USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0322 X(o=-0.032,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.0707 K(o=-0.071,f=-3.7!) USER MOD Single : A 14 HIS : no HD1:sc= -0.274 X(o=-0.27,f=-0.013) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00969 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+ -146:sc= -0.097 (180deg=-0.807) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -0.935 1.792 -5.991 1.00 72.33 N ATOM 32 CA CYS A 3 -0.929 2.792 -7.053 1.00 43.33 C ATOM 33 C CYS A 3 -2.343 3.050 -7.564 1.00 43.21 C ATOM 34 O CYS A 3 -3.222 2.196 -7.450 1.00 42.34 O ATOM 35 CB CYS A 3 -0.033 2.334 -8.205 1.00 55.12 C ATOM 36 SG CYS A 3 -0.338 0.624 -8.752 1.00 33.24 S ATOM 0 HA CYS A 3 -0.535 3.722 -6.643 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.177 3.006 -9.051 1.00 55.12 H new ATOM 0 HB3 CYS A 3 1.009 2.425 -7.899 1.00 55.12 H new ATOM 41 N ALA A 4 -2.554 4.234 -8.130 1.00 13.20 N ATOM 42 CA ALA A 4 -3.860 4.605 -8.662 1.00 44.14 C ATOM 43 C ALA A 4 -4.027 4.117 -10.097 1.00 41.44 C ATOM 44 O ALA A 4 -3.047 3.818 -10.778 1.00 21.54 O ATOM 45 CB ALA A 4 -4.050 6.113 -8.590 1.00 44.33 C ATOM 0 H ALA A 4 -1.837 4.953 -8.232 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.624 4.124 -8.051 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.029 6.376 -8.990 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -3.983 6.439 -7.552 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.274 6.606 -9.176 1.00 44.33 H new ATOM 51 N GLU A 5 -5.275 4.037 -10.548 1.00 12.14 N ATOM 52 CA GLU A 5 -5.569 3.583 -11.902 1.00 52.13 C ATOM 53 C GLU A 5 -6.125 4.724 -12.750 1.00 43.43 C ATOM 54 O GLU A 5 -6.329 5.835 -12.259 1.00 3.31 O ATOM 55 CB GLU A 5 -6.567 2.424 -11.869 1.00 55.21 C ATOM 56 CG GLU A 5 -5.950 1.101 -11.449 1.00 31.41 C ATOM 57 CD GLU A 5 -6.838 -0.086 -11.771 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.946 0.129 -12.306 1.00 0.02 O ATOM 59 OE2 GLU A 5 -6.425 -1.229 -11.487 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.098 4.280 -9.996 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.638 3.239 -12.353 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.376 2.672 -11.182 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.012 2.310 -12.858 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -4.989 0.977 -11.949 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.751 1.121 -10.377 1.00 31.41 H new ATOM 66 N LYS A 6 -6.368 4.442 -14.025 1.00 53.43 N ATOM 67 CA LYS A 6 -6.900 5.442 -14.943 1.00 22.21 C ATOM 68 C LYS A 6 -8.197 6.040 -14.403 1.00 10.44 C ATOM 69 O LYS A 6 -9.160 5.322 -14.139 1.00 72.14 O ATOM 70 CB LYS A 6 -7.148 4.820 -16.319 1.00 73.14 C ATOM 71 CG LYS A 6 -7.485 5.838 -17.394 1.00 4.13 C ATOM 72 CD LYS A 6 -8.123 5.180 -18.606 1.00 53.41 C ATOM 73 CE LYS A 6 -8.873 6.190 -19.460 1.00 41.42 C ATOM 74 NZ LYS A 6 -7.949 6.989 -20.313 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.205 3.528 -14.447 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.164 6.240 -15.039 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.261 4.264 -16.622 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -7.964 4.101 -16.242 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.164 6.587 -16.987 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.578 6.361 -17.698 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -7.352 4.696 -19.206 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.809 4.399 -18.278 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.592 5.669 -20.092 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -9.442 6.859 -18.815 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -8.498 