USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 309 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 Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.0189 K(o=-0.019,f=-0.88) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -9:sc= 0.951 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 6 -28.942 7.146 0.466 1.00 0.51 N ATOM 53 CA VAL A 6 -28.604 5.989 -0.348 1.00 0.33 C ATOM 54 C VAL A 6 -27.201 6.111 -0.927 1.00 0.26 C ATOM 55 O VAL A 6 -26.431 5.152 -0.930 1.00 0.27 O ATOM 56 CB VAL A 6 -29.604 5.816 -1.501 1.00 0.44 C ATOM 57 CG1 VAL A 6 -29.664 7.070 -2.352 1.00 0.98 C ATOM 58 CG2 VAL A 6 -29.240 4.607 -2.341 1.00 1.25 C ATOM 0 HA VAL A 6 -28.647 5.117 0.305 1.00 0.33 H new ATOM 0 HB VAL A 6 -30.595 5.651 -1.077 1.00 0.44 H new ATOM 0 HG11 VAL A 6 -30.378 6.926 -3.163 1.00 0.98 H new ATOM 0 HG12 VAL A 6 -29.979 7.913 -1.737 1.00 0.98 H new ATOM 0 HG13 VAL A 6 -28.678 7.274 -2.769 1.00 0.98 H new ATOM 0 HG21 VAL A 6 -29.959 4.499 -3.153 1.00 1.25 H new ATOM 0 HG22 VAL A 6 -28.241 4.740 -2.756 1.00 1.25 H new ATOM 0 HG23 VAL A 6 -29.259 3.712 -1.718 1.00 1.25 H new ATOM 68 N PHE A 7 -26.888 7.300 -1.418 1.00 0.25 N ATOM 69 CA PHE A 7 -25.583 7.572 -2.015 1.00 0.22 C ATOM 70 C PHE A 7 -24.458 7.281 -1.029 1.00 0.17 C ATOM 71 O PHE A 7 -23.438 6.706 -1.401 1.00 0.19 O ATOM 72 CB PHE A 7 -25.508 9.024 -2.486 1.00 0.28 C ATOM 73 CG PHE A 7 -24.324 9.312 -3.364 1.00 0.66 C ATOM 74 CD1 PHE A 7 -23.080 9.557 -2.811 1.00 0.65 C ATOM 75 CD2 PHE A 7 -24.458 9.337 -4.742 1.00 1.15 C ATOM 76 CE1 PHE A 7 -21.989 9.823 -3.616 1.00 1.10 C ATOM 77 CE2 PHE A 7 -23.372 9.602 -5.553 1.00 1.61 C ATOM 78 CZ PHE A 7 -22.135 9.846 -4.989 1.00 1.59 C ATOM 0 H PHE A 7 -27.522 8.099 -1.416 1.00 0.25 H new ATOM 0 HA PHE A 7 -25.461 6.913 -2.875 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -26.421 9.268 -3.030 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -25.471 9.678 -1.615 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -22.960 9.540 -1.738 1.00 0.65 H new ATOM 0 HD2 PHE A 7 -25.423 9.147 -5.188 1.00 1.15 H new ATOM 0 HE1 PHE A 7 -21.023 10.013 -3.172 1.00 1.10 H new ATOM 0 HE2 PHE A 7 -23.490 9.618 -6.626 1.00 1.61 H new ATOM 0 HZ PHE A 7 -21.284 10.054 -5.620 1.00 1.59 H new ATOM 88 N THR A 8 -24.632 7.694 0.222 1.00 0.16 N ATOM 89 CA THR A 8 -23.616 7.440 1.238 1.00 0.16 C ATOM 90 C THR A 8 -23.501 5.942 1.494 1.00 0.14 C ATOM 91 O THR A 8 -22.436 5.448 1.847 1.00 0.17 O ATOM 92 CB THR A 8 -23.910 8.163 2.561 1.00 0.24 C ATOM 93 OG1 THR A 8 -24.048 9.570 2.336 1.00 0.38 O ATOM 94 CG2 THR A 8 -22.800 7.920 3.574 1.00 0.30 C ATOM 0 H THR A 8 -25.454 8.199 0.554 1.00 0.16 H new ATOM 0 HA THR A 8 -22.675 7.832 0.852 1.00 0.16 H new ATOM 0 HB THR A 8 -24.842 7.764 2.960 1.00 0.24 H new ATOM 0 HG1 THR A 8 -24.237 10.020 3.186 1.00 0.38 H new ATOM 0 HG21 THR A 8 -23.033 8.443 4.502 1.00 0.30 H new ATOM 0 HG22 THR A 8 -22.715 6.851 3.771 1.00 0.30 H new ATOM 0 HG23 THR A 8 -21.856 8.291 3.175 1.00 0.30 H new ATOM 102 N ASP A 9 -24.619 5.231 1.337 1.00 0.16 N ATOM 103 CA ASP A 9 -24.638 3.784 1.511 1.00 0.20 C ATOM 104 C ASP A 9 -23.826 3.171 0.398 1.00 0.18 C ATOM 105 O ASP A 9 -23.120 2.185 0.583 1.00 0.22 O ATOM 106 CB ASP A 9 -26.068 3.251 1.484 1.00 0.29 C ATOM 107 CG ASP A 9 -26.419 2.474 2.737 1.00 1.38 C ATOM 108 OD1 ASP A 9 -26.835 3.106 3.731 1.00 2.18 O ATOM 109 OD2 ASP A 9 -26.284 1.233 2.722 1.00 1.56 O ATOM 0 H ASP A 9 -25.521 5.637 1.090 1.00 0.16 H new ATOM 0 HA ASP A 9 -24.212 3.522 2.479 1.00 0.20 H new ATOM 0 HB2 ASP A 9 -26.761 4.084 1.370 1.00 0.29 H new ATOM 0 HB3 ASP A 9 -26.197 2.608 0.613 1.00 0.29 H new ATOM 114 N ILE A 10 -23.966 3.772 -0.774 1.00 0.17 N ATOM 115 CA ILE A 10 -23.225 3.367 -1.945 1.00 0.19 C ATOM 116 C ILE A 10 -21.751 3.602 -1.674 1.00 0.14 C ATOM 117 O ILE A 10 -20.888 2.808 -2.042 1.00 0.21 O ATOM 118 CB ILE A 10 -23.683 4.199 -3.152 1.00 0.23 C ATOM 119 CG1 ILE A 10 -25.104 3.799 -3.539 1.00 0.28 C ATOM 120 CG2 ILE A 10 -22.728 4.049 -4.324 1.00 0.29 C ATOM 121 CD1 ILE A 10 -25.694 4.641 -4.647 1.00 0.33 C ATOM 0 H ILE A 10 -24.600 4.555 -0.934 1.00 0.17 H new ATOM 0 HA ILE A 10 -23.398 2.313 -2.165 1.00 0.19 H new ATOM 0 HB ILE A 10 -23.678 5.253 -2.873 1.00 0.23 H new ATOM 0 HG12 ILE A 10 -25.106 2.754 -3.849 1.00 0.28 H new ATOM 0 HG13 ILE A 10 -25.744 3.872 -2.660 1.00 0.28 H new ATOM 0 HG21 