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= -0.404 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.57 K(o=-3,f=-9.4!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.14) USER MOD Single : A 7 GLN : amide:sc= -0.194 X(o=-0.19,f=-0.19) USER MOD Single : A 12 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00297) 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= 0.177 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -29:sc= 1.12 USER MOD Single : A 38 GLN : amide:sc= -0.471 X(o=-0.47,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.643 6.222 7.179 1.00 14.55 N ATOM 2 CA ALA A 1 -4.751 4.847 6.704 1.00 53.34 C ATOM 3 C ALA A 1 -5.699 4.752 5.512 1.00 5.23 C ATOM 4 O ALA A 1 -6.838 5.214 5.576 1.00 25.23 O ATOM 5 CB ALA A 1 -5.220 3.936 7.828 1.00 54.52 C ATOM 0 H1 ALA A 1 -3.993 6.259 7.990 1.00 14.55 H new ATOM 0 H2 ALA A 1 -4.278 6.826 6.415 1.00 14.55 H new ATOM 0 H3 ALA A 1 -5.581 6.563 7.472 1.00 14.55 H new ATOM 0 HA ALA A 1 -3.763 4.522 6.377 1.00 53.34 H new ATOM 0 HB1 ALA A 1 -5.296 2.913 7.459 1.00 54.52 H new ATOM 0 HB2 ALA A 1 -4.504 3.973 8.649 1.00 54.52 H new ATOM 0 HB3 ALA A 1 -6.196 4.268 8.182 1.00 54.52 H new ATOM 11 N GLN A 2 -5.220 4.151 4.428 1.00 22.13 N ATOM 12 CA GLN A 2 -6.025 3.997 3.222 1.00 50.12 C ATOM 13 C GLN A 2 -5.859 2.601 2.631 1.00 44.45 C ATOM 14 O GLN A 2 -4.790 1.998 2.729 1.00 32.31 O ATOM 15 CB GLN A 2 -5.635 5.053 2.185 1.00 10.25 C ATOM 16 CG GLN A 2 -4.133 5.203 2.006 1.00 70.21 C ATOM 17 CD GLN A 2 -3.590 6.456 2.662 1.00 63.45 C ATOM 18 OE1 GLN A 2 -3.086 6.415 3.785 1.00 55.05 O ATOM 19 NE2 GLN A 2 -3.688 7.581 1.962 1.00 62.25 N ATOM 0 H GLN A 2 -4.279 3.763 4.360 1.00 22.13 H new ATOM 0 HA GLN A 2 -7.072 4.134 3.494 1.00 50.12 H new ATOM 0 HB2 GLN A 2 -6.083 4.792 1.226 1.00 10.25 H new ATOM 0 HB3 GLN A 2 -6.055 6.014 2.481 1.00 10.25 H new ATOM 0 HG2 GLN A 2 -3.632 4.331 2.426 1.00 70.21 H new ATOM 0 HG3 GLN A 2 -3.898 5.224 0.942 1.00 70.21 H new ATOM 0 HE21 GLN A 2 -4.113 7.569 1.035 1.00 62.25 H new ATOM 0 HE22 GLN A 2 -3.338 8.456 2.352 1.00 62.25 H new ATOM 28 N ARG A 3 -6.924 2.093 2.020 1.00 0.10 N ATOM 29 CA ARG A 3 -6.896 0.766 1.415 1.00 72.21 C ATOM 30 C ARG A 3 -6.626 0.858 -0.085 1.00 1.41 C ATOM 31 O ARG A 3 -7.085 1.785 -0.753 1.00 50.12 O ATOM 32 CB ARG A 3 -8.221 0.043 1.662 1.00 74.22 C ATOM 33 CG ARG A 3 -8.571 -0.103 3.133 1.00 23.21 C ATOM 34 CD ARG A 3 -10.012 -0.551 3.322 1.00 43.11 C ATOM 35 NE ARG A 3 -10.117 -1.997 3.496 1.00 53.12 N ATOM 36 CZ ARG A 3 -11.219 -2.608 3.916 1.00 23.11 C ATOM 37 NH1 ARG A 3 -12.304 -1.902 4.205 1.00 3.42 N ATOM 38 NH2 ARG A 3 -11.237 -3.929 4.049 1.00 51.32 N ATOM 0 H ARG A 3 -7.816 2.579 1.931 1.00 0.10 H new ATOM 0 HA ARG A 3 -6.088 0.199 1.878 1.00 72.21 H new ATOM 0 HB2 ARG A 3 -9.021 0.587 1.159 1.00 74.22 H new ATOM 0 HB3 ARG A 3 -8.175 -0.947 1.208 1.00 74.22 H new ATOM 0 HG2 ARG A 3 -7.900 -0.826 3.597 1.00 23.21 H new ATOM 0 HG3 ARG A 3 -8.415 0.849 3.641 1.00 23.21 H new ATOM 0 HD2 ARG A 3 -10.436 -0.049 4.192 1.00 43.11 H new ATOM 0 HD3 ARG A 3 -10.603 -0.246 2.458 1.00 43.11 H new ATOM 0 HE ARG A 3 -9.300 -2.569 3.283 1.00 53.12 H new ATOM 0 HH11 ARG A 3 -12.294 -0.887 4.105 1.00 3.42 H new ATOM 0 HH12 ARG A 3 -13.149 -2.374 4.527 1.00 3.42 H new ATOM 0 HH21 ARG A 3 -10.404 -4.475 3.829 1.00 51.32 H new ATOM 0 HH22 ARG A 3 -12.084 -4.398 4.372 1.00 51.32 H new ATOM 52 N CYS A 4 -5.878 -0.109 -0.606 1.00 1.21 N ATOM 53 CA CYS A 4 -5.545 -0.137 -2.024 1.00 34.22 C ATOM 54 C CYS A 4 -5.579 -1.566 -2.562 1.00 52.23 C ATOM 55 O CYS A 4 -5.964 -2.497 -1.857 1.00 2.53 O ATOM 56 CB CYS A 4 -4.163 0.474 -2.257 1.00 74.34 C ATOM 57 SG CYS A 4 -2.888 -0.103 -1.092 1.00 52.23 S ATOM 0 H CYS A 4 -5.491 -0.883 -0.067 1.00 1.21 H new ATOM 0 HA CYS A 4 -6.290 0.452 -2.559 1.00 34.22 H new ATOM 0 HB2 CYS A 4 -3.842 0.243 -3.273 1.00 74.34 H new ATOM 0 HB3 CYS A 4 -4.241 1.559 -2.186 1.00 