USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=6 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 169:sc= -0.473 (180deg=-0.809) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.033) 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= -1.36 K(o=-1.4,f=-3.8!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 TYR OH : rot 104:sc= 0.935 USER MOD Single : A 50 SER OG : rot -10:sc= 0.851 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 6 -28.734 7.485 0.539 1.00 0.51 N ATOM 53 CA VAL A 6 -28.489 6.331 -0.298 1.00 0.33 C ATOM 54 C VAL A 6 -27.124 6.431 -0.976 1.00 0.26 C ATOM 55 O VAL A 6 -26.409 5.441 -1.107 1.00 0.27 O ATOM 56 CB VAL A 6 -29.591 6.209 -1.355 1.00 0.44 C ATOM 57 CG1 VAL A 6 -29.285 7.063 -2.572 1.00 0.98 C ATOM 58 CG2 VAL A 6 -29.802 4.756 -1.742 1.00 1.25 C ATOM 0 HA VAL A 6 -28.495 5.442 0.332 1.00 0.33 H new ATOM 0 HB VAL A 6 -30.518 6.582 -0.920 1.00 0.44 H new ATOM 0 HG11 VAL A 6 -30.086 6.954 -3.303 1.00 0.98 H new ATOM 0 HG12 VAL A 6 -29.206 8.108 -2.273 1.00 0.98 H new ATOM 0 HG13 VAL A 6 -28.343 6.741 -3.015 1.00 0.98 H new ATOM 0 HG21 VAL A 6 -30.589 4.690 -2.494 1.00 1.25 H new ATOM 0 HG22 VAL A 6 -28.876 4.350 -2.149 1.00 1.25 H new ATOM 0 HG23 VAL A 6 -30.093 4.183 -0.861 1.00 1.25 H new ATOM 68 N PHE A 7 -26.762 7.635 -1.402 1.00 0.25 N ATOM 69 CA PHE A 7 -25.478 7.853 -2.050 1.00 0.22 C ATOM 70 C PHE A 7 -24.355 7.513 -1.081 1.00 0.17 C ATOM 71 O PHE A 7 -23.274 7.084 -1.484 1.00 0.19 O ATOM 72 CB PHE A 7 -25.364 9.308 -2.517 1.00 0.28 C ATOM 73 CG PHE A 7 -24.123 9.598 -3.312 1.00 0.66 C ATOM 74 CD1 PHE A 7 -22.905 9.769 -2.678 1.00 0.65 C ATOM 75 CD2 PHE A 7 -24.176 9.708 -4.693 1.00 1.15 C ATOM 76 CE1 PHE A 7 -21.761 10.043 -3.402 1.00 1.10 C ATOM 77 CE2 PHE A 7 -23.036 9.981 -5.426 1.00 1.61 C ATOM 78 CZ PHE A 7 -21.827 10.149 -4.778 1.00 1.59 C ATOM 0 H PHE A 7 -27.338 8.472 -1.310 1.00 0.25 H new ATOM 0 HA PHE A 7 -25.399 7.206 -2.923 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -26.237 9.554 -3.122 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -25.386 9.962 -1.645 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -22.848 9.687 -1.603 1.00 0.65 H new ATOM 0 HD2 PHE A 7 -25.119 9.579 -5.202 1.00 1.15 H new ATOM 0 HE1 PHE A 7 -20.817 10.174 -2.894 1.00 1.10 H new ATOM 0 HE2 PHE A 7 -23.090 10.063 -6.502 1.00 1.61 H new ATOM 0 HZ PHE A 7 -20.934 10.363 -5.347 1.00 1.59 H new ATOM 88 N THR A 8 -24.628 7.704 0.204 1.00 0.16 N ATOM 89 CA THR A 8 -23.652 7.420 1.244 1.00 0.16 C ATOM 90 C THR A 8 -23.491 5.923 1.412 1.00 0.14 C ATOM 91 O THR A 8 -22.407 5.435 1.710 1.00 0.17 O ATOM 92 CB THR A 8 -24.073 8.021 2.583 1.00 0.24 C ATOM 93 OG1 THR A 8 -24.370 9.415 2.429 1.00 0.38 O ATOM 94 CG2 THR A 8 -22.988 7.838 3.634 1.00 0.30 C ATOM 0 H THR A 8 -25.521 8.056 0.550 1.00 0.16 H new ATOM 0 HA THR A 8 -22.707 7.869 0.937 1.00 0.16 H new ATOM 0 HB THR A 8 -24.967 7.496 2.919 1.00 0.24 H new ATOM 0 HG1 THR A 8 -24.640 9.789 3.293 1.00 0.38 H new ATOM 0 HG21 THR A 8 -23.317 8.276 4.576 1.00 0.30 H new ATOM 0 HG22 THR A 8 -22.795 6.775 3.776 1.00 0.30 H new ATOM 0 HG23 THR A 8 -22.074 8.332 3.304 1.00 0.30 H new ATOM 102 N ASP A 9 -24.597 5.201 1.263 1.00 0.16 N ATOM 103 CA ASP A 9 -24.574 3.758 1.367 1.00 0.20 C ATOM 104 C ASP A 9 -23.725 3.223 0.255 1.00 0.18 C ATOM 105 O ASP A 9 -22.925 2.314 0.428 1.00 0.22 O ATOM 106 CB ASP A 9 -25.980 3.179 1.280 1.00 0.29 C ATOM 107 CG ASP A 9 -26.382 2.702 -0.107 1.00 1.38 C ATOM 108 OD1 ASP A 9 -25.735 1.769 -0.624 1.00 1.56 O ATOM 109 OD2 ASP A 9 -27.322 3.283 -0.691 1.00 2.18 O ATOM 0 H ASP A 9 -25.517 5.597 1.070 1.00 0.16 H new ATOM 0 HA ASP A 9 -24.161 3.470 2.334 1.00 0.20 H new ATOM 0 HB2 ASP A 9 -26.058 2.343 1.975 1.00 0.29 H new ATOM 0 HB3 ASP A 9 -26.692 3.936 1.610 1.00 0.29 H new ATOM 114 N ILE A 10 -23.948 3.803 -0.900 1.00 0.17 N ATOM 115 CA ILE A 10 -23.200 3.480 -2.081 1.00 0.19 C ATOM 116 C ILE A 10 -21.735 3.709 -1.782 1.00 0.14 C ATOM 117 O ILE A 10 -20.848 3.029 -2.297 1.00 0.21 O ATOM 118 CB ILE A 10 -23.653 4.405 -3.215 1.00 0.23 C ATOM 119 CG1 ILE A 10 -25.080 4.050 -3.622 1.00 0.28 C ATOM 120 CG2 ILE A 10 -22.703 4.329 -4.402 1.00 0.29 C ATOM 121 CD1 ILE A 10 -25.650 4.945 -4.700 1.00 0.33 C ATOM 0 H ILE A 10 -24.661 4.518 -1.043 1.00 0.17 H new ATOM 0 HA ILE A 10 -23.360 2.443 -2.378 1.00 0.19 H new ATOM 0 HB ILE A 10 -23.635 5.435 -2.859 1.00 