USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=6 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+ 157:sc= 0.039 (180deg=0.00612) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 173:sc=-0.00515 (180deg=-0.0825) USER MOD Single : A 14 SER OG : rot 150:sc= 0.232 USER MOD Single : A 25 ASN : amide:sc= -0.0606 K(o=-0.061,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 -3.572 2.631 2.780 1.00 15.52 N ATOM 2 CA CYS A 1 -2.171 2.789 2.765 1.00 63.24 C ATOM 3 C CYS A 1 -1.837 3.844 1.748 1.00 55.44 C ATOM 4 O CYS A 1 -1.803 3.593 0.541 1.00 55.02 O ATOM 5 CB CYS A 1 -1.449 1.469 2.511 1.00 73.34 C ATOM 6 SG CYS A 1 -1.652 0.255 3.861 1.00 35.50 S ATOM 0 H3 CYS A 1 -3.811 1.690 3.151 1.00 15.52 H new ATOM 0 HA CYS A 1 -1.820 3.113 3.745 1.00 63.24 H new ATOM 0 HB2 CYS A 1 -1.820 1.034 1.583 1.00 73.34 H new ATOM 0 HB3 CYS A 1 -0.387 1.667 2.368 1.00 73.34 H new ATOM 11 N GLU A 2 -1.730 5.045 2.245 1.00 53.22 N ATOM 12 CA GLU A 2 -1.427 6.226 1.480 1.00 42.20 C ATOM 13 C GLU A 2 -0.523 7.034 2.370 1.00 44.20 C ATOM 14 O GLU A 2 -0.105 6.539 3.421 1.00 53.42 O ATOM 15 CB GLU A 2 -2.703 7.047 1.213 1.00 11.32 C ATOM 16 CG GLU A 2 -3.851 6.300 0.561 1.00 24.54 C ATOM 17 CD GLU A 2 -5.066 7.172 0.384 1.00 60.23 C ATOM 18 OE1 GLU A 2 -5.795 7.406 1.358 1.00 64.41 O1- ATOM 19 OE2 GLU A 2 -5.312 7.644 -0.742 1.00 2.33 O ATOM 0 H GLU A 2 -1.857 5.237 3.239 1.00 53.22 H new ATOM 0 HA GLU A 2 -0.983 5.973 0.517 1.00 42.20 H new ATOM 0 HB2 GLU A 2 -3.053 7.455 2.161 1.00 11.32 H new ATOM 0 HB3 GLU A 2 -2.440 7.894 0.579 1.00 11.32 H new ATOM 0 HG2 GLU A 2 -3.532 5.922 -0.410 1.00 24.54 H new ATOM 0 HG3 GLU A 2 -4.112 5.434 1.170 1.00 24.54 H new ATOM 26 N ALA A 3 -0.243 8.246 2.023 1.00 33.31 N ATOM 27 CA ALA A 3 0.554 9.064 2.876 1.00 22.12 C ATOM 28 C ALA A 3 -0.352 9.901 3.763 1.00 70.03 C ATOM 29 O ALA A 3 -0.728 11.021 3.413 1.00 72.50 O ATOM 30 CB ALA A 3 1.523 9.928 2.081 1.00 2.11 C ATOM 0 H ALA A 3 -0.552 8.691 1.159 1.00 33.31 H new ATOM 0 HA ALA A 3 1.166 8.422 3.509 1.00 22.12 H new ATOM 0 HB1 ALA A 3 2.113 10.537 2.766 1.00 2.11 H new ATOM 0 HB2 ALA A 3 2.187 9.289 1.500 1.00 2.11 H new ATOM 0 HB3 ALA A 3 0.963 10.577 1.408 1.00 2.11 H new ATOM 36 N ILE A 4 -0.801 9.312 4.858 1.00 63.44 N ATOM 37 CA ILE A 4 -1.632 10.029 5.800 1.00 2.31 C ATOM 38 C ILE A 4 -0.792 10.384 6.997 1.00 11.12 C ATOM 39 O ILE A 4 -0.527 11.552 7.275 1.00 11.34 O ATOM 40 CB ILE A 4 -2.890 9.239 6.325 1.00 63.02 C ATOM 41 CG1 ILE A 4 -3.764 8.651 5.210 1.00 0.21 C ATOM 42 CG2 ILE A 4 -3.744 10.137 7.199 1.00 70.12 C ATOM 43 CD1 ILE A 4 -3.301 7.316 4.690 1.00 1.32 C ATOM 0 H ILE A 4 -0.604 8.344 5.113 1.00 63.44 H new ATOM 0 HA ILE A 4 -2.012 10.894 5.257 1.00 2.31 H new ATOM 0 HB ILE A 4 -2.495 8.399 6.897 1.00 63.02 H new ATOM 0 HG12 ILE A 4 -4.784 8.548 5.581 1.00 0.21 H new ATOM 0 HG13 ILE A 4 -3.797 9.358 4.381 1.00 0.21 H new ATOM 0 HG21 ILE A 4 -4.610 9.580 7.556 1.00 70.12 H new ATOM 0 HG22 ILE A 4 -3.157 10.480 8.051 1.00 70.12 H new ATOM 0 HG23 ILE A 4 -4.079 10.997 6.619 1.00 70.12 H new ATOM 0 HD11 ILE A 4 -3.977 6.977 3.905 1.00 1.32 H new ATOM 0 HD12 ILE A 4 -2.294 7.413 4.284 1.00 1.32 H new ATOM 0 HD13 ILE A 4 -3.296 6.590 5.503 1.00 1.32 H new ATOM 55 N TYR A 5 -0.316 9.365 7.660 1.00 52.01 N ATOM 56 CA TYR A 5 0.450 9.511 8.872 1.00 14.23 C ATOM 57 C TYR A 5 1.911 9.651 8.484 1.00 72.21 C ATOM 58 O TYR A 5 2.681 10.388 9.110 1.00 2.55 O ATOM 59 CB TYR A 5 0.242 8.248 9.717 1.00 0.43 C ATOM 60 CG TYR A 5 0.618 8.367 11.179 1.00 14.31 C ATOM 61 CD1 TYR A 5 1.906 8.099 11.627 1.00 4.02 C ATOM 62 CD2 TYR A 5 -0.337 8.726 12.117 1.00 5.30 C ATOM 63 CE1 TYR A 5 2.224 8.189 12.968 1.00 52.21 C ATOM 64 CE2 TYR A 5 -0.026 8.824 13.452 1.00 21.30 C ATOM 65 CZ TYR A 5 1.251 8.555 13.874 1.00 