USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 273 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 Single : A 1 SER N :NH3+ 146:sc= 0.0721 (180deg=-0.0676) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0414 USER MOD Single : A 9 SER OG : rot -140:sc= 0.27 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 154:sc= -0.192 (180deg=-0.735) USER MOD Single : A 15 ASN : amide:sc=-0.00767 K(o=-0.0077,f=-1.4) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.099 X(o=-0.099,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.00963) USER MOD Single : A 25 SER OG : rot 180:sc= -0.147 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0687) USER MOD Single : A 32 LYS NZ :NH3+ 157:sc= -0.0706 (180deg=-0.373) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.886 -1.700 0.491 1.00 40.30 N ATOM 2 CA SER A 1 2.175 -2.379 0.414 1.00 22.23 C ATOM 3 C SER A 1 2.026 -3.762 -0.213 1.00 44.14 C ATOM 4 O SER A 1 2.615 -4.734 0.256 1.00 11.14 O ATOM 5 CB SER A 1 2.794 -2.503 1.808 1.00 12.12 C ATOM 6 OG SER A 1 2.767 -1.261 2.490 1.00 3.41 O ATOM 0 H1 SER A 1 0.855 -1.110 1.347 1.00 40.30 H new ATOM 0 H2 SER A 1 0.760 -1.099 -0.348 1.00 40.30 H new ATOM 0 H3 SER A 1 0.123 -2.406 0.529 1.00 40.30 H new ATOM 0 HA SER A 1 2.834 -1.783 -0.217 1.00 22.23 H new ATOM 0 HB2 SER A 1 2.250 -3.251 2.386 1.00 12.12 H new ATOM 0 HB3 SER A 1 3.823 -2.852 1.723 1.00 12.12 H new ATOM 0 HG SER A 1 3.166 -1.367 3.379 1.00 3.41 H new ATOM 12 N GLU A 2 1.231 -3.838 -1.277 1.00 5.34 N ATOM 13 CA GLU A 2 1.003 -5.102 -1.968 1.00 10.20 C ATOM 14 C GLU A 2 1.761 -5.141 -3.293 1.00 23.23 C ATOM 15 O GLU A 2 1.210 -5.531 -4.323 1.00 11.41 O ATOM 16 CB GLU A 2 -0.493 -5.310 -2.216 1.00 4.43 C ATOM 17 CG GLU A 2 -1.114 -4.249 -3.108 1.00 63.53 C ATOM 18 CD GLU A 2 -2.346 -4.749 -3.838 1.00 51.03 C ATOM 19 OE1 GLU A 2 -2.255 -4.991 -5.060 1.00 43.31 O ATOM 20 OE2 GLU A 2 -3.400 -4.900 -3.186 1.00 33.35 O1- ATOM 0 H GLU A 2 0.736 -3.041 -1.678 1.00 5.34 H new ATOM 0 HA GLU A 2 1.374 -5.907 -1.333 1.00 10.20 H new ATOM 0 HB2 GLU A 2 -0.645 -6.289 -2.670 1.00 4.43 H new ATOM 0 HB3 GLU A 2 -1.014 -5.318 -1.259 1.00 4.43 H new ATOM 0 HG2 GLU A 2 -1.381 -3.382 -2.503 1.00 63.53 H new ATOM 0 HG3 GLU A 2 -0.375 -3.914 -3.836 1.00 63.53 H new ATOM 27 N ASP A 3 3.024 -4.735 -3.257 1.00 63.24 N ATOM 28 CA ASP A 3 3.858 -4.724 -4.454 1.00 45.13 C ATOM 29 C ASP A 3 4.648 -6.023 -4.577 1.00 41.00 C ATOM 30 O ASP A 3 5.705 -6.180 -3.964 1.00 13.30 O ATOM 31 CB ASP A 3 4.815 -3.532 -4.423 1.00 74.34 C ATOM 32 CG ASP A 3 4.124 -2.226 -4.763 1.00 45.05 C ATOM 33 OD1 ASP A 3 3.127 -2.262 -5.514 1.00 21.43 O ATOM 34 OD2 ASP A 3 4.580 -1.168 -4.280 1.00 55.11 O1- ATOM 0 H ASP A 3 3.494 -4.409 -2.412 1.00 63.24 H new ATOM 0 HA ASP A 3 3.205 -4.633 -5.322 1.00 45.13 H new ATOM 0 HB2 ASP A 3 5.263 -3.455 -3.432 1.00 74.34 H new ATOM 0 HB3 ASP A 3 5.628 -3.704 -5.128 1.00 74.34 H new ATOM 39 N CYS A 4 4.128 -6.953 -5.371 1.00 63.21 N ATOM 40 CA CYS A 4 4.784 -8.239 -5.575 1.00 71.44 C ATOM 41 C CYS A 4 5.165 -8.430 -7.040 1.00 30.33 C ATOM 42 O CYS A 4 4.547 -7.851 -7.934 1.00 13.04 O ATOM 43 CB CYS A 4 3.869 -9.378 -5.121 1.00 34.24 C ATOM 44 SG CYS A 4 2.375 -9.584 -6.142 1.00 75.11 S ATOM 0 H CYS A 4 3.254 -6.840 -5.884 1.00 63.21 H new ATOM 0 HA CYS A 4 5.695 -8.253 -4.977 1.00 71.44 H new ATOM 0 HB2 CYS A 4 4.434 -10.310 -5.131 1.00 34.24 H new ATOM 0 HB3 CYS A 4 3.569 -9.199 -4.089 1.00 34.24 H new ATOM 49 N LEU A 5 6.184 -9.246 -7.279 1.00 74.35 N ATOM 50 CA LEU A 5 6.649 -9.516 -8.635 1.00 5.03 C ATOM 51 C LEU A 5 5.756 -10.544 -9.323 1.00 34.41 C ATOM 52 O LEU A 5 4.891 -11.150 -8.692 1.00 14.14 O ATOM 53 CB LEU A 5 8.095 -10.012 -8.612 1.00 35.53 C ATOM 54 CG LEU A 5 9.132 -9.036 -8.056 1.00 44.22 C ATOM 55 CD1 LEU A 5 10.440 -9.755 -7.768 1.00 44.22 C ATOM 56 CD2 LEU A 5 9.355 -7.886 -9.026 1.00 31.32 C ATOM 0 H LEU A 5 6.705 -9.733 -6.550 1.00 74.35 H new ATOM 0 HA LEU A 5 6.601 -8.585 -9.200 1.00 5.03 H new ATOM 0 HB2 LEU A 5 8.134 -10.927 -8.022 1.00 35.53 H new ATOM 0 HB3 LEU A 5 8.383 -10.276 -9.629 1.00 35.53 H new ATOM 0 HG LEU A 5 8.753 -8.626 -7.120 1.00 44.22 H new ATOM 0 HD11 LEU A 5 11.166 -9.045 -7.373 1.00 44.22 H new ATOM 0 HD12 LEU A 5 10.268 -10.544 -7.035 1.00 44.22 H new ATOM 0 HD13 LEU A 5 10.825 -10.193 -8.689 1.00 44.22 H new ATOM 0 HD21 LEU A 5 10.096 -7.201 -8.614 1.00 31.32 H new ATOM 0 HD22 LEU A 5 9.712 -8.277 -9.978 1.00 31.32 H new ATOM 0 HD23 LEU A 5 8.416 -7.354 -9.182 1.00 31.32 H new ATOM 68 N GLY A 6 5.975 -10.738 -10.619 1.00 13.12 N ATOM 69 CA GLY A 6 5.184 -11.695 -11.370 1.00 64.11 C ATOM 70 C GLY A 6 5.829 -13.066 -11.421 1.00 22.12 C ATOM 71 O GLY A 6 6.969 -13.239 -10.993 1.00 4.04 O ATOM 0 H GLY A 6 6.686 -10.249 -11.163 1.00 13.12 H new ATOM 0 HA2 GLY A 6 4.195 -11.778 -10.919 1.00 64.11 H new ATOM 0 HA3 GLY A 6 5.041 -11.326 -12.386 1.00 64.11 H new ATOM 75 N TRP A 7 5.098 -14.043 -11.945 1.00 63.31 N ATOM 76 CA TRP A 7 5.605 -15.407 -12.050 1.00 50.54 C ATOM 77 C TRP A 7 6.815 -15.468 -12.975 1.00 42.31 C ATOM 78 O TRP A 7 7.719 -16.278 -12.777 1.00 4.31 O ATOM 79 CB TRP A 7 4.509 -16.343 -12.560 1.00 22.32 C ATOM 80 CG TRP A 7 4.200 -16.160 -14.015 1.00 33.10 C ATOM 81 CD1 TRP A 7 3.771 -15.016 -14.624 1.00 4.31 C ATOM 82 CD2 TRP A 7 4.297 -17.152 -15.043 1.00 14.21 C ATOM 83 NE1 TRP A 7 3.594 -15.236 -15.968 1.00 3.11 N ATOM 84 CE2 TRP A 7 3.911 -16.539 -16.251 1.00 61.34 C ATOM 85 CE3 TRP A 7 4.673 -18.497 -15.060 1.00 20.31 C ATOM 86 CZ2 TRP A 7 3.890 -17.227 -17.461 1.00 42.14 C ATOM 87 CZ3 TRP A 7 4.651 -19.179 -16.263 1.00 42.23 C ATOM 88 CH2 TRP A 7 4.263 -18.544 -17.449 1.00 34.51 C ATOM 0 H TRP A 7 4.152 -13.916 -12.304 1.00 63.31 H new ATOM 0 HA TRP A 7 5.915 -15.730 -11.056 1.00 50.54 H new ATOM 0 HB2 TRP A 7 4.814 -17.375 -12.388 1.00 22.32 H new ATOM 0 HB3 TRP A 7 3.601 -16.178 -11.980 1.00 22.32 H new ATOM 0 HD1 TRP A 7 3.596 -14.076 -14.122 1.00 4.31 H new ATOM 0 HE1 TRP A 7 3.278 -14.542 -16.646 1.00 3.11 H new ATOM 0 HE3 TRP A 7 4.975 -18.995 -14.151 1.00 20.31 H new ATOM 0 HZ2 TRP A 7 3.590 -16.739 -18.377 1.00 42.14 H new ATOM 0 HZ3 TRP A 7 4.938 -20.220 -16.288 1.00 42.23 H new ATOM 0 HH2 TRP A 7 4.258 -19.104 -18.372 1.00 34.51 H new ATOM 99 N ALA A 8 6.824 -14.605 -13.987 1.00 42.35 N ATOM 100 CA ALA A 8 7.925 -14.560 -14.942 1.00 21.41 C ATOM 101 C ALA A 8 8.906 -13.446 -14.597 1.00 62.40 C ATOM 102 O ALA A 8 9.455 -12.793 -15.484 1.00 64.32 O ATOM 103 CB ALA A 8 7.390 -14.377 -16.355 1.00 43.33 C ATOM 0 H ALA A 8 6.082 -13.929 -14.166 1.00 42.35 H new ATOM 0 HA ALA A 8 8.460 -15.508 -14.888 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.222 -14.345 -17.058 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.734 -15.211 -16.607 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.829 -13.444 -16.414 1.00 43.33 H new ATOM 109 N SER A 9 9.123 -13.234 -13.302 1.00 22.43 N ATOM 110 CA SER A 9 10.035 -12.194 -12.840 1.00 5.15 C ATOM 111 C SER A 9 11.272 -12.807 -12.191 1.00 0.41 C ATOM 112 O SER A 9 11.316 -14.008 -11.924 1.00 24.12 O ATOM 113 CB SER A 9 9.328 -11.270 -11.847 1.00 25.31 C ATOM 114 OG SER A 9 8.306 -10.523 -12.484 1.00 53.42 O ATOM 0 H SER A 9 8.680 -13.769 -12.555 1.00 22.43 H new ATOM 0 HA SER A 9 10.351 -11.611 -13.705 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.900 -11.861 -11.037 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.053 -10.591 -11.398 1.00 25.31 H new ATOM 0 HG SER A 9 8.306 -9.607 -12.137 1.00 53.42 H new ATOM 120 N ARG A 10 12.275 -11.973 -11.938 1.00 50.11 N ATOM 121 CA ARG A 10 13.513 -12.431 -11.321 1.00 34.34 C ATOM 122 C ARG A 10 13.503 -12.164 -9.819 1.00 72.10 C ATOM 123 O ARG A 10 12.739 -11.332 -9.329 1.00 31.13 O ATOM 124 CB ARG A 10 14.716 -11.738 -11.964 1.00 33.42 C ATOM 125 CG ARG A 10 14.769 -10.241 -11.700 1.00 13.14 C ATOM 126 CD ARG A 10 15.568 -9.925 -10.446 1.00 44.41 C ATOM 127 NE ARG A 10 16.196 -8.609 -10.514 1.00 11.22 N ATOM 128 CZ ARG A 10 16.705 -7.982 -9.460 1.00 12.24 C ATOM 129 NH1 ARG A 10 16.660 -8.549 -8.261 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 17.261 -6.785 -9.602 1.00 12.20 N ATOM 0 H ARG A 10 12.254 -10.976 -12.151 1.00 50.11 H new ATOM 0 HA ARG A 10 13.593 -13.506 -11.482 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.631 -12.197 -11.591 1.00 33.42 H new ATOM 0 HB3 ARG A 10 14.690 -11.908 -13.040 1.00 33.42 H new ATOM 0 HG2 ARG A 10 15.217 -9.735 -12.555 1.00 13.14 H new ATOM 0 HG3 ARG A 10 13.756 -9.853 -11.595 1.00 13.14 H new ATOM 0 HD2 ARG A 10 14.911 -9.969 -9.577 1.00 44.41 H new ATOM 0 HD3 ARG A 10 16.335 -10.686 -10.304 1.00 44.41 H new ATOM 0 HE ARG A 10 16.247 -8.146 -11.421 1.00 11.22 H new ATOM 0 HH11 ARG A 10 16.234 -9.469 -8.147 