USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 289 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 Set 1.1: A 28 CYS SG : rot -72:sc= 0.827 USER MOD Set 1.2: A 32 GLN : amide:sc= 0.717 K(o=1.5,f=-1.1) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.156 USER MOD Set 2.2: A 27 GLN : amide:sc= -2.13 K(o=-2,f=-8.8!) 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= -0.0973 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -2.05! (180deg=-3.74!) USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0766) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00922 K(o=-0.0092,f=-0.67) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -32:sc= 0.0675 USER MOD Single : A 39 LYS NZ :NH3+ 166:sc= 0.0289 (180deg=0.00657) 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 2.732 -31.721 -3.281 1.00 0.00 N ATOM 2 CA GLY A 1 3.001 -30.876 -4.431 1.00 0.00 C ATOM 3 C GLY A 1 3.966 -29.752 -4.111 1.00 0.00 C ATOM 4 O GLY A 1 5.120 -29.996 -3.759 1.00 0.00 O ATOM 0 H1 GLY A 1 2.067 -32.474 -3.551 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.620 -32.147 -2.948 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.315 -31.148 -2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.411 -31.484 -5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.064 -30.454 -4.795 1.00 0.00 H new ATOM 8 N SER A 2 3.493 -28.516 -4.234 1.00 0.00 N ATOM 9 CA SER A 2 4.324 -27.349 -3.960 1.00 0.00 C ATOM 10 C SER A 2 3.589 -26.356 -3.065 1.00 0.00 C ATOM 11 O SER A 2 2.370 -26.210 -3.152 1.00 0.00 O ATOM 12 CB SER A 2 4.732 -26.669 -5.269 1.00 0.00 C ATOM 13 OG SER A 2 5.891 -25.873 -5.091 1.00 0.00 O ATOM 0 H SER A 2 2.539 -28.297 -4.521 1.00 0.00 H new ATOM 0 HA SER A 2 5.220 -27.686 -3.439 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.920 -27.425 -6.032 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.912 -26.048 -5.631 1.00 0.00 H new ATOM 0 HG SER A 2 6.132 -25.451 -5.942 1.00 0.00 H new ATOM 19 N SER A 3 4.340 -25.676 -2.205 1.00 0.00 N ATOM 20 CA SER A 3 3.761 -24.699 -1.291 1.00 0.00 C ATOM 21 C SER A 3 2.964 -23.646 -2.054 1.00 0.00 C ATOM 22 O SER A 3 1.869 -23.262 -1.645 1.00 0.00 O ATOM 23 CB SER A 3 4.860 -24.025 -0.467 1.00 0.00 C ATOM 24 OG SER A 3 5.578 -23.085 -1.247 1.00 0.00 O ATOM 0 H SER A 3 5.351 -25.784 -2.122 1.00 0.00 H new ATOM 0 HA SER A 3 3.084 -25.225 -0.618 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.418 -23.525 0.395 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.544 -24.780 -0.081 1.00 0.00 H new ATOM 0 HG SER A 3 6.273 -22.667 -0.697 1.00 0.00 H new ATOM 30 N GLY A 4 3.523 -23.182 -3.168 1.00 0.00 N ATOM 31 CA GLY A 4 2.852 -22.177 -3.972 1.00 0.00 C ATOM 32 C GLY A 4 3.514 -20.817 -3.871 1.00 0.00 C ATOM 33 O GLY A 4 4.447 -20.517 -4.616 1.00 0.00 O ATOM 0 H GLY A 4 4.428 -23.484 -3.528 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.843 -22.497 -5.014 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.813 -22.096 -3.654 1.00 0.00 H new ATOM 37 N SER A 5 3.029 -19.992 -2.949 1.00 0.00 N ATOM 38 CA SER A 5 3.576 -18.654 -2.758 1.00 0.00 C ATOM 39 C SER A 5 4.198 -18.515 -1.372 1.00 0.00 C ATOM 40 O SER A 5 4.051 -19.393 -0.522 1.00 0.00 O ATOM 41 CB SER A 5 2.482 -17.601 -2.946 1.00 0.00 C ATOM 42 OG SER A 5 1.639 -17.533 -1.809 1.00 0.00 O ATOM 0 H SER A 5 2.259 -20.226 -2.323 1.00 0.00 H new ATOM 0 HA SER A 5 4.354 -18.496 -3.505 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.937 -16.627 -3.124 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.889 -17.842 -3.828 1.00 0.00 H new ATOM 0 HG SER A 5 0.949 -16.852 -1.953 1.00 0.00 H new ATOM 48 N SER A 6 4.895 -17.404 -1.151 1.00 0.00 N ATOM 49 CA SER A 6 5.544 -17.151 0.130 1.00 0.00 C ATOM 50 C SER A 6 4.549 -16.590 1.141 1.00 0.00 C ATOM 51 O SER A 6 4.824 -15.597 1.814 1.00 0.00 O ATOM 52 CB SER A 6 6.710 -16.177 -0.050 1.00 0.00 C ATOM 53 OG SER A 6 6.257 -14.919 -0.521 1.00 0.00 O ATOM 0 H SER A 6 5.024 -16.665 -1.842 1.00 0.00 H new ATOM 0 HA SER A 6 5.926 -18.098 0.510 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.229 -16.048 0.899 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.431 -16.594 -0.753 1.00 0.00 H new ATOM 0 HG SER A 6 7.021 -14.314 -0.626 1.00 0.00 H new ATOM 59 N GLY A 7 3.390 -17.234 1.242 1.00 0.00 N ATOM 60 CA GLY A 7 2.371 -16.786 2.172 1.00 0.00 C ATOM 61 C GLY A 7 1.078 -17.565 2.036 1.00 0.00 C ATOM 62 O GLY A 7 1.081 -18.711 1.585 1.00 0.00 O ATOM 0 H GLY A 7 3.139 -18.058 0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.745 -16.884 3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.173 -15.727 2.006 1.00 0.00 H new ATOM 66 N SER A 8 -0.030 -16.944 2.428 1.00 0.00 N ATOM 67 CA SER A 8 -1.335 -17.590 2.353 1.00 0.00 C ATOM 68 C SER A 8 -1.942 -17.428 0.962 1.00 0.00 C ATOM 69 O SER A 8 -2.492 -18.373 0.398 1.00 0.00 O ATOM 70 CB SER A 8 -2.279 -17.004 3.405 1.00 0.00 C ATOM 71 OG SER A 8 -1.752 -17.167 4.710 1.00 0.00 O ATOM 0 H SER A 8 -0.050 -15.995 2.801 1.00 0.00 H new ATOM 0 HA SER A 8 -1.199 -18.653 2.550 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.440 -15.945 3.204 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.251 -17.492 3.338 1.00 0.00 H new ATOM 0 HG SER A 8 -2.373 -16.783 5.364 1.00 0.00 H new ATOM 77 N GLY A 9 -1.837 -16.220 0.415 1.00 0.00 N ATOM 78 CA GLY A 9 -2.380 -15.955 -0.905 1.00 0.00 C ATOM 79 C GLY A 9 -1.749 -14.740 -1.557 1.00 0.00 C ATOM 80 O GLY A 9 -0.585 -14.777 -1.955 1.00 0.00 O ATOM 0 H GLY A 9 -1.386 -15.421 0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.224 -16.827 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.457 -15.805 -0.828 1.00 0.00 H new ATOM 84 N GLU A 10 -2.520 -13.663 -1.669 1.00 0.00 N ATOM 85 CA GLU A 10 -2.029 -12.434 -2.280 1.00 0.00 C ATOM 86 C GLU A 10 -3.019 -11.291 -2.074 1.00 0.00 C ATOM 87 O GLU A 10 -4.070 -11.468 -1.459 1.00 0.00 O ATOM 88 CB GLU A 10 -1.781 -12.645 -3.775 1.00 0.00 C ATOM 89 CG GLU A 10 -3.050 -12.625 -4.611 1.00 0.00 C ATOM 90 CD GLU A 10 -3.957 -13.805 -4.322 1.00 0.00 C ATOM 91 OE1 GLU A 10 -3.442 -14.939 -4.227 1.00 0.00 O ATOM 92 OE2 GLU A 10 -5.181 -13.595 -4.192 1.00 0.00 O ATOM 0 H GLU A 10 -3.486 -13.617 -1.345 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.089 -12.169 -1.797 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.106 -11.869 -4.136 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.276 -13.600 -3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.592 -11.699 -4.419 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.784 -12.626 -5.668 1.00 0.00 H new ATOM 99 N LYS A 11 -2.674 -10.117 -2.593 1.00 0.00 N ATOM 100 CA LYS A 11 -3.531 -8.944 -2.468 1.00 0.00 C ATOM 101 C LYS A 11 -3.891 -8.384 -3.841 1.00 0.00 C ATOM 102 O LYS A 11 -3.246 -8.680 -4.847 1.00 0.00 O ATOM 103 CB LYS A 11 -2.836 -7.866 -1.632 1.00 0.00 C ATOM 104 CG LYS A 11 -3.156 -7.946 -0.150 1.00 0.00 C ATOM 105 CD LYS A 11 -2.101 -7.242 0.687 1.00 0.00 C ATOM 106 CE LYS A 11 -2.514 -7.157 2.149 1.00 0.00 C ATOM 107 NZ LYS A 11 -2.048 -8.339 2.926 1.00 0.00 N ATOM 0 H LYS A 11 -1.807 -9.953 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.450 -9.248 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.758 -7.952 -1.768 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.127 -6.884 -2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.131 -7.496 0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.224 -8.991 0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.154 -7.776 0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.935 -6.238 0.296 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.105 -6.248 2.590 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.599 -7.083 2.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.349 -8.244 3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.459 -9.204 2.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.010 -8.395 2.883 1.00 0.00 H new ATOM 121 N PRO A 12 -4.944 -7.554 -3.885 1.00 0.00 N ATOM 122 CA PRO A 12 -5.411 -6.934 -5.128 1.00 0.00 C ATOM 123 C PRO A 12 -4.438 -5.885 -5.654 1.00 0.00 C ATOM 124 O PRO A 12 -4.503 -5.492 -6.819 1.00 0.00 O ATOM 125 CB PRO A 12 -6.734 -6.280 -4.722 1.00 0.00 C ATOM 126 CG PRO A 12 -6.602 -6.033 -3.259 1.00 0.00 C ATOM 127 CD PRO A 12 -5.758 -7.157 -2.724 1.00 0.00 C ATOM 0 HA PRO A 12 -5.508 -7.661 -5.935 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.900 -5.351 -5.267 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.580 -6.932 -4.939 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.134 -5.068 -3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.579 -6.015 -2.776 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.137 -6.831 -1.890 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.371 -7.982 -2.362 1.00 0.00 H new ATOM 135 N PHE A 13 -3.535 -5.435 -4.789 1.00 0.00 N ATOM 136 CA PHE A 13 -2.548 -4.430 -5.167 1.00 0.00 C ATOM 137 C PHE A 13 -1.369 -4.435 -4.198 1.00 0.00 C ATOM 138 O PHE A 13 -1.526 -4.158 -3.009 1.00 0.00 O ATOM 139 CB PHE A 13 -3.190 -3.041 -5.201 1.00 0.00 C ATOM 140 CG PHE A 13 -4.377 -2.952 -6.115 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.623 -3.394 -5.700 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.249 -2.424 -7.390 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.718 -3.314 -6.540 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.340 -2.341 -8.235 