0.23 H new ATOM 0 HG12 ILE A 10 -25.102 3.018 -3.971 1.00 0.28 H new ATOM 0 HG13 ILE A 10 -25.722 4.102 -2.743 1.00 0.28 H new ATOM 0 HG21 ILE A 10 -23.051 4.996 -5.190 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -21.703 4.629 -4.088 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -22.673 3.307 -4.779 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -26.667 4.630 -4.935 1.00 0.33 H new ATOM 0 HD12 ILE A 10 -25.662 5.976 -4.348 1.00 0.33 H new ATOM 0 HD13 ILE A 10 -25.032 4.875 -5.595 1.00 0.33 H new ATOM 133 N LEU A 11 -21.519 4.695 -0.927 1.00 0.08 N ATOM 134 CA LEU A 11 -20.187 5.074 -0.492 1.00 0.12 C ATOM 135 C LEU A 11 -19.677 4.096 0.549 1.00 0.12 C ATOM 136 O LEU A 11 -18.495 3.759 0.591 1.00 0.16 O ATOM 137 CB LEU A 11 -20.198 6.496 0.072 1.00 0.15 C ATOM 138 CG LEU A 11 -20.167 7.611 -0.975 1.00 0.93 C ATOM 139 CD1 LEU A 11 -20.282 8.972 -0.306 1.00 1.36 C ATOM 140 CD2 LEU A 11 -18.894 7.529 -1.806 1.00 1.40 C ATOM 0 H LEU A 11 -22.265 5.256 -0.515 1.00 0.08 H new ATOM 0 HA LEU A 11 -19.517 5.047 -1.352 1.00 0.12 H new ATOM 0 HB2 LEU A 11 -21.091 6.620 0.685 1.00 0.15 H new ATOM 0 HB3 LEU A 11 -19.339 6.615 0.732 1.00 0.15 H new ATOM 0 HG LEU A 11 -21.020 7.482 -1.641 1.00 0.93 H new ATOM 0 HD11 LEU A 11 -20.258 9.754 -1.065 1.00 1.36 H new ATOM 0 HD12 LEU A 11 -21.221 9.029 0.244 1.00 1.36 H new ATOM 0 HD13 LEU A 11 -19.449 9.110 0.383 1.00 1.36 H new ATOM 0 HD21 LEU A 11 -18.890 8.330 -2.545 1.00 1.40 H new ATOM 0 HD22 LEU A 11 -18.027 7.632 -1.154 1.00 1.40 H new ATOM 0 HD23 LEU A 11 -18.853 6.566 -2.315 1.00 1.40 H new ATOM 152 N ALA A 12 -20.594 3.663 1.397 1.00 0.11 N ATOM 153 CA ALA A 12 -20.287 2.729 2.466 1.00 0.14 C ATOM 154 C ALA A 12 -19.910 1.378 1.891 1.00 0.12 C ATOM 155 O ALA A 12 -18.889 0.792 2.251 1.00 0.14 O ATOM 156 CB ALA A 12 -21.478 2.601 3.404 1.00 0.17 C ATOM 0 H ALA A 12 -21.572 3.949 1.364 1.00 0.11 H new ATOM 0 HA ALA A 12 -19.437 3.108 3.034 1.00 0.14 H new ATOM 0 HB1 ALA A 12 -21.239 1.899 4.202 1.00 0.17 H new ATOM 0 HB2 ALA A 12 -21.708 3.575 3.835 1.00 0.17 H new ATOM 0 HB3 ALA A 12 -22.342 2.237 2.848 1.00 0.17 H new ATOM 162 N ALA A 13 -20.755 0.895 0.996 1.00 0.16 N ATOM 163 CA ALA A 13 -20.542 -0.375 0.339 1.00 0.18 C ATOM 164 C ALA A 13 -19.250 -0.340 -0.461 1.00 0.14 C ATOM 165 O ALA A 13 -18.380 -1.172 -0.256 1.00 0.14 O ATOM 166 CB ALA A 13 -21.733 -0.703 -0.551 1.00 0.24 C ATOM 0 H ALA A 13 -21.607 1.376 0.707 1.00 0.16 H new ATOM 0 HA ALA A 13 -20.451 -1.160 1.090 1.00 0.18 H new ATOM 0 HB1 ALA A 13 -21.566 -1.661 -1.043 1.00 0.24 H new ATOM 0 HB2 ALA A 13 -22.636 -0.759 0.056 1.00 0.24 H new ATOM 0 HB3 ALA A 13 -21.850 0.076 -1.304 1.00 0.24 H new ATOM 172 N ALA A 14 -19.128 0.638 -1.362 1.00 0.15 N ATOM 173 CA ALA A 14 -17.924 0.780 -2.178 1.00 0.17 C ATOM 174 C ALA A 14 -16.697 0.916 -1.300 1.00 0.17 C ATOM 175 O ALA A 14 -15.670 0.305 -1.562 1.00 0.21 O ATOM 176 CB ALA A 14 -18.019 1.985 -3.091 1.00 0.21 C ATOM 0 H ALA A 14 -19.846 1.340 -1.543 1.00 0.15 H new ATOM 0 HA ALA A 14 -17.837 -0.119 -2.788 1.00 0.17 H new ATOM 0 HB1 ALA A 14 -17.109 2.064 -3.685 1.00 0.21 H new ATOM 0 HB2 ALA A 14 -18.877 1.872 -3.754 1.00 0.21 H new ATOM 0 HB3 ALA A 14 -18.140 2.887 -2.491 1.00 0.21 H new ATOM 182 N GLY A 15 -16.802 1.744 -0.270 1.00 0.16 N ATOM 183 CA GLY A 15 -15.693 1.926 0.632 1.00 0.17 C ATOM 184 C GLY A 15 -15.306 0.610 1.245 1.00 0.16 C ATOM 185 O GLY A 15 -14.129 0.294 1.372 1.00 0.17 O ATOM 0 H GLY A 15 -17.634 2.290 -0.047 1.00 0.16 H new ATOM 0 HA2 GLY A 15 -14.844 2.350 0.096 1.00 0.17 H new ATOM 0 HA3 GLY A 15 -15.963 2.635 1.414 1.00 0.17 H new ATOM 189 N ARG A 16 -16.325 -0.155 1.618 1.00 0.19 N ATOM 190 CA ARG A 16 -16.150 -1.467 2.202 1.00 0.21 C ATOM 191 C ARG A 16 -15.663 -2.454 1.153 1.00 0.18 C ATOM 192 O ARG A 16 -14.884 -3.356 1.448 1.00 0.18 O ATOM 193 CB ARG A 16 -17.474 -1.939 2.787 1.00 0.31 C ATOM 194 CG ARG A 16 -17.722 -1.442 4.194 1.00 1.05 C ATOM 195 CD ARG A 16 -17.259 -2.452 5.219 1.00 1.55 C ATOM 196 NE ARG A 16 -16.853 -1.809 6.459 1.00 2.69 N ATOM 197 CZ ARG A 16 -16.638 -2.463 7.597 1.00 3.47 C ATOM 198 NH1 ARG A 16 -16.788 -3.779 7.649 1.00 3.40 N ATOM 199 NH2 ARG A 16 -16.271 -1.800 8.686 1.00 4.53 N ATOM 0 H ARG A 16 -17.301 0.125 1.520 1.00 0.19 H new ATOM 0 HA ARG A 16 -15.402 -1.409 2.993 1.00 0.21 H new ATOM 0 HB2 ARG A 16 -18.287 -1.604 2.143 1.00 0.31 H