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 Single : A 1 ALA N :NH3+ 142:sc= 0.0437 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.238 X(o=-0.24,f=-0.24) USER MOD Single : A 7 GLN : amide:sc=-0.000889 X(o=-0.00089,f=-0.017) 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= 0.121 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -44:sc= 0.473 USER MOD Single : A 38 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.096) USER MOD Single : A 39 SER OG : rot 180:sc= -0.373 USER MOD Single : A 40 GLN : amide:sc= -0.462 K(o=-0.46,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.056 5.984 7.432 1.00 50.54 N ATOM 2 CA ALA A 1 -4.763 4.774 6.674 1.00 4.10 C ATOM 3 C ALA A 1 -5.696 4.637 5.476 1.00 34.03 C ATOM 4 O ALA A 1 -6.844 5.077 5.520 1.00 54.42 O ATOM 5 CB ALA A 1 -4.870 3.550 7.572 1.00 54.41 C ATOM 0 H1 ALA A 1 -4.951 5.791 8.448 1.00 50.54 H new ATOM 0 H2 ALA A 1 -4.396 6.737 7.153 1.00 50.54 H new ATOM 0 H3 ALA A 1 -6.031 6.289 7.237 1.00 50.54 H new ATOM 0 HA ALA A 1 -3.742 4.848 6.299 1.00 4.10 H new ATOM 0 HB1 ALA A 1 -4.649 2.653 6.993 1.00 54.41 H new ATOM 0 HB2 ALA A 1 -4.158 3.637 8.392 1.00 54.41 H new ATOM 0 HB3 ALA A 1 -5.881 3.481 7.975 1.00 54.41 H new ATOM 11 N GLN A 2 -5.194 4.026 4.408 1.00 32.14 N ATOM 12 CA GLN A 2 -5.984 3.833 3.197 1.00 24.21 C ATOM 13 C GLN A 2 -5.784 2.430 2.635 1.00 35.34 C ATOM 14 O GLN A 2 -4.704 1.850 2.755 1.00 74.11 O ATOM 15 CB GLN A 2 -5.605 4.875 2.144 1.00 63.23 C ATOM 16 CG GLN A 2 -4.105 5.024 1.948 1.00 40.10 C ATOM 17 CD GLN A 2 -3.598 6.397 2.344 1.00 23.40 C ATOM 18 OE1 GLN A 2 -3.774 7.371 1.612 1.00 45.44 O ATOM 19 NE2 GLN A 2 -2.962 6.480 3.506 1.00 42.44 N ATOM 0 H GLN A 2 -4.245 3.656 4.356 1.00 32.14 H new ATOM 0 HA GLN A 2 -7.036 3.955 3.456 1.00 24.21 H new ATOM 0 HB2 GLN A 2 -6.062 4.601 1.193 1.00 63.23 H new ATOM 0 HB3 GLN A 2 -6.023 5.839 2.432 1.00 63.23 H new ATOM 0 HG2 GLN A 2 -3.588 4.266 2.537 1.00 40.10 H new ATOM 0 HG3 GLN A 2 -3.859 4.838 0.903 1.00 40.10 H new ATOM 0 HE21 GLN A 2 -2.839 5.646 4.081 1.00 42.44 H new ATOM 0 HE22 GLN A 2 -2.596 7.377 3.824 1.00 42.44 H new ATOM 28 N ARG A 3 -6.832 1.888 2.023 1.00 72.02 N ATOM 29 CA ARG A 3 -6.772 0.552 1.443 1.00 15.41 C ATOM 30 C ARG A 3 -6.488 0.620 -0.054 1.00 72.43 C ATOM 31 O ARG A 3 -6.958 1.525 -0.745 1.00 62.31 O ATOM 32 CB ARG A 3 -8.085 -0.194 1.691 1.00 70.45 C ATOM 33 CG ARG A 3 -8.450 -0.312 3.160 1.00 12.45 C ATOM 34 CD ARG A 3 -9.946 -0.142 3.378 1.00 43.45 C ATOM 35 NE ARG A 3 -10.730 -0.981 2.476 1.00 31.32 N ATOM 36 CZ ARG A 3 -12.022 -0.792 2.234 1.00 15.31 C ATOM 37 NH1 ARG A 3 -12.673 0.201 2.822 1.00 22.02 N ATOM 38 NH2 ARG A 3 -12.666 -1.600 1.399 1.00 42.35 N ATOM 0 H ARG A 3 -7.733 2.354 1.916 1.00 72.02 H new ATOM 0 HA ARG A 3 -5.958 0.011 1.925 1.00 15.41 H new ATOM 0 HB2 ARG A 3 -8.890 0.320 1.166 1.00 70.45 H new ATOM 0 HB3 ARG A 3 -8.012 -1.193 1.262 1.00 70.45 H new ATOM 0 HG2 ARG A 3 -8.134 -1.285 3.537 1.00 12.45 H new ATOM 0 HG3 ARG A 3 -7.910 0.442 3.732 1.00 12.45 H new ATOM 0 HD2 ARG A 3 -10.192 -0.391 4.410 1.00 43.45 H new ATOM 0 HD3 ARG A 3 -10.218 0.903 3.229 1.00 43.45 H new ATOM 0 HE ARG A 3 -10.260 -1.755 2.006 1.00 31.32 H new ATOM 0 HH11 ARG A 3 -12.182 0.824 3.463 1.00 22.02 H new ATOM 0 HH12 ARG A 3 -13.665 0.343 2.633 1.00 22.02 H new ATOM 0 HH21 ARG A 3 -12.168 -2.365 0.944 1.00 42.35 H new ATOM 0 HH22 ARG A 3 -13.658 -1.455 1.213 1.00 42.35 H new ATOM 52 N CYS A 4 -5.716 -0.341 -0.550 1.00 31.23 N ATOM 53 CA CYS A 4 -5.368 -0.390 -1.965 1.00 24.13 C ATOM 54 C CYS A 4 -5.368 -1.828 -2.475 1.00 65.20 C ATOM 55 O CYS A 4 -5.741 -2.754 -1.756 1.00 61.54 O ATOM 56 CB CYS A 4 -3.995 0.245 -2.196 1.00 44.11 C ATOM 57 SG CYS A 4 -2.722 -0.280 -1.003 1.00 74.13 S ATOM 0 H CYS A 4 -5.319 -1.097 0.008 1.00 31.23 H new ATOM 0 HA CYS A 4 -6.119 0.173 -2.519 1.00 24.13 H new ATOM 0 HB2 CYS A 4 -3.658 -0.001 -3.203 1.00 44.11 H new ATOM 0 HB3 