USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 175 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 GLN : amide:sc= -0.301 K(o=-0.3,f=-3.5!) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= 0.402 (180deg=0.285) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= 0 (180deg=-1.03) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N GLN A 6 -0.235 9.910 -6.634 1.00 43.01 N ATOM 76 CA GLN A 6 -0.050 8.546 -6.154 1.00 41.20 C ATOM 77 C GLN A 6 0.394 8.538 -4.694 1.00 73.21 C ATOM 78 O GLN A 6 0.961 9.514 -4.202 1.00 30.24 O ATOM 79 CB GLN A 6 0.980 7.814 -7.016 1.00 64.51 C ATOM 80 CG GLN A 6 0.412 7.284 -8.322 1.00 0.03 C ATOM 81 CD GLN A 6 0.213 8.374 -9.357 1.00 2.42 C ATOM 82 OE1 GLN A 6 1.126 8.695 -10.120 1.00 32.32 O ATOM 83 NE2 GLN A 6 -0.983 8.949 -9.390 1.00 71.04 N ATOM 0 HA GLN A 6 -1.007 8.030 -6.227 1.00 41.20 H new ATOM 0 HB2 GLN A 6 1.805 8.492 -7.236 1.00 64.51 H new ATOM 0 HB3 GLN A 6 1.394 6.983 -6.445 1.00 64.51 H new ATOM 0 HG2 GLN A 6 1.083 6.525 -8.724 1.00 0.03 H new ATOM 0 HG3 GLN A 6 -0.542 6.795 -8.127 1.00 0.03 H new ATOM 0 HE21 GLN A 6 -1.710 8.652 -8.739 1.00 71.04 H new ATOM 0 HE22 GLN A 6 -1.175 9.688 -10.066 1.00 71.04 H new ATOM 90 N CYS A 7 0.133 7.431 -4.007 1.00 60.03 N ATOM 91 CA CYS A 7 0.504 7.296 -2.604 1.00 74.31 C ATOM 92 C CYS A 7 1.888 6.669 -2.466 1.00 41.34 C ATOM 93 O CYS A 7 2.767 7.217 -1.799 1.00 64.53 O ATOM 94 CB CYS A 7 -0.529 6.445 -1.861 1.00 2.41 C ATOM 95 SG CYS A 7 -2.253 6.784 -2.341 1.00 33.30 S ATOM 0 H CYS A 7 -0.334 6.614 -4.400 1.00 60.03 H new ATOM 0 HA CYS A 7 0.529 8.293 -2.163 1.00 74.31 H new ATOM 0 HB2 CYS A 7 -0.313 5.392 -2.040 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -0.421 6.614 -0.790 1.00 2.41 H new ATOM 99 N LYS A 8 2.076 5.517 -3.101 1.00 50.45 N ATOM 100 CA LYS A 8 3.353 4.815 -3.051 1.00 14.15 C ATOM 101 C LYS A 8 3.467 3.811 -4.194 1.00 2.44 C ATOM 102 O LYS A 8 2.861 2.739 -4.155 1.00 25.42 O ATOM 103 CB LYS A 8 3.512 4.097 -1.710 1.00 45.25 C ATOM 104 CG LYS A 8 4.126 4.964 -0.625 1.00 75.25 C ATOM 105 CD LYS A 8 3.090 5.392 0.400 1.00 73.21 C ATOM 106 CE LYS A 8 3.381 4.796 1.769 1.00 61.44 C ATOM 107 NZ LYS A 8 2.418 5.277 2.800 1.00 64.31 N ATOM 0 H LYS A 8 1.360 5.050 -3.657 1.00 50.45 H new ATOM 0 HA LYS A 8 4.149 5.552 -3.157 1.00 14.15 H new ATOM 0 HB2 LYS A 8 2.535 3.749 -1.376 1.00 45.25 H new ATOM 0 HB3 LYS A 8 4.134 3.213 -1.852 1.00 45.25 H new ATOM 0 HG2 LYS A 8 4.925 4.414 -0.128 1.00 75.25 H new ATOM 0 HG3 LYS A 8 4.579 5.847 -1.076 1.00 75.25 H new ATOM 0 HD2 LYS A 8 3.075 6.480 0.471 1.00 73.21 H new ATOM 0 HD3 LYS A 8 2.099 5.080 0.069 1.00 73.21 H new ATOM 0 HE2 LYS A 8 3.335 3.709 1.709 1.00 61.44 H new ATOM 0 HE3 LYS A 8 4.396 5.056 2.070 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 2.457 4.651 3.630 1.00 64.31 H new ATOM 0 HZ2 LYS A 8 2.669 6.245 3.084 1.00 64.31 H new ATOM 0 HZ3 LYS A 8 1.456 5.270 2.406 1.00 64.31 H new ATOM 117 N LYS A 9 4.247 4.163 -5.210 1.00 61.20 N ATOM 118 CA LYS A 9 4.443 3.293 -6.364 1.00 45.51 C ATOM 