new ATOM 0 HB3 ARG A 16 -17.495 -3.029 2.786 1.00 0.31 H new ATOM 0 HG2 ARG A 16 -17.198 -0.498 4.347 1.00 1.05 H new ATOM 0 HG3 ARG A 16 -18.785 -1.243 4.330 1.00 1.05 H new ATOM 0 HD2 ARG A 16 -18.063 -3.160 5.422 1.00 1.55 H new ATOM 0 HD3 ARG A 16 -16.424 -3.025 4.815 1.00 1.55 H new ATOM 0 HE ARG A 16 -16.726 -0.797 6.456 1.00 2.69 H new ATOM 0 HH11 ARG A 16 -17.069 -4.294 6.814 1.00 3.40 H new ATOM 0 HH12 ARG A 16 -16.622 -4.277 8.524 1.00 3.40 H new ATOM 0 HH21 ARG A 16 -16.153 -0.787 8.651 1.00 4.53 H new ATOM 0 HH22 ARG A 16 -16.106 -2.303 9.558 1.00 4.53 H new ATOM 213 N ILE A 17 -16.130 -2.268 -0.078 1.00 0.17 N ATOM 214 CA ILE A 17 -15.751 -3.136 -1.173 1.00 0.18 C ATOM 215 C ILE A 17 -14.286 -2.937 -1.430 1.00 0.15 C ATOM 216 O ILE A 17 -13.467 -3.837 -1.302 1.00 0.15 O ATOM 217 CB ILE A 17 -16.547 -2.796 -2.453 1.00 0.21 C ATOM 218 CG1 ILE A 17 -18.001 -3.256 -2.299 1.00 0.23 C ATOM 219 CG2 ILE A 17 -15.884 -3.409 -3.677 1.00 0.23 C ATOM 220 CD1 ILE A 17 -18.707 -3.586 -3.600 1.00 0.28 C ATOM 0 H ILE A 17 -16.773 -1.520 -0.336 1.00 0.17 H new ATOM 0 HA ILE A 17 -15.968 -4.171 -0.909 1.00 0.18 H new ATOM 0 HB ILE A 17 -16.550 -1.716 -2.598 1.00 0.21 H new ATOM 0 HG12 ILE A 17 -18.022 -4.137 -1.657 1.00 0.23 H new ATOM 0 HG13 ILE A 17 -18.562 -2.475 -1.786 1.00 0.23 H new ATOM 0 HG21 ILE A 17 -16.460 -3.158 -4.567 1.00 0.23 H new ATOM 0 HG22 ILE A 17 -14.872 -3.017 -3.777 1.00 0.23 H new ATOM 0 HG23 ILE A 17 -15.844 -4.492 -3.565 1.00 0.23 H new ATOM 0 HD11 ILE A 17 -19.729 -3.901 -3.390 1.00 0.28 H new ATOM 0 HD12 ILE A 17 -18.724 -2.703 -4.239 1.00 0.28 H new ATOM 0 HD13 ILE A 17 -18.176 -4.391 -4.108 1.00 0.28 H new ATOM 232 N PHE A 18 -13.997 -1.711 -1.774 1.00 0.15 N ATOM 233 CA PHE A 18 -12.663 -1.254 -2.046 1.00 0.15 C ATOM 234 C PHE A 18 -11.741 -1.584 -0.886 1.00 0.12 C ATOM 235 O PHE A 18 -10.601 -1.990 -1.083 1.00 0.12 O ATOM 236 CB PHE A 18 -12.736 0.248 -2.260 1.00 0.16 C ATOM 237 CG PHE A 18 -11.411 0.933 -2.366 1.00 0.19 C ATOM 238 CD1 PHE A 18 -10.772 1.350 -1.222 1.00 0.19 C ATOM 239 CD2 PHE A 18 -10.818 1.174 -3.595 1.00 0.26 C ATOM 240 CE1 PHE A 18 -9.555 2.002 -1.286 1.00 0.24 C ATOM 241 CE2 PHE A 18 -9.599 1.821 -3.671 1.00 0.30 C ATOM 242 CZ PHE A 18 -8.967 2.237 -2.515 1.00 0.28 C ATOM 0 H PHE A 18 -14.704 -0.983 -1.875 1.00 0.15 H new ATOM 0 HA PHE A 18 -12.261 -1.747 -2.931 1.00 0.15 H new ATOM 0 HB2 PHE A 18 -13.304 0.444 -3.170 1.00 0.16 H new ATOM 0 HB3 PHE A 18 -13.293 0.691 -1.435 1.00 0.16 H new ATOM 0 HD1 PHE A 18 -11.227 1.165 -0.260 1.00 0.19 H new ATOM 0 HD2 PHE A 18 -11.312 0.854 -4.500 1.00 0.26 H new ATOM 0 HE1 PHE A 18 -9.065 2.327 -0.380 1.00 0.24 H new ATOM 0 HE2 PHE A 18 -9.141 2.001 -4.632 1.00 0.30 H new ATOM 0 HZ PHE A 18 -8.015 2.745 -2.571 1.00 0.28 H new ATOM 252 N GLU A 19 -12.250 -1.406 0.327 1.00 0.11 N ATOM 253 CA GLU A 19 -11.467 -1.673 1.526 1.00 0.11 C ATOM 254 C GLU A 19 -11.053 -3.127 1.597 1.00 0.10 C ATOM 255 O GLU A 19 -9.872 -3.436 1.729 1.00 0.12 O ATOM 256 CB GLU A 19 -12.244 -1.298 2.785 1.00 0.14 C ATOM 257 CG GLU A 19 -11.716 -0.053 3.479 1.00 0.25 C ATOM 258 CD GLU A 19 -12.525 0.316 4.708 1.00 1.27 C ATOM 259 OE1 GLU A 19 -13.517 1.061 4.564 1.00 2.30 O ATOM 260 OE2 GLU A 19 -12.165 -0.140 5.813 1.00 1.38 O ATOM 0 H GLU A 19 -13.199 -1.079 0.506 1.00 0.11 H new ATOM 0 HA GLU A 19 -10.570 -1.056 1.469 1.00 0.11 H new ATOM 0 HB2 GLU A 19 -13.290 -1.141 2.523 1.00 0.14 H new ATOM 0 HB3 GLU A 19 -12.212 -2.134 3.484 1.00 0.14 H new ATOM 0 HG2 GLU A 19 -10.677 -0.215 3.767 1.00 0.25 H new ATOM 0 HG3 GLU A 19 -11.726 0.781 2.778 1.00 0.25 H new ATOM 267 N VAL A 20 -12.028 -4.019 1.513 1.00 0.10 N ATOM 268 CA VAL A 20 -11.738 -5.441 1.570 1.00 0.12 C ATOM 269 C VAL A 20 -10.916 -5.814 0.349 1.00 0.10 C ATOM 270 O VAL A 20 -10.144 -6.773 0.357 1.00 0.12 O ATOM 271 CB VAL A 20 -13.024 -6.292 1.636 1.00 0.14 C ATOM 272 CG1 VAL A 20 -13.874 -5.897 2.840 1.00 0.16 C ATOM 273 CG2 VAL A 20 -13.818 -6.154 0.352 1.00 0.14 C ATOM 0 H VAL A 20 -13.015 -3.786 1.406 1.00 0.10 H new ATOM 0 HA VAL A 20 -11.178 -5.648 2.482 1.00 0.12 H new ATOM 0 HB VAL A 20 -12.737 -7.337 1.753 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -14.775 -6.510 2.866 1.00 0.16 H new ATOM 0 HG12 VAL A 20 -13.303 -6.052 3.755 1.00 0.16 H new ATOM 0 HG13 VAL A 20 -14.152 -4.846 2.760 1.00 0.16 H new ATOM 0 HG21 VAL A 20 -14.721 -6.761 