1.00 61.42 H new ATOM 0 HH12 ARG A 10 17.052 -8.065 -7.453 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.298 -6.346 -10.522 1.00 12.20 H new ATOM 0 HH22 ARG A 10 17.652 -6.305 -8.791 1.00 12.20 H new ATOM 144 N CYS A 11 14.356 -12.878 -9.091 1.00 65.31 N ATOM 145 CA CYS A 11 14.445 -12.721 -7.644 1.00 73.31 C ATOM 146 C CYS A 11 15.604 -13.536 -7.078 1.00 31.33 C ATOM 147 O CYS A 11 16.269 -14.275 -7.805 1.00 31.22 O ATOM 148 CB CYS A 11 13.134 -13.149 -6.982 1.00 34.22 C ATOM 149 SG CYS A 11 12.848 -14.949 -6.996 1.00 75.14 S ATOM 0 H CYS A 11 14.995 -13.571 -9.480 1.00 65.31 H new ATOM 0 HA CYS A 11 14.626 -11.668 -7.429 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.129 -12.799 -5.950 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.305 -12.656 -7.490 1.00 34.22 H new ATOM 154 N SER A 12 15.840 -13.396 -5.778 1.00 0.14 N ATOM 155 CA SER A 12 16.921 -14.118 -5.115 1.00 52.12 C ATOM 156 C SER A 12 16.416 -14.817 -3.857 1.00 40.24 C ATOM 157 O SER A 12 15.368 -14.478 -3.306 1.00 64.52 O ATOM 158 CB SER A 12 18.057 -13.159 -4.758 1.00 31.51 C ATOM 159 OG SER A 12 18.987 -13.050 -5.822 1.00 44.41 O ATOM 0 H SER A 12 15.298 -12.790 -5.162 1.00 0.14 H new ATOM 0 HA SER A 12 17.296 -14.875 -5.804 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.648 -12.176 -4.527 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.566 -13.511 -3.861 1.00 31.51 H new ATOM 0 HG SER A 12 19.702 -12.430 -5.569 1.00 44.41 H new ATOM 165 N PRO A 13 17.177 -15.818 -3.392 1.00 24.32 N ATOM 166 CA PRO A 13 16.828 -16.587 -2.194 1.00 60.42 C ATOM 167 C PRO A 13 16.959 -15.764 -0.917 1.00 71.01 C ATOM 168 O PRO A 13 16.396 -16.113 0.120 1.00 74.03 O ATOM 169 CB PRO A 13 17.844 -17.732 -2.198 1.00 4.45 C ATOM 170 CG PRO A 13 19.009 -17.201 -2.960 1.00 53.31 C ATOM 171 CD PRO A 13 18.438 -16.276 -3.999 1.00 1.04 C ATOM 0 HA PRO A 13 15.790 -16.919 -2.212 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.129 -18.012 -1.184 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.434 -18.624 -2.672 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.697 -16.671 -2.301 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.572 -18.010 -3.425 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.109 -15.443 -4.208 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.265 -16.791 -4.944 1.00 1.04 H new ATOM 179 N LYS A 14 17.705 -14.667 -1.001 1.00 72.01 N ATOM 180 CA LYS A 14 17.910 -13.791 0.147 1.00 72.32 C ATOM 181 C LYS A 14 16.821 -12.726 0.219 1.00 63.30 C ATOM 182 O LYS A 14 16.359 -12.369 1.302 1.00 12.54 O ATOM 183 CB LYS A 14 19.286 -13.126 0.068 1.00 14.54 C ATOM 184 CG LYS A 14 19.479 -12.276 -1.176 1.00 61.00 C ATOM 185 CD LYS A 14 20.887 -11.709 -1.250 1.00 45.10 C ATOM 186 CE LYS A 14 20.944 -10.472 -2.134 1.00 32.43 C ATOM 187 NZ LYS A 14 20.098 -9.369 -1.600 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.178 -14.364 -1.852 1.00 72.01 H new ATOM 0 HA LYS A 14 17.859 -14.399 1.050 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.430 -12.502 0.950 1.00 14.54 H new ATOM 0 HB3 LYS A 14 20.055 -13.898 0.094 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.281 -12.877 -2.063 1.00 61.00 H new ATOM 0 HG3 LYS A 14 18.756 -11.460 -1.176 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.232 -11.457 -0.247 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.566 -12.468 -1.640 1.00 45.10 H new ATOM 0 HE2 LYS A 14 21.976 -10.131 -2.215 1.00 32.43 H new ATOM 0 HE3 LYS A 14 20.613 -10.729 -3.140 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 20.472 -8.455 -1.927 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 19.122 -9.485 -1.939 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 20.109 -9.395 -0.560 1.00 64.13 H new ATOM 201 N ASN A 15 16.415 -12.222 -0.942 1.00 73.33 N ATOM 202 CA ASN A 15 15.379 -11.197 -1.010 1.00 14.32 C ATOM 203 C ASN A 15 14.281 -11.598 -1.990 1.00 31.45 C ATOM 204 O ASN A 15 14.156 -11.019 -3.070 1.00 73.52 O ATOM 205 CB ASN A 15 15.986 -9.856 -1.428 1.00 20.35 C ATOM 206 CG ASN A 15 15.125 -8.678 -1.014 1.00 54.24 C ATOM 207 OD1 ASN A 15 14.052 -8.852 -0.435 1.00 4.04 O ATOM 208 ND2 ASN A 15 15.593 -7.471 -1.310 1.00 75.12 N ATOM 0 H ASN A 15 16.787 -12.506 -1.848 1.00 73.33 H new ATOM 0 HA ASN A 15 14.938 -11.095 -0.019 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.976 -9.754 -0.983 1.00 