USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 330 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 Set 1.1: A 11 LYS NZ :NH3+ -159:sc= -1.64! (180deg=-2.06) USER MOD Set 1.2: A 21 THR OG1 : rot 11:sc= 0.499 USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.0858 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 27:sc= 0.137 USER MOD Single : A 5 SER OG : rot 44:sc= 0.734 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.241 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0181 K(o=-0.018,f=-0.78) USER MOD Single : A 27 HIS : no HD1:sc= -0.0439 X(o=-0.044,f=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.864 F(o=-1.6!,f=-0.86) USER MOD Single : A 30 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.61) USER MOD Single : A 32 LYS NZ :NH3+ -161:sc= -0.0528 (180deg=-0.392) USER MOD Single : A 35 HIS : no HD1:sc= -1.87 X(o=-1.9,f=-1.8) USER MOD Single : A 36 THR OG1 : rot 51:sc= 0.394 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 38:sc= 0.711 USER MOD Single : A 45 SER OG : rot 30:sc= 0.215 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.218 32.185 -7.915 1.00 0.00 N ATOM 2 CA GLY A 1 -19.003 31.595 -7.385 1.00 0.00 C ATOM 3 C GLY A 1 -19.229 30.203 -6.829 1.00 0.00 C ATOM 4 O GLY A 1 -20.338 29.674 -6.895 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.106 32.352 -8.935 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.016 31.538 -7.755 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.403 33.089 -7.435 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.251 31.551 -8.173 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.604 32.236 -6.599 1.00 0.00 H new ATOM 8 N SER A 2 -18.174 29.608 -6.282 1.00 0.00 N ATOM 9 CA SER A 2 -18.261 28.266 -5.718 1.00 0.00 C ATOM 10 C SER A 2 -17.305 28.110 -4.539 1.00 0.00 C ATOM 11 O SER A 2 -16.492 28.992 -4.264 1.00 0.00 O ATOM 12 CB SER A 2 -17.946 27.218 -6.787 1.00 0.00 C ATOM 13 OG SER A 2 -18.478 25.953 -6.434 1.00 0.00 O ATOM 0 H SER A 2 -17.249 30.034 -6.217 1.00 0.00 H new ATOM 0 HA SER A 2 -19.280 28.114 -5.361 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.359 27.535 -7.744 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.867 27.139 -6.916 1.00 0.00 H new ATOM 0 HG SER A 2 -18.264 25.301 -7.134 1.00 0.00 H new ATOM 19 N SER A 3 -17.410 26.980 -3.845 1.00 0.00 N ATOM 20 CA SER A 3 -16.559 26.709 -2.693 1.00 0.00 C ATOM 21 C SER A 3 -15.085 26.755 -3.084 1.00 0.00 C ATOM 22 O SER A 3 -14.657 26.078 -4.018 1.00 0.00 O ATOM 23 CB SER A 3 -16.896 25.342 -2.094 1.00 0.00 C ATOM 24 OG SER A 3 -16.831 24.324 -3.078 1.00 0.00 O ATOM 0 H SER A 3 -18.076 26.238 -4.061 1.00 0.00 H new ATOM 0 HA SER A 3 -16.744 27.481 -1.946 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.202 25.115 -1.285 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.895 25.368 -1.659 1.00 0.00 H new ATOM 0 HG SER A 3 -16.209 24.593 -3.786 1.00 0.00 H new ATOM 30 N GLY A 4 -14.313 27.562 -2.362 1.00 0.00 N ATOM 31 CA GLY A 4 -12.895 27.683 -2.647 1.00 0.00 C ATOM 32 C GLY A 4 -12.075 26.592 -1.987 1.00 0.00 C ATOM 33 O GLY A 4 -12.583 25.843 -1.153 1.00 0.00 O ATOM 0 H GLY A 4 -14.644 28.134 -1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.740 27.647 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.541 28.656 -2.306 1.00 0.00 H new ATOM 37 N SER A 5 -10.803 26.501 -2.362 1.00 0.00 N ATOM 38 CA SER A 5 -9.912 25.490 -1.805 1.00 0.00 C ATOM 39 C SER A 5 -9.411 25.909 -0.426 1.00 0.00 C ATOM 40 O SER A 5 -8.379 26.569 -0.303 1.00 0.00 O ATOM 41 CB SER A 5 -8.726 25.253 -2.741 1.00 0.00 C ATOM 42 OG SER A 5 -8.006 26.452 -2.966 1.00 0.00 O ATOM 0 H SER A 5 -10.366 27.115 -3.049 1.00 0.00 H new ATOM 0 HA SER A 5 -10.474 24.562 -1.702 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.063 24.503 -2.310 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.083 24.856 -3.691 1.00 0.00 H new ATOM 0 HG SER A 5 -7.894 26.930 -2.118 1.00 0.00 H new ATOM 48 N SER A 6 -10.149 25.520 0.608 1.00 0.00 N ATOM 49 CA SER A 6 -9.783 25.858 1.979 1.00 0.00 C ATOM 50 C SER A 6 -8.865 24.793 2.574 1.00 0.00 C ATOM 51 O SER A 6 -9.323 23.865 3.239 1.00 0.00 O ATOM 52 CB SER A 6 -11.037 26.007 2.843 1.00 0.00 C ATOM 53 OG SER A 6 -10.706 26.441 4.150 1.00 0.00 O ATOM 0 H SER A 6 -11.004 24.970 0.523 1.00 0.00 H new ATOM 0 HA SER A 6 -9.248 26.807 1.962 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.718 26.721 2.381 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.562 25.053 2.895 1.00 0.00 H new ATOM 0 HG SER A 6 -11.524 26.530 4.682 1.00 0.00 H new ATOM 59 N GLY A 7 -7.566 24.937 2.329 1.00 0.00 N ATOM 60 CA GLY A 7 -6.604 23.981 2.846 1.00 0.00 C ATOM 61 C GLY A 7 -6.538 22.716 2.014 1.00 0.00 C ATOM 62 O GLY A 7 -7.403 21.847 2.123 1.00 0.00 O ATOM 0 H GLY A 7 -7.163 25.698 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.618 24.444 2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.868 23.724 3.872 1.00 0.00 H new ATOM 66 N SER A 8 -5.510 22.613 1.178 1.00 0.00 N ATOM 67 CA SER A 8 -5.337 21.447 0.319 1.00 0.00 C ATOM 68 C SER A 8 -4.341 20.465 0.930 1.00 0.00 C ATOM 69 O SER A 8 -3.294 20.862 1.438 1.00 0.00 O ATOM 70 CB SER A 8 -4.861 21.876 -1.070 1.00 0.00 C