USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=3 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 Single : A 4 ASN : amide:sc= -1.51! C(o=-1.5!,f=-4.6!) USER MOD Single : A 9 GLN : amide:sc= -1.46 K(o=-1.5,f=-6.9!) USER MOD Single : A 11 SER OG : rot -96:sc= 0.378 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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+ 177:sc= 0 (180deg=-0.0161) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -2.865 -2.239 -3.987 1.00 1.00 N ATOM 32 CA CYS A 3 -4.020 -3.037 -3.608 1.00 1.00 C ATOM 33 C CYS A 3 -4.072 -4.267 -4.513 1.00 1.00 C ATOM 34 O CYS A 3 -4.029 -4.144 -5.738 1.00 1.00 O ATOM 35 CB CYS A 3 -5.314 -2.222 -3.675 1.00 1.00 C ATOM 36 SG CYS A 3 -6.805 -3.186 -4.119 1.00 1.00 S ATOM 0 HA CYS A 3 -3.922 -3.357 -2.571 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.479 -1.749 -2.707 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.186 -1.422 -4.404 1.00 1.00 H new ATOM 41 N ASN A 4 -4.165 -5.426 -3.879 1.00 1.00 N ATOM 42 CA ASN A 4 -4.224 -6.679 -4.612 1.00 1.00 C ATOM 43 C ASN A 4 -5.596 -6.815 -5.274 1.00 1.00 C ATOM 44 O ASN A 4 -6.620 -6.798 -4.591 1.00 1.00 O ATOM 45 CB ASN A 4 -4.028 -7.873 -3.678 1.00 1.00 C ATOM 46 CG ASN A 4 -3.484 -9.084 -4.440 1.00 1.00 C ATOM 47 OD1 ASN A 4 -4.068 -9.561 -5.397 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.334 -9.551 -3.964 1.00 1.00 N ATOM 0 H ASN A 4 -4.201 -5.524 -2.864 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.429 -6.671 -5.357 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -3.339 -7.603 -2.878 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.977 -8.131 -3.208 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.889 -10.356 -4.405 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -1.897 -9.104 -3.158 1.00 1.00 H new ATOM 55 N LEU A 5 -5.575 -6.946 -6.590 1.00 1.00 N ATOM 56 CA LEU A 5 -6.804 -7.084 -7.351 1.00 1.00 C ATOM 57 C LEU A 5 -7.424 -8.453 -7.065 1.00 1.00 C ATOM 58 O LEU A 5 -8.518 -8.540 -6.507 1.00 1.00 O ATOM 59 CB LEU A 5 -6.548 -6.823 -8.837 1.00 1.00 C ATOM 60 CG LEU A 5 -7.680 -7.211 -9.791 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.923 -6.355 -9.543 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.219 -7.142 -11.248 1.00 1.00 C ATOM 0 H LEU A 5 -4.723 -6.960 -7.151 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.530 -6.333 -7.041 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.337 -5.762 -8.968 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.650 -7.365 -9.131 1.00 1.00 H new ATOM 0 HG LEU A 5 -7.955 -8.246 -9.590 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.712 -6.651 -10.234 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -9.265 -6.499 -8.518 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -8.679 -5.304 -9.700 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.043 -7.423 -11.904 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.900 -6.126 -11.481 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.385 -7.828 -11.399 1.00 1.00 H new ATOM 74 N ARG A 6 -6.699 -9.490 -7.461 1.00 1.00 N ATOM 75 CA ARG A 6 -7.165 -10.852 -7.254 1.00 1.00 C ATOM 76 C ARG A 6 -7.693 -11.020 -5.828 1.00 1.00 C ATOM 77 O ARG A 6 -8.749 -11.617 -5.621 1.00 1.00 O ATOM 78 CB ARG A 6 -6.039 -11.860 -7.497 1.00 1.00 C ATOM 79 CG ARG A 6 -5.517 -11.765 -8.929 1.00 1.00 C ATOM 80 CD ARG A 6 -6.624 -12.084 -9.938 1.00 1.00 C ATOM 81 NE ARG A 6 -6.226 -13.231 -10.782 1.00 1.00 N ATOM 82 CZ ARG A 6 -7.097 -14.056 -11.399 1.00 1.00 C ATOM 83 NH1 ARG A 6 -8.428 -13.866 -11.270 1.00 1.00 N ATOM 84 NH2 ARG A 6 -6.631 -15.052 -12.130 1.00 1.00 N ATOM 0 H ARG A 6 -5.793 -9.415 -7.924 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.968 -11.042 -7.967 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.224 -11.676 -6.797 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.403 -12.870 -7.305 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.130 -10.763 -9.113 