USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 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 20 TYR OH : rot -126:sc= -0.265! USER MOD Set 1.2: A 29 GLN : amide:sc= -1.82! C(o=-2.1!,f=-7.8!) USER MOD Single : A 7 ASN : amide:sc= -1.3 K(o=-1.3,f=-5.3!) USER MOD Single : A 9 TYR OH : rot -66:sc= 1.68 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -177:sc= -2.4 USER MOD Single : A 21 ASN : amide:sc= -1.87! C(o=-1.9!,f=-1.8!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.59 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 CYS SG : rot 49:sc= -0.237! USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0792 K(o=-0.079,f=-1.5!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 30:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000725) USER MOD Single : A 42 ASN : amide:sc= -0.0334 X(o=-0.033,f=0) USER MOD Single : A 43 SER OG : rot 60:sc= 0.114 USER MOD Single : A 44 TYR OH : rot 179:sc= -1.78! USER MOD Single : A 46 GLN : amide:sc= -0.17 K(o=-0.17,f=-1.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -7.651 11.807 1.333 1.00 0.00 N ATOM 2 CA GLY A 6 -6.828 10.997 2.280 1.00 0.00 C ATOM 3 C GLY A 6 -7.552 9.679 2.559 1.00 0.00 C ATOM 4 O GLY A 6 -8.509 9.640 3.305 1.00 0.00 O ATOM 0 HA2 GLY A 6 -5.843 10.804 1.854 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.672 11.546 3.209 1.00 0.00 H new ATOM 8 N ASN A 7 -7.127 8.599 1.956 1.00 0.00 N ATOM 9 CA ASN A 7 -7.827 7.315 2.192 1.00 0.00 C ATOM 10 C ASN A 7 -6.914 6.308 2.870 1.00 0.00 C ATOM 11 O ASN A 7 -5.709 6.408 2.819 1.00 0.00 O ATOM 12 CB ASN A 7 -8.266 6.717 0.870 1.00 0.00 C ATOM 13 CG ASN A 7 -9.061 7.746 0.067 1.00 0.00 C ATOM 14 OD1 ASN A 7 -8.654 8.885 -0.054 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.186 7.392 -0.490 1.00 0.00 N ATOM 0 H ASN A 7 -6.333 8.556 1.317 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.684 7.523 2.832 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.394 6.394 0.301 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.877 5.832 1.047 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.725 8.071 -1.028 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.527 6.436 -0.388 1.00 0.00 H new ATOM 22 N PHE A 8 -7.490 5.299 3.451 1.00 0.00 N ATOM 23 CA PHE A 8 -6.668 4.240 4.089 1.00 0.00 C ATOM 24 C PHE A 8 -6.402 3.188 3.023 1.00 0.00 C ATOM 25 O PHE A 8 -7.255 2.920 2.203 1.00 0.00 O ATOM 26 CB PHE A 8 -7.437 3.612 5.254 1.00 0.00 C ATOM 27 CG PHE A 8 -7.139 4.367 6.527 1.00 0.00 C ATOM 28 CD1 PHE A 8 -6.028 4.018 7.304 1.00 0.00 C ATOM 29 CD2 PHE A 8 -7.974 5.415 6.932 1.00 0.00 C ATOM 30 CE1 PHE A 8 -5.752 4.718 8.485 1.00 0.00 C ATOM 31 CE2 PHE A 8 -7.698 6.114 8.113 1.00 0.00 C ATOM 32 CZ PHE A 8 -6.586 5.765 8.890 1.00 0.00 C ATOM 0 H PHE A 8 -8.499 5.161 3.512 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.737 4.651 4.479 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.507 3.633 5.049 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.155 2.565 5.366 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.384 3.209 6.993 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -8.831 5.684 6.333 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.894 4.449 9.084 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.342 6.922 8.425 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.373 6.304 9.801 1.00 0.00 H new ATOM 42 N TYR A 9 -5.243 2.597 2.980 1.00 0.00 N ATOM 43 CA TYR A 9 -5.032 1.598 1.899 1.00 0.00 C ATOM 44 C TYR A 9 -4.505 0.281 2.420 1.00 0.00 C ATOM 45 O TYR A 9 -3.335 0.155 2.699 1.00 0.00 O ATOM 46 CB TYR A 9 -4.018 2.109 0.881 1.00 0.00 C ATOM 47 CG TYR A 9 -4.540 1.914 -0.524 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.618 1.059 -0.777 1.00 0.00 C ATOM 49 CD2 TYR A 9 -3.981 2.655 -1.562 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.136 0.955 -2.070 1.00 0.00 C ATOM 51 CE2 TYR A 9 -4.485 2.540 -2.860 1.00 0.00 C ATOM 52 CZ TYR A 9 -5.569 1.694 -3.115 1.00 0.00 C ATOM 53 OH TYR A 9 -6.084 1.593 -4.391 1.00 0.00 O ATOM 0 H TYR A 9 -4.462 2.752 3.617 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.011 1.446 1.445 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.816 3.165 1.058 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.073 1.579 1.002 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.049 0.480 0.026 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.155 3.321 -1.363 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.975 0.303 -2.264 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.038 3.104 -3.665 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.929 0.689 -4.736 1.00 0.00 H new ATOM 63 N ALA A 10 -5.326 -0.727 2.473 1.00 0.00 N ATOM 64 CA ALA A 10 -4.804 -2.039 2.902 1.00 0.00 C ATOM 65 C ALA A 10 -4.092 -2.616 1.687 1.00 0.00 C ATOM 66 O ALA A 10 -4.618 -3.435 0.960 1.00 0.00 O ATOM 67 CB ALA A 10 -5.950 -2.957 3.333 1.00 0.00 C ATOM 0 H ALA A 10 -6.319 -0.697 2.241 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.133 -1.944 3.756 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.547 -3.920 3.646 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.488 -2.501 4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.633 -3.104 2.496 1.00 0.00 H new ATOM 73 N VAL A 11 -2.910 -2.125 1.435 1.00 0.00 N ATOM 74 CA VAL A 11 -2.151 -2.553 0.231 1.00 0.00 C ATOM 75 C VAL A 11 -1.112 -3.618 0.567 1.00 0.00 C ATOM 76 O VAL A 11 -0.701 -3.773 1.699 1.00 0.00 O ATOM 77 CB VAL A 11 -1.448 -1.322 -0.336 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.845 -1.648 -1.695 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.463 -0.188 -0.489 1.00 0.00 C ATOM 0 H VAL A 11 -2.434 -1.438 2.020 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.842 -2.987 -0.491 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.652 -1.017 0.344 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.345 -0.765 -2.093 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.122 -2.456 -1.588 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.635 -1.957 -2.379 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.966 0.693 -0.894 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.257 -0.500 -1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.890 0.052 0.485 1.00 0.00 H new ATOM 89 N ARG A 12 -0.674 -4.343 -0.430 1.00 0.00 N ATOM 90 CA ARG A 12 0.352 -5.389 -0.192 1.00 0.00 C ATOM 91 C ARG A 12 0.793 -5.993 -1.530 1.00 0.00 C ATOM 92 O ARG A 12 1.128 -7.157 -1.613 1.00 0.00 O ATOM 93 CB ARG A 12 -0.230 -6.487 0.700 1.00 0.00 C ATOM 94 CG ARG A 12 0.430 -6.433 2.079 1.00 0.00 C ATOM 95 CD ARG A 12 -0.407 -7.232 3.078 1.00 0.00 C ATOM 96 NE ARG A 12 -0.188 -8.688 2.853 1.00 0.00 N ATOM 97 CZ ARG A 12 -1.197 -9.464 2.566 1.00 0.00 C ATOM 98 NH1 ARG A 12 -1.965 -9.915 3.520 1.00 0.00 N ATOM 99 NH2 ARG A 12 -1.441 -9.787 1.325 1.00 0.00 N ATOM 0 H ARG A 12 -0.986 -4.252 -1.397 1.00 0.00 H new ATOM 0 HA ARG A 12 1.214 -4.941 0.303 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.308 -6.358 0.797 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.066 -7.464 0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.440 -6.841 2.027 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.521 -5.398 2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.130 -6.965 4.098 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.463 -6.989 2.961 1.00 0.00 H new ATOM 0 HE ARG A 12 0.752 -9.079 2.923 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.776 -9.661 4.490 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.754 -10.522 3.296 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.843 -9.433 0.579 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.230 -10.394 1.102 1.00 0.00 H new ATOM 113 N LYS A 13 0.796 -5.213 -2.578 1.00 0.00 N ATOM 114 CA LYS A 13 1.219 -5.746 -3.905 1.00 0.00 C ATOM 115 C LYS A 13 2.582 -6.430 -3.771 1.00 0.00 C ATOM 116 O LYS A 13 2.682 -7.641 -3.762 1.00 0.00 O ATOM 117 CB LYS A 13 1.322 -4.595 -4.909 1.00 0.00 C ATOM 118 CG LYS A 13 1.825 -5.131 -6.252 1.00 0.00 C ATOM 119 CD LYS A 13 2.441 -3.989 -7.064 1.00 0.00 C ATOM 120 CE LYS A 13 3.486 -4.555 -8.029 1.00 0.00 C ATOM 121 NZ LYS A 13 2.879 -4.719 -9.381 1.00 0.00 N ATOM 0 H LYS A 13 0.524 -4.230 -2.572 1.00 0.00 H new ATOM 0 HA LYS A 13 0.483 -6.469 -4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.349 -4.121 -5.036 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.002 -3.830 -4.533 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.565 -5.914 -6.088 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.002 -5.582 -6.806 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.664 -3.463 -7.620 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.903 -3.262 -6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.346 -3.887 -8.083 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.851 -5.515 -7.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.589 -5.104 -10.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.072 -5.373 -9.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.551 -3.795 -9.729 1.00 0.00 H new ATOM 135 N GLY A 14 3.635 -5.663 -3.667 1.00 0.00 N ATOM 136 CA GLY A 14 4.991 -6.271 -3.534 1.00 0.00 C ATOM 137 C GLY A 14 5.990 -5.198 -3.090 1.00 0.00 C ATOM 138 O GLY A 14 6.242 -5.020 -1.916 1.00 0.00 O ATOM 0 H GLY A 14 3.615 -4.643 -3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.967 -7.084 -2.808 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.303 -6.702 -4.485 1.00 0.00 H new ATOM 142 N ARG A 15 6.561 -4.483 -4.022 1.00 0.00 N ATOM 143 CA ARG A 15 7.543 -3.425 -3.652 1.00 0.00 C ATOM 144 C ARG A 15 6.997 -2.610 -2.478 1.00 0.00 C ATOM 145 O ARG A 15 7.741 -2.048 -1.699 1.00 0.00 O ATOM 146 CB ARG A 15 7.772 -2.501 -4.849 1.00 0.00 C ATOM 147 CG ARG A 15 8.922 -3.044 -5.699 1.00 0.00 C ATOM 148 CD ARG A 15 10.256 -2.718 -5.025 1.00 0.00 C ATOM 149 NE ARG A 15 11.357 -3.421 -5.743 1.00 0.00 N ATOM 150 CZ ARG A 15 12.390 -3.867 -5.083 1.00 0.00 C ATOM 151 NH1 ARG A 15 12.851 -3.200 -4.061 1.00 0.00 N ATOM 152 NH2 ARG A 15 12.962 -4.984 -5.444 1.00 0.00 N ATOM 0 H ARG A 15 6.390 -4.586 -5.022 1.00 0.00 H new ATOM 0 HA ARG A 15 8.486 -3.890 -3.365 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.864 -2.432 -5.448 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.004 -1.493 -4.505 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.819 -4.122 -5.822 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.890 -2.605 -6.696 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.428 -1.642 -5.036 1.00 0.00 H new ATOM 0 HD3 ARG A 15 10.233 -3.026 -3.980 1.00 0.00 H new ATOM 0 HE ARG A 15 11.303 -3.554 -6.753 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.404 -2.328 -3.777 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.659 -3.550 -3.546 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.601 -5.507 -6.242 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.770 -5.333 -4.928 1.00 0.00 H new ATOM 166 N GLU A 16 5.700 -2.543 -2.345 1.00 0.00 N ATOM 167 CA GLU A 16 5.106 -1.766 -1.222 1.00 0.00 C ATOM 168 C GLU A 16 4.090 -2.639 -0.482 1.00 0.00 C ATOM 169 O GLU A 16 3.643 -3.649 -0.987 1.00 0.00 O ATOM 170 CB GLU A 16 4.404 -0.525 -1.778 1.00 0.00 C ATOM 171 CG GLU A 16 3.710 -0.881 -3.094 1.00 0.00 C ATOM 172 CD GLU A 16 2.356 -0.173 -3.167 1.00 0.00 C ATOM 173 OE1 GLU A 16 1.896 0.291 -2.136 1.00 0.00 O ATOM 174 OE2 GLU A 16 1.803 -0.105 -4.252 1.00 0.00 O ATOM 0 H GLU A 16 5.027 -2.993 -2.966 1.00 0.00 H new ATOM 