USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 151:sc= -0.281 (180deg=-1.25) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 14 HIS : no HD1:sc=-0.000253 X(o=-0.00025,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0145 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0726) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.368 -2.076 -1.308 1.00 42.51 N ATOM 2 CA GLY A 1 2.319 -1.973 -2.754 1.00 31.30 C ATOM 3 C GLY A 1 0.943 -1.590 -3.262 1.00 75.51 C ATOM 4 O GLY A 1 0.071 -2.445 -3.416 1.00 51.03 O ATOM 0 H1 GLY A 1 3.329 -2.340 -1.011 1.00 42.51 H new ATOM 0 H2 GLY A 1 2.115 -1.160 -0.886 1.00 42.51 H new ATOM 0 H3 GLY A 1 1.695 -2.802 -0.989 1.00 42.51 H new ATOM 0 HA2 GLY A 1 3.045 -1.232 -3.087 1.00 31.30 H new ATOM 0 HA3 GLY A 1 2.613 -2.926 -3.193 1.00 31.30 H new ATOM 10 N TYR A 2 0.746 -0.303 -3.520 1.00 45.15 N ATOM 11 CA TYR A 2 -0.534 0.192 -4.010 1.00 71.14 C ATOM 12 C TYR A 2 -0.346 1.439 -4.868 1.00 71.42 C ATOM 13 O TYR A 2 0.573 2.227 -4.645 1.00 21.53 O ATOM 14 CB TYR A 2 -1.467 0.503 -2.836 1.00 0.31 C ATOM 15 CG TYR A 2 -0.950 1.594 -1.926 1.00 11.25 C ATOM 16 CD1 TYR A 2 0.086 1.349 -1.033 1.00 52.12 C ATOM 17 CD2 TYR A 2 -1.497 2.871 -1.960 1.00 1.14 C ATOM 18 CE1 TYR A 2 0.560 2.342 -0.199 1.00 63.30 C ATOM 19 CE2 TYR A 2 -1.028 3.871 -1.130 1.00 52.24 C ATOM 20 CZ TYR A 2 0.000 3.601 -0.251 1.00 74.30 C ATOM 21 OH TYR A 2 0.471 4.594 0.578 1.00 32.24 O ATOM 0 H TYR A 2 1.457 0.418 -3.398 1.00 45.15 H new ATOM 0 HA TYR A 2 -0.982 -0.586 -4.628 1.00 71.14 H new ATOM 0 HB2 TYR A 2 -2.442 0.797 -3.225 1.00 0.31 H new ATOM 0 HB3 TYR A 2 -1.618 -0.405 -2.252 1.00 0.31 H new ATOM 0 HD1 TYR A 2 0.528 0.365 -0.991 1.00 52.12 H new ATOM 0 HD2 TYR A 2 -2.302 3.085 -2.647 1.00 1.14 H new ATOM 0 HE1 TYR A 2 1.365 2.134 0.490 1.00 63.30 H new ATOM 0 HE2 TYR A 2 -1.464 4.858 -1.169 1.00 52.24 H new ATOM 0 HH TYR A 2 -0.030 5.421 0.415 1.00 32.24 H new ATOM 31 N CYS A 3 -1.223 1.611 -5.851 1.00 72.33 N ATOM 32 CA CYS A 3 -1.156 2.761 -6.745 1.00 43.33 C ATOM 33 C CYS A 3 -2.532 3.087 -7.317 1.00 43.21 C ATOM 34 O CYS A 3 -3.475 2.310 -7.173 1.00 42.34 O ATOM 35 CB CYS A 3 -0.168 2.492 -7.882 1.00 55.12 C ATOM 36 SG CYS A 3 -0.397 0.881 -8.700 1.00 33.24 S ATOM 0 H CYS A 3 -1.989 0.968 -6.049 1.00 72.33 H new ATOM 0 HA CYS A 3 -0.811 3.619 -6.168 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.263 3.282 -8.627 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.847 2.546 -7.488 1.00 55.12 H new ATOM 41 N ALA A 4 -2.638 4.241 -7.968 1.00 13.20 N ATOM 42 CA ALA A 4 -3.897 4.668 -8.564 1.00 44.14 C ATOM 43 C ALA A 4 -4.030 4.155 -9.993 1.00 41.44 C ATOM 44 O ALA A 4 -3.032 3.884 -10.661 1.00 21.54 O ATOM 45 CB ALA A 4 -4.007 6.185 -8.534 1.00 44.33 C ATOM 0 H ALA A 4 -1.867 4.896 -8.096 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.711 4.243 -7.976 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -4.952 6.490 -8.982 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -3.966 6.532 -7.502 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.181 6.621 -9.096 1.00 44.33 H new ATOM 51 N GLU A 5 -5.268 4.022 -10.457 1.00 12.14 N ATOM 52 CA GLU A 5 -5.531 3.539 -11.808 1.00 52.13 C ATOM 53 C GLU A 5 -6.084 4.656 -12.688 1.00 43.43 C ATOM 54 O GLU A 5 -6.292 5.779 -12.228 1.00 3.31 O ATOM 55 CB GLU A 5 -6.514 2.368 -11.773 1.00 55.21 C ATOM 56 CG GLU A 5 -5.845 1.017 -11.577 1.00 31.41 C ATOM 57 CD GLU A 5 -6.676 -0.129 -12.121 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.226 0.010 -13.234 1.00 0.02 O ATOM 59 OE2 GLU A 5 -6.776 -1.166 -11.433 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.105 4.242 -9.917 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.587 3.199 -12.234 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.230 2.530 -10.967 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.080 2.352 -12.704 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -4.873 1.022 -12.070 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.663 0.857 -10.514 1.00 31.41 H new ATOM 66 N LYS A 6 -6.320 4.341 -13.957 1.00 53.43 N ATOM 67 CA LYS A 6 -6.849 5.315 -14.902 1.00 22.21 C ATOM 68 C LYS A 6 -8.145 5.929 -14.383 1.00 10.44 C ATOM 69 O LYS A 6 -9.114 5.220 -14.109 1.00 72.14 O ATOM 70 CB LYS A 6 -7.094 4.656 -16.262 1.00 73.14 C ATOM 71 CG LYS A 6 -6.970 5.615 -17.434 1.00 4.13 C ATOM 72 CD LYS A 6 -8.282 6.328 -17.713 1.00 53.41 C ATOM 73 CE LYS A 6 -9.160 5.527 -18.662 1.00 41.42 C ATOM 74 NZ LYS A 6 -9.987 4.521 -17.939 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.153 3.417 -14.355 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.112 6.109 -15.017 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.383 3.840 -16.394 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.091 4.215 -16.268 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -6.193 6.350 -17.223 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.657 5.067 -18.322 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -8.814 6.494 -16.776 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.080 7.309 -18.143 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.812 6.205 -19.212 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -8.533 5.021 -19.397 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -10.869 4.354 -18.465 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -9.458 3.630 -17.859 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -10.213 4.876 -16.988 1.00 73.04 H new ATOM 88 N GLY A 7 -8.157 7.252 -14.249 1.00 65.54 N ATOM 89 CA GLY A 7 -9.340 7.938 -13.765 1.00 35.34 C ATOM 90 C GLY A 7 -9.323 8.130 -12.261 1.00 65.24 C ATOM 91 O GLY A 7 -10.035 8.983 -11.730 1.00 13.33 O ATOM 0 H GLY A 7 -7.368 7.861 -14.467 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.417 8.910 -14.252 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.227 7.370 -14.046 1.00 35.34 H new ATOM 95 N ILE A 8 -8.512 7.334 -11.573 1.00 53.05 N ATOM 96 CA ILE A 8 -8.406 7.420 -10.123 1.00 25.51 C ATOM 97 C ILE A 8 -7.579 8.630 -9.702 1.00 21.01 C ATOM 98 O ILE A 8 -6.351 8.618 -9.790 1.00 10.01 O ATOM 99 CB ILE A 8 -7.774 6.148 -9.528 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.584 4.914 -9.927 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.682 6.261 -8.013 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.027 4.966 -9.476 1.00 31.12 C ATOM 0 H ILE A 8 -7.918 6.622 -11.998 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.421 7.526 -9.739 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.765 6.041 -9.927 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.554 4.805 -11.011 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.112 4.027 -9.505 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.233 5.354 -7.607 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.066 7.120 -7.749 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.681 6.389 -7.596 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.540 4.058 -9.794 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.066 5.044 -8.389 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.516 5.833 -9.919 1.00 31.12 H new ATOM 