USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 Set 1.1: A 6 SER OG : rot -76:sc= 1.01 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -167:sc= -0.256 (180deg=-1.43!) USER MOD Set 1.3: A 10 TYR OH : rot 180:sc= 0.179 USER MOD Set 1.4: A 21 ASN :FLIP amide:sc= -1.82 F(o=-2.4,f=-0.88) USER MOD Set 2.1: A 1 VAL N :NH3+ -176:sc= -0.138 (180deg=-0.711) USER MOD Set 2.2: A 28 SER OG : rot 8:sc= 1.29 USER MOD Single : A 2 SER OG : rot 114:sc= 1.22 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.17) USER MOD Single : A 16 GLN : amide:sc= -2.14 K(o=-2.1,f=-2.9!) USER MOD Single : A 17 THR OG1 : rot 130:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0709 F(o=-1.4,f=-0.071) USER MOD Single : A 27 LYS NZ :NH3+ -158:sc= -5.21! (180deg=-6.12!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.805 0.530 -1.171 1.00 1.00 N ATOM 2 CA VAL A 1 3.217 1.003 -1.266 1.00 1.00 C ATOM 3 C VAL A 1 4.153 -0.197 -1.395 1.00 1.00 C ATOM 4 O VAL A 1 5.075 -0.386 -0.621 1.00 1.00 O ATOM 5 CB VAL A 1 3.573 1.853 0.000 1.00 1.00 C ATOM 6 CG1 VAL A 1 2.717 3.138 0.000 1.00 1.00 C ATOM 7 CG2 VAL A 1 3.287 1.071 1.306 1.00 1.00 C ATOM 0 H1 VAL A 1 1.165 1.349 -1.152 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.582 -0.064 -1.995 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.683 -0.025 -0.300 1.00 1.00 H new ATOM 0 HA VAL A 1 3.336 1.631 -2.149 1.00 1.00 H new ATOM 0 HB VAL A 1 4.636 2.090 -0.038 1.00 1.00 H new ATOM 0 HG11 VAL A 1 2.959 3.736 0.879 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.927 3.715 -0.901 1.00 1.00 H new ATOM 0 HG13 VAL A 1 1.660 2.871 0.022 1.00 1.00 H new ATOM 0 HG21 VAL A 1 3.545 1.690 2.165 1.00 1.00 H new ATOM 0 HG22 VAL A 1 2.229 0.812 1.351 1.00 1.00 H new ATOM 0 HG23 VAL A 1 3.885 0.160 1.323 1.00 1.00 H new ATOM 19 N SER A 2 3.863 -0.983 -2.404 1.00 1.00 N ATOM 20 CA SER A 2 4.639 -2.226 -2.720 1.00 1.00 C ATOM 21 C SER A 2 6.142 -2.060 -2.515 1.00 1.00 C ATOM 22 O SER A 2 6.743 -1.167 -3.083 1.00 1.00 O ATOM 23 CB SER A 2 4.339 -2.605 -4.186 1.00 1.00 C ATOM 24 OG SER A 2 5.207 -3.686 -4.505 1.00 1.00 O ATOM 0 H SER A 2 3.090 -0.807 -3.046 1.00 1.00 H new ATOM 0 HA SER A 2 4.329 -3.013 -2.033 1.00 1.00 H new ATOM 0 HB2 SER A 2 3.295 -2.896 -4.307 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.513 -1.758 -4.850 1.00 1.00 H new ATOM 0 HG SER A 2 4.678 -4.496 -4.659 1.00 1.00 H new ATOM 30 N CYS A 3 6.695 -2.932 -1.706 1.00 1.00 N ATOM 31 CA CYS A 3 8.170 -2.854 -1.439 1.00 1.00 C ATOM 32 C CYS A 3 8.788 -4.222 -1.752 1.00 1.00 C ATOM 33 O CYS A 3 8.096 -5.109 -2.211 1.00 1.00 O ATOM 34 CB CYS A 3 8.338 -2.470 0.005 1.00 1.00 C ATOM 35 SG CYS A 3 7.461 -3.588 1.114 1.00 1.00 S ATOM 0 H CYS A 3 6.200 -3.683 -1.225 1.00 1.00 H new ATOM 0 HA CYS A 3 8.673 -2.114 -2.061 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.398 -2.468 0.258 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.973 -1.454 0.154 1.00 1.00 H new ATOM 40 N THR A 4 10.065 -4.368 -1.502 1.00 1.00 N ATOM 41 CA THR A 4 10.743 -5.674 -1.782 1.00 1.00 C ATOM 42 C THR A 4 11.315 -6.268 -0.491 1.00 1.00 C ATOM 43 O THR A 4 11.145 -7.440 -0.223 1.00 1.00 O ATOM 44 CB THR A 4 11.872 -5.423 -2.807 1.00 1.00 C ATOM 45 OG1 THR A 4 11.229 -4.856 -3.942 1.00 1.00 O ATOM 46 CG2 THR A 4 12.463 -6.745 -3.334 1.00 1.00 C ATOM 0 H THR A 4 10.668 -3.641 -1.117 1.00 1.00 H new ATOM 0 HA THR A 4 10.025 -6.387 -2.186 1.00 1.00 H new ATOM 0 HB THR A 4 12.650 -4.817 -2.343 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.895 -4.669 -4.636 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.254 -6.529 -4.052 