USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 182 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 26 HIS : no HE2:sc= -3.93 K(o=-3.8,f=-11!) USER MOD Set 1.2: A 28 TYR OH : rot 10:sc= 0.154 USER MOD Single : A 5 ASN : amide:sc= -0.0223 X(o=-0.022,f=-0.32) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.897 K(o=-0.9,f=-2.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.119 F(o=-1.2,f=-0.12) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 10:sc= 0.134 USER MOD Single : A 22 ASN : amide:sc= -0.0571 X(o=-0.057,f=-0.46) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.3) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N ASN A 5 7.421 6.418 -4.827 1.00 71.10 N ATOM 53 CA ASN A 5 8.482 6.445 -3.827 1.00 43.02 C ATOM 54 C ASN A 5 8.110 7.359 -2.664 1.00 4.32 C ATOM 55 O ASN A 5 7.935 8.566 -2.839 1.00 65.50 O ATOM 56 CB ASN A 5 9.795 6.913 -4.459 1.00 53.21 C ATOM 57 CG ASN A 5 9.962 6.415 -5.882 1.00 33.35 C ATOM 58 OD1 ASN A 5 9.629 5.271 -6.193 1.00 41.24 O ATOM 59 ND2 ASN A 5 10.480 7.273 -6.752 1.00 54.32 N ATOM 0 HA ASN A 5 8.612 5.433 -3.443 1.00 43.02 H new ATOM 0 HB2 ASN A 5 9.830 8.002 -4.452 1.00 53.21 H new ATOM 0 HB3 ASN A 5 10.631 6.563 -3.854 1.00 53.21 H new ATOM 0 HD21 ASN A 5 10.617 6.994 -7.724 1.00 54.32 H new ATOM 0 HD22 ASN A 5 10.741 8.211 -6.449 1.00 54.32 H new ATOM 66 N CYS A 6 7.992 6.777 -1.475 1.00 72.13 N ATOM 67 CA CYS A 6 7.641 7.537 -0.282 1.00 42.40 C ATOM 68 C CYS A 6 8.574 8.732 -0.105 1.00 53.30 C ATOM 69 O CYS A 6 8.193 9.750 0.474 1.00 75.23 O ATOM 70 CB CYS A 6 7.703 6.641 0.956 1.00 33.31 C ATOM 71 SG CYS A 6 6.074 6.080 1.549 1.00 22.34 S ATOM 0 H CYS A 6 8.135 5.780 -1.312 1.00 72.13 H new ATOM 0 HA CYS A 6 6.623 7.907 -0.404 1.00 42.40 H new ATOM 0 HB2 CYS A 6 8.316 5.768 0.730 1.00 33.31 H new ATOM 0 HB3 CYS A 6 8.203 7.182 1.759 1.00 33.31 H new ATOM 76 N ARG A 7 9.797 8.601 -0.608 1.00 31.33 N ATOM 77 CA ARG A 7 10.784 9.668 -0.505 1.00 3.44 C ATOM 78 C ARG A 7 10.264 10.953 -1.142 1.00 50.41 C ATOM 79 O ARG A 7 9.978 11.931 -0.450 1.00 73.05 O ATOM 80 CB ARG A 7 12.094 9.248 -1.175 1.00 35.22 C ATOM 81 CG ARG A 7 13.276 9.196 -0.222 1.00 23.44 C ATOM 82 CD ARG A 7 14.598 9.182 -0.974 1.00 12.21 C ATOM 83 NE ARG A 7 14.788 10.393 -1.768 1.00 72.13 N ATOM 84 CZ ARG A 7 15.955 10.753 -2.291 1.00 14.42 C ATOM 85 NH1 ARG A 7 17.029 10.000 -2.104 1.00 65.02 N ATOM 86 NH2 ARG A 7 16.048 11.870 -3.002 1.00 72.32 N ATOM 0 H ARG A 7 10.128 7.766 -1.091 1.00 31.33 H new ATOM 0 HA ARG A 7 10.969 9.856 0.553 1.00 3.44 H new ATOM 0 HB2 ARG A 7 11.961 8.266 -1.630 1.00 35.22 H new ATOM 0 HB3 ARG A 7 12.319 9.945 -1.982 1.00 35.22 H new ATOM 0 HG2 ARG A 7 