USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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= -3.08 K(o=-3,f=-10!) USER MOD Set 1.2: A 28 TYR OH : rot 9:sc= 0.0262 USER MOD Set 2.1: A 22 ASN : amide:sc= -0.487 K(o=-0.49,f=-2.5!) USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 6 CYS SG : rot 111:sc= -21.3! USER MOD Set 3.2: A 20 CYS SG : rot -7:sc= 0.317 USER MOD Set 3.3: A 25 CYS SG : rot -96:sc= -20.3! USER MOD Single : A 5 ASN : amide:sc= -0.15 K(o=-0.15,f=-0.77) 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= -1.44 K(o=-1.4,f=-0.58) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.69! X(o=-1.7!,f=-1.4) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.988 X(o=-0.99,f=-1.4) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N ASN A 5 7.295 6.131 -4.796 1.00 72.02 N ATOM 53 CA ASN A 5 8.360 6.202 -3.802 1.00 72.13 C ATOM 54 C ASN A 5 8.000 7.180 -2.688 1.00 53.11 C ATOM 55 O ASN A 5 7.881 8.384 -2.918 1.00 44.01 O ATOM 56 CB ASN A 5 9.674 6.624 -4.462 1.00 1.30 C ATOM 57 CG ASN A 5 9.823 6.065 -5.864 1.00 23.14 C ATOM 58 OD1 ASN A 5 9.377 4.954 -6.151 1.00 43.25 O ATOM 59 ND2 ASN A 5 10.454 6.834 -6.743 1.00 53.35 N ATOM 0 HA ASN A 5 8.482 5.211 -3.365 1.00 72.13 H new ATOM 0 HB2 ASN A 5 9.725 7.712 -4.500 1.00 1.30 H new ATOM 0 HB3 ASN A 5 10.510 6.287 -3.849 1.00 1.30 H new ATOM 0 HD21 ASN A 5 10.586 6.511 -7.701 1.00 53.35 H new ATOM 0 HD22 ASN A 5 10.807 7.748 -6.460 1.00 53.35 H new ATOM 66 N CYS A 6 7.827 6.655 -1.480 1.00 22.41 N ATOM 67 CA CYS A 6 7.481 7.480 -0.329 1.00 30.31 C ATOM 68 C CYS A 6 8.459 8.641 -0.178 1.00 64.01 C ATOM 69 O CYS A 6 8.110 9.696 0.352 1.00 30.54 O ATOM 70 CB CYS A 6 7.474 6.635 0.947 1.00 42.22 C ATOM 71 SG CYS A 6 5.808 6.261 1.582 1.00 63.43 S ATOM 0 H CYS A 6 7.921 5.661 -1.273 1.00 22.41 H new ATOM 0 HA CYS A 6 6.483 7.888 -0.492 1.00 30.31 H new ATOM 0 HB2 CYS A 6 7.996 5.698 0.752 1.00 42.22 H new ATOM 0 HB3 CYS A 6 8.037 7.159 1.720 1.00 42.22 H new ATOM 0 HG CYS A 6 5.563 4.992 1.438 1.00 63.43 H new ATOM 76 N ARG A 7 9.686 8.439 -0.649 1.00 12.14 N ATOM 77 CA ARG A 7 10.715 9.468 -0.566 1.00 0.35 C ATOM 78 C ARG A 7 10.259 10.750 -1.257 1.00 2.15 C ATOM 79 O ARG A 7 10.102 11.791 -0.618 1.00 32.33 O ATOM 80 CB ARG A 7 12.016 8.971 -1.198 1.00 22.55 C ATOM 81 CG ARG A 7 13.200 8.982 -0.244 1.00 51.30 C ATOM 82 CD ARG A 7 14.420 8.317 -0.862 1.00 53.21 C ATOM 83 NE ARG A 7 15.551 9.235 -0.962 1.00 65.35 N ATOM 84 CZ ARG A 7 15.703 10.109 -1.951 1.00 64.10 C ATOM 85 NH1 ARG A 7 14.800 10.184 -2.919 1.00 1.24 N ATOM 86 NH2 ARG A 7 16.761 10.911 -1.973 1.00 34.43 N ATOM 0 H ARG A 7 9.991 7.572 -1.092 1.00 12.14 H new ATOM 0 HA ARG A 7 10.891 9.686 0.487 1.00 0.35 H new