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -4.686 -12.458 -9.064 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -7.551 -12.313 -9.412 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -6.819 -11.213 -10.563 1.00 1.00 H new ATOM 0 HE ARG A 6 -5.229 -13.410 -10.906 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -8.780 -13.095 -10.703 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -9.081 -14.494 -11.739 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -5.625 -15.189 -12.222 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -7.278 -15.684 -12.602 1.00 1.00 H new ATOM 97 N ARG A 7 -6.936 -10.484 -4.882 1.00 1.00 N ATOM 98 CA ARG A 7 -7.317 -10.569 -3.482 1.00 1.00 C ATOM 99 C ARG A 7 -8.522 -9.667 -3.205 1.00 1.00 C ATOM 100 O ARG A 7 -9.434 -10.050 -2.472 1.00 1.00 O ATOM 101 CB ARG A 7 -6.159 -10.156 -2.571 1.00 1.00 C ATOM 102 CG ARG A 7 -5.996 -11.142 -1.413 1.00 1.00 C ATOM 103 CD ARG A 7 -4.962 -12.220 -1.751 1.00 1.00 C ATOM 104 NE ARG A 7 -5.566 -13.563 -1.605 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.862 -14.685 -1.345 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.520 -14.634 -1.199 1.00 1.00 N ATOM 107 NH2 ARG A 7 -5.504 -15.833 -1.234 1.00 1.00 N ATOM 0 H ARG A 7 -6.061 -9.990 -5.057 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.579 -11.606 -3.271 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.235 -10.111 -3.148 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.339 -9.155 -2.179 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -5.688 -10.606 -0.515 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -6.955 -11.610 -1.191 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -4.602 -12.083 -2.771 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -4.099 -12.127 -1.092 1.00 1.00 H new ATOM 0 HE ARG A 7 -6.577 -13.646 -1.707 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -3.031 -13.743 -1.285 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.996 -15.487 -1.003 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -6.518 -15.863 -1.345 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -4.987 -16.690 -1.038 1.00 1.00 H new ATOM 120 N CYS A 8 -8.486 -8.484 -3.802 1.00 1.00 N ATOM 121 CA CYS A 8 -9.563 -7.525 -3.628 1.00 1.00 C ATOM 122 C CYS A 8 -10.864 -8.168 -4.114 1.00 1.00 C ATOM 123 O CYS A 8 -11.879 -8.120 -3.424 1.00 1.00 O ATOM 124 CB CYS A 8 -9.270 -6.209 -4.354 1.00 1.00 C ATOM 125 SG CYS A 8 -10.722 -5.116 -4.575 1.00 1.00 S ATOM 0 H CYS A 8 -7.728 -8.168 -4.407 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.659 -7.269 -2.573 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.505 -5.666 -3.799 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.851 -6.436 -5.334 1.00 1.00 H new ATOM 130 N GLN A 9 -10.788 -8.756 -5.299 1.00 1.00 N ATOM 131 CA GLN A 9 -11.946 -9.409 -5.884 1.00 1.00 C ATOM 132 C GLN A 9 -12.417 -10.559 -4.991 1.00 1.00 C ATOM 133 O GLN A 9 -13.609 -10.689 -4.718 1.00 1.00 O ATOM 134 CB GLN A 9 -11.640 -9.905 -7.300 1.00 1.00 C ATOM 135 CG GLN A 9 -11.449 -8.731 -8.262 1.00 1.00 C ATOM 136 CD GLN A 9 -11.050 -9.224 -9.655 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.907 -9.127 -10.072 1.00 1.00 O ATOM 138 NE2 GLN A 9 -12.051 -9.755 -10.348 1.00 1.00 N ATOM 0 H GLN A 9 -9.943 -8.794 -5.869 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.751 -8.678 -5.956 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.740 -10.520 -7.287 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -12.454 -10.539 -7.651 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -12.372 -8.155 -8.327 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.681 -8.061 -7.876 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.984 -9.805 -9.939 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.887 -10.112 -11.289 1.00 1.00 H new ATOM 147 N LEU A 10 -11.457 -11.362 -4.560 1.00 1.00 N ATOM 148 CA LEU A 10 -11.756 -12.497 -3.703 1.00 1.00 C ATOM 149 C LEU A 10 -12.356 -11.992 -2.389 