USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 220 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 CYS SG : rot 74:sc= -24.1! USER MOD Set 1.2: A 26 CYS SG : rot 98:sc= -23.2! USER MOD Single : A 4 ASN : amide:sc= -2.16! C(o=-2.2!,f=-13!) USER MOD Single : A 9 GLN : amide:sc= -1.1 K(o=-1.1,f=-0.048) 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+ 146:sc= -0.0222 (180deg=-0.155) 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 -3.772 -1.907 -4.404 1.00 1.00 N ATOM 32 CA CYS A 3 -4.082 -3.062 -3.580 1.00 1.00 C ATOM 33 C CYS A 3 -4.153 -4.293 -4.487 1.00 1.00 C ATOM 34 O CYS A 3 -4.261 -4.166 -5.705 1.00 1.00 O ATOM 35 CB CYS A 3 -5.376 -2.860 -2.789 1.00 1.00 C ATOM 36 SG CYS A 3 -6.912 -3.154 -3.741 1.00 1.00 S ATOM 0 HA CYS A 3 -3.297 -3.204 -2.837 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.366 -3.527 -1.927 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.394 -1.841 -2.403 1.00 1.00 H new ATOM 41 N ASN A 4 -4.087 -5.457 -3.857 1.00 1.00 N ATOM 42 CA ASN A 4 -4.143 -6.710 -4.589 1.00 1.00 C ATOM 43 C ASN A 4 -5.552 -6.904 -5.151 1.00 1.00 C ATOM 44 O ASN A 4 -6.480 -7.230 -4.414 1.00 1.00 O ATOM 45 CB ASN A 4 -3.830 -7.896 -3.677 1.00 1.00 C ATOM 46 CG ASN A 4 -3.609 -9.171 -4.493 1.00 1.00 C ATOM 47 OD1 ASN A 4 -4.279 -9.434 -5.478 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.634 -9.948 -4.027 1.00 1.00 N ATOM 0 H ASN A 4 -3.995 -5.558 -2.846 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.404 -6.666 -5.389 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -2.940 -7.680 -3.085 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.651 -8.046 -2.975 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -2.409 -10.823 -4.500 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.112 -9.668 -3.197 1.00 1.00 H new ATOM 55 N LEU A 5 -5.668 -6.694 -6.455 1.00 1.00 N ATOM 56 CA LEU A 5 -6.948 -6.843 -7.125 1.00 1.00 C ATOM 57 C LEU A 5 -7.492 -8.250 -6.872 1.00 1.00 C ATOM 58 O LEU A 5 -8.631 -8.410 -6.434 1.00 1.00 O ATOM 59 CB LEU A 5 -6.820 -6.491 -8.610 1.00 1.00 C ATOM 60 CG LEU A 5 -7.906 -7.055 -9.527 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.305 -6.033 -10.595 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.468 -8.385 -10.144 1.00 1.00 C ATOM 0 H LEU A 5 -4.896 -6.422 -7.064 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.675 -6.142 -6.716 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.818 -5.405 -8.707 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.852 -6.845 -8.965 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.791 -7.256 -8.924 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.079 -6.458 -11.234 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -8.687 -5.133 -10.113 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -7.434 -5.779 -11.199 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.259 -8.764 -10.791 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.561 -8.233 -10.729 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.272 -9.107 -9.351 1.00 1.00 H new ATOM 74 N ARG A 6 -6.653 -9.235 -7.157 1.00 1.00 N ATOM 75 CA ARG A 6 -7.036 -10.622 -6.967 1.00 1.00 C ATOM 76 C ARG A 6 -7.549 -10.840 -5.541 1.00 1.00 C ATOM 77 O ARG A 6 -8.566 -11.504 -5.337 1.00 1.00 O ATOM 78 CB ARG A 6 -5.853 -11.560 -7.222 1.00 1.00 C ATOM 79 CG ARG A 6 -5.909 -12.140 -8.637 1.00 1.00 C ATOM 80 CD ARG A 6 -4.716 -11.669 -9.470 1.00 1.00 C ATOM 81 NE ARG A 6 -4.500 -12.589 -10.610 1.00 1.00 N ATOM 