13.245 10.057 0.445 1.00 23.44 H new ATOM 0 HG3 ARG A 7 13.202 8.306 0.403 1.00 23.44 H new ATOM 0 HD2 ARG A 7 15.418 9.082 -0.263 1.00 12.21 H new ATOM 0 HD3 ARG A 7 14.634 8.310 -1.628 1.00 12.21 H new ATOM 0 HE ARG A 7 13.981 10.995 -1.930 1.00 72.13 H new ATOM 0 HH11 ARG A 7 16.961 9.142 -1.557 1.00 65.02 H new ATOM 0 HH12 ARG A 7 17.924 10.279 -2.507 1.00 65.02 H new ATOM 0 HH21 ARG A 7 15.223 12.452 -3.147 1.00 72.32 H new ATOM 0 HH22 ARG A 7 16.944 12.146 -3.403 1.00 72.32 H new ATOM 100 N LYS A 8 10.144 10.945 -2.465 1.00 64.13 N ATOM 101 CA LYS A 8 9.658 12.108 -3.198 1.00 2.24 C ATOM 102 C LYS A 8 8.177 12.345 -2.921 1.00 51.12 C ATOM 103 O LYS A 8 7.713 13.486 -2.905 1.00 23.45 O ATOM 104 CB LYS A 8 9.884 11.922 -4.700 1.00 2.13 C ATOM 105 CG LYS A 8 10.300 13.196 -5.415 1.00 25.13 C ATOM 106 CD LYS A 8 11.070 12.894 -6.690 1.00 21.25 C ATOM 107 CE LYS A 8 12.546 13.232 -6.543 1.00 72.21 C ATOM 108 NZ LYS A 8 13.406 12.320 -7.347 1.00 21.35 N ATOM 0 H LYS A 8 10.377 10.144 -3.053 1.00 64.13 H new ATOM 0 HA LYS A 8 10.217 12.980 -2.859 1.00 2.24 H new ATOM 0 HB2 LYS A 8 10.651 11.163 -4.852 1.00 2.13 H new ATOM 0 HB3 LYS A 8 8.967 11.544 -5.153 1.00 2.13 H new ATOM 0 HG2 LYS A 8 9.415 13.786 -5.654 1.00 25.13 H new ATOM 0 HG3 LYS A 8 10.917 13.802 -4.751 1.00 25.13 H new ATOM 0 HD2 LYS A 8 10.960 11.839 -6.941 1.00 21.25 H new ATOM 0 HD3 LYS A 8 10.646 13.464 -7.516 1.00 21.25 H new ATOM 0 HE2 LYS A 8 12.716 14.262 -6.857 1.00 72.21 H new ATOM 0 HE3 LYS A 8 12.831 13.168 -5.493 1.00 72.21 H new ATOM 0 HZ1 LYS A 8 14.404 12.583 -7.220 1.00 21.35 H new ATOM 0 HZ2 LYS A 8 13.263 11.340 -7.031 1.00 21.35 H new ATOM 0 HZ3 LYS A 8 13.152 12.400 -8.352 1.00 21.35 H new ATOM 122 N TYR A 9 7.440 11.262 -2.704 1.00 31.33 N ATOM 123 CA TYR A 9 6.011 11.352 -2.429 1.00 31.03 C ATOM 124 C TYR A 9 5.748 12.188 -1.180 1.00 41.21 C ATOM 125 O TYR A 9 4.788 12.957 -1.124 1.00 1.41 O ATOM 126 CB TYR A 9 5.414 9.954 -2.255 1.00 3.21 C ATOM 127 CG TYR A 9 4.034 9.957 -1.638 1.00 52.53 C ATOM 128 CD1 TYR A 9 2.926 10.371 -2.369 1.00 5.54 C ATOM 129 CD2 TYR A 9 3.837 9.548 -0.325 1.00 74.35 C ATOM 130 CE1 TYR A 9 1.663 10.377 -1.809 1.00 62.13 C ATOM 131 CE2 TYR A 9 2.577 9.548 0.241 1.00 11.44 C ATOM 132 CZ TYR A 9 1.494 9.964 -0.504 1.00 75.03 C ATOM 133 OH TYR A 9 0.237 9.967 0.057 1.00 3.53 O ATOM 0 H TYR A 9 7.808 10.311 -2.713 1.00 31.33 H new ATOM 0 HA TYR A 9 5.534 11.840 -3.279 1.00 31.03 H new ATOM 0 HB2 TYR A 9 5.367 9.465 -3.228 1.00 3.21 H new ATOM 0 HB3 TYR A 9 6.080 9.359 -1.631 1.00 3.21 H new ATOM 0 HD1 TYR A 9 3.055 10.693 -3.392 1.00 5.54 H new ATOM 0 HD2 TYR A 9 4.683 9.225 0.263 1.00 74.35 H new ATOM 0 HE1 TYR A 