USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 12 MET CE :methyl -146:sc= -0.912 (180deg=-3.08!) USER MOD Set 1.2: A 22 THR OG1 : rot -46:sc= 0.37 USER MOD Set 1.3: A 25 GLN : amide:sc= -1.29 X(o=-1.8,f=-1.8) USER MOD Set 2.1: A 2 ASN : amide:sc= 0 X(o=0.018,f=0.018) USER MOD Set 2.2: A 4 SER OG : rot 180:sc= 0.0182 USER MOD Single : A 1 GLU N :NH3+ -106:sc= 0.0257 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -71:sc= -0.95 USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= -0.0348 (180deg=-0.209) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.000973 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 6.025 -0.089 -9.416 1.00 10.97 N ATOM 2 CA GLU A 1 6.876 -0.691 -8.371 1.00 10.49 C ATOM 3 C GLU A 1 8.332 -0.363 -8.659 1.00 9.37 C ATOM 4 O GLU A 1 8.764 -0.386 -9.813 1.00 9.20 O ATOM 5 CB GLU A 1 6.656 -2.213 -8.310 1.00 11.09 C ATOM 6 CG GLU A 1 7.446 -2.909 -7.207 1.00 11.64 C ATOM 7 CD GLU A 1 8.621 -3.716 -7.735 1.00 11.98 C ATOM 8 OE1 GLU A 1 9.655 -3.112 -8.080 1.00 12.12 O ATOM 9 OE2 GLU A 1 8.505 -4.958 -7.811 1.00 12.27 O ATOM 0 H1 GLU A 1 5.530 0.738 -9.026 1.00 10.97 H new ATOM 0 H2 GLU A 1 6.617 0.208 -10.218 1.00 10.97 H new ATOM 0 H3 GLU A 1 5.327 -0.788 -9.741 1.00 10.97 H new ATOM 0 HA GLU A 1 6.606 -0.277 -7.399 1.00 10.49 H new ATOM 0 HB2 GLU A 1 5.594 -2.411 -8.163 1.00 11.09 H new ATOM 0 HB3 GLU A 1 6.931 -2.649 -9.271 1.00 11.09 H new ATOM 0 HG2 GLU A 1 7.813 -2.161 -6.504 1.00 11.64 H new ATOM 0 HG3 GLU A 1 6.780 -3.569 -6.652 1.00 11.64 H new ATOM 18 N ASN A 2 9.069 -0.014 -7.621 1.00 8.78 N ATOM 19 CA ASN A 2 10.485 0.278 -7.755 1.00 7.79 C ATOM 20 C ASN A 2 11.282 -0.632 -6.837 1.00 7.65 C ATOM 21 O ASN A 2 10.900 -0.844 -5.683 1.00 8.01 O ATOM 22 CB ASN A 2 10.776 1.746 -7.421 1.00 7.44 C ATOM 23 CG ASN A 2 11.392 2.489 -8.592 1.00 7.71 C ATOM 24 OD1 ASN A 2 12.606 2.463 -8.794 1.00 8.08 O ATOM 25 ND2 ASN A 2 10.561 3.171 -9.364 1.00 7.83 N ATOM 0 H ASN A 2 8.709 0.075 -6.671 1.00 8.78 H new ATOM 0 HA ASN A 2 10.780 0.100 -8.789 1.00 7.79 H new ATOM 0 HB2 ASN A 2 9.850 2.240 -7.126 1.00 7.44 H new ATOM 0 HB3 ASN A 2 11.450 1.796 -6.566 1.00 7.44 H new ATOM 0 HD21 ASN A 2 10.921 3.699 -10.159 1.00 7.83 H new ATOM 0 HD22 ASN A 2 9.561 3.168 -9.164 1.00 7.83 H new ATOM 32 N PHE A 3 12.401 -1.149 -7.333 1.00 7.41 N ATOM 33 CA PHE A 3 13.212 -2.092 -6.570 1.00 7.58 C ATOM 34 C PHE A 3 13.946 -1.381 -5.433 1.00 7.13 C ATOM 35 O PHE A 3 14.698 -1.993 -4.672 1.00 7.38 O ATOM 36 CB PHE A 3 14.203 -2.816 -7.492 1.00 7.90 C ATOM 37 CG PHE A 3 14.821 -4.030 -6.863 1.00 7.64 C ATOM 38 CD1 PHE A 3 14.019 -5.026 -6.339 1.00 7.41 C ATOM 39 CD2 PHE A 3 16.194 -4.169 -6.788 1.00 7.93 C ATOM 40 CE1 PHE A 3 14.575 -6.145 -5.754 1.00 7.55 C ATOM 41 CE2 PHE A 3 16.759 -5.285 -6.203 1.00 8.05 C ATOM 42 CZ PHE A 3 15.949 -6.276 -5.685 1.00 7.90 C ATOM 0 H PHE A 3 12.767 -0.931 -8.260 1.00 7.41 H new ATOM 0 HA PHE A 3 12.549 -2.836 -6.128 1.00 7.58 H new ATOM 0 HB2 PHE A 3 13.688 -3.111 -8.406 1.00 7.90 H new ATOM 0 HB3 PHE A 3 14.993 -2.123 -7.780 1.00 7.90 H new ATOM 0 HD1 PHE A 3 12.945 -4.927 -6.388 1.00 7.41 