USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -130:sc= 0.117 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00436 USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00275) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.084 K(o=-0.084,f=-0.65) USER MOD Single : A 29 HIS : no HD1:sc= -0.306 X(o=-0.31,f=-0.00067) USER MOD Single : A 32 GLN : amide:sc= -0.0447 K(o=-0.045,f=-1.7!) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -121:sc=-0.00417 (180deg=-0.589) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0552 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.937 -15.923 -8.786 1.00 0.00 N ATOM 2 CA GLY A 1 -18.271 -16.041 -8.228 1.00 0.00 C ATOM 3 C GLY A 1 -18.963 -14.699 -8.089 1.00 0.00 C ATOM 4 O GLY A 1 -19.628 -14.237 -9.017 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.507 -16.867 -8.861 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.993 -15.492 -9.731 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.353 -15.325 -8.167 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.871 -16.691 -8.864 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.211 -16.518 -7.250 1.00 0.00 H new ATOM 8 N SER A 2 -18.808 -14.072 -6.927 1.00 0.00 N ATOM 9 CA SER A 2 -19.427 -12.778 -6.669 1.00 0.00 C ATOM 10 C SER A 2 -18.688 -11.665 -7.406 1.00 0.00 C ATOM 11 O SER A 2 -17.485 -11.478 -7.224 1.00 0.00 O ATOM 12 CB SER A 2 -19.443 -12.487 -5.167 1.00 0.00 C ATOM 13 OG SER A 2 -20.544 -11.665 -4.818 1.00 0.00 O ATOM 0 H SER A 2 -18.259 -14.440 -6.150 1.00 0.00 H new ATOM 0 HA SER A 2 -20.453 -12.814 -7.036 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.495 -13.424 -4.612 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.513 -11.997 -4.879 1.00 0.00 H new ATOM 0 HG SER A 2 -20.532 -11.495 -3.853 1.00 0.00 H new ATOM 19 N SER A 3 -19.418 -10.929 -8.238 1.00 0.00 N ATOM 20 CA SER A 3 -18.832 -9.836 -9.006 1.00 0.00 C ATOM 21 C SER A 3 -18.624 -8.606 -8.128 1.00 0.00 C ATOM 22 O SER A 3 -19.494 -7.740 -8.037 1.00 0.00 O ATOM 23 CB SER A 3 -19.728 -9.483 -10.195 1.00 0.00 C ATOM 24 OG SER A 3 -19.130 -8.486 -11.005 1.00 0.00 O ATOM 0 H SER A 3 -20.416 -11.069 -8.398 1.00 0.00 H new ATOM 0 HA SER A 3 -17.861 -10.164 -9.377 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.916 -10.376 -10.791 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.695 -9.132 -9.834 1.00 0.00 H new ATOM 0 HG SER A 3 -19.721 -8.279 -11.759 1.00 0.00 H new ATOM 30 N GLY A 4 -17.463 -8.535 -7.484 1.00 0.00 N ATOM 31 CA GLY A 4 -17.161 -7.408 -6.622 1.00 0.00 C ATOM 32 C GLY A 4 -16.393 -6.317 -7.341 1.00 0.00 C ATOM 33 O GLY A 4 -15.285 -5.961 -6.941 1.00 0.00 O ATOM 0 H GLY A 4 -16.726 -9.238 -7.544 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.091 -6.995 -6.230 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.580 -7.754 -5.767 1.00 0.00 H new ATOM 37 N SER A 5 -16.981 -5.787 -8.409 1.00 0.00 N ATOM 38 CA SER A 5 -16.342 -4.734 -9.190 1.00 0.00 C ATOM 39 C SER A 5 -15.597 -3.760 -8.282 1.00 0.00 C ATOM 40 O SER A 5 -16.210 -2.993 -7.540 1.00 0.00 O ATOM 41 CB SER A 5 -17.385 -3.981 -10.018 1.00 0.00 C ATOM 42 OG SER A 5 -16.769 -3.031 -10.871 1.00 0.00 O ATOM 0 H SER A 5 -17.899 -6.069 -8.753 1.00 0.00 H new ATOM 0 HA SER A 5 -15.622 -5.200 -9.862 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.962 -4.689 -10.613 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.087 -3.477 -9.354 1.00 0.00 H new ATOM 0 HG SER A 5 -17.456 -2.564 -11.391 1.00 0.00 H new ATOM 48 N SER A 6 -14.270 -3.799 -8.347 1.00 0.00 N ATOM 49 CA SER A 6 -13.439 -2.923 -7.529 1.00 0.00 C ATOM 50 C SER A 6 -13.544 -1.476 -8.002 1.00 0.00 C ATOM 51 O SER A 6 -12.706 -1.000 -8.767 1.00 0.00 O ATOM 52 CB SER A 6 -11.980 -3.382 -7.572 1.00 0.00 C ATOM 53 OG SER A 6 -11.133 -2.448 -6.926 1.00 0.00 O ATOM 0 H SER A 6 -13.747 -4.427 -8.957 1.00 0.00 H new ATOM 0 HA SER A 6 -13.799 -2.977 -6.502 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.887 -4.356 -7.091 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.665 -3.507 -8.608 1.00 0.00 H new ATOM 0 HG SER A 6 -10.375 -2.235 -7.510 1.00 0.00 H new ATOM 59 N GLY A 7 -14.580 -0.782 -7.541 1.00 0.00 N ATOM 60 CA GLY A 7 -14.776 0.603 -7.928 1.00 0.00 C ATOM 61 C GLY A 7 -15.402 1.430 -6.823 1.00 0.00 C ATOM 62 O GLY A 7 -16.281 2.255 -7.076 1.00 0.00 O ATOM 0 H GLY A 7 -15.287 -1.154 -6.907 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.816 1.039 -8.205 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.412 0.644 -8.813 1.00 0.00 H new ATOM 66 N THR A 8 -14.952 1.209 -5.592 1.00 0.00 N ATOM 67 CA THR A 8 -15.475 1.938 -4.444 1.00 0.00 C ATOM 68 C THR A 8 -14.347 2.536 -3.611 1.00 0.00 C ATOM 69 O THR A 8 -14.411 2.553 -2.383 1.00 0.00 O ATOM 70 CB THR A 8 -16.334 1.028 -3.545 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.611 -0.164 -3.220 1.00 0.00 O ATOM 72 CG2 THR A 8 -17.640 0.663 -4.236 1.00 0.00 C ATOM 0 H THR A 8 -14.226 0.530 -5.365 1.00 0.00 