USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 20 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 TYR OH : rot 180:sc= -0.102 USER MOD Set 2.1: A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.254 X(o=-0.25,f=-0.00017) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -130:sc= 0.231! USER MOD Single : A 28 HIS : no HD1:sc= -0.0117 X(o=-0.012,f=-0.084) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.492 5.274 2.033 1.00 0.00 N ATOM 19 CA CYS A 2 8.191 4.715 1.549 1.00 0.00 C ATOM 20 C CYS A 2 7.411 4.089 2.712 1.00 0.00 C ATOM 21 O CYS A 2 7.913 3.966 3.815 1.00 0.00 O ATOM 22 CB CYS A 2 8.568 3.652 0.510 1.00 0.00 C ATOM 23 SG CYS A 2 9.634 2.395 1.263 1.00 0.00 S ATOM 0 HA CYS A 2 7.549 5.485 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.667 3.185 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.082 4.120 -0.330 1.00 0.00 H new ATOM 28 N LEU A 3 6.186 3.693 2.471 1.00 0.00 N ATOM 29 CA LEU A 3 5.365 3.075 3.558 1.00 0.00 C ATOM 30 C LEU A 3 5.403 1.546 3.443 1.00 0.00 C ATOM 31 O LEU A 3 4.948 0.979 2.467 1.00 0.00 O ATOM 32 CB LEU A 3 3.943 3.597 3.328 1.00 0.00 C ATOM 33 CG LEU A 3 3.899 5.112 3.563 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.708 5.712 2.811 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.752 5.392 5.061 1.00 0.00 C ATOM 0 H LEU A 3 5.718 3.771 1.568 1.00 0.00 H new ATOM 0 HA LEU A 3 5.735 3.329 4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.622 3.368 2.312 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.249 3.095 4.002 1.00 0.00 H new ATOM 0 HG LEU A 3 4.822 5.563 3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.677 6.789 2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.814 5.513 1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.784 5.262 3.174 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.721 6.469 5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.830 4.941 5.427 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.601 4.966 5.596 1.00 0.00 H new ATOM 47 N GLY A 4 5.948 0.874 4.428 1.00 0.00 N ATOM 48 CA GLY A 4 6.020 -0.619 4.374 1.00 0.00 C ATOM 49 C GLY A 4 4.671 -1.222 4.777 1.00 0.00 C ATOM 50 O GLY A 4 3.646 -0.568 4.715 1.00 0.00 O ATOM 0 H GLY A 4 6.346 1.296 5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.287 -0.943 3.368 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.803 -0.978 5.042 1.00 0.00 H new ATOM 54 N PHE A 5 4.662 -2.465 5.189 1.00 0.00 N ATOM 55 CA PHE A 5 3.376 -3.114 5.595 1.00 0.00 C ATOM 56 C PHE A 5 2.848 -2.485 6.891 1.00 0.00 C ATOM 57 O PHE A 5 3.606 -2.131 7.775 1.00 0.00 O ATOM 58 CB PHE A 5 3.718 -4.591 5.813 1.00 0.00 C ATOM 59 CG PHE A 5 2.453 -5.422 5.777 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.621 -5.390 4.649 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.116 -6.230 6.870 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.455 -6.164 4.617 1.00 0.00 C ATOM 63 CE2 PHE A 5 0.949 -7.002 6.837 1.00 0.00 C ATOM 64 CZ PHE A 5 0.119 -6.970 5.710 1.00 0.00 C ATOM 0 H PHE A 5 5.488 -3.059 5.262 1.00 0.00 H new ATOM 0 HA PHE A 5 2.599 -2.987 4.842 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.409 -4.931 5.042 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.221 -4.719 6.771 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.880 -4.768 3.805 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.757 -6.257 7.739 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.186 -6.139 3.748 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.689 -7.623 7.682 