USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 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 34:sc= -28.9! USER MOD Set 1.2: A 21 CYS SG : rot 90:sc= -17.7! USER MOD Set 2.1: A 8 CYS SG : rot -47:sc= -30.5! USER MOD Set 2.2: A 26 CYS SG : rot -83:sc= -17.6! USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -2.62! K(o=-2.6!,f=-1.2) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 143:sc=-0.00672 (180deg=-0.0996) 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 -3.042 -1.817 -4.070 1.00 1.00 N ATOM 32 CA CYS A 3 -4.163 -2.700 -3.791 1.00 1.00 C ATOM 33 C CYS A 3 -4.036 -3.934 -4.685 1.00 1.00 C ATOM 34 O CYS A 3 -3.653 -3.826 -5.849 1.00 1.00 O ATOM 35 CB CYS A 3 -5.504 -1.988 -3.985 1.00 1.00 C ATOM 36 SG CYS A 3 -6.105 -1.940 -5.713 1.00 1.00 S ATOM 0 HA CYS A 3 -4.137 -3.007 -2.746 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.254 -2.482 -3.368 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.413 -0.966 -3.618 1.00 1.00 H new ATOM 0 HG CYS A 3 -5.742 -3.026 -6.329 1.00 1.00 H new ATOM 41 N ASN A 4 -4.367 -5.079 -4.106 1.00 1.00 N ATOM 42 CA ASN A 4 -4.297 -6.334 -4.838 1.00 1.00 C ATOM 43 C ASN A 4 -5.641 -6.600 -5.518 1.00 1.00 C ATOM 44 O ASN A 4 -6.694 -6.391 -4.919 1.00 1.00 O ATOM 45 CB ASN A 4 -4.002 -7.503 -3.897 1.00 1.00 C ATOM 46 CG ASN A 4 -2.521 -7.887 -3.943 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.675 -7.281 -3.307 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.257 -8.925 -4.734 1.00 1.00 N ATOM 0 H ASN A 4 -4.684 -5.165 -3.140 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.496 -6.252 -5.573 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.279 -7.233 -2.878 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.612 -8.362 -4.176 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.298 -9.258 -4.835 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -3.014 -9.387 -5.238 1.00 1.00 H new ATOM 55 N LEU A 5 -5.559 -7.057 -6.760 1.00 1.00 N ATOM 56 CA LEU A 5 -6.757 -7.353 -7.526 1.00 1.00 C ATOM 57 C LEU A 5 -7.434 -8.598 -6.946 1.00 1.00 C ATOM 58 O LEU A 5 -8.459 -8.494 -6.274 1.00 1.00 O ATOM 59 CB LEU A 5 -6.423 -7.474 -9.015 1.00 1.00 C ATOM 60 CG LEU A 5 -6.888 -6.318 -9.901 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.416 -6.267 -9.982 1.00 1.00 C ATOM 62 CD2 LEU A 5 -6.296 -4.989 -9.426 1.00 1.00 C ATOM 0 H LEU A 5 -4.683 -7.229 -7.253 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.472 -6.534 -7.447 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -5.342 -7.573 -9.118 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -6.865 -8.396 -9.393 1.00 1.00 H new ATOM 0 HG LEU A 5 -6.517 -6.494 -10.911 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.719 -5.436 -10.618 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -8.789 -7.201 -10.403 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -8.829 -6.128 -8.983 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -6.643 -4.184 -10.074 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.615 -4.794 -8.402 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -5.208 -5.041 -9.463 1.00 1.00 H new ATOM 74 N ARG A 6 -6.833 -9.745 -7.227 1.00 1.00 N ATOM 75 CA ARG A 6 -7.366 -11.007 -6.740 1.00 1.00 C ATOM 76 C ARG A 6 -7.787 -10.876 -5.275 1.00 1.00 C ATOM 77 O ARG A 6 -8.794 -11.447 -4.862 1.00 1.00 O ATOM 78 CB ARG A 6 -6.330 -12.126 -6.868 1.00 1.00 C ATOM 79 CG ARG A 6 -6.259 -12.644 -8.306 1.00 1.00 C ATOM 80 CD ARG A 6 -4.898 -12.337 -8.933 1.00 1.00 C