USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 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 27:sc= -28.9! USER MOD Set 1.2: A 26 CYS SG : rot 59:sc= -23.5! USER MOD Single : A 4 ASN : amide:sc= -1.15! C(o=-1.2!,f=-7.2!) USER MOD Single : A 9 GLN : amide:sc= -1.31 K(o=-1.3,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -97:sc= 0.536 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -2.671 -2.221 -4.252 1.00 1.00 N ATOM 32 CA CYS A 3 -3.907 -2.904 -3.909 1.00 1.00 C ATOM 33 C CYS A 3 -3.928 -4.253 -4.632 1.00 1.00 C ATOM 34 O CYS A 3 -3.800 -4.309 -5.855 1.00 1.00 O ATOM 35 CB CYS A 3 -5.136 -2.056 -4.248 1.00 1.00 C ATOM 36 SG CYS A 3 -6.622 -3.012 -4.722 1.00 1.00 S ATOM 0 HA CYS A 3 -3.947 -3.069 -2.832 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.380 -1.435 -3.386 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.880 -1.381 -5.065 1.00 1.00 H new ATOM 41 N ASN A 4 -4.093 -5.307 -3.844 1.00 1.00 N ATOM 42 CA ASN A 4 -4.132 -6.652 -4.395 1.00 1.00 C ATOM 43 C ASN A 4 -5.480 -6.879 -5.079 1.00 1.00 C ATOM 44 O ASN A 4 -6.523 -6.867 -4.426 1.00 1.00 O ATOM 45 CB ASN A 4 -3.978 -7.702 -3.292 1.00 1.00 C ATOM 46 CG ASN A 4 -3.532 -9.045 -3.872 1.00 1.00 C ATOM 47 OD1 ASN A 4 -4.211 -9.657 -4.680 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.355 -9.467 -3.416 1.00 1.00 N ATOM 0 H ASN A 4 -4.201 -5.257 -2.831 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.311 -6.751 -5.105 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -3.249 -7.359 -2.558 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.925 -7.825 -2.767 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.969 -10.353 -3.743 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -1.839 -8.904 -2.740 1.00 1.00 H new ATOM 55 N LEU A 5 -5.419 -7.078 -6.388 1.00 1.00 N ATOM 56 CA LEU A 5 -6.621 -7.307 -7.168 1.00 1.00 C ATOM 57 C LEU A 5 -7.246 -8.644 -6.756 1.00 1.00 C ATOM 58 O LEU A 5 -8.367 -8.680 -6.253 1.00 1.00 O ATOM 59 CB LEU A 5 -6.318 -7.207 -8.665 1.00 1.00 C ATOM 60 CG LEU A 5 -7.532 -7.116 -9.590 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.683 -7.980 -9.073 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.956 -5.660 -9.797 1.00 1.00 C ATOM 0 H LEU A 5 -4.553 -7.085 -6.928 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.359 -6.532 -6.963 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -5.693 -6.330 -8.831 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.729 -8.077 -8.955 1.00 1.00 H new ATOM 0 HG LEU A 5 -7.247 -7.511 -10.565 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.533 -7.896 -9.750 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -8.362 -9.020 -9.020 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -8.975 -7.640 -8.080 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.821 -5.624 -10.459 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -8.215 -5.216 -8.836 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.134 -5.102 -10.244 1.00 1.00 H new ATOM 74 N ARG A 6 -6.491 -9.708 -6.985 1.00 1.00 N ATOM 75 CA ARG A 6 -6.953 -11.042 -6.646 1.00 1.00 C ATOM 76 C ARG A 6 -7.590 -11.043 -5.253 1.00 1.00 C ATOM 77 O ARG A 6 -8.633 -11.658 -5.043 1.00 1.00 O ATOM 78 CB ARG A 6 -5.803 -12.049 -6.674 1.00 1.00 C ATOM 79 CG ARG A 6 -5.741 -12.771 -8.022 1.00 1.00 C ATOM 80 CD ARG A 6 -4.534 -12.306 -8.837 1.00 1.00 C ATOM 81 NE ARG A 6 -4.370 -13.164 -10.032 1.00 1.00 N ATOM 82 CZ ARG A 6 -3.770 -12.765 -11.174 1.00 1.00 C ATOM 83 NH1 ARG A 6 -3.270 -11.516 -11.286 1.00 1.00 N ATOM 84 NH2 ARG A 6 -3.680 -13.615 -12.181 1.00 1.00 N ATOM 0 H ARG A 6 -5.561 -9.673 -7.402 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.694 -11.336 -7.390 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -4.860 -11.535 -6.489 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.932 -12.777 -5.873 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.682 -13.847 -7.860 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.657 -12.583 -8.582 