USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 220 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 3 CYS SG : rot -145:sc= -20.4! USER MOD Set 1.2: A 8 CYS SG : rot -169:sc= -29.1! USER MOD Set 1.3: A 21 CYS SG : rot 123:sc= -22.6! USER MOD Set 1.4: A 26 CYS SG : rot -95:sc= -19.1! USER MOD Single : A 4 ASN : amide:sc= -5.04! K(o=-5!,f=-3.1) USER MOD Single : A 9 GLN : amide:sc= -0.117 K(o=-0.12,f=-1.3) USER MOD Single : A 11 SER OG : rot -57:sc= 0.58 USER MOD Single : A 14 SER OG : rot -65:sc= 1.12 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0354) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -2.670 -2.049 -4.378 1.00 1.00 N ATOM 32 CA CYS A 3 -3.841 -2.693 -3.806 1.00 1.00 C ATOM 33 C CYS A 3 -3.997 -4.070 -4.458 1.00 1.00 C ATOM 34 O CYS A 3 -4.082 -4.178 -5.679 1.00 1.00 O ATOM 35 CB CYS A 3 -5.097 -1.836 -3.978 1.00 1.00 C ATOM 36 SG CYS A 3 -6.648 -2.782 -4.195 1.00 1.00 S ATOM 0 HA CYS A 3 -3.706 -2.813 -2.731 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.201 -1.190 -3.106 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.961 -1.186 -4.842 1.00 1.00 H new ATOM 0 HG CYS A 3 -7.435 -2.144 -5.009 1.00 1.00 H new ATOM 41 N ASN A 4 -4.030 -5.088 -3.609 1.00 1.00 N ATOM 42 CA ASN A 4 -4.176 -6.452 -4.084 1.00 1.00 C ATOM 43 C ASN A 4 -5.589 -6.650 -4.634 1.00 1.00 C ATOM 44 O ASN A 4 -6.536 -6.841 -3.871 1.00 1.00 O ATOM 45 CB ASN A 4 -3.965 -7.457 -2.950 1.00 1.00 C ATOM 46 CG ASN A 4 -4.673 -6.999 -1.673 1.00 1.00 C ATOM 47 OD1 ASN A 4 -4.118 -6.294 -0.845 1.00 1.00 O ATOM 48 ND2 ASN A 4 -5.925 -7.433 -1.562 1.00 1.00 N ATOM 0 H ASN A 4 -3.958 -4.994 -2.596 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.427 -6.619 -4.858 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.344 -8.434 -3.250 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -2.899 -7.574 -2.757 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -6.483 -7.179 -0.747 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -6.328 -8.020 -2.292 1.00 1.00 H new ATOM 55 N LEU A 5 -5.690 -6.597 -5.954 1.00 1.00 N ATOM 56 CA LEU A 5 -6.973 -6.767 -6.615 1.00 1.00 C ATOM 57 C LEU A 5 -7.430 -8.221 -6.467 1.00 1.00 C ATOM 58 O LEU A 5 -8.612 -8.487 -6.264 1.00 1.00 O ATOM 59 CB LEU A 5 -6.897 -6.290 -8.067 1.00 1.00 C ATOM 60 CG LEU A 5 -8.038 -6.739 -8.981 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.249 -5.742 -10.123 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.800 -8.160 -9.498 1.00 1.00 C ATOM 0 H LEU A 5 -4.904 -6.439 -6.584 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.731 -6.144 -6.140 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.863 -5.201 -8.069 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.957 -6.639 -8.494 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.957 -6.759 -8.396 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.066 -6.084 -10.759 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -8.495 -4.763 -9.711 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -7.336 -5.667 -10.714 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.626 -8.455 -10.145 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.868 -8.191 -10.062 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.737 -8.848 -8.655 1.00 1.00 H new ATOM 74 N ARG A 6 -6.466 -9.123 -6.578 1.00 1.00 N ATOM 75 CA ARG A 6 -6.753 -10.542 -6.461 1.00 1.00 C ATOM 76 C ARG A 6 -7.495 -10.827 -5.154 1.00 1.00 C ATOM 77 O ARG A 6 -8.567 -11.430 -5.164 1.00 1.00 O ATOM 78 CB ARG A 6 -5.465 -11.369 -6.497 1.00 1.00 C