114 N LYS A 9 -8.260 9.675 -9.244 1.00 24.43 N ATOM 115 CA LYS A 9 -7.590 10.894 -8.806 1.00 63.34 C ATOM 116 C LYS A 9 -6.585 10.594 -7.697 1.00 64.35 C ATOM 117 O LYS A 9 -6.901 9.899 -6.731 1.00 64.23 O ATOM 118 CB LYS A 9 -8.617 11.916 -8.315 1.00 13.33 C ATOM 119 CG LYS A 9 -9.283 12.695 -9.436 1.00 43.05 C ATOM 120 CD LYS A 9 -10.700 13.102 -9.066 1.00 53.10 C ATOM 121 CE LYS A 9 -11.538 13.387 -10.303 1.00 71.31 C ATOM 122 NZ LYS A 9 -11.313 14.764 -10.821 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.277 9.702 -9.166 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.051 11.309 -9.658 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.384 11.400 -7.737 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.126 12.616 -7.639 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.695 13.585 -9.662 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.302 12.088 -10.341 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.167 12.308 -8.483 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.672 13.988 -8.432 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -11.295 12.663 -11.081 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -12.594 13.257 -10.064 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -11.902 14.918 -11.664 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -11.568 15.457 -10.088 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -10.311 14.881 -11.073 1.00 32.34 H new ATOM 136 N CYS A 10 -5.376 11.123 -7.843 1.00 32.15 N ATOM 137 CA CYS A 10 -4.325 10.914 -6.854 1.00 13.41 C ATOM 138 C CYS A 10 -3.839 12.245 -6.287 1.00 5.45 C ATOM 139 O CYS A 10 -3.643 13.212 -7.024 1.00 62.30 O ATOM 140 CB CYS A 10 -3.152 10.154 -7.479 1.00 31.41 C ATOM 141 SG CYS A 10 -2.589 10.836 -9.071 1.00 21.53 S ATOM 0 H CYS A 10 -5.099 11.700 -8.637 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.740 10.322 -6.038 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.317 10.157 -6.779 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.443 9.114 -7.624 1.00 31.41 H new ATOM 146 N HIS A 11 -3.645 12.286 -4.973 1.00 42.42 N ATOM 147 CA HIS A 11 -3.180 13.497 -4.306 1.00 71.02 C ATOM 148 C HIS A 11 -1.663 13.484 -4.151 1.00 41.55 C ATOM 149 O HIS A 11 -0.985 14.445 -4.509 1.00 55.20 O ATOM 150 CB HIS A 11 -3.844 13.635 -2.935 1.00 11.35 C ATOM 151 CG HIS A 11 -5.192 14.286 -2.985 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.471 15.487 -2.369 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.341 13.896 -3.585 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.735 15.807 -2.587 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.285 14.858 -3.321 1.00 31.32 N ATOM 0 H HIS A 11 -3.803 11.495 -4.349 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.456 14.352 -4.923 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.944 12.646 -2.488 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.193 14.216 -2.282 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -6.488 12.996 -4.164 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.233 16.695 -2.226 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.254 14.842 -3.640 1.00 31.32 H new ATOM 163 N ASN A 12 -1.136 12.388 -3.614 1.00 53.42 N ATOM 164 CA ASN A 12 0.300 12.251 -3.410 1.00 34.40 C ATOM 165 C ASN A 12 0.791 10.889 -3.891 1.00 30.21 C ATOM 166 O ASN A 12 1.963 10.547 -3.730 1.00 3.20 O ATOM 167 CB ASN A 12 0.647 12.436 -1.931 1.00 60.31 C ATOM 168 CG ASN A 12 0.305 11.216 -1.099 1.00 4.41 C ATOM 169 OD1 ASN A 12 -0.867 10.880 -0.921 1.00 15.32 O ATOM 170 ND2 ASN A 12 1.329 