USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 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 -114:sc= -3.01! USER MOD Set 1.2: A 36 CYS SG : rot 167:sc= -3.29! USER MOD Set 2.1: A 8 CYS SG : rot 78:sc= -4.47! USER MOD Set 2.2: A 31 CYS SG : rot 98:sc= -8.07! USER MOD Set 3.1: A 7 SER OG : rot -140:sc= -0.714 USER MOD Set 3.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 4 CYS SG : rot 165:sc= -6.15! USER MOD Set 4.2: A 17 CYS SG : rot 119:sc= -9.1! USER MOD Single : A 11 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+ -134:sc= -0.978 (180deg=-1.58) USER MOD Single : A 20 LYS NZ :NH3+ 133:sc= -0.156 (180deg=-0.729) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= -0.0208 (180deg=-0.174) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 165:sc= -0.035 (180deg=-0.238) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 3.838 -0.876 -0.844 1.00 42.15 N ATOM 23 CA PHE A 2 5.010 -1.735 -0.711 1.00 21.51 C ATOM 24 C PHE A 2 5.492 -2.066 -2.115 1.00 35.41 C ATOM 25 O PHE A 2 6.165 -3.060 -2.358 1.00 35.01 O ATOM 26 CB PHE A 2 4.640 -3.014 0.051 1.00 20.41 C ATOM 27 CG PHE A 2 5.766 -3.607 0.873 1.00 41.24 C ATOM 28 CD1 PHE A 2 6.003 -3.125 2.146 1.00 31.44 C ATOM 29 CD2 PHE A 2 6.570 -4.642 0.396 1.00 74.23 C ATOM 30 CE1 PHE A 2 7.003 -3.647 2.928 1.00 64.34 C ATOM 31 CE2 PHE A 2 7.580 -5.164 1.193 1.00 1.45 C ATOM 32 CZ PHE A 2 7.787 -4.663 2.454 1.00 44.11 C ATOM 0 HA PHE A 2 5.799 -1.233 -0.150 1.00 21.51 H new ATOM 0 HB2 PHE A 2 3.801 -2.797 0.712 1.00 20.41 H new ATOM 0 HB3 PHE A 2 4.298 -3.761 -0.665 1.00 20.41 H new ATOM 0 HD1 PHE A 2 5.391 -2.324 2.532 1.00 31.44 H new ATOM 0 HD2 PHE A 2 6.407 -5.038 -0.595 1.00 74.23 H new ATOM 0 HE1 PHE A 2 7.171 -3.255 3.920 1.00 64.34 H new ATOM 0 HE2 PHE A 2 8.203 -5.964 0.821 1.00 1.45 H new ATOM 0 HZ PHE A 2 8.571 -5.072 3.074 1.00 44.11 H new ATOM 42 N GLU A 3 5.137 -1.199 -3.034 1.00 51.23 N ATOM 43 CA GLU A 3 5.510 -1.354 -4.409 1.00 43.42 C ATOM 44 C GLU A 3 6.925 -0.839 -4.597 1.00 74.21 C ATOM 45 O GLU A 3 7.182 0.370 -4.542 1.00 2.54 O ATOM 46 CB GLU A 3 4.534 -0.615 -5.321 1.00 15.42 C ATOM 47 CG GLU A 3 3.091 -1.078 -5.179 1.00 72.32 C ATOM 48 CD GLU A 3 2.911 -2.545 -5.499 1.00 21.31 C ATOM 49 OE1 GLU A 3 2.778 -2.892 -6.690 1.00 35.24 O ATOM 50 OE2 GLU A 3 2.868 -3.378 -4.568 1.00 55.33 O ATOM 0 H GLU A 3 4.580 -0.366 -2.843 1.00 51.23 H new ATOM 0 HA GLU A 3 5.473 -2.409 -4.679 1.00 43.42 H new ATOM 0 HB2 GLU A 3 4.586 0.452 -5.105 1.00 15.42 H new ATOM 0 HB3 GLU A 3 4.848 -0.747 -6.356 1.00 15.42 H new ATOM 0 HG2 GLU A 3 2.752 -0.889 -4.160 1.00 72.32 H new ATOM 0 HG3 GLU A 3 2.458 -0.486 -5.840 1.00 72.32 H new ATOM 57 N CYS A 4 7.826 -1.747 -4.766 1.00 42.40 N ATOM 58 CA CYS A 4 9.234 -1.469 -4.907 1.00 34.11 C ATOM 59 C CYS A 4 9.893 -2.614 -5.664 1.00 73.12 C ATOM 60 O CYS A 4 9.194 -3.491 -6.202 1.00 35.05 O ATOM 61 CB CYS A 4 9.855 -1.274 -3.506 1.00 72.13 C ATOM 62 SG CYS A 4 9.239 -2.424 -2.263 1.00 61.11 S ATOM 0 H CYS A 4 7.605 -2.742 -4.813 1.00 42.40 H new ATOM 0 HA CYS A 4 9.393 -0.552 -5.475 1.00 34.11 H new ATOM 0 HB2 CYS A 4 10.937 -1.382 -3.581 1.00 72.13 H new ATOM 0 HB3 CYS A 4 9.659 -0.255 -3.172 1.00 72.13 H new ATOM 0 HG CYS A 4 10.026 -2.407 -1.228 1.00 61.11 H new ATOM 68 N VAL A 5 11.198 -2.639 -5.704 1.00 73.10 N ATOM 69 CA VAL A 5 11.916 -3.683 -6.395 1.00 13.45 C ATOM 70 C VAL A 5 12.624 -4.485 -5.335 1.00 61.14 C ATOM 71 O VAL A 5 12.644 -4.070 -4.201 1.00 1.34 O ATOM 72 CB VAL A 5 12.960 -3.111 -7.405 1.00 72.41 C ATOM 73 CG1 VAL A 5 14.191 -2.513 -6.731 1.00 41.11 C ATOM 74 CG2 VAL A 5 13.323 -4.123 -8.473 1.00 21.31 C ATOM 0 H VAL A 5 11.794 -1.940 -5.261 1.00 73.10 H new ATOM 0 HA VAL A 5 11.220 -4.288 -6.976 1.00 13.45 H new ATOM 0 HB VAL A 5 12.469 -2.276 -7.904 1.00 72.41 H new ATOM 0 HG11 VAL A 5 14.874 -2.135 -7.491 1.00 41.11 H new ATOM 0 HG12 VAL A 5 13.887 -1.696 -6.077 1.00 41.11 H new ATOM 0 HG13 VAL A 5 14.693 -3.281 -6.142 1.00 41.11 H new ATOM 0 HG21 VAL A 5 14.052 -3.686 -9.156 1.00 21.31 H new ATOM 0 HG22 VAL A 5 13.751 -5.009 -8.004 1.00 21.31 H new ATOM 0 HG23 VAL A 5 12.428 -4.403 -9.028 1.00 21.31 H new ATOM 84 N PHE A 6 13.119 -5.640 -5.664 1.00 12.20 N ATOM 85 CA PHE A 6 13.897 -6.377 -4.730 1.00 22.13 C ATOM 86 C PHE A 6 15.100 -6.888 -5.453 1.00 3.43 C ATOM 87 O PHE A 6 15.445 -8.065 -5.398 1.00 20.14 O ATOM 88 CB PHE A 6 13.137 -7.521 -4.084 1.00 31.02 C ATOM 89 CG PHE A 6 13.754 -8.003 -2.766 