USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 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 Single : A 1 LYS N :NH3+ -168:sc= -0.147 (180deg=-0.402) USER MOD Single : A 1 LYS NZ :NH3+ -162:sc= -0.0449 (180deg=-0.379) USER MOD Single : A 3 ASN : amide:sc= -0.144 K(o=-0.14,f=-3.4!) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.045 (180deg=-0.297) USER MOD Single : A 5 GLN : amide:sc= -0.599 X(o=-0.6,f=-0.3) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= 1.07 (180deg=0.916) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -6.33! C(o=-7.1!,f=-6.3!) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0586) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= -0.0368 (180deg=-0.246) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.250 12.100 -2.753 1.00 0.00 N ATOM 2 CA LYS A 1 -13.885 11.822 -2.251 1.00 0.00 C ATOM 3 C LYS A 1 -13.924 10.821 -1.107 1.00 0.00 C ATOM 4 O LYS A 1 -12.903 10.234 -0.743 1.00 0.00 O ATOM 5 CB LYS A 1 -13.203 13.115 -1.792 1.00 0.00 C ATOM 6 CG LYS A 1 -13.065 14.154 -2.893 1.00 0.00 C ATOM 7 CD LYS A 1 -12.251 13.629 -4.066 1.00 0.00 C ATOM 8 CE LYS A 1 -12.250 14.611 -5.226 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.617 14.830 -5.774 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.190 12.619 -3.652 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.754 11.203 -2.904 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.766 12.674 -2.056 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.308 11.393 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.773 13.544 -0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.213 12.876 -1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.055 14.449 -3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.589 15.048 -2.491 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.226 13.442 -3.745 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.660 12.674 -4.396 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.836 15.563 -4.894 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.598 14.238 -6.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.547 15.246 -6.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.118 13.921 -5.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.141 15.476 -5.151 1.00 0.00 H new ATOM 25 N ILE A 2 -15.105 10.625 -0.547 1.00 0.00 N ATOM 26 CA ILE A 2 -15.291 9.665 0.518 1.00 0.00 C ATOM 27 C ILE A 2 -15.776 8.341 -0.056 1.00 0.00 C ATOM 28 O ILE A 2 -16.702 8.308 -0.869 1.00 0.00 O ATOM 29 CB ILE A 2 -16.304 10.166 1.568 1.00 0.00 C ATOM 30 CG1 ILE A 2 -15.780 11.424 2.276 1.00 0.00 C ATOM 31 CG2 ILE A 2 -16.600 9.065 2.569 1.00 0.00 C ATOM 32 CD1 ILE A 2 -14.473 11.220 3.017 1.00 0.00 C ATOM 0 H ILE A 2 -15.953 11.124 -0.817 1.00 0.00 H new ATOM 0 HA ILE A 2 -14.328 9.530 1.010 1.00 0.00 H new ATOM 0 HB ILE A 2 -17.231 10.433 1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -15.647 12.214 1.537 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -16.535 11.771 2.982 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -17.316 9.427 3.307 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -17.019 8.203 2.049 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -15.678 8.772 3.071 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -14.172 12.156 3.489 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -14.604 10.454 3.781 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -13.702 10.904 2.314 1.00 0.00 H new ATOM 44 N ASN A 3 -15.142 7.265 0.367 1.00 0.00 N ATOM 45 CA ASN A 3 -15.480 5.931 -0.101 1.00 0.00 C ATOM 46 C ASN A 3 -14.895 4.900 0.848 1.00 0.00 C ATOM 47 O ASN A 3 -13.677 4.789 0.990 1.00 0.00 O ATOM 48 CB ASN A 3 -14.952 5.728 -1.520 1.00 0.00 C ATOM 49 CG ASN A 3 -15.081 4.300 -2.019 1.00 0.00 C ATOM 50 OD1 ASN A 3 -15.970 3.551 -1.608 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.195 3.917 -2.923 1.00 0.00 N ATOM 0 H ASN A 3 -14.379 7.288 1.044 1.00 0.00 H new ATOM 0 HA ASN A 3 -16.563 5.812 -0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -15.491 6.391 -2.197 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.903 6.022 -1.554 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.232 2.972 -3.305 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.474 4.566 -3.238 1.00 0.00 H new ATOM 58 N LYS A 4 -15.768 4.134 1.477 1.00 0.00 N ATOM 59 CA LYS A 4 -15.361 3.239 2.549 1.00 0.00 C ATOM 60 C LYS A 4 -14.753 1.976 1.981 1.00 0.00 C ATOM 61 O LYS A 4 -13.988 1.290 2.654 1.00 0.00 O ATOM 62 CB LYS A 4 -16.544 2.902 3.458 1.00 0.00 C ATOM 63 CG LYS A 4 -17.142 4.113 4.160 1.00 0.00 C ATOM 64 CD LYS A 4 -16.110 4.827 5.021 1.00 0.00 C ATOM 65 CE LYS A 4 -16.716 5.993 5.785 1.00 0.00 C ATOM 66 NZ LYS A 4 -17.801 5.556 6.702 1.00 0.00 N ATOM 0 H LYS A 4 -16.765 4.113 1.265 1.00 0.00 H new ATOM 0 HA LYS A 4 -14.607 3.749 3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.320 2.417 2.865 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -16.220 2.181 4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -17.539 4.805 3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -17.980 3.797 4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -15.673 4.119 5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -15.299 5.189 4.389 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.937 6.494 6.359 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -17.111 6.723 5.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -18.012 6.317 7.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -18.655 5.337 6.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -17.497 4.707 7.220 1.00 0.00 H new ATOM 80 N GLN A 5 -15.088 1.680 0.737 1.00 0.00 N ATOM 81 CA GLN A 5 -14.474 0.571 0.033 1.00 0.00 C ATOM 82 C GLN A 5 -12.991 0.855 -0.152 1.00 0.00 C ATOM 83 O GLN A 5 -12.150 -0.029 -0.002 1.00 0.00 O ATOM 84 CB GLN A 5 -15.141 0.378 -1.322 1.00 0.00 C ATOM 85 CG GLN A 5 -14.550 -0.750 -2.147 1.00 0.00 C ATOM 86 CD GLN A 5 -14.668 -2.105 -1.472 1.00 0.00 C ATOM 87 OE1 GLN A 5 -15.665 -2.805 -1.633 1.00 0.00 O ATOM 88 NE2 GLN A 5 -13.641 -2.497 -0.736 1.00 0.00 N ATOM 0 H GLN A 5 -15.783 2.194 0.195 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.599 -0.342 0.615 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.203 0.184 -1.168 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.065 1.306 -1.888 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.052 -0.787 -3.114 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.499 -0.538 -2.342 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.830 -1.888 -0.626 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.660 -3.409 -0.279 1.00 0.00 H new ATOM 97 N LYS A 6 -12.691 2.111 -0.454 1.00 0.00 N ATOM 98 CA LYS A 6 -11.323 2.564 -0.650 1.00 0.00 C ATOM 99 C LYS A 6 -10.482 2.379 0.600 1.00 0.00 C ATOM 100 O LYS A 6 -9.278 2.127 0.513 1.00 0.00 O ATOM 101 CB LYS A 6 -11.319 4.015 -1.079 1.00 0.00 C ATOM 102 CG LYS A 6 -10.002 4.713 -0.814 1.00 0.00 C ATOM 103 CD LYS A 6 -9.964 6.069 -1.469 1.00 0.00 C ATOM 104 CE LYS A 6 -10.926 7.040 -0.805 1.00 0.00 C ATOM 105 NZ LYS A 6 -10.784 8.416 -1.348 1.00 0.00 N ATOM 0 H LYS A 6 -13.391 2.844 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.877 1.953 -1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.545 4.073 -2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.115 4.544 -0.555 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.854 4.821 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.181 4.102 -1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.951 6.469 -1.420 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.217 5.971 -2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.950 6.695 -0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.745 7.053 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.607 8.987 -1.