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.874 -7.317 -2.502 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.679 -7.325 -3.821 1.00 1.00 H new ATOM 54 N GLY A 5 11.972 -5.424 0.244 1.00 1.00 N ATOM 55 CA GLY A 5 12.589 -5.852 1.537 1.00 1.00 C ATOM 56 C GLY A 5 12.484 -4.766 2.609 1.00 1.00 C ATOM 57 O GLY A 5 11.872 -3.734 2.421 1.00 1.00 O ATOM 0 H GLY A 5 12.113 -4.442 0.007 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.098 -6.759 1.890 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.638 -6.100 1.374 1.00 1.00 H new ATOM 61 N SER A 6 13.105 -5.060 3.723 1.00 1.00 N ATOM 62 CA SER A 6 13.114 -4.111 4.876 1.00 1.00 C ATOM 63 C SER A 6 13.996 -2.938 4.430 1.00 1.00 C ATOM 64 O SER A 6 13.623 -1.789 4.556 1.00 1.00 O ATOM 65 CB SER A 6 13.707 -4.839 6.092 1.00 1.00 C ATOM 66 OG SER A 6 13.767 -3.853 7.111 1.00 1.00 O ATOM 0 H SER A 6 13.613 -5.930 3.884 1.00 1.00 H new ATOM 0 HA SER A 6 12.123 -3.754 5.157 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.083 -5.681 6.392 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.696 -5.239 5.870 1.00 1.00 H new ATOM 0 HG SER A 6 14.524 -3.254 6.942 1.00 1.00 H new ATOM 72 N LYS A 7 15.145 -3.298 3.918 1.00 1.00 N ATOM 73 CA LYS A 7 16.154 -2.312 3.413 1.00 1.00 C ATOM 74 C LYS A 7 15.489 -1.408 2.375 1.00 1.00 C ATOM 75 O LYS A 7 15.793 -0.237 2.261 1.00 1.00 O ATOM 76 CB LYS A 7 17.327 -3.079 2.780 1.00 1.00 C ATOM 77 CG LYS A 7 18.332 -3.653 3.825 1.00 1.00 C ATOM 78 CD LYS A 7 17.705 -4.598 4.893 1.00 1.00 C ATOM 79 CE LYS A 7 17.130 -3.796 6.084 1.00 1.00 C ATOM 80 NZ LYS A 7 16.793 -4.713 7.208 1.00 1.00 N ATOM 0 H LYS A 7 15.437 -4.271 3.825 1.00 1.00 H new ATOM 0 HA LYS A 7 16.529 -1.698 4.232 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.933 -3.898 2.179 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.861 -2.414 2.101 1.00 1.00 H new ATOM 0 HG2 LYS A 7 19.113 -4.197 3.294 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.815 -2.821 4.337 1.00 1.00 H new ATOM 0 HD2 LYS A 7 16.914 -5.192 4.436 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.461 -5.296 5.253 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.856 -3.054 6.416 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.239 -3.252 5.769 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.212 -4.207 7.907 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.262 -5.529 6.843 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.669 -5.044 7.661 1.00 1.00 H new ATOM 94 N ASP A 8 14.586 -2.013 1.644 1.00 1.00 N ATOM 95 CA ASP A 8 13.828 -1.293 0.582 1.00 1.00 C ATOM 96 C ASP A 8 12.880 -0.325 1.290 1.00 1.00 C ATOM 97 O ASP A 8 12.754 0.812 0.920 1.00 1.00 O ATOM 98 CB ASP A 8 13.022 -2.309 -0.212 1.00 1.00 C ATOM 99 CG ASP A 8 12.428 -1.667 -1.479 1.00 1.00 C ATOM 100 OD1 ASP A 8 13.223 -1.301 -2.330 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.213 -1.574 -1.525 1.00 1.00 O ATOM 0 H ASP A 8 14.339 -2.998 1.744 1.00 1.00 H new ATOM 0 HA ASP A 8 14.493 -0.756 -0.095 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.659 -3.149 -0.489 1.00 1.00 H new ATOM 0 HB3 ASP A 8 12.220 -2.709 0.409 1.00 1.00 H new ATOM 106 N CYS A 9 12.245 -0.861 2.300 1.00 1.00 N ATOM 107 CA CYS A 9 11.273 -0.053 3.103 1.00 1.00 C ATOM 108 C CYS A 9 11.930 1.011 3.987 1.00 1.00 C ATOM 109 O CYS A 9 11.227 1.762 4.637 1.00 1.00 O ATOM 110 CB CYS A 9 10.452 -0.984 3.996 1.00 1.00 C ATOM 111 SG CYS A 9 9.109 -0.192 4.920 1.00 1.00 S ATOM 0 H CYS A 9 12.357 -1.828 2.606 1.00 1.00 H new ATOM 0 HA CYS A 9 10.647 0.471 2.381 1.00 1.00 H new ATOM 0 HB2 CYS A 9 10.027 -1.773 3.376 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.125 -1.465 4.706 1.00 1.00 H new ATOM 116 N TYR A 10 13.237 1.081 3.994 1.00 1.00 N ATOM 117 CA TYR A 10 13.951 2.100 4.826 1.00 1.00 C ATOM 118 C TYR A 10 13.793 3.539 4.327 1.00 1.00 C ATOM 119 O TYR A 10 13.737 4.451 5.128 1.00 1.00 O ATOM 120 CB TYR A 10 15.431 1.726 4.875 1.00 1.00 C ATOM 121 CG TYR A 10 15.712 0.623 5.928 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.705 -0.075 6.566 1.00 1.00 C ATOM 123 CD2 TYR A 10 17.022 0.335 6.263 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.001 -1.036 7.501 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.315 -0.615 7.203 1.00 1.00 C ATOM 126 CZ TYR A 10 16.307 -1.317 7.830 1.00 1.00 C ATOM 127 OH TYR A 10 16.599 -2.282 8.772 1.00 1.00 O ATOM 0 H TYR A 10 13.848 0.469 3.453 1.00 1.00 H new ATOM 0 HA TYR A 10 13.497 2.084 5.817 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.751 1.380 3.892 1.00 1.00 H new ATOM 0 HB3 TYR A 10 16.022 2.611 5.109 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.674 0.138 6.327 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.825 0.867 5.776 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.200 -1.577 7.983 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.345 -0.817 7.456 1.00 1.00 H new ATOM 0 HH TYR A 10 17.571 -2.350 8.880 1.00 1.00 H new ATOM 137 N ALA A 11 13.730 3.717 3.033 1.00 1.00 N ATOM 138 CA ALA A 11 13.573 5.098 2.477 1.00 1.00 C ATOM 139 C ALA A 11 12.202 5.694 2.895 1.00 1.00 C ATOM 140 O ALA A 11 12.177 6.812 3.376 1.00 1.00 O ATOM 141 CB ALA A 11 13.691 5.031 0.939 1.00 1.00 C ATOM 0 H ALA A 11 13.780 2.971 2.339 1.00 1.00 H new ATOM 0 HA ALA A 11 14.355 5.746 2.873 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.578 6.032 0.522 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.668 4.632 0.666 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.910 4.382 0.542 1.00 1.00 H new ATOM 147 N PRO A 12 11.107 4.971 2.729 1.00 1.00 N ATOM 148 CA PRO A 12 9.753 5.472 3.078 1.00 1.00 C ATOM 149 C PRO A 12 9.738 5.479 4.602 1.00 1.00 C ATOM 150 O PRO A 12 9.322 6.453 5.188 1.00 1.00 O ATOM 151 CB PRO A 12 8.788 4.477 2.439 1.00 1.00 C ATOM 152 CG PRO A 12 9.568 3.161 2.562 1.00 1.00 C ATOM 153 CD PRO A 12 11.018 3.578 2.210 1.00 1.00 C ATOM 0 HA PRO A 12 9.480 6.468 2.728 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.834 4.438 2.965 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.570 4.728 1.401 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.501 2.745 3.567 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.189 2.402 1.877 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.751 2.924 2.683 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.200 3.536 1.136 1.00 1.00 H new ATOM 161 N CYS A 13 10.181 4.386 5.184 1.00 1.00 N ATOM 162 CA CYS A 13 10.233 4.269 6.699 1.00 1.00 C ATOM 163 C CYS A 13 10.709 5.583 7.319 1.00 1.00 C ATOM 164 O CYS A 13 10.068 6.199 8.153 1.00 1.00 O ATOM 165 CB CYS A 13 11.209 3.158 7.062 1.00 1.00 C ATOM 166 SG CYS A 13 12.059 3.084 8.657 1.00 1.00 S ATOM 0 H CYS A 13 10.512 3.562 4.682 1.00 1.00 H new ATOM 0 HA CYS A 13 9.237 4.045 7.081 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.665 2.220 6.957 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.985 3.164 6.297 1.00 1.00 H new ATOM 171 N ARG A 14 11.871 5.915 6.832 1.00 1.00 N ATOM 172 CA ARG A 14 12.587 7.155 7.243 1.00 1.00 C ATOM 173 C ARG A 14 11.692 8.360 6.952 1.00 1.00 C ATOM 174 O ARG A 14 11.310 9.074 7.861 1.00 1.00 O ATOM 175 CB ARG A 14 13.888 7.227 6.463 1.00 1.00 C ATOM 176 CG ARG A 14 14.684 8.434 6.791 1.00 1.00 C ATOM 177 CD ARG A 14 16.007 8.433 