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 -121:sc= -22.4! USER MOD Set 1.2: A 8 CYS SG : rot -45:sc= -29! USER MOD Set 1.3: A 21 CYS SG : rot 114:sc= -22.6! USER MOD Set 1.4: A 26 CYS SG : rot -58:sc= -17.4! USER MOD Single : A 4 ASN : amide:sc= -0.743 K(o=-0.74,f=-2.8!) USER MOD Single : A 9 GLN : amide:sc= -3.43! K(o=-3.4!,f=-0.48) 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+ 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+ -115:sc= -0.248 (180deg=-0.919) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -2.783 -2.112 -3.341 1.00 1.00 N ATOM 32 CA CYS A 3 -4.021 -2.857 -3.214 1.00 1.00 C ATOM 33 C CYS A 3 -3.965 -4.052 -4.169 1.00 1.00 C ATOM 34 O CYS A 3 -3.790 -3.878 -5.375 1.00 1.00 O ATOM 35 CB CYS A 3 -5.244 -1.975 -3.478 1.00 1.00 C ATOM 36 SG CYS A 3 -6.675 -2.844 -4.214 1.00 1.00 S ATOM 0 HA CYS A 3 -4.127 -3.215 -2.190 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.557 -1.522 -2.537 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.951 -1.161 -4.142 1.00 1.00 H new ATOM 0 HG CYS A 3 -6.977 -2.295 -5.353 1.00 1.00 H new ATOM 41 N ASN A 4 -4.113 -5.236 -3.594 1.00 1.00 N ATOM 42 CA ASN A 4 -4.082 -6.458 -4.380 1.00 1.00 C ATOM 43 C ASN A 4 -5.431 -6.651 -5.073 1.00 1.00 C ATOM 44 O ASN A 4 -6.481 -6.537 -4.440 1.00 1.00 O ATOM 45 CB ASN A 4 -3.826 -7.678 -3.491 1.00 1.00 C ATOM 46 CG ASN A 4 -2.353 -8.083 -3.524 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.578 -7.641 -4.357 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.007 -8.947 -2.573 1.00 1.00 N ATOM 0 H ASN A 4 -4.255 -5.375 -2.594 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.277 -6.368 -5.110 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.122 -7.454 -2.466 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.443 -8.512 -3.826 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.044 -9.278 -2.511 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.704 -9.278 -1.906 1.00 1.00 H new ATOM 55 N LEU A 5 -5.361 -6.940 -6.364 1.00 1.00 N ATOM 56 CA LEU A 5 -6.567 -7.150 -7.150 1.00 1.00 C ATOM 57 C LEU A 5 -7.306 -8.379 -6.622 1.00 1.00 C ATOM 58 O LEU A 5 -8.440 -8.274 -6.157 1.00 1.00 O ATOM 59 CB LEU A 5 -6.227 -7.227 -8.640 1.00 1.00 C ATOM 60 CG LEU A 5 -6.247 -5.901 -9.403 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.681 -5.415 -9.621 1.00 1.00 C ATOM 62 CD2 LEU A 5 -5.388 -4.849 -8.698 1.00 1.00 C ATOM 0 H LEU A 5 -4.490 -7.034 -6.886 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.244 -6.302 -7.045 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -5.236 -7.668 -8.744 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -6.930 -7.909 -9.118 1.00 1.00 H new ATOM 0 HG LEU A 5 -5.810 -6.068 -10.387 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -7.666 -4.471 -10.165 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -8.233 -6.158 -10.197 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -8.167 -5.270 -8.656 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -5.420 -3.916 -9.261 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -5.773 -4.679 -7.693 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -4.358 -5.201 -8.637 1.00 1.00 H new ATOM 74 N ARG A 6 -6.636 -9.519 -6.713 1.00 1.00 N ATOM 75 CA ARG A 6 -7.215 -10.767 -6.251 1.00 1.00 C ATOM 76 C ARG A 6 -7.793 -10.597 -4.844 1.00 1.00 C ATOM 77 O ARG A 6 -8.849 -11.146 -4.532 1.00 1.00 O ATOM 78 CB ARG A 6 -6.172 -11.886 -6.231 1.00 1.00 C ATOM 79 CG ARG A 6 -6.242 -12.723 -7.511 1.00 1.00 C ATOM 80 CD ARG A 6 -5.032 -12.456 -8.408 1.00 1.00 C ATOM 81 NE ARG A 6 -5.251 -13.047 -9.746 1.00 1.00 N ATOM 82 CZ ARG A 6 -4.258 -13.436 -10.575 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.967 -13.292 -10.210 1.00 1.00 N ATOM 84 NH2 ARG A 6 -4.570 -13.954 -11.748 1.00 1.00 N ATOM 0 H ARG A 6 -5.696 -9.603 -7.101 1.00 1.00 H new ATOM 0 HA ARG A 6 -8.010 -11.038 -6.945 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.175 -11.457 -6.126 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.336 -12.526 -5.364 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -6.283 -13.782 -7.255 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -7.159 -12.490 -8.052 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.867 -11.382 -8.499 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -4.135 -12.880 -7.957 1.00 1.00 H new ATOM 0 HE ARG A 6 -6.213 -13.169 -10.063 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.736 -12.887 -9.303 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.222 -13.588 -10.841 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -5.549 -14.055 -12.017 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.832 -14.253 -12.386 1.00 1.00 H new ATOM 97 N ARG A 7 -7.077 -9.832 -4.034 1.00 1.00 N ATOM 98 CA ARG A 7 -7.506 -9.580 -2.669 1.00 1.00 C ATOM 99 C ARG A 7 -8.852 -8.852 -2.660 1.00 1.00 C ATOM 100 O ARG A 7 -9.817 -9.328 -2.061 1.00 1.00 O ATOM 101 CB ARG A 7 -6.476 -8.739 -1.913 1.00 1.00 C ATOM 102 CG ARG A 7 -5.370 -9.622 -1.331 1.00 1.00 C ATOM 103 CD ARG A 7 -4.778 -8.996 -0.068 1.00 1.00 C ATOM 104 NE ARG A 7 -4.903 -9.936 1.067 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.054 -10.959 1.299 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.010 -11.183 0.475 1.00 1.00 N ATOM 107 NH2 ARG A 7 -4.263 -11.739 2.344 1.00 1.00 N ATOM 0 H ARG A 7 -6.202 -9.378 -4.297 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.607 -10.545 -2.172 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -6.040 -8.000 -2.585 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.968 -8.189 -1.111 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -5.771 -10.608 -1.099 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -4.585 -9.764 -2.073 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -3.729 -8.748 -0.232 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -5.294 -8.064 0.162 1.00 1.00 H new ATOM 0 HE ARG A 7 -5.679 -9.803 1.715 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -2.857 -10.577 -0.331 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.373 -11.959 0.658 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -5.056 -11.564 2.961 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -3.631 -12.517 2.534 1.00 1.00 H new ATOM 120 N CYS A 8 -8.877 -7.711 -3.332 1.00 1.00 N ATOM 121 CA CYS A 8 -10.087 -6.914 -3.409 1.00 1.00 C ATOM 122 C CYS A 8 -11.167 -7.744 -4.107 1.00 1.00 C ATOM 123 O CYS A 8 -12.304 -7.807 -3.644 1.00 1.00 O ATOM 124 CB CYS A 8 -9.843 -5.580 -4.120 1.00 1.00 C ATOM 125 SG CYS A 8 -9.315 -4.212 -3.026 1.00 1.00 S ATOM 0 H CYS A 8 -8.077 -7.320 -3.829 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.421 -6.658 -2.403 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -9.083 -5.727 -4.887 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.759 -5.284 -4.632 1.00 1.00 H new ATOM 0 HG CYS A 8 -10.056 -4.200 -1.958 1.00 1.00 H new ATOM 130 N GLN A 9 -10.770 -8.362 -5.211 1.00 1.00 N ATOM 131 CA GLN A 9 -11.689 -9.187 -5.978 1.00 1.00 C ATOM 132 C GLN A 9 -12.248 -10.312 -5.104 1.00 1.00 C ATOM 133 O GLN A 9 -13.455 -10.388 -4.882 1.00 1.00 O ATOM 134 CB GLN A 9 -11.008 -9.748 -7.228 1.00 1.00 C ATOM 135 CG GLN A 9 -11.490 -9.024 -8.487 1.00 1.00 C ATOM 136 CD GLN A 9 -10.334 -8.801 -9.465 1.00 1.00 C ATOM 137 OE1 GLN A 9 -10.179 -9.499 -10.454 1.00 1.00 O ATOM 138 NE2 GLN A 9 -9.536 -7.789 -9.135 1.00 1.00 N ATOM 0 H GLN A 9 -9.825 -8.308 -5.592 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.520 -8.563 -6.307 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -9.927 -9.643 -7.135 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -11.219 -10.814 -7.314 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -12.273 -9.609 -8.970 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -11.931 -8.065 -8.214 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.724 -7.245 -8.293 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -8.737 -7.557 -9.724 1.00 1.00 H new ATOM 147 N LEU A 10 -11.343 -11.156 -4.632 1.00 1.00 N ATOM 148 CA LEU A 10 -11.731 -12.273 -3.788 1.00 1.00 C ATOM 149 C LEU A 10 -12.538 -11.752 -2.598 1.00 1.00 C ATOM 150 O LEU A 10 -13.406 -12.452 -2.078 1.00 1.00 O ATOM 151 CB LEU A 10 -10.502 -13.091 -3.385 1.00 1.00 C ATOM 152 CG LEU A 10 -9.670 -12.528 -2.231 1.00 1.00 C ATOM 153 CD1 LEU A 10 -10.460 -12.561 -0.921 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.332 -13.260 -2.111 1.00 1.00 C ATOM 0 H LEU A 10 -10.342 -11.089 -4.818 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.377 -12.958 -4.337 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -10.831 -14.094 -3.114 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -9.856 -13.192 -4.257 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.447 -11.483 -2.448 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -9.847 -12.156 -0.116 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -11.364 -11.961 -1.026 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -10.733 -13.590 -0.686 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.761 -12.840 -1.283 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.512 -14.319 -1.927 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -7.769 -13.143 -3.037 1.00 1.00 H new ATOM 166 N SER A 11 -12.227 -10.526 -2.204 1.00 1.00 N ATOM 167 CA SER A 11 -12.914 -9.902 -1.085 1.00 1.00 C ATOM 168 C SER A 11 -14.414 -9.811 -1.378 1.00 1.00 C ATOM 169 O SER A 11 -15.232 -10.318 -0.613 1.00 1.00 O ATOM 170 CB SER A 11 -12.345 -8.513 -0.794 1.00 1.00 C ATOM 171 OG SER A 11 -11.666 -8.467 0.454 1.00 1.00 O ATOM 0 H SER A 11 -11.508 -9.948 -2.639 1.00 1.00 H new ATOM 0 HA SER A 11 -12.759 -10.520 -0.201 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.658 -8.228 -1.591 1.00 1.00 H new ATOM 0 HB3 SER A 11 -13.154 -7.782 -0.794 1.00 1.00 H new ATOM 0 HG SER A 11 -11.316 -7.564 0.603 1.00 1.00 H new ATOM 177 N CYS A 12 -14.728 -9.158 -2.488 1.00 1.00 N ATOM 178 CA CYS A 12 -16.115 -8.994 -2.891 1.00 1.00 C ATOM 179 C CYS A 12 -16.702 -10.380 -3.167 1.00 1.00 C ATOM 180 O CYS A 12 -17.798 -10.695 -2.704 1.00 1.00 O ATOM 181 CB CYS A 12 -16.244 -8.067 -4.102 1.00 1.00 C ATOM 182 SG CYS A 12 -15.516 -6.404 -3.876 1.00 1.00 S ATOM 0 H CYS A 12 -14.047 -8.737 -3.120 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.677 -8.517 -2.088 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.768 -8.543 -4.959 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -17.301 -7.956 -4.346 1.00 1.00 H new ATOM 187 N ARG A 13 -15.950 -11.168 -3.921 1.00 1.00 N ATOM 188 CA ARG A 13 -16.383 -12.511 -4.264 1.00 1.00 C ATOM 189 C ARG A 13 -16.767 -13.284 -3.000 1.00 1.00 C ATOM 190 O ARG A 13 -17.585 -14.201 -3.053 1.00 1.00 O ATOM 191 CB ARG A 13 -15.283 -13.272 -5.006 1.00 1.00 C ATOM 192 CG ARG A 13 -15.863 -14.453 -5.787 1.00 1.00 C ATOM 193 CD ARG A 13 -14.751 -15.301 -6.404 1.00 1.00 C ATOM 194 NE ARG A 13 -14.230 -14.643 -7.623 1.00 1.00 N ATOM 195 CZ ARG A 13 -14.743 -14.824 -8.859 1.00 1.00 C ATOM 196 NH1 ARG A 13 -15.796 -15.647 -9.051 1.00 1.00 N ATOM 197 NH2 ARG A 13 -14.199 -14.185 -9.880 1.00 1.00 N ATOM 0 H ARG A 13 -15.043 -10.902 -4.304 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.251 -12.423 -4.917 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.767 -12.598 -5.690 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.541 -13.632 -4.293 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.470 -15.069 -5.124 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.523 -14.085 -6.573 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -13.945 -15.440 -5.683 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -15.132 -16.292 -6.650 1.00 1.00 H new ATOM 0 HE ARG A 13 -13.434 -14.013 -7.523 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -16.211 -16.138 -8.259 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -16.177 -15.778 -9.988 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -13.403 -13.566 -9.728 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -14.575 -14.311 -10.820 1.00 1.00 H new ATOM 210 N SER A 14 -16.156 -12.886 -1.894 1.00 1.00 N ATOM 211 CA SER A 14 -16.422 -13.531 -0.618 1.00 1.00 C ATOM 212 C SER A 14 -17.929 -13.549 -0.346 1.00 1.00 C ATOM 213 O SER A 14 -18.495 -14.600 -0.053 1.00 1.00 O ATOM 214 CB SER A 14 -15.684 -12.822 0.517 1.00 1.00 C ATOM 215 OG SER A 14 -15.397 -13.707 1.596 1.00 1.00 O ATOM 0 H SER A 14 -15.478 -12.125 -1.854 1.00 1.00 H new ATOM 0 HA SER A 14 -16.057 -14.557 -0.667 1.00 1.00 H new ATOM 0 HB2 SER A 14 -14.754 -12.398 0.137 1.00 1.00 H new ATOM 0 HB3 SER A 14 -16.288 -11.991 0.880 1.00 1.00 H new ATOM 0 HG SER A 14 -14.924 -13.219 2.302 1.00 1.00 H new ATOM 221 N LEU A 15 -18.531 -12.375 -0.453 1.00 1.00 N ATOM 222 CA LEU A 15 -19.960 -12.243 -0.224 1.00 1.00 C ATOM 223 C LEU A 15 -20.719 -12.784 -1.435 1.00 1.00 C ATOM 224 O LEU A 15 -21.912 -13.073 -1.348 1.00 1.00 O ATOM 225 CB LEU A 15 -20.313 -10.797 0.127 1.00 1.00 C ATOM 226 CG LEU A 15 -21.441 -10.614 1.145 1.00 1.00 C ATOM 227 CD1 LEU A 15 -20.889 -10.161 2.497 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.510 -9.656 0.612 1.00 1.00 C ATOM 0 H LEU A 15 -18.056 -11.506 -0.695 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.265 -12.840 0.635 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.418 -10.308 0.513 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -20.590 -10.278 -0.791 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.922 -11.580 1.300 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -21.711 -10.038 3.203 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -20.194 -10.910 2.876 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -20.368 -9.211 2.378 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -23.300 -9.543 1.354 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -22.060 -8.684 0.411 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -22.932 -10.058 -0.309 1.00 1.00 H new ATOM 240 N GLY A 16 -19.998 -12.906 -2.542 1.00 1.00 N ATOM 241 CA GLY A 16 -20.589 -13.406 -3.770 1.00 1.00 C ATOM 242 C GLY A 16 -20.472 -12.378 -4.895 1.00 