ATOM 71 OG SER A 8 -5.902 22.509 -1.793 1.00 0.00 O ATOM 0 H SER A 8 -4.784 23.323 1.077 1.00 0.00 H new ATOM 0 HA SER A 8 -6.302 20.949 0.226 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.015 22.556 -0.974 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.508 21.005 -1.622 1.00 0.00 H new ATOM 0 HG SER A 8 -5.572 22.775 -2.676 1.00 0.00 H new ATOM 77 N GLY A 9 -4.678 19.180 0.875 1.00 0.00 N ATOM 78 CA GLY A 9 -3.804 18.161 1.426 1.00 0.00 C ATOM 79 C GLY A 9 -4.320 16.758 1.176 1.00 0.00 C ATOM 80 O GLY A 9 -5.498 16.473 1.395 1.00 0.00 O ATOM 0 H GLY A 9 -5.540 18.827 0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.811 18.263 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.697 18.320 2.499 1.00 0.00 H new ATOM 84 N LYS A 10 -3.438 15.877 0.715 1.00 0.00 N ATOM 85 CA LYS A 10 -3.810 14.496 0.435 1.00 0.00 C ATOM 86 C LYS A 10 -2.753 13.530 0.959 1.00 0.00 C ATOM 87 O LYS A 10 -1.556 13.735 0.759 1.00 0.00 O ATOM 88 CB LYS A 10 -4.000 14.293 -1.070 1.00 0.00 C ATOM 89 CG LYS A 10 -4.256 12.848 -1.462 1.00 0.00 C ATOM 90 CD LYS A 10 -5.738 12.515 -1.429 1.00 0.00 C ATOM 91 CE LYS A 10 -6.464 13.086 -2.638 1.00 0.00 C ATOM 92 NZ LYS A 10 -7.940 13.103 -2.441 1.00 0.00 N ATOM 0 H LYS A 10 -2.460 16.096 0.527 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.750 14.289 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.836 14.906 -1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.112 14.650 -1.591 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.864 12.667 -2.463 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.718 12.185 -0.784 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.869 11.433 -1.402 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.181 12.912 -0.516 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.111 14.100 -2.828 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.222 12.493 -3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.399 13.499 -3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.281 12.133 -2.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.173 13.689 -1.614 1.00 0.00 H new ATOM 106 N LYS A 11 -3.203 12.476 1.632 1.00 0.00 N ATOM 107 CA LYS A 11 -2.296 11.476 2.184 1.00 0.00 C ATOM 108 C LYS A 11 -1.551 10.745 1.072 1.00 0.00 C ATOM 109 O LYS A 11 -2.035 10.616 -0.053 1.00 0.00 O ATOM 110 CB LYS A 11 -3.071 10.471 3.039 1.00 0.00 C ATOM 111 CG LYS A 11 -3.981 11.122 4.067 1.00 0.00 C ATOM 112 CD LYS A 11 -3.185 11.893 5.107 1.00 0.00 C ATOM 113 CE LYS A 11 -2.722 10.988 6.238 1.00 0.00 C ATOM 114 NZ LYS A 11 -1.388 10.389 5.958 1.00 0.00 N ATOM 0 H LYS A 11 -4.191 12.292 1.808 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.566 11.990 2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.670 9.836 2.386 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.363 9.821 3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.675 11.796 3.565 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.581 10.357 4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.320 12.357 4.634 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.798 12.699 5.512 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.676 11.560 7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.452 10.193 6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.261 9.536 6.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.326 10.134 4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.643 11.078 6.187 1.00 0.00 H new ATOM 128 N PRO A 12 -0.344 10.253 1.391 1.00 0.00 N ATOM 129 CA PRO A 12 0.492 9.524 0.433 1.00 0.00 C ATOM 130 C PRO A 12 -0.082 8.155 0.085 1.00 0.00 C ATOM 131 O PRO A 12 -0.877 8.023 -0.846 1.00 0.00 O ATOM 132 CB PRO A 12 1.826 9.373 1.169 1.00 0.00 C ATOM 133 CG PRO A 12 1.469 9.435 2.614 1.00 0.00 C ATOM 134 CD PRO A 12 0.296 10.370 2.712 1.00 0.00 C ATOM 0 HA PRO A 12 0.571 10.048 -0.519 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.311 8.429 0.921 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.520 10.168 0.898 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.213 8.447 2.995 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.308 9.798 3.208 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.383 10.081 3.514 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.613 11.393 2.916 1.00 0.00 H new ATOM 142 N TYR A 13 0.324 7.140 0.839 1.00 0.00 N ATOM 143 CA TYR A 13 -0.150 5.780 0.608 1.00 0.00 C ATOM 144 C TYR A 13 -1.283 5.428 1.568 1.00 0.00 C ATOM 145 O TYR A 13 -1.635 6.216 2.445 1.00 0.00 O ATOM 146 CB TYR A 13 0.999 4.783 0.771 1.00 0.00 C ATOM 147 CG TYR A 13 2.180 5.069 -0.129 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.010 5.245 -1.497 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.466 5.162 0.388 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.086 5.505 -2.323 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.548 5.423 -0.430 1.00 0.00 C ATOM 152 CZ TYR A 13 4.353 5.594 -1.785 1.00 0.00 C ATOM 153 OH TYR A 13 5.428 5.853 -2.604 1.00 0.00 O ATOM 0 H TYR A 13 0.980 7.233 1.615 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.531 5.723 -0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.333 4.792 1.809 