6.011 1.00 1.00 C ATOM 178 NE ARG A 14 16.747 9.681 6.358 1.00 1.00 N ATOM 179 CZ ARG A 14 17.033 10.552 5.427 1.00 1.00 C ATOM 180 NH1 ARG A 14 16.096 11.357 5.008 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.245 10.588 4.948 1.00 1.00 N ATOM 0 H ARG A 14 12.372 5.357 6.141 1.00 1.00 H new ATOM 0 HA ARG A 14 12.815 7.152 8.309 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.482 6.337 6.671 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.668 7.221 5.395 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.113 9.330 6.549 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.886 8.464 7.862 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.600 7.555 6.267 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.817 8.388 4.939 1.00 1.00 H new ATOM 0 HE ARG A 14 17.030 9.854 7.323 1.00 1.00 H new ATOM 0 HH11 ARG A 14 15.159 11.300 5.407 1.00 1.00 H new ATOM 0 HH12 ARG A 14 16.301 12.044 4.282 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.952 9.943 5.300 1.00 1.00 H new ATOM 0 HH22 ARG A 14 18.486 11.261 4.221 1.00 1.00 H new ATOM 195 N LYS A 15 11.396 8.530 5.686 1.00 1.00 N ATOM 196 CA LYS A 15 10.532 9.649 5.206 1.00 1.00 C ATOM 197 C LYS A 15 9.330 9.924 6.131 1.00 1.00 C ATOM 198 O LYS A 15 9.063 11.051 6.505 1.00 1.00 O ATOM 199 CB LYS A 15 10.030 9.293 3.785 1.00 1.00 C ATOM 200 CG LYS A 15 9.678 10.573 3.013 1.00 1.00 C ATOM 201 CD LYS A 15 10.998 11.265 2.593 1.00 1.00 C ATOM 202 CE LYS A 15 10.701 12.630 1.994 1.00 1.00 C ATOM 203 NZ LYS A 15 9.873 12.504 0.760 1.00 1.00 N ATOM 0 H LYS A 15 11.731 7.917 4.943 1.00 1.00 H new ATOM 0 HA LYS A 15 11.130 10.560 5.202 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.798 8.735 3.249 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.155 8.647 3.851 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.078 10.334 2.135 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.081 11.240 3.635 1.00 1.00 H new ATOM 0 HD2 LYS A 15 11.653 11.373 3.458 1.00 1.00 H new ATOM 0 HD3 LYS A 15 11.527 10.647 1.867 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.178 13.246 2.726 1.00 1.00 H new ATOM 0 HE3 LYS A 15 11.636 13.139 1.759 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 9.812 13.428 0.287 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 10.311 11.814 0.117 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.918 12.181 1.014 1.00 1.00 H new ATOM 217 N GLN A 16 8.655 8.854 6.460 1.00 1.00 N ATOM 218 CA GLN A 16 7.453 8.898 7.336 1.00 1.00 C ATOM 219 C GLN A 16 7.797 9.212 8.791 1.00 1.00 C ATOM 220 O GLN A 16 7.476 10.268 9.299 1.00 1.00 O ATOM 221 CB GLN A 16 6.739 7.517 7.242 1.00 1.00 C ATOM 222 CG GLN A 16 5.256 7.545 7.710 1.00 1.00 C ATOM 223 CD GLN A 16 5.113 7.774 9.223 1.00 1.00 C ATOM 224 OE1 GLN A 16 5.183 8.879 9.717 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.912 6.743 9.997 1.00 1.00 N ATOM 0 H GLN A 16 8.901 7.916 6.143 1.00 1.00 H new ATOM 0 HA GLN A 16 6.803 9.703 6.993 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.778 7.167 6.210 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.287 6.793 7.845 1.00 1.00 H new ATOM 0 HG2 GLN A 16 4.726 8.334 7.176 1.00 1.00 H new ATOM 0 HG3 GLN A 16 4.778 6.603 7.443 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.851 5.808 9.595 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.816 6.872 11.004 1.00 1.00 H new ATOM 234 N THR A 17 8.452 8.255 9.393 1.00 1.00 N ATOM 235 CA THR A 17 8.869 8.337 10.808 1.00 1.00 C ATOM 236 C THR A 17 10.351 8.089 11.127 1.00 1.00 C ATOM 237 O THR A 17 10.974 8.911 11.771 1.00 1.00 O ATOM 238 CB THR A 17 7.932 7.342 11.556 