USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 366 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 33 ASN : amide:sc= -0.524 K(o=-0.51,f=-7.1!) USER MOD Set 1.2: A 36 LYS NZ :NH3+ 152:sc= 0.0108 (180deg=0.237) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 79:sc= 0.422 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -3.12! C(o=-6.5!,f=-3.1!) USER MOD Single : A 26 SER OG : rot 82:sc= 0.0316 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.774 K(o=0.77,f=-0.52) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -31.148 -9.341 6.010 1.00 0.00 N ATOM 2 CA ALA A 1 -30.810 -7.895 5.947 1.00 0.00 C ATOM 3 C ALA A 1 -30.012 -7.576 4.688 1.00 0.00 C ATOM 4 O ALA A 1 -28.840 -7.935 4.574 1.00 0.00 O ATOM 5 CB ALA A 1 -30.031 -7.479 7.186 1.00 0.00 C ATOM 0 H1 ALA A 1 -31.691 -9.533 6.876 1.00 0.00 H new ATOM 0 H2 ALA A 1 -31.717 -9.601 5.179 1.00 0.00 H new ATOM 0 H3 ALA A 1 -30.272 -9.902 6.019 1.00 0.00 H new ATOM 0 HA ALA A 1 -31.741 -7.330 5.912 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -29.791 -6.418 7.125 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -30.635 -7.664 8.075 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -29.109 -8.057 7.247 1.00 0.00 H new ATOM 13 N LYS A 2 -30.658 -6.900 3.743 1.00 0.00 N ATOM 14 CA LYS A 2 -30.015 -6.530 2.487 1.00 0.00 C ATOM 15 C LYS A 2 -29.496 -5.094 2.544 1.00 0.00 C ATOM 16 O LYS A 2 -29.422 -4.495 3.617 1.00 0.00 O ATOM 17 CB LYS A 2 -31.004 -6.693 1.329 1.00 0.00 C ATOM 18 CG LYS A 2 -32.314 -5.952 1.539 1.00 0.00 C ATOM 19 CD LYS A 2 -32.797 -5.291 0.257 1.00 0.00 C ATOM 20 CE LYS A 2 -34.262 -5.598 -0.010 1.00 0.00 C ATOM 21 NZ LYS A 2 -34.459 -6.265 -1.326 1.00 0.00 N ATOM 0 H LYS A 2 -31.629 -6.597 3.824 1.00 0.00 H new ATOM 0 HA LYS A 2 -29.164 -7.191 2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -30.537 -6.336 0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -31.214 -7.753 1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -33.072 -6.648 1.898 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -32.184 -5.195 2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -32.657 -4.212 0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -32.193 -5.637 -0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -34.649 -6.238 0.783 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -34.838 -4.673 0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -35.471 -6.457 -1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -34.113 -5.644 -2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -33.931 -7.161 -1.344 1.00 0.00 H new ATOM 35 N ILE A 3 -29.138 -4.550 1.383 1.00 0.00 N ATOM 36 CA ILE A 3 -28.629 -3.189 1.292 1.00 0.00 C ATOM 37 C ILE A 3 -27.219 -3.074 1.876 1.00 0.00 C ATOM 38 O ILE A 3 -26.919 -2.141 2.620 1.00 0.00 O ATOM 39 CB ILE A 3 -29.562 -2.202 2.016 1.00 0.00 C ATOM 40 CG1 ILE A 3 -30.961 -2.239 1.397 1.00 0.00 C ATOM 41 CG2 ILE A 3 -28.993 -0.792 1.969 1.00 0.00 C ATOM 42 CD1 ILE A 3 -31.909 -1.216 1.984 1.00 0.00 C ATOM 0 H ILE A 3 -29.193 -5.037 0.488 1.00 0.00 H new ATOM 0 HA ILE A 3 -28.589 -2.936 0.233 1.00 0.00 H new ATOM 0 HB ILE A 3 -29.638 -2.504 3.061 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -30.879 -2.072 0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -31.384 -3.234 1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -29.668 -0.110 2.486 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -28.018 -0.777 2.456 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -28.885 -0.478 0.931 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -32.881 -1.300 1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -32.021 -1.395 3.053 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -31.509 -0.215 1.824 1.00 0.00 H new ATOM 54 N PRO A 4 -26.331 -4.026 1.541 1.00 0.00 N ATOM 55 CA PRO A 4 -24.951 -4.029 2.030 1.00 0.00 C ATOM 56 C PRO A 4 -24.032 -3.141 1.193 1.00 0.00 C ATOM 57 O PRO A 4 -22.853 -2.980 1.508 1.00 0.00 O ATOM 58 CB PRO A 4 -24.553 -5.492 1.877 1.00 0.00 C ATOM 59 CG PRO A 4 -25.299 -5.948 0.670 1.00 0.00 C ATOM 60 CD PRO A 4 -26.599 -5.180 0.660 1.00 0.00 C ATOM 0 HA PRO A 4 -24.869 -3.640 3.045 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -23.477 -5.600 1.745 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -24.826 -6.073 2.758 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -24.726 -5.755 -0.237 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -25.482 -7.022 0.709 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -26.868 -4.861 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -27.425 -5.786 1.034 1.00 0.00 H new ATOM 68 N ILE A 5 -24.579 -2.577 0.121 1.00 0.00 N ATOM 69 CA ILE A 5 -23.810 -1.714 -0.769 1.00 0.00 C ATOM 70 C ILE A 5 -22.939 -0.735 0.011 1.00 0.00 C ATOM 71 O ILE A 5 -21.817 -0.431 -0.393 1.00 0.00 O ATOM 72 CB ILE A 5 -24.730 -0.924 -1.717 1.00 0.00 C ATOM 73 CG1 ILE A 5 -23.904 -0.212 -2.791 1.00 0.00 C ATOM 74 CG2 ILE A 5 -25.569 0.074 -0.932 1.00 0.00 C ATOM 75 CD1 ILE A 5 -23.444 1.173 -2.388 1.00 0.00 C ATOM 0 H ILE A 5 -25.554 -2.702 -0.153 1.00 0.00 H new ATOM 0 HA ILE A 5 -23.167 -2.369 -1.357 1.00 0.00 H