USER MOD reduce.3.24.130724 H: found=0, std=0, add=658, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 658 hydrogens (29 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 40 TYR OH : rot -16:sc= -2.25! USER MOD Set 1.2: A 48 THR OG1 : rot 82:sc= 0.217 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0106 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0395 USER MOD Single : A 17 SER OG : rot 81:sc= 0.819 USER MOD Single : A 21 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 24 THR OG1 : rot 149:sc= 0.502 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl -173:sc= -2.13! (180deg=-2.14!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc=-0.00202 USER MOD Single : A 70 THR OG1 : rot -62:sc= 0.0869 USER MOD Single : A 79 ASN :FLIP amide:sc= -0.483 F(o=-2.2,f=-0.48) USER MOD Single : A 87 SXD O33 : rot 43:sc= 0.269 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -21.090 7.501 -2.022 1.00 3.46 N ATOM 2 CA MET A 1 -20.062 8.438 -1.591 1.00 2.87 C ATOM 3 C MET A 1 -18.910 7.669 -0.972 1.00 2.37 C ATOM 4 O MET A 1 -19.038 7.099 0.121 1.00 2.84 O ATOM 5 CB MET A 1 -20.628 9.445 -0.583 1.00 3.22 C ATOM 6 CG MET A 1 -19.596 10.431 -0.049 1.00 3.84 C ATOM 7 SD MET A 1 -20.286 11.612 1.128 1.00 4.72 S ATOM 8 CE MET A 1 -18.802 12.504 1.591 1.00 5.39 C ATOM 0 H1 MET A 1 -21.881 8.025 -2.447 1.00 3.46 H new ATOM 0 H2 MET A 1 -20.691 6.847 -2.725 1.00 3.46 H new ATOM 0 H3 MET A 1 -21.433 6.961 -1.202 1.00 3.46 H new ATOM 0 HA MET A 1 -19.706 8.994 -2.458 1.00 2.87 H new ATOM 0 HB2 MET A 1 -21.437 10.002 -1.056 1.00 3.22 H new ATOM 0 HB3 MET A 1 -21.063 8.900 0.255 1.00 3.22 H new ATOM 0 HG2 MET A 1 -18.789 9.878 0.431 1.00 3.84 H new ATOM 0 HG3 MET A 1 -19.156 10.975 -0.885 1.00 3.84 H new ATOM 0 HE1 MET A 1 -19.054 13.276 2.318 1.00 5.39 H new ATOM 0 HE2 MET A 1 -18.084 11.812 2.030 1.00 5.39 H new ATOM 0 HE3 MET A 1 -18.365 12.967 0.706 1.00 5.39 H new ATOM 20 N ALA A 2 -17.810 7.625 -1.675 1.00 2.00 N ATOM 21 CA ALA A 2 -16.645 6.918 -1.231 1.00 1.85 C ATOM 22 C ALA A 2 -15.489 7.875 -1.022 1.00 1.39 C ATOM 23 O ALA A 2 -15.179 8.713 -1.890 1.00 1.40 O ATOM 24 CB ALA A 2 -16.263 5.841 -2.236 1.00 2.44 C ATOM 0 H ALA A 2 -17.699 8.084 -2.579 1.00 2.00 H new ATOM 0 HA ALA A 2 -16.875 6.441 -0.279 1.00 1.85 H new ATOM 0 HB1 ALA A 2 -15.377 5.313 -1.884 1.00 2.44 H new ATOM 0 HB2 ALA A 2 -17.087 5.135 -2.344 1.00 2.44 H new ATOM 0 HB3 ALA A 2 -16.052 6.302 -3.201 1.00 2.44 H new ATOM 30 N THR A 3 -14.905 7.805 0.128 1.00 1.35 N ATOM 31 CA THR A 3 -13.739 8.566 0.444 1.00 1.15 C ATOM 32 C THR A 3 -12.544 7.663 0.182 1.00 1.02 C ATOM 33 O THR A 3 -12.324 6.689 0.900 1.00 1.25 O ATOM 34 CB THR A 3 -13.782 8.974 1.910 1.00 1.52 C ATOM 35 OG1 THR A 3 -15.026 9.652 2.181 1.00 2.18 O ATOM 36 CG2 THR A 3 -12.625 9.896 2.256 1.00 1.91 C ATOM 0 H THR A 3 -15.229 7.208 0.889 1.00 1.35 H new ATOM 0 HA THR A 3 -13.677 9.473 -0.157 1.00 1.15 H new ATOM 0 HB THR A 3 -13.701 8.074 2.519 1.00 1.52 H new ATOM 0 HG1 THR A 3 -15.057 9.914 3.125 1.00 2.18 H new ATOM 0 HG21 THR A 3 -12.681 10.171 3.309 1.00 1.91 H new ATOM 0 HG22 THR A 3 -11.682 9.384 2.065 1.00 1.91 H new ATOM 0 HG23 THR A 3 -12.680 10.795 1.643 1.00 1.91 H new ATOM 44 N LEU A 4 -11.831 7.955 -0.874 1.00 0.80 N ATOM 45 CA LEU A 4 -10.766 7.103 -1.344 1.00 0.74 C ATOM 46 C LEU A 4 -9.464 7.365 -0.615 1.00 0.68 C ATOM 47 O LEU A 4 -9.371 8.258 0.234 1.00 0.89 O ATOM 48 CB LEU A 4 -10.575 7.281 -2.851 1.00 0.74 C ATOM 49 CG LEU A 4 -11.791 6.958 -3.721 1.00 0.89 C ATOM 50 CD1 LEU A 4 -11.472 7.202 -5.180 1.00 1.00 C ATOM 51 CD2 LEU A 4 -12.238 5.519 -3.508 1.00 1.10 C ATOM 0 H LEU A 4 -11.972 8.794 -1.436 1.00 0.80 H new ATOM 0 HA LEU A 4 -11.054 6.073 -1.135 1.00 0.74 H new ATOM 0 HB2 LEU A 4 -10.280 8.313 -3.041 1.00 0.74 H new ATOM 0 HB3 LEU A 4 -9.746 6.649 -3.170 1.00 0.74 H new ATOM 0 HG LEU A 4 -12.609 7.616 -3.428 1.00 0.89 H new ATOM 0 HD11 LEU A 4 -12.346 6.968 -5.788 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -11.200 8.248 -5.323 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -10.640 6.566 -5.482 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -13.104 5.310 -4.136 1.00 1.10 H new ATOM 0 HD22 LEU A 4 -11.426 4.843 -3.774 1.00 1.10 H new ATOM 0 HD23 LEU A 4 -12.505 5.372 -2.461 1.00 1.10 H new ATOM 63 N LEU A 5 -8.471 6.585 -0.951 1.00 0.59 N ATOM 64 CA LEU A 5 -7.167 6.702 -0.363 1.00 0.61 C ATOM 65 C LEU A 5 -6.345 7.659 -1.187 1.00 0.53 C ATOM 66 O LEU A 5 -6.317 7.554 -2.421 1.00 0.53 O ATOM 67 CB LEU A 5 -6.470 5.337 -0.343 1.00 0.76 C ATOM 68 CG LEU A 5 -5.054 5.331 0.226 1.00 0.75 C ATOM 69 CD1 LEU A 5 -5.075 5.660 1.691 1.00 1.16 C ATOM 70 CD2 LEU A 5 -4.370 4.011 -0.016 1.00 1.48 C ATOM 0 H LEU A 5 -8.547 5.844 -1.648 1.00 0.59 H new ATOM 0 HA LEU A 5 -7.266 7.067 0.659 1.00 0.61 H new ATOM 0 HB2 LEU A 5 -7.080 4.646 0.239 1.00 0.76 H new ATOM 0 HB3 LEU A 5 -6.435 4.951 -1.362 1.00 0.76 H new ATOM 0 HG LEU A 5 -4.481 6.099 -0.294 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -4.057 5.651 2.080 1.00 1.16 H new ATOM 0 HD12 LEU A 5 -5.510 6.649 1.836 1.00 1.16 H new ATOM 0 HD13 LEU A 5 -5.673 4.919 2.222 1.00 1.16 H new ATOM 0 HD21 LEU A 5 -3.364 4.041 0.402 1.00 1.48 H new ATOM 0 HD22 LEU A 5 -4.938 3.214 0.463 1.00 1.48 H new ATOM 0 HD23 LEU A 5 -4.312 3.822 -1.088 1.00 1.48 H new ATOM 82 N THR A 6 -5.715 8.586 -0.538 1.00 0.60 N ATOM 83 CA THR A 6 -4.852 9.507 -1.205 1.00 0.62 C ATOM 84 C THR A 6 -3.454 8.911 -1.339 1.00 0.56 C ATOM 85 O THR A 6 -3.179 7.814 -0.824 1.00 0.55 O ATOM 86 CB THR A 6 -4.778 10.847 -0.449 1.00 0.80 C ATOM 87 OG1 THR A 6 -4.435 10.595 0.935 1.00 0.88 O ATOM 88 CG2 THR A 6 -6.108 11.587 -0.525 1.00 0.93 C ATOM 0 H THR A 6 -5.785 8.726 0.470 1.00 0.60 H new ATOM 0 HA THR A 6 -5.262 9.696 -2.197 1.00 0.62 H new ATOM 0 HB THR A 6 -4.014 11.471 -0.913 1.00 0.80 H new ATOM 0 HG1 THR A 6 -4.385 11.445 1.420 1.00 0.88 H new ATOM 0 HG21 THR A 6 -6.031 12.530 0.016 1.00 0.93 H new ATOM 0 HG22 THR A 6 -6.355 11.786 -1.568 1.00 0.93 H new ATOM 0 HG23 THR A 6 -6.891 10.975 -0.078 1.00 0.93 H new ATOM 96 N THR A 7 -2.576 9.619 -1.983 1.00 0.59 N ATOM 97 CA THR A 7 -1.227 9.188 -2.095 1.00 0.58 C ATOM 98 C THR A 7 -0.453 9.530 -0.837 1.00 0.47 C ATOM 99 O THR A 7 0.466 8.825 -0.455 1.00 0.45 O ATOM 100 CB THR A 7 -0.558 9.774 -3.342 1.00 0.70 C ATOM 101 OG1 THR A 7 -0.952 11.156 -3.512 1.00 1.31 O ATOM 102 CG2 THR A 7 -0.923 8.969 -4.578 1.00 1.10 C ATOM 0 H THR A 7 -2.779 10.507 -2.442 1.00 0.59 H new ATOM 0 HA THR A 7 -1.224 8.104 -2.207 1.00 0.58 H new ATOM 0 HB THR A 7 0.523 9.725 -3.209 1.00 0.70 H new ATOM 0 HG1 THR A 7 -0.519 11.524 -4.310 1.00 1.31 H new ATOM 0 HG21 THR A 7 -0.437 9.403 -5.452 1.00 1.10 H new ATOM 0 HG22 THR A 7 -0.591 7.939 -4.452 1.00 1.10 H new ATOM 0 HG23 THR A 7 -2.004 8.987 -4.718 1.00 1.10 H new ATOM 110 N ASP A 8 -0.879 10.587 -0.167 1.00 0.52 N ATOM 111 CA ASP A 8 -0.251 11.019 1.079 1.00 0.54 C ATOM 112 C ASP A 8 -0.390 9.987 2.167 1.00 0.48 C ATOM 113 O ASP A 8 0.603 9.613 2.776 1.00 0.52 O ATOM 114 CB ASP A 8 -0.756 12.382 1.571 1.00 0.71 C ATOM 115 CG ASP A 8 -0.195 13.553 0.798 1.00 1.19 C ATOM 116 OD1 ASP A 8 0.924 14.033 1.129 1.00 1.67 O ATOM 117 OD2 ASP A 8 -0.850 14.023 -0.141 1.00 1.79 O ATOM 0 H ASP A 8 -1.663 11.168 -0.464 1.00 0.52 H new ATOM 0 HA ASP A 8 0.807 11.134 0.843 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -1.844 12.402 1.505 1.00 0.71 H new ATOM 0 HB3 ASP A 8 -0.499 12.496 2.624 1.00 0.71 H new ATOM 122 N ASP A 9 -1.613 9.483 2.399 1.00 0.50 N ATOM 123 CA ASP A 9 -1.812 8.469 3.464 1.00 0.59 C ATOM 124 C ASP A 9 -1.046 7.206 3.098 1.00 0.52 C ATOM 125 O ASP A 9 -0.412 6.585 3.942 1.00 0.60 O ATOM 126 CB ASP A 9 -3.291 8.109 3.679 1.00 0.80 C ATOM 127 CG ASP A 9 -3.540 7.459 5.053 1.00 1.24 C ATOM 128 OD1 ASP A 9 -3.096 6.334 5.299 1.00 2.00 O ATOM 129 OD2 ASP A 9 -4.187 8.097 5.923 1.00 1.68 O ATOM 0 H ASP A 9 -2.456 9.745 1.888 1.00 0.50 H new ATOM 0 HA ASP A 9 -1.443 8.902 4.394 1.00 0.59 H new ATOM 0 HB2 ASP A 9 -3.899 9.010 3.590 1.00 0.80 H new ATOM 0 HB3 ASP A 9 -3.615 7.427 2.893 1.00 0.80 H new ATOM 134 N LEU A 10 -1.076 6.872 1.804 1.00 0.46 N ATOM 135 CA LEU A 10 -0.350 5.724 1.268 1.00 0.48 C ATOM 136 C LEU A 10 1.154 5.881 1.514 1.00 0.45 C ATOM 137 O LEU A 10 1.822 4.947 1.935 1.00 0.51 O ATOM 138 CB LEU A 10 -0.632 5.567 -0.236 1.00 0.52 C ATOM 139 CG LEU A 10 0.097 4.419 -0.945 1.00 0.65 C ATOM 140 CD1 LEU A 10 -0.273 3.083 -0.329 1.00 1.07 C ATOM 141 CD2 LEU A 10 -0.216 4.425 -2.431 1.00 1.19 C ATOM 0 H LEU A 10 -1.604 7.391 1.102 1.00 0.46 H new ATOM 0 HA LEU A 10 -0.694 4.826 1.782 1.00 0.48 H new ATOM 0 HB2 LEU A 10 -1.705 5.427 -0.371 1.00 0.52 H new ATOM 0 HB3 LEU A 10 -0.367 6.500 -0.733 1.00 0.52 H new ATOM 0 HG LEU A 10 1.169 4.568 -0.817 1.00 0.65 H new ATOM 0 HD11 LEU A 10 0.256 2.284 -0.848 1.00 1.07 H new ATOM 0 HD12 LEU A 10 0.006 3.078 0.725 1.00 1.07 H new ATOM 0 HD13 LEU A 10 -1.348 2.925 -0.420 1.00 1.07 H new ATOM 0 HD21 LEU A 10 0.310 3.603 -2.917 1.00 1.19 H new ATOM 0 HD22 LEU A 10 -1.290 4.305 -2.577 1.00 1.19 H new ATOM 0 HD23 LEU A 10 0.106 5.371 -2.867 1.00 1.19 H new ATOM 153 N ARG A 11 1.660 7.074 1.265 1.00 0.42 N ATOM 154 CA ARG A 11 3.047 7.405 1.525 1.00 0.47 C ATOM 155 C ARG A 11 3.380 7.221 2.996 1.00 