1.00 1.00 C ATOM 239 OG1 THR A 17 8.479 7.137 12.853 1.00 1.00 O ATOM 240 CG2 THR A 17 7.899 5.949 10.866 1.00 1.00 C ATOM 0 H THR A 17 8.722 7.386 8.933 1.00 1.00 H new ATOM 0 HA THR A 17 8.771 9.372 11.135 1.00 1.00 H new ATOM 0 HB THR A 17 6.926 7.761 11.569 1.00 1.00 H new ATOM 0 HG1 THR A 17 7.779 7.264 13.527 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.234 5.285 11.419 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.536 6.058 9.844 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.904 5.527 10.851 1.00 1.00 H new ATOM 248 N GLY A 18 10.866 6.975 10.675 1.00 1.00 N ATOM 249 CA GLY A 18 12.297 6.632 10.946 1.00 1.00 C ATOM 250 C GLY A 18 12.271 5.416 11.865 1.00 1.00 C ATOM 251 O GLY A 18 12.607 5.495 13.032 1.00 1.00 O ATOM 0 H GLY A 18 10.355 6.283 10.127 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.827 6.410 10.020 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.816 7.467 11.418 1.00 1.00 H new ATOM 255 N CYS A 19 11.863 4.319 11.284 1.00 1.00 N ATOM 256 CA CYS A 19 11.765 3.024 12.020 1.00 1.00 C ATOM 257 C CYS A 19 13.168 2.373 12.082 1.00 1.00 C ATOM 258 O CYS A 19 13.965 2.598 11.192 1.00 1.00 O ATOM 259 CB CYS A 19 10.780 2.124 11.255 1.00 1.00 C ATOM 260 SG CYS A 19 11.366 1.476 9.666 1.00 1.00 S ATOM 0 H CYS A 19 11.586 4.266 10.304 1.00 1.00 H new ATOM 0 HA CYS A 19 11.409 3.172 13.040 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.517 1.281 11.894 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.864 2.688 11.079 1.00 1.00 H new ATOM 265 N PRO A 20 13.446 1.593 13.107 1.00 1.00 N ATOM 266 CA PRO A 20 14.702 0.787 13.187 1.00 1.00 C ATOM 267 C PRO A 20 14.785 -0.134 11.971 1.00 1.00 C ATOM 268 O PRO A 20 15.607 0.039 11.093 1.00 1.00 O ATOM 269 CB PRO A 20 14.589 0.069 14.548 1.00 1.00 C ATOM 270 CG PRO A 20 13.057 0.014 14.805 1.00 1.00 C ATOM 271 CD PRO A 20 12.582 1.384 14.307 1.00 1.00 C ATOM 0 HA PRO A 20 15.630 1.358 13.152 1.00 1.00 H new ATOM 0 HB2 PRO A 20 15.026 -0.929 14.512 1.00 1.00 H new ATOM 0 HB3 PRO A 20 15.108 0.616 15.335 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.584 -0.802 14.258 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.829 -0.135 15.860 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.522 1.381 14.052 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.727 2.163 15.055 1.00 1.00 H new ATOM 279 N ASN A 21 13.919 -1.113 11.975 1.00 1.00 N ATOM 280 CA ASN A 21 13.841 -2.115 10.889 1.00 1.00 C ATOM 281 C ASN A 21 12.362 -2.184 10.483 1.00 1.00 C ATOM 282 O ASN A 21 11.497 -1.828 11.259 1.00 1.00 O ATOM 283 CB ASN A 21 14.354 -3.467 11.427 1.00 1.00 C ATOM 284 CG ASN A 21 14.394 -4.505 10.294 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.550 -4.850 9.795 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 13.381 -5.007 9.851 1.00 1.00 N flip ATOM 0 H ASN A 21 13.238 -1.258 12.721 1.00 1.00 H new ATOM 0 HA ASN A 21 14.452 -1.857 10.024 1.00 1.00 H new ATOM 0 HB2 ASN A 21 15.350 -3.344 11.853 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.705 -3.818 12.229 1.00 1.00 H new ATOM 0 HD21 ASN A 21 12.472 -4.745 10.233 1.00 1.00 H new ATOM 0 HD22 ASN A 21 13.439 -5.691 9.096 1.00 1.00 H new ATOM 293 N ALA A 22 12.115 -2.639 9.282 1.00 1.00 N ATOM 294 CA ALA A 22 10.714 -2.751 8.773 1.00 1.00 C ATOM 295 C ALA A 22 10.393 -4.170 8.286 1.00 1.00 C ATOM 296 O ALA A 22 11.272 -4.983 8.083 1.00 1.00 O ATOM 297 CB ALA A 22 10.544 -1.754 7.625 1.00 1.00 C ATOM 0 H ALA A 22 12.833 -2.942 8.624 1.00 1.00 H new ATOM 0 HA ALA A 22 10.024 -2.529 9.587 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.528 -1.817 7.236 