31.32 C ATOM 66 OH TYR A 5 1.553 8.637 15.208 1.00 53.53 O ATOM 0 H TYR A 5 -0.450 8.396 7.371 1.00 52.01 H new ATOM 0 HA TYR A 5 0.140 10.385 9.445 1.00 14.23 H new ATOM 0 HB2 TYR A 5 -0.807 7.959 9.653 1.00 0.43 H new ATOM 0 HB3 TYR A 5 0.823 7.438 9.276 1.00 0.43 H new ATOM 0 HD1 TYR A 5 2.669 7.816 10.917 1.00 4.02 H new ATOM 0 HD2 TYR A 5 -1.346 8.933 11.792 1.00 5.30 H new ATOM 0 HE1 TYR A 5 3.227 7.974 13.305 1.00 52.21 H new ATOM 0 HE2 TYR A 5 -0.784 9.112 14.166 1.00 21.30 H new ATOM 0 HH TYR A 5 0.755 8.909 15.708 1.00 53.53 H new ATOM 76 N ALA A 6 2.253 8.982 7.409 1.00 32.03 N ATOM 77 CA ALA A 6 3.589 8.968 6.843 1.00 12.03 C ATOM 78 C ALA A 6 3.499 8.288 5.504 1.00 44.10 C ATOM 79 O ALA A 6 2.510 7.595 5.242 1.00 13.22 O ATOM 80 CB ALA A 6 4.559 8.207 7.751 1.00 62.33 C ATOM 0 H ALA A 6 1.590 8.412 6.884 1.00 32.03 H new ATOM 0 HA ALA A 6 3.965 9.986 6.742 1.00 12.03 H new ATOM 0 HB1 ALA A 6 5.554 8.211 7.305 1.00 62.33 H new ATOM 0 HB2 ALA A 6 4.598 8.689 8.728 1.00 62.33 H new ATOM 0 HB3 ALA A 6 4.217 7.179 7.868 1.00 62.33 H new ATOM 86 N ALA A 7 4.467 8.508 4.649 1.00 32.41 N ATOM 87 CA ALA A 7 4.499 7.846 3.367 1.00 41.25 C ATOM 88 C ALA A 7 5.064 6.437 3.541 1.00 54.52 C ATOM 89 O ALA A 7 6.236 6.272 3.905 1.00 52.42 O ATOM 90 CB ALA A 7 5.325 8.642 2.372 1.00 2.43 C ATOM 0 H ALA A 7 5.247 9.143 4.818 1.00 32.41 H new ATOM 0 HA ALA A 7 3.485 7.777 2.972 1.00 41.25 H new ATOM 0 HB1 ALA A 7 5.336 8.125 1.412 1.00 2.43 H new ATOM 0 HB2 ALA A 7 4.888 9.632 2.246 1.00 2.43 H new ATOM 0 HB3 ALA A 7 6.345 8.741 2.743 1.00 2.43 H new ATOM 96 N PRO A 8 4.256 5.398 3.326 1.00 62.14 N ATOM 97 CA PRO A 8 4.697 4.048 3.511 1.00 33.33 C ATOM 98 C PRO A 8 5.365 3.485 2.259 1.00 52.42 C ATOM 99 O PRO A 8 4.702 3.141 1.296 1.00 2.00 O ATOM 100 CB PRO A 8 3.406 3.294 3.844 1.00 63.34 C ATOM 101 CG PRO A 8 2.305 4.078 3.187 1.00 74.31 C ATOM 102 CD PRO A 8 2.855 5.456 2.870 1.00 45.42 C ATOM 0 HA PRO A 8 5.455 3.961 4.289 1.00 33.33 H new ATOM 0 HB2 PRO A 8 3.440 2.272 3.467 1.00 63.34 H new ATOM 0 HB3 PRO A 8 3.255 3.231 4.922 1.00 63.34 H new ATOM 0 HG2 PRO A 8 1.970 3.580 2.277 1.00 74.31 H new ATOM 0 HG3 PRO A 8 1.441 4.152 3.847 1.00 74.31 H new ATOM 0 HD2 PRO A 8 2.792 5.675 1.804 1.00 45.42 H new ATOM 0 HD3 PRO A 8 2.299 6.236 3.389 1.00 45.42 H new ATOM 110 N LYS A 9 6.672 3.462 2.263 1.00 31.15 N ATOM 111 CA LYS A 9 7.441 2.908 1.158 1.00 62.43 C ATOM 112 C LYS A 9 7.556 1.399 1.333 1.00 65.13 C ATOM 113 O LYS A 9 7.415 0.892 2.460 1.00 14.12 O ATOM 114 CB LYS A 9 8.826 3.569 1.089 1.00 51.01 C ATOM 115 CG LYS A 9 9.614 3.489 2.385 1.00 12.31 C ATOM 116 CD LYS A 9 10.936 4.222 2.286 1.00 55.32 C ATOM 117 CE LYS A 9 11.665 4.230 3.624 1.00 62.55 C ATOM 118 NZ LYS A 9 12.029 2.880 4.077 1.00 52.42 N1+ ATOM 0 H LYS A 9 7.242 3.824 3.028 1.00 31.15 H new ATOM 0 HA LYS A 9 6.931 3.112 0.216 1.00 62.43 H new ATOM 0 HB2 LYS A 9 9.404 3.096 0.295 1.00 51.01 H new ATOM 0 HB3 LYS A 9 8.704 4.617 0.814 1.00 51.01 H new ATOM 0 HG2 LYS A 9 9.023 3.914 3.196 1.00 12.31 H new ATOM 0 HG3 LYS A 9 9.796 2.444 2.636 1.00 12.31 H new ATOM 0 HD2 LYS A 9 11.562 3.747 1.531 1.00 55.32 H new ATOM 0 HD3 LYS A 9 10.763 5.247 1.958 1.00 55.32 H new ATOM 0 HE2 LYS A 9 12.567 4.836 3.539 1.00 62.55 H new ATOM 0 HE3 LYS A 9 11.033 4.703 4.375 1.00 62.55 H new ATOM 0 HZ1 LYS A 9 12.624 2.948 4.928 1.00 52.42 H new ATOM 0 HZ2 LYS A 9 11.166 2.344 4.300 1.00 52.42 H new ATOM 0 HZ3 LYS A 9 12.555 2.392 3.325 1.00 52.42 H new ATOM 132 N CYS A 10 7.798 0.682 0.270 1.00 53.54 N ATOM 133 CA CYS A 10 7.857 -0.759 0.349 1.00 21.22 C ATOM 134 C CYS A 10 8.968 -1.331 -0.508 1.00 64.34 C ATOM 135 O CYS A 10 9.350 -0.753 -1.544 1.00 2.21 O ATOM 136 CB CYS A 10 6.525 -1.355 -0.103 1.00 1.10 C ATOM 137 SG CYS A 10 6.066 -0.932 -1.822 1.00 55.20 S ATOM 0 H CYS A 10 7.958 1.067 -0.661 1.00 53.54 H new ATOM 0 HA CYS A 10 8.061 -1.020 1.388 1.00 21.22 H new ATOM 0 HB2 CYS A 10 6.573 -2.440 -0.007 1.00 1.10 H new ATOM 0 HB3 CYS A 10 5.738 -1.010 0.568 1.00 1.10 H new ATOM 142 N ARG A 11 9.521 -2.425 -0.055 1.00 20.44 N ATOM 143 CA ARG A 11 10.449 -3.213 -0.829 1.00 14.30 C ATOM 144 C ARG A 11 9.683 -4.435 -1.268 1.00 33.43 C ATOM 145 O ARG A 11 9.792 -4.893 -2.401 1.00 42.33 O ATOM 146 CB ARG A 11 11.618 -3.650 0.031 1.00 11.31 C ATOM 147 CG ARG A 11 12.414 -2.522 0.642 1.00 4.50 C ATOM 148 CD ARG A 11 13.321 -3.060 1.718 1.00 54.44 C ATOM 149 NE ARG A 11 12.529 -3.675 2.791 1.00 44.13 N ATOM 150 CZ ARG A 11 13.010 -4.391 3.803 1.00 44.44 C ATOM 151 NH1 ARG A 11 14.314 -4.632 3.916 1.00 52.43 N1+ ATOM 152 NH2 ARG A 11 12.175 -4.858 4.702 1.00 2.02 N ATOM 0 H ARG A 11 9.338 -2.801 0.875 1.00 20.44 H new ATOM 0 HA ARG A 11 10.842 -2.641 -1.670 1.00 14.30 H new ATOM 0 HB2 ARG A 11 11.243 -4.286 0.833 1.00 11.31 H new ATOM 0 HB3 ARG A 11 12.287 -4.261 -0.574 1.00 11.31 H new ATOM 0 HG2 ARG A 11 13.004 -2.023 -0.127 1.00 4.50 H new ATOM 0 HG3 ARG A 11 11.740 -1.775 1.062 1.00 4.50 H new ATOM 0 HD2 ARG A 11 14.004 -3.796 1.293 1.00 54.44 H new ATOM 0 HD3 ARG A 11 13.933 -2.254 2.124 1.00 54.44 H new ATOM 0 HE ARG A 11 11.518 -3.541 2.757 1.00 44.13 H new ATOM 0 HH11 ARG A 11 14.963 -4.265 3.219 1.00 52.43 H new ATOM 0 HH12 ARG A 11 14.665 -5.183 4.699 1.00 52.43 H new ATOM 0 HH21 ARG A 11 11.176 -4.670 4.617 1.00 2.02 H new ATOM 0 HH22 ARG A 11 12.525 -5.409 5.485 1.00 2.02 H new ATOM 166 N ARG A 12 8.896 -4.942 -0.343 1.00 33.11 N ATOM 167 CA ARG A 12 8.024 -6.069 -0.538 1.00 43.54 C ATOM 168 C ARG A 12 6.705 -5.847 0.129 1.00 10.32 C ATOM 169 O ARG A 12 6.567 -4.937 0.943 1.00 1.43 O ATOM 170 CB ARG A 12 8.682 -7.366 -0.100 1.00 62.34 C ATOM 171 CG ARG A 12 9.470 -7.319 1.187 1.00 12.33 C ATOM 172 CD ARG A 12 10.184 -8.644 1.404 1.00 62.10 C ATOM 173 NE ARG A 12 9.239 -9.760 1.535 1.00 14.52 N ATOM 174 CZ ARG A 12 9.488 -11.031 1.219 1.00 75.44 C ATOM 175 NH1 ARG A 12 10.663 -11.375 0.692 1.00 60.41 N1+ ATOM 176 NH2 ARG A 12 8.553 -11.955 1.424 1.00 43.05 N ATOM 0 H ARG A 12 8.848 -4.561 0.602 1.00 33.11 H new ATOM 0 HA ARG A 12 7.831 -6.165 -1.607 1.00 43.54 H new ATOM 0 HB2 ARG A 12 7.906 -8.125 0.002 1.00 62.34 H new ATOM 0 HB3 ARG A 12 9.349 -7.697 -0.897 1.00 62.34 H new ATOM 0 HG2 ARG A 12 10.196 -6.506 1.150 1.00 12.33 H new ATOM 0 HG3 ARG A 12 8.804 -7.113 2.025 1.00 12.33 H new ATOM 0 HD2 ARG A 12 10.857 -8.835 0.568 1.00 62.10 H new ATOM 0 HD3 ARG A 12 10.799 -8.582 2.302 1.00 62.10 H new ATOM 0 HE ARG A 12 8.311 -9.544 1.900 1.00 14.52 H new ATOM 0 HH11 ARG A 12 11.376 -10.664 0.529 1.00 60.41 H new ATOM 0 HH12 ARG A 12 10.849 -12.349 0.452 1.00 60.41 H new ATOM 0 HH21 ARG A 12 7.652 -11.689 1.821 1.00 43.05 H new ATOM 0 HH22 ARG A 12 8.737 -12.929 1.184 1.00 43.05 H new ATOM 190 N ASP A 13 5.737 -6.680 -0.216 1.00 20.54 N ATOM 191 CA ASP A 13 4.378 -6.572 0.259 1.00 40.04 C ATOM 192 C ASP A 13 4.323 -6.674 1.749 1.00 31.33 C ATOM 193 O ASP A 13 3.517 -6.023 2.402 1.00 41.04 O ATOM 194 CB ASP A 13 3.541 -7.690 -0.317 1.00 70.10 C ATOM 195 CG ASP A 13 3.411 -7.678 -1.816 1.00 54.03 C ATOM 196 OD1 ASP A 13 3.097 -6.631 -2.403 1.00 22.43 O ATOM 197 OD2 ASP A 13 3.626 -8.739 -2.442 1.00 52.13 O1- ATOM 0 H ASP A 13 5.883 -7.466 -0.849 1.00 20.54 H new ATOM 0 HA ASP A 13 3.993 -5.602 -0.056 1.00 40.04 H new ATOM 0 HB2 ASP A 13 3.975 -8.643 -0.012 1.00 70.10 H new ATOM 0 HB3 ASP A 13 2.544 -7.639 0.120 1.00 70.10 H new ATOM 202 N SER A 14 5.207 -7.466 2.275 1.00 51.40 N ATOM 203 CA SER A 14 5.303 -7.706 3.699 1.00 33.11 C ATOM 204 C SER A 14 5.701 -6.450 4.473 1.00 41.03 C ATOM 205 O SER A 14 5.464 -6.353 5.685 1.00 