USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 313 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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= -0.0285 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -1.01 X(o=-1,f=-1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -42:sc= 0.0132 USER MOD Single : A 20 LYS NZ :NH3+ 145:sc= 0.158 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -121:sc= -0.148 (180deg=-2) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00521 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.724 USER MOD Single : A 30 MET CE :methyl 137:sc= -0.241 (180deg=-1.48) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -164:sc=-0.000503 (180deg=-0.131) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.173 -28.387 -4.845 1.00 0.00 N ATOM 2 CA GLY A 1 0.313 -27.938 -3.472 1.00 0.00 C ATOM 3 C GLY A 1 -0.284 -26.562 -3.248 1.00 0.00 C ATOM 4 O GLY A 1 0.390 -25.549 -3.433 1.00 0.00 O ATOM 0 H1 GLY A 1 0.596 -29.332 -4.946 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.836 -28.431 -5.095 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.658 -27.721 -5.479 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.172 -28.653 -2.808 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.370 -27.920 -3.205 1.00 0.00 H new ATOM 8 N SER A 2 -1.552 -26.526 -2.851 1.00 0.00 N ATOM 9 CA SER A 2 -2.241 -25.264 -2.608 1.00 0.00 C ATOM 10 C SER A 2 -3.309 -25.428 -1.531 1.00 0.00 C ATOM 11 O SER A 2 -4.206 -26.263 -1.652 1.00 0.00 O ATOM 12 CB SER A 2 -2.878 -24.749 -3.900 1.00 0.00 C ATOM 13 OG SER A 2 -3.677 -23.605 -3.654 1.00 0.00 O ATOM 0 H SER A 2 -2.123 -27.356 -2.691 1.00 0.00 H new ATOM 0 HA SER A 2 -1.506 -24.538 -2.260 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.098 -24.504 -4.621 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.489 -25.534 -4.346 1.00 0.00 H new ATOM 0 HG SER A 2 -4.072 -23.294 -4.496 1.00 0.00 H new ATOM 19 N SER A 3 -3.206 -24.624 -0.477 1.00 0.00 N ATOM 20 CA SER A 3 -4.160 -24.682 0.624 1.00 0.00 C ATOM 21 C SER A 3 -5.570 -24.952 0.108 1.00 0.00 C ATOM 22 O SER A 3 -6.306 -25.759 0.674 1.00 0.00 O ATOM 23 CB SER A 3 -4.137 -23.372 1.415 1.00 0.00 C ATOM 24 OG SER A 3 -4.546 -22.282 0.608 1.00 0.00 O ATOM 0 H SER A 3 -2.472 -23.925 -0.363 1.00 0.00 H new ATOM 0 HA SER A 3 -3.869 -25.501 1.281 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.794 -23.455 2.280 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.132 -23.190 1.795 1.00 0.00 H new ATOM 0 HG SER A 3 -4.524 -21.457 1.137 1.00 0.00 H new ATOM 30 N GLY A 4 -5.939 -24.270 -0.972 1.00 0.00 N ATOM 31 CA GLY A 4 -7.259 -24.450 -1.548 1.00 0.00 C ATOM 32 C GLY A 4 -7.859 -23.148 -2.040 1.00 0.00 C ATOM 33 O GLY A 4 -8.666 -22.527 -1.348 1.00 0.00 O ATOM 0 H GLY A 4 -5.348 -23.596 -1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.197 -25.154 -2.378 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.920 -24.892 -0.803 1.00 0.00 H new ATOM 37 N SER A 5 -7.464 -22.732 -3.239 1.00 0.00 N ATOM 38 CA SER A 5 -7.964 -21.492 -3.822 1.00 0.00 C ATOM 39 C SER A 5 -8.836 -21.777 -5.040 1.00 0.00 C ATOM 40 O SER A 5 -8.375 -21.704 -6.179 1.00 0.00 O ATOM 41 CB SER A 5 -6.798 -20.583 -4.216 1.00 0.00 C ATOM 42 OG SER A 5 -7.262 -19.309 -4.630 1.00 0.00 O ATOM 0 H SER A 5 -6.799 -23.236 -3.826 1.00 0.00 H new ATOM 0 HA SER A 5 -8.573 -20.986 -3.072 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.120 -20.469 -3.370 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.228 -21.046 -5.022 1.00 0.00 H new ATOM 0 HG SER A 5 -6.498 -18.746 -4.875 1.00 0.00 H new ATOM 48 N SER A 6 -10.101 -22.103 -4.791 1.00 0.00 N ATOM 49 CA SER A 6 -11.039 -22.403 -5.867 1.00 0.00 C ATOM 50 C SER A 6 -11.838 -21.162 -6.252 1.00 0.00 C ATOM 51 O SER A 6 -11.770 -20.694 -7.388 1.00 0.00 O ATOM 52 CB SER A 6 -11.989 -23.525 -5.444 1.00 0.00 C ATOM 53 OG SER A 6 -12.748 -23.992 -6.546 1.00 0.00 O ATOM 0 H SER A 6 -10.499 -22.166 -3.854 1.00 0.00 H new ATOM 0 HA SER A 6 -10.467 -22.729 -6.736 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.417 -24.349 -5.017 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.659 -23.164 -4.664 1.00 0.00 H new ATOM 0 HG SER A 6 -13.346 -24.710 -6.251 1.00 0.00 H new ATOM 59 N GLY A 7 -12.598 -20.634 -5.297 1.00 0.00 N ATOM 60 CA GLY A 7 -13.400 -19.453 -5.555 1.00 0.00 C ATOM 61 C GLY A 7 -12.901 -18.237 -4.800 1.00 0.00 C ATOM 62 O GLY A 7 -12.804 -18.255 -3.572 1.00 0.00 O ATOM 0 H GLY A 7 -12.672 -21.004 -4.349 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.395 -19.240 -6.624 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.434 -19.652 -5.275 1.00 0.00 H new ATOM 66 N THR A 8 -12.582 -17.176 -5.534 1.00 0.00 N ATOM 67 CA THR A 8 -12.088 -15.946 -4.927 1.00 0.00 C ATOM 68 C THR A 8 -13.052 -15.433 -3.863 1.00 0.00 C ATOM 69 O THR A 8 -14.168 -15.933 -3.729 1.00 0.00 O ATOM 70 CB THR A 8 -11.872 -14.846 -5.982 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.092 -14.600 -6.691 