 54.33 N ATOM 480 CA GLU A 38 5.086 0.683 -8.975 1.00 73.33 C ATOM 481 C GLU A 38 6.526 0.661 -9.460 1.00 53.12 C ATOM 482 O GLU A 38 7.293 1.598 -9.244 1.00 3.42 O ATOM 483 CB GLU A 38 4.546 2.119 -8.905 1.00 10.44 C ATOM 484 CG GLU A 38 3.056 2.192 -8.596 1.00 13.31 C ATOM 485 CD GLU A 38 2.410 3.465 -9.109 1.00 41.10 C ATOM 486 OE1 GLU A 38 2.013 3.495 -10.295 1.00 54.15 O ATOM 487 OE2 GLU A 38 2.282 4.435 -8.335 1.00 11.42 O ATOM 0 H GLU A 38 5.051 0.647 -6.882 1.00 54.33 H new ATOM 0 HA GLU A 38 4.454 0.148 -9.684 1.00 73.33 H new ATOM 0 HB2 GLU A 38 5.095 2.669 -8.141 1.00 10.44 H new ATOM 0 HB3 GLU A 38 4.737 2.618 -9.855 1.00 10.44 H new ATOM 0 HG2 GLU A 38 2.555 1.332 -9.040 1.00 13.31 H new ATOM 0 HG3 GLU A 38 2.910 2.125 -7.518 1.00 13.31 H new ATOM 494 N THR A 39 6.893 -0.446 -10.084 1.00 75.24 N ATOM 495 CA THR A 39 8.256 -0.655 -10.532 1.00 32.31 C ATOM 496 C THR A 39 8.555 0.219 -11.743 1.00 21.51 C ATOM 497 O THR A 39 7.854 0.160 -12.753 1.00 61.53 O ATOM 498 CB THR A 39 8.487 -2.135 -10.872 1.00 20.24 C ATOM 499 OG1 THR A 39 7.904 -2.951 -9.845 1.00 11.01 O ATOM 500 CG2 THR A 39 9.973 -2.444 -10.976 1.00 53.34 C ATOM 0 H THR A 39 6.259 -1.218 -10.292 1.00 75.24 H new ATOM 0 HA THR A 39 8.933 -0.375 -9.725 1.00 32.31 H new ATOM 0 HB THR A 39 8.021 -2.348 -11.834 1.00 20.24 H new ATOM 0 HG1 THR A 39 8.047 -3.897 -10.058 1.00 11.01 H new ATOM 0 HG21 THR A 39 10.109 -3.498 -11.217 1.00 53.34 H new ATOM 0 HG22 THR A 39 10.418 -1.832 -11.760 1.00 53.34 H new ATOM 0 HG23 THR A 39 10.458 -2.224 -10.025 1.00 53.34 H new ATOM 508 N GLY A 40 9.583 1.039 -11.624 1.00 63.53 N ATOM 509 CA GLY A 40 9.887 2.013 -12.649 1.00 62.42 C ATOM 510 C GLY A 40 9.865 3.413 -12.081 1.00 21.41 C ATOM 511 O GLY A 40 10.543 4.311 -12.579 1.00 61.32 O ATOM 0 H GLY A 40 10.220 1.048 -10.827 1.00 63.53 H new ATOM 0 HA2 GLY A 40 10.868 1.804 -13.076 1.00 62.42 H new ATOM 0 HA3 GLY A 40 9.163 1.933 -13.460 1.00 62.42 H new ATOM 515 N GLU A 41 9.081 3.583 -11.023 1.00 32.15 N ATOM 516 CA GLU A 41 8.997 4.852 -10.317 1.00 24.00 C ATOM 517 C GLU A 41 10.143 4.977 -9.312 1.00 4.13 C ATOM 518 O GLU A 41 10.585 3.983 -8.728 1.00 43.05 O ATOM 519 CB GLU A 41 7.646 4.976 -9.601 1.00 22.43 C ATOM 520 CG GLU A 41 6.514 5.518 -10.469 1.00 52.31 C ATOM 521 CD GLU A 41 6.237 4.688 -11.709 1.00 20.21 C ATOM 522 OE1 GLU A 41 5.612 3.612 -11.591 1.00 32.11 O ATOM 523 OE2 GLU A 41 6.613 5.123 -12.816 1.00 3.42 O ATOM 0 H GLU A 41 8.490 2.849 -10.634 1.00 32.15 H new ATOM 0 HA GLU A 41 9.081 5.660 -11.044 1.00 24.00 H new ATOM 0 HB2 GLU A 41 7.359 3.995 -9.223 1.00 22.43 H new ATOM 0 HB3 GLU A 41 7.767 5.628 -8.736 1.00 22.43 H new ATOM 0 HG2 GLU A 41 5.605 5.573 -9.870 1.00 52.31 H new ATOM 0 HG3 GLU A 41 6.758 6.536 -10.772 1.00 52.31 H new ATOM 530 N GLY A 42 10.619 6.199 -9.117 1.00 3.41 N ATOM 531 CA GLY A 42 11.738 6.425 -8.227 1.00 62.12 C ATOM 532 C GLY A 42 11.290 6.830 -6.840 1.00 64.43 C ATOM 533 O GLY A 42 11.861 6.385 -5.842 1.00 1.31 O ATOM 0 H GLY A 42 10.248 7.039 -9.561 1.00 3.41 H new ATOM 0 HA2 GLY A 42 12.338 5.518 -8.163 1.00 62.12 H new ATOM 0 HA3 GLY A 42 12.379 7.203 -8.642 1.00 62.12 H new ATOM 537 N ALA A 43 10.263 7.670 -6.776 1.00 22.55 N ATOM 538 CA ALA A 43 9.755 8.156 -5.500 1.00 61.33 C ATOM 539 C ALA A 43 8.767 7.167 -4.888 1.00 12.24 C ATOM 540 O ALA A 43 9.029 6.588 -3.834 1.00 31.10 O ATOM 541 CB ALA A 43 9.101 9.522 -5.665 1.00 10.13 C ATOM 0 H ALA A 43 9.767 8.028 -7.592 1.00 22.55 H new ATOM 0 HA ALA A 43 10.602 8.255 -4.821 1.00 61.33 H new ATOM 0 HB1 ALA A 43 8.729 9.866 -4.700 1.00 10.13 H new ATOM 0 HB2 ALA A 43 9.834 10.233 -6.045 1.00 10.13 H new ATOM 0 HB3 ALA A 43 8.271 9.446 -6.368 1.00 10.13 H new ATOM 547 N ALA A 44 7.639 6.976 -5.558 1.00 33.44 N ATOM 548 CA ALA A 44 6.603 6.081 -5.069 1.00 61.13 C ATOM 549 C ALA A 44 6.956 4.631 -5.362 1.00 55.22 C ATOM 550 O ALA A 