USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=17 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 20:sc= 0.888 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.126 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00309) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -39:sc= 0.898 USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= -0.105 (180deg=-0.574) USER MOD Single : A 21 SER OG : rot 180:sc= -0.387 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+ 168:sc= 0 (180deg=-0.106) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0743 K(o=-0.074,f=-1.5!) USER MOD Single : A 29 HIS : no HD1:sc= -0.0141 X(o=-0.014,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -27.483 -16.321 -10.427 1.00 0.00 N ATOM 2 CA GLY A 1 -28.111 -15.737 -9.256 1.00 0.00 C ATOM 3 C GLY A 1 -28.054 -14.223 -9.262 1.00 0.00 C ATOM 4 O GLY A 1 -28.635 -13.576 -10.134 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.548 -17.358 -10.375 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.967 -15.986 -11.284 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.483 -16.039 -10.462 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.151 -16.058 -9.207 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.619 -16.112 -8.359 1.00 0.00 H new ATOM 8 N SER A 2 -27.354 -13.655 -8.286 1.00 0.00 N ATOM 9 CA SER A 2 -27.228 -12.206 -8.179 1.00 0.00 C ATOM 10 C SER A 2 -25.907 -11.823 -7.517 1.00 0.00 C ATOM 11 O SER A 2 -25.162 -12.684 -7.049 1.00 0.00 O ATOM 12 CB SER A 2 -28.398 -11.628 -7.380 1.00 0.00 C ATOM 13 OG SER A 2 -28.306 -11.985 -6.012 1.00 0.00 O ATOM 0 H SER A 2 -26.865 -14.176 -7.558 1.00 0.00 H new ATOM 0 HA SER A 2 -27.244 -11.790 -9.186 1.00 0.00 H new ATOM 0 HB2 SER A 2 -28.407 -10.542 -7.476 1.00 0.00 H new ATOM 0 HB3 SER A 2 -29.339 -11.992 -7.792 1.00 0.00 H new ATOM 0 HG SER A 2 -29.064 -11.602 -5.522 1.00 0.00 H new ATOM 19 N SER A 3 -25.625 -10.524 -7.482 1.00 0.00 N ATOM 20 CA SER A 3 -24.393 -10.026 -6.882 1.00 0.00 C ATOM 21 C SER A 3 -24.535 -8.559 -6.488 1.00 0.00 C ATOM 22 O SER A 3 -25.545 -7.920 -6.784 1.00 0.00 O ATOM 23 CB SER A 3 -23.223 -10.194 -7.853 1.00 0.00 C ATOM 24 OG SER A 3 -22.801 -11.546 -7.914 1.00 0.00 O ATOM 0 H SER A 3 -26.233 -9.798 -7.862 1.00 0.00 H new ATOM 0 HA SER A 3 -24.195 -10.609 -5.982 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.519 -9.857 -8.846 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.391 -9.564 -7.538 1.00 0.00 H new ATOM 0 HG SER A 3 -23.518 -12.128 -7.584 1.00 0.00 H new ATOM 30 N GLY A 4 -23.515 -8.030 -5.819 1.00 0.00 N ATOM 31 CA GLY A 4 -23.545 -6.643 -5.395 1.00 0.00 C ATOM 32 C GLY A 4 -22.489 -6.332 -4.353 1.00 0.00 C ATOM 33 O GLY A 4 -22.562 -6.814 -3.222 1.00 0.00 O ATOM 0 H GLY A 4 -22.668 -8.538 -5.563 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.397 -5.998 -6.261 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -24.530 -6.411 -4.990 1.00 0.00 H new ATOM 37 N SER A 5 -21.504 -5.525 -4.733 1.00 0.00 N ATOM 38 CA SER A 5 -20.425 -5.155 -3.825 1.00 0.00 C ATOM 39 C SER A 5 -20.403 -3.647 -3.594 1.00 0.00 C ATOM 40 O SER A 5 -20.827 -2.871 -4.450 1.00 0.00 O ATOM 41 CB SER A 5 -19.078 -5.617 -4.384 1.00 0.00 C ATOM 42 OG SER A 5 -18.099 -5.688 -3.362 1.00 0.00 O ATOM 0 H SER A 5 -21.431 -5.115 -5.664 1.00 0.00 H new ATOM 0 HA SER A 5 -20.602 -5.649 -2.870 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.191 -6.595 -4.852 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.748 -4.928 -5.161 1.00 0.00 H new ATOM 0 HG SER A 5 -17.248 -5.987 -3.745 1.00 0.00 H new ATOM 48 N SER A 6 -19.904 -3.240 -2.431 1.00 0.00 N ATOM 49 CA SER A 6 -19.829 -1.826 -2.085 1.00 0.00 C ATOM 50 C SER A 6 -18.453 -1.257 -2.417 1.00 0.00 C ATOM 51 O SER A 6 -17.535 -1.993 -2.779 1.00 0.00 O ATOM 52 CB SER A 6 -20.130 -1.627 -0.598 1.00 0.00 C ATOM 53 OG SER A 6 -20.277 -0.252 -0.287 1.00 0.00 O ATOM 0 H SER A 6 -19.546 -3.870 -1.713 1.00 0.00 H new ATOM 0 HA SER A 6 -20.575 -1.293 -2.675 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.042 -2.162 -0.333 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.325 -2.054 -0.000 1.00 0.00 H new ATOM 0 HG SER A 6 -20.470 -0.152 0.668 1.00 0.00 H new ATOM 59 N GLY A 7 -18.317 0.059 -2.290 1.00 0.00 N ATOM 60 CA GLY A 7 -17.050 0.706 -2.581 1.00 0.00 C ATOM 61 C GLY A 7 -16.977 2.113 -2.023 1.00 0.00 C ATOM 62 O GLY A 7 -17.819 2.957 -2.333 1.00 0.00 O ATOM 0 H GLY A 7 -19.061 0.689 -1.991 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.237 0.111 -2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.901 0.738 -3.660 1.00 0.00 H new ATOM 66 N THR A 8 -15.967 2.369 -1.197 1.00 0.00 N ATOM 67 CA THR A 8 -15.788 3.683 -0.593 1.00 0.00 C ATOM 68 C THR A 8 -14.331 3.921 -0.214 1.00 0.00 C ATOM 69 O THR A 8 -13.765 3.193 0.601 1.00 0.00 O ATOM 70 CB THR A 8 -16.666 3.849 0.662 1.00 0.00 C ATOM 71 OG1 THR A 8 -16.520 5.172 1.190 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.290 