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.917 8.850 -0.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.728 8.376 -2.386 1.00 0.00 H new ATOM 119 N ILE A 7 -11.106 2.508 1.761 1.00 0.00 N ATOM 120 CA ILE A 7 -10.406 2.250 3.006 1.00 0.00 C ATOM 121 C ILE A 7 -9.795 0.847 2.999 1.00 0.00 C ATOM 122 O ILE A 7 -8.687 0.653 3.496 1.00 0.00 O ATOM 123 CB ILE A 7 -11.288 2.459 4.254 1.00 0.00 C ATOM 124 CG1 ILE A 7 -11.407 3.952 4.538 1.00 0.00 C ATOM 125 CG2 ILE A 7 -10.697 1.749 5.462 1.00 0.00 C ATOM 126 CD1 ILE A 7 -12.665 4.578 4.017 1.00 0.00 C ATOM 0 H ILE A 7 -12.082 2.786 1.865 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.606 2.987 3.071 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.275 2.037 4.062 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.354 4.111 5.615 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.551 4.463 4.098 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.337 1.912 6.329 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.627 0.681 5.258 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.702 2.145 5.666 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -12.671 5.640 4.261 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.712 4.454 2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -13.528 4.096 4.476 1.00 0.00 H new ATOM 138 N LYS A 8 -10.480 -0.124 2.385 1.00 0.00 N ATOM 139 CA LYS A 8 -9.915 -1.467 2.291 1.00 0.00 C ATOM 140 C LYS A 8 -8.952 -1.548 1.129 1.00 0.00 C ATOM 141 O LYS A 8 -8.092 -2.426 1.101 1.00 0.00 O ATOM 142 CB LYS A 8 -10.950 -2.572 2.108 1.00 0.00 C ATOM 143 CG LYS A 8 -12.133 -2.516 3.051 1.00 0.00 C ATOM 144 CD LYS A 8 -13.198 -1.595 2.513 1.00 0.00 C ATOM 145 CE LYS A 8 -14.583 -2.040 2.941 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.779 -1.937 4.410 1.00 0.00 N ATOM 0 H LYS A 8 -11.399 -0.008 1.958 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.418 -1.631 3.247 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.321 -2.533 1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.454 -3.535 2.231 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.544 -3.516 3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.807 -2.170 4.032 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.015 -0.580 2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.143 -1.569 1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.331 -1.431 2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.744 -3.071 2.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.739 -2.252 4.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.083 -2.538 4.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.652 -0.949 4.709 1.00 0.00 H new ATOM 160 N ASN A 9 -9.103 -0.659 0.151 1.00 0.00 N ATOM 161 CA ASN A 9 -8.184 -0.659 -0.974 1.00 0.00 C ATOM 162 C ASN A 9 -6.798 -0.357 -0.444 1.00 0.00 C ATOM 163 O ASN A 9 -5.862 -1.139 -0.610 1.00 0.00 O ATOM 164 CB ASN A 9 -8.511 0.391 -2.056 1.00 0.00 C ATOM 165 CG ASN A 9 -9.946 0.417 -2.546 1.00 0.00 C ATOM 166 OD1 ASN A 9 -10.691 -0.644 -2.340 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -10.390 1.419 -3.101 1.00 0.00 N flip ATOM 0 H ASN A 9 -9.834 0.052 0.116 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.263 -1.639 -1.445 