USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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+ -134:sc= 0.0398 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -1.8 K(o=-1.8,f=-3.7!) 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 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.470 4.139 3.627 1.00 11.00 N ATOM 2 CA ARG A 1 0.964 3.673 2.346 1.00 3.05 C ATOM 3 C ARG A 1 -0.492 3.223 2.483 1.00 62.23 C ATOM 4 O ARG A 1 -1.028 3.171 3.589 1.00 11.32 O ATOM 5 CB ARG A 1 1.803 2.509 1.815 1.00 63.51 C ATOM 6 CG ARG A 1 2.105 2.687 0.325 1.00 15.45 C ATOM 7 CD ARG A 1 3.469 2.090 -0.033 1.00 74.13 C ATOM 8 NE ARG A 1 3.590 1.952 -1.501 1.00 4.54 N ATOM 9 CZ ARG A 1 3.973 2.950 -2.325 1.00 42.31 C ATOM 10 NH1 ARG A 1 4.275 4.170 -1.831 1.00 24.14 N ATOM 11 NH2 ARG A 1 4.048 2.716 -3.622 1.00 61.35 N ATOM 0 H1 ARG A 1 1.978 5.037 3.494 1.00 11.00 H new ATOM 0 H2 ARG A 1 0.675 4.284 4.282 1.00 11.00 H new ATOM 0 H3 ARG A 1 2.119 3.430 4.023 1.00 11.00 H new ATOM 0 HA ARG A 1 1.026 4.503 1.642 1.00 3.05 H new ATOM 0 HB2 ARG A 1 2.737 2.444 2.374 1.00 63.51 H new ATOM 0 HB3 ARG A 1 1.271 1.571 1.973 1.00 63.51 H new ATOM 0 HG2 ARG A 1 1.327 2.206 -0.268 1.00 15.45 H new ATOM 0 HG3 ARG A 1 2.090 3.747 0.071 1.00 15.45 H new ATOM 0 HD2 ARG A 1 4.266 2.729 0.348 1.00 74.13 H new ATOM 0 HD3 ARG A 1 3.586 1.116 0.443 1.00 74.13 H new ATOM 0 HE ARG A 1 3.370 1.047 -1.916 1.00 4.54 H new ATOM 0 HH11 ARG A 1 4.215 4.343 -0.828 1.00 24.14 H new ATOM 0 HH12 ARG A 1 4.564 4.918 -2.461 1.00 24.14 H new ATOM 0 HH21 ARG A 1 3.818 1.792 -3.988 1.00 61.35 H new ATOM 0 HH22 ARG A 1 4.336 3.459 -4.259 1.00 61.35 H new ATOM 24 N ARG A 2 -1.089 2.910 1.343 1.00 41.43 N ATOM 25 CA ARG A 2 -2.474 2.466 1.321 1.00 63.22 C ATOM 26 C ARG A 2 -2.657 1.351 0.290 1.00 1.13 C ATOM 27 O ARG A 2 -3.655 1.323 -0.429 1.00 64.44 O ATOM 28 CB ARG A 2 -3.418 3.623 0.985 1.00 43.10 C ATOM 29 CG ARG A 2 -3.843 4.368 2.251 1.00 31.32 C ATOM 30 CD ARG A 2 -2.998 5.628 2.456 1.00 40.13 C ATOM 31 NE ARG A 2 -3.384 6.296 3.719 1.00 73.30 N ATOM 32 CZ ARG A 2 -2.989 7.539 4.070 1.00 61.02 C ATOM 33 NH1 ARG A 2 -2.194 8.260 3.252 1.00 71.34 N ATOM 34 NH2 ARG A 2 -3.393 8.038 5.222 1.00 73.11 N ATOM 0 H ARG A 2 -0.640 2.955 0.428 1.00 41.43 H new ATOM 0 HA ARG A 2 -2.718 2.090 2.315 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -2.924 4.313 0.301 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -4.299 3.240 0.471 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -4.896 4.640 2.181 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -3.740 3.712 3.115 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -1.940 5.366 2.482 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -3.137 6.310 1.617 1.00 40.13 H new ATOM 0 HE ARG A 2 -3.986 5.786 4.365 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -1.887 7.867 2.362 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -1.900 9.198 3.524 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -3.995 7.487 5.834 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -3.103 8.975 5.501 1.00 73.11 H new ATOM 47 N SER A 3 -1.679 0.459 0.251 1.00 44.33 N ATOM 48 CA SER A 3 -1.720 -0.656 -0.681 1.00 53.52 C ATOM 49 C SER A 3 -1.901 -1.969 0.083 1.00 64.14 C ATOM 50 O SER A 3 -2.364 -2.960 -0.480 1.00 44.14 O ATOM 51 CB SER A 3 -0.452 -0.709 -1.534 1.00 21.51 C ATOM 52 OG SER A 3 -0.704 -1.229 -2.835 1.00 64.01 O ATOM 0 H SER A 3 -0.853 0.485 0.849 1.00 44.33 H new ATOM 0 HA SER A 3 -2.568 -0.511 -1.350 1.00 53.52 H new ATOM 0 HB2 SER A 3 -0.031 0.293 -1.620 1.00 21.51 H new ATOM 0 HB3 SER A 3 0.295 -1.327 -1.035 1.00 21.51 H new ATOM 0 HG SER A 3 0.131 -1.245 -3.348 1.00 64.01 H new ATOM 58 N ARG A 4 -1.528 -1.935 1.353 1.00 13.22 N ATOM 59 CA ARG A 4 -1.642 -3.111 2.200 1.00 4.11 C