2.828 1.725 1.00 0.00 C ATOM 0 H THR A 8 -15.260 1.683 -0.931 1.00 0.00 H new ATOM 0 HA THR A 8 -16.091 4.417 -1.340 1.00 0.00 H new ATOM 0 HB THR A 8 -17.705 3.685 0.376 1.00 0.00 H new ATOM 0 HG1 THR A 8 -17.082 5.270 1.986 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.923 2.965 2.601 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.431 1.822 1.329 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.246 2.964 2.007 1.00 0.00 H new ATOM 80 N GLY A 9 -13.728 4.945 -0.810 1.00 0.00 N ATOM 81 CA GLY A 9 -12.341 5.260 -0.522 1.00 0.00 C ATOM 82 C GLY A 9 -11.459 5.174 -1.751 1.00 0.00 C ATOM 83 O GLY A 9 -10.717 4.207 -1.924 1.00 0.00 O ATOM 0 H GLY A 9 -14.176 5.562 -1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.279 6.265 -0.104 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.967 4.575 0.239 1.00 0.00 H new ATOM 87 N GLU A 10 -11.540 6.187 -2.608 1.00 0.00 N ATOM 88 CA GLU A 10 -10.744 6.220 -3.829 1.00 0.00 C ATOM 89 C GLU A 10 -9.329 6.714 -3.543 1.00 0.00 C ATOM 90 O GLU A 10 -9.132 7.670 -2.793 1.00 0.00 O ATOM 91 CB GLU A 10 -11.409 7.120 -4.874 1.00 0.00 C ATOM 92 CG GLU A 10 -12.709 6.557 -5.422 1.00 0.00 C ATOM 93 CD GLU A 10 -13.250 7.367 -6.584 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.522 7.525 -7.586 1.00 0.00 O ATOM 95 OE2 GLU A 10 -14.401 7.842 -6.493 1.00 0.00 O ATOM 0 H GLU A 10 -12.149 6.995 -2.479 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.684 5.204 -4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.604 8.096 -4.430 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.715 7.279 -5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.548 5.528 -5.744 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.453 6.529 -4.626 1.00 0.00 H new ATOM 102 N LYS A 11 -8.345 6.054 -4.145 1.00 0.00 N ATOM 103 CA LYS A 11 -6.948 6.425 -3.958 1.00 0.00 C ATOM 104 C LYS A 11 -6.242 6.587 -5.300 1.00 0.00 C ATOM 105 O LYS A 11 -6.654 6.026 -6.316 1.00 0.00 O ATOM 106 CB LYS A 11 -6.228 5.369 -3.116 1.00 0.00 C ATOM 107 CG LYS A 11 -6.299 5.631 -1.621 1.00 0.00 C ATOM 108 CD LYS A 11 -7.527 4.988 -1.000 1.00 0.00 C ATOM 109 CE LYS A 11 -7.604 5.260 0.495 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.010 6.664 0.782 1.00 0.00 N ATOM 0 H LYS A 11 -8.490 5.259 -4.767 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.919 7.381 -3.435 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.662 4.391 -3.326 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.182 5.326 -3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.401 5.243 -1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.319 6.706 -1.440 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.424 5.370 -1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.503 3.912 -1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.317 4.575 0.953 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.634 5.062 0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.084 6.801 1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.298 7.317 0.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.932 6.856 0.340 1.00 0.00 H new ATOM 124 N PRO A 12 -5.154 7.370 -5.307 1.00 0.00 N ATOM 125 CA PRO A 12 -4.367 7.622 -6.519 1.00 0.00 C ATOM 126 C PRO A 12 -3.602 6.387 -6.980 1.00 0.00 C ATOM 127 O PRO A 12 -3.286 6.246 -8.162 1.00 0.00 O ATOM 128 CB PRO A 12 -3.395 8.723 -6.088 1.00 0.00 C ATOM 129 CG PRO A 12 -3.268 8.561 -4.613 1.00 0.00 C ATOM 130 CD PRO A 12 -4.606 8.070 -4.133 1.00 0.00 C ATOM 0 HA PRO A 12 -4.997 7.898 -7.364 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.430 8.615 -6.583 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.776 9.711 -6.346 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.480 7.850 -4.365 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.006 9.506 -4.138 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.506 7.402 -3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.248 8.894 -3.821 1.00 0.00 H new ATOM 138 N TYR A 13 -3.307 5.494 -6.041 1.00 0.00 N ATOM 139 CA TYR A 13 -2.576 4.271 -6.352 1.00 0.00 C ATOM 140 C TYR A 13 -3.278 3.053 -5.761 1.00 0.00 C ATOM 141 O TYR A 13 -3.661 3.050 -4.591 1.00 0.00 O ATOM 142 CB TYR A 13 -1.145 4.358 -5.818 1.00 0.00 C ATOM 143 CG TYR A 13 -0.470 5.679 -6.108 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.095 5.935 -7.352 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.395 6.672 -5.139 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.713 7.141 -7.621 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.220 7.881 -5.399 1.00 0.00 C ATOM 148 CZ TYR A 13 0.773 8.110 -6.642 1.00 0.00 C ATOM 149 OH TYR A 13 1.388 9.313 -6.905 1.00 0.00 O ATOM 0 H TYR A 13 -3.563 5.594 -5.059 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.546 4.161 -7.436 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.158 4.195 -4.740 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.553 3.554 -6.255 