USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=11 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= -3.74 K(o=-3.3,f=-11!) USER MOD Set 1.2: A 28 TYR OH : rot 11:sc= 0.402 USER MOD Set 2.1: A 6 CYS SG : rot 123:sc= -21.1! USER MOD Set 2.2: A 20 CYS SG : rot 2:sc= 0.157 USER MOD Set 2.3: A 25 CYS SG : rot -88:sc= -20.6! USER MOD Single : A 5 ASN : amide:sc= -0.151 K(o=-0.15,f=-0.8) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.154) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.14 K(o=-2.1,f=-4.6!) USER MOD Single : A 13 LYS NZ :NH3+ -137:sc= 0.0432 (180deg=-0.744) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.244 F(o=-1.1,f=-0.24) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0204 K(o=-0.02,f=-2!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.134 USER MOD Single : A 24 ASN : amide:sc= -1.09 K(o=-1.1,f=-1.8) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N ASN A 5 7.430 6.489 -4.891 1.00 12.40 N ATOM 53 CA ASN A 5 8.484 6.517 -3.883 1.00 75.31 C ATOM 54 C ASN A 5 8.094 7.416 -2.713 1.00 64.34 C ATOM 55 O ASN A 5 7.921 8.624 -2.876 1.00 30.14 O ATOM 56 CB ASN A 5 9.796 7.004 -4.500 1.00 60.35 C ATOM 57 CG ASN A 5 9.974 6.529 -5.930 1.00 30.44 C ATOM 58 OD1 ASN A 5 9.548 5.430 -6.288 1.00 42.50 O ATOM 59 ND2 ASN A 5 10.606 7.356 -6.754 1.00 2.14 N ATOM 0 HA ASN A 5 8.621 5.503 -3.509 1.00 75.31 H new ATOM 0 HB2 ASN A 5 9.823 8.093 -4.476 1.00 60.35 H new ATOM 0 HB3 ASN A 5 10.632 6.651 -3.896 1.00 60.35 H new ATOM 0 HD21 ASN A 5 10.756 7.090 -7.727 1.00 2.14 H new ATOM 0 HD22 ASN A 5 10.942 8.257 -6.414 1.00 2.14 H new ATOM 66 N CYS A 6 7.959 6.818 -1.534 1.00 62.14 N ATOM 67 CA CYS A 6 7.591 7.563 -0.337 1.00 30.25 C ATOM 68 C CYS A 6 8.490 8.783 -0.157 1.00 21.54 C ATOM 69 O CYS A 6 8.067 9.804 0.384 1.00 13.31 O ATOM 70 CB CYS A 6 7.681 6.662 0.897 1.00 3.52 C ATOM 71 SG CYS A 6 6.066 6.134 1.552 1.00 15.41 S ATOM 0 H CYS A 6 8.099 5.819 -1.382 1.00 62.14 H new ATOM 0 HA CYS A 6 6.563 7.906 -0.454 1.00 30.25 H new ATOM 0 HB2 CYS A 6 8.266 5.777 0.646 1.00 3.52 H new ATOM 0 HB3 CYS A 6 8.224 7.191 1.681 1.00 3.52 H new ATOM 0 HG CYS A 6 6.012 4.835 1.579 1.00 15.41 H new ATOM 76 N ARG A 7 9.733 8.667 -0.614 1.00 13.31 N ATOM 77 CA ARG A 7 10.692 9.760 -0.503 1.00 30.52 C ATOM 78 C ARG A 7 10.152 11.027 -1.160 1.00 32.54 C ATOM 79 O ARG A 7 9.824 12.000 -0.481 1.00 22.15 O ATOM 80 CB ARG A 7 12.022 9.366 -1.147 1.00 63.33 C ATOM 81 CG ARG A 7 13.192 9.365 -0.177 1.00 45.43 C ATOM 82 CD ARG A 7 14.512 9.595 -0.897 1.00 4.24 C ATOM 83 NE ARG A 7 15.365 8.410 -0.868 1.00 71.20 N ATOM 84 CZ ARG A 7 16.399 8.228 -1.682 1.00 55.14 C ATOM 85 NH1 ARG A 7 16.706 9.150 -2.584 1.00 63.02 N ATOM 86 NH2 ARG A 7 17.127 7.122 -1.595 