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.781 -15.244 -6.964 1.00 0.00 C ATOM 0 H THR A 8 -12.657 -17.144 -6.551 1.00 0.00 H new ATOM 0 HA THR A 8 -11.131 -16.185 -4.462 1.00 0.00 H new ATOM 0 HB THR A 8 -11.562 -13.937 -5.467 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.946 -13.898 -7.359 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.647 -14.451 -7.700 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.847 -15.401 -6.425 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.067 -16.165 -7.472 1.00 0.00 H new ATOM 80 N GLY A 9 -12.613 -14.430 -3.109 1.00 0.00 N ATOM 81 CA GLY A 9 -13.450 -13.864 -2.067 1.00 0.00 C ATOM 82 C GLY A 9 -12.914 -12.547 -1.542 1.00 0.00 C ATOM 83 O GLY A 9 -13.376 -11.479 -1.941 1.00 0.00 O ATOM 0 H GLY A 9 -11.693 -13.999 -3.201 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.457 -13.713 -2.456 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.530 -14.574 -1.244 1.00 0.00 H new ATOM 87 N GLU A 10 -11.936 -12.624 -0.645 1.00 0.00 N ATOM 88 CA GLU A 10 -11.338 -11.427 -0.064 1.00 0.00 C ATOM 89 C GLU A 10 -10.164 -10.941 -0.909 1.00 0.00 C ATOM 90 O GLU A 10 -9.111 -11.576 -0.952 1.00 0.00 O ATOM 91 CB GLU A 10 -10.870 -11.707 1.366 1.00 0.00 C ATOM 92 CG GLU A 10 -12.009 -11.931 2.346 1.00 0.00 C ATOM 93 CD GLU A 10 -12.737 -13.239 2.105 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.061 -14.285 2.009 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.982 -13.218 2.012 1.00 0.00 O ATOM 0 H GLU A 10 -11.541 -13.501 -0.305 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.097 -10.645 -0.044 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.226 -12.587 1.363 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.264 -10.870 1.712 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.616 -11.920 3.363 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.717 -11.106 2.269 1.00 0.00 H new ATOM 102 N ARG A 11 -10.355 -9.809 -1.579 1.00 0.00 N ATOM 103 CA ARG A 11 -9.313 -9.237 -2.424 1.00 0.00 C ATOM 104 C ARG A 11 -8.458 -8.248 -1.639 1.00 0.00 C ATOM 105 O ARG A 11 -8.783 -7.064 -1.550 1.00 0.00 O ATOM 106 CB ARG A 11 -9.935 -8.540 -3.636 1.00 0.00 C ATOM 107 CG ARG A 11 -10.367 -9.498 -4.734 1.00 0.00 C ATOM 108 CD ARG A 11 -11.287 -8.817 -5.736 1.00 0.00 C ATOM 109 NE ARG A 11 -12.525 -8.354 -5.117 1.00 0.00 N ATOM 110 CZ ARG A 11 -13.656 -8.163 -5.787 1.00 0.00 C ATOM 111 NH1 ARG A 11 -13.704 -8.395 -7.091 1.00 0.00 N ATOM 112 NH2 ARG A 11 -14.741 -7.739 -5.152 1.00 0.00 N ATOM 0 H ARG A 11 -11.221 -9.270 -1.553 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.673 -10.050 -2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.800 -7.963 -3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.215 -7.831 -4.046 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.487 -9.883 -5.249 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.878 -10.354 -4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.769 -7.971 -6.187 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.523 -9.512 -6.542 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.522 -8.167 -4.114 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.871 -8.721 -7.582 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.573 -8.248 -7.604 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.707 -7.559 -4.149 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.609 -7.593 -5.667 1.00 0.00 H new ATOM 126 N HIS A 12 -7.363 -8.742 -1.069 1.00 0.00 N ATOM 127 CA HIS A 12 -6.460 -7.902 -0.291 1.00 0.00 C ATOM 128 C HIS A 12 -5.201 -7.574 -1.087 1.00 0.00 C ATOM 129 O HIS A 12 -4.379 -8.450 -1.358 1.00 0.00 O ATOM 130 CB HIS A 12 -6.083 -8.597 1.018 1.00 0.00 C ATOM 131 CG HIS A 12 -5.240 -9.820 0.825 1.00 0.00 C ATOM 132 ND1 HIS A 12 -5.764 -11.049 0.484 1.00 0.00 N ATOM 133 CD2 HIS A 12 -3.902 -9.998 0.925 1.00 0.00 C ATOM 134 CE1 HIS A 12 -4.785 -11.931 0.385 1.00 0.00 C ATOM 135 NE2 HIS A 12 -3.645 -11.318 0.648 1.00 0.00 N ATOM 0 H HIS A 12 -7.080 -9.720 -1.132 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.977 -6.970 -0.063 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.546 -7.892 1.653 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.994 -8.874 1.549 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.172 -9.242 1.176 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.898 -12.975 0.132 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.723 -11.754 0.646 1.00 0.00 H new ATOM 143 N TYR A 13 -5.056 -6.307 -1.460 1.00 0.00 N ATOM 144 CA TYR A 13 -3.899 -5.864 -2.229 1.00 0.00 C ATOM 145 C TYR A 13 -2.716 -5.570 -1.311 1.00 0.00 C ATOM 146 O TYR A 13 -2.810 -4.742 -0.406 1.00 0.00 O ATOM 147 CB TYR A 13 -4.248 -4.618 -3.044 1.00 0.00 C ATOM 148 CG TYR A 13 -5.296 -4.864 -4.106 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.594 -5.216 -3.761 1.00 0.00 C ATOM 150 CD2 TYR A 13 -4.986 -4.742 -5.456 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.554 -5.443 -4.729 1.00 0.00 C ATOM 152 CE2 TYR A 13 -5.940 -4.965 -6.430 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.222 -5.315 -6.061 1.00 0.00 C ATOM 154 OH TYR A 13 -8.176 -5.538 -7.028 1.00 0.00 O ATOM 0 H TYR A 13 -5.725 -5.569 -1.242 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.618 -6.668 -2.910 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.603 -3.840 -2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.343 -4.239 -3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.858 -5.314 -2.718 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.983 -4.468 -5.748 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.558 -5.719 -4.444 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.683 -4.866 -7.474 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.780 -5.405 -7.915 1.00 0.00 H new ATOM 164 N GLU A 14 -1.602 -6.255 -1.554 1.00 0.00 N ATOM 165 CA GLU A 14 -0.400 -6.067 -0.750 1.00 0.00 C ATOM 166 C GLU A 14 0.519 -5.025 -1.380 1.00 0.00 C ATOM 167 O GLU A 14 0.413 -4.726 -2.570 1.00 0.00 O ATOM 168 CB GLU A 14 0.346 -7.393 -0.591 1.00 0.00 C ATOM 169 CG GLU A 14 1.117 -7.506 0.713 1.00 0.00 C ATOM 170 CD GLU A 14 1.265 -8.940 1.182 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.582 -9.809 0.343 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.064 -9.194 2.388 1.00 0.00 O ATOM 0 H GLU A 14 -1.507 -6.944 -2.300 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.704 -5.709 0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.370 -8.212 -0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.039 -7.513 -1.424 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.106 -7.066 0.585 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.608 -6.927 1.483 1.00 0.00 H new ATOM 179 N CYS A 15 1.422 -4.477 -0.574 1.00 0.00 N ATOM 180 CA CYS A 15 2.360 -3.468 -1.051 1.00 0.00 C ATOM 181 C CYS A 15 3.723 -4.088 -1.345 1.00 0.00 C ATOM 182 O CYS A 15 4.418 -4.544 -0.436 1.00 0.00 O ATOM 183 CB CYS A 15 2.509 -2.350 -0.017 1.00 0.00 C ATOM 184 SG CYS A 15 3.728 -1.075 -0.470 1.00 0.00 S ATOM 0 H CYS A 15 1.524 -4.715 0.413 1.00 0.00 H new ATOM 0 HA CYS A 15 1.964 -3.048 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.539 -1.874 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.797 -2.789 0.938 1.00 0.00 H new ATOM 189 N SER A 16 4.099 -4.101 -2.619 1.00 0.00 N ATOM 190 CA SER A 16 5.377 -4.668 -3.034 1.00 0.00 C ATOM 191 C SER A 16 6.538 -3.936 -2.368 1.00 0.00 C ATOM 192 O SER A 16 7.661 -4.437 -2.329 1.00 0.00 O ATOM 193 CB SER A 16 5.520 -4.598 -4.556 1.00 0.00 C ATOM 194 OG SER A 16 6.627 -5.365 -4.999 1.00 0.00 O ATOM 0 H SER A 16 3.537 -3.725 -3.383 1.00 0.00 H new ATOM 0 HA SER A 16 5.402 -5.712 -2.722 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.608 -4.964 -5.028 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.645 -3.560 -4.866 1.00 0.00 H new ATOM 0 HG SER A 16 7.385 -5.226 -4.393 1.00 0.00 H new ATOM 200 N GLU A 17 6.257 -2.746 -1.847 1.00 0.00 N ATOM 201 CA GLU A 17 7.278 -1.943 -1.183 1.00 0.00 C ATOM 202 C GLU A 17 7.622 -2.523 0.186 1.00 0.00 C ATOM 203 O GLU A 17 8.790 -2.751 0.501 1.00 0.00 O ATOM 204 CB GLU A 17 6.803 -0.497 -1.031 1.00 0.00 C ATOM 205 CG GLU A 17 7.933 0.519 -1.035 1.00 0.00 C ATOM 206 CD GLU A 17 8.882 0.333 -2.203 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.395 0.111 -3.332 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.109 0.408 -1.989 1.00 0.00 O ATOM 0 H GLU A 17 5.332 -2.317 -1.872 1.00 0.00 H new ATOM 0 HA GLU A 17 8.175 -1.960 -1.802 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.113 -0.263 -1.842 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.245 -0.403 -0.100 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.513 1.524 -1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.491 0.439 -0.102 1.00 0.00 H new ATOM 215 N CYS A 18 6.596 -2.760 0.996 1.00 0.00 N ATOM 216 CA CYS A 18 6.787 -3.312 2.332 1.00 0.00 C ATOM 217 C CYS A 18 6.079 -4.657 2.470 1.00 0.00 C ATOM 218 O CYS A 18 6.656 -5.626 2.963 1.00 0.00 O ATOM 219 CB CYS A 18 6.264 -2.337 3.389 1.00 0.00 C ATOM 220 SG CYS A 18 4.519 -1.865 3.167 1.00 0.00 S ATOM 0 H CYS A 18 5.623 -2.578 0.750 1.00 0.00 H new ATOM 0 HA CYS A 18 7.855 -3.465 2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.385 -2.787 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.878 -1.436 3.372 1.00 0.00 H new ATOM 225 N GLY A 19 4.825 -4.708 2.032 1.00 0.00 N ATOM 226 CA GLY A 19 4.060 -5.938 2.115 1.00 0.00 C ATOM 227 C GLY A 19 2.748 -5.756 2.854 1.00 0.00 C ATOM 228 O GLY A 19 2.097 -6.731 3.229 1.00 0.00 O ATOM 0 H GLY A 19 4.325 -3.919 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.859 -6.306 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.655 -6.699 2.620 1.00 0.00 H new ATOM 232 N LYS A 20 2.360 -4.503 3.066 1.00 0.00 N ATOM 233 CA LYS A 20 1.118 -4.194 3.765 1.00 0.00 C ATOM 234 C LYS A 20 -0.092 -4.598 2.929 1.00 0.00 C ATOM 235 O LYS A 20 -0.222 -4.194 1.774 1.00 0.00 O ATOM 236 CB LYS A 20 1.051 -2.701 4.092 1.00 0.00 C ATOM 237 CG LYS A 20 0.158 -2.378 5.278 1.00 0.00 C ATOM 238 CD LYS A 20 0.625 -1.126 6.002 1.00 0.00 C ATOM 239 CE LYS A 20 -0.105 -0.942 7.324 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.349 -0.138 7.163 1.00 0.00 N ATOM 0 H LYS A 20 2.888 -3.684 2.764 1.00 0.00 H new ATOM 0 HA LYS A 20 1.101 -4.764 4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.058 -2.337 4.296 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.688 -2.162 3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.868 -2.240 4.