7.666 -20.880 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -7.279 7.507 -19.709 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -7.424 6.353 -20.946 1.00 73.04 H new ATOM 88 N GLY A 7 -8.212 7.360 -14.243 1.00 65.54 N ATOM 89 CA GLY A 7 -9.395 8.032 -13.737 1.00 35.34 C ATOM 90 C GLY A 7 -9.370 8.193 -12.231 1.00 65.24 C ATOM 91 O GLY A 7 -10.083 9.032 -11.678 1.00 13.33 O ATOM 0 H GLY A 7 -7.427 7.976 -14.455 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.479 9.014 -14.203 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.281 7.466 -14.024 1.00 35.34 H new ATOM 95 N ILE A 8 -8.549 7.389 -11.565 1.00 53.05 N ATOM 96 CA ILE A 8 -8.435 7.446 -10.113 1.00 25.51 C ATOM 97 C ILE A 8 -7.606 8.649 -9.673 1.00 21.01 C ATOM 98 O ILE A 8 -6.376 8.620 -9.722 1.00 10.01 O ATOM 99 CB ILE A 8 -7.798 6.164 -9.546 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.592 4.934 -9.992 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.726 6.234 -8.028 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.042 4.964 -9.561 1.00 31.12 C ATOM 0 H ILE A 8 -7.953 6.690 -12.008 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.448 7.542 -9.722 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.783 6.078 -9.934 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.545 4.855 -11.078 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.119 4.039 -9.587 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.273 5.320 -7.643 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.122 7.091 -7.732 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.731 6.341 -7.621 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.544 4.062 -9.911 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.097 5.012 -8.473 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.530 5.840 -9.988 1.00 31.12 H new ATOM 114 N LYS A 9 -8.288 9.706 -9.244 1.00 24.43 N ATOM 115 CA LYS A 9 -7.617 10.918 -8.792 1.00 63.34 C ATOM 116 C LYS A 9 -6.609 10.605 -7.690 1.00 64.35 C ATOM 117 O LYS A 9 -6.925 9.904 -6.727 1.00 64.23 O ATOM 118 CB LYS A 9 -8.642 11.935 -8.286 1.00 13.33 C ATOM 119 CG LYS A 9 -9.283 12.754 -9.392 1.00 43.05 C ATOM 120 CD LYS A 9 -10.698 13.172 -9.027 1.00 53.10 C ATOM 121 CE LYS A 9 -11.390 13.869 -10.190 1.00 71.31 C ATOM 122 NZ LYS A 9 -10.860 15.243 -10.407 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.306 9.747 -9.200 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.080 11.343 -9.640 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.422 11.409 -7.736 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.155 12.609 -7.582 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.679 13.641 -9.586 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.301 12.172 -10.314 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.274 12.294 -8.733 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.671 13.839 -8.165 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -11.256 13.281 -11.098 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -12.462 13.919 -9.998 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -11.356 15.684 -11.207 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -11.010 15.812 -9.550 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -9.842 15.194 -10.616 1.00 32.34 H new ATOM 136 N CYS A 10 -5.397 11.128 -7.837 1.00 32.15 N ATOM 137 CA CYS A 10 -4.343 10.905 -6.855 1.00 13.41 C ATOM 138 C CYS A 10 -3.855 12.228 -6.270 1.00 5.45 C ATOM 139 O CYS A 10 -3.662 13.204 -6.994 1.00 62.30 O ATOM 140 CB CYS A 10 -3.172 10.154 -7.493 1.00 31.41 C ATOM 141 SG CYS A 10 -2.613 10.857 -9.077 1.00 21.53 S ATOM 0 H CYS A 10 -5.120 11.710 -8.628 