H new ATOM 0 HD2 PHE A 3 16.832 -3.396 -7.191 1.00 7.93 H new ATOM 0 HE1 PHE A 3 13.937 -6.918 -5.351 1.00 7.55 H new ATOM 0 HE2 PHE A 3 17.833 -5.383 -6.151 1.00 8.05 H new ATOM 0 HZ PHE A 3 16.388 -7.150 -5.228 1.00 7.90 H new ATOM 52 N SER A 4 13.713 -0.085 -5.323 1.00 6.78 N ATOM 53 CA SER A 4 14.209 0.687 -4.205 1.00 6.66 C ATOM 54 C SER A 4 13.427 0.328 -2.941 1.00 5.87 C ATOM 55 O SER A 4 13.875 0.573 -1.821 1.00 6.04 O ATOM 56 CB SER A 4 14.052 2.170 -4.526 1.00 7.24 C ATOM 57 OG SER A 4 14.278 2.405 -5.907 1.00 7.87 O ATOM 0 H SER A 4 13.178 0.456 -6.003 1.00 6.78 H new ATOM 0 HA SER A 4 15.262 0.463 -4.033 1.00 6.66 H new ATOM 0 HB2 SER A 4 13.051 2.503 -4.253 1.00 7.24 H new ATOM 0 HB3 SER A 4 14.755 2.753 -3.932 1.00 7.24 H new ATOM 0 HG SER A 4 14.172 3.360 -6.098 1.00 7.87 H new ATOM 63 N GLY A 5 12.255 -0.269 -3.137 1.00 5.33 N ATOM 64 CA GLY A 5 11.429 -0.672 -2.022 1.00 4.84 C ATOM 65 C GLY A 5 10.534 0.449 -1.540 1.00 4.13 C ATOM 66 O GLY A 5 10.763 1.023 -0.474 1.00 4.49 O ATOM 0 H GLY A 5 11.864 -0.480 -4.055 1.00 5.33 H new ATOM 0 HA2 GLY A 5 10.816 -1.524 -2.316 1.00 4.84 H new ATOM 0 HA3 GLY A 5 12.065 -1.005 -1.202 1.00 4.84 H new ATOM 70 N GLY A 6 9.507 0.759 -2.315 1.00 3.56 N ATOM 71 CA GLY A 6 8.621 1.848 -1.972 1.00 3.26 C ATOM 72 C GLY A 6 7.498 1.965 -2.966 1.00 2.41 C ATOM 73 O GLY A 6 7.645 1.546 -4.117 1.00 2.70 O ATOM 0 H GLY A 6 9.271 0.272 -3.180 1.00 3.56 H new ATOM 0 HA2 GLY A 6 8.213 1.688 -0.974 1.00 3.26 H new ATOM 0 HA3 GLY A 6 9.182 2.782 -1.941 1.00 3.26 H new ATOM 77 N CYS A 7 6.384 2.529 -2.538 1.00 1.63 N ATOM 78 CA CYS A 7 5.211 2.609 -3.388 1.00 0.88 C ATOM 79 C CYS A 7 4.564 3.992 -3.305 1.00 0.58 C ATOM 80 O CYS A 7 4.798 4.734 -2.350 1.00 0.75 O ATOM 81 CB CYS A 7 4.219 1.512 -2.994 1.00 0.51 C ATOM 82 SG CYS A 7 4.862 -0.179 -3.207 1.00 1.33 S ATOM 0 H CYS A 7 6.267 2.937 -1.611 1.00 1.63 H new ATOM 0 HA CYS A 7 5.514 2.456 -4.424 1.00 0.88 H new ATOM 0 HB2 CYS A 7 3.933 1.652 -1.952 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.314 1.623 -3.591 1.00 0.51 H new ATOM 87 N VAL A 8 3.761 4.336 -4.316 1.00 0.59 N ATOM 88 CA VAL A 8 3.128 5.654 -4.390 1.00 0.57 C ATOM 89 C VAL A 8 2.018 5.807 -3.349 1.00 0.57 C ATOM 90 O VAL A 8 1.738 4.882 -2.591 1.00 0.65 O ATOM 91 CB VAL A 8 2.553 5.927 -5.798 1.00 0.88 C ATOM 92 CG1 VAL A 8 3.671 5.980 -6.833 1.00 1.16 C ATOM 93 CG2 VAL A 8 1.516 4.874 -6.175 1.00 0.96 C ATOM 0 H VAL A 8 3.534 3.718 -5.095 1.00 0.59 H new ATOM 0 HA VAL A 8 3.908 6.385 -4.179 1.00 0.57 H new ATOM 0 HB VAL A 8 2.057 6.897 -5.781 1.00 0.88 H new ATOM 0 HG11 VAL A 8 3.246 6.173 -7.818 1.00 1.16 H new ATOM 0 HG12 VAL A 8 4.368 6.778 -6.576 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.200 5.027 -6.847 1.00 1.16 H new ATOM 0 HG21 VAL A 8 1.126 5.088 -7.170 1.00 0.96 H new ATOM 0 HG22 VAL A 8 1.981 3.888 -6.171 1.00 0.96 H new ATOM 0 HG23 VAL A 8 0.699 4.893 -5.453 1.00 0.96 H new ATOM 103 N ALA A 9 1.366 6.969 -3.344 1.00 0.73 N ATOM 104 CA ALA A 9 0.393 7.307 -2.308 1.00 0.90 C ATOM 105 C ALA A 9 -0.843 6.413 -2.374 1.00 0.93 C ATOM 106 O ALA A 9 -1.529 6.221 -1.371 