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.780 -7.567 5.684 1.00 0.00 H new ATOM 74 N GLY A 6 1.552 -2.341 7.000 1.00 0.00 N ATOM 75 CA GLY A 6 0.957 -1.732 8.227 1.00 0.00 C ATOM 76 C GLY A 6 1.123 -0.210 8.175 1.00 0.00 C ATOM 77 O GLY A 6 1.378 0.427 9.180 1.00 0.00 O ATOM 0 H GLY A 6 0.877 -2.621 6.288 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.099 -1.991 8.299 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.444 -2.131 9.117 1.00 0.00 H new ATOM 81 N LYS A 7 0.981 0.374 7.010 1.00 0.00 N ATOM 82 CA LYS A 7 1.130 1.856 6.881 1.00 0.00 C ATOM 83 C LYS A 7 0.065 2.405 5.928 1.00 0.00 C ATOM 84 O LYS A 7 -0.105 1.913 4.828 1.00 0.00 O ATOM 85 CB LYS A 7 2.531 2.069 6.300 1.00 0.00 C ATOM 86 CG LYS A 7 3.575 1.988 7.419 1.00 0.00 C ATOM 87 CD LYS A 7 3.710 3.354 8.096 1.00 0.00 C ATOM 88 CE LYS A 7 4.288 3.173 9.502 1.00 0.00 C ATOM 89 NZ LYS A 7 4.365 4.550 10.071 1.00 0.00 N ATOM 0 H LYS A 7 0.768 -0.114 6.140 1.00 0.00 H new ATOM 0 HA LYS A 7 1.006 2.370 7.834 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.739 1.314 5.541 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.587 3.040 5.808 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.281 1.236 8.151 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.537 1.677 7.011 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.358 4.002 7.506 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.737 3.842 8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.651 2.530 10.110 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.272 2.706 9.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.753 4.506 11.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.983 5.138 9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.413 4.968 10.099 1.00 0.00 H new ATOM 103 N GLY A 8 -0.653 3.419 6.343 1.00 0.00 N ATOM 104 CA GLY A 8 -1.712 4.004 5.467 1.00 0.00 C ATOM 105 C GLY A 8 -1.086 4.537 4.173 1.00 0.00 C ATOM 106 O GLY A 8 0.040 4.999 4.162 1.00 0.00 O ATOM 0 H GLY A 8 -0.550 3.867 7.253 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.461 3.248 5.234 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.225 4.810 5.991 1.00 0.00 H new ATOM 110 N CYS A 9 -1.810 4.472 3.085 1.00 0.00 N ATOM 111 CA CYS A 9 -1.269 4.970 1.782 1.00 0.00 C ATOM 112 C CYS A 9 -2.366 5.692 0.988 1.00 0.00 C ATOM 113 O CYS A 9 -3.488 5.828 1.442 1.00 0.00 O ATOM 114 CB CYS A 9 -0.799 3.717 1.032 1.00 0.00 C ATOM 115 SG CYS A 9 -2.178 2.556 0.851 1.00 0.00 S ATOM 0 H CYS A 9 -2.756 4.094 3.042 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.459 5.685 1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.413 3.993 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.019 3.243 1.575 1.00 0.00 H new ATOM 120 N ASN A 10 -2.047 6.150 -0.197 1.00 0.00 N ATOM 121 CA ASN A 10 -3.065 6.861 -1.030 1.00 0.00 C ATOM 122 C ASN A 10 -3.310 6.090 -2.334 1.00 0.00 C ATOM 123 O ASN A 10 -2.374 5.655 -2.979 1.00 0.00 O ATOM 124 CB ASN A 10 -2.453 8.236 -1.318 1.00 0.00 C ATOM 125 CG ASN A 10 -3.489 9.330 -1.037 1.00 0.00 C ATOM 126 OD1 ASN A 10 -3.533 9.876 0.048 1.00 0.00 O ATOM 127 ND2 ASN A 10 -4.334 9.674 -1.973 1.00 0.00 N ATOM 0 H ASN A 10 -1.125 6.062 -0.624 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.028 6.945 -0.527 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.570 8.389 -0.697 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.126 8.289 -2.356 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.028 10.399 -1.792 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.299 