74.34 H new ATOM 62 N GLY A 5 -5.173 -1.729 -3.818 1.00 21.31 N ATOM 63 CA GLY A 5 -5.164 -3.045 -4.429 1.00 54.22 C ATOM 64 C GLY A 5 -6.552 -3.648 -4.528 1.00 4.31 C ATOM 65 O GLY A 5 -7.541 -2.927 -4.657 1.00 41.12 O ATOM 0 H GLY A 5 -4.850 -0.973 -4.423 1.00 21.31 H new ATOM 0 HA2 GLY A 5 -4.729 -2.976 -5.426 1.00 54.22 H new ATOM 0 HA3 GLY A 5 -4.524 -3.708 -3.847 1.00 54.22 H new ATOM 69 N ASP A 6 -6.625 -4.973 -4.467 1.00 35.40 N ATOM 70 CA ASP A 6 -7.902 -5.672 -4.553 1.00 2.13 C ATOM 71 C ASP A 6 -8.842 -5.223 -3.439 1.00 1.43 C ATOM 72 O ASP A 6 -10.058 -5.381 -3.540 1.00 2.40 O ATOM 73 CB ASP A 6 -7.685 -7.184 -4.475 1.00 1.13 C ATOM 74 CG ASP A 6 -8.762 -7.962 -5.205 1.00 22.23 C ATOM 75 OD1 ASP A 6 -8.459 -9.062 -5.713 1.00 32.02 O ATOM 76 OD2 ASP A 6 -9.908 -7.471 -5.268 1.00 72.34 O ATOM 0 H ASP A 6 -5.816 -5.584 -4.358 1.00 35.40 H new ATOM 0 HA ASP A 6 -8.360 -5.427 -5.511 1.00 2.13 H new ATOM 0 HB2 ASP A 6 -6.712 -7.431 -4.899 1.00 1.13 H new ATOM 0 HB3 ASP A 6 -7.664 -7.492 -3.430 1.00 1.13 H new ATOM 82 N GLN A 7 -8.269 -4.664 -2.377 1.00 14.21 N ATOM 83 CA GLN A 7 -9.058 -4.194 -1.244 1.00 24.14 C ATOM 84 C GLN A 7 -9.658 -2.821 -1.531 1.00 11.13 C ATOM 85 O GLN A 7 -10.371 -2.260 -0.699 1.00 73.05 O ATOM 86 CB GLN A 7 -8.192 -4.132 0.016 1.00 60.25 C ATOM 87 CG GLN A 7 -7.706 -5.493 0.488 1.00 64.50 C ATOM 88 CD GLN A 7 -8.842 -6.468 0.726 1.00 61.14 C ATOM 89 OE1 GLN A 7 -9.617 -6.316 1.670 1.00 12.44 O ATOM 90 NE2 GLN A 7 -8.946 -7.477 -0.132 1.00 64.45 N ATOM 0 H GLN A 7 -7.263 -4.526 -2.278 1.00 14.21 H new ATOM 0 HA GLN A 7 -9.873 -4.900 -1.082 1.00 24.14 H new ATOM 0 HB2 GLN A 7 -7.329 -3.494 -0.177 1.00 60.25 H new ATOM 0 HB3 GLN A 7 -8.763 -3.662 0.817 1.00 60.25 H new ATOM 0 HG2 GLN A 7 -7.025 -5.909 -0.254 1.00 64.50 H new ATOM 0 HG3 GLN A 7 -7.137 -5.372 1.410 1.00 64.50 H new ATOM 0 HE21 GLN A 7 -8.281 -7.564 -0.900 1.00 64.45 H new ATOM 0 HE22 GLN A 7 -9.691 -8.165 -0.022 1.00 64.45 H new ATOM 99 N ALA A 8 -9.365 -2.288 -2.712 1.00 61.15 N ATOM 100 CA ALA A 8 -9.878 -0.983 -3.109 1.00 43.11 C ATOM 101 C ALA A 8 -10.291 -0.978 -4.576 1.00 73.14 C ATOM 102 O ALA A 8 -10.137 0.026 -5.272 1.00 50.13 O ATOM 103 CB ALA A 8 -8.835 0.095 -2.849 1.00 2.31 C ATOM 0 H ALA A 8 -8.775 -2.740 -3.411 1.00 61.15 H new ATOM 0 HA ALA A 8 -10.763 -0.770 -2.509 1.00 43.11 H new ATOM 0 HB1 ALA A 8 -9.231 1.065 -3.150 1.00 2.31 H new ATOM 0 HB2 ALA A 8 -8.591 0.117 -1.787 1.00 2.31 H new ATOM 0 HB3 ALA A 8 -7.935 -0.123 -3.424 1.00 2.31 H new ATOM 109 N ARG A 9 -10.817 -2.106 -5.042 1.00 13.22 N ATOM 110 CA ARG A 9 -11.251 -2.233 -6.427 1.00 51.03 C ATOM 111 C ARG A 9 -10.097 -1.953 -7.386 1.00 13.14 C ATOM 112 O ARG A 9 -10.304 -1.475 -8.501 1.00 51.20 O ATOM 113 CB ARG A 9 -12.408 -1.273 -6.712 1.00 23.04 C ATOM 114 CG ARG A 9 -13.197 -1.623 -7.962 1.00 31.21 C ATOM 115 CD ARG A 9 -14.460 -2.400 -7.625 1.00 64.14 C ATOM 116 NE ARG A 9 -14.252 -3.843 -7.701 1.00 10.14 N ATOM 117 CZ ARG A 9 -15.230 -4.734 -7.583 1.00 15.32 C ATOM 118 NH1 ARG A 9 -16.478 -4.331 -7.386 1.00 10.13 N ATOM 119 NH2 ARG A 9 -14.961 -6.031 -7.663 1.00 73.23 N ATOM 0 H ARG A 9 -10.953 -2.946 -4.479 1.00 13.22 H new ATOM 0 HA ARG A 9 -11.591 -3.257 -6.582 1.00 51.03 H new ATOM 0 HB2 ARG A 9 -13.083 -1.267 -5.856 1.00 23.04 H new ATOM 0 HB3 ARG A 9 -12.013 -0.262 -6.813 1.00 23.04 H new ATOM 0 HG2 ARG A 9 -13.462 -0.709 -8.494 1.00 31.21 H new ATOM 0 HG3 ARG A 9 -12.574 -2.213 -8.633 1.00 31.21 H new ATOM 0 HD2 ARG A 9 -14.792 -2.134 -6.621 1.00 64.14 H new ATOM 0 HD3 ARG A 9 -15.257 -2.112 -8.311 1.00 64.14 H new ATOM 0 HE ARG A 9 -13.303 -4.186 -7.853 1.00 10.14 H new ATOM 0 HH11 ARG A 9 -16.689 -3.335 -7.325 1.00 10.13 H new ATOM 0 HH12 ARG A 9 -17.227 -5.017 -7.296 1.00 10.13 H new ATOM 0 HH21 ARG A 9 -14.002 -6.345 -7.815 1.00 73.23 H new ATOM 0 HH22 ARG A 9 -15.713 -6.714 -7.572 1.00 73.23 H new ATOM 133 N GLY A 10 -8.880 -2.255 -6.944 1.00 