ATOM 0 HB2 ARG A 7 11.867 7.956 -1.566 1.00 22.55 H new ATOM 0 HB3 ARG A 7 12.251 9.592 -2.062 1.00 22.55 H new ATOM 0 HG2 ARG A 7 13.442 10.010 0.025 1.00 51.30 H new ATOM 0 HG3 ARG A 7 12.931 8.466 0.678 1.00 51.30 H new ATOM 0 HD2 ARG A 7 14.706 7.454 -0.261 1.00 53.21 H new ATOM 0 HD3 ARG A 7 14.166 7.945 -1.855 1.00 53.21 H new ATOM 0 HE ARG A 7 16.263 9.204 -0.233 1.00 65.35 H new ATOM 0 HH11 ARG A 7 13.986 9.570 -2.906 1.00 1.24 H new ATOM 0 HH12 ARG A 7 14.919 10.856 -3.677 1.00 1.24 H new ATOM 0 HH21 ARG A 7 17.458 10.856 -1.230 1.00 34.43 H new ATOM 0 HH22 ARG A 7 16.877 11.582 -2.733 1.00 34.43 H new ATOM 100 N LYS A 8 10.049 10.668 -2.566 1.00 21.41 N ATOM 101 CA LYS A 8 9.611 11.819 -3.345 1.00 53.50 C ATOM 102 C LYS A 8 8.164 12.178 -3.019 1.00 44.21 C ATOM 103 O LYS A 8 7.793 13.352 -3.010 1.00 10.04 O ATOM 104 CB LYS A 8 9.751 11.532 -4.842 1.00 2.24 C ATOM 105 CG LYS A 8 10.059 12.766 -5.672 1.00 4.44 C ATOM 106 CD LYS A 8 9.543 12.625 -7.094 1.00 0.34 C ATOM 107 CE LYS A 8 10.510 13.230 -8.100 1.00 54.32 C ATOM 108 NZ LYS A 8 10.633 12.391 -9.324 1.00 53.43 N ATOM 0 H LYS A 8 10.175 9.815 -3.110 1.00 21.41 H new ATOM 0 HA LYS A 8 10.245 12.666 -3.083 1.00 53.50 H new ATOM 0 HB2 LYS A 8 10.543 10.798 -4.990 1.00 2.24 H new ATOM 0 HB3 LYS A 8 8.827 11.082 -5.205 1.00 2.24 H new ATOM 0 HG2 LYS A 8 9.607 13.641 -5.205 1.00 4.44 H new ATOM 0 HG3 LYS A 8 11.136 12.934 -5.690 1.00 4.44 H new ATOM 0 HD2 LYS A 8 9.390 11.571 -7.324 1.00 0.34 H new ATOM 0 HD3 LYS A 8 8.573 13.114 -7.180 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.170 14.228 -8.376 1.00 54.32 H new ATOM 0 HE3 LYS A 8 11.491 13.344 -7.638 1.00 54.32 H new ATOM 0 HZ1 LYS A 8 11.301 12.837 -9.985 1.00 53.43 H new ATOM 0 HZ2 LYS A 8 10.982 11.447 -9.064 1.00 53.43 H new ATOM 0 HZ3 LYS A 8 9.702 12.303 -9.779 1.00 53.43 H new ATOM 122 N TYR A 9 7.353 11.161 -2.751 1.00 65.13 N ATOM 123 CA TYR A 9 5.948 11.369 -2.426 1.00 14.43 C ATOM 124 C TYR A 9 5.800 12.231 -1.175 1.00 70.03 C ATOM 125 O TYR A 9 4.964 13.134 -1.124 1.00 23.11 O ATOM 126 CB TYR A 9 5.246 10.026 -2.219 1.00 13.22 C ATOM 127 CG TYR A 9 3.888 10.147 -1.564 1.00 60.13 C ATOM 128 CD1 TYR A 9 2.788 10.605 -2.279 1.00 45.51 C ATOM 129 CD2 TYR A 9 3.705 9.801 -0.231 1.00 12.20 C ATOM 130 CE1 TYR A 9 1.547 10.718 -1.685 1.00 15.02 C ATOM 131 CE2 TYR A 9 2.466 9.909 0.371 1.00 1.22 C ATOM 132 CZ TYR A 9 1.390 10.368 -0.360 1.00 3.53 C ATOM 133 OH TYR A 9 0.154 10.478 0.236 1.00 65.24 O ATOM 0 H TYR A 9 7.645 10.184 -2.753 1.00 65.13 H new ATOM 0 HA TYR A 9 5.482 11.890 -3.262 1.00 14.43 H new ATOM 0 HB2 TYR A 9 5.132 9.533 -3.184 1.00 13.22 H new ATOM 0 HB3 TYR A 9 5.880 9.385 -1.606 1.00 13.22 H new ATOM 0 