USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=12 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 34:sc= 0.298 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0919 X(o=-0.092,f=0) USER MOD Single : A 16 SER OG : rot -58:sc= 0.00131 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.283 K(o=-0.28,f=-3.9) 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 K(o=0,f=-1.8) USER MOD Single : A 32 GLN : amide:sc= -0.0534 K(o=-0.053,f=-1.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -58:sc= 0.994 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 69:sc= 0.696 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.799 -30.053 -2.663 1.00 0.00 N ATOM 2 CA GLY A 1 9.749 -29.737 -1.247 1.00 0.00 C ATOM 3 C GLY A 1 8.511 -28.947 -0.873 1.00 0.00 C ATOM 4 O GLY A 1 7.387 -29.413 -1.065 1.00 0.00 O ATOM 0 H1 GLY A 1 10.664 -30.593 -2.868 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.967 -30.620 -2.922 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.802 -29.172 -3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.774 -30.662 -0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.637 -29.167 -0.974 1.00 0.00 H new ATOM 8 N SER A 2 8.715 -27.748 -0.337 1.00 0.00 N ATOM 9 CA SER A 2 7.606 -26.893 0.070 1.00 0.00 C ATOM 10 C SER A 2 6.710 -26.562 -1.120 1.00 0.00 C ATOM 11 O SER A 2 7.132 -25.887 -2.059 1.00 0.00 O ATOM 12 CB SER A 2 8.133 -25.603 0.701 1.00 0.00 C ATOM 13 OG SER A 2 8.761 -25.863 1.945 1.00 0.00 O ATOM 0 H SER A 2 9.638 -27.346 -0.174 1.00 0.00 H new ATOM 0 HA SER A 2 7.015 -27.434 0.808 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.843 -25.127 0.024 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.310 -24.902 0.845 1.00 0.00 H new ATOM 0 HG SER A 2 9.091 -25.023 2.327 1.00 0.00 H new ATOM 19 N SER A 3 5.472 -27.042 -1.072 1.00 0.00 N ATOM 20 CA SER A 3 4.516 -26.801 -2.147 1.00 0.00 C ATOM 21 C SER A 3 3.949 -25.387 -2.062 1.00 0.00 C ATOM 22 O SER A 3 3.763 -24.845 -0.974 1.00 0.00 O ATOM 23 CB SER A 3 3.380 -27.823 -2.087 1.00 0.00 C ATOM 24 OG SER A 3 2.710 -27.915 -3.332 1.00 0.00 O ATOM 0 H SER A 3 5.107 -27.600 -0.300 1.00 0.00 H new ATOM 0 HA SER A 3 5.040 -26.907 -3.097 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.779 -28.799 -1.812 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.671 -27.538 -1.309 1.00 0.00 H new ATOM 0 HG SER A 3 1.989 -28.576 -3.268 1.00 0.00 H new ATOM 30 N GLY A 4 3.676 -24.796 -3.221 1.00 0.00 N ATOM 31 CA GLY A 4 3.133 -23.450 -3.258 1.00 0.00 C ATOM 32 C GLY A 4 2.059 -23.230 -2.210 1.00 0.00 C ATOM 33 O GLY A 4 1.020 -23.890 -2.229 1.00 0.00 O ATOM 0 H GLY A 4 3.821 -25.225 -4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.939 -22.732 -3.105 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.717 -23.256 -4.247 1.00 0.00 H new ATOM 37 N SER A 5 2.311 -22.301 -1.294 1.00 0.00 N ATOM 38 CA SER A 5 1.360 -22.000 -0.230 1.00 0.00 C ATOM 39 C SER A 5 0.744 -20.618 -0.427 1.00 0.00 C ATOM 40 O SER A 5 1.396 -19.598 -0.203 1.00 0.00 O ATOM 41 CB SER A 5 2.048 -22.074 1.134 1.00 0.00 C ATOM 42 OG SER A 5 2.581 -23.366 1.368 1.00 0.00 O ATOM 0 H SER A 5 3.165 -21.744 -1.267 1.00 0.00 H new ATOM 0 HA SER A 5 0.563 -22.743 -0.268 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.847 -21.334 1.182 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.334 -21.824 1.919 1.00 0.00 H new ATOM 0 HG SER A 5 2.886 -23.753 0.521 1.00 0.00 H new ATOM 48 N SER A 6 -0.516 -20.593 -0.848 1.00 0.00 N ATOM 49 CA SER A 6 -1.220 -19.337 -1.080 1.00 0.00 C ATOM 50 C SER A 6 -2.455 -19.235 -0.190 1.00 0.00 C ATOM 51 O SER A 6 -2.906 -20.226 0.382 1.00 0.00 O ATOM 52 CB SER A 6 -1.626 -19.220 -2.551 1.00 0.00 C ATOM 53 OG SER A 6 -0.499 -19.336 -3.402 1.00 0.00 O ATOM 0 H SER A 6 -1.071 -21.428 -1.036 1.00 0.00 H new ATOM 0 HA SER A 6 -0.545 -18.518 -0.831 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.351 -19.997 -2.794 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.117 -18.262 -2.721 1.00 0.00 H new ATOM 0 HG SER A 6 -0.785 -19.260 -4.336 1.00 0.00 H new ATOM 59 N GLY A 7 -2.998 -18.026 -0.079 1.00 0.00 N ATOM 60 CA GLY A 7 -4.175 -17.814 0.742 1.00 0.00 C ATOM 61 C GLY A 7 -4.307 -16.378 1.209 1.00 0.00 C ATOM 62 O GLY A 7 -3.588 -15.940 2.108 1.00 0.00 O ATOM 0 H GLY A 7 -2.643 -17.190 -0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.064 -18.091 0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.132 -18.472 1.610 1.00 0.00 H new ATOM 66 N THR A 8 -5.227 -15.640 0.595 1.00 0.00 N ATOM 67 CA THR A 8 -5.448 -14.244 0.950 1.00 0.00 C ATOM 68 C THR A 8 -6.879 -14.017 1.424 1.00 0.00 C ATOM 69 O THR A 8 -7.794 -14.741 1.035 1.00 0.00 O ATOM 70 CB THR A 8 -5.159 -13.309 -0.240 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.939 -13.704 -1.374 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.681 -13.333 -0.601 1.00 0.00 C ATOM 0 H THR A 8 -5.831 -15.986 -0.151 1.00 0.00 H new ATOM 0 HA THR A 8 -4.758 -14.011 