33.13 N ATOM 134 CA GLY A 10 -7.712 -2.029 -7.774 1.00 15.15 C ATOM 135 C GLY A 10 -7.260 -0.582 -7.759 1.00 13.51 C ATOM 136 O GLY A 10 -6.640 -0.108 -8.709 1.00 35.02 O ATOM 0 H GLY A 10 -8.682 -2.652 -6.026 1.00 33.13 H new ATOM 0 HA2 GLY A 10 -6.897 -2.665 -7.429 1.00 15.15 H new ATOM 0 HA3 GLY A 10 -7.936 -2.326 -8.799 1.00 15.15 H new ATOM 140 N ALA A 11 -7.575 0.122 -6.676 1.00 1.03 N ATOM 141 CA ALA A 11 -7.197 1.523 -6.541 1.00 64.10 C ATOM 142 C ALA A 11 -5.727 1.661 -6.159 1.00 74.12 C ATOM 143 O ALA A 11 -5.213 0.901 -5.338 1.00 13.11 O ATOM 144 CB ALA A 11 -8.079 2.210 -5.508 1.00 60.32 C ATOM 0 H ALA A 11 -8.090 -0.255 -5.881 1.00 1.03 H new ATOM 0 HA ALA A 11 -7.341 2.007 -7.507 1.00 64.10 H new ATOM 0 HB1 ALA A 11 -7.786 3.256 -5.417 1.00 60.32 H new ATOM 0 HB2 ALA A 11 -9.121 2.151 -5.822 1.00 60.32 H new ATOM 0 HB3 ALA A 11 -7.963 1.715 -4.544 1.00 60.32 H new ATOM 150 N LYS A 12 -5.054 2.635 -6.762 1.00 45.15 N ATOM 151 CA LYS A 12 -3.641 2.874 -6.486 1.00 53.24 C ATOM 152 C LYS A 12 -3.468 4.018 -5.491 1.00 60.45 C ATOM 153 O LYS A 12 -4.353 4.859 -5.336 1.00 12.45 O ATOM 154 CB LYS A 12 -2.894 3.193 -7.782 1.00 32.51 C ATOM 155 CG LYS A 12 -2.761 2.003 -8.716 1.00 74.11 C ATOM 156 CD LYS A 12 -1.505 2.098 -9.567 1.00 52.52 C ATOM 157 CE LYS A 12 -1.759 1.626 -10.990 1.00 44.13 C ATOM 158 NZ LYS A 12 -2.089 0.175 -11.042 1.00 12.10 N ATOM 0 H LYS A 12 -5.464 3.272 -7.445 1.00 45.15 H new ATOM 0 HA LYS A 12 -3.223 1.968 -6.048 1.00 53.24 H new ATOM 0 HB2 LYS A 12 -3.414 3.997 -8.303 1.00 32.51 H new ATOM 0 HB3 LYS A 12 -1.899 3.564 -7.536 1.00 32.51 H new ATOM 0 HG2 LYS A 12 -2.737 1.083 -8.133 1.00 74.11 H new ATOM 0 HG3 LYS A 12 -3.636 1.948 -9.363 1.00 74.11 H new ATOM 0 HD2 LYS A 12 -1.152 3.129 -9.582 1.00 52.52 H new ATOM 0 HD3 LYS A 12 -0.714 1.497 -9.119 1.00 52.52 H new ATOM 0 HE2 LYS A 12 -2.578 2.201 -11.422 1.00 44.13 H new ATOM 0 HE3 LYS A 12 -0.877 1.820 -11.600 1.00 44.13 H new ATOM 0 HZ1 LYS A 12 -2.222 -0.116 -12.032 1.00 12.10 H new ATOM 0 HZ2 LYS A 12 -1.312 -0.373 -10.622 1.00 12.10 H new ATOM 0 HZ3 LYS A 12 -2.964 -0.001 -10.509 1.00 12.10 H new ATOM 172 N CYS A 13 -2.320 4.045 -4.822 1.00 21.13 N ATOM 173 CA CYS A 13 -2.029 5.085 -3.844 1.00 51.14 C ATOM 174 C CYS A 13 -1.016 6.083 -4.398 1.00 44.14 C ATOM 175 O CYS A 13 -0.262 5.792 -5.327 1.00 13.35 O ATOM 176 CB CYS A 13 -1.496 4.465 -2.551 1.00 1.30 C ATOM 177 SG CYS A 13 -2.792 3.800 -1.456 1.00 63.44 S ATOM 0 H CYS A 13 -1.576 3.357 -4.940 1.00 21.13 H new ATOM 0 HA CYS A 13 -2.956 5.616 -3.628 1.00 51.14 H new ATOM 0 HB2 CYS A 13 -0.802 3.663 -2.804 1.00 1.30 H new ATOM 0 HB3 CYS A 13 -0.927 5.219 -2.007 1.00 1.30 H new ATOM 182 N PRO A 14 -0.996 7.292 -3.814 1.00 30.14 N ATOM 183 CA PRO A 14 -0.080 8.358 -4.231 1.00 11.32 C ATOM 184 C PRO A 14 1.369 8.050 -3.870 1.00 61.43 C ATOM 185 O PRO A 14 1.678 6.970 -3.370 1.00 21.43 O ATOM 186 CB PRO A 14 -0.578 9.578 -3.453 1.00 20.14 C ATOM 187 CG PRO A 14 -1.260 9.011 -2.255 1.00 43.11 C ATOM 188 CD PRO A 14 -1.865 7.709 -2.701 1.00 51.32 C ATOM 0 HA PRO A 14 -0.080 8.496 -5.312 1.00 11.32 H new ATOM 0 HB2 PRO A 14 0.248 10.229 -3.167 1.00 20.14 H new ATOM 0 HB3 PRO A 14 -1.264 10.177 -4.052 1.00 20.14 H new ATOM 0 HG2 PRO A 14 -0.552 8.854 -1.441 1.00 43.11 H new ATOM 0 HG3 PRO A 14 -2.027 9.691 -1.884 1.00 43.11 H new ATOM 0 HD2 PRO A 14 -1.870 6.972 -1.898 1.00 51.32 H new ATOM 0 HD3 PRO A 14 -2.898 7.836 -3.024 1.00 51.32 H new ATOM 196 N ASN A 15 2.254 9.009 -4.127 1.00 12.33 N ATOM 197 CA ASN A 15 3.672 8.840 -3.828 1.00 74.11 C ATOM 198 C ASN A 15 3.948 9.075 -2.346 1.00 13.40 C ATOM 199 O ASN A 15 3.071 9.518 -1.603 1.00 73.10 O ATOM 200 CB ASN A 15 4.510 9.802 -4.673 1.00 74.33 C ATOM 201 CG ASN A 15 4.570 9.389 -6.131 1.00 21.51 C ATOM 202 OD1 ASN A 15 3.961 10.022 -6.993 1.00 65.11 O ATOM 203 ND2 ASN A 15 5.307 8.321 -6.413 1.00 4.52 N ATOM 0 H ASN A 15 2.014 9.910 -4.541 