USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 201 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0141) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0423 X(o=-0.042,f=-0.0069) USER MOD Single : A 12 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.096) USER MOD Single : A 14 HIS : no HD1:sc= -0.395 X(o=-0.39,f=-0.073) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -125:sc= -0.146 (180deg=-1.32) USER MOD Single : A 26 SER OG : rot -48:sc= 1.07 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -0.874 1.764 -6.100 1.00 72.33 N ATOM 32 CA CYS A 3 -0.934 2.763 -7.161 1.00 43.33 C ATOM 33 C CYS A 3 -2.370 2.969 -7.634 1.00 43.21 C ATOM 34 O CYS A 3 -3.203 2.070 -7.531 1.00 42.34 O ATOM 35 CB CYS A 3 -0.053 2.340 -8.338 1.00 55.12 C ATOM 36 SG CYS A 3 -0.342 0.635 -8.909 1.00 33.24 S ATOM 0 HA CYS A 3 -0.564 3.706 -6.759 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.223 3.024 -9.169 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.993 2.443 -8.050 1.00 55.12 H new ATOM 41 N ALA A 4 -2.650 4.160 -8.153 1.00 13.20 N ATOM 42 CA ALA A 4 -3.983 4.484 -8.644 1.00 44.14 C ATOM 43 C ALA A 4 -4.151 4.060 -10.099 1.00 41.44 C ATOM 44 O ALA A 4 -3.181 4.008 -10.855 1.00 21.54 O ATOM 45 CB ALA A 4 -4.255 5.974 -8.492 1.00 44.33 C ATOM 0 H ALA A 4 -1.971 4.916 -8.244 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.707 3.931 -8.046 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.254 6.201 -8.863 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.187 6.251 -7.440 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.519 6.538 -9.064 1.00 44.33 H new ATOM 51 N GLU A 5 -5.387 3.757 -10.485 1.00 12.14 N ATOM 52 CA GLU A 5 -5.678 3.337 -11.850 1.00 52.13 C ATOM 53 C GLU A 5 -6.181 4.511 -12.685 1.00 43.43 C ATOM 54 O GLU A 5 -6.275 5.638 -12.199 1.00 3.31 O ATOM 55 CB GLU A 5 -6.720 2.215 -11.849 1.00 55.21 C ATOM 56 CG GLU A 5 -6.148 0.855 -11.485 1.00 31.41 C ATOM 57 CD GLU A 5 -7.219 -0.140 -11.085 1.00 24.33 C ATOM 58 OE1 GLU A 5 -8.124 -0.398 -11.906 1.00 0.02 O ATOM 59 OE2 GLU A 5 -7.155 -0.659 -9.951 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.201 3.795 -9.872 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.754 2.967 -12.295 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.513 2.467 -11.144 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.178 2.155 -12.836 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.590 0.461 -12.334 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.440 0.971 -10.664 1.00 31.41 H new ATOM 66 N LYS A 6 -6.501 4.238 -13.945 1.00 53.43 N ATOM 67 CA LYS A 6 -6.994 5.269 -14.851 1.00 22.21 C ATOM 68 C LYS A 6 -8.264 5.912 -14.302 1.00 10.44 C ATOM 69 O LYS A 6 -9.253 5.230 -14.041 1.00 72.14 O ATOM 70 CB LYS A 6 -7.267 4.674 -16.234 1.00 73.14 C ATOM 71 CG LYS A 6 -7.984 5.628 -17.175 1.00 4.13 C ATOM 72 CD LYS A 6 -8.194 5.005 -18.546 1.00 53.41 C ATOM 73 CE LYS A 6 -6.921 5.046 -19.377 1.00 41.42 C ATOM 74 NZ LYS A 6 -6.662 6.405 -19.929 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.428 3.310 -14.363 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.227 6.038 -14.939 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.321 4.375 -16.685 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -7.866 3.770 -16.120 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.948 5.905 -16.749 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -7.404 6.546 -17.276 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -8.522 3.972 -18.431 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.989 5.535 -19.070 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -6.076 4.737 -18.762 