USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 436 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 Set 1.1: A 3 GLN : amide:sc= -0.0409 X(o=0.65,f=0.81) USER MOD Set 1.2: A 23 GLN : amide:sc= 0.687 X(o=0.65,f=0.81) USER MOD Single : A 1 ALA N :NH3+ -117:sc= 0.0939 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.621 K(o=0.62,f=-4.5!) USER MOD Single : A 11 SER OG : rot 169:sc= 0.75 USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= -0.105 (180deg=-0.105) USER MOD Single : A 16 HIS : no HD1:sc= -0.0193 X(o=-0.019,f=-0.3) USER MOD Single : A 20 GLN : amide:sc= -0.441 X(o=-0.44,f=-0.9) USER MOD Single : A 24 THR OG1 : rot -72:sc= 1.01 USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0459) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0281) USER MOD Single : A 31 ASN : amide:sc= 0.633 K(o=0.63,f=-3.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.32 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.74) USER MOD Single : A 44 ASN : amide:sc= -0.058 K(o=-0.058,f=-6.7!) USER MOD Single : A 47 THR OG1 : rot -33:sc= 1.22 USER MOD Single : A 52 LYS NZ :NH3+ 157:sc= 0.0116 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.234 -13.940 3.467 1.00 0.00 N ATOM 2 CA ALA A 1 1.112 -14.812 3.862 1.00 0.00 C ATOM 3 C ALA A 1 0.652 -15.702 2.705 1.00 0.00 C ATOM 4 O ALA A 1 1.114 -15.545 1.576 1.00 0.00 O ATOM 5 CB ALA A 1 -0.039 -13.977 4.430 1.00 0.00 C ATOM 0 H1 ALA A 1 3.074 -14.177 4.032 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.445 -14.081 2.458 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.976 -12.946 3.631 1.00 0.00 H new ATOM 0 HA ALA A 1 1.463 -15.480 4.648 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.859 -14.635 4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.308 -13.427 5.305 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.386 -13.273 3.673 1.00 0.00 H new ATOM 13 N ARG A 2 -0.251 -16.647 2.998 1.00 0.00 N ATOM 14 CA ARG A 2 -0.733 -17.640 2.046 1.00 0.00 C ATOM 15 C ARG A 2 -1.399 -16.965 0.845 1.00 0.00 C ATOM 16 O ARG A 2 -2.154 -16.008 1.009 1.00 0.00 O ATOM 17 CB ARG A 2 -1.710 -18.600 2.737 1.00 0.00 C ATOM 18 CG ARG A 2 -1.030 -19.397 3.858 1.00 0.00 C ATOM 19 CD ARG A 2 -2.021 -20.378 4.492 1.00 0.00 C ATOM 20 NE ARG A 2 -1.408 -21.116 5.605 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.589 -22.174 5.482 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.249 -22.651 4.276 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.103 -22.762 6.584 1.00 0.00 N ATOM 0 H ARG A 2 -0.671 -16.739 3.923 1.00 0.00 H new ATOM 0 HA ARG A 2 0.120 -18.211 1.679 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.545 -18.034 3.149 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.124 -19.289 2.001 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.175 -19.942 3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.647 -18.715 4.617 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.894 -19.834 4.852 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.372 -21.081 3.737 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.622 -20.798 6.550 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.613 -22.210 3.432 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.374 -23.455 4.203 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.356 -22.406 7.506 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.519 -23.566 6.501 1.00 0.00 H new ATOM 37 N GLN A 3 -1.110 -17.470 -0.361 1.00 0.00 N ATOM 38 CA GLN A 3 -1.586 -16.894 -1.611 1.00 0.00 C ATOM 39 C GLN A 3 -3.105 -17.015 -1.725 1.00 0.00 C ATOM 40 O GLN A 3 -3.786 -16.025 -1.985 1.00 0.00 O ATOM 41 CB GLN A 3 -0.901 -17.566 -2.813 1.00 0.00 C ATOM 42 CG GLN A 3 0.631 -17.620 -2.712 1.00 0.00 C ATOM 43 CD GLN A 3 1.257 -16.274 -2.362 1.00 0.00 C ATOM 44 OE1 GLN A 3 1.892 -16.142 -1.319 1.00 0.00 O ATOM 45 NE2 GLN A 3 1.086 -15.273 -3.228 1.00 0.00 N ATOM 0 H GLN A 3 -0.532 -18.300 -0.490 1.00 0.00 H new ATOM 0 HA GLN A 3 -1.328 -15.835 -1.614 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.284 -18.582 -2.915 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -1.176 -17.029 -3.721 1.00 0.00 H new ATOM 0 HG2 GLN A 3 0.913 -18.353 -1.956 1.00 0.00 H new ATOM 0 HG3 GLN A 3 1.039 -17.968 -3.661 1.00 0.00 H new ATOM 0 HE21 GLN A 3 0.551 -15.424 -4.083 1.00 0.00 H new ATOM 0 HE22 GLN A 3 1.490 -14.357 -3.034 1.00 0.00 H new ATOM 54 N GLU A 4 -3.628 -18.232 -1.529 1.00 0.00 N ATOM 55 CA GLU A 4 -5.041 -18.545 -1.692 1.00 0.00 C ATOM 56 C GLU A 4 -5.814 -18.201 -0.416 1.00 0.00 C ATOM 57 O GLU A 4 -6.457 -19.063 0.182 1.00 0.00 O ATOM 58 CB GLU A 4 -5.201 -20.022 -2.091 1.00 0.00 C ATOM 59 CG GLU A 4 -4.365 -20.407 -3.320 1.00 0.00 C ATOM 60 CD GLU A 4 -4.630 -19.490 -4.513 1.00 0.00 C ATOM 61 OE1 GLU A 4 -5.713 -19.643 -5.118 1.00 0.00 O ATOM 62 OE2 GLU A 4 -3.745 -18.652 -4.795 1.00 0.00 O ATOM 0 H GLU A 4 -3.066 -19.036 -1.248 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.463 -17.937 -2.493 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.912 -20.653 -1.250 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.252 -20.225 -2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.306 -20.368 -3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.588 -21.437 -3.600 1.00 0.00 H new ATOM 69 N ASN A 5 -5.753 -16.926 -0.015 1.00 0.00 N ATOM 70 CA ASN A 5 -6.487 -16.373 1.110 1.00 0.00 C ATOM 71 C ASN A 5 -7.728 -15.679 0.538 1.00 0.00 C ATOM 72 O ASN A 5 -7.569 -14.754 -0.258 1.00 0.00 O ATOM 73 CB ASN A 5 -5.574 -15.394 1.864 1.00 0.00 C ATOM 74 CG ASN A 5 -6.211 -14.815 3.129 1.00 0.00 C ATOM 75 OD1 ASN A 5 -7.404 -14.969 3.375 1.00 0.00 O ATOM 76 ND2 ASN A 5 -5.405 -14.139 3.948 1.00 0.00 N ATOM 0 H ASN A 5 -5.170 -16.234 -0.486 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.800 -17.139 1.819 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.650 -15.906 2.134 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.302 -14.576 1.197 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.775 -13.732 4.807 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.418 -14.028 3.716 1.00 0.00 H new ATOM 83 N PRO A 6 -8.954 -16.105 0.898 1.00 0.00 N ATOM 84 CA PRO A 6 -10.185 -15.545 0.359 1.00 0.00 C ATOM 85 C PRO A 6 -10.471 -14.180 0.996 1.00 0.00 C ATOM 86 O PRO A 6 -11.322 -14.048 1.873 1.00 0.00 O ATOM 87 CB PRO A 6 -11.261 -16.592 0.660 1.00 0.00 C ATOM 88 CG PRO A 6 -10.771 -17.223 1.961 1.00 0.00 C ATOM 89 CD PRO A 6 -9.252 -17.221 1.784 1.00 0.00 C ATOM 0 HA PRO A 6 -10.137 -15.351 -0.712 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.245 -16.138 0.777 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -11.343 -17.328 -0.140 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -11.078 -16.645 2.832 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -11.162 -18.232 2.094 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.747 -17.104 2.743 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.908 -18.162 1.356 1.00 0.00 H new ATOM 97 N CYS A 7 -9.738 -13.163 0.534 1.00 0.00 N ATOM 98 CA CYS A 7 -9.805 -11.795 1.023 1.00 0.00 C ATOM 99 C CYS A 7 -10.976 -11.031 0.397 1.00 0.00 C ATOM 100 O CYS A 7 -11.686 -11.553 -0.462 1.00 0.00 O ATOM 101 CB CYS A 7 -8.480 -11.099 0.695 1.00 0.00 C ATOM 102 SG CYS A 7 -6.994 -11.775 1.471 1.00 0.00 S ATOM 0 H CYS A 7 -9.059 -13.281 -0.218 1.00 0.00 H new ATOM 0 HA CYS A 7 -9.970 -11.809 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.341 -11.124 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.566 -10.051 0.981 1.00 0.00 H new ATOM 107 N GLY A 8 -11.162 -9.778 0.831 1.00 0.00 N ATOM 108 CA GLY A 8 -12.168 -8.863 0.314 1.00 0.00 C ATOM 109 C GLY A 8 -11.703 -7.414 0.488 1.00 0.00 C ATOM 110 O GLY A 8 -10.686 -7.171 1.138 1.00 0.00 O ATOM 0 H GLY A 8 -10.596 -9.368 1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.351 -9.070 -0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.112 -9.015 0.837 1.00 0.00 H new ATOM 114 N PRO A 9 -12.432 -6.447 -0.092 1.00 0.00 N ATOM 115 CA PRO A 9 -12.068 -5.039 -0.078 1.00 0.00 C ATOM 116 C PRO A 9 -12.165 -4.466 1.336 1.00 0.00 C ATOM 117 O PRO A 9 -13.132 -4.720 2.051 1.00 0.00 O ATOM 118 CB PRO A 9 -13.044 -4.353 -1.038 1.00 0.00 C ATOM 119 CG PRO A 9 -14.276 -5.255 -0.991 1.00 0.00 C ATOM 120 CD PRO A 9 -13.671 -6.649 -0.823 1.00 0.00 C ATOM 0 HA PRO A 9 -11.036 -4.881 -0.391 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.277 -3.337 -0.717 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.635 -4.283 -2.046 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -14.934 -4.997 -0.161 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -14.868 -5.179 -1.903 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -14.347 -7.307 -0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.485 -7.116 -1.790 1.00 0.00 H new ATOM 128 N CYS A 10 -11.149 -3.689 1.728 1.00 0.00 N ATOM 129 CA CYS A 10 -11.084 -3.050 3.034 1.00 0.00 C ATOM 130 C CYS A 10 -12.009 -1.835 3.061 1.00 0.00 C ATOM 131 O CYS A 10 -12.737 -1.627 4.029 1.00 0.00 O ATOM 132 CB CYS A 10 -9.646 -2.622 3.357 1.00 0.00 C ATOM 133 SG CYS A 10 -8.360 -3.867 3.078 1.00 0.00 S ATOM 0 H CYS A 10 -10.343 -3.488 1.136 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.407 -3.767 3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.407 -1.743 2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.606 -2.316 4.402 1.00 0.00 H new ATOM 138 N SER A 11 -11.963 -1.032 1.990 1.00 0.00 N ATOM 139 CA SER A 11 -12.744 0.184 1.849 1.00 0.00 C ATOM 140 C SER A 11 -14.208 -0.132 1.507 1.00 0.00 C ATOM 141 O SER A 11 -14.597 -1.294 1.400 1.00 0.00 O ATOM 142 CB SER A 11 -12.075 1.084 0.803 1.00 0.00 C ATOM 143 OG SER A 11 -12.152 0.496 -0.479 1.00 0.00 O ATOM 0 H SER A 11 -11.366 -1.222 1.185 1.00 0.00 H new ATOM 0 HA SER A 11 -12.769 0.720 2.798 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.560 2.060 0.791 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.032 1.250 1.071 1.00 0.00 H new ATOM 0 HG SER A 11 -11.892 1.154 -1.157 1.00 0.00 H new ATOM 149 N GLU A 12 -15.019 0.923 1.353 1.00 0.00 N ATOM 150 CA GLU A 12 -16.465 0.853 1.200 1.00 0.00 C ATOM 151 C GLU A 12 -16.853 0.197 -0.132 1.00 0.00 C ATOM 152 O GLU A 12 -17.160 -0.993 -0.158 1.00 0.00 O ATOM 153 CB GLU A 12 -17.032 2.270 1.410 1.00 0.00 C ATOM 154 CG GLU A 12 -18.564 2.358 1.459 1.00 0.00 C ATOM 155 CD GLU A 12 -19.216 2.422 0.080 1.00 0.00 C ATOM 156 OE1 GLU A 12 -18.799 3.299 -0.710 1.00 0.00 O ATOM 157 OE2 GLU A 12 -20.123 1.596 -0.160 1.00 0.00 O ATOM 0 H GLU A 12 -14.666 1.880 1.332 1.00 0.00 H new ATOM 0 HA GLU A 12 -16.912 0.204 1.953 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -16.631 2.671 2.341 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -16.672 2.911 0.605 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -18.952 1.492 1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -18.851 3.242 2.029 1.00 0.00 H new ATOM 164 N ARG A 13 -16.857 0.963 -1.230 1.00 0.00 N ATOM 165 CA ARG A 13 -17.158 0.464 -2.565 1.00 0.00 C ATOM 166 C ARG A 13 -16.412 1.319 -3.585 1.00 0.00 C ATOM 167 O ARG A 13 -15.416 0.878 -4.155 1.00 0.00 O ATOM 168 CB ARG A 13 -18.676 0.467 -2.797 1.00 0.00 C ATOM 169 CG ARG A 13 -19.063 -0.072 -4.184 1.00 0.00 C ATOM 170 CD ARG A 13 -20.444 0.447 -4.591 1.00 0.00 C ATOM 171 NE ARG A 13 -20.406 1.895 -4.847 1.00 0.00 N ATOM 172 CZ ARG A 13 -21.482 2.667 -5.063 1.00 0.00 C ATOM 173 NH1 ARG A 13 -22.715 2.141 -5.072 1.00 0.00 N ATOM 174 NH2 ARG A 13 -21.321 3.981 -5.273 1.00 0.00 N ATOM 0 H ARG A 13 -16.647 1.961 -1.209 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.824 -0.568 -2.675 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.158 -0.137 -2.029 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.055 1.483 -2.688 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -18.320 0.235 -4.921 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -19.067 -1.162 -4.170 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -20.784 -0.076 -5.485 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -21.165 0.232 -3.802 1.00 0.00 H new ATOM 0 HE ARG A 13 -19.492 2.347 -4.861 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -22.844 1.142 -4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -23.524 2.740 -5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -20.385 4.387 -5.268 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -22.134 4.574 -5.438 1.00 0.00 H new ATOM 188 N ARG A 14 -16.897 2.550 -3.803 1.00 0.00 N ATOM 189 CA ARG A 14 -16.333 3.491 -4.762 1.00 0.00 C ATOM 190 C ARG A 14 -14.969 4.050 -4.328 1.00 0.00 C ATOM 191 O ARG A 14 -14.356 4.815 -5.073 1.00 0.00 O ATOM 192 CB ARG A 14 -17.359 4.580 -5.126 1.00 0.00 C ATOM 193 CG ARG A 14 -18.109 5.250 -3.961 1.00 0.00 C ATOM 194 CD ARG A 14 -17.222 5.828 -2.854 1.00 0.00 C ATOM 195 NE ARG A 14 -16.158 6.685 -3.393 1.00 0.00 N ATOM 196 CZ ARG A 14 -15.371 7.494 -2.668 1.00 0.00 C ATOM 197 NH1 ARG A 14 -15.568 7.660 -1.353 1.00 0.00 N ATOM 198 NH2 ARG A 14 -14.366 8.145 -3.266 1.00 0.00 N ATOM 0 H ARG A 14 -17.707 2.919 -3.305 1.00 0.00 H new ATOM 0 HA ARG A 14 -16.118 2.939 -5.677 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -16.842 5.358 -5.688 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -18.098 4.139 -5.796 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -18.728 6.052 -4.363 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -18.784 4.518 -3.517 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -17.836 6.404 -2.161 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -16.777 5.013 -2.283 1.00 0.00 H new ATOM 0 HE ARG A 14 -16.005 6.663 -4.401 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -16.328 7.166 -0.885 