USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 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 25 CYS SG : rot -164:sc= -4.76! USER MOD Set 1.2: A 36 CYS SG : rot -149:sc= -5.68! USER MOD Set 2.1: A 8 CYS SG : rot 65:sc= -4.7! USER MOD Set 2.2: A 31 CYS SG : rot 20:sc= -12.7! USER MOD Set 3.1: A 4 CYS SG : rot -174:sc= -4.82! USER MOD Set 3.2: A 15 LYS NZ :NH3+ 146:sc= 0.207 (180deg=0.915) USER MOD Set 3.3: A 17 CYS SG : rot -165:sc= -2.2! USER MOD Single : A 7 SER OG : rot -140:sc= -0.961 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00542) USER MOD Single : A 18 LYS NZ :NH3+ -127:sc= 0.273 (180deg=-0.602) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0572) 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 USER MOD Single : A 32 LYS NZ :NH3+ -172:sc=-0.00665 (180deg=-0.0703) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 153:sc= 1.09 (180deg=0.638) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 3.050 -3.029 -5.869 1.00 23.55 N ATOM 23 CA PHE A 2 4.131 -2.385 -5.166 1.00 15.14 C ATOM 24 C PHE A 2 5.389 -2.622 -5.953 1.00 35.32 C ATOM 25 O PHE A 2 5.965 -3.706 -5.901 1.00 11.15 O ATOM 26 CB PHE A 2 4.248 -2.966 -3.749 1.00 24.01 C ATOM 27 CG PHE A 2 5.367 -2.409 -2.919 1.00 32.21 C ATOM 28 CD1 PHE A 2 5.226 -1.195 -2.273 1.00 63.24 C ATOM 29 CD2 PHE A 2 6.556 -3.108 -2.772 1.00 21.44 C ATOM 30 CE1 PHE A 2 6.247 -0.686 -1.501 1.00 2.02 C ATOM 31 CE2 PHE A 2 7.569 -2.609 -2.007 1.00 73.10 C ATOM 32 CZ PHE A 2 7.419 -1.391 -1.367 1.00 13.50 C ATOM 0 HA PHE A 2 3.953 -1.314 -5.069 1.00 15.14 H new ATOM 0 HB2 PHE A 2 3.308 -2.794 -3.225 1.00 24.01 H new ATOM 0 HB3 PHE A 2 4.377 -4.046 -3.826 1.00 24.01 H new ATOM 0 HD1 PHE A 2 4.305 -0.640 -2.375 1.00 63.24 H new ATOM 0 HD2 PHE A 2 6.681 -4.059 -3.269 1.00 21.44 H new ATOM 0 HE1 PHE A 2 6.127 0.264 -1.002 1.00 2.02 H new ATOM 0 HE2 PHE A 2 8.489 -3.165 -1.901 1.00 73.10 H new ATOM 0 HZ PHE A 2 8.222 -0.995 -0.763 1.00 13.50 H new ATOM 42 N GLU A 3 5.783 -1.656 -6.715 1.00 62.04 N ATOM 43 CA GLU A 3 6.890 -1.842 -7.573 1.00 4.13 C ATOM 44 C GLU A 3 8.113 -1.131 -7.051 1.00 71.32 C ATOM 45 O GLU A 3 8.107 0.077 -6.824 1.00 12.44 O ATOM 46 CB GLU A 3 6.546 -1.425 -8.997 1.00 71.54 C ATOM 47 CG GLU A 3 7.581 -1.831 -10.024 1.00 61.12 C ATOM 48 CD GLU A 3 7.109 -1.593 -11.425 1.00 15.15 C ATOM 49 OE1 GLU A 3 6.193 -2.310 -11.881 1.00 60.25 O ATOM 50 OE2 GLU A 3 7.639 -0.695 -12.107 1.00 70.31 O ATOM 0 H GLU A 3 5.351 -0.733 -6.756 1.00 62.04 H new ATOM 0 HA GLU A 3 7.130 -2.905 -7.595 1.00 4.13 H new ATOM 0 HB2 GLU A 3 5.586 -1.863 -9.271 1.00 71.54 H new ATOM 0 HB3 GLU A 3 6.423 -0.342 -9.028 1.00 71.54 H new ATOM 0 HG2 GLU A 3 8.500 -1.272 -9.852 1.00 61.12 H new ATOM 0 HG3 GLU A 3 7.822 -2.887 -9.898 1.00 61.12 H new ATOM 57 N CYS A 4 9.125 -1.899 -6.832 1.00 22.51 N ATOM 58 CA CYS A 4 10.406 -1.440 -6.391 1.00 22.32 C ATOM 59 C CYS A 4 11.410 -2.399 -7.024 1.00 71.14 C ATOM 60 O CYS A 4 10.991 -3.321 -7.732 1.00 22.43 O ATOM 61 CB CYS A 4 10.480 -1.432 -4.825 1.00 22.13 C ATOM 62 SG CYS A 4 12.079 -0.937 -4.151 1.00 23.13 S ATOM 0 H CYS A 4 9.084 -2.910 -6.960 1.00 22.51 H new ATOM 0 HA CYS A 4 10.613 -0.413 -6.691 1.00 22.32 H new ATOM 0 HB2 CYS A 4 9.714 -0.757 -4.442 1.00 22.13 H new ATOM 0 HB3 CYS A 4 10.239 -2.430 -4.458 1.00 22.13 H new ATOM 0 HG CYS A 4 12.071 -1.086 -2.860 1.00 23.13 H new ATOM 68 N VAL A 5 12.677 -2.248 -6.771 1.00 41.13 N ATOM 69 CA VAL A 5 13.665 -3.108 -7.389 1.00 62.02 C ATOM 70 C VAL A 5 14.540 -3.694 -6.314 1.00 21.52 C ATOM 71 O VAL A 5 15.363 -2.991 -5.732 1.00 65.45 O ATOM 72 CB VAL A 5 14.551 -2.346 -8.408 1.00 14.21 C ATOM 73 CG1 VAL A 5 15.461 -3.303 -9.149 1.00 55.55 C ATOM 74 CG2 VAL A 5 13.710 -1.562 -9.384 1.00 43.31 C ATOM 0 H VAL A 5 13.058 -1.541 -6.143 1.00 41.13 H new ATOM 0 HA VAL A 5 13.136 -3.890 -7.933 1.00 62.02 H new ATOM 0 HB VAL A 5 15.167 -1.642 -7.849 1.00 14.21 H new ATOM 0 HG11 VAL A 5 16.074 -2.747 -9.859 1.00 55.55 H new ATOM 0 HG12 VAL A 5 16.107 -3.816 -8.437 1.00 55.55 H new ATOM 0 HG13 VAL A 5 14.859 -4.036 -9.686 1.00 55.55 H new ATOM 0 HG21 VAL A 5 14.360 -1.039 -10.086 1.00 43.31 H new ATOM 0 HG22 VAL A 5 13.058 -2.243 -9.932 1.00 43.31 H new ATOM 0 HG23 VAL A 5 13.103 -0.837 -8.841 1.00 43.31 H new ATOM 84 N PHE A 6 14.400 -4.979 -6.061 1.00 20.52 N ATOM 85 CA PHE A 6 15.118 -5.592 -4.982 1.00 12.43 C ATOM 86 C PHE A 6 16.409 -6.151 -5.508 1.00 12.21 C ATOM 87 O PHE A 6 16.617 -7.364 -5.575 1.00 