9 0.813 10.703 -2.390 1.00 62.13 H new ATOM 0 HE2 TYR A 9 2.441 9.224 1.262 1.00 11.44 H new ATOM 0 HH TYR A 9 0.291 9.647 0.982 1.00 3.53 H new ATOM 143 N CYS A 10 6.609 12.032 -0.180 1.00 12.42 N ATOM 144 CA CYS A 10 6.472 12.772 1.069 1.00 24.23 C ATOM 145 C CYS A 10 7.259 14.078 1.017 1.00 53.55 C ATOM 146 O CYS A 10 6.810 15.105 1.527 1.00 62.41 O ATOM 147 CB CYS A 10 6.955 11.921 2.245 1.00 30.54 C ATOM 148 SG CYS A 10 6.013 12.175 3.784 1.00 51.54 S ATOM 0 H CYS A 10 7.409 11.400 -0.210 1.00 12.42 H new ATOM 0 HA CYS A 10 5.417 13.009 1.208 1.00 24.23 H new ATOM 0 HB2 CYS A 10 6.897 10.869 1.966 1.00 30.54 H new ATOM 0 HB3 CYS A 10 8.005 12.144 2.434 1.00 30.54 H new ATOM 153 N GLN A 11 8.433 14.031 0.396 1.00 50.43 N ATOM 154 CA GLN A 11 9.282 15.211 0.277 1.00 55.22 C ATOM 155 C GLN A 11 8.543 16.344 -0.429 1.00 64.45 C ATOM 156 O GLN A 11 8.883 17.516 -0.266 1.00 72.22 O ATOM 157 CB GLN A 11 10.563 14.869 -0.485 1.00 22.13 C ATOM 158 CG GLN A 11 11.613 14.178 0.371 1.00 40.24 C ATOM 159 CD GLN A 11 12.540 13.296 -0.442 1.00 44.53 C ATOM 160 OE1 GLN A 11 12.459 13.256 -1.670 1.00 42.24 O ATOM 161 NE2 GLN A 11 13.429 12.584 0.240 1.00 61.21 N ATOM 0 H GLN A 11 8.818 13.189 -0.032 1.00 50.43 H new ATOM 0 HA GLN A 11 9.543 15.543 1.282 1.00 55.22 H new ATOM 0 HB2 GLN A 11 10.313 14.226 -1.329 1.00 22.13 H new ATOM 0 HB3 GLN A 11 10.987 15.785 -0.897 1.00 22.13 H new ATOM 0 HG2 GLN A 11 12.201 14.931 0.896 1.00 40.24 H new ATOM 0 HG3 GLN A 11 11.117 13.574 1.131 1.00 40.24 H new ATOM 0 HE21 GLN A 11 13.461 12.648 1.258 1.00 61.21 H new ATOM 0 HE22 GLN A 11 14.080 11.973 -0.254 1.00 61.21 H new ATOM 170 N ASP A 12 7.533 15.986 -1.215 1.00 24.35 N ATOM 171 CA ASP A 12 6.746 16.972 -1.946 1.00 4.04 C ATOM 172 C ASP A 12 5.732 17.647 -1.027 1.00 44.13 C ATOM 173 O ASP A 12 5.283 18.762 -1.294 1.00 33.23 O ATOM 174 CB ASP A 12 6.027 16.311 -3.122 1.00 53.12 C ATOM 175 CG ASP A 12 5.555 17.319 -4.152 1.00 34.30 C ATOM 176 OD1 ASP A 12 6.412 17.907 -4.844 1.00 23.40 O ATOM 177 OD2 ASP A 12 4.327 17.519 -4.266 1.00 65.25 O ATOM 0 H ASP A 12 7.240 15.020 -1.362 1.00 24.35 H new ATOM 0 HA ASP A 12 7.426 17.733 -2.328 1.00 4.04 H new ATOM 0 HB2 ASP A 12 6.697 15.596 -3.598 1.00 53.12 H new ATOM 0 HB3 ASP A 12 5.171 15.747 -2.751 1.00 53.12 H new ATOM 182 N LYS A 13 5.375 16.964 0.055 1.00 63.11 N ATOM 183 CA LYS A 13 4.415 17.496 1.014 1.00 54.21 C ATOM 184 C LYS A 13 5.113 17.938 2.296 1.00 42.33 C ATOM 185 O LYS A 13 4.467 18.373 3.248 1.00 41.20 O ATOM 186 CB LYS A 13 3.350 16.445 1.337 1.00 11.41 C ATOM 187 CG LYS A 13 3.924 15.073 1.646 1.00 14.43 C ATOM 188 CD LYS A 13 2.827 14.064 1.941 1.00 71.21 C ATOM 189 CE LYS A 13 