H new ATOM 0 HA THR A 8 -16.098 2.742 -4.837 1.00 0.00 H new ATOM 0 HB THR A 8 -16.565 1.572 -2.629 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.164 -0.736 -2.647 1.00 0.00 H new ATOM 0 HG21 THR A 8 -18.230 0.020 -3.583 1.00 0.00 H new ATOM 0 HG22 THR A 8 -18.202 1.571 -4.455 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.425 0.136 -5.166 1.00 0.00 H new ATOM 80 N GLY A 9 -13.314 3.028 -4.289 1.00 0.00 N ATOM 81 CA GLY A 9 -12.187 3.622 -3.595 1.00 0.00 C ATOM 82 C GLY A 9 -11.939 5.057 -4.013 1.00 0.00 C ATOM 83 O GLY A 9 -12.526 5.538 -4.981 1.00 0.00 O ATOM 0 H GLY A 9 -13.238 3.026 -5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.366 3.586 -2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.292 3.031 -3.789 1.00 0.00 H new ATOM 87 N GLU A 10 -11.068 5.744 -3.280 1.00 0.00 N ATOM 88 CA GLU A 10 -10.747 7.134 -3.579 1.00 0.00 C ATOM 89 C GLU A 10 -9.240 7.370 -3.518 1.00 0.00 C ATOM 90 O GLU A 10 -8.783 8.433 -3.097 1.00 0.00 O ATOM 91 CB GLU A 10 -11.461 8.068 -2.600 1.00 0.00 C ATOM 92 CG GLU A 10 -11.794 9.428 -3.190 1.00 0.00 C ATOM 93 CD GLU A 10 -13.001 10.069 -2.532 1.00 0.00 C ATOM 94 OE1 GLU A 10 -14.106 9.494 -2.629 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.841 11.146 -1.920 1.00 0.00 O ATOM 0 H GLU A 10 -10.573 5.360 -2.475 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.090 7.350 -4.591 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.382 7.592 -2.263 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.833 8.207 -1.720 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.933 10.088 -3.082 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.981 9.321 -4.258 1.00 0.00 H new ATOM 102 N LYS A 11 -8.473 6.371 -3.940 1.00 0.00 N ATOM 103 CA LYS A 11 -7.019 6.467 -3.935 1.00 0.00 C ATOM 104 C LYS A 11 -6.465 6.422 -5.355 1.00 0.00 C ATOM 105 O LYS A 11 -6.984 5.726 -6.228 1.00 0.00 O ATOM 106 CB LYS A 11 -6.415 5.332 -3.105 1.00 0.00 C ATOM 107 CG LYS A 11 -6.251 5.674 -1.634 1.00 0.00 C ATOM 108 CD LYS A 11 -7.595 5.784 -0.934 1.00 0.00 C ATOM 109 CE LYS A 11 -7.430 5.923 0.572 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.660 6.458 1.218 1.00 0.00 N ATOM 0 H LYS A 11 -8.835 5.484 -4.290 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.745 7.422 -3.487 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.049 4.450 -3.196 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.442 5.069 -3.519 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.647 4.908 -1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.711 6.616 -1.536 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.139 6.645 -1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.195 4.901 -1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.187 4.951 1.002 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.591 6.585 0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.507 6.538 2.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.878 7.397 0.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.456 5.814 1.036 1.00 0.00 H new ATOM 124 N PRO A 12 -5.385 7.180 -5.595 1.00 0.00 N ATOM 125 CA PRO A 12 -4.736 7.242 -6.908 1.00 0.00 C ATOM 126 C PRO A 12 -4.024 5.942 -7.265 1.00 0.00 C ATOM 127 O PRO A 12 -4.123 5.458 -8.392 1.00 0.00 O ATOM 128 CB PRO A 12 -3.725 8.380 -6.751 1.00 0.00 C ATOM 129 CG PRO A 12 -3.436 8.432 -5.290 1.00 0.00 C ATOM 130 CD PRO A 12 -4.713 8.035 -4.602 1.00 0.00 C ATOM 0 HA PRO A 12 -5.456 7.401 -7.711 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.820 8.187 -7.327 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.135 9.325 -7.107 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.624 7.753 -5.028 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.125 9.432 -4.989 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.519 7.497 -3.674 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.318 8.905 -4.345 1.00 0.00 H new ATOM 138 N TYR A 13 -3.307 5.381 -6.297 1.00 0.00 N ATOM 139 CA TYR A 13 -2.576 4.138 -6.510 1.00 0.00 C ATOM 140 C TYR A 13 -3.347 2.949 -5.944 1.00 0.00 C ATOM 141 O TYR A 13 -3.803 2.980 -4.801 1.00 0.00 O ATOM 142 CB TYR A 13 -1.192 4.218 -5.864 1.00 0.00 C ATOM 143 CG TYR A 13 -0.471 5.518 -6.136 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.274 5.693 -7.296 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.533 6.572 -5.233 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.935 6.879 -7.549 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.124 7.763 -5.478 1.00 0.00 C ATOM 148 CZ TYR A 13 0.857 7.911 -6.637 1.00 0.00 C ATOM 149 OH TYR A 13 1.514 9.095 -6.884 1.00 0.00 O ATOM 0 H TYR A 13 -3.217 5.768 -5.357 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.460 3.994 -7.584 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.295 4.088 -4.787 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.582 3.391 -6.228 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.337 4.887 -8.012 