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+ 180:sc= -0.181 (180deg=-0.181) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= -0.0437 (180deg=-0.268) USER MOD Single : A 14 SER OG : rot -103:sc= -0.699 USER MOD Single : A 25 ASN : amide:sc= -2.99! C(o=-3!,f=-11!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.055 2.596 2.513 1.00 21.31 N ATOM 2 CA CYS A 1 -4.672 2.199 3.871 1.00 33.14 C ATOM 3 C CYS A 1 -3.262 2.680 4.165 1.00 53.24 C ATOM 4 O CYS A 1 -2.626 2.280 5.140 1.00 2.11 O ATOM 5 CB CYS A 1 -4.753 0.673 4.010 1.00 71.15 C ATOM 6 SG CYS A 1 -3.639 -0.243 2.883 1.00 74.32 S ATOM 0 H3 CYS A 1 -6.021 2.265 2.314 1.00 21.31 H new ATOM 0 HA CYS A 1 -5.357 2.653 4.587 1.00 33.14 H new ATOM 0 HB2 CYS A 1 -4.516 0.400 5.038 1.00 71.15 H new ATOM 0 HB3 CYS A 1 -5.779 0.356 3.825 1.00 71.15 H new ATOM 11 N GLU A 2 -2.815 3.578 3.347 1.00 4.31 N ATOM 12 CA GLU A 2 -1.463 4.073 3.401 1.00 62.52 C ATOM 13 C GLU A 2 -1.407 5.383 4.163 1.00 44.22 C ATOM 14 O GLU A 2 -2.429 6.052 4.340 1.00 34.35 O ATOM 15 CB GLU A 2 -0.957 4.251 1.970 1.00 31.22 C ATOM 16 CG GLU A 2 -1.813 5.205 1.151 1.00 71.12 C ATOM 17 CD GLU A 2 -1.754 4.929 -0.319 1.00 40.24 C ATOM 18 OE1 GLU A 2 -2.350 3.919 -0.757 1.00 55.35 O1- ATOM 19 OE2 GLU A 2 -1.155 5.713 -1.070 1.00 22.32 O ATOM 0 H GLU A 2 -3.381 3.999 2.610 1.00 4.31 H new ATOM 0 HA GLU A 2 -0.826 3.362 3.927 1.00 62.52 H new ATOM 0 HB2 GLU A 2 0.067 4.622 1.996 1.00 31.22 H new ATOM 0 HB3 GLU A 2 -0.931 3.280 1.476 1.00 31.22 H new ATOM 0 HG2 GLU A 2 -2.848 5.135 1.487 1.00 71.12 H new ATOM 0 HG3 GLU A 2 -1.486 6.228 1.336 1.00 71.12 H new ATOM 26 N ALA A 3 -0.233 5.735 4.597 1.00 20.23 N ATOM 27 CA ALA A 3 0.011 6.939 5.264 1.00 23.44 C ATOM 28 C ALA A 3 0.334 7.954 4.204 1.00 35.52 C ATOM 29 O ALA A 3 1.263 7.788 3.416 1.00 73.25 O ATOM 30 CB ALA A 3 1.147 6.768 6.255 1.00 45.23 C ATOM 0 H ALA A 3 0.599 5.156 4.482 1.00 20.23 H new ATOM 0 HA ALA A 3 -0.853 7.266 5.843 1.00 23.44 H new ATOM 0 HB1 ALA A 3 1.327 7.713 6.768 1.00 45.23 H new ATOM 0 HB2 ALA A 3 0.881 6.004 6.985 1.00 45.23 H new ATOM 0 HB3 ALA A 3 2.050 6.465 5.725 1.00 45.23 H new ATOM 36 N ILE A 4 -0.448 8.948 4.167 1.00 53.32 N ATOM 37 CA ILE A 4 -0.387 9.945 3.109 1.00 3.54 C ATOM 38 C ILE A 4 0.589 11.077 3.436 1.00 62.53 C ATOM 39 O ILE A 4 1.208 11.662 2.529 1.00 11.32 O ATOM 40 CB ILE A 4 -1.802 10.516 2.811 1.00 14.11 C ATOM 41 CG1 ILE A 4 -2.769 9.368 2.500 1.00 34.22 C ATOM 42 CG2 ILE A 4 -1.764 11.501 1.638 1.00 61.21 C ATOM 43 CD1 ILE A 4 -4.197 9.807 2.295 1.00 54.21 C ATOM 0 H ILE A 4 -1.170 9.125 4.865 1.00 53.32 H new ATOM 0 HA ILE A 4 -0.013 9.443 2.217 1.00 3.54 H new ATOM 0 HB ILE A 4 -2.148 11.054 3.694 1.00 14.11 H new ATOM 0 HG12 ILE A 4 -2.426 8.851 1.604 1.00 34.22 H new ATOM 0 HG13 ILE A 4 -2.735 8.647 3.317 1.00 34.22 H new ATOM 0 HG21 ILE A 4 -2.767 11.884 1.452 1.00 61.21 H new ATOM 0 HG22 ILE A 4 -1.098 12.329 1.880 1.00 61.21 H new ATOM 0 HG23 ILE A 4 -1.399 10.991 0.746 1.00 61.21 H new ATOM 0 HD11 ILE A 4 -4.818 8.937 2.080 1.00 54.21 H new ATOM 0 HD12 ILE A 4 -4.560 10.297 3.198 1.00 54.21 H new ATOM 0 HD13 ILE A 4 -4.247 10.504 1.459 1.00 54.21 H new ATOM 55 N TYR A 5 0.772 11.363 4.691 1.00 61.53 N ATOM 56 CA TYR A 5 1.700 12.401 5.061 1.00 72.12 C ATOM 57 C TYR A 5 3.055 11.781 5.218 1.00 5.01 C ATOM 58 O TYR A 5 4.065 12.312 4.757 1.00 23.14 O ATOM 59 CB TYR A 5 1.290 13.091 6.358 1.00 20.51 C ATOM 60 CG TYR A 5 2.156 14.290 6.678 1.00 74.33 C ATOM 61 CD1 TYR A 5 2.015 15.460 5.962 1.00 31.21 C ATOM 62 CD2 TYR A 5 3.121 14.246 7.677 1.00 0.22 C ATOM 63 CE1 TYR A 5 2.799 16.551 6.219 1.00 11.41 C ATOM 64 CE2 TYR A 5 3.912 15.345 7.942 1.00 23.23 C ATOM 65 CZ TYR A 5 3.744 16.493 7.207 1.00 52.45 C ATOM 66 OH TYR A 5 4.528 17.588 7.455 1.00 74.43 