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.576 -2.785 -7.808 1.00 0.00 C ATOM 0 H PHE A 13 -3.466 -5.750 -3.821 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.178 -4.676 -6.163 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.497 -2.767 -4.192 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.443 -2.312 -5.516 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.740 -3.806 -4.709 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.285 -2.073 -7.728 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.683 -3.665 -6.205 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.226 -1.930 -9.227 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.431 -2.719 -8.465 1.00 0.00 H new ATOM 155 N LYS A 14 -0.187 -4.752 -4.716 1.00 0.00 N ATOM 156 CA LYS A 14 1.020 -4.793 -3.900 1.00 0.00 C ATOM 157 C LYS A 14 2.175 -4.085 -4.601 1.00 0.00 C ATOM 158 O LYS A 14 2.220 -4.015 -5.829 1.00 0.00 O ATOM 159 CB LYS A 14 1.406 -6.242 -3.595 1.00 0.00 C ATOM 160 CG LYS A 14 1.167 -7.192 -4.756 1.00 0.00 C ATOM 161 CD LYS A 14 2.397 -7.313 -5.640 1.00 0.00 C ATOM 162 CE LYS A 14 3.285 -8.468 -5.204 1.00 0.00 C ATOM 163 NZ LYS A 14 3.546 -8.444 -3.738 1.00 0.00 N ATOM 0 H LYS A 14 -0.040 -4.984 -5.698 1.00 0.00 H new ATOM 0 HA LYS A 14 0.813 -4.274 -2.964 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.460 -6.278 -3.318 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.837 -6.587 -2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.895 -8.175 -4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.324 -6.838 -5.350 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.089 -7.460 -6.675 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.964 -6.383 -5.605 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.811 -9.412 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.232 -8.422 -5.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.431 -8.952 -3.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.631 -7.459 -3.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.759 -8.905 -3.238 1.00 0.00 H new ATOM 177 N CYS A 15 3.109 -3.563 -3.813 1.00 0.00 N ATOM 178 CA CYS A 15 4.265 -2.862 -4.357 1.00 0.00 C ATOM 179 C CYS A 15 5.046 -3.760 -5.312 1.00 0.00 C ATOM 180 O CYS A 15 5.112 -4.974 -5.124 1.00 0.00 O ATOM 181 CB CYS A 15 5.179 -2.386 -3.226 1.00 0.00 C ATOM 182 SG CYS A 15 6.596 -1.388 -3.784 1.00 0.00 S ATOM 0 H CYS A 15 3.087 -3.613 -2.794 1.00 0.00 H new ATOM 0 HA CYS A 15 3.904 -1.996 -4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.591 -1.799 -2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.552 -3.255 -2.684 1.00 0.00 H new ATOM 187 N GLU A 16 5.636 -3.153 -6.337 1.00 0.00 N ATOM 188 CA GLU A 16 6.412 -3.898 -7.322 1.00 0.00 C ATOM 189 C GLU A 16 7.887 -3.939 -6.934 1.00 0.00 C ATOM 190 O GLU A 16 8.622 -4.836 -7.346 1.00 0.00 O ATOM 191 CB GLU A 16 6.255 -3.269 -8.709 1.00 0.00 C ATOM 192 CG GLU A 16 7.308 -2.219 -9.023 1.00 0.00 C ATOM 193 CD GLU A 16 6.850 -1.234 -10.082 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.688 -1.649 -11.248 1.00 0.00 O ATOM 195 OE2 GLU A 16 6.655 -0.048 -9.743 1.00 0.00 O ATOM 0 H GLU A 16 5.592 -2.148 -6.507 1.00 0.00 H new ATOM 0 HA GLU A 16 6.033 -4.920 -7.349 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.302 -4.055 -9.463 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.267 -2.814 -8.783 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.559 -1.677 -8.111 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.219 -2.713 -9.361 1.00 0.00 H new ATOM 202 N GLU A 17 8.312 -2.962 -6.139 1.00 0.00 N ATOM 203 CA GLU A 17 9.699 -2.886 -5.697 1.00 0.00 C ATOM 204 C GLU A 17 10.027 -4.027 -4.738 1.00 0.00 C ATOM 205 O GLU A 17 10.966 -4.792 -4.962 1.00 0.00 O ATOM 206 CB GLU A 17 9.969 -1.542 -5.019 1.00 0.00 C ATOM 207 CG GLU A 17 10.115 -0.386 -5.995 1.00 0.00 C ATOM 208 CD GLU A 17 11.112 -0.679 -7.099 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.161 -1.289 -6.805 1.00 0.00 O ATOM 210 OE2 GLU A 17 10.844 -0.296 -8.258 1.00 0.00 O ATOM 0 H GLU A 17 7.716 -2.213 -5.788 1.00 0.00 H new ATOM 0 HA GLU A 17 10.339 -2.976 -6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.155 -1.323 -4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.879 -1.621 -4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.144 -0.163 -6.437 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.430 0.505 -5.453 1.00 0.00 H new ATOM 217 N CYS A 18 9.248 -4.135 -3.667 1.00 0.00 N ATOM 218 CA CYS A 18 9.454 -5.180 -2.672 1.00 0.00 C ATOM 219 C CYS A 18 8.330 -6.211 -2.725 1.00 0.00 C ATOM 220 O CYS A 18 8.579 -7.413 -2.795 1.00 0.00 O ATOM 221 CB CYS A 18 9.537 -4.571 -1.271 1.00 0.00 C ATOM 222 SG CYS A 18 8.139 -3.481 -0.850 1.00 0.00 S ATOM 0 H CYS A 18 8.467 -3.510 -3.466 1.00 0.00 H new ATOM 0 HA CYS A 18 10.395 -5.682 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.589 -5.377 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.464 -4.004 -1.187 1.00 0.00 H new ATOM 227 N GLY A 19 7.091 -5.729 -2.689 1.00 0.00 N ATOM 228 CA GLY A 19 5.947 -6.621 -2.734 1.00 0.00 C ATOM 229 C GLY A 19 4.866 -6.227 -1.748 1.00 0.00 C ATOM 230 O GLY A 19 3.816 -6.867 -1.676 1.00 0.00 O ATOM 0 H GLY A 19 6.859 -4.737 -2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.532 -6.624 -3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.275 -7.639 -2.522 1.00 0.00 H new ATOM 234 N LYS A 20 5.121 -5.170 -0.983 1.00 0.00 N ATOM 235 CA LYS A 20 4.162 -4.690 0.005 1.00 0.00 C ATOM 236 C LYS A 20 2.731 -4.931 -0.464 1.00 0.00 C ATOM 237 O LYS A 20 2.440 -4.866 -1.658 1.00 0.00 O ATOM 238 CB LYS A 20 4.378 -3.199 0.273 1.00 0.00 C ATOM 239 CG LYS A 20 3.867 -2.745 1.629 1.00 0.00 C ATOM 240 CD LYS A 20 4.930 -2.893 2.705 1.00 0.00 C ATOM 241 CE LYS A 20 4.310 -3.154 4.069 1.00 0.00 C ATOM 242 NZ LYS A 20 3.777 -4.541 4.180 1.00 0.00 N ATOM 0 H LYS A 20 5.985 -4.629 -1.029 1.00 0.00 H new ATOM 0 HA LYS A 20 4.321 -5.246 0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.443 -2.976 0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.879 -2.622 -0.506 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.551 -1.703 1.569 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.988 -3.329 1.902 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.600 -3.713 2.446 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.536 -1.988 2.747 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.057 -2.989 4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.505 -2.440 4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.598 -4.765 5.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.889 -4.616 3.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.472 -5.212 3.794 1.00 0.00 H new ATOM 256 N GLY A 21 1.841 -5.208 0.484 1.00 0.00 N ATOM 257 CA GLY A 21 0.450 -5.453 0.147 1.00 0.00 C ATOM 258 C GLY A 21 -0.415 -4.221 0.325 1.00 0.00 C ATOM 259 O GLY A 21 -0.096 -3.340 1.124 1.00 0.00 O ATOM 0 H GLY A 21 2.058 -5.267 1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.384 -5.793 -0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.064 -6.258 0.773 1.00 0.00 H new ATOM 263 N PHE A 22 -1.512 -4.157 -0.422 1.00 0.00 N ATOM 264 CA PHE A 22 -2.424 -3.022 -0.345 1.00 0.00 C ATOM 265 C PHE A 22 -3.813 -3.406 -0.846 1.00 0.00 C ATOM 266 O PHE A 22 -3.957 -4.279 -1.703 1.00 0.00 O ATOM 267 CB PHE A 22 -1.882 -1.848 -1.162 1.00 0.00 C ATOM 268 CG PHE A 22 -0.440 -1.535 -0.879 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.073 -0.905 0.299 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.548 -1.871 -1.790 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.253 -0.616 0.563 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.875 -1.585 -1.531 1.00 0.00 C ATOM 273 CZ PHE A 22 2.228 -0.956 -0.354 1.00 0.00 C ATOM 0 H PHE A 22 -1.791 -4.878 -1.088 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.503 -2.722 0.700 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.996 -2.071 -2.223 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.485 -0.963 -0.956 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.831 -0.637 1.019 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.278 -2.362 -2.713 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.526 -0.125 1.485 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.636 -1.854 -2.249 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.264 -0.730 -0.151 1.00 0.00 H new ATOM 283 N TYR A 23 -4.833 -2.749 -0.305 1.00 0.00 N ATOM 284 CA TYR A 23 -6.211 -3.023 -0.694 1.00 0.00 C ATOM 285 C TYR A 23 -6.660 -2.083 -1.809 1.00 0.00 C ATOM 286 O TYR A 23 -7.475 -2.449 -2.657 1.00 0.00 O ATOM 287 CB TYR A 23 -7.141 -2.881 0.512 1.00 0.00 C ATOM 288 CG TYR A 23 -6.877 -3.894 1.603 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.580 -5.216 1.293 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.924 -3.529 2.943 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.338 -6.145 2.287 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.682 -4.451 3.943 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.390 -5.758 3.610 1.00 0.00 C ATOM 294 OH TYR A 23 -6.150 -6.679 4.603 1.00 0.00 O ATOM 0 H TYR A 23 -4.731 -2.023 0.404 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.260 -4.047 -1.065 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.035 -1.878 0.926 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.174 -2.981 