1.00 1.00 C ATOM 150 O LEU A 10 -13.133 -12.694 -1.747 1.00 1.00 O ATOM 151 CB LEU A 10 -10.516 -13.371 -3.515 1.00 1.00 C ATOM 152 CG LEU A 10 -10.066 -14.168 -4.744 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.687 -14.791 -4.517 1.00 1.00 C ATOM 154 CD2 LEU A 10 -11.113 -15.216 -5.129 1.00 1.00 C ATOM 0 H LEU A 10 -10.469 -11.249 -4.788 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.501 -13.140 -4.171 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.691 -12.734 -3.197 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.709 -14.071 -2.702 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.974 -13.480 -5.585 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.390 -15.351 -5.404 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.959 -14.003 -4.325 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.728 -15.463 -3.660 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.770 -15.768 -6.004 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -11.259 -15.906 -4.298 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -12.056 -14.721 -5.359 1.00 1.00 H new ATOM 166 N SER A 11 -11.972 -10.776 -2.029 1.00 1.00 N ATOM 167 CA SER A 11 -12.463 -10.168 -0.804 1.00 1.00 C ATOM 168 C SER A 11 -13.973 -9.942 -0.899 1.00 1.00 C ATOM 169 O SER A 11 -14.730 -10.415 -0.053 1.00 1.00 O ATOM 170 CB SER A 11 -11.746 -8.848 -0.516 1.00 1.00 C ATOM 171 OG SER A 11 -12.425 -7.736 -1.089 1.00 1.00 O ATOM 0 H SER A 11 -11.326 -10.195 -2.564 1.00 1.00 H new ATOM 0 HA SER A 11 -12.255 -10.850 0.021 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.665 -8.707 0.562 1.00 1.00 H new ATOM 0 HB3 SER A 11 -10.730 -8.894 -0.909 1.00 1.00 H new ATOM 0 HG SER A 11 -12.025 -7.520 -1.957 1.00 1.00 H new ATOM 177 N CYS A 12 -14.365 -9.216 -1.937 1.00 1.00 N ATOM 178 CA CYS A 12 -15.772 -8.922 -2.154 1.00 1.00 C ATOM 179 C CYS A 12 -16.503 -10.237 -2.427 1.00 1.00 C ATOM 180 O CYS A 12 -17.657 -10.403 -2.038 1.00 1.00 O ATOM 181 CB CYS A 12 -15.969 -7.913 -3.287 1.00 1.00 C ATOM 182 SG CYS A 12 -15.457 -6.201 -2.888 1.00 1.00 S ATOM 0 H CYS A 12 -13.734 -8.823 -2.636 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.190 -8.455 -1.262 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.408 -8.252 -4.158 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -17.022 -7.906 -3.569 1.00 1.00 H new ATOM 187 N ARG A 13 -15.798 -11.139 -3.096 1.00 1.00 N ATOM 188 CA ARG A 13 -16.366 -12.436 -3.427 1.00 1.00 C ATOM 189 C ARG A 13 -17.178 -12.976 -2.247 1.00 1.00 C ATOM 190 O ARG A 13 -18.122 -13.742 -2.438 1.00 1.00 O ATOM 191 CB ARG A 13 -15.272 -13.441 -3.786 1.00 1.00 C ATOM 192 CG ARG A 13 -15.848 -14.624 -4.568 1.00 1.00 C ATOM 193 CD ARG A 13 -16.043 -14.263 -6.042 1.00 1.00 C ATOM 194 NE ARG A 13 -15.744 -15.436 -6.895 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.476 -16.570 -6.905 1.00 1.00 C ATOM 196 NH1 ARG A 13 -17.559 -16.694 -6.109 1.00 1.00 N ATOM 197 NH2 ARG A 13 -16.118 -17.555 -7.707 1.00 1.00 N ATOM 0 H ARG A 13 -14.840 -10.998 -3.417 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.017 -12.302 -4.291 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.502 -12.949 -4.380 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.792 -13.801 -2.876 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -15.179 -15.480 -4.485 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.802 -14.922 -4.133 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -17.068 -13.932 -6.211 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -15.391 -13.432 -6.311 1.00 1.00 H new ATOM 0 HE ARG A 13 -14.935 -15.384 -7.513 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -17.830 -15.927 -5.493 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -18.106 -17.555 -6.123 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -15.299 -17.452 -8.307 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -16.660 -18.419 -7.727 1.00 1.00 H new ATOM 210 N SER A 14 -16.779 -12.558 -1.055 1.00 