USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 494 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 GLN : amide:sc= -1.94! C(o=-3.9!,f=-3.9!) USER MOD Set 1.2: A 31 SER OG : rot 57:sc= -2! USER MOD Single : A 4 THR OG1 : rot -25:sc= 0.389 USER MOD Single : A 6 TYR OH : rot 30:sc= 0.0319 USER MOD Single : A 14 CYS SG : rot 180:sc= 0.00548 USER MOD Single : A 16 GLN : amide:sc=-0.00565 X(o=-0.0056,f=-0.027) USER MOD Single : A 23 GLN : amide:sc= -0.287 K(o=-0.29,f=-3!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -151:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 3 7.129 -1.782 -1.440 1.00 0.00 N ATOM 29 CA LEU A 3 6.175 -0.758 -1.052 1.00 0.00 C ATOM 30 C LEU A 3 5.902 -0.864 0.450 1.00 0.00 C ATOM 31 O LEU A 3 6.527 -1.665 1.143 1.00 0.00 O ATOM 32 CB LEU A 3 4.914 -0.846 -1.914 1.00 0.00 C ATOM 33 CG LEU A 3 4.971 -0.125 -3.262 1.00 0.00 C ATOM 34 CD1 LEU A 3 4.433 -1.016 -4.384 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.241 1.218 -3.197 1.00 0.00 C ATOM 0 HA LEU A 3 6.588 0.235 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.695 -1.898 -2.096 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.079 -0.441 -1.343 1.00 0.00 H new ATOM 0 HG LEU A 3 6.015 0.087 -3.492 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.485 -0.479 -5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.034 -1.923 -4.448 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.397 -1.281 -4.173 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.297 1.710 -4.168 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.196 1.052 -2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.709 1.850 -2.443 1.00 0.00 H new ATOM 47 N THR A 4 4.968 -0.044 0.908 1.00 0.00 N ATOM 48 CA THR A 4 4.604 -0.035 2.315 1.00 0.00 C ATOM 49 C THR A 4 3.184 0.505 2.496 1.00 0.00 C ATOM 50 O THR A 4 2.936 1.691 2.287 1.00 0.00 O ATOM 51 CB THR A 4 5.662 0.771 3.072 1.00 0.00 C ATOM 52 OG1 THR A 4 6.870 0.047 2.857 1.00 0.00 O ATOM 53 CG2 THR A 4 5.462 0.723 4.588 1.00 0.00 C ATOM 0 H THR A 4 4.452 0.619 0.330 1.00 0.00 H new ATOM 0 HA THR A 4 4.588 -1.045 2.726 1.00 0.00 H new ATOM 0 HB THR A 4 5.637 1.808 2.736 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.660 -0.893 2.677 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.239 1.311 5.076 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.484 1.134 4.839 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.520 -0.310 4.930 1.00 0.00 H new ATOM 61 N LEU A 5 2.289 -0.392 2.882 1.00 0.00 N ATOM 62 CA LEU A 5 0.901 -0.021 3.094 1.00 0.00 C ATOM 63 C LEU A 5 0.575 -0.108 4.586 1.00 0.00 C ATOM 64 O LEU A 5 0.430 -1.201 5.131 1.00 0.00 O ATOM 65 CB LEU A 5 -0.021 -0.868 2.213 1.00 0.00 C ATOM 66 CG LEU A 5 -1.484 -0.946 2.654 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.265 0.281 2.180 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.128 -2.252 2.185 1.00 0.00 C ATOM 0 H LEU A 5 2.498 -1.375 3.053 1.00 0.00 H new ATOM 0 HA LEU A 5 0.733 1.012 2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.011 -0.470 1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.380 -1.881 2.170 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.514 -0.945 3.744 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.302 0.201 2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.820 1.181 2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.230 0.336 1.092 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.168 -2.283 2.511 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.087 -2.308 1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.589 -3.097 2.612 1.00 0.00 H new ATOM 80 N TYR A 6 0.470 1.059 5.205 1.00 0.00 N ATOM 81 CA TYR A 6 0.165 1.129 6.624 1.00 0.00 C ATOM 82 C TYR A 6 -1.249 0.615 6.907 1.00 0.00 C ATOM 83 O TYR A 6 -2.191 0.958 6.195 1.00 0.00 O ATOM 84 CB TYR A 6 0.241 2.610 7.000 1.00 0.00 C ATOM 85 CG TYR A 6 1.663 3.176 7.011 1.00 0.00 C ATOM 86 CD1 TYR A 6 2.572 2.740 7.953 1.00 0.00 C ATOM 87 CD2 TYR A 6 2.035 4.123 6.079 1.00 0.00 C ATOM 88 CE1 TYR A 6 3.909 3.274 7.964 1.00 0.00 C ATOM 89 CE2 TYR A 6 3.373 4.656 6.089 1.00 0.00 C ATOM 90 CZ TYR A 6 4.244 4.205 7.031 1.00 0.00 C ATOM 91 OH TYR A 6 5.507 4.709 7.041 1.00 0.00 O ATOM 0 H TYR A 6 0.591 1.964 4.750 1.00 0.00 H new ATOM 0 HA TYR A 6 0.861 0.516 7.197 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.362 3.184 6.297 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.202 2.747 7.987 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.281 1.998 8.682 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.323 4.464 5.342 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.630 2.943 8.697 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.678 5.397 5.365 1.00 0.00 H new ATOM 0 HH TYR A 6 6.126 4.032 7.386 1.00 0.00 H new ATOM 101 N GLN A 7 -1.351 -0.198 7.947 1.00 0.00 N ATOM 102 CA GLN A 7 -2.634 -0.762 8.333 1.00 0.00 C ATOM 103 C GLN A 7 -2.632 -1.116 9.821 1.00 0.00 C ATOM 104 O GLN A 7 -1.576 -1.352 10.406 1.00 0.00 O ATOM 105 CB GLN A 7 -2.974 -1.985 7.479 1.00 0.00 C ATOM 106 CG GLN A 7 -1.970 -3.116 7.716 1.00 0.00 C ATOM 107 CD GLN A 7 -1.878 -4.033 6.495 1.00 0.00 C ATOM 108 OE1 GLN A 7 -1.687 -3.597 5.372 1.00 0.00 O ATOM 109 NE2 GLN A 7 -2.026 -5.324 6.776 1.00 0.00 N ATOM 0 H GLN A 7 -0.567 -0.480 8.535 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.406 -0.012 8.159 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.980 -2.331 7.717 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.973 -1.708 6.425 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.988 -2.696 7.934 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.270 -3.696 8.589 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.183 -5.622 7.739 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.982 -6.017 6.029 1.00 0.00 H new ATOM 118 N ARG A 8 -3.828 -1.141 10.392 1.00 0.00 N ATOM 119 CA ARG A 8 -3.978 -1.461 11.801 1.00 0.00 C ATOM 120 C ARG A 8 -5.356 -2.072 12.063 1.00 0.00 C ATOM 121 O ARG A 8 -6.379 -1.439 11.804 1.00 0.00 O ATOM 122 CB ARG A 8 -3.807 -0.214 12.671 1.00 0.00 C ATOM 123 CG ARG A 8 -4.810 0.871 12.277 1.00 0.00 C ATOM 124 CD ARG A 8 -5.830 1.106 13.393 1.00 0.00 C ATOM 125 NE ARG A 8 -7.135 1.493 12.813 1.00 0.00 N ATOM 126 CZ ARG A 8 -8.217 1.806 13.540 1.00 0.00 C ATOM 127 NH1 ARG A 8 -8.156 1.779 14.878 1.00 0.00 N ATOM 128 NH2 ARG A 8 -9.360 2.146 12.928 1.00 0.00 N ATOM 0 H ARG A 8 -4.702 -0.945 9.904 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.202 -2.181 12.061 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.943 -0.477 13.720 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.792 0.169 12.568 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.281 1.799 12.062 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.327 0.579 11.363 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.942 0.201 13.991 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.474 1.889 14.063 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.216 1.524 11.797 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.286 1.520 15.344 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.979 2.017 15.431 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.406 2.167 11.909 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.183 2.384 13.481 1.00 0.00 H new ATOM 194 N LEU A 13 -11.540 -0.235 5.706 1.00 0.00 N ATOM 195 CA LEU A 13 -10.814 0.767 4.944 1.00 0.00 C ATOM 196 C LEU A 13 -9.508 0.161 4.427 1.00 0.00 C ATOM 197 O LEU A 13 -9.066 0.479 3.324 1.00 0.00 O ATOM 198 CB LEU A 13 -10.617 2.035 5.778 1.00 0.00 C