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 -111:sc= -0.458 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.67 K(o=-3.1,f=-9.5!) USER MOD Single : A 1 ALA N :NH3+ -111:sc= 0.0775 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.38 X(o=-0.38,f=-0.14) USER MOD Single : A 7 GLN : amide:sc= -0.0981 K(o=-0.098,f=-1.8!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) 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= 0.119 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -45:sc= 0.375 USER MOD Single : A 38 GLN : amide:sc= -0.466 X(o=-0.47,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.326 5.843 7.478 1.00 13.20 N ATOM 2 CA ALA A 1 -4.885 4.778 6.586 1.00 12.14 C ATOM 3 C ALA A 1 -5.818 4.643 5.387 1.00 51.41 C ATOM 4 O ALA A 1 -6.968 5.078 5.433 1.00 12.13 O ATOM 5 CB ALA A 1 -4.800 3.459 7.340 1.00 24.01 C ATOM 0 H1 ALA A 1 -4.649 6.632 7.438 1.00 13.20 H new ATOM 0 H2 ALA A 1 -6.265 6.178 7.181 1.00 13.20 H new ATOM 0 H3 ALA A 1 -5.379 5.481 8.451 1.00 13.20 H new ATOM 0 HA ALA A 1 -3.894 5.037 6.215 1.00 12.14 H new ATOM 0 HB1 ALA A 1 -4.469 2.673 6.661 1.00 24.01 H new ATOM 0 HB2 ALA A 1 -4.088 3.554 8.160 1.00 24.01 H new ATOM 0 HB3 ALA A 1 -5.782 3.204 7.740 1.00 24.01 H new ATOM 11 N GLN A 2 -5.314 4.040 4.315 1.00 22.14 N ATOM 12 CA GLN A 2 -6.103 3.850 3.104 1.00 70.23 C ATOM 13 C GLN A 2 -5.898 2.451 2.534 1.00 70.42 C ATOM 14 O GLN A 2 -4.815 1.876 2.649 1.00 12.43 O ATOM 15 CB GLN A 2 -5.728 4.902 2.057 1.00 13.23 C ATOM 16 CG GLN A 2 -4.229 5.083 1.886 1.00 5.25 C ATOM 17 CD GLN A 2 -3.740 6.419 2.409 1.00 72.34 C ATOM 18 OE1 GLN A 2 -3.656 7.397 1.664 1.00 34.21 O ATOM 19 NE2 GLN A 2 -3.414 6.471 3.694 1.00 11.44 N ATOM 0 H GLN A 2 -4.363 3.675 4.261 1.00 22.14 H new ATOM 0 HA GLN A 2 -7.155 3.964 3.364 1.00 70.23 H new ATOM 0 HB2 GLN A 2 -6.163 4.620 1.098 1.00 13.23 H new ATOM 0 HB3 GLN A 2 -6.171 5.857 2.339 1.00 13.23 H new ATOM 0 HG2 GLN A 2 -3.708 4.280 2.407 1.00 5.25 H new ATOM 0 HG3 GLN A 2 -3.974 4.995 0.830 1.00 5.25 H new ATOM 0 HE21 GLN A 2 -3.499 5.637 4.276 1.00 11.44 H new ATOM 0 HE22 GLN A 2 -3.079 7.345 4.100 1.00 11.44 H new ATOM 28 N ARG A 3 -6.943 1.909 1.918 1.00 44.30 N ATOM 29 CA ARG A 3 -6.877 0.576 1.331 1.00 51.25 C ATOM 30 C ARG A 3 -6.595 0.655 -0.166 1.00 31.54 C ATOM 31 O ARG A 3 -7.070 1.561 -0.852 1.00 63.41 O ATOM 32 CB ARG A 3 -8.187 -0.177 1.575 1.00 32.32 C ATOM 33 CG ARG A 3 -8.547 -0.311 3.045 1.00 11.21 C ATOM 34 CD ARG A 3 -9.229 -1.639 3.333 1.00 11.11 C ATOM 35 NE ARG A 3 -8.450 -2.467 4.251 1.00 11.11 N ATOM 36 CZ ARG A 3 -8.901 -3.597 4.783 1.00 32.43 C ATOM 37 NH1 ARG A 3 -10.119 -4.033 4.490 1.00 61.22 N ATOM 38 NH2 ARG A 3 -8.133 -4.295 5.609 1.00 1.22 N ATOM 0 H ARG A 3 -7.846 2.372 1.812 1.00 44.30 H new ATOM 0 HA ARG A 3 -6.060 0.035 1.809 1.00 51.25 H new ATOM 0 HB2 ARG A 3 -8.995 0.340 1.057 1.00 32.32 H new ATOM 0 HB3 ARG A 3 -8.112 -1.172 1.136 1.00 32.32 H new ATOM 0 HG2 ARG A 3 -7.645 -0.225 3.651 1.00 11.21 H new ATOM 0 HG3 ARG A 3 -9.205 0.508 3.336 1.00 11.21 H new ATOM 0 HD2 ARG A 3 -10.215 -1.455 3.759 1.00 11.11 H new ATOM 0 HD3 ARG A 3 -9.381 -2.179 2.398 1.00 11.11 H new ATOM 0 HE ARG A 3 -7.509 -2.160 4.496 1.00 11.11 H new ATOM 0 HH11 ARG A 3 -10.712 -3.500 3.854 1.00 61.22 H new ATOM 0 HH12 ARG A 3 -10.462 -4.901 4.900 1.00 61.22 H new ATOM 0 HH21 ARG A 3 -7.195 -3.964 5.836 1.00 1.22 H new ATOM 0 HH22 ARG A 3 -8.480 -5.163 6.017 1.00 1.22 H new ATOM 52 N CYS A 4 -5.820 -0.301 -0.668 1.00 62.43 N ATOM 53 CA CYS A 4 -5.473 -0.339 -2.084 1.00 22.12 C ATOM 54 C CYS A 4 -5.467 -1.774 -2.603 1.00 13.32 C ATOM 55 O CYS A 4 -5.837 -2.706 -1.889 1.00 61.22 O ATOM 56 CB CYS A 4 -4.102 0.302 -2.312 1.00 54.52 C ATOM 57 SG CYS A 4 -2.826 -0.229 -1.126 1.00 34.53 S ATOM 0 H CYS A 4 -5.420 -1.060 -0.115 1.00 62.43 H new ATOM 0 HA CYS A 4 -6.227 0.225 -2.633 1.00 22.12 H new ATOM 0 HB2 CYS A 4 -3.766 0.065 -3.321 1.00 54.52 H new ATOM 