1.00 1.91 O ATOM 107 CB ALA A 9 -0.007 8.772 -2.418 1.00 1.18 C ATOM 0 H ALA A 9 1.495 7.694 -4.049 1.00 0.73 H new ATOM 0 HA ALA A 9 0.869 7.137 -1.342 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.732 9.010 -1.640 1.00 1.18 H new ATOM 0 HB2 ALA A 9 0.875 9.400 -2.296 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.451 8.956 -3.397 1.00 1.18 H new ATOM 113 N GLY A 10 -1.125 5.865 -3.551 1.00 0.53 N ATOM 114 CA GLY A 10 -2.270 4.983 -3.700 1.00 0.42 C ATOM 115 C GLY A 10 -1.936 3.549 -3.334 1.00 0.35 C ATOM 116 O GLY A 10 -2.805 2.668 -3.352 1.00 0.46 O ATOM 0 H GLY A 10 -0.584 6.014 -4.403 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -3.085 5.338 -3.069 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.625 5.021 -4.730 1.00 0.42 H new ATOM 120 N TYR A 11 -0.678 3.313 -2.989 1.00 0.31 N ATOM 121 CA TYR A 11 -0.213 1.973 -2.687 1.00 0.30 C ATOM 122 C TYR A 11 0.474 1.905 -1.333 1.00 0.38 C ATOM 123 O TYR A 11 1.404 2.656 -1.049 1.00 0.60 O ATOM 124 CB TYR A 11 0.737 1.461 -3.771 1.00 0.31 C ATOM 125 CG TYR A 11 0.042 0.998 -5.026 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.694 -0.179 -5.039 1.00 0.31 C ATOM 127 CD2 TYR A 11 0.132 1.730 -6.201 1.00 0.46 C ATOM 128 CE1 TYR A 11 -1.320 -0.616 -6.185 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.493 1.303 -7.353 1.00 0.51 C ATOM 130 CZ TYR A 11 -1.219 0.129 -7.341 1.00 0.38 C ATOM 131 OH TYR A 11 -1.844 -0.302 -8.486 1.00 0.50 O ATOM 0 H TYR A 11 0.038 4.036 -2.912 1.00 0.31 H new ATOM 0 HA TYR A 11 -1.096 1.334 -2.656 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.439 2.254 -4.028 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.322 0.635 -3.366 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.777 -0.762 -4.134 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.700 2.648 -6.213 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.886 -1.536 -6.178 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -0.415 1.884 -8.260 1.00 0.51 H new ATOM 0 HH TYR A 11 -1.676 0.336 -9.211 1.00 0.50 H new ATOM 141 N MET A 12 -0.001 0.994 -0.515 1.00 0.41 N ATOM 142 CA MET A 12 0.647 0.666 0.735 1.00 0.48 C ATOM 143 C MET A 12 1.670 -0.435 0.479 1.00 0.45 C ATOM 144 O MET A 12 1.319 -1.538 0.053 1.00 0.59 O ATOM 145 CB MET A 12 -0.388 0.219 1.782 1.00 0.57 C ATOM 146 CG MET A 12 -1.286 -0.921 1.324 1.00 0.63 C ATOM 147 SD MET A 12 -2.301 -1.573 2.658 1.00 1.00 S ATOM 148 CE MET A 12 -3.394 -2.666 1.754 1.00 1.75 C ATOM 0 H MET A 12 -0.849 0.458 -0.698 1.00 0.41 H new ATOM 0 HA MET A 12 1.152 1.548 1.130 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.136 -0.088 2.687 1.00 0.57 H new ATOM 0 HB3 MET A 12 -1.011 1.073 2.048 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.931 -0.570 0.518 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.671 -1.722 0.914 1.00 0.63 H new ATOM 0 HE1 MET A 12 -4.377 -2.669 2.226 1.00 1.75 H new ATOM 0 HE2 MET A 12 -3.487 -2.318 0.725 1.00 1.75 H new ATOM 0 HE3 MET A 12 -2.985 -3.676 1.760 1.00 1.75 H new ATOM 158 N ARG A 13 2.939 -0.134 0.689 1.00 0.52 N ATOM 159 CA ARG A 13 3.979 -1.114 0.436 1.00 0.53 C ATOM 