USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 325 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 70:sc= -4.64! USER MOD Set 1.2: A 31 CYS SG : rot 80:sc= -11.7! USER MOD Set 2.1: A 25 CYS SG : rot -151:sc= -5.81! USER MOD Set 2.2: A 36 CYS SG : rot 174:sc= -3.59! USER MOD Set 3.1: A 4 CYS SG : rot 155:sc= -6.15! USER MOD Set 3.2: A 15 LYS NZ :NH3+ 154:sc= 1.4 (180deg=-0.358) USER MOD Set 3.3: A 17 CYS SG : rot 109:sc= -5.98! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -166:sc= -0.0455 (180deg=-0.274) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -128:sc= 2.01 (180deg=0.00795) USER MOD Single : A 20 LYS NZ :NH3+ -108:sc= 0.0885 (180deg=0) 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 180:sc= -0.0462 USER MOD Single : A 32 LYS NZ :NH3+ -170:sc= -0.011 (180deg=-0.0925) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 4.839 -2.743 -2.725 1.00 54.55 N ATOM 23 CA PHE A 2 5.855 -1.755 -2.492 1.00 30.11 C ATOM 24 C PHE A 2 6.409 -1.407 -3.839 1.00 72.13 C ATOM 25 O PHE A 2 6.883 -2.312 -4.565 1.00 61.34 O ATOM 26 CB PHE A 2 7.030 -2.277 -1.669 1.00 41.40 C ATOM 27 CG PHE A 2 6.724 -3.104 -0.465 1.00 73.02 C ATOM 28 CD1 PHE A 2 5.975 -2.634 0.594 1.00 54.14 C ATOM 29 CD2 PHE A 2 7.251 -4.353 -0.390 1.00 12.03 C ATOM 30 CE1 PHE A 2 5.765 -3.438 1.705 1.00 22.24 C ATOM 31 CE2 PHE A 2 7.062 -5.159 0.683 1.00 44.33 C ATOM 32 CZ PHE A 2 6.314 -4.711 1.749 1.00 10.45 C ATOM 0 HA PHE A 2 5.405 -0.925 -1.948 1.00 30.11 H new ATOM 0 HB2 PHE A 2 7.664 -2.869 -2.329 1.00 41.40 H new ATOM 0 HB3 PHE A 2 7.619 -1.419 -1.345 1.00 41.40 H new ATOM 0 HD1 PHE A 2 5.552 -1.641 0.558 1.00 54.14 H new ATOM 0 HD2 PHE A 2 7.843 -4.718 -1.216 1.00 12.03 H new ATOM 0 HE1 PHE A 2 5.176 -3.074 2.533 1.00 22.24 H new ATOM 0 HE2 PHE A 2 7.496 -6.148 0.702 1.00 44.33 H new ATOM 0 HZ PHE A 2 6.157 -5.344 2.610 1.00 10.45 H new ATOM 42 N GLU A 3 6.370 -0.156 -4.196 1.00 60.23 N ATOM 43 CA GLU A 3 6.899 0.283 -5.466 1.00 40.31 C ATOM 44 C GLU A 3 8.420 0.291 -5.442 1.00 13.42 C ATOM 45 O GLU A 3 9.073 1.285 -5.118 1.00 64.44 O ATOM 46 CB GLU A 3 6.303 1.616 -5.874 1.00 12.44 C ATOM 47 CG GLU A 3 4.812 1.511 -6.104 1.00 61.13 C ATOM 48 CD GLU A 3 4.162 2.819 -6.402 1.00 53.32 C ATOM 49 OE1 GLU A 3 4.265 3.302 -7.531 1.00 31.04 O ATOM 50 OE2 GLU A 3 3.483 3.370 -5.511 1.00 25.44 O ATOM 0 H GLU A 3 5.974 0.589 -3.623 1.00 60.23 H new ATOM 0 HA GLU A 3 6.604 -0.430 -6.235 1.00 40.31 H new ATOM 0 HB2 GLU A 3 6.501 2.356 -5.099 1.00 12.44 H new ATOM 0 HB3 GLU A 3 6.788 1.969 -6.784 1.00 12.44 H new ATOM 0 HG2 GLU A 3 4.628 0.826 -6.931 1.00 61.13 H new ATOM 0 HG3 GLU A 3 4.346 1.076 -5.220 1.00 61.13 H new ATOM 57 N CYS A 4 8.943 -0.878 -5.658 1.00 51.13 N ATOM 58 CA CYS A 4 10.324 -1.160 -5.669 1.00 41.20 C ATOM 59 C CYS A 4 10.506 -2.298 -6.668 1.00 30.02 C ATOM 60 O CYS A 4 9.543 -2.672 -7.322 1.00 14.13 O ATOM 61 CB CYS A 4 10.666 -1.586 -4.253 1.00 3.53 C ATOM 62 SG CYS A 4 12.346 -2.149 -3.930 1.00 23.11 S ATOM 0 H CYS A 4 8.371 -1.702 -5.841 1.00 51.13 H new ATOM 0 HA CYS A 4 10.964 -0.326 -5.957 1.00 41.20 H new ATOM 0 HB2 CYS A 4 10.461 -0.744 -3.591 1.00 3.53 H new ATOM 0 HB3 CYS A 4 9.984 -2.387 -3.970 1.00 3.53 H new ATOM 0 HG CYS A 4 12.631 -1.966 -2.675 1.00 23.11 H new ATOM 68 N VAL A 5 11.670 -2.880 -6.741 1.00 52.02 N ATOM 69 CA VAL A 5 11.943 -3.940 -7.696 1.00 61.51 C ATOM 70 C VAL A 5 12.549 -5.149 -7.018 1.00 2.31 C ATOM 71 O VAL A 5 12.554 -6.246 -7.561 1.00 64.52 O ATOM 72 CB VAL A 5 12.890 -3.459 -8.805 1.00 21.23 C ATOM 73 CG1 VAL A 5 12.206 -2.470 -9.721 1.00 15.11 C ATOM 74 CG2 VAL A 5 14.144 -2.833 -8.220 1.00 43.14 C ATOM 0 H VAL A 5 12.462 -2.640 -6.145 1.00 52.02 H new ATOM 0 HA VAL A 5 10.987 -4.221 -8.138 1.00 61.51 H new ATOM 0 HB VAL A 5 13.173 -4.335 -9.388 1.00 21.23 H new ATOM 0 HG11 VAL A 5 12.903 -2.149 -10.495 1.00 15.11 H new ATOM 0 HG12 VAL A 5 11.341 -2.943 -10.185 1.00 15.11 H new ATOM 0 HG13 VAL A 5 11.881 -1.604 -9.144 1.00 15.11 H new ATOM 0 HG21 VAL A 5 14.796 -2.502 -9.028 1.00 43.14 H new ATOM 0 HG22 VAL A 5 13.870 -1.978 -7.601 1.00 43.14 H new ATOM 0 HG23 VAL A 5 14.668 -3.569 -7.610 1.00 43.14 H new ATOM 84 N PHE A 6 13.020 -4.909 -5.815 1.00 14.44 N ATOM 85 CA PHE A 6 13.742 -5.853 -4.987 1.00 2.52 C ATOM 86 C PHE A 6 14.792 -6.620 -5.761 1.00 72.31 C ATOM 87 O PHE A 6 14.699 -7.815 -5.956 1.00 3.24 O ATOM 88 CB PHE A 6 12.848 -6.770 -4.162 1.00 14.34 C ATOM 89 CG PHE A 6 13.528 -7.438 -2.955 