0.416 1.00 0.14 H new ATOM 0 HG22 VAL A 20 -14.092 -5.109 0.204 1.00 0.14 H new ATOM 0 HG23 VAL A 20 -13.212 -6.493 -0.489 1.00 0.14 H new ATOM 283 N MET A 21 -11.107 -5.027 -0.706 1.00 0.10 N ATOM 284 CA MET A 21 -10.385 -5.194 -1.949 1.00 0.11 C ATOM 285 C MET A 21 -8.949 -4.760 -1.739 1.00 0.12 C ATOM 286 O MET A 21 -8.020 -5.281 -2.355 1.00 0.16 O ATOM 287 CB MET A 21 -11.028 -4.340 -3.041 1.00 0.15 C ATOM 288 CG MET A 21 -12.325 -4.919 -3.591 1.00 0.16 C ATOM 289 SD MET A 21 -12.101 -5.766 -5.168 1.00 0.28 S ATOM 290 CE MET A 21 -11.014 -7.107 -4.689 1.00 1.66 C ATOM 0 H MET A 21 -11.772 -4.254 -0.716 1.00 0.10 H new ATOM 0 HA MET A 21 -10.416 -6.239 -2.257 1.00 0.11 H new ATOM 0 HB2 MET A 21 -11.226 -3.345 -2.642 1.00 0.15 H new ATOM 0 HB3 MET A 21 -10.319 -4.220 -3.860 1.00 0.15 H new ATOM 0 HG2 MET A 21 -12.742 -5.617 -2.865 1.00 0.16 H new ATOM 0 HG3 MET A 21 -13.052 -4.116 -3.715 1.00 0.16 H new ATOM 0 HE1 MET A 21 -10.942 -7.826 -5.505 1.00 1.66 H new ATOM 0 HE2 MET A 21 -10.023 -6.711 -4.466 1.00 1.66 H new ATOM 0 HE3 MET A 21 -11.414 -7.602 -3.804 1.00 1.66 H new ATOM 300 N VAL A 22 -8.792 -3.786 -0.846 1.00 0.11 N ATOM 301 CA VAL A 22 -7.491 -3.241 -0.529 1.00 0.14 C ATOM 302 C VAL A 22 -6.718 -4.182 0.380 1.00 0.13 C ATOM 303 O VAL A 22 -5.550 -4.477 0.131 1.00 0.17 O ATOM 304 CB VAL A 22 -7.598 -1.850 0.123 1.00 0.19 C ATOM 305 CG1 VAL A 22 -6.341 -1.517 0.918 1.00 0.22 C ATOM 306 CG2 VAL A 22 -7.844 -0.804 -0.947 1.00 0.22 C ATOM 0 H VAL A 22 -9.562 -3.360 -0.330 1.00 0.11 H new ATOM 0 HA VAL A 22 -6.951 -3.132 -1.470 1.00 0.14 H new ATOM 0 HB VAL A 22 -8.437 -1.856 0.819 1.00 0.19 H new ATOM 0 HG11 VAL A 22 -6.445 -0.529 1.367 1.00 0.22 H new ATOM 0 HG12 VAL A 22 -6.200 -2.259 1.703 1.00 0.22 H new ATOM 0 HG13 VAL A 22 -5.477 -1.524 0.253 1.00 0.22 H new ATOM 0 HG21 VAL A 22 -7.919 0.180 -0.484 1.00 0.22 H new ATOM 0 HG22 VAL A 22 -7.017 -0.808 -1.657 1.00 0.22 H new ATOM 0 HG23 VAL A 22 -8.773 -1.031 -1.471 1.00 0.22 H new ATOM 316 N GLU A 23 -7.373 -4.652 1.436 1.00 0.18 N ATOM 317 CA GLU A 23 -6.742 -5.564 2.366 1.00 0.24 C ATOM 318 C GLU A 23 -6.261 -6.786 1.617 1.00 0.25 C ATOM 319 O GLU A 23 -5.137 -7.251 1.810 1.00 0.30 O ATOM 320 CB GLU A 23 -7.725 -5.959 3.459 1.00 0.35 C ATOM 321 CG GLU A 23 -8.355 -4.769 4.153 1.00 1.22 C ATOM 322 CD GLU A 23 -7.385 -4.041 5.062 1.00 2.02 C ATOM 323 OE1 GLU A 23 -7.152 -4.523 6.191 1.00 2.29 O ATOM 324 OE2 GLU A 23 -6.858 -2.987 4.646 1.00 2.64 O ATOM 0 H GLU A 23 -8.338 -4.414 1.664 1.00 0.18 H new ATOM 0 HA GLU A 23 -5.888 -5.075 2.835 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -8.511 -6.577 3.026 1.00 0.35 H new ATOM 0 HB3 GLU A 23 -7.209 -6.572 4.198 1.00 0.35 H new ATOM 0 HG2 GLU A 23 -8.734 -4.075 3.403 1.00 1.22 H new ATOM 0 HG3 GLU A 23 -9.211 -5.106 4.737 1.00 1.22 H new ATOM 331 N GLY A 24 -7.126 -7.292 0.751 1.00 0.26 N ATOM 332 CA GLY A 24 -6.778 -8.440 -0.050 1.00 0.33 C ATOM 333 C GLY A 24 -5.657 -8.111 -1.004 1.00 0.33 C ATOM 334 O GLY A 24 -4.870 -8.985 -1.371 1.00 0.43 O ATOM 0 H GLY A 24 -8.064 -6.925 0.591 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -6.479 -9.264 0.598 1.00 0.33 H new ATOM 0 HA3 GLY A 24 -7.651 -8.776 -0.610 1.00 0.33 H new ATOM 338 N HIS A 25 -5.583 -6.844 -1.415 1.00 0.27 N ATOM 339 CA HIS A 25 -4.525 -6.418 -2.319 1.00 0.35 C ATOM 340 C HIS A 25 -3.180 -6.672 -1.672 1.00 0.43 C ATOM 341 O HIS A 25 -2.270 -7.223 -2.293 1.00 0.57 O ATOM 342 CB HIS A 25 -4.640 -4.936 -2.664 1.00 0.35 C ATOM 343 CG HIS A 25 -3.701 -4.510 -3.749 1.00 0.48 C ATOM 344 ND1 HIS A 25 -3.624 -5.141 -4.972 1.00 0.64 N ATOM 345 CD2 HIS A 25 -2.778 -3.518 -3.782 1.00 0.52 C ATOM 346 CE1 HIS A 25 -2.695 -4.559 -5.710 1.00 0.74 C ATOM 347 NE2 HIS A 25 -2.169 -3.570 -5.011 1.00 0.67 N ATOM 0 H HIS A 25 -6.234 -6.109 -1.139 1.00 0.27 H new ATOM 0 HA HIS A 25 -4.622 -6.991 -3.241 1.00 0.35 H new ATOM 0 HB2 HIS A 25 -5.663 -4.719 -2.972 1.00 0.35 H new ATOM 0 HB3 HIS A 25 -4.444 -4.345 -1.769 1.00 0.35 H new ATOM 0 HD2 HIS A 25 -2.562 -2.817 -2.989 1.00 0.52 H new ATOM 0 HE1 HIS A 25 -2.414 -4.844 -6.713 1.00 0.74 H new ATOM 0 HE2 HIS A 25 -1.429 -2.945 -5.332 1.00 0.67 H new ATOM 356 N TRP A 26 -3.064 -6.267 -0.409 1.00 0.38 N ATOM 357 CA TRP A 26 -1.826 -6.440 0.321 1.00 0.50 C ATOM 358 C TRP A 26 -1.661 -7.871 0.806 1.00 0.51 C ATOM 359 O TRP A 26 -0.582 -8.275 1.222 1.00 0.61 O ATOM 360 