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.958 8.280 -0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -14.203 8.024 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.763 8.762 -2.722 1.00 0.00 H new ATOM 212 N LYS A 15 -14.481 3.653 -3.146 1.00 0.00 N ATOM 213 CA LYS A 15 -13.139 3.908 -2.643 1.00 0.00 C ATOM 214 C LYS A 15 -12.141 2.975 -3.343 1.00 0.00 C ATOM 215 O LYS A 15 -11.434 2.199 -2.700 1.00 0.00 O ATOM 216 CB LYS A 15 -13.173 3.746 -1.121 1.00 0.00 C ATOM 217 CG LYS A 15 -13.963 4.883 -0.460 1.00 0.00 C ATOM 218 CD LYS A 15 -13.915 4.776 1.068 1.00 0.00 C ATOM 219 CE LYS A 15 -14.735 5.880 1.746 1.00 0.00 C ATOM 220 NZ LYS A 15 -16.180 5.720 1.512 1.00 0.00 N ATOM 0 H LYS A 15 -15.046 3.118 -2.486 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.804 4.922 -2.863 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -13.626 2.788 -0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.155 3.732 -0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.554 5.844 -0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -14.999 4.853 -0.797 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -14.294 3.802 1.375 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.880 4.835 1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -14.539 5.870 2.818 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.413 6.852 1.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.695 6.497 1.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.370 5.738 0.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -16.497 4.812 1.907 1.00 0.00 H new ATOM 234 N HIS A 16 -12.083 3.079 -4.678 1.00 0.00 N ATOM 235 CA HIS A 16 -11.184 2.332 -5.549 1.00 0.00 C ATOM 236 C HIS A 16 -9.739 2.831 -5.435 1.00 0.00 C ATOM 237 O HIS A 16 -8.817 2.142 -5.867 1.00 0.00 O ATOM 238 CB HIS A 16 -11.661 2.466 -7.001 1.00 0.00 C ATOM 239 CG HIS A 16 -13.083 2.022 -7.241 1.00 0.00 C ATOM 240 ND1 HIS A 16 -13.601 0.844 -6.727 1.00 0.00 N ATOM 241 CD2 HIS A 16 -14.106 2.579 -7.970 1.00 0.00 C ATOM 242 CE1 HIS A 16 -14.866 0.738 -7.169 1.00 0.00 C ATOM 243 NE2 HIS A 16 -15.235 1.766 -7.935 1.00 0.00 N ATOM 0 H HIS A 16 -12.690 3.715 -5.196 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.201 1.287 -5.239 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -11.564 3.508 -7.306 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.000 1.883 -7.642 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -14.043 3.519 -8.498 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -15.515 -0.091 -6.929 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -16.135 1.920 -8.389 1.00 0.00 H new ATOM 251 N LEU A 17 -9.541 4.021 -4.852 1.00 0.00 N ATOM 252 CA LEU A 17 -8.235 4.612 -4.596 1.00 0.00 C ATOM 253 C LEU A 17 -7.422 3.786 -3.588 1.00 0.00 C ATOM 254 O LEU A 17 -6.211 3.980 -3.477 1.00 0.00 O ATOM 255 CB LEU A 17 -8.424 6.063 -4.130 1.00 0.00 C ATOM 256 CG LEU A 17 -9.247 6.916 -5.116 1.00 0.00 C ATOM 257 CD1 LEU A 17 -9.395 8.335 -4.564 1.00 0.00 C ATOM 258 CD2 LEU A 17 -8.602 6.986 -6.506 1.00 0.00 C ATOM 0 H LEU A 17 -10.312 4.611 -4.539 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.657 4.611 -5.520 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.918 6.064 -3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.446 6.523 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.221 6.439 -5.223 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.977 8.938 -5.261 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.905 8.300 -3.601 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.408 8.780 -4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.220 7.598 -7.163 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.609 7.429 -6.425 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.518 5.981 -6.919 1.00 0.00 H new ATOM 270 N PHE A 18 -8.075 2.851 -2.883 1.00 0.00 N ATOM 271 CA PHE A 18 -7.425 1.851 -2.056 1.00 0.00 C ATOM 272 C PHE A 18 -7.135 0.636 -2.932 1.00 0.00 C ATOM 273 O PHE A 18 -8.000 0.190 -3.685 1.00 0.00 O ATOM 274 CB PHE A 18 -8.338 1.424 -0.905 1.00 0.00 C ATOM 275 CG PHE A 18 -8.622 2.480 0.149 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.455 3.582 -0.135 1.00 0.00 C ATOM 277 CD2 PHE A 18 -8.124 2.305 1.455 1.00 0.00 C ATOM 278 CE1 PHE A 18 -9.774 4.504 0.877 1.00 0.00 C ATOM 279 CE2 PHE A 18 -8.450 3.224 2.467 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.278 4.323 2.179 1.00 0.00 C ATOM 0 H PHE A 18 -9.092 2.776 -2.879 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.509 2.265 -1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.288 1.094 -1.325 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.890 0.560 -0.414 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.848 3.718 -1.132 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.489 1.461 1.680 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.402 5.354 0.653 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.064 3.086 3.466 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.532 5.027 2.957 1.00 0.00 H new ATOM 290 N VAL A 19 -5.917 0.106 -2.811 1.00 0.00 N ATOM 291 CA VAL A 19 -5.456 -1.099 -3.488 1.00 0.00 C ATOM 292 C VAL A 19 -5.203 -2.178 -2.435 1.00 0.00 C ATOM 293 O VAL A 19 -4.675 -1.890 -1.361 1.00 0.00 O ATOM 294 CB VAL A 19 -4.228 -0.814 -4.373 1.00 0.00 C ATOM 295 CG1 VAL A 19 -4.625 0.079 -5.556 1.00 0.00 C ATOM 296 CG2 VAL A 19 -3.057 -0.160 -3.627 1.00 0.00 C ATOM 0 H VAL A 19 -5.201 0.522 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.222 -1.462 -4.174 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.881 -1.789 -4.716 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.749 0.274 -6.175 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.386 -0.424 -6.152 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.022 1.023 -5.182 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.232 0.008 -4.320 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.379 0.794 -3.209 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.727 -0.816 -2.822 1.00 0.00 H new ATOM 306 N GLN A 20 -5.618 -3.412 -2.745 1.00 0.00 N ATOM 307 CA GLN A 20 -5.672 -4.535 -1.821 1.00 0.00 C ATOM 308 C GLN A 20 -4.495 -5.487 -2.039 1.00 0.00 C ATOM 309 O GLN A 20 -4.023 -5.649 -3.163 1.00 0.00 O ATOM 310 CB GLN A 20 -7.016 -5.247 -2.031 1.00 0.00 C ATOM 311 CG GLN A 20 -7.220 -6.442 -1.092 1.00 0.00 C ATOM 312 CD GLN A 20 -8.572 -7.115 -1.309 1.00 0.00 C ATOM 313 OE1 GLN A 20 -9.519 -6.504 -1.799 1.00 0.00 O ATOM 314 NE2 GLN A 20 -8.661 -8.393 -0.946 1.00 0.00 N ATOM 0 H GLN A 20 -5.936 -3.658 -3.683 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.595 -4.181 -0.793 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.826 -4.533 -1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.081 -5.590 -3.064 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.423 -7.169 -1.252 