O ATOM 0 H TYR A 5 0.301 10.902 5.469 1.00 61.53 H new ATOM 0 HA TYR A 5 1.710 13.163 4.281 1.00 72.12 H new ATOM 0 HB2 TYR A 5 0.250 13.408 6.283 1.00 20.51 H new ATOM 0 HB3 TYR A 5 1.347 12.377 7.179 1.00 20.51 H new ATOM 0 HD1 TYR A 5 1.270 15.516 5.182 1.00 31.21 H new ATOM 0 HD2 TYR A 5 3.253 13.342 8.252 1.00 0.22 H new ATOM 0 HE1 TYR A 5 2.672 17.456 5.643 1.00 11.41 H new ATOM 0 HE2 TYR A 5 4.658 15.303 8.722 1.00 23.23 H new ATOM 0 HH TYR A 5 5.148 17.387 8.187 1.00 74.43 H new ATOM 76 N ALA A 6 3.067 10.644 5.831 1.00 20.20 N ATOM 77 CA ALA A 6 4.278 9.896 6.006 1.00 44.04 C ATOM 78 C ALA A 6 4.295 8.773 4.996 1.00 34.42 C ATOM 79 O ALA A 6 3.951 7.645 5.310 1.00 62.34 O ATOM 80 CB ALA A 6 4.409 9.370 7.433 1.00 73.10 C ATOM 0 H ALA A 6 2.238 10.202 6.228 1.00 20.20 H new ATOM 0 HA ALA A 6 5.137 10.547 5.840 1.00 44.04 H new ATOM 0 HB1 ALA A 6 5.338 8.808 7.530 1.00 73.10 H new ATOM 0 HB2 ALA A 6 4.417 10.208 8.130 1.00 73.10 H new ATOM 0 HB3 ALA A 6 3.565 8.718 7.659 1.00 73.10 H new ATOM 86 N ALA A 7 4.636 9.125 3.765 1.00 71.35 N ATOM 87 CA ALA A 7 4.617 8.205 2.637 1.00 51.35 C ATOM 88 C ALA A 7 5.435 6.944 2.920 1.00 25.03 C ATOM 89 O ALA A 7 6.649 7.021 3.161 1.00 1.45 O ATOM 90 CB ALA A 7 5.122 8.899 1.383 1.00 3.42 C ATOM 0 H ALA A 7 4.937 10.068 3.518 1.00 71.35 H new ATOM 0 HA ALA A 7 3.584 7.895 2.479 1.00 51.35 H new ATOM 0 HB1 ALA A 7 5.103 8.200 0.547 1.00 3.42 H new ATOM 0 HB2 ALA A 7 4.483 9.752 1.157 1.00 3.42 H new ATOM 0 HB3 ALA A 7 6.144 9.243 1.544 1.00 3.42 H new ATOM 96 N PRO A 8 4.789 5.776 2.939 1.00 32.10 N ATOM 97 CA PRO A 8 5.452 4.537 3.199 1.00 12.23 C ATOM 98 C PRO A 8 5.962 3.891 1.922 1.00 34.15 C ATOM 99 O PRO A 8 5.173 3.433 1.074 1.00 72.30 O ATOM 100 CB PRO A 8 4.366 3.677 3.851 1.00 3.32 C ATOM 101 CG PRO A 8 3.052 4.273 3.426 1.00 74.31 C ATOM 102 CD PRO A 8 3.348 5.575 2.720 1.00 32.03 C ATOM 0 HA PRO A 8 6.334 4.663 3.827 1.00 12.23 H new ATOM 0 HB2 PRO A 8 4.445 2.639 3.529 1.00 3.32 H new ATOM 0 HB3 PRO A 8 4.464 3.683 4.937 1.00 3.32 H new ATOM 0 HG2 PRO A 8 2.519 3.591 2.764 1.00 74.31 H new ATOM 0 HG3 PRO A 8 2.411 4.444 4.291 1.00 74.31 H new ATOM 0 HD2 PRO A 8 3.109 5.517 1.658 1.00 32.03 H new ATOM 0 HD3 PRO A 8 2.763 6.396 3.134 1.00 32.03 H new ATOM 110 N LYS A 9 7.258 3.897 1.751 1.00 23.43 N ATOM 111 CA LYS A 9 7.847 3.272 0.604 1.00 43.15 C ATOM 112 C LYS A 9 8.126 1.819 0.907 1.00 75.40 C ATOM 113 O LYS A 9 8.435 1.453 2.059 1.00 74.43 O ATOM 114 CB LYS A 9 9.088 4.030 0.089 1.00 33.41 C ATOM 115 CG LYS A 9 10.202 4.236 1.093 1.00 33.25 C ATOM 116 CD LYS A 9 11.320 5.074 0.486 1.00 53.24 C ATOM 117 CE LYS A 9 12.415 5.398 1.491 1.00 24.33 C ATOM 118 NZ LYS A 9 11.907 6.169 2.645 1.00 21.34 N1+ ATOM 0 H LYS A 9 7.923 4.329 2.393 1.00 23.43 H new ATOM 0 HA LYS A 9 7.134 3.315 -0.219 1.00 43.15 H new ATOM 0 HB2 LYS A 9 9.492 3.488 -0.766 1.00 33.41 H new ATOM 0 HB3 LYS A 9 8.768 5.006 -0.275 1.00 33.41 H new ATOM 0 HG2 LYS A 9 9.811 4.730 1.982 1.00 33.25 H new ATOM 0 HG3 LYS A 9 10.595 3.271 1.412 1.00 33.25 H new ATOM 0 HD2 LYS A 9 11.753 4.539 -0.359 1.00 53.24 H new ATOM 0 HD3 LYS A 9 10.903 6.002 0.095 1.00 53.24 H new ATOM 0 HE2 LYS A 9 12.865 4.471 1.846 1.00 24.33 H new ATOM 0 HE3 LYS A 9 13.203 5.966 0.996 1.00 24.33 H new ATOM 0 HZ1 LYS A 9 12.708 6.568 3.176 1.00 21.34 H new ATOM 0 HZ2 LYS A 9 11.298 6.941 2.306 1.00 21.34 H new ATOM 0 HZ3 LYS A 9 11.358 5.542 3.267 1.00 21.34 H new ATOM 132 N CYS A 10 7.992 0.997 -0.068 1.00 70.02 N ATOM 133 CA CYS A 10 8.098 -0.407 0.130 1.00 62.40 C ATOM 134 C CYS A 10 9.089 -1.026 -0.816 1.00 23.21 C ATOM 135 O CYS A 10 9.408 -0.474 -1.889 1.00 41.12 O ATOM 136 CB CYS A 10 6.735 -1.060 -0.083 1.00 63.41 C ATOM 137 SG CYS A 10 6.059 -0.802 -1.759 1.00 23.02 S ATOM 0 H CYS A 10 