1.00 51.15 C ATOM 90 CD1 PHE A 6 14.406 -8.506 -3.105 1.00 4.13 C ATOM 91 CD2 PHE A 6 13.243 -7.002 -1.671 1.00 61.45 C ATOM 92 CE1 PHE A 6 14.983 -9.113 -2.008 1.00 61.12 C ATOM 93 CE2 PHE A 6 13.816 -7.605 -0.567 1.00 41.35 C ATOM 94 CZ PHE A 6 14.688 -8.663 -0.736 1.00 71.20 C ATOM 0 H PHE A 6 12.904 -4.002 -5.363 1.00 14.44 H new ATOM 0 HA PHE A 6 14.269 -5.238 -4.258 1.00 2.52 H new ATOM 0 HB2 PHE A 6 11.995 -6.193 -3.804 1.00 14.34 H new ATOM 0 HB3 PHE A 6 12.455 -7.550 -4.814 1.00 14.34 H new ATOM 0 HD1 PHE A 6 14.640 -8.866 -4.096 1.00 4.13 H new ATOM 0 HD2 PHE A 6 12.561 -6.176 -1.530 1.00 61.45 H new ATOM 0 HE1 PHE A 6 15.665 -9.939 -2.144 1.00 61.12 H new ATOM 0 HE2 PHE A 6 13.582 -7.250 0.426 1.00 41.35 H new ATOM 0 HZ PHE A 6 15.138 -9.137 0.124 1.00 71.20 H new ATOM 104 N SER A 7 15.715 -5.897 -6.305 1.00 32.54 N ATOM 105 CA SER A 7 16.893 -6.508 -6.863 1.00 33.14 C ATOM 106 C SER A 7 17.958 -6.524 -5.755 1.00 64.13 C ATOM 107 O SER A 7 19.089 -6.917 -5.942 1.00 50.12 O ATOM 108 CB SER A 7 17.343 -5.709 -8.078 1.00 12.20 C ATOM 109 OG SER A 7 16.241 -5.507 -8.967 1.00 32.00 O ATOM 0 H SER A 7 15.683 -4.880 -6.379 1.00 32.54 H new ATOM 0 HA SER A 7 16.708 -7.528 -7.200 1.00 33.14 H new ATOM 0 HB2 SER A 7 17.747 -4.747 -7.762 1.00 12.20 H new ATOM 0 HB3 SER A 7 18.145 -6.237 -8.594 1.00 12.20 H new ATOM 0 HG SER A 7 16.539 -4.991 -9.745 1.00 32.00 H new ATOM 115 N CYS A 8 17.528 -6.034 -4.598 1.00 12.53 N ATOM 116 CA CYS A 8 18.274 -5.950 -3.344 1.00 13.21 C ATOM 117 C CYS A 8 19.563 -5.116 -3.451 1.00 51.53 C ATOM 118 O CYS A 8 20.380 -5.065 -2.532 1.00 63.33 O ATOM 119 CB CYS A 8 18.471 -7.336 -2.695 1.00 3.35 C ATOM 120 SG CYS A 8 18.872 -7.273 -0.924 1.00 33.44 S ATOM 0 H CYS A 8 16.584 -5.659 -4.503 1.00 12.53 H new ATOM 0 HA CYS A 8 17.652 -5.384 -2.651 1.00 13.21 H new ATOM 0 HB2 CYS A 8 17.562 -7.922 -2.830 1.00 3.35 H new ATOM 0 HB3 CYS A 8 19.269 -7.861 -3.219 1.00 3.35 H new ATOM 0 HG CYS A 8 17.829 -6.878 -0.257 1.00 33.44 H new ATOM 126 N ASP A 9 19.708 -4.445 -4.562 1.00 63.34 N ATOM 127 CA ASP A 9 20.779 -3.519 -4.779 1.00 63.22 C ATOM 128 C ASP A 9 20.568 -2.284 -3.971 1.00 42.22 C ATOM 129 O ASP A 9 19.467 -2.003 -3.551 1.00 50.05 O ATOM 130 CB ASP A 9 20.834 -3.101 -6.211 1.00 64.44 C ATOM 131 CG ASP A 9 21.301 -4.178 -7.140 1.00 34.14 C ATOM 132 OD1 ASP A 9 22.530 -4.297 -7.349 1.00 3.43 O ATOM 133 OD2 ASP A 9 20.467 -4.891 -7.714 1.00 44.52 O ATOM 0 H ASP A 9 19.071 -4.531 -5.354 1.00 63.34 H new ATOM 0 HA ASP A 9 21.703 -4.020 -4.491 1.00 63.22 H new ATOM 0 HB2 ASP A 9 19.842 -2.772 -6.521 1.00 64.44 H new ATOM 0 HB3 ASP A 9 21.498 -2.242 -6.303 1.00 64.44 H new ATOM 138 N ILE A 10 21.608 -1.537 -3.830 1.00 72.31 N ATOM 139 CA ILE A 10 21.619 -0.308 -3.066 1.00 3.31 C ATOM 140 C ILE A 10 20.760 0.825 -3.721 1.00 32.20 C ATOM 141 O ILE A 10 20.242 1.697 -3.024 1.00 4.44 O ATOM 142 CB ILE A 10 23.087 0.147 -2.837 1.00 42.14 C ATOM 143 CG1 ILE A 10 23.160 1.456 -2.035 1.00 63.24 C ATOM 144 CG2 ILE A 10 23.820 0.262 -4.173 1.00 24.53 C ATOM 145 CD1 ILE A 10 24.569 1.919 -1.718 1.00 31.53 C ATOM 0 H ILE A 10 22.510 -1.760 -4.251 1.00 72.31 H new ATOM 0 HA ILE A 10 21.151 -0.510 -2.103 1.00 3.31 H new ATOM 0 HB ILE A 10 23.588 -0.613 -2.238 1.00 42.14 H new ATOM 0 HG12 ILE A 10 22.650 2.240 -2.595 1.00 63.24 H new ATOM 0 HG13 ILE A 10 22.614 1.326 -1.100 1.00 63.24 H new ATOM 0 HG21 ILE A 10 24.847 0.582 -3.998 1.00 24.53 H new ATOM 0 HG22 ILE A 10 23.821 -0.707 -4.672 1.00 24.53 H new ATOM 0 HG23 ILE A 10 23.315 0.994 -4.803 1.00 24.53 H new ATOM 0 HD11 ILE A 10 24.527 2.849 -1.151 1.00 31.53 H new ATOM 0 HD12 ILE A 10 25.079 1.157 -1.129 1.00 31.53 H new ATOM 0 HD13 ILE A 10 25.115 2.085 -2.647 1.00 31.53 H new ATOM 157 N LYS A 11 20.634 0.835 -5.047 1.00 63.35 N ATOM 158 CA LYS A 11 19.767 1.833 -5.692 1.00 45.22 C ATOM 159 C LYS A 11 18.473 1.239 -6.194 1.00 51.22 C ATOM 160 O LYS A 11 17.479 1.949 -6.347 1.00 12.11 O ATOM 161 CB LYS A 11 20.464 2.654 -6.795 1.00 70.01 C ATOM 162 CG LYS A 11 21.186 3.908 -6.311 1.00 15.44 C ATOM 163 CD LYS A 11 22.327 3.610 -5.363 1.00 71.22 C ATOM 164 CE LYS A 11 22.996 4.889 -4.880 1.00 21.41 C ATOM 165 NZ LYS A 11 23.525 5.699 -5.996 1.00 74.02 N ATOM 0 H LYS A 11 21.102 0.189 -5.682 1.00 63.35 H new ATOM 0 HA LYS A 11 19.526 2.537 -4.896 1.00 45.22 H new ATOM 0 HB2 LYS A 11 21.184 2.013 -7.303 1.00 70.01 H new ATOM 0 HB3 LYS A 11 19.719 2.946 -7.535 1.00 70.01 H new ATOM 0 HG2 