0.47 C ATOM 156 O ARG A 11 4.371 6.587 3.329 1.00 0.53 O ATOM 157 CB ARG A 11 3.358 8.827 1.042 1.00 0.56 C ATOM 158 CG ARG A 11 4.657 9.411 1.568 1.00 0.83 C ATOM 159 CD ARG A 11 5.084 10.623 0.764 1.00 0.87 C ATOM 160 NE ARG A 11 4.044 11.647 0.632 1.00 0.97 N ATOM 161 CZ ARG A 11 3.909 12.434 -0.454 1.00 1.40 C ATOM 162 NH1 ARG A 11 4.727 12.265 -1.496 1.00 1.87 N ATOM 163 NH2 ARG A 11 2.960 13.370 -0.510 1.00 1.87 N ATOM 0 H ARG A 11 1.117 7.844 0.875 1.00 0.42 H new ATOM 0 HA ARG A 11 3.682 6.720 0.963 1.00 0.47 H new ATOM 0 HB2 ARG A 11 3.392 8.826 -0.047 1.00 0.56 H new ATOM 0 HB3 ARG A 11 2.537 9.482 1.334 1.00 0.56 H new ATOM 0 HG2 ARG A 11 4.534 9.691 2.614 1.00 0.83 H new ATOM 0 HG3 ARG A 11 5.440 8.653 1.531 1.00 0.83 H new ATOM 0 HD2 ARG A 11 5.960 11.068 1.235 1.00 0.87 H new ATOM 0 HD3 ARG A 11 5.388 10.298 -0.231 1.00 0.87 H new ATOM 0 HE ARG A 11 3.387 11.771 1.403 1.00 0.97 H new ATOM 0 HH11 ARG A 11 5.448 11.544 -1.467 1.00 1.87 H new ATOM 0 HH12 ARG A 11 4.631 12.857 -2.321 1.00 1.87 H new ATOM 0 HH21 ARG A 11 2.323 13.498 0.276 1.00 1.87 H new ATOM 0 HH22 ARG A 11 2.871 13.957 -1.339 1.00 1.87 H new ATOM 177 N ARG A 12 2.514 7.736 3.856 1.00 0.46 N ATOM 178 CA ARG A 12 2.664 7.604 5.307 1.00 0.52 C ATOM 179 C ARG A 12 2.685 6.120 5.691 1.00 0.55 C ATOM 180 O ARG A 12 3.507 5.687 6.493 1.00 0.65 O ATOM 181 CB ARG A 12 1.519 8.347 6.019 1.00 0.53 C ATOM 182 CG ARG A 12 1.503 9.838 5.716 1.00 1.03 C ATOM 183 CD ARG A 12 0.220 10.531 6.175 1.00 1.16 C ATOM 184 NE ARG A 12 0.218 11.939 5.752 1.00 1.72 N ATOM 185 CZ ARG A 12 -0.813 12.596 5.192 1.00 2.32 C ATOM 186 NH1 ARG A 12 -2.048 12.110 5.241 1.00 2.40 N ATOM 187 NH2 ARG A 12 -0.608 13.779 4.624 1.00 3.33 N ATOM 0 H ARG A 12 1.685 8.259 3.573 1.00 0.46 H new ATOM 0 HA ARG A 12 3.607 8.052 5.621 1.00 0.52 H new ATOM 0 HB2 ARG A 12 0.567 7.910 5.719 1.00 0.53 H new ATOM 0 HB3 ARG A 12 1.611 8.201 7.095 1.00 0.53 H new ATOM 0 HG2 ARG A 12 2.357 10.310 6.201 1.00 1.03 H new ATOM 0 HG3 ARG A 12 1.624 9.986 4.643 1.00 1.03 H new ATOM 0 HD2 ARG A 12 -0.647 10.018 5.758 1.00 1.16 H new ATOM 0 HD3 ARG A 12 0.135 10.471 7.260 1.00 1.16 H new ATOM 0 HE ARG A 12 1.079 12.467 5.897 1.00 1.72 H new ATOM 0 HH11 ARG A 12 -2.229 11.222 5.710 1.00 2.40 H new ATOM 0 HH12 ARG A 12 -2.816 12.624 4.810 1.00 2.40 H new ATOM 0 HH21 ARG A 12 0.328 14.185 4.614 1.00 3.33 H new ATOM 0 HH22 ARG A 12 -1.386 14.282 4.198 1.00 3.33 H new ATOM 201 N ALA A 13 1.815 5.346 5.055 1.00 0.52 N ATOM 202 CA ALA A 13 1.727 3.910 5.264 1.00 0.58 C ATOM 203 C ALA A 13 3.023 3.211 4.875 1.00 0.59 C ATOM 204 O ALA A 13 3.492 2.322 5.595 1.00 0.67 O ATOM 205 CB ALA A 13 0.559 3.326 4.477 1.00 0.62 C ATOM 0 H ALA A 13 1.145 5.703 4.373 1.00 0.52 H new ATOM 0 HA ALA A 13 1.558 3.741 6.327 1.00 0.58 H new ATOM 0 HB1 ALA A 13 0.508 2.250 4.645 1.00 0.62 H new ATOM 0 HB2 ALA A 13 -0.371 3.789 4.808 1.00 0.62 H new ATOM 0 HB3 ALA A 13 0.703 3.520 3.414 1.00 0.62 H new ATOM 211 N LEU A 14 3.595 3.623 3.753 1.00 0.56 N ATOM 212 CA LEU A 14 4.837 3.045 3.244 1.00 0.63 C ATOM 213 C LEU A 14 6.016 3.406 4.141 1.00 0.73 C ATOM 214 O LEU A 14 6.871 2.579 4.421 1.00 0.95 O ATOM 215 CB LEU A 14 5.099 3.481 1.793 1.00 0.64 C ATOM 216 CG LEU A 14 4.033 3.079 0.759 1.00 0.72 C ATOM 217 CD1 LEU A 14 4.400 3.596 -0.618 1.00 1.05 C ATOM 218 CD2 LEU A 14 3.845 1.569 0.724 1.00 1.24 C ATOM 0 H LEU A 14 3.214 4.367 3.168 1.00 0.56 H new ATOM 0 HA LEU A 14 4.726 1.961 3.252 1.00 0.63 H new ATOM 0 HB2 LEU A 14 5.202 4.566 1.775 1.00 0.64 H new ATOM 0 HB3 LEU A 14 6.056 3.065 1.478 1.00 0.64 H new ATOM 0 HG LEU A 14 3.089 3.532 1.061 1.00 0.72 H new ATOM 0 HD11 LEU A 14 3.633 3.301 -1.334 1.00 1.05 H new ATOM 0 HD12 LEU A 14 4.472 4.683 -0.591 1.00 1.05 H new ATOM 0 HD13 LEU A 14 5.359 3.176 -0.920 1.00 1.05 H new ATOM 0 HD21 LEU A 14 3.086 1.314 -0.015 1.00 1.24 H new ATOM 0 HD22 LEU A 14 4.787 1.091 0.456 1.00 1.24 H new ATOM 0 HD23 LEU A 14 3.527 1.219 1.706 1.00 1.24 H new ATOM 230 N VAL A 15 6.043 4.649 4.596 1.00 0.69 N ATOM 231 CA VAL A 15 7.064 5.127 5.535 1.00 0.80 C ATOM 232 C VAL A 15 7.069 4.242 6.786 1.00 0.85 C ATOM 233 O VAL A 15 8.117 3.692 7.185 1.00 1.00 O ATOM 234 CB VAL A 15 6.778 6.613 5.941 1.00 0.85 C ATOM 235 CG1 VAL A 15 7.673 7.065 7.084 1.00 0.98 C ATOM 236 CG2 VAL A 15 6.981 7.536 4.748 1.00 0.93 C ATOM 0 H VAL A 15 5.362 5.360 4.329 1.00 0.69 H new ATOM 0 HA VAL A 15 8.039 5.077 5.050 1.00 0.80 H new ATOM 0 HB VAL A 15 5.742 6.664 6.275 1.00 0.85 H new ATOM 0 HG11 VAL A 15 7.445 8.100 7.337 1.00 0.98 H new ATOM 0 HG12 VAL A 15 7.499 6.432 7.954 1.00 0.98 H new ATOM 0 HG13 VAL A 15 8.717 6.987 6.781 1.00 0.98 H new ATOM 0 HG21 VAL A 15 6.779 8.565 5.045 1.00 0.93 H new ATOM 0 HG22 VAL A 15 8.010 7.455 4.397 1.00 0.93 H new ATOM 0 HG23 VAL A 15 6.300 7.250 3.946 1.00 0.93 H new ATOM 246 N GLU A 16 5.906 4.112 7.375 1.00 0.83 N ATOM 247 CA GLU A 16 5.709 3.350 8.585 1.00 0.98 C ATOM 248 C GLU A 16 5.991 1.849 8.396 1.00 1.01 C ATOM 249 O GLU A 16 6.866 1.283 9.070 1.00 1.21 O ATOM 250 CB GLU A 16 4.276 3.559 9.061 1.00 1.12 C ATOM 251 CG GLU A 16 3.987 4.985 9.498 1.00 1.25 C ATOM 252 CD GLU A 16 2.517 5.265 9.680 1.00 1.62 C ATOM 253 OE1 GLU A 16 1.772 4.394 10.180 1.00 1.93 O ATOM 254 OE2 GLU A 16 2.063 6.375 9.336 1.00 2.18 O ATOM 0 H GLU A 16 5.052 4.542 7.020 1.00 0.83 H new ATOM 0 HA GLU A 16 6.421 3.706 9.330 1.00 0.98 H new ATOM 0 HB2 GLU A 16 3.591 3.287 8.258 1.00 1.12 H new ATOM 0 HB3 GLU A 16 4.075 2.884 9.893 1.00 1.12 H new ATOM 0 HG2 GLU A 16 4.507 5.183 10.436 1.00 1.25 H new ATOM 0 HG3 GLU A 16 4.392 5.674 8.757 1.00 1.25 H new ATOM 261 N SER A 17 5.347 1.239 7.418 1.00 0.92 N ATOM 262 CA SER A 17 5.392 -0.215 7.256 1.00 1.03 C ATOM 263 C SER A 17 6.725 -0.724 6.675 1.00 1.14 C ATOM 264 O SER A 17 6.959 -1.929 6.607 1.00 1.40 O ATOM 265 CB SER A 17 4.211 -0.676 6.416 1.00 0.97 C ATOM 266 OG SER A 17 2.996 -0.109 6.912 1.00 1.65 O ATOM 0 H SER A 17 4.784 1.723 6.719 1.00 0.92 H new ATOM 0 HA SER A 17 5.322 -0.653 8.252 1.00 1.03 H new ATOM 0 HB2 SER A 17 4.359 -0.383 5.377 1.00 0.97 H new ATOM 0 HB3 SER A 17 4.146 -1.764 6.434 1.00 0.97 H new ATOM 0 HG SER A 17 2.906 0.810 6.584 1.00 1.65 H new ATOM 272 N ALA A 18 7.582 0.183 6.243 1.00 1.07 N ATOM 273 CA ALA A 18 8.899 -0.212 5.769 1.00 1.24 C ATOM 274 C ALA A 18 9.860 -0.340 6.938 1.00 1.33 C ATOM 275 O ALA A 18 10.930 -0.935 6.819 1.00 1.59 O ATOM 276 CB ALA A 18 9.436 0.785 4.768 1.00 1.29 C ATOM 0 H ALA A 18 7.395 1.185 6.210 1.00 1.07 H new ATOM 0 HA ALA A 18 8.805 -1.179 5.274 1.00 1.24 H new ATOM 0 HB1 ALA A 18 10.422 0.466 4.430 1.00 1.29 H new ATOM 0 HB2 ALA A 18 8.761 0.843 3.914 1.00 1.29 H new ATOM 0 HB3 ALA A 18 9.513 1.766 5.237 1.00 1.29 H new ATOM 282 N GLY A 19 9.466 0.207 8.065 1.00 1.34 N ATOM 283 CA GLY A 19 10.306 0.167 9.235 1.00 1.54 C ATOM 284 C GLY A 19 10.784 1.541 9.622 1.00 1.61 C ATOM 285 O GLY A 19 11.941 1.706 10.049 1.00 2.24 O ATOM 0 H GLY A 19 8.573 0.682 8.194 1.00 1.34 H new ATOM 0 HA2 GLY A 19 9.754 -0.274 10.065 1.00 1.54 H new ATOM 0 HA3 GLY A 19 11.164 -0.477 9.045 1.00 1.54 H new ATOM 289 N GLU A 20 9.883 2.524 9.476 1.00 1.53 N ATOM 290 CA GLU A 20 10.138 3.930 9.790 1.00 1.66 C ATOM 291 C GLU A 20 11.233 4.524 8.899 1.00 1.69 C ATOM 292 O GLU A 20 12.368 4.711 9.340 1.00 2.04 O ATOM 293 CB GLU A 20 10.466 4.134 11.278 1.00 2.11 C ATOM 294 CG GLU A 20 9.368 3.688 12.229 1.00 2.61 C ATOM 295 CD GLU A 20 8.108 4.490 12.074 1.00 3.24 C ATOM 296 OE1 GLU A 20 8.048 5.622 12.604 1.00 3.36 O ATOM 297 OE2 GLU A 20 7.149 4.007 11.447 1.00 3.97 O ATOM 0 H GLU A 20 8.939 2.356 9.129 1.00 1.53 H new ATOM 0 HA GLU A 20 9.214 4.470 9.580 1.00 1.66 H new ATOM 0 HB2 GLU A 20 11.379 3.588 11.515 1.00 2.11 H new ATOM 0 HB3 GLU A 20 10.673 5.190 11.451 1.00 2.11 H new ATOM 0 HG2 GLU A 20 9.148 2.635 12.055 1.00 2.61 H new ATOM 0 HG3 GLU A 20 9.725 3.774 13.255 1.00 2.61 H new ATOM 304 N THR A 21 10.877 4.759 7.634 1.00 1.88 N ATOM 305 CA THR A 21 11.769 5.337 6.619 1.00 2.20 C ATOM 306 C THR A 21 13.081 4.538 6.463 1.00 2.10 C ATOM 307 O THR A 21 14.095 4.835 7.093 1.00 2.75 O ATOM 308 CB THR A 21 12.078 6.841 6.901 1.00 2.92 C ATOM 309 OG1 THR A 21 10.845 7.571 6.966 1.00 3.25 O ATOM 310 CG2 THR A 21 12.932 7.449 5.787 1.00 3.47 C ATOM 0 H THR A 21 9.945 4.550 7.277 1.00 1.88 H new ATOM 0 HA THR A 21 11.229 5.272 5.675 1.00 2.20 H new ATOM 0 HB THR A 21 12.623 6.903 7.843 1.00 2.92 H new ATOM 0 HG1 THR A 21 11.033 8.516 7.145 1.00 3.25 H new ATOM 0 HG21 THR A 21 13.131 8.497 6.012 1.00 3.47 H new ATOM 0 HG22 THR A 21 13.876 6.908 5.716 1.00 3.47 H new ATOM 0 HG23 THR A 21 12.399 7.376 4.839 1.00 3.47 H new ATOM 318 N ASP A 22 13.027 3.488 5.695 1.00 1.66 N ATOM 319 CA ASP A 22 14.214 2.697 5.429 1.00 1.92 C ATOM 320 C ASP A 22 14.293 2.391 3.960 1.00 2.00 C ATOM 321 O ASP A 22 13.582 1.509 3.456 1.00 2.52 O ATOM 322 CB ASP A 22 14.251 1.414 6.248 1.00 2.44 C ATOM 323 CG ASP A 22 15.498 0.605 5.961 1.00 3.14 C ATOM 324 OD1 ASP A 22 16.609 1.071 6.288 1.00 3.81 O ATOM 325 OD2 ASP A 22 15.383 -0.528 5.450 1.00 3.47 O ATOM 0 H ASP A 22 12.179 3.153 5.238 1.00 1.66 H new ATOM 0 HA ASP A 22 15.082 3.284 5.729 1.00 1.92 H new ATOM 0 HB2 ASP A 22 14.211 1.658 7.310 1.00 2.44 H new ATOM 0 HB3 ASP A 22 13.368 0.814 6.026 1.00 2.44 