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.668 -11.268 -9.140 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.634 -12.346 -8.224 1.00 1.00 H new ATOM 0 HE ARG A 6 -4.733 -14.116 -9.990 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -3.344 -10.865 -10.504 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.818 -11.223 -12.152 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -4.061 -14.557 -12.089 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.230 -13.330 -13.051 1.00 1.00 H new ATOM 97 N ARG A 7 -6.931 -10.348 -4.337 1.00 1.00 N ATOM 98 CA ARG A 7 -7.419 -10.262 -2.971 1.00 1.00 C ATOM 99 C ARG A 7 -8.683 -9.402 -2.912 1.00 1.00 C ATOM 100 O ARG A 7 -9.742 -9.878 -2.504 1.00 1.00 O ATOM 101 CB ARG A 7 -6.359 -9.660 -2.044 1.00 1.00 C ATOM 102 CG ARG A 7 -6.356 -10.364 -0.686 1.00 1.00 C ATOM 103 CD ARG A 7 -5.530 -9.578 0.331 1.00 1.00 C ATOM 104 NE ARG A 7 -4.122 -10.033 0.305 1.00 1.00 N ATOM 105 CZ ARG A 7 -3.277 -9.938 1.352 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.689 -9.403 2.519 1.00 1.00 N ATOM 107 NH2 ARG A 7 -2.039 -10.379 1.216 1.00 1.00 N ATOM 0 H ARG A 7 -6.064 -9.840 -4.514 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.647 -11.274 -2.636 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.375 -9.747 -2.505 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.553 -8.596 -1.906 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -7.379 -10.472 -0.325 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.948 -11.369 -0.793 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -5.580 -8.513 0.106 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -5.945 -9.713 1.330 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.768 -10.444 -0.559 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.647 -9.066 2.616 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.043 -9.335 3.305 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.736 -10.783 0.330 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.386 -10.315 1.997 1.00 1.00 H new ATOM 120 N CYS A 8 -8.531 -8.152 -3.324 1.00 1.00 N ATOM 121 CA CYS A 8 -9.648 -7.222 -3.323 1.00 1.00 C ATOM 122 C CYS A 8 -10.852 -7.919 -3.960 1.00 1.00 C ATOM 123 O CYS A 8 -11.933 -7.956 -3.374 1.00 1.00 O ATOM 124 CB CYS A 8 -9.297 -5.917 -4.038 1.00 1.00 C ATOM 125 SG CYS A 8 -10.712 -5.080 -4.846 1.00 1.00 S ATOM 0 H CYS A 8 -7.651 -7.761 -3.661 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.893 -6.942 -2.298 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.852 -5.232 -3.316 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.537 -6.125 -4.791 1.00 1.00 H new ATOM 0 HG CYS A 8 -11.813 -5.404 -4.236 1.00 1.00 H new ATOM 130 N GLN A 9 -10.626 -8.448 -5.153 1.00 1.00 N ATOM 131 CA GLN A 9 -11.679 -9.140 -5.877 1.00 1.00 C ATOM 132 C GLN A 9 -12.283 -10.244 -5.009 1.00 1.00 C ATOM 133 O GLN A 9 -13.502 -10.336 -4.874 1.00 1.00 O ATOM 134 CB GLN A 9 -11.153 -9.708 -7.198 1.00 1.00 C ATOM 135 CG GLN A 9 -11.229 -11.235 -7.205 1.00 1.00 C ATOM 136 CD GLN A 9 -10.849 -11.797 -8.577 1.00 1.00 C ATOM 137 OE1 GLN A 9 -11.555 -12.594 -9.169 1.00 1.00 O ATOM 138 NE2 GLN A 9 -9.693 -11.334 -9.049 1.00 1.00 N ATOM 0 H GLN A 9 -9.729 -8.412 -5.637 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.463 -8.421 -6.114 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -11.735 -9.307 -8.028 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.121 -9.391 -7.350 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.561 -11.639 -6.445 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -12.238 -11.554 -6.944 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.149 -10.667 -8.502 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -9.351 -11.647 -9.958 1.00 1.00 H new ATOM 147 N LEU A 10 -11.402 -11.055 -4.437 1.00 1.00 N ATOM 148 CA LEU A 10 -11.834 -12.148 -3.585 1.00 1.00 C ATOM 149 C LEU A 10 -12.534 -11.581 -2.350 1.00 1.00 C ATOM 150 O LEU A 10 -13.351 -12.257 -1.727 1.00 1.00 O ATOM 