119 C LYS A 9 5.497 2.230 -6.070 1.00 53.34 C ATOM 120 O LYS A 9 5.963 2.102 -4.938 1.00 41.01 O ATOM 121 CB LYS A 9 4.857 4.116 -7.585 1.00 23.31 C ATOM 122 CG LYS A 9 3.893 5.240 -7.918 1.00 74.25 C ATOM 123 CD LYS A 9 3.486 5.211 -9.382 1.00 43.40 C ATOM 124 CE LYS A 9 3.507 6.602 -9.994 1.00 12.14 C ATOM 125 NZ LYS A 9 4.674 6.795 -10.899 1.00 0.04 N ATOM 0 H LYS A 9 4.755 5.046 -5.258 1.00 61.20 H new ATOM 0 HA LYS A 9 3.498 2.793 -6.576 1.00 45.51 H new ATOM 0 HB2 LYS A 9 5.847 4.538 -7.409 1.00 23.31 H new ATOM 0 HB3 LYS A 9 4.941 3.454 -8.447 1.00 23.31 H new ATOM 0 HG2 LYS A 9 3.005 5.157 -7.291 1.00 74.25 H new ATOM 0 HG3 LYS A 9 4.357 6.199 -7.688 1.00 74.25 H new ATOM 0 HD2 LYS A 9 4.161 4.559 -9.936 1.00 43.40 H new ATOM 0 HD3 LYS A 9 2.486 4.787 -9.474 1.00 43.40 H new ATOM 0 HE2 LYS A 9 2.585 6.767 -10.551 1.00 12.14 H new ATOM 0 HE3 LYS A 9 3.537 7.347 -9.199 1.00 12.14 H new ATOM 0 HZ1 LYS A 9 4.651 7.756 -11.295 1.00 0.04 H new ATOM 0 HZ2 LYS A 9 5.555 6.663 -10.362 1.00 0.04 H new ATOM 0 HZ3 LYS A 9 4.632 6.101 -11.672 1.00 0.04 H new ATOM 135 N ILE A 10 5.869 1.473 -7.097 1.00 40.30 N ATOM 136 CA ILE A 10 6.870 0.425 -6.948 1.00 72.53 C ATOM 137 C ILE A 10 8.213 1.004 -6.518 1.00 23.42 C ATOM 138 O ILE A 10 8.789 1.844 -7.208 1.00 32.55 O ATOM 139 CB ILE A 10 7.059 -0.362 -8.259 1.00 11.12 C ATOM 140 CG1 ILE A 10 5.717 -0.907 -8.750 1.00 12.50 C ATOM 141 CG2 ILE A 10 8.053 -1.496 -8.057 1.00 24.13 C ATOM 142 CD1 ILE A 10 5.009 -1.776 -7.735 1.00 50.10 C ATOM 0 H ILE A 10 5.492 1.566 -8.040 1.00 40.30 H new ATOM 0 HA ILE A 10 6.506 -0.252 -6.176 1.00 72.53 H new ATOM 0 HB ILE A 10 7.456 0.314 -9.017 1.00 11.12 H new ATOM 0 HG12 ILE A 10 5.070 -0.071 -9.015 1.00 12.50 H new ATOM 0 HG13 ILE A 10 5.880 -1.485 -9.660 1.00 12.50 H new ATOM 0 HG21 ILE A 10 8.176 -2.043 -8.992 1.00 24.13 H new ATOM 0 HG22 ILE A 10 9.014 -1.086 -7.747 1.00 24.13 H new ATOM 0 HG23 ILE A 10 7.682 -2.172 -7.287 1.00 24.13 H new ATOM 0 HD11 ILE A 10 4.065 -2.127 -8.152 1.00 50.10 H new ATOM 0 HD12 ILE A 10 5.637 -2.632 -7.488 1.00 50.10 H new ATOM 0 HD13 ILE A 10 4.814 -1.196 -6.833 1.00 50.10 H new ATOM 153 N GLY A 11 8.709 0.548 -5.372 1.00 3.24 N ATOM 154 CA GLY A 11 9.982 1.031 -4.870 1.00 50.44 C ATOM 155 C GLY A 11 9.820 1.991 -3.708 1.00 32.53 C ATOM 156 O GLY A 11 10.803 2.525 -3.195 1.00 22.21 O ATOM 0 H GLY A 11 8.252 -0.147 -4.782 1.00 3.24 H new ATOM 0 HA2 GLY A 11 10.590 0.183 -4.555 1.00 50.44 H new ATOM 0 HA3 GLY A 11 10.522 1.528 -5.676 1.00 50.44 H new ATOM 160 N GLU A 12 8.576 2.213 -3.294 1.00 11.04 N ATOM 161 CA GLU A 12 8.290 3.119 -2.188 1.00 72.23 C ATOM 162 C GLU A 12 8.290 2.370 -0.858 1.00 10.32 C ATOM 163 O GLU A 12 8.428 1.147 -0.821 1.00 45.23 O ATOM 164 CB GLU A 12 6.940 3.807 -2.398 1.00 14.51 C ATOM 165 CG GLU A 12 6.923 4.765 -3.577 1.00 22.04 C ATOM 166 CD GLU A 12 8.216 5.544 -3.715 1.00 61.32 C ATOM 167 OE1 GLU A 12 9.091 5.107 -4.492 1.00 30.33 O ATOM 168 OE2 GLU A 12 8.355 6.589 -3.047 1.00 54.22 O ATOM 0 H GLU A 12 7.751 1.778 -3.708 1.00 