1.00 41.52 N ATOM 0 H ARG A 7 10.099 7.828 -1.064 1.00 13.31 H new ATOM 0 HA ARG A 7 10.854 9.962 0.556 1.00 30.52 H new ATOM 0 HB2 ARG A 7 11.924 8.373 -1.585 1.00 63.33 H new ATOM 0 HB3 ARG A 7 12.239 10.055 -1.964 1.00 63.33 H new ATOM 0 HG2 ARG A 7 13.045 10.142 0.573 1.00 45.43 H new ATOM 0 HG3 ARG A 7 13.226 8.413 0.353 1.00 45.43 H new ATOM 0 HD2 ARG A 7 14.316 9.876 -1.932 1.00 4.24 H new ATOM 0 HD3 ARG A 7 15.037 10.431 -0.434 1.00 4.24 H new ATOM 0 HE ARG A 7 15.155 7.682 -0.185 1.00 71.20 H new ATOM 0 HH11 ARG A 7 16.148 10.001 -2.654 1.00 63.02 H new ATOM 0 HH12 ARG A 7 17.500 9.008 -3.208 1.00 63.02 H new ATOM 0 HH21 ARG A 7 16.893 6.411 -0.903 1.00 41.52 H new ATOM 0 HH22 ARG A 7 17.921 6.983 -2.221 1.00 41.52 H new ATOM 100 N LYS A 8 10.062 11.007 -2.485 1.00 52.31 N ATOM 101 CA LYS A 8 9.561 12.153 -3.235 1.00 40.01 C ATOM 102 C LYS A 8 8.084 12.394 -2.939 1.00 22.11 C ATOM 103 O LYS A 8 7.619 13.534 -2.941 1.00 74.34 O ATOM 104 CB LYS A 8 9.762 11.933 -4.736 1.00 53.23 C ATOM 105 CG LYS A 8 10.068 13.209 -5.502 1.00 72.42 C ATOM 106 CD LYS A 8 11.495 13.217 -6.023 1.00 43.30 C ATOM 107 CE LYS A 8 11.636 12.369 -7.278 1.00 11.13 C ATOM 108 NZ LYS A 8 12.378 11.106 -7.013 1.00 22.32 N ATOM 0 H LYS A 8 10.329 10.210 -3.062 1.00 52.31 H new ATOM 0 HA LYS A 8 10.124 13.033 -2.924 1.00 40.01 H new ATOM 0 HB2 LYS A 8 10.577 11.225 -4.885 1.00 53.23 H new ATOM 0 HB3 LYS A 8 8.864 11.476 -5.151 1.00 53.23 H new ATOM 0 HG2 LYS A 8 9.374 13.309 -6.337 1.00 72.42 H new ATOM 0 HG3 LYS A 8 9.912 14.071 -4.853 1.00 72.42 H new ATOM 0 HD2 LYS A 8 11.799 14.241 -6.239 1.00 43.30 H new ATOM 0 HD3 LYS A 8 12.167 12.841 -5.251 1.00 43.30 H new ATOM 0 HE2 LYS A 8 10.647 12.134 -7.670 1.00 11.13 H new ATOM 0 HE3 LYS A 8 12.156 12.941 -8.046 1.00 11.13 H new ATOM 0 HZ1 LYS A 8 12.704 10.700 -7.913 1.00 22.32 H new ATOM 0 HZ2 LYS A 8 13.198 11.306 -6.406 1.00 22.32 H new ATOM 0 HZ3 LYS A 8 11.751 10.429 -6.534 1.00 22.32 H new ATOM 122 N TYR A 9 7.353 11.315 -2.683 1.00 24.33 N ATOM 123 CA TYR A 9 5.929 11.409 -2.385 1.00 41.13 C ATOM 124 C TYR A 9 5.688 12.253 -1.138 1.00 11.15 C ATOM 125 O TYR A 9 4.696 12.977 -1.045 1.00 32.31 O ATOM 126 CB TYR A 9 5.333 10.014 -2.194 1.00 21.53 C ATOM 127 CG TYR A 9 3.977 10.021 -1.526 1.00 34.20 C ATOM 128 CD1 TYR A 9 2.832 10.363 -2.236 1.00 65.11 C ATOM 129 CD2 TYR A 9 3.839 9.685 -0.185 1.00 21.43 C ATOM 130 CE1 TYR A 9 1.591 10.372 -1.630 1.00 23.43 C ATOM 131 CE2 TYR A 9 2.602 9.689 0.430 1.00 54.24 C ATOM 132 CZ TYR A 9 1.481 10.034 -0.297 1.00 30.11 C ATOM 133 OH TYR A 9 0.246 10.040 0.310 1.00 22.04 O ATOM 0 H TYR A 9 7.723 10.365 -2.676 1.00 24.33 H new ATOM 0 HA TYR A 9 5.438 11.893 -3.229 1.00 41.13 H new ATOM 0 HB2 TYR A 