USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 291 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 27 HIS HE2 : A 27 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.17 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -176:sc= 1.25 (180deg=1.11) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.378 K(o=-0.38,f=-3!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.884 X(o=-0.88,f=-0.73) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.127 K(o=-0.13,f=-0.67) USER MOD Single : A 14 ASN : amide:sc= -1.17 X(o=-1.2,f=-1) USER MOD Single : A 20 SER OG : rot -24:sc= 1.22 USER MOD Single : A 22 ASN : amide:sc=-0.000167 X(o=-0.00017,f=-0.021) USER MOD Single : A 29 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.11) USER MOD Single : A 33 SER OG : rot 89:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.130 4.629 1.216 1.00 0.00 N ATOM 2 CA GLY A 1 -28.158 3.982 0.348 1.00 0.00 C ATOM 3 C GLY A 1 -27.239 3.112 1.152 1.00 0.00 C ATOM 4 O GLY A 1 -27.271 3.155 2.382 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.082 4.273 0.997 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.902 4.420 2.209 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.101 5.657 1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.673 3.382 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.580 4.735 -0.187 1.00 0.00 H new ATOM 10 N LYS A 2 -26.417 2.324 0.484 1.00 0.00 N ATOM 11 CA LYS A 2 -25.481 1.456 1.170 1.00 0.00 C ATOM 12 C LYS A 2 -24.320 2.267 1.729 1.00 0.00 C ATOM 13 O LYS A 2 -23.750 1.904 2.752 1.00 0.00 O ATOM 14 CB LYS A 2 -24.983 0.304 0.253 1.00 0.00 C ATOM 15 CG LYS A 2 -24.258 0.744 -1.020 1.00 0.00 C ATOM 16 CD LYS A 2 -23.846 -0.449 -1.879 1.00 0.00 C ATOM 17 CE LYS A 2 -23.193 0.005 -3.183 1.00 0.00 C ATOM 18 NZ LYS A 2 -22.784 -1.130 -4.042 1.00 0.00 N ATOM 0 H LYS A 2 -26.379 2.268 -0.534 1.00 0.00 H new ATOM 0 HA LYS A 2 -26.004 0.988 2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -24.313 -0.333 0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -25.839 -0.308 -0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -24.906 1.402 -1.599 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -23.374 1.322 -0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -23.152 -1.078 -1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -24.721 -1.059 -2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -23.890 0.639 -3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -22.319 0.615 -2.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -22.286 -0.769 -4.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -22.151 -1.759 -3.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -23.627 -1.660 -4.341 1.00 0.00 H new ATOM 32 N GLN A 3 -24.009 3.384 1.051 1.00 0.00 N ATOM 33 CA GLN A 3 -22.940 4.314 1.437 1.00 0.00 C ATOM 34 C GLN A 3 -21.636 3.576 1.696 1.00 0.00 C ATOM 35 O GLN A 3 -21.133 3.530 2.830 1.00 0.00 O ATOM 36 CB GLN A 3 -23.353 5.198 2.628 1.00 0.00 C ATOM 37 CG GLN A 3 -24.555 6.085 2.336 1.00 0.00 C ATOM 38 CD GLN A 3 -24.936 6.973 3.503 1.00 0.00 C ATOM 39 OE1 GLN A 3 -25.745 6.598 4.354 1.00 0.00 O ATOM 40 NE2 GLN A 3 -24.374 8.150 3.551 1.00 0.00 N ATOM 0 H GLN A 3 -24.503 3.669 0.205 1.00 0.00 H new ATOM 0 HA GLN A 3 -22.769 4.986 0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -23.581 4.560 3.482 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -22.509 5.826 2.915 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -24.337 6.708 1.469 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -25.406 5.458 2.071 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -23.709 8.427 2.829 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -24.600 8.793 4.310 1.00 0.00 H new ATOM 49 N GLN A 4 -21.138 2.960 0.637 1.00 0.00 N ATOM 50 CA GLN A 4 -19.952 2.127 0.646 1.00 0.00 C ATOM 51 C GLN A 4 -20.138 0.780 1.313 1.00 0.00 C ATOM 52 O GLN A 4 -20.807 0.640 2.337 1.00 0.00 O ATOM 53 CB GLN A 4 -18.684 2.834 1.133 1.00 0.00 C ATOM 54 CG GLN A 4 -17.873 3.428 0.003 1.00 0.00 C ATOM 55 CD GLN A 4 -17.474 2.357 -1.009 1.00 0.00 C ATOM 56 OE1 GLN A 4 -17.324 1.171 -0.664 1.00 0.00 O ATOM 57 NE2 GLN A 4 -17.292 2.752 -2.233 1.00 0.00 N ATOM 0 H GLN A 4 -21.566 3.030 -0.286 1.00 0.00 H new ATOM 0 HA GLN A 4 -19.793 1.920 -0.412 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -18.960 3.625 1.831 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -18.066 2.124 1.683 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.452 