USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 SER OG : rot 10:sc= 0.198 USER MOD Single : A 5 GLN : amide:sc= -0.366 K(o=-0.37,f=-3.4!) USER MOD Single : A 7 THR OG1 : rot -140:sc= -0.495 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= 0.88 (180deg=0.788) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -175:sc= -21.2! (180deg=-21.6!) USER MOD Single : A 23 ASN : amide:sc= -0.179 X(o=-0.18,f=-0.25) USER MOD Single : A 24 GLN : amide:sc= -0.41 K(o=-0.41,f=-3.1!) USER MOD Single : A 28 LYS NZ :NH3+ -148:sc=-0.00231 (180deg=-0.0518) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.411 11.973 1.227 1.00 0.00 N ATOM 2 CA PRO A 1 -12.811 11.617 1.319 1.00 0.00 C ATOM 3 C PRO A 1 -13.341 11.268 -0.064 1.00 0.00 C ATOM 4 O PRO A 1 -13.995 12.088 -0.706 1.00 0.00 O ATOM 5 CB PRO A 1 -13.497 12.865 1.870 1.00 0.00 C ATOM 6 CG PRO A 1 -12.619 13.997 1.337 1.00 0.00 C ATOM 7 CD PRO A 1 -11.217 13.395 1.409 1.00 0.00 C ATOM 0 H2 PRO A 1 -11.045 11.691 0.317 1.00 0.00 H new ATOM 0 H3 PRO A 1 -10.881 11.462 1.933 1.00 0.00 H new ATOM 0 HA PRO A 1 -12.987 10.750 1.955 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -14.525 12.950 1.518 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -13.533 12.859 2.959 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.889 14.274 0.318 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -12.705 14.897 1.945 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -10.570 13.807 0.635 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -10.744 13.609 2.367 1.00 0.00 H new ATOM 15 N PRO A 2 -13.057 10.048 -0.524 1.00 0.00 N ATOM 16 CA PRO A 2 -13.477 9.544 -1.814 1.00 0.00 C ATOM 17 C PRO A 2 -14.973 9.263 -1.791 1.00 0.00 C ATOM 18 O PRO A 2 -15.527 8.756 -2.763 1.00 0.00 O ATOM 19 CB PRO A 2 -12.681 8.255 -2.009 1.00 0.00 C ATOM 20 CG PRO A 2 -12.484 7.760 -0.577 1.00 0.00 C ATOM 21 CD PRO A 2 -12.291 9.059 0.203 1.00 0.00 C ATOM 0 HA PRO A 2 -13.299 10.251 -2.624 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.225 7.531 -2.616 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.730 8.439 -2.508 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -13.347 7.198 -0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.618 7.103 -0.491 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.646 8.960 1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.238 9.335 0.256 1.00 0.00 H new ATOM 29 N LEU A 3 -15.626 9.594 -0.674 1.00 0.00 N ATOM 30 CA LEU A 3 -17.051 9.376 -0.529 1.00 0.00 C ATOM 31 C LEU A 3 -17.309 7.959 -0.037 1.00 0.00 C ATOM 32 O LEU A 3 -18.458 7.563 0.148 1.00 0.00 O ATOM 33 CB LEU A 3 -17.742 9.617 -1.868 1.00 0.00 C ATOM 34 CG LEU A 3 -19.013 10.431 -1.646 1.00 0.00 C ATOM 35 CD1 LEU A 3 -19.918 9.702 -0.658 1.00 0.00 C ATOM 36 CD2 LEU A 3 -18.646 11.802 -1.085 1.00 0.00 C ATOM 0 H LEU A 3 -15.180 10.015 0.141 1.00 0.00 H new ATOM 0 HA LEU A 3 -17.456 10.074 0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.072 10.147 -2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.985 8.665 -2.340 1.00 0.00 H new ATOM 0 HG LEU A 3 -19.537 10.554 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.826 10.283 -0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.180 8.723 -1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -19.396 9.578 0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.553 12.385 -0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.123 11.679 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.999 12.323 -1.791 1.00 0.00 H new ATOM 48 N SER A 4 -16.236 7.194 0.176 1.00 0.00 N ATOM 49 CA SER A 4 -16.352 5.828 0.646 1.00 0.00 C ATOM 50 C SER A 4 -16.784 4.923 -0.499 1.00 0.00 C ATOM 51 O SER A 4 -17.663 5.283 -1.280 1.00 0.00 O ATOM 52 CB SER A 4 -17.358 5.769 1.792 1.00 0.00 C ATOM 53 OG SER A 4 -16.886 4.887 2.785 1.00 0.00 O ATOM 0 H SER A 4 -15.277 7.507 0.027 1.00 0.00 H new ATOM 0 HA SER A 4 -15.385 5.481 1.011 1.00 0.00 H new ATOM 0 HB2 SER A 4 -17.504 6.764 2.213 1.00 0.00 H new ATOM 0 HB3 SER A 4 -18.327 5.433 1.423 1.00 0.00 H new ATOM 0 HG SER A 4 -15.959 4.638 2.587 1.00 0.00 H new ATOM 59 N GLN A 5 -16.165 3.744 -0.597 1.00 0.00 N ATOM 60 CA GLN A 5 -16.488 2.796 -1.643 1.00 0.00 C ATOM 61 C GLN A 5 -15.624 3.062 -2.867 1.00 0.00 C ATOM 62 O GLN A 5 -15.205 2.129 -3.549 1.00 0.00 O ATOM 63 CB GLN A 5 -17.970 2.912 -1.992 1.00 0.00 C ATOM 64 CG GLN A 5 -18.472 1.576 -2.532 1.00 0.00 C ATOM 65 CD GLN A 5 -19.326 1.779 -3.775 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.398 2.884 -4.307 