USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 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 44 TYR OH : rot 180:sc= 0.0605 USER MOD Set 1.2: A 48 LYS NZ :NH3+ -148:sc= 0.0618 (180deg=0) USER MOD Set 2.1: A 7 ASN : amide:sc= -0.0499 X(o=-0.39,f=-0.34) USER MOD Set 2.2: A 42 ASN : amide:sc= -0.34 K(o=-0.39,f=-2.2!) USER MOD Set 3.1: A 28 ASN :FLIP amide:sc= -0.123 F(o=-6.8,f=-4.5) USER MOD Set 3.2: A 29 GLN : amide:sc= -4.37! C(o=-4.5!,f=-7!) USER MOD Single : A 9 TYR OH : rot -67:sc= -0.411! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 160:sc= -2.07! USER MOD Single : A 20 TYR OH : rot 89:sc= 0.00325 USER MOD Single : A 21 ASN :FLIP amide:sc= -1.04! C(o=-1.8!,f=-1!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.18 USER MOD Single : A 24 ASN : amide:sc= -0.0207 X(o=-0.021,f=0) USER MOD Single : A 26 CYS SG : rot 55:sc= -0.941! USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0314) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= -0.265 USER MOD Single : A 46 GLN : amide:sc= -0.385 K(o=-0.38,f=-3.3!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -8.521 11.888 1.531 1.00 0.00 N ATOM 2 CA GLY A 6 -7.692 11.082 2.474 1.00 0.00 C ATOM 3 C GLY A 6 -8.312 9.694 2.643 1.00 0.00 C ATOM 4 O GLY A 6 -9.201 9.496 3.447 1.00 0.00 O ATOM 0 HA2 GLY A 6 -6.674 10.993 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.630 11.584 3.440 1.00 0.00 H new ATOM 8 N ASN A 7 -7.860 8.727 1.890 1.00 0.00 N ATOM 9 CA ASN A 7 -8.439 7.371 2.013 1.00 0.00 C ATOM 10 C ASN A 7 -7.450 6.428 2.681 1.00 0.00 C ATOM 11 O ASN A 7 -6.291 6.734 2.838 1.00 0.00 O ATOM 12 CB ASN A 7 -8.753 6.814 0.634 1.00 0.00 C ATOM 13 CG ASN A 7 -9.811 7.678 -0.053 1.00 0.00 C ATOM 14 OD1 ASN A 7 -9.612 8.136 -1.161 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.936 7.924 0.561 1.00 0.00 N ATOM 0 H ASN A 7 -7.116 8.823 1.198 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.346 7.447 2.612 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.846 6.786 0.029 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.110 5.788 0.720 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.647 8.500 0.111 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -11.104 7.540 1.491 1.00 0.00 H new ATOM 22 N PHE A 8 -7.899 5.257 3.026 1.00 0.00 N ATOM 23 CA PHE A 8 -6.989 4.258 3.644 1.00 0.00 C ATOM 24 C PHE A 8 -6.674 3.220 2.576 1.00 0.00 C ATOM 25 O PHE A 8 -7.546 2.813 1.836 1.00 0.00 O ATOM 26 CB PHE A 8 -7.678 3.583 4.834 1.00 0.00 C ATOM 27 CG PHE A 8 -7.586 4.479 6.048 1.00 0.00 C ATOM 28 CD1 PHE A 8 -6.454 4.432 6.870 1.00 0.00 C ATOM 29 CD2 PHE A 8 -8.636 5.354 6.353 1.00 0.00 C ATOM 30 CE1 PHE A 8 -6.370 5.261 7.997 1.00 0.00 C ATOM 31 CE2 PHE A 8 -8.552 6.183 7.477 1.00 0.00 C ATOM 32 CZ PHE A 8 -7.421 6.137 8.300 1.00 0.00 C ATOM 0 H PHE A 8 -8.863 4.947 2.906 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.079 4.737 4.006 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.723 3.382 4.596 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.208 2.622 5.042 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.645 3.756 6.636 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.511 5.389 5.721 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.496 5.225 8.631 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.361 6.859 7.710 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.358 6.776 9.168 1.00 0.00 H new ATOM 42 N TYR A 9 -5.450 2.797 2.444 1.00 0.00 N ATOM 43 CA TYR A 9 -5.177 1.806 1.366 1.00 0.00 C ATOM 44 C TYR A 9 -4.251 0.689 1.817 1.00 0.00 C ATOM 45 O TYR A 9 -3.088 0.901 2.083 1.00 0.00 O ATOM 46 CB TYR A 9 -4.557 2.502 0.163 1.00 0.00 C ATOM 47 CG TYR A 9 -5.415 2.208 -1.030 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.596 0.881 -1.427 1.00 0.00 C ATOM 49 CD2 TYR A 9 -6.042 3.246 -1.725 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.407 0.589 -2.525 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.857 2.953 -2.824 1.00 0.00 C ATOM 52 CZ TYR A 9 -7.039 1.627 -3.224 1.00 0.00 C ATOM 53 OH TYR A 9 -7.846 1.342 -4.306 1.00 0.00 O ATOM 0 H TYR A 9 -4.652 3.080 3.012 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.136 1.360 1.101 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.496 3.577 0.334 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.540 2.147 -0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.110 0.083 -0.886 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.898 4.270 -1.415 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.547 -0.436 -2.836 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.345 3.752 -3.363 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.300 0.980 -5.035 1.00 0.00 H new ATOM 63 N ALA A 10 -4.753 -0.516 1.837 1.00 0.00 N ATOM 64 CA ALA A 10 -3.892 -1.670 2.209 1.00 0.00 C ATOM 65 C ALA A 10 -3.086 -2.040 0.966 1.00 0.00 C ATOM 66 O ALA A 10 -3.567 -2.732 0.098 1.00 0.00 O ATOM 67 CB ALA A 10 -4.769 -2.853 2.623 1.00 0.00 C ATOM 0 H ALA A 10 -5.720 -0.749 1.612 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.236 -1.418 3.042 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.136 -3.698 2.895 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.383 -2.569 3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.414 -3.136 1.791 1.00 0.00 H new ATOM 73 N VAL A 11 -1.890 -1.530 0.829 1.00 0.00 N ATOM 74 CA VAL A 11 -1.133 -1.813 -0.424 1.00 0.00 C ATOM 75 C VAL A 11 0.356 -2.066 -0.188 1.00 0.00 C ATOM 76 O VAL A 11 0.993 -1.414 0.614 1.00 0.00 O ATOM 77 CB VAL A 11 -1.274 -0.582 -1.302 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.792 -0.894 -2.709 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.741 -0.162 -1.327 1.00 0.00 C ATOM 0 H VAL A 11 -1.414 -0.943 