7.805 1.277 -1.031 1.00 70.02 H new ATOM 0 HA CYS A 10 8.444 -0.573 1.150 1.00 62.40 H new ATOM 0 HB2 CYS A 10 6.820 -2.130 0.105 1.00 63.41 H new ATOM 0 HB3 CYS A 10 6.032 -0.663 0.649 1.00 63.41 H new ATOM 142 N ARG A 11 9.618 -2.123 -0.394 1.00 71.35 N ATOM 143 CA ARG A 11 10.442 -2.956 -1.217 1.00 23.42 C ATOM 144 C ARG A 11 9.712 -4.266 -1.394 1.00 62.14 C ATOM 145 O ARG A 11 9.728 -4.883 -2.455 1.00 33.54 O ATOM 146 CB ARG A 11 11.807 -3.178 -0.569 1.00 1.43 C ATOM 147 CG ARG A 11 12.580 -1.886 -0.304 1.00 22.42 C ATOM 148 CD ARG A 11 12.730 -1.071 -1.577 1.00 51.23 C ATOM 149 NE ARG A 11 13.330 0.240 -1.343 1.00 5.12 N ATOM 150 CZ ARG A 11 12.782 1.410 -1.730 1.00 43.21 C ATOM 151 NH1 ARG A 11 11.523 1.454 -2.185 1.00 14.23 N1+ ATOM 152 NH2 ARG A 11 13.478 2.536 -1.615 1.00 12.40 N ATOM 0 H ARG A 11 9.490 -2.478 0.554 1.00 71.35 H new ATOM 0 HA ARG A 11 10.623 -2.484 -2.183 1.00 23.42 H new ATOM 0 HB2 ARG A 11 11.670 -3.708 0.373 1.00 1.43 H new ATOM 0 HB3 ARG A 11 12.405 -3.823 -1.214 1.00 1.43 H new ATOM 0 HG2 ARG A 11 12.061 -1.296 0.451 1.00 22.42 H new ATOM 0 HG3 ARG A 11 13.565 -2.123 0.098 1.00 22.42 H new ATOM 0 HD2 ARG A 11 13.344 -1.625 -2.287 1.00 51.23 H new ATOM 0 HD3 ARG A 11 11.750 -0.940 -2.037 1.00 51.23 H new ATOM 0 HE ARG A 11 14.224 0.273 -0.854 1.00 5.12 H new ATOM 0 HH11 ARG A 11 10.971 0.598 -2.241 1.00 14.23 H new ATOM 0 HH12 ARG A 11 11.117 2.343 -2.476 1.00 14.23 H new ATOM 0 HH21 ARG A 11 14.424 2.514 -1.235 1.00 12.40 H new ATOM 0 HH22 ARG A 11 13.066 3.422 -1.907 1.00 12.40 H new ATOM 166 N ARG A 12 9.032 -4.648 -0.347 1.00 65.34 N ATOM 167 CA ARG A 12 8.233 -5.832 -0.305 1.00 73.53 C ATOM 168 C ARG A 12 6.875 -5.516 0.229 1.00 10.43 C ATOM 169 O ARG A 12 6.684 -4.526 0.919 1.00 12.31 O ATOM 170 CB ARG A 12 8.910 -6.898 0.535 1.00 23.22 C ATOM 171 CG ARG A 12 9.480 -6.380 1.846 1.00 31.30 C ATOM 172 CD ARG A 12 10.272 -7.442 2.566 1.00 62.45 C ATOM 173 NE ARG A 12 11.350 -7.953 1.728 1.00 50.40 N ATOM 174 CZ ARG A 12 12.294 -8.794 2.117 1.00 0.10 C ATOM 175 NH1 ARG A 12 12.346 -9.213 3.382 1.00 42.11 N1+ ATOM 176 NH2 ARG A 12 13.203 -9.192 1.248 1.00 33.21 N ATOM 0 H ARG A 12 9.022 -4.122 0.527 1.00 65.34 H new ATOM 0 HA ARG A 12 8.123 -6.219 -1.318 1.00 73.53 H new ATOM 0 HB2 ARG A 12 8.191 -7.688 0.750 1.00 23.22 H new ATOM 0 HB3 ARG A 12 9.714 -7.349 -0.047 1.00 23.22 H new ATOM 0 HG2 ARG A 12 10.119 -5.519 1.650 1.00 31.30 H new ATOM 0 HG3 ARG A 12 8.667 -6.035 2.486 1.00 31.30 H new ATOM 0 HD2 ARG A 12 10.687 -7.029 3.486 1.00 62.45 H new ATOM 0 HD3 ARG A 12 9.612 -8.260 2.853 1.00 62.45 H new ATOM 0 HE ARG A 12 11.379 -7.635 0.759 1.00 50.40 H new ATOM 0 HH11 ARG A 12 11.655 -8.885 4.057 1.00 42.11 H new ATOM 0 HH12 ARG A 12 13.077 -9.862 3.675 1.00 42.11 H new ATOM 0 HH21 ARG A 12 13.173 -8.851 0.287 1.00 33.21 H new ATOM 0 HH22 ARG A 12 13.936 -9.840 1.537 1.00 33.21 H new ATOM 190 N ASP A 13 5.938 -6.359 -0.075 1.00 24.23 N ATOM 191 CA ASP A 13 4.568 -6.189 0.332 1.00 44.45 C ATOM 192 C ASP A 13 4.453 -6.214 1.823 1.00 33.10 C ATOM 193 O ASP A 13 3.682 -5.458 2.427 1.00 70.21 O ATOM 194 CB ASP A 13 3.723 -7.269 -0.290 1.00 13.05 C ATOM 195 CG ASP A 13 3.501 -7.064 -1.767 1.00 22.33 C ATOM 196 OD1 ASP A 13 2.520 -6.406 -2.150 1.00 61.34 O ATOM 197 OD2 ASP A 13 4.316 -7.562 -2.576 1.00 51.31 O1- ATOM 0 H ASP A 13 6.102 -7.203 -0.624 1.00 24.23 H new ATOM 0 HA ASP A 13 4.210 -5.218 -0.011 1.00 44.45 H new ATOM 0 HB2 ASP A 13 4.202 -8.235 -0.131 1.00 13.05 H new ATOM 0 HB3 ASP A 13 2.758 -7.305 0.216 1.00 13.05 H new ATOM 202 N SER A 14 5.287 -7.011 2.413 1.00 74.25 N ATOM 203 CA SER A 14 5.358 -7.189 3.836 1.00 71.21 C ATOM 204 C SER A 14 5.846 -5.935 4.580 1.00 74.54 C ATOM 205 O SER A 14 5.896 -5.907 5.816 1.00 45.20 O ATOM 206 CB SER A 14 6.231 -8.357 4.090 1.00 42.44 C ATOM 207 OG SER A 14 7.374 -8.290 3.271 1.00 5.45 O ATOM 0 H SER A 14 5.963 -7.578 1.902 1.00 74.25 H new ATOM 0 HA SER A 14 4.356 -7.365 4.228 1.00 71.21 H new ATOM 0 HB2 SER A 14 6.526 -8.380 5.139 1.00 42.44 H new ATOM 0 HB3 SER A 14 5.685 -9.279 3.892 1.00 42.44 H new ATOM 0 HG SER A 14 7.278 -8.916 2.523 1.00 5.45 H new ATOM 213 N ASP A 15 6.252 -4.933 3.828 1.00 43.13 N ATOM 214 CA ASP A 15 6.555 -3.608 4.394 1.00 73.51 C ATOM 215 C ASP A 15 5.319 -3.044 5.045 1.00 32.01 C ATOM 216 O ASP A 15 5.375 -2.465 6.144 1.00 71.11 O ATOM 217 CB ASP A 15 7.045 -2.601 3.338 1.00 21.24 C ATOM 218 CG ASP A 15 8.526 -2.644 3.080 1.00 22.44 C ATOM 219 OD1 ASP A 15 9.288 -2.105 3.905 1.00 55.23 O1- ATOM 220 OD2 ASP A 15 8.968 -3.177 2.044 1.00 2.51 O ATOM 0 H ASP A 15 6.384 -4.998 2.819 1.00 43.13 H new ATOM 0 HA ASP A 15 7.357 -3.754 5.117 1.00 73.51 H new ATOM 0 HB2 ASP A 15 6.520 -2.790 2.402 1.00 21.24 H new ATOM 0 HB3 ASP A 15 6.773 -1.595 3.659 1.00 21.24 H new ATOM 225 N CYS A 16 4.197 -3.244 4.394 1.00 14.24 N ATOM 226 CA CYS A 16 2.955 -2.762 4.854 1.00 11.21 C ATOM 227 C CYS A 16 1.959 -3.904 4.785 1.00 44.15 C ATOM 228 O CYS A 16 1.450 -4.221 3.717 1.00 31.25 O ATOM 229 CB CYS A 16 2.541 -1.607 3.977 1.00 11.24 C ATOM 230 SG CYS A 16 3.724 -0.201 4.002 1.00 70.13 S ATOM 0 H CYS A 16 4.141 -3.758 3.515 1.00 14.24 H new ATOM 0 HA CYS A 16 3.009 -2.407 5.883 1.00 11.21 H new ATOM 0 HB2 CYS A 16 2.433 -1.961 2.952 1.00 11.24 H new ATOM 0 HB3 CYS A 16 1.561 -1.252 4.297 1.00 11.24 H new ATOM 235 N PRO A 17 1.719 -4.574 5.914 1.00 72.05 N ATOM 236 CA PRO A 17 0.924 -5.799 5.956 1.00 62.54 C ATOM 237 C PRO A 17 -0.604 -5.593 5.954 1.00 52.23 C ATOM 238 O PRO A 17 -1.130 -4.496 5.621 1.00 34.52 O ATOM 239 CB PRO A 17 1.380 -6.434 7.272 1.00 14.11 C ATOM 240 CG PRO A 17 1.684 -5.277 8.156 1.00 3.43 C ATOM 241 CD PRO A 17 2.195 -4.182 7.262 1.00 61.15 C ATOM 0 HA PRO A 17 1.085 -6.400 5.061 1.00 62.54 H new ATOM 0 HB2 PRO A 17 0.601 -7.066 7.699 1.00 14.11 H new ATOM 0 HB3 PRO A 17 2.258 -7.064 7.126 1.00 14.11 H new ATOM 0 HG2 PRO A 17 0.793 -4.955 8.694 1.00 3.43 H new ATOM 0 HG3 PRO A 17 2.429 -5.546 8.905 1.00 3.43 H new ATOM 0 HD2 PRO A 17 1.803 -3.209 7.557 1.00 61.15 H new ATOM 0 HD3 PRO A 17 3.282 -4.111 7.297 1.00 61.15 H new ATOM 249 N GLY A 18 -1.293 -6.677 6.280 1.00 25.23 N ATOM 250 CA GLY A 18 -2.719 -6.698 6.390 1.00 34.11 C ATOM 251 C GLY A 18 -3.405 -6.442 5.083 1.00 11.34 C ATOM 252 O GLY A 18 -3.321 -7.255 4.140 1.00 10.33 O ATOM 0 H GLY A 18 -0.855 -7.577 6.476 1.00 25.23 H new ATOM 0 HA2 GLY A 18 -3.035 -7.667 6.778 1.00 34.11 H new ATOM 0 HA3 GLY A 18 -3.034 -5.947 7.114 1.00 34.11 H new ATOM 256 N ALA A 19 -4.037 -5.307 5.003 1.00 60.14 N ATOM 257 CA ALA A 19 -4.803 -4.931 3.846 1.00 3.12 C ATOM 258 C ALA A 19 -3.942 -4.221 2.818 1.00 11.34 C ATOM 259 O ALA A 19 -4.331 -4.094 1.659 1.00 11.25 O ATOM 260 CB ALA A 19 -5.964 -4.044 4.263 1.00 44.31 C ATOM 0 H ALA A 19 -4.036 -4.608 5.746 1.00 60.14 H new ATOM 0 HA ALA A 19 -5.189 -5.840 3.384 1.00 3.12 H new ATOM 0 HB1 ALA A 19 -6.541 -3.762 3.382 1.00 44.31 H new ATOM 0 HB2 ALA A 19 -6.605 -4.586 4.958 1.00 44.31 H new ATOM 0 HB3 ALA A 19 -5.580 -3.146 4.748 1.00 44.31 H new ATOM 266 N CYS A 20 -2.779 -3.790 3.214 1.00 43.40 N ATOM 267 CA CYS A 20 -1.948 -3.038 2.327 1.00 1.54 C ATOM 268 C CYS A 20 -1.016 -3.952 1.550 1.00 53.45 C ATOM 269 O CYS A 20 -0.749 -5.092 1.966 1.00 44.14 O ATOM 270 CB CYS A 20 -1.149 -2.029 3.123 1.00 52.31 C ATOM 271 SG CYS A 20 -2.155 -0.881 4.124 1.00 73.34 S ATOM 0 H CYS A 20 -2.388 -3.947 4.143 1.00 43.40 H new ATOM 0 HA CYS A 20 -2.581 -2.517 1.609 1.00 1.54 H new ATOM 0 HB2 CYS A 20 -0.468 -2.565 3.784 1.00 52.31 H new ATOM 0 HB3 CYS A 20 -0.535 -1.448 2.435 1.00 52.31 H