82 CZ ARG A 6 -3.732 -13.697 -10.553 1.00 1.00 C ATOM 83 NH1 ARG A 6 -3.100 -14.034 -9.410 1.00 1.00 N ATOM 84 NH2 ARG A 6 -3.611 -14.448 -11.632 1.00 1.00 N ATOM 0 H ARG A 6 -5.709 -9.099 -7.518 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.827 -10.848 -7.682 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -4.918 -11.017 -7.084 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.862 -12.370 -6.492 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.915 -13.229 -8.588 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.837 -11.838 -9.121 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.894 -10.658 -9.837 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.821 -11.630 -8.849 1.00 1.00 H new ATOM 0 HE ARG A 6 -4.961 -12.372 -11.494 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -3.201 -13.450 -8.580 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.521 -14.873 -9.376 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -4.094 -14.187 -12.492 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.034 -15.289 -11.606 1.00 1.00 H new ATOM 97 N ARG A 7 -6.824 -10.269 -4.591 1.00 1.00 N ATOM 98 CA ARG A 7 -7.195 -10.391 -3.192 1.00 1.00 C ATOM 99 C ARG A 7 -8.455 -9.575 -2.902 1.00 1.00 C ATOM 100 O ARG A 7 -9.380 -10.063 -2.252 1.00 1.00 O ATOM 101 CB ARG A 7 -6.063 -9.913 -2.278 1.00 1.00 C ATOM 102 CG ARG A 7 -6.007 -10.742 -0.995 1.00 1.00 C ATOM 103 CD ARG A 7 -4.890 -11.785 -1.063 1.00 1.00 C ATOM 104 NE ARG A 7 -3.689 -11.287 -0.357 1.00 1.00 N ATOM 105 CZ ARG A 7 -3.519 -11.349 0.978 1.00 1.00 C ATOM 106 NH1 ARG A 7 -4.473 -11.886 1.767 1.00 1.00 N ATOM 107 NH2 ARG A 7 -2.405 -10.872 1.503 1.00 1.00 N ATOM 0 H ARG A 7 -5.981 -9.721 -4.763 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.388 -11.445 -2.992 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.111 -9.986 -2.804 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.211 -8.862 -2.030 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -5.844 -10.085 -0.141 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -6.964 -11.239 -0.837 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -5.226 -12.719 -0.613 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -4.647 -12.002 -2.103 1.00 1.00 H new ATOM 0 HE ARG A 7 -2.944 -10.871 -0.915 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -5.332 -12.249 1.354 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -4.335 -11.929 2.777 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.690 -10.465 0.900 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -2.259 -10.911 2.512 1.00 1.00 H new ATOM 120 N CYS A 8 -8.453 -8.346 -3.399 1.00 1.00 N ATOM 121 CA CYS A 8 -9.584 -7.458 -3.202 1.00 1.00 C ATOM 122 C CYS A 8 -10.830 -8.129 -3.786 1.00 1.00 C ATOM 123 O CYS A 8 -11.874 -8.179 -3.138 1.00 1.00 O ATOM 124 CB CYS A 8 -9.336 -6.080 -3.819 1.00 1.00 C ATOM 125 SG CYS A 8 -10.576 -5.559 -5.061 1.00 1.00 S ATOM 0 H CYS A 8 -7.685 -7.945 -3.938 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.732 -7.285 -2.136 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -9.310 -5.339 -3.020 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.352 -6.079 -4.287 1.00 1.00 H new ATOM 0 HG CYS A 8 -11.683 -5.237 -4.460 1.00 1.00 H new ATOM 130 N GLN A 9 -10.677 -8.627 -5.003 1.00 1.00 N ATOM 131 CA GLN A 9 -11.776 -9.292 -5.684 1.00 1.00 C ATOM 132 C GLN A 9 -12.224 -10.521 -4.890 1.00 1.00 C ATOM 133 O GLN A 9 -13.419 -10.735 -4.694 1.00 1.00 O ATOM 134 CB GLN A 9 -11.386 -9.676 -7.111 1.00 1.00 C ATOM 135 CG GLN A 9 -11.171 -11.185 -7.236 1.00 1.00 C ATOM 136 CD GLN A 9 -10.805 -11.570 -8.670 1.00 1.00 C ATOM 137 OE1 GLN A 9 -11.383 -12.465 -9.266 1.00 1.00 O ATOM 138 NE2 GLN A 9 -9.816 -10.851 -9.190 1.00 1.00 N ATOM 0 H GLN A 9 -9.809 -8.584 -5.536 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.613 -8.596 -5.746 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -12.166 -9.358 -7.803 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.474 -9.151 -7.396 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.378 -11.500 -6.558 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -12.077 -11.711 -6.934 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.375 -10.116 -8.637 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -9.498 -11.034 -10.142 1.00 1.00 H new ATOM 147 N LEU A 10 -11.243 -11.295 -4.453 1.00 1.00 N ATOM 148 CA LEU A 10 -11.521 -12.497 -3.684 1.00 1.00 C ATOM 149 C LEU A 10 -12.254 -12.114 -2.397 1.00 1.00 C ATOM 150 O LEU A 10 -13.021 -12.910 -1.855 1.00 1.00 O ATOM 151 CB LEU A 10 -10.236 -13.290 -3.446 1.00 1.00 C ATOM 152 CG LEU A 10 -9.709 -14.088 -4.641 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.303 -14.623 -4.366 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.681 -15.202 -5.029 1.00 1.00 C ATOM 0 H LEU A 10 -10.253 -11.114 -4.617 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.180 -13.163 -4.242 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.458 -12.596 -3.126 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.406 -13.980 -2.620 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.635 -13.415 -5.495 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -7.952 -15.186 -5.231 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.627 -13.789 -4.177 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.326 -15.276 -3.493 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.282 -15.753 -5.881 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -10.811 -15.881 -4.186 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.644 -14.768 -5.297 1.00 1.00 H new ATOM 166 N SER A 11 -11.993 -10.897 -1.944 1.00 1.00 N ATOM 167 CA SER A 11 -12.620 -10.399 -0.730 1.00 1.00 C ATOM 168 C SER A 11 -14.099 -10.101 -0.989 1.00 1.00 C ATOM 169 O SER A 11 -14.957 -10.466 -0.187 1.00 1.00 O ATOM 170 CB SER A 11 -11.908 -9.145 -0.217 1.00 1.00 C ATOM 171 OG SER A 11 -11.580 -9.247 1.162 1.00 1.00 O ATOM 0 H SER A 11 -11.356 -10.240 -2.395 1.00 1.00 H new ATOM 0 HA SER A 11 -12.540 -11.169 0.037 1.00 1.00 H new ATOM 0 HB2 SER A 11 -10.998 -8.982 -0.795 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.546 -8.275 -0.375 1.00 1.00 H new ATOM 0 HG SER A 11 -11.126 -8.428 1.452 1.00 1.00 H new ATOM 177 N CYS A 12 -14.349 -9.443 -2.110 1.00 1.00 N ATOM 178 CA CYS A 12 -15.709 -9.092 -2.485 1.00 1.00 C ATOM 179 C CYS A 12 -16.489 -10.386 -2.727 1.00 1.00 C ATOM 180 O CYS A 12 -17.644 -10.503 -2.321 1.00 1.00 O ATOM 181 CB CYS A 12 -15.741 -8.169 -3.704 1.00 1.00 C ATOM 182 SG CYS A 12 -15.031 -6.506 -3.427 1.00 1.00 S ATOM 0 H CYS A 12 -13.633 -9.143 -2.772 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.178 -8.531 -1.677 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.199 -8.649 -4.519 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.775 -8.057 -4.030 1.00 1.00 H new ATOM 187 N ARG A 13 -15.827 -11.325 -3.387 1.00 1.00 N ATOM 188 CA ARG A 13 -16.443 -12.604 -3.687 1.00 1.00 C ATOM 189 C ARG A 13 -17.148 -13.159 -2.448 1.00 1.00 C ATOM 190 O ARG A 13 -18.084 -13.949 -2.562 1.00 1.00 O ATOM 191 CB ARG A 13 -15.405 -13.618 -4.170 1.00 1.00 C ATOM 192 CG ARG A 13 -16.062 -14.734 -4.985 1.00 1.00 C ATOM 193 CD ARG A 13 -15.502 -14.774 -6.409 1.00 1.00 C ATOM 194 NE ARG A 13 -16.266 -15.743 -7.225 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.055 -17.077 -7.209 1.00 1.00 C ATOM 196 NH1 ARG A 13 -15.103 -17.611 -6.415 1.00 1.00 N ATOM 197 NH2 ARG A 13 -16.797 -17.850 -7.980 1.00 1.00 N ATOM 0 H ARG A 13 -14.869 -11.224 -3.722 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.171 -12.440 -4.481 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.654 -13.113 -4.778 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.885 -14.047 -3.313 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -15.893 -15.694 -4.497 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -17.140 -14.579 -5.018 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.558 -13.783 -6.859 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.449 -15.055 -6.387 1.00 1.00 H new ATOM 0 HE ARG A 13 -16.997 -15.381 -7.837 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -14.536 -17.006 -5.821 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -14.950 -18.620 -6.409 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -17.516 -17.438 -8.575 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -16.652 -18.860 -7.981 1.00 1.00 H new ATOM 210 N SER A 14 -16.672 -12.722 -1.291 1.00 1.00 N ATOM 211 CA SER A 14 -17.246 -13.165 -0.033 1.00 1.00 C ATOM 212 C SER A 14 -18.762 -12.965 -0.047 1.00 1.00 C ATOM 213 O SER A 14 -19.510 -13.830 0.404 1.00 1.00 O ATOM 214 CB SER A 14 -16.626 -12.414 1.145 1.00 1.00 C ATOM 215 OG SER A 14 -16.793 -13.119 2.373 1.00 1.00 O ATOM 0 H SER A 14 -15.896 -12.066 -1.199 1.00 1.00 H new ATOM 0 HA SER A 14 -17.028 -14.226 0.087 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.564 -12.258 0.957 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.083 -11.428 1.228 1.00 1.00 H new ATOM 0 HG SER A 14 -16.382 -12.608 3.102 1.00 1.00 H new ATOM 221 N LEU A 15 -19.171 -11.823 -0.577 1.00 1.00 N ATOM 222 CA LEU A 15 -20.585 -11.500 -0.658 1.00 1.00 C ATOM 223 C LEU A 15 -21.217 -12.278 -1.817 1.00 1.00 C ATOM 224 O LEU A 15 -22.429 -12.482 -1.844 1.00 1.00 O ATOM 225 CB LEU A 15 -20.786 -9.986 -0.753 1.00 1.00 C ATOM 226 CG LEU A 15 -21.103 -9.267 0.556 1.00 1.00 C ATOM 227 CD1 LEU A 15 -22.429 -9.757 1.142 1.00 1.00 C ATOM 228 CD2 LEU A 15 -19.950 -9.408 1.550 1.00 1.00 C ATOM 0 H LEU A 15 -18.548 -11.109 -0.955 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.098 -11.810 0.253 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.883 -9.546 -1.176 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.595 -9.791 -1.456 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.218 -8.204 0.345 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -22.632 -9.229 2.074 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.234 -9.563 0.433 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.367 -10.828 1.337 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -20.201 -8.887 2.474 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -19.780 -10.463 1.763 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -19.046 -8.974 1.123 1.00 1.00 H new ATOM 240 N GLY A 16 -20.365 -12.690 -2.744 1.00 1.00 N ATOM 241 CA GLY A 16 -20.822 -13.441 -3.900 1.00 1.00 C ATOM 242 C GLY A 16 -20.570 -12.662 -5.192 1.00 1.00 C