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 -21:sc= 0.425 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.01 X(o=-0.01,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 6 -28.853 7.027 0.406 1.00 0.51 N ATOM 53 CA VAL A 6 -28.513 5.881 -0.423 1.00 0.33 C ATOM 54 C VAL A 6 -27.127 6.035 -1.034 1.00 0.26 C ATOM 55 O VAL A 6 -26.328 5.100 -1.035 1.00 0.27 O ATOM 56 CB VAL A 6 -29.538 5.686 -1.549 1.00 0.44 C ATOM 57 CG1 VAL A 6 -29.634 6.931 -2.411 1.00 0.98 C ATOM 58 CG2 VAL A 6 -29.183 4.469 -2.387 1.00 1.25 C ATOM 0 HA VAL A 6 -28.523 5.005 0.226 1.00 0.33 H new ATOM 0 HB VAL A 6 -30.516 5.515 -1.099 1.00 0.44 H new ATOM 0 HG11 VAL A 6 -30.366 6.770 -3.202 1.00 0.98 H new ATOM 0 HG12 VAL A 6 -29.944 7.776 -1.796 1.00 0.98 H new ATOM 0 HG13 VAL A 6 -28.661 7.142 -2.854 1.00 0.98 H new ATOM 0 HG21 VAL A 6 -29.920 4.346 -3.180 1.00 1.25 H new ATOM 0 HG22 VAL A 6 -28.195 4.606 -2.827 1.00 1.25 H new ATOM 0 HG23 VAL A 6 -29.178 3.581 -1.755 1.00 1.25 H new ATOM 68 N PHE A 7 -26.859 7.226 -1.554 1.00 0.25 N ATOM 69 CA PHE A 7 -25.572 7.524 -2.178 1.00 0.22 C ATOM 70 C PHE A 7 -24.433 7.283 -1.197 1.00 0.17 C ATOM 71 O PHE A 7 -23.390 6.747 -1.565 1.00 0.19 O ATOM 72 CB PHE A 7 -25.547 8.969 -2.680 1.00 0.28 C ATOM 73 CG PHE A 7 -24.345 9.298 -3.516 1.00 0.66 C ATOM 74 CD1 PHE A 7 -23.127 9.573 -2.918 1.00 0.65 C ATOM 75 CD2 PHE A 7 -24.432 9.336 -4.898 1.00 1.15 C ATOM 76 CE1 PHE A 7 -22.017 9.879 -3.681 1.00 1.10 C ATOM 77 CE2 PHE A 7 -23.325 9.640 -5.669 1.00 1.61 C ATOM 78 CZ PHE A 7 -22.116 9.912 -5.058 1.00 1.59 C ATOM 0 H PHE A 7 -27.517 8.005 -1.557 1.00 0.25 H new ATOM 0 HA PHE A 7 -25.439 6.857 -3.030 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -26.447 9.156 -3.265 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -25.578 9.642 -1.823 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -23.044 9.548 -1.842 1.00 0.65 H new ATOM 0 HD2 PHE A 7 -25.376 9.126 -5.379 1.00 1.15 H new ATOM 0 HE1 PHE A 7 -21.073 10.092 -3.201 1.00 1.10 H new ATOM 0 HE2 PHE A 7 -23.405 9.665 -6.746 1.00 1.61 H new ATOM 0 HZ PHE A 7 -21.249 10.150 -5.657 1.00 1.59 H new ATOM 88 N THR A 8 -24.619 7.703 0.045 1.00 0.16 N ATOM 89 CA THR A 8 -23.601 7.485 1.065 1.00 0.16 C ATOM 90 C THR A 8 -23.475 5.998 1.368 1.00 0.14 C ATOM 91 O THR A 8 -22.402 5.521 1.716 1.00 0.17 O ATOM 92 CB THR A 8 -23.908 8.229 2.366 1.00 0.24 C ATOM 93 OG1 THR A 8 -24.099 9.626 2.107 1.00 0.38 O ATOM 94 CG2 THR A 8 -22.784 8.046 3.375 1.00 0.30 C ATOM 0 H THR A 8 -25.454 8.191 0.370 1.00 0.16 H new ATOM 0 HA THR A 8 -22.665 7.875 0.664 1.00 0.16 H new ATOM 0 HB THR A 8 -24.824 7.811 2.784 1.00 0.24 H new ATOM 0 HG1 THR A 8 -24.296 10.090 2.947 1.00 0.38 H new ATOM 0 HG21 THR A 8 -23.026 8.585 4.291 1.00 0.30 H new ATOM 0 HG22 THR A 8 -22.664 6.986 3.598 1.00 0.30 H new ATOM 0 HG23 THR A 8 -21.855 8.436 2.960 1.00 0.30 H new ATOM 102 N ASP A 9 -24.595 5.276 1.269 1.00 0.16 N ATOM 103 CA ASP A 9 -24.600 3.836 1.500 1.00 0.20 C ATOM 104 C ASP A 9 -23.775 3.195 0.415 1.00 0.18 C ATOM 105 O ASP A 9 -23.109 2.186 0.621 1.00 0.22 O ATOM 106 CB ASP A 9 -26.019 3.283 1.477 1.00 0.29 C ATOM 107 CG ASP A 9 -26.266 2.270 2.577 1.00 1.38 C ATOM 108 OD1 ASP A 9 -26.030 1.068 2.340 1.00 1.56 O ATOM 109 OD2 ASP A 9 -26.696 2.680 3.676 1.00 2.18 O ATOM 0 H ASP A 9 -25.506 5.668 1.031 1.00 0.16 H new ATOM 0 HA ASP A 9 -24.182 3.618 2.483 1.00 0.20 H new ATOM 0 HB2 ASP A 9 -26.727 4.105 1.579 1.00 0.29 H new ATOM 0 HB3 ASP A 9 -26.208 2.817 0.510 1.00 0.29 H new ATOM 114 N ILE A 10 -23.872 3.795 -0.761 1.00 0.17 N ATOM 115 CA ILE A 10 -23.112 3.375 -1.911 1.00 0.19 C ATOM 116 C ILE A 10 -21.647 3.622 -1.615 1.00 0.14 C ATOM 117 O ILE A 10 -20.777 2.818 -1.936 1.00 0.21 O ATOM 118 CB ILE A 10 -23.546 4.189 -3.134 1.00 0.23 C ATOM 119 CG1 ILE A 10 -24.949 3.766 -3.562 1.00 0.28 C ATOM 120 CG2 ILE A 10 -22.551 4.044 -4.276 1.00 0.29 C ATOM 121 CD1 ILE A 10 -25.519 4.599 -4.687 1.00 0.33 C ATOM 0 H ILE A 10 -24.485 4.590 -0.938 1.00 0.17 H new ATOM 0 HA ILE A 10 -23.280 2.318 -2.120 1.00 0.19 H new ATOM 0 HB ILE A 10 -23.567 5.244 -2.862 1.00 0.23 H new ATOM 0 HG12 ILE A 10 -24.925 2.721 -3.872 1.00 0.28 H new ATOM 0 HG13 ILE A 10 -25.616 3.828 -2.702 1.00 0.28 H new ATOM 0 HG21 ILE A 10 -22.888 4.634 -5.129 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -21.572 4.399 -3.953 