new ATOM 0 HB ILE A 5 -25.404 -1.623 -2.212 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -23.031 -0.820 -3.028 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -24.497 -0.137 -3.702 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -26.214 0.625 -1.616 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -26.182 -0.458 -0.205 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -24.913 0.772 -0.412 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -22.865 1.614 -3.199 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -24.312 1.798 -2.180 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -22.823 1.105 -1.495 1.00 0.00 H new ATOM 87 N LYS A 6 -23.461 -0.242 1.127 1.00 0.00 N ATOM 88 CA LYS A 6 -22.725 0.704 1.958 1.00 0.00 C ATOM 89 C LYS A 6 -21.523 0.035 2.614 1.00 0.00 C ATOM 90 O LYS A 6 -20.547 0.698 2.966 1.00 0.00 O ATOM 91 CB LYS A 6 -23.643 1.297 3.028 1.00 0.00 C ATOM 92 CG LYS A 6 -23.359 2.758 3.334 1.00 0.00 C ATOM 93 CD LYS A 6 -24.298 3.680 2.571 1.00 0.00 C ATOM 94 CE LYS A 6 -25.221 4.435 3.514 1.00 0.00 C ATOM 95 NZ LYS A 6 -25.107 5.910 3.344 1.00 0.00 N ATOM 0 H LYS A 6 -24.389 -0.480 1.477 1.00 0.00 H new ATOM 0 HA LYS A 6 -22.362 1.506 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -24.678 1.198 2.702 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -23.541 0.716 3.945 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -23.465 2.934 4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -22.327 2.991 3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -23.716 4.390 1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -24.892 3.096 1.868 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -26.252 4.128 3.335 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -24.983 4.169 4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -25.753 6.387 4.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -24.130 6.207 3.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -25.359 6.167 2.368 1.00 0.00 H new ATOM 109 N ALA A 7 -21.596 -1.282 2.771 1.00 0.00 N ATOM 110 CA ALA A 7 -20.509 -2.037 3.382 1.00 0.00 C ATOM 111 C ALA A 7 -19.356 -2.218 2.404 1.00 0.00 C ATOM 112 O ALA A 7 -18.188 -2.121 2.780 1.00 0.00 O ATOM 113 CB ALA A 7 -21.008 -3.388 3.868 1.00 0.00 C ATOM 0 H ALA A 7 -22.395 -1.848 2.484 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.143 -1.471 4.239 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -20.184 -3.939 4.321 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.796 -3.241 4.607 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -21.403 -3.955 3.025 1.00 0.00 H new ATOM 119 N ILE A 8 -19.691 -2.479 1.146 1.00 0.00 N ATOM 120 CA ILE A 8 -18.683 -2.670 0.112 1.00 0.00 C ATOM 121 C ILE A 8 -17.919 -1.378 -0.145 1.00 0.00 C ATOM 122 O ILE A 8 -16.713 -1.395 -0.390 1.00 0.00 O ATOM 123 CB ILE A 8 -19.311 -3.161 -1.206 1.00 0.00 C ATOM 124 CG1 ILE A 8 -18.265 -3.172 -2.322 1.00 0.00 C ATOM 125 CG2 ILE A 8 -20.495 -2.286 -1.589 1.00 0.00 C ATOM 126 CD1 ILE A 8 -18.661 -4.017 -3.512 1.00 0.00 C ATOM 0 H ILE A 8 -20.653 -2.563 0.818 1.00 0.00 H new ATOM 0 HA ILE A 8 -17.993 -3.432 0.475 1.00 0.00 H new ATOM 0 HB ILE A 8 -19.671 -4.180 -1.062 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -18.090 -2.149 -2.655 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -17.322 -3.543 -1.921 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -20.927 -2.647 -2.522 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -21.247 -2.327 -0.801 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -20.160 -1.257 -1.718 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -17.873 -3.978 -4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -18.808 -5.049 -3.193 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -19.588 -3.634 -3.938 1.00 0.00 H new ATOM 138 N LYS A 9 -18.628 -0.256 -0.081 1.00 0.00 N ATOM 139 CA LYS A 9 -18.015 1.046 -0.300 1.00 0.00 C ATOM 140 C LYS A 9 -17.013 1.360 0.805 1.00 0.00 C ATOM 141 O LYS A 9 -15.919 1.861 0.543 1.00 0.00 O ATOM 142 CB LYS A 9 -19.090 2.132 -0.359 1.00 0.00 C ATOM 143 CG LYS A 9 -20.246 1.792 -1.287 1.00 0.00 C ATOM 144 CD LYS A 9 -20.028 2.368 -2.675 1.00 0.00 C ATOM 145 CE LYS A 9 -19.755 3.860 -2.615 1.00 0.00 C ATOM 146 NZ LYS A 9 -20.715 4.635 -3.449 1.00 0.00 N ATOM 0 H LYS A 9 -19.627 -0.224 0.121 1.00 0.00 H new ATOM 0 HA LYS A 9 -17.484 1.021 -1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.479 2.302 0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.634 3.066 -0.687 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -20.355 0.710 -1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -21.175 2.181 -0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.190 1.862 -3.154 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -20.908 2.181 -3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.817 4.199 -1.581 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.738 4.057 -2.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.494 5.649 -3.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.638 4.330 -4.