USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 265 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 39 SER OG : rot 170:sc= -0.236 USER MOD Set 1.2: A 40 GLN : amide:sc= -1.95 K(o=-2.2,f=-6.3!) USER MOD Single : A 1 ALA N :NH3+ 146:sc= 0.027 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.293 X(o=-0.29,f=-0.29) USER MOD Single : A 7 GLN : amide:sc= -0.015 K(o=-0.015,f=-2.3!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0294 X(o=-0.029,f=-0.029) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.122 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -25:sc= 1.15 USER MOD Single : A 38 GLN : amide:sc= -0.841 X(o=-0.84,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.137 5.998 7.334 1.00 51.23 N ATOM 2 CA ALA A 1 -4.892 4.755 6.611 1.00 43.45 C ATOM 3 C ALA A 1 -5.836 4.617 5.423 1.00 74.04 C ATOM 4 O ALA A 1 -6.987 5.051 5.478 1.00 42.24 O ATOM 5 CB ALA A 1 -5.038 3.564 7.546 1.00 72.53 C ATOM 0 H1 ALA A 1 -4.967 5.848 8.349 1.00 51.23 H new ATOM 0 H2 ALA A 1 -4.496 6.737 6.981 1.00 51.23 H new ATOM 0 H3 ALA A 1 -6.123 6.296 7.188 1.00 51.23 H new ATOM 0 HA ALA A 1 -3.871 4.780 6.229 1.00 43.45 H new ATOM 0 HB1 ALA A 1 -4.853 2.643 6.994 1.00 72.53 H new ATOM 0 HB2 ALA A 1 -4.318 3.650 8.360 1.00 72.53 H new ATOM 0 HB3 ALA A 1 -6.048 3.544 7.955 1.00 72.53 H new ATOM 11 N GLN A 2 -5.343 4.010 4.348 1.00 10.40 N ATOM 12 CA GLN A 2 -6.144 3.815 3.145 1.00 61.15 C ATOM 13 C GLN A 2 -5.942 2.416 2.577 1.00 14.25 C ATOM 14 O GLN A 2 -4.858 1.842 2.682 1.00 53.10 O ATOM 15 CB GLN A 2 -5.781 4.863 2.091 1.00 55.14 C ATOM 16 CG GLN A 2 -4.286 4.998 1.856 1.00 30.20 C ATOM 17 CD GLN A 2 -3.729 6.309 2.373 1.00 3.32 C ATOM 18 OE1 GLN A 2 -3.810 7.339 1.704 1.00 54.35 O ATOM 19 NE2 GLN A 2 -3.158 6.278 3.572 1.00 50.12 N ATOM 0 H GLN A 2 -4.393 3.645 4.286 1.00 10.40 H new ATOM 0 HA GLN A 2 -7.194 3.929 3.416 1.00 61.15 H new ATOM 0 HB2 GLN A 2 -6.266 4.603 1.150 1.00 55.14 H new ATOM 0 HB3 GLN A 2 -6.180 5.829 2.399 1.00 55.14 H new ATOM 0 HG2 GLN A 2 -3.770 4.171 2.343 1.00 30.20 H new ATOM 0 HG3 GLN A 2 -4.081 4.917 0.788 1.00 30.20 H new ATOM 0 HE21 GLN A 2 -3.112 5.402 4.093 1.00 50.12 H new ATOM 0 HE22 GLN A 2 -2.765 7.130 3.972 1.00 50.12 H new ATOM 28 N ARG A 3 -6.994 1.869 1.975 1.00 32.40 N ATOM 29 CA ARG A 3 -6.933 0.534 1.391 1.00 44.10 C ATOM 30 C ARG A 3 -6.667 0.609 -0.110 1.00 1.24 C ATOM 31 O ARG A 3 -7.154 1.510 -0.793 1.00 33.10 O ATOM 32 CB ARG A 3 -8.238 -0.220 1.653 1.00 35.52 C ATOM 33 CG ARG A 3 -8.583 -0.348 3.127 1.00 64.04 C ATOM 34 CD ARG A 3 -9.427 -1.584 3.397 1.00 61.41 C ATOM 35 NE ARG A 3 -8.745 -2.530 4.275 1.00 33.34 N ATOM 36 CZ ARG A 3 -8.643 -2.371 5.589 1.00 1.14 C ATOM 37 NH1 ARG A 3 -9.177 -1.309 6.175 1.00 20.30 N ATOM 38 NH2 ARG A 3 -8.007 -3.277 6.321 1.00 4.22 N ATOM 0 H ARG A 3 -7.899 2.330 1.879 1.00 32.40 H new ATOM 0 HA ARG A 3 -6.110 -0.005 1.861 1.00 44.10 H new ATOM 0 HB2 ARG A 3 -9.053 0.293 1.141 1.00 35.52 H new ATOM 0 HB3 ARG A 3 -8.165 -1.217 1.218 1.00 35.52 H new ATOM 0 HG2 ARG A 3 -7.666 -0.398 3.713 1.00 64.04 H new ATOM 0 HG3 ARG A 3 -9.123 0.541 3.454 1.00 64.04 H new ATOM 0 HD2 ARG A 3 -10.372 -1.286 3.850 1.00 61.41 H new ATOM 0 HD3 ARG A 3 -9.666 -2.073 2.453 1.00 61.41 H new ATOM 0 HE ARG A 3 -8.324 -3.359 3.856 1.00 33.34 H new ATOM 0 HH11 ARG A 3 -9.668 -0.611 5.616 1.00 20.30 H new ATOM 0 HH12 ARG A 3 -9.097 -1.190 7.185 1.00 20.30 H new ATOM 0 HH21 ARG A 3 -7.596 -4.097 5.874 1.00 4.22 H new ATOM 0 HH22 ARG A 3 -7.929 -3.154 7.331 1.00 4.22 H new ATOM 52 N CYS A 4 -5.891 -0.343 -0.615 1.00 23.42 N ATOM 53 CA CYS A 4 -5.558 -0.387 -2.034 1.00 41.20 C ATOM 54 C CYS A 4 -5.547 -1.824 -2.547 1.00 63.44 C ATOM 55 O CYS A 4 -5.897 -2.755 -1.823 1.00 31.01 O ATOM 56 CB CYS A 4 -4.196 0.266 -2.280 1.00 33.13 C ATOM 57 SG CYS A 4 -2.904 -0.244 -1.101 1.00 42.10 S ATOM 0 H CYS A 4 -5.480 -1.096 -0.062 1.00 23.42 H new ATOM 0 HA CYS A 4 -6.323 0.167 -2.578 1.00 41.20 