44 6.685 4.119 -6.446 1.00 22.52 O ATOM 551 CB ALA A 44 5.266 6.446 -5.689 1.00 2.41 C ATOM 0 H ALA A 44 7.419 7.431 -6.444 1.00 33.44 H new ATOM 0 HA ALA A 44 6.529 6.193 -3.987 1.00 61.13 H new ATOM 0 HB1 ALA A 44 4.496 5.770 -5.317 1.00 2.41 H new ATOM 0 HB2 ALA A 44 5.009 7.471 -5.422 1.00 2.41 H new ATOM 0 HB3 ALA A 44 5.332 6.359 -6.774 1.00 2.41 H new ATOM 557 N ALA A 45 7.584 3.982 -4.394 1.00 23.33 N ATOM 558 CA ALA A 45 8.002 2.599 -4.552 1.00 4.32 C ATOM 559 C ALA A 45 6.859 1.641 -4.246 1.00 64.21 C ATOM 560 O ALA A 45 6.666 0.643 -4.942 1.00 60.55 O ATOM 561 CB ALA A 45 9.201 2.303 -3.662 1.00 41.30 C ATOM 0 H ALA A 45 7.815 4.392 -3.489 1.00 23.33 H new ATOM 0 HA ALA A 45 8.293 2.450 -5.592 1.00 4.32 H new ATOM 0 HB1 ALA A 45 9.502 1.264 -3.791 1.00 41.30 H new ATOM 0 HB2 ALA A 45 10.028 2.958 -3.936 1.00 41.30 H new ATOM 0 HB3 ALA A 45 8.932 2.476 -2.620 1.00 41.30 H new ATOM 567 N TYR A 46 6.088 1.950 -3.217 1.00 44.02 N ATOM 568 CA TYR A 46 5.007 1.072 -2.800 1.00 52.23 C ATOM 569 C TYR A 46 3.662 1.759 -2.978 1.00 24.05 C ATOM 570 O TYR A 46 3.540 2.968 -2.767 1.00 1.33 O ATOM 571 CB TYR A 46 5.164 0.667 -1.329 1.00 52.32 C ATOM 572 CG TYR A 46 6.476 -0.011 -0.998 1.00 72.13 C ATOM 573 CD1 TYR A 46 6.649 -1.376 -1.185 1.00 73.35 C ATOM 574 CD2 TYR A 46 7.542 0.718 -0.490 1.00 33.31 C ATOM 575 CE1 TYR A 46 7.847 -1.993 -0.876 1.00 64.23 C ATOM 576 CE2 TYR A 46 8.742 0.109 -0.180 1.00 33.03 C ATOM 577 CZ TYR A 46 8.890 -1.245 -0.375 1.00 64.13 C ATOM 578 OH TYR A 46 10.089 -1.849 -0.064 1.00 15.01 O ATOM 0 H TYR A 46 6.189 2.797 -2.658 1.00 44.02 H new ATOM 0 HA TYR A 46 5.050 0.180 -3.425 1.00 52.23 H new ATOM 0 HB2 TYR A 46 5.064 1.557 -0.708 1.00 52.32 H new ATOM 0 HB3 TYR A 46 4.347 -0.002 -1.061 1.00 52.32 H new ATOM 0 HD1 TYR A 46 5.834 -1.966 -1.578 1.00 73.35 H new ATOM 0 HD2 TYR A 46 7.431 1.781 -0.334 1.00 33.31 H new ATOM 0 HE1 TYR A 46 7.965 -3.056 -1.027 1.00 64.23 H new ATOM 0 HE2 TYR A 46 9.561 0.693 0.214 1.00 33.03 H new ATOM 0 HH TYR A 46 10.715 -1.177 0.276 1.00 15.01 H new ATOM 588 N GLY A 47 2.662 0.989 -3.373 1.00 65.11 N ATOM 589 CA GLY A 47 1.306 1.492 -3.390 1.00 13.24 C ATOM 590 C GLY A 47 0.397 0.610 -2.569 1.00 61.21 C ATOM 591 O GLY A 47 0.142 -0.535 -2.935 1.00 25.41 O ATOM 0 H GLY A 47 2.765 0.023 -3.683 1.00 65.11 H new ATOM 0 HA2 GLY A 47 1.285 2.509 -2.997 1.00 13.24 H new ATOM 0 HA3 GLY A 47 0.944 1.540 -4.417 1.00 13.24 H new ATOM 595 N VAL A 48 -0.093 1.133 -1.459 1.00 31.54 N ATOM 596 CA VAL A 48 -0.921 0.349 -0.557 1.00 1.12 C ATOM 597 C VAL A 48 -2.395 0.604 -0.825 1.00 13.23 C ATOM 598 O VAL A 48 -2.904 1.693 -0.557 1.00 5.21 O ATOM 599 CB VAL A 48 -0.597 0.660 0.917 1.00 74.42 C ATOM 600 CG1 VAL A 48 -1.490 -0.146 1.850 1.00 41.12 C ATOM 601 CG2 VAL A 48 0.868 0.379 1.213 1.00 40.44 C ATOM 0 H VAL A 48 0.067 2.095 -1.160 1.00 31.54 H new ATOM 0 HA VAL A 48 -0.701 -0.702 -0.742 1.00 1.12 H new ATOM 0 HB VAL A 48 -0.789 1.719 1.089 1.00 74.42 H new ATOM 0 HG11 VAL A 48 -1.243 0.091 2.885 1.00 41.12 H new ATOM 0 HG12 VAL A 48 -2.534 0.104 1.660 1.00 41.12 H new ATOM 0 HG13 VAL A 48 -1.334 -1.210 1.674 1.00 41.12 H new ATOM 0 HG21 VAL A 48 1.078 0.605 2.259 1.00 40.44 H new ATOM 0 HG22 VAL A 48 1.084 -0.672 1.018 1.00 40.44 H new ATOM 0 HG23 VAL A 48 1.494 1.002 0.575 1.00 40.44 H new ATOM 611 N LEU A 49 -3.076 -0.400 -1.356 1.00 60.23 N ATOM 612 CA LEU A 49 -4.479 -0.261 -1.699 1.00 1.51 C ATOM 613 C LEU A 49 -5.368 -0.801 -0.582 1.00 41.22 C ATOM 614 O LEU A 49 -5.341 -1.989 -0.258 1.00 51.32 O ATOM 615 CB LEU A 49 -4.773 -0.958 -3.038 1.00 11.04 C ATOM 616 CG LEU A 49 -4.357 -2.428 -3.134 1.00 35.53 C ATOM 617 CD1 LEU A 49 -5.565 -3.344 -3.010 1.00 14.15 C ATOM 618 CD2 LEU A 49 -3.628 -2.688 -4.443 1.00 72.04 C ATOM 0 H LEU A 49 -2.679 -1.318 -1.558 1.00 60.23 H new ATOM 0 HA LEU A 49 -4.706 0.799 -1.814 1.00 1.51 H new ATOM 0 