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -22.479 2.996 -4.565 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -26.517 4.239 -4.936 1.00 0.33 H new ATOM 0 HD12 ILE A 10 -25.576 5.642 -4.375 1.00 0.33 H new ATOM 0 HD13 ILE A 10 -24.875 4.517 -5.563 1.00 0.33 H new ATOM 133 N LEU A 11 -21.405 4.773 -1.004 1.00 0.08 N ATOM 134 CA LEU A 11 -20.077 5.176 -0.590 1.00 0.12 C ATOM 135 C LEU A 11 -19.582 4.233 0.488 1.00 0.12 C ATOM 136 O LEU A 11 -18.404 3.884 0.546 1.00 0.16 O ATOM 137 CB LEU A 11 -20.117 6.616 -0.071 1.00 0.15 C ATOM 138 CG LEU A 11 -20.157 7.693 -1.158 1.00 0.93 C ATOM 139 CD1 LEU A 11 -20.359 9.069 -0.541 1.00 1.36 C ATOM 140 CD2 LEU A 11 -18.881 7.664 -1.987 1.00 1.40 C ATOM 0 H LEU A 11 -22.131 5.454 -0.782 1.00 0.08 H new ATOM 0 HA LEU A 11 -19.393 5.132 -1.438 1.00 0.12 H new ATOM 0 HB2 LEU A 11 -20.993 6.732 0.567 1.00 0.15 H new ATOM 0 HB3 LEU A 11 -19.241 6.785 0.555 1.00 0.15 H new ATOM 0 HG LEU A 11 -21.000 7.484 -1.816 1.00 0.93 H new ATOM 0 HD11 LEU A 11 -20.385 9.821 -1.330 1.00 1.36 H new ATOM 0 HD12 LEU A 11 -21.300 9.087 0.008 1.00 1.36 H new ATOM 0 HD13 LEU A 11 -19.537 9.286 0.141 1.00 1.36 H new ATOM 0 HD21 LEU A 11 -18.928 8.437 -2.754 1.00 1.40 H new ATOM 0 HD22 LEU A 11 -18.023 7.847 -1.340 1.00 1.40 H new ATOM 0 HD23 LEU A 11 -18.777 6.688 -2.461 1.00 1.40 H new ATOM 152 N ALA A 12 -20.509 3.839 1.348 1.00 0.11 N ATOM 153 CA ALA A 12 -20.219 2.919 2.433 1.00 0.14 C ATOM 154 C ALA A 12 -19.905 1.551 1.862 1.00 0.12 C ATOM 155 O ALA A 12 -18.984 0.868 2.307 1.00 0.14 O ATOM 156 CB ALA A 12 -21.401 2.843 3.389 1.00 0.17 C ATOM 0 H ALA A 12 -21.480 4.148 1.312 1.00 0.11 H new ATOM 0 HA ALA A 12 -19.354 3.278 2.991 1.00 0.14 H new ATOM 0 HB1 ALA A 12 -21.171 2.150 4.198 1.00 0.17 H new ATOM 0 HB2 ALA A 12 -21.598 3.832 3.803 1.00 0.17 H new ATOM 0 HB3 ALA A 12 -22.282 2.493 2.851 1.00 0.17 H new ATOM 162 N ALA A 13 -20.691 1.167 0.865 1.00 0.16 N ATOM 163 CA ALA A 13 -20.522 -0.107 0.199 1.00 0.18 C ATOM 164 C ALA A 13 -19.178 -0.154 -0.498 1.00 0.14 C ATOM 165 O ALA A 13 -18.374 -1.027 -0.215 1.00 0.14 O ATOM 166 CB ALA A 13 -21.659 -0.340 -0.782 1.00 0.24 C ATOM 0 H ALA A 13 -21.459 1.731 0.500 1.00 0.16 H new ATOM 0 HA ALA A 13 -20.548 -0.906 0.940 1.00 0.18 H new ATOM 0 HB1 ALA A 13 -21.521 -1.301 -1.277 1.00 0.24 H new ATOM 0 HB2 ALA A 13 -22.608 -0.341 -0.246 1.00 0.24 H new ATOM 0 HB3 ALA A 13 -21.665 0.455 -1.528 1.00 0.24 H new ATOM 172 N ALA A 14 -18.935 0.791 -1.410 1.00 0.15 N ATOM 173 CA ALA A 14 -17.661 0.852 -2.118 1.00 0.17 C ATOM 174 C ALA A 14 -16.529 0.934 -1.129 1.00 0.17 C ATOM 175 O ALA A 14 -15.544 0.223 -1.241 1.00 0.21 O ATOM 176 CB ALA A 14 -17.573 2.056 -3.032 1.00 0.21 C ATOM 0 H ALA A 14 -19.601 1.518 -1.672 1.00 0.15 H new ATOM 0 HA ALA A 14 -17.590 -0.053 -2.721 1.00 0.17 H new ATOM 0 HB1 ALA A 14 -16.607 2.059 -3.538 1.00 0.21 H new ATOM 0 HB2 ALA A 14 -18.371 2.009 -3.773 1.00 0.21 H new ATOM 0 HB3 ALA A 14 -17.678 2.968 -2.444 1.00 0.21 H new ATOM 182 N GLY A 15 -16.669 1.824 -0.163 1.00 0.16 N ATOM 183 CA GLY A 15 -15.636 1.969 0.826 1.00 0.17 C ATOM 184 C GLY A 15 -15.334 0.633 1.441 1.00 0.16 C ATOM 185 O GLY A 15 -14.182 0.290 1.656 1.00 0.17 O ATOM 0 H GLY A 15 -17.473 2.442 -0.049 1.00 0.16 H new ATOM 0 HA2 GLY A 15 -14.737 2.381 0.369 1.00 0.17 H new ATOM 0 HA3 GLY A 15 -15.953 2.672 1.597 1.00 0.17 H new ATOM 189 N ARG A 16 -16.398 -0.118 1.706 1.00 0.19 N ATOM 190 CA ARG A 16 -16.304 -1.449 2.267 1.00 0.21 C ATOM 191 C ARG A 16 -15.788 -2.439 1.231 1.00 0.18 C ATOM 192 O ARG A 16 -15.010 -3.334 1.549 1.00 0.18 O ATOM 193 CB ARG A 16 -17.682 -1.886 2.749 1.00 0.31 C ATOM 194 CG ARG A 16 -18.030 -1.378 4.131 1.00 1.05 C ATOM 195 CD ARG A 16 -17.355 -2.202 5.205 1.00 1.55 C ATOM 196 NE ARG A 16 -16.886 -1.372 6.308 1.00 2.69 N ATOM 197 CZ ARG A 16 -16.913 -1.749 7.582 1.00 3.47 C ATOM 198 NH1 ARG A 16 -17.394 -2.939 7.917 1.00 3.40 N ATOM 199 NH2 ARG A 16 -16.458 -0.934 8.524 1.00 4.53 N ATOM 0 H ARG A 16 -17.355 0.188 1.534 1.00 0.19 H new ATOM 0 HA ARG A 16 -15.604 -1.430 3.102 1.00 0.21 H new ATOM 0 HB2 ARG A 16 -18.433 -1.534 2.042 1.00 0.31 H new ATOM 0 HB3 ARG A 16 -17.729 -2.975 2.749 1.00 0.31 H new ATOM 0 HG2 ARG A 16 -17.726 -0.335 4.225 1.00 1.05 H new ATOM 0 HG3 ARG A 16 -19.111 -1.409 4.271 1.00 1.05 H new ATOM 0 HD2 ARG A 16 -18.053 -2.949 5.583 1.00 1.55 H new ATOM 0 HD3 ARG A 16 -16.513 -2.743 4.773 1.00 1.55 H new ATOM 0 HE ARG A 16 -16.515 -0.447 6.089 1.00 2.69 H new ATOM 0 HH11 ARG A 16 -17.745 -3.569 7.195 1.00 3.40 H new ATOM 0 HH12 ARG A 16 -17.413 -3.224 8.896 1.00 3.40 H new ATOM 0 HH21 ARG A 16 -16.087 -0.018 8.271 1.00 4.53 H new ATOM 0 HH22 ARG A 16 -16.479 -1.223 9.502 1.00 4.53 H new ATOM 213 N ILE A 17 -16.224 -2.261 -0.014 1.00 0.17 N ATOM 214 CA ILE A 17 -15.828 -3.146 -1.094 1.00 0.18 C ATOM 215 C ILE A 17 -14.361 -2.956 -1.337 1.00 0.15 C ATOM 216 O ILE A 17 -13.544 -3.851 -1.172 1.00 0.15 O ATOM 217 CB ILE A 17 -16.600 -2.822 -2.389 1.00 0.21 C ATOM 218 CG1 ILE A 17 -18.075 -3.213 -2.231 1.00 0.23 C ATOM 219 CG2 ILE A 17 -15.952 -3.508 -3.582 1.00 0.23 C ATOM 220 CD1 ILE A 17 -18.787 -3.548 -3.528 1.00 0.28 C ATOM 0 H ILE A 17 -16.853 -1.509 -0.295 1.00 0.17 H new ATOM 0 HA ILE A 17 -16.051 -4.175 -0.814 1.00 0.18 H new ATOM 0 HB ILE A 17 -16.559 -1.749 -2.575 1.00 0.21 H new ATOM 0 HG12 ILE A 17 -18.139 -4.074 -1.565 1.00 0.23 H new ATOM 0 HG13 ILE A 17 -18.603 -2.393 -1.744 1.00 0.23 H new ATOM 0 HG21 ILE A 17 -16.510 -3.268 -4.487 1.00 0.23 H new ATOM 0 HG22 ILE A 17 -14.924 -3.161 -3.687 1.00 0.23 H new ATOM 0 HG23 ILE A 17 -15.957 -4.587 -3.428 1.00 0.23 H new ATOM 0 HD11 ILE A 17 -19.823 -3.812 -3.317 1.00 0.28 H new ATOM 0 HD12 ILE A 17 -18.761 -2.683 -4.191 1.00 0.28 H new ATOM 0 HD13 ILE A 17 -18.289 -4.390 -4.009 1.00 0.28 H new ATOM 232 N PHE A 18 -14.070 -1.749 -1.733 1.00 0.15 N ATOM 233 CA PHE A 18 -12.733 -1.302 -1.997 1.00 0.15 C ATOM 234 C PHE A 18 -11.819 -1.636 -0.822 1.00 0.12 C ATOM 235 O PHE A 18 -10.675 -2.028 -1.017 1.00 0.12 O ATOM 236 CB PHE A 18 -12.801 0.197 -2.229 1.00 0.16 C ATOM 237 CG PHE A 18 -11.479 0.874 -2.335 1.00 0.19 C ATOM 238 CD1 PHE A 18 -10.822 1.018 -3.544 1.00 0.26 C ATOM 239 CD2 PHE A 18 -10.912 1.381 -1.199 1.00 0.19 C ATOM 240 CE1 PHE A 18 -9.601 1.665 -3.604 1.00 0.30 C ATOM 241 CE2 PHE A 18 -9.695 2.032 -1.241 1.00 0.24 C ATOM 242 CZ PHE A 18 -9.036 2.175 -2.448 1.00 0.28 C ATOM 0 H PHE A 18 -14.777 -1.029 -1.885 1.00 0.15 H new ATOM 0 HA PHE A 18 -12.320 -1.801 -2.873 1.00 0.15 H new ATOM 0 HB2 PHE A 18 -13.363 0.384 -3.144 1.00 0.16 H new ATOM 0 HB3 PHE A 18 -13.362 0.652 -1.412 1.00 0.16 H new ATOM 0 HD1 PHE A 18 -11.265 0.623 -4.446 1.00 0.26 H new ATOM 0 HD2 PHE A 18 -11.424 1.271 -0.254 1.00 0.19 H new ATOM 0 HE1 PHE A 18 -9.090 1.772 -4.550 1.00 0.30 H new ATOM 0 HE2 PHE A 18 -9.260 2.428 -0.335 1.00 0.24 H new ATOM 0 HZ PHE A 18 -8.084 2.683 -2.489 1.00 0.28 H new ATOM 252 N GLU A 19 -12.332 -1.471 0.398 1.00 0.11 N ATOM 253 CA GLU A 19 -11.552 -1.768 1.600 1.00 0.11 C ATOM 254 C GLU A 19 -11.166 -3.231 1.645 1.00 0.10 C ATOM 255 O GLU A 19 -9.993 -3.571 1.795 1.00 0.12 O ATOM 256 CB GLU A 19 -12.327 -1.416 2.865 1.00 0.14 C ATOM 257 CG GLU A 19 -11.684 -0.311 3.687 1.00 0.25 C ATOM 258 CD GLU A 19 -10.313 -0.692 4.211 1.00 1.27 C ATOM 259 OE1 GLU A 19 -9.317 -0.458 3.494 1.00 2.30 O ATOM 260 OE2 GLU A 19 -10.234 -1.224 5.338 1.00 1.38 O ATOM 0 H GLU A 19 -13.278 -1.136 0.579 1.00 0.11 H new ATOM 0 HA GLU A 19 -10.650 -1.157 1.556 1.00 0.11 H new ATOM 0 HB2 GLU A 19 -13.337 -1.111 2.589 1.00 0.14 H new ATOM 0 HB3 GLU A 19 -12.421 -2.309 3.483 1.00 0.14 H new ATOM 0 HG2 GLU A 19 -11.598 0.587 3.076 1.00 0.25 H new ATOM 0 HG3 GLU A 19 -12.333 -0.064 4.527 1.00 0.25 H new ATOM 267 N VAL A 20 -12.162 -4.100 1.528 1.00 0.10 N ATOM 268 CA VAL A 20 -11.902 -5.528 1.549 1.00 0.12 C ATOM 269 C VAL A 20 -11.072 -5.873 0.322 1.00 0.10 C ATOM 270 O VAL A 20 -10.334 -6.855 0.296 1.00 0.12 O ATOM 271 CB VAL A 20 -13.204 -6.361 1.583 1.00 0.14 C ATOM 272 CG1 VAL A 20 -14.103 -5.912 2.733 1.00 0.16 C ATOM 273 CG2 VAL A 20 -13.941 -6.268 0.260 1.00 0.14 C ATOM 0 H VAL A 20 -13.143 -3.843 1.419 1.00 0.10 H new ATOM 0 HA VAL A 20 -11.359 -5.777 2.461 1.00 0.12 H new ATOM 0 HB VAL A 20 -12.933 -7.404 1.747 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -15.013 -6.511 2.738 1.00 0.16 H new ATOM 0 HG12 VAL A 20 -13.577 -6.043 3.679 1.00 0.16 H new ATOM 0 HG13 VAL A 20 -14.361 -4.861 2.604 1.00 0.16 H new ATOM 0 HG21 VAL A 20 -14.853 -6.862 0.309 1.00 0.14 H new ATOM 0 HG22 VAL A 20 -14.196 -5.228 0.058 1.00 0.14 H new ATOM 0 HG23 VAL A 20 -13.304 -6.647 -0.539 1.00 0.14 H new ATOM 283 N MET A 21 -11.230 -5.040 -0.700 1.00 0.10 N ATOM 284 CA MET A 21 -10.488 -5.167 -1.937 1.00 