11.04 H new ATOM 0 HA GLU A 12 9.074 3.876 -2.160 1.00 72.23 H new ATOM 0 HB2 GLU A 12 6.173 3.047 -2.547 1.00 14.51 H new ATOM 0 HB3 GLU A 12 6.675 4.353 -1.493 1.00 14.51 H new ATOM 0 HG2 GLU A 12 6.742 4.204 -4.494 1.00 22.04 H new ATOM 0 HG3 GLU A 12 6.094 5.463 -3.461 1.00 22.04 H new ATOM 173 N HIS A 13 8.135 3.113 0.234 1.00 34.15 N ATOM 174 CA HIS A 13 8.118 2.521 1.566 1.00 13.40 C ATOM 175 C HIS A 13 6.693 2.445 2.107 1.00 24.02 C ATOM 176 O HIS A 13 5.887 3.349 1.889 1.00 41.11 O ATOM 177 CB HIS A 13 8.995 3.331 2.520 1.00 24.43 C ATOM 178 CG HIS A 13 9.252 2.647 3.827 1.00 65.33 C ATOM 179 ND1 HIS A 13 8.449 2.815 4.935 1.00 41.43 N ATOM 180 CD2 HIS A 13 10.228 1.786 4.198 1.00 32.34 C ATOM 181 CE1 HIS A 13 8.921 2.089 5.932 1.00 21.35 C ATOM 182 NE2 HIS A 13 10.000 1.454 5.511 1.00 4.21 N ATOM 0 H HIS A 13 8.019 4.126 0.222 1.00 34.15 H new ATOM 0 HA HIS A 13 8.516 1.509 1.492 1.00 13.40 H new ATOM 0 HB2 HIS A 13 9.949 3.539 2.035 1.00 24.43 H new ATOM 0 HB3 HIS A 13 8.518 4.292 2.711 1.00 24.43 H new ATOM 0 HD2 HIS A 13 11.036 1.427 3.577 1.00 32.34 H new ATOM 0 HE1 HIS A 13 8.497 2.025 6.923 1.00 21.35 H new ATOM 0 HE2 HIS A 13 10.571 0.820 6.070 1.00 4.21 H new ATOM 189 N CYS A 14 6.390 1.361 2.814 1.00 31.41 N ATOM 190 CA CYS A 14 5.064 1.166 3.386 1.00 10.24 C ATOM 191 C CYS A 14 5.069 0.019 4.393 1.00 50.24 C ATOM 192 O CYS A 14 5.792 -0.963 4.227 1.00 1.54 O ATOM 193 CB CYS A 14 4.045 0.885 2.280 1.00 4.14 C ATOM 194 SG CYS A 14 4.585 -0.369 1.074 1.00 62.05 S ATOM 0 H CYS A 14 7.046 0.604 3.004 1.00 31.41 H new ATOM 0 HA CYS A 14 4.782 2.081 3.906 1.00 10.24 H new ATOM 0 HB2 CYS A 14 3.111 0.557 2.736 1.00 4.14 H new ATOM 0 HB3 CYS A 14 3.833 1.814 1.752 1.00 4.14 H new ATOM 198 N TYR A 15 4.257 0.152 5.435 1.00 63.22 N ATOM 199 CA TYR A 15 4.169 -0.872 6.470 1.00 52.43 C ATOM 200 C TYR A 15 3.124 -1.924 6.108 1.00 65.00 C ATOM 201 O TYR A 15 3.272 -3.101 6.437 1.00 64.51 O ATOM 202 CB TYR A 15 3.824 -0.237 7.817 1.00 54.43 C ATOM 203 CG TYR A 15 4.945 0.592 8.402 1.00 71.20 C ATOM 204 CD1 TYR A 15 5.853 0.036 9.295 1.00 24.45 C ATOM 205 CD2 TYR A 15 5.097 1.931 8.062 1.00 52.01 C ATOM 206 CE1 TYR A 15 6.880 0.790 9.831 1.00 55.55 C ATOM 207 CE2 TYR A 15 6.120 2.691 8.593 1.00 75.04 C ATOM 208 CZ TYR A 15 7.009 2.116 9.477 1.00 34.32 C ATOM 209 OH TYR A 15 8.029 2.871 10.009 1.00 52.33 O ATOM 0 H TYR A 15 3.650 0.958 5.586 1.00 63.22 H new ATOM 0 HA TYR A 15 5.140 -1.361 6.545 1.00 52.43 H new ATOM 0 HB2 TYR A 15 2.943 0.393 7.697 1.00 54.43 H new ATOM 0 HB3 TYR A 15 3.559 -1.024 8.523 1.00 54.43 H new ATOM 0 HD1 TYR A 15 5.755 -1.002 9.575 1.00 24.45 H new ATOM 0 HD2 TYR A 15 4.403 2.385 7.370 1.00 52.01 H new ATOM 0 HE1 TYR A 15 7.578 0.343 10.523 1.00 55.55 H new ATOM 0 HE2 TYR A 15 6.224 3.730 8.318 1.00 75.04 H new ATOM 0 HH TYR A 15 7.979 3.784 9.656 1.00 52.33 H new ATOM 218 N VAL A 16 2.068 -1.489 5.428 1.00 5.31 N ATOM 219 CA VAL A 16 0.998 -2.392 5.019 1.00 50.32 C ATOM 220 C VAL A 16 0.601 -2.151 3.567 1.00 14.41 C ATOM 221 O VAL A 16 