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.105 6.459 -4.324 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.510 6.998 -8.456 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.064 8.573 -4.766 1.00 0.00 H new ATOM 0 HH TYR A 13 1.356 9.717 -6.144 1.00 0.00 H new ATOM 159 N GLU A 14 -3.487 1.903 -6.752 1.00 0.00 N ATOM 160 CA GLU A 14 -4.202 0.704 -6.332 1.00 0.00 C ATOM 161 C GLU A 14 -3.447 -0.554 -6.749 1.00 0.00 C ATOM 162 O GLU A 14 -2.937 -0.645 -7.866 1.00 0.00 O ATOM 163 CB GLU A 14 -5.611 0.688 -6.929 1.00 0.00 C ATOM 164 CG GLU A 14 -6.552 -0.288 -6.243 1.00 0.00 C ATOM 165 CD GLU A 14 -8.006 -0.040 -6.593 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.534 1.027 -6.213 1.00 0.00 O ATOM 167 OE2 GLU A 14 -8.617 -0.912 -7.246 1.00 0.00 O ATOM 0 H GLU A 14 -3.115 1.862 -7.701 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.276 0.719 -5.245 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.034 1.691 -6.868 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.545 0.434 -7.987 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.283 -1.306 -6.525 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.424 -0.212 -5.163 1.00 0.00 H new ATOM 174 N CYS A 15 -3.378 -1.524 -5.842 1.00 0.00 N ATOM 175 CA CYS A 15 -2.684 -2.777 -6.113 1.00 0.00 C ATOM 176 C CYS A 15 -3.574 -3.731 -6.905 1.00 0.00 C ATOM 177 O CYS A 15 -4.605 -4.188 -6.411 1.00 0.00 O ATOM 178 CB CYS A 15 -2.249 -3.437 -4.804 1.00 0.00 C ATOM 179 SG CYS A 15 -1.141 -4.866 -5.023 1.00 0.00 S ATOM 0 H CYS A 15 -3.795 -1.466 -4.913 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.800 -2.552 -6.710 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.747 -2.694 -4.184 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.137 -3.759 -4.260 1.00 0.00 H new ATOM 184 N SER A 16 -3.168 -4.027 -8.135 1.00 0.00 N ATOM 185 CA SER A 16 -3.930 -4.924 -8.997 1.00 0.00 C ATOM 186 C SER A 16 -3.564 -6.380 -8.724 1.00 0.00 C ATOM 187 O SER A 16 -3.737 -7.245 -9.583 1.00 0.00 O ATOM 188 CB SER A 16 -3.676 -4.589 -10.468 1.00 0.00 C ATOM 189 OG SER A 16 -2.288 -4.543 -10.748 1.00 0.00 O ATOM 0 H SER A 16 -2.316 -3.659 -8.558 1.00 0.00 H new ATOM 0 HA SER A 16 -4.989 -4.787 -8.778 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.154 -5.336 -11.102 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.131 -3.628 -10.709 1.00 0.00 H new ATOM 0 HG SER A 16 -2.152 -4.329 -11.695 1.00 0.00 H new ATOM 195 N ILE A 17 -3.059 -6.641 -7.524 1.00 0.00 N ATOM 196 CA ILE A 17 -2.670 -7.992 -7.137 1.00 0.00 C ATOM 197 C ILE A 17 -3.630 -8.565 -6.100 1.00 0.00 C ATOM 198 O ILE A 17 -4.289 -9.577 -6.341 1.00 0.00 O ATOM 199 CB ILE A 17 -1.239 -8.024 -6.568 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.251 -7.439 -7.579 1.00 0.00 C ATOM 201 CG2 ILE A 17 -0.848 -9.447 -6.199 1.00 0.00 C ATOM 202 CD1 ILE A 17 1.119 -7.169 -6.999 1.00 0.00 C ATOM 0 H ILE A 17 -2.909 -5.936 -6.803 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.708 -8.602 -8.040 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.209 -7.414 -5.665 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.152 -8.128 -8.418 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.658 -6.509 -7.976 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.166 -9.454 -5.798 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.538 -9.831 -5.447 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.891 -10.078 -7.087 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.766 -6.755 -7.772 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.033 -6.457 -6.179 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.547 -8.100 -6.627 1.00 0.00 H new ATOM 214 N CYS A 18 -3.706 -7.910 -4.947 1.00 0.00 N ATOM 215 CA CYS A 18 -4.587 -8.352 -3.872 1.00 0.00 C ATOM 216 C CYS A 18 -5.856 -7.505 -3.825 1.00 0.00 C ATOM 217 O CYS A 18 -6.957 -8.025 -3.653 1.00 0.00 O ATOM 218 CB CYS A 18 -3.862 -8.279 -2.527 1.00 0.00 C ATOM 219 SG CYS A 18 -3.147 -6.645 -2.155 1.00 0.00 S ATOM 0 H CYS A 18 -3.168 -7.070 -4.732 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.869 -9.386 -4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.561 -8.547 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.066 -9.023 -2.515 1.00 0.00 H new ATOM 224 N GLY A 19 -5.691 -6.194 -3.981 1.00 0.00 N ATOM 225 CA GLY A 19 -6.831 -5.296 -3.953 1.00 0.00 C ATOM 226 C GLY A 19 -6.697 -4.222 -2.892 1.00 0.00 C ATOM 227 O GLY A 19 -7.668 -3.878 -2.218 1.00 0.00 O ATOM 0 H GLY A 19 -4.790 -5.739 -4.126 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.943 -4.825 -4.930 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.739 -5.871 -3.770 1.00 0.00 H new ATOM 231 N LYS A 20 -5.488 -3.691 -2.739 1.00 0.00 N ATOM 232 CA LYS A 20 -5.229 -2.649 -1.752 1.00 0.00 C ATOM 233 C LYS A 20 -5.127 -1.281 -2.418 1.00 0.00 C ATOM 234 O LYS A 20 -5.141 -1.174 -3.644 1.00 0.00 O ATOM 235 CB LYS A 20 -3.938 -2.953 -0.988 1.00 0.00 C ATOM 236 CG LYS A 20 -4.150 -3.812 