HB2 LEU A 49 -5.843 -0.890 -3.233 1.00 11.04 H new ATOM 0 HB3 LEU A 49 -4.269 -0.406 -3.831 1.00 11.04 H new ATOM 0 HG LEU A 49 -3.680 -2.644 -2.307 1.00 35.53 H new ATOM 0 HD11 LEU A 49 -5.243 -4.383 -3.081 1.00 14.15 H new ATOM 0 HD12 LEU A 49 -6.049 -3.180 -2.047 1.00 14.15 H new ATOM 0 HD13 LEU A 49 -6.270 -3.127 -3.812 1.00 14.15 H new ATOM 0 HD21 LEU A 49 -3.339 -3.738 -4.496 1.00 72.04 H new ATOM 0 HD22 LEU A 49 -4.286 -2.450 -5.279 1.00 72.04 H new ATOM 0 HD23 LEU A 49 -2.736 -2.063 -4.493 1.00 72.04 H new ATOM 630 N VAL A 50 -6.129 0.092 0.025 1.00 54.23 N ATOM 631 CA VAL A 50 -7.076 -0.288 1.059 1.00 15.32 C ATOM 632 C VAL A 50 -8.503 -0.017 0.602 1.00 50.41 C ATOM 633 O VAL A 50 -8.838 1.090 0.171 1.00 35.32 O ATOM 634 CB VAL A 50 -6.801 0.434 2.400 1.00 50.52 C ATOM 635 CG1 VAL A 50 -5.594 -0.171 3.088 1.00 64.22 C ATOM 636 CG2 VAL A 50 -6.582 1.925 2.197 1.00 2.53 C ATOM 0 H VAL A 50 -6.109 1.091 -0.181 1.00 54.23 H new ATOM 0 HA VAL A 50 -6.949 -1.357 1.231 1.00 15.32 H new ATOM 0 HB VAL A 50 -7.681 0.302 3.030 1.00 50.52 H new ATOM 0 HG11 VAL A 50 -5.414 0.348 4.030 1.00 64.22 H new ATOM 0 HG12 VAL A 50 -5.779 -1.227 3.285 1.00 64.22 H new ATOM 0 HG13 VAL A 50 -4.720 -0.070 2.445 1.00 64.22 H new ATOM 0 HG21 VAL A 50 -6.392 2.399 3.160 1.00 2.53 H new ATOM 0 HG22 VAL A 50 -5.726 2.081 1.540 1.00 2.53 H new ATOM 0 HG23 VAL A 50 -7.471 2.365 1.745 1.00 2.53 H new ATOM 646 N THR A 51 -9.338 -1.039 0.678 1.00 75.23 N ATOM 647 CA THR A 51 -10.718 -0.926 0.243 1.00 24.41 C ATOM 648 C THR A 51 -11.607 -0.529 1.415 1.00 72.11 C ATOM 649 O THR A 51 -11.852 -1.328 2.318 1.00 23.12 O ATOM 650 CB THR A 51 -11.220 -2.255 -0.363 1.00 53.13 C ATOM 651 OG1 THR A 51 -10.297 -2.712 -1.361 1.00 62.15 O ATOM 652 CG2 THR A 51 -12.597 -2.080 -0.986 1.00 0.05 C ATOM 0 H THR A 51 -9.083 -1.959 1.038 1.00 75.23 H new ATOM 0 HA THR A 51 -10.766 -0.155 -0.526 1.00 24.41 H new ATOM 0 HB THR A 51 -11.291 -2.992 0.437 1.00 53.13 H new ATOM 0 HG1 THR A 51 -10.618 -3.556 -1.742 1.00 62.15 H new ATOM 0 HG21 THR A 51 -12.930 -3.029 -1.406 1.00 0.05 H new ATOM 0 HG22 THR A 51 -13.303 -1.754 -0.222 1.00 0.05 H new ATOM 0 HG23 THR A 51 -12.546 -1.331 -1.776 1.00 0.05 H new ATOM 660 N ARG A 52 -12.054 0.717 1.418 1.00 74.21 N ATOM 661 CA ARG A 52 -12.941 1.198 2.466 1.00 75.44 C ATOM 662 C ARG A 52 -14.326 0.585 2.295 1.00 51.20 C ATOM 663 O ARG A 52 -14.744 0.312 1.171 1.00 13.11 O ATOM 664 CB ARG A 52 -13.052 2.726 2.428 1.00 22.10 C ATOM 665 CG ARG A 52 -11.768 3.463 2.786 1.00 41.11 C ATOM 666 CD ARG A 52 -12.005 4.964 2.825 1.00 32.34 C ATOM 667 NE ARG A 52 -10.833 5.719 3.270 1.00 31.51 N ATOM 668 CZ ARG A 52 -10.898 6.727 4.144 1.00 12.32 C ATOM 669 NH1 ARG A 52 -12.044 7.014 4.746 1.00 14.10 N ATOM 670 NH2 ARG A 52 -9.816 7.438 4.431 1.00 43.43 N ATOM 0 H ARG A 52 -11.818 1.412 0.709 1.00 74.21 H new ATOM 0 HA ARG A 52 -12.524 0.901 3.428 1.00 75.44 H new ATOM 0 HB2 ARG A 52 -13.364 3.030 1.429 1.00 22.10 H new ATOM 0 HB3 ARG A 52 -13.838 3.037 3.116 1.00 22.10 H new ATOM 0 HG2 ARG A 52 -11.405 3.122 3.755 1.00 41.11 H new ATOM 0 HG3 ARG A 52 -10.993 3.231 2.055 1.00 41.11 H new ATOM 0 HD2 ARG A 52 -12.294 5.306 1.831 1.00 32.34 H new ATOM 0 HD3 ARG A 52 -12.841 5.177 3.491 1.00 32.34 H new ATOM 0 HE ARG A 52 -9.920 5.463 2.894 1.00 31.51 H new ATOM 0 HH11 ARG A 52 -12.879 6.464 4.542 1.00 14.10 H new ATOM 0 HH12 ARG A 52 -12.091 7.784 5.413 1.00 14.10 H new ATOM 0 HH21 ARG A 52 -8.927 7.217 3.983 1.00 43.43 H new ATOM 0 HH22 ARG A 52 -9.873 8.206 5.099 1.00 43.43 H new ATOM 684 N PRO A 53 -15.066 0.373 3.398 1.00 22.10 N ATOM 685 CA PRO A 53 -16.441 -0.149 3.341 1.00 3.43 C ATOM 686 C PRO A 53 -17.363 0.813 2.602 1.00 53.13 C ATOM 687 O PRO A 53 -18.498 0.482 2.256 1.00 23.42 O ATOM 688 CB PRO A 53 -16.859 -0.263 4.811 1.00 21.44 C ATOM 689 CG PRO A 53 -15.586 -0.214 5.589 1.00 65.03 C ATOM 690 