1.00 C ATOM 243 O GLY A 16 -20.310 -12.740 -6.059 1.00 1.00 O ATOM 0 H GLY A 16 -19.009 -12.666 -2.612 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.094 -14.331 -4.065 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.639 -13.647 -3.601 1.00 1.00 H new ATOM 247 N LEU A 17 -20.557 -11.113 -4.508 1.00 1.00 N ATOM 248 CA LEU A 17 -20.461 -10.027 -5.470 1.00 1.00 C ATOM 249 C LEU A 17 -19.030 -9.953 -6.007 1.00 1.00 C ATOM 250 O LEU A 17 -18.093 -10.399 -5.348 1.00 1.00 O ATOM 251 CB LEU A 17 -20.955 -8.718 -4.850 1.00 1.00 C ATOM 252 CG LEU A 17 -22.189 -8.091 -5.503 1.00 1.00 C ATOM 253 CD1 LEU A 17 -23.465 -8.486 -4.756 1.00 1.00 C ATOM 254 CD2 LEU A 17 -22.039 -6.574 -5.619 1.00 1.00 C ATOM 0 H LEU A 17 -20.691 -10.816 -3.542 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.112 -10.214 -6.324 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.177 -8.898 -3.798 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -20.142 -7.993 -4.885 1.00 1.00 H new ATOM 0 HG LEU A 17 -22.274 -8.483 -6.516 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -24.327 -8.027 -5.240 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -23.575 -9.570 -4.771 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -23.403 -8.142 -3.724 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -22.930 -6.155 -6.086 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -21.914 -6.144 -4.625 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -21.166 -6.340 -6.228 1.00 1.00 H new ATOM 266 N LEU A 18 -18.910 -9.384 -7.198 1.00 1.00 N ATOM 267 CA LEU A 18 -17.610 -9.245 -7.831 1.00 1.00 C ATOM 268 C LEU A 18 -16.862 -8.070 -7.199 1.00 1.00 C ATOM 269 O LEU A 18 -17.463 -7.245 -6.513 1.00 1.00 O ATOM 270 CB LEU A 18 -17.762 -9.133 -9.351 1.00 1.00 C ATOM 271 CG LEU A 18 -17.845 -7.712 -9.911 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.530 -7.311 -10.582 1.00 1.00 C ATOM 273 CD2 LEU A 18 -19.040 -7.566 -10.857 1.00 1.00 C ATOM 0 H LEU A 18 -19.691 -9.014 -7.740 1.00 1.00 H new ATOM 0 HA LEU A 18 -17.006 -10.136 -7.660 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.918 -9.639 -9.819 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.661 -9.673 -9.648 1.00 1.00 H new ATOM 0 HG LEU A 18 -18.005 -7.025 -9.081 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.615 -6.297 -10.972 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.722 -7.353 -9.852 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -16.315 -7.998 -11.401 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -19.077 -6.547 -11.242 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.934 -8.264 -11.688 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.961 -7.783 -10.316 1.00 1.00 H new ATOM 285 N GLY A 19 -15.562 -8.029 -7.453 1.00 1.00 N ATOM 286 CA GLY A 19 -14.728 -6.968 -6.919 1.00 1.00 C ATOM 287 C GLY A 19 -13.855 -6.350 -8.014 1.00 1.00 C ATOM 288 O GLY A 19 -13.631 -6.965 -9.055 1.00 1.00 O ATOM 0 H GLY A 19 -15.066 -8.715 -8.022 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.356 -6.197 -6.472 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.095 -7.364 -6.125 1.00 1.00 H new ATOM 292 N LYS A 20 -13.392 -5.138 -7.743 1.00 1.00 N ATOM 293 CA LYS A 20 -12.551 -4.430 -8.693 1.00 1.00 C ATOM 294 C LYS A 20 -11.666 -3.435 -7.940 1.00 1.00 C ATOM 295 O LYS A 20 -12.160 -2.448 -7.393 1.00 1.00 O ATOM 296 CB LYS A 20 -13.405 -3.788 -9.788 1.00 1.00 C ATOM 297 CG LYS A 20 -12.707 -3.873 -11.149 1.00 1.00 C ATOM 298 CD LYS A 20 -12.431 -5.328 -11.534 