USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 262 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 156:sc= 1.56 (180deg=0.177) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -170:sc= -0.845 USER MOD Single : A 25 ASN : amide:sc= -3.48! C(o=-3.5!,f=-10!) USER MOD Single : A 27 TYR OH : rot 151:sc= -0.38 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.996 2.248 3.634 1.00 74.40 N ATOM 2 CA CYS A 1 -1.823 3.050 3.640 1.00 21.10 C ATOM 3 C CYS A 1 -2.049 4.288 2.827 1.00 55.33 C ATOM 4 O CYS A 1 -1.705 4.352 1.645 1.00 31.13 O ATOM 5 CB CYS A 1 -0.635 2.251 3.119 1.00 63.21 C ATOM 6 SG CYS A 1 -0.324 0.688 4.019 1.00 24.35 S ATOM 0 H3 CYS A 1 -2.741 1.258 3.825 1.00 74.40 H new ATOM 0 HA CYS A 1 -1.597 3.352 4.663 1.00 21.10 H new ATOM 0 HB2 CYS A 1 -0.799 2.023 2.066 1.00 63.21 H new ATOM 0 HB3 CYS A 1 0.259 2.873 3.175 1.00 63.21 H new ATOM 11 N GLU A 2 -2.704 5.235 3.429 1.00 72.21 N ATOM 12 CA GLU A 2 -3.003 6.465 2.772 1.00 33.32 C ATOM 13 C GLU A 2 -1.914 7.476 2.980 1.00 74.13 C ATOM 14 O GLU A 2 -1.241 7.493 4.020 1.00 52.10 O ATOM 15 CB GLU A 2 -4.354 7.008 3.210 1.00 70.51 C ATOM 16 CG GLU A 2 -5.518 6.180 2.701 1.00 14.31 C ATOM 17 CD GLU A 2 -5.489 6.042 1.200 1.00 62.03 C ATOM 18 OE1 GLU A 2 -5.707 7.048 0.493 1.00 23.41 O1- ATOM 19 OE2 GLU A 2 -5.212 4.938 0.696 1.00 44.14 O ATOM 0 H GLU A 2 -3.044 5.174 4.389 1.00 72.21 H new ATOM 0 HA GLU A 2 -3.060 6.262 1.703 1.00 33.32 H new ATOM 0 HB2 GLU A 2 -4.389 7.044 4.299 1.00 70.51 H new ATOM 0 HB3 GLU A 2 -4.461 8.033 2.854 1.00 70.51 H new ATOM 0 HG2 GLU A 2 -5.489 5.191 3.158 1.00 14.31 H new ATOM 0 HG3 GLU A 2 -6.456 6.644 3.006 1.00 14.31 H new ATOM 26 N ALA A 3 -1.751 8.314 2.007 1.00 43.41 N ATOM 27 CA ALA A 3 -0.744 9.309 2.021 1.00 72.32 C ATOM 28 C ALA A 3 -1.260 10.518 2.744 1.00 31.02 C ATOM 29 O ALA A 3 -1.961 11.356 2.172 1.00 54.24 O ATOM 30 CB ALA A 3 -0.311 9.665 0.605 1.00 11.15 C ATOM 0 H ALA A 3 -2.329 8.321 1.167 1.00 43.41 H new ATOM 0 HA ALA A 3 0.133 8.926 2.542 1.00 72.32 H new ATOM 0 HB1 ALA A 3 0.463 10.431 0.643 1.00 11.15 H new ATOM 0 HB2 ALA A 3 0.082 8.777 0.110 1.00 11.15 H new ATOM 0 HB3 ALA A 3 -1.168 10.042 0.047 1.00 11.15 H new ATOM 36 N ILE A 4 -0.978 10.569 4.011 1.00 1.20 N ATOM 37 CA ILE A 4 -1.385 11.690 4.817 1.00 3.51 C ATOM 38 C ILE A 4 -0.276 12.711 4.730 1.00 71.31 C ATOM 39 O ILE A 4 -0.440 13.811 4.182 1.00 23.14 O ATOM 40 CB ILE A 4 -1.610 11.277 6.306 1.00 13.42 C ATOM 41 CG1 ILE A 4 -2.568 10.071 6.414 1.00 75.01 C ATOM 42 CG2 ILE A 4 -2.146 12.449 7.119 1.00 41.23 C ATOM 43 CD1 ILE A 4 -3.950 10.307 5.840 1.00 11.43 C ATOM 0 H ILE A 4 -0.465 9.845 4.515 1.00 1.20 H new ATOM 0 HA ILE A 4 -2.332 12.088 4.453 1.00 3.51 H new ATOM 0 HB ILE A 4 -0.643 10.982 6.715 1.00 13.42 H new ATOM 0 HG12 ILE A 4 -2.118 9.220 5.903 1.00 75.01 H new ATOM 0 HG13 ILE A 4 -2.668 9.796 7.464 1.00 75.01 H new ATOM 0 HG21 ILE A 4 -2.295 12.137 8.153 1.00 41.23 H new ATOM 0 HG22 ILE A 4 -1.431 13.271 7.087 1.00 41.23 H new ATOM 0 HG23 ILE A 4 -3.096 12.779 6.699 1.00 41.23 H new ATOM 0 HD11 ILE A 4 -4.553 9.407 5.960 1.00 11.43 H new ATOM 0 HD12 ILE A 4 -4.426 11.135 6.366 1.00 11.43 H new ATOM 0 HD13 ILE A 4 -3.867 10.549 4.781 1.00 11.43 H new ATOM 55 N TYR A 5 0.851 12.327 5.221 1.00 72.31 N ATOM 56 CA TYR A 5 2.034 13.117 5.109 1.00 71.54 C ATOM 57 C TYR A 5 2.835 12.552 3.957 1.00 61.01 C ATOM 58 O TYR A 5 3.478 13.280 3.197 1.00 34.14 O ATOM 59 CB TYR A 5 2.825 13.009 6.395 1.00 74.21 C ATOM 60 CG TYR A 5 4.013 13.927 6.474 1.00 11.41 C ATOM 61 CD1 TYR A 5 3.853 15.265 6.780 1.00 11.44 C ATOM 62 CD2 TYR A 5 5.294 13.456 6.251 1.00 73.45 C ATOM 63 CE1 TYR A 5 4.935 16.105 6.860 1.00 73.11 C ATOM 64 CE2 TYR A 5 6.377 14.287 6.333 1.00 1.11 C ATOM 65 CZ TYR A 5 6.194 15.611 6.637 1.00 