ATOM 199 CG LEU A 13 -10.521 3.345 4.994 1.00 0.00 C ATOM 200 CD1 LEU A 13 -11.886 3.752 4.438 1.00 0.00 C ATOM 201 CD2 LEU A 13 -9.897 4.451 5.849 1.00 0.00 C ATOM 0 HA LEU A 13 -11.390 1.074 4.071 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.446 2.116 6.482 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.708 1.920 6.368 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.861 3.186 4.141 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.790 4.686 3.885 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.255 2.972 3.772 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.588 3.888 5.261 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.840 5.372 5.268 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.512 4.617 6.734 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.894 4.153 6.155 1.00 0.00 H new ATOM 213 N CYS A 14 -8.927 -0.701 5.249 1.00 0.00 N ATOM 214 CA CYS A 14 -7.680 -1.354 4.888 1.00 0.00 C ATOM 215 C CYS A 14 -7.984 -2.421 3.834 1.00 0.00 C ATOM 216 O CYS A 14 -7.218 -2.600 2.889 1.00 0.00 O ATOM 217 CB CYS A 14 -6.976 -1.944 6.112 1.00 0.00 C ATOM 218 SG CYS A 14 -7.013 -0.746 7.494 1.00 0.00 S ATOM 0 H CYS A 14 -9.297 -0.962 6.163 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.989 -0.621 4.472 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.465 -2.871 6.411 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.944 -2.193 5.863 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.415 -1.258 8.528 1.00 0.00 H new ATOM 224 N ASP A 15 -9.104 -3.101 4.033 1.00 0.00 N ATOM 225 CA ASP A 15 -9.518 -4.145 3.111 1.00 0.00 C ATOM 226 C ASP A 15 -9.685 -3.548 1.712 1.00 0.00 C ATOM 227 O ASP A 15 -9.114 -4.051 0.746 1.00 0.00 O ATOM 228 CB ASP A 15 -10.860 -4.749 3.531 1.00 0.00 C ATOM 229 CG ASP A 15 -10.852 -6.266 3.729 1.00 0.00 C ATOM 230 OD1 ASP A 15 -9.736 -6.821 3.821 1.00 0.00 O ATOM 231 OD2 ASP A 15 -11.963 -6.837 3.783 1.00 0.00 O ATOM 0 H ASP A 15 -9.737 -2.949 4.818 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.754 -4.923 3.117 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.178 -4.278 4.461 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.606 -4.500 2.776 1.00 0.00 H new ATOM 236 N GLN A 16 -10.471 -2.483 1.648 1.00 0.00 N ATOM 237 CA GLN A 16 -10.721 -1.812 0.384 1.00 0.00 C ATOM 238 C GLN A 16 -9.403 -1.344 -0.238 1.00 0.00 C ATOM 239 O GLN A 16 -9.287 -1.252 -1.459 1.00 0.00 O ATOM 240 CB GLN A 16 -11.688 -0.641 0.566 1.00 0.00 C ATOM 241 CG GLN A 16 -13.138 -1.095 0.391 1.00 0.00 C ATOM 242 CD GLN A 16 -13.966 -0.023 -0.321 1.00 0.00 C ATOM 243 OE1 GLN A 16 -13.709 0.344 -1.456 1.00 0.00 O ATOM 244 NE2 GLN A 16 -14.971 0.457 0.406 1.00 0.00 N ATOM 0 H GLN A 16 -10.943 -2.068 2.452 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.189 -2.523 -0.296 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.556 -0.207 1.557 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.458 0.141 -0.158 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -13.166 -2.022 -0.182 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -13.576 -1.310 1.366 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -15.131 0.106 1.350 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -15.582 1.176 0.019 1.00 0.00 H new ATOM 253 N ALA A 17 -8.444 -1.060 0.631 1.00 0.00 N ATOM 254 CA ALA A 17 -7.140 -0.603 0.183 1.00 0.00 C ATOM 255 C ALA A 17 -6.382 -1.775 -0.444 1.00 0.00 C ATOM 256 O ALA A 17 -5.859 -1.660 -1.551 1.00 0.00 O ATOM 257 CB ALA A 17 -6.384 0.018 1.359 1.00 0.00 C ATOM 0 H ALA A 17 -8.544 -1.138 1.643 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.245 0.168 -0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.406 0.361 1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.950 0.864 1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.257 -0.727 2.144 1.00 0.00 H new ATOM 263 N VAL A 18 -6.346 -2.877 0.292 1.00 0.00 N ATOM 264 CA VAL A 18 -5.661 -4.069 -0.178 1.00 0.00 C ATOM 265 C VAL A 18 -6.319 -4.554 -1.472 1.00 0.00 C ATOM 266 O VAL A 18 -5.642 -5.063 -2.363 1.00 0.00 O ATOM 267 CB VAL A 18 -5.649 -5.133 0.921 1.00 0.00 C ATOM 268 CG1 VAL A 18 -5.120 -6.466 0.388 1.00 0.00 C ATOM 269 CG2 VAL A 18 -4.835 -4.664 2.129 1.00 0.00 C ATOM 0 H VAL A 18 -6.780 -2.969 1.210 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.619 -3.845 -0.407 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.677 -5.288 1.249 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.122 -7.205 1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.758 -6.811 -0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.103 -6.333 0.020 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.842 -5.439 2.896 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.808 -4.468 1.822 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.274 -3.751 2.531 1.00 0.00 H new ATOM 279 N GLU A 19 -7.631 -4.378 -1.533 1.00 0.00 N ATOM 280 CA GLU A 19 -8.387 -4.791 -2.702 1.00 0.00 C ATOM 281 C GLU A 19 -7.909 -4.029 -3.940 1.00 0.00 C ATOM 282 O GLU A 19 -7.606 -4.635 -4.967 1.00 0.00 O ATOM 283 CB GLU A 19 -9.888 -4.592 -2.483 1.00 0.00 C ATOM 284 CG GLU A 19 -10.669 -5.854 -2.855 1.00 0.00 C ATOM 285 CD GLU A 19 -11.390 -5.678 -4.193 1.00 0.00 C ATOM 286 OE1 GLU A 19 -12.152 -4.693 -4.302 1.00 0.00 O ATOM 287 OE2 GLU A 19 -11.164 -6.533 -5.076 1.00 0.00 O ATOM 0 H GLU A 19 -8.189 -3.955 -0.791 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.214 -5.855 -2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.076 -4.338 -1.440 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.239 -3.753 -3.084 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.988 -6.703 -2.914 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.395 -6.080 -2.074 1.00 0.00 H new ATOM 294 N ALA A 20 -7.856 -2.713 -3.802 1.00 0.00 N ATOM 295 CA ALA A 20 -7.419 -1.862 -4.896 1.00 0.00 C ATOM 296 C ALA A 20 -6.014 -2.282 -5.334 1.00 0.00 C ATOM 297 O ALA A 20 -5.714 -2.311 -6.526 1.00 0.00 O ATOM 298 CB ALA A 20 -7.480 -0.397 -4.460 1.00 0.00 C ATOM 0 H ALA A 20 -8.109 -2.214 -2.949 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.080 -1.974 -5.756 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.152 0.241 -5.281 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.504 -0.141 -4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.827 -0.246 -3.600 1.00 0.00 H new ATOM 304 N LEU A 21 -5.191 -2.597 -4.345 1.00 0.00 N ATOM 305 CA LEU A 21 -3.825 -3.014 -4.613 1.00 0.00 C ATOM 306 C LEU A 21 -3.841 -4.277 -5.476 1.00 0.00 C ATOM 307 O LEU A 21 -3.260 -4.300 -6.560 1.00 0.00 O ATOM 308 CB LEU A 21 -3.047 -3.173 -3.305 1.00 0.00 C ATOM 309 CG LEU A 21 -2.026 -2.076 -2.994 1.00 0.00 C ATOM 310 CD1 LEU A 21 -1.740 -2.003 -1.493 1.00 0.00 C ATOM 311 CD2 LEU A 21 -0.748 -2.269 -3.813 1.00 0.00 C ATOM 0 H LEU A 21 -5.444 -2.572 -3.357 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.297 -2.247 -5.180 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.762 -3.220 -2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.526 -4.130 -3.329 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.454 -1.117 -3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.012 -1.216 -1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.663 -1.783 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.341 -2.958 -1.152 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.039 -1.476 -3.573 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.305 -3.236 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.988 -2.232 -4.876 1.00 0.00 H new ATOM 323 N ALA A 22 -4.514 -5.297 -4.962 1.00 