0 HA GLU A 16 5.893 -1.460 -0.533 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.675 -0.153 -1.058 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.128 0.274 -1.940 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.333 -0.584 -3.938 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.572 -1.960 -3.164 1.00 0.00 H new ATOM 181 N THR A 17 3.720 -2.258 0.709 1.00 0.00 N ATOM 182 CA THR A 17 2.732 -3.070 1.473 1.00 0.00 C ATOM 183 C THR A 17 2.430 -2.390 2.809 1.00 0.00 C ATOM 184 O THR A 17 3.295 -1.797 3.423 1.00 0.00 O ATOM 185 CB THR A 17 3.309 -4.461 1.734 1.00 0.00 C ATOM 186 OG1 THR A 17 2.648 -5.043 2.850 1.00 0.00 O ATOM 187 CG2 THR A 17 4.806 -4.348 2.026 1.00 0.00 C ATOM 0 H THR A 17 4.058 -1.422 1.185 1.00 0.00 H new ATOM 0 HA THR A 17 1.813 -3.157 0.894 1.00 0.00 H new ATOM 0 HB THR A 17 3.160 -5.088 0.855 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.048 -5.916 3.048 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.216 -5.341 2.212 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.311 -3.901 1.170 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.959 -3.722 2.905 1.00 0.00 H new ATOM 195 N GLY A 18 1.211 -2.473 3.264 1.00 0.00 N ATOM 196 CA GLY A 18 0.855 -1.834 4.562 1.00 0.00 C ATOM 197 C GLY A 18 -0.433 -1.030 4.401 1.00 0.00 C ATOM 198 O GLY A 18 -1.003 -0.957 3.326 1.00 0.00 O ATOM 0 H GLY A 18 0.446 -2.956 2.793 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.726 -2.596 5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.664 -1.182 4.892 1.00 0.00 H new ATOM 202 N ILE A 19 -0.904 -0.427 5.458 1.00 0.00 N ATOM 203 CA ILE A 19 -2.146 0.363 5.354 1.00 0.00 C ATOM 204 C ILE A 19 -1.819 1.852 5.247 1.00 0.00 C ATOM 205 O ILE A 19 -1.363 2.468 6.191 1.00 0.00 O ATOM 206 CB ILE A 19 -3.035 0.121 6.571 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.522 -1.333 6.544 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.229 1.081 6.503 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.714 -1.507 7.484 1.00 0.00 C ATOM 0 H ILE A 19 -0.478 -0.452 6.384 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.678 0.048 4.457 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.483 0.297 7.494 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.806 -1.610 5.529 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.714 -2.001 6.842 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.875 0.921 7.366 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.869 2.110 6.505 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.793 0.896 5.589 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.051 -2.543 7.456 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.416 -1.249 8.500 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.526 -0.853 7.167 1.00 0.00 H new ATOM 221 N TYR A 20 -2.057 2.441 4.105 1.00 0.00 N ATOM 222 CA TYR A 20 -1.767 3.898 3.949 1.00 0.00 C ATOM 223 C TYR A 20 -2.927 4.697 4.510 1.00 0.00 C ATOM 224 O TYR A 20 -3.849 4.155 5.087 1.00 0.00 O ATOM 225 CB TYR A 20 -1.627 4.261 2.479 1.00 0.00 C ATOM 226 CG TYR A 20 -0.583 3.376 1.838 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.696 3.290 2.402 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.891 2.639 0.690 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.664 2.464 1.817 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.077 1.815 0.104 1.00 0.00 C ATOM 231 CZ TYR A 20 1.355 1.727 0.669 1.00 0.00 C ATOM 232 OH TYR A 20 2.307 0.913 0.094 1.00 0.00 O ATOM 0 H TYR A 20 -2.437 1.981 3.278 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.839 4.122 4.476 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.584 4.140 1.971 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.343 5.308 2.378 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.936 3.860 3.287 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.877 2.706 0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.650 2.396 2.253 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.162 1.248 -0.783 1.00 0.00 H new ATOM 0 HH TYR A 20 2.400 1.139 -0.855 1.00 0.00 H new ATOM 242 N ASN A 21 -2.877 5.986 4.352 1.00 0.00 N ATOM 243 CA ASN A 21 -3.943 6.849 4.878 1.00 0.00 C ATOM 244 C ASN A 21 -3.799 8.213 4.206 1.00 0.00 C ATOM 245 O ASN A 21 -3.577 9.222 4.848 1.00 0.00 O ATOM 246 CB ASN A 21 -3.692 6.944 6.358 1.00 0.00 C ATOM 247 CG ASN A 21 -4.455 8.123 6.966 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.856 9.079 7.421 1.00 0.00 O ATOM 249 ND2 ASN A 21 -5.759 8.099 6.994 1.00 0.00 N ATOM 0 H ASN A 21 -2.125 6.479 3.870 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.949 6.473 4.689 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.999 6.018 6.843 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.624 7.062 6.543 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.275 8.881 7.397 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.263 7.298 6.613 1.00 0.00 H new ATOM 256 N THR A 22 -3.889 8.242 2.906 1.00 0.00 N ATOM 257 CA THR A 22 -3.724 9.518 2.183 1.00 0.00 C ATOM 258 C THR A 22 -4.318 9.403 0.787 1.00 0.00 C ATOM 259 O THR A 22 -4.537 8.320 0.286 1.00 0.00 O ATOM 260 CB THR A 22 -2.233 9.828 2.062 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.537 9.242 3.153 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.021 11.336 2.070 1.00 0.00 C ATOM 0 H THR A 22 -4.071 7.429 2.317 1.00 0.00 H new ATOM 0 HA THR A 22 -4.234 10.312 2.729 1.00 0.00 H new ATOM 0 HB THR A 22 -1.853 9.417 1.127 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.747 9.782 3.365 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.957 11.554 1.984 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.552 11.783 1.230 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.402 