1.00 12.33 H new ATOM 0 HA ASN A 15 3.950 7.815 -4.072 1.00 74.11 H new ATOM 0 HB2 ASN A 15 4.091 10.805 -4.599 1.00 74.33 H new ATOM 0 HB3 ASN A 15 5.522 9.849 -4.270 1.00 74.33 H new ATOM 0 HD21 ASN A 15 5.385 7.995 -7.376 1.00 4.52 H new ATOM 0 HD22 ASN A 15 5.795 7.827 -5.666 1.00 4.52 H new ATOM 210 N CYS A 16 5.171 8.774 -1.923 1.00 52.14 N ATOM 211 CA CYS A 16 5.564 8.952 -0.530 1.00 74.24 C ATOM 212 C CYS A 16 4.785 8.006 0.379 1.00 23.23 C ATOM 213 O CYS A 16 4.796 8.154 1.602 1.00 73.11 O ATOM 214 CB CYS A 16 5.333 10.400 -0.095 1.00 63.34 C ATOM 215 SG CYS A 16 6.244 10.878 1.409 1.00 63.22 S ATOM 0 H CYS A 16 5.907 8.406 -2.525 1.00 52.14 H new ATOM 0 HA CYS A 16 6.625 8.719 -0.444 1.00 74.24 H new ATOM 0 HB2 CYS A 16 5.624 11.064 -0.909 1.00 63.34 H new ATOM 0 HB3 CYS A 16 4.267 10.552 0.075 1.00 63.34 H new ATOM 220 N LEU A 17 4.112 7.033 -0.225 1.00 75.25 N ATOM 221 CA LEU A 17 3.328 6.062 0.529 1.00 32.33 C ATOM 222 C LEU A 17 3.611 4.642 0.048 1.00 73.43 C ATOM 223 O LEU A 17 4.098 4.439 -1.065 1.00 31.24 O ATOM 224 CB LEU A 17 1.835 6.369 0.399 1.00 33.31 C ATOM 225 CG LEU A 17 0.931 5.780 1.482 1.00 64.31 C ATOM 226 CD1 LEU A 17 1.168 6.477 2.812 1.00 23.13 C ATOM 227 CD2 LEU A 17 -0.531 5.888 1.073 1.00 23.12 C ATOM 0 H LEU A 17 4.094 6.896 -1.236 1.00 75.25 H new ATOM 0 HA LEU A 17 3.617 6.135 1.577 1.00 32.33 H new ATOM 0 HB2 LEU A 17 1.706 7.451 0.396 1.00 33.31 H new ATOM 0 HB3 LEU A 17 1.493 6.004 -0.569 1.00 33.31 H new ATOM 0 HG LEU A 17 1.177 4.725 1.600 1.00 64.31 H new ATOM 0 HD11 LEU A 17 0.516 6.045 3.571 1.00 23.13 H new ATOM 0 HD12 LEU A 17 2.208 6.347 3.111 1.00 23.13 H new ATOM 0 HD13 LEU A 17 0.950 7.540 2.710 1.00 23.13 H new ATOM 0 HD21 LEU A 17 -1.160 5.464 1.856 1.00 23.12 H new ATOM 0 HD22 LEU A 17 -0.791 6.936 0.926 1.00 23.12 H new ATOM 0 HD23 LEU A 17 -0.690 5.341 0.144 1.00 23.12 H new ATOM 239 N CYS A 18 3.300 3.665 0.891 1.00 15.23 N ATOM 240 CA CYS A 18 3.518 2.263 0.552 1.00 23.10 C ATOM 241 C CYS A 18 2.209 1.480 0.606 1.00 64.24 C ATOM 242 O CYS A 18 1.420 1.632 1.539 1.00 0.12 O ATOM 243 CB CYS A 18 4.539 1.638 1.506 1.00 62.34 C ATOM 244 SG CYS A 18 6.149 2.490 1.534 1.00 73.54 S ATOM 0 H CYS A 18 2.896 3.817 1.815 1.00 15.23 H new ATOM 0 HA CYS A 18 3.906 2.218 -0.465 1.00 23.10 H new ATOM 0 HB2 CYS A 18 4.124 1.635 2.514 1.00 62.34 H new ATOM 0 HB3 CYS A 18 4.696 0.597 1.223 1.00 62.34 H new ATOM 249 N CYS A 19 1.986 0.642 -0.401 1.00 4.30 N ATOM 250 CA CYS A 19 0.774 -0.165 -0.470 1.00 22.11 C ATOM 251 C CYS A 19 1.054 -1.603 -0.042 1.00 11.45 C ATOM 252 O CYS A 19 1.726 -2.353 -0.749 1.00 54.32 O ATOM 253 CB CYS A 19 0.203 -0.145 -1.889 1.00 21.23 C ATOM 254 SG CYS A 19 -1.407 -0.980 -2.054 1.00 34.41 S ATOM 0 H CYS A 19 2.629 0.504 -1.181 1.00 4.30 H new ATOM 0 HA CYS A 19 0.042 0.263 0.214 1.00 22.11 H new ATOM 0 HB2 CYS A 19 0.098 0.891 -2.212 1.00 21.23 H new ATOM 0 HB3 CYS A 19 0.917 -0.619 -2.563 1.00 21.23 H new ATOM 259 N GLY A 20 0.532 -1.981 1.121 1.00 21.13 N ATOM 260 CA GLY A 20 0.736 -3.328 1.624 1.00 71.15 C ATOM 261 C GLY A 20 0.044 -4.374 0.773 1.00 2.43 C ATOM 262 O GLY A 20 -1.092 -4.181 0.338 1.00 61.43 O ATOM 0 H GLY A 20 -0.029 -1.379 1.724 1.00 21.13 H new ATOM 0 HA2 GLY A 20 1.804 -3.542 1.660 1.00 71.15 H new ATOM 0 HA3 GLY A 20 0.364 -3.391 2.647 1.00 71.15 H new ATOM 266 N LYS A 21 0.729 -5.487 0.535 1.00 31.50 N ATOM 267 CA LYS A 21 0.175 -6.570 -0.270 1.00 52.33 C ATOM 268 C LYS A 21 -1.266 -6.866 0.135 1.00 43.41 C ATOM 269 O LYS A 21 -2.080 -7.281 -0.689 1.00 72.45 O ATOM 270 CB LYS A 21 1.027 -7.831 -0.122 1.00 21.14 C ATOM 271 CG LYS A 21 0.678 -8.922 -1.118 1.00 15.13 C ATOM 272 CD LYS A 21 1.908 -9.708 -1.539 1.00 31.15 C ATOM 273 CE LYS A 21 2.174 -10.874 -0.599 1.00 32.03 C ATOM 274 NZ LYS A 21 3.574 -11.370 -0.711 1.00 33.21 N ATOM 0 H LYS A 21 1.670 -5.663 0.888 1.00 31.50 H new ATOM 0 HA LYS A 21 0.183 -6.255 -1.313 1.00 52.33 H new