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= -0.597 (180deg=-0.597) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -170:sc= -0.0155 (180deg=-0.126) USER MOD Single : A 14 SER OG : rot 120:sc= -0.387 USER MOD Single : A 25 ASN : amide:sc= -1.1 K(o=-1.1,f=-12!) 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 -3.519 1.827 4.412 1.00 24.32 N ATOM 2 CA CYS A 1 -2.375 2.690 4.502 1.00 4.53 C ATOM 3 C CYS A 1 -2.093 3.175 3.092 1.00 13.41 C ATOM 4 O CYS A 1 -1.580 2.446 2.259 1.00 72.44 O ATOM 5 CB CYS A 1 -1.133 1.995 5.157 1.00 13.14 C ATOM 6 SG CYS A 1 -0.344 0.586 4.258 1.00 32.10 S ATOM 0 H3 CYS A 1 -3.756 1.465 5.358 1.00 24.32 H new ATOM 0 HA CYS A 1 -2.585 3.529 5.166 1.00 4.53 H new ATOM 0 HB2 CYS A 1 -0.370 2.757 5.316 1.00 13.14 H new ATOM 0 HB3 CYS A 1 -1.434 1.635 6.141 1.00 13.14 H new ATOM 11 N GLU A 2 -2.555 4.349 2.795 1.00 43.14 N ATOM 12 CA GLU A 2 -2.461 4.892 1.464 1.00 2.25 C ATOM 13 C GLU A 2 -1.641 6.154 1.513 1.00 35.31 C ATOM 14 O GLU A 2 -1.614 6.841 2.543 1.00 50.55 O ATOM 15 CB GLU A 2 -3.870 5.169 0.952 1.00 23.33 C ATOM 16 CG GLU A 2 -4.756 3.929 0.978 1.00 44.24 C ATOM 17 CD GLU A 2 -6.209 4.256 0.894 1.00 71.12 C ATOM 18 OE1 GLU A 2 -6.806 4.587 1.940 1.00 53.41 O ATOM 19 OE2 GLU A 2 -6.794 4.172 -0.193 1.00 34.35 O1- ATOM 0 H GLU A 2 -3.011 4.965 3.468 1.00 43.14 H new ATOM 0 HA GLU A 2 -1.975 4.190 0.786 1.00 2.25 H new ATOM 0 HB2 GLU A 2 -4.327 5.950 1.560 1.00 23.33 H new ATOM 0 HB3 GLU A 2 -3.814 5.550 -0.068 1.00 23.33 H new ATOM 0 HG2 GLU A 2 -4.486 3.277 0.147 1.00 44.24 H new ATOM 0 HG3 GLU A 2 -4.566 3.371 1.895 1.00 44.24 H new ATOM 26 N ALA A 3 -0.996 6.481 0.420 1.00 21.23 N ATOM 27 CA ALA A 3 -0.100 7.623 0.368 1.00 42.05 C ATOM 28 C ALA A 3 -0.848 8.927 0.141 1.00 1.50 C ATOM 29 O ALA A 3 -0.633 9.648 -0.855 1.00 14.44 O ATOM 30 CB ALA A 3 0.998 7.416 -0.667 1.00 71.50 C ATOM 0 H ALA A 3 -1.073 5.969 -0.459 1.00 21.23 H new ATOM 0 HA ALA A 3 0.378 7.702 1.345 1.00 42.05 H new ATOM 0 HB1 ALA A 3 1.652 8.288 -0.682 1.00 71.50 H new ATOM 0 HB2 ALA A 3 1.579 6.530 -0.409 1.00 71.50 H new ATOM 0 HB3 ALA A 3 0.550 7.282 -1.651 1.00 71.50 H new ATOM 36 N ILE A 4 -1.751 9.206 1.035 1.00 24.11 N ATOM 37 CA ILE A 4 -2.486 10.435 1.010 1.00 4.42 C ATOM 38 C ILE A 4 -2.214 11.175 2.299 1.00 24.44 C ATOM 39 O ILE A 4 -1.723 12.307 2.296 1.00 63.24 O ATOM 40 CB ILE A 4 -4.017 10.213 0.832 1.00 75.13 C ATOM 41 CG1 ILE A 4 -4.301 9.368 -0.425 1.00 1.21 C ATOM 42 CG2 ILE A 4 -4.739 11.560 0.742 1.00 71.44 C ATOM 43 CD1 ILE A 4 -5.763 9.022 -0.623 1.00 13.00 C ATOM 0 H ILE A 4 -1.999 8.584 1.805 1.00 24.11 H new ATOM 0 HA ILE A 4 -2.156 11.017 0.149 1.00 4.42 H new ATOM 0 HB ILE A 4 -4.391 9.671 1.701 1.00 75.13 H new ATOM 0 HG12 ILE A 4 -3.945 9.910 -1.301 1.00 1.21 H new ATOM 0 HG13 ILE A 4 -3.725 8.444 -0.366 1.00 1.21 H new ATOM 0 HG21 ILE A 4 -5.809 11.392 0.618 1.00 71.44 H new ATOM 0 HG22 ILE A 4 -4.565 12.128 1.656 1.00 71.44 H new ATOM 0 HG23 ILE A 4 -4.358 12.121 -0.112 1.00 71.44 H new ATOM 0 HD11 ILE A 4 -5.877 8.427 -1.529 1.00 13.00 H new ATOM 0 HD12 ILE A 4 -6.121 8.451 0.234 1.00 13.00 H new ATOM 0 HD13 ILE A 4 -6.345 9.939 -0.716 1.00 13.00 H new ATOM 55 N TYR A 5 -2.463 10.509 3.393 1.00 14.35 N ATOM 56 CA TYR A 5 -2.265 11.103 4.702 1.00 34.41 C ATOM 57 C TYR A 5 -0.846 10.823 5.161 1.00 32.24 C ATOM 58 O TYR A 5 -0.208 11.645 5.828 1.00 31.30 O ATOM 59 CB TYR A 5 -3.264 10.502 5.690 1.00 75.14 C ATOM 60 CG TYR A 5 -3.424 11.274 6.981 1.00 64.25 C ATOM 61 CD1 TYR A 5 -4.187 12.425 7.013 1.00 15.24 C ATOM 62 CD2 TYR A 5 -2.826 10.850 8.162 1.00 60.12 C ATOM 63 CE1 TYR A 5 -4.353 13.140 8.172 1.00 74.32 C ATOM 64 CE2 TYR A 5 -2.989 11.561 9.334 1.00 62.22 C ATOM 65 CZ TYR A 5 -3.756 12.708 9.329 1.00 74.15 C ATOM 66 OH TYR A 5 -3.923 