0.00 N ATOM 324 CA ALA A 22 -4.614 -6.560 -5.673 1.00 0.00 C ATOM 325 C ALA A 22 -5.228 -6.317 -7.053 1.00 0.00 C ATOM 326 O ALA A 22 -4.760 -6.866 -8.050 1.00 0.00 O ATOM 327 CB ALA A 22 -5.428 -7.552 -4.839 1.00 0.00 C ATOM 0 H ALA A 22 -4.995 -5.274 -4.063 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.626 -6.994 -5.824 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.503 -8.500 -5.372 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.934 -7.713 -3.881 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.427 -7.151 -4.669 1.00 0.00 H new ATOM 333 N GLN A 23 -6.266 -5.495 -7.067 1.00 0.00 N ATOM 334 CA GLN A 23 -6.949 -5.173 -8.308 1.00 0.00 C ATOM 335 C GLN A 23 -5.977 -4.525 -9.296 1.00 0.00 C ATOM 336 O GLN A 23 -6.038 -4.789 -10.496 1.00 0.00 O ATOM 337 CB GLN A 23 -8.155 -4.266 -8.052 1.00 0.00 C ATOM 338 CG GLN A 23 -9.347 -5.073 -7.535 1.00 0.00 C ATOM 339 CD GLN A 23 -10.616 -4.742 -8.323 1.00 0.00 C ATOM 340 OE1 GLN A 23 -10.628 -3.900 -9.206 1.00 0.00 O ATOM 341 NE2 GLN A 23 -11.681 -5.449 -7.956 1.00 0.00 N ATOM 0 H GLN A 23 -6.651 -5.042 -6.238 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.319 -6.100 -8.746 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.889 -3.498 -7.326 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.431 -3.753 -8.973 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.132 -6.139 -7.616 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.505 -4.859 -6.478 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.602 -6.139 -7.209 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -12.576 -5.301 -8.422 1.00 0.00 H new ATOM 350 N ALA A 24 -5.102 -3.690 -8.755 1.00 0.00 N ATOM 351 CA ALA A 24 -4.118 -3.004 -9.574 1.00 0.00 C ATOM 352 C ALA A 24 -2.942 -3.944 -9.848 1.00 0.00 C ATOM 353 O ALA A 24 -2.038 -3.607 -10.611 1.00 0.00 O ATOM 354 CB ALA A 24 -3.682 -1.714 -8.875 1.00 0.00 C ATOM 0 H ALA A 24 -5.054 -3.473 -7.759 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.548 -2.725 -10.536 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.944 -1.199 -9.489 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.548 -1.068 -8.730 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.244 -1.955 -7.907 1.00 0.00 H new ATOM 360 N ARG A 25 -2.993 -5.104 -9.211 1.00 0.00 N ATOM 361 CA ARG A 25 -1.944 -6.096 -9.376 1.00 0.00 C ATOM 362 C ARG A 25 -0.579 -5.482 -9.060 1.00 0.00 C ATOM 363 O ARG A 25 0.406 -5.767 -9.739 1.00 0.00 O ATOM 364 CB ARG A 25 -1.929 -6.649 -10.803 1.00 0.00 C ATOM 365 CG ARG A 25 -2.692 -7.972 -10.886 1.00 0.00 C ATOM 366 CD ARG A 25 -1.833 -9.061 -11.532 1.00 0.00 C ATOM 367 NE ARG A 25 -2.668 -9.911 -12.409 1.00 0.00 N ATOM 368 CZ ARG A 25 -3.536 -10.828 -11.961 1.00 0.00 C ATOM 369 NH1 ARG A 25 -3.688 -11.020 -10.643 1.00 0.00 N ATOM 370 NH2 ARG A 25 -4.252 -11.554 -12.830 1.00 0.00 N ATOM 0 H ARG A 25 -3.745 -5.380 -8.579 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.148 -6.913 -8.684 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.376 -5.924 -11.483 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.899 -6.798 -11.128 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.992 -8.286 -9.886 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.605 -7.833 -11.464 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.029 -8.606 -12.111 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.364 -9.671 -10.760 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.577 -9.791 -13.418 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.143 -10.468 -9.981 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.349 -11.718 -10.302 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.136 -11.409 -13.833 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.913 -12.252 -12.489 1.00 0.00 H new ATOM 384 N ALA A 26 -0.565 -4.650 -8.028 1.00 0.00 N ATOM 385 CA ALA A 26 0.663 -3.994 -7.613 1.00 0.00 C ATOM 386 C ALA A 26 1.768 -5.041 -7.455 1.00 0.00 C ATOM 387 O ALA A 26 2.831 -4.924 -8.064 1.00 0.00 O ATOM 388 CB ALA A 26 0.413 -3.211 -6.323 1.00 0.00 C ATOM 0 H ALA A 26 -1.384 -4.416 -7.468 1.00 0.00 H new ATOM 0 HA ALA A 26 0.991 -3.281 -8.369 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.334 -2.719 -6.012 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.358 -2.461 -6.496 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.085 -3.895 -5.540 1.00 0.00 H new ATOM 394 N GLY A 27 1.479 -6.040 -6.634 1.00 0.00 N ATOM 395 CA GLY A 27 2.435 -7.106 -6.388 1.00 0.00 C ATOM 396 C GLY A 27 2.614 -7.346 -4.888 1.00 0.00 C ATOM 397 O GLY A 27 1.678 -7.167 -4.111 1.00 0.00 O ATOM 0 H GLY A 27 0.597 -6.134 -6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.094 -8.023 -6.869 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.395 -6.849 -6.836 1.00 0.00 H new ATOM 401 N ALA A 28 3.823 -7.749 -4.526 1.00 0.00 N ATOM 402 CA ALA A 28 4.137 -8.015 -3.132 1.00 0.00 C ATOM 403 C ALA A 28 4.686 -6.742 -2.485 1.00 0.00 C ATOM 404 O ALA A 28 5.228 -5.877 -3.171 1.00 0.00 O ATOM 405 CB ALA A 28 5.121 -9.184 -3.045 1.00 0.00 C ATOM 0 H ALA A 28 4.597 -7.898 -5.174 1.00 0.00 H new ATOM 0 HA ALA A 28 3.239 -8.302 -2.584 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.357 -9.384 -2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.672 -10.071 -3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.035 -8.931 -3.581 1.00 0.00 H new ATOM 411 N PHE A 29 4.527 -6.668 -1.172 1.00 0.00 N ATOM 412 CA PHE A 29 5.000 -5.515 -0.425 1.00 0.00 C ATOM 413 C PHE A 29 5.093 -5.831 1.069 1.00 0.00 C ATOM 414 O PHE A 29 4.800 -6.949 1.491 1.00 0.00 O ATOM 415 CB PHE A 29 3.979 -4.396 -0.635 1.00 0.00 C ATOM 416 CG PHE A 29 2.529 -4.824 -0.398 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.010 -4.801 0.859 1.00 0.00 C ATOM 418 CD2 PHE A 29 1.759 -5.228 -1.444 1.00 0.00 C ATOM 419 CE1 PHE A 29 0.664 -5.199 1.079 1.00 0.00 C ATOM 420 CE2 PHE A 29 0.414 -5.625 -1.225 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.105 -5.602 0.032 1.00 0.00 C ATOM 0 H PHE A 29 4.077 -7.388 -0.606 1.00 0.00 H new ATOM 0 HA PHE A 29 5.993 -5.229 -0.771 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.217 -3.570 0.035 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.074 -4.018 -1.653 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.621 -4.480 1.690 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.171 -5.247 -2.442 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.252 -5.182 2.077 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.197 -5.945 -2.056 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.128 -5.904 0.199 1.00 0.00 H new ATOM 431 N PHE A 30 5.502 -4.826 1.830 1.00 0.00 N ATOM 432 CA PHE A 30 5.637 -4.982 3.268 1.00 0.00 C ATOM 433 C PHE A 30 4.494 -4.280 4.005 1.00 0.00 C ATOM 434 O PHE A 30 3.986 -3.261 3.542 1.00 0.00 O ATOM 435 CB PHE A 30 6.962 -4.330 3.667 1.00 0.00 C ATOM 436 CG PHE A 30 8.193 -5.188 3.368 1.00 0.00 C ATOM 437 CD1 PHE A 30 8.394 -5.676 2.115 1.00 0.00 C ATOM 438 CD2 PHE A 30 9.085 -5.463 4.357 1.00 0.00 C ATOM 439 CE1 PHE A 30 9.536 -6.473 1.839 1.00 0.00 C ATOM 440 CE2 PHE A 30 10.228 -6.260 4.080 1.00 0.00 C ATOM 441 CZ PHE A 30 10.429 -6.748 2.827 1.00 0.00 C ATOM 0 H PHE A 30 5.744 -3.900 1.477 1.00 0.00 H new ATOM 0 HA PHE A 30 5.609 -6.039 3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.059 -3.379 3.144 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.938 -4.106 4.733 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.685 -5.457 1.330 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.925 -5.076 5.352 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.696 -6.861 0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.937 -6.478 4.865 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.298 -7.354 2.616 1.00 0.00 H new ATOM 451 N SER A 31 4.125 -4.855 5.141 1.00 0.00 N ATOM 452 CA SER A 31 3.052 -4.297 5.947 1.00 0.00 C ATOM 453 C SER A 31 3.620 -3.707 7.239 1.00 0.00 C ATOM 454 O SER A 31 4.515 -4.289 7.850 1.00 0.00 O ATOM 455 CB SER A 31 1.996 -5.357 6.267 1.00 0.00 C ATOM 456 OG SER A 31 0.680 -4.810 6.287 1.00 0.00 O ATOM 0 H SER A 31 4.550 -5.701 5.522 1.00 0.00 H new ATOM 0 HA SER A 31 2.571 -3.504 5.374 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.046 -6.154 5.525 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.216 -5.808 7.235 1.00 0.00 H new ATOM 0 HG SER A 31 0.492 -4.379 5.427 1.00 0.00 H new ATOM 462 N VAL A 32 3.078 -2.558 7.616 1.00 0.00 N ATOM 463 CA VAL A 32 3.520 -1.883 8.824 1.00 0.00 C ATOM 464 C VAL A 32 2.302 -1.522 9.677 1.00 0.00 C ATOM 465 O VAL A 32 1.289 -1.060 9.154 1.00 0.00 O ATOM 466 CB VAL A 32 4.377 -0.669 8.461 1.00 0.00 C ATOM 467 CG1 VAL A 32 4.851 0.063 9.718 1.00 0.00 C ATOM 468 CG2 VAL A 32 5.562 -1.076 7.584 1.00 0.00 C ATOM 0 H VAL A 32 2.337 -2.078 7.106 1.00 0.00 H new ATOM 0 HA VAL A 32 4.150 -2.542 9.421 1.00 0.00 H new ATOM 0 HB VAL A 32 3.756 0.019 7.887 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.458 0.922 9.432 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.987 0.403 10.288 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.446 -0.614 10.331 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.154 -0.194 7.341 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.183 -1.793 8.121 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.195 -1.531 6.664 1.00 0.00 H new ATOM 478 N PHE A 33 2.440 -1.748 10.975 1.00 0.00 N ATOM 479 CA PHE A 33 1.363 -1.452 11.905 1.00 0.00 C ATOM 480 C PHE A 33 1.604 -0.120 12.617 1.00 0.00 C ATOM 481 O PHE A 33 2.598 0.039 13.325 1.00 0.00 O ATOM 482 CB PHE A 33 1.348 -2.577 12.942 1.00 0.00 C ATOM 483 CG PHE A 33 1.470 -3.979 12.343 1.00 0.00 C ATOM 484 CD1 PHE A 33 0.597 -4.386 11.382 1.00 0.00 C ATOM 485 CD2 PHE A 33 2.450 -4.818 12.771 1.00 0.00 C ATOM 486 CE1 PHE A 33 0.711 -5.687 10.826 1.00 0.00 C ATOM 487 CE2 PHE A 33 2.564 -6.120 12.214 1.00 0.00 C ATOM 488 CZ PHE A 33 1.692 -6.527 11.253 1.00 0.00 C ATOM 0 H PHE A 33 3.281 -2.133 11.405 1.00 0.00 H new ATOM 0 HA PHE A 33 0.417 -1.380 11.369 1.00 0.00 H new ATOM 0 HB2 PHE A 33 2.167 -2.421 13.644 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.422 -2.517 13.514 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.182 -3.720 11.042 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.142 -4.495 13.535 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.018 -6.010 10.063 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.343 -6.786 12.554 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.778 -7.517 10.829 1.00 0.00 H new ATOM 498 N ILE A 34 0.679 0.804 12.405 1.00 0.00 N ATOM 499 CA ILE A 34 0.778 2.117 13.018 1.00 0.00 C ATOM 500 C ILE A 34 0.523 1.994 14.522 1.00 0.00 C ATOM 501 O ILE A 34 0.779 2.931 15.277 1.00 0.00 O ATOM 502 CB ILE A 34 -0.153 3.108 12.316 1.00 0.00 C ATOM 503 CG1 ILE A 34 -1.615 2.839 12.679 1.00 0.00 C ATOM 504 CG2 ILE A 34 0.073 3.095 10.803 1.00 0.00 C ATOM 505 CD1 ILE A 34 -2.396 4.147 12.815 1.00 0.00 C ATOM 0 H ILE A 34 -0.143 0.669 11.817 1.00 0.00 H new ATOM 0 HA ILE A 34 1.784 2.519 12.896 1.00 0.00 H new ATOM 0 HB ILE A 34 0.087 4.111 12.669 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.075 2.215 11.913 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.665 2.283 13.615 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.601 3.808 10.328 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.105 3.372 10.587 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.124 2.096 10.414 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.432 3.927 13.073 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.948 4.758 13.599 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.365 4.689 11.870 1.00 0.00 H new ATOM 517 N ASP A 35 0.023 0.831 14.912 1.00 0.00 N ATOM 518 CA ASP A 35 -0.269 0.573 16.311 1.00 0.00 C ATOM 519 C ASP A 35 1.016 0.712 17.130 1.00 0.00 C ATOM 520 O ASP A 35 2.099 0.870 16.569 1.00 0.00 O ATOM 521 CB ASP A 35 -0.805 -0.846 16.510 1.00 0.00 C ATOM 522 CG ASP A 35 0.258 -1.945 16.508 1.00 0.00 C ATOM 523 OD1 ASP A 35 1.336 -1.692 15.927 1.00 0.00 O ATOM 524 OD2 ASP A 35 -0.030 -3.015 17.087 1.00 0.00 O ATOM 0 H ASP A 35 -0.187 0.056 14.283 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.022 1.291 16.636 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.344 -0.885 17.456 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.528 -1.059 15.722 1.00 0.00 H new ATOM 529 N ASP A 36 0.854 0.647 18.443 1.00 0.00 N ATOM 530 CA ASP A 36 1.988 0.764 19.344 1.00 0.00 C ATOM 531 C ASP A 36 2.883 1.916 18.884 1.00 0.00 C ATOM 532 O ASP A 36 4.105 1.840 18.997 1.00 0.00 O ATOM 533 CB ASP A 36 2.826 -0.516 19.342 1.00 0.00 C ATOM 534 CG ASP A 36 2.085 -1.775 19.798 1.00 0.00 C ATOM 535 OD1 ASP A 36 1.034 -2.067 19.188 1.00 0.00 O ATOM 536 OD2 ASP A 36 2.587 -2.417 20.746 1.00 0.00 O ATOM 0 H ASP A 36 -0.046 0.515 18.905 1.00 0.00 H new ATOM 0 HA ASP A 36 1.604 0.943 20.348 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.207 -0.682 18.334 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.691 -0.367 19.989 1.00 0.00 H new ATOM 541 N ASP A 37 2.239 2.957 18.376 1.00 0.00 N ATOM 542 CA ASP A 37 2.962 4.124 17.899 1.00 0.00 C ATOM 543 C ASP A 37 1.993 5.300 17.769 1.00 0.00 C ATOM 544 O ASP A 37 1.327 5.450 16.745 1.00 0.00 O ATOM 545 CB ASP A 37 3.579 3.864 16.523 1.00 0.00 C ATOM 546 CG ASP A 37 5.109 3.871 16.489 1.00 0.00 C ATOM 547 OD1 ASP A 37 5.685 4.813 17.074 1.00 0.00 O ATOM 548 OD2 ASP A 37 5.666 2.933 15.879 1.00 0.00 O ATOM 0 H ASP A 37 1.225 3.017 18.284 1.00 0.00 H new ATOM 0 HA ASP A 37 3.755 4.346 18.613 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.227 2.898 16.160 1.00 0.00 H new ATOM 0 HB3 ASP A 37 3.212 4.619 15.828 1.00 0.00 H new ATOM 553 N ALA A 38 1.945 6.105 18.820 1.00 0.00 N ATOM 554 CA ALA A 38 1.068 7.264 18.835 1.00 0.00 C ATOM 555 C ALA A 38 1.527 8.259 17.767 1.00 0.00 C ATOM 556 O ALA A 38 0.709 8.969 17.184 1.00 0.00 O ATOM 557 CB ALA A 38 1.057 7.877 20.237 1.00 0.00 C ATOM 0 H ALA A 38 2.499 5.978 19.667 1.00 0.00 H new ATOM 0 HA ALA A 38 0.044 6.974 18.597 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.399 8.746 20.249 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.696 7.139 20.954 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.067 8.183 20.508 1.00 0.00 H new ATOM 563 N ALA A 39 2.833 8.279 17.544 1.00 0.00 N ATOM 564 CA ALA A 39 3.409 9.176 16.557 1.00 0.00 C ATOM 565 C ALA A 39 2.813 8.865 15.182 1.00 0.00 C ATOM 566 O ALA A 39 2.391 9.772 14.466 1.00 0.00 O ATOM 567 CB ALA A 39 4.933 9.042 16.574 1.00 0.00 C ATOM 0 H ALA A 39 3.508 7.689 18.030 1.00 0.00 H new ATOM 0 HA ALA A 39 3.169 10.212 16.794 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.366 9.715 15.834 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.310 9.301 17.564 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.211 8.015 16.337 1.00 0.00 H new ATOM 573 N LEU A 40 2.797 7.581 14.856 1.00 0.00 N ATOM 574 CA LEU A 40 2.259 7.140 13.580 1.00 0.00 C ATOM 575 C LEU A 40 0.744 7.357 13.568 1.00 0.00 C ATOM 576 O LEU A 40 0.176 7.734 12.544 1.00 0.00 O ATOM 577 CB LEU A 40 2.676 5.696 13.294 1.00 0.00 C ATOM 578 CG LEU A 40 4.181 5.438 