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.976 0.707 -4.236 1.00 0.00 N ATOM 0 H GLN A 5 -15.435 3.431 0.043 1.00 0.00 H new ATOM 0 HA GLN A 5 -16.287 1.783 -1.295 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -18.541 3.197 -1.109 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -18.119 3.696 -2.735 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.624 0.933 -2.769 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -19.054 1.065 -1.765 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.884 -0.190 -3.759 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.564 0.785 -5.065 1.00 0.00 H new ATOM 76 N GLU A 6 -15.355 4.340 -3.145 1.00 0.00 N ATOM 77 CA GLU A 6 -14.542 4.719 -4.283 1.00 0.00 C ATOM 78 C GLU A 6 -13.231 3.944 -4.265 1.00 0.00 C ATOM 79 O GLU A 6 -12.829 3.375 -5.277 1.00 0.00 O ATOM 80 CB GLU A 6 -14.282 6.222 -4.243 1.00 0.00 C ATOM 81 CG GLU A 6 -14.805 6.862 -5.526 1.00 0.00 C ATOM 82 CD GLU A 6 -13.704 6.957 -6.573 1.00 0.00 C ATOM 83 OE1 GLU A 6 -12.687 7.617 -6.269 1.00 0.00 O ATOM 84 OE2 GLU A 6 -13.901 6.369 -7.658 1.00 0.00 O ATOM 0 H GLU A 6 -15.694 5.126 -2.590 1.00 0.00 H new ATOM 0 HA GLU A 6 -15.069 4.478 -5.206 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.774 6.664 -3.377 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.214 6.415 -4.137 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.635 6.275 -5.918 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.193 7.857 -5.309 1.00 0.00 H new ATOM 91 N THR A 7 -12.565 3.922 -3.108 1.00 0.00 N ATOM 92 CA THR A 7 -11.307 3.217 -2.968 1.00 0.00 C ATOM 93 C THR A 7 -11.556 1.812 -2.440 1.00 0.00 C ATOM 94 O THR A 7 -11.834 0.896 -3.211 1.00 0.00 O ATOM 95 CB THR A 7 -10.392 3.994 -2.026 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.968 5.248 -1.739 1.00 0.00 O ATOM 97 CG2 THR A 7 -9.033 4.198 -2.690 1.00 0.00 C ATOM 0 H THR A 7 -12.884 4.388 -2.258 1.00 0.00 H new ATOM 0 HA THR A 7 -10.822 3.136 -3.941 1.00 0.00 H new ATOM 0 HB THR A 7 -10.263 3.433 -1.100 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.268 5.934 -1.725 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.379 4.753 -2.017 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.587 3.228 -2.911 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.161 4.759 -3.616 1.00 0.00 H new ATOM 105 N PHE A 8 -11.457 1.642 -1.119 1.00 0.00 N ATOM 106 CA PHE A 8 -11.672 0.352 -0.497 1.00 0.00 C ATOM 107 C PHE A 8 -11.756 -0.729 -1.566 1.00 0.00 C ATOM 108 O PHE A 8 -10.911 -1.620 -1.617 1.00 0.00 O ATOM 109 CB PHE A 8 -12.954 0.395 0.331 1.00 0.00 C ATOM 110 CG PHE A 8 -13.163 1.707 1.049 1.00 0.00 C ATOM 111 CD1 PHE A 8 -13.120 2.910 0.336 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.396 1.719 2.430 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.312 4.126 1.003 1.00 0.00 C ATOM 114 CE2 PHE A 8 -13.588 2.935 3.096 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.546 4.139 2.383 1.00 0.00 C ATOM 0 H PHE A 8 -11.228 2.391 -0.465 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.836 0.118 0.163 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.806 0.208 -0.323 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.931 -0.412 1.064 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.939 2.901 -0.729 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.428 0.790 2.981 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.280 5.055 0.452 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.769 2.944 4.161 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.694 5.077 2.897 1.00 0.00 H new ATOM 125 N SER A 9 -12.779 -0.649 -2.420 1.00 0.00 N ATOM 126 CA SER A 9 -12.965 -1.618 -3.481 1.00 0.00 C ATOM 127 C SER A 9 -11.612 -2.109 -3.975 1.00 0.00 C ATOM 128 O SER A 9 -11.316 -3.300 -3.898 1.00 0.00 O ATOM 129 CB SER A 9 -13.757 -0.979 -4.618 1.00 0.00 C ATOM 130 OG SER A 9 -14.134 -1.973 -5.544 1.00 0.00 O ATOM 0 H SER A 9 -13.489 0.083 -2.390 1.00 0.00 H new ATOM 0 HA SER A 9 -13.523 -2.475 -3.103 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.642 -0.480 -4.223 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.154 -0.217 -5.112 1.00 0.00 H new ATOM 0 HG SER A 9 -14.644 -1.564 -6.274 1.00 0.00 H new ATOM 136 N ASP A 10 -10.791 -1.189 -4.484 1.00 0.00 N ATOM 137 CA ASP A 10 -9.476 -1.532 -4.987 1.00 0.00 C ATOM 138 C ASP A 10 -8.414 -1.115 -3.980 1.00 0.00 C ATOM 139 O ASP A 10 -7.288 -1.607 -4.024 1.00 0.00 O ATOM 140 CB ASP A 10 -9.250 -0.842 -6.329 1.00 0.00 C ATOM 141 CG ASP A 10 -9.527 -1.793 -7.484 1.00 0.00 C ATOM 142 OD1 ASP