USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 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 8 CYS SG : rot -44:sc= -28! USER MOD Set 1.2: A 26 CYS SG : rot -96:sc= -19.1! USER MOD Single : A 4 ASN : amide:sc= -0.0159 X(o=-0.016,f=-0.023) USER MOD Single : A 9 GLN : amide:sc= -0.365 X(o=-0.37,f=-0.24) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -119:sc= -3.58! (180deg=-6.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -2.536 -2.049 -4.443 1.00 1.00 N ATOM 32 CA CYS A 3 -3.700 -2.723 -3.894 1.00 1.00 C ATOM 33 C CYS A 3 -3.825 -4.091 -4.565 1.00 1.00 C ATOM 34 O CYS A 3 -3.733 -4.198 -5.787 1.00 1.00 O ATOM 35 CB CYS A 3 -4.969 -1.885 -4.064 1.00 1.00 C ATOM 36 SG CYS A 3 -6.518 -2.852 -4.178 1.00 1.00 S ATOM 0 HA CYS A 3 -3.573 -2.858 -2.820 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.048 -1.197 -3.223 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.869 -1.278 -4.964 1.00 1.00 H new ATOM 41 N ASN A 4 -4.035 -5.103 -3.737 1.00 1.00 N ATOM 42 CA ASN A 4 -4.173 -6.462 -4.235 1.00 1.00 C ATOM 43 C ASN A 4 -5.537 -6.615 -4.911 1.00 1.00 C ATOM 44 O ASN A 4 -6.560 -6.727 -4.233 1.00 1.00 O ATOM 45 CB ASN A 4 -4.093 -7.477 -3.092 1.00 1.00 C ATOM 46 CG ASN A 4 -2.652 -7.643 -2.607 1.00 1.00 C ATOM 47 OD1 ASN A 4 -2.051 -6.742 -2.046 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.134 -8.843 -2.853 1.00 1.00 N ATOM 0 H ASN A 4 -4.113 -5.010 -2.724 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.363 -6.649 -4.940 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.723 -7.150 -2.265 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.481 -8.439 -3.427 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.178 -9.054 -2.567 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.693 -9.552 -3.327 1.00 1.00 H new ATOM 55 N LEU A 5 -5.510 -6.618 -6.235 1.00 1.00 N ATOM 56 CA LEU A 5 -6.731 -6.755 -7.008 1.00 1.00 C ATOM 57 C LEU A 5 -7.353 -8.125 -6.730 1.00 1.00 C ATOM 58 O LEU A 5 -8.447 -8.213 -6.172 1.00 1.00 O ATOM 59 CB LEU A 5 -6.460 -6.494 -8.491 1.00 1.00 C ATOM 60 CG LEU A 5 -7.670 -6.583 -9.421 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.586 -5.532 -10.531 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.828 -7.998 -9.982 1.00 1.00 C ATOM 0 H LEU A 5 -4.661 -6.528 -6.792 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.460 -6.004 -6.704 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.023 -5.500 -8.590 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.711 -7.207 -8.834 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.566 -6.366 -8.839 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.459 -5.616 -11.179 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -7.558 -4.536 -10.088 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -6.682 -5.694 -11.118 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.696 -8.034 -10.640 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.934 -8.268 -10.545 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.966 -8.702 -9.161 1.00 1.00 H new ATOM 74 N ARG A 6 -6.631 -9.161 -7.130 1.00 1.00 N ATOM 75 CA ARG A 6 -7.099 -10.522 -6.931 1.00 1.00 C ATOM 76 C ARG A 6 -7.646 -10.693 -5.513 1.00 1.00 C ATOM 77 O ARG A 6 -8.650 -11.375 -5.307 1.00 1.00 O ATOM 78 CB ARG A 6 -5.972 -11.531 -7.159 1.00 1.00 C ATOM 79 CG ARG A 6 -6.012 -12.084 -8.586 1.00 1.00 C ATOM 80 CD ARG A 6 -4.956 -11.413 -9.465 1.00 1.00 C ATOM 81 NE ARG A 6 -3.646 -12.076 -9.274 1.00 1.00 N ATOM 82 CZ ARG A 6 -2.658 -12.078 -10.194 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.822 -11.452 -11.379 1.00 1.00 N ATOM 84 NH2 ARG A 6 -1.528 -12.703 -9.919 1.00 1.00 N ATOM 0 H ARG A 6 -5.724 -9.085 -7.591 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.892 -10.709 -7.656 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.009 -11.054 -6.977 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.062 -12.350 -6.445 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.843 -13.161 -8.567 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -7.002 -11.924 -9.014 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -5.253 -11.470 -10.512 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -4.878 -10.356 -9.212 1.00 1.00 H new ATOM 0 HE ARG A 6 -3.480 -12.561 -8.392 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -3.698 -10.972 -11.585 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.070 -11.459 -12.068 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -1.411 -13.175 -9.022 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.772 -12.714 -10.603 1.00 1.00 H new ATOM 97 N ARG A 7 -6.965 -10.058 -4.569 1.00 1.00 N ATOM 98 CA ARG A 7 -7.370 -10.131 -3.176 1.00 1.00 C ATOM 99 C ARG A 7 -8.669 -9.351 -2.960 1.00 1.00 C ATOM 100 O ARG A 7 -9.551 -9.798 -2.228 1.00 1.00 O ATOM 101 CB ARG A 7 -6.284 -9.570 -2.257 1.00 1.00 C ATOM 102 CG ARG A 7 -6.608 -9.855 -0.789 1.00 1.00 C ATOM 103 CD ARG A 7 -6.135 -11.253 -0.386 1.00 1.00 C ATOM 104 NE ARG A 7 -4.859 -11.162 0.356 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.434 -12.081 1.247 1.00 1.00 C ATOM 106 NH1 ARG A 7 -5.184 -13.171 1.515 1.00 1.00 N ATOM 107 NH2 ARG A 7 -3.277 -11.897 1.854 1.00 1.00 N ATOM 0 H ARG A 7 -6.135 -9.491 -4.743 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.529 -11.181 -2.930 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.321 -10.012 -2.513 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.192 -8.495 -2.411 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -6.129 -9.108 -0.155 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -7.682 -9.770 -0.627 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -6.891 -11.737 0.232 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -6.005 -11.872 -1.274 1.00 1.00 H new ATOM 0 HE ARG A 7 -4.262 -10.353 0.183 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -6.078 -13.304 1.042 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -4.856 -13.862 2.190 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.718 -11.069 1.647 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -2.941 -12.583 2.531 1.00 1.00 H new ATOM 120 N CYS A 8 -8.744 -8.199 -3.609 1.00 1.00 N ATOM 121 CA CYS A 8 -9.918 -7.351 -3.494 1.00 1.00 C ATOM 122 C CYS A 8 -11.109 -8.096 -4.105 1.00 1.00 C ATOM 123 O CYS A 8 -12.195 -8.110 -3.533 1.00 1.00 O ATOM 124 CB CYS A 8 -9.698 -5.988 -4.155 1.00 1.00 C ATOM 125 SG CYS A 8 -9.209 -4.649 -3.006 1.00 1.00 S ATOM 0 H CYS A 8 -8.011 -7.833 -4.216 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.119 -7.144 -2.443 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.928 -6.091 -4.920 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.616 -5.694 -4.664 1.00 1.00 H new ATOM 0 HG CYS A 8 -9.942 -4.708 -1.934 1.00 1.00 H new ATOM 130 N GLN A 9 -10.860 -8.695 -5.260 1.00 1.00 N ATOM 131 CA GLN A 9 -11.897 -9.439 -5.956 1.00 1.00 C ATOM 132 C GLN A 9 -12.401 -10.589 -5.080 1.00 1.00 C ATOM 133 O GLN A 9 -13.604 -10.730 -4.868 1.00 1.00 