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.264 1.377 -1.663 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.859 0.217 -2.912 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.788 2.229 -3.248 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.360 1.441 -3.415 1.00 0.00 H new ATOM 174 N GLY A 10 -6.702 0.776 0.242 1.00 0.00 N ATOM 175 CA GLY A 10 -5.445 1.209 0.802 1.00 0.00 C ATOM 176 C GLY A 10 -4.977 0.315 1.921 1.00 0.00 C ATOM 177 O GLY A 10 -3.783 0.181 2.147 1.00 0.00 O ATOM 0 H GLY A 10 -7.485 1.406 0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.689 1.231 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.548 2.228 1.174 1.00 0.00 H new ATOM 181 N ALA A 11 -5.916 -0.313 2.614 1.00 0.00 N ATOM 182 CA ALA A 11 -5.579 -1.225 3.696 1.00 0.00 C ATOM 183 C ALA A 11 -5.020 -2.532 3.147 1.00 0.00 C ATOM 184 O ALA A 11 -4.184 -3.178 3.777 1.00 0.00 O ATOM 185 CB ALA A 11 -6.798 -1.490 4.566 1.00 0.00 C ATOM 0 H ALA A 11 -6.917 -0.207 2.446 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.810 -0.757 4.310 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.529 -2.174 5.371 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.153 -0.551 4.991 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.587 -1.935 3.960 1.00 0.00 H new ATOM 191 N LYS A 12 -5.470 -2.908 1.958 1.00 0.00 N ATOM 192 CA LYS A 12 -5.035 -4.152 1.345 1.00 0.00 C ATOM 193 C LYS A 12 -3.706 -3.969 0.628 1.00 0.00 C ATOM 194 O LYS A 12 -2.841 -4.845 0.668 1.00 0.00 O ATOM 195 CB LYS A 12 -6.131 -4.692 0.424 1.00 0.00 C ATOM 196 CG LYS A 12 -5.642 -5.515 -0.750 1.00 0.00 C ATOM 197 CD LYS A 12 -5.400 -4.617 -1.939 1.00 0.00 C ATOM 198 CE LYS A 12 -5.458 -5.382 -3.251 1.00 0.00 C ATOM 199 NZ LYS A 12 -4.497 -6.513 -3.288 1.00 0.00 N ATOM 0 H LYS A 12 -6.134 -2.370 1.401 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.866 -4.896 2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.812 -5.303 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.708 -3.850 0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.722 -6.036 -0.483 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.378 -6.278 -1.003 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.145 -3.821 -1.950 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.425 -4.140 -1.840 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.468 -5.762 -3.403 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.246 -4.701 -4.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.463 -6.908 -4.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.551 -6.174 -3.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.803 -7.250 -2.621 1.00 0.00 H new ATOM 213 N LYS A 13 -3.525 -2.820 -0.003 1.00 0.00 N ATOM 214 CA LYS A 13 -2.283 -2.523 -0.665 1.00 0.00 C ATOM 215 C LYS A 13 -1.319 -1.887 0.311 1.00 0.00 C ATOM 216 O LYS A 13 -0.200 -1.620 -0.032 1.00 0.00 O ATOM 217 CB LYS A 13 -2.489 -1.582 -1.837 1.00 0.00 C ATOM 218 CG LYS A 13 -3.088 -0.263 -1.405 1.00 0.00 C ATOM 219 CD LYS A 13 -2.457 0.920 -2.105 1.00 0.00 C ATOM 220 CE LYS A 13 -3.109 2.204 -1.637 1.00 0.00 C ATOM 221 NZ LYS A 13 -2.365 3.412 -2.081 1.00 0.00 N ATOM 0 H LYS A 13 -4.228 -2.083 -0.066 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.876 -3.462 -1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.534 -1.402 -2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.142 -2.054 -2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.159 -0.271 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.968 -0.149 -0.328 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.387 0.948 -1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.569 0.817 -3.184 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.130 2.249 -2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.174 2.200 -0.