13.204 1.00 0.00 C ATOM 579 CD1 LEU A 40 4.470 3.954 12.969 1.00 0.00 C ATOM 580 CD2 LEU A 40 4.827 6.324 12.136 1.00 0.00 C ATOM 0 H LEU A 40 3.148 6.832 15.453 1.00 0.00 H new ATOM 0 HA LEU A 40 2.673 7.734 12.765 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.264 5.058 14.076 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.217 5.385 12.355 1.00 0.00 H new ATOM 0 HG LEU A 40 4.631 5.706 14.160 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.547 3.798 12.909 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.064 3.369 13.794 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.005 3.636 12.036 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.897 6.120 12.093 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.378 6.111 11.166 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.667 7.372 12.388 1.00 0.00 H new ATOM 592 N GLU A 41 0.134 7.110 14.718 1.00 0.00 N ATOM 593 CA GLU A 41 -1.304 7.274 14.852 1.00 0.00 C ATOM 594 C GLU A 41 -1.697 8.732 14.611 1.00 0.00 C ATOM 595 O GLU A 41 -2.656 9.010 13.893 1.00 0.00 O ATOM 596 CB GLU A 41 -1.784 6.795 16.223 1.00 0.00 C ATOM 597 CG GLU A 41 -1.908 5.271 16.260 1.00 0.00 C ATOM 598 CD GLU A 41 -3.321 4.826 15.875 1.00 0.00 C ATOM 599 OE1 GLU A 41 -3.977 5.594 15.139 1.00 0.00 O ATOM 600 OE2 GLU A 41 -3.712 3.728 16.326 1.00 0.00 O ATOM 0 H GLU A 41 0.609 6.798 15.565 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.793 6.658 14.097 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.086 7.125 16.992 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.749 7.247 16.453 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.184 4.827 15.577 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.668 4.907 17.259 1.00 0.00 H new ATOM 607 N SER A 42 -0.936 9.626 15.226 1.00 0.00 N ATOM 608 CA SER A 42 -1.193 11.049 15.088 1.00 0.00 C ATOM 609 C SER A 42 -0.798 11.519 13.686 1.00 0.00 C ATOM 610 O SER A 42 -1.389 12.457 13.152 1.00 0.00 O ATOM 611 CB SER A 42 -0.435 11.851 16.148 1.00 0.00 C ATOM 612 OG SER A 42 -1.300 12.711 16.886 1.00 0.00 O ATOM 0 H SER A 42 -0.141 9.392 15.821 1.00 0.00 H new ATOM 0 HA SER A 42 -2.260 11.219 15.235 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.065 11.166 16.832 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.342 12.445 15.667 1.00 0.00 H new ATOM 0 HG SER A 42 -0.779 13.204 17.554 1.00 0.00 H new ATOM 618 N ALA A 43 0.197 10.844 13.129 1.00 0.00 N ATOM 619 CA ALA A 43 0.676 11.180 11.799 1.00 0.00 C ATOM 620 C ALA A 43 -0.370 10.762 10.763 1.00 0.00 C ATOM 621 O ALA A 43 -0.665 11.514 9.836 1.00 0.00 O ATOM 622 CB ALA A 43 2.032 10.512 11.561 1.00 0.00 C ATOM 0 H ALA A 43 0.684 10.066 13.574 1.00 0.00 H new ATOM 0 HA ALA A 43 0.821 12.256 11.704 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.392 10.764 10.563 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.747 10.865 12.304 1.00 0.00 H new ATOM 0 HB3 ALA A 43 1.925 9.431 11.646 1.00 0.00 H new ATOM 628 N TYR A 44 -0.901 9.565 10.957 1.00 0.00 N ATOM 629 CA TYR A 44 -1.908 9.038 10.051 1.00 0.00 C ATOM 630 C TYR A 44 -3.271 8.943 10.741 1.00 0.00 C ATOM 631 O TYR A 44 -4.191 9.689 10.410 1.00 0.00 O ATOM 632 CB TYR A 44 -1.442 7.630 9.675 1.00 0.00 C ATOM 633 CG TYR A 44 -0.182 7.604 8.806 1.00 0.00 C ATOM 634 CD1 TYR A 44 -0.091 8.420 7.697 1.00 0.00 C ATOM 635 CD2 TYR A 44 0.863 6.763 9.132 1.00 0.00 C ATOM 636 CE1 TYR A 44 1.094 8.395 6.880 1.00 0.00 C ATOM 637 CE2 TYR A 44 2.048 6.738 8.314 1.00 0.00 C ATOM 638 CZ TYR A 44 2.105 7.555 7.229 1.00 0.00 C ATOM 639 OH TYR A 44 3.225 7.532 6.457 1.00 0.00 O ATOM 0 H TYR A 44 -0.654 8.944 11.728 1.00 0.00 H new ATOM 0 HA TYR A 44 -2.020 9.687 9.183 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.254 7.065 10.588 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.247 7.121 9.145 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.909 9.078 7.442 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.792 6.124 10.000 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.178 9.029 6.010 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.873 6.085 8.557 1.00 0.00 H new ATOM 0 HH TYR A 44 3.636 6.644 6.504 1.00 0.00 H new ATOM 649 N GLY A 45 -3.356 8.019 11.687 1.00 0.00 N ATOM 650 CA GLY A 45 -4.590 7.818 12.426 1.00 0.00 C ATOM 651 C GLY A 45 -5.736 7.436 11.487 1.00 0.00 C ATOM 652 O GLY A 45 -6.043 6.256 11.323 1.00 0.00 O ATOM 0 H GLY A 45 -2.591 7.402 11.958 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.449 7.034 13.170 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.847 8.729 12.967 1.00 0.00 H new ATOM 656 N LEU A 46 -6.338 8.457 10.894 1.00 0.00 N ATOM 657 CA LEU A 46 -7.443 8.244 9.975 1.00 0.00 C ATOM 658 C LEU A 46 -6.892 7.826 8.610 1.00 0.00 C ATOM 659 O LEU A 46 -7.539 7.079 7.878 1.00 0.00 O ATOM 660 CB LEU A 46 -8.343 9.480 9.923 1.00 0.00 C ATOM 661 CG LEU A 46 -9.619 9.416 10.764 1.00 0.00 C ATOM 662 CD1 LEU A 46 -10.529 8.280 10.295 1.00 0.00 C ATOM 663 CD2 LEU A 46 -9.289 9.308 12.254 1.00 0.00 C ATOM 0 H LEU A 46 -6.081 9.434 11.032 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.078 7.431 10.325 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.761 10.343 10.247 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.624 9.657 8.885 1.00 0.00 H new ATOM 0 HG LEU A 46 -10.168 10.347 10.622 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.429 8.257 10.910 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.805 8.442 9.253 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -10.002 7.330 10.387 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.214 9.264 12.829 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.707 8.404 12.433 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.711 10.179 12.563 1.00 0.00 H new ATOM 675 N ARG A 47 -5.703 8.327 8.309 1.00 0.00 N ATOM 676 CA ARG A 47 -5.058 8.015 7.045 1.00 0.00 C ATOM 677 C ARG A 47 -4.181 6.769 7.189 1.00 0.00 C ATOM 678 O ARG A 47 -3.110 6.687 6.591 1.00 0.00 O ATOM 679 CB ARG A 47 -4.196 9.184 6.564 1.00 0.00 C ATOM 680 CG ARG A 47 -5.030 10.459 6.424 1.00 0.00 C ATOM 681 CD ARG A 47 -4.592 11.515 7.440 1.00 0.00 C ATOM 682 NE ARG A 47 -4.507 12.841 6.789 1.00 0.00 N ATOM 683 CZ ARG A 47 -4.593 14.007 7.444 1.00 0.00 C ATOM 684 NH1 ARG A 47 -4.766 14.018 8.772 1.00 0.00 N ATOM 685 NH2 ARG A 47 -4.505 15.162 6.770 1.00 0.00 N ATOM 0 H ARG A 47 -5.170 8.947 8.919 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.841 7.829 6.310 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.381 9.354 7.268 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.742 8.935 5.605 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -4.927 10.856 5.414 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.085 10.226 6.569 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.301 11.552 8.267 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.624 11.246 7.862 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.375 12.869 5.778 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.832 13.139 9.285 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.831 14.906 9.270 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.373 15.154 5.759 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.570 16.050 7.268 1.00 0.00 H new ATOM 699 N VAL A 48 -4.669 5.831 7.988 1.00 0.00 N ATOM 700 CA VAL A 48 -3.943 4.593 8.218 1.00 0.00 C ATOM 701 C VAL A 48 -3.644 3.925 6.875 1.00 0.00 C ATOM 702 O VAL A 48 -2.507 3.537 6.610 1.00 0.00 O ATOM 703 CB VAL A 48 -4.733 3.693 9.171 1.00 0.00 C ATOM 704 CG1 VAL A 48 -4.654 2.229 8.734 1.00 0.00 C ATOM 705 CG2 VAL