1.00 41.11 C ATOM 90 CD1 PHE A 6 14.711 -9.016 -2.732 1.00 42.35 C ATOM 91 CD2 PHE A 6 13.342 -7.455 -1.562 1.00 1.52 C ATOM 92 CE1 PHE A 6 15.235 -9.458 -1.531 1.00 2.31 C ATOM 93 CE2 PHE A 6 13.857 -7.900 -0.359 1.00 63.35 C ATOM 94 CZ PHE A 6 14.805 -8.903 -0.345 1.00 25.00 C ATOM 0 H PHE A 6 12.995 -6.087 -6.572 1.00 12.20 H new ATOM 0 HA PHE A 6 14.175 -5.715 -3.910 1.00 22.13 H new ATOM 0 HB2 PHE A 6 12.110 -7.206 -3.900 1.00 31.02 H new ATOM 0 HB3 PHE A 6 13.094 -8.357 -4.782 1.00 31.02 H new ATOM 0 HD1 PHE A 6 15.048 -9.462 -3.656 1.00 42.35 H new ATOM 0 HD2 PHE A 6 12.605 -6.666 -1.564 1.00 1.52 H new ATOM 0 HE1 PHE A 6 15.982 -10.238 -1.522 1.00 2.31 H new ATOM 0 HE2 PHE A 6 13.518 -7.463 0.569 1.00 63.35 H new ATOM 0 HZ PHE A 6 15.209 -9.252 0.594 1.00 25.00 H new ATOM 104 N SER A 7 15.725 -6.009 -6.198 1.00 72.05 N ATOM 105 CA SER A 7 16.988 -6.370 -6.807 1.00 32.14 C ATOM 106 C SER A 7 18.062 -6.448 -5.722 1.00 62.11 C ATOM 107 O SER A 7 19.161 -6.903 -5.938 1.00 14.43 O ATOM 108 CB SER A 7 17.358 -5.359 -7.846 1.00 41.01 C ATOM 109 OG SER A 7 16.280 -5.129 -8.718 1.00 15.01 O ATOM 0 H SER A 7 15.395 -5.064 -6.395 1.00 72.05 H new ATOM 0 HA SER A 7 16.902 -7.342 -7.292 1.00 32.14 H new ATOM 0 HB2 SER A 7 17.649 -4.425 -7.365 1.00 41.01 H new ATOM 0 HB3 SER A 7 18.222 -5.710 -8.411 1.00 41.01 H new ATOM 0 HG SER A 7 16.614 -5.042 -9.635 1.00 15.01 H new ATOM 115 N CYS A 8 17.697 -5.945 -4.575 1.00 12.30 N ATOM 116 CA CYS A 8 18.488 -5.920 -3.355 1.00 44.52 C ATOM 117 C CYS A 8 19.807 -5.099 -3.525 1.00 33.04 C ATOM 118 O CYS A 8 20.691 -5.088 -2.670 1.00 2.50 O ATOM 119 CB CYS A 8 18.658 -7.359 -2.783 1.00 73.21 C ATOM 120 SG CYS A 8 19.256 -7.431 -1.071 1.00 11.54 S ATOM 0 H CYS A 8 16.782 -5.512 -4.450 1.00 12.30 H new ATOM 0 HA CYS A 8 17.946 -5.369 -2.586 1.00 44.52 H new ATOM 0 HB2 CYS A 8 17.699 -7.873 -2.840 1.00 73.21 H new ATOM 0 HB3 CYS A 8 19.352 -7.908 -3.419 1.00 73.21 H new ATOM 0 HG CYS A 8 18.278 -7.160 -0.258 1.00 11.54 H new ATOM 126 N ASP A 9 19.878 -4.396 -4.648 1.00 73.33 N ATOM 127 CA ASP A 9 20.908 -3.436 -4.948 1.00 34.13 C ATOM 128 C ASP A 9 20.610 -2.208 -4.173 1.00 21.02 C ATOM 129 O ASP A 9 19.477 -1.762 -4.162 1.00 73.13 O ATOM 130 CB ASP A 9 20.835 -2.999 -6.389 1.00 0.21 C ATOM 131 CG ASP A 9 21.220 -4.022 -7.436 1.00 44.01 C ATOM 132 OD1 ASP A 9 20.350 -4.771 -7.894 1.00 54.24 O ATOM 133 OD2 ASP A 9 22.402 -4.042 -7.874 1.00 34.43 O ATOM 0 H ASP A 9 19.190 -4.489 -5.396 1.00 73.33 H new ATOM 0 HA ASP A 9 21.874 -3.888 -4.723 1.00 34.13 H new ATOM 0 HB2 ASP A 9 19.815 -2.672 -6.593 1.00 0.21 H new ATOM 0 HB3 ASP A 9 21.479 -2.129 -6.512 1.00 0.21 H new ATOM 138 N ILE A 10 21.600 -1.623 -3.631 1.00 52.13 N ATOM 139 CA ILE A 10 21.466 -0.435 -2.800 1.00 2.15 C ATOM 140 C ILE A 10 20.984 0.816 -3.607 1.00 55.14 C ATOM 141 O ILE A 10 20.399 1.746 -3.048 1.00 4.23 O ATOM 142 CB ILE A 10 22.811 -0.151 -2.075 1.00 54.24 C ATOM 143 CG1 ILE A 10 22.722 1.110 -1.202 1.00 75.23 C ATOM 144 CG2 ILE A 10 23.940 -0.059 -3.089 1.00 72.04 C ATOM 145 CD1 ILE A 10 23.986 1.446 -0.439 1.00 32.14 C ATOM 0 H ILE A 10 22.563 -1.942 -3.737 1.00 52.13 H new ATOM 0 HA ILE A 10 20.691 -0.633 -2.060 1.00 2.15 H new ATOM 0 HB ILE A 10 23.026 -0.982 -1.403 1.00 54.24 H new ATOM 0 HG12 ILE A 10 22.462 1.957 -1.837 1.00 75.23 H new ATOM 0 HG13 ILE A 10 21.907 0.984 -0.489 1.00 75.23 H new ATOM 0 HG21 ILE A 10 24.878 0.140 -2.572 1.00 72.04 H new ATOM 0 HG22 ILE A 10 24.018 -1.000 -3.633 1.00 72.04 H new ATOM 0 HG23 ILE A 10 23.734 0.749 -3.791 1.00 72.04 H new ATOM 0 HD11 ILE A 10 23.827 2.351 0.148 1.00 32.14 H new ATOM 0 HD12 ILE A 10 24.239 0.621 0.227 1.00 32.14 H new ATOM 0 HD13 ILE A 10 24.803 1.609 -1.142 1.00 32.14 H new ATOM 157 N LYS A 11 21.203 0.820 -4.917 1.00 43.13 N ATOM 158 CA LYS A 11 20.806 1.964 -5.743 1.00 62.51 C ATOM 159 C LYS A 11 19.346 1.898 -6.213 1.00 33.12 C ATOM 160 O LYS A 11 18.866 2.809 -6.886 1.00 22.12 O ATOM 161 CB LYS A 11 21.736 2.137 -6.948 1.00 3.42 C ATOM 162 CG LYS A 11 23.171 2.509 -6.587 1.00 12.44 C ATOM 163 CD LYS A 11 24.054 2.670 -7.825 1.00 73.50 C ATOM 164 CE LYS A 11 23.584 3.807 -8.718 1.00 63.10 C ATOM 165 NZ LYS A 11 24.446 3.986 -9.902 1.00 51.00 N ATOM 0 H LYS A 11 21.647 0.057 -5.428 1.00 43.13 H new ATOM 0 HA LYS A 11 20.896 2.835 -5.094 1.00 62.51 H new ATOM 0 HB2 LYS A 11 21.747 1.209 -7.520 1.00 3.42 H new ATOM 0 HB3 LYS A 11 21.326 2.908 -7.600 1.00 3.42 H new ATOM 0 HG2 LYS