USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 338 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 Set 1.1: A 8 CYS SG : rot 49:sc= -4.49! USER MOD Set 1.2: A 25 CYS SG : rot -159:sc= -4.46! USER MOD Set 1.3: A 31 CYS SG : rot -83:sc= -10.6! USER MOD Set 1.4: A 36 CYS SG : rot 160:sc= -3.16! USER MOD Set 2.1: A 4 CYS SG : rot 173:sc= -3.28! USER MOD Set 2.2: A 17 CYS SG : rot -150:sc= -7.78! USER MOD Single : A 1 ILE N :NH3+ -138:sc= -0.0838 (180deg=-0.589) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -115:sc= -0.229 (180deg=-1.07) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0559 (180deg=-0.36) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 21:sc= 0.527 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -145:sc= -0.542 (180deg=-1.89!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.592 -1.027 -1.711 1.00 32.33 N ATOM 2 CA ILE A 1 1.470 -1.036 -2.870 1.00 31.24 C ATOM 3 C ILE A 1 2.880 -1.348 -2.396 1.00 25.33 C ATOM 4 O ILE A 1 3.633 -0.457 -2.002 1.00 53.22 O ATOM 5 CB ILE A 1 1.445 0.324 -3.626 1.00 61.53 C ATOM 6 CG1 ILE A 1 0.004 0.674 -4.048 1.00 32.41 C ATOM 7 CG2 ILE A 1 2.365 0.277 -4.848 1.00 2.13 C ATOM 8 CD1 ILE A 1 -0.137 2.024 -4.725 1.00 42.41 C ATOM 0 H1 ILE A 1 -0.299 -1.510 -1.946 1.00 32.33 H new ATOM 0 H2 ILE A 1 1.055 -1.520 -0.921 1.00 32.33 H new ATOM 0 H3 ILE A 1 0.391 -0.045 -1.435 1.00 32.33 H new ATOM 0 HA ILE A 1 1.124 -1.795 -3.571 1.00 31.24 H new ATOM 0 HB ILE A 1 1.809 1.101 -2.954 1.00 61.53 H new ATOM 0 HG12 ILE A 1 -0.362 -0.099 -4.724 1.00 32.41 H new ATOM 0 HG13 ILE A 1 -0.636 0.654 -3.166 1.00 32.41 H new ATOM 0 HG21 ILE A 1 2.334 1.237 -5.364 1.00 2.13 H new ATOM 0 HG22 ILE A 1 3.386 0.070 -4.527 1.00 2.13 H new ATOM 0 HG23 ILE A 1 2.031 -0.509 -5.525 1.00 2.13 H new ATOM 0 HD11 ILE A 1 -1.181 2.191 -4.989 1.00 42.41 H new ATOM 0 HD12 ILE A 1 0.196 2.808 -4.045 1.00 42.41 H new ATOM 0 HD13 ILE A 1 0.473 2.044 -5.628 1.00 42.41 H new ATOM 22 N PHE A 2 3.209 -2.613 -2.377 1.00 70.44 N ATOM 23 CA PHE A 2 4.486 -3.072 -1.886 1.00 12.20 C ATOM 24 C PHE A 2 5.348 -3.409 -3.104 1.00 61.21 C ATOM 25 O PHE A 2 5.797 -4.541 -3.288 1.00 4.33 O ATOM 26 CB PHE A 2 4.245 -4.329 -1.019 1.00 52.53 C ATOM 27 CG PHE A 2 5.245 -4.584 0.085 1.00 50.02 C ATOM 28 CD1 PHE A 2 6.464 -5.182 -0.162 1.00 0.23 C ATOM 29 CD2 PHE A 2 4.933 -4.238 1.386 1.00 5.35 C ATOM 30 CE1 PHE A 2 7.350 -5.425 0.880 1.00 64.44 C ATOM 31 CE2 PHE A 2 5.810 -4.479 2.420 1.00 44.12 C ATOM 32 CZ PHE A 2 7.017 -5.073 2.164 1.00 65.13 C ATOM 0 H PHE A 2 2.596 -3.360 -2.703 1.00 70.44 H new ATOM 0 HA PHE A 2 4.989 -2.319 -1.280 1.00 12.20 H new ATOM 0 HB2 PHE A 2 3.254 -4.251 -0.571 1.00 52.53 H new ATOM 0 HB3 PHE A 2 4.231 -5.199 -1.675 1.00 52.53 H new ATOM 0 HD1 PHE A 2 6.730 -5.462 -1.170 1.00 0.23 H new ATOM 0 HD2 PHE A 2 3.983 -3.769 1.596 1.00 5.35 H new ATOM 0 HE1 PHE A 2 8.303 -5.892 0.679 1.00 64.44 H new ATOM 0 HE2 PHE A 2 5.547 -4.200 3.430 1.00 44.12 H new ATOM 0 HZ PHE A 2 7.707 -5.264 2.973 1.00 65.13 H new ATOM 42 N GLU A 3 5.532 -2.434 -3.964 1.00 12.34 N ATOM 43 CA GLU A 3 6.294 -2.640 -5.167 1.00 32.31 C ATOM 44 C GLU A 3 7.631 -1.977 -5.046 1.00 45.44 C ATOM 45 O GLU A 3 7.741 -0.893 -4.461 1.00 60.34 O ATOM 46 CB GLU A 3 5.547 -2.163 -6.403 1.00 4.12 C ATOM 47 CG GLU A 3 4.220 -2.857 -6.601 1.00 34.13 C ATOM 48 CD GLU A 3 3.635 -2.612 -7.958 1.00 31.45 C ATOM 49 OE1 GLU A 3 2.983 -1.577 -8.167 1.00 53.34 O ATOM 50 OE2 GLU A 3 3.795 -3.478 -8.851 1.00 12.43 O ATOM 0 H GLU A 3 5.163 -1.490 -3.850 1.00 12.34 H new ATOM 0 HA GLU A 3 6.446 -3.712 -5.291 1.00 32.31 H new ATOM 0 HB2 GLU A 3 5.380 -1.089 -6.327 1.00 4.12 H new ATOM 0 HB3 GLU A 3 6.170 -2.327 -7.282 1.00 4.12 H new ATOM 0 HG2 GLU A 3 4.350 -3.929 -6.454 1.00 34.13 H new ATOM 0 HG3 GLU A 3 3.519 -2.514 -5.840 1.00 34.13 H new ATOM 57 N CYS A 4 8.635 -2.619 -5.592 1.00 25.42 N ATOM 58 CA CYS A 4 10.006 -2.193 -5.480 1.00 30.43 C ATOM 59 C CYS A 4 10.837 -3.145 -6.362 1.00 52.24 C ATOM 60 O CYS A 4 10.264 -4.054 -6.971 1.00 65.34 O ATOM 61 CB CYS A 4 10.397 -2.259 -3.984 1.00 31.31 C ATOM 62 SG CYS A 4 12.054 -1.732 -3.525 1.00 15.11 S ATOM 0 H CYS A 4 8.517 -3.472 -6.139 1.00 25.42 H new ATOM 0 HA CYS A 4 10.177 -1.171 -5.818 1.00 30.43 H new ATOM 0 HB2 CYS A 4 9.686 -1.651 -3.425 1.00 31.31 H new ATOM 0 HB3 CYS A 4 10.269 -3.288 -3.650 1.00 31.31 H new ATOM 0 HG CYS A 4 12.157 -1.703 -2.229 1.00 15.11 H new ATOM 68 N VAL A 5 12.138 -2.998 -6.407 1.00 11.12 N ATOM 69 CA VAL A 5 12.964 -3.827 -7.292 1.00 60.20 C ATOM 70 C VAL A 5 13.914 -4.579 -6.436 1.00 40.33 C ATOM 71 O VAL A 5 14.922 -4.025 -6.025 1.00 0.44 O ATOM 72 CB VAL A 5 13.818 -3.002 -8.284 1.00 20.11 C ATOM 73 CG1 VAL A 5 14.385 -3.892 -9.377 1.00 4.01 C ATOM 74 CG2 VAL A 5 13.060 -1.840 -8.859 1.00 12.44 C ATOM 0 H VAL A 5 12.658 -2.320 -5.850 1.00 11.12 H new ATOM 0 HA VAL A 5 12.290 -4.460 -7.869 1.00 60.20 H new ATOM 0 HB VAL A 5 14.651 -2.581 -7.722 1.00 20.11 H new ATOM 0 HG11 VAL A 5 14.982 -3.291 -10.063 1.00 4.01 H new ATOM 0 HG12 VAL A 5 15.013 -4.663 -8.930 1.00 4.01 H new ATOM 0 HG13 VAL A 5 13.568 -4.362 -9.924 1.00 4.01 H new ATOM 0 HG21 VAL A 5 13.702 -1.292 -9.549 1.00 12.44 H new ATOM 0 HG22 VAL A 5 12.183 -2.206 -9.392 1.00 12.44 H new ATOM 0 HG23 VAL A 5 12.744 -1.177 -8.053 1.00 12.44 H new ATOM 84 N PHE A 6 13.659 -5.841 -6.210 1.00 42.23 N ATOM 85 CA PHE A 6 14.401 -6.547 -5.221 1.00 73.51 C ATOM 86 C PHE A 6 15.608 -7.198 -5.800 1.00 74.03 C ATOM 87 O PHE A 6 15.714 -8.423 -5.890 1.00 60.44 O ATOM 88 CB PHE A 6 13.565 -7.538 -4.441 1.00 43.14 C ATOM 89 CG PHE A 6 14.125 -7.844 -3.069 1.00 20.32 C ATOM 90 CD1 PHE A 6 15.073 -8.837 -2.880 1.00 24.24 C ATOM 91 CD2 PHE A 6 13.681 -7.131 -1.965 1.00 71.34 C ATOM 92 CE1 PHE A 6 15.562 -9.109 -1.624 1.00 42.40 C ATOM 93 CE2 PHE A 6 14.159 -7.399 -0.703 1.00 11.25 C ATOM 94 CZ PHE A 6 15.102 -8.391 -0.533 1.00 73.00 C ATOM 0 H PHE A 6 12.949 -6.389 -6.696 1.00 42.23 H new ATOM 0 HA PHE A 6 14.732 -5.795 -4.505 1.00 73.51 H new ATOM 0 HB2 PHE A 6 12.554 -7.145 -4.334 1.00 43.14 H new ATOM 0 HB3 PHE A 6 13.488 -8.465 -5.009 1.00 43.14 H new ATOM 0 HD1 PHE A 6 15.431 -9.403 -3.727 1.00 24.24 H new ATOM 0 HD2 PHE A 6 12.946 -6.351 -2.099 1.00 71.34 H new ATOM 0 HE1 PHE A 6 16.304 -9.882 -1.489 1.00 42.40 H new ATOM 0 HE2 PHE A 6 13.799 -6.838 0.147 1.00 11.25 H new ATOM 0 HZ PHE A 6 15.483 -8.608 0.454 1.00 73.00 H new ATOM 104 N SER A 7 16.470 -6.385 -6.277 1.00 21.12 N ATOM 105 CA SER A 7 17.759 -6.842 -6.699 1.00 4.22 C ATOM 106 C SER A 7 18.710 -6.806 -5.489 1.00 13.23 C ATOM 107 O SER A 7 19.847 -7.230 -5.548 1.00 64.40 O ATOM 108 CB SER A 7 18.245 -5.970 -7.838 1.00 3.23 C ATOM 109 OG SER A 7 17.266 -5.908 -8.860 1.00 41.50 O ATOM 0 H SER A 7 16.314 -5.383 -6.391 1.00 21.12 H new ATOM 0 HA SER A 7 17.717 -7.867 -7.066 1.00 4.22 H new ATOM 0 HB2 SER A 7 18.461 -4.967 -7.471 1.00 3.23 H new ATOM 0 HB3 SER A 7 19.176 -6.370 -8.240 1.00 3.23 H new ATOM 0 HG SER A 7 17.591 -5.340 -9.590 1.00 41.50 H new ATOM 115 N CYS A 8 18.181 -6.262 -4.407 1.00 1.11 N ATOM 116 CA CYS A 8 18.818 -6.100 -3.083 1.00 54.14 C ATOM 117 C CYS A 8 20.083 -5.223 -3.116 1.00 73.24 C ATOM 118 O CYS A 8 20.787 -5.039 -2.113 1.00 54.14 O ATOM 119 CB CYS A 8 18.995 -7.441 -2.339 1.00 24.11 C ATOM 120 SG CYS A 8 19.268 -7.273 -0.549 1.00 32.51 S ATOM 0 H CYS A 8 17.231 -5.892 -4.416 1.00 1.11 H new ATOM 0 HA CYS A 8 18.114 -5.531 -2.477 1.00 54.14 H new ATOM 0 HB2 CYS A 8 18.109 -8.054 -2.504 1.00 24.11 H new ATOM 0 HB3 CYS A 8 19.839 -7.976 -2.775 1.00 24.11 H new ATOM 0 HG CYS A 8 18.377 -6.470 -0.048 1.00 32.51 H new ATOM 126 N ASP A 9 20.322 -4.657 -4.273 1.00 72.33 N ATOM 127 CA ASP A 9 21.330 -3.669 -4.498 1.00 0.01 C ATOM 128 C ASP A 9 20.905 -2.475 -3.766 1.00 25.15 C ATOM 129 O ASP A 9 19.753 -2.173 -3.765 1.00 12.40 O ATOM 130 CB ASP A 9 21.362 -3.281 -5.955 1.00 21.34 C ATOM 131 CG ASP A 9 21.864 -4.360 -6.880 1.00 65.13 C ATOM 132 OD1 ASP A 9 23.085 -4.572 -6.955 1.00 11.22 O ATOM 133 OD2 ASP A 9 21.060 -4.994 -7.566 1.00 51.25 O ATOM 0 H ASP A 9 19.793 -4.887 -5.115 1.00 72.33 H new ATOM 0 HA ASP A 9 22.303 -4.050 -4.190 1.00 0.01 H new ATOM 0 HB2 ASP A 9 20.357 -2.995 -6.264 1.00 21.34 H new ATOM 0 HB3 ASP A 9 21.993 -2.400 -6.069 1.00 21.34 H new ATOM 138 N ILE A 10 21.792 -1.774 -3.226 1.00 4.02 N ATOM 139 CA ILE A 10 21.445 -0.619 -2.440 1.00 45.04 C ATOM 140 C ILE A 10 21.026 0.587 -3.347 1.00 62.24 C ATOM 141 O ILE A 10 20.441 1.570 -2.887 1.00 52.12 O ATOM 142 CB ILE A 10 22.585 -0.292 -1.445 1.00 24.31 C ATOM 143 CG1 ILE A 10 22.301 0.979 -0.643 1.00 12.34 C ATOM 144 CG2 ILE A 10 23.910 -0.238 -2.167 1.00 31.41 C ATOM 145 CD1 ILE A 10 23.299 1.264 0.446 1.00 53.52 C ATOM 0 H ILE A 10 22.793 -1.958 -3.297 1.00 4.02 H new ATOM 0 HA ILE A 10 20.562 -0.841 -1.840 1.00 45.04 H new ATOM 0 HB ILE A 10 22.640 -1.097 -0.712 1.00 24.31 H new ATOM 0 HG12 ILE A 10 22.276 1.827 -1.327 1.00 12.34 H new ATOM 0 HG13 ILE A 10 21.309 0.899 -0.198 1.00 12.34 H new ATOM 0 HG21 ILE A 10 24.703 -0.007 -1.456 1.00 31.41 H new ATOM 0 HG22 ILE A 10 24.110 -1.203 -2.633 1.00 31.41 H new ATOM 0 HG23 ILE A 10 23.875 0.535 -2.935 1.00 31.41 H new ATOM 0 HD11 ILE A 10 23.021 2.182 