ATOM 60 C ARG A 4 -3.007 -3.134 2.891 1.00 41.40 C ATOM 61 O ARG A 4 -3.474 -4.191 3.314 1.00 54.52 O ATOM 62 CB ARG A 4 -0.540 -3.135 3.261 1.00 61.45 C ATOM 63 CG ARG A 4 0.683 -3.908 2.763 1.00 71.32 C ATOM 64 CD ARG A 4 1.316 -4.720 3.894 1.00 31.44 C ATOM 65 NE ARG A 4 1.436 -3.887 5.111 1.00 64.34 N ATOM 66 CZ ARG A 4 2.397 -2.958 5.301 1.00 31.53 C ATOM 67 NH1 ARG A 4 3.333 -2.737 4.354 1.00 12.51 N ATOM 68 NH2 ARG A 4 2.408 -2.270 6.427 1.00 73.10 N ATOM 0 H ARG A 4 -1.146 -1.111 1.817 1.00 13.22 H new ATOM 0 HA ARG A 4 -1.536 -3.990 1.565 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -0.252 -2.115 3.514 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -0.919 -3.595 4.174 1.00 61.45 H new ATOM 0 HG2 ARG A 4 0.391 -4.574 1.952 1.00 71.32 H new ATOM 0 HG3 ARG A 4 1.416 -3.212 2.356 1.00 71.32 H new ATOM 0 HD2 ARG A 4 0.709 -5.600 4.105 1.00 31.44 H new ATOM 0 HD3 ARG A 4 2.300 -5.077 3.590 1.00 31.44 H new ATOM 0 HE ARG A 4 0.750 -4.023 5.853 1.00 64.34 H new ATOM 0 HH11 ARG A 4 3.318 -3.274 3.487 1.00 12.51 H new ATOM 0 HH12 ARG A 4 4.056 -2.033 4.506 1.00 12.51 H new ATOM 0 HH21 ARG A 4 1.697 -2.444 7.138 1.00 73.10 H new ATOM 0 HH22 ARG A 4 3.127 -1.564 6.587 1.00 73.10 H new ATOM 81 N LYS A 5 -3.608 -1.957 2.986 1.00 31.13 N ATOM 82 CA LYS A 5 -4.909 -1.830 3.620 1.00 25.30 C ATOM 83 C LYS A 5 -5.999 -1.867 2.546 1.00 52.43 C ATOM 84 O LYS A 5 -7.104 -1.370 2.762 1.00 44.23 O ATOM 85 CB LYS A 5 -4.956 -0.581 4.502 1.00 65.21 C ATOM 86 CG LYS A 5 -4.264 -0.830 5.842 1.00 51.12 C ATOM 87 CD LYS A 5 -4.958 -0.062 6.969 1.00 42.22 C ATOM 88 CE LYS A 5 -4.561 -0.619 8.337 1.00 72.30 C ATOM 89 NZ LYS A 5 -5.381 -1.805 8.672 1.00 50.31 N ATOM 0 H LYS A 5 -3.218 -1.083 2.634 1.00 31.13 H new ATOM 0 HA LYS A 5 -5.091 -2.671 4.290 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -4.473 0.250 3.988 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -5.993 -0.291 4.672 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -4.271 -1.897 6.066 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -3.220 -0.524 5.778 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -4.693 0.994 6.911 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -6.039 -0.126 6.846 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -3.505 -0.889 8.334 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -4.692 0.148 9.100 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -5.098 -2.170 9.604 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -6.386 -1.537 8.695 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -5.236 -2.542 7.953 1.00 50.31 H new ATOM 102 N ASN A 6 -5.651 -2.459 1.414 1.00 23.22 N ATOM 103 CA ASN A 6 -6.585 -2.566 0.306 1.00 41.53 C ATOM 104 C ASN A 6 -7.108 -4.001 0.224 1.00 3.14 C ATOM 105 O ASN A 6 -6.611 -4.803 -0.565 1.00 51.33 O ATOM 106 CB ASN A 6 -5.905 -2.234 -1.023 1.00 43.31 C ATOM 107 CG ASN A 6 -6.182 -0.785 -1.433 1.00 34.01 C ATOM 108 OD1 ASN A 6 -5.281 0.016 -1.621 1.00 44.12 O ATOM 109 ND2 ASN A 6 -7.473 -0.496 -1.559 1.00 51.31 N ATOM 0 H ASN A 6 -4.734 -2.870 1.240 1.00 23.22 H new ATOM 0 HA ASN A 6 -7.397 -1.860 0.480 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -4.830 -2.392 -0.935 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -6.264 -2.910 -1.799 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -7.761 0.445 -1.828 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -8.176 -1.215 -1.386 1.00 51.31 H new ATOM 116 N GLY A 7 -8.105 -4.284 1.050 1.00 4.03 N ATOM 117 CA GLY A 7 -8.700 -5.608 1.081 1.00 10.12 C ATOM 118 C GLY A 7 -9.362 -5.882 2.433 1.00 55.24 C ATOM 119 O GLY A 7 -10.417 -6.508 2.497 1.00 35.53 O ATOM 0 H GLY A 7 -8.516 -3.617 1.704 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -9.440 -5.696 0.286 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -7.934 -6.359 0.889 1.00 10.12 H new ATOM 123 N ILE A 8 -8.711 -5.398 3.482 1.00 13.44 N ATOM 124 CA ILE A 8 -9.222 -5.583 4.829 1.00 34.31 C ATOM 125 C ILE A 8 -9.584 -4.219 5.424 1.00 71.33 C ATOM 126 O ILE A 8 -10.560 -4.100 6.162 1.00 42.31 O ATOM 127 CB ILE A 8 -8.226 -6.378 5.676 1.00 64.54 C ATOM 128 CG1 ILE A 8 -8.953 -7.333 6.623 1.00 4.34 C ATOM 129 CG2 ILE A 8 -7.273 -5.442 6.424 1.00 1.41 C ATOM 130 CD1 ILE A 8 -8.987 -8.752 6.052 1.00 60.33 C ATOM 0 H ILE A 8 -7.835 -4.879 3.425 1.00 13.44 H new ATOM 0 HA ILE A 8 -10.136 -6.177 4.812 1.00 34.31 H new ATOM 0 HB ILE A 8 -7.619 -6.988 5.008 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -8.454 -7.339 7.592 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -9.971 -6.980 6.790 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -6.575 -6.032 7.018 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -6.718 -4.839 5.706 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -7.846 -4.788 7.081 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -9.510 -9.411 6.745 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -9.508 -8.746 5.094 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -7.968 -9.111 5.909 1.00 60.33 H new ATOM 142 N GLY A 9 -8.777 -3.226 5.079 1.00 23.40 N ATOM 143 CA GLY A 9 -9.000 -1.877 5.570 1.00 64.01 C ATOM 144 C GLY A 9 -10.269 -1.276 4.962 1.00 23.31 C ATOM 145 O GLY A 9 -10.912 -0.424 5.575 1.00 23.42 O ATOM 0 H GLY A 9 -7.968 -3.329 4.466 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -9.084 -1.891 6.657 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -8.143 -1.250 5.325 1.00 64.01 H new ATOM 149 N TYR A 10 -10.593 -1.742 3.765 1.00 32.14 N ATOM 150 CA TYR A 10 -11.773 -1.261 3.068 1.00 31.33 C ATOM 151 C TYR A 10 -13.051 -1.770 3.738 1.00 62.51 C ATOM 152 O TYR A 10 -14.076 -1.088 3.727 1.00 4.42 O ATOM 153 CB TYR A 10 -11.691 -1.835 1.652 1.00 75.02 C ATOM 154 CG TYR A 10 -12.501 -3.117 1.453 1.00 35.32 C ATOM 155 CD1 TYR A 10 -13.880 -3.072 1.472 1.00 11.53 C ATOM 156 CD2 TYR A 10 -11.853 -4.320 1.253 1.00 52.11 C ATOM 157 CE1 TYR A 10 -14.643 -4.278 1.284 1.00 34.52 C ATOM 158 CE2 TYR A 10 -12.617 -5.526 1.065 1.00 55.12 C ATOM 159 CZ TYR A 10 -13.974 -5.446 1.090 1.00 42.22 C ATOM 160 OH TYR A 10 -14.694 -6.585 0.912 1.00 65.41 O ATOM 0 H TYR A 10 -10.058 -2.448 3.260 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.805 -0.172 3.076 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -12.041 -1.083 0.945 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -10.647 -2.036 1.412 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -14.387 -2.131 1.628 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -10.774 -4.356 1.238 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -15.723 -4.256 1.297 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -12.123 -6.473 0.908 1.00 55.12 H new ATOM 0 HH TYR A 10 -14.084 -7.341 0.784 1.00 65.41 H new ATOM 170 N ALA A 11 -12.949 -2.962 4.305 1.00 62.43 N ATOM 171 CA ALA A 11 -14.084 -3.570 4.979 1.00 51.34 C ATOM 172 C ALA A 11 -14.525 -2.672 6.137 1.00 31.44 C ATOM 173 O ALA A 11 -15.714 -2.397 6.295 1.00 51.04 O ATOM 174 CB ALA A 11 -13.707 -4.978 5.445 1.00 34.10 C ATOM 0 H ALA A 11 -12.098 -3.524 4.312 1.00 62.43 H new ATOM 0 HA ALA A 11 -14.928 -3.667 4.297 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.558 -5.434 5.951 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -13.429 -5.584 4.583 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -12.864 -4.920 6.134 1.00 34.10 H new ATOM 180 N ILE A 12 -13.545 -2.240 6.915 1.00 10.41 N ATOM 181 CA ILE A 12 -13.816 -1.378 8.054 1.00 0.11 C ATOM 182 C ILE A 12 -14.149 0.029 7.555 1.00 73.14 C ATOM 183 O ILE A 12 -15.081 0.663 8.048 1.00 4.51 O ATOM 184 CB ILE A 12 -12.654 -1.420 9.047 1.00 