9.217 -2.884 1.00 0.00 H new ATOM 134 N PRO A 11 -4.568 5.948 -2.683 1.00 0.00 N ATOM 135 CA PRO A 11 -4.935 5.224 -3.927 1.00 0.00 C ATOM 136 C PRO A 11 -4.538 6.052 -5.155 1.00 0.00 C ATOM 137 O PRO A 11 -3.969 5.538 -6.098 1.00 0.00 O ATOM 138 CB PRO A 11 -6.452 5.068 -3.820 1.00 0.00 C ATOM 139 CG PRO A 11 -6.891 6.174 -2.915 1.00 0.00 C ATOM 140 CD PRO A 11 -5.752 6.443 -1.966 1.00 0.00 C ATOM 0 HA PRO A 11 -4.431 4.264 -4.038 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.927 5.146 -4.798 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.721 4.094 -3.412 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.135 7.068 -3.489 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.790 5.891 -2.368 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.665 7.505 -1.737 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.891 5.923 -1.018 1.00 0.00 H new ATOM 148 N SER A 12 -4.815 7.333 -5.143 1.00 0.00 N ATOM 149 CA SER A 12 -4.433 8.191 -6.304 1.00 0.00 C ATOM 150 C SER A 12 -2.921 8.449 -6.281 1.00 0.00 C ATOM 151 O SER A 12 -2.262 8.407 -7.302 1.00 0.00 O ATOM 152 CB SER A 12 -5.206 9.495 -6.113 1.00 0.00 C ATOM 153 OG SER A 12 -5.220 10.215 -7.338 1.00 0.00 O ATOM 0 H SER A 12 -5.288 7.819 -4.381 1.00 0.00 H new ATOM 0 HA SER A 12 -4.667 7.725 -7.261 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.225 9.283 -5.790 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.742 10.095 -5.330 1.00 0.00 H new ATOM 0 HG SER A 12 -5.717 11.052 -7.220 1.00 0.00 H new ATOM 159 N ASN A 13 -2.371 8.704 -5.116 1.00 0.00 N ATOM 160 CA ASN A 13 -0.903 8.954 -5.011 1.00 0.00 C ATOM 161 C ASN A 13 -0.227 7.767 -4.311 1.00 0.00 C ATOM 162 O ASN A 13 0.265 7.881 -3.203 1.00 0.00 O ATOM 163 CB ASN A 13 -0.769 10.232 -4.175 1.00 0.00 C ATOM 164 CG ASN A 13 0.512 10.970 -4.575 1.00 0.00 C ATOM 165 OD1 ASN A 13 1.578 10.676 -4.072 1.00 0.00 O ATOM 166 ND2 ASN A 13 0.452 11.925 -5.465 1.00 0.00 N ATOM 0 H ASN A 13 -2.880 8.749 -4.233 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.426 9.066 -5.985 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.636 10.874 -4.331 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.743 9.984 -3.114 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.300 12.423 -5.737 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.443 12.173 -5.888 1.00 0.00 H new ATOM 173 N ASP A 14 -0.206 6.625 -4.954 1.00 0.00 N ATOM 174 CA ASP A 14 0.431 5.419 -4.338 1.00 0.00 C ATOM 175 C ASP A 14 1.914 5.684 -4.049 1.00 0.00 C ATOM 176 O ASP A 14 2.677 6.030 -4.931 1.00 0.00 O ATOM 177 CB ASP A 14 0.276 4.310 -5.383 1.00 0.00 C ATOM 178 CG ASP A 14 0.546 2.948 -4.735 1.00 0.00 C ATOM 179 OD1 ASP A 14 1.700 2.664 -4.453 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.405 2.213 -4.534 1.00 0.00 O ATOM 0 H ASP A 14 -0.604 6.476 -5.881 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.031 5.152 -3.388 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.730 4.331 -5.803 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.969 4.475 -6.208 1.00 0.00 H new ATOM 185 N GLN A 15 2.320 5.523 -2.815 1.00 0.00 N ATOM 186 CA GLN A 15 3.749 5.764 -2.454 1.00 0.00 C ATOM 187 C GLN A 15 4.207 4.748 -1.395 1.00 0.00 C ATOM 188 O GLN A 15 4.860 5.095 -0.427 1.00 0.00 O ATOM 189 CB GLN A 15 3.779 7.193 -1.899 1.00 0.00 C ATOM 190 CG GLN A 15 5.027 7.914 -2.416 1.00 0.00 C ATOM 191 CD GLN A 15 4.654 9.330 -2.862 1.00 0.00 C ATOM 192 OE1 GLN A 15 4.643 10.247 -2.064 1.00 0.00 O ATOM 193 NE2 GLN A 15 4.349 9.551 -4.114 