ILE A 10 -23.082 4.651 -5.161 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -21.734 4.386 -4.029 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -22.682 3.002 -4.624 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -26.705 4.297 -4.866 1.00 0.33 H new ATOM 0 HD12 ILE A 10 -25.726 5.684 -4.333 1.00 0.33 H new ATOM 0 HD13 ILE A 10 -25.077 4.549 -5.541 1.00 0.33 H new ATOM 133 N LEU A 11 -21.498 4.727 -1.023 1.00 0.08 N ATOM 134 CA LEU A 11 -20.160 5.126 -0.625 1.00 0.12 C ATOM 135 C LEU A 11 -19.639 4.181 0.439 1.00 0.12 C ATOM 136 O LEU A 11 -18.460 3.834 0.468 1.00 0.16 O ATOM 137 CB LEU A 11 -20.194 6.558 -0.087 1.00 0.15 C ATOM 138 CG LEU A 11 -20.264 7.653 -1.154 1.00 0.93 C ATOM 139 CD1 LEU A 11 -20.448 9.015 -0.504 1.00 1.36 C ATOM 140 CD2 LEU A 11 -19.013 7.639 -2.019 1.00 1.40 C ATOM 0 H LEU A 11 -22.222 5.393 -0.755 1.00 0.08 H new ATOM 0 HA LEU A 11 -19.496 5.085 -1.488 1.00 0.12 H new ATOM 0 HB2 LEU A 11 -21.055 6.661 0.573 1.00 0.15 H new ATOM 0 HB3 LEU A 11 -19.304 6.722 0.521 1.00 0.15 H new ATOM 0 HG LEU A 11 -21.124 7.456 -1.794 1.00 0.93 H new ATOM 0 HD11 LEU A 11 -20.496 9.783 -1.276 1.00 1.36 H new ATOM 0 HD12 LEU A 11 -21.373 9.021 0.072 1.00 1.36 H new ATOM 0 HD13 LEU A 11 -19.607 9.219 0.159 1.00 1.36 H new ATOM 0 HD21 LEU A 11 -19.082 8.425 -2.771 1.00 1.40 H new ATOM 0 HD22 LEU A 11 -18.137 7.811 -1.394 1.00 1.40 H new ATOM 0 HD23 LEU A 11 -18.923 6.671 -2.512 1.00 1.40 H new ATOM 152 N ALA A 12 -20.543 3.785 1.319 1.00 0.11 N ATOM 153 CA ALA A 12 -20.222 2.876 2.406 1.00 0.14 C ATOM 154 C ALA A 12 -19.865 1.511 1.853 1.00 0.12 C ATOM 155 O ALA A 12 -18.881 0.895 2.258 1.00 0.14 O ATOM 156 CB ALA A 12 -21.394 2.778 3.371 1.00 0.17 C ATOM 0 H ALA A 12 -21.518 4.084 1.300 1.00 0.11 H new ATOM 0 HA ALA A 12 -19.361 3.263 2.951 1.00 0.14 H new ATOM 0 HB1 ALA A 12 -21.142 2.094 4.181 1.00 0.17 H new ATOM 0 HB2 ALA A 12 -21.610 3.764 3.782 1.00 0.17 H new ATOM 0 HB3 ALA A 12 -22.271 2.406 2.842 1.00 0.17 H new ATOM 162 N ALA A 13 -20.687 1.049 0.921 1.00 0.16 N ATOM 163 CA ALA A 13 -20.480 -0.234 0.281 1.00 0.18 C ATOM 164 C ALA A 13 -19.182 -0.221 -0.507 1.00 0.14 C ATOM 165 O ALA A 13 -18.319 -1.059 -0.287 1.00 0.14 O ATOM 166 CB ALA A 13 -21.663 -0.566 -0.614 1.00 0.24 C ATOM 0 H ALA A 13 -21.510 1.553 0.592 1.00 0.16 H new ATOM 0 HA ALA A 13 -20.404 -1.009 1.044 1.00 0.18 H new ATOM 0 HB1 ALA A 13 -21.499 -1.532 -1.091 1.00 0.24 H new ATOM 0 HB2 ALA A 13 -22.572 -0.607 -0.015 1.00 0.24 H new ATOM 0 HB3 ALA A 13 -21.767 0.203 -1.379 1.00 0.24 H new ATOM 172 N ALA A 14 -19.050 0.740 -1.423 1.00 0.15 N ATOM 173 CA ALA A 14 -17.842 0.872 -2.231 1.00 0.17 C ATOM 174 C ALA A 14 -16.621 0.992 -1.340 1.00 0.17 C ATOM 175 O ALA A 14 -15.603 0.361 -1.585 1.00 0.21 O ATOM 176 CB ALA A 14 -17.922 2.081 -3.140 1.00 0.21 C ATOM 0 H ALA A 14 -19.767 1.438 -1.622 1.00 0.15 H new ATOM 0 HA ALA A 14 -17.756 -0.023 -2.847 1.00 0.17 H new ATOM 0 HB1 ALA A 14 -17.008 2.154 -3.730 1.00 0.21 H new ATOM 0 HB2 ALA A 14 -18.778 1.978 -3.808 1.00 0.21 H new ATOM 0 HB3 ALA A 14 -18.038 2.982 -2.538 1.00 0.21 H new ATOM 182 N GLY A 15 -16.724 1.828 -0.316 1.00 0.16 N ATOM 183 CA GLY A 15 -15.622 1.992 0.600 1.00 0.17 C ATOM 184 C GLY A 15 -15.265 0.667 1.216 1.00 0.16 C ATOM 185 O GLY A 15 -14.095 0.336 1.364 1.00 0.17 O ATOM 0 H GLY A 15 -17.548 2.391 -0.107 1.00 0.16 H new ATOM 0 HA2 GLY A 15 -14.760 2.403 0.075 1.00 0.17 H new ATOM 0 HA3 GLY A 15 -15.889 2.705 1.380 1.00 0.17 H new ATOM 189 N ARG A 16 -16.301 -0.089 1.568 1.00 0.19 N ATOM 190 CA ARG A 16 -16.150 -1.408 2.146 1.00 0.21 C ATOM 191 C ARG A 16 -15.651 -2.390 1.096 1.00 0.18 C ATOM 192 O ARG A 16 -14.902 -3.312 1.400 1.00 0.18 O ATOM 193 CB ARG A 16 -17.492 -1.876 2.698 1.00 0.31 C ATOM 194 CG ARG A 16 -17.821 -1.319 4.068 1.00 1.05 C ATOM 195 CD ARG A 16 -17.196 -2.149 5.170 1.00 1.55 C ATOM 196 NE ARG A 16 -16.802 -1.323 6.301 1.00 2.69 N ATOM 197 CZ ARG A 16 -16.874 -1.719 7.569 1.00 3.47 C ATOM 198 NH1 ARG A 16 -17.322 -2.932 7.866 1.00 3.40 N ATOM 199 NH2 ARG A 16 -16.497 -0.901 8.543 1.00 4.53 N ATOM 0 H ARG A 16 -17.272 0.204 1.457 1.00 0.19 H new ATOM 0 HA ARG A 16 -15.420 -1.362 2.954 1.00 0.21 H new ATOM 0 HB2 ARG A 16 -18.280 -1.589 2.001 1.00 0.31 H new ATOM 0 HB3 ARG A 16 -17.493 -2.965 2.750 1.00 0.31 H new ATOM 0 HG2 ARG A 16 -17.465 -0.291 4.139 1.00 1.05 H new ATOM 