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.050 5.178 -8.121 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.826 6.495 -4.164 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.147 7.324 -8.593 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.268 8.642 -4.634 1.00 0.00 H new ATOM 0 HH TYR A 13 1.343 9.884 -6.110 1.00 0.00 H new ATOM 159 N GLU A 14 -3.442 2.018 -6.579 1.00 0.00 N ATOM 160 CA GLU A 14 -4.098 0.793 -6.138 1.00 0.00 C ATOM 161 C GLU A 14 -3.277 -0.434 -6.525 1.00 0.00 C ATOM 162 O GLU A 14 -2.569 -0.428 -7.533 1.00 0.00 O ATOM 163 CB GLU A 14 -5.501 0.693 -6.741 1.00 0.00 C ATOM 164 CG GLU A 14 -6.323 -0.457 -6.183 1.00 0.00 C ATOM 165 CD GLU A 14 -7.361 -0.963 -7.167 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.008 -1.802 -8.022 1.00 0.00 O ATOM 167 OE2 GLU A 14 -8.525 -0.521 -7.080 1.00 0.00 O ATOM 0 H GLU A 14 -3.130 2.004 -7.550 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.179 0.826 -5.052 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.032 1.628 -6.562 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.416 0.577 -7.821 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.657 -1.276 -5.910 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.821 -0.133 -5.269 1.00 0.00 H new ATOM 174 N CYS A 15 -3.377 -1.485 -5.718 1.00 0.00 N ATOM 175 CA CYS A 15 -2.644 -2.719 -5.973 1.00 0.00 C ATOM 176 C CYS A 15 -3.409 -3.614 -6.945 1.00 0.00 C ATOM 177 O CYS A 15 -4.529 -4.039 -6.663 1.00 0.00 O ATOM 178 CB CYS A 15 -2.392 -3.467 -4.663 1.00 0.00 C ATOM 179 SG CYS A 15 -1.157 -4.800 -4.795 1.00 0.00 S ATOM 0 H CYS A 15 -3.959 -1.506 -4.881 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.686 -2.458 -6.424 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.062 -2.754 -3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.333 -3.891 -4.312 1.00 0.00 H new ATOM 184 N SER A 16 -2.794 -3.897 -8.089 1.00 0.00 N ATOM 185 CA SER A 16 -3.417 -4.738 -9.103 1.00 0.00 C ATOM 186 C SER A 16 -3.157 -6.215 -8.819 1.00 0.00 C ATOM 187 O SER A 16 -3.340 -7.067 -9.689 1.00 0.00 O ATOM 188 CB SER A 16 -2.891 -4.374 -10.493 1.00 0.00 C ATOM 189 OG SER A 16 -3.565 -5.105 -11.502 1.00 0.00 O ATOM 0 H SER A 16 -1.865 -3.556 -8.336 1.00 0.00 H new ATOM 0 HA SER A 16 -4.493 -4.564 -9.073 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.021 -3.306 -10.666 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.821 -4.578 -10.545 1.00 0.00 H new ATOM 0 HG SER A 16 -3.719 -6.022 -11.194 1.00 0.00 H new ATOM 195 N ILE A 17 -2.728 -6.509 -7.597 1.00 0.00 N ATOM 196 CA ILE A 17 -2.443 -7.881 -7.197 1.00 0.00 C ATOM 197 C ILE A 17 -3.492 -8.398 -6.218 1.00 0.00 C ATOM 198 O ILE A 17 -4.169 -9.392 -6.483 1.00 0.00 O ATOM 199 CB ILE A 17 -1.051 -8.002 -6.551 1.00 0.00 C ATOM 200 CG1 ILE A 17 0.032 -7.548 -7.532 1.00 0.00 C ATOM 201 CG2 ILE A 17 -0.798 -9.433 -6.100 1.00 0.00 C ATOM 202 CD1 ILE A 17 1.395 -7.386 -6.896 1.00 0.00 C ATOM 0 H ILE A 17 -2.570 -5.815 -6.866 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.467 -8.485 -8.104 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.016 -7.354 -5.675 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.103 -8.273 -8.343 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.267 -6.599 -7.977 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.190 -9.502 -5.645 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.554 -9.724 -5.371 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.849 -10.100 -6.961 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.112 -7.062 -7.650 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.340 -6.640 -6.103 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.716 -8.339 -6.475 1.00 0.00 H new ATOM 214 N CYS A 18 -3.623 -7.715 -5.085 1.00 0.00 N ATOM 215 CA CYS A 18 -4.590 -8.103 -4.066 1.00 0.00 C ATOM 216 C CYS A 18 -5.816 -7.194 -4.105 1.00 0.00 C ATOM 217 O CYS A 18 -6.952 -7.664 -4.064 1.00 0.00 O ATOM 218 CB CYS A 18 -3.948 -8.051 -2.678 1.00 0.00 C ATOM 219 SG CYS A 18 -3.188 -6.447 -2.269 1.00 0.00 S ATOM 0 H CYS A 18 -3.071 -6.890 -4.850 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.909 -9.124 -4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.706 -8.283 -1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.187 -8.829 -2.612 1.00 0.00 H new ATOM 224 N GLY A 19 -5.576 -5.889 -4.185 1.00 0.00 N ATOM 225 CA GLY A 19 -6.668 -4.935 -4.228 1.00 0.00 C ATOM 226 C GLY A 19 -6.425 -3.733 -3.336 1.00 0.00 C ATOM 227 O GLY A 19 -7.075 -2.698 -3.486 1.00 0.00 O ATOM 0 H GLY A 19 -4.644 -5.475 -4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.812 -4.598 -5.255 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.590 -5.429 -3.923 1.00 0.00 H new ATOM 231 N LYS A 20 -5.488 -3.870 -2.405 1.00 0.00 N ATOM 232 CA LYS A 20 -5.160 -2.788 -1.484 1.00 0.00 C ATOM 233 C LYS A 20 -4.983 -1.471 -2.233 1.00 0.00 C ATOM 234 O LYS A 20 -5.029 -1.435 -3.462 1.00 0.00 O ATOM 235 CB LYS A 20 -3.883 -3.121 -0.708 