ATOM 0 HB2 LYS A 21 2.077 -7.565 -0.240 1.00 21.14 H new ATOM 0 HB3 LYS A 21 0.909 -8.222 0.889 1.00 21.14 H new ATOM 0 HG2 LYS A 21 -0.053 -9.599 -0.676 1.00 15.13 H new ATOM 0 HG3 LYS A 21 0.211 -8.478 -1.997 1.00 15.13 H new ATOM 0 HD2 LYS A 21 1.772 -10.081 -2.554 1.00 31.15 H new ATOM 0 HD3 LYS A 21 2.775 -9.048 -1.555 1.00 31.15 H new ATOM 0 HE2 LYS A 21 1.980 -10.564 0.428 1.00 32.03 H new ATOM 0 HE3 LYS A 21 1.482 -11.686 -0.823 1.00 32.03 H new ATOM 0 HZ1 LYS A 21 3.714 -12.164 -0.054 1.00 33.21 H new ATOM 0 HZ2 LYS A 21 3.752 -11.690 -1.684 1.00 33.21 H new ATOM 0 HZ3 LYS A 21 4.234 -10.603 -0.472 1.00 33.21 H new ATOM 288 N TYR A 22 -1.573 -6.650 1.409 1.00 43.44 N ATOM 289 CA TYR A 22 -2.916 -6.895 1.924 1.00 22.53 C ATOM 290 C TYR A 22 -3.831 -5.705 1.647 1.00 31.43 C ATOM 291 O TYR A 22 -4.669 -5.348 2.473 1.00 50.10 O ATOM 292 CB TYR A 22 -2.865 -7.175 3.427 1.00 70.32 C ATOM 293 CG TYR A 22 -1.844 -8.222 3.814 1.00 74.23 C ATOM 294 CD1 TYR A 22 -1.959 -9.532 3.364 1.00 70.12 C ATOM 295 CD2 TYR A 22 -0.766 -7.900 4.627 1.00 23.23 C ATOM 296 CE1 TYR A 22 -1.029 -10.491 3.715 1.00 13.33 C ATOM 297 CE2 TYR A 22 0.169 -8.853 4.983 1.00 32.31 C ATOM 298 CZ TYR A 22 0.033 -10.147 4.524 1.00 43.30 C ATOM 299 OH TYR A 22 0.962 -11.100 4.876 1.00 60.22 O ATOM 0 H TYR A 22 -0.911 -6.306 2.104 1.00 43.44 H new ATOM 0 HA TYR A 22 -3.321 -7.768 1.412 1.00 22.53 H new ATOM 0 HB2 TYR A 22 -2.639 -6.248 3.953 1.00 70.32 H new ATOM 0 HB3 TYR A 22 -3.850 -7.500 3.761 1.00 70.32 H new ATOM 0 HD1 TYR A 22 -2.789 -9.805 2.729 1.00 70.12 H new ATOM 0 HD2 TYR A 22 -0.656 -6.888 4.987 1.00 23.23 H new ATOM 0 HE1 TYR A 22 -1.133 -11.505 3.358 1.00 13.33 H new ATOM 0 HE2 TYR A 22 1.002 -8.586 5.617 1.00 32.31 H new ATOM 0 HH TYR A 22 1.646 -10.694 5.448 1.00 60.22 H new ATOM 309 N GLY A 23 -3.662 -5.097 0.477 1.00 42.55 N ATOM 310 CA GLY A 23 -4.479 -3.955 0.111 1.00 72.22 C ATOM 311 C GLY A 23 -4.581 -2.933 1.225 1.00 2.30 C ATOM 312 O GLY A 23 -5.661 -2.411 1.502 1.00 45.41 O ATOM 0 H GLY A 23 -2.974 -5.375 -0.223 1.00 42.55 H new ATOM 0 HA2 GLY A 23 -4.058 -3.481 -0.775 1.00 72.22 H new ATOM 0 HA3 GLY A 23 -5.479 -4.298 -0.155 1.00 72.22 H new ATOM 316 N PHE A 24 -3.454 -2.647 1.869 1.00 1.44 N ATOM 317 CA PHE A 24 -3.421 -1.684 2.964 1.00 75.23 C ATOM 318 C PHE A 24 -2.297 -0.672 2.763 1.00 50.14 C ATOM 319 O PHE A 24 -1.122 -0.985 2.958 1.00 34.12 O ATOM 320 CB PHE A 24 -3.242 -2.404 4.301 1.00 51.31 C ATOM 321 CG PHE A 24 -3.454 -1.516 5.494 1.00 65.25 C ATOM 322 CD1 PHE A 24 -2.439 -0.689 5.947 1.00 11.30 C ATOM 323 CD2 PHE A 24 -4.669 -1.508 6.162 1.00 64.43 C ATOM 324 CE1 PHE A 24 -2.630 0.130 7.044 1.00 74.21 C ATOM 325 CE2 PHE A 24 -4.866 -0.691 7.259 1.00 74.53 C ATOM 326 CZ PHE A 24 -3.845 0.128 7.701 1.00 61.10 C ATOM 0 H PHE A 24 -2.551 -3.069 1.651 1.00 1.44 H new ATOM 0 HA PHE A 24 -4.371 -1.149 2.973 1.00 75.23 H new ATOM 0 HB2 PHE A 24 -3.941 -3.239 4.351 1.00 51.31 H new ATOM 0 HB3 PHE A 24 -2.238 -2.826 4.346 1.00 51.31 H new ATOM 0 HD1 PHE A 24 -1.487 -0.684 5.437 1.00 11.30 H new ATOM 0 HD2 PHE A 24 -5.470 -2.147 5.821 1.00 64.43 H new ATOM 0 HE1 PHE A 24 -1.831 0.770 7.387 1.00 74.21 H new ATOM 0 HE2 PHE A 24 -5.817 -0.693 7.770 1.00 74.53 H new ATOM 0 HZ PHE A 24 -3.997 0.766 8.559 1.00 61.10 H new ATOM 336 N CYS A 25 -2.666 0.543 2.373 1.00 63.22 N ATOM 337 CA CYS A 25 -1.690 1.602 2.144 1.00 44.04 C ATOM 338 C CYS A 25 -1.401 2.363 3.435 1.00 43.23 C ATOM 339 O CYS A 25 -2.309 2.895 4.072 1.00 71.03 O ATOM 340 CB CYS A 25 -2.197 2.569 1.073 1.00 54.34 C ATOM 341 SG CYS A 25 -1.952 1.982 -0.635 1.00 44.41 S ATOM 0 H CYS A 25 -3.634 0.819 2.209 1.00 63.22 H new ATOM 0 HA CYS A 25 -0.765 1.141 1.799 1.00 44.04 H new ATOM 0 HB2 CYS A 25 -3.260 2.749 1.235 1.00 54.34 H new ATOM 0 HB3 CYS A 25 -1.690 3.526 1.193 1.00 54.34 H new ATOM 346 N GLY A 26 -0.128 2.409 3.816 1.00 60.44 N ATOM 347 CA GLY A 26 0.259 3.107 5.029 