0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.538 -5.522 0.258 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.154 -2.507 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -6.109 -7.169 2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.721 -4.151 4.980 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.225 -6.244 5.478 1.00 0.00 H new ATOM 304 N THR A 24 -6.120 -0.868 -1.804 1.00 0.00 N ATOM 305 CA THR A 24 -6.463 0.126 -2.813 1.00 0.00 C ATOM 306 C THR A 24 -5.231 0.562 -3.597 1.00 0.00 C ATOM 307 O THR A 24 -4.138 0.672 -3.042 1.00 0.00 O ATOM 308 CB THR A 24 -7.120 1.366 -2.179 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.847 2.525 -2.974 1.00 0.00 O ATOM 310 CG2 THR A 24 -6.610 1.585 -0.763 1.00 0.00 C ATOM 0 H THR A 24 -5.443 -0.549 -1.111 1.00 0.00 H new ATOM 0 HA THR A 24 -7.174 -0.345 -3.492 1.00 0.00 H new ATOM 0 HB THR A 24 -8.196 1.199 -2.138 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.269 3.309 -2.565 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.088 2.466 -0.336 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.845 0.713 -0.153 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.530 1.733 -0.784 1.00 0.00 H new ATOM 318 N ASN A 25 -5.414 0.810 -4.889 1.00 0.00 N ATOM 319 CA ASN A 25 -4.316 1.235 -5.749 1.00 0.00 C ATOM 320 C ASN A 25 -3.692 2.529 -5.236 1.00 0.00 C ATOM 321 O ASN A 25 -2.485 2.739 -5.356 1.00 0.00 O ATOM 322 CB ASN A 25 -4.809 1.428 -7.184 1.00 0.00 C ATOM 323 CG ASN A 25 -3.677 1.411 -8.193 1.00 0.00 C ATOM 324 OD1 ASN A 25 -2.502 1.432 -7.824 1.00 0.00 O ATOM 325 ND2 ASN A 25 -4.026 1.374 -9.474 1.00 0.00 N ATOM 0 H ASN A 25 -6.313 0.724 -5.364 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.555 0.455 -5.735 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.522 0.641 -7.429 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.343 2.376 -7.257 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.308 1.362 -10.198 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.012 1.358 -9.734 1.00 0.00 H new ATOM 332 N SER A 26 -4.523 3.394 -4.663 1.00 0.00 N ATOM 333 CA SER A 26 -4.055 4.669 -4.133 1.00 0.00 C ATOM 334 C SER A 26 -2.966 4.455 -3.086 1.00 0.00 C ATOM 335 O SER A 26 -1.925 5.110 -3.116 1.00 0.00 O ATOM 336 CB SER A 26 -5.219 5.451 -3.523 1.00 0.00 C ATOM 337 OG SER A 26 -4.820 6.762 -3.161 1.00 0.00 O ATOM 0 H SER A 26 -5.525 3.235 -4.554 1.00 0.00 H new ATOM 0 HA SER A 26 -3.634 5.244 -4.958 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.041 5.502 -4.237 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.593 4.926 -2.644 1.00 0.00 H new ATOM 0 HG SER A 26 -5.583 7.241 -2.775 1.00 0.00 H new ATOM 343 N GLN A 27 -3.217 3.535 -2.160 1.00 0.00 N ATOM 344 CA GLN A 27 -2.259 3.235 -1.102 1.00 0.00 C ATOM 345 C GLN A 27 -0.978 2.643 -1.680 1.00 0.00 C ATOM 346 O GLN A 27 0.124 3.085 -1.353 1.00 0.00 O ATOM 347 CB GLN A 27 -2.872 2.265 -0.091 1.00 0.00 C ATOM 348 CG GLN A 27 -3.607 2.956 1.047 1.00 0.00 C ATOM 349 CD GLN A 27 -4.418 4.148 0.578 1.00 0.00 C ATOM 350 OE1 GLN A 27 -5.052 4.107 -0.477 1.00 0.00 O ATOM 351 NE2 GLN A 27 -4.403 5.220 1.362 1.00 0.00 N ATOM 0 H GLN A 27 -4.075 2.985 -2.121 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.010 4.168 -0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.564 1.602 -0.610 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.082 1.639 0.325 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.269 2.240 1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.885 3.284 1.795 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.864 5.211 2.228 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.931 6.052 1.098 1.00 0.00 H new ATOM 360 N CYS A 28 -1.130 1.642 -2.540 1.00 0.00 N ATOM 361 CA CYS A 28 0.016 0.989 -3.162 1.00 0.00 C ATOM 362 C CYS A 28 1.004 2.019 -3.700 1.00 0.00 C ATOM 363 O CYS A 28 2.217 1.861 -3.563 1.00 0.00 O ATOM 364 CB CYS A 28 -0.447 0.069 -4.293 1.00 0.00 C ATOM 365 SG CYS A 28 0.902 -0.663 -5.249 1.00 0.00 S ATOM 0 H CYS A 28 -2.035 1.265 -2.822 1.00 0.00 H new ATOM 0 HA CYS A 28 0.520 0.393 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.054 -0.731 -3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.090 0.635 -4.967 1.00 0.00 H new ATOM 0 HG CYS A 28 1.457 0.252 -5.987 1.00 0.00 H new ATOM 371 N TYR A 29 0.476 3.073 -4.312 1.00 0.00 N ATOM 372 CA TYR A 29 1.311 4.128 -4.874 1.00 0.00 C ATOM 373 C TYR A 29 1.970 4.948 -3.770 1.00 0.00 C ATOM 374 O TYR A 29 3.160 5.255 -3.834 1.00 0.00 O ATOM 375 CB TYR A 29 0.478 5.041 -5.776 1.00 0.00 C ATOM 376 CG TYR A 29 1.307 5.858 -6.741 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.231 6.787 -6.280 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.166 