1.514 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.538 -2.718 -0.876 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.669 0.231 -0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.896 -0.007 -3.334 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.255 -1.195 -2.677 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.389 -1.704 -3.127 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.856 0.722 -1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.345 -0.975 -1.730 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.071 0.067 -0.314 1.00 0.00 H new ATOM 89 N ARG A 12 0.912 -2.992 -0.936 1.00 0.00 N ATOM 90 CA ARG A 12 2.366 -3.303 -0.836 1.00 0.00 C ATOM 91 C ARG A 12 2.642 -4.633 -1.535 1.00 0.00 C ATOM 92 O ARG A 12 3.424 -5.437 -1.068 1.00 0.00 O ATOM 93 CB ARG A 12 2.778 -3.423 0.621 1.00 0.00 C ATOM 94 CG ARG A 12 4.071 -2.641 0.857 1.00 0.00 C ATOM 95 CD ARG A 12 3.804 -1.474 1.811 1.00 0.00 C ATOM 96 NE ARG A 12 4.418 -0.234 1.258 1.00 0.00 N ATOM 97 CZ ARG A 12 4.783 0.729 2.061 1.00 0.00 C ATOM 98 NH1 ARG A 12 4.042 1.037 3.090 1.00 0.00 N ATOM 99 NH2 ARG A 12 5.888 1.386 1.832 1.00 0.00 N ATOM 0 H ARG A 12 0.406 -3.552 -1.622 1.00 0.00 H new ATOM 0 HA ARG A 12 2.933 -2.500 -1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.987 -3.040 1.265 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.923 -4.471 0.883 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.833 -3.298 1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.459 -2.267 -0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.731 -1.335 1.942 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.220 -1.691 2.795 1.00 0.00 H new ATOM 0 HE ARG A 12 4.553 -0.137 0.252 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.177 0.526 3.267 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.327 1.789 3.717 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.466 1.147 1.026 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.173 2.138 2.459 1.00 0.00 H new ATOM 113 N LYS A 13 2.003 -4.878 -2.644 1.00 0.00 N ATOM 114 CA LYS A 13 2.230 -6.164 -3.357 1.00 0.00 C ATOM 115 C LYS A 13 1.709 -7.315 -2.495 1.00 0.00 C ATOM 116 O LYS A 13 0.719 -7.182 -1.802 1.00 0.00 O ATOM 117 CB LYS A 13 3.728 -6.347 -3.605 1.00 0.00 C ATOM 118 CG LYS A 13 4.306 -5.065 -4.206 1.00 0.00 C ATOM 119 CD LYS A 13 4.860 -5.360 -5.601 1.00 0.00 C ATOM 120 CE LYS A 13 6.337 -4.965 -5.654 1.00 0.00 C ATOM 121 NZ LYS A 13 6.448 -3.480 -5.716 1.00 0.00 N ATOM 0 H LYS A 13 1.336 -4.246 -3.086 1.00 0.00 H new ATOM 0 HA LYS A 13 1.703 -6.155 -4.311 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.236 -6.584 -2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.896 -7.186 -4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.534 -4.298 -4.265 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.096 -4.674 -3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.747 -6.419 -5.833 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.297 -4.807 -6.353 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.858 -5.344 -4.775 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.814 -5.414 -6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.451 -3.208 -5.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.964 -3.131 -6.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.007 -3.063 -4.872 1.00 0.00 H new ATOM 135 N GLY A 14 2.365 -8.442 -2.523 1.00 0.00 N ATOM 136 CA GLY A 14 1.900 -9.591 -1.698 1.00 0.00 C ATOM 137 C GLY A 14 3.047 -10.075 -0.809 1.00 0.00 C ATOM 138 O GLY A 14 3.581 -11.150 -0.997 1.00 0.00 O ATOM 0 H GLY A 14 3.201 -8.616 -3.080 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.051 -9.292 -1.084 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.558 -10.401 -2.342 1.00 0.00 H new ATOM 142 N ARG A 15 3.431 -9.289 0.160 1.00 0.00 N ATOM 143 CA ARG A 15 4.543 -9.706 1.059 1.00 0.00 C ATOM 144 C ARG A 15 4.686 -8.696 2.199 1.00 0.00 C ATOM 145 O ARG A 15 4.920 -9.057 3.336 1.00 0.00 O ATOM 146 CB ARG A 15 5.848 -9.766 0.263 1.00 0.00 C ATOM 147 CG ARG A 15 6.438 -11.173 0.361 1.00 0.00 C ATOM 148 CD ARG A 15 7.934 -11.121 0.050 1.00 0.00 C ATOM 149 NE ARG A 15 8.316 -12.312 -0.756 1.00 0.00 N ATOM 150 CZ ARG A 15 9.566 -12.680 -0.820 1.00 0.00 C ATOM 151 NH1 ARG A 15 10.288 -12.722 0.267 1.00 0.00 N ATOM 152 NH2 ARG A 15 10.094 -13.004 -1.967 1.00 0.00 N ATOM 0 H ARG A 15 3.023 -8.377 0.367 1.00 0.00 H new ATOM 0 HA ARG A 15 4.324 -10.690 1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.663 -9.509 -0.780 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.557 -9.034 0.650 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.277 -11.578 1.360 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.933 -11.840 -0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.171 -10.208 -0.496 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.508 -11.096 0.976 1.00 0.00 H new ATOM 0 HE ARG A 15 7.602 -12.840 -1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.875 -12.467 1.164 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.265 -13.009 0.219 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.530 -12.970 -2.816 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.071 -13.291 -2.015 1.00 0.00 H new ATOM 166 N GLU A 16 4.547 -7.432 1.906 1.00 0.00 N ATOM 167 CA GLU A 16 4.674 -6.398 2.971 1.00 0.00 C ATOM 168 C GLU A 16 3.506 -5.418 2.863 1.00 0.00 C ATOM 169 O GLU A 16 3.689 -4.218 2.925 1.00 0.00 O ATOM 170 CB GLU A 16 5.989 -5.639 2.789 1.00 0.00 C ATOM 171 CG GLU A 16 7.091 -6.309 3.613 1.00 0.00 C ATOM 172 CD GLU A 16 7.983 -5.237 4.242 1.00 0.00 C ATOM 173 OE1 GLU A 16 8.329 -4.298 3.545 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.305 -5.374 5.411 1.00 