63.32 O ATOM 88 CB PHE A 6 14.324 -6.696 -4.305 1.00 73.10 C ATOM 89 CG PHE A 6 14.775 -7.080 -2.886 1.00 14.15 C ATOM 90 CD1 PHE A 6 14.278 -6.384 -1.782 1.00 65.33 C ATOM 91 CD2 PHE A 6 15.617 -8.157 -2.656 1.00 42.24 C ATOM 92 CE1 PHE A 6 14.605 -6.741 -0.496 1.00 44.00 C ATOM 93 CE2 PHE A 6 15.949 -8.526 -1.362 1.00 33.41 C ATOM 94 CZ PHE A 6 15.441 -7.815 -0.284 1.00 44.55 C ATOM 0 H PHE A 6 13.797 -5.610 -6.589 1.00 20.52 H new ATOM 0 HA PHE A 6 15.305 -4.825 -4.231 1.00 12.43 H new ATOM 0 HB2 PHE A 6 13.279 -6.390 -4.262 1.00 73.10 H new ATOM 0 HB3 PHE A 6 14.370 -7.586 -4.932 1.00 73.10 H new ATOM 0 HD1 PHE A 6 13.619 -5.543 -1.943 1.00 65.33 H new ATOM 0 HD2 PHE A 6 16.017 -8.713 -3.491 1.00 42.24 H new ATOM 0 HE1 PHE A 6 14.210 -6.184 0.341 1.00 44.00 H new ATOM 0 HE2 PHE A 6 16.604 -9.368 -1.192 1.00 33.41 H new ATOM 0 HZ PHE A 6 15.702 -8.104 0.723 1.00 44.55 H new ATOM 104 N SER A 7 17.228 -5.270 -5.996 1.00 64.12 N ATOM 105 CA SER A 7 18.590 -5.635 -6.327 1.00 13.42 C ATOM 106 C SER A 7 19.383 -5.632 -5.035 1.00 42.15 C ATOM 107 O SER A 7 20.551 -5.958 -4.982 1.00 73.31 O ATOM 108 CB SER A 7 19.165 -4.631 -7.283 1.00 70.11 C ATOM 109 OG SER A 7 18.282 -4.419 -8.358 1.00 21.14 O ATOM 0 H SER A 7 16.988 -4.295 -6.177 1.00 64.12 H new ATOM 0 HA SER A 7 18.626 -6.617 -6.799 1.00 13.42 H new ATOM 0 HB2 SER A 7 19.351 -3.690 -6.765 1.00 70.11 H new ATOM 0 HB3 SER A 7 20.126 -4.984 -7.657 1.00 70.11 H new ATOM 0 HG SER A 7 18.793 -4.341 -9.191 1.00 21.14 H new ATOM 115 N CYS A 8 18.702 -5.158 -4.024 1.00 70.03 N ATOM 116 CA CYS A 8 19.136 -5.058 -2.664 1.00 2.22 C ATOM 117 C CYS A 8 20.387 -4.166 -2.503 1.00 4.43 C ATOM 118 O CYS A 8 21.030 -4.110 -1.441 1.00 21.23 O ATOM 119 CB CYS A 8 19.193 -6.449 -1.985 1.00 13.14 C ATOM 120 SG CYS A 8 19.268 -6.392 -0.174 1.00 72.34 S ATOM 0 H CYS A 8 17.753 -4.805 -4.146 1.00 70.03 H new ATOM 0 HA CYS A 8 18.380 -4.515 -2.097 1.00 2.22 H new ATOM 0 HB2 CYS A 8 18.315 -7.022 -2.283 1.00 13.14 H new ATOM 0 HB3 CYS A 8 20.066 -6.986 -2.357 1.00 13.14 H new ATOM 0 HG CYS A 8 18.170 -5.874 0.290 1.00 72.34 H new ATOM 126 N ASP A 9 20.690 -3.443 -3.578 1.00 5.21 N ATOM 127 CA ASP A 9 21.664 -2.407 -3.599 1.00 41.24 C ATOM 128 C ASP A 9 21.205 -1.325 -2.724 1.00 24.21 C ATOM 129 O ASP A 9 20.030 -1.167 -2.528 1.00 72.04 O ATOM 130 CB ASP A 9 21.757 -1.812 -4.987 1.00 34.33 C ATOM 131 CG ASP A 9 22.602 -2.601 -5.931 1.00 31.13 C ATOM 132 OD1 ASP A 9 23.827 -2.393 -5.935 1.00 0.45 O ATOM 133 OD2 ASP A 9 22.071 -3.405 -6.703 1.00 12.01 O ATOM 0 H ASP A 9 20.236 -3.584 -4.480 1.00 5.21 H new ATOM 0 HA ASP A 9 22.623 -2.820 -3.286 1.00 41.24 H new ATOM 0 HB2 ASP A 9 20.753 -1.724 -5.401 1.00 34.33 H new ATOM 0 HB3 ASP A 9 22.160 -0.802 -4.912 1.00 34.33 H new ATOM 138 N ILE A 10 22.104 -0.565 -2.256 1.00 62.45 N ATOM 139 CA ILE A 10 21.780 0.572 -1.445 1.00 42.41 C ATOM 140 C ILE A 10 21.439 1.755 -2.380 1.00 1.52 C ATOM 141 O ILE A 10 20.833 2.748 -1.984 1.00 2.21 O ATOM 142 CB ILE A 10 22.958 0.892 -0.475 1.00 21.30 C ATOM 143 CG1 ILE A 10 22.693 2.153 0.360 1.00 63.24 C ATOM 144 CG2 ILE A 10 24.269 0.973 -1.234 1.00 63.42 C ATOM 145 CD1 ILE A 10 23.773 2.473 1.376 1.00 53.20 C ATOM 0 H ILE A 10 23.103 -0.699 -2.415 1.00 62.45 H new ATOM 0 HA ILE A 10 20.911 0.369 -0.819 1.00 42.41 H new ATOM 0 HB ILE A 10 23.037 0.070 0.236 1.00 21.30 H new ATOM 0 HG12 ILE A 10 22.582 3.003 -0.314 1.00 63.24 H new ATOM 0 HG13 ILE A 10 21.744 2.035 0.883 1.00 63.24 H new ATOM 0 HG21 ILE A 10 25.078 1.197 -0.539 1.00 63.42 H new ATOM 0 HG22 ILE A 10 24.465 0.019 -1.724 1.00 63.42 H new ATOM 0 HG23 ILE A 10 24.207 1.761 -1.985 1.00 63.42 H new ATOM 0 HD11 ILE A 10 23.504 3.378 1.920 1.00 53.20 H new ATOM 0 HD12 ILE A 10 23.870 1.644 2.077 1.00 53.20 H new ATOM 0 HD13 ILE A 10 24.722 2.627 0.862 1.00 53.20 H new ATOM 157 N LYS A 11 21.826 1.613 -3.644 1.00 75.44 N ATOM 158 CA LYS A 11 21.520 2.606 -4.658 1.00 3.11 C ATOM 159 C LYS A 11 20.131 2.352 -5.260 1.00 55.53 C ATOM 160 O LYS A 11 19.441 3.288 -5.682 1.00 24.14 O ATOM 161 CB LYS A 11 22.579 2.579 -5.775 1.00 71.50 C ATOM 162 CG LYS A 11 22.375 3.637 -6.854 1.00 73.42 C ATOM 163 CD LYS A 11 23.423 3.538 -7.943 1.00 72.24 C ATOM 164 CE LYS A 11 23.179 4.569 -9.034 1.00 53.14 C ATOM 165 NZ LYS A 11 24.202 4.494 -10.093 1.00 12.14 N ATOM 0 H LYS A 11 22.356 0.812 -3.988 1.00 75.44 H new ATOM 0 HA LYS A 11 21.527 3.587 -4.183 1.00 3.11 H new ATOM 0 HB2 LYS A 11 23.564 2.715 -5.330 