54.43 C ATOM 185 CG1 ILE A 12 -13.154 -1.253 10.484 1.00 15.21 C ATOM 186 CG2 ILE A 12 -11.588 -0.382 8.687 1.00 35.32 C ATOM 187 CD1 ILE A 12 -13.619 0.182 10.740 1.00 12.32 C ATOM 0 H ILE A 12 -12.561 -2.470 6.780 1.00 10.41 H new ATOM 0 HA ILE A 12 -14.686 -1.736 8.604 1.00 0.11 H new ATOM 0 HB ILE A 12 -12.184 -2.401 8.982 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -13.976 -1.944 10.669 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -12.358 -1.511 11.182 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -10.773 -0.432 9.409 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -11.202 -0.588 7.689 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -12.029 0.615 8.707 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -13.969 0.273 11.768 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -12.788 0.868 10.578 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -14.432 0.428 10.057 1.00 12.32 H new ATOM 199 N GLY A 13 -13.370 0.476 6.581 1.00 42.02 N ATOM 200 CA GLY A 13 -13.570 1.798 6.009 1.00 33.53 C ATOM 201 C GLY A 13 -14.958 1.915 5.375 1.00 10.52 C ATOM 202 O GLY A 13 -15.518 3.008 5.299 1.00 23.01 O ATOM 0 H GLY A 13 -12.599 -0.053 6.173 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -13.455 2.555 6.785 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.805 1.993 5.257 1.00 33.53 H new ATOM 206 N TYR A 14 -15.471 0.776 4.935 1.00 14.02 N ATOM 207 CA TYR A 14 -16.781 0.738 4.309 1.00 70.43 C ATOM 208 C TYR A 14 -17.881 1.072 5.320 1.00 14.24 C ATOM 209 O TYR A 14 -18.737 1.916 5.057 1.00 60.31 O ATOM 210 CB TYR A 14 -16.974 -0.698 3.820 1.00 14.31 C ATOM 211 CG TYR A 14 -18.439 -1.117 3.681 1.00 4.42 C ATOM 212 CD1 TYR A 14 -19.238 -0.530 2.722 1.00 53.34 C ATOM 213 CD2 TYR A 14 -18.962 -2.083 4.518 1.00 41.55 C ATOM 214 CE1 TYR A 14 -20.616 -0.925 2.592 1.00 41.30 C ATOM 215 CE2 TYR A 14 -20.340 -2.479 4.388 1.00 55.51 C ATOM 216 CZ TYR A 14 -21.100 -1.879 3.432 1.00 42.45 C ATOM 217 OH TYR A 14 -22.402 -2.253 3.309 1.00 60.40 O ATOM 0 H TYR A 14 -15.003 -0.128 5.000 1.00 14.02 H new ATOM 0 HA TYR A 14 -16.841 1.466 3.500 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -16.481 -0.811 2.854 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.477 -1.377 4.513 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -18.829 0.226 2.068 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -18.337 -2.541 5.270 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -21.251 -0.474 1.844 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -20.761 -3.235 5.034 1.00 55.51 H new ATOM 0 HH TYR A 14 -22.608 -2.943 3.973 1.00 60.40 H new ATOM 227 N ALA A 15 -17.823 0.391 6.455 1.00 33.33 N ATOM 228 CA ALA A 15 -18.803 0.605 7.506 1.00 61.23 C ATOM 229 C ALA A 15 -18.566 1.972 8.150 1.00 51.23 C ATOM 230 O ALA A 15 -19.491 2.774 8.271 1.00 13.42 O ATOM 231 CB ALA A 15 -18.722 -0.539 8.520 1.00 42.44 C ATOM 0 H ALA A 15 -17.113 -0.309 6.670 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.812 0.606 7.094 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -19.457 -0.379 9.309 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.928 -1.485 8.019 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -17.723 -0.569 8.956 1.00 42.44 H new ATOM 237 N PHE A 16 -17.321 2.197 8.544 1.00 72.32 N ATOM 238 CA PHE A 16 -16.950 3.454 9.172 1.00 10.04 C ATOM 239 C PHE A 16 -17.312 4.641 8.277 1.00 61.43 C ATOM 240 O PHE A 16 -18.020 5.552 8.704 1.00 11.24 O ATOM 241 CB PHE A 16 -15.434 3.423 9.372 1.00 75.50 C ATOM 242 CG PHE A 16 -14.962 4.102 10.660 1.00 65.01 C ATOM 243 CD1 PHE A 16 -15.491 5.300 11.031 1.00 2.10 C ATOM 244 CD2 PHE A 16 -14.016 3.507 11.434 1.00 14.42 C ATOM 245 CE1 PHE A 16 -15.053 5.929 12.226 1.00 4.54 C ATOM 246 CE2 PHE A 16 -13.579 4.136 12.629 1.00 32.25 C ATOM 247 