11.752 3.003 1.00 0.00 H new ATOM 270 N TRP A 23 -4.559 10.505 0.141 1.00 0.00 N ATOM 271 CA TRP A 23 -5.082 10.439 -1.242 1.00 0.00 C ATOM 272 C TRP A 23 -3.888 10.156 -2.143 1.00 0.00 C ATOM 273 O TRP A 23 -3.934 9.333 -3.035 1.00 0.00 O ATOM 274 CB TRP A 23 -5.721 11.766 -1.629 1.00 0.00 C ATOM 275 CG TRP A 23 -5.953 11.797 -3.107 1.00 0.00 C ATOM 276 CD1 TRP A 23 -5.819 12.893 -3.888 1.00 0.00 C ATOM 277 CD2 TRP A 23 -6.351 10.708 -3.995 1.00 0.00 C ATOM 278 NE1 TRP A 23 -6.109 12.550 -5.196 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.442 11.215 -5.314 1.00 0.00 C ATOM 280 CE3 TRP A 23 -6.640 9.345 -3.790 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -6.805 10.401 -6.388 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -7.005 8.524 -4.869 1.00 0.00 C ATOM 283 CH2 TRP A 23 -7.087 9.051 -6.165 1.00 0.00 C ATOM 0 H TRP A 23 -4.416 11.445 0.511 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.843 9.665 -1.336 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.665 11.895 -1.099 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.074 12.593 -1.334 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.532 13.876 -3.546 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.080 13.204 -5.978 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.580 8.928 -2.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.867 10.812 -7.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.224 7.480 -4.699 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.368 8.414 -6.991 1.00 0.00 H new ATOM 294 N ASN A 24 -2.806 10.848 -1.891 1.00 0.00 N ATOM 295 CA ASN A 24 -1.578 10.652 -2.688 1.00 0.00 C ATOM 296 C ASN A 24 -1.001 9.275 -2.376 1.00 0.00 C ATOM 297 O ASN A 24 -0.823 8.458 -3.257 1.00 0.00 O ATOM 298 CB ASN A 24 -0.555 11.729 -2.330 1.00 0.00 C ATOM 299 CG ASN A 24 -0.865 13.009 -3.108 1.00 0.00 C ATOM 300 OD1 ASN A 24 -0.475 13.150 -4.250 1.00 0.00 O ATOM 301 ND2 ASN A 24 -1.557 13.954 -2.533 1.00 0.00 N ATOM 0 H ASN A 24 -2.730 11.549 -1.154 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.813 10.723 -3.750 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.580 11.927 -1.259 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.451 11.382 -2.566 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.771 14.812 -3.042 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.884 13.835 -1.574 1.00 0.00 H new ATOM 308 N GLU A 25 -0.724 9.001 -1.125 1.00 0.00 N ATOM 309 CA GLU A 25 -0.180 7.665 -0.769 1.00 0.00 C ATOM 310 C GLU A 25 -0.998 6.615 -1.503 1.00 0.00 C ATOM 311 O GLU A 25 -0.506 5.589 -1.906 1.00 0.00 O ATOM 312 CB GLU A 25 -0.319 7.430 0.736 1.00 0.00 C ATOM 313 CG GLU A 25 0.664 8.313 1.502 1.00 0.00 C ATOM 314 CD GLU A 25 2.045 8.245 0.845 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.571 7.150 0.733 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.551 9.288 0.466 1.00 0.00 O ATOM 0 H GLU A 25 -0.852 9.644 -0.343 1.00 0.00 H new ATOM 0 HA GLU A 25 0.873 7.607 -1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.339 7.649 1.053 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.132 6.381 0.966 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.308 9.343 1.515 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.729 7.985 2.540 1.00 0.00 H new ATOM 323 N CYS A 26 -2.255 6.877 -1.691 1.00 0.00 N ATOM 324 CA CYS A 26 -3.101 5.901 -2.405 1.00 0.00 C ATOM 325 C CYS A 26 -2.624 5.794 -3.845 1.00 0.00 C ATOM 326 O CYS A 26 -1.712 5.050 -4.157 1.00 0.00 O ATOM 327 CB CYS A 26 -4.557 6.358 -2.340 1.00 0.00 C ATOM 328 SG CYS A 26 -5.558 5.366 -3.474 1.00 0.00 S ATOM 0 H CYS A 26 -2.730 7.725 -1.380 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.028 4.918 -1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.935 6.257 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.629 7.413 -2.604 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.309 4.105 -3.282 1.00 0.00 H new ATOM 334 N LYS A 27 -3.210 6.549 -4.710 1.00 0.00 N ATOM 335 CA LYS A 27 -2.798 6.539 -6.125 1.00 0.00 C ATOM 336 C LYS A 27 -1.274 6.479 -6.212 1.00 0.00 C ATOM 337 O LYS A 27 -0.710 5.624 -6.865 1.00 0.00 O ATOM 338 CB LYS A 27 -3.303 7.837 -6.713 1.00 0.00 C ATOM 339 CG LYS A 27 -4.621 7.606 -7.454 1.00 0.00 C ATOM 340 CD LYS A 27 -4.327 7.208 -8.904 1.00 0.00 C ATOM 341 CE LYS A 27 -5.121 8.106 -9.857 1.00 0.00 C ATOM 342 NZ LYS A 27 -4.377 9.379 -10.080 1.00 0.00 N ATOM 0 H LYS A 27 -3.975 7.188 -4.492 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.198 5.678 -6.661 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.447 8.571 -5.921 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.560 8.248 -7.397 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.196 6.823 -6.960 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.228 8.511 -7.430 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.260 7.299 -9.107 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.594 6.164 -9.066 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.280 7.595 -10.806 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.105 8.317 -9.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.917 9.988 -10.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.247 9.869 -9.