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -6.998 4.330 -20.195 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -5.855 6.366 -20.584 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -7.505 6.739 -20.438 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -6.445 7.060 -19.151 1.00 73.04 H new ATOM 88 N GLY A 7 -8.227 7.231 -14.132 1.00 65.54 N ATOM 89 CA GLY A 7 -9.382 7.944 -13.617 1.00 35.34 C ATOM 90 C GLY A 7 -9.346 8.093 -12.108 1.00 65.24 C ATOM 91 O GLY A 7 -10.026 8.953 -11.547 1.00 13.33 O ATOM 0 H GLY A 7 -7.419 7.817 -14.341 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.430 8.932 -14.076 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.290 7.415 -13.905 1.00 35.34 H new ATOM 95 N ILE A 8 -8.555 7.251 -11.451 1.00 53.05 N ATOM 96 CA ILE A 8 -8.435 7.293 -10.000 1.00 25.51 C ATOM 97 C ILE A 8 -7.509 8.422 -9.557 1.00 21.01 C ATOM 98 O ILE A 8 -6.288 8.314 -9.656 1.00 10.01 O ATOM 99 CB ILE A 8 -7.904 5.961 -9.440 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.760 4.795 -9.940 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.882 5.995 -7.919 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.224 4.923 -9.577 1.00 31.12 C ATOM 0 H ILE A 8 -7.988 6.532 -11.901 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.436 7.471 -9.606 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.883 5.817 -9.795 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.667 4.725 -11.024 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.371 3.865 -9.526 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.504 5.046 -7.539 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.234 6.804 -7.582 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.892 6.159 -7.544 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.771 4.063 -9.963 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.328 4.963 -8.493 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.629 5.836 -10.014 1.00 31.12 H new ATOM 114 N LYS A 9 -8.101 9.506 -9.066 1.00 24.43 N ATOM 115 CA LYS A 9 -7.331 10.655 -8.603 1.00 63.34 C ATOM 116 C LYS A 9 -6.269 10.228 -7.594 1.00 64.35 C ATOM 117 O LYS A 9 -6.381 9.174 -6.969 1.00 64.23 O ATOM 118 CB LYS A 9 -8.259 11.697 -7.974 1.00 13.33 C ATOM 119 CG LYS A 9 -9.172 12.381 -8.975 1.00 43.05 C ATOM 120 CD LYS A 9 -10.525 11.693 -9.058 1.00 53.10 C ATOM 121 CE LYS A 9 -11.614 12.655 -9.506 1.00 71.31 C ATOM 122 NZ LYS A 9 -12.688 11.961 -10.269 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.112 9.613 -8.978 1.00 24.43 H new ATOM 0 HA LYS A 9 -6.831 11.097 -9.465 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -8.868 11.214 -7.210 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -7.655 12.452 -7.470 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -9.310 13.424 -8.689 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -8.701 12.380 -9.958 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -10.467 10.857 -9.756 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.783 11.278 -8.084 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -12.047 13.145 -8.634 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.175 13.437 -10.126 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -13.411 12.651 -10.556 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -12.280 11.515 -11.115 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -13.124 11.232 -9.669 1.00 32.34 H new ATOM 136 N CYS A 10 -5.240 11.055 -7.440 1.00 32.15 N ATOM 137 CA CYS A 10 -4.159 10.765 -6.507 1.00 13.41 C ATOM 138 C CYS A 10 -3.632 12.047 -5.869 1.00 5.45 C ATOM 139 O CYS A 10 -3.448 13.060 -6.545 1.00 62.30 O ATOM 140 CB CYS A 10 -3.021 