CB TRP A 26 -1.725 -5.472 1.490 1.00 0.60 C ATOM 361 CG TRP A 26 -1.861 -4.039 1.094 1.00 0.59 C ATOM 362 CD1 TRP A 26 -2.993 -3.284 1.094 1.00 0.57 C ATOM 363 CD2 TRP A 26 -0.817 -3.195 0.638 1.00 0.87 C ATOM 364 NE1 TRP A 26 -2.708 -2.008 0.668 1.00 0.80 N ATOM 365 CE2 TRP A 26 -1.370 -1.931 0.381 1.00 0.99 C ATOM 366 CE3 TRP A 26 0.536 -3.397 0.428 1.00 1.12 C ATOM 367 CZ2 TRP A 26 -0.601 -0.865 -0.081 1.00 1.35 C ATOM 368 CZ3 TRP A 26 1.303 -2.349 -0.028 1.00 1.45 C ATOM 369 CH2 TRP A 26 0.734 -1.092 -0.279 1.00 1.56 C ATOM 0 H TRP A 26 -3.812 -5.820 0.121 1.00 0.38 H new ATOM 0 HA TRP A 26 -1.016 -6.219 -0.374 1.00 0.50 H new ATOM 0 HB2 TRP A 26 -2.499 -5.714 2.219 1.00 0.60 H new ATOM 0 HB3 TRP A 26 -0.765 -5.613 1.986 1.00 0.60 H new ATOM 0 HD1 TRP A 26 -3.972 -3.635 1.386 1.00 0.57 H new ATOM 0 HE1 TRP A 26 -3.380 -1.246 0.580 1.00 0.80 H new ATOM 0 HE3 TRP A 26 0.983 -4.362 0.619 1.00 1.12 H new ATOM 0 HZ2 TRP A 26 -1.041 0.102 -0.275 1.00 1.35 H new ATOM 0 HZ3 TRP A 26 2.360 -2.497 -0.195 1.00 1.45 H new ATOM 0 HH2 TRP A 26 1.361 -0.288 -0.635 1.00 1.56 H new ATOM 380 N GLU A 27 -2.732 -8.639 0.794 1.00 0.50 N ATOM 381 CA GLU A 27 -2.619 -10.027 1.188 1.00 0.61 C ATOM 382 C GLU A 27 -1.704 -10.709 0.212 1.00 0.73 C ATOM 383 O GLU A 27 -0.913 -11.586 0.558 1.00 0.86 O ATOM 384 CB GLU A 27 -3.979 -10.714 1.168 1.00 0.64 C ATOM 385 CG GLU A 27 -4.872 -10.348 2.342 1.00 0.62 C ATOM 386 CD GLU A 27 -4.301 -10.796 3.672 1.00 0.71 C ATOM 387 OE1 GLU A 27 -3.504 -10.035 4.262 1.00 0.70 O ATOM 388 OE2 GLU A 27 -4.647 -11.908 4.124 1.00 0.83 O ATOM 0 H GLU A 27 -3.667 -8.335 0.523 1.00 0.50 H new ATOM 0 HA GLU A 27 -2.227 -10.086 2.203 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -4.491 -10.457 0.241 1.00 0.64 H new ATOM 0 HB3 GLU A 27 -3.829 -11.794 1.161 1.00 0.64 H new ATOM 0 HG2 GLU A 27 -5.018 -9.268 2.359 1.00 0.62 H new ATOM 0 HG3 GLU A 27 -5.854 -10.800 2.202 1.00 0.62 H new ATOM 395 N THR A 28 -1.839 -10.276 -1.021 1.00 0.72 N ATOM 396 CA THR A 28 -1.060 -10.794 -2.108 1.00 0.85 C ATOM 397 C THR A 28 0.360 -10.263 -2.057 1.00 0.93 C ATOM 398 O THR A 28 1.304 -10.930 -2.482 1.00 1.10 O ATOM 399 CB THR A 28 -1.691 -10.410 -3.446 1.00 0.84 C ATOM 400 OG1 THR A 28 -3.102 -10.655 -3.416 1.00 1.49 O ATOM 401 CG2 THR A 28 -1.063 -11.200 -4.563 1.00 1.30 C ATOM 0 H THR A 28 -2.500 -9.548 -1.293 1.00 0.72 H new ATOM 0 HA THR A 28 -1.038 -11.880 -2.013 1.00 0.85 H new ATOM 0 HB THR A 28 -1.517 -9.348 -3.619 1.00 0.84 H new ATOM 0 HG1 THR A 28 -3.496 -10.404 -4.277 1.00 1.49 H new ATOM 0 HG21 THR A 28 -1.521 -10.917 -5.511 1.00 1.30 H new ATOM 0 HG22 THR A 28 0.006 -10.991 -4.600 1.00 1.30 H new ATOM 0 HG23 THR A 28 -1.219 -12.265 -4.388 1.00 1.30 H new ATOM 409 N VAL A 29 0.505 -9.048 -1.533 1.00 0.82 N ATOM 410 CA VAL A 29 1.807 -8.412 -1.467 1.00 0.92 C ATOM 411 C VAL A 29 2.769 -9.138 -0.558 1.00 1.02 C ATOM 412 O VAL A 29 3.950 -9.225 -0.856 1.00 1.19 O ATOM 413 CB VAL A 29 1.720 -6.932 -1.091 1.00 0.81 C ATOM 414 CG1 VAL A 29 0.705 -6.251 -1.992 1.00 0.82 C ATOM 415 CG2 VAL A 29 1.431 -6.741 0.387 1.00 0.65 C ATOM 0 H VAL A 29 -0.261 -8.492 -1.152 1.00 0.82 H new ATOM 0 HA VAL A 29 2.207 -8.473 -2.479 1.00 0.92 H new ATOM 0 HB VAL A 29 2.688 -6.457 -1.253 1.00 0.81 H new ATOM 0 HG11 VAL A 29 0.637 -5.195 -1.730 1.00 0.82 H new ATOM 0 HG12 VAL A 29 1.018 -6.348 -3.031 1.00 0.82 H new ATOM 0 HG13 VAL A 29 -0.270 -6.721 -1.862 1.00 0.82 H new ATOM 0 HG21 VAL A 29 1.377 -5.676 0.613 1.00 0.65 H new ATOM 0 HG22 VAL A 29 0.481 -7.213 0.636 1.00 0.65 H new ATOM 0 HG23 VAL A 29 2.227 -7.197 0.975 1.00 0.65 H new ATOM 425 N GLY A 30 2.283 -9.668 0.546 1.00 0.97 N ATOM 426 CA GLY A 30 3.166 -10.411 1.426 1.00 1.12 C ATOM 427 C GLY A 30 3.970 -11.437 0.644 1.00 1.36 C ATOM 428 O GLY A 30 4.919 -12.030 1.158 1.00 1.52 O ATOM 0 H GLY A 30 1.312 -9.603 0.851 1.00 0.97 H new ATOM 0 HA2 GLY A 30 3.842 -9.724 1.935 1.00 1.12 H new ATOM 0 HA3 GLY A 30 2.581 -10.912 2.197 1.00 1.12 H new ATOM 432 N MET A 31 3.570 -11.635 -0.614 1.00 1.40 N ATOM 433 CA MET A 31 4.234 -12.555 -1.519 1.00 1.65 C ATOM 434 C MET A 31 5.062 -11.797 -2.556 1.00 1.73 C ATOM 435 O MET A 31 6.292 -11.856 -2.548 1.00 1.88 O ATOM 436 CB MET A 31 3.199 -13.405 -2.244 1.00 1.76 C ATOM 437 CG MET A 31 2.025 -13.817 -1.374 1.00 1.61 C ATOM 438 SD MET A 31 2.537 -14.677 0.127 1.00 2.26 S ATOM 439 CE MET A 31 0.948 -15.019 0.879 1.00 3.02 C ATOM 0 H MET A 31 2.771 -11.155 -1.029 1.00 1.40 H new ATOM 0 HA MET A 31 4.895 -13.190 -0.929 1.00 1.65 H new ATOM 0 HB2 MET A 31 2.824 -12.850 -3.104 1.00 1.76 H new ATOM 0 HB3 MET A 31 3.685 -14.301 -2.630 1.00 1.76 H new ATOM 0 HG2 MET A 31 1.451 -12.931 -1.102 1.00 1.61 H new ATOM 0 HG3 MET A 31 1.361 -14.463 -1.949 1.00 1.61 H new ATOM 0 HE1 MET A 31 1.097 -15.550 1.819 1.00 3.02 H new ATOM 0 HE2 MET A 31 0.427 -14.081 1.070 1.00 3.02 H new ATOM 0 HE3 MET A 31 0.352 -15.635 0.206 1.00 3.02 H new ATOM 449 N LEU A 32 4.373 -11.084 -3.452 1.00 1.67 N ATOM 450 CA LEU A 32 5.043 -10.321 -4.501 1.00 1.80 C ATOM 451 C LEU A 32 5.977 -9.283 -3.901 1.00 1.77 C ATOM 452 O LEU A 32 7.034 -8.987 -4.453 1.00 1.92 O ATOM 453 CB LEU A 32 4.021 -9.657 -5.435 1.00 1.76 C ATOM 454 CG LEU A 32 3.145 -8.577 -4.803 1.00 1.52 C ATOM 455 CD1 LEU A 32 3.813 -7.213 -4.899 1.00 1.59 C ATOM 456 CD2 LEU A 32 1.776 -8.550 -5.464 1.00 1.43 C ATOM 0 H LEU A 32 3.355 -11.021 -3.469 1.00 1.67 H new ATOM 0 HA LEU A 32 5.640 -11.015 -5.092 1.00 1.80 H new ATOM 0 HB2 LEU A 32 4.558 -9.217 -6.275 1.00 1.76 H new ATOM 0 HB3 LEU A 32 3.372 -10.432 -5.842 1.00 1.76 H new ATOM 0 HG LEU A 32 3.015 -8.817 -3.748 1.00 1.52 H new ATOM 0 HD11 LEU A 32 3.170 -6.460 -4.442 1.00 1.59 H new ATOM 0 HD12 LEU A 32 4.769 -7.239 -4.377 1.00 1.59 H new ATOM 0 HD13 LEU A 32 3.978 -6.962 -5.947 1.00 1.59 H new ATOM 0 HD21 LEU A 32 1.164 -7.775 -5.002 1.00 1.43 H new ATOM 0 HD22 LEU A 32 1.889 -8.337 -6.527 1.00 1.43 H new ATOM 0 HD23 LEU A 32 1.292 -9.518 -5.337 1.00 1.43 H new ATOM 468 N PHE A 33 5.576 -8.743 -2.763 1.00 1.58 N ATOM 469 CA PHE A 33 6.369 -7.733 -2.068 1.00 1.55 C ATOM 470 C PHE A 33 7.619 -8.373 -1.487 1.00 1.67 C ATOM 471 O PHE A 33 8.702 -7.799 -1.519 1.00 1.79 O ATOM 472 CB PHE A 33 5.547 -7.061 -0.955 1.00 1.32 C ATOM 473 CG PHE A 33 6.211 -5.872 -0.304 1.00 1.38 C ATOM 474 CD1 PHE A 33 7.313 -5.252 -0.877 1.00 1.60 C ATOM 475 CD2 PHE A 33 5.717 -5.370 0.891 1.00 1.38 C ATOM 476 CE1 PHE A 33 7.906 -4.161 -0.272 1.00 1.70 C ATOM 477 CE2 PHE A 33 6.308 -4.279 1.500 1.00 1.50 C ATOM 478 CZ PHE A 33 7.403 -3.674 0.917 1.00 1.60 C ATOM 0 H PHE A 33 4.702 -8.986 -2.296 1.00 1.58 H new ATOM 0 HA PHE A 33 6.659 -6.964 -2.784 1.00 1.55 H new ATOM 0 HB2 PHE A 33 4.591 -6.742 -1.371 1.00 1.32 H new ATOM 0 HB3 PHE A 33 5.329 -7.803 -0.187 1.00 1.32 H new ATOM 0 HD1 PHE A 33 7.712 -5.628 -1.808 1.00 1.60 H new ATOM 0 HD2 PHE A 33 4.859 -5.838 1.352 1.00 1.38 H new ATOM 0 HE1 PHE A 33 8.763 -3.689 -0.729 1.00 1.70 H new ATOM 0 HE2 PHE A 33 5.913 -3.900 2.431 1.00 1.50 H new ATOM 0 HZ PHE A 33 7.865 -2.821 1.391 1.00 1.60 H new ATOM 488 N ASP A 34 7.442 -9.579 -0.968 1.00 1.68 N ATOM 489 CA ASP A 34 8.522 -10.337 -0.360 1.00 1.83 C ATOM 490 C ASP A 34 9.674 -10.549 -1.334 1.00 2.12 C ATOM 491 O ASP A 34 10.843 -10.508 -0.948 1.00 2.24 O ATOM 492 CB ASP A 34 7.981 -11.684 0.112 1.00 1.89 C ATOM 493 CG ASP A 34 9.080 -12.665 0.470 1.00 2.14 C ATOM 494 OD1 ASP A 34 9.511 -12.672 1.642 1.00 2.18 O ATOM 495 OD2 ASP A 34 9.510 -13.427 -0.422 1.00 2.48 O ATOM 0 H ASP A 34 6.542 -10.060 -0.957 1.00 1.68 H new ATOM 0 HA ASP A 34 8.909 -9.771 0.488 1.00 1.83 H new ATOM 0 HB2 ASP A 34 7.341 -11.529 0.981 1.00 1.89 H new ATOM 0 HB3 ASP A 34 7.357 -12.114 -0.671 1.00 1.89 H new ATOM 500 N SER A 35 9.337 -10.778 -2.598 1.00 2.27 N ATOM 501 CA SER A 35 10.342 -11.006 -3.629 1.00 2.60 C ATOM 502 C SER A 35 11.283 -9.813 -3.747 1.00 2.71 C ATOM 503 O SER A 35 12.453 -9.965 -4.097 1.00 3.04 O ATOM 504 CB SER A 35 9.672 -11.282 -4.976 1.00 2.65 C ATOM 505 OG SER A 35 10.635 -11.538 -5.982 1.00 3.17 O ATOM 0 H SER A 35 8.374 -10.811 -2.934 1.00 2.27 H new ATOM 0 HA SER A 35 10.928 -11.878 -3.341 1.00 2.60 H new ATOM 0 HB2 SER A 35 9.002 -12.137 -4.884 1.00 2.65 H new ATOM 0 HB3 SER A 35 9.060 -10.427 -5.263 1.00 2.65 H new ATOM 0 HG SER A 35 10.181 -11.713 -6.833 1.00 3.17 H new ATOM 511 N LEU A 36 10.766 -8.625 -3.452 1.00 2.48 N ATOM 512 CA LEU A 36 11.566 -7.408 -3.520 1.00 2.64 C ATOM 513 C LEU A 36 11.342 -6.537 -2.289 1.00 2.36 C ATOM 514 O LEU A 36 11.407 -5.310 -2.362 1.00 2.41 O ATOM 515 CB LEU A 36 11.248 -6.615 -4.792 1.00 2.80 C ATOM 516 CG LEU A 36 9.772 -6.284 -5.004 1.00 2.42 C ATOM 517 CD1 LEU A 36 9.622 -4.976 -5.764 1.00 2.53 C ATOM 518 CD2 LEU A 36 9.077 -7.411 -5.751 1.00 2.66 C ATOM 0 H