0.247 1.00 0.00 C ATOM 237 CD LYS A 20 -2.952 -3.754 1.179 1.00 0.00 C ATOM 238 CE LYS A 20 -3.316 -4.209 2.584 1.00 0.00 C ATOM 239 NZ LYS A 20 -3.687 -5.651 2.621 1.00 0.00 N ATOM 0 H LYS A 20 -4.672 -3.965 -3.286 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.064 -2.631 -1.052 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.241 -3.458 -1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.472 -2.014 -0.691 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.041 -3.475 0.777 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.329 -4.844 -0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.154 -4.384 0.787 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.566 -2.735 1.214 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.473 -4.034 3.252 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.148 -3.610 2.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.896 -5.931 3.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.528 -5.808 2.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.897 -6.222 2.259 1.00 0.00 H new ATOM 253 N SER A 21 -5.024 -0.237 -1.602 1.00 0.00 N ATOM 254 CA SER A 21 -4.922 1.125 -2.112 1.00 0.00 C ATOM 255 C SER A 21 -3.979 1.959 -1.251 1.00 0.00 C ATOM 256 O SER A 21 -3.932 1.803 -0.031 1.00 0.00 O ATOM 257 CB SER A 21 -6.304 1.780 -2.156 1.00 0.00 C ATOM 258 OG SER A 21 -6.953 1.688 -0.900 1.00 0.00 O ATOM 0 H SER A 21 -5.009 -0.308 -0.585 1.00 0.00 H new ATOM 0 HA SER A 21 -4.517 1.079 -3.123 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.204 2.827 -2.441 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.914 1.298 -2.920 1.00 0.00 H new ATOM 0 HG SER A 21 -7.833 2.115 -0.954 1.00 0.00 H new ATOM 264 N PHE A 22 -3.228 2.846 -1.895 1.00 0.00 N ATOM 265 CA PHE A 22 -2.284 3.705 -1.190 1.00 0.00 C ATOM 266 C PHE A 22 -2.339 5.132 -1.729 1.00 0.00 C ATOM 267 O PHE A 22 -2.721 5.360 -2.877 1.00 0.00 O ATOM 268 CB PHE A 22 -0.863 3.153 -1.321 1.00 0.00 C ATOM 269 CG PHE A 22 -0.749 1.700 -0.956 1.00 0.00 C ATOM 270 CD1 PHE A 22 -1.072 0.715 -1.875 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.318 1.321 0.305 1.00 0.00 C ATOM 272 CE1 PHE A 22 -0.967 -0.623 -1.543 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.211 -0.015 0.642 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.537 -0.988 -0.283 1.00 0.00 C ATOM 0 H PHE A 22 -3.255 2.989 -2.905 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.564 3.722 -0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.522 3.290 -2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.196 3.733 -0.683 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.410 0.995 -2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.063 2.078 1.032 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.221 -1.382 -2.268 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.127 -0.298 1.628 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.456 -2.033 -0.021 1.00 0.00 H new ATOM 284 N THR A 23 -1.955 6.090 -0.891 1.00 0.00 N ATOM 285 CA THR A 23 -1.962 7.494 -1.281 1.00 0.00 C ATOM 286 C THR A 23 -0.571 7.954 -1.703 1.00 0.00 C ATOM 287 O THR A 23 -0.409 9.035 -2.271 1.00 0.00 O ATOM 288 CB THR A 23 -2.462 8.393 -0.135 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.724 8.119 1.061 1.00 0.00 O ATOM 290 CG2 THR A 23 -3.946 8.173 0.117 1.00 0.00 C ATOM 0 H THR A 23 -1.635 5.919 0.062 1.00 0.00 H new ATOM 0 HA THR A 23 -2.644 7.584 -2.127 1.00 0.00 H new ATOM 0 HB THR A 23 -2.309 9.432 -0.425 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.047 8.696 1.784 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.277 8.819 0.931 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.508 8.411 -0.786 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.119 7.131 0.387 1.00 0.00 H new ATOM 298 N LYS A 24 0.431 7.128 -1.422 1.00 0.00 N ATOM 299 CA LYS A 24 1.809 7.449 -1.774 1.00 0.00 C ATOM 300 C LYS A 24 2.388 6.399 -2.717 1.00 0.00 C ATOM 301 O LYS A 24 2.298 5.199 -2.457 1.00 0.00 O ATOM 302 CB LYS A 24 2.669 7.547 -0.512 1.00 0.00 C ATOM 303 CG LYS A 24 2.527 8.870 0.220 1.00 0.00 C ATOM 304 CD LYS A 24 2.979 8.758 1.667 1.00 0.00 C ATOM 305 CE LYS A 24 1.947 8.038 2.520 1.00 0.00 C ATOM 306 NZ LYS A 24 2.292 8.089 3.968 1.00 0.00 N ATOM 0 H LYS A 24 0.314 6.231 -0.951 1.00 0.00 H new ATOM 0 HA LYS A 24 1.813 8.412 -2.285 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.400 6.736 0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.715 7.402 -0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.116 9.633 -0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.487 9.196 0.187 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.927 8.223 1.712 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.156 9.754 2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.967 8.490 2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.873 6.998 2.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.564 7.587 4.