CD PRO A 53 -14.630 0.616 4.783 1.00 45.52 C ATOM 0 HA PRO A 53 -16.500 -1.098 2.807 1.00 3.43 H new ATOM 0 HB2 PRO A 53 -17.525 0.552 5.095 1.00 21.44 H new ATOM 0 HB3 PRO A 53 -17.397 -1.193 4.996 1.00 21.44 H new ATOM 0 HG2 PRO A 53 -15.749 0.226 6.573 1.00 65.03 H new ATOM 0 HG3 PRO A 53 -15.190 -1.217 5.750 1.00 65.03 H new ATOM 0 HD2 PRO A 53 -14.692 1.672 5.046 1.00 45.52 H new ATOM 0 HD3 PRO A 53 -13.596 0.308 4.941 1.00 45.52 H new ATOM 698 N ASP A 54 -16.853 2.013 2.376 1.00 32.34 N ATOM 699 CA ASP A 54 -17.554 3.032 1.614 1.00 74.40 C ATOM 700 C ASP A 54 -17.650 2.630 0.142 1.00 4.35 C ATOM 701 O ASP A 54 -18.579 3.026 -0.561 1.00 73.12 O ATOM 702 CB ASP A 54 -16.829 4.369 1.758 1.00 52.14 C ATOM 703 CG ASP A 54 -17.562 5.511 1.087 1.00 61.24 C ATOM 704 OD1 ASP A 54 -18.442 6.126 1.732 1.00 73.52 O ATOM 705 OD2 ASP A 54 -17.261 5.805 -0.082 1.00 32.24 O ATOM 0 H ASP A 54 -15.938 2.308 2.717 1.00 32.34 H new ATOM 0 HA ASP A 54 -18.567 3.133 2.004 1.00 74.40 H new ATOM 0 HB2 ASP A 54 -16.703 4.596 2.817 1.00 52.14 H new ATOM 0 HB3 ASP A 54 -15.830 4.283 1.330 1.00 52.14 H new ATOM 710 N GLY A 55 -16.697 1.819 -0.311 1.00 51.34 N ATOM 711 CA GLY A 55 -16.714 1.344 -1.681 1.00 72.33 C ATOM 712 C GLY A 55 -15.525 1.834 -2.487 1.00 44.20 C ATOM 713 O GLY A 55 -15.210 1.280 -3.540 1.00 53.13 O ATOM 0 H GLY A 55 -15.913 1.483 0.248 1.00 51.34 H new ATOM 0 HA2 GLY A 55 -16.724 0.254 -1.683 1.00 72.33 H new ATOM 0 HA3 GLY A 55 -17.635 1.672 -2.163 1.00 72.33 H new ATOM 717 N THR A 56 -14.858 2.865 -1.988 1.00 53.11 N ATOM 718 CA THR A 56 -13.736 3.467 -2.696 1.00 24.41 C ATOM 719 C THR A 56 -12.414 2.793 -2.318 1.00 63.52 C ATOM 720 O THR A 56 -12.253 2.294 -1.196 1.00 72.22 O ATOM 721 CB THR A 56 -13.658 4.987 -2.409 1.00 13.43 C ATOM 722 OG1 THR A 56 -12.581 5.585 -3.142 1.00 74.55 O ATOM 723 CG2 THR A 56 -13.473 5.262 -0.922 1.00 72.44 C ATOM 0 H THR A 56 -15.075 3.303 -1.093 1.00 53.11 H new ATOM 0 HA THR A 56 -13.903 3.318 -3.763 1.00 24.41 H new ATOM 0 HB THR A 56 -14.602 5.427 -2.730 1.00 13.43 H new ATOM 0 HG1 THR A 56 -12.548 6.545 -2.950 1.00 74.55 H new ATOM 0 HG21 THR A 56 -13.422 6.338 -0.755 1.00 72.44 H new ATOM 0 HG22 THR A 56 -14.315 4.848 -0.368 1.00 72.44 H new ATOM 0 HG23 THR A 56 -12.549 4.797 -0.578 1.00 72.44 H new ATOM 731 N ARG A 57 -11.477 2.768 -3.262 1.00 14.34 N ATOM 732 CA ARG A 57 -10.157 2.206 -3.018 1.00 54.34 C ATOM 733 C ARG A 57 -9.158 3.332 -2.825 1.00 54.34 C ATOM 734 O ARG A 57 -8.971 4.167 -3.710 1.00 51.03 O ATOM 735 CB ARG A 57 -9.704 1.327 -4.190 1.00 21.34 C ATOM 736 CG ARG A 57 -8.453 0.510 -3.893 1.00 14.33 C ATOM 737 CD ARG A 57 -7.854 -0.110 -5.151 1.00 44.24 C ATOM 738 NE ARG A 57 -7.001 0.830 -5.884 1.00 42.23 N ATOM 739 CZ ARG A 57 -5.968 0.465 -6.654 1.00 32.40 C ATOM 740 NH1 ARG A 57 -5.700 -0.816 -6.868 1.00 63.32 N ATOM 741 NH2 ARG A 57 -5.202 1.382 -7.225 1.00 32.51 N ATOM 0 H ARG A 57 -11.611 3.132 -4.205 1.00 14.34 H new ATOM 0 HA ARG A 57 -10.209 1.588 -2.122 1.00 54.34 H new ATOM 0 HB2 ARG A 57 -10.514 0.650 -4.459 1.00 21.34 H new ATOM 0 HB3 ARG A 57 -9.516 1.961 -5.057 1.00 21.34 H new ATOM 0 HG2 ARG A 57 -7.710 1.149 -3.416 1.00 14.33 H new ATOM 0 HG3 ARG A 57 -8.698 -0.280 -3.183 1.00 14.33 H new ATOM 0 HD2 ARG A 57 -7.270 -0.989 -4.877 1.00 44.24 H new ATOM 0 HD3 ARG A 57 -8.658 -0.452 -5.803 1.00 44.24 H new ATOM 0 HE ARG A 57 -7.207 1.826 -5.802 1.00 42.23 H new ATOM 0 HH11 ARG A 57 -6.284 -1.537 -6.444 1.00 63.32 H new ATOM 0 HH12 ARG A 57 -4.910 -1.080 -7.457 1.00 63.32 H new ATOM 0 HH21 ARG A 57 -5.397 2.372 -7.079 1.00 32.51 H new ATOM 0 HH22 ARG A 57 -4.417 1.098 -7.810 1.00 32.51 H new ATOM 755 N VAL A 58 -8.531 3.364 -1.667 1.00 12.44 N ATOM 756 CA VAL A 58 -7.524 4.369 -1.390 1.00 44.24 C ATOM 757 C VAL A 58 -6.145 3.750 -1.516 1.00 23.23 C ATOM 758 O VAL A 58 -5.851 2.742 -0.872 1.00 32.20 O ATOM 759 CB VAL