1.108 -1.236 2.917 1.00 52.01 O ATOM 222 CB VAL A 16 -0.245 -2.231 5.913 1.00 40.21 C ATOM 223 CG1 VAL A 16 -0.003 -2.851 7.281 1.00 22.04 C ATOM 224 CG2 VAL A 16 -0.621 -0.762 6.043 1.00 52.25 C ATOM 0 H VAL A 16 1.930 -0.518 5.149 1.00 5.31 H new ATOM 0 HA VAL A 16 1.383 -3.406 5.124 1.00 50.32 H new ATOM 0 HB VAL A 16 -1.078 -2.756 5.445 1.00 40.21 H new ATOM 0 HG11 VAL A 16 -0.892 -2.727 7.899 1.00 22.04 H new ATOM 0 HG12 VAL A 16 0.214 -3.913 7.166 1.00 22.04 H new ATOM 0 HG13 VAL A 16 0.843 -2.357 7.760 1.00 22.04 H new ATOM 0 HG21 VAL A 16 -1.502 -0.667 6.678 1.00 52.25 H new ATOM 0 HG22 VAL A 16 0.208 -0.212 6.488 1.00 52.25 H new ATOM 0 HG23 VAL A 16 -0.839 -0.354 5.056 1.00 52.25 H new ATOM 234 N ALA A 17 -0.310 -2.978 3.063 1.00 54.22 N ATOM 235 CA ALA A 17 -0.777 -2.853 1.688 1.00 71.23 C ATOM 236 C ALA A 17 -1.606 -1.587 1.503 1.00 11.43 C ATOM 237 O ALA A 17 -1.458 -0.875 0.509 1.00 13.55 O ATOM 238 CB ALA A 17 -1.587 -4.078 1.293 1.00 54.11 C ATOM 0 H ALA A 17 -0.739 -3.741 3.587 1.00 54.22 H new ATOM 0 HA ALA A 17 0.096 -2.783 1.039 1.00 71.23 H new ATOM 0 HB1 ALA A 17 -1.930 -3.971 0.264 1.00 54.11 H new ATOM 0 HB2 ALA A 17 -0.964 -4.969 1.378 1.00 54.11 H new ATOM 0 HB3 ALA A 17 -2.448 -4.173 1.954 1.00 54.11 H new ATOM 244 N ASP A 18 -2.480 -1.311 2.466 1.00 11.15 N ATOM 245 CA ASP A 18 -3.333 -0.130 2.409 1.00 13.30 C ATOM 246 C ASP A 18 -2.498 1.136 2.233 1.00 11.20 C ATOM 247 O ASP A 18 -2.925 2.085 1.579 1.00 54.21 O ATOM 248 CB ASP A 18 -4.180 -0.024 3.678 1.00 72.23 C ATOM 249 CG ASP A 18 -5.617 -0.454 3.452 1.00 15.13 C ATOM 250 OD1 ASP A 18 -6.499 0.006 4.206 1.00 43.33 O ATOM 251 OD2 ASP A 18 -5.858 -1.250 2.520 1.00 72.10 O ATOM 0 H ASP A 18 -2.616 -1.889 3.295 1.00 11.15 H new ATOM 0 HA ASP A 18 -3.994 -0.231 1.548 1.00 13.30 H new ATOM 0 HB2 ASP A 18 -3.737 -0.642 4.459 1.00 72.23 H new ATOM 0 HB3 ASP A 18 -4.164 1.005 4.037 1.00 72.23 H new ATOM 255 N GLU A 19 -1.308 1.140 2.824 1.00 44.21 N ATOM 256 CA GLU A 19 -0.415 2.289 2.734 1.00 70.24 C ATOM 257 C GLU A 19 -0.019 2.558 1.285 1.00 54.23 C ATOM 258 O GLU A 19 0.206 3.703 0.894 1.00 72.44 O ATOM 259 CB GLU A 19 0.837 2.058 3.583 1.00 3.45 C ATOM 260 CG GLU A 19 0.681 2.494 5.030 1.00 23.14 C ATOM 261 CD GLU A 19 2.010 2.790 5.697 1.00 31.23 C ATOM 262 OE1 GLU A 19 2.954 3.193 4.985 1.00 34.31 O ATOM 263 OE2 GLU A 19 2.107 2.620 6.930 1.00 21.53 O ATOM 0 H GLU A 19 -0.940 0.361 3.370 1.00 44.21 H new ATOM 0 HA GLU A 19 -0.947 3.161 3.115 1.00 70.24 H new ATOM 0 HB2 GLU A 19 1.093 0.999 3.557 1.00 3.45 H new ATOM 0 HB3 GLU A 19 1.672 2.598 3.138 1.00 3.45 H new ATOM 0 HG2 GLU A 19 0.052 3.383 5.072 1.00 23.14 H new ATOM 0 HG3 GLU A 19 0.165 1.712 5.587 1.00 23.14 H new ATOM 268 N CYS A 20 0.067 1.493 0.494 1.00 12.33 N ATOM 269 CA CYS A 20 0.438 1.612 -0.911 1.00 35.21 C ATOM 270 C CYS A 20 -0.800 1.790 -1.786 1.00 41.05 C ATOM 271 O CYS A 20 -1.744 1.001 -1.716 1.00 32.13 O ATOM 272 CB CYS A 20 1.219 0.376 -1.359 1.00 53.00 C ATOM 273 SG CYS A 20 2.931 0.727 -1.875 1.00 4.22 S ATOM 0 H