4.205 -0.495 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -16.979 3.905 0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.425 3.733 -2.477 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.016 2.081 -2.950 1.00 0.00 H new ATOM 66 N GLU A 5 -19.521 -0.214 0.721 1.00 0.00 N ATOM 67 CA GLU A 5 -19.589 -1.581 1.197 1.00 0.00 C ATOM 68 C GLU A 5 -18.471 -1.863 2.175 1.00 0.00 C ATOM 69 O GLU A 5 -18.262 -2.995 2.598 1.00 0.00 O ATOM 70 CB GLU A 5 -19.565 -2.537 0.020 1.00 0.00 C ATOM 71 CG GLU A 5 -20.810 -2.425 -0.836 1.00 0.00 C ATOM 72 CD GLU A 5 -20.759 -3.277 -2.057 1.00 0.00 C ATOM 73 OE1 GLU A 5 -20.610 -4.504 -1.941 1.00 0.00 O ATOM 74 OE2 GLU A 5 -20.867 -2.734 -3.174 1.00 0.00 O ATOM 0 H GLU A 5 -18.949 -0.098 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.527 -1.729 1.732 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -18.686 -2.334 -0.592 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -19.469 -3.559 0.387 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -21.679 -2.705 -0.241 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -20.948 -1.385 -1.132 1.00 0.00 H new ATOM 81 N SER A 6 -17.711 -0.811 2.478 1.00 0.00 N ATOM 82 CA SER A 6 -16.677 -0.809 3.507 1.00 0.00 C ATOM 83 C SER A 6 -15.448 -1.676 3.161 1.00 0.00 C ATOM 84 O SER A 6 -14.481 -1.734 3.929 1.00 0.00 O ATOM 85 CB SER A 6 -17.294 -1.197 4.857 1.00 0.00 C ATOM 86 OG SER A 6 -18.424 -0.355 5.153 1.00 0.00 O ATOM 0 H SER A 6 -17.802 0.086 2.001 1.00 0.00 H new ATOM 0 HA SER A 6 -16.285 0.206 3.569 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.606 -2.241 4.835 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.547 -1.105 5.645 1.00 0.00 H new ATOM 0 HG SER A 6 -18.809 -0.615 6.016 1.00 0.00 H new ATOM 92 N SER A 7 -15.478 -2.329 2.022 1.00 0.00 N ATOM 93 CA SER A 7 -14.360 -3.094 1.563 1.00 0.00 C ATOM 94 C SER A 7 -13.507 -2.198 0.685 1.00 0.00 C ATOM 95 O SER A 7 -13.689 -2.134 -0.532 1.00 0.00 O ATOM 96 CB SER A 7 -14.840 -4.307 0.786 1.00 0.00 C ATOM 97 OG SER A 7 -15.782 -5.053 1.550 1.00 0.00 O ATOM 0 H SER A 7 -16.281 -2.340 1.394 1.00 0.00 H new ATOM 0 HA SER A 7 -13.772 -3.453 2.408 1.00 0.00 H new ATOM 0 HB2 SER A 7 -15.296 -3.988 -0.151 1.00 0.00 H new ATOM 0 HB3 SER A 7 -13.991 -4.940 0.528 1.00 0.00 H new ATOM 0 HG SER A 7 -16.081 -5.830 1.032 1.00 0.00 H new ATOM 103 N GLN A 8 -12.652 -1.441 1.317 1.00 0.00 N ATOM 104 CA GLN A 8 -11.857 -0.458 0.618 1.00 0.00 C ATOM 105 C GLN A 8 -10.391 -0.672 0.846 1.00 0.00 C ATOM 106 O GLN A 8 -9.581 0.162 0.484 1.00 0.00 O ATOM 107 CB GLN A 8 -12.232 0.932 1.087 1.00 0.00 C ATOM 108 CG GLN A 8 -13.660 1.329 0.778 1.00 0.00 C ATOM 109 CD GLN A 8 -14.042 2.660 1.377 1.00 0.00 C ATOM 110 OE1 GLN A 8 -15.192 2.878 1.709 1.00 0.00 O ATOM 111 NE2 GLN A 8 -13.094 3.552 1.520 1.00 0.00 N ATOM 0 H GLN A 8 -12.485 -1.484 2.322 1.00 0.00 H new ATOM 0 HA GLN A 8 -12.060 -0.565 -0.448 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.075 0.994 2.164 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.558 1.653 0.624 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.794 1.371 -0.303 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -14.335 0.560 1.154 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.141 3.334 1.230 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.309 4.465 1.921 1.00 0.00 H new ATOM 120 N TYR A 9 -10.038 -1.778 1.431 1.00 0.00 N ATOM 121 CA TYR A 9 -8.655 -2.040 1.699 1.00 0.00 C ATOM 122 C TYR A 9 -8.199 -3.156 0.808 1.00 0.00 C ATOM 123 O TYR A 9 -9.003 -4.014 0.407 1.00 0.00 O ATOM 124 CB TYR A 9 -8.416 -2.389 3.172 1.00 0.00 C ATOM 125 CG TYR A 9 -9.077 -1.430 4.145 1.00 0.00 C ATOM 126 CD1 TYR A 9 -8.427 -0.286 4.582 1.00 0.00 C ATOM 127 CD2 TYR A 9 -10.355 -1.678 4.625 1.00 0.00 C ATOM 128 CE1 TYR A 9 -9.032 0.582 5.473 1.00 0.00 C ATOM 129 CE2 TYR A 9 -10.964 -0.817 5.507 1.00 0.00 C ATOM 130 CZ TYR A 9 -10.302 0.308 5.929 1.00 0.00 C ATOM 131 OH TYR A 9 -10.914 1.156 6.831 1.00 0.00 O ATOM 0 H TYR A 9 -10.683 -2.509 1.730 1.00 0.00 H new ATOM 0 HA TYR A 9 -8.078 -1.138 1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.786 -3.396 3.361 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.343 -2.403 3.363 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.432 -0.069 4.221 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -10.881 -2.563 4.300 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.512 1.467 5.808 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -11.961 -1.026 5.867 1.00 0.00 H new ATOM 0 HH TYR A 9 -11.807 0.815 7.047 1.00 0.00 H new ATOM 141 N ILE A 10 -6.965 -3.132 0.462 1.00 0.00 N ATOM 142 CA ILE A 10 -6.405 -4.102 -0.374 1.00 0.00 C ATOM 143 C ILE A 10 -5.127 -4.595 0.305 1.00 0.00 C ATOM 144 O ILE A 10 -4.589 -3.912 1.200 1.00 0.00 O ATOM 145 CB ILE A 10 -6.120 -3.488 -1.783 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.999 -4.559 -2.843 1.00 0.00 C ATOM 147 CG2 ILE A 10 -4.895 -2.592 -1.782 1.00 0.00 C ATOM 148 CD1 ILE A 10 -7.293 -5.301 -3.055 1.00 0.00 C ATOM 0 H ILE A 10 -6.307 -2.414 0.766 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.083 -4.941 -0.529 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.980 -2.865 -2.028 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.685 -4.104 -3.782 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.220 -5.265 -2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.738 -2.189 -2.783 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.045 -1.772 -1.080 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.021 -3.171 -1.483 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.155 -6.060 -3.826 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.594 -5.780 -2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.067 -4.601 -3.370 1.00 0.00 H new ATOM 160 N HIS A 11 -4.660 -5.744 -0.067 1.00 0.00 N ATOM 161 CA HIS A 11 -3.484 -6.285 0.551 1.00 0.00 C ATOM 162 C HIS A 11 -2.253 -5.779 -0.168 1.00 0.00 C ATOM 163 O HIS A 11 -2.078 -6.041 -1.345 1.00 0.00 O ATOM 164 CB HIS A 11 -3.525 -7.820 0.527 1.00 0.00 C ATOM 165 CG HIS A 11 -2.422 -8.486 1.306 1.00 0.00 C ATOM 166 ND1 HIS A 11 -2.487 -8.686 2.663 1.00 0.00 N ATOM 167 CD2 HIS A 11 -1.231 -8.998 0.914 1.00 0.00 C ATOM 168 CE1 HIS A 11 -1.401 -9.288 3.073 1.00 0.00 C ATOM 169 NE2 HIS A 11 -0.618 -9.492 2.036 1.00 0.00 N ATOM 0 H HIS A 11 -5.072 -6.328 -0.795 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.447 -5.960 1.591 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.484 -8.152 0.924 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.475 -8.156 -0.509 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.839 -9.014 -0.092 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.183 -9.570 4.092 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.296 -9.944 2.062 1.00 0.00 H new ATOM 178 N CYS A 12 -1.427 -5.042 0.527 1.00 0.00 N ATOM 179 CA CYS A 12 -0.192 -4.588 -0.017 1.00 0.00 C ATOM 180 C CYS A 12 0.724 -5.770 -0.077 1.00 0.00 C ATOM 181 O CYS A 12 0.908 -6.459 0.912 1.00 0.00 O ATOM 182 CB CYS A 12 0.442 -3.518 0.871 1.00 0.00 C ATOM 183 SG CYS A 12 1.977 -2.793 0.173 1.00 0.00 S ATOM 0 H CYS A 12 -1.600 -4.744 1.487 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.362 -4.152 -1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.282 -2.721 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.667 -3.953 1.845 1.00 0.00 H new ATOM 188 N GLU A 13 1.277 -6.000 -1.208 1.00 0.00 N ATOM 189 CA GLU A 13 2.192 -7.109 -1.439 1.00 0.00 C ATOM 190 C GLU A 13 3.563 -6.651 -1.032 1.00 0.00 C ATOM 191 O GLU A 13 4.466 -7.437 -0.803 1.00 0.00 O ATOM 192 CB GLU A 13 2.274 -7.474 -2.939 1.00 0.00 C ATOM 193 CG GLU A 13 0.959 -7.509 -3.712 1.00 0.00 C ATOM 194 CD GLU A 13 0.415 -6.125 -4.042 1.00 0.00 C ATOM 195 OE1 GLU A 13 1.088 -5.093 -3.729 1.00 0.00 O ATOM 196 OE2 GLU A 13 -0.677 -6.038 -4.602 1.00 0.00 O ATOM 0 H GLU A 13 1.118 -5.423 -2.034 1.00 0.00 H new ATOM 0 HA GLU A 13 1.840 -7.974 -0.876 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.936 -6.758 -3.427 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.745 -8.453 -3.025 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.105 -8.064 -4.638 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.217 -8.053 -3.128 1.00 0.00 H new ATOM 203 N ASN A 14 3.670 -5.360 -0.898 1.00 0.00 N ATOM 204 CA ASN A 14 4.926 -4.694 -0.673 1.00 0.00 C ATOM 205 C ASN A 14 5.335 -4.665 0.794 1.00 0.00 C ATOM 206 O ASN A 14 6.513 -4.525 1.113 1.00 0.00 O ATOM 207 CB ASN A 14 4.917 -3.309 -1.345 1.00 0.00 C ATOM 208 CG ASN A 14 5.159 -3.414 -2.837 1.00 0.00 C ATOM 209 OD1 ASN A 14 6.297 -3.350 -3.296 1.00 0.00 O ATOM 210 ND2 ASN A 14 4.110 -3.593 -3.606 1.00 0.00 N ATOM 0 H ASN A 14 2.872 -4.726 -0.943 1.00 0.00 H new ATOM 0 HA ASN A 14 5.711 -5.281 -1.150 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.959 -2.822 -1.164 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.684 -2.680 -0.894 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.227 -3.683 -4.615 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.178 -3.642 -3.194 1.00 0.00 H new ATOM 217 N CYS A 15 4.376 -4.794 1.686 1.00 0.00 N ATOM 218 CA CYS A 15 4.689 -4.923 3.111 1.00 0.00 C ATOM 219 C CYS A 15 3.776 -5.930 3.788 1.00 0.00 C ATOM 220 O CYS A 15 3.902 -6.182 4.984 1.00 0.00 O ATOM 221 CB CYS A 15 4.655 -3.567 3.857 1.00 0.00 C ATOM 222 SG CYS A 15 3.099 -2.636 3.766 1.00 0.00 S ATOM 0 H CYS A 15 3.381 -4.813 1.463 1.00 0.00 H new ATOM 0 HA CYS A 15 5.713 -5.291 3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.884 -3.749 4.907 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.453 -2.939 3.461 1.00 0.00 H new ATOM 227 N GLY A 16 2.881 -6.539 3.005 1.00 0.00 N ATOM 228 CA GLY A 16 1.908 -7.468 3.547 1.00 0.00 C ATOM 229 C GLY A 16 0.954 -6.778 4.479 1.00 0.00 C ATOM 230 O GLY A 16 0.658 -7.267 5.556 1.00 0.00 O ATOM 0 H GLY A 16 2.817 -6.400 1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.352 -7.932 2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.423 -8.269 4.078 1.00 0.00 H new ATOM 234 N ARG A 17 0.506 -5.619 4.089 1.00 0.00 N ATOM 235 CA ARG A 17 -0.321 -4.832 4.963 1.00 0.00 C ATOM 236 C ARG A 17 -1.688 -4.526 4.333 1.00 0.00 C ATOM 237 O ARG A 17 -1.795 -4.438 3.115 1.00 0.00 O ATOM 238 CB ARG A 17 0.455 -3.580 5.384 1.00 0.00 C ATOM 239 CG ARG A 17 -0.254 -2.686 6.348 1.00 0.00 C ATOM 240 CD ARG A 17 0.590 -1.487 6.728 1.00 0.00 C ATOM 241 NE ARG A 17 -0.112 -0.630 7.676 1.00 0.00 N ATOM 242 CZ ARG A 17 0.276 0.587 8.064 1.00 0.00 C ATOM 243 NH1 ARG A 17 1.389 1.134 7.578 1.00 0.00 N ATOM 244 NH2 ARG A 17 -0.456 1.260 8.937 1.00 0.00 N ATOM 0 H ARG A 17 0.696 -5.199 3.179 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.553 -5.400 5.864 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.400 -3.891 5.829 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.697 -3.005 4.490 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.191 -2.346 5.907 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.510 -3.249 7.245 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.530 -1.824 7.165 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.840 -0.916 5.834 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.976 -0.993 8.078 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.955 0.622 6.901 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.675 2.065 7.882 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.312 0.849 9.310 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.165 2.190 9.237 1.00 0.00 H new ATOM 258 N ASP A 18 -2.708 -4.382 5.159 1.00 0.00 N ATOM 259 CA ASP A 18 -4.063 -4.057 4.734 1.00 0.00 C ATOM 260 C ASP A 18 -4.139 -2.573 4.650 1.00 0.00 C ATOM 261 O ASP A 18 -4.081 -1.874 5.674 1.00 0.00 O ATOM 262 CB ASP A 18 -5.039 -4.513 5.791 1.00 0.00 C ATOM 263 CG ASP A 18 -6.503 -4.340 5.435 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.044 -5.201 4.688 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.153 -3.404 5.941 1.00 0.00 O ATOM 0 H ASP A 18 -2.618 -4.490 6.169 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.299 -4.536 3.784 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.855 -5.566 6.003 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.838 -3.963 6.710 1.00 0.00 H new ATOM 270 N VAL A 19 -4.167 -2.078 3.479 1.00 0.00 N ATOM 271 CA VAL A 19 -4.162 -0.644 3.271 1.00 0.00 C ATOM 272 C VAL A 19 -5.238 -0.250 2.282 1.00 0.00 C ATOM 273 O VAL A 19 -5.515 -1.003 1.350 1.00 0.00 O ATOM 274 CB VAL A 19 -2.762 -0.169 2.769 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.697 1.351 2.626 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.683 -0.659 3.716 1.00 0.00 C ATOM 0 H VAL A 19 -4.194 -2.632 2.623 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.371 -0.157 4.223 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.596 -0.596 1.780 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.707 1.641 2.275 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.448 1.681 1.908 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.890 1.816 3.593 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.708 -0.325 3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.864 -0.257 4.713 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.701 -1.748 3.756 1.00 0.00 H new ATOM 286 N SER A 20 -5.860 0.899 2.527 1.00 0.00 N ATOM 287 CA SER A 20 -6.874 1.480 1.665 1.00 0.00 C ATOM 288 C SER A 20 -6.437 1.448 0.192 1.00 0.00 C ATOM 289 O SER A 20 -5.404 2.021 -0.178 1.00 0.00 O