1.761 1.00 0.00 H new ATOM 0 HB THR A 8 -5.429 -12.294 0.050 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.751 -13.104 -2.126 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.501 -12.665 -1.444 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.092 -13.004 0.255 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.389 -14.347 -0.873 1.00 0.00 H new ATOM 80 N GLY A 9 -7.065 -13.006 2.268 1.00 0.00 N ATOM 81 CA GLY A 9 -8.388 -12.702 2.781 1.00 0.00 C ATOM 82 C GLY A 9 -9.003 -11.488 2.114 1.00 0.00 C ATOM 83 O GLY A 9 -9.442 -10.557 2.789 1.00 0.00 O ATOM 0 H GLY A 9 -6.323 -12.393 2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.039 -13.563 2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.327 -12.531 3.856 1.00 0.00 H new ATOM 87 N GLU A 10 -9.034 -11.496 0.785 1.00 0.00 N ATOM 88 CA GLU A 10 -9.598 -10.385 0.027 1.00 0.00 C ATOM 89 C GLU A 10 -9.333 -9.057 0.731 1.00 0.00 C ATOM 90 O GLU A 10 -10.221 -8.213 0.842 1.00 0.00 O ATOM 91 CB GLU A 10 -11.103 -10.581 -0.165 1.00 0.00 C ATOM 92 CG GLU A 10 -11.707 -9.664 -1.214 1.00 0.00 C ATOM 93 CD GLU A 10 -11.350 -10.079 -2.628 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.781 -11.172 -3.052 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.638 -9.312 -3.310 1.00 0.00 O ATOM 0 H GLU A 10 -8.675 -12.259 0.211 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.115 -10.362 -0.950 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.293 -11.617 -0.447 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.607 -10.412 0.787 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.791 -9.658 -1.104 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.363 -8.644 -1.041 1.00 0.00 H new ATOM 102 N ASN A 11 -8.104 -8.880 1.204 1.00 0.00 N ATOM 103 CA ASN A 11 -7.721 -7.655 1.898 1.00 0.00 C ATOM 104 C ASN A 11 -8.164 -6.424 1.114 1.00 0.00 C ATOM 105 O ASN A 11 -8.156 -6.406 -0.117 1.00 0.00 O ATOM 106 CB ASN A 11 -6.207 -7.619 2.114 1.00 0.00 C ATOM 107 CG ASN A 11 -5.766 -8.495 3.270 1.00 0.00 C ATOM 108 OD1 ASN A 11 -5.194 -9.566 3.069 1.00 0.00 O ATOM 109 ND2 ASN A 11 -6.031 -8.042 4.490 1.00 0.00 N ATOM 0 H ASN A 11 -7.356 -9.569 1.120 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.220 -7.645 2.867 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.705 -7.945 1.203 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.894 -6.592 2.300 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.758 -8.588 5.307 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.507 -7.148 4.610 1.00 0.00 H new ATOM 116 N PRO A 12 -8.560 -5.370 1.842 1.00 0.00 N ATOM 117 CA PRO A 12 -9.013 -4.114 1.236 1.00 0.00 C ATOM 118 C PRO A 12 -7.876 -3.350 0.568 1.00 0.00 C ATOM 119 O PRO A 12 -7.982 -2.946 -0.591 1.00 0.00 O ATOM 120 CB PRO A 12 -9.563 -3.323 2.426 1.00 0.00 C ATOM 121 CG PRO A 12 -8.838 -3.867 3.609 1.00 0.00 C ATOM 122 CD PRO A 12 -8.596 -5.321 3.313 1.00 0.00 C ATOM 0 HA PRO A 12 -9.744 -4.284 0.446 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.383 -2.254 2.308 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.640 -3.456 2.526 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.898 -3.339 3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.428 -3.747 4.518 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.660 -5.669 3.749 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.389 -5.950 3.716 1.00 0.00 H new ATOM 130 N PHE A 13 -6.787 -3.154 1.304 1.00 0.00 N ATOM 131 CA PHE A 13 -5.630 -2.437 0.783 1.00 0.00 C ATOM 132 C PHE A 13 -4.371 -2.791 1.570 1.00 0.00 C ATOM 133 O PHE A 13 -4.425 -3.017 2.779 1.00 0.00 O ATOM 134 CB PHE A 13 -5.871 -0.927 0.837 1.00 0.00 C ATOM 135 CG PHE A 13 -7.233 -0.520 0.350 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.457 -0.274 -0.995 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.288 -0.383 1.237 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.708 0.101 -1.445 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.542 -0.008 0.793 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.752 0.233 -0.551 1.00 0.00 C ATOM 0 H PHE A 13 -6.682 -3.482 2.264 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.485 -2.737 -0.255 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.743 -0.583 1.863 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.114 -0.424 0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.645 -0.377 -1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.129 -0.572 2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.869 0.291 -2.496 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.356 0.096 1.495 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.731 0.524 -0.902 1.00 0.00 H new ATOM 150 N ILE A 14 -3.240 -2.838 0.874 1.00 0.00 N ATOM 151 CA ILE A 14 -1.968 -3.163 1.507 1.00 0.00 C ATOM 152 C ILE A 14 -0.855 -2.249 1.006 1.00 0.00 C ATOM 153 O ILE A 14 -0.844 -1.845 -0.157 1.00 0.00 O ATOM 154 CB ILE A 14 -1.569 -4.628 1.248 