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 3 CYS SG : rot -8:sc= -27.8! USER MOD Set 1.2: A 21 CYS SG : rot 134:sc= -20.3! USER MOD Single : A 4 ASN : amide:sc= -0.0186 X(o=-0.019,f=0) USER MOD Single : A 9 GLN : amide:sc= -4.48! C(o=-4.5!,f=-10!) USER MOD Single : A 11 SER OG : rot -99:sc= 0.312 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= -0.841 (180deg=-1.69!) 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 -3.026 -1.897 -3.673 1.00 1.00 N ATOM 32 CA CYS A 3 -4.012 -2.841 -3.178 1.00 1.00 C ATOM 33 C CYS A 3 -4.084 -4.019 -4.151 1.00 1.00 C ATOM 34 O CYS A 3 -4.092 -3.827 -5.366 1.00 1.00 O ATOM 35 CB CYS A 3 -5.379 -2.181 -2.981 1.00 1.00 C ATOM 36 SG CYS A 3 -6.455 -2.188 -4.462 1.00 1.00 S ATOM 0 HA CYS A 3 -3.709 -3.202 -2.195 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.899 -2.690 -2.169 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.226 -1.149 -2.665 1.00 1.00 H new ATOM 0 HG CYS A 3 -5.779 -2.613 -5.488 1.00 1.00 H new ATOM 41 N ASN A 4 -4.132 -5.214 -3.580 1.00 1.00 N ATOM 42 CA ASN A 4 -4.201 -6.424 -4.383 1.00 1.00 C ATOM 43 C ASN A 4 -5.584 -6.523 -5.030 1.00 1.00 C ATOM 44 O ASN A 4 -6.594 -6.596 -4.333 1.00 1.00 O ATOM 45 CB ASN A 4 -3.992 -7.670 -3.519 1.00 1.00 C ATOM 46 CG ASN A 4 -2.508 -8.041 -3.442 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.687 -7.307 -2.915 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.213 -9.213 -3.992 1.00 1.00 N ATOM 0 H ASN A 4 -4.124 -5.370 -2.572 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.417 -6.373 -5.139 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.378 -7.490 -2.516 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.558 -8.504 -3.934 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.250 -9.549 -3.990 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.949 -9.777 -4.416 1.00 1.00 H new ATOM 55 N LEU A 5 -5.584 -6.523 -6.355 1.00 1.00 N ATOM 56 CA LEU A 5 -6.826 -6.613 -7.101 1.00 1.00 C ATOM 57 C LEU A 5 -7.460 -7.986 -6.868 1.00 1.00 C ATOM 58 O LEU A 5 -8.544 -8.082 -6.291 1.00 1.00 O ATOM 59 CB LEU A 5 -6.587 -6.294 -8.579 1.00 1.00 C ATOM 60 CG LEU A 5 -7.676 -6.752 -9.550 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.762 -5.819 -10.758 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.459 -8.210 -9.968 1.00 1.00 C ATOM 0 H LEU A 5 -4.744 -6.462 -6.930 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.537 -5.867 -6.745 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.467 -5.216 -8.682 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.644 -6.750 -8.881 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.635 -6.702 -9.035 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.544 -6.168 -11.432 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -7.997 -4.809 -10.422 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -6.807 -5.814 -11.283 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.247 -8.512 -10.659 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.490 -8.308 -10.458 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.486 -8.849 -9.086 1.00 1.00 H new ATOM 74 N ARG A 6 -6.760 -9.014 -7.324 1.00 1.00 N ATOM 75 CA ARG A 6 -7.241 -10.375 -7.170 1.00 1.00 C ATOM 76 C ARG A 6 -7.698 -10.618 -5.729 1.00 1.00 C ATOM 77 O ARG A 6 -8.692 -11.304 -5.497 1.00 1.00 O ATOM 78 CB ARG A 6 -6.153 -11.388 -7.530 1.00 1.00 C ATOM 79 CG ARG A 6 -4.860 -11.100 -6.763 1.00 1.00 C ATOM 80 CD ARG A 6 -3.632 -11.393 -7.627 1.00 1.00 C ATOM 81 