1.00 71.50 H new ATOM 0 HB3 LYS A 11 22.574 1.594 -6.242 1.00 71.50 H new ATOM 0 HG2 LYS A 11 21.383 3.523 -7.292 1.00 73.42 H new ATOM 0 HG3 LYS A 11 22.412 4.628 -6.403 1.00 73.42 H new ATOM 0 HD2 LYS A 11 24.414 3.687 -7.513 1.00 72.24 H new ATOM 0 HD3 LYS A 11 23.410 2.537 -8.375 1.00 72.24 H new ATOM 0 HE2 LYS A 11 22.192 4.412 -9.469 1.00 53.14 H new ATOM 0 HE3 LYS A 11 23.179 5.568 -8.598 1.00 53.14 H new ATOM 0 HZ1 LYS A 11 24.003 5.211 -10.819 1.00 12.14 H new ATOM 0 HZ2 LYS A 11 25.141 4.669 -9.682 1.00 12.14 H new ATOM 0 HZ3 LYS A 11 24.184 3.549 -10.526 1.00 12.14 H new ATOM 179 N LYS A 12 19.715 1.101 -5.284 1.00 32.32 N ATOM 180 CA LYS A 12 18.441 0.752 -5.905 1.00 21.10 C ATOM 181 C LYS A 12 17.397 0.542 -4.828 1.00 12.33 C ATOM 182 O LYS A 12 16.392 1.254 -4.761 1.00 53.31 O ATOM 183 CB LYS A 12 18.577 -0.505 -6.788 1.00 64.14 C ATOM 184 CG LYS A 12 19.780 -0.453 -7.726 1.00 22.30 C ATOM 185 CD LYS A 12 19.763 -1.538 -8.807 1.00 21.30 C ATOM 186 CE LYS A 12 18.555 -1.446 -9.757 1.00 12.24 C ATOM 187 NZ LYS A 12 18.501 -0.177 -10.513 1.00 22.43 N ATOM 0 H LYS A 12 20.229 0.314 -4.888 1.00 32.32 H new ATOM 0 HA LYS A 12 18.129 1.572 -6.552 1.00 21.10 H new ATOM 0 HB2 LYS A 12 18.661 -1.383 -6.148 1.00 64.14 H new ATOM 0 HB3 LYS A 12 17.669 -0.626 -7.378 1.00 64.14 H new ATOM 0 HG2 LYS A 12 19.814 0.525 -8.206 1.00 22.30 H new ATOM 0 HG3 LYS A 12 20.693 -0.552 -7.138 1.00 22.30 H new ATOM 0 HD2 LYS A 12 20.680 -1.470 -9.392 1.00 21.30 H new ATOM 0 HD3 LYS A 12 19.763 -2.517 -8.327 1.00 21.30 H new ATOM 0 HE2 LYS A 12 18.590 -2.278 -10.460 1.00 12.24 H new ATOM 0 HE3 LYS A 12 17.638 -1.556 -9.179 1.00 12.24 H new ATOM 0 HZ1 LYS A 12 17.685 -0.192 -11.158 1.00 22.43 H new ATOM 0 HZ2 LYS A 12 18.404 0.618 -9.850 1.00 22.43 H new ATOM 0 HZ3 LYS A 12 19.376 -0.064 -11.064 1.00 22.43 H new ATOM 201 N GLU A 13 17.647 -0.426 -3.999 1.00 54.40 N ATOM 202 CA GLU A 13 16.850 -0.706 -2.886 1.00 74.10 C ATOM 203 C GLU A 13 17.490 0.013 -1.657 1.00 20.35 C ATOM 204 O GLU A 13 18.162 1.037 -1.825 1.00 73.32 O ATOM 205 CB GLU A 13 16.868 -2.204 -2.707 1.00 51.30 C ATOM 206 CG GLU A 13 15.483 -2.746 -2.612 1.00 61.11 C ATOM 207 CD GLU A 13 14.737 -2.057 -1.521 1.00 33.35 C ATOM 208 OE1 GLU A 13 15.040 -2.321 -0.359 1.00 0.23 O ATOM 209 OE2 GLU A 13 13.922 -1.167 -1.826 1.00 23.33 O ATOM 0 H GLU A 13 18.445 -1.054 -4.099 1.00 54.40 H new ATOM 0 HA GLU A 13 15.822 -0.362 -2.999 1.00 74.10 H new ATOM 0 HB2 GLU A 13 17.387 -2.668 -3.545 1.00 51.30 H new ATOM 0 HB3 GLU A 13 17.425 -2.460 -1.806 1.00 51.30 H new ATOM 0 HG2 GLU A 13 14.964 -2.608 -3.561 1.00 61.11 H new ATOM 0 HG3 GLU A 13 15.516 -3.818 -2.419 1.00 61.11 H new ATOM 216 N GLY A 14 17.273 -0.486 -0.461 1.00 55.13 N ATOM 217 CA GLY A 14 17.949 0.081 0.709 1.00 63.43 C ATOM 218 C GLY A 14 16.967 0.766 1.598 1.00 3.03 C ATOM 219 O GLY A 14 17.176 1.901 2.032 1.00 61.43 O ATOM 0 H GLY A 14 16.649 -1.268 -0.263 1.00 55.13 H new ATOM 0 HA2 GLY A 14 18.458 -0.709 1.261 1.00 63.43 H new ATOM 0 HA3 GLY A 14 18.713 0.789 0.388 1.00 63.43 H new ATOM 223 N LYS A 15 15.933 0.026 1.924 1.00 50.35 N ATOM 224 CA LYS A 15 14.709 0.519 2.555 1.00 21.03 C ATOM 225 C LYS A 15 13.744 -0.664 2.594 1.00 61.14 C ATOM 226 O LYS A 15 14.150 -1.745 2.229 1.00 42.43 O ATOM 227 CB LYS A 15 14.148 1.706 1.716 1.00 23.22 C ATOM 228 CG LYS A 15 14.098 1.433 0.225 1.00 43.04 C ATOM 229 CD LYS A 15 13.783 2.679 -0.559 1.00 42.20 C ATOM 230 CE LYS A 15 13.998 2.449 -2.041 1.00 43.03 C ATOM 231 NZ LYS A 15 13.216 1.308 -2.537 1.00 63.02 N ATOM 0 H LYS A 15 15.911 -0.979 1.754 1.00 50.35 H new ATOM 0 HA LYS A 15 14.875 0.893 3.565 1.00 21.03 H new ATOM 0 HB2 LYS A 15 13.143 1.943 2.066 1.00 23.22 H new ATOM 0 HB3 LYS A 15 14.764 2.587 1.894 1.00 23.22 H new ATOM 0 HG2 LYS A 15 15.056 1.029 -0.103 1.00 43.04 H new ATOM 0 HG3 LYS A 15 13.344 0.673 0.019 1.00 43.04 H new ATOM 0 HD2 LYS A 15 12.750 2.977 -0.378 1.00 42.20 H new ATOM 0 HD3 LYS A 15 14.415 3.499 -0.218 1.00 42.20 H new ATOM 0 HE2 LYS A 15 13.719 3.347 -2.592 1.00 43.03 H new ATOM 0 HE3 LYS A 15 15.057 2.274 -2.231 1.00 43.03 H new ATOM 0 HZ1 LYS A 15 12.911 1.495 -3.514 1.00 63.02 H new ATOM 0 HZ2 LYS A 15 13.803 0.450 -2.516 1.00 63.02 H new ATOM 0 HZ3 LYS A 15 12.380 1.171 -1.933 1.00 63.02 H new ATOM 245 N PRO A 16 12.524 -0.546 3.131 1.00 24.20 N ATOM 246 CA PRO A 16 11.573 -1.646 3.083 1.00 0.44 C ATOM 247 C PRO A 16 10.825 -1.712 1.755 1.00 12.31 C ATOM 248 O PRO