2.657 13.846 3.437 1.00 70.14 C ATOM 190 NZ LYS A 13 1.518 14.632 3.986 1.00 51.32 N ATOM 0 H LYS A 13 5.737 16.040 0.290 1.00 63.11 H new ATOM 0 HA LYS A 13 3.935 18.365 0.565 1.00 54.21 H new ATOM 0 HB2 LYS A 13 2.763 16.785 2.190 1.00 11.41 H new ATOM 0 HB3 LYS A 13 2.666 16.362 0.493 1.00 11.41 H new ATOM 0 HG2 LYS A 13 4.520 14.728 0.801 1.00 14.43 H new ATOM 0 HG3 LYS A 13 4.595 15.143 2.502 1.00 14.43 H new ATOM 0 HD2 LYS A 13 1.887 14.412 1.514 1.00 71.21 H new ATOM 0 HD3 LYS A 13 3.064 13.116 1.459 1.00 71.21 H new ATOM 0 HE2 LYS A 13 2.495 12.786 3.633 1.00 70.14 H new ATOM 0 HE3 LYS A 13 3.575 14.129 3.952 1.00 70.14 H new ATOM 0 HZ1 LYS A 13 1.435 14.456 5.008 1.00 51.32 H new ATOM 0 HZ2 LYS A 13 1.684 15.645 3.821 1.00 51.32 H new ATOM 0 HZ3 LYS A 13 0.638 14.344 3.513 1.00 51.32 H new ATOM 204 N GLY A 14 6.438 17.825 2.312 1.00 50.11 N ATOM 205 CA GLY A 14 7.202 18.219 3.481 1.00 31.43 C ATOM 206 C GLY A 14 7.775 17.029 4.227 1.00 54.43 C ATOM 207 O GLY A 14 7.100 16.429 5.063 1.00 61.14 O ATOM 0 H GLY A 14 6.996 17.468 1.536 1.00 50.11 H new ATOM 0 HA2 GLY A 14 8.015 18.878 3.175 1.00 31.43 H new ATOM 0 HA3 GLY A 14 6.563 18.792 4.153 1.00 31.43 H new ATOM 211 N ALA A 15 9.022 16.687 3.923 1.00 43.45 N ATOM 212 CA ALA A 15 9.685 15.562 4.570 1.00 5.40 C ATOM 213 C ALA A 15 11.121 15.414 4.077 1.00 31.42 C ATOM 214 O ALA A 15 11.434 15.754 2.936 1.00 33.41 O ATOM 215 CB ALA A 15 8.906 14.279 4.326 1.00 31.33 C ATOM 0 H ALA A 15 9.594 17.173 3.232 1.00 43.45 H new ATOM 0 HA ALA A 15 9.715 15.757 5.642 1.00 5.40 H new ATOM 0 HB1 ALA A 15 9.413 13.447 4.815 1.00 31.33 H new ATOM 0 HB2 ALA A 15 7.900 14.381 4.733 1.00 31.33 H new ATOM 0 HB3 ALA A 15 8.846 14.088 3.255 1.00 31.33 H new ATOM 221 N ARG A 16 11.990 14.904 4.945 1.00 54.44 N ATOM 222 CA ARG A 16 13.393 14.713 4.597 1.00 35.35 C ATOM 223 C ARG A 16 13.581 13.439 3.778 1.00 11.14 C ATOM 224 O ARG A 16 14.217 13.455 2.726 1.00 51.05 O ATOM 225 CB ARG A 16 14.249 14.649 5.863 1.00 1.04 C ATOM 226 CG ARG A 16 14.368 15.981 6.586 1.00 60.01 C ATOM 227 CD ARG A 16 14.991 17.044 5.695 1.00 0.30 C ATOM 228 NE ARG A 16 16.195 17.619 6.289 1.00 51.40 N ATOM 229 CZ ARG A 16 17.049 18.387 5.621 1.00 21.14 C ATOM 230 NH1 ARG A 16 16.833 18.670 4.344 1.00 14.24 N ATOM 231 NH2 ARG A 16 18.123 18.873 6.231 1.00 15.23 N ATOM 0 H ARG A 16 11.747 14.616 5.893 1.00 54.44 H new ATOM 0 HA ARG A 16 13.711 15.563 3.993 1.00 35.35 H new ATOM 0 HB2 ARG A 16 13.821 13.913 6.544 1.00 1.04 H new ATOM 0 HB3 ARG A 16 15.247 14.298 5.599 1.00 1.04 H new ATOM 0 HG2 ARG A 16 13.381 16.310 6.911 1.00 60.01 H new ATOM 0 HG3 ARG A 16 14.974 15.856 7.484 1.00 60.01 H new ATOM 0 HD2 ARG