new ATOM 276 N ILE A 21 -0.586 -3.489 0.402 1.00 54.04 N ATOM 277 CA ILE A 21 0.388 -4.187 -0.408 1.00 62.04 C ATOM 278 C ILE A 21 1.459 -3.199 -0.826 1.00 64.54 C ATOM 279 O ILE A 21 1.379 -2.000 -0.482 1.00 42.22 O ATOM 280 CB ILE A 21 -0.222 -4.809 -1.705 1.00 14.21 C ATOM 281 CG1 ILE A 21 -0.817 -3.719 -2.622 1.00 63.02 C ATOM 282 CG2 ILE A 21 -1.264 -5.867 -1.370 1.00 3.50 C ATOM 283 CD1 ILE A 21 -1.236 -4.225 -3.986 1.00 65.22 C ATOM 0 H ILE A 21 -0.904 -2.608 -0.002 1.00 54.04 H new ATOM 0 HA ILE A 21 0.784 -5.003 0.197 1.00 62.04 H new ATOM 0 HB ILE A 21 0.587 -5.296 -2.248 1.00 14.21 H new ATOM 0 HG12 ILE A 21 -1.682 -3.276 -2.129 1.00 63.02 H new ATOM 0 HG13 ILE A 21 -0.081 -2.925 -2.750 1.00 63.02 H new ATOM 0 HG21 ILE A 21 -1.671 -6.282 -2.292 1.00 3.50 H new ATOM 0 HG22 ILE A 21 -0.800 -6.663 -0.788 1.00 3.50 H new ATOM 0 HG23 ILE A 21 -2.068 -5.415 -0.790 1.00 3.50 H new ATOM 0 HD11 ILE A 21 -1.644 -3.400 -4.571 1.00 65.22 H new ATOM 0 HD12 ILE A 21 -0.371 -4.642 -4.501 1.00 65.22 H new ATOM 0 HD13 ILE A 21 -1.996 -4.998 -3.870 1.00 65.22 H new ATOM 295 N CYS A 22 2.429 -3.681 -1.560 1.00 61.40 N ATOM 296 CA CYS A 22 3.469 -2.852 -2.109 1.00 71.44 C ATOM 297 C CYS A 22 3.134 -2.614 -3.563 1.00 35.04 C ATOM 298 O CYS A 22 2.881 -3.568 -4.311 1.00 74.20 O ATOM 299 CB CYS A 22 4.832 -3.547 -1.988 1.00 1.30 C ATOM 300 SG CYS A 22 6.238 -2.605 -2.661 1.00 41.00 S ATOM 0 H CYS A 22 2.519 -4.669 -1.795 1.00 61.40 H new ATOM 0 HA CYS A 22 3.530 -1.909 -1.566 1.00 71.44 H new ATOM 0 HB2 CYS A 22 5.024 -3.756 -0.936 1.00 1.30 H new ATOM 0 HB3 CYS A 22 4.780 -4.508 -2.499 1.00 1.30 H new ATOM 305 N ARG A 23 3.090 -1.379 -3.969 1.00 20.24 N ATOM 306 CA ARG A 23 2.744 -1.049 -5.317 1.00 42.23 C ATOM 307 C ARG A 23 4.001 -0.973 -6.167 1.00 53.11 C ATOM 308 O ARG A 23 5.117 -0.815 -5.642 1.00 33.43 O ATOM 309 CB ARG A 23 2.095 0.300 -5.382 1.00 12.20 C ATOM 310 CG ARG A 23 0.944 0.560 -4.457 1.00 23.35 C ATOM 311 CD ARG A 23 0.497 1.979 -4.680 1.00 34.14 C ATOM 312 NE ARG A 23 -0.557 2.421 -3.783 1.00 51.21 N ATOM 313 CZ ARG A 23 -1.678 3.001 -4.203 1.00 4.41 C ATOM 314 NH1 ARG A 23 -2.024 2.933 -5.490 1.00 71.31 N1+ ATOM 315 NH2 ARG A 23 -2.473 3.616 -3.348 1.00 44.01 N ATOM 0 H ARG A 23 3.293 -0.575 -3.375 1.00 20.24 H new ATOM 0 HA ARG A 23 2.063 -1.819 -5.680 1.00 42.23 H new ATOM 0 HB2 ARG A 23 2.860 1.051 -5.186 1.00 12.20 H new ATOM 0 HB3 ARG A 23 1.748 0.457 -6.403 1.00 12.20 H new ATOM 0 HG2 ARG A 23 0.128 -0.135 -4.656 1.00 23.35 H new ATOM 0 HG3 ARG A 23 1.244 0.411 -3.420 1.00 23.35 H new ATOM 0 HD2 ARG A 23 1.356 2.640 -4.566 1.00 34.14 H new ATOM 0 HD3 ARG A 23 0.150 2.081 -5.708 1.00 34.14 H new ATOM 0 HE ARG A 23 -0.431 2.279 -2.781 1.00 51.21 H new ATOM 0 HH11 ARG A 23 -1.429 2.436 -6.153 1.00 71.31 H new ATOM 0 HH12 ARG A 23 -2.884 3.378 -5.811 1.00 71.31 H new ATOM 0 HH21 ARG A 23 -2.229 3.649 -2.358 1.00 44.01 H new ATOM 0 HH22 ARG A 23 -3.331 4.059 -3.677 1.00 44.01 H new ATOM 329 N GLY A 24 3.810 -0.966 -7.470 1.00 1.05 N ATOM 330 CA GLY A 24 4.911 -0.912 -8.419 1.00 72.53 C ATOM 331 C GLY A 24 5.566 0.460 -8.473 1.00 31.20 C ATOM 332 O GLY A 24 6.605 0.646 -9.114 1.00 51.22 O ATOM 0 H GLY A 24 2.888 -0.998 -7.905 1.00 1.05 H new ATOM 0 HA2 GLY A 24 5.658 -1.657 -8.147 1.00 72.53 H new ATOM 0 HA3 GLY A 24 4.545 -1.176 -9.411 1.00 72.53 H new ATOM 336 N ASN A 25 4.987 1.409 -7.770 1.00 11.04 N ATOM 337 CA ASN A 25 5.516 2.762 -7.715 1.00 51.20 C ATOM 338 C ASN A 25 6.528 2.851 -6.578 1.00 1.11 C ATOM 339 O ASN A 25 7.252 3.847 -6.447 1.00 61.41 O ATOM 340 CB ASN A 25 4.379 3.810 -7.518 1.00 34.55 C ATOM 341 CG ASN A 25 3.742 3.803 -6.123 1.00 0.51 C ATOM 342 OD1 ASN A 25 3.753 2.798 -5.425 1.00 42.30 O ATOM 343 ND2 ASN A 25 3.147 4.906 -5.733 1.00 41.14 N ATOM 0 H ASN A 