USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 361 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 Set 1.1: A 21 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 164:sc= 0 (180deg=-0.291) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -115:sc= -0.698 (180deg=-2.12!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0288 X(o=-0.029,f=0) USER MOD Single : A 17 THR OG1 : rot 12:sc= 1.05 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.041) USER MOD Single : A 19 THR OG1 : rot 14:sc= 0.473! USER MOD Single : A 23 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.035) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.582 1.668 10.401 1.00 0.00 N ATOM 2 CA ARG A 1 -7.644 1.295 9.310 1.00 0.00 C ATOM 3 C ARG A 1 -8.289 1.481 7.940 1.00 0.00 C ATOM 4 O ARG A 1 -8.651 0.510 7.275 1.00 0.00 O ATOM 5 CB ARG A 1 -7.226 -0.164 9.505 1.00 0.00 C ATOM 6 CG ARG A 1 -8.394 -1.101 9.769 1.00 0.00 C ATOM 7 CD ARG A 1 -8.125 -2.494 9.222 1.00 0.00 C ATOM 8 NE ARG A 1 -8.783 -2.714 7.936 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.728 -3.860 7.262 1.00 0.00 C ATOM 10 NH1 ARG A 1 -8.047 -4.891 7.746 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.355 -3.975 6.099 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.234 1.286 11.304 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.646 2.704 10.465 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.524 1.275 10.199 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.770 1.945 9.351 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.693 -0.502 8.617 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.527 -0.225 10.339 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.580 -1.160 10.841 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.297 -0.697 9.311 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.050 -2.638 9.109 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.472 -3.238 9.939 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.316 -1.944 7.531 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.562 -4.808 8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.009 -5.767 7.225 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.879 -3.185 5.722 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.313 -4.853 5.582 1.00 0.00 H new ATOM 27 N GLN A 2 -8.430 2.736 7.524 1.00 0.00 N ATOM 28 CA GLN A 2 -9.031 3.050 6.233 1.00 0.00 C ATOM 29 C GLN A 2 -8.884 4.536 5.912 1.00 0.00 C ATOM 30 O GLN A 2 -9.773 5.334 6.208 1.00 0.00 O ATOM 31 CB GLN A 2 -10.511 2.659 6.227 1.00 0.00 C ATOM 32 CG GLN A 2 -10.767 1.258 5.695 1.00 0.00 C ATOM 33 CD GLN A 2 -12.065 1.158 4.918 1.00 0.00 C ATOM 34 OE1 GLN A 2 -13.120 1.578 5.393 1.00 0.00 O ATOM 35 NE2 GLN A 2 -11.993 0.599 3.716 1.00 0.00 N ATOM 0 H GLN A 2 -8.136 3.551 8.062 1.00 0.00 H new ATOM 0 HA GLN A 2 -8.508 2.477 5.467 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -10.901 2.730 7.242 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.065 3.376 5.621 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.939 0.961 5.052 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.792 0.556 6.528 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.097 0.265 3.362 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.834 0.504 3.147 1.00 0.00 H new ATOM 44 N PRO A 3 -7.767 4.922 5.274 1.00 0.00 N ATOM 45 CA PRO A 3 -7.503 6.293 4.878 1.00 0.00 C ATOM 46 C PRO A 3 -8.033 6.541 3.481 1.00 0.00 C ATOM 47 O PRO A 3 -8.217 5.585 2.732 1.00 0.00 O ATOM 48 CB PRO A 3 -5.970 6.372 4.901 1.00 0.00 C ATOM 49 CG PRO A 3 -5.474 4.950 4.921 1.00 0.00 C ATOM 50 CD PRO A 3 -6.681 4.049 4.826 1.00 0.00 C ATOM 0 HA PRO A 3 -7.977 7.034 5.522 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.595 6.902 4.026 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.622 6.918 5.778 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.794 4.769 4.089 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.917 4.751 5.837 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.841 3.692 3.809 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.581 3.169 5.461 1.00 0.00 H new ATOM 58 N ARG A 4 -8.264 7.801 3.106 1.00 0.00 N ATOM 59 CA ARG A 4 -8.756 8.081 1.759 1.00 0.00 C ATOM 60 C ARG A 4 -7.911 7.294 0.761 1.00 0.00 C ATOM 61 O ARG A 4 -6.778 7.671 0.461 1.00 0.00 O ATOM 62 CB ARG A 4 -8.677 9.579 1.457 1.00 0.00 C ATOM 63 CG ARG A 4 -9.445 10.440 2.445 1.00 0.00 C ATOM 64 CD ARG A 4 -8.781 11.794 2.638 1.00 0.00 C ATOM 65 NE ARG A 4 -9.250 12.778 1.665 1.00 0.00 N ATOM 66 CZ ARG A 4 -8.957 14.075 1.721 1.00 0.00 C ATOM 67 NH1 ARG A 4 -8.198 14.549 2.702 1.00 0.00 N ATOM 68 NH2 ARG A 4 -9.425 14.901 0.795 1.00 0.00 N ATOM 0 H ARG A 4 -8.123 8.620 3.697 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.801 7.780 1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.631 9.886 1.456 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.063 9.760 0.454 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.466 10.582 2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.510 9.926 3.404 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.983 12.156 3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.700 11.684 2.550 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.837 12.451 0.897 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.836 13.918 3.417 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.976 15.544 2.740 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.009 