51.41 O ATOM 206 CB SER A 14 6.278 -8.819 3.948 1.00 22.40 C ATOM 207 OG SER A 14 7.475 -8.586 3.248 1.00 64.33 O ATOM 0 H SER A 14 5.898 -7.977 1.725 1.00 51.40 H new ATOM 0 HA SER A 14 4.317 -7.994 4.063 1.00 33.11 H new ATOM 0 HB2 SER A 14 6.483 -8.900 5.015 1.00 22.40 H new ATOM 0 HB3 SER A 14 5.844 -9.768 3.634 1.00 22.40 H new ATOM 0 HG SER A 14 8.224 -8.983 3.739 1.00 64.33 H new ATOM 213 N ASP A 15 6.317 -5.491 3.776 1.00 11.44 N ATOM 214 CA ASP A 15 6.654 -4.195 4.402 1.00 15.34 C ATOM 215 C ASP A 15 5.395 -3.417 4.711 1.00 53.50 C ATOM 216 O ASP A 15 5.370 -2.562 5.608 1.00 13.12 O ATOM 217 CB ASP A 15 7.553 -3.309 3.517 1.00 32.14 C ATOM 218 CG ASP A 15 8.951 -3.823 3.340 1.00 34.45 C ATOM 219 OD1 ASP A 15 9.655 -4.034 4.356 1.00 60.41 O1- ATOM 220 OD2 ASP A 15 9.376 -4.018 2.199 1.00 33.12 O ATOM 0 H ASP A 15 6.591 -5.577 2.797 1.00 11.44 H new ATOM 0 HA ASP A 15 7.202 -4.439 5.312 1.00 15.34 H new ATOM 0 HB2 ASP A 15 7.089 -3.208 2.536 1.00 32.14 H new ATOM 0 HB3 ASP A 15 7.599 -2.311 3.952 1.00 32.14 H new ATOM 225 N CYS A 16 4.357 -3.730 3.993 1.00 3.01 N ATOM 226 CA CYS A 16 3.119 -3.036 4.079 1.00 1.21 C ATOM 227 C CYS A 16 2.196 -3.689 5.103 1.00 61.04 C ATOM 228 O CYS A 16 2.061 -4.919 5.134 1.00 60.31 O ATOM 229 CB CYS A 16 2.490 -3.042 2.710 1.00 11.23 C ATOM 230 SG CYS A 16 3.605 -2.398 1.427 1.00 32.35 S ATOM 0 H CYS A 16 4.354 -4.494 3.317 1.00 3.01 H new ATOM 0 HA CYS A 16 3.288 -2.012 4.411 1.00 1.21 H new ATOM 0 HB2 CYS A 16 2.196 -4.060 2.453 1.00 11.23 H new ATOM 0 HB3 CYS A 16 1.580 -2.443 2.730 1.00 11.23 H new ATOM 235 N PRO A 17 1.574 -2.883 5.972 1.00 41.14 N ATOM 236 CA PRO A 17 0.650 -3.377 6.985 1.00 73.22 C ATOM 237 C PRO A 17 -0.748 -3.675 6.420 1.00 44.34 C ATOM 238 O PRO A 17 -1.027 -3.444 5.216 1.00 62.11 O ATOM 239 CB PRO A 17 0.580 -2.225 7.980 1.00 43.42 C ATOM 240 CG PRO A 17 0.807 -1.006 7.155 1.00 44.24 C ATOM 241 CD PRO A 17 1.741 -1.413 6.050 1.00 72.30 C ATOM 0 HA PRO A 17 0.987 -4.321 7.414 1.00 73.22 H new ATOM 0 HB2 PRO A 17 -0.388 -2.191 8.481 1.00 43.42 H new ATOM 0 HB3 PRO A 17 1.338 -2.325 8.757 1.00 43.42 H new ATOM 0 HG2 PRO A 17 -0.133 -0.629 6.751 1.00 44.24 H new ATOM 0 HG3 PRO A 17 1.240 -0.205 7.755 1.00 44.24 H new ATOM 0 HD2 PRO A 17 1.481 -0.930 5.108 1.00 72.30 H new ATOM 0 HD3 PRO A 17 2.772 -1.139 6.275 1.00 72.30 H new ATOM 249 N GLY A 18 -1.614 -4.179 7.286 1.00 52.42 N ATOM 250 CA GLY A 18 -2.953 -4.534 6.902 1.00 14.15 C ATOM 251 C GLY A 18 -2.922 -5.595 5.847 1.00 21.34 C ATOM 252 O GLY A 18 -2.197 -6.587 5.976 1.00 62.12 O ATOM 0 H GLY A 18 -1.400 -4.349 8.269 1.00 52.42 H new ATOM 0 HA2 GLY A 18 -3.506 -4.890 7.771 1.00 14.15 H new ATOM 0 HA3 GLY A 18 -3.478 -3.655 6.529 1.00 14.15 H new ATOM 256 N ALA A 19 -3.645 -5.386 4.804 1.00 14.14 N ATOM 257 CA ALA A 19 -3.617 -6.285 3.692 1.00 53.51 C ATOM 258 C ALA A 19 -2.959 -5.600 2.520 1.00 1.32 C ATOM 259 O ALA A 19 -2.931 -6.137 1.412 1.00 13.52 O ATOM 260 CB ALA A 19 -5.019 -6.733 3.323 1.00 5.15 C ATOM 0 H ALA A 19 -4.273 -4.590 4.692 1.00 14.14 H new ATOM 0 HA ALA A 19 -3.045 -7.172 3.965 1.00 53.51 H new ATOM 0 HB1 ALA A 19 -4.971 -7.416 2.475 1.00 5.15 H new ATOM 0 HB2 ALA A 19 -5.474 -7.241 4.173 1.00 5.15 H new ATOM 0 HB3 ALA A 19 -5.620 -5.864 3.056 1.00 5.15 H new ATOM 266 N CYS A 20 -2.374 -4.434 2.779 1.00 64.15 N ATOM 267 CA CYS A 20 -1.786 -3.629 1.738 1.00 12.33 C ATOM 268 C CYS A 20 -0.609 -4.333 1.101 1.00 14.21 C ATOM 269 O CYS A 20 0.102 -5.116 1.754 1.00 55.11 O ATOM 270 CB CYS A 20 -1.340 -2.289 2.289 1.00 73.54 C ATOM 271 SG CYS A 20 -2.667 -1.282 3.018 1.00 20.11 S ATOM 0 H CYS A 20 -2.300 -4.031 3.713 1.00 64.15 H new ATOM 0 HA CYS A 20 -2.548 -3.468 0.976 1.00 12.33 H new ATOM 0 HB2 CYS A 20 -0.575 -2.460 3.047 1.00 73.54 H new ATOM 0 HB3 CYS A 