10.544 -0.585 1.00 31.33 N ATOM 0 H ASN A 12 -1.683 11.582 -3.312 1.00 53.42 H new ATOM 0 HA ASN A 12 0.799 13.025 -3.993 1.00 34.40 H new ATOM 0 HB2 ASN A 12 1.711 12.651 -1.835 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.110 13.301 -1.540 1.00 60.31 H new ATOM 0 HD21 ASN A 12 1.161 9.714 -0.017 1.00 31.33 H new ATOM 0 HD22 ASN A 12 2.284 10.858 -0.758 1.00 31.33 H new ATOM 177 N ILE A 13 -0.113 10.116 -4.483 1.00 62.34 N ATOM 178 CA ILE A 13 0.227 8.793 -4.990 1.00 4.52 C ATOM 179 C ILE A 13 0.392 8.810 -6.506 1.00 72.33 C ATOM 180 O ILE A 13 -0.149 9.679 -7.190 1.00 32.32 O ATOM 181 CB ILE A 13 -0.844 7.752 -4.612 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.323 6.336 -4.866 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.124 8.000 -5.398 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.102 5.266 -4.135 1.00 23.52 C ATOM 0 H ILE A 13 -1.087 10.384 -4.623 1.00 62.34 H new ATOM 0 HA ILE A 13 1.173 8.512 -4.528 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.067 7.851 -3.550 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.357 6.132 -5.936 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.723 6.283 -4.564 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.871 7.257 -5.120 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.502 8.997 -5.172 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.916 7.924 -6.465 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.677 4.288 -4.361 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -1.047 5.446 -3.061 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.144 5.292 -4.455 1.00 23.52 H new ATOM 196 N HIS A 14 1.138 7.841 -7.026 1.00 34.25 N ATOM 197 CA HIS A 14 1.371 7.742 -8.463 1.00 73.30 C ATOM 198 C HIS A 14 0.514 6.640 -9.078 1.00 40.11 C ATOM 199 O HIS A 14 0.134 5.684 -8.402 1.00 51.13 O ATOM 200 CB HIS A 14 2.850 7.471 -8.743 1.00 72.22 C ATOM 201 CG HIS A 14 3.680 8.714 -8.835 1.00 52.12 C ATOM 202 ND1 HIS A 14 4.810 8.808 -9.619 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.538 9.919 -8.236 1.00 3.32 C ATOM 204 CE1 HIS A 14 5.329 10.017 -9.497 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.575 10.711 -8.663 1.00 71.45 N ATOM 0 H HIS A 14 1.592 7.113 -6.474 1.00 34.25 H new ATOM 0 HA HIS A 14 1.091 8.692 -8.918 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.250 6.835 -7.954 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.939 6.915 -9.676 1.00 72.22 H new ATOM 0 HD2 HIS A 14 2.755 10.205 -7.550 1.00 3.32 H new ATOM 0 HE1 HIS A 14 6.218 10.377 -9.994 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.737 11.678 -8.382 1.00 71.45 H new ATOM 213 N CYS A 15 0.213 6.782 -10.365 1.00 34.01 N ATOM 214 CA CYS A 15 -0.601 5.800 -11.072 1.00 30.12 C ATOM 215 C CYS A 15 0.226 4.570 -11.436 1.00 53.45 C ATOM 216 O CYS A 15 1.424 4.670 -11.700 1.00 43.32 O ATOM 217 CB CYS A 15 -1.201 6.418 -12.335 1.00 74.22 C ATOM 218 SG CYS A 15 -1.991 8.037 -12.068 1.00 33.34 S ATOM 0 H CYS A 15 0.520 7.567 -10.939 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.409 5.490 -10.410 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.414 6.528 -13.081 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.938 5.730 -12.748 1.00 74.22 H new ATOM 223 N CYS A 16 -0.424 3.411 -11.451 1.00 71.44 N ATOM 224 CA CYS A 16 0.250 2.160 -11.783 1.00 71.12 C ATOM 225 C CYS A 16 0.918 2.250 -13.152 1.00 21.02 C ATOM 226 O CYS A 16 0.778 3.248 -13.860 1.00 51.14 O ATOM 227 CB CYS A 16 -0.746 1.000 -11.764 1.00 75.41 C ATOM 228 SG CYS A 16 -1.660 0.830 -10.198 1.00 50.24 S ATOM 0 H