5.701 -8.114 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.990 7.537 -7.158 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.921 6.445 -9.000 1.00 0.00 C ATOM 381 CZ TYR A 29 2.831 7.362 -8.517 1.00 0.00 C ATOM 382 OH TYR A 29 3.586 8.106 -9.395 1.00 0.00 O ATOM 0 H TYR A 29 -0.526 3.220 -4.432 1.00 0.00 H new ATOM 0 HA TYR A 29 2.094 3.658 -5.469 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.228 4.433 -6.341 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.109 5.716 -5.153 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.358 6.926 -5.217 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.454 4.985 -8.496 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.703 8.256 -6.783 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.799 6.309 -10.065 1.00 0.00 H new ATOM 0 HH TYR A 29 3.354 7.861 -10.315 1.00 0.00 H new ATOM 392 N SER A 30 1.186 5.300 -2.756 1.00 0.00 N ATOM 393 CA SER A 30 1.690 6.088 -1.637 1.00 0.00 C ATOM 394 C SER A 30 3.029 5.543 -1.149 1.00 0.00 C ATOM 395 O SER A 30 3.949 6.304 -0.846 1.00 0.00 O ATOM 396 CB SER A 30 0.679 6.089 -0.489 1.00 0.00 C ATOM 397 OG SER A 30 0.939 7.146 0.419 1.00 0.00 O ATOM 0 H SER A 30 0.199 5.052 -2.686 1.00 0.00 H new ATOM 0 HA SER A 30 1.837 7.111 -1.983 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.330 6.189 -0.889 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.720 5.135 0.037 1.00 0.00 H new ATOM 0 HG SER A 30 0.278 7.126 1.142 1.00 0.00 H new ATOM 403 N HIS A 31 3.131 4.220 -1.075 1.00 0.00 N ATOM 404 CA HIS A 31 4.357 3.571 -0.624 1.00 0.00 C ATOM 405 C HIS A 31 5.350 3.428 -1.774 1.00 0.00 C ATOM 406 O HIS A 31 6.517 3.797 -1.647 1.00 0.00 O ATOM 407 CB HIS A 31 4.044 2.197 -0.031 1.00 0.00 C ATOM 408 CG HIS A 31 5.189 1.235 -0.111 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.955 0.884 0.980 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.695 0.547 -1.161 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.885 0.024 0.604 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.748 -0.198 -0.691 1.00 0.00 N ATOM 0 H HIS A 31 2.379 3.576 -1.322 1.00 0.00 H new ATOM 0 HA HIS A 31 4.808 4.196 0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.754 2.318 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.186 1.772 -0.552 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.824 1.234 1.929 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.337 0.578 -2.179 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.630 -0.422 1.246 1.00 0.00 H new ATOM 420 N GLN A 32 4.878 2.889 -2.893 1.00 0.00 N ATOM 421 CA GLN A 32 5.726 2.696 -4.064 1.00 0.00 C ATOM 422 C GLN A 32 6.619 3.910 -4.295 1.00 0.00 C ATOM 423 O GLN A 32 7.836 3.781 -4.429 1.00 0.00 O ATOM 424 CB GLN A 32 4.868 2.435 -5.303 1.00 0.00 C ATOM 425 CG GLN A 32 4.583 0.962 -5.547 1.00 0.00 C ATOM 426 CD GLN A 32 3.813 0.721 -6.830 1.00 0.00 C ATOM 427 OE1 GLN A 32 2.709 1.234 -7.012 1.00 0.00 O ATOM 428 NE2 GLN A 32 4.394 -0.064 -7.730 1.00 0.00 N ATOM 0 H GLN A 32 3.914 2.578 -3.014 1.00 0.00 H new ATOM 0 HA GLN A 32 6.362 1.830 -3.883 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.922 2.967 -5.198 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.371 2.849 -6.177 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.525 0.415 -5.585 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.016 0.562 -4.707 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.310 -0.469 -7.538 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.924 -0.262 -8.613 1.00 0.00 H new ATOM 437 N ARG A 33 6.007 5.088 -4.343 1.00 0.00 N ATOM 438 CA ARG A 33 6.747 6.326 -4.560 1.00 0.00 C ATOM 439 C ARG A 33 7.869 6.474 -3.538 1.00 0.00 C ATOM 440 O ARG A 33 8.953 6.963 -3.857 1.00 0.00 O ATOM 441 CB ARG A 33 5.805 7.529 -4.478 1.00 0.00 C ATOM 442 CG ARG A 33 5.548 8.005 -3.058 1.00 0.00 C ATOM 443 CD ARG A 33 4.861 9.362 -3.042 1.00 0.00 C ATOM 444 NE ARG A 33 4.047 9.549 -1.844 1.00 0.00 N ATOM 445 CZ ARG A 33 3.690 10.740 -1.376 1.00 0.00 C ATOM 446 NH1 ARG A 33 4.075 11.844 -2.002 1.00 0.00 N ATOM 447 NH2 ARG A 33 2.947 10.828 -0.280 1.00 0.00 N ATOM 0 H ARG A 33 5.000 5.212 -4.235 1.00 0.00 H new ATOM 0 HA ARG A 33 7.189 6.287 -5.556 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.227 8.350 -5.057 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.854 7.268 -4.942 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.929 7.276 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.492 8.067 -2.517 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.613 10.150 -3.096 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.232 9.460 -3.927 1.00 0.00 H new ATOM 0 HE ARG A 33 3.735 