9 5.247 9.529 -3.166 1.00 21.53 H new ATOM 0 HB3 TYR A 9 6.020 9.413 -1.597 1.00 21.53 H new ATOM 0 HD1 TYR A 9 2.914 10.626 -3.280 1.00 65.11 H new ATOM 0 HD2 TYR A 9 4.715 9.416 0.387 1.00 21.43 H new ATOM 0 HE1 TYR A 9 0.712 10.642 -2.196 1.00 23.43 H new ATOM 0 HE2 TYR A 9 2.513 9.424 1.473 1.00 54.24 H new ATOM 0 HH TYR A 9 0.342 9.777 1.249 1.00 22.04 H new ATOM 143 N CYS A 10 6.603 12.155 -0.179 1.00 42.42 N ATOM 144 CA CYS A 10 6.493 12.909 1.064 1.00 32.41 C ATOM 145 C CYS A 10 7.257 14.226 0.972 1.00 51.34 C ATOM 146 O CYS A 10 6.846 15.234 1.546 1.00 43.31 O ATOM 147 CB CYS A 10 7.023 12.080 2.236 1.00 63.03 C ATOM 148 SG CYS A 10 6.087 12.296 3.784 1.00 44.54 S ATOM 0 H CYS A 10 7.429 11.560 -0.239 1.00 42.42 H new ATOM 0 HA CYS A 10 5.439 13.132 1.232 1.00 32.41 H new ATOM 0 HB2 CYS A 10 7.007 11.026 1.958 1.00 63.03 H new ATOM 0 HB3 CYS A 10 8.065 12.347 2.414 1.00 63.03 H new ATOM 153 N GLN A 11 8.369 14.209 0.245 1.00 65.13 N ATOM 154 CA GLN A 11 9.191 15.402 0.077 1.00 12.04 C ATOM 155 C GLN A 11 8.417 16.498 -0.647 1.00 40.43 C ATOM 156 O GLN A 11 8.733 17.682 -0.521 1.00 72.43 O ATOM 157 CB GLN A 11 10.466 15.064 -0.697 1.00 2.53 C ATOM 158 CG GLN A 11 11.486 14.288 0.120 1.00 23.02 C ATOM 159 CD GLN A 11 12.350 13.382 -0.734 1.00 63.42 C ATOM 160 OE1 GLN A 11 12.221 13.355 -1.959 1.00 4.44 O ATOM 161 NE2 GLN A 11 13.238 12.632 -0.092 1.00 23.12 N ATOM 0 H GLN A 11 8.722 13.382 -0.237 1.00 65.13 H new ATOM 0 HA GLN A 11 9.463 15.768 1.067 1.00 12.04 H new ATOM 0 HB2 GLN A 11 10.202 14.482 -1.580 1.00 2.53 H new ATOM 0 HB3 GLN A 11 10.923 15.989 -1.050 1.00 2.53 H new ATOM 0 HG2 GLN A 11 12.123 14.989 0.659 1.00 23.02 H new ATOM 0 HG3 GLN A 11 10.967 13.689 0.868 1.00 23.02 H new ATOM 0 HE21 GLN A 11 13.311 12.686 0.924 1.00 23.12 H new ATOM 0 HE22 GLN A 11 13.847 12.002 -0.615 1.00 23.12 H new ATOM 170 N ASP A 12 7.403 16.097 -1.406 1.00 42.21 N ATOM 171 CA ASP A 12 6.583 17.046 -2.151 1.00 24.21 C ATOM 172 C ASP A 12 5.512 17.659 -1.255 1.00 3.34 C ATOM 173 O ASP A 12 4.858 18.633 -1.628 1.00 0.33 O ATOM 174 CB ASP A 12 5.930 16.356 -3.350 1.00 14.45 C ATOM 175 CG ASP A 12 5.865 17.254 -4.570 1.00 4.04 C ATOM 176 OD1 ASP A 12 6.891 17.374 -5.272 1.00 12.44 O ATOM 177 OD2 ASP A 12 4.790 17.837 -4.822 1.00 32.21 O ATOM 0 H ASP A 12 7.129 15.121 -1.522 1.00 42.21 H new ATOM 0 HA ASP A 12 7.231 17.845 -2.510 1.00 24.21 H new ATOM 0 HB2 ASP A 12 6.490 15.454 -3.596 1.00 14.45 H new ATOM 0 HB3 ASP A 12 4.922 16.041 -3.080 1.00 14.45 H new ATOM 182 N LYS A 13 5.337 17.082 -0.071 1.00 2.24 N ATOM 183 CA LYS A 13 4.346 17.571 0.880 1.00 11.13 C ATOM 184 C LYS A 13 5.005 17.973 2.196 1.00 65.04 C ATOM 185 O LYS A 13 4.327 18.320 3.161 1.00 15.10 O ATOM 186 