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.143 -6.107 -0.057 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.852 -8.866 -0.543 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.538 -8.899 -1.071 1.00 0.00 H new ATOM 323 N ASP A 21 -4.046 -6.127 -0.951 1.00 0.00 N ATOM 324 CA ASP A 21 -3.042 -7.178 -0.954 1.00 0.00 C ATOM 325 C ASP A 21 -3.765 -8.523 -0.802 1.00 0.00 C ATOM 326 O ASP A 21 -4.422 -8.732 0.216 1.00 0.00 O ATOM 327 CB ASP A 21 -2.068 -6.949 0.206 1.00 0.00 C ATOM 328 CG ASP A 21 -0.995 -8.031 0.234 1.00 0.00 C ATOM 329 OD1 ASP A 21 0.035 -7.836 -0.447 1.00 0.00 O ATOM 330 OD2 ASP A 21 -1.230 -9.041 0.931 1.00 0.00 O ATOM 0 H ASP A 21 -4.390 -5.913 -0.015 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.472 -7.174 -1.883 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.600 -5.969 0.106 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.613 -6.947 1.150 1.00 0.00 H new ATOM 335 N PRO A 22 -3.672 -9.440 -1.780 1.00 0.00 N ATOM 336 CA PRO A 22 -4.447 -10.674 -1.794 1.00 0.00 C ATOM 337 C PRO A 22 -3.926 -11.735 -0.816 1.00 0.00 C ATOM 338 O PRO A 22 -4.606 -12.737 -0.607 1.00 0.00 O ATOM 339 CB PRO A 22 -4.368 -11.172 -3.240 1.00 0.00 C ATOM 340 CG PRO A 22 -2.995 -10.680 -3.693 1.00 0.00 C ATOM 341 CD PRO A 22 -2.874 -9.328 -2.990 1.00 0.00 C ATOM 0 HA PRO A 22 -5.469 -10.486 -1.465 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.448 -12.257 -3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.168 -10.759 -3.854 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.201 -11.364 -3.394 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.938 -10.579 -4.777 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.834 -9.101 -2.754 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.239 -8.522 -3.626 1.00 0.00 H new ATOM 349 N GLN A 23 -2.743 -11.535 -0.218 1.00 0.00 N ATOM 350 CA GLN A 23 -2.125 -12.511 0.670 1.00 0.00 C ATOM 351 C GLN A 23 -2.580 -12.278 2.111 1.00 0.00 C ATOM 352 O GLN A 23 -2.947 -13.227 2.800 1.00 0.00 O ATOM 353 CB GLN A 23 -0.597 -12.417 0.579 1.00 0.00 C ATOM 354 CG GLN A 23 -0.074 -12.765 -0.817 1.00 0.00 C ATOM 355 CD GLN A 23 1.440 -12.589 -0.897 1.00 0.00 C ATOM 356 OE1 GLN A 23 1.927 -11.709 -1.601 1.00 0.00 O ATOM 357 NE2 GLN A 23 2.191 -13.424 -0.178 1.00 0.00 N ATOM 0 H GLN A 23 -2.191 -10.686 -0.342 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.435 -13.509 0.361 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.281 -11.407 0.841 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.150 -13.091 1.310 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.337 -13.794 -1.061 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.557 -12.129 -1.559 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.749 -14.143 0.395 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.208 -13.344 -0.201 1.00 0.00 H new ATOM 366 N THR A 24 -2.541 -11.018 2.561 1.00 0.00 N ATOM 367 CA THR A 24 -2.833 -10.613 3.932 1.00 0.00 C ATOM 368 C THR A 24 -4.256 -10.066 4.077 1.00 0.00 C ATOM 369 O THR A 24 -4.781 -10.050 5.188 1.00 0.00 O ATOM 370 CB THR A 24 -1.825 -9.545 4.382 1.00 0.00 C ATOM 371 OG1 THR A 24 -1.956 -8.382 3.589 1.00 0.00 O ATOM 372 CG2 THR A 24 -0.379 -10.048 4.321 1.00 0.00 C ATOM 0 H THR A 24 -2.297 -10.232 1.959 1.00 0.00 H new ATOM 0 HA THR A 24 -2.750 -11.498 4.563 1.00 0.00 H new ATOM 0 HB THR A 24 -2.052 -9.311 5.422 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.603 -8.557 2.692 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.296 -9.257 4.649 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.267 -10.914 4.974 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.135 -10.332 3.297 1.00 0.00 H new ATOM 380 N CYS A 25 -4.857 -9.597 2.973 1.00 0.00 N ATOM 381 CA CYS A 25 -6.152 -8.923 2.919 1.00 0.00 C ATOM 382 C CYS A 25 -6.075 -7.466 3.381 1.00 0.00 C ATOM 383 O CYS A 25 -7.105 -6.800 3.439 1.00 0.00 O ATOM 384 CB CYS A 25 -7.261 -9.678 3.672 1.00 0.00 C ATOM 385 SG CYS A 25 -7.355 -11.477 3.462 1.00 0.00 S ATOM 0 H CYS A 25 -4.428 -9.684 2.052 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.427 -8.923 1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.144 -9.471 4.736 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.219 -9.255 3.369 1.00 0.00 H new ATOM 390 N LYS A 26 -4.876 -6.959 3.698 1.00 0.00 N ATOM 391 CA LYS A 26 -4.676 -5.561 4.052 1.00 0.00 C ATOM 392 C LYS A 26 -4.788 -4.700 2.793 1.00 0.00 C ATOM 393 O LYS A 26 -4.730 -5.220 1.679 1.00 0.00 O ATOM 394 CB LYS A 26 -3.303 -5.388 4.714 1.00 0.00 C ATOM 395 CG LYS A 26 -3.204 -6.188 6.019 1.00 0.00 C ATOM 396 CD LYS A 26 -1.811 -6.024 6.637 1.00 0.00 C ATOM 397 CE LYS A 26 -1.638 -6.888 7.892 1.00 0.00 C ATOM 398 NZ LYS A 26 -2.562 -6.491 8.968 1.00 0.00 N ATOM 0 H LYS A 26 -4.020 -7.514 3.714 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.440 -5.243 4.761 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.523 -5.714 4.026 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.127 -4.332 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.964 -5.846 6.722 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.401 -7.242 5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.053 -6.295 5.902 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.648 -4.977 6.892 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.806 -7.934 7.638 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.611 -6.808 8.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.344 -7.031 9.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.455 -5.474 9.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.540 -6.687 8.675 1.00 0.00 H new ATOM 412 N CYS A 27 -4.950 -3.383 2.969 1.00 0.00 N ATOM 413 CA CYS A 27 -5.027 -2.430 1.871 1.00 0.00 C ATOM 414 C CYS A 27 -4.189 -1.198 2.188 1.00 0.00 C ATOM 415 O CYS A 27 -3.913 -0.908 3.352 1.00 0.00 O ATOM 416 CB CYS A 27 -6.477 -2.013 1.601 1.00 0.00 C ATOM 417 SG CYS A 27 -7.636 -3.356 1.228 1.00 0.00 S ATOM 0 H CYS A 27 -5.031 -2.951 3.890 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.637 -2.915 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.847 -1.473 2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.483 -1.313 0.766 1.00 0.00 H new ATOM 422 N SER A 28 -3.798 -0.473 1.135 1.00 0.00 N ATOM 423 CA SER A 28 -3.104 0.801 1.227 1.00 0.00 C ATOM 424 C SER A 28 -3.646 1.737 0.151 1.00 0.00 C ATOM 425 O SER A 28 -4.038 1.286 -0.922 1.00 0.00 O ATOM 426 CB SER A 28 -1.594 0.592 1.077 1.00 0.00 C ATOM 427 OG SER A 28 -1.295 -0.061 -0.140 1.00 0.00 O ATOM 0 H SER A 28 -3.963 -0.770 0.173 1.00 0.00 H new ATOM 0 HA SER A 28 -3.277 1.251 2.204 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.084 1.555 1.113 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.219 0.001 1.913 1.00 0.00 H new ATOM 0 HG SER A 28 -0.326 -0.183 -0.216 1.00 0.00 H new ATOM 433 N