A 16 10.076 -0.781 1.382 1.00 43.45 O ATOM 249 CB PRO A 16 10.593 -1.360 4.238 1.00 14.43 C ATOM 250 CG PRO A 16 11.051 -0.072 4.865 1.00 14.13 C ATOM 251 CD PRO A 16 11.985 0.590 3.888 1.00 30.20 C ATOM 0 HA PRO A 16 12.078 -2.607 3.177 1.00 0.44 H new ATOM 0 HB2 PRO A 16 9.571 -1.272 3.869 1.00 14.43 H new ATOM 0 HB3 PRO A 16 10.601 -2.172 4.965 1.00 14.43 H new ATOM 0 HG2 PRO A 16 10.200 0.574 5.082 1.00 14.13 H new ATOM 0 HG3 PRO A 16 11.556 -0.263 5.812 1.00 14.13 H new ATOM 0 HD2 PRO A 16 11.461 1.294 3.242 1.00 30.20 H new ATOM 0 HD3 PRO A 16 12.772 1.148 4.396 1.00 30.20 H new ATOM 259 N CYS A 17 11.054 -2.769 1.044 1.00 72.44 N ATOM 260 CA CYS A 17 10.369 -3.075 -0.174 1.00 50.11 C ATOM 261 C CYS A 17 10.057 -4.573 -0.249 1.00 63.23 C ATOM 262 O CYS A 17 9.691 -5.187 0.791 1.00 11.12 O ATOM 263 CB CYS A 17 11.105 -2.518 -1.428 1.00 50.25 C ATOM 264 SG CYS A 17 10.913 -0.734 -1.638 1.00 43.21 S ATOM 0 H CYS A 17 11.748 -3.469 1.304 1.00 72.44 H new ATOM 0 HA CYS A 17 9.411 -2.555 -0.170 1.00 50.11 H new ATOM 0 HB2 CYS A 17 12.166 -2.756 -1.353 1.00 50.25 H new ATOM 0 HB3 CYS A 17 10.727 -3.024 -2.317 1.00 50.25 H new ATOM 0 HG CYS A 17 11.263 -0.399 -2.844 1.00 43.21 H new ATOM 270 N LYS A 18 10.224 -5.162 -1.421 1.00 61.14 N ATOM 271 CA LYS A 18 9.800 -6.517 -1.673 1.00 33.24 C ATOM 272 C LYS A 18 10.968 -7.254 -2.235 1.00 50.31 C ATOM 273 O LYS A 18 11.738 -6.649 -2.898 1.00 52.32 O ATOM 274 CB LYS A 18 8.598 -6.541 -2.640 1.00 20.23 C ATOM 275 CG LYS A 18 8.890 -6.275 -4.110 1.00 61.15 C ATOM 276 CD LYS A 18 9.464 -4.884 -4.416 1.00 24.35 C ATOM 277 CE LYS A 18 10.861 -4.986 -5.058 1.00 42.53 C ATOM 278 NZ LYS A 18 10.845 -5.819 -6.303 1.00 72.32 N ATOM 0 H LYS A 18 10.660 -4.707 -2.223 1.00 61.14 H new ATOM 0 HA LYS A 18 9.468 -6.995 -0.751 1.00 33.24 H new ATOM 0 HB2 LYS A 18 8.119 -7.517 -2.561 1.00 20.23 H new ATOM 0 HB3 LYS A 18 7.874 -5.801 -2.299 1.00 20.23 H new ATOM 0 HG2 LYS A 18 9.592 -7.028 -4.467 1.00 61.15 H new ATOM 0 HG3 LYS A 18 7.968 -6.404 -4.677 1.00 61.15 H new ATOM 0 HD2 LYS A 18 8.791 -4.350 -5.087 1.00 24.35 H new ATOM 0 HD3 LYS A 18 9.525 -4.303 -3.496 1.00 24.35 H new ATOM 0 HE2 LYS A 18 11.225 -3.986 -5.295 1.00 42.53 H new ATOM 0 HE3 LYS A 18 11.559 -5.418 -4.341 1.00 42.53 H new ATOM 0 HZ1 LYS A 18 11.569 -6.562 -6.233 1.00 72.32 H new ATOM 0 HZ2 LYS A 18 9.909 -6.258 -6.415 1.00 72.32 H new ATOM 0 HZ3 LYS A 18 11.046 -5.216 -7.127 1.00 72.32 H new ATOM 292 N PRO A 19 11.115 -8.545 -2.016 1.00 62.24 N ATOM 293 CA PRO A 19 12.314 -9.261 -2.423 1.00 53.30 C ATOM 294 C PRO A 19 12.276 -9.691 -3.891 1.00 52.14 C ATOM 295 O PRO A 19 11.287 -9.479 -4.589 1.00 22.44 O ATOM 296 CB PRO A 19 12.295 -10.473 -1.504 1.00 53.33 C ATOM 297 CG PRO A 19 10.850 -10.740 -1.232 1.00 11.14 C ATOM 298 CD PRO A 19 10.110 -9.442 -1.440 1.00 22.42 C ATOM 0 HA PRO A 19 13.213 -8.650 -2.344 1.00 53.30 H new ATOM 0 HB2 PRO A 19 12.771 -11.332 -1.976 1.00 53.33 H new ATOM 0 HB3 PRO A 19 12.839 -10.275 -0.580 1.00 53.33 H new ATOM 0 HG2 PRO A 19 10.469 -11.512 -1.901 1.00 11.14 H new ATOM 0 HG3 PRO A 19 10.711 -11.103 -0.214 1.00 11.14 H new ATOM 0 HD2 PRO A 19 9.260 -9.571 -2.110 1.00 22.42 H new ATOM 0 HD3 PRO A 19 9.719 -9.051 -0.501 1.00 22.42 H new ATOM 306 N LYS A 20 13.374 -10.270 -4.346 1.00 45.53 N ATOM 307 CA LYS A 20 13.473 -10.776 -5.703 1.00 61.44 C ATOM 308 C LYS A 20 12.600 -12.016 -5.824 1.00 34.54 C ATOM 309 O LYS A 20 11.813 -12.167 -6.762 1.00 25.34 O ATOM 310 CB LYS A 20 14.929 -11.135 -6.002 1.00 40.33 C ATOM 311 CG LYS A 20 15.189 -11.616 -7.428 1.00 44.13 C ATOM 312 CD LYS A 20 16.637 -12.078 -7.612 1.00 73.13 C ATOM 313 CE LYS A 20 17.642 -10.970 -7.308 1.00 43.44 C ATOM 314 NZ LYS A 20 17.477 -9.810 -8.199 1.00 50.20 N ATOM 0 H LYS A 20 14.218 -10.402 -3.788 1.00 45.53 H new ATOM 0 HA LYS A 20 13.139 -10.020 -6.414 1.00 61.44 H new ATOM 0 HB2 LYS A 20 15.551 -10.261 -5.809 1.00 40.33 H new ATOM 0 HB3 LYS A 20 15.247 -11.912 -5.307 1.00 40.33 H new ATOM 0 HG2 LYS A 20 14.512 -12.437 -7.665 1.00 44.13 H new ATOM 0 HG3 LYS A 20 14.972 -10.811 -8.130 1.00 44.13 H new ATOM 0 HD2 LYS A 20 16.830 -12.929 -6.959 1.00 73.13 H new ATOM 0 HD3 LYS A 20 16.779 -12.423 -8.636 1.00 73.13 H new ATOM 0 HE2 LYS A 20 17.525 -10.650 -6.273 1.00 43.44 H new ATOM 0 HE3 LYS A 20 18.654 -11.362 -7.408 1.00 43.44 H new ATOM 0 HZ1 LYS A 20 18.251 -9.135 -8.037 1.00 50.20 H new ATOM 0 HZ2 LYS A 20 17.496 -10.127 -9.189 1.00 50.20 H new ATOM 