CYS A 4 -4.096 1.329 -2.150 1.00 44.11 H new ATOM 62 N GLY A 5 -4.944 -2.007 -3.723 1.00 13.04 N ATOM 63 CA GLY A 5 -4.902 -3.334 -4.309 1.00 31.10 C ATOM 64 C GLY A 5 -6.276 -3.967 -4.411 1.00 42.41 C ATOM 65 O GLY A 5 -7.279 -3.268 -4.562 1.00 22.02 O ATOM 0 H GLY A 5 -4.629 -1.257 -4.338 1.00 13.04 H new ATOM 0 HA2 GLY A 5 -4.458 -3.275 -5.303 1.00 31.10 H new ATOM 0 HA3 GLY A 5 -4.255 -3.973 -3.708 1.00 31.10 H new ATOM 69 N ASP A 6 -6.324 -5.291 -4.328 1.00 31.50 N ATOM 70 CA ASP A 6 -7.585 -6.018 -4.412 1.00 70.12 C ATOM 71 C ASP A 6 -8.545 -5.569 -3.315 1.00 20.31 C ATOM 72 O ASP A 6 -9.757 -5.754 -3.425 1.00 1.51 O ATOM 73 CB ASP A 6 -7.338 -7.524 -4.306 1.00 60.03 C ATOM 74 CG ASP A 6 -8.197 -8.321 -5.269 1.00 71.34 C ATOM 75 OD1 ASP A 6 -7.847 -8.379 -6.467 1.00 50.20 O ATOM 76 OD2 ASP A 6 -9.218 -8.885 -4.825 1.00 10.52 O ATOM 0 H ASP A 6 -5.503 -5.884 -4.202 1.00 31.50 H new ATOM 0 HA ASP A 6 -8.039 -5.799 -5.379 1.00 70.12 H new ATOM 0 HB2 ASP A 6 -6.287 -7.732 -4.504 1.00 60.03 H new ATOM 0 HB3 ASP A 6 -7.541 -7.852 -3.286 1.00 60.03 H new ATOM 82 N GLN A 7 -7.995 -4.979 -2.259 1.00 20.23 N ATOM 83 CA GLN A 7 -8.802 -4.506 -1.141 1.00 54.03 C ATOM 84 C GLN A 7 -9.428 -3.151 -1.458 1.00 15.24 C ATOM 85 O GLN A 7 -10.160 -2.590 -0.644 1.00 12.33 O ATOM 86 CB GLN A 7 -7.950 -4.404 0.124 1.00 3.21 C ATOM 87 CG GLN A 7 -7.452 -5.747 0.633 1.00 11.02 C ATOM 88 CD GLN A 7 -8.476 -6.462 1.494 1.00 70.51 C ATOM 89 OE1 GLN A 7 -8.864 -5.970 2.554 1.00 71.25 O ATOM 90 NE2 GLN A 7 -8.919 -7.629 1.042 1.00 50.03 N ATOM 0 H GLN A 7 -6.993 -4.817 -2.154 1.00 20.23 H new ATOM 0 HA GLN A 7 -9.603 -5.226 -0.973 1.00 54.03 H new ATOM 0 HB2 GLN A 7 -7.093 -3.760 -0.076 1.00 3.21 H new ATOM 0 HB3 GLN A 7 -8.535 -3.922 0.908 1.00 3.21 H new ATOM 0 HG2 GLN A 7 -7.192 -6.379 -0.216 1.00 11.02 H new ATOM 0 HG3 GLN A 7 -6.539 -5.597 1.210 1.00 11.02 H new ATOM 0 HE21 GLN A 7 -8.570 -7.999 0.158 1.00 50.03 H new ATOM 0 HE22 GLN A 7 -9.608 -8.155 1.579 1.00 50.03 H new ATOM 99 N ALA A 8 -9.135 -2.633 -2.645 1.00 61.44 N ATOM 100 CA ALA A 8 -9.670 -1.345 -3.070 1.00 45.51 C ATOM 101 C ALA A 8 -10.068 -1.374 -4.542 1.00 64.11 C ATOM 102 O ALA A 8 -9.927 -0.378 -5.252 1.00 14.35 O ATOM 103 CB ALA A 8 -8.653 -0.242 -2.817 1.00 40.00 C ATOM 0 H ALA A 8 -8.530 -3.085 -3.330 1.00 61.44 H new ATOM 0 HA ALA A 8 -10.565 -1.140 -2.483 1.00 45.51 H new ATOM 0 HB1 ALA A 8 -9.066 0.714 -3.139 1.00 40.00 H new ATOM 0 HB2 ALA A 8 -8.422 -0.197 -1.753 1.00 40.00 H new ATOM 0 HB3 ALA A 8 -7.742 -0.451 -3.378 1.00 40.00 H new ATOM 109 N ARG A 9 -10.565 -2.521 -4.993 1.00 32.12 N ATOM 110 CA ARG A 9 -10.982 -2.680 -6.382 1.00 5.42 C ATOM 111 C ARG A 9 -9.825 -2.390 -7.332 1.00 25.34 C ATOM 112 O ARG A 9 -10.030 -1.934 -8.456 1.00 31.34 O ATOM 113 CB ARG A 9 -12.156 -1.750 -6.692 1.00 32.23 C ATOM 114 CG ARG A 9 -12.955 -2.169 -7.916 1.00 74.52 C ATOM 115 CD ARG A 9 -14.298 -2.766 -7.527 1.00 55.12 C ATOM 116 NE ARG A 9 -15.024 -3.282 -8.685 1.00 74.25 N ATOM 117 CZ ARG A 9 -15.575 -2.506 -9.612 1.00 34.30 C ATOM 118 NH1 ARG A 9 -15.484 -1.187 -9.518 1.00 23.32 N ATOM 119 NH2 ARG A 9 -16.219 -3.050 -10.637 1.00 11.54 N ATOM 0 H ARG A 9 -10.689 -3.354 -4.417 1.00 32.12 H new ATOM 0 HA ARG A 9 -11.298 -3.713 -6.526 1.00 5.42 H new ATOM 0 HB2 ARG A 9 -12.820 -1.716 -5.828 1.00 32.23 H new ATOM 0 HB3 ARG A 9 -11.778 -0.739 -6.843 1.00 32.23 H new ATOM 0 HG2 ARG A 9 -13.113 -1.305 -8.562 1.00 74.52 H new ATOM 0 HG3 ARG A 9 -12.385 -2.898 -8.492 1.00 74.52 H new ATOM 0 HD2 ARG A 9 -14.142 -3.571 -6.809 1.00 55.12 H new ATOM 0 HD3 ARG A 9 -14.902 -2.007 -7.029 1.00 55.12 H new ATOM 0 HE ARG A 9 -15.113 -4.293 -8.787 1.00 74.25 H new ATOM 0 HH11 ARG A 9 -14.990 -0.765 -8.732 1.00 23.32 H new ATOM 0 HH12 ARG A 9 -15.908 -0.594 -10.232 1.00 23.32 H new ATOM 0 HH21 ARG A 9 -16.291 -4.065 -10.713 1.00 11.54 H new ATOM 0 HH22 ARG A 9 -16.642 -2.454 -11.348 1.00 11.54 H new ATOM 