A 58 -7.688 4.976 0.019 1.00 2.02 C ATOM 760 CG1 VAL A 58 -6.648 6.057 0.270 1.00 5.22 C ATOM 761 CG2 VAL A 58 -9.091 5.531 0.203 1.00 12.14 C ATOM 0 H VAL A 58 -8.700 2.708 -0.904 1.00 12.44 H new ATOM 0 HA VAL A 58 -7.647 5.173 -2.116 1.00 44.24 H new ATOM 0 HB VAL A 58 -7.533 4.182 0.749 1.00 2.02 H new ATOM 0 HG11 VAL A 58 -6.785 6.469 1.270 1.00 5.22 H new ATOM 0 HG12 VAL A 58 -5.650 5.627 0.188 1.00 5.22 H new ATOM 0 HG13 VAL A 58 -6.763 6.851 -0.468 1.00 5.22 H new ATOM 0 HG21 VAL A 58 -9.187 5.955 1.203 1.00 12.14 H new ATOM 0 HG22 VAL A 58 -9.275 6.308 -0.539 1.00 12.14 H new ATOM 0 HG23 VAL A 58 -9.819 4.729 0.078 1.00 12.14 H new ATOM 771 N GLU A 59 -5.314 4.334 -2.358 1.00 20.24 N ATOM 772 CA GLU A 59 -3.964 3.841 -2.546 1.00 34.33 C ATOM 773 C GLU A 59 -2.958 4.807 -1.933 1.00 31.40 C ATOM 774 O GLU A 59 -2.783 5.939 -2.388 1.00 63.22 O ATOM 775 CB GLU A 59 -3.668 3.597 -4.032 1.00 75.12 C ATOM 776 CG GLU A 59 -3.959 4.783 -4.935 1.00 73.32 C ATOM 777 CD GLU A 59 -3.731 4.467 -6.395 1.00 3.13 C ATOM 778 OE1 GLU A 59 -4.653 3.921 -7.037 1.00 62.32 O ATOM 779 OE2 GLU A 59 -2.628 4.749 -6.909 1.00 52.31 O ATOM 0 H GLU A 59 -5.550 5.150 -2.922 1.00 20.24 H new ATOM 0 HA GLU A 59 -3.872 2.883 -2.034 1.00 34.33 H new ATOM 0 HB2 GLU A 59 -2.619 3.323 -4.140 1.00 75.12 H new ATOM 0 HB3 GLU A 59 -4.257 2.745 -4.372 1.00 75.12 H new ATOM 0 HG2 GLU A 59 -4.992 5.100 -4.792 1.00 73.32 H new ATOM 0 HG3 GLU A 59 -3.325 5.621 -4.645 1.00 73.32 H new ATOM 786 N VAL A 60 -2.321 4.361 -0.869 1.00 54.20 N ATOM 787 CA VAL A 60 -1.335 5.175 -0.188 1.00 33.31 C ATOM 788 C VAL A 60 0.029 4.988 -0.838 1.00 2.11 C ATOM 789 O VAL A 60 0.579 3.884 -0.844 1.00 44.12 O ATOM 790 CB VAL A 60 -1.240 4.826 1.312 1.00 32.01 C ATOM 791 CG1 VAL A 60 -0.387 5.847 2.047 1.00 43.15 C ATOM 792 CG2 VAL A 60 -2.626 4.731 1.933 1.00 31.14 C ATOM 0 H VAL A 60 -2.469 3.439 -0.457 1.00 54.20 H new ATOM 0 HA VAL A 60 -1.651 6.215 -0.274 1.00 33.31 H new ATOM 0 HB VAL A 60 -0.760 3.852 1.406 1.00 32.01 H new ATOM 0 HG11 VAL A 60 -0.333 5.583 3.103 1.00 43.15 H new ATOM 0 HG12 VAL A 60 0.617 5.855 1.623 1.00 43.15 H new ATOM 0 HG13 VAL A 60 -0.833 6.836 1.943 1.00 43.15 H new ATOM 0 HG21 VAL A 60 -2.535 4.484 2.991 1.00 31.14 H new ATOM 0 HG22 VAL A 60 -3.139 5.687 1.827 1.00 31.14 H new ATOM 0 HG23 VAL A 60 -3.199 3.954 1.427 1.00 31.14 H new ATOM 802 N HIS A 61 0.558 6.059 -1.406 1.00 14.14 N ATOM 803 CA HIS A 61 1.867 6.013 -2.035 1.00 35.22 C ATOM 804 C HIS A 61 2.956 6.102 -0.985 1.00 22.53 C ATOM 805 O HIS A 61 3.052 7.090 -0.255 1.00 33.12 O ATOM 806 CB HIS A 61 2.017 7.129 -3.065 1.00 31.33 C ATOM 807 CG HIS A 61 1.552 6.732 -4.430 1.00 73.44 C ATOM 808 ND1 HIS A 61 0.630 7.445 -5.163 1.00 35.11 N ATOM 809 CD2 HIS A 61 1.916 5.686 -5.206 1.00 74.52 C ATOM 810 CE1 HIS A 61 0.447 6.851 -6.329 1.00 30.00 C ATOM 811 NE2 HIS A 61 1.219 5.783 -6.380 1.00 71.42 N ATOM 0 H HIS A 61 0.101 6.970 -1.444 1.00 14.14 H new ATOM 0 HA HIS A 61 1.964 5.061 -2.557 1.00 35.22 H new ATOM 0 HB2 HIS A 61 1.451 8.000 -2.734 1.00 31.33 H new ATOM 0 HB3 HIS A 61 3.063 7.429 -3.117 1.00 31.33 H new ATOM 0 HD2 HIS A 61 2.627 4.915 -4.947 1.00 74.52 H new ATOM 0 HE1 HIS A 61 -0.222 7.184 -7.109 1.00 30.00 H new ATOM 0 HE2 HIS A 61 1.286 5.136 -7.165 1.00 71.42 H new ATOM 820 N LEU A 62 3.764 5.059 -0.910 1.00 15.54 N ATOM 821 CA LEU A 62 4.765 4.932 0.132 1.00 52.23 C ATOM 822 C LEU A 62 6.174 4.948 -0.441 1.00 31.30 C ATOM 823 O LEU A 62 6.397 4.585 -1.600 1.00 72.24 O ATOM 824 CB LEU A 62 4.520 3.637 0.911 1.00 40.32 C ATOM 825 CG LEU A 62 3.970 3.808 2.330 1.00 63.22 C ATOM 826 CD1 LEU A 62 3.126 5.067 2.445 1.00 4.14 C ATOM 827 CD2 LEU A 62 3.136 2.602 2.706 1.00 2.42 C ATOM 0 H LEU A 62 3.744 4.279 -1.568 1.00 15.54 H new ATOM 0 HA LEU A 62 4.678 5.787 0.802 1.00 52.23 H new ATOM 0 HB2 LEU A 62 3.824 3.020 0.343 1.00 40.32 H new ATOM 