0 HG3 ARG A 16 -18.903 -1.292 4.201 1.00 1.05 H new ATOM 0 HD2 ARG A 16 -17.904 -2.908 5.502 1.00 1.55 H new ATOM 0 HD3 ARG A 16 -16.324 -2.675 4.781 1.00 1.55 H new ATOM 0 HE ARG A 16 -16.450 -0.385 6.110 1.00 2.69 H new ATOM 0 HH11 ARG A 16 -17.613 -3.565 7.121 1.00 3.40 H new ATOM 0 HH12 ARG A 16 -17.376 -3.232 8.840 1.00 3.40 H new ATOM 0 HH21 ARG A 16 -16.152 0.032 8.320 1.00 4.53 H new ATOM 0 HH22 ARG A 16 -16.553 -1.206 9.515 1.00 4.53 H new ATOM 213 N ILE A 17 -16.076 -2.176 -0.147 1.00 0.17 N ATOM 214 CA ILE A 17 -15.681 -3.034 -1.245 1.00 0.18 C ATOM 215 C ILE A 17 -14.209 -2.840 -1.467 1.00 0.15 C ATOM 216 O ILE A 17 -13.397 -3.743 -1.315 1.00 0.15 O ATOM 217 CB ILE A 17 -16.443 -2.671 -2.537 1.00 0.21 C ATOM 218 CG1 ILE A 17 -17.903 -3.114 -2.419 1.00 0.23 C ATOM 219 CG2 ILE A 17 -15.762 -3.280 -3.753 1.00 0.23 C ATOM 220 CD1 ILE A 17 -18.593 -3.386 -3.742 1.00 0.28 C ATOM 0 H ILE A 17 -16.696 -1.411 -0.413 1.00 0.17 H new ATOM 0 HA ILE A 17 -15.913 -4.070 -0.999 1.00 0.18 H new ATOM 0 HB ILE A 17 -16.428 -1.589 -2.671 1.00 0.21 H new ATOM 0 HG12 ILE A 17 -17.946 -4.017 -1.810 1.00 0.23 H new ATOM 0 HG13 ILE A 17 -18.460 -2.343 -1.886 1.00 0.23 H new ATOM 0 HG21 ILE A 17 -16.316 -3.012 -4.653 1.00 0.23 H new ATOM 0 HG22 ILE A 17 -14.743 -2.901 -3.827 1.00 0.23 H new ATOM 0 HG23 ILE A 17 -15.739 -4.365 -3.652 1.00 0.23 H new ATOM 0 HD11 ILE A 17 -19.622 -3.694 -3.559 1.00 0.28 H new ATOM 0 HD12 ILE A 17 -18.587 -2.480 -4.348 1.00 0.28 H new ATOM 0 HD13 ILE A 17 -18.066 -4.180 -4.271 1.00 0.28 H new ATOM 232 N PHE A 18 -13.908 -1.615 -1.811 1.00 0.15 N ATOM 233 CA PHE A 18 -12.565 -1.165 -2.049 1.00 0.15 C ATOM 234 C PHE A 18 -11.674 -1.531 -0.877 1.00 0.12 C ATOM 235 O PHE A 18 -10.537 -1.953 -1.058 1.00 0.12 O ATOM 236 CB PHE A 18 -12.618 0.342 -2.229 1.00 0.16 C ATOM 237 CG PHE A 18 -11.285 1.017 -2.289 1.00 0.19 C ATOM 238 CD1 PHE A 18 -10.668 1.401 -1.122 1.00 0.19 C ATOM 239 CD2 PHE A 18 -10.662 1.277 -3.498 1.00 0.26 C ATOM 240 CE1 PHE A 18 -9.442 2.039 -1.144 1.00 0.24 C ATOM 241 CE2 PHE A 18 -9.433 1.913 -3.532 1.00 0.30 C ATOM 242 CZ PHE A 18 -8.823 2.296 -2.353 1.00 0.28 C ATOM 0 H PHE A 18 -14.610 -0.885 -1.936 1.00 0.15 H new ATOM 0 HA PHE A 18 -12.150 -1.640 -2.938 1.00 0.15 H new ATOM 0 HB2 PHE A 18 -13.163 0.565 -3.146 1.00 0.16 H new ATOM 0 HB3 PHE A 18 -13.190 0.772 -1.406 1.00 0.16 H new ATOM 0 HD1 PHE A 18 -11.148 1.201 -0.175 1.00 0.19 H new ATOM 0 HD2 PHE A 18 -11.138 0.981 -4.421 1.00 0.26 H new ATOM 0 HE1 PHE A 18 -8.969 2.336 -0.219 1.00 0.24 H new ATOM 0 HE2 PHE A 18 -8.952 2.110 -4.479 1.00 0.30 H new ATOM 0 HZ PHE A 18 -7.865 2.795 -2.376 1.00 0.28 H new ATOM 252 N GLU A 19 -12.206 -1.362 0.326 1.00 0.11 N ATOM 253 CA GLU A 19 -11.456 -1.666 1.536 1.00 0.11 C ATOM 254 C GLU A 19 -11.083 -3.131 1.594 1.00 0.10 C ATOM 255 O GLU A 19 -9.912 -3.475 1.723 1.00 0.12 O ATOM 256 CB GLU A 19 -12.254 -1.289 2.782 1.00 0.14 C ATOM 257 CG GLU A 19 -11.745 -0.035 3.474 1.00 0.25 C ATOM 258 CD GLU A 19 -12.552 0.317 4.709 1.00 1.27 C ATOM 259 OE1 GLU A 19 -13.567 1.031 4.570 1.00 2.30 O ATOM 260 OE2 GLU A 19 -12.168 -0.121 5.813 1.00 1.38 O ATOM 0 H GLU A 19 -13.152 -1.017 0.489 1.00 0.11 H new ATOM 0 HA GLU A 19 -10.541 -1.074 1.509 1.00 0.11 H new ATOM 0 HB2 GLU A 19 -13.298 -1.142 2.504 1.00 0.14 H new ATOM 0 HB3 GLU A 19 -12.225 -2.120 3.487 1.00 0.14 H new ATOM 0 HG2 GLU A 19 -10.701 -0.177 3.755 1.00 0.25 H new ATOM 0 HG3 GLU A 19 -11.776 0.800 2.774 1.00 0.25 H new ATOM 267 N VAL A 20 -12.083 -3.994 1.499 1.00 0.10 N ATOM 268 CA VAL A 20 -11.833 -5.425 1.542 1.00 0.12 C ATOM 269 C VAL A 20 -10.987 -5.800 0.336 1.00 0.10 C ATOM 270 O VAL A 20 -10.244 -6.782 0.348 1.00 0.12 O ATOM 271 CB VAL A 20 -13.140 -6.245 1.559 1.00 0.14 C ATOM 272 CG1 VAL A 20 -14.002 -5.861 2.756 1.00 0.16 C ATOM 273 CG2 VAL A 20 -13.909 -6.058 0.264 1.00 0.14 C ATOM 0 H VAL A 20 -13.063 -3.732 1.393 1.00 0.10 H new ATOM 0 HA VAL A 20 -11.306 -5.660 2.467 1.00 0.12 H new ATOM 0 HB VAL A 20 -12.878 -7.299 1.651 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -14.918 -6.451 2.749 1.00 0.16 H new ATOM 0 HG12 VAL A 20 -13.453 -6.055 3.677 1.00 0.16 H new ATOM 0 HG13 VAL A 20 -14.252 -4.802 2.699 1.00 0.16 H new ATOM 0 HG21 VAL A 20 -14.827 -6.645 0.298 1.00 0.14 H new ATOM 0 HG22 VAL A 20 -14.157 -5.004 0.137 1.00 0.14 H new ATOM 0 HG23 VAL A 20 -13.296 -6.390 -0.574 1.00 0.14 H new ATOM 283 N MET A 21 -11.124 -4.988 -0.707 1.00 0.10 N ATOM 284 CA MET A 21 -10.372 -5.149 -1.934 1.00 0.11 C ATOM 285 C MET A 21 -8.935 -4.750 -1.671 1.00 0.12 C ATOM 286 O MET A 21 -7.998 -5.279 -2.270 1.00 0.16 O ATOM 287 CB MET A 21 -10.968 -4.263 -3.028 1.00 0.15 C ATOM 288 CG MET A 21 -12.255 -4.812 -3.628 1.00 0.16 C ATOM 289 SD MET A 21 -11.978 -5.732 -5.154 1.00 0.28 S ATOM 290 CE MET A 21 -13.655 -6.198 -5.576 1.00 1.66 C ATOM 0 H MET A 21 -11.766 -4.196 -0.719 1.00 0.10 H new ATOM 0 HA MET A 21 -10.415 -6.186 -2.266 1.00 0.11 H new ATOM 0 HB2 MET A 21 -11.164 -3.273 -2.615 1.00 0.15 H new ATOM 0 HB3 MET A 21 -10.232 -4.137 -3.822 1.00 0.15 H new ATOM 0 HG2 MET A 21 -12.741 -5.462 -2.901 1.00 0.16 H new ATOM 0 HG3 MET A 21 -12.939 -3.987 -3.826 1.00 0.16 H new ATOM 0 HE1 MET A 21 -13.651 -6.775 -6.501 1.00 1.66 H new ATOM 0 HE2 MET A 21 -14.078 -6.802 -4.773 1.00 1.66 H new ATOM 0 HE3 MET A 21 -14.259 -5.301 -5.711 1.00 1.66 H new ATOM 300 N VAL A 22 -8.785 -3.797 -0.754 1.00 0.11 N ATOM 301 CA VAL A 22 -7.484 -3.288 -0.382 1.00 0.14 C ATOM 302 C VAL A 22 -6.751 -4.282 0.505 1.00 0.13 C ATOM 303 O VAL A 22 -5.566 -4.546 0.307 1.00 0.17 O ATOM 304 CB VAL A 22 -7.587 -1.922 0.324 1.00 0.19 C ATOM 305 CG1 VAL A 22 -6.338 -1.626 1.145 1.00 0.22 C ATOM 306 CG2 VAL A 22 -7.812 -0.834 -0.711 1.00 0.22 C ATOM 0 H VAL A 22 -9.562 -3.363 -0.255 1.00 0.11 H new ATOM 0 HA VAL A 22 -6.916 -3.148 -1.301 1.00 0.14 H new ATOM 0 HB VAL A 22 -8.432 -1.950 1.012 1.00 0.19 H new ATOM 0 HG11 VAL A 22 -6.443 -0.655 1.630 1.00 0.22 H new ATOM 0 HG12 VAL A 22 -6.209 -2.398 1.903 1.00 0.22 H new ATOM 0 HG13 VAL A 22 -5.467 -1.612 0.490 1.00 0.22 H new ATOM 0 HG21 VAL A 22 -7.885 0.133 -0.213 1.00 0.22 H new ATOM 0 HG22 VAL A 22 -6.977 -0.819 -1.411 1.00 0.22 H new ATOM 0 HG23 VAL A 22 -8.736 -1.033 -1.253 1.00 0.22 H new ATOM 316 N GLU A 23 -7.459 -4.826 1.491 1.00 0.18 N ATOM 317 CA GLU A 23 -6.873 -5.804 2.384 1.00 0.24 C ATOM 318 C GLU A 23 -6.404 -6.993 1.577 1.00 0.25 C ATOM 319 O GLU A 23 -5.297 -7.493 1.767 1.00 0.30 O ATOM 320 CB GLU A 23 -7.883 -6.236 3.438 1.00 0.35 C ATOM 321 CG GLU A 23 -8.586 -5.070 4.106 1.00 1.22 C ATOM 322 CD GLU A 23 -7.657 -4.248 4.977 1.00 2.02 C ATOM 323 OE1 GLU A 23 -7.459 -4.622 6.152 1.00 2.29 O ATOM 324 OE2 GLU A 23 -7.126 -3.230 4.485 1.00 2.64 O ATOM 0 H GLU A 23 -8.435 -4.603 1.686 1.00 0.18 H new ATOM 0 HA GLU A 23 -6.021 -5.360 2.899 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -8.627 -6.883 2.975 1.00 0.35 H new ATOM 0 HB3 GLU A 23 -7.374 -6.829 4.198 1.00 0.35 H new ATOM 0 HG2 GLU A 23 -9.023 -4.428 3.341 1.00 1.22 H new ATOM 0 HG3 GLU A 23 -9.409 -5.447 4.714 1.00 1.22 H new ATOM 331 N GLY A 24 -7.265 -7.439 0.673 1.00 0.26 N ATOM 332 CA GLY A 24 -6.912 -8.540 -0.190 1.00 0.33 C ATOM 333 C GLY A 24 -5.697 -8.185 -1.007 1.00 0.33 C ATOM 334 O GLY A 24 -4.861 -9.038 -1.300 1.00 0.43 O ATOM 0 H GLY A 24 -8.199 -7.057 0.524 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -6.712 -9.430 0.406 1.00 0.33 H new ATOM 0 HA3 GLY A 24 -7.747 -8.778 -0.849 1.00 0.33 H new ATOM 338 N HIS A 25 -5.603 -6.908 -1.386 1.00 0.27 N ATOM 339 CA HIS A 25 -4.453 -6.438 -2.141 1.00 0.35 C ATOM 340 C HIS A 25 -3.216 -6.587 -1.278 1.00 0.43 C ATOM 341 O HIS A 25 -2.145 -6.958 -1.753 1.00 0.57 O ATOM 342 CB HIS A 25 -4.619 -4.976 -2.554 1.00 0.35 C ATOM 343 CG HIS A 25 -3.536 -4.495 -3.470 1.00 0.48 C ATOM 344 ND1 HIS A 25 -3.399 -4.931 -4.770 1.00 0.64 N ATOM 345 CD2 HIS A 25 -2.527 -3.617 -3.261 1.00 0.52 C ATOM 346 CE1 HIS A 25 -2.350 -4.345 -5.321 1.00 0.74 C ATOM 347 NE2 HIS A 25 -1.805 -3.542 -4.426 1.00 0.67 N ATOM 0 H HIS A 25 -6.302 -6.194 -1.183 1.00 0.27 H new ATOM 0 HA HIS A 25 -4.360 -7.032 -3.050 1.00 0.35 H new ATOM 0 HB2 HIS A 25 -5.584 -4.851 -3.046 1.00 0.35 H new ATOM 0 HB3 HIS A 25 -4.634 -4.352 -1.660 1.00 0.35 H new ATOM 0 HD2 HIS A 25 -2.327 -3.076 -2.348 1.00 0.52 H new ATOM 0 HE1 HIS A 25 -1.999 -4.497 -6.331 1.00 0.74 H new ATOM 0 HE2 HIS A 25 -0.981 -2.960 -4.576 1.00 0.67 H new ATOM 356 N TRP A 26 -3.392 -6.292 0.007 1.00 0.38 N ATOM 357 CA TRP A 26 -2.334 -6.378 0.977 1.00 0.50 C ATOM 358 C TRP A 26 -2.070 -7.824 1.348 1.00 0.51 C ATOM 359 O TRP A 26 -1.065 -8.148 1.972 1.00 0.61 O ATOM 360 CB TRP A 26 -2.736 -5.580 2.205 1.00 0.60 C ATOM 361 CG TRP A 26 -2.245 -4.166 2.193 1.00 