ATOM 81 NE ARG A 6 -4.857 -12.843 -10.324 1.00 1.00 N ATOM 82 CZ ARG A 6 -3.763 -12.793 -11.113 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.609 -12.256 -10.656 1.00 1.00 N ATOM 84 NH2 ARG A 6 -3.837 -13.274 -12.341 1.00 1.00 N ATOM 0 H ARG A 6 -5.983 -9.827 -7.785 1.00 1.00 H new ATOM 0 HA ARG A 6 -8.234 -11.258 -7.349 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.351 -11.757 -6.562 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.588 -12.944 -6.195 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -6.434 -13.720 -8.318 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -7.049 -12.186 -8.901 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.717 -11.262 -8.923 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -4.105 -12.799 -8.345 1.00 1.00 H new ATOM 0 HE ARG A 6 -5.707 -13.254 -10.709 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.560 -11.884 -9.707 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -1.788 -12.223 -11.260 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -4.711 -13.675 -12.680 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.020 -13.244 -12.951 1.00 1.00 H new ATOM 97 N ARG A 7 -6.994 -10.120 -4.530 1.00 1.00 N ATOM 98 CA ARG A 7 -7.271 -9.908 -3.120 1.00 1.00 C ATOM 99 C ARG A 7 -8.582 -9.139 -2.947 1.00 1.00 C ATOM 100 O ARG A 7 -9.496 -9.608 -2.272 1.00 1.00 O ATOM 101 CB ARG A 7 -6.139 -9.130 -2.447 1.00 1.00 C ATOM 102 CG ARG A 7 -6.352 -9.051 -0.933 1.00 1.00 C ATOM 103 CD ARG A 7 -6.570 -7.604 -0.486 1.00 1.00 C ATOM 104 NE ARG A 7 -6.868 -7.562 0.960 1.00 1.00 N ATOM 105 CZ ARG A 7 -6.932 -6.426 1.686 1.00 1.00 C ATOM 106 NH1 ARG A 7 -6.718 -5.227 1.105 1.00 1.00 N ATOM 107 NH2 ARG A 7 -7.208 -6.505 2.976 1.00 1.00 N ATOM 0 H ARG A 7 -6.160 -9.647 -4.877 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.354 -10.887 -2.648 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.185 -9.613 -2.659 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.087 -8.124 -2.863 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -7.213 -9.656 -0.651 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.487 -9.468 -0.418 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -5.681 -7.011 -0.700 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -7.392 -7.161 -1.048 1.00 1.00 H new ATOM 0 HE ARG A 7 -7.036 -8.446 1.440 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -6.506 -5.174 0.109 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -6.769 -4.374 1.662 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -7.369 -7.415 3.408 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -7.260 -5.656 3.539 1.00 1.00 H new ATOM 120 N CYS A 8 -8.633 -7.970 -3.569 1.00 1.00 N ATOM 121 CA CYS A 8 -9.816 -7.130 -3.494 1.00 1.00 C ATOM 122 C CYS A 8 -11.002 -7.923 -4.046 1.00 1.00 C ATOM 123 O CYS A 8 -12.065 -7.967 -3.428 1.00 1.00 O ATOM 124 CB CYS A 8 -9.619 -5.806 -4.235 1.00 1.00 C ATOM 125 SG CYS A 8 -8.890 -4.464 -3.226 1.00 1.00 S ATOM 0 H CYS A 8 -7.872 -7.584 -4.128 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.010 -6.862 -2.455 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.978 -5.981 -5.099 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.584 -5.472 -4.616 1.00 1.00 H new ATOM 0 HG CYS A 8 -9.504 -4.398 -2.082 1.00 1.00 H new ATOM 130 N GLN A 9 -10.781 -8.529 -5.203 1.00 1.00 N ATOM 131 CA GLN A 9 -11.818 -9.316 -5.846 1.00 1.00 C ATOM 132 C GLN A 9 -12.289 -10.435 -4.914 1.00 1.00 C ATOM 133 O GLN A 9 -13.465 -10.497 -4.559 1.00 