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.731 -0.744 7.990 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.252 -1.990 6.830 1.00 1.00 H new ATOM 303 N LYS A 23 9.117 -4.405 8.119 1.00 1.00 N ATOM 304 CA LYS A 23 8.599 -5.726 7.642 1.00 1.00 C ATOM 305 C LYS A 23 7.949 -5.378 6.301 1.00 1.00 C ATOM 306 O LYS A 23 6.926 -4.729 6.263 1.00 1.00 O ATOM 307 CB LYS A 23 7.592 -6.240 8.697 1.00 1.00 C ATOM 308 CG LYS A 23 6.715 -7.437 8.217 1.00 1.00 C ATOM 309 CD LYS A 23 7.520 -8.731 7.900 1.00 1.00 C ATOM 310 CE LYS A 23 8.120 -8.720 6.479 1.00 1.00 C ATOM 311 NZ LYS A 23 8.719 -10.050 6.175 1.00 1.00 N ATOM 0 H LYS A 23 8.389 -3.714 8.299 1.00 1.00 H new ATOM 0 HA LYS A 23 9.340 -6.515 7.516 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.141 -6.542 9.589 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.937 -5.419 8.988 1.00 1.00 H new ATOM 0 HG2 LYS A 23 5.975 -7.662 8.985 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.166 -7.136 7.325 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.323 -8.844 8.629 1.00 1.00 H new ATOM 0 HD3 LYS A 23 6.867 -9.597 8.009 1.00 1.00 H new ATOM 0 HE2 LYS A 23 7.346 -8.484 5.749 1.00 1.00 H new ATOM 0 HE3 LYS A 23 8.880 -7.942 6.401 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 9.122 -10.038 5.216 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 9.470 -10.258 6.864 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 7.984 -10.783 6.232 1.00 1.00 H new ATOM 325 N CYS A 24 8.555 -5.822 5.230 1.00 1.00 N ATOM 326 CA CYS A 24 8.003 -5.524 3.870 1.00 1.00 C ATOM 327 C CYS A 24 7.257 -6.626 3.105 1.00 1.00 C ATOM 328 O CYS A 24 7.567 -7.796 3.224 1.00 1.00 O ATOM 329 CB CYS A 24 9.158 -5.060 3.002 1.00 1.00 C ATOM 330 SG CYS A 24 8.788 -5.100 1.237 1.00 1.00 S ATOM 0 H CYS A 24 9.409 -6.379 5.236 1.00 1.00 H new ATOM 0 HA CYS A 24 7.225 -4.786 4.066 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.431 -4.043 3.286 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.026 -5.689 3.198 1.00 1.00 H new ATOM 335 N ILE A 25 6.288 -6.168 2.336 1.00 1.00 N ATOM 336 CA ILE A 25 5.432 -7.042 1.495 1.00 1.00 C ATOM 337 C ILE A 25 5.460 -6.463 0.040 1.00 1.00 C ATOM 338 O ILE A 25 5.592 -5.265 -0.170 1.00 1.00 O ATOM 339 CB ILE A 25 3.970 -7.039 2.043 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.878 -6.919 3.611 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.271 -8.330 1.585 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.439 -8.141 4.370 1.00 1.00 C ATOM 0 H ILE A 25 6.056 -5.177 2.263 1.00 1.00 H new ATOM 0 HA ILE A 25 5.798 -8.069 1.507 1.00 1.00 H new ATOM 0 HB ILE A 25 3.479 -6.152 1.641 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.419 -6.028 3.929 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.835 -6.777 3.893 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.248 -8.343 1.960 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.258 -8.370 0.496 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.811 -9.194 1.974 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.339 -7.980 5.443 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.883 -9.034 4.083 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.492 -8.273 4.120 1.00 1.00 H new ATOM 354 N ASN A 26 5.298 -7.355 -0.897 1.00 1.00 N ATOM 355 CA ASN A 26 5.308 -6.959 -2.347 1.00 1.00 C ATOM 356 C ASN A 26 4.085 -6.142 -2.775 1.00 1.00 C ATOM 357 O ASN A 26 3.918 -5.817 -3.934 1.00 1.00 O ATOM 358 CB ASN A 26 5.407 -8.251 -3.188 1.00 1.00 C ATOM 359 CG ASN A 26 6.726 -9.000 -2.909 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.618 -8.499 -2.093 1.00 1.00 O flip ATOM 