LYS A 11 21.571 4.453 -7.173 1.00 15.44 H new ATOM 0 HG3 LYS A 11 20.470 4.562 -5.814 1.00 15.44 H new ATOM 0 HD2 LYS A 11 21.954 3.047 -4.507 1.00 71.22 H new ATOM 0 HD3 LYS A 11 23.062 2.979 -5.863 1.00 71.22 H new ATOM 0 HE2 LYS A 11 22.277 5.481 -4.313 1.00 21.41 H new ATOM 0 HE3 LYS A 11 23.809 4.637 -4.199 1.00 21.41 H new ATOM 0 HZ1 LYS A 11 24.169 6.425 -5.623 1.00 74.02 H new ATOM 0 HZ2 LYS A 11 24.042 5.084 -6.657 1.00 74.02 H new ATOM 0 HZ3 LYS A 11 22.737 6.159 -6.495 1.00 74.02 H new ATOM 179 N LYS A 12 18.475 -0.048 -6.464 1.00 35.42 N ATOM 180 CA LYS A 12 17.253 -0.723 -6.888 1.00 73.10 C ATOM 181 C LYS A 12 16.336 -0.845 -5.694 1.00 53.12 C ATOM 182 O LYS A 12 15.164 -0.475 -5.735 1.00 13.33 O ATOM 183 CB LYS A 12 17.553 -2.121 -7.405 1.00 20.34 C ATOM 184 CG LYS A 12 18.474 -2.194 -8.609 1.00 61.53 C ATOM 185 CD LYS A 12 17.822 -1.639 -9.851 1.00 43.34 C ATOM 186 CE LYS A 12 18.666 -1.943 -11.069 1.00 44.13 C ATOM 187 NZ LYS A 12 18.002 -1.528 -12.318 1.00 34.14 N ATOM 0 H LYS A 12 19.297 -0.649 -6.401 1.00 35.42 H new ATOM 0 HA LYS A 12 16.792 -0.143 -7.687 1.00 73.10 H new ATOM 0 HB2 LYS A 12 17.997 -2.700 -6.595 1.00 20.34 H new ATOM 0 HB3 LYS A 12 16.610 -2.603 -7.662 1.00 20.34 H new ATOM 0 HG2 LYS A 12 19.389 -1.639 -8.400 1.00 61.53 H new ATOM 0 HG3 LYS A 12 18.763 -3.231 -8.783 1.00 61.53 H new ATOM 0 HD2 LYS A 12 16.828 -2.071 -9.972 1.00 43.34 H new ATOM 0 HD3 LYS A 12 17.691 -0.562 -9.751 1.00 43.34 H new ATOM 0 HE2 LYS A 12 19.625 -1.433 -10.982 1.00 44.13 H new ATOM 0 HE3 LYS A 12 18.875 -3.012 -11.107 1.00 44.13 H new ATOM 0 HZ1 LYS A 12 18.614 -1.754 -13.128 1.00 34.14 H new ATOM 0 HZ2 LYS A 12 17.098 -2.033 -12.415 1.00 34.14 H new ATOM 0 HZ3 LYS A 12 17.825 -0.503 -12.293 1.00 34.14 H new ATOM 201 N GLU A 13 16.884 -1.382 -4.651 1.00 1.51 N ATOM 202 CA GLU A 13 16.244 -1.540 -3.440 1.00 51.24 C ATOM 203 C GLU A 13 16.939 -0.634 -2.408 1.00 43.40 C ATOM 204 O GLU A 13 17.656 0.293 -2.789 1.00 55.21 O ATOM 205 CB GLU A 13 16.390 -2.985 -3.083 1.00 75.12 C ATOM 206 CG GLU A 13 15.083 -3.651 -2.810 1.00 63.41 C ATOM 207 CD GLU A 13 14.495 -3.228 -1.503 1.00 33.30 C ATOM 208 OE1 GLU A 13 14.263 -2.027 -1.310 1.00 43.11 O ATOM 209 OE2 GLU A 13 14.271 -4.083 -0.662 1.00 73.54 O ATOM 0 H GLU A 13 17.842 -1.732 -4.650 1.00 1.51 H new ATOM 0 HA GLU A 13 15.189 -1.266 -3.472 1.00 51.24 H new ATOM 0 HB2 GLU A 13 16.894 -3.506 -3.897 1.00 75.12 H new ATOM 0 HB3 GLU A 13 17.028 -3.074 -2.204 1.00 75.12 H new ATOM 0 HG2 GLU A 13 14.384 -3.418 -3.613 1.00 63.41 H new ATOM 0 HG3 GLU A 13 15.221 -4.732 -2.811 1.00 63.41 H new ATOM 216 N GLY A 14 16.690 -0.855 -1.151 1.00 45.42 N ATOM 217 CA GLY A 14 17.385 -0.132 -0.114 1.00 63.34 C ATOM 218 C GLY A 14 16.423 0.389 0.908 1.00 22.30 C ATOM 219 O GLY A 14 16.548 1.535 1.367 1.00 11.11 O ATOM 0 H GLY A 14 16.008 -1.533 -0.812 1.00 45.42 H new ATOM 0 HA2 GLY A 14 18.113 -0.786 0.366 1.00 63.34 H new ATOM 0 HA3 GLY A 14 17.941 0.697 -0.552 1.00 63.34 H new ATOM 223 N LYS A 15 15.532 -0.487 1.346 1.00 15.21 N ATOM 224 CA LYS A 15 14.387 -0.144 2.192 1.00 71.04 C ATOM 225 C LYS A 15 13.502 -1.411 2.291 1.00 55.01 C ATOM 226 O LYS A 15 13.880 -2.415 1.731 1.00 21.44 O ATOM 227 CB LYS A 15 13.603 1.058 1.577 1.00 23.15 C ATOM 228 CG LYS A 15 12.876 0.783 0.273 1.00 62.24 C ATOM 229 CD LYS A 15 12.203 2.044 -0.240 1.00 2.35 C ATOM 230 CE LYS A 15 11.299 1.762 -1.429 1.00 64.24 C ATOM 231 NZ LYS A 15 10.158 0.911 -1.048 1.00 4.31 N ATOM 0 H LYS A 15 15.581 -1.481 1.121 1.00 15.21 H new ATOM 0 HA LYS A 15 14.707 0.166 3.187 1.00 71.04 H new ATOM 0 HB2 LYS A 15 12.874 1.404 2.310 1.00 23.15 H new ATOM 0 HB3 LYS A 15 14.303 1.877 1.413 1.00 23.15 H new ATOM 0 HG2 LYS A 15 13.581 0.412 -0.471 1.00 62.24 H new ATOM 0 HG3 LYS A 15 12.131 0.002 0.424 1.00 62.24 H new ATOM 0 HD2 LYS A 15 11.618 2.495 0.562 1.00 2.35 H new ATOM 0 HD3 LYS A 15 12.964 2.770 -0.527 1.00 2.35 H new ATOM 0 HE2 LYS A 15 10.932 2.703 -1.840 1.00 64.24 H new ATOM 0 HE3 LYS A 15 11.873 1.273 -2.216 1.00 64.24 H new ATOM 0 HZ1 LYS A 15 9.363 1.085 -1.696 1.00 4.31 H new ATOM 0 HZ2 LYS A 15 10.437 -0.089 -1.104 1.00 4.31 H new ATOM 0 HZ3 LYS A 15 9.867 1.136 -0.075 1.00 4.31 H new ATOM 245 N PRO A 16 12.356 -1.415 3.034 1.00 72.01 N ATOM 246 CA PRO A 16 11.492 -2.605 3.129 1.00 54.32 C ATOM 247 C PRO A 16 10.738 -2.881 1.842 1.00 74.02 C ATOM 248 O PRO A 16 9.798 -2.152 1.487 1.00 22.42 O ATOM 249 CB PRO A 16 10.494 -2.264 