USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 257 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 5 GLN : amide:sc= 0.919 K(o=1.8,f=-7.2!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -162:sc= 0.862 (180deg=-1.08) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= -0.023 (180deg=-0.135) USER MOD Single : A 3 ASN : amide:sc= -0.374 K(o=-0.37,f=-5.5!) USER MOD Single : A 4 LYS NZ :NH3+ 163:sc= -0.0529 (180deg=-0.381) USER MOD Single : A 6 LYS NZ :NH3+ -146:sc= -0.151 (180deg=-1.57!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.464 F(o=-2!,f=-0.46) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 78:sc= 0.725 USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= -0.0328 (180deg=-0.222) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.488 7.332 0.745 1.00 0.00 N ATOM 2 CA LYS A 1 -22.847 6.363 -0.170 1.00 0.00 C ATOM 3 C LYS A 1 -21.328 6.498 -0.106 1.00 0.00 C ATOM 4 O LYS A 1 -20.718 7.204 -0.912 1.00 0.00 O ATOM 5 CB LYS A 1 -23.338 6.584 -1.606 1.00 0.00 C ATOM 6 CG LYS A 1 -22.842 5.539 -2.595 1.00 0.00 C ATOM 7 CD LYS A 1 -23.329 5.826 -4.007 1.00 0.00 C ATOM 8 CE LYS A 1 -22.870 4.755 -4.988 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.387 4.665 -5.067 1.00 0.00 N ATOM 0 H1 LYS A 1 -24.521 7.229 0.691 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.172 7.151 1.719 1.00 0.00 H new ATOM 0 H3 LYS A 1 -23.222 8.299 0.469 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.121 5.356 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -24.428 6.586 -1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.016 7.570 -1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.752 5.515 -2.584 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -23.186 4.552 -2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -24.418 5.882 -4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -22.958 6.799 -4.330 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -23.275 3.790 -4.685 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -23.272 4.974 -5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.118 4.064 -5.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -20.988 5.617 -5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -21.017 4.252 -4.187 1.00 0.00 H new ATOM 25 N ILE A 2 -20.720 5.828 0.860 1.00 0.00 N ATOM 26 CA ILE A 2 -19.280 5.838 1.010 1.00 0.00 C ATOM 27 C ILE A 2 -18.710 4.497 0.569 1.00 0.00 C ATOM 28 O ILE A 2 -19.142 3.448 1.046 1.00 0.00 O ATOM 29 CB ILE A 2 -18.877 6.108 2.476 1.00 0.00 C ATOM 30 CG1 ILE A 2 -19.277 7.525 2.895 1.00 0.00 C ATOM 31 CG2 ILE A 2 -17.388 5.893 2.666 1.00 0.00 C ATOM 32 CD1 ILE A 2 -18.993 7.828 4.351 1.00 0.00 C ATOM 0 H ILE A 2 -21.210 5.266 1.556 1.00 0.00 H new ATOM 0 HA ILE A 2 -18.878 6.637 0.387 1.00 0.00 H new ATOM 0 HB ILE A 2 -19.410 5.402 3.114 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -18.744 8.243 2.272 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -20.341 7.665 2.704 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -17.122 6.088 3.705 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -17.134 4.864 2.413 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -16.836 6.573 2.017 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -19.302 8.849 4.577 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -19.547 7.133 4.982 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -17.926 7.721 4.543 1.00 0.00 H new ATOM 44 N ASN A 3 -17.755 4.525 -0.349 1.00 0.00 N ATOM 45 CA ASN A 3 -17.154 3.295 -0.843 1.00 0.00 C ATOM 46 C ASN A 3 -16.347 2.625 0.252 1.00 0.00 C ATOM 47 O ASN A 3 -15.310 3.135 0.688 1.00 0.00 O ATOM 48 CB ASN A 3 -16.274 3.552 -2.060 1.00 0.00 C ATOM 49 CG ASN A 3 -15.625 2.284 -2.586 