0 HB3 CYS A 4 -4.206 1.386 -2.257 1.00 54.52 H new ATOM 62 N GLY A 5 -5.045 -1.945 -3.852 1.00 63.40 N ATOM 63 CA GLY A 5 -4.999 -3.268 -4.446 1.00 23.24 C ATOM 64 C GLY A 5 -6.369 -3.906 -4.546 1.00 55.04 C ATOM 65 O GLY A 5 -7.376 -3.212 -4.688 1.00 74.34 O ATOM 0 H GLY A 5 -4.734 -1.190 -4.463 1.00 63.40 H new ATOM 0 HA2 GLY A 5 -4.559 -3.201 -5.441 1.00 23.24 H new ATOM 0 HA3 GLY A 5 -4.346 -3.907 -3.852 1.00 23.24 H new ATOM 69 N ASP A 6 -6.410 -5.232 -4.474 1.00 60.00 N ATOM 70 CA ASP A 6 -7.668 -5.965 -4.558 1.00 72.04 C ATOM 71 C ASP A 6 -8.626 -5.528 -3.454 1.00 50.33 C ATOM 72 O ASP A 6 -9.838 -5.717 -3.560 1.00 13.24 O ATOM 73 CB ASP A 6 -7.415 -7.469 -4.463 1.00 21.53 C ATOM 74 CG ASP A 6 -8.405 -8.276 -5.279 1.00 55.02 C ATOM 75 OD1 ASP A 6 -9.252 -8.966 -4.673 1.00 10.02 O ATOM 76 OD2 ASP A 6 -8.336 -8.217 -6.525 1.00 23.22 O ATOM 0 H ASP A 6 -5.586 -5.822 -4.358 1.00 60.00 H new ATOM 0 HA ASP A 6 -8.125 -5.742 -5.522 1.00 72.04 H new ATOM 0 HB2 ASP A 6 -6.403 -7.687 -4.806 1.00 21.53 H new ATOM 0 HB3 ASP A 6 -7.471 -7.779 -3.419 1.00 21.53 H new ATOM 82 N GLN A 7 -8.075 -4.943 -2.396 1.00 3.12 N ATOM 83 CA GLN A 7 -8.881 -4.481 -1.272 1.00 70.43 C ATOM 84 C GLN A 7 -9.515 -3.128 -1.576 1.00 21.11 C ATOM 85 O GLN A 7 -10.247 -2.575 -0.756 1.00 22.24 O ATOM 86 CB GLN A 7 -8.024 -4.384 -0.008 1.00 61.25 C ATOM 87 CG GLN A 7 -7.503 -5.726 0.479 1.00 73.41 C ATOM 88 CD GLN A 7 -8.451 -6.403 1.449 1.00 50.24 C ATOM 89 OE1 GLN A 7 -9.538 -5.895 1.729 1.00 21.41 O ATOM 90 NE2 GLN A 7 -8.045 -7.555 1.968 1.00 32.33 N ATOM 0 H GLN A 7 -7.074 -4.778 -2.293 1.00 3.12 H new ATOM 0 HA GLN A 7 -9.678 -5.206 -1.107 1.00 70.43 H new ATOM 0 HB2 GLN A 7 -7.178 -3.724 -0.202 1.00 61.25 H new ATOM 0 HB3 GLN A 7 -8.612 -3.923 0.785 1.00 61.25 H new ATOM 0 HG2 GLN A 7 -7.338 -6.380 -0.377 1.00 73.41 H new ATOM 0 HG3 GLN A 7 -6.536 -5.583 0.962 1.00 73.41 H new ATOM 0 HE21 GLN A 7 -7.137 -7.940 1.708 1.00 32.33 H new ATOM 0 HE22 GLN A 7 -8.641 -8.056 2.627 1.00 32.33 H new ATOM 99 N ALA A 8 -9.228 -2.599 -2.761 1.00 74.11 N ATOM 100 CA ALA A 8 -9.772 -1.312 -3.175 1.00 41.34 C ATOM 101 C ALA A 8 -10.174 -1.332 -4.646 1.00 42.32 C ATOM 102 O ALA A 8 -10.040 -0.331 -5.349 1.00 33.42 O ATOM 103 CB ALA A 8 -8.761 -0.204 -2.918 1.00 20.11 C ATOM 0 H ALA A 8 -8.622 -3.042 -3.451 1.00 74.11 H new ATOM 0 HA ALA A 8 -10.667 -1.118 -2.584 1.00 41.34 H new ATOM 0 HB1 ALA A 8 -9.181 0.752 -3.232 1.00 20.11 H new ATOM 0 HB2 ALA A 8 -8.526 -0.165 -1.854 1.00 20.11 H new ATOM 0 HB3 ALA A 8 -7.851 -0.404 -3.483 1.00 20.11 H new ATOM 109 N ARG A 9 -10.667 -2.478 -5.104 1.00 51.34 N ATOM 110 CA ARG A 9 -11.088 -2.628 -6.492 1.00 5.34 C ATOM 111 C ARG A 9 -9.935 -2.325 -7.444 1.00 72.43 C ATOM 112 O ARG A 9 -10.148 -1.863 -8.564 1.00 34.45 O ATOM 113 CB ARG A 9 -12.269 -1.705 -6.792 1.00 51.11 C ATOM 114 CG ARG A 9 -13.048 -2.098 -8.036 1.00 33.40 C ATOM 115 CD ARG A 9 -14.411 -1.424 -8.077 1.00 62.10 C ATOM 116 NE ARG A 9 -14.786 -1.028 -9.431 1.00 32.51 N ATOM 117 CZ ARG A 9 -16.031 -0.745 -9.796 1.00 74.04 C ATOM 118 NH1 ARG A 9 -17.017 -0.813 -8.911 1.00 24.51 N ATOM 119 NH2 ARG A 9 -16.293 -0.392 -11.048 1.00 15.31 N ATOM 0 H ARG A 9 -10.785 -3.316 -4.534 1.00 51.34 H new ATOM 0 HA ARG A 9 -11.399 -3.662 -6.642 1.00 5.34 H new ATOM 0 HB2 ARG A 9 -12.944 -1.703 -5.936 1.00 51.11 H new ATOM 0 HB3 ARG A 9 -11.902 -0.686 -6.911 1.00 51.11 H new ATOM 0 HG2 ARG A 9 -12.479 -1.824 -8.924 1.00 33.40 H new ATOM 0 HG3 ARG A 9 -13.175 -3.180 -8.060 1.00 33.40 H new ATOM 0 HD2 ARG A 9 -15.163 -2.104 -7.677 1.00 62.10 H new ATOM 0 HD3 ARG A 9 -14.400 -0.545 -7.432 1.00 62.10 H new ATOM 0 HE ARG A 9 -14.051 -0.965 -10.136 1.00 32.51 H new ATOM 0 HH11 ARG A 9 -16.820 -1.083 -7.947 1.00 24.51 H new ATOM 0 HH12 ARG A 9 -17.972 -0.595 -9.194 1.00 24.51 H new ATOM 0 HH21 ARG A 9 -15.538 -0.338 -11.731 1.00 15.31 H new ATOM 0 HH22 ARG A 9 -17.250 -0.175 -11.327 1.00 15.31 H new