USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 ARG N :NH3+ 159:sc= -0.318 (180deg=-1.54!) USER MOD Single : A 3 SER OG : rot 71:sc= 1 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -1.5! K(o=-1.5!,f=-2.4) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 124:sc= 0.0539 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.295 X(o=-0.29,f=-0.25) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -0.0759 (180deg=-0.498) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.362 -7.388 5.398 1.00 11.00 N ATOM 2 CA ARG A 1 0.739 -7.327 4.451 1.00 3.05 C ATOM 3 C ARG A 1 0.452 -6.286 3.369 1.00 62.23 C ATOM 4 O ARG A 1 0.278 -6.630 2.201 1.00 11.32 O ATOM 5 CB ARG A 1 0.974 -8.687 3.791 1.00 63.51 C ATOM 6 CG ARG A 1 -0.346 -9.429 3.580 1.00 15.45 C ATOM 7 CD ARG A 1 -0.342 -10.189 2.251 1.00 74.13 C ATOM 8 NE ARG A 1 -0.912 -9.340 1.181 1.00 4.54 N ATOM 9 CZ ARG A 1 -1.424 -9.819 0.027 1.00 42.31 C ATOM 10 NH1 ARG A 1 -1.442 -11.146 -0.215 1.00 24.14 N ATOM 11 NH2 ARG A 1 -1.907 -8.969 -0.859 1.00 61.35 N ATOM 0 H1 ARG A 1 -0.340 -8.300 5.898 1.00 11.00 H new ATOM 0 H2 ARG A 1 -0.271 -6.614 6.086 1.00 11.00 H new ATOM 0 H3 ARG A 1 -1.264 -7.294 4.888 1.00 11.00 H new ATOM 0 HA ARG A 1 1.635 -7.044 5.003 1.00 3.05 H new ATOM 0 HB2 ARG A 1 1.475 -8.549 2.833 1.00 63.51 H new ATOM 0 HB3 ARG A 1 1.637 -9.288 4.413 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -0.511 -10.126 4.401 1.00 15.45 H new ATOM 0 HG3 ARG A 1 -1.173 -8.719 3.594 1.00 15.45 H new ATOM 0 HD2 ARG A 1 0.676 -10.480 1.992 1.00 74.13 H new ATOM 0 HD3 ARG A 1 -0.922 -11.107 2.346 1.00 74.13 H new ATOM 0 HE ARG A 1 -0.918 -8.330 1.324 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -1.067 -11.796 0.476 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -1.831 -11.500 -1.089 1.00 24.14 H new ATOM 0 HH21 ARG A 1 -1.890 -7.967 -0.667 1.00 61.35 H new ATOM 0 HH22 ARG A 1 -2.298 -9.313 -1.736 1.00 61.35 H new ATOM 24 N ARG A 2 0.409 -5.031 3.795 1.00 41.43 N ATOM 25 CA ARG A 2 0.144 -3.937 2.877 1.00 63.22 C ATOM 26 C ARG A 2 -1.188 -4.158 2.158 1.00 1.13 C ATOM 27 O ARG A 2 -1.215 -4.668 1.038 1.00 64.44 O ATOM 28 CB ARG A 2 1.261 -3.807 1.839 1.00 43.10 C ATOM 29 CG ARG A 2 2.535 -3.245 2.473 1.00 31.32 C ATOM 30 CD ARG A 2 3.715 -3.333 1.502 1.00 40.13 C ATOM 31 NE ARG A 2 4.901 -2.665 2.085 1.00 73.30 N ATOM 32 CZ ARG A 2 6.037 -2.410 1.403 1.00 61.02 C ATOM 33 NH1 ARG A 2 6.152 -2.766 0.105 1.00 71.34 N ATOM 34 NH2 ARG A 2 7.035 -1.808 2.023 1.00 73.11 N ATOM 0 H ARG A 2 0.553 -4.748 4.764 1.00 41.43 H new ATOM 0 HA ARG A 2 0.097 -3.018 3.461 1.00 63.22 H new ATOM 0 HB2 ARG A 2 1.469 -4.782 1.399 1.00 43.10 H new ATOM 0 HB3 ARG A 2 0.935 -3.155 1.029 1.00 43.10 H new ATOM 0 HG2 ARG A 2 2.374 -2.207 2.762 1.00 31.32 H new ATOM 0 HG3 ARG A 2 2.767 -3.797 3.384 1.00 31.32 H new ATOM 0 HD2 ARG A 2 3.944 -4.377 1.288 1.00 40.13 H new ATOM 0 HD3 ARG A 2 3.452 -2.864 0.554 1.00 40.13 H new ATOM 0 HE ARG A 2 4.856 -2.380 3.063 1.00 73.30 H new ATOM 0 HH11 ARG A 2 5.377 -3.231 -0.367 1.00 71.34 H new ATOM 0 HH12 ARG A 2 7.014 -2.570 -0.403 1.00 71.34 H new ATOM 0 HH21 ARG A 2 6.941 -1.543 3.003 1.00 73.11 H new ATOM 0 HH22 ARG A 2 7.900 -1.608 1.522 1.00 73.11 H new ATOM 47 N SER A 3 -2.259 -3.764 2.830 1.00 44.33 N ATOM 48 CA SER A 3 -3.591 -3.913 2.268 1.00 53.52 C ATOM 49 C SER A 3 -4.637 -3.866 3.384 1.00 64.14 C ATOM 50 O SER A 3 -5.784 -3.486 3.149 1.00 44.14 O ATOM 51 CB SER A 3 -3.714 -5.217 1.479 1.00 21.51 C ATOM 52 OG SER A 3 -3.560 -5.010 0.078 1.00 64.01 O ATOM 0 H SER A 3 -2.232 -3.342 3.758 1.00 44.33 H new ATOM 0 HA SER A 3 -3.766 -3.087 1.579 1.00 53.52 H new ATOM 0 HB2 SER A 3 -2.960 -5.923 1.826 1.00 21.51 H new ATOM 0 HB3 SER A 3 -4.687 -5.668 1.674 1.00 21.51 H new ATOM 0 HG SER A 3 -2.624 -4.798 -0.120 1.00 64.01 H new ATOM 58 N ARG