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.850 4.265 -1.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.399 3.385 -1.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.325 3.433 -3.120 1.00 0.00 H new ATOM 235 N ALA A 14 -1.749 -1.631 1.530 1.00 0.00 N ATOM 236 CA ALA A 14 -0.816 -1.170 2.552 1.00 0.00 C ATOM 237 C ALA A 14 0.182 -2.275 2.815 1.00 0.00 C ATOM 238 O ALA A 14 1.276 -2.056 3.326 1.00 0.00 O ATOM 239 CB ALA A 14 -1.540 -0.802 3.835 1.00 0.00 C ATOM 0 H ALA A 14 -2.716 -1.730 1.838 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.307 -0.274 2.197 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.817 -0.462 4.576 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.255 -0.004 3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.069 -1.675 4.217 1.00 0.00 H new ATOM 245 N LEU A 15 -0.243 -3.469 2.455 1.00 0.00 N ATOM 246 CA LEU A 15 0.578 -4.654 2.522 1.00 0.00 C ATOM 247 C LEU A 15 1.313 -4.845 1.199 1.00 0.00 C ATOM 248 O LEU A 15 2.472 -5.252 1.167 1.00 0.00 O ATOM 249 CB LEU A 15 -0.330 -5.845 2.796 1.00 0.00 C ATOM 250 CG LEU A 15 -1.487 -5.536 3.744 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.553 -6.618 3.668 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.989 -5.374 5.172 1.00 0.00 C ATOM 0 H LEU A 15 -1.184 -3.643 2.102 1.00 0.00 H new ATOM 0 HA LEU A 15 1.318 -4.560 3.317 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.734 -6.206 1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.266 -6.654 3.218 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.935 -4.593 3.431 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.367 -6.376 4.352 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.940 -6.677 2.651 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.118 -7.578 3.947 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.831 -5.154 5.828 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.507 -6.296 5.496 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.271 -4.555 5.216 1.00 0.00 H new ATOM 264 N GLY A 16 0.620 -4.527 0.110 1.00 0.00 N ATOM 265 CA GLY A 16 1.187 -4.667 -1.219 1.00 0.00 C ATOM 266 C GLY A 16 2.177 -3.574 -1.537 1.00 0.00 C ATOM 267 O GLY A 16 3.328 -3.834 -1.888 1.00 0.00 O ATOM 0 H GLY A 16 -0.336 -4.171 0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.680 -5.636 -1.301 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.385 -4.654 -1.957 1.00 0.00 H new ATOM 271 N VAL A 17 1.724 -2.346 -1.381 1.00 0.00 N ATOM 272 CA VAL A 17 2.517 -1.165 -1.704 1.00 0.00 C ATOM 273 C VAL A 17 3.641 -0.986 -0.706 1.00 0.00 C ATOM 274 O VAL A 17 4.595 -0.259 -0.950 1.00 0.00 O ATOM 275 CB VAL A 17 1.634 0.097 -1.735 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.484 0.730 -0.359 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.143 1.104 -2.756 1.00 0.00 C ATOM 0 H VAL A 17 0.792 -2.133 -1.025 1.00 0.00 H new ATOM 0 HA VAL A 17 2.948 -1.312 -2.694 1.00 0.00 H new ATOM 0 HB VAL A 17 0.639 -0.221 -2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.853 1.616 -0.433 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.025 0.014 0.323 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.466 1.014 0.020 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.498 1.983 -2.753 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.160 1.400 -2.500 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.136 0.652 -3.748 1.00 0.00 H new ATOM 287 N ALA A 18 3.515 -1.657 0.420 1.00 0.00 N ATOM 288 CA ALA A 18 4.594 -1.703 1.404 1.00 0.00 C ATOM 289 C ALA A 18 5.875 -2.246 0.770 1.00 0.00 C ATOM 290 O ALA A 18 6.982 -1.868 1.147 1.00 0.00 O ATOM 291 CB ALA A 18 4.199 -2.552 2.601 1.00 0.00 C ATOM 0 H ALA A 18 2.680 -2.180 0.683 1.00 0.00 H new ATOM 0 HA ALA A 18 4.779 -0.686 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.018 -2.571 3.320 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.313 -2.127 3.072 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.982 -3.568 2.271 1.00 0.00 H new ATOM 297 N SER A 19 5.712 -3.094 -0.236 1.00 0.00 N ATOM 298 CA SER A 19 6.837 -3.668 -0.948 1.00 0.00 C ATOM 299 C SER A 19 7.195 -2.772 -2.118 1.00 0.00 C ATOM 300 O SER A 19 8.067 -3.086 -2.924 1.00 0.00 O ATOM 301 CB SER A 19 6.473 -5.060 -1.451 1.00 0.00 C ATOM 302 OG SER A 19 6.149 -5.923 -0.375 1.00 0.00 O ATOM 0 H SER A 19 4.801 -3.400 -0.577 1.00 0.00 H new ATOM 0 HA SER A 19 7.692 -3.749 -0.277 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.627 -4.993 -2.135 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.307 -5.476 -2.016 1.00 0.00 H new ATOM 0 HG SER A 19 5.918 -6.809 -0.724 1.00 0.00 H new ATOM 308 N LYS A 20 6.501 -1.650 -2.201 1.00 0.00 N ATOM 309 CA LYS A 20 6.706 -0.701 -3.266 1.00 0.00 C ATOM 310 C LYS A 20 7.309 0.566 -2.693 1.00 0.00 C ATOM 311 O LYS A 20 7.465 1.573 -3.380 1.00 0.00 O ATOM 312 CB LYS A 20 5.384 -0.395 -3.975 1.00 0.00 C ATOM 313 CG LYS A 20 4.994 -1.406 -5.049 1.00 0.00 C ATOM 314 CD LYS A 20 4.928 -2.828 -4.510 1.00 0.00 C ATOM 315 CE LYS A 20 4.499 -3.821 -5.580 1.00 0.00 C ATOM 316 NZ LYS A 20 5.411 -3.801 -6.755 1.00 0.00 N ATOM 0 H LYS A 20 5.782 -1.377 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 20 7.390 -1.125 -4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.589 -0.350 -3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.451 0.593 -4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.025 -1.133 -5.466 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.716 -1.362 -5.865 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.905 -3.114 -4.120 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.227 -2.868 -3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.476 -4.825 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.484 -3.589 -5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.199 -4.611 -7.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.275 -2.916 -7.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.397 -3.862 -6.430 1.00 0.00 H new ATOM 330 N VAL A 21 7.643 0.491 -1.410 1.00 0.00 N ATOM 331 CA VAL A 21 8.147 1.627 -0.666 1.00 0.00 C ATOM 332 C VAL A 21 9.355 1.213 0.167 1.00 0.00 C ATOM 333 O VAL A 21 10.317 1.958 0.304 1.00 0.00 O ATOM 334 CB VAL A 21 7.061 2.232 0.262 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.785 2.508 -0.507 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.775 1.330 1.455 1.00 0.00 C ATOM 0 H VAL A 21 7.570 -0.365 -0.859 1.00 0.00 H new ATOM 0 HA VAL A 21 8.440 2.389 -1.388 1.00 0.00 H new ATOM 0 HB VAL A 21 7.450 3.176 0.642 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.039 2.932 0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.991 3.214 -1.312 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.406 1.577 -0.929 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.009 1.787 2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.424 0.360 1.102 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.687 1.196 2.036 1.00 0.00 H new ATOM 346 N ALA A 22 9.307 0.003 0.701 1.00 0.00 N ATOM 347 CA ALA A 22 10.398 -0.518 1.506 1.00 0.00 C ATOM 348 C ALA A 22 11.688 -0.657 0.691 1.00 0.00 C ATOM 349 O ALA A 22 12.747 -0.231 1.149 1.00 0.00 O ATOM 350 CB ALA A 22 9.989 -1.844 2.116 1.00 0.00 C ATOM 0 H ALA A 22 8.521 -0.638 0.590 1.00 0.00 H new ATOM 0 HA ALA A 22 10.607 0.192 2.306 