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.756 10.301 -6.047 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.335 10.148 -6.795 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.463 9.116 -7.651 1.00 31.41 H new ATOM 146 N HIS A 11 -3.657 12.250 -4.957 1.00 42.42 N ATOM 147 CA HIS A 11 -3.192 13.452 -4.274 1.00 71.02 C ATOM 148 C HIS A 11 -1.673 13.437 -4.123 1.00 41.55 C ATOM 149 O HIS A 11 -0.995 14.404 -4.470 1.00 55.20 O ATOM 150 CB HIS A 11 -3.851 13.573 -2.900 1.00 11.35 C ATOM 151 CG HIS A 11 -5.294 13.970 -2.961 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.825 14.992 -2.203 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.318 13.476 -3.696 1.00 65.15 C ATOM 154 CE1 HIS A 11 -7.114 15.110 -2.469 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.438 14.201 -3.372 1.00 31.32 N ATOM 0 H HIS A 11 -3.811 11.449 -4.344 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.472 14.314 -4.879 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.767 12.618 -2.380 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.305 14.307 -2.308 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -6.264 12.663 -4.405 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.788 15.827 -2.024 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.369 14.061 -3.764 1.00 31.32 H new ATOM 163 N ASN A 12 -1.147 12.334 -3.602 1.00 53.42 N ATOM 164 CA ASN A 12 0.292 12.193 -3.405 1.00 34.40 C ATOM 165 C ASN A 12 0.780 10.838 -3.906 1.00 30.21 C ATOM 166 O ASN A 12 1.952 10.493 -3.750 1.00 3.20 O ATOM 167 CB ASN A 12 0.642 12.359 -1.924 1.00 60.31 C ATOM 168 CG ASN A 12 0.093 11.232 -1.070 1.00 4.41 C ATOM 169 OD1 ASN A 12 -1.026 10.766 -1.284 1.00 15.32 O ATOM 170 ND2 ASN A 12 0.879 10.791 -0.096 1.00 31.33 N ATOM 0 H ASN A 12 -1.694 11.525 -3.309 1.00 53.42 H new ATOM 0 HA ASN A 12 0.791 12.973 -3.980 1.00 34.40 H new ATOM 0 HB2 ASN A 12 1.725 12.401 -1.812 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.247 13.309 -1.564 1.00 60.31 H new ATOM 0 HD21 ASN A 12 0.563 10.036 0.512 1.00 31.33 H new ATOM 0 HD22 ASN A 12 1.799 11.207 0.045 1.00 31.33 H new ATOM 177 N ILE A 13 -0.126 10.074 -4.507 1.00 62.34 N ATOM 178 CA ILE A 13 0.214 8.757 -5.032 1.00 4.52 C ATOM 179 C ILE A 13 0.373 8.795 -6.548 1.00 72.33 C ATOM 180 O ILE A 13 -0.169 9.673 -7.219 1.00 32.32 O ATOM 181 CB ILE A 13 -0.856 7.712 -4.666 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.336 6.299 -4.941 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.138 7.972 -5.442 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.159 5.214 -4.284 1.00 23.52 C ATOM 0 H ILE A 13 -1.100 10.344 -4.642 1.00 62.34 H new ATOM 0 HA ILE A 13 1.162 8.470 -4.576 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.076 7.796 -3.602 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.320 6.130 -6.018 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.694 6.225 -4.591 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.884 7.225 -5.172 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.515 8.966 -5.200 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.935 7.912 -6.511 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.733 4.239 -4.522 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -1.155 5.358 -3.204 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.184 5.261 -4.652 1.00 23.52 H new ATOM 196 N HIS A 14 1.120 7.834 -7.083 1.00 34.25 N ATOM 197 CA HIS A 14 1.351 7.756 -8.521 1.00 73.30 C ATOM 198 C HIS A 14 0.526 6.631 -9.143 1.00 40.11 C ATOM 199 O HIS A 14 0.192 5.651 -8.475 1.00 51.13 O ATOM 200 CB HIS A 14 2.835 7.535 -8.811 1.00 72.22 C ATOM 201 CG HIS A 14 3.365 6.240 -8.276 1.00 52.12 