H new ATOM 330 N GLY A 23 15.071 3.200 3.249 1.00 1.96 N ATOM 331 CA GLY A 23 15.216 3.077 1.793 1.00 2.29 C ATOM 332 C GLY A 23 13.950 3.468 1.043 1.00 1.79 C ATOM 333 O GLY A 23 13.876 3.383 -0.185 1.00 2.14 O ATOM 0 H GLY A 23 15.618 3.957 3.658 1.00 1.96 H new ATOM 0 HA2 GLY A 23 16.041 3.707 1.459 1.00 2.29 H new ATOM 0 HA3 GLY A 23 15.479 2.049 1.543 1.00 2.29 H new ATOM 337 N THR A 24 12.981 3.902 1.783 1.00 1.42 N ATOM 338 CA THR A 24 11.701 4.239 1.288 1.00 1.57 C ATOM 339 C THR A 24 11.501 5.738 1.247 1.00 1.79 C ATOM 340 O THR A 24 11.030 6.353 2.217 1.00 2.50 O ATOM 341 CB THR A 24 10.645 3.587 2.184 1.00 2.00 C ATOM 342 OG1 THR A 24 11.263 3.238 3.451 1.00 2.76 O ATOM 343 CG2 THR A 24 10.072 2.345 1.526 1.00 2.01 C ATOM 0 H THR A 24 13.072 4.034 2.790 1.00 1.42 H new ATOM 0 HA THR A 24 11.607 3.872 0.266 1.00 1.57 H new ATOM 0 HB THR A 24 9.827 4.289 2.346 1.00 2.00 H new ATOM 0 HG1 THR A 24 10.597 3.296 4.167 1.00 2.76 H new ATOM 0 HG21 THR A 24 9.324 1.899 2.181 1.00 2.01 H new ATOM 0 HG22 THR A 24 9.608 2.617 0.578 1.00 2.01 H new ATOM 0 HG23 THR A 24 10.872 1.627 1.346 1.00 2.01 H new ATOM 351 N ASP A 25 11.954 6.346 0.191 1.00 1.60 N ATOM 352 CA ASP A 25 11.707 7.747 0.006 1.00 1.91 C ATOM 353 C ASP A 25 10.550 7.886 -0.945 1.00 1.36 C ATOM 354 O ASP A 25 10.628 7.468 -2.108 1.00 1.34 O ATOM 355 CB ASP A 25 12.925 8.499 -0.518 1.00 2.62 C ATOM 356 CG ASP A 25 12.656 9.986 -0.613 1.00 3.27 C ATOM 357 OD1 ASP A 25 12.128 10.446 -1.641 1.00 3.69 O ATOM 358 OD2 ASP A 25 12.953 10.725 0.368 1.00 3.79 O ATOM 0 H ASP A 25 12.493 5.899 -0.551 1.00 1.60 H new ATOM 0 HA ASP A 25 11.476 8.193 0.973 1.00 1.91 H new ATOM 0 HB2 ASP A 25 13.775 8.323 0.141 1.00 2.62 H new ATOM 0 HB3 ASP A 25 13.198 8.113 -1.500 1.00 2.62 H new ATOM 363 N LEU A 26 9.480 8.439 -0.468 1.00 1.18 N ATOM 364 CA LEU A 26 8.280 8.539 -1.254 1.00 0.83 C ATOM 365 C LEU A 26 7.993 10.003 -1.579 1.00 0.82 C ATOM 366 O LEU A 26 6.849 10.393 -1.841 1.00 0.85 O ATOM 367 CB LEU A 26 7.068 7.880 -0.532 1.00 1.19 C ATOM 368 CG LEU A 26 7.128 6.354 -0.205 1.00 0.80 C ATOM 369 CD1 LEU A 26 7.583 5.525 -1.394 1.00 0.94 C ATOM 370 CD2 LEU A 26 7.949 6.041 1.046 1.00 0.87 C ATOM 0 H LEU A 26 9.408 8.833 0.470 1.00 1.18 H new ATOM 0 HA LEU A 26 8.434 7.995 -2.186 1.00 0.83 H new ATOM 0 HB2 LEU A 26 6.913 8.413 0.406 1.00 1.19 H new ATOM 0 HB3 LEU A 26 6.184 8.052 -1.146 1.00 1.19 H new ATOM 0 HG LEU A 26 6.102 6.063 0.018 1.00 0.80 H new ATOM 0 HD11 LEU A 26 7.608 4.472 -1.115 1.00 0.94 H new ATOM 0 HD12 LEU A 26 6.888 5.665 -2.222 1.00 0.94 H new ATOM 0 HD13 LEU A 26 8.580 5.843 -1.699 1.00 0.94 H new ATOM 0 HD21 LEU A 26 7.952 4.965 1.219 1.00 0.87 H new ATOM 0 HD22 LEU A 26 8.972 6.389 0.906 1.00 0.87 H new ATOM 0 HD23 LEU A 26 7.509 6.546 1.906 1.00 0.87 H new ATOM 382 N SER A 27 9.031 10.807 -1.581 1.00 0.91 N ATOM 383 CA SER A 27 8.898 12.196 -1.911 1.00 0.99 C ATOM 384 C SER A 27 8.895 12.342 -3.428 1.00 1.04 C ATOM 385 O SER A 27 9.834 11.908 -4.102 1.00 1.44 O ATOM 386 CB SER A 27 10.024 12.973 -1.288 1.00 1.16 C ATOM 387 OG SER A 27 10.065 12.764 0.130 1.00 1.55 O ATOM 0 H SER A 27 9.982 10.514 -1.355 1.00 0.91 H new ATOM 0 HA SER A 27 7.961 12.593 -1.520 1.00 0.99 H new ATOM 0 HB2 SER A 27 10.971 12.668 -1.732 1.00 1.16 H new ATOM 0 HB3 SER A 27 9.900 14.035 -1.500 1.00 1.16 H new ATOM 0 HG SER A 27 10.806 13.277 0.515 1.00 1.55 H new ATOM 393 N GLY A 28 7.843 12.920 -3.960 1.00 1.36 N ATOM 394 CA GLY A 28 7.690 12.990 -5.387 1.00 1.53 C ATOM 395 C GLY A 28 6.716 11.929 -5.812 1.00 1.44 C ATOM 396 O GLY A 28 5.782 11.621 -5.060 1.00 2.11 O ATOM 0 H GLY A 28 7.086 13.346 -3.425 1.00 1.36 H new ATOM 0 HA2 GLY A 28 7.330 13.976 -5.682 1.00 1.53 H new ATOM 0 HA3 GLY A 28 8.651 12.842 -5.879 1.00 1.53 H new ATOM 400 N ASP A 29 6.910 11.344 -6.959 1.00 1.11 N ATOM 401 CA ASP A 29 6.020 10.290 -7.383 1.00 1.05 C ATOM 402 C ASP A 29 6.596 8.972 -6.955 1.00 0.88 C ATOM 403 O ASP A 29 7.803 8.747 -7.064 1.00 1.07 O ATOM 404 CB ASP A 29 5.792 10.277 -8.890 1.00 1.32 C ATOM 405 CG ASP A 29 4.671 9.327 -9.266 1.00 1.67 C ATOM 406 OD1 ASP A 29 4.894 8.100 -9.339 1.00 2.12 O ATOM 407 OD2 ASP A 29 3.535 9.806 -9.443 1.00 2.27 O ATOM 0 H ASP A 29 7.661 11.570 -7.611 1.00 1.11 H new ATOM 0 HA ASP A 29 5.051 10.468 -6.916 1.00 1.05 H new ATOM 0 HB2 ASP A 29 5.550 11.283 -9.233 1.00 1.32 H new ATOM 0 HB3 ASP A 29 6.710 9.980 -9.397 1.00 1.32 H new ATOM 412 N PHE A 30 5.763 8.115 -6.472 1.00 0.67 N ATOM 413 CA PHE A 30 6.199 6.838 -5.998 1.00 0.55 C ATOM 414 C PHE A 30 5.271 5.745 -6.484 1.00 0.42 C ATOM 415 O PHE A 30 5.323 4.626 -6.007 1.00 0.41 O ATOM 416 CB PHE A 30 6.264 6.851 -4.457 1.00 0.56 C ATOM 417 CG PHE A 30 4.960 7.200 -3.770 1.00 0.54 C ATOM 418 CD1 PHE A 30 4.621 8.525 -3.522 1.00 0.68 C ATOM 419 CD2 PHE A 30 4.081 6.207 -3.371 1.00 0.52 C ATOM 420 CE1 PHE A 30 3.436 8.844 -2.900 1.00 0.74 C ATOM 421 CE2 PHE A 30 2.895 6.523 -2.749 1.00 0.60 C ATOM 422 CZ PHE A 30 2.573 7.842 -2.512 1.00 0.69 C ATOM 0 H PHE A 30 4.759 8.276 -6.393 1.00 0.67 H new ATOM 0 HA PHE A 30 7.195 6.634 -6.392 1.00 0.55 H new ATOM 0 HB2 PHE A 30 6.589 5.869 -4.113 1.00 0.56 H new ATOM 0 HB3 PHE A 30 7.026 7.566 -4.145 1.00 0.56 H new ATOM 0 HD1 PHE A 30 5.296 9.313 -3.821 1.00 0.68 H new ATOM 0 HD2 PHE A 30 4.330 5.171 -3.550 1.00 0.52 H new ATOM 0 HE1 PHE A 30 3.183 9.878 -2.716 1.00 0.74 H new ATOM 0 HE2 PHE A 30 2.217 5.738 -2.447 1.00 0.60 H new ATOM 0 HZ PHE A 30 1.643 8.091 -2.022 1.00 0.69 H new ATOM 432 N LEU A 31 4.468 6.050 -7.476 1.00 0.39 N ATOM 433 CA LEU A 31 3.453 5.119 -7.910 1.00 0.35 C ATOM 434 C LEU A 31 3.978 4.086 -8.875 1.00 0.38 C ATOM 435 O LEU A 31 3.670 2.906 -8.747 1.00 0.50 O ATOM 436 CB LEU A 31 2.218 5.825 -8.482 1.00 0.39 C ATOM 437 CG LEU A 31 1.296 6.536 -7.472 1.00 0.54 C ATOM 438 CD1 LEU A 31 0.865 5.593 -6.360 1.00 1.17 C ATOM 439 CD2 LEU A 31 1.919 7.808 -6.907 1.00 1.45 C ATOM 0 H LEU A 31 4.497 6.928 -7.994 1.00 0.39 H new ATOM 0 HA LEU A 31 3.143 4.588 -7.010 1.00 0.35 H new ATOM 0 HB2 LEU A 31 2.555 6.561 -9.212 1.00 0.39 H new ATOM 0 HB3 LEU A 31 1.625 5.088 -9.023 1.00 0.39 H new ATOM 0 HG LEU A 31 0.406 6.841 -8.022 1.00 0.54 H new ATOM 0 HD11 LEU A 31 0.216 6.124 -5.664 1.00 1.17 H new ATOM 0 HD12 LEU A 31 0.325 4.749 -6.788 1.00 1.17 H new ATOM 0 HD13 LEU A 31 1.745 5.229 -5.830 1.00 1.17 H new ATOM 0 HD21 LEU A 31 1.228 8.269 -6.201 1.00 1.45 H new ATOM 0 HD22 LEU A 31 2.849 7.561 -6.395 1.00 1.45 H new ATOM 0 HD23 LEU A 31 2.126 8.504 -7.720 1.00 1.45 H new ATOM 451 N ASP A 32 4.817 4.496 -9.790 1.00 0.44 N ATOM 452 CA ASP A 32 5.297 3.577 -10.827 1.00 0.57 C ATOM 453 C ASP A 32 6.619 2.960 -10.430 1.00 0.48 C ATOM 454 O ASP A 32 7.441 2.574 -11.271 1.00 0.54 O ATOM 455 CB ASP A 32 5.398 4.270 -12.189 1.00 0.84 C ATOM 456 CG ASP A 32 4.075 4.837 -12.651 1.00 1.69 C ATOM 457 OD1 ASP A 32 3.068 4.096 -12.716 1.00 2.45 O ATOM 458 OD2 ASP A 32 4.001 6.058 -12.905 1.00 2.24 O ATOM 0 H ASP A 32 5.187 5.445 -9.852 1.00 0.44 H new ATOM 0 HA ASP A 32 4.565 2.775 -10.923 1.00 0.57 H new ATOM 0 HB2 ASP A 32 6.133 5.073 -12.131 1.00 0.84 H new ATOM 0 HB3 ASP A 32 5.762 3.558 -12.929 1.00 0.84 H new ATOM 463 N LEU A 33 6.802 2.841 -9.147 1.00 0.43 N ATOM 464 CA LEU A 33 7.958 2.206 -8.566 1.00 0.40 C ATOM 465 C LEU A 33 7.623 0.765 -8.297 1.00 0.33 C ATOM 466 O LEU A 33 6.501 0.357 -8.494 1.00 0.36 O ATOM 467 CB LEU A 33 8.309 2.875 -7.242 1.00 0.44 C ATOM 468 CG LEU A 33 8.750 4.333 -7.308 1.00 0.57 C ATOM 469 CD1 LEU A 33 9.137 4.830 -5.926 1.00 0.67 C ATOM 470 CD2 LEU A 33 9.907 4.499 -8.275 1.00 0.71 C ATOM 0 H LEU A 33 6.138 3.190 -8.456 1.00 0.43 H new ATOM 0 HA LEU A 33 8.802 2.290 -9.250 1.00 0.40 H new ATOM 0 HB2 LEU A 33 7.440 2.812 -6.588 1.00 0.44 H new ATOM 0 HB3 LEU A 33 9.106 2.299 -6.770 1.00 0.44 H new ATOM 0 HG LEU A 33 7.913 4.930 -7.671 1.00 0.57 H new ATOM 0 HD11 LEU A 33 9.450 5.872 -5.989 1.00 0.67 H new ATOM 0 HD12 LEU A 33 8.281 4.748 -5.257 1.00 0.67 H new ATOM 0 HD13 LEU A 33 9.959 4.227 -5.540 1.00 0.67 H new ATOM 0 HD21 LEU A 33 10.207 5.547 -8.308 1.00 0.71 H new ATOM 0 HD22 LEU A 33 10.749 3.891 -7.943 1.00 0.71 H new ATOM 0 HD23 LEU A 33 9.598 4.179 -9.270 1.00 0.71 H new ATOM 482 N ARG A 34 8.571 0.001 -7.863 1.00 0.31 N ATOM 483 CA ARG A 34 8.300 -1.362 -7.476 1.00 0.32 C ATOM 484 C ARG A 34 8.439 -1.475 -5.979 1.00 0.36 C ATOM 485 O ARG A 34 9.245 -0.760 -5.374 1.00 0.48 O ATOM 486 CB ARG A 34 9.267 -2.331 -8.141 1.00 0.43 C ATOM 487 CG ARG A 34 9.264 -2.283 -9.654 1.00 0.59 C ATOM 488 CD ARG A 34 10.206 -3.320 -10.227 1.00 0.89 C ATOM 489 NE ARG A 34 11.583 -3.128 -9.752 1.00 1.94 N ATOM 490 CZ ARG A 34 12.327 -4.058 -9.148 1.00 2.65 C ATOM 491 NH1 ARG A 34 11.867 -5.285 -8.977 1.00 2.65 N ATOM 492 NH2 ARG A 34 13.540 -3.740 -8.730 1.00 3.76 N ATOM 0 H ARG A 34 9.544 0.289 -7.764 1.00 0.31 H new ATOM 0 HA ARG A 34 7.290 -1.619 -7.794 1.00 0.32 H new ATOM 0 HB2 ARG A 34 10.275 -2.119 -7.786 1.00 0.43 H new ATOM 0 HB3 ARG A 34 9.023 -3.344 -7.822 1.00 0.43 H new ATOM 0 HG2 ARG A 34 8.254 -2.458 -10.026 1.00 0.59 H new ATOM 0 HG3 ARG A 34 9.561 -1.290 -9.991 1.00 0.59 H new ATOM 0 HD2 ARG A 34 9.862 -4.316 -9.950 1.00 0.89 H new ATOM 0 HD3 ARG A 34 10.186 -3.267 -11.316 1.00 0.89 H new ATOM 0 HE ARG A 34 12.005 -2.210 -9.895 