1.00 N ATOM 211 CA SER A 14 -17.456 -12.991 0.151 1.00 1.00 C ATOM 212 C SER A 14 -18.964 -12.772 0.012 1.00 1.00 C ATOM 213 O SER A 14 -19.759 -13.588 0.479 1.00 1.00 O ATOM 214 CB SER A 14 -16.924 -12.245 1.377 1.00 1.00 C ATOM 215 OG SER A 14 -17.641 -12.585 2.561 1.00 1.00 O ATOM 0 H SER A 14 -15.995 -11.924 -0.901 1.00 1.00 H new ATOM 0 HA SER A 14 -17.261 -14.054 0.291 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.868 -12.478 1.513 1.00 1.00 H new ATOM 0 HB3 SER A 14 -16.994 -11.171 1.206 1.00 1.00 H new ATOM 0 HG SER A 14 -17.271 -12.090 3.321 1.00 1.00 H new ATOM 221 N LEU A 15 -19.315 -11.669 -0.628 1.00 1.00 N ATOM 222 CA LEU A 15 -20.713 -11.334 -0.835 1.00 1.00 C ATOM 223 C LEU A 15 -21.248 -12.117 -2.036 1.00 1.00 C ATOM 224 O LEU A 15 -22.456 -12.323 -2.159 1.00 1.00 O ATOM 225 CB LEU A 15 -20.889 -9.819 -0.960 1.00 1.00 C ATOM 226 CG LEU A 15 -21.703 -9.144 0.141 1.00 1.00 C ATOM 227 CD1 LEU A 15 -23.148 -9.642 0.140 1.00 1.00 C ATOM 228 CD2 LEU A 15 -21.034 -9.332 1.504 1.00 1.00 C ATOM 0 H LEU A 15 -18.654 -10.993 -1.011 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.307 -11.630 0.029 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.901 -9.360 -0.986 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.365 -9.607 -1.917 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.733 -8.074 -0.062 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -23.705 -9.145 0.934 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.609 -9.418 -0.822 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -23.162 -10.719 0.307 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -21.632 -8.843 2.273 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.956 -10.396 1.727 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -20.037 -8.891 1.484 1.00 1.00 H new ATOM 240 N GLY A 16 -20.325 -12.533 -2.892 1.00 1.00 N ATOM 241 CA GLY A 16 -20.690 -13.288 -4.077 1.00 1.00 C ATOM 242 C GLY A 16 -20.269 -12.549 -5.349 1.00 1.00 C ATOM 243 O GLY A 16 -19.851 -13.172 -6.323 1.00 1.00 O ATOM 0 H GLY A 16 -19.325 -12.361 -2.787 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.216 -14.269 -4.048 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.767 -13.455 -4.089 1.00 1.00 H new ATOM 247 N LEU A 17 -20.392 -11.231 -5.297 1.00 1.00 N ATOM 248 CA LEU A 17 -20.029 -10.399 -6.432 1.00 1.00 C ATOM 249 C LEU A 17 -18.505 -10.264 -6.493 1.00 1.00 C ATOM 250 O LEU A 17 -17.804 -10.706 -5.586 1.00 1.00 O ATOM 251 CB LEU A 17 -20.764 -9.059 -6.372 1.00 1.00 C ATOM 252 CG LEU A 17 -20.126 -7.983 -5.490 1.00 1.00 C ATOM 253 CD1 LEU A 17 -21.049 -6.771 -5.349 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.721 -8.556 -4.130 1.00 1.00 C ATOM 0 H LEU A 17 -20.738 -10.718 -4.486 1.00 1.00 H new ATOM 0 HA LEU A 17 -20.346 -10.867 -7.364 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -20.848 -8.667 -7.386 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.778 -9.239 -6.015 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.214 -7.639 -5.978 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.572 -6.022 -4.718 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.244 -6.345 -6.333 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.990 -7.081 -4.895 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.270 -7.770 -3.524 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.603 -8.946 -3.622 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.000 -9.361 -4.274 1.00 1.00 H new ATOM 266 N LEU A 18 -18.042 -9.648 -7.570 1.00 1.00 N ATOM 267 CA LEU A 18 -16.615 -9.449 -7.762 1.00 1.00 C ATOM 268 C LEU A 18 -16.166 -8.216 -6.975 1.00 1.00 C ATOM 269 O LEU A 18 -16.996 -7.430 -6.519 1.00 1.00 O ATOM 270 CB LEU A 18 -16.278 -9.382 -9.254 1.00 1.00 C ATOM 271 CG LEU A 18 -16.555 -8.046 -9.944 1.00 1.00 C ATOM 272 CD1 LEU A 18 -15.358 -7.607 -10.788 1.00 1.00 C ATOM 273 CD2 LEU A 18 -17.843 -8.111 -10.768 1.00 1.00 C ATOM 0 H LEU A 18 -18.629 -9.280 -8.319 