C ATOM 202 ND1 HIS A 14 3.571 5.128 -9.063 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.731 5.885 -7.021 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.040 4.143 -8.318 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.147 4.577 -7.075 1.00 71.45 N ATOM 0 H HIS A 14 1.575 7.099 -6.542 1.00 34.25 H new ATOM 0 HA HIS A 14 1.040 8.701 -8.965 1.00 73.30 H new ATOM 0 HB2 HIS A 14 2.994 7.565 -9.889 1.00 72.22 H new ATOM 0 HB3 HIS A 14 3.407 8.357 -8.381 1.00 72.22 H new ATOM 0 HD2 HIS A 14 3.701 6.513 -6.143 1.00 3.32 H new ATOM 0 HE1 HIS A 14 4.293 3.152 -8.666 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.484 4.029 -6.283 1.00 71.45 H new ATOM 213 N CYS A 15 0.202 6.780 -10.422 1.00 34.01 N ATOM 214 CA CYS A 15 -0.584 5.778 -11.134 1.00 30.12 C ATOM 215 C CYS A 15 0.260 4.547 -11.447 1.00 53.45 C ATOM 216 O CYS A 15 1.469 4.646 -11.659 1.00 43.32 O ATOM 217 CB CYS A 15 -1.146 6.368 -12.429 1.00 74.22 C ATOM 218 SG CYS A 15 -1.952 7.988 -12.220 1.00 33.34 S ATOM 0 H CYS A 15 0.471 7.585 -10.988 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.411 5.476 -10.491 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.336 6.468 -13.152 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.866 5.668 -12.852 1.00 74.22 H new ATOM 223 N CYS A 16 -0.385 3.385 -11.474 1.00 71.44 N ATOM 224 CA CYS A 16 0.305 2.134 -11.761 1.00 71.12 C ATOM 225 C CYS A 16 0.991 2.190 -13.123 1.00 21.02 C ATOM 226 O CYS A 16 0.887 3.184 -13.841 1.00 51.14 O ATOM 227 CB CYS A 16 -0.681 0.963 -11.721 1.00 75.41 C ATOM 228 SG CYS A 16 -1.654 0.862 -10.186 1.00 50.24 S ATOM 0 H CYS A 16 -1.385 3.285 -11.300 1.00 71.44 H new ATOM 0 HA CYS A 16 1.068 1.985 -10.997 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.364 1.048 -12.566 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.128 0.032 -11.850 1.00 75.41 H new ATOM 233 N SER A 17 1.691 1.115 -13.471 1.00 65.23 N ATOM 234 CA SER A 17 2.396 1.043 -14.746 1.00 11.12 C ATOM 235 C SER A 17 1.448 1.315 -15.909 1.00 42.44 C ATOM 236 O SER A 17 0.301 0.870 -15.907 1.00 2.52 O ATOM 237 CB SER A 17 3.048 -0.331 -14.915 1.00 40.10 C ATOM 238 OG SER A 17 2.182 -1.363 -14.474 1.00 74.44 O ATOM 0 H SER A 17 1.785 0.283 -12.889 1.00 65.23 H new ATOM 0 HA SER A 17 3.172 1.809 -14.747 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.304 -0.489 -15.963 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.980 -0.367 -14.350 1.00 40.10 H new ATOM 0 HG SER A 17 2.620 -2.231 -14.594 1.00 74.44 H new ATOM 244 N GLY A 18 1.935 2.052 -16.902 1.00 33.02 N ATOM 245 CA GLY A 18 1.119 2.372 -18.059 1.00 44.11 C ATOM 246 C GLY A 18 0.403 3.701 -17.913 1.00 74.43 C ATOM 247 O GLY A 18 0.019 4.319 -18.907 1.00 64.43 O ATOM 0 H GLY A 18 2.881 2.434 -16.926 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.749 2.398 -18.948 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.384 1.582 -18.212 1.00 44.11 H new ATOM 251 N LEU A 19 0.223 4.141 -16.673 1.00 24.11 N ATOM 252 CA LEU A 19 -0.454 5.404 -16.400 1.00 60.22 C ATOM 253 C LEU A 19 0.469 6.365 -15.657 1.00 32.32 C ATOM 254 O LEU A 19 1.357 5.945 -14.915 1.00 42.01 O ATOM 255 CB LEU A 19 -1.722 5.160 -15.580 1.00 14.23 C ATOM 256 CG LEU A 19 -2.736 4.190 -16.186 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.548 3.514 -15.092 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.651 4.915 -17.161 1.00 41.13 C ATOM 0 H LEU A 19 0.536 3.642 -15.840 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.728 5.855 -17.354 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.430 4.783 -14.600 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.217 6.118 -15.419 