ATOM 79 CG ARG A 6 -5.314 -12.088 -7.839 1.00 1.00 C ATOM 80 CD ARG A 6 -4.038 -11.646 -8.558 1.00 1.00 C ATOM 81 NE ARG A 6 -3.668 -12.639 -9.592 1.00 1.00 N ATOM 82 CZ ARG A 6 -2.924 -13.739 -9.353 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.460 -13.998 -8.111 1.00 1.00 N ATOM 84 NH2 ARG A 6 -2.655 -14.560 -10.351 1.00 1.00 N ATOM 0 H ARG A 6 -5.486 -8.898 -6.748 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.378 -10.825 -7.308 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -4.606 -10.719 -6.330 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.474 -12.099 -5.688 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.290 -13.166 -7.677 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.180 -11.879 -8.467 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.190 -10.670 -9.018 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.225 -11.537 -7.840 1.00 1.00 H new ATOM 0 HE ARG A 6 -3.996 -12.482 -10.545 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.671 -13.359 -7.344 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -1.898 -14.832 -7.940 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -3.008 -14.359 -11.286 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -2.094 -15.396 -10.187 1.00 1.00 H new ATOM 97 N ARG A 7 -6.898 -10.377 -4.060 1.00 1.00 N ATOM 98 CA ARG A 7 -7.491 -10.577 -2.748 1.00 1.00 C ATOM 99 C ARG A 7 -8.736 -9.705 -2.592 1.00 1.00 C ATOM 100 O ARG A 7 -9.729 -10.134 -2.004 1.00 1.00 O ATOM 101 CB ARG A 7 -6.496 -10.235 -1.638 1.00 1.00 C ATOM 102 CG ARG A 7 -6.171 -11.469 -0.793 1.00 1.00 C ATOM 103 CD ARG A 7 -6.185 -11.133 0.695 1.00 1.00 C ATOM 104 NE ARG A 7 -4.892 -11.502 1.309 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.593 -11.314 2.613 1.00 1.00 C ATOM 106 NH1 ARG A 7 -5.496 -10.759 3.451 1.00 1.00 N ATOM 107 NH2 ARG A 7 -3.404 -11.683 3.057 1.00 1.00 N ATOM 0 H ARG A 7 -6.010 -9.875 -4.055 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.766 -11.628 -2.664 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.580 -9.838 -2.076 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.910 -9.453 -1.002 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -6.897 -12.256 -0.998 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.192 -11.858 -1.072 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -6.372 -10.068 0.834 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -6.997 -11.667 1.189 1.00 1.00 H new ATOM 0 HE ARG A 7 -4.182 -11.925 0.711 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -6.412 -10.478 3.101 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -5.262 -10.621 4.434 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.729 -12.102 2.418 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -3.162 -11.548 4.039 1.00 1.00 H new ATOM 120 N CYS A 8 -8.648 -8.497 -3.130 1.00 1.00 N ATOM 121 CA CYS A 8 -9.758 -7.562 -3.057 1.00 1.00 C ATOM 122 C CYS A 8 -10.962 -8.190 -3.761 1.00 1.00 C ATOM 123 O CYS A 8 -12.081 -8.140 -3.250 1.00 1.00 O ATOM 124 CB CYS A 8 -9.391 -6.201 -3.655 1.00 1.00 C ATOM 125 SG CYS A 8 -8.769 -4.976 -2.449 1.00 1.00 S ATOM 0 H CYS A 8 -7.825 -8.144 -3.618 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.009 -7.371 -2.014 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.633 -6.350 -4.424 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.270 -5.788 -4.150 1.00 1.00 H new ATOM 0 HG CYS A 8 -8.710 -3.805 -3.011 1.00 1.00 H new ATOM 130 N GLN A 9 -10.693 -8.768 -4.922 1.00 1.00 N ATOM 131 CA GLN A 9 -11.742 -9.404 -5.701 1.00 1.00 C ATOM 132 C GLN A 9 -12.255 -10.652 -4.980 1.00 1.00 C ATOM 133 O GLN A 9 -13.451 -10.939 -5.003 1.00 1.00 O ATOM 134 CB GLN A 9 -11.248 -9.748 -7.108 1.00 1.00 C ATOM 135 CG GLN A 9 -10.964 -11.246 -7.240 1.00 1.00 C ATOM 136 CD GLN A 9 -10.269 -11.558 -8.566 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.120 -11.963 -8.615 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.030 -11.348 -9.638 1.00 1.00 N ATOM 0 H GLN A 9 -9.764 -8.809 -5.342 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.569 -8.701 -5.804 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -11.996 -9.450 -7.843 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.343 -9.182 -7.328 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.338 -11.575 -6.411 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -11.898 -11.804 -7.175 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.985 -11.008 -9.527 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.658 -11.527 -10.571 1.00 1.00 H new ATOM 147 N LEU A 10 -11.325 -11.362 -4.358 1.00 1.00 N ATOM 148 CA LEU A 10 -11.668 -12.573 -3.632 1.00 1.00 C ATOM 149 C LEU A 10 -12.455 -12.203 -2.374 1.00 1.00 C ATOM 150 O LEU A 10 -13.197 -13.024 -1.837 1.00 1.00 O ATOM 151 CB LEU A 10 -10.413 -13.403 -3.351 1.00 1.00 C ATOM 152 CG LEU A 10 -9.753 -14.055 -4.569 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.326 -14.498 -4.245 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.605 -15.209 -5.101 1.00 1.00 C ATOM 0 H LEU A 10 -10.334 -11.122 -4.342 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.314 -13.209 -4.237 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.678 -12.761 -2.865 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.672 -14.187 -2.640 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.687 -13.311 -5.363 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -7.879 -14.958 -5.126 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.735 -13.632 -3.948 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.346 -15.220 -3.429 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.114 -15.655 -5.966 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -10.724 -15.963 -4.322 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.585 -14.833 -5.394 1.00 1.00 H new ATOM 166 N SER A 11 -12.268 -10.965 -1.940 1.00 1.00 N ATOM 167 CA SER A 11 -12.950 -10.474 -0.755 1.00 1.00 C ATOM 168 C SER A 11 -14.408 -10.154 -1.086 1.00 1.00 C ATOM 169 O SER A 11 -15.316 -10.551 -0.356 1.00 1.00 O ATOM 170 CB SER A 11 -12.251 -9.238 -0.187 1.00 1.00 C ATOM 171 OG SER A 11 -12.595 -8.056 -0.903 1.00 1.00 O ATOM 0 H SER A 11 -11.653 -10.286 -2.389 1.00 1.00 H new ATOM 0 HA SER A 11 -12.919 -11.255 0.005 1.00 1.00 H new ATOM 0 HB2 SER A 11 -12.521 -9.118 0.862 1.00 1.00 H new ATOM 0 HB3 SER A 11 -11.171 -9.383 -0.223 1.00 1.00 H new ATOM 0 HG SER A 11 -12.371 -8.170 -1.850 1.00 1.00 H new ATOM 177 N CYS A 12 -14.589 -9.440 -2.188 1.00 1.00 N ATOM 178 CA CYS A 12 -15.922 -9.061 -2.624 1.00 1.00 C ATOM 179 C CYS A 12 -16.678 -10.334 -3.013 1.00 1.00 C ATOM 180 O CYS A 12 -17.880 -10.443 -2.773 1.00 1.00 O ATOM 181 CB CYS A 12 -15.875 -8.054 -3.775 1.00 1.00 C ATOM 182 SG CYS A 12 -15.262 -6.391 -3.312 1.00 1.00 S ATOM 0 H CYS A 12 -13.834 -9.114 -2.792 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.446 -8.560 -1.810 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.239 -8.454 -4.564 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.877 -7.954 -4.193 1.00 1.00 H new ATOM 187 