A 10 -10.643 -2.357 -7.499 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.619 -1.940 -8.330 1.00 0.00 O ATOM 0 H ASP A 10 -11.023 -0.198 -4.555 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.407 -2.610 -5.132 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.899 0.030 -6.408 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.223 -0.481 -6.388 1.00 0.00 H new ATOM 148 N LEU A 11 -8.774 -0.206 -3.071 1.00 0.00 N ATOM 149 CA LEU A 11 -7.853 0.271 -2.059 1.00 0.00 C ATOM 150 C LEU A 11 -7.510 -0.859 -1.099 1.00 0.00 C ATOM 151 O LEU A 11 -6.388 -1.362 -1.104 1.00 0.00 O ATOM 152 CB LEU A 11 -8.481 1.444 -1.312 1.00 0.00 C ATOM 153 CG LEU A 11 -7.385 2.401 -0.854 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.874 3.195 0.353 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.142 1.604 -0.470 1.00 0.00 C ATOM 0 H LEU A 11 -9.704 0.211 -3.022 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.932 0.611 -2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.187 1.965 -1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.045 1.082 -0.452 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.140 3.088 -1.664 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.091 3.879 0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.762 3.765 0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.119 2.510 1.164 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.358 2.287 -0.143 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.386 0.917 0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.792 1.037 -1.333 1.00 0.00 H new ATOM 167 N TRP A 12 -8.479 -1.258 -0.272 1.00 0.00 N ATOM 168 CA TRP A 12 -8.271 -2.326 0.685 1.00 0.00 C ATOM 169 C TRP A 12 -7.658 -3.533 -0.010 1.00 0.00 C ATOM 170 O TRP A 12 -6.812 -4.218 0.561 1.00 0.00 O ATOM 171 CB TRP A 12 -9.603 -2.693 1.332 1.00 0.00 C ATOM 172 CG TRP A 12 -10.093 -4.072 1.025 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.231 -4.366 0.358 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.485 -5.357 1.360 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.367 -5.734 0.258 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.316 -6.395 0.861 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.316 -5.750 2.036 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.007 -7.749 1.022 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.996 -7.106 2.203 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.837 -8.105 1.698 1.00 0.00 C ATOM 0 H TRP A 12 -9.414 -0.851 -0.253 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.583 -1.993 1.462 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.506 -2.590 2.413 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.357 -1.975 1.010 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.927 -3.640 -0.036 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.148 -6.200 -0.204 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.653 -4.995 2.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.664 -8.510 0.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.092 -7.382 2.726 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.583 -9.146 1.830 1.00 0.00 H new ATOM 191 N LYS A 13 -8.087 -3.793 -1.248 1.00 0.00 N ATOM 192 CA LYS A 13 -7.578 -4.914 -2.012 1.00 0.00 C ATOM 193 C LYS A 13 -6.139 -4.647 -2.427 1.00 0.00 C ATOM 194 O LYS A 13 -5.336 -5.573 -2.524 1.00 0.00 O ATOM 195 CB LYS A 13 -8.462 -5.136 -3.236 1.00 0.00 C ATOM 196 CG LYS A 13 -8.612 -6.633 -3.489 1.00 0.00 C ATOM 197 CD LYS A 13 -7.310 -7.187 -4.060 1.00 0.00 C ATOM 198 CE LYS A 13 -7.624 -8.176 -5.179 1.00 0.00 C ATOM 199 NZ LYS A 13 -7.667 -9.555 -4.668 1.00 0.00 N ATOM 0 H LYS A 13 -8.788 -3.235 -1.736 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.595 -5.815 -1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.441 -4.683 -3.078 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.023 -4.651 -4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.861 -7.146 -2.560 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.432 -6.815 -4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.693 -6.374 -4.442 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.737 -7.680 -3.275 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.582 -7.923 -5.634 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.869 -8.098 -5.