4.244 1.00 15.44 C ATOM 250 CG PRO A 16 10.976 -0.990 4.850 1.00 2.25 C ATOM 251 CD PRO A 16 11.818 -0.310 3.823 1.00 51.34 C ATOM 0 HA PRO A 16 12.084 -3.499 3.326 1.00 54.32 H new ATOM 0 HB2 PRO A 16 9.486 -2.149 3.844 1.00 15.44 H new ATOM 0 HB3 PRO A 16 10.453 -3.059 4.988 1.00 15.44 H new ATOM 0 HG2 PRO A 16 10.136 -0.359 5.140 1.00 2.25 H new ATOM 0 HG3 PRO A 16 11.553 -1.187 5.753 1.00 2.25 H new ATOM 0 HD2 PRO A 16 11.229 0.372 3.209 1.00 51.34 H new ATOM 0 HD3 PRO A 16 12.612 0.279 4.282 1.00 51.34 H new ATOM 259 N CYS A 17 11.145 -3.891 1.134 1.00 71.31 N ATOM 260 CA CYS A 17 10.493 -4.244 -0.076 1.00 54.11 C ATOM 261 C CYS A 17 10.203 -5.741 -0.134 1.00 71.41 C ATOM 262 O CYS A 17 10.289 -6.439 0.883 1.00 33.53 O ATOM 263 CB CYS A 17 11.255 -3.730 -1.286 1.00 21.20 C ATOM 264 SG CYS A 17 11.465 -1.938 -1.274 1.00 5.32 S ATOM 0 H CYS A 17 11.935 -4.487 1.383 1.00 71.31 H new ATOM 0 HA CYS A 17 9.523 -3.748 -0.099 1.00 54.11 H new ATOM 0 HB2 CYS A 17 12.235 -4.205 -1.321 1.00 21.20 H new ATOM 0 HB3 CYS A 17 10.726 -4.023 -2.193 1.00 21.20 H new ATOM 0 HG CYS A 17 12.711 -1.649 -1.044 1.00 5.32 H new ATOM 270 N LYS A 18 9.810 -6.211 -1.299 1.00 24.33 N ATOM 271 CA LYS A 18 9.312 -7.597 -1.463 1.00 21.54 C ATOM 272 C LYS A 18 10.364 -8.594 -1.949 1.00 63.00 C ATOM 273 O LYS A 18 10.699 -8.589 -3.117 1.00 42.33 O ATOM 274 CB LYS A 18 8.076 -7.627 -2.387 1.00 21.12 C ATOM 275 CG LYS A 18 7.999 -6.479 -3.376 1.00 23.01 C ATOM 276 CD LYS A 18 9.236 -6.353 -4.247 1.00 2.44 C ATOM 277 CE LYS A 18 9.429 -4.936 -4.680 1.00 14.45 C ATOM 278 NZ LYS A 18 8.356 -4.529 -5.636 1.00 73.42 N ATOM 0 H LYS A 18 9.819 -5.666 -2.161 1.00 24.33 H new ATOM 0 HA LYS A 18 9.034 -7.925 -0.461 1.00 21.54 H new ATOM 0 HB2 LYS A 18 8.075 -8.566 -2.940 1.00 21.12 H new ATOM 0 HB3 LYS A 18 7.177 -7.619 -1.770 1.00 21.12 H new ATOM 0 HG2 LYS A 18 7.126 -6.616 -4.014 1.00 23.01 H new ATOM 0 HG3 LYS A 18 7.851 -5.547 -2.830 1.00 23.01 H new ATOM 0 HD2 LYS A 18 10.112 -6.694 -3.696 1.00 2.44 H new ATOM 0 HD3 LYS A 18 9.139 -6.997 -5.121 1.00 2.44 H new ATOM 0 HE2 LYS A 18 9.417 -4.279 -3.810 1.00 14.45 H new ATOM 0 HE3 LYS A 18 10.405 -4.824 -5.151 1.00 14.45 H new ATOM 0 HZ1 LYS A 18 8.788 -4.125 -6.491 1.00 73.42 H new ATOM 0 HZ2 LYS A 18 7.788 -5.361 -5.895 1.00 73.42 H new ATOM 0 HZ3 LYS A 18 7.744 -3.818 -5.188 1.00 73.42 H new ATOM 292 N PRO A 19 10.906 -9.460 -1.063 1.00 14.43 N ATOM 293 CA PRO A 19 11.920 -10.454 -1.442 1.00 45.11 C ATOM 294 C PRO A 19 11.457 -11.340 -2.596 1.00 64.45 C ATOM 295 O PRO A 19 10.676 -12.276 -2.413 1.00 52.21 O ATOM 296 CB PRO A 19 12.128 -11.281 -0.173 1.00 1.31 C ATOM 297 CG PRO A 19 10.978 -10.940 0.706 1.00 2.44 C ATOM 298 CD PRO A 19 10.594 -9.541 0.368 1.00 14.45 C ATOM 0 HA PRO A 19 12.835 -9.979 -1.796 1.00 45.11 H new ATOM 0 HB2 PRO A 19 12.150 -12.348 -0.397 1.00 1.31 H new ATOM 0 HB3 PRO A 19 13.076 -11.036 0.306 1.00 1.31 H new ATOM 0 HG2 PRO A 19 10.145 -11.623 0.539 1.00 2.44 H new ATOM 0 HG3 PRO A 19 11.254 -11.024 1.757 1.00 2.44 H new ATOM 0 HD2 PRO A 19 9.539 -9.352 0.564 1.00 14.45 H new ATOM 0 HD3 PRO A 19 11.161 -8.813 0.948 1.00 14.45 H new ATOM 306 N LYS A 20 11.893 -10.988 -3.770 1.00 33.51 N ATOM 307 CA LYS A 20 11.533 -11.655 -4.979 1.00 74.23 C ATOM 308 C LYS A 20 12.726 -12.435 -5.458 1.00 53.13 C ATOM 309 O LYS A 20 13.775 -11.858 -5.738 1.00 20.32 O ATOM 310 CB LYS A 20 11.115 -10.611 -6.016 1.00 62.24 C ATOM 311 CG LYS A 20 10.680 -11.178 -7.357 1.00 15.41 C ATOM 312 CD LYS A 20 10.266 -10.074 -8.323 1.00 21.42 C ATOM 313 CE LYS A 20 11.427 -9.143 -8.652 1.00 33.22 C ATOM 314 NZ LYS A 20 11.036 -8.075 -9.588 1.00 64.32 N ATOM 0 H LYS A 20 12.529 -10.203 -3.913 1.00 33.51 H new ATOM 0 HA LYS A 20 10.698 -12.337 -4.818 1.00 74.23 H new ATOM 0 HB2 LYS A 20 10.296 -10.020 -5.605 1.00 62.24 H new ATOM 0 HB3 LYS A 20 11.949 -9.929 -6.180 1.00 62.24 H new ATOM 0 HG2 LYS A 20 11.496 -11.755 -7.791 1.00 15.41 H new ATOM 0 HG3 LYS A 20 9.847 -11.865 -7.210 1.00 15.41 H new ATOM 0 HD2 LYS A 20 9.886 -10.520 -9.242 1.00 21.42 H new ATOM 0 HD3 LYS A 20 9.450 -9.497 -7.887 1.00 21.42 H new ATOM 0 HE2 LYS A 20 11.805 -8.697 -7.732 1.00 33.22 H new ATOM 0 HE3 LYS A 20 12.243 -9.722 -9.084 1.00 33.22 H new ATOM 0 HZ1 LYS A 20 11.459 -8.258 -10.520 1.00 64.32 H new ATOM 0 HZ2 LYS A 20 10.000 -8.053 -9.676 1.00 64.32 H new ATOM 0 HZ3 LYS A 20 11.372 -7.159 -9.229 1.00 64.32 H new ATOM 328 N GLY A 21 12.589 -13.727 -5.489 1.00 