20 -0.871 -1.720 1.486 1.00 73.54 H new ATOM 276 N ILE A 21 -0.414 -4.070 -0.146 1.00 34.13 N ATOM 277 CA ILE A 21 0.646 -4.659 -0.893 1.00 2.30 C ATOM 278 C ILE A 21 1.584 -3.573 -1.351 1.00 33.23 C ATOM 279 O ILE A 21 1.314 -2.374 -1.148 1.00 34.44 O ATOM 280 CB ILE A 21 0.126 -5.459 -2.118 1.00 71.03 C ATOM 281 CG1 ILE A 21 -0.792 -4.583 -3.002 1.00 75.22 C ATOM 282 CG2 ILE A 21 -0.572 -6.744 -1.674 1.00 70.14 C ATOM 283 CD1 ILE A 21 -1.306 -5.274 -4.247 1.00 12.52 C ATOM 0 H ILE A 21 -0.996 -3.429 -0.685 1.00 34.13 H new ATOM 0 HA ILE A 21 1.166 -5.365 -0.245 1.00 2.30 H new ATOM 0 HB ILE A 21 0.983 -5.748 -2.726 1.00 71.03 H new ATOM 0 HG12 ILE A 21 -1.643 -4.254 -2.406 1.00 75.22 H new ATOM 0 HG13 ILE A 21 -0.245 -3.688 -3.298 1.00 75.22 H new ATOM 0 HG21 ILE A 21 -0.927 -7.286 -2.550 1.00 70.14 H new ATOM 0 HG22 ILE A 21 0.131 -7.368 -1.121 1.00 70.14 H new ATOM 0 HG23 ILE A 21 -1.418 -6.496 -1.033 1.00 70.14 H new ATOM 0 HD11 ILE A 21 -1.941 -4.588 -4.808 1.00 12.52 H new ATOM 0 HD12 ILE A 21 -0.464 -5.579 -4.868 1.00 12.52 H new ATOM 0 HD13 ILE A 21 -1.884 -6.153 -3.963 1.00 12.52 H new ATOM 295 N CYS A 22 2.649 -3.966 -1.950 1.00 74.21 N ATOM 296 CA CYS A 22 3.625 -3.051 -2.439 1.00 75.11 C ATOM 297 C CYS A 22 3.253 -2.685 -3.865 1.00 34.33 C ATOM 298 O CYS A 22 3.091 -3.569 -4.723 1.00 32.41 O ATOM 299 CB CYS A 22 5.003 -3.708 -2.381 1.00 71.33 C ATOM 300 SG CYS A 22 6.390 -2.640 -2.861 1.00 74.22 S ATOM 0 H CYS A 22 2.874 -4.946 -2.119 1.00 74.21 H new ATOM 0 HA CYS A 22 3.656 -2.146 -1.832 1.00 75.11 H new ATOM 0 HB2 CYS A 22 5.175 -4.065 -1.366 1.00 71.33 H new ATOM 0 HB3 CYS A 22 4.998 -4.583 -3.030 1.00 71.33 H new ATOM 305 N ARG A 23 3.052 -1.417 -4.112 1.00 23.04 N ATOM 306 CA ARG A 23 2.669 -0.953 -5.403 1.00 22.31 C ATOM 307 C ARG A 23 3.920 -0.613 -6.185 1.00 0.33 C ATOM 308 O ARG A 23 4.969 -0.298 -5.596 1.00 4.31 O ATOM 309 CB ARG A 23 1.807 0.284 -5.255 1.00 15.34 C ATOM 310 CG ARG A 23 0.660 0.118 -4.260 1.00 51.34 C ATOM 311 CD ARG A 23 -0.426 -0.829 -4.754 1.00 21.24 C ATOM 312 NE ARG A 23 -1.178 -0.265 -5.881 1.00 14.11 N ATOM 313 CZ ARG A 23 -2.130 -0.908 -6.581 1.00 51.43 C ATOM 314 NH1 ARG A 23 -2.413 -2.187 -6.333 1.00 72.22 N1+ ATOM 315 NH2 ARG A 23 -2.774 -0.270 -7.544 1.00 43.10 N ATOM 0 H ARG A 23 3.152 -0.680 -3.414 1.00 23.04 H new ATOM 0 HA ARG A 23 2.103 -1.723 -5.928 1.00 22.31 H new ATOM 0 HB2 ARG A 23 2.434 1.117 -4.937 1.00 15.34 H new ATOM 0 HB3 ARG A 23 1.396 0.548 -6.229 1.00 15.34 H new ATOM 0 HG2 ARG A 23 1.057 -0.255 -3.316 1.00 51.34 H new ATOM 0 HG3 ARG A 23 0.218 1.094 -4.057 1.00 51.34 H new ATOM 0 HD2 ARG A 23 0.027 -1.773 -5.057 1.00 21.24 H new ATOM 0 HD3 ARG A 23 -1.112 -1.052 -3.936 1.00 21.24 H new ATOM 0 HE ARG A 23 -0.961 0.693 -6.156 1.00 14.11 H new ATOM 0 HH11 ARG A 23 -1.905 -2.690 -5.605 1.00 72.22 H new ATOM 0 HH12 ARG A 23 -3.137 -2.663 -6.871 1.00 72.22 H new ATOM 0 HH21 ARG A 23 -2.548 0.703 -7.751 1.00 43.10 H new ATOM 0 HH22 ARG A 23 -3.497 -0.751 -8.079 1.00 43.10 H new ATOM 329 N GLY A 24 3.789 -0.594 -7.486 1.00 45.14 N ATOM 330 CA GLY A 24 4.916 -0.363 -8.381 1.00 55.53 C ATOM 331 C GLY A 24 5.437 1.067 -8.351 1.00 71.35 C ATOM 332 O GLY A 24 6.392 1.400 -9.038 1.00 41.54 O ATOM 0 H GLY A 24 2.900 -0.738 -7.965 1.00 45.14 H new ATOM 0 HA2 GLY A 24 5.726 -1.041 -8.113 1.00 55.53 H new ATOM 0 HA3 GLY A 24 4.617 -0.610 -9.400 1.00 55.53 H new ATOM 336 N ASN A 25 4.831 1.891 -7.544 1.00 14.21 N ATOM 337 CA ASN A 25 5.269 3.261 -7.381 1.00 71.42 C ATOM 338 C ASN A 25 6.326 3.337 -6.277 1.00 32.31 C ATOM 339 O ASN A 25 7.103 4.298 -6.200 1.00 63.40 O ATOM 340 CB ASN A 25 4.074 4.217 -7.091 1.00 23.42 C ATOM 341 CG ASN A 25 3.199 3.799 -5.906 1.00 11.11 C ATOM 342 OD1 ASN A 25 3.643 3.141 -4.987 1.00 21.12 O ATOM 343 ND2 