13.427 10.483 1.00 34.22 O ATOM 0 H TYR A 5 -2.806 9.548 3.412 1.00 14.35 H new ATOM 0 HA TYR A 5 -2.423 12.180 4.651 1.00 34.41 H new ATOM 0 HB2 TYR A 5 -4.237 10.431 5.203 1.00 75.14 H new ATOM 0 HB3 TYR A 5 -2.951 9.485 5.928 1.00 75.14 H new ATOM 0 HD1 TYR A 5 -4.663 12.769 6.107 1.00 15.24 H new ATOM 0 HD2 TYR A 5 -2.226 9.952 8.163 1.00 60.12 H new ATOM 0 HE1 TYR A 5 -4.951 14.039 8.173 1.00 74.32 H new ATOM 0 HE2 TYR A 5 -2.521 11.223 10.246 1.00 62.22 H new ATOM 0 HH TYR A 5 -3.438 12.990 11.214 1.00 34.22 H new ATOM 76 N ALA A 6 -0.357 9.680 4.778 1.00 24.43 N ATOM 77 CA ALA A 6 0.982 9.249 5.126 1.00 14.23 C ATOM 78 C ALA A 6 1.515 8.350 4.038 1.00 62.31 C ATOM 79 O ALA A 6 0.915 7.332 3.738 1.00 24.21 O ATOM 80 CB ALA A 6 0.984 8.522 6.469 1.00 72.03 C ATOM 0 H ALA A 6 -0.874 9.009 4.210 1.00 24.43 H new ATOM 0 HA ALA A 6 1.625 10.124 5.219 1.00 14.23 H new ATOM 0 HB1 ALA A 6 1.999 8.207 6.711 1.00 72.03 H new ATOM 0 HB2 ALA A 6 0.617 9.192 7.246 1.00 72.03 H new ATOM 0 HB3 ALA A 6 0.337 7.647 6.410 1.00 72.03 H new ATOM 86 N ALA A 7 2.603 8.750 3.430 1.00 14.34 N ATOM 87 CA ALA A 7 3.222 8.005 2.353 1.00 34.13 C ATOM 88 C ALA A 7 4.081 6.847 2.880 1.00 1.25 C ATOM 89 O ALA A 7 5.150 7.078 3.473 1.00 21.21 O ATOM 90 CB ALA A 7 4.057 8.939 1.500 1.00 22.24 C ATOM 0 H ALA A 7 3.093 9.612 3.669 1.00 14.34 H new ATOM 0 HA ALA A 7 2.430 7.569 1.745 1.00 34.13 H new ATOM 0 HB1 ALA A 7 4.521 8.375 0.691 1.00 22.24 H new ATOM 0 HB2 ALA A 7 3.419 9.717 1.081 1.00 22.24 H new ATOM 0 HB3 ALA A 7 4.832 9.397 2.114 1.00 22.24 H new ATOM 96 N PRO A 8 3.627 5.597 2.714 1.00 70.33 N ATOM 97 CA PRO A 8 4.378 4.434 3.119 1.00 74.22 C ATOM 98 C PRO A 8 5.158 3.835 1.934 1.00 11.35 C ATOM 99 O PRO A 8 4.589 3.554 0.885 1.00 30.20 O ATOM 100 CB PRO A 8 3.276 3.478 3.582 1.00 34.13 C ATOM 101 CG PRO A 8 2.032 3.885 2.829 1.00 40.02 C ATOM 102 CD PRO A 8 2.327 5.201 2.144 1.00 22.31 C ATOM 0 HA PRO A 8 5.127 4.646 3.882 1.00 74.22 H new ATOM 0 HB2 PRO A 8 3.541 2.443 3.367 1.00 34.13 H new ATOM 0 HB3 PRO A 8 3.122 3.551 4.659 1.00 34.13 H new ATOM 0 HG2 PRO A 8 1.760 3.124 2.097 1.00 40.02 H new ATOM 0 HG3 PRO A 8 1.188 3.988 3.510 1.00 40.02 H new ATOM 0 HD2 PRO A 8 2.380 5.088 1.061 1.00 22.31 H new ATOM 0 HD3 PRO A 8 1.555 5.943 2.349 1.00 22.31 H new ATOM 110 N LYS A 9 6.438 3.666 2.093 1.00 64.33 N ATOM 111 CA LYS A 9 7.266 3.112 1.032 1.00 51.44 C ATOM 112 C LYS A 9 7.467 1.630 1.275 1.00 44.21 C ATOM 113 O LYS A 9 7.485 1.185 2.430 1.00 43.20 O ATOM 114 CB LYS A 9 8.619 3.827 0.988 1.00 70.22 C ATOM 115 CG LYS A 9 8.536 5.335 0.739 1.00 33.52 C ATOM 116 CD LYS A 9 7.930 5.680 -0.620 1.00 54.53 C ATOM 117 CE LYS A 9 8.781 5.179 -1.787 1.00 11.11 C ATOM 118 NZ LYS A 9 10.136 5.771 -1.788 1.00 64.22 N1+ ATOM 0 H LYS A 9 6.944 3.901 2.947 1.00 64.33 H new ATOM 0 HA LYS A 9 6.768 3.257 0.074 1.00 51.44 H new ATOM 0 HB2 LYS A 9 9.136 3.656 1.932 1.00 70.22 H new ATOM 0 HB3 LYS A 9 9.228 3.376 0.205 1.00 70.22 H new ATOM 0 HG2 LYS A 9 7.938 5.796 1.525 1.00 33.52 H new ATOM 0 HG3 LYS A 9 9.536 5.765 0.805 1.00 33.52 H new ATOM 0 HD2 LYS A 9 6.933 5.246 -0.690 1.00 54.53 H new ATOM 0 HD3 LYS A 9 7.813 6.761 -0.698 1.00 54.53 H new ATOM 0 HE2 LYS A 9 8.861 4.093 -1.735 1.00 11.11 H new ATOM 0 HE3 LYS A 9 8.282 5.417 -2.726 1.00 11.11 H new ATOM 0 HZ1 LYS A 9 10.616 5.538 -2.681 1.00 64.22 H new ATOM 0 HZ2 LYS A 9 10.064 6.804 -1.693 1.00 64.22 H new ATOM 0 HZ3 LYS A 9 10.683 5.388 -0.991 1.00 64.22 H new ATOM 132 N CYS A 10 7.625 0.881 0.228 1.00 74.10 N ATOM 133 CA CYS A 10 7.775 -0.550 0.344 1.00 60.12 C ATOM 134 C CYS A 10 8.961 -1.055 -0.440 1.00 40.30 C ATOM 135 O CYS A 10 9.445 -0.389 -1.375 1.00 13.30 O ATOM 136 CB CYS A 10 6.524 -1.244 -0.168 1.00 64.24 C ATOM 137 SG CYS A 10 6.129 -0.901 -1.918 