0.59 C ATOM 362 CD1 TRP A 26 -2.973 -3.042 1.938 1.00 0.57 C ATOM 363 CD2 TRP A 26 -0.912 -3.731 2.451 1.00 0.87 C ATOM 364 NE1 TRP A 26 -2.171 -1.929 2.029 1.00 0.80 N ATOM 365 CE2 TRP A 26 -0.898 -2.329 2.345 1.00 0.99 C ATOM 366 CE3 TRP A 26 0.269 -4.395 2.767 1.00 1.12 C ATOM 367 CZ2 TRP A 26 0.259 -1.580 2.545 1.00 1.35 C ATOM 368 CZ3 TRP A 26 1.416 -3.657 2.963 1.00 1.45 C ATOM 369 CH2 TRP A 26 1.406 -2.260 2.854 1.00 1.56 C ATOM 0 H TRP A 26 -4.284 -5.985 0.395 1.00 0.38 H new ATOM 0 HA TRP A 26 -1.416 -5.968 0.556 1.00 0.50 H new ATOM 0 HB2 TRP A 26 -3.823 -5.577 2.285 1.00 0.60 H new ATOM 0 HB3 TRP A 26 -2.352 -6.081 3.094 1.00 0.60 H new ATOM 0 HD1 TRP A 26 -4.026 -3.028 1.699 1.00 0.57 H new ATOM 0 HE1 TRP A 26 -2.473 -0.965 1.885 1.00 0.80 H new ATOM 0 HE3 TRP A 26 0.287 -5.471 2.857 1.00 1.12 H new ATOM 0 HZ2 TRP A 26 0.251 -0.503 2.460 1.00 1.35 H new ATOM 0 HZ3 TRP A 26 2.338 -4.164 3.205 1.00 1.45 H new ATOM 0 HH2 TRP A 26 2.321 -1.709 3.017 1.00 1.56 H new ATOM 380 N GLU A 27 -3.009 -8.689 1.026 1.00 0.50 N ATOM 381 CA GLU A 27 -2.829 -10.094 1.289 1.00 0.61 C ATOM 382 C GLU A 27 -1.839 -10.666 0.299 1.00 0.73 C ATOM 383 O GLU A 27 -0.973 -11.467 0.650 1.00 0.86 O ATOM 384 CB GLU A 27 -4.166 -10.828 1.211 1.00 0.64 C ATOM 385 CG GLU A 27 -5.044 -10.619 2.431 1.00 0.62 C ATOM 386 CD GLU A 27 -4.453 -11.229 3.687 1.00 0.71 C ATOM 387 OE1 GLU A 27 -4.578 -12.458 3.866 1.00 0.83 O ATOM 388 OE2 GLU A 27 -3.867 -10.476 4.494 1.00 0.70 O ATOM 0 H GLU A 27 -3.896 -8.443 0.586 1.00 0.50 H new ATOM 0 HA GLU A 27 -2.436 -10.226 2.297 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -4.704 -10.493 0.324 1.00 0.64 H new ATOM 0 HB3 GLU A 27 -3.979 -11.895 1.086 1.00 0.64 H new ATOM 0 HG2 GLU A 27 -5.195 -9.551 2.587 1.00 0.62 H new ATOM 0 HG3 GLU A 27 -6.025 -11.056 2.247 1.00 0.62 H new ATOM 395 N THR A 28 -1.982 -10.242 -0.945 1.00 0.72 N ATOM 396 CA THR A 28 -1.106 -10.702 -2.005 1.00 0.85 C ATOM 397 C THR A 28 0.256 -10.033 -1.916 1.00 0.93 C ATOM 398 O THR A 28 1.237 -10.555 -2.441 1.00 1.10 O ATOM 399 CB THR A 28 -1.711 -10.470 -3.404 1.00 0.84 C ATOM 400 OG1 THR A 28 -1.249 -11.483 -4.305 1.00 1.49 O ATOM 401 CG2 THR A 28 -1.334 -9.103 -3.949 1.00 1.30 C ATOM 0 H THR A 28 -2.697 -9.579 -1.244 1.00 0.72 H new ATOM 0 HA THR A 28 -0.987 -11.776 -1.866 1.00 0.85 H new ATOM 0 HB THR A 28 -2.796 -10.517 -3.313 1.00 0.84 H new ATOM 0 HG1 THR A 28 -1.637 -11.333 -5.192 1.00 1.49 H new ATOM 0 HG21 THR A 28 -1.776 -8.970 -4.937 1.00 1.30 H new ATOM 0 HG22 THR A 28 -1.706 -8.329 -3.278 1.00 1.30 H new ATOM 0 HG23 THR A 28 -0.249 -9.028 -4.024 1.00 1.30 H new ATOM 409 N VAL A 29 0.322 -8.866 -1.267 1.00 0.82 N ATOM 410 CA VAL A 29 1.595 -8.170 -1.155 1.00 0.92 C ATOM 411 C VAL A 29 2.592 -9.023 -0.417 1.00 1.02 C ATOM 412 O VAL A 29 3.780 -8.984 -0.700 1.00 1.19 O ATOM 413 CB VAL A 29 1.514 -6.794 -0.482 1.00 0.81 C ATOM 414 CG1 VAL A 29 0.620 -5.862 -1.276 1.00 0.82 C ATOM 415 CG2 VAL A 29 1.069 -6.924 0.955 1.00 0.65 C ATOM 0 H VAL A 29 -0.470 -8.399 -0.825 1.00 0.82 H new ATOM 0 HA VAL A 29 1.915 -7.992 -2.182 1.00 0.92 H new ATOM 0 HB VAL A 29 2.511 -6.353 -0.469 1.00 0.81 H new ATOM 0 HG11 VAL A 29 0.576 -4.891 -0.782 1.00 0.82 H new ATOM 0 HG12 VAL A 29 1.023 -5.739 -2.281 1.00 0.82 H new ATOM 0 HG13 VAL A 29 -0.383 -6.284 -1.337 1.00 0.82 H new ATOM 0 HG21 VAL A 29 1.019 -5.935 1.411 1.00 0.65 H new ATOM 0 HG22 VAL A 29 0.084 -7.390 0.990 1.00 0.65 H new ATOM 0 HG23 VAL A 29 1.782 -7.541 1.502 1.00 0.65 H new ATOM 425 N GLY A 30 2.106 -9.794 0.541 1.00 0.97 N ATOM 426 CA GLY A 30 2.991 -10.691 1.264 1.00 1.12 C ATOM 427 C GLY A 30 3.854 -11.492 0.300 1.00 1.36 C ATOM 428 O GLY A 30 4.793 -12.175 0.704 1.00 1.52 O ATOM 0 H GLY A 30 1.128 -9.819 0.831 1.00 0.97 H new ATOM 0 HA2 GLY A 30 3.627 -10.117 1.937 1.00 1.12 H new ATOM 0 HA3 GLY A 30 2.403 -11.369 1.882 1.00 1.12 H new ATOM 432 N MET A 31 3.500 -11.400 -0.984 1.00 1.40 N ATOM 433 CA MET A 31 4.217 -12.062 -2.060 1.00 1.65 C ATOM 434 C MET A 31 5.125 -11.070 -2.786 1.00 1.73 C ATOM 435 O MET A 31 6.350 -11.163 -2.713 1.00 1.88 O ATOM 436 CB MET A 31 3.224 -12.637 -3.061 1.00 1.76 C ATOM 437 CG MET A 31 2.263 -13.647 -2.465 1.00 1.61 C ATOM 438 SD MET A 31 3.098 -14.919 -1.497 1.00 2.26 S ATOM 439 CE MET A 31 1.700 -15.886 -0.935 1.00 3.02 C ATOM 0 H MET A 31 2.698 -10.856 -1.302 1.00 1.40 H new