USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc=-0.000172 USER MOD Single : A 11 ASN : amide:sc= -0.711 K(o=-0.71,f=-1.2) USER MOD Single : A 16 SER OG : rot -33:sc= 0.547 USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -0.0607 (180deg=-0.41) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.117 K(o=-0.12,f=-3.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.848 K(o=-0.85,f=-1.6!) USER MOD Single : A 32 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.037) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -59:sc= 1.05 USER MOD Single : A 41 SER OG : rot 47:sc= 0.607 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 -1.404 -34.409 -7.982 1.00 0.00 N ATOM 2 CA GLY A 1 -2.277 -33.501 -7.261 1.00 0.00 C ATOM 3 C GLY A 1 -1.878 -32.050 -7.438 1.00 0.00 C ATOM 4 O GLY A 1 -1.795 -31.554 -8.561 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.719 -35.388 -7.829 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.438 -34.189 -8.998 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.429 -34.301 -7.637 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.302 -33.637 -7.606 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.261 -33.752 -6.200 1.00 0.00 H new ATOM 8 N SER A 2 -1.631 -31.366 -6.325 1.00 0.00 N ATOM 9 CA SER A 2 -1.243 -29.960 -6.362 1.00 0.00 C ATOM 10 C SER A 2 -0.203 -29.655 -5.288 1.00 0.00 C ATOM 11 O SER A 2 -0.126 -30.344 -4.270 1.00 0.00 O ATOM 12 CB SER A 2 -2.470 -29.066 -6.169 1.00 0.00 C ATOM 13 OG SER A 2 -2.310 -27.830 -6.842 1.00 0.00 O ATOM 0 H SER A 2 -1.693 -31.762 -5.387 1.00 0.00 H new ATOM 0 HA SER A 2 -0.803 -29.755 -7.338 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.358 -29.576 -6.544 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.630 -28.887 -5.106 1.00 0.00 H new ATOM 0 HG SER A 2 -3.108 -27.277 -6.705 1.00 0.00 H new ATOM 19 N SER A 3 0.594 -28.618 -5.523 1.00 0.00 N ATOM 20 CA SER A 3 1.632 -28.223 -4.578 1.00 0.00 C ATOM 21 C SER A 3 1.118 -27.149 -3.624 1.00 0.00 C ATOM 22 O SER A 3 1.061 -25.971 -3.970 1.00 0.00 O ATOM 23 CB SER A 3 2.864 -27.709 -5.327 1.00 0.00 C ATOM 24 OG SER A 3 3.774 -27.081 -4.441 1.00 0.00 O ATOM 0 H SER A 3 0.541 -28.036 -6.359 1.00 0.00 H new ATOM 0 HA SER A 3 1.910 -29.100 -3.994 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.358 -28.538 -5.833 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.556 -27.003 -6.098 1.00 0.00 H new ATOM 0 HG SER A 3 4.553 -26.763 -4.943 1.00 0.00 H new ATOM 30 N GLY A 4 0.745 -27.568 -2.418 1.00 0.00 N ATOM 31 CA GLY A 4 0.241 -26.631 -1.431 1.00 0.00 C ATOM 32 C GLY A 4 -1.024 -25.933 -1.888 1.00 0.00 C ATOM 33 O GLY A 4 -1.315 -25.880 -3.083 1.00 0.00 O ATOM 0 H GLY A 4 0.783 -28.539 -2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.044 -27.161 -0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.007 -25.885 -1.218 1.00 0.00 H new ATOM 37 N SER A 5 -1.780 -25.396 -0.935 1.00 0.00 N ATOM 38 CA SER A 5 -3.024 -24.702 -1.246 1.00 0.00 C ATOM 39 C SER A 5 -3.499 -23.877 -0.054 1.00 0.00 C ATOM 40 O SER A 5 -3.442 -24.328 1.090 1.00 0.00 O ATOM 41 CB SER A 5 -4.106 -25.707 -1.649 1.00 0.00 C ATOM 42 OG SER A 5 -4.241 -26.728 -0.676 1.00 0.00 O ATOM 0 H SER A 5 -1.552 -25.428 0.059 1.00 0.00 H new ATOM 0 HA SER A 5 -2.836 -24.027 -2.081 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.058 -25.191 -1.774 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.855 -26.150 -2.613 1.00 0.00 H new ATOM 0 HG SER A 5 -4.939 -27.356 -0.956 1.00 0.00 H new ATOM 48 N SER A 6 -3.967 -22.664 -0.331 1.00 0.00 N ATOM 49 CA SER A 6 -4.448 -21.773 0.718 1.00 0.00 C ATOM 50 C SER A 6 -5.926 -21.449 0.520 1.00 0.00 C ATOM 51 O SER A 6 -6.337 -20.293 0.615 1.00 0.00 O ATOM 52 CB SER A 6 -3.629 -20.481 0.734 1.00 0.00 C ATOM 53 OG SER A 6 -2.378 -20.678 1.371 1.00 0.00 O ATOM 0 H SER A 6 -4.023 -22.276 -1.273 1.00 0.00 H new ATOM 0 HA SER A 6 -4.330 -22.282 1.675 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.470 -20.135 -0.287 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.186 -19.700 1.252 1.00 0.00 H new ATOM 0 HG SER A 6 -1.873 -19.838 1.367 1.00 0.00 H new ATOM 59 N GLY A 7 -6.719 -22.479 0.246 1.00 0.00 N ATOM 60 CA GLY A 7 -8.142 -22.285 0.038 1.00 0.00 C ATOM 61 C GLY A 7 -8.453 -20.975 -0.658 1.00 0.00 C ATOM 62 O GLY A 7 -8.196 -20.821 -1.852 1.00 0.00 O ATOM 0 H GLY A 7 -6.402 -23.445 0.164 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.535 -23.110 -0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.654 -22.312 1.000 1.00 0.00 H new ATOM 66 N THR A 8 -9.011 -20.027 0.090 1.00 0.00 N ATOM 67 CA THR A 8 -9.361 -18.725 -0.463 1.00 0.00 C ATOM 68 C THR A 8 -9.077 -17.609 0.536 1.00 0.00 C ATOM 69 O THR A 8 -9.129 -17.820 1.747 1.00 0.00 O ATOM 70 CB THR A 8 -10.845 -18.668 -0.872 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.147 -17.389 -1.441 1.00 0.00 O ATOM 72 CG2 THR A 8 -11.746 -18.921 0.327 1.00 0.00 C ATOM 0 H THR A 8 -9.230 -20.137 1.080 1.00 0.00 H new ATOM 0 HA THR A 8 -8.743 -18.582 -1.349 1.00 0.00 H new ATOM 0 HB THR A 8 -11.026 -19.447 -1.613 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.092 -17.361 -1.700 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.789 -18.876 0.014 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.533 -19.907 0.740 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.562 -18.162 1.087 1.00 0.00 H new ATOM 80 N GLY A 9 -8.778 -16.421 0.021 1.00 0.00 N ATOM 81 CA GLY A 9 -8.491 -15.289 0.883 1.00 0.00 C ATOM 82 C GLY A 9 -8.861 -13.965 0.244 1.00 0.00 C ATOM 83 O GLY A 9 -9.091 -13.895 -0.963 1.00 0.00 O ATOM 0 H GLY A 9 -8.729 -16.222 -0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.037 -15.402 1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.430 -15.285 1.131 1.00 0.00 H new ATOM 87 N GLU A 10 -8.920 -12.914 1.055 1.00 0.00 N ATOM 88 CA GLU A 10 -9.267 -11.587 0.561 1.00 0.00 C ATOM 89 C GLU A 10 -8.587 -10.502 1.392 1.00 0.00 C ATOM 90 O GLU A 10 -8.287 -10.703 2.568 1.00 0.00 O ATOM 91 CB GLU A 10 -10.784 -11.389 0.588 1.00 0.00 C ATOM 92 CG GLU A 10 -11.355 -11.252 1.989 1.00 0.00 C ATOM 93 CD GLU A 10 -12.871 -11.205 2.000 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.454 -10.629 1.057 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.474 -11.745 2.951 1.00 0.00 O ATOM 0 H GLU A 10 -8.732 -12.956 2.057 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.915 -11.507 -0.468 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.036 -10.498 0.013 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.261 -12.234 0.091 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.017 -12.090 2.598 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.964 -10.345 2.449 1.00 0.00 H new ATOM 102 N ASN A 11 -8.347 -9.352 0.770 1.00 0.00 N ATOM 103 CA ASN A 11 -7.701 -8.235 1.450 1.00 0.00 C ATOM 104 C ASN A 11 -8.078 -6.909 0.797 1.00 0.00 C ATOM 105 O ASN A 11 -8.072 -6.768 -0.426 1.00 0.00 O ATOM 106 CB ASN A 11 -6.182 -8.411 1.434 1.00 0.00 C ATOM 107 CG ASN A 11 -5.642 -8.656 0.038 1.00 0.00 C ATOM 108 OD1 ASN A 11 -5.938 -9.676 -0.584 1.00 0.00 O ATOM 109 ND2 ASN A 11 -4.846 -7.718 -0.461 1.00 0.00 N ATOM 0 H ASN A 11 -8.590 -9.169 -0.204 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.047 -8.222 2.483 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.712 -7.521 1.851 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.909 -9.247 2.078 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.453 -7.827 -1.396 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.627 -6.888 0.090 1.00 0.00 H new ATOM 116 N PRO A 12 -8.413 -5.913 1.630 1.00 0.00 N ATOM 117 CA PRO A 12 -8.798 -4.580 1.156 1.00 0.00 C ATOM 118 C PRO A 12 -7.621 -3.816 0.559 1.00 0.00 C ATOM 119 O PRO A 12 -7.347 -3.915 -0.637 1.00 0.00 O ATOM 120 CB PRO A 12 -9.299 -3.884 2.424 1.00 0.00 C ATOM 121 CG PRO A 12 -8.603 -4.583 3.541 1.00 0.00 C ATOM 122 CD PRO A 12 -8.442 -6.011 3.099 1.00 0.00 C ATOM 0 HA PRO A 12 -9.540 -4.629 0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.060 -2.821 2.413 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.382 -3.966 2.519 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.635 -4.126 3.744 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.184 -4.522 4.461 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.525 -6.452 3.490 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.267 -6.634 3.444 1.00 0.00 H new ATOM 130 N PHE A 13 -6.929 -3.053 1.399 1.00 0.00 N ATOM 131 CA PHE A 13 -5.782 -2.271 0.952 1.00 0.00 C ATOM 132 C PHE A 13 -4.499 -2.759 1.619 1.00 0.00 C ATOM 133 O PHE A 13 -4.503 -3.150 2.786 1.00 0.00 O ATOM 134 CB PHE A 13 -5.998 -0.788 1.261 1.00 0.00 C ATOM 135 CG PHE A 13 -7.017 -0.133 0.373 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.660 0.346 -0.877 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.332 0.003 0.788 1.00 0.00 C ATOM 138 CE1 PHE A 13 -7.596 0.949 -1.696 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.272 0.606 -0.026 1.00 0.00 C ATOM 140 CZ PHE A 13 -8.903 1.079 -1.270 1.00 0.00 C ATOM 0 H PHE A 13 -7.142 -2.960 2.392 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.683 -2.400 -0.126 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.312 -0.683 2.300 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.049 -0.262 1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.639 0.247 -1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.626 -0.367 1.759 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.305 1.318 -2.668 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.293 0.707 0.310 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.636 1.550 -1.909 1.00 0.00 H new ATOM 150 N ILE A 14 -3.403 -2.734 0.868 1.00 0.00 N ATOM 151 CA ILE A 14 -2.113 -3.173 1.384 1.00 0.00 C ATOM 152 C ILE A 14 -0.996 -2.231 0.948 1.00 0.00 C ATOM 153 O ILE A 14 -1.106 -1.551 -0.072 1.00 0.00 O ATOM 154 CB ILE A 14 -1.776 -4.601 0.917 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.906 -5.563 1.290 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.459 -5.061 1.526 1.00 0.00 C ATOM 157 CD1 ILE A 14 -3.015 -5.820 2.777 1.00 0.00 C ATOM 0 H ILE A 14 -3.383 -2.414 -0.100 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.189 -3.163 2.471 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.670 -4.597 -0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.851 -5.157 0.929 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.749 -6.511 0.776 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.235 -6.072 1.186 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.340 -4.388 1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.538 -5.053 2.613 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.837 -6.510 2.968 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.084 -6.255 3.140 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.203 -4.880 3.296 1.00 0.00 H new ATOM 169 N CYS A 15 0.079 -2.196 1.728 1.00 0.00 N ATOM 170 CA CYS A 15 1.218 -1.339 1.422 1.00 0.00 C ATOM 171 C CYS A 15 2.336 -2.136 0.756 1.00 0.00 C ATOM 172 O CYS A 15 2.893 -3.059 1.350 1.00 0.00 O ATOM 173 CB CYS A 15 1.740 -0.676 2.699 1.00 0.00 C ATOM 174 SG CYS A 15 2.808 0.771 2.402 1.00 0.00 S ATOM 0 H CYS A 15 0.185 -2.751 2.577 1.00 0.00 H new ATOM 0 HA CYS A 15 0.884 -0.567 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.891 -0.368 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.297 -1.413 3.277 1.00 0.00 H new ATOM 179 N SER A 16 2.659 -1.771 -0.481 1.00 0.00 N ATOM 180 CA SER A 16 3.707 -2.454 -1.230 1.00 0.00 C ATOM 181 C SER A 16 5.085 -2.108 -0.673 1.00 0.00 C ATOM 182 O SER A 16 6.103 -2.598 -1.160 1.00 0.00 O ATOM 183 CB SER A 16 3.634 -2.077 -2.711 1.00 0.00 C ATOM 184 OG SER A 16 4.575 -2.814 -3.472 1.00 0.00 O ATOM 0 H SER A 16 2.210 -1.006 -0.985 1.00 0.00 H new ATOM 0 HA SER A 16 3.551 -3.528 -1.128 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.629 -2.266 -3.088 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.823 -1.010 -2.828 1.00 0.00 H new ATOM 0 HG SER A 16 5.373 -2.983 -2.930 1.00 0.00 H new ATOM 190 N GLU A 17 5.108 -1.261 0.351 1.00 0.00 N ATOM 191 CA GLU A 17 6.360 -0.848 0.973 1.00 0.00 C ATOM 192 C GLU A 17 6.703 -1.751 2.155 1.00 0.00 C ATOM 193 O GLU A 17 7.831 -2.229 2.279 1.00 0.00 O ATOM 194 CB GLU A 17 6.270 0.607 1.438 1.00 0.00 C ATOM 195 CG GLU A 17 6.209 1.607 0.296 1.00 0.00 C ATOM 196 CD GLU A 17 7.542 1.769 -0.410 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.588 1.634 0.258 1.00 0.00 O ATOM 198 OE2 GLU A 17 7.538 2.030 -1.631 1.00 0.00 O ATOM 0 H GLU A 17 4.274 -0.847 0.767 1.00 0.00 H new ATOM 0 HA GLU A 17 7.152 -0.935 0.229 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.384 0.726 2.062 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.134 0.834 2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.457 1.285 -0.425 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.887 2.574 0.682 1.00 0.00 H new ATOM 205 N CYS A 18 5.722 -1.978 3.022 1.00 0.00 N ATOM 206 CA CYS A 18 5.918 -2.821 4.195 1.00 0.00 C ATOM 207 C CYS A 18 4.985 -4.029 4.159 1.00 0.00 C ATOM 208 O CYS A 18 5.423 -5.169 4.306 1.00 0.00 O ATOM 209 CB CYS A 18 5.678 -2.016 5.474 1.00 0.00 C ATOM 210 SG CYS A 18 4.114 -1.083 5.482 1.00 0.00 S ATOM 0 H CYS A 18 4.783 -1.590 2.934 1.00 0.00 H new ATOM 0 HA CYS A 18 6.948 -3.178 4.186 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.687 -2.696 6.326 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.505 -1.320 5.613 1.00 0.00 H new ATOM 215 N GLY A 19 3.697 -3.769 3.962 1.00 0.00 N ATOM 216 CA GLY A 19 2.722 -4.843 3.910 1.00 0.00 C ATOM 217 C GLY A 19 1.653 -4.708 4.975 1.00 0.00 C ATOM 218 O GLY A 19 1.161 -5.706 5.502 1.00 0.00 O ATOM 0 H GLY A 19 3.311 -2.833 3.837 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.251 -4.855 2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.232 -5.799 4.031 1.00 0.00 H new ATOM 222 N LYS A 20 1.292 -3.470 5.296 1.00 0.00 N ATOM 223 CA LYS A 20 0.274 -3.207 6.306 1.00 0.00 C ATOM 224 C LYS A 20 -1.120 -3.215 5.689 1.00 0.00 C ATOM 225 O LYS A 20 -1.270 -3.167 4.467 1.00 0.00 O ATOM 226 CB LYS A 20 0.536 -1.860 6.984 1.00 0.00 C ATOM 227 CG LYS A 20 -0.001 -1.778 8.403 1.00 0.00 C ATOM 228 CD LYS A 20 0.603 -0.608 9.161 1.00 0.00 C ATOM 229 CE LYS A 20 1.995 -0.939 9.679 1.00 0.00 C ATOM 230 NZ LYS A 20 1.959 -1.989 10.734 1.00 0.00 N ATOM 0 H LYS A 20 1.690 -2.633 4.871 1.00 0.00 H new ATOM 0 HA LYS A 20 0.325 -3.999 7.053 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.610 -1.673 7.000 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.084 -1.068 6.387 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.086 -1.675 8.377 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.218 -2.706 8.930 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.654 0.263 8.508 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.044 -0.342 9.997 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.620 -1.277 8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.457 -0.037 10.