ATOM 290 CB SER A 20 -7.103 2.912 2.105 1.00 0.00 C ATOM 291 OG SER A 20 -7.411 2.968 3.493 1.00 0.00 O ATOM 0 H SER A 20 -5.665 1.464 3.354 1.00 0.00 H new ATOM 0 HA SER A 20 -7.794 0.901 1.747 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.213 3.507 1.900 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.918 3.349 1.528 1.00 0.00 H new ATOM 0 HG SER A 20 -7.783 2.108 3.781 1.00 0.00 H new ATOM 297 N ALA A 21 -7.244 0.793 -0.619 1.00 0.00 N ATOM 298 CA ALA A 21 -6.978 0.550 -2.029 1.00 0.00 C ATOM 299 C ALA A 21 -6.804 1.838 -2.808 1.00 0.00 C ATOM 300 O ALA A 21 -5.952 1.928 -3.685 1.00 0.00 O ATOM 301 CB ALA A 21 -8.104 -0.275 -2.626 1.00 0.00 C ATOM 0 H ALA A 21 -8.133 0.401 -0.308 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.039 0.001 -2.100 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.902 -0.456 -3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.174 -1.228 -2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.045 0.266 -2.524 1.00 0.00 H new ATOM 307 N ASN A 22 -7.596 2.832 -2.472 1.00 0.00 N ATOM 308 CA ASN A 22 -7.563 4.145 -3.137 1.00 0.00 C ATOM 309 C ASN A 22 -6.253 4.882 -2.857 1.00 0.00 C ATOM 310 O ASN A 22 -5.822 5.740 -3.628 1.00 0.00 O ATOM 311 CB ASN A 22 -8.746 4.987 -2.648 1.00 0.00 C ATOM 312 CG ASN A 22 -8.799 6.382 -3.247 1.00 0.00 C ATOM 313 OD1 ASN A 22 -8.256 7.335 -2.691 1.00 0.00 O ATOM 314 ND2 ASN A 22 -9.439 6.511 -4.374 1.00 0.00 N ATOM 0 H ASN A 22 -8.290 2.766 -1.727 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.633 3.987 -4.213 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.673 4.465 -2.885 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.696 5.070 -1.562 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.501 7.425 -4.823 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.878 5.698 -4.807 1.00 0.00 H new ATOM 321 N ARG A 23 -5.612 4.503 -1.792 1.00 0.00 N ATOM 322 CA ARG A 23 -4.414 5.149 -1.329 1.00 0.00 C ATOM 323 C ARG A 23 -3.209 4.196 -1.468 1.00 0.00 C ATOM 324 O ARG A 23 -2.119 4.486 -0.998 1.00 0.00 O ATOM 325 CB ARG A 23 -4.669 5.563 0.133 1.00 0.00 C ATOM 326 CG ARG A 23 -3.520 6.215 0.886 1.00 0.00 C ATOM 327 CD ARG A 23 -3.972 6.664 2.261 1.00 0.00 C ATOM 328 NE ARG A 23 -4.721 5.612 2.974 1.00 0.00 N ATOM 329 CZ ARG A 23 -4.309 4.927 4.060 1.00 0.00 C ATOM 330 NH1 ARG A 23 -3.109 5.154 4.604 1.00 0.00 N ATOM 331 NH2 ARG A 23 -5.115 4.020 4.598 1.00 0.00 N ATOM 0 H ARG A 23 -5.910 3.722 -1.208 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.173 6.031 -1.922 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.514 6.252 0.146 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.973 4.675 0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.694 5.511 0.981 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.147 7.070 0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.102 6.951 2.851 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.598 7.551 2.164 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.644 5.379 2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.489 5.855 4.198 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.813 4.627 5.426 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.034 3.848 4.190 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.816 3.495 5.420 1.00 0.00 H new ATOM 345 N LEU A 24 -3.393 3.088 -2.184 1.00 0.00 N ATOM 346 CA LEU A 24 -2.338 2.070 -2.261 1.00 0.00 C ATOM 347 C LEU A 24 -1.128 2.582 -3.042 1.00 0.00 C ATOM 348 O LEU A 24 -0.015 2.367 -2.629 1.00 0.00 O ATOM 349 CB LEU A 24 -2.862 0.724 -2.830 1.00 0.00 C ATOM 350 CG LEU A 24 -2.043 -0.582 -2.504 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.678 -0.660 -3.193 1.00 0.00 C ATOM 352 CD2 LEU A 24 -1.888 -0.768 -0.998 1.00 0.00 C ATOM 0 H LEU A 24 -4.240 2.872 -2.709 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.011 1.870 -1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.879 0.580 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.922 0.820 -3.914 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.634 -1.400 -2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.182 -1.590 -2.914 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.814 -0.632 -4.274 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.065 0.186 -2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.319 -1.676 -0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.361 0.089 -0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.873 -0.849 -0.538 1.00 0.00 H new ATOM 