A 48 -4.249 3.862 10.613 1.00 0.00 C ATOM 0 H VAL A 48 -5.557 5.903 8.484 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.987 4.795 8.700 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.779 3.999 9.131 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.224 1.611 9.428 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.069 2.126 7.731 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.613 1.906 8.731 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.827 3.211 11.269 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.194 3.596 10.676 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.381 4.899 10.922 1.00 0.00 H new ATOM 715 N PRO A 49 -4.712 3.807 6.041 1.00 0.00 N ATOM 716 CA PRO A 49 -4.574 3.192 4.732 1.00 0.00 C ATOM 717 C PRO A 49 -3.870 4.135 3.754 1.00 0.00 C ATOM 718 O PRO A 49 -4.506 4.702 2.867 1.00 0.00 O ATOM 719 CB PRO A 49 -5.993 2.847 4.308 1.00 0.00 C ATOM 720 CG PRO A 49 -6.905 3.696 5.179 1.00 0.00 C ATOM 721 CD PRO A 49 -6.073 4.254 6.321 1.00 0.00 C ATOM 0 HA PRO A 49 -3.950 2.299 4.751 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.149 3.064 3.251 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.196 1.785 4.449 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.344 4.505 4.596 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.730 3.097 5.565 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.132 5.342 6.360 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.422 3.881 7.284 1.00 0.00 H new ATOM 729 N VAL A 50 -2.567 4.274 3.949 1.00 0.00 N ATOM 730 CA VAL A 50 -1.771 5.139 3.096 1.00 0.00 C ATOM 731 C VAL A 50 -0.701 4.304 2.388 1.00 0.00 C ATOM 732 O VAL A 50 0.033 3.555 3.030 1.00 0.00 O ATOM 733 CB VAL A 50 -1.185 6.289 3.917 1.00 0.00 C ATOM 734 CG1 VAL A 50 0.024 6.907 3.211 1.00 0.00 C ATOM 735 CG2 VAL A 50 -2.248 7.348 4.214 1.00 0.00 C ATOM 0 H VAL A 50 -2.043 3.802 4.686 1.00 0.00 H new ATOM 0 HA VAL A 50 -2.394 5.593 2.325 1.00 0.00 H new ATOM 0 HB VAL A 50 -0.844 5.881 4.869 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.421 7.722 3.816 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.794 6.147 3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.281 7.293 2.238 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -1.805 8.154 4.799 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.634 7.749 3.277 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.064 6.896 4.778 1.00 0.00 H new ATOM 745 N LEU A 51 -0.647 4.462 1.073 1.00 0.00 N ATOM 746 CA LEU A 51 0.320 3.732 0.271 1.00 0.00 C ATOM 747 C LEU A 51 1.518 4.637 -0.023 1.00 0.00 C ATOM 748 O LEU A 51 1.354 5.744 -0.534 1.00 0.00 O ATOM 749 CB LEU A 51 -0.345 3.165 -0.984 1.00 0.00 C ATOM 750 CG LEU A 51 -0.287 1.644 -1.145 1.00 0.00 C ATOM 751 CD1 LEU A 51 -1.024 1.198 -2.409 1.00 0.00 C ATOM 752 CD2 LEU A 51 1.158 1.144 -1.117 1.00 0.00 C ATOM 0 H LEU A 51 -1.257 5.085 0.543 1.00 0.00 H new ATOM 0 HA LEU A 51 0.698 2.870 0.820 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.391 3.471 -0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.123 3.621 -1.857 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.800 1.191 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.968 0.113 -2.499 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.069 1.503 -2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.562 1.659 -3.282 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.170 0.060 -1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.718 1.603 -1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.617 1.412 -0.166 1.00 0.00 H new ATOM 764 N ARG A 52 2.696 4.132 0.313 1.00 0.00 N ATOM 765 CA ARG A 52 3.922 4.881 0.091 1.00 0.00 C ATOM 766 C ARG A 52 4.914 4.047 -0.722 1.00 0.00 C ATOM 767 O ARG A 52 4.907 2.820 -0.646 1.00 0.00 O ATOM 768 CB ARG A 52 4.570 5.282 1.418 1.00 0.00 C ATOM 769 CG ARG A 52 5.068 4.051 2.178 1.00 0.00 C ATOM 770 CD ARG A 52 5.958 4.457 3.355 1.00 0.00 C ATOM 771 NE ARG A 52 7.383 4.331 2.978 1.00 0.00 N ATOM 772 CZ ARG A 52 8.401 4.416 3.846 1.00 0.00 C ATOM 773 NH1 ARG A 52 8.155 4.628 5.146 1.00 0.00 N ATOM 774 NH2 ARG A 52 9.663 4.289 3.414 1.00 0.00 N ATOM 0 H ARG A 52 2.828 3.214 0.737 1.00 0.00 H new ATOM 0 HA ARG A 52 3.663 5.784 -0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.403 5.960 1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.849 5.825 2.030 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.217 3.475 2.542 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.626 3.403 1.502 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.740 5.484 3.649 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.744 3.826 4.218 1.00 0.00 H new ATOM 0 HE ARG A 52 7.605 4.169 1.996 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.194 4.724 5.474 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.929 4.693 5.807 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.849 4.128 2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.437 4.354 4.075 1.00 0.00 H new ATOM 788 N ASP A 53 5.743 4.748 -1.483 1.00 0.00 N ATOM 789 CA ASP A 53 6.739 4.087 -2.309 1.00 0.00 C ATOM 790 C ASP A 53 8.132 4.370 -1.745 1.00 0.00 C ATOM 791 O ASP A 53 8.298 5.254 -0.906 1.00 0.00 O ATOM 792 CB ASP A 53 6.695 4.609 -3.747 1.00 0.00 C ATOM 793 CG ASP A 53 6.061 3.656 -4.762 1.00 0.00 C ATOM 794 OD1 ASP A 53 6.638 2.564 -4.953 1.00 0.00 O ATOM 795 OD2 ASP A 53 5.012 4.041 -5.323 1.00 0.00 O ATOM 0 H ASP A 53 5.745 5.766 -1.545 1.00 0.00 H new ATOM 0 HA ASP A 53 6.525 3.018 -2.306 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.143 5.549 -3.760 1.00 0.00 H new ATOM 0 HB3 ASP A 53 7.712 4.833 -4.068 1.00 0.00 H new ATOM 800 N PRO A 54 9.124 3.584 -2.242 1.00 0.00 N ATOM 801 CA PRO A 54 10.498 3.741 -1.797 1.00 0.00 C ATOM 802 C PRO A 54 11.134 4.990 -2.411 1.00 0.00 C ATOM 803 O PRO A 54 12.032 5.589 -1.821 1.00 0.00 O ATOM 804 CB PRO A 54 11.196 2.455 -2.210 1.00 0.00 C ATOM 805 CG PRO A 54 10.313 1.826 -3.275 1.00 0.00 C ATOM 806 CD PRO A 54 8.964 2.527 -3.237 1.00 0.00 C ATOM 0 HA PRO A 54 10.576 3.892 -0.720 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.193 2.660 -2.600 1.00 0.00 H new ATOM 0 HB3 PRO A 54 11.318 1.786 -1.358 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.769 1.930 -4.259 1.00 0.00 H new ATOM 0 HG3 PRO A 54 10.194 0.758 -3.090 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.703 2.937 -4.213 1.00 0.00 H new ATOM 0 HD3 PRO A 54 8.167 1.838 -2.958 1.00 0.00 H new ATOM 862 N GLU A 58 3.691 8.978 -2.117 1.00 0.00 N ATOM 863 CA GLU A 58 2.576 8.263 -1.520 1.00 0.00 C ATOM 864 C GLU A 58 1.285 8.561 -2.285 1.00 0.00 C ATOM 865 O GLU A 58 1.120 9.651 -2.832 1.00 0.00 O ATOM 866 CB GLU A 58 2.429 8.614 -0.039 1.00 0.00 C ATOM 867 CG GLU A 58 2.653 10.110 0.195 1.00 0.00 C ATOM 868 CD GLU A 58 1.454 10.926 -0.292 1.00 0.00 C ATOM 869 OE1 GLU A 58 0.404 10.851 0.382 1.00 0.00 O ATOM 870 OE2 GLU A 58 1.615 11.608 -1.327 1.00 0.00 O ATOM 0 HA GLU A 58 2.777 7.194 -1.587 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.435 8.333 0.308 1.00 0.00 H new ATOM 0 HB3 GLU A 58 3.146 8.039 0.548 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.817 10.295 1.257 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.554 10.433 -0.327 1.00 0.00 H new ATOM 877 N LEU A 59 0.402 7.573 -2.300 1.00 0.00 N ATOM 878 CA LEU A 59 -0.870 7.716 -2.989 1.00 0.00 C ATOM 879 C LEU A 59 -1.986 7.893 -1.958 1.00 0.00 C ATOM 880 O LEU A 59 -1.955 7.281 -0.892 1.00 0.00 O ATOM 881 CB LEU A 59 -1.096 6.543 -3.944 1.00 0.00 C ATOM 882 CG LEU A 59 -2.169 6.747 -5.015 1.00 0.00 C ATOM 883 CD1 