USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 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 53 SER OG : rot -71:sc= -0.66! USER MOD Set 1.2: A 61 GLN : amide:sc= 1.31 K(o=0.65,f=-6.5) USER MOD Single : A 47 THR OG1 : rot -83:sc= 0.677 USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=-0.0047) USER MOD Single : A 57 SER OG : rot 86:sc= 0.845 USER MOD Single : A 65 SER OG : rot -162:sc= -1.12! USER MOD Single : A 72 HIS : no HE2:sc= -3.61! C(o=-3.6!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 39 36.002 -5.907 -8.499 1.00 0.00 N ATOM 40 CA ILE A 39 36.307 -6.092 -7.026 1.00 0.00 C ATOM 41 C ILE A 39 36.974 -4.823 -6.501 1.00 0.00 C ATOM 42 O ILE A 39 37.749 -4.205 -7.213 1.00 0.00 O ATOM 43 CB ILE A 39 37.266 -7.275 -6.820 1.00 0.00 C ATOM 44 CG1 ILE A 39 36.749 -8.502 -7.592 1.00 0.00 C ATOM 45 CG2 ILE A 39 37.406 -7.591 -5.321 1.00 0.00 C ATOM 46 CD1 ILE A 39 35.388 -8.975 -7.056 1.00 0.00 C ATOM 0 HA ILE A 39 35.378 -6.290 -6.492 1.00 0.00 H new ATOM 0 HB ILE A 39 38.251 -7.011 -7.204 1.00 0.00 H new ATOM 0 HG12 ILE A 39 36.658 -8.255 -8.650 1.00 0.00 H new ATOM 0 HG13 ILE A 39 37.473 -9.313 -7.515 1.00 0.00 H new ATOM 0 HG21 ILE A 39 38.088 -8.431 -5.188 1.00 0.00 H new ATOM 0 HG22 ILE A 39 37.800 -6.718 -4.800 1.00 0.00 H new ATOM 0 HG23 ILE A 39 36.430 -7.848 -4.911 1.00 0.00 H new ATOM 0 HD11 ILE A 39 35.054 -9.843 -7.625 1.00 0.00 H new ATOM 0 HD12 ILE A 39 35.485 -9.246 -6.005 1.00 0.00 H new ATOM 0 HD13 ILE A 39 34.658 -8.172 -7.158 1.00 0.00 H new ATOM 58 N ASP A 40 36.660 -4.416 -5.283 1.00 0.00 N ATOM 59 CA ASP A 40 37.232 -3.155 -4.675 1.00 0.00 C ATOM 60 C ASP A 40 36.600 -1.901 -5.315 1.00 0.00 C ATOM 61 O ASP A 40 36.196 -0.988 -4.614 1.00 0.00 O ATOM 62 CB ASP A 40 38.788 -3.170 -4.745 1.00 0.00 C ATOM 63 CG ASP A 40 39.391 -2.011 -5.572 1.00 0.00 C ATOM 64 OD1 ASP A 40 39.417 -0.901 -5.065 1.00 0.00 O ATOM 65 OD2 ASP A 40 39.838 -2.262 -6.685 1.00 0.00 O ATOM 0 H ASP A 40 36.016 -4.917 -4.671 1.00 0.00 H new ATOM 0 HA ASP A 40 36.973 -3.117 -3.617 1.00 0.00 H new ATOM 0 HB2 ASP A 40 39.188 -3.126 -3.732 1.00 0.00 H new ATOM 0 HB3 ASP A 40 39.113 -4.117 -5.175 1.00 0.00 H new ATOM 70 N ARG A 41 36.507 -1.862 -6.624 1.00 0.00 N ATOM 71 CA ARG A 41 35.900 -0.713 -7.343 1.00 0.00 C ATOM 72 C ARG A 41 34.435 -0.568 -6.907 1.00 0.00 C ATOM 73 O ARG A 41 34.024 0.508 -6.516 1.00 0.00 O ATOM 74 CB ARG A 41 35.976 -0.986 -8.846 1.00 0.00 C ATOM 75 CG ARG A 41 37.428 -0.841 -9.330 1.00 0.00 C ATOM 76 CD ARG A 41 37.741 -1.926 -10.370 1.00 0.00 C ATOM 77 NE ARG A 41 38.253 -3.151 -9.677 1.00 0.00 N ATOM 78 CZ ARG A 41 39.408 -3.653 -9.991 1.00 0.00 C ATOM 79 NH1 ARG A 41 39.514 -4.403 -11.052 1.00 0.00 N ATOM 80 NH2 ARG A 41 40.438 -3.432 -9.217 1.00 0.00 N ATOM 0 H ARG A 41 36.840 -2.607 -7.236 1.00 0.00 H new ATOM 0 HA ARG A 41 36.433 0.209 -7.112 1.00 0.00 H new ATOM 0 HB2 ARG A 41 35.610 -1.990 -9.061 1.00 0.00 H new ATOM 0 HB3 ARG A 41 35.333 -0.290 -9.384 1.00 0.00 H new ATOM 0 HG2 ARG A 41 37.579 0.147 -9.765 1.00 0.00 H new ATOM 0 HG3 ARG A 41 38.112 -0.925 -8.486 1.00 0.00 H new ATOM 0 HD2 ARG A 41 36.844 -2.167 -10.941 1.00 0.00 H new ATOM 0 HD3 ARG A 41 38.483 -1.561 -11.080 1.00 0.00 H new ATOM 0 HE ARG A 41 37.689 -3.595 -8.952 1.00 0.00 H new ATOM 0 HH11 ARG A 41 38.693 -4.591 -11.628 1.00 0.00 H new ATOM 0 HH12 ARG A 41 40.418 -4.802 -11.306 1.00 0.00 H new ATOM 0 HH21 ARG A 41 40.331 -2.869 -8.373 1.00 0.00 H new ATOM 0 HH22 ARG A 41 41.349 -3.823 -9.457 1.00 0.00 H new ATOM 94 N LEU A 42 33.662 -1.663 -6.920 1.00 0.00 N ATOM 95 CA LEU A 42 32.221 -1.640 -6.473 1.00 0.00 C ATOM 96 C LEU A 42 32.079 -0.993 -5.100 1.00 0.00 C ATOM 97 O LEU A 42 31.219 -0.169 -4.878 1.00 0.00 O ATOM 98 CB LEU A 42 31.763 -3.096 -6.448 1.00 0.00 C ATOM 99 CG LEU A 42 32.166 -3.907 -5.201 1.00 0.00 C ATOM 100 CD1 LEU A 42 31.341 -5.170 -5.210 1.00 0.00 C ATOM 101 CD2 LEU A 42 33.635 -4.335 -5.275 1.00 0.00 C ATOM 0 H LEU A 42 33.987 -2.579 -7.229 1.00 0.00 H new ATOM 0 HA LEU A 42 31.608 -1.046 -7.150 1.00 0.00 H new ATOM 0 HB2 LEU A 42 30.677 -3.117 -6.535 1.00 0.00 H new ATOM 0 HB3 LEU A 42 32.163 -3.598 -7.329 1.00 0.00 H new ATOM 0 HG LEU A 42 32.011 -3.298 -4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 42 31.595 -5.777 -4.341 1.00 0.00 H new ATOM 0 HD12 LEU A 42 30.282 -4.913 -5.176 1.00 0.00 H new ATOM 0 HD13 LEU A 42 