0 HZ3 LYS A 20 16.567 -9.347 -8.001 1.00 50.20 H new ATOM 328 N GLY A 21 12.764 -12.883 -4.867 1.00 54.52 N ATOM 329 CA GLY A 21 12.006 -14.090 -4.768 1.00 44.13 C ATOM 330 C GLY A 21 12.477 -14.811 -3.558 1.00 20.41 C ATOM 331 O GLY A 21 12.890 -15.970 -3.620 1.00 45.32 O ATOM 0 H GLY A 21 13.446 -12.765 -4.117 1.00 54.52 H new ATOM 0 HA2 GLY A 21 10.941 -13.870 -4.694 1.00 44.13 H new ATOM 0 HA3 GLY A 21 12.143 -14.704 -5.658 1.00 44.13 H new ATOM 335 N GLU A 22 12.467 -14.098 -2.454 1.00 62.34 N ATOM 336 CA GLU A 22 13.011 -14.603 -1.224 1.00 20.21 C ATOM 337 C GLU A 22 11.913 -15.098 -0.326 1.00 35.22 C ATOM 338 O GLU A 22 10.840 -14.493 -0.255 1.00 11.45 O ATOM 339 CB GLU A 22 13.822 -13.523 -0.488 1.00 34.45 C ATOM 340 CG GLU A 22 14.924 -12.882 -1.320 1.00 23.20 C ATOM 341 CD GLU A 22 15.780 -13.893 -2.011 1.00 73.55 C ATOM 342 OE1 GLU A 22 16.518 -14.629 -1.337 1.00 23.20 O ATOM 343 OE2 GLU A 22 15.730 -13.962 -3.246 1.00 74.21 O ATOM 0 H GLU A 22 12.082 -13.156 -2.389 1.00 62.34 H new ATOM 0 HA GLU A 22 13.676 -15.430 -1.475 1.00 20.21 H new ATOM 0 HB2 GLU A 22 13.140 -12.743 -0.149 1.00 34.45 H new ATOM 0 HB3 GLU A 22 14.268 -13.966 0.403 1.00 34.45 H new ATOM 0 HG2 GLU A 22 14.477 -12.221 -2.062 1.00 23.20 H new ATOM 0 HG3 GLU A 22 15.547 -12.262 -0.676 1.00 23.20 H new ATOM 350 N LYS A 23 12.167 -16.196 0.333 1.00 71.03 N ATOM 351 CA LYS A 23 11.227 -16.745 1.291 1.00 63.14 C ATOM 352 C LYS A 23 11.895 -16.822 2.660 1.00 1.44 C ATOM 353 O LYS A 23 11.241 -17.099 3.680 1.00 53.15 O ATOM 354 CB LYS A 23 10.722 -18.129 0.848 1.00 61.21 C ATOM 355 CG LYS A 23 10.015 -18.144 -0.510 1.00 0.25 C ATOM 356 CD LYS A 23 8.738 -17.306 -0.510 1.00 4.23 C ATOM 357 CE LYS A 23 8.109 -17.270 -1.894 1.00 1.20 C ATOM 358 NZ LYS A 23 6.840 -16.512 -1.919 1.00 1.40 N ATOM 0 H LYS A 23 13.025 -16.738 0.227 1.00 71.03 H new ATOM 0 HA LYS A 23 10.358 -16.090 1.350 1.00 63.14 H new ATOM 0 HB2 LYS A 23 11.568 -18.815 0.810 1.00 61.21 H new ATOM 0 HB3 LYS A 23 10.036 -18.510 1.604 1.00 61.21 H new ATOM 0 HG2 LYS A 23 10.694 -17.767 -1.274 1.00 0.25 H new ATOM 0 HG3 LYS A 23 9.772 -19.172 -0.779 1.00 0.25 H new ATOM 0 HD2 LYS A 23 8.027 -17.720 0.206 1.00 4.23 H new ATOM 0 HD3 LYS A 23 8.965 -16.291 -0.183 1.00 4.23 H new ATOM 0 HE2 LYS A 23 8.811 -16.821 -2.597 1.00 1.20 H new ATOM 0 HE3 LYS A 23 7.926 -18.290 -2.233 1.00 1.20 H new ATOM 0 HZ1 LYS A 23 6.452 -16.517 -2.884 1.00 1.40 H new ATOM 0 HZ2 LYS A 23 6.159 -16.954 -1.269 1.00 1.40 H new ATOM 0 HZ3 LYS A 23 7.016 -15.531 -1.622 1.00 1.40 H new ATOM 372 N LYS A 24 13.206 -16.545 2.675 1.00 61.52 N ATOM 373 CA LYS A 24 14.007 -16.543 3.900 1.00 3.32 C ATOM 374 C LYS A 24 13.660 -15.305 4.718 1.00 45.25 C ATOM 375 O LYS A 24 13.874 -15.244 5.933 1.00 33.33 O ATOM 376 CB LYS A 24 15.503 -16.531 3.543 1.00 41.34 C ATOM 377 CG LYS A 24 16.446 -16.764 4.715 1.00 51.30 C ATOM 378 CD LYS A 24 16.279 -18.167 5.271 1.00 42.10 C ATOM 379 CE LYS A 24 17.249 -18.445 6.397 1.00 62.14 C ATOM 380 NZ LYS A 24 17.150 -19.838 6.868 1.00 22.11 N ATOM 0 H LYS A 24 13.739 -16.316 1.836 1.00 61.52 H new ATOM 0 HA LYS A 24 13.791 -17.439 4.482 1.00 3.32 H new ATOM 0 HB2 LYS A 24 15.688 -17.297 2.790 1.00 41.34 H new ATOM 0 HB3 LYS A 24 15.745 -15.571 3.087 1.00 41.34 H new ATOM 0 HG2 LYS A 24 17.477 -16.616 4.393 1.00 51.30 H new ATOM 0 HG3 LYS A 24 16.248 -16.032 5.498 1.00 51.30 H new ATOM 0 HD2 LYS A 24 15.258 -18.296 5.631 1.00 42.10 H new ATOM 0 HD3 LYS A 24 16.430 -18.894 4.473 1.00 42.10 H new ATOM 0 HE2 LYS A 24 18.266 -18.246 6.059 1.00 62.14 H new ATOM 0 HE3 LYS A 24 17.050 -17.765 7.226 1.00 62.14 H new ATOM 0 HZ1 LYS A 24 17.829 -19.993 7.640 1.00 22.11 H new ATOM 0 HZ2 LYS A 24 16.186 -20.020 7.213 1.00 22.11 H new ATOM 0 HZ3 LYS A 24 17.365 -20.486 6.083 1.00 22.11 H new ATOM 394 N CYS A 25 13.122 -14.335 4.039 1.00 63.32 N ATOM 395 CA CYS A 25 12.695 -13.124 4.638 1.00 64.34 C ATOM 396 C CYS A 25 11.198 -13.004 4.419 1.00 64.05 C ATOM 397 O CYS A 25 10.717 -13.210 3.307 1.00 61.54 O ATOM 398 CB CYS A 25 13.409 -11.929 3.992 1.00 43.43 C ATOM 399 SG CYS A 25 15.225 -11.983 4.019 1.00 15.41 S ATOM 0 H CYS A 25 12.968 -14.374 3.031 1.00 63.32 H new ATOM 0 HA CYS A 25 12.932 -13.127 5.702 1.00 64.34 H new ATOM 0 HB2 CYS A 25 13.082 -11.852 2.955 1.00 43.43 H new ATOM 0 HB3 CYS A 25 13.084 -11.019 4.497 1.00 43.43 H new ATOM 0 HG CYS A 25 15.698 -10.800 3.762 1.00 15.41 H new ATOM 405 N THR A 26 10.450 -12.740 5.451 1.00 