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.215 7.635 4.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.338 9.080 4.279 1.00 0.00 H new ATOM 320 N LYS A 25 2.985 6.858 -3.812 1.00 0.00 N ATOM 321 CA LYS A 25 3.582 5.959 -4.792 1.00 0.00 C ATOM 322 C LYS A 25 4.573 5.009 -4.127 1.00 0.00 C ATOM 323 O LYS A 25 4.556 3.804 -4.378 1.00 0.00 O ATOM 324 CB LYS A 25 4.286 6.763 -5.888 1.00 0.00 C ATOM 325 CG LYS A 25 4.472 5.991 -7.184 1.00 0.00 C ATOM 326 CD LYS A 25 5.148 6.841 -8.246 1.00 0.00 C ATOM 327 CE LYS A 25 5.079 6.181 -9.615 1.00 0.00 C ATOM 328 NZ LYS A 25 5.178 7.177 -10.717 1.00 0.00 N ATOM 0 H LYS A 25 3.068 7.848 -4.043 1.00 0.00 H new ATOM 0 HA LYS A 25 2.784 5.367 -5.239 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.710 7.666 -6.092 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.262 7.083 -5.522 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.070 5.099 -6.995 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.502 5.653 -7.550 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.671 7.820 -8.288 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.190 7.006 -7.973 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.886 5.454 -9.709 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.142 5.631 -9.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.127 6.687 -11.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.393 7.856 -10.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.083 7.685 -10.646 1.00 0.00 H new ATOM 342 N SER A 26 5.434 5.560 -3.278 1.00 0.00 N ATOM 343 CA SER A 26 6.434 4.761 -2.579 1.00 0.00 C ATOM 344 C SER A 26 5.778 3.611 -1.820 1.00 0.00 C ATOM 345 O SER A 26 6.230 2.469 -1.892 1.00 0.00 O ATOM 346 CB SER A 26 7.231 5.637 -1.610 1.00 0.00 C ATOM 347 OG SER A 26 8.351 4.939 -1.094 1.00 0.00 O ATOM 0 H SER A 26 5.460 6.556 -3.057 1.00 0.00 H new ATOM 0 HA SER A 26 7.113 4.342 -3.322 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.565 6.539 -2.122 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.588 5.955 -0.790 1.00 0.00 H new ATOM 0 HG SER A 26 8.844 5.521 -0.479 1.00 0.00 H new ATOM 353 N GLN A 27 4.709 3.923 -1.095 1.00 0.00 N ATOM 354 CA GLN A 27 3.990 2.917 -0.322 1.00 0.00 C ATOM 355 C GLN A 27 3.626 1.719 -1.193 1.00 0.00 C ATOM 356 O GLN A 27 3.883 0.571 -0.828 1.00 0.00 O ATOM 357 CB GLN A 27 2.725 3.521 0.290 1.00 0.00 C ATOM 358 CG GLN A 27 3.005 4.572 1.351 1.00 0.00 C ATOM 359 CD GLN A 27 3.703 4.001 2.570 1.00 0.00 C ATOM 360 OE1 GLN A 27 3.464 2.857 2.957 1.00 0.00 O ATOM 361 NE2 GLN A 27 4.573 4.796 3.182 1.00 0.00 N ATOM 0 H GLN A 27 4.322 4.864 -1.027 1.00 0.00 H new ATOM 0 HA GLN A 27 4.645 2.575 0.479 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.125 3.968 -0.503 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.127 2.723 0.730 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.621 5.361 0.921 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.066 5.032 1.658 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.741 5.737 2.827 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.074 4.465 4.007 1.00 0.00 H new ATOM 370 N LEU A 28 3.026 1.994 -2.346 1.00 0.00 N ATOM 371 CA LEU A 28 2.626 0.939 -3.271 1.00 0.00 C ATOM 372 C LEU A 28 3.814 0.053 -3.634 1.00 0.00 C ATOM 373 O LEU A 28 3.742 -1.172 -3.531 1.00 0.00 O ATOM 374 CB LEU A 28 2.022 1.546 -4.538 1.00 0.00 C ATOM 375 CG LEU A 28 1.538 0.552 -5.594 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.258 -0.131 -5.139 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.326 1.252 -6.929 1.00 0.00 C ATOM 0 H LEU A 28 2.806 2.938 -2.663 1.00 0.00 H new ATOM 0 HA LEU A 28 1.875 0.323 -2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.181 2.177 -4.249 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.767 2.197 -4.995 1.00 0.00 H new ATOM 0 HG LEU A 28 2.305 -0.211 -5.724 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.071 -0.835 -5.904 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.443 -0.667 -4.208 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.517 0.618 -4.978 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.982 0.529 -7.668 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.579 2.037 -6.814 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.266 1.692 -7.262 1.00 0.00 H new ATOM 389 N HIS A 29 4.906 0.681 -4.057 1.00 0.00 N ATOM 390 CA HIS A 29 6.111 -0.050 -4.432 1.00 0.00 C ATOM 391 C HIS A 29 6.566 -0.966 -3.300 1.00 0.00 C ATOM 392 O HIS A 29 6.924 -2.121 -3.528 1.00 0.00 O ATOM 393 CB HIS A 29 7.231 0.925 -4.797 1.00 0.00 C ATOM 394 CG HIS A 29 6.971 1.693 -6.056 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.492 2.947 -6.294 1.00 0.00 N ATOM 396 CD2 HIS A 29 6.240 1.377 -7.151 1.00 0.00 C ATOM 397 CE1 HIS A 29 7.092 3.370 -7.480 1.00 0.00 C ATOM 398 NE2 HIS A 29 6.331 2.435 -8.021 1.00 0.00 N ATOM 0 H HIS A 29 4.981 1.694 -4.149 1.00 0.00 H new ATOM 0 HA HIS A 29 5.877 -0.665 -5.301 