ATOM 133 N GLY A 10 -8.713 -2.587 -6.989 1.00 52.35 N ATOM 134 CA GLY A 10 -7.545 -2.334 -7.813 1.00 34.10 C ATOM 135 C GLY A 10 -7.138 -0.874 -7.809 1.00 25.15 C ATOM 136 O GLY A 10 -6.530 -0.390 -8.764 1.00 5.33 O ATOM 0 H GLY A 10 -8.511 -2.970 -6.065 1.00 52.35 H new ATOM 0 HA2 GLY A 10 -6.713 -2.941 -7.455 1.00 34.10 H new ATOM 0 HA3 GLY A 10 -7.751 -2.648 -8.836 1.00 34.10 H new ATOM 140 N ALA A 11 -7.473 -0.171 -6.732 1.00 75.15 N ATOM 141 CA ALA A 11 -7.138 1.242 -6.608 1.00 61.35 C ATOM 142 C ALA A 11 -5.673 1.427 -6.227 1.00 63.32 C ATOM 143 O ALA A 11 -5.140 0.694 -5.395 1.00 5.33 O ATOM 144 CB ALA A 11 -8.041 1.911 -5.583 1.00 65.31 C ATOM 0 H ALA A 11 -7.976 -0.557 -5.933 1.00 75.15 H new ATOM 0 HA ALA A 11 -7.297 1.714 -7.578 1.00 61.35 H new ATOM 0 HB1 ALA A 11 -7.779 2.966 -5.501 1.00 65.31 H new ATOM 0 HB2 ALA A 11 -9.080 1.818 -5.898 1.00 65.31 H new ATOM 0 HB3 ALA A 11 -7.911 1.429 -4.614 1.00 65.31 H new ATOM 150 N LYS A 12 -5.026 2.412 -6.842 1.00 0.14 N ATOM 151 CA LYS A 12 -3.622 2.694 -6.566 1.00 44.13 C ATOM 152 C LYS A 12 -3.483 3.850 -5.580 1.00 31.04 C ATOM 153 O LYS A 12 -4.390 4.670 -5.436 1.00 71.40 O ATOM 154 CB LYS A 12 -2.883 3.027 -7.865 1.00 50.21 C ATOM 155 CG LYS A 12 -2.652 1.821 -8.759 1.00 12.42 C ATOM 156 CD LYS A 12 -2.627 2.212 -10.227 1.00 70.11 C ATOM 157 CE LYS A 12 -3.938 1.868 -10.918 1.00 2.22 C ATOM 158 NZ LYS A 12 -3.807 0.666 -11.787 1.00 32.03 N ATOM 0 H LYS A 12 -5.452 3.028 -7.535 1.00 0.14 H new ATOM 0 HA LYS A 12 -3.179 1.803 -6.120 1.00 44.13 H new ATOM 0 HB2 LYS A 12 -3.454 3.774 -8.417 1.00 50.21 H new ATOM 0 HB3 LYS A 12 -1.921 3.477 -7.621 1.00 50.21 H new ATOM 0 HG2 LYS A 12 -1.709 1.345 -8.492 1.00 12.42 H new ATOM 0 HG3 LYS A 12 -3.439 1.086 -8.591 1.00 12.42 H new ATOM 0 HD2 LYS A 12 -2.437 3.282 -10.317 1.00 70.11 H new ATOM 0 HD3 LYS A 12 -1.805 1.699 -10.727 1.00 70.11 H new ATOM 0 HE2 LYS A 12 -4.709 1.692 -10.168 1.00 2.22 H new ATOM 0 HE3 LYS A 12 -4.266 2.717 -11.519 1.00 2.22 H new ATOM 0 HZ1 LYS A 12 -4.721 0.464 -12.240 1.00 32.03 H new ATOM 0 HZ2 LYS A 12 -3.089 0.843 -12.519 1.00 32.03 H new ATOM 0 HZ3 LYS A 12 -3.519 -0.150 -11.210 1.00 32.03 H new ATOM 172 N CYS A 13 -2.341 3.909 -4.902 1.00 20.04 N ATOM 173 CA CYS A 13 -2.082 4.964 -3.930 1.00 33.21 C ATOM 174 C CYS A 13 -1.090 5.982 -4.484 1.00 62.20 C ATOM 175 O CYS A 13 -0.323 5.702 -5.405 1.00 11.22 O ATOM 176 CB CYS A 13 -1.543 4.366 -2.629 1.00 30.32 C ATOM 177 SG CYS A 13 -2.829 3.676 -1.538 1.00 75.35 S ATOM 0 H CYS A 13 -1.580 3.238 -5.008 1.00 20.04 H new ATOM 0 HA CYS A 13 -3.023 5.474 -3.725 1.00 33.21 H new ATOM 0 HB2 CYS A 13 -0.828 3.580 -2.872 1.00 30.32 H new ATOM 0 HB3 CYS A 13 -0.997 5.137 -2.086 1.00 30.32 H new ATOM 182 N PRO A 14 -1.104 7.195 -3.910 1.00 15.33 N ATOM 183 CA PRO A 14 -0.213 8.280 -4.329 1.00 25.33 C ATOM 184 C PRO A 14 1.242 8.011 -3.955 1.00 71.55 C ATOM 185 O PRO A 14 1.574 6.944 -3.443 1.00 73.10 O ATOM 186 CB PRO A 14 -0.746 9.493 -3.564 1.00 64.20 C ATOM 187 CG PRO A 14 -1.422 8.919 -2.367 1.00 41.03 C ATOM 188 CD PRO A 14 -1.991 7.599 -2.807 1.00 15.50 C ATOM 0 HA PRO A 14 -0.210 8.410 -5.411 1.00 25.33 H new ATOM 0 HB2 PRO A 14 0.062 10.167 -3.278 1.00 64.20 H new ATOM 0 HB3 PRO A 14 -1.442 10.070 -4.173 1.00 64.20 H new ATOM 0 HG2 PRO A 14 -0.717 8.786 -1.547 1.00 41.03 H new ATOM 0 HG3 PRO A 14 -2.208 9.583 -2.007 1.00 41.03 H new ATOM 0 HD2 PRO A 14 -1.984 6.869 -1.998 1.00 15.50 H new ATOM 0 HD3 PRO A 14 -3.025 7.698 -3.138 1.00 15.50 H new ATOM 196 N ASN A 15 2.105 8.988 -4.215 1.00 75.13 N ATOM 197 CA ASN A 15 3.524 8.857 -3.907 1.00 1.02 C ATOM 198 C ASN A 15 3.784 9.113 -2.425 1.00 52.01 C ATOM 199 O ASN A 15 2.892 9.541 -1.692 1.00 50.41 O ATOM 200 CB ASN A 15 4.345 9.831 -4.755 1.00 13.42 C ATOM 201 CG ASN A 15 4.333 9.466 -6.226 1.00 74.32 C ATOM 202 OD1 ASN A 15 3.510 9.963 -6.995 1.00 12.32 O ATOM 203 ND2 ASN A 15 5.250 8.592 -6.627 1.00 25.02 N ATOM 