1.42 C ATOM 66 OH TYR A 5 7.275 16.439 6.733 1.00 13.04 O ATOM 0 H TYR A 5 0.982 11.446 5.718 1.00 72.31 H new ATOM 0 HA TYR A 5 1.799 14.167 4.934 1.00 71.54 H new ATOM 0 HB2 TYR A 5 2.162 13.220 7.234 1.00 74.21 H new ATOM 0 HB3 TYR A 5 3.168 11.981 6.511 1.00 74.21 H new ATOM 0 HD1 TYR A 5 2.862 15.655 6.959 1.00 11.44 H new ATOM 0 HD2 TYR A 5 5.442 12.414 6.008 1.00 73.45 H new ATOM 0 HE1 TYR A 5 4.795 17.149 7.097 1.00 73.11 H new ATOM 0 HE2 TYR A 5 7.371 13.902 6.159 1.00 1.11 H new ATOM 0 HH TYR A 5 8.093 15.932 6.547 1.00 13.04 H new ATOM 76 N ALA A 6 2.732 11.248 3.826 1.00 31.12 N ATOM 77 CA ALA A 6 3.420 10.454 2.810 1.00 12.22 C ATOM 78 C ALA A 6 2.982 9.010 2.952 1.00 63.41 C ATOM 79 O ALA A 6 2.629 8.580 4.046 1.00 31.14 O ATOM 80 CB ALA A 6 4.938 10.541 2.978 1.00 33.35 C ATOM 0 H ALA A 6 2.148 10.683 4.442 1.00 31.12 H new ATOM 0 HA ALA A 6 3.165 10.841 1.824 1.00 12.22 H new ATOM 0 HB1 ALA A 6 5.424 9.941 2.209 1.00 33.35 H new ATOM 0 HB2 ALA A 6 5.256 11.579 2.883 1.00 33.35 H new ATOM 0 HB3 ALA A 6 5.217 10.165 3.962 1.00 33.35 H new ATOM 86 N ALA A 7 2.940 8.291 1.869 1.00 30.22 N ATOM 87 CA ALA A 7 2.593 6.893 1.920 1.00 51.04 C ATOM 88 C ALA A 7 3.827 6.085 2.329 1.00 51.30 C ATOM 89 O ALA A 7 4.944 6.435 1.934 1.00 63.51 O ATOM 90 CB ALA A 7 2.051 6.425 0.573 1.00 50.05 C ATOM 0 H ALA A 7 3.142 8.647 0.935 1.00 30.22 H new ATOM 0 HA ALA A 7 1.807 6.739 2.660 1.00 51.04 H new ATOM 0 HB1 ALA A 7 1.795 5.367 0.632 1.00 50.05 H new ATOM 0 HB2 ALA A 7 1.161 7.001 0.319 1.00 50.05 H new ATOM 0 HB3 ALA A 7 2.810 6.572 -0.196 1.00 50.05 H new ATOM 96 N PRO A 8 3.664 5.048 3.170 1.00 42.42 N ATOM 97 CA PRO A 8 4.772 4.161 3.548 1.00 52.14 C ATOM 98 C PRO A 8 5.389 3.503 2.308 1.00 45.50 C ATOM 99 O PRO A 8 4.672 2.973 1.462 1.00 63.22 O ATOM 100 CB PRO A 8 4.098 3.097 4.425 1.00 51.13 C ATOM 101 CG PRO A 8 2.854 3.742 4.923 1.00 35.22 C ATOM 102 CD PRO A 8 2.409 4.680 3.842 1.00 2.20 C ATOM 0 HA PRO A 8 5.580 4.690 4.053 1.00 52.14 H new ATOM 0 HB2 PRO A 8 3.874 2.197 3.852 1.00 51.13 H new ATOM 0 HB3 PRO A 8 4.745 2.797 5.250 1.00 51.13 H new ATOM 0 HG2 PRO A 8 2.086 2.997 5.133 1.00 35.22 H new ATOM 0 HG3 PRO A 8 3.039 4.279 5.853 1.00 35.22 H new ATOM 0 HD2 PRO A 8 1.712 4.200 3.155 1.00 2.20 H new ATOM 0 HD3 PRO A 8 1.902 5.553 4.252 1.00 2.20 H new ATOM 110 N LYS A 9 6.690 3.552 2.202 1.00 2.41 N ATOM 111 CA LYS A 9 7.395 3.013 1.053 1.00 31.14 C ATOM 112 C LYS A 9 7.657 1.534 1.257 1.00 2.14 C ATOM 113 O LYS A 9 7.870 1.078 2.392 1.00 41.33 O ATOM 114 CB LYS A 9 8.705 3.777 0.849 1.00 22.21 C ATOM 115 CG LYS A 9 8.482 5.263 0.652 1.00 55.45 C ATOM 116 CD LYS A 9 9.771 6.033 0.481 1.00 1.51 C ATOM 117 CE LYS A 9 9.476 7.515 0.297 1.00 24.40 C ATOM 118 NZ LYS A 9 10.702 8.322 0.145 1.00 74.41 N1+ ATOM 0 H LYS A 9 7.299 3.966 2.908 1.00 2.41 H new ATOM 0 HA LYS A 9 6.782 3.132 0.159 1.00 31.14 H new ATOM 0 HB2 LYS A 9 9.352 3.621 1.712 1.00 22.21 H new ATOM 0 HB3 LYS A 9 9.227 3.373 -0.018 1.00 22.21 H new ATOM 0 HG2 LYS A 9 7.853 5.418 -0.225 1.00 55.45 H new ATOM 0 HG3 LYS A 9 7.938 5.660 1.509 1.00 55.45 H new ATOM 0 HD2 LYS A 9 10.409 5.887 1.353 1.00 1.51 H new ATOM 0 HD3 LYS A 9 10.318 5.654 -0.382 1.00 1.51 H new ATOM 0 HE2 LYS A 9 8.845 7.650 -0.582 1.00 24.40 H new ATOM 0 HE3 LYS A 9 8.910 7.878 1.155 1.00 24.40 H new ATOM 0 HZ1 LYS A 9 10.446 9.323 0.023 1.00 74.41 H new ATOM 0 HZ2 LYS A 9 11.294 8.217 0.994 1.00 74.41 H new ATOM 0 HZ3 LYS A 9 11.231 7.996 -0.689 1.00 74.41 H new ATOM 132 N CYS A 10 7.658 0.790 0.193 1.00 0.32 N ATOM 133 CA CYS A 10 7.808 -0.636 0.287 1.00 20.40 C ATOM 134 C CYS A 10 8.933 -1.141 -0.576 1.00 23.11 C ATOM 135 O CYS A 10 9.357 -0.482 -1.536 1.00 34.34 O ATOM 136 CB CYS A 10 6.523 -1.322 -0.155 1.00 15.15 C ATOM 137 SG CYS A 10 6.056 -0.992 -1.892 1.00 75.51 S ATOM 0 H CYS A 10 7.556 1.146 -0.757 1.00 0.32 H new ATOM 0 HA CYS A 10 8.033 -0.867 1.328 1.00 20.40 H new ATOM 0 HB2 CYS A 10 6.633 -2.398 -0.018 1.00 15.15 H new ATOM 0 HB3 CYS A 10 5.710 -1.000 0.496 1.00 15.15 H new ATOM 142 N ARG A 11 9.456 -2.270 -0.194 1.00 61.51 N ATOM 143 CA ARG A 11 10.378 -3.028 -1.001 1.00 33.32 C ATOM 144 C ARG A 11 9.759 -4.398 -1.245 1.00 51.42 C ATOM 145 O ARG A 11 9.931 -5.003 -2.300 1.00 30.32 O ATOM 146 CB ARG A 11 11.749 -3.169 -0.321 1.00 42.31 C ATOM 147 CG ARG A 11 12.459 -1.842 -0.068 1.00 12.42 C ATOM 148 CD ARG A 11 12.600 -1.042 -1.348 1.00 12.00 C ATOM 149 NE ARG A 11 13.207 0.273 -1.134 1.00 31.01 N ATOM 150 CZ ARG A 11 12.603 1.447 -1.413 1.00 74.24 C ATOM 151 NH1 ARG A 11 11.302 1.484 -1.713 1.00 31.20 N1+ ATOM 152 NH2 ARG A 11 13.289 2.582 -1.346 1.00 31.00 N ATOM 0 H ARG A 11 9.251 -2.702 0.707 1.00 61.51 H new ATOM 0 HA ARG A 11 10.551 -2.508 -1.943 1.00 33.32 H new ATOM 0 HB2 ARG A 11 11.619 -3.686 0.630 1.00 42.31 H new ATOM 0 HB3 ARG A 11 12.387 -3.798 -0.942 1.00 42.31 H new ATOM 0 HG2 ARG A 11 11.900 -1.262 0.667 1.00 12.42 H new ATOM 0 HG3 ARG A 11 13.445 -2.030 0.357 1.00 12.42 H new ATOM 0 HD2 ARG A 11 13.206 -1.605 -2.058 1.00 12.00 H new ATOM 0 HD3 ARG A 11 11.617 -0.913 -1.800 1.00 12.00 H new ATOM 0 HE ARG A 11 14.151 0.304 -0.748 1.00 31.01 H new ATOM 0 HH11 ARG A 11 10.758 0.621 -1.732 1.00 31.20 H new ATOM 0 HH12 ARG A 11 10.852 2.375 -1.923 1.00 31.20 H new ATOM 0 HH21 ARG A 11 14.274 2.568 -1.083 1.00 31.00 H new ATOM 0 HH22 ARG A 11 12.830 3.468 -1.557 1.00 31.00 H new ATOM 166 N ARG A 12 9.048 -4.864 -0.250 1.00 75.40 N ATOM 167 CA ARG A 12 8.302 -6.111 -0.274 1.00 65.30 C ATOM 168 C ARG A 12 6.921 -5.860 0.265 1.00 52.45 C ATOM 169 O ARG A 12 6.701 -4.893 1.006 1.00 74.14 O ATOM 170 CB ARG A 12 9.009 -7.153 0.585 1.00 45.53 C ATOM 171 CG ARG A 12 9.387 -6.584 1.923 1.00 35.31 C ATOM 172 CD ARG A 12 10.158 -7.494 2.820 1.00 4.32 C ATOM 173 NE ARG A 12 10.356 -6.826 4.108 1.00 32.15 N ATOM 174 CZ ARG A 12 10.722 -7.411 5.238 1.00 12.51 C ATOM 175 NH1 ARG A 12 10.996 -8.716 5.267 1.00 43.30 N1+ ATOM 176 NH2 ARG A 12 10.819 -6.687 6.348 1.00 71.11 N ATOM 0 H ARG A 12 8.965 -4.370 0.638 1.00 75.40 H new ATOM 0 HA ARG A 12 8.238 -6.483 -1.297 1.00 65.30 H new ATOM 0 HB2 ARG A 12 8.358 -8.016 0.724 1.00 45.53 H new ATOM 0 HB3 ARG A 12 9.903 -7.507 0.071 1.00 45.53 H new ATOM 0 HG2 ARG A 12 9.975 -5.681 1.760 1.00 35.31 H new ATOM 0 HG3 ARG A 12 8.476 -6.282 2.439 1.00 35.31 H new ATOM 0 HD2 ARG A 12 9.620 -8.432 2.959 1.00 4.32 H new ATOM 0 HD3 ARG A 12 11.120 -7.742 2.371 1.00 4.32 H new ATOM 0 HE ARG A 12 10.198 -5.819 4.137 1.00 32.15 H new ATOM 0 HH11 ARG A 12 10.924 -9.271 4.414 1.00 43.30 H new ATOM 0 HH12 ARG A 12 11.277 -9.159 6.142 1.00 43.30 H new ATOM 0 HH21 ARG A 12 10.612 -5.688 6.325 1.00 71.11 H new ATOM 0 HH22 ARG A 12 11.100 -7.130 7.223 1.00 71.11 H new ATOM 190 N ASP A 13 6.016 -6.742 -0.050 1.00 75.11 N ATOM 191 CA ASP A 13 4.627 -6.616 0.342 1.00 64.31 C ATOM 192 C ASP A 13 4.489 -6.684 1.828 1.00 22.04 C ATOM 193 O ASP A 13 3.657 -6.012 2.423 1.00 71.23 O ATOM 194 CB ASP A 13 3.799 -7.712 -0.279 1.00 35.32 C ATOM 195 CG ASP A 13 3.604 -7.576 -1.759 1.00 62.52 C ATOM 196 OD1 ASP A 13 2.750 -6.783 -2.207 1.00 51.02 O ATOM 197 OD2 ASP A 13 4.297 -8.271 -2.509 1.00 22.44 O1- ATOM 0 H ASP A 13 6.217 -7.582 -0.593 1.00 75.11 H new ATOM 0 HA ASP A 13 4.270 -5.648 -0.010 1.00 64.31 H new ATOM 0 HB2 ASP A 13 4.275 -8.671 -0.074 1.00 35.32 H new ATOM 0 HB3 ASP A 13 2.822 -7.731 0.204 1.00 35.32 H new ATOM 202 N SER A 14 5.354 -7.447 2.425 1.00 54.14 N ATOM 203 CA SER A 14 5.380 -7.637 3.855 1.00 23.30 C ATOM 204 C SER A 14 5.799 -6.381 4.622 1.00 3.33 C ATOM 205 O SER A 14 5.635 -6.291 5.845 1.00 