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.372 1.627 -3.975 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.163 0.370 -4.906 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.688 0.463 -7.310 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.344 4.319 -7.931 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.884 2.490 -8.936 1.00 0.00 H new ATOM 406 N VAL A 30 6.549 -0.441 -2.078 1.00 0.00 N ATOM 407 CA VAL A 30 6.960 -1.211 -0.910 1.00 0.00 C ATOM 408 C VAL A 30 5.989 -2.354 -0.637 1.00 0.00 C ATOM 409 O VAL A 30 6.400 -3.471 -0.320 1.00 0.00 O ATOM 410 CB VAL A 30 7.055 -0.322 0.343 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.442 -1.151 1.559 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.047 0.809 0.120 1.00 0.00 C ATOM 0 H VAL A 30 6.255 0.514 -1.872 1.00 0.00 H new ATOM 0 HA VAL A 30 7.946 -1.620 -1.131 1.00 0.00 H new ATOM 0 HB VAL A 30 6.075 0.117 0.530 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.504 -0.505 2.435 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.690 -1.921 1.729 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.410 -1.621 1.386 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.101 1.427 1.016 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.031 0.393 -0.094 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.720 1.419 -0.722 1.00 0.00 H new ATOM 422 N HIS A 31 4.696 -2.068 -0.761 1.00 0.00 N ATOM 423 CA HIS A 31 3.665 -3.073 -0.528 1.00 0.00 C ATOM 424 C HIS A 31 3.899 -4.303 -1.400 1.00 0.00 C ATOM 425 O HIS A 31 3.881 -5.433 -0.912 1.00 0.00 O ATOM 426 CB HIS A 31 2.281 -2.489 -0.811 1.00 0.00 C ATOM 427 CG HIS A 31 1.219 -3.528 -0.997 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.707 -4.276 0.042 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.570 -3.942 -2.111 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.210 -5.105 -0.424 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.312 -4.922 -1.728 1.00 0.00 N ATOM 0 H HIS A 31 4.338 -1.149 -1.021 1.00 0.00 H new ATOM 0 HA HIS A 31 3.717 -3.375 0.518 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.997 -1.834 0.013 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.333 -1.870 -1.707 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.992 -4.201 1.019 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.719 -3.570 -3.114 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.779 -5.812 0.162 1.00 0.00 H new ATOM 439 N GLN A 32 4.116 -4.075 -2.691 1.00 0.00 N ATOM 440 CA GLN A 32 4.351 -5.166 -3.630 1.00 0.00 C ATOM 441 C GLN A 32 5.231 -6.243 -3.005 1.00 0.00 C ATOM 442 O GLN A 32 5.036 -7.434 -3.247 1.00 0.00 O ATOM 443 CB GLN A 32 5.005 -4.635 -4.907 1.00 0.00 C ATOM 444 CG GLN A 32 4.140 -3.642 -5.667 1.00 0.00 C ATOM 445 CD GLN A 32 4.590 -3.453 -7.102 1.00 0.00 C ATOM 446 OE1 GLN A 32 5.423 -4.207 -7.607 1.00 0.00 O ATOM 447 NE2 GLN A 32 4.041 -2.444 -7.767 1.00 0.00 N ATOM 0 H GLN A 32 4.134 -3.146 -3.111 1.00 0.00 H new ATOM 0 HA GLN A 32 3.388 -5.610 -3.880 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.950 -4.158 -4.649 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.240 -5.475 -5.561 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.106 -3.985 -5.657 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.162 -2.680 -5.154 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.355 -1.845 -7.309 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.305 -2.268 -8.736 1.00 0.00 H new ATOM 456 N GLN A 33 6.198 -5.816 -2.199 1.00 0.00 N ATOM 457 CA GLN A 33 7.108 -6.745 -1.539 1.00 0.00 C ATOM 458 C GLN A 33 6.337 -7.879 -0.871 1.00 0.00 C ATOM 459 O GLN A 33 6.686 -9.051 -1.019 1.00 0.00 O ATOM 460 CB GLN A 33 7.958 -6.010 -0.502 1.00 0.00 C ATOM 461 CG GLN A 33 8.839 -4.924 -1.098 1.00 0.00 C ATOM 462 CD GLN A 33 9.685 -4.220 -0.054 1.00 0.00 C ATOM 463 OE1 GLN A 33 9.812 -4.689 1.077 1.00 0.00 O ATOM 464 NE2 GLN A 33 10.268 -3.088 -0.429 1.00 0.00 N ATOM 0 H GLN A 33 6.371 -4.833 -1.987 1.00 0.00 H new ATOM 0 HA GLN A 33 7.764 -7.173 -2.297 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.301 -5.564 0.245 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.587 -6.732 0.018 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.491 -5.364 -1.852 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.212 -4.191 -1.607 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.135 -2.736 -1.377 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.849 -2.570 0.231 1.00 0.00 H new ATOM 473 N ILE A 34 5.289 -7.523 -0.136 1.00 0.00 N ATOM 474 CA ILE A 34 4.470 -8.511 0.554 1.00 0.00 C ATOM 475 C ILE A 34 4.174 -9.706 -0.346 1.00 0.00 C ATOM 476 O ILE A 34 4.070 -10.840 0.123 1.00 0.00 O ATOM 477 CB ILE A 34 3.139 -7.903 1.034 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.444 -8.850 2.014 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.235 -7.603 -0.153 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.548 -8.142 3.007 1.00 0.00 C ATOM 0 H ILE A 