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.056 -10.299 -7.371 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -15.222 -9.621 -9.379 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -16.843 -10.159 -9.769 1.00 1.00 H new ATOM 0 HG LEU A 18 -16.702 -7.288 -9.174 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -15.581 -6.654 -11.268 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -14.483 -7.495 -10.148 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.155 -8.359 -11.551 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.017 -7.148 -11.248 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -17.749 -8.885 -11.530 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -18.682 -8.347 -10.113 1.00 1.00 H new ATOM 285 N GLY A 19 -14.855 -8.085 -6.838 1.00 1.00 N ATOM 286 CA GLY A 19 -14.286 -6.963 -6.114 1.00 1.00 C ATOM 287 C GLY A 19 -13.053 -6.415 -6.832 1.00 1.00 C ATOM 288 O GLY A 19 -11.923 -6.751 -6.478 1.00 1.00 O ATOM 0 H GLY A 19 -14.170 -8.739 -7.217 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.032 -6.175 -6.013 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.015 -7.276 -5.106 1.00 1.00 H new ATOM 292 N LYS A 20 -13.308 -5.581 -7.831 1.00 1.00 N ATOM 293 CA LYS A 20 -12.230 -4.983 -8.601 1.00 1.00 C ATOM 294 C LYS A 20 -11.452 -4.010 -7.712 1.00 1.00 C ATOM 295 O LYS A 20 -11.928 -3.618 -6.651 1.00 1.00 O ATOM 296 CB LYS A 20 -12.777 -4.346 -9.879 1.00 1.00 C ATOM 297 CG LYS A 20 -12.834 -5.365 -11.019 1.00 1.00 C ATOM 298 CD LYS A 20 -11.429 -5.737 -11.494 1.00 1.00 C ATOM 299 CE LYS A 20 -11.358 -5.779 -13.023 1.00 1.00 C ATOM 300 NZ LYS A 20 -10.032 -5.322 -13.492 1.00 1.00 N ATOM 0 H LYS A 20 -14.245 -5.306 -8.124 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.525 -5.747 -8.929 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.774 -3.947 -9.693 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.147 -3.505 -10.169 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.357 -6.261 -10.685 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -13.406 -4.953 -11.851 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.709 -5.013 -11.113 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -11.149 -6.709 -11.087 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.545 -6.794 -13.374 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -12.138 -5.147 -13.447 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -10.000 -5.357 -14.531 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.868 -4.346 -13.173 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -9.293 -5.942 -13.102 1.00 1.00 H new ATOM 313 N CYS A 21 -10.266 -3.652 -8.181 1.00 1.00 N ATOM 314 CA CYS A 21 -9.415 -2.734 -7.445 1.00 1.00 C ATOM 315 C CYS A 21 -9.069 -1.558 -8.360 1.00 1.00 C ATOM 316 O CYS A 21 -8.129 -1.637 -9.148 1.00 1.00 O ATOM 317 CB CYS A 21 -8.163 -3.428 -6.908 1.00 1.00 C ATOM 318 SG CYS A 21 -7.010 -2.337 -5.997 1.00 1.00 S ATOM 0 H CYS A 21 -9.874 -3.982 -9.063 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.949 -2.365 -6.569 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.470 -4.240 -6.249 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.629 -3.880 -7.744 1.00 1.00 H new ATOM 323 N ILE A 22 -9.849 -0.494 -8.224 1.00 1.00 N ATOM 324 CA ILE A 22 -9.636 0.692 -9.031 1.00 1.00 C ATOM 325 C ILE A 22 -8.685 1.637 -8.294 1.00 1.00 C ATOM 326 O ILE A 22 -9.003 2.126 -7.213 1.00 1.00 O ATOM 327 CB ILE A 22 -10.974 1.333 -9.401 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.503 0.773 -10.723 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.863 2.859 -9.428 1.00 1.00 C ATOM 330 CD1 ILE A 22 -11.957 -0.673 -10.562 1.00 1.00 C ATOM 0 H ILE A 22 -10.627 -0.431 -7.568 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.161 0.432 -9.977 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.700 1.077 -8.629 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.336 1.383 -11.073 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.725 