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.125 1.180 -2.376 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.513 2.433 -3.284 1.00 0.00 N ATOM 0 H ASN A 3 -17.382 5.379 -0.764 1.00 0.00 H new ATOM 0 HA ASN A 3 -17.963 2.631 -1.148 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.874 4.004 -2.850 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.498 4.272 -1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.039 1.616 -3.669 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.128 3.365 -3.437 1.00 0.00 H new ATOM 58 N LYS A 4 -16.832 1.475 0.676 1.00 0.00 N ATOM 59 CA LYS A 4 -16.227 0.736 1.766 1.00 0.00 C ATOM 60 C LYS A 4 -15.279 -0.311 1.219 1.00 0.00 C ATOM 61 O LYS A 4 -14.419 -0.818 1.934 1.00 0.00 O ATOM 62 CB LYS A 4 -17.299 0.076 2.632 1.00 0.00 C ATOM 63 CG LYS A 4 -18.287 1.060 3.244 1.00 0.00 C ATOM 64 CD LYS A 4 -17.587 2.070 4.140 1.00 0.00 C ATOM 65 CE LYS A 4 -18.580 2.997 4.824 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.552 2.249 5.664 1.00 0.00 N ATOM 0 H LYS A 4 -17.656 1.027 0.275 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.666 1.434 2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.847 -0.646 2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -16.813 -0.482 3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.819 1.584 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.033 0.515 3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.001 1.544 4.894 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.887 2.659 3.547 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -18.040 3.713 5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.119 3.571 4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.015 2.904 6.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -20.270 1.807 5.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -19.052 1.511 6.200 1.00 0.00 H new ATOM 80 N GLN A 5 -15.434 -0.620 -0.060 1.00 0.00 N ATOM 81 CA GLN A 5 -14.531 -1.532 -0.736 1.00 0.00 C ATOM 82 C GLN A 5 -13.125 -0.949 -0.708 1.00 0.00 C ATOM 83 O GLN A 5 -12.143 -1.658 -0.494 1.00 0.00 O ATOM 84 CB GLN A 5 -14.977 -1.743 -2.178 1.00 0.00 C ATOM 85 CG GLN A 5 -14.276 -2.895 -2.876 1.00 0.00 C ATOM 86 CD GLN A 5 -14.585 -4.234 -2.238 1.00 0.00 C ATOM 87 OE1 GLN A 5 -13.883 -4.679 -1.330 1.00 0.00 O ATOM 88 NE2 GLN A 5 -15.643 -4.879 -2.699 1.00 0.00 N ATOM 0 H GLN A 5 -16.180 -0.250 -0.650 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.540 -2.496 -0.227 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.052 -1.922 -2.193 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.798 -0.827 -2.741 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.576 -2.917 -3.924 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.199 -2.727 -2.856 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -16.198 -4.475 -3.453 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -15.904 -5.781 -2.300 1.00 0.00 H new ATOM 97 N LYS A 6 -13.052 0.364 -0.909 1.00 0.00 N ATOM 98 CA LYS A 6 -11.792 1.097 -0.875 1.00 0.00 C ATOM 99 C LYS A 6 -11.046 0.881 0.436 1.00 0.00 C ATOM 100 O LYS A 6 -9.815 0.862 0.459 1.00 0.00 O ATOM 101 CB LYS A 6 -12.045 2.576 -1.096 1.00 0.00 C ATOM 102 CG LYS A 6 -10.888 3.451 -0.653 1.00 0.00 C ATOM 103 CD LYS A 6 -10.994 4.861 -1.200 1.00 0.00 C ATOM 104 CE LYS A 6 -11.889 5.750 -0.346 1.00 0.00 C ATOM 105 NZ LYS A 6 -13.335 5.446 -0.521 1.00 0.00 N ATOM 0 H LYS A 6 -13.865 0.949 -1.100 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.163 0.713 -1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.240 2.751 -2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.943 2.870 -0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.858 3.487 0.436 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.950 3.005 -0.983 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.998 5.301 -1.258 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.386 4.825 -2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.621 5.628 0.703 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.708 6.794 -0.