ATOM 243 O GLY A 16 -20.300 -13.255 -6.236 1.00 1.00 O ATOM 0 H GLY A 16 -19.360 -12.518 -2.718 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.306 -14.400 -3.943 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.886 -13.656 -3.802 1.00 1.00 H new ATOM 247 N LEU A 17 -20.671 -11.345 -5.082 1.00 1.00 N ATOM 248 CA LEU A 17 -20.457 -10.480 -6.228 1.00 1.00 C ATOM 249 C LEU A 17 -18.965 -10.434 -6.558 1.00 1.00 C ATOM 250 O LEU A 17 -18.158 -11.082 -5.892 1.00 1.00 O ATOM 251 CB LEU A 17 -21.075 -9.102 -5.982 1.00 1.00 C ATOM 252 CG LEU A 17 -20.262 -8.149 -5.105 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.932 -6.776 -5.017 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.014 -8.756 -3.720 1.00 1.00 C ATOM 0 H LEU A 17 -20.898 -10.857 -4.216 1.00 1.00 H new ATOM 0 HA LEU A 17 -20.965 -10.880 -7.106 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.242 -8.623 -6.947 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.053 -9.241 -5.522 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.288 -8.002 -5.572 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.333 -6.118 -4.387 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.014 -6.347 -6.015 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.927 -6.884 -4.585 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.434 -8.059 -3.116 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.969 -8.951 -3.232 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.463 -9.690 -3.826 1.00 1.00 H new ATOM 266 N LEU A 18 -18.641 -9.662 -7.584 1.00 1.00 N ATOM 267 CA LEU A 18 -17.258 -9.521 -8.010 1.00 1.00 C ATOM 268 C LEU A 18 -16.715 -8.173 -7.532 1.00 1.00 C ATOM 269 O LEU A 18 -17.482 -7.250 -7.268 1.00 1.00 O ATOM 270 CB LEU A 18 -17.139 -9.733 -9.520 1.00 1.00 C ATOM 271 CG LEU A 18 -17.286 -8.481 -10.387 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.037 -8.252 -11.239 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.556 -8.549 -11.237 1.00 1.00 C ATOM 0 H LEU A 18 -19.313 -9.127 -8.134 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.638 -10.293 -7.554 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.168 -10.183 -9.728 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -17.897 -10.454 -9.826 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.386 -7.619 -9.727 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.169 -7.356 -11.845 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.171 -8.126 -10.589 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.879 -9.111 -11.891 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.636 -7.647 -11.844 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.512 -9.422 -11.888 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.426 -8.627 -10.585 1.00 1.00 H new ATOM 285 N GLY A 19 -15.395 -8.102 -7.436 1.00 1.00 N ATOM 286 CA GLY A 19 -14.741 -6.883 -6.996 1.00 1.00 C ATOM 287 C GLY A 19 -13.458 -6.631 -7.789 1.00 1.00 C ATOM 288 O GLY A 19 -13.023 -7.486 -8.561 1.00 1.00 O ATOM 0 H GLY A 19 -14.761 -8.870 -7.656 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.419 -6.038 -7.117 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.508 -6.955 -5.934 1.00 1.00 H new ATOM 292 N LYS A 20 -12.889 -5.454 -7.575 1.00 1.00 N ATOM 293 CA LYS A 20 -11.664 -5.080 -8.261 1.00 1.00 C ATOM 294 C LYS A 20 -11.036 -3.877 -7.554 1.00 1.00 C ATOM 295 O LYS A 20 -11.746 -3.024 -7.022 1.00 1.00 O ATOM 296 CB LYS A 20 -11.933 -4.846 -9.749 1.00 1.00 C ATOM 297 CG LYS A 