A 11 23.172 3.439 -6.019 1.00 12.44 H new ATOM 0 HG3 LYS A 11 23.592 1.740 -5.940 1.00 12.44 H new ATOM 0 HD2 LYS A 11 25.082 2.855 -7.515 1.00 73.50 H new ATOM 0 HD3 LYS A 11 24.054 1.740 -8.393 1.00 73.50 H new ATOM 0 HE2 LYS A 11 22.562 3.612 -9.042 1.00 63.10 H new ATOM 0 HE3 LYS A 11 23.565 4.733 -8.143 1.00 63.10 H new ATOM 0 HZ1 LYS A 11 24.085 4.772 -10.479 1.00 51.00 H new ATOM 0 HZ2 LYS A 11 25.417 4.199 -9.596 1.00 51.00 H new ATOM 0 HZ3 LYS A 11 24.445 3.113 -10.467 1.00 51.00 H new ATOM 179 N LYS A 12 18.649 0.846 -5.878 1.00 2.32 N ATOM 180 CA LYS A 12 17.275 0.691 -6.303 1.00 54.23 C ATOM 181 C LYS A 12 16.427 0.133 -5.179 1.00 15.45 C ATOM 182 O LYS A 12 15.341 0.642 -4.895 1.00 15.11 O ATOM 183 CB LYS A 12 17.235 -0.135 -7.578 1.00 11.32 C ATOM 184 CG LYS A 12 17.923 -1.466 -7.482 1.00 34.42 C ATOM 185 CD LYS A 12 18.259 -2.029 -8.852 1.00 13.31 C ATOM 186 CE LYS A 12 17.036 -2.215 -9.726 1.00 20.54 C ATOM 187 NZ LYS A 12 17.405 -2.734 -11.046 1.00 73.53 N ATOM 0 H LYS A 12 19.007 0.078 -5.310 1.00 2.32 H new ATOM 0 HA LYS A 12 16.837 1.661 -6.540 1.00 54.23 H new ATOM 0 HB2 LYS A 12 16.194 -0.298 -7.857 1.00 11.32 H new ATOM 0 HB3 LYS A 12 17.694 0.440 -8.382 1.00 11.32 H new ATOM 0 HG2 LYS A 12 18.838 -1.361 -6.898 1.00 34.42 H new ATOM 0 HG3 LYS A 12 17.283 -2.168 -6.948 1.00 34.42 H new ATOM 0 HD2 LYS A 12 18.959 -1.361 -9.353 1.00 13.31 H new ATOM 0 HD3 LYS A 12 18.764 -2.988 -8.732 1.00 13.31 H new ATOM 0 HE2 LYS A 12 16.341 -2.902 -9.243 1.00 20.54 H new ATOM 0 HE3 LYS A 12 16.517 -1.263 -9.838 1.00 20.54 H new ATOM 0 HZ1 LYS A 12 16.549 -2.852 -11.624 1.00 73.53 H new ATOM 0 HZ2 LYS A 12 18.050 -2.065 -11.514 1.00 73.53 H new ATOM 0 HZ3 LYS A 12 17.879 -3.653 -10.937 1.00 73.53 H new ATOM 201 N GLU A 13 16.921 -0.895 -4.549 1.00 63.34 N ATOM 202 CA GLU A 13 16.385 -1.398 -3.363 1.00 3.13 C ATOM 203 C GLU A 13 17.108 -0.650 -2.237 1.00 75.33 C ATOM 204 O GLU A 13 17.849 0.311 -2.506 1.00 73.32 O ATOM 205 CB GLU A 13 16.671 -2.887 -3.307 1.00 31.41 C ATOM 206 CG GLU A 13 15.430 -3.720 -3.081 1.00 75.30 C ATOM 207 CD GLU A 13 14.857 -3.577 -1.701 1.00 4.21 C ATOM 208 OE1 GLU A 13 14.647 -2.441 -1.245 1.00 13.55 O ATOM 209 OE2 GLU A 13 14.639 -4.592 -1.057 1.00 55.41 O ATOM 0 H GLU A 13 17.738 -1.409 -4.878 1.00 63.34 H new ATOM 0 HA GLU A 13 15.307 -1.261 -3.282 1.00 3.13 H new ATOM 0 HB2 GLU A 13 17.144 -3.196 -4.239 1.00 31.41 H new ATOM 0 HB3 GLU A 13 17.385 -3.084 -2.507 1.00 31.41 H new ATOM 0 HG2 GLU A 13 14.673 -3.435 -3.812 1.00 75.30 H new ATOM 0 HG3 GLU A 13 15.668 -4.768 -3.260 1.00 75.30 H new ATOM 216 N GLY A 14 16.905 -1.025 -1.041 1.00 42.54 N ATOM 217 CA GLY A 14 17.593 -0.388 0.034 1.00 52.43 C ATOM 218 C GLY A 14 16.618 0.130 1.021 1.00 20.12 C ATOM 219 O GLY A 14 16.656 1.301 1.400 1.00 71.13 O ATOM 0 H GLY A 14 16.268 -1.772 -0.766 1.00 42.54 H new ATOM 0 HA2 GLY A 14 18.269 -1.095 0.514 1.00 52.43 H new ATOM 0 HA3 GLY A 14 18.205 0.429 -0.348 1.00 52.43 H new ATOM 223 N LYS A 15 15.785 -0.753 1.478 1.00 42.34 N ATOM 224 CA LYS A 15 14.626 -0.430 2.297 1.00 64.41 C ATOM 225 C LYS A 15 13.848 -1.724 2.498 1.00 13.14 C ATOM 226 O LYS A 15 14.263 -2.741 1.961 1.00 54.31 O ATOM 227 CB LYS A 15 13.740 0.639 1.579 1.00 72.12 C ATOM 228 CG LYS A 15 13.254 0.240 0.189 1.00 2.02 C ATOM 229 CD LYS A 15 12.337 1.290 -0.431 1.00 32.13 C ATOM 230 CE LYS A 15 13.044 2.619 -0.627 1.00 24.30 C ATOM 231 NZ LYS A 15 12.146 3.641 -1.190 1.00 42.32 N ATOM 0 H LYS A 15 15.883 -1.751 1.294 1.00 42.34 H new ATOM 0 HA LYS A 15 14.929 -0.012 3.257 1.00 64.41 H new ATOM 0 HB2 LYS A 15 12.873 0.851 2.205 1.00 72.12 H new ATOM 0 HB3 LYS A 15 14.308 1.566 1.497 1.00 72.12 H new ATOM 0 HG2 LYS A 15 14.114 0.083 -0.462 1.00 2.02 H new ATOM 0 HG3 LYS A 15 12.724 -0.710 0.252 1.00 2.02 H new ATOM 0 HD2 LYS A 15 11.971 0.929 -1.392 1.00 32.13 H new ATOM 0 HD3 LYS A 15 11.466 1.434 0.209 1.00 32.13 H new ATOM 0 HE2 LYS A 15 13.435 2.967 0.329 1.00 24.30 H new ATOM 0 HE3 LYS A 15 13.898 2.481 -1.290 1.00 24.30 H new ATOM 0 HZ1 LYS A 15 12.667 4.533 -1.308 1.00 42.32 H new ATOM 0 HZ2 LYS A 15 11.792 3.321 -2.114 1.00 42.32 H new ATOM 0 HZ3 LYS A 15 11.344 3.791 -0.545 1.00 42.32 H new ATOM 245 N PRO A 16 12.762 -1.749 3.316 1.00 33.43 N ATOM 246 CA PRO A 16 11.953 -2.952 3.456 1.00 5.12 C ATOM 247 C PRO A 16 11.151 -3.215 2.193 1.00 72.44 C ATOM 248 O PRO A 16 10.230 -2.451 1.861 1.00 21.31 O ATOM 249 CB PRO A 16 11.005 -2.655 4.630 1.00 