1.00 O ATOM 134 CB GLN A 9 -11.329 -9.882 -7.180 1.00 1.00 C ATOM 135 CG GLN A 9 -10.948 -8.761 -8.146 1.00 1.00 C ATOM 136 CD GLN A 9 -10.816 -9.288 -9.576 1.00 1.00 C ATOM 137 OE1 GLN A 9 -11.771 -9.724 -10.196 1.00 1.00 O ATOM 138 NE2 GLN A 9 -9.579 -9.225 -10.064 1.00 1.00 N ATOM 0 H GLN A 9 -9.898 -8.490 -5.712 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.666 -8.663 -6.056 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.468 -10.529 -7.011 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -12.109 -10.500 -7.624 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.703 -7.976 -8.113 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.006 -8.311 -7.832 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -8.824 -8.848 -9.492 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -9.387 -9.553 -11.010 1.00 1.00 H new ATOM 147 N LEU A 10 -11.346 -11.290 -4.546 1.00 1.00 N ATOM 148 CA LEU A 10 -11.651 -12.404 -3.663 1.00 1.00 C ATOM 149 C LEU A 10 -12.363 -11.879 -2.415 1.00 1.00 C ATOM 150 O LEU A 10 -13.172 -12.586 -1.814 1.00 1.00 O ATOM 151 CB LEU A 10 -10.384 -13.207 -3.357 1.00 1.00 C ATOM 152 CG LEU A 10 -9.847 -14.073 -4.498 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.415 -14.527 -4.214 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.779 -15.255 -4.773 1.00 1.00 C ATOM 0 H LEU A 10 -10.372 -11.234 -4.842 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.333 -13.101 -4.150 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.601 -12.511 -3.056 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.584 -13.852 -2.501 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.819 -13.467 -5.403 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.057 -15.141 -5.041 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.771 -13.654 -4.105 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.394 -15.110 -3.293 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.375 -15.855 -5.588 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -10.862 -15.870 -3.877 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.766 -14.884 -5.050 1.00 1.00 H new ATOM 166 N SER A 11 -12.038 -10.645 -2.062 1.00 1.00 N ATOM 167 CA SER A 11 -12.636 -10.017 -0.897 1.00 1.00 C ATOM 168 C SER A 11 -14.133 -9.801 -1.129 1.00 1.00 C ATOM 169 O SER A 11 -14.951 -10.118 -0.265 1.00 1.00 O ATOM 170 CB SER A 11 -11.953 -8.686 -0.574 1.00 1.00 C ATOM 171 OG SER A 11 -12.148 -8.300 0.779 1.00 1.00 O ATOM 0 H SER A 11 -11.367 -10.062 -2.563 1.00 1.00 H new ATOM 0 HA SER A 11 -12.498 -10.681 -0.044 1.00 1.00 H new ATOM 0 HB2 SER A 11 -10.885 -8.768 -0.777 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.343 -7.910 -1.232 1.00 1.00 H new ATOM 0 HG SER A 11 -11.695 -7.447 0.944 1.00 1.00 H new ATOM 177 N CYS A 12 -14.445 -9.264 -2.299 1.00 1.00 N ATOM 178 CA CYS A 12 -15.830 -9.002 -2.654 1.00 1.00 C ATOM 179 C CYS A 12 -16.537 -10.345 -2.856 1.00 1.00 C ATOM 180 O CYS A 12 -17.682 -10.516 -2.444 1.00 1.00 O ATOM 181 CB CYS A 12 -15.937 -8.110 -3.893 1.00 1.00 C ATOM 182 SG CYS A 12 -15.301 -6.408 -3.669 1.00 1.00 S ATOM 0 H CYS A 12 -13.764 -9.003 -3.012 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.317 -8.453 -1.848 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.393 -8.582 -4.711 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.983 -8.055 -4.195 1.00 1.00 H new ATOM 187 N ARG A 13 -15.822 -11.263 -3.493 1.00 1.00 N ATOM 188 CA ARG A 13 -16.367 -12.585 -3.756 1.00 1.00 C ATOM 189 C ARG A 13 -16.953 -13.180 -2.475 1.00 1.00 C ATOM 190 O ARG A 13 -17.821 -14.052 -2.532 1.00 1.00 O ATOM 191 CB ARG A 13 -15.289 -13.524 -4.298 1.00 1.00 C ATOM 192 CG ARG A 13 -15.917 -14.724 -5.011 1.00 1.00 C ATOM 193 CD ARG A 13 -15.824 -14.569 -6.532 1.00 1.00 C ATOM 194 NE ARG A 13 -17.079 -15.029 -7.164 1.00 1.00 N ATOM 195 CZ ARG A 13 -17.219 -15.266 -8.487 1.00 1.00 C ATOM 196 NH1 ARG A 13 -16.178 -15.086 -9.328 1.00 1.00 N ATOM 197 NH2 ARG A 13 -18.387 -15.675 -8.946 1.00 1.00 N ATOM 0 H ARG A 13 -14.872 -11.117 -3.834 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.152 -12.479 -4.504 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.644 -12.982 -4.989 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.659 -13.871 -3.479 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -15.412 -15.640 -4.704 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.961 -14.822 -4.715 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.639 -13.526 -6.789 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.982 -15.146 -6.914 1.00 1.00 H new ATOM 0 HE ARG A 13 -17.890 -15.177 -6.564 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.279 -14.769 -8.966 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -16.291 -15.267 -10.325 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -19.169 -15.808 -8.305 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -18.508 -15.858 -9.942 1.00 1.00 H new ATOM 210 N SER A 14 -16.458 -12.686 -1.350 1.00 1.00 N ATOM 211 CA SER A 14 -16.925 -13.158 -0.057 1.00 1.00 C ATOM 212 C SER A 14 -18.453 -13.104 0.000 1.00 1.00 C ATOM 213 O SER A 14 -19.095 -14.047 0.456 1.00 1.00 O ATOM 214 CB SER A 14 -16.321 -12.335 1.077 1.00 1.00 C ATOM 215 OG SER A 14 -16.745 -12.799 2.356 1.00 1.00 O ATOM 0 H SER A 14 -15.739 -11.964 -1.307 1.00 1.00 H new ATOM 0 HA SER A 14 -16.602 -14.191 0.068 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.233 -12.378 1.017 1.00 1.00 H new ATOM 0 HB3 SER A 14 -16.605 -11.289 0.958 1.00 1.00 H new ATOM 0 HG SER A 14 -16.336 -12.248 3.056 1.00 1.00 H new ATOM 221 N LEU A 15 -18.991 -11.989 -0.471 1.00 1.00 N ATOM 222 CA LEU A 15 -20.432 -11.798 -0.478 1.00 1.00 C ATOM 223 C LEU A 15 -21.043 -12.603 -1.629 1.00 1.00 C ATOM 224 O LEU A 15 -22.236 -12.897 -1.620 1.00 1.00 O ATOM 225 CB LEU A 15 -20.776 -10.307 -0.520 1.00 1.00 C ATOM 226 CG LEU A 15 -21.173 -9.674 0.811 1.00 1.00 C ATOM 227 CD1 LEU A 15 -21.314 -8.156 0.677 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.445 -10.320 1.368 1.00 1.00 C ATOM 0 H LEU A 15 -18.455 -11.208 -0.851 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.871 -12.176 0.445 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.915 -9.767 -0.914 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.594 -10.163 -1.226 1.00 1.00 H new ATOM 0 HG LEU A 15 -20.375 -9.861 1.529 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -21.597 -7.731 1.640 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -20.363 -7.729 0.357 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.082 -7.926 -0.062 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -22.706 -9.851 2.317 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -23.262 -10.185 0.659 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -22.273 -11.385 1.525 1.00 1.00 H new ATOM 240 N GLY A 16 -20.195 -12.934 -2.591 1.00 1.00 N ATOM 241 CA GLY A 16 -20.635 -13.698 -3.746 1.00 1.00 C ATOM 242 C GLY A 16 -20.513 -12.873 -5.028 1.00 1.00 C ATOM 243 O GLY A 16 -20.239 -13.418 -6.098 