0.963 1.00 53.52 H new ATOM 0 HD12 ILE A 10 23.309 0.437 1.156 1.00 53.52 H new ATOM 0 HD13 ILE A 10 24.291 1.380 0.009 1.00 53.52 H new ATOM 157 N LYS A 11 21.303 0.482 -4.637 1.00 24.50 N ATOM 158 CA LYS A 11 20.853 1.491 -5.590 1.00 52.13 C ATOM 159 C LYS A 11 19.449 1.124 -6.133 1.00 41.34 C ATOM 160 O LYS A 11 18.687 1.984 -6.572 1.00 2.45 O ATOM 161 CB LYS A 11 21.868 1.627 -6.748 1.00 4.24 C ATOM 162 CG LYS A 11 21.537 2.710 -7.782 1.00 24.44 C ATOM 163 CD LYS A 11 21.479 4.093 -7.145 1.00 2.51 C ATOM 164 CE LYS A 11 21.159 5.176 -8.165 1.00 74.00 C ATOM 165 NZ LYS A 11 21.105 6.518 -7.542 1.00 11.14 N ATOM 0 H LYS A 11 21.834 -0.286 -5.049 1.00 24.50 H new ATOM 0 HA LYS A 11 20.786 2.452 -5.080 1.00 52.13 H new ATOM 0 HB2 LYS A 11 22.850 1.838 -6.326 1.00 4.24 H new ATOM 0 HB3 LYS A 11 21.941 0.668 -7.261 1.00 4.24 H new ATOM 0 HG2 LYS A 11 22.289 2.703 -8.571 1.00 24.44 H new ATOM 0 HG3 LYS A 11 20.580 2.485 -8.252 1.00 24.44 H new ATOM 0 HD2 LYS A 11 20.723 4.099 -6.360 1.00 2.51 H new ATOM 0 HD3 LYS A 11 22.435 4.314 -6.669 1.00 2.51 H new ATOM 0 HE2 LYS A 11 21.914 5.170 -8.951 1.00 74.00 H new ATOM 0 HE3 LYS A 11 20.203 4.957 -8.640 1.00 74.00 H new ATOM 0 HZ1 LYS A 11 20.885 7.229 -8.268 1.00 11.14 H new ATOM 0 HZ2 LYS A 11 20.367 6.531 -6.809 1.00 11.14 H new ATOM 0 HZ3 LYS A 11 22.025 6.738 -7.110 1.00 11.14 H new ATOM 179 N LYS A 12 19.115 -0.146 -6.069 1.00 73.40 N ATOM 180 CA LYS A 12 17.832 -0.647 -6.596 1.00 1.20 C ATOM 181 C LYS A 12 16.859 -0.799 -5.443 1.00 61.54 C ATOM 182 O LYS A 12 15.734 -0.281 -5.456 1.00 41.44 O ATOM 183 CB LYS A 12 18.044 -2.027 -7.238 1.00 32.34 C ATOM 184 CG LYS A 12 19.095 -2.068 -8.349 1.00 45.43 C ATOM 185 CD LYS A 12 18.648 -1.357 -9.622 1.00 51.14 C ATOM 186 CE LYS A 12 17.466 -2.073 -10.261 1.00 23.02 C ATOM 187 NZ LYS A 12 17.069 -1.468 -11.544 1.00 14.42 N ATOM 0 H LYS A 12 19.708 -0.867 -5.657 1.00 73.40 H new ATOM 0 HA LYS A 12 17.444 0.051 -7.338 1.00 1.20 H new ATOM 0 HB2 LYS A 12 18.332 -2.733 -6.459 1.00 32.34 H new ATOM 0 HB3 LYS A 12 17.093 -2.372 -7.645 1.00 32.34 H new ATOM 0 HG2 LYS A 12 20.015 -1.609 -7.988 1.00 45.43 H new ATOM 0 HG3 LYS A 12 19.328 -3.107 -8.583 1.00 45.43 H new ATOM 0 HD2 LYS A 12 18.372 -0.328 -9.390 1.00 51.14 H new ATOM 0 HD3 LYS A 12 19.477 -1.314 -10.329 1.00 51.14 H new ATOM 0 HE2 LYS A 12 17.722 -3.120 -10.420 1.00 23.02 H new ATOM 0 HE3 LYS A 12 16.619 -2.053 -9.575 1.00 23.02 H new ATOM 0 HZ1 LYS A 12 16.261 -1.990 -11.939 1.00 14.42 H new ATOM 0 HZ2 LYS A 12 16.798 -0.476 -11.391 1.00 14.42 H new ATOM 0 HZ3 LYS A 12 17.867 -1.510 -12.209 1.00 14.42 H new ATOM 201 N GLU A 13 17.331 -1.504 -4.471 1.00 51.42 N ATOM 202 CA GLU A 13 16.678 -1.801 -3.250 1.00 14.15 C ATOM 203 C GLU A 13 17.332 -0.993 -2.140 1.00 70.33 C ATOM 204 O GLU A 13 18.034 -0.021 -2.415 1.00 71.43 O ATOM 205 CB GLU A 13 16.873 -3.272 -2.962 1.00 71.12 C ATOM 206 CG GLU A 13 15.670 -4.124 -3.202 1.00 53.34 C ATOM 207 CD GLU A 13 14.575 -3.819 -2.283 1.00 44.44 C ATOM 208 OE1 GLU A 13 14.847 -3.312 -1.166 1.00 11.34 O ATOM 209 OE2 GLU A 13 13.429 -4.091 -2.662 1.00 4.22 O ATOM 0 H GLU A 13 18.261 -1.920 -4.519 1.00 51.42 H new ATOM 0 HA GLU A 13 15.617 -1.560 -3.311 1.00 14.15 H new ATOM 0 HB2 GLU A 13 17.692 -3.643 -3.579 1.00 71.12 H new ATOM 0 HB3 GLU A 13 17.180 -3.386 -1.922 1.00 71.12 H new ATOM 0 HG2 GLU A 13 15.329 -3.984 -4.228 1.00 53.34 H new ATOM 0 HG3 GLU A 13 15.946 -5.173 -3.098 1.00 53.34 H new ATOM 216 N GLY A 14 17.100 -1.370 -0.917 1.00 1.05 N ATOM 217 CA GLY A 14 17.771 -0.709 0.183 1.00 75.32 C ATOM 218 C GLY A 14 16.785 -0.035 1.062 1.00 64.03 C ATOM 219 O GLY A 14 16.907 1.163 1.363 1.00 23.10 O ATOM 0 H GLY A 14 16.462 -2.120 -0.650 1.00 1.05 H new ATOM 0 HA2 GLY A 14 18.342 -1.437 0.759 1.00 75.32 H new ATOM 0 HA3 GLY A 14 18.482 0.021 -0.203 1.00 75.32 H new ATOM 223 N LYS A 15 15.855 -0.822 1.527 1.00 64.12 N ATOM 224 CA LYS A 15 14.663 -0.371 2.229 1.00 40.10 C ATOM 225 C LYS A 15 13.790 -1.610 2.472 1.00 42.23 C ATOM 226 O LYS A 15 14.145 -2.687 1.983 1.00 35.50 O ATOM 227 CB LYS A 15 13.912 0.698 1.370 1.00 54.41 C ATOM 228 CG LYS A 15 13.548 0.244 -0.039 1.00 23.51 C ATOM 229 CD LYS A 15 12.896 1.353 -0.868 1.00 24.22 C ATOM 230 CE LYS A 15 13.844 2.527 -1.104 1.00 62.11 C ATOM 231 NZ LYS A 15 13.265 3.541 -2.019 1.00 54.54 N ATOM 0 H LYS A 15 15.899 -1.836 1.429 1.00 64.12 H new ATOM 0 HA LYS A 15 14.913 0.101 3.179 1.00 40.10 H new ATOM 0 HB2 LYS A 15 12.999 0.986 1.891 1.00 54.41 H new ATOM 0 HB3 LYS A 15 14.534 1.590 1.300 1.00 54.41 H new ATOM 0 HG2 LYS A 15 14.447 -0.103 -0.548 1.00 23.51 