1.00 61.12 C ATOM 348 C GLY A 26 1.644 3.716 4.931 1.00 30.35 C ATOM 349 O GLY A 26 2.150 3.949 3.833 1.00 42.34 O ATOM 0 H GLY A 26 0.642 1.976 3.307 1.00 60.44 H new ATOM 0 HA2 GLY A 26 -0.466 3.893 5.239 1.00 61.12 H new ATOM 0 HA3 GLY A 26 0.229 2.413 5.869 1.00 61.12 H new ATOM 353 N SER A 27 2.257 3.974 6.080 1.00 5.14 N ATOM 354 CA SER A 27 3.591 4.565 6.120 1.00 15.42 C ATOM 355 C SER A 27 4.484 3.824 7.111 1.00 74.34 C ATOM 356 O SER A 27 4.091 2.805 7.677 1.00 73.33 O ATOM 357 CB SER A 27 3.504 6.044 6.502 1.00 71.53 C ATOM 358 OG SER A 27 4.729 6.709 6.243 1.00 43.53 O ATOM 0 H SER A 27 1.853 3.784 6.997 1.00 5.14 H new ATOM 0 HA SER A 27 4.031 4.478 5.126 1.00 15.42 H new ATOM 0 HB2 SER A 27 2.701 6.522 5.940 1.00 71.53 H new ATOM 0 HB3 SER A 27 3.252 6.136 7.559 1.00 71.53 H new ATOM 0 HG SER A 27 4.648 7.653 6.494 1.00 43.53 H new ATOM 364 N GLY A 28 5.691 4.345 7.314 1.00 14.51 N ATOM 365 CA GLY A 28 6.622 3.721 8.235 1.00 45.33 C ATOM 366 C GLY A 28 7.214 2.440 7.682 1.00 24.21 C ATOM 367 O GLY A 28 6.648 1.826 6.778 1.00 31.43 O ATOM 0 H GLY A 28 6.040 5.188 6.857 1.00 14.51 H new ATOM 0 HA2 GLY A 28 7.426 4.420 8.463 1.00 45.33 H new ATOM 0 HA3 GLY A 28 6.111 3.506 9.173 1.00 45.33 H new ATOM 371 N ASP A 29 8.359 2.037 8.224 1.00 42.31 N ATOM 372 CA ASP A 29 9.029 0.822 7.778 1.00 12.14 C ATOM 373 C ASP A 29 8.168 -0.407 8.055 1.00 53.32 C ATOM 374 O ASP A 29 8.393 -1.476 7.487 1.00 52.13 O ATOM 375 CB ASP A 29 10.383 0.677 8.474 1.00 22.31 C ATOM 376 CG ASP A 29 10.247 0.290 9.933 1.00 0.25 C ATOM 377 OD1 ASP A 29 9.702 1.098 10.714 1.00 73.55 O ATOM 378 OD2 ASP A 29 10.685 -0.822 10.295 1.00 12.41 O ATOM 0 H ASP A 29 8.842 2.534 8.972 1.00 42.31 H new ATOM 0 HA ASP A 29 9.187 0.898 6.702 1.00 12.14 H new ATOM 0 HB2 ASP A 29 10.976 -0.077 7.955 1.00 22.31 H new ATOM 0 HB3 ASP A 29 10.928 1.618 8.400 1.00 22.31 H new ATOM 384 N ALA A 30 7.182 -0.247 8.931 1.00 45.33 N ATOM 385 CA ALA A 30 6.286 -1.342 9.282 1.00 53.14 C ATOM 386 C ALA A 30 5.525 -1.843 8.059 1.00 44.14 C ATOM 387 O ALA A 30 5.204 -3.026 7.958 1.00 13.41 O ATOM 388 CB ALA A 30 5.314 -0.902 10.366 1.00 45.01 C ATOM 0 H ALA A 30 6.983 0.631 9.411 1.00 45.33 H new ATOM 0 HA ALA A 30 6.891 -2.165 9.663 1.00 53.14 H new ATOM 0 HB1 ALA A 30 4.651 -1.730 10.618 1.00 45.01 H new ATOM 0 HB2 ALA A 30 5.871 -0.600 11.253 1.00 45.01 H new ATOM 0 HB3 ALA A 30 4.723 -0.061 10.005 1.00 45.01 H new ATOM 394 N TYR A 31 5.241 -0.934 7.132 1.00 41.44 N ATOM 395 CA TYR A 31 4.515 -1.284 5.917 1.00 61.24 C ATOM 396 C TYR A 31 5.362 -1.009 4.678 1.00 5.01 C ATOM 397 O TYR A 31 5.084 -1.523 3.595 1.00 52.44 O ATOM 398 CB TYR A 31 3.205 -0.498 5.837 1.00 62.24 C ATOM 399 CG TYR A 31 2.247 -0.800 6.966 1.00 14.04 C ATOM 400 CD1 TYR A 31 1.731 -2.079 7.141 1.00 73.24 C ATOM 401 CD2 TYR A 31 1.856 0.191 7.857 1.00 71.35 C ATOM 402 CE1 TYR A 31 0.854 -2.360 8.170 1.00 13.44 C ATOM 403 CE2 TYR A 31 0.981 -0.082 8.890 1.00 52.53 C ATOM 404 CZ TYR A 31 0.483 -1.359 9.043 1.00 55.01 C ATOM 405 OH TYR A 31 -0.390 -1.635 10.071 1.00 53.15 O ATOM 0 H TYR A 31 5.502 0.050 7.199 1.00 41.44 H new ATOM 0 HA TYR A 31 4.290 -2.350 5.952 1.00 61.24 H new ATOM 0 HB2 TYR A 31 3.430 0.568 5.839 1.00 62.24 H new ATOM 0 HB3 TYR A 31 2.716 -0.719 4.888 1.00 62.24 H new ATOM 0 HD1 TYR A 31 2.021 -2.866 6.461 1.00 73.24 H new ATOM 0 HD2 TYR A 31 2.243 1.192 7.740 1.00 71.35 H new ATOM 0 HE1 TYR A 31 0.461 -3.359 8.290 1.00 13.44 H new ATOM 0 HE2 TYR A 31 0.688 0.700 9.574 1.00 52.53 H new ATOM 0 HH TYR A 31 -0.547 -0.821 10.594 1.00 53.15 H new ATOM 415 N CYS A 32 6.400 -0.196 4.847 1.00 0.42 N ATOM 416 CA CYS A 32 7.290 0.149 3.745 1.00 30.04 C ATOM 417 C CYS A 32 8.445 -0.845 3.649 1.00 73.24 C ATOM 418 O CYS A 32 9.032 -1.028 2.584 1.00 40.20 O ATOM 419 CB CYS A 32 7.836 1.566 3.926 1.00 12.53 C ATOM 420 SG CYS A 32 6.684 2.877 3.406 1.00 63.14 S ATOM 0 H CYS A 32 6.645 0.236 5.738 1.00 0.42 