0.00 O ATOM 0 H GLU A 16 4.351 -7.070 0.973 1.00 0.00 H new ATOM 0 HA GLU A 16 4.663 -6.878 3.950 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.268 -5.624 1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.868 -4.602 3.102 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.650 -6.932 4.391 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.686 -6.965 2.978 1.00 0.00 H new ATOM 181 N THR A 17 2.312 -5.919 2.687 1.00 0.00 N ATOM 182 CA THR A 17 1.126 -5.020 2.561 1.00 0.00 C ATOM 183 C THR A 17 1.250 -3.853 3.542 1.00 0.00 C ATOM 184 O THR A 17 1.669 -4.021 4.670 1.00 0.00 O ATOM 185 CB THR A 17 -0.146 -5.812 2.868 1.00 0.00 C ATOM 186 OG1 THR A 17 -1.202 -4.908 3.159 1.00 0.00 O ATOM 187 CG2 THR A 17 0.097 -6.729 4.066 1.00 0.00 C ATOM 0 H THR A 17 2.106 -6.916 2.625 1.00 0.00 H new ATOM 0 HA THR A 17 1.078 -4.629 1.545 1.00 0.00 H new ATOM 0 HB THR A 17 -0.417 -6.419 2.004 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.063 -5.361 3.041 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.811 -7.292 4.283 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.907 -7.421 3.836 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.368 -6.129 4.935 1.00 0.00 H new ATOM 195 N GLY A 18 0.882 -2.668 3.127 1.00 0.00 N ATOM 196 CA GLY A 18 0.974 -1.495 4.043 1.00 0.00 C ATOM 197 C GLY A 18 -0.382 -0.806 4.058 1.00 0.00 C ATOM 198 O GLY A 18 -1.292 -1.239 3.394 1.00 0.00 O ATOM 0 H GLY A 18 0.522 -2.464 2.195 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.250 -1.816 5.047 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.748 -0.806 3.704 1.00 0.00 H new ATOM 202 N ILE A 19 -0.544 0.254 4.797 1.00 0.00 N ATOM 203 CA ILE A 19 -1.864 0.919 4.806 1.00 0.00 C ATOM 204 C ILE A 19 -1.714 2.437 4.766 1.00 0.00 C ATOM 205 O ILE A 19 -1.281 3.057 5.717 1.00 0.00 O ATOM 206 CB ILE A 19 -2.649 0.509 6.047 1.00 0.00 C ATOM 207 CG1 ILE A 19 -2.782 -1.018 6.049 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.034 1.162 5.996 1.00 0.00 C ATOM 209 CD1 ILE A 19 -3.951 -1.457 6.930 1.00 0.00 C ATOM 0 H ILE A 19 0.172 0.680 5.386 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.407 0.604 3.915 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.139 0.832 6.954 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.933 -1.376 5.031 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.858 -1.468 6.412 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.604 0.875 6.880 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.924 2.246 5.971 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.560 0.830 5.101 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.028 -2.544 6.917 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.784 -1.117 7.952 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.876 -1.024 6.550 1.00 0.00 H new ATOM 221 N TYR A 20 -2.094 3.041 3.673 1.00 0.00 N ATOM 222 CA TYR A 20 -2.000 4.522 3.569 1.00 0.00 C ATOM 223 C TYR A 20 -3.236 5.137 4.189 1.00 0.00 C ATOM 224 O TYR A 20 -4.147 4.449 4.608 1.00 0.00 O ATOM 225 CB TYR A 20 -1.973 4.956 2.113 1.00 0.00 C ATOM 226 CG TYR A 20 -1.050 4.058 1.331 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.256 3.843 1.784 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.496 3.438 0.160 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.117 3.005 1.065 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.638 2.599 -0.559 1.00 0.00 C ATOM 231 CZ TYR A 20 0.669 2.382 -0.106 1.00 0.00 C ATOM 232 OH TYR A 20 1.517 1.556 -0.814 1.00 0.00 O ATOM 0 H TYR A 20 -2.466 2.571 2.848 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.089 4.843 4.075 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.978 4.915 1.693 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.638 5.991 2.038 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.600 4.323 2.688 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.504 3.607 -0.190 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.126 2.839 1.413 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.983 2.119 -1.463 1.00 0.00 H new ATOM 0 HH TYR A 20 1.444 0.641 -0.471 1.00 0.00 H new ATOM 242 N ASN A 21 -3.262 6.430 4.233 1.00 0.00 N ATOM 243 CA ASN A 21 -4.404 7.148 4.810 1.00 0.00 C ATOM 244 C ASN A 21 -4.401 8.543 4.193 1.00 0.00 C ATOM 245 O ASN A 21 -4.256 9.541 4.872 1.00 0.00 O ATOM 246 CB ASN A 21 -4.153 7.213 6.294 1.00 0.00 C ATOM 247 CG ASN A 21 -5.042 8.272 6.946 1.00 0.00 C ATOM 248 OD1 ASN A 21 -6.255 8.452 6.502 1.00 0.00 O flip ATOM 249 ND2 ASN A 21 -4.628 8.944 7.871 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.516 7.030 3.882 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.366 6.672 4.620 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.348 6.240 6.744 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.105 7.446 6.481 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.679 8.804 8.219 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.229 9.648 8.299 1.00 0.00 H new ATOM 256 N THR A 22 -4.514 8.610 2.895 1.00 0.00 N ATOM 257 CA THR A 22 -4.471 9.920 2.218 1.00 0.00 C ATOM 258 C THR A 22 -5.094 9.826 0.834 1.00 0.00 C ATOM 259 O THR A 22 -5.271 8.758 0.286 1.00 0.00 O ATOM 260 CB THR A 22 -3.010 10.343 2.062 1.00 0.00 C ATOM 261 OG1 THR A 22 -2.237 9.776 3.110 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.903 11.861 2.111 1.00 0.00 C ATOM 0 H THR A 22 -4.634 7.806 2.279 1.00 0.00 H new ATOM 0 HA THR A 22 -5.027 10.644 2.813 1.00 0.00 H new ATOM 0 HB THR A 22 -2.635 9.989 1.102 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.482 10.366 3.315 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.860 12.156 1.999 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.491 12.294 1.302 