ATOM 0 HA MET A 31 4.822 -12.860 -1.630 1.00 1.65 H new ATOM 0 HB2 MET A 31 2.651 -11.820 -3.499 1.00 1.76 H new ATOM 0 HB3 MET A 31 3.775 -13.111 -3.873 1.00 1.76 H new ATOM 0 HG2 MET A 31 1.544 -13.128 -1.831 1.00 1.61 H new ATOM 0 HG3 MET A 31 1.697 -14.120 -3.267 1.00 1.61 H new ATOM 0 HE1 MET A 31 2.054 -16.714 -0.321 1.00 3.02 H new ATOM 0 HE2 MET A 31 1.035 -15.255 -0.345 1.00 3.02 H new ATOM 0 HE3 MET A 31 1.159 -16.278 -1.796 1.00 3.02 H new ATOM 449 N LEU A 32 4.504 -10.121 -3.493 1.00 1.67 N ATOM 450 CA LEU A 32 5.245 -9.112 -4.244 1.00 1.80 C ATOM 451 C LEU A 32 6.137 -8.300 -3.317 1.00 1.77 C ATOM 452 O LEU A 32 7.282 -7.995 -3.646 1.00 1.92 O ATOM 453 CB LEU A 32 4.285 -8.192 -5.010 1.00 1.76 C ATOM 454 CG LEU A 32 3.395 -7.297 -4.149 1.00 1.52 C ATOM 455 CD1 LEU A 32 4.055 -5.945 -3.918 1.00 1.59 C ATOM 456 CD2 LEU A 32 2.032 -7.122 -4.801 1.00 1.43 C ATOM 0 H LEU A 32 3.490 -10.033 -3.559 1.00 1.67 H new ATOM 0 HA LEU A 32 5.879 -9.624 -4.968 1.00 1.80 H new ATOM 0 HB2 LEU A 32 4.872 -7.558 -5.674 1.00 1.76 H new ATOM 0 HB3 LEU A 32 3.646 -8.809 -5.641 1.00 1.76 H new ATOM 0 HG LEU A 32 3.257 -7.778 -3.181 1.00 1.52 H new ATOM 0 HD11 LEU A 32 3.405 -5.323 -3.303 1.00 1.59 H new ATOM 0 HD12 LEU A 32 5.008 -6.088 -3.409 1.00 1.59 H new ATOM 0 HD13 LEU A 32 4.225 -5.455 -4.877 1.00 1.59 H new ATOM 0 HD21 LEU A 32 1.409 -6.482 -4.176 1.00 1.43 H new ATOM 0 HD22 LEU A 32 2.154 -6.663 -5.782 1.00 1.43 H new ATOM 0 HD23 LEU A 32 1.554 -8.095 -4.913 1.00 1.43 H new ATOM 468 N PHE A 33 5.598 -7.961 -2.156 1.00 1.58 N ATOM 469 CA PHE A 33 6.331 -7.192 -1.159 1.00 1.55 C ATOM 470 C PHE A 33 7.511 -8.005 -0.659 1.00 1.67 C ATOM 471 O PHE A 33 8.588 -7.473 -0.408 1.00 1.79 O ATOM 472 CB PHE A 33 5.411 -6.810 0.013 1.00 1.32 C ATOM 473 CG PHE A 33 6.089 -6.052 1.128 1.00 1.38 C ATOM 474 CD1 PHE A 33 7.198 -5.257 0.883 1.00 1.60 C ATOM 475 CD2 PHE A 33 5.603 -6.132 2.424 1.00 1.38 C ATOM 476 CE1 PHE A 33 7.810 -4.560 1.907 1.00 1.70 C ATOM 477 CE2 PHE A 33 6.212 -5.437 3.453 1.00 1.50 C ATOM 478 CZ PHE A 33 7.317 -4.651 3.194 1.00 1.60 C ATOM 0 H PHE A 33 4.648 -8.208 -1.879 1.00 1.58 H new ATOM 0 HA PHE A 33 6.696 -6.273 -1.618 1.00 1.55 H new ATOM 0 HB2 PHE A 33 4.589 -6.206 -0.371 1.00 1.32 H new ATOM 0 HB3 PHE A 33 4.973 -7.720 0.424 1.00 1.32 H new ATOM 0 HD1 PHE A 33 7.589 -5.182 -0.121 1.00 1.60 H new ATOM 0 HD2 PHE A 33 4.738 -6.745 2.633 1.00 1.38 H new ATOM 0 HE1 PHE A 33 8.673 -3.944 1.701 1.00 1.70 H new ATOM 0 HE2 PHE A 33 5.824 -5.509 4.458 1.00 1.50 H new ATOM 0 HZ PHE A 33 7.795 -4.108 3.996 1.00 1.60 H new ATOM 488 N ASP A 34 7.294 -9.305 -0.532 1.00 1.68 N ATOM 489 CA ASP A 34 8.323 -10.214 -0.062 1.00 1.83 C ATOM 490 C ASP A 34 9.534 -10.178 -0.983 1.00 2.12 C ATOM 491 O ASP A 34 10.672 -10.324 -0.536 1.00 2.24 O ATOM 492 CB ASP A 34 7.758 -11.628 0.011 1.00 1.89 C ATOM 493 CG ASP A 34 8.217 -12.374 1.249 1.00 2.14 C ATOM 494 OD1 ASP A 34 9.302 -12.992 1.202 1.00 2.48 O ATOM 495 OD2 ASP A 34 7.492 -12.342 2.267 1.00 2.18 O ATOM 0 H ASP A 34 6.405 -9.755 -0.751 1.00 1.68 H new ATOM 0 HA ASP A 34 8.643 -9.901 0.932 1.00 1.83 H new ATOM 0 HB2 ASP A 34 6.669 -11.582 0.002 1.00 1.89 H new ATOM 0 HB3 ASP A 34 8.061 -12.183 -0.877 1.00 1.89 H new ATOM 500 N SER A 35 9.278 -9.985 -2.274 1.00 2.27 N ATOM 501 CA SER A 35 10.347 -9.924 -3.262 1.00 2.60 C ATOM 502 C SER A 35 11.303 -8.786 -2.931 1.00 2.71 C ATOM 503 O SER A 35 12.487 -8.836 -3.267 1.00 3.04 O ATOM 504 CB SER A 35 9.767 -9.734 -4.664 1.00 2.65 C ATOM 505 OG SER A 35 8.904 -10.803 -5.009 1.00 3.17 O ATOM 0 H SER A 35 8.340 -9.868 -2.658 1.00 2.27 H new ATOM 0 HA SER A 35 10.897 -10.865 -3.238 1.00 2.60 H new ATOM 0 HB2 SER A 35 9.220 -8.792 -4.710 1.00 2.65 H new ATOM 0 HB3 SER A 35 10.577 -9.668 -5.390 1.00 2.65 H new ATOM 0 HG SER A 35 8.545 -10.656 -5.909 1.00 3.17 H new ATOM 511 N LEU A 36 10.776 -7.761 -2.267 1.00 2.48 N ATOM 512 CA LEU A 36 11.579 -6.609 -1.879 1.00 2.64 C ATOM 513 C LEU A 36 11.233 -6.155 -0.465 1.00 2.36 C ATOM 514 O LEU A 36 11.206 -4.960 -0.170 1.00 2.41 O ATOM 515 CB LEU A 36 11.389 -5.454 -2.866 1.00 2.80 C ATOM 516 CG LEU A 36 9.944 -4.991 -3.064 1.00 2.42 C ATOM 517 CD1 LEU A 36 9.906 -3.518 -3.444 1.00 2.53 C ATOM 518 CD2 LEU A 36 9.258 -5.830 -4.131 1.00 2.66 C ATOM 0 H LEU A 36 9.797 -7.706 -1.987 1.00 2.48 H new ATOM 0 HA LEU A 36 12.626 -6.912 -1.898 