160 C ARG A 13 4.045 -2.115 1.574 1.00 0.52 C ATOM 161 O ARG A 13 3.757 -1.790 2.727 1.00 0.83 O ATOM 162 CB ARG A 13 5.340 -0.457 0.236 1.00 0.72 C ATOM 163 CG ARG A 13 5.812 0.345 1.428 1.00 1.27 C ATOM 164 CD ARG A 13 7.319 0.262 1.564 1.00 1.36 C ATOM 165 NE ARG A 13 7.765 -1.108 1.817 1.00 1.42 N ATOM 166 CZ ARG A 13 8.713 -1.431 2.694 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.309 -0.485 3.413 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.065 -2.704 2.842 1.00 2.51 N ATOM 0 H ARG A 13 3.271 0.768 1.029 1.00 0.52 H new ATOM 0 HA ARG A 13 3.723 -1.634 -0.487 1.00 0.53 H new ATOM 0 HB2 ARG A 13 6.077 -1.229 0.015 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.293 0.197 -0.635 1.00 0.72 H new ATOM 0 HG2 ARG A 13 5.508 1.386 1.316 1.00 1.27 H new ATOM 0 HG3 ARG A 13 5.338 -0.029 2.336 1.00 1.27 H new ATOM 0 HD2 ARG A 13 7.788 0.635 0.653 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.647 0.908 2.379 1.00 1.36 H new ATOM 0 HE ARG A 13 7.323 -1.861 1.290 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.040 0.492 3.294 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.035 -0.736 4.084 1.00 2.38 H new ATOM 0 HH21 ARG A 13 8.609 -3.427 2.285 1.00 2.51 H new ATOM 0 HH22 ARG A 13 9.791 -2.958 3.512 1.00 2.51 H new ATOM 182 N THR A 14 4.420 -3.325 1.239 1.00 0.37 N ATOM 183 CA THR A 14 4.385 -4.428 2.171 1.00 0.48 C ATOM 184 C THR A 14 5.798 -4.829 2.583 1.00 0.43 C ATOM 185 O THR A 14 6.774 -4.320 2.021 1.00 0.39 O ATOM 186 CB THR A 14 3.673 -5.617 1.512 1.00 0.64 C ATOM 187 OG1 THR A 14 4.419 -6.050 0.368 1.00 0.67 O ATOM 188 CG2 THR A 14 2.272 -5.215 1.077 1.00 0.80 C ATOM 0 H THR A 14 4.759 -3.575 0.310 1.00 0.37 H new ATOM 0 HA THR A 14 3.844 -4.123 3.066 1.00 0.48 H new ATOM 0 HB THR A 14 3.603 -6.430 2.235 1.00 0.64 H new ATOM 0 HG1 THR A 14 4.335 -5.386 -0.348 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.777 -6.067 0.611 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.699 -4.894 1.947 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.334 -4.396 0.361 1.00 0.80 H new ATOM 196 N PRO A 15 5.934 -5.737 3.575 1.00 0.58 N ATOM 197 CA PRO A 15 7.237 -6.291 3.972 1.00 0.62 C ATOM 198 C PRO A 15 7.839 -7.163 2.872 1.00 0.64 C ATOM 199 O PRO A 15 8.971 -7.635 2.977 1.00 0.83 O ATOM 200 CB PRO A 15 6.918 -7.130 5.213 1.00 0.81 C ATOM 201 CG PRO A 15 5.471 -7.445 5.101 1.00 1.15 C ATOM 202 CD PRO A 15 4.841 -6.269 4.412 1.00 0.81 C ATOM 0 HA PRO A 15 7.974 -5.510 4.161 1.00 0.62 H new ATOM 0 HB2 PRO A 15 7.519 -8.039 5.240 1.00 0.81 H new ATOM 0 HB3 PRO A 15 7.132 -6.578 6.128 1.00 0.81 H new ATOM 0 HG2 PRO A 15 5.314 -8.361 4.531 1.00 1.15 H new ATOM 0 HG3 PRO A 15 5.029 -7.603 6.085 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.983 -6.568 3.810 1.00 0.81 H new ATOM 0 HD3 PRO A 15 4.485 -5.527 5.127 1.00 0.81 H new ATOM 210 N ASP A 16 7.058 -7.373 1.819 1.00 0.61 N ATOM 211 CA ASP A 16 7.524 -8.057 0.626 1.00 0.75 C ATOM 212 C ASP A 16 8.324 -7.091 -0.232 1.00 0.71 C ATOM 213 O ASP A 16 9.295 -7.472 -0.889 1.00 0.95 O ATOM 214 CB ASP A 16 6.327 -8.597 -0.156 1.00 0.90 C ATOM 215 CG ASP