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.882 -10.208 -5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.745 -9.801 -4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.404 -9.632 -3.939 1.00 0.00 H new ATOM 213 N LEU A 14 -5.813 -3.376 -2.674 1.00 0.00 N ATOM 214 CA LEU A 14 -4.474 -2.993 -3.077 1.00 0.00 C ATOM 215 C LEU A 14 -3.478 -3.384 -1.995 1.00 0.00 C ATOM 216 O LEU A 14 -2.433 -3.962 -2.289 1.00 0.00 O ATOM 217 CB LEU A 14 -4.431 -1.490 -3.334 1.00 0.00 C ATOM 218 CG LEU A 14 -4.245 -1.234 -4.827 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.755 -1.162 -5.149 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.883 -2.371 -5.621 1.00 0.00 C ATOM 0 H LEU A 14 -6.467 -2.597 -2.599 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.204 -3.513 -3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.353 -1.024 -2.986 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.614 -1.037 -2.772 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.721 -0.291 -5.096 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.622 -0.979 -6.215 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.299 -0.351 -4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.279 -2.105 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.751 -2.189 -6.688 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.407 -3.314 -5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.947 -2.423 -5.391 1.00 0.00 H new ATOM 232 N LEU A 15 -3.802 -3.067 -0.739 1.00 0.00 N ATOM 233 CA LEU A 15 -2.937 -3.385 0.379 1.00 0.00 C ATOM 234 C LEU A 15 -2.832 -4.896 0.537 1.00 0.00 C ATOM 235 O LEU A 15 -1.984 -5.387 1.279 1.00 0.00 O ATOM 236 CB LEU A 15 -3.491 -2.747 1.649 1.00 0.00 C ATOM 237 CG LEU A 15 -3.120 -1.267 1.678 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.837 -0.585 2.839 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.612 -1.124 1.856 1.00 0.00 C ATOM 0 H LEU A 15 -4.664 -2.588 -0.479 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.939 -2.988 0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.574 -2.862 1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.088 -3.251 2.528 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.421 -0.799 0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.572 0.472 2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.915 -0.687 2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.537 -1.053 3.777 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.347 -0.067 1.877 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.310 -1.592 2.793 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.100 -1.610 1.026 1.00 0.00 H new ATOM 251 N LYS A 16 -3.696 -5.633 -0.165 1.00 0.00 N ATOM 252 CA LYS A 16 -3.694 -7.080 -0.099 1.00 0.00 C ATOM 253 C LYS A 16 -2.531 -7.635 -0.909 1.00 0.00 C ATOM 254 O LYS A 16 -2.477 -8.831 -1.183 1.00 0.00 O ATOM 255 CB LYS A 16 -5.023 -7.614 -0.626 1.00 0.00 C ATOM 256 CG LYS A 16 -5.609 -8.601 0.380 1.00 0.00 C ATOM 257 CD LYS A 16 -6.294 -9.742 -0.366 1.00 0.00 C ATOM 258 CE LYS A 16 -6.469 -10.932 0.574 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.919 -12.124 -0.161 1.00 0.00 N ATOM 0 H LYS A 16 -4.405 -5.241 -0.785 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.573 -7.399 0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.718 -6.791 -0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.875 -8.104 -1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.820 -8.994 1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.325 -8.095 1.028 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.264 -9.415 -0.741 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.699 -10.033 -1.232 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.525 -11.145 1.076 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.194 -10.684 1.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.030 -12.918 0.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.831 -11.925 -0.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.214 -12.372 -0.885 1.00 0.00 H new ATOM 273 N LYS A 17 -1.598 -6.760 -1.292 1.00 0.00 N ATOM 274 CA LYS A 17 -0.443 -7.167 -2.067 1.00 0.00 C ATOM 275 C LYS A 17 0.611 -6.069 -2.042 1.00 0.00 C ATOM 276 O LYS A 17 1.805 -6.353 -1.993 1.00 0.00 O ATOM 277 CB LYS A 17 -0.874 -7.469 -3.500 1.00 0.00 C ATOM 278 CG LYS A 17 0.179 -6.941 -4.469 1.00 0.00 C ATOM 279 CD LYS A 17 0.187 -5.415 -4.431 1.00 0.00 C ATOM 280 CE LYS A 17 0.137 -4.870 -5.855 1.00 0.00 C ATOM 281 NZ LYS A 17 1.271 -3.970 -6.117 1.00 0.00 N ATOM 0 H LYS A 17 -1.628 -5.764 -1.073 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.010 -8.068 -1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.001 -8.543 -3.634 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.839 -7.006 -3.706 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.162 -7.327 -4.200 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.035 -7.289 -5.480 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.667 -5.050 -3.861 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.084 -5.058 -3.925 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.153 -5.697 -6.565 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.800 -4.335 -6.