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.808 -2.235 2.720 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.111 -1.700 2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.754 -2.553 1.322 1.00 0.00 H new ATOM 356 N PRO A 23 11.642 -1.233 -0.533 1.00 0.00 N ATOM 357 CA PRO A 23 12.839 -1.394 -1.349 1.00 0.00 C ATOM 358 C PRO A 23 13.298 -0.066 -1.931 1.00 0.00 C ATOM 359 O PRO A 23 14.464 0.099 -2.290 1.00 0.00 O ATOM 360 CB PRO A 23 12.414 -2.350 -2.472 1.00 0.00 C ATOM 361 CG PRO A 23 11.046 -2.818 -2.112 1.00 0.00 C ATOM 362 CD PRO A 23 10.463 -1.769 -1.219 1.00 0.00 C ATOM 0 HA PRO A 23 13.677 -1.774 -0.765 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.412 -1.843 -3.437 1.00 0.00 H new ATOM 0 HB3 PRO A 23 13.105 -3.189 -2.554 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.434 -2.953 -3.004 1.00 0.00 H new ATOM 0 HG3 PRO A 23 11.086 -3.782 -1.604 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.941 -0.999 -1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.743 -2.190 -0.517 1.00 0.00 H new ATOM 370 N VAL A 24 12.376 0.888 -2.007 1.00 0.00 N ATOM 371 CA VAL A 24 12.700 2.190 -2.573 1.00 0.00 C ATOM 372 C VAL A 24 13.379 3.071 -1.528 1.00 0.00 C ATOM 373 O VAL A 24 14.357 3.744 -1.823 1.00 0.00 O ATOM 374 CB VAL A 24 11.467 2.906 -3.185 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.669 1.938 -4.031 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.586 3.564 -2.138 1.00 0.00 C ATOM 0 H VAL A 24 11.412 0.786 -1.689 1.00 0.00 H new ATOM 0 HA VAL A 24 13.393 2.015 -3.396 1.00 0.00 H new ATOM 0 HB VAL A 24 11.844 3.710 -3.817 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.806 2.451 -4.455 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.296 1.556 -4.836 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.329 1.108 -3.411 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.740 4.048 -2.626 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.220 2.808 -1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.165 4.309 -1.592 1.00 0.00 H new ATOM 386 N VAL A 25 12.887 3.030 -0.291 1.00 0.00 N ATOM 387 CA VAL A 25 13.509 3.766 0.807 1.00 0.00 C ATOM 388 C VAL A 25 14.854 3.168 1.119 1.00 0.00 C ATOM 389 O VAL A 25 15.758 3.830 1.609 1.00 0.00 O ATOM 390 CB VAL A 25 12.619 3.754 2.061 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.310 4.439 3.231 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.308 4.442 1.747 1.00 0.00 C ATOM 0 H VAL A 25 12.060 2.495 -0.025 1.00 0.00 H new ATOM 0 HA VAL A 25 13.635 4.803 0.497 1.00 0.00 H new ATOM 0 HB VAL A 25 12.430 2.720 2.349 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.657 4.415 4.104 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.240 3.919 3.459 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.528 5.474 2.969 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.673 4.436 2.633 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.501 5.471 1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 25 10.805 3.914 0.937 1.00 0.00 H new ATOM 402 N ALA A 26 14.991 1.921 0.769 1.00 0.00 N ATOM 403 CA ALA A 26 16.249 1.236 0.873 1.00 0.00 C ATOM 404 C ALA A 26 17.223 1.742 -0.184 1.00 0.00 C ATOM 405 O ALA A 26 18.368 1.306 -0.260 1.00 0.00 O ATOM 406 CB ALA A 26 15.981 -0.232 0.741 1.00 0.00 C ATOM 0 H ALA A 26 14.231 1.348 0.402 1.00 0.00 H new ATOM 0 HA ALA A 26 16.718 1.429 1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.919 -0.781 0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.309 -0.552 1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.520 -0.432 -0.226 1.00 0.00 H new ATOM 412 N ALA A 27 16.739 2.667 -1.002 1.00 0.00 N ATOM 413 CA ALA A 27 17.563 3.353 -1.981 1.00 0.00 C ATOM 414 C ALA A 27 17.602 4.853 -1.681 1.00 0.00 C ATOM 415 O ALA A 27 18.516 5.559 -2.104 1.00 0.00 O ATOM 416 CB ALA A 27 17.027 3.104 -3.384 1.00 0.00 C ATOM 0 H ALA A 27 15.762 2.961 -1.003 1.00 0.00 H new ATOM 0 HA ALA A 27 18.579 2.962 -1.923 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.653 3.623 -4.110 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.039 2.034 -3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.005 3.476 -3.454 1.00 0.00 H new ATOM 422 N PHE A 28 16.594 5.330 -0.952 1.00 0.00 N ATOM 423 CA PHE A 28 16.512 6.732 -0.554 1.00 0.00 C ATOM 424 C PHE A 28 17.292 6.970 0.726 1.00 0.00 C ATOM 425 O PHE A 28 17.897 8.023 0.918 1.00 0.00 O ATOM 426 CB PHE A 28 15.053 7.140 -0.359 1.00 0.00 C ATOM 427 CG PHE A 28 14.335 7.424 -1.629 1.00 0.00 C ATOM 428 CD1 PHE A 28 13.587 6.435 -2.207 1.00 0.00 C ATOM 429 CD2 PHE A 28 14.403 8.663 -2.243 1.00 0.00 C ATOM 430 CE1 PHE A 28 12.913 6.648 -3.370 1.00 0.00 C ATOM 431 CE2 PHE A 28 13.724 8.894 -3.425 1.00 0.00 C ATOM 432 CZ PHE A 28 12.975 7.880 -3.992 1.00 0.00 C ATOM 0 H PHE A 28 15.816 4.758 -0.623 1.00 0.00 H new ATOM 0 HA PHE A 28 16.949 7.340 -1.346 1.00 0.00 H new ATOM 0 HB2 PHE A 28 14.531 6.344 0.173 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.015 8.026 0.275 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.530 5.467 -1.731 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.989 9.453 -1.797 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.328 5.852 -3.808 1.00 0.00 H new ATOM 0 HE2 PHE A 28 13.778 9.861 -3.903 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.442 8.050 -4.916 1.00 0.00 H new ATOM 442 N ALA A 29 17.253 5.985 1.603 1.00 0.00 N ATOM 443 CA ALA A 29 17.986 6.032 2.850 1.00 0.00 C ATOM 444 C ALA A 29 19.392 5.486 2.644 1.00 0.00 C ATOM 445 O ALA A 29 20.379 6.120 3.015 1.00 0.00 O ATOM 446 CB ALA A 29 17.244 5.235 3.908 1.00 0.00 C ATOM 0 H ALA A 29 16.712 5.131 1.469 1.00 0.00 H new ATOM 0 HA ALA A 29 18.067 7.065 3.188 1.00 0.00 H new ATOM 0 HB1 ALA A 29 17.798 5.272 4.846 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.252 5.661 4.055 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.149 4.199 3.583 1.00 0.00 H new ATOM 452 N ARG A 30 19.476 4.307 2.043 1.00 0.00 N ATOM 453 CA ARG A 30 20.760 3.692 1.738 1.00 0.00 C ATOM 454 C ARG A 30 21.335 4.220 0.430 1.00 0.00 C ATOM 455 O ARG A 30 21.083 3.610 -0.629 1.00 0.00 O ATOM 456 CB ARG A 30 20.618 2.188 1.677 1.00 0.00 C ATOM 457 CG ARG A 30 20.689 1.537 3.038 1.00 0.00 C ATOM 458 CD ARG A 30 20.463 0.057 2.916 1.00 0.00 C ATOM 459 NE ARG A 30 19.052 -0.297 3.066 1.00 0.00 N ATOM 460 CZ ARG A 30 18.575 -1.529 2.909 1.00 0.00 C ATOM 461 NH1 ARG A 30 19.373 -2.506 2.495 1.00 0.00 N ATOM 462 NH2 ARG A 30 17.297 -1.785 3.154 1.00 0.00 N ATOM 463 OXT ARG A 30 22.047 5.240 0.469 1.00 0.00 O ATOM 0 H ARG A 30 18.667 3.756 1.756 1.00 0.00 H new ATOM 0 HA ARG A 30 21.453 3.954 2.537 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.667 1.936 1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.404 1.779 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.662 1.728 3.490 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.939 1.974 3.698 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.821 -0.285 1.945 1.00 0.00 H new ATOM 0 HD3 ARG A 30 21.049 -0.463 3.674 1.00 0.00 H new ATOM 0 HE ARG A 30 18.394 0.445 3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 30 20.355 -2.313 2.296 1.00 0.00 H new ATOM 0 HH12 ARG A 30 19.004 -3.450 2.376 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.677 -1.036 3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.934 -2.730 3.033 1.00 0.00 H new TER 477 ARG A 30