8.720 -1.339 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.646 11.780 -2.845 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.800 12.757 -1.641 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.650 9.981 0.204 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.673 11.743 0.079 1.00 0.00 H new ATOM 461 N SER A 34 7.602 6.049 -2.307 1.00 0.00 N ATOM 462 CA SER A 34 8.588 6.139 -1.236 1.00 0.00 C ATOM 463 C SER A 34 9.924 5.548 -1.677 1.00 0.00 C ATOM 464 O SER A 34 10.968 6.190 -1.563 1.00 0.00 O ATOM 465 CB SER A 34 8.083 5.414 0.013 1.00 0.00 C ATOM 466 OG SER A 34 8.835 5.783 1.156 1.00 0.00 O ATOM 0 H SER A 34 6.711 5.639 -2.027 1.00 0.00 H new ATOM 0 HA SER A 34 8.737 7.193 -1.000 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.031 5.650 0.174 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.148 4.336 -0.137 1.00 0.00 H new ATOM 0 HG SER A 34 8.492 5.307 1.941 1.00 0.00 H new ATOM 472 N HIS A 35 9.882 4.318 -2.180 1.00 0.00 N ATOM 473 CA HIS A 35 11.088 3.639 -2.639 1.00 0.00 C ATOM 474 C HIS A 35 12.053 4.625 -3.291 1.00 0.00 C ATOM 475 O HIS A 35 13.159 4.845 -2.797 1.00 0.00 O ATOM 476 CB HIS A 35 10.730 2.529 -3.628 1.00 0.00 C ATOM 477 CG HIS A 35 10.470 1.206 -2.976 1.00 0.00 C ATOM 478 ND1 HIS A 35 11.451 0.474 -2.343 1.00 0.00 N ATOM 479 CD2 HIS A 35 9.330 0.485 -2.860 1.00 0.00 C ATOM 480 CE1 HIS A 35 10.927 -0.641 -1.867 1.00 0.00 C ATOM 481 NE2 HIS A 35 9.641 -0.658 -2.167 1.00 0.00 N ATOM 0 H HIS A 35 9.026 3.772 -2.280 1.00 0.00 H new ATOM 0 HA HIS A 35 11.578 3.198 -1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 35 9.846 2.827 -4.191 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.543 2.417 -4.346 1.00 0.00 H new ATOM 0 HD1 HIS A 35 12.429 0.750 -2.256 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.357 0.758 -3.242 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.460 -1.408 -1.325 1.00 0.00 H new ATOM 489 N SER A 36 11.626 5.216 -4.403 1.00 0.00 N ATOM 490 CA SER A 36 12.454 6.175 -5.124 1.00 0.00 C ATOM 491 C SER A 36 12.508 7.509 -4.386 1.00 0.00 C ATOM 492 O SER A 36 11.586 7.864 -3.654 1.00 0.00 O ATOM 493 CB SER A 36 11.913 6.384 -6.540 1.00 0.00 C ATOM 494 OG SER A 36 10.756 7.202 -6.528 1.00 0.00 O ATOM 0 H SER A 36 10.712 5.047 -4.823 1.00 0.00 H new ATOM 0 HA SER A 36 13.465 5.772 -5.184 1.00 0.00 H new ATOM 0 HB2 SER A 36 12.681 6.844 -7.162 1.00 0.00 H new ATOM 0 HB3 SER A 36 11.676 5.419 -6.988 1.00 0.00 H new ATOM 0 HG SER A 36 10.261 7.056 -5.695 1.00 0.00 H new ATOM 500 N GLY A 37 13.598 8.245 -4.586 1.00 0.00 N ATOM 501 CA GLY A 37 13.753 9.532 -3.933 1.00 0.00 C ATOM 502 C GLY A 37 14.895 9.542 -2.936 1.00 0.00 C ATOM 503 O GLY A 37 16.045 9.783 -3.303 1.00 0.00 O ATOM 0 H GLY A 37 14.375 7.973 -5.188 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.926 10.300 -4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.826 9.791 -3.422 1.00 0.00 H new ATOM 507 N GLU A 38 14.578 9.281 -1.672 1.00 0.00 N ATOM 508 CA GLU A 38 15.587 9.264 -0.620 1.00 0.00 C ATOM 509 C GLU A 38 16.009 7.834 -0.294 1.00 0.00 C ATOM 510 O GLU A 38 15.173 6.935 -0.194 1.00 0.00 O ATOM 511 CB GLU A 38 15.054 9.950 0.640 1.00 0.00 C ATOM 512 CG GLU A 38 14.017 9.128 1.388 1.00 0.00 C ATOM 513 CD GLU A 38 12.698 9.038 0.646 1.00 0.00 C ATOM 514 OE1 GLU A 38 12.302 10.042 0.017 1.00 0.00 O ATOM 515 OE2 GLU A 38 12.060 7.966 0.696 1.00 0.00 O ATOM 0 H GLU A 38 13.631 9.079 -1.352 1.00 0.00 H new ATOM 0 HA GLU A 38 16.460 9.809 -0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.888 10.162 1.309 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.615 10.909 0.364 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.406 8.123 1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.848 9.570 2.370 1.00 0.00 H new ATOM 522 N LYS A 39 17.312 7.631 -0.130 1.00 0.00 N ATOM 523 CA LYS A 39 17.847 6.312 0.185 1.00 0.00 C ATOM 524 C LYS A 39 18.954 6.410 1.231 1.00 0.00 C ATOM 525 O LYS A 39 19.789 7.314 1.203 1.00 0.00 O ATOM 526 CB LYS A 39 18.385 5.641 -1.081 1.00 0.00 C ATOM 527 CG LYS A 39 17.295 5.159 -2.023 1.00 0.00 C ATOM 528 CD LYS A 39 16.804 6.277 -2.927 1.00 0.00 C ATOM 529 CE LYS A 39 17.636 6.373 -4.197 1.00 0.00 C ATOM 530 NZ LYS A 39 16.986 7.235 -5.222 1.00 0.00 N ATOM 0 H LYS A 39 18.017 8.364 -0.210 1.00 0.00 H new ATOM 0 HA LYS A 39 17.037 5.707 0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.027 6.345 -1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 39 19.009 4.794 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.675 4.339 -2.631 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.460 4.765 -1.443 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.760 6.104 -3.187 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.846 7.225 -2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.621 6.774 -3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.790 5.375 -4.