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.829 -1.941 11.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.135 -1.835 11.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.888 -2.926 10.289 1.00 0.00 H new ATOM 244 N VAL A 21 -2.140 -3.274 6.540 1.00 0.00 N ATOM 245 CA VAL A 21 -3.522 -3.285 6.078 1.00 0.00 C ATOM 246 C VAL A 21 -4.285 -2.071 6.595 1.00 0.00 C ATOM 247 O VAL A 21 -4.345 -1.829 7.801 1.00 0.00 O ATOM 248 CB VAL A 21 -4.253 -4.565 6.525 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.595 -4.688 5.819 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.390 -5.790 6.264 1.00 0.00 C ATOM 0 H VAL A 21 -2.034 -3.315 7.554 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.491 -3.254 4.989 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.438 -4.501 7.597 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.097 -5.598 6.147 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.214 -3.824 6.062 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.437 -4.730 4.741 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.922 -6.685 6.586 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.172 -5.861 5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.457 -5.703 6.820 1.00 0.00 H new ATOM 260 N PHE A 22 -4.866 -1.308 5.675 1.00 0.00 N ATOM 261 CA PHE A 22 -5.625 -0.117 6.037 1.00 0.00 C ATOM 262 C PHE A 22 -7.076 -0.236 5.579 1.00 0.00 C ATOM 263 O PHE A 22 -7.351 -0.626 4.444 1.00 0.00 O ATOM 264 CB PHE A 22 -4.985 1.129 5.422 1.00 0.00 C ATOM 265 CG PHE A 22 -3.542 1.310 5.799 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.539 0.694 5.068 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.189 2.095 6.884 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.211 0.858 5.413 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.862 2.263 7.234 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.872 1.645 6.497 1.00 0.00 C ATOM 0 H PHE A 22 -4.826 -1.494 4.673 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.612 -0.025 7.123 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.064 1.070 4.336 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.547 2.009 5.735 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.798 0.079 4.219 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.959 2.582 7.464 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.439 0.371 4.836 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.600 2.877 8.083 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.165 1.776 6.767 1.00 0.00 H new ATOM 280 N THR A 23 -8.002 0.102 6.471 1.00 0.00 N ATOM 281 CA THR A 23 -9.424 0.032 6.161 1.00 0.00 C ATOM 282 C THR A 23 -9.809 1.069 5.111 1.00 0.00 C ATOM 283 O THR A 23 -10.584 0.783 4.198 1.00 0.00 O ATOM 284 CB THR A 23 -10.285 0.248 7.419 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.764 -0.523 8.508 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.731 -0.145 7.159 1.00 0.00 C ATOM 0 H THR A 23 -7.792 0.427 7.415 1.00 0.00 H new ATOM 0 HA THR A 23 -9.613 -0.967 5.768 1.00 0.00 H new ATOM 0 HB THR A 23 -10.254 1.307 7.676 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.316 -0.379 9.305 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.320 0.016 8.062 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.134 0.464 6.350 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.777 -1.197 6.879 1.00 0.00 H new ATOM 294 N HIS A 24 -9.263 2.273 5.248 1.00 0.00 N ATOM 295 CA HIS A 24 -9.550 3.353 4.309 1.00 0.00 C ATOM 296 C HIS A 24 -8.305 3.719 3.506 1.00 0.00 C ATOM 297 O HIS A 24 -7.272 4.077 4.072 1.00 0.00 O ATOM 298 CB HIS A 24 -10.069 4.582 5.056 1.00 0.00 C ATOM 299 CG HIS A 24 -11.014 5.418 4.250 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.594 6.398 3.375 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.366 5.415 4.187 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.646 6.962 2.811 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.734 6.384 3.287 1.00 0.00 N ATOM 0 H HIS A 24 -8.620 2.526 5.999 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.318 3.006 3.618 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.571 4.258 5.968 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.222 5.197 5.360 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -13.032 4.770 4.742 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.621 7.760 2.084 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.692 6.619 3.028 1.00 0.00 H new ATOM 311 N LYS A 25 -8.411 3.626 2.185 1.00 0.00 N ATOM 312 CA LYS A 25 -7.295 3.947 1.303 1.00 0.00 C ATOM 313 C LYS A 25 -6.572 5.204 1.777 1.00 0.00 C ATOM 314 O LYS A 25 -5.342 5.258 1.790 1.00 0.00 O ATOM 315 CB LYS A 25 -7.791 4.141 -0.131 1.00 0.00 C ATOM 316 CG LYS A 25 -8.871 5.201 -0.263 1.00 0.00 C