NE ARG A 6 -3.428 -12.855 -7.737 1.00 1.00 N ATOM 82 CZ ARG A 6 -2.328 -13.428 -8.270 1.00 1.00 C ATOM 83 NH1 ARG A 6 -1.321 -12.664 -8.746 1.00 1.00 N ATOM 84 NH2 ARG A 6 -2.250 -14.743 -8.316 1.00 1.00 N ATOM 0 H ARG A 6 -5.862 -8.931 -7.801 1.00 1.00 H new ATOM 0 HA ARG A 6 -8.083 -10.507 -7.849 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -6.499 -12.396 -7.301 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.959 -11.354 -8.602 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -4.846 -10.057 -6.446 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -4.826 -11.708 -5.859 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -3.763 -10.960 -8.619 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -2.749 -10.926 -7.190 1.00 1.00 H new ATOM 0 HE ARG A 6 -4.165 -13.468 -7.388 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -1.389 -11.647 -8.704 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -0.493 -13.104 -9.147 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -3.014 -15.312 -7.952 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -1.426 -15.191 -8.716 1.00 1.00 H new ATOM 97 N ARG A 7 -6.951 -10.040 -4.801 1.00 1.00 N ATOM 98 CA ARG A 7 -7.265 -10.185 -3.389 1.00 1.00 C ATOM 99 C ARG A 7 -8.563 -9.446 -3.058 1.00 1.00 C ATOM 100 O ARG A 7 -9.426 -9.983 -2.362 1.00 1.00 O ATOM 101 CB ARG A 7 -6.136 -9.637 -2.514 1.00 1.00 C ATOM 102 CG ARG A 7 -6.371 -9.976 -1.041 1.00 1.00 C ATOM 103 CD ARG A 7 -6.977 -8.785 -0.294 1.00 1.00 C ATOM 104 NE ARG A 7 -7.243 -9.152 1.110 1.00 1.00 N ATOM 105 CZ ARG A 7 -6.339 -9.030 2.107 1.00 1.00 C ATOM 106 NH1 ARG A 7 -5.104 -8.549 1.857 1.00 1.00 N ATOM 107 NH2 ARG A 7 -6.685 -9.387 3.330 1.00 1.00 N ATOM 0 H ARG A 7 -6.129 -9.470 -4.999 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.384 -11.249 -3.182 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.183 -10.055 -2.840 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.068 -8.556 -2.636 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -7.037 -10.835 -0.964 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.428 -10.261 -0.575 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -6.295 -7.935 -0.333 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -7.902 -8.474 -0.779 1.00 1.00 H new ATOM 0 HE ARG A 7 -8.165 -9.520 1.342 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.846 -8.274 0.909 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -4.428 -8.460 2.616 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -7.622 -9.748 3.510 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -6.016 -9.302 4.095 1.00 1.00 H new ATOM 120 N CYS A 8 -8.661 -8.228 -3.569 1.00 1.00 N ATOM 121 CA CYS A 8 -9.838 -7.412 -3.335 1.00 1.00 C ATOM 122 C CYS A 8 -11.049 -8.127 -3.939 1.00 1.00 C ATOM 123 O CYS A 8 -12.139 -8.100 -3.372 1.00 1.00 O ATOM 124 CB CYS A 8 -9.670 -6.000 -3.901 1.00 1.00 C ATOM 125 SG CYS A 8 -9.154 -4.740 -2.680 1.00 1.00 S ATOM 0 H CYS A 8 -7.944 -7.787 -4.144 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.988 -7.288 -2.263 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.933 -6.031 -4.704 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.614 -5.688 -4.347 1.00 1.00 H new ATOM 130 N GLN A 9 -10.814 -8.752 -5.085 1.00 1.00 N ATOM 131 CA GLN A 9 -11.871 -9.474 -5.771 1.00 1.00 C ATOM 132 C GLN A 9 -12.378 -10.629 -4.905 1.00 1.00 C ATOM 133 O GLN A 9 -13.535 -10.642 -4.497 1.00 1.00 O ATOM 134 CB GLN A 9 -11.392 -9.981 -7.135 1.00 1.00 C ATOM 