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.603 -5.577 1.859 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.185 -4.909 1.816 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.403 -7.023 1.465 1.00 0.00 C ATOM 0 H ILE A 14 -3.179 -2.655 -0.128 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.102 -3.015 2.579 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.540 -4.796 0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.562 -5.496 2.945 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.600 -5.260 1.553 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.083 -5.948 1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.544 -4.253 1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.189 -4.727 2.891 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.171 -7.638 1.934 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.474 -7.118 0.381 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.419 -7.357 1.795 1.00 0.00 H new ATOM 169 N CYS A 15 0.083 -1.928 1.892 1.00 0.00 N ATOM 170 CA CYS A 15 1.203 -1.063 1.541 1.00 0.00 C ATOM 171 C CYS A 15 2.268 -1.838 0.770 1.00 0.00 C ATOM 172 O CYS A 15 2.775 -2.854 1.243 1.00 0.00 O ATOM 173 CB CYS A 15 1.815 -0.449 2.801 1.00 0.00 C ATOM 174 SG CYS A 15 3.009 0.887 2.474 1.00 0.00 S ATOM 0 H CYS A 15 0.089 -2.254 2.858 1.00 0.00 H new ATOM 0 HA CYS A 15 0.826 -0.264 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.013 -0.059 3.428 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.312 -1.235 3.370 1.00 0.00 H new ATOM 179 N SER A 16 2.602 -1.349 -0.420 1.00 0.00 N ATOM 180 CA SER A 16 3.603 -1.997 -1.259 1.00 0.00 C ATOM 181 C SER A 16 5.011 -1.576 -0.847 1.00 0.00 C ATOM 182 O SER A 16 5.889 -1.398 -1.691 1.00 0.00 O ATOM 183 CB SER A 16 3.367 -1.653 -2.731 1.00 0.00 C ATOM 184 OG SER A 16 3.929 -2.638 -3.581 1.00 0.00 O ATOM 0 H SER A 16 2.194 -0.506 -0.825 1.00 0.00 H new ATOM 0 HA SER A 16 3.510 -3.075 -1.126 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.297 -1.571 -2.922 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.806 -0.681 -2.956 1.00 0.00 H new ATOM 0 HG SER A 16 4.888 -2.720 -3.397 1.00 0.00 H new ATOM 190 N GLU A 17 5.217 -1.419 0.457 1.00 0.00 N ATOM 191 CA GLU A 17 6.517 -1.018 0.982 1.00 0.00 C ATOM 192 C GLU A 17 6.904 -1.871 2.187 1.00 0.00 C ATOM 193 O GLU A 17 8.012 -2.405 2.254 1.00 0.00 O ATOM 194 CB GLU A 17 6.500 0.461 1.374 1.00 0.00 C ATOM 195 CG GLU A 17 6.721 1.404 0.203 1.00 0.00 C ATOM 196 CD GLU A 17 8.191 1.663 -0.067 1.00 0.00 C ATOM 197 OE1 GLU A 17 9.008 0.750 0.175 1.00 0.00 O ATOM 198 OE2 GLU A 17 8.523 2.778 -0.520 1.00 0.00 O ATOM 0 H GLU A 17 4.501 -1.563 1.169 1.00 0.00 H new ATOM 0 HA GLU A 17 7.259 -1.170 0.198 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.543 0.693 1.841 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.272 0.638 2.123 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.260 0.983 -0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.220 2.351 0.404 1.00 0.00 H new ATOM 205 N CYS A 18 5.984 -1.993 3.137 1.00 0.00 N ATOM 206 CA CYS A 18 6.227 -2.779 4.341 1.00 0.00 C ATOM 207 C CYS A 18 5.303 -3.992 4.394 1.00 0.00 C ATOM 208 O CYS A 18 5.752 -5.120 4.595 1.00 0.00 O ATOM 209 CB CYS A 18 6.026 -1.916 5.588 1.00 0.00 C ATOM 210 SG CYS A 18 4.434 -1.031 5.631 1.00 0.00 S ATOM 0 H CYS A 18 5.063 -1.557 3.097 1.00 0.00 H new ATOM 0 HA CYS A 18 7.258 -3.131 4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.101 -2.550 6.472 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.836 -1.189 5.648 1.00 0.00 H new ATOM 215 N GLY A 19 4.008 -3.751 4.213 1.00 0.00 N ATOM 216 CA GLY A 19 3.040 -4.833 4.244 1.00 0.00 C ATOM 217 C GLY A 19 1.958 -4.613 5.282 1.00 0.00 C ATOM 218 O GLY A 19 1.588 -5.535 6.009 1.00 0.00 O ATOM 0 H GLY A 19 3.612 -2.826 4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.581 -4.934 3.261 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.555 -5.771 4.453 1.00 0.00 H new ATOM 222 N LYS A 20 1.449 -3.388 5.353 1.00 0.00 N ATOM 223 CA LYS A 20 0.402 -3.048 6.310 1.00 0.00 C ATOM 224 C LYS A 20 -0.950 -2.924 5.616 1.00 0.00 C ATOM 225 O LYS A 20 -1.027 -2.553 4.445 1.00 0.00 O ATOM 226 CB LYS A 20 0.742 -1.739 7.025 1.00 0.00 C ATOM 227 CG LYS A 20 0.192 -1.657 8.439 1.00 0.00 C ATOM 228 CD LYS A 20 0.539 -0.332 9.096 1.00 0.00 C ATOM 229 CE LYS A 20 -0.261 -0.116 10.372 1.00 0.00 C ATOM 230 NZ LYS A 20 0.061 1.188 11.015 1.00 0.00 N ATOM 0 H LYS A 20 1.745 -2.613 4.759 1.00 0.00 H new ATOM 0 HA LYS A 20 0.341 -3.851 7.045 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.825 -1.624 7.058 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.351 -0.905 6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.891 -1.781 8.417 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.594 -2.476 9.035 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.604 -0.306 9.325 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.342 0.483 8.400 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.326 -0.155 10.144 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.055 -0.926 11.