USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=9 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+ 161:sc= 0 (180deg=-0.41) USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0896) USER MOD Single : A 11 HIS : no HD1:sc= -0.0314 X(o=-0.031,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.446 X(o=-0.45,f=-0.051) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) 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+ 150:sc= -0.185 (180deg=-1.17) 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+ -167:sc= 0 (180deg=-0.129) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.824 -2.763 -3.876 1.00 42.51 N ATOM 2 CA GLY A 1 2.995 -1.458 -4.489 1.00 31.30 C ATOM 3 C GLY A 1 1.672 -0.782 -4.791 1.00 75.51 C ATOM 4 O GLY A 1 1.121 -0.940 -5.879 1.00 51.03 O ATOM 0 H1 GLY A 1 3.757 -3.184 -3.689 1.00 42.51 H new ATOM 0 H2 GLY A 1 2.305 -2.661 -2.981 1.00 42.51 H new ATOM 0 H3 GLY A 1 2.288 -3.381 -4.518 1.00 42.51 H new ATOM 0 HA2 GLY A 1 3.581 -0.822 -3.826 1.00 31.30 H new ATOM 0 HA3 GLY A 1 3.564 -1.565 -5.413 1.00 31.30 H new ATOM 10 N TYR A 2 1.161 -0.028 -3.823 1.00 45.15 N ATOM 11 CA TYR A 2 -0.107 0.673 -3.989 1.00 71.14 C ATOM 12 C TYR A 2 0.016 1.784 -5.027 1.00 71.42 C ATOM 13 O TYR A 2 0.971 2.562 -5.011 1.00 21.53 O ATOM 14 CB TYR A 2 -0.571 1.255 -2.653 1.00 0.31 C ATOM 15 CG TYR A 2 -2.072 1.389 -2.540 1.00 11.25 C ATOM 16 CD1 TYR A 2 -2.770 2.297 -3.326 1.00 52.12 C ATOM 17 CD2 TYR A 2 -2.793 0.607 -1.644 1.00 1.14 C ATOM 18 CE1 TYR A 2 -4.142 2.424 -3.224 1.00 63.30 C ATOM 19 CE2 TYR A 2 -4.166 0.726 -1.538 1.00 52.24 C ATOM 20 CZ TYR A 2 -4.834 1.636 -2.330 1.00 74.30 C ATOM 21 OH TYR A 2 -6.202 1.758 -2.226 1.00 32.24 O ATOM 0 H TYR A 2 1.605 0.113 -2.916 1.00 45.15 H new ATOM 0 HA TYR A 2 -0.847 -0.046 -4.340 1.00 71.14 H new ATOM 0 HB2 TYR A 2 -0.209 0.620 -1.844 1.00 0.31 H new ATOM 0 HB3 TYR A 2 -0.116 2.236 -2.516 1.00 0.31 H new ATOM 0 HD1 TYR A 2 -2.231 2.914 -4.029 1.00 52.12 H new ATOM 0 HD2 TYR A 2 -2.272 -0.105 -1.021 1.00 1.14 H new ATOM 0 HE1 TYR A 2 -4.669 3.137 -3.841 1.00 63.30 H new ATOM 0 HE2 TYR A 2 -4.712 0.110 -0.839 1.00 52.24 H new ATOM 0 HH TYR A 2 -6.536 1.131 -1.551 1.00 32.24 H new ATOM 31 N CYS A 3 -0.958 1.854 -5.928 1.00 72.33 N ATOM 32 CA CYS A 3 -0.962 2.870 -6.974 1.00 43.33 C ATOM 33 C CYS A 3 -2.378 3.116 -7.487 1.00 43.21 C ATOM 34 O CYS A 3 -3.259 2.270 -7.340 1.00 42.34 O ATOM 35 CB CYS A 3 -0.055 2.444 -8.130 1.00 55.12 C ATOM 36 SG CYS A 3 -0.328 0.734 -8.698 1.00 33.24 S ATOM 0 H CYS A 3 -1.755 1.219 -5.955 1.00 72.33 H new ATOM 0 HA CYS A 3 -0.583 3.798 -6.547 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.210 3.123 -8.968 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.985 2.551 -7.821 1.00 55.12 H new ATOM 41 N ALA A 4 -2.587 4.282 -8.091 1.00 13.20 N ATOM 42 CA ALA A 4 -3.894 4.639 -8.627 1.00 44.14 C ATOM 43 C ALA A 4 -4.060 4.128 -10.055 1.00 41.44 C ATOM 44 O ALA A 4 -3.078 3.844 -10.739 1.00 21.54 O ATOM 45 CB ALA A 4 -4.090 6.148 -8.579 1.00 44.33 C ATOM 0 H ALA A 4 -1.868 4.994 -8.221 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.655 4.164 -8.008 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.071 6.401 -8.983 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.023 6.491 -7.547 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.317 6.634 -9.174 1.00 44.33 H new ATOM 51 N GLU A 5 -5.309 4.013 -10.496 1.00 12.14 N ATOM 52 CA GLU A 5 -5.602 3.533 -11.841 1.00 52.13 C ATOM 53 C GLU A 5 -6.156 4.658 -12.711 1.00 43.43 C ATOM 54 O GLU A 5 -6.383 5.771 -12.236 1.00 3.31 O ATOM 55 CB GLU A 