H new ATOM 0 HB2 CYS A 4 -3.866 0.025 -3.291 1.00 33.13 H new ATOM 0 HB3 CYS A 4 -4.310 1.349 -2.232 1.00 33.13 H new ATOM 62 N GLY A 5 -5.139 -1.995 -3.801 1.00 34.22 N ATOM 63 CA GLY A 5 -5.090 -3.321 -4.389 1.00 21.33 C ATOM 64 C GLY A 5 -6.461 -3.955 -4.507 1.00 74.31 C ATOM 65 O GLY A 5 -7.461 -3.259 -4.686 1.00 35.42 O ATOM 0 H GLY A 5 -4.842 -1.240 -4.419 1.00 34.22 H new ATOM 0 HA2 GLY A 5 -4.635 -3.260 -5.378 1.00 21.33 H new ATOM 0 HA3 GLY A 5 -4.449 -3.960 -3.782 1.00 21.33 H new ATOM 69 N ASP A 6 -6.510 -5.280 -4.410 1.00 63.54 N ATOM 70 CA ASP A 6 -7.769 -6.008 -4.508 1.00 74.14 C ATOM 71 C ASP A 6 -8.749 -5.546 -3.434 1.00 32.42 C ATOM 72 O ASP A 6 -9.958 -5.732 -3.563 1.00 15.34 O ATOM 73 CB ASP A 6 -7.524 -7.511 -4.381 1.00 12.34 C ATOM 74 CG ASP A 6 -8.625 -8.334 -5.021 1.00 70.11 C ATOM 75 OD1 ASP A 6 -8.751 -9.528 -4.678 1.00 45.10 O ATOM 76 OD2 ASP A 6 -9.361 -7.783 -5.866 1.00 14.32 O ATOM 0 H ASP A 6 -5.692 -5.871 -4.264 1.00 63.54 H new ATOM 0 HA ASP A 6 -8.205 -5.801 -5.485 1.00 74.14 H new ATOM 0 HB2 ASP A 6 -6.570 -7.761 -4.846 1.00 12.34 H new ATOM 0 HB3 ASP A 6 -7.443 -7.775 -3.327 1.00 12.34 H new ATOM 82 N GLN A 7 -8.218 -4.944 -2.375 1.00 23.02 N ATOM 83 CA GLN A 7 -9.045 -4.458 -1.277 1.00 15.01 C ATOM 84 C GLN A 7 -9.657 -3.102 -1.616 1.00 14.41 C ATOM 85 O GLN A 7 -10.394 -2.526 -0.818 1.00 13.51 O ATOM 86 CB GLN A 7 -8.219 -4.351 0.005 1.00 31.40 C ATOM 87 CG GLN A 7 -7.810 -5.698 0.579 1.00 52.32 C ATOM 88 CD GLN A 7 -8.880 -6.301 1.470 1.00 33.54 C ATOM 89 OE1 GLN A 7 -10.073 -6.190 1.187 1.00 10.23 O ATOM 90 NE2 GLN A 7 -8.456 -6.944 2.551 1.00 10.31 N ATOM 0 H GLN A 7 -7.218 -4.781 -2.254 1.00 23.02 H new ATOM 0 HA GLN A 7 -9.853 -5.173 -1.121 1.00 15.01 H new ATOM 0 HB2 GLN A 7 -7.323 -3.765 -0.198 1.00 31.40 H new ATOM 0 HB3 GLN A 7 -8.794 -3.806 0.753 1.00 31.40 H new ATOM 0 HG2 GLN A 7 -7.592 -6.386 -0.238 1.00 52.32 H new ATOM 0 HG3 GLN A 7 -6.890 -5.581 1.151 1.00 52.32 H new ATOM 0 HE21 GLN A 7 -7.457 -7.011 2.746 1.00 10.31 H new ATOM 0 HE22 GLN A 7 -9.129 -7.371 3.187 1.00 10.31 H new ATOM 99 N ALA A 8 -9.345 -2.599 -2.806 1.00 34.32 N ATOM 100 CA ALA A 8 -9.866 -1.312 -3.251 1.00 22.53 C ATOM 101 C ALA A 8 -10.245 -1.355 -4.727 1.00 53.14 C ATOM 102 O ALA A 8 -10.097 -0.365 -5.445 1.00 45.34 O ATOM 103 CB ALA A 8 -8.844 -0.213 -2.998 1.00 14.33 C ATOM 0 H ALA A 8 -8.734 -3.063 -3.479 1.00 34.32 H new ATOM 0 HA ALA A 8 -10.767 -1.094 -2.677 1.00 22.53 H new ATOM 0 HB1 ALA A 8 -9.246 0.742 -3.335 1.00 14.33 H new ATOM 0 HB2 ALA A 8 -8.625 -0.159 -1.932 1.00 14.33 H new ATOM 0 HB3 ALA A 8 -7.928 -0.435 -3.546 1.00 14.33 H new ATOM 109 N ARG A 9 -10.734 -2.507 -5.175 1.00 73.24 N ATOM 110 CA ARG A 9 -11.133 -2.677 -6.568 1.00 3.52 C ATOM 111 C ARG A 9 -9.960 -2.410 -7.506 1.00 4.13 C ATOM 112 O ARG A 9 -10.146 -1.959 -8.635 1.00 21.01 O ATOM 113 CB ARG A 9 -12.295 -1.742 -6.906 1.00 65.42 C ATOM 114 CG ARG A 9 -13.072 -2.159 -8.143 1.00 13.55 C ATOM 115 CD ARG A 9 -14.560 -1.886 -7.984 1.00 74.44 C ATOM 116 NE ARG A 9 -15.167 -1.426 -9.231 1.00 3.12 N ATOM 117 CZ ARG A 9 -16.474 -1.246 -9.389 1.00 42.00 C ATOM 118 NH1 ARG A 9 -17.305 -1.487 -8.384 1.00 55.44 N ATOM 119 NH2 ARG A 9 -16.951 -0.825 -10.552 1.00 75.43 N ATOM 0 H ARG A 9 -10.863 -3.336 -4.595 1.00 73.24 H new ATOM 0 HA ARG A 9 -11.456 -3.709 -6.704 1.00 3.52 H new ATOM 0 HB2 ARG A 9 -12.976 -1.701 -6.056 1.00 65.42 H new ATOM 0 HB3 ARG A 9 -11.908 -0.734 -7.053 1.00 65.42 H new ATOM 0 HG2 ARG A 9 -12.693 -1.620 -9.011 1.00 13.55 H new ATOM 0 HG3 ARG A 9 -12.914 -3.221 -8.333 1.00 13.55 H new ATOM 0 HD2 ARG A 9 -15.062 -2.794 -7.650 1.00 74.44 H new ATOM 0 HD3 ARG A 9 -14.710 -1.135 -7.209 1.00 74.44 H new ATOM 0 HE ARG A 9 -14.554 -1.233 -10.023 1.00 3.12 H new ATOM 0 HH11 ARG A 9 -16.941 -1.811 -7.488 1.00 55.44 H new ATOM 0 HH12 ARG A 9 -18.308 -1.348 -8.507 1.00 55.44 H new ATOM 0 HH21 ARG A 9 -16.314 -0.639 -11.327 1.00 75.43 H new ATOM 