H new ATOM 0 HG3 LYS A 15 12.868 -0.606 0.022 1.00 23.51 H new ATOM 0 HD2 LYS A 15 12.576 0.947 -1.828 1.00 24.22 H new ATOM 0 HD3 LYS A 15 12.001 1.708 -0.358 1.00 24.22 H new ATOM 0 HE2 LYS A 15 14.083 2.996 -0.150 1.00 62.11 H new ATOM 0 HE3 LYS A 15 14.781 2.157 -1.521 1.00 62.11 H new ATOM 0 HZ1 LYS A 15 13.943 4.318 -2.150 1.00 54.54 H new ATOM 0 HZ2 LYS A 15 13.061 3.102 -2.939 1.00 54.54 H new ATOM 0 HZ3 LYS A 15 12.385 3.915 -1.611 1.00 54.54 H new ATOM 245 N PRO A 16 12.692 -1.522 3.265 1.00 4.32 N ATOM 246 CA PRO A 16 11.811 -2.669 3.499 1.00 10.02 C ATOM 247 C PRO A 16 10.932 -2.972 2.309 1.00 63.22 C ATOM 248 O PRO A 16 9.881 -2.339 2.112 1.00 34.21 O ATOM 249 CB PRO A 16 10.945 -2.258 4.697 1.00 74.24 C ATOM 250 CG PRO A 16 11.466 -0.925 5.153 1.00 15.24 C ATOM 251 CD PRO A 16 12.225 -0.337 3.999 1.00 51.45 C ATOM 0 HA PRO A 16 12.392 -3.574 3.677 1.00 10.02 H new ATOM 0 HB2 PRO A 16 9.895 -2.189 4.413 1.00 74.24 H new ATOM 0 HB3 PRO A 16 11.011 -2.996 5.496 1.00 74.24 H new ATOM 0 HG2 PRO A 16 10.646 -0.271 5.450 1.00 15.24 H new ATOM 0 HG3 PRO A 16 12.113 -1.040 6.023 1.00 15.24 H new ATOM 0 HD2 PRO A 16 11.589 0.296 3.380 1.00 51.45 H new ATOM 0 HD3 PRO A 16 13.057 0.281 4.337 1.00 51.45 H new ATOM 259 N CYS A 17 11.354 -3.908 1.514 1.00 43.01 N ATOM 260 CA CYS A 17 10.627 -4.260 0.348 1.00 11.41 C ATOM 261 C CYS A 17 10.428 -5.790 0.223 1.00 75.22 C ATOM 262 O CYS A 17 10.336 -6.507 1.255 1.00 52.13 O ATOM 263 CB CYS A 17 11.227 -3.597 -0.893 1.00 25.43 C ATOM 264 SG CYS A 17 11.078 -1.799 -0.912 1.00 73.20 S ATOM 0 H CYS A 17 12.210 -4.443 1.661 1.00 43.01 H new ATOM 0 HA CYS A 17 9.617 -3.861 0.439 1.00 11.41 H new ATOM 0 HB2 CYS A 17 12.282 -3.864 -0.961 1.00 25.43 H new ATOM 0 HB3 CYS A 17 10.738 -4.001 -1.780 1.00 25.43 H new ATOM 0 HG CYS A 17 10.992 -1.384 -2.141 1.00 73.20 H new ATOM 270 N LYS A 18 10.337 -6.295 -1.003 1.00 31.51 N ATOM 271 CA LYS A 18 9.814 -7.639 -1.230 1.00 42.12 C ATOM 272 C LYS A 18 10.739 -8.594 -1.982 1.00 62.02 C ATOM 273 O LYS A 18 10.850 -8.543 -3.207 1.00 52.32 O ATOM 274 CB LYS A 18 8.418 -7.576 -1.854 1.00 4.11 C ATOM 275 CG LYS A 18 8.250 -6.997 -3.270 1.00 54.44 C ATOM 276 CD LYS A 18 8.933 -5.629 -3.557 1.00 32.32 C ATOM 277 CE LYS A 18 10.345 -5.819 -4.155 1.00 73.42 C ATOM 278 NZ LYS A 18 10.276 -6.560 -5.433 1.00 54.13 N ATOM 0 H LYS A 18 10.616 -5.799 -1.849 1.00 31.51 H new ATOM 0 HA LYS A 18 9.745 -8.087 -0.239 1.00 42.12 H new ATOM 0 HB2 LYS A 18 8.019 -8.590 -1.866 1.00 4.11 H new ATOM 0 HB3 LYS A 18 7.786 -6.992 -1.185 1.00 4.11 H new ATOM 0 HG2 LYS A 18 8.637 -7.725 -3.982 1.00 54.44 H new ATOM 0 HG3 LYS A 18 7.184 -6.892 -3.469 1.00 54.44 H new ATOM 0 HD2 LYS A 18 8.318 -5.051 -4.247 1.00 32.32 H new ATOM 0 HD3 LYS A 18 9.002 -5.054 -2.634 1.00 32.32 H new ATOM 0 HE2 LYS A 18 10.810 -4.847 -4.317 1.00 73.42 H new ATOM 0 HE3 LYS A 18 10.975 -6.360 -3.449 1.00 73.42 H new ATOM 0 HZ1 LYS A 18 10.755 -7.477 -5.329 1.00 54.13 H new ATOM 0 HZ2 LYS A 18 9.281 -6.717 -5.690 1.00 54.13 H new ATOM 0 HZ3 LYS A 18 10.744 -6.008 -6.180 1.00 54.13 H new ATOM 292 N PRO A 19 11.441 -9.449 -1.238 1.00 71.41 N ATOM 293 CA PRO A 19 12.367 -10.444 -1.784 1.00 70.13 C ATOM 294 C PRO A 19 11.769 -11.267 -2.904 1.00 55.20 C ATOM 295 O PRO A 19 10.809 -12.007 -2.703 1.00 24.23 O ATOM 296 CB PRO A 19 12.656 -11.326 -0.597 1.00 42.22 C ATOM 297 CG PRO A 19 12.546 -10.417 0.551 1.00 53.44 C ATOM 298 CD PRO A 19 11.419 -9.498 0.224 1.00 3.32 C ATOM 0 HA PRO A 19 13.244 -9.971 -2.225 1.00 70.13 H new ATOM 0 HB2 PRO A 19 11.943 -12.148 -0.526 1.00 42.22 H new ATOM 0 HB3 PRO A 19 13.649 -11.770 -0.661 1.00 42.22 H new ATOM 0 HG2 PRO A 19 12.349 -10.968 1.471 1.00 53.44 H new ATOM 0 HG3 PRO A 19 13.472 -9.863 0.703 1.00 53.44 H new ATOM 0 HD2 PRO A 19 10.469 -9.877 0.600 1.00 3.32 H new ATOM 0 HD3 PRO A 19 11.564 -8.511 0.662 1.00 3.32 H new ATOM 306 N LYS A 20 12.315 -11.107 -4.075 1.00 44.50 N ATOM 307 CA LYS A 20 11.869 -11.826 -5.226 1.00 62.12 C ATOM 308 C LYS A 20 12.941 -12.815 -5.633 1.00 21.51 C ATOM 309 O LYS A 20 14.013 -12.424 -6.125 1.00 14.02 O ATOM 310 CB LYS A 20 11.560 -10.864 -6.371 1.00 32.32 C ATOM 311 CG LYS A 20 11.088 -11.554 -7.630 1.00 14.22 C ATOM 312 CD LYS A 20 10.838 -10.568 -8.745 1.00 12.13 C ATOM 313 CE LYS A 20 10.525 -11.278 -10.046 1.00 22.44 C ATOM 314 NZ LYS A 20 11.673 -12.079 -10.543 1.00 54.11 N ATOM 0 H LYS A 20 13.089 -10.468 -4.256 1.00 44.50 H new ATOM 0 HA LYS A 20 10.952 -12.364 -4.987 1.00 62.12 H new ATOM 0 HB2 LYS A 20 10.796 -10.158 -6.045 1.00 32.32 H new ATOM 0 HB3 LYS A 20 12.454 -10.284 -6.598 1.00 