0.11 C ATOM 285 C MET A 21 -9.067 -4.689 -1.699 1.00 0.12 C ATOM 286 O MET A 21 -8.124 -5.111 -2.367 1.00 0.16 O ATOM 287 CB MET A 21 -11.147 -4.323 -3.031 1.00 0.15 C ATOM 288 CG MET A 21 -12.442 -4.920 -3.564 1.00 0.16 C ATOM 289 SD MET A 21 -12.190 -5.912 -5.048 1.00 0.28 S ATOM 290 CE MET A 21 -13.856 -6.498 -5.350 1.00 1.66 C ATOM 0 H MET A 21 -11.881 -4.255 -0.688 1.00 0.10 H new ATOM 0 HA MET A 21 -10.481 -6.208 -2.260 1.00 0.11 H new ATOM 0 HB2 MET A 21 -11.351 -3.327 -2.637 1.00 0.15 H new ATOM 0 HB3 MET A 21 -10.446 -4.202 -3.857 1.00 0.15 H new ATOM 0 HG2 MET A 21 -12.897 -5.539 -2.791 1.00 0.16 H new ATOM 0 HG3 MET A 21 -13.145 -4.116 -3.784 1.00 0.16 H new ATOM 0 HE1 MET A 21 -13.864 -7.128 -6.239 1.00 1.66 H new ATOM 0 HE2 MET A 21 -14.199 -7.076 -4.492 1.00 1.66 H new ATOM 0 HE3 MET A 21 -14.519 -5.646 -5.502 1.00 1.66 H new ATOM 300 N VAL A 22 -8.943 -3.791 -0.724 1.00 0.11 N ATOM 301 CA VAL A 22 -7.666 -3.210 -0.366 1.00 0.14 C ATOM 302 C VAL A 22 -6.836 -4.171 0.478 1.00 0.13 C ATOM 303 O VAL A 22 -5.614 -4.223 0.346 1.00 0.17 O ATOM 304 CB VAL A 22 -7.846 -1.865 0.377 1.00 0.19 C ATOM 305 CG1 VAL A 22 -6.664 -1.572 1.294 1.00 0.22 C ATOM 306 CG2 VAL A 22 -8.024 -0.739 -0.628 1.00 0.22 C ATOM 0 H VAL A 22 -9.726 -3.451 -0.166 1.00 0.11 H new ATOM 0 HA VAL A 22 -7.130 -3.018 -1.295 1.00 0.14 H new ATOM 0 HB VAL A 22 -8.738 -1.938 0.999 1.00 0.19 H new ATOM 0 HG11 VAL A 22 -6.823 -0.620 1.800 1.00 0.22 H new ATOM 0 HG12 VAL A 22 -6.573 -2.366 2.035 1.00 0.22 H new ATOM 0 HG13 VAL A 22 -5.749 -1.520 0.703 1.00 0.22 H new ATOM 0 HG21 VAL A 22 -8.150 0.205 -0.098 1.00 0.22 H new ATOM 0 HG22 VAL A 22 -7.144 -0.681 -1.269 1.00 0.22 H new ATOM 0 HG23 VAL A 22 -8.906 -0.933 -1.239 1.00 0.22 H new ATOM 316 N GLU A 23 -7.497 -4.931 1.351 1.00 0.18 N ATOM 317 CA GLU A 23 -6.790 -5.882 2.191 1.00 0.24 C ATOM 318 C GLU A 23 -6.038 -6.877 1.322 1.00 0.25 C ATOM 319 O GLU A 23 -4.877 -7.193 1.582 1.00 0.30 O ATOM 320 CB GLU A 23 -7.753 -6.588 3.146 1.00 0.35 C ATOM 321 CG GLU A 23 -8.421 -7.823 2.568 1.00 1.22 C ATOM 322 CD GLU A 23 -9.359 -8.496 3.550 1.00 2.02 C ATOM 323 OE1 GLU A 23 -8.897 -9.380 4.302 1.00 2.29 O ATOM 324 OE2 GLU A 23 -10.556 -8.139 3.568 1.00 2.64 O ATOM 0 H GLU A 23 -8.507 -4.904 1.490 1.00 0.18 H new ATOM 0 HA GLU A 23 -6.066 -5.344 2.803 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -7.208 -6.873 4.046 1.00 0.35 H new ATOM 0 HB3 GLU A 23 -8.525 -5.882 3.451 1.00 0.35 H new ATOM 0 HG2 GLU A 23 -8.978 -7.544 1.673 1.00 1.22 H new ATOM 0 HG3 GLU A 23 -7.655 -8.534 2.258 1.00 1.22 H new ATOM 331 N GLY A 24 -6.709 -7.369 0.288 1.00 0.26 N ATOM 332 CA GLY A 24 -6.066 -8.284 -0.632 1.00 0.33 C ATOM 333 C GLY A 24 -4.933 -7.588 -1.344 1.00 0.33 C ATOM 334 O GLY A 24 -3.926 -8.205 -1.686 1.00 0.43 O ATOM 0 H GLY A 24 -7.682 -7.152 0.072 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -5.688 -9.151 -0.091 1.00 0.33 H new ATOM 0 HA3 GLY A 24 -6.791 -8.652 -1.358 1.00 0.33 H new ATOM 338 N HIS A 25 -5.107 -6.289 -1.585 1.00 0.27 N ATOM 339 CA HIS A 25 -4.066 -5.500 -2.220 1.00 0.35 C ATOM 340 C HIS A 25 -2.844 -5.507 -1.319 1.00 0.43 C ATOM 341 O HIS A 25 -1.709 -5.564 -1.785 1.00 0.57 O ATOM 342 CB HIS A 25 -4.538 -4.065 -2.470 1.00 0.35 C ATOM 343 CG HIS A 25 -3.529 -3.218 -3.182 1.00 0.48 C ATOM 344 ND1 HIS A 25 -3.325 -3.272 -4.545 1.00 0.64 N ATOM 345 CD2 HIS A 25 -2.664 -2.287 -2.711 1.00 0.52 C ATOM 346 CE1 HIS A 25 -2.377 -2.413 -4.881 1.00 0.74 C ATOM 347 NE2 HIS A 25 -1.961 -1.803 -3.787 1.00 0.67 N ATOM 0 H HIS A 25 -5.953 -5.769 -1.351 1.00 0.27 H new ATOM 0 HA HIS A 25 -3.820 -5.935 -3.189 1.00 0.35 H new ATOM 0 HB2 HIS A 25 -5.457 -4.090 -3.056 1.00 0.35 H new ATOM 0 HB3 HIS A 25 -4.782 -3.600 -1.515 1.00 0.35 H new ATOM 0 HD2 HIS A 25 -2.549 -1.982 -1.681 1.00 0.52 H new ATOM 0 HE1 HIS A 25 -2.006 -2.240 -5.881 1.00 0.74 H new ATOM 0 HE2 HIS A 25 -1.235 -1.088 -3.747 1.00 0.67 H new ATOM 356 N TRP A 26 -3.108 -5.466 -0.013 1.00 0.38 N ATOM 357 CA TRP A 26 -2.077 -5.481 0.998 1.00 0.50 C ATOM 358 C TRP A 26 -1.486 -6.869 1.120 1.00 0.51 C ATOM 359 O TRP A 26 -0.450 -7.071 1.746 1.00 0.61 O ATOM 360 CB TRP A 26 -2.685 -5.055 2.323 1.00 0.60 C ATOM 361 CG TRP A 26 -2.502 -3.606 2.646 1.00 0.59 C ATOM 362 CD1 TRP A 26 -3.449 -2.623 2.608 1.00 0.57 C ATOM 363 CD2 TRP A 26 -1.291 -2.981 3.067 1.00 0.87 C ATOM 364 NE1 TRP A 26 -2.895 -1.422 2.983 1.00 0.80 N ATOM 365 CE2 TRP A 26 -1.569 -1.618 3.270 1.00 0.99 C ATOM 366 CE3 TRP A 26 0.001 -3.449 3.291 1.00 1.12 C ATOM 367 CZ2 TRP A 26 -0.595 -0.716 3.689 1.00 1.35 C ATOM 368 CZ3 TRP A 26 0.966 -2.559 3.706 1.00 1.45 C ATOM 369 CH2 TRP A 26 0.666 -1.204 3.904 1.00 1.56 C ATOM 0 H TRP A 26 -4.054 -5.421 0.365 1.00 0.38 H new ATOM 0 HA TRP A 26 -1.280 -4.791 0.720 1.00 0.50 H new ATOM 0 HB2 TRP A 26 -3.751 -5.280 2.309 1.00 0.60 H new ATOM 0 HB3 TRP A 26 -2.243 -5.652 3.121 1.00 0.60 H new ATOM 0 HD1 TRP A 26 -4.481 -2.768 2.325 1.00 0.57 H new ATOM 0 HE1 TRP A 26 -3.389 -0.532 3.039 1.00 0.80 H new ATOM 0 HE3 TRP A 26 0.242 -4.491 3.142 1.00 1.12 H new ATOM 0 HZ2 TRP A 26 -0.825 0.329 3.839 1.00 1.35 H new ATOM 0 HZ3 TRP A 26 1.972 -2.911 3.882 1.00 1.45 H new ATOM 0 HH2 TRP A 26 1.445 -0.532 4.233 1.00 1.56 H new ATOM 380 N GLU A 27 -2.187 -7.841 0.587 1.00 0.50 N ATOM 381 CA GLU A 27 -1.690 -9.190 0.596 1.00 0.61 C ATOM 382 C GLU A 27 -0.598 -9.324 -0.444 1.00 0.73 C ATOM 383 O GLU A 27 0.441 -9.940 -0.210 1.00 0.86 O ATOM 384 CB GLU A 27 -2.831 -10.172 0.337 1.00 0.64 C ATOM 385 CG GLU A 27 -3.762 -10.350 1.525 1.00 0.62 C ATOM 386 CD GLU A 27 -3.081 -11.017 2.704 1.00 0.71 C ATOM 387 OE1 GLU A 27 -2.435 -10.301 3.499 1.00 0.70 O ATOM 388 OE2 GLU A 27 -3.192 -12.255 2.833 1.00 0.83 O ATOM 0 H GLU A 27 -3.098 -7.721 0.145 1.00 0.50 H new ATOM 0 HA GLU A 27 -1.269 -9.425 1.574 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -3.410 -9.826 -0.519 1.00 0.64 H new ATOM 0 HB3 GLU A 27 -2.411 -11.141 0.067 1.00 0.64 H new ATOM 0 HG2 GLU A 27 -4.142 -9.376 1.833 1.00 0.62 H new ATOM 0 HG3 GLU A 27 -4.622 -10.947 1.222 1.00 0.62 H new ATOM 395 N THR A 28 -0.856 -8.734 -1.599 1.00 0.72 N ATOM 396 CA THR A 28 0.087 -8.763 -2.699 1.00 0.85 C ATOM 397 C THR A 28 1.212 -7.760 -2.488 1.00 0.93 C ATOM 398 O THR A 28 2.260 -7.867 -3.123 1.00 1.10 O ATOM 399 CB THR A 28 -0.598 -8.498 -4.053 1.00 0.84 C ATOM 400 OG1 THR A 28 0.085 -9.209 -5.092 1.00 1.49 O ATOM 401 CG2 THR A 28 -0.615 -7.015 -4.386 1.00 1.30 C ATOM 0 H THR A 28 -1.718 -8.226 -1.798 1.00 0.72 H new ATOM 0 HA THR A 28 0.508 -9.768 -2.721 1.00 0.85 H new ATOM 0 HB THR A 28 -1.628 -8.846 -3.979 1.00 0.84 H new ATOM 0 HG1 THR A 28 -0.356 -9.038 -5.950 1.00 1.49 H new ATOM 0 HG21 THR A 28 -1.105 -6.864 -5.348 1.00 1.30 H new ATOM 0 HG22 THR A 28 -1.160 -6.474 -3.612 1.00 1.30 H new ATOM 0 HG23 THR A 28 0.408 -6.642 -4.438 1.00 1.30 H new ATOM 409 N VAL A 29 0.997 -6.772 -1.608 1.00 0.82 N ATOM 410 CA VAL A 29 2.032 -5.773 -1.373 1.00 0.92 C ATOM 411 C VAL A 29 3.302 -6.438 -0.922 1.00 1.02 C ATOM 412 O VAL A 29 4.391 -5.972 -1.215 1.00 1.19 O ATOM 413 CB VAL A 29 1.666 -4.686 -0.352 1.00 0.81 C ATOM 414 CG1 VAL A 29 0.527 -3.827 -0.865 1.00 0.82 C ATOM 415 CG2 VAL A 29 1.357 -5.301 0.993 1.00 0.65 C ATOM 0 H VAL A 29 0.142 -6.649 -1.066 1.00 0.82 H new ATOM 0 HA VAL A 29 2.155 -5.271 -2.333 1.00 0.92 H new ATOM 0 HB VAL A 29 2.525 -4.029 -0.217 1.00 0.81 H new ATOM 0 HG11 VAL A 29 0.285 -3.064 -0.125 1.00 0.82 H new ATOM 0 HG12 VAL A 29 0.825 -3.347 -1.797 1.00 0.82 H new ATOM 0 HG13 VAL A 29 -0.349 -4.452 -1.042 1.00 0.82 H new ATOM 0 HG21 VAL A 29 1.100 -4.514 1.702 1.00 0.65 H new ATOM 0 HG22 VAL A 29 0.517 -5.989 0.894 1.00 0.65 H new ATOM 0 HG23 VAL A 29 2.230 -5.844 1.354 1.00 0.65 H new ATOM 425 N GLY A 30 3.157 -7.523 -0.190 1.00 0.97 N ATOM 426 CA GLY A 30 4.332 -8.261 0.247 1.00 1.12 C ATOM 427 C GLY A 30 5.311 -8.484 -0.901 1.00 1.36 C ATOM 428 O GLY A 30 6.453 -8.892 -0.690 1.00 1.52 O ATOM 0 H GLY A 30 2.262 -7.909 0.111 1.00 0.97 H new ATOM 0 HA2 GLY A 30 4.828 -7.715 1.049 1.00 1.12 H new ATOM 0 HA3 GLY A 30 4.027 -9.223 0.658 1.00 1.12 H new ATOM 432 N MET A 31 4.841 -8.209 -2.120 1.00 1.40 N ATOM 433 CA MET A 31 5.644 -8.340 -3.327 1.00 1.65 C ATOM 434 C MET A 31 6.096 -6.971 -3.832 1.00 1.73 C ATOM 435 O MET A 31 7.288 -6.668 -3.854 1.00 1.88 O ATOM 436 CB MET A 31 4.829 -9.024 -4.418 1.00 1.76 C ATOM 437 CG MET A 31 4.277 -10.378 -4.011 1.00 1.61 C ATOM 438 SD MET A 31 5.508 -11.416 -3.197 1.00 2.26 S ATOM 439 CE MET A 31 4.579 -12.931 -2.972 1.00 3.02 C ATOM 0 H MET A 31 3.888 -7.888 -2.293 1.00 1.40 H new ATOM 0 HA MET A 31 6.523 -8.937 -3.085 1.00 1.65 H new ATOM 0 HB2 MET A 31 4.001 -8.374 -4.701 1.00 1.76 H new ATOM 0 HB3 MET A 31 5.454 -9.148 -5.302 1.00 1.76 H new