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= -0.027 X(o=-0.027,f=-0.027) USER MOD Single : A 9 GLN : amide:sc= -0.0102 X(o=-0.01,f=-0.3) 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+ -149:sc= -0.281 (180deg=-1.71!) 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 -3.324 -1.647 -3.555 1.00 1.00 N ATOM 32 CA CYS A 3 -4.297 -2.643 -3.135 1.00 1.00 C ATOM 33 C CYS A 3 -4.183 -3.851 -4.068 1.00 1.00 C ATOM 34 O CYS A 3 -3.884 -3.698 -5.252 1.00 1.00 O ATOM 35 CB CYS A 3 -5.715 -2.072 -3.111 1.00 1.00 C ATOM 36 SG CYS A 3 -6.426 -1.710 -4.757 1.00 1.00 S ATOM 0 HA CYS A 3 -4.084 -2.955 -2.113 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.367 -2.778 -2.597 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.712 -1.154 -2.523 1.00 1.00 H new ATOM 41 N ASN A 4 -4.427 -5.022 -3.502 1.00 1.00 N ATOM 42 CA ASN A 4 -4.356 -6.254 -4.268 1.00 1.00 C ATOM 43 C ASN A 4 -5.686 -6.479 -4.988 1.00 1.00 C ATOM 44 O ASN A 4 -6.744 -6.469 -4.363 1.00 1.00 O ATOM 45 CB ASN A 4 -4.105 -7.457 -3.355 1.00 1.00 C ATOM 46 CG ASN A 4 -2.608 -7.746 -3.228 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.881 -7.086 -2.503 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.189 -8.764 -3.973 1.00 1.00 N ATOM 0 H ASN A 4 -4.675 -5.145 -2.520 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.535 -6.162 -4.979 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.527 -7.264 -2.369 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.616 -8.334 -3.754 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.206 -9.035 -3.960 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.851 -9.274 -4.558 1.00 1.00 H new ATOM 55 N LEU A 5 -5.588 -6.674 -6.295 1.00 1.00 N ATOM 56 CA LEU A 5 -6.770 -6.900 -7.110 1.00 1.00 C ATOM 57 C LEU A 5 -7.353 -8.276 -6.783 1.00 1.00 C ATOM 58 O LEU A 5 -8.495 -8.383 -6.340 1.00 1.00 O ATOM 59 CB LEU A 5 -6.445 -6.706 -8.592 1.00 1.00 C ATOM 60 CG LEU A 5 -7.637 -6.754 -9.551 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.704 -5.485 -10.403 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.599 -8.021 -10.409 1.00 1.00 C ATOM 0 H LEU A 5 -4.708 -6.680 -6.810 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.539 -6.163 -6.878 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -5.946 -5.744 -8.712 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.732 -7.474 -8.891 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.552 -6.794 -8.960 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.559 -5.543 -11.076 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -7.812 -4.616 -9.754 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -6.789 -5.390 -10.987 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.457 -8.031 -11.082 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.679 -8.037 -10.994 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.634 -8.899 -9.764 1.00 1.00 H new ATOM 74 N ARG A 6 -6.542 -9.298 -7.014 1.00 1.00 N ATOM 75 CA ARG A 6 -6.963 -10.663 -6.751 1.00 1.00 C ATOM 76 C ARG A 6 -7.575 -10.770 -5.352 1.00 1.00 C ATOM 77 O ARG A 6 -8.608 -11.413 -5.169 1.00 1.00 O ATOM 78 CB ARG A 6 -5.785 -11.635 -6.858 1.00 1.00 C ATOM 79 CG ARG A 6 -4.622 -11.185 -5.969 1.00 1.00 C ATOM 80 CD ARG A 6 -3.277 -11.557 -6.600 1.00 1.00 C ATOM 81 NE ARG A 6 -3.046 -13.012 -6.480 1.00 1.00 N ATOM 82 CZ ARG A 6 -1.825 -13.587 -6.471 1.00 1.00 C ATOM 83 NH1 ARG A 6 -0.711 -12.830 -6.574 1.00 1.00 N ATOM 84 NH2 ARG A 6 -1.735 -14.898 -6.360 1.00 1.00 N ATOM 0 H ARG A 6 -5.595 -9.208 -7.381 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.709 -10.929 -7.500 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -6.106 -12.635 -6.565 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.453 -11.697 -7.894 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -4.671 -10.107 -5.817 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -4.709 -11.650 -4.987 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -3.265 -11.264 -7.650 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -2.472 -11.011 -6.108 1.00 1.00 H new ATOM 0 HE ARG A 6 -3.861 -13.620 -6.399 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -0.789 -11.817 -6.659 1.00 1.00 H new ATOM 0 HH12 ARG A 6 0.208 -13.272 -6.566 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -2.581 -15.463 -6.283 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.819 -15.347 -6.352 1.00 1.00 H new ATOM 97 N ARG A 7 -6.912 -10.127 -4.400 1.00 1.00 N ATOM 98 CA ARG A 7 -7.378 -10.140 -3.024 1.00 1.00 C ATOM 99 C ARG A 7 -8.655 -9.307 -2.889 1.00 1.00 C ATOM 100 O ARG A 7 -9.555 -9.664 -2.128 1.00 1.00 O ATOM 101 CB ARG A 7 -6.313 -9.588 -2.075 1.00 1.00 C ATOM 102 CG ARG A 7 -5.065 -10.474 -2.076 1.00 1.00 C ATOM 103 CD ARG A 7 -4.687 -10.888 -0.652 1.00 1.00 C ATOM 104 NE ARG A 7 -3.841 -12.101 -0.686 1.00 1.00 N ATOM 105 CZ ARG A 7 -2.508 -12.091 -0.899 1.00 1.00 C ATOM 106 NH1 ARG A 7 -1.855 -10.924 -1.099 1.00 1.00 N ATOM 107 NH2 ARG A 7 -1.852 -13.236 -0.908 1.00 1.00 N ATOM 0 H ARG A 7 -6.056 -9.594 -4.555 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.585 -11.175 -2.754 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -6.044 -8.575 -2.374 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.718 -9.525 -1.065 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -5.245 -11.362 -2.681 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -4.234 -9.938 -2.536 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -4.153 -10.076 -0.158 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -5.588 -11.079 -0.069 1.00 1.00 H new ATOM 0 HE ARG A 7 -4.294 -13.003 -0.539 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -2.370 -10.043 -1.090 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -0.848 -10.924 -1.259 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.352 -14.112 -0.755 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -0.845 -13.245 -1.068 1.00 1.00 H new ATOM 120 N CYS A 8 -8.692 -8.214 -3.633 1.00 1.00 N ATOM 121 CA CYS A 8 -9.842 -7.328 -3.607 1.00 1.00 C ATOM 122 C CYS A 8 -11.032 -8.064 -4.228 1.00 1.00 C ATOM 123 O CYS A 8 -12.147 -7.987 -3.716 1.00 1.00 O ATOM 124 CB CYS A 8 -9.555 -6.005 -4.320 1.00 1.00 C ATOM 125 SG CYS A 8 -8.819 -4.706 -3.263 1.00 1.00 S ATOM 0 H CYS A 8 -7.942 -7.921 -4.259 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.077 -7.066 -2.575 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.882 -6.198 -5.156 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.486 -5.626 -4.741 1.00 1.00 H new ATOM 130 N GLN A 9 -10.751 -8.761 -5.317 1.00 1.00 N ATOM 131 CA GLN A 9 -11.784 -9.510 -6.014 1.00 1.00 C ATOM 132 C GLN A 9 -12.264 -10.677 -5.149 1.00 1.00 C ATOM 133 O GLN A 9 -13.465 -10.938 -5.062 1.00 1.00 O ATOM 134 CB GLN A 9 -11.282 -10.004 -7.372 1.00 1.00 C ATOM 135 CG GLN A 9 -10.991 -11.507 -7.336 1.00 1.00 C ATOM 136 CD GLN A 9 -10.449 -11.992 -8.682 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.339 -12.488 -8.790 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.292 -11.822 -9.697 1.00 1.00 N ATOM 0 H GLN A 9 -9.823 -8.824 -5.735 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.628 -8.845 -6.197 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -12.028 -9.793 -8.138 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.378 -9.461 -7.649 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.268 -11.722 -6.550 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -11.902 -12.052 -7.089 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.206 -11.400 -9.535 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.024 -12.114 -10.637 1.00 1.00 H new ATOM 147 N LEU A 10 -11.306 -11.350 -4.531 1.00 1.00 N ATOM 148 CA LEU A 10 -11.616 -12.484 -3.677 1.00 1.00 C ATOM 149 C LEU A 10 -12.400 -11.997 -2.456 1.00 1.00 C ATOM 150 O LEU A 10 -13.215 -12.736 -1.903 1.00 1.00 O ATOM 151 CB LEU A 10 -10.341 -13.252 -3.320 1.00 1.00 C ATOM 152 CG LEU A 10 -9.728 -12.937 -1.955 1.00 1.00 C ATOM 153 CD1 LEU A 10 -10.635 -13.421 -0.822 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.316 -13.512 -1.845 1.00 1.00 C ATOM 0 H LEU A 10 -10.312 -11.132 -4.605 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.252 -13.195 -4.205 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -10.560 -14.319 -3.360 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -9.593 -13.051 -4.087 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.644 -11.855 -1.858 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -10.176 -13.185 0.138 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -11.603 -12.925 -0.893 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -10.774 -14.499 -0.902 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.902 -13.274 -0.865 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.353 -14.594 -1.971 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -7.685 -13.078 -2.621 1.00 1.00 H new ATOM 166 N SER A 11 -12.130 -10.757 -2.074 1.00 1.00 N ATOM 167 CA SER A 11 -12.801 -10.164 -0.931 1.00 1.00 C ATOM 168 C SER A 11 -14.265 -9.879 -1.272 1.00 1.00 C ATOM 169 O SER A 11 -15.158 -10.158 -0.473 1.00 1.00 O ATOM 170 CB SER A 11 -12.100 -8.879 -0.486 1.00 1.00 C ATOM 171 OG SER A 11 -12.354 -8.578 0.878 1.00 1.00 O ATOM 0 H SER A 11 -11.456 -10.147 -2.536 1.00 1.00 H new ATOM 0 HA SER A 11 -12.759 -10.874 -0.105 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.026 -8.980 -0.641 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.435 -8.049 -1.109 1.00 1.00 H new ATOM 0 HG SER A 11 -11.887 -7.752 1.123 1.00 1.00 H new ATOM 177 N CYS A 12 -14.465 -9.326 -2.460 1.00 1.00 N ATOM 178 CA CYS A 12 -15.805 -8.999 -2.917 1.00 1.00 C ATOM 179 C CYS A 12 -16.574 -10.306 -3.123 1.00 1.00 C ATOM 180 O CYS A 12 -17.742 -10.408 -2.755 1.00 1.00 O ATOM 181 CB CYS A 12 -15.777 -8.148 -4.188 1.00 1.00 C ATOM 182 SG CYS A 12 -15.597 -6.351 -3.901 1.00 1.00 S ATOM 0 H CYS A 12 -13.721 -9.096 -3.119 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.311 -8.395 -2.164 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -14.953 -8.486 -4.817 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.697 -8.323 -4.746 1.00 1.00 H new ATOM 187 N ARG A 13 -15.885 -11.276 -3.711 1.00 1.00 N ATOM 188 CA ARG A 13 -16.489 -12.571 -3.970 1.00 1.00 C ATOM 189 C ARG A 13 -17.078 -13.148 -2.682 1.00 1.00 C ATOM 190 O ARG A 13 -18.011 -13.951 -2.727 1.00 1.00 O ATOM 191 CB ARG A 13 -15.461 -13.552 -4.536 1.00 1.00 C ATOM 192 CG ARG A 13 -16.153 -14.709 -5.263 1.00 1.00 C ATOM 193 CD ARG A 13 -15.586 -16.057 -4.810 1.00 1.00 C ATOM 194 NE ARG A 13 -16.258 -16.495 -3.567 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.361 -17.784 -3.177 1.00 1.00 C ATOM 196 NH1 ARG A 13 -15.837 -18.773 -3.932 1.00 1.00 N ATOM 197 NH2 ARG A 13 -16.983 -18.063 -2.046 1.00 1.00 N ATOM 0 H ARG A 13 -14.915 -11.189 -4.015 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.282 -12.428 -4.704 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.795 -13.031 -5.224 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.842 -13.943 -3.728 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -17.225 -14.677 -5.068 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.021 -14.598 -6.339 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.728 -16.802 -5.592 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.512 -15.972 -4.642 1.00 1.00 H new ATOM 0 HE ARG A 13 -16.669 -15.779 -2.967 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.359 -18.550 -4.805 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -15.919 -19.744 -3.630 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -17.377 -17.310 -1.481 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -17.070 -19.031 -1.737 1.00 1.00 H new ATOM 210 N SER A 14 -16.514 -12.718 -1.564 1.00 1.00 N ATOM 211 CA SER A 14 -16.972 -13.182 -0.265 1.00 1.00 C ATOM 212 C SER A 14 -18.486 -12.997 -0.150 1.00 1.00 