A 4 -4.205 -4.258 4.573 1.00 13.22 N ATOM 59 CA ARG A 4 -5.090 -4.265 5.726 1.00 4.11 C ATOM 60 C ARG A 4 -5.136 -2.877 6.369 1.00 41.40 C ATOM 61 O ARG A 4 -6.002 -2.602 7.198 1.00 54.52 O ATOM 62 CB ARG A 4 -4.629 -5.288 6.767 1.00 61.45 C ATOM 63 CG ARG A 4 -5.629 -6.440 6.884 1.00 71.32 C ATOM 64 CD ARG A 4 -4.908 -7.769 7.115 1.00 31.44 C ATOM 65 NE ARG A 4 -5.746 -8.661 7.948 1.00 64.34 N ATOM 66 CZ ARG A 4 -6.883 -9.248 7.521 1.00 31.53 C ATOM 67 NH1 ARG A 4 -7.328 -9.044 6.264 1.00 12.51 N ATOM 68 NH2 ARG A 4 -7.552 -10.027 8.351 1.00 73.10 N ATOM 0 H ARG A 4 -3.254 -4.573 4.763 1.00 13.22 H new ATOM 0 HA ARG A 4 -6.086 -4.540 5.379 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -3.650 -5.678 6.490 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -4.515 -4.801 7.735 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -6.317 -6.247 7.707 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -6.228 -6.500 5.975 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -4.693 -8.247 6.159 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -3.951 -7.593 7.606 1.00 31.44 H new ATOM 0 HE ARG A 4 -5.445 -8.843 8.905 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -6.804 -8.442 5.629 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -8.189 -9.492 5.949 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -7.207 -10.177 9.299 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -8.414 -10.478 8.044 1.00 73.10 H new ATOM 81 N LYS A 5 -4.192 -2.041 5.964 1.00 31.13 N ATOM 82 CA LYS A 5 -4.114 -0.689 6.490 1.00 25.30 C ATOM 83 C LYS A 5 -5.030 0.226 5.673 1.00 52.43 C ATOM 84 O LYS A 5 -5.877 0.922 6.231 1.00 44.23 O ATOM 85 CB LYS A 5 -2.661 -0.216 6.541 1.00 65.21 C ATOM 86 CG LYS A 5 -1.816 -1.135 7.426 1.00 51.12 C ATOM 87 CD LYS A 5 -0.494 -0.466 7.808 1.00 42.22 C ATOM 88 CE LYS A 5 0.693 -1.379 7.494 1.00 72.30 C ATOM 89 NZ LYS A 5 0.794 -2.462 8.497 1.00 50.31 N ATOM 0 H LYS A 5 -3.474 -2.274 5.278 1.00 31.13 H new ATOM 0 HA LYS A 5 -4.470 -0.661 7.520 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -2.246 -0.194 5.533 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -2.620 0.803 6.925 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -2.373 -1.389 8.328 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -1.616 -2.069 6.900 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -0.388 0.474 7.266 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -0.499 -0.223 8.870 1.00 42.22 H new ATOM 0 HE2 LYS A 5 0.576 -1.807 6.498 1.00 72.30 H new ATOM 0 HE3 LYS A 5 1.615 -0.797 7.485 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 1.605 -3.072 8.269 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 0.927 -2.049 9.442 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -0.079 -3.028 8.486 1.00 50.31 H new ATOM 102 N ASN A 6 -4.828 0.194 4.364 1.00 23.22 N ATOM 103 CA ASN A 6 -5.625 1.011 3.464 1.00 41.53 C ATOM 104 C ASN A 6 -5.505 0.461 2.042 1.00 3.14 C ATOM 105 O ASN A 6 -4.419 0.449 1.466 1.00 51.33 O ATOM 106 CB ASN A 6 -5.133 2.460 3.454 1.00 43.31 C ATOM 107 CG ASN A 6 -5.749 3.241 2.292 1.00 34.01 C ATOM 108 OD1 ASN A 6 -6.684 4.008 2.453 1.00 44.12 O ATOM 109 ND2 ASN A 6 -5.177 3.004 1.116 1.00 51.31 N ATOM 0 H ASN A 6 -4.124 -0.384 3.905 1.00 23.22 H new ATOM 0 HA ASN A 6 -6.658 0.984 3.810 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -5.391 2.942 4.397 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -4.046 2.478 3.373 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -5.518 3.477 0.279 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -4.397 2.350 1.051 1.00 51.31 H new ATOM 116 N GLY A 7 -6.639 0.020 1.516 1.00 4.03 N ATOM 117 CA GLY A 7 -6.675 -0.530 0.171 1.00 10.12 C ATOM 118 C GLY A 7 -7.916 -1.400 -0.032 1.00 55.24 C ATOM 119 O GLY A 7 -7.967 -2.536 0.438 1.00 35.53 