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.153 -3.220 5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.698 -1.188 6.183 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.458 -0.255 5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.355 -1.918 7.740 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.555 -0.450 8.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.077 -0.491 7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.147 0.860 7.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.692 -0.221 6.185 1.00 0.00 H new ATOM 254 N ALA A 21 -0.975 -5.395 3.521 1.00 0.00 N ATOM 255 CA ALA A 21 -2.176 -5.850 2.831 1.00 0.00 C ATOM 256 C ALA A 21 -3.350 -4.914 3.099 1.00 0.00 C ATOM 257 O ALA A 21 -3.633 -4.570 4.247 1.00 0.00 O ATOM 258 CB ALA A 21 -2.522 -7.269 3.255 1.00 0.00 C ATOM 0 H ALA A 21 -0.881 -5.739 4.477 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.976 -5.842 1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.421 -7.596 2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.695 -7.935 3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.698 -7.295 4.330 1.00 0.00 H new ATOM 264 N PHE A 22 -4.031 -4.506 2.034 1.00 0.00 N ATOM 265 CA PHE A 22 -5.174 -3.609 2.154 1.00 0.00 C ATOM 266 C PHE A 22 -6.411 -4.212 1.495 1.00 0.00 C ATOM 267 O PHE A 22 -6.306 -4.978 0.538 1.00 0.00 O ATOM 268 CB PHE A 22 -4.855 -2.253 1.521 1.00 0.00 C ATOM 269 CG PHE A 22 -3.695 -1.549 2.164 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.877 -0.785 3.305 1.00 0.00 C ATOM 271 CD2 PHE A 22 -2.421 -1.651 1.628 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.812 -0.136 3.900 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.352 -1.005 2.219 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.548 -0.245 3.355 1.00 0.00 C ATOM 0 H PHE A 22 -3.811 -4.783 1.077 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.382 -3.467 3.215 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.641 -2.397 0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.737 -1.615 1.584 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.864 -0.695 3.735 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.262 -2.242 0.738 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.968 0.456 4.790 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.364 -1.094 1.793 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.714 0.263 3.816 1.00 0.00 H new ATOM 284 N ALA A 23 -7.582 -3.861 2.016 1.00 0.00 N ATOM 285 CA ALA A 23 -8.840 -4.366 1.478 1.00 0.00 C ATOM 286 C ALA A 23 -9.185 -3.684 0.158 1.00 0.00 C ATOM 287 O ALA A 23 -9.533 -4.346 -0.820 1.00 0.00 O ATOM 288 CB ALA A 23 -9.962 -4.168 2.486 1.00 0.00 C ATOM 0 H ALA A 23 -7.686 -3.229 2.810 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.723 -5.433 1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.895 -4.549 2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.726 -4.707 3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.070 -3.106 2.706 1.00 0.00 H new ATOM 294 N ARG A 24 -9.087 -2.359 0.138 1.00 0.00 N ATOM 295 CA ARG A 24 -9.391 -1.589 -1.062 1.00 0.00 C ATOM 296 C ARG A 24 -8.113 -1.222 -1.811 1.00 0.00 C ATOM 297 O ARG A 24 -7.083 -0.938 -1.200 1.00 0.00 O ATOM 298 CB ARG A 24 -10.164 -0.320 -0.696 1.00 0.00 C ATOM 299 CG ARG A 24 -11.371 -0.576 0.190 1.00 0.00 C ATOM 300 CD ARG A 24 -11.659 0.612 1.096 1.00 0.00 C ATOM 301 NE ARG A 24 -13.023 0.586 1.616 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.403 1.227 2.716 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.526 1.941 3.407 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.663 1.155 3.125 1.00 0.00 N ATOM 0 H ARG A 24 -8.800 -1.796 0.939 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.008 -2.207 -1.714 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.491 0.371 -0.188 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.494 0.171 -1.612 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.243 -0.781 -0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.196 -1.464 0.797 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.954 0.613 1.927 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.500 1.537 0.542 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.723 0.046 1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.557 1.999 3.095 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.820 2.432 4.251 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.341 0.607 2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.954 