CB LYS A 13 3.283 16.500 1.137 1.00 63.04 C ATOM 187 CG LYS A 13 3.862 15.140 1.487 1.00 45.31 C ATOM 188 CD LYS A 13 2.827 14.038 1.337 1.00 25.11 C ATOM 189 CE LYS A 13 1.959 13.917 2.580 1.00 74.44 C ATOM 190 NZ LYS A 13 2.761 13.573 3.786 1.00 10.22 N ATOM 0 H LYS A 13 5.869 16.274 0.253 1.00 2.24 H new ATOM 0 HA LYS A 13 3.870 18.451 0.448 1.00 11.13 H new ATOM 0 HB2 LYS A 13 2.636 16.830 1.950 1.00 63.04 H new ATOM 0 HB3 LYS A 13 2.657 16.402 0.250 1.00 63.04 H new ATOM 0 HG2 LYS A 13 4.715 14.930 0.842 1.00 45.31 H new ATOM 0 HG3 LYS A 13 4.234 15.154 2.512 1.00 45.31 H new ATOM 0 HD2 LYS A 13 2.198 14.244 0.471 1.00 25.11 H new ATOM 0 HD3 LYS A 13 3.329 13.089 1.148 1.00 25.11 H new ATOM 0 HE2 LYS A 13 1.434 14.857 2.749 1.00 74.44 H new ATOM 0 HE3 LYS A 13 1.199 13.152 2.419 1.00 74.44 H new ATOM 0 HZ1 LYS A 13 2.262 12.847 4.339 1.00 10.22 H new ATOM 0 HZ2 LYS A 13 3.689 13.207 3.493 1.00 10.22 H new ATOM 0 HZ3 LYS A 13 2.893 14.424 4.370 1.00 10.22 H new ATOM 204 N GLY A 14 6.334 17.925 2.226 1.00 71.35 N ATOM 205 CA GLY A 14 7.063 18.288 3.427 1.00 74.31 C ATOM 206 C GLY A 14 7.668 17.085 4.124 1.00 52.15 C ATOM 207 O GLY A 14 7.024 16.456 4.963 1.00 53.25 O ATOM 0 H GLY A 14 6.918 17.641 1.440 1.00 71.35 H new ATOM 0 HA2 GLY A 14 7.855 18.991 3.169 1.00 74.31 H new ATOM 0 HA3 GLY A 14 6.392 18.803 4.114 1.00 74.31 H new ATOM 211 N ALA A 15 8.909 16.764 3.774 1.00 21.51 N ATOM 212 CA ALA A 15 9.601 15.629 4.372 1.00 62.40 C ATOM 213 C ALA A 15 11.019 15.500 3.826 1.00 41.53 C ATOM 214 O ALA A 15 11.257 15.707 2.636 1.00 51.24 O ATOM 215 CB ALA A 15 8.821 14.346 4.126 1.00 20.45 C ATOM 0 H ALA A 15 9.456 17.274 3.080 1.00 21.51 H new ATOM 0 HA ALA A 15 9.667 15.801 5.446 1.00 62.40 H new ATOM 0 HB1 ALA A 15 9.349 13.507 4.578 1.00 20.45 H new ATOM 0 HB2 ALA A 15 7.829 14.432 4.570 1.00 20.45 H new ATOM 0 HB3 ALA A 15 8.725 14.179 3.053 1.00 20.45 H new ATOM 221 N ARG A 16 11.958 15.159 4.703 1.00 54.23 N ATOM 222 CA ARG A 16 13.353 15.006 4.308 1.00 74.41 C ATOM 223 C ARG A 16 13.558 13.709 3.530 1.00 20.14 C ATOM 224 O ARG A 16 14.170 13.704 2.463 1.00 21.13 O ATOM 225 CB ARG A 16 14.258 15.023 5.541 1.00 65.35 C ATOM 226 CG ARG A 16 14.975 16.346 5.751 1.00 3.33 C ATOM 227 CD ARG A 16 15.089 16.689 7.228 1.00 14.54 C ATOM 228 NE ARG A 16 16.407 17.217 7.568 1.00 2.41 N ATOM 229 CZ ARG A 16 16.777 18.473 7.340 1.00 22.34 C ATOM 230 NH1 ARG A 16 15.932 19.324 6.776 1.00 43.40 N ATOM 231 NH2 ARG A 16 17.995 18.878 7.678 1.00 13.40 N ATOM 0 H ARG A 16 11.778 14.984 5.692 1.00 54.23 H new ATOM 0 HA ARG A 16 13.616 15.843 3.661 1.00 74.41 H new ATOM 0 HB2 ARG A 16 13.659 14.800 6.424 1.00 65.35 H new ATOM 0 HB3 ARG A 16 14.999 14.229 5.449 1.00 65.35 H new