133 N GLY A 10 -8.606 -2.657 -6.872 1.00 72.41 N ATOM 134 CA GLY A 10 -7.434 -2.419 -7.694 1.00 64.14 C ATOM 135 C GLY A 10 -7.015 -0.962 -7.698 1.00 64.14 C ATOM 136 O GLY A 10 -6.397 -0.489 -8.651 1.00 31.11 O ATOM 0 H GLY A 10 -8.410 -3.034 -5.945 1.00 72.41 H new ATOM 0 HA2 GLY A 10 -6.608 -3.030 -7.330 1.00 64.14 H new ATOM 0 HA3 GLY A 10 -7.640 -2.738 -8.716 1.00 64.14 H new ATOM 140 N ALA A 11 -7.353 -0.247 -6.629 1.00 13.14 N ATOM 141 CA ALA A 11 -7.009 1.164 -6.513 1.00 20.33 C ATOM 142 C ALA A 11 -5.547 1.341 -6.117 1.00 44.54 C ATOM 143 O ALA A 11 -5.036 0.626 -5.255 1.00 25.14 O ATOM 144 CB ALA A 11 -7.918 1.848 -5.503 1.00 73.24 C ATOM 0 H ALA A 11 -7.865 -0.623 -5.831 1.00 13.14 H new ATOM 0 HA ALA A 11 -7.153 1.629 -7.488 1.00 20.33 H new ATOM 0 HB1 ALA A 11 -7.649 2.902 -5.427 1.00 73.24 H new ATOM 0 HB2 ALA A 11 -8.955 1.760 -5.829 1.00 73.24 H new ATOM 0 HB3 ALA A 11 -7.802 1.373 -4.529 1.00 73.24 H new ATOM 150 N LYS A 12 -4.878 2.298 -6.751 1.00 52.34 N ATOM 151 CA LYS A 12 -3.474 2.571 -6.465 1.00 53.50 C ATOM 152 C LYS A 12 -3.335 3.737 -5.492 1.00 1.04 C ATOM 153 O LYS A 12 -4.239 4.562 -5.361 1.00 62.01 O ATOM 154 CB LYS A 12 -2.719 2.879 -7.759 1.00 62.13 C ATOM 155 CG LYS A 12 -2.364 1.642 -8.566 1.00 3.51 C ATOM 156 CD LYS A 12 -2.685 1.826 -10.040 1.00 44.21 C ATOM 157 CE LYS A 12 -4.181 1.738 -10.299 1.00 70.53 C ATOM 158 NZ LYS A 12 -4.639 2.782 -11.257 1.00 52.32 N ATOM 0 H LYS A 12 -5.286 2.899 -7.467 1.00 52.34 H new ATOM 0 HA LYS A 12 -3.043 1.682 -6.004 1.00 53.50 H new ATOM 0 HB2 LYS A 12 -3.326 3.542 -8.375 1.00 62.13 H new ATOM 0 HB3 LYS A 12 -1.804 3.419 -7.516 1.00 62.13 H new ATOM 0 HG2 LYS A 12 -1.303 1.422 -8.449 1.00 3.51 H new ATOM 0 HG3 LYS A 12 -2.912 0.784 -8.178 1.00 3.51 H new ATOM 0 HD2 LYS A 12 -2.313 2.793 -10.377 1.00 44.21 H new ATOM 0 HD3 LYS A 12 -2.168 1.065 -10.624 1.00 44.21 H new ATOM 0 HE2 LYS A 12 -4.424 0.751 -10.693 1.00 70.53 H new ATOM 0 HE3 LYS A 12 -4.720 1.847 -9.358 1.00 70.53 H new ATOM 0 HZ1 LYS A 12 -5.664 2.689 -11.408 1.00 52.32 H new ATOM 0 HZ2 LYS A 12 -4.430 3.724 -10.870 1.00 52.32 H new ATOM 0 HZ3 LYS A 12 -4.144 2.663 -12.164 1.00 52.32 H new ATOM 172 N CYS A 13 -2.194 3.800 -4.811 1.00 55.40 N ATOM 173 CA CYS A 13 -1.935 4.866 -3.851 1.00 11.32 C ATOM 174 C CYS A 13 -0.936 5.873 -4.413 1.00 55.24 C ATOM 175 O CYS A 13 -0.169 5.579 -5.329 1.00 24.22 O ATOM 176 CB CYS A 13 -1.403 4.281 -2.541 1.00 13.23 C ATOM 177 SG CYS A 13 -2.696 3.611 -1.446 1.00 24.31 S ATOM 0 H CYS A 13 -1.435 3.125 -4.907 1.00 55.40 H new ATOM 0 HA CYS A 13 -2.875 5.383 -3.656 1.00 11.32 H new ATOM 0 HB2 CYS A 13 -0.691 3.489 -2.772 1.00 13.23 H new ATOM 0 HB3 CYS A 13 -0.854 5.056 -2.006 1.00 13.23 H new ATOM 182 N PRO A 14 -0.946 7.092 -3.852 1.00 54.43 N ATOM 183 CA PRO A 14 -0.048 8.168 -4.281 1.00 12.10 C ATOM 184 C PRO A 14 1.403 7.897 -3.900 1.00 74.44 C ATOM 185 O PRO A 14 1.729 6.833 -3.378 1.00 10.31 O ATOM 186 CB PRO A 14 -0.579 9.392 -3.531 1.00 51.02 C ATOM 187 CG PRO A 14 -1.261 8.835 -2.330 1.00 51.12 C ATOM 188 CD PRO A 14 -1.836 7.513 -2.757 1.00 2.12 C ATOM 0 HA PRO A 14 -0.040 8.286 -5.365 1.00 12.10 H new ATOM 0 HB2 PRO A 14 0.230 10.066 -3.250 1.00 51.02 H new ATOM 0 HB3 PRO A 14 -1.271 9.965 -4.149 1.00 51.02 H new ATOM 0 HG2 PRO A 14 -0.559 8.707 -1.506 1.00 51.12 H new ATOM 0 HG3 PRO A 14 -2.045 9.507 -1.979 1.00 51.12 H new ATOM 0 HD2 PRO A 14 -1.836 6.792 -1.940 1.00 2.12 H new ATOM 0 HD3 PRO A 14 -2.868 7.613 -3.094 1.00 2.12 H new ATOM 196 N ASN A 15 2.270 8.869 -4.166 1.00 63.11 N ATOM 197 CA ASN A 15 3.688 8.735 -3.851 1.00 13.30 C ATOM 198 C ASN A 15 3.944 9.004 -2.371 1.00 31.55 C ATOM 199 O ASN A 15 3.052 9.444 -1.645 1.00 34.54 O ATOM 200 CB ASN A 15 4.515 9.697 -4.706 1.00 60.23 C ATOM 201 CG ASN A 15 4.351 9.437 -6.191 1.00 63.44 C ATOM 202 OD1 ASN A 15 4.713 8.372 -6.690 1.00 62.24 O ATOM 203 ND2 ASN A 15 3.804 10.415 -6.905 1.00 14.51 N ATOM 0 