25 4.139 1.269 -7.221 1.00 11.04 H new ATOM 0 HA ASN A 25 6.004 2.989 -8.663 1.00 51.20 H new ATOM 0 HB2 ASN A 25 4.780 4.804 -7.715 1.00 34.55 H new ATOM 0 HB3 ASN A 25 3.601 3.627 -8.260 1.00 34.55 H new ATOM 0 HD21 ASN A 25 2.678 4.940 -4.828 1.00 41.14 H new ATOM 0 HD22 ASN A 25 3.153 5.729 -6.335 1.00 41.14 H new ATOM 350 N GLY A 26 6.547 1.813 -5.741 1.00 64.52 N ATOM 351 CA GLY A 26 7.537 1.710 -4.703 1.00 11.13 C ATOM 352 C GLY A 26 6.993 2.155 -3.391 1.00 41.02 C ATOM 353 O GLY A 26 7.732 2.354 -2.444 1.00 24.21 O ATOM 0 H GLY A 26 5.883 1.039 -5.773 1.00 64.52 H new ATOM 0 HA2 GLY A 26 7.880 0.678 -4.626 1.00 11.13 H new ATOM 0 HA3 GLY A 26 8.405 2.316 -4.964 1.00 11.13 H new ATOM 357 N TYR A 27 5.701 2.309 -3.341 1.00 43.45 N ATOM 358 CA TYR A 27 5.005 2.750 -2.176 1.00 51.22 C ATOM 359 C TYR A 27 3.929 1.765 -1.807 1.00 52.54 C ATOM 360 O TYR A 27 3.490 0.990 -2.639 1.00 61.44 O ATOM 361 CB TYR A 27 4.404 4.109 -2.442 1.00 1.33 C ATOM 362 CG TYR A 27 5.406 5.240 -2.422 1.00 70.33 C ATOM 363 CD1 TYR A 27 5.800 5.799 -1.222 1.00 23.20 C ATOM 364 CD2 TYR A 27 5.957 5.744 -3.592 1.00 30.34 C ATOM 365 CE1 TYR A 27 6.709 6.824 -1.177 1.00 1.34 C ATOM 366 CE2 TYR A 27 6.872 6.776 -3.557 1.00 20.54 C ATOM 367 CZ TYR A 27 7.242 7.310 -2.342 1.00 42.45 C ATOM 368 OH TYR A 27 8.146 8.341 -2.296 1.00 62.24 O ATOM 0 H TYR A 27 5.089 2.125 -4.136 1.00 43.45 H new ATOM 0 HA TYR A 27 5.703 2.821 -1.342 1.00 51.22 H new ATOM 0 HB2 TYR A 27 3.910 4.092 -3.413 1.00 1.33 H new ATOM 0 HB3 TYR A 27 3.634 4.306 -1.696 1.00 1.33 H new ATOM 0 HD1 TYR A 27 5.383 5.421 -0.300 1.00 23.20 H new ATOM 0 HD2 TYR A 27 5.666 5.323 -4.543 1.00 30.34 H new ATOM 0 HE1 TYR A 27 7.004 7.247 -0.228 1.00 1.34 H new ATOM 0 HE2 TYR A 27 7.294 7.162 -4.473 1.00 20.54 H new ATOM 0 HH TYR A 27 8.430 8.568 -3.206 1.00 62.24 H new ATOM 378 N CYS A 28 3.535 1.771 -0.571 1.00 12.40 N ATOM 379 CA CYS A 28 2.487 0.892 -0.101 1.00 62.42 C ATOM 380 C CYS A 28 1.121 1.452 -0.467 1.00 2.54 C ATOM 381 O CYS A 28 1.004 2.612 -0.888 1.00 52.45 O ATOM 382 CB CYS A 28 2.565 0.741 1.410 1.00 41.22 C ATOM 383 SG CYS A 28 4.147 0.124 2.047 1.00 20.35 S ATOM 0 H CYS A 28 3.925 2.382 0.147 1.00 12.40 H new ATOM 0 HA CYS A 28 2.622 -0.080 -0.576 1.00 62.42 H new ATOM 0 HB2 CYS A 28 2.361 1.710 1.866 1.00 41.22 H new ATOM 0 HB3 CYS A 28 1.774 0.064 1.732 1.00 41.22 H new ATOM 388 N GLY A 29 0.101 0.638 -0.348 1.00 1.31 N ATOM 389 CA GLY A 29 -1.237 1.121 -0.556 1.00 5.32 C ATOM 390 C GLY A 29 -2.237 0.023 -0.601 1.00 23.15 C ATOM 391 O GLY A 29 -1.884 -1.138 -0.361 1.00 52.45 O ATOM 0 H GLY A 29 0.172 -0.351 -0.111 1.00 1.31 H new ATOM 0 HA2 GLY A 29 -1.498 1.814 0.244 1.00 5.32 H new ATOM 0 HA3 GLY A 29 -1.276 1.683 -1.489 1.00 5.32 H new ATOM 395 N GLU A 30 -3.489 0.387 -0.870 1.00 22.04 N ATOM 396 CA GLU A 30 -4.568 -0.554 -1.032 1.00 53.40 C ATOM 397 C GLU A 30 -4.269 -1.496 -2.204 1.00 63.22 C ATOM 398 O GLU A 30 -3.545 -1.140 -3.142 1.00 23.53 O ATOM 399 CB GLU A 30 -5.878 0.231 -1.252 1.00 4.13 C ATOM 400 CG GLU A 30 -7.121 -0.586 -1.577 1.00 32.10 C ATOM 401 CD GLU A 30 -7.490 -1.592 -0.519 1.00 23.11 C ATOM 402 OE1 GLU A 30 -8.230 -1.255 0.411 1.00 74.55 O ATOM 403 OE2 GLU A 30 -7.065 -2.752 -0.628 1.00 74.21 O1- ATOM 0 H GLU A 30 -3.775 1.360 -0.981 1.00 22.04 H new ATOM 0 HA GLU A 30 -4.675 -1.169 -0.139 1.00 53.40 H new ATOM 0 HB2 GLU A 30 -6.080 0.814 -0.353 1.00 4.13 H new ATOM 0 HB3 GLU A 30 -5.716 0.941 -2.063 1.00 4.13 H new ATOM 0 HG2 GLU A 30 -7.960 0.093 -1.726 1.00 32.10 H new ATOM 0 HG3 GLU A 30 -6.963 -1.108 -2.520 1.00 32.10 H new ATOM 410 N ALA A 31 -4.854 -2.655 -2.153 1.00 13.55 N ATOM 411 CA ALA A 31 -4.637 -3.714 -3.117 1.00 21.20 C ATOM 412 C ALA A 31 -5.456 -3.514 -4.397 1.00 52.44 C ATOM 413 O ALA A 31 -5.647 -4.446 -5.179 1.00 32.30 O ATOM 414 CB ALA A 31 -4.919 -5.066 -2.483 1.00 24.55 C ATOM 0 H ALA A 31 -5.518 -2.906 -1.420 1.00 13.55 H new ATOM 0 HA ALA A 31 -3.589 -3.680 -3.415 1.00 21.20 H new ATOM 0 HB1 ALA A 31 -4.752 -5.854 -3.217 1.00 24.55 H new ATOM 0 HB2 ALA A 31 -4.253 -5.215 -1.633 1.00 24.55 H new ATOM 0 HB3 ALA A 31 -5.954 -5.100 -2.143 1.00 24.55 H new ATOM 420 N ILE A 32 -5.950 -2.316 -4.604 1.00 55.01 N ATOM 421 CA ILE A 32 -6.628 -2.000 -5.835 1.00 4.22 C ATOM 422 C ILE A 32 -5.593 -1.398 -6.752 1.00 25.45 C ATOM 423 O ILE A 32 -4.870 -0.471 -6.372 1.00 30.34 O ATOM 424 CB ILE A 32 -7.794 -0.990 -5.660 1.00 20.43 C ATOM 425 CG1 ILE A 32 -8.850 -1.485 -4.656 1.00 23.45 C ATOM 426 CG2 ILE A 32 -8.451 -0.646 -7.007 1.00 33.41 C ATOM 427 CD1 ILE A 32 -9.549 -2.772 -5.063 1.00 22.23 C ATOM 0 H ILE A 32 -5.894 -1.547 -3.936 1.00 55.01 H new ATOM 0 HA ILE A 32 -7.074 -2.913 -6.230 1.00 4.22 H new ATOM 0 HB ILE A 32 -7.354 -0.081 -5.251 1.00 20.43 H new ATOM 0 HG12 ILE A 32 -8.371 -1.636 -3.689 1.00 23.45 H new ATOM 0 HG13 ILE A 32 -9.600 -0.705 -4.522 1.00 23.45 H new ATOM 0 HG21 ILE A 32 -9.263 0.063 -6.845 1.00 33.41 H new ATOM 0 HG22 ILE A 32 -7.709 -0.203 -7.671 1.00 33.41 H new ATOM 0 HG23 ILE A 32 -8.848 -1.554 -7.461 1.00 33.41 H new ATOM 0 HD11 ILE A 32 -10.276 -3.048 -4.299 1.00 22.23 H new ATOM 0 HD12 ILE A 32 -10.060 -2.623 -6.014 1.00 22.23 H new ATOM 0 HD13 ILE A 32 -8.812 -3.569 -5.168 1.00 22.23 H new ATOM 439 N TYR A 33 -5.527 -1.907 -7.917 1.00 63.01 N ATOM 440 CA TYR A 33 -4.527 -1.525 -8.884 1.00 74.44 C ATOM 441 C TYR A 33 -5.004 -0.385 -9.752 1.00 24.45 C ATOM 442 O TYR A 33 -4.199 0.351 -10.339 1.00 52.12 O ATOM 443 CB TYR A 33 -4.112 -2.730 -9.709 1.00 14.13 C ATOM 444 CG TYR A 33 -3.224 -3.694 -8.955 1.00 51.50 C ATOM 445 CD1 TYR A 33 -3.737 -4.587 -8.021 1.00 73.30 C ATOM 446 CD2 TYR A 33 -1.864 -3.700 -9.177 1.00 65.30 C ATOM 447 CE1 TYR A 33 -2.911 -5.451 -7.334 1.00 74.14 C ATOM 448 CE2 TYR A 33 -1.036 -4.561 -8.500 1.00 43.53 C ATOM 449 CZ TYR A 33 -1.561 -5.432 -7.582 1.00 23.43 C ATOM 450 OH TYR A 33 -0.724 -6.278 -6.899 1.00 70.41 O ATOM 0 H TYR A 33 -6.174 -2.621 -8.254 1.00 63.01 H new ATOM 0 HA TYR A 33 -3.649 -1.163 -8.349 1.00 74.44 H new ATOM 0 HB2 TYR A 33 -5.005 -3.257 -10.045 1.00 14.13 H new ATOM 0 HB3 TYR A 33 -3.589 -2.388 -10.602 1.00 14.13 H new ATOM 0 HD1 TYR A 33 -4.800 -4.604 -7.831 1.00 73.30 H new ATOM 0 HD2 TYR A 33 -1.442 -3.015 -9.897 1.00 65.30 H new ATOM 0 HE1 TYR A 33 -3.322 -6.136 -6.608 1.00 74.14 H new ATOM 0 HE2 TYR A 33 0.027 -4.552 -8.691 1.00 43.53 H new ATOM 0 HH TYR A 33 0.199 -6.136 -7.196 1.00 70.41 H new ATOM 460 N ALA A 34 -6.300 -0.237 -9.817 1.00 15.40 N ATOM 461 CA ALA A 34 -6.917 0.865 -10.508 1.00 3.41 C ATOM 462 C ALA A 34 -6.979 2.050 -9.551 1.00 73.10 C ATOM 463 O ALA A 34 -6.307 2.032 -8.512 1.00 14.52 O ATOM 464 CB ALA A 34 -8.309 0.473 -10.970 1.00 54.44 C ATOM 0 H ALA A 34 -6.963 -0.883 -9.389 1.00 15.40 H new ATOM 0 HA ALA A 34 -6.336 1.135 -11.390 1.00 3.41 H new ATOM 0 HB1 ALA A 34 -8.769 1.312 -11.492 1.00 54.44 H new ATOM 0 HB2 ALA A 34 -8.242 -0.381 -11.644 1.00 54.44 H new ATOM 0 HB3 ALA A 34 -8.917 0.206 -10.106 1.00 54.44 H new ATOM 470 N ALA A 35 -7.746 3.070 -9.888 1.00 71.50 N ATOM 471 CA ALA A 35 -7.902 4.218 -9.014 1.00 32.24 C ATOM 472 C ALA A 35 -8.598 3.793 -7.712 1.00 54.25 C ATOM 473 O ALA A 35 -9.757 3.346 -7.739 1.00 50.32 O ATOM 474 CB ALA A 35 -8.694 5.318 -9.713 1.00 31.13 C ATOM 0 H ALA A 35 -8.271 3.127 -10.761 1.00 71.50 H new ATOM 0 HA ALA A 35 -6.916 4.613 -8.771 1.00 32.24 H new ATOM 0 HB1 ALA A 35 -8.801 6.171 -9.043 1.00 31.13 H new ATOM 0 HB2 ALA A 35 -8.167 5.629 -10.615 1.00 31.13 H new ATOM 0 HB3 ALA A 35 -9.681 4.941 -9.982 1.00 31.13 H new ATOM 480 N PRO A 36 -7.898 