A 16 15.237 16.607 4.727 1.00 0.30 H new ATOM 0 HD3 ARG A 16 14.264 17.835 5.512 1.00 0.30 H new ATOM 0 HE ARG A 16 16.391 17.420 7.270 1.00 51.40 H new ATOM 0 HH11 ARG A 16 16.009 18.298 3.871 1.00 14.24 H new ATOM 0 HH12 ARG A 16 17.491 19.260 3.834 1.00 14.24 H new ATOM 0 HH21 ARG A 16 18.293 18.657 7.213 1.00 15.23 H new ATOM 0 HH22 ARG A 16 18.778 19.462 5.718 1.00 15.23 H new ATOM 245 N ASN A 17 13.023 12.337 4.270 1.00 5.55 N ATOM 246 CA ASN A 17 13.131 11.055 3.585 1.00 70.22 C ATOM 247 C ASN A 17 11.803 10.305 3.622 1.00 53.10 C ATOM 248 O ASN A 17 10.860 10.724 4.293 1.00 63.50 O ATOM 249 CB ASN A 17 14.229 10.202 4.224 1.00 71.23 C ATOM 250 CG ASN A 17 14.872 9.251 3.233 1.00 31.51 C ATOM 251 OD1 ASN A 17 14.372 8.021 3.183 1.00 22.22 O flip ATOM 252 ND2 ASN A 17 15.807 9.617 2.521 1.00 13.42 N flip ATOM 0 H ASN A 17 12.492 12.307 5.140 1.00 5.55 H new ATOM 0 HA ASN A 17 13.390 11.248 2.544 1.00 70.22 H new ATOM 0 HB2 ASN A 17 14.993 10.855 4.646 1.00 71.23 H new ATOM 0 HB3 ASN A 17 13.807 9.630 5.050 1.00 71.23 H new ATOM 0 HD21 ASN A 17 16.159 10.572 2.593 1.00 13.42 H new ATOM 0 HD22 ASN A 17 16.229 8.966 1.859 1.00 13.42 H new ATOM 259 N GLY A 18 11.736 9.193 2.896 1.00 42.22 N ATOM 260 CA GLY A 18 10.520 8.402 2.860 1.00 51.42 C ATOM 261 C GLY A 18 10.734 7.038 2.235 1.00 32.11 C ATOM 262 O GLY A 18 11.482 6.900 1.267 1.00 20.00 O ATOM 0 H GLY A 18 12.503 8.826 2.332 1.00 42.22 H new ATOM 0 HA2 GLY A 18 10.141 8.278 3.874 1.00 51.42 H new ATOM 0 HA3 GLY A 18 9.757 8.940 2.298 1.00 51.42 H new ATOM 266 N LYS A 19 10.077 6.025 2.790 1.00 12.32 N ATOM 267 CA LYS A 19 10.198 4.664 2.283 1.00 60.24 C ATOM 268 C LYS A 19 8.934 3.861 2.572 1.00 70.41 C ATOM 269 O LYS A 19 8.015 4.346 3.232 1.00 1.33 O ATOM 270 CB LYS A 19 11.410 3.970 2.909 1.00 42.34 C ATOM 271 CG LYS A 19 12.063 4.773 4.021 1.00 60.14 C ATOM 272 CD LYS A 19 13.305 4.079 4.553 1.00 5.24 C ATOM 273 CE LYS A 19 12.949 2.847 5.371 1.00 73.15 C ATOM 274 NZ LYS A 19 14.050 1.845 5.373 1.00 5.13 N ATOM 0 H LYS A 19 9.454 6.122 3.592 1.00 12.32 H new ATOM 0 HA LYS A 19 10.335 4.717 1.203 1.00 60.24 H new ATOM 0 HB2 LYS A 19 11.100 3.003 3.304 1.00 42.34 H new ATOM 0 HB3 LYS A 19 12.148 3.775 2.131 1.00 42.34 H new ATOM 0 HG2 LYS A 19 12.329 5.762 3.649 1.00 60.14 H new ATOM 0 HG3 LYS A 19 11.350 4.919 4.833 1.00 60.14 H new ATOM 0 HD2 LYS A 19 13.947 3.791 3.720 1.00 5.24 H new ATOM 0 HD3 LYS A 19 13.875 4.774 5.169 1.00 5.24 H new ATOM 0 HE2 LYS A 19 12.726 3.144 6.396 1.00 73.15 H new ATOM 0 HE3 LYS A 19 12.045 2.392 4.967 1.00 73.15 H new ATOM 0 HZ1 LYS A 19 13.768 1.021 5.941 1.00 5.13 H new ATOM 0 HZ2 LYS A 19 14.246 1.543 4.397 1.00 5.13 H new