151 CB LEU A 10 -10.656 -13.069 -3.257 1.00 1.00 C ATOM 152 CG LEU A 10 -10.191 -13.988 -4.388 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.891 -14.702 -4.012 1.00 1.00 C ATOM 154 CD2 LEU A 10 -11.290 -14.975 -4.783 1.00 1.00 C ATOM 0 H LEU A 10 -10.391 -10.975 -4.548 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.561 -12.772 -4.105 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.813 -12.452 -2.947 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.930 -13.687 -2.402 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.983 -13.372 -5.263 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.581 -15.349 -4.832 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -8.113 -13.963 -3.819 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -9.052 -15.303 -3.117 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.931 -15.615 -5.589 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -11.554 -15.589 -3.922 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -12.169 -14.425 -5.120 1.00 1.00 H new ATOM 166 N SER A 11 -12.186 -10.342 -2.030 1.00 1.00 N ATOM 167 CA SER A 11 -12.771 -9.675 -0.877 1.00 1.00 C ATOM 168 C SER A 11 -14.267 -9.452 -1.105 1.00 1.00 C ATOM 169 O SER A 11 -15.090 -9.838 -0.273 1.00 1.00 O ATOM 170 CB SER A 11 -12.071 -8.342 -0.600 1.00 1.00 C ATOM 171 OG SER A 11 -11.577 -8.265 0.731 1.00 1.00 O ATOM 0 H SER A 11 -11.508 -9.783 -2.548 1.00 1.00 H new ATOM 0 HA SER A 11 -12.635 -10.315 -0.005 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.246 -8.214 -1.301 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.769 -7.523 -0.775 1.00 1.00 H new ATOM 0 HG SER A 11 -11.136 -7.400 0.867 1.00 1.00 H new ATOM 177 N CYS A 12 -14.575 -8.832 -2.234 1.00 1.00 N ATOM 178 CA CYS A 12 -15.959 -8.553 -2.582 1.00 1.00 C ATOM 179 C CYS A 12 -16.645 -9.878 -2.923 1.00 1.00 C ATOM 180 O CYS A 12 -17.814 -10.075 -2.601 1.00 1.00 O ATOM 181 CB CYS A 12 -16.062 -7.545 -3.728 1.00 1.00 C ATOM 182 SG CYS A 12 -15.215 -5.951 -3.425 1.00 1.00 S ATOM 0 H CYS A 12 -13.890 -8.515 -2.920 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.464 -8.091 -1.734 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.646 -7.996 -4.629 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -17.116 -7.349 -3.927 1.00 1.00 H new ATOM 187 N ARG A 13 -15.887 -10.750 -3.572 1.00 1.00 N ATOM 188 CA ARG A 13 -16.407 -12.050 -3.961 1.00 1.00 C ATOM 189 C ARG A 13 -16.973 -12.780 -2.743 1.00 1.00 C ATOM 190 O ARG A 13 -17.758 -13.717 -2.887 1.00 1.00 O ATOM 191 CB ARG A 13 -15.314 -12.910 -4.600 1.00 1.00 C ATOM 192 CG ARG A 13 -15.895 -13.809 -5.693 1.00 1.00 C ATOM 193 CD ARG A 13 -15.301 -15.218 -5.617 1.00 1.00 C ATOM 194 NE ARG A 13 -16.354 -16.194 -5.256 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.685 -16.511 -3.985 1.00 1.00 C ATOM 196 NH1 ARG A 13 -16.046 -15.935 -2.946 1.00 1.00 N ATOM 197 NH2 ARG A 13 -17.641 -17.396 -3.776 1.00 1.00 N ATOM 0 H ARG A 13 -14.917 -10.582 -3.838 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.199 -11.886 -4.691 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.542 -12.268 -5.024 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.835 -13.523 -3.836 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.979 -13.861 -5.588 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -15.690 -13.376 -6.672 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -14.858 -15.487 -6.576 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.501 -15.244 -4.878 1.00 1.00 H new ATOM 0 HE ARG A 13 -16.860 -16.655 -6.012 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.306 -15.254 -3.117 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -16.303 -16.181 -1.990 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -18.117 -17.829 -4.567 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -17.904 -17.647 -2.823 1.00 1.00 H new ATOM 210 N SER A 14 -16.555 -12.325 -1.571 1.00 1.00 N ATOM 211 CA SER A 14 -17.012 -12.924 -0.330 1.00 1.00 C ATOM 212 C SER