0 HB3 LEU A 62 5.459 3.087 0.969 1.00 40.32 H new ATOM 0 HG LEU A 62 4.815 3.899 3.012 1.00 63.22 H new ATOM 0 HD11 LEU A 62 2.750 5.161 3.464 1.00 4.14 H new ATOM 0 HD12 LEU A 62 3.736 5.937 2.202 1.00 4.14 H new ATOM 0 HD13 LEU A 62 2.287 5.007 1.752 1.00 4.14 H new ATOM 0 HD21 LEU A 62 2.747 2.729 3.716 1.00 2.42 H new ATOM 0 HD22 LEU A 62 2.305 2.502 2.008 1.00 2.42 H new ATOM 0 HD23 LEU A 62 3.754 1.705 2.665 1.00 2.42 H new ATOM 839 N ASP A 63 7.114 5.358 0.391 1.00 11.31 N ATOM 840 CA ASP A 63 8.521 5.420 0.025 1.00 2.21 C ATOM 841 C ASP A 63 9.191 4.089 0.357 1.00 30.25 C ATOM 842 O ASP A 63 8.564 3.214 0.951 1.00 22.01 O ATOM 843 CB ASP A 63 9.192 6.579 0.788 1.00 71.31 C ATOM 844 CG ASP A 63 10.690 6.675 0.571 1.00 62.23 C ATOM 845 OD1 ASP A 63 11.117 7.246 -0.453 1.00 21.51 O ATOM 846 OD2 ASP A 63 11.448 6.176 1.430 1.00 31.33 O ATOM 0 H ASP A 63 6.923 5.660 1.347 1.00 11.31 H new ATOM 0 HA ASP A 63 8.624 5.600 -1.045 1.00 2.21 H new ATOM 0 HB2 ASP A 63 8.730 7.518 0.482 1.00 71.31 H new ATOM 0 HB3 ASP A 63 8.996 6.460 1.854 1.00 71.31 H new ATOM 851 N ARG A 64 10.451 3.939 -0.035 1.00 5.50 N ATOM 852 CA ARG A 64 11.214 2.713 0.193 1.00 71.52 C ATOM 853 C ARG A 64 11.169 2.287 1.658 1.00 21.32 C ATOM 854 O ARG A 64 11.088 1.099 1.965 1.00 4.11 O ATOM 855 CB ARG A 64 12.667 2.924 -0.229 1.00 65.41 C ATOM 856 CG ARG A 64 12.822 3.374 -1.670 1.00 73.22 C ATOM 857 CD ARG A 64 14.257 3.761 -1.975 1.00 61.22 C ATOM 858 NE ARG A 64 14.704 4.898 -1.169 1.00 41.34 N ATOM 859 CZ ARG A 64 15.702 5.711 -1.513 1.00 13.31 C ATOM 860 NH1 ARG A 64 16.390 5.488 -2.627 1.00 23.15 N ATOM 861 NH2 ARG A 64 16.013 6.738 -0.731 1.00 23.44 N ATOM 0 H ARG A 64 10.976 4.666 -0.522 1.00 5.50 H new ATOM 0 HA ARG A 64 10.761 1.922 -0.405 1.00 71.52 H new ATOM 0 HB2 ARG A 64 13.123 3.667 0.426 1.00 65.41 H new ATOM 0 HB3 ARG A 64 13.217 1.994 -0.087 1.00 65.41 H new ATOM 0 HG2 ARG A 64 12.509 2.573 -2.339 1.00 73.22 H new ATOM 0 HG3 ARG A 64 12.166 4.223 -1.861 1.00 73.22 H new ATOM 0 HD2 ARG A 64 14.909 2.907 -1.790 1.00 61.22 H new ATOM 0 HD3 ARG A 64 14.348 4.009 -3.033 1.00 61.22 H new ATOM 0 HE ARG A 64 14.221 5.079 -0.289 1.00 41.34 H new ATOM 0 HH11 ARG A 64 16.155 4.693 -3.221 1.00 23.15 H new ATOM 0 HH12 ARG A 64 17.154 6.112 -2.888 1.00 23.15 H new ATOM 0 HH21 ARG A 64 15.489 6.902 0.129 1.00 23.44 H new ATOM 0 HH22 ARG A 64 16.776 7.363 -0.990 1.00 23.44 H new ATOM 875 N ASP A 65 11.209 3.265 2.555 1.00 73.00 N ATOM 876 CA ASP A 65 11.192 2.996 3.992 1.00 31.22 C ATOM 877 C ASP A 65 9.770 2.962 4.538 1.00 22.00 C ATOM 878 O ASP A 65 9.567 3.017 5.751 1.00 43.14 O ATOM 879 CB ASP A 65 12.001 4.055 4.744 1.00 10.24 C ATOM 880 CG ASP A 65 13.495 3.872 4.591 1.00 62.43 C ATOM 881 OD1 ASP A 65 14.065 4.376 3.604 1.00 13.53 O ATOM 882 OD2 ASP A 65 14.112 3.239 5.470 1.00 63.43 O ATOM 0 H ASP A 65 11.254 4.255 2.314 1.00 73.00 H new ATOM 0 HA ASP A 65 11.643 2.016 4.145 1.00 31.22 H new ATOM 0 HB2 ASP A 65 11.722 5.044 4.381 1.00 10.24 H new ATOM 0 HB3 ASP A 65 11.742 4.019 5.802 1.00 10.24 H new ATOM 887 N PHE A 66 8.796 2.867 3.634 1.00 32.15 N ATOM 888 CA PHE A 66 7.377 2.860 3.994 1.00 41.14 C ATOM 889 C PHE A 66 6.948 4.191 4.595 1.00 71.32 C ATOM 890 O PHE A 66 5.975 4.267 5.342 1.00 71.41 O ATOM 891 CB PHE A 66 7.048 1.702 4.942 1.00 62.13 C ATOM 892 CG PHE A 66 6.578 0.476 4.221 1.00 52.41 C ATOM 893 CD1 PHE A 66 7.480 -0.437 3.707 1.00 64.51 C ATOM 894 CD2 PHE A 66 5.227 0.248 4.048 1.00 64.04 C ATOM 895 CE1 PHE A 66 7.042 -1.558 3.031 1.00 44.54 C ATOM 896 CE2 PHE A 66 4.781 -0.871 3.378 1.00 30.21 C ATOM 897 CZ PHE A 66 5.688 -1.775 2.869 1.00 24.22 C ATOM 0 H PHE A 66 8.967 2.793 2.631 1.00 32.15 H new ATOM 0 HA PHE A 66 6.811 2.712 3.074 1.00 41.14 H new ATOM 0 HB2 PHE A 66 7.933 1.456 5.528 1.00 62.13 H new ATOM 0 HB3 PHE A 66 6.279 2.022 5.645 1.00 62.13 H new ATOM 0 HD1 PHE A 66 