135 CG GLN A 9 -11.376 -8.850 -8.165 1.00 1.00 C ATOM 136 CD GLN A 9 -11.045 -9.385 -9.560 1.00 1.00 C ATOM 137 OE1 GLN A 9 -10.005 -9.101 -10.131 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.983 -10.174 -10.075 1.00 1.00 N ATOM 0 H GLN A 9 -9.908 -8.773 -5.554 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.699 -8.787 -5.944 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.392 -10.405 -7.039 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -12.046 -10.782 -7.479 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -12.347 -8.355 -8.182 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.641 -8.099 -7.875 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.831 -10.372 -9.544 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.855 -10.582 -11.001 1.00 1.00 H new ATOM 147 N LEU A 10 -11.480 -11.570 -4.647 1.00 1.00 N ATOM 148 CA LEU A 10 -11.821 -12.726 -3.837 1.00 1.00 C ATOM 149 C LEU A 10 -12.484 -12.258 -2.539 1.00 1.00 C ATOM 150 O LEU A 10 -13.342 -12.945 -1.993 1.00 1.00 O ATOM 151 CB LEU A 10 -10.589 -13.607 -3.615 1.00 1.00 C ATOM 152 CG LEU A 10 -9.338 -12.893 -3.099 1.00 1.00 C ATOM 153 CD1 LEU A 10 -9.336 -12.821 -1.571 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.069 -13.548 -3.644 1.00 1.00 C ATOM 0 H LEU A 10 -10.518 -11.554 -4.985 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.545 -13.354 -4.356 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -10.852 -14.394 -2.908 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.342 -14.096 -4.557 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.355 -11.867 -3.468 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.436 -12.309 -1.232 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -10.215 -12.273 -1.231 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -9.356 -13.830 -1.159 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.195 -13.021 -3.262 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.032 -14.590 -3.326 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -8.074 -13.501 -4.733 1.00 1.00 H new ATOM 166 N SER A 11 -12.057 -11.087 -2.086 1.00 1.00 N ATOM 167 CA SER A 11 -12.598 -10.517 -0.864 1.00 1.00 C ATOM 168 C SER A 11 -14.102 -10.279 -1.017 1.00 1.00 C ATOM 169 O SER A 11 -14.900 -10.818 -0.252 1.00 1.00 O ATOM 170 CB SER A 11 -11.888 -9.210 -0.504 1.00 1.00 C ATOM 171 OG SER A 11 -12.611 -8.068 -0.959 1.00 1.00 O ATOM 0 H SER A 11 -11.344 -10.519 -2.543 1.00 1.00 H new ATOM 0 HA SER A 11 -12.430 -11.226 -0.053 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.761 -9.152 0.577 1.00 1.00 H new ATOM 0 HB3 SER A 11 -10.890 -9.206 -0.943 1.00 1.00 H new ATOM 0 HG SER A 11 -12.218 -7.744 -1.796 1.00 1.00 H new ATOM 177 N CYS A 12 -14.442 -9.473 -2.013 1.00 1.00 N ATOM 178 CA CYS A 12 -15.836 -9.157 -2.276 1.00 1.00 C ATOM 179 C CYS A 12 -16.573 -10.461 -2.594 1.00 1.00 C ATOM 180 O CYS A 12 -17.715 -10.649 -2.179 1.00 1.00 O ATOM 181 CB CYS A 12 -15.981 -8.132 -3.403 1.00 1.00 C ATOM 182 SG CYS A 12 -15.438 -6.438 -2.973 1.00 1.00 S ATOM 0 H CYS A 12 -13.777 -9.030 -2.647 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.279 -8.695 -1.394 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.407 -8.475 -4.264 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -17.026 -8.096 -3.711 1.00 1.00 H new ATOM 187 N ARG A 13 -15.885 -11.329 -3.325 1.00 1.00 N ATOM 188 CA ARG A 13 -16.460 -12.608 -3.700 1.00 1.00 C ATOM 189 C ARG A 13 -17.225 -13.215 -2.521 1.00 1.00 C