5 -6.601 2.375 -11.788 1.00 55.21 C ATOM 56 CG GLU A 5 -5.960 1.034 -11.476 1.00 31.41 C ATOM 57 CD GLU A 5 -6.983 -0.066 -11.267 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.453 -0.229 -10.121 1.00 15.22 O1- ATOM 59 OE2 GLU A 5 -7.313 -0.764 -12.249 1.00 0.02 O ATOM 0 H GLU A 5 -6.133 4.246 -9.942 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.671 3.179 -12.284 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.356 2.592 -11.033 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.118 2.308 -12.745 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.294 0.755 -12.292 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.345 1.129 -10.581 1.00 31.41 H new ATOM 66 N LYS A 6 -6.371 4.360 -13.988 1.00 53.43 N ATOM 67 CA LYS A 6 -6.899 5.344 -14.926 1.00 22.21 C ATOM 68 C LYS A 6 -8.196 5.954 -14.401 1.00 10.44 C ATOM 69 O LYS A 6 -9.163 5.243 -14.132 1.00 72.14 O ATOM 70 CB LYS A 6 -7.143 4.697 -16.292 1.00 73.14 C ATOM 71 CG LYS A 6 -7.350 5.702 -17.412 1.00 4.13 C ATOM 72 CD LYS A 6 -7.540 5.012 -18.751 1.00 53.41 C ATOM 73 CE LYS A 6 -8.082 5.970 -19.800 1.00 41.42 C ATOM 74 NZ LYS A 6 -7.100 7.040 -20.135 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.188 3.444 -14.397 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.161 6.139 -15.034 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.294 4.059 -16.540 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.019 4.051 -16.228 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.222 6.319 -17.192 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.491 6.371 -17.465 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -6.588 4.602 -19.088 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.225 4.172 -18.635 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -8.336 5.414 -20.703 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -9.004 6.424 -19.436 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -7.351 7.468 -21.049 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -7.117 7.771 -19.395 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -6.146 6.630 -20.195 1.00 73.04 H new ATOM 88 N GLY A 7 -8.207 7.275 -14.261 1.00 65.54 N ATOM 89 CA GLY A 7 -9.391 7.959 -13.770 1.00 35.34 C ATOM 90 C GLY A 7 -9.373 8.143 -12.266 1.00 65.24 C ATOM 91 O GLY A 7 -10.085 8.993 -11.730 1.00 13.33 O ATOM 0 H GLY A 7 -7.419 7.885 -14.478 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.469 8.934 -14.251 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.278 7.392 -14.053 1.00 35.34 H new ATOM 95 N ILE A 8 -8.559 7.345 -11.584 1.00 53.05 N ATOM 96 CA ILE A 8 -8.451 7.424 -10.132 1.00 25.51 C ATOM 97 C ILE A 8 -7.620 8.631 -9.707 1.00 21.01 C ATOM 98 O ILE A 8 -6.391 8.608 -9.780 1.00 10.01 O ATOM 99 CB ILE A 8 -7.823 6.148 -9.543 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.647 4.920 -9.935 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.715 6.261 -8.030 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.076 4.969 -9.442 1.00 31.12 C ATOM 0 H ILE A 8 -7.964 6.636 -12.013 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.465 7.530 -9.746 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.819 6.033 -9.951 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.649 4.825 -11.021 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.165 4.027 -9.538 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.269 5.351 -7.628 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.090 7.116 -7.773 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.709 6.397 -7.603 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.601 