LEU A 59 -1.729 7.794 -6.040 1.00 0.00 C ATOM 884 CD2 LEU A 59 -2.544 5.419 -5.677 1.00 0.00 C ATOM 0 H LEU A 59 0.542 6.670 -1.846 1.00 0.00 H new ATOM 0 HA LEU A 59 -0.867 8.610 -3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.153 6.318 -4.441 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.362 5.666 -3.354 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.067 7.129 -4.529 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.510 7.920 -6.790 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.553 8.745 -5.537 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -0.810 7.465 -6.525 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.309 5.593 -6.434 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.661 4.984 -6.146 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.930 4.733 -4.923 1.00 0.00 H new ATOM 896 N ASP A 60 -2.947 8.735 -2.312 1.00 0.00 N ATOM 897 CA ASP A 60 -4.071 9.001 -1.431 1.00 0.00 C ATOM 898 C ASP A 60 -4.747 7.679 -1.061 1.00 0.00 C ATOM 899 O ASP A 60 -4.649 6.700 -1.799 1.00 0.00 O ATOM 900 CB ASP A 60 -5.111 9.887 -2.118 1.00 0.00 C ATOM 901 CG ASP A 60 -5.552 11.111 -1.312 1.00 0.00 C ATOM 902 OD1 ASP A 60 -5.434 11.044 -0.069 1.00 0.00 O ATOM 903 OD2 ASP A 60 -5.997 12.085 -1.956 1.00 0.00 O ATOM 0 H ASP A 60 -2.970 9.242 -3.197 1.00 0.00 H new ATOM 0 HA ASP A 60 -3.692 9.510 -0.545 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -4.705 10.225 -3.071 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -5.990 9.283 -2.342 1.00 0.00 H new ATOM 908 N TRP A 61 -5.417 7.694 0.082 1.00 0.00 N ATOM 909 CA TRP A 61 -6.109 6.508 0.559 1.00 0.00 C ATOM 910 C TRP A 61 -7.149 6.113 -0.491 1.00 0.00 C ATOM 911 O TRP A 61 -7.170 4.973 -0.952 1.00 0.00 O ATOM 912 CB TRP A 61 -6.718 6.748 1.942 1.00 0.00 C ATOM 913 CG TRP A 61 -8.152 6.236 2.088 1.00 0.00 C ATOM 914 CD1 TRP A 61 -9.219 6.894 2.562 1.00 0.00 C ATOM 915 CD2 TRP A 61 -8.636 4.922 1.737 1.00 0.00 C ATOM 916 NE1 TRP A 61 -10.350 6.104 2.542 1.00 0.00 N ATOM 917 CE2 TRP A 61 -9.984 4.867 2.024 1.00 0.00 C ATOM 918 CE3 TRP A 61 -7.956 3.817 1.194 1.00 0.00 C ATOM 919 CZ2 TRP A 61 -10.769 3.729 1.803 1.00 0.00 C ATOM 920 CZ3 TRP A 61 -8.755 2.688 0.978 1.00 0.00 C ATOM 921 CH2 TRP A 61 -10.114 2.616 1.262 1.00 0.00 C ATOM 0 H TRP A 61 -5.496 8.508 0.692 1.00 0.00 H new ATOM 0 HA TRP A 61 -5.412 5.680 0.687 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -6.092 6.264 2.692 1.00 0.00 H new ATOM 0 HB3 TRP A 61 -6.701 7.817 2.154 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -9.196 7.914 2.915 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -11.283 6.377 2.851 1.00 0.00 H new ATOM 0 HE3 TRP A 61 -6.901 3.838 0.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -11.823 3.711 2.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -8.282 1.811 0.561 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -10.662 1.706 1.066 1.00 0.00 H new ATOM 932 N PRO A 62 -8.010 7.103 -0.849 1.00 0.00 N ATOM 933 CA PRO A 62 -9.050 6.871 -1.836 1.00 0.00 C ATOM 934 C PRO A 62 -8.465 6.823 -3.249 1.00 0.00 C ATOM 935 O PRO A 62 -8.016 7.841 -3.774 1.00 0.00 O ATOM 936 CB PRO A 62 -10.039 8.008 -1.642 1.00 0.00 C ATOM 937 CG PRO A 62 -9.289 9.087 -0.877 1.00 0.00 C ATOM 938 CD PRO A 62 -8.016 8.466 -0.325 1.00 0.00 C ATOM 0 HA PRO A 62 -9.542 5.907 -1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -10.394 8.385 -2.601 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -10.915 7.673 -1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -9.052 9.925 -1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -9.905 9.479 -0.068 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -7.134 9.018 -0.648 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -8.013 8.471 0.765 1.00 0.00 H new ATOM 946 N PHE A 63 -8.488 5.629 -3.824 1.00 0.00 N ATOM 947 CA PHE A 63 -7.965 5.435 -5.166 1.00 0.00 C ATOM 948 C PHE A 63 -8.710 4.311 -5.888 1.00 0.00 C ATOM 949 O PHE A 63 -9.694 3.782 -5.372 1.00 0.00 O ATOM 950 CB PHE A 63 -6.493 5.044 -5.020 1.00 0.00 C ATOM 951 CG PHE A 63 -6.191 4.215 -3.770 1.00 0.00 C ATOM 952 CD1 PHE A 63 -7.063 3.254 -3.364 1.00 0.00 C ATOM 953 CD2 PHE A 63 -5.049 4.439 -3.065 1.00 0.00 C ATOM 954 CE1 PHE A 63 -6.782 2.485 -2.204 1.00 0.00 C ATOM 955 CE2 PHE A 63 -4.769 3.670 -1.905 1.00 0.00 C ATOM 956 CZ PHE A 63 -5.641 2.709 -1.498 1.00 0.00 C ATOM 0 H PHE A 63 -8.860 4.787 -3.385 1.00 0.00 H new ATOM 0 HA PHE A 63 -8.088 6.348 -5.749 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.189 4.479 -5.901 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -5.887 5.950 -4.998 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.969 3.076 -3.924 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.356 5.202 -3.388 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.475 1.722 -1.882 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.863 3.848 -1.345 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.428 2.124 -0.615 1.00 0.00 H new ATOM 966 N ASP A 64 -8.213 3.978 -7.070 1.00 0.00 N ATOM 967 CA ASP A 64 -8.819 2.926 -7.867 1.00 0.00 C ATOM 968 C ASP A 64 -7.741 1.925 -8.287 1.00 0.00 C ATOM 969 O ASP A 64 -6.594 2.023 -7.853 1.00 0.00 O ATOM 970 CB ASP A 64 -9.456 3.495 -9.137 1.00 0.00 C ATOM 971 CG ASP A 64 -10.298 4.755 -8.929 1.00 0.00 C ATOM 972 OD1 ASP A 64 -10.748 4.954 -7.780 1.00 0.00 O ATOM 973 OD2 ASP A 64 -10.473 5.491 -9.924 1.00 0.00 O ATOM 0 H ASP A 64 -7.397 4.419 -7.495 1.00 0.00 H new ATOM 0 HA ASP A 64 -9.588 2.445 -7.262 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -8.665 3.719 -9.853 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -10.085 2.726 -9.586 1.00 0.00 H new ATOM 978 N ALA A 65 -8.147 0.983 -9.127 1.00 0.00 N ATOM 979 CA ALA A 65 -7.231 -0.035 -9.610 1.00 0.00 C ATOM 980 C ALA A 65 -6.328 0.568 -10.688 1.00 0.00 C ATOM 981 O ALA A 65 -5.107 0.422 -10.633 1.00 0.00 O ATOM 982 CB ALA A 65 -8.027 -1.237 -10.122 1.00 0.00 C ATOM 0 H ALA A 65 -9.099 0.904 -9.485 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.590 -0.389 -8.802 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -7.339 -2.001 -10.485 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.630 -1.646 -9.311 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -8.680 -0.921 -10.936 1.00 0.00 H new ATOM 988 N PRO A 66 -6.979 1.250 -11.668 1.00 0.00 N ATOM 989 CA PRO A 66 -6.248 1.876 -12.757 1.00 0.00 C ATOM 990 C PRO A 66 -5.548 3.152 -12.285 1.00 0.00 C ATOM 991 O PRO A 66 -4.587 3.603 -12.906 1.00 0.00 O ATOM 992 CB PRO A 66 -7.290 2.133 -13.833 1.00 0.00 C ATOM 993 CG PRO A 66 -8.637 2.070 -13.133 1.00 0.00 C ATOM 994 CD PRO A 66 -8.423 1.443 -11.765 1.00 0.00 C ATOM 0 HA PRO A 66 -5.445 1.247 -13.141 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -7.138 3.106 -14.300 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -7.226 1.386 -14.625 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -9.062 3.069 -13.033 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -9.343 1.480 -13.717 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.790 2.092 -10.970 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -8.956 0.496 -11.675 1.00 0.00 H new ATOM 1002 N ARG A 67 -6.058 3.699 -11.191 1.00 0.00 N ATOM 1003 CA ARG A 67 -5.494 4.914 -10.629 1.00 0.00 C ATOM 1004 C ARG A 67 -4.287 4.582 -9.750 1.00 0.00 C ATOM 1005 O ARG A 67 -3.336 5.359 -9.675 1.00 0.00 O ATOM 1006 CB ARG A 67 -6.531 5.669 -9.796 1.00 0.00 C ATOM 1007 CG ARG A 67 -6.433 7.177 -10.032 1.00 0.00 C ATOM 1008 CD ARG A 67 -7.809 7.839 -9.929 1.00 0.00 C ATOM 1009 NE ARG A 67 -8.144 8.512 -11.204 