CYS A 16 -1.416 3.312 -11.237 1.00 71.44 H new ATOM 0 HA CYS A 16 1.021 1.980 -11.033 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.460 1.135 -12.576 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.210 0.072 -11.962 1.00 75.41 H new ATOM 233 N SER A 17 1.645 1.200 -13.519 1.00 65.23 N ATOM 234 CA SER A 17 2.337 1.160 -14.803 1.00 11.12 C ATOM 235 C SER A 17 1.362 1.386 -15.953 1.00 42.44 C ATOM 236 O SER A 17 0.209 0.959 -15.899 1.00 2.52 O ATOM 237 CB SER A 17 3.050 -0.182 -14.980 1.00 40.10 C ATOM 238 OG SER A 17 2.253 -1.250 -14.499 1.00 74.44 O ATOM 0 H SER A 17 1.771 0.366 -12.946 1.00 65.23 H new ATOM 0 HA SER A 17 3.076 1.961 -14.814 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.278 -0.340 -16.034 1.00 40.10 H new ATOM 0 HB3 SER A 17 4.001 -0.165 -14.447 1.00 40.10 H new ATOM 0 HG SER A 17 2.730 -2.097 -14.625 1.00 74.44 H new ATOM 244 N GLY A 18 1.834 2.062 -16.997 1.00 33.02 N ATOM 245 CA GLY A 18 0.992 2.335 -18.147 1.00 44.11 C ATOM 246 C GLY A 18 0.323 3.693 -18.067 1.00 74.43 C ATOM 247 O GLY A 18 -0.054 4.268 -19.089 1.00 64.43 O ATOM 0 H GLY A 18 2.785 2.425 -17.066 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.594 2.283 -19.054 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.228 1.561 -18.226 1.00 44.11 H new ATOM 251 N LEU A 19 0.174 4.207 -16.852 1.00 24.11 N ATOM 252 CA LEU A 19 -0.456 5.506 -16.642 1.00 60.22 C ATOM 253 C LEU A 19 0.520 6.486 -15.998 1.00 32.32 C ATOM 254 O LEU A 19 1.551 6.088 -15.456 1.00 42.01 O ATOM 255 CB LEU A 19 -1.700 5.356 -15.765 1.00 14.23 C ATOM 256 CG LEU A 19 -2.711 4.299 -16.208 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.444 3.724 -15.006 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.696 4.889 -17.206 1.00 41.13 C ATOM 0 H LEU A 19 0.481 3.744 -15.996 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.751 5.901 -17.614 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.378 5.119 -14.751 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.208 6.320 -15.722 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.171 3.489 -16.698 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.160 2.973 -15.341 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.726 3.263 -14.328 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -3.973 4.523 -14.486 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.408 4.122 -17.511 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.231 5.718 -16.743 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.155 5.250 -18.081 1.00 41.13 H new ATOM 270 N THR A 20 0.186 7.771 -16.059 1.00 60.22 N ATOM 271 CA THR A 20 1.031 8.809 -15.482 1.00 72.20 C ATOM 272 C THR A 20 0.208 9.794 -14.660 1.00 12.50 C ATOM 273 O THR A 20 -0.741 10.398 -15.162 1.00 35.11 O ATOM 274 CB THR A 20 1.796 9.582 -16.573 1.00 60.35 C ATOM 275 OG1 THR A 20 2.294 8.672 -17.560 1.00 31.33 O ATOM 276 CG2 THR A 20 2.952 10.366 -15.970 1.00 54.11 C ATOM 0 H THR A 20 -0.664 8.118 -16.503 1.00 60.22 H new ATOM 0 HA THR A 20 1.748 8.307 -14.832 1.00 72.20 H new ATOM 0 HB THR A 20 1.106 10.284 -17.042 1.00 60.35 H new ATOM 0 HG1 THR A 20 2.778 9.171 -18.251 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.478 10.904 -16.759 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.567 11.078 -15.240 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.641 9.679 -15.479 1.00 54.11 H new ATOM 284 N CYS A 21 0.578 9.954 -13.393 1.00 62.33 N ATOM 285 CA CYS A 21 -0.126 10.866 -12.500 1.00 53.03 C ATOM 286 C CYS A 21 0.152 12.319 -12.877 1.00 53.45 C ATOM 287 O CYS A 21 1.067 12.947 -12.345 1.00 43.23 O ATOM 288 CB CYS A 21 0.291 10.617 -11.050 1.00 22.12 C ATOM 289 SG CYS A 21 -0.836 11.344 -9.816 1.00 24.43 S ATOM 0 H CYS A 21 1.362 9.463 -12.962 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.195 10.680 -12.601 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.353 9.542 -10.881 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.291 11.022 -10.896 1.00 22.12 H new ATOM 294 N LYS A 22 -0.645 12.847 -13.800 1.00 73.52 N ATOM 295 CA LYS A 22 -0.488 14.226 -14.249 1.00 72.41 C ATOM 296 C LYS A 22 -1.535 15.130 -13.607 1.00 64.04 C ATOM 297 O LYS A 22 -2.653 14.697 -13.320 1.00 15.52 O ATOM 298 CB LYS A 22 -0.596 14.303 -15.773 1.00 23.13 C ATOM 299 CG LYS A 22 -1.949 13.865 -16.309 1.00 50.55 C ATOM 300 CD LYS A 22 -2.036 14.046 -17.815 1.00 32.32 C ATOM 301 CE LYS A 22 -0.994 13.209 -18.539 1.00 23.25 C ATOM 302 NZ LYS A 22 -1.386 12.932 -19.949 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.406 12.341 -14.252 1.00 73.52 H new ATOM 0 HA LYS A 22 0.500 14.571 -13.944 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -0.402 15.327 -16.091 1.00 23.13 H new ATOM 0 HB3 LYS A 22 0.180 13.679 -16.216 1.00 23.13 H new ATOM 0 HG2 LYS A 22 -2.120 12.818 -16.057 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -2.737 14.442 -15.826 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -3.032 13.766 -18.159 1.00 32.32 H new ATOM 0 HD3 LYS A 22 -1.896 15.098 -18.065 1.00 32.32 H new ATOM 0 HE2 LYS A 22 -0.036 13.729 -18.524 1.00 23.25 H new ATOM 0 HE3 LYS A 22 -0.853 12.267 -18.009 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 -0.796 12.164 -20.329 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 -2.386 12.649 -19.982 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 -1.250 13.789 -20.522 1.00 52.21 H new ATOM 316 N CYS A 23 -1.169 16.387 -13.385 1.00 43.22 N ATOM 317 CA CYS A 23 -2.077 17.353 -12.778 1.00 72.34 C ATOM 318 C CYS A 23 -2.113 18.648 -13.586 1.00 50.21 C ATOM 319 O CYS A 23 -1.119 19.370 -13.669 1.00 42.52 O ATOM 320 CB CYS A 23 -1.654 17.650 -11.339 1.00 75.34 C ATOM 321 SG CYS A 23 -1.727 16.205 -10.230 1.00 44.34 S ATOM 0 H CYS A 23 -0.249 16.761 -13.616 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.077 16.919 -12.773 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.636 18.040 -11.344 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -2.295 18.435 -10.938 1.00 75.34 H new ATOM 326 N LYS A 24 -3.266 18.937 -14.180 1.00 71.31 N ATOM 327 CA LYS A 24 -3.434 20.143 -14.981 1.00 64.23 C ATOM 328 C LYS A 24 -4.178 21.218 -14.194 1.00 23.40 C ATOM 329 O LYS A 24 -5.408 21.223 -14.141 1.00 51.42 O ATOM 330 CB LYS A 24 -4.193 19.824 -16.270 1.00 64.25 C ATOM 331 CG LYS A 24 -4.279 20.997 -17.232 1.00 44.21 C ATOM 332 CD LYS A 24 -3.102 21.020 -18.191 1.00 42.33 C ATOM 333 CE LYS A 24 -3.458 21.717 -19.495 1.00 52.03 C ATOM 334 NZ LYS A 24 -3.207 23.184 -19.426 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.099 18.351 -14.121 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.444 20.521 -15.235 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -3.705 18.989 -16.772 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -5.202 19.498 -16.017 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -5.209 20.937 -17.798 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -4.308 21.929 -16.668 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -2.260 21.530 -17.723 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -2.781 19.999 -18.399 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -2.874 21.286 -20.308 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -4.508 21.539 -19.727 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -3.462 23.623 -20.334 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -3.783 23.599 -18.667 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -2.200 23.355 -19.229 1.00 44.35 H new ATOM 348 N GLY A 25 -3.425 22.128 -13.584 1.00 2.54 N ATOM 349 CA GLY A 25 -4.031 23.196 -12.811 1.00 72.10 C ATOM 350 C GLY A 25 -4.292 22.793 -11.373 1.00 43.54 C ATOM 351 O GLY A 25 -3.356 22.574 -10.604 1.00 22.30 O ATOM 0 H GLY A 25 -2.406 22.145 -13.611 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.378 24.069 -12.828 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.970 23.491 -13.279 1.00 72.10 H new ATOM 355 N SER A 26 -5.566 22.698 -11.008 1.00 40.11 N ATOM 356 CA SER A 26 -5.947 22.324 -9.651 1.00 52.30 C ATOM 357 C SER A 26 -6.601 20.946 -9.631 1.00 21.41 C ATOM 358 O SER A 26 -7.377 20.629 -8.729 1.00 71.42 O ATOM 359 CB SER A 26 -6.903 23.364 -9.063 1.00 12.41 C ATOM 360 OG SER A 26 -6.530 24.675 -9.449 1.00 74.25 O ATOM 0 H SER A 26 -6.352 22.875 -11.633 1.00 40.11 H new ATOM 0 HA SER A 26 -5.043 22.287 -9.043 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.920 23.158 -9.398 1.00 12.41 H new ATOM 0 HB3 SER A 26 -6.904 23.288 -7.976 1.00 12.41 H new ATOM 0 HG SER A 26 -7.157 25.321 -9.062 1.00 74.25 H new ATOM 366 N SER A 27 -6.283 20.132 -10.631 1.00 31.30 N ATOM 367 CA SER A 27 -6.843 18.789 -10.731 1.00 43.10 C ATOM 368 C SER A 27 -5.735 17.746 -10.834 1.00 11.43 C ATOM 369 O SER A 27 -4.644 18.028 -11.330 1.00 1.23 O ATOM 370 CB SER A 27 -7.768 18.688 -11.946 1.00 65.12 C ATOM 371 OG SER A 27 -8.779 17.717 -11.737 1.00 30.54 O ATOM 0 H SER A 27 -5.641 20.378 -11.384 1.00 31.30 H new ATOM 0 HA SER A 27 -7.420 18.594 -9.827 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.225 19.658 -12.141 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.186 18.427 -12.830 1.00 65.12 H new ATOM 0 HG SER A 27 -9.358 17.672 -12.526 1.00 30.54 H new ATOM 377 N CYS A 28 -6.024 16.538 -10.361 1.00 21.43 N ATOM 378 CA CYS A 28 -5.053 15.450 -10.399 1.00 54.41 C ATOM 379 C CYS A 28 -5.728 14.131 -10.764 1.00 72.55 C ATOM 380 O CYS A 28 -6.427 13.531 -9.947 1.00 51.42 O ATOM 381 CB CYS A 28 -4.351 15.318 -9.046 1.00 40.22 C ATOM 382 SG CYS A 28 -3.122 16.621 -8.716 1.00 54.31 S ATOM 0 H CYS A 28 -6.922 16.288 -9.947 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.313 15.684 -11.164 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.102 15.333 -8.256 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.857 14.347 -8.998 1.00 40.22 H new ATOM 387 N VAL A 29 -5.514 13.685 -11.999 1.00 54.31 N ATOM 388 CA VAL A 29 -6.100 12.437 -12.473 1.00 63.51 C ATOM 389 C VAL A 29 -5.116 11.664 -13.345 1.00 11.25 C ATOM 390 O VAL A 29 -4.255 12.253 -14.000 1.00 72.41 O ATOM 391 CB VAL A 29 -7.389 12.692 -13.275 1.00 13.00 C ATOM 392 CG1 VAL A 29 -7.075 13.415 -14.576 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.116 11.382 -13.545 1.00 25.33 C ATOM 0 H VAL A 29 -4.939 14.170 -12.688 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.341 11.845 -11.590 1.00 63.51 H new ATOM 0 HB VAL A 29 -8.045 13.330 -12.682 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -7.998 13.586 -15.129 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.601 14.372 -14.355 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.400 12.806 -15.177 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.025 11.581 -14.113 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.468 