4.067 -9.756 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.084 5.033 -8.354 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.575 5.843 -9.860 1.00 31.12 H new ATOM 114 N LYS A 9 -8.298 9.682 -9.261 1.00 24.43 N ATOM 115 CA LYS A 9 -7.624 10.897 -8.822 1.00 63.34 C ATOM 116 C LYS A 9 -6.614 10.590 -7.720 1.00 64.35 C ATOM 117 O LYS A 9 -6.921 9.879 -6.763 1.00 64.23 O ATOM 118 CB LYS A 9 -8.646 11.920 -8.319 1.00 13.33 C ATOM 119 CG LYS A 9 -9.291 12.730 -9.431 1.00 43.05 C ATOM 120 CD LYS A 9 -10.705 13.152 -9.065 1.00 53.10 C ATOM 121 CE LYS A 9 -11.465 13.665 -10.278 1.00 71.31 C ATOM 122 NZ LYS A 9 -10.719 14.742 -10.986 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.315 9.717 -9.194 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.091 11.315 -9.676 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.424 11.400 -7.761 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.155 12.600 -7.623 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.688 13.614 -9.635 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.312 12.140 -10.347 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.238 12.306 -8.632 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.668 13.930 -8.302 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -11.651 12.840 -10.966 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -12.438 14.043 -9.964 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -11.355 15.225 -11.651 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -10.358 15.428 -10.292 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -9.922 14.326 -11.509 1.00 32.34 H new ATOM 136 N CYS A 10 -5.409 11.132 -7.861 1.00 32.15 N ATOM 137 CA CYS A 10 -4.354 10.918 -6.878 1.00 13.41 C ATOM 138 C CYS A 10 -3.875 12.245 -6.296 1.00 5.45 C ATOM 139 O CYS A 10 -3.688 13.222 -7.022 1.00 62.30 O ATOM 140 CB CYS A 10 -3.179 10.173 -7.515 1.00 31.41 C ATOM 141 SG CYS A 10 -2.624 10.877 -9.101 1.00 21.53 S ATOM 0 H CYS A 10 -5.139 11.723 -8.647 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.763 10.314 -6.068 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.342 10.173 -6.817 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.464 9.133 -7.671 1.00 31.41 H new ATOM 146 N HIS A 11 -3.677 12.271 -4.982 1.00 42.42 N ATOM 147 CA HIS A 11 -3.218 13.478 -4.302 1.00 71.02 C ATOM 148 C HIS A 11 -1.700 13.472 -4.152 1.00 41.55 C ATOM 149 O HIS A 11 -1.029 14.442 -4.500 1.00 55.20 O ATOM 150 CB HIS A 11 -3.879 13.597 -2.928 1.00 11.35 C ATOM 151 CG HIS A 11 -5.288 14.099 -2.982 1.00 42.52 C ATOM 152 ND1 HIS A 11 -6.017 14.420 -1.856 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.104 14.337 -4.037 1.00 65.15 C ATOM 154 CE1 HIS A 11 -7.219 14.831 -2.215 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.297 14.791 -3.534 1.00 31.32 N ATOM 0 H HIS A 11 -3.827 11.471 -4.367 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.502 14.338 -4.908 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.868 12.621 -2.443 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.287 14.268 -2.306 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.861 14.196 -5.080 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -8.005 15.146 -1.545 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.112 15.055 -4.088 1.00 31.32 H new ATOM 163 N ASN A 12 -1.166 12.373 -3.629 1.00 53.42 N ATOM 164 CA ASN A 12 0.273 12.243 -3.430 1.00 34.40 C ATOM 165 C ASN A 12 0.770 10.888 -3.928 1.00 30.21 C ATOM 166 O ASN A 12 1.943 10.551 -3.770 1.00 3.20 O ATOM 167 CB ASN A 12 0.622 12.415 -1.951 1.00 60.31 C