14.542 0.040 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.201 15.895 0.838 1.00 0.00 H new ATOM 82 N PRO A 5 -8.441 6.168 0.257 1.00 0.00 N ATOM 83 CA PRO A 5 -7.726 5.311 -0.676 1.00 0.00 C ATOM 84 C PRO A 5 -7.941 5.709 -2.133 1.00 0.00 C ATOM 85 O PRO A 5 -8.923 5.307 -2.757 1.00 0.00 O ATOM 86 CB PRO A 5 -8.323 3.948 -0.344 1.00 0.00 C ATOM 87 CG PRO A 5 -9.756 4.245 -0.064 1.00 0.00 C ATOM 88 CD PRO A 5 -9.782 5.620 0.564 1.00 0.00 C ATOM 0 HA PRO A 5 -6.642 5.358 -0.574 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.214 3.251 -1.175 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.833 3.496 0.518 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.345 4.224 -0.981 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.185 3.501 0.608 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.574 6.239 0.142 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.957 5.567 1.639 1.00 0.00 H new ATOM 96 N ALA A 6 -7.018 6.501 -2.667 1.00 0.00 N ATOM 97 CA ALA A 6 -7.106 6.956 -4.050 1.00 0.00 C ATOM 98 C ALA A 6 -6.432 5.960 -4.993 1.00 0.00 C ATOM 99 O ALA A 6 -6.367 4.767 -4.696 1.00 0.00 O ATOM 100 CB ALA A 6 -6.485 8.340 -4.183 1.00 0.00 C ATOM 0 H ALA A 6 -6.199 6.842 -2.163 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.157 7.019 -4.332 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.555 8.672 -5.219 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.018 9.041 -3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.437 8.299 -3.885 1.00 0.00 H new ATOM 106 N LYS A 7 -5.926 6.444 -6.128 1.00 0.00 N ATOM 107 CA LYS A 7 -5.260 5.570 -7.085 1.00 0.00 C ATOM 108 C LYS A 7 -3.752 5.647 -6.911 1.00 0.00 C ATOM 109 O LYS A 7 -3.172 6.730 -6.902 1.00 0.00 O ATOM 110 CB LYS A 7 -5.636 5.951 -8.520 1.00 0.00 C ATOM 111 CG LYS A 7 -4.938 5.107 -9.587 1.00 0.00 C ATOM 112 CD LYS A 7 -3.516 5.590 -9.877 1.00 0.00 C ATOM 113 CE LYS A 7 -3.453 7.091 -10.121 1.00 0.00 C ATOM 114 NZ LYS A 7 -2.595 7.427 -11.291 1.00 0.00 N ATOM 0 H LYS A 7 -5.965 7.426 -6.402 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.589 4.548 -6.897 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.715 5.853 -8.641 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.391 7.001 -8.683 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.906 4.068 -9.260 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.522 5.134 -10.507 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.870 5.333 -9.038 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.128 5.066 -10.750 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.460 7.475 -10.287 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.065 7.588 -9.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.578 8.458 -11.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.628 7.084 -11.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.979 6.974 -12.145 1.00 0.00 H new ATOM 128 N TYR A 8 -3.130 4.483 -6.781 1.00 0.00 N ATOM 129 CA TYR A 8 -1.689 4.385 -6.610 1.00 0.00 C ATOM 130 C TYR A 8 -1.187 3.055 -7.147 1.00 0.00 C ATOM 131 O TYR A 8 -1.975 2.154 -7.432 1.00 0.00 O ATOM 132 CB TYR A 8 -1.310 4.541 -5.136 1.00 0.00 C ATOM 133 CG TYR A 8 -1.423 5.964 -4.634 1.00 0.00 C ATOM 134 CD1 TYR A 8 -1.029 7.032 -5.428 1.00 0.00 C ATOM 135 CD2 TYR A 8 -1.931 6.239 -3.370 1.00 0.00 C ATOM 136 CE1 TYR A 8 -1.136 8.333 -4.981 1.00 0.00 C ATOM 137 CE2 TYR A 8 -2.041 7.539 -2.914 1.00 0.00 C ATOM 138 CZ TYR A 8 -1.642 8.582 -3.723 1.00 0.00 C ATOM 139 OH TYR A 8 -1.751 9.878 -3.273 1.00 0.00 O ATOM 0 H TYR A 8 -3.610 3.583 -6.791 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.218 5.191 -7.172 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.952 3.899 -4.533 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.287 4.193 -4.993 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.631 6.841 -6.414 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.245 5.424 -2.734 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.825 9.152 -5.613 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.437 7.737 -1.929 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.127 9.880 -2.368 1.00 0.00 H new ATOM 149 N LYS A 9 0.122 2.928 -7.284 1.00 0.00 N ATOM 150 CA LYS A 9 0.704 1.695 -7.782 1.00 0.00 C ATOM 151 C LYS A 9 1.610 1.076 -6.723 1.00 0.00 C ATOM 152 O LYS A 9 2.519 1.723 -6.202 1.00 0.00 O ATOM 153 CB LYS A 9 1.469 1.957 -9.079 1.00 0.00 C ATOM 154 CG LYS A 9 2.290 0.770 -9.559 1.00 0.00 C ATOM 155 CD LYS A 9 1.863 0.316 -10.946 1.00 0.00 C ATOM 156 CE LYS A 9 0.406 -0.117 -10.967 1.00 0.00 C ATOM 157 NZ LYS A 9 -0.484 0.950 -11.501 1.00 0.00 N ATOM 0 H LYS A 9 0.797 3.659 -7.059 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.095 0.987 -8.000 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.759 2.235 -9.858 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.132 2.810 -8.933 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.346 1.040 -9.573 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.181 -0.056 -8.856 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.013 1.128 -11.658 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.494 -0.512 -11.269 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.303 -1.014 -11.577 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.091 -0.380 -9.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.127 1.273 -10.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.093 1.750 -11.