HD1 TYR A 9 2.906 10.877 -3.317 1.00 45.51 H new ATOM 0 HD2 TYR A 9 4.545 9.442 0.344 1.00 12.20 H new ATOM 0 HE1 TYR A 9 0.703 11.079 -2.255 1.00 15.02 H new ATOM 0 HE2 TYR A 9 2.341 9.636 1.408 1.00 1.22 H new ATOM 0 HH TYR A 9 0.215 10.190 1.171 1.00 65.24 H new ATOM 143 N CYS A 10 6.619 11.946 -0.168 1.00 74.42 N ATOM 144 CA CYS A 10 6.582 12.693 1.083 1.00 35.42 C ATOM 145 C CYS A 10 7.424 13.961 0.985 1.00 65.22 C ATOM 146 O CYS A 10 7.061 15.003 1.529 1.00 74.10 O ATOM 147 CB CYS A 10 7.084 11.822 2.236 1.00 33.54 C ATOM 148 SG CYS A 10 6.234 12.122 3.820 1.00 43.13 S ATOM 0 H CYS A 10 7.317 11.202 -0.194 1.00 74.42 H new ATOM 0 HA CYS A 10 5.548 12.979 1.276 1.00 35.42 H new ATOM 0 HB2 CYS A 10 6.963 10.773 1.964 1.00 33.54 H new ATOM 0 HB3 CYS A 10 8.152 11.996 2.370 1.00 33.54 H new ATOM 153 N GLN A 11 8.551 13.863 0.287 1.00 64.01 N ATOM 154 CA GLN A 11 9.446 15.002 0.118 1.00 51.03 C ATOM 155 C GLN A 11 8.690 16.212 -0.422 1.00 24.01 C ATOM 156 O GLN A 11 9.004 17.353 -0.084 1.00 1.43 O ATOM 157 CB GLN A 11 10.594 14.640 -0.826 1.00 51.12 C ATOM 158 CG GLN A 11 11.812 14.075 -0.114 1.00 20.22 C ATOM 159 CD GLN A 11 12.738 13.322 -1.049 1.00 33.21 C ATOM 160 OE1 GLN A 11 12.758 13.571 -2.255 1.00 3.35 O ATOM 161 NE2 GLN A 11 13.511 12.394 -0.497 1.00 34.13 N ATOM 0 H GLN A 11 8.866 13.007 -0.170 1.00 64.01 H new ATOM 0 HA GLN A 11 9.856 15.258 1.095 1.00 51.03 H new ATOM 0 HB2 GLN A 11 10.238 13.911 -1.554 1.00 51.12 H new ATOM 0 HB3 GLN A 11 10.889 15.529 -1.383 1.00 51.12 H new ATOM 0 HG2 GLN A 11 12.362 14.889 0.358 1.00 20.22 H new ATOM 0 HG3 GLN A 11 11.485 13.407 0.683 1.00 20.22 H new ATOM 0 HE21 GLN A 11 13.462 12.221 0.507 1.00 34.13 H new ATOM 0 HE22 GLN A 11 14.154 11.855 -1.077 1.00 34.13 H new ATOM 170 N ASP A 12 7.694 15.955 -1.263 1.00 25.45 N ATOM 171 CA ASP A 12 6.893 17.023 -1.849 1.00 24.21 C ATOM 172 C ASP A 12 6.072 17.736 -0.779 1.00 63.01 C ATOM 173 O ASP A 12 6.086 18.964 -0.686 1.00 23.42 O ATOM 174 CB ASP A 12 5.968 16.461 -2.929 1.00 42.15 C ATOM 175 CG ASP A 12 5.698 17.460 -4.037 1.00 44.33 C ATOM 176 OD1 ASP A 12 4.863 18.365 -3.829 1.00 61.35 O ATOM 177 OD2 ASP A 12 6.322 17.337 -5.113 1.00 10.24 O ATOM 0 H ASP A 12 7.422 15.016 -1.554 1.00 25.45 H new ATOM 0 HA ASP A 12 7.571 17.746 -2.302 1.00 24.21 H new ATOM 0 HB2 ASP A 12 6.415 15.563 -3.355 1.00 42.15 H new ATOM 0 HB3 ASP A 12 5.023 16.162 -2.475 1.00 42.15 H new ATOM 182 N LYS A 13 5.356 16.958 0.026 1.00 42.50 N ATOM 183 CA LYS A 13 4.528 17.514 1.090 1.00 44.22 C ATOM 184 C LYS A 13 5.391 18.027 2.239 1.00 52.34 C ATOM 185 O LYS A 13 4.893 18.668 3.163 1.00 11.22 O ATOM 186 CB LYS A 13 3.548 16.458 1.606 1.00 4.20 C ATOM 187 CG LYS A 13 4.219 15.167 