ATOM 168 CG ASN A 12 0.061 11.299 -1.090 1.00 4.41 C ATOM 169 OD1 ASN A 12 -1.013 11.433 -0.505 1.00 15.32 O ATOM 170 ND2 ASN A 12 0.788 10.190 -1.011 1.00 31.33 N ATOM 0 H ASN A 12 -1.708 11.560 -3.336 1.00 53.42 H new ATOM 0 HA ASN A 12 0.767 13.026 -4.006 1.00 34.40 H new ATOM 0 HB2 ASN A 12 1.706 12.448 -1.838 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.236 13.371 -1.598 1.00 60.31 H new ATOM 0 HD21 ASN A 12 0.461 9.405 -0.448 1.00 31.33 H new ATOM 0 HD22 ASN A 12 1.673 10.124 -1.514 1.00 31.33 H new ATOM 177 N ILE A 13 -0.131 10.119 -4.530 1.00 62.34 N ATOM 178 CA ILE A 13 0.217 8.804 -5.053 1.00 4.52 C ATOM 179 C ILE A 13 0.376 8.839 -6.569 1.00 72.33 C ATOM 180 O ILE A 13 -0.173 9.713 -7.241 1.00 32.32 O ATOM 181 CB ILE A 13 -0.846 7.753 -4.683 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.318 6.343 -4.955 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.131 8.001 -5.461 1.00 10.05 C ATOM 184 CD1 ILE A 13 -0.981 5.275 -4.113 1.00 23.52 C ATOM 0 H ILE A 13 -1.106 10.384 -4.667 1.00 62.34 H new ATOM 0 HA ILE A 13 1.167 8.524 -4.598 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.065 7.840 -3.619 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.465 6.106 -6.009 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.756 6.324 -4.771 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.872 7.250 -5.188 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.515 8.993 -5.223 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.927 7.938 -6.530 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.557 4.302 -4.360 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.812 5.487 -3.057 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.052 5.266 -4.315 1.00 23.52 H new ATOM 196 N HIS A 14 1.127 7.881 -7.102 1.00 34.25 N ATOM 197 CA HIS A 14 1.357 7.800 -8.540 1.00 73.30 C ATOM 198 C HIS A 14 0.537 6.672 -9.158 1.00 40.11 C ATOM 199 O HIS A 14 0.202 5.694 -8.489 1.00 51.13 O ATOM 200 CB HIS A 14 2.842 7.583 -8.830 1.00 72.22 C ATOM 201 CG HIS A 14 3.618 8.858 -8.963 1.00 52.12 C ATOM 202 ND1 HIS A 14 3.881 9.455 -10.178 1.00 13.52 N ATOM 203 CD2 HIS A 14 4.188 9.650 -8.025 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.580 10.558 -9.982 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.780 10.700 -8.684 1.00 71.45 N ATOM 0 H HIS A 14 1.587 7.150 -6.560 1.00 34.25 H new ATOM 0 HA HIS A 14 1.042 8.743 -8.986 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.277 6.984 -8.029 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.944 7.007 -9.750 1.00 72.22 H new ATOM 0 HD2 HIS A 14 4.179 9.487 -6.957 1.00 3.32 H new ATOM 0 HE1 HIS A 14 4.929 11.230 -10.752 1.00 15.02 H new ATOM 0 HE2 HIS A 14 5.291 11.465 -8.243 1.00 71.45 H new ATOM 213 N CYS A 15 0.214 6.814 -10.439 1.00 34.01 N ATOM 214 CA CYS A 15 -0.569 5.809 -11.149 1.00 30.12 C ATOM 215 C CYS A 15 0.275 4.572 -11.444 1.00 53.45 C ATOM 216 O CYS A 15 1.486 4.667 -11.644 1.00 43.32 O ATOM 217 CB CYS A 15 -1.119 6.388 -12.454 1.00 74.22 C ATOM 218 SG CYS A 15 -1.945 8.001 -12.262 1.00 33.34 S ATOM 0 H CYS A 15 0.483 7.617 -11.008 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.402 5.516 -10.511 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.300 6.494 -13.166 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.826 5.679 -12.884 1.00 74.22 H new ATOM 223 N CYS A 16 -0.374 3.413 -11.469 1.00 71.44 N ATOM 224 CA CYS A 16 0.315 2.157 -11.740 1.00 71.12 C ATOM 225 C CYS A 16 1.000 2.194 -13.103 1.00 21.02 C ATOM 226 O CYS A 16 0.893 3.177 -13.836 1.00 51.14 O ATOM 227 CB CYS A 16 -0.672 0.989 -11.685 