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.282 12.222 3.067 1.00 0.00 H new ATOM 270 N TRP A 23 -5.393 10.948 0.252 1.00 0.00 N ATOM 271 CA TRP A 23 -5.944 10.954 -1.124 1.00 0.00 C ATOM 272 C TRP A 23 -4.766 10.740 -2.068 1.00 0.00 C ATOM 273 O TRP A 23 -4.790 9.907 -2.952 1.00 0.00 O ATOM 274 CB TRP A 23 -6.596 12.309 -1.386 1.00 0.00 C ATOM 275 CG TRP A 23 -6.687 12.579 -2.854 1.00 0.00 C ATOM 276 CD1 TRP A 23 -6.269 13.714 -3.463 1.00 0.00 C ATOM 277 CD2 TRP A 23 -7.223 11.728 -3.903 1.00 0.00 C ATOM 278 NE1 TRP A 23 -6.518 13.612 -4.819 1.00 0.00 N ATOM 279 CE2 TRP A 23 -7.106 12.405 -5.140 1.00 0.00 C ATOM 280 CE3 TRP A 23 -7.793 10.445 -3.900 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -7.542 11.828 -6.333 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -8.235 9.860 -5.098 1.00 0.00 C ATOM 283 CH2 TRP A 23 -8.110 10.552 -6.312 1.00 0.00 C ATOM 0 H TRP A 23 -5.278 11.869 0.675 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.694 10.176 -1.268 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.593 12.329 -0.945 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.017 13.096 -0.902 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.815 14.561 -2.970 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.295 14.339 -5.499 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.892 9.904 -2.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.441 12.364 -7.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.673 8.873 -5.085 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.453 10.098 -7.230 1.00 0.00 H new ATOM 294 N ASN A 24 -3.724 11.500 -1.858 1.00 0.00 N ATOM 295 CA ASN A 24 -2.514 11.378 -2.699 1.00 0.00 C ATOM 296 C ASN A 24 -1.894 10.001 -2.486 1.00 0.00 C ATOM 297 O ASN A 24 -1.730 9.234 -3.415 1.00 0.00 O ATOM 298 CB ASN A 24 -1.504 12.460 -2.309 1.00 0.00 C ATOM 299 CG ASN A 24 -2.037 13.830 -2.730 1.00 0.00 C ATOM 300 OD1 ASN A 24 -2.253 14.692 -1.901 1.00 0.00 O ATOM 301 ND2 ASN A 24 -2.260 14.069 -3.993 1.00 0.00 N ATOM 0 H ASN A 24 -3.667 12.209 -1.127 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.784 11.502 -3.748 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.331 12.440 -1.233 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.545 12.268 -2.790 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.616 14.979 -4.285 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.079 13.345 -4.689 1.00 0.00 H new ATOM 308 N GLU A 25 -1.560 9.676 -1.265 1.00 0.00 N ATOM 309 CA GLU A 25 -0.966 8.342 -0.990 1.00 0.00 C ATOM 310 C GLU A 25 -1.757 7.291 -1.758 1.00 0.00 C ATOM 311 O GLU A 25 -1.212 6.382 -2.342 1.00 0.00 O ATOM 312 CB GLU A 25 -1.071 8.035 0.508 1.00 0.00 C ATOM 313 CG GLU A 25 -0.080 8.887 1.302 1.00 0.00 C ATOM 314 CD GLU A 25 1.279 8.897 0.600 1.00 0.00 C ATOM 315 OE1 GLU A 25 1.430 9.651 -0.348 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.146 8.149 1.021 1.00 0.00 O ATOM 0 H GLU A 25 -1.674 10.278 -0.450 1.00 0.00 H new ATOM 0 HA GLU A 25 0.080 8.334 -1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.086 8.230 0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.872 6.978 0.683 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.457 9.905 1.397 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.026 8.491 2.312 1.00 0.00 H new ATOM 323 N CYS A 26 -3.047 7.420 -1.761 1.00 0.00 N ATOM 324 CA CYS A 26 -3.891 6.441 -2.479 1.00 0.00 C ATOM 325 C CYS A 26 -3.494 6.405 -3.947 1.00 0.00 C ATOM 326 O CYS A 26 -2.647 5.638 -4.365 1.00 0.00 O ATOM 327 CB CYS A 26 -5.355 6.863 -2.313 1.00 0.00 C ATOM 328 SG CYS A 26 -6.395 6.044 -3.550 1.00 0.00 S ATOM 0 H CYS A 26 -3.557 8.169 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.756 5.439 -2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.702 6.608 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.442 7.945 -2.415 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.220 4.758 -3.481 1.00 0.00 H new ATOM 334 N LYS A 27 -4.098 7.234 -4.719 1.00 0.00 N ATOM 335 CA LYS A 27 -3.791 7.295 -6.156 1.00 0.00 C ATOM 336 C LYS A 27 -2.278 7.262 -6.375 1.00 0.00 C ATOM 337 O LYS A 27 -1.766 6.457 -7.126 1.00 0.00 O ATOM 338 CB LYS A 27 -4.357 8.608 -6.634 1.00 0.00 C ATOM 339 CG LYS A 27 -5.709 8.372 -7.310 1.00 0.00 C ATOM 340 CD LYS A 27 -5.591 8.670 -8.806 1.00 0.00 C ATOM 341 CE LYS A 27 -6.849 9.401 -9.280 1.00 0.00 C ATOM 342 NZ LYS A 27 -6.983 9.254 -10.756 1.00 0.00 N ATOM 0 H LYS A 27 -4.813 7.892 -4.408 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.215 6.449 -6.697 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.474 9.292 -5.793 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.667 9.079 -7.334 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.028 7.341 -7.158 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.469 9.011 -6.860 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.709 9.280 -8.998 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.464 7.742 -9.364 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.729 8.993 -8.782 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.792 10.456 -9.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.838 9.751 -11.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.148 9.663 -11.