2.043 1.00 45.44 C ATOM 188 CD LYS A 13 3.199 14.119 2.452 1.00 13.14 C ATOM 189 CE LYS A 13 3.203 13.896 3.957 1.00 73.41 C ATOM 190 NZ LYS A 13 1.841 14.037 4.542 1.00 12.33 N ATOM 0 H LYS A 13 5.332 15.940 -0.038 1.00 42.50 H new ATOM 0 HA LYS A 13 3.966 18.352 0.679 1.00 44.22 H new ATOM 0 HB2 LYS A 13 2.992 16.871 2.447 1.00 4.20 H new ATOM 0 HB3 LYS A 13 2.823 16.234 0.823 1.00 4.20 H new ATOM 0 HG2 LYS A 13 4.832 14.781 1.229 1.00 45.44 H new ATOM 0 HG3 LYS A 13 4.889 15.369 2.878 1.00 45.44 H new ATOM 0 HD2 LYS A 13 2.205 14.432 2.132 1.00 13.14 H new ATOM 0 HD3 LYS A 13 3.416 13.180 1.943 1.00 13.14 H new ATOM 0 HE2 LYS A 13 3.591 12.901 4.176 1.00 73.41 H new ATOM 0 HE3 LYS A 13 3.877 14.612 4.428 1.00 73.41 H new ATOM 0 HZ1 LYS A 13 1.886 13.878 5.569 1.00 12.33 H new ATOM 0 HZ2 LYS A 13 1.481 14.995 4.356 1.00 12.33 H new ATOM 0 HZ3 LYS A 13 1.204 13.337 4.111 1.00 12.33 H new ATOM 204 N GLY A 14 6.688 17.742 2.172 1.00 12.04 N ATOM 205 CA GLY A 14 7.598 18.184 3.213 1.00 65.45 C ATOM 206 C GLY A 14 8.204 17.027 3.982 1.00 24.31 C ATOM 207 O GLY A 14 7.580 16.484 4.894 1.00 44.25 O ATOM 0 H GLY A 14 7.124 17.214 1.417 1.00 12.04 H new ATOM 0 HA2 GLY A 14 8.396 18.777 2.766 1.00 65.45 H new ATOM 0 HA3 GLY A 14 7.065 18.836 3.904 1.00 65.45 H new ATOM 211 N ALA A 15 9.423 16.647 3.614 1.00 65.14 N ATOM 212 CA ALA A 15 10.114 15.547 4.276 1.00 12.20 C ATOM 213 C ALA A 15 11.500 15.329 3.678 1.00 13.43 C ATOM 214 O ALA A 15 11.679 15.399 2.462 1.00 24.34 O ATOM 215 CB ALA A 15 9.289 14.272 4.180 1.00 42.10 C ATOM 0 H ALA A 15 9.953 17.085 2.860 1.00 65.14 H new ATOM 0 HA ALA A 15 10.238 15.809 5.327 1.00 12.20 H new ATOM 0 HB1 ALA A 15 9.817 13.459 4.678 1.00 42.10 H new ATOM 0 HB2 ALA A 15 8.323 14.426 4.661 1.00 42.10 H new ATOM 0 HB3 ALA A 15 9.135 14.016 3.132 1.00 42.10 H new ATOM 221 N ARG A 16 12.476 15.067 4.541 1.00 63.14 N ATOM 222 CA ARG A 16 13.847 14.841 4.097 1.00 13.02 C ATOM 223 C ARG A 16 13.974 13.495 3.390 1.00 65.00 C ATOM 224 O ARG A 16 14.717 13.361 2.418 1.00 11.43 O ATOM 225 CB ARG A 16 14.806 14.897 5.287 1.00 21.14 C ATOM 226 CG ARG A 16 15.629 16.174 5.347 1.00 31.51 C ATOM 227 CD ARG A 16 15.089 17.136 6.393 1.00 30.14 C ATOM 228 NE ARG A 16 15.575 16.817 7.733 1.00 4.20 N ATOM 229 CZ ARG A 16 15.176 17.451 8.830 1.00 44.41 C ATOM 230 NH1 ARG A 16 14.289 18.433 8.746 1.00 20.15 N ATOM 231 NH2 ARG A 16 15.665 17.104 10.014 1.00 70.34 N ATOM 0 H ARG A 16 12.344 15.006 5.551 1.00 63.14 H new ATOM 0 HA ARG A 16 14.109 15.629 3.391 1.00 13.02 H new ATOM 0 HB2 ARG A 16 14.233 14.800 6.209 1.00 21.14 H new ATOM 0 HB3 ARG A 16 15.480 14.042 5.240 1.00 21.14 H new ATOM 0 HG2 ARG A 16 16.666 15.929 5.577 1.00 31.51 H new