1.00 0.00 N ATOM 1010 CZ ARG A 67 -7.472 9.560 -11.700 1.00 0.00 C ATOM 1011 NH1 ARG A 67 -6.425 10.062 -11.031 1.00 0.00 N ATOM 1012 NH2 ARG A 67 -7.847 10.106 -12.865 1.00 0.00 N ATOM 0 H ARG A 67 -6.856 3.323 -10.679 1.00 0.00 H new ATOM 0 HA ARG A 67 -5.180 5.548 -11.458 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.532 5.322 -10.053 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.380 5.453 -8.738 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.757 7.620 -9.301 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.007 7.368 -11.017 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.565 7.090 -9.694 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.813 8.563 -9.114 1.00 0.00 H new ATOM 0 HE ARG A 67 -8.936 8.156 -11.739 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.140 9.646 -10.144 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.913 10.860 -11.409 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.644 9.724 -13.374 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -7.335 10.904 -13.242 1.00 0.00 H new ATOM 1026 N LEU A 68 -4.364 3.427 -9.106 1.00 0.00 N ATOM 1027 CA LEU A 68 -3.289 2.982 -8.235 1.00 0.00 C ATOM 1028 C LEU A 68 -2.156 2.403 -9.084 1.00 0.00 C ATOM 1029 O LEU A 68 -0.982 2.631 -8.798 1.00 0.00 O ATOM 1030 CB LEU A 68 -3.823 2.013 -7.178 1.00 0.00 C ATOM 1031 CG LEU A 68 -2.876 1.698 -6.018 1.00 0.00 C ATOM 1032 CD1 LEU A 68 -3.326 2.401 -4.736 1.00 0.00 C ATOM 1033 CD2 LEU A 68 -2.731 0.187 -5.824 1.00 0.00 C ATOM 0 H LEU A 68 -5.154 2.785 -9.170 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.874 3.824 -7.682 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.744 2.426 -6.767 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.086 1.077 -7.671 1.00 0.00 H new ATOM 0 HG LEU A 68 -1.889 2.087 -6.267 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.636 2.160 -3.928 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.335 3.479 -4.896 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.328 2.065 -4.470 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.053 -0.010 -4.994 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -3.707 -0.247 -5.606 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.330 -0.260 -6.734 1.00 0.00 H new ATOM 1045 N ARG A 69 -2.548 1.664 -10.112 1.00 0.00 N ATOM 1046 CA ARG A 69 -1.580 1.051 -11.005 1.00 0.00 C ATOM 1047 C ARG A 69 -0.800 2.127 -11.762 1.00 0.00 C ATOM 1048 O ARG A 69 0.425 2.063 -11.852 1.00 0.00 O ATOM 1049 CB ARG A 69 -2.268 0.126 -12.012 1.00 0.00 C ATOM 1050 CG ARG A 69 -1.246 -0.521 -12.949 1.00 0.00 C ATOM 1051 CD ARG A 69 -0.594 -1.739 -12.291 1.00 0.00 C ATOM 1052 NE ARG A 69 0.761 -1.949 -12.848 1.00 0.00 N ATOM 1053 CZ ARG A 69 1.424 -3.112 -12.791 1.00 0.00 C ATOM 1054 NH1 ARG A 69 0.862 -4.176 -12.202 1.00 0.00 N ATOM 1055 NH2 ARG A 69 2.650 -3.211 -13.323 1.00 0.00 N ATOM 0 H ARG A 69 -3.523 1.476 -10.346 1.00 0.00 H new ATOM 0 HA ARG A 69 -0.895 0.461 -10.396 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -2.821 -0.649 -11.481 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -2.994 0.693 -12.595 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.736 -0.822 -13.875 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.480 0.207 -13.216 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.534 -1.592 -11.213 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -1.207 -2.625 -12.458 1.00 0.00 H new ATOM 0 HE ARG A 69 1.219 -1.159 -13.304 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.071 -4.101 -11.797 1.00 0.00 H new ATOM 0 HH12 ARG A 69 1.367 -5.061 -12.159 1.00 0.00 H new ATOM 0 HH21 ARG A 69 3.078 -2.401 -13.771 1.00 0.00 H new ATOM 0 HH22 ARG A 69 3.155 -4.096 -13.280 1.00 0.00 H new ATOM 1069 N ALA A 70 -1.541 3.091 -12.288 1.00 0.00 N ATOM 1070 CA ALA A 70 -0.934 4.180 -13.034 1.00 0.00 C ATOM 1071 C ALA A 70 0.135 4.851 -12.169 1.00 0.00 C ATOM 1072 O ALA A 70 1.144 5.332 -12.684 1.00 0.00 O ATOM 1073 CB ALA A 70 -2.020 5.159 -13.484 1.00 0.00 C ATOM 0 H ALA A 70 -2.557 3.141 -12.212 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.443 3.804 -13.932 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.564 5.976 -14.044 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.737 4.640 -14.119 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.533 5.560 -12.610 1.00 0.00 H new ATOM 1079 N TRP A 71 -0.122 4.863 -10.870 1.00 0.00 N ATOM 1080 CA TRP A 71 0.805 5.468 -9.929 1.00 0.00 C ATOM 1081 C TRP A 71 1.996 4.521 -9.764 1.00 0.00 C ATOM 1082 O TRP A 71 3.140 4.965 -9.684 1.00 0.00 O ATOM 1083 CB TRP A 71 0.110 5.791 -8.605 1.00 0.00 C ATOM 1084 CG TRP A 71 1.038 6.388 -7.544 1.00 0.00 C ATOM 1085 CD1 TRP A 71 1.497 7.644 -7.463 1.00 0.00 C ATOM 1086 CD2 TRP A 71 1.604 5.699 -6.410 1.00 0.00 C ATOM 1087 NE1 TRP A 71 2.314 7.814 -6.365 1.00 0.00 N ATOM 1088 CE2 TRP A 71 2.381 6.593 -5.703 1.00 0.00 C ATOM 1089 CE3 TRP A 71 1.463 4.363 -5.994 1.00 0.00 C ATOM 1090 CZ2 TRP A 71 3.079 6.250 -4.539 1.00 0.00 C ATOM 1091 CZ3 TRP A 71 2.167 4.036 -4.829 1.00 0.00 C ATOM 1092 CH2 TRP A 71 2.954 4.925 -4.106 1.00 0.00 C ATOM 0 H TRP A 71 -0.959 4.463 -10.446 1.00 0.00 H new ATOM 0 HA TRP A 71 1.169 6.423 -10.307 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -0.705 6.490 -8.795 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -0.338 4.879 -8.210 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.257 8.425 -8.169 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.783 8.677 -6.089 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.859 3.646 -6.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 3.681 6.969 -4.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 2.093 3.021 -4.466 1.00 0.00 H new ATOM 0 HH2 TRP A 71 3.466 4.595 -3.215 1.00 0.00 H new ATOM 1103 N LEU A 72 1.686 3.234 -9.718 1.00 0.00 N ATOM 1104 CA LEU A 72 2.716 2.221 -9.564 1.00 0.00 C ATOM 1105 C LEU A 72 3.799 2.437 -10.622 1.00 0.00 C ATOM 1106 O LEU A 72 4.980 2.545 -10.294 1.00 0.00 O ATOM 1107 CB LEU A 72 2.099 0.821 -9.592 1.00 0.00 C ATOM 1108 CG LEU A 72 1.723 0.226 -8.233 1.00 0.00 C ATOM 1109 CD1 LEU A 72 2.964 -0.276 -7.493 1.00 0.00 C ATOM 1110 CD2 LEU A 72 0.924 1.228 -7.398 1.00 0.00 C ATOM 0 H LEU A 72 0.736 2.869 -9.785 1.00 0.00 H new ATOM 0 HA LEU A 72 3.198 2.312 -8.591 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.204 0.853 -10.213 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.802 0.146 -10.080 1.00 0.00 H new ATOM 0 HG LEU A 72 1.079 -0.636 -8.404 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.669 -0.694 -6.530 1.00 0.00 H new ATOM 0 HD12 LEU A 72 3.456 -1.046 -8.088 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.653 0.554 -7.333 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.670 0.780 -6.437 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.523 2.124 -7.233 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.009 1.495 -7.927 1.00 0.00 H new ATOM 1122 N ASP A 73 3.360 2.493 -11.871 1.00 0.00 N ATOM 1123 CA ASP A 73 4.277 2.694 -12.979 1.00 0.00 C ATOM 1124 C ASP A 73 5.005 4.027 -12.797 1.00 0.00 C ATOM 1125 O ASP A 73 6.210 4.117 -13.028 1.00 0.00 O ATOM 1126 CB ASP A 73 3.529 2.742 -14.312 1.00 0.00 C ATOM 1127 CG ASP A 73 3.677 1.492 -15.183 1.00 0.00 C ATOM 1128 OD1 ASP A 73 4.151 0.473 -14.636 1.00 0.00 O ATOM 1129 OD2 ASP A 73 3.314 1.585 -16.375 1.00 0.00 O ATOM 0 H ASP A 73 2.380 2.403 -12.140 1.00 0.00 H new ATOM 0 HA ASP A 73 4.980 1.861 -12.990 1.00 0.00 H new ATOM 0 HB2 ASP A 73 2.470 2.903 -14.111 1.00 0.00 H new ATOM 0 HB3 ASP A 73 3.881 3.604 -14.878 1.00 0.00 H new