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -21.684 4.468 -3.109 1.00 0.00 H new ATOM 160 N THR A 10 -17.394 1.054 2.040 1.00 0.00 N ATOM 161 CA THR A 10 -16.528 1.296 3.188 1.00 0.00 C ATOM 162 C THR A 10 -15.225 0.522 3.047 1.00 0.00 C ATOM 163 O THR A 10 -14.149 1.032 3.358 1.00 0.00 O ATOM 164 CB THR A 10 -17.236 0.895 4.483 1.00 0.00 C ATOM 165 OG1 THR A 10 -18.338 1.747 4.737 1.00 0.00 O ATOM 166 CG2 THR A 10 -16.331 0.940 5.695 1.00 0.00 C ATOM 0 H THR A 10 -18.296 0.638 2.272 1.00 0.00 H new ATOM 0 HA THR A 10 -16.300 2.361 3.226 1.00 0.00 H new ATOM 0 HB THR A 10 -17.561 -0.134 4.329 1.00 0.00 H new ATOM 0 HG1 THR A 10 -19.096 1.476 4.179 1.00 0.00 H new ATOM 0 HG21 THR A 10 -16.894 0.645 6.581 1.00 0.00 H new ATOM 0 HG22 THR A 10 -15.496 0.255 5.551 1.00 0.00 H new ATOM 0 HG23 THR A 10 -15.951 1.953 5.828 1.00 0.00 H new ATOM 174 N VAL A 11 -15.331 -0.713 2.571 1.00 0.00 N ATOM 175 CA VAL A 11 -14.162 -1.559 2.382 1.00 0.00 C ATOM 176 C VAL A 11 -13.262 -0.997 1.291 1.00 0.00 C ATOM 177 O VAL A 11 -12.036 -1.052 1.392 1.00 0.00 O ATOM 178 CB VAL A 11 -14.567 -2.998 2.017 1.00 0.00 C ATOM 179 CG1 VAL A 11 -13.337 -3.848 1.740 1.00 0.00 C ATOM 180 CG2 VAL A 11 -15.406 -3.605 3.129 1.00 0.00 C ATOM 0 H VAL A 11 -16.215 -1.150 2.309 1.00 0.00 H new ATOM 0 HA VAL A 11 -13.618 -1.577 3.326 1.00 0.00 H new ATOM 0 HB VAL A 11 -15.168 -2.971 1.108 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.645 -4.862 1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -12.777 -3.418 0.909 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -12.705 -3.874 2.628 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.686 -4.623 2.859 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.829 -3.621 4.053 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -16.306 -3.007 3.274 1.00 0.00 H new ATOM 190 N GLY A 12 -13.879 -0.443 0.254 1.00 0.00 N ATOM 191 CA GLY A 12 -13.117 0.137 -0.833 1.00 0.00 C ATOM 192 C GLY A 12 -12.260 1.289 -0.357 1.00 0.00 C ATOM 193 O GLY A 12 -11.200 1.563 -0.921 1.00 0.00 O ATOM 0 H GLY A 12 -14.892 -0.386 0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -12.483 -0.627 -1.283 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -13.797 0.485 -1.610 1.00 0.00 H new ATOM 197 N LYS A 13 -12.721 1.962 0.695 1.00 0.00 N ATOM 198 CA LYS A 13 -11.992 3.087 1.262 1.00 0.00 C ATOM 199 C LYS A 13 -10.877 2.593 2.175 1.00 0.00 C ATOM 200 O LYS A 13 -9.791 3.171 2.213 1.00 0.00 O ATOM 201 CB LYS A 13 -12.941 4.001 2.039 1.00 0.00 C ATOM 202 CG LYS A 13 -14.312 4.136 1.398 1.00 0.00 C ATOM 203 CD LYS A 13 -14.720 5.593 1.256 1.00 0.00 C ATOM 204 CE LYS A 13 -13.861 6.316 0.230 1.00 0.00 C ATOM 205 NZ LYS A 13 -14.559 6.461 -1.077 1.00 0.00 N ATOM 0 H LYS A 13 -13.597 1.745 1.170 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.549 3.656 0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.058 3.614 3.051 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.490 4.990 2.126 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.304 3.662 0.416 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -15.050 3.608 2.001 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.768 5.651 0.961 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.633 6.092 2.221 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.594 7.302 0.610 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.930 5.768 0.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.940 6.959 -1.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.791 5.520 -1.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.435 7.006 -0.944 1.00 0.00 H new ATOM 219 N ALA A 14 -11.148 1.513 2.901 1.00 0.00 N ATOM 220 CA ALA A 14 -10.159 0.938 3.800 1.00 0.00 C ATOM 221 C ALA A 14 -9.061 0.254 3.004 1.00 0.00 C ATOM 222 O ALA A 14 -7.879 0.555 3.167 1.00 0.00 O ATOM 223 CB ALA A 14 -10.816 -0.042 4.761 1.00 0.00 C ATOM 0 H ALA A 14 -12.041 1.021 2.883 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.713 1.741 4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.061 -0.462 5.425 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.570 0.478 5.352 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -11.288 -0.845 4.195 1.00 0.00 H new ATOM 229 N VAL A 15 -9.465 -0.652 2.124 1.00 0.00 N ATOM 230 CA VAL A 15 -8.518 -1.361 1.279 1.00 0.00 C ATOM 231 C VAL A 15 -7.888 -0.398 0.285 1.00 0.00 C ATOM 232 O VAL A 15 -6.780 -0.622 -0.202 1.00 0.00 O ATOM 233 CB VAL A 15 -9.191 -2.514 0.512 1.00 0.00 C ATOM 234 CG1 VAL A 15 -8.199 -3.177 -0.431 1.00 0.00 C ATOM 235 CG2 VAL A 15 -9.777 -3.529 1.482 1.00 0.00 C ATOM 0 H VAL A 15 -10.440 -0.912 1.978 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.751 -1.784 1.928 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.006 -2.104 -0.085 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.692 -3.990 -0.965 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.831 -2.442 -1.148 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.362 -3.575 0.143 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.249 -4.337 0.922 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -8.982 -3.936 2.107 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.521 -3.042 2.113 1.00 0.00 H new ATOM 