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.447 9.169 -10.497 1.00 0.00 H new ATOM 356 N ASN A 28 -0.601 7.372 -5.544 1.00 0.00 N ATOM 357 CA ASN A 28 0.883 7.352 -5.577 1.00 0.00 C ATOM 358 C ASN A 28 1.361 5.919 -5.349 1.00 0.00 C ATOM 359 O ASN A 28 2.247 5.434 -6.025 1.00 0.00 O ATOM 360 CB ASN A 28 1.429 8.251 -4.468 1.00 0.00 C ATOM 361 CG ASN A 28 2.920 8.496 -4.698 1.00 0.00 C ATOM 362 OD1 ASN A 28 3.370 8.562 -5.825 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.712 8.637 -3.670 1.00 0.00 N ATOM 0 H ASN A 28 -1.015 8.113 -4.978 1.00 0.00 H new ATOM 0 HA ASN A 28 1.238 7.714 -6.542 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.891 9.199 -4.456 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.272 7.783 -3.496 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.708 8.803 -3.813 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.335 8.582 -2.724 1.00 0.00 H new ATOM 370 N GLN A 29 0.778 5.236 -4.400 1.00 0.00 N ATOM 371 CA GLN A 29 1.199 3.835 -4.130 1.00 0.00 C ATOM 372 C GLN A 29 0.676 2.915 -5.231 1.00 0.00 C ATOM 373 O GLN A 29 1.169 1.820 -5.417 1.00 0.00 O ATOM 374 CB GLN A 29 0.645 3.377 -2.780 1.00 0.00 C ATOM 375 CG GLN A 29 1.457 4.015 -1.653 1.00 0.00 C ATOM 376 CD GLN A 29 2.883 3.462 -1.668 1.00 0.00 C ATOM 377 OE1 GLN A 29 3.099 2.318 -2.015 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.871 4.234 -1.306 1.00 0.00 N ATOM 0 H GLN A 29 0.030 5.589 -3.803 1.00 0.00 H new ATOM 0 HA GLN A 29 2.288 3.791 -4.108 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.404 3.659 -2.691 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.691 2.291 -2.706 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.475 5.098 -1.773 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.987 3.809 -0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.688 5.194 -1.015 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.826 3.877 -1.314 1.00 0.00 H new ATOM 387 N VAL A 30 -0.317 3.337 -5.966 1.00 0.00 N ATOM 388 CA VAL A 30 -0.841 2.451 -7.045 1.00 0.00 C ATOM 389 C VAL A 30 -0.836 3.174 -8.396 1.00 0.00 C ATOM 390 O VAL A 30 -0.078 2.817 -9.274 1.00 0.00 O ATOM 391 CB VAL A 30 -2.255 1.967 -6.701 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.164 0.841 -5.671 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.083 3.109 -6.115 1.00 0.00 C ATOM 0 H VAL A 30 -0.781 4.240 -5.870 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.185 1.584 -7.121 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.735 1.610 -7.612 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.167 0.493 -5.423 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.585 0.015 -6.085 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.675 1.211 -4.770 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.083 2.748 -5.877 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.604 3.477 -5.208 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.153 3.918 -6.842 1.00 0.00 H new ATOM 403 N ASP A 31 -1.657 4.185 -8.561 1.00 0.00 N ATOM 404 CA ASP A 31 -1.709 4.948 -9.845 1.00 0.00 C ATOM 405 C ASP A 31 -1.252 4.084 -11.028 1.00 0.00 C ATOM 406 O ASP A 31 -0.074 3.954 -11.297 1.00 0.00 O ATOM 407 CB ASP A 31 -0.806 6.162 -9.712 1.00 0.00 C ATOM 408 CG ASP A 31 -1.093 7.143 -10.850 1.00 0.00 C ATOM 409 OD1 ASP A 31 -2.224 7.176 -11.306 1.00 0.00 O ATOM 410 OD2 ASP A 31 -0.176 7.843 -11.248 1.00 0.00 O ATOM 0 H ASP A 31 -2.304 4.517 -7.846 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.737 5.252 -10.040 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.971 6.647 -8.750 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.239 5.855 -9.738 1.00 0.00 H new ATOM 415 N GLY A 32 -2.176 3.493 -11.736 1.00 0.00 N ATOM 416 CA GLY A 32 -1.792 2.638 -12.898 1.00 0.00 C ATOM 417 C GLY A 32 -2.110 1.176 -12.576 1.00 0.00 C ATOM 418 O GLY A 32 -3.176 0.689 -12.890 1.00 0.00 O ATOM 0 H GLY A 32 -3.178 3.564 -11.561 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.334 2.952 -13.790 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.730 2.752 -13.113 1.00 0.00 H new ATOM 422 N TYR A 33 -1.190 0.492 -11.936 1.00 0.00 N ATOM 423 CA TYR A 33 -1.398 -0.942 -11.555 1.00 0.00 C ATOM 424 C TYR A 33 -2.378 -1.635 -12.505 1.00 0.00 C ATOM 425 O TYR A 33 -3.578 -1.530 -12.354 1.00 0.00 O ATOM 426 CB TYR A 33 -1.953 -1.008 -10.134 1.00 0.00 C ATOM 427 CG TYR A 33 -3.088 -0.022 -9.988 1.00 0.00 C ATOM 428 CD1 TYR A 33 -2.817 1.347 -9.890 1.00 0.00 C ATOM 429 CD2 TYR A 33 -4.409 -0.479 -9.947 1.00 0.00 C ATOM 430 CE1 TYR A 33 -3.870 2.260 -9.752 1.00 0.00 C ATOM 431 CE2 TYR A 33 -5.462 0.433 -9.809 1.00 0.00 C ATOM 432 CZ TYR A 33 -5.192 1.804 -9.711 1.00 0.00 C ATOM 433 OH TYR A 33 -6.230 2.703 -9.575 1.00 0.00 O ATOM 0 H TYR A 33 -0.287 0.875 -11.657 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.438 -1.454 -11.617 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.304 -2.017 -9.916 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.166 -0.782 -9.414 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.797 1.699 -9.921 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.617 -1.536 -10.022 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.661 3.317 -9.677 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.482 0.080 -9.778 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.082 2.220 -9.565 1.00 0.00 H new ATOM 443 N GLY A 34 -1.881 -2.357 -13.470 1.00 0.00 N ATOM 444 CA GLY A 34 -2.799 -3.063 -14.406 1.00 0.00 C ATOM 445 C GLY A 34 -3.691 -4.012 -13.603 1.00 0.00 C ATOM 446 O GLY A 34 -4.739 -4.430 -14.052 1.00 0.00 O ATOM 0 H GLY A 34 -0.886 -2.488 -13.650 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.409 -2.343 -14.951 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.226 -3.621 -15.147 1.00 0.00 H new ATOM 450 N GLY A 35 -3.275 -4.351 -12.413 1.00 0.00 N ATOM 451 CA GLY A 35 -4.084 -5.271 -11.561 1.00 0.00 C ATOM 452 C GLY A 35 -3.484 -5.312 -10.155 1.00 0.00 C ATOM 453 O GLY A 35 -3.128 -6.357 -9.649 1.00 0.00 O ATOM 0 H GLY A 35 -2.404 -4.028 -11.991 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.119 -4.931 -11.518 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.095 -6.271 -11.994 1.00 0.00 H new ATOM 457 N ALA A 36 -3.360 -4.176 -9.523 1.00 