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.630 3.779 0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.019 5.177 -1.922 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.623 5.028 1.448 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.936 5.638 -3.384 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.541 5.493 -0.011 1.00 0.00 H new ATOM 0 HH TYR A 13 6.113 6.341 -2.101 1.00 0.00 H new ATOM 163 N GLU A 14 -1.849 4.238 1.394 1.00 0.00 N ATOM 164 CA GLU A 14 -2.942 3.781 2.243 1.00 0.00 C ATOM 165 C GLU A 14 -3.140 2.273 2.112 1.00 0.00 C ATOM 166 O GLU A 14 -3.388 1.761 1.020 1.00 0.00 O ATOM 167 CB GLU A 14 -4.238 4.510 1.882 1.00 0.00 C ATOM 168 CG GLU A 14 -4.208 5.996 2.196 1.00 0.00 C ATOM 169 CD GLU A 14 -5.589 6.621 2.190 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.256 6.577 1.135 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.003 7.154 3.241 1.00 0.00 O ATOM 0 H GLU A 14 -1.569 3.573 0.673 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.683 4.007 3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.436 4.376 0.819 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.066 4.050 2.421 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.749 6.148 3.173 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.580 6.505 1.465 1.00 0.00 H new ATOM 178 N CYS A 15 -3.027 1.568 3.232 1.00 0.00 N ATOM 179 CA CYS A 15 -3.192 0.119 3.244 1.00 0.00 C ATOM 180 C CYS A 15 -4.557 -0.277 2.688 1.00 0.00 C ATOM 181 O CYS A 15 -5.321 0.569 2.225 1.00 0.00 O ATOM 182 CB CYS A 15 -3.031 -0.422 4.666 1.00 0.00 C ATOM 183 SG CYS A 15 -2.327 -2.100 4.748 1.00 0.00 S ATOM 0 H CYS A 15 -2.822 1.976 4.144 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.420 -0.315 2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.392 0.257 5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.005 -0.424 5.155 1.00 0.00 H new ATOM 188 N LYS A 16 -4.857 -1.571 2.739 1.00 0.00 N ATOM 189 CA LYS A 16 -6.129 -2.082 2.243 1.00 0.00 C ATOM 190 C LYS A 16 -7.052 -2.457 3.398 1.00 0.00 C ATOM 191 O LYS A 16 -8.275 -2.418 3.265 1.00 0.00 O ATOM 192 CB LYS A 16 -5.898 -3.299 1.345 1.00 0.00 C ATOM 193 CG LYS A 16 -7.117 -3.692 0.528 1.00 0.00 C ATOM 194 CD LYS A 16 -7.350 -2.729 -0.625 1.00 0.00 C ATOM 195 CE LYS A 16 -8.717 -2.939 -1.258 1.00 0.00 C ATOM 196 NZ LYS A 16 -9.216 -1.702 -1.922 1.00 0.00 N ATOM 0 H LYS A 16 -4.236 -2.285 3.119 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.606 -1.294 1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.070 -3.089 0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.597 -4.145 1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.985 -4.702 0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.997 -3.710 1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.268 -1.703 -0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.574 -2.867 -1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.659 -3.746 -1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.427 -3.253 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.150 -1.886 -2.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.296 -0.939 -1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.551 -1.417 -2.669 1.00 0.00 H new ATOM 210 N GLU A 17 -6.458 -2.820 4.531 1.00 0.00 N ATOM 211 CA GLU A 17 -7.228 -3.202 5.709 1.00 0.00 C ATOM 212 C GLU A 17 -7.227 -2.082 6.746 1.00 0.00 C ATOM 213 O GLU A 17 -8.228 -1.388 6.928 1.00 0.00 O ATOM 214 CB GLU A 17 -6.660 -4.482 6.324 1.00 0.00 C ATOM 215 CG GLU A 17 -7.223 -4.798 7.699 1.00 0.00 C ATOM 216 CD GLU A 17 -6.821 -6.175 8.192 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.231 -7.173 7.564 1.00 0.00 O ATOM 218 OE2 GLU A 17 -6.096 -6.254 9.206 1.00 0.00 O ATOM 0 H GLU A 17 -5.447 -2.857 4.658 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.256 -3.383 5.396 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.865 -5.318 5.656 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.576 -4.390 6.397 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.879 -4.047 8.410 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.310 -4.731 7.666 1.00 0.00 H new ATOM 225 N CYS A 18 -6.097 -1.912 7.423 1.00 0.00 N ATOM 226 CA CYS A 18 -5.964 -0.879 8.443 1.00 0.00 C ATOM 227 C CYS A 18 -5.988 0.511 7.815 1.00 0.00 C ATOM 228 O CYS A 18 -6.154 1.515 8.509 1.00 0.00 O ATOM 229 CB CYS A 18 -4.666 -1.073 9.230 1.00 0.00 C ATOM 230 SG CYS A 18 -3.155 -0.767 8.259 1.00 0.00 S ATOM 0 H CYS A 18 -5.259 -2.477 7.284 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.810 -0.966 9.125 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.673 -0.405 10.092 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.637 -2.092 9.616 1.00 0.00 H new ATOM 235 N ARG A 19 -5.821 0.562 6.497 1.00 0.00 N ATOM 236 CA ARG A 19 -5.822 1.829 5.775 1.00 0.00 C ATOM 237 C ARG A 19 -4.775 2.781 6.345 1.00 0.00 C ATOM 238 O ARG A 19 -5.045 3.963 6.560 1.00 0.00 O ATOM 239 CB ARG A 19 -7.206 2.477 5.842 1.00 0.00 C ATOM 240 CG ARG A 19 -8.324 1.578 5.340 1.00 0.00 C ATOM 241 CD ARG A 19 -8.294 1.442 3.826 1.00 0.00 C ATOM 242 NE ARG A 19 -9.469 0.741 3.315 1.00 0.00 N ATOM 243 CZ ARG A 19 -9.657 0.461 2.031 1.00 0.00 C ATOM 244 NH1 