71.14 C ATOM 250 CG PRO A 16 11.469 -1.361 5.218 1.00 70.22 C ATOM 251 CD PRO A 16 12.250 -0.651 4.157 1.00 44.33 C ATOM 0 HA PRO A 16 12.568 -3.835 3.627 1.00 5.12 H new ATOM 0 HB2 PRO A 16 9.973 -2.580 4.288 1.00 71.14 H new ATOM 0 HB3 PRO A 16 11.039 -3.454 5.370 1.00 71.14 H new ATOM 0 HG2 PRO A 16 10.620 -0.758 5.540 1.00 70.22 H new ATOM 0 HG3 PRO A 16 12.087 -1.537 6.098 1.00 70.22 H new ATOM 0 HD2 PRO A 16 11.622 0.033 3.586 1.00 44.33 H new ATOM 0 HD3 PRO A 16 13.061 -0.060 4.583 1.00 44.33 H new ATOM 259 N CYS A 17 11.510 -4.243 1.484 1.00 73.40 N ATOM 260 CA CYS A 17 10.836 -4.597 0.287 1.00 52.23 C ATOM 261 C CYS A 17 10.488 -6.083 0.235 1.00 24.22 C ATOM 262 O CYS A 17 10.716 -6.846 1.192 1.00 43.10 O ATOM 263 CB CYS A 17 11.612 -4.158 -0.946 1.00 53.43 C ATOM 264 SG CYS A 17 11.772 -2.375 -1.136 1.00 21.14 S ATOM 0 H CYS A 17 12.285 -4.859 1.728 1.00 73.40 H new ATOM 0 HA CYS A 17 9.891 -4.054 0.288 1.00 52.23 H new ATOM 0 HB2 CYS A 17 12.609 -4.597 -0.907 1.00 53.43 H new ATOM 0 HB3 CYS A 17 11.121 -4.562 -1.831 1.00 53.43 H new ATOM 0 HG CYS A 17 13.030 -2.049 -1.125 1.00 21.14 H new ATOM 270 N LYS A 18 9.896 -6.444 -0.875 1.00 11.44 N ATOM 271 CA LYS A 18 9.328 -7.740 -1.132 1.00 2.13 C ATOM 272 C LYS A 18 10.228 -8.637 -2.014 1.00 60.11 C ATOM 273 O LYS A 18 10.331 -8.424 -3.231 1.00 40.52 O ATOM 274 CB LYS A 18 7.924 -7.568 -1.730 1.00 23.40 C ATOM 275 CG LYS A 18 7.772 -6.916 -3.121 1.00 12.31 C ATOM 276 CD LYS A 18 8.385 -5.488 -3.307 1.00 13.25 C ATOM 277 CE LYS A 18 9.846 -5.517 -3.844 1.00 24.02 C ATOM 278 NZ LYS A 18 9.889 -6.176 -5.161 1.00 20.23 N ATOM 0 H LYS A 18 9.793 -5.807 -1.665 1.00 11.44 H new ATOM 0 HA LYS A 18 9.252 -8.267 -0.181 1.00 2.13 H new ATOM 0 HB2 LYS A 18 7.465 -8.555 -1.779 1.00 23.40 H new ATOM 0 HB3 LYS A 18 7.337 -6.978 -1.026 1.00 23.40 H new ATOM 0 HG2 LYS A 18 8.227 -7.579 -3.857 1.00 12.31 H new ATOM 0 HG3 LYS A 18 6.709 -6.861 -3.355 1.00 12.31 H new ATOM 0 HD2 LYS A 18 7.762 -4.918 -3.996 1.00 13.25 H new ATOM 0 HD3 LYS A 18 8.365 -4.963 -2.352 1.00 13.25 H new ATOM 0 HE2 LYS A 18 10.232 -4.501 -3.924 1.00 24.02 H new ATOM 0 HE3 LYS A 18 10.489 -6.048 -3.142 1.00 24.02 H new ATOM 0 HZ1 LYS A 18 10.676 -6.856 -5.184 1.00 20.23 H new ATOM 0 HZ2 LYS A 18 8.993 -6.678 -5.328 1.00 20.23 H new ATOM 0 HZ3 LYS A 18 10.028 -5.461 -5.903 1.00 20.23 H new ATOM 292 N PRO A 19 10.904 -9.637 -1.403 1.00 12.00 N ATOM 293 CA PRO A 19 11.867 -10.525 -2.085 1.00 50.45 C ATOM 294 C PRO A 19 11.347 -11.121 -3.381 1.00 4.22 C ATOM 295 O PRO A 19 10.283 -11.765 -3.420 1.00 23.33 O ATOM 296 CB PRO A 19 12.114 -11.646 -1.085 1.00 4.20 C ATOM 297 CG PRO A 19 11.141 -11.432 0.002 1.00 52.23 C ATOM 298 CD PRO A 19 10.791 -9.992 0.008 1.00 64.11 C ATOM 0 HA PRO A 19 12.756 -9.961 -2.368 1.00 50.45 H new ATOM 0 HB2 PRO A 19 11.974 -12.622 -1.549 1.00 4.20 H new ATOM 0 HB3 PRO A 19 13.136 -11.616 -0.707 1.00 4.20 H new ATOM 0 HG2 PRO A 19 10.251 -12.042 -0.154 1.00 52.23 H new ATOM 0 HG3 PRO A 19 11.566 -11.727 0.961 1.00 52.23 H new ATOM 0 HD2 PRO A 19 9.785 -9.820 0.391 1.00 64.11 H new ATOM 0 HD3 PRO A 19 11.472 -9.411 0.629 1.00 64.11 H new ATOM 306 N LYS A 20 12.074 -10.887 -4.432 1.00 41.55 N ATOM 307 CA LYS A 20 11.759 -11.423 -5.712 1.00 64.35 C ATOM 308 C LYS A 20 13.024 -12.030 -6.233 1.00 44.10 C ATOM 309 O LYS A 20 14.062 -11.369 -6.248 1.00 14.15 O ATOM 310 CB LYS A 20 11.261 -10.333 -6.653 1.00 53.31 C ATOM 311 CG LYS A 20 10.688 -10.880 -7.939 1.00 3.22 C ATOM 312 CD LYS A 20 10.178 -9.782 -8.841 1.00 22.44 C ATOM 313 CE LYS A 20 9.363 -10.358 -9.981 1.00 40.34 C ATOM 314 NZ LYS A 20 8.162 -11.080 -9.484 1.00 61.04 N ATOM 0 H LYS A 20 12.914 -10.309 -4.419 1.00 41.55 H new ATOM 0 HA LYS A 20 10.962 -12.163 -5.641 1.00 64.35 H new ATOM 0 HB2 LYS A 20 10.499 -9.742 -6.145 1.00 53.31 H new ATOM 0 HB3 LYS A 20 12.085 -9.658 -6.887 1.00 53.31 H new ATOM 0 HG2 LYS A 20 11.453 -11.453 -8.462 1.00 3.22 H new ATOM 0 HG3 LYS A 20 9.875 -11.569 -7.710 1.00 3.22 H new ATOM 0 HD2 LYS A 20 9.566 -9.087 -8.266 1.00 22.44 H new ATOM 0 HD3 LYS A 20 11.018 -9.213 -9.240 1.00 22.44 H new ATOM 0 HE2 LYS A 20 9.055 -9.555 -10.651 1.00 40.34 H new ATOM 0 HE3 LYS A 20 9.983 -11.039 -10.564 1.00 40.34 H new ATOM 0 HZ1 LYS A 20 7.329 -10.786 -10.033 1.00 61.04 H new ATOM 0 HZ2 LYS A 20 8.304 -12.105 -9.591 1.00 61.04 H new ATOM 0 HZ3 LYS A 20 8.012 -10.855 -8.480 1.00 61.04 H new ATOM 328 N GLY A 21 12.964 -13.278 -6.595 1.00 