ATOM 0 HG2 MET A 31 3.429 -10.234 -3.341 1.00 1.61 H new ATOM 0 HG3 MET A 31 3.901 -10.893 -4.895 1.00 1.61 H new ATOM 0 HE1 MET A 31 5.207 -13.673 -2.479 1.00 3.02 H new ATOM 0 HE2 MET A 31 3.702 -12.732 -2.357 1.00 3.02 H new ATOM 0 HE3 MET A 31 4.262 -13.311 -3.943 1.00 3.02 H new ATOM 449 N LEU A 32 5.133 -6.149 -4.248 1.00 1.67 N ATOM 450 CA LEU A 32 5.434 -4.813 -4.757 1.00 1.80 C ATOM 451 C LEU A 32 6.137 -3.978 -3.696 1.00 1.77 C ATOM 452 O LEU A 32 7.002 -3.161 -4.004 1.00 1.92 O ATOM 453 CB LEU A 32 4.153 -4.114 -5.226 1.00 1.76 C ATOM 454 CG LEU A 32 3.127 -3.826 -4.134 1.00 1.52 C ATOM 455 CD1 LEU A 32 3.329 -2.435 -3.556 1.00 1.59 C ATOM 456 CD2 LEU A 32 1.713 -3.983 -4.675 1.00 1.43 C ATOM 0 H LEU A 32 4.141 -6.385 -4.242 1.00 1.67 H new ATOM 0 HA LEU A 32 6.104 -4.917 -5.611 1.00 1.80 H new ATOM 0 HB2 LEU A 32 4.427 -3.172 -5.701 1.00 1.76 H new ATOM 0 HB3 LEU A 32 3.681 -4.732 -5.990 1.00 1.76 H new ATOM 0 HG LEU A 32 3.271 -4.550 -3.332 1.00 1.52 H new ATOM 0 HD11 LEU A 32 2.586 -2.252 -2.780 1.00 1.59 H new ATOM 0 HD12 LEU A 32 4.328 -2.361 -3.127 1.00 1.59 H new ATOM 0 HD13 LEU A 32 3.218 -1.693 -4.346 1.00 1.59 H new ATOM 0 HD21 LEU A 32 0.995 -3.774 -3.882 1.00 1.43 H new ATOM 0 HD22 LEU A 32 1.559 -3.285 -5.498 1.00 1.43 H new ATOM 0 HD23 LEU A 32 1.571 -5.003 -5.033 1.00 1.43 H new ATOM 468 N PHE A 33 5.760 -4.202 -2.445 1.00 1.58 N ATOM 469 CA PHE A 33 6.340 -3.482 -1.317 1.00 1.55 C ATOM 470 C PHE A 33 7.797 -3.877 -1.163 1.00 1.67 C ATOM 471 O PHE A 33 8.639 -3.070 -0.778 1.00 1.79 O ATOM 472 CB PHE A 33 5.562 -3.774 -0.024 1.00 1.32 C ATOM 473 CG PHE A 33 5.989 -2.954 1.172 1.00 1.38 C ATOM 474 CD1 PHE A 33 6.753 -1.803 1.023 1.00 1.60 C ATOM 475 CD2 PHE A 33 5.611 -3.336 2.450 1.00 1.38 C ATOM 476 CE1 PHE A 33 7.131 -1.058 2.122 1.00 1.70 C ATOM 477 CE2 PHE A 33 5.989 -2.593 3.553 1.00 1.50 C ATOM 478 CZ PHE A 33 6.750 -1.453 3.388 1.00 1.60 C ATOM 0 H PHE A 33 5.048 -4.884 -2.183 1.00 1.58 H new ATOM 0 HA PHE A 33 6.276 -2.411 -1.509 1.00 1.55 H new ATOM 0 HB2 PHE A 33 4.502 -3.599 -0.207 1.00 1.32 H new ATOM 0 HB3 PHE A 33 5.673 -4.831 0.219 1.00 1.32 H new ATOM 0 HD1 PHE A 33 7.055 -1.487 0.035 1.00 1.60 H new ATOM 0 HD2 PHE A 33 5.014 -4.225 2.586 1.00 1.38 H new ATOM 0 HE1 PHE A 33 7.725 -0.166 1.991 1.00 1.70 H new ATOM 0 HE2 PHE A 33 5.689 -2.904 4.543 1.00 1.50 H new ATOM 0 HZ PHE A 33 7.047 -0.871 4.248 1.00 1.60 H new ATOM 488 N ASP A 34 8.078 -5.139 -1.458 1.00 1.68 N ATOM 489 CA ASP A 34 9.432 -5.660 -1.382 1.00 1.83 C ATOM 490 C ASP A 34 10.353 -4.886 -2.315 1.00 2.12 C ATOM 491 O ASP A 34 11.531 -4.687 -2.017 1.00 2.24 O ATOM 492 CB ASP A 34 9.424 -7.138 -1.749 1.00 1.89 C ATOM 493 CG ASP A 34 10.807 -7.680 -2.049 1.00 2.14 C ATOM 494 OD1 ASP A 34 11.476 -8.153 -1.106 1.00 2.18 O ATOM 495 OD2 ASP A 34 11.222 -7.632 -3.226 1.00 2.48 O ATOM 0 H ASP A 34 7.381 -5.822 -1.753 1.00 1.68 H new ATOM 0 HA ASP A 34 9.805 -5.544 -0.364 1.00 1.83 H new ATOM 0 HB2 ASP A 34 8.986 -7.708 -0.930 1.00 1.89 H new ATOM 0 HB3 ASP A 34 8.784 -7.287 -2.619 1.00 1.89 H new ATOM 500 N SER A 35 9.809 -4.453 -3.446 1.00 2.27 N ATOM 501 CA SER A 35 10.579 -3.682 -4.412 1.00 2.60 C ATOM 502 C SER A 35 10.783 -2.268 -3.886 1.00 2.71 C ATOM 503 O SER A 35 11.490 -1.458 -4.483 1.00 3.04 O ATOM 504 CB SER A 35 9.862 -3.645 -5.764 1.00 2.65 C ATOM 505 OG SER A 35 10.619 -2.928 -6.723 1.00 3.17 O ATOM 0 H SER A 35 8.840 -4.623 -3.716 1.00 2.27 H new ATOM 0 HA SER A 35 11.549 -4.158 -4.553 1.00 2.60 H new ATOM 0 HB2 SER A 35 9.692 -4.662 -6.117 1.00 2.65 H new ATOM 0 HB3 SER A 35 8.883 -3.180 -5.647 1.00 2.65 H new ATOM 0 HG SER A 35 11.251 -2.336 -6.265 1.00 3.17 H new ATOM 511 N LEU A 36 10.145 -1.992 -2.752 1.00 2.48 N ATOM 512 CA LEU A 36 10.227 -0.690 -2.105 1.00 2.64 C ATOM 513 C LEU A 36 10.661 -0.854 -0.654 1.00 2.36 C ATOM 514 O LEU A 36 10.686 0.105 0.118 1.00 2.41 O ATOM 515 CB LEU A 36 8.873 0.013 -2.184 1.00 2.80 C ATOM 516 CG LEU A 36 8.047 -0.348 -3.418 1.00 2.42 C ATOM 517 CD1 LEU A 36 6.611 0.124 -3.264 1.00 2.53 C ATOM 518 CD2 LEU A 36 8.673 0.239 -4.673 1.00 2.66 C ATOM 0 H LEU A 36 9.558 -2.664 -2.258 1.00 2.48 H new ATOM 0 HA LEU A 36 10.969 -0.079 -2.620 1.00 2.64 H new ATOM 0 HB2 LEU A 36 8.297 -0.232 -1.292 1.00 2.80 H new ATOM 0 HB3 LEU A 36 9.035 1.091 -2.173 1.00 2.80 H new ATOM 0 HG LEU A 36 8.039 -1.434 -3.515 1.00 2.42 H