1.00 1.00 O ATOM 0 H GLY A 16 -19.205 -12.687 -2.595 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.038 -14.605 -3.835 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.670 -14.010 -3.607 1.00 1.00 H new ATOM 247 N LEU A 17 -20.718 -11.572 -4.881 1.00 1.00 N ATOM 248 CA LEU A 17 -20.632 -10.667 -6.013 1.00 1.00 C ATOM 249 C LEU A 17 -19.174 -10.553 -6.462 1.00 1.00 C ATOM 250 O LEU A 17 -18.289 -11.169 -5.869 1.00 1.00 O ATOM 251 CB LEU A 17 -21.280 -9.323 -5.675 1.00 1.00 C ATOM 252 CG LEU A 17 -20.444 -8.374 -4.814 1.00 1.00 C ATOM 253 CD1 LEU A 17 -21.158 -7.037 -4.620 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.076 -9.026 -3.480 1.00 1.00 C ATOM 0 H LEU A 17 -20.944 -11.123 -3.993 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.195 -11.061 -6.859 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.525 -8.815 -6.608 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.221 -9.515 -5.160 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.512 -8.167 -5.340 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.542 -6.381 -4.004 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.327 -6.570 -5.591 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -22.115 -7.204 -4.126 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.482 -8.331 -2.887 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.986 -9.281 -2.937 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.498 -9.931 -3.665 1.00 1.00 H new ATOM 266 N LEU A 18 -18.968 -9.759 -7.503 1.00 1.00 N ATOM 267 CA LEU A 18 -17.632 -9.556 -8.035 1.00 1.00 C ATOM 268 C LEU A 18 -17.153 -8.148 -7.676 1.00 1.00 C ATOM 269 O LEU A 18 -17.964 -7.255 -7.437 1.00 1.00 O ATOM 270 CB LEU A 18 -17.604 -9.851 -9.536 1.00 1.00 C ATOM 271 CG LEU A 18 -17.881 -8.665 -10.460 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.697 -8.404 -11.392 1.00 1.00 C ATOM 273 CD2 LEU A 18 -19.185 -8.864 -11.232 1.00 1.00 C ATOM 0 H LEU A 18 -19.704 -9.249 -7.992 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.930 -10.256 -7.582 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.625 -10.260 -9.787 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.338 -10.629 -9.747 1.00 1.00 H new ATOM 0 HG LEU A 18 -18.005 -7.775 -9.843 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.922 -7.555 -12.038 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.809 -8.184 -10.799 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -16.514 -9.287 -12.004 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -19.358 -8.006 -11.882 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -19.116 -9.768 -11.836 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -20.013 -8.960 -10.529 1.00 1.00 H new ATOM 285 N GLY A 19 -15.839 -7.992 -7.651 1.00 1.00 N ATOM 286 CA GLY A 19 -15.241 -6.708 -7.326 1.00 1.00 C ATOM 287 C GLY A 19 -13.931 -6.504 -8.089 1.00 1.00 C ATOM 288 O GLY A 19 -13.593 -7.290 -8.972 1.00 1.00 O ATOM 0 H GLY A 19 -15.169 -8.735 -7.851 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.937 -5.906 -7.571 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -15.054 -6.651 -6.254 1.00 1.00 H new ATOM 292 N LYS A 20 -13.227 -5.442 -7.719 1.00 1.00 N ATOM 293 CA LYS A 20 -11.962 -5.125 -8.356 1.00 1.00 C ATOM 294 C LYS A 20 -11.253 -4.030 -7.556 1.00 1.00 C ATOM 295 O LYS A 20 -11.873 -3.356 -6.736 1.00 1.00 O ATOM 296 CB LYS A 20 -12.178 -4.768 -9.829 1.00 1.00 C ATOM 297 CG LYS A 20 -12.329 -3.256 -10.009 1.00 1.00 C ATOM 298 CD LYS A 20 -13.583 -2.742 -9.300 