245 N GLY A 16 -8.604 0.687 0.000 1.00 0.00 N ATOM 246 CA GLY A 16 -8.103 1.684 -0.923 1.00 0.00 C ATOM 247 C GLY A 16 -6.936 2.451 -0.341 1.00 0.00 C ATOM 248 O GLY A 16 -6.026 2.856 -1.065 1.00 0.00 O ATOM 0 H GLY A 16 -9.523 0.891 0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.794 1.199 -1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.904 2.378 -1.178 1.00 0.00 H new ATOM 252 N LYS A 17 -6.955 2.644 0.976 1.00 0.00 N ATOM 253 CA LYS A 17 -5.882 3.358 1.654 1.00 0.00 C ATOM 254 C LYS A 17 -4.634 2.491 1.721 1.00 0.00 C ATOM 255 O LYS A 17 -3.554 2.905 1.302 1.00 0.00 O ATOM 256 CB LYS A 17 -6.316 3.769 3.063 1.00 0.00 C ATOM 257 CG LYS A 17 -7.672 4.454 3.107 1.00 0.00 C ATOM 258 CD LYS A 17 -7.556 5.888 3.601 1.00 0.00 C ATOM 259 CE LYS A 17 -6.976 5.950 5.005 1.00 0.00 C ATOM 260 NZ LYS A 17 -7.997 5.633 6.042 1.00 0.00 N ATOM 0 H LYS A 17 -7.700 2.316 1.591 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.654 4.260 1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.345 2.883 3.698 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.566 4.439 3.484 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.118 4.446 2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.342 3.896 3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.924 6.458 2.920 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.540 6.358 3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.146 5.248 5.086 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.571 6.945 5.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.562 5.686 6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.777 6.318 5.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.366 4.673 5.884 1.00 0.00 H new ATOM 274 N GLY A 18 -4.796 1.278 2.235 1.00 0.00 N ATOM 275 CA GLY A 18 -3.677 0.363 2.327 1.00 0.00 C ATOM 276 C GLY A 18 -3.147 0.003 0.956 1.00 0.00 C ATOM 277 O GLY A 18 -1.950 -0.228 0.780 1.00 0.00 O ATOM 0 H GLY A 18 -5.680 0.913 2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.882 0.816 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.987 -0.542 2.849 1.00 0.00 H new ATOM 281 N LEU A 19 -4.048 -0.027 -0.021 1.00 0.00 N ATOM 282 CA LEU A 19 -3.682 -0.343 -1.395 1.00 0.00 C ATOM 283 C LEU A 19 -2.788 0.747 -1.968 1.00 0.00 C ATOM 284 O LEU A 19 -1.744 0.468 -2.560 1.00 0.00 O ATOM 285 CB LEU A 19 -4.940 -0.497 -2.255 1.00 0.00 C ATOM 286 CG LEU A 19 -4.721 -0.364 -3.765 1.00 0.00 C ATOM 287 CD1 LEU A 19 -4.969 -1.694 -4.459 1.00 0.00 C ATOM 288 CD2 LEU A 19 -5.625 0.717 -4.340 1.00 0.00 C ATOM 0 H LEU A 19 -5.040 0.165 0.116 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.133 -1.285 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.381 -1.473 -2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.668 0.252 -1.943 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.685 -0.075 -3.940 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.809 -1.580 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.281 -2.443 -4.067 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.995 -2.013 -4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.457 0.799 -5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.667 0.456 -4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.399 1.671 -3.864 1.00 0.00 H new ATOM 300 N ARG A 20 -3.202 1.995 -1.779 1.00 0.00 N ATOM 301 CA ARG A 20 -2.433 3.127 -2.273 1.00 0.00 C ATOM 302 C ARG A 20 -1.050 3.143 -1.635 1.00 0.00 C ATOM 303 O ARG A 20 -0.084 3.623 -2.229 1.00 0.00 O ATOM 304 CB ARG A 20 -3.161 4.441 -1.987 1.00 0.00 C ATOM 305 CG ARG A 20 -2.397 5.672 -2.448 1.00 0.00 C ATOM 306 CD ARG A 20 -1.726 5.444 -3.794 1.00 0.00 C ATOM 307 NE ARG A 20 -2.671 5.548 -4.902 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.995 6.696 -5.487 1.00 0.00 C ATOM 309 NH1 ARG A 20 -2.457 7.832 -5.066 1.00 0.00 N ATOM 310 NH2 ARG A 20 -3.859 6.708 -6.493 1.00 0.00 N ATOM 0 H ARG A 20 -4.061 2.246 -1.290 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.323 3.022 -3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.134 4.422 -2.478 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.346 4.519 -0.916 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.080 6.519 -2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.643 5.933 -1.705 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.928 6.174 -3.929 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.262 4.458 -3.805 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.106 4.692 -5.246 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.793 7.826 -4.292 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.707 8.712 -5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.275 5.835 -6.818 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.107 7.590 -6.942 1.00 0.00 H new ATOM 324 N ALA A 21 -0.961 2.603 -0.423 1.00 0.00 N ATOM 325 CA ALA A 21 0.306 2.541 0.292 1.00 0.00 C ATOM 326 C ALA A 21 1.159 1.401 -0.243 1.00 0.00 C ATOM 327 O ALA A 21 2.381 1.402 -0.098 1.00 0.00 O ATOM 328 CB ALA A 21 0.070 2.379 1.787 1.00 0.00 C ATOM 0 H ALA A 21 -1.751 2.203 0.083 1.00 0.00 H new ATOM 0 HA ALA A 21 0.841 3.477 