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 -177:sc= -29.9! USER MOD Set 1.2: A 26 CYS SG : rot -136:sc= -20! USER MOD Single : A 4 ASN : amide:sc= -0.0241 X(o=-0.024,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -90:sc= 0.115 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+ 153:sc= -0.0442 (180deg=-0.365) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -3.122 -2.054 -3.365 1.00 1.00 N ATOM 32 CA CYS A 3 -4.400 -2.728 -3.235 1.00 1.00 C ATOM 33 C CYS A 3 -4.390 -3.954 -4.152 1.00 1.00 C ATOM 34 O CYS A 3 -4.320 -3.818 -5.373 1.00 1.00 O ATOM 35 CB CYS A 3 -5.569 -1.792 -3.548 1.00 1.00 C ATOM 36 SG CYS A 3 -7.092 -2.629 -4.120 1.00 1.00 S ATOM 0 HA CYS A 3 -4.543 -3.047 -2.202 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.803 -1.215 -2.654 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.253 -1.082 -4.312 1.00 1.00 H new ATOM 41 N ASN A 4 -4.462 -5.120 -3.528 1.00 1.00 N ATOM 42 CA ASN A 4 -4.462 -6.367 -4.275 1.00 1.00 C ATOM 43 C ASN A 4 -5.809 -6.535 -4.981 1.00 1.00 C ATOM 44 O ASN A 4 -6.849 -6.619 -4.331 1.00 1.00 O ATOM 45 CB ASN A 4 -4.267 -7.566 -3.343 1.00 1.00 C ATOM 46 CG ASN A 4 -2.784 -7.919 -3.207 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.981 -7.157 -2.696 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.467 -9.115 -3.696 1.00 1.00 N ATOM 0 H ASN A 4 -4.521 -5.228 -2.515 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.643 -6.329 -4.994 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.682 -7.339 -2.361 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.815 -8.425 -3.730 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.502 -9.443 -3.656 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -3.189 -9.704 -4.111 1.00 1.00 H new ATOM 55 N LEU A 5 -5.745 -6.577 -6.303 1.00 1.00 N ATOM 56 CA LEU A 5 -6.947 -6.732 -7.106 1.00 1.00 C ATOM 57 C LEU A 5 -7.578 -8.096 -6.813 1.00 1.00 C ATOM 58 O LEU A 5 -8.703 -8.169 -6.319 1.00 1.00 O ATOM 59 CB LEU A 5 -6.635 -6.504 -8.586 1.00 1.00 C ATOM 60 CG LEU A 5 -7.418 -7.367 -9.578 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.894 -6.965 -9.610 1.00 1.00 C ATOM 62 CD2 LEU A 5 -6.780 -7.322 -10.967 1.00 1.00 C ATOM 0 H LEU A 5 -4.880 -6.506 -6.839 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.684 -5.975 -6.839 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.823 -5.456 -8.819 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.571 -6.679 -8.744 1.00 1.00 H new ATOM 0 HG LEU A 5 -7.375 -8.402 -9.238 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.427 -7.594 -10.323 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -9.328 -7.093 -8.618 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -8.980 -5.921 -9.912 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -7.356 -7.944 -11.652 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.771 -6.294 -11.330 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -5.758 -7.696 -10.910 1.00 1.00 H new ATOM 74 N ARG A 6 -6.827 -9.139 -7.131 1.00 1.00 N ATOM 75 CA ARG A 6 -7.298 -10.496 -6.908 1.00 1.00 C ATOM 76 C ARG A 6 -7.840 -10.641 -5.484 1.00 1.00 C ATOM 77 O ARG A 6 -8.886 -11.255 -5.276 1.00 1.00 O ATOM 78 CB ARG A 6 -6.177 -11.513 -7.126 1.00 1.00 C ATOM 79 CG ARG A 6 -6.039 -11.866 -8.609 1.00 1.00 C ATOM 80 CD ARG A 6 -4.803 -11.204 -9.218 1.00 1.00 C ATOM 81 NE ARG A 6 -3.608 -12.044 -8.977 1.00 1.00 N ATOM 82 CZ ARG A 6 -2.507 -12.037 -9.758 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.440 -11.234 -10.840 1.00 1.00 N ATOM 84 NH2 ARG A 6 -1.498 -12.830 -9.449 1.00 1.00 N ATOM 0 H ARG A 6 -5.896 -9.073 -7.541 1.00 1.00 H new ATOM 0 HA ARG A 6 -8.094 -10.693 -7.626 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.236 -11.107 -6.756 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.383 -12.416 -6.551 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.970 -12.948 -8.724 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.931 -11.544 -9.147 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.947 -11.061 -10.289 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -4.657 -10.216 -8.781 1.00 1.00 H new ATOM 0 HE ARG A 6 -3.617 -12.667 -8.170 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -3.225 -10.626 -11.073 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -1.604 -11.235 -11.425 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -1.558 -13.436 -8.631 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.659 -12.837 -10.029 1.00 1.00 H new ATOM 97 N ARG A 7 -7.104 -10.070 -4.544 1.00 1.00 N ATOM 98 CA ARG A 7 -7.497 -10.129 -3.145 1.00 1.00 C ATOM 99 C ARG A 7 -8.796 -9.350 -2.925 1.00 1.00 C ATOM 100 O ARG A 7 -9.718 -9.844 -2.280 1.00 1.00 O ATOM 101 CB ARG A 7 -6.406 -9.554 -2.242 1.00 1.00 C ATOM 102 CG ARG A 7 -6.716 -9.821 -0.767 1.00 1.00 C ATOM 103 CD ARG A 7 -6.240 -11.214 -0.352 1.00 1.00 C ATOM 104 NE ARG A 7 -4.871 -11.137 0.202 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.017 -12.180 0.258 1.00 1.00 C ATOM 106 NH1 ARG A 7 -4.383 -13.392 -0.204 1.00 1.00 N ATOM 107 NH2 ARG A 7 -2.816 -11.996 0.777 1.00 1.00 N ATOM 0 H ARG A 7 -6.237 -9.564 -4.722 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.650 -11.177 -2.888 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.444 -9.997 -2.501 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.318 -8.481 -2.410 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -6.231 -9.067 -0.147 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -7.789 -9.733 -0.595 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -6.919 -11.633 0.391 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -6.256 -11.884 -1.212 1.00 1.00 H new ATOM 0 HE ARG A 7 -4.552 -10.239 0.565 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -5.313 -13.527 -0.601 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.730 -14.174 -0.157 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.547 -11.077 1.127 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -2.158 -12.773 0.827 1.00 1.00 H new ATOM 120 N CYS A 8 -8.825 -8.146 -3.477 1.00 1.00 N ATOM 121 CA CYS A 8 -9.995 -7.293 -3.349 1.00 1.00 C ATOM 122 C CYS A 8 -11.184 -8.008 -3.996 1.00 1.00 C ATOM 123 O CYS A 8 -12.289 -7.994 -3.459 1.00 1.00 O ATOM 124 CB CYS A 8 -9.758 -5.912 -3.962 1.00 1.00 C ATOM 125 SG CYS A 8 -9.209 -4.631 -2.776 1.00 1.00 S ATOM 0 H CYS A 8 -8.058 -7.741 -4.014 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.207 -7.118 -2.294 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -9.010 -6.003 -4.749 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.681 -5.577 -4.436 1.00 1.00 H new ATOM 0 HG CYS A 8 -9.099 -3.490 -3.389 1.00 1.00 H new ATOM 130 N GLN A 9 -10.915 -8.616 -5.142 1.00 1.00 N ATOM 131 CA GLN A 9 -11.948 -9.335 -5.870 1.00 1.00 C ATOM 132 C GLN A 9 -12.361 -10.589 -5.100 1.00 1.00 C ATOM 133 O GLN A 9 -13.527 -10.751 -4.748 1.00 1.00 O ATOM 134 CB GLN A 9 -11.480 -9.687 -7.283 1.00 1.00 C ATOM 135 CG GLN A 9 -11.967 -11.078 -7.690 1.00 1.00 C ATOM 136 CD GLN A 9 -11.954 -11.241 -9.212 1.00 1.00 C ATOM 137 OE1 GLN A 9 -12.975 -11.433 -9.849 1.00 1.00 O ATOM 138 NE2 GLN A 9 -10.743 -11.154 -9.754 1.00 1.00 N ATOM 0 H GLN A 9 -9.996 -8.626 -5.585 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.819 -8.686 -5.964 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -11.854 -8.946 -7.989 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.392 -9.651 -7.329 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.332 -11.837 -7.234 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -12.977 -11.239 -7.312 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.929 -10.992 -9.161 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.628 -11.250 -10.763 1.00 1.00 H new ATOM 147 N LEU A 10 -11.381 -11.449 -4.861 1.00 1.00 N ATOM 148 CA LEU A 10 -11.628 -12.685 -4.138 1.00 1.00 C ATOM 149 C LEU A 10 -12.320 -12.366 -2.811 1.00 1.00 C ATOM 150 O LEU A 10 -13.112 -13.165 -2.313 1.00 1.00 O ATOM 151 CB LEU A 10 -10.333 -13.484 -3.982 1.00 1.00 C ATOM 152 CG LEU A 10 -9.546 -13.236 -2.693 1.00 1.00 C ATOM 153 CD1 LEU A 10 -10.302 -13.776 -1.477 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.134 -13.818 -2.793 1.00 1.00 C ATOM 0 H LEU A 10 -10.414 -11.314 -5.156 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.304 -13.328 -4.703 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -10.575 -14.545 -4.039 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -9.685 -13.259 -4.829 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.443 -12.159 -2.557 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -9.721 -13.587 -0.574 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -11.268 -13.277 -1.398 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -10.456 -14.849 -1.591 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.596 -13.628 -1.864 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.195 -14.893 -2.964 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -7.605 -13.348 -3.622 1.00 1.00 H new ATOM 166 N SER A 11 -11.995 -11.199 -2.278 1.00 1.00 N ATOM 167 CA SER A 11 -12.574 -10.765 -1.017 1.00 1.00 C ATOM 168 C SER A 11 -14.079 -10.545 -1.182 1.00 1.00 C ATOM 169 O SER A 11 -14.881 -11.175 -0.495 1.00 1.00 O ATOM 170 CB SER A 11 -11.903 -9.486 -0.514 1.00 1.00 C ATOM 171 OG SER A 11 -12.451 -9.047 0.723 1.00 1.00 O ATOM 0 H SER A 11 -11.338 -10.540 -2.695 1.00 1.00 H new ATOM 0 HA SER A 11 -12.406 -11.546 -0.276 1.00 1.00 H new ATOM 0 HB2 SER A 11 -10.834 -9.660 -0.395 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.017 -8.700 -1.260 1.00 1.00 H new ATOM 0 HG SER A 11 -11.995 -8.229 1.011 1.00 1.00 H new ATOM 177 N CYS A 12 -14.416 -9.647 -2.096 1.00 1.00 N ATOM 178 CA CYS A 12 -15.812 -9.336 -2.359 1.00 1.00 C ATOM 179 C CYS A 12 -16.547 -10.643 -2.667 1.00 1.00 C ATOM 180 O CYS A 12 -17.655 -10.865 -2.182 1.00 1.00 O ATOM 181 CB CYS A 12 -15.960 -8.319 -3.492 1.00 1.00 C ATOM 182 SG CYS A 12 -15.651 -6.581 -3.009 1.00 1.00 S ATOM 0 H CYS A 12 -13.748 -9.125 -2.663 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.255 -8.870 -1.479 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.271 -8.586 -4.294 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.968 -8.394 -3.899 1.00 1.00 H new ATOM 187 N ARG A 13 -15.898 -11.474 -3.469 1.00 1.00 N ATOM 188 CA ARG A 13 -16.475 -12.753 -3.846 1.00 1.00 C ATOM 189 C ARG A 13 -17.142 -13.411 -2.637 1.00 1.00 C ATOM 190 O ARG A 13 -18.094 -14.176 -2.788 1.00 