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.505 1.297 11.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.072 1.216 11.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.159 1.963 10.358 1.00 0.00 H new ATOM 244 N VAL A 21 -2.016 -3.236 6.347 1.00 0.00 N ATOM 245 CA VAL A 21 -3.366 -3.157 5.802 1.00 0.00 C ATOM 246 C VAL A 21 -4.158 -2.030 6.456 1.00 0.00 C ATOM 247 O VAL A 21 -4.032 -1.784 7.656 1.00 0.00 O ATOM 248 CB VAL A 21 -4.127 -4.483 5.994 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.555 -4.357 5.485 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.401 -5.620 5.293 1.00 0.00 C ATOM 0 H VAL A 21 -1.970 -3.546 7.318 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.266 -2.955 4.736 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.165 -4.709 7.060 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.077 -5.303 5.629 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.070 -3.571 6.037 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.542 -4.107 4.424 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.953 -6.549 5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.330 -5.404 4.227 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.399 -5.724 5.710 1.00 0.00 H new ATOM 260 N PHE A 22 -4.973 -1.348 5.659 1.00 0.00 N ATOM 261 CA PHE A 22 -5.786 -0.245 6.160 1.00 0.00 C ATOM 262 C PHE A 22 -7.239 -0.397 5.720 1.00 0.00 C ATOM 263 O PHE A 22 -7.527 -0.997 4.684 1.00 0.00 O ATOM 264 CB PHE A 22 -5.229 1.092 5.667 1.00 0.00 C ATOM 265 CG PHE A 22 -3.837 1.377 6.154 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.739 0.810 5.527 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.627 2.214 7.239 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.458 1.071 5.974 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.347 2.479 7.690 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.261 1.907 7.056 1.00 0.00 C ATOM 0 H PHE A 22 -5.089 -1.539 4.664 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.751 -0.266 7.249 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.233 1.098 4.577 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.891 1.895 5.993 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.886 0.157 4.680 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.473 2.664 7.738 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.611 0.621 5.478 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.196 3.132 8.537 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.260 2.113 7.406 1.00 0.00 H new ATOM 280 N THR A 23 -8.152 0.151 6.515 1.00 0.00 N ATOM 281 CA THR A 23 -9.576 0.076 6.210 1.00 0.00 C ATOM 282 C THR A 23 -9.957 1.069 5.118 1.00 0.00 C ATOM 283 O THR A 23 -10.770 0.764 4.245 1.00 0.00 O ATOM 284 CB THR A 23 -10.433 0.351 7.460 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.917 -0.379 8.579 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.883 -0.041 7.218 1.00 0.00 C ATOM 0 H THR A 23 -7.931 0.652 7.376 1.00 0.00 H new ATOM 0 HA THR A 23 -9.772 -0.938 5.860 1.00 0.00 H new ATOM 0 HB THR A 23 -10.392 1.419 7.674 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.467 -0.197 9.370 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.469 0.162 8.114 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.282 0.537 6.385 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.938 -1.104 6.982 1.00 0.00 H new ATOM 294 N HIS A 24 -9.364 2.257 5.172 1.00 0.00 N ATOM 295 CA HIS A 24 -9.642 3.295 4.185 1.00 0.00 C ATOM 296 C HIS A 24 -8.389 3.629 3.381 1.00 0.00 C ATOM 297 O HIS A 24 -7.332 3.911 3.947 1.00 0.00 O ATOM 298 CB HIS A 24 -10.171 4.554 4.873 1.00 0.00 C ATOM 299 CG HIS A 24 -11.129 5.339 4.031 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.729 6.335 3.165 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.477 5.268 3.924 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.789 6.844 2.563 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.862 6.214 3.006 1.00 0.00 N ATOM 0 H HIS A 24 -8.689 2.525 5.888 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.402 2.917 3.501 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.665 4.270 5.802 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.329 5.192 5.142 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -13.128 4.593 4.460 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.780 7.640 1.833 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.821 6.400 2.714 1.00 0.00 H new ATOM 311 N LYS A 25 -8.513 3.594 2.059 1.00 0.00 N ATOM 312 CA LYS A 25 -7.392 3.893 1.176 1.00 0.00 C ATOM 313 C LYS A 25 -6.701 5.188 1.593 1.00 0.00 C ATOM 314 O LYS A 25 -5.474 5.283 1.574 1.00 0.00 O ATOM 315 CB LYS A 25 -7.873 4.003 -0.273 1.00 0.00 C ATOM 316 CG LYS A 25 -6.747 4.203 -1.273 1.00 0.00 C ATOM 317 CD LYS A 25 -7.191 3.863 -2.686 1.00 0.00 C ATOM 318 