CYS A 29 -3.669 3.040 0.442 1.00 0.00 N ATOM 434 CA CYS A 29 -4.086 4.055 -0.512 1.00 0.00 C ATOM 435 C CYS A 29 -2.972 4.368 -1.505 1.00 0.00 C ATOM 436 O CYS A 29 -1.840 4.639 -1.110 1.00 0.00 O ATOM 437 CB CYS A 29 -4.545 5.316 0.216 1.00 0.00 C ATOM 438 SG CYS A 29 -6.096 5.063 1.102 1.00 0.00 S ATOM 0 H CYS A 29 -3.397 3.416 1.350 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.930 3.663 -1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.773 5.629 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.667 6.125 -0.504 1.00 0.00 H new ATOM 443 N LYS A 30 -3.318 4.349 -2.798 1.00 0.00 N ATOM 444 CA LYS A 30 -2.454 4.788 -3.882 1.00 0.00 C ATOM 445 C LYS A 30 -2.114 6.270 -3.698 1.00 0.00 C ATOM 446 O LYS A 30 -0.959 6.669 -3.831 1.00 0.00 O ATOM 447 CB LYS A 30 -3.177 4.536 -5.212 1.00 0.00 C ATOM 448 CG LYS A 30 -2.331 4.954 -6.421 1.00 0.00 C ATOM 449 CD LYS A 30 -2.979 4.542 -7.752 1.00 0.00 C ATOM 450 CE LYS A 30 -4.387 5.115 -7.968 1.00 0.00 C ATOM 451 NZ LYS A 30 -4.412 6.584 -7.860 1.00 0.00 N ATOM 0 H LYS A 30 -4.228 4.019 -3.119 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.517 4.231 -3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.426 3.478 -5.293 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.118 5.086 -5.222 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.189 6.035 -6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.342 4.502 -6.345 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.337 4.865 -8.572 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.030 3.454 -7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.751 4.818 -8.952 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.069 4.687 -7.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.358 6.935 -8.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.188 6.864 -6.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.708 6.992 -8.508 1.00 0.00 H new ATOM 465 N ASN A 31 -3.134 7.075 -3.381 1.00 0.00 N ATOM 466 CA ASN A 31 -3.003 8.488 -3.071 1.00 0.00 C ATOM 467 C ASN A 31 -2.467 8.634 -1.646 1.00 0.00 C ATOM 468 O ASN A 31 -3.144 8.252 -0.693 1.00 0.00 O ATOM 469 CB ASN A 31 -4.376 9.153 -3.215 1.00 0.00 C ATOM 470 CG ASN A 31 -4.348 10.638 -2.869 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.293 11.264 -2.833 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.524 11.210 -2.619 1.00 0.00 N ATOM 0 H ASN A 31 -4.098 6.744 -3.334 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.307 8.974 -3.755 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.730 9.029 -4.238 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.091 8.646 -2.567 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.570 12.202 -2.388 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.379 10.656 -2.659 1.00 0.00 H new ATOM 479 N THR A 32 -1.255 9.185 -1.512 1.00 0.00 N ATOM 480 CA THR A 32 -0.571 9.350 -0.236 1.00 0.00 C ATOM 481 C THR A 32 -0.613 10.806 0.227 1.00 0.00 C ATOM 482 O THR A 32 -0.881 11.718 -0.556 1.00 0.00 O ATOM 483 CB THR A 32 0.885 8.875 -0.361 1.00 0.00 C ATOM 484 OG1 THR A 32 1.561 9.627 -1.348 1.00 0.00 O ATOM 485 CG2 THR A 32 0.969 7.384 -0.701 1.00 0.00 C ATOM 0 H THR A 32 -0.717 9.533 -2.306 1.00 0.00 H new ATOM 0 HA THR A 32 -1.085 8.745 0.511 1.00 0.00 H new ATOM 0 HB THR A 32 1.363 9.027 0.607 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.488 9.317 -1.418 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.015 7.087 -0.781 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.486 6.804 0.085 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.466 7.198 -1.650 1.00 0.00 H new ATOM 493 N ASP A 33 -0.310 11.009 1.514 1.00 0.00 N ATOM 494 CA ASP A 33 -0.085 12.321 2.104 1.00 0.00 C ATOM 495 C ASP A 33 1.052 13.045 1.383 1.00 0.00 C ATOM 496 O ASP A 33 0.988 14.258 1.216 1.00 0.00 O ATOM 497 CB ASP A 33 0.201 12.179 3.604 1.00 0.00 C ATOM 498 CG ASP A 33 1.489 11.405 3.882 1.00 0.00 C ATOM 499 OD1 ASP A 33 1.450 10.164 3.732 1.00 0.00 O ATOM 500 OD2 ASP A 33 2.490 12.067 4.230 1.00 0.00 O ATOM 0 H ASP A 33 -0.214 10.246 2.184 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.985 12.924 1.987 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.272 13.170 4.053 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.635 11.671 4.084 1.00 0.00 H new ATOM 505 N SER A 34 2.076 12.301 0.947 1.00 0.00 N ATOM 506 CA SER A 34 3.184 12.830 0.168 1.00 0.00 C ATOM 507 C SER A 34 2.689 13.377 -1.173 1.00 0.00 C ATOM 508 O SER A 34 3.067 14.483 -1.554 1.00 0.00 O ATOM 509 CB SER A 34 4.238 11.737 -0.026 1.00 0.00 C ATOM 510 OG SER A 34 5.363 12.253 -0.706 1.00 0.00 O ATOM 0 H SER A 34 2.152 11.301 1.132 1.00 0.00 H new ATOM 0 HA SER A 34 3.641 13.660 0.706 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.541 11.339 0.943 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.812 10.908 -0.591 1.00 0.00 H new ATOM 0 HG SER A 34 6.029 11.544 -0.822 1.00 0.00 H new ATOM 516 N ARG A 35 1.844 12.615 -1.882 1.00 0.00 N ATOM 517 CA ARG A 35 1.295 13.034 -3.166 1.00 0.00 C ATOM 518 C ARG A 35 0.481 14.320 -3.003 1.00 0.00 C ATOM 519 O ARG A 35 0.678 15.269 -3.759 1.00 0.00 O ATOM 520 CB ARG A 35 0.448 11.911 -3.781 1.00 0.00 C ATOM 521 CG ARG A 35 0.250 12.145 -5.284 1.00 0.00 C ATOM 522 CD ARG A 35 -0.782 11.171 -5.862 1.00 0.00 C ATOM 523 NE ARG A 35 -2.144 11.541 -5.456 1.00 0.00 N ATOM 524 CZ ARG A 35 -2.916 12.462 -6.059 1.00 0.00 C ATOM 525 NH1 ARG A 35 -2.482 13.136 -7.134 1.00 0.00 N ATOM 526 NH2 ARG A 35 -4.139 12.716 -5.577 1.00 0.00 N ATOM 0 H ARG A 35 1.527 11.695 -1.577 1.00 0.00 H new ATOM 0 HA ARG A 35 2.118 13.242 -3.849 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.936 10.950 -3.618 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.521 11.865 -3.284 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.077 13.171 -5.456 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.201 12.023 -5.803 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.712 11.166 -6.950 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.561 10.159 -5.524 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.538 11.058 -4.648 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.551 12.954 -7.509 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.083 13.831 -7.577 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.479 12.212 -4.758 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.731 13.413 -6.029 1.00 0.00 H new ATOM 540 N CYS A 36 -0.418 14.358 -2.011 1.00 0.00 N ATOM 541 CA CYS A 36 -1.202 15.549 -1.714 1.00 0.00 C ATOM 542 C CYS A 36 -0.292 16.727 -1.356 1.00 0.00 C ATOM 543 O CYS A 36 -0.496 17.827 -1.859 1.00 0.00 O ATOM 544 CB CYS A 36 -2.215 15.275 -0.595 1.00 0.00 C ATOM 545 SG CYS A 36 -3.468 14.008 -0.927 1.00 0.00 S ATOM 0 H CYS A 36 -0.617 13.566 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.760 15.817 -2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.664 14.983 0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.728 16.209 -0.363 1.00 0.00 H new ATOM 550 N LYS A 37 0.717 16.502 -0.506 1.00 0.00 N ATOM 551 CA LYS A 37 1.659 17.526 -0.065 1.00 0.00 C ATOM 552 C LYS A 37 2.451 18.104 -1.242 1.00 0.00 C ATOM 553 O LYS A 37 2.739 19.300 -1.254 1.00 0.00 O ATOM 554 CB LYS A 37 2.577 16.941 1.015 1.00 0.00 C ATOM 555 CG LYS A 37 3.548 17.985 1.582 1.00 0.00 C ATOM 556 CD LYS A 37 4.246 17.491 2.856 1.00 0.00 C ATOM 557 CE LYS A 37 5.096 16.238 2.613 1.00 0.00 C ATOM 558 NZ LYS A 37 5.843 15.858 3.823 1.00 0.00 N ATOM 0 H LYS A 37 0.901 15.584 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 37 1.104 18.359 0.367 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.970 16.536 1.824 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.144 16.110 0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.298 18.229 0.829 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.005 18.904 1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.880 18.285 3.250 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.496 17.275 3.617 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.453 15.413 2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.793 16.421 1.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.409 15.007 3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.473 16.637 4.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.175 15.661 4.596 1.00 0.00 H new ATOM 572 N ALA A 38 2.784 17.272 -2.236 1.00 0.00 N ATOM 573 CA ALA A 38 3.429 17.711 -3.467 1.00 0.00 C ATOM 574 C ALA A 38 2.533 18.659 -4.276 1.00 0.00 C ATOM 575 O ALA A 38 3.050 19.468 -5.046 1.00 0.00 O ATOM 576 CB ALA A 38 3.852 16.493 -4.292 1.00 0.00 C ATOM 0 H ALA A 38 2.609 16.268 -2.203 1.00 0.00 H new ATOM 0 HA ALA A 38 4.320 18.281 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.334 16.826 -5.211 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.551 15.887 -3.715 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.973 15.897 -4.538 1.00 0.00 H new ATOM 582 N ARG A 39 1.207 18.583 -4.083 1.00 0.00 N ATOM 583 CA ARG A 39 0.226 19.503 -4.651 1.00 0.00 C ATOM 584 C ARG A 39 -0.210 20.566 -3.627 1.00 0.00 C ATOM 585 O ARG A 39 -1.143 21.317 -3.899 1.00 0.00 O ATOM 586 CB ARG A 39 -1.003 18.712 -5.132 1.00 0.00 C ATOM 587 CG ARG A 39 -0.714 17.576 -6.125 1.00 0.00 C ATOM 588 CD ARG A 39 -0.133 18.064 -7.456 1.00 0.00 C ATOM 589 NE ARG A 39 1.315 18.298 -7.377 1.00 0.00 N ATOM 590 CZ ARG A 39 2.266 17.359 -7.512 1.00 0.00 C ATOM 591 NH1 ARG A 39 1.950 16.064 -7.649 1.00 0.00 N ATOM 592 NH2 ARG A 39 3.554 17.727 -7.509 1.00 0.00 N ATOM 0 H ARG A 39 0.781 17.855 -3.509 1.00 0.00 H new ATOM 0 HA ARG A 39 0.691 20.017 -5.492 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.505 18.290 -4.261 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.702 19.408 -5.597 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.017 16.873 -5.669 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.637 17.029 -6.319 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.338 17.327 -8.232 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.633 18.986 -7.752 1.00 0.00 H new ATOM 0 HE ARG A 39 1.625 19.255 -7.205 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.972 15.775 -7.652 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.688 15.367 -7.750 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.803 18.711 -7.405 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.286 17.024 -7.611 1.00 0.00 H new ATOM 606 N GLN A 40 0.453 20.636 -2.462 1.00 0.00 N ATOM 607 CA GLN A 40 0.162 21.553 -1.365 1.00 0.00 C ATOM 608 C GLN A 40 -1.262 21.342 -0.838 1.00 0.00 C ATOM 609 O GLN A 40 -2.034 22.289 -0.702 1.00 0.00 O ATOM 610 CB GLN A 40 0.462 23.015 -1.746 1.00 0.00 C ATOM 611 CG GLN A 40 1.956 23.294 -1.975 1.00 0.00 C ATOM 612 CD GLN A 40 2.504 22.640 -3.242 1.00 0.00 C ATOM 613 OE1 GLN A 40 2.239 23.106 -4.347 1.00 0.00 O ATOM 614 NE2 GLN A 40 3.269 21.558 -3.090 1.00 0.00 N ATOM 0 H GLN A 40 1.242 20.023 -2.256 1.00 0.00 H new ATOM 0 HA GLN A 40 0.835 21.322 -0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.090 23.267 -2.652 1.00 0.00 H new ATOM 0 HB3 GLN A 40 0.095 23.671 -0.957 1.00 0.00 H new ATOM 0 HG2 GLN A 40 2.113 24.371 -2.033 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.522 22.935 -1.115 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.467 21.201 -2.155 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.656 21.088 -3.908 1.00 0.00 H new ATOM 623 N LEU A 41 -1.589 20.080 -0.537 1.00 0.00 N ATOM 624 CA LEU A 41 -2.860 19.626 0.013 1.00 0.00 C ATOM 625 C LEU A 41 -2.577 18.565 1.084 1.00 0.00 C ATOM 626 O LEU A 41 -1.434 18.143 1.258 1.00 0.00 O ATOM 627 CB LEU A 41 -3.732 19.043 -1.113 1.00 0.00 C ATOM 628 CG LEU A 41 -4.134 20.044 -2.210 1.00 0.00 C ATOM 629 CD1 LEU A 41 -4.802 19.291 -3.365 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.101 21.117 -1.696 1.00 0.00 C ATOM 0 H LEU A 41 -0.935 19.311 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.398 20.460 0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.195 18.216 -1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.638 18.627 -0.672 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.224 20.544 -2.543 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.088 19.998 -4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.104 18.562 -3.776 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.690 18.777 -2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.354 21.798 -2.508 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.009 20.641 -1.326 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.629 21.675 -0.888 1.00 0.00 H new ATOM 642 N GLU A 42 -3.624 18.130 1.795 1.00 0.00 N ATOM 643 CA GLU A 42 -3.570 17.083 2.810 1.00 0.00 C ATOM 644 C GLU A 42 -4.481 15.933 2.388 1.00 0.00 C ATOM 645 O GLU A 42 -5.476 16.162 1.709 1.00 0.00 O ATOM 646 CB GLU A 42 -4.026 17.646 4.161 1.00 0.00 C ATOM 647 CG GLU A 42 -3.067 18.732 4.667 1.00 0.00 C ATOM 648 CD GLU A 42 -3.474 19.297 6.027 1.00 0.00 C ATOM 649 OE1 GLU A 42 -4.501 18.838 6.572 1.00 0.00 O ATOM 650 OE2 GLU A 42 -2.741 20.192 6.501 1.00 0.00 O ATOM 0 H GLU A 42 -4.561 18.513 1.672 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.547 16.719 2.910 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.029 18.061 4.064 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.084 16.840 4.892 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.061 18.318 4.737 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.027 19.543 3.939 1.00 0.00 H new ATOM 657 N LEU A 43 -4.147 14.702 2.788 1.00 0.00 N ATOM 658 CA LEU A 43 -4.928 13.514 2.467 1.00 0.00 C ATOM 659 C LEU A 43 -6.073 13.355 3.470 1.00 0.00 C ATOM 660 O LEU A 43 -5.869 13.521 4.672 