ASN A 25 1.951 4.169 -5.933 1.00 1.02 N ATOM 0 H ASN A 25 4.020 1.639 -6.979 1.00 14.21 H new ATOM 0 HA ASN A 25 5.716 3.594 -8.318 1.00 71.42 H new ATOM 0 HB2 ASN A 25 4.463 5.218 -6.904 1.00 23.42 H new ATOM 0 HB3 ASN A 25 3.450 4.279 -7.983 1.00 23.42 H new ATOM 0 HD21 ASN A 25 1.325 3.906 -5.172 1.00 1.02 H new ATOM 0 HD22 ASN A 25 1.600 4.721 -6.715 1.00 1.02 H new ATOM 350 N GLY A 26 6.356 2.317 -5.429 1.00 23.31 N ATOM 351 CA GLY A 26 7.367 2.233 -4.399 1.00 51.34 C ATOM 352 C GLY A 26 6.767 2.368 -3.037 1.00 31.24 C ATOM 353 O GLY A 26 7.466 2.318 -2.022 1.00 33.02 O ATOM 0 H GLY A 26 5.692 1.543 -5.439 1.00 23.31 H new ATOM 0 HA2 GLY A 26 7.889 1.279 -4.476 1.00 51.34 H new ATOM 0 HA3 GLY A 26 8.110 3.016 -4.551 1.00 51.34 H new ATOM 357 N TYR A 27 5.478 2.526 -3.016 1.00 71.32 N ATOM 358 CA TYR A 27 4.734 2.728 -1.824 1.00 53.13 C ATOM 359 C TYR A 27 3.727 1.623 -1.606 1.00 12.42 C ATOM 360 O TYR A 27 3.376 0.882 -2.524 1.00 61.50 O ATOM 361 CB TYR A 27 4.015 4.062 -1.904 1.00 20.40 C ATOM 362 CG TYR A 27 4.927 5.263 -1.866 1.00 52.42 C ATOM 363 CD1 TYR A 27 5.510 5.670 -0.677 1.00 34.20 C ATOM 364 CD2 TYR A 27 5.208 5.985 -3.013 1.00 44.51 C ATOM 365 CE1 TYR A 27 6.344 6.760 -0.630 1.00 61.14 C ATOM 366 CE2 TYR A 27 6.041 7.078 -2.973 1.00 65.21 C ATOM 367 CZ TYR A 27 6.607 7.459 -1.780 1.00 15.43 C ATOM 368 OH TYR A 27 7.429 8.548 -1.734 1.00 5.33 O ATOM 0 H TYR A 27 4.903 2.516 -3.859 1.00 71.32 H new ATOM 0 HA TYR A 27 5.427 2.722 -0.983 1.00 53.13 H new ATOM 0 HB2 TYR A 27 3.432 4.092 -2.824 1.00 20.40 H new ATOM 0 HB3 TYR A 27 3.309 4.131 -1.077 1.00 20.40 H new ATOM 0 HD1 TYR A 27 5.305 5.120 0.230 1.00 34.20 H new ATOM 0 HD2 TYR A 27 4.767 5.686 -3.952 1.00 44.51 H new ATOM 0 HE1 TYR A 27 6.789 7.064 0.306 1.00 61.14 H new ATOM 0 HE2 TYR A 27 6.250 7.635 -3.875 1.00 65.21 H new ATOM 0 HH TYR A 27 7.515 8.931 -2.632 1.00 5.33 H new ATOM 378 N CYS A 28 3.295 1.509 -0.392 1.00 61.25 N ATOM 379 CA CYS A 28 2.290 0.567 -0.002 1.00 41.53 C ATOM 380 C CYS A 28 0.923 1.090 -0.344 1.00 31.32 C ATOM 381 O CYS A 28 0.640 2.278 -0.174 1.00 73.22 O ATOM 382 CB CYS A 28 2.373 0.310 1.490 1.00 24.53 C ATOM 383 SG CYS A 28 3.912 -0.483 2.004 1.00 31.34 S ATOM 0 H CYS A 28 3.639 2.083 0.378 1.00 61.25 H new ATOM 0 HA CYS A 28 2.460 -0.365 -0.541 1.00 41.53 H new ATOM 0 HB2 CYS A 28 2.268 1.257 2.019 1.00 24.53 H new ATOM 0 HB3 CYS A 28 1.533 -0.317 1.789 1.00 24.53 H new ATOM 388 N GLY A 29 0.087 0.220 -0.819 1.00 61.20 N ATOM 389 CA GLY A 29 -1.249 0.581 -1.145 1.00 11.42 C ATOM 390 C GLY A 29 -2.110 -0.630 -1.156 1.00 71.25 C ATOM 391 O GLY A 29 -1.595 -1.750 -1.263 1.00 23.33 O ATOM 0 H GLY A 29 0.316 -0.759 -0.990 1.00 61.20 H new ATOM 0 HA2 GLY A 29 -1.628 1.301 -0.420 1.00 11.42 H new ATOM 0 HA3 GLY A 29 -1.276 1.067 -2.120 1.00 11.42 H new ATOM 395 N GLU A 30 -3.377 -0.443 -0.987 1.00 32.02 N ATOM 396 CA GLU A 30 -4.314 -1.512 -1.070 1.00 40.51 C ATOM 397 C GLU A 30 -4.483 -1.912 -2.543 1.00 72.51 C ATOM 398 O GLU A 30 -4.156 -1.139 -3.449 1.00 44.52 O ATOM 399 CB GLU A 30 -5.640 -1.071 -0.417 1.00 62.24 C ATOM 400 CG GLU A 30 -6.771 -2.079 -0.415 1.00 22.51 C ATOM 401 CD GLU A 30 -6.398 -3.364 0.244 1.00 54.31 C ATOM 402 OE1 GLU A 30 -6.585 -3.496 1.468 1.00 32.41 O ATOM 403 OE2 GLU A 30 -5.936 -4.276 -0.459 1.00 13.24 O1- ATOM 0 H GLU A 30 -3.794 0.466 -0.785 1.00 32.02 H new ATOM 0 HA GLU A 30 -3.961 -2.390 -0.530 1.00 40.51 H new ATOM 0 HB2 GLU A 30 -5.433 -0.791 0.616 1.00 62.24 H new ATOM 0 HB3 GLU A 30 -5.987 -0.172 -0.927 1.00 62.24 H new ATOM 0 HG2 GLU A 30 -7.633 -1.650 0.096 1.00 22.51 H new ATOM 0 HG3 GLU A 30 -7.076 -2.278 -1.442 1.00 22.51 H new ATOM 410 N ALA A 31 -4.949 -3.110 -2.763 1.00 13.44 N ATOM 411 CA ALA A 31 -5.168 -3.621 -4.102 1.00 52.33 C ATOM 412 C ALA A 