1.00 2.64 H new ATOM 0 HB2 LEU A 36 11.981 -4.605 -2.524 1.00 2.80 H new ATOM 0 HB3 LEU A 36 11.792 -5.755 -3.833 1.00 2.80 H new ATOM 0 HG LEU A 36 9.408 -5.121 -2.124 1.00 2.42 H new ATOM 0 HD11 LEU A 36 8.871 -3.204 -3.581 1.00 2.53 H new ATOM 0 HD12 LEU A 36 10.363 -2.926 -2.651 1.00 2.53 H new ATOM 0 HD13 LEU A 36 10.457 -3.367 -4.372 1.00 2.53 H new ATOM 0 HD21 LEU A 36 8.231 -5.487 -4.259 1.00 2.66 H new ATOM 0 HD22 LEU A 36 9.795 -5.729 -5.074 1.00 2.66 H new ATOM 0 HD23 LEU A 36 9.256 -6.876 -3.825 1.00 2.66 H new ATOM 530 N GLY A 37 10.931 -7.123 0.389 1.00 2.15 N ATOM 531 CA GLY A 37 10.636 -6.840 1.781 1.00 1.97 C ATOM 532 C GLY A 37 11.488 -7.710 2.669 1.00 2.17 C ATOM 533 O GLY A 37 11.961 -7.289 3.725 1.00 2.46 O ATOM 0 H GLY A 37 10.885 -8.111 0.139 1.00 2.15 H new ATOM 0 HA2 GLY A 37 10.826 -5.788 1.996 1.00 1.97 H new ATOM 0 HA3 GLY A 37 9.580 -7.021 1.983 1.00 1.97 H new ATOM 621 N ILE A 43 18.853 -4.506 2.869 1.00 4.83 N ATOM 622 CA ILE A 43 19.141 -3.207 2.281 1.00 5.13 C ATOM 623 C ILE A 43 18.930 -2.106 3.310 1.00 5.47 C ATOM 624 O ILE A 43 19.789 -1.254 3.511 1.00 6.14 O ATOM 625 CB ILE A 43 18.230 -2.931 1.072 1.00 4.73 C ATOM 626 CG1 ILE A 43 18.188 -4.145 0.142 1.00 4.70 C ATOM 627 CG2 ILE A 43 18.702 -1.692 0.326 1.00 5.16 C ATOM 628 CD1 ILE A 43 17.245 -3.983 -1.034 1.00 4.63 C ATOM 0 HA ILE A 43 20.180 -3.218 1.951 1.00 5.13 H new ATOM 0 HB ILE A 43 17.218 -2.748 1.434 1.00 4.73 H new ATOM 0 HG12 ILE A 43 19.193 -4.338 -0.234 1.00 4.70 H new ATOM 0 HG13 ILE A 43 17.889 -5.021 0.717 1.00 4.70 H new ATOM 0 HG21 ILE A 43 18.048 -1.509 -0.527 1.00 5.16 H new ATOM 0 HG22 ILE A 43 18.675 -0.832 0.995 1.00 5.16 H new ATOM 0 HG23 ILE A 43 19.722 -1.846 -0.026 1.00 5.16 H new ATOM 0 HD11 ILE A 43 17.270 -4.884 -1.647 1.00 4.63 H new ATOM 0 HD12 ILE A 43 16.231 -3.821 -0.668 1.00 4.63 H new ATOM 0 HD13 ILE A 43 17.555 -3.127 -1.634 1.00 4.63 H new ATOM 640 N ASN A 44 17.767 -2.140 3.951 1.00 5.18 N ATOM 641 CA ASN A 44 17.405 -1.163 4.967 1.00 5.77 C ATOM 642 C ASN A 44 18.386 -1.180 6.135 1.00 6.52 C ATOM 643 O ASN A 44 18.860 -0.132 6.565 1.00 7.25 O ATOM 644 CB ASN A 44 15.984 -1.439 5.459 1.00 5.52 C ATOM 645 CG ASN A 44 14.931 -0.845 4.545 1.00 5.43 C ATOM 646 OD1 ASN A 44 14.520 0.303 4.714 1.00 6.04 O ATOM 647 ND2 ASN A 44 14.489 -1.628 3.566 1.00 4.85 N ATOM 0 H ASN A 44 17.050 -2.845 3.780 1.00 5.18 H new ATOM 0 HA ASN A 44 17.448 -0.170 4.519 1.00 5.77 H new ATOM 0 HB2 ASN A 44 15.831 -2.516 5.534 1.00 5.52 H new ATOM 0 HB3 ASN A 44 15.864 -1.029 6.462 1.00 5.52 H new ATOM 0 HD21 ASN A 44 13.781 -1.283 2.918 1.00 4.85 H new ATOM 0 HD22 ASN A 44 14.858 -2.573 3.463 1.00 4.85 H new ATOM 654 N ARG A 45 18.673 -2.370 6.654 1.00 6.45 N ATOM 655 CA ARG A 45 19.604 -2.514 7.771 1.00 7.27 C ATOM 656 C ARG A 45 20.987 -2.002 7.403 1.00 7.88 C ATOM 657 O ARG A 45 21.568 -1.192 8.126 1.00 8.68 O ATOM 658 CB ARG A 45 19.696 -3.975 8.209 1.00 7.14 C ATOM 659 CG ARG A 45 18.695 -4.357 9.284 1.00 7.36 C ATOM 660 CD ARG A 45 18.796 -5.831 9.639 1.00 7.91 C ATOM 661 NE ARG A 45 20.147 -6.207 10.052 1.00 8.42 N ATOM 662 CZ ARG A 45 20.416 -7.263 10.814 1.00 9.23 C ATOM 663 NH1 ARG A 45 19.435 -8.043 11.246 1.00 9.60 N ATOM 664 NH2 ARG A 45 21.670 -7.542 11.143 1.00 9.82 N ATOM 0 H ARG A 45 18.276 -3.248 6.320 1.00 6.45 H new ATOM 0 HA ARG A 45 19.221 -1.916 8.598 1.00 7.27 H new ATOM 0 HB2 ARG A 45 19.544 -4.615 7.340 1.00 7.14 H new ATOM 0 HB3 ARG A 45 20.703 -4.171 8.577 1.00 7.14 H new ATOM 0 HG2 ARG A 45 18.869 -3.754 10.175 1.00 7.36 H new ATOM 0 HG3 ARG A 45 17.686 -4.133 8.939 1.00 7.36 H new ATOM 0 HD2 ARG A 45 18.095 -6.059 10.443 1.00 7.91 H new ATOM 0 HD3 ARG A 45 18.500 -6.432 8.779 1.00 7.91 H new ATOM 0 HE ARG A 45 20.926 -5.628 9.739 1.00 8.42 H new ATOM 0 HH11 ARG A 45 18.469 -7.834 10.994 1.00 9.60 H new ATOM 0 HH12 ARG A 45 19.646 -8.852 11.830 1.00 9.60 H new ATOM 0 HH21 ARG A 45 22.429 -6.946 10.812 1.00 9.82 H new ATOM 0 HH22 ARG A 45 21.876 -8.352 11.728 1.00 9.82 H new ATOM 678 N ASN A 46 21.516 -2.477 6.281 1.00 7.60 N ATOM 679 CA ASN A 46 22.832 -2.051 5.839 1.00 8.22 C ATOM 680 C ASN A 46 22.809 -0.556 5.571 1.00 8.45 C ATOM 681 O ASN A 46 23.791 0.149 5.798 1.00 9.20 O ATOM 682 CB ASN A 46 23.253 -2.822 4.586 1.00 7.95 C ATOM 683 CG ASN A 46 23.545 -4.281 4.883 1.00 8.02 C ATOM 684 OD1 ASN A 46 24.067 -4.616 5.947 