ATOM 0 HZ3 LYS A 19 14.906 2.271 5.782 1.00 5.13 H new ATOM 288 N CYS A 20 8.894 2.629 2.075 1.00 64.11 N ATOM 289 CA CYS A 20 7.744 1.757 2.281 1.00 51.44 C ATOM 290 C CYS A 20 7.919 0.914 3.540 1.00 14.14 C ATOM 291 O CYS A 20 9.027 0.484 3.863 1.00 15.30 O ATOM 292 CB CYS A 20 7.544 0.847 1.068 1.00 63.44 C ATOM 293 SG CYS A 20 6.113 1.291 0.032 1.00 71.50 S ATOM 0 H CYS A 20 9.646 2.212 1.526 1.00 64.11 H new ATOM 0 HA CYS A 20 6.861 2.385 2.405 1.00 51.44 H new ATOM 0 HB2 CYS A 20 8.445 0.874 0.455 1.00 63.44 H new ATOM 0 HB3 CYS A 20 7.424 -0.180 1.414 1.00 63.44 H new ATOM 0 HG CYS A 20 5.644 2.443 0.410 1.00 71.50 H new ATOM 298 N ILE A 21 6.818 0.682 4.247 1.00 31.23 N ATOM 299 CA ILE A 21 6.849 -0.111 5.470 1.00 1.22 C ATOM 300 C ILE A 21 5.754 -1.172 5.466 1.00 52.31 C ATOM 301 O ILE A 21 4.764 -1.053 4.745 1.00 31.32 O ATOM 302 CB ILE A 21 6.685 0.775 6.719 1.00 22.05 C ATOM 303 CG1 ILE A 21 7.043 -0.014 7.981 1.00 14.40 C ATOM 304 CG2 ILE A 21 5.263 1.309 6.807 1.00 4.22 C ATOM 305 CD1 ILE A 21 7.704 0.826 9.051 1.00 22.03 C ATOM 0 H ILE A 21 5.894 1.032 3.994 1.00 31.23 H new ATOM 0 HA ILE A 21 7.823 -0.599 5.505 1.00 1.22 H new ATOM 0 HB ILE A 21 7.366 1.622 6.637 1.00 22.05 H new ATOM 0 HG12 ILE A 21 6.137 -0.461 8.390 1.00 14.40 H new ATOM 0 HG13 ILE A 21 7.709 -0.834 7.711 1.00 14.40 H new ATOM 0 HG21 ILE A 21 5.163 1.933 7.695 1.00 4.22 H new ATOM 0 HG22 ILE A 21 5.041 1.902 5.920 1.00 4.22 H new ATOM 0 HG23 ILE A 21 4.564 0.475 6.870 1.00 4.22 H new ATOM 0 HD11 ILE A 21 7.930 0.202 9.916 1.00 22.03 H new ATOM 0 HD12 ILE A 21 8.628 1.252 8.660 1.00 22.03 H new ATOM 0 HD13 ILE A 21 7.031 1.630 9.349 1.00 22.03 H new ATOM 317 N ASN A 22 5.938 -2.208 6.277 1.00 22.13 N ATOM 318 CA ASN A 22 4.965 -3.290 6.368 1.00 32.32 C ATOM 319 C ASN A 22 3.540 -2.745 6.337 1.00 3.31 C ATOM 320 O ASN A 22 2.764 -3.059 5.435 1.00 33.45 O ATOM 321 CB ASN A 22 5.186 -4.097 7.649 1.00 1.03 C ATOM 322 CG ASN A 22 6.578 -4.695 7.723 1.00 52.11 C ATOM 323 OD1 ASN A 22 7.142 -5.110 6.710 1.00 14.42 O ATOM 324 ND2 ASN A 22 7.138 -4.742 8.926 1.00 64.02 N ATOM 0 H ASN A 22 6.752 -2.321 6.881 1.00 22.13 H new ATOM 0 HA ASN A 22 5.104 -3.943 5.506 1.00 32.32 H new ATOM 0 HB2 ASN A 22 5.024 -3.453 8.513 1.00 1.03 H new ATOM 0 HB3 ASN A 22 4.447 -4.896 7.704 1.00 1.03 H new ATOM 0 HD21 ASN A 22 8.073 -5.134 9.038 1.00 64.02 H new ATOM 0 HD22 ASN A 22 6.633 -4.386 9.738 1.00 64.02 H new ATOM 331 N SER A 23 3.205 -1.925 7.328 1.00 13.20 N ATOM 332 CA SER A 23 1.873 -1.338 7.416 1.00 11.54 C ATOM 333 C SER A 23 1.472 -0.698 6.091 1.00 44.54 C ATOM 334 O SER A 23 0.338 -0.842 5.637 1.00 11.43 O ATOM 335 CB SER A 23 1.826 -0.294 8.534 1.00 