20 -10.783 -4.074 -10.401 1.00 1.00 C ATOM 298 CD LYS A 20 -11.101 -2.581 -10.481 1.00 1.00 C ATOM 299 CE LYS A 20 -11.371 -2.156 -11.926 1.00 1.00 C ATOM 300 NZ LYS A 20 -10.276 -1.296 -12.427 1.00 1.00 N ATOM 0 H LYS A 20 -13.253 -4.747 -6.936 1.00 1.00 H new ATOM 0 HA LYS A 20 -10.939 -5.892 -8.215 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -12.065 -5.803 -10.253 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.863 -4.291 -9.871 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -9.868 -4.224 -9.828 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -10.600 -4.464 -11.402 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.971 -2.357 -9.863 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.267 -2.006 -10.078 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.467 -3.038 -12.559 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -12.318 -1.619 -11.982 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -10.131 -1.474 -13.441 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -10.526 -0.297 -12.283 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -9.400 -1.512 -11.909 1.00 1.00 H new ATOM 313 N CYS A 21 -9.712 -3.848 -7.572 1.00 1.00 N ATOM 314 CA CYS A 21 -8.980 -2.763 -6.937 1.00 1.00 C ATOM 315 C CYS A 21 -9.170 -1.498 -7.776 1.00 1.00 C ATOM 316 O CYS A 21 -8.466 -1.292 -8.764 1.00 1.00 O ATOM 317 CB CYS A 21 -7.501 -3.109 -6.755 1.00 1.00 C ATOM 318 SG CYS A 21 -7.089 -3.908 -5.162 1.00 1.00 S ATOM 0 H CYS A 21 -9.127 -4.556 -8.015 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.373 -2.595 -5.934 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -7.195 -3.769 -7.566 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -6.915 -2.195 -6.849 1.00 1.00 H new ATOM 323 N ILE A 22 -10.127 -0.685 -7.356 1.00 1.00 N ATOM 324 CA ILE A 22 -10.420 0.549 -8.057 1.00 1.00 C ATOM 325 C ILE A 22 -9.487 1.650 -7.549 1.00 1.00 C ATOM 326 O ILE A 22 -9.694 2.191 -6.464 1.00 1.00 O ATOM 327 CB ILE A 22 -11.906 0.895 -7.935 1.00 1.00 C ATOM 328 CG1 ILE A 22 -12.773 -0.154 -8.628 1.00 1.00 C ATOM 329 CG2 ILE A 22 -12.184 2.305 -8.463 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.711 -0.002 -10.148 1.00 1.00 C ATOM 0 H ILE A 22 -10.710 -0.859 -6.537 1.00 1.00 H new ATOM 0 HA ILE A 22 -10.231 0.437 -9.125 1.00 1.00 H new ATOM 0 HB ILE A 22 -12.173 0.885 -6.878 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.438 -1.152 -8.345 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -13.805 -0.057 -8.291 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -13.247 2.527 -8.365 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -11.608 3.029 -7.887 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -11.896 2.364 -9.513 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -13.337 -0.762 -10.615 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -13.070 0.988 -10.430 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -11.681 -0.124 -10.484 1.00 1.00 H new ATOM 342 N GLY A 23 -8.483 1.952 -8.359 1.00 1.00 N ATOM 343 CA GLY A 23 -7.518 2.979 -8.004 1.00 1.00 C ATOM 344 C GLY A 23 -6.784 2.619 -6.712 1.00 1.00 C ATOM 345 O GLY A 23 -5.810 1.866 -6.736 1.00 1.00 O ATOM 0 H GLY A 23 -8.317 1.504 -9.260 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -6.798 3.102 -8.813 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -8.027 3.935 -7.883 1.00 1.00 H new ATOM 349 N VAL A 24 -7.277 3.173 -5.615 1.00 1.00 N ATOM 350 CA VAL A 24 -6.679 2.918 -4.314 1.00 1.00 C ATOM 