USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=4 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= -0.498 (180deg=-0.498) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 110:sc= -0.942 USER MOD Single : A 25 ASN : amide:sc= -2.51! C(o=-2.5!,f=-9.6!) 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 -3.360 1.889 5.187 1.00 44.40 N ATOM 2 CA CYS A 1 -2.121 2.165 5.910 1.00 51.34 C ATOM 3 C CYS A 1 -1.356 3.193 5.112 1.00 15.50 C ATOM 4 O CYS A 1 -0.227 3.578 5.426 1.00 0.15 O ATOM 5 CB CYS A 1 -1.295 0.890 5.994 1.00 63.14 C ATOM 6 SG CYS A 1 -0.710 0.291 4.362 1.00 10.35 S ATOM 0 H3 CYS A 1 -3.916 1.182 5.709 1.00 44.40 H new ATOM 0 HA CYS A 1 -2.331 2.525 6.917 1.00 51.34 H new ATOM 0 HB2 CYS A 1 -0.433 1.066 6.638 1.00 63.14 H new ATOM 0 HB3 CYS A 1 -1.892 0.110 6.466 1.00 63.14 H new ATOM 11 N GLU A 2 -2.033 3.663 4.120 1.00 11.24 N ATOM 12 CA GLU A 2 -1.487 4.485 3.084 1.00 60.13 C ATOM 13 C GLU A 2 -1.625 5.939 3.448 1.00 32.21 C ATOM 14 O GLU A 2 -2.225 6.277 4.478 1.00 63.20 O ATOM 15 CB GLU A 2 -2.300 4.228 1.841 1.00 11.03 C ATOM 16 CG GLU A 2 -2.509 2.754 1.556 1.00 70.34 C ATOM 17 CD GLU A 2 -3.614 2.506 0.571 1.00 0.25 C ATOM 18 OE1 GLU A 2 -3.404 2.689 -0.632 1.00 54.32 O1- ATOM 19 OE2 GLU A 2 -4.719 2.123 1.008 1.00 73.12 O ATOM 0 H GLU A 2 -3.029 3.478 4.000 1.00 11.24 H new ATOM 0 HA GLU A 2 -0.432 4.255 2.937 1.00 60.13 H new ATOM 0 HB2 GLU A 2 -3.271 4.712 1.944 1.00 11.03 H new ATOM 0 HB3 GLU A 2 -1.802 4.689 0.988 1.00 11.03 H new ATOM 0 HG2 GLU A 2 -1.583 2.327 1.172 1.00 70.34 H new ATOM 0 HG3 GLU A 2 -2.736 2.236 2.488 1.00 70.34 H new ATOM 26 N ALA A 3 -1.103 6.780 2.604 1.00 73.03 N ATOM 27 CA ALA A 3 -1.174 8.177 2.735 1.00 41.12 C ATOM 28 C ALA A 3 -0.874 8.755 1.382 1.00 24.51 C ATOM 29 O ALA A 3 -0.174 8.136 0.573 1.00 63.04 O ATOM 30 CB ALA A 3 -0.195 8.677 3.766 1.00 24.25 C ATOM 0 H ALA A 3 -0.596 6.480 1.772 1.00 73.03 H new ATOM 0 HA ALA A 3 -2.163 8.482 3.076 1.00 41.12 H new ATOM 0 HB1 ALA A 3 -0.273 9.761 3.846 1.00 24.25 H new ATOM 0 HB2 ALA A 3 -0.421 8.225 4.732 1.00 24.25 H new ATOM 0 HB3 ALA A 3 0.818 8.407 3.467 1.00 24.25 H new ATOM 36 N ILE A 4 -1.420 9.876 1.114 1.00 63.55 N ATOM 37 CA ILE A 4 -1.245 10.505 -0.170 1.00 23.52 C ATOM 38 C ILE A 4 -0.183 11.599 -0.079 1.00 24.44 C ATOM 39 O ILE A 4 0.502 11.900 -1.052 1.00 13.42 O ATOM 40 CB ILE A 4 -2.589 11.063 -0.800 1.00 12.24 C ATOM 41 CG1 ILE A 4 -3.702 9.983 -0.909 1.00 1.43 C ATOM 42 CG2 ILE A 4 -2.339 11.642 -2.190 1.00 64.10 C ATOM 43 CD1 ILE A 4 -4.382 9.595 0.398 1.00 70.22 C ATOM 0 H ILE A 4 -2.005 10.399 1.766 1.00 63.55 H new ATOM 0 HA ILE A 4 -0.907 9.726 -0.853 1.00 23.52 H new ATOM 0 HB ILE A 4 -2.934 11.841 -0.119 1.00 12.24 H new ATOM 0 HG12 ILE A 4 -4.464 10.343 -1.600 1.00 1.43 H new ATOM 0 HG13 ILE A 4 -3.269 9.086 -1.351 1.00 1.43 H new ATOM 0 HG21 ILE A 4 -3.276 12.018 -2.601 1.00 64.10 H new ATOM 0 HG22 ILE A 4 -1.620 12.458 -2.120 1.00 64.10 H new ATOM 0 HG23 ILE A 4 -1.943 10.864 -2.842 1.00 64.10 H new ATOM 0 HD11 ILE A 4 -5.140 8.836 0.203 1.00 70.22 H new ATOM 0 HD12 ILE A 4 -3.640 9.197 1.090 1.00 70.22 H new ATOM 0 HD13 ILE A 4 -4.854 10.474 0.838 1.00 70.22 H new ATOM 55 N TYR A 5 0.004 12.139 1.103 1.00 52.40 N ATOM 56 CA TYR A 5 0.983 13.188 1.279 1.00 25.41 C ATOM 57 C TYR A 5 2.326 12.558 1.602 1.00 34.30 C ATOM 58 O TYR A 5 3.366 12.938 1.041 1.00 34.14 O ATOM 59 CB TYR A 5 0.563 14.138 2.408 1.00 51.01 C ATOM 60 CG TYR A 5 1.404 15.399 2.498 1.00 65.44 C ATOM 61 CD1 TYR A 5 2.562 15.446 3.272 1.00 12.02 C ATOM 62 CD2 TYR A 5 1.046 16.539 1.798 1.00 21.32 C ATOM 63 CE1 TYR A 5 3.326 16.590 3.341 1.00 50.21 C ATOM 64 CE2 TYR A 5 1.807 17.684 1.860 1.00 11.45 C ATOM 65 CZ TYR A 5 2.945 17.706 2.633 1.00 50.14 C ATOM 66 OH TYR A 5 3.710 18.846 