ATOM 317 CD LYS A 25 -9.725 4.976 -1.499 1.00 0.00 C ATOM 318 CE LYS A 25 -9.107 5.623 -2.729 1.00 0.00 C ATOM 319 NZ LYS A 25 -9.965 5.454 -3.935 1.00 0.00 N ATOM 0 H LYS A 25 -9.259 3.331 1.701 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.593 3.114 1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.947 4.413 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.177 3.193 -0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.504 5.190 0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.410 6.187 -0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.844 3.906 -1.670 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.722 5.385 -1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.950 6.685 -2.541 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.127 5.185 -2.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.509 5.909 -4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.094 4.441 -4.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.892 5.895 -3.766 1.00 0.00 H new ATOM 333 N THR A 26 -7.344 6.214 2.166 1.00 0.00 N ATOM 334 CA THR A 26 -6.777 7.471 2.640 1.00 0.00 C ATOM 335 C THR A 26 -5.686 7.225 3.675 1.00 0.00 C ATOM 336 O THR A 26 -4.651 7.891 3.670 1.00 0.00 O ATOM 337 CB THR A 26 -7.859 8.377 3.257 1.00 0.00 C ATOM 338 OG1 THR A 26 -7.456 9.749 3.171 1.00 0.00 O ATOM 339 CG2 THR A 26 -8.111 8.008 4.711 1.00 0.00 C ATOM 0 H THR A 26 -8.364 6.186 2.162 1.00 0.00 H new ATOM 0 HA THR A 26 -6.346 7.971 1.773 1.00 0.00 H new ATOM 0 HB THR A 26 -8.783 8.234 2.697 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.150 10.319 3.564 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.879 8.662 5.124 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.446 6.972 4.771 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.189 8.125 5.281 1.00 0.00 H new ATOM 347 N ASN A 27 -5.923 6.264 4.563 1.00 0.00 N ATOM 348 CA ASN A 27 -4.959 5.931 5.605 1.00 0.00 C ATOM 349 C ASN A 27 -3.705 5.301 5.004 1.00 0.00 C ATOM 350 O ASN A 27 -2.601 5.475 5.522 1.00 0.00 O ATOM 351 CB ASN A 27 -5.586 4.976 6.622 1.00 0.00 C ATOM 352 CG ASN A 27 -4.792 4.903 7.912 1.00 0.00 C ATOM 353 OD1 ASN A 27 -3.573 5.075 7.915 1.00 0.00 O ATOM 354 ND2 ASN A 27 -5.482 4.647 9.017 1.00 0.00 N ATOM 0 H ASN A 27 -6.774 5.703 4.581 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.674 6.854 6.111 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.603 5.301 6.842 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.657 3.980 6.185 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.002 4.586 9.915 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.492 4.511 8.968 1.00 0.00 H new ATOM 361 N LEU A 28 -3.883 4.570 3.910 1.00 0.00 N ATOM 362 CA LEU A 28 -2.767 3.915 3.237 1.00 0.00 C ATOM 363 C LEU A 28 -1.924 4.927 2.469 1.00 0.00 C ATOM 364 O LEU A 28 -0.699 4.949 2.591 1.00 0.00 O ATOM 365 CB LEU A 28 -3.283 2.835 2.284 1.00 0.00 C ATOM 366 CG LEU A 28 -2.403 2.535 1.071 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.168 1.751 1.488 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.190 1.771 0.016 1.00 0.00 C ATOM 0 H LEU A 28 -4.790 4.416 3.470 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.139 3.450 3.997 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.415 1.912 2.849 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.269 3.134 1.928 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.079 3.482 0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.554 1.547 0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.592 2.334 2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.472 0.809 1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.547 1.566 -0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.544 0.830 0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.043 2.369 -0.305 1.00 0.00 H new ATOM 380 N ILE A 29 -2.588 5.764 1.679 1.00 0.00 N ATOM 381 CA ILE A 29 -1.900 6.780 0.893 1.00 0.00 C ATOM 382 C ILE A 29 -1.078 7.703 1.787 1.00 0.00 C ATOM 383 O ILE A 29 0.071 8.020 1.479 1.00 0.00 O ATOM 384 CB ILE A 29 -2.892 7.627 0.075 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.717 6.732 -0.852 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.150 8.687 -0.726 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.962 7.403 -1.390 1.00 0.00 C ATOM 0 H ILE A 29 -3.602 5.758 1.566 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.235 6.253 0.209 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.571 8.130 0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.094 6.417 -1.689 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.005 5.830 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.865 9.277 -1.299 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.603 9.340 -0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.450 8.204 -1.408 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.497 6.710 -2.039 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.606 