361 ND2 ASN A 26 6.958 -10.066 -3.443 1.00 1.00 N flip ATOM 0 H ASN A 26 5.158 -8.351 -0.726 1.00 1.00 H new ATOM 0 HA ASN A 26 6.164 -6.304 -2.510 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.562 -8.901 -2.961 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.344 -8.004 -4.248 1.00 1.00 H new ATOM 0 HD21 ASN A 26 6.277 -10.475 -4.083 1.00 1.00 H new ATOM 0 HD22 ASN A 26 7.834 -10.552 -3.252 1.00 1.00 H new ATOM 368 N LYS A 27 3.267 -5.850 -1.805 1.00 1.00 N ATOM 369 CA LYS A 27 2.033 -5.067 -1.956 1.00 1.00 C ATOM 370 C LYS A 27 2.183 -3.751 -1.182 1.00 1.00 C ATOM 371 O LYS A 27 1.740 -2.717 -1.643 1.00 1.00 O ATOM 372 CB LYS A 27 0.897 -5.910 -1.403 1.00 1.00 C ATOM 373 CG LYS A 27 0.196 -6.686 -2.528 1.00 1.00 C ATOM 374 CD LYS A 27 1.057 -7.670 -3.370 1.00 1.00 C ATOM 375 CE LYS A 27 1.387 -8.974 -2.617 1.00 1.00 C ATOM 376 NZ LYS A 27 2.310 -8.721 -1.483 1.00 1.00 N ATOM 0 H LYS A 27 3.430 -6.153 -0.845 1.00 1.00 H new ATOM 0 HA LYS A 27 1.829 -4.820 -2.998 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.284 -6.608 -0.660 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.177 -5.269 -0.894 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.624 -7.252 -2.085 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.248 -5.961 -3.210 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.526 -7.912 -4.291 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.986 -7.177 -3.658 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.467 -9.426 -2.246 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.839 -9.689 -3.304 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 2.803 -9.602 -1.233 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 3.008 -8.000 -1.757 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.768 -8.383 -0.663 1.00 1.00 H new ATOM 390 N SER A 28 2.814 -3.851 -0.032 1.00 1.00 N ATOM 391 CA SER A 28 3.052 -2.677 0.864 1.00 1.00 C ATOM 392 C SER A 28 4.006 -3.082 1.976 1.00 1.00 C ATOM 393 O SER A 28 4.356 -4.233 2.111 1.00 1.00 O ATOM 394 CB SER A 28 1.729 -2.204 1.524 1.00 1.00 C ATOM 395 OG SER A 28 0.957 -1.613 0.492 1.00 1.00 O ATOM 0 H SER A 28 3.185 -4.729 0.331 1.00 1.00 H new ATOM 0 HA SER A 28 3.467 -1.870 0.261 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.198 -3.043 1.975 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.927 -1.487 2.321 1.00 1.00 H new ATOM 0 HG SER A 28 1.391 -1.770 -0.372 1.00 1.00 H new ATOM 401 N CYS A 29 4.410 -2.108 2.746 1.00 1.00 N ATOM 402 CA CYS A 29 5.326 -2.376 3.870 1.00 1.00 C ATOM 403 C CYS A 29 4.624 -2.120 5.203 1.00 1.00 C ATOM 404 O CYS A 29 3.542 -1.570 5.268 1.00 1.00 O ATOM 405 CB CYS A 29 6.537 -1.491 3.773 1.00 1.00 C ATOM 406 SG CYS A 29 7.722 -1.639 5.140 1.00 1.00 S ATOM 0 H CYS A 29 4.137 -1.131 2.636 1.00 1.00 H new ATOM 0 HA CYS A 29 5.632 -3.421 3.819 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.055 -1.714 2.840 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.205 -0.455 3.713 1.00 1.00 H new ATOM 411 N LYS A 30 5.312 -2.553 6.221 1.00 1.00 N ATOM 412 CA LYS A 30 4.858 -2.431 7.636 1.00 1.00 C ATOM 413 C LYS A 30 6.013 -1.741 8.373 1.00 1.00 C ATOM 414 O LYS A 30 7.147 -2.182 8.306 1.00 1.00 O ATOM 415 CB LYS A 30 4.581 -3.865 8.149 1.00 1.00 C ATOM 416 CG LYS A 30 4.209 -3.988 9.651 1.00 1.00 C ATOM 417 CD LYS A 30 2.815 -3.389 9.993 1.00 1.00 C ATOM 418 CE LYS A 30 2.905 -1.901 10.353 1.00 1.00 C ATOM 419 NZ LYS A 30 1.553 -1.384 10.705 1.00 1.00 N ATOM 0 H LYS A 30 6.218 -3.011 6.123 1.00 1.00 H new ATOM 0 HA LYS A 30 3.946 -1.851 7.778 1.00 1.00 H new ATOM 0 HB2 LYS A 30 3.770 -4.291 7.558 