LEU A 36 9.798 -8.479 -3.164 1.00 2.48 H new ATOM 0 HA LEU A 36 12.615 -7.703 -3.548 1.00 2.64 H new ATOM 0 HB2 LEU A 36 11.813 -5.683 -4.770 1.00 2.80 H new ATOM 0 HB3 LEU A 36 11.603 -7.182 -5.652 1.00 2.80 H new ATOM 0 HG LEU A 36 9.302 -6.172 -4.027 1.00 2.42 H new ATOM 0 HD11 LEU A 36 8.564 -4.757 -5.906 1.00 2.53 H new ATOM 0 HD12 LEU A 36 10.087 -4.170 -5.196 1.00 2.53 H new ATOM 0 HD13 LEU A 36 10.108 -5.062 -6.736 1.00 2.53 H new ATOM 0 HD21 LEU A 36 8.026 -7.159 -5.894 1.00 2.66 H new ATOM 0 HD22 LEU A 36 9.552 -7.551 -6.722 1.00 2.66 H new ATOM 0 HD23 LEU A 36 9.154 -8.332 -5.173 1.00 2.66 H new ATOM 530 N GLY A 37 11.081 -7.183 -1.156 1.00 2.15 N ATOM 531 CA GLY A 37 10.868 -6.467 0.081 1.00 1.97 C ATOM 532 C GLY A 37 11.901 -6.882 1.088 1.00 2.17 C ATOM 533 O GLY A 37 12.539 -6.072 1.730 1.00 2.46 O ATOM 0 H GLY A 37 11.014 -8.198 -1.077 1.00 2.15 H new ATOM 0 HA2 GLY A 37 10.927 -5.393 -0.094 1.00 1.97 H new ATOM 0 HA3 GLY A 37 9.869 -6.673 0.464 1.00 1.97 H new ATOM 621 N ILE A 43 14.069 0.379 0.496 1.00 4.83 N ATOM 622 CA ILE A 43 14.107 1.015 -0.813 1.00 5.13 C ATOM 623 C ILE A 43 12.722 1.015 -1.437 1.00 5.47 C ATOM 624 O ILE A 43 12.318 1.987 -2.072 1.00 6.14 O ATOM 625 CB ILE A 43 15.091 0.310 -1.764 1.00 4.73 C ATOM 626 CG1 ILE A 43 16.492 0.272 -1.143 1.00 4.70 C ATOM 627 CG2 ILE A 43 15.112 1.014 -3.113 1.00 5.16 C ATOM 628 CD1 ILE A 43 17.543 -0.358 -2.034 1.00 4.63 C ATOM 0 HA ILE A 43 14.449 2.039 -0.665 1.00 5.13 H new ATOM 0 HB ILE A 43 14.760 -0.717 -1.920 1.00 4.73 H new ATOM 0 HG12 ILE A 43 16.799 1.289 -0.900 1.00 4.70 H new ATOM 0 HG13 ILE A 43 16.448 -0.280 -0.204 1.00 4.70 H new ATOM 0 HG21 ILE A 43 15.811 0.507 -3.777 1.00 5.16 H new ATOM 0 HG22 ILE A 43 14.114 0.991 -3.551 1.00 5.16 H new ATOM 0 HG23 ILE A 43 15.426 2.049 -2.978 1.00 5.16 H new ATOM 0 HD11 ILE A 43 18.506 -0.347 -1.524 1.00 4.63 H new ATOM 0 HD12 ILE A 43 17.262 -1.387 -2.257 1.00 4.63 H new ATOM 0 HD13 ILE A 43 17.618 0.207 -2.963 1.00 4.63 H new ATOM 640 N ASN A 44 11.999 -0.089 -1.264 1.00 5.18 N ATOM 641 CA ASN A 44 10.646 -0.192 -1.795 1.00 5.77 C ATOM 642 C ASN A 44 9.765 0.909 -1.212 1.00 6.52 C ATOM 643 O ASN A 44 8.932 1.482 -1.910 1.00 7.25 O ATOM 644 CB ASN A 44 10.048 -1.564 -1.486 1.00 5.52 C ATOM 645 CG ASN A 44 10.382 -2.593 -2.547 1.00 5.43 C ATOM 646 OD1 ASN A 44 9.551 -3.429 -2.901 1.00 6.04 O ATOM 647 ND2 ASN A 44 11.608 -2.546 -3.049 1.00 4.85 N ATOM 0 H ASN A 44 12.325 -0.917 -0.765 1.00 5.18 H new ATOM 0 HA ASN A 44 10.692 -0.072 -2.877 1.00 5.77 H new ATOM 0 HB2 ASN A 44 10.417 -1.909 -0.520 1.00 5.52 H new ATOM 0 HB3 ASN A 44 8.965 -1.474 -1.399 1.00 5.52 H new ATOM 0 HD21 ASN A 44 11.895 -3.221 -3.758 1.00 4.85 H new ATOM 0 HD22 ASN A 44 12.264 -1.835 -2.726 1.00 4.85 H new ATOM 654 N ARG A 45 9.951 1.188 0.078 1.00 6.45 N ATOM 655 CA ARG A 45 9.190 2.232 0.755 1.00 7.27 C ATOM 656 C ARG A 45 9.481 3.588 0.138 1.00 7.88 C ATOM 657 O ARG A 45 8.564 4.328 -0.222 1.00 8.68 O ATOM 658 CB ARG A 45 9.533 2.278 2.241 1.00 7.14 C ATOM 659 CG ARG A 45 9.527 0.928 2.921 1.00 7.36 C ATOM 660 CD ARG A 45 9.326 1.070 4.420 1.00 7.91 C ATOM 661 NE ARG A 45 9.918 2.303 4.938 1.00 8.42 N ATOM 662 CZ ARG A 45 9.712 2.758 6.171 1.00 9.23 C ATOM 663 NH1 ARG A 45 8.943 2.081 7.013 1.00 9.60 N ATOM 664 NH2 ARG A 45 10.278 3.891 6.563 1.00 9.82 N ATOM 0 H ARG A 45 10.623 0.704 0.673 1.00 6.45 H new ATOM 0 HA ARG A 45 8.132 1.998 0.638 1.00 7.27 H new ATOM 0 HB2 ARG A 45 10.518 2.728 2.361 1.00 7.14 H new ATOM 0 HB3 ARG A 45 8.821 2.930 2.747 1.00 7.14 H new ATOM 0 HG2 ARG A 45 8.733 0.310 2.502 1.00 7.36 H new ATOM 0 HG3 ARG A 45 10.468 0.414 2.724 1.00 7.36 H new ATOM 0 HD2 ARG A 45 8.260 1.057 4.646 1.00 7.91 H new ATOM 0 HD3 ARG A 45 9.770 0.214 4.928 1.00 7.91 H new ATOM 0 HE ARG A 45 10.522 2.844 4.320 1.00 8.42 H new ATOM 0 HH11 ARG A 45 8.507 1.208 6.716 1.00 9.60 H new ATOM 0 HH12 ARG A 45 8.788 2.433 7.958 1.00 9.60 H new ATOM 0 HH21 ARG A 45 10.872 4.414 5.919 1.00 9.82 H new ATOM 0 HH22 ARG A 45 10.120 4.240 7.508 1.00 9.82 H new ATOM 678 N ASN A 46 10.765 3.913 0.020 1.00 7.60 N ATOM 679 CA ASN A 46 11.168 5.186 -0.549 1.00 8.22 C ATOM 680 C ASN A 46 10.655 5.280 -1.973 1.00 8.45 C ATOM 681 O ASN A 46 10.242 6.342 -2.438 1.00 9.20 O ATOM 682 CB ASN A 46 12.692 5.328 -0.522 1.00 7.95 C ATOM 683 CG ASN A 46 13.244 5.393 0.887 1.00 8.02 C ATOM 684 OD1 ASN A 