7.694 -0.560 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.681 8.289 -1.959 1.00 0.00 H new ATOM 399 N ILE A 30 -1.674 8.128 2.896 1.00 0.00 N ATOM 400 CA ILE A 30 -0.996 9.012 3.836 1.00 0.00 C ATOM 401 C ILE A 30 0.125 8.281 4.567 1.00 0.00 C ATOM 402 O ILE A 30 1.135 8.880 4.935 1.00 0.00 O ATOM 403 CB ILE A 30 -1.977 9.591 4.872 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.093 10.369 4.170 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.240 10.485 5.858 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.279 10.661 5.063 1.00 0.00 C ATOM 0 H ILE A 30 -2.625 7.875 3.165 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.573 9.829 3.252 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.427 8.767 5.426 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.689 11.310 3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.432 9.801 3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.947 10.887 6.584 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.478 9.904 6.377 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.766 11.306 5.320 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.031 11.214 4.500 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.708 9.723 5.417 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.954 11.256 5.917 1.00 0.00 H new ATOM 418 N HIS A 31 -0.061 6.981 4.774 1.00 0.00 N ATOM 419 CA HIS A 31 0.936 6.166 5.460 1.00 0.00 C ATOM 420 C HIS A 31 2.163 5.953 4.578 1.00 0.00 C ATOM 421 O HIS A 31 3.293 6.190 5.005 1.00 0.00 O ATOM 422 CB HIS A 31 0.337 4.815 5.855 1.00 0.00 C ATOM 423 CG HIS A 31 1.351 3.718 5.958 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.878 3.290 7.158 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.934 2.958 5.001 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.742 2.316 6.935 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.794 2.095 5.634 1.00 0.00 N ATOM 0 H HIS A 31 -0.892 6.470 4.477 1.00 0.00 H new ATOM 0 HA HIS A 31 1.245 6.696 6.361 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.173 4.919 6.813 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.418 4.533 5.121 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.638 3.667 8.075 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.756 3.019 3.938 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.309 1.790 7.688 1.00 0.00 H new ATOM 435 N GLN A 32 1.933 5.505 3.349 1.00 0.00 N ATOM 436 CA GLN A 32 3.020 5.259 2.409 1.00 0.00 C ATOM 437 C GLN A 32 4.049 6.384 2.461 1.00 0.00 C ATOM 438 O GLN A 32 5.212 6.192 2.107 1.00 0.00 O ATOM 439 CB GLN A 32 2.472 5.119 0.988 1.00 0.00 C ATOM 440 CG GLN A 32 1.723 3.818 0.750 1.00 0.00 C ATOM 441 CD GLN A 32 1.555 3.501 -0.723 1.00 0.00 C ATOM 442 OE1 GLN A 32 2.536 3.364 -1.455 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.309 3.383 -1.165 1.00 0.00 N ATOM 0 H GLN A 32 1.003 5.305 2.980 1.00 0.00 H new ATOM 0 HA GLN A 32 3.510 4.328 2.695 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.805 5.956 0.781 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.298 5.187 0.280 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.258 3.001 1.234 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.741 3.878 1.219 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.474 3.505 -0.522 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.134 3.171 -2.147 1.00 0.00 H new ATOM 452 N LYS A 33 3.613 7.557 2.906 1.00 0.00 N ATOM 453 CA LYS A 33 4.496 8.714 3.006 1.00 0.00 C ATOM 454 C LYS A 33 5.697 8.406 3.895 1.00 0.00 C ATOM 455 O LYS A 33 6.833 8.733 3.553 1.00 0.00 O ATOM 456 CB LYS A 33 3.731 9.918 3.562 1.00 0.00 C ATOM 457 CG LYS A 33 2.606 10.393 2.660 1.00 0.00 C ATOM 458 CD LYS A 33 2.367 11.886 2.805 1.00 0.00 C ATOM 459 CE LYS A 33 1.521 12.429 1.664 1.00 0.00 C ATOM 460 NZ LYS A 33 1.706 13.896 1.485 1.00 0.00 N ATOM 0 H LYS A 33 2.653 7.732 3.203 1.00 0.00 H new ATOM 0 HA LYS A 33 4.858 8.952 2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.318 9.657 4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.429 10.740 3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.848 10.162 1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.691 9.852 2.902 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.870 12.085 3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.324 12.408 2.830 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.784 11.914 0.740 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.470 12.217 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.112 14.227 0.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.431 14.390 2.