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.887 6.323 -0.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.491 5.028 -1.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.640 4.774 0.212 1.00 0.00 H new ATOM 119 N ILE A 7 -11.785 0.720 1.523 1.00 0.00 N ATOM 120 CA ILE A 7 -11.166 0.435 2.812 1.00 0.00 C ATOM 121 C ILE A 7 -10.302 -0.826 2.741 1.00 0.00 C ATOM 122 O ILE A 7 -9.192 -0.850 3.275 1.00 0.00 O ATOM 123 CB ILE A 7 -12.191 0.324 3.956 1.00 0.00 C ATOM 124 CG1 ILE A 7 -12.679 1.719 4.326 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.575 -0.354 5.171 1.00 0.00 C ATOM 126 CD1 ILE A 7 -13.967 2.114 3.666 1.00 0.00 C ATOM 0 H ILE A 7 -12.803 0.781 1.541 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.527 1.288 3.040 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.032 -0.284 3.621 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.806 1.773 5.407 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.910 2.444 4.059 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.318 -0.421 5.966 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.243 -1.356 4.899 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.722 0.229 5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.244 3.120 3.982 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.842 2.096 2.583 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -14.752 1.414 3.952 1.00 0.00 H new ATOM 138 N LYS A 8 -10.782 -1.860 2.044 1.00 0.00 N ATOM 139 CA LYS A 8 -9.983 -3.074 1.886 1.00 0.00 C ATOM 140 C LYS A 8 -8.895 -2.827 0.883 1.00 0.00 C ATOM 141 O LYS A 8 -7.821 -3.399 0.983 1.00 0.00 O ATOM 142 CB LYS A 8 -10.779 -4.287 1.410 1.00 0.00 C ATOM 143 CG LYS A 8 -12.045 -4.591 2.189 1.00 0.00 C ATOM 144 CD LYS A 8 -13.189 -3.710 1.736 1.00 0.00 C ATOM 145 CE LYS A 8 -14.527 -4.406 1.910 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.588 -5.673 1.134 1.00 0.00 N ATOM 0 H LYS A 8 -11.696 -1.881 1.592 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.593 -3.302 2.878 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.046 -4.136 0.364 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.131 -5.162 1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.314 -5.639 2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.866 -4.440 3.254 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.183 -2.782 2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.051 -3.441 0.689 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.694 -4.617 2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.328 -3.742 1.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.580 -5.964 1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.161 -5.527 0.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.065 -6.416 1.641 1.00 0.00 H new ATOM 160 N ASN A 9 -9.186 -1.984 -0.095 1.00 0.00 N ATOM 161 CA ASN A 9 -8.203 -1.637 -1.102 1.00 0.00 C ATOM 162 C ASN A 9 -6.958 -1.092 -0.432 1.00 0.00 C ATOM 163 O ASN A 9 -5.864 -1.632 -0.590 1.00 0.00 O ATOM 164 CB ASN A 9 -8.739 -0.582 -2.072 1.00 0.00 C ATOM 165 CG ASN A 9 -9.624 -1.135 -3.169 1.00 0.00 C ATOM 166 OD1 ASN A 9 -10.893 -1.329 -2.860 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -9.163 -1.408 -4.277 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.092 -1.530 -0.211 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.972 -2.542 -1.664 