H ASN A 15 2.016 9.757 -4.598 1.00 63.11 H new ATOM 0 HA ASN A 15 3.989 7.711 -4.074 1.00 13.30 H new ATOM 0 HB2 ASN A 15 4.219 10.722 -4.484 1.00 60.23 H new ATOM 0 HB3 ASN A 15 5.567 9.604 -4.438 1.00 60.23 H new ATOM 0 HD21 ASN A 15 3.669 10.299 -7.909 1.00 14.51 H new ATOM 0 HD22 ASN A 15 3.519 11.281 -6.449 1.00 14.51 H new ATOM 210 N CYS A 16 5.168 8.736 -1.930 1.00 62.42 N ATOM 211 CA CYS A 16 5.544 8.948 -0.538 1.00 50.23 C ATOM 212 C CYS A 16 4.776 8.004 0.383 1.00 10.14 C ATOM 213 O CYS A 16 4.772 8.175 1.603 1.00 21.21 O ATOM 214 CB CYS A 16 5.280 10.400 -0.132 1.00 0.24 C ATOM 215 SG CYS A 16 6.166 10.926 1.371 1.00 32.24 S ATOM 0 H CYS A 16 5.918 8.371 -2.518 1.00 62.42 H new ATOM 0 HA CYS A 16 6.609 8.737 -0.439 1.00 50.23 H new ATOM 0 HB2 CYS A 16 5.565 11.054 -0.956 1.00 0.24 H new ATOM 0 HB3 CYS A 16 4.210 10.533 0.025 1.00 0.24 H new ATOM 220 N LEU A 17 4.128 7.008 -0.210 1.00 0.43 N ATOM 221 CA LEU A 17 3.356 6.034 0.556 1.00 41.25 C ATOM 222 C LEU A 17 3.671 4.612 0.103 1.00 2.24 C ATOM 223 O LEU A 17 4.174 4.397 -1.000 1.00 53.04 O ATOM 224 CB LEU A 17 1.859 6.310 0.406 1.00 72.21 C ATOM 225 CG LEU A 17 0.957 5.722 1.492 1.00 43.53 C ATOM 226 CD1 LEU A 17 1.167 6.449 2.811 1.00 23.35 C ATOM 227 CD2 LEU A 17 -0.503 5.795 1.069 1.00 73.10 C ATOM 0 H LEU A 17 4.121 6.853 -1.218 1.00 0.43 H new ATOM 0 HA LEU A 17 3.634 6.131 1.606 1.00 41.25 H new ATOM 0 HB2 LEU A 17 1.709 7.389 0.382 1.00 72.21 H new ATOM 0 HB3 LEU A 17 1.533 5.922 -0.559 1.00 72.21 H new ATOM 0 HG LEU A 17 1.223 4.674 1.631 1.00 43.53 H new ATOM 0 HD11 LEU A 17 0.517 6.017 3.572 1.00 23.35 H new ATOM 0 HD12 LEU A 17 2.207 6.347 3.121 1.00 23.35 H new ATOM 0 HD13 LEU A 17 0.928 7.505 2.686 1.00 23.35 H new ATOM 0 HD21 LEU A 17 -1.131 5.372 1.853 1.00 73.10 H new ATOM 0 HD22 LEU A 17 -0.782 6.835 0.902 1.00 73.10 H new ATOM 0 HD23 LEU A 17 -0.644 5.230 0.148 1.00 73.10 H new ATOM 239 N CYS A 18 3.372 3.644 0.962 1.00 53.32 N ATOM 240 CA CYS A 18 3.620 2.241 0.652 1.00 65.31 C ATOM 241 C CYS A 18 2.327 1.433 0.710 1.00 13.12 C ATOM 242 O CYS A 18 1.527 1.588 1.632 1.00 3.45 O ATOM 243 CB CYS A 18 4.645 1.656 1.625 1.00 1.22 C ATOM 244 SG CYS A 18 6.234 2.547 1.657 1.00 1.42 S ATOM 0 H CYS A 18 2.957 3.806 1.880 1.00 53.32 H new ATOM 0 HA CYS A 18 4.017 2.184 -0.361 1.00 65.31 H new ATOM 0 HB2 CYS A 18 4.220 1.658 2.629 1.00 1.22 H new ATOM 0 HB3 CYS A 18 4.830 0.615 1.359 1.00 1.22 H new ATOM 249 N CYS A 19 2.130 0.571 -0.282 1.00 0.22 N ATOM 250 CA CYS A 19 0.935 -0.262 -0.345 1.00 13.22 C ATOM 251 C CYS A 19 1.239 -1.685 0.115 1.00 54.41 C ATOM 252 O CYS A 19 1.938 -2.433 -0.567 1.00 10.42 O ATOM 253 CB CYS A 19 0.378 -0.284 -1.769 1.00 71.24 C ATOM 254 SG CYS A 19 -1.216 -1.151 -1.932 1.00 52.12 S ATOM 0 H CYS A 19 2.783 0.431 -1.053 1.00 0.22 H new ATOM 0 HA CYS A 19 0.189 0.166 0.324 1.00 13.22 H new ATOM 0 HB2 CYS A 19 0.258 0.742 -2.117 1.00 71.24 H new ATOM 0 HB3 CYS A 19 1.107 -0.760 -2.425 1.00 71.24 H new ATOM 259 N GLY A 20 0.707 -2.051 1.277 1.00 2.03 N ATOM 260 CA GLY A 20 0.932 -3.382 1.809 1.00 21.15 C ATOM 261 C GLY A 20 0.271 -4.460 0.974 1.00 34.41 C ATOM 262 O GLY A 20 -0.863 -4.298 0.521 1.00 61.42 O ATOM 0 H GLY A 20 0.124 -1.450 1.859 1.00 2.03 H new ATOM 0 HA2 GLY A 20 2.004 -3.573 1.860 1.00 21.15 H new ATOM 0 HA3 GLY A 20 0.550 -3.432 2.829 1.00 21.15 H new ATOM 266 N LYS A 21 0.981 -5.564 0.764 1.00 4.54 N ATOM 267 CA LYS A 21 0.458 -6.673 -0.023 1.00 34.22 C ATOM 268 C LYS A 21 -0.981 -6.990 0.371 1.00 33.11 C ATOM 269 O LYS A 21 -1.778 -7.436 -0.455 1.00 12.23 O ATOM 270 CB LYS A 21 1.334 -7.915 0.162 1.00 54.22 C ATOM 271 CG LYS A 21 0.888 -9.104 -0.672 1.00 71.24 C ATOM 272 CD LYS A 21 2.030 -10.076 -0.912 1.00 25.34 C ATOM 273 CE LYS A 21 1.597 -11.240 -1.790 1.00 62.01 C ATOM 274 NZ LYS A 21 2.645 -11.604 -2.784 1.00 15.14 N ATOM 0 H LYS A 21 1.922 -5.714 1.129 1.00 4.54 H new ATOM 0 HA LYS A 21 0.472 -6.379 -1.072 