10.034 -7.223 1.00 31.41 C ATOM 141 SG CYS A 10 -2.504 10.814 -8.786 1.00 21.53 S ATOM 0 H CYS A 10 -5.133 11.932 -7.950 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.555 10.124 -5.719 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.161 9.979 -6.555 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.333 9.009 -7.426 1.00 31.41 H new ATOM 146 N HIS A 11 -3.391 11.995 -4.563 1.00 42.42 N ATOM 147 CA HIS A 11 -2.884 13.153 -3.833 1.00 71.02 C ATOM 148 C HIS A 11 -1.363 13.109 -3.734 1.00 41.55 C ATOM 149 O HIS A 11 -0.682 14.083 -4.051 1.00 55.20 O ATOM 150 CB HIS A 11 -3.497 13.207 -2.433 1.00 11.35 C ATOM 151 CG HIS A 11 -4.925 13.657 -2.421 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.441 14.496 -1.457 1.00 42.31 N ATOM 153 CD2 HIS A 11 -5.947 13.384 -3.265 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.720 14.716 -1.706 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.051 14.053 -2.799 1.00 31.32 N ATOM 0 H HIS A 11 -3.538 11.165 -3.989 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.169 14.051 -4.381 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.433 12.218 -1.979 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -2.907 13.882 -1.813 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.902 12.756 -4.143 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.382 15.333 -1.116 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -7.977 14.040 -3.227 1.00 31.32 H new ATOM 163 N ASN A 12 -0.835 11.971 -3.291 1.00 53.42 N ATOM 164 CA ASN A 12 0.606 11.802 -3.149 1.00 34.40 C ATOM 165 C ASN A 12 1.057 10.468 -3.738 1.00 30.21 C ATOM 166 O ASN A 12 2.227 10.099 -3.641 1.00 3.20 O ATOM 167 CB ASN A 12 1.008 11.882 -1.675 1.00 60.31 C ATOM 168 CG ASN A 12 0.216 12.932 -0.918 1.00 4.41 C ATOM 169 OD1 ASN A 12 0.596 14.101 -0.874 1.00 15.32 O ATOM 170 ND2 ASN A 12 -0.892 12.515 -0.315 1.00 31.33 N ATOM 0 H ASN A 12 -1.384 11.154 -3.025 1.00 53.42 H new ATOM 0 HA ASN A 12 1.097 12.607 -3.697 1.00 34.40 H new ATOM 0 HB2 ASN A 12 0.858 10.909 -1.207 1.00 60.31 H new ATOM 0 HB3 ASN A 12 2.071 12.110 -1.603 1.00 60.31 H new ATOM 0 HD21 ASN A 12 -1.465 13.174 0.211 1.00 31.33 H new ATOM 0 HD22 ASN A 12 -1.169 11.535 -0.378 1.00 31.33 H new ATOM 177 N ILE A 13 0.120 9.750 -4.349 1.00 62.34 N ATOM 178 CA ILE A 13 0.422 8.459 -4.955 1.00 4.52 C ATOM 179 C ILE A 13 0.533 8.576 -6.471 1.00 72.33 C ATOM 180 O ILE A 13 -0.018 9.496 -7.076 1.00 32.32 O ATOM 181 CB ILE A 13 -0.653 7.411 -4.610 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.165 6.009 -4.978 1.00 4.32 C ATOM 183 CG2 ILE A 13 -1.955 7.730 -5.327 1.00 10.05 C ATOM 184 CD1 ILE A 13 -0.866 4.906 -4.217 1.00 23.52 C ATOM 0 H ILE A 13 -0.854 10.040 -4.437 1.00 62.34 H new ATOM 0 HA ILE A 13 1.379 8.135 -4.547 1.00 4.52 H new ATOM 0 HB ILE A 13 -0.837 7.441 -3.536 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.311 5.851 -6.047 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.907 5.945 -4.790 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.704 6.980 -5.072 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.308 8.714 -5.019 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.788 7.725 -6.404 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.469 3.940 -4.529 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.699 5.039 -3.148 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -1.935 4.943 -4.425 1.00 23.52 H new ATOM 196 N HIS A 14 1.248 7.636 -7.080 1.00 34.25 N ATOM 197 CA HIS A 14 1.431 7.632 -8.527 1.00 73.30 C ATOM 198 C HIS A 14 0.557 6.566 -9.182 1.00 40.11 C ATOM 199 O HIS A 14 0.231 5.551 -8.564 1.00 51.13 O ATOM 200 CB HIS A 14 2.899 7.390 -8.877 