1.00 1.00 C ATOM 299 CE LYS A 20 -13.149 -5.695 -12.832 1.00 1.00 C ATOM 300 NZ LYS A 20 -12.208 -5.646 -13.976 1.00 1.00 N ATOM 0 H LYS A 20 -13.583 -4.629 -6.880 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.885 -5.124 -9.206 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -14.372 -4.288 -9.840 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.598 -2.745 -9.539 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.329 -3.403 -11.911 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -11.770 -3.318 -11.116 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.358 -5.480 -11.652 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -12.760 -5.989 -10.732 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -13.577 -6.694 -12.748 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -13.977 -5.007 -13.004 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -12.711 -5.898 -14.851 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -11.819 -4.686 -14.065 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -11.432 -6.320 -13.817 1.00 1.00 H new ATOM 313 N CYS A 21 -10.374 -3.726 -7.935 1.00 1.00 N ATOM 314 CA CYS A 21 -9.414 -2.869 -7.259 1.00 1.00 C ATOM 315 C CYS A 21 -9.062 -1.711 -8.194 1.00 1.00 C ATOM 316 O CYS A 21 -8.071 -1.772 -8.919 1.00 1.00 O ATOM 317 CB CYS A 21 -8.173 -3.645 -6.820 1.00 1.00 C ATOM 318 SG CYS A 21 -7.157 -2.812 -5.547 1.00 1.00 S ATOM 0 H CYS A 21 -9.968 -4.544 -8.389 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.857 -2.475 -6.344 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.486 -4.616 -6.437 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.551 -3.833 -7.695 1.00 1.00 H new ATOM 0 HG CYS A 21 -7.189 -3.503 -4.446 1.00 1.00 H new ATOM 323 N ILE A 22 -9.895 -0.680 -8.150 1.00 1.00 N ATOM 324 CA ILE A 22 -9.686 0.486 -8.985 1.00 1.00 C ATOM 325 C ILE A 22 -8.584 1.351 -8.371 1.00 1.00 C ATOM 326 O ILE A 22 -8.741 1.877 -7.270 1.00 1.00 O ATOM 327 CB ILE A 22 -11.002 1.231 -9.204 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.711 0.732 -10.465 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.779 2.744 -9.233 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.840 -0.236 -10.111 1.00 1.00 C ATOM 0 H ILE A 22 -10.716 -0.631 -7.547 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.347 0.190 -9.978 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.658 1.019 -8.360 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.114 1.579 -11.020 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.993 0.236 -11.118 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.732 3.249 -9.390 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.349 3.067 -8.285 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.097 2.996 -10.045 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -13.328 -0.576 -11.025 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -12.430 -1.094 -9.578 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -13.568 0.271 -9.478 1.00 1.00 H new ATOM 342 N GLY A 23 -7.491 1.476 -9.111 1.00 1.00 N ATOM 343 CA GLY A 23 -6.363 2.268 -8.653 1.00 1.00 C ATOM 344 C GLY A 23 -5.738 1.659 -7.396 1.00 1.00 C ATOM 345 O GLY A 23 -4.740 0.943 -7.480 1.00 1.00 O ATOM 0 H GLY A 23 -7.364 1.041 -10.025 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.614 2.330 -9.442 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.691 3.286 -8.444 1.00 1.00 H new ATOM 349 N VAL A 24 -6.349 1.966 -6.262 1.00 1.00 N ATOM 350 CA VAL A 24 -5.863 1.458 -4.990 1.00 1.00 C