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.056 8.245 -10.999 1.00 0.00 H new ATOM 356 N ASN A 28 -1.559 8.132 -5.723 1.00 0.00 N ATOM 357 CA ASN A 28 -0.080 8.154 -5.889 1.00 0.00 C ATOM 358 C ASN A 28 0.461 6.725 -5.831 1.00 0.00 C ATOM 359 O ASN A 28 1.296 6.333 -6.622 1.00 0.00 O ATOM 360 CB ASN A 28 0.540 8.980 -4.763 1.00 0.00 C ATOM 361 CG ASN A 28 2.043 9.132 -5.006 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.838 8.131 -4.746 1.00 0.00 O flip ATOM 363 ND2 ASN A 28 2.498 10.172 -5.440 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.933 8.830 -5.081 1.00 0.00 H new ATOM 0 HA ASN A 28 0.174 8.598 -6.852 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.068 9.961 -4.716 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.364 8.495 -3.803 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.877 10.955 -5.643 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.501 10.262 -5.601 1.00 0.00 H new ATOM 370 N GLN A 29 -0.009 5.943 -4.898 1.00 0.00 N ATOM 371 CA GLN A 29 0.474 4.542 -4.785 1.00 0.00 C ATOM 372 C GLN A 29 -0.111 3.707 -5.923 1.00 0.00 C ATOM 373 O GLN A 29 0.485 2.748 -6.372 1.00 0.00 O ATOM 374 CB GLN A 29 0.027 3.961 -3.436 1.00 0.00 C ATOM 375 CG GLN A 29 0.773 4.630 -2.257 1.00 0.00 C ATOM 376 CD GLN A 29 1.707 5.749 -2.740 1.00 0.00 C ATOM 377 OE1 GLN A 29 1.301 6.887 -2.849 1.00 0.00 O ATOM 378 NE2 GLN A 29 2.947 5.469 -3.034 1.00 0.00 N ATOM 0 H GLN A 29 -0.709 6.217 -4.208 1.00 0.00 H new ATOM 0 HA GLN A 29 1.562 4.523 -4.848 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.047 4.102 -3.316 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.211 2.887 -3.422 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.049 5.039 -1.553 1.00 0.00 H new ATOM 0 HG3 GLN A 29 1.352 3.879 -1.719 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.289 4.513 -2.943 1.00 0.00 H new ATOM 0 HE22 GLN A 29 3.574 6.207 -3.355 1.00 0.00 H new ATOM 387 N VAL A 30 -1.277 4.058 -6.389 1.00 0.00 N ATOM 388 CA VAL A 30 -1.898 3.275 -7.493 1.00 0.00 C ATOM 389 C VAL A 30 -2.653 4.207 -8.443 1.00 0.00 C ATOM 390 O VAL A 30 -3.866 4.273 -8.431 1.00 0.00 O ATOM 391 CB VAL A 30 -2.865 2.256 -6.893 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.069 1.199 -6.131 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.807 2.968 -5.924 1.00 0.00 C ATOM 0 H VAL A 30 -1.825 4.850 -6.054 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.119 2.761 -8.057 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.442 1.783 -7.688 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.754 0.468 -5.700 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.385 0.696 -6.814 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.500 1.677 -5.334 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.500 2.245 -5.493 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.226 3.434 -5.128 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.368 3.734 -6.459 1.00 0.00 H new ATOM 403 N ASP A 31 -1.944 4.922 -9.274 1.00 0.00 N ATOM 404 CA ASP A 31 -2.618 5.841 -10.233 1.00 0.00 C ATOM 405 C ASP A 31 -2.453 5.297 -11.649 1.00 0.00 C ATOM 406 O ASP A 31 -3.241 5.566 -12.533 1.00 0.00 O ATOM 407 CB ASP A 31 -1.985 7.229 -10.139 1.00 0.00 C ATOM 408 CG ASP A 31 -2.728 8.196 -11.064 1.00 0.00 C ATOM 409 OD1 ASP A 31 -2.805 7.911 -12.247 1.00 0.00 O ATOM 410 OD2 ASP A 31 -3.207 9.204 -10.572 1.00 0.00 O ATOM 0 H ASP A 31 -0.926 4.909 -9.330 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.678 5.912 -9.991 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.026 7.589 -9.111 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.932 7.179 -10.418 1.00 0.00 H new ATOM 415 N GLY A 32 -1.428 4.528 -11.862 1.00 0.00 N ATOM 416 CA GLY A 32 -1.187 3.947 -13.213 1.00 0.00 C ATOM 417 C GLY A 32 -0.920 2.446 -13.081 1.00 0.00 C ATOM 418 O GLY A 32 0.054 1.933 -13.594 1.00 0.00 O ATOM 0 H GLY A 32 -0.739 4.273 -11.154 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.052 4.119 -13.854 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.337 4.439 -13.686 1.00 0.00 H new ATOM 422 N TYR A 33 -1.777 1.738 -12.395 1.00 0.00 N ATOM 423 CA TYR A 33 -1.574 0.281 -12.226 1.00 0.00 C ATOM 424 C TYR A 33 -2.782 -0.475 -12.783 1.00 0.00 C ATOM 425 O TYR A 33 -3.890 -0.339 -12.301 1.00 0.00 O ATOM 426 CB TYR A 33 -1.398 -0.041 -10.740 1.00 0.00 C ATOM 427 CG TYR A 33 -0.226 0.740 -10.200 1.00 0.00 C ATOM 428 CD1 TYR A 33 -0.286 2.135 -10.148 1.00 0.00 C ATOM 429 CD2 TYR A 33 0.920 0.070 -9.756 1.00 0.00 C ATOM 430 CE1 TYR A 33 0.799 2.866 -9.651 1.00 0.00 C ATOM 431 CE2 TYR A 33 2.007 0.800 -9.259 1.00 0.00 C ATOM 432 CZ TYR A 33 1.947 2.197 -9.207 1.00 0.00 C ATOM 433 OH TYR A 33 3.018 2.916 -8.716 1.00 0.00 O ATOM 0 H TYR A 33 -2.611 2.114 -11.944 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.680 -0.027 -12.769 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.304 0.213 -10.190 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.232 -1.110 -10.604 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.171 2.650 -10.492 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.966 -1.008 -9.797 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.751 3.944 -9.610 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.892 0.285 -8.916 1.00 0.00 H new ATOM 0 HH TYR A 33 3.732 2.299 -8.450 1.00 0.00 H new ATOM 443 N GLY A 34 -2.577 -1.268 -13.798 1.00 0.00 N ATOM 444 CA GLY A 34 -3.711 -2.030 -14.392 1.00 0.00 C ATOM 445 C GLY A 34 -4.397 -2.870 -13.314 1.00 0.00 C ATOM 446 O GLY A 34 -5.509 -2.590 -12.911 1.00 0.00 O ATOM 0 H GLY A 34 -1.672 -1.421 -14.242 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.428 -1.342 -14.840 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.347 -2.676 -15.191 1.00 0.00 H new ATOM 450 N GLY A 35 -3.751 -3.905 -12.849 1.00 0.00 N ATOM 451 CA GLY A 35 -4.380 -4.762 -11.804 1.00 0.00 C ATOM 452 C GLY A 35 -3.496 -4.804 -10.557 1.00 0.00 C ATOM 453 O GLY A 35 -3.257 -5.854 -9.991 1.00 0.00 O ATOM 0 H GLY A 35 -2.819 -4.193 -13.146 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.365 -4.373 -11.548 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.526 -5.771 -12.190 1.00 0.00 H new ATOM 457 N ALA A 36 -3.013 -3.675 -10.116 1.00 0.00 N ATOM 