0 H ASN A 15 1.846 9.879 -4.638 1.00 75.13 H new ATOM 0 HA ASN A 15 3.828 7.837 -4.142 1.00 1.02 H new ATOM 0 HB2 ASN A 15 3.950 10.839 -4.630 1.00 13.42 H new ATOM 0 HB3 ASN A 15 5.374 9.844 -4.395 1.00 13.42 H new ATOM 0 HD21 ASN A 15 5.291 8.309 -7.606 1.00 25.02 H new ATOM 0 HD22 ASN A 15 5.913 8.205 -5.956 1.00 25.02 H new ATOM 210 N CYS A 16 5.011 8.848 -1.991 1.00 45.11 N ATOM 211 CA CYS A 16 5.390 9.050 -0.597 1.00 32.34 C ATOM 212 C CYS A 16 4.629 8.093 0.316 1.00 44.03 C ATOM 213 O CYS A 16 4.626 8.255 1.537 1.00 44.34 O ATOM 214 CB CYS A 16 5.123 10.496 -0.178 1.00 11.40 C ATOM 215 SG CYS A 16 6.010 11.011 1.328 1.00 35.32 S ATOM 0 H CYS A 16 5.761 8.493 -2.584 1.00 45.11 H new ATOM 0 HA CYS A 16 6.456 8.844 -0.502 1.00 32.34 H new ATOM 0 HB2 CYS A 16 5.405 11.158 -0.997 1.00 11.40 H new ATOM 0 HB3 CYS A 16 4.053 10.625 -0.018 1.00 11.40 H new ATOM 220 N LEU A 17 3.985 7.098 -0.283 1.00 3.51 N ATOM 221 CA LEU A 17 3.220 6.115 0.477 1.00 63.44 C ATOM 222 C LEU A 17 3.541 4.698 0.012 1.00 23.33 C ATOM 223 O LEU A 17 4.040 4.495 -1.095 1.00 1.22 O ATOM 224 CB LEU A 17 1.721 6.384 0.332 1.00 41.24 C ATOM 225 CG LEU A 17 0.824 5.784 1.415 1.00 12.52 C ATOM 226 CD1 LEU A 17 1.026 6.508 2.737 1.00 22.15 C ATOM 227 CD2 LEU A 17 -0.637 5.842 0.991 1.00 61.34 C ATOM 0 H LEU A 17 3.977 6.950 -1.292 1.00 3.51 H new ATOM 0 HA LEU A 17 3.500 6.205 1.527 1.00 63.44 H new ATOM 0 HB2 LEU A 17 1.566 7.463 0.316 1.00 41.24 H new ATOM 0 HB3 LEU A 17 1.395 6.001 -0.635 1.00 41.24 H new ATOM 0 HG LEU A 17 1.101 4.739 1.551 1.00 12.52 H new ATOM 0 HD11 LEU A 17 0.379 6.067 3.496 1.00 22.15 H new ATOM 0 HD12 LEU A 17 2.066 6.414 3.048 1.00 22.15 H new ATOM 0 HD13 LEU A 17 0.777 7.562 2.616 1.00 22.15 H new ATOM 0 HD21 LEU A 17 -1.261 5.411 1.774 1.00 61.34 H new ATOM 0 HD22 LEU A 17 -0.927 6.880 0.827 1.00 61.34 H new ATOM 0 HD23 LEU A 17 -0.771 5.277 0.068 1.00 61.34 H new ATOM 239 N CYS A 18 3.251 3.722 0.865 1.00 15.14 N ATOM 240 CA CYS A 18 3.506 2.323 0.543 1.00 62.42 C ATOM 241 C CYS A 18 2.217 1.508 0.595 1.00 54.30 C ATOM 242 O CYS A 18 1.416 1.651 1.520 1.00 11.33 O ATOM 243 CB CYS A 18 4.534 1.735 1.511 1.00 22.24 C ATOM 244 SG CYS A 18 6.118 2.632 1.549 1.00 62.10 S ATOM 0 H CYS A 18 2.839 3.874 1.786 1.00 15.14 H new ATOM 0 HA CYS A 18 3.903 2.276 -0.471 1.00 62.42 H new ATOM 0 HB2 CYS A 18 4.109 1.727 2.515 1.00 22.24 H new ATOM 0 HB3 CYS A 18 4.723 0.697 1.237 1.00 22.24 H new ATOM 249 N CYS A 19 2.023 0.653 -0.403 1.00 62.14 N ATOM 250 CA CYS A 19 0.832 -0.185 -0.473 1.00 4.00 C ATOM 251 C CYS A 19 1.143 -1.610 -0.024 1.00 61.21 C ATOM 252 O CYS A 19 1.841 -2.352 -0.715 1.00 40.23 O ATOM 253 CB CYS A 19 0.274 -0.197 -1.897 1.00 14.31 C ATOM 254 SG CYS A 19 -1.312 -1.077 -2.066 1.00 32.11 S ATOM 0 H CYS A 19 2.676 0.522 -1.175 1.00 62.14 H new ATOM 0 HA CYS A 19 0.083 0.234 0.199 1.00 4.00 H new ATOM 0 HB2 CYS A 19 0.144 0.832 -2.234 1.00 14.31 H new ATOM 0 HB3 CYS A 19 1.006 -0.659 -2.559 1.00 14.31 H new ATOM 259 N GLY A 20 0.620 -1.987 1.138 1.00 43.32 N ATOM 260 CA GLY A 20 0.851 -3.321 1.660 1.00 24.51 C ATOM 261 C GLY A 20 0.195 -4.395 0.816 1.00 52.31 C ATOM 262 O GLY A 20 -0.941 -4.235 0.368 1.00 32.44 O ATOM 0 H GLY A 20 0.039 -1.391 1.728 1.00 43.32 H new ATOM 0 HA2 GLY A 20 1.924 -3.507 1.710 1.00 24.51 H new ATOM 0 HA3 GLY A 20 0.469 -3.380 2.679 1.00 24.51 H new ATOM 266 N LYS A 21 0.910 -5.494 0.598 1.00 60.32 N ATOM 267 CA LYS A 21 0.391 -6.599 -0.198 1.00 30.44 C ATOM 268 C LYS A 21 -1.046 -6.927 0.197 1.00 24.20 C ATOM 269 O LYS A 21 -1.841 -7.372 -0.630 1.00 35.34 O ATOM 270 CB LYS A 21 1.274 -7.838 -0.026 1.00 65.43 C ATOM 271 CG LYS A 21 0.811 -9.033 -0.841 1.00 3.13 C ATOM 272 CD LYS A 21 1.574 -10.292 -0.466 1.00 24.10 C ATOM 273 CE LYS A 21 0.940 -10.995 0.725 1.00 22.12 C ATOM 274 NZ LYS A 21 1.550 -12.332 0.969 1.00 70.20 N ATOM 0 H LYS A 21 1.851 -5.643 0.962 1.00 60.32 H new ATOM 0 HA LYS A 21 0.401 -6.296 -1.245 1.00 30.44 H new ATOM 0 HB2 LYS A 21 2.296 -7.588 -0.312 1.00 65.43 H new ATOM 0 HB3 LYS A 21 1.296 -8.114 1.028 1.00 65.43 H new ATOM 0 HG2 LYS A 21 -0.256 -9.192 -0.682 1.00 3.13 H new ATOM 0 HG3 LYS A 21 0.948 -8.826 -1.902 1.00 3.13 H new ATOM 0 HD2 LYS A 21 1.600 -10.970 -1.319 1.00 24.10 H new ATOM 0 HD3 LYS A 21 2.607 -10.036 -0.231 1.00 24.10 H new ATOM 0 HE2 LYS A 21 1.054 -10.376 1.615 1.00 22.12 H new ATOM 0 HE3 LYS A 21 -0.130 -11.110 0.551 1.00 22.12 H new ATOM 0 HZ1 LYS A 21 1.091 -12.779 1.788 1.00 70.20 H new ATOM 0 HZ2 LYS A 21 1.419 -12.932 0.129 1.00 70.20 H new ATOM 0 HZ3 LYS A 21 2.566 -12.220 1.160 1.00 70.20 H new ATOM 288 N TYR A 22 -1.371 -6.703 1.465 1.00 3.34 N ATOM 289 CA TYR A 22 -2.711 -6.976 1.970 1.00 41.35 C ATOM 290 C TYR A 22 -3.653 -5.814 1.672 1.00 62.24 C ATOM 291 O TYR A 22 -4.507 -5.467 2.486 1.00 0.02 O ATOM 292 CB TYR A 22 -2.668 -7.238 3.477 1.00 35.30 C ATOM 293 CG TYR A 22 -2.117 -8.599 3.839 1.00 63.43 C ATOM 294 CD1 TYR A 22 -2.933 -9.723 3.838 1.00 74.10 C ATOM 295 CD2 TYR A 22 -0.780 -8.760 4.182 1.00 73.01 C ATOM 296 CE1 TYR A 22 -2.434 -10.968 4.168 1.00 51.12 C ATOM 297 CE2 TYR A 22 -0.273 -10.001 4.513 1.00 21.41 C ATOM 298 CZ TYR A 22 -1.103 -11.102 4.505 1.00 73.34 C ATOM 299 OH TYR A 22 -0.602 -12.341 4.834 1.00 65.32 O ATOM 0 H TYR A 22 -0.725 -6.333 2.162 1.00 3.34 H new ATOM 0 HA TYR A 22 -3.088 -7.865 1.464 1.00 41.35 H new ATOM 0 HB2 TYR A 22 -2.059 -6.470 3.954 1.00 35.30 H new ATOM 0 HB3 TYR A 22 -3.675 -7.143 3.883 1.00 35.30 H new ATOM 0 HD1 TYR A 22 -3.976 -9.622 3.575 1.00 74.10 H new ATOM 0 HD2 TYR A 22 -0.127 -7.900 4.190 1.00 73.01 H new ATOM 0 HE1 TYR A 22 -3.082 -11.832 4.162 1.00 51.12 H new ATOM 0 HE2 TYR A 22 0.769 -10.109 4.777 1.00 21.41 H new ATOM 0 HH TYR A 22 0.352 -12.263 5.045 1.00 65.32 H new ATOM 309 N GLY A 23 -3.488 -5.214 0.496 1.00 1.40 N ATOM 310 CA GLY A 23 -4.330 -4.097 0.109 1.00 73.20 C ATOM 311 C GLY A 23 -4.467 -3.066 1.211 1.00 54.44 C ATOM 312 O GLY A 23 -5.563 -2.568 1.473 1.00 33.14 O ATOM 0 H GLY A 23 -2.787 -5.482 -0.195 1.00 1.40 H new ATOM 0 HA2 GLY A 23 -3.913 -3.622 -0.779 1.00 73.20 H new ATOM 0 HA3 GLY A 23 -5.318 -4.468 -0.162 1.00 73.20 H new ATOM 316 N PHE A 24 -3.354 -2.744 1.861 1.00 31.41 N ATOM 317 CA PHE A 24 -3.355 -1.767 2.943 1.00 43.24 C ATOM 318 C PHE A 24 -2.254 -0.728 2.740 1.00 14.43 C ATOM 319 O PHE A 24 -1.074 -1.010 2.949 1.00 11.24 O ATOM 320 CB PHE A 24 -3.170 -2.466 4.290 1.00 1.44 C ATOM 321 CG PHE A 24 -3.524 -1.604 5.468 1.00 13.05 C ATOM 322 CD1 PHE A 24 -2.591 -0.741 6.018 1.00 61.43 C ATOM 323 CD2 PHE A 24 -4.792 -1.656 6.025 1.00 21.24 C ATOM 324 CE1 PHE A 24 -2.914 0.053 7.102 1.00 75.13 C ATOM 325 CE2 PHE A 24 -5.122 -0.865 7.109 1.00 51.24 C ATOM 326 CZ PHE A 24 -4.182 -0.008 7.647 1.00 70.12 C ATOM 0 H PHE A 24 -2.439 -3.146 1.657 1.00 31.41 H new ATOM 0 HA PHE A 24 -4.318 -1.256 2.936 1.00 43.24 H new ATOM 0 HB2 PHE A 24 -3.785 -3.366 4.311 1.00 1.44 H new ATOM 0 HB3 PHE A 24 -2.133 -2.787 4.384 1.00 1.44 H new ATOM 0 HD1 PHE A 24 -1.599 -0.688 5.595 1.00 61.43 H new ATOM 0 HD2 PHE A 24 -5.531 -2.323 5.607 1.00 21.24 H new ATOM 0 HE1 PHE A 24 -2.176 0.720 7.522 1.00 75.13 H new ATOM 0 HE2 PHE A 24 -6.113 -0.917 7.535 1.00 51.24 H new ATOM 0 HZ PHE A 24 -4.438 0.613 8.492 1.00 70.12 H new ATOM 336 N CYS A 25 -2.650 0.472 2.332 1.00 51.14 N ATOM 337 CA CYS A 25 -1.700 1.553 2.099 1.00 25.31 C ATOM 338 C CYS A 25 -1.442 2.336 3.383 1.00 74.32 C ATOM 339 O CYS A 25 -2.369 2.852 4.004 1.00 5.41 O ATOM 340 CB CYS A 25 -2.221 2.494 1.011 1.00 33.20 C ATOM 341 SG CYS A 25 -1.946 1.893 -0.686 1.00 20.12 S ATOM 0 H CYS A 25 -3.623 0.721 2.156 1.00 51.14 H new ATOM 0 HA CYS A 25 -0.760 1.111 1.768 1.00 25.31 H new ATOM 0 HB2 CYS A 25 -3.289 2.650 1.161 1.00 33.20 H new ATOM 0 HB3 CYS A 25 -1.739 3.465 1.124 1.00 33.20 H new ATOM 346 N GLY A 26 -0.174 2.419 3.774 1.00 4.20 N ATOM 347 CA GLY A 26 0.184 