H new ATOM 0 HA CYS A 32 6.716 0.105 2.819 1.00 30.04 H new ATOM 0 HB2 CYS A 32 8.090 1.715 4.976 1.00 12.53 H new ATOM 0 HB3 CYS A 32 8.761 1.663 3.358 1.00 12.53 H new ATOM 425 N GLY A 33 8.764 -1.483 4.771 1.00 71.44 N ATOM 426 CA GLY A 33 9.848 -2.449 4.792 1.00 54.12 C ATOM 427 C GLY A 33 9.625 -3.590 3.819 1.00 0.11 C ATOM 428 O GLY A 33 8.509 -3.801 3.345 1.00 22.42 O ATOM 0 H GLY A 33 8.292 -1.349 5.665 1.00 71.44 H new ATOM 0 HA2 GLY A 33 10.784 -1.946 4.549 1.00 54.12 H new ATOM 0 HA3 GLY A 33 9.954 -2.850 5.800 1.00 54.12 H new ATOM 432 N ALA A 34 10.690 -4.326 3.520 1.00 11.32 N ATOM 433 CA ALA A 34 10.606 -5.453 2.598 1.00 72.25 C ATOM 434 C ALA A 34 10.032 -6.686 3.288 1.00 53.24 C ATOM 435 O ALA A 34 10.674 -7.281 4.151 1.00 61.32 O ATOM 436 CB ALA A 34 11.977 -5.761 2.016 1.00 11.02 C ATOM 0 H ALA A 34 11.621 -4.163 3.903 1.00 11.32 H new ATOM 0 HA ALA A 34 9.932 -5.178 1.787 1.00 72.25 H new ATOM 0 HB1 ALA A 34 11.900 -6.604 1.330 1.00 11.02 H new ATOM 0 HB2 ALA A 34 12.349 -4.888 1.479 1.00 11.02 H new ATOM 0 HB3 ALA A 34 12.667 -6.011 2.822 1.00 11.02 H new ATOM 442 N GLY A 35 8.817 -7.063 2.900 1.00 11.33 N ATOM 443 CA GLY A 35 8.177 -8.223 3.492 1.00 44.51 C ATOM 444 C GLY A 35 6.667 -8.184 3.358 1.00 43.11 C ATOM 445 O GLY A 35 6.007 -9.222 3.398 1.00 0.01 O ATOM 0 H GLY A 35 8.265 -6.586 2.187 1.00 11.33 H new ATOM 0 HA2 GLY A 35 8.558 -9.127 3.016 1.00 44.51 H new ATOM 0 HA3 GLY A 35 8.444 -8.282 4.547 1.00 44.51 H new ATOM 449 N SER A 36 6.119 -6.983 3.200 1.00 21.53 N ATOM 450 CA SER A 36 4.678 -6.813 3.065 1.00 71.43 C ATOM 451 C SER A 36 4.352 -5.753 2.016 1.00 2.03 C ATOM 452 O SER A 36 3.211 -5.305 1.903 1.00 63.04 O ATOM 453 CB SER A 36 4.061 -6.423 4.409 1.00 64.23 C ATOM 454 OG SER A 36 2.659 -6.252 4.296 1.00 1.32 O ATOM 0 H SER A 36 6.652 -6.114 3.162 1.00 21.53 H new ATOM 0 HA SER A 36 4.254 -7.763 2.741 1.00 71.43 H new ATOM 0 HB2 SER A 36 4.278 -7.193 5.149 1.00 64.23 H new ATOM 0 HB3 SER A 36 4.516 -5.499 4.767 1.00 64.23 H new ATOM 0 HG SER A 36 2.437 -5.958 3.388 1.00 1.32 H new ATOM 460 N CYS A 37 5.364 -5.357 1.250 1.00 14.33 N ATOM 461 CA CYS A 37 5.188 -4.350 0.210 1.00 32.15 C ATOM 462 C CYS A 37 4.809 -5.000 -1.117 1.00 34.43 C ATOM 463 O CYS A 37 5.393 -6.008 -1.515 1.00 22.00 O ATOM 464 CB CYS A 37 6.469 -3.531 0.042 1.00 15.43 C ATOM 465 SG CYS A 37 6.240 -1.973 -0.872 1.00 72.33 S ATOM 0 H CYS A 37 6.314 -5.718 1.330 1.00 14.33 H new ATOM 0 HA CYS A 37 4.378 -3.687 0.514 1.00 32.15 H new ATOM 0 HB2 CYS A 37 6.875 -3.305 1.028 1.00 15.43 H new ATOM 0 HB3 CYS A 37 7.211 -4.139 -0.477 1.00 15.43 H new ATOM 470 N GLN A 38 3.828 -4.416 -1.798 1.00 43.51 N ATOM 471 CA GLN A 38 3.371 -4.938 -3.079 1.00 12.15 C ATOM 472 C GLN A 38 3.308 -3.833 -4.127 1.00 62.13 C ATOM 473 O GLN A 38 3.828 -3.981 -5.232 1.00 33.51 O ATOM 474 CB GLN A 38 1.996 -5.591 -2.927 1.00 54.20 C ATOM 475 CG GLN A 38 1.380 -6.029 -4.247 1.00 3.12 C ATOM 476 CD GLN A 38 0.039 -5.373 -4.512 1.00 63.11 C ATOM 477 OE1 GLN A 38 -0.099 -4.566 -5.431 1.00 72.23 O ATOM 478 NE2 GLN A 38 -0.958 -5.716 -3.705 1.00 2.43 N ATOM 0 H GLN A 38 3.335 -3.581 -1.483 1.00 43.51 H new ATOM 0 HA GLN A 38 4.088 -5.689 -3.412 1.00 12.15 H new ATOM 0 HB2 GLN A 38 2.085 -6.458 -2.272 1.00 54.20 H new ATOM 0 HB3 GLN A 38 1.322 -4.889 -2.436 1.00 54.20 H new ATOM 0 HG2 GLN A 38 2.065 -5.789 -5.060 1.00 3.12 H new ATOM 0 HG3 GLN A 38 1.256 -7.112 -4.244 1.00 3.12 H new ATOM 0 HE21 GLN A 38 -0.799 -6.389 -2.956 1.00 2.43 H new ATOM 0 HE22 GLN A 38 -1.883 -5.306 -3.835 1.00 2.43 H new ATOM 487 N SER A 39 2.669 -2.723 -3.772 1.00 0.31 N ATOM 488 CA SER A 39 2.535 -1.592 -4.682 1.00 74.21 C ATOM 489 C SER A 39 3.061 -0.312 -4.041 1.00 33.51 C ATOM 490 O SER A 39 3.136 -0.204 -2.818 1.00 2.22 O ATOM 491 CB SER A 39 1.071 -1.408 -5.088 1.00 54.13 C ATOM 492 OG SER A 39 0.837 -0.096 -5.570 1.00 42.13 O ATOM 0 H SER A 39 2.235 -2.583 -2.859 1.00 