32.13 C ATOM 336 OG SER A 23 0.509 0.195 8.720 1.00 32.34 O ATOM 0 H SER A 23 3.837 -1.652 8.081 1.00 13.20 H new ATOM 0 HA SER A 23 1.166 -2.136 7.643 1.00 11.54 H new ATOM 0 HB2 SER A 23 2.188 -0.735 9.463 1.00 32.13 H new ATOM 0 HB3 SER A 23 2.494 0.533 8.292 1.00 32.13 H new ATOM 0 HG SER A 23 0.505 0.859 9.441 1.00 32.34 H new ATOM 342 N ASN A 24 2.413 0.010 5.474 1.00 5.23 N ATOM 343 CA ASN A 24 2.160 0.674 4.200 1.00 33.45 C ATOM 344 C ASN A 24 3.341 1.552 3.800 1.00 51.21 C ATOM 345 O ASN A 24 4.148 1.177 2.949 1.00 72.51 O ATOM 346 CB ASN A 24 0.887 1.519 4.286 1.00 22.35 C ATOM 347 CG ASN A 24 -0.274 0.894 3.537 1.00 22.43 C ATOM 348 OD1 ASN A 24 -1.331 0.636 4.112 1.00 33.43 O ATOM 349 ND2 ASN A 24 -0.081 0.647 2.247 1.00 63.22 N ATOM 0 H ASN A 24 3.358 0.139 5.836 1.00 5.23 H new ATOM 0 HA ASN A 24 2.028 -0.094 3.438 1.00 33.45 H new ATOM 0 HB2 ASN A 24 0.612 1.651 5.332 1.00 22.35 H new ATOM 0 HB3 ASN A 24 1.085 2.511 3.881 1.00 22.35 H new ATOM 0 HD21 ASN A 24 -0.826 0.227 1.691 1.00 63.22 H new ATOM 0 HD22 ASN A 24 0.812 0.878 1.812 1.00 63.22 H new ATOM 356 N CYS A 25 3.437 2.724 4.419 1.00 33.23 N ATOM 357 CA CYS A 25 4.519 3.657 4.129 1.00 75.12 C ATOM 358 C CYS A 25 4.877 4.476 5.365 1.00 12.32 C ATOM 359 O CYS A 25 4.116 4.526 6.332 1.00 23.25 O ATOM 360 CB CYS A 25 4.122 4.590 2.983 1.00 73.53 C ATOM 361 SG CYS A 25 5.371 4.719 1.663 1.00 12.10 S ATOM 0 H CYS A 25 2.778 3.050 5.125 1.00 33.23 H new ATOM 0 HA CYS A 25 5.394 3.079 3.832 1.00 75.12 H new ATOM 0 HB2 CYS A 25 3.186 4.238 2.550 1.00 73.53 H new ATOM 0 HB3 CYS A 25 3.932 5.584 3.387 1.00 73.53 H new ATOM 366 N HIS A 26 6.040 5.118 5.326 1.00 1.41 N ATOM 367 CA HIS A 26 6.500 5.937 6.443 1.00 74.23 C ATOM 368 C HIS A 26 7.538 6.954 5.979 1.00 1.04 C ATOM 369 O HIS A 26 8.450 6.624 5.221 1.00 43.11 O ATOM 370 CB HIS A 26 7.090 5.053 7.542 1.00 75.43 C ATOM 371 CG HIS A 26 8.341 4.341 7.130 1.00 23.42 C ATOM 372 ND1 HIS A 26 8.485 3.716 5.910 1.00 71.55 N ATOM 373 CD2 HIS A 26 9.512 4.158 7.785 1.00 51.12 C ATOM 374 CE1 HIS A 26 9.689 3.178 5.832 1.00 61.22 C ATOM 375 NE2 HIS A 26 10.333 3.432 6.957 1.00 54.52 N ATOM 0 H HIS A 26 6.681 5.087 4.533 1.00 1.41 H new ATOM 0 HA HIS A 26 5.642 6.477 6.844 1.00 74.23 H new ATOM 0 HB2 HIS A 26 7.303 5.668 8.416 1.00 75.43 H new ATOM 0 HB3 HIS A 26 6.345 4.317 7.844 1.00 75.43 H new ATOM 0 HD1 HIS A 26 7.773 3.675 5.181 1.00 71.55 H new ATOM 0 HD2 HIS A 26 9.755 4.516 8.774 1.00 51.12 H new ATOM 0 HE1 HIS A 26 10.080 2.624 4.991 1.00 61.22 H new ATOM 383 N CYS A 27 7.393 8.192 6.440 1.00 51.01 N ATOM 384 CA CYS A 27 8.317 9.258 6.072 1.00 13.35 C ATOM 385 C CYS A 27 9.287 9.555 7.213 1.00 74.43 C