20.11 N ATOM 329 CA GLY A 21 14.154 -13.985 -6.990 1.00 33.23 C ATOM 330 C GLY A 21 14.684 -14.757 -5.811 1.00 51.53 C ATOM 331 O GLY A 21 15.513 -15.642 -5.945 1.00 24.25 O ATOM 0 H GLY A 21 12.107 -13.830 -6.626 1.00 20.11 H new ATOM 0 HA2 GLY A 21 13.932 -14.663 -7.814 1.00 33.23 H new ATOM 0 HA3 GLY A 21 14.907 -13.283 -7.349 1.00 33.23 H new ATOM 335 N GLU A 22 14.159 -14.423 -4.659 1.00 24.41 N ATOM 336 CA GLU A 22 14.502 -15.042 -3.421 1.00 41.44 C ATOM 337 C GLU A 22 13.357 -15.932 -3.000 1.00 53.30 C ATOM 338 O GLU A 22 12.189 -15.514 -3.052 1.00 54.24 O ATOM 339 CB GLU A 22 14.704 -13.971 -2.355 1.00 51.32 C ATOM 340 CG GLU A 22 15.851 -13.021 -2.611 1.00 44.14 C ATOM 341 CD GLU A 22 17.185 -13.696 -2.503 1.00 13.34 C ATOM 342 OE1 GLU A 22 17.682 -13.860 -1.376 1.00 53.23 O ATOM 343 OE2 GLU A 22 17.779 -14.067 -3.540 1.00 23.34 O ATOM 0 H GLU A 22 13.459 -13.688 -4.563 1.00 24.41 H new ATOM 0 HA GLU A 22 15.418 -15.621 -3.537 1.00 41.44 H new ATOM 0 HB2 GLU A 22 13.785 -13.391 -2.266 1.00 51.32 H new ATOM 0 HB3 GLU A 22 14.866 -14.462 -1.395 1.00 51.32 H new ATOM 0 HG2 GLU A 22 15.745 -12.587 -3.605 1.00 44.14 H new ATOM 0 HG3 GLU A 22 15.804 -12.198 -1.898 1.00 44.14 H new ATOM 350 N LYS A 23 13.667 -17.144 -2.638 1.00 43.22 N ATOM 351 CA LYS A 23 12.673 -18.058 -2.114 1.00 11.43 C ATOM 352 C LYS A 23 12.553 -17.809 -0.620 1.00 25.23 C ATOM 353 O LYS A 23 11.531 -18.096 0.012 1.00 61.34 O ATOM 354 CB LYS A 23 13.075 -19.512 -2.362 1.00 44.43 C ATOM 355 CG LYS A 23 13.328 -19.870 -3.823 1.00 51.12 C ATOM 356 CD LYS A 23 13.603 -21.366 -3.999 1.00 31.40 C ATOM 357 CE LYS A 23 12.387 -22.226 -3.635 1.00 32.34 C ATOM 358 NZ LYS A 23 11.202 -21.914 -4.471 1.00 23.32 N ATOM 0 H LYS A 23 14.609 -17.532 -2.694 1.00 43.22 H new ATOM 0 HA LYS A 23 11.721 -17.887 -2.617 1.00 11.43 H new ATOM 0 HB2 LYS A 23 13.977 -19.727 -1.789 1.00 44.43 H new ATOM 0 HB3 LYS A 23 12.290 -20.161 -1.975 1.00 44.43 H new ATOM 0 HG2 LYS A 23 12.463 -19.586 -4.423 1.00 51.12 H new ATOM 0 HG3 LYS A 23 14.177 -19.297 -4.196 1.00 51.12 H new ATOM 0 HD2 LYS A 23 13.888 -21.562 -5.033 1.00 31.40 H new ATOM 0 HD3 LYS A 23 14.449 -21.654 -3.375 1.00 31.40 H new ATOM 0 HE2 LYS A 23 12.643 -23.279 -3.751 1.00 32.34 H new ATOM 0 HE3 LYS A 23 12.138 -22.072 -2.585 1.00 32.34 H new ATOM 0 HZ1 LYS A 23 10.470 -22.637 -4.320 1.00 23.32 H new ATOM 0 HZ2 LYS A 23 10.826 -20.981 -4.206 1.00 23.32 H new ATOM 0 HZ3 LYS A 23 11.477 -21.904 -5.474 1.00 23.32 H new ATOM 372 N LYS A 24 13.618 -17.291 -0.071 1.00 32.31 N ATOM 373 CA LYS A 24 13.698 -16.913 1.312 1.00 62.31 C ATOM 374 C LYS A 24 13.671 -15.390 1.385 1.00 41.14 C ATOM 375 O LYS A 24 13.278 -14.738 0.410 1.00 61.32 O ATOM 376 CB LYS A 24 14.990 -17.456 1.935 1.00 53.40 C ATOM 377 CG LYS A 24 15.127 -18.973 1.868 1.00 5.44 C ATOM 378 CD LYS A 24 16.420 -19.463 2.517 1.00 54.35 C ATOM 379 CE LYS A 24 17.657 -18.875 1.849 1.00 72.31 C ATOM 380 NZ LYS A 24 18.909 -19.406 2.423 1.00 51.41 N ATOM 0 H LYS A 24 14.479 -17.116 -0.590 1.00 32.31 H new ATOM 0 HA LYS A 24 12.858 -17.330 1.868 1.00 62.31 H new ATOM 0 HB2 LYS A 24 15.842 -17.003 1.429 1.00 53.40 H new ATOM 0 HB3 LYS A 24 15.036 -17.144 2.978 1.00 53.40 H new ATOM 0 HG2 LYS A 24 14.274 -19.436 2.365 1.00 5.44 H new ATOM 0 HG3 LYS A 24 15.101 -19.293 0.826 1.00 5.44 H new ATOM 0 HD2 LYS A 24 16.418 -19.196 3.574 1.00 54.35 H new ATOM 0 HD3 LYS A 24 16.462 -20.551 2.463 1.00 54.35 H new ATOM 0 HE2 LYS A 24 17.629 -19.092 0.781 1.00 72.31 H new ATOM 0 HE3 LYS A 24 17.643 -17.790 1.954 1.00 72.31 H new ATOM 0 HZ1 LYS A 24 19.723 -18.978 1.937 1.00 51.41 H new ATOM 0 HZ2 LYS A 24 18.951 -19.177 3.437 1.00 51.41 H new ATOM 0 HZ3 LYS A 24 18.937 -20.438 2.300 1.00 51.41 H new ATOM 394 N CYS A 25 14.071 -14.837 2.538 1.00 12.05 N ATOM 395 CA CYS A 25 14.076 -13.398 2.815 1.00 3.42 C ATOM 396 C CYS A 25 12.637 -12.877 2.743 1.00 30.24 C ATOM 397 O CYS A 25 12.417 -11.704 2.566 1.00 25.22 O ATOM 398 CB CYS A 25 14.933 -12.624 1.780 1.00 4.22 C ATOM 399 SG CYS A 25 16.541 -13.309 1.396 1.00 23.42 S ATOM 0 H CYS A 25 14.408 -15.394 3.323 1.00 12.05 H new ATOM 0 HA CYS A 25 14.504 -13.241 3.805 1.00 3.42 H new ATOM 0 HB2 CYS A 25 14.364 -12.551 0.853 1.00 4.22 H new ATOM 0 HB3 CYS A 25 15.075 -11.608 2.148 1.00 4.22 H new ATOM 0 HG CYS A 25 17.469 -12.501 1.816 1.00 23.42 H new ATOM 405 N THR A 26 11.674 -13.753 2.944 1.00 64.52 N ATOM 406 CA THR A 26 10.293 -13.424 2.696 1.00 34.51 