11.43 O ATOM 206 CB SER A 14 6.245 -8.817 4.178 1.00 35.52 C ATOM 207 OG SER A 14 7.446 -8.789 3.436 1.00 61.31 O ATOM 0 H SER A 14 6.077 -7.967 1.928 1.00 54.14 H new ATOM 0 HA SER A 14 4.363 -7.838 4.190 1.00 23.30 H new ATOM 0 HB2 SER A 14 6.473 -8.823 5.244 1.00 35.52 H new ATOM 0 HB3 SER A 14 5.703 -9.738 3.963 1.00 35.52 H new ATOM 0 HG SER A 14 7.917 -9.641 3.544 1.00 61.31 H new ATOM 213 N ASP A 15 6.325 -5.410 3.905 1.00 51.50 N ATOM 214 CA ASP A 15 6.641 -4.107 4.516 1.00 43.41 C ATOM 215 C ASP A 15 5.357 -3.377 4.783 1.00 61.12 C ATOM 216 O ASP A 15 5.245 -2.578 5.721 1.00 12.12 O ATOM 217 CB ASP A 15 7.487 -3.196 3.618 1.00 64.10 C ATOM 218 CG ASP A 15 8.874 -3.678 3.346 1.00 31.10 C ATOM 219 OD1 ASP A 15 9.544 -4.189 4.263 1.00 60.52 O1- ATOM 220 OD2 ASP A 15 9.340 -3.542 2.199 1.00 41.54 O ATOM 0 H ASP A 15 6.545 -5.482 2.912 1.00 51.50 H new ATOM 0 HA ASP A 15 7.211 -4.322 5.420 1.00 43.41 H new ATOM 0 HB2 ASP A 15 6.971 -3.070 2.666 1.00 64.10 H new ATOM 0 HB3 ASP A 15 7.547 -2.211 4.081 1.00 64.10 H new ATOM 225 N CYS A 16 4.387 -3.675 3.983 1.00 71.10 N ATOM 226 CA CYS A 16 3.123 -3.027 4.022 1.00 2.04 C ATOM 227 C CYS A 16 2.204 -3.771 4.975 1.00 64.24 C ATOM 228 O CYS A 16 2.144 -4.992 4.943 1.00 34.13 O ATOM 229 CB CYS A 16 2.569 -3.029 2.619 1.00 21.10 C ATOM 230 SG CYS A 16 3.737 -2.356 1.400 1.00 21.34 S ATOM 0 H CYS A 16 4.456 -4.396 3.265 1.00 71.10 H new ATOM 0 HA CYS A 16 3.213 -2.001 4.379 1.00 2.04 H new ATOM 0 HB2 CYS A 16 2.306 -4.049 2.339 1.00 21.10 H new ATOM 0 HB3 CYS A 16 1.649 -2.444 2.596 1.00 21.10 H new ATOM 235 N PRO A 17 1.519 -3.063 5.862 1.00 71.23 N ATOM 236 CA PRO A 17 0.651 -3.687 6.855 1.00 52.45 C ATOM 237 C PRO A 17 -0.715 -4.144 6.309 1.00 25.15 C ATOM 238 O PRO A 17 -1.331 -3.473 5.466 1.00 31.21 O ATOM 239 CB PRO A 17 0.466 -2.582 7.892 1.00 32.42 C ATOM 240 CG PRO A 17 0.570 -1.316 7.116 1.00 51.43 C ATOM 241 CD PRO A 17 1.545 -1.587 6.002 1.00 40.34 C ATOM 0 HA PRO A 17 1.095 -4.606 7.237 1.00 52.45 H new ATOM 0 HB2 PRO A 17 -0.500 -2.663 8.390 1.00 32.42 H new ATOM 0 HB3 PRO A 17 1.230 -2.635 8.668 1.00 32.42 H new ATOM 0 HG2 PRO A 17 -0.402 -1.021 6.720 1.00 51.43 H new ATOM 0 HG3 PRO A 17 0.918 -0.499 7.748 1.00 51.43 H new ATOM 0 HD2 PRO A 17 1.245 -1.092 5.078 1.00 40.34 H new ATOM 0 HD3 PRO A 17 2.544 -1.226 6.247 1.00 40.34 H new ATOM 249 N GLY A 18 -1.134 -5.311 6.778 1.00 20.42 N ATOM 250 CA GLY A 18 -2.457 -5.858 6.528 1.00 74.13 C ATOM 251 C GLY A 18 -2.869 -5.965 5.077 1.00 52.45 C ATOM 252 O GLY A 18 -2.417 -6.859 4.355 1.00 73.03 O ATOM 0 H GLY A 18 -0.550 -5.916 7.355 1.00 20.42 H new ATOM 0 HA2 GLY A 18 -2.507 -6.852 6.973 1.00 74.13 H new ATOM 0 HA3 GLY A 18 -3.188 -5.239 7.048 1.00 74.13 H new ATOM 256 N ALA A 19 -3.703 -5.043 4.646 1.00 4.32 N ATOM 257 CA ALA A 19 -4.304 -5.090 3.331 1.00 62.21 C ATOM 258 C ALA A 19 -3.486 -4.339 2.300 1.00 1.44 C ATOM 259 O ALA A 19 -3.808 -4.354 1.101 1.00 33.53 O ATOM 260 CB ALA A 19 -5.716 -4.554 3.389 1.00 23.11 C ATOM 0 H ALA A 19 -3.985 -4.235 5.202 1.00 4.32 H new ATOM 0 HA ALA A 19 -4.329 -6.133 3.016 1.00 62.21 H new ATOM 0 HB1 ALA A 19 -6.161 -4.593 2.395 1.00 23.11 H new ATOM 0 HB2 ALA A 19 -6.307 -5.160 4.075 1.00 23.11 H new ATOM 0 HB3 ALA A 19 -5.699 -3.522 3.739 1.00 23.11 H new ATOM 266 N CYS A 20 -2.451 -3.673 2.745 1.00 74.21 N ATOM 267 CA CYS A 20 -1.590 -2.985 1.848 1.00 61.14 C ATOM 268 C CYS A 20 -0.623 -3.947 1.216 1.00 22.33 C ATOM 269 O CYS A 20 -0.100 -4.855 1.873 1.00 45.12 O ATOM 270 CB CYS A 20 -0.795 -1.919 2.550 1.00 54.55 C ATOM 271 SG CYS A 20 -1.748 -0.593 3.321 1.00 54.33 S ATOM 0 H CYS A 20 -2.193 -3.599 3.729 1.00 74.21 H new ATOM 0 HA CYS A 20 -2.222 -2.521 1.091 1.00 61.14 H new ATOM 0 HB2 CYS A 20 -0.187 -2.395 3.319 1.00 54.55 H new ATOM 0 HB3 CYS