ATOM 0 HG3 ARG A 16 15.625 16.657 4.370 1.00 31.51 H new ATOM 0 HD2 ARG A 16 15.381 18.154 6.134 1.00 30.14 H new ATOM 0 HD3 ARG A 16 13.999 17.105 6.386 1.00 30.14 H new ATOM 0 HE ARG A 16 16.258 16.066 7.832 1.00 4.20 H new ATOM 0 HH11 ARG A 16 13.912 18.703 7.838 1.00 20.15 H new ATOM 0 HH12 ARG A 16 13.984 18.918 9.590 1.00 20.15 H new ATOM 0 HH21 ARG A 16 16.348 16.350 10.082 1.00 70.34 H new ATOM 0 HH22 ARG A 16 15.358 17.592 10.856 1.00 70.34 H new ATOM 245 N ASN A 17 13.245 12.500 3.886 1.00 44.44 N ATOM 246 CA ASN A 17 13.278 11.164 3.302 1.00 40.31 C ATOM 247 C ASN A 17 11.969 10.425 3.562 1.00 22.23 C ATOM 248 O ASN A 17 11.067 10.948 4.215 1.00 4.41 O ATOM 249 CB ASN A 17 14.451 10.364 3.872 1.00 11.44 C ATOM 250 CG ASN A 17 14.981 9.336 2.892 1.00 41.45 C ATOM 251 OD1 ASN A 17 15.766 9.660 2.000 1.00 61.10 O ATOM 252 ND2 ASN A 17 14.553 8.090 3.052 1.00 30.32 N ATOM 0 H ASN A 17 12.625 12.594 4.690 1.00 44.44 H new ATOM 0 HA ASN A 17 13.408 11.268 2.225 1.00 40.31 H new ATOM 0 HB2 ASN A 17 15.254 11.048 4.147 1.00 11.44 H new ATOM 0 HB3 ASN A 17 14.134 9.861 4.786 1.00 11.44 H new ATOM 0 HD21 ASN A 17 14.875 7.355 2.422 1.00 30.32 H new ATOM 0 HD22 ASN A 17 13.902 7.867 3.805 1.00 30.32 H new ATOM 259 N GLY A 18 11.873 9.203 3.047 1.00 24.30 N ATOM 260 CA GLY A 18 10.672 8.411 3.235 1.00 60.42 C ATOM 261 C GLY A 18 10.740 7.076 2.520 1.00 61.33 C ATOM 262 O GLY A 18 11.557 6.886 1.619 1.00 44.24 O ATOM 0 H GLY A 18 12.606 8.748 2.503 1.00 24.30 H new ATOM 0 HA2 GLY A 18 10.515 8.242 4.300 1.00 60.42 H new ATOM 0 HA3 GLY A 18 9.811 8.971 2.871 1.00 60.42 H new ATOM 266 N LYS A 19 9.880 6.146 2.922 1.00 3.24 N ATOM 267 CA LYS A 19 9.845 4.821 2.315 1.00 43.10 C ATOM 268 C LYS A 19 8.553 4.093 2.671 1.00 1.24 C ATOM 269 O LYS A 19 7.707 4.625 3.390 1.00 13.42 O ATOM 270 CB LYS A 19 11.051 3.996 2.772 1.00 54.11 C ATOM 271 CG LYS A 19 11.670 4.490 4.068 1.00 40.44 C ATOM 272 CD LYS A 19 12.445 3.389 4.771 1.00 64.03 C ATOM 273 CE LYS A 19 13.410 3.957 5.800 1.00 24.33 C ATOM 274 NZ LYS A 19 14.766 3.351 5.683 1.00 11.31 N ATOM 0 H LYS A 19 9.197 6.286 3.667 1.00 3.24 H new ATOM 0 HA LYS A 19 9.885 4.944 1.233 1.00 43.10 H new ATOM 0 HB2 LYS A 19 10.744 2.958 2.899 1.00 54.11 H new ATOM 0 HB3 LYS A 19 11.809 4.011 1.989 1.00 54.11 H new ATOM 0 HG2 LYS A 19 12.335 5.328 3.858 1.00 40.44 H new ATOM 0 HG3 LYS A 19 10.886 4.863 4.728 1.00 40.44 H new ATOM 0 HD2 LYS A 19 11.749 2.708 5.260 1.00 64.03 H new ATOM 0 HD3 LYS A 19 12.998 2.805 4.035 1.00 64.03 H new ATOM 0 HE2 LYS A 19 13.483 5.037 5.672 1.00 24.33 H new ATOM 0 HE3 LYS A 19 13.018 3.780 6.802 1.00 24.33 H new ATOM 0 HZ1 LYS A 19 15.394 3.764 6.401 1.00 11.31 H new ATOM 0 HZ2 LYS A 