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.040 0.573 -12.295 1.00 0.00 H new ATOM 171 N PHE A 10 1.327 -0.178 -6.401 1.00 0.00 N ATOM 172 CA PHE A 10 2.074 -0.914 -5.390 1.00 0.00 C ATOM 173 C PHE A 10 1.915 -2.410 -5.623 1.00 0.00 C ATOM 174 O PHE A 10 1.132 -2.821 -6.470 1.00 0.00 O ATOM 175 CB PHE A 10 1.565 -0.543 -3.988 1.00 0.00 C ATOM 176 CG PHE A 10 0.596 -1.541 -3.406 1.00 0.00 C ATOM 177 CD1 PHE A 10 -0.454 -2.033 -4.167 1.00 0.00 C ATOM 178 CD2 PHE A 10 0.747 -1.998 -2.110 1.00 0.00 C ATOM 179 CE1 PHE A 10 -1.333 -2.960 -3.644 1.00 0.00 C ATOM 180 CE2 PHE A 10 -0.128 -2.928 -1.581 1.00 0.00 C ATOM 181 CZ PHE A 10 -1.169 -3.408 -2.351 1.00 0.00 C ATOM 0 H PHE A 10 0.574 -0.714 -6.832 1.00 0.00 H new ATOM 0 HA PHE A 10 3.129 -0.651 -5.462 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.418 -0.445 -3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.082 0.433 -4.034 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.586 -1.687 -5.181 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.559 -1.624 -1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.148 -3.333 -4.247 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.002 -3.278 -0.568 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.855 -4.134 -1.940 1.00 0.00 H new ATOM 191 N THR A 11 2.634 -3.220 -4.859 1.00 0.00 N ATOM 192 CA THR A 11 2.525 -4.667 -4.993 1.00 0.00 C ATOM 193 C THR A 11 1.843 -5.271 -3.765 1.00 0.00 C ATOM 194 O THR A 11 2.411 -5.289 -2.673 1.00 0.00 O ATOM 195 CB THR A 11 3.908 -5.291 -5.184 1.00 0.00 C ATOM 196 OG1 THR A 11 4.821 -4.338 -5.700 1.00 0.00 O ATOM 197 CG2 THR A 11 3.905 -6.479 -6.122 1.00 0.00 C ATOM 0 H THR A 11 3.293 -2.905 -4.147 1.00 0.00 H new ATOM 0 HA THR A 11 1.917 -4.884 -5.871 1.00 0.00 H new ATOM 0 HB THR A 11 4.210 -5.632 -4.194 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.700 -4.756 -5.814 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.917 -6.873 -6.213 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.248 -7.253 -5.726 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.548 -6.167 -7.103 1.00 0.00 H new ATOM 205 N ASP A 12 0.624 -5.774 -3.956 1.00 0.00 N ATOM 206 CA ASP A 12 -0.136 -6.390 -2.871 1.00 0.00 C ATOM 207 C ASP A 12 0.646 -7.552 -2.268 1.00 0.00 C ATOM 208 O ASP A 12 1.684 -7.950 -2.797 1.00 0.00 O ATOM 209 CB ASP A 12 -1.485 -6.890 -3.391 1.00 0.00 C ATOM 210 CG ASP A 12 -2.532 -6.973 -2.297 1.00 0.00 C ATOM 211 OD1 ASP A 12 -2.406 -6.234 -1.298 1.00 0.00 O ATOM 212 OD2 ASP A 12 -3.478 -7.776 -2.440 1.00 0.00 O ATOM 0 H ASP A 12 0.141 -5.766 -4.855 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.306 -5.640 -2.099 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.838 -6.223 -4.178 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.355 -7.874 -3.842 1.00 0.00 H new ATOM 217 N VAL A 13 0.142 -8.098 -1.169 1.00 0.00 N ATOM 218 CA VAL A 13 0.800 -9.221 -0.512 1.00 0.00 C ATOM 219 C VAL A 13 0.724 -10.485 -1.364 1.00 0.00 C ATOM 220 O VAL A 13 1.383 -11.483 -1.074 1.00 0.00 O ATOM 221 CB VAL A 13 0.182 -9.511 0.866 1.00 0.00 C ATOM 222 CG1 VAL A 13 -1.301 -9.813 0.707 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.911 -10.668 1.540 1.00 0.00 C ATOM 0 H VAL A 13 -0.716 -7.784 -0.715 1.00 0.00 H new ATOM 0 HA VAL A 13 1.844 -8.936 -0.382 1.00 0.00 H new ATOM 0 HB VAL A 13 0.290 -8.633 1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.737 -10.018 1.685 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.801 -8.954 0.259 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.428 -10.683 0.063 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.463 -10.862 2.514 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.830 -11.560 0.919 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.962 -10.410 1.669 1.00 0.00 H new ATOM 233 N ASN A 14 -0.096 -10.441 -2.405 1.00 0.00 N ATOM 234 CA ASN A 14 -0.275 -11.582 -3.286 1.00 0.00 C ATOM 235 C ASN A 14 0.546 -11.451 -4.568 1.00 0.00 C ATOM 236 O ASN A 14 0.607 -12.383 -5.370 1.00 0.00 O ATOM 237 CB ASN A 14 -1.754 -11.720 -3.616 1.00 0.00 C ATOM 238 CG ASN A 14 -2.222 -13.161 -3.597 1.00 0.00 C ATOM 239 OD1 ASN A 14 -2.615 -13.713 -4.625 1.00 0.00 O ATOM 240 ND2 ASN A 14 -2.184 -13.780 -2.422 1.00 0.00 N ATOM 0 H ASN A 14 -0.649 -9.623 -2.659 1.00 0.00 H new ATOM 0 HA ASN A 14 0.081 -12.475 -2.772 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.338 -11.142 -2.899 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.944 -11.293 -4.600 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.488 -14.751 -2.347 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.851 -13.284 -1.595 1.00 0.00 H new ATOM 247 N GLY A 15 1.182 -10.297 -4.759 1.00 0.00 N ATOM 248 CA GLY A 15 1.991 -10.088 -5.947 1.00 0.00 C ATOM 249 C GLY A 15 1.357 -9.129 -6.939 1.00 0.00 C ATOM 250 O GLY A 15 2.051 -8.544 -7.770 1.00 0.00 O ATOM 0 H GLY A 15 1.151 -9.507 -4.115 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.967 -9.703 -5.651 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.162 -11.047 -6.436 1.00 0.00 H new ATOM 254 N GLU A 16 0.040 -8.960 -6.856 1.00 0.00 N ATOM 255 CA GLU A 16 -0.667 -8.058 -7.759 1.00 0.00 C ATOM 256 C GLU A 16 -0.251 -6.615 -7.499 1.00 0.00 C ATOM 257 O GLU A 16 0.290 -6.303 -6.440 1.00 0.00 O ATOM 258 CB GLU A 16 -2.180 -8.208 -7.588 1.00 0.00 C ATOM 259 CG GLU A 16 -2.678 -7.811 -6.208 1.00 0.00 C ATOM 260 CD GLU A 16 -4.190 -7.843 -6.102 1.00 0.00 C ATOM 261 OE1 GLU A 16 -4.826 -8.564 -6.901 1.00 0.00 O ATOM 262 OE2 GLU A 16 -4.739 -7.149 -5.221 1.00 0.00 O ATOM 0 H GLU A 16 -0.556 -9.433 -6.177 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.404 -8.320 -8.784 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.684 -7.597 -8.337 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.458 -9.244 -7.782 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.251 -8.484 -5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.322 -6.808 -5.972 1.00 0.00 H new ATOM 269 N THR A 17 -0.495 -5.735 -8.467 1.00 0.00 N ATOM 270 CA THR A 17 -0.126 -4.331 -8.315 1.00 0.00 C ATOM 271 C THR A 17 -1.276 -3.399 -8.684 1.00 0.00 C ATOM 272 O THR A 17 -1.585 -3.214 -9.861 1.00 0.00 O ATOM 273 CB THR A 17 1.106 -4.008 -9.165 1.00 0.00 C ATOM 274 OG1 THR A 17 1.579 -2.702 -8.888 1.00 0.00 O ATOM 275 CG2 THR A 17 0.851 -4.095 -10.655 1.00 0.00 C ATOM 0 H THR A 17 -0.941 -5.966 -9.355 1.00 0.00 H new ATOM 0 HA THR A 17 0.110 -4.168 -7.263 1.00 0.00 H new ATOM 0 HB THR A 17 1.844 -4.763 -8.895 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.140 -2.359 -8.082 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.766 -3.854 -11.195 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.534 -5.106 -10.911 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.069 -3.388 -10.932 1.00 0.00 H new ATOM 283 N LYS A 18 -1.908 -2.813 -7.669 1.00 0.00 N ATOM 284 CA LYS A 18 -3.025 -1.899 -7.891 1.00 0.00 C ATOM 285 C LYS A 18 -2.995 -0.726 -6.913 1.00 0.00 C ATOM 286 O LYS A 18 -1.988 -0.473 -6.254 1.00 0.00 O ATOM 287 CB LYS A 18 -4.351 -2.648 -7.759 1.00 0.00 C ATOM 288 CG LYS A 18 -5.191 -2.602 -9.026 1.00 0.00 C ATOM 289 CD LYS A 18 -4.521 -3.347 -10.174 1.00 0.00 C ATOM 290 CE LYS A 18 -4.083 -4.748 -9.765 1.00 0.00 C ATOM 291 NZ LYS A 18 -5.224 -5.562 -9.264 1.00 0.00 N ATOM 0 H LYS A 18 -1.666 -2.954 -6.688 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.930 -1.499 -8.901 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.150 -3.688 -7.501 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.923 -2.220 -6.935 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.170 -3.040 -8.830 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.358 -1.564 -9.314 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.211 -3.414 -11.015 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.654 -2.782 -10.517 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.627 -5.249 -10.618 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.319 -4.678 -8.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.919 -6.549 -9.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.547 -5.183 -8.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.005 -5.525 -9.950 1.00 0.00 H new ATOM 305 N THR A 19 -4.120 -0.023 -6.820 1.00 0.00 N ATOM 306 CA THR A 19 -4.252 1.115 -5.918 1.00 0.00 C ATOM 307 C THR A 19 -4.505 0.622 -4.525 1.00 0.00 C ATOM 308 O THR A 19 -5.472 -0.096 -4.272 1.00 0.00 O ATOM 309 CB THR A 19 -5.385 2.008 -6.373 1.00 0.00 C ATOM 310 OG1 THR A 19 -6.637 1.522 -5.919 1.00 0.00 O ATOM 311 CG2 THR A 19 -5.431 2.089 -7.865 1.00 0.00 C ATOM 0 H THR A 19 -4.959 -0.224 -7.363 1.00 0.00 H new ATOM 0 HA THR A 19 -3.329 1.694 -5.929 1.00 0.00 H new ATOM 0 HB THR A 19 -5.200 2.995 -5.950 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.493 0.837 -5.233 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.253 2.736 -8.169 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.491 2.498 -8.236 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.582 1.092 -8.279 1.00 0.00 H new ATOM 319 N TRP A 20 -3.604 0.957 -3.634 1.00 0.00 N ATOM 320 CA TRP A 20 -3.716 0.482 -2.288 1.00 0.00 C ATOM 321 C TRP A 20 -3.061 1.427 -1.285 1.00 0.00 C ATOM 322 O TRP A 20 -1.986 1.968 -1.531 1.00 0.00 O ATOM 323 CB TRP A 20 -3.083 -0.895 -2.283 1.00 0.00 C ATOM 324 CG TRP A 20 -2.925 -1.504 -0.929 1.00 0.00 C ATOM 325 CD1 TRP A 20 -3.683 -2.488 -0.363 1.00 0.00 C ATOM 326 CD2 TRP A 20 -1.929 -1.164 0.026 1.00 0.00 C ATOM 327 NE1 TRP A 20 -3.210 -2.776 0.896 1.00 0.00 N ATOM 328 CE2 TRP A 20 -2.135 -1.970 1.158 1.00 0.00 C ATOM 329 CE3 TRP A 20 -0.884 -0.249 0.027 1.00 0.00 C ATOM 330 CZ2 TRP A 20 -1.325 -1.884 2.285 1.00 0.00 C ATOM 331 CZ3 TRP A 20 -0.080 -0.162 1.144 1.00 0.00 C ATOM 332 CH2 TRP A 20 -0.305 -0.974 2.259 1.00 0.00 C ATOM 0 H TRP A 20 -2.795 1.551 -3.819 1.00 0.00 H new ATOM 0 HA TRP A 20 -4.758 0.434 -1.973 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -3.689 -1.561 -2.897 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.102 -0.831 -2.754 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.528 -2.969 -0.834 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.597 -3.475 1.530 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.705 0.382 -0.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.495 -2.512 3.