A 20 -0.108 -1.474 1.830 1.00 54.55 H new ATOM 276 N ILE A 21 -0.390 -3.746 -0.025 1.00 43.31 N ATOM 277 CA ILE A 21 0.570 -4.500 -0.773 1.00 34.31 C ATOM 278 C ILE A 21 1.589 -3.524 -1.310 1.00 30.03 C ATOM 279 O ILE A 21 1.395 -2.290 -1.184 1.00 32.50 O ATOM 280 CB ILE A 21 -0.071 -5.295 -1.949 1.00 11.33 C ATOM 281 CG1 ILE A 21 -0.786 -4.355 -2.938 1.00 43.12 C ATOM 282 CG2 ILE A 21 -1.029 -6.362 -1.417 1.00 10.30 C ATOM 283 CD1 ILE A 21 -1.320 -5.055 -4.168 1.00 62.33 C ATOM 0 H ILE A 21 -0.870 -3.034 -0.575 1.00 43.31 H new ATOM 0 HA ILE A 21 1.025 -5.241 -0.115 1.00 34.31 H new ATOM 0 HB ILE A 21 0.731 -5.794 -2.493 1.00 11.33 H new ATOM 0 HG12 ILE A 21 -1.612 -3.863 -2.424 1.00 43.12 H new ATOM 0 HG13 ILE A 21 -0.092 -3.574 -3.248 1.00 43.12 H new ATOM 0 HG21 ILE A 21 -1.467 -6.907 -2.253 1.00 10.30 H new ATOM 0 HG22 ILE A 21 -0.482 -7.056 -0.778 1.00 10.30 H new ATOM 0 HG23 ILE A 21 -1.821 -5.885 -0.840 1.00 10.30 H new ATOM 0 HD11 ILE A 21 -1.810 -4.328 -4.816 1.00 62.33 H new ATOM 0 HD12 ILE A 21 -0.496 -5.524 -4.706 1.00 62.33 H new ATOM 0 HD13 ILE A 21 -2.039 -5.817 -3.869 1.00 62.33 H new ATOM 295 N CYS A 22 2.638 -4.019 -1.889 1.00 72.25 N ATOM 296 CA CYS A 22 3.663 -3.155 -2.418 1.00 51.32 C ATOM 297 C CYS A 22 3.324 -2.820 -3.859 1.00 21.24 C ATOM 298 O CYS A 22 3.279 -3.707 -4.722 1.00 71.34 O ATOM 299 CB CYS A 22 5.041 -3.819 -2.323 1.00 61.32 C ATOM 300 SG CYS A 22 6.426 -2.751 -2.840 1.00 65.44 S ATOM 0 H CYS A 22 2.813 -5.016 -2.011 1.00 72.25 H new ATOM 0 HA CYS A 22 3.703 -2.238 -1.830 1.00 51.32 H new ATOM 0 HB2 CYS A 22 5.208 -4.138 -1.294 1.00 61.32 H new ATOM 0 HB3 CYS A 22 5.041 -4.718 -2.939 1.00 61.32 H new ATOM 305 N ARG A 23 3.042 -1.569 -4.123 1.00 33.55 N ATOM 306 CA ARG A 23 2.661 -1.160 -5.435 1.00 62.30 C ATOM 307 C ARG A 23 3.898 -0.798 -6.244 1.00 21.12 C ATOM 308 O ARG A 23 4.964 -0.546 -5.678 1.00 35.01 O ATOM 309 CB ARG A 23 1.715 0.021 -5.363 1.00 74.33 C ATOM 310 CG ARG A 23 0.470 -0.207 -4.511 1.00 70.41 C ATOM 311 CD ARG A 23 -0.473 0.983 -4.597 1.00 65.45 C ATOM 312 NE ARG A 23 -0.908 1.200 -5.978 1.00 51.13 N ATOM 313 CZ ARG A 23 -1.679 2.191 -6.420 1.00 25.03 C ATOM 314 NH1 ARG A 23 -2.168 3.107 -5.579 1.00 22.32 N1+ ATOM 315 NH2 ARG A 23 -1.962 2.250 -7.714 1.00 12.35 N ATOM 0 H ARG A 23 3.072 -0.817 -3.435 1.00 33.55 H new ATOM 0 HA ARG A 23 2.146 -1.985 -5.927 1.00 62.30 H new ATOM 0 HB2 ARG A 23 2.257 0.879 -4.966 1.00 74.33 H new ATOM 0 HB3 ARG A 23 1.403 0.281 -6.375 1.00 74.33 H new ATOM 0 HG2 ARG A 23 -0.044 -1.108 -4.845 1.00 70.41 H new ATOM 0 HG3 ARG A 23 0.760 -0.372 -3.473 1.00 70.41 H new ATOM 0 HD2 ARG A 23 -1.341 0.812 -3.960 1.00 65.45 H new ATOM 0 HD3 ARG A 23 0.026 1.877 -4.223 1.00 65.45 H new ATOM 0 HE ARG A 23 -0.588 0.524 -6.671 1.00 51.13 H new ATOM 0 HH11 ARG A 23 -1.952 3.053 -4.584 1.00 22.32 H new ATOM 0 HH12 ARG A 23 -2.757 3.861 -5.932 1.00 22.32 H new ATOM 0 HH21 ARG A 23 -1.591 1.544 -8.350 1.00 12.35 H new ATOM 0 HH22 ARG A 23 -2.551 3.001 -8.073 1.00 12.35 H new ATOM 329 N GLY A 24 3.734 -0.708 -7.553 1.00 31.31 N ATOM 330 CA GLY A 24 4.848 -0.454 -8.468 1.00 11.43 C ATOM 331 C GLY A 24 5.416 0.956 -8.376 1.00 71.42 C ATOM 332 O GLY A 24 6.410 1.280 -9.034 1.00 33.11 O ATOM 0 H GLY A 24 2.831 -0.808 -8.016 1.00 31.31 H new ATOM 0 HA2 GLY A 24 5.644 -1.169 -8.262 1.00 11.43 H new ATOM 0 HA3 GLY A 24 4.514 -0.634 -9.490 1.00 11.43 H new ATOM 336 N ASN A 25 4.812 1.778 -7.563 1.00 43.34 N ATOM 337 CA ASN A 25 5.279 3.135 -7.349 1.00 2.02 C ATOM 338 C ASN A 25 6.280 3.138 -6.199 1.00 61.04 C ATOM 339 O ASN A 25 6.998 4.112 -5.981 1.00 75.22 O ATOM 340 CB ASN A 25 4.100 4.085 -7.046 1.00 63.23 C ATOM 341 CG ASN A 25 3.382 3.782 -5.734 1.00 73.33 C ATOM 342 OD1 ASN A 25 3.374 2.646 -5.248 1.00 63.54 O ATOM 343 ND2 ASN