ARG A 19 -8.752 0.820 1.131 1.00 0.00 N ATOM 245 NH2 ARG A 19 -10.752 -0.181 1.643 1.00 0.00 N ATOM 0 H ARG A 19 -5.683 -0.259 5.908 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.573 1.625 4.734 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.415 2.761 6.873 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.197 3.395 5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.232 0.592 5.797 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.286 1.985 5.651 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.238 2.432 3.374 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.394 0.905 3.528 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.185 0.451 3.981 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.908 1.313 1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.899 0.603 0.145 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.451 -0.460 2.332 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.895 -0.395 0.656 1.00 0.00 H new ATOM 259 N LYS A 20 -3.578 2.258 6.590 1.00 0.00 N ATOM 260 CA LYS A 20 -2.489 3.060 7.135 1.00 0.00 C ATOM 261 C LYS A 20 -1.731 3.775 6.022 1.00 0.00 C ATOM 262 O LYS A 20 -1.485 3.206 4.958 1.00 0.00 O ATOM 263 CB LYS A 20 -1.529 2.177 7.935 1.00 0.00 C ATOM 264 CG LYS A 20 -0.496 2.961 8.726 1.00 0.00 C ATOM 265 CD LYS A 20 -0.984 3.265 10.132 1.00 0.00 C ATOM 266 CE LYS A 20 -0.410 4.574 10.651 1.00 0.00 C ATOM 267 NZ LYS A 20 1.022 4.438 11.035 1.00 0.00 N ATOM 0 H LYS A 20 -3.338 1.282 6.420 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.920 3.811 7.798 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.106 1.557 8.621 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.015 1.502 7.251 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.433 2.393 8.777 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.271 3.893 8.208 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.073 3.317 10.137 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.700 2.452 10.800 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.509 5.343 9.885 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.987 4.907 11.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.376 5.352 11.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.114 3.722 11.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.577 4.145 10.206 1.00 0.00 H new ATOM 281 N THR A 21 -1.361 5.027 6.274 1.00 0.00 N ATOM 282 CA THR A 21 -0.630 5.820 5.293 1.00 0.00 C ATOM 283 C THR A 21 0.872 5.764 5.549 1.00 0.00 C ATOM 284 O THR A 21 1.314 5.322 6.610 1.00 0.00 O ATOM 285 CB THR A 21 -1.087 7.291 5.308 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.753 7.896 6.562 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.586 7.395 5.072 1.00 0.00 C ATOM 0 H THR A 21 -1.556 5.514 7.149 1.00 0.00 H new ATOM 0 HA THR A 21 -0.845 5.390 4.315 1.00 0.00 H new ATOM 0 HB THR A 21 -0.572 7.816 4.504 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.163 7.298 7.067 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.885 8.443 5.087 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.833 6.961 4.103 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.116 6.855 5.857 1.00 0.00 H new ATOM 295 N PHE A 22 1.651 6.215 4.572 1.00 0.00 N ATOM 296 CA PHE A 22 3.105 6.216 4.692 1.00 0.00 C ATOM 297 C PHE A 22 3.732 7.190 3.700 1.00 0.00 C ATOM 298 O PHE A 22 3.504 7.096 2.493 1.00 0.00 O ATOM 299 CB PHE A 22 3.657 4.808 4.461 1.00 0.00 C ATOM 300 CG PHE A 22 3.023 3.764 5.335 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.775 3.247 5.025 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.675 3.299 6.466 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.189 2.286 5.827 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.094 2.338 7.271 1.00 0.00 C ATOM 305 CZ PHE A 22 1.849 1.831 6.952 1.00 0.00 C ATOM 0 H PHE A 22 1.300 6.585 3.688 1.00 0.00 H new ATOM 0 HA PHE A 22 3.362 6.538 5.701 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.508 4.535 3.416 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.732 4.815 4.638 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.254 3.599 4.147 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.648 3.692 6.721 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.216 1.891 5.574 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.613 1.983 8.149 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.393 1.081 7.581 1.00 0.00 H new ATOM 315 N ILE A 23 4.521 8.126 4.217 1.00 0.00 N ATOM 316 CA ILE A 23 5.181 9.117 3.377 1.00 0.00 C ATOM 317 C ILE A 23 6.164 8.456 2.415 1.00 0.00 C ATOM 318 O ILE A 23 6.260 8.842 1.251 1.00 0.00 O ATOM 319 CB ILE A 23 5.933 10.161 4.223 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.971 10.851 5.194 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.610 11.184 3.324 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.661 11.470 6.389 1.00 0.00 C ATOM 0 H ILE A 23 4.718 8.219 5.213 1.00 0.00 H new ATOM 0 HA ILE A 23 4.399 9.618 2.807 1.00 0.00 H new ATOM 0 HB ILE A 23 6.702 9.651 4.803 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.422 11.626 4.660 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.237 10.125 