32.32 H new ATOM 0 HG2 LYS A 20 11.834 -12.282 -7.948 1.00 14.22 H new ATOM 0 HG3 LYS A 20 10.172 -12.107 -7.421 1.00 14.22 H new ATOM 0 HD2 LYS A 20 10.008 -9.914 -8.476 1.00 12.13 H new ATOM 0 HD3 LYS A 20 11.715 -9.934 -8.876 1.00 12.13 H new ATOM 0 HE2 LYS A 20 9.664 -11.931 -9.903 1.00 22.44 H new ATOM 0 HE3 LYS A 20 10.245 -10.543 -10.800 1.00 22.44 H new ATOM 0 HZ1 LYS A 20 11.529 -12.306 -11.548 1.00 54.11 H new ATOM 0 HZ2 LYS A 20 12.551 -11.532 -10.434 1.00 54.11 H new ATOM 0 HZ3 LYS A 20 11.744 -12.960 -9.996 1.00 54.11 H new ATOM 328 N GLY A 21 12.676 -14.068 -5.399 1.00 32.44 N ATOM 329 CA GLY A 21 13.621 -15.106 -5.713 1.00 14.25 C ATOM 330 C GLY A 21 14.259 -15.662 -4.469 1.00 54.41 C ATOM 331 O GLY A 21 14.994 -16.647 -4.519 1.00 34.42 O ATOM 0 H GLY A 21 11.804 -14.400 -4.987 1.00 32.44 H new ATOM 0 HA2 GLY A 21 13.118 -15.907 -6.255 1.00 14.25 H new ATOM 0 HA3 GLY A 21 14.392 -14.710 -6.374 1.00 14.25 H new ATOM 335 N GLU A 22 13.968 -15.041 -3.357 1.00 11.20 N ATOM 336 CA GLU A 22 14.506 -15.435 -2.077 1.00 60.11 C ATOM 337 C GLU A 22 13.584 -16.418 -1.405 1.00 13.23 C ATOM 338 O GLU A 22 12.363 -16.344 -1.572 1.00 24.52 O ATOM 339 CB GLU A 22 14.672 -14.215 -1.199 1.00 2.25 C ATOM 340 CG GLU A 22 15.745 -13.252 -1.669 1.00 52.43 C ATOM 341 CD GLU A 22 17.112 -13.859 -1.552 1.00 64.04 C ATOM 342 OE1 GLU A 22 17.714 -13.791 -0.461 1.00 5.21 O ATOM 343 OE2 GLU A 22 17.607 -14.453 -2.514 1.00 31.22 O ATOM 0 H GLU A 22 13.343 -14.236 -3.311 1.00 11.20 H new ATOM 0 HA GLU A 22 15.476 -15.908 -2.232 1.00 60.11 H new ATOM 0 HB2 GLU A 22 13.721 -13.685 -1.149 1.00 2.25 H new ATOM 0 HB3 GLU A 22 14.910 -14.540 -0.186 1.00 2.25 H new ATOM 0 HG2 GLU A 22 15.557 -12.972 -2.705 1.00 52.43 H new ATOM 0 HG3 GLU A 22 15.699 -12.337 -1.078 1.00 52.43 H new ATOM 350 N LYS A 23 14.143 -17.346 -0.682 1.00 21.13 N ATOM 351 CA LYS A 23 13.344 -18.320 0.012 1.00 4.43 C ATOM 352 C LYS A 23 13.435 -18.092 1.521 1.00 15.31 C ATOM 353 O LYS A 23 12.508 -18.420 2.284 1.00 31.41 O ATOM 354 CB LYS A 23 13.782 -19.741 -0.370 1.00 13.12 C ATOM 355 CG LYS A 23 12.828 -20.833 0.086 1.00 52.31 C ATOM 356 CD LYS A 23 11.442 -20.596 -0.481 1.00 55.34 C ATOM 357 CE LYS A 23 10.476 -21.684 -0.101 1.00 21.24 C ATOM 358 NZ LYS A 23 9.113 -21.361 -0.562 1.00 34.31 N ATOM 0 H LYS A 23 15.150 -17.450 -0.557 1.00 21.13 H new ATOM 0 HA LYS A 23 12.301 -18.205 -0.284 1.00 4.43 H new ATOM 0 HB2 LYS A 23 13.889 -19.797 -1.453 1.00 13.12 H new ATOM 0 HB3 LYS A 23 14.766 -19.933 0.058 1.00 13.12 H new ATOM 0 HG2 LYS A 23 13.198 -21.806 -0.237 1.00 52.31 H new ATOM 0 HG3 LYS A 23 12.783 -20.854 1.175 1.00 52.31 H new ATOM 0 HD2 LYS A 23 11.065 -19.638 -0.124 1.00 55.34 H new ATOM 0 HD3 LYS A 23 11.503 -20.530 -1.567 1.00 55.34 H new ATOM 0 HE2 LYS A 23 10.797 -22.630 -0.537 1.00 21.24 H new ATOM 0 HE3 LYS A 23 10.477 -21.815 0.981 1.00 21.24 H new ATOM 0 HZ1 LYS A 23 8.464 -22.126 -0.289 1.00 34.31 H new ATOM 0 HZ2 LYS A 23 8.801 -20.470 -0.126 1.00 34.31 H new ATOM 0 HZ3 LYS A 23 9.112 -21.259 -1.597 1.00 34.31 H new ATOM 372 N LYS A 24 14.541 -17.527 1.946 1.00 23.33 N ATOM 373 CA LYS A 24 14.751 -17.203 3.344 1.00 30.40 C ATOM 374 C LYS A 24 14.148 -15.843 3.629 1.00 13.53 C ATOM 375 O LYS A 24 13.567 -15.606 4.680 1.00 54.51 O ATOM 376 CB LYS A 24 16.252 -17.178 3.669 1.00 44.44 C ATOM 377 CG LYS A 24 16.578 -16.795 5.103 1.00 52.42 C ATOM 378 CD LYS A 24 18.074 -16.706 5.322 1.00 2.22 C ATOM 379 CE LYS A 24 18.394 -16.284 6.743 1.00 71.44 C ATOM 380 NZ LYS A 24 19.849 -16.218 6.994 1.00 30.23 N ATOM 0 H LYS A 24 15.321 -17.278 1.337 1.00 23.33 H new ATOM 0 HA LYS A 24 14.274 -17.962 3.964 1.00 30.40 H new ATOM 0 HB2 LYS A 24 16.672 -18.163 3.464 1.00 44.44 H new ATOM 0 HB3 LYS A 24 16.745 -16.475 2.997 1.00 44.44 H new ATOM 0 HG2 LYS A 24 16.116 -15.837 5.340 1.00 52.42 H new ATOM 0 HG3 LYS A 24 16.152 -17.531 5.784 1.00 52.42 H new ATOM 0 HD2 LYS A 24 18.533 -17.673 5.114 1.00 2.22 H new ATOM 0 HD3 LYS A 24 18.505 -15.991 4.621 1.00 2.22 H new ATOM 0 HE2 LYS A 24 17.949 -15.308 6.939 1.00 71.44 H new ATOM 0 HE3 LYS A 24 17.939 -16.988 7.440 1.00 71.44 H new ATOM 0 HZ1 LYS A 24 20.019 -15.926 7.978 1.00 30.23 H new ATOM 0 HZ2 LYS A 24 20.272 -17.154 6.833 1.00 30.23 H new ATOM 0 HZ3 LYS A 24 20.282 -15.527 6.348 1.00 30.23 H new ATOM 394 N CYS A 25 14.281 -14.968 2.682 1.00 71.12 N ATOM 395 CA CYS A 25 13.797 -13.628 2.813 1.00 70.24 C ATOM 396 C CYS A 25 12.331 -13.566 2.319 1.00 0.33 C ATOM 397 O CYS A 25 12.014 -14.047 1.216 1.00 73.31 O ATOM 398 CB CYS A 25 14.711 -12.706 1.985 1.00 34.11 C ATOM 399 SG CYS A 25 