CE LYS A 25 -6.261 4.474 -3.724 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.116 3.577 -4.040 1.00 0.00 N ATOM 0 H LYS A 25 -9.380 3.361 1.575 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.673 3.077 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.424 3.099 -0.534 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.571 4.836 -0.353 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.406 5.238 -1.237 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.898 3.578 -0.997 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.216 2.780 -2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.206 4.226 -2.847 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.821 4.682 -4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.884 5.428 -3.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.506 4.030 -4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.566 3.398 -3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.474 2.676 -4.415 1.00 0.00 H new ATOM 333 N THR A 26 -7.497 6.183 1.972 1.00 0.00 N ATOM 334 CA THR A 26 -6.962 7.471 2.394 1.00 0.00 C ATOM 335 C THR A 26 -5.868 7.296 3.441 1.00 0.00 C ATOM 336 O THR A 26 -4.843 7.974 3.400 1.00 0.00 O ATOM 337 CB THR A 26 -8.067 8.377 2.970 1.00 0.00 C ATOM 338 OG1 THR A 26 -7.684 9.752 2.853 1.00 0.00 O ATOM 339 CG2 THR A 26 -8.336 8.042 4.429 1.00 0.00 C ATOM 0 H THR A 26 -8.515 6.121 1.995 1.00 0.00 H new ATOM 0 HA THR A 26 -6.540 7.943 1.507 1.00 0.00 H new ATOM 0 HB THR A 26 -8.980 8.205 2.400 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.392 10.321 3.220 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.120 8.695 4.814 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.656 7.003 4.511 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.425 8.188 5.010 1.00 0.00 H new ATOM 347 N ASN A 27 -6.094 6.381 4.378 1.00 0.00 N ATOM 348 CA ASN A 27 -5.126 6.116 5.437 1.00 0.00 C ATOM 349 C ASN A 27 -3.874 5.449 4.875 1.00 0.00 C ATOM 350 O ASN A 27 -2.755 5.757 5.287 1.00 0.00 O ATOM 351 CB ASN A 27 -5.749 5.229 6.516 1.00 0.00 C ATOM 352 CG ASN A 27 -6.421 6.036 7.610 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.280 6.875 7.340 1.00 0.00 O ATOM 354 ND2 ASN A 27 -6.031 5.785 8.855 1.00 0.00 N ATOM 0 H ASN A 27 -6.938 5.811 4.426 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.840 7.070 5.881 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.480 4.563 6.058 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.976 4.599 6.956 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.447 6.297 9.633 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.315 5.080 9.033 1.00 0.00 H new ATOM 361 N LEU A 28 -4.071 4.535 3.931 1.00 0.00 N ATOM 362 CA LEU A 28 -2.958 3.824 3.311 1.00 0.00 C ATOM 363 C LEU A 28 -2.067 4.784 2.529 1.00 0.00 C ATOM 364 O LEU A 28 -0.840 4.706 2.602 1.00 0.00 O ATOM 365 CB LEU A 28 -3.482 2.726 2.383 1.00 0.00 C ATOM 366 CG LEU A 28 -2.522 2.257 1.290 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.488 1.299 1.862 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.290 1.598 0.153 1.00 0.00 C ATOM 0 H LEU A 28 -4.990 4.269 3.578 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.363 3.369 4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.757 1.864 2.991 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.395 3.085 1.908 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.000 3.128 0.893 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.813 0.976 1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.917 1.803 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.992 0.430 2.286 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.591 1.270 -0.616 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.839 0.737 0.535 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.991 2.314 -0.275 1.00 0.00 H new ATOM 380 N ILE A 29 -2.692 5.689 1.783 1.00 0.00 N ATOM 381 CA ILE A 29 -1.955 6.666 0.991 1.00 0.00 C ATOM 382 C ILE A 29 -1.108 7.569 1.881 1.00 0.00 C ATOM 383 O ILE A 29 0.020 7.920 1.531 1.00 0.00 O ATOM 384 CB ILE A 29 -2.904 7.538 0.149 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.708 6.668 -0.820 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.117 8.597 -0.610 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.903 7.376 -1.419 1.00 0.00 C ATOM 0 H ILE A 29 -3.707 5.766 1.711 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.303 6.104 0.323 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.601 8.041 0.819 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.053 6.334 -1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.050 5.775 -0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.802 9.206 -1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.585 9.233 0.098 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.399 8.112 -1.272 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.425 6.699 -2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.579 