8.539 -0.271 3.836 1.00 64.51 H new ATOM 0 HD2 PHE A 66 4.512 0.955 4.442 1.00 64.04 H new ATOM 0 HE1 PHE A 66 7.756 -2.263 2.630 1.00 44.54 H new ATOM 0 HE2 PHE A 66 3.722 -1.039 3.252 1.00 30.21 H new ATOM 0 HZ PHE A 66 5.340 -2.652 2.344 1.00 24.22 H new ATOM 907 N ARG A 67 7.665 5.242 4.241 1.00 40.14 N ATOM 908 CA ARG A 67 7.301 6.578 4.666 1.00 32.52 C ATOM 909 C ARG A 67 6.190 7.099 3.764 1.00 43.50 C ATOM 910 O ARG A 67 6.230 6.899 2.549 1.00 61.24 O ATOM 911 CB ARG A 67 8.517 7.501 4.612 1.00 61.54 C ATOM 912 CG ARG A 67 8.312 8.803 5.363 1.00 62.43 C ATOM 913 CD ARG A 67 9.590 9.619 5.437 1.00 34.52 C ATOM 914 NE ARG A 67 9.537 10.587 6.528 1.00 22.05 N ATOM 915 CZ ARG A 67 10.567 10.881 7.315 1.00 52.14 C ATOM 916 NH1 ARG A 67 11.779 10.415 7.038 1.00 1.21 N ATOM 917 NH2 ARG A 67 10.385 11.675 8.360 1.00 43.22 N ATOM 0 H ARG A 67 8.502 5.195 3.660 1.00 40.14 H new ATOM 0 HA ARG A 67 6.946 6.551 5.696 1.00 32.52 H new ATOM 0 HB2 ARG A 67 9.379 6.980 5.029 1.00 61.54 H new ATOM 0 HB3 ARG A 67 8.751 7.722 3.571 1.00 61.54 H new ATOM 0 HG2 ARG A 67 7.535 9.388 4.871 1.00 62.43 H new ATOM 0 HG3 ARG A 67 7.959 8.589 6.372 1.00 62.43 H new ATOM 0 HD2 ARG A 67 10.441 8.954 5.579 1.00 34.52 H new ATOM 0 HD3 ARG A 67 9.747 10.140 4.493 1.00 34.52 H new ATOM 0 HE ARG A 67 8.654 11.068 6.697 1.00 22.05 H new ATOM 0 HH11 ARG A 67 11.924 9.827 6.217 1.00 1.21 H new ATOM 0 HH12 ARG A 67 12.565 10.645 7.646 1.00 1.21 H new ATOM 0 HH21 ARG A 67 9.459 12.056 8.556 1.00 43.22 H new ATOM 0 HH22 ARG A 67 11.171 11.905 8.969 1.00 43.22 H new ATOM 931 N VAL A 68 5.196 7.744 4.350 1.00 2.51 N ATOM 932 CA VAL A 68 4.050 8.204 3.586 1.00 53.23 C ATOM 933 C VAL A 68 4.426 9.374 2.676 1.00 4.22 C ATOM 934 O VAL A 68 5.002 10.372 3.119 1.00 33.42 O ATOM 935 CB VAL A 68 2.861 8.590 4.501 1.00 51.45 C ATOM 936 CG1 VAL A 68 3.233 9.707 5.463 1.00 4.14 C ATOM 937 CG2 VAL A 68 1.648 8.978 3.670 1.00 45.43 C ATOM 0 H VAL A 68 5.159 7.960 5.346 1.00 2.51 H new ATOM 0 HA VAL A 68 3.730 7.370 2.962 1.00 53.23 H new ATOM 0 HB VAL A 68 2.607 7.714 5.098 1.00 51.45 H new ATOM 0 HG11 VAL A 68 2.374 9.950 6.088 1.00 4.14 H new ATOM 0 HG12 VAL A 68 4.061 9.383 6.094 1.00 4.14 H new ATOM 0 HG13 VAL A 68 3.532 10.590 4.898 1.00 4.14 H new ATOM 0 HG21 VAL A 68 0.824 9.246 4.332 1.00 45.43 H new ATOM 0 HG22 VAL A 68 1.897 9.830 3.038 1.00 45.43 H new ATOM 0 HG23 VAL A 68 1.352 8.137 3.044 1.00 45.43 H new ATOM 947 N LEU A 69 4.135 9.219 1.391 1.00 2.22 N ATOM 948 CA LEU A 69 4.376 10.279 0.424 1.00 44.43 C ATOM 949 C LEU A 69 3.092 11.056 0.186 1.00 63.54 C ATOM 950 O LEU A 69 3.033 12.264 0.411 1.00 70.05 O ATOM 951 CB LEU A 69 4.891 9.699 -0.897 1.00 51.13 C ATOM 952 CG LEU A 69 6.141 8.827 -0.782 1.00 40.32 C ATOM 953 CD1 LEU A 69 6.540 8.301 -2.149 1.00 4.41 C ATOM 954 CD2 LEU A 69 7.288 9.605 -0.155 1.00 22.53 C ATOM 0 H LEU A 69 3.732 8.370 0.995 1.00 2.22 H new ATOM 0 HA LEU A 69 5.136 10.951 0.823 1.00 44.43 H new ATOM 0 HB2 LEU A 69 4.095 9.108 -1.350 1.00 51.13 H new ATOM 0 HB3 LEU A 69 5.104 10.523 -1.579 1.00 51.13 H new ATOM 0 HG LEU A 69 5.912 7.981 -0.134 1.00 40.32 H new ATOM 0 HD11 LEU A 69 7.432 7.681 -2.054 1.00 4.41 H new ATOM 0 HD12 LEU A 69 5.726 7.705 -2.561 1.00 4.41 H new ATOM 0 HD13 LEU A 69 6.749 9.139 -2.814 1.00 4.41 H new ATOM 0 HD21 LEU A 69 8.166 8.964 -0.084 1.00 22.53 H new ATOM 0 HD22 LEU A 69 7.521 10.472 -0.774 1.00 22.53 H new ATOM 0 HD23 LEU A 69 7.000 9.938 0.842 1.00 22.53 H new ATOM 966 N ASP A 70 2.060 10.350 -0.258 1.00 11.21 N ATOM 967 CA ASP A 70 0.758 10.954 -0.487 1.00 63.42 C ATOM 968 C ASP A 70 -0.330 9.897 -0.401 1.00 62.20 C ATOM 969 O ASP A 70 -0.143 8.762 -0.848 1.00 31.40 O ATOM 970 CB ASP A 70 0.707 11.641 -1.854 1.00 11.14 C ATOM 971 CG ASP A 70 -0.514 12.526 -2.006 1.00 53.00 C ATOM 972 OD1 ASP A 70 -0.542 13.609 -1.382 1.00 1.15 O ATOM 973 OD2 ASP A 70 -1.446 