N ARG A 13 -15.944 -11.263 -3.609 1.00 1.00 N ATOM 188 CA ARG A 13 -16.532 -12.523 -4.032 1.00 1.00 C ATOM 189 C ARG A 13 -17.184 -13.231 -2.844 1.00 1.00 C ATOM 190 O ARG A 13 -18.158 -13.963 -3.011 1.00 1.00 O ATOM 191 CB ARG A 13 -15.478 -13.443 -4.649 1.00 1.00 C ATOM 192 CG ARG A 13 -16.122 -14.479 -5.570 1.00 1.00 C ATOM 193 CD ARG A 13 -16.097 -15.870 -4.935 1.00 1.00 C ATOM 194 NE ARG A 13 -17.477 -16.384 -4.784 1.00 1.00 N ATOM 195 CZ ARG A 13 -17.777 -17.638 -4.382 1.00 1.00 C ATOM 196 NH1 ARG A 13 -16.796 -18.517 -4.086 1.00 1.00 N ATOM 197 NH2 ARG A 13 -19.044 -17.992 -4.283 1.00 1.00 N ATOM 0 H ARG A 13 -14.948 -11.168 -3.809 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.288 -12.299 -4.785 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.758 -12.849 -5.212 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.925 -13.949 -3.858 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -17.152 -14.191 -5.783 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -15.594 -14.501 -6.523 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.513 -16.551 -5.554 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -15.608 -15.825 -3.962 1.00 1.00 H new ATOM 0 HE ARG A 13 -18.249 -15.752 -4.997 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.819 -18.236 -4.165 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -17.032 -19.462 -3.783 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -19.780 -17.323 -4.509 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -19.288 -18.935 -3.981 1.00 1.00 H new ATOM 210 N SER A 14 -16.619 -12.990 -1.670 1.00 1.00 N ATOM 211 CA SER A 14 -17.132 -13.595 -0.453 1.00 1.00 C ATOM 212 C SER A 14 -18.638 -13.343 -0.337 1.00 1.00 C ATOM 213 O SER A 14 -19.377 -14.192 0.152 1.00 1.00 O ATOM 214 CB SER A 14 -16.407 -13.055 0.776 1.00 1.00 C ATOM 215 OG SER A 14 -16.864 -11.754 1.137 1.00 1.00 O ATOM 0 H SER A 14 -15.810 -12.383 -1.536 1.00 1.00 H new ATOM 0 HA SER A 14 -16.954 -14.669 -0.503 1.00 1.00 H new ATOM 0 HB2 SER A 14 -16.556 -13.737 1.613 1.00 1.00 H new ATOM 0 HB3 SER A 14 -15.335 -13.021 0.579 1.00 1.00 H new ATOM 0 HG SER A 14 -16.638 -11.119 0.426 1.00 1.00 H new ATOM 221 N LEU A 15 -19.045 -12.170 -0.802 1.00 1.00 N ATOM 222 CA LEU A 15 -20.449 -11.794 -0.755 1.00 1.00 C ATOM 223 C LEU A 15 -21.198 -12.502 -1.886 1.00 1.00 C ATOM 224 O LEU A 15 -22.409 -12.699 -1.804 1.00 1.00 O ATOM 225 CB LEU A 15 -20.596 -10.272 -0.779 1.00 1.00 C ATOM 226 CG LEU A 15 -21.015 -9.617 0.535 1.00 1.00 C ATOM 227 CD1 LEU A 15 -22.407 -10.089 0.962 1.00 1.00 C ATOM 228 CD2 LEU A 15 -19.970 -9.861 1.624 1.00 1.00 C ATOM 0 H LEU A 15 -18.428 -11.469 -1.212 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.901 -12.120 0.182 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.645 -9.840 -1.089 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.329 -10.010 -1.542 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.073 -8.540 0.378 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -22.682 -9.608 1.901 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.133 -9.825 0.193 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.399 -11.171 1.097 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -20.292 -9.385 2.550 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -19.858 -10.933 1.787 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -19.014 -9.440 1.312 1.00 1.00 H new ATOM 240 N GLY A 16 -20.446 -12.868 -2.915 1.00 1.00 N ATOM 241 CA GLY A 16 -21.025 -13.549 -4.058 1.00 1.00 C ATOM 242 