O ATOM 134 CB GLN A 9 -11.390 -9.957 -7.304 1.00 1.00 C ATOM 135 CG GLN A 9 -11.284 -8.822 -8.323 1.00 1.00 C ATOM 136 CD GLN A 9 -11.151 -9.370 -9.743 1.00 1.00 C ATOM 137 OE1 GLN A 9 -11.969 -9.119 -10.614 1.00 1.00 O ATOM 138 NE2 GLN A 9 -10.078 -10.132 -9.931 1.00 1.00 N ATOM 0 H GLN A 9 -9.956 -8.681 -5.732 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.731 -8.766 -6.154 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.415 -10.426 -7.174 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -12.065 -10.726 -7.680 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -12.166 -8.185 -8.256 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.422 -8.197 -8.088 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.432 -10.303 -9.160 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -9.900 -10.546 -10.846 1.00 1.00 H new ATOM 147 N LEU A 10 -11.456 -11.381 -4.596 1.00 1.00 N ATOM 148 CA LEU A 10 -11.789 -12.513 -3.749 1.00 1.00 C ATOM 149 C LEU A 10 -12.477 -12.010 -2.478 1.00 1.00 C ATOM 150 O LEU A 10 -13.276 -12.723 -1.876 1.00 1.00 O ATOM 151 CB LEU A 10 -10.546 -13.364 -3.480 1.00 1.00 C ATOM 152 CG LEU A 10 -9.929 -14.055 -4.698 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.562 -14.649 -4.356 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.882 -15.102 -5.277 1.00 1.00 C ATOM 0 H LEU A 10 -10.459 -11.261 -4.775 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.495 -13.172 -4.254 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.787 -12.728 -3.024 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.805 -14.128 -2.746 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.769 -13.305 -5.472 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.145 -15.134 -5.238 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.892 -13.854 -4.028 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.673 -15.382 -3.557 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.418 -15.578 -6.141 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -11.097 -15.856 -4.520 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.810 -14.619 -5.583 1.00 1.00 H new ATOM 166 N SER A 11 -12.141 -10.782 -2.109 1.00 1.00 N ATOM 167 CA SER A 11 -12.716 -10.173 -0.922 1.00 1.00 C ATOM 168 C SER A 11 -14.224 -9.987 -1.106 1.00 1.00 C ATOM 169 O SER A 11 -15.016 -10.463 -0.296 1.00 1.00 O ATOM 170 CB SER A 11 -12.049 -8.833 -0.611 1.00 1.00 C ATOM 171 OG SER A 11 -11.600 -8.760 0.735 1.00 1.00 O ATOM 0 H SER A 11 -11.478 -10.193 -2.612 1.00 1.00 H new ATOM 0 HA SER A 11 -12.540 -10.839 -0.077 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.204 -8.684 -1.283 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.754 -8.024 -0.802 1.00 1.00 H new ATOM 0 HG SER A 11 -11.179 -7.889 0.892 1.00 1.00 H new ATOM 177 N CYS A 12 -14.575 -9.291 -2.179 1.00 1.00 N ATOM 178 CA CYS A 12 -15.970 -9.035 -2.482 1.00 1.00 C ATOM 179 C CYS A 12 -16.663 -10.379 -2.728 1.00 1.00 C ATOM 180 O CYS A 12 -17.802 -10.578 -2.310 1.00 1.00 O ATOM 181 CB CYS A 12 -16.128 -8.085 -3.670 1.00 1.00 C ATOM 182 SG CYS A 12 -15.617 -6.359 -3.346 1.00 1.00 S ATOM 0 H CYS A 12 -13.914 -8.897 -2.849 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.441 -8.533 -1.637 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.544 -8.471 -4.506 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -17.172 -8.087 -3.982 1.00 1.00 H new ATOM 187 N ARG A 13 -15.945 -11.262 -3.405 1.00 1.00 N ATOM 188 CA ARG A 13 -16.476 -12.578 -3.712 1.00 