0.831 -11.484 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.829 3.289 -9.694 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.564 3.219 -8.444 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.118 3.157 -10.166 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.328 -1.046 -11.516 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -11.116 -1.284 -10.236 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -12.752 -0.724 -9.818 1.00 1.00 H new ATOM 342 N GLY A 23 -7.534 1.866 -8.913 1.00 1.00 N ATOM 343 CA GLY A 23 -6.533 2.743 -8.330 1.00 1.00 C ATOM 344 C GLY A 23 -5.969 2.150 -7.036 1.00 1.00 C ATOM 345 O GLY A 23 -4.948 1.464 -7.059 1.00 1.00 O ATOM 0 H GLY A 23 -7.274 1.459 -9.811 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.725 2.903 -9.043 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.974 3.718 -8.125 1.00 1.00 H new ATOM 349 N VAL A 24 -6.659 2.437 -5.942 1.00 1.00 N ATOM 350 CA VAL A 24 -6.239 1.941 -4.642 1.00 1.00 C ATOM 351 C VAL A 24 -7.474 1.705 -3.769 1.00 1.00 C ATOM 352 O VAL A 24 -7.404 1.829 -2.547 1.00 1.00 O ATOM 353 CB VAL A 24 -5.236 2.908 -4.013 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.940 3.904 -3.091 1.00 1.00 C ATOM 355 CG2 VAL A 24 -4.138 2.149 -3.263 1.00 1.00 C ATOM 0 H VAL A 24 -7.505 3.006 -5.929 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.726 0.985 -4.744 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.764 3.471 -4.818 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -5.204 4.580 -2.656 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.667 4.479 -3.664 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.451 3.364 -2.294 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.438 2.861 -2.825 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.586 1.548 -2.472 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.607 1.498 -3.957 1.00 1.00 H new ATOM 365 N LYS A 25 -8.572 1.370 -4.430 1.00 1.00 N ATOM 366 CA LYS A 25 -9.818 1.116 -3.728 1.00 1.00 C ATOM 367 C LYS A 25 -10.563 -0.024 -4.419 1.00 1.00 C ATOM 368 O LYS A 25 -10.712 -0.024 -5.640 1.00 1.00 O ATOM 369 CB LYS A 25 -10.641 2.403 -3.614 1.00 1.00 C ATOM 370 CG LYS A 25 -10.471 3.039 -2.231 1.00 1.00 C ATOM 371 CD LYS A 25 -10.533 4.566 -2.320 1.00 1.00 C ATOM 372 CE LYS A 25 -11.954 5.038 -2.628 1.00 1.00 C ATOM 373 NZ LYS A 25 -11.973 6.498 -2.876 1.00 1.00 N ATOM 0 H LYS A 25 -8.625 1.269 -5.444 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.619 0.797 -2.705 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.329 3.108 -4.384 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.694 2.183 -3.791 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -11.252 2.678 -1.562 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -9.517 2.734 -1.801 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -10.196 5.003 -1.380 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -9.853 4.917 -3.096 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -12.338 4.510 -3.501 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -12.613 4.796 -1.794 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -12.946 6.802 -3.084 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -11.626 6.998 -2.032 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -11.360 6.720 -3.686 1.00 1.00 H new ATOM 386 N CYS A 26 -11.011 -0.971 -3.607 1.00 1.00 N ATOM 387 CA CYS A 26 -11.736 -2.120 -4.125 1.00 1.00 C ATOM 388 C CYS A 26 -13.101 -1.640 -4.623 1.00 1.00 C ATOM 389 O CYS A 26 -13.572 -0.577 -4.224 1.00 1.00 O ATOM 390 CB CYS A 26 -11.866 -3.225 -3.076 1.00 1.00 C ATOM 391 SG CYS A 26 -10.327 -4.159 -2.750 1.00 1.00 S ATOM 0 H CYS A 26 -10.886 -0.966 -2.595 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.183 -2.561 -4.954 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -12.210 -2.781 -2.142 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -12.637 -3.924 -3.399 1.00 1.00 H new ATOM 396 N GLU A 27 -13.697 -2.449 -5.486 1.00 1.00 N