458 CA ALA A 36 -2.151 -3.661 -8.901 1.00 0.00 C ATOM 459 C ALA A 36 -2.830 -4.467 -7.791 1.00 0.00 C ATOM 460 O ALA A 36 -3.965 -4.880 -7.918 1.00 0.00 O ATOM 461 CB ALA A 36 -1.947 -2.218 -8.431 1.00 0.00 C ATOM 0 H ALA A 36 -3.178 -2.764 -10.543 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.183 -4.103 -9.137 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.316 -2.211 -7.542 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.466 -1.642 -9.222 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.913 -1.773 -8.194 1.00 0.00 H new ATOM 467 N ILE A 37 -2.148 -4.687 -6.698 1.00 0.00 N ATOM 468 CA ILE A 37 -2.764 -5.458 -5.580 1.00 0.00 C ATOM 469 C ILE A 37 -3.620 -4.523 -4.739 1.00 0.00 C ATOM 470 O ILE A 37 -4.730 -4.841 -4.366 1.00 0.00 O ATOM 471 CB ILE A 37 -1.660 -6.061 -4.699 1.00 0.00 C ATOM 472 CG1 ILE A 37 -2.292 -6.899 -3.578 1.00 0.00 C ATOM 473 CG2 ILE A 37 -0.811 -4.946 -4.092 1.00 0.00 C ATOM 474 CD1 ILE A 37 -2.912 -5.987 -2.511 1.00 0.00 C ATOM 0 H ILE A 37 -1.194 -4.367 -6.532 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.381 -6.259 -5.988 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.024 -6.700 -5.312 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.057 -7.555 -3.993 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.536 -7.539 -3.123 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.030 -5.382 -3.468 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.354 -4.361 -4.890 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.442 -4.298 -3.483 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.355 -6.597 -1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.138 -5.349 -2.083 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.683 -5.366 -2.967 1.00 0.00 H new ATOM 486 N TYR A 38 -3.070 -3.385 -4.440 1.00 0.00 N ATOM 487 CA TYR A 38 -3.746 -2.344 -3.605 1.00 0.00 C ATOM 488 C TYR A 38 -5.158 -2.751 -3.157 1.00 0.00 C ATOM 489 O TYR A 38 -6.048 -2.956 -3.959 1.00 0.00 O ATOM 490 CB TYR A 38 -3.828 -1.050 -4.406 1.00 0.00 C ATOM 491 CG TYR A 38 -4.786 -1.221 -5.562 1.00 0.00 C ATOM 492 CD1 TYR A 38 -4.455 -2.054 -6.634 1.00 0.00 C ATOM 493 CD2 TYR A 38 -6.007 -0.547 -5.557 1.00 0.00 C ATOM 494 CE1 TYR A 38 -5.349 -2.208 -7.702 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.903 -0.695 -6.617 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.575 -1.529 -7.694 1.00 0.00 C ATOM 497 OH TYR A 38 -7.456 -1.679 -8.746 1.00 0.00 O ATOM 0 H TYR A 38 -2.137 -3.117 -4.752 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.151 -2.216 -2.701 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.161 -0.235 -3.764 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.840 -0.779 -4.778 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.511 -2.579 -6.639 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -6.261 0.095 -4.726 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.093 -2.850 -8.532 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.846 -0.168 -6.607 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.258 -1.140 -8.581 1.00 0.00 H new ATOM 507 N LYS A 39 -5.363 -2.833 -1.868 1.00 0.00 N ATOM 508 CA LYS A 39 -6.705 -3.186 -1.324 1.00 0.00 C ATOM 509 C LYS A 39 -7.294 -1.935 -0.674 1.00 0.00 C ATOM 510 O LYS A 39 -7.034 -1.634 0.475 1.00 0.00 O ATOM 511 CB LYS A 39 -6.565 -4.290 -0.273 1.00 0.00 C ATOM 512 CG LYS A 39 -5.730 -5.434 -0.848 1.00 0.00 C ATOM 513 CD LYS A 39 -6.533 -6.151 -1.935 1.00 0.00 C ATOM 514 CE LYS A 39 -7.164 -7.416 -1.353 1.00 0.00 C ATOM 515 NZ LYS A 39 -8.603 -7.163 -1.058 1.00 0.00 N ATOM 0 H LYS A 39 -4.647 -2.668 -1.161 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.354 -3.544 -2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.091 -3.894 0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.549 -4.655 0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.799 -5.047 -1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.460 -6.135 -0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.308 -5.491 -2.324 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.884 -6.408 -2.772 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.066 -8.242 -2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.641 -7.710 -0.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.061 -8.053 -0.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.683 -6.471 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -9.071 -6.788 -1.908 1.00 0.00 H new ATOM 529 N LYS A 40 -8.057 -1.188 -1.415 1.00 0.00 N ATOM 530 CA LYS A 40 -8.641 0.069 -0.870 1.00 0.00 C ATOM 531 C LYS A 40 -9.315 -0.169 0.477 1.00 0.00 C ATOM 532 O LYS A 40 -9.874 -1.216 0.740 1.00 0.00 O ATOM 533 CB LYS A 40 -9.665 0.615 -1.863 1.00 0.00 C ATOM 534 CG LYS A 40 -9.487 2.123 -1.992 1.00 0.00 C ATOM 535 CD LYS A 40 -10.777 2.823 -1.568 1.00 0.00 C ATOM 536 CE LYS A 40 -10.649 4.329 -1.804 1.00 0.00 C ATOM 537 NZ LYS A 40 -11.246 4.677 -3.125 1.00 0.00 N ATOM 0 H LYS A 40 -8.305 -1.394 -2.383 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.835 0.788 -0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.537 0.138 -2.835 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.675 0.384 -1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.657 2.457 -1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.239 2.385 -3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.620 2.427 -2.134 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.980 2.626 -0.515 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.154 4.877 -1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.600 4.624 -1.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.159 5.701 -3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.745 4.164 -3.