1.00 54.44 S ATOM 0 H CYS A 10 7.655 1.234 -0.728 1.00 74.10 H new ATOM 0 HA CYS A 10 7.934 -0.775 1.399 1.00 60.12 H new ATOM 0 HB2 CYS A 10 6.643 -2.320 -0.040 1.00 64.24 H new ATOM 0 HB3 CYS A 10 5.678 -0.941 0.448 1.00 64.24 H new ATOM 142 N ARG A 11 9.447 -2.203 -0.037 1.00 30.21 N ATOM 143 CA ARG A 11 10.475 -2.925 -0.751 1.00 12.24 C ATOM 144 C ARG A 11 9.828 -4.238 -1.161 1.00 21.14 C ATOM 145 O ARG A 11 9.835 -4.635 -2.321 1.00 55.43 O ATOM 146 CB ARG A 11 11.632 -3.233 0.189 1.00 24.12 C ATOM 147 CG ARG A 11 12.168 -2.039 0.953 1.00 52.20 C ATOM 148 CD ARG A 11 13.026 -2.508 2.100 1.00 33.42 C ATOM 149 NE ARG A 11 12.264 -3.408 2.980 1.00 73.23 N ATOM 150 CZ ARG A 11 12.793 -4.283 3.838 1.00 74.25 C ATOM 151 NH1 ARG A 11 14.104 -4.402 3.959 1.00 1.14 N1+ ATOM 152 NH2 ARG A 11 12.002 -5.039 4.564 1.00 51.11 N ATOM 0 H ARG A 11 9.134 -2.672 0.813 1.00 30.21 H new ATOM 0 HA ARG A 11 10.855 -2.355 -1.599 1.00 12.24 H new ATOM 0 HB2 ARG A 11 11.308 -3.989 0.905 1.00 24.12 H new ATOM 0 HB3 ARG A 11 12.445 -3.670 -0.390 1.00 24.12 H new ATOM 0 HG2 ARG A 11 12.751 -1.402 0.288 1.00 52.20 H new ATOM 0 HG3 ARG A 11 11.342 -1.435 1.328 1.00 52.20 H new ATOM 0 HD2 ARG A 11 13.906 -3.024 1.716 1.00 33.42 H new ATOM 0 HD3 ARG A 11 13.383 -1.650 2.669 1.00 33.42 H new ATOM 0 HE ARG A 11 11.246 -3.359 2.930 1.00 73.23 H new ATOM 0 HH11 ARG A 11 14.723 -3.822 3.393 1.00 1.14 H new ATOM 0 HH12 ARG A 11 14.496 -5.074 4.618 1.00 1.14 H new ATOM 0 HH21 ARG A 11 10.990 -4.956 4.470 1.00 51.11 H new ATOM 0 HH22 ARG A 11 12.400 -5.710 5.222 1.00 51.11 H new ATOM 166 N ARG A 12 9.240 -4.877 -0.171 1.00 54.24 N ATOM 167 CA ARG A 12 8.493 -6.103 -0.317 1.00 31.14 C ATOM 168 C ARG A 12 7.101 -5.908 0.205 1.00 53.43 C ATOM 169 O ARG A 12 6.858 -5.011 1.005 1.00 23.41 O ATOM 170 CB ARG A 12 9.213 -7.285 0.359 1.00 15.13 C ATOM 171 CG ARG A 12 9.834 -6.979 1.717 1.00 73.02 C ATOM 172 CD ARG A 12 10.735 -8.114 2.218 1.00 44.42 C ATOM 173 NE ARG A 12 10.014 -9.361 2.487 1.00 33.12 N ATOM 174 CZ ARG A 12 10.486 -10.375 3.225 1.00 2.44 C ATOM 175 NH1 ARG A 12 11.731 -10.345 3.697 1.00 22.11 N1+ ATOM 176 NH2 ARG A 12 9.713 -11.422 3.489 1.00 22.13 N ATOM 0 H ARG A 12 9.272 -4.542 0.792 1.00 54.24 H new ATOM 0 HA ARG A 12 8.425 -6.356 -1.375 1.00 31.14 H new ATOM 0 HB2 ARG A 12 8.501 -8.102 0.479 1.00 15.13 H new ATOM 0 HB3 ARG A 12 9.997 -7.641 -0.309 1.00 15.13 H new ATOM 0 HG2 ARG A 12 10.416 -6.060 1.648 1.00 73.02 H new ATOM 0 HG3 ARG A 12 9.041 -6.800 2.444 1.00 73.02 H new ATOM 0 HD2 ARG A 12 11.510 -8.305 1.476 1.00 44.42 H new ATOM 0 HD3 ARG A 12 11.238 -7.791 3.129 1.00 44.42 H new ATOM 0 HE ARG A 12 9.083 -9.465 2.082 1.00 33.12 H new ATOM 0 HH11 ARG A 12 12.333 -9.546 3.498 1.00 22.11 H new ATOM 0 HH12 ARG A 12 12.083 -11.121 4.258 1.00 22.11 H new ATOM 0 HH21 ARG A 12 8.759 -11.455 3.130 1.00 22.13 H new ATOM 0 HH22 ARG A 12 10.073 -12.193 4.051 1.00 22.13 H new ATOM 190 N ASP A 13 6.186 -6.740 -0.244 1.00 14.51 N ATOM 191 CA ASP A 13 4.776 -6.632 0.107 1.00 31.12 C ATOM 192 C ASP A 13 4.547 -6.779 1.589 1.00 71.43 C ATOM 193 O ASP A 13 3.638 -6.170 2.158 1.00 75.53 O ATOM 194 CB ASP A 13 3.964 -7.661 -0.647 1.00 32.45 C ATOM 195 CG ASP A 13 3.645 -7.273 -2.074 1.00 74.10 C ATOM 196 OD1 ASP A 13 2.598 -6.649 -2.324 1.00 2.10 O ATOM 197 OD2 ASP A 13 4.421 -7.615 -2.977 1.00 1.05 O1- ATOM 0 H ASP A 13 6.396 -7.519 -0.868 1.00 14.51 H new ATOM 0 HA ASP A 13 4.449 -5.632 -0.179 1.00 31.12 H new ATOM 0 HB2 ASP A 13 4.509 -8.605 -0.652 1.00 32.45 H new ATOM 0 HB3 ASP A 13 3.030 -7.834 -0.112 1.00 32.45 H new ATOM 202 N SER A 14 5.402 -7.532 2.211 1.00 21.45 N ATOM 203 CA SER A 14 5.337 -7.778 3.637 1.00 5.31 C ATOM 204 C SER A 14 5.608 -6.507 4.442 1.00 24.12 C ATOM 205 O SER A 14 5.221 -6.401 5.608 1.00 74.34 