16.471 -13.077 2.181 1.00 44.25 S ATOM 0 H CYS A 25 14.732 -15.164 1.789 1.00 71.12 H new ATOM 0 HA CYS A 25 13.813 -13.302 3.853 1.00 70.24 H new ATOM 0 HB2 CYS A 25 14.444 -12.792 0.932 1.00 34.11 H new ATOM 0 HB3 CYS A 25 14.531 -11.671 2.276 1.00 34.11 H new ATOM 0 HG CYS A 25 17.174 -12.036 1.847 1.00 44.25 H new ATOM 405 N THR A 26 11.449 -13.024 3.135 1.00 10.21 N ATOM 406 CA THR A 26 10.045 -12.889 2.776 1.00 10.12 C ATOM 407 C THR A 26 9.653 -11.415 2.667 1.00 0.51 C ATOM 408 O THR A 26 10.491 -10.548 2.836 1.00 73.01 O ATOM 409 CB THR A 26 9.144 -13.615 3.798 1.00 3.11 C ATOM 410 OG1 THR A 26 9.571 -13.311 5.143 1.00 32.53 O ATOM 411 CG2 THR A 26 9.168 -15.117 3.570 1.00 72.20 C ATOM 0 H THR A 26 11.680 -12.665 4.062 1.00 10.21 H new ATOM 0 HA THR A 26 9.900 -13.356 1.802 1.00 10.12 H new ATOM 0 HB THR A 26 8.121 -13.264 3.661 1.00 3.11 H new ATOM 0 HG1 THR A 26 10.096 -12.484 5.140 1.00 32.53 H new ATOM 0 HG21 THR A 26 8.526 -15.606 4.302 1.00 72.20 H new ATOM 0 HG22 THR A 26 8.807 -15.338 2.565 1.00 72.20 H new ATOM 0 HG23 THR A 26 10.188 -15.485 3.679 1.00 72.20 H new ATOM 419 N GLY A 27 8.400 -11.139 2.371 1.00 74.51 N ATOM 420 CA GLY A 27 7.943 -9.771 2.252 1.00 2.01 C ATOM 421 C GLY A 27 8.031 -9.060 3.578 1.00 2.41 C ATOM 422 O GLY A 27 7.620 -9.611 4.602 1.00 45.24 O ATOM 0 H GLY A 27 7.681 -11.844 2.209 1.00 74.51 H new ATOM 0 HA2 GLY A 27 8.545 -9.245 1.511 1.00 2.01 H new ATOM 0 HA3 GLY A 27 6.914 -9.757 1.894 1.00 2.01 H new ATOM 426 N GLY A 28 8.579 -7.872 3.574 1.00 40.31 N ATOM 427 CA GLY A 28 8.754 -7.150 4.806 1.00 1.42 C ATOM 428 C GLY A 28 10.177 -7.246 5.269 1.00 10.22 C ATOM 429 O GLY A 28 10.470 -7.203 6.478 1.00 51.13 O ATOM 0 H GLY A 28 8.909 -7.388 2.739 1.00 40.31 H new ATOM 0 HA2 GLY A 28 8.480 -6.104 4.664 1.00 1.42 H new ATOM 0 HA3 GLY A 28 8.088 -7.553 5.569 1.00 1.42 H new ATOM 433 N TRP A 29 11.061 -7.389 4.314 1.00 33.15 N ATOM 434 CA TRP A 29 12.468 -7.502 4.564 1.00 45.35 C ATOM 435 C TRP A 29 13.195 -6.347 3.912 1.00 73.22 C ATOM 436 O TRP A 29 12.975 -6.028 2.746 1.00 12.11 O ATOM 437 CB TRP A 29 13.019 -8.857 4.080 1.00 75.54 C ATOM 438 CG TRP A 29 12.762 -10.059 5.017 1.00 32.13 C ATOM 439 CD1 TRP A 29 11.572 -10.463 5.528 1.00 50.11 C ATOM 440 CD2 TRP A 29 13.732 -11.012 5.526 1.00 32.43 C ATOM 441 NE1 TRP A 29 11.723 -11.601 6.281 1.00 34.05 N ATOM 442 CE2 TRP A 29 13.031 -11.952 6.305 1.00 34.25 C ATOM 443 CE3 TRP A 29 15.100 -11.162 5.395 1.00 13.40 C ATOM 444 CZ2 TRP A 29 13.663 -13.019 6.943 1.00 33.22 C ATOM 445 CZ3 TRP A 29 15.731 -12.215 6.030 1.00 73.44 C ATOM 446 CH2 TRP A 29 15.012 -13.132 6.792 1.00 21.01 C ATOM 0 H TRP A 29 10.814 -7.430 3.325 1.00 33.15 H new ATOM 0 HA TRP A 29 12.636 -7.459 5.640 1.00 45.35 H new ATOM 0 HB2 TRP A 29 12.582 -9.079 3.106 1.00 75.54 H new ATOM 0 HB3 TRP A 29 14.094 -8.759 3.932 1.00 75.54 H new ATOM 0 HD1 TRP A 29 10.632 -9.957 5.364 1.00 50.11 H new ATOM 0 HE1 TRP A 29 10.969 -12.103 6.749 1.00 34.05 H new ATOM 0 HE3 TRP A 29 15.671 -10.463 4.802 1.00 13.40 H new ATOM 0 HZ2 TRP A 29 13.104 -13.729 7.534 1.00 33.22 H new ATOM 0 HZ3 TRP A 29 16.801 -12.329 5.933 1.00 73.44 H new ATOM 0 HH2 TRP A 29 15.533 -13.947 7.272 1.00 21.01 H new ATOM 457 N ARG A 30 14.005 -5.709 4.689 1.00 33.41 N ATOM 458 CA ARG A 30 14.794 -4.583 4.280 1.00 22.41 C ATOM 459 C ARG A 30 16.064 -5.029 3.624 1.00 33.51 C ATOM 460 O ARG A 30 16.798 -5.807 4.201 1.00 74.33 O ATOM 461 CB ARG A 30 15.214 -3.780 5.509 1.00 41.12 C ATOM 462 CG ARG A 30 14.113 -3.116 6.282 1.00 34.33 C ATOM 463 CD ARG A 30 14.671 -2.422 7.512 1.00 30.43 C ATOM 464 NE ARG A 30 15.696 -1.434 7.166 1.00 45.32 N ATOM 465 CZ ARG A 30 16.500 -0.810 8.035 1.00 33.45 C ATOM 466 NH1 ARG A 30 16.472 -1.115 9.327 1.00 65.20 N ATOM 467 NH2 ARG A 30 17.356 0.092 7.596 1.00 0.12 N ATOM 0 H ARG A 30 14.145 -5.964 5.667 1.00 33.41 H new ATOM 0 HA ARG A 30 14.188 -3.994 3.591 1.00 22.41 H new ATOM 0 HB2 ARG A 30 15.752 -4.446 6.184 1.00 41.12 H new ATOM 0 HB3 ARG A 30 15.919 -3.012 5.190 1.00 41.12 H new ATOM 0 HG2 ARG A 30 13.602 -2.391 5.649 1.00 34.33 H new ATOM 0 HG3 ARG A 30 13.372 -3.857 6.580 1.00 34.33 H new ATOM 0 HD2 ARG A 30 13.860 -1.931 8.050 1.00 30.43 H new ATOM 0 HD3 ARG A 30 15.097 -3.165 8.186 1.00 30.43 H new ATOM 0 HE ARG A 30 15.806 -1.202 6.179 1.00 45.32 H new ATOM 0 HH11 ARG A 30 15.832 -1.833 9.668 1.00 65.20 H new ATOM 0 HH12 ARG A 30 17.090 -0.632 9.979 1.00 65.20 H new ATOM 0 HH21 ARG A 30 17.402 0.310 6.601 1.00 0.12 H new ATOM 0 HH22 ARG A 30 17.972 0.572 8.252 1.00 0.12 H new ATOM 481 N CYS A 31 16.324 -4.578 2.437 1.00 34.02 N ATOM 