1.647 3.970 1.00 0.00 H new ATOM 318 N LYS A 25 -8.188 -1.229 -3.137 1.00 0.00 N ATOM 319 CA LYS A 25 -7.039 -0.897 -3.971 1.00 0.00 C ATOM 320 C LYS A 25 -6.608 0.550 -3.751 1.00 0.00 C ATOM 321 O LYS A 25 -5.446 0.823 -3.450 1.00 0.00 O ATOM 322 CB LYS A 25 -7.372 -1.123 -5.447 1.00 0.00 C ATOM 323 CG LYS A 25 -6.313 -0.591 -6.398 1.00 0.00 C ATOM 324 CD LYS A 25 -5.228 -1.623 -6.657 1.00 0.00 C ATOM 325 CE LYS A 25 -4.106 -1.521 -5.635 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.050 -0.564 -6.064 1.00 0.00 N ATOM 0 H LYS A 25 -9.034 -1.461 -3.658 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.214 -1.551 -3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.502 -2.191 -5.622 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.325 -0.645 -5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.779 -0.307 -7.341 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.866 0.311 -5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.661 -2.623 -6.625 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.823 -1.483 -7.659 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.516 -1.203 -4.676 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.664 -2.505 -5.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.138 -1.059 -6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.295 -0.171 -6.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.978 0.208 -5.371 1.00 0.00 H new ATOM 340 N SER A 26 -7.552 1.473 -3.903 1.00 0.00 N ATOM 341 CA SER A 26 -7.269 2.892 -3.724 1.00 0.00 C ATOM 342 C SER A 26 -6.570 3.143 -2.391 1.00 0.00 C ATOM 343 O SER A 26 -5.618 3.920 -2.311 1.00 0.00 O ATOM 344 CB SER A 26 -8.564 3.705 -3.794 1.00 0.00 C ATOM 345 OG SER A 26 -9.459 3.329 -2.762 1.00 0.00 O ATOM 0 H SER A 26 -8.519 1.264 -4.150 1.00 0.00 H new ATOM 0 HA SER A 26 -6.605 3.209 -4.528 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.335 4.767 -3.712 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.039 3.556 -4.764 1.00 0.00 H new ATOM 0 HG SER A 26 -10.277 3.864 -2.828 1.00 0.00 H new ATOM 351 N THR A 27 -7.050 2.478 -1.344 1.00 0.00 N ATOM 352 CA THR A 27 -6.473 2.628 -0.014 1.00 0.00 C ATOM 353 C THR A 27 -4.966 2.406 -0.040 1.00 0.00 C ATOM 354 O THR A 27 -4.202 3.189 0.528 1.00 0.00 O ATOM 355 CB THR A 27 -7.108 1.645 0.988 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.501 1.938 1.145 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.413 1.724 2.338 1.00 0.00 C ATOM 0 H THR A 27 -7.837 1.831 -1.392 1.00 0.00 H new ATOM 0 HA THR A 27 -6.681 3.648 0.307 1.00 0.00 H new ATOM 0 HB THR A 27 -6.991 0.635 0.596 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.898 1.308 1.782 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.879 1.021 3.029 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.359 1.472 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.502 2.735 2.735 1.00 0.00 H new ATOM 365 N LEU A 28 -4.541 1.335 -0.702 1.00 0.00 N ATOM 366 CA LEU A 28 -3.123 1.010 -0.803 1.00 0.00 C ATOM 367 C LEU A 28 -2.332 2.192 -1.356 1.00 0.00 C ATOM 368 O LEU A 28 -1.304 2.579 -0.797 1.00 0.00 O ATOM 369 CB LEU A 28 -2.923 -0.215 -1.697 1.00 0.00 C ATOM 370 CG LEU A 28 -1.500 -0.448 -2.207 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.522 -0.523 -1.046 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.435 -1.717 -3.045 1.00 0.00 C ATOM 0 H LEU A 28 -5.159 0.677 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.754 0.786 0.198 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.239 -1.099 -1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.586 -0.124 -2.558 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.218 0.395 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.485 -0.689 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.548 0.413 -0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.801 -1.346 -0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.415 -1.867 -3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.737 -2.570 -2.437 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.106 -1.624 -3.899 1.00 0.00 H new ATOM 384 N ILE A 29 -2.818 2.761 -2.453 1.00 0.00 N ATOM 385 CA ILE A 29 -2.157 3.901 -3.078 1.00 0.00 C ATOM 386 C ILE A 29 -1.794 4.961 -2.044 1.00 0.00 C ATOM 387 O ILE A 29 -0.655 5.424 -1.990 1.00 0.00 O ATOM 388 CB ILE A 29 -3.045 4.540 -4.162 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.070 3.662 -5.415 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.546 5.938 -4.499 1.00 0.00 C ATOM 391 CD1 ILE A 29 -4.187 2.642 -5.415 1.00 0.00 C ATOM 0 H ILE A 29 -3.666 2.452 -2.928 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.246 3.523 -3.542 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.062 4.620 -3.777 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.171 4.299 -6.294 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.115 3.144 -5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.184 6.377 -5.267 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.575 