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.191 3.421 -16.734 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.265 2.827 -15.542 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.880 2.960 -14.432 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.082 4.269 -14.516 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.366 4.209 -17.583 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.188 5.706 -16.637 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.056 5.351 -17.963 1.00 41.13 H new ATOM 270 N THR A 20 0.251 7.662 -15.860 1.00 60.22 N ATOM 271 CA THR A 20 1.062 8.684 -15.210 1.00 72.20 C ATOM 272 C THR A 20 0.187 9.692 -14.473 1.00 12.50 C ATOM 273 O THR A 20 -0.816 10.165 -15.006 1.00 35.11 O ATOM 274 CB THR A 20 1.944 9.433 -16.226 1.00 60.35 C ATOM 275 OG1 THR A 20 2.696 8.496 -17.006 1.00 31.33 O ATOM 276 CG2 THR A 20 2.893 10.389 -15.518 1.00 54.11 C ATOM 0 H THR A 20 -0.480 8.028 -16.469 1.00 60.22 H new ATOM 0 HA THR A 20 1.703 8.170 -14.494 1.00 72.20 H new ATOM 0 HB THR A 20 1.294 10.012 -16.882 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.253 8.980 -17.651 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.506 10.907 -16.256 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.317 11.119 -14.949 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.537 9.828 -14.841 1.00 54.11 H new ATOM 284 N CYS A 21 0.574 10.017 -13.243 1.00 62.33 N ATOM 285 CA CYS A 21 -0.174 10.969 -12.432 1.00 53.03 C ATOM 286 C CYS A 21 -0.037 12.383 -12.990 1.00 53.45 C ATOM 287 O CYS A 21 0.838 13.144 -12.577 1.00 43.23 O ATOM 288 CB CYS A 21 0.315 10.931 -10.984 1.00 22.12 C ATOM 289 SG CYS A 21 -0.904 11.535 -9.771 1.00 24.43 S ATOM 0 H CYS A 21 1.402 9.634 -12.787 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.226 10.686 -12.461 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.587 9.906 -10.730 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.221 11.531 -10.902 1.00 22.12 H new ATOM 294 N LYS A 22 -0.910 12.729 -13.930 1.00 73.52 N ATOM 295 CA LYS A 22 -0.890 14.051 -14.545 1.00 72.41 C ATOM 296 C LYS A 22 -1.711 15.043 -13.728 1.00 64.04 C ATOM 297 O LYS A 22 -2.720 14.679 -13.123 1.00 15.52 O ATOM 298 CB LYS A 22 -1.430 13.981 -15.975 1.00 23.13 C ATOM 299 CG LYS A 22 -0.429 13.434 -16.978 1.00 50.55 C ATOM 300 CD LYS A 22 -0.692 13.967 -18.375 1.00 32.32 C ATOM 301 CE LYS A 22 0.360 13.485 -19.363 1.00 23.25 C ATOM 302 NZ LYS A 22 -0.011 13.806 -20.770 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.641 12.111 -14.283 1.00 73.52 H new ATOM 0 HA LYS A 22 0.144 14.396 -14.571 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -2.322 13.355 -15.987 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.736 14.979 -16.288 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.581 13.703 -16.669 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.480 12.345 -16.987 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -1.679 13.647 -18.708 1.00 32.32 H new ATOM 0 HD3 LYS A 22 -0.701 15.057 -18.354 1.00 32.32 H new ATOM 0 HE2 LYS A 22 1.319 13.946 -19.126 1.00 23.25 H new ATOM 0 HE3 LYS A 22 0.490 12.408 -19.258 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 0.731 13.461 -21.412 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 -0.913 13.345 -21.005 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 -0.110 14.836 -20.877 1.00 52.21 H new ATOM 316 N CYS A 23 -1.275 16.299 -13.717 1.00 43.22 N ATOM 317 CA CYS A 23 -1.970 17.343 -12.976 1.00 72.34 C ATOM 318 C CYS A 23 -2.041 18.632 -13.789 1.00 50.21 C ATOM 319 O CYS A 23 -1.018 19.259 -14.071 1.00 42.52 O ATOM 320 CB CYS A 23 -1.268 17.607 -11.642 1.00 75.34 C ATOM 321 SG CYS A 23 -1.596 16.347 -10.368 1.00 44.34 S ATOM 0 H CYS A 23 -0.443 16.617 -14.214 1.00 43.22 H new ATOM 0 HA CYS A 23 -2.986 16.999 -12.782 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.193 17.663 -11.814 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.582 18.580 -11.265 1.00 75.34 H new ATOM 326 N LYS A 24 -3.254 19.025 -14.164 1.00 71.31 N ATOM 327 CA LYS A 24 -3.459 20.239 -14.943 1.00 64.23 C ATOM 328 C LYS A 24 -4.184 21.299 -14.118 1.00 23.40 C ATOM 329 O LYS A 24 -5.410 21.296 -14.026 1.00 51.42 O ATOM 330 CB LYS A 24 -4.261 19.927 -16.209 1.00 64.25 C ATOM 331 CG LYS A 24 -4.168 21.012 -17.270 1.00 44.21 C ATOM 332 CD LYS A 24 -4.455 20.460 -18.656 1.00 42.33 C ATOM 333 CE LYS A 24 -5.913 20.049 -18.801 1.00 52.03 C ATOM 334 NZ LYS A 24 -6.136 18.640 -18.377 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.111 18.519 -13.940 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.481 20.629 -15.226 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -3.907 18.986 -16.631 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -5.307 19.782 -15.940 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -4.876 21.809 -17.041 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -3.172 21.455 -17.253 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -4.212 21.212 -19.406 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -3.813 19.600 -18.847 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -6.538 20.712 -18.203 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -6.223 20.169 -19.839 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -6.879 18.214 -18.966 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -5.254 18.100 -18.488 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -6.431 18.620 -17.380 1.00 44.35 H new ATOM 348 N GLY A 25 -3.415 22.206 -13.522 1.00 2.54 N ATOM 349 CA GLY A 25 -4.002 23.260 -12.715 1.00 72.10 C ATOM 350 C GLY A 25 -4.244 22.826 -11.283 1.00 43.54 C ATOM 351 O GLY A 25 -3.299 22.583 -10.533 1.00 22.30 O ATOM 0 H GLY A 25 -2.397 22.229 -13.584 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.343 24.128 -12.722 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.946 23.572 -13.161 1.00 72.10 H new ATOM 355 N SER A 26 -5.513 22.729 -10.902 1.00 40.11 N ATOM 356 CA SER A 26 -5.876 22.328 -9.547 1.00 52.30 C ATOM 357 C SER A 26 -6.544 20.956 -9.549 1.00 21.41 C ATOM 358 O SER A 26 -7.316 20.629 -8.647 1.00 71.42 O ATOM 359 CB SER A 26 -6.813 23.362 -8.920 1.00 12.41 C ATOM 360 OG SER A 26 -6.560 24.658 -9.434 1.00 74.25 O ATOM 0 H SER A 26 -6.307 22.922 -11.512 1.00 40.11 H new ATOM 0 HA SER A 26 -4.963 22.269 -8.954 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.849 23.085 -9.117 1.00 12.41 H new ATOM 0 HB3 SER A 26 -6.684 23.365 -7.838 1.00 12.41 H new ATOM 0 HG SER A 26 -7.173 25.300 -9.019 1.00 74.25 H new ATOM 366 N SER A 27 -6.241 20.158 -10.568 1.00 31.30 N ATOM 367 CA SER A 27 -6.814 18.823 -10.690 1.00 43.10 C ATOM 368 C SER A 27 -5.717 17.771 -10.821 1.00 11.43 C ATOM 369 O SER A 27 -4.626 18.054 -11.318 1.00 1.23 O ATOM 370 CB SER A 27 -7.748 18.754 -11.899 1.00 65.12 C ATOM 371 OG SER A 27 -8.716 17.731 -11.739 1.00 30.54 O ATOM 0 H SER A 27 -5.602 20.413 -11.321 1.00 31.30 H new ATOM 0 HA SER A 27 -7.386 18.616 -9.785 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.247 19.714 -12.032 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.166 18.570 -12.802 1.00 65.12 H new ATOM 0 HG SER A 27 -9.302 17.709 -12.525 1.00 30.54 H new ATOM 377 N CYS A 28 -6.013 16.557 -10.371 1.00 21.43 N ATOM 378 CA CYS A 28 -5.053 15.460 -10.437 1.00 54.41 C ATOM 379 C CYS A 28 -5.743 14.157 -10.825 1.00 72.55 C ATOM 380 O CYS A 