1.00 1.00 C ATOM 299 CE LYS A 20 -14.594 -2.191 -10.307 1.00 1.00 C ATOM 300 NZ LYS A 20 -15.965 -2.620 -9.951 1.00 1.00 N ATOM 0 H LYS A 20 -13.510 -4.792 -6.986 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.307 -5.996 -8.355 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -11.336 -5.126 -10.421 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.069 -5.273 -10.203 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -11.449 -2.749 -9.612 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -12.383 -3.016 -11.071 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -14.038 -3.550 -8.727 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -13.310 -1.962 -8.590 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -14.541 -1.102 -10.327 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -14.346 -2.540 -11.309 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -16.634 -1.851 -10.157 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -16.221 -3.460 -10.508 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -16.004 -2.851 -8.938 1.00 1.00 H new ATOM 313 N CYS A 21 -9.962 -3.887 -7.823 1.00 1.00 N ATOM 314 CA CYS A 21 -9.162 -2.886 -7.137 1.00 1.00 C ATOM 315 C CYS A 21 -8.915 -1.727 -8.106 1.00 1.00 C ATOM 316 O CYS A 21 -8.163 -1.867 -9.068 1.00 1.00 O ATOM 317 CB CYS A 21 -7.855 -3.475 -6.604 1.00 1.00 C ATOM 318 SG CYS A 21 -6.395 -2.388 -6.785 1.00 1.00 S ATOM 0 H CYS A 21 -9.451 -4.448 -8.505 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.700 -2.520 -6.263 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -7.984 -3.714 -5.548 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.658 -4.414 -7.122 1.00 1.00 H new ATOM 0 HG CYS A 21 -6.276 -1.641 -5.728 1.00 1.00 H new ATOM 323 N ILE A 22 -9.560 -0.607 -7.812 1.00 1.00 N ATOM 324 CA ILE A 22 -9.419 0.573 -8.644 1.00 1.00 C ATOM 325 C ILE A 22 -8.370 1.501 -8.028 1.00 1.00 C ATOM 326 O ILE A 22 -8.615 2.117 -6.993 1.00 1.00 O ATOM 327 CB ILE A 22 -10.778 1.239 -8.864 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.849 0.203 -9.212 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.685 2.342 -9.919 1.00 1.00 C ATOM 330 CD1 ILE A 22 -11.545 -0.465 -10.553 1.00 1.00 C ATOM 0 H ILE A 22 -10.180 -0.493 -7.010 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.061 0.300 -9.637 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.080 1.712 -7.929 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.899 -0.552 -8.428 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -12.826 0.684 -9.254 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.665 2.799 -10.055 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -9.974 3.100 -9.591 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.349 1.914 -10.864 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.320 -1.197 -10.779 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -11.520 0.290 -11.338 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -10.578 -0.965 -10.499 1.00 1.00 H new ATOM 342 N GLY A 23 -7.227 1.571 -8.693 1.00 1.00 N ATOM 343 CA GLY A 23 -6.140 2.413 -8.221 1.00 1.00 C ATOM 344 C GLY A 23 -5.625 1.938 -6.862 1.00 1.00 C ATOM 345 O GLY A 23 -4.642 1.204 -6.788 1.00 1.00 O ATOM 0 H GLY A 23 -7.029 1.060 -9.553 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.326 2.402 -8.946 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.483 3.445 -8.143 1.00 1.00 H new ATOM 349 N VAL A 24 -6.314 2.376 -5.817 1.00 1.00 N ATOM 350 CA VAL A 24 -5.940 2.003 -4.463 1.00 