CZ PHE A 16 -14.106 5.334 13.001 1.00 75.03 C ATOM 0 H PHE A 16 -16.556 1.530 8.440 1.00 72.32 H new ATOM 0 HA PHE A 16 -17.482 3.571 10.116 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -15.100 2.386 9.377 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -14.956 3.908 8.521 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -16.244 5.772 10.417 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -13.597 2.556 11.140 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -15.472 6.880 12.520 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -12.827 3.663 13.244 1.00 32.25 H new ATOM 0 HZ PHE A 16 -13.773 5.812 13.910 1.00 75.03 H new ATOM 257 N GLY A 17 -16.808 4.593 7.053 1.00 31.25 N ATOM 258 CA GLY A 17 -17.069 5.653 6.094 1.00 1.51 C ATOM 259 C GLY A 17 -18.558 5.727 5.749 1.00 71.55 C ATOM 260 O GLY A 17 -19.052 6.773 5.333 1.00 12.31 O ATOM 0 H GLY A 17 -16.220 3.837 6.703 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -16.739 6.608 6.503 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.490 5.478 5.187 1.00 1.51 H new ATOM 264 N ALA A 18 -19.232 4.601 5.934 1.00 10.12 N ATOM 265 CA ALA A 18 -20.655 4.524 5.647 1.00 31.33 C ATOM 266 C ALA A 18 -21.430 5.284 6.726 1.00 53.22 C ATOM 267 O ALA A 18 -22.341 6.049 6.418 1.00 31.25 O ATOM 268 CB ALA A 18 -21.077 3.057 5.550 1.00 62.04 C ATOM 0 H ALA A 18 -18.819 3.734 6.279 1.00 10.12 H new ATOM 0 HA ALA A 18 -20.880 4.992 4.689 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -22.144 2.999 5.335 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -20.519 2.570 4.751 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -20.870 2.555 6.495 1.00 62.04 H new ATOM 274 N VAL A 19 -21.038 5.046 7.969 1.00 75.24 N ATOM 275 CA VAL A 19 -21.684 5.699 9.096 1.00 21.44 C ATOM 276 C VAL A 19 -21.254 7.166 9.144 1.00 20.13 C ATOM 277 O VAL A 19 -22.037 8.033 9.529 1.00 40.13 O ATOM 278 CB VAL A 19 -21.373 4.941 10.387 1.00 35.54 C ATOM 279 CG1 VAL A 19 -21.938 3.520 10.341 1.00 33.10 C ATOM 280 CG2 VAL A 19 -19.868 4.924 10.664 1.00 4.32 C ATOM 0 H VAL A 19 -20.281 4.410 8.221 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.768 5.682 8.979 1.00 21.44 H new ATOM 0 HB VAL A 19 -21.860 5.467 11.208 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -21.702 3.004 11.272 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.020 3.562 10.214 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.495 2.979 9.504 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -19.674 4.379 11.588 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -19.352 4.434 9.838 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.505 5.947 10.763 1.00 4.32 H new ATOM 290 N GLU A 20 -20.011 7.399 8.748 1.00 53.44 N ATOM 291 CA GLU A 20 -19.468 8.747 8.741 1.00 24.40 C ATOM 292 C GLU A 20 -20.151 9.590 7.664 1.00 34.13 C ATOM 293 O GLU A 20 -20.311 10.799 7.824 1.00 2.22 O ATOM 294 CB GLU A 20 -17.951 8.726 8.541 1.00 23.33 C ATOM 295 CG GLU A 20 -17.254 8.022 9.708 1.00 70.53 C ATOM 296 CD GLU A 20 -16.846 9.026 10.788 1.00 11.13 C ATOM 297 OE1 GLU A 20 -17.361 8.969 11.914 1.00 71.23 O ATOM 298 OE2 GLU A 20 -15.958 9.888 10.424 1.00 34.11 O ATOM 0 H GLU A 20 -19.365 6.677 8.430 1.00 53.44 H new ATOM 0 HA GLU A 20 -19.668 9.202 9.711 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -17.711 8.216 7.608 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -17.578 9.746 8.452 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -17.920 7.273 10.136 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -16.372 7.494 9.345 1.00 70.53 H new ATOM 306 N ARG A 21 -20.537 8.918 6.589 1.00 31.12 N ATOM 307 CA ARG A 21 -21.201 9.590 5.484 1.00 13.02 C ATOM 308 C ARG A 21 -22.422 10.363 5.989 1.00 41.42 C ATOM 309 O ARG A 21 -22.731 11.441 5.485 1.00 24.24 O ATOM 310 CB ARG