1.00 0.00 C ATOM 236 CG LYS A 20 -4.098 -4.118 0.417 1.00 0.00 C ATOM 237 CD LYS A 20 -3.117 -3.894 1.556 1.00 0.00 C ATOM 238 CE LYS A 20 -3.555 -4.619 2.819 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.852 -4.100 3.336 1.00 0.00 N ATOM 0 H LYS A 20 -4.942 -4.720 -2.268 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.987 -2.678 -0.782 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.141 -3.521 -1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.470 -2.202 -0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.118 -4.031 0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.985 -5.132 0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.128 -4.243 1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.031 -2.827 1.759 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.647 -5.685 2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.788 -4.508 3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.931 -4.312 4.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.896 -3.071 3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.636 -4.555 2.826 1.00 0.00 H new ATOM 253 N SER A 21 -4.781 -0.392 -1.484 1.00 0.00 N ATOM 254 CA SER A 21 -4.600 0.927 -2.077 1.00 0.00 C ATOM 255 C SER A 21 -3.676 1.787 -1.219 1.00 0.00 C ATOM 256 O SER A 21 -3.568 1.585 -0.009 1.00 0.00 O ATOM 257 CB SER A 21 -5.952 1.624 -2.246 1.00 0.00 C ATOM 258 OG SER A 21 -6.779 0.917 -3.153 1.00 0.00 O ATOM 0 H SER A 21 -4.739 -0.406 -0.465 1.00 0.00 H new ATOM 0 HA SER A 21 -4.141 0.797 -3.057 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.449 1.700 -1.279 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.798 2.641 -2.606 1.00 0.00 H new ATOM 0 HG SER A 21 -7.637 1.381 -3.243 1.00 0.00 H new ATOM 264 N PHE A 22 -3.012 2.746 -1.855 1.00 0.00 N ATOM 265 CA PHE A 22 -2.096 3.637 -1.151 1.00 0.00 C ATOM 266 C PHE A 22 -2.114 5.033 -1.768 1.00 0.00 C ATOM 267 O PHE A 22 -2.183 5.185 -2.988 1.00 0.00 O ATOM 268 CB PHE A 22 -0.675 3.071 -1.183 1.00 0.00 C ATOM 269 CG PHE A 22 -0.584 1.651 -0.701 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.994 0.603 -1.510 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.090 1.365 0.561 1.00 0.00 C ATOM 272 CE1 PHE A 22 -0.911 -0.704 -1.069 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.004 0.060 1.007 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.417 -0.976 0.191 1.00 0.00 C ATOM 0 H PHE A 22 -3.091 2.926 -2.856 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.426 3.712 -0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.294 3.125 -2.203 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.029 3.697 -0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.383 0.810 -2.496 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.232 2.171 1.204 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.232 -1.512 -1.710 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.386 -0.150 1.992 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.353 -1.997 0.538 1.00 0.00 H new ATOM 284 N THR A 23 -2.052 6.051 -0.915 1.00 0.00 N ATOM 285 CA THR A 23 -2.062 7.434 -1.374 1.00 0.00 C ATOM 286 C THR A 23 -0.683 7.862 -1.861 1.00 0.00 C ATOM 287 O THR A 23 -0.531 8.914 -2.482 1.00 0.00 O ATOM 288 CB THR A 23 -2.521 8.392 -0.259 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.654 8.275 0.875 1.00 0.00 O ATOM 290 CG2 THR A 23 -3.953 8.092 0.158 1.00 0.00 C ATOM 0 H THR A 23 -1.994 5.943 0.098 1.00 0.00 H new ATOM 0 HA THR A 23 -2.769 7.487 -2.202 1.00 0.00 H new ATOM 0 HB THR A 23 -2.478 9.410 -0.645 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.951 8.889 1.579 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.254 8.782 0.947 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.614 8.211 -0.700 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.018 7.068 0.527 1.00 0.00 H new ATOM 298 N LYS A 24 0.322 7.040 -1.576 1.00 0.00 N ATOM 299 CA LYS A 24 1.690 7.332 -1.986 1.00 0.00 C ATOM 300 C LYS A 24 2.211 6.264 -2.942 1.00 0.00 C ATOM 301 O LYS A 24 2.173 5.071 -2.637 1.00 0.00 O ATOM 302 CB LYS A 24 2.603 7.425 -0.762 1.00 0.00 C ATOM 303 CG LYS A 24 2.277 8.594 0.152 1.00 0.00 C ATOM 304 CD LYS A 24 3.299 8.731 1.268 1.00 0.00 C ATOM 305 CE LYS A 24 4.513 9.529 0.817 1.00 0.00 C ATOM 306 NZ LYS A 24 5.196 10.194 1.961 1.00 0.00 N ATOM 0 H LYS A 24 0.214 6.166 -1.062 1.00 0.00 H new ATOM 0 HA LYS A 24 1.690 8.291 -2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.530 6.498 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.637 7.513 -1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.247 9.515 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.285 8.456 0.581 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.839 9.221 2.126 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.615 7.741 1.597 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.215 8.867 0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.204 10.281 0.