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.736 0.545 1.157 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.341 -0.881 3.119 1.00 0.00 H new ATOM 343 N THR A 21 -3.719 1.609 -0.149 1.00 0.00 N ATOM 344 CA THR A 21 -3.209 2.473 0.910 1.00 0.00 C ATOM 345 C THR A 21 -3.232 1.722 2.238 1.00 0.00 C ATOM 346 O THR A 21 -2.262 1.729 2.996 1.00 0.00 O ATOM 347 CB THR A 21 -4.046 3.755 1.000 1.00 0.00 C ATOM 348 OG1 THR A 21 -3.413 4.709 1.833 1.00 0.00 O ATOM 349 CG2 THR A 21 -5.442 3.529 1.543 1.00 0.00 C ATOM 0 H THR A 21 -4.613 1.167 0.065 1.00 0.00 H new ATOM 0 HA THR A 21 -2.181 2.754 0.681 1.00 0.00 H new ATOM 0 HB THR A 21 -4.128 4.115 -0.026 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.961 5.520 1.876 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.977 4.478 1.579 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.977 2.836 0.894 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.378 3.110 2.547 1.00 0.00 H new ATOM 357 N GLY A 22 -4.355 1.062 2.490 1.00 0.00 N ATOM 358 CA GLY A 22 -4.537 0.282 3.696 1.00 0.00 C ATOM 359 C GLY A 22 -5.701 -0.679 3.538 1.00 0.00 C ATOM 360 O GLY A 22 -6.753 -0.500 4.152 1.00 0.00 O ATOM 0 H GLY A 22 -5.160 1.055 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.626 -0.274 3.917 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.718 0.946 4.541 1.00 0.00 H new ATOM 364 N GLN A 23 -5.520 -1.684 2.684 1.00 0.00 N ATOM 365 CA GLN A 23 -6.568 -2.661 2.409 1.00 0.00 C ATOM 366 C GLN A 23 -6.642 -3.724 3.504 1.00 0.00 C ATOM 367 O GLN A 23 -7.362 -3.558 4.489 1.00 0.00 O ATOM 368 CB GLN A 23 -6.334 -3.313 1.036 1.00 0.00 C ATOM 369 CG GLN A 23 -7.367 -4.370 0.678 1.00 0.00 C ATOM 370 CD GLN A 23 -8.332 -3.904 -0.395 1.00 0.00 C ATOM 371 OE1 GLN A 23 -9.549 -3.959 -0.218 1.00 0.00 O ATOM 372 NE2 GLN A 23 -7.791 -3.441 -1.516 1.00 0.00 N ATOM 0 H GLN A 23 -4.654 -1.842 2.169 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.524 -2.138 2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.340 -2.538 0.270 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.343 -3.767 1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.856 -5.270 0.336 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.928 -4.642 1.572 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.777 -3.414 -1.619 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.390 -3.113 -2.274 1.00 0.00 H new ATOM 381 N GLY A 24 -5.903 -4.815 3.332 1.00 0.00 N ATOM 382 CA GLY A 24 -5.912 -5.876 4.317 1.00 0.00 C ATOM 383 C GLY A 24 -4.514 -6.291 4.717 1.00 0.00 C ATOM 384 O GLY A 24 -3.905 -5.675 5.592 1.00 0.00 O ATOM 0 H GLY A 24 -5.299 -4.982 2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.459 -5.546 5.200 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.445 -6.738 3.916 1.00 0.00 H new ATOM 388 N ARG A 25 -3.997 -7.329 4.071 1.00 0.00 N ATOM 389 CA ARG A 25 -2.655 -7.805 4.365 1.00 0.00 C ATOM 390 C ARG A 25 -1.635 -6.726 4.059 1.00 0.00 C ATOM 391 O ARG A 25 -1.877 -5.837 3.243 1.00 0.00 O ATOM 392 CB ARG A 25 -2.321 -9.053 3.545 1.00 0.00 C ATOM 393 CG ARG A 25 -0.889 -9.545 3.730 1.00 0.00 C ATOM 394 CD ARG A 25 -0.597 -9.907 5.179 1.00 0.00 C ATOM 395 NE ARG A 25 -0.439 -11.348 5.363 1.00 0.00 N ATOM 396 CZ ARG A 25 -1.448 -12.184 5.600 1.00 0.00 C ATOM 397 NH1 ARG A 25 -2.693 -11.732 5.684 1.00 0.00 N ATOM 398 NH2 ARG A 25 -1.211 -13.480 5.754 1.00 0.00 N ATOM 0 H ARG A 25 -4.485 -7.853 3.345 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.619 -8.057 5.425 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.009 -9.853 3.821 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.488 -8.839 2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.720 -10.416 3.097 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.194 -8.772 3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.311 -9.399 5.504 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.408 -9.547 5.813 1.00 0.00 H new ATOM 0 HE ARG A 25 0.502 -11.737 5.306 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.883 -10.737 5.567 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.460 -12.380 5.866 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.257 -13.835 5.691 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.983 -14.122 5.936 1.00 0.00 H new ATOM 412 N THR A 26 -0.487 -6.824 4.700 1.00 0.00 N ATOM 413 CA THR A 26 0.582 -5.878 4.484 1.00 0.00 C ATOM 414 C THR A 26 1.728 -6.569 3.768 1.00 0.00 C ATOM 415 O THR A 26 2.624 -7.118 4.411 1.00 0.00 O ATOM 416 CB THR A 26 1.073 -5.312 5.809 1.00 0.00 C ATOM 417 OG1 THR A 26 0.141 -5.570 6.845 1.00 0.00 O ATOM 418 CG2 THR A 26 1.318 -3.819 5.769 1.00 0.00 C ATOM 0 H THR A 26 -0.273 -7.555 5.378 1.00 0.00 H new ATOM 0 HA THR A 26 0.207 -5.056 3.874 1.00 0.00 H new ATOM 0 HB THR A 26 2.022 -5.813 6.001 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.477 -5.199 7.687 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.666 -3.481 6.745 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.074 -3.594 5.016 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.391 -3.305 5.517 1.00 0.00 H new ATOM 426 N PRO A 27 1.717 -6.567 2.426 1.00 0.00 N ATOM 427 CA PRO A 27 2.758 -7.208 1.636 1.00 0.00 C ATOM 428 C PRO A 27 4.135 -7.005 2.265 1.00 0.00 C ATOM 429 O PRO A 27 4.377 -5.999 2.925 1.00 0.00 O ATOM 430 CB PRO A 27 2.660 -6.505 0.275 1.00 0.00 C ATOM 431 CG PRO A 27 1.457 -5.610 0.331 1.00 0.00 C ATOM 432 CD PRO A 27 0.693 -5.962 1.574 1.00 0.00 C ATOM 0 HA PRO A 27 2.630 -8.288 1.565 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.562 -5.927 0.073 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.562 -7.234 -0.530 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.758 -4.563 0.349 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.835 -5.747 -0.554 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.249 -5.081 2.039 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.121 -6.656 1.365 1.00 0.00 H new ATOM 440 N LYS A 28 5.017 -7.981 2.094 1.00 0.00 N