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.321 -3.761 -7.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.141 -3.084 -5.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.154 -4.427 -5.814 1.00 0.00 H new ATOM 295 N TRP A 18 0.166 -4.810 -2.075 1.00 0.00 N ATOM 296 CA TRP A 18 1.074 -3.681 -2.053 1.00 0.00 C ATOM 297 C TRP A 18 1.671 -3.523 -0.663 1.00 0.00 C ATOM 298 O TRP A 18 2.868 -3.279 -0.522 1.00 0.00 O ATOM 299 CB TRP A 18 0.323 -2.419 -2.467 1.00 0.00 C ATOM 300 CG TRP A 18 1.137 -1.424 -3.231 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.951 -1.095 -4.528 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.267 -0.620 -2.774 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.881 -0.148 -4.902 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.720 0.181 -3.857 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.956 -0.486 -1.555 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.795 1.066 -3.739 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.036 0.399 -1.426 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.458 1.175 -2.513 1.00 0.00 C ATOM 0 H TRP A 18 -0.821 -4.556 -2.117 1.00 0.00 H new ATOM 0 HA TRP A 18 1.889 -3.851 -2.757 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.535 -2.707 -3.074 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.068 -1.936 -1.571 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.191 -1.510 -5.173 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.941 0.259 -5.835 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.648 -1.075 -0.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.110 1.659 -4.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.548 0.483 -0.479 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.291 1.854 -2.405 1.00 0.00 H new ATOM 319 N LYS A 19 0.834 -3.662 0.368 1.00 0.00 N ATOM 320 CA LYS A 19 1.283 -3.534 1.739 1.00 0.00 C ATOM 321 C LYS A 19 2.682 -4.117 1.883 1.00 0.00 C ATOM 322 O LYS A 19 3.540 -3.525 2.534 1.00 0.00 O ATOM 323 CB LYS A 19 0.303 -4.250 2.664 1.00 0.00 C ATOM 324 CG LYS A 19 0.746 -4.068 4.113 1.00 0.00 C ATOM 325 CD LYS A 19 1.633 -5.240 4.525 1.00 0.00 C ATOM 326 CE LYS A 19 0.766 -6.359 5.093 1.00 0.00 C ATOM 327 NZ LYS A 19 0.980 -7.617 4.360 1.00 0.00 N ATOM 0 H LYS A 19 -0.161 -3.864 0.269 1.00 0.00 H new ATOM 0 HA LYS A 19 1.320 -2.480 2.015 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.702 -3.850 2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.261 -5.311 2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.290 -3.130 4.223 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.125 -4.010 4.766 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.197 -5.603 3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.360 -4.915 5.269 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.999 -6.505 6.148 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.285 -6.075 5.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.379 -8.362 4.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.735 -7.481 3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.978 -7.898 4.437 1.00 0.00 H new ATOM 341 N MET A 20 2.911 -5.281 1.271 1.00 0.00 N ATOM 342 CA MET A 20 4.203 -5.935 1.337 1.00 0.00 C ATOM 343 C MET A 20 5.311 -4.892 1.367 1.00 0.00 C ATOM 344 O MET A 20 6.249 -5.002 2.153 1.00 0.00 O ATOM 345 CB MET A 20 4.365 -6.860 0.134 1.00 0.00 C ATOM 346 CG MET A 20 5.801 -6.784 -0.377 1.00 0.00 C ATOM 347 SD MET A 20 5.933 -6.616 -2.174 1.00 0.00 S ATOM 348 CE MET A 20 4.985 -5.089 -2.393 1.00 0.00 C ATOM 0 H MET A 20 2.212 -5.784 0.725 1.00 0.00 H new ATOM 0 HA MET A 20 4.267 -6.529 2.249 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.121 -7.885 0.414 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.671 -6.572 -0.656 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.300 -5.937 0.095 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.335 -7.682 -0.066 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.882 -4.874 -3.457 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.996 -5.208 -1.949 