31.549 -5.734 -6.119 1.00 0.00 H new ATOM 0 HD21 LEU A 42 33.893 -4.906 -4.383 1.00 0.00 H new ATOM 0 HD22 LEU A 42 33.790 -4.954 -6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 42 34.269 -3.450 -5.336 1.00 0.00 H new ATOM 113 N ILE A 43 32.961 -1.361 -4.218 1.00 0.00 N ATOM 114 CA ILE A 43 33.009 -0.800 -2.833 1.00 0.00 C ATOM 115 C ILE A 43 33.025 0.747 -2.924 1.00 0.00 C ATOM 116 O ILE A 43 32.252 1.418 -2.255 1.00 0.00 O ATOM 117 CB ILE A 43 34.310 -1.322 -2.159 1.00 0.00 C ATOM 118 CG1 ILE A 43 34.278 -2.858 -2.066 1.00 0.00 C ATOM 119 CG2 ILE A 43 34.481 -0.738 -0.761 1.00 0.00 C ATOM 120 CD1 ILE A 43 35.626 -3.389 -1.574 1.00 0.00 C ATOM 0 H ILE A 43 33.683 -2.057 -4.405 1.00 0.00 H new ATOM 0 HA ILE A 43 32.143 -1.106 -2.246 1.00 0.00 H new ATOM 0 HB ILE A 43 35.153 -1.006 -2.774 1.00 0.00 H new ATOM 0 HG12 ILE A 43 33.486 -3.171 -1.386 1.00 0.00 H new ATOM 0 HG13 ILE A 43 34.046 -3.283 -3.042 1.00 0.00 H new ATOM 0 HG21 ILE A 43 35.399 -1.122 -0.316 1.00 0.00 H new ATOM 0 HG22 ILE A 43 34.535 0.349 -0.825 1.00 0.00 H new ATOM 0 HG23 ILE A 43 33.631 -1.023 -0.141 1.00 0.00 H new ATOM 0 HD11 ILE A 43 35.588 -4.477 -1.513 1.00 0.00 H new ATOM 0 HD12 ILE A 43 36.410 -3.091 -2.270 1.00 0.00 H new ATOM 0 HD13 ILE A 43 35.841 -2.978 -0.588 1.00 0.00 H new ATOM 132 N ASP A 44 33.899 1.295 -3.757 1.00 0.00 N ATOM 133 CA ASP A 44 33.981 2.785 -3.911 1.00 0.00 C ATOM 134 C ASP A 44 32.890 3.331 -4.877 1.00 0.00 C ATOM 135 O ASP A 44 32.670 4.529 -4.944 1.00 0.00 O ATOM 136 CB ASP A 44 35.375 3.169 -4.425 1.00 0.00 C ATOM 137 CG ASP A 44 35.949 4.303 -3.569 1.00 0.00 C ATOM 138 OD1 ASP A 44 36.253 4.052 -2.415 1.00 0.00 O ATOM 139 OD2 ASP A 44 36.072 5.402 -4.082 1.00 0.00 O ATOM 0 H ASP A 44 34.555 0.768 -4.333 1.00 0.00 H new ATOM 0 HA ASP A 44 33.806 3.234 -2.933 1.00 0.00 H new ATOM 0 HB2 ASP A 44 36.037 2.304 -4.390 1.00 0.00 H new ATOM 0 HB3 ASP A 44 35.315 3.482 -5.467 1.00 0.00 H new ATOM 144 N ARG A 45 32.203 2.467 -5.598 1.00 0.00 N ATOM 145 CA ARG A 45 31.109 2.880 -6.521 1.00 0.00 C ATOM 146 C ARG A 45 29.824 2.952 -5.686 1.00 0.00 C ATOM 147 O ARG A 45 29.175 3.981 -5.595 1.00 0.00 O ATOM 148 CB ARG A 45 30.965 1.787 -7.601 1.00 0.00 C ATOM 149 CG ARG A 45 32.152 1.782 -8.576 1.00 0.00 C ATOM 150 CD ARG A 45 32.391 3.162 -9.218 1.00 0.00 C ATOM 151 NE ARG A 45 33.298 3.976 -8.338 1.00 0.00 N ATOM 152 CZ ARG A 45 34.587 3.775 -8.338 1.00 0.00 C ATOM 153 NH1 ARG A 45 35.095 2.803 -7.636 1.00 0.00 N ATOM 154 NH2 ARG A 45 35.364 4.558 -9.031 1.00 0.00 N ATOM 0 H ARG A 45 32.369 1.461 -5.577 1.00 0.00 H new ATOM 0 HA ARG A 45 31.310 3.840 -6.996 1.00 0.00 H new ATOM 0 HB2 ARG A 45 30.886 0.811 -7.121 1.00 0.00 H new ATOM 0 HB3 ARG A 45 30.040 1.945 -8.156 1.00 0.00 H new ATOM 0 HG2 ARG A 45 33.052 1.470 -8.047 1.00 0.00 H new ATOM 0 HG3 ARG A 45 31.972 1.046 -9.360 1.00 0.00 H new ATOM 0 HD2 ARG A 45 32.836 3.043 -10.206 1.00 0.00 H new ATOM 0 HD3 ARG A 45 31.442 3.679 -9.357 1.00 0.00 H new ATOM 0 HE ARG A 45 32.901 4.695 -7.733 1.00 0.00 H new ATOM 0 HH11 ARG A 45 34.485 2.198 -7.086 1.00 0.00 H new ATOM 0 HH12 ARG A 45 36.103 2.646 -7.636 1.00 0.00 H new ATOM 0 HH21 ARG A 45 34.964 5.325 -9.571 1.00 0.00 H new ATOM 0 HH22 ARG A 45 36.372 4.404 -9.033 1.00 0.00 H new ATOM 168 N ILE A 46 29.502 1.843 -5.057 1.00 0.00 N ATOM 169 CA ILE A 46 28.315 1.724 -4.173 1.00 0.00 C ATOM 170 C ILE A 46 28.470 2.675 -2.974 1.00 0.00 C ATOM 171 O ILE A 46 27.486 3.192 -2.523 1.00 0.00 O ATOM 172 CB ILE A 46 28.196 0.247 -3.735 1.00 0.00 C ATOM 173 CG1 ILE A 46 27.408 -0.510 -4.811 1.00 0.00 C ATOM 174 CG2 ILE A 46 27.432 0.114 -2.418 1.00 0.00 C ATOM 175 CD1 ILE A 46 28.238 -0.676 -6.084 1.00 0.00 C ATOM 0 H ILE A 46 30.045 0.983 -5.131 1.00 0.00 H new ATOM 0 HA ILE A 46 27.400 2.010 -4.692 1.00 0.00 H new ATOM 0 HB ILE A 46 29.200 -0.155 -3.603 1.00 0.00 H new ATOM 0 HG12 ILE A 46 27.117 -1.490 -4.432 1.00 0.00 H new ATOM 0 HG13 ILE A 46 26.489 0.029 -5.040 1.00 0.00 H new ATOM 0 HG21 ILE A 46 27.367 -0.938 -2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 46 27.956 0.665 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 46 26.428 0.520 -2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 46 27.655 -1.216 -6.830 1.00 0.00 H new ATOM 0 HD12 ILE A 46 28.506 0.306 -6.474 1.00 0.00 H new ATOM 0 HD13 ILE A 46 29.145 -1.236 -5.857 1.00 0.00 H new ATOM 187 N THR A 