ATOM 397 CA GLU A 27 -15.000 -2.122 -6.043 1.00 1.00 C ATOM 398 C GLU A 27 -15.858 -3.381 -6.159 1.00 1.00 C ATOM 399 O GLU A 27 -15.671 -4.184 -7.071 1.00 1.00 O ATOM 400 CB GLU A 27 -14.856 -1.429 -7.399 1.00 1.00 C ATOM 401 CG GLU A 27 -15.720 -0.167 -7.463 1.00 1.00 C ATOM 402 CD GLU A 27 -16.538 -0.129 -8.755 1.00 1.00 C ATOM 403 OE1 GLU A 27 -16.212 -0.837 -9.718 1.00 1.00 O ATOM 404 OE2 GLU A 27 -17.548 0.670 -8.736 1.00 1.00 O ATOM 0 H GLU A 27 -13.302 -3.331 -5.814 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.500 -1.428 -5.368 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.811 -1.168 -7.569 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.147 -2.115 -8.195 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -16.389 -0.136 -6.603 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -15.085 0.717 -7.404 1.00 1.00 H new ATOM 412 N CYS A 28 -16.785 -3.515 -5.220 1.00 1.00 N ATOM 413 CA CYS A 28 -17.675 -4.664 -5.205 1.00 1.00 C ATOM 414 C CYS A 28 -18.803 -4.411 -6.205 1.00 1.00 C ATOM 415 O CYS A 28 -19.510 -3.409 -6.108 1.00 1.00 O ATOM 416 CB CYS A 28 -18.210 -4.947 -3.800 1.00 1.00 C ATOM 417 SG CYS A 28 -16.925 -5.119 -2.508 1.00 1.00 S ATOM 0 H CYS A 28 -16.938 -2.847 -4.465 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.124 -5.557 -5.499 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.886 -4.141 -3.515 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.800 -5.863 -3.829 1.00 1.00 H new ATOM 422 N VAL A 29 -18.936 -5.335 -7.146 1.00 1.00 N ATOM 423 CA VAL A 29 -19.966 -5.225 -8.164 1.00 1.00 C ATOM 424 C VAL A 29 -20.227 -6.605 -8.769 1.00 1.00 C ATOM 425 O VAL A 29 -19.354 -7.471 -8.753 1.00 1.00 O ATOM 426 CB VAL A 29 -19.562 -4.181 -9.206 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.734 -2.764 -8.659 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.126 -4.412 -9.686 1.00 1.00 C ATOM 0 H VAL A 29 -18.347 -6.164 -7.224 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.902 -4.880 -7.725 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.225 -4.292 -10.064 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.440 -2.042 -9.420 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.778 -2.602 -8.390 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -19.107 -2.636 -7.776 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.864 -3.656 -10.426 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.444 -4.342 -8.839 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.047 -5.402 -10.135 1.00 1.00 H new ATOM 438 N LYS A 30 -21.434 -6.767 -9.293 1.00 1.00 N ATOM 439 CA LYS A 30 -21.823 -8.027 -9.904 1.00 1.00 C ATOM 440 C LYS A 30 -21.228 -8.113 -11.310 1.00 1.00 C ATOM 441 O LYS A 30 -20.601 -7.163 -11.781 1.00 1.00 O ATOM 442 CB LYS A 30 -23.342 -8.194 -9.868 1.00 1.00 C ATOM 443 CG LYS A 30 -23.729 -9.591 -9.375 1.00 1.00 C ATOM 444 CD LYS A 30 -23.442 -9.743 -7.879 1.00 1.00 C ATOM 445 CE LYS A 30 -24.482 -10.643 -7.210 1.00 1.00 C ATOM 446 NZ LYS A 30 -24.371 -12.029 -7.717 1.00 1.00 N ATOM 0 H LYS A 30 -22.155 -6.046 -9.307 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.420 -8.865 -9.336 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.779 -7.440 -9.214 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.753 -8.029 -10.864 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -24.788 -9.768 -9.566 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -23.174 -10.345 -9.934 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -22.447 -10.164 -7.737 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.444 -8.762 -7.403 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -24.340 -10.632 -6.129 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.483 -10.258 -7.403 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -25.050 -12.637 -7.216 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -24.579 -12.044 -8.736 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -23.406 -12.381 -7.556 1.00 1.00 H new