6.560 -3.604 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.522 5.880 -4.868 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.144 2.055 -6.333 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.076 1.981 -4.556 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.147 3.154 -5.357 1.00 0.00 H new ATOM 403 N MET A 30 -2.769 5.338 -1.224 1.00 0.00 N ATOM 404 CA MET A 30 -2.550 6.342 -0.189 1.00 0.00 C ATOM 405 C MET A 30 -1.404 5.934 0.731 1.00 0.00 C ATOM 406 O MET A 30 -0.559 6.755 1.088 1.00 0.00 O ATOM 407 CB MET A 30 -3.827 6.548 0.629 1.00 0.00 C ATOM 408 CG MET A 30 -5.082 6.656 -0.221 1.00 0.00 C ATOM 409 SD MET A 30 -4.904 7.831 -1.577 1.00 0.00 S ATOM 410 CE MET A 30 -5.843 7.009 -2.862 1.00 0.00 C ATOM 0 H MET A 30 -3.717 4.964 -1.256 1.00 0.00 H new ATOM 0 HA MET A 30 -2.284 7.279 -0.678 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.940 5.717 1.326 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.724 7.454 1.227 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.327 5.674 -0.626 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.918 6.959 0.409 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.462 7.739 -3.383 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.159 6.542 -3.570 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.480 6.246 -2.415 1.00 0.00 H new ATOM 420 N HIS A 31 -1.381 4.660 1.111 1.00 0.00 N ATOM 421 CA HIS A 31 -0.337 4.144 1.989 1.00 0.00 C ATOM 422 C HIS A 31 1.037 4.278 1.338 1.00 0.00 C ATOM 423 O HIS A 31 1.951 4.866 1.914 1.00 0.00 O ATOM 424 CB HIS A 31 -0.610 2.679 2.334 1.00 0.00 C ATOM 425 CG HIS A 31 0.632 1.886 2.602 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.122 1.660 3.871 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.484 1.262 1.755 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.222 0.933 3.794 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.463 0.678 2.521 1.00 0.00 N ATOM 0 H HIS A 31 -2.073 3.967 0.825 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.344 4.733 2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.256 2.635 3.211 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.156 2.216 1.512 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.700 2.001 4.735 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.408 1.229 0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.822 0.603 4.629 1.00 0.00 H new ATOM 437 N GLN A 32 1.172 3.728 0.136 1.00 0.00 N ATOM 438 CA GLN A 32 2.435 3.786 -0.592 1.00 0.00 C ATOM 439 C GLN A 32 3.124 5.130 -0.381 1.00 0.00 C ATOM 440 O GLN A 32 4.350 5.227 -0.440 1.00 0.00 O ATOM 441 CB GLN A 32 2.199 3.550 -2.085 1.00 0.00 C ATOM 442 CG GLN A 32 1.815 2.117 -2.420 1.00 0.00 C ATOM 443 CD GLN A 32 1.734 1.870 -3.914 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.763 2.807 -4.712 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.631 0.603 -4.299 1.00 0.00 N ATOM 0 H GLN A 32 0.424 3.238 -0.354 1.00 0.00 H new ATOM 0 HA GLN A 32 3.084 3.001 -0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.411 4.219 -2.430 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.103 3.813 -2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.546 1.437 -1.982 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.852 1.887 -1.964 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.611 -0.142 -3.602 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.572 0.375 -5.291 1.00 0.00 H new ATOM 454 N ARG A 33 2.327 6.166 -0.135 1.00 0.00 N ATOM 455 CA ARG A 33 2.861 7.505 0.083 1.00 0.00 C ATOM 456 C ARG A 33 3.968 7.485 1.133 1.00 0.00 C ATOM 457 O ARG A 33 5.035 8.068 0.935 1.00 0.00 O ATOM 458 CB ARG A 33 1.746 8.456 0.522 1.00 0.00 C ATOM 459 CG ARG A 33 0.703 8.710 -0.555 1.00 0.00 C ATOM 460 CD ARG A 33 -0.485 9.484 -0.008 1.00 0.00 C ATOM 461 NE ARG A 33 -0.082 10.752 0.594 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.896 11.794 0.727 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.150 11.718 0.304 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.455 12.914 1.286 1.00 0.00 N ATOM 0 H ARG A 33 1.310 6.103 -0.082 1.00 0.00 H new ATOM 0 HA ARG A 33 3.282 7.858 -0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.254 8.043 1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.187 9.407 0.820 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.154 9.267 -1.376 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.362 7.759 -0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.195 9.674 -0.813 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.001 8.877 0.736 1.00 0.00 H new ATOM 0 HE ARG A 33 0.877 10.843 0.931 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.492 10.858 -0.125 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.773 12.519 0.407 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.509 12.975 1.614 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.080 13.714 1.388 1.00 0.00 H new ATOM 478 N ILE A 34 3.707 6.811 2.248 1.00 0.00 N ATOM 479 CA ILE A 34 4.682 