A 21 -21.645 8.589 4.417 1.00 43.11 C ATOM 311 CG ARG A 21 -20.991 8.900 3.068 1.00 43.42 C ATOM 312 CD ARG A 21 -20.935 7.651 2.185 1.00 4.14 C ATOM 313 NE ARG A 21 -22.270 7.016 2.122 1.00 25.42 N ATOM 314 CZ ARG A 21 -22.641 6.127 1.175 1.00 62.14 C ATOM 315 NH1 ARG A 21 -21.778 5.761 0.203 1.00 72.23 N ATOM 316 NH2 ARG A 21 -23.860 5.622 1.214 1.00 31.42 N ATOM 0 H ARG A 21 -20.403 7.915 6.460 1.00 31.12 H new ATOM 0 HA ARG A 21 -20.486 10.283 5.040 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -21.381 7.578 4.729 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -22.730 8.618 4.315 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -21.552 9.684 2.560 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -19.983 9.282 3.228 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -20.603 7.919 1.182 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -20.206 6.946 2.584 1.00 4.14 H new ATOM 0 HE ARG A 21 -22.952 7.265 2.838 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -20.838 6.156 0.180 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -22.066 5.089 -0.508 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -24.506 5.904 1.951 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -24.156 4.950 0.507 1.00 31.42 H new ATOM 329 N ALA A 22 -23.084 9.780 6.978 1.00 25.01 N ATOM 330 CA ALA A 22 -24.263 10.399 7.556 1.00 13.32 C ATOM 331 C ALA A 22 -23.844 11.624 8.373 1.00 3.22 C ATOM 332 O ALA A 22 -24.616 12.569 8.523 1.00 34.04 O ATOM 333 CB ALA A 22 -25.020 9.369 8.397 1.00 13.24 C ATOM 0 H ALA A 22 -22.825 8.885 7.393 1.00 25.01 H new ATOM 0 HA ALA A 22 -24.939 10.741 6.772 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -25.905 9.834 8.831 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -25.322 8.534 7.765 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -24.373 9.005 9.195 1.00 13.24 H new ATOM 339 N VAL A 23 -22.621 11.567 8.878 1.00 25.41 N ATOM 340 CA VAL A 23 -22.089 12.659 9.675 1.00 13.32 C ATOM 341 C VAL A 23 -21.639 13.789 8.748 1.00 62.22 C ATOM 342 O VAL A 23 -21.792 14.964 9.076 1.00 41.33 O ATOM 343 CB VAL A 23 -20.966 12.147 10.581 1.00 61.24 C ATOM 344 CG1 VAL A 23 -20.042 13.290 11.006 1.00 13.45 C ATOM 345 CG2 VAL A 23 -21.537 11.421 11.802 1.00 40.44 C ATOM 0 H VAL A 23 -21.983 10.781 8.751 1.00 25.41 H new ATOM 0 HA VAL A 23 -22.860 13.063 10.331 1.00 13.32 H new ATOM 0 HB VAL A 23 -20.374 11.431 10.011 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -19.253 12.900 11.649 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -19.597 13.746 10.122 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -20.617 14.039 11.551 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -20.719 11.067 12.430 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -22.163 12.107 12.373 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -22.136 10.572 11.473 1.00 40.44 H new ATOM 355 N LEU A 24 -21.093 13.395 7.607 1.00 12.00 N ATOM 356 CA LEU A 24 -20.621 14.360 6.629 1.00 11.05 C ATOM 357 C LEU A 24 -21.765 14.720 5.680 1.00 5.54 C ATOM 358 O LEU A 24 -21.539 15.314 4.627 1.00 33.33 O ATOM 359 CB LEU A 24 -19.373 13.834 5.917 1.00 25.20 C ATOM 360 CG LEU A 24 -18.285 13.243 6.817 1.00 52.31 C ATOM 361 CD1 LEU A 24 -17.024 12.919 6.014 1.00 60.34 C ATOM 362 CD2 LEU A 24 -17.990 14.167 8.000 1.00 44.02 C ATOM 0 H LEU A 24 -20.967 12.419 7.338 1.00 12.00 H new ATOM 0 HA LEU A 24 -20.314 15.282 7.122 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -19.681 13.070 5.204 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -18.937 14.650 5.341 1.00 25.20 H new ATOM 0 HG LEU A 24 -18.655 12.303 7.227 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -16.267 12.501 6.678 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -17.264 12.195 5.236 