ATOM 441 CA LYS A 28 6.355 -7.926 2.686 1.00 0.00 C ATOM 442 C LYS A 28 7.017 -6.553 2.526 1.00 0.00 C ATOM 443 O LYS A 28 7.391 -5.924 3.519 1.00 0.00 O ATOM 444 CB LYS A 28 7.236 -9.016 2.074 1.00 0.00 C ATOM 445 CG LYS A 28 7.026 -10.389 2.700 1.00 0.00 C ATOM 446 CD LYS A 28 5.550 -10.691 2.928 1.00 0.00 C ATOM 447 CE LYS A 28 5.356 -12.038 3.605 1.00 0.00 C ATOM 448 NZ LYS A 28 5.658 -11.977 5.062 1.00 0.00 N ATOM 0 H LYS A 28 4.833 -8.824 1.550 1.00 0.00 H new ATOM 0 HA LYS A 28 6.244 -8.097 3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.034 -9.078 1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.282 -8.731 2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.457 -11.153 2.052 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.558 -10.440 3.650 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.108 -9.907 3.542 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.024 -10.683 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.328 -12.372 3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.001 -12.778 3.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.513 -12.916 5.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.646 -11.683 5.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.026 -11.289 5.519 1.00 0.00 H new ATOM 462 N PRO A 29 7.170 -6.058 1.287 1.00 0.00 N ATOM 463 CA PRO A 29 7.789 -4.751 1.044 1.00 0.00 C ATOM 464 C PRO A 29 7.039 -3.627 1.750 1.00 0.00 C ATOM 465 O PRO A 29 7.619 -2.858 2.521 1.00 0.00 O ATOM 466 CB PRO A 29 7.709 -4.581 -0.479 1.00 0.00 C ATOM 467 CG PRO A 29 6.686 -5.569 -0.932 1.00 0.00 C ATOM 468 CD PRO A 29 6.757 -6.714 0.037 1.00 0.00 C ATOM 0 HA PRO A 29 8.808 -4.705 1.428 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.420 -3.565 -0.747 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.675 -4.772 -0.947 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.691 -5.125 -0.938 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.892 -5.905 -1.948 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.795 -7.215 0.142 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.477 -7.469 -0.281 1.00 0.00 H new ATOM 476 N ILE A 30 5.743 -3.544 1.487 1.00 0.00 N ATOM 477 CA ILE A 30 4.903 -2.524 2.095 1.00 0.00 C ATOM 478 C ILE A 30 4.863 -2.679 3.612 1.00 0.00 C ATOM 479 O ILE A 30 4.725 -1.697 4.341 1.00 0.00 O ATOM 480 CB ILE A 30 3.468 -2.586 1.546 1.00 0.00 C ATOM 481 CG1 ILE A 30 3.471 -2.374 0.028 1.00 0.00 C ATOM 482 CG2 ILE A 30 2.587 -1.558 2.243 1.00 0.00 C ATOM 483 CD1 ILE A 30 3.610 -0.924 -0.393 1.00 0.00 C ATOM 0 H ILE A 30 5.249 -4.173 0.854 1.00 0.00 H new ATOM 0 HA ILE A 30 5.341 -1.558 1.844 1.00 0.00 H new ATOM 0 HB ILE A 30 3.055 -3.574 1.749 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.289 -2.948 -0.407 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.546 -2.775 -0.386 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.575 -1.615 1.843 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.566 -1.763 3.313 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.989 -0.559 2.073 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.604 -0.859 -1.481 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.778 -0.347 0.010 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.549 -0.523 -0.011 1.00 0.00 H new ATOM 495 N ALA A 31 4.979 -3.917 4.081 1.00 0.00 N ATOM 496 CA ALA A 31 4.951 -4.196 5.511 1.00 0.00 C ATOM 497 C ALA A 31 5.989 -3.355 6.235 1.00 0.00 C ATOM 498 O ALA A 31 5.717 -2.787 7.293 1.00 0.00 O ATOM 499 CB ALA A 31 5.188 -5.678 5.766 1.00 0.00 C ATOM 0 H ALA A 31 5.093 -4.742 3.492 1.00 0.00 H new ATOM 0 HA ALA A 31 3.966 -3.934 5.898 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.164 -5.871 6.839 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.409 -6.261 5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.161 -5.965 5.367 1.00 0.00 H new ATOM 505 N GLN A 32 7.175 -3.263 5.648 1.00 0.00 N ATOM 506 CA GLN A 32 8.247 -2.470 6.230 1.00 0.00 C ATOM 507 C GLN A 32 7.895 -0.987 6.169 1.00 0.00 C ATOM 508 O GLN A 32 8.214 -0.223 7.080 1.00 0.00 O ATOM 509 CB GLN A 32 9.562 -2.727 5.493 1.00 0.00 C ATOM 510 CG GLN A 32 9.909 -4.200 5.360 1.00 0.00 C ATOM 511 CD GLN A 32 10.871 -4.472 4.220 1.00 0.00 C ATOM 512 OE1 GLN A 32 10.728 -5.454 3.493 1.00 0.00 O ATOM 513 NE2 GLN A 32 11.859 -3.600 4.059 1.00 0.00 N ATOM 0 H GLN A 32 7.418 -3.726 4.772 1.00 0.00 H new ATOM 0 HA GLN A 32 8.369 -2.763 7.273 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.503 -2.285 4.498 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.369 -2.219 6.020 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.349 -4.552 6.293 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.995 -4.772 5.203 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.940 -2.799 4.686 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.537 -3.731 3.309 1.00 0.00 H new ATOM 522 N ALA A 33 7.230 -0.587 5.086 1.00 0.00 N ATOM 523 CA ALA A 33 6.831 0.803 4.904 1.00 0.00 C ATOM 524 C ALA A 33 5.722 1.194 5.876 1.00 0.00 C ATOM 525 O ALA A 33 5.801 2.226 6.541 1.00 0.00 O ATOM 526 CB ALA A 33 6.383 1.039 3.470 1.00 0.00 C ATOM 0 H ALA A 33 6.958 -1.207 4.323 1.00 0.00 H new ATOM 0 HA ALA A 33 7.697 1.431 5.114 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.088 2.081 3.348 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.204 0.813 2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.535 0.393 3.243 1.00 0.00 