34 4.987 -6.558 -0.003 1.00 0.00 H new ATOM 0 HA ILE A 34 5.042 -8.844 1.420 1.00 0.00 H new ATOM 0 HB ILE A 34 3.350 -6.967 1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.851 -9.571 1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.200 -9.416 2.558 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.298 -7.174 0.202 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.730 -6.894 -0.817 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.029 -8.526 -0.695 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.089 -8.875 3.670 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.140 -7.441 3.596 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.769 -7.599 2.472 1.00 0.00 H new ATOM 492 N HIS A 35 4.043 -9.445 -1.643 1.00 0.00 N ATOM 493 CA HIS A 35 3.762 -10.499 -2.610 1.00 0.00 C ATOM 494 C HIS A 35 5.054 -11.154 -3.090 1.00 0.00 C ATOM 495 O HIS A 35 5.145 -12.379 -3.182 1.00 0.00 O ATOM 496 CB HIS A 35 2.990 -9.934 -3.803 1.00 0.00 C ATOM 497 CG HIS A 35 1.790 -9.128 -3.411 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.738 -9.647 -2.687 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.480 -7.831 -3.646 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.169 -8.705 -2.494 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.258 -7.593 -3.066 1.00 0.00 N ATOM 0 H HIS A 35 4.127 -8.513 -2.048 1.00 0.00 H new ATOM 0 HA HIS A 35 3.152 -11.256 -2.118 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.659 -9.310 -4.396 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.672 -10.757 -4.442 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.670 -10.608 -2.352 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.082 -7.117 -4.188 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.100 -8.824 -1.960 1.00 0.00 H new ATOM 509 N THR A 36 6.052 -10.331 -3.396 1.00 0.00 N ATOM 510 CA THR A 36 7.337 -10.829 -3.868 1.00 0.00 C ATOM 511 C THR A 36 8.467 -10.402 -2.939 1.00 0.00 C ATOM 512 O THR A 36 8.621 -9.220 -2.635 1.00 0.00 O ATOM 513 CB THR A 36 7.643 -10.332 -5.293 1.00 0.00 C ATOM 514 OG1 THR A 36 9.003 -10.627 -5.633 1.00 0.00 O ATOM 515 CG2 THR A 36 7.400 -8.835 -5.408 1.00 0.00 C ATOM 0 H THR A 36 5.994 -9.315 -3.325 1.00 0.00 H new ATOM 0 HA THR A 36 7.270 -11.917 -3.877 1.00 0.00 H new ATOM 0 HB THR A 36 6.976 -10.846 -5.985 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.189 -10.309 -6.541 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.623 -8.507 -6.423 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.357 -8.617 -5.177 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.045 -8.307 -4.706 1.00 0.00 H new ATOM 523 N GLY A 37 9.258 -11.373 -2.491 1.00 0.00 N ATOM 524 CA GLY A 37 10.366 -11.076 -1.601 1.00 0.00 C ATOM 525 C GLY A 37 11.308 -12.252 -1.436 1.00 0.00 C ATOM 526 O GLY A 37 11.669 -12.613 -0.317 1.00 0.00 O ATOM 0 H GLY A 37 9.151 -12.359 -2.728 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.921 -10.222 -1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.977 -10.787 -0.625 1.00 0.00 H new ATOM 530 N GLU A 38 11.707 -12.850 -2.555 1.00 0.00 N ATOM 531 CA GLU A 38 12.611 -13.993 -2.528 1.00 0.00 C ATOM 532 C GLU A 38 11.915 -15.224 -1.955 1.00 0.00 C ATOM 533 O GLU A 38 12.466 -15.924 -1.105 1.00 0.00 O ATOM 534 CB GLU A 38 13.857 -13.667 -1.702 1.00 0.00 C ATOM 535 CG GLU A 38 15.059 -14.530 -2.047 1.00 0.00 C ATOM 536 CD GLU A 38 15.526 -14.335 -3.476 1.00 0.00 C ATOM 537 OE1 GLU A 38 14.856 -14.853 -4.394 1.00 0.00 O ATOM 538 OE2 GLU A 38 16.560 -13.665 -3.677 1.00 0.00 O ATOM 0 H GLU A 38 11.418 -12.562 -3.490 1.00 0.00 H new ATOM 0 HA GLU A 38 12.911 -14.211 -3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.118 -12.619 -1.851 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.624 -13.790 -0.644 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.877 -14.296 -1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.805 -15.579 -1.891 1.00 0.00 H new ATOM 545 N LYS A 39 10.700 -15.482 -2.426 1.00 0.00 N ATOM 546 CA LYS A 39 9.927 -16.629 -1.963 1.00 0.00 C ATOM 547 C LYS A 39 9.847 -17.703 -3.042 1.00 0.00 C ATOM 548 O LYS A 39 8.856 -17.821 -3.763 1.00 0.00 O ATOM 549 CB LYS A 39 8.517 -16.190 -1.560 1.00 0.00 C ATOM 550 CG LYS A 39 7.605 -17.344 -1.182 1.00 0.00 C ATOM 551 CD LYS A 39 6.140 -16.971 -1.336 1.00 0.00 C ATOM 552 CE LYS A 39 5.653 -16.130 -0.166 1.00 0.00 C ATOM 553 NZ LYS A 39 5.915 -14.680 -0.378 1.00 0.00 N ATOM 0 H LYS A 39 10.229 -14.912 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 39 10.433 -17.049 -1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.587 -15.502 -0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.068 -15.638 -2.386 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.830 -18.207 -1.809 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.800 -17.640 -0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.000 -16.419 -2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.539 -17.877 -1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.584 -16.289 -0.025 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.148 -16.459 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.516 -14.320 0.