1.00 O ATOM 191 CB ARG A 13 -15.408 -13.696 -4.407 1.00 1.00 C ATOM 192 CG ARG A 13 -15.988 -14.589 -5.505 1.00 1.00 C ATOM 193 CD ARG A 13 -16.742 -15.777 -4.903 1.00 1.00 C ATOM 194 NE ARG A 13 -16.551 -16.978 -5.750 1.00 1.00 N ATOM 195 CZ ARG A 13 -15.526 -17.847 -5.609 1.00 1.00 C ATOM 196 NH1 ARG A 13 -14.592 -17.657 -4.653 1.00 1.00 N ATOM 197 NH2 ARG A 13 -15.456 -18.886 -6.418 1.00 1.00 N ATOM 0 H ARG A 13 -14.978 -11.287 -3.868 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.220 -12.565 -4.619 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.578 -13.114 -4.807 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -15.006 -14.315 -3.605 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.661 -14.007 -6.134 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -15.185 -14.951 -6.147 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -16.382 -15.973 -3.893 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -17.804 -15.543 -4.824 1.00 1.00 H new ATOM 0 HE ARG A 13 -17.235 -17.160 -6.484 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -14.657 -16.852 -4.030 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -13.822 -18.318 -4.554 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -16.168 -19.023 -7.135 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -14.689 -19.553 -6.327 1.00 1.00 H new ATOM 210 N SER A 14 -16.617 -13.090 -1.464 1.00 1.00 N ATOM 211 CA SER A 14 -17.150 -13.641 -0.230 1.00 1.00 C ATOM 212 C SER A 14 -18.648 -13.350 -0.130 1.00 1.00 C ATOM 213 O SER A 14 -19.426 -14.211 0.274 1.00 1.00 O ATOM 214 CB SER A 14 -16.416 -13.075 0.984 1.00 1.00 C ATOM 215 OG SER A 14 -16.958 -11.824 1.399 1.00 1.00 O ATOM 0 H SER A 14 -15.828 -12.455 -1.342 1.00 1.00 H new ATOM 0 HA SER A 14 -16.998 -14.720 -0.242 1.00 1.00 H new ATOM 0 HB2 SER A 14 -16.474 -13.787 1.808 1.00 1.00 H new ATOM 0 HB3 SER A 14 -15.360 -12.951 0.744 1.00 1.00 H new ATOM 0 HG SER A 14 -16.489 -11.096 0.941 1.00 1.00 H new ATOM 221 N LEU A 15 -19.007 -12.131 -0.508 1.00 1.00 N ATOM 222 CA LEU A 15 -20.399 -11.715 -0.467 1.00 1.00 C ATOM 223 C LEU A 15 -21.137 -12.297 -1.674 1.00 1.00 C ATOM 224 O LEU A 15 -22.364 -12.394 -1.669 1.00 1.00 O ATOM 225 CB LEU A 15 -20.499 -10.193 -0.360 1.00 1.00 C ATOM 226 CG LEU A 15 -20.970 -9.644 0.984 1.00 1.00 C ATOM 227 CD1 LEU A 15 -19.785 -9.152 1.819 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.029 -8.557 0.795 1.00 1.00 C ATOM 0 H LEU A 15 -18.358 -11.419 -0.844 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.888 -12.107 0.425 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.519 -9.769 -0.580 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.181 -9.839 -1.133 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.441 -10.456 1.538 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -20.147 -8.766 2.772 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -19.099 -9.979 2.000 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -19.264 -8.360 1.281 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -22.346 -8.184 1.769 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -21.609 -7.737 0.212 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -22.888 -8.973 0.269 1.00 1.00 H new ATOM 240 N GLY A 16 -20.359 -12.671 -2.680 1.00 1.00 N ATOM 241 CA GLY A 16 -20.924 -13.242 -3.891 1.00 1.00 C ATOM 242 C GLY A 16 -20.568 -12.393 -5.114 1.00 1.00 C ATOM 243 O GLY A 16 -20.375 -12.924 -6.206 1.00 1.00 O ATOM 0 H GLY A 16 -19.342 -12.590 -2.681 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.551 -14.257 -4.027 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -22.008 -13.311 -3.794 1.00 1.00 H new ATOM 247 N LEU A 17 -20.491 -11.090 -4.888 1.00 1.00 N ATOM 248 CA LEU A 17 -20.163 -10.163 -5.957 1.00 1.00 C ATOM 249 C LEU A 17 -18.642 -10.067 -6.093 1.00 1.00 C ATOM 250 O LEU A 17 -17.907 -10.530 -5.221 1.00 1.00 O ATOM 251 CB LEU A 17 -20.846 -8.813 -5.728 1.00 1.00 C ATOM 252 CG LEU A 17 -20.057 -7.793 -4.907 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.850 -6.496 -4.736 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.628 -8.385 -3.562 1.00 1.00 C ATOM 0 H LEU A 17 -20.650 -10.654 -3.980 1.00 1.00 H new ATOM 0 HA LEU A 17 -20.548 -10.529 -6.909 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.070 -8.372 -6.699 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.800 -8.990 -5.231 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.147 -7.544 -5.454 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.266 -5.787 -4.148 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.062 -6.067 -5.715 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.788 -6.708 -4.222 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.069 -7.639 -2.998 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.512 -8.680 -2.996 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -18.998 -9.258 -3.733 1.00 1.00 H new ATOM 266 N LEU A 18 -18.214 -9.463 -7.191 1.00 1.00 N ATOM 267 CA LEU A 18 -16.794 -9.300 -7.451 1.00 1.00 C ATOM 268 C LEU A 18 -16.274 -8.085 -6.679 1.00 1.00 C ATOM 269 O LEU A 18 -17.059 -7.305 -6.144 1.00 1.00 O ATOM 270 CB LEU A 18 -16.530 -9.230 -8.956 1.00 1.00 C ATOM 271 CG LEU A 18 -16.666 -7.848 -9.598 1.00 1.00 C ATOM 272 CD1 LEU A 18 -15.317 -7.351 -10.123 1.00 1.00 C ATOM 273 CD2 LEU A 18 -17.738 -7.852 -10.689 1.00 1.00 C ATOM 0 H LEU A 18 -18.826 -9.080 -7.912 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.239 -10.167 -7.093 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -15.522 -9.599 -9.145 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -17.218 -9.911 -9.457 1.00 1.00 H new ATOM 0 HG LEU A 18 -16.991 -7.147 -8.830 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -15.442 -6.367 -10.574 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -14.608 -7.284 -9.298 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -14.939 -8.048 -10.871 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -17.814 -6.857 -11.128 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -17.467 -8.571 -11.462 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -18.698 -8.131 -10.255 1.00 1.00 H new ATOM 285 N GLY A 19 -14.956 -7.965 -6.647 1.00 1.00 N ATOM 286 CA GLY A 19 -14.323 -6.860 -5.948 1.00 1.00 C ATOM 287 C GLY A 19 -13.090 -6.365 -6.707 1.00 1.00 C ATOM 288 O GLY A 19 -11.962 -6.715 -6.362 1.00 1.00 O ATOM 0 H GLY A 19 -14.309 -8.614 -7.094 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.035 -6.043 -5.832 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.035 -7.177 -4.946 1.00 1.00 H new ATOM 292 N LYS A 20 -13.345 -5.560 -7.728 1.00 1.00 N ATOM 293 CA LYS A 20 -12.270 -5.016 -8.540 1.00 1.00 C ATOM 294 C LYS A 20 -11.455 -4.029 -7.701 1.00 1.00 C ATOM 295 O LYS A 20 -11.895 -3.599 -6.635 1.00 1.00 O ATOM 296 CB LYS A 20 -12.828 -4.410 -9.829 1.00 1.00 C ATOM 297 CG LYS A 20 -12.700 -5.395 -10.996 1.00 1.00 C ATOM 298 CD LYS A 20 -11.235 -5.742 -11.265 1.00 1.00 C ATOM 299 CE LYS