A 25 2.768 4.776 -5.166 1.00 73.22 N ATOM 0 H ASN A 25 3.980 1.533 -7.026 1.00 43.34 H new ATOM 0 HA ASN A 25 5.764 3.494 -8.257 1.00 2.02 H new ATOM 0 HB2 ASN A 25 4.470 5.110 -7.018 1.00 63.23 H new ATOM 0 HB3 ASN A 25 3.381 4.028 -7.863 1.00 63.23 H new ATOM 0 HD21 ASN A 25 2.260 4.630 -4.293 1.00 73.22 H new ATOM 0 HD22 ASN A 25 2.794 5.702 -5.593 1.00 73.22 H new ATOM 350 N GLY A 26 6.297 2.041 -5.460 1.00 33.32 N ATOM 351 CA GLY A 26 7.241 1.866 -4.397 1.00 14.12 C ATOM 352 C GLY A 26 6.639 2.224 -3.083 1.00 1.23 C ATOM 353 O GLY A 26 7.348 2.456 -2.100 1.00 10.20 O ATOM 0 H GLY A 26 5.656 1.258 -5.588 1.00 33.32 H new ATOM 0 HA2 GLY A 26 7.581 0.831 -4.375 1.00 14.12 H new ATOM 0 HA3 GLY A 26 8.119 2.486 -4.580 1.00 14.12 H new ATOM 357 N TYR A 27 5.341 2.290 -3.066 1.00 33.54 N ATOM 358 CA TYR A 27 4.604 2.651 -1.914 1.00 71.34 C ATOM 359 C TYR A 27 3.578 1.591 -1.595 1.00 52.43 C ATOM 360 O TYR A 27 3.123 0.849 -2.479 1.00 70.54 O ATOM 361 CB TYR A 27 3.932 3.985 -2.158 1.00 75.32 C ATOM 362 CG TYR A 27 4.887 5.161 -2.225 1.00 12.51 C ATOM 363 CD1 TYR A 27 5.496 5.525 -3.413 1.00 44.24 C ATOM 364 CD2 TYR A 27 5.175 5.900 -1.103 1.00 31.02 C ATOM 365 CE1 TYR A 27 6.362 6.583 -3.474 1.00 64.12 C ATOM 366 CE2 TYR A 27 6.040 6.963 -1.153 1.00 4.11 C ATOM 367 CZ TYR A 27 6.630 7.299 -2.343 1.00 61.42 C ATOM 368 OH TYR A 27 7.499 8.348 -2.398 1.00 13.42 O ATOM 0 H TYR A 27 4.760 2.087 -3.879 1.00 33.54 H new ATOM 0 HA TYR A 27 5.277 2.736 -1.061 1.00 71.34 H new ATOM 0 HB2 TYR A 27 3.373 3.932 -3.092 1.00 75.32 H new ATOM 0 HB3 TYR A 27 3.208 4.165 -1.363 1.00 75.32 H new ATOM 0 HD1 TYR A 27 5.284 4.963 -4.310 1.00 44.24 H new ATOM 0 HD2 TYR A 27 4.711 5.639 -0.163 1.00 31.02 H new ATOM 0 HE1 TYR A 27 6.830 6.850 -4.410 1.00 64.12 H new ATOM 0 HE2 TYR A 27 6.255 7.532 -0.260 1.00 4.11 H new ATOM 0 HH TYR A 27 7.252 9.013 -1.722 1.00 13.42 H new ATOM 378 N CYS A 28 3.259 1.502 -0.350 1.00 24.42 N ATOM 379 CA CYS A 28 2.288 0.585 0.156 1.00 13.44 C ATOM 380 C CYS A 28 0.904 1.120 -0.062 1.00 2.55 C ATOM 381 O CYS A 28 0.646 2.299 0.175 1.00 4.14 O ATOM 382 CB CYS A 28 2.510 0.363 1.645 1.00 51.33 C ATOM 383 SG CYS A 28 4.069 -0.465 2.048 1.00 34.32 S ATOM 0 H CYS A 28 3.681 2.086 0.373 1.00 24.42 H new ATOM 0 HA CYS A 28 2.396 -0.361 -0.375 1.00 13.44 H new ATOM 0 HB2 CYS A 28 2.482 1.327 2.153 1.00 51.33 H new ATOM 0 HB3 CYS A 28 1.684 -0.229 2.040 1.00 51.33 H new ATOM 388 N GLY A 29 0.032 0.283 -0.522 1.00 63.22 N ATOM 389 CA GLY A 29 -1.327 0.682 -0.696 1.00 64.45 C ATOM 390 C GLY A 29 -2.225 -0.506 -0.714 1.00 72.24 C ATOM 391 O GLY A 29 -1.801 -1.589 -1.149 1.00 11.35 O ATOM 0 H GLY A 29 0.236 -0.681 -0.784 1.00 63.22 H new ATOM 0 HA2 GLY A 29 -1.620 1.354 0.111 1.00 64.45 H new ATOM 0 HA3 GLY A 29 -1.432 1.238 -1.628 1.00 64.45 H new ATOM 395 N GLU A 30 -3.418 -0.355 -0.178 1.00 1.00 N ATOM 396 CA GLU A 30 -4.408 -1.385 -0.234 1.00 33.45 C ATOM 397 C GLU A 30 -4.814 -1.604 -1.672 1.00 34.15 C ATOM 398 O GLU A 30 -4.838 -0.667 -2.483 1.00 31.21 O ATOM 399 CB GLU A 30 -5.646 -1.004 0.563 1.00 13.54 C ATOM 400 CG GLU A 30 -6.728 -2.072 0.575 1.00 3.54 C ATOM 401 CD GLU A 30 -8.091 -1.545 0.915 1.00 22.40 C ATOM 402 OE1 GLU A 30 -8.778 -1.047 -0.009 1.00 21.30 O ATOM 403 OE2 GLU A 30 -8.528 -1.666 2.076 1.00 12.13 O1- ATOM 0 H GLU A 30 -3.719 0.490 0.307 1.00 1.00 H new ATOM 0 HA GLU A 30 -3.979 -2.292 0.193 1.00 33.45 H new ATOM 0 HB2 GLU A 30 -5.352 -0.788 1.590 1.00 13.54 H new ATOM 0 HB3 GLU A 30 -6.062 -0.085 0.151 1.00 13.54 H new ATOM 0 HG2 GLU A 30 -6.766 -2.549 -0.404 1.00 3.54 H new ATOM 0 HG3 GLU A 30 -6.456 -2.844 1.295 1.00 3.54 H new ATOM 410 N ALA A 31 -5.119 -2.806 -1.976 1.00 40.23 N ATOM 411 CA ALA A 31 -5.589 -3.142 -3.294 1.00 1.34 C ATOM 412 C ALA A 31 -7.075 -2.796 -3.384 