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.018 10.727 1.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.534 10.845 2.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.514 9.474 2.641 1.00 0.00 H new ATOM 320 N LYS A 25 2.699 6.698 -4.099 1.00 0.00 N ATOM 321 CA LYS A 25 3.231 5.780 -5.099 1.00 0.00 C ATOM 322 C LYS A 25 4.272 4.850 -4.484 1.00 0.00 C ATOM 323 O LYS A 25 4.302 3.655 -4.779 1.00 0.00 O ATOM 324 CB LYS A 25 3.852 6.561 -6.259 1.00 0.00 C ATOM 325 CG LYS A 25 4.178 5.699 -7.467 1.00 0.00 C ATOM 326 CD LYS A 25 4.462 6.546 -8.696 1.00 0.00 C ATOM 327 CE LYS A 25 5.799 7.262 -8.584 1.00 0.00 C ATOM 328 NZ LYS A 25 6.945 6.320 -8.718 1.00 0.00 N ATOM 0 H LYS A 25 2.737 7.681 -4.368 1.00 0.00 H new ATOM 0 HA LYS A 25 2.406 5.175 -5.476 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.166 7.352 -6.562 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.764 7.046 -5.912 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.044 5.074 -7.246 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.344 5.027 -7.672 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.461 5.913 -9.583 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.666 7.279 -8.826 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.866 8.028 -9.356 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.859 7.772 -7.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.826 6.860 -8.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.014 5.734 -7.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.796 5.708 -9.546 1.00 0.00 H new ATOM 342 N SER A 26 5.123 5.405 -3.627 1.00 0.00 N ATOM 343 CA SER A 26 6.167 4.625 -2.973 1.00 0.00 C ATOM 344 C SER A 26 5.561 3.526 -2.105 1.00 0.00 C ATOM 345 O SER A 26 5.953 2.363 -2.196 1.00 0.00 O ATOM 346 CB SER A 26 7.053 5.535 -2.119 1.00 0.00 C ATOM 347 OG SER A 26 8.271 4.892 -1.784 1.00 0.00 O ATOM 0 H SER A 26 5.110 6.392 -3.369 1.00 0.00 H new ATOM 0 HA SER A 26 6.776 4.158 -3.747 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.262 6.457 -2.661 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.523 5.814 -1.208 1.00 0.00 H new ATOM 0 HG SER A 26 8.820 5.494 -1.240 1.00 0.00 H new ATOM 353 N GLN A 27 4.604 3.905 -1.265 1.00 0.00 N ATOM 354 CA GLN A 27 3.944 2.953 -0.380 1.00 0.00 C ATOM 355 C GLN A 27 3.493 1.716 -1.150 1.00 0.00 C ATOM 356 O GLN A 27 3.669 0.587 -0.690 1.00 0.00 O ATOM 357 CB GLN A 27 2.742 3.608 0.304 1.00 0.00 C ATOM 358 CG GLN A 27 3.095 4.328 1.595 1.00 0.00 C ATOM 359 CD GLN A 27 3.099 3.403 2.797 1.00 0.00 C ATOM 360 OE1 GLN A 27 2.859 2.202 2.671 1.00 0.00 O ATOM 361 NE2 GLN A 27 3.371 3.960 3.971 1.00 0.00 N ATOM 0 H GLN A 27 4.268 4.864 -1.179 1.00 0.00 H new ATOM 0 HA GLN A 27 4.662 2.644 0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.285 4.318 -0.385 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.994 2.844 0.517 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.078 4.789 1.493 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.381 5.134 1.764 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.564 4.960 4.029 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.387 3.388 4.815 1.00 0.00 H new ATOM 370 N LEU A 28 2.912 1.936 -2.324 1.00 0.00 N ATOM 371 CA LEU A 28 2.435 0.838 -3.159 1.00 0.00 C ATOM 372 C LEU A 28 3.594 -0.046 -3.609 1.00 0.00 C ATOM 373 O LEU A 28 3.552 -1.267 -3.459 1.00 0.00 O ATOM 374 CB LEU A 28 1.692 1.385 -4.379 1.00 0.00 C ATOM 375 CG LEU A 28 1.182 0.344 -5.376 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.004 -0.413 -4.799 1.00 0.00 C ATOM 377 CD2 LEU A 28 0.804 1.008 -6.693 1.00 0.00 C ATOM 0 H LEU A 28 2.760 2.864 -2.720 1.00 0.00 H new ATOM 0 HA LEU A 28 1.750 0.233 -2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.842 1.971 -4.029 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.356 2.070 -4.907 1.00 0.00 H new ATOM 0 HG LEU A 28 1.983 -0.370 -5.568 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.353 -1.149 -5.523 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.299 -0.920 -3.883 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.809 0.287 -4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.443 0.253 -7.391 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.019 1.744 -6.517 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.678 1.503 -7.115 1.00 0.00 H new ATOM 389 N HIS A 29 4.629 0.580 -4.162 1.00 0.00 N ATOM 390 CA HIS A 29 5.801 -0.150 -4.632 1.00 0.00 C ATOM 391 C HIS A 29 6.368 -1.037 -3.527 1.00 0.00 C ATOM 392 O HIS A 29 6.749 -2.182 -3.770 1.00 0.00 O ATOM 393 CB HIS A 29 6.873 0.825 -5.120 1.00 0.00 C ATOM 394 CG HIS A 29 6.593 1.391 -6.478 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.515 2.130 -7.189 1.00 0.00 N ATOM 396 CD2 HIS A 29 5.488 1.322 -7.255 1.00 0.00 C ATOM 397 CE1 HIS A 29 6.988 2.493 -8.345 1.00 0.00 C ATOM 398 NE2 HIS A 29 5.758 2.015 -8.410 1.00 0.00 N ATOM 0 H HIS A 29 4.679 1.590 -4.295 1.00 0.00 H new ATOM 0 HA HIS