1.00 0.00 N ATOM 0 H GLN A 15 1.722 5.234 -2.041 1.00 0.00 H new ATOM 0 HA GLN A 15 4.421 5.649 -3.304 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.882 7.732 -2.204 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.783 7.172 -0.809 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.785 7.956 -1.634 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.459 7.361 -3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.358 8.782 -4.784 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.102 10.492 -4.420 1.00 0.00 H new ATOM 202 N CYS A 16 3.869 3.493 -1.576 1.00 0.00 N ATOM 203 CA CYS A 16 4.280 2.448 -0.587 1.00 0.00 C ATOM 204 C CYS A 16 5.667 1.891 -0.940 1.00 0.00 C ATOM 205 O CYS A 16 6.230 2.209 -1.971 1.00 0.00 O ATOM 206 CB CYS A 16 3.217 1.352 -0.702 1.00 0.00 C ATOM 207 SG CYS A 16 2.302 1.227 0.854 1.00 0.00 S ATOM 0 H CYS A 16 3.326 3.148 -2.367 1.00 0.00 H new ATOM 0 HA CYS A 16 4.349 2.846 0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.533 1.579 -1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.688 0.397 -0.936 1.00 0.00 H new ATOM 212 N CYS A 17 6.221 1.063 -0.088 1.00 0.00 N ATOM 213 CA CYS A 17 7.573 0.482 -0.367 1.00 0.00 C ATOM 214 C CYS A 17 7.482 -0.584 -1.464 1.00 0.00 C ATOM 215 O CYS A 17 6.648 -1.470 -1.416 1.00 0.00 O ATOM 216 CB CYS A 17 8.022 -0.155 0.951 1.00 0.00 C ATOM 217 SG CYS A 17 8.345 1.137 2.178 1.00 0.00 S ATOM 0 H CYS A 17 5.795 0.764 0.789 1.00 0.00 H new ATOM 0 HA CYS A 17 8.274 1.241 -0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.252 -0.834 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.921 -0.750 0.790 1.00 0.00 H new ATOM 222 N LYS A 18 8.340 -0.503 -2.450 1.00 0.00 N ATOM 223 CA LYS A 18 8.319 -1.510 -3.556 1.00 0.00 C ATOM 224 C LYS A 18 9.238 -2.701 -3.231 1.00 0.00 C ATOM 225 O LYS A 18 9.518 -3.522 -4.084 1.00 0.00 O ATOM 226 CB LYS A 18 8.833 -0.760 -4.790 1.00 0.00 C ATOM 227 CG LYS A 18 7.650 -0.340 -5.670 1.00 0.00 C ATOM 228 CD LYS A 18 7.053 -1.572 -6.359 1.00 0.00 C ATOM 229 CE LYS A 18 7.220 -1.449 -7.877 1.00 0.00 C ATOM 230 NZ LYS A 18 5.946 -1.965 -8.456 1.00 0.00 N ATOM 0 H LYS A 18 9.056 0.218 -2.537 1.00 0.00 H new ATOM 0 HA LYS A 18 7.321 -1.920 -3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.400 0.119 -4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.513 -1.396 -5.357 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.890 0.153 -5.063 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.979 0.382 -6.417 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.547 -2.475 -6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.997 -1.665 -6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.395 -0.414 -8.171 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.074 -2.028 -8.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.989 -1.911 -9.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.809 -2.954 -8.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.150 -1.390 -8.112 1.00 0.00 H new ATOM 244 N SER A 19 9.708 -2.804 -2.008 1.00 0.00 N ATOM 245 CA SER A 19 10.604 -3.943 -1.636 1.00 0.00 C ATOM 246 C SER A 19 9.825 -5.266 -1.673 1.00 0.00 C ATOM 247 O SER A 19 10.321 -6.270 -2.147 1.00 0.00 O ATOM 248 CB SER A 19 11.075 -3.633 -0.213 1.00 0.00 C ATOM 249 OG SER A 19 12.146 -4.504 0.129 1.00 0.00 O ATOM 0 H SER A 19 9.509 -2.147 -1.253 1.00 0.00 H new ATOM 0 HA SER A 19 11.442 -4.050 -2.325 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.399 -2.595 -0.143 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.251 -3.758 0.490 1.00 0.00 H new ATOM 0 HG SER A 19 12.451 -4.306 1.039 1.00 0.00 H new ATOM 255 N SER A 20 8.609 -5.269 -1.181 1.00 0.00 N ATOM 256 CA SER A 20 7.791 -6.524 -1.190 1.00 0.00 C ATOM 257 C SER A 20 6.616 -6.401 -2.175 1.00 0.00 C ATOM 258 O SER A 20 5.663 -7.156 -2.103 1.00 0.00 O ATOM 259 CB SER A 20 7.275 -6.671 0.242 1.00 0.00 C ATOM 260 OG SER A 20 8.303 -7.214 1.060 1.00 0.00 O ATOM 0 H SER A 20 8.147 -4.456 -0.773 1.00 0.00 H new ATOM 0 HA SER A 20 8.375 -7.388 -1.508 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.961 -5.701 0.629 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.399 -7.320 0.260 1.00 0.00 H new ATOM 0 HG SER A 20 7.975 -7.308 1.979 1.00 0.00 H new ATOM 266 N ASN A 21 6.680 -5.459 -3.094 1.00 0.00 N ATOM 267 CA ASN A 21 5.577 -5.275 -4.091 1.00 0.00 C ATOM 268 C ASN A 21 4.223 -5.123 -3.381 1.00 0.00 C ATOM 269 O ASN A 21 3.334 -5.943 -3.531 1.00 0.00 O ATOM 270 CB ASN A 21 5.604 -6.535 -4.961 1.00 0.00 C ATOM 271 CG ASN A 21 4.884 -6.256 -6.282 1.00 0.00 C ATOM 272 OD1 ASN A 21 3.794 -6.743 -6.507 1.00 0.00 O ATOM 273 ND2 ASN A 21 5.447 -5.481 -7.169 1.00 0.00 N ATOM 0 H ASN A 21 7.457 -4.806 -3.194 1.00 0.00 H new ATOM 0 HA ASN A 21 5.713 -4.373 -4.687 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.634 -6.836 -5.152 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.122 -7.361 -4.439 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.972 -5.285 -8.050 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.362 -5.072 -6.981 1.00 0.00 H new ATOM 280 N LEU A 22 4.062 -4.075 -2.614 1.00 0.00 N ATOM 281 CA LEU A 22 2.769 -3.859 -1.895 1.00 0.00 C ATOM 282 C LEU A 22 1.884 -2.884 -2.677 1.00 0.00 C ATOM 283 O LEU A 22 2.363 -2.107 -3.483 1.00 0.00 O ATOM 284 CB LEU A 22 3.157 -3.259 -0.543 1.00 0.00 C ATOM 285 CG LEU A 22 3.695 -4.362 0.371 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.842 -3.807 1.218 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.572 -4.855 1.288 1.00 0.00 C ATOM 0 H LEU A 22 4.770 -3.359 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 22 2.204 -4.784 -1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.912 -2.485 -0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.292 -2.782 -0.084 1.00 0.00 H new ATOM 0 HG LEU A 22 4.060 -5.192 -0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.226 -4.592 1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.640 -3.455 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.478 -2.978 1.825 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.953 -5.641 1.940 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.207 -4.026 1.894 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.755 -5.250 0.683 1.00 0.00 H new ATOM 299 N VAL A 23 0.597 -2.917 -2.440 1.00 0.00 N ATOM 300 CA VAL A 23 -0.328 -1.991 -3.165 1.00 0.00 C ATOM 301 C VAL A 23 -1.232 -1.252 -2.170 1.00 0.00 C ATOM 302 O VAL A 23 -1.411 -1.678 -1.043 1.00 0.00 O ATOM 303 CB VAL A 23 -1.159 -2.883 -4.101 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.242 -3.537 -5.136 1.00 0.00 C ATOM 305 CG2 VAL A 23 -1.873 -3.975 -3.294 1.00 0.00 C ATOM 0 H VAL A 23 0.146 -3.545 -1.775 1.00 0.00 H new ATOM 0 HA VAL A 23 0.216 -1.228 -3.722 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.903 -2.267 -4.606 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.833 -4.169 -5.798 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.256 -2.764 -5.721 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.506 -4.145 -4.627 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.459 -4.601 -3.967 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.134 -4.589 -2.779 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.534 -3.512 -2.561 1.00 0.00 H new ATOM 315 N CYS A 24 -1.800 -0.146 -2.579 1.00 0.00 N ATOM 316 CA CYS A 24 -2.691 0.627 -1.661 1.00 0.00 C ATOM 317 C CYS A 24 -4.136 0.139 -1.788 1.00 0.00 C ATOM 318 O CYS A 24 -4.674 0.042 -2.875 1.00 0.00 O ATOM 319 CB CYS A 24 -2.573 2.083 -2.118 1.00 0.00 C ATOM 320 SG CYS A 24 -3.160 3.180 -0.802 1.00 0.00 S ATOM 0 H CYS A 24 -1.685 0.255 -3.510 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.407 0.506 -0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.537 2.315 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.158 2.239 -3.024 1.00 0.00 H new ATOM 325 N SER A 25 -4.767 -0.167 -0.682 1.00 0.00 N ATOM 326 CA SER A 25 -6.182 -0.650 -0.730 1.00 0.00 C ATOM 327 C SER A 25 -7.156 0.535 -0.648 1.00 0.00 C ATOM 328 O SER A 25 -6.751 1.683 -0.659 1.00 0.00 O ATOM 329 CB SER A 25 -6.332 -1.563 0.488 1.00 0.00 C ATOM 330 OG SER A 25 -6.355 -0.777 1.671 1.00 0.00 O ATOM 0 H SER A 25 -4.364 -0.103 0.253 1.00 0.00 H new ATOM 0 HA SER A 25 -6.407 -1.174 -1.659 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.250 -2.145 0.408 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.506 -2.273 0.527 1.00 0.00 H new ATOM 0 HG SER A 25 -5.715 -1.141 2.318 1.00 0.00 H new ATOM 336 N ARG A 26 -8.435 0.262 -0.572 1.00 0.00 N ATOM 337 CA ARG A 26 -9.440 1.368 -0.495 1.00 0.00 C ATOM 338 C ARG A 26 -10.218 1.299 0.826 1.00 0.00 C ATOM 339 O ARG A 26 -10.416 2.302 1.485 1.00 0.00 O ATOM 340 CB ARG A 26 -10.377 1.137 -1.685 1.00 0.00 C ATOM 341 CG ARG A 26 -9.963 2.042 -2.849 1.00 0.00 C ATOM 342 CD ARG A 26 -10.897 3.254 -2.916 1.00 0.00 C ATOM 343 NE ARG A 26 -12.122 2.764 -3.613 1.00 0.00 N ATOM 344 CZ ARG A 26 -13.126 3.573 -3.816 1.00 0.00 C ATOM 345 NH1 ARG A 26 -14.075 3.675 -2.922 1.00 0.00 N ATOM 346 NH2 ARG A 26 -13.183 4.276 -4.917 1.00 0.00 N ATOM 0 H ARG A 26 -8.827 -0.680 -0.560 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.970 2.351 -0.529 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.339 0.092 -1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.407 1.347 -1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.932 2.371 -2.718 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.003 1.487 -3.786 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.133 3.625 -1.919 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.436 4.077 -3.462 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.175 1.796 -3.931 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -14.031 3.122 -2.066 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.859 4.307 -3.081 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.444 4.191 -5.615 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.967 4.909 -5.078 1.00 0.00 H new ATOM 360 N ALA A 27 -10.657 0.126 1.218 1.00 0.00 N ATOM 361 CA ALA A 27 -11.421 -0.007 2.500 1.00 0.00 C ATOM 362 C ALA A 27 -10.545 0.403 3.687 1.00 0.00 C ATOM 363 O ALA A 27 -10.965 1.151 4.550 1.00 0.00 O ATOM 364 CB ALA A 27 -11.798 -1.486 2.596 1.00 0.00 C ATOM 0 H ALA A 27 -10.519 -0.745 0.705 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.301 0.636 2.519 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.361 -1.659 3.513 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.409 -1.762 1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.892 -2.092 2.607 1.00 0.00 H new ATOM 370 N HIS A 28 -9.331 -0.080 