364 N ALA A 25 -1.360 3.276 -4.134 1.00 0.00 N ATOM 365 CA ALA A 25 -0.264 3.835 -4.940 1.00 0.00 C ATOM 366 C ALA A 25 0.554 4.858 -4.144 1.00 0.00 C ATOM 367 O ALA A 25 1.795 4.815 -4.151 1.00 0.00 O ATOM 368 CB ALA A 25 -0.775 4.447 -6.238 1.00 0.00 C ATOM 0 H ALA A 25 -2.293 3.474 -4.496 1.00 0.00 H new ATOM 0 HA ALA A 25 0.394 3.006 -5.199 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.064 4.849 -6.806 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.278 3.681 -6.828 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.477 5.249 -6.010 1.00 0.00 H new ATOM 374 N ALA A 26 -0.135 5.737 -3.417 1.00 0.00 N ATOM 375 CA ALA A 26 0.531 6.750 -2.590 1.00 0.00 C ATOM 376 C ALA A 26 1.265 6.049 -1.457 1.00 0.00 C ATOM 377 O ALA A 26 2.436 6.368 -1.114 1.00 0.00 O ATOM 378 CB ALA A 26 -0.488 7.737 -2.040 1.00 0.00 C ATOM 0 H ALA A 26 -1.154 5.770 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 26 1.245 7.310 -3.194 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.021 8.482 -1.429 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.998 8.232 -2.866 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.218 7.205 -1.430 1.00 0.00 H new ATOM 384 N HIS A 27 0.598 5.050 -0.922 1.00 0.00 N ATOM 385 CA HIS A 27 1.163 4.205 0.083 1.00 0.00 C ATOM 386 C HIS A 27 2.400 3.524 -0.461 1.00 0.00 C ATOM 387 O HIS A 27 3.367 3.411 0.225 1.00 0.00 O ATOM 388 CB HIS A 27 0.141 3.158 0.592 1.00 0.00 C ATOM 389 CG HIS A 27 0.766 2.058 1.397 1.00 0.00 C ATOM 390 ND1 HIS A 27 1.140 2.170 2.718 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.221 0.877 0.979 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.816 1.096 3.066 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.892 0.288 1.998 1.00 0.00 N ATOM 0 H HIS A 27 -0.358 4.807 -1.181 1.00 0.00 H new ATOM 0 HA HIS A 27 1.439 4.826 0.935 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.611 3.661 1.200 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.378 2.723 -0.262 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.927 2.959 3.329 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.079 0.460 -0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.236 0.899 4.041 1.00 0.00 H new ATOM 401 N LEU A 28 2.338 3.074 -1.689 1.00 0.00 N ATOM 402 CA LEU A 28 3.444 2.402 -2.326 1.00 0.00 C ATOM 403 C LEU A 28 4.589 3.330 -2.519 1.00 0.00 C ATOM 404 O LEU A 28 5.727 2.915 -2.432 1.00 0.00 O ATOM 405 CB LEU A 28 3.034 1.765 -3.639 1.00 0.00 C ATOM 406 CG LEU A 28 3.226 0.248 -3.739 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.696 -0.074 -3.893 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.677 -0.444 -2.494 1.00 0.00 C ATOM 0 H LEU A 28 1.512 3.164 -2.280 1.00 0.00 H new ATOM 0 HA LEU A 28 3.764 1.599 -1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.982 1.991 -3.817 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.601 2.237 -4.441 1.00 0.00 H new ATOM 0 HG LEU A 28 2.681 -0.114 -4.611 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.826 -1.154 -3.964 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.079 0.398 -4.798 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.243 0.302 -3.029 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.822 -1.521 -2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.203 -0.078 -1.612 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.613 -0.228 -2.397 1.00 0.00 H new ATOM 420 N GLN A 29 4.294 4.596 -2.733 1.00 0.00 N ATOM 421 CA GLN A 29 5.346 5.579 -2.818 1.00 0.00 C ATOM 422 C GLN A 29 6.069 5.622 -1.475 1.00 0.00 C ATOM 423 O GLN A 29 7.283 5.534 -1.420 1.00 0.00 O ATOM 424 CB GLN A 29 4.816 6.971 -3.197 1.00 0.00 C ATOM 425 CG GLN A 29 4.029 7.020 -4.505 1.00 0.00 C ATOM 426 CD GLN A 29 4.765 6.386 -5.670 1.00 0.00 C ATOM 427 OE1 GLN A 29 5.537 7.042 -6.370 1.00 0.00 O ATOM 428 NE2 GLN A 29 4.485 5.134 -5.929 1.00 0.00 N ATOM 0 H GLN A 29 3.349 4.961 -2.849 1.00 0.00 H new ATOM 0 HA GLN A 29 6.034 5.290 -3.612 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.178 7.334 -2.391 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.659 7.658 -3.270 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.075 6.512 -4.367 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.804 8.059 -4.748 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.841 4.621 -5.328 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.911 4.672 -6.732 1.00 0.00 H new ATOM 437 N ARG A 30 5.295 5.651 -0.389 1.00 0.00 N ATOM 438 CA ARG A 30 5.853 5.650 0.968 1.00 