6.715 3.327 1.00 0.00 C ATOM 480 C ILE A 34 6.081 6.447 2.783 1.00 0.00 C ATOM 481 O ILE A 34 7.074 6.926 3.331 1.00 0.00 O ATOM 482 CB ILE A 34 4.310 5.601 4.324 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.524 4.226 3.689 1.00 0.00 C ATOM 484 CG2 ILE A 34 2.868 5.760 4.782 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.291 3.076 4.644 1.00 0.00 C ATOM 0 H ILE A 34 2.829 6.324 2.428 1.00 0.00 H new ATOM 0 HA ILE A 34 4.674 7.674 3.845 1.00 0.00 H new ATOM 0 HB ILE A 34 4.959 5.683 5.196 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.854 4.121 2.836 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.542 4.167 3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.620 4.966 5.486 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.745 6.728 5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.204 5.701 3.920 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.461 2.132 4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.979 3.157 5.485 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.265 3.109 5.010 1.00 0.00 H new ATOM 497 N HIS A 35 6.152 5.681 1.699 1.00 0.00 N ATOM 498 CA HIS A 35 7.430 5.352 1.078 1.00 0.00 C ATOM 499 C HIS A 35 7.974 6.541 0.292 1.00 0.00 C ATOM 500 O HIS A 35 9.067 7.036 0.571 1.00 0.00 O ATOM 501 CB HIS A 35 7.276 4.143 0.154 1.00 0.00 C ATOM 502 CG HIS A 35 6.881 2.889 0.870 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.649 2.314 1.861 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.790 2.099 0.737 1.00 0.00 C ATOM 505 CE1 HIS A 35 7.049 1.224 2.304 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.918 1.071 1.638 1.00 0.00 N ATOM 0 H HIS A 35 5.340 5.277 1.233 1.00 0.00 H new ATOM 0 HA HIS A 35 8.138 5.107 1.870 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.527 4.369 -0.605 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.218 3.972 -0.368 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.541 2.674 2.199 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.971 2.249 0.050 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.420 0.569 3.079 1.00 0.00 H new ATOM 514 N THR A 36 7.206 6.995 -0.693 1.00 0.00 N ATOM 515 CA THR A 36 7.611 8.125 -1.521 1.00 0.00 C ATOM 516 C THR A 36 7.525 9.434 -0.744 1.00 0.00 C ATOM 517 O THR A 36 6.472 9.784 -0.214 1.00 0.00 O ATOM 518 CB THR A 36 6.742 8.234 -2.787 1.00 0.00 C ATOM 519 OG1 THR A 36 7.124 9.387 -3.545 1.00 0.00 O ATOM 520 CG2 THR A 36 5.267 8.324 -2.426 1.00 0.00 C ATOM 0 H THR A 36 6.299 6.597 -0.937 1.00 0.00 H new ATOM 0 HA THR A 36 8.646 7.947 -1.815 1.00 0.00 H new ATOM 0 HB THR A 36 6.898 7.337 -3.386 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.568 9.448 -4.350 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.673 8.400 -3.337 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.972 7.431 -1.875 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.097 9.205 -1.807 1.00 0.00 H new ATOM 528 N GLY A 37 8.641 10.155 -0.682 1.00 0.00 N ATOM 529 CA GLY A 37 8.669 11.418 0.031 1.00 0.00 C ATOM 530 C GLY A 37 9.517 12.461 -0.670 1.00 0.00 C ATOM 531 O GLY A 37 9.842 12.315 -1.848 1.00 0.00 O ATOM 0 H GLY A 37 9.526 9.886 -1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.651 11.794 0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.056 11.255 1.037 1.00 0.00 H new ATOM 535 N GLU A 38 9.875 13.516 0.055 1.00 0.00 N ATOM 536 CA GLU A 38 10.688 14.588 -0.506 1.00 0.00 C ATOM 537 C GLU A 38 12.106 14.547 0.057 1.00 0.00 C ATOM 538 O GLU A 38 12.437 15.280 0.989 1.00 0.00 O ATOM 539 CB GLU A 38 10.050 15.948 -0.215 1.00 0.00 C ATOM 540 CG GLU A 38 10.572 17.067 -1.101 1.00 0.00 C ATOM 541 CD GLU A 38 12.086 17.138 -1.120 1.00 0.00 C ATOM 542 OE1 GLU A 38 12.677 17.519 -0.088 1.00 0.00 O ATOM 543 OE2 GLU A 38 12.681 16.812 -2.169 1.00 0.00 O ATOM 0 H GLU A 38 9.615 13.651 1.032 1.00 0.00 H new ATOM 0 HA GLU A 38 10.740 14.443 -1.585 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.970 15.868 -0.343 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.229 16.208 0.828 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.206 16.921 -2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.172 18.019 -0.752 1.00 0.00 H new ATOM 550 N LYS A 39 12.939 13.685 -0.516 1.00 0.00 N ATOM 551 CA LYS A 39 14.321 13.547 -0.073 1.00 0.00 C ATOM 552 C LYS A 39 15.185 12.933 -1.170 1.00 0.00 C ATOM 553 O LYS A 39 14.836 11.917 -1.772 1.00 0.00 O ATOM 554 CB LYS A 39 14.391 12.685 1.189 1.00 0.00 C ATOM 555 CG LYS A 39 15.772 12.642 1.821 1.00 0.00 C ATOM 556 CD LYS A 39 15.973 13.788 2.798 1.00 0.00 C ATOM 557 CE LYS A 39 16.933 13.407 3.914 1.00 0.00 C ATOM 558 NZ LYS A 39 16.310 12.462 4.882 1.00 0.00 N ATOM 0 H LYS A 39 12.681 13.071 -1.289 1.00 0.00 H new ATOM 0 HA LYS A 39 14.704 14.542 0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.678 13.067 1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.082 11.669 0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.907 11.693 2.339 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.532 12.690 1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.359 14.658 2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.012 14.076 3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.826 12.952 3.486 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.254 14.306 4.