new ATOM 0 HD11 LEU A 36 6.042 -0.144 -4.154 1.00 2.53 H new ATOM 0 HD12 LEU A 36 6.163 -0.351 -2.391 1.00 2.53 H new ATOM 0 HD13 LEU A 36 6.596 1.206 -3.136 1.00 2.53 H new ATOM 0 HD21 LEU A 36 8.070 -0.030 -5.540 1.00 2.66 H new ATOM 0 HD22 LEU A 36 8.717 1.324 -4.584 1.00 2.66 H new ATOM 0 HD23 LEU A 36 9.681 -0.157 -4.796 1.00 2.66 H new ATOM 530 N GLY A 37 10.998 -2.089 -0.298 1.00 2.15 N ATOM 531 CA GLY A 37 11.469 -2.390 1.041 1.00 1.97 C ATOM 532 C GLY A 37 12.932 -2.652 0.936 1.00 2.17 C ATOM 533 O GLY A 37 13.760 -2.023 1.596 1.00 2.46 O ATOM 0 H GLY A 37 10.952 -2.895 -0.921 1.00 2.15 H new ATOM 0 HA2 GLY A 37 11.273 -1.557 1.716 1.00 1.97 H new ATOM 0 HA3 GLY A 37 10.949 -3.258 1.447 1.00 1.97 H new ATOM 621 N ILE A 43 18.792 -4.967 -7.936 1.00 4.83 N ATOM 622 CA ILE A 43 19.180 -4.216 -9.120 1.00 5.13 C ATOM 623 C ILE A 43 20.265 -3.205 -8.777 1.00 5.47 C ATOM 624 O ILE A 43 21.197 -2.999 -9.550 1.00 6.14 O ATOM 625 CB ILE A 43 17.979 -3.473 -9.736 1.00 4.73 C ATOM 626 CG1 ILE A 43 16.838 -4.453 -10.023 1.00 4.70 C ATOM 627 CG2 ILE A 43 18.401 -2.743 -11.004 1.00 5.16 C ATOM 628 CD1 ILE A 43 15.599 -3.801 -10.602 1.00 4.63 C ATOM 0 HA ILE A 43 19.559 -4.933 -9.848 1.00 5.13 H new ATOM 0 HB ILE A 43 17.620 -2.732 -9.021 1.00 4.73 H new ATOM 0 HG12 ILE A 43 17.193 -5.215 -10.716 1.00 4.70 H new ATOM 0 HG13 ILE A 43 16.569 -4.963 -9.098 1.00 4.70 H new ATOM 0 HG21 ILE A 43 17.542 -2.223 -11.428 1.00 5.16 H new ATOM 0 HG22 ILE A 43 19.181 -2.020 -10.765 1.00 5.16 H new ATOM 0 HG23 ILE A 43 18.783 -3.463 -11.728 1.00 5.16 H new ATOM 0 HD11 ILE A 43 14.837 -4.560 -10.778 1.00 4.63 H new ATOM 0 HD12 ILE A 43 15.217 -3.059 -9.901 1.00 4.63 H new ATOM 0 HD13 ILE A 43 15.850 -3.315 -11.544 1.00 4.63 H new ATOM 640 N ASN A 44 20.127 -2.569 -7.617 1.00 5.18 N ATOM 641 CA ASN A 44 21.111 -1.587 -7.169 1.00 5.77 C ATOM 642 C ASN A 44 22.490 -2.225 -7.054 1.00 6.52 C ATOM 643 O ASN A 44 23.493 -1.615 -7.416 1.00 7.25 O ATOM 644 CB ASN A 44 20.699 -0.986 -5.828 1.00 5.52 C ATOM 645 CG ASN A 44 19.899 0.289 -5.994 1.00 5.43 C ATOM 646 OD1 ASN A 44 20.450 1.390 -5.979 1.00 6.04 O ATOM 647 ND2 ASN A 44 18.593 0.144 -6.161 1.00 4.85 N ATOM 0 H ASN A 44 19.349 -2.714 -6.974 1.00 5.18 H new ATOM 0 HA ASN A 44 21.155 -0.789 -7.910 1.00 5.77 H new ATOM 0 HB2 ASN A 44 20.108 -1.714 -5.272 1.00 5.52 H new ATOM 0 HB3 ASN A 44 21.590 -0.779 -5.235 1.00 5.52 H new ATOM 0 HD21 ASN A 44 18.000 0.965 -6.284 1.00 4.85 H new ATOM 0 HD22 ASN A 44 18.180 -0.789 -6.167 1.00 4.85 H new ATOM 654 N ARG A 45 22.531 -3.445 -6.529 1.00 6.45 N ATOM 655 CA ARG A 45 23.786 -4.175 -6.383 1.00 7.27 C ATOM 656 C ARG A 45 24.415 -4.439 -7.737 1.00 7.88 C ATOM 657 O ARG A 45 25.588 -4.135 -7.958 1.00 8.68 O ATOM 658 CB ARG A 45 23.558 -5.504 -5.668 1.00 7.14 C ATOM 659 CG ARG A 45 23.673 -5.416 -4.161 1.00 7.36 C ATOM 660 CD ARG A 45 25.089 -5.071 -3.725 1.00 7.91 C ATOM 661 NE ARG A 45 26.064 -6.036 -4.228 1.00 8.42 N ATOM 662 CZ ARG A 45 27.356 -6.011 -3.916 1.00 9.23 C ATOM 663 NH1 ARG A 45 27.831 -5.076 -3.106 1.00 9.60 N ATOM 664 NH2 ARG A 45 28.177 -6.926 -4.418 1.00 9.82 N ATOM 0 H ARG A 45 21.709 -3.950 -6.197 1.00 6.45 H new ATOM 0 HA ARG A 45 24.460 -3.558 -5.789 1.00 7.27 H new ATOM 0 HB2 ARG A 45 22.568 -5.879 -5.926 1.00 7.14 H new ATOM 0 HB3 ARG A 45 24.281 -6.232 -6.036 1.00 7.14 H new ATOM 0 HG2 ARG A 45 22.982 -4.660 -3.787 1.00 7.36 H new ATOM 0 HG3 ARG A 45 23.377 -6.366 -3.717 1.00 7.36 H new ATOM 0 HD2 ARG A 45 25.347 -4.074 -4.083 1.00 7.91 H new ATOM 0 HD3 ARG A 45 25.137 -5.041 -2.636 1.00 7.91 H new ATOM 0 HE ARG A 45 25.735 -6.771 -4.854 1.00 8.42 H new ATOM 0 HH11 ARG A 45 27.204 -4.371 -2.718 1.00 9.60 H new ATOM 0 HH12 ARG A 45 28.823 -5.062 -2.870 1.00 9.60 H new ATOM 0 HH21 ARG A 45 27.816 -7.647 -5.042 1.00 9.82 H new ATOM 0 HH22 ARG A 45 29.168 -6.908 -4.179 1.00 9.82 H new ATOM 678 N ASN A 46 23.630 -5.009 -8.642 1.00 7.60 N ATOM 679 CA ASN A 46 24.126 -5.314 -9.967 1.00 8.22 C ATOM 680 C ASN A 46 24.557 -4.028 -10.647 1.00 8.45 C ATOM 681 O ASN A 46 25.538 -3.995 -11.390 1.00 9.20 O ATOM 682 CB ASN A 46 23.045 -6.022 -10.792 1.00 7.95 C ATOM 683 CG ASN A 46 22.612 -7.337 -10.178 1.00 8.02 C ATOM 684 OD1 ASN A 46 23.247 -8.371 -10.384 1.00 8.72 O ATOM 685 ND2 ASN A 46 21.518 -7.305 -9.428 1.00 7.37 N ATOM 0 H ASN A 46 22.656 -5.266 -8.480 1.00 7.60 H new ATOM 0 HA ASN