0.00 C ATOM 439 C ARG A 30 6.531 4.311 1.253 1.00 0.00 C ATOM 440 O ARG A 30 7.617 4.267 1.793 1.00 0.00 O ATOM 441 CB ARG A 30 4.732 5.895 1.995 1.00 0.00 C ATOM 442 CG ARG A 30 5.179 5.884 3.463 1.00 0.00 C ATOM 443 CD ARG A 30 6.095 7.052 3.802 1.00 0.00 C ATOM 444 NE ARG A 30 5.399 8.345 3.757 1.00 0.00 N ATOM 445 CZ ARG A 30 5.951 9.524 4.091 1.00 0.00 C ATOM 446 NH1 ARG A 30 7.259 9.612 4.337 1.00 0.00 N ATOM 447 NH2 ARG A 30 5.199 10.619 4.137 1.00 0.00 N ATOM 0 H ARG A 30 4.276 5.676 -0.421 1.00 0.00 H new ATOM 0 HA ARG A 30 6.592 6.447 1.047 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.268 6.858 1.780 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.964 5.133 1.860 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.300 5.917 4.107 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.695 4.948 3.675 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.515 6.903 4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.931 7.069 3.103 1.00 0.00 H new ATOM 0 HE ARG A 30 4.426 8.348 3.450 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.847 8.781 4.272 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.671 10.510 4.590 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.204 10.564 3.919 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.617 11.514 4.390 1.00 0.00 H new ATOM 461 N CYS A 31 5.876 3.254 0.845 1.00 0.00 N ATOM 462 CA CYS A 31 6.306 1.885 1.063 1.00 0.00 C ATOM 463 C CYS A 31 7.658 1.639 0.368 1.00 0.00 C ATOM 464 O CYS A 31 8.562 1.024 0.939 1.00 0.00 O ATOM 465 CB CYS A 31 5.210 0.915 0.522 1.00 0.00 C ATOM 466 SG CYS A 31 5.229 -0.833 1.124 1.00 0.00 S ATOM 0 H CYS A 31 4.996 3.319 0.333 1.00 0.00 H new ATOM 0 HA CYS A 31 6.442 1.703 2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.237 1.342 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.288 0.895 -0.565 1.00 0.00 H new ATOM 471 N LEU A 32 7.801 2.181 -0.838 1.00 0.00 N ATOM 472 CA LEU A 32 9.002 2.005 -1.633 1.00 0.00 C ATOM 473 C LEU A 32 10.060 3.082 -1.381 1.00 0.00 C ATOM 474 O LEU A 32 11.218 2.914 -1.753 1.00 0.00 O ATOM 475 CB LEU A 32 8.664 1.872 -3.122 1.00 0.00 C ATOM 476 CG LEU A 32 8.983 0.507 -3.750 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.465 0.214 -3.652 1.00 0.00 C ATOM 478 CD2 LEU A 32 8.189 -0.603 -3.081 1.00 0.00 C ATOM 0 H LEU A 32 7.086 2.753 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 32 9.455 1.069 -1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.601 2.075 -3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.207 2.641 -3.671 1.00 0.00 H new ATOM 0 HG LEU A 32 8.697 0.547 -4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 32 10.674 -0.757 -4.101 1.00 0.00 H new ATOM 0 HD12 LEU A 32 11.024 0.987 -4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 32 10.765 0.201 -2.604 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.435 -1.558 -3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.439 -0.641 -2.021 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.123 -0.408 -3.196 1.00 0.00 H new ATOM 490 N SER A 33 9.670 4.185 -0.750 1.00 0.00 N ATOM 491 CA SER A 33 10.646 5.204 -0.324 1.00 0.00 C ATOM 492 C SER A 33 11.375 4.719 0.927 1.00 0.00 C ATOM 493 O SER A 33 12.297 5.360 1.430 1.00 0.00 O ATOM 494 CB SER A 33 9.950 6.536 -0.017 1.00 0.00 C ATOM 495 OG SER A 33 9.355 7.104 -1.180 1.00 0.00 O ATOM 0 H SER A 33 8.700 4.402 -0.521 1.00 0.00 H new ATOM 0 HA SER A 33 11.356 5.360 -1.136 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.184 6.379 0.743 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.674 7.236 0.400 1.00 0.00 H new ATOM 0 HG SER A 33 8.441 6.764 -1.279 1.00 0.00 H new ATOM 501 N ARG A 34 10.928 3.602 1.422 1.00 0.00 N ATOM 502 CA ARG A 34 11.447 2.998 2.597 1.00 0.00 C ATOM 503 C ARG A 34 12.103 1.691 2.236 1.00 0.00 C ATOM 504 O ARG A 34 11.802 1.105 1.185 1.00 0.00 O ATOM 505 CB ARG A 34 10.312 2.742 3.557 1.00 0.00 C ATOM 506 CG ARG A 34 9.709 3.983 4.182 1.00 0.00 C ATOM 507 CD ARG A 34 8.376 3.646 4.829 1.00 0.00 C ATOM 508 NE ARG A 34 8.467 2.439 5.673 1.00 0.00 N ATOM 509 CZ ARG A 34 7.454 1.601 5.958 1.00 0.00 C ATOM 510 NH1 ARG A 34 6.200 1.924 5.650 1.00 0.00 N ATOM 511 NH2 ARG A 34 7.701 0.464 6.587 1.00 0.00 N ATOM 0 H ARG A 34 10.165 3.074 0.998 1.00 0.00 H new ATOM 0 HA ARG A 34 12.181 3.656 3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.526 2.200 3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 34 10.670 2.090 4.354 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.391 