O ATOM 206 CB SER A 14 6.334 -8.840 3.979 1.00 3.05 C ATOM 207 OG SER A 14 7.561 -8.536 3.371 1.00 54.51 O ATOM 0 H SER A 14 6.178 -8.003 1.746 1.00 21.45 H new ATOM 0 HA SER A 14 4.331 -8.108 3.897 1.00 5.31 H new ATOM 0 HB2 SER A 14 6.457 -8.905 5.060 1.00 3.05 H new ATOM 0 HB3 SER A 14 5.978 -9.813 3.639 1.00 3.05 H new ATOM 0 HG SER A 14 8.250 -8.431 4.060 1.00 54.51 H new ATOM 213 N ASP A 15 6.270 -5.534 3.809 1.00 32.44 N ATOM 214 CA ASP A 15 6.553 -4.240 4.456 1.00 5.11 C ATOM 215 C ASP A 15 5.276 -3.462 4.631 1.00 14.11 C ATOM 216 O ASP A 15 5.184 -2.559 5.476 1.00 63.53 O ATOM 217 CB ASP A 15 7.524 -3.367 3.638 1.00 23.21 C ATOM 218 CG ASP A 15 8.888 -3.959 3.455 1.00 1.31 C ATOM 219 OD1 ASP A 15 9.406 -4.607 4.389 1.00 13.11 O1- ATOM 220 OD2 ASP A 15 9.472 -3.791 2.369 1.00 41.31 O ATOM 0 H ASP A 15 6.620 -5.612 2.854 1.00 32.44 H new ATOM 0 HA ASP A 15 7.014 -4.471 5.416 1.00 5.11 H new ATOM 0 HB2 ASP A 15 7.087 -3.182 2.657 1.00 23.21 H new ATOM 0 HB3 ASP A 15 7.625 -2.399 4.130 1.00 23.21 H new ATOM 225 N CYS A 16 4.291 -3.824 3.854 1.00 63.04 N ATOM 226 CA CYS A 16 3.040 -3.152 3.838 1.00 71.41 C ATOM 227 C CYS A 16 2.066 -3.851 4.783 1.00 3.42 C ATOM 228 O CYS A 16 1.777 -5.041 4.622 1.00 55.11 O ATOM 229 CB CYS A 16 2.535 -3.155 2.422 1.00 11.42 C ATOM 230 SG CYS A 16 3.741 -2.474 1.239 1.00 20.44 S ATOM 0 H CYS A 16 4.346 -4.610 3.206 1.00 63.04 H new ATOM 0 HA CYS A 16 3.143 -2.123 4.182 1.00 71.41 H new ATOM 0 HB2 CYS A 16 2.286 -4.176 2.132 1.00 11.42 H new ATOM 0 HB3 CYS A 16 1.614 -2.575 2.369 1.00 11.42 H new ATOM 235 N PRO A 17 1.574 -3.126 5.797 1.00 23.14 N ATOM 236 CA PRO A 17 0.716 -3.692 6.830 1.00 0.20 C ATOM 237 C PRO A 17 -0.720 -4.013 6.383 1.00 51.41 C ATOM 238 O PRO A 17 -1.340 -3.291 5.573 1.00 33.23 O ATOM 239 CB PRO A 17 0.716 -2.626 7.930 1.00 54.33 C ATOM 240 CG PRO A 17 1.019 -1.342 7.235 1.00 11.03 C ATOM 241 CD PRO A 17 1.837 -1.685 6.021 1.00 72.24 C ATOM 0 HA PRO A 17 1.099 -4.664 7.142 1.00 0.20 H new ATOM 0 HB2 PRO A 17 -0.249 -2.582 8.435 1.00 54.33 H new ATOM 0 HB3 PRO A 17 1.464 -2.847 8.692 1.00 54.33 H new ATOM 0 HG2 PRO A 17 0.099 -0.831 6.949 1.00 11.03 H new ATOM 0 HG3 PRO A 17 1.568 -0.667 7.892 1.00 11.03 H new ATOM 0 HD2 PRO A 17 1.539 -1.088 5.159 1.00 72.24 H new ATOM 0 HD3 PRO A 17 2.897 -1.496 6.189 1.00 72.24 H new ATOM 249 N GLY A 18 -1.211 -5.128 6.885 1.00 24.23 N ATOM 250 CA GLY A 18 -2.580 -5.522 6.709 1.00 30.40 C ATOM 251 C GLY A 18 -2.942 -5.883 5.293 1.00 41.51 C ATOM 252 O GLY A 18 -2.500 -6.904 4.765 1.00 1.53 O ATOM 0 H GLY A 18 -0.658 -5.788 7.432 1.00 24.23 H new ATOM 0 HA2 GLY A 18 -2.786 -6.376 7.354 1.00 30.40 H new ATOM 0 HA3 GLY A 18 -3.226 -4.709 7.041 1.00 30.40 H new ATOM 256 N ALA A 19 -3.716 -5.030 4.670 1.00 32.15 N ATOM 257 CA ALA A 19 -4.234 -5.275 3.352 1.00 13.25 C ATOM 258 C ALA A 19 -3.448 -4.488 2.349 1.00 73.24 C ATOM 259 O ALA A 19 -3.694 -4.572 1.134 1.00 2.50 O ATOM 260 CB ALA A 19 -5.704 -4.904 3.291 1.00 53.52 C ATOM 0 H ALA A 19 -4.006 -4.137 5.070 1.00 32.15 H new ATOM 0 HA ALA A 19 -4.140 -6.335 3.118 1.00 13.25 H new ATOM 0 HB1 ALA A 19 -6.086 -5.094 2.288 1.00 53.52 H new ATOM 0 HB2 ALA A 19 -6.261 -5.504 4.011 1.00 53.52 H new ATOM 0 HB3 ALA A 19 -5.823 -3.847 3.531 1.00 53.52 H new ATOM 266 N CYS A 20 -2.501 -3.715 2.844 1.00 33.50 N ATOM 267 CA CYS A 20 -1.664 -2.974 1.989 1.00 2.21 C ATOM 268 C CYS A 20 -0.690 -3.912 1.325 1.00 44.20 C ATOM 269 O CYS A 20 -0.168 -4.850 1.948 1.00 21.24 O ATOM 270 CB CYS A 20 -0.874 -1.935 2.747 1.00 13.31 C ATOM 271 SG CYS A 20 -1.820 -0.696 3.688 1.00 71.03 S ATOM 0 H CYS A 20 -2.310 -3.599 3.839 1.00 33.50 H new ATOM 0 HA CYS A 20 -2.294 -2.469 1.256 1.00 2.21 H new ATOM 0 HB2 CYS A 20 -0.212 -2.453 3.441 1.00 13.31 H new ATOM 0 HB3 CYS A 20 -0.240 -1.407 2.035 1.00 13.31 H new ATOM 276 N ILE A 21 -0.458 -3.672 0.092 1.00 53.10 N ATOM 277 CA ILE A 21 0.494 -4.411 -0.677 1.00 54.13 C ATOM 278 C ILE A 21 1.483 -3.428 -1.269 1.00 44.43 C ATOM 279 O ILE A 21 1.261 -2.207 -1.189 1.00 24.33 O ATOM 280 CB ILE A 21 -0.182 -5.252 -1.790 1.00 13.51 C ATOM 281 CG1 ILE A 21 -1.051 -4.368 -2.700 1.00 35.14 C ATOM 282 CG2 ILE A 21 -0.996 -6.398 -1.184 1.00 35.13 C ATOM 283 CD1 ILE A 21 -1.713 -5.120 -3.828 1.00 54.02 C ATOM 0 H ILE A 21 -0.932 -2.938 -0.435 1.00 53.10 H new ATOM 0 HA ILE A 21 1.005 -5.121 -0.027 1.00 54.13 H new ATOM 0 HB ILE A 21 0.601 -5.689 -2.409 1.00 13.51 H new ATOM 0 HG12 ILE A 21 -1.820 -3.887 -2.096 1.00 35.14 H new ATOM 0 HG13 ILE A 21 -0.432 -3.575 -3.119 1.00 35.14 H new ATOM 0 HG21 ILE A 21 -1.462 -6.975 -1.983 1.00 35.13 H new ATOM 0 HG22 ILE A 21 -0.338 -7.045 -0.605 1.00 35.13 H new ATOM 0 HG23 ILE A 21 -1.769 -5.990 -0.533 1.00 35.13 H new ATOM 0 HD11 ILE A 21 -2.308 -4.430 -4.426 1.00 54.02 H new ATOM 0 HD12 ILE A 21 -0.950 -5.579 -4.457 1.00 54.02 H new ATOM 0 HD13 ILE A 21 -2.360 -5.896 -3.418 1.00 54.02 H new ATOM 295 N CYS A 22 2.548 -3.921 -1.834 1.00 14.50 N ATOM 296 CA CYS A 22 3.580 -3.059 -2.372 1.00 0.15 C ATOM 297 C CYS A 22 3.295 -2.781 -3.831 1.00 43.13 C ATOM 298 O CYS A 22 3.279 -3.701 -4.660 1.00 43.13 O ATOM 299 CB CYS A 22 4.966 -3.696 -2.190 1.00 53.35 C ATOM 300 SG CYS A 22 6.357 -2.701 -2.826 1.00 21.42 S ATOM 0 H CYS A 22 2.731 -4.919 -1.938 1.00 14.50 H new ATOM 0 HA CYS A 22 3.579 -2.114 -1.829 1.00 0.15 H new ATOM 0 HB2 CYS A 22 5.127 -3.883 -1.128 1.00 53.35 H new ATOM 0 HB3 CYS A 22 4.973 -4.665 -2.689 1.00 53.35 H new ATOM 305 N ARG A 23 3.042 -1.541 -4.148 1.00 72.35 N ATOM 306 CA ARG A 23 2.705 -1.158 -5.483 1.00 71.52 C ATOM 307 C ARG A 23 3.979 -0.840 -6.251 1.00 1.24 C ATOM 308 O ARG A 23 5.023 -0.545 -5.647 1.00 51.11 O ATOM 309 CB ARG A 23 1.773 0.043 -5.444 1.00 30.01 C ATOM 310 CG ARG A 23 0.565 -0.174 -4.538 1.00 45.14 C ATOM 311 CD ARG A 23 -0.305 1.062 -4.417 1.00 33.03 C ATOM 312 NE ARG A 23 -1.067 1.374 -5.637 1.00 51.13 N ATOM 313 CZ ARG A 23 -2.130 2.203 -5.669 1.00 24.22 C ATOM 314 NH1 ARG A 23 -2.484 2.871 -4.581 1.00 55.42 N1+ ATOM 315 NH2 ARG A 23 -2.828 2.359 -6.785 1.00 71.12 N ATOM 0 H ARG A 23 3.065 -0.768 -3.482 1.00 72.35 H new ATOM 0 HA ARG A 23 2.191 -1.974 -5.991 1.00 71.52 H new ATOM 0 HB2 ARG A 23 2.327 0.916 -5.100 1.00 30.01 H new ATOM 0 HB3 ARG A 23 1.428 0.263 -6.455 1.00 30.01 H new ATOM 0 HG2 ARG A 23 -0.033 -0.998 -4.928 1.00 45.14 H new ATOM 0 HG3 ARG A 23 0.908 -0.470 -3.547 1.00 45.14 H new ATOM 0 HD2 ARG A 23 -1.002 0.925 -3.590 1.00 33.03 H new ATOM 0 HD3 ARG A 23 0.325 1.915 -4.165 1.00 33.03 H new ATOM 0 HE ARG A 23 -0.773 0.937 -6.511 1.00 51.13 H new ATOM 0 HH11 ARG A 23 -1.952 2.759 -3.718 1.00 55.42 H new ATOM 0 HH12 ARG A 23 -3.288 3.498 -4.607 1.00 55.42 H new ATOM 0 HH21 ARG A 23 -2.562 1.850 -7.628 1.00 71.12 H new ATOM 0 HH22 ARG A 23 -3.631 2.988 -6.801 1.00 71.12 H new ATOM 329 N GLY A 24 3.882 -0.841 -7.564 1.00 2.52 N ATOM 330 CA GLY A 24 5.039 -0.662 -8.447 1.00 73.41 C ATOM 331 C GLY A 24 5.594 0.749 -8.435 1.00 5.11 C ATOM 332 O GLY A 24 6.589 1.050 -9.102 1.00 73.42 O ATOM 0 H GLY A 24 3.000 -0.966 -8.061 1.00 2.52 H new ATOM 0 HA2 GLY A 24 5.825 -1.356 -8.149 1.00 73.41 H new ATOM 0 HA3 GLY A 24 4.753 -0.923 -9.466 1.00 73.41 H new ATOM 336 N ASN A 25 4.954 1.605 -7.702 1.00 31.02 N ATOM 337 CA ASN A 25 5.403 2.962 -7.537 1.00 71.40 C ATOM 338 C ASN A 25 6.351 3.079 -6.353 1.00 11.02 C ATOM 339 O ASN A 25 7.110 4.047 -6.248 1.00 50.51 O ATOM 340 CB ASN A 25 4.224 3.942 -7.420 1.00 0.44 C ATOM 341 CG ASN A 25 3.181 3.543 -6.384 1.00 12.15 C ATOM 342 OD1 ASN A 25 3.474 2.877 -5.399 1.00 63.33 O ATOM 343 ND2 ASN A 25 1.963 3.931 -6.609 1.00 35.13 N ATOM 0 H ASN A 25 4.097 1.385 -7.195 1.00 31.02 H new ATOM 0 HA ASN A 25 5.956 3.240 -8.434 1.00 71.40 H new ATOM 0 HB2 ASN A 25 4.611 4.930 -7.168 1.00 0.44 H new ATOM 0 HB3 ASN A 25 3.739 4.028 -8.393 1.00 0.44 H new ATOM 0 HD21 ASN A 25 1.220 3.682 -5.956 1.00 35.13 H new ATOM 0 HD22 ASN A 25 1.749 4.485 -7.438 1.00 35.13 H new ATOM 350 N GLY A 26 6.310 2.095 -5.470 1.00 71.34 N ATOM 351 CA GLY A 26 7.221 2.063 -4.347 1.00 24.30 C ATOM 352 C GLY A 26 6.519 2.361 -3.064 1.00 14.54 C ATOM 353 O GLY A 26 7.139 2.467 -2.013 1.00 50.33 O ATOM 0 H GLY A 26 5.657 1.312 -5.512 1.00 71.34 H new ATOM 0 HA2 GLY A 26 7.691 1.081 -4.286 1.00 24.30 H new ATOM 0 HA3 GLY A 26 8.019 2.789 -4.504 1.00 24.30 H new ATOM 357 N TYR A 27 5.234 2.498 -3.152 1.00 11.51 N ATOM 358 CA TYR A 27 4.398 2.818 -2.044 1.00 54.22 C ATOM 359 C TYR A 27 3.522 1.636 -1.668 1.00 41.20 C ATOM 360 O TYR A 27 3.129 0.829 -2.524 1.00 20.44 O ATOM 361 CB TYR A 27 3.495 3.991 -2.415 1.00 41.11 C ATOM 362 CG TYR A 27 4.203 5.309 -2.671 1.00 63.33 C ATOM 363 CD1 TYR A 27 4.437 6.208 -1.645 1.00 32.42 C ATOM 364 CD2 TYR A 27 4.617 5.656 -3.946 1.00 34.23 C ATOM 365 CE1 TYR A 27 5.063 7.415 -1.889 1.00 73.40 C ATOM 366 CE2 TYR A 27 5.243 6.852 -4.194 1.00 64.04 C ATOM 367 CZ TYR A 27 5.463 7.729 -3.162 1.00 34.11 C ATOM 368 OH TYR A 27 6.084 8.929 -3.404 1.00 40.24 O ATOM 0 H TYR A 27 4.723 2.386 -4.028 1.00 11.51 H new ATOM 0 HA TYR A 27 5.035 3.075 -1.197 1.00 54.22 H new ATOM 0 HB2 TYR A 27 2.930 3.723 -3.308 1.00 41.11 H new ATOM 0 HB3 TYR A 27 2.772 4.138 -1.613 1.00 41.11 H new ATOM 0 HD1 TYR A 27 4.126 5.963 -0.640 1.00 32.42 H new ATOM 0 HD2 TYR A 27 4.444 4.971 -4.763 1.00 34.23 H new ATOM 0 HE1 TYR A 27 5.237 8.109 -1.080 1.00 73.40 H new ATOM 0 HE2 TYR A 27 5.561 7.101 -5.196 1.00 64.04 H new ATOM 0 HH TYR A 27 6.305 8.997 -4.356 1.00 40.24 H new ATOM 378 N CYS A 28 3.259 1.519 -0.400 1.00 4.04 N ATOM 379 CA CYS A 28 2.324 0.554 0.116 1.00 64.01 C ATOM 380 C CYS A 28 0.931 1.089 -0.044 1.00 33.22 C ATOM 381 O CYS A 28 0.725 2.316 -0.036 1.00 61.12 O ATOM 382 CB CYS A 28 2.573 0.269 1.595 1.00 64.23 C ATOM 383 SG CYS A 28 4.114 -0.608 1.950 1.00 22.14 S ATOM 0 H CYS A 28 3.693 2.098 0.319 1.00 4.04 H new ATOM 0 HA CYS A 28 2.452 -0.374 -0.441 1.00 64.01 H new ATOM 0 HB2 CYS A 28 2.577 1.215 2.137 1.00 64.23 H new ATOM 0 HB3 CYS A 28 1.740 -0.318 1.983 1.00 64.23 H new ATOM 388 N GLY A 29 -0.011 0.221 -0.235 1.00 63.12 N ATOM 389 CA GLY A 29 -1.354 0.666 -0.283 1.00 54.30 C ATOM 390 C GLY A 29 -2.325 -0.450 -0.420 1.00 55.22 C ATOM 391 O GLY A 29 -1.965 -1.532 -0.903 1.00 5.45 O ATOM 0 H GLY A 29 0.127 -0.782 -0.358 1.00 63.12 H new ATOM 0 HA2 GLY A 29 -1.579 1.228 0.624 1.00 54.30 H new ATOM 0 HA3 GLY A 29 -1.475 1.352 -1.121 1.00 54.30 H new ATOM 395 N GLU A 30 -3.525 -0.219 0.090 1.00 45.23 N ATOM 396 CA GLU A 30 -4.665 -1.089 -0.082 1.00 11.32 C ATOM 397 C GLU A 30 -4.886 -1.344 -1.550 1.00 50.50 C ATOM 398 O GLU A 30 -4.727 -0.441 -2.398 1.00 45.24 O ATOM 399 CB GLU A 30 -5.892 -0.402 0.497 1.00 71.34 C ATOM 400 CG GLU A 30 -7.236 -1.077 0.249 1.00 12.21 C ATOM 401 CD GLU A 30 -7.361 -2.417 0.894 1.00 13.33 C ATOM 402 OE1 GLU A 30 -6.937 -3.408 0.282 1.00 12.51 O1- ATOM 403 OE2 GLU A 30 -7.920 -2.488 1.995 1.00 2.24 O ATOM 0 H GLU A 30 -3.733 0.607 0.652 1.00 45.23 H new ATOM 0 HA GLU A 30 -4.489 -2.037 0.427 1.00 11.32 H new ATOM 0 HB2 GLU A 30 -5.752 -0.307 1.574 1.00 71.34 H new ATOM 0 HB3 GLU A 30 -5.939 0.609 0.092 1.00 71.34 H new ATOM 0 HG2 GLU A 30 -8.032 -0.430 0.618 1.00 12.21 H new ATOM 0 HG3 GLU A 30 -7.386 -1.185 -0.825 1.00 12.21 H new ATOM 410 N ALA A 31 -5.225 -2.537 -1.828 1.00 54.44 N ATOM 411 CA ALA A 31 -5.483 -2.973 -3.172 1.00 75.35 C ATOM 412 C ALA A 31 -6.900 -2.608 -3.570 1.00 