CYS A 20 -0.115 0.538 0.803 1.00 12.33 H new ATOM 0 HA CYS A 20 1.070 2.493 -1.022 1.00 35.21 H new ATOM 0 HB2 CYS A 20 1.237 -0.345 -0.542 1.00 53.00 H new ATOM 0 HB3 CYS A 20 0.690 -0.095 -2.188 1.00 53.00 H new ATOM 277 N CYS A 21 -0.789 2.832 -2.611 1.00 12.50 N ATOM 278 CA CYS A 21 -1.909 3.114 -3.501 1.00 4.44 C ATOM 279 C CYS A 21 -2.156 1.948 -4.453 1.00 32.03 C ATOM 280 O CYS A 21 -3.284 1.716 -4.888 1.00 13.43 O ATOM 281 CB CYS A 21 -1.642 4.392 -4.300 1.00 22.10 C ATOM 282 SG CYS A 21 -2.805 5.748 -3.945 1.00 13.22 S ATOM 0 H CYS A 21 -0.017 3.495 -2.682 1.00 12.50 H new ATOM 0 HA CYS A 21 -2.800 3.254 -2.889 1.00 4.44 H new ATOM 0 HB2 CYS A 21 -0.628 4.733 -4.091 1.00 22.10 H new ATOM 0 HB3 CYS A 21 -1.687 4.159 -5.364 1.00 22.10 H new ATOM 286 N SER A 22 -1.093 1.216 -4.771 1.00 34.32 N ATOM 287 CA SER A 22 -1.193 0.076 -5.674 1.00 4.02 C ATOM 288 C SER A 22 -1.633 -1.177 -4.921 1.00 60.11 C ATOM 289 O SER A 22 -2.064 -2.159 -5.525 1.00 73.30 O ATOM 290 CB SER A 22 0.149 -0.175 -6.364 1.00 64.11 C ATOM 291 OG SER A 22 0.024 -1.150 -7.386 1.00 30.25 O ATOM 0 H SER A 22 -0.153 1.392 -4.417 1.00 34.32 H new ATOM 0 HA SER A 22 -1.944 0.308 -6.429 1.00 4.02 H new ATOM 0 HB2 SER A 22 0.522 0.756 -6.790 1.00 64.11 H new ATOM 0 HB3 SER A 22 0.883 -0.506 -5.629 1.00 64.11 H new ATOM 0 HG SER A 22 0.895 -1.291 -7.812 1.00 30.25 H new ATOM 296 N LYS A 23 -1.519 -1.133 -3.598 1.00 41.13 N ATOM 297 CA LYS A 23 -1.904 -2.262 -2.760 1.00 41.04 C ATOM 298 C LYS A 23 -1.017 -3.472 -3.033 1.00 44.22 C ATOM 299 O LYS A 23 -1.508 -4.590 -3.192 1.00 31.24 O ATOM 300 CB LYS A 23 -3.371 -2.627 -3.002 1.00 71.41 C ATOM 301 CG LYS A 23 -4.316 -1.442 -2.905 1.00 25.51 C ATOM 302 CD LYS A 23 -5.231 -1.555 -1.697 1.00 62.54 C ATOM 303 CE LYS A 23 -6.449 -2.415 -1.999 1.00 63.21 C ATOM 304 NZ LYS A 23 -7.527 -2.223 -0.989 1.00 71.15 N ATOM 0 H LYS A 23 -1.163 -0.328 -3.083 1.00 41.13 H new ATOM 0 HA LYS A 23 -1.776 -1.968 -1.718 1.00 41.04 H new ATOM 0 HB2 LYS A 23 -3.467 -3.077 -3.990 1.00 71.41 H new ATOM 0 HB3 LYS A 23 -3.673 -3.382 -2.277 1.00 71.41 H new ATOM 0 HG2 LYS A 23 -3.739 -0.520 -2.840 1.00 25.51 H new ATOM 0 HG3 LYS A 23 -4.916 -1.379 -3.813 1.00 25.51 H new ATOM 0 HD2 LYS A 23 -4.680 -1.984 -0.860 1.00 62.54 H new ATOM 0 HD3 LYS A 23 -5.554 -0.560 -1.389 1.00 62.54 H new ATOM 0 HE2 LYS A 23 -6.831 -2.169 -2.990 1.00 63.21 H new ATOM 0 HE3 LYS A 23 -6.156 -3.465 -2.022 1.00 63.21 H new ATOM 0 HZ1 LYS A 23 -8.340 -2.826 -1.230 1.00 71.15 H new ATOM 0 HZ2 LYS A 23 -7.170 -2.482 -0.047 1.00 71.15 H new ATOM 0 HZ3 LYS A 23 -7.825 -1.227 -0.984 1.00 71.15 H new ATOM 314 N ARG A 24 0.290 -3.241 -3.087 1.00 21.34 N ATOM 315 CA ARG A 24 1.245 -4.313 -3.343 1.00 21.41 C ATOM 316 C ARG A 24 2.370 -4.295 -2.311 1.00 0.40 C ATOM 317 O ARG A 24 3.512 -4.642 -2.615 1.00 5.40 O ATOM 318 CB ARG A 24 1.829 -4.181 -4.751 1.00 31.31 C ATOM 319 CG ARG A 24 1.201 -5.127 -5.761 1.00 1.11 C ATOM 320 CD ARG A 24 1.428 -6.582 -5.377 1.00 22.03 C ATOM 321 NE ARG A 24 1.450 -7.458 -6.545 1.00 72.42 