C ATOM 407 C THR A 26 9.596 -12.728 3.881 1.00 45.31 C ATOM 408 O THR A 26 9.575 -13.232 5.023 1.00 4.23 O ATOM 409 CB THR A 26 9.507 -14.652 2.142 1.00 22.44 C ATOM 410 OG1 THR A 26 8.133 -14.330 1.866 1.00 45.20 O ATOM 411 CG2 THR A 26 9.587 -15.838 3.079 1.00 43.42 C ATOM 0 H THR A 26 11.828 -14.703 3.281 1.00 64.52 H new ATOM 0 HA THR A 26 10.290 -12.668 1.911 1.00 34.51 H new ATOM 0 HB THR A 26 9.986 -14.926 1.202 1.00 22.44 H new ATOM 0 HG1 THR A 26 7.674 -15.124 1.519 1.00 45.20 H new ATOM 0 HG21 THR A 26 9.027 -16.673 2.658 1.00 43.42 H new ATOM 0 HG22 THR A 26 10.629 -16.129 3.209 1.00 43.42 H new ATOM 0 HG23 THR A 26 9.162 -15.567 4.046 1.00 43.42 H new ATOM 419 N GLY A 27 9.064 -11.555 3.587 1.00 11.33 N ATOM 420 CA GLY A 27 8.392 -10.714 4.542 1.00 34.21 C ATOM 421 C GLY A 27 8.761 -9.278 4.254 1.00 50.33 C ATOM 422 O GLY A 27 9.103 -8.957 3.108 1.00 50.45 O ATOM 0 H GLY A 27 9.092 -11.156 2.649 1.00 11.33 H new ATOM 0 HA2 GLY A 27 7.313 -10.849 4.473 1.00 34.21 H new ATOM 0 HA3 GLY A 27 8.683 -10.984 5.557 1.00 34.21 H new ATOM 426 N GLY A 28 8.712 -8.422 5.248 1.00 71.45 N ATOM 427 CA GLY A 28 9.157 -7.052 5.063 1.00 54.00 C ATOM 428 C GLY A 28 10.641 -6.951 5.328 1.00 41.01 C ATOM 429 O GLY A 28 11.069 -6.607 6.440 1.00 22.22 O ATOM 0 H GLY A 28 8.373 -8.642 6.185 1.00 71.45 H new ATOM 0 HA2 GLY A 28 8.937 -6.724 4.047 1.00 54.00 H new ATOM 0 HA3 GLY A 28 8.613 -6.390 5.737 1.00 54.00 H new ATOM 433 N TRP A 29 11.427 -7.260 4.328 1.00 63.11 N ATOM 434 CA TRP A 29 12.863 -7.355 4.481 1.00 45.11 C ATOM 435 C TRP A 29 13.586 -6.194 3.864 1.00 52.05 C ATOM 436 O TRP A 29 13.357 -5.845 2.727 1.00 1.01 O ATOM 437 CB TRP A 29 13.360 -8.689 3.942 1.00 3.34 C ATOM 438 CG TRP A 29 13.016 -9.874 4.839 1.00 71.12 C ATOM 439 CD1 TRP A 29 11.782 -10.258 5.219 1.00 73.34 C ATOM 440 CD2 TRP A 29 13.912 -10.837 5.426 1.00 64.52 C ATOM 441 NE1 TRP A 29 11.833 -11.368 6.009 1.00 4.30 N ATOM 442 CE2 TRP A 29 13.122 -11.749 6.151 1.00 31.23 C ATOM 443 CE3 TRP A 29 15.278 -11.018 5.413 1.00 43.44 C ATOM 444 CZ2 TRP A 29 13.665 -12.816 6.851 1.00 14.42 C ATOM 445 CZ3 TRP A 29 15.820 -12.079 6.109 1.00 2.11 C ATOM 446 CH2 TRP A 29 15.014 -12.964 6.817 1.00 74.01 C ATOM 0 H TRP A 29 11.093 -7.453 3.384 1.00 63.11 H new ATOM 0 HA TRP A 29 13.088 -7.310 5.547 1.00 45.11 H new ATOM 0 HB2 TRP A 29 12.931 -8.855 2.954 1.00 3.34 H new ATOM 0 HB3 TRP A 29 14.442 -8.641 3.816 1.00 3.34 H new ATOM 0 HD1 TRP A 29 10.871 -9.752 4.935 1.00 73.34 H new ATOM 0 HE1 TRP A 29 11.028 -11.836 6.426 1.00 4.30 H new ATOM 0 HE3 TRP A 29 15.915 -10.339 4.866 1.00 43.44 H new ATOM 0 HZ2 TRP A 29 13.039 -13.502 7.402 1.00 14.42 H new ATOM 0 HZ3 TRP A 29 16.890 -12.225 6.104 1.00 2.11 H new ATOM 0 HH2 TRP A 29 15.470 -13.785 7.350 1.00 74.01 H new ATOM 457 N ARG A 30 14.440 -5.586 4.647 1.00 41.21 N ATOM 458 CA ARG A 30 15.203 -4.443 4.228 1.00 42.42 C ATOM 459 C ARG A 30 16.442 -4.868 3.526 1.00 52.14 C ATOM 460 O ARG A 30 17.303 -5.499 4.138 1.00 34.50 O ATOM 461 CB ARG A 30 15.639 -3.591 5.427 1.00 34.54 C ATOM 462 CG ARG A 30 14.513 -3.165 6.345 1.00 32.45 C ATOM 463 CD ARG A 30 14.998 -2.165 7.382 1.00 21.11 C ATOM 464 NE ARG A 30 15.349 -0.867 6.774 1.00 41.24 N ATOM 465 CZ ARG A 30 16.556 -0.279 6.826 1.00 34.25 C ATOM 466 NH1 ARG A 30 17.573 -0.889 7.426 1.00 51.50 N ATOM 467 NH2 ARG A 30 16.734 0.920 6.271 1.00 25.13 N ATOM 0 H ARG A 30 14.626 -5.877 5.607 1.00 41.21 H new ATOM 0 HA ARG A 30 14.558 -3.864 3.567 1.00 42.42 H new ATOM 0 HB2 ARG A 30 16.370 -4.153 6.008 1.00 34.54 H new ATOM 0 HB3 ARG A 30 16.144 -2.699 5.057 1.00 34.54 H new ATOM 0 HG2 ARG A 30 13.709 -2.722 5.757 1.00 32.45 H new ATOM 0 HG3 ARG A 30 14.098 -4.040 6.846 1.00 32.45 H new ATOM 0 HD2 ARG A 30 14.222 -2.016 8.133 1.00 21.11 H new ATOM 0 HD3 ARG A 30 15.868 -2.571 7.898 1.00 21.11 H new ATOM 0 HE ARG A 30 14.612 -0.374 6.271 1.00 41.24 H new ATOM 0 HH11 ARG A 30 17.439 -1.807 7.849 1.00 51.50 H new ATOM 0 HH12 ARG A 30 18.488 -0.439 7.463 1.00 51.50 H new ATOM 0 HH21 ARG A 30 15.955 1.389 5.808 1.00 25.13 H new ATOM 0 HH22 ARG A 30 17.649 1.369 6.309 1.00 25.13 H new ATOM 481 N CYS A 31 16.539 -4.579 2.270 1.00 64.42 N ATOM 482 CA CYS A 31 17.787 -4.762 1.609 1.00 12.34 C ATOM 483 C CYS A 31 18.677 -3.626 1.982 1.00 22.20 C ATOM 484 O CYS A 31 18.243 -2.455 1.967 1.00 74.34 O ATOM 485 CB CYS A 31 17.649 -4.853 0.095 1.00 50.01 C ATOM 486 SG CYS A 31 16.772 -6.309 -0.438 1.00 64.12 S ATOM 0 H