C ATOM 213 O SER A 14 -19.195 -13.904 0.278 1.00 1.00 O ATOM 214 CB SER A 14 -16.260 -12.443 0.864 1.00 1.00 C ATOM 215 OG SER A 14 -16.109 -13.259 2.022 1.00 1.00 O ATOM 0 H SER A 14 -15.742 -12.052 -1.530 1.00 1.00 H new ATOM 0 HA SER A 14 -16.734 -14.242 -0.175 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.279 -12.115 0.521 1.00 1.00 H new ATOM 0 HB3 SER A 14 -16.823 -11.546 1.123 1.00 1.00 H new ATOM 0 HG SER A 14 -15.647 -12.752 2.722 1.00 1.00 H new ATOM 221 N LEU A 15 -18.938 -11.815 -0.541 1.00 1.00 N ATOM 222 CA LEU A 15 -20.355 -11.498 -0.485 1.00 1.00 C ATOM 223 C LEU A 15 -21.080 -12.223 -1.621 1.00 1.00 C ATOM 224 O LEU A 15 -22.293 -12.418 -1.564 1.00 1.00 O ATOM 225 CB LEU A 15 -20.567 -9.982 -0.489 1.00 1.00 C ATOM 226 CG LEU A 15 -21.456 -9.427 0.621 1.00 1.00 C ATOM 227 CD1 LEU A 15 -21.052 -7.996 0.982 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.934 -9.528 0.246 1.00 1.00 C ATOM 0 H LEU A 15 -18.347 -11.064 -0.898 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.788 -11.854 0.450 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.592 -9.499 -0.422 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -20.998 -9.698 -1.449 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.310 -10.038 1.512 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -21.701 -7.624 1.775 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -20.017 -7.986 1.325 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -21.150 -7.358 0.104 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -23.543 -9.125 1.055 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -23.118 -8.958 -0.665 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -23.197 -10.573 0.080 1.00 1.00 H new ATOM 240 N GLY A 16 -20.305 -12.602 -2.627 1.00 1.00 N ATOM 241 CA GLY A 16 -20.858 -13.302 -3.776 1.00 1.00 C ATOM 242 C GLY A 16 -20.641 -12.501 -5.061 1.00 1.00 C ATOM 243 O GLY A 16 -20.451 -13.078 -6.131 1.00 1.00 O ATOM 0 H GLY A 16 -19.299 -12.438 -2.671 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.389 -14.282 -3.870 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.924 -13.472 -3.625 1.00 1.00 H new ATOM 247 N LEU A 17 -20.677 -11.185 -4.915 1.00 1.00 N ATOM 248 CA LEU A 17 -20.487 -10.299 -6.052 1.00 1.00 C ATOM 249 C LEU A 17 -18.998 -10.234 -6.398 1.00 1.00 C ATOM 250 O LEU A 17 -18.149 -10.557 -5.568 1.00 1.00 O ATOM 251 CB LEU A 17 -21.115 -8.932 -5.776 1.00 1.00 C ATOM 252 CG LEU A 17 -20.159 -7.738 -5.803 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.908 -6.443 -6.130 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.377 -7.630 -4.493 1.00 1.00 C ATOM 0 H LEU A 17 -20.835 -10.710 -4.026 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.002 -10.689 -6.930 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.901 -8.760 -6.512 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.596 -8.966 -4.798 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.433 -7.902 -6.599 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.205 -5.610 -6.143 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.382 -6.534 -7.108 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.671 -6.263 -5.373 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -18.705 -6.773 -4.540 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.072 -7.501 -3.664 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -18.795 -8.539 -4.341 1.00 1.00 H new ATOM 266 N LEU A 18 -18.727 -9.815 -7.624 1.00 1.00 N ATOM 267 CA LEU A 18 -17.357 -9.703 -8.091 1.00 1.00 C ATOM 268 C LEU A 18 -16.791 -8.343 -7.678 1.00 1.00 C ATOM 269 O LEU A 18 -17.543 -7.428 -7.345 1.00 1.00 O ATOM 270 CB LEU A 18 -17.279 -9.968 -9.596 1.00 1.00 C ATOM 271 CG LEU A 18 -17.269 -8.732 -10.497 1.00 1.00 C ATOM 272 CD1 LEU A 18 -15.851 -8.408 -10.969 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.239 -8.899 -11.667 1.00 1.00 C ATOM 0 H LEU A 18 -19.434 -9.549 -8.309 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.733 -10.465 -7.623 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.377 -10.546 -9.796 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.127 -10.592 -9.879 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.615 -7.880 -9.911 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -15.873 -7.525 -11.608 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.215 -8.215 -10.105 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.453 -9.253 -11.531 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.212 -8.006 -12.292 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -17.948 -9.766 -12.260 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.249 -9.044 -11.284 1.00 1.00 H new ATOM 285 N GLY A 19 -15.468 -8.251 -7.711 1.00 1.00 N ATOM 286 CA GLY A 19 -14.794 -7.017 -7.345 1.00 1.00 C ATOM 287 C GLY A 19 -13.432 -6.911 -8.034 1.00 1.00 C ATOM 288 O GLY A 19 -13.014 -7.830 -8.738 1.00 1.00 O ATOM 0 H GLY A 19 -14.846 -9.011 -7.986 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.413 -6.164 -7.623 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.663 -6.977 -6.264 1.00 1.00 H new ATOM 292 N LYS A 20 -12.778 -5.783 -7.808 1.00 1.00 N ATOM 293 CA LYS A 20 -11.471 -5.544 -8.400 1.00 1.00 C ATOM 294 C LYS A 20 -10.811 -4.352 -7.703 1.00 1.00 C ATOM 295 O LYS A 20 -11.497 -3.495 -7.150 1.00 1.00 O ATOM 296 CB LYS A 20 -11.590 -5.382 -9.916 1.00 1.00 C ATOM 297 CG LYS A 20 -12.054 -3.971 -10.281 1.00 1.00 C ATOM 298 CD LYS A 20 -10.857 -3.036 -10.486 1.00 1.00 C ATOM 299 CE LYS A 20 -10.216 -3.258 -11.857 1.00 1.00 C ATOM 300 NZ LYS A 20 -10.533 -2.132 -12.764 1.00 1.00 N ATOM 0 H LYS A 20 -13.127 -5.023 -7.223 1.00 1.00 H new ATOM 0 HA LYS A 20 -10.820 -6.405 -8.246 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -10.627 -5.584 -10.384 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.295 -6.114 -10.309 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -12.653 -4.005 -11.191 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -12.695 -3.579 -9.491 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.181 -1.999 -10.396 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.118 -3.208 -9.703 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -9.136 -3.353 -11.749 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -10.577 -4.192 -12.287 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -10.580 -2.478 -13.744 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -11.450 -1.720 -12.498 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -9.792 -1.406 -12.688 1.00 1.00 H new ATOM 313 N CYS A 21 -9.487 -4.337 -7.756 1.00 1.00 N ATOM 314 CA CYS A 21 -8.727 -3.265 -7.136 1.00 1.00 C ATOM 315 C CYS A 21 -8.603 -2.120 -8.144 1.00 1.00 C ATOM 316 O CYS A 21 -7.796 -2.187 -9.070 1.00 1.00 O ATOM 317 CB CYS A 21 -7.358 -3.747 -6.653 1.00 1.00 C ATOM 318 SG CYS A 21 -6.206 -2.416 -6.155 1.00 1.00 S ATOM 0 H CYS A 21 -8.922 -5.049 -8.218 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.250 -2.913 -6.247 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -7.503 -4.418 -5.806 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -6.894 -4.332 -7.447 1.00 1.00 H new ATOM 323 N ILE A 22 -9.415 -1.096 -7.931 1.00 1.00 N ATOM 324 CA ILE A 22 -9.409 0.059 -8.808 1.00 1.00 C ATOM 325 C ILE A 22 -8.491 1.133 -8.220 1.00 1.00 C ATOM 326 O ILE A 22 -8.799 1.715 -7.180 1.00 1.00 O ATOM 327 CB ILE A 22 -10.836 0.542 -9.068 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.192 0.428 -10.552 1.00 1.00 C ATOM 329 CG2 ILE A 22 -11.039 1.963 -8.538 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.622 -0.077 -10.734 1.00 1.00 C ATOM 0 H ILE A 22 -10.083 -1.043 -7.162 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.006 -0.205 -9.786 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.521 -0.107 -8.522 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.082 1.400 -11.032 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.497 -0.251 -11.045 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -12.062 2.282 -8.736 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.855 1.981 -7.464 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.345 2.640 -9.036 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.850 -0.149 -11.797 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -12.722 -1.060 -10.274 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -13.316 0.617 -10.260 1.00 1.00 H new ATOM 342 N GLY A 23 -7.385 1.364 -8.910 1.00 1.00 N ATOM 343 CA GLY A 23 -6.422 2.359 -8.469 1.00 1.00 C ATOM 344 C GLY A 23 -5.717 1.907 -7.187 1.00 1.00 C ATOM 345 O GLY A 23 -4.625 1.342 -7.241 1.00 1.00 O ATOM 0 H GLY A 23 -7.134 0.879 -9.772 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.685 2.530 -9.253 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.928 3.309 -8.295 1.00 1.00 H new ATOM 349 N VAL A 24 -6.369 2.175 -6.066 1.00 1.00 N ATOM 350 CA VAL A 24 -5.817 1.805 -4.773 1.00 1.00 C ATOM 351 C VAL A 24 -6.962 1.490 -3.808 1.00 1.00 C ATOM 352 O VAL A 24 -6.799 1.589 -2.593 1.00 1.00 O ATOM 353 CB VAL A 24 -4.892 2.911 -4.262 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.631 3.842 -3.299 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.643 2.320 -3.605 1.00 1.00 C ATOM 0 H VAL A 24 -7.274 2.644 -6.025 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.207 0.906 -4.861 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.571 3.503 -5.119 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.951 4.619 -2.950 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.475 4.302 -3.813 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -5.995 3.269 -2.446 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.002 3.127 -3.250 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -3.937 1.693 -2.763 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.099 1.718 -4.333 1.00 1.00 H new ATOM 365 N LYS A 25 -8.095 1.118 -4.384 1.00 1.00 N ATOM 366 CA LYS A 25 -9.266 0.788 -3.590 1.00 1.00 C ATOM 367 C LYS A 25 -10.004 -0.382 -4.240 1.00 1.00 C ATOM 368 O LYS A 25 -10.198 -0.402 -5.454 1.00 1.00 O ATOM 369 CB LYS A 25 -10.141 2.024 -3.386 1.00 1.00 C ATOM 370 CG LYS A 25 -10.722 2.515 -4.714 1.00 1.00 C ATOM 371 CD LYS A 25 -11.983 3.349 -4.488 1.00 1.00 C ATOM 372 CE LYS A 25 -13.197 2.452 -4.244 1.00 1.00 C ATOM 373 NZ LYS A 25 -14.444 3.250 -4.269 1.00 1.00 N ATOM 0 H LYS A 25 -8.227 1.038 -5.392 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.969 0.466 -2.592 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.951 1.789 -2.696 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -9.552 2.818 -2.928 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -9.978 3.111 -5.242 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -10.956 1.661 -5.350 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -11.838 4.010 -3.634 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -12.164 3.984 -5.356 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -13.241 1.674 -5.006 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -13.098 1.950 -3.281 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -15.259 2.626 -4.102 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -14.406 3.977 -3.526 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -14.544 3.709 -5.197 1.00 1.00 H new ATOM 386 N CYS A 26 -10.395 -1.330 -3.402 1.00 1.00 N ATOM 387 CA CYS A 26 -11.107 -2.504 -3.879 1.00 1.00 C ATOM 388 C CYS A 26 -12.529 -2.084 -4.251 1.00 1.00 C ATOM 389 O CYS A 26 -13.160 -1.305 -3.538 1.00 1.00 O ATOM 390 CB CYS A 26 -11.098 -3.631 -2.845 1.00 1.00 C ATOM 391 SG CYS A 26 -9.481 -3.914 -2.031 1.00 1.00 S ATOM 0 H CYS A 26 -10.232 -1.310 -2.395 1.00 1.00 H new ATOM 0 HA CYS A 26 -10.604 -2.904 -4.760 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -11.841 -3.408 -2.079 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.410 -4.555 -3.332 1.00 1.00 H new ATOM 396 N GLU A 27 -12.996 -2.617 -5.372 1.00 1.00 N ATOM 397 CA GLU A 27 -14.331 -2.306 -5.850 1.00 1.00 C ATOM 398 C GLU A 27 -15.192 -3.572 -5.876 1.00 1.00 C ATOM 399 O GLU A 27 -14.672 -4.679 -6.008 1.00 1.00 O ATOM 400 CB GLU A 27 -14.282 -1.648 -7.230 1.00 1.00 C ATOM 401 CG GLU A 27 -14.454 -0.131 -7.118 1.00 1.00 C ATOM 402 CD GLU A 27 -15.705 0.329 -7.869 1.00 1.00 C ATOM 403 OE1 GLU A 27 -15.994 -0.168 -8.964 1.00 1.00 O ATOM 404 OE2 GLU A 27 -16.387 1.247 -7.270 1.00 1.00 O ATOM 0 H GLU A 27 -12.472 -3.263 -5.962 1.00 1.00 H new ATOM 0 HA GLU A 27 -14.785 -1.593 -5.162 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.331 -1.876 -7.712 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.067 -2.061 -7.863 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -14.528 0.155 -6.069 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -13.575 0.370 -7.524 1.00 1.00 H new ATOM 412 N CYS A 28 -16.495 -3.366 -5.750 1.00 1.00 N ATOM 413 CA CYS A 28 -17.432 -4.476 -5.759 1.00 1.00 C ATOM 414 C CYS A 28 -18.458 -4.229 -6.867 1.00 1.00 C ATOM 415 O CYS A 28 -19.077 -3.170 -6.922 1.00 1.00 O ATOM 416 CB CYS A 28 -18.099 -4.663 -4.394 1.00 1.00 C ATOM 417 SG CYS A 28 -17.071 -5.521 -3.148 1.00 1.00 S ATOM 0 H CYS A 28 -16.924 -2.447 -5.641 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.899 -5.405 -5.960 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.376 -3.684 -4.004 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -19.023 -5.225 -4.531 1.00 1.00 H new ATOM 422 N VAL A 29 -18.605 -5.230 -7.724 1.00 1.00 N ATOM 423 CA VAL A 29 -19.546 -5.136 -8.828 1.00 1.00 C ATOM 424 C VAL A 29 -20.053 -6.536 -9.182 1.00 1.00 C ATOM 425 O VAL A 29 -19.474 -7.535 -8.758 1.00 1.00 O ATOM 426 CB VAL A 29 -18.893 -4.422 -10.012 1.00 1.00 C ATOM 427 CG1 VAL A 29 -18.722 -2.927 -9.724 1.00 1.00 C ATOM 428 CG2 VAL A 29 -17.552 -5.067 -10.372 1.00 1.00 C ATOM 0 H VAL A 29 -18.089 -6.109 -7.676 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.412 -4.539 -8.541 1.00 1.00 H new ATOM 0 HB VAL A 29 -19.555 -4.525 -10.871 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.255 -2.442 -10.582 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -19.698 -2.478 -9.540 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.091 -2.796 -8.845 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.110 -4.539 -11.217 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -16.879 -5.010 -9.516 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -17.711 -6.112 -10.639 1.00 1.00 H new ATOM 438 N LYS A 30 -21.130 -6.562 -9.953 1.00 1.00 N ATOM 439 CA LYS A 30 -21.720 -7.823 -10.369 1.00 1.00 C ATOM 440 C LYS A 30 -21.722 -7.904 -11.896 1.00 1.00 C ATOM 441 O LYS A 30 -21.050 -7.117 -12.562 1.00 1.00 O ATOM 442 CB LYS A 30 -23.106 -7.997 -9.742 1.00 1.00 C ATOM 443 CG LYS A 30 -24.203 -7.529 -10.702 1.00 1.00 C ATOM 444 CD LYS A 30 -25.392 -6.948 -9.934 1.00 1.00 C ATOM 445 CE LYS A 30 -26.679 -7.712 -10.257 1.00 1.00 C ATOM 446 NZ LYS A 30 -27.157 -8.450 -9.067 1.00 1.00 N ATOM 0 H LYS A 30 -21.609 -5.731 -10.300 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.123 -8.660 -10.008 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.264 -9.044 -9.485 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.163 -7.429 -8.813 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.801 -6.777 -11.380 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -24.536 -8.366 -11.316 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -25.196 -6.995 -8.863 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -25.516 -5.896 -10.189 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -27.447 -7.016 -10.593 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -26.499 -8.408 -11.076 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -28.030 -8.962 -9.304 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -26.429 -9.128 -8.764 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -27.348 -7.779 -8.296 1.00 1.00 H new