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.302 0.161 -1.507 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.896 -0.064 -2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.176 -1.242 -4.474 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.768 -1.800 -4.999 1.00 0.00 H new ATOM 174 N GLY A 10 -7.150 -0.035 0.347 1.00 0.00 N ATOM 175 CA GLY A 10 -6.052 0.588 1.049 1.00 0.00 C ATOM 176 C GLY A 10 -5.443 -0.329 2.080 1.00 0.00 C ATOM 177 O GLY A 10 -4.234 -0.327 2.273 1.00 0.00 O ATOM 0 H GLY A 10 -8.058 0.403 0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.287 0.886 0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.403 1.498 1.536 1.00 0.00 H new ATOM 181 N ALA A 11 -6.279 -1.123 2.731 1.00 0.00 N ATOM 182 CA ALA A 11 -5.807 -2.082 3.718 1.00 0.00 C ATOM 183 C ALA A 11 -5.005 -3.202 3.056 1.00 0.00 C ATOM 184 O ALA A 11 -4.114 -3.790 3.667 1.00 0.00 O ATOM 185 CB ALA A 11 -6.983 -2.652 4.496 1.00 0.00 C ATOM 0 H ALA A 11 -7.290 -1.122 2.593 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.145 -1.564 4.412 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.619 -3.369 5.232 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.508 -1.844 5.005 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.666 -3.152 3.809 1.00 0.00 H new ATOM 191 N LYS A 12 -5.314 -3.474 1.792 1.00 0.00 N ATOM 192 CA LYS A 12 -4.648 -4.528 1.047 1.00 0.00 C ATOM 193 C LYS A 12 -3.327 -4.033 0.476 1.00 0.00 C ATOM 194 O LYS A 12 -2.306 -4.719 0.548 1.00 0.00 O ATOM 195 CB LYS A 12 -5.586 -5.067 -0.040 1.00 0.00 C ATOM 196 CG LYS A 12 -4.893 -5.778 -1.183 1.00 0.00 C ATOM 197 CD LYS A 12 -4.532 -4.790 -2.263 1.00 0.00 C ATOM 198 CE LYS A 12 -4.070 -5.482 -3.535 1.00 0.00 C ATOM 199 NZ LYS A 12 -3.766 -4.513 -4.621 1.00 0.00 N ATOM 0 H LYS A 12 -6.027 -2.973 1.262 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.410 -5.352 1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.295 -5.755 0.420 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.165 -4.237 -0.445 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.994 -6.277 -0.820 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.545 -6.551 -1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.396 -4.163 -2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.743 -4.130 -1.902 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.182 -6.077 -3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.843 -6.173 -3.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.455 -5.028 -5.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.620 -3.963 -4.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.010 -3.869 -4.310 1.00 0.00 H new ATOM 213 N LYS A 13 -3.337 -2.830 -0.071 1.00 0.00 N ATOM 214 CA LYS A 13 -2.145 -2.270 -0.658 1.00 0.00 C ATOM 215 C LYS A 13 -1.313 -1.558 0.387 1.00 0.00 C ATOM 216 O LYS A 13 -0.248 -1.084 0.092 1.00 0.00 O ATOM 217 CB LYS A 13 -2.481 -1.294 -1.774 1.00 0.00 C ATOM 218 CG LYS A 13 -3.343 -0.151 -1.292 1.00 0.00 C ATOM 219 CD LYS A 13 -3.069 1.134 -2.035 1.00 0.00 C ATOM 220 CE LYS A 13 -4.008 2.212 -1.544 1.00 0.00 C ATOM 221 NZ LYS A 13 -3.613 3.567 -2.011 1.00 0.00 N ATOM 0 H LYS A 13 -4.159 -2.228 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.574 -3.100 -1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.558 -0.897 -2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.997 -1.824 -2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.393 -0.418 -1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.171 0.005 -0.227 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.034 1.441 -1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.201 0.982 -3.106 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.019 1.993 -1.888 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.032 2.200 -0.