H new ATOM 532 N LEU A 34 4.686 0.363 5.952 1.00 0.00 N ATOM 533 CA LEU A 34 3.560 0.625 6.842 1.00 0.00 C ATOM 534 C LEU A 34 3.965 0.441 8.296 1.00 0.00 C ATOM 535 O LEU A 34 3.529 1.185 9.175 1.00 0.00 O ATOM 536 CB LEU A 34 2.388 -0.296 6.503 1.00 0.00 C ATOM 537 CG LEU A 34 1.325 0.329 5.602 1.00 0.00 C ATOM 538 CD1 LEU A 34 0.142 -0.610 5.439 1.00 0.00 C ATOM 539 CD2 LEU A 34 0.869 1.662 6.170 1.00 0.00 C ATOM 0 H LEU A 34 4.603 -0.496 5.409 1.00 0.00 H new ATOM 0 HA LEU A 34 3.249 1.660 6.699 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.776 -1.191 6.017 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.915 -0.617 7.431 1.00 0.00 H new ATOM 0 HG LEU A 34 1.764 0.501 4.619 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.604 -0.146 4.794 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.479 -1.545 4.991 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.298 -0.813 6.415 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.111 2.096 5.517 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.448 1.509 7.164 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.720 2.339 6.237 1.00 0.00 H new ATOM 551 N ALA A 35 4.807 -0.552 8.540 1.00 0.00 N ATOM 552 CA ALA A 35 5.282 -0.834 9.888 1.00 0.00 C ATOM 553 C ALA A 35 6.013 0.375 10.459 1.00 0.00 C ATOM 554 O ALA A 35 6.007 0.606 11.668 1.00 0.00 O ATOM 555 CB ALA A 35 6.190 -2.054 9.887 1.00 0.00 C ATOM 0 H ALA A 35 5.176 -1.176 7.823 1.00 0.00 H new ATOM 0 HA ALA A 35 4.420 -1.046 10.521 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.536 -2.251 10.902 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.638 -2.918 9.518 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.048 -1.869 9.241 1.00 0.00 H new ATOM 561 N GLU A 36 6.631 1.153 9.575 1.00 0.00 N ATOM 562 CA GLU A 36 7.355 2.350 9.984 1.00 0.00 C ATOM 563 C GLU A 36 6.385 3.483 10.319 1.00 0.00 C ATOM 564 O GLU A 36 6.759 4.460 10.968 1.00 0.00 O ATOM 565 CB GLU A 36 8.315 2.794 8.878 1.00 0.00 C ATOM 566 CG GLU A 36 9.612 2.002 8.842 1.00 0.00 C ATOM 567 CD GLU A 36 10.323 1.988 10.181 1.00 0.00 C ATOM 568 OE1 GLU A 36 10.963 3.004 10.525 1.00 0.00 O ATOM 569 OE2 GLU A 36 10.241 0.960 10.886 1.00 0.00 O ATOM 0 H GLU A 36 6.644 0.975 8.571 1.00 0.00 H new ATOM 0 HA GLU A 36 7.930 2.110 10.879 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.814 2.699 7.914 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.548 3.850 9.013 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.400 0.977 8.537 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.273 2.429 8.088 1.00 0.00 H new ATOM 576 N GLY A 37 5.135 3.344 9.875 1.00 0.00 N ATOM 577 CA GLY A 37 4.135 4.362 10.142 1.00 0.00 C ATOM 578 C GLY A 37 3.712 5.118 8.895 1.00 0.00 C ATOM 579 O GLY A 37 2.704 5.824 8.905 1.00 0.00 O ATOM 0 H GLY A 37 4.800 2.545 9.336 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.259 3.894 10.592 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.529 5.068 10.872 1.00 0.00 H new ATOM 583 N LYS A 38 4.483 4.977 7.819 1.00 0.00 N ATOM 584 CA LYS A 38 4.175 5.661 6.566 1.00 0.00 C ATOM 585 C LYS A 38 3.302 4.794 5.662 1.00 0.00 C ATOM 586 O LYS A 38 3.426 3.571 5.651 1.00 0.00 O ATOM 587 CB LYS A 38 5.467 6.035 5.837 1.00 0.00 C ATOM 588 CG LYS A 38 6.401 6.903 6.665 1.00 0.00 C ATOM 589 CD LYS A 38 7.798 6.944 6.068 1.00 0.00 C ATOM 590 CE LYS A 38 8.460 8.294 6.291 1.00 0.00 C ATOM 591 NZ LYS A 38 9.800 8.370 5.646 1.00 0.00 N ATOM 0 H LYS A 38 5.322 4.398 7.790 1.00 0.00 H new ATOM 0 HA LYS A 38 3.621 6.568 6.807 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.990 5.123 5.550 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.216 6.561 4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.000 7.915 6.726 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.450 6.518 7.683 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.409 6.160 6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.744 6.736 4.999 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.821 9.082 5.893 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.561 8.476 7.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.217 9.306 5.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.419 7.635 6.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.701 8.222 4.621 1.00 0.00 H new ATOM 605 N SER A 39 2.427 5.441 4.897 1.00 0.00 N ATOM 606 CA SER A 39 1.537 4.735 3.980 1.00 0.00 C ATOM 607 C SER A 39 2.200 4.575 2.615 1.00 0.00 C ATOM 608 O SER A 39 3.396 4.824 2.465 1.00 0.00 O ATOM 609 CB SER A 39 0.215 5.495 3.835 1.00 0.00 C ATOM 610 OG SER A 39 -0.852 4.776 4.429 1.00 0.00 O ATOM 0 H SER A 39 2.315 6.455 4.894 1.00 0.00 H new ATOM 0 HA SER A 39 1.332 3.745 4.388 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.302 6.476 4.303 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.002 5.663 2.779 1.00 0.00 H new ATOM 0 HG SER A 39 -1.685 5.282 4.325 1.00 0.00 H new ATOM 616 N LEU A 40 1.421 4.160 1.621 1.00 0.00 N ATOM 617 CA LEU A 40 1.946 3.971 0.272 1.00 0.00 C ATOM 618 C LEU A 40 2.407 5.292 -0.348 1.00 0.00 C ATOM 619 O LEU A 40 3.040 5.302 -1.404 1.00 0.00 O ATOM 620 CB LEU A 40 0.898 3.324 -0.632 1.00 0.00 C ATOM 621 CG LEU A 40 1.393 2.997 -2.042 1.00 0.00 C ATOM 622 CD1 LEU A 40 2.561 2.027 -1.980 1.00 0.00 C ATOM 623 CD2 LEU A 40 0.267 2.426 -2.887 1.00 0.00 C ATOM 0 H LEU A 40 0.428 3.949 1.723 1.00 0.00 H new ATOM 0 HA LEU A 40 2.809 3.311 0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.547 