1.00 C ATOM 351 C VAL A 24 -7.203 1.780 -3.632 1.00 1.00 C ATOM 352 O VAL A 24 -7.215 2.039 -2.430 1.00 1.00 O ATOM 353 CB VAL A 24 -5.011 3.064 -3.868 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.813 4.156 -3.156 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.989 2.429 -2.923 1.00 1.00 C ATOM 0 H VAL A 24 -7.129 2.986 -5.881 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.384 1.066 -4.464 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.464 3.530 -4.688 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -5.130 4.898 -2.742 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.484 4.638 -3.868 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.398 3.711 -2.350 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.341 3.204 -2.514 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.510 1.925 -2.109 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.387 1.705 -3.472 1.00 1.00 H new ATOM 365 N LYS A 25 -8.240 1.302 -4.305 1.00 1.00 N ATOM 366 CA LYS A 25 -9.507 1.040 -3.644 1.00 1.00 C ATOM 367 C LYS A 25 -10.128 -0.228 -4.226 1.00 1.00 C ATOM 368 O LYS A 25 -9.967 -0.514 -5.411 1.00 1.00 O ATOM 369 CB LYS A 25 -10.418 2.266 -3.728 1.00 1.00 C ATOM 370 CG LYS A 25 -11.152 2.496 -2.406 1.00 1.00 C ATOM 371 CD LYS A 25 -12.135 3.663 -2.520 1.00 1.00 C ATOM 372 CE LYS A 25 -11.418 5.003 -2.335 1.00 1.00 C ATOM 373 NZ LYS A 25 -12.145 5.849 -1.363 1.00 1.00 N ATOM 0 H LYS A 25 -8.228 1.089 -5.302 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.352 0.859 -2.580 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.826 3.147 -3.977 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.142 2.131 -4.531 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -11.688 1.591 -2.121 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -10.430 2.700 -1.616 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -12.623 3.639 -3.495 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -12.918 3.559 -1.769 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -10.399 4.832 -1.987 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -11.346 5.519 -3.292 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -11.646 6.754 -1.249 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -13.109 6.027 -1.710 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -12.192 5.362 -0.446 1.00 1.00 H new ATOM 386 N CYS A 26 -10.828 -0.954 -3.365 1.00 1.00 N ATOM 387 CA CYS A 26 -11.476 -2.185 -3.781 1.00 1.00 C ATOM 388 C CYS A 26 -12.987 -1.949 -3.807 1.00 1.00 C ATOM 389 O CYS A 26 -13.548 -1.395 -2.863 1.00 1.00 O ATOM 390 CB CYS A 26 -11.096 -3.356 -2.872 1.00 1.00 C ATOM 391 SG CYS A 26 -9.303 -3.546 -2.570 1.00 1.00 S ATOM 0 H CYS A 26 -10.960 -0.713 -2.383 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.137 -2.459 -4.780 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -11.600 -3.231 -1.914 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.475 -4.278 -3.314 1.00 1.00 H new ATOM 0 HG CYS A 26 -8.764 -4.201 -3.555 1.00 1.00 H new ATOM 396 N GLU A 27 -13.602 -2.380 -4.899 1.00 1.00 N ATOM 397 CA GLU A 27 -15.038 -2.222 -5.061 1.00 1.00 C ATOM 398 C GLU A 27 -15.694 -3.580 -5.315 1.00 1.00 C ATOM 399 O GLU A 27 -15.025 -4.534 -5.712 1.00 1.00 O ATOM 400 CB GLU A 27 -15.356 -1.239 -6.190 1.00 1.00 C ATOM 401 CG GLU A 27 -16.525 -0.329 -5.808 1.00 1.00 C ATOM 402 CD GLU A 27 -17.062 0.413 -7.032 1.00 1.00 C ATOM 403 OE1 GLU A 27 -16.344 0.560 -8.033 1.00 1.00 O ATOM 404 OE2 GLU A 27 -18.271 0.847 -6.920 1.00 