19 14.701 2.323 5.830 1.00 11.31 H new ATOM 0 HZ3 LYS A 19 15.151 3.542 4.736 1.00 11.31 H new ATOM 288 N CYS A 20 8.408 2.873 2.166 1.00 71.03 N ATOM 289 CA CYS A 20 7.220 2.071 2.431 1.00 32.02 C ATOM 290 C CYS A 20 7.411 1.211 3.677 1.00 63.20 C ATOM 291 O CYS A 20 8.520 0.760 3.968 1.00 53.10 O ATOM 292 CB CYS A 20 6.900 1.181 1.228 1.00 0.51 C ATOM 293 SG CYS A 20 5.828 1.970 -0.016 1.00 1.32 S ATOM 0 H CYS A 20 9.099 2.418 1.570 1.00 71.03 H new ATOM 0 HA CYS A 20 6.385 2.750 2.604 1.00 32.02 H new ATOM 0 HB2 CYS A 20 7.834 0.883 0.751 1.00 0.51 H new ATOM 0 HB3 CYS A 20 6.418 0.270 1.582 1.00 0.51 H new ATOM 0 HG CYS A 20 5.407 3.114 0.437 1.00 1.32 H new ATOM 298 N ILE A 21 6.324 0.988 4.408 1.00 63.32 N ATOM 299 CA ILE A 21 6.372 0.181 5.621 1.00 63.12 C ATOM 300 C ILE A 21 5.226 -0.824 5.658 1.00 21.23 C ATOM 301 O ILE A 21 4.221 -0.660 4.969 1.00 73.24 O ATOM 302 CB ILE A 21 6.311 1.060 6.884 1.00 21.41 C ATOM 303 CG1 ILE A 21 6.765 0.263 8.109 1.00 62.43 C ATOM 304 CG2 ILE A 21 4.903 1.597 7.088 1.00 55.23 C ATOM 305 CD1 ILE A 21 7.605 1.067 9.076 1.00 42.02 C ATOM 0 H ILE A 21 5.400 1.355 4.181 1.00 63.32 H new ATOM 0 HA ILE A 21 7.321 -0.355 5.607 1.00 63.12 H new ATOM 0 HB ILE A 21 6.986 1.906 6.753 1.00 21.41 H new ATOM 0 HG12 ILE A 21 5.887 -0.116 8.632 1.00 62.43 H new ATOM 0 HG13 ILE A 21 7.337 -0.603 7.777 1.00 62.43 H new ATOM 0 HG21 ILE A 21 4.876 2.216 7.985 1.00 55.23 H new ATOM 0 HG22 ILE A 21 4.613 2.196 6.225 1.00 55.23 H new ATOM 0 HG23 ILE A 21 4.209 0.764 7.201 1.00 55.23 H new ATOM 0 HD11 ILE A 21 7.891 0.438 9.919 1.00 42.02 H new ATOM 0 HD12 ILE A 21 8.502 1.424 8.569 1.00 42.02 H new ATOM 0 HD13 ILE A 21 7.029 1.919 9.437 1.00 42.02 H new ATOM 317 N ASN A 22 5.385 -1.864 6.470 1.00 33.34 N ATOM 318 CA ASN A 22 4.362 -2.896 6.599 1.00 22.24 C ATOM 319 C ASN A 22 2.967 -2.279 6.626 1.00 61.33 C ATOM 320 O ASN A 22 2.143 -2.546 5.751 1.00 13.22 O ATOM 321 CB ASN A 22 4.593 -3.717 7.870 1.00 3.50 C ATOM 322 CG ASN A 22 5.146 -2.878 9.007 1.00 75.42 C ATOM 323 OD1 ASN A 22 4.392 -2.280 9.775 1.00 72.22 O ATOM 324 ND2 ASN A 22 6.468 -2.831 9.119 1.00 71.41 N ATOM 0 H ASN A 22 6.212 -2.015 7.048 1.00 33.34 H new ATOM 0 HA ASN A 22 4.433 -3.553 5.732 1.00 22.24 H new ATOM 0 HB2 ASN A 22 3.653 -4.172 8.182 1.00 3.50 H new ATOM 0 HB3 ASN A 22 5.284 -4.531 7.653 1.00 3.50 H new ATOM 0 HD21 ASN A 22 6.898 -2.283 9.865 1.00 71.41 H new ATOM 0 HD22 ASN A 22 7.054 -3.343 8.460 1.00 71.41 H new ATOM 331 N SER A 23 2.710 -1.453 7.635 1.00 43.14 N ATOM 332 CA SER A 23 1.414 -0.800 7.777 1.00 22.12 C ATOM 333 C SER A 23 0.993 -0.137 6.469 1.00 4.44 C ATOM 334 O SER A 23 -0.168 -0.209 6.070 1.00 42.23 O ATOM 335 CB SER A 23 1.464 0.241 