3.141 4.982 1.00 32.24 C ATOM 348 C GLY A 26 1.554 3.783 4.888 1.00 24.34 C ATOM 349 O GLY A 26 2.064 4.018 3.792 1.00 4.04 O ATOM 0 H GLY A 26 0.612 2.000 3.277 1.00 4.20 H new ATOM 0 HA2 GLY A 26 -0.562 3.911 5.176 1.00 32.24 H new ATOM 0 HA3 GLY A 26 0.164 2.457 5.830 1.00 32.24 H new ATOM 353 N SER A 27 2.151 4.068 6.041 1.00 64.23 N ATOM 354 CA SER A 27 3.469 4.693 6.085 1.00 34.53 C ATOM 355 C SER A 27 4.372 3.986 7.092 1.00 34.11 C ATOM 356 O SER A 27 3.997 2.966 7.668 1.00 62.11 O ATOM 357 CB SER A 27 3.343 6.174 6.448 1.00 32.41 C ATOM 358 OG SER A 27 4.552 6.866 6.191 1.00 64.31 O ATOM 0 H SER A 27 1.744 3.877 6.956 1.00 64.23 H new ATOM 0 HA SER A 27 3.918 4.606 5.096 1.00 34.53 H new ATOM 0 HB2 SER A 27 2.533 6.625 5.874 1.00 32.41 H new ATOM 0 HB3 SER A 27 3.081 6.273 7.501 1.00 32.41 H new ATOM 0 HG SER A 27 4.445 7.811 6.429 1.00 64.31 H new ATOM 364 N GLY A 28 5.563 4.537 7.298 1.00 63.04 N ATOM 365 CA GLY A 28 6.502 3.948 8.235 1.00 72.43 C ATOM 366 C GLY A 28 7.130 2.675 7.702 1.00 2.32 C ATOM 367 O GLY A 28 6.586 2.036 6.802 1.00 13.43 O ATOM 0 H GLY A 28 5.895 5.382 6.833 1.00 63.04 H new ATOM 0 HA2 GLY A 28 7.287 4.670 8.461 1.00 72.43 H new ATOM 0 HA3 GLY A 28 5.989 3.732 9.172 1.00 72.43 H new ATOM 371 N ASP A 29 8.279 2.308 8.257 1.00 30.32 N ATOM 372 CA ASP A 29 8.983 1.103 7.833 1.00 14.00 C ATOM 373 C ASP A 29 8.149 -0.142 8.117 1.00 31.40 C ATOM 374 O ASP A 29 8.404 -1.211 7.564 1.00 14.12 O ATOM 375 CB ASP A 29 10.335 1.000 8.541 1.00 35.52 C ATOM 376 CG ASP A 29 11.500 1.254 7.605 1.00 61.11 C ATOM 377 OD1 ASP A 29 11.453 2.253 6.857 1.00 63.12 O ATOM 378 OD2 ASP A 29 12.459 0.454 7.621 1.00 52.22 O ATOM 0 H ASP A 29 8.743 2.827 9.002 1.00 30.32 H new ATOM 0 HA ASP A 29 9.150 1.169 6.758 1.00 14.00 H new ATOM 0 HB2 ASP A 29 10.368 1.718 9.361 1.00 35.52 H new ATOM 0 HB3 ASP A 29 10.436 0.008 8.982 1.00 35.52 H new ATOM 384 N ALA A 30 7.152 0.004 8.983 1.00 63.13 N ATOM 385 CA ALA A 30 6.281 -1.108 9.340 1.00 43.53 C ATOM 386 C ALA A 30 5.545 -1.644 8.117 1.00 42.04 C ATOM 387 O ALA A 30 5.256 -2.837 8.028 1.00 11.33 O ATOM 388 CB ALA A 30 5.287 -0.676 10.409 1.00 12.22 C ATOM 0 H ALA A 30 6.928 0.882 9.451 1.00 63.13 H new ATOM 0 HA ALA A 30 6.902 -1.911 9.738 1.00 43.53 H new ATOM 0 HB1 ALA A 30 4.642 -1.516 10.667 1.00 12.22 H new ATOM 0 HB2 ALA A 30 5.827 -0.347 11.297 1.00 12.22 H new ATOM 0 HB3 ALA A 30 4.679 0.145 10.030 1.00 12.22 H new ATOM 394 N TYR A 31 5.245 -0.755 7.177 1.00 41.34 N ATOM 395 CA TYR A 31 4.540 -1.138 5.959 1.00 30.11 C ATOM 396 C TYR A 31 5.391 -0.855 4.725 1.00 31.54 C ATOM 397 O TYR A 31 5.136 -1.388 3.645 1.00 50.12 O ATOM 398 CB TYR A 31 3.210 -0.391 5.858 1.00 43.21 C ATOM 399 CG TYR A 31 2.248 -0.710 6.980 1.00 11.10 C ATOM 400 CD1 TYR A 31 2.343 -0.065 8.207 1.00 63.52 C ATOM 401 CD2 TYR A 31 1.246 -1.657 6.814 1.00 30.32 C ATOM 402 CE1 TYR A 31 1.467 -0.354 9.235 1.00 22.12 C ATOM 403 CE2 TYR A 31 0.364 -1.952 7.836 1.00 24.35 C ATOM 404 CZ TYR A 31 0.480 -1.298 9.045 1.00 72.10 C ATOM 405 OH TYR A 31 -0.395 -1.589 10.067 1.00 33.40 O ATOM 0 H TYR A 31 5.479 0.236 7.235 1.00 41.34 H new ATOM 0 HA TYR A 31 4.344 -2.209 6.005 1.00 30.11 H new ATOM 0 HB2 TYR A 31 3.405 0.681 5.852 1.00 43.21 H new ATOM 0 HB3 TYR A 31 2.738 -0.634 4.906 1.00 43.21 H new ATOM 0 HD1 TYR A 31 3.115 0.675 8.359 1.00 63.52 H new ATOM 0 HD2 TYR A 31 1.154 -2.172 5.869 1.00 30.32 H new ATOM 0 HE1 TYR A 31 1.555 0.157 10.183 1.00 22.12 H new ATOM 0 HE2 TYR A 31 -0.411 -2.690 7.689 1.00 24.35 H new ATOM 0 HH TYR A 31 -1.029 -2.274 9.769 1.00 33.40 H new ATOM 415 N CYS A 32 6.405 -0.013 4.894 1.00 34.31 N ATOM 416 CA CYS A 32 7.295 0.342 3.796 1.00 72.53 C ATOM 417 C CYS A 32 8.476 -0.621 3.720 1.00 22.14 C ATOM 418 O CYS A 32 9.077 -0.801 2.662 1.00 34.52 O ATOM 419 CB CYS A 32 7.802 1.776 3.966 1.00 32.04 C ATOM 420 SG CYS A 32 6.621 3.051 3.423 1.00 64.23 S ATOM 0 H CYS A 32 6.631 0.436 5.782 1.00 