0.00 N ATOM 458 CA ALA A 36 -2.773 -4.138 -8.154 1.00 0.00 C ATOM 459 C ALA A 36 -3.628 -4.971 -7.190 1.00 0.00 C ATOM 460 O ALA A 36 -4.667 -5.487 -7.549 1.00 0.00 O ATOM 461 CB ALA A 36 -2.715 -2.687 -7.668 1.00 0.00 C ATOM 0 H ALA A 36 -3.641 -3.270 -9.898 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.767 -4.556 -8.184 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.286 -2.656 -6.666 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.096 -2.100 -8.347 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.722 -2.271 -7.644 1.00 0.00 H new ATOM 467 N ILE A 37 -3.186 -5.104 -5.967 1.00 0.00 N ATOM 468 CA ILE A 37 -3.952 -5.903 -4.963 1.00 0.00 C ATOM 469 C ILE A 37 -4.629 -4.962 -3.983 1.00 0.00 C ATOM 470 O ILE A 37 -5.624 -5.289 -3.371 1.00 0.00 O ATOM 471 CB ILE A 37 -2.977 -6.775 -4.171 1.00 0.00 C ATOM 472 CG1 ILE A 37 -3.730 -7.490 -3.034 1.00 0.00 C ATOM 473 CG2 ILE A 37 -1.873 -5.888 -3.590 1.00 0.00 C ATOM 474 CD1 ILE A 37 -3.914 -6.555 -1.823 1.00 0.00 C ATOM 0 H ILE A 37 -2.321 -4.691 -5.618 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.691 -6.516 -5.479 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.534 -7.524 -4.827 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -4.704 -7.825 -3.391 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.179 -8.380 -2.731 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.173 -6.502 -3.023 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.343 -5.388 -4.401 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.316 -5.141 -2.931 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.448 -7.083 -1.033 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.938 -6.242 -1.453 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.486 -5.678 -2.124 1.00 0.00 H new ATOM 486 N TYR A 38 -4.035 -3.823 -3.810 1.00 0.00 N ATOM 487 CA TYR A 38 -4.522 -2.796 -2.845 1.00 0.00 C ATOM 488 C TYR A 38 -5.967 -3.027 -2.384 1.00 0.00 C ATOM 489 O TYR A 38 -6.849 -3.359 -3.152 1.00 0.00 O ATOM 490 CB TYR A 38 -4.403 -1.419 -3.484 1.00 0.00 C ATOM 491 CG TYR A 38 -5.397 -1.276 -4.614 1.00 0.00 C ATOM 492 CD1 TYR A 38 -6.763 -1.135 -4.342 1.00 0.00 C ATOM 493 CD2 TYR A 38 -4.948 -1.274 -5.939 1.00 0.00 C ATOM 494 CE1 TYR A 38 -7.677 -0.994 -5.391 1.00 0.00 C ATOM 495 CE2 TYR A 38 -5.863 -1.136 -6.990 1.00 0.00 C ATOM 496 CZ TYR A 38 -7.228 -0.995 -6.715 1.00 0.00 C ATOM 497 OH TYR A 38 -8.129 -0.855 -7.750 1.00 0.00 O ATOM 0 H TYR A 38 -3.195 -3.546 -4.318 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.898 -2.871 -1.955 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.580 -0.647 -2.735 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.391 -1.272 -3.860 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.112 -1.135 -3.320 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.894 -1.379 -6.152 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.730 -0.884 -5.178 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.515 -1.138 -8.013 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.891 -0.316 -7.450 1.00 0.00 H new ATOM 507 N LYS A 39 -6.198 -2.819 -1.116 1.00 0.00 N ATOM 508 CA LYS A 39 -7.562 -2.973 -0.539 1.00 0.00 C ATOM 509 C LYS A 39 -7.889 -1.671 0.190 1.00 0.00 C ATOM 510 O LYS A 39 -7.847 -1.586 1.402 1.00 0.00 O ATOM 511 CB LYS A 39 -7.586 -4.143 0.449 1.00 0.00 C ATOM 512 CG LYS A 39 -8.575 -5.202 -0.042 1.00 0.00 C ATOM 513 CD LYS A 39 -7.909 -6.063 -1.117 1.00 0.00 C ATOM 514 CE LYS A 39 -8.760 -7.309 -1.373 1.00 0.00 C ATOM 515 NZ LYS A 39 -9.702 -7.048 -2.499 1.00 0.00 N ATOM 0 H LYS A 39 -5.483 -2.543 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.293 -3.177 -1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.590 -4.575 0.542 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.875 -3.791 1.439 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.898 -5.827 0.791 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.467 -4.723 -0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.797 -5.491 -2.038 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.908 -6.353 -0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.118 -8.157 -1.611 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.316 -7.573 -0.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -10.280 -7.895 -2.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.323 -6.250 -2.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -9.162 -6.816 -3.357 1.00 0.00 H new ATOM 529 N LYS A 40 -8.181 -0.647 -0.559 1.00 0.00 N ATOM 530 CA LYS A 40 -8.479 0.682 0.042 1.00 0.00 C ATOM 531 C LYS A 40 -9.512 0.547 1.164 1.00 0.00 C ATOM 532 O LYS A 40 -10.277 -0.394 1.212 1.00 0.00 O ATOM 533 CB LYS A 40 -8.967 1.613 -1.068 1.00 0.00 C ATOM 534 CG LYS A 40 -10.467 1.465 -1.257 1.00 0.00 C ATOM 535 CD LYS A 40 -11.124 2.690 -0.651 1.00 0.00 C ATOM 536 CE LYS A 40 -12.352 2.275 0.162 1.00 0.00 C ATOM 537 NZ LYS A 40 -13.438 1.841 -0.762 1.00 0.00 N ATOM 0 H LYS A 40 -8.227 -0.674 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.580 1.103 0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.725 2.646 -0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.451 1.381 -2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -10.714 1.381 -2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.827 0.557 -0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.414 3.215 -0.012 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -11.417 3.384 -1.439 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -12.093 1.464 0.842 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -12.694 3.109 0.