2.689 1.00 3.31 O ATOM 0 H TYR A 5 -0.502 11.874 1.948 1.00 52.40 H new ATOM 0 HA TYR A 5 1.057 13.768 0.359 1.00 25.41 H new ATOM 0 HB2 TYR A 5 -0.480 14.419 2.264 1.00 51.01 H new ATOM 0 HB3 TYR A 5 0.621 13.606 3.357 1.00 51.01 H new ATOM 0 HD1 TYR A 5 2.865 14.571 3.827 1.00 12.02 H new ATOM 0 HD2 TYR A 5 0.152 16.529 1.192 1.00 21.32 H new ATOM 0 HE1 TYR A 5 4.219 16.611 3.948 1.00 50.21 H new ATOM 0 HE2 TYR A 5 1.512 18.562 1.304 1.00 11.45 H new ATOM 0 HH TYR A 5 3.302 19.541 2.131 1.00 3.31 H new ATOM 76 N ALA A 6 2.302 11.595 2.477 1.00 24.10 N ATOM 77 CA ALA A 6 3.508 10.901 2.874 1.00 51.34 C ATOM 78 C ALA A 6 3.284 9.416 2.861 1.00 75.33 C ATOM 79 O ALA A 6 2.885 8.827 3.865 1.00 60.43 O ATOM 80 CB ALA A 6 3.991 11.367 4.236 1.00 34.41 C ATOM 0 H ALA A 6 1.454 11.265 2.938 1.00 24.10 H new ATOM 0 HA ALA A 6 4.289 11.139 2.152 1.00 51.34 H new ATOM 0 HB1 ALA A 6 4.898 10.826 4.505 1.00 34.41 H new ATOM 0 HB2 ALA A 6 4.202 12.436 4.201 1.00 34.41 H new ATOM 0 HB3 ALA A 6 3.219 11.174 4.981 1.00 34.41 H new ATOM 86 N ALA A 7 3.515 8.818 1.733 1.00 52.30 N ATOM 87 CA ALA A 7 3.265 7.416 1.559 1.00 10.22 C ATOM 88 C ALA A 7 4.395 6.581 2.158 1.00 52.25 C ATOM 89 O ALA A 7 5.578 6.906 1.974 1.00 53.24 O ATOM 90 CB ALA A 7 3.100 7.111 0.084 1.00 42.32 C ATOM 0 H ALA A 7 3.883 9.286 0.905 1.00 52.30 H new ATOM 0 HA ALA A 7 2.346 7.154 2.084 1.00 10.22 H new ATOM 0 HB1 ALA A 7 2.910 6.046 -0.048 1.00 42.32 H new ATOM 0 HB2 ALA A 7 2.261 7.681 -0.314 1.00 42.32 H new ATOM 0 HB3 ALA A 7 4.010 7.386 -0.448 1.00 42.32 H new ATOM 96 N PRO A 8 4.067 5.542 2.941 1.00 60.23 N ATOM 97 CA PRO A 8 5.064 4.612 3.454 1.00 32.41 C ATOM 98 C PRO A 8 5.652 3.812 2.298 1.00 53.04 C ATOM 99 O PRO A 8 4.911 3.183 1.530 1.00 3.30 O ATOM 100 CB PRO A 8 4.264 3.685 4.391 1.00 53.35 C ATOM 101 CG PRO A 8 2.985 4.401 4.642 1.00 33.22 C ATOM 102 CD PRO A 8 2.712 5.194 3.404 1.00 34.31 C ATOM 0 HA PRO A 8 5.892 5.106 3.963 1.00 32.41 H new ATOM 0 HB2 PRO A 8 4.088 2.714 3.929 1.00 53.35 H new ATOM 0 HB3 PRO A 8 4.803 3.503 5.321 1.00 53.35 H new ATOM 0 HG2 PRO A 8 2.176 3.698 4.842 1.00 33.22 H new ATOM 0 HG3 PRO A 8 3.065 5.051 5.513 1.00 33.22 H new ATOM 0 HD2 PRO A 8 2.167 4.612 2.661 1.00 34.31 H new ATOM 0 HD3 PRO A 8 2.115 6.081 3.614 1.00 34.31 H new ATOM 110 N LYS A 9 6.955 3.860 2.136 1.00 53.12 N ATOM 111 CA LYS A 9 7.575 3.157 1.033 1.00 0.05 C ATOM 112 C LYS A 9 7.781 1.693 1.362 1.00 23.14 C ATOM 113 O LYS A 9 7.701 1.291 2.533 1.00 42.54 O ATOM 114 CB LYS A 9 8.872 3.829 0.558 1.00 33.30 C ATOM 115 CG LYS A 9 9.970 3.959 1.590 1.00 51.41 C ATOM 116 CD LYS A 9 11.179 4.629 0.969 1.00 61.12 C ATOM 117 CE LYS A 9 12.305 4.809 1.962 1.00 63.23 C ATOM 118 NZ LYS A 9 13.468 5.484 1.351 1.00 20.04 N1+ ATOM 0 H LYS A 9 7.598 4.369 2.742 1.00 53.12 H new ATOM 0 HA LYS A 9 6.883 3.211 0.193 1.00 0.05 H new ATOM 0 HB2 LYS A 9 9.262 3.263 -0.288 1.00 33.30 H new ATOM 0 HB3 LYS A 9 8.627 4.825 0.190 1.00 33.30 H new ATOM 0 HG2 LYS A 9 9.616 4.542 2.440 1.00 51.41 H new ATOM 0 HG3 LYS A 9 10.243 2.975 1.970 1.00 51.41 H new ATOM 0 HD2 LYS A 9 11.531 4.032 0.128 1.00 61.12 H new ATOM 0 HD3 LYS A 9 10.889 5.601 0.571 1.00 61.12 H new ATOM 0 HE2 LYS A 9 11.951 5.392 2.812 1.00 63.23 H new ATOM 0 HE3 LYS A 9 12.610 3.836 2.347 1.00 63.23 H new ATOM 0 HZ1 LYS A 9 14.220 5.590 2.061 1.00 20.04 H new ATOM 0 HZ2 LYS A 9 13.821 4.915 0.555 1.00 20.04 H new ATOM 0 HZ3 LYS A 9 13.183 6.423 1.006 1.00 20.04 H new ATOM 132 N CYS A 10 8.019 0.909 0.359 1.00 71.11 N ATOM 133 CA CYS A 10 8.173 -0.508 0.519 1.00 31.21 C ATOM 134 C CYS A 10 9.089 -1.056 -0.547 1.00 43.30 C ATOM 135 O CYS A 10 9.296 -0.417 -1.590 1.00 33.04 O ATOM 136 CB CYS A 10 6.805 -1.169 0.372 1.00 21.13 C ATOM 137 SG CYS A 10 5.972 -0.776 -1.211 1.00 13.24 