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.505 -4.265 -1.905 1.00 0.00 H new ATOM 358 N ARG A 21 5.199 -3.877 0.507 1.00 0.00 N ATOM 359 CA ARG A 21 6.189 -2.821 0.438 1.00 0.00 C ATOM 360 C ARG A 21 5.732 -1.631 1.268 1.00 0.00 C ATOM 361 O ARG A 21 6.519 -1.053 2.015 1.00 0.00 O ATOM 362 CB ARG A 21 6.398 -2.416 -1.018 1.00 0.00 C ATOM 363 CG ARG A 21 7.334 -3.414 -1.695 1.00 0.00 C ATOM 364 CD ARG A 21 7.027 -3.467 -3.189 1.00 0.00 C ATOM 365 NE ARG A 21 7.252 -4.811 -3.723 1.00 0.00 N ATOM 366 CZ ARG A 21 6.779 -5.206 -4.913 1.00 0.00 C ATOM 367 NH1 ARG A 21 6.069 -4.357 -5.668 1.00 0.00 N ATOM 368 NH2 ARG A 21 7.017 -6.451 -5.348 1.00 0.00 N ATOM 0 H ARG A 21 4.426 -3.772 -0.150 1.00 0.00 H new ATOM 0 HA ARG A 21 7.136 -3.178 0.842 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.441 -2.387 -1.539 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.820 -1.412 -1.070 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.372 -3.121 -1.536 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.211 -4.402 -1.252 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.992 -3.172 -3.362 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.656 -2.751 -3.719 1.00 0.00 H new ATOM 0 HE ARG A 21 7.791 -5.474 -3.166 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.888 -3.409 -5.337 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.709 -4.658 -6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.558 -7.097 -4.773 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.657 -6.752 -6.254 1.00 0.00 H new ATOM 382 N ARG A 22 4.455 -1.264 1.137 1.00 0.00 N ATOM 383 CA ARG A 22 3.901 -0.146 1.873 1.00 0.00 C ATOM 384 C ARG A 22 3.898 -0.460 3.362 1.00 0.00 C ATOM 385 O ARG A 22 3.195 0.189 4.134 1.00 0.00 O ATOM 386 CB ARG A 22 2.485 0.136 1.378 1.00 0.00 C ATOM 387 CG ARG A 22 1.888 1.292 2.175 1.00 0.00 C ATOM 388 CD ARG A 22 2.960 2.351 2.415 1.00 0.00 C ATOM 389 NE ARG A 22 3.701 2.637 1.186 1.00 0.00 N ATOM 390 CZ ARG A 22 3.158 3.282 0.145 1.00 0.00 C ATOM 391 NH1 ARG A 22 1.885 3.696 0.203 1.00 0.00 N ATOM 392 NH2 ARG A 22 3.888 3.513 -0.955 1.00 0.00 N ATOM 0 H ARG A 22 3.790 -1.733 0.523 1.00 0.00 H new ATOM 0 HA ARG A 22 4.513 0.741 1.710 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.502 0.383 0.316 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.866 -0.754 1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.048 1.726 1.633 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.500 0.929 3.127 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.496 3.265 2.785 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.649 2.008 3.187 1.00 0.00 H new ATOM 0 HE ARG A 22 4.672 2.332 1.119 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.329 3.520 1.040 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.472 4.187 -0.590 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.857 3.198 -1.000 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.475 4.004 -1.748 1.00 0.00 H new ATOM 406 N ASN A 23 4.687 -1.459 3.766 1.00 0.00 N ATOM 407 CA ASN A 23 4.770 -1.850 5.158 1.00 0.00 C ATOM 408 C ASN A 23 6.193 -2.274 5.494 1.00 0.00 C ATOM 409 O ASN A 23 6.436 -2.869 6.542 1.00 0.00 O ATOM 410 CB ASN A 23 3.791 -2.989 5.424 1.00 0.00 C ATOM 411 CG ASN A 23 3.005 -2.743 6.704 1.00 0.00 C ATOM 412 OD1 ASN A 23 1.935 -2.138 6.671 1.00 0.00 O ATOM 413 ND2 ASN A 23 3.537 -3.214 7.834 1.00 0.00 N ATOM 0 H ASN A 23 5.276 -2.008 3.139 1.00 0.00 H new ATOM 0 HA ASN A 23 4.506 -1.004 5.792 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.104 -3.087 4.584 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.335 -3.930 5.502 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.053 -3.078 8.721 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.428 -3.710 7.810 1.00 0.00 H new ATOM 420 N GLN A 24 7.136 -1.965 4.600 1.00 0.00 N ATOM 421 CA GLN A 24 8.527 -2.315 4.805 1.00 0.00 C ATOM 422 C GLN A 24 9.390 -1.641 3.748 1.00 0.00 C ATOM 423 O GLN A 24 9.731 -0.467 3.878 1.00 0.00 O ATOM 424 CB GLN A 24 8.683 -3.831 4.744 1.00 0.00 C ATOM 425 CG GLN A 24 8.272 -4.441 6.081 1.00 0.00 C ATOM 426 CD GLN A 24 9.158 -5.627 6.433 1.00 0.00 C ATOM 427 OE1 GLN A 24 10.214 -5.814 5.833 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.725 -6.429 7.408 1.00 0.00 N ATOM 0 H GLN A 24 6.951 -1.471 3.727 1.00 0.00 H new ATOM 0 HA GLN A 24 8.852 -1.968 5.786 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.067 -4.238 3.942 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.717 -4.092 4.516 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.339 -3.687 6.865 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.231 -4.761 6.034 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.841 -6.231 7.876 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.278 -7.240 7.685 1.00 0.00 H new ATOM 437 N PHE A 25 9.744 -2.386 2.699 1.00 0.00 N ATOM 438 CA PHE A 25 10.564 -1.856 1.628 1.00 0.00 C ATOM 439 C PHE A 25 10.245 -0.383 1.414 1.00 0.00 C ATOM 440 O PHE A 25 11.144 0.421 1.178 1.00 0.00 O ATOM 441 CB PHE A 25 10.312 -2.656 0.353 1.00 0.00 C ATOM 442 CG PHE A 25 10.725 -1.930 -0.905 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.089 -0.737 -1.266 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.742 -2.453 -1.713 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.470 -0.065 -2.433 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.124 -1.781 -2.880 1.00 0.00 C ATOM 447 CZ PHE A 25 11.488 -0.587 -3.241 1.00 0.00 C ATOM 0 H PHE A 25 9.470 -3.361 2.576 1.00 0.00 H new ATOM 0 HA PHE A 25 11.618 -1.943 1.894 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.854 -3.600 0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.252 -2.900 0.290 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.304 -0.335 -0.644 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.232 -3.375 -1.436 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.979 0.856 -2.711 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.910 -2.184 -3.502 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.782 -0.069 -4.142 1.00 0.00 H new ATOM 457 N TRP A 26 8.960 -0.030 1.497 1.00 0.00 N ATOM 458 CA TRP A 26 8.535 1.343 1.313 1.00 0.00 C ATOM 459 C TRP A 26 9.377 2.267 2.181 1.00 0.00 C ATOM 460 O TRP A 26 9.805 3.327 1.731 1.00 0.00 O ATOM 461 CB TRP A 26 7.056 1.468 1.666 1.00 0.00 C ATOM 462 CG TRP A 26 6.768 1.629 3.125 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.334 0.649 3.947 1.00 0.00 C ATOM 464 CD2 TRP A 26 6.884 2.824 3.955 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.174 1.153 5.221 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.500 2.493 5.282 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.275 4.155 3.723 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.503 3.427 6.322 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.281 5.101 4.758 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.896 4.742 6.055 1.00 0.00 C ATOM 0 H TRP A 26 8.201 -0.684 1.691 1.00 0.00 H new ATOM 0 HA TRP A 26 8.673 1.633 0.271 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.641 2.323 1.132 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.535 0.582 1.303 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.142 -0.372 3.652 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.854 0.604 6.019 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.576 4.454 2.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.206 3.137 7.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.586 6.117 4.552 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.902 5.477 6.846 1.00 0.00 H new ATOM 481 N VAL A 27 9.613 1.861 3.431 1.00 0.00 N ATOM 482 CA VAL A 27 10.401 2.651 4.356 1.00 0.00 C ATOM 483 C VAL A 27 11.591 3.260 3.628 1.00 0.00 C ATOM 484 O VAL A 27 11.884 4.441 3.794 1.00 0.00 O ATOM 485 CB VAL A 27 10.866 1.768 5.510 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.679 0.982 6.059 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.932 0.798 5.010 1.00 0.00 C ATOM 0 H VAL A 27 9.264 0.985 3.819 1.00 0.00 H new ATOM 0 HA VAL A 27 9.793 3.461 4.759 1.00 0.00 H new ATOM 0 HB VAL A 27 11.285 2.392 6.300 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.011 0.351 6.884 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.917 1.675 6.416 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.260 0.358 5.270 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.265 0.167 5.834 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.514 0.174 4.220 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.780 1.360 4.618 1.00 0.00 H new ATOM 497 N LYS A 28 12.278 2.448 2.820 1.00 0.00 N ATOM 498 CA LYS A 28 13.430 2.911 2.073 1.00 0.00 C ATOM 499 C LYS A 28 13.009 3.993 1.089 1.00 0.00 C ATOM 500 O LYS A 28 13.740 4.957 0.872 1.00 0.00 O ATOM 501 CB LYS A 28 14.068 1.734 1.342 1.00 0.00 C ATOM 502 CG LYS A 28 14.875 0.898 2.331 1.00 0.00 C ATOM 503 CD LYS A 28 16.085 1.697 2.805 1.00 0.00 C ATOM 504 CE LYS A 28 15.822 2.235 4.208 1.00 0.00 C ATOM 505 NZ LYS A 28 16.312 3.615 4.345 1.00 0.00 N ATOM 0 H LYS A 28 12.048 1.465 2.672 1.00 