0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.029 2.335 2.304 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.504 3.228 2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.484 1.458 1.970 1.00 0.00 H new ATOM 334 N ILE A 22 0.505 0.436 -0.881 1.00 0.00 N ATOM 335 CA ILE A 22 1.205 -0.699 -1.459 1.00 0.00 C ATOM 336 C ILE A 22 1.910 -0.267 -2.736 1.00 0.00 C ATOM 337 O ILE A 22 2.925 -0.843 -3.127 1.00 0.00 O ATOM 338 CB ILE A 22 0.241 -1.865 -1.766 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.193 -2.551 -0.469 1.00 0.00 C ATOM 340 CG2 ILE A 22 0.894 -2.869 -2.706 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.961 -3.120 0.328 1.00 0.00 C ATOM 0 H ILE A 22 -0.507 0.420 -1.009 1.00 0.00 H new ATOM 0 HA ILE A 22 1.936 -1.051 -0.731 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.643 -1.460 -2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.733 -1.834 0.149 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.890 -3.354 -0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.198 -3.683 -2.910 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.157 -2.374 -3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.795 -3.270 -2.241 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.580 -3.591 1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.487 -3.862 -0.273 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.648 -2.318 0.598 1.00 0.00 H new ATOM 353 N ASN A 23 1.367 0.767 -3.373 1.00 0.00 N ATOM 354 CA ASN A 23 1.947 1.295 -4.599 1.00 0.00 C ATOM 355 C ASN A 23 3.199 2.086 -4.269 1.00 0.00 C ATOM 356 O ASN A 23 4.304 1.744 -4.690 1.00 0.00 O ATOM 357 CB ASN A 23 0.922 2.177 -5.326 1.00 0.00 C ATOM 358 CG ASN A 23 1.380 3.609 -5.569 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.043 4.505 -4.652 1.00 0.00 O flip ATOM 360 ND2 ASN A 23 2.029 3.901 -6.573 1.00 0.00 N flip ATOM 0 H ASN A 23 0.527 1.254 -3.059 1.00 0.00 H new ATOM 0 HA ASN A 23 2.218 0.471 -5.258 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.682 1.718 -6.285 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.001 2.197 -4.743 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.267 3.180 -7.254 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.329 4.864 -6.724 1.00 0.00 H new ATOM 367 N ILE A 24 3.006 3.134 -3.486 1.00 0.00 N ATOM 368 CA ILE A 24 4.118 3.971 -3.061 1.00 0.00 C ATOM 369 C ILE A 24 5.156 3.074 -2.413 1.00 0.00 C ATOM 370 O ILE A 24 6.351 3.376 -2.403 1.00 0.00 O ATOM 371 CB ILE A 24 3.690 5.123 -2.088 1.00 0.00 C ATOM 372 CG1 ILE A 24 4.420 5.038 -0.739 1.00 0.00 C ATOM 373 CG2 ILE A 24 2.186 5.132 -1.857 1.00 0.00 C ATOM 374 CD1 ILE A 24 4.054 3.811 0.066 1.00 0.00 C ATOM 0 H ILE A 24 2.095 3.426 -3.132 1.00 0.00 H new ATOM 0 HA ILE A 24 4.528 4.472 -3.938 1.00 0.00 H new ATOM 0 HB ILE A 24 3.976 6.056 -2.575 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.496 5.040 -0.916 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.191 5.929 -0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.927 5.944 -1.178 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.673 5.277 -2.808 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.879 4.182 -1.420 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.606 3.815 1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.984 3.818 0.273 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.308 2.915 -0.500 1.00 0.00 H new ATOM 386 N ALA A 25 4.678 1.951 -1.887 1.00 0.00 N ATOM 387 CA ALA A 25 5.544 0.986 -1.252 1.00 0.00 C ATOM 388 C ALA A 25 6.177 0.084 -2.301 1.00 0.00 C ATOM 389 O ALA A 25 7.268 -0.451 -2.102 1.00 0.00 O ATOM 390 CB ALA A 25 4.775 0.167 -0.227 1.00 0.00 C ATOM 0 H ALA A 25 3.691 1.694 -1.892 1.00 0.00 H new ATOM 0 HA ALA A 25 6.337 1.519 -0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.446 -0.554 0.240 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.367 0.830 0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.960 -0.362 -0.721 1.00 0.00 H new ATOM 396 N SER A 26 5.486 -0.068 -3.429 1.00 0.00 N ATOM 397 CA SER A 26 5.984 -0.891 -4.522 1.00 0.00 C ATOM 398 C SER A 26 7.067 -0.144 -5.291 1.00 0.00 C ATOM 399 O SER A 26 8.003 -0.747 -5.815 1.00 0.00 O ATOM 400 CB SER A 26 4.843 -1.276 -5.465 1.00 0.00 C ATOM 401 OG SER A 26 4.371 -2.583 -5.187 1.00 0.00 O ATOM 0 H SER A 26 4.581 0.368 -3.607 1.00 0.00 H new ATOM 0 HA SER A 26 6.412 -1.802 -4.102 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.026 -0.562 -5.363 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.187 -1.222 -6.498 1.00 0.00 H new ATOM 0 HG SER A 26 3.740 -2.550 -4.438 1.00 0.00 H new ATOM 407 N THR A 27 6.933 1.179 -5.344 1.00 0.00 N ATOM 408 CA THR A 27 7.901 2.020 -6.037 1.00 0.00 C ATOM 409 C THR A 27 9.219 2.052 -5.275 1.00 0.00 C ATOM 410 O THR A 27 10.291 1.890 -5.858 1.00 0.00 O ATOM 411 CB THR A 27 7.356 3.442 -6.197 1.00 0.00 C ATOM 412 OG1 THR A 27 6.428 3.507 -7.265 1.00 0.00 O ATOM 413 CG2 THR A 27 8.435 4.470 -6.463 1.00 0.00 C ATOM 0 H THR A 27 6.162 1.691 -4.914 1.00 0.00 H new ATOM 0 HA THR A 27 8.076 1.597 -7.026 1.00 0.00 H new ATOM 0 HB THR A 27 6.879 3.677 -5.245 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.090 