ATOM 190 O ARG A 13 -18.177 -13.968 -2.719 1.00 1.00 O ATOM 191 CB ARG A 13 -15.374 -13.587 -4.152 1.00 1.00 C ATOM 192 CG ARG A 13 -15.974 -14.736 -4.965 1.00 1.00 C ATOM 193 CD ARG A 13 -14.940 -15.328 -5.924 1.00 1.00 C ATOM 194 NE ARG A 13 -15.604 -16.232 -6.890 1.00 1.00 N ATOM 195 CZ ARG A 13 -15.846 -17.542 -6.658 1.00 1.00 C ATOM 196 NH1 ARG A 13 -15.480 -18.109 -5.490 1.00 1.00 N ATOM 197 NH2 ARG A 13 -16.447 -18.255 -7.593 1.00 1.00 N ATOM 0 H ARG A 13 -14.937 -11.170 -3.666 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.145 -12.433 -4.529 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.632 -13.061 -4.753 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.854 -13.986 -3.281 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.337 -15.512 -4.291 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.834 -14.376 -5.529 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -14.426 -14.528 -6.456 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.183 -15.875 -5.363 1.00 1.00 H new ATOM 0 HE ARG A 13 -15.897 -15.843 -7.786 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.017 -17.549 -4.774 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -15.666 -19.098 -5.323 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -16.720 -17.816 -8.472 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -16.638 -19.245 -7.436 1.00 1.00 H new ATOM 210 N SER A 14 -16.781 -12.863 -1.325 1.00 1.00 N ATOM 211 CA SER A 14 -17.411 -13.362 -0.115 1.00 1.00 C ATOM 212 C SER A 14 -18.910 -13.059 -0.144 1.00 1.00 C ATOM 213 O SER A 14 -19.726 -13.898 0.231 1.00 1.00 O ATOM 214 CB SER A 14 -16.769 -12.752 1.130 1.00 1.00 C ATOM 215 OG SER A 14 -16.855 -13.625 2.253 1.00 1.00 O ATOM 0 H SER A 14 -15.991 -12.237 -1.167 1.00 1.00 H new ATOM 0 HA SER A 14 -17.266 -14.442 -0.072 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.723 -12.526 0.925 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.259 -11.807 1.366 1.00 1.00 H new ATOM 0 HG SER A 14 -16.433 -13.202 3.029 1.00 1.00 H new ATOM 221 N LEU A 15 -19.230 -11.854 -0.593 1.00 1.00 N ATOM 222 CA LEU A 15 -20.616 -11.428 -0.675 1.00 1.00 C ATOM 223 C LEU A 15 -21.274 -12.078 -1.894 1.00 1.00 C ATOM 224 O LEU A 15 -22.496 -12.185 -1.962 1.00 1.00 O ATOM 225 CB LEU A 15 -20.710 -9.901 -0.668 1.00 1.00 C ATOM 226 CG LEU A 15 -21.347 -9.274 0.570 1.00 1.00 C ATOM 227 CD1 LEU A 15 -22.796 -9.737 0.736 1.00 1.00 C ATOM 228 CD2 LEU A 15 -20.509 -9.557 1.817 1.00 1.00 C ATOM 0 H LEU A 15 -18.552 -11.159 -0.904 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.169 -11.762 0.203 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.705 -9.495 -0.780 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.280 -9.588 -1.543 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.369 -8.193 0.434 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -23.226 -9.276 1.625 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.374 -9.444 -0.140 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.822 -10.822 0.842 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -20.983 -9.100 2.686 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.435 -10.634 1.969 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -19.511 -9.139 1.687 1.00 1.00 H new ATOM 240 N GLY A 16 -20.431 -12.494 -2.829 1.00 1.00 N ATOM 241 CA GLY A 16 -20.915 -13.133 -4.043 1.00 1.00 C ATOM 242 C GLY A 16 -20.487 -12.345 -5.282 1.00 1.00 C ATOM 243 O GLY A 16 -20.200 -12.931 -6.325 1.00 1.00 O