S ATOM 0 H CYS A 10 8.113 1.234 -0.603 1.00 71.11 H new ATOM 0 HA CYS A 10 8.599 -0.714 1.501 1.00 31.21 H new ATOM 0 HB2 CYS A 10 6.921 -2.250 0.454 1.00 21.13 H new ATOM 0 HB3 CYS A 10 6.167 -0.854 1.198 1.00 21.13 H new ATOM 142 N ARG A 11 9.679 -2.197 -0.274 1.00 0.31 N ATOM 143 CA ARG A 11 10.423 -2.941 -1.272 1.00 34.12 C ATOM 144 C ARG A 11 9.730 -4.264 -1.483 1.00 24.33 C ATOM 145 O ARG A 11 9.676 -4.799 -2.591 1.00 54.22 O ATOM 146 CB ARG A 11 11.896 -3.146 -0.880 1.00 41.32 C ATOM 147 CG ARG A 11 12.767 -1.879 -0.894 1.00 0.21 C ATOM 148 CD ARG A 11 12.952 -1.305 -2.310 1.00 65.10 C ATOM 149 NE ARG A 11 11.696 -0.800 -2.891 1.00 65.02 N ATOM 150 CZ ARG A 11 11.311 -0.914 -4.171 1.00 14.11 C ATOM 151 NH1 ARG A 11 12.107 -1.471 -5.073 1.00 62.40 N1+ ATOM 152 NH2 ARG A 11 10.114 -0.470 -4.528 1.00 71.14 N ATOM 0 H ARG A 11 9.658 -2.638 0.645 1.00 0.31 H new ATOM 0 HA ARG A 11 10.440 -2.367 -2.199 1.00 34.12 H new ATOM 0 HB2 ARG A 11 11.931 -3.579 0.120 1.00 41.32 H new ATOM 0 HB3 ARG A 11 12.336 -3.876 -1.559 1.00 41.32 H new ATOM 0 HG2 ARG A 11 12.311 -1.122 -0.256 1.00 0.21 H new ATOM 0 HG3 ARG A 11 13.744 -2.109 -0.468 1.00 0.21 H new ATOM 0 HD2 ARG A 11 13.682 -0.496 -2.277 1.00 65.10 H new ATOM 0 HD3 ARG A 11 13.362 -2.078 -2.960 1.00 65.10 H new ATOM 0 HE ARG A 11 11.057 -0.317 -2.259 1.00 65.02 H new ATOM 0 HH11 ARG A 11 13.025 -1.819 -4.797 1.00 62.40 H new ATOM 0 HH12 ARG A 11 11.801 -1.551 -6.043 1.00 62.40 H new ATOM 0 HH21 ARG A 11 9.498 -0.048 -3.833 1.00 71.14 H new ATOM 0 HH22 ARG A 11 9.809 -0.550 -5.498 1.00 71.14 H new ATOM 166 N ARG A 12 9.168 -4.770 -0.419 1.00 4.01 N ATOM 167 CA ARG A 12 8.400 -5.973 -0.450 1.00 43.12 C ATOM 168 C ARG A 12 7.046 -5.730 0.111 1.00 73.31 C ATOM 169 O ARG A 12 6.835 -4.786 0.870 1.00 75.42 O ATOM 170 CB ARG A 12 9.096 -7.135 0.255 1.00 0.42 C ATOM 171 CG ARG A 12 9.638 -6.836 1.638 1.00 53.43 C ATOM 172 CD ARG A 12 10.292 -8.070 2.240 1.00 41.13 C ATOM 173 NE ARG A 12 11.343 -8.597 1.383 1.00 31.35 N ATOM 174 CZ ARG A 12 11.813 -9.859 1.417 1.00 51.23 C ATOM 175 NH1 ARG A 12 11.251 -10.771 2.214 1.00 21.11 N1+ ATOM 176 NH2 ARG A 12 12.814 -10.206 0.620 1.00 61.45 N ATOM 0 H ARG A 12 9.235 -4.347 0.507 1.00 4.01 H new ATOM 0 HA ARG A 12 8.300 -6.270 -1.494 1.00 43.12 H new ATOM 0 HB2 ARG A 12 8.391 -7.963 0.332 1.00 0.42 H new ATOM 0 HB3 ARG A 12 9.920 -7.475 -0.372 1.00 0.42 H new ATOM 0 HG2 ARG A 12 10.364 -6.025 1.581 1.00 53.43 H new ATOM 0 HG3 ARG A 12 8.829 -6.495 2.285 1.00 53.43 H new ATOM 0 HD2 ARG A 12 10.709 -7.821 3.216 1.00 41.13 H new ATOM 0 HD3 ARG A 12 9.537 -8.839 2.403 1.00 41.13 H new ATOM 0 HE ARG A 12 11.757 -7.960 0.702 1.00 31.35 H new ATOM 0 HH11 ARG A 12 10.459 -10.514 2.804 1.00 21.11 H new ATOM 0 HH12 ARG A 12 11.613 -11.724 2.233 1.00 21.11 H new ATOM 0 HH21 ARG A 12 13.223 -9.519 -0.013 1.00 61.45 H new ATOM 0 HH22 ARG A 12 13.175 -11.160 0.640 1.00 61.45 H new ATOM 190 N ASP A 13 6.138 -6.590 -0.246 1.00 55.34 N ATOM 191 CA ASP A 13 4.761 -6.505 0.143 1.00 64.21 C ATOM 192 C ASP A 13 4.604 -6.584 1.631 1.00 54.23 C ATOM 193 O ASP A 13 3.723 -5.957 2.202 1.00 34.41 O ATOM 194 CB ASP A 13 3.973 -7.607 -0.517 1.00 13.04 C ATOM 195 CG ASP A 13 3.723 -7.379 -1.989 1.00 70.13 C ATOM 196 OD1 ASP A 13 2.951 -6.478 -2.331 1.00 33.43 O ATOM 197 OD2 ASP A 13 4.309 -8.112 -2.835 1.00 15.12 O1- ATOM 0 H ASP A 13 6.342 -7.397 -0.836 1.00 55.34 H new ATOM 0 HA ASP A 13 4.379 -5.537 -0.183 1.00 64.21 H new ATOM 0 HB2 ASP A 13 4.507 -8.549 -0.390 1.00 13.04 H new ATOM 0 HB3 ASP A 13 3.015 -7.712 -0.007 1.00 13.04 H new ATOM 202 N SER A 14 5.494 -7.297 2.258 1.00 2.41 N ATOM 203 CA SER A 14 5.465 -7.466 3.694 1.00 51.20 C ATOM 204 C SER A 14 5.861 -6.199 4.450 1.00 1.24 C ATOM 205 O SER A 14 5.710 -6.114 5.679 1.00 60.12 O