N ATOM 322 CZ ARG A 24 0.356 -7.882 -7.167 1.00 51.15 C ATOM 323 NH1 ARG A 24 -0.841 -7.510 -6.737 1.00 0.15 N ATOM 324 NH2 ARG A 24 0.459 -8.678 -8.224 1.00 2.41 N ATOM 0 H ARG A 24 0.712 -2.322 -2.957 1.00 21.34 H new ATOM 0 HA ARG A 24 0.716 -5.263 -3.265 1.00 21.41 H new ATOM 0 HB2 ARG A 24 1.697 -3.155 -5.095 1.00 31.31 H new ATOM 0 HB3 ARG A 24 2.902 -4.368 -4.709 1.00 31.31 H new ATOM 0 HG2 ARG A 24 0.131 -4.930 -5.829 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.623 -4.940 -6.748 1.00 1.11 H new ATOM 0 HD2 ARG A 24 2.371 -6.672 -4.838 1.00 22.03 H new ATOM 0 HD3 ARG A 24 0.640 -6.905 -4.696 1.00 22.03 H new ATOM 0 HE ARG A 24 2.356 -7.761 -6.903 1.00 72.42 H new ATOM 0 HH11 ARG A 24 -0.924 -6.896 -5.926 1.00 0.15 H new ATOM 0 HH12 ARG A 24 -1.680 -7.837 -7.217 1.00 0.15 H new ATOM 0 HH21 ARG A 24 1.379 -8.964 -8.559 1.00 2.41 H new ATOM 0 HH22 ARG A 24 -0.382 -9.003 -8.701 1.00 2.41 H new ATOM 335 N CYS A 25 2.040 -3.889 -1.089 1.00 43.43 N ATOM 336 CA CYS A 25 3.020 -3.824 -0.013 1.00 42.23 C ATOM 337 C CYS A 25 3.111 -5.160 0.721 1.00 34.23 C ATOM 338 O CYS A 25 2.137 -5.912 0.787 1.00 13.14 O ATOM 339 CB CYS A 25 2.655 -2.712 0.972 1.00 20.11 C ATOM 340 SG CYS A 25 4.070 -2.061 1.916 1.00 35.53 S ATOM 0 H CYS A 25 1.100 -3.600 -0.820 1.00 43.43 H new ATOM 0 HA CYS A 25 3.992 -3.604 -0.454 1.00 42.23 H new ATOM 0 HB2 CYS A 25 2.191 -1.893 0.423 1.00 20.11 H new ATOM 0 HB3 CYS A 25 1.909 -3.091 1.671 1.00 20.11 H new ATOM 344 N LEU A 26 4.285 -5.447 1.272 1.00 72.20 N ATOM 345 CA LEU A 26 4.504 -6.692 2.001 1.00 55.12 C ATOM 346 C LEU A 26 5.197 -6.426 3.334 1.00 43.12 C ATOM 347 O LEU A 26 5.951 -5.463 3.472 1.00 44.04 O ATOM 348 CB LEU A 26 5.341 -7.658 1.161 1.00 32.20 C ATOM 349 CG LEU A 26 5.397 -9.103 1.658 1.00 51.14 C ATOM 350 CD1 LEU A 26 4.140 -9.856 1.252 1.00 41.23 C ATOM 351 CD2 LEU A 26 6.637 -9.803 1.122 1.00 33.40 C ATOM 0 H LEU A 26 5.100 -4.835 1.228 1.00 72.20 H new ATOM 0 HA LEU A 26 3.532 -7.144 2.201 1.00 55.12 H new ATOM 0 HB2 LEU A 26 4.947 -7.659 0.145 1.00 32.20 H new ATOM 0 HB3 LEU A 26 6.359 -7.273 1.108 1.00 32.20 H new ATOM 0 HG LEU A 26 5.453 -9.091 2.747 1.00 51.14 H new ATOM 0 HD11 LEU A 26 4.198 -10.882 1.614 1.00 41.23 H new ATOM 0 HD12 LEU A 26 3.267 -9.367 1.685 1.00 41.23 H new ATOM 0 HD13 LEU A 26 4.053 -9.859 0.166 1.00 41.23 H new ATOM 0 HD21 LEU A 26 6.661 -10.830 1.486 1.00 33.40 H new ATOM 0 HD22 LEU A 26 6.612 -9.804 0.032 1.00 33.40 H new ATOM 0 HD23 LEU A 26 7.528 -9.277 1.464 1.00 33.40 H new ATOM 362 N PHE A 27 4.937 -7.288 4.311 1.00 74.42 N ATOM 363 CA PHE A 27 5.537 -7.148 5.633 1.00 12.34 C ATOM 364 C PHE A 27 7.044 -7.379 5.574 1.00 21.32 C ATOM 365 O PHE A 27 7.802 -6.813 6.362 1.00 65.24 O ATOM 366 CB PHE A 27 4.897 -8.133 6.614 1.00 52.45 C ATOM 367 CG PHE A 27 3.575 -7.667 7.153 1.00 34.22 C ATOM 368 CD1 PHE A 27 2.526 -7.376 6.296 1.00 21.20 C ATOM 369 CD2 PHE A 27 3.381 -7.519 8.517 1.00 13.42 C ATOM 370 CE1 PHE A 27 1.308 -6.948 6.790 1.00 44.41 C ATOM 371 CE2 PHE A 27 2.166 -7.092 9.016 