A 14 -18.541 -12.937 -0.286 1.00 1.00 C ATOM 213 O SER A 14 -19.142 -13.862 0.256 1.00 1.00 O ATOM 214 CB SER A 14 -16.452 -12.176 0.879 1.00 1.00 C ATOM 215 OG SER A 14 -17.196 -10.997 1.167 1.00 1.00 O ATOM 0 H SER A 14 -15.904 -11.548 -1.455 1.00 1.00 H new ATOM 0 HA SER A 14 -16.647 -13.950 -0.290 1.00 1.00 H new ATOM 0 HB2 SER A 14 -16.462 -12.833 1.749 1.00 1.00 H new ATOM 0 HB3 SER A 14 -15.411 -11.912 0.692 1.00 1.00 H new ATOM 0 HG SER A 14 -16.747 -10.222 0.770 1.00 1.00 H new ATOM 221 N LEU A 15 -19.126 -11.901 -0.867 1.00 1.00 N ATOM 222 CA LEU A 15 -20.573 -11.781 -0.903 1.00 1.00 C ATOM 223 C LEU A 15 -21.125 -12.637 -2.045 1.00 1.00 C ATOM 224 O LEU A 15 -22.297 -13.009 -2.036 1.00 1.00 O ATOM 225 CB LEU A 15 -20.989 -10.311 -0.981 1.00 1.00 C ATOM 226 CG LEU A 15 -21.551 -9.704 0.303 1.00 1.00 C ATOM 227 CD1 LEU A 15 -22.855 -10.389 0.709 1.00 1.00 C ATOM 228 CD2 LEU A 15 -20.511 -9.738 1.425 1.00 1.00 C ATOM 0 H LEU A 15 -18.624 -11.136 -1.317 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.008 -12.162 0.021 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -20.123 -9.725 -1.287 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.738 -10.207 -1.766 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.785 -8.657 0.112 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -23.233 -9.937 1.626 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.592 -10.269 -0.085 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.672 -11.450 0.876 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -20.936 -9.300 2.328 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.223 -10.770 1.623 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -19.632 -9.168 1.124 1.00 1.00 H new ATOM 240 N GLY A 16 -20.252 -12.925 -3.001 1.00 1.00 N ATOM 241 CA GLY A 16 -20.637 -13.728 -4.148 1.00 1.00 C ATOM 242 C GLY A 16 -20.469 -12.942 -5.451 1.00 1.00 C ATOM 243 O GLY A 16 -20.198 -13.524 -6.499 1.00 1.00 O ATOM 0 H GLY A 16 -19.280 -12.616 -3.004 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.029 -14.632 -4.184 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.674 -14.046 -4.042 1.00 1.00 H new ATOM 247 N LEU A 17 -20.637 -11.633 -5.339 1.00 1.00 N ATOM 248 CA LEU A 17 -20.508 -10.762 -6.495 1.00 1.00 C ATOM 249 C LEU A 17 -19.042 -10.719 -6.933 1.00 1.00 C ATOM 250 O LEU A 17 -18.260 -11.603 -6.585 1.00 1.00 O ATOM 251 CB LEU A 17 -21.101 -9.383 -6.197 1.00 1.00 C ATOM 252 CG LEU A 17 -20.367 -8.552 -5.141 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.577 -7.055 -5.381 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.779 -8.969 -3.730 1.00 1.00 C ATOM 0 H LEU A 17 -20.861 -11.154 -4.467 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.082 -11.155 -7.334 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.128 -8.813 -7.125 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.134 -9.515 -5.874 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.299 -8.748 -5.234 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.046 -6.486 -4.618 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.194 -6.787 -6.366 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.641 -6.824 -5.331 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -20.243 -8.363 -3.000 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -21.852 -8.822 -3.606 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -20.537 -10.021 -3.576 1.00 1.00 H new ATOM 266 N LEU A 18 -18.715 -9.682 -7.690 1.00 1.00 N ATOM 267 CA LEU A 18 -17.357 -9.513 -8.180 1.00 1.00 C ATOM 268 C LEU A 18 -16.722 -8.299 -7.500 1.00 1.00 C ATOM 269 O LEU A 18 -17.427 -7.410 -7.024 1.00 1.00 O ATOM 270 CB LEU A 18 -17.345 -9.436 -9.709 1.00 1.00 C ATOM 271 CG LEU A 18 -17.362 -8.030 -10.310 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.034 -7.712 -11.002 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.555 -7.850 -11.250 1.00 1.00 C ATOM 0 H LEU A 18 -19.366 -8.951 -7.976 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.748 -10.379 -7.922 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.457 -9.954 -10.072 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.209 -9.982 -10.087 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.481 -7.313 -9.497 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.073 -6.706 -11.421 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.222 -7.772 -10.277 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.859 -8.431 -11.802 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.543 -6.842 -11.664 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.492 -8.576 -12.061 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.481 -8.004 -10.696 1.00 1.00 H new ATOM 285 N GLY A 19 -15.397 -8.301 -7.473 1.00 1.00 N ATOM 286 CA GLY A 19 -14.658 -7.211 -6.857 1.00 1.00 C ATOM 287 C GLY A 19 -13.550 -6.710 -7.783 1.00 1.00 C ATOM 288 O GLY A 19 -12.887 -7.500 -8.450 1.00 1.00 O ATOM 0 H GLY A 19 -14.816 -9.040 -7.868 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.338 -6.393 -6.622 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.225 -7.547 -5.915 1.00 1.00 H new ATOM 292 N LYS A 20 -13.383 -5.395 -7.795 1.00 1.00 N ATOM 293 CA LYS A 20 -12.367 -4.777 -8.628 1.00 1.00 C ATOM 294 C LYS A 20 -11.509 -3.842 -7.771 1.00 1.00 C ATOM 295 O LYS A 20 -11.936 -3.413 -6.700 1.00 1.00 O ATOM 296 CB LYS A 20 -13.009 -4.089 -9.835 1.00 1.00 C ATOM 297 CG LYS A 20 -13.409 -5.110 -10.901 1.00 1.00 C ATOM 298 CD LYS A 20 -12.215 -5.982 -11.298 1.00 1.00 C ATOM 299 CE LYS A 20 -12.448 -6.639 -12.661 1.00 1.00 C ATOM 300 NZ LYS A 20 -11.172 -6.757 -13.401 1.00 1.00 N ATOM 0 H LYS A 20 -13.935 -4.741 -7.240 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.700 -5.534 -9.040 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.888 -3.530 -9.514 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.311 -3.368 -10.261 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.214 -5.740 -10.523 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -13.794 -4.592 -11.779 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.311 -5.374 -11.333 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -12.053 -6.751 -10.542 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -12.890 -7.626 -12.525 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -13.158 -6.049 -13.240 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -11.346 -7.204 -14.324 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -10.766 -5.811 -13.546 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -10.506 -7.339 -12.854 1.00 1.00 H new ATOM 313 N CYS A 21 -10.319 -3.556 -8.276 1.00 1.00 N ATOM 314 CA CYS A 21 -9.399 -2.681 -7.569 1.00 1.00 C ATOM 315 C CYS A 21 -9.140 -1.452 -8.444 1.00 1.00 C ATOM 316 O CYS A 21 -8.365 -1.516 -9.397 1.00 1.00 O ATOM 317 CB CYS A 21 -8.100 -3.403 -7.201 1.00 1.00 C ATOM 318 SG CYS A 21 -6.725 -2.303 -6.705 1.00 1.00 S ATOM 0 H CYS A 21 -9.970 -3.914 -9.165 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.843 -2.368 -6.624 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.305 -4.096 -6.385 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.779 -4.001 -8.054 1.00 1.00 H new ATOM 323 N ILE A 22 -9.800 -0.360 -8.085 1.00 1.00 N ATOM 324 CA ILE A 22 -9.651 0.877 -8.825 1.00 1.00 C ATOM 325 C ILE A 22 -8.665 1.788 -8.090 1.00 1.00 C ATOM 326 O ILE A 22 -8.914 2.189 -6.954 1.00 1.00 O ATOM 327 CB ILE A 22 -11.016 1.524 -9.071 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.630 1.025 -10.382 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.919 3.049 -9.027 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.075 -0.429 -10.259 1.00 1.00 C ATOM 0 H ILE A 22 -10.439 -0.309 -7.291 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.234 0.681 -9.813 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.686 1.223 -8.265 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.483 1.649 -10.649 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.902 1.119 -11.188 