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.466 -4.474 7.963 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.224 -5.040 9.937 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.969 -3.485 10.248 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.146 -3.517 9.142 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.378 -3.939 10.827 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.587 -1.761 11.191 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.312 -1.338 9.513 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.620 -0.375 10.948 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 0.914 -1.503 9.893 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.180 -1.913 11.520 1.00 1.00 H new ATOM 433 N CYS A 31 5.671 -0.679 9.056 1.00 1.00 N ATOM 434 CA CYS A 31 6.669 0.105 9.832 1.00 1.00 C ATOM 435 C CYS A 31 6.673 -0.267 11.309 1.00 1.00 C ATOM 436 O CYS A 31 5.750 -0.889 11.797 1.00 1.00 O ATOM 437 CB CYS A 31 6.317 1.601 9.709 1.00 1.00 C ATOM 438 SG CYS A 31 6.856 2.653 11.080 1.00 1.00 S ATOM 0 H CYS A 31 4.719 -0.317 9.107 1.00 1.00 H new ATOM 0 HA CYS A 31 7.657 -0.114 9.426 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.756 1.984 8.788 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.236 1.693 9.609 1.00 1.00 H new ATOM 443 N TYR A 32 7.733 0.110 11.970 1.00 1.00 N ATOM 444 CA TYR A 32 7.915 -0.147 13.398 1.00 1.00 C ATOM 445 C TYR A 32 7.830 1.191 14.054 1.00 1.00 C ATOM 446 O TYR A 32 6.804 1.517 14.621 1.00 1.00 O ATOM 447 CB TYR A 32 9.264 -0.845 13.464 1.00 1.00 C ATOM 448 CG TYR A 32 9.108 -2.222 14.116 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.356 -3.186 13.469 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.696 -2.530 15.325 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.189 -4.435 14.017 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.528 -3.785 15.876 1.00 1.00 C ATOM 453 CZ TYR A 32 8.774 -4.744 15.226 1.00 1.00 C ATOM 454 OH TYR A 32 8.608 -5.998 15.777 1.00 1.00 O ATOM 0 H TYR A 32 8.511 0.611 11.540 1.00 1.00 H new ATOM 0 HA TYR A 32 7.187 -0.779 13.907 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.677 -0.953 12.461 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.968 -0.240 14.035 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.894 -2.954 12.521 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.288 -1.789 15.841 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.598 -5.176 13.499 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.990 -4.019 16.824 1.00 1.00 H new ATOM 0 HH TYR A 32 9.088 -6.047 16.630 1.00 1.00 H new ATOM 464 N GLY A 33 8.906 1.915 13.957 1.00 1.00 N ATOM 465 CA GLY A 33 9.046 3.261 14.505 1.00 1.00 C ATOM 466 C GLY A 33 7.734 3.957 14.883 1.00 1.00 C ATOM 467 O GLY A 33 7.401 4.124 16.041 1.00 1.00 O ATOM 0 H GLY A 33 9.747 1.587 13.481 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.679 3.210 15.391 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.568 3.879 13.775 1.00 1.00 H new ATOM 471 N CYS A 34 7.063 4.328 13.817 1.00 1.00 N ATOM 472 CA CYS A 34 5.735 5.025 13.812 1.00 1.00 C ATOM 473 C CYS A 34 4.952 4.946 15.131 1.00 1.00 C ATOM 474 O CYS A 34 4.643 5.941 15.756 1.00 1.00 O ATOM 475 CB CYS A 34 4.942 4.405 12.639 1.00 1.00 C ATOM 476 SG CYS A 34 5.282 2.650 12.350 1.00 1.00 S ATOM 0 H CYS A 34 7.416 4.159 12.875 1.00 1.00 H new ATOM 0 HA CYS A 34 5.895 6.096 13.691 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.876 4.529 12.831 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.169 4.961 11.729 1.00 1.00 H new HETATM 481 N NH2 A 35 4.614 3.771 15.588 1.00 1.00 N TER 484 NH2 A 35