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.288 4.270 -1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.659 3.790 -1.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.615 3.590 -3.051 1.00 0.00 H new ATOM 235 N ALA A 14 -1.781 -1.473 1.612 1.00 0.00 N ATOM 236 CA ALA A 14 -0.941 -0.928 2.671 1.00 0.00 C ATOM 237 C ALA A 14 0.183 -1.902 2.943 1.00 0.00 C ATOM 238 O ALA A 14 1.180 -1.582 3.580 1.00 0.00 O ATOM 239 CB ALA A 14 -1.744 -0.686 3.933 1.00 0.00 C ATOM 0 H ALA A 14 -2.714 -1.765 1.902 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.535 0.032 2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.092 -0.279 4.706 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.545 0.023 3.724 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.173 -1.627 4.278 1.00 0.00 H new ATOM 245 N LEU A 15 -0.035 -3.107 2.469 1.00 0.00 N ATOM 246 CA LEU A 15 0.961 -4.154 2.482 1.00 0.00 C ATOM 247 C LEU A 15 1.629 -4.235 1.113 1.00 0.00 C ATOM 248 O LEU A 15 2.822 -4.527 0.994 1.00 0.00 O ATOM 249 CB LEU A 15 0.259 -5.462 2.807 1.00 0.00 C ATOM 250 CG LEU A 15 -0.860 -5.315 3.834 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.785 -6.518 3.802 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.285 -5.116 5.230 1.00 0.00 C ATOM 0 H LEU A 15 -0.923 -3.392 2.057 1.00 0.00 H new ATOM 0 HA LEU A 15 1.729 -3.950 3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.154 -5.881 1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.993 -6.176 3.181 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.444 -4.432 3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.574 -6.390 4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.229 -6.609 2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.217 -7.420 4.030 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.099 -5.013 5.948 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.328 -5.977 5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.328 -4.215 5.246 1.00 0.00 H new ATOM 264 N GLY A 16 0.843 -3.941 0.084 1.00 0.00 N ATOM 265 CA GLY A 16 1.319 -4.017 -1.280 1.00 0.00 C ATOM 266 C GLY A 16 2.168 -2.829 -1.650 1.00 0.00 C ATOM 267 O GLY A 16 3.298 -2.970 -2.109 1.00 0.00 O ATOM 0 H GLY A 16 -0.130 -3.647 0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.898 -4.931 -1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.468 -4.079 -1.958 1.00 0.00 H new ATOM 271 N VAL A 17 1.624 -1.652 -1.412 1.00 0.00 N ATOM 272 CA VAL A 17 2.288 -0.403 -1.755 1.00 0.00 C ATOM 273 C VAL A 17 3.386 -0.107 -0.759 1.00 0.00 C ATOM 274 O VAL A 17 4.320 0.631 -1.044 1.00 0.00 O ATOM 275 CB VAL A 17 1.285 0.767 -1.823 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.042 1.413 -0.465 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.717 1.798 -2.855 1.00 0.00 C ATOM 0 H VAL A 17 0.710 -1.531 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 17 2.730 -0.515 -2.745 1.00 0.00 H new ATOM 0 HB VAL A 17 0.331 0.344 -2.140 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.328 2.230 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.642 0.670 0.225 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.982 1.802 -0.074 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.992 2.612 -2.882 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.697 2.194 -2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.772 1.329 -3.837 1.00 0.00 H new ATOM 287 N ALA A 18 3.271 -0.705 0.408 1.00 0.00 N ATOM 288 CA ALA A 18 4.351 -0.668 1.386 1.00 0.00 C ATOM 289 C ALA A 18 5.598 -1.324 0.807 1.00 0.00 C ATOM 290 O ALA A 18 6.723 -0.965 1.140 1.00 0.00 O ATOM 291 CB ALA A 18 3.951 -1.365 2.670 1.00 