1.00 22.04 C ATOM 372 CZ PHE A 27 1.128 -6.805 8.151 1.00 55.32 C ATOM 0 H PHE A 27 4.315 -8.091 4.213 1.00 74.42 H new ATOM 0 HA PHE A 27 5.356 -6.131 5.980 1.00 12.34 H new ATOM 0 HB2 PHE A 27 4.759 -9.093 6.115 1.00 52.45 H new ATOM 0 HB3 PHE A 27 5.581 -8.301 7.446 1.00 52.45 H new ATOM 0 HD1 PHE A 27 2.661 -7.485 5.230 1.00 21.20 H new ATOM 0 HD2 PHE A 27 4.190 -7.740 9.198 1.00 13.42 H new ATOM 0 HE1 PHE A 27 0.498 -6.726 6.111 1.00 44.41 H new ATOM 0 HE2 PHE A 27 2.028 -6.983 10.081 1.00 22.04 H new ATOM 0 HZ PHE A 27 0.178 -6.469 8.539 1.00 55.32 H new ATOM 381 N TYR A 28 7.472 -8.215 4.634 1.00 24.15 N ATOM 382 CA TYR A 28 8.887 -8.525 4.473 1.00 42.22 C ATOM 383 C TYR A 28 9.570 -7.501 3.572 1.00 64.32 C ATOM 384 O TYR A 28 10.609 -6.944 3.922 1.00 52.42 O ATOM 385 CB TYR A 28 9.061 -9.929 3.892 1.00 43.05 C ATOM 386 CG TYR A 28 8.570 -11.029 4.806 1.00 43.42 C ATOM 387 CD1 TYR A 28 9.396 -11.566 5.784 1.00 4.24 C ATOM 388 CD2 TYR A 28 7.279 -11.530 4.690 1.00 65.43 C ATOM 389 CE1 TYR A 28 8.951 -12.572 6.621 1.00 31.12 C ATOM 390 CE2 TYR A 28 6.825 -12.534 5.523 1.00 14.24 C ATOM 391 CZ TYR A 28 7.665 -13.051 6.487 1.00 71.23 C ATOM 392 OH TYR A 28 7.218 -14.052 7.318 1.00 4.41 O ATOM 0 H TYR A 28 6.858 -8.690 3.972 1.00 24.15 H new ATOM 0 HA TYR A 28 9.355 -8.486 5.457 1.00 42.22 H new ATOM 0 HB2 TYR A 28 8.526 -9.990 2.945 1.00 43.05 H new ATOM 0 HB3 TYR A 28 10.116 -10.094 3.673 1.00 43.05 H new ATOM 0 HD1 TYR A 28 10.403 -11.191 5.893 1.00 4.24 H new ATOM 0 HD2 TYR A 28 6.619 -11.127 3.936 1.00 65.43 H new ATOM 0 HE1 TYR A 28 9.607 -12.980 7.376 1.00 31.12 H new ATOM 0 HE2 TYR A 28 5.818 -12.912 5.420 1.00 14.24 H new ATOM 0 HH TYR A 28 6.290 -14.274 7.093 1.00 4.41 H new ATOM 401 N ALA A 29 8.976 -7.258 2.408 1.00 61.12 N ATOM 402 CA ALA A 29 9.523 -6.299 1.456 1.00 21.34 C ATOM 403 C ALA A 29 9.421 -4.875 1.991 1.00 24.31 C ATOM 404 O ALA A 29 10.343 -4.075 1.835 1.00 43.14 O ATOM 405 CB ALA A 29 8.807 -6.416 0.119 1.00 2.14 C ATOM 0 H ALA A 29 8.116 -7.712 2.102 1.00 61.12 H new ATOM 0 HA ALA A 29 10.579 -6.529 1.311 1.00 21.34 H new ATOM 0 HB1 ALA A 29 9.226 -5.694 -0.582 1.00 2.14 H new ATOM 0 HB2 ALA A 29 8.937 -7.423 -0.276 1.00 2.14 H new ATOM 0 HB3 ALA A 29 7.745 -6.214 0.256 1.00 2.14 H new ATOM 411 N ALA A 30 8.293 -4.565 2.622 1.00 71.15 N ATOM 412 CA ALA A 30 8.070 -3.237 3.181 1.00 3.03 C ATOM 413 C ALA A 30 8.074 -2.173 2.087 1.00 12.05 C ATOM 414 O ALA A 30 8.091 -0.976 2.372 1.00 32.52 O ATOM 415 CB ALA A 30 9.128 -2.922 4.228 1.00 72.24 C ATOM 0 H ALA A 30 7.519 -5.216 2.759 1.00 71.15 H new ATOM 0 HA ALA A 30 7.089 -3.229 3.656 1.00 3.03 H new ATOM 0 HB1 ALA A 30 8.950 -1.928 4.637 1.00 72.24 H new ATOM 0 HB2 ALA A 30 9.077 -3.659 5.030 1.00 72.24 H new ATOM 0 HB3 ALA A 30 10.116 -2.953 3.768 1.00 72.24 H new ATOM 421 N LYS A 31 8.057 -2.619 0.836 1.00 34.24 N ATOM 422 CA LYS A 31 8.057 -1.706 -0.302 1.00 22.22 C ATOM 423 C LYS A 31 7.154 -2.225 -1.416 1.00 22.40 C ATOM 424 O LYS A 31 7.125 -3.423 -1.697 1.00 1.32 O ATOM 425 CB LYS A 31 