1.00 75.41 C ATOM 228 SG CYS A 16 -1.653 0.916 -10.152 1.00 50.24 S ATOM 0 H CYS A 16 -1.376 3.317 -11.305 1.00 71.44 H new ATOM 0 HA CYS A 16 1.078 2.017 -10.974 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.351 1.061 -12.535 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.120 0.055 -11.795 1.00 75.41 H new ATOM 233 N SER A 17 1.703 1.117 -13.435 1.00 65.23 N ATOM 234 CA SER A 17 2.409 1.027 -14.708 1.00 11.12 C ATOM 235 C SER A 17 1.449 1.230 -15.877 1.00 42.44 C ATOM 236 O SER A 17 0.328 0.723 -15.869 1.00 2.52 O ATOM 237 CB SER A 17 3.105 -0.329 -14.835 1.00 40.10 C ATOM 238 OG SER A 17 4.382 -0.306 -14.220 1.00 74.44 O ATOM 0 H SER A 17 1.799 0.294 -12.840 1.00 65.23 H new ATOM 0 HA SER A 17 3.160 1.817 -14.735 1.00 11.12 H new ATOM 0 HB2 SER A 17 2.490 -1.102 -14.374 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.210 -0.591 -15.888 1.00 40.10 H new ATOM 0 HG SER A 17 4.806 -1.185 -14.313 1.00 74.44 H new ATOM 244 N GLY A 18 1.899 1.977 -16.882 1.00 33.02 N ATOM 245 CA GLY A 18 1.068 2.234 -18.043 1.00 44.11 C ATOM 246 C GLY A 18 0.386 3.587 -17.980 1.00 74.43 C ATOM 247 O GLY A 18 0.052 4.170 -19.011 1.00 64.43 O ATOM 0 H GLY A 18 2.823 2.408 -16.912 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.680 2.181 -18.943 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.312 1.453 -18.125 1.00 44.11 H new ATOM 251 N LEU A 19 0.177 4.086 -16.767 1.00 24.11 N ATOM 252 CA LEU A 19 -0.471 5.378 -16.573 1.00 60.22 C ATOM 253 C LEU A 19 0.486 6.376 -15.929 1.00 32.32 C ATOM 254 O LEU A 19 1.524 5.997 -15.386 1.00 42.01 O ATOM 255 CB LEU A 19 -1.720 5.218 -15.704 1.00 14.23 C ATOM 256 CG LEU A 19 -2.716 4.148 -16.150 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.489 3.607 -14.957 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.669 4.708 -17.195 1.00 41.13 C ATOM 0 H LEU A 19 0.447 3.616 -15.903 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.762 5.762 -17.551 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.403 4.989 -14.686 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.239 6.176 -15.669 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.159 3.326 -16.599 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.193 2.846 -15.294 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.794 3.166 -14.242 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.035 4.420 -14.478 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.371 3.932 -17.501 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.219 5.549 -16.772 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.101 5.045 -18.062 1.00 41.13 H new ATOM 270 N THR A 20 0.128 7.656 -15.992 1.00 60.22 N ATOM 271 CA THR A 20 0.955 8.709 -15.415 1.00 72.20 C ATOM 272 C THR A 20 0.111 9.687 -14.605 1.00 12.50 C ATOM 273 O THR A 20 -0.923 10.165 -15.072 1.00 35.11 O ATOM 274 CB THR A 20 1.717 9.486 -16.505 1.00 60.35 C ATOM 275 OG1 THR A 20 2.575 8.597 -17.231 1.00 31.33 O ATOM 276 CG2 THR A 20 2.541 10.608 -15.893 1.00 54.11 C ATOM 0 H THR A 20 -0.728 7.987 -16.436 1.00 60.22 H new ATOM 0 HA THR A 20 1.675 8.222 -14.757 1.00 72.20 H new ATOM 0 HB THR A 20 0.987 9.923 -17.187 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.055 9.098 -17.923 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.070 11.143 -16.682 1.00 54.11 H new ATOM 0 HG22 THR A 20 1.882 11.298 -15.366 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.262 10.189 -15.192 1.00 54.11 H new ATOM 284 N CYS A 21 0.560 9.982 -13.390 1.00 62.33 N ATOM 285 CA CYS A 21 -0.153 10.904 -12.515 1.00 53.03 C ATOM 286 C CYS A 21 0.108 12.352 -12.921 1.00 53.45 C ATOM 287 O CYS A 21 1.018 13.000 -12.403 1.00 43.23 O ATOM 288 CB CYS A 21 0.268 10.688 -11.059 1.00 22.12 C ATOM 289 SG CYS A 21 -0.876 11.409 -9.839 1.00 24.43 S ATOM 0 H CYS A 21 1.415 9.596 -12.989 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.220 10.704 -12.612 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.354 9.618 -10.872 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.258 11.118 -10.911 1.00 22.12 H new ATOM 294 N LYS A 22 -0.697 12.853 -13.851 1.00 73.52 N ATOM 295 CA LYS A 22 -0.556 14.224 -14.328 1.00 72.41 C ATOM 296 C LYS A 22 -1.563 15.144 -13.644 1.00 64.04 C ATOM 297 O LYS A 22 -2.671 14.727 -13.306 1.00 15.52 O ATOM 298 CB LYS A 22 -0.747 14.281 -15.845 1.00 23.13 C ATOM 299 CG LYS A 22 0.218 13.395 -16.614 1.00 50.55 C ATOM 300 CD LYS A 22 0.499 13.948 -18.001 1.00 32.32 C ATOM 301 CE LYS A 22 -0.475 13.394 -19.029 1.00 23.25 C ATOM 302 NZ LYS A 22 -1.685 14.251 -19.163 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.455 12.330 -14.290 1.00 73.52 H new ATOM 0 HA LYS A 22 0.449 14.566 -14.082 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -1.768 13.986 -16.085 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -0.626 15.311 -16.179 1.00 23.13 H new ATOM 0 HG2 LYS A 22 1.153 13.307 -16.060 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.198 12.391 -16.699 1.00 50.55 H new ATOM 0 HD2 LYS A 22 0.429 15.036 -17.981 1.00 32.32 H new ATOM 0 HD3 LYS A 22 1.519 13.699 -18.293 1.00 32.32 H new ATOM 0 HE2 LYS A 22 0.023 13.315 -19.995 1.00 23.25 H new ATOM 0 HE3 LYS A 22 -0.774 12.386 -18.740 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 -2.325 13.840 -19.873 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 -2.174 14.306 -18.247 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 -1.403 15.206 -19.463 1.00 52.21 H new ATOM 316 N CYS A 23 -1.170 16.398 -13.443 1.00 43.22 N ATOM 317 CA CYS A 23 -2.037 17.378 -12.799 1.00 72.34 C ATOM 318 C CYS A 23 -2.061 18.684 -13.589 1.00 50.21 C ATOM 319 O CYS A 23 -1.051 19.381 -13.688 1.00 42.52 O ATOM 320 CB CYS A 23 -1.569 17.642 -11.367 1.00 75.34 C ATOM 321 SG CYS A 23 -1.719 16.206 -10.258 1.00 44.34 S ATOM 0 H CYS A 23 -0.256 16.759 -13.717 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.048 16.971 -12.773 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.527 17.962 -11.390 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -2.147 18.468 -10.954 1.00 75.34 H new ATOM 326 N LYS A 24 -3.220 19.010 -14.149 1.00 71.31 N ATOM 327 CA LYS A 24 -3.378 20.232 -14.928 1.00 64.23 C ATOM 328 C LYS A 24 -4.136 21.290 -14.132 1.00 23.40 C ATOM 329 O LYS A 24 -5.365 21.284 -14.086 1.00 51.42 O ATOM 330 CB LYS A 24 -4.116 19.936 -16.236 1.00 64.25 C ATOM 331 CG LYS A 24 -3.338 19.042 -17.184 1.00 44.21 C ATOM 332 CD LYS A 24 -2.387 19.845 -18.055 1.00 42.33 C ATOM 333 CE LYS A 24 -3.075 20.347 -19.316 1.00 52.03 C ATOM 334 NZ LYS A 24 -3.713 21.676 -19.108 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.066 18.444 -14.078 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.385 20.618 -15.158 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -5.071 19.463 -16.006 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -4.339 20.877 -16.738 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -2.774 18.306 -16.611 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -4.033 18.489 -17.816 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -2.000 20.692 -17.488 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -1.532 19.227 -18.327 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -2.347 