47 29.684 2.900 -2.441 1.00 0.00 N ATOM 188 CA THR A 47 29.850 3.811 -1.231 1.00 0.00 C ATOM 189 C THR A 47 29.029 5.115 -1.321 1.00 0.00 C ATOM 190 O THR A 47 28.516 5.530 -0.317 1.00 0.00 O ATOM 191 CB THR A 47 31.327 4.180 -0.969 1.00 0.00 C ATOM 192 OG1 THR A 47 31.417 5.018 0.193 1.00 0.00 O ATOM 193 CG2 THR A 47 31.905 4.946 -2.158 1.00 0.00 C ATOM 0 H THR A 47 30.551 2.494 -2.793 1.00 0.00 H new ATOM 0 HA THR A 47 29.466 3.220 -0.400 1.00 0.00 H new ATOM 0 HB THR A 47 31.888 3.258 -0.818 1.00 0.00 H new ATOM 0 HG1 THR A 47 31.235 5.947 -0.059 1.00 0.00 H new ATOM 0 HG21 THR A 47 32.946 5.198 -1.957 1.00 0.00 H new ATOM 0 HG22 THR A 47 31.848 4.326 -3.053 1.00 0.00 H new ATOM 0 HG23 THR A 47 31.334 5.861 -2.314 1.00 0.00 H new ATOM 201 N GLU A 48 28.919 5.749 -2.482 1.00 0.00 N ATOM 202 CA GLU A 48 28.123 7.040 -2.586 1.00 0.00 C ATOM 203 C GLU A 48 26.680 6.860 -2.063 1.00 0.00 C ATOM 204 O GLU A 48 26.130 7.804 -1.515 1.00 0.00 O ATOM 205 CB GLU A 48 28.100 7.550 -4.041 1.00 0.00 C ATOM 206 CG GLU A 48 27.379 6.554 -4.965 1.00 0.00 C ATOM 207 CD GLU A 48 27.631 6.938 -6.423 1.00 0.00 C ATOM 208 OE1 GLU A 48 28.694 6.615 -6.923 1.00 0.00 O ATOM 209 OE2 GLU A 48 26.757 7.551 -7.015 1.00 0.00 O ATOM 0 H GLU A 48 29.341 5.433 -3.355 1.00 0.00 H new ATOM 0 HA GLU A 48 28.619 7.781 -1.959 1.00 0.00 H new ATOM 0 HB2 GLU A 48 27.600 8.517 -4.083 1.00 0.00 H new ATOM 0 HB3 GLU A 48 29.120 7.704 -4.392 1.00 0.00 H new ATOM 0 HG2 GLU A 48 27.738 5.542 -4.777 1.00 0.00 H new ATOM 0 HG3 GLU A 48 26.309 6.557 -4.757 1.00 0.00 H new ATOM 216 N ARG A 49 26.066 5.676 -2.192 1.00 0.00 N ATOM 217 CA ARG A 49 24.680 5.484 -1.657 1.00 0.00 C ATOM 218 C ARG A 49 24.675 5.742 -0.130 1.00 0.00 C ATOM 219 O ARG A 49 23.731 6.310 0.394 1.00 0.00 O ATOM 220 CB ARG A 49 24.171 4.071 -1.984 1.00 0.00 C ATOM 221 CG ARG A 49 25.054 2.976 -1.364 1.00 0.00 C ATOM 222 CD ARG A 49 24.376 2.285 -0.175 1.00 0.00 C ATOM 223 NE ARG A 49 23.048 1.687 -0.551 1.00 0.00 N ATOM 224 CZ ARG A 49 22.293 1.147 0.373 1.00 0.00 C ATOM 225 NH1 ARG A 49 21.812 1.891 1.332 1.00 0.00 N ATOM 226 NH2 ARG A 49 22.031 -0.134 0.338 1.00 0.00 N ATOM 0 H ARG A 49 26.474 4.856 -2.641 1.00 0.00 H new ATOM 0 HA ARG A 49 24.006 6.197 -2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 49 23.150 3.961 -1.619 1.00 0.00 H new ATOM 0 HB3 ARG A 49 24.139 3.940 -3.066 1.00 0.00 H new ATOM 0 HG2 ARG A 49 25.295 2.233 -2.124 1.00 0.00 H new ATOM 0 HG3 ARG A 49 25.997 3.415 -1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 49 25.030 1.502 0.210 1.00 0.00 H new ATOM 0 HD3 ARG A 49 24.234 3.006 0.630 1.00 0.00 H new ATOM 0 HE ARG A 49 22.737 1.702 -1.522 1.00 0.00 H new ATOM 0 HH11 ARG A 49 22.025 2.888 1.359 1.00 0.00 H new ATOM 0 HH12 ARG A 49 21.224 1.475 2.054 1.00 0.00 H new ATOM 0 HH21 ARG A 49 22.415 -0.713 -0.409 1.00 0.00 H new ATOM 0 HH22 ARG A 49 21.443 -0.554 1.058 1.00 0.00 H new ATOM 240 N ALA A 50 25.752 5.387 0.566 1.00 0.00 N ATOM 241 CA ALA A 50 25.867 5.664 2.045 1.00 0.00 C ATOM 242 C ALA A 50 26.693 6.951 2.279 1.00 0.00 C ATOM 243 O ALA A 50 26.525 7.635 3.272 1.00 0.00 O ATOM 244 CB ALA A 50 26.594 4.500 2.710 1.00 0.00 C ATOM 0 H ALA A 50 26.560 4.913 0.162 1.00 0.00 H new ATOM 0 HA ALA A 50 24.869 5.787 2.465 1.00 0.00 H new ATOM 0 HB1 ALA A 50 26.683 4.690 3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 50 26.031 3.580 2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 50 27.589 4.397 2.276 1.00 0.00 H new ATOM 250 N GLU A 51 27.588 7.231 1.353 1.00 0.00 N ATOM 251 CA GLU A 51 28.504 8.391 1.365 1.00 0.00 C ATOM 252 C GLU A 51 29.337 8.496 2.680 1.00 0.00 C ATOM 253 O GLU A 51 29.916 9.530 2.982 1.00 0.00 O ATOM 254 CB GLU A 51 27.676 9.621 0.988 1.00 0.00 C ATOM 255 CG GLU A 51 27.142 10.374 2.216 1.00 0.00 C ATOM 256 CD GLU A 51 26.530 11.711 1.786 1.00 0.00 C ATOM 257 OE1 GLU A 51 27.281 12.657 1.616 1.00 0.00 O ATOM 258 OE2 GLU A 51 25.321 11.765 1.637 1.00 0.00 O ATOM 0 H GLU A 51 27.715 6.642 0.530 1.00 0.00 H new ATOM 0 HA GLU A 51 29.295 8.282 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 51 28.288 10.297 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 51 26.838 9.312 0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 51 26.392 9.769 2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 51 27.950 10.546 2.927 1.00 0.00 H new ATOM 265 N ASP A 52 29.457 7.394 3.418 