1.00 23.11 C ATOM 413 O ALA A 31 -7.443 -1.685 -3.772 1.00 52.55 O ATOM 414 CB ALA A 31 -5.311 -4.597 -3.626 1.00 21.44 C ATOM 0 H ALA A 31 -5.056 -3.595 -1.332 1.00 40.23 H new ATOM 0 HA ALA A 31 -5.048 -2.559 -4.040 1.00 1.34 H new ATOM 0 HB1 ALA A 31 -5.678 -4.818 -4.628 1.00 21.44 H new ATOM 0 HB2 ALA A 31 -4.237 -4.781 -3.584 1.00 21.44 H new ATOM 0 HB3 ALA A 31 -5.817 -5.238 -2.904 1.00 21.44 H new ATOM 420 N ILE A 32 -7.917 -3.720 -2.970 1.00 44.04 N ATOM 421 CA ILE A 32 -9.352 -3.499 -2.873 1.00 33.12 C ATOM 422 C ILE A 32 -9.819 -4.371 -1.745 1.00 61.04 C ATOM 423 O ILE A 32 -10.035 -5.578 -1.915 1.00 32.13 O ATOM 424 CB ILE A 32 -10.158 -3.964 -4.093 1.00 65.21 C ATOM 425 CG1 ILE A 32 -9.505 -3.615 -5.438 1.00 1.20 C ATOM 426 CG2 ILE A 32 -11.589 -3.401 -4.012 1.00 22.00 C ATOM 427 CD1 ILE A 32 -10.251 -4.143 -6.648 1.00 1.12 C ATOM 0 H ILE A 32 -7.626 -4.656 -2.688 1.00 44.04 H new ATOM 0 HA ILE A 32 -9.507 -2.426 -2.759 1.00 33.12 H new ATOM 0 HB ILE A 32 -10.184 -5.053 -4.059 1.00 65.21 H new ATOM 0 HG12 ILE A 32 -9.425 -2.531 -5.519 1.00 1.20 H new ATOM 0 HG13 ILE A 32 -8.490 -4.012 -5.450 1.00 1.20 H new ATOM 0 HG21 ILE A 32 -12.160 -3.732 -4.879 1.00 22.00 H new ATOM 0 HG22 ILE A 32 -12.070 -3.760 -3.102 1.00 22.00 H new ATOM 0 HG23 ILE A 32 -11.551 -2.312 -3.997 1.00 22.00 H new ATOM 0 HD11 ILE A 32 -9.723 -3.852 -7.556 1.00 1.12 H new ATOM 0 HD12 ILE A 32 -10.309 -5.230 -6.594 1.00 1.12 H new ATOM 0 HD13 ILE A 32 -11.258 -3.727 -6.665 1.00 1.12 H new ATOM 439 N TYR A 33 -9.866 -3.819 -0.629 1.00 33.22 N ATOM 440 CA TYR A 33 -10.254 -4.479 0.562 1.00 74.53 C ATOM 441 C TYR A 33 -11.135 -3.546 1.380 1.00 74.11 C ATOM 442 O TYR A 33 -11.553 -2.488 0.883 1.00 25.44 O ATOM 443 CB TYR A 33 -9.013 -4.858 1.355 1.00 4.25 C ATOM 444 CG TYR A 33 -8.124 -5.918 0.723 1.00 14.42 C ATOM 445 CD1 TYR A 33 -8.518 -7.241 0.686 1.00 73.45 C ATOM 446 CD2 TYR A 33 -6.891 -5.589 0.175 1.00 20.44 C ATOM 447 CE1 TYR A 33 -7.717 -8.202 0.118 1.00 64.51 C ATOM 448 CE2 TYR A 33 -6.082 -6.546 -0.392 1.00 64.53 C ATOM 449 CZ TYR A 33 -6.500 -7.852 -0.417 1.00 51.35 C ATOM 450 OH TYR A 33 -5.711 -8.815 -0.994 1.00 14.34 O ATOM 0 H TYR A 33 -9.626 -2.838 -0.487 1.00 33.22 H new ATOM 0 HA TYR A 33 -10.812 -5.385 0.324 1.00 74.53 H new ATOM 0 HB2 TYR A 33 -8.418 -3.959 1.514 1.00 4.25 H new ATOM 0 HB3 TYR A 33 -9.326 -5.211 2.337 1.00 4.25 H new ATOM 0 HD1 TYR A 33 -9.470 -7.525 1.110 1.00 73.45 H new ATOM 0 HD2 TYR A 33 -6.561 -4.561 0.194 1.00 20.44 H new ATOM 0 HE1 TYR A 33 -8.043 -9.231 0.092 1.00 64.51 H new ATOM 0 HE2 TYR A 33 -5.126 -6.272 -0.814 1.00 64.53 H new ATOM 0 HH TYR A 33 -4.885 -8.405 -1.325 1.00 14.34 H new ATOM 460 N ALA A 34 -11.397 -3.907 2.613 1.00 73.54 N ATOM 461 CA ALA A 34 -12.248 -3.124 3.489 1.00 24.53 C ATOM 462 C ALA A 34 -11.538 -2.916 4.823 1.00 54.05 C ATOM 463 O ALA A 34 -12.172 -2.859 5.881 1.00 15.02 O ATOM 464 CB ALA A 34 -13.569 -3.857 3.692 1.00 55.22 C ATOM 0 H ALA A 34 -11.027 -4.755 3.043 1.00 73.54 H new ATOM 0 HA ALA A 34 -12.452 -2.150 3.044 1.00 24.53 H new ATOM 0 HB1 ALA A 34 -14.212 -3.272 4.350 1.00 55.22 H new ATOM 0 HB2 ALA A 34 -14.062 -3.992 2.729 1.00 55.22 H new ATOM 0 HB3 ALA A 34 -13.379 -4.831 4.142 1.00 55.22 H new ATOM 470 N ALA A 35 -10.229 -2.758 4.754 1.00 13.51 N ATOM 471 CA ALA A 35 -9.399 -2.614 5.940 1.00 44.34 C ATOM 472 C ALA A 35 -9.602 -1.259 6.620 1.00 2.02 C ATOM 473 O ALA A 35 -9.330 -0.216 6.027 1.00 41.11 O ATOM 474 CB ALA A 35 -7.948 -2.791 5.571 1.00 11.32 C ATOM 0 H ALA A 35 -9.710 -2.726 3.876 1.00 13.51 H new ATOM 0 HA ALA A 35 -9.698 -3.386 6.649 1.00 44.34 H new ATOM 0 HB1 ALA A 35 -7.330 -2.682 6.462 1.00 11.32 H new ATOM 0 HB2 ALA A 35 -7.799 -3.783 5.145 1.00 11.32 H new ATOM 0 HB3 ALA A 35 -7.664 -2.036 4.838 1.00 11.32 H