ATOM 0 HG2 ARG A 16 15.971 16.296 5.310 1.00 3.33 H new ATOM 0 HG3 ARG A 16 14.437 17.139 5.233 1.00 3.33 H new ATOM 0 HD2 ARG A 16 14.326 17.423 7.489 1.00 14.54 H new ATOM 0 HD3 ARG A 16 14.891 15.798 7.823 1.00 14.54 H new ATOM 0 HE ARG A 16 17.081 16.588 8.004 1.00 2.41 H new ATOM 0 HH11 ARG A 16 14.995 19.016 6.516 1.00 43.40 H new ATOM 0 HH12 ARG A 16 16.218 20.287 6.602 1.00 43.40 H new ATOM 0 HH21 ARG A 16 18.647 18.225 8.113 1.00 13.40 H new ATOM 0 HH22 ARG A 16 18.279 19.842 7.503 1.00 13.40 H new ATOM 245 N ASN A 17 13.042 12.611 4.074 1.00 43.12 N ATOM 246 CA ASN A 17 13.170 11.308 3.432 1.00 61.23 C ATOM 247 C ASN A 17 11.872 10.514 3.548 1.00 1.50 C ATOM 248 O ASN A 17 10.953 10.909 4.265 1.00 64.21 O ATOM 249 CB ASN A 17 14.321 10.518 4.058 1.00 44.31 C ATOM 250 CG ASN A 17 14.920 9.509 3.097 1.00 32.24 C ATOM 251 OD1 ASN A 17 14.451 8.269 3.174 1.00 44.22 O flip ATOM 252 ND2 ASN A 17 15.793 9.840 2.296 1.00 34.14 N flip ATOM 0 H ASN A 17 12.532 12.598 4.957 1.00 43.12 H new ATOM 0 HA ASN A 17 13.382 11.471 2.375 1.00 61.23 H new ATOM 0 HB2 ASN A 17 15.097 11.210 4.385 1.00 44.31 H new ATOM 0 HB3 ASN A 17 13.961 10.000 4.947 1.00 44.31 H new ATOM 0 HD21 ASN A 17 16.124 10.805 2.272 1.00 34.14 H new ATOM 0 HD22 ASN A 17 16.186 9.150 1.656 1.00 34.14 H new ATOM 259 N GLY A 18 11.805 9.393 2.837 1.00 32.44 N ATOM 260 CA GLY A 18 10.616 8.561 2.875 1.00 40.01 C ATOM 261 C GLY A 18 10.832 7.211 2.221 1.00 61.21 C ATOM 262 O GLY A 18 11.592 7.092 1.260 1.00 42.35 O ATOM 0 H GLY A 18 12.552 9.046 2.236 1.00 32.44 H new ATOM 0 HA2 GLY A 18 10.312 8.415 3.911 1.00 40.01 H new ATOM 0 HA3 GLY A 18 9.798 9.078 2.373 1.00 40.01 H new ATOM 266 N LYS A 19 10.164 6.188 2.743 1.00 14.33 N ATOM 267 CA LYS A 19 10.286 4.839 2.205 1.00 34.42 C ATOM 268 C LYS A 19 9.032 4.020 2.499 1.00 4.33 C ATOM 269 O LYS A 19 8.118 4.488 3.179 1.00 5.02 O ATOM 270 CB LYS A 19 11.513 4.141 2.795 1.00 2.15 C ATOM 271 CG LYS A 19 12.146 4.898 3.950 1.00 45.21 C ATOM 272 CD LYS A 19 13.387 4.189 4.468 1.00 13.51 C ATOM 273 CE LYS A 19 13.027 2.926 5.235 1.00 42.11 C ATOM 274 NZ LYS A 19 14.142 1.939 5.231 1.00 21.13 N ATOM 0 H LYS A 19 9.532 6.268 3.539 1.00 14.33 H new ATOM 0 HA LYS A 19 10.404 4.916 1.124 1.00 34.42 H new ATOM 0 HB2 LYS A 19 11.226 3.147 3.137 1.00 2.15 H new ATOM 0 HB3 LYS A 19 12.256 4.005 2.009 1.00 2.15 H new ATOM 0 HG2 LYS A 19 12.410 5.905 3.626 1.00 45.21 H new ATOM 0 HG3 LYS A 19 11.422 5.003 4.758 1.00 45.21 H new ATOM 0 HD2 LYS A 19 14.038 3.935 3.632 1.00 13.51 H new ATOM 0 HD3 LYS A 19 13.948 4.862 5.116 1.00 13.51 H new ATOM 0 HE2 LYS A 19 12.775 3.185 6.263 1.00 42.11 H new ATOM 0 HE3 LYS A 19 12.139 2.473 4.793 1.00 42.11 H new ATOM 0 HZ1 LYS A 19 13.858 