28 -6.437 13.542 -10.014 1.00 51.42 O ATOM 381 CB CYS A 28 -4.345 15.295 -9.091 1.00 40.22 C ATOM 382 SG CYS A 28 -2.993 16.483 -8.812 1.00 54.31 S ATOM 0 H CYS A 28 -6.911 16.307 -9.956 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.314 15.700 -11.202 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.078 15.401 -8.291 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.945 14.283 -9.025 1.00 40.22 H new ATOM 387 N VAL A 29 -5.548 13.739 -12.073 1.00 54.31 N ATOM 388 CA VAL A 29 -6.150 12.506 -12.569 1.00 63.51 C ATOM 389 C VAL A 29 -5.142 11.683 -13.362 1.00 11.25 C ATOM 390 O VAL A 29 -4.230 12.230 -13.985 1.00 72.41 O ATOM 391 CB VAL A 29 -7.372 12.798 -13.460 1.00 13.00 C ATOM 392 CG1 VAL A 29 -8.098 11.508 -13.811 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.311 13.778 -12.772 1.00 25.33 C ATOM 0 H VAL A 29 -4.978 14.236 -12.758 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.473 11.938 -11.697 1.00 63.51 H new ATOM 0 HB VAL A 29 -7.023 13.254 -14.387 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -8.958 11.734 -14.441 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -7.421 10.844 -14.347 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -8.436 11.020 -12.897 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.169 13.973 -13.416 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -8.654 13.352 -11.829 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -7.784 14.712 -12.578 1.00 25.33 H new ATOM 403 N CYS A 30 -5.311 10.365 -13.335 1.00 53.41 N ATOM 404 CA CYS A 30 -4.416 9.465 -14.052 1.00 41.30 C ATOM 405 C CYS A 30 -4.710 9.481 -15.548 1.00 25.25 C ATOM 406 O CYS A 30 -5.863 9.361 -15.966 1.00 21.13 O ATOM 407 CB CYS A 30 -4.551 8.040 -13.509 1.00 21.42 C ATOM 408 SG CYS A 30 -3.941 7.832 -11.805 1.00 35.13 S ATOM 0 H CYS A 30 -6.060 9.897 -12.824 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.394 9.811 -13.898 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.600 7.746 -13.546 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -4.006 7.360 -14.164 1.00 21.42 H new ATOM 413 N ARG A 31 -3.662 9.631 -16.351 1.00 40.45 N ATOM 414 CA ARG A 31 -3.809 9.664 -17.801 1.00 64.32 C ATOM 415 C ARG A 31 -2.658 8.928 -18.482 1.00 34.10 C ATOM 416 O ARG A 31 -1.512 9.003 -18.039 1.00 65.24 O ATOM 417 CB ARG A 31 -3.868 11.110 -18.297 1.00 12.21 C ATOM 418 CG ARG A 31 -4.923 11.951 -17.598 1.00 50.23 C ATOM 419 CD ARG A 31 -6.323 11.593 -18.073 1.00 54.31 C ATOM 420 NE ARG A 31 -6.480 11.792 -19.511 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.645 11.697 -20.142 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.749 11.409 -19.466 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.709 11.891 -21.454 1.00 55.12 N ATOM 0 H ARG A 31 -2.702 9.732 -16.022 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.741 9.161 -18.057 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -2.892 11.574 -18.154 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.067 11.110 -19.369 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -4.854 11.802 -16.520 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.732 13.007 -17.787 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.535 10.553 -17.826 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.053 12.202 -17.541 1.00 54.31 H new ATOM 0 HE ARG A 31 -5.650 12.016 -20.061 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.705 11.260 -18.458 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.642 11.337 -19.954 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -6.863 12.113 -21.979 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -8.604 11.818 -21.937 1.00 55.12 H new