351 C VAL A 24 -7.742 2.349 -3.371 1.00 1.00 C ATOM 352 O VAL A 24 -7.615 2.456 -2.154 1.00 1.00 O ATOM 353 CB VAL A 24 -6.028 4.196 -3.779 1.00 1.00 C ATOM 354 CG1 VAL A 24 -7.087 5.193 -3.305 1.00 1.00 C ATOM 355 CG2 VAL A 24 -5.034 3.879 -2.661 1.00 1.00 C ATOM 0 H VAL A 24 -8.083 3.797 -5.599 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.886 2.174 -4.397 1.00 1.00 H new ATOM 0 HB VAL A 24 -5.475 4.658 -4.597 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -6.598 6.092 -2.930 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -7.739 5.455 -4.138 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -7.680 4.743 -2.509 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -4.586 4.804 -2.299 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -5.554 3.383 -1.842 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -4.252 3.223 -3.044 1.00 1.00 H new ATOM 365 N LYS A 25 -8.763 1.756 -3.972 1.00 1.00 N ATOM 366 CA LYS A 25 -9.845 1.169 -3.202 1.00 1.00 C ATOM 367 C LYS A 25 -10.529 0.082 -4.035 1.00 1.00 C ATOM 368 O LYS A 25 -10.878 0.311 -5.192 1.00 1.00 O ATOM 369 CB LYS A 25 -10.801 2.257 -2.706 1.00 1.00 C ATOM 370 CG LYS A 25 -10.560 2.566 -1.226 1.00 1.00 C ATOM 371 CD LYS A 25 -11.301 1.572 -0.331 1.00 1.00 C ATOM 372 CE LYS A 25 -10.321 0.666 0.413 1.00 1.00 C ATOM 373 NZ LYS A 25 -9.978 1.245 1.729 1.00 1.00 N ATOM 0 H LYS A 25 -8.863 1.670 -4.983 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.456 0.686 -2.306 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.665 3.163 -3.297 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.832 1.934 -2.851 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -9.492 2.527 -1.012 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -10.893 3.580 -1.003 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -11.917 2.113 0.387 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -11.975 0.965 -0.936 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -10.761 -0.322 0.547 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -9.416 0.535 -0.180 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -9.311 0.617 2.221 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -9.539 2.178 1.594 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -10.842 1.348 2.299 1.00 1.00 H new ATOM 386 N CYS A 26 -10.698 -1.071 -3.413 1.00 1.00 N ATOM 387 CA CYS A 26 -11.334 -2.193 -4.084 1.00 1.00 C ATOM 388 C CYS A 26 -12.844 -2.096 -3.857 1.00 1.00 C ATOM 389 O CYS A 26 -13.299 -1.969 -2.721 1.00 1.00 O ATOM 390 CB CYS A 26 -10.770 -3.531 -3.604 1.00 1.00 C ATOM 391 SG CYS A 26 -11.445 -5.001 -4.460 1.00 1.00 S ATOM 0 H CYS A 26 -10.407 -1.256 -2.453 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.125 -2.147 -5.153 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -9.688 -3.519 -3.731 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -10.964 -3.629 -2.536 1.00 1.00 H new ATOM 0 HG CYS A 26 -10.622 -5.375 -5.395 1.00 1.00 H new ATOM 396 N GLU A 27 -13.581 -2.160 -4.957 1.00 1.00 N ATOM 397 CA GLU A 27 -15.031 -2.080 -4.893 1.00 1.00 C ATOM 398 C GLU A 27 -15.655 -3.393 -5.369 1.00 1.00 C ATOM 399 O GLU A 27 -15.069 -4.103 -6.182 1.00 1.00 O ATOM 400 CB GLU A 27 -15.553 -0.896 -5.709 1.00 1.00 C ATOM 401 CG GLU A 27 -16.772 -0.262 -5.037 1.00 1.00 C ATOM 402 CD GLU A 27 -17.426 0.770 -5.954 1.00 1.00 C ATOM 403 OE1 GLU A 27 -16.760 1.315 -6.846 1.00 1.00 O ATOM 404 OE2 GLU A 27 -18.673 1.001 -5.715 1.00 1.00 O ATOM 0 H GLU A 27 -13.201 -2.266 -5.898 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.321 -1.917 -3.855 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -14.765 -0.151 -5.820 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.819 -1.230 -6.712 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -17.495 -1.037 -4.781 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.471 0.214 -4.104 1.00 1.00 H new ATOM 412 N CYS A 28 -16.839 -3.674 -4.842 1.00 1.00 N ATOM 413 CA CYS A 28 -17.550 -4.887 -5.205 1.00 1.00 C ATOM 414 C CYS A 28 -18.770 -4.499 -6.042 1.00 1.00 C ATOM 415 O CYS A 28 -19.374 -3.449 -5.814 1.00 1.00 O ATOM 416 CB CYS A 28 -17.942 -5.702 -3.970 1.00 1.00 C ATOM 417 SG CYS A 28 -16.637 -5.836 -2.693 1.00 1.00 S ATOM 0 H CYS A 28 -17.323 -3.082 -4.167 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.897 -5.531 -5.795 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.826 -5.251 -3.520 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.223 -6.706 -4.289 1.00 1.00 H new ATOM 422 N VAL A 29 -19.096 -5.362 -6.991 1.00 1.00 N ATOM 423 CA VAL A 29 -20.233 -5.122 -7.863 1.00 1.00 C ATOM 424 C VAL A 29 -20.692 -6.447 -8.475 1.00 1.00 C ATOM 425 O VAL A 29 -19.874 -7.327 -8.744 1.00 1.00 O ATOM 426 CB VAL A 29 -19.873 -4.071 -8.915 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.686 -2.695 -8.275 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.625 -4.485 -9.699 1.00 1.00 C ATOM 0 H VAL A 29 -18.593 -6.230 -7.176 1.00 1.00 H new ATOM 0 HA VAL A 29 -21.071 -4.720 -7.294 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.704 -4.003 -9.618 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.431 -1.967 -9.045 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.611 -2.394 -7.783 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.883 -2.742 -7.540 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -18.391 -3.721 -10.440 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.785 -4.595 -9.014 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.810 -5.434 -10.202 1.00 1.00 H new ATOM 438 N LYS A 30 -21.996 -6.550 -8.675 1.00 1.00 N ATOM 439 CA LYS A 30 -22.573 -7.753 -9.251 1.00 1.00 C ATOM 440 C LYS A 30 -22.209 -7.831 -10.735 1.00 1.00 C ATOM 441 O LYS A 30 -21.760 -6.845 -11.318 1.00 1.00 O ATOM 442 CB LYS A 30 -24.079 -7.807 -8.982 1.00 1.00 C ATOM 443 CG LYS A 30 -24.484 -9.168 -8.411 1.00 1.00 C ATOM 444 CD LYS A 30 -24.402 -9.168 -6.883 1.00 1.00 C ATOM 445 CE LYS A 30 -25.749 -9.537 -6.261 1.00 1.00 C ATOM 446 NZ LYS A 30 -26.043 -8.663 -5.103 1.00 1.00 N ATOM 0 H LYS A 30 -22.671 -5.820 -8.449 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.156 -8.640 -8.775 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.356 -7.018 -8.283 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.625 -7.619 -9.907 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -25.500 -9.410 -8.724 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -23.833 -9.944 -8.814 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -23.641 -9.876 -6.556 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -24.093 -8.183 -6.532 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -26.539 -9.441 -7.006 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.736 -10.580 -5.943 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -26.961 -8.927 -4.693 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -25.298 -8.775 -4.386 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -26.076 -7.672 -5.416 1.00 1.00 H new