1.00 C ATOM 189 C ARG A 13 -17.249 -13.133 -2.513 1.00 1.00 C ATOM 190 O ARG A 13 -18.184 -13.913 -2.679 1.00 1.00 O ATOM 191 CB ARG A 13 -15.355 -13.553 -4.080 1.00 1.00 C ATOM 192 CG ARG A 13 -15.894 -14.725 -4.902 1.00 1.00 C ATOM 193 CD ARG A 13 -15.606 -14.528 -6.392 1.00 1.00 C ATOM 194 NE ARG A 13 -14.652 -15.556 -6.864 1.00 1.00 N ATOM 195 CZ ARG A 13 -14.433 -15.845 -8.164 1.00 1.00 C ATOM 196 NH1 ARG A 13 -15.100 -15.186 -9.136 1.00 1.00 N ATOM 197 NH2 ARG A 13 -13.557 -16.784 -8.472 1.00 1.00 N ATOM 0 H ARG A 13 -15.000 -11.092 -3.749 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.147 -12.473 -4.565 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.585 -13.030 -4.648 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.882 -13.928 -3.172 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -15.438 -15.654 -4.560 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.968 -14.820 -4.745 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -16.533 -14.592 -6.961 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -15.195 -13.533 -6.563 1.00 1.00 H new ATOM 0 HE ARG A 13 -14.127 -16.079 -6.163 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.776 -14.463 -8.890 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -14.928 -15.411 -10.116 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -13.058 -17.278 -7.732 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -13.379 -17.015 -9.450 1.00 1.00 H new ATOM 210 N SER A 14 -16.828 -12.708 -1.330 1.00 1.00 N ATOM 211 CA SER A 14 -17.469 -13.150 -0.105 1.00 1.00 C ATOM 212 C SER A 14 -18.978 -12.899 -0.183 1.00 1.00 C ATOM 213 O SER A 14 -19.773 -13.750 0.213 1.00 1.00 O ATOM 214 CB SER A 14 -16.875 -12.442 1.112 1.00 1.00 C ATOM 215 OG SER A 14 -15.703 -13.096 1.589 1.00 1.00 O ATOM 0 H SER A 14 -16.050 -12.062 -1.195 1.00 1.00 H new ATOM 0 HA SER A 14 -17.291 -14.219 0.008 1.00 1.00 H new ATOM 0 HB2 SER A 14 -16.634 -11.412 0.851 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.619 -12.404 1.908 1.00 1.00 H new ATOM 0 HG SER A 14 -15.352 -12.613 2.366 1.00 1.00 H new ATOM 221 N LEU A 15 -19.324 -11.729 -0.697 1.00 1.00 N ATOM 222 CA LEU A 15 -20.721 -11.354 -0.830 1.00 1.00 C ATOM 223 C LEU A 15 -21.327 -12.083 -2.033 1.00 1.00 C ATOM 224 O LEU A 15 -22.545 -12.224 -2.130 1.00 1.00 O ATOM 225 CB LEU A 15 -20.865 -9.833 -0.896 1.00 1.00 C ATOM 226 CG LEU A 15 -21.460 -9.160 0.339 1.00 1.00 C ATOM 227 CD1 LEU A 15 -20.368 -8.823 1.355 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.288 -7.933 -0.043 1.00 1.00 C ATOM 0 H LEU A 15 -18.661 -11.028 -1.027 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.284 -11.665 0.050 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.881 -9.403 -1.080 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.487 -9.584 -1.756 1.00 1.00 H new ATOM 0 HG LEU A 15 -22.141 -9.865 0.816 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -20.816 -8.345 2.226 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -19.863 -9.738 1.664 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -19.645 -8.145 0.901 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -22.698 -7.476 0.858 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -21.654 -7.212 -0.559 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -23.103 -8.235 -0.700 1.00 1.00 H new ATOM 240 N GLY A 16 -20.446 -12.526 -2.918 1.00 1.00 N ATOM 241 CA GLY A 16 -20.878 -13.236 -4.111 1.00 1.00 C ATOM 242 C GLY A 16 -20.466 -12.483 -5.377 