34.22 N ATOM 406 CA THR A 26 9.030 -12.535 5.309 1.00 50.34 C ATOM 407 C THR A 26 8.589 -11.365 6.190 1.00 70.11 C ATOM 408 O THR A 26 8.996 -11.270 7.350 1.00 62.41 O ATOM 409 CB THR A 26 8.247 -13.810 5.677 1.00 31.31 C ATOM 410 OG1 THR A 26 8.860 -14.946 5.014 1.00 64.33 O ATOM 411 CG2 THR A 26 6.811 -13.687 5.199 1.00 21.55 C ATOM 0 H THR A 26 10.798 -12.660 6.406 1.00 34.22 H new ATOM 0 HA THR A 26 8.815 -12.301 4.266 1.00 50.34 H new ATOM 0 HB THR A 26 8.263 -13.944 6.759 1.00 31.31 H new ATOM 0 HG1 THR A 26 8.369 -15.763 5.244 1.00 64.33 H new ATOM 0 HG21 THR A 26 6.261 -14.591 5.462 1.00 21.55 H new ATOM 0 HG22 THR A 26 6.342 -12.826 5.675 1.00 21.55 H new ATOM 0 HG23 THR A 26 6.798 -13.556 4.117 1.00 21.55 H new ATOM 419 N GLY A 27 7.809 -10.467 5.629 1.00 24.22 N ATOM 420 CA GLY A 27 7.342 -9.321 6.360 1.00 34.33 C ATOM 421 C GLY A 27 7.634 -8.058 5.602 1.00 60.31 C ATOM 422 O GLY A 27 7.032 -7.799 4.562 1.00 12.13 O ATOM 0 H GLY A 27 7.486 -10.514 4.663 1.00 24.22 H new ATOM 0 HA2 GLY A 27 6.270 -9.407 6.536 1.00 34.33 H new ATOM 0 HA3 GLY A 27 7.823 -9.285 7.337 1.00 34.33 H new ATOM 426 N GLY A 28 8.582 -7.313 6.080 1.00 44.30 N ATOM 427 CA GLY A 28 8.973 -6.090 5.442 1.00 72.24 C ATOM 428 C GLY A 28 10.357 -6.264 4.971 1.00 72.21 C ATOM 429 O GLY A 28 11.281 -6.331 5.777 1.00 74.52 O ATOM 0 H GLY A 28 9.109 -7.534 6.925 1.00 44.30 H new ATOM 0 HA2 GLY A 28 8.309 -5.863 4.608 1.00 72.24 H new ATOM 0 HA3 GLY A 28 8.907 -5.255 6.139 1.00 72.24 H new ATOM 433 N TRP A 29 10.530 -6.387 3.700 1.00 52.43 N ATOM 434 CA TRP A 29 11.774 -6.746 3.177 1.00 23.25 C ATOM 435 C TRP A 29 12.668 -5.547 3.002 1.00 43.24 C ATOM 436 O TRP A 29 12.590 -4.832 2.012 1.00 11.51 O ATOM 437 CB TRP A 29 11.530 -7.490 1.902 1.00 23.25 C ATOM 438 CG TRP A 29 10.587 -8.647 2.112 1.00 73.12 C ATOM 439 CD1 TRP A 29 10.883 -9.783 2.744 1.00 72.22 C ATOM 440 CD2 TRP A 29 9.192 -8.757 1.735 1.00 15.22 C ATOM 441 NE1 TRP A 29 9.834 -10.651 2.694 1.00 72.04 N ATOM 442 CE2 TRP A 29 8.779 -10.047 2.098 1.00 24.44 C ATOM 443 CE3 TRP A 29 8.272 -7.917 1.100 1.00 23.51 C ATOM 444 CZ2 TRP A 29 7.498 -10.522 1.854 1.00 11.24 C ATOM 445 CZ3 TRP A 29 6.998 -8.386 0.863 1.00 61.25 C ATOM 446 CH2 TRP A 29 6.624 -9.679 1.236 1.00 64.11 C ATOM 0 H TRP A 29 9.800 -6.238 3.003 1.00 52.43 H new ATOM 0 HA TRP A 29 12.311 -7.394 3.869 1.00 23.25 H new ATOM 0 HB2 TRP A 29 11.115 -6.811 1.157 1.00 23.25 H new ATOM 0 HB3 TRP A 29 12.477 -7.858 1.507 1.00 23.25 H new ATOM 0 HD1 TRP A 29 11.826 -9.987 3.229 1.00 72.22 H new ATOM 0 HE1 TRP A 29 9.842 -11.607 3.050 1.00 72.04 H new ATOM 0 HE3 TRP A 29 8.555 -6.919 0.801 1.00 23.51 H new ATOM 0 HZ2 TRP A 29 7.205 -11.521 2.143 1.00 11.24 H new ATOM 0 HZ3 TRP A 29 6.277 -7.743 0.381 1.00 61.25 H new ATOM 0 HH2 TRP A 29 5.620 -10.018 1.030 1.00 64.11 H new ATOM 457 N ARG A 30 13.463 -5.288 4.005 1.00 4.43 N ATOM 458 CA ARG A 30 14.351 -4.180 3.975 1.00 0.14 C ATOM 459 C ARG A 30 15.677 -4.543 3.394 1.00 21.34 C ATOM 460 O ARG A 30 16.258 -5.534 3.770 1.00 72.21 O ATOM 461 CB ARG A 30 14.607 -3.610 5.365 1.00 1.03 C ATOM 462 CG ARG A 30 13.478 -2.843 6.000 1.00 31.31 C ATOM 463 CD ARG A 30 14.080 -1.644 6.711 1.00 75.13 C ATOM 464 NE ARG A 30 15.040 -0.974 5.814 1.00 4.15 N ATOM 465 CZ ARG A 30 16.084 -0.245 6.199 1.00 14.04 C ATOM 466 NH1 ARG A 30 16.184 0.186 7.456 1.00 54.20 N ATOM 467 NH2 ARG A 30 17.028 0.058 5.313 1.00 74.35 N ATOM 0 H ARG A 30 13.506 -5.843 4.859 1.00 4.43 H new ATOM 0 HA ARG A 30 13.857 -3.435 3.351 1.00 0.14 H new ATOM 0 HB2 ARG A 30 14.873 -4.434 6.027 1.00 1.03 H new ATOM 0 HB3 ARG A 30 15.475 -2.953 5.309 1.00 1.03 H new ATOM 0 HG2 ARG A 30 12.762 -2.520 5.244 1.00 31.31 H new ATOM 0 HG3 ARG A 30 12.936 -3.473 6.705 1.00 31.31 H new ATOM 0 HD2 ARG A 30 13.294 -0.949 7.005 1.00 75.13 H new ATOM 0 HD3 ARG A 30 14.581 -1.963 7.625 1.00 75.13 H new ATOM 0 HE ARG A 30 14.890 -1.079 4.810 1.00 4.15 H new ATOM 0 HH11 ARG A 30 15.456 -0.043 8.133 1.00 54.20 H new ATOM 0 HH12 ARG A 30 16.989 0.744 7.741 1.00 54.20 H new ATOM 0 HH21 ARG A 30 16.947 -0.268 4.350 1.00 74.35 H new ATOM 0 HH22 ARG A 30 17.833 0.616 5.596 1.00 74.35 H new ATOM 481 N CYS A 31 16.137 -3.782 2.461 1.00 21.01 N ATOM 482 CA CYS A 31 17.510 -3.892 2.094 1.00 50.42 C ATOM 483 C CYS A 31 18.269 -2.930 2.916 1.00 20.13 C ATOM 484 O CYS A 31 17.787 -1.804 3.190 1.00 70.40 O ATOM 485 CB CYS A 31 17.767 -3.631 0.637 1.00 73.41 C ATOM 486 SG CYS A 31 16.975 -4.790 -0.410 1.00 32.30 S ATOM 0 H CYS A 31 15.596 -3.088 1.945 1.00 21.01 H new ATOM 0 HA CYS A 31 17.826 -4.920 2.271 1.00 50.42 H new ATOM 0 HB2 CYS A 31 17.423 -2.627 0.386 1.00 73.41 H new ATOM 0 HB3 CYS A 31 18.841 -3.656 0.452 1.00 73.41 H new ATOM 0 HG CYS A 31 16.006 -5.367 0.236 1.00 32.30 H new ATOM 492 N LYS A 32 19.382 -3.368 3.361 1.00 34.31 N ATOM 493 CA LYS A 32 20.263 -2.598 4.139 1.00 33.40 C ATOM 494 C LYS A 32 21.650 -2.993 3.660 1.00 51.43 C ATOM 495 O LYS A 32 21.755 -3.909 2.805 1.00 70.43 O ATOM 496 CB LYS A 32 20.025 -2.951 5.614 1.00 55.31 C ATOM 497 CG LYS A 32 20.661 -2.016 6.620 1.00 71.30 C ATOM 498 CD LYS A 32 20.346 -2.446 8.041 1.00 54.41 C ATOM 499 CE LYS A 32 20.891 -1.459 9.059 1.00 2.12 C ATOM 500 NZ LYS A 32 22.361 -1.340 9.006 1.00 34.23 N ATOM 0 H LYS A 32 19.717 -4.315 3.184 1.00 34.31 H new ATOM 0 HA LYS A 32 20.127 -1.521 4.044 1.00 33.40 H new ATOM 0 HB2 LYS A 32 18.950 -2.974 5.795 1.00 55.31 H new ATOM 0 HB3 LYS A 32 20.400 -3.959 5.793 1.00 55.31 H new ATOM 0 HG2 LYS A 32 21.741 -1.999 6.473 1.00 71.30 H new ATOM 0 HG3 LYS A 32 20.301 -1.000 6.456 1.00 71.30 H new ATOM 0 HD2 LYS A 32 19.267 -2.537 8.163 1.00 54.41 H new ATOM 0 HD3 LYS A 32 20.772 -3.432 8.226 1.00 54.41 H new ATOM 0 HE2 LYS A 32 20.445 -0.480 8.885 1.00 2.12 H new ATOM 0 HE3 LYS A 32 20.592 -1.772 10.059 1.00 2.12 H new ATOM 0 HZ1 LYS A 32 22.692 -0.762 9.805 1.00 34.23 H new ATOM 0 HZ2 LYS A 32 22.788 -2.286 9.064 1.00 34.23 H new ATOM 0 HZ3 LYS A 32 22.641 -0.888 8.112 1.00 34.23 H new ATOM 514 N ILE A 33 22.695 -2.338 4.161 1.00 1.13 N ATOM 515 CA ILE A 33 24.071 -2.624 3.737 1.00 71.11 C ATOM 516 C ILE A 33 24.384 -4.127 3.841 1.00 45.04 C ATOM 517 O ILE A 33 25.070 -4.693 2.986 1.00 74.45 O ATOM 518 CB ILE A 33 25.104 -1.746 4.516 1.00 71.44 C ATOM 519 CG1 ILE A 33 24.843 -0.261 4.201 1.00 45.42 C ATOM 520 CG2 ILE A 33 26.542 -2.124 4.152 1.00 14.12 C ATOM 521 CD1 ILE A 33 25.741 0.711 4.937 1.00 62.01 C ATOM 0 H ILE A 33 22.618 -1.603 4.864 1.00 1.13 H new ATOM 0 HA ILE A 33 24.161 -2.353 2.685 1.00 71.11 H new ATOM 0 HB ILE A 33 24.980 -1.923 5.584 1.00 71.44 H new ATOM 0 HG12 ILE A 33 24.963 -0.105 3.129 1.00 45.42 H new ATOM 0 HG13 ILE A 33 23.806 -0.030 4.442 1.00 45.42 H new ATOM 0 HG21 ILE A 33 27.236 -1.496 4.710 1.00 14.12 H new ATOM 0 HG22 ILE A 33 26.718 -3.170 4.403 1.00 14.12 H new ATOM 0 HG23 ILE A 33 26.698 -1.976 3.083 1.00 14.12 H new ATOM 0 HD11 ILE A 33 25.484 1.731 4.652 1.00 62.01 H new ATOM 0 HD12 ILE A 33 25.605 0.589 6.012 1.00 62.01 H new ATOM 0 HD13 ILE A 33 26.781 0.513 4.678 1.00 62.01 H new ATOM 533 N LYS A 34 23.831 -4.774 4.843 1.00 25.45 N ATOM 534 CA LYS A 34 23.942 -6.197 4.942 1.00 21.51 C ATOM 535 C LYS A 34 22.664 -6.943 4.594 1.00 5.30 C ATOM 536 O LYS A 34 21.993 -7.501 5.472 1.00 40.12 O ATOM 537 CB LYS A 34 24.583 -6.692 6.244 1.00 14.23 C ATOM 538 CG LYS A 34 26.102 -6.596 6.253 1.00 64.21 C ATOM 539 CD LYS A 34 26.708 -7.559 5.230 1.00 14.02 C ATOM 540 CE LYS A 34 28.214 -7.456 5.184 1.00 22.14 C ATOM 541 NZ LYS A 34 28.812 -8.402 4.213 1.00 3.12 N ATOM 0 H LYS A 34 23.303 -4.331 5.595 1.00 25.45 H new ATOM 0 HA LYS A 34 24.654 -6.455 4.158 1.00 21.51 H new ATOM 0 HB2 LYS A 34 24.186 -6.112 7.077 1.00 14.23 H new ATOM 0 HB3 LYS A 34 24.292 -7.729 6.410 1.00 14.23 H new ATOM 0 HG2 LYS A 34 26.409 -5.575 6.026 1.00 64.21 H new ATOM 0 HG3 LYS A 34 26.481 -6.828 7.248 1.00 64.21 H new ATOM 0 HD2 LYS A 34 26.421 -8.581 5.479 1.00 14.02 H new ATOM 0 HD3 LYS A 34 26.299 -7.345 4.243 1.00 14.02 H new ATOM 0 HE2 LYS A 34 28.499 -6.438 4.919 1.00 22.14 H new ATOM 0 HE3 LYS A 34 28.620 -7.652 6.176 1.00 22.14 H new ATOM 0 HZ1 LYS A 34 29.846 -8.295 4.216 1.00 3.12 H new ATOM 0 HZ2 LYS A 34 28.564 -9.376 4.479 1.00 3.12 H new ATOM 0 HZ3 LYS A 34 28.446 -8.200 3.261 1.00 3.12 H new ATOM 555 N LEU A 35 22.290 -6.841 3.318 1.00 24.13 N ATOM 556 CA LEU A 35 21.290 -7.668 2.680 1.00 4.21 C ATOM 557 C LEU A 35 19.867 -7.446 3.184 1.00 25.34 C ATOM 558 O LEU A 35 19.534 -6.388 3.746 1.00 43.33 O ATOM 559 CB LEU A 35 21.686 -9.122 2.827 1.00 63.24 C ATOM 560 CG LEU A 35 23.018 -9.529 2.236 1.00 24.01 C ATOM 561 CD1 LEU A 35 23.302 -10.980 2.550 1.00 62.32 C ATOM 562 CD2 LEU A 35 23.054 -9.288 0.735 1.00 74.15 C ATOM 0 H LEU A 35 22.696 -6.152 2.685 1.00 24.13 H new ATOM 0 HA LEU A 35 21.265 -7.375 1.631 1.00 4.21 H new ATOM 0 HB2 LEU A 35 21.697 -9.365 3.889 1.00 63.24 H new ATOM 0 HB3 LEU A 35 20.909 -9.734 2.368 1.00 