1.00 0.00 N ATOM 266 CA ASP A 52 30.287 7.362 4.664 1.00 0.00 C ATOM 267 C ASP A 52 31.633 6.698 4.325 1.00 0.00 C ATOM 268 O ASP A 52 32.672 7.301 4.525 1.00 0.00 O ATOM 269 CB ASP A 52 29.551 6.565 5.745 1.00 0.00 C ATOM 270 CG ASP A 52 28.514 7.463 6.420 1.00 0.00 C ATOM 271 OD1 ASP A 52 28.915 8.301 7.211 1.00 0.00 O ATOM 272 OD2 ASP A 52 27.340 7.303 6.129 1.00 0.00 O ATOM 0 H ASP A 52 29.002 6.509 3.194 1.00 0.00 H new ATOM 0 HA ASP A 52 30.460 8.370 5.040 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.063 5.696 5.303 1.00 0.00 H new ATOM 0 HB3 ASP A 52 30.260 6.191 6.483 1.00 0.00 H new ATOM 277 N SER A 53 31.611 5.461 3.788 1.00 0.00 N ATOM 278 CA SER A 53 32.879 4.715 3.382 1.00 0.00 C ATOM 279 C SER A 53 33.891 5.643 2.657 1.00 0.00 C ATOM 280 O SER A 53 34.936 5.944 3.211 1.00 0.00 O ATOM 281 CB SER A 53 32.482 3.504 2.497 1.00 0.00 C ATOM 282 OG SER A 53 32.627 2.301 3.244 1.00 0.00 O ATOM 0 H SER A 53 30.752 4.939 3.616 1.00 0.00 H new ATOM 0 HA SER A 53 33.385 4.359 4.279 1.00 0.00 H new ATOM 0 HB2 SER A 53 31.452 3.611 2.157 1.00 0.00 H new ATOM 0 HB3 SER A 53 33.110 3.469 1.607 1.00 0.00 H new ATOM 0 HG SER A 53 33.579 2.112 3.379 1.00 0.00 H new ATOM 288 N GLY A 54 33.577 6.097 1.460 1.00 0.00 N ATOM 289 CA GLY A 54 34.493 7.012 0.683 1.00 0.00 C ATOM 290 C GLY A 54 34.913 8.228 1.531 1.00 0.00 C ATOM 291 O GLY A 54 36.053 8.659 1.458 1.00 0.00 O ATOM 0 H GLY A 54 32.708 5.868 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 54 35.379 6.462 0.367 1.00 0.00 H new ATOM 0 HA3 GLY A 54 33.990 7.352 -0.222 1.00 0.00 H new ATOM 295 N ASN A 55 34.007 8.772 2.332 1.00 0.00 N ATOM 296 CA ASN A 55 34.350 9.952 3.197 1.00 0.00 C ATOM 297 C ASN A 55 35.394 9.540 4.249 1.00 0.00 C ATOM 298 O ASN A 55 36.345 10.271 4.479 1.00 0.00 O ATOM 299 CB ASN A 55 33.085 10.483 3.890 1.00 0.00 C ATOM 300 CG ASN A 55 33.380 11.801 4.601 1.00 0.00 C ATOM 301 OD1 ASN A 55 33.749 12.783 3.986 1.00 0.00 O ATOM 302 ND2 ASN A 55 33.217 11.868 5.887 1.00 0.00 N ATOM 0 H ASN A 55 33.045 8.444 2.419 1.00 0.00 H new ATOM 0 HA ASN A 55 34.766 10.742 2.572 1.00 0.00 H new ATOM 0 HB2 ASN A 55 32.294 10.629 3.154 1.00 0.00 H new ATOM 0 HB3 ASN A 55 32.721 9.749 4.609 1.00 0.00 H new ATOM 0 HD21 ASN A 55 33.398 12.743 6.379 1.00 0.00 H new ATOM 0 HD22 ASN A 55 32.908 11.046 6.405 1.00 0.00 H new ATOM 309 N GLU A 56 35.240 8.373 4.869 1.00 0.00 N ATOM 310 CA GLU A 56 36.247 7.913 5.882 1.00 0.00 C ATOM 311 C GLU A 56 37.568 7.614 5.147 1.00 0.00 C ATOM 312 O GLU A 56 37.614 6.753 4.267 1.00 0.00 O ATOM 313 CB GLU A 56 35.756 6.644 6.617 1.00 0.00 C ATOM 314 CG GLU A 56 36.339 6.584 8.047 1.00 0.00 C ATOM 315 CD GLU A 56 37.851 6.868 8.040 1.00 0.00 C ATOM 316 OE1 GLU A 56 38.604 5.999 7.622 1.00 0.00 O ATOM 317 OE2 GLU A 56 38.226 7.958 8.443 1.00 0.00 O ATOM 0 H GLU A 56 34.463 7.731 4.711 1.00 0.00 H new ATOM 0 HA GLU A 56 36.392 8.694 6.628 1.00 0.00 H new ATOM 0 HB2 GLU A 56 34.667 6.642 6.662 1.00 0.00 H new ATOM 0 HB3 GLU A 56 36.054 5.756 6.059 1.00 0.00 H new ATOM 0 HG2 GLU A 56 35.832 7.312 8.681 1.00 0.00 H new ATOM 0 HG3 GLU A 56 36.152 5.601 8.478 1.00 0.00 H new ATOM 324 N SER A 57 38.629 8.332 5.504 1.00 0.00 N ATOM 325 CA SER A 57 39.985 8.160 4.870 1.00 0.00 C ATOM 326 C SER A 57 39.987 8.633 3.407 1.00 0.00 C ATOM 327 O SER A 57 40.716 9.549 3.065 1.00 0.00 O ATOM 328 CB SER A 57 40.425 6.704 4.978 1.00 0.00 C ATOM 329 OG SER A 57 41.028 6.494 6.249 1.00 0.00 O ATOM 0 H SER A 57 38.602 9.048 6.230 1.00 0.00 H new ATOM 0 HA SER A 57 40.699 8.784 5.408 1.00 0.00 H new ATOM 0 HB2 SER A 57 39.568 6.042 4.854 1.00 0.00 H new ATOM 0 HB3 SER A 57 41.131 6.464 4.183 1.00 0.00 H new ATOM 0 HG SER A 57 40.335 6.282 6.909 1.00 0.00 H new ATOM 335 N GLU A 58 39.187 8.009 2.561 1.00 0.00 N ATOM 336 CA GLU A 58 39.091 8.362 1.090 1.00 0.00 C ATOM 337 C GLU A 58 40.316 7.800 0.364 1.00 0.00 C ATOM 338 O GLU A 58 41.443 8.186 0.633 1.00 0.00 O ATOM 339 CB GLU A 58 38.981 9.885 0.872 1.00 0.00 C ATOM 340 CG GLU A 58 38.146 10.177 -0.384 1.00 0.00 C ATOM 341 CD GLU A 58 38.847 9.617 -1.625 1.00 0.00 C ATOM 342 OE1 GLU A 58 39.856 10.183 -2.015 1.00 0.00 O ATOM 343 OE2 GLU A 58 38.360 8.636 -2.164 1.00 0.00 O ATOM 0 H GLU A 58 38.574 7.242 2.838 1.00 0.00 H new ATOM 0 HA GLU A 58 38.183 7.918 0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 58 38.520 10.353 1.742 1.00 0.00 