4.423 -7.350 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.981 5.456 -6.566 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.140 4.481 -5.632 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.962 4.215 -7.383 1.00 0.00 H new ATOM 421 N ALA A 28 9.128 2.256 -3.966 1.00 0.00 N ATOM 422 CA ALA A 28 10.313 2.302 -3.118 1.00 0.00 C ATOM 423 C ALA A 28 10.970 0.930 -3.042 1.00 0.00 C ATOM 424 O ALA A 28 12.182 0.819 -2.857 1.00 0.00 O ATOM 425 CB ALA A 28 9.950 2.797 -1.726 1.00 0.00 C ATOM 0 H ALA A 28 8.247 2.392 -3.469 1.00 0.00 H new ATOM 0 HA ALA A 28 11.026 2.999 -3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 28 10.845 2.826 -1.105 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.524 3.798 -1.795 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.220 2.122 -1.279 1.00 0.00 H new ATOM 431 N ASN A 29 10.161 -0.115 -3.192 1.00 0.00 N ATOM 432 CA ASN A 29 10.662 -1.483 -3.146 1.00 0.00 C ATOM 433 C ASN A 29 11.850 -1.646 -4.083 1.00 0.00 C ATOM 434 O ASN A 29 12.953 -1.985 -3.653 1.00 0.00 O ATOM 435 CB ASN A 29 9.555 -2.468 -3.525 1.00 0.00 C ATOM 436 CG ASN A 29 9.062 -3.267 -2.335 1.00 0.00 C ATOM 437 OD1 ASN A 29 9.173 -4.493 -2.306 1.00 0.00 O ATOM 438 ND2 ASN A 29 8.512 -2.574 -1.344 1.00 0.00 N ATOM 0 H ASN A 29 9.156 -0.039 -3.346 1.00 0.00 H new ATOM 0 HA ASN A 29 10.988 -1.696 -2.128 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.720 -1.921 -3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.926 -3.151 -4.290 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.161 -3.057 -0.517 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.440 -1.559 -1.410 1.00 0.00 H new ATOM 445 N ASP A 30 11.618 -1.393 -5.364 1.00 0.00 N ATOM 446 CA ASP A 30 12.670 -1.499 -6.364 1.00 0.00 C ATOM 447 C ASP A 30 13.878 -0.674 -5.943 1.00 0.00 C ATOM 448 O ASP A 30 15.024 -1.089 -6.121 1.00 0.00 O ATOM 449 CB ASP A 30 12.158 -1.024 -7.726 1.00 0.00 C ATOM 450 CG ASP A 30 12.044 -2.155 -8.729 1.00 0.00 C ATOM 451 OD1 ASP A 30 10.990 -2.825 -8.750 1.00 0.00 O ATOM 452 OD2 ASP A 30 13.008 -2.371 -9.493 1.00 0.00 O ATOM 0 H ASP A 30 10.710 -1.113 -5.735 1.00 0.00 H new ATOM 0 HA ASP A 30 12.968 -2.544 -6.447 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.182 -0.554 -7.600 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.831 -0.261 -8.118 1.00 0.00 H new ATOM 457 N VAL A 31 13.607 0.493 -5.371 1.00 0.00 N ATOM 458 CA VAL A 31 14.662 1.382 -4.906 1.00 0.00 C ATOM 459 C VAL A 31 15.561 0.672 -3.904 1.00 0.00 C ATOM 460 O VAL A 31 16.784 0.794 -3.951 1.00 0.00 O ATOM 461 CB VAL A 31 14.075 2.643 -4.246 1.00 0.00 C ATOM 462 CG1 VAL A 31 15.177 3.634 -3.908 1.00 0.00 C ATOM 463 CG2 VAL A 31 13.030 3.283 -5.148 1.00 0.00 C ATOM 0 H VAL A 31 12.662 0.846 -5.218 1.00 0.00 H new ATOM 0 HA VAL A 31 15.247 1.675 -5.778 1.00 0.00 H new ATOM 0 HB VAL A 31 13.587 2.348 -3.317 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.741 4.518 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.883 3.172 -3.218 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.698 3.924 -4.820 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.627 4.173 -4.664 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.490 3.563 -6.096 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.224 2.573 -5.331 1.00 0.00 H new ATOM 473 N PHE A 32 14.939 -0.073 -2.998 1.00 0.00 N ATOM 474 CA PHE A 32 15.671 -0.812 -1.979 1.00 0.00 C ATOM 475 C PHE A 32 16.600 -1.838 -2.616 1.00 0.00 C ATOM 476 O PHE A 32 17.755 -1.982 -2.214 1.00 0.00 O ATOM 477 CB PHE A 32 14.695 -1.512 -1.033 1.00 0.00 C ATOM 478 CG PHE A 32 15.014 -1.307 0.419 1.00 0.00 C ATOM 479 CD1 PHE A 32 15.427 -0.068 0.882 1.00 0.00 C ATOM 480 CD2 PHE A 32 14.903 -2.354 1.320 1.00 0.00 C ATOM 481 CE1 PHE A 32 15.723 0.123 2.219 1.00 0.00 C ATOM 482 CE2 PHE A 32 15.197 -2.169 2.658 1.00 0.00 C ATOM 483 CZ PHE A 32 15.608 -0.929 3.107 1.00 0.00 C ATOM 0 H PHE A 32 13.926 -0.181 -2.949 1.00 0.00 H new ATOM 0 HA PHE A 32 16.275 -0.103 -1.412 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.687 -1.148 -1.230 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.696 -2.580 -1.249 1.00 0.00 H new ATOM 0 HD1 PHE A 32 15.519 0.757 0.191 1.00 0.00 H new ATOM 0 HD2 PHE A 32 14.583 -3.325 0.973 1.00 0.00 H new ATOM 0 HE1 PHE A 32 16.044 1.093 2.569 1.00 0.00 H new ATOM 0 HE2 PHE A 32 15.106 -2.992 3.351 1.00 0.00 H new ATOM 0 HZ PHE A 32 15.839 -0.782 4.152 1.00 0.00 H new ATOM 493 N ASN A 33 16.085 -2.547 -3.613 1.00 0.00 N ATOM 494 CA ASN A 33 16.864 -3.562 -4.312 1.00 0.00 C ATOM 495 C ASN A 33 18.000 -2.924 -5.102 1.00 0.00 C ATOM 496 O ASN A 33 18.987 -3.582 -5.433 1.00 0.00 O ATOM 497 CB ASN A 33 15.965 -4.366 -5.253 1.00 0.00 C ATOM 498 CG ASN A 33 16.655 -5.603 -5.792 1.00 0.00 C ATOM 499 OD1 ASN A 33 17.410 -5.535 -6.762 1.00 0.00 O ATOM 500 ND2 ASN A 33 16.397 -6.744 -5.163 1.00 0.00 N ATOM 0 H ASN A 33 15.131 -2.438 -3.956 1.00 0.00 H new ATOM 0 HA ASN A 33 17.292 -4.233 -3.567 1.00 0.00 H new ATOM 0 HB2 ASN A 33 15.059 -4.660 -4.723 1.00 0.00 H new ATOM 0 HB3 ASN A 33 15.656 -3.733 -6.085 1.00 0.00 H new ATOM 0 HD21 ASN A 33 16.831 -7.611 -5.480 1.00 