35.41 C ATOM 413 O ALA A 31 -7.152 -1.542 -4.143 1.00 14.22 O ATOM 414 CB ALA A 31 -5.216 -4.465 -3.341 1.00 5.54 C ATOM 0 H ALA A 31 -5.339 -3.268 -1.126 1.00 54.44 H new ATOM 0 HA ALA A 31 -4.794 -2.457 -3.841 1.00 75.35 H new ATOM 0 HB1 ALA A 31 -5.422 -4.757 -4.371 1.00 5.54 H new ATOM 0 HB2 ALA A 31 -4.173 -4.677 -3.106 1.00 5.54 H new ATOM 0 HB3 ALA A 31 -5.862 -5.029 -2.668 1.00 5.54 H new ATOM 420 N ILE A 32 -7.827 -3.484 -3.221 1.00 50.23 N ATOM 421 CA ILE A 32 -9.234 -3.315 -3.486 1.00 72.11 C ATOM 422 C ILE A 32 -9.944 -4.102 -2.424 1.00 51.45 C ATOM 423 O ILE A 32 -9.999 -5.340 -2.490 1.00 2.51 O ATOM 424 CB ILE A 32 -9.694 -3.925 -4.825 1.00 53.40 C ATOM 425 CG1 ILE A 32 -8.797 -3.554 -6.019 1.00 44.25 C ATOM 426 CG2 ILE A 32 -11.153 -3.550 -5.098 1.00 5.22 C ATOM 427 CD1 ILE A 32 -9.192 -4.201 -7.333 1.00 34.02 C ATOM 0 H ILE A 32 -7.610 -4.353 -2.733 1.00 50.23 H new ATOM 0 HA ILE A 32 -9.445 -2.246 -3.510 1.00 72.11 H new ATOM 0 HB ILE A 32 -9.606 -5.006 -4.720 1.00 53.40 H new ATOM 0 HG12 ILE A 32 -8.811 -2.471 -6.144 1.00 44.25 H new ATOM 0 HG13 ILE A 32 -7.770 -3.835 -5.786 1.00 44.25 H new ATOM 0 HG21 ILE A 32 -11.469 -3.985 -6.046 1.00 5.22 H new ATOM 0 HG22 ILE A 32 -11.783 -3.932 -4.295 1.00 5.22 H new ATOM 0 HG23 ILE A 32 -11.247 -2.465 -5.148 1.00 5.22 H new ATOM 0 HD11 ILE A 32 -8.505 -3.882 -8.117 1.00 34.02 H new ATOM 0 HD12 ILE A 32 -9.149 -5.285 -7.232 1.00 34.02 H new ATOM 0 HD13 ILE A 32 -10.206 -3.901 -7.596 1.00 34.02 H new ATOM 439 N TYR A 33 -10.438 -3.413 -1.477 1.00 14.32 N ATOM 440 CA TYR A 33 -11.115 -4.007 -0.332 1.00 34.31 C ATOM 441 C TYR A 33 -11.567 -2.901 0.589 1.00 42.43 C ATOM 442 O TYR A 33 -12.708 -2.891 1.057 1.00 52.03 O ATOM 443 CB TYR A 33 -10.161 -4.939 0.447 1.00 60.52 C ATOM 444 CG TYR A 33 -10.849 -5.879 1.407 1.00 2.45 C ATOM 445 CD1 TYR A 33 -11.223 -5.476 2.681 1.00 4.23 C ATOM 446 CD2 TYR A 33 -11.113 -7.179 1.032 1.00 33.23 C ATOM 447 CE1 TYR A 33 -11.837 -6.350 3.547 1.00 25.24 C ATOM 448 CE2 TYR A 33 -11.726 -8.056 1.887 1.00 53.40 C ATOM 449 CZ TYR A 33 -12.087 -7.641 3.139 1.00 21.31 C ATOM 450 OH TYR A 33 -12.676 -8.531 3.999 1.00 21.41 O ATOM 0 H TYR A 33 -10.398 -2.394 -1.447 1.00 14.32 H new ATOM 0 HA TYR A 33 -11.964 -4.590 -0.689 1.00 34.31 H new ATOM 0 HB2 TYR A 33 -9.585 -5.527 -0.267 1.00 60.52 H new ATOM 0 HB3 TYR A 33 -9.450 -4.328 1.003 1.00 60.52 H new ATOM 0 HD1 TYR A 33 -11.029 -4.462 2.997 1.00 4.23 H new ATOM 0 HD2 TYR A 33 -10.831 -7.513 0.044 1.00 33.23 H new ATOM 0 HE1 TYR A 33 -12.120 -6.027 4.538 1.00 25.24 H new ATOM 0 HE2 TYR A 33 -11.923 -9.071 1.574 1.00 53.40 H new ATOM 0 HH TYR A 33 -12.782 -9.397 3.552 1.00 21.41 H new ATOM 460 N ALA A 34 -10.644 -1.982 0.842 1.00 31.51 N ATOM 461 CA ALA A 34 -10.827 -0.856 1.740 1.00 4.43 C ATOM 462 C ALA A 34 -11.044 -1.354 3.152 1.00 12.21 C ATOM 463 O ALA A 34 -12.108 -1.154 3.759 1.00 45.31 O ATOM 464 CB ALA A 34 -11.934 0.095 1.289 1.00 75.34 C ATOM 0 H ALA A 34 -9.719 -2.003 0.413 1.00 31.51 H new ATOM 0 HA ALA A 34 -9.913 -0.262 1.716 1.00 4.43 H new ATOM 0 HB1 ALA A 34 -12.022 0.915 2.001 1.00 75.34 H new ATOM 0 HB2 ALA A 34 -11.692 0.494 0.304 1.00 75.34 H new ATOM 0 HB3 ALA A 34 -12.880 -0.445 1.239 1.00 75.34 H new ATOM 470 N ALA A 35 -10.060 -2.059 3.640 1.00 4.31 N ATOM 471 CA ALA A 35 -10.083 -2.624 4.963 1.00 60.22 C ATOM 472 C ALA A 35 -9.904 -1.524 6.022 1.00 33.33 C ATOM 473 O ALA A 35 -8.916 -0.802 5.996 1.00 70.21 O ATOM 474 CB ALA A 35 -8.989 -3.655 5.061 1.00 33.54 C ATOM 0 H ALA A 35 -9.205 -2.261 3.121 1.00 4.31 H new ATOM 0 HA ALA A 35 -11.046 -3.099 5.149 1.00 60.22 H new ATOM 0 HB1 ALA A 35 -8.991 -4.094 6.059 1.00 33.54 H new ATOM 0 HB2 ALA A 35 -9.158 -4.436 4.320 1.00 33.54 H new ATOM 0 HB3 ALA A 35 -8.025 -3.181 4.876 1.00 33.54 H new