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.704 14.097 1.274 1.00 0.00 H new ATOM 474 N ILE A 34 5.437 7.775 5.035 1.00 0.00 N ATOM 475 CA ILE A 34 6.498 7.422 5.970 1.00 0.00 C ATOM 476 C ILE A 34 7.670 6.765 5.250 1.00 0.00 C ATOM 477 O ILE A 34 8.792 6.745 5.756 1.00 0.00 O ATOM 478 CB ILE A 34 5.986 6.471 7.068 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.804 5.059 6.507 1.00 0.00 C ATOM 480 CG2 ILE A 34 4.679 6.988 7.650 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.485 4.025 7.564 1.00 0.00 C ATOM 0 H ILE A 34 4.502 7.498 5.333 1.00 0.00 H new ATOM 0 HA ILE A 34 6.834 8.351 6.432 1.00 0.00 H new ATOM 0 HB ILE A 34 6.726 6.431 7.867 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.003 5.071 5.768 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.714 4.764 5.985 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.330 6.305 8.425 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.839 7.976 8.082 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.930 7.054 6.861 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.369 3.048 7.094 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.297 3.985 8.290 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.559 4.296 8.070 1.00 0.00 H new ATOM 493 N HIS A 35 7.402 6.228 4.063 1.00 0.00 N ATOM 494 CA HIS A 35 8.436 5.571 3.271 1.00 0.00 C ATOM 495 C HIS A 35 9.130 6.569 2.350 1.00 0.00 C ATOM 496 O HIS A 35 10.335 6.477 2.112 1.00 0.00 O ATOM 497 CB HIS A 35 7.830 4.435 2.446 1.00 0.00 C ATOM 498 CG HIS A 35 7.174 3.375 3.278 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.800 2.755 4.338 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.938 2.829 3.200 1.00 0.00 C ATOM 501 CE1 HIS A 35 6.979 1.872 4.876 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.842 1.897 4.204 1.00 0.00 N ATOM 0 H HIS A 35 6.479 6.235 3.629 1.00 0.00 H new ATOM 0 HA HIS A 35 9.177 5.158 3.956 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.096 4.850 1.756 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.613 3.978 1.841 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.749 2.948 4.657 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.171 3.079 2.482 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.199 1.237 5.722 1.00 0.00 H new ATOM 510 N THR A 36 8.363 7.524 1.833 1.00 0.00 N ATOM 511 CA THR A 36 8.904 8.538 0.936 1.00 0.00 C ATOM 512 C THR A 36 8.826 9.925 1.564 1.00 0.00 C ATOM 513 O THR A 36 8.354 10.874 0.940 1.00 0.00 O ATOM 514 CB THR A 36 8.156 8.553 -0.411 1.00 0.00 C ATOM 515 OG1 THR A 36 8.675 9.593 -1.247 1.00 0.00 O ATOM 516 CG2 THR A 36 6.664 8.763 -0.199 1.00 0.00 C ATOM 0 H THR A 36 7.365 7.616 2.020 1.00 0.00 H new ATOM 0 HA THR A 36 9.948 8.280 0.760 1.00 0.00 H new ATOM 0 HB THR A 36 8.306 7.588 -0.896 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.573 10.457 -0.796 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.157 8.770 -1.164 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.266 7.954 0.414 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.499 9.715 0.305 1.00 0.00 H new ATOM 524 N GLY A 37 9.292 10.035 2.804 1.00 0.00 N ATOM 525 CA GLY A 37 9.267 11.311 3.496 1.00 0.00 C ATOM 526 C GLY A 37 10.611 11.672 4.096 1.00 0.00 C ATOM 527 O GLY A 37 11.209 12.683 3.729 1.00 0.00 O ATOM 0 H GLY A 37 9.686 9.263 3.342 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.962 12.092 2.800 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.517 11.277 4.286 1.00 0.00 H new ATOM 531 N GLU A 38 11.085 10.845 5.022 1.00 0.00 N ATOM 532 CA GLU A 38 12.366 11.086 5.676 1.00 0.00 C ATOM 533 C GLU A 38 13.397 10.043 5.253 1.00 0.00 C ATOM 534 O GLU A 38 13.703 9.117 6.003 1.00 0.00 O ATOM 535 CB GLU A 38 12.200 11.066 7.197 1.00 0.00 C ATOM 536 CG GLU A 38 11.356 12.210 7.732 1.00 0.00 C ATOM 537 CD GLU A 38 12.118 13.520 7.789 1.00 0.00 C ATOM 538 OE1 GLU A 38 13.333 13.488 8.076 1.00 0.00 O ATOM 539 OE2 GLU A 38 11.499 14.577 7.547 1.00 0.00 O ATOM 0 H GLU A 38 10.602 10.003 5.336 1.00 0.00 H new ATOM 0 HA GLU A 38 12.722 12.070 5.370 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.744 10.121 7.492 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.185 11.104 7.662 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.476 12.333 7.101 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.000 11.958 8.731 1.00 0.00 H new ATOM 546 N ARG A 39 13.928 10.202 4.045 1.00 0.00 N ATOM 547 CA ARG A 39 14.923 9.274 3.520 1.00 0.00 C ATOM 548 C ARG A 39 16.198 10.012 3.121 1.00 0.00 C ATOM 549 O ARG A 39 16.163 11.139 2.625 1.00 0.00 O ATOM 550 CB ARG A 39 14.361 8.517 2.315 1.00 0.00 C ATOM 551 CG ARG A 39 13.279 7.513 2.678 1.00 0.00 C ATOM 552 CD ARG A 39 13.859 6.307 3.402 1.00 0.00 C ATOM 553 NE ARG A 39 12.844 5.587 4.166 1.00 0.00 N ATOM 554 CZ ARG A 39 12.944 4.304 4.495 1.00 0.00 C ATOM 555 NH1 ARG A 39 14.008 3.604 4.128 1.00 0.00 N ATOM 556 NH2 ARG A 39 11.978 3.720 5.192 1.00 0.00 N ATOM 0 H ARG A 39 13.686 10.964 3.412 1.00 0.00 H new ATOM 0 HA ARG A 39 15.168 8.560 4.307 1.00 0.00 H new ATOM 0 HB2 ARG A 39 13.955 9.235 1.603 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.175 7.995 1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.532 7.994 3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.767 