O ATOM 0 H GLY A 7 -7.539 0.032 1.996 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -6.672 0.281 -0.558 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -5.778 -1.123 -0.008 1.00 10.12 H new ATOM 123 N ILE A 8 -8.888 -0.835 -0.733 1.00 13.44 N ATOM 124 CA ILE A 8 -10.127 -1.544 -1.005 1.00 34.31 C ATOM 125 C ILE A 8 -11.107 -1.307 0.145 1.00 71.33 C ATOM 126 O ILE A 8 -12.293 -1.617 0.029 1.00 42.31 O ATOM 127 CB ILE A 8 -9.847 -3.023 -1.279 1.00 64.54 C ATOM 128 CG1 ILE A 8 -10.622 -3.509 -2.506 1.00 4.34 C ATOM 129 CG2 ILE A 8 -10.140 -3.876 -0.042 1.00 1.41 C ATOM 130 CD1 ILE A 8 -9.926 -3.077 -3.799 1.00 60.33 C ATOM 0 H ILE A 8 -8.842 0.107 -1.121 1.00 13.44 H new ATOM 0 HA ILE A 8 -10.597 -1.159 -1.910 1.00 34.31 H new ATOM 0 HB ILE A 8 -8.786 -3.134 -1.502 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -10.708 -4.595 -2.480 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -11.636 -3.109 -2.483 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -9.933 -4.923 -0.264 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -9.508 -3.548 0.784 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -11.188 -3.765 0.237 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -10.496 -3.435 -4.656 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -9.864 -1.989 -3.833 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -8.921 -3.499 -3.830 1.00 60.33 H new ATOM 142 N GLY A 9 -10.578 -0.760 1.229 1.00 23.40 N ATOM 143 CA GLY A 9 -11.393 -0.478 2.399 1.00 64.01 C ATOM 144 C GLY A 9 -11.497 1.030 2.643 1.00 23.31 C ATOM 145 O GLY A 9 -12.308 1.476 3.454 1.00 23.42 O ATOM 0 H GLY A 9 -9.595 -0.504 1.322 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -12.390 -0.898 2.262 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -10.960 -0.963 3.274 1.00 64.01 H new ATOM 149 N TYR A 10 -10.666 1.772 1.928 1.00 32.14 N ATOM 150 CA TYR A 10 -10.655 3.219 2.057 1.00 31.33 C ATOM 151 C TYR A 10 -11.915 3.834 1.443 1.00 62.51 C ATOM 152 O TYR A 10 -12.490 4.767 2.001 1.00 4.42 O ATOM 153 CB TYR A 10 -9.433 3.703 1.273 1.00 75.02 C ATOM 154 CG TYR A 10 -9.727 4.047 -0.188 1.00 35.32 C ATOM 155 CD1 TYR A 10 -10.494 5.153 -0.496 1.00 52.11 C ATOM 156 CD2 TYR A 10 -9.223 3.253 -1.199 1.00 11.53 C ATOM 157 CE1 TYR A 10 -10.770 5.476 -1.871 1.00 55.12 C ATOM 158 CE2 TYR A 10 -9.500 3.577 -2.575 1.00 34.52 C ATOM 159 CZ TYR A 10 -10.260 4.673 -2.843 1.00 42.22 C ATOM 160 OH TYR A 10 -10.521 4.978 -4.142 1.00 65.41 O ATOM 0 H TYR A 10 -9.995 1.399 1.257 1.00 32.14 H new ATOM 0 HA TYR A 10 -10.621 3.510 3.107 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -9.023 4.584 1.767 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -8.664 2.931 1.306 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -10.887 5.775 0.295 1.00 52.11 H new ATOM 0 HD2 TYR A 10 -8.621 2.389 -0.958 1.00 11.53 H new ATOM 0 HE1 TYR A 10 -11.369 6.338 -2.126 1.00 55.12 H new ATOM 0 HE2 TYR A 10 -9.113 2.964 -3.376 1.00 34.52 H new ATOM 0 HH TYR A 10 -10.092 4.318 -4.726 1.00 65.41 H new ATOM 170 N ALA A 11 -12.307 3.286 0.302 1.00 62.43 N ATOM 171 CA ALA A 11 -13.488 3.768 -0.393 1.00 51.34 C ATOM 172 C ALA A 11 -14.692 3.697 0.547 1.00 31.44 C ATOM 173 O ALA A 11 -15.350 4.706 0.797 1.00 51.04 O ATOM 174 CB ALA A 11 -13.697 2.953 -1.671 1.00 34.10 C ATOM 0 H ALA A 11 -11.827 2.513 -0.158 1.00 62.43 H new ATOM 0 HA ALA A 11 -13.361 4.810 -0.688 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.583 3.315 -2.192 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -12.826 3.061 -2.318 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -13.831 1.902 -1.415 1.00 34.10 H new ATOM 180 N ILE A 12 -14.946 2.495 1.043 1.00 10.41 N ATOM 181 CA ILE A 12 -16.060 2.278 1.951 1.00 0.11 C ATOM 182 C ILE A 12 -15.822 3.066 3.240 1.00 73.14 C ATOM 183 O ILE A 12 -16.766 