H new ATOM 0 HB3 GLU A 58 39.976 10.318 0.766 1.00 0.00 H new ATOM 0 HG2 GLU A 58 37.156 9.731 -0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 58 38.002 11.252 -0.492 1.00 0.00 H new ATOM 350 N GLY A 59 40.093 6.857 -0.535 1.00 0.00 N ATOM 351 CA GLY A 59 41.222 6.203 -1.277 1.00 0.00 C ATOM 352 C GLY A 59 41.459 4.801 -0.701 1.00 0.00 C ATOM 353 O GLY A 59 41.775 3.882 -1.435 1.00 0.00 O ATOM 0 H GLY A 59 39.166 6.513 -0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.985 6.138 -2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 59 42.127 6.803 -1.188 1.00 0.00 H new ATOM 357 N ASP A 60 41.283 4.628 0.602 1.00 0.00 N ATOM 358 CA ASP A 60 41.463 3.283 1.230 1.00 0.00 C ATOM 359 C ASP A 60 40.491 2.267 0.598 1.00 0.00 C ATOM 360 O ASP A 60 40.812 1.098 0.481 1.00 0.00 O ATOM 361 CB ASP A 60 41.246 3.378 2.753 1.00 0.00 C ATOM 362 CG ASP A 60 39.809 3.805 3.082 1.00 0.00 C ATOM 363 OD1 ASP A 60 39.450 4.935 2.761 1.00 0.00 O ATOM 364 OD2 ASP A 60 39.095 2.998 3.655 1.00 0.00 O ATOM 0 H ASP A 60 41.021 5.371 1.251 1.00 0.00 H new ATOM 0 HA ASP A 60 42.481 2.938 1.049 1.00 0.00 H new ATOM 0 HB2 ASP A 60 41.456 2.413 3.214 1.00 0.00 H new ATOM 0 HB3 ASP A 60 41.948 4.095 3.179 1.00 0.00 H new ATOM 369 N GLN A 61 39.324 2.715 0.170 1.00 0.00 N ATOM 370 CA GLN A 61 38.323 1.821 -0.479 1.00 0.00 C ATOM 371 C GLN A 61 38.471 1.824 -2.032 1.00 0.00 C ATOM 372 O GLN A 61 37.564 1.406 -2.739 1.00 0.00 O ATOM 373 CB GLN A 61 36.934 2.315 -0.050 1.00 0.00 C ATOM 374 CG GLN A 61 36.699 1.854 1.387 1.00 0.00 C ATOM 375 CD GLN A 61 36.156 2.983 2.281 1.00 0.00 C ATOM 376 OE1 GLN A 61 35.213 2.774 3.004 1.00 0.00 O ATOM 377 NE2 GLN A 61 36.730 4.158 2.310 1.00 0.00 N ATOM 0 H GLN A 61 39.027 3.687 0.250 1.00 0.00 H new ATOM 0 HA GLN A 61 38.478 0.789 -0.165 1.00 0.00 H new ATOM 0 HB2 GLN A 61 36.877 3.401 -0.117 1.00 0.00 H new ATOM 0 HB3 GLN A 61 36.165 1.914 -0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 61 35.995 1.022 1.389 1.00 0.00 H new ATOM 0 HG3 GLN A 61 37.634 1.481 1.804 1.00 0.00 H new ATOM 0 HE21 GLN A 61 37.528 4.351 1.705 1.00 0.00 H new ATOM 0 HE22 GLN A 61 36.379 4.882 2.938 1.00 0.00 H new ATOM 386 N GLU A 62 39.609 2.270 -2.565 1.00 0.00 N ATOM 387 CA GLU A 62 39.827 2.290 -4.057 1.00 0.00 C ATOM 388 C GLU A 62 41.298 1.953 -4.386 1.00 0.00 C ATOM 389 O GLU A 62 41.569 1.087 -5.200 1.00 0.00 O ATOM 390 CB GLU A 62 39.486 3.692 -4.590 1.00 0.00 C ATOM 391 CG GLU A 62 39.614 3.726 -6.124 1.00 0.00 C ATOM 392 CD GLU A 62 38.278 3.348 -6.785 1.00 0.00 C ATOM 393 OE1 GLU A 62 37.787 2.253 -6.539 1.00 0.00 O ATOM 394 OE2 GLU A 62 37.761 4.154 -7.540 1.00 0.00 O ATOM 0 H GLU A 62 40.395 2.621 -2.019 1.00 0.00 H new ATOM 0 HA GLU A 62 39.185 1.545 -4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 62 38.472 3.963 -4.297 1.00 0.00 H new ATOM 0 HB3 GLU A 62 40.154 4.430 -4.146 1.00 0.00 H new ATOM 0 HG2 GLU A 62 39.917 4.722 -6.447 1.00 0.00 H new ATOM 0 HG3 GLU A 62 40.394 3.035 -6.445 1.00 0.00 H new ATOM 401 N GLU A 63 42.238 2.633 -3.754 1.00 0.00 N ATOM 402 CA GLU A 63 43.694 2.377 -3.996 1.00 0.00 C ATOM 403 C GLU A 63 44.216 1.347 -2.980 1.00 0.00 C ATOM 404 O GLU A 63 44.886 0.400 -3.358 1.00 0.00 O ATOM 405 CB GLU A 63 44.470 3.693 -3.837 1.00 0.00 C ATOM 406 CG GLU A 63 45.699 3.686 -4.754 1.00 0.00 C ATOM 407 CD GLU A 63 45.282 4.080 -6.172 1.00 0.00 C ATOM 408 OE1 GLU A 63 45.277 5.266 -6.457 1.00 0.00 O ATOM 409 OE2 GLU A 63 44.971 3.190 -6.944 1.00 0.00 O ATOM 0 H GLU A 63 42.048 3.366 -3.070 1.00 0.00 H new ATOM 0 HA GLU A 63 43.833 1.987 -5.004 1.00 0.00 H new ATOM 0 HB2 GLU A 63 43.826 4.537 -4.083 1.00 0.00 H new ATOM 0 HB3 GLU A 63 44.780 3.820 -2.800 1.00 0.00 H new ATOM 0 HG2 GLU A 63 46.450 4.381 -4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 63 46.156 2.696 -4.760 1.00 0.00 H new ATOM 416 N LEU A 64 43.921 1.530 -1.697 1.00 0.00 N ATOM 417 CA LEU A 64 44.409 0.565 -0.658 1.00 0.00 C ATOM 418 C LEU A 64 43.720 -0.796 -0.854 1.00 0.00 C ATOM 419 O LEU A 64 44.361 -1.734 -1.300 1.00 0.00 O ATOM 420 CB LEU A 64 44.139 1.121 0.754 1.00 0.00 C ATOM 421 CG LEU A 64 44.903 0.297 1.798 1.00 0.00 C ATOM 422 CD1 LEU A 64 46.388 0.670 1.762 1.00 0.00 C ATOM 423 CD2 LEU A 64 44.345 0.601 3.190 1.00 0.00 C ATOM 0 H LEU A 64 43.365 2.306 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 64 45.485 0.430 -0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 64 44.446 2.165 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 64 43.070 1.092 0.967 1.00 0.00 H new ATOM 0 HG LEU A 64 44.787 -0.764 1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 64 46.929 0.083 2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 64 46.792 0.462 0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 64 46.502 1.731 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 64 44.886 0.017 3.934 1.00 0.00 H new ATOM 0 HD22 LEU A 64 44.464 1.663 3.406 1.00 0.00 H new ATOM 0 HD23 LEU A 64 43.287 0.340 3.223 1.00 0.00 H new ATOM 435 N SER A 65 42.426 -0.911 -0.540 1.00 0.00 N ATOM 436 CA SER A 65 41.689 -2.212 -0.707 1.00 0.00 C ATOM 437 C SER A 65 42.450 -3.362 0.041 1.00 0.00 C ATOM 438 O SER A 65 43.216 -3.083 0.954 1.00 0.00 O ATOM 439 CB SER A 65 41.552 -2.459 -2.217 1.00 0.00 C ATOM 440 OG SER A 65 40.854 -3.682 -2.477 1.00 0.00 O ATOM 0 H SER A 65 41.858 -0.147 -0.174 1.00 0.00 H new ATOM 0 HA SER A 65 40.694 -2.179 -0.263 1.00 0.00 H new ATOM 0 HB2 SER A 65 41.019 -1.627 -2.678 1.00 0.00 H new ATOM 0 HB3 SER A 65 42.541 -2.497 -2.674 1.00 0.00 H new ATOM 0 HG SER A 65 41.022 -3.965 -3.400 1.00 0.00 H new ATOM 446 N ALA A 66 42.240 -4.632 -0.336 1.00 0.00 N ATOM 447 CA ALA A 66 42.919 -5.810 0.318 1.00 0.00 C ATOM 448 C ALA A 66 42.488 -5.975 1.795 1.00 0.00 C ATOM 449 O ALA A 66 41.897 -6.980 2.163 1.00 0.00 O ATOM 450 CB ALA A 66 44.435 -5.651 0.197 1.00 0.00 C ATOM 0 H ALA A 66 41.606 -4.892 -1.092 1.00 0.00 H new ATOM 0 HA ALA A 66 42.612 -6.719 -0.198 1.00 0.00 H new ATOM 0 HB1 ALA A 66 44.929 -6.501 0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 66 44.713 -5.608 -0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 66 44.745 -4.731 0.692 1.00 0.00 H new ATOM 456 N LEU A 67 42.783 -5.001 2.615 1.00 0.00 N ATOM 457 CA LEU A 67 42.418 -5.024 4.078 1.00 0.00 C ATOM 458 C LEU A 67 40.945 -4.628 4.241 1.00 0.00 C ATOM 459 O LEU A 67 40.195 -5.258 4.965 1.00 0.00 O ATOM 460 CB LEU A 67 43.278 -4.014 4.890 1.00 0.00 C ATOM 461 CG LEU A 67 44.648 -3.747 4.233 1.00 0.00 C ATOM 462 CD1 LEU A 67 45.425 -2.753 5.083 1.00 0.00 C ATOM 463 CD2 LEU A 67 45.435 -5.058 4.121 1.00 0.00 C ATOM 0 H LEU A 67 43.279 -4.158 2.327 1.00 0.00 H new ATOM 0 HA LEU A 67 42.599 -6.032 4.451 1.00 0.00 H new ATOM 0 HB2 LEU A 67 42.735 -3.074 4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 67 43.430 -4.399 5.898 1.00 0.00 H new ATOM 0 HG LEU A 67 44.499 -3.336 3.234 1.00 0.00 H new ATOM 0 HD11 LEU A 67 46.394 -2.561 4.623 1.00 0.00 H new ATOM 0 HD12 LEU A 67 44.866 -1.820 5.154 1.00 0.00 H new ATOM 0 HD13 LEU A 67 45.572 -3.165 6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 67 46.402 -4.864 3.656 1.00 0.00 H new ATOM 0 HD22 LEU A 67 45.588 -5.477 5.116 1.00 0.00 H new ATOM 0 HD23 LEU A 67 44.875 -5.767 3.511 1.00 0.00 H new ATOM 475 N VAL A 68 40.564 -3.566 3.571 1.00 0.00 N ATOM 476 CA VAL A 68 39.155 -3.006 3.620 1.00 0.00 C ATOM 477 C VAL A 68 38.085 -4.118 3.491 1.00 0.00 C ATOM 478 O VAL A 68 37.167 -4.198 4.289 1.00 0.00 O ATOM 479 CB VAL A 68 38.999 -1.972 2.468 1.00 0.00 C ATOM 480 CG1 VAL A 68 37.604 -1.336 2.474 1.00 0.00 C ATOM 481 CG2 VAL A 68 40.041 -0.852 2.626 1.00 0.00 C ATOM 0 H VAL A 68 41.191 -3.037 2.965 1.00 0.00 H new ATOM 0 HA VAL A 68 39.000 -2.528 4.587 1.00 0.00 H new ATOM 0 HB VAL A 68 39.146 -2.503 1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 68 37.528 -0.618 1.657 1.00 0.00 H new ATOM 0 HG12 VAL A 68 36.850 -2.112 2.347 1.00 0.00 H new ATOM 0 HG13 VAL A 68 37.441 -0.824 3.423 1.00 0.00 H new ATOM 0 HG21 VAL A 68 39.926 -0.131 1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 68 39.893 -0.350 3.582 1.00 0.00 H new ATOM 0 HG23 VAL A 68 41.043 -1.280 2.592 1.00 0.00 H new ATOM 491 N GLU A 69 38.193 -4.933 2.479 1.00 0.00 N ATOM 492 CA GLU A 69 37.177 -6.040 2.229 1.00 0.00 C ATOM 493 C GLU A 69 37.359 -7.276 3.146 1.00 0.00 C ATOM 494 O GLU A 69 36.506 -8.154 3.148 1.00 0.00 O ATOM 495 CB GLU A 69 37.268 -6.503 0.762 1.00 0.00 C ATOM 496 CG GLU A 69 38.720 -6.903 0.402 1.00 0.00 C ATOM 497 CD GLU A 69 39.373 -5.863 -0.532 1.00 0.00 C ATOM 498 OE1 GLU A 69 39.251 -4.667 -0.277 1.00 0.00 O ATOM 499 OE2 GLU A 69 40.019 -6.277 -1.477 1.00 0.00 O ATOM 0 H GLU A 69 38.948 -4.892 1.794 1.00 0.00 H new ATOM 0 HA GLU A 69 36.201 -5.611 2.456 1.00 0.00 H new ATOM 0 HB2 GLU A 