1.00 1.94 H new ATOM 0 HH11 ARG A 34 10.934 -5.531 -9.308 1.00 2.65 H new ATOM 0 HH12 ARG A 34 12.445 -5.986 -8.514 1.00 2.65 H new ATOM 0 HH21 ARG A 34 13.896 -2.795 -8.870 1.00 3.76 H new ATOM 0 HH22 ARG A 34 14.120 -4.440 -8.267 1.00 3.76 H new ATOM 506 N PHE A 35 7.683 -2.353 -5.378 1.00 0.35 N ATOM 507 CA PHE A 35 7.784 -2.575 -3.959 1.00 0.41 C ATOM 508 C PHE A 35 9.111 -3.211 -3.609 1.00 0.48 C ATOM 509 O PHE A 35 9.747 -2.823 -2.641 1.00 0.54 O ATOM 510 CB PHE A 35 6.614 -3.390 -3.417 1.00 0.41 C ATOM 511 CG PHE A 35 5.341 -2.614 -3.323 1.00 0.39 C ATOM 512 CD1 PHE A 35 5.238 -1.554 -2.434 1.00 0.40 C ATOM 513 CD2 PHE A 35 4.244 -2.949 -4.089 1.00 0.42 C ATOM 514 CE1 PHE A 35 4.067 -0.842 -2.317 1.00 0.44 C ATOM 515 CE2 PHE A 35 3.069 -2.238 -3.979 1.00 0.46 C ATOM 516 CZ PHE A 35 2.980 -1.184 -3.090 1.00 0.46 C ATOM 0 H PHE A 35 6.987 -2.930 -5.850 1.00 0.35 H new ATOM 0 HA PHE A 35 7.735 -1.600 -3.473 1.00 0.41 H new ATOM 0 HB2 PHE A 35 6.456 -4.256 -4.060 1.00 0.41 H new ATOM 0 HB3 PHE A 35 6.873 -3.770 -2.429 1.00 0.41 H new ATOM 0 HD1 PHE A 35 6.089 -1.284 -1.826 1.00 0.40 H new ATOM 0 HD2 PHE A 35 4.307 -3.776 -4.781 1.00 0.42 H new ATOM 0 HE1 PHE A 35 4.000 -0.018 -1.622 1.00 0.44 H new ATOM 0 HE2 PHE A 35 2.218 -2.504 -4.588 1.00 0.46 H new ATOM 0 HZ PHE A 35 2.058 -0.629 -3.001 1.00 0.46 H new ATOM 526 N GLU A 36 9.540 -4.146 -4.428 1.00 0.56 N ATOM 527 CA GLU A 36 10.831 -4.799 -4.275 1.00 0.70 C ATOM 528 C GLU A 36 11.942 -3.757 -4.283 1.00 0.69 C ATOM 529 O GLU A 36 12.888 -3.827 -3.497 1.00 0.80 O ATOM 530 CB GLU A 36 11.035 -5.792 -5.409 1.00 0.88 C ATOM 531 CG GLU A 36 12.373 -6.491 -5.392 1.00 1.65 C ATOM 532 CD GLU A 36 12.493 -7.489 -6.493 1.00 2.01 C ATOM 533 OE1 GLU A 36 12.032 -8.624 -6.311 1.00 2.26 O ATOM 534 OE2 GLU A 36 13.035 -7.164 -7.564 1.00 2.71 O ATOM 0 H GLU A 36 9.002 -4.481 -5.227 1.00 0.56 H new ATOM 0 HA GLU A 36 10.858 -5.332 -3.325 1.00 0.70 H new ATOM 0 HB2 GLU A 36 10.246 -6.543 -5.365 1.00 0.88 H new ATOM 0 HB3 GLU A 36 10.924 -5.268 -6.359 1.00 0.88 H new ATOM 0 HG2 GLU A 36 13.170 -5.753 -5.483 1.00 1.65 H new ATOM 0 HG3 GLU A 36 12.509 -6.990 -4.433 1.00 1.65 H new ATOM 541 N ASP A 37 11.771 -2.763 -5.137 1.00 0.67 N ATOM 542 CA ASP A 37 12.723 -1.670 -5.285 1.00 0.76 C ATOM 543 C ASP A 37 12.836 -0.870 -3.990 1.00 0.72 C ATOM 544 O ASP A 37 13.922 -0.444 -3.603 1.00 0.87 O ATOM 545 CB ASP A 37 12.295 -0.753 -6.432 1.00 0.88 C ATOM 546 CG ASP A 37 13.245 0.400 -6.659 1.00 1.13 C ATOM 547 OD1 ASP A 37 14.245 0.223 -7.375 1.00 1.43 O ATOM 548 OD2 ASP A 37 13.004 1.514 -6.143 1.00 1.61 O ATOM 0 H ASP A 37 10.962 -2.689 -5.753 1.00 0.67 H new ATOM 0 HA ASP A 37 13.701 -2.095 -5.513 1.00 0.76 H new ATOM 0 HB2 ASP A 37 12.220 -1.339 -7.348 1.00 0.88 H new ATOM 0 HB3 ASP A 37 11.300 -0.360 -6.222 1.00 0.88 H new ATOM 553 N ILE A 38 11.721 -0.697 -3.303 1.00 0.59 N ATOM 554 CA ILE A 38 11.714 0.045 -2.052 1.00 0.62 C ATOM 555 C ILE A 38 11.811 -0.873 -0.820 1.00 0.60 C ATOM 556 O ILE A 38 11.507 -0.467 0.305 1.00 0.66 O ATOM 557 CB ILE A 38 10.511 1.028 -1.923 1.00 0.61 C ATOM 558 CG1 ILE A 38 9.165 0.290 -2.052 1.00 0.52 C ATOM 559 CG2 ILE A 38 10.629 2.131 -2.965 1.00 0.70 C ATOM 560 CD1 ILE A 38 7.944 1.178 -1.886 1.00 0.57 C ATOM 0 H ILE A 38 10.811 -1.058 -3.588 1.00 0.59 H new ATOM 0 HA ILE A 38 12.617 0.655 -2.081 1.00 0.62 H new ATOM 0 HB ILE A 38 10.540 1.477 -0.930 1.00 0.61 H new ATOM 0 HG12 ILE A 38 9.120 -0.190 -3.030 1.00 0.52 H new ATOM 0 HG13 ILE A 38 9.126 -0.503 -1.305 1.00 0.52 H new ATOM 0 HG21 ILE A 38 9.785 2.814 -2.869 1.00 0.70 H new ATOM 0 HG22 ILE A 38 11.559 2.679 -2.811 1.00 0.70 H new ATOM 0 HG23 ILE A 38 10.628 1.691 -3.962 1.00 0.70 H new ATOM 0 HD11 ILE A 38 7.040 0.578 -1.992 1.00 0.57 H new ATOM 0 HD12 ILE A 38 7.960 1.638 -0.898 1.00 0.57 H new ATOM 0 HD13 ILE A 38 7.954 1.956 -2.649 1.00 0.57 H new ATOM 572 N GLY A 39 12.325 -2.077 -1.038 1.00 0.57 N ATOM 573 CA GLY A 39 12.566 -3.031 0.048 1.00 0.58 C ATOM 574 C GLY A 39 11.303 -3.613 0.658 1.00 0.50 C ATOM 575 O GLY A 39 11.251 -3.899 1.863 1.00 0.57 O ATOM 0 H GLY A 39 12.586 -2.422 -1.962 1.00 0.57 H new ATOM 0 HA2 GLY A 39 13.182 -3.847 -0.330 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.139 -2.535 0.831 1.00 0.58 H new ATOM 579 N TYR A 40 10.301 -3.778 -0.151 1.00 0.43 N ATOM 580 CA TYR A 40 9.045 -4.366 0.262 1.00 0.41 C ATOM 581 C TYR A 40 8.910 -5.763 -0.294 1.00 0.45 C ATOM 582 O TYR A 40 9.584 -6.123 -1.263 1.00 0.67 O ATOM 583 CB TYR A 40 7.872 -3.533 -0.231 1.00 0.44 C ATOM 584 CG TYR A 40 7.307 -2.544 0.739 1.00 0.49 C ATOM 585 CD1 TYR A 40 7.962 -1.361 1.068 1.00 0.66 C ATOM 586 CD2 TYR A 40 6.081 -2.792 1.307 1.00 0.61 C ATOM 587 CE1 TYR A 40 7.387 -0.464 1.954 1.00 0.88 C ATOM 588 CE2 TYR A 40 5.512 -1.919 2.177 1.00 0.86 C ATOM 589 CZ TYR A 40 6.156 -0.766 2.506 1.00 0.98 C ATOM 590 OH TYR A 40 5.556 0.094 3.374 1.00 1.26 O ATOM 0 H TYR A 40 10.325 -3.506 -1.134 1.00 0.43 H new ATOM 0 HA TYR A 40 9.037 -4.398 1.352 1.00 0.41 H new ATOM 0 HB2 TYR A 40 8.187 -2.994 -1.125 1.00 0.44 H new ATOM 0 HB3 TYR A 40 7.074 -4.211 -0.532 1.00 0.44 H new ATOM 0 HD1 TYR A 40 8.924 -1.141 0.630 1.00 0.66 H new ATOM 0 HD2 TYR A 40 5.558 -3.703 1.056 1.00 0.61 H new ATOM 0 HE1 TYR A 40 7.892 0.456 2.209 1.00 0.88 H new ATOM 0 HE2 TYR A 40 4.547 -2.140 2.609 1.00 0.86 H new ATOM 0 HH TYR A 40 6.215 0.741 3.701 1.00 1.26 H new ATOM 600 N ASP A 41 8.055 -6.539 0.328 1.00 0.48 N ATOM 601 CA ASP A 41 7.716 -7.884 -0.110 1.00 0.59 C ATOM 602 C ASP A 41 6.241 -8.028 0.145 1.00 0.45 C ATOM 603 O ASP A 41 5.619 -7.090 0.657 1.00 0.39 O ATOM 604 CB ASP A 41 8.427 -8.978 0.706 1.00 0.85 C ATOM 605 CG ASP A 41 9.911 -8.835 0.826 1.00 1.50 C ATOM 606 OD1 ASP A 41 10.369 -8.162 1.773 1.00 2.01 O ATOM 607 OD2 ASP A 41 10.654 -9.430 0.010 1.00 2.11 O ATOM 0 H ASP A 41 7.561 -6.252 1.173 1.00 0.48 H new ATOM 0 HA ASP A 41 8.013 -8.007 -1.151 1.00 0.59 H new ATOM 0 HB2 ASP A 41 8.000 -8.994 1.709 1.00 0.85 H new ATOM 0 HB3 ASP A 41 8.209 -9.944 0.251 1.00 0.85 H new ATOM 612 N SER A 42 5.694 -9.188 -0.123 1.00 0.45 N ATOM 613 CA SER A 42 4.281 -9.430 0.048 1.00 0.41 C ATOM 614 C SER A 42 3.830 -9.373 1.523 1.00 0.33 C ATOM 615 O SER A 42 2.718 -8.934 1.811 1.00 0.30 O ATOM 616 CB SER A 42 3.901 -10.741 -0.615 1.00 0.50 C ATOM 617 OG SER A 42 4.866 -11.785 -0.250 1.00 0.71 O ATOM 0 H SER A 42 6.217 -9.994 -0.467 1.00 0.45 H new ATOM 0 HA SER A 42 3.745 -8.619 -0.444 1.00 0.41 H new ATOM 0 HB2 SER A 42 2.898 -11.037 -0.307 1.00 0.50 H new ATOM 0 HB3 SER A 42 3.878 -10.618 -1.698 1.00 0.50 H new ATOM 622 N LEU A 43 4.695 -9.776 2.453 1.00 0.35 N ATOM 623 CA LEU A 43 4.346 -9.725 3.866 1.00 0.37 C ATOM 624 C LEU A 43 4.258 -8.270 4.309 1.00 0.33 C ATOM 625 O LEU A 43 3.331 -7.876 5.023 1.00 0.38 O ATOM 626 CB LEU A 43 5.353 -10.487 4.740 1.00 0.49 C ATOM 627 CG LEU A 43 4.929 -10.662 6.203 1.00 0.63 C ATOM 628 CD1 LEU A 43 3.722 -11.568 6.301 1.00 1.02 C ATOM 629 CD2 LEU A 43 6.061 -11.194 7.052 1.00 1.03 C ATOM 0 H LEU A 43 5.629 -10.136 2.255 1.00 0.35 H new ATOM 0 HA LEU A 43 3.380 -10.214 3.993 1.00 0.37 H new ATOM 0 HB2 LEU A 43 5.519 -11.472 4.304 1.00 0.49 H new ATOM 0 HB3 LEU A 43 6.307 -9.961 4.713 1.00 0.49 H new ATOM 0 HG LEU A 43 4.662 -9.678 6.588 1.00 0.63 H new ATOM 0 HD11 LEU A 43 3.435 -11.681 7.347 1.00 1.02 H new ATOM 0 HD12 LEU A 43 2.894 -11.132 5.743 1.00 1.02 H new ATOM 0 HD13 LEU A 43 3.966 -12.545 5.884 1.00 1.02 H new ATOM 0 HD21 LEU A 43 5.722 -11.305 8.082 1.00 1.03 H new ATOM 0 HD22 LEU A 43 6.379 -12.163 6.668 1.00 1.03 H new ATOM 0 HD23 LEU A 43 6.899 -10.498 7.018 1.00 1.03 H new ATOM 641 N ALA A 44 5.210 -7.472 3.857 1.00 0.33 N ATOM 642 CA ALA A 44 5.205 -6.041 4.111 1.00 0.37 C ATOM 643 C ALA A 44 3.988 -5.387 3.457 1.00 0.31 C ATOM 644 O ALA A 44 3.462 -4.393 3.958 1.00 0.35 O ATOM 645 CB ALA A 44 6.487 -5.402 3.614 1.00 0.46 C ATOM 0 H ALA A 44 6.005 -7.796 3.306 1.00 0.33 H new ATOM 0 HA ALA A 44 5.144 -5.884 5.188 1.00 0.37 H new ATOM 0 HB1 ALA A 44 6.461 -4.331 3.815 1.00 0.46 H new ATOM 0 HB2 ALA A 44 7.339 -5.847 4.128 1.00 0.46 H new ATOM 0 HB3 ALA A 44 6.584 -5.568 2.541 1.00 0.46 H new ATOM 651 N LEU A 45 3.541 -5.950 2.345 1.00 0.26 N ATOM 652 CA LEU A 45 2.342 -5.475 1.681 1.00 0.25 C ATOM 653 C LEU A 45 1.131 -5.726 2.542 1.00 0.28 C ATOM 654 O LEU A 45 0.274 -4.870 2.658 1.00 0.29 O ATOM 655 CB LEU A 45 2.175 -6.098 0.296 1.00 0.28 C ATOM 656 CG LEU A 45 3.250 -5.717 -0.711 1.00 0.34 C ATOM 657 CD1 LEU A 45 3.007 -6.381 -2.049 1.00 0.39 C ATOM 658 CD2 LEU A 45 3.307 -4.216 -0.861 1.00 0.40 C ATOM 0 H LEU A 45 3.994 -6.739 1.884 1.00 0.26 H new ATOM 0 HA LEU A 45 2.445 -4.400 1.535 1.00 0.25 H new ATOM 0 HB2 LEU A 45 2.164 -7.183 0.400 1.00 0.28 H new ATOM 0 HB3 LEU A 45 1.204 -5.806 -0.103 1.00 0.28 H new ATOM 0 HG LEU A 45 4.211 -6.071 -0.338 1.00 0.34 H new ATOM 0 HD11 LEU A 45 3.791 -6.090 -2.748 1.00 0.39 H new ATOM 0 HD12 LEU A 45 3.016 -7.464 -1.925 1.00 0.39 H new ATOM 0 HD13 LEU A 45 2.039 -6.068 -2.440 1.00 0.39 H new ATOM 0 HD21 LEU A 45 4.079 -3.952 -1.584 1.00 0.40 H new ATOM 0 HD22 LEU A 45 2.342 -3.848 -1.210 1.00 0.40 H new ATOM 0 HD23 LEU A 45 3.541 -3.763 0.102 1.00 0.40 H new ATOM 670 N MET A 46 1.097 -6.886 3.184 1.00 0.34 N ATOM 671 CA MET A 46 0.016 -7.237 4.119 1.00 0.44 C ATOM 672 C MET A 46 0.017 -6.266 5.268 1.00 0.40 C ATOM 673 O MET A 46 -1.019 -5.768 5.680 1.00 0.45 O ATOM 674 CB MET A 46 0.220 -8.632 4.707 1.00 0.71 C ATOM 675 CG MET A 46 0.310 -9.738 3.700 1.00 0.38 C ATOM 676 SD MET A 46 -1.182 -9.908 2.707 1.00 1.64 S ATOM 677 CE MET A 46 -2.418 -10.199 3.978 1.00 2.26 C ATOM 0 H MET A 46 1.807 -7.610 3.079 1.00 0.34 H new ATOM 0 HA MET A 46 -0.922 -7.205 3.565 1.00 0.44 H new ATOM 0 HB2 MET A 46 1.133 -8.629 5.303 1.00 0.71 H new ATOM 0 HB3 MET A 46 -0.604 -8.847 5.387 1.00 0.71 H new ATOM 0 HG2 MET A 46 1.159 -9.554 3.042 1.00 0.38 H new ATOM 0 HG3 MET A 46 0.505 -10.678 4.217 1.00 0.38 H new ATOM 0 HE1 MET A 46 -3.370 -10.447 3.509 1.00 2.26 H new ATOM 0 HE2 MET A 46 -2.100 -11.026 4.612 1.00 2.26 H new ATOM 0 HE3 MET A 46 -2.535 -9.301 4.584 1.00 2.26 H new ATOM 687 N GLU A 47 1.210 -6.000 5.760 1.00 0.40 N ATOM 688 CA GLU A 47 1.437 -5.111 6.881 1.00 0.46 C ATOM 689 C GLU A 47 0.937 -3.695 6.543 1.00 0.43 C ATOM 690 O GLU A 47 0.327 -3.010 7.374 1.00 0.53 O ATOM 691 CB GLU A 47 2.929 -5.102 7.173 1.00 0.54 C ATOM 692 CG GLU A 47 3.303 -4.523 8.525 1.00 1.22 C ATOM 693 CD GLU A 47 4.789 -4.467 8.734 1.00 1.77 C ATOM 694 OE1 GLU A 47 5.451 -5.532 8.682 1.00 2.46 O ATOM 695 OE2 GLU A 47 5.329 -3.378 8.977 1.00 2.22 O ATOM 0 H GLU A 47 2.067 -6.405 5.383 1.00 0.40 H new ATOM 0 HA GLU A 47 0.889 -5.453 7.759 1.00 0.46 H new ATOM 0 HB2 GLU A 47 3.304 -6.124 7.113 1.00 0.54 H new ATOM 0 HB3 GLU A 47 3.435 -4.531 6.395 1.00 0.54 H new ATOM 0 HG2 GLU A 47 2.888 -3.519 8.614 1.00 1.22 H new ATOM 0 HG3 GLU A 47 2.851 -5.126 9.313 1.00 1.22 H new ATOM 702 N THR A 48 1.185 -3.282 5.322 1.00 0.33 N ATOM 703 CA THR A 48 0.746 -1.999 4.831 1.00 0.33 C ATOM 704 C THR A 48 -0.781 -2.012 4.641 1.00 0.31 C ATOM 705 O THR A 48 -1.479 -1.078 5.068 1.00 0.36 O ATOM 706 CB THR A 48 1.452 -1.684 3.493 1.00 0.32 C ATOM 707 OG1 THR A 48 2.870 -1.785 3.685 1.00 0.37 O ATOM 708 CG2 THR A 48 1.116 -0.274 3.015 1.00 0.38 C ATOM 0 H THR A 48 1.702 -3.833 4.636 1.00 0.33 H new ATOM 0 HA THR A 48 1.004 -1.225 5.554 1.00 0.33 H new ATOM 0 HB THR A 48 1.111 -2.396 2.741 1.00 0.32 H new ATOM 0 HG1 THR A 48 3.141 -2.725 3.630 1.00 0.37 H new ATOM 0 HG21 THR A 48 1.626 -0.078 2.072 1.00 0.38 H new ATOM 0 HG22 THR A 48 0.039 -0.186 2.871 1.00 0.38 H new ATOM 0 HG23 THR A 48 1.443 0.451 3.761 1.00 0.38 H new ATOM 716 N ALA A 49 -1.287 -3.083 4.017 1.00 0.29 N ATOM 717 CA ALA A 49 -2.700 -3.253 3.763 1.00 0.31 C ATOM 718 C ALA A 49 -3.486 -3.176 5.047 1.00 0.29 C ATOM 719 O ALA A 49 -4.386 -2.387 5.132 1.00 0.27 O ATOM 720 CB ALA A 49 -2.976 -4.567 3.041 1.00 0.35 C ATOM 0 H ALA A 49 -0.713 -3.854 3.677 1.00 0.29 H new ATOM 0 HA ALA A 49 -3.023 -2.440 3.113 1.00 0.31 H new ATOM 0 HB1 ALA A 49 -4.047 -4.667 2.864 1.00 0.35 H new ATOM 0 HB2 ALA A 49 -2.448 -4.576 2.087 1.00 0.35 H new ATOM 0 HB3 ALA A 49 -2.631 -5.399 3.655 1.00 0.35 H new ATOM 726 N ALA A 50 -3.069 -3.939 6.063 1.00 0.33 N ATOM 727 CA ALA A 50 -3.739 -3.994 7.382 1.00 0.37 C ATOM 728 C ALA A 50 -3.999 -2.601 7.946 1.00 0.33 C ATOM 729 O ALA A 50 -5.105 -2.299 8.416 1.00 0.34 O ATOM 730 CB ALA A 50 -2.889 -4.787 8.363 1.00 0.47 C ATOM 0 H ALA A 50 -2.250 -4.544 6.000 1.00 0.33 H new ATOM 0 HA ALA A 50 -4.702 -4.485 7.240 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.389 -4.823 9.331 1.00 0.47 H new ATOM 0 HB2 ALA A 50 -2.751 -5.801 7.988 1.00 0.47 H new ATOM 0 HB3 ALA A 50 -1.917 -4.306 8.474 1.00 0.47 H new ATOM 736 N ARG A 51 -2.991 -1.755 7.842 1.00 0.34 N ATOM 737 CA ARG A 51 -3.046 -0.384 8.314 1.00 0.36 C ATOM 738 C ARG A 51 -4.179 0.377 7.630 1.00 0.33 C ATOM 739 O ARG A 51 -4.965 1.065 8.275 1.00 0.42 O ATOM 740 CB ARG A 51 -1.719 0.299 8.003 1.00 0.44 C ATOM 741 CG ARG A 51 -1.609 1.741 8.461 1.00 0.54 C ATOM 742 CD ARG A 51 -0.328 2.343 7.933 1.00 0.88 C ATOM 743 NE ARG A 51 -0.139 3.744 8.323 1.00 1.06 N ATOM 744 CZ ARG A 51 -0.677 4.815 7.701 1.00 1.91 C ATOM 745 NH1 ARG A 51 -1.640 4.660 6.777 1.00 2.92 N ATOM 746 NH2 ARG A 51 -0.242 6.017 8.007 1.00 2.00 N ATOM 0 H ARG A 51 -2.097 -2.005 7.420 1.00 0.34 H new ATOM 0 HA ARG A 51 -3.229 -0.386 9.389 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -0.917 -0.275 8.467 1.00 0.44 H new ATOM 0 HB3 ARG A 51 -1.555 0.264 6.926 1.00 0.44 H new ATOM 0 HG2 ARG A 51 -2.466 2.313 8.104 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -1.624 1.790 9.550 1.00 0.54 H new ATOM 0 HD2 ARG A 51 0.516 1.756 8.294 1.00 0.88 H new ATOM 0 HD3 ARG A 51 -0.323 2.273 6.845 1.00 0.88 H new ATOM 0 HE ARG A 51 0.451 3.925 9.135 1.00 1.06 H new ATOM 0 HH11 ARG A 51 -1.972 3.726 6.539 1.00 2.92 H new ATOM 0 HH12 ARG A 51 -2.039 5.477 6.314 1.00 2.92 H new ATOM 0 HH21 ARG A 51 0.492 6.131 8.706 1.00 2.00 H new ATOM 0 HH22 ARG A 51 -0.639 6.836 7.546 1.00 2.00 H new ATOM 760 N LEU A 52 -4.272 0.214 6.337 1.00 0.28 N ATOM 761 CA LEU A 52 -5.243 0.926 5.537 1.00 0.30 C ATOM 762 C LEU A 52 -6.608 0.244 5.569 1.00 0.30 C ATOM 763 O LEU A 52 -7.646 0.919 5.563 1.00 0.37 O ATOM 764 CB LEU A 52 -4.712 1.098 4.117 1.00 0.31 C ATOM 765 CG LEU A 52 -3.428 1.935 4.026 1.00 0.35 C ATOM 766 CD1 LEU A 52 -2.894 1.981 2.616 1.00 0.41 C ATOM 767 CD2 LEU A 52 -3.691 3.335 4.524 1.00 0.40 C ATOM 0 H LEU A 52 -3.676 -0.418 5.803 1.00 0.28 H new ATOM 0 HA LEU A 52 -5.393 1.917 5.964 1.00 0.30 H new ATOM 0 HB2 LEU A 52 -4.522 0.113 3.690 1.00 0.31 H new ATOM 0 HB3 LEU A 52 -5.483 1.567 3.506 1.00 0.31 H new ATOM 0 HG LEU A 52 -2.673 1.460 4.653 1.00 0.35 H new ATOM 0 HD11 LEU A 52 -1.985 2.582 2.591 1.00 0.41 H new ATOM 0 HD12 LEU A 52 -2.669 0.969 2.279 1.00 0.41 H new ATOM 0 HD13 LEU A 52 -3.641 2.425 1.958 1.00 0.41 H new ATOM 0 HD21 LEU A 52 -2.776 3.923 4.457 1.00 0.40 H new ATOM 0 HD22 LEU A 52 -4.466 3.799 3.914 1.00 0.40 H new ATOM 0 HD23 LEU A 52 -4.021 3.296 5.562 1.00 0.40 H new ATOM 779 N GLU A 53 -6.601 -1.078 5.636 1.00 0.27 N ATOM 780 CA GLU A 53 -7.807 -1.869 5.745 1.00 0.30 C ATOM 781 C GLU A 53 -8.573 -1.491 6.993 1.00 0.33 C ATOM 782 O GLU A 53 -9.769 -1.218 6.934 1.00 0.35 O ATOM 783 CB GLU A 53 -7.517 -3.376 5.780 1.00 0.33 C ATOM 784 CG GLU A 53 -6.960 -3.972 4.503 1.00 0.37 C ATOM 785 CD GLU A 53 -6.827 -5.471 4.611 1.00 0.58 C ATOM 786 OE1 GLU A 53 -5.784 -5.962 5.071 1.00 0.91 O ATOM 787 OE2 GLU A 53 -7.785 -6.187 4.258 1.00 0.71 O ATOM 0 H GLU A 53 -5.746 -1.634 5.616 1.00 0.27 H new ATOM 0 HA GLU A 53 -8.401 -1.656 4.856 1.00 0.30 H new ATOM 0 HB2 GLU A 53 -6.812 -3.572 6.588 1.00 0.33 H new ATOM 0 HB3 GLU A 53 -8.440 -3.899 6.029 1.00 0.33 H new ATOM 0 HG2 GLU A 53 -7.613 -3.722 3.667 1.00 0.37 H new ATOM 0 HG3 GLU A 53 -5.986 -3.533 4.289 1.00 0.37 H new ATOM 794 N SER A 54 -7.872 -1.438 8.111 1.00 0.37 N ATOM 795 CA SER A 54 -8.484 -1.114 9.381 1.00 0.44 C ATOM 796 C SER A 54 -8.841 0.394 9.444 1.00 0.43 C ATOM 797 O SER A 54 -9.766 0.801 10.151 1.00 0.52 O ATOM 798 CB SER A 54 -7.539 -1.528 10.533 1.00 0.54 C ATOM 799 OG SER A 54 -8.186 -1.496 11.805 1.00 1.44 O ATOM 0 H SER A 54 -6.869 -1.617 8.162 1.00 0.37 H new ATOM 0 HA SER A 54 -9.415 -1.671 9.488 1.00 0.44 H new ATOM 0 HB2 SER A 54 -7.161 -2.533 10.346 1.00 0.54 H new ATOM 0 HB3 SER A 54 -6.677 -0.861 10.550 1.00 0.54 H new ATOM 0 HG SER A 54 -7.552 -1.766 12.502 1.00 1.44 H new ATOM 805 N ARG A 55 -8.132 1.204 8.666 1.00 0.44 N ATOM 806 CA ARG A 55 -8.354 2.648 8.645 1.00 0.50 C ATOM 807 C ARG A 55 -9.612 3.026 7.851 1.00 0.50 C ATOM 808 O ARG A 55 -10.433 3.795 8.321 1.00 0.62 O ATOM 809 CB ARG A 55 -7.109 3.373 8.103 1.00 0.59 C ATOM 810 CG ARG A 55 -7.221 4.890 8.019 1.00 0.97 C ATOM 811 CD ARG A 55 -5.864 5.523 7.724 1.00 1.13 C ATOM 812 NE ARG A 55 -4.922 5.289 8.828 1.00 1.24 N ATOM 813 CZ ARG A 55 -3.878 6.055 9.137 1.00 1.64 C ATOM 814 NH1 ARG A 55 -3.455 7.010 8.307 1.00 1.93 N ATOM 815 NH2 ARG A 55 -3.225 5.821 10.259 1.00 2.25 N ATOM 0 H ARG A 55 -7.395 0.885 8.038 1.00 0.44 H new ATOM 0 HA ARG A 55 -8.523 2.973 9.671 1.00 0.50 H new ATOM 0 HB2 ARG A 55 -6.259 3.123 8.738 1.00 0.59 H new ATOM 0 HB3 ARG A 55 -6.889 2.986 7.108 1.00 0.59 H new ATOM 0 HG2 ARG A 55 -7.931 5.163 7.238 1.00 0.97 H new ATOM 0 HG3 ARG A 55 -7.613 5.282 8.958 1.00 0.97 H new ATOM 0 HD2 ARG A 55 -5.458 5.108 6.801 1.00 1.13 H new ATOM 0 HD3 ARG A 55 -5.985 6.595 7.566 1.00 1.13 H new ATOM 0 HE ARG A 55 -5.083 4.466 9.409 1.00 1.24 H new ATOM 0 HH11 ARG A 55 -3.933 7.163 7.419 1.00 1.93 H new ATOM 0 HH12 ARG A 55 -2.653 7.587 8.560 1.00 1.93 H new ATOM 0 HH21 ARG A 55 -3.522 5.063 10.874 1.00 2.25 H new ATOM 0 HH22 ARG A 55 -2.423 6.398 10.512 1.00 2.25 H new ATOM 829 N TYR A 56 -9.765 2.484 6.665 1.00 0.42 N ATOM 830 CA TYR A 56 -10.926 2.824 5.835 1.00 0.44 C ATOM 831 C TYR A 56 -12.045 1.793 5.902 1.00 0.43 C ATOM 832 O TYR A 56 -13.110 1.970 5.296 1.00 0.52 O ATOM 833 CB TYR A 56 -10.505 3.062 4.401 1.00 0.44 C ATOM 834 CG TYR A 56 -9.602 4.245 4.247 1.00 0.49 C ATOM 835 CD1 TYR A 56 -10.125 5.524 4.112 1.00 0.62 C ATOM 836 CD2 TYR A 56 -8.233 4.093 4.260 1.00 0.48 C ATOM 837 CE1 TYR A 56 -9.304 6.615 3.982 1.00 0.71 C ATOM 838 CE2 TYR A 56 -7.405 5.170 4.138 1.00 0.55 C ATOM 839 CZ TYR A 56 -7.943 6.437 3.997 1.00 0.69 C ATOM 840 OH TYR A 56 -7.115 7.524 3.880 1.00 0.77 O ATOM 0 H TYR A 56 -9.118 1.815 6.247 1.00 0.42 H new ATOM 0 HA TYR