ATOM 386 O CYS A 27 9.170 8.993 8.302 1.00 3.34 O ATOM 387 CB CYS A 27 7.544 10.526 5.703 1.00 42.11 C ATOM 388 SG CYS A 27 6.126 10.237 4.597 1.00 71.32 S ATOM 0 H CYS A 27 6.644 8.482 7.069 1.00 51.01 H new ATOM 0 HA CYS A 27 8.891 8.925 5.207 1.00 13.35 H new ATOM 0 HB2 CYS A 27 7.187 11.000 6.617 1.00 42.11 H new ATOM 0 HB3 CYS A 27 8.227 11.229 5.225 1.00 42.11 H new ATOM 393 N TYR A 28 10.242 10.440 6.954 1.00 64.13 N ATOM 394 CA TYR A 28 11.234 10.810 7.957 1.00 71.32 C ATOM 395 C TYR A 28 11.464 12.318 7.965 1.00 64.21 C ATOM 396 O TYR A 28 11.791 12.913 6.938 1.00 63.13 O ATOM 397 CB TYR A 28 12.553 10.082 7.693 1.00 43.35 C ATOM 398 CG TYR A 28 12.484 8.593 7.943 1.00 61.33 C ATOM 399 CD1 TYR A 28 11.796 7.754 7.074 1.00 22.03 C ATOM 400 CD2 TYR A 28 13.106 8.024 9.048 1.00 54.15 C ATOM 401 CE1 TYR A 28 11.730 6.392 7.299 1.00 14.51 C ATOM 402 CE2 TYR A 28 13.046 6.664 9.279 1.00 34.34 C ATOM 403 CZ TYR A 28 12.356 5.852 8.403 1.00 43.14 C ATOM 404 OH TYR A 28 12.293 4.497 8.631 1.00 70.42 O ATOM 0 H TYR A 28 10.351 10.915 6.058 1.00 64.13 H new ATOM 0 HA TYR A 28 10.853 10.514 8.935 1.00 71.32 H new ATOM 0 HB2 TYR A 28 12.853 10.255 6.659 1.00 43.35 H new ATOM 0 HB3 TYR A 28 13.329 10.513 8.326 1.00 43.35 H new ATOM 0 HD1 TYR A 28 11.305 8.174 6.208 1.00 22.03 H new ATOM 0 HD2 TYR A 28 13.645 8.656 9.738 1.00 54.15 H new ATOM 0 HE1 TYR A 28 11.191 5.754 6.614 1.00 14.51 H new ATOM 0 HE2 TYR A 28 13.537 6.238 10.141 1.00 34.34 H new ATOM 0 HH TYR A 28 11.911 4.051 7.847 1.00 70.42 H new ATOM 414 N TYR A 29 11.292 12.929 9.131 1.00 2.53 N ATOM 415 CA TYR A 29 11.479 14.368 9.275 1.00 43.43 C ATOM 416 C TYR A 29 12.749 14.677 10.062 1.00 65.24 C ATOM 417 O TYR A 29 13.247 13.837 10.810 1.00 13.21 O ATOM 418 CB TYR A 29 10.270 14.994 9.971 1.00 11.23 C ATOM 419 CG TYR A 29 8.943 14.507 9.435 1.00 71.13 C ATOM 420 CD1 TYR A 29 8.734 14.362 8.069 1.00 64.32 C ATOM 421 CD2 TYR A 29 7.898 14.191 10.294 1.00 32.21 C ATOM 422 CE1 TYR A 29 7.523 13.918 7.574 1.00 24.33 C ATOM 423 CE2 TYR A 29 6.684 13.745 9.809 1.00 72.44 C ATOM 424 CZ TYR A 29 6.501 13.610 8.448 1.00 4.20 C ATOM 425 OH TYR A 29 5.294 13.166 7.959 1.00 10.24 O ATOM 0 H TYR A 29 11.023 12.451 9.991 1.00 2.53 H new ATOM 0 HA TYR A 29 11.578 14.797 8.278 1.00 43.43 H new ATOM 0 HB2 TYR A 29 10.323 14.777 11.038 1.00 11.23 H new ATOM 0 HB3 TYR A 29 10.320 16.078 9.863 1.00 11.23 H new ATOM 0 HD1 TYR A 29 9.532 14.601 7.382 1.00 64.32 H new ATOM 0 HD2 TYR A 29 8.037 14.296 11.360 1.00 32.21 H new ATOM 0 HE1 TYR A 29 7.377 13.813 6.509 1.00 24.33 H new ATOM 0 HE2 TYR A 29 5.882 13.503 10.491 1.00 72.44 H new ATOM 0 HH TYR A 29 4.683 12.992 8.705 1.00 10.24 H new