34.22 N ATOM 329 CA GLY A 21 13.679 -14.585 -5.867 1.00 62.44 C ATOM 330 C GLY A 21 14.310 -15.171 -4.638 1.00 55.04 C ATOM 331 O GLY A 21 14.936 -16.223 -4.682 1.00 73.32 O ATOM 0 H GLY A 21 11.725 -14.217 -5.255 1.00 34.22 H new ATOM 0 HA2 GLY A 21 13.319 -15.382 -6.518 1.00 62.44 H new ATOM 0 HA3 GLY A 21 14.419 -14.021 -6.434 1.00 62.44 H new ATOM 335 N GLU A 22 14.111 -14.489 -3.535 1.00 64.55 N ATOM 336 CA GLU A 22 14.618 -14.903 -2.265 1.00 12.51 C ATOM 337 C GLU A 22 13.594 -15.786 -1.602 1.00 4.04 C ATOM 338 O GLU A 22 12.406 -15.427 -1.516 1.00 64.02 O ATOM 339 CB GLU A 22 14.893 -13.694 -1.386 1.00 22.32 C ATOM 340 CG GLU A 22 15.903 -12.715 -1.956 1.00 73.34 C ATOM 341 CD GLU A 22 17.253 -13.339 -2.157 1.00 50.53 C ATOM 342 OE1 GLU A 22 18.023 -13.441 -1.180 1.00 42.22 O ATOM 343 OE2 GLU A 22 17.580 -13.739 -3.291 1.00 20.35 O ATOM 0 H GLU A 22 13.582 -13.617 -3.503 1.00 64.55 H new ATOM 0 HA GLU A 22 15.551 -15.448 -2.407 1.00 12.51 H new ATOM 0 HB2 GLU A 22 13.955 -13.167 -1.211 1.00 22.32 H new ATOM 0 HB3 GLU A 22 15.250 -14.040 -0.416 1.00 22.32 H new ATOM 0 HG2 GLU A 22 15.537 -12.333 -2.909 1.00 73.34 H new ATOM 0 HG3 GLU A 22 15.996 -11.861 -1.285 1.00 73.34 H new ATOM 350 N LYS A 23 14.030 -16.924 -1.168 1.00 32.42 N ATOM 351 CA LYS A 23 13.169 -17.879 -0.512 1.00 22.44 C ATOM 352 C LYS A 23 13.287 -17.761 0.995 1.00 60.42 C ATOM 353 O LYS A 23 12.313 -17.959 1.722 1.00 5.24 O ATOM 354 CB LYS A 23 13.556 -19.294 -0.920 1.00 21.44 C ATOM 355 CG LYS A 23 13.292 -19.652 -2.376 1.00 15.51 C ATOM 356 CD LYS A 23 13.913 -21.006 -2.728 1.00 35.22 C ATOM 357 CE LYS A 23 13.458 -22.113 -1.788 1.00 34.23 C ATOM 358 NZ LYS A 23 14.100 -23.403 -2.093 1.00 71.54 N ATOM 0 H LYS A 23 15.000 -17.228 -1.255 1.00 32.42 H new ATOM 0 HA LYS A 23 12.142 -17.669 -0.812 1.00 22.44 H new ATOM 0 HB2 LYS A 23 14.618 -19.435 -0.716 1.00 21.44 H new ATOM 0 HB3 LYS A 23 13.014 -19.997 -0.287 1.00 21.44 H new ATOM 0 HG2 LYS A 23 12.218 -19.682 -2.558 1.00 15.51 H new ATOM 0 HG3 LYS A 23 13.704 -18.879 -3.025 1.00 15.51 H new ATOM 0 HD2 LYS A 23 13.647 -21.270 -3.752 1.00 35.22 H new ATOM 0 HD3 LYS A 23 14.999 -20.925 -2.691 1.00 35.22 H new ATOM 0 HE2 LYS A 23 13.685 -21.830 -0.760 1.00 34.23 H new ATOM 0 HE3 LYS A 23 12.376 -22.223 -1.856 1.00 34.23 H new ATOM 0 HZ1 LYS A 23 13.760 -24.126 -1.427 1.00 71.54 H new ATOM 0 HZ2 LYS A 23 13.863 -23.688 -3.065 1.00 71.54 H new ATOM 0 HZ3 LYS A 23 15.132 -23.307 -2.002 1.00 71.54 H new ATOM 372 N LYS A 24 14.470 -17.403 1.458 1.00 23.23 N ATOM 373 CA LYS A 24 14.755 -17.399 2.887 1.00 71.13 C ATOM 374 C LYS A 24 14.096 -16.216 3.600 1.00 50.14 C ATOM 375 O LYS A 24 13.913 -16.225 4.813 1.00 12.03 O ATOM 376 CB LYS A 24 16.267 -17.440 3.127 1.00 20.50 C ATOM 377 CG LYS A 24 16.661 -17.669 4.576 1.00 13.32 C ATOM 378 CD LYS A 24 18.152 -17.860 4.717 1.00 41.33 C ATOM 379 CE LYS A 24 18.524 -18.188 6.146 1.00 52.30 C ATOM 380 NZ LYS A 24 19.973 -18.384 6.304 1.00 31.12 N ATOM 0 H LYS A 24 15.250 -17.111 0.869 1.00 23.23 H new ATOM 0 HA LYS A 24 14.318 -18.299 3.320 1.00 71.13 H new ATOM 0 HB2 LYS A 24 16.699 -18.232 2.515 1.00 20.50 H new ATOM 0 HB3 LYS A 24 16.703 -16.500 2.788 1.00 20.50 H new ATOM 0 HG2 LYS A 24 16.343 -16.819 5.180 1.00 13.32 H new ATOM 0 HG3 LYS A 24 16.142 -18.547 4.962 1.00 13.32 H new ATOM 0 HD2 LYS A 24 18.483 -18.662 4.058 1.00 41.33 H new ATOM 0 HD3 LYS A 24 18.670 -16.954 4.401 1.00 41.33 H new ATOM 0 HE2 LYS A 24 18.193 -17.382 6.801 1.00 52.30 H new ATOM 0 HE3 LYS A 24 17.999 -19.090 6.460 1.00 52.30 H new ATOM 0 HZ1 LYS A 24 20.187 -18.607 7.297 1.00 31.12 H new ATOM 0 HZ2 LYS A 24 20.285 -19.169 5.698 1.00 31.12 H new ATOM 0 HZ3 LYS A 24 20.473 -17.515 6.029 1.00 31.12 H new ATOM 394 N CYS A 25 13.730 -15.225 2.859 1.00 62.51 N ATOM 395 CA CYS A 25 13.053 -14.105 3.418 1.00 73.35 C ATOM 396 C CYS A 25 11.737 -13.910 2.696 1.00 11.03 C ATOM 397 O CYS A 25 11.656 -14.126 1.484 1.00 0.22 O ATOM 398 CB CYS A 25 13.943 -12.862 3.373 1.00 21.13 C ATOM 399 SG CYS A 25 14.651 -12.472 1.768 1.00 61.13 S ATOM 0 H CYS A 25 13.891 -15.169 1.853 1.00 62.51 H new ATOM 0 HA CYS A 25 12.833 -14.286 4.470 1.00 73.35 H new ATOM 0 HB2 CYS A 25 13.358 -12.006 3.710 1.00 21.13 H new ATOM 0 HB3 CYS A 25 14.756 -12.993 4.087 1.00 21.13 H new ATOM 0 HG CYS A 25 15.786 -11.860 1.932 1.00 61.13 H new ATOM 405 N THR A 26 10.687 -13.620 3.432 1.00 32.11 N ATOM 406 CA THR A 26 9.373 -13.398 2.863 1.00 61.23 