A 56 -11.336 3.745 6.249 1.00 0.44 H new ATOM 0 HB2 TYR A 56 -9.998 2.173 4.024 1.00 0.44 H new ATOM 0 HB3 TYR A 56 -11.393 3.207 3.786 1.00 0.44 H new ATOM 0 HD1 TYR A 56 -11.196 5.662 4.109 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -7.809 3.106 4.368 1.00 0.48 H new ATOM 0 HE1 TYR A 56 -9.724 7.604 3.869 1.00 0.71 H new ATOM 0 HE2 TYR A 56 -6.334 5.034 4.151 1.00 0.55 H new ATOM 0 HH TYR A 56 -6.181 7.229 3.910 1.00 0.77 H new ATOM 850 N GLY A 57 -11.808 0.726 6.618 1.00 0.38 N ATOM 851 CA GLY A 57 -12.816 -0.295 6.772 1.00 0.41 C ATOM 852 C GLY A 57 -12.988 -1.137 5.524 1.00 0.39 C ATOM 853 O GLY A 57 -14.098 -1.288 5.014 1.00 0.51 O ATOM 0 H GLY A 57 -10.930 0.539 7.103 1.00 0.38 H new ATOM 0 HA2 GLY A 57 -12.548 -0.941 7.608 1.00 0.41 H new ATOM 0 HA3 GLY A 57 -13.767 0.174 7.023 1.00 0.41 H new ATOM 857 N VAL A 58 -11.897 -1.670 5.024 1.00 0.34 N ATOM 858 CA VAL A 58 -11.936 -2.509 3.835 1.00 0.36 C ATOM 859 C VAL A 58 -11.378 -3.895 4.120 1.00 0.39 C ATOM 860 O VAL A 58 -10.948 -4.176 5.243 1.00 0.42 O ATOM 861 CB VAL A 58 -11.258 -1.882 2.568 1.00 0.36 C ATOM 862 CG1 VAL A 58 -11.936 -0.591 2.183 1.00 0.41 C ATOM 863 CG2 VAL A 58 -9.778 -1.637 2.778 1.00 0.34 C ATOM 0 H VAL A 58 -10.966 -1.540 5.419 1.00 0.34 H new ATOM 0 HA VAL A 58 -12.993 -2.592 3.584 1.00 0.36 H new ATOM 0 HB VAL A 58 -11.369 -2.604 1.759 1.00 0.36 H new ATOM 0 HG11 VAL A 58 -11.449 -0.173 1.302 1.00 0.41 H new ATOM 0 HG12 VAL A 58 -12.986 -0.783 1.961 1.00 0.41 H new ATOM 0 HG13 VAL A 58 -11.864 0.118 3.008 1.00 0.41 H new ATOM 0 HG21 VAL A 58 -9.349 -1.202 1.875 1.00 0.34 H new ATOM 0 HG22 VAL A 58 -9.638 -0.951 3.613 1.00 0.34 H new ATOM 0 HG23 VAL A 58 -9.280 -2.582 2.997 1.00 0.34 H new ATOM 873 N SER A 59 -11.429 -4.760 3.142 1.00 0.43 N ATOM 874 CA SER A 59 -10.928 -6.097 3.264 1.00 0.49 C ATOM 875 C SER A 59 -10.291 -6.544 1.943 1.00 0.45 C ATOM 876 O SER A 59 -10.970 -6.667 0.907 1.00 0.56 O ATOM 877 CB SER A 59 -12.065 -7.030 3.665 1.00 0.67 C ATOM 878 OG SER A 59 -12.649 -6.604 4.901 1.00 1.48 O ATOM 0 H SER A 59 -11.826 -4.549 2.226 1.00 0.43 H new ATOM 0 HA SER A 59 -10.160 -6.130 4.036 1.00 0.49 H new ATOM 0 HB2 SER A 59 -12.824 -7.045 2.883 1.00 0.67 H new ATOM 0 HB3 SER A 59 -11.690 -8.049 3.765 1.00 0.67 H new ATOM 0 HG SER A 59 -13.378 -7.211 5.145 1.00 1.48 H new ATOM 884 N ILE A 60 -9.002 -6.730 1.974 1.00 0.39 N ATOM 885 CA ILE A 60 -8.245 -7.148 0.820 1.00 0.43 C ATOM 886 C ILE A 60 -7.707 -8.556 1.048 1.00 0.35 C ATOM 887 O ILE A 60 -7.088 -8.829 2.090 1.00 0.42 O ATOM 888 CB ILE A 60 -7.063 -6.182 0.562 1.00 0.58 C ATOM 889 CG1 ILE A 60 -7.589 -4.753 0.402 1.00 0.75 C ATOM 890 CG2 ILE A 60 -6.271 -6.610 -0.680 1.00 0.71 C ATOM 891 CD1 ILE A 60 -6.511 -3.717 0.246 1.00 1.01 C ATOM 0 H ILE A 60 -8.436 -6.595 2.812 1.00 0.39 H new ATOM 0 HA ILE A 60 -8.902 -7.137 -0.050 1.00 0.43 H new ATOM 0 HB ILE A 60 -6.388 -6.217 1.417 1.00 0.58 H new ATOM 0 HG12 ILE A 60 -8.245 -4.714 -0.468 1.00 0.75 H new ATOM 0 HG13 ILE A 60 -8.197 -4.501 1.271 1.00 0.75 H new ATOM 0 HG21 ILE A 60 -5.446 -5.917 -0.842 1.00 0.71 H new ATOM 0 HG22 ILE A 60 -5.877 -7.615 -0.532 1.00 0.71 H new ATOM 0 HG23 ILE A 60 -6.927 -6.602 -1.550 1.00 0.71 H new ATOM 0 HD11 ILE A 60 -6.966 -2.732 0.138 1.00 1.01 H new ATOM 0 HD12 ILE A 60 -5.868 -3.726 1.126 1.00 1.01 H new ATOM 0 HD13 ILE A 60 -5.917 -3.941 -0.640 1.00 1.01 H new ATOM 903 N PRO A 61 -7.999 -9.483 0.123 1.00 0.43 N ATOM 904 CA PRO A 61 -7.494 -10.860 0.172 1.00 0.50 C ATOM 905 C PRO A 61 -5.967 -10.904 0.225 1.00 0.46 C ATOM 906 O PRO A 61 -5.287 -10.116 -0.452 1.00 0.40 O ATOM 907 CB PRO A 61 -7.986 -11.452 -1.147 1.00 0.63 C ATOM 908 CG PRO A 61 -9.195 -10.665 -1.475 1.00 0.74 C ATOM 909 CD PRO A 61 -8.882 -9.272 -1.042 1.00 0.63 C ATOM 0 HA PRO A 61 -7.836 -11.396 1.058 1.00 0.50 H new ATOM 0 HB2 PRO A 61 -7.231 -11.364 -1.928 1.00 0.63 H new ATOM 0 HB3 PRO A 61 -8.218 -12.512 -1.045 1.00 0.63 H new ATOM 0 HG2 PRO A 61 -9.415 -10.706 -2.542 1.00 0.74 H new ATOM 0 HG3 PRO A 61 -10.071 -11.052 -0.954 1.00 0.74 H new ATOM 0 HD2 PRO A 61 -8.385 -8.706 -1.829 1.00 0.63 H new ATOM 0 HD3 PRO A 61 -9.782 -8.720 -0.773 1.00 0.63 H new ATOM 917 N ASP A 62 -5.455 -11.841 1.003 1.00 0.61 N ATOM 918 CA ASP A 62 -4.018 -12.025 1.256 1.00 0.72 C ATOM 919 C ASP A 62 -3.245 -12.145 -0.043 1.00 0.66 C ATOM 920 O ASP A 62 -2.286 -11.407 -0.285 1.00 0.67 O ATOM 921 CB ASP A 62 -3.782 -13.314 2.068 1.00 1.04 C ATOM 922 CG ASP A 62 -4.549 -13.386 3.368 1.00 1.22 C ATOM 923 OD1 ASP A 62 -5.779 -13.662 3.329 1.00 1.74 O ATOM 924 OD2 ASP A 62 -3.960 -13.213 4.444 1.00 1.73 O ATOM 0 H ASP A 62 -6.036 -12.520 1.495 1.00 0.61 H new ATOM 0 HA ASP A 62 -3.671 -11.153 1.810 1.00 0.72 H new ATOM 0 HB2 ASP A 62 -4.055 -14.171 1.452 1.00 1.04 H new ATOM 0 HB3 ASP A 62 -2.717 -13.402 2.284 1.00 1.04 H new ATOM 929 N ASP A 63 -3.710 -13.029 -0.913 1.00 0.68 N ATOM 930 CA ASP A 63 -2.992 -13.320 -2.154 1.00 0.73 C ATOM 931 C ASP A 63 -3.061 -12.148 -3.125 1.00 0.63 C ATOM 932 O ASP A 63 -2.192 -11.968 -3.966 1.00 0.78 O ATOM 933 CB ASP A 63 -3.528 -14.592 -2.813 1.00 0.92 C ATOM 934 CG ASP A 63 -2.697 -15.020 -4.001 1.00 1.41 C ATOM 935 OD1 ASP A 63 -1.657 -15.669 -3.802 1.00 1.81 O ATOM 936 OD2 ASP A 63 -3.056 -14.704 -5.159 1.00 2.17 O ATOM 0 H ASP A 63 -4.574 -13.556 -0.788 1.00 0.68 H new ATOM 0 HA ASP A 63 -1.946 -13.481 -1.894 1.00 0.73 H new ATOM 0 HB2 ASP A 63 -3.549 -15.397 -2.079 1.00 0.92 H new ATOM 0 HB3 ASP A 63 -4.557 -14.426 -3.133 1.00 0.92 H new ATOM 941 N VAL A 64 -4.077 -11.328 -2.969 1.00 0.48 N ATOM 942 CA VAL A 64 -4.268 -10.179 -3.828 1.00 0.44 C ATOM 943 C VAL A 64 -3.378 -9.032 -3.343 1.00 0.38 C ATOM 944 O VAL A 64 -2.759 -8.320 -4.148 1.00 0.41 O ATOM 945 CB VAL A 64 -5.761 -9.738 -3.868 1.00 0.50 C ATOM 946 CG1 VAL A 64 -5.953 -8.536 -4.780 1.00 0.57 C ATOM 947 CG2 VAL A 64 -6.639 -10.886 -4.341 1.00 0.58 C ATOM 0 H VAL A 64 -4.790 -11.437 -2.248 1.00 0.48 H new ATOM 0 HA VAL A 64 -3.986 -10.453 -4.845 1.00 0.44 H new ATOM 0 HB VAL A 64 -6.053 -9.455 -2.857 1.00 0.50 H new ATOM 0 HG11 VAL A 64 -7.005 -8.250 -4.789 1.00 0.57 H new ATOM 0 HG12 VAL A 64 -5.353 -7.702 -4.414 1.00 0.57 H new ATOM 0 HG13 VAL A 64 -5.639 -8.793 -5.792 1.00 0.57 H new ATOM 0 HG21 VAL A 64 -7.680 -10.563 -4.364 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -6.332 -11.191 -5.341 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -6.536 -11.729 -3.657 1.00 0.58 H new ATOM 957 N ALA A 65 -3.288 -8.889 -2.026 1.00 0.36 N ATOM 958 CA ALA A 65 -2.464 -7.862 -1.403 1.00 0.36 C ATOM 959 C ALA A 65 -1.004 -8.055 -1.767 1.00 0.38 C ATOM 960 O ALA A 65 -0.311 -7.108 -2.089 1.00 0.46 O ATOM 961 CB ALA A 65 -2.627 -7.882 0.104 1.00 0.42 C ATOM 0 H ALA A 65 -3.784 -9.482 -1.361 1.00 0.36 H new ATOM 0 HA ALA A 65 -2.795 -6.893 -1.777 1.00 0.36 H new ATOM 0 HB1 ALA A 65 -2.002 -7.107 0.548 1.00 0.42 H new ATOM 0 HB2 ALA A 65 -3.670 -7.698 0.360 1.00 0.42 H new ATOM 0 HB3 ALA A 65 -2.325 -8.856 0.490 1.00 0.42 H new ATOM 967 N GLY A 66 -0.560 -9.292 -1.763 1.00 0.39 N ATOM 968 CA GLY A 66 0.816 -9.570 -2.097 1.00 0.46 C ATOM 969 C GLY A 66 1.041 -9.835 -3.562 1.00 0.48 C ATOM 970 O GLY A 66 2.060 -10.404 -3.945 1.00 0.77 O ATOM 0 H GLY A 66 -1.124 -10.111 -1.535 1.00 0.39 H new ATOM 0 HA2 GLY A 66 1.433 -8.725 -1.791 1.00 0.46 H new ATOM 0 HA3 GLY A 66 1.152 -10.434 -1.525 1.00 0.46 H new ATOM 974 N ARG A 67 0.110 -9.433 -4.382 1.00 0.36 N ATOM 975 CA ARG A 67 0.215 -9.622 -5.808 1.00 0.41 C ATOM 976 C ARG A 67 0.694 -8.342 -6.496 1.00 0.37 C ATOM 977 O ARG A 67 1.251 -8.374 -7.606 1.00 0.47 O ATOM 978 CB ARG A 67 -1.148 -9.989 -6.324 1.00 0.55 C ATOM 979 CG ARG A 67 -1.196 -10.359 -7.770 1.00 1.14 C ATOM 980 CD ARG A 67 -2.610 -10.716 -8.156 1.00 1.95 C ATOM 981 NE ARG A 67 -3.131 -11.774 -7.287 1.00 2.92 N ATOM 982 CZ ARG A 67 -4.420 -12.109 -7.159 1.00 4.03 C ATOM 983 NH1 ARG A 67 -5.363 -11.408 -7.782 1.00 4.35 N ATOM 984 NH2 ARG A 67 -4.764 -13.128 -6.388 1.00 5.04 N ATOM 0 H ARG A 67 -0.745 -8.964 -4.083 1.00 0.36 H new ATOM 0 HA ARG A 67 0.939 -10.408 -6.021 1.00 0.41 H new ATOM 0 HB2 ARG A 67 -1.529 -10.825 -5.738 1.00 0.55 H new ATOM 0 HB3 ARG A 67 -1.822 -9.149 -6.157 1.00 0.55 H new ATOM 0 HG2 ARG A 67 -0.841 -9.528 -8.380 1.00 1.14 H new ATOM 0 HG3 ARG A 67 -0.532 -11.202 -7.962 1.00 1.14 H new ATOM 0 HD2 ARG A 67 -3.246 -9.834 -8.085 1.00 1.95 H new ATOM 0 HD3 ARG A 67 -2.637 -11.045 -9.195 1.00 1.95 H new ATOM 0 HE ARG A 67 -2.454 -12.299 -6.733 1.00 2.92 H new ATOM 0 HH11 ARG A 67 -5.105 -10.609 -8.362 1.00 4.35 H new ATOM 0 HH12 ARG A 67 -6.344 -11.669 -7.680 1.00 4.35 H new ATOM 0 HH21 ARG A 67 -4.047 -13.657 -5.892 1.00 5.04 H new ATOM 0 HH22 ARG A 67 -5.746 -13.384 -6.290 1.00 5.04 H new ATOM 998 N VAL A 68 0.470 -7.234 -5.845 1.00 0.37 N ATOM 999 CA VAL A 68 0.799 -5.933 -6.401 1.00 0.38 C ATOM 1000 C VAL A 68 2.312 -5.674 -6.384 1.00 0.42 C ATOM 1001 O VAL A 68 2.981 -5.843 -5.365 1.00 0.75 O ATOM 1002 CB VAL A 68 0.023 -4.800 -5.674 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -1.465 -4.922 -5.965 1.00 0.42 C ATOM 1004 CG2 VAL A 68 0.241 -4.868 -4.178 1.00 0.43 C ATOM 0 H VAL A 68 0.055 -7.198 -4.914 1.00 0.37 H new ATOM 0 HA VAL A 68 0.484 -5.936 -7.445 1.00 0.38 H new ATOM 0 HB VAL A 68 0.397 -3.845 -6.042 