ATOM 351 C VAL A 24 -7.039 1.316 -4.021 1.00 1.00 C ATOM 352 O VAL A 24 -6.877 1.481 -2.814 1.00 1.00 O ATOM 353 CB VAL A 24 -4.753 2.363 -4.453 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.317 3.412 -3.492 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.652 1.539 -3.782 1.00 1.00 C ATOM 0 H VAL A 24 -7.176 2.560 -6.197 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.423 0.469 -5.117 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.310 2.889 -5.299 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.507 4.042 -3.125 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.048 4.029 -4.015 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -5.798 2.913 -2.651 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -2.875 2.206 -3.409 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.075 0.974 -2.951 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.221 0.849 -4.507 1.00 1.00 H new ATOM 365 N LYS A 25 -8.199 1.013 -4.587 1.00 1.00 N ATOM 366 CA LYS A 25 -9.401 0.847 -3.789 1.00 1.00 C ATOM 367 C LYS A 25 -10.246 -0.283 -4.375 1.00 1.00 C ATOM 368 O LYS A 25 -10.460 -0.338 -5.585 1.00 1.00 O ATOM 369 CB LYS A 25 -10.153 2.175 -3.669 1.00 1.00 C ATOM 370 CG LYS A 25 -9.742 2.925 -2.400 1.00 1.00 C ATOM 371 CD LYS A 25 -10.568 4.201 -2.224 1.00 1.00 C ATOM 372 CE LYS A 25 -12.014 3.872 -1.849 1.00 1.00 C ATOM 373 NZ LYS A 25 -12.646 5.021 -1.166 1.00 1.00 N ATOM 0 H LYS A 25 -8.331 0.878 -5.589 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.143 0.558 -2.770 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.949 2.793 -4.543 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.227 1.989 -3.654 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -9.875 2.279 -1.532 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.683 3.177 -2.450 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -10.121 4.824 -1.449 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -10.551 4.780 -3.148 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -12.580 3.618 -2.746 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -12.037 2.997 -1.199 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -13.627 4.781 -0.918 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -12.115 5.245 -0.300 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -12.641 5.847 -1.798 1.00 1.00 H new ATOM 386 N CYS A 26 -10.702 -1.156 -3.490 1.00 1.00 N ATOM 387 CA CYS A 26 -11.519 -2.284 -3.905 1.00 1.00 C ATOM 388 C CYS A 26 -12.924 -1.770 -4.219 1.00 1.00 C ATOM 389 O CYS A 26 -13.427 -0.873 -3.544 1.00 1.00 O ATOM 390 CB CYS A 26 -11.538 -3.387 -2.846 1.00 1.00 C ATOM 391 SG CYS A 26 -9.925 -3.715 -2.048 1.00 1.00 S ATOM 0 H CYS A 26 -10.522 -1.106 -2.487 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.091 -2.737 -4.800 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -12.260 -3.118 -2.075 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.893 -4.308 -3.308 1.00 1.00 H new ATOM 0 HG CYS A 26 -9.048 -4.029 -2.955 1.00 1.00 H new ATOM 396 N GLU A 27 -13.520 -2.357 -5.247 1.00 1.00 N ATOM 397 CA GLU A 27 -14.858 -1.970 -5.660 1.00 1.00 C ATOM 398 C GLU A 27 -15.722 -3.212 -5.893 1.00 1.00 C ATOM 399 O GLU A 27 -15.423 -4.025 -6.768 1.00 1.00 O ATOM 400 CB GLU A 27 -14.812 -1.091 -6.911 1.00 1.00 C ATOM 401 CG GLU A 27 -15.860 0.019 -6.835 1.00 1.00 C ATOM 402 CD GLU A 27 -15.255 1.304 -6.266 1.00 1.00 C ATOM 403 OE1 GLU A 27 -14.964 2.240 -7.025 1.00 1.00 O ATOM 404 OE2 GLU A 27 -15.091 1.309 -4.987 1.00 1.00 O ATOM 0 H GLU A 