3.731 1.00 0.00 N ATOM 371 CA HIS A 28 -8.413 0.278 4.857 1.00 0.00 C ATOM 372 C HIS A 28 -7.415 1.363 4.417 1.00 0.00 C ATOM 373 O HIS A 28 -6.824 2.033 5.242 1.00 0.00 O ATOM 374 CB HIS A 28 -7.686 -1.023 5.210 1.00 0.00 C ATOM 375 CG HIS A 28 -8.675 -2.017 5.762 1.00 0.00 C ATOM 376 ND1 HIS A 28 -9.627 -1.665 6.709 1.00 0.00 N ATOM 377 CD2 HIS A 28 -8.873 -3.351 5.509 1.00 0.00 C ATOM 378 CE1 HIS A 28 -10.346 -2.767 6.988 1.00 0.00 C ATOM 379 NE2 HIS A 28 -9.928 -3.823 6.284 1.00 0.00 N ATOM 0 H HIS A 28 -8.933 -0.709 3.034 1.00 0.00 H new ATOM 0 HA HIS A 28 -8.953 0.684 5.713 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.199 -1.432 4.325 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.903 -0.827 5.943 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.298 -3.944 4.814 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.162 -2.795 7.695 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.302 -4.772 6.309 1.00 0.00 H new ATOM 387 N ARG A 29 -7.232 1.542 3.124 1.00 0.00 N ATOM 388 CA ARG A 29 -6.282 2.584 2.612 1.00 0.00 C ATOM 389 C ARG A 29 -4.893 2.414 3.248 1.00 0.00 C ATOM 390 O ARG A 29 -4.390 3.298 3.917 1.00 0.00 O ATOM 391 CB ARG A 29 -6.909 3.928 3.003 1.00 0.00 C ATOM 392 CG ARG A 29 -6.892 4.870 1.797 1.00 0.00 C ATOM 393 CD ARG A 29 -8.003 5.910 1.947 1.00 0.00 C ATOM 394 NE ARG A 29 -8.051 6.619 0.636 1.00 0.00 N ATOM 395 CZ ARG A 29 -8.165 7.920 0.599 1.00 0.00 C ATOM 396 NH1 ARG A 29 -9.350 8.473 0.594 1.00 0.00 N ATOM 397 NH2 ARG A 29 -7.092 8.667 0.575 1.00 0.00 N ATOM 0 H ARG A 29 -7.706 1.005 2.398 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.134 2.508 1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.933 3.778 3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.357 4.371 3.832 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.924 5.365 1.722 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.032 4.303 0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.958 5.437 2.174 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.788 6.602 2.762 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.995 6.088 -0.233 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.186 7.889 0.619 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.439 9.489 0.565 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.169 8.234 0.585 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.178 9.683 0.546 1.00 0.00 H new ATOM 411 N TRP A 30 -4.274 1.281 3.039 1.00 0.00 N ATOM 412 CA TRP A 30 -2.919 1.038 3.625 1.00 0.00 C ATOM 413 C TRP A 30 -2.112 0.081 2.734 1.00 0.00 C ATOM 414 O TRP A 30 -2.592 -0.394 1.719 1.00 0.00 O ATOM 415 CB TRP A 30 -3.181 0.418 5.008 1.00 0.00 C ATOM 416 CG TRP A 30 -3.631 -1.004 4.860 1.00 0.00 C ATOM 417 CD1 TRP A 30 -4.747 -1.401 4.209 1.00 0.00 C ATOM 418 CD2 TRP A 30 -3.000 -2.216 5.362 1.00 0.00 C ATOM 419 NE1 TRP A 30 -4.839 -2.778 4.272 1.00 0.00 N ATOM 420 CE2 TRP A 30 -3.786 -3.327 4.975 1.00 0.00 C ATOM 421 CE3 TRP A 30 -1.833 -2.458 6.108 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -3.427 -4.631 5.314 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -1.469 -3.770 6.452 1.00 0.00 C ATOM 424 CH2 TRP A 30 -2.264 -4.853 6.055 1.00 0.00 C ATOM 0 H TRP A 30 -4.649 0.510 2.486 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.334 1.955 3.702 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.274 0.459 5.611 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.941 0.995 5.535 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.453 -0.747 3.719 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.592 -3.322 3.851 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.213 -1.630 6.