C ATOM 407 C THR A 26 8.583 -12.413 3.742 1.00 30.31 C ATOM 408 O THR A 26 8.480 -12.609 4.950 1.00 71.20 O ATOM 409 CB THR A 26 8.600 -14.743 2.733 1.00 3.11 C ATOM 410 OG1 THR A 26 9.378 -15.669 1.937 1.00 34.44 O ATOM 411 CG2 THR A 26 7.255 -14.533 2.062 1.00 21.31 C ATOM 0 H THR A 26 10.719 -13.531 4.448 1.00 32.11 H new ATOM 0 HA THR A 26 9.490 -12.971 1.867 1.00 61.23 H new ATOM 0 HB THR A 26 8.437 -15.143 3.734 1.00 3.11 H new ATOM 0 HG1 THR A 26 8.894 -16.517 1.855 1.00 34.44 H new ATOM 0 HG21 THR A 26 6.735 -15.488 1.983 1.00 21.31 H new ATOM 0 HG22 THR A 26 6.657 -13.842 2.655 1.00 21.31 H new ATOM 0 HG23 THR A 26 7.406 -14.119 1.065 1.00 21.31 H new ATOM 419 N GLY A 27 8.072 -11.354 3.138 1.00 2.24 N ATOM 420 CA GLY A 27 7.310 -10.361 3.866 1.00 63.03 C ATOM 421 C GLY A 27 7.829 -8.973 3.577 1.00 52.43 C ATOM 422 O GLY A 27 8.287 -8.706 2.457 1.00 4.10 O ATOM 0 H GLY A 27 8.173 -11.162 2.141 1.00 2.24 H new ATOM 0 HA2 GLY A 27 6.258 -10.427 3.588 1.00 63.03 H new ATOM 0 HA3 GLY A 27 7.370 -10.562 4.936 1.00 63.03 H new ATOM 426 N GLY A 28 7.769 -8.106 4.557 1.00 35.24 N ATOM 427 CA GLY A 28 8.294 -6.768 4.418 1.00 23.35 C ATOM 428 C GLY A 28 9.725 -6.739 4.881 1.00 14.01 C ATOM 429 O GLY A 28 10.009 -6.538 6.065 1.00 11.51 O ATOM 0 H GLY A 28 7.358 -8.305 5.469 1.00 35.24 H new ATOM 0 HA2 GLY A 28 8.231 -6.447 3.378 1.00 23.35 H new ATOM 0 HA3 GLY A 28 7.697 -6.069 5.004 1.00 23.35 H new ATOM 433 N TRP A 29 10.621 -6.963 3.971 1.00 22.41 N ATOM 434 CA TRP A 29 12.010 -7.088 4.295 1.00 52.20 C ATOM 435 C TRP A 29 12.821 -6.005 3.643 1.00 60.22 C ATOM 436 O TRP A 29 12.739 -5.785 2.447 1.00 64.35 O ATOM 437 CB TRP A 29 12.527 -8.489 3.934 1.00 65.45 C ATOM 438 CG TRP A 29 12.115 -9.577 4.924 1.00 42.53 C ATOM 439 CD1 TRP A 29 10.857 -9.921 5.260 1.00 4.21 C ATOM 440 CD2 TRP A 29 12.969 -10.455 5.692 1.00 13.15 C ATOM 441 NE1 TRP A 29 10.850 -10.937 6.169 1.00 43.25 N ATOM 442 CE2 TRP A 29 12.130 -11.290 6.452 1.00 32.22 C ATOM 443 CE3 TRP A 29 14.347 -10.619 5.811 1.00 11.40 C ATOM 444 CZ2 TRP A 29 12.623 -12.267 7.314 1.00 53.13 C ATOM 445 CZ3 TRP A 29 14.837 -11.589 6.667 1.00 30.22 C ATOM 446 CH2 TRP A 29 13.977 -12.401 7.405 1.00 22.20 C ATOM 0 H TRP A 29 10.410 -7.065 2.978 1.00 22.41 H new ATOM 0 HA TRP A 29 12.123 -6.964 5.372 1.00 52.20 H new ATOM 0 HB2 TRP A 29 12.160 -8.756 2.943 1.00 65.45 H new ATOM 0 HB3 TRP A 29 13.615 -8.459 3.874 1.00 65.45 H new ATOM 0 HD1 TRP A 29 9.969 -9.453 4.861 1.00 4.21 H new ATOM 0 HE1 TRP A 29 10.016 -11.364 6.572 1.00 43.25 H new ATOM 0 HE3 TRP A 29 15.023 -9.998 5.243 1.00 11.40 H new ATOM 0 HZ2 TRP A 29 11.958 -12.895 7.889 1.00 53.13 H new ATOM 0 HZ3 TRP A 29 15.905 -11.720 6.765 1.00 30.22 H new ATOM 0 HH2 TRP A 29 14.391 -13.151 8.062 1.00 22.20 H new ATOM 457 N ARG A 30 13.566 -5.320 4.455 1.00 24.30 N ATOM 458 CA ARG A 30 14.422 -4.247 4.031 1.00 24.30 C ATOM 459 C ARG A 30 15.634 -4.794 3.353 1.00 62.23 C ATOM 460 O ARG A 30 16.342 -5.591 3.951 1.00 74.05 O ATOM 461 CB ARG A 30 14.946 -3.461 5.258 1.00 65.32 C ATOM 462 CG ARG A 30 13.920 -2.741 6.128 1.00 21.40 C ATOM 463 CD ARG A 30 14.617 -2.203 7.377 1.00 40.41 C ATOM 464 NE ARG A 30 13.787 -1.310 8.190 1.00 73.02 N ATOM 465 CZ ARG A 30 13.747 -1.322 9.543 1.00 22.44 C ATOM 466 NH1 ARG A 30 14.433 -2.230 10.238 1.00 11.21 N ATOM 467 NH2 ARG A 30 13.037 -0.414 10.190 1.00 74.34 N ATOM 0 H ARG A 30 13.599 -5.494 5.459 1.00 24.30 H new ATOM 0 HA ARG A 30 13.839 -3.610 3.365 1.00 24.30 H new ATOM 0 HB2 ARG A 30 15.495 -4.156 5.893 1.00 65.32 H new ATOM 0 HB3 ARG A 30 15.662 -2.721 4.902 1.00 65.32 H new ATOM 0 HG2 ARG A 30 13.461 -1.924 5.571 1.00 21.40 H new ATOM 0 HG3 ARG A 30 13.119 -3.424 6.409 1.00 21.40 H new ATOM 0 HD2 ARG A 30 14.936 -3.044 7.992 1.00 40.41 H new ATOM 0 HD3 ARG A 30 15.518 -1.669 7.075 1.00 40.41 H new ATOM 0 HE ARG A 30 13.199 -0.633 7.703 1.00 73.02 H new ATOM 0 HH11 ARG A 30 14.996 -2.926 9.750 1.00 11.21 H new ATOM 0 HH12 ARG A 30 14.394 -2.228 11.257 1.00 11.21 H new ATOM 0 HH21 ARG A 30 12.520 0.295 9.670 1.00 74.34 H new ATOM 0 HH22 ARG A 30 13.006 -0.422 11.210 1.00 74.34 H new ATOM 481 N CYS A 31 15.874 -4.442 2.117 1.00 51.12 N ATOM 482 CA CYS A 31 17.198 -4.649 1.624 1.00 31.34 C ATOM 483 C CYS A 31 18.000 -3.601 2.286 1.00 74.14 C ATOM 484 O CYS A 31 17.798 -2.381 2.054 1.00 20.12 O ATOM 485 CB CYS A 31 17.320 -4.578 0.122 1.00 33.41 C ATOM 486 SG CYS A 31 16.464 -5.896 -0.685 1.00 10.44 S ATOM 0 