ATOM 0 H GLY A 16 -19.417 -12.401 -2.771 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.528 -14.150 -4.102 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -22.002 -13.207 -4.011 1.00 1.00 H new ATOM 247 N LEU A 17 -20.457 -11.029 -5.129 1.00 1.00 N ATOM 248 CA LEU A 17 -20.069 -10.156 -6.223 1.00 1.00 C ATOM 249 C LEU A 17 -18.542 -10.066 -6.280 1.00 1.00 C ATOM 250 O LEU A 17 -17.858 -10.490 -5.352 1.00 1.00 O ATOM 251 CB LEU A 17 -20.760 -8.797 -6.095 1.00 1.00 C ATOM 252 CG LEU A 17 -20.021 -7.743 -5.270 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.822 -6.441 -5.200 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.674 -8.278 -3.879 1.00 1.00 C ATOM 0 H LEU A 17 -20.695 -10.546 -4.263 1.00 1.00 H new ATOM 0 HA LEU A 17 -20.401 -10.568 -7.176 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -20.921 -8.398 -7.097 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.744 -8.952 -5.652 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.080 -7.516 -5.771 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.274 -5.708 -4.608 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.974 -6.053 -6.207 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.789 -6.633 -4.735 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.149 -7.508 -3.314 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.590 -8.552 -3.355 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.035 -9.156 -3.976 1.00 1.00 H new ATOM 266 N LEU A 18 -18.055 -9.513 -7.380 1.00 1.00 N ATOM 267 CA LEU A 18 -16.624 -9.361 -7.571 1.00 1.00 C ATOM 268 C LEU A 18 -16.127 -8.169 -6.749 1.00 1.00 C ATOM 269 O LEU A 18 -16.926 -7.415 -6.197 1.00 1.00 O ATOM 270 CB LEU A 18 -16.289 -9.262 -9.061 1.00 1.00 C ATOM 271 CG LEU A 18 -16.412 -7.873 -9.687 1.00 1.00 C ATOM 272 CD1 LEU A 18 -15.045 -7.340 -10.117 1.00 1.00 C ATOM 273 CD2 LEU A 18 -17.416 -7.880 -10.844 1.00 1.00 C ATOM 0 H LEU A 18 -18.627 -9.164 -8.149 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.096 -10.242 -7.207 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -15.268 -9.615 -9.207 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -16.943 -9.943 -9.606 1.00 1.00 H new ATOM 0 HG LEU A 18 -16.798 -7.191 -8.929 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -15.163 -6.351 -10.559 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -14.391 -7.274 -9.248 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -14.606 -8.015 -10.851 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -17.485 -6.880 -11.272 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -17.083 -8.580 -11.610 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -18.395 -8.185 -10.474 1.00 1.00 H new ATOM 285 N GLY A 19 -14.809 -8.036 -6.696 1.00 1.00 N ATOM 286 CA GLY A 19 -14.198 -6.950 -5.951 1.00 1.00 C ATOM 287 C GLY A 19 -12.925 -6.458 -6.644 1.00 1.00 C ATOM 288 O GLY A 19 -11.816 -6.785 -6.220 1.00 1.00 O ATOM 0 H GLY A 19 -14.149 -8.662 -7.157 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -14.906 -6.127 -5.855 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -13.960 -7.285 -4.941 1.00 1.00 H new ATOM 292 N LYS A 20 -13.126 -5.682 -7.700 1.00 1.00 N ATOM 293 CA LYS A 20 -12.007 -5.143 -8.457 1.00 1.00 C ATOM 294 C LYS A 20 -11.270 -4.112 -7.600 1.00 1.00 C ATOM 295 O LYS A 20 -11.794 -3.650 -6.589 1.00 1.00 O ATOM 296 CB LYS A 20 -12.487 -4.598 -9.804 1.00 1.00 C ATOM 297 CG LYS A 20 -12.304 -5.638 -10.912 1.00 1.00 C ATOM 298 CD LYS A 20 -10.825 -5.970 -11.113 1.00 1.00 C ATOM 299 CE LYS A 20 -10.368 -5.604 -12.528 1.00 1.00 C ATOM 300 NZ LYS A 20 -9.825 -6.792 -13.221 1.00 1.00 N ATOM 0 H LYS A 20 -14.046 -5.414 -8.049 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.290 -5.929 -8.696 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.538 -4.317 -9.733 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -11.932 -3.694 -10.053 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -12.853 -6.545 -10.659 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -12.725 -5.260 -11.844 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.224 -5.429 -10.382 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.660 -7.033 -10.937 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.207 -5.198 -13.093 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -9.608 -4.824 -12.481 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -9.061 -6.500 -13.864 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.450 -7.462 -12.519 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -10.581 -7.251 -13.768 1.00 1.00 H new ATOM 313 N CYS A 21 -10.065 -3.779 -8.041 1.00 1.00 N ATOM 314 CA CYS A 21 -9.250 -2.810 -7.329 1.00 1.00 C ATOM 315 C CYS A 21 -8.775 -1.754 -8.330 1.00 1.00 C ATOM 316 O CYS A 21 -7.817 -1.977 -9.066 1.00 1.00 O ATOM 317 CB CYS A 21 -8.078 -3.477 -6.606 1.00 1.00 C ATOM 318 SG CYS A 21 -7.057 -2.348 -5.591 1.00 1.00 S ATOM 0 H CYS A 21 -9.634 -4.163 -8.882 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.846 -2.332 -6.552 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.468 -4.267 -5.964 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.438 -3.955 -7.347 1.00 1.00 H new ATOM 0 HG CYS A 21 -6.835 -2.889 -4.430 1.00 1.00 H new ATOM 323 N ILE A 22 -9.468 -0.624 -8.323 1.00 1.00 N ATOM 324 CA ILE A 22 -9.132 0.462 -9.220 1.00 1.00 C ATOM 325 C ILE A 22 -8.280 1.488 -8.471 1.00 1.00 C ATOM 326 O ILE A 22 -8.710 2.035 -7.455 1.00 1.00 O ATOM 327 CB ILE A 22 -10.395 1.053 -9.848 1.00 1.00 C ATOM 328 CG1 ILE A 22 -10.707 0.385 -11.187 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.286 2.574 -9.976 1.00 1.00 C ATOM 330 CD1 ILE A 22 -10.806 -1.131 -11.033 1.00 1.00 C ATOM 0 H ILE A 22 -10.261 -0.440 -7.708 1.00 1.00 H new ATOM 0 HA ILE A 22 -8.534 0.095 -10.054 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.234 0.847 -9.183 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.644 0.776 -11.583 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -9.929 0.631 -11.910 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.198 2.968 -10.426 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.150 3.013 -8.988 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -9.433 2.826 -10.606 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -11.029 -1.581 -12.000 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -9.859 -1.521 -10.660 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -11.601 -1.374 -10.328 1.00 1.00 H new ATOM 342 N GLY A 23 -7.087 1.722 -8.999 1.00 1.00 N ATOM 343 CA GLY A 23 -6.172 2.673 -8.391 1.00 1.00 C ATOM 344 C GLY A 23 -5.661 2.160 -7.045 1.00 1.00 C ATOM 345 O GLY A 23 -4.600 1.544 -6.973 1.00 1.00 O ATOM 0 H GLY A 23 -6.733 1.269 -9.842 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.330 2.851 -9.060 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.676 3.629 -8.252 1.00 1.00 H new ATOM 349 N VAL A 24 -6.441 2.432 -6.010 1.00 1.00 N ATOM 350 CA VAL A 24 -6.081 2.006 -4.668 1.00 1.00 C ATOM 351 C