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -2.003 -4.125 -5.452 1.00 0.42 H new ATOM 0 HG12 VAL A 68 -1.634 -4.841 -7.039 1.00 0.42 H new ATOM 0 HG13 VAL A 68 -1.827 -5.888 -5.613 1.00 0.42 H new ATOM 0 HG21 VAL A 68 -0.313 -4.064 -3.693 1.00 0.43 H new ATOM 0 HG22 VAL A 68 -0.110 -5.829 -3.802 1.00 0.43 H new ATOM 0 HG23 VAL A 68 1.303 -4.760 -3.960 1.00 0.43 H new ATOM 1014 N ASP A 69 2.845 -5.332 -7.530 1.00 0.35 N ATOM 1015 CA ASP A 69 4.279 -5.092 -7.676 1.00 0.42 C ATOM 1016 C ASP A 69 4.589 -3.621 -7.553 1.00 0.33 C ATOM 1017 O ASP A 69 5.593 -3.228 -6.971 1.00 0.34 O ATOM 1018 CB ASP A 69 4.770 -5.629 -9.023 1.00 0.62 C ATOM 1019 CG ASP A 69 6.218 -5.292 -9.324 1.00 1.22 C ATOM 1020 OD1 ASP A 69 7.120 -5.863 -8.674 1.00 1.32 O ATOM 1021 OD2 ASP A 69 6.476 -4.469 -10.232 1.00 2.03 O ATOM 0 H ASP A 69 2.310 -5.210 -8.390 1.00 0.35 H new ATOM 0 HA ASP A 69 4.800 -5.619 -6.877 1.00 0.42 H new ATOM 0 HB2 ASP A 69 4.648 -6.712 -9.038 1.00 0.62 H new ATOM 0 HB3 ASP A 69 4.140 -5.226 -9.816 1.00 0.62 H new ATOM 1026 N THR A 70 3.716 -2.820 -8.074 1.00 0.30 N ATOM 1027 CA THR A 70 3.886 -1.397 -8.059 1.00 0.28 C ATOM 1028 C THR A 70 2.854 -0.743 -7.120 1.00 0.26 C ATOM 1029 O THR A 70 1.723 -1.249 -6.984 1.00 0.27 O ATOM 1030 CB THR A 70 3.736 -0.828 -9.506 1.00 0.34 C ATOM 1031 OG1 THR A 70 2.451 -1.186 -10.048 1.00 0.44 O ATOM 1032 CG2 THR A 70 4.812 -1.390 -10.423 1.00 0.35 C ATOM 0 H THR A 70 2.857 -3.134 -8.526 1.00 0.30 H new ATOM 0 HA THR A 70 4.885 -1.166 -7.689 1.00 0.28 H new ATOM 0 HB THR A 70 3.834 0.256 -9.448 1.00 0.34 H new ATOM 0 HG1 THR A 70 2.380 -2.162 -10.104 1.00 0.44 H new ATOM 0 HG21 THR A 70 4.687 -0.979 -11.425 1.00 0.35 H new ATOM 0 HG22 THR A 70 5.795 -1.118 -10.039 1.00 0.35 H new ATOM 0 HG23 THR A 70 4.726 -2.476 -10.463 1.00 0.35 H new ATOM 1040 N PRO A 71 3.232 0.357 -6.403 1.00 0.26 N ATOM 1041 CA PRO A 71 2.294 1.137 -5.581 1.00 0.26 C ATOM 1042 C PRO A 71 1.122 1.645 -6.415 1.00 0.24 C ATOM 1043 O PRO A 71 0.046 1.896 -5.886 1.00 0.25 O ATOM 1044 CB PRO A 71 3.144 2.296 -5.066 1.00 0.30 C ATOM 1045 CG PRO A 71 4.523 1.747 -5.060 1.00 0.32 C ATOM 1046 CD PRO A 71 4.604 0.869 -6.270 1.00 0.29 C ATOM 0 HA PRO A 71 1.849 0.550 -4.778 1.00 0.26 H new ATOM 0 HB2 PRO A 71 3.064 3.170 -5.713 1.00 0.30 H new ATOM 0 HB3 PRO A 71 2.833 2.608 -4.069 1.00 0.30 H new ATOM 0 HG2 PRO A 71 5.264 2.545 -5.103 1.00 0.32 H new ATOM 0 HG3 PRO A 71 4.717 1.180 -4.149 1.00 0.32 H new ATOM 0 HD2 PRO A 71 4.913 1.428 -7.153 1.00 0.29 H new ATOM 0 HD3 PRO A 71 5.324 0.062 -6.135 1.00 0.29 H new ATOM 1054 N ARG A 72 1.365 1.802 -7.721 1.00 0.24 N ATOM 1055 CA ARG A 72 0.323 2.111 -8.714 1.00 0.27 C ATOM 1056 C ARG A 72 -0.842 1.122 -8.552 1.00 0.23 C ATOM 1057 O ARG A 72 -1.997 1.522 -8.392 1.00 0.27 O ATOM 1058 CB ARG A 72 0.920 1.975 -10.137 1.00 0.36 C ATOM 1059 CG ARG A 72 -0.057 2.222 -11.286 1.00 0.53 C ATOM 1060 CD ARG A 72 -0.514 3.669 -11.355 1.00 0.72 C ATOM 1061 NE ARG A 72 0.583 4.595 -11.680 1.00 0.79 N ATOM 1062 CZ ARG A 72 0.506 5.929 -11.606 1.00 1.57 C ATOM 1063 NH1 ARG A 72 -0.622 6.523 -11.204 1.00 2.55 N ATOM 1064 NH2 ARG A 72 1.550 6.665 -11.946 1.00 1.67 N ATOM 0 H ARG A 72 2.298 1.718 -8.125 1.00 0.24 H new ATOM 0 HA ARG A 72 -0.039 3.128 -8.564 1.00 0.27 H new ATOM 0 HB2 ARG A 72 1.750 2.675 -10.232 1.00 0.36 H new ATOM 0 HB3 ARG A 72 1.334 0.972 -10.244 1.00 0.36 H new ATOM 0 HG2 ARG A 72 0.418 1.948 -12.228 1.00 0.53 H new ATOM 0 HG3 ARG A 72 -0.926 1.575 -11.167 1.00 0.53 H new ATOM 0 HD2 ARG A 72 -1.298 3.763 -12.106 1.00 0.72 H new ATOM 0 HD3 ARG A 72 -0.953 3.953 -10.399 1.00 0.72 H new ATOM 0 HE ARG A 72 1.468 4.190 -11.984 1.00 0.79 H new ATOM 0 HH11 ARG A 72 -1.433 5.959 -10.951 1.00 2.55 H new ATOM 0 HH12 ARG A 72 -0.672 7.540 -11.151 1.00 2.55 H new ATOM 0 HH21 ARG A 72 2.409 6.216 -12.263 1.00 1.67 H new ATOM 0 HH22 ARG A 72 1.496 7.682 -11.891 1.00 1.67 H new ATOM 1078 N GLU A 73 -0.501 -0.159 -8.538 1.00 0.21 N ATOM 1079 CA GLU A 73 -1.466 -1.236 -8.388 1.00 0.24 C ATOM 1080 C GLU A 73 -2.081 -1.217 -7.004 1.00 0.21 C ATOM 1081 O GLU A 73 -3.272 -1.356 -6.864 1.00 0.24 O ATOM 1082 CB GLU A 73 -0.785 -2.574 -8.596 1.00 0.32 C ATOM 1083 CG GLU A 73 -0.216 -2.786 -9.970 1.00 0.44 C ATOM 1084 CD GLU A 73 0.685 -3.978 -10.009 1.00 1.27 C ATOM 1085 OE1 GLU A 73 0.216 -5.090 -10.239 1.00 1.49 O ATOM 1086 OE2 GLU A 73 1.898 -3.810 -9.787 1.00 2.08 O ATOM 0 H GLU A 73 0.462 -0.481 -8.631 1.00 0.21 H new ATOM 0 HA GLU A 73 -2.248 -1.093 -9.133 1.00 0.24 H new ATOM 0 HB2 GLU A 73 0.018 -2.674 -7.866 1.00 0.32 H new ATOM 0 HB3 GLU A 73 -1.504 -3.367 -8.390 1.00 0.32 H new ATOM 0 HG2 GLU A 73 -1.028 -2.918 -10.685 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.338 -1.899 -10.277 1.00 0.44 H new ATOM 1093 N LEU A 74 -1.248 -1.028 -5.986 1.00 0.19 N ATOM 1094 CA LEU A 74 -1.701 -1.041 -4.590 1.00 0.21 C ATOM 1095 C LEU A 74 -2.717 0.086 -4.341 1.00 0.19 C ATOM 1096 O LEU A 74 -3.753 -0.127 -3.693 1.00 0.20 O ATOM 1097 CB LEU A 74 -0.471 -0.954 -3.638 1.00 0.25 C ATOM 1098 CG LEU A 74 -0.665 -1.224 -2.109 1.00 0.33 C ATOM 1099 CD1 LEU A 74 -1.414 -0.112 -1.402 1.00 1.07 C ATOM 1100 CD2 LEU A 74 -1.361 -2.558 -1.874 1.00 0.88 C ATOM 0 H LEU A 74 -0.248 -0.863 -6.098 1.00 0.19 H new ATOM 0 HA LEU A 74 -2.215 -1.979 -4.381 1.00 0.21 H new ATOM 0 HB2 LEU A 74 0.276 -1.659 -4.003 1.00 0.25 H new ATOM 0 HB3 LEU A 74 -0.046 0.044 -3.743 1.00 0.25 H new ATOM 0 HG LEU A 74 0.335 -1.261 -1.678 1.00 0.33 H new ATOM 0 HD11 LEU A 74 -1.517 -0.357 -0.345 1.00 1.07 H new ATOM 0 HD12 LEU A 74 -0.862 0.822 -1.506 1.00 1.07 H new ATOM 0 HD13 LEU A 74 -2.403 0.000 -1.846 1.00 1.07 H new ATOM 0 HD21 LEU A 74 -1.483 -2.721 -0.803 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.340 -2.547 -2.354 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -0.759 -3.362 -2.297 1.00 0.88 H new ATOM 1112 N LEU A 75 -2.429 1.268 -4.872 1.00 0.19 N ATOM 1113 CA LEU A 75 -3.327 2.403 -4.746 1.00 0.21 C ATOM 1114 C LEU A 75 -4.640 2.089 -5.435 1.00 0.20 C ATOM 1115 O LEU A 75 -5.712 2.271 -4.853 1.00 0.24 O ATOM 1116 CB LEU A 75 -2.708 3.668 -5.355 1.00 0.24 C ATOM 1117 CG LEU A 75 -3.565 4.941 -5.269 1.00 0.29 C ATOM 1118 CD1 LEU A 75 -3.788 5.350 -3.821 1.00 0.32 C ATOM 1119 CD2 LEU A 75 -2.934 6.070 -6.063 1.00 0.37 C ATOM 0 H LEU A 75 -1.576 1.463 -5.396 1.00 0.19 H new ATOM 0 HA LEU A 75 -3.502 2.588 -3.686 1.00 0.21 H new ATOM 0 HB2 LEU A 75 -1.757 3.859 -4.859 1.00 0.24 H new ATOM 0 HB3 LEU A 75 -2.486 3.472 -6.404 1.00 0.24 H new ATOM 0 HG LEU A 75 -4.539 4.724 -5.708 1.00 0.29 H new ATOM 0 HD11 LEU A 75 -4.397 6.253 -3.788 1.00 0.32 H new ATOM 0 HD12 LEU A 75 -4.300 4.547 -3.291 1.00 0.32 H new ATOM 0 HD13 LEU A 75 -2.826 5.543 -3.345 1.00 0.32 H new ATOM 0 HD21 LEU A 75 -3.558 6.961 -5.988 1.00 0.37 H new ATOM 0 HD22 LEU A 75 -1.943 6.286 -5.664 1.00 0.37 H new ATOM 0 HD23 LEU A 75 -2.847 5.775 -7.109 1.00 0.37 H new ATOM 1131 N ASP A 76 -4.534 1.573 -6.651 1.00 0.21 N ATOM 1132 CA ASP A 76 -5.689 1.200 -7.463 1.00 0.25 C ATOM 1133 C ASP A 76 -6.516 0.139 -6.758 1.00 0.23 C ATOM 1134 O ASP A 76 -7.747 0.238 -6.692 1.00 0.25 O ATOM 1135 CB ASP A 76 -5.231 0.694 -8.832 1.00 0.34 C ATOM 1136 CG ASP A 76 -6.379 0.276 -9.713 1.00 0.65 C ATOM 1137 OD1 ASP A 76 -7.098 1.156 -10.227 1.00 0.72 O ATOM 1138 OD2 ASP A 76 -6.569 -0.939 -9.940 1.00 1.07 O ATOM 0 H ASP A 76 -3.639 1.399 -7.107 1.00 0.21 H new ATOM 0 HA ASP A 76 -6.312 2.083 -7.606 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.662 1.477 -9.332 1.00 0.34 H new ATOM 0 HB3 ASP A 76 -4.557 -0.152 -8.695 1.00 0.34 H new ATOM 1143 N LEU A 77 -5.824 -0.849 -6.218 1.00 0.21 N ATOM 1144 CA LEU A 77 -6.403 -1.936 -5.441 1.00 0.23 C ATOM 1145 C LEU A 77 -7.238 -1.396 -4.298 1.00 0.26 C ATOM 1146 O LEU A 77 -8.441 -1.667 -4.216 1.00 0.31 O ATOM 1147 CB LEU A 77 -5.273 -2.836 -4.894 1.00 0.23 C ATOM 1148 CG LEU A 77 -5.672 -3.958 -3.923 1.00 0.30 C ATOM 1149 CD1 LEU A 77 -6.623 -4.937 -4.576 1.00 0.37 C ATOM 1150 CD2 LEU A 77 -4.435 -4.678 -3.413 1.00 0.32 C ATOM 0 H LEU A 77 -4.811 -0.921 -6.310 1.00 0.21 H new ATOM 0 HA LEU A 77 -7.054 -2.522 -6.089 1.00 0.23 H new ATOM 0 HB2 LEU A 77 -4.763 -3.291 -5.743 1.00 0.23 H new ATOM 0 HB3 LEU A 77 -4.547 -2.197 -4.391 1.00 0.23 H new ATOM 0 HG LEU A 77 -6.189 -3.504 -3.078 1.00 0.30 H new ATOM 0 HD11 LEU A 77 -6.886 -5.719 -3.863 1.00 0.37 H new ATOM 0 HD12 LEU A 77 -7.526 -4.413 -4.890 1.00 0.37 H new ATOM 0 HD13 LEU A 77 -6.143 -5.386 -5.446 1.00 0.37 H new ATOM 0 HD21 LEU A 77 -4.732 -5.470 -2.726 1.00 0.32 H new ATOM 0 HD22 LEU A 77 -3.893 -5.111 -4.254 1.00 0.32 H new ATOM 0 HD23 LEU A 77 -3.790 -3.970 -2.893 1.00 0.32 H new ATOM 1162 N ILE A 78 -6.620 -0.598 -3.440 1.00 0.26 N ATOM 1163 CA ILE A 78 -7.326 -0.073 -2.298 1.00 0.29 C ATOM 1164 C ILE A 78 -8.414 0.893 -2.714 1.00 0.29 C ATOM 1165 O ILE A 78 -9.501 0.823 -2.199 1.00 0.37 O ATOM 1166 CB ILE A 78 -6.397 0.540 -1.209 1.00 0.31 C ATOM 1167 CG1 ILE A 78 -5.434 -0.547 -0.708 1.00 0.31 C ATOM 1168 CG2 ILE A 78 -7.225 1.119 -0.047 1.00 0.35 C ATOM 1169 CD1 ILE A 78 -4.658 -0.196 0.537 1.00 0.34 C ATOM 0 H ILE A 78 -5.645 -0.307 -3.517 1.00 0.26 H new ATOM 0 HA ILE A 78 -7.799 -0.933 -1.824 1.00 0.29 H new ATOM 0 HB ILE A 78 -5.823 1.360 -1.640 1.00 0.31 H new