7.686 -0.622 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.567 8.253 -1.972 1.00 0.00 H new ATOM 399 N ILE A 30 -1.657 7.939 3.032 1.00 0.00 N ATOM 400 CA ILE A 30 -0.950 8.799 3.973 1.00 0.00 C ATOM 401 C ILE A 30 0.171 8.040 4.676 1.00 0.00 C ATOM 402 O ILE A 30 1.233 8.598 4.954 1.00 0.00 O ATOM 403 CB ILE A 30 -1.905 9.378 5.034 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.065 10.113 4.359 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.153 10.311 5.971 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.296 10.229 5.232 1.00 0.00 C ATOM 0 H ILE A 30 -2.589 7.657 3.336 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.524 9.618 3.393 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.313 8.556 5.622 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.735 11.112 4.075 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.329 9.591 3.439 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.841 10.712 6.715 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.358 9.760 6.473 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.720 11.131 5.398 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.078 10.761 4.690 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.651 9.232 5.495 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.047 10.777 6.141 1.00 0.00 H new ATOM 418 N HIS A 31 -0.072 6.764 4.958 1.00 0.00 N ATOM 419 CA HIS A 31 0.919 5.927 5.626 1.00 0.00 C ATOM 420 C HIS A 31 2.156 5.746 4.751 1.00 0.00 C ATOM 421 O HIS A 31 3.282 5.955 5.202 1.00 0.00 O ATOM 422 CB HIS A 31 0.318 4.564 5.968 1.00 0.00 C ATOM 423 CG HIS A 31 1.332 3.464 6.042 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.863 3.009 7.230 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.910 2.725 5.066 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.726 2.040 6.981 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.772 1.848 5.675 1.00 0.00 N ATOM 0 H HIS A 31 -0.946 6.287 4.735 1.00 0.00 H new ATOM 0 HA HIS A 31 1.218 6.426 6.548 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.200 4.634 6.924 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.430 4.307 5.218 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.627 3.365 8.156 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.727 2.810 4.005 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.297 1.497 7.720 1.00 0.00 H new ATOM 435 N GLN A 32 1.937 5.356 3.499 1.00 0.00 N ATOM 436 CA GLN A 32 3.035 5.146 2.563 1.00 0.00 C ATOM 437 C GLN A 32 4.047 6.284 2.645 1.00 0.00 C ATOM 438 O GLN A 32 5.207 6.127 2.263 1.00 0.00 O ATOM 439 CB GLN A 32 2.499 5.027 1.135 1.00 0.00 C ATOM 440 CG GLN A 32 1.742 3.734 0.875 1.00 0.00 C ATOM 441 CD GLN A 32 0.885 3.801 -0.374 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.654 4.877 -0.925 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.408 2.648 -0.827 1.00 0.00 N ATOM 0 H GLN A 32 1.011 5.179 3.110 1.00 0.00 H new ATOM 0 HA GLN A 32 3.538 4.218 2.835 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.840 5.871 0.932 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.332 5.097 0.436 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.453 2.914 0.779 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.109 3.509 1.734 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.625 1.779 -0.339 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.175 2.631 -1.664 1.00 0.00 H new ATOM 452 N LYS A 33 3.600 7.430 3.146 1.00 0.00 N ATOM 453 CA LYS A 33 4.466 8.596 3.281 1.00 0.00 C ATOM 454 C LYS A 33 5.744 8.241 4.035 1.00 0.00 C ATOM 455 O LYS A 33 6.821 8.748 3.723 1.00 0.00 O ATOM 456 CB LYS A 33 3.729 9.723 4.007 1.00 0.00 C ATOM 457 CG LYS A 33 2.465 10.178 3.299 1.00 0.00 C ATOM 458 CD LYS A 33 2.752 11.286 2.300 1.00 0.00 C ATOM 459 CE LYS A 33 1.480 11.768 1.620 1.00 0.00 C ATOM 460 NZ LYS A 33 1.741 12.261 0.240 1.00 0.00 N ATOM 0 H LYS A 33 2.643 7.577 3.466 1.00 0.00 H new ATOM 0 HA LYS A 33 4.737 8.933 2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.472 9.389 5.012 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.401 10.574 4.116 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.011 9.331 2.784 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.741 10.529 4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.232 12.121 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.454 10.926 1.548 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.757 10.953 1.584 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.032 12.566 2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.849 12.580 -0.