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -16.640 13.830 5.556 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -17.214 13.723 8.623 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -17.650 15.134 7.630 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -18.896 14.303 8.591 1.00 44.02 H new ATOM 374 N GLY A 25 -22.968 14.345 6.086 1.00 31.43 N ATOM 375 CA GLY A 25 -24.149 14.621 5.285 1.00 73.02 C ATOM 376 C GLY A 25 -24.205 16.096 4.882 1.00 31.34 C ATOM 377 O GLY A 25 -24.660 16.427 3.788 1.00 12.43 O ATOM 0 H GLY A 25 -23.151 13.852 6.960 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -24.141 13.996 4.392 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -25.045 14.360 5.849 1.00 73.02 H new ATOM 381 N GLY A 26 -23.736 16.942 5.787 1.00 0.50 N ATOM 382 CA GLY A 26 -23.726 18.373 5.539 1.00 61.40 C ATOM 383 C GLY A 26 -23.933 19.156 6.837 1.00 23.03 C ATOM 384 O GLY A 26 -25.040 19.198 7.372 1.00 15.52 O ATOM 0 H GLY A 26 -23.360 16.664 6.693 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -22.778 18.660 5.084 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -24.511 18.628 4.827 1.00 61.40 H new ATOM 388 N SER A 27 -22.849 19.757 7.307 1.00 13.12 N ATOM 389 CA SER A 27 -22.898 20.536 8.532 1.00 34.11 C ATOM 390 C SER A 27 -21.649 21.412 8.645 1.00 13.05 C ATOM 391 O SER A 27 -20.545 20.970 8.329 1.00 33.04 O ATOM 392 CB SER A 27 -23.022 19.629 9.758 1.00 4.33 C ATOM 393 OG SER A 27 -22.302 18.410 9.594 1.00 0.23 O ATOM 0 H SER A 27 -21.932 19.720 6.861 1.00 13.12 H new ATOM 0 HA SER A 27 -23.781 21.175 8.496 1.00 34.11 H new ATOM 0 HB2 SER A 27 -22.650 20.155 10.637 1.00 4.33 H new ATOM 0 HB3 SER A 27 -24.074 19.407 9.941 1.00 4.33 H new ATOM 0 HG SER A 27 -22.404 17.859 10.398 1.00 0.23 H new ATOM 399 N ARG A 28 -21.864 22.639 9.097 1.00 70.33 N ATOM 400 CA ARG A 28 -20.769 23.581 9.256 1.00 43.53 C ATOM 401 C ARG A 28 -21.056 24.538 10.414 1.00 22.32 C ATOM 402 O ARG A 28 -22.120 25.153 10.468 1.00 72.04 O ATOM 403 CB ARG A 28 -20.550 24.392 7.976 1.00 60.53 C ATOM 404 CG ARG A 28 -21.652 25.438 7.795 1.00 63.52 C ATOM 405 CD ARG A 28 -21.235 26.782 8.396 1.00 24.21 C ATOM 406 NE ARG A 28 -22.435 27.583 8.727 1.00 52.41 N ATOM 407 CZ ARG A 28 -22.424 28.918 8.925 1.00 1.45 C ATOM 408 NH1 ARG A 28 -21.271 29.615 8.827 1.00 72.51 N ATOM 409 NH2 ARG A 28 -23.555 29.532 9.215 1.00 75.44 N ATOM 0 H ARG A 28 -22.781 23.003 9.358 1.00 70.33 H new ATOM 0 HA ARG A 28 -19.867 23.008 9.469 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -19.579 24.885 8.015 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -20.534 23.723 7.116 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -21.870 25.562 6.734 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -22.569 25.091 8.271 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -20.638 26.619 9.293 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -20.608 27.326 7.690 1.00 24.21 H new ATOM 0 HE ARG A 28 -23.327 27.095 8.811 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -20.401 29.133 8.602 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -21.270 30.624 8.978 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -24.421 28.998 9.287 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -23.563 30.541 9.367 1.00 75.44 H new ATOM 422 N ASP A 29 -20.088 24.635 11.314 1.00 43.15 N ATOM 423 CA ASP A 29 -20.223 25.506 12.468 1.00 14.34 C ATOM 424 C ASP A 29 -18.834 25.936 12.942 1.00 64.13 C ATOM 425 O ASP A 29 -18.550 25.921 14.140 1.00 34.24 O ATOM 426 CB ASP A 29 -20.916 24.784 13.626 1.00 21.22 C ATOM 427 CG ASP A 29 -22.392 24.459 13.394 1.00 54.34 C ATOM 428 OD1 ASP A 29 -23.118 25.218 12.734 1.00 54.13 O ATOM 429 OD2 ASP A 29 -22.800 23.360 13.933 1.00 74.13 O ATOM 0 H ASP A 29 -19.207 24.124 11.267 1.00 43.15 H new ATOM 0 HA ASP A 29 -20.821 26.368 12.172 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -20.382 23.855 13.827 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -20.831 25.400 14.521 1.00 21.22 H new ATOM 435 N TYR A 30 -18.003 26.309 11.979 1.00 41.51 N ATOM 436 CA TYR A 30 -16.650 26.742 12.284 1.00 11.53 C ATOM 437 C TYR A 30 -16.131 27.708 11.217 1.00 53.13 C ATOM 438 O TYR A 30 -15.870 27.306 10.084 1.00 73.45 O ATOM 439 CB TYR A 30 -15.790 25.477 12.272 1.00 62.12 C ATOM 440 CG TYR A 30 -15.958 24.599 13.514 1.00 0.24 C ATOM 441 CD1 TYR A 30 -16.051 25.180 14.762 1.00 52.24 C ATOM 442 CD2 TYR A 30 -16.016 23.227 13.386 1.00 44.31 C ATOM 443 CE1 TYR A 30 -16.209 24.355 15.931 1.00 64.24 C ATOM 444 CE2 TYR A 30 -16.174 22.401 14.555 1.00 70.11 C ATOM 445 CZ TYR A 30 -16.262 23.005 15.770 1.00 33.21 C ATOM 446 OH TYR A 30 -16.411 22.225 16.874 1.00 50.52 O ATOM 0 H TYR A 30 -18.241 26.320 10.987 1.00 41.51 H new ATOM 0 HA TYR A 30 -16.619 27.259 13.243 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -16.038 24.890 11.388 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -14.742 25.763 12.181 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -16.005 26.254 14.862 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -15.943 22.772 12.409 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -16.284 24.797 16.913 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -16.222 21.326 14.469 1.00 70.11 H new ATOM 0 HH TYR A 30 -16.434 21.282 16.608 1.00 50.52 H new ATOM 456 N ASN A 31 -15.996 28.965 11.616 1.00 24.23 N ATOM 457 CA ASN A 31 -15.512 29.991 10.709 1.00 24.22 C ATOM 458 C ASN A 31 -14.527 30.897 11.449 1.00 75.13 C ATOM 459 O ASN A 31 -14.922 31.908 12.028 1.00 72.02 O ATOM 460 CB ASN A 31 -16.662 30.861 10.198 1.00 4.34 C ATOM 461 CG ASN A 31 -16.302 31.515 8.863 1.00 24.52 C ATOM 462 OD1 ASN A 31 -15.827 32.638 8.800 1.00 4.53 O ATOM 463 ND2 ASN A 31 -16.556 30.755 7.801 1.00 11.34 N ATOM 0 H ASN A 31 -16.214 29.296 12.556 1.00 24.23 H new ATOM 0 HA ASN A 31 -15.032 29.496 9.865 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -17.558 30.252 10.079 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -16.895 31.631 10.933 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -16.353 31.103 6.864 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -16.954 29.824 7.924 1.00 11.34 H new ATOM 470 N LYS A 32 -13.262 30.503 11.407 1.00 20.01 N ATOM 471 CA LYS A 32 -12.218 31.268 12.067 1.00 20.33 C ATOM 472 C LYS A 32 -12.320 31.064 13.579 1.00 41.32 C ATOM 473 O LYS A 32 -11.983 29.996 14.089 1.00 2.20 O ATOM 474 CB LYS A 32 -12.276 32.735 11.638 1.00 1.13 C ATOM 475 CG LYS A 32 -10.871 33.300 11.422 1.00 15.21 C ATOM 476 CD LYS A 32 -10.012 33.127 12.676 1.00 71.15 C ATOM 477 CE LYS A 32 -8.527 33.314 12.354 1.00 1.35 C ATOM 478 NZ LYS A 32 -7.795 33.797 13.546 1.00 64.44 N ATOM 0 H LYS A 32 -12.937 29.664 10.926 1.00 20.01 H new ATOM 0 HA LYS A 32 -11.234 30.910 11.763 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -12.854 32.826 10.718 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -12.794 33.320 12.398 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -10.398 32.795 10.580 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -10.936 34.357 11.164 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -10.317 33.850 13.433 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -10.174 32.135 13.098 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -8.100 32.370 12.016 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -8.413 34.026 11.537 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -6.789 33.919 13.310 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -8.192 34.709 13.851 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -7.889 33.104 14.316 1.00 64.44 H new TER 491 LYS A 32