31 -6.406 -2.965 -4.652 1.00 25.42 C ATOM 413 O ALA A 31 -6.484 -2.601 -5.831 1.00 33.23 O ATOM 414 CB ALA A 31 -5.340 -5.128 -4.070 1.00 54.25 C ATOM 0 H ALA A 31 -5.191 -3.767 -2.021 1.00 13.44 H new ATOM 0 HA ALA A 31 -4.310 -3.397 -4.735 1.00 52.33 H new ATOM 0 HB1 ALA A 31 -5.504 -5.497 -5.082 1.00 54.25 H new ATOM 0 HB2 ALA A 31 -4.442 -5.588 -3.657 1.00 54.25 H new ATOM 0 HB3 ALA A 31 -6.198 -5.383 -3.448 1.00 54.25 H new ATOM 420 N ILE A 32 -7.362 -2.815 -3.776 1.00 40.14 N ATOM 421 CA ILE A 32 -8.581 -2.131 -4.071 1.00 10.04 C ATOM 422 C ILE A 32 -8.289 -0.655 -3.906 1.00 55.25 C ATOM 423 O ILE A 32 -7.569 -0.256 -2.990 1.00 32.34 O ATOM 424 CB ILE A 32 -9.700 -2.530 -3.068 1.00 65.00 C ATOM 425 CG1 ILE A 32 -9.849 -4.056 -2.965 1.00 14.41 C ATOM 426 CG2 ILE A 32 -11.036 -1.882 -3.430 1.00 20.20 C ATOM 427 CD1 ILE A 32 -10.225 -4.743 -4.266 1.00 32.30 C ATOM 0 H ILE A 32 -7.310 -3.173 -2.822 1.00 40.14 H new ATOM 0 HA ILE A 32 -8.922 -2.382 -5.075 1.00 10.04 H new ATOM 0 HB ILE A 32 -9.398 -2.155 -2.090 1.00 65.00 H new ATOM 0 HG12 ILE A 32 -8.910 -4.476 -2.606 1.00 14.41 H new ATOM 0 HG13 ILE A 32 -10.608 -4.284 -2.216 1.00 14.41 H new ATOM 0 HG21 ILE A 32 -11.794 -2.183 -2.707 1.00 20.20 H new ATOM 0 HG22 ILE A 32 -10.930 -0.797 -3.414 1.00 20.20 H new ATOM 0 HG23 ILE A 32 -11.337 -2.203 -4.427 1.00 20.20 H new ATOM 0 HD11 ILE A 32 -10.308 -5.817 -4.099 1.00 32.30 H new ATOM 0 HD12 ILE A 32 -11.181 -4.355 -4.619 1.00 32.30 H new ATOM 0 HD13 ILE A 32 -9.456 -4.550 -5.014 1.00 32.30 H new ATOM 439 N TYR A 33 -8.816 0.139 -4.767 1.00 33.24 N ATOM 440 CA TYR A 33 -8.558 1.546 -4.727 1.00 5.01 C ATOM 441 C TYR A 33 -9.339 2.195 -3.595 1.00 20.02 C ATOM 442 O TYR A 33 -8.844 3.094 -2.907 1.00 51.12 O ATOM 443 CB TYR A 33 -8.889 2.182 -6.069 1.00 22.13 C ATOM 444 CG TYR A 33 -8.114 1.588 -7.229 1.00 3.45 C ATOM 445 CD1 TYR A 33 -6.774 1.893 -7.426 1.00 53.12 C ATOM 446 CD2 TYR A 33 -8.719 0.714 -8.115 1.00 53.43 C ATOM 447 CE1 TYR A 33 -6.066 1.343 -8.476 1.00 41.30 C ATOM 448 CE2 TYR A 33 -8.020 0.160 -9.163 1.00 32.23 C ATOM 449 CZ TYR A 33 -6.699 0.476 -9.341 1.00 42.32 C ATOM 450 OH TYR A 33 -6.007 -0.073 -10.386 1.00 3.21 O ATOM 0 H TYR A 33 -9.437 -0.160 -5.519 1.00 33.24 H new ATOM 0 HA TYR A 33 -7.497 1.707 -4.534 1.00 5.01 H new ATOM 0 HB2 TYR A 33 -9.956 2.071 -6.261 1.00 22.13 H new ATOM 0 HB3 TYR A 33 -8.684 3.251 -6.015 1.00 22.13 H new ATOM 0 HD1 TYR A 33 -6.278 2.571 -6.747 1.00 53.12 H new ATOM 0 HD2 TYR A 33 -9.761 0.462 -7.981 1.00 53.43 H new ATOM 0 HE1 TYR A 33 -5.024 1.590 -8.619 1.00 41.30 H new ATOM 0 HE2 TYR A 33 -8.511 -0.521 -9.842 1.00 32.23 H new ATOM 0 HH TYR A 33 -6.600 -0.662 -10.898 1.00 3.21 H new ATOM 460 N ALA A 34 -10.539 1.730 -3.388 1.00 72.34 N ATOM 461 CA ALA A 34 -11.377 2.235 -2.336 1.00 24.52 C ATOM 462 C ALA A 34 -11.209 1.404 -1.061 1.00 0.50 C ATOM 463 O ALA A 34 -11.941 0.436 -0.832 1.00 64.01 O ATOM 464 CB ALA A 34 -12.824 2.260 -2.781 1.00 34.45 C ATOM 0 H ALA A 34 -10.965 0.989 -3.945 1.00 72.34 H new ATOM 0 HA ALA A 34 -11.071 3.257 -2.111 1.00 24.52 H new ATOM 0 HB1 ALA A 34 -13.446 2.645 -1.973 1.00 34.45 H new ATOM 0 HB2 ALA A 34 -12.925 2.903 -3.655 1.00 34.45 H new ATOM 0 HB3 ALA A 34 -13.144 1.250 -3.036 1.00 34.45 H new ATOM 470 N ALA A 35 -10.203 1.742 -0.285 1.00 24.43 N ATOM 471 CA ALA A 35 -9.934 1.062 0.973 1.00 62.35 C ATOM 472 C ALA A 35 -10.861 1.599 2.076 1.00 22.32 C ATOM 473 O ALA A 35 -10.846 2.802 2.366 1.00 4.31 O ATOM 474 CB ALA A 35 -8.473 1.234 1.355 1.00 52.15 C ATOM 0 H ALA A 35 -9.548 2.493 -0.503 1.00 24.43 H new ATOM 0 HA ALA A 35 -10.133 -0.003 0.854 1.00 62.35 H new ATOM 0 HB1 ALA A 35 -8.281 0.722 2.298 1.00 52.15 H new ATOM 0 HB2 ALA A 35 -7.841 0.809 0.576 1.00 52.15 H new ATOM 0 HB3 ALA A 35 -8.248 2.295 