0.00 H new ATOM 0 HD22 ASN A 33 15.764 -6.754 -4.363 1.00 0.00 H new ATOM 507 N PHE A 34 17.851 -1.639 -5.402 1.00 0.00 N ATOM 508 CA PHE A 34 18.861 -0.906 -6.156 1.00 0.00 C ATOM 509 C PHE A 34 20.096 -0.639 -5.303 1.00 0.00 C ATOM 510 O PHE A 34 21.226 -0.744 -5.779 1.00 0.00 O ATOM 511 CB PHE A 34 18.285 0.415 -6.667 1.00 0.00 C ATOM 512 CG PHE A 34 18.214 0.497 -8.164 1.00 0.00 C ATOM 513 CD1 PHE A 34 17.769 -0.584 -8.909 1.00 0.00 C ATOM 514 CD2 PHE A 34 18.595 1.652 -8.827 1.00 0.00 C ATOM 515 CE1 PHE A 34 17.704 -0.512 -10.287 1.00 0.00 C ATOM 516 CE2 PHE A 34 18.532 1.729 -10.205 1.00 0.00 C ATOM 517 CZ PHE A 34 18.086 0.646 -10.937 1.00 0.00 C ATOM 0 H PHE A 34 17.039 -1.082 -5.134 1.00 0.00 H new ATOM 0 HA PHE A 34 19.158 -1.520 -7.006 1.00 0.00 H new ATOM 0 HB2 PHE A 34 17.285 0.549 -6.256 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.896 1.237 -6.294 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.470 -1.492 -8.407 1.00 0.00 H new ATOM 0 HD2 PHE A 34 18.945 2.502 -8.260 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.355 -1.361 -10.856 1.00 0.00 H new ATOM 0 HE2 PHE A 34 18.831 2.636 -10.710 1.00 0.00 H new ATOM 0 HZ PHE A 34 18.036 0.704 -12.014 1.00 0.00 H new ATOM 527 N LEU A 35 19.871 -0.293 -4.041 1.00 0.00 N ATOM 528 CA LEU A 35 20.965 -0.010 -3.120 1.00 0.00 C ATOM 529 C LEU A 35 21.227 -1.201 -2.203 1.00 0.00 C ATOM 530 O LEU A 35 22.352 -1.413 -1.751 1.00 0.00 O ATOM 531 CB LEU A 35 20.648 1.233 -2.286 1.00 0.00 C ATOM 532 CG LEU A 35 20.266 2.476 -3.093 1.00 0.00 C ATOM 533 CD1 LEU A 35 19.359 3.385 -2.279 1.00 0.00 C ATOM 534 CD2 LEU A 35 21.512 3.225 -3.540 1.00 0.00 C ATOM 0 H LEU A 35 18.941 -0.202 -3.632 1.00 0.00 H new ATOM 0 HA LEU A 35 21.864 0.176 -3.708 1.00 0.00 H new ATOM 0 HB2 LEU A 35 19.831 0.996 -1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 35 21.516 1.470 -1.672 1.00 0.00 H new ATOM 0 HG LEU A 35 19.721 2.155 -3.981 1.00 0.00 H new ATOM 0 HD11 LEU A 35 19.099 4.263 -2.870 1.00 0.00 H new ATOM 0 HD12 LEU A 35 18.450 2.846 -2.010 1.00 0.00 H new ATOM 0 HD13 LEU A 35 19.877 3.698 -1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 35 21.221 4.106 -4.112 1.00 0.00 H new ATOM 0 HD22 LEU A 35 22.085 3.533 -2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 35 22.124 2.573 -4.163 1.00 0.00 H new ATOM 546 N LYS A 36 20.180 -1.973 -1.932 1.00 0.00 N ATOM 547 CA LYS A 36 20.294 -3.142 -1.067 1.00 0.00 C ATOM 548 C LYS A 36 21.289 -2.893 0.063 1.00 0.00 C ATOM 549 O LYS A 36 22.279 -3.610 0.201 1.00 0.00 O ATOM 550 CB LYS A 36 20.730 -4.362 -1.879 1.00 0.00 C ATOM 551 CG LYS A 36 19.958 -4.535 -3.175 1.00 0.00 C ATOM 552 CD LYS A 36 19.453 -5.959 -3.332 1.00 0.00 C ATOM 553 CE LYS A 36 20.237 -6.714 -4.393 1.00 0.00 C ATOM 554 NZ LYS A 36 19.643 -6.542 -5.747 1.00 0.00 N ATOM 0 H LYS A 36 19.242 -1.810 -2.299 1.00 0.00 H new ATOM 0 HA LYS A 36 19.314 -3.332 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 36 21.792 -4.276 -2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.606 -5.257 -1.270 1.00 0.00 H new ATOM 0 HG2 LYS A 36 19.115 -3.844 -3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 36 20.598 -4.279 -4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 36 19.532 -6.482 -2.379 1.00 0.00 H new ATOM 0 HD3 LYS A 36 18.397 -5.944 -3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 36 21.269 -6.362 -4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.264 -7.774 -4.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.388 -6.634 -6.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 18.918 -7.271 -5.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 19.208 -5.600 -5.818 1.00 0.00 H new ATOM 568 N PRO A 37 21.036 -1.866 0.889 1.00 0.00 N ATOM 569 CA PRO A 37 21.912 -1.519 2.012 1.00 0.00 C ATOM 570 C PRO A 37 21.987 -2.632 3.052 1.00 0.00 C ATOM 571 O PRO A 37 21.075 -2.799 3.862 1.00 0.00 O ATOM 572 CB PRO A 37 21.257 -0.271 2.619 1.00 0.00 C ATOM 573 CG PRO A 37 20.337 0.243 1.564 1.00 0.00 C ATOM 574 CD PRO A 37 19.881 -0.961 0.793 1.00 0.00 C ATOM 0 HA PRO A 37 22.939 -1.358 1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 37 20.712 -0.517 3.530 1.00 0.00 H new ATOM 0 HB3 PRO A 37 22.005 0.475 2.886 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.490 0.767 2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 37 20.847 0.953 0.913 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.984 -1.403 1.226 1.00 0.00 H new ATOM 0 HD3 PRO A 37 19.646 -0.713 -0.242 1.00 0.00 H new ATOM 582 N LYS A 38 23.079 -3.389 3.028 1.00 0.00 N ATOM 583 CA LYS A 38 23.267 -4.481 3.976 1.00 0.00 C ATOM 584 C LYS A 38 23.173 -3.969 5.409 1.00 0.00 C ATOM 585 O LYS A 38 22.648 -4.651 6.290 1.00 0.00 O ATOM 586 CB LYS A 38 24.622 -5.154 3.755 1.00 0.00 C ATOM 587 CG LYS A 38 24.763 -5.813 2.394 1.00 0.00 C ATOM 588 CD LYS A 38 26.164 -6.365 2.188 1.00 0.00 C ATOM 589 CE LYS A 38 26.768 -5.880 0.880 1.00 0.00 C ATOM 590 NZ LYS A 38 26.083 -6.472 -0.301 1.00 0.00 N ATOM 0 H LYS A 38 23.845 -3.267 2.365 1.00 0.00 H new ATOM 0 HA LYS A 38 22.477 -5.213 3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 38 25.410 -4.410 3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.775 -5.905 4.530 1.00 0.00 H new ATOM 0 HG2 LYS A 38 24.035 -6.619 2.301 1.00 0.00 H new ATOM 0 HG3 LYS A 38 24.537 -5.088 1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.801 -6.062 3.019 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.131 -7.454 2.193 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.702 -4.793 0.831 1.00 0.00 H new ATOM 0 HE3 LYS A 38 27.827 -6.137 0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.524 -6.116 -1.