27 -13.100 -3.099 -5.807 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.309 -1.383 -4.860 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.819 -0.653 -7.017 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -14.987 -1.702 -7.797 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -16.264 0.212 -7.829 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.692 -0.304 -6.210 1.00 1.00 H new ATOM 412 N CYS A 28 -16.776 -3.319 -5.098 1.00 1.00 N ATOM 413 CA CYS A 28 -17.684 -4.446 -5.207 1.00 1.00 C ATOM 414 C CYS A 28 -18.812 -4.064 -6.167 1.00 1.00 C ATOM 415 O CYS A 28 -19.404 -2.993 -6.040 1.00 1.00 O ATOM 416 CB CYS A 28 -18.221 -4.876 -3.840 1.00 1.00 C ATOM 417 SG CYS A 28 -16.953 -5.516 -2.685 1.00 1.00 S ATOM 0 H CYS A 28 -17.021 -2.642 -4.375 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.148 -5.309 -5.602 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.718 -4.024 -3.376 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.979 -5.645 -3.988 1.00 1.00 H new ATOM 422 N VAL A 29 -19.077 -4.960 -7.109 1.00 1.00 N ATOM 423 CA VAL A 29 -20.123 -4.728 -8.088 1.00 1.00 C ATOM 424 C VAL A 29 -20.648 -6.075 -8.594 1.00 1.00 C ATOM 425 O VAL A 29 -20.124 -7.125 -8.229 1.00 1.00 O ATOM 426 CB VAL A 29 -19.599 -3.831 -9.211 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.634 -2.358 -8.797 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.189 -4.248 -9.633 1.00 1.00 C ATOM 0 H VAL A 29 -18.584 -5.847 -7.213 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.962 -4.201 -7.634 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.256 -3.953 -10.072 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.256 -1.742 -9.613 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.660 -2.069 -8.568 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -19.011 -2.213 -7.914 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.840 -3.594 -10.432 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.515 -4.169 -8.780 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.205 -5.278 -9.988 1.00 1.00 H new ATOM 438 N LYS A 30 -21.675 -5.997 -9.428 1.00 1.00 N ATOM 439 CA LYS A 30 -22.277 -7.194 -9.986 1.00 1.00 C ATOM 440 C LYS A 30 -22.616 -6.950 -11.458 1.00 1.00 C ATOM 441 O LYS A 30 -22.390 -5.858 -11.978 1.00 1.00 O ATOM 442 CB LYS A 30 -23.475 -7.636 -9.144 1.00 1.00 C ATOM 443 CG LYS A 30 -24.253 -6.428 -8.621 1.00 1.00 C ATOM 444 CD LYS A 30 -25.716 -6.484 -9.065 1.00 1.00 C ATOM 445 CE LYS A 30 -26.573 -7.229 -8.041 1.00 1.00 C ATOM 446 NZ LYS A 30 -26.566 -6.520 -6.744 1.00 1.00 N ATOM 0 H LYS A 30 -22.105 -5.123 -9.730 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.572 -8.025 -9.954 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.133 -8.265 -9.744 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.131 -8.242 -8.306 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -24.200 -6.401 -7.533 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -23.793 -5.509 -8.986 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -26.098 -5.472 -9.197 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -25.787 -6.980 -10.033 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -27.595 -7.316 -8.409 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -26.194 -8.243 -7.910 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -26.103 -7.113 -6.027 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -26.046 -5.624 -6.841 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -27.544 -6.323 -6.451 1.00 1.00 H new