C GLY A 16 -20.804 -12.748 -5.344 1.00 1.00 C ATOM 243 O GLY A 16 -20.583 -13.323 -6.408 1.00 1.00 O ATOM 0 H GLY A 16 -19.441 -12.705 -2.979 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.579 -14.538 -4.160 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -22.093 -13.696 -3.896 1.00 1.00 H new ATOM 247 N LEU A 17 -20.873 -11.433 -5.202 1.00 1.00 N ATOM 248 CA LEU A 17 -20.684 -10.546 -6.337 1.00 1.00 C ATOM 249 C LEU A 17 -19.217 -10.591 -6.776 1.00 1.00 C ATOM 250 O LEU A 17 -18.499 -11.535 -6.450 1.00 1.00 O ATOM 251 CB LEU A 17 -21.184 -9.137 -6.008 1.00 1.00 C ATOM 252 CG LEU A 17 -20.319 -8.328 -5.039 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.599 -6.831 -5.177 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.506 -8.817 -3.601 1.00 1.00 C ATOM 0 H LEU A 17 -21.057 -10.960 -4.317 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.282 -10.881 -7.184 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.272 -8.577 -6.939 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.187 -9.217 -5.588 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.272 -8.485 -5.299 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -19.972 -6.278 -4.478 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.377 -6.512 -6.195 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.648 -6.635 -4.956 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.881 -8.226 -2.932 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -21.551 -8.707 -3.312 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -20.219 -9.866 -3.533 1.00 1.00 H new ATOM 266 N LEU A 18 -18.820 -9.559 -7.505 1.00 1.00 N ATOM 267 CA LEU A 18 -17.453 -9.470 -7.990 1.00 1.00 C ATOM 268 C LEU A 18 -16.789 -8.223 -7.404 1.00 1.00 C ATOM 269 O LEU A 18 -17.472 -7.283 -6.999 1.00 1.00 O ATOM 270 CB LEU A 18 -17.423 -9.520 -9.520 1.00 1.00 C ATOM 271 CG LEU A 18 -17.442 -8.169 -10.236 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.138 -7.936 -11.001 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.669 -8.046 -11.143 1.00 1.00 C ATOM 0 H LEU A 18 -19.420 -8.778 -7.771 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.873 -10.329 -7.654 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.528 -10.060 -9.828 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.279 -10.102 -9.861 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.518 -7.384 -9.483 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.178 -6.968 -11.501 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.300 -7.950 -10.304 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -16.006 -8.723 -11.743 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.658 -7.076 -11.640 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.649 -8.838 -11.892 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.575 -8.136 -10.544 1.00 1.00 H new ATOM 285 N GLY A 19 -15.464 -8.253 -7.376 1.00 1.00 N ATOM 286 CA GLY A 19 -14.703 -7.138 -6.845 1.00 1.00 C ATOM 287 C GLY A 19 -13.781 -6.544 -7.914 1.00 1.00 C ATOM 288 O GLY A 19 -13.568 -7.154 -8.962 1.00 1.00 O ATOM 0 H GLY A 19 -14.900 -9.033 -7.713 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.384 -6.370 -6.479 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.111 -7.471 -5.993 1.00 1.00 H new ATOM 292 N LYS A 20 -13.259 -5.365 -7.612 1.00 1.00 N ATOM 293 CA LYS A 20 -12.365 -4.685 -8.534 1.00 1.00 C ATOM 294 C LYS A 20 -11.590 -3.602 -7.781 1.00 1.00 C ATOM 295 O LYS A 20 -12.179 -2.806 -7.050 1.00 1.00 O ATOM 296 CB LYS A 20 -13.142 -4.158 -9.743 