1.00 1.00 C ATOM 243 O GLY A 16 -20.149 -13.098 -6.395 1.00 1.00 O ATOM 0 H GLY A 16 -19.436 -12.408 -2.833 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.444 -14.236 -4.121 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.961 -13.359 -4.093 1.00 1.00 H new ATOM 247 N LEU A 17 -20.485 -11.163 -5.274 1.00 1.00 N ATOM 248 CA LEU A 17 -20.116 -10.319 -6.398 1.00 1.00 C ATOM 249 C LEU A 17 -18.591 -10.207 -6.469 1.00 1.00 C ATOM 250 O LEU A 17 -17.891 -10.648 -5.558 1.00 1.00 O ATOM 251 CB LEU A 17 -20.829 -8.968 -6.310 1.00 1.00 C ATOM 252 CG LEU A 17 -20.151 -7.907 -5.440 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.948 -6.602 -5.447 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.918 -8.430 -4.022 1.00 1.00 C ATOM 0 H LEU A 17 -20.750 -10.656 -4.429 1.00 1.00 H new ATOM 0 HA LEU A 17 -20.446 -10.767 -7.335 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -20.935 -8.569 -7.319 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.835 -9.135 -5.926 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.172 -7.688 -5.867 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.445 -5.865 -4.821 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.019 -6.224 -6.467 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.949 -6.785 -5.058 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.435 -7.657 -3.424 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.874 -8.694 -3.570 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.279 -9.312 -4.060 1.00 1.00 H new ATOM 266 N LEU A 18 -18.123 -9.613 -7.557 1.00 1.00 N ATOM 267 CA LEU A 18 -16.694 -9.439 -7.759 1.00 1.00 C ATOM 268 C LEU A 18 -16.215 -8.231 -6.951 1.00 1.00 C ATOM 269 O LEU A 18 -17.027 -7.455 -6.448 1.00 1.00 O ATOM 270 CB LEU A 18 -16.371 -9.349 -9.250 1.00 1.00 C ATOM 271 CG LEU A 18 -16.465 -7.956 -9.875 1.00 1.00 C ATOM 272 CD1 LEU A 18 -15.102 -7.494 -10.392 1.00 1.00 C ATOM 273 CD2 LEU A 18 -17.537 -7.916 -10.967 1.00 1.00 C ATOM 0 H LEU A 18 -18.708 -9.246 -8.308 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.147 -10.307 -7.391 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -15.361 -9.728 -9.406 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -17.047 -10.013 -9.788 1.00 1.00 H new ATOM 0 HG LEU A 18 -16.770 -7.253 -9.099 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -15.197 -6.501 -10.831 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -14.392 -7.459 -9.566 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -14.744 -8.193 -11.148 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -17.583 -6.915 -11.395 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -17.287 -8.633 -11.749 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -18.505 -8.172 -10.536 1.00 1.00 H new ATOM 285 N GLY A 19 -14.901 -8.111 -6.852 1.00 1.00 N ATOM 286 CA GLY A 19 -14.303 -7.010 -6.116 1.00 1.00 C ATOM 287 C GLY A 19 -13.091 -6.443 -6.858 1.00 1.00 C ATOM 288 O GLY A 19 -11.950 -6.721 -6.491 1.00 1.00 O ATOM 0 H GLY A 19 -14.232 -8.758 -7.269 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.043 -6.223 -5.968 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.000 -7.352 -5.127 1.00 1.00 H new ATOM 292 N LYS A 20 -13.380 -5.664 -7.889 1.00 1.00 N ATOM 293 CA LYS A 20 -12.329 -5.057 -8.687 1.00 1.00 C ATOM 294 C LYS A 20 -11.618 -3.986 -7.857 1.00 1.00 C ATOM 295 O LYS A 20 -12.267 -3.186 -7.185 1.00 1.00 O ATOM 296 CB LYS A 20 -12.892 -4.538 -10.010 1.00 1.00 C ATOM 297 CG LYS A 20 -12.493 -5.449 -11.173 1.00 1.00 C ATOM 298 CD LYS A 20 -10.974 -5.626 -11.233 1.00 1.00 C ATOM 299 CE LYS A 20 -10.414 -5.118 -12.562 1.00 1.00 C ATOM 300 NZ LYS A 20 -9.281 -5.960 -13.004 1.00 1.00 N ATOM 0 H LYS A 20 -14.328 -5.439 -8.191 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.579 -5.800 -8.958 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.979 -4.477 -9.948 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.526 -3.528 -10.193 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -12.972 -6.421 -11.059 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -12.851 -5.025 -12.111 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.509 -5.086 -10.408 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.722 -6.679 -11.107 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.197 -5.126 -13.320 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -10.086 -4.084 -12.453 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -8.422 -5.378 -13.072 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.128 -6.725 -12.316 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -9.496 -6.370 -13.935 1.00 1.00 H new ATOM 313 N CYS A 21 -10.296 -4.003 -7.933 1.00 1.00 N ATOM 314 CA CYS A 21 -9.491 -3.043 -7.199 1.00 1.00 C ATOM 315 C CYS A 21 -9.202 -1.854 -8.118 1.00 1.00 C ATOM 316 O CYS A 21 -8.299 -1.914 -8.951 1.00 1.00 O ATOM 317 CB CYS A 21 -8.204 -3.676 -6.664 1.00 1.00 C ATOM 318 SG CYS A 21 -7.042 -2.501 -5.876 1.00 1.00 S ATOM 0 H CYS A 21 -9.762 -4.668 -8.493 1.00 1.00 H new ATOM 0 HA CYS A 21 -10.041 -2.698 -6.323 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.468 -4.446 -5.939 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.692 -4.175 -7.486 1.00 1.00 H new ATOM 323 N ILE A 22 -9.987 -0.802 -7.934 1.00 1.00 N ATOM 324 CA ILE A 22 -9.829 0.394 -8.738 1.00 1.00 C ATOM 325 C ILE A 22 -8.827 1.330 -8.056 1.00 1.00 C ATOM 326 O ILE A 22 -9.065 1.797 -6.943 1.00 1.00 O ATOM 327 CB ILE A 22 -11.188 1.042 -9.009 1.00 1.00 C ATOM 328 CG1 ILE A 22 -12.225 -0.003 -9.411 1.00 1.00 C ATOM 329 CG2 ILE A 22 -11.066 2.158 -10.049 1.00 1.00 C ATOM 330 CD1 ILE A 22 -11.807 -0.722 -10.695 1.00 1.00 C ATOM 0 H ILE A 22 -10.733 -0.755 -7.240 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.421 0.144 -9.717 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.537 1.500 -8.083 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.347 -0.728 -8.607 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -13.193 0.477 -9.557 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -12.046 2.602 -10.223 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.381 2.923 -9.683 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.684 1.745 -10.983 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.562 -1.462 -10.960 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -11.710 0.003 -11.503 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -10.851 -1.221 -10.538 1.00 1.00 H new ATOM 342 N GLY A 23 -7.725 1.574 -8.751 1.00 1.00 N ATOM 343 CA GLY A 23 -6.686 2.444 -8.228 1.00 1.00 C ATOM 344 C GLY A 23 -6.074 1.861 -6.952 1.00 1.00 C ATOM 345 O GLY A 23 -5.113 1.094 -7.015 1.00 1.00 O ATOM 0 H GLY A 23 -7.530 1.184 -9.673 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.908 2.580 -8.979 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -7.103 3.429 -8.019 1.00 1.00 H new ATOM 349 N VAL A 24 -6.655 2.243 -5.825 1.00 1.00 N ATOM 350 CA VAL A 24 -6.178 1.768 -4.539 1.00 1.00 C ATOM 351 C VAL A 24 -7.372 1.536 -3.611 1.00 1.00 C ATOM 352 O VAL A 24 -7.272 1.736 -2.402 1.00 1.00 O ATOM 353 CB VAL A 24 -5.157 2.752 -3.962 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.840 3.798 -3.080 1.00 1.00 C ATOM 355 CG2 VAL A 24 -4.062 2.015 -3.188 1.00 1.00 C ATOM 0 H VAL A 24 -7.453 2.877 -5.776 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.663 0.814 -4.653 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.687 3.273 -4.796 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -5.092 4.484 -2.683 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.566 4.356 -3.672 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.350 3.301 -2.255 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.350 2.737 -2.789 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.510 1.456 -2.367 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.545 1.327 -3.856 1.00 1.00 H new ATOM 365 N LYS A 25 -8.475 1.112 -4.212 1.00 1.00 N ATOM 366 CA LYS A 25 -9.686 0.849 -3.456 1.00 1.00 C ATOM 367 C LYS A 25 -10.431 -0.323 -4.089 1.00 1.00 C ATOM 368 O LYS A 25 -10.629 -0.360 -5.301 1.00 1.00 O ATOM 369 CB LYS A 25 -10.531 2.120 -3.340 1.00 1.00 C ATOM 370 CG LYS A 25 -10.118 2.943 -2.116 1.00 1.00 C ATOM 371 CD LYS A 25 -11.181 3.988 -1.776 1.00 1.00 C ATOM 372 CE LYS A 25 -12.443 3.328 -1.218 1.00 1.00 C ATOM 373 NZ LYS A 25 -13.246 4.306 -0.452 1.00 1.00 N ATOM 0 H LYS A 25 -8.554 0.944 -5.215 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.441 0.559 -2.434 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.417 2.721 -4.242 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.586 1.855 -3.265 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -9.967 2.282 -1.263 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -9.166 3.437 -2.310 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -10.782 4.693 -1.046 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -11.431 4.561 -2.669 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -13.039 2.921 -2.035 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -12.169 2.491 -0.575 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -14.099 3.840 -0.081 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -12.681 4.675 0.339 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -13.524 5.091 -1.075 1.00 1.00 H new ATOM 386 N CYS A 26 -10.825 -1.258 -3.237 1.00 1.00 N ATOM 387 CA CYS A 26 -11.544 -2.435 -3.697 1.00 1.00 C ATOM 388 C CYS A 26 -12.985 -2.026 -4.008 1.00 1.00 C ATOM 389 O CYS A 26 -13.648 -1.397 -3.185 1.00 1.00 O ATOM 390 CB CYS A 26 -11.483 -3.571 -2.673 1.00 1.00 C ATOM 391 SG CYS A 26 -9.837 -3.834 -1.917 1.00 1.00 S ATOM 0 H CYS A 26 -10.660 -1.225 -2.231 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.073 -2.822 -4.601 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -12.203 -3.366 -1.881 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.797 -4.496 -3.158 1.00 1.00 H new ATOM 0 HG CYS A 26 -9.209 -4.773 -2.560 1.00 1.00 H new ATOM 396 N GLU A 27 -13.427 -2.399 -5.200 1.00 1.00 N ATOM 397 CA GLU A 27 -14.778 -2.078 -5.631 1.00 1.00 C ATOM 398 C GLU A 27 -15.577 -3.361 -5.872 1.00 1.00 C ATOM 399 O GLU A 27 -15.215 -4.168 -6.728 1.00 1.00 O ATOM 400 CB GLU A 27 -14.759 -1.199 -6.883 1.00 1.00 C ATOM 401 CG GLU A 27 -14.928 0.273 -6.521 1.00 1.00 C ATOM 402 CD GLU A 27 -15.621 1.040 -7.648 1.00 1.00 C ATOM 403 OE1 GLU A 27 -15.361 0.772 -8.831 1.00 1.00 O ATOM 404 OE2 GLU A 27 -16.456 1.943 -7.260 1.00 1.00 O ATOM 0 H GLU A 27 -12.874 -2.920 -5.881 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.268 -1.513 -4.838 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.819 -1.340 -7.416 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.558 -1.505 -7.558 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -15.512 0.361 -5.605 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -13.952 0.716 -6.321 1.00 1.00 H new ATOM 412 N CYS A 28 -16.646 -3.507 -5.105 1.00 1.00 N ATOM 413 CA CYS A 28 -17.497 -4.679 -5.226 1.00 1.00 C ATOM 414 C CYS A 28 -18.562 -4.391 -6.287 1.00 1.00 C ATOM 415 O CYS A 28 -19.296 -3.408 -6.185 1.00 1.00 O ATOM 416 CB CYS A 28 -18.120 -5.063 -3.883 1.00 1.00 C ATOM 417 SG CYS A 28 -16.917 -5.468 -2.565 1.00 1.00 S ATOM 0 H CYS A 28 -16.943 -2.835 -4.398 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.900 -5.537 -5.535 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.748 -4.240 -3.542 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.774 -5.922 -4.034 1.00 1.00 H new ATOM 422 N VAL A 29 -18.612 -5.267 -7.279 1.00 1.00 N ATOM 423 CA VAL A 29 -19.574 -5.118 -8.359 1.00 1.00 C ATOM 424 C VAL A 29 -19.904 -6.497 -8.935 1.00 1.00 C ATOM 425 O VAL A 29 -19.060 -7.392 -8.931 1.00 1.00 O ATOM 426 CB VAL A 29 -19.037 -4.145 -9.410 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.306 -2.695 -9.000 1.00 1.00 C ATOM 428 CG2 VAL A 29 -17.546 -4.376 -9.662 1.00 1.00 C ATOM 0 H VAL A 29 -18.003 -6.082 -7.358 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.504 -4.689 -7.985 1.00 1.00 H new ATOM 0 HB VAL A 29 -19.566 -4.334 -10.344 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.915 -2.022 -9.763 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.380 -2.540 -8.895 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.815 -2.489 -8.049 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.190 -3.671 -10.413 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -16.993 -4.228 -8.735 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -17.391 -5.394 -10.018 1.00 1.00 H new ATOM 438 N LYS A 30 -21.132 -6.625 -9.415 1.00 1.00 N ATOM 439 CA LYS A 30 -21.583 -7.880 -9.992 1.00 1.00 C ATOM 440 C LYS A 30 -21.039 -8.006 -11.418 1.00 1.00 C ATOM 441 O LYS A 30 -20.024 -7.399 -11.753 1.00 1.00 O ATOM 442 CB LYS A 30 -23.105 -7.994 -9.903 1.00 1.00 C ATOM 443 CG LYS A 30 -23.603 -7.617 -8.506 1.00 1.00 C ATOM 444 CD LYS A 30 -25.092 -7.270 -8.530 1.00 1.00 C ATOM 445 CE LYS A 30 -25.591 -6.896 -7.133 1.00 1.00 C ATOM 446 NZ LYS A 30 -25.825 -8.111 -6.324 1.00 1.00 N ATOM 0 H LYS A 30 -21.829 -5.880 -9.416 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.189 -8.723 -9.424 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.566 -7.342 -10.645 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.411 -9.013 -10.139 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.430 -8.445 -7.819 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -23.034 -6.767 -8.130 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -25.265 -6.440 -9.216 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -25.661 -8.120 -8.908 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -24.859 -6.258 -6.638 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -26.514 -6.321 -7.212 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -26.163 -7.839 -5.379 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -26.540 -8.706 -6.790 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -24.937 -8.644 -6.233 1.00 1.00 H new