1.00 0.00 O ATOM 661 CB LEU A 43 -4.000 12.289 2.491 1.00 0.00 C ATOM 662 CG LEU A 43 -4.662 10.971 2.050 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.916 10.967 0.539 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.746 9.791 2.391 1.00 0.00 C ATOM 0 H LEU A 43 -3.318 14.506 3.349 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.365 13.610 1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.146 12.485 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.612 12.164 3.502 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.612 10.879 2.576 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.384 10.026 0.251 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.576 11.795 0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.969 11.078 0.011 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.219 8.861 2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.794 9.907 1.872 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.572 9.764 3.467 1.00 0.00 H new ATOM 676 N ASN A 44 -7.268 13.005 2.976 1.00 0.00 N ATOM 677 CA ASN A 44 -8.395 12.607 3.808 1.00 0.00 C ATOM 678 C ASN A 44 -8.288 11.097 3.999 1.00 0.00 C ATOM 679 O ASN A 44 -8.457 10.350 3.042 1.00 0.00 O ATOM 680 CB ASN A 44 -9.715 12.985 3.117 1.00 0.00 C ATOM 681 CG ASN A 44 -10.957 12.611 3.932 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.903 11.800 4.854 1.00 0.00 O ATOM 683 ND2 ASN A 44 -12.098 13.209 3.587 1.00 0.00 N ATOM 0 H ASN A 44 -7.474 12.992 1.977 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.379 13.114 4.773 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.723 14.058 2.928 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.763 12.490 2.147 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.958 12.998 4.093 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.111 13.878 2.817 1.00 0.00 H new ATOM 690 N GLU A 45 -8.010 10.645 5.225 1.00 0.00 N ATOM 691 CA GLU A 45 -7.753 9.240 5.521 1.00 0.00 C ATOM 692 C GLU A 45 -8.954 8.325 5.241 1.00 0.00 C ATOM 693 O GLU A 45 -8.772 7.116 5.116 1.00 0.00 O ATOM 694 CB GLU A 45 -7.292 9.087 6.978 1.00 0.00 C ATOM 695 CG GLU A 45 -6.108 9.993 7.345 1.00 0.00 C ATOM 696 CD GLU A 45 -4.949 9.859 6.360 1.00 0.00 C ATOM 697 OE1 GLU A 45 -4.311 8.785 6.372 1.00 0.00 O ATOM 698 OE2 GLU A 45 -4.725 10.834 5.610 1.00 0.00 O ATOM 0 H GLU A 45 -7.957 11.251 6.044 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.962 8.918 4.844 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.128 9.310 7.641 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.013 8.048 7.155 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.442 11.030 7.371 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.760 9.745 8.348 1.00 0.00 H new ATOM 705 N ARG A 46 -10.170 8.879 5.144 1.00 0.00 N ATOM 706 CA ARG A 46 -11.388 8.097 4.999 1.00 0.00 C ATOM 707 C ARG A 46 -11.568 7.628 3.555 1.00 0.00 C ATOM 708 O ARG A 46 -11.786 6.441 3.319 1.00 0.00 O ATOM 709 CB ARG A 46 -12.599 8.933 5.441 1.00 0.00 C ATOM 710 CG ARG A 46 -12.500 9.462 6.881 1.00 0.00 C ATOM 711 CD ARG A 46 -12.273 8.360 7.924 1.00 0.00 C ATOM 712 NE ARG A 46 -13.229 7.254 7.778 1.00 0.00 N ATOM 713 CZ ARG A 46 -14.513 7.272 8.173 1.00 0.00 C ATOM 714 NH1 ARG A 46 -15.040 8.353 8.765 1.00 0.00 N ATOM 715 NH2 ARG A 46 -15.279 6.192 7.970 1.00 0.00 N ATOM 0 H ARG A 46 -10.329 9.886 5.165 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.310 7.214 5.634 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.712 9.778 4.761 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.500 8.326 5.349 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -11.683 10.181 6.940 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.416 10.000 7.126 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -11.258 7.975 7.829 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -12.361 8.785 8.924 1.00 0.00 H new ATOM 0 HE ARG A 46 -12.889 6.399 7.339 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -14.464 9.180 8.922 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -16.017 8.349 9.058 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -14.886 5.366 7.519 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -16.255 6.196 8.266 1.00 0.00 H new ATOM 729 N THR A 47 -11.487 8.562 2.601 1.00 0.00 N ATOM 730 CA THR A 47 -11.733 8.322 1.182 1.00 0.00 C ATOM 731 C THR A 47 -10.446 8.339 0.348 1.00 0.00 C ATOM 732 O THR A 47 -10.479 7.947 -0.817 1.00 0.00 O ATOM 733 CB THR A 47 -12.761 9.346 0.669 1.00 0.00 C ATOM 734 OG1 THR A 47 -13.109 9.051 -0.667 1.00 0.00 O ATOM 735 CG2 THR A 47 -12.250 10.788 0.754 1.00 0.00 C ATOM 0 H THR A 47 -11.242 9.531 2.804 1.00 0.00 H new ATOM 0 HA THR A 47 -12.139 7.317 1.069 1.00 0.00 H new ATOM 0 HB THR A 47 -13.636 9.269 1.315 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.336 8.665 -1.129 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.015 11.468 0.379 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.023 11.033 1.792 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.347 10.890 0.152 1.00 0.00 H new ATOM 743 N CYS A 48 -9.331 8.798 0.928 1.00 0.00 N ATOM 744 CA CYS A 48 -8.042 8.963 0.271 1.00 0.00 C ATOM 745 C CYS A 48 -8.145 9.829 -0.982 1.00 0.00 C ATOM 746 O CYS A 48 -7.759 9.420 -2.074 1.00 0.00 O ATOM 747 CB CYS A 48 -7.350 7.614 0.067 1.00 0.00 C ATOM 748 SG CYS A 48 -6.706 6.940 1.619 1.00 0.00 S ATOM 0 H CYS A 48 -9.308 9.075 1.910 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.384 9.526 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.055 6.907 -0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.533 7.730 -0.645 1.00 0.00 H new ATOM 753 N ARG A 49 -8.649 11.051 -0.785 1.00 0.00 N ATOM 754 CA ARG A 49 -8.656 12.138 -1.753 1.00 0.00 C ATOM 755 C ARG A 49 -7.993 13.342 -1.084 1.00 0.00 C ATOM 756 O ARG A 49 -7.986 13.440 0.144 1.00 0.00 O ATOM 757 CB ARG A 49 -10.088 12.446 -2.210 1.00 0.00 C ATOM 758 CG ARG A 49 -10.603 11.325 -3.123 1.00 0.00 C ATOM 759 CD ARG A 49 -12.031 11.585 -3.612 1.00 0.00 C ATOM 760 NE ARG A 49 -13.018 11.277 -2.571 1.00 0.00 N ATOM 761 CZ ARG A 49 -14.342 11.472 -2.683 1.00 0.00 C ATOM 762 NH1 ARG A 49 -14.862 12.057 -3.771 1.00 0.00 N ATOM 763 NH2 ARG A 49 -15.150 11.068 -1.695 1.00 0.00 N ATOM 0 H ARG A 49 -9.083 11.316 0.099 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.103 11.868 -2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.741 12.548 -1.343 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.112 13.398 -2.741 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -9.939 11.225 -3.982 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.572 10.378 -2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.130 12.628 -3.912 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.231 10.979 -4.496 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.672 10.885 -1.695 