0 HH22 ARG A 9 -17.955 -0.687 -10.672 1.00 75.43 H new ATOM 133 N GLY A 10 -8.751 -2.689 -7.029 1.00 1.05 N ATOM 134 CA GLY A 10 -7.566 -2.472 -7.837 1.00 71.42 C ATOM 135 C GLY A 10 -7.128 -1.021 -7.845 1.00 61.14 C ATOM 136 O GLY A 10 -6.470 -0.570 -8.782 1.00 45.24 O ATOM 0 H GLY A 10 -8.571 -3.062 -6.097 1.00 1.05 H new ATOM 0 HA2 GLY A 10 -6.753 -3.092 -7.458 1.00 71.42 H new ATOM 0 HA3 GLY A 10 -7.763 -2.795 -8.859 1.00 71.42 H new ATOM 140 N ALA A 11 -7.495 -0.288 -6.800 1.00 43.52 N ATOM 141 CA ALA A 11 -7.135 1.120 -6.690 1.00 4.21 C ATOM 142 C ALA A 11 -5.689 1.285 -6.235 1.00 11.35 C ATOM 143 O ALA A 11 -5.237 0.608 -5.310 1.00 13.44 O ATOM 144 CB ALA A 11 -8.077 1.832 -5.729 1.00 2.12 C ATOM 0 H ALA A 11 -8.042 -0.646 -6.017 1.00 43.52 H new ATOM 0 HA ALA A 11 -7.230 1.571 -7.678 1.00 4.21 H new ATOM 0 HB1 ALA A 11 -7.797 2.883 -5.656 1.00 2.12 H new ATOM 0 HB2 ALA A 11 -9.100 1.754 -6.097 1.00 2.12 H new ATOM 0 HB3 ALA A 11 -8.010 1.370 -4.744 1.00 2.12 H new ATOM 150 N LYS A 12 -4.966 2.186 -6.890 1.00 40.14 N ATOM 151 CA LYS A 12 -3.571 2.440 -6.552 1.00 32.40 C ATOM 152 C LYS A 12 -3.447 3.633 -5.610 1.00 64.41 C ATOM 153 O LYS A 12 -4.354 4.460 -5.518 1.00 64.13 O ATOM 154 CB LYS A 12 -2.756 2.693 -7.823 1.00 22.34 C ATOM 155 CG LYS A 12 -2.583 1.458 -8.690 1.00 62.33 C ATOM 156 CD LYS A 12 -2.127 1.822 -10.094 1.00 43.52 C ATOM 157 CE LYS A 12 -0.630 2.082 -10.145 1.00 22.05 C ATOM 158 NZ LYS A 12 -0.239 2.841 -11.364 1.00 62.14 N ATOM 0 H LYS A 12 -5.323 2.753 -7.659 1.00 40.14 H new ATOM 0 HA LYS A 12 -3.179 1.558 -6.045 1.00 32.40 H new ATOM 0 HB2 LYS A 12 -3.244 3.472 -8.408 1.00 22.34 H new ATOM 0 HB3 LYS A 12 -1.773 3.072 -7.545 1.00 22.34 H new ATOM 0 HG2 LYS A 12 -1.854 0.790 -8.232 1.00 62.33 H new ATOM 0 HG3 LYS A 12 -3.526 0.914 -8.742 1.00 62.33 H new ATOM 0 HD2 LYS A 12 -2.380 1.014 -10.781 1.00 43.52 H new ATOM 0 HD3 LYS A 12 -2.663 2.709 -10.433 1.00 43.52 H new ATOM 0 HE2 LYS A 12 -0.328 2.639 -9.258 1.00 22.05 H new ATOM 0 HE3 LYS A 12 -0.096 1.132 -10.122 1.00 22.05 H new ATOM 0 HZ1 LYS A 12 0.789 2.998 -11.361 1.00 62.14 H new ATOM 0 HZ2 LYS A 12 -0.504 2.298 -12.211 1.00 62.14 H new ATOM 0 HZ3 LYS A 12 -0.729 3.758 -11.374 1.00 62.14 H new ATOM 172 N CYS A 13 -2.318 3.716 -4.914 1.00 63.32 N ATOM 173 CA CYS A 13 -2.074 4.808 -3.980 1.00 41.21 C ATOM 174 C CYS A 13 -1.070 5.802 -4.555 1.00 61.21 C ATOM 175 O CYS A 13 -0.286 5.484 -5.450 1.00 22.14 O ATOM 176 CB CYS A 13 -1.561 4.261 -2.646 1.00 62.01 C ATOM 177 SG CYS A 13 -2.869 3.617 -1.554 1.00 12.42 S ATOM 0 H CYS A 13 -1.557 3.039 -4.979 1.00 63.32 H new ATOM 0 HA CYS A 13 -3.017 5.328 -3.813 1.00 41.21 H new ATOM 0 HB2 CYS A 13 -0.843 3.465 -2.844 1.00 62.01 H new ATOM 0 HB3 CYS A 13 -1.023 5.052 -2.124 1.00 62.01 H new ATOM 182 N PRO A 14 -1.091 7.036 -4.029 1.00 44.05 N ATOM 183 CA PRO A 14 -0.188 8.102 -4.475 1.00 44.43 C ATOM 184 C PRO A 14 1.257 7.846 -4.063 1.00 24.41 C ATOM 185 O PRO A 14 1.578 6.797 -3.506 1.00 31.02 O ATOM 186 CB PRO A 14 -0.732 9.346 -3.768 1.00 32.42 C ATOM 187 CG PRO A 14 -1.433 8.821 -2.562 1.00 23.40 C ATOM 188 CD PRO A 14 -1.997 7.486 -2.960 1.00 11.45 C ATOM 0 HA PRO A 14 -0.164 8.188 -5.561 1.00 44.43 H new ATOM 0 HB2 PRO A 14 0.072 10.028 -3.493 1.00 32.42 H new ATOM 0 HB3 PRO A 14 -1.414 9.901 -4.412 1.00 32.42 H new ATOM 0 HG2 PRO A 14 -0.744 8.719 -1.723 1.00 23.40 H new ATOM 0 HG3 PRO A 14 -2.224 9.500 -2.244 1.00 23.40 H new ATOM 0 HD2 PRO A 14 -2.007 6.789 -2.122 1.00 11.45 H new ATOM 0 HD3 PRO A 14 -3.024 7.574 -3.314 1.00 11.45 H new ATOM 196 N ASN A 15 2.128 8.812 -4.341 1.00 73.44 N ATOM 197 CA ASN A 15 3.540 8.690 -4.001 1.00 42.35 C ATOM 198 C ASN A 15 3.769 8.974 -2.519 1.00 54.34 C ATOM 199 O ASN A 15 2.860 9.411 -1.812 1.00 65.31 O ATOM 200 CB ASN A 15 4.376 9.651 -4.850 1.00 30.21 C ATOM 201 CG ASN A 15 3.938 9.669 -6.302 1.00 0.44 C ATOM 202 OD1 ASN A 15 3.566 10.713 -6.837 1.00 10.23 O ATOM 203 ND2 ASN