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.251 4.409 -3.133 1.00 0.00 H new ATOM 551 N PHE A 41 -9.261 0.818 1.330 1.00 0.00 N ATOM 552 CA PHE A 41 -9.889 0.697 2.670 1.00 0.00 C ATOM 553 C PHE A 41 -10.160 2.084 3.242 1.00 0.00 C ATOM 554 O PHE A 41 -9.668 3.088 2.756 1.00 0.00 O ATOM 555 CB PHE A 41 -8.959 -0.051 3.603 1.00 0.00 C ATOM 556 CG PHE A 41 -9.466 -1.463 3.744 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.690 -1.696 4.379 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.728 -2.533 3.227 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.177 -3.000 4.501 1.00 0.00 C ATOM 560 CE2 PHE A 41 -9.214 -3.841 3.351 1.00 0.00 C ATOM 561 CZ PHE A 41 -10.440 -4.074 3.987 1.00 0.00 C ATOM 0 H PHE A 41 -8.803 1.711 1.150 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.829 0.153 2.573 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -7.943 -0.050 3.208 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.923 0.439 4.576 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.259 -0.868 4.775 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.785 -2.351 2.733 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.122 -3.180 4.992 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.644 -4.669 2.957 1.00 0.00 H new ATOM 0 HZ PHE A 41 -10.817 -5.082 4.081 1.00 0.00 H new ATOM 571 N ASN A 42 -10.944 2.143 4.273 1.00 0.00 N ATOM 572 CA ASN A 42 -11.265 3.447 4.891 1.00 0.00 C ATOM 573 C ASN A 42 -11.292 3.269 6.405 1.00 0.00 C ATOM 574 O ASN A 42 -12.203 3.707 7.081 1.00 0.00 O ATOM 575 CB ASN A 42 -12.635 3.873 4.393 1.00 0.00 C ATOM 576 CG ASN A 42 -12.478 4.969 3.336 1.00 0.00 C ATOM 577 OD1 ASN A 42 -11.387 5.222 2.863 1.00 0.00 O ATOM 578 ND2 ASN A 42 -13.529 5.635 2.941 1.00 0.00 N ATOM 0 H ASN A 42 -11.380 1.335 4.717 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.525 4.204 4.631 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.161 3.018 3.969 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.238 4.239 5.224 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -13.434 6.366 2.236 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -14.445 5.424 3.337 1.00 0.00 H new ATOM 585 N SER A 43 -10.302 2.614 6.941 1.00 0.00 N ATOM 586 CA SER A 43 -10.268 2.383 8.404 1.00 0.00 C ATOM 587 C SER A 43 -9.115 1.434 8.729 1.00 0.00 C ATOM 588 O SER A 43 -9.233 0.233 8.594 1.00 0.00 O ATOM 589 CB SER A 43 -11.588 1.755 8.846 1.00 0.00 C ATOM 590 OG SER A 43 -11.413 1.135 10.113 1.00 0.00 O ATOM 0 H SER A 43 -9.513 2.228 6.423 1.00 0.00 H new ATOM 0 HA SER A 43 -10.125 3.328 8.928 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.365 2.518 8.906 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.918 1.020 8.112 1.00 0.00 H new ATOM 0 HG SER A 43 -12.259 0.732 10.400 1.00 0.00 H new ATOM 596 N TYR A 44 -8.004 1.973 9.149 1.00 0.00 N ATOM 597 CA TYR A 44 -6.823 1.124 9.491 1.00 0.00 C ATOM 598 C TYR A 44 -7.287 -0.175 10.157 1.00 0.00 C ATOM 599 O TYR A 44 -6.652 -1.201 10.052 1.00 0.00 O ATOM 600 CB TYR A 44 -5.922 1.897 10.460 1.00 0.00 C ATOM 601 CG TYR A 44 -4.478 1.494 10.265 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.159 0.299 9.608 1.00 0.00 C ATOM 603 CD2 TYR A 44 -3.455 2.319 10.750 1.00 0.00 C ATOM 604 CE1 TYR A 44 -2.820 -0.070 9.437 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.116 1.950 10.578 1.00 0.00 C ATOM 606 CZ TYR A 44 -1.799 0.755 9.922 1.00 0.00 C ATOM 607 OH TYR A 44 -0.479 0.390 9.755 1.00 0.00 O ATOM 0 H TYR A 44 -7.860 2.975 9.272 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.274 0.880 8.581 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.033 2.969 10.295 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.227 1.699 11.488 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.947 -0.338 9.233 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.700 3.241 11.257 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.575 -0.992 8.931 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.328 2.587 10.951 1.00 0.00 H new ATOM 0 HH TYR A 44 0.102 1.074 10.149 1.00 0.00 H new ATOM 617 N GLU A 45 -8.394 -0.135 10.844 1.00 0.00 N ATOM 618 CA GLU A 45 -8.897 -1.363 11.522 1.00 0.00 C ATOM 619 C GLU A 45 -9.323 -2.402 10.480 1.00 0.00 C ATOM 620 O GLU A 45 -9.036 -3.576 10.613 1.00 0.00 O ATOM 621 CB GLU A 45 -10.097 -1.003 12.402 1.00 0.00 C ATOM 622 CG GLU A 45 -9.626 -0.159 13.588 1.00 0.00 C ATOM 623 CD GLU A 45 -8.500 -0.889 14.321 1.00 0.00 C ATOM 624 OE1 GLU A 45 -8.770 -1.936 14.886 1.00 0.00 O ATOM 625 OE2 GLU A 45 -7.388 -0.389 14.305 1.00 0.00 O ATOM 0 H GLU A 45 -8.973 0.696 10.966 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.101 -1.782 12.138 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.836 -0.451 11.820 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.585 -1.910 12.759 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.277 0.813 13.240 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.457 0.026 14.269 1.00 0.00 H new ATOM 632 N GLN A 46 -9.999 -1.988 9.443 1.00 0.00 N ATOM 633 CA GLN A 46 -10.428 -2.952 8.411 1.00 0.00 C ATOM 634 C GLN A 46 -9.232 -3.281 7.540 1.00 0.00 C ATOM 635 O GLN A 46 -8.860 -4.425 7.360 1.00 0.00 O ATOM 636 CB GLN A 46 -11.536 -2.332 7.562 1.00 0.00 C ATOM 637 CG GLN A 46 -12.715 -1.951 8.458 1.00 0.00 C ATOM 638 CD GLN A 46 -14.016 -2.461 7.837 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.052 -2.807 6.673 1.00 0.00 O ATOM 640 NE2 GLN A 46 -15.094 -2.523 8.569 1.00 0.00 N ATOM 0 H GLN A 46 -10.270 -1.019 9.273 1.00 0.00 H new ATOM 0 HA GLN A 46 -10.810 -3.861 8.876 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.160 -1.450 7.043 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -11.860 -3.038 6.797 