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.674 7.469 -5.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.181 6.728 -5.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.648 8.111 -4.775 1.00 0.00 H new ATOM 544 N PRO A 40 18.963 5.457 2.175 1.00 0.00 N ATOM 545 CA PRO A 40 19.963 5.413 3.245 1.00 0.00 C ATOM 546 C PRO A 40 21.351 5.051 2.728 1.00 0.00 C ATOM 547 O PRO A 40 21.552 4.890 1.524 1.00 0.00 O ATOM 548 CB PRO A 40 19.438 4.318 4.177 1.00 0.00 C ATOM 549 CG PRO A 40 18.608 3.443 3.303 1.00 0.00 C ATOM 550 CD PRO A 40 17.998 4.349 2.269 1.00 0.00 C ATOM 0 HA PRO A 40 20.084 6.382 3.729 1.00 0.00 H new ATOM 0 HB2 PRO A 40 20.256 3.760 4.633 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.847 4.740 4.990 1.00 0.00 H new ATOM 0 HG2 PRO A 40 19.217 2.670 2.834 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.836 2.934 3.880 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.875 3.841 1.312 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.012 4.700 2.573 1.00 0.00 H new ATOM 558 N SER A 41 22.305 4.924 3.644 1.00 0.00 N ATOM 559 CA SER A 41 23.675 4.584 3.280 1.00 0.00 C ATOM 560 C SER A 41 23.797 3.100 2.946 1.00 0.00 C ATOM 561 O SER A 41 23.418 2.241 3.741 1.00 0.00 O ATOM 562 CB SER A 41 24.633 4.943 4.418 1.00 0.00 C ATOM 563 OG SER A 41 24.467 6.292 4.818 1.00 0.00 O ATOM 0 H SER A 41 22.154 5.052 4.645 1.00 0.00 H new ATOM 0 HA SER A 41 23.942 5.161 2.395 1.00 0.00 H new ATOM 0 HB2 SER A 41 24.456 4.284 5.268 1.00 0.00 H new ATOM 0 HB3 SER A 41 25.662 4.780 4.097 1.00 0.00 H new ATOM 0 HG SER A 41 25.089 6.496 5.547 1.00 0.00 H new ATOM 569 N GLY A 42 24.327 2.807 1.763 1.00 0.00 N ATOM 570 CA GLY A 42 24.489 1.427 1.344 1.00 0.00 C ATOM 571 C GLY A 42 25.941 1.060 1.107 1.00 0.00 C ATOM 572 O GLY A 42 26.810 1.923 0.984 1.00 0.00 O ATOM 0 H GLY A 42 24.647 3.500 1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 42 24.070 0.768 2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.921 1.259 0.429 1.00 0.00 H new ATOM 576 N PRO A 43 26.220 -0.250 1.042 1.00 0.00 N ATOM 577 CA PRO A 43 27.577 -0.760 0.820 1.00 0.00 C ATOM 578 C PRO A 43 28.075 -0.484 -0.595 1.00 0.00 C ATOM 579 O PRO A 43 27.659 -1.140 -1.549 1.00 0.00 O ATOM 580 CB PRO A 43 27.432 -2.267 1.051 1.00 0.00 C ATOM 581 CG PRO A 43 26.000 -2.558 0.759 1.00 0.00 C ATOM 582 CD PRO A 43 25.234 -1.335 1.180 1.00 0.00 C ATOM 0 HA PRO A 43 28.305 -0.282 1.476 1.00 0.00 H new ATOM 0 HB2 PRO A 43 28.093 -2.834 0.395 1.00 0.00 H new ATOM 0 HB3 PRO A 43 27.690 -2.537 2.075 1.00 0.00 H new ATOM 0 HG2 PRO A 43 25.852 -2.765 -0.301 1.00 0.00 H new ATOM 0 HG3 PRO A 43 25.661 -3.438 1.306 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.363 -1.169 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.872 -1.421 2.204 1.00 0.00 H new ATOM 590 N SER A 44 28.969 0.491 -0.722 1.00 0.00 N ATOM 591 CA SER A 44 29.523 0.857 -2.021 1.00 0.00 C ATOM 592 C SER A 44 30.646 -0.095 -2.420 1.00 0.00 C ATOM 593 O SER A 44 31.701 0.334 -2.888 1.00 0.00 O ATOM 594 CB SER A 44 30.044 2.295 -1.990 1.00 0.00 C ATOM 595 OG SER A 44 28.984 3.224 -2.139 1.00 0.00 O ATOM 0 H SER A 44 29.326 1.042 0.059 1.00 0.00 H new ATOM 0 HA SER A 44 28.727 0.783 -2.762 1.00 0.00 H new ATOM 0 HB2 SER A 44 30.562 2.477 -1.049 1.00 0.00 H new ATOM 0 HB3 SER A 44 30.773 2.439 -2.788 1.00 0.00 H new ATOM 0 HG SER A 44 29.342 4.136 -2.114 1.00 0.00 H new ATOM 601 N SER A 45 30.412 -1.390 -2.231 1.00 0.00 N ATOM 602 CA SER A 45 31.404 -2.403 -2.567 1.00 0.00 C ATOM 603 C SER A 45 31.618 -2.475 -4.076 1.00 0.00 C ATOM 604 O SER A 45 32.748 -2.585 -4.550 1.00 0.00 O ATOM 605 CB SER A 45 30.968 -3.770 -2.037 1.00 0.00 C ATOM 606 OG SER A 45 31.897 -4.778 -2.399 1.00 0.00 O ATOM 0 H SER A 45 29.543 -1.762 -1.847 1.00 0.00 H new ATOM 0 HA SER A 45 32.347 -2.123 -2.097 1.00 0.00 H new ATOM 0 HB2 SER A 45 30.875 -3.730 -0.952 1.00 0.00 H new ATOM 0 HB3 SER A 45 29.983 -4.020 -2.432 1.00 0.00 H new ATOM 0 HG SER A 45 31.596 -5.642 -2.047 1.00 0.00 H new ATOM 612 N GLY A 46 30.522 -2.412 -4.826 1.00 0.00 N ATOM 613 CA GLY A 46 30.609 -2.471 -6.274 1.00 0.00 C ATOM 614 C GLY A 46 30.675 -3.894 -6.793 1.00 0.00 C ATOM 615 O GLY A 46 29.641 -4.441 -7.173 1.00 0.00 O ATOM 0 H GLY A 46 29.575 -2.321 -4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 46 29.744 -1.969 -6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 46 31.493 -1.926 -6.604 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 181 7.964 -1.481 -1.824 1.00 0.00 ZN