1.00 72.22 C ATOM 201 CG HIS A 14 3.432 6.089 -8.359 1.00 52.12 C ATOM 202 ND1 HIS A 14 4.297 6.002 -7.290 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.215 4.818 -8.769 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.591 4.735 -7.066 1.00 15.02 C ATOM 205 NE2 HIS A 14 3.947 3.995 -7.950 1.00 71.45 N ATOM 0 H HIS A 14 1.710 6.867 -6.594 1.00 34.25 H new ATOM 0 HA HIS A 14 1.131 8.608 -8.909 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.014 7.415 -9.961 1.00 72.22 H new ATOM 0 HB3 HIS A 14 3.499 8.206 -8.474 1.00 72.22 H new ATOM 0 HD2 HIS A 14 2.583 4.509 -9.588 1.00 3.32 H new ATOM 0 HE1 HIS A 14 5.247 4.366 -6.291 1.00 15.02 H new ATOM 0 HE2 HIS A 14 3.987 2.978 -8.014 1.00 71.45 H new ATOM 213 N CYS A 15 0.180 6.803 -10.433 1.00 34.01 N ATOM 214 CA CYS A 15 -0.656 5.864 -11.172 1.00 30.12 C ATOM 215 C CYS A 15 0.126 4.604 -11.531 1.00 53.45 C ATOM 216 O CYS A 15 1.335 4.654 -11.757 1.00 43.32 O ATOM 217 CB CYS A 15 -1.197 6.521 -12.443 1.00 74.22 C ATOM 218 SG CYS A 15 -1.916 8.174 -12.177 1.00 33.34 S ATOM 0 H CYS A 15 0.440 7.638 -10.957 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.492 5.581 -10.533 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.389 6.601 -13.170 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.956 5.872 -12.880 1.00 74.22 H new ATOM 223 N CYS A 16 -0.573 3.475 -11.583 1.00 71.44 N ATOM 224 CA CYS A 16 0.054 2.202 -11.914 1.00 71.12 C ATOM 225 C CYS A 16 0.739 2.270 -13.276 1.00 21.02 C ATOM 226 O CYS A 16 0.701 3.300 -13.950 1.00 51.14 O ATOM 227 CB CYS A 16 -0.986 1.080 -11.909 1.00 75.41 C ATOM 228 SG CYS A 16 -1.831 0.856 -10.311 1.00 50.24 S ATOM 0 H CYS A 16 -1.575 3.416 -11.400 1.00 71.44 H new ATOM 0 HA CYS A 16 0.810 1.991 -11.157 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.732 1.287 -12.676 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.497 0.145 -12.184 1.00 75.41 H new ATOM 233 N SER A 17 1.362 1.166 -13.675 1.00 65.23 N ATOM 234 CA SER A 17 2.058 1.102 -14.955 1.00 11.12 C ATOM 235 C SER A 17 1.127 1.491 -16.100 1.00 42.44 C ATOM 236 O SER A 17 -0.051 1.134 -16.106 1.00 2.52 O ATOM 237 CB SER A 17 2.611 -0.306 -15.189 1.00 40.10 C ATOM 238 OG SER A 17 2.963 -0.496 -16.548 1.00 74.44 O ATOM 0 H SER A 17 1.399 0.304 -13.131 1.00 65.23 H new ATOM 0 HA SER A 17 2.886 1.810 -14.926 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.485 -0.466 -14.558 1.00 40.10 H new ATOM 0 HB3 SER A 17 1.866 -1.046 -14.896 1.00 40.10 H new ATOM 0 HG SER A 17 3.315 -1.402 -16.671 1.00 74.44 H new ATOM 244 N GLY A 18 1.665 2.227 -17.068 1.00 33.02 N ATOM 245 CA GLY A 18 0.869 2.653 -18.204 1.00 44.11 C ATOM 246 C GLY A 18 0.252 4.023 -17.999 1.00 74.43 C ATOM 247 O GLY A 18 -0.131 4.690 -18.961 1.00 64.43 O ATOM 0 H GLY A 18 2.637 2.535 -17.086 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.495 2.670 -19.096 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.078 1.925 -18.383 1.00 44.11 H new ATOM 251 N LEU A 19 0.154 4.443 -16.743 1.00 24.11 N ATOM 252 CA LEU A 19 -0.423 5.742 -16.413 1.00 60.22 C ATOM 253 C LEU A 19 0.547 6.573 -15.578 1.00 32.32 C ATOM 254 O LEU A 19 1.457 6.035 -14.945 1.00 42.01 O ATOM 255 CB LEU A 19 -1.740 5.559 -15.655 1.00 14.23 C ATOM 256 CG LEU A 19 -2.763 4.628 -16.304 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.666 4.009 -15.248 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.588 5.379 -17.340 1.00 41.13 C ATOM 0 H LEU A 19 0.466 3.903 -15.936 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.618 6.273 -17.345 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.513 5.179 -14.659 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.201 6.538 -15.525 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.226 3.826 -16.810 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.388 3.349 -15.728 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -3.063 3.436 -14.544 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.195 4.798 -14.714 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.311 4.700 -17.791 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.115 6.202 -16.858 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -2.929 5.774 -18.113 1.00 41.13 H new ATOM 270 N THR A 20 0.345 7.886 -15.580 1.00 60.22 N ATOM 271 CA THR A 20 1.201 8.792 -14.823 1.00 72.20 C ATOM 272 C THR A 20 0.375 9.838 -14.084 1.00 12.50 C ATOM 273 O THR A 20 -0.573 10.399 -14.634 1.00 35.11 O ATOM 274 CB THR A 20 2.213 9.505 -15.737 1.00 60.35 C ATOM 275 OG1 THR A 20 2.858 8.554 -16.591 1.00 31.33 O ATOM 276 CG2 THR A 20 3.256 10.248 -14.916 1.00 54.11 C ATOM 0 H THR A 20 -0.404 8.347 -16.097 1.00 60.22 H new ATOM 0 HA THR A 20 1.744 8.183 -14.100 1.00 72.20 H new ATOM 0 HB THR A 20 1.671 10.229 -16.345 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.499 9.016 -17.170 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.960 10.744 -15.585 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.764 10.993 -14.290 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.793 9.541 -14.284 1.00 54.11 H new ATOM 284 N CYS A 21 0.740 10.098 -12.833 1.00 62.33 N ATOM 285 CA CYS A 21 0.034 11.079 -12.017 1.00 53.03 C ATOM 286 C CYS A 21 0.282 12.494 -12.530 1.00 53.45 C ATOM 287 O CYS A 21 1.199 13.179 -12.078 1.00 43.23 O ATOM 288 CB CYS A 21 0.474 10.970 -10.556 1.00 22.12 C ATOM 289 SG CYS A 21 -0.751 11.594 -9.361 1.00 24.43 S ATOM 0 H CYS A 21 1.522 9.642 -12.362 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.033 10.869 -12.085 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.687 9.925 -10.329 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.405 11.521 -10.426 1.00 22.12 H new ATOM 294 N LYS A 22 -0.542 12.927 -13.479 1.00 73.52 N ATOM 295 CA LYS A 22 -0.415 14.260 -14.054 1.00 72.41 C ATOM 296 C LYS A 22 -1.445 15.211 -13.455 1.00 64.04 C ATOM 297 O LYS A 22 -2.547 14.800 -13.091 1.00 15.52 O ATOM 298 CB LYS A 22 -0.583 14.200 -15.574 1.00 23.13 C ATOM 299 CG LYS A 22 0.414 13.284 -16.261 1.00 50.55 C ATOM 300 CD LYS A 22 0.440 13.512 -17.762 1.00 32.32 C ATOM 301 CE LYS A 22 1.811 13.210 -18.349 1.00 23.25 C ATOM 302 NZ LYS A 22 2.705 14.401 -18.312 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.306 12.373 -13.866 1.00 73.52 H new ATOM 0 HA LYS A 22 0.581 14.637 -13.819 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -1.593 13.863 -15.806 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -0.481 15.205 -15.982 1.00 23.13 H new ATOM 0 HG2 LYS A 22 1.409 13.454 -15.849 1.00 50.55 H new ATOM 0 HG3 LYS A 22 0.157 12.245 -16.055 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -0.309 12.880 -18.240 1.00 32.32 H new ATOM 0 HD3 LYS A 22 0.170 14.546 -17.979 1.00 32.32 H new ATOM 0 HE2 LYS A 22 2.272 12.393 -17.794 1.00 23.25 H new ATOM 0 HE3 LYS A 22 1.699 12.872 -19.379 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 3.629 14.154 -18.721 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 2.278 15.173 -18.863 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 2.833 14.708 -17.327 1.00 52.21 H new ATOM 316 N CYS A 23 -1.082 16.486 -13.357 1.00 43.22 N ATOM 317 CA CYS A 23 -1.974 17.497 -12.804 1.00 72.34 C ATOM 318 C CYS A 23 -1.917 18.781 -13.625 1.00 50.21 C ATOM 319 O CYS A 23 -0.890 19.457 -13.672 1.00 42.52 O ATOM 320 CB CYS A 23 -1.604 17.792 -11.349 1.00 75.34 C ATOM 321 SG CYS A 23 -2.044 16.462 -10.184 1.00 44.34 S ATOM 0 H CYS A 23 -0.174 16.843 -13.654 1.00 43.22 H new ATOM 0 HA CYS A 23 -2.991 17.108 -12.842 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.531 17.973 -11.288 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -2.101 18.711 -11.038 1.00 75.34 H new ATOM 326 N LYS A 24 -3.030 19.112 -14.273 1.00 71.31 N ATOM 327 CA LYS A 24 -3.110 20.315 -15.092 1.00 64.23 C ATOM 328 C LYS A 24 -3.961 21.382 -14.411 1.00 23.40 C ATOM 329 O LYS A 24 -5.190 21.330 -14.452 1.00 51.42 O ATOM 330 CB LYS A 24 -3.694 19.983 -16.467 1.00 64.25 C ATOM 331 CG LYS A 24 -2.780 19.125 -17.325 1.00 44.21 C ATOM 332 CD LYS A 24 -3.546 18.445 -18.448 1.00 42.33 C ATOM 333 CE LYS A 24 -3.960 19.439 -19.521 1.00 52.03 C ATOM 334 NZ LYS A 24 -5.246 20.111 -19.190 1.00 44.35 N1+ ATOM 0 H LYS A 24 -3.889 18.563 -14.246 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.100 20.706 -15.217 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -4.644 19.466 -16.334 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -3.908 20.912 -16.995 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -1.988 19.744 -17.746 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -2.298 18.371 -16.703 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -2.927 17.665 -18.892 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -4.432 17.956 -18.042 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -3.179 20.190 -19.641 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -4.056 18.923 -20.476 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -5.917 19.981 -19.974 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -5.642 19.695 -18.323 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -5.079 21.127 -19.042 1.00 44.35 H new ATOM 348 N GLY A 25 -3.299 22.351 -13.785 1.00 2.54 N ATOM 349 CA GLY A 25 -4.011 23.416 -13.105 1.00 72.10 C ATOM 350 C GLY A 25 -4.475 23.012 -11.720 1.00 43.54 C ATOM 351 O GLY A 25 -3.659 22.790 -10.825 1.00 22.30 O ATOM 0 H GLY A 25 -2.282 22.417 -13.737 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.364 24.290 -13.027 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.874 23.711 -13.702 1.00 72.10 H new ATOM 355 N SER A 26 -5.788 22.918 -11.541 1.00 40.11 N ATOM 356 CA SER A 26 -6.360 22.543 -10.252 1.00 52.30 C ATOM 357 C SER A 26 -7.036 21.178 -10.334 1.00 21.41 C ATOM 358 O SER A 26 -7.958 20.882 -9.575 1.00 71.42 O ATOM 359 CB SER A 26 -7.369 23.597 -9.791 1.00 12.41 C ATOM 360 OG SER A 26 -7.899 23.273 -8.518 1.00 74.25 O ATOM 0 H SER A 26 -6.477 23.096 -12.272 1.00 40.11 H new ATOM 0 HA SER A 26 -5.549 22.485 -9.526 1.00 52.30 H new ATOM 0 HB2 SER A 26 -6.886 24.573 -9.750 1.00 12.41 H new ATOM 0 HB3 SER A 26 -8.179 23.672 -10.517 1.00 12.41 H new ATOM 0 HG SER A 26 -8.183 22.335 -8.511 1.00 74.25 H new ATOM 366 N SER A 27 -6.570 20.348 -11.264 1.00 31.30 N ATOM 367 CA SER A 27 -7.131 19.015 -11.449 1.00 43.10 C ATOM 368 C SER A 27 -6.044 17.950 -11.357 1.00 11.43 C ATOM 369 O SER A 27 -4.892 18.188 -11.727 1.00 1.23 O ATOM 370 CB SER A 27 -7.840 18.921 -12.802 1.00 65.12 C ATOM 371 OG SER A 27 -8.817 17.894 -12.795 1.00 30.54 O ATOM 0 H SER A 27 -5.806 20.576 -11.900 1.00 31.30 H new ATOM 0 HA SER A 27 -7.855 18.839 -10.654 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.312 19.875 -13.036 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.109 18.727 -13.587 1.00 65.12 H new ATOM 0 HG SER A 27 -9.257 17.855 -13.670 1.00 30.54 H new ATOM 377 N CYS A 28 -6.415 16.774 -10.861 1.00 21.43 N ATOM 378 CA CYS A 28 -5.473 15.671 -10.719 1.00 54.41 C ATOM 379 C CYS A 28 -6.126 14.346 -11.098 1.00 72.55 C ATOM 380 O CYS A 28 -6.938 