1.00 34.22 H new ATOM 0 HB2 LYS A 21 2.363 -7.665 -0.097 1.00 54.22 H new ATOM 0 HB3 LYS A 21 1.330 -8.198 1.215 1.00 54.22 H new ATOM 0 HG2 LYS A 21 0.071 -9.619 -0.166 1.00 71.24 H new ATOM 0 HG3 LYS A 21 0.500 -8.754 -1.628 1.00 71.24 H new ATOM 0 HD2 LYS A 21 2.861 -9.553 -1.384 1.00 25.34 H new ATOM 0 HD3 LYS A 21 2.393 -10.455 0.043 1.00 25.34 H new ATOM 0 HE2 LYS A 21 1.374 -12.104 -1.164 1.00 62.01 H new ATOM 0 HE3 LYS A 21 0.676 -10.979 -2.312 1.00 62.01 H new ATOM 0 HZ1 LYS A 21 2.312 -12.401 -3.363 1.00 15.14 H new ATOM 0 HZ2 LYS A 21 2.840 -10.787 -3.398 1.00 15.14 H new ATOM 0 HZ3 LYS A 21 3.516 -11.878 -2.286 1.00 15.14 H new ATOM 288 N TYR A 22 -1.308 -6.756 1.637 1.00 60.34 N ATOM 289 CA TYR A 22 -2.651 -7.017 2.140 1.00 54.41 C ATOM 290 C TYR A 22 -3.585 -5.850 1.832 1.00 11.52 C ATOM 291 O TYR A 22 -4.439 -5.493 2.643 1.00 51.11 O ATOM 292 CB TYR A 22 -2.613 -7.269 3.649 1.00 55.41 C ATOM 293 CG TYR A 22 -1.889 -8.540 4.031 1.00 23.01 C ATOM 294 CD1 TYR A 22 -2.434 -9.786 3.750 1.00 31.21 C ATOM 295 CD2 TYR A 22 -0.657 -8.494 4.674 1.00 60.34 C ATOM 296 CE1 TYR A 22 -1.775 -10.950 4.099 1.00 52.34 C ATOM 297 CE2 TYR A 22 0.009 -9.652 5.024 1.00 5.12 C ATOM 298 CZ TYR A 22 -0.554 -10.877 4.736 1.00 75.33 C ATOM 299 OH TYR A 22 0.106 -12.033 5.083 1.00 2.40 O ATOM 0 H TYR A 22 -0.661 -6.386 2.334 1.00 60.34 H new ATOM 0 HA TYR A 22 -3.033 -7.906 1.639 1.00 54.41 H new ATOM 0 HB2 TYR A 22 -2.129 -6.424 4.138 1.00 55.41 H new ATOM 0 HB3 TYR A 22 -3.634 -7.314 4.027 1.00 55.41 H new ATOM 0 HD1 TYR A 22 -3.389 -9.847 3.250 1.00 31.21 H new ATOM 0 HD2 TYR A 22 -0.213 -7.536 4.904 1.00 60.34 H new ATOM 0 HE1 TYR A 22 -2.214 -11.911 3.874 1.00 52.34 H new ATOM 0 HE2 TYR A 22 0.966 -9.598 5.521 1.00 5.12 H new ATOM 0 HH TYR A 22 0.952 -11.807 5.523 1.00 2.40 H new ATOM 309 N GLY A 23 -3.415 -5.260 0.652 1.00 44.53 N ATOM 310 CA GLY A 23 -4.249 -4.140 0.257 1.00 30.10 C ATOM 311 C GLY A 23 -4.382 -3.100 1.352 1.00 23.35 C ATOM 312 O GLY A 23 -5.474 -2.594 1.608 1.00 21.10 O ATOM 0 H GLY A 23 -2.715 -5.538 -0.036 1.00 44.53 H new ATOM 0 HA2 GLY A 23 -3.827 -3.673 -0.633 1.00 30.10 H new ATOM 0 HA3 GLY A 23 -5.239 -4.506 -0.014 1.00 30.10 H new ATOM 316 N PHE A 24 -3.267 -2.781 2.001 1.00 0.41 N ATOM 317 CA PHE A 24 -3.264 -1.797 3.077 1.00 34.15 C ATOM 318 C PHE A 24 -2.158 -0.767 2.868 1.00 64.32 C ATOM 319 O PHE A 24 -0.979 -1.052 3.081 1.00 1.33 O ATOM 320 CB PHE A 24 -3.082 -2.489 4.430 1.00 41.33 C ATOM 321 CG PHE A 24 -3.427 -1.614 5.601 1.00 1.00 C ATOM 322 CD1 PHE A 24 -4.735 -1.212 5.822 1.00 24.44 C ATOM 323 CD2 PHE A 24 -2.444 -1.195 6.482 1.00 44.33 C ATOM 324 CE1 PHE A 24 -5.054 -0.407 6.898 1.00 3.34 C ATOM 325 CE2 PHE A 24 -2.757 -0.390 7.561 1.00 4.21 C ATOM 326 CZ PHE A 24 -4.064 0.004 7.770 1.00 32.35 C ATOM 0 H PHE A 24 -2.354 -3.190 1.801 1.00 0.41 H new ATOM 0 HA PHE A 24 -4.224 -1.281 3.067 1.00 34.15 H new ATOM 0 HB2 PHE A 24 -3.705 -3.383 4.459 1.00 41.33 H new ATOM 0 HB3 PHE A 24 -2.047 -2.818 4.525 1.00 41.33 H new ATOM 0 HD1 PHE A 24 -5.513 -1.532 5.145 1.00 24.44 H new ATOM 0 HD2 PHE A 24 -1.420 -1.501 6.324 1.00 44.33 H new ATOM 0 HE1 PHE A 24 -6.077 -0.099 7.058 1.00 3.34 H new ATOM 0 HE2 PHE A 24 -1.981 -0.070 8.240 1.00 4.21 H new ATOM 0 HZ PHE A 24 -4.312 0.632 8.613 1.00 32.35 H new ATOM 336 N CYS A 25 -2.547 0.432 2.448 1.00 42.14 N ATOM 337 CA CYS A 25 -1.591 1.507 2.209 1.00 22.22 C ATOM 338 C CYS A 25 -1.330 2.297 3.487 1.00 65.34 C ATOM 339 O CYS A 25 -2.255 2.824 4.104 1.00 10.25 O ATOM 340 CB CYS A 25 -2.106 2.442 1.113 1.00 40.51 C ATOM 341 SG CYS A 25 -1.832 1.827 -0.579 1.00 21.51 S ATOM 0 H CYS A 25 -3.518 0.684 2.266 1.00 42.14 H new ATOM 0 HA CYS A 25 -0.653 1.059 1.883 1.00 22.22 H new ATOM 0 HB2 CYS A 25 -3.174 2.604 1.261 1.00 40.51 H new ATOM 0 HB3 CYS A 25 -1.619 3.411 1.219 1.00 40.51 H new ATOM 346 N GLY A 26 -0.062 2.378 3.879 1.00 23.33 N ATOM 347 CA GLY A 26 0.299 3.107 5.081 