69 36.602 -7.351 0.601 1.00 0.00 H new ATOM 0 HB3 GLU A 69 36.932 -5.704 0.102 1.00 0.00 H new ATOM 0 HG2 GLU A 69 39.310 -6.997 1.314 1.00 0.00 H new ATOM 0 HG3 GLU A 69 38.721 -7.880 -0.081 1.00 0.00 H new ATOM 506 N ARG A 70 38.437 -7.364 3.910 1.00 0.00 N ATOM 507 CA ARG A 70 38.684 -8.555 4.820 1.00 0.00 C ATOM 508 C ARG A 70 37.447 -8.852 5.696 1.00 0.00 C ATOM 509 O ARG A 70 36.837 -9.898 5.554 1.00 0.00 O ATOM 510 CB ARG A 70 39.911 -8.277 5.706 1.00 0.00 C ATOM 511 CG ARG A 70 40.896 -9.449 5.622 1.00 0.00 C ATOM 512 CD ARG A 70 42.146 -9.002 4.863 1.00 0.00 C ATOM 513 NE ARG A 70 42.619 -10.104 3.971 1.00 0.00 N ATOM 514 CZ ARG A 70 41.863 -10.533 2.997 1.00 0.00 C ATOM 515 NH1 ARG A 70 41.583 -9.744 1.995 1.00 0.00 N ATOM 516 NH2 ARG A 70 41.376 -11.745 3.042 1.00 0.00 N ATOM 0 H ARG A 70 39.167 -6.653 3.944 1.00 0.00 H new ATOM 0 HA ARG A 70 38.873 -9.433 4.202 1.00 0.00 H new ATOM 0 HB2 ARG A 70 40.400 -7.357 5.386 1.00 0.00 H new ATOM 0 HB3 ARG A 70 39.597 -8.128 6.739 1.00 0.00 H new ATOM 0 HG2 ARG A 70 41.165 -9.786 6.623 1.00 0.00 H new ATOM 0 HG3 ARG A 70 40.431 -10.295 5.115 1.00 0.00 H new ATOM 0 HD2 ARG A 70 41.925 -8.113 4.272 1.00 0.00 H new ATOM 0 HD3 ARG A 70 42.932 -8.729 5.567 1.00 0.00 H new ATOM 0 HE ARG A 70 43.536 -10.523 4.124 1.00 0.00 H new ATOM 0 HH11 ARG A 70 41.955 -8.794 1.974 1.00 0.00 H new ATOM 0 HH12 ARG A 70 40.993 -10.077 1.233 1.00 0.00 H new ATOM 0 HH21 ARG A 70 41.587 -12.350 3.835 1.00 0.00 H new ATOM 0 HH22 ARG A 70 40.785 -12.086 2.284 1.00 0.00 H new ATOM 530 N GLY A 71 37.057 -7.928 6.560 1.00 0.00 N ATOM 531 CA GLY A 71 35.837 -8.140 7.414 1.00 0.00 C ATOM 532 C GLY A 71 34.665 -7.337 6.826 1.00 0.00 C ATOM 533 O GLY A 71 33.927 -6.713 7.562 1.00 0.00 O ATOM 0 H GLY A 71 37.534 -7.038 6.707 1.00 0.00 H new ATOM 0 HA2 GLY A 71 35.585 -9.200 7.453 1.00 0.00 H new ATOM 0 HA3 GLY A 71 36.035 -7.822 8.438 1.00 0.00 H new ATOM 537 N HIS A 72 34.499 -7.364 5.502 1.00 0.00 N ATOM 538 CA HIS A 72 33.397 -6.603 4.801 1.00 0.00 C ATOM 539 C HIS A 72 33.356 -5.124 5.278 1.00 0.00 C ATOM 540 O HIS A 72 32.289 -4.547 5.440 1.00 0.00 O ATOM 541 CB HIS A 72 31.975 -7.261 4.938 1.00 0.00 C ATOM 542 CG HIS A 72 31.779 -8.083 6.203 1.00 0.00 C ATOM 543 ND1 HIS A 72 30.742 -7.825 7.091 1.00 0.00 N ATOM 544 CD2 HIS A 72 32.437 -9.175 6.714 1.00 0.00 C ATOM 545 CE1 HIS A 72 30.807 -8.746 8.073 1.00 0.00 C ATOM 546 NE2 HIS A 72 31.820 -9.593 7.891 1.00 0.00 N ATOM 0 H HIS A 72 35.099 -7.896 4.872 1.00 0.00 H new ATOM 0 HA HIS A 72 33.646 -6.640 3.740 1.00 0.00 H new ATOM 0 HB2 HIS A 72 31.221 -6.475 4.910 1.00 0.00 H new ATOM 0 HB3 HIS A 72 31.800 -7.901 4.073 1.00 0.00 H new ATOM 0 HD1 HIS A 72 30.056 -7.074 7.014 1.00 0.00 H new ATOM 0 HD2 HIS A 72 33.304 -9.641 6.269 1.00 0.00 H new ATOM 0 HE1 HIS A 72 30.121 -8.792 8.906 1.00 0.00 H new ATOM 554 N LEU A 73 34.509 -4.480 5.457 1.00 0.00 N ATOM 555 CA LEU A 73 34.506 -3.028 5.874 1.00 0.00 C ATOM 556 C LEU A 73 34.301 -2.176 4.597 1.00 0.00 C ATOM 557 O LEU A 73 35.199 -1.499 4.126 1.00 0.00 O ATOM 558 CB LEU A 73 35.837 -2.674 6.587 1.00 0.00 C ATOM 559 CG LEU A 73 35.749 -2.967 8.099 1.00 0.00 C ATOM 560 CD1 LEU A 73 34.635 -2.126 8.732 1.00 0.00 C ATOM 561 CD2 LEU A 73 35.460 -4.455 8.333 1.00 0.00 C ATOM 0 H LEU A 73 35.433 -4.894 5.333 1.00 0.00 H new ATOM 0 HA LEU A 73 33.702 -2.826 6.582 1.00 0.00 H new ATOM 0 HB2 LEU A 73 36.653 -3.249 6.148 1.00 0.00 H new ATOM 0 HB3 LEU A 73 36.069 -1.621 6.430 1.00 0.00 H new ATOM 0 HG LEU A 73 36.703 -2.710 8.560 1.00 0.00 H new ATOM 0 HD11 LEU A 73 34.580 -2.339 9.800 1.00 0.00 H new ATOM 0 HD12 LEU A 73 34.849 -1.068 8.584 1.00 0.00 H new ATOM 0 HD13 LEU A 73 33.682 -2.372 8.263 1.00 0.00 H new ATOM 0 HD21 LEU A 73 35.400 -4.650 9.404 1.00 0.00 H new ATOM 0 HD22 LEU A 73 34.513 -4.720 7.862 1.00 0.00 H new ATOM 0 HD23 LEU A 73 36.261 -5.054 7.899 1.00 0.00 H new ATOM 573 N ALA A 74 33.110 -2.253 4.022 1.00 0.00 N ATOM 574 CA ALA A 74 32.781 -1.519 2.752 1.00 0.00 C ATOM 575 C ALA A 74 31.356 -0.896 2.857 1.00 0.00 C ATOM 576 O ALA A 74 30.771 -0.926 3.938 1.00 0.00 O ATOM 577 CB ALA A 74 32.850 -2.562 1.627 1.00 0.00 C ATOM 0 H ALA A 74 32.339 -2.808 4.393 1.00 0.00 H new ATOM 0 HA ALA A 74 33.475 -0.700 2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 74 32.619 -2.085 0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 74 33.853 -2.987 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 74 32.127 -3.355 1.821 1.00 0.00 H new ATOM 583 N PRO A 75 30.820 -0.354 1.738 1.00 0.00 N ATOM 584 CA PRO A 75 29.429 0.239 1.840 1.00 0.00 C ATOM 585 C PRO A 75 28.389 -0.708 2.458 1.00 0.00 C ATOM 586 O PRO A 75 27.503 -0.265 3.175 1.00 0.00 O ATOM 587 CB PRO A 75 29.043 0.600 0.406 1.00 0.00 C ATOM 588 CG PRO A 75 29.948 -0.233 -0.501 1.00 0.00 C ATOM 589 CD PRO A 75 31.244 -0.407 0.291 1.00 0.00 C ATOM 0 HA PRO A 75 29.442 1.098 2.511 1.00 0.00 H new ATOM 0 HB2 PRO A 75 27.993 0.378 0.218 1.00 0.00 H new ATOM 0 HB3 PRO A 75 29.182 1.665 0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 75 29.495 -1.197 -0.734 1.00 0.00 H new ATOM 0 HG3 PRO A 75 30.129 0.272 -1.450 1.00 0.00 H new ATOM 0 HD2 PRO A 75 31.728 -1.355 0.055 1.00 0.00 H new ATOM 0 HD3 PRO A 75 31.959 0.382 0.059 1.00 0.00 H new ATOM 597 N TRP A 76 28.499 -1.982 2.182 1.00 0.00 N ATOM 598 CA TRP A 76 27.517 -2.989 2.750 1.00 0.00 C ATOM 599 C TRP A 76 27.493 -2.915 4.286 1.00 0.00 C ATOM 600 O TRP A 76 26.440 -3.073 4.880 1.00 0.00 O ATOM 601 CB TRP A 76 27.794 -4.462 2.318 1.00 0.00 C ATOM 602 CG TRP A 76 29.211 -4.727 1.927 1.00 0.00 C ATOM 603 CD1 TRP A 76 30.187 -5.181 2.740 1.00 0.00 C ATOM 604 CD2 TRP A 76 29.796 -4.592 0.614 1.00 0.00 C ATOM 605 NE1 TRP A 76 31.343 -5.340 1.994 1.00 0.00 N ATOM 606 CE2 TRP A 76 31.149 -4.986 0.674 1.00 0.00 C ATOM 607 CE3 TRP A 76 29.276 -4.164 -0.612 1.00 0.00 C ATOM 608 CZ2 TRP A 76 31.962 -4.961 -0.457 1.00 0.00 C ATOM 609 CZ3 TRP A 76 30.085 -4.133 -1.751 1.00 0.00 C ATOM 610 CH2 TRP A 76 31.427 -4.534 -1.677 1.00 0.00 C ATOM 0 H TRP A 76 29.225 -2.381 1.587 1.00 0.00 H new ATOM 0 HA TRP A 76 26.548 -2.711 2.334 1.00 0.00 H new ATOM 0 HB2 TRP A 76 27.525 -5.127 3.139 1.00 0.00 H new ATOM 0 HB3 TRP A 76 27.144 -4.712 1.479 1.00 0.00 H new ATOM 0 HD1 TRP A 76 30.084 -5.386 3.795 1.00 0.00 H new ATOM 0 HE1 TRP A 76 32.228 -5.677 2.373 1.00 0.00 H new ATOM 0 HE3 TRP A 76 28.243 -3.856 -0.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 32.995 -5.268 -0.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 29.675 -3.799 -2.693 1.00 0.00 H new ATOM 0 HH2 TRP A 76 32.047 -4.513 -2.561 1.00 0.00 H new ATOM 621 N ASP A 77 28.623 -2.668 4.935 1.00 0.00 N ATOM 622 CA ASP A 77 28.636 -2.579 6.431 1.00 0.00 C ATOM 623 C ASP A 77 28.466 -1.127 6.885 1.00 0.00 C ATOM 624 O ASP A 77 27.769 -0.887 7.858 1.00 0.00 O ATOM 625 CB ASP A 77 29.947 -3.146 6.983 1.00 0.00 C ATOM 626 CG ASP A 77 29.830 -4.672 7.154 1.00 0.00 C ATOM 627 OD1 ASP A 77 29.514 -5.351 6.185 1.00 0.00 O ATOM 628 OD2 ASP A 77 30.073 -5.149 8.247 1.00 0.00 O ATOM 0 H ASP A 77 29.528 -2.526 4.487 1.00 0.00 H new ATOM 0 HA ASP A 77 27.803 -3.166 6.817 1.00 0.00 H new ATOM 0 HB2 ASP A 77 30.768 -2.909 6.307 1.00 0.00 H new ATOM 0 HB3 ASP A 77 30.179 -2.681 7.941 1.00 0.00 H new ATOM 633 N VAL A 78 29.080 -0.155 6.211 1.00 0.00 N ATOM 634 CA VAL A 78 28.917 1.272 6.635 1.00 0.00 C ATOM 635 C VAL A 78 27.430 1.674 6.509 1.00 0.00 C ATOM 636 O VAL A 78 26.919 2.399 7.346 1.00 0.00 O ATOM 637 CB VAL A 78 29.805 2.180 5.772 1.00 0.00 C ATOM 638 CG1 VAL A 78 29.738 3.601 6.319 1.00 0.00 C ATOM 639 CG2 VAL A 78 31.264 1.691 5.829 1.00 0.00 C ATOM 0 H VAL A 78 29.677 -0.300 5.397 1.00 0.00 H new ATOM 0 HA VAL A 78 29.225 1.386 7.674 1.00 0.00 H new ATOM 0 HB VAL A 78 29.455 2.155 4.740 1.00 0.00 H new ATOM 0 HG11 VAL A 78 30.366 4.254 5.713 1.00 0.00 H new ATOM 0 HG12 VAL A 78 28.708 3.955 6.286 1.00 0.00 H new ATOM 0 HG13 VAL A 78 30.093 3.611 7.350 1.00 0.00 H new ATOM 0 HG21 VAL A 78 31.889 2.339 5.215 1.00 0.00 H new ATOM 0 HG22 VAL A 78 31.617 1.718 6.860 1.00 0.00 H new ATOM 0 HG23 VAL A 78 31.320 0.670 5.453 1.00 0.00 H new ATOM 649 N ASP A 79 26.731 1.185 5.487 1.00 0.00 N ATOM 650 CA ASP A 79 25.272 1.506 5.316 1.00 0.00 C ATOM 651 C ASP A 79 24.407 0.394 5.959 1.00 0.00 C ATOM 652 O ASP A 79 23.431 0.697 6.626 1.00 0.00 O ATOM 653 CB ASP A 79 24.933 1.610 3.818 1.00 0.00 C ATOM 654 CG ASP A 79 23.685 2.489 3.608 1.00 0.00 C ATOM 655 OD1 ASP A 79 22.646 2.172 4.168 1.00 0.00 O ATOM 656 OD2 ASP A 79 23.785 3.463 2.877 1.00 0.00 O ATOM 0 H ASP A 79 27.119 0.576 4.767 1.00 0.00 H new ATOM 0 HA ASP A 79 25.061 2.457 5.805 1.00 0.00 H new ATOM 0 HB2 ASP A 79 25.779 2.033 3.276 1.00 0.00 H new ATOM 0 HB3 ASP A 79 24.758 0.615 3.409 1.00 0.00 H new