A 16 6.714 -9.205 -1.484 1.00 1.42 C ATOM 216 OD1 ASP A 16 7.073 -10.402 -1.513 1.00 1.81 O ATOM 217 OD2 ASP A 16 6.692 -8.480 -2.499 1.00 2.10 O ATOM 0 H ASP A 16 6.084 -7.073 1.771 1.00 0.61 H new ATOM 0 HA ASP A 16 8.165 -8.892 0.908 1.00 0.75 H new ATOM 0 HB2 ASP A 16 5.816 -9.348 0.446 1.00 0.90 H new ATOM 0 HB3 ASP A 16 5.617 -7.788 -0.326 1.00 0.90 H new ATOM 222 N GLY A 17 7.919 -5.831 -0.194 1.00 0.52 N ATOM 223 CA GLY A 17 8.588 -4.806 -0.963 1.00 0.62 C ATOM 224 C GLY A 17 7.698 -4.252 -2.052 1.00 0.56 C ATOM 225 O GLY A 17 7.869 -3.113 -2.486 1.00 0.86 O ATOM 0 H GLY A 17 7.131 -5.499 0.362 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.898 -3.998 -0.300 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.494 -5.218 -1.408 1.00 0.62 H new ATOM 229 N ARG A 18 6.743 -5.067 -2.482 1.00 0.45 N ATOM 230 CA ARG A 18 5.818 -4.673 -3.537 1.00 0.49 C ATOM 231 C ARG A 18 4.621 -3.921 -2.963 1.00 0.38 C ATOM 232 O ARG A 18 4.529 -3.702 -1.747 1.00 0.50 O ATOM 233 CB ARG A 18 5.365 -5.893 -4.353 1.00 0.72 C ATOM 234 CG ARG A 18 6.360 -6.301 -5.435 1.00 1.54 C ATOM 235 CD ARG A 18 7.692 -6.724 -4.837 1.00 2.10 C ATOM 236 NE ARG A 18 8.774 -6.698 -5.819 1.00 2.61 N ATOM 237 CZ ARG A 18 9.889 -7.422 -5.723 1.00 3.23 C ATOM 238 NH1 ARG A 18 10.038 -8.288 -4.722 1.00 3.54 N ATOM 239 NH2 ARG A 18 10.845 -7.284 -6.635 1.00 3.91 N ATOM 0 H ARG A 18 6.589 -6.006 -2.116 1.00 0.45 H new ATOM 0 HA ARG A 18 6.344 -3.996 -4.210 1.00 0.49 H new ATOM 0 HB2 ARG A 18 5.208 -6.734 -3.678 1.00 0.72 H new ATOM 0 HB3 ARG A 18 4.404 -5.674 -4.818 1.00 0.72 H new ATOM 0 HG2 ARG A 18 5.946 -7.122 -6.021 1.00 1.54 H new ATOM 0 HG3 ARG A 18 6.516 -5.468 -6.120 1.00 1.54 H new ATOM 0 HD2 ARG A 18 7.942 -6.063 -4.007 1.00 2.10 H new ATOM 0 HD3 ARG A 18 7.601 -7.730 -4.427 1.00 2.10 H new ATOM 0 HE ARG A 18 8.669 -6.087 -6.629 1.00 2.61 H new ATOM 0 HH11 ARG A 18 9.298 -8.398 -4.028 1.00 3.54 H new ATOM 0 HH12 ARG A 18 10.892 -8.842 -4.649 1.00 3.54 H new ATOM 0 HH21 ARG A 18 10.724 -6.626 -7.405 1.00 3.91 H new ATOM 0 HH22 ARG A 18 11.700 -7.836 -6.565 1.00 3.91 H new ATOM 253 N CYS A 19 3.705 -3.534 -3.833 1.00 0.33 N ATOM 254 CA CYS A 19 2.650 -2.614 -3.460 1.00 0.36 C ATOM 255 C CYS A 19 1.308 -3.312 -3.267 1.00 0.39 C ATOM 256 O CYS A 19 0.942 -4.225 -4.017 1.00 0.56 O ATOM 257 CB CYS A 19 2.518 -1.549 -4.537 1.00 0.51 C ATOM 258 SG CYS A 19 4.092 -0.756 -4.990 1.00 0.57 S ATOM 0 H CYS A 19 3.672 -3.844 -4.804 1.00 0.33 H new ATOM 0 HA CYS A 19 2.922 -2.167 -2.504 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.080 -2.000 -5.428 1.00 0.51 H new ATOM 0 HB3 CYS A 19 1.823 -0.783 -4.193 1.00 0.51 H new ATOM 263 N LYS A 20 0.590 -2.866 -2.248 1.00 0.36 N ATOM 264 CA LYS A 20 -0.784 -3.272 -2.001 1.00 0.44 C ATOM 265 C LYS A 20 -1.683 -2.052 -2.165 1.00 0.37 C ATOM 266 O LYS A 20 -1.335 -0.961 -1.730 1.00 0.34 O ATOM 267 CB LYS A 20 -0.925 -3.854 -0.592 1.00 0.58 C ATOM 268 CG LYS A 20 -0.988 -5.372 -0.553 1.00 1.13 C ATOM 269 CD LYS A 20 -2.342 -5.876 -1.028 1.00 1.45 C ATOM 270 CE LYS A 20 -2.420 -7.397 -1.003 1.00 2.03 C ATOM 271 NZ LYS A 20 -2.206 -7.950 