63.24 H new ATOM 0 HG LEU A 35 23.794 -8.911 2.687 1.00 24.01 H new ATOM 0 HD11 LEU A 35 24.263 -11.264 2.121 1.00 62.32 H new ATOM 0 HD12 LEU A 35 23.332 -11.119 3.631 1.00 62.32 H new ATOM 0 HD13 LEU A 35 22.516 -11.605 2.126 1.00 62.32 H new ATOM 0 HD21 LEU A 35 24.024 -9.591 0.341 1.00 74.15 H new ATOM 0 HD22 LEU A 35 22.269 -9.871 0.254 1.00 74.15 H new ATOM 0 HD23 LEU A 35 22.895 -8.229 0.533 1.00 74.15 H new ATOM 574 N CYS A 36 19.029 -8.440 2.902 1.00 3.14 N ATOM 575 CA CYS A 36 17.633 -8.433 3.250 1.00 3.45 C ATOM 576 C CYS A 36 17.459 -8.595 4.740 1.00 52.23 C ATOM 577 O CYS A 36 17.705 -9.665 5.305 1.00 33.35 O ATOM 578 CB CYS A 36 16.874 -9.564 2.523 1.00 2.23 C ATOM 579 SG CYS A 36 15.077 -9.510 2.739 1.00 2.21 S ATOM 0 H CYS A 36 19.320 -9.287 2.414 1.00 3.14 H new ATOM 0 HA CYS A 36 17.220 -7.474 2.938 1.00 3.45 H new ATOM 0 HB2 CYS A 36 17.102 -9.514 1.458 1.00 2.23 H new ATOM 0 HB3 CYS A 36 17.243 -10.524 2.883 1.00 2.23 H new ATOM 0 HG CYS A 36 14.599 -10.718 2.699 1.00 2.21 H new ATOM 585 N LEU A 37 17.077 -7.548 5.361 1.00 21.40 N ATOM 586 CA LEU A 37 16.785 -7.542 6.713 1.00 11.04 C ATOM 587 C LEU A 37 15.296 -7.349 6.862 1.00 53.50 C ATOM 588 O LEU A 37 14.779 -6.261 6.686 1.00 3.34 O ATOM 589 CB LEU A 37 17.560 -6.438 7.410 1.00 11.54 C ATOM 590 CG LEU A 37 17.276 -6.270 8.887 1.00 43.20 C ATOM 591 CD1 LEU A 37 17.632 -7.534 9.665 1.00 3.35 C ATOM 592 CD2 LEU A 37 18.001 -5.063 9.439 1.00 53.22 C ATOM 0 H LEU A 37 16.959 -6.641 4.910 1.00 21.40 H new ATOM 0 HA LEU A 37 17.079 -8.483 7.177 1.00 11.04 H new ATOM 0 HB2 LEU A 37 18.625 -6.631 7.283 1.00 11.54 H new ATOM 0 HB3 LEU A 37 17.345 -5.495 6.908 1.00 11.54 H new ATOM 0 HG LEU A 37 16.206 -6.102 9.007 1.00 43.20 H new ATOM 0 HD11 LEU A 37 17.417 -7.383 10.723 1.00 3.35 H new ATOM 0 HD12 LEU A 37 17.041 -8.370 9.291 1.00 3.35 H new ATOM 0 HD13 LEU A 37 18.692 -7.753 9.538 1.00 3.35 H new ATOM 0 HD21 LEU A 37 17.782 -4.962 10.502 1.00 53.22 H new ATOM 0 HD22 LEU A 37 19.075 -5.188 9.300 1.00 53.22 H new ATOM 0 HD23 LEU A 37 17.669 -4.168 8.914 1.00 53.22 H new ATOM 604 N LYS A 38 14.615 -8.434 7.024 1.00 73.24 N ATOM 605 CA LYS A 38 13.203 -8.430 7.292 1.00 43.45 C ATOM 606 C LYS A 38 12.886 -7.612 8.553 1.00 1.13 C ATOM 607 O LYS A 38 13.378 -7.901 9.640 1.00 74.23 O ATOM 608 CB LYS A 38 12.731 -9.869 7.405 1.00 14.15 C ATOM 609 CG LYS A 38 13.516 -10.696 8.404 1.00 22.41 C ATOM 610 CD LYS A 38 13.373 -12.142 8.083 1.00 71.10 C ATOM 611 CE LYS A 38 14.156 -13.027 9.028 1.00 13.31 C ATOM 612 NZ LYS A 38 14.075 -14.441 8.626 1.00 20.12 N ATOM 0 H LYS A 38 15.024 -9.367 6.974 1.00 73.24 H new ATOM 0 HA LYS A 38 12.666 -7.948 6.475 1.00 43.45 H new ATOM 0 HB2 LYS A 38 11.679 -9.875 7.690 1.00 14.15 H new ATOM 0 HB3 LYS A 38 12.798 -10.341 6.425 1.00 14.15 H new ATOM 0 HG2 LYS A 38 14.568 -10.411 8.380 1.00 22.41 H new ATOM 0 HG3 LYS A 38 13.156 -10.501 9.414 1.00 22.41 H new ATOM 0 HD2 LYS A 38 12.319 -12.417 8.123 1.00 71.10 H new ATOM 0 HD3 LYS A 38 13.710 -12.319 7.062 1.00 71.10 H new ATOM 0 HE2 LYS A 38 15.199 -12.711 9.046 1.00 13.31 H new ATOM 0 HE3 LYS A 38 13.771 -12.912 10.041 1.00 13.31 H new ATOM 0 HZ1 LYS A 38 14.922 -14.945 8.957 1.00 20.12 H new ATOM 0 HZ2 LYS A 38 13.228 -14.874 9.047 1.00 20.12 H new ATOM 0 HZ3 LYS A 38 14.017 -14.504 7.590 1.00 20.12 H new ATOM 626 N ILE A 39 12.133 -6.565 8.376 1.00 53.53 N ATOM 627 CA ILE A 39 11.743 -5.707 9.451 1.00 13.22 C ATOM 628 C ILE A 39 10.254 -5.831 9.703 1.00 63.22 C ATOM 629 O ILE A 39 9.861 -6.465 10.707 1.00 75.23 O ATOM 630 CB ILE A 39 12.161 -4.222 9.224 1.00 41.35 C ATOM 631 CG1 ILE A 39 13.697 -4.090 9.244 1.00 22.22 C ATOM 632 CG2 ILE A 39 11.536 -3.288 10.266 1.00 33.45 C ATOM 633 CD1 ILE A 39 14.356 -4.524 10.544 1.00 22.24 C ATOM 634 OXT ILE A 39 9.450 -5.361 8.863 1.00 0.00 O ATOM 0 H ILE A 39 11.769 -6.281 7.466 1.00 53.53 H new ATOM 0 HA ILE A 39 12.280 -6.036 10.340 1.00 13.22 H new ATOM 0 HB ILE A 39 11.787 -3.922 8.245 1.00 41.35 H new ATOM 0 HG12 ILE A 39 14.110 -4.683 8.428 1.00 22.22 H new ATOM 0 HG13 ILE A 39 13.961 -3.051 9.048 1.00 22.22 H new ATOM 0 HG21 ILE A 39 11.852 -2.263 10.072 1.00 33.45 H new ATOM 0 HG22 ILE A 39 10.449 -3.350 10.205 1.00 33.45 H new ATOM 0 HG23 ILE A 39 11.861 -3.586 11.263 1.00 33.45 H new ATOM 0 HD11 ILE A 39 15.436 -4.396 10.465 1.00 22.24 H new ATOM 0 HD12 ILE A 39 13.977 -3.915 11.365 1.00 22.24 H new ATOM 0 HD13 ILE A 39 14.128 -5.573 10.735 1.00 22.24 H new