20.35 H new ATOM 0 HB3 ASN A 15 16.120 -9.842 -2.510 1.00 20.35 H new ATOM 0 HD21 ASN A 15 15.058 -6.640 -1.057 1.00 75.12 H new ATOM 0 HD22 ASN A 15 16.487 -7.375 -1.791 1.00 75.12 H new ATOM 215 N ASP A 16 13.487 -12.591 -1.606 1.00 24.31 N ATOM 216 CA ASP A 16 12.397 -13.070 -2.450 1.00 0.44 C ATOM 217 C ASP A 16 11.128 -12.259 -2.208 1.00 51.11 C ATOM 218 O ASP A 16 10.475 -12.401 -1.174 1.00 12.13 O ATOM 219 CB ASP A 16 12.130 -14.552 -2.182 1.00 11.43 C ATOM 220 CG ASP A 16 10.775 -14.997 -2.696 1.00 62.32 C ATOM 221 OD1 ASP A 16 9.964 -15.487 -1.882 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.526 -14.857 -3.912 1.00 42.24 O1- ATOM 0 H ASP A 16 13.577 -13.081 -0.716 1.00 24.31 H new ATOM 0 HA ASP A 16 12.693 -12.946 -3.492 1.00 0.44 H new ATOM 0 HB2 ASP A 16 12.909 -15.150 -2.655 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.189 -14.741 -1.110 1.00 11.43 H new ATOM 227 N LYS A 17 10.783 -11.409 -3.169 1.00 23.35 N ATOM 228 CA LYS A 17 9.592 -10.575 -3.063 1.00 42.15 C ATOM 229 C LYS A 17 8.621 -10.866 -4.202 1.00 51.55 C ATOM 230 O LYS A 17 8.286 -9.980 -4.988 1.00 62.31 O ATOM 231 CB LYS A 17 9.978 -9.095 -3.073 1.00 23.24 C ATOM 232 CG LYS A 17 10.796 -8.688 -4.286 1.00 75.45 C ATOM 233 CD LYS A 17 12.287 -8.834 -4.028 1.00 63.25 C ATOM 234 CE LYS A 17 13.090 -7.796 -4.797 1.00 34.24 C ATOM 235 NZ LYS A 17 13.273 -6.542 -4.013 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.312 -11.280 -4.031 1.00 23.35 H new ATOM 0 HA LYS A 17 9.098 -10.809 -2.120 1.00 42.15 H new ATOM 0 HB2 LYS A 17 9.071 -8.491 -3.038 1.00 23.24 H new ATOM 0 HB3 LYS A 17 10.546 -8.870 -2.170 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.512 -9.302 -5.140 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.571 -7.654 -4.548 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.484 -8.731 -2.961 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.611 -9.834 -4.317 1.00 63.25 H new ATOM 0 HE2 LYS A 17 14.065 -8.209 -5.054 1.00 34.24 H new ATOM 0 HE3 LYS A 17 12.584 -7.567 -5.735 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.825 -5.861 -4.572 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.343 -6.134 -3.789 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 13.779 -6.755 -3.130 1.00 14.50 H new ATOM 249 N CYS A 18 8.169 -12.114 -4.285 1.00 5.25 N ATOM 250 CA CYS A 18 7.235 -12.522 -5.327 1.00 75.04 C ATOM 251 C CYS A 18 5.870 -12.856 -4.733 1.00 70.24 C ATOM 252 O CYS A 18 5.759 -13.193 -3.554 1.00 33.01 O ATOM 253 CB CYS A 18 7.783 -13.732 -6.086 1.00 20.31 C ATOM 254 SG CYS A 18 9.508 -13.543 -6.641 1.00 55.44 S ATOM 0 H CYS A 18 8.435 -12.860 -3.642 1.00 5.25 H new ATOM 0 HA CYS A 18 7.116 -11.690 -6.021 1.00 75.04 H new ATOM 0 HB2 CYS A 18 7.713 -14.611 -5.446 1.00 20.31 H new ATOM 0 HB3 CYS A 18 7.152 -13.919 -6.955 1.00 20.31 H new ATOM 259 N CYS A 19 4.833 -12.761 -5.558 1.00 73.24 N ATOM 260 CA CYS A 19 3.474 -13.052 -5.116 1.00 63.43 C ATOM 261 C CYS A 19 3.405 -14.415 -4.433 1.00 52.23 C ATOM 262 O CYS A 19 4.282 -15.264 -4.595 1.00 22.54 O ATOM 263 CB CYS A 19 2.510 -13.016 -6.304 1.00 61.42 C ATOM 264 SG CYS A 19 1.749 -11.388 -6.594 1.00 33.31 S ATOM 0 H CYS A 19 4.908 -12.485 -6.537 1.00 73.24 H new ATOM 0 HA CYS A 19 3.181 -12.288 -4.396 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.047 -13.320 -7.203 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.721 -13.750 -6.140 1.00 61.42 H new ATOM 269 N PRO A 20 2.338 -14.630 -3.649 1.00 55.32 N ATOM 270 CA PRO A 20 2.128 -15.887 -2.925 1.00 64.03 C ATOM 271 C PRO A 20 1.798 -17.045 -3.860 1.00 53.22 C ATOM 272 O PRO A 20 1.696 -16.867 -5.072 1.00 4.23 O ATOM 273 CB PRO A 20 0.937 -15.577 -2.015 1.00 1.15 C ATOM 274 CG PRO A 20 0.206 -14.480 -2.708 1.00 72.13 C ATOM 275 CD PRO A 20 1.254 -13.662 -3.409 1.00 53.44 C ATOM 0 HA PRO A 20 3.022 -16.203 -2.387 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.302 -16.453 -1.882 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.267 -15.268 -1.023 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.516 -14.881 -3.419 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.352 -13.872 -1.996 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.878 -13.241 -4.341 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.590 -12.827 -2.794 1.00 53.44 H new ATOM 283 N ASN A 21 1.629 -18.232 -3.287 1.00 0.34 N