34.31 H new ATOM 0 HA CYS A 32 6.731 0.271 2.866 1.00 72.53 H new ATOM 0 HB2 CYS A 32 8.043 1.943 5.016 1.00 32.04 H new ATOM 0 HB3 CYS A 32 8.729 1.891 3.404 1.00 32.04 H new ATOM 425 N GLY A 33 8.804 -1.237 4.851 1.00 0.42 N ATOM 426 CA GLY A 33 9.912 -2.175 4.892 1.00 73.13 C ATOM 427 C GLY A 33 9.727 -3.332 3.932 1.00 35.40 C ATOM 428 O GLY A 33 8.621 -3.578 3.449 1.00 63.41 O ATOM 0 H GLY A 33 8.323 -1.104 5.740 1.00 0.42 H new ATOM 0 HA2 GLY A 33 10.837 -1.651 4.651 1.00 73.13 H new ATOM 0 HA3 GLY A 33 10.020 -2.561 5.906 1.00 73.13 H new ATOM 432 N ALA A 34 10.813 -4.045 3.650 1.00 11.12 N ATOM 433 CA ALA A 34 10.765 -5.184 2.742 1.00 71.42 C ATOM 434 C ALA A 34 10.216 -6.423 3.441 1.00 21.10 C ATOM 435 O ALA A 34 10.865 -6.991 4.317 1.00 1.52 O ATOM 436 CB ALA A 34 12.149 -5.465 2.174 1.00 22.13 C ATOM 0 H ALA A 34 11.737 -3.853 4.038 1.00 11.12 H new ATOM 0 HA ALA A 34 10.091 -4.934 1.922 1.00 71.42 H new ATOM 0 HB1 ALA A 34 12.098 -6.318 1.498 1.00 22.13 H new ATOM 0 HB2 ALA A 34 12.503 -4.590 1.629 1.00 22.13 H new ATOM 0 HB3 ALA A 34 12.838 -5.688 2.988 1.00 22.13 H new ATOM 442 N GLY A 35 9.016 -6.836 3.046 1.00 34.03 N ATOM 443 CA GLY A 35 8.400 -8.005 3.647 1.00 34.31 C ATOM 444 C GLY A 35 6.891 -8.005 3.500 1.00 44.00 C ATOM 445 O GLY A 35 6.255 -9.059 3.550 1.00 64.43 O ATOM 0 H GLY A 35 8.460 -6.383 2.321 1.00 34.03 H new ATOM 0 HA2 GLY A 35 8.807 -8.904 3.185 1.00 34.31 H new ATOM 0 HA3 GLY A 35 8.659 -8.045 4.705 1.00 34.31 H new ATOM 449 N SER A 36 6.315 -6.820 3.323 1.00 1.00 N ATOM 450 CA SER A 36 4.871 -6.687 3.175 1.00 55.24 C ATOM 451 C SER A 36 4.528 -5.649 2.110 1.00 35.01 C ATOM 452 O SER A 36 3.376 -5.230 1.983 1.00 24.25 O ATOM 453 CB SER A 36 4.234 -6.294 4.510 1.00 72.41 C ATOM 454 OG SER A 36 2.827 -6.454 4.470 1.00 70.21 O ATOM 0 H SER A 36 6.827 -5.939 3.279 1.00 1.00 H new ATOM 0 HA SER A 36 4.472 -7.651 2.860 1.00 55.24 H new ATOM 0 HB2 SER A 36 4.650 -6.907 5.310 1.00 72.41 H new ATOM 0 HB3 SER A 36 4.479 -5.258 4.742 1.00 72.41 H new ATOM 0 HG SER A 36 2.480 -6.088 3.630 1.00 70.21 H new ATOM 460 N CYS A 37 5.534 -5.238 1.348 1.00 72.44 N ATOM 461 CA CYS A 37 5.342 -4.249 0.293 1.00 62.21 C ATOM 462 C CYS A 37 4.991 -4.925 -1.029 1.00 42.32 C ATOM 463 O CYS A 37 5.602 -5.923 -1.409 1.00 21.21 O ATOM 464 CB CYS A 37 6.604 -3.401 0.125 1.00 52.34 C ATOM 465 SG CYS A 37 6.343 -1.858 -0.810 1.00 10.13 S ATOM 0 H CYS A 37 6.492 -5.574 1.441 1.00 72.44 H new ATOM 0 HA CYS A 37 4.513 -3.603 0.582 1.00 62.21 H new ATOM 0 HB2 CYS A 37 6.997 -3.154 1.111 1.00 52.34 H new ATOM 0 HB3 CYS A 37 7.364 -3.996 -0.381 1.00 52.34 H new ATOM 470 N GLN A 38 4.002 -4.374 -1.724 1.00 54.24 N ATOM 471 CA GLN A 38 3.568 -4.923 -3.003 1.00 31.51 C ATOM 472 C GLN A 38 3.484 -3.831 -4.065 1.00 34.10 C ATOM 473 O GLN A 38 4.014 -3.980 -5.166 1.00 75.24 O ATOM 474 CB GLN A 38 2.210 -5.611 -2.853 1.00 14.11 C ATOM 475 CG GLN A 38 1.617 -6.081 -4.172 1.00 33.44 C ATOM 476 CD GLN A 38 0.259 -5.469 -4.453 1.00 41.32 C ATOM 477 OE1 GLN A 38 0.102 -4.675 -5.380 1.00 31.22 O ATOM 478 NE2 GLN A 38 -0.734 -5.837 -3.650 1.00 23.05 N ATOM 0 H GLN A 38 3.486 -3.547 -1.423 1.00 54.24 H new ATOM 0 HA GLN A 38 4.306 -5.658 -3.323 1.00 31.51 H new ATOM 0 HB2 GLN A 38 2.317 -6.467 -2.187 1.00 14.11 H new ATOM 0 HB3 GLN A 38 1.513 -4.921 -2.376 1.00 14.11 H new ATOM 0 HG2 GLN A 38 2.300 -5.829 -4.983 1.00 33.44 H new ATOM 0 HG3 GLN A 38 1.526 -7.167 -4.158 1.00 33.44 H new ATOM 0 HE21 GLN A 38 -0.560 -6.498 -2.893 1.00 23.05 H new ATOM 0 HE22 GLN A 38 -1.671 -5.458 -3.790 1.00 23.05 H new ATOM 487 N SER A 39 2.815 -2.734 -3.726 1.00 54.21 N ATOM 488 CA SER A 39 2.657 -1.619 -4.652 1.00 61.30 C ATOM 489 C SER A 39 3.146 -0.318 -4.023 1.00 51.52 C ATOM 490 O SER A 39 3.216 -0.196 -2.800 1.00 50.43 O ATOM 491 CB SER A 39 1.193 -1.478 -5.070 1.00 42.44 C ATOM 492 OG SER A 39 0.927 -0.179 -5.570 1.00 63.52 O ATOM 0 H SER A 39 2.374 -2.593 -2.817 1.00 