1.00 8.72 O ATOM 685 ND2 ASN A 46 23.201 -5.161 3.948 1.00 7.37 N ATOM 0 H ASN A 46 21.057 -3.151 5.668 1.00 7.60 H new ATOM 0 HA ASN A 46 23.562 -2.262 6.620 1.00 8.22 H new ATOM 0 HB2 ASN A 46 22.463 -2.756 3.838 1.00 7.95 H new ATOM 0 HB3 ASN A 46 24.139 -2.356 4.155 1.00 7.95 H new ATOM 0 HD21 ASN A 46 23.367 -6.156 4.098 1.00 7.37 H new ATOM 0 HD22 ASN A 46 22.771 -4.841 3.080 1.00 7.37 H new ATOM 692 N ALA A 47 21.667 -0.082 5.083 1.00 7.85 N ATOM 693 CA ALA A 47 21.483 1.336 4.812 1.00 8.12 C ATOM 694 C ALA A 47 21.497 2.119 6.118 1.00 8.87 C ATOM 695 O ALA A 47 22.077 3.196 6.205 1.00 9.50 O ATOM 696 CB ALA A 47 20.179 1.574 4.064 1.00 7.44 C ATOM 0 H ALA A 47 20.856 -0.661 4.868 1.00 7.85 H new ATOM 0 HA ALA A 47 22.304 1.682 4.183 1.00 8.12 H new ATOM 0 HB1 ALA A 47 20.060 2.640 3.871 1.00 7.44 H new ATOM 0 HB2 ALA A 47 20.199 1.034 3.118 1.00 7.44 H new ATOM 0 HB3 ALA A 47 19.343 1.219 4.667 1.00 7.44 H new ATOM 702 N TYR A 48 20.853 1.548 7.132 1.00 8.85 N ATOM 703 CA TYR A 48 20.770 2.162 8.452 1.00 9.62 C ATOM 704 C TYR A 48 22.152 2.264 9.080 1.00 10.45 C ATOM 705 O TYR A 48 22.393 3.102 9.949 1.00 11.25 O ATOM 706 CB TYR A 48 19.853 1.336 9.354 1.00 9.38 C ATOM 707 CG TYR A 48 18.809 2.159 10.074 1.00 9.74 C ATOM 708 CD1 TYR A 48 17.647 2.563 9.428 1.00 9.60 C ATOM 709 CD2 TYR A 48 18.983 2.529 11.402 1.00 10.35 C ATOM 710 CE1 TYR A 48 16.691 3.316 10.083 1.00 10.10 C ATOM 711 CE2 TYR A 48 18.032 3.281 12.064 1.00 10.80 C ATOM 712 CZ TYR A 48 16.887 3.670 11.401 1.00 10.68 C ATOM 713 OH TYR A 48 15.936 4.420 12.055 1.00 11.26 O ATOM 0 H TYR A 48 20.376 0.649 7.061 1.00 8.85 H new ATOM 0 HA TYR A 48 20.360 3.166 8.342 1.00 9.62 H new ATOM 0 HB2 TYR A 48 19.353 0.577 8.752 1.00 9.38 H new ATOM 0 HB3 TYR A 48 20.460 0.810 10.091 1.00 9.38 H new ATOM 0 HD1 TYR A 48 17.488 2.284 8.397 1.00 9.60 H new ATOM 0 HD2 TYR A 48 19.877 2.223 11.925 1.00 10.35 H new ATOM 0 HE1 TYR A 48 15.795 3.625 9.565 1.00 10.10 H new ATOM 0 HE2 TYR A 48 18.184 3.563 13.095 1.00 10.80 H new ATOM 0 HH TYR A 48 16.225 4.583 12.977 1.00 11.26 H new ATOM 723 N GLY A 49 23.053 1.397 8.630 1.00 10.32 N ATOM 724 CA GLY A 49 24.414 1.393 9.141 1.00 11.16 C ATOM 725 C GLY A 49 25.143 2.712 8.925 1.00 11.87 C ATOM 726 O GLY A 49 26.319 2.835 9.267 1.00 12.64 O ATOM 0 H GLY A 49 22.865 0.693 7.917 1.00 10.32 H new ATOM 0 HA2 GLY A 49 24.394 1.168 10.207 1.00 11.16 H new ATOM 0 HA3 GLY A 49 24.974 0.593 8.657 1.00 11.16 H new ATOM 730 N SER A 50 24.445 3.699 8.368 1.00 11.66 N ATOM 731 CA SER A 50 25.029 5.013 8.113 1.00 12.32 C ATOM 732 C SER A 50 23.935 6.045 7.861 1.00 12.14 C ATOM 733 O SER A 50 24.026 7.187 8.315 1.00 12.80 O ATOM 734 CB SER A 50 25.976 4.956 6.910 1.00 12.35 C ATOM 735 OG SER A 50 27.087 4.115 7.168 1.00 12.96 O ATOM 0 H SER A 50 23.469 3.612 8.083 1.00 11.66 H new ATOM 0 HA SER A 50 25.597 5.309 8.995 1.00 12.32 H new ATOM 0 HB2 SER A 50 25.436 4.591 6.036 1.00 12.35 H new ATOM 0 HB3 SER A 50 26.325 5.961 6.672 1.00 12.35 H new ATOM 0 HG SER A 50 27.087 3.854 8.113 1.00 12.96 H new ATOM 741 N MET A 51 22.905 5.635 7.132 1.00 11.31 N ATOM 742 CA MET A 51 21.782 6.512 6.822 1.00 11.18 C ATOM 743 C MET A 51 20.917 6.728 8.056 1.00 11.47 C ATOM 744 O MET A 51 20.276 7.767 8.207 1.00 11.79 O ATOM 745 CB MET A 51 20.939 5.911 5.696 1.00 10.23 C ATOM 746 CG MET A 51 21.692 5.767 4.386 1.00 10.00 C ATOM 747 SD MET A 51 20.657 5.124 3.057 1.00 10.24 S ATOM 748 CE MET A 51 21.847 5.026 1.724 1.00 10.49 C ATOM 0 H MET A 51 22.824 4.696 6.742 1.00 11.31 H new ATOM 0 HA MET A 51 22.176 7.475 6.498 1.00 11.18 H new ATOM 0 HB2 MET A 51 20.577 4.931 6.007 1.00 10.23 H new ATOM 0 HB3 MET A 51 20.062 6.538 5.535 1.00 10.23 H new ATOM 0 HG2 MET A 51 22.092 6.738 4.093 1.00 10.00 H new ATOM 0 HG3 MET A 51 22.544 5.102 4.532 1.00 10.00 H new ATOM 0 HE1 MET A 51 21.359 4.644 0.828 1.00 10.49 H new ATOM 0 HE2 MET A 51 22.250 6.018 1.522 1.00 10.49 H new ATOM 0 HE3 MET A 51 22.658 4.356 2.009 1.00 10.49 H new ATOM 758 N GLY A 52 20.906 5.734 8.936 1.00 11.45 N ATOM 759 CA GLY A 52 20.122 5.825 10.153 1.00 11.79 C ATOM 760 C GLY A 52 20.972 6.213 11.345 1.00 12.77 C ATOM 761 O GLY A 52 20.450 6.601 12.390 1.00 12.99 O ATOM 0 H GLY A 52 21.428 4.864 8.828 1.00 11.45 H new ATOM 0 HA2 GLY A 52 19.328 6.559 10.019 1.00 11.79 H new ATOM 0 HA3 GLY A 52 19.640 4.867 10.347 1.00 11.79 H new