3.561 3.852 1.00 4.51 O ATOM 184 CB ILE A 12 -16.285 0.781 2.176 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.318 0.543 3.279 1.00 15.21 C ATOM 186 CG2 ILE A 12 -14.963 0.066 2.465 1.00 35.32 C ATOM 187 CD1 ILE A 12 -18.608 1.316 2.998 1.00 12.32 C ATOM 0 H ILE A 12 -14.399 1.660 0.833 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.986 2.653 1.515 1.00 0.11 H new ATOM 0 HB ILE A 12 -16.689 0.353 1.258 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -17.537 -0.522 3.353 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -16.907 0.852 4.240 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.150 -0.996 2.621 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.287 0.195 1.619 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -14.508 0.490 3.361 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -19.325 1.129 3.797 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -18.389 2.383 2.948 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -19.029 0.987 2.048 1.00 12.32 H new ATOM 199 N GLY A 13 -14.553 3.157 3.615 1.00 42.02 N ATOM 200 CA GLY A 13 -14.179 3.876 4.821 1.00 33.53 C ATOM 201 C GLY A 13 -14.458 5.373 4.675 1.00 10.52 C ATOM 202 O GLY A 13 -14.769 6.048 5.655 1.00 23.01 O ATOM 0 H GLY A 13 -13.772 2.745 3.105 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -14.734 3.480 5.672 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.121 3.718 5.029 1.00 33.53 H new ATOM 206 N TYR A 14 -14.336 5.848 3.445 1.00 14.02 N ATOM 207 CA TYR A 14 -14.571 7.253 3.158 1.00 70.43 C ATOM 208 C TYR A 14 -16.062 7.584 3.222 1.00 14.24 C ATOM 209 O TYR A 14 -16.448 8.632 3.738 1.00 60.31 O ATOM 210 CB TYR A 14 -14.070 7.482 1.730 1.00 14.31 C ATOM 211 CG TYR A 14 -14.710 8.683 1.032 1.00 4.42 C ATOM 212 CD1 TYR A 14 -15.939 8.550 0.416 1.00 53.34 C ATOM 213 CD2 TYR A 14 -14.059 9.900 1.017 1.00 41.55 C ATOM 214 CE1 TYR A 14 -16.540 9.680 -0.242 1.00 41.30 C ATOM 215 CE2 TYR A 14 -14.662 11.031 0.359 1.00 55.51 C ATOM 216 CZ TYR A 14 -15.873 10.865 -0.238 1.00 42.45 C ATOM 217 OH TYR A 14 -16.442 11.933 -0.859 1.00 60.40 O ATOM 0 H TYR A 14 -14.077 5.285 2.635 1.00 14.02 H new ATOM 0 HA TYR A 14 -14.061 7.884 3.886 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -12.989 7.621 1.753 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -14.263 6.586 1.140 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -16.449 7.598 0.428 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -13.098 10.004 1.498 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -17.500 9.589 -0.728 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -14.164 11.989 0.340 1.00 55.51 H new ATOM 0 HH TYR A 14 -15.853 12.712 -0.775 1.00 60.40 H new ATOM 227 N ALA A 15 -16.862 6.671 2.691 1.00 33.33 N ATOM 228 CA ALA A 15 -18.304 6.853 2.682 1.00 61.23 C ATOM 229 C ALA A 15 -18.842 6.701 4.105 1.00 51.23 C ATOM 230 O ALA A 15 -19.579 7.559 4.588 1.00 13.42 O ATOM 231 CB ALA A 15 -18.938 5.856 1.709 1.00 42.44 C ATOM 0 H ALA A 15 -16.539 5.803 2.264 1.00 33.33 H new ATOM 0 HA ALA A 15 -18.562 7.854 2.338 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -20.019 5.992 1.702 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.544 6.025 0.707 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.702 4.840 2.024 1.00 42.44 H new ATOM 237 N PHE A 16 -18.452 5.604 4.738 1.00 72.32 N ATOM 238 CA PHE A 16 -18.886 5.329 6.096 1.00 10.04 C ATOM 239 C PHE A 16 -18.288 6.339 7.078 1.00 61.43 C ATOM 240 O PHE A 16 -19.017 6.992 7.823 1.00 11.24 O ATOM 241 CB PHE A 16 -18.382 3.929 6.453 1.00 75.50 C ATOM 242 CG PHE A 16 -19.360 3.112 7.300 1.00 65.01 C ATOM 243 CD1 PHE A 16 -20.017 3.699 8.335 1.00 14.42 C ATOM 244 CD2 PHE A 16 -19.572 1.799 7.017 1.00 2.10 C ATOM 245 CE1 PHE A 16 -20.924 2.941 9.122 1.00 32.25 C ATOM 246 CE2 PHE A 16 -20.479 