A 29 5.494 -0.786 -5.462 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.961 1.643 -4.405 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.836 0.314 -5.140 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.565 0.816 -7.012 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.479 3.080 -9.107 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.114 2.140 -9.191 1.00 0.00 H new ATOM 406 N VAL A 30 6.421 -0.499 -2.312 1.00 0.00 N ATOM 407 CA VAL A 30 6.941 -1.242 -1.170 1.00 0.00 C ATOM 408 C VAL A 30 5.979 -2.346 -0.748 1.00 0.00 C ATOM 409 O VAL A 30 6.396 -3.463 -0.438 1.00 0.00 O ATOM 410 CB VAL A 30 7.199 -0.314 0.032 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.683 -1.115 1.231 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.202 0.769 -0.337 1.00 0.00 C ATOM 0 H VAL A 30 6.110 0.448 -2.094 1.00 0.00 H new ATOM 0 HA VAL A 30 7.884 -1.688 -1.485 1.00 0.00 H new ATOM 0 HB VAL A 30 6.261 0.169 0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.860 -0.443 2.070 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.926 -1.849 1.508 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.610 -1.628 0.976 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.372 1.416 0.524 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.143 0.307 -0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.810 1.361 -1.164 1.00 0.00 H new ATOM 422 N HIS A 31 4.688 -2.028 -0.739 1.00 0.00 N ATOM 423 CA HIS A 31 3.665 -2.994 -0.356 1.00 0.00 C ATOM 424 C HIS A 31 3.773 -4.262 -1.198 1.00 0.00 C ATOM 425 O HIS A 31 3.664 -5.373 -0.679 1.00 0.00 O ATOM 426 CB HIS A 31 2.272 -2.383 -0.512 1.00 0.00 C ATOM 427 CG HIS A 31 1.192 -3.398 -0.724 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.703 -4.199 0.286 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.506 -3.740 -1.840 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.237 -4.991 -0.200 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.376 -4.732 -1.487 1.00 0.00 N ATOM 0 H HIS A 31 4.326 -1.109 -0.993 1.00 0.00 H new ATOM 0 HA HIS A 31 3.823 -3.258 0.690 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.039 -1.798 0.378 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.280 -1.692 -1.355 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.017 -4.183 1.256 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.629 -3.313 -2.824 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.796 -5.725 0.361 1.00 0.00 H new ATOM 439 N GLN A 32 3.988 -4.088 -2.498 1.00 0.00 N ATOM 440 CA GLN A 32 4.109 -5.218 -3.410 1.00 0.00 C ATOM 441 C GLN A 32 5.060 -6.271 -2.850 1.00 0.00 C ATOM 442 O GLN A 32 4.914 -7.461 -3.125 1.00 0.00 O ATOM 443 CB GLN A 32 4.602 -4.746 -4.779 1.00 0.00 C ATOM 444 CG GLN A 32 3.628 -3.820 -5.490 1.00 0.00 C ATOM 445 CD GLN A 32 3.816 -3.820 -6.994 1.00 0.00 C ATOM 446 OE1 GLN A 32 4.922 -4.027 -7.494 1.00 0.00 O ATOM 447 NE2 GLN A 32 2.732 -3.589 -7.726 1.00 0.00 N ATOM 0 H GLN A 32 4.082 -3.175 -2.943 1.00 0.00 H new ATOM 0 HA GLN A 32 3.123 -5.668 -3.522 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.555 -4.232 -4.655 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.789 -5.616 -5.409 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.608 -4.123 -5.255 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.755 -2.806 -5.112 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.835 -3.422 -7.270 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.797 -3.578 -8.744 1.00 0.00 H new ATOM 456 N GLN A 33 6.033 -5.823 -2.063 1.00 0.00 N ATOM 457 CA GLN A 33 7.008 -6.727 -1.465 1.00 0.00 C ATOM 458 C GLN A 33 6.313 -7.852 -0.705 1.00 0.00 C ATOM 459 O GLN A 33 6.779 -8.992 -0.702 1.00 0.00 O ATOM 460 CB GLN A 33 7.938 -5.958 -0.524 1.00 0.00 C ATOM 461 CG GLN A 33 8.869 -4.995 -1.242 1.00 0.00 C ATOM 462 CD GLN A 33 10.154 -5.656 -1.698 1.00 0.00 C ATOM 463 OE1 GLN A 33 10.135 -6.587 -2.504 1.00 0.00 O ATOM 464 NE2 GLN A 33 11.281 -5.177 -1.185 1.00 0.00 N ATOM 0 H GLN A 33 6.167 -4.840 -1.825 1.00 0.00 H new ATOM 0 HA GLN A 33 7.599 -7.167 -2.269 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.336 -5.401 0.193 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.535 -6.670 0.046 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.355 -4.575 -2.106 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.108 -4.164 -0.578 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.251 -4.404 -0.520 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.177 -5.582 -1.456 1.00 0.00 H new ATOM 473 N ILE A 34 5.198 -7.524 -0.061 1.00 0.00 N ATOM 474 CA ILE A 34 4.439 -8.507 0.701 1.00 0.00 C ATOM 475 C ILE A 34 4.070 -9.708 -0.163 1.00 0.00 C ATOM 476 O ILE A 34 3.902 -10.820 0.339 1.00 0.00 O ATOM 477 CB ILE A 34 3.153 -7.895 1.286 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.671 -8.714 2.485 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.070 -7.819 0.220 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.800 -7.931 3.442 1.00 0.00 C ATOM 0 H ILE A 34 4.800 -6.585 -0.052 1.00 0.00 H new ATOM 0 HA ILE A 34 5.080 -8.835 1.519 1.00 0.00 H new ATOM 0 HB ILE A 34 3.373 -6.883 1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.114 -9.578 2.124 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.537 -9.096 3.025 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.167 -7.384 0.649 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.415 -7.197 -0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.851 -8.821 -0.148 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.496 -8.575 4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.361 -7.082 3.832 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.915 -7.571 2.917 1.00 0.00 H new ATOM 492 N HIS A 35 3.947 -9.476 -1.466 1.00 0.00 N ATOM 493 CA HIS A 35 3.600 -10.540 -2.402 1.00 0.00 C ATOM 494 C HIS A 35 4.851 -11.268 -2.884 1.00 0.00 C ATOM 495 O HIS A 35 5.081 -12.427 -2.536 1.00 0.00 O ATOM 496 CB HIS A 35 2.836 -9.968 -3.597 1.00 0.00 C ATOM 497 CG HIS A 35 1.607 -9.204 -3.212 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.551 -9.772 -2.532 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.270 -7.909 -3.415 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.384 -8.859 -2.334 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.028 -7.720 -2.860 1.00 0.00 N ATOM 0 H HIS A 35 4.082 -8.562 -1.898 1.00 0.00 H new ATOM 0 HA HIS A 35 2.963 -11.255 -1.882 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.499 -9.313 -4.162 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.553 -10.784 -4.261 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.499 -10.745 -2.229 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.867 -7.163 -3.919 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.325 -9.018 -1.828 1.00 0.00 H new ATOM 509 N THR A 36 5.657 -10.582 -3.688 1.00 0.00 N ATOM 510 CA THR A 36 6.883 -11.164 -4.220 1.00 0.00 C ATOM 511 C THR A 36 7.707 -11.814 -3.114 1.00 0.00 C ATOM 512 O THR A 36 8.395 -12.808 -3.342 1.00 0.00 O ATOM 513 CB THR A 36 7.744 -10.105 -4.933 1.00 0.00 C ATOM 514 OG1 THR A 36 8.934 -10.710 -5.452 1.00 0.00 O ATOM 515 CG2 THR A 36 8.116 -8.979 -3.980 1.00 0.00 C ATOM 0 H THR A 36 5.483 -9.622 -3.985 1.00 0.00 H new ATOM 0 HA THR A 36 6.585 -11.924 -4.942 1.00 0.00 H new ATOM 0 HB THR A 36 7.161 -9.687 -5.754 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.476 -10.031 -5.905 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.724 -8.243 -4.506 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.209 -8.502 -3.609 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.682 -9.384 -3.141 1.00 0.00 H new ATOM 523 N GLY A 37 7.633 -11.245 -1.915 1.00 0.00 N ATOM 524 CA GLY A 37 8.378 -11.783 -0.791 1.00 0.00 C ATOM 525 C GLY A 37 9.825 -12.070 -1.139 1.00 0.00 C ATOM 526 O GLY A 37 10.425 -11.368 -1.952 1.00 0.00 O ATOM 0 H GLY A 37 7.071 -10.421 -1.702 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.340 -11.076 0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.901 -12.701 -0.449 1.00 0.00 H new ATOM 530 N GLU A 38 10.387 -13.103 -0.520 1.00 0.00 N ATOM 531 CA GLU A 38 11.774 -13.479 -0.768 1.00 0.00 C ATOM 532 C GLU A 38 11.857 -14.860 -1.411 1.00 0.00 C ATOM 533 O GLU A 38 10.915 -15.650 -1.338 1.00 0.00 O ATOM 534 CB GLU A 38 12.570 -13.464 0.539 1.00 0.00 C ATOM 535 CG GLU A 38 12.669 -12.088 1.176 1.00 0.00 C ATOM 536 CD GLU A 38 12.979 -12.153 2.659 1.00 0.00 C ATOM 537 OE1 GLU A 38 14.173 -12.239 3.013 1.00 0.00 O ATOM 538 OE2 GLU A 38 12.026 -12.117 3.465 1.00 0.00 O ATOM 0 H GLU A 38 9.904 -13.694 0.156 1.00 0.00 H new ATOM 0 HA GLU A 38 12.204 -12.751 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.104 -14.150 1.246 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.575 -13.839 0.347 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.445 -11.513 0.671 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.730 -11.555 1.028 1.00 0.00 H new ATOM 545 N LYS A 39 12.991 -15.145 -2.043 1.00 0.00 N ATOM 546 CA LYS A 39 13.200 -16.430 -2.699 1.00 0.00 C ATOM 547 C LYS A 39 13.202 -17.567 -1.682 1.00 0.00 C ATOM 548 O LYS A 39 13.736 -17.445 -0.580 1.00 0.00 O ATOM 549 CB LYS A 39 14.520 -16.422 -3.473 1.00 0.00 C ATOM 550 CG LYS A 39 14.510 -17.315 -4.702 1.00 0.00 C ATOM 551 CD LYS A 39 15.694 -17.027 -5.610 1.00 0.00 C ATOM 552 CE LYS A 39 15.956 -18.180 -6.566 1.00 0.00 C ATOM 553 NZ LYS A 39 16.826 -17.770 -7.704 1.00 0.00 N ATOM 0 H LYS A 39 13.780 -14.502 -2.115 1.00 0.00 H new ATOM 0 HA LYS A 39 12.378 -16.591 -3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.746 -15.400 -3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.323 -16.741 -2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.533 -18.360 -4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.582 -17.165 -5.254 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.505 -16.117 -6.179 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.582 -16.846 -5.005 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.428 -19.000 -6.025 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.008 -18.556 -6.