2.405 -0.161 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.039 3.991 -0.707 1.00 0.00 H new ATOM 0 HG LEU A 40 1.734 3.920 -2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.902 1.804 -2.991 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.376 2.475 -1.412 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.243 1.105 -1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.640 2.200 -3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.108 1.513 -2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.541 3.155 -2.957 1.00 0.00 H new ATOM 635 N ASP A 41 2.082 6.407 0.304 1.00 0.00 N ATOM 636 CA ASP A 41 2.460 7.724 -0.200 1.00 0.00 C ATOM 637 C ASP A 41 3.957 7.799 -0.491 1.00 0.00 C ATOM 638 O ASP A 41 4.399 8.611 -1.304 1.00 0.00 O ATOM 639 CB ASP A 41 2.072 8.808 0.807 1.00 0.00 C ATOM 640 CG ASP A 41 0.570 8.933 0.972 1.00 0.00 C ATOM 641 OD1 ASP A 41 -0.046 8.001 1.530 1.00 0.00 O ATOM 642 OD2 ASP A 41 0.009 9.963 0.541 1.00 0.00 O ATOM 0 H ASP A 41 1.559 6.424 1.180 1.00 0.00 H new ATOM 0 HA ASP A 41 1.923 7.890 -1.134 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.523 8.581 1.773 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.480 9.765 0.482 1.00 0.00 H new ATOM 647 N ASP A 42 4.733 6.947 0.171 1.00 0.00 N ATOM 648 CA ASP A 42 6.177 6.923 -0.030 1.00 0.00 C ATOM 649 C ASP A 42 6.522 6.385 -1.416 1.00 0.00 C ATOM 650 O ASP A 42 7.395 6.919 -2.099 1.00 0.00 O ATOM 651 CB ASP A 42 6.848 6.065 1.045 1.00 0.00 C ATOM 652 CG ASP A 42 8.186 6.629 1.481 1.00 0.00 C ATOM 653 OD1 ASP A 42 9.153 6.539 0.695 1.00 0.00 O ATOM 654 OD2 ASP A 42 8.268 7.159 2.608 1.00 0.00 O ATOM 0 H ASP A 42 4.388 6.267 0.848 1.00 0.00 H new ATOM 0 HA ASP A 42 6.548 7.945 0.047 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.189 5.990 1.910 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.990 5.054 0.663 1.00 0.00 H new ATOM 659 N PHE A 43 5.830 5.325 -1.825 1.00 0.00 N ATOM 660 CA PHE A 43 6.064 4.716 -3.132 1.00 0.00 C ATOM 661 C PHE A 43 4.863 4.914 -4.053 1.00 0.00 C ATOM 662 O PHE A 43 4.617 4.102 -4.946 1.00 0.00 O ATOM 663 CB PHE A 43 6.357 3.219 -2.988 1.00 0.00 C ATOM 664 CG PHE A 43 7.010 2.846 -1.687 1.00 0.00 C ATOM 665 CD1 PHE A 43 8.212 3.421 -1.308 1.00 0.00 C ATOM 666 CD2 PHE A 43 6.420 1.917 -0.845 1.00 0.00 C ATOM 667 CE1 PHE A 43 8.813 3.078 -0.112 1.00 0.00 C ATOM 668 CE2 PHE A 43 7.017 1.569 0.351 1.00 0.00 C ATOM 669 CZ PHE A 43 8.215 2.150 0.718 1.00 0.00 C ATOM 0 H PHE A 43 5.104 4.870 -1.272 1.00 0.00 H new ATOM 0 HA PHE A 43 6.930 5.209 -3.574 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.423 2.665 -3.086 1.00 0.00 H new ATOM 0 HB3 PHE A 43 7.001 2.905 -3.809 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.685 4.146 -1.955 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.483 1.460 -1.127 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.749 3.535 0.173 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.547 0.843 0.999 1.00 0.00 H new ATOM 0 HZ PHE A 43 8.684 1.879 1.653 1.00 0.00 H new ATOM 679 N LEU A 44 4.114 5.990 -3.832 1.00 0.00 N ATOM 680 CA LEU A 44 2.939 6.276 -4.648 1.00 0.00 C ATOM 681 C LEU A 44 3.323 6.448 -6.117 1.00 0.00 C ATOM 682 O LEU A 44 4.056 7.369 -6.478 1.00 0.00 O ATOM 683 CB LEU A 44 2.218 7.526 -4.126 1.00 0.00 C ATOM 684 CG LEU A 44 2.755 8.867 -4.634 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.102 9.235 -5.959 1.00 0.00 C ATOM 686 CD2 LEU A 44 2.522 9.959 -3.601 1.00 0.00 C ATOM 0 H LEU A 44 4.298 6.675 -3.099 1.00 0.00 H new ATOM 0 HA LEU A 44 2.258 5.428 -4.576 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.164 7.453 -4.395 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.270 7.524 -3.037 1.00 0.00 H new ATOM 0 HG LEU A 44 3.829 8.770 -4.796 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.495 10.191 -6.305 1.00 0.00 H new ATOM 0 HD12 LEU A 44 2.319 8.464 -6.698 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.023 9.314 -5.823 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.910 10.905 -3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.454 10.056 -3.408 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.036 9.700 -2.675 1.00 0.00 H new ATOM 698 N ILE A 45 2.825 5.548 -6.961 1.00 0.00 N ATOM 699 CA ILE A 45 3.114 5.592 -8.391 1.00 0.00 C ATOM 700 C ILE A 45 4.617 5.623 -8.651 1.00 0.00 C ATOM 701 O ILE A 45 5.207 4.538 -8.835 1.00 0.00 O ATOM 702 CB ILE A 45 2.464 6.818 -9.060 1.00 0.00 C ATOM 703 CG1 ILE A 45 0.989 6.919 -8.666 1.00 0.00 C ATOM 704 CG2 ILE A 45 2.609 6.736 -10.573 1.00 0.00 C ATOM 705 CD1 ILE A 45 0.150 5.758 -9.155 1.00 0.00 C ATOM 706 OXT ILE A 45 5.191 6.732 -8.668 1.00 0.00 O ATOM 0 H ILE A 45 2.218 4.778 -6.678 1.00 0.00 H new ATOM 0 HA ILE A 45 2.692 4.685 -8.824 1.00 0.00 H new ATOM 0 HB ILE A 45 2.976 7.716 -8.714 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.915 6.978 -7.580 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.578 7.847 -9.064 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.145 7.609 -11.031 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.666 6.707 -10.836 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.120 5.832 -10.937 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.884 5.897 -8.839 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.193 5.711 -10.243 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.535 4.829 -8.736 1.00 0.00 H new TER 718 ILE A 45