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 26.167 -7.508 -0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 25.078 -6.206 -0.289 1.00 0.00 H new ATOM 604 N LYS A 39 23.685 -2.764 5.632 1.00 0.00 N ATOM 605 CA LYS A 39 23.662 -2.155 6.955 1.00 0.00 C ATOM 606 C LYS A 39 23.410 -0.655 6.857 1.00 0.00 C ATOM 607 O LYS A 39 23.850 0.116 7.710 1.00 0.00 O ATOM 608 CB LYS A 39 24.982 -2.416 7.683 1.00 0.00 C ATOM 609 CG LYS A 39 26.145 -1.595 7.149 1.00 0.00 C ATOM 610 CD LYS A 39 27.355 -2.467 6.859 1.00 0.00 C ATOM 611 CE LYS A 39 28.043 -2.056 5.567 1.00 0.00 C ATOM 612 NZ LYS A 39 29.071 -3.047 5.146 1.00 0.00 N ATOM 0 H LYS A 39 24.122 -2.189 4.912 1.00 0.00 H new ATOM 0 HA LYS A 39 22.848 -2.606 7.522 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.852 -2.199 8.743 1.00 0.00 H new ATOM 0 HB3 LYS A 39 25.228 -3.475 7.602 1.00 0.00 H new ATOM 0 HG2 LYS A 39 25.840 -1.079 6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 39 26.414 -0.828 7.875 1.00 0.00 H new ATOM 0 HD2 LYS A 39 28.061 -2.397 7.686 1.00 0.00 H new ATOM 0 HD3 LYS A 39 27.045 -3.510 6.791 1.00 0.00 H new ATOM 0 HE2 LYS A 39 27.299 -1.947 4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 39 28.512 -1.081 5.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 29.517 -2.730 4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 29.795 -3.132 5.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 28.620 -3.972 4.995 1.00 0.00 H new ATOM 626 N ARG A 40 22.701 -0.247 5.810 1.00 0.00 N ATOM 627 CA ARG A 40 22.391 1.162 5.599 1.00 0.00 C ATOM 628 C ARG A 40 23.669 1.994 5.521 1.00 0.00 C ATOM 629 O ARG A 40 24.768 1.478 5.723 1.00 0.00 O ATOM 630 CB ARG A 40 21.494 1.682 6.724 1.00 0.00 C ATOM 631 CG ARG A 40 20.128 1.015 6.769 1.00 0.00 C ATOM 632 CD ARG A 40 19.104 1.788 5.954 1.00 0.00 C ATOM 633 NE ARG A 40 17.745 1.600 6.458 1.00 0.00 N ATOM 634 CZ ARG A 40 16.769 2.488 6.292 1.00 0.00 C ATOM 635 NH1 ARG A 40 17.004 3.622 5.646 1.00 0.00 N ATOM 636 NH2 ARG A 40 15.557 2.242 6.771 1.00 0.00 N ATOM 0 H ARG A 40 22.330 -0.872 5.094 1.00 0.00 H new ATOM 0 HA ARG A 40 21.861 1.255 4.651 1.00 0.00 H new ATOM 0 HB2 ARG A 40 21.996 1.528 7.679 1.00 0.00 H new ATOM 0 HB3 ARG A 40 21.361 2.757 6.604 1.00 0.00 H new ATOM 0 HG2 ARG A 40 20.206 -0.003 6.386 1.00 0.00 H new ATOM 0 HG3 ARG A 40 19.791 0.942 7.803 1.00 0.00 H new ATOM 0 HD2 ARG A 40 19.353 2.849 5.972 1.00 0.00 H new ATOM 0 HD3 ARG A 40 19.152 1.467 4.914 1.00 0.00 H new ATOM 0 HE ARG A 40 17.534 0.741 6.965 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.935 3.814 5.275 1.00 0.00 H new ATOM 0 HH12 ARG A 40 16.254 4.302 5.520 1.00 0.00 H new ATOM 0 HH21 ARG A 40 15.372 1.371 7.268 1.00 0.00 H new ATOM 0 HH22 ARG A 40 14.810 2.924 6.643 1.00 0.00 H new ATOM 650 N LYS A 41 23.518 3.280 5.223 1.00 0.00 N ATOM 651 CA LYS A 41 24.662 4.178 5.114 1.00 0.00 C ATOM 652 C LYS A 41 25.577 3.747 3.974 1.00 0.00 C ATOM 653 O LYS A 41 25.693 2.559 3.674 1.00 0.00 O ATOM 654 CB LYS A 41 25.446 4.207 6.429 1.00 0.00 C ATOM 655 CG LYS A 41 24.561 4.224 7.665 1.00 0.00 C ATOM 656 CD LYS A 41 24.325 5.642 8.161 1.00 0.00 C ATOM 657 CE LYS A 41 24.809 5.820 9.590 1.00 0.00 C ATOM 658 NZ LYS A 41 25.777 6.944 9.713 1.00 0.00 N ATOM 0 H LYS A 41 22.615 3.724 5.053 1.00 0.00 H new ATOM 0 HA LYS A 41 24.288 5.180 4.903 1.00 0.00 H new ATOM 0 HB2 LYS A 41 26.099 3.336 6.472 1.00 0.00 H new ATOM 0 HB3 LYS A 41 26.088 5.088 6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 41 23.605 3.754 7.436 1.00 0.00 H new ATOM 0 HG3 LYS A 41 25.026 3.634 8.455 1.00 0.00 H new ATOM 0 HD2 LYS A 41 24.842 6.347 7.510 1.00 0.00 H new ATOM 0 HD3 LYS A 41 23.262 5.876 8.104 1.00 0.00 H new ATOM 0 HE2 LYS A 41 23.955 6.003 10.242 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.279 4.898 9.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 26.083 7.032 10.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 26.604 6.758 9.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 25.322 7.829 9.411 1.00 0.00 H new ATOM 672 N ALA A 42 26.226 4.718 3.340 1.00 0.00 N ATOM 673 CA ALA A 42 27.130 4.433 2.233 1.00 0.00 C ATOM 674 C ALA A 42 26.486 3.478 1.234 1.00 0.00 C ATOM 675 O ALA A 42 27.067 2.400 0.989 1.00 0.00 O ATOM 676 CB ALA A 42 28.435 3.852 2.756 1.00 0.00 C ATOM 677 OXT ALA A 42 25.406 3.814 0.705 1.00 0.00 O ATOM 0 H ALA A 42 26.143 5.707 3.574 1.00 0.00 H new ATOM 0 HA ALA A 42 27.343 5.369 1.717 1.00 0.00 H new ATOM 0 HB1 ALA A 42 29.102 3.643 1.919 1.00 0.00 H new ATOM 0 HB2 ALA A 42 28.909 4.568 3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 42 28.231 2.928 3.296 1.00 0.00 H new TER 683 ALA A 42