1.00 33.25 C ATOM 348 C GLY A 26 1.673 3.740 4.985 1.00 42.11 C ATOM 349 O GLY A 26 2.187 3.960 3.888 1.00 23.24 O ATOM 0 H GLY A 26 0.722 1.951 3.385 1.00 23.33 H new ATOM 0 HA2 GLY A 26 -0.443 3.883 5.268 1.00 33.25 H new ATOM 0 HA3 GLY A 26 0.273 2.430 5.934 1.00 33.25 H new ATOM 353 N SER A 27 2.268 4.038 6.136 1.00 11.40 N ATOM 354 CA SER A 27 3.587 4.656 6.176 1.00 24.22 C ATOM 355 C SER A 27 4.486 3.951 7.189 1.00 64.32 C ATOM 356 O SER A 27 4.108 2.935 7.770 1.00 44.45 O ATOM 357 CB SER A 27 3.468 6.139 6.529 1.00 64.14 C ATOM 358 OG SER A 27 4.682 6.824 6.271 1.00 3.14 O ATOM 0 H SER A 27 1.857 3.861 7.053 1.00 11.40 H new ATOM 0 HA SER A 27 4.037 4.560 5.188 1.00 24.22 H new ATOM 0 HB2 SER A 27 2.662 6.590 5.950 1.00 64.14 H new ATOM 0 HB3 SER A 27 3.203 6.246 7.581 1.00 64.14 H new ATOM 0 HG SER A 27 4.579 7.771 6.503 1.00 3.14 H new ATOM 364 N GLY A 28 5.680 4.500 7.393 1.00 21.13 N ATOM 365 CA GLY A 28 6.615 3.912 8.334 1.00 44.33 C ATOM 366 C GLY A 28 7.234 2.630 7.814 1.00 12.11 C ATOM 367 O GLY A 28 6.684 1.988 6.920 1.00 34.23 O ATOM 0 H GLY A 28 6.016 5.341 6.924 1.00 21.13 H new ATOM 0 HA2 GLY A 28 7.405 4.630 8.553 1.00 44.33 H new ATOM 0 HA3 GLY A 28 6.100 3.708 9.273 1.00 44.33 H new ATOM 371 N ASP A 29 8.380 2.259 8.374 1.00 15.12 N ATOM 372 CA ASP A 29 9.074 1.044 7.960 1.00 61.14 C ATOM 373 C ASP A 29 8.228 -0.192 8.252 1.00 24.41 C ATOM 374 O ASP A 29 8.476 -1.267 7.708 1.00 0.05 O ATOM 375 CB ASP A 29 10.423 0.936 8.672 1.00 31.23 C ATOM 376 CG ASP A 29 11.505 1.751 7.990 1.00 12.35 C ATOM 377 OD1 ASP A 29 12.401 2.256 8.697 1.00 25.51 O ATOM 378 OD2 ASP A 29 11.455 1.881 6.749 1.00 4.04 O ATOM 0 H ASP A 29 8.848 2.781 9.115 1.00 15.12 H new ATOM 0 HA ASP A 29 9.243 1.099 6.885 1.00 61.14 H new ATOM 0 HB2 ASP A 29 10.314 1.273 9.703 1.00 31.23 H new ATOM 0 HB3 ASP A 29 10.729 -0.110 8.709 1.00 31.23 H new ATOM 384 N ALA A 30 7.232 -0.030 9.115 1.00 54.54 N ATOM 385 CA ALA A 30 6.349 -1.131 9.479 1.00 33.31 C ATOM 386 C ALA A 30 5.615 -1.674 8.257 1.00 64.43 C ATOM 387 O ALA A 30 5.320 -2.867 8.177 1.00 64.00 O ATOM 388 CB ALA A 30 5.354 -0.682 10.539 1.00 22.25 C ATOM 0 H ALA A 30 7.016 0.854 9.576 1.00 54.54 H new ATOM 0 HA ALA A 30 6.961 -1.934 9.889 1.00 33.31 H new ATOM 0 HB1 ALA A 30 4.701 -1.515 10.801 1.00 22.25 H new ATOM 0 HB2 ALA A 30 5.893 -0.350 11.426 1.00 22.25 H new ATOM 0 HB3 ALA A 30 4.754 0.141 10.150 1.00 22.25 H new ATOM 394 N TYR A 31 5.324 -0.792 7.308 1.00 65.21 N ATOM 395 CA TYR A 31 4.622 -1.181 6.091 1.00 12.51 C ATOM 396 C TYR A 31 5.478 -0.913 4.858 1.00 23.12 C ATOM 397 O TYR A 31 5.223 -1.453 3.781 1.00 63.50 O ATOM 398 CB TYR A 31 3.296 -0.428 5.979 1.00 14.21 C ATOM 399 CG TYR A 31 2.331 -0.727 7.105 1.00 33.42 C ATOM 400 CD1 TYR A 31 1.876 -2.022 7.330 1.00 44.13 C ATOM 401 CD2 TYR A 31 1.875 0.282 7.942 1.00 63.23 C ATOM 402 CE1 TYR A 31 0.995 -2.300 8.357 1.00 73.15 C ATOM 403 CE2 TYR A 31 0.994 0.013 8.973 1.00 20.34 C ATOM 404 CZ TYR A 31 0.558 -1.279 9.176 1.00 33.13 C ATOM 405 OH TYR A 31 -0.320 -1.553 10.200 1.00 52.13 O ATOM 0 H TYR A 31 5.564 0.198 7.358 1.00 65.21 H new ATOM 0 HA TYR A 31 4.421 -2.251 6.145 1.00 12.51 H new ATOM 0 HB2 TYR A 31 3.497 0.643 5.959 1.00 14.21 H new ATOM 0 HB3 TYR A 31 2.823 -0.681 5.030 1.00 14.21 H new ATOM 0 HD1 TYR A 31 2.217 -2.823 6.691 1.00 44.13 H new ATOM 0 HD2 TYR A 31 2.214 1.295 7.785 1.00 63.23 H new ATOM 0 HE1 TYR A 31 0.650 -3.311 8.518 1.00 73.15 H new ATOM 0 HE2 TYR A 31 0.650 0.810 9.615 1.00 20.34 H new ATOM 0 HH TYR A 31 -0.528 -0.726 10.683 1.00 52.13 H new ATOM 415 N CYS A 32 6.496 -0.074 5.024 1.00 11.15 N ATOM 416 CA CYS A 32 7.392 0.267 3.926 1.00 73.50 C ATOM 417 C CYS A 32 8.568 -0.704 3.861 1.00 65.43 C ATOM 418 O CYS A 32 9.172 -0.894 2.806 1.00 63.21 O ATOM 419 CB CYS A 32 7.907 1.699 4.087 1.00 12.21 C ATOM 420 SG CYS A 32 6.734 2.978 3.530 1.00 21.01 S ATOM 0 H CYS A 32 6.720 0.382 5.908 1.00 11.15 H