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.043 -5.463 5.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.571 -3.945 7.026 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.978 -5.860 6.322 1.00 0.00 H new ATOM 435 N CYS A 31 -0.891 -0.204 3.113 1.00 0.00 N ATOM 436 CA CYS A 31 -0.041 -1.128 2.303 1.00 0.00 C ATOM 437 C CYS A 31 -0.467 -2.582 2.538 1.00 0.00 C ATOM 438 O CYS A 31 -0.298 -3.121 3.615 1.00 0.00 O ATOM 439 CB CYS A 31 1.387 -0.900 2.801 1.00 0.00 C ATOM 440 SG CYS A 31 2.498 -0.712 1.386 1.00 0.00 S ATOM 0 H CYS A 31 -0.445 0.166 3.953 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.132 -0.939 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.427 -0.010 3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.706 -1.740 3.418 1.00 0.00 H new ATOM 445 N LYS A 32 -1.019 -3.214 1.533 1.00 0.00 N ATOM 446 CA LYS A 32 -1.463 -4.635 1.682 1.00 0.00 C ATOM 447 C LYS A 32 -0.812 -5.512 0.603 1.00 0.00 C ATOM 448 O LYS A 32 -0.231 -5.018 -0.345 1.00 0.00 O ATOM 449 CB LYS A 32 -2.987 -4.603 1.509 1.00 0.00 C ATOM 450 CG LYS A 32 -3.350 -4.056 0.121 1.00 0.00 C ATOM 451 CD LYS A 32 -4.389 -4.967 -0.538 1.00 0.00 C ATOM 452 CE LYS A 32 -5.249 -4.145 -1.505 1.00 0.00 C ATOM 453 NZ LYS A 32 -5.721 -5.116 -2.533 1.00 0.00 N ATOM 0 H LYS A 32 -1.182 -2.806 0.612 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.176 -5.056 2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.396 -5.606 1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.435 -3.980 2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.744 -3.044 0.210 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.457 -3.996 -0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.892 -5.775 -1.074 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.018 -5.429 0.223 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.088 -3.681 -0.988 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.671 -3.341 -1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.316 -4.623 -3.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.901 -5.537 -3.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.275 -5.866 -2.073 1.00 0.00 H new ATOM 467 N TYR A 33 -0.911 -6.810 0.743 1.00 0.00 N ATOM 468 CA TYR A 33 -0.304 -7.727 -0.272 1.00 0.00 C ATOM 469 C TYR A 33 -1.327 -8.059 -1.366 1.00 0.00 C ATOM 470 O TYR A 33 -2.505 -7.786 -1.231 1.00 0.00 O ATOM 471 CB TYR A 33 0.082 -8.988 0.507 1.00 0.00 C ATOM 472 CG TYR A 33 1.522 -8.883 0.950 1.00 0.00 C ATOM 473 CD1 TYR A 33 1.854 -8.117 2.074 1.00 0.00 C ATOM 474 CD2 TYR A 33 2.525 -9.552 0.236 1.00 0.00 C ATOM 475 CE1 TYR A 33 3.189 -8.018 2.483 1.00 0.00 C ATOM 476 CE2 TYR A 33 3.860 -9.452 0.646 1.00 0.00 C ATOM 477 CZ TYR A 33 4.192 -8.685 1.770 1.00 0.00 C ATOM 478 OH TYR A 33 5.509 -8.587 2.174 1.00 0.00 O ATOM 0 H TYR A 33 -1.386 -7.275 1.516 1.00 0.00 H new ATOM 0 HA TYR A 33 0.557 -7.279 -0.769 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.569 -9.107 1.373 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.054 -9.871 -0.118 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.081 -7.603 2.625 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.269 -10.144 -0.630 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.445 -7.426 3.349 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.634 -9.966 0.096 1.00 0.00 H new ATOM 0 HH TYR A 33 6.076 -9.111 1.570 1.00 0.00 H new