A 15 3.980 8.508 -6.947 1.00 62.42 N ATOM 0 H ASN A 15 1.879 9.688 -4.801 1.00 73.44 H new ATOM 0 HA ASN A 15 3.851 7.666 -4.210 1.00 42.35 H new ATOM 0 HB2 ASN A 15 4.299 10.657 -4.437 1.00 30.21 H new ATOM 0 HB3 ASN A 15 5.426 9.363 -4.793 1.00 30.21 H new ATOM 0 HD21 ASN A 15 3.697 8.458 -7.926 1.00 62.42 H new ATOM 0 HD22 ASN A 15 4.295 7.667 -6.463 1.00 62.42 H new ATOM 210 N CYS A 16 4.988 8.722 -2.055 1.00 31.23 N ATOM 211 CA CYS A 16 5.338 8.949 -0.659 1.00 41.54 C ATOM 212 C CYS A 16 4.571 7.999 0.255 1.00 5.55 C ATOM 213 O CYS A 16 4.557 8.168 1.476 1.00 2.13 O ATOM 214 CB CYS A 16 5.042 10.399 -0.267 1.00 63.31 C ATOM 215 SG CYS A 16 5.888 10.946 1.251 1.00 3.01 S ATOM 0 H CYS A 16 5.751 8.360 -2.627 1.00 31.23 H new ATOM 0 HA CYS A 16 6.405 8.757 -0.542 1.00 41.54 H new ATOM 0 HB2 CYS A 16 5.334 11.053 -1.089 1.00 63.31 H new ATOM 0 HB3 CYS A 16 3.967 10.516 -0.133 1.00 63.31 H new ATOM 220 N LEU A 17 3.934 6.997 -0.341 1.00 70.12 N ATOM 221 CA LEU A 17 3.165 6.018 0.418 1.00 22.14 C ATOM 222 C LEU A 17 3.477 4.599 -0.048 1.00 64.21 C ATOM 223 O LEU A 17 3.968 4.394 -1.159 1.00 14.11 O ATOM 224 CB LEU A 17 1.668 6.295 0.277 1.00 45.01 C ATOM 225 CG LEU A 17 0.770 5.700 1.362 1.00 44.30 C ATOM 226 CD1 LEU A 17 0.957 6.442 2.677 1.00 41.14 C ATOM 227 CD2 LEU A 17 -0.688 5.738 0.929 1.00 44.34 C ATOM 0 H LEU A 17 3.935 6.841 -1.349 1.00 70.12 H new ATOM 0 HA LEU A 17 3.447 6.106 1.467 1.00 22.14 H new ATOM 0 HB2 LEU A 17 1.519 7.375 0.262 1.00 45.01 H new ATOM 0 HB3 LEU A 17 1.338 5.914 -0.689 1.00 45.01 H new ATOM 0 HG LEU A 17 1.056 4.659 1.512 1.00 44.30 H new ATOM 0 HD11 LEU A 17 0.310 6.004 3.437 1.00 41.14 H new ATOM 0 HD12 LEU A 17 1.996 6.362 2.995 1.00 41.14 H new ATOM 0 HD13 LEU A 17 0.699 7.492 2.542 1.00 41.14 H new ATOM 0 HD21 LEU A 17 -1.312 5.310 1.714 1.00 44.34 H new ATOM 0 HD22 LEU A 17 -0.987 6.771 0.750 1.00 44.34 H new ATOM 0 HD23 LEU A 17 -0.811 5.160 0.013 1.00 44.34 H new ATOM 239 N CYS A 18 3.189 3.624 0.806 1.00 31.23 N ATOM 240 CA CYS A 18 3.437 2.224 0.482 1.00 72.51 C ATOM 241 C CYS A 18 2.147 1.412 0.554 1.00 23.23 C ATOM 242 O CYS A 18 1.362 1.556 1.493 1.00 75.32 O ATOM 243 CB CYS A 18 4.478 1.635 1.435 1.00 10.33 C ATOM 244 SG CYS A 18 6.065 2.528 1.449 1.00 61.02 S ATOM 0 H CYS A 18 2.783 3.777 1.729 1.00 31.23 H new ATOM 0 HA CYS A 18 3.819 2.175 -0.538 1.00 72.51 H new ATOM 0 HB2 CYS A 18 4.068 1.629 2.445 1.00 10.33 H new ATOM 0 HB3 CYS A 18 4.660 0.596 1.159 1.00 10.33 H new ATOM 249 N CYS A 19 1.936 0.559 -0.441 1.00 55.02 N ATOM 250 CA CYS A 19 0.741 -0.277 -0.493 1.00 64.03 C ATOM 251 C CYS A 19 1.054 -1.699 -0.038 1.00 13.04 C ATOM 252 O CYS A 19 1.713 -2.458 -0.746 1.00 72.40 O ATOM 253 CB CYS A 19 0.168 -0.297 -1.910 1.00 31.11 C ATOM 254 SG CYS A 19 -1.432 -1.157 -2.053 1.00 71.33 S ATOM 0 H CYS A 19 2.577 0.427 -1.224 1.00 55.02 H new ATOM 0 HA CYS A 19 -0.000 0.148 0.184 1.00 64.03 H new ATOM 0 HB2 CYS A 19 0.049 0.729 -2.257 1.00 31.11 H new ATOM 0 HB3 CYS A 19 0.887 -0.777 -2.574 1.00 31.11 H new ATOM 259 N GLY A 20 0.574 -2.054 1.150 1.00 11.24 N ATOM 260 CA GLY A 20 0.811 -3.384 1.679 1.00 3.04 C ATOM 261 C GLY A 20 0.142 -4.465 0.853 1.00 44.21 C ATOM 262 O GLY A 20 -0.997 -4.306 0.416 1.00 55.22 O ATOM 0 H GLY A 20 0.025 -1.444 1.756 1.00 11.24 H new ATOM 0 HA2 GLY A 20 1.884 -3.571 1.716 1.00 3.04 H new ATOM 0 HA3 GLY A 20 0.444 -3.435 2.704 1.00 3.04 H new ATOM 266 N LYS A 21 0.851 -5.568 0.638 1.00 62.53 N ATOM 267 CA LYS A 21 0.320 -6.680 -0.142 1.00 63.53 C ATOM 268 C LYS A 21 -1.113 -6.996 0.269 1.00 1.23 C ATOM 269 O LYS A 21 -1.919 -7.444 -0.547 1.00 43.24 O ATOM 270 CB LYS A 21 1.200 -7.919 0.035 1.00 1.11 C ATOM 271 CG LYS A 21 0.647 -9.159 -0.646 1.00 3.12 C ATOM 272 CD LYS A 21 1.696 -9.831 -1.516 1.00 33.33 C ATOM 273 CE LYS A 21 1.185 -11.142 -2.094 1.00 61.41 C ATOM 274 NZ LYS A 21 0.147 -10.920 -3.139 1.00 23.01 N ATOM 0 H LYS A 21 1.796 -5.716 0.993 1.00 62.53 H new ATOM 