0.00 H new ATOM 0 HA LYS A 28 14.163 3.338 2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.297 1.121 0.875 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.715 2.096 0.543 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.253 0.621 3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.200 -0.029 1.859 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.973 1.065 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.281 2.521 2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.753 2.202 4.419 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.312 1.597 4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.630 3.775 5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.108 3.767 3.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.545 4.280 4.117 1.00 0.00 H new ATOM 519 N VAL A 29 11.825 3.831 0.493 1.00 0.00 N ATOM 520 CA VAL A 29 11.313 4.791 -0.464 1.00 0.00 C ATOM 521 C VAL A 29 11.490 6.202 0.078 1.00 0.00 C ATOM 522 O VAL A 29 11.413 7.172 -0.673 1.00 0.00 O ATOM 523 CB VAL A 29 9.841 4.498 -0.739 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.272 5.570 -1.664 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.710 3.131 -1.403 1.00 0.00 C ATOM 0 H VAL A 29 11.207 3.037 0.663 1.00 0.00 H new ATOM 0 HA VAL A 29 11.867 4.710 -1.399 1.00 0.00 H new ATOM 0 HB VAL A 29 9.289 4.500 0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.221 5.360 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.365 6.547 -1.189 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.824 5.570 -2.604 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.659 2.921 -1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.262 3.128 -2.343 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.115 2.365 -0.742 1.00 0.00 H new ATOM 535 N GLN A 30 11.728 6.316 1.387 1.00 0.00 N ATOM 536 CA GLN A 30 11.914 7.606 2.020 1.00 0.00 C ATOM 537 C GLN A 30 13.400 7.909 2.149 1.00 0.00 C ATOM 538 O GLN A 30 13.827 9.039 1.925 1.00 0.00 O ATOM 539 CB GLN A 30 11.243 7.599 3.391 1.00 0.00 C ATOM 540 CG GLN A 30 12.287 7.317 4.468 1.00 0.00 C ATOM 541 CD GLN A 30 11.624 7.089 5.819 1.00 0.00 C ATOM 542 OE1 GLN A 30 10.720 6.265 5.938 1.00 0.00 O ATOM 543 NE2 GLN A 30 12.077 7.822 6.839 1.00 0.00 N ATOM 0 H GLN A 30 11.795 5.522 2.024 1.00 0.00 H new ATOM 0 HA GLN A 30 11.457 8.385 1.409 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.763 8.560 3.578 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.461 6.841 3.421 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.872 6.439 4.193 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.981 8.155 4.536 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.830 8.494 6.690 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.670 7.710 7.768 1.00 0.00 H new ATOM 552 N ARG A 31 14.189 6.894 2.511 1.00 0.00 N ATOM 553 CA ARG A 31 15.620 7.056 2.668 1.00 0.00 C ATOM 554 C ARG A 31 15.936 8.489 3.072 1.00 0.00 C ATOM 555 O ARG A 31 15.875 8.831 4.251 1.00 0.00 O ATOM 556 CB ARG A 31 16.318 6.697 1.360 1.00 0.00 C ATOM 557 CG ARG A 31 17.781 7.127 1.429 1.00 0.00 C ATOM 558 CD ARG A 31 18.673 5.969 0.991 1.00 0.00 C ATOM 559 NE ARG A 31 20.086 6.346 1.042 1.00 0.00 N ATOM 560 CZ ARG A 31 21.077 5.481 0.788 1.00 0.00 C ATOM 561 NH1 ARG A 31 20.793 4.211 0.470 1.00 0.00 N ATOM 562 NH2 ARG A 31 22.353 5.886 0.852 1.00 0.00 N ATOM 0 H ARG A 31 13.850 5.951 2.700 1.00 0.00 H new ATOM 0 HA ARG A 31 15.981 6.391 3.452 1.00 0.00 H new ATOM 0 HB2 ARG A 31 16.251 5.624 1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 31 15.822 7.190 0.524 1.00 0.00 H new ATOM 0 HG2 ARG A 31 17.948 7.992 0.786 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.034 7.431 2.445 1.00 0.00 H new ATOM 0 HD2 ARG A 31 18.499 5.108 1.636 1.00 0.00 H new ATOM 0 HD3 ARG A 31 18.410 5.666 -0.023 1.00 0.00 H new ATOM 0 HE ARG A 31 20.327 7.308 1.281 1.00 0.00 H new ATOM 0 HH11 ARG A 31 19.822 3.902 0.421 1.00 0.00 H new ATOM 0 HH12 ARG A 31 21.548 3.553 0.277 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.570 6.853 1.094 1.00 0.00 H new ATOM 0 HH22 ARG A 31 23.107 5.227 0.659 1.00 0.00 H new ATOM 576 N GLY A 32 16.273 9.328 2.090 1.00 0.00 N ATOM 577 CA GLY A 32 16.594 10.717 2.354 1.00 0.00 C ATOM 578 C GLY A 32 16.109 11.596 1.210 1.00 0.00 C ATOM 579 O GLY A 32 15.394 12.571 1.433 1.00 0.00 O ATOM 0 H GLY A 32 16.328 9.062 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.129 11.034 3.288 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.671 10.831 2.479 1.00 0.00 H new TER 583 GLY A 32