CYS A 31 15.781 -4.221 1.689 1.00 64.42 H new ATOM 0 HA CYS A 31 18.211 -5.714 1.929 1.00 12.34 H new ATOM 0 HB2 CYS A 31 17.128 -3.968 -0.271 1.00 50.01 H new ATOM 0 HB3 CYS A 31 18.641 -4.848 -0.356 1.00 50.01 H new ATOM 0 HG CYS A 31 15.529 -6.006 -0.670 1.00 64.12 H new ATOM 492 N LYS A 32 19.857 -3.959 2.423 1.00 22.54 N ATOM 493 CA LYS A 32 20.854 -2.992 2.723 1.00 22.30 C ATOM 494 C LYS A 32 22.204 -3.609 2.513 1.00 10.24 C ATOM 495 O LYS A 32 22.278 -4.818 2.233 1.00 12.13 O ATOM 496 CB LYS A 32 20.697 -2.404 4.138 1.00 11.43 C ATOM 497 CG LYS A 32 20.992 -3.311 5.305 1.00 42.02 C ATOM 498 CD LYS A 32 20.881 -2.500 6.597 1.00 61.35 C ATOM 499 CE LYS A 32 21.270 -3.290 7.832 1.00 32.20 C ATOM 500 NZ LYS A 32 21.191 -2.475 9.059 1.00 3.30 N ATOM 0 H LYS A 32 20.149 -4.923 2.583 1.00 22.54 H new ATOM 0 HA LYS A 32 20.738 -2.145 2.047 1.00 22.30 H new ATOM 0 HB2 LYS A 32 21.349 -1.534 4.215 1.00 11.43 H new ATOM 0 HB3 LYS A 32 19.673 -2.045 4.241 1.00 11.43 H new ATOM 0 HG2 LYS A 32 20.291 -4.146 5.321 1.00 42.02 H new ATOM 0 HG3 LYS A 32 21.991 -3.736 5.210 1.00 42.02 H new ATOM 0 HD2 LYS A 32 21.518 -1.619 6.521 1.00 61.35 H new ATOM 0 HD3 LYS A 32 19.857 -2.144 6.709 1.00 61.35 H new ATOM 0 HE2 LYS A 32 20.615 -4.156 7.929 1.00 32.20 H new ATOM 0 HE3 LYS A 32 22.285 -3.670 7.714 1.00 32.20 H new ATOM 0 HZ1 LYS A 32 21.465 -3.054 9.878 1.00 3.30 H new ATOM 0 HZ2 LYS A 32 21.835 -1.662 8.978 1.00 3.30 H new ATOM 0 HZ3 LYS A 32 20.217 -2.133 9.187 1.00 3.30 H new ATOM 514 N ILE A 33 23.268 -2.803 2.678 1.00 14.01 N ATOM 515 CA ILE A 33 24.682 -3.227 2.473 1.00 10.31 C ATOM 516 C ILE A 33 25.040 -4.537 3.185 1.00 13.03 C ATOM 517 O ILE A 33 26.007 -5.214 2.817 1.00 13.40 O ATOM 518 CB ILE A 33 25.692 -2.131 2.913 1.00 21.40 C ATOM 519 CG1 ILE A 33 25.473 -1.740 4.390 1.00 13.11 C ATOM 520 CG2 ILE A 33 25.598 -0.920 2.000 1.00 20.03 C ATOM 521 CD1 ILE A 33 26.448 -0.703 4.913 1.00 11.30 C ATOM 0 H ILE A 33 23.179 -1.827 2.960 1.00 14.01 H new ATOM 0 HA ILE A 33 24.761 -3.391 1.398 1.00 10.31 H new ATOM 0 HB ILE A 33 26.699 -2.538 2.827 1.00 21.40 H new ATOM 0 HG12 ILE A 33 24.458 -1.359 4.506 1.00 13.11 H new ATOM 0 HG13 ILE A 33 25.549 -2.636 5.006 1.00 13.11 H new ATOM 0 HG21 ILE A 33 26.313 -0.164 2.324 1.00 20.03 H new ATOM 0 HG22 ILE A 33 25.824 -1.218 0.976 1.00 20.03 H new ATOM 0 HG23 ILE A 33 24.590 -0.509 2.044 1.00 20.03 H new ATOM 0 HD11 ILE A 33 26.223 -0.486 5.957 1.00 11.30 H new ATOM 0 HD12 ILE A 33 27.465 -1.087 4.833 1.00 11.30 H new ATOM 0 HD13 ILE A 33 26.358 0.211 4.325 1.00 11.30 H new ATOM 533 N LYS A 34 24.277 -4.895 4.194 1.00 70.32 N ATOM 534 CA LYS A 34 24.519 -6.107 4.883 1.00 5.33 C ATOM 535 C LYS A 34 23.908 -7.273 4.128 1.00 73.24 C ATOM 536 O LYS A 34 24.640 -8.135 3.686 1.00 71.43 O ATOM 537 CB LYS A 34 24.014 -6.051 6.325 1.00 53.05 C ATOM 538 CG LYS A 34 24.734 -5.037 7.215 1.00 54.24 C ATOM 539 CD LYS A 34 26.235 -5.320 7.299 1.00 3.05 C ATOM 540 CE LYS A 34 26.936 -4.394 8.289 1.00 61.11 C ATOM 541 NZ LYS A 34 26.436 -4.569 9.675 1.00 52.33 N ATOM 0 H LYS A 34 23.487 -4.352 4.543 1.00 70.32 H new ATOM 0 HA LYS A 34 25.598 -6.256 4.932 1.00 5.33 H new ATOM 0 HB2 LYS A 34 22.950 -5.814 6.314 1.00 53.05 H new ATOM 0 HB3 LYS A 34 24.115 -7.041 6.770 1.00 53.05 H new ATOM 0 HG2 LYS A 34 24.575 -4.032 6.824 1.00 54.24 H new ATOM 0 HG3 LYS A 34 24.303 -5.061 8.216 1.00 54.24 H new ATOM 0 HD2 LYS A 34 26.393 -6.356 7.598 1.00 3.05 H new ATOM 0 HD3 LYS A 34 26.682 -5.201 6.312 1.00 3.05 H new ATOM 0 HE2 LYS A 34 28.009 -4.586 8.265 1.00 61.11 H new ATOM 0 HE3 LYS A 34 26.790 -3.359 7.981 1.00 61.11 H new ATOM 0 HZ1 LYS A 34 27.097 -4.121 10.342 1.00 52.33 H new ATOM 0 HZ2 LYS A 34 25.499 -4.126 9.765 1.00 52.33 H new ATOM 0 HZ3 LYS A 34 26.361 -5.583 9.892 1.00 52.33 H new ATOM 555 N LEU A 35 22.584 -7.218 3.886 1.00 53.05 N ATOM 556 CA LEU A 35 21.791 -8.329 3.303 1.00 10.03 C ATOM 557 C LEU A 35 20.315 -7.982 3.334 1.00 23.34 C ATOM 558 O LEU A 35 19.954 -6.820 3.571 1.00 45.05 O ATOM 559 CB LEU A 35 21.965 -9.642 4.108 1.00 22.51 C ATOM 560 CG LEU A 35 23.142 -10.542 3.752 1.00 30.33 C ATOM 561 CD1 LEU A 35 23.205 -11.728 4.683 1.00 62.31 C ATOM 562 CD2 LEU A 35 23.049 -10.995 2.308 1.00 13.25 C ATOM 0 H LEU A 35 22.023 -6.391 4.091 1.00 53.05 H new ATOM 0 HA LEU A 35 22.148 -8.471 2.283 1.00 10.03 H new ATOM 0 HB2 LEU A 35 22.051 -9.380 5.162 1.00 22.51 H new ATOM 0 HB3 LEU A 35 21.051 -10.226 3.998 1.00 22.51 