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.412 13.055 0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.145 11.492 -0.333 1.00 0.00 H new ATOM 474 N ILE A 34 5.615 7.366 5.027 1.00 0.00 N ATOM 475 CA ILE A 34 6.760 6.942 5.823 1.00 0.00 C ATOM 476 C ILE A 34 7.850 6.339 4.942 1.00 0.00 C ATOM 477 O ILE A 34 8.974 6.117 5.392 1.00 0.00 O ATOM 478 CB ILE A 34 6.352 5.911 6.892 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.955 4.589 6.232 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.209 6.451 7.739 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.902 3.424 7.195 1.00 0.00 C ATOM 0 H ILE A 34 4.730 6.937 5.298 1.00 0.00 H new ATOM 0 HA ILE A 34 7.147 7.833 6.318 1.00 0.00 H new ATOM 0 HB ILE A 34 7.206 5.727 7.544 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.979 4.706 5.762 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.666 4.361 5.438 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.932 5.711 8.490 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.525 7.369 8.234 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.350 6.660 7.101 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.614 2.520 6.658 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.884 3.280 7.647 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.170 3.630 7.976 1.00 0.00 H new ATOM 493 N HIS A 35 7.509 6.078 3.684 1.00 0.00 N ATOM 494 CA HIS A 35 8.459 5.503 2.738 1.00 0.00 C ATOM 495 C HIS A 35 8.887 6.538 1.702 1.00 0.00 C ATOM 496 O HIS A 35 9.986 6.464 1.151 1.00 0.00 O ATOM 497 CB HIS A 35 7.845 4.289 2.041 1.00 0.00 C ATOM 498 CG HIS A 35 7.271 3.281 2.988 1.00 0.00 C ATOM 499 ND1 HIS A 35 8.016 2.662 3.970 1.00 0.00 N ATOM 500 CD2 HIS A 35 6.017 2.785 3.101 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.244 1.828 4.645 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.026 1.885 4.137 1.00 0.00 N ATOM 0 H HIS A 35 6.582 6.255 3.296 1.00 0.00 H new ATOM 0 HA HIS A 35 9.341 5.185 3.294 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.060 4.627 1.364 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.608 3.807 1.429 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.007 2.823 4.148 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.167 3.049 2.489 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.556 1.206 5.471 1.00 0.00 H new ATOM 510 N THR A 36 8.010 7.503 1.439 1.00 0.00 N ATOM 511 CA THR A 36 8.296 8.551 0.467 1.00 0.00 C ATOM 512 C THR A 36 9.532 9.349 0.868 1.00 0.00 C ATOM 513 O THR A 36 10.430 9.569 0.057 1.00 0.00 O ATOM 514 CB THR A 36 7.104 9.514 0.313 1.00 0.00 C ATOM 515 OG1 THR A 36 6.930 10.275 1.514 1.00 0.00 O ATOM 516 CG2 THR A 36 5.827 8.749 0.002 1.00 0.00 C ATOM 0 H THR A 36 7.096 7.580 1.886 1.00 0.00 H new ATOM 0 HA THR A 36 8.480 8.057 -0.487 1.00 0.00 H new ATOM 0 HB THR A 36 7.316 10.189 -0.516 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.784 9.667 2.268 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.999 9.450 -0.102 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.952 8.195 -0.928 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.613 8.053 0.813 1.00 0.00 H new ATOM 524 N GLY A 37 9.571 9.781 2.125 1.00 0.00 N ATOM 525 CA GLY A 37 10.701 10.550 2.610 1.00 0.00 C ATOM 526 C GLY A 37 10.475 11.094 4.007 1.00 0.00 C ATOM 527 O GLY A 37 9.338 11.182 4.469 1.00 0.00 O ATOM 0 H GLY A 37 8.840 9.612 2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.592 9.922 2.608 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.893 11.378 1.928 1.00 0.00 H new ATOM 531 N GLU A 38 11.562 11.457 4.682 1.00 0.00 N ATOM 532 CA GLU A 38 11.476 11.992 6.036 1.00 0.00 C ATOM 533 C GLU A 38 11.954 13.441 6.079 1.00 0.00 C ATOM 534 O GLU A 38 11.206 14.341 6.461 1.00 0.00 O ATOM 535 CB GLU A 38 12.305 11.140 6.998 1.00 0.00 C ATOM 536 CG GLU A 38 11.779 9.725 7.168 1.00 0.00 C ATOM 537 CD GLU A 38 12.521 8.951 8.239 1.00 0.00 C ATOM 538 OE1 GLU A 38 13.132 9.593 9.119 1.00 0.00 O ATOM 539 OE2 GLU A 38 12.492 7.703 8.198 1.00 0.00 O ATOM 0 H GLU A 38 12.511 11.390 4.314 1.00 0.00 H new ATOM 0 HA GLU A 38 10.431 11.963 6.346 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.332 11.095 6.637 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.331 11.628 7.972 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.720 9.763 7.421 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.861 9.195 6.219 1.00 0.00 H new ATOM 546 N ARG A 39 13.205 13.657 5.686 1.00 0.00 N ATOM 547 CA ARG A 39 13.785 14.994 5.682 1.00 0.00 C ATOM 548 C ARG A 39 12.859 15.986 4.982 1.00 0.00 C ATOM 549 O ARG A 39 12.075 15.627 4.103 1.00 0.00 O ATOM 550 CB ARG A 39 15.150 14.980 4.991 1.00 0.00 C ATOM 551 CG ARG A 39 15.069 14.775 3.488 1.00 0.00 C ATOM 552 CD ARG A 39 16.411 14.352 2.911 1.00 0.00 C ATOM 553 NE ARG A 39 16.275 13.766 1.580 1.00 0.00 N ATOM 554 CZ ARG A 39 17.253 13.747 0.681 1.00 0.00 C ATOM 555 NH1 ARG A 39 18.432 14.280 0.969 1.00 0.00 N ATOM 556 NH2 ARG A 39 17.052 13.195 -0.509 1.00 0.00 N ATOM 0 H ARG A 39 13.836 12.923 5.366 1.00 0.00 H new ATOM 0 HA ARG A 39 13.913 15.310 6.717 1.00 0.00 H new ATOM 0 HB2 ARG A 39 15.660 15.922 5.194 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.759 14.187 5.425 1.00 0.00 H new ATOM 0 HG2 ARG A 39 14.319 14.016 3.263 1.00 0.00 H new ATOM 0 HG3 ARG A 39 14.741 