8.897 1.00 21.34 C ATOM 336 OG SER A 23 1.634 -0.378 10.161 1.00 52.10 O ATOM 0 H SER A 23 3.382 -1.220 8.366 1.00 43.14 H new ATOM 0 HA SER A 23 0.677 -1.562 8.031 1.00 22.12 H new ATOM 0 HB2 SER A 23 2.284 0.936 8.716 1.00 21.34 H new ATOM 0 HB3 SER A 23 0.544 0.826 8.896 1.00 21.34 H new ATOM 0 HG SER A 23 1.665 0.308 10.860 1.00 52.10 H new ATOM 342 N ASN A 24 1.947 0.510 5.808 1.00 45.24 N ATOM 343 CA ASN A 24 1.677 1.188 4.545 1.00 70.11 C ATOM 344 C ASN A 24 2.886 2.002 4.095 1.00 41.15 C ATOM 345 O ASN A 24 3.631 1.588 3.206 1.00 50.24 O ATOM 346 CB ASN A 24 0.456 2.100 4.683 1.00 45.20 C ATOM 347 CG ASN A 24 -0.765 1.543 3.977 1.00 4.11 C ATOM 348 OD1 ASN A 24 -1.796 1.293 4.601 1.00 11.31 O ATOM 349 ND2 ASN A 24 -0.653 1.345 2.669 1.00 43.43 N ATOM 0 H ASN A 24 2.914 0.579 6.126 1.00 45.24 H new ATOM 0 HA ASN A 24 1.472 0.429 3.790 1.00 70.11 H new ATOM 0 HB2 ASN A 24 0.229 2.241 5.740 1.00 45.20 H new ATOM 0 HB3 ASN A 24 0.692 3.083 4.274 1.00 45.20 H new ATOM 0 HD21 ASN A 24 -1.441 0.971 2.140 1.00 43.43 H new ATOM 0 HD22 ASN A 24 0.221 1.567 2.193 1.00 43.43 H new ATOM 356 N CYS A 25 3.075 3.162 4.714 1.00 5.14 N ATOM 357 CA CYS A 25 4.194 4.035 4.379 1.00 55.42 C ATOM 358 C CYS A 25 4.649 4.829 5.600 1.00 64.01 C ATOM 359 O CYS A 25 3.953 4.883 6.614 1.00 1.22 O ATOM 360 CB CYS A 25 3.800 4.993 3.253 1.00 54.05 C ATOM 361 SG CYS A 25 5.026 5.106 1.910 1.00 11.51 S ATOM 0 H CYS A 25 2.467 3.520 5.451 1.00 5.14 H new ATOM 0 HA CYS A 25 5.022 3.411 4.044 1.00 55.42 H new ATOM 0 HB2 CYS A 25 2.846 4.672 2.834 1.00 54.05 H new ATOM 0 HB3 CYS A 25 3.645 5.987 3.673 1.00 54.05 H new ATOM 0 HG CYS A 25 5.793 6.137 2.108 1.00 11.51 H new ATOM 366 N HIS A 26 5.823 5.444 5.495 1.00 63.32 N ATOM 367 CA HIS A 26 6.372 6.236 6.590 1.00 65.52 C ATOM 368 C HIS A 26 7.508 7.128 6.099 1.00 63.14 C ATOM 369 O HIS A 26 8.445 6.659 5.451 1.00 32.22 O ATOM 370 CB HIS A 26 6.874 5.320 7.707 1.00 1.43 C ATOM 371 CG HIS A 26 8.042 4.472 7.308 1.00 72.13 C ATOM 372 ND1 HIS A 26 8.187 3.939 6.044 1.00 24.35 N ATOM 373 CD2 HIS A 26 9.124 4.066 8.013 1.00 52.33 C ATOM 374 CE1 HIS A 26 9.307 3.240 5.990 1.00 5.41 C ATOM 375 NE2 HIS A 26 9.895 3.302 7.172 1.00 52.35 N ATOM 0 H HIS A 26 6.412 5.409 4.663 1.00 63.32 H new ATOM 0 HA HIS A 26 5.577 6.872 6.980 1.00 65.52 H new ATOM 0 HB2 HIS A 26 7.155 5.929 8.566 1.00 1.43 H new ATOM 0 HB3 HIS A 26 6.058 4.672 8.028 1.00 1.43 H new ATOM 0 HD1 HIS A 26 7.532 4.065 5.272 1.00 24.35 H new ATOM 0 HD2 HIS A 26 9.341 4.300 9.045 1.00 52.33 H new ATOM 0 HE1 HIS A 26 9.679 2.708 5.127 1.00 5.41 H new ATOM 383 N CYS A 27 7.419 8.417 6.410 1.00 74.32 N ATOM 384 CA CYS A 27 8.437 9.376 6.000 1.00 61.45 C ATOM 385 C CYS A 27 