0 HA LYS A 21 0.321 -6.389 -1.193 1.00 63.53 H new ATOM 0 HB2 LYS A 21 2.193 -7.709 -0.362 1.00 1.11 H new ATOM 0 HB3 LYS A 21 1.318 -8.121 1.099 1.00 1.11 H new ATOM 0 HG2 LYS A 21 0.293 -9.862 0.108 1.00 3.12 H new ATOM 0 HG3 LYS A 21 -0.214 -8.887 -1.257 1.00 3.12 H new ATOM 0 HD2 LYS A 21 1.981 -9.161 -2.327 1.00 33.33 H new ATOM 0 HD3 LYS A 21 2.594 -10.017 -0.927 1.00 33.33 H new ATOM 0 HE2 LYS A 21 2.018 -11.699 -2.522 1.00 61.41 H new ATOM 0 HE3 LYS A 21 0.770 -11.754 -1.294 1.00 61.41 H new ATOM 0 HZ1 LYS A 21 -0.176 -11.837 -3.508 1.00 23.01 H new ATOM 0 HZ2 LYS A 21 -0.659 -10.410 -2.725 1.00 23.01 H new ATOM 0 HZ3 LYS A 21 0.550 -10.357 -3.915 1.00 23.01 H new ATOM 288 N TYR A 22 -1.425 -6.761 1.539 1.00 34.32 N ATOM 289 CA TYR A 22 -2.762 -7.023 2.059 1.00 12.21 C ATOM 290 C TYR A 22 -3.703 -5.862 1.751 1.00 70.22 C ATOM 291 O TYR A 22 -4.549 -5.500 2.567 1.00 13.14 O ATOM 292 CB TYR A 22 -2.708 -7.263 3.568 1.00 24.13 C ATOM 293 CG TYR A 22 -1.718 -8.330 3.976 1.00 24.21 C ATOM 294 CD1 TYR A 22 -2.032 -9.679 3.861 1.00 44.32 C ATOM 295 CD2 TYR A 22 -0.466 -7.990 4.475 1.00 3.10 C ATOM 296 CE1 TYR A 22 -1.131 -10.657 4.234 1.00 61.31 C ATOM 297 CE2 TYR A 22 0.443 -8.961 4.849 1.00 13.12 C ATOM 298 CZ TYR A 22 0.105 -10.293 4.727 1.00 33.24 C ATOM 299 OH TYR A 22 1.007 -11.265 5.097 1.00 72.12 O ATOM 0 H TYR A 22 -0.770 -6.390 2.227 1.00 34.32 H new ATOM 0 HA TYR A 22 -3.145 -7.918 1.569 1.00 12.21 H new ATOM 0 HB2 TYR A 22 -2.449 -6.329 4.067 1.00 24.13 H new ATOM 0 HB3 TYR A 22 -3.700 -7.547 3.918 1.00 24.13 H new ATOM 0 HD1 TYR A 22 -2.998 -9.968 3.473 1.00 44.32 H new ATOM 0 HD2 TYR A 22 -0.199 -6.948 4.572 1.00 3.10 H new ATOM 0 HE1 TYR A 22 -1.393 -11.701 4.140 1.00 61.31 H new ATOM 0 HE2 TYR A 22 1.412 -8.679 5.234 1.00 13.12 H new ATOM 0 HH TYR A 22 1.829 -10.842 5.422 1.00 72.12 H new ATOM 309 N GLY A 23 -3.549 -5.282 0.564 1.00 3.14 N ATOM 310 CA GLY A 23 -4.391 -4.169 0.167 1.00 14.33 C ATOM 311 C GLY A 23 -4.523 -3.124 1.257 1.00 24.02 C ATOM 312 O GLY A 23 -5.615 -2.618 1.514 1.00 50.21 O ATOM 0 H GLY A 23 -2.856 -5.563 -0.129 1.00 3.14 H new ATOM 0 HA2 GLY A 23 -3.977 -3.705 -0.728 1.00 14.33 H new ATOM 0 HA3 GLY A 23 -5.381 -4.542 -0.096 1.00 14.33 H new ATOM 316 N PHE A 24 -3.407 -2.801 1.903 1.00 12.32 N ATOM 317 CA PHE A 24 -3.403 -1.812 2.975 1.00 31.30 C ATOM 318 C PHE A 24 -2.303 -0.776 2.754 1.00 54.51 C ATOM 319 O PHE A 24 -1.121 -1.058 2.951 1.00 52.33 O ATOM 320 CB PHE A 24 -3.210 -2.496 4.329 1.00 11.03 C ATOM 321 CG PHE A 24 -3.551 -1.618 5.499 1.00 10.05 C ATOM 322 CD1 PHE A 24 -4.863 -1.240 5.739 1.00 33.25 C ATOM 323 CD2 PHE A 24 -2.561 -1.170 6.358 1.00 32.45 C ATOM 324 CE1 PHE A 24 -5.179 -0.432 6.814 1.00 45.24 C ATOM 325 CE2 PHE A 24 -2.871 -0.362 7.435 1.00 53.21 C ATOM 326 CZ PHE A 24 -4.183 0.008 7.664 1.00 75.10 C ATOM 0 H PHE A 24 -2.494 -3.210 1.703 1.00 12.32 H new ATOM 0 HA PHE A 24 -4.366 -1.302 2.968 1.00 31.30 H new ATOM 0 HB2 PHE A 24 -3.829 -3.393 4.365 1.00 11.03 H new ATOM 0 HB3 PHE A 24 -2.173 -2.820 4.419 1.00 11.03 H new ATOM 0 HD1 PHE A 24 -5.646 -1.581 5.078 1.00 33.25 H new ATOM 0 HD2 PHE A 24 -1.534 -1.456 6.184 1.00 32.45 H new ATOM 0 HE1 PHE A 24 -6.205 -0.144 6.990 1.00 45.24 H new ATOM 0 HE2 PHE A 24 -2.089 -0.020 8.097 1.00 53.21 H new ATOM 0 HZ PHE A 24 -4.429 0.639 8.505 1.00 75.10 H new ATOM 336 N CYS A 25 -2.703 0.423 2.344 1.00 24.23 N ATOM 337 CA CYS A 25 -1.754 1.501 2.095 1.00 2.33 C ATOM 338 C CYS A 25 -1.485 2.294 3.371 1.00 64.44 C ATOM 339 O CYS A 25 -2.407 2.817 3.996 1.00 52.43 O ATOM 340 CB CYS A 25 -2.283 2.434 1.004 1.00 53.52 C ATOM 341 SG CYS A 25 -2.021 1.820 -0.690 1.00 72.10 S ATOM 0 H CYS A 25 -3.678 0.672 2.177 1.00 24.23 H new ATOM 0 HA CYS A 25 -0.817 1.056 1.760 1.00 2.33 H new ATOM 0 HB2 CYS A 25 -3.350 2.591 1.161 1.00 53.52 H new ATOM 0 HB3 CYS A 25 -1.799 3.406 1.106 1.00 53.52 H new ATOM 346 N GLY A 26 -0.214 2.380 3.752 1.00 32.52 N ATOM 347 