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.904 3.481 -9.205 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.557 3.362 -8.048 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.228 3.392 -9.797 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.507 -0.758 -11.204 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -11.215 -1.053 -10.016 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -12.821 -0.516 -9.469 1.00 1.00 H new ATOM 342 N GLY A 23 -7.567 2.088 -8.769 1.00 1.00 N ATOM 343 CA GLY A 23 -6.542 2.943 -8.195 1.00 1.00 C ATOM 344 C GLY A 23 -5.797 2.226 -7.069 1.00 1.00 C ATOM 345 O GLY A 23 -4.753 1.616 -7.298 1.00 1.00 O ATOM 0 H GLY A 23 -7.365 1.754 -9.711 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.836 3.241 -8.970 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.998 3.855 -7.811 1.00 1.00 H new ATOM 349 N VAL A 24 -6.363 2.321 -5.874 1.00 1.00 N ATOM 350 CA VAL A 24 -5.765 1.689 -4.711 1.00 1.00 C ATOM 351 C VAL A 24 -6.870 1.271 -3.736 1.00 1.00 C ATOM 352 O VAL A 24 -6.615 1.070 -2.552 1.00 1.00 O ATOM 353 CB VAL A 24 -4.733 2.626 -4.077 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.357 3.441 -2.942 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.513 1.844 -3.585 1.00 1.00 C ATOM 0 H VAL A 24 -7.229 2.826 -5.687 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.229 0.786 -5.003 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.397 3.324 -4.844 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.603 4.098 -2.509 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.179 4.040 -3.334 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -5.734 2.766 -2.174 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -2.795 2.532 -3.139 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -3.826 1.113 -2.840 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.048 1.329 -4.425 1.00 1.00 H new ATOM 365 N LYS A 25 -8.076 1.155 -4.275 1.00 1.00 N ATOM 366 CA LYS A 25 -9.220 0.768 -3.470 1.00 1.00 C ATOM 367 C LYS A 25 -10.040 -0.277 -4.227 1.00 1.00 C ATOM 368 O LYS A 25 -10.132 -0.231 -5.452 1.00 1.00 O ATOM 369 CB LYS A 25 -10.028 1.999 -3.058 1.00 1.00 C ATOM 370 CG LYS A 25 -10.823 2.556 -4.240 1.00 1.00 C ATOM 371 CD LYS A 25 -10.749 4.084 -4.283 1.00 1.00 C ATOM 372 CE LYS A 25 -9.304 4.557 -4.461 1.00 1.00 C ATOM 373 NZ LYS A 25 -9.275 5.945 -4.976 1.00 1.00 N ATOM 0 H LYS A 25 -8.284 1.323 -5.259 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.890 0.305 -2.540 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.709 1.737 -2.249 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -9.357 2.767 -2.673 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.433 2.144 -5.171 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -11.864 2.241 -4.163 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -11.362 4.459 -5.103 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -11.160 4.498 -3.362 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -8.778 4.505 -3.508 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -8.780 3.895 -5.151 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -8.288 6.252 -5.092 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -9.760 5.984 -5.895 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -9.757 6.575 -4.303 1.00 1.00 H new ATOM 386 N CYS A 26 -10.612 -1.197 -3.466 1.00 1.00 N ATOM 387 CA CYS A 26 -11.421 -2.253 -4.049 1.00 1.00 C ATOM 388 C CYS A 26 -12.848 -1.733 -4.211 1.00 1.00 C ATOM 389 O CYS A 26 -13.257 -0.804 -3.515 1.00 1.00 O ATOM 390 CB CYS A 26 -11.372 -3.532 -3.211 1.00 1.00 C ATOM 391 SG CYS A 26 -11.704 -5.072 -4.138 1.00 1.00 S ATOM 0 H CYS A 26 -10.531 -1.233 -2.450 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.021 -2.521 -5.027 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -10.388 -3.609 -2.748 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -12.099 -3.448 -2.403 1.00 1.00 H new ATOM 0 HG CYS A 26 -10.834 -5.198 -5.096 1.00 1.00 H new ATOM 396 