ATOM 0 HG12 ILE A 78 -6.005 -1.455 -0.516 1.00 0.31 H new ATOM 0 HG13 ILE A 78 -4.726 -0.778 -1.504 1.00 0.31 H new ATOM 0 HG21 ILE A 78 -6.555 1.542 0.702 1.00 0.35 H new ATOM 0 HG22 ILE A 78 -7.886 1.899 -0.425 1.00 0.35 H new ATOM 0 HG23 ILE A 78 -7.821 0.326 0.405 1.00 0.35 H new ATOM 0 HD11 ILE A 78 -4.008 -1.028 0.807 1.00 0.34 H new ATOM 0 HD12 ILE A 78 -4.053 0.691 0.351 1.00 0.34 H new ATOM 0 HD13 ILE A 78 -5.352 0.003 1.354 1.00 0.34 H new ATOM 1181 N ASN A 79 -8.139 1.755 -3.689 1.00 0.27 N ATOM 1182 CA ASN A 79 -9.168 2.702 -4.169 1.00 0.32 C ATOM 1183 C ASN A 79 -10.376 1.966 -4.705 1.00 0.31 C ATOM 1184 O ASN A 79 -11.504 2.338 -4.421 1.00 0.37 O ATOM 1185 CB ASN A 79 -8.640 3.693 -5.224 1.00 0.44 C ATOM 1186 CG ASN A 79 -7.842 4.865 -4.652 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -7.133 4.658 -3.569 1.00 1.53 O flip ATOM 1188 ND2 ASN A 79 -7.856 5.955 -5.203 1.00 0.89 N flip ATOM 0 H ASN A 79 -7.237 1.826 -4.160 1.00 0.27 H new ATOM 0 HA ASN A 79 -9.460 3.291 -3.300 1.00 0.32 H new ATOM 0 HB2 ASN A 79 -8.010 3.151 -5.929 1.00 0.44 H new ATOM 0 HB3 ASN A 79 -9.485 4.087 -5.789 1.00 0.44 H new ATOM 0 HD21 ASN A 79 -8.415 6.094 -6.045 1.00 0.89 H new ATOM 0 HD22 ASN A 79 -7.309 6.726 -4.821 1.00 0.89 H new ATOM 1195 N GLY A 80 -10.124 0.884 -5.416 1.00 0.32 N ATOM 1196 CA GLY A 80 -11.196 0.078 -5.959 1.00 0.39 C ATOM 1197 C GLY A 80 -12.001 -0.586 -4.862 1.00 0.42 C ATOM 1198 O GLY A 80 -13.222 -0.440 -4.806 1.00 0.47 O ATOM 0 H GLY A 80 -9.186 0.544 -5.630 1.00 0.32 H new ATOM 0 HA2 GLY A 80 -11.852 0.703 -6.565 1.00 0.39 H new ATOM 0 HA3 GLY A 80 -10.781 -0.684 -6.619 1.00 0.39 H new ATOM 1202 N ALA A 81 -11.301 -1.263 -3.954 1.00 0.44 N ATOM 1203 CA ALA A 81 -11.926 -1.969 -2.834 1.00 0.51 C ATOM 1204 C ALA A 81 -12.680 -1.009 -1.913 1.00 0.52 C ATOM 1205 O ALA A 81 -13.741 -1.334 -1.385 1.00 0.65 O ATOM 1206 CB ALA A 81 -10.877 -2.745 -2.048 1.00 0.56 C ATOM 0 H ALA A 81 -10.284 -1.338 -3.973 1.00 0.44 H new ATOM 0 HA ALA A 81 -12.652 -2.670 -3.246 1.00 0.51 H new ATOM 0 HB1 ALA A 81 -11.355 -3.265 -1.218 1.00 0.56 H new ATOM 0 HB2 ALA A 81 -10.396 -3.472 -2.703 1.00 0.56 H new ATOM 0 HB3 ALA A 81 -10.128 -2.054 -1.660 1.00 0.56 H new ATOM 1212 N LEU A 82 -12.133 0.166 -1.756 1.00 0.46 N ATOM 1213 CA LEU A 82 -12.690 1.199 -0.907 1.00 0.54 C ATOM 1214 C LEU A 82 -13.917 1.849 -1.561 1.00 0.62 C ATOM 1215 O LEU A 82 -14.876 2.217 -0.872 1.00 0.84 O ATOM 1216 CB LEU A 82 -11.579 2.212 -0.587 1.00 0.55 C ATOM 1217 CG LEU A 82 -11.882 3.396 0.320 1.00 0.58 C ATOM 1218 CD1 LEU A 82 -12.536 2.939 1.610 1.00 1.24 C ATOM 1219 CD2 LEU A 82 -10.573 4.109 0.633 1.00 1.03 C ATOM 0 H LEU A 82 -11.269 0.444 -2.222 1.00 0.46 H new ATOM 0 HA LEU A 82 -13.048 0.769 0.028 1.00 0.54 H new ATOM 0 HB2 LEU A 82 -10.753 1.660 -0.138 1.00 0.55 H new ATOM 0 HB3 LEU A 82 -11.218 2.611 -1.535 1.00 0.55 H new ATOM 0 HG LEU A 82 -12.573 4.069 -0.187 1.00 0.58 H new ATOM 0 HD11 LEU A 82 -12.742 3.804 2.240 1.00 1.24 H new ATOM 0 HD12 LEU A 82 -13.470 2.425 1.382 1.00 1.24 H new ATOM 0 HD13 LEU A 82 -11.867 2.258 2.136 1.00 1.24 H new ATOM 0 HD21 LEU A 82 -10.770 4.962 1.283 1.00 1.03 H new ATOM 0 HD22 LEU A 82 -9.894 3.419 1.135 1.00 1.03 H new ATOM 0 HD23 LEU A 82 -10.117 4.457 -0.294 1.00 1.03 H new ATOM 1231 N ALA A 83 -13.904 1.945 -2.886 1.00 0.53 N ATOM 1232 CA ALA A 83 -15.033 2.491 -3.622 1.00 0.66 C ATOM 1233 C ALA A 83 -16.176 1.490 -3.639 1.00 0.86 C ATOM 1234 O ALA A 83 -17.338 1.850 -3.469 1.00 1.05 O ATOM 1235 CB ALA A 83 -14.632 2.866 -5.041 1.00 0.64 C ATOM 0 H ALA A 83 -13.122 1.651 -3.471 1.00 0.53 H new ATOM 0 HA ALA A 83 -15.365 3.399 -3.118 1.00 0.66 H new ATOM 0 HB1 ALA A 83 -15.496 3.271 -5.568 1.00 0.64 H new ATOM 0 HB2 ALA A 83 -13.841 3.616 -5.010 1.00 0.64 H new ATOM 0 HB3 ALA A 83 -14.271 1.980 -5.563 1.00 0.64 H new ATOM 1241 N GLU A 84 -15.842 0.211 -3.784 1.00 0.92 N ATOM 1242 CA GLU A 84 -16.855 -0.843 -3.803 1.00 1.18 C ATOM 1243 C GLU A 84 -17.313 -1.184 -2.375 1.00 1.28 C ATOM 1244 O GLU A 84 -18.124 -2.076 -2.164 1.00 1.63 O ATOM 1245 CB GLU A 84 -16.337 -2.111 -4.512 1.00 1.30 C ATOM 1246 CG GLU A 84 -15.224 -2.828 -3.783 1.00 1.61 C ATOM 1247 CD GLU A 84 -14.777 -4.089 -4.467 1.00 2.08 C ATOM 1248 OE1 GLU A 84 -15.557 -5.061 -4.522 1.00 2.42 O ATOM 1249 OE2 GLU A 84 -13.615 -4.162 -4.919 1.00 2.66 O ATOM 0 H GLU A 84 -14.883 -0.121 -3.890 1.00 0.92 H new ATOM 0 HA GLU A 84 -17.709 -0.466 -4.366 1.00 1.18 H new ATOM 0 HB2 GLU A 84 -17.169 -2.802 -4.647 1.00 1.30 H new ATOM 0 HB3 GLU A 84 -15.985 -1.837 -5.507 1.00 1.30 H new ATOM 0 HG2 GLU A 84 -14.372 -2.155 -3.685 1.00 1.61 H new ATOM 0 HG3 GLU A 84 -15.558 -3.070 -2.774 1.00 1.61 H new ATOM 1256 N ALA A 85 -16.778 -0.471 -1.405 1.00 1.13 N ATOM 1257 CA ALA A 85 -17.129 -0.677 -0.017 1.00 1.33 C ATOM 1258 C ALA A 85 -18.115 0.382 0.441 1.00 1.71 C ATOM 1259 O ALA A 85 -18.461 0.452 1.621 1.00 2.30 O ATOM 1260 CB ALA A 85 -15.885 -0.655 0.854 1.00 1.30 C ATOM 0 H ALA A 85 -16.089 0.266 -1.557 1.00 1.13 H new ATOM 0 HA ALA A 85 -17.601 -1.655 0.080 1.00 1.33 H new ATOM 0 HB1 ALA A 85 -16.167 -0.811 1.895 1.00 1.30 H new ATOM 0 HB2 ALA A 85 -15.206 -1.447 0.539 1.00 1.30 H new ATOM 0 HB3 ALA A 85 -15.388 0.310 0.754 1.00 1.30 H new ATOM 1266 N ALA A 86 -18.554 1.202 -0.492 1.00 2.12 N ATOM 1267 CA ALA A 86 -19.509 2.237 -0.210 1.00 2.78 C ATOM 1268 C ALA A 86 -20.575 2.219 -1.287 1.00 3.16 C ATOM 1269 O ALA A 86 -21.490 1.391 -1.202 1.00 3.59 O ATOM 1270 CB ALA A 86 -18.819 3.597 -0.138 1.00 3.57 C ATOM 1271 OXT ALA A 86 -20.485 2.995 -2.259 1.00 3.56 O ATOM 0 H ALA A 86 -18.254 1.164 -1.466 1.00 2.12 H new ATOM 0 HA ALA A 86 -19.975 2.059 0.759 1.00 2.78 H new ATOM 0 HB1 ALA A 86 -19.558 4.369 0.076 1.00 3.57 H new ATOM 0 HB2 ALA A 86 -18.069 3.583 0.653 1.00 3.57 H new ATOM 0 HB3 ALA A 86 -18.337 3.811 -1.092 1.00 3.57 H new TER 1277 ALA A 86 HETATM 1278 P24 SXD A 87 4.603 -13.229 -0.758 1.00 0.90 P HETATM 1279 O26 SXD A 87 5.599 -14.179 -0.043 1.00 1.54 O HETATM 1280 O23 SXD A 87 4.609 -13.216 -2.308 1.00 1.52 O HETATM 1281 O27 SXD A 87 3.164 -13.579 -0.285 1.00 1.03 O HETATM 1282 C28 SXD A 87 2.872 -13.549 1.160 1.00 0.94 C HETATM 1283 C29 SXD A 87 1.367 -13.748 1.461 1.00 1.31 C HETATM 1284 C30 SXD A 87 1.213 -13.635 2.967 1.00 1.48 C HETATM 1285 C31 SXD A 87 0.566 -12.628 0.788 1.00 1.80 C HETATM 1286 C32 SXD A 87 0.862 -15.170 0.903 1.00 2.11 C HETATM 1287 O33 SXD A 87 0.694 -15.089 -0.515 1.00 2.59 O HETATM 1288 C34 SXD A 87 -0.531 -15.550 1.418 1.00 2.68 C HETATM 1289 O35 SXD A 87 -1.519 -15.379 0.679 1.00 3.26 O HETATM 1290 N36 SXD A 87 -0.619 -16.087 2.628 1.00 2.90 N HETATM 1291 C37 SXD A 87 -1.880 -16.521 3.245 1.00 3.68 C HETATM 1292 C38 SXD A 87 -1.749 -17.815 4.070 1.00 4.14 C HETATM 1293 C39 SXD A 87 -1.095 -17.655 5.457 1.00 4.26 C HETATM 1294 O40 SXD A 87 -0.728 -18.648 6.110 1.00 4.93 O HETATM 1295 N41 SXD A 87 -0.952 -16.419 5.901 1.00 4.07 N HETATM 1296 C42 SXD A 87 -0.358 -16.079 7.187 1.00 4.66 C HETATM 1297 C43 SXD A 87 0.253 -14.708 7.135 1.00 4.86 C HETATM 1298 S1 SXD A 87 -0.900 -13.493 6.469 1.00 5.53 S HETATM 1299 C1 SXD A 87 0.123 -11.999 6.532 1.00 6.36 C HETATM 1300 C2 SXD A 87 0.581 -11.596 7.939 1.00 6.96 C HETATM 1301 C3 SXD A 87 -0.464 -10.873 8.792 1.00 7.66 C HETATM 1302 O3 SXD A 87 -0.147 -9.838 9.419 1.00 8.05 O HETATM 1303 C4 SXD A 87 -1.880 -11.436 8.857 1.00 8.24 C HETATM 1304 C5 SXD A 87 -2.234 -12.171 10.139 1.00 8.87 C HETATM 1305 O5 SXD A 87 -2.436 -11.562 11.211 1.00 9.15 O HETATM 1306 C6 SXD A 87 -2.335 -13.681 10.078 1.00 9.45 C HETATM 0 HO33 SXD A 87 1.450 -14.603 -0.907 1.00 2.59 H new HETATM 0 HN41 SXD A 87 -1.277 -15.656 5.307 1.00 4.07 H new HETATM 0 HN36 SXD A 87 0.241 -16.206 3.163 1.00 2.90 H new HETATM 0 H43A SXD A 87 0.561 -14.408 8.137 1.00 4.86 H new HETATM 0 H42A SXD A 87 -1.118 -16.116 7.967 1.00 4.66 H new HETATM 0 H38A SXD A 87 -2.743 -18.242 4.203 1.00 4.14 H new HETATM 0 H37A SXD A 87 -2.252 -15.725 3.890 1.00 3.68 H new HETATM 0 H31B SXD A 87 0.892 -11.663 1.177 1.00 1.80 H new HETATM 0 H31A SXD A 87 0.731 -12.660 -0.289 1.00 1.80 H new HETATM 0 H30B SXD A 87 1.813 -14.404 3.453 1.00 1.48 H new HETATM 0 H30A SXD A 87 1.550 -12.651 3.294 1.00 1.48 H new HETATM 0 H28A SXD A 87 3.446 -14.329 1.660 1.00 0.94 H new HETATM 0 H6B SXD A 87 -3.106 -13.965 9.362 1.00 9.45 H new HETATM 0 H6A SXD A 87 -1.378 -14.097 9.764 1.00 9.45 H new HETATM 0 H6 SXD A 87 -2.594 -14.068 11.063 1.00 9.45 H new HETATM 0 H4A SXD A 87 -2.585 -10.616 8.723 1.00 8.24 H new HETATM 0 H43 SXD A 87 1.152 -14.733 6.519 1.00 4.86 H new HETATM 0 H42 SXD A 87 0.403 -16.814 7.449 1.00 4.66 H new HETATM 0 H4 SXD A 87 -2.020 -12.117 8.018 1.00 8.24 H new HETATM 0 H38 SXD A 87 -1.167 -18.535 3.494 1.00 4.14 H new HETATM 0 H37 SXD A 87 -2.624 -16.672 2.463 1.00 3.68 H new HETATM 0 H32 SXD A 87 1.608 -15.896 1.226 1.00 2.11 H new HETATM 0 H31 SXD A 87 -0.495 -12.763 0.997 1.00 1.80 H new HETATM 0 H30 SXD A 87 0.165 -13.768 3.237 1.00 1.48 H new HETATM 0 H2A SXD A 87 0.899 -12.494 8.469 1.00 6.96 H new HETATM 0 H28 SXD A 87 3.200 -12.596 1.575 1.00 0.94 H new HETATM 0 H2 SXD A 87 1.457 -10.953 7.847 1.00 6.96 H new HETATM 0 H1A SXD A 87 1.003 -12.151 5.908 1.00 6.36 H new HETATM 0 H1 SXD A 87 -0.438 -11.172 6.096 1.00 6.36 H new