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.399 -14.544 -1.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.013 -14.162 -0.384 1.00 0.00 H new ATOM 567 N PRO A 40 10.914 -18.508 -3.157 1.00 0.00 N ATOM 568 CA PRO A 40 10.987 -19.589 -4.144 1.00 0.00 C ATOM 569 C PRO A 40 10.034 -20.735 -3.822 1.00 0.00 C ATOM 570 O PRO A 40 9.589 -21.455 -4.716 1.00 0.00 O ATOM 571 CB PRO A 40 12.441 -20.059 -4.048 1.00 0.00 C ATOM 572 CG PRO A 40 12.867 -19.692 -2.669 1.00 0.00 C ATOM 573 CD PRO A 40 12.130 -18.426 -2.331 1.00 0.00 C ATOM 0 HA PRO A 40 10.698 -19.252 -5.139 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.522 -21.133 -4.215 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.065 -19.572 -4.798 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.625 -20.485 -1.962 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.945 -19.540 -2.621 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.891 -18.371 -1.269 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.720 -17.541 -2.571 1.00 0.00 H new ATOM 581 N SER A 41 9.725 -20.898 -2.540 1.00 0.00 N ATOM 582 CA SER A 41 8.827 -21.959 -2.099 1.00 0.00 C ATOM 583 C SER A 41 7.629 -22.081 -3.036 1.00 0.00 C ATOM 584 O SER A 41 7.196 -23.184 -3.368 1.00 0.00 O ATOM 585 CB SER A 41 8.346 -21.690 -0.672 1.00 0.00 C ATOM 586 OG SER A 41 9.344 -22.031 0.275 1.00 0.00 O ATOM 0 H SER A 41 10.083 -20.309 -1.788 1.00 0.00 H new ATOM 0 HA SER A 41 9.379 -22.899 -2.118 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.084 -20.637 -0.566 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.441 -22.265 -0.475 1.00 0.00 H new ATOM 0 HG SER A 41 9.013 -21.848 1.179 1.00 0.00 H new ATOM 592 N GLY A 42 7.098 -20.938 -3.460 1.00 0.00 N ATOM 593 CA GLY A 42 5.955 -20.938 -4.354 1.00 0.00 C ATOM 594 C GLY A 42 6.360 -21.023 -5.812 1.00 0.00 C ATOM 595 O GLY A 42 7.394 -20.496 -6.223 1.00 0.00 O ATOM 0 H GLY A 42 7.439 -20.012 -3.200 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.307 -21.780 -4.110 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.372 -20.031 -4.194 1.00 0.00 H new ATOM 599 N PRO A 43 5.534 -21.702 -6.621 1.00 0.00 N ATOM 600 CA PRO A 43 5.791 -21.872 -8.054 1.00 0.00 C ATOM 601 C PRO A 43 5.637 -20.568 -8.830 1.00 0.00 C ATOM 602 O PRO A 43 5.859 -20.524 -10.040 1.00 0.00 O ATOM 603 CB PRO A 43 4.726 -22.882 -8.489 1.00 0.00 C ATOM 604 CG PRO A 43 3.623 -22.718 -7.501 1.00 0.00 C ATOM 605 CD PRO A 43 4.284 -22.356 -6.200 1.00 0.00 C ATOM 0 HA PRO A 43 6.813 -22.199 -8.248 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.382 -22.682 -9.504 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.118 -23.899 -8.480 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.929 -21.939 -7.816 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.046 -23.638 -7.403 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.661 -21.687 -5.606 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.478 -23.238 -5.589 1.00 0.00 H new ATOM 613 N SER A 44 5.256 -19.507 -8.125 1.00 0.00 N ATOM 614 CA SER A 44 5.069 -18.202 -8.748 1.00 0.00 C ATOM 615 C SER A 44 3.795 -18.179 -9.588 1.00 0.00 C ATOM 616 O SER A 44 3.776 -17.635 -10.692 1.00 0.00 O ATOM 617 CB SER A 44 6.275 -17.853 -9.621 1.00 0.00 C ATOM 618 OG SER A 44 6.392 -16.451 -9.792 1.00 0.00 O ATOM 0 H SER A 44 5.071 -19.526 -7.122 1.00 0.00 H new ATOM 0 HA SER A 44 4.975 -17.459 -7.956 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.184 -18.244 -9.164 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.175 -18.334 -10.594 1.00 0.00 H new ATOM 0 HG SER A 44 7.171 -16.254 -10.352 1.00 0.00 H new ATOM 624 N SER A 45 2.732 -18.774 -9.056 1.00 0.00 N ATOM 625 CA SER A 45 1.455 -18.826 -9.757 1.00 0.00 C ATOM 626 C SER A 45 0.934 -17.420 -10.043 1.00 0.00 C ATOM 627 O SER A 45 0.404 -17.149 -11.119 1.00 0.00 O ATOM 628 CB SER A 45 0.428 -19.604 -8.932 1.00 0.00 C ATOM 629 OG SER A 45 0.006 -18.856 -7.805 1.00 0.00 O ATOM 0 H SER A 45 2.730 -19.227 -8.142 1.00 0.00 H new ATOM 0 HA SER A 45 1.611 -19.337 -10.707 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.433 -19.847 -9.554 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.861 -20.549 -8.604 1.00 0.00 H new ATOM 0 HG SER A 45 -0.651 -19.375 -7.296 1.00 0.00 H new ATOM 635 N GLY A 46 1.090 -16.529 -9.068 1.00 0.00 N ATOM 636 CA GLY A 46 0.632 -15.162 -9.233 1.00 0.00 C ATOM 637 C GLY A 46 -0.477 -14.802 -8.264 1.00 0.00 C ATOM 638 O GLY A 46 -1.640 -14.789 -8.663 1.00 0.00 O ATOM 0 H GLY A 46 1.525 -16.730 -8.168 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.471 -14.481 -9.090 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.278 -15.021 -10.254 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 -1.142 -6.132 -3.067 1.00 0.00 ZN