N GLU A 27 -13.571 -2.353 -5.134 1.00 1.00 N ATOM 397 CA GLU A 27 -14.946 -1.963 -5.396 1.00 1.00 C ATOM 398 C GLU A 27 -15.798 -3.196 -5.693 1.00 1.00 C ATOM 399 O GLU A 27 -15.605 -3.861 -6.710 1.00 1.00 O ATOM 400 CB GLU A 27 -15.020 -0.954 -6.546 1.00 1.00 C ATOM 401 CG GLU A 27 -15.875 0.249 -6.160 1.00 1.00 C ATOM 402 CD GLU A 27 -15.050 1.536 -6.191 1.00 1.00 C ATOM 403 OE1 GLU A 27 -14.597 2.009 -5.139 1.00 1.00 O ATOM 404 OE2 GLU A 27 -14.882 2.051 -7.363 1.00 1.00 O ATOM 0 H GLU A 27 -13.229 -3.123 -5.709 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.343 -1.477 -4.504 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -14.016 -0.622 -6.809 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.439 -1.434 -7.430 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -16.718 0.336 -6.845 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.289 0.101 -5.162 1.00 1.00 H new ATOM 412 N CYS A 28 -16.727 -3.465 -4.788 1.00 1.00 N ATOM 413 CA CYS A 28 -17.613 -4.608 -4.941 1.00 1.00 C ATOM 414 C CYS A 28 -18.742 -4.216 -5.893 1.00 1.00 C ATOM 415 O CYS A 28 -19.443 -3.233 -5.659 1.00 1.00 O ATOM 416 CB CYS A 28 -18.147 -5.094 -3.590 1.00 1.00 C ATOM 417 SG CYS A 28 -16.872 -5.311 -2.293 1.00 1.00 S ATOM 0 H CYS A 28 -16.886 -2.912 -3.946 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.060 -5.447 -5.362 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.892 -4.383 -3.232 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.660 -6.044 -3.738 1.00 1.00 H new ATOM 422 N VAL A 29 -18.886 -5.009 -6.946 1.00 1.00 N ATOM 423 CA VAL A 29 -19.921 -4.756 -7.935 1.00 1.00 C ATOM 424 C VAL A 29 -20.450 -6.090 -8.463 1.00 1.00 C ATOM 425 O VAL A 29 -19.707 -7.066 -8.552 1.00 1.00 O ATOM 426 CB VAL A 29 -19.377 -3.848 -9.040 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.400 -2.381 -8.606 1.00 1.00 C ATOM 428 CG2 VAL A 29 -17.968 -4.275 -9.457 1.00 1.00 C ATOM 0 H VAL A 29 -18.304 -5.825 -7.135 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.761 -4.228 -7.484 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.028 -3.950 -9.908 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.008 -1.758 -9.410 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.425 -2.084 -8.383 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.784 -2.255 -7.716 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.605 -3.613 -10.243 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.301 -4.217 -8.597 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -17.993 -5.300 -9.828 1.00 1.00 H new ATOM 438 N LYS A 30 -21.731 -6.089 -8.800 1.00 1.00 N ATOM 439 CA LYS A 30 -22.370 -7.288 -9.319 1.00 1.00 C ATOM 440 C LYS A 30 -22.086 -7.407 -10.818 1.00 1.00 C ATOM 441 O LYS A 30 -21.637 -6.447 -11.446 1.00 1.00 O ATOM 442 CB LYS A 30 -23.861 -7.293 -8.974 1.00 1.00 C ATOM 443 CG LYS A 30 -24.091 -6.848 -7.528 1.00 1.00 C ATOM 444 CD LYS A 30 -23.873 -8.008 -6.556 1.00 1.00 C ATOM 445 CE LYS A 30 -25.150 -8.309 -5.768 1.00 1.00 C ATOM 446 NZ LYS A 30 -25.914 -9.399 -6.416 1.00 1.00 N ATOM 0 H LYS A 30 -22.344 -5.278 -8.724 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.953 -8.176 -8.844 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.397 -6.629 -9.652 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.268 -8.294 -9.119 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.412 -6.031 -7.283 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -25.105 -6.463 -7.419 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -23.563 -8.896 -7.107 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.065 -7.763 -5.867 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -24.896 -8.592 -4.747 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.766 -7.412 -5.706 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -26.777 -9.591 -5.869 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -26.173 -9.115 -7.382 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -25.329 -10.258 -6.453 1.00 1.00 H new