0.356 1.00 2.73 N ATOM 0 H LYS A 20 0.950 -2.204 -1.561 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.075 -4.045 -2.712 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.083 -3.520 0.014 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -1.828 -3.451 -0.132 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -0.201 -5.788 -1.182 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -0.803 -5.721 0.463 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -3.127 -5.461 -0.395 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -2.528 -5.519 -2.041 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -3.395 -7.715 -1.372 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -1.673 -7.808 -1.682 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -2.450 -8.961 0.362 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -1.208 -7.833 0.625 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -2.809 -7.444 1.036 1.00 2.73 H new ATOM 285 N PRO A 21 -2.835 -2.197 -2.806 1.00 0.42 N ATOM 286 CA PRO A 21 -3.696 -1.057 -3.121 1.00 0.42 C ATOM 287 C PRO A 21 -4.601 -0.635 -1.961 1.00 0.36 C ATOM 288 O PRO A 21 -5.476 -1.379 -1.528 1.00 0.36 O ATOM 289 CB PRO A 21 -4.506 -1.607 -4.273 1.00 0.53 C ATOM 290 CG PRO A 21 -4.708 -3.037 -3.916 1.00 0.57 C ATOM 291 CD PRO A 21 -3.412 -3.471 -3.293 1.00 0.53 C ATOM 0 HA PRO A 21 -3.133 -0.150 -3.342 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.456 -1.084 -4.380 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.976 -1.502 -5.220 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.539 -3.156 -3.221 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.941 -3.634 -4.797 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.572 -4.179 -2.480 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.760 -3.959 -4.017 1.00 0.53 H new ATOM 299 N THR A 22 -4.414 0.582 -1.489 1.00 0.42 N ATOM 300 CA THR A 22 -5.139 1.069 -0.319 1.00 0.47 C ATOM 301 C THR A 22 -6.597 1.439 -0.662 1.00 0.38 C ATOM 302 O THR A 22 -7.330 1.980 0.169 1.00 0.42 O ATOM 303 CB THR A 22 -4.412 2.287 0.292 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.970 2.627 1.564 1.00 1.58 O ATOM 305 CG2 THR A 22 -4.483 3.485 -0.640 1.00 1.11 C ATOM 0 H THR A 22 -3.766 1.257 -1.895 1.00 0.42 H new ATOM 0 HA THR A 22 -5.165 0.261 0.412 1.00 0.47 H new ATOM 0 HB THR A 22 -3.366 2.013 0.430 1.00 0.70 H new ATOM 0 HG1 THR A 22 -5.948 2.637 1.500 1.00 1.58 H new ATOM 0 HG21 THR A 22 -3.964 4.330 -0.187 1.00 1.11 H new ATOM 0 HG22 THR A 22 -4.010 3.236 -1.590 1.00 1.11 H new ATOM 0 HG23 THR A 22 -5.526 3.750 -0.813 1.00 1.11 H new ATOM 313 N PHE A 23 -7.042 1.086 -1.861 1.00 0.36 N ATOM 314 CA PHE A 23 -8.360 1.515 -2.317 1.00 0.43 C ATOM 315 C PHE A 23 -9.462 0.759 -1.574 1.00 0.34 C ATOM 316 O PHE A 23 -10.583 1.241 -1.460 1.00 0.43 O ATOM 317 CB PHE A 23 -8.516 1.381 -3.838 1.00 0.58 C ATOM 318 CG PHE A 23 -8.819 -0.008 -4.336 1.00 0.59 C ATOM 319 CD1 PHE A 23 -10.125 -0.447 -4.459 1.00 0.73 C ATOM 320 CD2 PHE A 23 -7.790 -0.872 -4.665 1.00 0.58 C ATOM 321 CE1 PHE A 23 -10.399 -1.726 -4.905 1.00 0.83 C ATOM 322 CE2 PHE A 23 -8.057 -2.150 -5.113 1.00 0.70 C ATOM 323 CZ PHE A 23 -9.396 -2.558 -5.271 1.00 0.81 C ATOM 0 H PHE A 23 -6.521 0.514 -2.526 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.458 2.575 -2.084 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.314 2.048 -4.165 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.597 1.727 -4.312 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -10.938 0.216 -4.204 1.00 0.73 H new ATOM 0 HD2 PHE A 23 -6.766 -0.543 -4.570 1.00 0.58 H new ATOM 0 HE1 PHE A 23 -11.423 -2.065 -4.962 1.00 0.83 H new ATOM 0 HE2 PHE A 23 -7.249 -2.829 -5.340 1.00 0.70 H new ATOM 0 HZ PHE A 23 -9.621 -3.531 -5.683 1.00 0.81 H new ATOM 333 N TYR A 24 -9.123 -0.415 -1.045 1.00 0.32 N ATOM 334 CA TYR A 24 -10.036 -1.158 -0.181 1.00 0.47 C ATOM 335 C TYR A 24 -10.345 -0.342 1.053 1.00 0.45 C ATOM 336 O TYR A 24 -11.469 -0.323 1.542 1.00 0.65 O ATOM 337 CB TYR A 24 -9.414 -2.475 0.264 1.00 0.90 C ATOM 338 CG TYR A 24 -9.099 -3.417 -0.868 1.00 0.58 C ATOM 339 CD1 TYR A 24 -10.102 -4.146 -1.493 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.795 -3.589 -1.303 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.815 -5.016 -2.523 1.00 2.25 C ATOM 342 CE2 TYR A 24 -7.497 -4.453 -2.335 1.00 1.56 C ATOM 343 CZ TYR A 24 -8.512 -5.171 -2.942 1.00 2.37 C ATOM 344 OH TYR A 24 -8.225 -6.036 -3.977 1.00 3.35 O ATOM 0 H TYR A 24 -8.224 -0.871 -1.200 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.945 -1.360 -0.748 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -8.497 -2.264 0.814 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -10.094 -2.970 0.957 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -11.125 -4.029 -1.166 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.999 -3.037 -0.826 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -10.608 -5.573 -2.999 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -6.476 -4.569 -2.668 1.00 1.56 H new ATOM 0 HH TYR A 24 -7.261 -6.029 -4.151 1.00 3.35 H new ATOM 354 N GLN A 25 -9.334 0.360 1.523 1.00 0.43 N ATOM 355 CA GLN A 25 -9.446 1.135 2.742 1.00 0.67 C ATOM 356 C GLN A 25 -10.199 2.421 2.465 1.00 0.70 C ATOM 357 O GLN A 25 -10.787 3.018 3.366 1.00 0.96 O ATOM 358 CB GLN A 25 -8.064 1.462 3.282 1.00 0.79 C ATOM 359 CG GLN A 25 -7.110 0.277 3.266 1.00 0.91 C ATOM 360 CD GLN A 25 -5.746 0.628 3.819 1.00 1.32 C ATOM 361 OE1 GLN A 25 -4.738 0.079 3.385 1.00 1.87 O ATOM 362 NE2 GLN A 25 -5.701 1.538 4.785 1.00 2.12 N ATOM 0 H GLN A 25 -8.419 0.410 1.075 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.989 0.549 3.483 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.635 2.272 2.692 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -8.159 1.828 4.304 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -7.537 -0.538 3.850 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -7.002 -0.086 2.244 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -6.562 1.971 5.118 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -4.805 1.804 5.194 1.00 2.12 H new ATOM 371 N LEU A 26 -10.154 2.851 1.215 1.00 0.59 N ATOM 372 CA LEU A 26 -10.955 3.979 0.768 1.00 0.83 C ATOM 373 C LEU