H new ATOM 0 HG LEU A 35 24.061 -9.968 3.870 1.00 30.33 H new ATOM 0 HD11 LEU A 35 24.052 -12.358 4.412 1.00 62.31 H new ATOM 0 HD12 LEU A 35 23.325 -11.379 5.709 1.00 62.31 H new ATOM 0 HD13 LEU A 35 22.283 -12.304 4.601 1.00 62.31 H new ATOM 0 HD21 LEU A 35 23.898 -11.637 2.073 1.00 13.25 H new ATOM 0 HD22 LEU A 35 22.123 -11.550 2.160 1.00 13.25 H new ATOM 0 HD23 LEU A 35 23.059 -10.124 1.652 1.00 13.25 H new ATOM 574 N CYS A 36 19.483 -8.996 3.061 1.00 61.41 N ATOM 575 CA CYS A 36 18.038 -8.918 3.211 1.00 23.21 C ATOM 576 C CYS A 36 17.784 -9.007 4.730 1.00 52.35 C ATOM 577 O CYS A 36 18.197 -9.990 5.369 1.00 52.32 O ATOM 578 CB CYS A 36 17.369 -10.143 2.472 1.00 53.25 C ATOM 579 SG CYS A 36 17.911 -11.720 3.129 1.00 24.15 S ATOM 0 H CYS A 36 19.807 -9.903 2.725 1.00 61.41 H new ATOM 0 HA CYS A 36 17.621 -8.005 2.785 1.00 23.21 H new ATOM 0 HB2 CYS A 36 16.285 -10.069 2.561 1.00 53.25 H new ATOM 0 HB3 CYS A 36 17.605 -10.095 1.409 1.00 53.25 H new ATOM 0 HG CYS A 36 17.133 -12.664 2.688 1.00 24.15 H new ATOM 585 N LEU A 37 17.208 -7.995 5.329 1.00 42.24 N ATOM 586 CA LEU A 37 17.009 -8.012 6.780 1.00 30.22 C ATOM 587 C LEU A 37 15.623 -7.512 7.196 1.00 11.40 C ATOM 588 O LEU A 37 15.341 -6.327 7.091 1.00 44.12 O ATOM 589 CB LEU A 37 18.097 -7.156 7.409 1.00 12.23 C ATOM 590 CG LEU A 37 19.515 -7.664 7.209 1.00 61.44 C ATOM 591 CD1 LEU A 37 20.474 -6.561 7.465 1.00 70.42 C ATOM 592 CD2 LEU A 37 19.802 -8.834 8.136 1.00 1.33 C ATOM 0 H LEU A 37 16.869 -7.157 4.856 1.00 42.24 H new ATOM 0 HA LEU A 37 17.071 -9.043 7.129 1.00 30.22 H new ATOM 0 HB2 LEU A 37 18.028 -6.149 6.999 1.00 12.23 H new ATOM 0 HB3 LEU A 37 17.903 -7.078 8.479 1.00 12.23 H new ATOM 0 HG LEU A 37 19.625 -8.010 6.181 1.00 61.44 H new ATOM 0 HD11 LEU A 37 21.492 -6.923 7.322 1.00 70.42 H new ATOM 0 HD12 LEU A 37 20.280 -5.742 6.772 1.00 70.42 H new ATOM 0 HD13 LEU A 37 20.356 -6.206 8.489 1.00 70.42 H new ATOM 0 HD21 LEU A 37 20.822 -9.183 7.977 1.00 1.33 H new ATOM 0 HD22 LEU A 37 19.685 -8.515 9.172 1.00 1.33 H new ATOM 0 HD23 LEU A 37 19.105 -9.645 7.925 1.00 1.33 H new ATOM 604 N LYS A 38 14.765 -8.432 7.654 1.00 4.21 N ATOM 605 CA LYS A 38 13.399 -8.128 8.107 1.00 64.44 C ATOM 606 C LYS A 38 13.370 -6.974 9.099 1.00 71.13 C ATOM 607 O LYS A 38 14.150 -6.940 10.053 1.00 44.45 O ATOM 608 CB LYS A 38 12.757 -9.365 8.737 1.00 11.10 C ATOM 609 CG LYS A 38 11.293 -9.173 9.080 1.00 3.42 C ATOM 610 CD LYS A 38 10.673 -10.424 9.652 1.00 65.42 C ATOM 611 CE LYS A 38 9.207 -10.193 9.974 1.00 24.14 C ATOM 612 NZ LYS A 38 8.564 -11.376 10.569 1.00 22.40 N ATOM 0 H LYS A 38 15.002 -9.422 7.722 1.00 4.21 H new ATOM 0 HA LYS A 38 12.829 -7.829 7.228 1.00 64.44 H new ATOM 0 HB2 LYS A 38 12.855 -10.206 8.050 1.00 11.10 H new ATOM 0 HB3 LYS A 38 13.304 -9.628 9.643 1.00 11.10 H new ATOM 0 HG2 LYS A 38 11.194 -8.359 9.798 1.00 3.42 H new ATOM 0 HG3 LYS A 38 10.748 -8.876 8.184 1.00 3.42 H new ATOM 0 HD2 LYS A 38 10.770 -11.243 8.940 1.00 65.42 H new ATOM 0 HD3 LYS A 38 11.207 -10.721 10.554 1.00 65.42 H new ATOM 0 HE2 LYS A 38 9.118 -9.352 10.661 1.00 24.14 H new ATOM 0 HE3 LYS A 38 8.678 -9.917 9.062 1.00 24.14 H new ATOM 0 HZ1 LYS A 38 7.566 -11.165 10.769 1.00 22.40 H new ATOM 0 HZ2 LYS A 38 8.622 -12.174 9.905 1.00 22.40 H new ATOM 0 HZ3 LYS A 38 9.049 -11.626 11.454 1.00 22.40 H new ATOM 626 N ILE A 39 12.501 -6.030 8.852 1.00 14.51 N ATOM 627 CA ILE A 39 12.363 -4.871 9.696 1.00 51.53 C ATOM 628 C ILE A 39 11.515 -5.246 10.927 1.00 30.12 C ATOM 629 O ILE A 39 10.313 -5.560 10.785 1.00 52.20 O ATOM 630 CB ILE A 39 11.811 -3.616 8.877 1.00 12.44 C ATOM 631 CG1 ILE A 39 11.886 -2.262 9.658 1.00 13.32 C ATOM 632 CG2 ILE A 39 10.418 -3.843 8.290 1.00 63.41 C ATOM 633 CD1 ILE A 39 10.935 -2.094 10.833 1.00 73.22 C ATOM 634 OXT ILE A 39 12.051 -5.245 12.047 1.00 0.00 O ATOM 0 H ILE A 39 11.865 -6.043 8.055 1.00 14.51 H new ATOM 0 HA ILE A 39 13.339 -4.551 10.062 1.00 51.53 H new ATOM 0 HB ILE A 39 12.502 -3.524 8.039 1.00 12.44 H new ATOM 0 HG12 ILE A 39 12.905 -2.138 10.025 1.00 13.32 H new ATOM 0 HG13 ILE A 39 11.700 -1.452 8.952 1.00 13.32 H new ATOM 0 HG21 ILE A 39 10.103 -2.952 7.746 1.00 63.41 H new ATOM 0 HG22 ILE A 39 10.444 -4.694 7.609 1.00 63.41 H new ATOM 0 HG23 ILE A 39 9.712 -4.045 9.096 1.00 63.41 H new ATOM 0 HD11 ILE A 39 11.087 -1.115 11.287 1.00 73.22 H new ATOM 0 HD12 ILE A 39 9.906 -2.175 10.483 1.00 73.22 H new ATOM 0 HD13 ILE A 39 11.129 -2.871 11.572 1.00 73.22 H new