1.041 7.803 1.00 4.54 C ATOM 247 CZ PHE A 16 -21.136 1.628 8.840 1.00 75.03 C ATOM 0 H PHE A 16 -17.840 4.895 4.334 1.00 72.32 H new ATOM 0 HA PHE A 16 -19.972 5.399 6.160 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -18.172 3.384 5.533 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -17.439 4.020 6.992 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -19.849 4.742 8.559 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -19.050 1.333 6.194 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -21.445 3.408 9.945 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -20.648 -0.002 7.578 1.00 4.54 H new ATOM 0 HZ PHE A 16 -21.825 1.051 9.439 1.00 75.03 H new ATOM 257 N GLY A 17 -16.968 6.435 7.047 1.00 31.25 N ATOM 258 CA GLY A 17 -16.263 7.354 7.925 1.00 1.51 C ATOM 259 C GLY A 17 -16.746 8.791 7.715 1.00 71.55 C ATOM 260 O GLY A 17 -16.639 9.623 8.614 1.00 12.31 O ATOM 0 H GLY A 17 -16.367 5.891 6.428 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -16.419 7.062 8.964 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -15.191 7.295 7.734 1.00 1.51 H new ATOM 264 N ALA A 18 -17.267 9.038 6.522 1.00 10.12 N ATOM 265 CA ALA A 18 -17.765 10.360 6.182 1.00 31.33 C ATOM 266 C ALA A 18 -18.985 10.677 7.049 1.00 53.22 C ATOM 267 O ALA A 18 -19.040 11.726 7.691 1.00 31.25 O ATOM 268 CB ALA A 18 -18.082 10.418 4.687 1.00 62.04 C ATOM 0 H ALA A 18 -17.355 8.345 5.779 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.009 11.119 6.384 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -18.456 11.410 4.432 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.177 10.213 4.115 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -18.840 9.672 4.447 1.00 62.04 H new ATOM 274 N VAL A 19 -19.935 9.753 7.040 1.00 75.24 N ATOM 275 CA VAL A 19 -21.151 9.922 7.818 1.00 21.44 C ATOM 276 C VAL A 19 -20.821 9.795 9.306 1.00 20.13 C ATOM 277 O VAL A 19 -21.423 10.472 10.138 1.00 40.13 O ATOM 278 CB VAL A 19 -22.212 8.921 7.353 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.629 9.197 5.907 1.00 33.10 C ATOM 280 CG2 VAL A 19 -21.717 7.483 7.515 1.00 4.32 C ATOM 0 H VAL A 19 -19.887 8.885 6.506 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.570 10.916 7.662 1.00 21.44 H new ATOM 0 HB VAL A 19 -23.091 9.046 7.985 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.383 8.472 5.601 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.042 10.203 5.833 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.759 9.113 5.255 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -22.490 6.792 7.178 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -20.816 7.339 6.919 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -21.492 7.292 8.564 1.00 4.32 H new ATOM 290 N GLU A 20 -19.866 8.924 9.596 1.00 53.44 N ATOM 291 CA GLU A 20 -19.449 8.700 10.970 1.00 24.40 C ATOM 292 C GLU A 20 -18.679 9.913 11.495 1.00 34.13 C ATOM 293 O GLU A 20 -18.723 10.212 12.688 1.00 2.22 O ATOM 294 CB GLU A 20 -18.611 7.425 11.088 1.00 23.33 C ATOM 295 CG GLU A 20 -19.419 6.197 10.665 1.00 70.53 C ATOM 296 CD GLU A 20 -20.087 5.538 11.873 1.00 11.13 C ATOM 297 OE1 GLU A 20 -19.456 4.724 12.563 1.00 71.23 O ATOM 298 OE2 GLU A 20 -21.307 5.901 12.087 1.00 34.11 O ATOM 0 H GLU A 20 -19.369 8.365 8.903 1.00 53.44 H new ATOM 0 HA GLU A 20 -20.341 8.567 11.583 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -17.721 7.512 10.465 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -18.270 7.304 12.116 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -20.178 6.489 9.939 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -18.765 5.479 10.170 1.00 70.53 H new ATOM 306 N ARG A 21 -17.992 10.579 10.579 1.00 31.12 N ATOM 307 CA ARG A 21 -17.213 11.753 10.935 1.00 13.02 C ATOM 308 C ARG A 21 -18.095 12.779 11.652 1.00 41.42 C ATOM 309 O ARG A 21 -17.639 13.466 12.563 1.00 24.24 O ATOM 310 CB ARG A 21 -16.594 12.401 9.695 1.00 43.11 C ATOM 311 CG ARG A 21 -15.067 12.395 9.778 1.00 43.42 C ATOM 312 CD ARG A 21 -14.540 10.993 10.089 1.00 4.14 C ATOM 313 NE ARG A 21 -13.726 10.495 8.957 1.00 25.42 N ATOM 314 CZ ARG A 21 -12.790 9.529 9.065 1.00 62.14 C ATOM 315 NH1 ARG A 21 -12.540 8.947 10.258 1.00 72.23 N ATOM 316 NH2 ARG A 21 -12.122 9.161 7.988 1.00 31.42 N ATOM 0 H ARG A 21 -17.958 10.328 9.591 1.00 31.12 H new ATOM 0 HA ARG A 21 -16.412 11.430 11.600 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -16.915 11.865 8.802 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -16.953 13.426 9.598 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -14.647 12.744 8.835 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -14.739 13.090 10.550 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -13.939 11.015 10.998 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -15.373 10.315 10.274 1.00 4.14 H new ATOM 0 HE ARG A 21 -13.883 10.908 8.038 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -13.060 9.237 11.086 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -11.831 8.218 10.331 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -12.316 9.605 7.091 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -11.411 8.432 8.053 1.00 31.42 H new ATOM 329 N ALA A 22 -19.343 12.848 11.210 1.00 25.01 N ATOM 330 CA ALA A 22 -20.293 13.778 11.797 1.00 13.32 C ATOM 331 C ALA A 22 -20.650 13.311 13.210 1.00 3.22 C ATOM 332 O ALA A 22 -20.911 14.129 14.091 1.00 34.04 O ATOM 333 CB ALA A 22 -21.521 13.892 10.893 1.00 13.24 C ATOM 0 H ALA A 22 -19.718 12.276 10.453 1.00 25.01 H new ATOM 0 HA ALA A 22 -19.856 14.773 11.879 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -22.233 14.590 11.333 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -21.217 14.255 9.911 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -21.989 12.913 10.789 1.00 13.24 H new ATOM 339 N VAL A 23 -20.650 11.997 13.382 1.00 25.41 N ATOM 340 CA VAL A 23 -20.971 11.412 14.672 1.00 13.32 C ATOM 341 C VAL A 23 -19.920 11.841 15.698 1.00 62.22 C ATOM 342 O VAL A 23 -20.172 11.808 16.902 1.00 41.33 O ATOM 343 CB VAL A 23 -21.093 9.892 14.541 1.00 61.24 C ATOM 344 CG1 VAL A 23 -21.485 9.257 15.877 1.00 13.45 C ATOM 345 CG2 VAL A 23 -22.088 9.515 13.442 1.00 40.44 C ATOM 0 H VAL A 23 -20.433 11.321 12.649 1.00 25.41 H new ATOM 0 HA VAL A 23 -21.937 11.773 15.026 1.00 13.32 H new ATOM 0 HB VAL A 23 -20.116 9.500 14.257 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -21.565 8.177 15.757 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -20.725 9.484 16.625 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -22.445 9.658 16.203 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -22.156 8.430 13.370 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -23.069 9.925 13.683 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -21.749 9.922 12.489 1.00 40.44 H new ATOM 355 N LEU A 24 -18.764 12.235 15.184 1.00 12.00 N ATOM 356 CA LEU A 24 -17.675 12.670 16.041 1.00 11.05 C ATOM 357 C LEU A 24 -17.557 14.195 15.975 1.00 5.54 C ATOM 358 O LEU A 24 -16.557 14.764 16.409 1.00 33.33 O ATOM 359 CB LEU A 24 -16.381 11.938 15.675 1.00 25.20 C ATOM 360 CG LEU A 24 -16.498 10.426 15.483 1.00 52.31 C ATOM 361 CD1 LEU A 24 -15.207 9.844 14.904 1.00 60.34 C ATOM 362 CD2 LEU A 24 -16.902 9.736 16.788 1.00 44.02 C ATOM 0 H LEU A 24 -18.558 12.262 14.185 1.00 12.00 H new ATOM 0 HA LEU A 24 -17.880 12.410 17.079 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -15.989 12.372 14.755 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -15.645 12.129 16.456 1.00 25.20 H new ATOM 0 HG LEU A 24 -17.290 10.235 14.759 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -15.318 8.767 14.778 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -15.002 