new ATOM 480 N PRO A 36 -10.085 -1.252 7.876 1.00 61.23 N ATOM 481 CA PRO A 36 -10.318 -0.017 8.631 1.00 32.01 C ATOM 482 C PRO A 36 -9.040 0.767 8.929 1.00 42.11 C ATOM 483 O PRO A 36 -9.039 1.998 8.903 1.00 61.40 O ATOM 484 CB PRO A 36 -10.948 -0.492 9.941 1.00 63.31 C ATOM 485 CG PRO A 36 -11.433 -1.866 9.668 1.00 31.25 C ATOM 486 CD PRO A 36 -10.508 -2.440 8.641 1.00 11.21 C ATOM 0 HA PRO A 36 -10.942 0.668 8.057 1.00 32.01 H new ATOM 0 HB2 PRO A 36 -10.220 -0.486 10.752 1.00 63.31 H new ATOM 0 HB3 PRO A 36 -11.767 0.161 10.243 1.00 63.31 H new ATOM 0 HG2 PRO A 36 -11.428 -2.468 10.577 1.00 31.25 H new ATOM 0 HG3 PRO A 36 -12.460 -1.851 9.302 1.00 31.25 H new ATOM 0 HD2 PRO A 36 -9.660 -2.948 9.100 1.00 11.21 H new ATOM 0 HD3 PRO A 36 -11.011 -3.170 8.007 1.00 11.21 H new ATOM 494 N PHE A 37 -7.955 0.071 9.181 1.00 3.12 N ATOM 495 CA PHE A 37 -6.722 0.733 9.555 1.00 54.43 C ATOM 496 C PHE A 37 -5.540 0.253 8.719 1.00 62.22 C ATOM 497 O PHE A 37 -4.536 0.948 8.595 1.00 73.22 O ATOM 498 CB PHE A 37 -6.455 0.568 11.065 1.00 4.24 C ATOM 499 CG PHE A 37 -5.247 1.320 11.567 1.00 11.43 C ATOM 500 CD1 PHE A 37 -5.243 2.707 11.590 1.00 5.12 C ATOM 501 CD2 PHE A 37 -4.118 0.643 12.000 1.00 10.14 C ATOM 502 CE1 PHE A 37 -4.139 3.403 12.037 1.00 61.21 C ATOM 503 CE2 PHE A 37 -3.010 1.336 12.447 1.00 32.33 C ATOM 504 CZ PHE A 37 -3.021 2.715 12.466 1.00 51.34 C ATOM 0 H PHE A 37 -7.899 -0.946 9.135 1.00 3.12 H new ATOM 0 HA PHE A 37 -6.839 1.796 9.346 1.00 54.43 H new ATOM 0 HB2 PHE A 37 -7.333 0.904 11.616 1.00 4.24 H new ATOM 0 HB3 PHE A 37 -6.327 -0.492 11.286 1.00 4.24 H new ATOM 0 HD1 PHE A 37 -6.115 3.249 11.254 1.00 5.12 H new ATOM 0 HD2 PHE A 37 -4.104 -0.437 11.988 1.00 10.14 H new ATOM 0 HE1 PHE A 37 -4.149 4.483 12.051 1.00 61.21 H new ATOM 0 HE2 PHE A 37 -2.135 0.798 12.782 1.00 32.33 H new ATOM 0 HZ PHE A 37 -2.155 3.257 12.816 1.00 51.34 H new ATOM 514 N ALA A 38 -5.667 -0.906 8.102 1.00 14.14 N ATOM 515 CA ALA A 38 -4.580 -1.466 7.302 1.00 33.15 C ATOM 516 C ALA A 38 -4.550 -0.896 5.887 1.00 15.52 C ATOM 517 O ALA A 38 -4.192 -1.586 4.936 1.00 70.22 O ATOM 518 CB ALA A 38 -4.648 -2.977 7.273 1.00 35.03 C ATOM 0 H ALA A 38 -6.508 -1.482 8.135 1.00 14.14 H new ATOM 0 HA ALA A 38 -3.648 -1.173 7.785 1.00 33.15 H new ATOM 0 HB1 ALA A 38 -3.827 -3.367 6.671 1.00 35.03 H new ATOM 0 HB2 ALA A 38 -4.568 -3.364 8.289 1.00 35.03 H new ATOM 0 HB3 ALA A 38 -5.597 -3.290 6.839 1.00 35.03 H new ATOM 524 N ARG A 39 -4.919 0.351 5.774 1.00 64.43 N ATOM 525 CA ARG A 39 -4.813 1.081 4.555 1.00 43.24 C ATOM 526 C ARG A 39 -3.691 2.059 4.687 1.00 63.13 C ATOM 527 O ARG A 39 -3.480 2.646 5.757 1.00 60.15 O ATOM 528 CB ARG A 39 -6.093 1.799 4.197 1.00 12.22 C ATOM 529 CG ARG A 39 -7.194 0.876 3.756 1.00 21.10 C ATOM 530 CD ARG A 39 -8.431 1.631 3.330 1.00 1.31 C ATOM 531 NE ARG A 39 -9.429 0.720 2.790 1.00 55.13 N ATOM 532 CZ ARG A 39 -10.701 1.005 2.545 1.00 65.34 C ATOM 533 NH1 ARG A 39 -11.190 2.215 2.805 1.00 54.42 N1+ ATOM 534 NH2 ARG A 39 -11.479 0.074 2.026 1.00 73.23 N ATOM 0 H ARG A 39 -5.308 0.892 6.546 1.00 64.43 H new ATOM 0 HA ARG A 39 -4.618 0.376 3.747 1.00 43.24 H new ATOM 0 HB2 ARG A 39 -6.433 2.371 5.060 1.00 12.22 H new ATOM 0 HB3 ARG A 39 -5.889 2.515 3.401 1.00 12.22 H new ATOM 0 HG2 ARG A 39 -6.841 0.262 2.928 1.00 21.10 H new ATOM 0 HG3 ARG A 39 -7.446 0.198 4.571 1.00 21.10 H new ATOM 0 HD2 ARG A 39 -8.846 2.169 4.182 1.00 1.31 H new ATOM 0 HD3 ARG A 39 -8.168 2.376 2.580 1.00 1.31 H new ATOM 0 HE ARG A 39 -9.121 -0.229 2.580 1.00 55.13 H new ATOM 0 HH11 ARG A 39 -10.585 2.936 3.197 1.00 54.42 H new ATOM 0 HH12 ARG A 39 -12.170 2.421 2.612 1.00 54.42 H new ATOM 0 HH21 ARG A 39 -11.100 -0.850 1.819 1.00 73.23 H new ATOM 0 HH22 ARG A 39 -12.459 0.278 1.832 1.00 73.23 H new TER 548 ARG A 39