VAL A 24 -7.354 1.774 -3.852 1.00 1.00 C ATOM 352 O VAL A 24 -7.338 1.879 -2.626 1.00 1.00 O ATOM 353 CB VAL A 24 -5.139 3.027 -4.028 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.908 3.989 -3.122 1.00 1.00 C ATOM 355 CG2 VAL A 24 -4.014 2.332 -3.260 1.00 1.00 C ATOM 0 H VAL A 24 -7.322 2.943 -6.073 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.539 1.061 -4.701 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.685 3.611 -4.829 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -5.215 4.705 -2.679 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.655 4.523 -3.709 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.403 3.426 -2.331 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.360 3.082 -2.816 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.441 1.710 -2.473 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.439 1.708 -3.943 1.00 1.00 H new ATOM 365 N LYS A 25 -8.427 1.462 -4.563 1.00 1.00 N ATOM 366 CA LYS A 25 -9.706 1.213 -3.920 1.00 1.00 C ATOM 367 C LYS A 25 -10.333 -0.046 -4.513 1.00 1.00 C ATOM 368 O LYS A 25 -10.314 -0.242 -5.727 1.00 1.00 O ATOM 369 CB LYS A 25 -10.602 2.449 -4.017 1.00 1.00 C ATOM 370 CG LYS A 25 -11.047 2.691 -5.462 1.00 1.00 C ATOM 371 CD LYS A 25 -12.280 3.596 -5.511 1.00 1.00 C ATOM 372 CE LYS A 25 -13.477 2.861 -6.118 1.00 1.00 C ATOM 373 NZ LYS A 25 -14.665 3.741 -6.149 1.00 1.00 N ATOM 0 H LYS A 25 -8.437 1.376 -5.579 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.567 1.029 -2.855 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -11.477 2.319 -3.380 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -10.065 3.322 -3.647 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.233 3.148 -6.025 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -11.271 1.738 -5.942 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -12.528 3.933 -4.505 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -12.059 4.486 -6.100 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -13.235 2.532 -7.128 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -13.695 1.966 -5.535 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -15.468 3.226 -6.564 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -14.905 4.034 -5.181 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -14.459 4.582 -6.724 1.00 1.00 H new ATOM 386 N CYS A 26 -10.874 -0.870 -3.628 1.00 1.00 N ATOM 387 CA CYS A 26 -11.506 -2.109 -4.049 1.00 1.00 C ATOM 388 C CYS A 26 -12.984 -1.825 -4.326 1.00 1.00 C ATOM 389 O CYS A 26 -13.715 -1.402 -3.432 1.00 1.00 O ATOM 390 CB CYS A 26 -11.322 -3.218 -3.010 1.00 1.00 C ATOM 391 SG CYS A 26 -9.643 -3.332 -2.298 1.00 1.00 S ATOM 0 H CYS A 26 -10.888 -0.704 -2.622 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.031 -2.472 -4.960 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -12.034 -3.060 -2.200 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.571 -4.174 -3.471 1.00 1.00 H new ATOM 396 N GLU A 27 -13.379 -2.070 -5.566 1.00 1.00 N ATOM 397 CA GLU A 27 -14.756 -1.845 -5.973 1.00 1.00 C ATOM 398 C GLU A 27 -15.497 -3.178 -6.095 1.00 1.00 C ATOM 399 O GLU A 27 -15.092 -4.049 -6.864 1.00 1.00 O ATOM 400 CB GLU A 27 -14.820 -1.059 -7.281 1.00 1.00 C ATOM 401 CG GLU A 27 -13.961 -1.721 -8.362 1.00 1.00 C ATOM 402 CD GLU A 27 -14.186 -1.062 -9.724 1.00 1.00 C ATOM 403 OE1 GLU A 27 -13.236 -0.540 -10.326 1.00 1.00 O ATOM 404 OE2 GLU A 27 -15.401 -1.100 -10.155 1.00 1.00 O ATOM 0 H GLU A 27 -12.769 -2.423 -6.304 