0.00 C ATOM 0 H ALA A 18 2.445 -1.223 0.707 1.00 0.00 H new ATOM 0 HA ALA A 18 4.563 0.376 1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.777 -1.321 3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.079 -0.870 3.096 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.709 -2.407 2.459 1.00 0.00 H new ATOM 297 N SER A 19 5.383 -2.256 -0.109 1.00 0.00 N ATOM 298 CA SER A 19 6.468 -2.965 -0.749 1.00 0.00 C ATOM 299 C SER A 19 6.881 -2.194 -1.989 1.00 0.00 C ATOM 300 O SER A 19 7.712 -2.636 -2.778 1.00 0.00 O ATOM 301 CB SER A 19 6.018 -4.375 -1.118 1.00 0.00 C ATOM 302 OG SER A 19 5.470 -5.040 0.011 1.00 0.00 O ATOM 0 H SER A 19 4.455 -2.537 -0.425 1.00 0.00 H new ATOM 0 HA SER A 19 7.318 -3.047 -0.072 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.275 -4.328 -1.914 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.864 -4.942 -1.505 1.00 0.00 H new ATOM 0 HG SER A 19 4.560 -4.714 0.173 1.00 0.00 H new ATOM 308 N LYS A 20 6.278 -1.025 -2.143 1.00 0.00 N ATOM 309 CA LYS A 20 6.575 -0.146 -3.245 1.00 0.00 C ATOM 310 C LYS A 20 7.270 1.092 -2.711 1.00 0.00 C ATOM 311 O LYS A 20 7.533 2.048 -3.439 1.00 0.00 O ATOM 312 CB LYS A 20 5.297 0.242 -3.994 1.00 0.00 C ATOM 313 CG LYS A 20 4.915 -0.709 -5.125 1.00 0.00 C ATOM 314 CD LYS A 20 4.897 -2.162 -4.677 1.00 0.00 C ATOM 315 CE LYS A 20 4.398 -3.081 -5.777 1.00 0.00 C ATOM 316 NZ LYS A 20 2.968 -2.838 -6.098 1.00 0.00 N ATOM 0 H LYS A 20 5.570 -0.666 -1.503 1.00 0.00 H new ATOM 0 HA LYS A 20 7.228 -0.661 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.473 0.289 -3.282 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.421 1.244 -4.405 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.931 -0.437 -5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.621 -0.594 -5.948 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.901 -2.463 -4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.259 -2.265 -3.799 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.001 -2.935 -6.673 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.530 -4.119 -5.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.597 -3.633 -6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.424 -2.751 -5.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.880 -1.959 -6.647 1.00 0.00 H new ATOM 330 N VAL A 21 7.562 1.053 -1.414 1.00 0.00 N ATOM 331 CA VAL A 21 8.137 2.190 -0.719 1.00 0.00 C ATOM 332 C VAL A 21 9.271 1.736 0.195 1.00 0.00 C ATOM 333 O VAL A 21 10.291 2.403 0.315 1.00 0.00 O ATOM 334 CB VAL A 21 7.073 2.952 0.112 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.856 3.279 -0.729 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.660 2.173 1.353 1.00 0.00 C ATOM 0 H VAL A 21 7.406 0.237 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 21 8.528 2.870 -1.476 1.00 0.00 H new ATOM 0 HB VAL A 21 7.533 3.885 0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.126 3.813 -0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.153 3.904 -1.571 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.412 2.356 -1.101 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.913 2.741 1.908 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.238 1.213 1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.532 2.006 1.985 1.00 0.00 H new ATOM 346 N ALA A 22 9.096 0.582 0.819 1.00 0.00 N ATOM 347 CA ALA A 22 10.106 0.034 1.709 1.00 0.00 C ATOM 348 C ALA A 22 11.388 -0.327 0.956 1.00 0.00 C ATOM 349 O ALA A 22 12.475 0.070 1.378 1.00 0.00 O ATOM 350 CB ALA A 22 9.542 -1.169 2.441 1.00 0.00 C ATOM 0 H ALA A 22 8.260 0.005 0.725 1.00 0.00 H new ATOM 0 HA ALA A 22 10.374 0.798 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.301 -1.578 3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.673 -0.865 3.024 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.246 -1.929 1.718 1.00 0.00 H new ATOM 356 N PRO A 23 11.307 -1.054 -0.181 1.00 0.00 N ATOM 357 CA PRO A 23 12.498 -1.442 -0.924 1.00 0.00 C ATOM 358 C PRO A 23 13.121 -0.252 -1.631 1.00 0.00 C ATOM 359 O PRO A 23 14.308 -0.258 -1.955 1.00 0.00 O ATOM 360 CB PRO A 23 11.995 -2.466 -1.949 1.00 0.00 C ATOM 361 CG PRO A 23 10.582 -2.754 -1.573 1.00 0.00 C ATOM 362 CD PRO A 23 10.093 -1.545 -0.839 1.00 0.00 C ATOM 0 HA PRO A 23 13.271 -1.844 -0.269 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.057 -2.069 -2.962 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.599 -3.373 -1.925 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.975 -2.945 -2.458 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.519 -3.643 -0.945 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.672 -0.803 -1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.315 -1.796 -0.118 1.00 0.00 H new ATOM 370 N VAL A 24 12.315 0.780 -1.861 1.00 0.00 N ATOM 371 CA VAL A 24 12.809 1.969 -2.537 1.00 0.00 C ATOM 372 C VAL A 24 13.583 2.851 -1.559 1.00 0.00 C ATOM 373 O VAL A 24 14.647 3.354 -1.887 1.00 0.00 O ATOM 374 CB VAL A 24 11.693 2.778 -3.246 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.785 1.842 -4.010 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.896 3.647 -2.289 1.00 0.00 C ATOM 0 H VAL A 24 11.332 0.816 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 24 13.481 1.627 -3.324 1.00 0.00 H new ATOM 0 HB VAL A 24 12.179 3.460 -3.944 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.003 2.417 -4.506 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.366 1.301 -4.757 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.330 1.132 -3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.130 4.189 -2.843 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.423 3.018 -1.535 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.563 4.358 -1.802 1.00 0.00 H new ATOM 386 N VAL A 25 13.072 2.994 -0.338 1.00 0.00 N ATOM 387 CA VAL A 25 13.770 3.755 0.697 1.00 0.00 C ATOM 388 C VAL A 25 15.030 3.034 1.093 1.00 0.00 C ATOM 389 O VAL A 25 16.003 3.630 1.537 1.00 0.00 O ATOM 390 CB VAL A 25 12.879 3.977 1.931 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.643 4.673 3.047 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.674 4.796 1.530 1.00 0.00 C ATOM 0 H VAL A 25 12.181 2.595 -0.041 1.00 0.00 H new ATOM 0 HA VAL A 25 14.021 4.734 0.288 1.00 0.00 H new ATOM 0 HB VAL A 25 12.557 3.007 2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.985 4.815 3.905 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.496 4.061 3.341 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.996 5.643 2.696 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.038 4.957 2.400 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.002 5.758 1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.111 4.264 0.763 1.00 0.00 H new ATOM 402 N ALA A 26 15.017 1.751 0.867 1.00 0.00 N ATOM 403 CA ALA A 26 16.179 0.931 1.082 1.00 0.00 C ATOM 404 C ALA A 26 17.205 1.157 -0.024 1.00 0.00 C ATOM 405 O ALA A 26 18.250 0.510 -0.070 1.00 0.00 O ATOM 406 CB ALA A 26 15.730 -0.499 1.154 1.00 0.00 C ATOM 0 H ALA A 26 14.201 1.242 0.528 1.00 0.00 H new ATOM 0 HA ALA A 26 16.671 1.197 2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.594 -1.144 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.027 -0.619 1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.243 -0.775 0.219 1.00 0.00 H new ATOM 412 N ALA A 27 16.868 2.079 -0.918 1.00 0.00 N ATOM 413 CA ALA A 27 17.777 2.546 -1.949 1.00 0.00 C ATOM 414 C ALA A 27 17.989 4.057 -1.818 1.00 0.00 C ATOM 415 O ALA A 27 