7.184 1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 39 14.313 5.632 2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 39 14.653 6.634 4.073 1.00 0.00 H new ATOM 0 HE ARG A 39 12.012 6.097 4.463 1.00 0.00 H new ATOM 0 HH11 ARG A 39 14.752 4.050 3.592 1.00 0.00 H new ATOM 0 HH12 ARG A 39 14.083 2.619 4.382 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.158 4.256 5.476 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.055 2.735 5.444 1.00 0.00 H new ATOM 570 N PRO A 40 17.351 9.364 3.341 1.00 0.00 N ATOM 571 CA PRO A 40 18.658 9.940 3.012 1.00 0.00 C ATOM 572 C PRO A 40 18.887 10.036 1.507 1.00 0.00 C ATOM 573 O PRO A 40 19.454 11.013 1.017 1.00 0.00 O ATOM 574 CB PRO A 40 19.648 8.956 3.641 1.00 0.00 C ATOM 575 CG PRO A 40 18.911 7.663 3.700 1.00 0.00 C ATOM 576 CD PRO A 40 17.468 8.019 3.928 1.00 0.00 C ATOM 0 HA PRO A 40 18.758 10.961 3.381 1.00 0.00 H new ATOM 0 HB2 PRO A 40 20.554 8.868 3.041 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.954 9.283 4.635 1.00 0.00 H new ATOM 0 HG2 PRO A 40 19.033 7.102 2.774 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.290 7.034 4.506 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.798 7.309 3.443 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.217 8.020 4.989 1.00 0.00 H new ATOM 584 N SER A 41 18.441 9.018 0.779 1.00 0.00 N ATOM 585 CA SER A 41 18.599 8.987 -0.670 1.00 0.00 C ATOM 586 C SER A 41 17.328 9.464 -1.366 1.00 0.00 C ATOM 587 O SER A 41 16.437 8.670 -1.668 1.00 0.00 O ATOM 588 CB SER A 41 18.950 7.573 -1.136 1.00 0.00 C ATOM 589 OG SER A 41 17.977 6.637 -0.703 1.00 0.00 O ATOM 0 H SER A 41 17.967 8.203 1.169 1.00 0.00 H new ATOM 0 HA SER A 41 19.413 9.662 -0.936 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.021 7.552 -2.224 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.929 7.291 -0.748 1.00 0.00 H new ATOM 0 HG SER A 41 17.081 6.987 -0.889 1.00 0.00 H new ATOM 595 N GLY A 42 17.252 10.767 -1.619 1.00 0.00 N ATOM 596 CA GLY A 42 16.087 11.328 -2.278 1.00 0.00 C ATOM 597 C GLY A 42 16.429 12.531 -3.134 1.00 0.00 C ATOM 598 O GLY A 42 17.571 12.717 -3.554 1.00 0.00 O ATOM 0 H GLY A 42 17.976 11.444 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.622 10.563 -2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.352 11.618 -1.527 1.00 0.00 H new ATOM 602 N PRO A 43 15.421 13.373 -3.407 1.00 0.00 N ATOM 603 CA PRO A 43 15.595 14.578 -4.223 1.00 0.00 C ATOM 604 C PRO A 43 16.423 15.644 -3.513 1.00 0.00 C ATOM 605 O PRO A 43 15.903 16.408 -2.700 1.00 0.00 O ATOM 606 CB PRO A 43 14.162 15.071 -4.440 1.00 0.00 C ATOM 607 CG PRO A 43 13.398 14.533 -3.279 1.00 0.00 C ATOM 608 CD PRO A 43 14.033 13.214 -2.940 1.00 0.00 C ATOM 0 HA PRO A 43 16.133 14.369 -5.148 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.118 16.160 -4.473 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.757 14.707 -5.384 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.443 15.217 -2.432 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.345 14.406 -3.530 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.990 13.011 -1.870 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.532 12.386 -3.442 1.00 0.00 H new ATOM 616 N SER A 44 17.714 15.690 -3.826 1.00 0.00 N ATOM 617 CA SER A 44 18.615 16.660 -3.215 1.00 0.00 C ATOM 618 C SER A 44 18.596 17.978 -3.983 1.00 0.00 C ATOM 619 O SER A 44 19.640 18.580 -4.231 1.00 0.00 O ATOM 620 CB SER A 44 20.040 16.105 -3.167 1.00 0.00 C ATOM 621 OG SER A 44 20.530 15.846 -4.471 1.00 0.00 O ATOM 0 H SER A 44 18.159 15.067 -4.499 1.00 0.00 H new ATOM 0 HA SER A 44 18.271 16.847 -2.198 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.694 16.817 -2.664 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.057 15.187 -2.580 1.00 0.00 H new ATOM 0 HG SER A 44 21.443 15.494 -4.414 1.00 0.00 H new ATOM 627 N SER A 45 17.399 18.420 -4.357 1.00 0.00 N ATOM 628 CA SER A 45 17.243 19.665 -5.101 1.00 0.00 C ATOM 629 C SER A 45 18.277 19.764 -6.218 1.00 0.00 C ATOM 630 O SER A 45 18.848 20.827 -6.458 1.00 0.00 O ATOM 631 CB SER A 45 17.373 20.865 -4.161 1.00 0.00 C ATOM 632 OG SER A 45 16.256 20.958 -3.294 1.00 0.00 O ATOM 0 H SER A 45 16.524 17.935 -4.157 1.00 0.00 H new ATOM 0 HA SER A 45 16.249 19.670 -5.549 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.286 20.773 -3.573 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.461 21.781 -4.746 1.00 0.00 H new ATOM 0 HG SER A 45 16.364 21.732 -2.703 1.00 0.00 H new ATOM 638 N GLY A 46 18.513 18.647 -6.899 1.00 0.00 N ATOM 639 CA GLY A 46 19.478 18.628 -7.983 1.00 0.00 C ATOM 640 C GLY A 46 19.765 17.225 -8.479 1.00 0.00 C ATOM 641 O GLY A 46 18.980 16.695 -9.264 1.00 0.00 O ATOM 0 H GLY A 46 18.053 17.754 -6.719 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.104 19.233 -8.809 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.407 19.088 -7.646 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 4.055 0.917 4.436 1.00 0.00 ZN