A 20 -10.965 -5.857 -12.766 1.00 1.00 C ATOM 300 NZ LYS A 20 -9.639 -5.293 -13.100 1.00 1.00 N ATOM 0 H LYS A 20 -14.281 -5.271 -8.012 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.590 -5.808 -8.854 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.875 -4.143 -9.686 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.293 -3.490 -10.064 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.257 -6.305 -10.771 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -13.145 -4.962 -11.892 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.591 -4.975 -10.834 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.984 -6.682 -10.774 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.009 -6.903 -13.070 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -11.741 -5.331 -13.322 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -9.473 -5.380 -14.123 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.610 -4.290 -12.828 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -8.901 -5.813 -12.584 1.00 1.00 H new ATOM 313 N CYS A 21 -10.278 -3.698 -8.214 1.00 1.00 N ATOM 314 CA CYS A 21 -9.396 -2.771 -7.525 1.00 1.00 C ATOM 315 C CYS A 21 -8.954 -1.699 -8.523 1.00 1.00 C ATOM 316 O CYS A 21 -8.066 -1.933 -9.341 1.00 1.00 O ATOM 317 CB CYS A 21 -8.202 -3.489 -6.894 1.00 1.00 C ATOM 318 SG CYS A 21 -7.052 -2.402 -5.975 1.00 1.00 S ATOM 0 H CYS A 21 -9.915 -4.055 -9.098 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.931 -2.301 -6.700 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.574 -4.257 -6.216 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.646 -4.000 -7.680 1.00 1.00 H new ATOM 323 N ILE A 22 -9.597 -0.541 -8.421 1.00 1.00 N ATOM 324 CA ILE A 22 -9.280 0.563 -9.305 1.00 1.00 C ATOM 325 C ILE A 22 -8.321 1.521 -8.592 1.00 1.00 C ATOM 326 O ILE A 22 -8.647 2.061 -7.538 1.00 1.00 O ATOM 327 CB ILE A 22 -10.563 1.235 -9.800 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.090 0.549 -11.061 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.350 2.736 -10.011 1.00 1.00 C ATOM 330 CD1 ILE A 22 -11.376 -0.927 -10.800 1.00 1.00 C ATOM 0 H ILE A 22 -10.332 -0.348 -7.741 1.00 1.00 H new ATOM 0 HA ILE A 22 -8.769 0.203 -10.198 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.326 1.123 -9.030 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.000 1.046 -11.397 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.360 0.645 -11.864 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.277 3.189 -10.363 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.055 3.198 -9.069 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -9.566 2.892 -10.752 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -11.750 -1.392 -11.712 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -10.458 -1.426 -10.488 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -12.125 -1.019 -10.013 1.00 1.00 H new ATOM 342 N GLY A 23 -7.158 1.699 -9.198 1.00 1.00 N ATOM 343 CA GLY A 23 -6.147 2.580 -8.637 1.00 1.00 C ATOM 344 C GLY A 23 -5.604 2.021 -7.321 1.00 1.00 C ATOM 345 O GLY A 23 -4.588 1.326 -7.310 1.00 1.00 O ATOM 0 H GLY A 23 -6.892 1.248 -10.073 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.331 2.703 -9.349 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.574 3.569 -8.468 1.00 1.00 H new ATOM 349 N VAL A 24 -6.303 2.346 -6.243 1.00 1.00 N ATOM 350 CA VAL A 24 -5.903 1.884 -4.925 1.00 1.00 C ATOM 351 C VAL A 24 -7.146 1.725 -4.046 1.00 1.00 C ATOM 352 O VAL A 24 -7.069 1.860 -2.825 1.00 1.00 O ATOM 353 CB VAL A 24 -4.867 2.838 -4.327 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.532 3.864 -3.410 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.773 2.068 -3.586 1.00 1.00 C ATOM 0 H VAL A 24 -7.144 2.924 -6.256 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.424 0.907 -4.992 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.397 3.378 -5.149 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.773 4.530 -2.998 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.255 4.447 -3.980 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.042 3.348 -2.597 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.051 2.771 -3.171 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.220 1.488 -2.778 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.268 1.396 -4.279 1.00 1.00 H new ATOM 365 N LYS A 25 -8.262 1.441 -4.699 1.00 1.00 N ATOM 366 CA LYS A 25 -9.519 1.262 -3.993 1.00 1.00 C ATOM 367 C LYS A 25 -10.264 0.062 -4.584 1.00 1.00 C ATOM 368 O LYS A 25 -10.393 -0.051 -5.801 1.00 1.00 O ATOM 369 CB LYS A 25 -10.331 2.559 -4.008 1.00 1.00 C ATOM 370 CG LYS A 25 -9.855 3.515 -2.913 1.00 1.00 C ATOM 371 CD LYS A 25 -10.911 3.657 -1.814 1.00 1.00 C ATOM 372 CE LYS A 25 -12.126 4.438 -2.319 1.00 1.00 C ATOM 373 NZ LYS A 25 -13.063 4.714 -1.207 1.00 1.00 N ATOM 0 H LYS A 25 -8.322 1.330 -5.711 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.338 1.039 -2.942 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.237 3.040 -4.982 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.388 2.333 -3.864 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -8.924 3.146 -2.483 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -9.641 4.492 -3.346 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -11.224 2.669 -1.476 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -10.479 4.167 -0.953 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -11.801 5.376 -2.770 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -12.634 3.869 -3.098 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -13.882 5.245 -1.567 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -13.386 3.816 -0.795 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -12.580 5.276 -0.477 1.00 1.00 H new ATOM 386 N CYS A 26 -10.735 -0.794 -3.692 1.00 1.00 N ATOM 387 CA CYS A 26 -11.465 -1.979 -4.108 1.00 1.00 C ATOM 388 C CYS A 26 -12.921 -1.583 -4.361 1.00 1.00 C ATOM 389 O CYS A 26 -13.496 -0.799 -3.607 1.00 1.00 O ATOM 390 CB CYS A 26 -11.351 -3.105 -3.079 1.00 1.00 C ATOM 391 SG CYS A 26 -9.696 -3.283 -2.317 1.00 1.00 S ATOM 0 H CYS A 26 -10.626 -0.692 -2.683 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.031 -2.371 -5.028 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -12.082 -2.932 -2.290 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.617 -4.046 -3.560 1.00 1.00 H new ATOM 0 HG CYS A 26 -9.374 -4.542 -2.268 1.00 1.00 H new ATOM 396 N GLU A 27 -13.476 -2.141 -5.426 1.00 1.00 N ATOM 397 CA GLU A 27 -14.853 -1.859 -5.790 1.00 1.00 C ATOM 398 C GLU A 27 -15.652 -3.158 -5.905 1.00 1.00 C ATOM 399 O GLU A 27 -15.315 -4.029 -6.706 1.00 1.00 O ATOM 400 CB GLU A 27 -14.923 -1.054 -7.090 1.00 1.00 C ATOM 401 CG GLU A 27 -14.333 -1.847 -8.257 1.00 1.00 C ATOM 402 CD GLU A 27 -14.202 -0.970 -9.505 1.00 1.00 C ATOM 403 OE1 GLU A 27 -13.608 0.110 -9.439 1.00 1.00 O ATOM 404 OE2 GLU A 27 -14.745 -1.453 -10.570 1.00 1.00 O ATOM 0 H GLU A 27 -12.995 -2.789 -6.050 