5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.137 11.915 3.937 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.321 10.679 2.669 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.858 11.692 2.720 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.919 11.941 7.034 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.187 10.695 6.947 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.375 12.220 6.049 1.00 0.00 H new ATOM 334 N GLN A 24 6.888 7.459 2.912 1.00 0.00 N ATOM 335 CA GLN A 24 7.863 6.744 2.096 1.00 0.00 C ATOM 336 C GLN A 24 7.309 5.397 1.642 1.00 0.00 C ATOM 337 O GLN A 24 6.484 4.792 2.328 1.00 0.00 O ATOM 338 CB GLN A 24 9.161 6.538 2.877 1.00 0.00 C ATOM 339 CG GLN A 24 10.096 7.735 2.830 1.00 0.00 C ATOM 340 CD GLN A 24 11.180 7.672 3.889 1.00 0.00 C ATOM 341 OE1 GLN A 24 10.934 7.252 5.020 1.00 0.00 O ATOM 342 NE2 GLN A 24 12.387 8.089 3.526 1.00 0.00 N ATOM 0 H GLN A 24 6.819 7.128 3.874 1.00 0.00 H new ATOM 0 HA GLN A 24 8.072 7.347 1.212 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.919 6.318 3.917 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.680 5.666 2.479 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.559 7.791 1.845 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.517 8.649 2.962 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.545 8.429 2.577 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.156 8.069 4.196 1.00 0.00 H new ATOM 351 N ILE A 25 7.767 4.934 0.484 1.00 0.00 N ATOM 352 CA ILE A 25 7.318 3.659 -0.060 1.00 0.00 C ATOM 353 C ILE A 25 7.920 2.489 0.711 1.00 0.00 C ATOM 354 O ILE A 25 7.253 1.486 0.959 1.00 0.00 O ATOM 355 CB ILE A 25 7.685 3.521 -1.549 1.00 0.00 C ATOM 356 CG1 ILE A 25 7.122 2.217 -2.117 1.00 0.00 C ATOM 357 CG2 ILE A 25 9.195 3.574 -1.729 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.704 2.344 -2.629 1.00 0.00 C ATOM 0 H ILE A 25 8.449 5.423 -0.096 1.00 0.00 H new ATOM 0 HA ILE A 25 6.233 3.638 0.042 1.00 0.00 H new ATOM 0 HB ILE A 25 7.243 4.354 -2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.764 1.877 -2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.153 1.450 -1.343 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.439 3.475 -2.787 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.573 4.526 -1.357 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.657 2.758 -1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.370 1.382 -3.017 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.049 2.654 -1.814 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.670 3.088 -3.425 1.00 0.00 H new ATOM 370 N GLY A 26 9.187 2.627 1.091 1.00 0.00 N ATOM 371 CA GLY A 26 9.858 1.576 1.832 1.00 0.00 C ATOM 372 C GLY A 26 9.104 1.177 3.085 1.00 0.00 C ATOM 373 O GLY A 26 8.849 -0.005 3.315 1.00 0.00 O ATOM 0 H GLY A 26 9.760 3.448 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.978 0.703 1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.859 1.910 2.105 1.00 0.00 H new ATOM 377 N HIS A 27 8.747 2.166 3.898 1.00 0.00 N ATOM 378 CA HIS A 27 8.017 1.912 5.136 1.00 0.00 C ATOM 379 C HIS A 27 6.816 1.007 4.882 1.00 0.00 C ATOM 380 O HIS A 27 6.596 0.033 5.604 1.00 0.00 O ATOM 381 CB HIS A 27 7.556 3.229 5.760 1.00 0.00 C ATOM 382 CG HIS A 27 7.457 3.182 7.253 1.00 0.00 C ATOM 383 ND1 HIS A 27 7.509 4.309 8.047 1.00 0.00 N ATOM 384 CD2 HIS A 27 7.306 2.135 8.098 1.00 0.00 C ATOM 385 CE1 HIS A 27 7.397 3.957 9.315 1.00 0.00 C ATOM 386 NE2 HIS A 27 7.272 2.643 9.374 1.00 0.00 N ATOM 0 H HIS A 27 8.951 3.150 3.723 1.00 0.00 H new ATOM 0 HA HIS A 27 8.690 1.407 5.829 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.250 4.019 5.475 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.583 3.496 5.348 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.227 1.094 7.821 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.406 4.629 10.160 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.167 2.095 10.228 1.00 0.00 H new ATOM 394 N LEU A 28 6.041 1.334 3.854 1.00 0.00 N ATOM 395 CA LEU A 28 4.861 0.551 3.506 1.00 0.00 C ATOM 396 C LEU A 28 5.255 -0.834 3.002 1.00 0.00 C ATOM 397 O LEU A 28 4.712 -1.845 3.445 1.00 0.00 O ATOM 398 CB LEU A 28 4.038 1.278 2.441 1.00 0.00 C ATOM 399 CG LEU A 28 2.851 0.505 1.866 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.843 0.183 2.959 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.191 1.296 0.746 1.00 0.00 C ATOM 0 H LEU A 28 6.209 2.136 3.247 1.00 0.00 H new ATOM 0 HA LEU A 28 4.257 0.432 4.405 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.666 2.208 2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.702 1.549 1.620 1.00 0.00 H new ATOM 0 HG LEU A 28 3.220 -0.434 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.005 -0.367 2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.321 -0.424 3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.479 1.110 3.403 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.348 0.730 0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.836 2.251 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.915 1.475 -0.049 1.00 0.00 H new ATOM 413 N ASN A 29 6.206 -0.871 2.073 1.00 0.00 N ATOM 414 CA ASN A 29 6.675 -2.132 1.510 1.00 0.00 C ATOM 415 C ASN A 29 6.913 -3.164 2.609 1.00 0.00 C ATOM 416 O ASN A 29 6.827 -4.368 2.371 1.00 0.00 O ATOM 417 CB ASN A 29 7.963 -1.912 0.714 1.00 0.00 C ATOM 418 CG ASN A 29 7.694 -1.586 -0.742 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.323 -0.527 -1.237 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.930 -2.279 -1.414 1.00 0.00 N flip ATOM 0 H ASN A 29 6.666 -0.043 1.695 1.00 0.00 H new ATOM 0 HA ASN A 29 5.903 -2.511 0.841 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.532 -1.100 1.166 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.582 -2.807 0.775 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.468 -3.084 -0.992 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.759 -2.048 -2.393 1.00 0.00 H new ATOM 427 N GLN A 30 7.211 -2.682 3.811 1.00 0.00 N ATOM 428 CA GLN A 30 7.462 -3.562 4.946 1.00 0.00 C ATOM 429 C GLN A 30 6.181 -3.807 5.738 1.00 0.00 C ATOM 430 O GLN A 30 5.957 -4.903 6.252 1.00 0.00 O ATOM 431 CB GLN A 30 8.532 -2.961 5.858 1.00 0.00 C ATOM 432 CG GLN A 30 9.951 -3.328 5.455 1.00 0.00 C ATOM 433 CD GLN A 30 10.250 -4.802 5.647 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.834 -5.408 6.635 1.00 0.00 O ATOM 435 NE2 GLN A 30 10.974 -5.387 4.700 1.00 0.00 N ATOM 0 H GLN A 30 7.285 -1.687 4.024 1.00 0.00 H new ATOM 0 HA GLN A 30 7.818 -4.517 4.561 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.432 -1.876 5.856 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.356 -3.295 6.880 1.00 0.00 H new ATOM 0 HG2 GLN A 30 10.108 -3.063 4.409 1.00 0.00 H new ATOM 0 HG3 GLN A 30 10.655 -2.739 6.042 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.298 -4.846 3.898 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.206 -6.377 4.774 1.00 0.00 H new ATOM 444 N HIS A 31 5.344 -2.779 5.832 1.00 0.00 N ATOM 445 CA HIS A 31 4.085 -2.883 6.561 1.00 0.00 C ATOM 446 C HIS A 31 3.115 -3.816 5.841 1.00 0.00 C ATOM 447 O HIS A 31 2.209 -4.380 6.454 1.00 0.00 O ATOM 448 CB HIS A 31 3.452 -1.502 6.729 1.00 0.00 C ATOM 449 CG HIS A 31 2.011 -1.548 7.135 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.556 -1.078 8.349 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.921 -2.010 6.480 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.249 -1.251 8.424 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.161 -1.815 7.302 1.00 0.00 N ATOM 0 H HIS A 31 5.515 -1.865 5.413 1.00 0.00 H new ATOM 0 HA HIS A 31 4.298 -3.299 7.546 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.014 -0.943 7.477 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.539 -0.955 5.790 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.138 -0.662 9.076 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.905 -2.450 5.494 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.378 -0.978 9.260 1.00 0.00 H new ATOM 461 N LYS A 32 3.312 -3.973 4.537 1.00 0.00 N ATOM 462 CA LYS A 32 2.456 -4.837 3.732 1.00 0.00 C ATOM 463 C LYS A 32 3.003 -6.261 3.694 1.00 0.00 C ATOM 464 O LYS A 32 2.681 -7.035 2.793 1.00 0.00 O ATOM 465 CB LYS A 32 2.335 -4.288 2.309 1.00 0.00 C ATOM 466 CG LYS A 32 3.582 -4.498 1.468 1.00 0.00 C ATOM 467 CD LYS A 32 3.573 -3.619 0.228 1.00 0.00 C ATOM 468 CE LYS A 32 2.610 -4.148 -0.823 1.00 0.00 C ATOM 469 NZ LYS A 32 3.052 -5.461 -1.370 1.00 0.00 N ATOM 0 H LYS A 32 4.057 -3.513 4.014 1.00 0.00 H new ATOM 0 HA LYS A 32 1.468 -4.858 4.192 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.489 -4.766 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.115 -3.222 2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.466 -4.277 2.065 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.651 -5.545 1.172 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.291 -2.603 0.503 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.578 -3.568 -0.191 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.617 -4.252 -0.386 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.526 -3.426 -1.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.578 -5.636 -2.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.082 -5.448 -1.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.805 -6.217 -0.700 1.00 0.00 H new ATOM 483 N ARG A 33 3.830 -6.599 4.678 1.00 0.00 N ATOM 484 CA ARG A 33 4.421 -7.930 4.756 1.00 0.00 C ATOM 485 C ARG A 33 3.533 -8.872 5.563 1.00 0.00 C ATOM 486 O ARG A 33 3.477 -10.072 5.293 1.00 0.00 O ATOM 487 CB ARG A 33 5.812 -7.857 5.387 1.00 0.00 C ATOM 488 CG ARG A 33 5.789 -7.792 6.906 1.00 0.00 C ATOM 489 CD ARG A 33 7.177 -7.996 7.493 1.00 0.00 C ATOM 490 NE ARG A 33 7.617 -9.384 7.386 1.00 0.00 N ATOM 491 CZ ARG A 33 8.493 -9.944 8.214 1.00 0.00 C ATOM 492 NH1 ARG A 33 9.018 -9.237 9.205 1.00 0.00 N ATOM 493 NH2 ARG A 33 8.844 -11.213 8.052 1.00 0.00 N ATOM 0 H ARG A 33 4.106 -5.970 5.432 1.00 0.00 H new ATOM 0 HA ARG A 33 4.510 -8.321 3.743 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.388 -8.729 5.078 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.331 -6.979 5.002 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.397 -6.826 7.224 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.113 -8.554 7.294 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.887 -7.350 6.977 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.175 -7.696 8.541 1.00 0.00 H new ATOM 0 HE ARG A 33 7.231 -9.955 6.634 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.750 -8.261 9.333 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.690 -9.669 9.839 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.442 -11.760 7.291 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.516 -11.641 8.688 1.00 0.00 H new ATOM 507 N VAL A 34 2.840 -8.321 6.554 1.00 0.00 N ATOM 508 CA VAL A 34 1.954 -9.111 7.400 1.00 0.00 C ATOM 509 C VAL A 34 0.538 -9.140 6.837 1.00 0.00 C ATOM 510 O VAL A 34 -0.226 -10.071 7.097 1.00 0.00 O ATOM 511 CB VAL A 34 1.912 -8.561 8.838 1.00 0.00 C ATOM 512 CG1 VAL A 34 3.309 -8.532 9.440 1.00 0.00 C ATOM 513 CG2 VAL A 34 1.285 -7.175 8.859 1.00 0.00 C ATOM 0 H VAL A 34 2.875 -7.330 6.791 1.00 0.00 H new ATOM 0 HA VAL A 34 2.355 -10.124 7.419 1.00 0.00 H new ATOM 0 HB VAL A 34 1.295 -9.224 9.444 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.259 -8.141 10.456 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.718 -9.542 9.460 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.952 -7.892 8.836 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.263 -6.801 9.883 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.874 -6.500 8.239 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.268 -7.230 8.471 1.00 0.00 H new ATOM 523 N HIS A 35 0.193 -8.115 6.064 1.00 0.00 N ATOM 524 CA HIS A 35 -1.132 -8.024 5.463 1.00 0.00 C ATOM 525 C HIS A 35 -1.258 -8.976 4.277 1.00 0.00 C ATOM 526 O HIS A 35 -1.706 -8.586 3.198 1.00 0.00 O ATOM 527 CB HIS A 35 -1.413 -6.590 5.012 1.00 0.00 C ATOM 528 CG HIS A 35 -1.918 -5.705 6.109 1.00 0.00 C ATOM 529 ND1 HIS A 35 -3.246 -5.642 6.474 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.264 -4.845 6.925 1.00 0.00 C ATOM 531 CE1 HIS A 35 -3.388 -4.780 7.465 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.200 -4.283 7.758 1.00 0.00 N ATOM 0 H HIS A 35 0.813 -7.336 5.839 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.866 -8.311 6.216 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.499 -6.161 4.602 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.146 -6.609 4.205 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.204 -4.639 6.921 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.317 -4.525 7.953 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.009 -3.594 8.485 1.00 0.00 H new ATOM 540 N THR A 36 -0.859 -10.227 4.484 1.00 0.00 N ATOM 541 CA THR A 36 -0.925 -11.235 3.433 1.00 0.00 C ATOM 542 C THR A 36 -1.595 -12.509 3.934 1.00 0.00 C ATOM 543 O THR A 36 -0.926 -13.439 4.381 1.00 0.00 O ATOM 544 CB THR A 36 0.478 -11.582 2.899 1.00 0.00 C ATOM 545 OG1 THR A 36 1.351 -11.902 3.988 1.00 0.00 O ATOM 546 CG2 THR A 36 1.056 -10.422 2.103 1.00 0.00 C ATOM 0 H THR A 36 -0.486 -10.567 5.371 1.00 0.00 H new ATOM 0 HA THR A 36 -1.519 -10.810 2.624 1.00 0.00 H new ATOM 0 HB THR A 36 0.389 -12.445 2.240 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.927 -12.575 4.561 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.047 -10.690 1.736 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.404 -10.200 1.258 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.132 -9.543 2.743 1.00 0.00 H new ATOM 554 N GLY A 37 -2.922 -12.544 3.855 1.00 0.00 N ATOM 555 CA GLY A 37 -3.661 -13.710 4.303 1.00 0.00 C ATOM 556 C GLY A 37 -5.061 -13.365 4.770 1.00 0.00 C ATOM 557 O GLY A 37 -5.538 -13.899 5.771 1.00 0.00 O ATOM 0 H GLY A 37 -3.498 -11.786 3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.721 -14.433 3.490 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.118 -14.190 5.117 1.00 0.00 H new ATOM 561 N GLU A 38 -5.721 -12.467 4.044 1.00 0.00 N ATOM 562 CA GLU A 38 -7.074 -12.050 4.392 1.00 0.00 C ATOM 563 C GLU A 38 -8.007 -13.254 4.487 1.00 0.00 C ATOM 564 O GLU A 38 -7.599 -14.390 4.246 1.00 0.00 O ATOM 565 CB GLU A 38 -7.608 -11.058 3.357 1.00 0.00 C ATOM 566 CG GLU A 38 -7.691 -11.630 1.952 1.00 0.00 C ATOM 567 CD GLU A 38 -8.509 -10.762 1.016 1.00 0.00 C ATOM 568 OE1 GLU A 38 -8.230 -9.547 0.937 1.00 0.00 O ATOM 569 OE2 GLU A 38 -9.428 -11.297 0.362 1.00 0.00 O ATOM 0 H GLU A 38 -5.341 -12.015 3.212 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.037 -11.563 5.366 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.599 -10.724 3.664 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.965 -10.178 3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.684 -11.743 1.550 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.131 -12.626 1.995 1.00 0.00 H new ATOM 576 N ARG A 39 -9.262 -12.996 4.841 1.00 0.00 N ATOM 577 CA ARG A 39 -10.253 -14.057 4.970 1.00 0.00 C ATOM 578 C ARG A 39 -10.160 -15.033 3.801 1.00 0.00 C ATOM 579 O ARG A 39 -9.967 -16.233 3.994 1.00 0.00 O ATOM 580 CB ARG A 39 -11.661 -13.464 5.042 1.00 0.00 C ATOM 581 CG ARG A 39 -11.936 -12.703 6.329 1.00 0.00 C ATOM 582 CD ARG A 39 -13.426 -12.626 6.624 1.00 0.00 C ATOM 583 NE ARG A 39 -13.692 -12.315 8.026 1.00 0.00 N ATOM 584 CZ ARG A 39 -13.497 -11.116 8.562 1.00 0.00 C ATOM 585 NH1 ARG A 39 -13.038 -10.119 7.817 1.00 0.00 N ATOM 586 NH2 ARG A 39 -13.762 -10.910 9.846 1.00 0.00 N ATOM 0 H ARG A 39 -9.616 -12.061 5.044 1.00 0.00 H new ATOM 