4.392 4.927 1.00 0.00 H new ATOM 0 HG3 ARG A 34 9.569 4.751 3.422 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.042 4.489 5.434 1.00 0.00 H new ATOM 0 HD3 ARG A 34 7.624 3.492 4.055 1.00 0.00 H new ATOM 0 HE ARG A 34 9.378 2.221 6.076 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.000 2.814 5.194 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.439 1.282 5.870 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.656 0.226 6.854 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.936 -0.175 6.805 1.00 0.00 H new ATOM 525 N GLY A 35 12.978 1.239 3.079 1.00 0.00 N ATOM 526 CA GLY A 35 13.641 -0.006 2.852 1.00 0.00 C ATOM 527 C GLY A 35 13.167 -1.037 3.830 1.00 0.00 C ATOM 528 O GLY A 35 13.147 -0.782 5.042 1.00 0.00 O ATOM 0 H GLY A 35 13.251 1.718 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 35 13.450 -0.346 1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 35 14.719 0.126 2.947 1.00 0.00 H new ATOM 532 N ALA A 36 12.727 -2.168 3.332 1.00 0.00 N ATOM 533 CA ALA A 36 12.272 -3.227 4.197 1.00 0.00 C ATOM 534 C ALA A 36 13.464 -4.029 4.675 1.00 0.00 C ATOM 535 O ALA A 36 13.901 -3.885 5.812 1.00 0.00 O ATOM 536 CB ALA A 36 11.241 -4.111 3.503 1.00 0.00 C ATOM 0 H ALA A 36 12.675 -2.377 2.335 1.00 0.00 H new ATOM 0 HA ALA A 36 11.773 -2.789 5.062 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.920 -4.899 4.184 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.380 -3.508 3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 36 11.685 -4.559 2.614 1.00 0.00 H new ATOM 542 N ARG A 37 14.020 -4.826 3.797 1.00 0.00 N ATOM 543 CA ARG A 37 15.188 -5.614 4.135 1.00 0.00 C ATOM 544 C ARG A 37 16.426 -4.853 3.728 1.00 0.00 C ATOM 545 O ARG A 37 17.501 -5.004 4.318 1.00 0.00 O ATOM 546 CB ARG A 37 15.164 -6.961 3.427 1.00 0.00 C ATOM 547 CG ARG A 37 13.970 -7.831 3.770 1.00 0.00 C ATOM 548 CD ARG A 37 14.040 -9.151 3.030 1.00 0.00 C ATOM 549 NE ARG A 37 15.213 -9.945 3.419 1.00 0.00 N ATOM 550 CZ ARG A 37 15.730 -10.952 2.704 1.00 0.00 C ATOM 551 NH1 ARG A 37 15.198 -11.284 1.526 1.00 0.00 N ATOM 552 NH2 ARG A 37 16.782 -11.616 3.170 1.00 0.00 N ATOM 0 H ARG A 37 13.686 -4.949 2.841 1.00 0.00 H new ATOM 0 HA ARG A 37 15.190 -5.795 5.210 1.00 0.00 H new ATOM 0 HB2 ARG A 37 15.177 -6.791 2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 37 16.076 -7.504 3.675 1.00 0.00 H new ATOM 0 HG2 ARG A 37 13.942 -8.012 4.845 1.00 0.00 H new ATOM 0 HG3 ARG A 37 13.048 -7.311 3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 37 13.134 -9.724 3.227 1.00 0.00 H new ATOM 0 HD3 ARG A 37 14.071 -8.963 1.957 1.00 0.00 H new ATOM 0 HE ARG A 37 15.668 -9.711 4.301 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.394 -10.770 1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.596 -12.052 0.985 1.00 0.00 H new ATOM 0 HH21 ARG A 37 17.191 -11.358 4.068 1.00 0.00 H new ATOM 0 HH22 ARG A 37 17.180 -12.384 2.630 1.00 0.00 H new ATOM 566 N ARG A 38 16.262 -4.025 2.733 1.00 0.00 N ATOM 567 CA ARG A 38 17.325 -3.227 2.196 1.00 0.00 C ATOM 568 C ARG A 38 16.942 -1.772 2.313 1.00 0.00 C ATOM 569 O ARG A 38 16.248 -1.272 1.426 1.00 0.00 O ATOM 570 CB ARG A 38 17.584 -3.612 0.729 1.00 0.00 C ATOM 571 CG ARG A 38 18.094 -5.036 0.557 1.00 0.00 C ATOM 572 CD ARG A 38 18.192 -5.450 -0.904 1.00 0.00 C ATOM 573 NE ARG A 38 16.871 -5.518 -1.566 1.00 0.00 N ATOM 574 CZ ARG A 38 16.217 -6.663 -1.854 1.00 0.00 C ATOM 575 NH1 ARG A 38 16.669 -7.828 -1.391 1.00 0.00 N ATOM 576 NH2 ARG A 38 15.095 -6.634 -2.569 1.00 0.00 N ATOM 577 OXT ARG A 38 17.295 -1.130 3.327 1.00 0.00 O ATOM 0 H ARG A 38 15.367 -3.885 2.265 1.00 0.00 H new ATOM 0 HA ARG A 38 18.245 -3.402 2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 38 16.661 -3.494 0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 38 18.310 -2.920 0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 38 19.075 -5.125 1.023 1.00 0.00 H new ATOM 0 HG3 ARG A 38 17.429 -5.722 1.081 1.00 0.00 H new ATOM 0 HD2 ARG A 38 18.825 -4.741 -1.437 1.00 0.00 H new ATOM 0 HD3 ARG A 38 18.678 -6.423 -0.970 1.00 0.00 H new ATOM 0 HE ARG A 38 16.423 -4.638 -1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 38 17.512 -7.856 -0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 38 16.172 -8.691 -1.611 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.725 -5.744 -2.902 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.605 -7.502 -2.784 1.00 0.00 H new TER 591 ARG A 38 HETATM 592 ZN ZN A 101 3.026 -1.445 1.782 1.00 0.00 ZN