H CYS A 31 15.205 -4.032 1.466 1.00 51.12 H new ATOM 0 HA CYS A 31 17.538 -5.660 1.850 1.00 31.34 H new ATOM 0 HB2 CYS A 31 16.925 -3.624 -0.227 1.00 33.41 H new ATOM 0 HB3 CYS A 31 18.373 -4.608 -0.156 1.00 33.41 H new ATOM 0 HG CYS A 31 15.195 -5.619 -0.742 1.00 10.44 H new ATOM 492 N LYS A 32 18.788 -4.049 3.194 1.00 22.44 N ATOM 493 CA LYS A 32 19.515 -3.215 4.042 1.00 54.34 C ATOM 494 C LYS A 32 20.962 -3.486 3.786 1.00 14.30 C ATOM 495 O LYS A 32 21.538 -4.395 4.395 1.00 32.51 O ATOM 496 CB LYS A 32 19.073 -3.521 5.488 1.00 32.23 C ATOM 497 CG LYS A 32 19.471 -2.544 6.610 1.00 51.10 C ATOM 498 CD LYS A 32 20.967 -2.485 6.884 1.00 34.01 C ATOM 499 CE LYS A 32 21.273 -1.677 8.139 1.00 54.31 C ATOM 500 NZ LYS A 32 20.720 -0.304 8.085 1.00 14.15 N ATOM 0 H LYS A 32 18.941 -5.043 3.363 1.00 22.44 H new ATOM 0 HA LYS A 32 19.341 -2.153 3.871 1.00 54.34 H new ATOM 0 HB2 LYS A 32 17.986 -3.601 5.491 1.00 32.23 H new ATOM 0 HB3 LYS A 32 19.465 -4.503 5.752 1.00 32.23 H new ATOM 0 HG2 LYS A 32 19.121 -1.545 6.348 1.00 51.10 H new ATOM 0 HG3 LYS A 32 18.956 -2.832 7.527 1.00 51.10 H new ATOM 0 HD2 LYS A 32 21.358 -3.496 6.997 1.00 34.01 H new ATOM 0 HD3 LYS A 32 21.477 -2.040 6.030 1.00 34.01 H new ATOM 0 HE2 LYS A 32 20.865 -2.194 9.007 1.00 54.31 H new ATOM 0 HE3 LYS A 32 22.353 -1.624 8.277 1.00 54.31 H new ATOM 0 HZ1 LYS A 32 21.096 0.253 8.878 1.00 14.15 H new ATOM 0 HZ2 LYS A 32 20.992 0.145 7.187 1.00 14.15 H new ATOM 0 HZ3 LYS A 32 19.683 -0.345 8.152 1.00 14.15 H new ATOM 514 N ILE A 33 21.428 -2.829 2.691 1.00 42.21 N ATOM 515 CA ILE A 33 22.830 -2.721 2.153 1.00 10.14 C ATOM 516 C ILE A 33 23.750 -3.960 2.227 1.00 32.10 C ATOM 517 O ILE A 33 24.948 -3.882 1.900 1.00 34.45 O ATOM 518 CB ILE A 33 23.563 -1.430 2.610 1.00 55.33 C ATOM 519 CG1 ILE A 33 23.592 -1.295 4.140 1.00 21.52 C ATOM 520 CG2 ILE A 33 22.917 -0.204 1.962 1.00 4.52 C ATOM 521 CD1 ILE A 33 24.326 -0.063 4.633 1.00 4.22 C ATOM 0 H ILE A 33 20.779 -2.310 2.100 1.00 42.21 H new ATOM 0 HA ILE A 33 22.622 -2.656 1.085 1.00 10.14 H new ATOM 0 HB ILE A 33 24.600 -1.499 2.281 1.00 55.33 H new ATOM 0 HG12 ILE A 33 22.568 -1.269 4.512 1.00 21.52 H new ATOM 0 HG13 ILE A 33 24.063 -2.181 4.565 1.00 21.52 H new ATOM 0 HG21 ILE A 33 23.437 0.697 2.288 1.00 4.52 H new ATOM 0 HG22 ILE A 33 22.983 -0.289 0.877 1.00 4.52 H new ATOM 0 HG23 ILE A 33 21.870 -0.145 2.258 1.00 4.52 H new ATOM 0 HD11 ILE A 33 24.303 -0.038 5.722 1.00 4.22 H new ATOM 0 HD12 ILE A 33 25.361 -0.095 4.292 1.00 4.22 H new ATOM 0 HD13 ILE A 33 23.842 0.831 4.239 1.00 4.22 H new ATOM 533 N LYS A 34 23.206 -5.061 2.622 1.00 53.15 N ATOM 534 CA LYS A 34 23.888 -6.311 2.706 1.00 13.31 C ATOM 535 C LYS A 34 22.926 -7.357 2.246 1.00 1.21 C ATOM 536 O LYS A 34 23.190 -8.117 1.298 1.00 2.25 O ATOM 537 CB LYS A 34 24.240 -6.651 4.160 1.00 55.32 C ATOM 538 CG LYS A 34 25.097 -5.655 4.905 1.00 21.40 C ATOM 539 CD LYS A 34 25.281 -6.118 6.333 1.00 72.31 C ATOM 540 CE LYS A 34 26.085 -5.136 7.144 1.00 2.23 C ATOM 541 NZ LYS A 34 26.190 -5.554 8.550 1.00 54.40 N ATOM 0 H LYS A 34 22.229 -5.118 2.909 1.00 53.15 H new ATOM 0 HA LYS A 34 24.801 -6.264 2.112 1.00 13.31 H new ATOM 0 HB2 LYS A 34 23.310 -6.779 4.713 1.00 55.32 H new ATOM 0 HB3 LYS A 34 24.752 -7.613 4.169 1.00 55.32 H new ATOM 0 HG2 LYS A 34 26.066 -5.555 4.416 1.00 21.40 H new ATOM 0 HG3 LYS A 34 24.628 -4.671 4.888 1.00 21.40 H new ATOM 0 HD2 LYS A 34 24.305 -6.259 6.797 1.00 72.31 H new ATOM 0 HD3 LYS A 34 25.779 -7.087 6.339 1.00 72.31 H new ATOM 0 HE2 LYS A 34 27.083 -5.041 6.716 1.00 2.23 H new ATOM 0 HE3 LYS A 34 25.620 -4.152 7.090 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 26.750 -4.855 9.079 1.00 54.40 H new ATOM 0 HZ2 LYS A 34 25.238 -5.621 8.964 1.00 54.40 H new ATOM 0 HZ3 LYS A 34 26.656 -6.482 8.602 1.00 54.40 H new ATOM 555 N LEU A 35 21.769 -7.367 2.896 1.00 0.21 N ATOM 556 CA LEU A 35 20.786 -8.382 2.667 1.00 33.44 C ATOM 557 C LEU A 35 19.395 -7.965 3.093 1.00 62.31 C ATOM 558 O LEU A 35 19.154 -6.807 3.437 1.00 13.34 O ATOM 559 CB LEU A 35 21.211 -9.681 3.371 1.00 32.21 C ATOM 560 CG LEU A 35 21.778 -9.580 4.810 1.00 23.40 C ATOM 561 CD1 LEU A 35 20.779 -9.047 5.814 1.00 2.02 C ATOM 562 CD2 LEU A 35 22.318 -10.910 5.263 1.00 43.40 C ATOM 0 H LEU A 35 21.500 -6.670 3.590 1.00 0.21 H new ATOM 0 HA LEU A 35 20.733 -8.549 1.591 1.00 33.44 H new ATOM 0 HB2 LEU A 35 20.346 -10.343 3.399 1.00 32.21 H new ATOM 0 HB3 LEU A 35 21.964 -10.166 2.749 1.00 