54.21 H new ATOM 0 HA SER A 39 3.261 -1.825 -5.536 1.00 61.30 H new ATOM 0 HB2 SER A 39 0.957 -2.220 -5.833 1.00 42.44 H new ATOM 0 HB3 SER A 39 0.547 -1.682 -4.216 1.00 42.44 H new ATOM 0 HG SER A 39 0.353 0.303 -4.939 1.00 63.52 H new ATOM 498 N GLN A 40 3.482 0.652 -4.867 1.00 72.13 N ATOM 499 CA GLN A 40 3.965 1.944 -4.395 1.00 4.20 C ATOM 500 C GLN A 40 5.120 1.768 -3.414 1.00 2.31 C ATOM 501 O GLN A 40 5.145 2.387 -2.350 1.00 12.50 O ATOM 502 CB GLN A 40 2.829 2.724 -3.729 1.00 4.33 C ATOM 503 CG GLN A 40 1.905 3.416 -4.718 1.00 4.13 C ATOM 504 CD GLN A 40 0.704 2.568 -5.086 1.00 65.10 C ATOM 505 OE1 GLN A 40 0.074 1.955 -4.224 1.00 4.03 O ATOM 506 NE2 GLN A 40 0.379 2.528 -6.373 1.00 72.02 N ATOM 0 H GLN A 40 3.429 0.567 -5.882 1.00 72.13 H new ATOM 0 HA GLN A 40 4.326 2.506 -5.256 1.00 4.20 H new ATOM 0 HB2 GLN A 40 2.243 2.042 -3.113 1.00 4.33 H new ATOM 0 HB3 GLN A 40 3.256 3.471 -3.059 1.00 4.33 H new ATOM 0 HG2 GLN A 40 1.562 4.359 -4.291 1.00 4.13 H new ATOM 0 HG3 GLN A 40 2.463 3.660 -5.622 1.00 4.13 H new ATOM 0 HE21 GLN A 40 0.929 3.052 -7.054 1.00 72.02 H new ATOM 0 HE22 GLN A 40 -0.420 1.974 -6.680 1.00 72.02 H new ATOM 515 N CYS A 41 6.074 0.919 -3.779 1.00 22.52 N ATOM 516 CA CYS A 41 7.233 0.660 -2.932 1.00 34.14 C ATOM 517 C CYS A 41 8.278 1.761 -3.087 1.00 73.13 C ATOM 518 O CYS A 41 9.381 1.520 -3.578 1.00 31.23 O ATOM 519 CB CYS A 41 7.850 -0.696 -3.277 1.00 33.53 C ATOM 520 SG CYS A 41 6.875 -2.125 -2.705 1.00 22.20 S ATOM 0 H CYS A 41 6.068 0.398 -4.656 1.00 22.52 H new ATOM 0 HA CYS A 41 6.897 0.646 -1.895 1.00 34.14 H new ATOM 0 HB2 CYS A 41 7.972 -0.763 -4.358 1.00 33.53 H new ATOM 0 HB3 CYS A 41 8.847 -0.751 -2.839 1.00 33.53 H new ATOM 525 N ARG A 42 7.922 2.970 -2.667 1.00 5.40 N ATOM 526 CA ARG A 42 8.827 4.109 -2.759 1.00 25.42 C ATOM 527 C ARG A 42 8.332 5.269 -1.900 1.00 31.32 C ATOM 528 O ARG A 42 8.637 6.430 -2.171 1.00 75.45 O ATOM 529 CB ARG A 42 8.966 4.560 -4.214 1.00 22.03 C ATOM 530 CG ARG A 42 10.182 5.437 -4.467 1.00 53.41 C ATOM 531 CD ARG A 42 10.711 5.263 -5.882 1.00 14.34 C ATOM 532 NE ARG A 42 11.739 6.248 -6.208 1.00 50.41 N ATOM 533 CZ ARG A 42 12.508 6.177 -7.288 1.00 2.31 C ATOM 534 NH1 ARG A 42 12.366 5.174 -8.142 1.00 21.45 N ATOM 535 NH2 ARG A 42 13.421 7.113 -7.515 1.00 14.23 N ATOM 0 H ARG A 42 7.012 3.186 -2.259 1.00 5.40 H new ATOM 0 HA ARG A 42 9.803 3.796 -2.388 1.00 25.42 H new ATOM 0 HB2 ARG A 42 9.024 3.680 -4.854 1.00 22.03 H new ATOM 0 HB3 ARG A 42 8.068 5.106 -4.503 1.00 22.03 H new ATOM 0 HG2 ARG A 42 9.919 6.482 -4.302 1.00 53.41 H new ATOM 0 HG3 ARG A 42 10.966 5.189 -3.751 1.00 53.41 H new ATOM 0 HD2 ARG A 42 11.122 4.260 -5.994 1.00 14.34 H new ATOM 0 HD3 ARG A 42 9.887 5.351 -6.590 1.00 14.34 H new ATOM 0 HE ARG A 42 11.873 7.033 -5.571 1.00 50.41 H new ATOM 0 HH11 ARG A 42 11.664 4.454 -7.971 1.00 21.45 H new ATOM 0 HH12 ARG A 42 12.958 5.122 -8.971 1.00 21.45 H new ATOM 0 HH21 ARG A 42 13.532 7.887 -6.860 1.00 14.23 H new ATOM 0 HH22 ARG A 42 14.012 7.059 -8.345 1.00 14.23 H new ATOM 549 N GLY A 43 7.566 4.947 -0.863 1.00 34.45 N ATOM 550 CA GLY A 43 7.040 5.972 0.019 1.00 71.51 C ATOM 551 C GLY A 43 8.113 6.590 0.894 1.00 74.21 C ATOM 552 O GLY A 43 9.287 6.232 0.797 1.00 32.31 O ATOM 0 H GLY A 43 7.300 3.993 -0.618 1.00 34.45 H new ATOM 0 HA2 GLY A 43 6.567 6.753 -0.577 1.00 71.51 H new ATOM 0 HA3 GLY A 43 6.264 5.540 0.651 1.00 71.51 H new ATOM 556 N CYS A 44 7.711 7.523 1.750 1.00 71.14 N ATOM 557 CA CYS A 44 8.646 8.195 2.644 1.00 51.32 C ATOM 558 C CYS A 44 8.658 7.529 4.018 1.00 62.44 C ATOM 559 O CYS A 44 9.501 6.678 4.297 1.00 65.23 O ATOM 560 CB CYS A 44 8.277 9.673 2.785 1.00 51.21 C ATOM 561 SG CYS A 44 7.922 10.504 1.204 1.00 73.45 S ATOM 0 H CYS A 44 6.743 7.831 1.843 1.00 71.14 H new ATOM 0 HA CYS A 44 9.644 8.116 2.212 1.00 51.32 H new ATOM 0 HB2 CYS A 44 7.404 9.758 3.432 1.00 51.21 H new ATOM 0 HB3 CYS A 44 9.095 10.195 3.282 1.00 51.21 H new