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.248 -1.247 -5.206 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -15.854 -0.996 -7.621 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -14.477 -0.038 -7.113 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -12.908 -1.649 -8.089 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -14.202 -2.782 -8.424 1.00 1.00 H new ATOM 412 N CYS A 28 -16.567 -3.296 -5.324 1.00 1.00 N ATOM 413 CA CYS A 28 -17.368 -4.509 -5.338 1.00 1.00 C ATOM 414 C CYS A 28 -18.524 -4.310 -6.319 1.00 1.00 C ATOM 415 O CYS A 28 -19.198 -3.279 -6.291 1.00 1.00 O ATOM 416 CB CYS A 28 -17.866 -4.873 -3.937 1.00 1.00 C ATOM 417 SG CYS A 28 -16.544 -5.158 -2.703 1.00 1.00 S ATOM 0 H CYS A 28 -16.898 -2.573 -4.686 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.755 -5.349 -5.665 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.513 -4.073 -3.577 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.479 -5.772 -4.007 1.00 1.00 H new ATOM 422 N VAL A 29 -18.721 -5.309 -7.165 1.00 1.00 N ATOM 423 CA VAL A 29 -19.784 -5.258 -8.152 1.00 1.00 C ATOM 424 C VAL A 29 -20.090 -6.675 -8.642 1.00 1.00 C ATOM 425 O VAL A 29 -19.266 -7.578 -8.498 1.00 1.00 O ATOM 426 CB VAL A 29 -19.400 -4.304 -9.285 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.497 -2.845 -8.830 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.002 -4.621 -9.818 1.00 1.00 C ATOM 0 H VAL A 29 -18.160 -6.161 -7.187 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.698 -4.864 -7.708 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.109 -4.448 -10.100 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.219 -2.188 -9.654 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.519 -2.627 -8.521 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.822 -2.680 -7.990 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.754 -3.929 -10.622 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.274 -4.519 -9.013 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -17.981 -5.642 -10.199 1.00 1.00 H new ATOM 438 N LYS A 30 -21.275 -6.827 -9.213 1.00 1.00 N ATOM 439 CA LYS A 30 -21.699 -8.119 -9.724 1.00 1.00 C ATOM 440 C LYS A 30 -21.100 -8.335 -11.114 1.00 1.00 C ATOM 441 O LYS A 30 -20.586 -7.397 -11.725 1.00 1.00 O ATOM 442 CB LYS A 30 -23.225 -8.236 -9.689 1.00 1.00 C ATOM 443 CG LYS A 30 -23.662 -9.484 -8.920 1.00 1.00 C ATOM 444 CD LYS A 30 -23.445 -9.306 -7.417 1.00 1.00 C ATOM 445 CE LYS A 30 -24.755 -9.486 -6.648 1.00 1.00 C ATOM 446 NZ LYS A 30 -25.100 -10.921 -6.541 1.00 1.00 N ATOM 0 H LYS A 30 -21.955 -6.077 -9.333 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.325 -8.920 -9.086 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.651 -7.348 -9.221 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.614 -8.277 -10.707 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -24.715 -9.687 -9.117 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -23.099 -10.348 -9.272 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -22.710 -10.029 -7.064 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.037 -8.315 -7.220 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -24.661 -9.053 -5.652 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.558 -8.950 -7.154 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -25.992 -11.025 -6.016 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -25.210 -11.324 -7.494 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -24.341 -11.424 -6.038 1.00 1.00 H new