ATOM 206 CB SER A 14 6.328 -8.615 4.069 1.00 53.24 C ATOM 207 OG SER A 14 7.543 -8.557 3.377 1.00 2.42 O ATOM 0 H SER A 14 6.263 -7.780 1.794 1.00 2.41 H new ATOM 0 HA SER A 14 4.436 -7.672 3.988 1.00 51.20 H new ATOM 0 HB2 SER A 14 6.513 -8.604 5.143 1.00 53.24 H new ATOM 0 HB3 SER A 14 5.817 -9.551 3.843 1.00 53.24 H new ATOM 0 HG SER A 14 8.265 -8.338 4.002 1.00 2.42 H new ATOM 213 N ASP A 15 6.380 -5.224 3.726 1.00 25.21 N ATOM 214 CA ASP A 15 6.668 -3.896 4.316 1.00 4.32 C ATOM 215 C ASP A 15 5.364 -3.148 4.549 1.00 32.43 C ATOM 216 O ASP A 15 5.326 -2.111 5.232 1.00 42.42 O ATOM 217 CB ASP A 15 7.570 -3.007 3.425 1.00 71.43 C ATOM 218 CG ASP A 15 8.983 -3.498 3.240 1.00 24.30 C ATOM 219 OD1 ASP A 15 9.681 -3.744 4.243 1.00 51.43 O1- ATOM 220 OD2 ASP A 15 9.444 -3.630 2.079 1.00 20.32 O ATOM 0 H ASP A 15 6.615 -5.308 2.737 1.00 25.21 H new ATOM 0 HA ASP A 15 7.201 -4.088 5.247 1.00 4.32 H new ATOM 0 HB2 ASP A 15 7.104 -2.915 2.444 1.00 71.43 H new ATOM 0 HB3 ASP A 15 7.605 -2.007 3.857 1.00 71.43 H new ATOM 225 N CYS A 16 4.305 -3.661 3.967 1.00 73.12 N ATOM 226 CA CYS A 16 3.018 -3.070 4.052 1.00 50.05 C ATOM 227 C CYS A 16 2.099 -3.958 4.900 1.00 15.41 C ATOM 228 O CYS A 16 1.968 -5.155 4.636 1.00 33.40 O ATOM 229 CB CYS A 16 2.494 -2.932 2.644 1.00 4.23 C ATOM 230 SG CYS A 16 3.651 -2.053 1.535 1.00 75.12 S ATOM 0 H CYS A 16 4.329 -4.518 3.414 1.00 73.12 H new ATOM 0 HA CYS A 16 3.061 -2.091 4.529 1.00 50.05 H new ATOM 0 HB2 CYS A 16 2.293 -3.923 2.238 1.00 4.23 H new ATOM 0 HB3 CYS A 16 1.544 -2.398 2.666 1.00 4.23 H new ATOM 235 N PRO A 17 1.459 -3.396 5.933 1.00 55.31 N ATOM 236 CA PRO A 17 0.629 -4.162 6.856 1.00 52.24 C ATOM 237 C PRO A 17 -0.813 -4.363 6.367 1.00 2.42 C ATOM 238 O PRO A 17 -1.254 -3.742 5.387 1.00 11.31 O ATOM 239 CB PRO A 17 0.642 -3.297 8.113 1.00 31.32 C ATOM 240 CG PRO A 17 0.751 -1.894 7.609 1.00 24.42 C ATOM 241 CD PRO A 17 1.475 -1.960 6.281 1.00 3.24 C ATOM 0 HA PRO A 17 1.010 -5.175 6.990 1.00 52.24 H new ATOM 0 HB2 PRO A 17 -0.266 -3.437 8.699 1.00 31.32 H new ATOM 0 HB3 PRO A 17 1.482 -3.551 8.760 1.00 31.32 H new ATOM 0 HG2 PRO A 17 -0.237 -1.449 7.489 1.00 24.42 H new ATOM 0 HG3 PRO A 17 1.298 -1.271 8.317 1.00 24.42 H new ATOM 0 HD2 PRO A 17 0.972 -1.360 5.522 1.00 3.24 H new ATOM 0 HD3 PRO A 17 2.494 -1.581 6.363 1.00 3.24 H new ATOM 249 N GLY A 18 -1.526 -5.238 7.056 1.00 32.43 N ATOM 250 CA GLY A 18 -2.915 -5.500 6.770 1.00 41.24 C ATOM 251 C GLY A 18 -3.165 -5.932 5.349 1.00 73.14 C ATOM 252 O GLY A 18 -2.507 -6.853 4.834 1.00 33.03 O ATOM 0 H GLY A 18 -1.151 -5.785 7.831 1.00 32.43 H new ATOM 0 HA2 GLY A 18 -3.277 -6.275 7.446 1.00 41.24 H new ATOM 0 HA3 GLY A 18 -3.496 -4.601 6.976 1.00 41.24 H new ATOM 256 N ALA A 19 -4.065 -5.225 4.702 1.00 51.13 N ATOM 257 CA ALA A 19 -4.480 -5.528 3.348 1.00 34.31 C ATOM 258 C ALA A 19 -3.730 -4.668 2.347 1.00 2.01 C ATOM 259 O ALA A 19 -4.104 -4.581 1.171 1.00 60.43 O ATOM 260 CB ALA A 19 -5.978 -5.319 3.208 1.00 41.04 C ATOM 0 H ALA A 19 -4.535 -4.414 5.105 1.00 51.13 H new ATOM 0 HA ALA A 19 -4.245 -6.572 3.139 1.00 34.31 H new ATOM 0 HB1 ALA A 19 -6.284 -5.549 2.187 1.00 41.04 H new ATOM 0 HB2 ALA A 19 -6.503 -5.976 3.901 1.00 41.04 H new ATOM 0 HB3 ALA A 19 -6.223 -4.282 3.436 1.00 41.04 H new ATOM 266 N CYS A 20 -2.687 -4.027 2.805 1.00 75.30 N ATOM 267 CA CYS A 20 -1.873 -3.239 1.946 1.00 34.31 C ATOM 268 C CYS A 20 -0.862 -4.143 1.260 1.00 71.12 C ATOM 269 O CYS A 20 -0.487 -5.199 1.797 1.00 21.13 O ATOM 270 CB CYS A 20 -1.120 -2.192 2.744 1.00 4.34 C ATOM 271 SG CYS A 20 -2.127 -1.006 3.698 1.00 72.32 S ATOM 0 H CYS A 20 -2.387 -4.042 3.780 1.00 75.30 H new ATOM 0 HA CYS A 20 -2.509 -2.744 1.213 1.00 34.31 H new ATOM 0 HB2 CYS A 20 -0.454 -2.706 3.436 1.00 4.34 H new ATOM 0 HB3 CYS A 20 -0.491 -1.628 2.056 1.00 4.34 H new ATOM 276 N ILE A 21 -0.463 -3.761 0.091 1.00 71.53 N ATOM 277 CA ILE A 21 0.561 -4.437 -0.655 1.00 12.32 C ATOM 278 C ILE A 21 1.561 -3.399 -1.087 1.00 0.41 C ATOM 279 O ILE A 21 1.327 -2.188 -0.913 1.00 12.10 O ATOM 280 CB ILE A 21 0.020 -5.154 -1.929 1.00 30.43 C ATOM 281 CG1 ILE A 21 -0.672 -4.153 -2.877 1.00 12.34 C ATOM 282 CG2 ILE A 21 -0.907 -6.298 -1.554 1.00 71.22 C ATOM 283 CD1 ILE A 21 -1.093 -4.742 -4.208 1.00 41.21 C ATOM 0 H ILE A 21 -0.848 -2.948 -0.390 1.00 71.53 H new ATOM 0 HA ILE A 21 0.994 -5.205 -0.014 1.00 12.32 H new ATOM 0 HB ILE A 21 0.869 -5.579 -2.465 1.00 30.43 H new ATOM 0 HG12 ILE A 21 -1.552 -3.747 -2.378 1.00 12.34 H new ATOM 0 HG13 ILE A 21 0.004 -3.318 -3.060 1.00 12.34 H new ATOM 0 HG21 ILE A 21 -1.272 -6.783 -2.460 1.00 71.22 H new ATOM 0 HG22 ILE A 21 -0.364 -7.023 -0.948 1.00 71.22 H new ATOM 0 HG23 ILE A 21 -1.752 -5.910 -0.985 1.00 71.22 H new ATOM 0 HD11 ILE A 21 -1.571 -3.971 -4.812 1.00 41.21 H new ATOM 0 HD12 ILE A 21 -0.216 -5.122 -4.732 1.00 41.21 H new ATOM 0 HD13 ILE A 21 -1.796 -5.558 -4.039 1.00 41.21 H new ATOM 295 N CYS A 22 2.632 -3.826 -1.649 1.00 15.14 N ATOM 296 CA CYS A 22 3.610 -2.914 -2.132 1.00 30.24 C ATOM 297 C CYS A 22 3.286 -2.635 -3.586 1.00 25.02 C ATOM 298 O CYS A 22 3.372 -3.531 -4.429 1.00 10.32 O ATOM 299 CB CYS A 22 5.012 -3.508 -1.974 1.00 31.13 C ATOM 300 SG CYS A 22 6.354 -2.370 -2.401 1.00 60.22 S ATOM 0 H CYS A 22 2.858 -4.811 -1.788 1.00 15.14 H new ATOM 0 HA CYS A 22 3.594 -1.984 -1.564 1.00 30.24 H new ATOM 0 HB2 CYS A 22 5.142 -3.834 -0.942 1.00 31.13 H new ATOM 0 HB3 CYS A 22 5.091 -4.396 -2.601 1.00 31.13 H new ATOM 305 N ARG A 23 2.857 -1.428 -3.882 1.00 33.10 N ATOM 306 CA ARG A 23 2.460 -1.085 -5.225 1.00 24.41 C ATOM 307 C ARG A 23 3.698 -0.846 -6.074 1.00 21.01 C ATOM 308 O ARG A 23 4.794 -0.606 -5.535 1.00 64.11 O ATOM 309 CB ARG A 23 1.599 0.159 -5.201 1.00 23.13 C ATOM 310 CG ARG A 23 0.347 0.048 -4.336 1.00 63.01 C ATOM 311 CD ARG A 23 -0.757 -0.781 -4.984 1.00 22.13 C ATOM 312 NE ARG A 23 -1.259 -0.148 -6.209 1.00 71.52 N ATOM 313 CZ ARG A 23 -2.547 -0.046 -6.580 1.00 22.43 C ATOM 314 NH1 ARG A 23 -3.527 -0.519 -5.811 1.00 31.11 N1+ ATOM 315 NH2 ARG A 23 -2.842 0.541 -7.723 1.00 32.23 N ATOM 0 H ARG A 23 2.775 -0.668 -3.207 1.00 33.10 H new ATOM 0 HA ARG A 23 1.884 -1.905 -5.655 1.00 24.41 H new ATOM 0 HB2 ARG A 23 2.200 0.994 -4.842 1.00 23.13 H new ATOM 0 HB3 ARG A 23 1.300 0.398 -6.222 1.00 23.13 H new ATOM 0 HG2 ARG A 23 0.613 -0.398 -3.378 1.00 63.01 H new ATOM 0 HG3 ARG A 23 -0.033 1.048 -4.127 1.00 63.01 H new ATOM 0 HD2 ARG A 23 -0.377 -1.776 -5.217 1.00 22.13 H new ATOM 0 HD3 ARG A 23 -1.577 -0.911 -4.278 1.00 22.13 H new ATOM 0 HE ARG A 23 -0.564 0.253 -6.839 1.00 71.52 H new ATOM 0 HH11 ARG A 23 -3.306 -0.969 -4.922 1.00 31.11 H new ATOM 0 HH12 ARG A 23 -4.498 -0.431 -6.111 1.00 31.11 H new ATOM 0 HH21 ARG A 23 -2.097 0.911 -8.314 1.00 32.23 H new ATOM 0 HH22 ARG A 23 -3.815 0.625 -8.017 1.00 32.23 H new ATOM 329 N GLY A 24 3.516 -0.842 -7.378 1.00 52.35 N ATOM 330 CA GLY A 24 4.625 -0.714 -8.331 1.00 31.11 C ATOM 331 C GLY A 24 5.267 0.666 -8.357 1.00 40.11 C ATOM 332 O GLY A 24 6.188 0.919 -9.130 1.00 1.23 O ATOM 0 H GLY A 24 2.600 -0.927 -7.818 1.00 52.35 H new ATOM 0 HA2 GLY A 24 5.388 -1.453 -8.086 1.00 31.11 H new ATOM 0 HA3 GLY A 24 4.260 -0.952 -9.330 1.00 31.11 H new ATOM 336 N ASN A 25 4.783 1.548 -7.525 1.00 45.45 N ATOM 337 CA ASN A 25 5.344 2.875 -7.401 1.00 13.54 C ATOM 338 C ASN A 25 6.438 2.857 -6.336 1.00 0.35 C ATOM 339 O ASN A 25 7.320 3.727 -6.308 1.00 54.24 O ATOM 340 CB ASN A 25 4.249 3.913 -7.051 1.00 72.40 C ATOM 341 CG ASN A 25 3.621 3.715 -5.678 1.00 74.44 C ATOM 342 OD1 ASN A 25 3.580 2.601 -5.146 1.00 63.42 O ATOM 343 ND2 ASN A 25 