1.092 5.764 1.00 21.13 H new ATOM 0 HZ2 LYS A 19 14.366 1.673 4.251 1.00 21.13 H new ATOM 0 HZ3 LYS A 19 14.982 2.362 5.675 1.00 21.13 H new ATOM 288 N CYS A 20 8.996 2.796 1.984 1.00 25.13 N ATOM 289 CA CYS A 20 7.856 1.911 2.192 1.00 3.42 C ATOM 290 C CYS A 20 8.051 1.057 3.441 1.00 25.13 C ATOM 291 O CYS A 20 9.172 0.663 3.768 1.00 53.44 O ATOM 292 CB CYS A 20 7.653 1.011 0.972 1.00 42.43 C ATOM 293 SG CYS A 20 6.354 1.586 -0.168 1.00 53.31 S ATOM 0 H CYS A 20 9.744 2.394 1.419 1.00 25.13 H new ATOM 0 HA CYS A 20 6.969 2.529 2.331 1.00 3.42 H new ATOM 0 HB2 CYS A 20 8.594 0.939 0.427 1.00 42.43 H new ATOM 0 HB3 CYS A 20 7.404 0.006 1.313 1.00 42.43 H new ATOM 0 HG CYS A 20 5.860 2.707 0.267 1.00 53.31 H new ATOM 298 N ILE A 21 6.954 0.774 4.135 1.00 21.10 N ATOM 299 CA ILE A 21 7.004 -0.035 5.347 1.00 43.33 C ATOM 300 C ILE A 21 5.925 -1.112 5.334 1.00 64.34 C ATOM 301 O ILE A 21 4.927 -0.996 4.625 1.00 15.01 O ATOM 302 CB ILE A 21 6.834 0.831 6.609 1.00 52.31 C ATOM 303 CG1 ILE A 21 7.200 0.028 7.858 1.00 23.14 C ATOM 304 CG2 ILE A 21 5.407 1.351 6.706 1.00 22.20 C ATOM 305 CD1 ILE A 21 7.852 0.859 8.941 1.00 30.24 C ATOM 0 H ILE A 21 6.020 1.093 3.879 1.00 21.10 H new ATOM 0 HA ILE A 21 7.986 -0.508 5.370 1.00 43.33 H new ATOM 0 HB ILE A 21 7.507 1.685 6.539 1.00 52.31 H new ATOM 0 HG12 ILE A 21 6.299 -0.435 8.260 1.00 23.14 H new ATOM 0 HG13 ILE A 21 7.875 -0.780 7.576 1.00 23.14 H new ATOM 0 HG21 ILE A 21 5.302 1.961 7.603 1.00 22.20 H new ATOM 0 HG22 ILE A 21 5.179 1.955 5.828 1.00 22.20 H new ATOM 0 HG23 ILE A 21 4.716 0.510 6.757 1.00 22.20 H new ATOM 0 HD11 ILE A 21 8.084 0.225 9.796 1.00 30.24 H new ATOM 0 HD12 ILE A 21 8.771 1.301 8.557 1.00 30.24 H new ATOM 0 HD13 ILE A 21 7.171 1.651 9.251 1.00 30.24 H new ATOM 317 N ASN A 22 6.134 -2.160 6.124 1.00 71.31 N ATOM 318 CA ASN A 22 5.178 -3.259 6.204 1.00 2.05 C ATOM 319 C ASN A 22 3.745 -2.735 6.205 1.00 44.34 C ATOM 320 O ASN A 22 2.961 -3.042 5.307 1.00 41.41 O ATOM 321 CB ASN A 22 5.429 -4.090 7.465 1.00 43.44 C ATOM 322 CG ASN A 22 6.679 -4.941 7.356 1.00 25.11 C ATOM 323 OD1 ASN A 22 7.639 -4.571 6.679 1.00 21.33 O ATOM 324 ND2 ASN A 22 6.673 -6.089 8.024 1.00 3.33 N ATOM 0 H ASN A 22 6.956 -2.272 6.717 1.00 71.31 H new ATOM 0 HA ASN A 22 5.315 -3.891 5.326 1.00 2.05 H new ATOM 0 HB2 ASN A 22 5.519 -3.425 8.324 1.00 43.44 H new ATOM 0 HB3 ASN A 22 4.569 -4.734 7.650 1.00 43.44 H new ATOM 0 HD21 ASN A 22 7.486 -6.704 7.989 1.00 3.33 H new ATOM 0 HD22 ASN A 22 5.855 -6.356 8.573 1.00 3.33 H new ATOM 331 N SER A 23 3.411 -1.942 7.218 1.00 44.44 N ATOM 332 CA SER A 23 2.072 -1.377 7.337 1.00 43.32 C ATOM 333 C SER A 23 1.642 -0.720 6.029 1.00 15.41 C ATOM 334 O SER A 23 0.501 -0.869 5.593 1.00 11.12 O