15.698 3.011 1.00 0.00 H new ATOM 0 HD2 ARG A 39 17.072 15.217 2.860 1.00 0.00 H new ATOM 0 HD3 ARG A 39 16.881 13.630 3.579 1.00 0.00 H new ATOM 0 HE ARG A 39 15.380 13.348 1.327 1.00 0.00 H new ATOM 0 HH11 ARG A 39 18.590 14.706 1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 39 19.181 14.264 0.277 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.146 12.785 -0.734 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.804 13.181 -1.198 1.00 0.00 H new ATOM 570 N PRO A 40 12.950 17.263 5.380 1.00 0.00 N ATOM 571 CA PRO A 40 12.129 18.332 4.804 1.00 0.00 C ATOM 572 C PRO A 40 12.518 18.650 3.365 1.00 0.00 C ATOM 573 O PRO A 40 13.667 18.990 3.083 1.00 0.00 O ATOM 574 CB PRO A 40 12.418 19.530 5.713 1.00 0.00 C ATOM 575 CG PRO A 40 13.767 19.257 6.283 1.00 0.00 C ATOM 576 CD PRO A 40 13.863 17.763 6.422 1.00 0.00 C ATOM 0 HA PRO A 40 11.075 18.057 4.759 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.407 20.464 5.152 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.668 19.621 6.498 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.551 19.639 5.630 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.889 19.747 7.249 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.882 17.410 6.266 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.559 17.432 7.415 1.00 0.00 H new ATOM 584 N SER A 41 11.553 18.539 2.457 1.00 0.00 N ATOM 585 CA SER A 41 11.796 18.812 1.046 1.00 0.00 C ATOM 586 C SER A 41 12.685 20.040 0.875 1.00 0.00 C ATOM 587 O SER A 41 12.460 21.076 1.499 1.00 0.00 O ATOM 588 CB SER A 41 10.471 19.022 0.310 1.00 0.00 C ATOM 589 OG SER A 41 10.691 19.385 -1.042 1.00 0.00 O ATOM 0 H SER A 41 10.596 18.262 2.674 1.00 0.00 H new ATOM 0 HA SER A 41 12.309 17.951 0.618 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.879 18.108 0.353 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.893 19.800 0.809 1.00 0.00 H new ATOM 0 HG SER A 41 9.829 19.512 -1.491 1.00 0.00 H new ATOM 595 N GLY A 42 13.699 19.915 0.023 1.00 0.00 N ATOM 596 CA GLY A 42 14.608 21.021 -0.216 1.00 0.00 C ATOM 597 C GLY A 42 15.384 20.865 -1.508 1.00 0.00 C ATOM 598 O GLY A 42 14.952 21.307 -2.573 1.00 0.00 O ATOM 0 H GLY A 42 13.907 19.068 -0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.042 21.952 -0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.307 21.099 0.617 1.00 0.00 H new ATOM 602 N PRO A 43 16.559 20.224 -1.424 1.00 0.00 N ATOM 603 CA PRO A 43 17.422 19.997 -2.587 1.00 0.00 C ATOM 604 C PRO A 43 16.829 18.986 -3.561 1.00 0.00 C ATOM 605 O PRO A 43 16.840 19.197 -4.773 1.00 0.00 O ATOM 606 CB PRO A 43 18.712 19.452 -1.969 1.00 0.00 C ATOM 607 CG PRO A 43 18.286 18.839 -0.681 1.00 0.00 C ATOM 608 CD PRO A 43 17.135 19.671 -0.187 1.00 0.00 C ATOM 0 HA PRO A 43 17.564 20.905 -3.173 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.183 18.716 -2.621 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.440 20.247 -1.807 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.984 17.801 -0.824 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.104 18.837 0.040 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.410 19.069 0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.469 20.459 0.488 1.00 0.00 H new ATOM 616 N SER A 44 16.311 17.886 -3.023 1.00 0.00 N ATOM 617 CA SER A 44 15.715 16.840 -3.845 1.00 0.00 C ATOM 618 C SER A 44 16.571 16.565 -5.078 1.00 0.00 C ATOM 619 O SER A 44 16.055 16.425 -6.187 1.00 0.00 O ATOM 620 CB SER A 44 14.301 17.239 -4.271 1.00 0.00 C ATOM 621 OG SER A 44 14.333 18.181 -5.329 1.00 0.00 O ATOM 0 H SER A 44 16.292 17.697 -2.021 1.00 0.00 H new ATOM 0 HA SER A 44 15.663 15.929 -3.249 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.749 16.353 -4.585 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.767 17.662 -3.420 1.00 0.00 H new ATOM 0 HG SER A 44 14.667 17.748 -6.142 1.00 0.00 H new ATOM 627 N SER A 45 17.883 16.489 -4.875 1.00 0.00 N ATOM 628 CA SER A 45 18.812 16.236 -5.970 1.00 0.00 C ATOM 629 C SER A 45 18.422 17.035 -7.210 1.00 0.00 C ATOM 630 O SER A 45 18.469 16.527 -8.330 1.00 0.00 O ATOM 631 CB SER A 45 18.846 14.742 -6.302 1.00 0.00 C ATOM 632 OG SER A 45 19.304 13.985 -5.195 1.00 0.00 O ATOM 0 H SER A 45 18.326 16.599 -3.963 1.00 0.00 H new ATOM 0 HA SER A 45 19.805 16.554 -5.652 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.849 14.407 -6.588 1.00 0.00 H new ATOM 0 HB3 SER A 45 19.498 14.571 -7.159 1.00 0.00 H new ATOM 0 HG SER A 45 19.315 13.034 -5.431 1.00 0.00 H new ATOM 638 N GLY A 46 18.036 18.290 -7.000 1.00 0.00 N ATOM 639 CA GLY A 46 17.643 19.140 -8.109 1.00 0.00 C ATOM 640 C GLY A 46 16.156 19.069 -8.395 1.00 0.00 C ATOM 641 O GLY A 46 15.632 17.971 -8.575 1.00 0.00 O ATOM 0 H GLY A 46 17.988 18.733 -6.082 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.919 20.171 -7.888 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.196 18.847 -9.001 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 4.240 0.904 4.504 1.00 0.00 ZN