20.416 -20.124 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -3.831 19.626 -19.629 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -3.714 22.204 -20.004 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -4.692 21.544 -18.782 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -3.179 22.209 -18.392 1.00 44.35 H new ATOM 348 N GLY A 25 -3.393 22.200 -13.509 1.00 2.54 N ATOM 349 CA GLY A 25 -4.012 23.252 -12.724 1.00 72.10 C ATOM 350 C GLY A 25 -4.266 22.835 -11.290 1.00 43.54 C ATOM 351 O GLY A 25 -3.327 22.622 -10.523 1.00 22.30 O ATOM 0 H GLY A 25 -2.374 22.227 -13.534 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.371 24.133 -12.734 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.956 23.539 -13.188 1.00 72.10 H new ATOM 355 N SER A 26 -5.539 22.718 -10.925 1.00 40.11 N ATOM 356 CA SER A 26 -5.912 22.328 -9.571 1.00 52.30 C ATOM 357 C SER A 26 -6.573 20.952 -9.564 1.00 21.41 C ATOM 358 O SER A 26 -7.347 20.628 -8.663 1.00 71.42 O ATOM 359 CB SER A 26 -6.859 23.364 -8.961 1.00 12.41 C ATOM 360 OG SER A 26 -6.193 24.595 -8.741 1.00 74.25 O ATOM 0 H SER A 26 -6.329 22.888 -11.548 1.00 40.11 H new ATOM 0 HA SER A 26 -5.003 22.279 -8.971 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.709 23.520 -9.625 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.256 22.988 -8.018 1.00 12.41 H new ATOM 0 HG SER A 26 -6.819 25.241 -8.352 1.00 74.25 H new ATOM 366 N SER A 27 -6.264 20.149 -10.576 1.00 31.30 N ATOM 367 CA SER A 27 -6.830 18.811 -10.691 1.00 43.10 C ATOM 368 C SER A 27 -5.727 17.762 -10.810 1.00 11.43 C ATOM 369 O SER A 27 -4.640 18.043 -11.314 1.00 1.23 O ATOM 370 CB SER A 27 -7.760 18.729 -11.903 1.00 65.12 C ATOM 371 OG SER A 27 -8.693 17.672 -11.759 1.00 30.54 O ATOM 0 H SER A 27 -5.624 20.402 -11.329 1.00 31.30 H new ATOM 0 HA SER A 27 -7.404 18.608 -9.787 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.291 19.673 -12.022 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.171 18.578 -12.808 1.00 65.12 H new ATOM 0 HG SER A 27 -9.277 17.642 -12.545 1.00 30.54 H new ATOM 377 N CYS A 28 -6.016 16.553 -10.343 1.00 21.43 N ATOM 378 CA CYS A 28 -5.052 15.461 -10.396 1.00 54.41 C ATOM 379 C CYS A 28 -5.736 14.148 -10.764 1.00 72.55 C ATOM 380 O CYS A 28 -6.423 13.541 -9.942 1.00 51.42 O ATOM 381 CB CYS A 28 -4.338 15.317 -9.051 1.00 40.22 C ATOM 382 SG CYS A 28 -3.097 16.611 -8.725 1.00 54.31 S ATOM 0 H CYS A 28 -6.912 16.304 -9.923 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.318 15.696 -11.166 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.081 15.332 -8.254 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.850 14.343 -9.013 1.00 40.22 H new ATOM 387 N VAL A 29 -5.542 13.714 -12.006 1.00 54.31 N ATOM 388 CA VAL A 29 -6.139 12.471 -12.483 1.00 63.51 C ATOM 389 C VAL A 29 -5.152 11.680 -13.333 1.00 11.25 C ATOM 390 O VAL A 29 -4.267 12.250 -13.971 1.00 72.41 O ATOM 391 CB VAL A 29 -7.410 12.741 -13.309 1.00 13.00 C ATOM 392 CG1 VAL A 29 -7.063 13.452 -14.608 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.152 11.442 -13.584 1.00 25.33 C ATOM 0 H VAL A 29 -4.977 14.204 -12.699 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.405 11.887 -11.602 1.00 63.51 H new ATOM 0 HB VAL A 29 -8.066 13.392 -12.731 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -7.974 13.634 -15.178 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.579 14.403 -14.384 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.387 12.830 -15.194 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.048 11.651 -14.169 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.505 