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.981 -18.584 -8.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.364 -17.004 -8.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.740 -17.435 -7.339 1.00 0.00 H new ATOM 567 N PRO A 40 12.591 -18.700 -2.059 1.00 0.00 N ATOM 568 CA PRO A 40 12.511 -19.881 -1.195 1.00 0.00 C ATOM 569 C PRO A 40 13.866 -20.557 -1.009 1.00 0.00 C ATOM 570 O PRO A 40 14.028 -21.416 -0.143 1.00 0.00 O ATOM 571 CB PRO A 40 11.551 -20.806 -1.946 1.00 0.00 C ATOM 572 CG PRO A 40 11.669 -20.396 -3.374 1.00 0.00 C ATOM 573 CD PRO A 40 11.933 -18.916 -3.359 1.00 0.00 C ATOM 0 HA PRO A 40 12.180 -19.627 -0.188 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.823 -21.853 -1.811 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.529 -20.693 -1.585 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.479 -20.932 -3.868 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.755 -20.624 -3.922 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.572 -18.613 -4.188 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.010 -18.342 -3.442 1.00 0.00 H new ATOM 581 N SER A 41 14.836 -20.162 -1.827 1.00 0.00 N ATOM 582 CA SER A 41 16.176 -20.732 -1.755 1.00 0.00 C ATOM 583 C SER A 41 16.760 -20.572 -0.354 1.00 0.00 C ATOM 584 O SER A 41 16.936 -19.456 0.133 1.00 0.00 O ATOM 585 CB SER A 41 17.093 -20.064 -2.781 1.00 0.00 C ATOM 586 OG SER A 41 17.048 -20.744 -4.024 1.00 0.00 O ATOM 0 H SER A 41 14.719 -19.449 -2.547 1.00 0.00 H new ATOM 0 HA SER A 41 16.104 -21.796 -1.981 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.793 -19.025 -2.920 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.116 -20.053 -2.406 1.00 0.00 H new ATOM 0 HG SER A 41 17.641 -20.297 -4.663 1.00 0.00 H new ATOM 592 N GLY A 42 17.058 -21.697 0.288 1.00 0.00 N ATOM 593 CA GLY A 42 17.619 -21.662 1.626 1.00 0.00 C ATOM 594 C GLY A 42 17.034 -22.730 2.528 1.00 0.00 C ATOM 595 O GLY A 42 17.487 -23.875 2.545 1.00 0.00 O ATOM 0 H GLY A 42 16.921 -22.633 -0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.700 -21.793 1.567 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.440 -20.681 2.066 1.00 0.00 H new ATOM 599 N PRO A 43 16.004 -22.358 3.302 1.00 0.00 N ATOM 600 CA PRO A 43 15.335 -23.279 4.226 1.00 0.00 C ATOM 601 C PRO A 43 14.528 -24.348 3.497 1.00 0.00 C ATOM 602 O PRO A 43 14.023 -24.116 2.399 1.00 0.00 O ATOM 603 CB PRO A 43 14.407 -22.363 5.029 1.00 0.00 C ATOM 604 CG PRO A 43 14.152 -21.201 4.132 1.00 0.00 C ATOM 605 CD PRO A 43 15.412 -21.010 3.334 1.00 0.00 C ATOM 0 HA PRO A 43 16.048 -23.831 4.839 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.479 -22.871 5.292 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.873 -22.048 5.963 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.301 -21.392 3.478 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.916 -20.307 4.709 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.200 -20.640 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.080 -20.289 3.805 1.00 0.00 H new ATOM 613 N SER A 44 14.410 -25.518 4.116 1.00 0.00 N ATOM 614 CA SER A 44 13.667 -26.624 3.524 1.00 0.00 C ATOM 615 C SER A 44 12.308 -26.788 4.198 1.00 0.00 C ATOM 616 O SER A 44 12.080 -26.273 5.292 1.00 0.00 O ATOM 617 CB SER A 44 14.467 -27.923 3.639 1.00 0.00 C ATOM 618 OG SER A 44 15.488 -27.983 2.658 1.00 0.00 O ATOM 0 H SER A 44 14.819 -25.725 5.027 1.00 0.00 H new ATOM 0 HA SER A 44 13.505 -26.398 2.470 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.909 -27.995 4.633 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.799 -28.776 3.525 1.00 0.00 H new ATOM 0 HG SER A 44 15.985 -28.822 2.754 1.00 0.00 H new ATOM 624 N SER A 45 11.410 -27.510 3.536 1.00 0.00 N ATOM 625 CA SER A 45 10.072 -27.740 4.068 1.00 0.00 C ATOM 626 C SER A 45 9.954 -29.144 4.653 1.00 0.00 C ATOM 627 O SER A 45 9.632 -29.313 5.829 1.00 0.00 O ATOM 628 CB SER A 45 9.023 -27.543 2.971 1.00 0.00 C ATOM 629 OG SER A 45 7.761 -28.043 3.377 1.00 0.00 O ATOM 0 H SER A 45 11.585 -27.946 2.630 1.00 0.00 H new ATOM 0 HA SER A 45 9.895 -27.017 4.864 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.938 -26.483 2.731 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.344 -28.051 2.061 1.00 0.00 H new ATOM 0 HG SER A 45 7.108 -27.904 2.660 1.00 0.00 H new ATOM 635 N GLY A 46 10.216 -30.149 3.823 1.00 0.00 N ATOM 636 CA GLY A 46 10.134 -31.525 4.276 1.00 0.00 C ATOM 637 C GLY A 46 8.713 -32.054 4.269 1.00 0.00 C ATOM 638 O GLY A 46 7.971 -31.789 5.214 1.00 0.00 O ATOM 0 H GLY A 46 10.483 -30.035 2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.755 -32.152 3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.540 -31.597 5.285 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 -1.026 -6.138 -2.888 1.00 0.00 ZN