10.304 13.937 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -14.380 10.046 15.584 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -16.978 8.661 16.623 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -16.150 9.934 17.552 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -17.866 10.121 17.120 1.00 44.02 H new ATOM 374 N GLY A 25 -18.595 14.813 15.429 1.00 31.43 N ATOM 375 CA GLY A 25 -18.622 16.260 15.301 1.00 73.02 C ATOM 376 C GLY A 25 -20.058 16.785 15.313 1.00 31.34 C ATOM 377 O GLY A 25 -20.707 16.810 16.358 1.00 12.43 O ATOM 0 H GLY A 25 -19.423 14.338 15.070 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -18.059 16.711 16.118 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -18.131 16.556 14.374 1.00 73.02 H new ATOM 381 N GLY A 26 -20.515 17.192 14.138 1.00 0.50 N ATOM 382 CA GLY A 26 -21.864 17.716 13.999 1.00 61.40 C ATOM 383 C GLY A 26 -21.939 18.745 12.870 1.00 23.03 C ATOM 384 O GLY A 26 -21.422 19.853 13.001 1.00 15.52 O ATOM 0 H GLY A 26 -19.975 17.170 13.273 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -22.556 16.899 13.797 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -22.178 18.176 14.936 1.00 61.40 H new ATOM 388 N SER A 27 -22.588 18.342 11.787 1.00 13.12 N ATOM 389 CA SER A 27 -22.737 19.217 10.635 1.00 34.11 C ATOM 390 C SER A 27 -23.239 18.416 9.433 1.00 13.05 C ATOM 391 O SER A 27 -22.795 17.293 9.200 1.00 33.04 O ATOM 392 CB SER A 27 -21.416 19.911 10.297 1.00 4.33 C ATOM 393 OG SER A 27 -20.303 19.031 10.417 1.00 0.23 O ATOM 0 H SER A 27 -23.016 17.422 11.683 1.00 13.12 H new ATOM 0 HA SER A 27 -23.468 19.987 10.881 1.00 34.11 H new ATOM 0 HB2 SER A 27 -21.462 20.301 9.280 1.00 4.33 H new ATOM 0 HB3 SER A 27 -21.276 20.765 10.960 1.00 4.33 H new ATOM 0 HG SER A 27 -19.812 19.008 9.569 1.00 0.23 H new ATOM 399 N ARG A 28 -24.159 19.025 8.699 1.00 70.33 N ATOM 400 CA ARG A 28 -24.728 18.384 7.526 1.00 43.53 C ATOM 401 C ARG A 28 -24.938 19.408 6.410 1.00 22.32 C ATOM 402 O ARG A 28 -26.013 19.471 5.816 1.00 72.04 O ATOM 403 CB ARG A 28 -26.064 17.716 7.856 1.00 60.53 C ATOM 404 CG ARG A 28 -26.774 18.446 8.998 1.00 63.52 C ATOM 405 CD ARG A 28 -27.255 19.828 8.552 1.00 24.21 C ATOM 406 NE ARG A 28 -27.665 20.626 9.729 1.00 52.41 N ATOM 407 CZ ARG A 28 -28.908 20.616 10.255 1.00 1.45 C ATOM 408 NH1 ARG A 28 -29.875 19.847 9.711 1.00 72.51 N ATOM 409 NH2 ARG A 28 -29.163 21.369 11.308 1.00 75.44 N ATOM 0 H ARG A 28 -24.525 19.957 8.895 1.00 70.33 H new ATOM 0 HA ARG A 28 -24.026 17.619 7.193 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -26.701 17.711 6.971 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -25.896 16.675 8.134 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -27.623 17.854 9.340 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -26.096 18.549 9.845 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -26.459 20.342 8.013 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -28.093 19.725 7.862 1.00 24.21 H new ATOM 0 HE ARG A 28 -26.964 21.221 10.171 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -29.669 19.268 8.897 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -30.812 19.845 10.114 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -28.426 21.947 11.712 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -30.097 21.373 11.718 1.00 75.44 H new ATOM 422 N ASP A 29 -23.895 20.187 6.160 1.00 43.15 N ATOM 423 CA ASP A 29 -23.952 21.205 5.126 1.00 14.34 C ATOM 424 C ASP A 29 -23.510 20.598 3.793 1.00 64.13 C ATOM 425 O ASP A 29 -24.307 20.485 2.863 1.00 34.24 O ATOM 426 CB ASP A 29 -23.017 22.371 5.449 1.00 21.22 C ATOM 427 CG ASP A 29 -23.709 23.632 5.971 1.00 54.34 C ATOM 428 OD1 ASP A 29 -24.500 23.576 6.925 1.00 54.13 O ATOM 429 OD2 ASP A 29 -23.404 24.719 5.350 1.00 74.13 O ATOM 0 H ASP A 29 -23.006 20.133 6.656 1.00 43.15 H new ATOM 0 HA ASP A 29 -24.977 21.571 5.069 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -22.291 22.040 6.192 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -22.458 22.628 4.549 1.00 21.22 H new ATOM 435 N TYR A 30 -22.239 20.226 3.742 1.00 41.51 N ATOM 436 CA TYR A 30 -21.681 19.634 2.538 1.00 11.53 C ATOM 437 C TYR A 30 -20.584 18.625 2.881 1.00 53.13 C ATOM 438 O TYR A 30 -20.850 17.429 2.999 1.00 73.45 O ATOM 439 CB TYR A 30 -21.064 20.789 1.747 1.00 62.12 C ATOM 440 CG TYR A 30 -22.048 21.500 0.814 1.00 0.24 C ATOM 441 CD1 TYR A 30 -22.264 21.014 -0.460 1.00 52.24 C ATOM 442 CD2 TYR A 30 -22.718 22.625 1.246 1.00 44.31 C ATOM 443 CE1 TYR A 30 -23.190 21.682 -1.337 1.00 64.24 C ATOM 444 CE2 TYR A 30 -23.644 23.294 0.369 1.00 70.11 C ATOM 445 CZ TYR A 30 -23.834 22.789 -0.879 1.00 33.21 C ATOM 446 OH TYR A 30 -24.708 23.421 -1.708 1.00 50.52 O ATOM 0 H TYR A 30 -21.580 20.323 4.515 1.00 41.51 H new ATOM 0 HA TYR A 30 -22.453 19.107 1.977 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -20.653 21.516 2.447 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -20.231 20.408 1.157 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -21.739 20.133 -0.799 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -22.548 23.005 2.243 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -23.369 21.312 -2.336 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -24.175 24.176 0.695 1.00 70.11 H new ATOM 0 HH TYR A 30 -25.094 24.195 -1.247 1.00 50.52 H new ATOM 456 N ASN A 31 -19.374 19.142 3.032 1.00 24.23 N ATOM 457 CA ASN A 31 -18.236 18.301 3.360 1.00 24.22 C ATOM 458 C ASN A 31 -17.411 18.971 4.461 1.00 75.13 C ATOM 459 O ASN A 31 -16.190 18.831 4.500 1.00 72.02 O ATOM 460 CB ASN A 31 -17.328 18.104 2.145 1.00 4.34 C ATOM 461 CG ASN A 31 -16.383 16.919 2.351 1.00 24.52 C ATOM 462 OD1 ASN A 31 -16.797 15.780 2.500 1.00 4.53 O ATOM 463 ND2 ASN A 31 -15.095 17.248 2.353 1.00 11.34 N ATOM 0 H ASN A 31 -19.157 20.134 2.933 1.00 24.23 H new ATOM 0 HA ASN A 31 -18.617 17.334 3.688 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -17.936 17.938 1.256 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -16.748 19.010 1.970 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -14.385 16.528 2.485 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -14.817 18.221 2.223 1.00 11.34 H new ATOM 470 N LYS A 32 -18.113 19.685 5.329 1.00 20.01 N ATOM 471 CA LYS A 32 -17.462 20.378 6.428 1.00 20.33 C ATOM 472 C LYS A 32 -18.106 19.950 7.748 1.00 41.32 C ATOM 473 O LYS A 32 -18.281 18.759 8.000 1.00 2.20 O ATOM 474 CB LYS A 32 -17.483 21.890 6.197 1.00 1.13 C ATOM 475 CG LYS A 32 -16.862 22.246 4.843 1.00 15.21 C ATOM 476 CD LYS A 32 -15.344 22.057 4.871 1.00 71.15 C ATOM 477 CE LYS A 32 -14.729 22.362 3.503 1.00 1.35 C ATOM 478 NZ LYS A 32 -15.142 23.705 3.037 1.00 64.44 N ATOM 0 H LYS A 32 -19.126 19.799 5.293 1.00 20.01 H new ATOM 0 HA LYS A 32 -16.409 20.101 6.481 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -18.510 22.254 6.237 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -16.936 22.391 6.995 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -17.296 21.620 4.064 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -17.099 23.279 4.590 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -14.906 22.711 5.625 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -15.106 21.033 5.161 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -13.642 22.311 3.567 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -15.042 21.608 2.781 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -14.521 24.009 2.261 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -16.125 23.668 2.700 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -15.071 24.382 3.823 1.00 64.44 H new TER 491 LYS A 32