new ATOM 0 HA CYS A 32 6.830 0.192 2.995 1.00 73.50 H new ATOM 0 HB2 CYS A 32 8.146 1.872 5.136 1.00 12.21 H new ATOM 0 HB3 CYS A 32 8.836 1.805 3.527 1.00 12.21 H new ATOM 425 N GLY A 33 8.888 -1.314 4.998 1.00 12.54 N ATOM 426 CA GLY A 33 9.989 -2.258 5.049 1.00 72.44 C ATOM 427 C GLY A 33 9.802 -3.421 4.095 1.00 64.15 C ATOM 428 O GLY A 33 8.696 -3.665 3.612 1.00 64.14 O ATOM 0 H GLY A 33 8.404 -1.171 5.885 1.00 12.54 H new ATOM 0 HA2 GLY A 33 10.918 -1.741 4.809 1.00 72.44 H new ATOM 0 HA3 GLY A 33 10.090 -2.639 6.065 1.00 72.44 H new ATOM 432 N ALA A 34 10.885 -4.138 3.819 1.00 23.04 N ATOM 433 CA ALA A 34 10.836 -5.282 2.917 1.00 42.02 C ATOM 434 C ALA A 34 10.282 -6.515 3.623 1.00 54.54 C ATOM 435 O ALA A 34 10.930 -7.085 4.499 1.00 21.02 O ATOM 436 CB ALA A 34 12.220 -5.571 2.354 1.00 53.33 C ATOM 0 H ALA A 34 11.809 -3.947 4.207 1.00 23.04 H new ATOM 0 HA ALA A 34 10.166 -5.035 2.094 1.00 42.02 H new ATOM 0 HB1 ALA A 34 12.168 -6.428 1.682 1.00 53.33 H new ATOM 0 HB2 ALA A 34 12.578 -4.700 1.805 1.00 53.33 H new ATOM 0 HB3 ALA A 34 12.906 -5.792 3.171 1.00 53.33 H new ATOM 442 N GLY A 35 9.076 -6.922 3.236 1.00 74.25 N ATOM 443 CA GLY A 35 8.455 -8.084 3.843 1.00 60.32 C ATOM 444 C GLY A 35 6.946 -8.079 3.694 1.00 43.23 C ATOM 445 O GLY A 35 6.307 -9.129 3.751 1.00 75.35 O ATOM 0 H GLY A 35 8.519 -6.467 2.513 1.00 74.25 H new ATOM 0 HA2 GLY A 35 8.859 -8.988 3.387 1.00 60.32 H new ATOM 0 HA3 GLY A 35 8.712 -8.118 4.902 1.00 60.32 H new ATOM 449 N SER A 36 6.376 -6.893 3.507 1.00 74.41 N ATOM 450 CA SER A 36 4.932 -6.755 3.355 1.00 61.13 C ATOM 451 C SER A 36 4.594 -5.726 2.281 1.00 42.12 C ATOM 452 O SER A 36 3.444 -5.305 2.148 1.00 61.54 O ATOM 453 CB SER A 36 4.295 -6.349 4.686 1.00 52.05 C ATOM 454 OG SER A 36 2.884 -6.459 4.631 1.00 74.13 O ATOM 0 H SER A 36 6.891 -6.014 3.457 1.00 74.41 H new ATOM 0 HA SER A 36 4.530 -7.720 3.047 1.00 61.13 H new ATOM 0 HB2 SER A 36 4.681 -6.981 5.485 1.00 52.05 H new ATOM 0 HB3 SER A 36 4.574 -5.323 4.928 1.00 52.05 H new ATOM 0 HG SER A 36 2.559 -6.079 3.788 1.00 74.13 H new ATOM 460 N CYS A 37 5.604 -5.324 1.517 1.00 74.00 N ATOM 461 CA CYS A 37 5.417 -4.344 0.453 1.00 3.34 C ATOM 462 C CYS A 37 5.065 -5.030 -0.863 1.00 53.11 C ATOM 463 O CYS A 37 5.672 -6.035 -1.232 1.00 1.24 O ATOM 464 CB CYS A 37 6.682 -3.501 0.280 1.00 21.14 C ATOM 465 SG CYS A 37 6.428 -1.964 -0.664 1.00 52.40 S ATOM 0 H CYS A 37 6.561 -5.662 1.615 1.00 74.00 H new ATOM 0 HA CYS A 37 4.590 -3.692 0.734 1.00 3.34 H new ATOM 0 HB2 CYS A 37 7.075 -3.249 1.265 1.00 21.14 H new ATOM 0 HB3 CYS A 37 7.440 -4.102 -0.222 1.00 21.14 H new ATOM 470 N GLN A 38 4.082 -4.479 -1.567 1.00 40.44 N ATOM 471 CA GLN A 38 3.649 -5.038 -2.842 1.00 53.54 C ATOM 472 C GLN A 38 3.564 -3.953 -3.911 1.00 11.24 C ATOM 473 O GLN A 38 4.084 -4.115 -5.015 1.00 42.34 O ATOM 474 CB GLN A 38 2.291 -5.726 -2.687 1.00 50.11 C ATOM 475 CG GLN A 38 1.694 -6.198 -4.003 1.00 25.15 C ATOM 476 CD GLN A 38 0.344 -5.571 -4.290 1.00 2.55 C ATOM 477 OE1 GLN A 38 0.198 -4.784 -5.224 1.00 71.20 O ATOM 478 NE2 GLN A 38 -0.653 -5.919 -3.484 1.00 32.05 N ATOM 0 H GLN A 38 3.570 -3.646 -1.276 1.00 40.44 H new ATOM 0 HA GLN A 38 4.388 -5.775 -3.156 1.00 53.54 H new ATOM 0 HB2 GLN A 38 2.400 -6.581 -2.020 1.00 50.11 H new ATOM 0 HB3 GLN A 38 1.596 -5.036 -2.209 1.00 50.11 H new ATOM 0 HG2 GLN A 38 2.381 -5.960 -4.815 1.00 25.15 H new ATOM 0 HG3 GLN A 38 1.589 -7.283 -3.982 1.00 25.15 H new ATOM 0 HE21 GLN A 38 -0.487 -6.576 -2.721 1.00 32.05 H new ATOM 0 HE22 GLN A 38 -1.585 -5.530 -3.628 1.00 32.05 H new ATOM 487 N SER A 39 2.904 -2.850 -3.575 1.00 72.22 N ATOM 488 CA SER A 39 2.748 -1.740 -4.509 1.00 44.13 C ATOM 489 C SER A 39 3.237 -0.435 -3.888 1.00 43.21 C ATOM 490 O SER A 39 3.320 -0.310 -2.666 1.00 51.43 O ATOM 491 CB SER A 39 1.283 -1.601 -4.928 1.00 43.41 C ATOM 492 OG SER A 39 1.019 -0.305 -5.435 1.00 13.11 O ATOM 0 H SER A 39 2.469 -2.700 -2.665 1.00 72.22 