13.804 -10.349 1.00 51.42 O ATOM 381 CB CYS A 28 -4.950 15.602 -9.282 1.00 40.22 C ATOM 382 SG CYS A 28 -3.662 16.833 -8.900 1.00 54.31 S ATOM 0 H CYS A 28 -7.363 16.561 -10.550 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.637 15.850 -11.395 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.785 15.741 -8.596 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -4.550 14.605 -9.100 1.00 40.22 H new ATOM 387 N VAL A 29 -5.764 13.828 -12.268 1.00 54.31 N ATOM 388 CA VAL A 29 -6.314 12.565 -12.748 1.00 63.51 C ATOM 389 C VAL A 29 -5.252 11.743 -13.468 1.00 11.25 C ATOM 390 O VAL A 29 -4.335 12.292 -14.080 1.00 72.41 O ATOM 391 CB VAL A 29 -7.503 12.796 -13.698 1.00 13.00 C ATOM 392 CG1 VAL A 29 -8.178 11.475 -14.039 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.497 13.769 -13.082 1.00 25.33 C ATOM 0 H VAL A 29 -5.093 14.263 -12.901 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.661 12.017 -11.872 1.00 63.51 H new ATOM 0 HB VAL A 29 -7.127 13.234 -14.623 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -9.016 11.658 -14.711 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -7.460 10.814 -14.525 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -8.542 11.006 -13.125 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.331 13.920 -13.768 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -8.870 13.362 -12.142 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.004 14.723 -12.894 1.00 25.33 H new ATOM 403 N CYS A 30 -5.382 10.423 -13.394 1.00 53.41 N ATOM 404 CA CYS A 30 -4.435 9.522 -14.039 1.00 41.30 C ATOM 405 C CYS A 30 -4.673 9.471 -15.546 1.00 25.25 C ATOM 406 O CYS A 30 -5.800 9.275 -16.001 1.00 21.13 O ATOM 407 CB CYS A 30 -4.549 8.117 -13.447 1.00 21.42 C ATOM 408 SG CYS A 30 -3.910 7.973 -11.746 1.00 35.13 S ATOM 0 H CYS A 30 -6.136 9.953 -12.893 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.430 9.904 -13.859 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.596 7.814 -13.457 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -4.009 7.420 -14.087 1.00 21.42 H new ATOM 413 N ARG A 31 -3.603 9.649 -16.315 1.00 40.45 N ATOM 414 CA ARG A 31 -3.695 9.624 -17.770 1.00 64.32 C ATOM 415 C ARG A 31 -2.532 8.844 -18.375 1.00 34.10 C ATOM 416 O ARG A 31 -1.472 8.715 -17.764 1.00 65.24 O ATOM 417 CB ARG A 31 -3.711 11.050 -18.325 1.00 12.21 C ATOM 418 CG ARG A 31 -4.775 11.936 -17.699 1.00 50.23 C ATOM 419 CD ARG A 31 -6.161 11.598 -18.224 1.00 54.31 C ATOM 420 NE ARG A 31 -6.279 11.847 -19.659 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.223 11.310 -20.423 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.127 10.499 -19.893 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.264 11.585 -21.720 1.00 55.12 N ATOM 0 H ARG A 31 -2.663 9.812 -15.955 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.625 9.125 -18.042 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -2.733 11.504 -18.166 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -3.872 11.010 -19.402 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -4.757 11.818 -16.616 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.550 12.981 -17.910 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.381 10.550 -18.019 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -6.905 12.190 -17.691 1.00 54.31 H new ATOM 0 HE ARG A 31 -5.599 12.467 -20.098 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.099 10.286 -18.896 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -8.851 10.088 -20.482 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -6.570 12.209 -22.131 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -7.989 11.172 -22.306 1.00 55.12 H new