46 13.313 6.464 1.490 1.00 8.72 O ATOM 685 ND2 ASN A 46 13.648 4.247 1.415 1.00 7.37 N ATOM 0 H ASN A 46 11.537 3.313 0.310 1.00 7.60 H new ATOM 0 HA ASN A 46 10.743 5.995 0.044 1.00 8.22 H new ATOM 0 HB2 ASN A 46 13.142 4.485 -1.046 1.00 7.95 H new ATOM 0 HB3 ASN A 46 12.979 6.230 -1.063 1.00 7.95 H new ATOM 0 HD21 ASN A 46 14.035 4.229 2.358 1.00 7.37 H new ATOM 0 HD22 ASN A 46 13.572 3.383 0.878 1.00 7.37 H new ATOM 692 N ALA A 47 10.694 4.145 -2.657 1.00 7.85 N ATOM 693 CA ALA A 47 10.213 4.055 -4.027 1.00 8.12 C ATOM 694 C ALA A 47 8.709 4.297 -4.069 1.00 8.87 C ATOM 695 O ALA A 47 8.199 4.967 -4.963 1.00 9.50 O ATOM 696 CB ALA A 47 10.553 2.694 -4.618 1.00 7.44 C ATOM 0 H ALA A 47 11.057 3.269 -2.282 1.00 7.85 H new ATOM 0 HA ALA A 47 10.706 4.821 -4.625 1.00 8.12 H new ATOM 0 HB1 ALA A 47 10.187 2.641 -5.643 1.00 7.44 H new ATOM 0 HB2 ALA A 47 11.634 2.554 -4.611 1.00 7.44 H new ATOM 0 HB3 ALA A 47 10.082 1.911 -4.024 1.00 7.44 H new ATOM 702 N TYR A 48 8.013 3.744 -3.079 1.00 8.85 N ATOM 703 CA TYR A 48 6.566 3.881 -2.969 1.00 9.62 C ATOM 704 C TYR A 48 6.183 5.330 -2.709 1.00 10.45 C ATOM 705 O TYR A 48 5.066 5.755 -3.006 1.00 11.25 O ATOM 706 CB TYR A 48 6.046 3.004 -1.831 1.00 9.38 C ATOM 707 CG TYR A 48 4.803 2.221 -2.187 1.00 9.74 C ATOM 708 CD1 TYR A 48 4.892 0.995 -2.834 1.00 9.60 C ATOM 709 CD2 TYR A 48 3.539 2.709 -1.876 1.00 10.35 C ATOM 710 CE1 TYR A 48 3.757 0.277 -3.161 1.00 10.10 C ATOM 711 CE2 TYR A 48 2.401 1.997 -2.199 1.00 10.80 C ATOM 712 CZ TYR A 48 2.515 0.782 -2.842 1.00 10.68 C ATOM 713 OH TYR A 48 1.384 0.070 -3.164 1.00 11.26 O ATOM 0 H TYR A 48 8.436 3.191 -2.334 1.00 8.85 H new ATOM 0 HA TYR A 48 6.117 3.562 -3.910 1.00 9.62 H new ATOM 0 HB2 TYR A 48 6.830 2.308 -1.533 1.00 9.38 H new ATOM 0 HB3 TYR A 48 5.833 3.634 -0.967 1.00 9.38 H new ATOM 0 HD1 TYR A 48 5.864 0.596 -3.086 1.00 9.60 H new ATOM 0 HD2 TYR A 48 3.446 3.660 -1.374 1.00 10.35 H new ATOM 0 HE1 TYR A 48 3.843 -0.675 -3.664 1.00 10.10 H new ATOM 0 HE2 TYR A 48 1.426 2.389 -1.949 1.00 10.80 H new ATOM 0 HH TYR A 48 1.027 -0.359 -2.358 1.00 11.26 H new ATOM 723 N GLY A 49 7.122 6.076 -2.140 1.00 10.32 N ATOM 724 CA GLY A 49 6.891 7.482 -1.838 1.00 11.16 C ATOM 725 C GLY A 49 6.528 8.314 -3.059 1.00 11.87 C ATOM 726 O GLY A 49 6.349 9.528 -2.952 1.00 12.64 O ATOM 0 H GLY A 49 8.046 5.732 -1.880 1.00 10.32 H new ATOM 0 HA2 GLY A 49 6.090 7.561 -1.103 1.00 11.16 H new ATOM 0 HA3 GLY A 49 7.787 7.898 -1.378 1.00 11.16 H new ATOM 730 N SER A 50 6.411 7.667 -4.218 1.00 11.66 N ATOM 731 CA SER A 50 6.060 8.360 -5.455 1.00 12.32 C ATOM 732 C SER A 50 5.590 7.364 -6.512 1.00 12.14 C ATOM 733 O SER A 50 4.664 7.643 -7.273 1.00 12.80 O ATOM 734 CB SER A 50 7.258 9.152 -5.987 1.00 12.35 C ATOM 735 OG SER A 50 7.650 10.165 -5.076 1.00 12.96 O ATOM 0 H SER A 50 6.555 6.663 -4.325 1.00 11.66 H new ATOM 0 HA SER A 50 5.248 9.053 -5.236 1.00 12.32 H new ATOM 0 HB2 SER A 50 8.094 8.476 -6.164 1.00 12.35 H new ATOM 0 HB3 SER A 50 7.003 9.602 -6.947 1.00 12.35 H new ATOM 0 HG SER A 50 6.971 10.256 -4.375 1.00 12.96 H new ATOM 741 N MET A 51 6.236 6.204 -6.550 1.00 11.31 N ATOM 742 CA MET A 51 5.883 5.160 -7.506 1.00 11.18 C ATOM 743 C MET A 51 4.575 4.482 -7.110 1.00 11.47 C ATOM 744 O MET A 51 3.871 3.927 -7.954 1.00 11.79 O ATOM 745 CB MET A 51 7.001 4.120 -7.598 1.00 10.23 C ATOM 746 CG MET A 51 8.249 4.631 -8.299 1.00 10.00 C ATOM 747 SD MET A 51 7.930 5.144 -9.997 1.00 10.24 S ATOM 748 CE MET A 51 9.548 5.730 -10.488 1.00 10.49 C ATOM 0 H MET A 51 7.008 5.962 -5.929 1.00 11.31 H new ATOM 0 HA MET A 51 5.751 5.627 -8.482 1.00 11.18 H new ATOM 0 HB2 MET A 51 7.267 3.794 -6.592 1.00 10.23 H new ATOM 0 HB3 MET A 51 6.629 3.244 -8.129 1.00 10.23 H new ATOM 0 HG2 MET A 51 8.656 5.473 -7.739 1.00 10.00 H new ATOM 0 HG3 MET A 51 9.009 3.849 -8.296 1.00 10.00 H new ATOM 0 HE1 MET A 51 9.510 6.081 -11.519 1.00 10.49 H new ATOM 0 HE2 MET A 51 9.851 6.549 -9.836 1.00 10.49 H new ATOM 0 HE3 MET A 51 10.269 4.917 -10.408 1.00 10.49 H new ATOM 758 N GLY A 52 4.256 4.531 -5.820 1.00 11.45 N ATOM 759 CA GLY A 52 3.033 3.920 -5.332 1.00 11.79 C ATOM 760 C GLY A 52 1.900 4.918 -5.204 1.00 12.77 C ATOM 761 O GLY A 52 0.755 4.540 -4.960 1.00 12.99 O ATOM 0 H GLY A 52 4.824 4.984 -5.103 1.00 11.45 H new ATOM 0 HA2 GLY A 52 2.734 3.120 -6.010 1.00 11.79 H new ATOM 0 HA3 GLY A 52 3.221 3.462 -4.361 1.00 11.79 H new