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -14.278 1.575 -0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -13.679 2.622 -1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -13.115 1.023 -1.317 1.00 0.00 H new ATOM 551 N PHE A 41 -9.513 1.476 2.084 1.00 0.00 N ATOM 552 CA PHE A 41 -10.468 1.398 3.221 1.00 0.00 C ATOM 553 C PHE A 41 -10.686 2.776 3.842 1.00 0.00 C ATOM 554 O PHE A 41 -9.990 3.736 3.550 1.00 0.00 O ATOM 555 CB PHE A 41 -9.897 0.473 4.279 1.00 0.00 C ATOM 556 CG PHE A 41 -10.606 -0.851 4.200 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.947 -0.947 4.582 1.00 0.00 C ATOM 558 CD2 PHE A 41 -9.924 -1.979 3.741 1.00 0.00 C ATOM 559 CE1 PHE A 41 -12.607 -2.177 4.506 1.00 0.00 C ATOM 560 CE2 PHE A 41 -10.582 -3.209 3.664 1.00 0.00 C ATOM 561 CZ PHE A 41 -11.925 -3.310 4.047 1.00 0.00 C ATOM 0 H PHE A 41 -8.892 2.285 2.094 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.422 1.022 2.851 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.827 0.338 4.124 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -10.023 0.910 5.270 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -12.473 -0.072 4.935 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.888 -1.901 3.446 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -13.643 -2.253 4.801 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -10.055 -4.082 3.309 1.00 0.00 H new ATOM 0 HZ PHE A 41 -12.434 -4.261 3.988 1.00 0.00 H new ATOM 571 N ASN A 42 -11.647 2.860 4.717 1.00 0.00 N ATOM 572 CA ASN A 42 -11.947 4.140 5.404 1.00 0.00 C ATOM 573 C ASN A 42 -12.000 3.865 6.905 1.00 0.00 C ATOM 574 O ASN A 42 -12.802 4.423 7.627 1.00 0.00 O ATOM 575 CB ASN A 42 -13.304 4.651 4.930 1.00 0.00 C ATOM 576 CG ASN A 42 -13.105 5.755 3.890 1.00 0.00 C ATOM 577 OD1 ASN A 42 -13.209 6.925 4.201 1.00 0.00 O ATOM 578 ND2 ASN A 42 -12.820 5.429 2.660 1.00 0.00 N ATOM 0 H ASN A 42 -12.246 2.080 4.988 1.00 0.00 H new ATOM 0 HA ASN A 42 -11.185 4.887 5.183 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.881 3.833 4.500 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.875 5.034 5.776 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -12.684 6.156 1.958 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -12.733 4.447 2.400 1.00 0.00 H new ATOM 585 N SER A 43 -11.156 2.986 7.371 1.00 0.00 N ATOM 586 CA SER A 43 -11.150 2.639 8.811 1.00 0.00 C ATOM 587 C SER A 43 -10.018 1.646 9.071 1.00 0.00 C ATOM 588 O SER A 43 -10.167 0.455 8.876 1.00 0.00 O ATOM 589 CB SER A 43 -12.488 2.000 9.184 1.00 0.00 C ATOM 590 OG SER A 43 -13.182 2.852 10.086 1.00 0.00 O ATOM 0 H SER A 43 -10.466 2.491 6.806 1.00 0.00 H new ATOM 0 HA SER A 43 -11.001 3.536 9.412 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.087 1.835 8.288 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.323 1.025 9.642 1.00 0.00 H new ATOM 0 HG SER A 43 -13.344 3.719 9.658 1.00 0.00 H new ATOM 596 N TYR A 44 -8.889 2.137 9.501 1.00 0.00 N ATOM 597 CA TYR A 44 -7.717 1.250 9.781 1.00 0.00 C ATOM 598 C TYR A 44 -8.184 -0.085 10.371 1.00 0.00 C ATOM 599 O TYR A 44 -7.541 -1.103 10.209 1.00 0.00 O ATOM 600 CB TYR A 44 -6.798 1.950 10.786 1.00 0.00 C ATOM 601 CG TYR A 44 -5.561 1.117 11.020 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.693 0.841 9.958 1.00 0.00 C ATOM 603 CD2 TYR A 44 -5.276 0.628 12.301 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.541 0.076 10.174 1.00 0.00 C ATOM 605 CE2 TYR A 44 -4.123 -0.136 12.518 1.00 0.00 C ATOM 606 CZ TYR A 44 -3.256 -0.411 11.455 1.00 0.00 C ATOM 607 OH TYR A 44 -2.118 -1.163 11.668 1.00 0.00 O ATOM 0 H TYR A 44 -8.723 3.129 9.674 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.185 1.055 8.850 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.518 2.935 10.411 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -7.326 2.105 11.727 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.912 1.219 8.970 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.946 0.840 13.121 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.873 -0.138 9.353 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.903 -0.513 13.506 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.060 -1.408 12.615 1.00 0.00 H new ATOM 617 N GLU A 45 -9.292 -0.088 11.058 1.00 0.00 N ATOM 618 CA GLU A 45 -9.797 -1.353 11.666 1.00 0.00 C ATOM 619 C GLU A 45 -10.233 -2.328 10.570 1.00 0.00 C ATOM 620 O GLU A 45 -10.020 -3.520 10.672 1.00 0.00 O ATOM 621 CB GLU A 45 -10.991 -1.038 12.571 1.00 0.00 C ATOM 622 CG GLU A 45 -10.488 -0.697 13.976 1.00 0.00 C ATOM 623 CD GLU A 45 -10.546 -1.946 14.857 1.00 0.00 C ATOM 624 OE1 GLU A 45 -9.725 -2.826 14.657 1.00 0.00 O ATOM 625 OE2 GLU A 45 -11.407 -2.000 15.719 1.00 0.00 O ATOM 0 H GLU A 45 -9.873 0.734 11.226 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.999 -1.811 12.251 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.560 -0.202 12.164 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.666 -1.893 12.612 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.466 -0.321 13.926 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.098 0.095 14.410 1.00 0.00 H new ATOM 632 N GLN A 46 -10.836 -1.840 9.520 1.00 0.00 N ATOM 633 CA GLN A 46 -11.269 -2.745 8.438 1.00 0.00 C ATOM 634 C GLN A 46 -10.059 -3.103 7.600 1.00 0.00 C ATOM 635 O GLN A 46 -9.726 -4.257 7.413 1.00 0.00 O ATOM 636 CB GLN A 46 -12.318 -2.048 7.573 1.00 0.00 C ATOM 637 CG GLN A 46 -13.542 -1.721 8.427 1.00 0.00 C ATOM 638 CD GLN A 46 -14.711 -2.614 8.008 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.509 -3.674 7.448 1.00 0.00 O ATOM 640 NE2 GLN A 46 -15.933 -2.230 8.254 1.00 0.00 N ATOM 0 H GLN A 46 -11.044 -0.852 9.372 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.709 -3.650 8.857 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.904 -1.135 7.145 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.603 -2.690 6.739 