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.875 12.436 5.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.345 12.779 5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.274 11.510 4.464 1.00 0.00 H new ATOM 572 N PRO A 40 16.340 13.561 -1.437 1.00 0.00 N ATOM 573 CA PRO A 40 17.278 13.091 -2.461 1.00 0.00 C ATOM 574 C PRO A 40 17.964 11.788 -2.065 1.00 0.00 C ATOM 575 O PRO A 40 19.039 11.798 -1.466 1.00 0.00 O ATOM 576 CB PRO A 40 18.300 14.227 -2.552 1.00 0.00 C ATOM 577 CG PRO A 40 18.245 14.895 -1.222 1.00 0.00 C ATOM 578 CD PRO A 40 16.820 14.776 -0.758 1.00 0.00 C ATOM 0 HA PRO A 40 16.777 12.873 -3.404 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.299 13.845 -2.762 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.050 14.921 -3.354 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.926 14.418 -0.517 1.00 0.00 H new ATOM 0 HG3 PRO A 40 18.545 15.940 -1.297 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.757 14.682 0.326 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.232 15.651 -1.037 1.00 0.00 H new ATOM 586 N SER A 41 17.335 10.667 -2.404 1.00 0.00 N ATOM 587 CA SER A 41 17.884 9.355 -2.082 1.00 0.00 C ATOM 588 C SER A 41 17.904 8.457 -3.314 1.00 0.00 C ATOM 589 O SER A 41 17.281 8.763 -4.330 1.00 0.00 O ATOM 590 CB SER A 41 17.066 8.697 -0.969 1.00 0.00 C ATOM 591 OG SER A 41 17.416 9.220 0.300 1.00 0.00 O ATOM 0 H SER A 41 16.445 10.641 -2.901 1.00 0.00 H new ATOM 0 HA SER A 41 18.909 9.491 -1.738 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.003 8.858 -1.151 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.232 7.620 -0.980 1.00 0.00 H new ATOM 0 HG SER A 41 16.878 8.784 0.993 1.00 0.00 H new ATOM 597 N GLY A 42 18.626 7.344 -3.216 1.00 0.00 N ATOM 598 CA GLY A 42 18.715 6.417 -4.329 1.00 0.00 C ATOM 599 C GLY A 42 19.328 5.090 -3.931 1.00 0.00 C ATOM 600 O GLY A 42 20.539 4.887 -4.026 1.00 0.00 O ATOM 0 H GLY A 42 19.150 7.068 -2.386 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.718 6.246 -4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.311 6.865 -5.124 1.00 0.00 H new ATOM 604 N PRO A 43 18.482 4.157 -3.470 1.00 0.00 N ATOM 605 CA PRO A 43 18.925 2.826 -3.044 1.00 0.00 C ATOM 606 C PRO A 43 19.388 1.967 -4.216 1.00 0.00 C ATOM 607 O PRO A 43 20.437 1.326 -4.152 1.00 0.00 O ATOM 608 CB PRO A 43 17.674 2.223 -2.401 1.00 0.00 C ATOM 609 CG PRO A 43 16.536 2.936 -3.047 1.00 0.00 C ATOM 610 CD PRO A 43 17.026 4.329 -3.329 1.00 0.00 C ATOM 0 HA PRO A 43 19.782 2.878 -2.373 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.618 1.148 -2.575 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.673 2.372 -1.321 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.233 2.435 -3.967 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.665 2.954 -2.392 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.580 4.736 -4.236 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.779 5.014 -2.518 1.00 0.00 H new ATOM 618 N SER A 44 18.599 1.960 -5.286 1.00 0.00 N ATOM 619 CA SER A 44 18.927 1.177 -6.472 1.00 0.00 C ATOM 620 C SER A 44 17.925 1.441 -7.592 1.00 0.00 C ATOM 621 O SER A 44 16.719 1.517 -7.356 1.00 0.00 O ATOM 622 CB SER A 44 18.949 -0.315 -6.134 1.00 0.00 C ATOM 623 OG SER A 44 19.420 -1.080 -7.230 1.00 0.00 O ATOM 0 H SER A 44 17.729 2.487 -5.356 1.00 0.00 H new ATOM 0 HA SER A 44 19.917 1.480 -6.814 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.587 -0.485 -5.267 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.946 -0.644 -5.861 1.00 0.00 H new ATOM 0 HG SER A 44 19.426 -2.030 -6.988 1.00 0.00 H new ATOM 629 N SER A 45 18.434 1.581 -8.812 1.00 0.00 N ATOM 630 CA SER A 45 17.585 1.841 -9.969 1.00 0.00 C ATOM 631 C SER A 45 17.483 0.605 -10.857 1.00 0.00 C ATOM 632 O SER A 45 16.393 0.209 -11.266 1.00 0.00 O ATOM 633 CB SER A 45 18.134 3.019 -10.776 1.00 0.00 C ATOM 634 OG SER A 45 18.294 4.167 -9.959 1.00 0.00 O ATOM 0 H SER A 45 19.430 1.519 -9.025 1.00 0.00 H new ATOM 0 HA SER A 45 16.587 2.090 -9.608 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.093 2.746 -11.217 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.457 3.246 -11.600 1.00 0.00 H new ATOM 0 HG SER A 45 18.648 4.905 -10.498 1.00 0.00 H new ATOM 640 N GLY A 46 18.630 -0.001 -11.151 1.00 0.00 N ATOM 641 CA GLY A 46 18.649 -1.186 -11.988 1.00 0.00 C ATOM 642 C GLY A 46 19.490 -2.300 -11.397 1.00 0.00 C ATOM 643 O GLY A 46 20.687 -2.357 -11.671 1.00 0.00 O ATOM 0 H GLY A 46 19.546 0.308 -10.824 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.629 -1.542 -12.131 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.037 -0.925 -12.973 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.212 -0.084 1.650 1.00 0.00 ZN