12.154 -2.745 1.00 50.24 O ATOM 0 H ASP A 70 2.102 9.353 -0.467 1.00 11.21 H new ATOM 0 HA ASP A 70 0.592 11.706 0.284 1.00 63.42 H new ATOM 0 HB2 ASP A 70 1.607 12.240 -1.991 1.00 11.14 H new ATOM 0 HB3 ASP A 70 0.705 10.885 -2.639 1.00 11.14 H new ATOM 978 N THR A 71 -1.452 10.264 0.187 1.00 4.02 N ATOM 979 CA THR A 71 -2.576 9.360 0.331 1.00 23.11 C ATOM 980 C THR A 71 -3.690 9.778 -0.617 1.00 14.24 C ATOM 981 O THR A 71 -4.297 10.837 -0.444 1.00 42.35 O ATOM 982 CB THR A 71 -3.088 9.361 1.782 1.00 54.31 C ATOM 983 OG1 THR A 71 -1.983 9.189 2.679 1.00 53.45 O ATOM 984 CG2 THR A 71 -4.099 8.251 2.006 1.00 21.22 C ATOM 0 H THR A 71 -1.610 11.193 0.577 1.00 4.02 H new ATOM 0 HA THR A 71 -2.251 8.350 0.083 1.00 23.11 H new ATOM 0 HB THR A 71 -3.578 10.316 1.972 1.00 54.31 H new ATOM 0 HG1 THR A 71 -2.309 9.191 3.603 1.00 53.45 H new ATOM 0 HG21 THR A 71 -4.444 8.276 3.040 1.00 21.22 H new ATOM 0 HG22 THR A 71 -4.948 8.392 1.337 1.00 21.22 H new ATOM 0 HG23 THR A 71 -3.632 7.287 1.802 1.00 21.22 H new ATOM 992 N GLU A 72 -3.949 8.962 -1.627 1.00 32.52 N ATOM 993 CA GLU A 72 -4.890 9.344 -2.667 1.00 73.35 C ATOM 994 C GLU A 72 -5.847 8.206 -3.022 1.00 42.55 C ATOM 995 O GLU A 72 -5.432 7.072 -3.242 1.00 54.31 O ATOM 996 CB GLU A 72 -4.122 9.805 -3.910 1.00 34.23 C ATOM 997 CG GLU A 72 -3.138 8.774 -4.442 1.00 24.53 C ATOM 998 CD GLU A 72 -2.231 9.332 -5.517 1.00 41.13 C ATOM 999 OE1 GLU A 72 -2.718 9.609 -6.636 1.00 25.34 O ATOM 1000 OE2 GLU A 72 -1.019 9.488 -5.252 1.00 44.34 O ATOM 0 H GLU A 72 -3.526 8.042 -1.748 1.00 32.52 H new ATOM 0 HA GLU A 72 -5.497 10.165 -2.286 1.00 73.35 H new ATOM 0 HB2 GLU A 72 -4.836 10.051 -4.696 1.00 34.23 H new ATOM 0 HB3 GLU A 72 -3.581 10.721 -3.672 1.00 34.23 H new ATOM 0 HG2 GLU A 72 -2.530 8.399 -3.618 1.00 24.53 H new ATOM 0 HG3 GLU A 72 -3.690 7.924 -4.843 1.00 24.53 H new ATOM 1007 N PRO A 73 -7.154 8.489 -3.031 1.00 62.05 N ATOM 1008 CA PRO A 73 -8.154 7.577 -3.561 1.00 53.34 C ATOM 1009 C PRO A 73 -8.246 7.717 -5.076 1.00 21.32 C ATOM 1010 O PRO A 73 -8.345 8.831 -5.594 1.00 61.44 O ATOM 1011 CB PRO A 73 -9.463 8.026 -2.892 1.00 21.40 C ATOM 1012 CG PRO A 73 -9.114 9.209 -2.039 1.00 52.14 C ATOM 1013 CD PRO A 73 -7.771 9.703 -2.504 1.00 2.15 C ATOM 0 HA PRO A 73 -7.922 6.531 -3.360 1.00 53.34 H new ATOM 0 HB2 PRO A 73 -10.210 8.292 -3.639 1.00 21.40 H new ATOM 0 HB3 PRO A 73 -9.887 7.223 -2.289 1.00 21.40 H new ATOM 0 HG2 PRO A 73 -9.868 9.991 -2.136 1.00 52.14 H new ATOM 0 HG3 PRO A 73 -9.079 8.929 -0.986 1.00 52.14 H new ATOM 0 HD2 PRO A 73 -7.865 10.475 -3.268 1.00 2.15 H new ATOM 0 HD3 PRO A 73 -7.191 10.131 -1.687 1.00 2.15 H new ATOM 1021 N ALA A 74 -8.200 6.603 -5.783 1.00 11.04 N ATOM 1022 CA ALA A 74 -8.178 6.644 -7.237 1.00 40.35 C ATOM 1023 C ALA A 74 -9.446 6.055 -7.834 1.00 22.44 C ATOM 1024 O ALA A 74 -10.280 5.491 -7.122 1.00 40.40 O ATOM 1025 CB ALA A 74 -6.957 5.914 -7.766 1.00 31.22 C ATOM 0 H ALA A 74 -8.177 5.666 -5.381 1.00 11.04 H new ATOM 0 HA ALA A 74 -8.126 7.690 -7.538 1.00 40.35 H new ATOM 0 HB1 ALA A 74 -6.954 5.953 -8.855 1.00 31.22 H new ATOM 0 HB2 ALA A 74 -6.054 6.390 -7.383 1.00 31.22 H new ATOM 0 HB3 ALA A 74 -6.985 4.874 -7.440 1.00 31.22 H new ATOM 1031 N ASP A 75 -9.586 6.196 -9.143 1.00 23.43 N ATOM 1032 CA ASP A 75 -10.737 5.668 -9.854 1.00 2.21 C ATOM 1033 C ASP A 75 -10.277 4.704 -10.937 1.00 2.33 C ATOM 1034 O ASP A 75 -9.081 4.438 -11.069 1.00 32.15 O ATOM 1035 CB ASP A 75 -11.562 6.801 -10.476 1.00 21.22 C ATOM 1036 CG ASP A 75 -10.846 7.500 -11.619 1.00 75.32 C ATOM 1037 OD1 ASP A 75 -10.053 8.426 -11.356 1.00 42.05 O ATOM 1038 OD2 ASP A 75 -11.094 7.142 -12.791 1.00 62.33 O ATOM 0 H ASP A 75 -8.910 6.676 -9.737 1.00 23.43 H new ATOM 0 HA ASP A 75 -11.368 5.137 -9.142 1.00 2.21 H new ATOM 0 HB2 ASP A 75 -12.507 6.397 -10.840 1.00 21.22 H new ATOM 0 HB3 ASP A 75 -11.804 7.532 -9.705 1.00 21.22 H new