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -14.250 12.361 -4.528 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -15.870 12.198 -3.842 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -14.758 10.617 -0.868 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -16.157 11.211 -1.769 1.00 0.00 H new ATOM 777 N CYS A 50 -7.426 14.251 -1.886 1.00 0.00 N ATOM 778 CA CYS A 50 -6.677 15.387 -1.368 1.00 0.00 C ATOM 779 C CYS A 50 -7.630 16.559 -1.128 1.00 0.00 C ATOM 780 O CYS A 50 -8.571 16.764 -1.894 1.00 0.00 O ATOM 781 CB CYS A 50 -5.560 15.790 -2.338 1.00 0.00 C ATOM 782 SG CYS A 50 -4.312 14.532 -2.726 1.00 0.00 S ATOM 0 H CYS A 50 -7.476 14.215 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.212 15.104 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.022 16.109 -3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.048 16.658 -1.923 1.00 0.00 H new ATOM 787 N ASP A 51 -7.385 17.312 -0.050 1.00 0.00 N ATOM 788 CA ASP A 51 -8.231 18.393 0.435 1.00 0.00 C ATOM 789 C ASP A 51 -7.371 19.560 0.918 1.00 0.00 C ATOM 790 O ASP A 51 -6.192 19.388 1.225 1.00 0.00 O ATOM 791 CB ASP A 51 -9.132 17.873 1.564 1.00 0.00 C ATOM 792 CG ASP A 51 -8.332 17.354 2.761 1.00 0.00 C ATOM 793 OD1 ASP A 51 -7.916 18.198 3.583 1.00 0.00 O ATOM 794 OD2 ASP A 51 -8.152 16.119 2.833 1.00 0.00 O ATOM 0 H ASP A 51 -6.556 17.174 0.528 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.862 18.752 -0.378 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.794 18.673 1.894 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.765 17.073 1.180 1.00 0.00 H new ATOM 799 N LYS A 52 -7.970 20.753 0.991 1.00 0.00 N ATOM 800 CA LYS A 52 -7.308 21.952 1.471 1.00 0.00 C ATOM 801 C LYS A 52 -7.063 21.818 2.981 1.00 0.00 C ATOM 802 O LYS A 52 -7.950 21.333 3.681 1.00 0.00 O ATOM 803 CB LYS A 52 -8.182 23.179 1.179 1.00 0.00 C ATOM 804 CG LYS A 52 -8.521 23.303 -0.315 1.00 0.00 C ATOM 805 CD LYS A 52 -9.163 24.651 -0.668 1.00 0.00 C ATOM 806 CE LYS A 52 -10.484 24.892 0.075 1.00 0.00 C ATOM 807 NZ LYS A 52 -11.072 26.193 -0.283 1.00 0.00 N ATOM 0 H LYS A 52 -8.939 20.906 0.713 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.353 22.078 0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.105 23.112 1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.664 24.080 1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.611 23.174 -0.901 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -9.199 22.498 -0.597 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.466 25.454 -0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.343 24.693 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -11.188 24.095 -0.164 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.311 24.853 1.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -12.095 26.174 -0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.632 26.942 0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.905 26.384 -1.292 1.00 0.00 H new ATOM 821 N PRO A 53 -5.891 22.240 3.492 1.00 0.00 N ATOM 822 CA PRO A 53 -5.569 22.256 4.914 1.00 0.00 C ATOM 823 C PRO A 53 -6.706 22.818 5.777 1.00 0.00 C ATOM 824 O PRO A 53 -7.263 22.099 6.604 1.00 0.00 O ATOM 825 CB PRO A 53 -4.282 23.082 5.038 1.00 0.00 C ATOM 826 CG PRO A 53 -3.600 22.875 3.688 1.00 0.00 C ATOM 827 CD PRO A 53 -4.767 22.726 2.711 1.00 0.00 C ATOM 0 HA PRO A 53 -5.429 21.243 5.290 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.496 24.135 5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.658 22.734 5.861 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.965 23.721 3.427 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.965 21.989 3.692 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -5.004 23.680 2.240 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.518 22.028 1.911 1.00 0.00 H new ATOM 835 N ARG A 54 -7.052 24.094 5.564 1.00 0.00 N ATOM 836 CA ARG A 54 -8.168 24.778 6.203 1.00 0.00 C ATOM 837 C ARG A 54 -8.301 26.133 5.508 1.00 0.00 C ATOM 838 O ARG A 54 -7.855 27.154 6.029 1.00 0.00 O ATOM 839 CB ARG A 54 -7.941 24.890 7.724 1.00 0.00 C ATOM 840 CG ARG A 54 -9.225 25.098 8.546 1.00 0.00 C ATOM 841 CD ARG A 54 -9.852 26.496 8.454 1.00 0.00 C ATOM 842 NE ARG A 54 -10.650 26.679 7.235 1.00 0.00 N ATOM 843 CZ ARG A 54 -11.265 27.823 6.894 1.00 0.00 C ATOM 844 NH1 ARG A 54 -11.241 28.884 7.713 1.00 0.00 N ATOM 845 NH2 ARG A 54 -11.908 27.909 5.723 1.00 0.00 N ATOM 0 H ARG A 54 -6.540 24.694 4.918 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.101 24.225 6.098 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -7.444 23.984 8.072 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -7.262 25.721 7.917 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.965 24.366 8.223 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.004 24.887 9.592 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.484 26.665 9.326 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -9.062 27.247 8.483 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.744 25.883 6.604 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -10.752 28.828 8.606 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -11.712 29.748 7.443 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.930 27.107 5.093 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.376 28.776 5.461 1.00 0.00 H new ATOM 859 N ARG A 55 -8.897 26.123 4.310 1.00 0.00 N ATOM 860 CA ARG A 55 -9.053 27.287 3.447 1.00 0.00 C ATOM 861 C ARG A 55 -10.497 27.360 2.944 1.00 0.00 C ATOM 862 O ARG A 55 -11.292 26.468 3.320 1.00 0.00 O ATOM 863 CB ARG A 55 -8.083 27.187 2.258 1.00 0.00 C ATOM 864 CG ARG A 55 -6.613 26.939 2.627 1.00 0.00 C ATOM 865 CD ARG A 55 -5.957 28.140 3.316 1.00 0.00 C ATOM 866 NE ARG A 55 -4.562 27.839 3.660 1.00 0.00 N ATOM 867 CZ ARG A 55 -4.120 27.216 4.764 1.00 0.00 C ATOM 868 NH1 ARG A 55 -4.962 26.833 5.734 1.00 0.00 N ATOM 869 NH2 ARG A 55 -2.810 26.974 4.895 1.00 0.00 N ATOM 870 OXT ARG A 55 -10.787 28.310 2.185 1.00 0.00 O ATOM 0 H ARG A 55 -9.295 25.275 3.907 1.00 0.00 H new ATOM 0 HA ARG A 55 -8.825 28.191 4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.417 26.381 1.605 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -8.145 28.110 1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.551 26.072 3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.054 26.695 1.724 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -5.996 29.009 2.659 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -6.512 28.397 4.218 1.00 0.00 H new ATOM 0 HE ARG A 55 -3.853 28.135 2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -5.962 27.013 5.642 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -4.603 26.361 6.564 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -2.162 27.262 4.162 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -2.459 26.502 5.728 1.00 0.00 H new TER 883 ARG A 55