3.102 4.767 -5.113 1.00 61.10 N ATOM 0 H ASN A 25 3.988 1.371 -6.911 1.00 45.45 H new ATOM 0 HA ASN A 25 5.776 3.171 -8.357 1.00 13.54 H new ATOM 0 HB2 ASN A 25 4.682 4.912 -7.100 1.00 72.40 H new ATOM 0 HB3 ASN A 25 3.465 3.867 -7.807 1.00 72.40 H new ATOM 0 HD21 ASN A 25 2.645 4.685 -4.205 1.00 61.10 H new ATOM 0 HD22 ASN A 25 3.153 5.673 -5.579 1.00 61.10 H new ATOM 350 N GLY A 26 6.371 1.859 -5.462 1.00 43.52 N ATOM 351 CA GLY A 26 7.363 1.681 -4.435 1.00 63.32 C ATOM 352 C GLY A 26 6.835 2.077 -3.092 1.00 3.41 C ATOM 353 O GLY A 26 7.604 2.277 -2.145 1.00 12.23 O ATOM 0 H GLY A 26 5.628 1.160 -5.454 1.00 43.52 H new ATOM 0 HA2 GLY A 26 7.680 0.638 -4.410 1.00 63.32 H new ATOM 0 HA3 GLY A 26 8.245 2.277 -4.671 1.00 63.32 H new ATOM 357 N TYR A 27 5.534 2.208 -3.009 1.00 42.42 N ATOM 358 CA TYR A 27 4.878 2.642 -1.829 1.00 4.20 C ATOM 359 C TYR A 27 3.712 1.724 -1.488 1.00 65.44 C ATOM 360 O TYR A 27 3.102 1.106 -2.383 1.00 60.02 O ATOM 361 CB TYR A 27 4.403 4.065 -2.037 1.00 41.30 C ATOM 362 CG TYR A 27 5.517 5.100 -2.134 1.00 35.42 C ATOM 363 CD1 TYR A 27 6.019 5.707 -1.001 1.00 24.41 C ATOM 364 CD2 TYR A 27 6.059 5.464 -3.359 1.00 64.41 C ATOM 365 CE1 TYR A 27 7.023 6.643 -1.072 1.00 65.02 C ATOM 366 CE2 TYR A 27 7.068 6.398 -3.442 1.00 44.43 C ATOM 367 CZ TYR A 27 7.546 6.987 -2.293 1.00 71.33 C ATOM 368 OH TYR A 27 8.553 7.918 -2.366 1.00 61.45 O ATOM 0 H TYR A 27 4.900 2.009 -3.783 1.00 42.42 H new ATOM 0 HA TYR A 27 5.573 2.607 -0.990 1.00 4.20 H new ATOM 0 HB2 TYR A 27 3.808 4.105 -2.949 1.00 41.30 H new ATOM 0 HB3 TYR A 27 3.743 4.337 -1.213 1.00 41.30 H new ATOM 0 HD1 TYR A 27 5.614 5.440 -0.036 1.00 24.41 H new ATOM 0 HD2 TYR A 27 5.683 5.007 -4.263 1.00 64.41 H new ATOM 0 HE1 TYR A 27 7.398 7.105 -0.171 1.00 65.02 H new ATOM 0 HE2 TYR A 27 7.482 6.667 -4.403 1.00 44.43 H new ATOM 0 HH TYR A 27 8.812 8.047 -3.302 1.00 61.45 H new ATOM 378 N CYS A 28 3.428 1.617 -0.216 1.00 20.44 N ATOM 379 CA CYS A 28 2.354 0.785 0.286 1.00 41.31 C ATOM 380 C CYS A 28 1.013 1.310 -0.142 1.00 71.45 C ATOM 381 O CYS A 28 0.680 2.466 0.102 1.00 55.20 O ATOM 382 CB CYS A 28 2.423 0.678 1.805 1.00 40.25 C ATOM 383 SG CYS A 28 3.882 -0.225 2.396 1.00 15.05 S ATOM 0 H CYS A 28 3.941 2.111 0.515 1.00 20.44 H new ATOM 0 HA CYS A 28 2.477 -0.211 -0.140 1.00 41.31 H new ATOM 0 HB2 CYS A 28 2.427 1.680 2.233 1.00 40.25 H new ATOM 0 HB3 CYS A 28 1.524 0.180 2.168 1.00 40.25 H new ATOM 388 N GLY A 29 0.265 0.468 -0.786 1.00 73.24 N ATOM 389 CA GLY A 29 -1.026 0.832 -1.257 1.00 2.30 C ATOM 390 C GLY A 29 -1.959 -0.323 -1.146 1.00 45.03 C ATOM 391 O GLY A 29 -1.514 -1.454 -0.950 1.00 3.00 O ATOM 0 H GLY A 29 0.537 -0.492 -0.998 1.00 73.24 H new ATOM 0 HA2 GLY A 29 -1.408 1.674 -0.679 1.00 2.30 H new ATOM 0 HA3 GLY A 29 -0.963 1.160 -2.295 1.00 2.30 H new ATOM 395 N GLU A 30 -3.225 -0.056 -1.230 1.00 64.21 N ATOM 396 CA GLU A 30 -4.235 -1.075 -1.170 1.00 0.44 C ATOM 397 C GLU A 30 -4.089 -2.061 -2.332 1.00 63.12 C ATOM 398 O GLU A 30 -3.565 -1.725 -3.401 1.00 40.22 O ATOM 399 CB GLU A 30 -5.619 -0.434 -1.112 1.00 65.23 C ATOM 400 CG GLU A 30 -6.787 -1.392 -1.012 1.00 1.53 C ATOM 401 CD GLU A 30 -8.074 -0.672 -0.757 1.00 45.11 C ATOM 402 OE1 GLU A 30 -8.564 0.019 -1.647 1.00 2.52 O1- ATOM 403 OE2 GLU A 30 -8.605 -0.769 0.363 1.00 73.41 O ATOM 0 H GLU A 30 -3.595 0.888 -1.344 1.00 64.21 H new ATOM 0 HA GLU A 30 -4.106 -1.656 -0.257 1.00 0.44 H new ATOM 0 HB2 GLU A 30 -5.651 0.239 -0.255 1.00 65.23 H new ATOM 0 HB3 GLU A 30 -5.752 0.179 -2.003 1.00 65.23 H new ATOM 0 HG2 GLU A 30 -6.868 -1.965 -1.936 1.00 1.53 H new ATOM 0 HG3 GLU A 30 -6.604 -2.106 -0.209 1.00 1.53 H new ATOM 410 N ALA A 31 -4.539 -3.262 -2.104 1.00 65.41 N ATOM 411 CA ALA A 31 -4.379 -4.355 -3.050 1.00 21.33 C ATOM 412 C ALA A 31 -5.361 -4.268 -4.207 1.00 22.35 C ATOM 413 O ALA A 31 -5.106 -4.803 -5.296 1.00 41.35 O ATOM 414 CB ALA A 31 -4.517 -5.683 -2.330 1.00 42.43 C ATOM 0 H ALA A 31 -5.034 -3.523 -1.251 1.00 65.41 H new ATOM 0 HA ALA A 31 -3.380 -4.276 -3.479 1.00 21.33 H new ATOM 0 HB1 ALA A 31 -4.396 -6.498 -3.044 1.00 42.43 H new ATOM 0 HB2 ALA A 31 -3.751 -5.760 -1.558 1.00 42.43 H new ATOM 0 HB3 ALA A 31 -5.503 -5.747 -1.870 1.00 42.43 H new ATOM 420 N ILE A 32 -6.451 -3.585 -3.973 1.00 64.55 N ATOM 421 CA ILE A 32 -7.509 -3.438 -4.946 1.00 54.43 C ATOM 422 C ILE A 32 -7.043 -2.472 -6.061 1.00 43.13 C ATOM 423 O ILE A 32 -6.238 -1.562 -5.810 1.00 4.14 O ATOM 424 CB ILE A 32 -8.813 -2.918 -4.247 1.00 2.15 C ATOM 425 CG1 ILE A 32 -9.131 -3.790 -3.016 1.00 65.34 C ATOM 426 CG2 ILE A 32 -10.002 -2.929 -5.202 1.00 73.43 C ATOM 427 CD1 ILE A 32 -10.351 -3.353 -2.229 1.00 63.23 C ATOM 0 H ILE A 32 -6.634 -3.108 -3.090 1.00 64.55 H new ATOM 0 HA ILE A 32 -7.737 -4.404 -5.397 1.00 54.43 H new ATOM 0 HB ILE A 32 -8.637 -1.888 -3.936 1.00 2.15 H new ATOM 0 HG12 ILE A 32 -9.277 -4.819 -3.344 1.00 65.34 H new ATOM 0 HG13 ILE A 32 -8.267 -3.787 -2.352 1.00 65.34 H new ATOM 0 HG21 ILE A 32 -10.888 -2.563 -4.684 1.00 73.43 H new ATOM 0 HG22 ILE A 32 -9.789 -2.286 -6.056 1.00 73.43 H new ATOM 0 HG23 ILE A 32 -10.180 -3.947 -5.550 1.00 73.43 H new ATOM 0 HD11 ILE A 32 -10.497 -4.024 -1.382 1.00 63.23 H new ATOM 0 HD12 ILE A 32 -10.204 -2.336 -1.865 1.00 63.23 H new ATOM 0 HD13 ILE A 32 -11.230 -3.385 -2.873 1.00 63.23 H new ATOM 439 N TYR A 33 -7.527 -2.680 -7.271 1.00 20.12 N ATOM 440 CA TYR A 33 -7.105 -1.908 -8.428 1.00 60.34 C ATOM 441 C TYR A 33 -7.950 -0.649 -8.594 1.00 62.30 C ATOM 442 O TYR A 33 -7.637 0.232 -9.409 1.00 61.34 O ATOM 443 CB TYR A 33 -7.167 -2.768 -9.693 1.00 24.14 C ATOM 444 CG TYR A 33 -6.225 -3.958 -9.692 1.00 11.03 C ATOM 445 CD1 TYR A 33 -4.925 -3.838 -10.162 1.00 15.03 C ATOM 446 CD2 TYR A 33 -6.639 -5.200 -9.229 1.00 25.34 C ATOM 447 CE1 TYR A 33 -4.067 -4.917 -10.171 1.00 71.54 C ATOM 448 CE2 TYR A 33 -5.788 -6.285 -9.233 1.00 42.03 C ATOM 449 CZ TYR A 33 -4.504 -6.139 -9.704 1.00 23.51 C ATOM 450 OH TYR A 33 -3.657 -7.220 -9.715 1.00 30.44 O ATOM 0 H TYR A 33 -8.227 -3.392 -7.481 1.00 20.12 H new ATOM 0 HA TYR A 33 -6.073 -1.596 -8.266 1.00 60.34 H new ATOM 0 HB2 TYR A 33 -8.187 -3.129 -9.822 1.00 24.14 H new ATOM 0 HB3 TYR A 33 -6.939 -2.141 -10.555 1.00 24.14 H new ATOM 0 HD1 TYR A 33 -4.579 -2.882 -10.527 1.00 15.03 H new ATOM 0 HD2 TYR A 33 -7.647 -5.318 -8.859 1.00 25.34 H new ATOM 0 HE1 TYR A 33 -3.059 -4.806 -10.542 1.00 71.54 H new ATOM 0 HE2 TYR A 33 -6.128 -7.243 -8.869 1.00 42.03 H new ATOM 0 HH TYR A 33 -4.121 -8.003 -9.351 1.00 30.44 H new ATOM 460 N ALA A 34 -9.017 -0.580 -7.832 1.00 43.03 N ATOM 461 CA ALA A 34 -9.876 0.590 -7.780 1.00 72.32 C ATOM 462 C ALA A 34 -9.190 1.662 -6.932 1.00 62.22 C ATOM 463 O ALA A 34 -8.055 1.458 -6.497 1.00 54.44 O ATOM 464 CB ALA A 34 -11.224 0.210 -7.174 1.00 41.34 C ATOM 0 H ALA A 34 -9.320 -1.340 -7.223 1.00 43.03 H new ATOM 0 HA ALA A 34 -10.048 0.978 -8.784 1.00 72.32 H new ATOM 0 HB1 ALA A 34 -11.867 1.090 -7.136 1.00 41.34 H new ATOM 0 HB2 ALA A 34 -11.695 -0.558 -7.788 1.00 41.34 H new ATOM 0 HB3 ALA A 34 -11.074 -0.174 -6.165 1.00 41.34 H new ATOM 470 N ALA A 35 -9.843 2.789 -6.711 1.00 15.25 N ATOM 471 CA ALA A 35 -9.268 3.840 -5.882 1.00 1.14 C ATOM 472 C ALA A 35 -9.059 3.317 -4.457 1.00 31.24 C ATOM 473 O ALA A 35 -10.025 2.879 -3.816 1.00 71.31 O ATOM 474 CB ALA A 35 -10.166 5.071 -5.873 1.00 1.55 C ATOM 0 H ALA A 35 -10.766 3.002 -7.090 1.00 15.25 H new ATOM 0 HA ALA A 35 -8.304 4.130 -6.299 1.00 1.14 H new ATOM 0 HB1 ALA A 35 -9.718 5.844 -5.248 1.00 1.55 H new ATOM 0 HB2 ALA A 35 -10.278 5.447 -6.890 1.00 1.55 H new ATOM 0 HB3 ALA A 35 -11.145 