482 CA CYS A 31 17.651 -4.741 1.927 1.00 50.32 C ATOM 483 C CYS A 31 18.470 -3.696 2.585 1.00 23.25 C ATOM 484 O CYS A 31 18.090 -2.509 2.563 1.00 13.25 O ATOM 485 CB CYS A 31 17.751 -4.564 0.424 1.00 24.42 C ATOM 486 SG CYS A 31 16.894 -5.790 -0.507 1.00 4.31 S ATOM 0 H CYS A 31 15.661 -4.109 1.820 1.00 34.02 H new ATOM 0 HA CYS A 31 17.986 -5.757 2.134 1.00 50.32 H new ATOM 0 HB2 CYS A 31 17.359 -3.582 0.158 1.00 24.42 H new ATOM 0 HB3 CYS A 31 18.803 -4.576 0.137 1.00 24.42 H new ATOM 0 HG CYS A 31 17.646 -6.843 -0.633 1.00 4.31 H new ATOM 492 N LYS A 32 19.496 -4.116 3.241 1.00 53.40 N ATOM 493 CA LYS A 32 20.413 -3.228 3.874 1.00 12.11 C ATOM 494 C LYS A 32 21.786 -3.748 3.526 1.00 3.02 C ATOM 495 O LYS A 32 21.875 -4.861 2.948 1.00 50.02 O ATOM 496 CB LYS A 32 20.172 -3.196 5.408 1.00 50.54 C ATOM 497 CG LYS A 32 21.003 -2.151 6.155 1.00 2.51 C ATOM 498 CD LYS A 32 20.733 -2.142 7.646 1.00 63.13 C ATOM 499 CE LYS A 32 21.638 -1.135 8.340 1.00 62.41 C ATOM 500 NZ LYS A 32 21.419 -1.090 9.795 1.00 12.23 N ATOM 0 H LYS A 32 19.727 -5.103 3.356 1.00 53.40 H new ATOM 0 HA LYS A 32 20.292 -2.199 3.534 1.00 12.11 H new ATOM 0 HB2 LYS A 32 19.115 -3.003 5.594 1.00 50.54 H new ATOM 0 HB3 LYS A 32 20.394 -4.181 5.819 1.00 50.54 H new ATOM 0 HG2 LYS A 32 22.062 -2.345 5.983 1.00 2.51 H new ATOM 0 HG3 LYS A 32 20.790 -1.164 5.746 1.00 2.51 H new ATOM 0 HD2 LYS A 32 19.689 -1.891 7.832 1.00 63.13 H new ATOM 0 HD3 LYS A 32 20.900 -3.137 8.059 1.00 63.13 H new ATOM 0 HE2 LYS A 32 22.679 -1.389 8.140 1.00 62.41 H new ATOM 0 HE3 LYS A 32 21.465 -0.145 7.919 1.00 62.41 H new ATOM 0 HZ1 LYS A 32 22.059 -0.389 10.221 1.00 12.23 H new ATOM 0 HZ2 LYS A 32 20.433 -0.822 9.990 1.00 12.23 H new ATOM 0 HZ3 LYS A 32 21.610 -2.027 10.204 1.00 12.23 H new ATOM 514 N ILE A 33 22.836 -2.980 3.824 1.00 51.24 N ATOM 515 CA ILE A 33 24.218 -3.356 3.516 1.00 11.24 C ATOM 516 C ILE A 33 24.661 -4.603 4.316 1.00 14.34 C ATOM 517 O ILE A 33 25.332 -4.500 5.341 1.00 10.43 O ATOM 518 CB ILE A 33 25.222 -2.186 3.765 1.00 34.44 C ATOM 519 CG1 ILE A 33 24.746 -0.914 3.051 1.00 5.34 C ATOM 520 CG2 ILE A 33 26.625 -2.567 3.270 1.00 63.41 C ATOM 521 CD1 ILE A 33 25.615 0.307 3.304 1.00 71.24 C ATOM 0 H ILE A 33 22.752 -2.076 4.288 1.00 51.24 H new ATOM 0 HA ILE A 33 24.235 -3.595 2.453 1.00 11.24 H new ATOM 0 HB ILE A 33 25.267 -1.995 4.837 1.00 34.44 H new ATOM 0 HG12 ILE A 33 24.711 -1.105 1.978 1.00 5.34 H new ATOM 0 HG13 ILE A 33 23.727 -0.693 3.369 1.00 5.34 H new ATOM 0 HG21 ILE A 33 27.312 -1.740 3.451 1.00 63.41 H new ATOM 0 HG22 ILE A 33 26.972 -3.451 3.805 1.00 63.41 H new ATOM 0 HG23 ILE A 33 26.588 -2.781 2.202 1.00 63.41 H new ATOM 0 HD11 ILE A 33 25.208 1.161 2.763 1.00 71.24 H new ATOM 0 HD12 ILE A 33 25.631 0.528 4.371 1.00 71.24 H new ATOM 0 HD13 ILE A 33 26.630 0.109 2.959 1.00 71.24 H new ATOM 533 N LYS A 34 24.132 -5.721 3.891 1.00 3.44 N ATOM 534 CA LYS A 34 24.410 -7.074 4.323 1.00 65.05 C ATOM 535 C LYS A 34 23.726 -7.977 3.331 1.00 52.35 C ATOM 536 O LYS A 34 24.381 -8.636 2.517 1.00 4.44 O ATOM 537 CB LYS A 34 23.843 -7.421 5.738 1.00 34.11 C ATOM 538 CG LYS A 34 24.620 -6.903 6.939 1.00 41.24 C ATOM 539 CD LYS A 34 26.023 -7.469 6.987 1.00 72.53 C ATOM 540 CE LYS A 34 26.767 -6.967 8.206 1.00 52.34 C ATOM 541 NZ LYS A 34 28.154 -7.450 8.236 1.00 40.21 N ATOM 0 H LYS A 34 23.422 -5.709 3.158 1.00 3.44 H new ATOM 0 HA LYS A 34 25.492 -7.195 4.379 1.00 65.05 H new ATOM 0 HB2 LYS A 34 22.826 -7.034 5.800 1.00 34.11 H new ATOM 0 HB3 LYS A 34 23.777 -8.506 5.820 1.00 34.11 H new ATOM 0 HG2 LYS A 34 24.668 -5.815 6.899 1.00 41.24 H new ATOM 0 HG3 LYS A 34 24.091 -7.165 7.855 1.00 41.24 H new ATOM 0 HD2 LYS A 34 25.980 -8.558 7.005 1.00 72.53 H new ATOM 0 HD3 LYS A 34 26.564 -7.187 6.084 1.00 72.53 H new ATOM 0 HE2 LYS A 34 26.762 -5.877 8.212 1.00 52.34 H new ATOM 0 HE3 LYS A 34 26.249 -7.293 9.108 1.00 52.34 H new ATOM 0 HZ1 LYS A 34 28.630 -7.085 9.085 1.00 40.21 H new ATOM 0 HZ2 LYS A 34 28.159 -8.490 8.256 1.00 40.21 H new ATOM 0 HZ3 LYS A 34 28.656 -7.118 7.388 1.00 40.21 H new ATOM 555 N LEU A 35 22.396 -7.859 3.329 1.00 72.13 N ATOM 556 CA LEU A 35 21.439 -8.707 2.621 1.00 62.53 C ATOM 557 C LEU A 35 20.059 -8.266 3.068 1.00 52.15 C ATOM 558 O LEU A 35 19.901 -7.141 3.575 1.00 73.31 O ATOM 559 CB LEU A 35 21.606 -10.205 2.999 1.00 64.24 C ATOM 560 CG LEU A 35 22.707 -11.005 2.303 1.00 12.24 C ATOM 561 CD1 LEU A 35 22.791 -12.411 2.867 1.00 22.11 C ATOM 562 CD2 LEU A 35 22.484 -11.047 0.794 1.00 52.41 C ATOM 0 H LEU A 35 21.931 -7.120 3.857 1.00 72.13 H new ATOM 0 HA LEU A 35 21.594 -8.609 1.547 1.00 