ATOM 335 CB SER A 23 2.027 -0.354 8.474 1.00 74.21 C ATOM 336 OG SER A 23 3.321 -0.116 8.998 1.00 24.22 O ATOM 0 H SER A 23 4.049 -1.676 7.968 1.00 44.44 H new ATOM 0 HA SER A 23 1.380 -2.189 7.560 1.00 43.32 H new ATOM 0 HB2 SER A 23 1.601 0.581 8.109 1.00 74.21 H new ATOM 0 HB3 SER A 23 1.371 -0.715 9.266 1.00 74.21 H new ATOM 0 HG SER A 23 3.265 0.542 9.722 1.00 24.22 H new ATOM 342 N ASN A 24 2.564 0.009 5.408 1.00 32.23 N ATOM 343 CA ASN A 24 2.280 0.690 4.150 1.00 4.13 C ATOM 344 C ASN A 24 3.444 1.589 3.744 1.00 24.03 C ATOM 345 O ASN A 24 4.246 1.233 2.879 1.00 14.34 O ATOM 346 CB ASN A 24 1.000 1.519 4.272 1.00 30.33 C ATOM 347 CG ASN A 24 -0.167 0.891 3.534 1.00 11.54 C ATOM 348 OD1 ASN A 24 0.006 0.287 2.476 1.00 51.32 O ATOM 349 ND2 ASN A 24 -1.364 1.033 4.092 1.00 70.21 N ATOM 0 H ASN A 24 3.514 0.143 5.755 1.00 32.23 H new ATOM 0 HA ASN A 24 2.142 -0.068 3.379 1.00 4.13 H new ATOM 0 HB2 ASN A 24 0.742 1.632 5.325 1.00 30.33 H new ATOM 0 HB3 ASN A 24 1.179 2.520 3.879 1.00 30.33 H new ATOM 0 HD21 ASN A 24 -2.187 0.633 3.642 1.00 70.21 H new ATOM 0 HD22 ASN A 24 -1.460 1.542 4.971 1.00 70.21 H new ATOM 356 N CYS A 25 3.532 2.755 4.375 1.00 51.43 N ATOM 357 CA CYS A 25 4.597 3.706 4.081 1.00 41.24 C ATOM 358 C CYS A 25 4.954 4.523 5.319 1.00 44.10 C ATOM 359 O CYS A 25 4.193 4.570 6.286 1.00 43.10 O ATOM 360 CB CYS A 25 4.176 4.640 2.944 1.00 2.11 C ATOM 361 SG CYS A 25 5.443 4.858 1.653 1.00 11.22 S ATOM 0 H CYS A 25 2.878 3.064 5.094 1.00 51.43 H new ATOM 0 HA CYS A 25 5.478 3.143 3.773 1.00 41.24 H new ATOM 0 HB2 CYS A 25 3.268 4.249 2.485 1.00 2.11 H new ATOM 0 HB3 CYS A 25 3.927 5.615 3.362 1.00 2.11 H new ATOM 0 HG CYS A 25 6.231 5.840 1.979 1.00 11.22 H new ATOM 366 N HIS A 26 6.117 5.166 5.282 1.00 65.31 N ATOM 367 CA HIS A 26 6.576 5.982 6.401 1.00 70.25 C ATOM 368 C HIS A 26 7.613 7.002 5.940 1.00 71.32 C ATOM 369 O HIS A 26 8.543 6.668 5.205 1.00 40.42 O ATOM 370 CB HIS A 26 7.167 5.096 7.497 1.00 24.42 C ATOM 371 CG HIS A 26 8.419 4.385 7.083 1.00 1.20 C ATOM 372 ND1 HIS A 26 8.581 3.807 5.842 1.00 74.42 N ATOM 373 CD2 HIS A 26 9.574 4.163 7.753 1.00 0.11 C ATOM 374 CE1 HIS A 26 9.780 3.258 5.767 1.00 70.10 C ATOM 375 NE2 HIS A 26 10.403 3.461 6.914 1.00 62.42 N ATOM 0 H HIS A 26 6.759 5.138 4.490 1.00 65.31 H new ATOM 0 HA HIS A 26 5.717 6.520 6.803 1.00 70.25 H new ATOM 0 HB2 HIS A 26 7.380 5.709 8.373 1.00 24.42 H new ATOM 0 HB3 HIS A 26 6.423 4.359 7.797 1.00 24.42 H new ATOM 0 HD1 HIS A 26 7.884 3.804 5.098 1.00 74.42 H new ATOM 0 HD2 HIS A 26 9.801 4.479 8.760 1.00 0.11 H new ATOM 0 HE1 HIS A 26 10.182 2.733 4.913 1.00 70.10 H new ATOM 383 N CYS A 27 7.446 8.246 6.376 1.00 64.12 N ATOM 384 CA CYS A 27 8.366 9.315 6.008 1.00 43.33 C ATOM 