A 26 -12.421 3.562 0.669 1.00 0.81 C ATOM 374 O LEU A 26 -13.331 4.367 0.872 1.00 1.07 O ATOM 375 CB LEU A 26 -10.470 4.463 -0.599 1.00 1.04 C ATOM 376 CG LEU A 26 -8.951 4.591 -0.754 1.00 0.91 C ATOM 377 CD1 LEU A 26 -8.595 5.101 -2.143 1.00 1.57 C ATOM 378 CD2 LEU A 26 -8.364 5.489 0.325 1.00 1.17 C ATOM 0 H LEU A 26 -9.570 2.435 0.490 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.853 4.790 1.489 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -10.838 3.775 -1.360 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -10.921 5.434 -0.802 1.00 1.04 H new ATOM 0 HG LEU A 26 -8.513 3.600 -0.633 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -7.512 5.185 -2.233 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -8.969 4.404 -2.893 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -9.049 6.080 -2.299 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -7.285 5.562 0.190 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -8.807 6.482 0.252 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.580 5.067 1.307 1.00 1.17 H new ATOM 390 N ILE A 27 -12.631 2.288 0.364 1.00 0.57 N ATOM 391 CA ILE A 27 -13.969 1.733 0.195 1.00 0.65 C ATOM 392 C ILE A 27 -14.610 1.434 1.550 1.00 0.74 C ATOM 393 O ILE A 27 -15.753 1.815 1.804 1.00 1.01 O ATOM 394 CB ILE A 27 -13.915 0.447 -0.665 1.00 0.69 C ATOM 395 CG1 ILE A 27 -13.539 0.787 -2.116 1.00 0.97 C ATOM 396 CG2 ILE A 27 -15.236 -0.308 -0.616 1.00 1.53 C ATOM 397 CD1 ILE A 27 -14.508 1.735 -2.797 1.00 1.59 C ATOM 0 H ILE A 27 -11.881 1.611 0.227 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.581 2.475 -0.318 1.00 0.65 H new ATOM 0 HB ILE A 27 -13.146 -0.203 -0.248 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -12.543 1.230 -2.128 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.484 -0.136 -2.692 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -15.165 -1.206 -1.230 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.456 -0.589 0.414 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -16.034 0.330 -0.997 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -14.174 1.926 -3.817 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -15.501 1.287 -2.818 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -14.546 2.675 -2.246 1.00 1.59 H new ATOM 409 N THR A 28 -13.874 0.763 2.416 1.00 0.76 N ATOM 410 CA THR A 28 -14.377 0.437 3.734 1.00 1.06 C ATOM 411 C THR A 28 -13.403 0.914 4.815 1.00 1.57 C ATOM 412 O THR A 28 -12.659 0.089 5.389 1.00 2.06 O ATOM 413 CB THR A 28 -14.678 -1.080 3.861 1.00 1.31 C ATOM 414 OG1 THR A 28 -15.003 -1.419 5.216 1.00 2.14 O ATOM 415 CG2 THR A 28 -13.515 -1.942 3.372 1.00 1.54 C ATOM 416 OXT THR A 28 -13.390 2.133 5.089 1.00 2.21 O ATOM 0 H THR A 28 -12.927 0.434 2.229 1.00 0.76 H new ATOM 0 HA THR A 28 -15.320 0.964 3.880 1.00 1.06 H new ATOM 0 HB THR A 28 -15.536 -1.288 3.222 1.00 1.31 H new ATOM 0 HG1 THR A 28 -15.191 -2.379 5.277 1.00 2.14 H new ATOM 0 HG21 THR A 28 -13.772 -2.996 3.481 1.00 1.54 H new ATOM 0 HG22 THR A 28 -13.316 -1.723 2.323 1.00 1.54 H new ATOM 0 HG23 THR A 28 -12.626 -1.723 3.963 1.00 1.54 H new TER 424 THR A 28