62.53 H new ATOM 0 HB2 LEU A 35 21.782 -10.260 4.073 1.00 64.24 H new ATOM 0 HB3 LEU A 35 20.657 -10.705 2.806 1.00 64.24 H new ATOM 0 HG LEU A 35 23.655 -10.501 2.492 1.00 12.24 H new ATOM 0 HD11 LEU A 35 23.581 -12.961 2.356 1.00 22.11 H new ATOM 0 HD12 LEU A 35 23.013 -12.363 3.933 1.00 22.11 H new ATOM 0 HD13 LEU A 35 21.839 -12.921 2.717 1.00 22.11 H new ATOM 0 HD21 LEU A 35 23.282 -11.622 0.324 1.00 52.41 H new ATOM 0 HD22 LEU A 35 21.524 -11.517 0.581 1.00 52.41 H new ATOM 0 HD23 LEU A 35 22.487 -10.032 0.397 1.00 52.41 H new ATOM 574 N CYS A 36 19.084 -9.130 2.879 1.00 34.11 N ATOM 575 CA CYS A 36 17.730 -8.896 3.337 1.00 1.45 C ATOM 576 C CYS A 36 17.712 -8.985 4.881 1.00 13.45 C ATOM 577 O CYS A 36 18.410 -9.821 5.464 1.00 63.24 O ATOM 578 CB CYS A 36 16.814 -9.999 2.818 1.00 43.22 C ATOM 579 SG CYS A 36 17.083 -10.559 1.128 1.00 23.21 S ATOM 0 H CYS A 36 19.209 -10.021 2.400 1.00 34.11 H new ATOM 0 HA CYS A 36 17.396 -7.920 2.983 1.00 1.45 H new ATOM 0 HB2 CYS A 36 16.912 -10.860 3.480 1.00 43.22 H new ATOM 0 HB3 CYS A 36 15.784 -9.650 2.899 1.00 43.22 H new ATOM 0 HG CYS A 36 16.564 -11.741 0.975 1.00 23.21 H new ATOM 585 N LEU A 37 16.949 -8.140 5.522 1.00 34.05 N ATOM 586 CA LEU A 37 16.796 -8.151 6.941 1.00 62.21 C ATOM 587 C LEU A 37 15.348 -7.769 7.300 1.00 1.11 C ATOM 588 O LEU A 37 14.930 -6.651 7.039 1.00 44.22 O ATOM 589 CB LEU A 37 17.765 -7.136 7.532 1.00 51.22 C ATOM 590 CG LEU A 37 17.677 -6.947 9.024 1.00 54.31 C ATOM 591 CD1 LEU A 37 18.120 -8.204 9.762 1.00 44.21 C ATOM 592 CD2 LEU A 37 18.457 -5.726 9.470 1.00 1.41 C ATOM 0 H LEU A 37 16.408 -7.412 5.056 1.00 34.05 H new ATOM 0 HA LEU A 37 17.007 -9.142 7.342 1.00 62.21 H new ATOM 0 HB2 LEU A 37 18.781 -7.441 7.281 1.00 51.22 H new ATOM 0 HB3 LEU A 37 17.593 -6.173 7.051 1.00 51.22 H new ATOM 0 HG LEU A 37 16.632 -6.771 9.280 1.00 54.31 H new ATOM 0 HD11 LEU A 37 18.046 -8.040 10.837 1.00 44.21 H new ATOM 0 HD12 LEU A 37 17.478 -9.038 9.478 1.00 44.21 H new ATOM 0 HD13 LEU A 37 19.153 -8.435 9.500 1.00 44.21 H new ATOM 0 HD21 LEU A 37 18.374 -5.616 10.551 1.00 1.41 H new ATOM 0 HD22 LEU A 37 19.505 -5.844 9.196 1.00 1.41 H new ATOM 0 HD23 LEU A 37 18.053 -4.838 8.983 1.00 1.41 H new ATOM 604 N LYS A 38 14.577 -8.719 7.838 1.00 70.15 N ATOM 605 CA LYS A 38 13.177 -8.491 8.234 1.00 43.45 C ATOM 606 C LYS A 38 13.059 -7.307 9.161 1.00 1.01 C ATOM 607 O LYS A 38 13.900 -7.111 10.049 1.00 54.44 O ATOM 608 CB LYS A 38 12.589 -9.739 8.915 1.00 63.43 C ATOM 609 CG LYS A 38 11.070 -9.685 9.113 1.00 32.54 C ATOM 610 CD LYS A 38 10.479 -11.012 9.621 1.00 73.12 C ATOM 611 CE LYS A 38 10.664 -11.264 11.126 1.00 40.41 C ATOM 612 NZ LYS A 38 12.069 -11.409 11.557 1.00 44.40 N ATOM 0 H LYS A 38 14.903 -9.670 8.013 1.00 70.15 H new ATOM 0 HA LYS A 38 12.612 -8.282 7.325 1.00 43.45 H new ATOM 0 HB2 LYS A 38 12.836 -10.617 8.317 1.00 63.43 H new ATOM 0 HB3 LYS A 38 13.067 -9.870 9.886 1.00 63.43 H new ATOM 0 HG2 LYS A 38 10.830 -8.893 9.822 1.00 32.54 H new ATOM 0 HG3 LYS A 38 10.596 -9.421 8.168 1.00 32.54 H new ATOM 0 HD2 LYS A 38 9.414 -11.031 9.392 1.00 73.12 H new ATOM 0 HD3 LYS A 38 10.938 -11.833 9.070 1.00 73.12 H new ATOM 0 HE2 LYS A 38 10.212 -10.440 11.677 1.00 40.41 H new ATOM 0 HE3 LYS A 38 10.119 -12.167 11.399 1.00 40.41 H new ATOM 0 HZ1 LYS A 38 12.126 -12.106 12.327 1.00 44.40 H new ATOM 0 HZ2 LYS A 38 12.647 -11.731 10.755 1.00 44.40 H new ATOM 0 HZ3 LYS A 38 12.425 -10.492 11.894 1.00 44.40 H new ATOM 626 N ILE A 39 12.062 -6.511 8.942 1.00 31.23 N ATOM 627 CA ILE A 39 11.838 -5.371 9.755 1.00 4.34 C ATOM 628 C ILE A 39 10.599 -5.594 10.634 1.00 71.13 C ATOM 629 O ILE A 39 9.453 -5.457 10.151 1.00 24.13 O ATOM 630 CB ILE A 39 11.766 -4.065 8.911 1.00 72.43 C ATOM 631 CG1 ILE A 39 11.490 -2.828 9.764 1.00 23.23 C ATOM 632 CG2 ILE A 39 10.797 -4.169 7.749 1.00 64.32 C ATOM 633 CD1 ILE A 39 12.563 -2.534 10.797 1.00 10.21 C ATOM 634 OXT ILE A 39 10.772 -5.966 11.816 1.00 0.00 O ATOM 0 H ILE A 39 11.382 -6.638 8.192 1.00 31.23 H new ATOM 0 HA ILE A 39 12.690 -5.236 10.421 1.00 4.34 H new ATOM 0 HB ILE A 39 12.760 -3.939 8.481 1.00 72.43 H new ATOM 0 HG12 ILE A 39 11.386 -1.964 9.108 1.00 23.23 H new ATOM 0 HG13 ILE A 39 10.536 -2.958 10.274 1.00 23.23 H new ATOM 0 HG21 ILE A 39 10.789 -3.229 7.197 1.00 64.32 H new ATOM 0 HG22 ILE A 39 11.109 -4.976 7.086 1.00 64.32 H new ATOM 0 HG23 ILE A 39 9.796 -4.376 8.127 1.00 64.32 H new ATOM 0 HD11 ILE A 39 12.291 -1.641 11.360 1.00 10.21 H new ATOM 0 HD12 ILE A 39 12.653 -3.379 11.479 1.00 10.21 H new ATOM 0 HD13 ILE A 39 13.516 -2.370 10.295 1.00 10.21 H new TER 646 ILE A 39