1.00 O ATOM 0 H GLU A 27 -13.132 -2.838 -5.680 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.447 -1.810 -4.139 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -14.476 -0.634 -6.410 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.600 -1.789 -7.099 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -17.322 -0.923 -5.359 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.201 0.390 -5.056 1.00 1.00 H new ATOM 412 N CYS A 28 -16.998 -3.625 -5.074 1.00 1.00 N ATOM 413 CA CYS A 28 -17.753 -4.849 -5.273 1.00 1.00 C ATOM 414 C CYS A 28 -19.064 -4.497 -5.977 1.00 1.00 C ATOM 415 O CYS A 28 -19.655 -3.452 -5.710 1.00 1.00 O ATOM 416 CB CYS A 28 -17.994 -5.586 -3.953 1.00 1.00 C ATOM 417 SG CYS A 28 -16.500 -5.820 -2.922 1.00 1.00 S ATOM 0 H CYS A 28 -17.549 -2.833 -4.743 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.180 -5.535 -5.897 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.735 -5.034 -3.375 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.424 -6.563 -4.172 1.00 1.00 H new ATOM 422 N VAL A 29 -19.481 -5.390 -6.863 1.00 1.00 N ATOM 423 CA VAL A 29 -20.713 -5.186 -7.608 1.00 1.00 C ATOM 424 C VAL A 29 -21.203 -6.529 -8.152 1.00 1.00 C ATOM 425 O VAL A 29 -20.401 -7.400 -8.479 1.00 1.00 O ATOM 426 CB VAL A 29 -20.495 -4.140 -8.703 1.00 1.00 C ATOM 427 CG1 VAL A 29 -20.275 -2.751 -8.101 1.00 1.00 C ATOM 428 CG2 VAL A 29 -19.327 -4.534 -9.611 1.00 1.00 C ATOM 0 H VAL A 29 -18.988 -6.256 -7.082 1.00 1.00 H new ATOM 0 HA VAL A 29 -21.494 -4.796 -6.956 1.00 1.00 H new ATOM 0 HB VAL A 29 -21.398 -4.101 -9.313 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -20.123 -2.027 -8.902 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -21.149 -2.466 -7.515 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -19.396 -2.769 -7.456 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -19.193 -3.774 -10.381 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -18.416 -4.615 -9.018 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -19.540 -5.494 -10.082 1.00 1.00 H new ATOM 438 N LYS A 30 -22.520 -6.654 -8.231 1.00 1.00 N ATOM 439 CA LYS A 30 -23.127 -7.875 -8.730 1.00 1.00 C ATOM 440 C LYS A 30 -22.893 -7.977 -10.240 1.00 1.00 C ATOM 441 O LYS A 30 -22.325 -7.071 -10.846 1.00 1.00 O ATOM 442 CB LYS A 30 -24.602 -7.943 -8.332 1.00 1.00 C ATOM 443 CG LYS A 30 -24.946 -9.307 -7.733 1.00 1.00 C ATOM 444 CD LYS A 30 -24.857 -9.272 -6.204 1.00 1.00 C ATOM 445 CE LYS A 30 -26.175 -9.717 -5.568 1.00 1.00 C ATOM 446 NZ LYS A 30 -26.216 -11.188 -5.432 1.00 1.00 N ATOM 0 H LYS A 30 -23.183 -5.929 -7.957 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.657 -8.746 -8.274 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.824 -7.158 -7.609 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -25.227 -7.757 -9.206 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -25.952 -9.598 -8.036 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -24.264 -10.062 -8.124 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -24.049 -9.922 -5.868 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -24.612 -8.263 -5.873 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -26.287 -9.252 -4.588 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -27.012 -9.379 -6.179 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -27.118 -11.472 -4.998 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -26.131 -11.626 -6.371 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -25.428 -11.503 -4.830 1.00 1.00 H new