ATOM 480 N PRO A 36 -10.870 -1.403 6.970 1.00 54.13 N ATOM 481 CA PRO A 36 -10.898 -0.349 8.018 1.00 62.41 C ATOM 482 C PRO A 36 -9.551 -0.055 8.700 1.00 3.34 C ATOM 483 O PRO A 36 -9.136 1.105 8.807 1.00 0.21 O ATOM 484 CB PRO A 36 -11.887 -0.912 9.032 1.00 3.45 C ATOM 485 CG PRO A 36 -12.859 -1.661 8.200 1.00 43.03 C ATOM 486 CD PRO A 36 -12.056 -2.289 7.089 1.00 32.23 C ATOM 0 HA PRO A 36 -11.164 0.613 7.580 1.00 62.41 H new ATOM 0 HB2 PRO A 36 -11.393 -1.563 9.754 1.00 3.45 H new ATOM 0 HB3 PRO A 36 -12.374 -0.119 9.599 1.00 3.45 H new ATOM 0 HG2 PRO A 36 -13.372 -2.421 8.789 1.00 43.03 H new ATOM 0 HG3 PRO A 36 -13.625 -0.996 7.801 1.00 43.03 H new ATOM 0 HD2 PRO A 36 -11.769 -3.312 7.331 1.00 32.23 H new ATOM 0 HD3 PRO A 36 -12.622 -2.328 6.158 1.00 32.23 H new ATOM 494 N PHE A 37 -8.877 -1.074 9.140 1.00 33.54 N ATOM 495 CA PHE A 37 -7.632 -0.900 9.865 1.00 51.15 C ATOM 496 C PHE A 37 -6.435 -1.300 9.013 1.00 2.00 C ATOM 497 O PHE A 37 -5.299 -0.897 9.274 1.00 61.15 O ATOM 498 CB PHE A 37 -7.666 -1.708 11.182 1.00 65.15 C ATOM 499 CG PHE A 37 -6.425 -1.575 12.033 1.00 21.43 C ATOM 500 CD1 PHE A 37 -6.134 -0.383 12.677 1.00 12.02 C ATOM 501 CD2 PHE A 37 -5.544 -2.638 12.175 1.00 23.34 C ATOM 502 CE1 PHE A 37 -4.998 -0.253 13.446 1.00 62.43 C ATOM 503 CE2 PHE A 37 -4.403 -2.511 12.942 1.00 15.14 C ATOM 504 CZ PHE A 37 -4.131 -1.318 13.578 1.00 61.04 C ATOM 0 H PHE A 37 -9.162 -2.045 9.014 1.00 33.54 H new ATOM 0 HA PHE A 37 -7.522 0.157 10.107 1.00 51.15 H new ATOM 0 HB2 PHE A 37 -8.528 -1.388 11.767 1.00 65.15 H new ATOM 0 HB3 PHE A 37 -7.816 -2.761 10.943 1.00 65.15 H new ATOM 0 HD1 PHE A 37 -6.807 0.456 12.575 1.00 12.02 H new ATOM 0 HD2 PHE A 37 -5.753 -3.575 11.680 1.00 23.34 H new ATOM 0 HE1 PHE A 37 -4.787 0.681 13.945 1.00 62.43 H new ATOM 0 HE2 PHE A 37 -3.724 -3.345 13.044 1.00 15.14 H new ATOM 0 HZ PHE A 37 -3.240 -1.217 14.179 1.00 61.04 H new ATOM 514 N ALA A 38 -6.686 -2.029 7.961 1.00 34.51 N ATOM 515 CA ALA A 38 -5.610 -2.577 7.170 1.00 64.44 C ATOM 516 C ALA A 38 -5.237 -1.705 5.989 1.00 25.22 C ATOM 517 O ALA A 38 -4.520 -2.135 5.083 1.00 4.45 O ATOM 518 CB ALA A 38 -5.931 -3.973 6.752 1.00 23.30 C ATOM 0 H ALA A 38 -7.623 -2.259 7.629 1.00 34.51 H new ATOM 0 HA ALA A 38 -4.724 -2.602 7.805 1.00 64.44 H new ATOM 0 HB1 ALA A 38 -5.110 -4.372 6.156 1.00 23.30 H new ATOM 0 HB2 ALA A 38 -6.073 -4.594 7.636 1.00 23.30 H new ATOM 0 HB3 ALA A 38 -6.845 -3.974 6.157 1.00 23.30 H new ATOM 524 N ARG A 39 -5.657 -0.492 6.050 1.00 54.51 N ATOM 525 CA ARG A 39 -5.352 0.493 5.039 1.00 13.12 C ATOM 526 C ARG A 39 -4.135 1.294 5.417 1.00 12.21 C ATOM 527 O ARG A 39 -3.763 1.382 6.599 1.00 55.24 O ATOM 528 CB ARG A 39 -6.522 1.440 4.795 1.00 14.01 C ATOM 529 CG ARG A 39 -7.573 0.934 3.824 1.00 11.03 C ATOM 530 CD ARG A 39 -8.811 1.820 3.849 1.00 10.00 C ATOM 531 NE ARG A 39 -8.518 3.247 3.614 1.00 65.50 N ATOM 532 CZ ARG A 39 -9.165 4.266 4.208 1.00 23.14 C ATOM 533 NH1 ARG A 39 -10.210 4.024 5.015 1.00 23.21 N1+ ATOM 534 NH2 ARG A 39 -8.783 5.518 3.964 1.00 44.02 N ATOM 0 H ARG A 39 -6.234 -0.136 6.812 1.00 54.51 H new ATOM 0 HA ARG A 39 -5.154 -0.055 4.118 1.00 13.12 H new ATOM 0 HB2 ARG A 39 -7.004 1.650 5.750 1.00 14.01 H new ATOM 0 HB3 ARG A 39 -6.131 2.386 4.421 1.00 14.01 H new ATOM 0 HG2 ARG A 39 -7.160 0.909 2.816 1.00 11.03 H new ATOM 0 HG3 ARG A 39 -7.848 -0.089 4.081 1.00 11.03 H new ATOM 0 HD2 ARG A 39 -9.513 1.472 3.091 1.00 10.00 H new ATOM 0 HD3 ARG A 39 -9.305 1.713 4.815 1.00 10.00 H new ATOM 0 HE ARG A 39 -7.773 3.477 2.956 1.00 65.50 H new ATOM 0 HH11 ARG A 39 -10.516 3.065 5.180 1.00 23.21 H new ATOM 0 HH12 ARG A 39 -10.698 4.799 5.464 1.00 23.21 H new ATOM 0 HH21 ARG A 39 -8.005 5.699 3.330 1.00 44.02 H new ATOM 0 HH22 ARG A 39 -9.269 6.296 4.411 1.00 44.02 H new