0 HA ARG A 39 -10.048 -14.601 5.892 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.808 -12.794 4.195 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -12.390 -14.268 4.942 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.425 -13.192 7.158 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.527 -11.696 6.252 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -13.882 -11.864 5.991 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -13.896 -13.576 6.368 1.00 0.00 H new ATOM 0 HE ARG A 39 -14.047 -13.060 8.626 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.834 -10.272 6.829 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.889 -9.199 8.232 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -14.116 -11.673 10.423 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.612 -9.988 10.256 1.00 0.00 H new ATOM 600 N SER A 40 -10.300 -14.509 2.587 1.00 0.00 N ATOM 601 CA SER A 40 -10.236 -15.334 1.386 1.00 0.00 C ATOM 602 C SER A 40 -8.819 -15.363 0.822 1.00 0.00 C ATOM 603 O SER A 40 -8.434 -14.499 0.034 1.00 0.00 O ATOM 604 CB SER A 40 -11.208 -14.807 0.328 1.00 0.00 C ATOM 605 OG SER A 40 -12.553 -15.011 0.724 1.00 0.00 O ATOM 0 H SER A 40 -10.458 -13.517 2.409 1.00 0.00 H new ATOM 0 HA SER A 40 -10.521 -16.351 1.657 1.00 0.00 H new ATOM 0 HB2 SER A 40 -11.031 -13.744 0.165 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.025 -15.310 -0.621 1.00 0.00 H new ATOM 0 HG SER A 40 -13.154 -14.664 0.032 1.00 0.00 H new ATOM 611 N SER A 41 -8.046 -16.364 1.231 1.00 0.00 N ATOM 612 CA SER A 41 -6.670 -16.506 0.770 1.00 0.00 C ATOM 613 C SER A 41 -6.628 -17.018 -0.666 1.00 0.00 C ATOM 614 O SER A 41 -7.463 -17.824 -1.075 1.00 0.00 O ATOM 615 CB SER A 41 -5.899 -17.458 1.686 1.00 0.00 C ATOM 616 OG SER A 41 -4.500 -17.266 1.560 1.00 0.00 O ATOM 0 H SER A 41 -8.350 -17.089 1.881 1.00 0.00 H new ATOM 0 HA SER A 41 -6.199 -15.523 0.800 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.200 -17.295 2.721 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.151 -18.489 1.439 1.00 0.00 H new ATOM 0 HG SER A 41 -4.030 -17.885 2.157 1.00 0.00 H new ATOM 622 N GLY A 42 -5.649 -16.542 -1.429 1.00 0.00 N ATOM 623 CA GLY A 42 -5.515 -16.961 -2.812 1.00 0.00 C ATOM 624 C GLY A 42 -4.120 -17.460 -3.134 1.00 0.00 C ATOM 625 O GLY A 42 -3.276 -16.722 -3.642 1.00 0.00 O ATOM 0 H GLY A 42 -4.946 -15.873 -1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.237 -17.750 -3.021 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.759 -16.125 -3.467 1.00 0.00 H new ATOM 629 N PRO A 43 -3.863 -18.742 -2.835 1.00 0.00 N ATOM 630 CA PRO A 43 -2.561 -19.367 -3.087 1.00 0.00 C ATOM 631 C PRO A 43 -2.287 -19.557 -4.575 1.00 0.00 C ATOM 632 O PRO A 43 -1.154 -19.402 -5.032 1.00 0.00 O ATOM 633 CB PRO A 43 -2.678 -20.723 -2.387 1.00 0.00 C ATOM 634 CG PRO A 43 -4.139 -21.013 -2.363 1.00 0.00 C ATOM 635 CD PRO A 43 -4.822 -19.680 -2.229 1.00 0.00 C ATOM 0 HA PRO A 43 -1.737 -18.753 -2.723 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.130 -21.495 -2.927 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.265 -20.685 -1.379 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.451 -21.522 -3.275 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.394 -21.668 -1.530 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.780 -19.666 -2.748 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.021 -19.433 -1.186 1.00 0.00 H new ATOM 643 N SER A 44 -3.331 -19.892 -5.326 1.00 0.00 N ATOM 644 CA SER A 44 -3.201 -20.107 -6.763 1.00 0.00 C ATOM 645 C SER A 44 -2.336 -19.022 -7.398 1.00 0.00 C ATOM 646 O SER A 44 -2.749 -17.868 -7.507 1.00 0.00 O ATOM 647 CB SER A 44 -4.581 -20.126 -7.423 1.00 0.00 C ATOM 648 OG SER A 44 -5.270 -18.909 -7.200 1.00 0.00 O ATOM 0 H SER A 44 -4.276 -20.020 -4.964 1.00 0.00 H new ATOM 0 HA SER A 44 -2.717 -21.071 -6.920 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.473 -20.295 -8.494 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.166 -20.956 -7.027 1.00 0.00 H new ATOM 0 HG SER A 44 -4.638 -18.162 -7.247 1.00 0.00 H new ATOM 654 N SER A 45 -1.133 -19.403 -7.815 1.00 0.00 N ATOM 655 CA SER A 45 -0.207 -18.463 -8.436 1.00 0.00 C ATOM 656 C SER A 45 0.732 -19.182 -9.400 1.00 0.00 C ATOM 657 O SER A 45 0.887 -20.401 -9.340 1.00 0.00 O ATOM 658 CB SER A 45 0.605 -17.732 -7.366 1.00 0.00 C ATOM 659 OG SER A 45 -0.060 -16.557 -6.935 1.00 0.00 O ATOM 0 H SER A 45 -0.777 -20.355 -7.734 1.00 0.00 H new ATOM 0 HA SER A 45 -0.791 -17.735 -8.999 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.770 -18.393 -6.515 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.586 -17.473 -7.763 1.00 0.00 H new ATOM 0 HG SER A 45 -1.029 -16.683 -7.011 1.00 0.00 H new ATOM 665 N GLY A 46 1.357 -18.417 -10.290 1.00 0.00 N ATOM 666 CA GLY A 46 2.273 -18.997 -11.255 1.00 0.00 C ATOM 667 C GLY A 46 2.379 -18.172 -12.522 1.00 0.00 C ATOM 668 O GLY A 46 1.568 -17.269 -12.718 1.00 0.00 O ATOM 0 H GLY A 46 1.245 -17.406 -10.360 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.260 -19.091 -10.803 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.940 -20.004 -11.507 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -2.178 -2.373 7.120 1.00 0.00 ZN