32.21 H new ATOM 0 HG LEU A 35 22.590 -8.854 4.766 1.00 23.40 H new ATOM 0 HD11 LEU A 35 21.242 -9.003 6.800 1.00 2.02 H new ATOM 0 HD12 LEU A 35 20.462 -8.047 5.517 1.00 2.02 H new ATOM 0 HD13 LEU A 35 19.912 -9.707 5.850 1.00 2.02 H new ATOM 0 HD21 LEU A 35 22.711 -10.817 6.275 1.00 43.40 H new ATOM 0 HD22 LEU A 35 21.518 -11.651 5.251 1.00 43.40 H new ATOM 0 HD23 LEU A 35 23.116 -11.226 4.591 1.00 43.40 H new ATOM 574 N CYS A 36 18.512 -8.933 3.082 1.00 54.45 N ATOM 575 CA CYS A 36 17.139 -8.763 3.457 1.00 72.31 C ATOM 576 C CYS A 36 17.006 -8.796 4.988 1.00 21.52 C ATOM 577 O CYS A 36 17.481 -9.735 5.655 1.00 54.54 O ATOM 578 CB CYS A 36 16.298 -9.871 2.793 1.00 41.11 C ATOM 579 SG CYS A 36 16.886 -11.550 3.151 1.00 70.21 S ATOM 0 H CYS A 36 18.740 -9.887 2.803 1.00 54.45 H new ATOM 0 HA CYS A 36 16.772 -7.795 3.115 1.00 72.31 H new ATOM 0 HB2 CYS A 36 15.264 -9.779 3.127 1.00 41.11 H new ATOM 0 HB3 CYS A 36 16.299 -9.718 1.714 1.00 41.11 H new ATOM 0 HG CYS A 36 16.050 -12.416 2.660 1.00 70.21 H new ATOM 585 N LEU A 37 16.401 -7.773 5.523 1.00 15.13 N ATOM 586 CA LEU A 37 16.178 -7.600 6.944 1.00 73.11 C ATOM 587 C LEU A 37 14.752 -7.103 7.210 1.00 21.43 C ATOM 588 O LEU A 37 14.447 -5.966 6.920 1.00 64.14 O ATOM 589 CB LEU A 37 17.194 -6.581 7.505 1.00 61.22 C ATOM 590 CG LEU A 37 18.611 -7.066 7.757 1.00 1.13 C ATOM 591 CD1 LEU A 37 19.462 -5.911 8.231 1.00 31.14 C ATOM 592 CD2 LEU A 37 18.620 -8.170 8.796 1.00 24.35 C ATOM 0 H LEU A 37 16.033 -7.003 4.965 1.00 15.13 H new ATOM 0 HA LEU A 37 16.310 -8.562 7.438 1.00 73.11 H new ATOM 0 HB2 LEU A 37 17.245 -5.741 6.812 1.00 61.22 H new ATOM 0 HB3 LEU A 37 16.799 -6.195 8.445 1.00 61.22 H new ATOM 0 HG LEU A 37 19.017 -7.463 6.827 1.00 1.13 H new ATOM 0 HD11 LEU A 37 20.479 -6.259 8.412 1.00 31.14 H new ATOM 0 HD12 LEU A 37 19.475 -5.132 7.469 1.00 31.14 H new ATOM 0 HD13 LEU A 37 19.047 -5.508 9.155 1.00 31.14 H new ATOM 0 HD21 LEU A 37 19.644 -8.504 8.963 1.00 24.35 H new ATOM 0 HD22 LEU A 37 18.204 -7.793 9.731 1.00 24.35 H new ATOM 0 HD23 LEU A 37 18.018 -9.007 8.443 1.00 24.35 H new ATOM 604 N LYS A 38 13.873 -7.998 7.681 1.00 14.25 N ATOM 605 CA LYS A 38 12.489 -7.674 8.080 1.00 22.24 C ATOM 606 C LYS A 38 12.368 -6.342 8.820 1.00 14.21 C ATOM 607 O LYS A 38 13.192 -6.012 9.690 1.00 35.33 O ATOM 608 CB LYS A 38 11.944 -8.792 8.953 1.00 72.43 C ATOM 609 CG LYS A 38 12.760 -9.063 10.189 1.00 3.34 C ATOM 610 CD LYS A 38 12.228 -10.255 10.906 1.00 74.10 C ATOM 611 CE LYS A 38 13.014 -10.517 12.175 1.00 14.23 C ATOM 612 NZ LYS A 38 12.574 -11.742 12.863 1.00 10.41 N ATOM 0 H LYS A 38 14.104 -8.985 7.799 1.00 14.25 H new ATOM 0 HA LYS A 38 11.908 -7.577 7.163 1.00 22.24 H new ATOM 0 HB2 LYS A 38 10.926 -8.542 9.251 1.00 72.43 H new ATOM 0 HB3 LYS A 38 11.887 -9.705 8.361 1.00 72.43 H new ATOM 0 HG2 LYS A 38 13.802 -9.229 9.916 1.00 3.34 H new ATOM 0 HG3 LYS A 38 12.737 -8.194 10.846 1.00 3.34 H new ATOM 0 HD2 LYS A 38 11.177 -10.099 11.150 1.00 74.10 H new ATOM 0 HD3 LYS A 38 12.278 -11.128 10.255 1.00 74.10 H new ATOM 0 HE2 LYS A 38 14.073 -10.600 11.933 1.00 14.23 H new ATOM 0 HE3 LYS A 38 12.907 -9.667 12.848 1.00 14.23 H new ATOM 0 HZ1 LYS A 38 13.140 -11.879 13.724 1.00 10.41 H new ATOM 0 HZ2 LYS A 38 11.570 -11.655 13.119 1.00 10.41 H new ATOM 0 HZ3 LYS A 38 12.701 -12.559 12.232 1.00 10.41 H new ATOM 626 N ILE A 39 11.378 -5.577 8.458 1.00 21.35 N ATOM 627 CA ILE A 39 11.155 -4.311 9.089 1.00 42.40 C ATOM 628 C ILE A 39 10.295 -4.501 10.337 1.00 12.24 C ATOM 629 O ILE A 39 9.170 -5.013 10.223 1.00 50.41 O ATOM 630 CB ILE A 39 10.552 -3.230 8.128 1.00 64.54 C ATOM 631 CG1 ILE A 39 10.366 -1.912 8.888 1.00 31.32 C ATOM 632 CG2 ILE A 39 9.269 -3.695 7.448 1.00 63.32 C ATOM 633 CD1 ILE A 39 9.679 -0.801 8.124 1.00 12.21 C ATOM 634 OXT ILE A 39 10.743 -4.141 11.442 1.00 0.00 O ATOM 0 H ILE A 39 10.709 -5.811 7.724 1.00 21.35 H new ATOM 0 HA ILE A 39 12.129 -3.919 9.380 1.00 42.40 H new ATOM 0 HB ILE A 39 11.260 -3.065 7.316 1.00 64.54 H new ATOM 0 HG12 ILE A 39 9.792 -2.114 9.792 1.00 31.32 H new ATOM 0 HG13 ILE A 39 11.346 -1.556 9.206 1.00 31.32 H new ATOM 0 HG21 ILE A 39 8.897 -2.906 6.795 1.00 63.32 H new ATOM 0 HG22 ILE A 39 9.473 -4.588 6.858 1.00 63.32 H new ATOM 0 HG23 ILE A 39 8.518 -3.924 8.205 1.00 63.32 H new ATOM 0 HD11 ILE A 39 9.601 0.082 8.758 1.00 12.21 H new ATOM 0 HD12 ILE A 39 10.259 -0.559 7.234 1.00 12.21 H new ATOM 0 HD13 ILE A 39 8.681 -1.125 7.829 1.00 12.21 H new