9.480 -1.517 -0.829 1.00 4.22 C ATOM 426 CG LYS A 31 9.536 -1.008 -2.260 1.00 12.42 C ATOM 427 CD LYS A 31 9.645 -2.152 -3.254 1.00 61.02 C ATOM 428 CE LYS A 31 11.072 -2.671 -3.352 1.00 62.44 C ATOM 429 NZ LYS A 31 11.280 -3.493 -4.576 1.00 3.33 N ATOM 0 H LYS A 31 8.043 -3.607 0.584 1.00 34.24 H new ATOM 0 HA LYS A 31 7.671 -0.744 0.035 1.00 22.22 H new ATOM 0 HB2 LYS A 31 10.008 -0.816 -0.182 1.00 4.22 H new ATOM 0 HB3 LYS A 31 10.010 -2.468 -0.769 1.00 4.22 H new ATOM 0 HG2 LYS A 31 8.642 -0.422 -2.474 1.00 12.42 H new ATOM 0 HG3 LYS A 31 10.390 -0.341 -2.377 1.00 12.42 H new ATOM 0 HD2 LYS A 31 8.982 -2.963 -2.952 1.00 61.02 H new ATOM 0 HD3 LYS A 31 9.311 -1.816 -4.235 1.00 61.02 H new ATOM 0 HE2 LYS A 31 11.765 -1.830 -3.357 1.00 62.44 H new ATOM 0 HE3 LYS A 31 11.303 -3.268 -2.470 1.00 62.44 H new ATOM 0 HZ1 LYS A 31 12.264 -3.393 -4.898 1.00 3.33 H new ATOM 0 HZ2 LYS A 31 11.086 -4.492 -4.360 1.00 3.33 H new ATOM 0 HZ3 LYS A 31 10.636 -3.169 -5.325 1.00 3.33 H new ATOM 439 N CYS A 32 6.419 -1.315 -2.048 1.00 14.43 N ATOM 440 CA CYS A 32 5.517 -1.682 -3.132 1.00 55.04 C ATOM 441 C CYS A 32 6.244 -2.506 -4.191 1.00 42.15 C ATOM 442 O CYS A 32 7.138 -2.008 -4.875 1.00 65.14 O ATOM 443 CB CYS A 32 4.917 -0.426 -3.770 1.00 44.43 C ATOM 444 SG CYS A 32 3.111 -0.285 -3.580 1.00 21.24 S ATOM 0 H CYS A 32 6.431 -0.319 -1.828 1.00 14.43 H new ATOM 0 HA CYS A 32 4.714 -2.289 -2.714 1.00 55.04 H new ATOM 0 HB2 CYS A 32 5.388 0.453 -3.329 1.00 44.43 H new ATOM 0 HB3 CYS A 32 5.161 -0.419 -4.832 1.00 44.43 H new ATOM 448 N VAL A 33 5.852 -3.769 -4.321 1.00 0.54 N ATOM 449 CA VAL A 33 6.464 -4.662 -5.297 1.00 35.11 C ATOM 450 C VAL A 33 5.447 -5.124 -6.335 1.00 1.55 C ATOM 451 O VAL A 33 4.336 -5.531 -5.992 1.00 55.23 O ATOM 452 CB VAL A 33 7.082 -5.898 -4.616 1.00 31.33 C ATOM 453 CG1 VAL A 33 8.450 -5.563 -4.040 1.00 71.52 C ATOM 454 CG2 VAL A 33 6.155 -6.429 -3.533 1.00 3.21 C ATOM 0 H VAL A 33 5.113 -4.197 -3.763 1.00 0.54 H new ATOM 0 HA VAL A 33 7.252 -4.096 -5.793 1.00 35.11 H new ATOM 0 HB VAL A 33 7.211 -6.678 -5.367 1.00 31.33 H new ATOM 0 HG11 VAL A 33 8.871 -6.448 -3.563 1.00 71.52 H new ATOM 0 HG12 VAL A 33 9.111 -5.234 -4.841 1.00 71.52 H new ATOM 0 HG13 VAL A 33 8.349 -4.767 -3.302 1.00 71.52 H new ATOM 0 HG21 VAL A 33 6.607 -7.302 -3.063 1.00 3.21 H new ATOM 0 HG22 VAL A 33 5.992 -5.656 -2.782 1.00 3.21 H new ATOM 0 HG23 VAL A 33 5.200 -6.710 -3.977 1.00 3.21 H new ATOM 464 N SER A 34 5.834 -5.057 -7.604 1.00 34.41 N ATOM 465 CA SER A 34 4.954 -5.465 -8.693 1.00 1.31 C ATOM 466 C SER A 34 4.440 -6.885 -8.475 1.00 14.03 C ATOM 467 O SER A 34 5.155 -7.740 -7.955 1.00 14.13 O ATOM 468 CB SER A 34 5.690 -5.377 -10.032 1.00 75.31 C ATOM 469 OG SER A 34 4.792 -5.525 -11.118 1.00 52.24 O ATOM 0 H SER A 34 6.750 -4.724 -7.904 1.00 34.41 H new ATOM 0 HA SER A 34 4.100 -4.787 -8.710 1.00 1.31 H new ATOM 0 HB2 SER A 34 6.201 -4.417 -10.107 1.00 75.31 H new ATOM 0 HB3 SER A 34 6.456 -6.151 -10.081 1.00 75.31 H new ATOM 0 HG SER A 34 5.286 -5.463 -11.962 1.00 52.24 H new