ATOM 284 CA ASN A 21 1.309 -19.421 -4.069 1.00 31.11 C ATOM 285 C ASN A 21 2.405 -19.709 -5.091 1.00 11.01 C ATOM 286 O ASN A 21 2.166 -20.366 -6.104 1.00 61.11 O ATOM 287 CB ASN A 21 -0.033 -19.243 -4.781 1.00 21.30 C ATOM 288 CG ASN A 21 -1.201 -19.715 -3.938 1.00 21.31 C ATOM 289 OD1 ASN A 21 -2.093 -18.935 -3.600 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.201 -20.997 -3.593 1.00 70.15 N ATOM 0 H ASN A 21 1.708 -18.396 -2.283 1.00 0.34 H new ATOM 0 HA ASN A 21 1.240 -20.268 -3.386 1.00 31.11 H new ATOM 0 HB2 ASN A 21 -0.171 -18.191 -5.032 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.019 -19.796 -5.720 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -1.961 -21.372 -3.025 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -0.441 -21.607 -3.896 1.00 70.15 H new ATOM 297 N TYR A 22 3.607 -19.215 -4.817 1.00 51.04 N ATOM 298 CA TYR A 22 4.740 -19.419 -5.713 1.00 1.12 C ATOM 299 C TYR A 22 5.958 -19.921 -4.945 1.00 52.41 C ATOM 300 O TYR A 22 5.893 -20.158 -3.738 1.00 62.51 O ATOM 301 CB TYR A 22 5.082 -18.117 -6.440 1.00 61.10 C ATOM 302 CG TYR A 22 4.099 -17.755 -7.530 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.688 -18.700 -8.463 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.581 -16.470 -7.627 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.791 -18.373 -9.461 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.682 -16.135 -8.621 1.00 21.41 C ATOM 307 CZ TYR A 22 2.290 -17.090 -9.536 1.00 34.11 C ATOM 308 OH TYR A 22 1.396 -16.761 -10.528 1.00 55.13 O ATOM 0 H TYR A 22 3.822 -18.670 -3.982 1.00 51.04 H new ATOM 0 HA TYR A 22 4.460 -20.175 -6.447 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.121 -17.305 -5.714 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.078 -18.204 -6.875 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.076 -19.706 -8.407 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.886 -15.720 -6.913 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.483 -19.118 -10.179 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.288 -15.131 -8.681 1.00 21.41 H new ATOM 0 HH TYR A 22 1.140 -15.819 -10.439 1.00 55.13 H new ATOM 318 N LYS A 23 7.071 -20.082 -5.654 1.00 54.25 N ATOM 319 CA LYS A 23 8.307 -20.555 -5.041 1.00 45.31 C ATOM 320 C LYS A 23 9.523 -20.056 -5.817 1.00 22.33 C ATOM 321 O LYS A 23 9.738 -20.440 -6.967 1.00 40.30 O ATOM 322 CB LYS A 23 8.319 -22.084 -4.982 1.00 73.10 C ATOM 323 CG LYS A 23 9.655 -22.665 -4.554 1.00 15.21 C ATOM 324 CD LYS A 23 10.092 -22.124 -3.204 1.00 24.44 C ATOM 325 CE LYS A 23 10.303 -23.245 -2.196 1.00 3.21 C ATOM 326 NZ LYS A 23 11.460 -24.108 -2.560 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.142 -19.892 -6.654 1.00 54.25 H new ATOM 0 HA LYS A 23 8.356 -20.159 -4.027 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.548 -22.419 -4.288 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.058 -22.479 -5.964 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.581 -23.751 -4.505 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.411 -22.430 -5.303 1.00 15.21 H new ATOM 0 HD2 LYS A 23 11.016 -21.558 -3.319 1.00 24.44 H new ATOM 0 HD3 LYS A 23 9.339 -21.431 -2.827 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.466 -22.818 -1.207 1.00 3.21 H new ATOM 0 HE3 LYS A 23 9.401 -23.854 -2.136 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 11.665 -24.762 -1.777 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 11.231 -24.653 -3.415 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 12.293 -23.513 -2.742 1.00 45.31 H new ATOM 340 N CYS A 24 10.316 -19.202 -5.179 1.00 62.15 N ATOM 341 CA CYS A 24 11.510 -18.652 -5.807 1.00 54.24 C ATOM 342 C CYS A 24 12.489 -19.761 -6.180 1.00 11.13 C ATOM 343 O CYS A 24 12.782 -20.642 -5.371 1.00 75.22 O ATOM 344 CB CYS A 24 12.190 -17.650 -4.870 1.00 41.15 C ATOM 345 SG CYS A 24 13.211 -16.408 -5.726 1.00 25.54 S ATOM 0 H CYS A 24 10.153 -18.876 -4.226 1.00 62.15 H new ATOM 0 HA CYS A 24 11.206 -18.138 -6.719 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.425 -17.137 -4.287 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.816 -18.196 -4.164 1.00 41.15 H new ATOM 350 N SER A 25 12.991 -19.713 -7.409 1.00 32.52 N ATOM 351 CA SER A 25 13.934 -20.715 -7.891 1.00 1.12 C ATOM 352 C SER A 25 15.350 -20.149 -7.942 1.00 34.44 C ATOM 353 O SER A 25 15.648 -19.267 -8.747 1.00 4.33 O ATOM 354 CB SER A 25 13.520 -21.211 -9.277 1.00 12.42 C ATOM 355 OG SER A 25 14.488 -22.098 -9.812 1.00 23.12 O ATOM 0 H SER A 25 12.760 -18.990 -8.090 1.00 32.52 H new ATOM 0 HA SER A 25 13.922 -21.554 -7.195 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.556 -21.716 -9.213 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.391 -20.361 -9.947 1.00 12.42 H new ATOM 0 HG SER A 25 14.199 -22.402 -10.698 1.00 23.12 H new ATOM 361 N SER A 26 16.218 -20.664 -7.076 1.00 52.34 N ATOM 362 CA SER A 26 17.602 -20.207 -7.020 1.00 21.21 C ATOM 363 C SER A 26 18.373 -20.657 -8.256 1.00 34.35 C ATOM 364 O SER A 26 19.476 -20.179 -8.524 1.00 13.44 O ATOM 365 CB SER A 26 18.284 -20.739 -5.758 1.00 74.32 C ATOM 366 OG SER A 26 17.425 -20.646 -4.635 1.00 45.15 O ATOM 0 H SER A 26 15.988 -21.397 -6.405 1.00 52.34 H new ATOM 0 HA SER A 26 17.599 -19.117 -6.992 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.577 -21.778 -5.910 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.197 -20.174 -5.569 1.00 74.32 H new ATOM 0 HG SER A 26 17.884 -20.994 -3.842 1.00 45.15 H new ATOM 372 N LYS A 27 17.785 -21.580 -9.010 1.00 3.33 N ATOM 373 CA LYS A 27 18.413 -22.096 -10.220 1.00 11.51 C ATOM 374 C LYS A 27 18.505 -21.012 -11.289 1.00 70.43 C ATOM 375 O LYS A 27 19.596 -20.671 -11.749 1.00 4.43 O ATOM 376 CB LYS A 27 17.627 -23.294 -10.758 1.00 73.31 C ATOM 377 CG LYS A 27 18.099 -24.628 -10.207 1.00 63.31 C ATOM 378 CD LYS A 27 17.781 -24.763 -8.727 1.00 11.12 C ATOM 379 CE LYS A 27 18.380 -26.034 -8.143 1.00 54.41 C ATOM 380 NZ LYS A 27 19.863 -25.947 -8.029 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.873 -21.986 -8.803 1.00 3.33 H new ATOM 0 HA LYS A 27 19.423 -22.418 -9.966 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.572 -23.164 -10.517 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.706 -23.311 -11.845 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.623 -25.439 -10.758 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.174 -24.726 -10.360 1.00 63.31 H new ATOM 0 HD2 LYS A 27 18.168 -23.897 -8.190 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.700 -24.770 -8.585 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.950 -26.219 -7.158 1.00 54.41 H new ATOM 0 HE3 LYS A 27 18.113 -26.883 -8.772 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 20.217 -26.754 -7.476 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 20.286 -25.966 -8.979 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 20.123 -25.060 -7.552 1.00 44.32 H new ATOM 394 N ASP A 28 17.355 -20.474 -11.680 1.00 70.12 N ATOM 395 CA ASP A 28 17.305 -19.427 -12.693 1.00 12.34 C ATOM 396 C ASP A 28 16.989 -18.075 -12.062 1.00 30.23 C ATOM 397 O ASP A 28 16.690 -17.106 -12.762 1.00 2.20 O ATOM 398 CB ASP A 28 16.259 -19.765 -13.756 1.00 23.31 C ATOM 399 CG ASP A 28 16.881 -20.285 -15.037 1.00 63.22 C ATOM 400 OD1 ASP A 28 16.508 -19.792 -16.121 1.00 23.13 O ATOM 401 OD2 ASP A 28 17.741 -21.188 -14.955 1.00 74.32 O1- ATOM 0 H ASP A 28 16.444 -20.746 -11.310 1.00 70.12 H new ATOM 0 HA ASP A 28 18.285 -19.367 -13.166 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.572 -20.513 -13.360 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.670 -18.875 -13.977 1.00 23.31 H new ATOM 406 N LEU A 29 17.058 -18.016 -10.737 1.00 12.24 N ATOM 407 CA LEU A 29 16.779 -16.781 -10.010 1.00 14.53 C ATOM 408 C LEU A 29 15.439 -16.189 -10.439 1.00 31.13 C ATOM 409 O LEU A 29 15.307 -14.975 -10.592 1.00 63.14 O ATOM 410 CB LEU A 29 17.897 -15.765 -10.243 1.00 14.51 C ATOM 411 CG LEU A 29 19.262 -16.121 -9.655 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.323 -15.142 -10.134 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.199 -16.141 -8.135 1.00 71.40 C ATOM 0 H LEU A 29 17.305 -18.808 -10.144 1.00 12.24 H new ATOM 0 HA LEU A 29 16.728 -17.017 -8.947 1.00 14.53 H new ATOM 0 HB2 LEU A 29 18.013 -15.623 -11.317 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.583 -14.808 -9.827 1.00 14.51 H new ATOM 0 HG LEU A 29 19.536 -17.118 -10.001 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.288 -15.412 -9.705 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.387 -15.178 -11.222 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.056 -14.133 -9.820 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.180 -16.396 -7.734 1.00 71.40 