3.879 -6.568 1.00 53.42 N ATOM 481 CA PRO A 36 -8.448 3.493 -5.283 1.00 13.42 C ATOM 482 C PRO A 36 -9.218 4.645 -4.636 1.00 12.51 C ATOM 483 O PRO A 36 -9.390 5.710 -5.246 1.00 43.33 O ATOM 484 CB PRO A 36 -7.198 3.147 -4.472 1.00 33.44 C ATOM 485 CG PRO A 36 -6.133 4.048 -5.008 1.00 43.53 C ATOM 486 CD PRO A 36 -6.506 4.369 -6.439 1.00 63.25 C ATOM 0 HA PRO A 36 -9.164 2.674 -5.352 1.00 13.42 H new ATOM 0 HB2 PRO A 36 -7.359 3.315 -3.407 1.00 33.44 H new ATOM 0 HB3 PRO A 36 -6.926 2.098 -4.592 1.00 33.44 H new ATOM 0 HG2 PRO A 36 -6.063 4.959 -4.414 1.00 43.53 H new ATOM 0 HG3 PRO A 36 -5.158 3.563 -4.963 1.00 43.53 H new ATOM 0 HD2 PRO A 36 -6.440 5.439 -6.638 1.00 63.25 H new ATOM 0 HD3 PRO A 36 -5.841 3.872 -7.145 1.00 63.25 H new ATOM 494 N PHE A 37 -9.655 4.447 -3.417 1.00 74.10 N ATOM 495 CA PHE A 37 -10.418 5.434 -2.714 1.00 11.23 C ATOM 496 C PHE A 37 -10.103 5.308 -1.243 1.00 54.44 C ATOM 497 O PHE A 37 -9.577 6.236 -0.623 1.00 22.30 O ATOM 498 CB PHE A 37 -11.912 5.221 -2.994 1.00 14.22 C ATOM 499 CG PHE A 37 -12.832 6.265 -2.421 1.00 64.45 C ATOM 500 CD1 PHE A 37 -12.970 7.492 -3.043 1.00 32.00 C ATOM 501 CD2 PHE A 37 -13.575 6.006 -1.282 1.00 50.33 C ATOM 502 CE1 PHE A 37 -13.830 8.444 -2.540 1.00 40.12 C ATOM 503 CE2 PHE A 37 -14.434 6.957 -0.772 1.00 54.11 C ATOM 504 CZ PHE A 37 -14.561 8.176 -1.405 1.00 23.03 C ATOM 0 H PHE A 37 -9.488 3.592 -2.887 1.00 74.10 H new ATOM 0 HA PHE A 37 -10.162 6.440 -3.046 1.00 11.23 H new ATOM 0 HB2 PHE A 37 -12.060 5.184 -4.073 1.00 14.22 H new ATOM 0 HB3 PHE A 37 -12.203 4.248 -2.598 1.00 14.22 H new ATOM 0 HD1 PHE A 37 -12.397 7.707 -3.933 1.00 32.00 H new ATOM 0 HD2 PHE A 37 -13.481 5.050 -0.788 1.00 50.33 H new ATOM 0 HE1 PHE A 37 -13.930 9.398 -3.035 1.00 40.12 H new ATOM 0 HE2 PHE A 37 -15.005 6.748 0.120 1.00 54.11 H new ATOM 0 HZ PHE A 37 -15.235 8.921 -1.009 1.00 23.03 H new ATOM 514 N ALA A 38 -10.377 4.151 -0.699 1.00 43.21 N ATOM 515 CA ALA A 38 -10.063 3.874 0.677 1.00 23.25 C ATOM 516 C ALA A 38 -8.671 3.301 0.782 1.00 54.42 C ATOM 517 O ALA A 38 -8.481 2.086 0.850 1.00 2.12 O ATOM 518 CB ALA A 38 -11.053 2.920 1.290 1.00 31.20 C ATOM 0 H ALA A 38 -10.822 3.378 -1.195 1.00 43.21 H new ATOM 0 HA ALA A 38 -10.116 4.814 1.226 1.00 23.25 H new ATOM 0 HB1 ALA A 38 -10.784 2.734 2.330 1.00 31.20 H new ATOM 0 HB2 ALA A 38 -12.052 3.354 1.246 1.00 31.20 H new ATOM 0 HB3 ALA A 38 -11.041 1.980 0.739 1.00 31.20 H new ATOM 524 N ARG A 39 -7.703 4.153 0.713 1.00 70.45 N ATOM 525 CA ARG A 39 -6.347 3.737 0.835 1.00 43.43 C ATOM 526 C ARG A 39 -6.023 3.435 2.297 1.00 3.24 C ATOM 527 O ARG A 39 -6.685 3.929 3.206 1.00 34.04 O ATOM 528 CB ARG A 39 -5.405 4.780 0.235 1.00 72.31 C ATOM 529 CG ARG A 39 -5.595 4.985 -1.262 1.00 63.50 C ATOM 530 CD ARG A 39 -4.595 5.984 -1.836 1.00 54.42 C ATOM 531 NE ARG A 39 -4.813 7.354 -1.372 1.00 44.03 N ATOM 532 CZ ARG A 39 -3.879 8.320 -1.383 1.00 42.11 C ATOM 533 NH1 ARG A 39 -2.584 8.022 -1.534 1.00 45.54 N1+ ATOM 534 NH2 ARG A 39 -4.236 9.576 -1.167 1.00 55.21 N ATOM 0 H ARG A 39 -7.830 5.155 0.571 1.00 70.45 H new ATOM 0 HA ARG A 39 -6.200 2.817 0.268 1.00 43.43 H new ATOM 0 HB2 ARG A 39 -5.557 5.731 0.745 1.00 72.31 H new ATOM 0 HB3 ARG A 39 -4.375 4.478 0.424 1.00 72.31 H new ATOM 0 HG2 ARG A 39 -5.487 4.029 -1.775 1.00 63.50 H new ATOM 0 HG3 ARG A 39 -6.609 5.337 -1.454 1.00 63.50 H new ATOM 0 HD2 ARG A 39 -3.586 5.673 -1.566 1.00 54.42 H new ATOM 0 HD3 ARG A 39 -4.655 5.963 -2.924 1.00 54.42 H new ATOM 0 HE ARG A 39 -5.738 7.593 -1.015 1.00 44.03 H new ATOM 0 HH11 ARG A 39 -2.294 7.050 -1.643 1.00 45.54 H new ATOM 0 HH12 ARG A 39 -1.887 8.766 -1.540 1.00 45.54 H new ATOM 0 HH21 ARG A 39 -5.215 9.805 -0.994 1.00 55.21 H new ATOM 0 HH22 ARG A 39 -3.532 10.315 -1.174 1.00 55.21 H new TER 548 ARG A 39