CA GLY A 26 0.154 3.110 4.950 1.00 63.24 C ATOM 348 C GLY A 26 1.524 3.751 4.841 1.00 64.11 C ATOM 349 O GLY A 26 2.029 3.969 3.740 1.00 11.34 O ATOM 0 H GLY A 26 0.567 1.957 3.252 1.00 32.52 H new ATOM 0 HA2 GLY A 26 -0.590 3.882 5.144 1.00 63.24 H new ATOM 0 HA3 GLY A 26 0.140 2.432 5.803 1.00 63.24 H new ATOM 353 N SER A 27 2.126 4.054 5.987 1.00 65.22 N ATOM 354 CA SER A 27 3.444 4.679 6.016 1.00 34.42 C ATOM 355 C SER A 27 4.353 3.983 7.024 1.00 20.13 C ATOM 356 O SER A 27 3.983 2.968 7.613 1.00 30.53 O ATOM 357 CB SER A 27 3.320 6.164 6.363 1.00 13.53 C ATOM 358 OG SER A 27 4.528 6.854 6.091 1.00 12.32 O ATOM 0 H SER A 27 1.723 3.877 6.907 1.00 65.22 H new ATOM 0 HA SER A 27 3.888 4.581 5.025 1.00 34.42 H new ATOM 0 HB2 SER A 27 2.507 6.608 5.789 1.00 13.53 H new ATOM 0 HB3 SER A 27 3.064 6.274 7.417 1.00 13.53 H new ATOM 0 HG SER A 27 4.422 7.801 6.320 1.00 12.32 H new ATOM 364 N GLY A 28 5.546 4.538 7.217 1.00 14.21 N ATOM 365 CA GLY A 28 6.491 3.957 8.153 1.00 40.24 C ATOM 366 C GLY A 28 7.102 2.671 7.638 1.00 32.45 C ATOM 367 O GLY A 28 6.547 2.023 6.751 1.00 74.14 O ATOM 0 H GLY A 28 5.875 5.379 6.742 1.00 14.21 H new ATOM 0 HA2 GLY A 28 7.284 4.676 8.357 1.00 40.24 H new ATOM 0 HA3 GLY A 28 5.987 3.762 9.099 1.00 40.24 H new ATOM 371 N ASP A 29 8.250 2.298 8.194 1.00 4.10 N ATOM 372 CA ASP A 29 8.939 1.081 7.785 1.00 14.35 C ATOM 373 C ASP A 29 8.090 -0.151 8.088 1.00 31.44 C ATOM 374 O ASP A 29 8.340 -1.234 7.559 1.00 12.35 O ATOM 375 CB ASP A 29 10.291 0.971 8.492 1.00 54.30 C ATOM 376 CG ASP A 29 11.387 1.724 7.765 1.00 11.33 C ATOM 377 OD1 ASP A 29 11.602 2.912 8.083 1.00 74.24 O ATOM 378 OD2 ASP A 29 12.031 1.124 6.879 1.00 42.53 O ATOM 0 H ASP A 29 8.723 2.822 8.930 1.00 4.10 H new ATOM 0 HA ASP A 29 9.105 1.131 6.709 1.00 14.35 H new ATOM 0 HB2 ASP A 29 10.200 1.358 9.507 1.00 54.30 H new ATOM 0 HB3 ASP A 29 10.570 -0.079 8.576 1.00 54.30 H new ATOM 384 N ALA A 30 7.089 0.023 8.944 1.00 51.12 N ATOM 385 CA ALA A 30 6.203 -1.073 9.316 1.00 30.35 C ATOM 386 C ALA A 30 5.469 -1.625 8.099 1.00 11.11 C ATOM 387 O ALA A 30 5.176 -2.819 8.027 1.00 20.31 O ATOM 388 CB ALA A 30 5.208 -0.614 10.371 1.00 71.14 C ATOM 0 H ALA A 30 6.871 0.913 9.393 1.00 51.12 H new ATOM 0 HA ALA A 30 6.814 -1.874 9.733 1.00 30.35 H new ATOM 0 HB1 ALA A 30 4.553 -1.443 10.639 1.00 71.14 H new ATOM 0 HB2 ALA A 30 5.746 -0.276 11.257 1.00 71.14 H new ATOM 0 HB3 ALA A 30 4.610 0.207 9.975 1.00 71.14 H new ATOM 394 N TYR A 31 5.175 -0.749 7.144 1.00 43.41 N ATOM 395 CA TYR A 31 4.472 -1.148 5.931 1.00 40.12 C ATOM 396 C TYR A 31 5.328 -0.890 4.696 1.00 10.02 C ATOM 397 O TYR A 31 5.078 -1.446 3.625 1.00 64.44 O ATOM 398 CB TYR A 31 3.146 -0.392 5.813 1.00 21.53 C ATOM 399 CG TYR A 31 2.173 -0.700 6.928 1.00 65.04 C ATOM 400 CD1 TYR A 31 1.395 -1.851 6.902 1.00 70.21 C ATOM 401 CD2 TYR A 31 2.031 0.162 8.010 1.00 33.40 C ATOM 402 CE1 TYR A 31 0.504 -2.135 7.918 1.00 62.31 C ATOM 403 CE2 TYR A 31 1.144 -0.115 9.031 1.00 44.53 C ATOM 404 CZ TYR A 31 0.382 -1.263 8.981 1.00 11.33 C ATOM 405 OH TYR A 31 -0.504 -1.544 9.996 1.00 43.20 O ATOM 0 H TYR A 31 5.413 0.242 7.187 1.00 43.41 H new ATOM 0 HA TYR A 31 4.269 -2.217 5.994 1.00 40.12 H new ATOM 0 HB2 TYR A 31 3.348 0.679 5.803 1.00 21.53 H new ATOM 0 HB3 TYR A 31 2.681 -0.637 4.858 1.00 21.53 H new ATOM 0 HD1 TYR A 31 1.489 -2.536 6.072 1.00 70.21 H new ATOM 0 HD2 TYR A 31 2.625 1.063 8.052 1.00 33.40 H new ATOM 0 HE1 TYR A 31 -0.094 -3.034 7.881 1.00 62.31 H new ATOM 0 HE2 TYR A 31 1.047 0.564 9.865 1.00 44.53 H new ATOM 0 HH TYR A 31 -0.468 -0.832 10.668 1.00 43.20 H new ATOM 415 N CYS A 32 6.342 -0.045 4.852 1.00 22.33 N ATOM 416 CA CYS A 32 7.238 0.287 3.751 1.00 42.31 C ATOM 417 C CYS A 32 8.419 -0.678 3.702 1.00 72.44 C ATOM 418 O CYS A 32 9.024 -0.881 2.650 1.00 71.40 O ATOM 419 CB CYS A 32 7.744 1.724 3.894 1.00 13.13 C ATOM 420 SG CYS A 32 6.566 2.988 3.317 1.00 64.52 S ATOM 0 H CYS A 32 6.564 0.422 5.731 