4.804 -5.474 1.00 1.55 H new ATOM 480 N PRO A 36 -7.801 3.307 -3.963 1.00 42.05 N ATOM 481 CA PRO A 36 -7.460 2.806 -2.624 1.00 51.14 C ATOM 482 C PRO A 36 -8.240 3.501 -1.514 1.00 54.15 C ATOM 483 O PRO A 36 -8.691 4.652 -1.666 1.00 34.22 O ATOM 484 CB PRO A 36 -5.973 3.127 -2.490 1.00 42.25 C ATOM 485 CG PRO A 36 -5.478 3.172 -3.884 1.00 34.52 C ATOM 486 CD PRO A 36 -6.598 3.756 -4.684 1.00 24.25 C ATOM 0 HA PRO A 36 -7.702 1.748 -2.524 1.00 51.14 H new ATOM 0 HB2 PRO A 36 -5.816 4.079 -1.982 1.00 42.25 H new ATOM 0 HB3 PRO A 36 -5.453 2.366 -1.908 1.00 42.25 H new ATOM 0 HG2 PRO A 36 -4.579 3.783 -3.962 1.00 34.52 H new ATOM 0 HG3 PRO A 36 -5.218 2.175 -4.241 1.00 34.52 H new ATOM 0 HD2 PRO A 36 -6.537 4.843 -4.727 1.00 24.25 H new ATOM 0 HD3 PRO A 36 -6.588 3.396 -5.713 1.00 24.25 H new ATOM 494 N PHE A 37 -8.379 2.821 -0.412 1.00 13.10 N ATOM 495 CA PHE A 37 -9.118 3.323 0.729 1.00 12.31 C ATOM 496 C PHE A 37 -8.200 4.114 1.670 1.00 14.02 C ATOM 497 O PHE A 37 -8.671 4.858 2.532 1.00 4.51 O ATOM 498 CB PHE A 37 -9.767 2.132 1.464 1.00 55.23 C ATOM 499 CG PHE A 37 -10.598 2.486 2.665 1.00 25.10 C ATOM 500 CD1 PHE A 37 -11.805 3.137 2.517 1.00 45.33 C ATOM 501 CD2 PHE A 37 -10.173 2.156 3.941 1.00 40.40 C ATOM 502 CE1 PHE A 37 -12.572 3.461 3.611 1.00 52.31 C ATOM 503 CE2 PHE A 37 -10.937 2.478 5.039 1.00 14.23 C ATOM 504 CZ PHE A 37 -12.137 3.132 4.874 1.00 72.41 C ATOM 0 H PHE A 37 -7.981 1.892 -0.271 1.00 13.10 H new ATOM 0 HA PHE A 37 -9.896 4.005 0.387 1.00 12.31 H new ATOM 0 HB2 PHE A 37 -10.395 1.590 0.757 1.00 55.23 H new ATOM 0 HB3 PHE A 37 -8.978 1.449 1.779 1.00 55.23 H new ATOM 0 HD1 PHE A 37 -12.152 3.396 1.528 1.00 45.33 H new ATOM 0 HD2 PHE A 37 -9.233 1.641 4.075 1.00 40.40 H new ATOM 0 HE1 PHE A 37 -13.514 3.973 3.479 1.00 52.31 H new ATOM 0 HE2 PHE A 37 -10.595 2.218 6.030 1.00 14.23 H new ATOM 0 HZ PHE A 37 -12.737 3.387 5.735 1.00 72.41 H new ATOM 514 N ALA A 38 -6.901 3.979 1.458 1.00 14.34 N ATOM 515 CA ALA A 38 -5.863 4.585 2.289 1.00 53.42 C ATOM 516 C ALA A 38 -5.833 3.902 3.631 1.00 23.30 C ATOM 517 O ALA A 38 -6.077 4.504 4.679 1.00 35.44 O ATOM 518 CB ALA A 38 -5.935 6.117 2.399 1.00 13.30 C ATOM 0 H ALA A 38 -6.525 3.431 0.684 1.00 14.34 H new ATOM 0 HA ALA A 38 -4.913 4.420 1.781 1.00 53.42 H new ATOM 0 HB1 ALA A 38 -5.125 6.475 3.035 1.00 13.30 H new ATOM 0 HB2 ALA A 38 -5.839 6.558 1.407 1.00 13.30 H new ATOM 0 HB3 ALA A 38 -6.892 6.406 2.833 1.00 13.30 H new ATOM 524 N ARG A 39 -5.550 2.621 3.569 1.00 73.13 N ATOM 525 CA ARG A 39 -5.604 1.736 4.719 1.00 33.14 C ATOM 526 C ARG A 39 -4.494 2.025 5.678 1.00 33.24 C ATOM 527 O ARG A 39 -4.701 2.367 6.834 1.00 45.14 O ATOM 528 CB ARG A 39 -5.567 0.284 4.259 1.00 11.44 C ATOM 529 CG ARG A 39 -6.456 0.022 3.058 1.00 62.25 C ATOM 530 CD ARG A 39 -6.590 -1.447 2.758 1.00 62.32 C ATOM 531 NE ARG A 39 -7.372 -2.121 3.788 1.00 3.30 N ATOM 532 CZ ARG A 39 -8.678 -2.400 3.679 1.00 42.14 C ATOM 533 NH1 ARG A 39 -9.354 -2.051 2.577 1.00 22.02 N1+ ATOM 534 NH2 ARG A 39 -9.305 -3.015 4.666 1.00 33.44 N ATOM 0 H ARG A 39 -5.271 2.154 2.706 1.00 73.13 H new ATOM 0 HA ARG A 39 -6.542 1.911 5.247 1.00 33.14 H new ATOM 0 HB2 ARG A 39 -4.541 0.013 4.011 1.00 11.44 H new ATOM 0 HB3 ARG A 39 -5.877 -0.360 5.082 1.00 11.44 H new ATOM 0 HG2 ARG A 39 -7.444 0.445 3.240 1.00 62.25 H new ATOM 0 HG3 ARG A 39 -6.046 0.533 2.187 1.00 62.25 H new ATOM 0 HD2 ARG A 39 -7.067 -1.582 1.787 1.00 62.32 H new ATOM 0 HD3 ARG A 39 -5.601 -1.900 2.692 1.00 62.32 H new ATOM 0 HE ARG A 39 -6.894 -2.398 4.646 1.00 3.30 H new ATOM 0 HH11 ARG A 39 -8.875 -1.570 1.816 1.00 22.02 H new ATOM 0 HH12 ARG A 39 -10.348 -2.266 2.499 1.00 22.02 H new ATOM 0 HH21 ARG A 39 -8.795 -3.277 5.510 1.00 33.44 H new ATOM 0 HH22 ARG A 39 -10.299 -3.228 4.584 1.00 33.44 H new