10.764 -14.141 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.436 10.978 -12.639 1.00 25.33 H new ATOM 403 N CYS A 30 -5.311 10.360 -13.338 1.00 53.41 N ATOM 404 CA CYS A 30 -4.435 9.488 -14.110 1.00 41.30 C ATOM 405 C CYS A 30 -4.780 9.546 -15.596 1.00 25.25 C ATOM 406 O CYS A 30 -5.933 9.361 -15.983 1.00 21.13 O ATOM 407 CB CYS A 30 -4.542 8.047 -13.607 1.00 21.42 C ATOM 408 SG CYS A 30 -3.956 7.810 -11.898 1.00 35.13 S ATOM 0 H CYS A 30 -6.039 9.872 -12.816 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.411 9.837 -13.979 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.582 7.728 -13.671 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.969 7.399 -14.270 1.00 21.42 H new ATOM 413 N ARG A 31 -3.771 9.806 -16.422 1.00 40.45 N ATOM 414 CA ARG A 31 -3.968 9.889 -17.864 1.00 64.32 C ATOM 415 C ARG A 31 -2.799 9.252 -18.610 1.00 34.10 C ATOM 416 O ARG A 31 -1.636 9.530 -18.317 1.00 65.24 O ATOM 417 CB ARG A 31 -4.126 11.349 -18.295 1.00 12.21 C ATOM 418 CG ARG A 31 -5.221 12.089 -17.545 1.00 50.23 C ATOM 419 CD ARG A 31 -6.603 11.658 -18.009 1.00 54.31 C ATOM 420 NE ARG A 31 -6.801 11.894 -19.437 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.780 11.343 -20.146 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.648 10.529 -19.562 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.893 11.608 -21.441 1.00 55.12 N ATOM 0 H ARG A 31 -2.810 9.963 -16.117 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.877 9.342 -18.113 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.179 11.868 -18.145 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.342 11.383 -19.363 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.121 11.903 -16.476 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -5.104 13.162 -17.694 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.743 10.599 -17.794 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.361 12.201 -17.444 1.00 54.31 H new ATOM 0 HE ARG A 31 -6.151 12.517 -19.917 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.565 10.325 -18.566 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.399 10.107 -20.108 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -7.228 12.235 -21.893 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -8.645 11.184 -21.985 1.00 55.12 H new ATOM 437 N LYS A 32 -3.116 8.395 -19.575 1.00 34.25 N ATOM 438 CA LYS A 32 -2.093 7.719 -20.364 1.00 41.02 C ATOM 439 C LYS A 32 -1.463 8.673 -21.373 1.00 2.35 C ATOM 440 O LYS A 32 -0.537 8.306 -22.095 1.00 4.25 O ATOM 441 CB LYS A 32 -2.697 6.516 -21.093 1.00 14.22 C ATOM 442 CG LYS A 32 -3.583 6.897 -22.267 1.00 2.32 C ATOM 443 CD LYS A 32 -4.505 5.756 -22.662 1.00 65.34 C ATOM 444 CE LYS A 32 -5.056 5.948 -24.067 1.00 72.13 C ATOM 445 NZ LYS A 32 -5.665 7.295 -24.246 1.00 63.44 N1+ ATOM 0 H LYS A 32 -4.073 8.152 -19.829 1.00 34.25 H new ATOM 0 HA LYS A 32 -1.315 7.373 -19.684 1.00 41.02 H new ATOM 0 HB2 LYS A 32 -1.890 5.876 -21.450 1.00 14.22 H new ATOM 0 HB3 LYS A 32 -3.280 5.928 -20.384 1.00 14.22 H new ATOM 0 HG2 LYS A 32 -4.177 7.773 -22.006 1.00 2.32 H new ATOM 0 HG3 LYS A 32 -2.961 7.175 -23.118 1.00 2.32 H new ATOM 0 HD2 LYS A 32 -3.962 4.812 -22.608 1.00 65.34 H new ATOM 0 HD3 LYS A 32 -5.330 5.690 -21.952 1.00 65.34 H new ATOM 0 HE2 LYS A 32 -4.254 5.813 -24.793 1.00 72.13 H new ATOM 0 HE3 LYS A 32 -5.804 5.182 -24.272 1.00 72.13 H new ATOM 0 HZ1 LYS A 32 -6.218 7.312 -25.127 1.00 63.44 H new ATOM 0 HZ2 LYS A 32 -6.290 7.503 -23.441 1.00 63.44 H new ATOM 0 HZ3 LYS A 32 -4.913 8.012 -24.295 1.00 63.44 H new TER 459 LYS A 32