H new ATOM 0 HD22 LEU A 29 18.902 -15.158 -7.770 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.470 -16.883 -7.811 1.00 71.40 H new ATOM 425 N TRP A 30 14.450 -17.054 -10.629 1.00 32.21 N ATOM 426 CA TRP A 30 13.120 -16.616 -11.038 1.00 53.11 C ATOM 427 C TRP A 30 12.042 -17.298 -10.202 1.00 14.33 C ATOM 428 O TRP A 30 12.236 -18.407 -9.705 1.00 3.31 O ATOM 429 CB TRP A 30 12.896 -16.911 -12.521 1.00 44.30 C ATOM 430 CG TRP A 30 12.615 -18.356 -12.803 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.373 -19.428 -12.425 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.498 -18.887 -13.525 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.795 -20.593 -12.869 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.643 -20.288 -13.545 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.389 -18.315 -14.154 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.721 -21.122 -14.170 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.476 -19.145 -14.775 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.644 -20.536 -14.779 1.00 2.33 C ATOM 0 H TRP A 30 14.543 -18.062 -10.507 1.00 32.21 H new ATOM 0 HA TRP A 30 13.053 -15.540 -10.876 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.062 -16.309 -12.882 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.778 -16.603 -13.083 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.292 -19.369 -11.860 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.164 -21.532 -12.720 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.248 -17.244 -14.155 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.851 -22.194 -14.174 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.617 -18.714 -15.267 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.911 -21.157 -15.271 1.00 2.33 H new ATOM 449 N CYS A 31 10.903 -16.628 -10.052 1.00 52.24 N ATOM 450 CA CYS A 31 9.794 -17.169 -9.277 1.00 15.54 C ATOM 451 C CYS A 31 9.105 -18.303 -10.032 1.00 65.10 C ATOM 452 O CYS A 31 8.480 -18.084 -11.070 1.00 65.15 O ATOM 453 CB CYS A 31 8.783 -16.067 -8.957 1.00 31.53 C ATOM 454 SG CYS A 31 9.532 -14.529 -8.332 1.00 20.04 S ATOM 0 H CYS A 31 10.725 -15.709 -10.458 1.00 52.24 H new ATOM 0 HA CYS A 31 10.195 -17.567 -8.345 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.212 -15.840 -9.857 1.00 31.53 H new ATOM 0 HB3 CYS A 31 8.076 -16.441 -8.217 1.00 31.53 H new ATOM 459 N LYS A 32 9.224 -19.516 -9.503 1.00 72.54 N ATOM 460 CA LYS A 32 8.612 -20.685 -10.124 1.00 32.34 C ATOM 461 C LYS A 32 7.199 -20.906 -9.594 1.00 33.23 C ATOM 462 O LYS A 32 6.728 -20.168 -8.727 1.00 31.12 O ATOM 463 CB LYS A 32 9.466 -21.929 -9.865 1.00 55.02 C ATOM 464 CG LYS A 32 10.545 -22.154 -10.909 1.00 75.53 C ATOM 465 CD LYS A 32 11.294 -23.454 -10.667 1.00 62.23 C ATOM 466 CE LYS A 32 10.552 -24.642 -11.259 1.00 11.23 C ATOM 467 NZ LYS A 32 10.525 -24.594 -12.748 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.739 -19.715 -8.645 1.00 72.54 H new ATOM 0 HA LYS A 32 8.554 -20.507 -11.198 1.00 32.34 H new ATOM 0 HB2 LYS A 32 9.934 -21.841 -8.884 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.817 -22.804 -9.831 1.00 55.02 H new ATOM 0 HG2 LYS A 32 10.094 -22.172 -11.901 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.247 -21.320 -10.893 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.289 -23.389 -11.107 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.428 -23.604 -9.596 1.00 62.23 H new ATOM 0 HE2 LYS A 32 11.029 -25.567 -10.934 1.00 11.23 H new ATOM 0 HE3 LYS A 32 9.531 -24.659 -10.878 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.378 -25.553 -13.124 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 9.749 -23.977 -13.061 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.429 -24.219 -13.100 1.00 60.44 H new ATOM 481 N TYR A 33 6.528 -21.924 -10.120 1.00 42.53 N ATOM 482 CA TYR A 33 5.168 -22.241 -9.700 1.00 13.01 C ATOM 483 C TYR A 33 5.173 -23.186 -8.502 1.00 25.31 C ATOM 484 O TYR A 33 6.006 -24.087 -8.410 1.00 63.32 O ATOM 485 CB TYR A 33 4.389 -22.870 -10.857 1.00 71.53 C ATOM 486 CG TYR A 33 5.075 -24.072 -11.466 1.00 65.34 C ATOM 487 CD1 TYR A 33 5.007 -25.319 -10.857 1.00 51.22 C ATOM 488 CD2 TYR A 33 5.792 -23.960 -12.651 1.00 3.42 C ATOM 489 CE1 TYR A 33 5.633 -26.419 -11.410 1.00 54.04 C ATOM 490 CE2 TYR A 33 6.421 -25.055 -13.212 1.00 30.42 C ATOM 491 CZ TYR A 33 6.338 -26.282 -12.588 1.00 65.33 C ATOM 492 OH TYR A 33 6.962 -27.376 -13.143 1.00 74.12 O ATOM 0 H TYR A 33 6.903 -22.544 -10.838 1.00 42.53 H new ATOM 0 HA TYR A 33 4.680 -21.312 -9.404 1.00 13.01 H new ATOM 0 HB2 TYR A 33 3.403 -23.167 -10.501 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.235 -22.119 -11.632 1.00 71.53 H new ATOM 0 HD1 TYR A 33 4.455 -25.430 -9.935 1.00 51.22 H new ATOM 0 HD2 TYR A 33 5.859 -23.000 -13.142 1.00 3.42 H new ATOM 0 HE1 TYR A 33 5.571 -27.381 -10.923 1.00 54.04 H new ATOM 0 HE2 TYR A 33 6.974 -24.951 -14.134 1.00 30.42 H new ATOM 0 HH TYR A 33 7.414 -27.110 -13.971 1.00 74.12 H new ATOM 502 N LYS A 34 4.236 -22.972 -7.584 1.00 22.44 N ATOM 503 CA LYS A 34 4.129 -23.804 -6.391 1.00 71.11 C ATOM 504 C LYS A 34 3.143 -24.946 -6.612 1.00 61.33 C ATOM 505 O LYS A 34 3.240 -25.994 -5.971 1.00 34.10 O ATOM 506 CB LYS A 34 3.688 -22.959 -5.194 1.00 63.35 C ATOM 507 CG LYS A 34 4.295 -23.407 -3.876 1.00 74.42 C ATOM 508 CD LYS A 34 3.432 -22.995 -2.696 1.00 23.11 C ATOM 509 CE LYS A 34 2.124 -23.770 -2.664 1.00 40.44 C ATOM 510 NZ LYS A 34 1.527 -23.796 -1.300 1.00 14.12 N1+ ATOM 0 H LYS A 34 3.540 -22.229 -7.644 1.00 22.44 H new ATOM 0 HA LYS A 34 5.111 -24.230 -6.185 1.00 71.11 H new ATOM 0 HB2 LYS A 34 3.960 -21.919 -5.374 1.00 63.35 H new ATOM 0 HB3 LYS A 34 2.601 -22.995 -5.115 1.00 63.35 H new ATOM 0 HG2 LYS A 34 4.415 -24.490 -3.879 1.00 74.42 H new ATOM 0 HG3 LYS A 34 5.290 -22.976 -3.768 1.00 74.42 H new ATOM 0 HD2 LYS A 34 3.979 -23.163 -1.768 1.00 23.11 H new ATOM 0 HD3 LYS A 34 3.222 -21.927 -2.753 1.00 23.11 H new ATOM 0 HE2 LYS A 34 1.418 -23.319 -3.361 1.00 40.44 H new ATOM 0 HE3 LYS A 34 2.299 -24.791 -3.003 1.00 40.44 H new ATOM 0 HZ1 LYS A 34 0.637 -24.334 -1.321 1.00 14.12 H new ATOM 0 HZ2 LYS A 34 2.190 -24.249 -0.639 1.00 14.12 H new ATOM 0 HZ3 LYS A 34 1.336 -22.823 -0.986 1.00 14.12 H new ATOM 524 N ILE A 35 2.198 -24.739 -7.521 1.00 74.33 N ATOM 525 CA ILE A 35 1.196 -25.753 -7.827 1.00 41.21 C ATOM 526 C ILE A 35 1.808 -26.911 -8.609 1.00 13.22 C ATOM 527 O ILE A 35 2.554 -26.702 -9.565 1.00 64.34 O ATOM 528 CB ILE A 35 0.026 -25.164 -8.637 1.00 4.04 C ATOM 529 CG1 ILE A 35 -0.611 -23.998 -7.878 1.00 51.21 C ATOM 530 CG2 ILE A 35 -1.009 -26.239 -8.932 1.00 50.14 C ATOM 531 CD1 ILE A 35 -0.063 -22.645 -8.276 1.00 21.34 C ATOM 0 H ILE A 35 2.104 -23.878 -8.059 1.00 74.33 H new ATOM 0 HA ILE A 35 0.818 -26.120 -6.873 1.00 41.21 H new ATOM 0 HB ILE A 35 0.412 -24.789 -9.585 1.00 4.04 H new ATOM 0 HG12 ILE A 35 -1.688 -24.009 -8.049 1.00 51.21 H new ATOM 0 HG13 ILE A 35 -0.456 -24.143 -6.809 1.00 51.21 H new ATOM 0 HG21 ILE A 35 -1.829 -25.807 -9.505 1.00 50.14 H new ATOM 0 HG22 ILE A 35 -0.547 -27.041 -9.508 1.00 50.14 H new ATOM 0 HG23 ILE A 35 -1.393 -26.641 -7.995 1.00 50.14 H new ATOM 0 HD11 ILE A 35 -0.560 -21.866 -7.698 1.00 21.34 H new ATOM 0 HD12 ILE A 35 1.009 -22.614 -8.079 1.00 21.34 H new ATOM 0 HD13 ILE A 35 -0.242 -22.478 -9.338 1.00 21.34 H new ATOM 543 N TRP A 36 1.485 -28.131 -8.196 1.00 0.52 N ATOM 544 CA TRP A 36 2.001 -29.323 -8.859 1.00 12.24 C ATOM 545 C TRP A 36 0.963 -29.910 -9.809 1.00 54.20 C ATOM 546 O TRP A 36 1.289 -30.328 -10.921 1.00 54.23 O ATOM 547 CB TRP A 36 2.413 -30.370 -7.823 1.00 60.11 C ATOM 548 CG TRP A 36 1.338 -30.670 -6.822 1.00 60.44 C ATOM 549 CD1 TRP A 36 0.162 -31.326 -7.053 1.00 14.53 C ATOM 550 CD2 TRP A 36 1.339 -30.323 -5.433 1.00 42.44 C ATOM 551 NE1 TRP A 36 -0.567 -31.408 -5.892 1.00 13.11 N ATOM 552 CE2 TRP A 36 0.133 -30.801 -4.883 1.00 53.23 C ATOM 553 CE3 TRP A 36 2.242 -29.657 -4.600 1.00 73.23 C ATOM 554 CZ2 TRP A 36 -0.190 -30.633 -3.540 1.00 12.44 C ATOM 555 CZ3 TRP A 36 1.920 -29.491 -3.266 1.00 34.21 C ATOM 556 CH2 TRP A 36 0.713 -29.976 -2.747 1.00 14.31 C ATOM 0 H TRP A 36 0.869 -28.321 -7.406 1.00 0.52 H new ATOM 0 HA TRP A 36 2.876 -29.035 -9.441 1.00 12.24 H new ATOM 0 HB2 TRP A 36 2.688 -31.291 -8.337 1.00 60.11 H new ATOM 0 HB3 TRP A 36 3.302 -30.021 -7.297 1.00 60.11 H new ATOM 0 HD1 TRP A 36 -0.149 -31.722 -8.009 1.00 14.53 H new ATOM 0 HE1 TRP A 36 -1.482 -31.849 -5.796 1.00 13.11 H new ATOM 0 HE3 TRP A 36 3.175 -29.279 -4.991 1.00 73.23 H new ATOM 0 HZ2 TRP A 36 -1.120 -31.007 -3.137 1.00 12.44 H new ATOM 0 HZ3 TRP A 36 2.611 -28.979 -2.613 1.00 34.21 H new ATOM 0 HH2 TRP A 36 0.490 -29.829 -1.701 1.00 14.31 H new TER 567 TRP A 36