0.31 H new ATOM 0 HA SER A 39 3.129 -1.802 -5.572 1.00 74.21 H new ATOM 0 HB2 SER A 39 0.810 -2.134 -5.858 1.00 54.13 H new ATOM 0 HB3 SER A 39 0.425 -1.605 -4.232 1.00 54.13 H new ATOM 0 HG SER A 39 0.272 0.390 -4.934 1.00 42.13 H new ATOM 498 N GLN A 40 3.426 0.655 -4.878 1.00 2.14 N ATOM 499 CA GLN A 40 3.947 1.927 -4.392 1.00 74.44 C ATOM 500 C GLN A 40 5.102 1.708 -3.421 1.00 0.22 C ATOM 501 O GLN A 40 5.145 2.308 -2.347 1.00 42.55 O ATOM 502 CB GLN A 40 2.837 2.731 -3.713 1.00 21.20 C ATOM 503 CG GLN A 40 1.927 3.458 -4.688 1.00 72.24 C ATOM 504 CD GLN A 40 0.696 2.651 -5.051 1.00 74.44 C ATOM 505 OE1 GLN A 40 0.065 2.038 -4.190 1.00 3.12 O ATOM 506 NE2 GLN A 40 0.347 2.647 -6.332 1.00 72.02 N ATOM 0 H GLN A 40 3.370 0.582 -5.894 1.00 2.14 H new ATOM 0 HA GLN A 40 4.320 2.489 -5.248 1.00 74.44 H new ATOM 0 HB2 GLN A 40 2.236 2.059 -3.101 1.00 21.20 H new ATOM 0 HB3 GLN A 40 3.288 3.459 -3.039 1.00 21.20 H new ATOM 0 HG2 GLN A 40 1.618 4.408 -4.251 1.00 72.24 H new ATOM 0 HG3 GLN A 40 2.485 3.690 -5.595 1.00 72.24 H new ATOM 0 HE21 GLN A 40 0.899 3.169 -7.013 1.00 72.02 H new ATOM 0 HE22 GLN A 40 -0.473 2.122 -6.636 1.00 72.02 H new ATOM 515 N CYS A 41 6.036 0.844 -3.805 1.00 40.23 N ATOM 516 CA CYS A 41 7.190 0.544 -2.968 1.00 25.14 C ATOM 517 C CYS A 41 8.265 1.617 -3.118 1.00 32.11 C ATOM 518 O CYS A 41 9.360 1.349 -3.613 1.00 43.23 O ATOM 519 CB CYS A 41 7.768 -0.825 -3.331 1.00 3.43 C ATOM 520 SG CYS A 41 6.751 -2.232 -2.777 1.00 5.31 S ATOM 0 H CYS A 41 6.015 0.339 -4.691 1.00 40.23 H new ATOM 0 HA CYS A 41 6.859 0.528 -1.930 1.00 25.14 H new ATOM 0 HB2 CYS A 41 7.889 -0.881 -4.413 1.00 3.43 H new ATOM 0 HB3 CYS A 41 8.763 -0.915 -2.894 1.00 3.43 H new ATOM 525 N ARG A 42 7.944 2.832 -2.687 1.00 41.21 N ATOM 526 CA ARG A 42 8.880 3.947 -2.774 1.00 72.11 C ATOM 527 C ARG A 42 8.419 5.113 -1.907 1.00 62.23 C ATOM 528 O ARG A 42 8.754 6.268 -2.171 1.00 22.24 O ATOM 529 CB ARG A 42 9.027 4.404 -4.227 1.00 2.02 C ATOM 530 CG ARG A 42 10.242 5.283 -4.468 1.00 65.23 C ATOM 531 CD ARG A 42 10.636 5.299 -5.937 1.00 43.02 C ATOM 532 NE ARG A 42 11.646 6.315 -6.223 1.00 45.10 N ATOM 533 CZ ARG A 42 12.353 6.354 -7.346 1.00 72.22 C ATOM 534 NH1 ARG A 42 12.160 5.439 -8.287 1.00 3.21 N ATOM 535 NH2 ARG A 42 13.254 7.309 -7.533 1.00 44.55 N ATOM 0 H ARG A 42 7.042 3.070 -2.274 1.00 41.21 H new ATOM 0 HA ARG A 42 9.848 3.606 -2.407 1.00 72.11 H new ATOM 0 HB2 ARG A 42 9.090 3.526 -4.870 1.00 2.02 H new ATOM 0 HB3 ARG A 42 8.130 4.950 -4.520 1.00 2.02 H new ATOM 0 HG2 ARG A 42 10.029 6.299 -4.136 1.00 65.23 H new ATOM 0 HG3 ARG A 42 11.078 4.921 -3.870 1.00 65.23 H new ATOM 0 HD2 ARG A 42 11.018 4.318 -6.220 1.00 43.02 H new ATOM 0 HD3 ARG A 42 9.752 5.485 -6.547 1.00 43.02 H new ATOM 0 HE ARG A 42 11.818 7.035 -5.521 1.00 45.10 H new ATOM 0 HH11 ARG A 42 11.467 4.703 -8.149 1.00 3.21 H new ATOM 0 HH12 ARG A 42 12.704 5.471 -9.149 1.00 3.21 H new ATOM 0 HH21 ARG A 42 13.405 8.016 -6.813 1.00 44.55 H new ATOM 0 HH22 ARG A 42 13.796 7.337 -8.397 1.00 44.55 H new ATOM 549 N GLY A 43 7.646 4.805 -0.869 1.00 31.44 N ATOM 550 CA GLY A 43 7.151 5.838 0.020 1.00 45.33 C ATOM 551 C GLY A 43 8.242 6.417 0.900 1.00 74.31 C ATOM 552 O GLY A 43 9.407 6.032 0.793 1.00 52.41 O ATOM 0 H GLY A 43 7.354 3.858 -0.629 1.00 31.44 H new ATOM 0 HA2 GLY A 43 6.702 6.637 -0.570 1.00 45.33 H new ATOM 0 HA3 GLY A 43 6.362 5.425 0.649 1.00 45.33 H new ATOM 556 N CYS A 44 7.866 7.348 1.770 1.00 3.43 N ATOM 557 CA CYS A 44 8.820 7.984 2.671 1.00 73.44 C ATOM 558 C CYS A 44 8.819 7.301 4.036 1.00 30.50 C ATOM 559 O CYS A 44 8.974 7.954 5.067 1.00 43.51 O ATOM 560 CB CYS A 44 8.490 9.469 2.831 1.00 4.24 C ATOM 561 SG CYS A 44 8.143 10.328 1.264 1.00 33.23 S ATOM 0 H CYS A 44 6.906 7.679 1.870 1.00 3.43 H new ATOM 0 HA CYS A 44 9.814 7.884 2.236 1.00 73.44 H new ATOM 0 HB2 CYS A 44 7.625 9.569 3.487 1.00 4.24 H new ATOM 0 HB3 CYS A 44 9.325 9.964 3.327 1.00 4.24 H new