1.00 1.00 C ATOM 297 CG LYS A 20 -12.349 -4.360 -11.036 1.00 1.00 C ATOM 298 CD LYS A 20 -12.211 -5.847 -11.367 1.00 1.00 C ATOM 299 CE LYS A 20 -10.913 -6.122 -12.126 1.00 1.00 C ATOM 300 NZ LYS A 20 -11.180 -6.274 -13.573 1.00 1.00 N ATOM 0 H LYS A 20 -13.438 -4.863 -6.742 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.630 -5.382 -8.936 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -14.100 -4.672 -9.816 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.358 -3.098 -9.607 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -12.848 -3.846 -11.857 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -11.360 -3.913 -10.934 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -12.229 -6.431 -10.447 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -13.062 -6.170 -11.966 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -10.210 -5.305 -11.964 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -10.444 -7.027 -11.740 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -10.287 -6.460 -14.073 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -11.834 -7.069 -13.724 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -11.607 -5.400 -13.941 1.00 1.00 H new ATOM 313 N CYS A 21 -10.281 -3.606 -7.983 1.00 1.00 N ATOM 314 CA CYS A 21 -9.419 -2.634 -7.333 1.00 1.00 C ATOM 315 C CYS A 21 -9.234 -1.446 -8.280 1.00 1.00 C ATOM 316 O CYS A 21 -8.427 -1.508 -9.205 1.00 1.00 O ATOM 317 CB CYS A 21 -8.080 -3.250 -6.920 1.00 1.00 C ATOM 318 SG CYS A 21 -7.253 -2.419 -5.516 1.00 1.00 S ATOM 0 H CYS A 21 -9.796 -4.268 -8.589 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.886 -2.291 -6.409 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.242 -4.296 -6.660 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.409 -3.235 -7.779 1.00 1.00 H new ATOM 0 HG CYS A 21 -7.052 -3.278 -4.561 1.00 1.00 H new ATOM 323 N ILE A 22 -9.993 -0.394 -8.014 1.00 1.00 N ATOM 324 CA ILE A 22 -9.923 0.800 -8.830 1.00 1.00 C ATOM 325 C ILE A 22 -8.860 1.740 -8.258 1.00 1.00 C ATOM 326 O ILE A 22 -8.924 2.120 -7.089 1.00 1.00 O ATOM 327 CB ILE A 22 -11.306 1.443 -8.960 1.00 1.00 C ATOM 328 CG1 ILE A 22 -12.016 0.966 -10.227 1.00 1.00 C ATOM 329 CG2 ILE A 22 -11.208 2.970 -8.897 1.00 1.00 C ATOM 330 CD1 ILE A 22 -13.050 -0.109 -9.903 1.00 1.00 C ATOM 0 H ILE A 22 -10.660 -0.346 -7.243 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.617 0.550 -9.846 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.913 1.123 -8.113 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.504 1.810 -10.714 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -11.284 0.571 -10.932 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -12.204 3.403 -8.992 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.772 3.268 -7.943 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.578 3.328 -9.711 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -13.540 -0.431 -10.822 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -12.555 -0.962 -9.438 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -13.794 0.297 -9.217 1.00 1.00 H new ATOM 342 N GLY A 23 -7.904 2.090 -9.107 1.00 1.00 N ATOM 343 CA GLY A 23 -6.829 2.978 -8.701 1.00 1.00 C ATOM 344 C GLY A 23 -5.989 2.348 -7.588 1.00 1.00 C ATOM 345 O GLY A 23 -5.009 1.656 -7.861 1.00 1.00 O ATOM 0 H GLY A 23 -7.852 1.774 -10.075 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -6.194 3.202 -9.558 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -7.245 3.925 -8.356 1.00 1.00 H new ATOM 349 N VAL A 24 -6.403 2.610 -6.357 1.00 1.00 N ATOM 350 CA VAL A 24 -5.700 2.076 -5.202 1.00 1.00 C ATOM 351 C VAL A 24 -6.711 1.750 -4.102 1.00 1.00 C ATOM 352 O VAL A 24 -6.420 1.915 -2.918 1.00 1.00 O ATOM 353 CB VAL A 24 -4.619 3.059 -4.747 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.169 4.039 -3.709 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.395 2.315 -4.207 1.00 1.00 C ATOM 0 H VAL A 24 -7.216 3.185 -6.134 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.189 1.148 -5.461 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.304 3.637 -5.616 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.380 4.726 -3.403 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -5.994 4.604 -4.143 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -5.526 3.486 -2.840 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -2.641 3.036 -3.890 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -3.689 1.700 -3.356 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -2.982 1.678 -4.989 1.00 1.00 H new ATOM 365 N LYS A 25 -7.879 1.293 -4.531 1.00 1.00 N ATOM 366 CA LYS A 25 -8.935 0.941 -3.597 1.00 1.00 C ATOM 367 C LYS A 25 -9.746 -0.220 -4.166 1.00 1.00 C ATOM 368 O LYS A 25 -9.963 -0.299 -5.373 1.00 1.00 O ATOM 369 CB LYS A 25 -9.780 2.171 -3.256 1.00 1.00 C ATOM 370 CG LYS A 25 -10.045 2.256 -1.753 1.00 1.00 C ATOM 371 CD LYS A 25 -8.835 2.831 -1.015 1.00 1.00 C ATOM 372 CE LYS A 25 -8.653 4.316 -1.336 1.00 1.00 C ATOM 373 NZ LYS A 25 -8.571 5.112 -0.090 1.00 1.00 N ATOM 0 H LYS A 25 -8.117 1.158 -5.514 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.510 0.601 -2.652 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.267 3.073 -3.590 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -10.727 2.126 -3.794 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.919 2.881 -1.569 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -10.275 1.264 -1.364 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -8.964 2.700 0.059 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -7.937 2.281 -1.297 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -7.747 4.458 -1.925 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -9.487 4.667 -1.944 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -8.448 6.117 -0.328 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -9.447 4.991 0.458 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -7.761 4.788 0.476 1.00 1.00 H new ATOM 386 N CYS A 26 -10.171 -1.097 -3.267 1.00 1.00 N ATOM 387 CA CYS A 26 -10.953 -2.256 -3.665 1.00 1.00 C ATOM 388 C CYS A 26 -12.398 -1.806 -3.888 1.00 1.00 C ATOM 389 O CYS A 26 -12.843 -0.821 -3.299 1.00 1.00 O ATOM 390 CB CYS A 26 -10.859 -3.384 -2.634 1.00 1.00 C ATOM 391 SG CYS A 26 -9.191 -3.636 -1.925 1.00 1.00 S ATOM 0 H CYS A 26 -9.989 -1.028 -2.266 1.00 1.00 H new ATOM 0 HA CYS A 26 -10.553 -2.666 -4.592 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -11.556 -3.175 -1.822 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.184 -4.313 -3.102 1.00 1.00 H new ATOM 0 HG CYS A 26 -8.571 -4.563 -2.593 1.00 1.00 H new ATOM 396 N GLU A 27 -13.092 -2.549 -4.738 1.00 1.00 N ATOM 397 CA GLU A 27 -14.478 -2.238 -5.046 1.00 1.00 C ATOM 398 C GLU A 27 -15.291 -3.526 -5.181 1.00 1.00 C ATOM 399 O GLU A 27 -14.731 -4.601 -5.386 1.00 1.00 O ATOM 400 CB GLU A 27 -14.581 -1.388 -6.313 1.00 1.00 C ATOM 401 CG GLU A 27 -15.469 -0.165 -6.081 1.00 1.00 C ATOM 402 CD GLU A 27 -16.570 -0.076 -7.139 1.00 1.00 C ATOM 403 OE1 GLU A 27 -16.310 0.357 -8.270 1.00 1.00 O ATOM 404 OE2 GLU A 27 -17.731 -0.486 -6.753 1.00 1.00 O ATOM 0 H GLU A 27 -12.720 -3.366 -5.223 1.00 1.00 H new ATOM 0 HA GLU A 27 -14.892 -1.654 -4.224 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.586 -1.066 -6.621 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -14.988 -1.989 -7.126 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -15.917 -0.220 -5.089 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -14.862 0.740 -6.107 1.00 1.00 H new ATOM 412 N CYS A 28 -16.603 -3.376 -5.060 1.00 1.00 N ATOM 413 CA CYS A 28 -17.501 -4.514 -5.165 1.00 1.00 C ATOM 414 C CYS A 28 -18.660 -4.127 -6.087 1.00 1.00 C ATOM 415 O CYS A 28 -19.365 -3.153 -5.825 1.00 1.00 O ATOM 416 CB CYS A 28 -17.991 -4.977 -3.793 1.00 1.00 C ATOM 417 SG CYS A 28 -16.665 -5.460 -2.628 1.00 1.00 S ATOM 0 H CYS A 28 -17.065 -2.483 -4.890 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.968 -5.364 -5.591 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.577 -4.176 -3.343 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.662 -5.825 -3.930 1.00 1.00 H new ATOM 422 N VAL A 29 -18.820 -4.909 -7.143 1.00 1.00 N ATOM 423 CA VAL A 29 -19.883 -4.659 -8.104 1.00 1.00 C ATOM 424 C VAL A 29 -20.518 -5.991 -8.511 1.00 1.00 C ATOM 425 O VAL A 29 -19.835 -7.011 -8.582 1.00 1.00 O ATOM 426 CB VAL A 29 -19.336 -3.868 -9.293 1.00 1.00 C ATOM 427 CG1 VAL A 29 -18.911 -2.459 -8.869 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.178 -4.611 -9.963 1.00 1.00 C ATOM 0 H VAL A 29 -18.233 -5.716 -7.356 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.668 -4.048 -7.658 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.138 -3.770 -10.024 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.526 -1.919 -9.734 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -19.771 -1.927 -8.462 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.133 -2.527 -8.108 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.809 -4.026 -10.805 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.374 -4.757 -9.242 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.526 -5.580 -10.320 1.00 1.00 H new ATOM 438 N LYS A 30 -21.816 -5.935 -8.770 1.00 1.00 N ATOM 439 CA LYS A 30 -22.550 -7.124 -9.170 1.00 1.00 C ATOM 440 C LYS A 30 -22.378 -7.344 -10.673 1.00 1.00 C ATOM 441 O LYS A 30 -21.398 -6.886 -11.262 1.00 1.00 O ATOM 442 CB LYS A 30 -24.011 -7.024 -8.726 1.00 1.00 C ATOM 443 CG LYS A 30 -24.114 -6.509 -7.290 1.00 1.00 C ATOM 444 CD LYS A 30 -25.509 -5.951 -7.005 1.00 1.00 C ATOM 445 CE LYS A 30 -25.623 -5.466 -5.559 1.00 1.00 C ATOM 446 NZ LYS A 30 -24.858 -4.214 -5.370 1.00 1.00 N ATOM 0 H LYS A 30 -22.378 -5.086 -8.711 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.148 -8.006 -8.672 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.553 -6.356 -9.395 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.485 -8.003 -8.800 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.893 -7.318 -6.593 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -23.367 -5.732 -7.124 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -25.720 -5.127 -7.686 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -26.257 -6.721 -7.194 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -26.670 -5.301 -5.306 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.249 -6.233 -4.881 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -25.041 -3.835 -4.419 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -23.842 -4.409 -5.475 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -25.152 -3.516 -6.083 1.00 1.00 H new