1.466 1.00 52.15 H new ATOM 480 N PRO A 36 -11.681 0.718 2.700 1.00 52.01 N ATOM 481 CA PRO A 36 -12.673 1.107 3.730 1.00 63.42 C ATOM 482 C PRO A 36 -12.081 1.837 4.949 1.00 42.15 C ATOM 483 O PRO A 36 -12.665 2.818 5.439 1.00 51.30 O ATOM 484 CB PRO A 36 -13.301 -0.226 4.160 1.00 1.13 C ATOM 485 CG PRO A 36 -13.050 -1.152 3.022 1.00 51.24 C ATOM 486 CD PRO A 36 -11.734 -0.737 2.432 1.00 61.35 C ATOM 0 HA PRO A 36 -13.380 1.827 3.317 1.00 63.42 H new ATOM 0 HB2 PRO A 36 -12.848 -0.598 5.079 1.00 1.13 H new ATOM 0 HB3 PRO A 36 -14.368 -0.116 4.352 1.00 1.13 H new ATOM 0 HG2 PRO A 36 -13.016 -2.187 3.362 1.00 51.24 H new ATOM 0 HG3 PRO A 36 -13.847 -1.086 2.282 1.00 51.24 H new ATOM 0 HD2 PRO A 36 -10.901 -1.262 2.899 1.00 61.35 H new ATOM 0 HD3 PRO A 36 -11.687 -0.951 1.364 1.00 61.35 H new ATOM 494 N PHE A 37 -10.952 1.371 5.435 1.00 20.32 N ATOM 495 CA PHE A 37 -10.319 1.964 6.596 1.00 41.13 C ATOM 496 C PHE A 37 -8.834 1.775 6.516 1.00 24.04 C ATOM 497 O PHE A 37 -8.059 2.721 6.708 1.00 14.15 O ATOM 498 CB PHE A 37 -10.849 1.330 7.876 1.00 34.32 C ATOM 499 CG PHE A 37 -10.341 1.971 9.143 1.00 32.22 C ATOM 500 CD1 PHE A 37 -10.823 3.206 9.552 1.00 25.44 C ATOM 501 CD2 PHE A 37 -9.390 1.337 9.924 1.00 63.54 C ATOM 502 CE1 PHE A 37 -10.362 3.794 10.712 1.00 73.45 C ATOM 503 CE2 PHE A 37 -8.925 1.920 11.085 1.00 43.11 C ATOM 504 CZ PHE A 37 -9.411 3.150 11.480 1.00 34.43 C ATOM 0 H PHE A 37 -10.448 0.576 5.041 1.00 20.32 H new ATOM 0 HA PHE A 37 -10.550 3.029 6.612 1.00 41.13 H new ATOM 0 HB2 PHE A 37 -11.938 1.380 7.869 1.00 34.32 H new ATOM 0 HB3 PHE A 37 -10.579 0.274 7.883 1.00 34.32 H new ATOM 0 HD1 PHE A 37 -11.567 3.713 8.956 1.00 25.44 H new ATOM 0 HD2 PHE A 37 -9.007 0.374 9.621 1.00 63.54 H new ATOM 0 HE1 PHE A 37 -10.744 4.756 11.019 1.00 73.45 H new ATOM 0 HE2 PHE A 37 -8.182 1.415 11.684 1.00 43.11 H new ATOM 0 HZ PHE A 37 -9.048 3.608 12.388 1.00 34.43 H new ATOM 514 N ALA A 38 -8.433 0.552 6.207 1.00 30.23 N ATOM 515 CA ALA A 38 -7.039 0.195 6.108 1.00 64.21 C ATOM 516 C ALA A 38 -6.443 0.703 4.811 1.00 61.33 C ATOM 517 O ALA A 38 -6.190 -0.057 3.866 1.00 63.42 O ATOM 518 CB ALA A 38 -6.833 -1.305 6.265 1.00 63.24 C ATOM 0 H ALA A 38 -9.073 -0.219 6.018 1.00 30.23 H new ATOM 0 HA ALA A 38 -6.513 0.679 6.931 1.00 64.21 H new ATOM 0 HB1 ALA A 38 -5.771 -1.537 6.185 1.00 63.24 H new ATOM 0 HB2 ALA A 38 -7.201 -1.623 7.241 1.00 63.24 H new ATOM 0 HB3 ALA A 38 -7.379 -1.831 5.482 1.00 63.24 H new ATOM 524 N ARG A 39 -6.368 1.999 4.733 1.00 73.31 N ATOM 525 CA ARG A 39 -5.745 2.686 3.650 1.00 73.43 C ATOM 526 C ARG A 39 -4.261 2.711 3.848 1.00 61.41 C ATOM 527 O ARG A 39 -3.768 2.834 4.980 1.00 24.53 O ATOM 528 CB ARG A 39 -6.174 4.135 3.587 1.00 23.14 C ATOM 529 CG ARG A 39 -7.628 4.412 3.345 1.00 13.22 C ATOM 530 CD ARG A 39 -7.800 5.899 3.233 1.00 25.22 C ATOM 531 NE ARG A 39 -9.157 6.309 2.924 1.00 3.22 N ATOM 532 CZ ARG A 39 -9.450 7.346 2.142 1.00 31.32 C ATOM 533 NH1 ARG A 39 -8.481 7.954 1.451 1.00 11.23 N1+ ATOM 534 NH2 ARG A 39 -10.712 7.760 2.029 1.00 0.32 N ATOM 0 H ARG A 39 -6.751 2.622 5.444 1.00 73.31 H new ATOM 0 HA ARG A 39 -6.034 2.159 2.741 1.00 73.43 H new ATOM 0 HB2 ARG A 39 -5.892 4.612 4.526 1.00 23.14 H new ATOM 0 HB3 ARG A 39 -5.602 4.622 2.797 1.00 23.14 H new ATOM 0 HG2 ARG A 39 -7.964 3.919 2.433 1.00 13.22 H new ATOM 0 HG3 ARG A 39 -8.233 4.018 4.162 1.00 13.22 H new ATOM 0 HD2 ARG A 39 -7.495 6.363 4.171 1.00 25.22 H new ATOM 0 HD3 ARG A 39 -7.131 6.276 2.459 1.00 25.22 H new ATOM 0 HE ARG A 39 -9.927 5.775 3.327 1.00 3.22 H new ATOM 0 HH11 ARG A 39 -7.519 7.623 1.523 1.00 11.23 H new ATOM 0 HH12 ARG A 39 -8.704 8.749 0.851 1.00 11.23 H new ATOM 0 HH21 ARG A 39 -11.453 7.282 2.542 1.00 0.32 H new ATOM 0 HH22 ARG A 39 -10.936 8.554 1.430 1.00 0.32 H new