385 C CYS A 27 9.359 9.591 7.134 1.00 72.53 C ATOM 386 O CYS A 27 9.287 8.982 8.202 1.00 54.03 O ATOM 387 CB CYS A 27 7.591 10.591 5.673 1.00 12.04 C ATOM 388 SG CYS A 27 6.179 10.331 4.553 1.00 74.54 S ATOM 0 H CYS A 27 6.682 8.539 6.985 1.00 64.12 H new ATOM 0 HA CYS A 27 8.922 8.994 5.127 1.00 43.33 H new ATOM 0 HB2 CYS A 27 7.229 11.037 6.599 1.00 12.04 H new ATOM 0 HB3 CYS A 27 8.274 11.309 5.219 1.00 12.04 H new ATOM 393 N TYR A 28 10.284 10.511 6.887 1.00 1.11 N ATOM 394 CA TYR A 28 11.293 10.866 7.879 1.00 74.15 C ATOM 395 C TYR A 28 11.547 12.370 7.883 1.00 52.22 C ATOM 396 O TYR A 28 11.986 12.940 6.883 1.00 15.04 O ATOM 397 CB TYR A 28 12.597 10.118 7.600 1.00 63.31 C ATOM 398 CG TYR A 28 12.516 8.634 7.881 1.00 44.25 C ATOM 399 CD1 TYR A 28 11.857 7.777 7.008 1.00 54.30 C ATOM 400 CD2 TYR A 28 13.099 8.089 9.018 1.00 14.33 C ATOM 401 CE1 TYR A 28 11.779 6.421 7.260 1.00 4.35 C ATOM 402 CE2 TYR A 28 13.028 6.734 9.278 1.00 53.50 C ATOM 403 CZ TYR A 28 12.367 5.905 8.396 1.00 31.44 C ATOM 404 OH TYR A 28 12.293 4.555 8.652 1.00 32.43 O ATOM 0 H TYR A 28 10.357 11.025 6.009 1.00 1.11 H new ATOM 0 HA TYR A 28 10.919 10.577 8.861 1.00 74.15 H new ATOM 0 HB2 TYR A 28 12.876 10.267 6.557 1.00 63.31 H new ATOM 0 HB3 TYR A 28 13.392 10.551 8.207 1.00 63.31 H new ATOM 0 HD1 TYR A 28 11.398 8.178 6.117 1.00 54.30 H new ATOM 0 HD2 TYR A 28 13.617 8.736 9.711 1.00 14.33 H new ATOM 0 HE1 TYR A 28 11.261 5.769 6.572 1.00 4.35 H new ATOM 0 HE2 TYR A 28 13.487 6.326 10.166 1.00 53.50 H new ATOM 0 HH TYR A 28 11.951 4.090 7.860 1.00 32.43 H new ATOM 414 N TYR A 29 11.269 13.007 9.015 1.00 54.13 N ATOM 415 CA TYR A 29 11.465 14.446 9.150 1.00 32.44 C ATOM 416 C TYR A 29 12.791 14.752 9.839 1.00 65.14 C ATOM 417 O TYR A 29 12.900 14.674 11.061 1.00 22.51 O ATOM 418 CB TYR A 29 10.312 15.066 9.941 1.00 10.32 C ATOM 419 CG TYR A 29 8.948 14.587 9.500 1.00 54.24 C ATOM 420 CD1 TYR A 29 8.635 14.464 8.151 1.00 24.15 C ATOM 421 CD2 TYR A 29 7.971 14.257 10.431 1.00 32.11 C ATOM 422 CE1 TYR A 29 7.390 14.027 7.744 1.00 51.33 C ATOM 423 CE2 TYR A 29 6.723 13.818 10.032 1.00 30.05 C ATOM 424 CZ TYR A 29 6.437 13.705 8.688 1.00 42.42 C ATOM 425 OH TYR A 29 5.196 13.269 8.286 1.00 73.33 O ATOM 0 H TYR A 29 10.907 12.550 9.852 1.00 54.13 H new ATOM 0 HA TYR A 29 11.487 14.880 8.150 1.00 32.44 H new ATOM 0 HB2 TYR A 29 10.444 14.837 10.999 1.00 10.32 H new ATOM 0 HB3 TYR A 29 10.356 16.151 9.842 1.00 10.32 H new ATOM 0 HD1 TYR A 29 9.378 14.715 7.409 1.00 24.15 H new ATOM 0 HD2 TYR A 29 8.191 14.345 11.485 1.00 32.11 H new ATOM 0 HE1 TYR A 29 7.163 13.938 6.692 1.00 51.33 H new ATOM 0 HE2 TYR A 29 5.975 13.565 10.769 1.00 30.05 H new ATOM 0 HH TYR A 29 4.643 13.083 9.074 1.00 73.33 H new