18.989 4.602 -2.285 1.00 0.00 O ATOM 416 CB ALA A 27 17.223 2.203 -3.325 1.00 0.00 C ATOM 0 H ALA A 27 15.951 2.524 -0.945 1.00 0.00 H new ATOM 0 HA ALA A 27 18.739 2.049 -1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.911 2.557 -4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.107 1.123 -3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.254 2.684 -3.457 1.00 0.00 H new ATOM 422 N PHE A 28 17.033 4.728 -1.180 1.00 0.00 N ATOM 423 CA PHE A 28 17.117 6.165 -0.953 1.00 0.00 C ATOM 424 C PHE A 28 17.916 6.455 0.303 1.00 0.00 C ATOM 425 O PHE A 28 18.739 7.368 0.340 1.00 0.00 O ATOM 426 CB PHE A 28 15.715 6.764 -0.840 1.00 0.00 C ATOM 427 CG PHE A 28 15.047 6.963 -2.155 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.156 6.024 -2.597 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.310 8.067 -2.947 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.528 6.157 -3.798 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.677 8.216 -4.168 1.00 0.00 C ATOM 432 CZ PHE A 28 13.781 7.255 -4.595 1.00 0.00 C ATOM 0 H PHE A 28 16.187 4.295 -0.810 1.00 0.00 H new ATOM 0 HA PHE A 28 17.626 6.623 -1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.098 6.111 -0.223 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.778 7.722 -0.325 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.947 5.161 -1.982 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.012 8.815 -2.610 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.830 5.401 -4.128 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.882 9.079 -4.784 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.282 7.362 -5.547 1.00 0.00 H new ATOM 442 N ALA A 29 17.670 5.660 1.328 1.00 0.00 N ATOM 443 CA ALA A 29 18.387 5.776 2.578 1.00 0.00 C ATOM 444 C ALA A 29 19.720 5.051 2.464 1.00 0.00 C ATOM 445 O ALA A 29 20.775 5.614 2.758 1.00 0.00 O ATOM 446 CB ALA A 29 17.544 5.196 3.699 1.00 0.00 C ATOM 0 H ALA A 29 16.969 4.919 1.315 1.00 0.00 H new ATOM 0 HA ALA A 29 18.583 6.825 2.802 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.083 5.283 4.642 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.603 5.743 3.767 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.339 4.145 3.494 1.00 0.00 H new ATOM 452 N ARG A 30 19.655 3.801 2.022 1.00 0.00 N ATOM 453 CA ARG A 30 20.848 3.010 1.770 1.00 0.00 C ATOM 454 C ARG A 30 21.413 3.295 0.385 1.00 0.00 C ATOM 455 O ARG A 30 22.390 4.064 0.288 1.00 0.00 O ATOM 456 CB ARG A 30 20.536 1.536 1.918 1.00 0.00 C ATOM 457 CG ARG A 30 20.525 1.078 3.359 1.00 0.00 C ATOM 458 CD ARG A 30 20.154 -0.377 3.436 1.00 0.00 C ATOM 459 NE ARG A 30 18.716 -0.569 3.606 1.00 0.00 N ATOM 460 CZ ARG A 30 18.112 -1.756 3.555 1.00 0.00 C ATOM 461 NH1 ARG A 30 18.802 -2.847 3.242 1.00 0.00 N ATOM 462 NH2 ARG A 30 16.815 -1.850 3.813 1.00 0.00 N ATOM 463 OXT ARG A 30 20.871 2.764 -0.601 1.00 0.00 O ATOM 0 H ARG A 30 18.780 3.312 1.830 1.00 0.00 H new ATOM 0 HA ARG A 30 21.603 3.289 2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.565 1.329 1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.274 0.956 1.364 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.507 1.235 3.806 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.814 1.673 3.932 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.482 -0.883 2.528 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.682 -0.842 4.268 1.00 0.00 H new ATOM 0 HE ARG A 30 18.139 0.255 3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.799 -2.779 3.039 1.00 0.00 H new ATOM 0 HH12 ARG A 30 18.335 -3.753 3.205 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.280 -1.014 4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.352 -2.758 3.774 1.00 0.00 H new TER 477 ARG A 30