10.718 -14.117 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.376 10.908 -12.598 1.00 25.33 H new ATOM 403 N CYS A 30 -5.249 10.343 -13.349 1.00 53.41 N ATOM 404 CA CYS A 30 -4.373 9.488 -14.140 1.00 41.30 C ATOM 405 C CYS A 30 -4.746 9.546 -15.618 1.00 25.25 C ATOM 406 O CYS A 30 -5.922 9.482 -15.976 1.00 21.13 O ATOM 407 CB CYS A 30 -4.448 8.043 -13.641 1.00 21.42 C ATOM 408 SG CYS A 30 -3.986 7.836 -11.891 1.00 35.13 S ATOM 0 H CYS A 30 -5.956 9.840 -12.813 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.352 9.853 -14.026 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.463 7.673 -13.784 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.793 7.424 -14.254 1.00 21.42 H new ATOM 413 N ARG A 31 -3.736 9.669 -16.474 1.00 40.45 N ATOM 414 CA ARG A 31 -3.956 9.737 -17.912 1.00 64.32 C ATOM 415 C ARG A 31 -2.875 8.969 -18.667 1.00 34.10 C ATOM 416 O ARG A 31 -1.685 9.105 -18.378 1.00 65.24 O ATOM 417 CB ARG A 31 -3.979 11.195 -18.378 1.00 12.21 C ATOM 418 CG ARG A 31 -5.125 12.003 -17.791 1.00 50.23 C ATOM 419 CD ARG A 31 -6.459 11.599 -18.397 1.00 54.31 C ATOM 420 NE ARG A 31 -6.670 12.202 -19.711 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.097 13.447 -19.889 1.00 3.55 C ATOM 422 NH1 ARG A 31 -7.358 14.218 -18.842 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.263 13.924 -21.115 1.00 55.12 N ATOM 0 H ARG A 31 -2.756 9.724 -16.195 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.921 9.277 -18.127 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.035 11.669 -18.108 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.048 11.219 -19.466 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.157 11.860 -16.711 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.951 13.064 -17.967 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.503 10.513 -18.485 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.266 11.897 -17.728 1.00 54.31 H new ATOM 0 HE ARG A 31 -6.479 11.635 -20.537 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -7.231 13.855 -17.897 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -7.686 15.174 -18.982 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -7.063 13.335 -21.923 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -7.591 14.880 -21.250 1.00 55.12 H new ATOM 437 N LYS A 32 -3.295 8.161 -19.634 1.00 34.25 N ATOM 438 CA LYS A 32 -2.365 7.371 -20.430 1.00 41.02 C ATOM 439 C LYS A 32 -1.368 8.271 -21.155 1.00 2.35 C ATOM 440 O LYS A 32 -0.194 7.929 -21.292 1.00 4.25 O ATOM 441 CB LYS A 32 -3.128 6.515 -21.444 1.00 14.22 C ATOM 442 CG LYS A 32 -3.719 7.315 -22.591 1.00 2.32 C ATOM 443 CD LYS A 32 -4.720 6.493 -23.387 1.00 65.34 C ATOM 444 CE LYS A 32 -6.077 6.454 -22.704 1.00 72.13 C ATOM 445 NZ LYS A 32 -6.942 7.590 -23.125 1.00 63.44 N1+ ATOM 0 H LYS A 32 -4.276 8.036 -19.885 1.00 34.25 H new ATOM 0 HA LYS A 32 -1.813 6.717 -19.755 1.00 41.02 H new ATOM 0 HB2 LYS A 32 -2.455 5.759 -21.848 1.00 14.22 H new ATOM 0 HB3 LYS A 32 -3.930 5.986 -20.930 1.00 14.22 H new ATOM 0 HG2 LYS A 32 -4.209 8.207 -22.200 1.00 2.32 H new ATOM 0 HG3 LYS A 32 -2.919 7.654 -23.250 1.00 2.32 H new ATOM 0 HD2 LYS A 32 -4.826 6.915 -24.386 1.00 65.34 H new ATOM 0 HD3 LYS A 32 -4.343 5.477 -23.509 1.00 65.34 H new ATOM 0 HE2 LYS A 32 -6.574 5.513 -22.938 1.00 72.13 H new ATOM 0 HE3 LYS A 32 -5.941 6.483 -21.623 1.00 72.13 H new ATOM 0 HZ1 LYS A 32 -7.858 7.528 -22.637 1.00 63.44 H new ATOM 0 HZ2 LYS A 32 -6.479 8.488 -22.879 1.00 63.44 H new ATOM 0 HZ3 LYS A 32 -7.093 7.549 -24.153 1.00 63.44 H new TER 459 LYS A 32