H new ATOM 0 HA SER A 39 3.353 -1.951 -5.391 1.00 44.13 H new ATOM 0 HB2 SER A 39 1.046 -2.347 -5.687 1.00 43.41 H new ATOM 0 HB3 SER A 39 0.637 -1.799 -4.073 1.00 43.41 H new ATOM 0 HG SER A 39 0.077 -0.242 -5.697 1.00 13.11 H new ATOM 498 N GLN A 40 3.560 0.533 -4.739 1.00 24.12 N ATOM 499 CA GLN A 40 4.042 1.829 -4.274 1.00 22.20 C ATOM 500 C GLN A 40 5.202 1.661 -3.299 1.00 32.14 C ATOM 501 O GLN A 40 5.243 2.302 -2.249 1.00 31.10 O ATOM 502 CB GLN A 40 2.909 2.609 -3.606 1.00 11.42 C ATOM 503 CG GLN A 40 1.764 2.945 -4.548 1.00 14.32 C ATOM 504 CD GLN A 40 2.213 3.758 -5.746 1.00 52.41 C ATOM 505 OE1 GLN A 40 3.257 4.410 -5.711 1.00 74.04 O ATOM 506 NE2 GLN A 40 1.425 3.723 -6.815 1.00 23.13 N ATOM 0 H GLN A 40 3.497 0.445 -5.753 1.00 24.12 H new ATOM 0 HA GLN A 40 4.397 2.387 -5.140 1.00 22.20 H new ATOM 0 HB2 GLN A 40 2.522 2.027 -2.770 1.00 11.42 H new ATOM 0 HB3 GLN A 40 3.311 3.534 -3.191 1.00 11.42 H new ATOM 0 HG2 GLN A 40 1.300 2.021 -4.894 1.00 14.32 H new ATOM 0 HG3 GLN A 40 1.001 3.500 -4.003 1.00 14.32 H new ATOM 0 HE21 GLN A 40 0.569 3.169 -6.800 1.00 23.13 H new ATOM 0 HE22 GLN A 40 1.676 4.250 -7.651 1.00 23.13 H new ATOM 515 N CYS A 41 6.144 0.792 -3.653 1.00 44.32 N ATOM 516 CA CYS A 41 7.305 0.537 -2.809 1.00 65.41 C ATOM 517 C CYS A 41 8.352 1.637 -2.977 1.00 13.54 C ATOM 518 O CYS A 41 9.448 1.392 -3.480 1.00 3.03 O ATOM 519 CB CYS A 41 7.920 -0.823 -3.148 1.00 52.25 C ATOM 520 SG CYS A 41 6.946 -2.245 -2.562 1.00 54.40 S ATOM 0 H CYS A 41 6.125 0.253 -4.519 1.00 44.32 H new ATOM 0 HA CYS A 41 6.973 0.530 -1.771 1.00 65.41 H new ATOM 0 HB2 CYS A 41 8.038 -0.897 -4.229 1.00 52.25 H new ATOM 0 HB3 CYS A 41 8.919 -0.877 -2.714 1.00 52.25 H new ATOM 525 N ARG A 42 8.003 2.846 -2.552 1.00 3.11 N ATOM 526 CA ARG A 42 8.910 3.983 -2.655 1.00 61.32 C ATOM 527 C ARG A 42 8.427 5.145 -1.794 1.00 1.10 C ATOM 528 O ARG A 42 8.731 6.305 -2.070 1.00 1.11 O ATOM 529 CB ARG A 42 9.035 4.432 -4.112 1.00 13.03 C ATOM 530 CG ARG A 42 10.247 5.309 -4.377 1.00 74.54 C ATOM 531 CD ARG A 42 10.742 5.158 -5.808 1.00 20.35 C ATOM 532 NE ARG A 42 9.799 5.712 -6.775 1.00 63.20 N ATOM 533 CZ ARG A 42 9.840 5.447 -8.076 1.00 12.14 C ATOM 534 NH1 ARG A 42 10.772 4.639 -8.562 1.00 21.53 N ATOM 535 NH2 ARG A 42 8.947 5.990 -8.894 1.00 10.33 N ATOM 0 H ARG A 42 7.099 3.064 -2.133 1.00 3.11 H new ATOM 0 HA ARG A 42 9.889 3.668 -2.293 1.00 61.32 H new ATOM 0 HB2 ARG A 42 9.088 3.551 -4.752 1.00 13.03 H new ATOM 0 HB3 ARG A 42 8.134 4.977 -4.394 1.00 13.03 H new ATOM 0 HG2 ARG A 42 9.992 6.352 -4.187 1.00 74.54 H new ATOM 0 HG3 ARG A 42 11.047 5.046 -3.685 1.00 74.54 H new ATOM 0 HD2 ARG A 42 11.705 5.658 -5.913 1.00 20.35 H new ATOM 0 HD3 ARG A 42 10.906 4.103 -6.025 1.00 20.35 H new ATOM 0 HE ARG A 42 9.069 6.337 -6.433 1.00 63.20 H new ATOM 0 HH11 ARG A 42 11.460 4.219 -7.937 1.00 21.53 H new ATOM 0 HH12 ARG A 42 10.801 4.437 -9.561 1.00 21.53 H new ATOM 0 HH21 ARG A 42 8.228 6.612 -8.524 1.00 10.33 H new ATOM 0 HH22 ARG A 42 8.980 5.786 -9.893 1.00 10.33 H new ATOM 549 N GLY A 43 7.671 4.825 -0.748 1.00 51.54 N ATOM 550 CA GLY A 43 7.156 5.854 0.138 1.00 20.03 C ATOM 551 C GLY A 43 8.240 6.475 0.996 1.00 1.43 C ATOM 552 O GLY A 43 9.407 6.090 0.912 1.00 12.45 O ATOM 0 H GLY A 43 7.406 3.872 -0.498 1.00 51.54 H new ATOM 0 HA2 GLY A 43 6.675 6.632 -0.455 1.00 20.03 H new ATOM 0 HA3 GLY A 43 6.389 5.424 0.782 1.00 20.03 H new ATOM 556 N CYS A 44 7.856 7.441 1.823 1.00 4.43 N ATOM 557 CA CYS A 44 8.804 8.120 2.700 1.00 34.32 C ATOM 558 C CYS A 44 8.831 7.468 4.079 1.00 3.01 C ATOM 559 O CYS A 44 8.164 6.461 4.314 1.00 50.32 O ATOM 560 CB CYS A 44 8.441 9.600 2.830 1.00 51.50 C ATOM 561 SG CYS A 44 8.079 10.419 1.243 1.00 72.11 S ATOM 0 H CYS A 44 6.895 7.772 1.905 1.00 4.43 H new ATOM 0 HA CYS A 44 9.796 8.034 2.257 1.00 34.32 H new ATOM 0 HB2 CYS A 44 7.572 9.694 3.482 1.00 51.50 H new ATOM 0 HB3 CYS A 44 9.263 10.123 3.317 1.00 51.50 H new