1.00 22.33 H new ATOM 0 HA CYS A 32 6.679 0.197 2.820 1.00 42.31 H new ATOM 0 HB2 CYS A 32 7.979 1.913 4.942 1.00 13.13 H new ATOM 0 HB3 CYS A 32 8.674 1.828 3.335 1.00 13.13 H new ATOM 425 N GLY A 33 8.743 -1.268 4.848 1.00 34.44 N ATOM 426 CA GLY A 33 9.849 -2.205 4.913 1.00 25.31 C ATOM 427 C GLY A 33 9.668 -3.385 3.979 1.00 65.34 C ATOM 428 O GLY A 33 8.565 -3.637 3.496 1.00 33.10 O ATOM 0 H GLY A 33 8.259 -1.114 5.733 1.00 34.44 H new ATOM 0 HA2 GLY A 33 10.775 -1.687 4.663 1.00 25.31 H new ATOM 0 HA3 GLY A 33 9.953 -2.568 5.935 1.00 25.31 H new ATOM 432 N ALA A 34 10.753 -4.108 3.723 1.00 4.34 N ATOM 433 CA ALA A 34 10.708 -5.268 2.842 1.00 60.45 C ATOM 434 C ALA A 34 10.150 -6.487 3.567 1.00 22.45 C ATOM 435 O ALA A 34 10.784 -7.027 4.473 1.00 22.10 O ATOM 436 CB ALA A 34 12.094 -5.566 2.291 1.00 22.24 C ATOM 0 H ALA A 34 11.674 -3.911 4.114 1.00 4.34 H new ATOM 0 HA ALA A 34 10.041 -5.037 2.011 1.00 60.45 H new ATOM 0 HB1 ALA A 34 12.046 -6.435 1.635 1.00 22.24 H new ATOM 0 HB2 ALA A 34 12.454 -4.705 1.728 1.00 22.24 H new ATOM 0 HB3 ALA A 34 12.777 -5.772 3.115 1.00 22.24 H new ATOM 442 N GLY A 35 8.959 -6.918 3.162 1.00 44.40 N ATOM 443 CA GLY A 35 8.336 -8.071 3.785 1.00 1.41 C ATOM 444 C GLY A 35 6.828 -8.069 3.632 1.00 70.14 C ATOM 445 O GLY A 35 6.191 -9.121 3.677 1.00 1.24 O ATOM 0 H GLY A 35 8.415 -6.489 2.414 1.00 44.40 H new ATOM 0 HA2 GLY A 35 8.742 -8.982 3.344 1.00 1.41 H new ATOM 0 HA3 GLY A 35 8.590 -8.089 4.845 1.00 1.41 H new ATOM 449 N SER A 36 6.255 -6.884 3.450 1.00 44.11 N ATOM 450 CA SER A 36 4.811 -6.748 3.295 1.00 22.53 C ATOM 451 C SER A 36 4.474 -5.710 2.230 1.00 71.45 C ATOM 452 O SER A 36 3.325 -5.287 2.099 1.00 64.32 O ATOM 453 CB SER A 36 4.169 -6.356 4.626 1.00 44.42 C ATOM 454 OG SER A 36 2.767 -6.196 4.489 1.00 22.12 O ATOM 0 H SER A 36 6.768 -6.004 3.406 1.00 44.11 H new ATOM 0 HA SER A 36 4.413 -7.711 2.977 1.00 22.53 H new ATOM 0 HB2 SER A 36 4.380 -7.120 5.374 1.00 44.42 H new ATOM 0 HB3 SER A 36 4.611 -5.427 4.987 1.00 44.42 H new ATOM 0 HG SER A 36 2.552 -5.981 3.557 1.00 22.12 H new ATOM 460 N CYS A 37 5.485 -5.302 1.469 1.00 32.44 N ATOM 461 CA CYS A 37 5.299 -4.313 0.415 1.00 72.40 C ATOM 462 C CYS A 37 4.948 -4.988 -0.909 1.00 22.02 C ATOM 463 O CYS A 37 5.571 -5.977 -1.296 1.00 44.14 O ATOM 464 CB CYS A 37 6.564 -3.469 0.249 1.00 72.22 C ATOM 465 SG CYS A 37 6.317 -1.938 -0.707 1.00 51.40 S ATOM 0 H CYS A 37 6.442 -5.642 1.563 1.00 32.44 H new ATOM 0 HA CYS A 37 4.472 -3.664 0.703 1.00 72.40 H new ATOM 0 HB2 CYS A 37 6.947 -3.210 1.236 1.00 72.22 H new ATOM 0 HB3 CYS A 37 7.328 -4.072 -0.242 1.00 72.22 H new ATOM 470 N GLN A 38 3.948 -4.447 -1.596 1.00 21.22 N ATOM 471 CA GLN A 38 3.514 -4.997 -2.875 1.00 62.21 C ATOM 472 C GLN A 38 3.542 -3.929 -3.964 1.00 13.44 C ATOM 473 O GLN A 38 4.143 -4.123 -5.021 1.00 11.54 O ATOM 474 CB GLN A 38 2.106 -5.581 -2.751 1.00 73.12 C ATOM 475 CG GLN A 38 1.543 -6.095 -4.067 1.00 2.11 C ATOM 476 CD GLN A 38 0.182 -5.510 -4.388 1.00 44.21 C ATOM 477 OE1 GLN A 38 0.036 -4.731 -5.330 1.00 41.24 O ATOM 478 NE2 GLN A 38 -0.822 -5.883 -3.604 1.00 41.31 N ATOM 0 H GLN A 38 3.423 -3.628 -1.289 1.00 21.22 H new ATOM 0 HA GLN A 38 4.205 -5.792 -3.154 1.00 62.21 H new ATOM 0 HB2 GLN A 38 2.122 -6.397 -2.029 1.00 73.12 H new ATOM 0 HB3 GLN A 38 1.438 -4.817 -2.353 1.00 73.12 H new ATOM 0 HG2 GLN A 38 2.237 -5.855 -4.873 1.00 2.11 H new ATOM 0 HG3 GLN A 38 1.467 -7.182 -4.025 1.00 2.11 H new ATOM 0 HE21 GLN A 38 -0.655 -6.531 -2.834 1.00 41.31 H new ATOM 0 HE22 GLN A 38 -1.761 -5.521 -3.771 1.00 41.31 H new ATOM 487 N SER A 39 2.887 -2.804 -3.699 1.00 25.10 N ATOM 488 CA SER A 39 2.834 -1.707 -4.659 1.00 4.43 C ATOM 489 C SER A 39 3.257 -0.394 -4.007 1.00 21.21 C ATOM 490 O SER A 39 3.169 -0.237 -2.789 1.00 41.20 O ATOM 491 CB SER A 39 1.422 -1.572 -5.232 1.00 21.41 C ATOM 492 OG SER A 39 1.435 -0.862 -6.458 1.00 44.13 O ATOM 0 H SER A 39 2.386 -2.628 -2.828 1.00 25.10 H new