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -12.583 -2.378 9.452 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.758 -0.869 8.579 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.064 -2.233 9.546 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.967 -2.862 8.164 1.00 0.00 H new ATOM 649 N ALA A 47 -8.622 -2.272 7.016 1.00 0.00 N ATOM 650 CA ALA A 47 -7.435 -2.481 6.167 1.00 0.00 C ATOM 651 C ALA A 47 -6.431 -3.332 6.935 1.00 0.00 C ATOM 652 O ALA A 47 -5.974 -4.355 6.462 1.00 0.00 O ATOM 653 CB ALA A 47 -6.814 -1.128 5.844 1.00 0.00 C ATOM 0 H ALA A 47 -8.898 -1.298 7.141 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.714 -2.984 5.241 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.935 -1.272 5.216 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.541 -0.511 5.315 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.522 -0.632 6.769 1.00 0.00 H new ATOM 659 N LYS A 48 -6.093 -2.922 8.125 1.00 0.00 N ATOM 660 CA LYS A 48 -5.126 -3.718 8.932 1.00 0.00 C ATOM 661 C LYS A 48 -5.708 -5.111 9.136 1.00 0.00 C ATOM 662 O LYS A 48 -5.027 -6.111 9.013 1.00 0.00 O ATOM 663 CB LYS A 48 -4.908 -3.064 10.297 1.00 0.00 C ATOM 664 CG LYS A 48 -3.698 -3.703 10.982 1.00 0.00 C ATOM 665 CD LYS A 48 -2.477 -3.598 10.065 1.00 0.00 C ATOM 666 CE LYS A 48 -1.245 -3.235 10.893 1.00 0.00 C ATOM 667 NZ LYS A 48 -0.126 -2.876 9.977 1.00 0.00 N ATOM 0 H LYS A 48 -6.442 -2.075 8.573 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.170 -3.769 8.410 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.748 -1.993 10.177 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.796 -3.186 10.917 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.498 -3.204 11.930 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.906 -4.748 11.210 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.315 -4.544 9.548 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.649 -2.842 9.299 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.471 -2.399 11.555 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.957 -4.075 11.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.779 -3.150 10.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.243 -3.377 9.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.132 -1.850 9.807 1.00 0.00 H new ATOM 681 N SER A 49 -6.972 -5.178 9.448 1.00 0.00 N ATOM 682 CA SER A 49 -7.619 -6.492 9.663 1.00 0.00 C ATOM 683 C SER A 49 -7.249 -7.442 8.523 1.00 0.00 C ATOM 684 O SER A 49 -6.836 -8.562 8.751 1.00 0.00 O ATOM 685 CB SER A 49 -9.137 -6.312 9.705 1.00 0.00 C ATOM 686 OG SER A 49 -9.756 -7.579 9.879 1.00 0.00 O ATOM 0 H SER A 49 -7.585 -4.371 9.563 1.00 0.00 H new ATOM 0 HA SER A 49 -7.276 -6.913 10.608 1.00 0.00 H new ATOM 0 HB2 SER A 49 -9.413 -5.645 10.521 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.485 -5.848 8.782 1.00 0.00 H new ATOM 0 HG SER A 49 -10.729 -7.466 9.908 1.00 0.00 H new ATOM 692 N PHE A 50 -7.395 -7.015 7.295 1.00 0.00 N ATOM 693 CA PHE A 50 -7.049 -7.918 6.162 1.00 0.00 C ATOM 694 C PHE A 50 -5.532 -7.966 5.975 1.00 0.00 C ATOM 695 O PHE A 50 -4.992 -8.919 5.448 1.00 0.00 O ATOM 696 CB PHE A 50 -7.722 -7.426 4.882 1.00 0.00 C ATOM 697 CG PHE A 50 -8.722 -8.462 4.425 1.00 0.00 C ATOM 698 CD1 PHE A 50 -8.277 -9.700 3.945 1.00 0.00 C ATOM 699 CD2 PHE A 50 -10.095 -8.188 4.489 1.00 0.00 C ATOM 700 CE1 PHE A 50 -9.203 -10.663 3.527 1.00 0.00 C ATOM 701 CE2 PHE A 50 -11.020 -9.152 4.072 1.00 0.00 C ATOM 702 CZ PHE A 50 -10.575 -10.389 3.591 1.00 0.00 C ATOM 0 H PHE A 50 -7.735 -6.090 7.032 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.407 -8.923 6.386 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.221 -6.474 5.061 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -6.976 -7.254 4.106 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -7.219 -9.912 3.897 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -10.439 -7.234 4.860 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.860 -11.617 3.155 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -12.078 -8.941 4.121 1.00 0.00 H new ATOM 0 HZ PHE A 50 -11.290 -11.132 3.269 1.00 0.00 H new ATOM 712 N LEU A 51 -4.839 -6.942 6.391 1.00 0.00 N ATOM 713 CA LEU A 51 -3.365 -6.922 6.229 1.00 0.00 C ATOM 714 C LEU A 51 -2.756 -8.176 6.860 1.00 0.00 C ATOM 715 O LEU A 51 -2.493 -9.154 6.191 1.00 0.00 O ATOM 716 CB LEU A 51 -2.801 -5.681 6.918 1.00 0.00 C ATOM 717 CG LEU A 51 -2.209 -4.728 5.876 1.00 0.00 C ATOM 718 CD1 LEU A 51 -3.333 -3.988 5.150 1.00 0.00 C ATOM 719 CD2 LEU A 51 -1.309 -3.708 6.576 1.00 0.00 C ATOM 0 H LEU A 51 -5.236 -6.116 6.838 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.118 -6.900 5.168 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.588 -5.177 7.479 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.034 -5.970 7.636 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.629 -5.303 5.154 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.905 -3.312 4.410 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.980 -4.709 4.651 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.916 -3.415 5.871 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.886 -3.028 5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.896 -3.140 7.298 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.503 -4.228 7.093 1.00 0.00 H new ATOM 731 N GLY A 52 -2.520 -8.151 8.144 1.00 0.00 N ATOM 732 CA GLY A 52 -1.917 -9.338 8.811 1.00 0.00 C ATOM 733 C GLY A 52 -2.697 -9.699 10.079 1.00 0.00 C ATOM 734 O GLY A 52 -2.537 -10.773 10.623 1.00 0.00 O ATOM 0 H GLY A 52 -2.719 -7.361 8.758 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.915 -10.185 8.125 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.877 -9.130 9.064 1.00 0.00 H new TER 738 GLY A 52