9.515 9.517 7.071 1.00 75.50 C ATOM 386 O CYS A 27 9.473 8.842 8.100 1.00 3.23 O ATOM 387 CB CYS A 27 7.801 10.738 5.718 1.00 13.33 C ATOM 388 SG CYS A 27 6.296 10.659 4.694 1.00 3.11 S ATOM 0 H CYS A 27 6.651 8.822 6.945 1.00 74.32 H new ATOM 0 HA CYS A 27 8.903 9.005 5.087 1.00 61.45 H new ATOM 0 HB2 CYS A 27 7.557 11.217 6.667 1.00 13.33 H new ATOM 0 HB3 CYS A 27 8.534 11.373 5.220 1.00 13.33 H new ATOM 393 N TYR A 28 10.477 10.397 6.821 1.00 2.15 N ATOM 394 CA TYR A 28 11.567 10.625 7.763 1.00 51.50 C ATOM 395 C TYR A 28 12.003 12.087 7.748 1.00 53.54 C ATOM 396 O TYR A 28 12.387 12.622 6.707 1.00 25.41 O ATOM 397 CB TYR A 28 12.756 9.724 7.428 1.00 60.34 C ATOM 398 CG TYR A 28 12.536 8.272 7.790 1.00 5.31 C ATOM 399 CD1 TYR A 28 11.786 7.437 6.971 1.00 11.52 C ATOM 400 CD2 TYR A 28 13.078 7.736 8.951 1.00 25.04 C ATOM 401 CE1 TYR A 28 11.582 6.111 7.299 1.00 70.15 C ATOM 402 CE2 TYR A 28 12.881 6.410 9.286 1.00 40.31 C ATOM 403 CZ TYR A 28 12.132 5.602 8.457 1.00 70.15 C ATOM 404 OH TYR A 28 11.932 4.281 8.787 1.00 53.20 O ATOM 0 H TYR A 28 10.525 10.964 5.975 1.00 2.15 H new ATOM 0 HA TYR A 28 11.206 10.382 8.762 1.00 51.50 H new ATOM 0 HB2 TYR A 28 12.966 9.796 6.361 1.00 60.34 H new ATOM 0 HB3 TYR A 28 13.638 10.091 7.952 1.00 60.34 H new ATOM 0 HD1 TYR A 28 11.355 7.832 6.063 1.00 11.52 H new ATOM 0 HD2 TYR A 28 13.664 8.367 9.603 1.00 25.04 H new ATOM 0 HE1 TYR A 28 10.995 5.476 6.652 1.00 70.15 H new ATOM 0 HE2 TYR A 28 13.311 6.009 10.192 1.00 40.31 H new ATOM 0 HH TYR A 28 11.508 3.817 8.035 1.00 53.20 H new ATOM 414 N TYR A 29 11.940 12.729 8.909 1.00 32.32 N ATOM 415 CA TYR A 29 12.326 14.129 9.031 1.00 52.41 C ATOM 416 C TYR A 29 13.688 14.263 9.705 1.00 62.44 C ATOM 417 O TYR A 29 14.723 14.013 9.089 1.00 71.22 O ATOM 418 CB TYR A 29 11.273 14.903 9.827 1.00 42.04 C ATOM 419 CG TYR A 29 9.852 14.579 9.425 1.00 11.03 C ATOM 420 CD1 TYR A 29 9.503 14.434 8.088 1.00 30.52 C ATOM 421 CD2 TYR A 29 8.858 14.419 10.383 1.00 52.53 C ATOM 422 CE1 TYR A 29 8.206 14.138 7.717 1.00 55.34 C ATOM 423 CE2 TYR A 29 7.558 14.123 10.020 1.00 22.34 C ATOM 424 CZ TYR A 29 7.237 13.983 8.686 1.00 10.33 C ATOM 425 OH TYR A 29 5.943 13.689 8.321 1.00 2.12 O ATOM 0 H TYR A 29 11.625 12.301 9.780 1.00 32.32 H new ATOM 0 HA TYR A 29 12.395 14.548 8.027 1.00 52.41 H new ATOM 0 HB2 TYR A 29 11.400 14.687 10.888 1.00 42.04 H new ATOM 0 HB3 TYR A 29 11.444 15.972 9.697 1.00 42.04 H new ATOM 0 HD1 TYR A 29 10.259 14.555 7.326 1.00 30.52 H new ATOM 0 HD2 TYR A 29 9.106 14.528 11.429 1.00 52.53 H new ATOM 0 HE1 TYR A 29 7.952 14.028 6.673 1.00 55.34 H new ATOM 0 HE2 TYR A 29 6.797 14.002 10.777 1.00 22.34 H new ATOM 0 HH TYR A 29 5.386 13.612 9.124 1.00 2.12 H new