A 46 24.983 -5.983 -9.888 1.00 8.22 H new ATOM 0 HB2 ASN A 46 22.179 -5.367 -10.887 1.00 7.95 H new ATOM 0 HB3 ASN A 46 23.421 -6.202 -11.799 1.00 7.95 H new ATOM 0 HD21 ASN A 46 21.171 -8.161 -8.995 1.00 7.37 H new ATOM 0 HD22 ASN A 46 21.024 -6.424 -9.285 1.00 7.37 H new ATOM 692 N ALA A 47 23.805 -2.971 -10.377 1.00 7.85 N ATOM 693 CA ALA A 47 24.103 -1.656 -10.924 1.00 8.12 C ATOM 694 C ALA A 47 25.406 -1.130 -10.334 1.00 8.87 C ATOM 695 O ALA A 47 26.231 -0.550 -11.034 1.00 9.50 O ATOM 696 CB ALA A 47 22.961 -0.693 -10.635 1.00 7.44 C ATOM 0 H ALA A 47 22.979 -2.999 -9.779 1.00 7.85 H new ATOM 0 HA ALA A 47 24.217 -1.740 -12.005 1.00 8.12 H new ATOM 0 HB1 ALA A 47 23.197 0.287 -11.050 1.00 7.44 H new ATOM 0 HB2 ALA A 47 22.045 -1.068 -11.090 1.00 7.44 H new ATOM 0 HB3 ALA A 47 22.822 -0.607 -9.557 1.00 7.44 H new ATOM 702 N TYR A 48 25.578 -1.357 -9.034 1.00 8.85 N ATOM 703 CA TYR A 48 26.767 -0.917 -8.315 1.00 9.62 C ATOM 704 C TYR A 48 28.007 -1.607 -8.861 1.00 10.45 C ATOM 705 O TYR A 48 29.126 -1.120 -8.700 1.00 11.25 O ATOM 706 CB TYR A 48 26.622 -1.223 -6.826 1.00 9.38 C ATOM 707 CG TYR A 48 27.012 -0.070 -5.928 1.00 9.74 C ATOM 708 CD1 TYR A 48 26.146 0.996 -5.721 1.00 9.60 C ATOM 709 CD2 TYR A 48 28.244 -0.050 -5.285 1.00 10.35 C ATOM 710 CE1 TYR A 48 26.496 2.050 -4.899 1.00 10.10 C ATOM 711 CE2 TYR A 48 28.601 1.001 -4.462 1.00 10.80 C ATOM 712 CZ TYR A 48 27.724 2.048 -4.272 1.00 10.68 C ATOM 713 OH TYR A 48 28.075 3.095 -3.451 1.00 11.26 O ATOM 0 H TYR A 48 24.899 -1.849 -8.453 1.00 8.85 H new ATOM 0 HA TYR A 48 26.874 0.159 -8.453 1.00 9.62 H new ATOM 0 HB2 TYR A 48 25.588 -1.499 -6.620 1.00 9.38 H new ATOM 0 HB3 TYR A 48 27.238 -2.088 -6.580 1.00 9.38 H new ATOM 0 HD1 TYR A 48 25.183 1.001 -6.211 1.00 9.60 H new ATOM 0 HD2 TYR A 48 28.933 -0.869 -5.431 1.00 10.35 H new ATOM 0 HE1 TYR A 48 25.811 2.871 -4.748 1.00 10.10 H new ATOM 0 HE2 TYR A 48 29.562 1.002 -3.970 1.00 10.80 H new ATOM 0 HH TYR A 48 28.971 2.939 -3.087 1.00 11.26 H new ATOM 723 N GLY A 49 27.789 -2.756 -9.491 1.00 10.32 N ATOM 724 CA GLY A 49 28.882 -3.517 -10.076 1.00 11.16 C ATOM 725 C GLY A 49 29.770 -2.684 -10.988 1.00 11.87 C ATOM 726 O GLY A 49 30.815 -3.154 -11.441 1.00 12.64 O ATOM 0 H GLY A 49 26.868 -3.178 -9.608 1.00 10.32 H new ATOM 0 HA2 GLY A 49 29.489 -3.942 -9.277 1.00 11.16 H new ATOM 0 HA3 GLY A 49 28.472 -4.353 -10.643 1.00 11.16 H new ATOM 730 N SER A 50 29.357 -1.448 -11.259 1.00 11.66 N ATOM 731 CA SER A 50 30.131 -0.548 -12.112 1.00 12.32 C ATOM 732 C SER A 50 29.673 0.898 -11.937 1.00 12.14 C ATOM 733 O SER A 50 30.479 1.827 -11.989 1.00 12.80 O ATOM 734 CB SER A 50 30.004 -0.963 -13.578 1.00 12.35 C ATOM 735 OG SER A 50 30.770 -0.116 -14.417 1.00 12.96 O ATOM 0 H SER A 50 28.491 -1.046 -10.900 1.00 11.66 H new ATOM 0 HA SER A 50 31.177 -0.617 -11.813 1.00 12.32 H new ATOM 0 HB2 SER A 50 30.336 -1.994 -13.697 1.00 12.35 H new ATOM 0 HB3 SER A 50 28.957 -0.928 -13.879 1.00 12.35 H new ATOM 0 HG SER A 50 30.673 -0.404 -15.349 1.00 12.96 H new ATOM 741 N MET A 51 28.373 1.081 -11.729 1.00 11.31 N ATOM 742 CA MET A 51 27.804 2.411 -11.535 1.00 11.18 C ATOM 743 C MET A 51 28.180 2.961 -10.166 1.00 11.47 C ATOM 744 O MET A 51 28.319 4.170 -9.984 1.00 11.79 O ATOM 745 CB MET A 51 26.283 2.356 -11.652 1.00 10.23 C ATOM 746 CG MET A 51 25.788 1.890 -13.012 1.00 10.00 C ATOM 747 SD MET A 51 26.146 3.071 -14.325 1.00 10.24 S ATOM 748 CE MET A 51 25.327 2.292 -15.715 1.00 10.49 C ATOM 0 H MET A 51 27.692 0.323 -11.690 1.00 11.31 H new ATOM 0 HA MET A 51 28.207 3.067 -12.307 1.00 11.18 H new ATOM 0 HB2 MET A 51 25.893 1.687 -10.885 1.00 10.23 H new ATOM 0 HB3 MET A 51 25.876 3.346 -11.448 1.00 10.23 H new ATOM 0 HG2 MET A 51 26.250 0.933 -13.254 1.00 10.00 H new ATOM 0 HG3 MET A 51 24.712 1.721 -12.964 1.00 10.00 H new ATOM 0 HE1 MET A 51 25.459 2.906 -16.606 1.00 10.49 H new ATOM 0 HE2 MET A 51 25.759 1.306 -15.886 1.00 10.49 H new ATOM 0 HE3 MET A 51 24.263 2.189 -15.500 1.00 10.49 H new ATOM 758 N GLY A 52 28.344 2.057 -9.205 1.00 11.45 N ATOM 759 CA GLY A 52 28.696 2.459 -7.857 1.00 11.79 C ATOM 760 C GLY A 52 30.161 2.804 -7.734 1.00 12.77 C ATOM 761 O GLY A 52 30.660 3.056 -6.637 1.00 12.99 O ATOM 0 H GLY A 52 28.239 1.051 -9.337 1.00 11.45 H new ATOM 0 HA2 GLY A 52 28.095 3.321 -7.567 1.00 11.79 H new ATOM 0 HA3 GLY A 52 28.454 1.654 -7.164 1.00 11.79 H new