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.314 -1.874 9.482 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.812 -0.672 8.308 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.103 -1.341 8.724 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.718 -2.819 7.977 1.00 0.00 H new ATOM 649 N ALA A 47 -9.387 -2.112 7.113 1.00 0.00 N ATOM 650 CA ALA A 47 -8.179 -2.361 6.303 1.00 0.00 C ATOM 651 C ALA A 47 -7.301 -3.373 7.030 1.00 0.00 C ATOM 652 O ALA A 47 -6.798 -4.315 6.446 1.00 0.00 O ATOM 653 CB ALA A 47 -7.422 -1.048 6.134 1.00 0.00 C ATOM 0 H ALA A 47 -9.626 -1.129 7.243 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.451 -2.753 5.323 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.526 -1.219 5.537 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.061 -0.322 5.631 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -7.137 -0.664 7.113 1.00 0.00 H new ATOM 659 N LYS A 48 -7.124 -3.192 8.306 1.00 0.00 N ATOM 660 CA LYS A 48 -6.287 -4.154 9.074 1.00 0.00 C ATOM 661 C LYS A 48 -6.983 -5.511 9.074 1.00 0.00 C ATOM 662 O LYS A 48 -6.422 -6.509 8.666 1.00 0.00 O ATOM 663 CB LYS A 48 -6.114 -3.672 10.515 1.00 0.00 C ATOM 664 CG LYS A 48 -4.788 -2.922 10.647 1.00 0.00 C ATOM 665 CD LYS A 48 -3.914 -3.615 11.695 1.00 0.00 C ATOM 666 CE LYS A 48 -4.681 -3.716 13.013 1.00 0.00 C ATOM 667 NZ LYS A 48 -3.718 -3.678 14.150 1.00 0.00 N ATOM 0 H LYS A 48 -7.519 -2.425 8.849 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.303 -4.232 8.611 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.942 -3.020 10.793 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.133 -4.521 11.198 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.274 -2.899 9.686 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.970 -1.887 10.936 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.632 -4.609 11.349 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.990 -3.055 11.842 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.392 -2.894 13.097 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.258 -4.641 13.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.238 -3.747 15.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.056 -4.476 14.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.187 -2.784 14.125 1.00 0.00 H new ATOM 681 N SER A 49 -8.209 -5.556 9.516 1.00 0.00 N ATOM 682 CA SER A 49 -8.941 -6.846 9.526 1.00 0.00 C ATOM 683 C SER A 49 -8.726 -7.537 8.178 1.00 0.00 C ATOM 684 O SER A 49 -8.647 -8.747 8.093 1.00 0.00 O ATOM 685 CB SER A 49 -10.431 -6.585 9.745 1.00 0.00 C ATOM 686 OG SER A 49 -11.013 -7.710 10.394 1.00 0.00 O ATOM 0 H SER A 49 -8.732 -4.755 9.869 1.00 0.00 H new ATOM 0 HA SER A 49 -8.573 -7.482 10.331 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.570 -5.689 10.350 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.925 -6.405 8.790 1.00 0.00 H new ATOM 0 HG SER A 49 -11.968 -7.546 10.538 1.00 0.00 H new ATOM 692 N PHE A 50 -8.611 -6.771 7.126 1.00 0.00 N ATOM 693 CA PHE A 50 -8.378 -7.373 5.785 1.00 0.00 C ATOM 694 C PHE A 50 -6.917 -7.807 5.699 1.00 0.00 C ATOM 695 O PHE A 50 -6.584 -8.797 5.078 1.00 0.00 O ATOM 696 CB PHE A 50 -8.666 -6.333 4.700 1.00 0.00 C ATOM 697 CG PHE A 50 -9.878 -6.753 3.906 1.00 0.00 C ATOM 698 CD1 PHE A 50 -9.725 -7.566 2.776 1.00 0.00 C ATOM 699 CD2 PHE A 50 -11.153 -6.329 4.297 1.00 0.00 C ATOM 700 CE1 PHE A 50 -10.848 -7.957 2.038 1.00 0.00 C ATOM 701 CE2 PHE A 50 -12.276 -6.720 3.558 1.00 0.00 C ATOM 702 CZ PHE A 50 -12.124 -7.533 2.429 1.00 0.00 C ATOM 0 H PHE A 50 -8.669 -5.753 7.140 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.035 -8.231 5.639 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.836 -5.357 5.154 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.804 -6.232 4.041 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -8.740 -7.891 2.474 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -11.271 -5.701 5.168 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -10.731 -8.585 1.167 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -13.260 -6.394 3.859 1.00 0.00 H new ATOM 0 HZ PHE A 50 -12.991 -7.833 1.859 1.00 0.00 H new ATOM 712 N LEU A 51 -6.047 -7.061 6.322 1.00 0.00 N ATOM 713 CA LEU A 51 -4.607 -7.401 6.297 1.00 0.00 C ATOM 714 C LEU A 51 -4.409 -8.817 6.860 1.00 0.00 C ATOM 715 O LEU A 51 -5.308 -9.632 6.827 1.00 0.00 O ATOM 716 CB LEU A 51 -3.850 -6.371 7.142 1.00 0.00 C ATOM 717 CG LEU A 51 -3.015 -5.470 6.229 1.00 0.00 C ATOM 718 CD1 LEU A 51 -3.894 -4.923 5.104 1.00 0.00 C ATOM 719 CD2 LEU A 51 -2.449 -4.302 7.040 1.00 0.00 C ATOM 0 H LEU A 51 -6.281 -6.222 6.852 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.225 -7.380 5.276 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -4.554 -5.770 7.717 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.204 -6.878 7.859 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.197 -6.050 5.803 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.297 -4.282 4.455 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.299 -5.752 4.523 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.714 -4.345 5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.855 -3.661 6.389 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.269 -3.725 7.467 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.820 -4.687 7.842 1.00 0.00 H new ATOM 731 N GLY A 52 -3.246 -9.122 7.375 1.00 0.00 N ATOM 732 CA GLY A 52 -3.013 -10.488 7.930 1.00 0.00 C ATOM 733 C GLY A 52 -3.652 -10.619 9.319 1.00 0.00 C ATOM 734 O GLY A 52 -3.375 -11.551 10.048 1.00 0.00 O ATOM 0 H GLY A 52 -2.450 -8.487 7.435 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.433 -11.237 7.258 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.943 -10.683 7.996 1.00 0.00 H new TER 738 GLY A 52