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.298 -1.253 -5.001 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -15.960 -0.797 -7.307 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -14.380 -0.116 -6.971 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -13.354 -2.238 -7.978 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -14.968 -2.705 -8.476 1.00 1.00 H new ATOM 412 N CYS A 28 -16.695 -3.248 -5.093 1.00 1.00 N ATOM 413 CA CYS A 28 -17.545 -4.428 -5.095 1.00 1.00 C ATOM 414 C CYS A 28 -18.687 -4.197 -6.086 1.00 1.00 C ATOM 415 O CYS A 28 -19.388 -3.190 -6.006 1.00 1.00 O ATOM 416 CB CYS A 28 -18.062 -4.754 -3.693 1.00 1.00 C ATOM 417 SG CYS A 28 -16.915 -5.737 -2.660 1.00 1.00 S ATOM 0 H CYS A 28 -16.971 -2.524 -4.430 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.965 -5.296 -5.408 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.284 -3.820 -3.177 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -19.002 -5.298 -3.785 1.00 1.00 H new ATOM 422 N VAL A 29 -18.839 -5.146 -6.996 1.00 1.00 N ATOM 423 CA VAL A 29 -19.883 -5.058 -8.002 1.00 1.00 C ATOM 424 C VAL A 29 -20.262 -6.468 -8.462 1.00 1.00 C ATOM 425 O VAL A 29 -19.550 -7.429 -8.178 1.00 1.00 O ATOM 426 CB VAL A 29 -19.429 -4.158 -9.151 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.439 -2.684 -8.732 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.048 -4.573 -9.664 1.00 1.00 C ATOM 0 H VAL A 29 -18.256 -5.981 -7.058 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.779 -4.600 -7.583 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.139 -4.279 -9.969 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.112 -2.066 -9.568 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.449 -2.395 -8.441 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.763 -2.541 -7.889 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.751 -3.916 -10.481 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.322 -4.498 -8.855 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.087 -5.602 -10.022 1.00 1.00 H new ATOM 438 N LYS A 30 -21.384 -6.544 -9.163 1.00 1.00 N ATOM 439 CA LYS A 30 -21.867 -7.820 -9.665 1.00 1.00 C ATOM 440 C LYS A 30 -21.546 -7.931 -11.155 1.00 1.00 C ATOM 441 O LYS A 30 -21.418 -6.921 -11.844 1.00 1.00 O ATOM 442 CB LYS A 30 -23.352 -7.996 -9.340 1.00 1.00 C ATOM 443 CG LYS A 30 -24.020 -8.947 -10.336 1.00 1.00 C ATOM 444 CD LYS A 30 -24.426 -8.209 -11.612 1.00 1.00 C ATOM 445 CE LYS A 30 -25.885 -8.495 -11.972 1.00 1.00 C ATOM 446 NZ LYS A 30 -26.789 -7.966 -10.927 1.00 1.00 N ATOM 0 H LYS A 30 -21.972 -5.744 -9.395 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.356 -8.644 -9.167 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.463 -8.386 -8.328 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.851 -7.027 -9.365 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.336 -9.759 -10.583 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -24.900 -9.399 -9.878 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -24.285 -7.137 -11.476 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.779 -8.514 -12.434 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -26.125 -8.040 -12.933 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -26.035 -9.569 -12.082 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -27.714 -7.744 -11.348 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -26.910 -8.679 -10.180 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -26.379 -7.102 -10.518 1.00 1.00 H new