ATOM 0 HA SER A 39 3.528 -1.931 -5.469 1.00 4.43 H new ATOM 0 HB2 SER A 39 0.992 -2.562 -5.386 1.00 21.41 H new ATOM 0 HB3 SER A 39 0.783 -1.055 -4.516 1.00 21.41 H new ATOM 0 HG SER A 39 0.554 -0.927 -6.883 1.00 44.13 H new ATOM 498 N GLN A 40 3.716 0.545 -4.827 1.00 71.11 N ATOM 499 CA GLN A 40 4.154 1.845 -4.332 1.00 3.04 C ATOM 500 C GLN A 40 5.275 1.688 -3.308 1.00 72.21 C ATOM 501 O GLN A 40 5.264 2.329 -2.257 1.00 31.33 O ATOM 502 CB GLN A 40 2.979 2.599 -3.706 1.00 14.41 C ATOM 503 CG GLN A 40 1.965 3.097 -4.724 1.00 24.21 C ATOM 504 CD GLN A 40 1.055 1.995 -5.229 1.00 64.02 C ATOM 505 OE1 GLN A 40 0.473 1.247 -4.443 1.00 14.02 O ATOM 506 NE2 GLN A 40 0.926 1.891 -6.546 1.00 32.42 N ATOM 0 H GLN A 40 3.794 0.430 -5.837 1.00 71.11 H new ATOM 0 HA GLN A 40 4.535 2.418 -5.178 1.00 3.04 H new ATOM 0 HB2 GLN A 40 2.476 1.945 -2.994 1.00 14.41 H new ATOM 0 HB3 GLN A 40 3.363 3.449 -3.142 1.00 14.41 H new ATOM 0 HG2 GLN A 40 1.360 3.884 -4.274 1.00 24.21 H new ATOM 0 HG3 GLN A 40 2.492 3.543 -5.568 1.00 24.21 H new ATOM 0 HE21 GLN A 40 1.428 2.533 -7.160 1.00 32.42 H new ATOM 0 HE22 GLN A 40 0.325 1.169 -6.944 1.00 32.42 H new ATOM 515 N CYS A 41 6.240 0.831 -3.623 1.00 60.13 N ATOM 516 CA CYS A 41 7.368 0.588 -2.732 1.00 43.24 C ATOM 517 C CYS A 41 8.410 1.696 -2.859 1.00 1.12 C ATOM 518 O CYS A 41 9.530 1.460 -3.312 1.00 1.41 O ATOM 519 CB CYS A 41 8.008 -0.766 -3.042 1.00 12.12 C ATOM 520 SG CYS A 41 6.989 -2.198 -2.560 1.00 74.21 S ATOM 0 H CYS A 41 6.263 0.293 -4.489 1.00 60.13 H new ATOM 0 HA CYS A 41 6.994 0.580 -1.708 1.00 43.24 H new ATOM 0 HB2 CYS A 41 8.213 -0.823 -4.111 1.00 12.12 H new ATOM 0 HB3 CYS A 41 8.968 -0.828 -2.530 1.00 12.12 H new ATOM 525 N ARG A 42 8.032 2.905 -2.455 1.00 31.03 N ATOM 526 CA ARG A 42 8.933 4.049 -2.524 1.00 52.44 C ATOM 527 C ARG A 42 8.400 5.212 -1.692 1.00 41.43 C ATOM 528 O ARG A 42 8.706 6.373 -1.961 1.00 13.21 O ATOM 529 CB ARG A 42 9.120 4.491 -3.977 1.00 43.23 C ATOM 530 CG ARG A 42 10.364 5.335 -4.201 1.00 31.12 C ATOM 531 CD ARG A 42 10.128 6.407 -5.253 1.00 60.10 C ATOM 532 NE ARG A 42 11.257 6.533 -6.170 1.00 22.40 N ATOM 533 CZ ARG A 42 11.539 5.644 -7.116 1.00 41.11 C ATOM 534 NH1 ARG A 42 10.777 4.570 -7.269 1.00 72.34 N ATOM 535 NH2 ARG A 42 12.585 5.830 -7.911 1.00 75.10 N ATOM 0 H ARG A 42 7.109 3.117 -2.077 1.00 31.03 H new ATOM 0 HA ARG A 42 9.897 3.745 -2.117 1.00 52.44 H new ATOM 0 HB2 ARG A 42 9.171 3.607 -4.613 1.00 43.23 H new ATOM 0 HB3 ARG A 42 8.244 5.059 -4.291 1.00 43.23 H new ATOM 0 HG2 ARG A 42 10.661 5.804 -3.263 1.00 31.12 H new ATOM 0 HG3 ARG A 42 11.189 4.694 -4.512 1.00 31.12 H new ATOM 0 HD2 ARG A 42 9.227 6.168 -5.818 1.00 60.10 H new ATOM 0 HD3 ARG A 42 9.952 7.364 -4.762 1.00 60.10 H new ATOM 0 HE ARG A 42 11.863 7.349 -6.079 1.00 22.40 H new ATOM 0 HH11 ARG A 42 9.972 4.425 -6.660 1.00 72.34 H new ATOM 0 HH12 ARG A 42 10.996 3.889 -7.996 1.00 72.34 H new ATOM 0 HH21 ARG A 42 13.173 6.656 -7.796 1.00 75.10 H new ATOM 0 HH22 ARG A 42 12.801 5.147 -8.637 1.00 75.10 H new ATOM 549 N GLY A 43 7.598 4.891 -0.681 1.00 3.10 N ATOM 550 CA GLY A 43 7.034 5.918 0.175 1.00 63.24 C ATOM 551 C GLY A 43 8.080 6.588 1.044 1.00 21.24 C ATOM 552 O GLY A 43 9.260 6.239 0.989 1.00 32.14 O ATOM 0 H GLY A 43 7.329 3.937 -0.440 1.00 3.10 H new ATOM 0 HA2 GLY A 43 6.542 6.670 -0.441 1.00 63.24 H new ATOM 0 HA3 GLY A 43 6.267 5.476 0.811 1.00 63.24 H new ATOM 556 N CYS A 44 7.650 7.554 1.847 1.00 45.41 N ATOM 557 CA CYS A 44 8.557 8.276 2.731 1.00 51.40 C ATOM 558 C CYS A 44 8.552 7.668 4.131 1.00 71.42 C ATOM 559 O CYS A 44 8.871 6.492 4.308 1.00 52.30 O ATOM 560 CB CYS A 44 8.164 9.753 2.803 1.00 44.22 C ATOM 561 SG CYS A 44 7.812 10.509 1.184 1.00 31.21 S ATOM 0 H CYS A 44 6.677 7.856 1.904 1.00 45.41 H new ATOM 0 HA CYS A 44 9.564 8.194 2.322 1.00 51.40 H new ATOM 0 HB2 CYS A 44 7.284 9.853 3.438 1.00 44.22 H new ATOM 0 HB3 CYS A 44 8.969 10.309 3.284 1.00 44.22 H new TER 566 CYS A 44