USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 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 32 SER OG : rot -150:sc= 0.963 USER MOD Set 1.2: A 44 THR OG1 : rot 138:sc= 0.454 USER MOD Single : A 1 LYS N :NH3+ -110:sc= 0.0883 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 69:sc= -6.78! USER MOD Single : A 5 ASN : amide:sc= -6.96! K(o=-7!,f=-0.5) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -10! K(o=-10!,f=-1.3) USER MOD Single : A 21 ASN : amide:sc= -2.12! K(o=-2.1!,f=-0.15) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.477 X(o=-0.48,f=-0.77) USER MOD Single : A 26 ASN : amide:sc= -1.5 K(o=-1.5,f=0) USER MOD Single : A 27 ASN : amide:sc= -1.98! K(o=-2!,f=-1.2) USER MOD Single : A 29 HIS : no HE2:sc= 0.297 K(o=0.3,f=-2.7!) USER MOD Single : A 45 ASN : amide:sc= -4.86! C(o=-4.9!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.506 6.771 5.947 1.00 0.00 N ATOM 2 CA LYS A 1 11.668 5.921 5.076 1.00 0.00 C ATOM 3 C LYS A 1 12.013 6.125 3.612 1.00 0.00 C ATOM 4 O LYS A 1 12.749 7.042 3.249 1.00 0.00 O ATOM 5 CB LYS A 1 10.183 6.230 5.277 1.00 0.00 C ATOM 6 CG LYS A 1 9.548 5.508 6.451 1.00 0.00 C ATOM 7 CD LYS A 1 8.058 5.795 6.518 1.00 0.00 C ATOM 8 CE LYS A 1 7.362 4.942 7.565 1.00 0.00 C ATOM 9 NZ LYS A 1 7.823 5.250 8.944 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 13.174 6.174 6.476 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.035 7.450 5.364 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.899 7.288 6.615 1.00 0.00 H new ATOM 0 HA LYS A 1 11.868 4.886 5.353 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.063 7.304 5.418 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.643 5.966 4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.712 4.435 6.356 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.026 5.823 7.379 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.902 6.849 6.746 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.609 5.610 5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.285 5.100 7.501 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.543 3.889 7.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.320 4.643 9.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.846 5.075 9.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.627 6.248 9.161 1.00 0.00 H new ATOM 25 N THR A 2 11.475 5.248 2.787 1.00 0.00 N ATOM 26 CA THR A 2 11.529 5.387 1.349 1.00 0.00 C ATOM 27 C THR A 2 10.174 5.873 0.860 1.00 0.00 C ATOM 28 O THR A 2 9.280 6.102 1.676 1.00 0.00 O ATOM 29 CB THR A 2 11.909 4.076 0.646 1.00 0.00 C ATOM 30 OG1 THR A 2 10.905 3.098 0.878 1.00 0.00 O ATOM 31 CG2 THR A 2 13.255 3.567 1.139 1.00 0.00 C ATOM 0 H THR A 2 10.984 4.411 3.102 1.00 0.00 H new ATOM 0 HA THR A 2 12.308 6.108 1.103 1.00 0.00 H new ATOM 0 HB THR A 2 11.987 4.268 -0.424 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.086 3.352 0.404 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.502 2.637 0.626 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.024 4.311 0.932 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.205 3.387 2.213 1.00 0.00 H new ATOM 39 N CYS A 3 10.040 6.067 -0.437 1.00 0.00 N ATOM 40 CA CYS A 3 8.815 6.614 -1.022 1.00 0.00 C ATOM 41 C CYS A 3 7.589 5.875 -0.492 1.00 0.00 C ATOM 42 O CYS A 3 7.388 4.691 -0.765 1.00 0.00 O ATOM 43 CB CYS A 3 8.871 6.496 -2.545 1.00 0.00 C ATOM 44 SG CYS A 3 10.454 7.042 -3.260 1.00 0.00 S ATOM 0 H CYS A 3 10.768 5.854 -1.118 1.00 0.00 H new ATOM 0 HA CYS A 3 8.736 7.664 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.693 5.458 -2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.064 7.087 -2.977 1.00 0.00 H new ATOM 49 N GLU A 4 6.772 6.577 0.266 1.00 0.00 N ATOM 50 CA GLU A 4 5.629 5.971 0.917 1.00 0.00 C ATOM 51 C GLU A 4 4.384 6.784 0.642 1.00 0.00 C ATOM 52 O GLU A 4 4.432 8.014 0.606 1.00 0.00 O ATOM 53 CB GLU A 4 5.868 5.887 2.427 1.00 0.00 C ATOM 54 CG GLU A 4 4.656 5.422 3.224 1.00 0.00 C ATOM 55 CD GLU A 4 4.825 5.673 4.707 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.753 6.847 5.127 1.00 0.00 O ATOM 57 OE2 GLU A 4 5.029 4.702 5.459 1.00 0.00 O1- ATOM 0 H GLU A 4 6.880 7.575 0.447 1.00 0.00 H new ATOM 0 HA GLU A 4 5.493 4.965 0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.697 5.205 2.615 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.174 6.868 2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.766 5.941 2.867 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.495 4.358 3.052 1.00 0.00 H new ATOM 64 N ASN A 5 3.275 6.104 0.434 1.00 0.00 N ATOM 65 CA ASN A 5 2.011 6.788 0.297 1.00 0.00 C ATOM 66 C ASN A 5 0.917 6.011 0.976 1.00 0.00 C ATOM 67 O ASN A 5 0.975 4.786 1.102 1.00 0.00 O ATOM 68 CB ASN A 5 1.614 6.975 -1.152 1.00 0.00 C ATOM 69 CG ASN A 5 0.715 8.173 -1.351 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.175 9.263 -1.685 1.00 0.00 O ATOM 71 ND2 ASN A 5 -0.574 7.995 -1.114 1.00 0.00 N ATOM 0 H ASN A 5 3.225 5.088 0.357 1.00 0.00 H new ATOM 0 HA ASN A 5 2.140 7.766 0.760 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.511 7.092 -1.760 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.104 6.079 -1.505 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.222 8.777 -1.207 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.920 7.076 -0.839 1.00 0.00 H new ATOM 78 N LEU A 6 -0.077 6.743 1.393 1.00 0.00 N ATOM 79 CA LEU A 6 -1.256 6.166 2.000 1.00 0.00 C ATOM 80 C LEU A 6 -2.293 5.956 0.917 1.00 0.00 C ATOM 81 O LEU A 6 -2.787 6.913 0.327 1.00 0.00 O ATOM 82 CB LEU A 6 -1.803 7.052 3.119 1.00 0.00 C ATOM 83 CG LEU A 6 -2.405 6.286 4.311 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.129 7.233 5.246 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.336 5.197 3.842 1.00 0.00 C ATOM 0 H LEU A 6 -0.098 7.760 1.324 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.997 5.211 2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.999 7.691 3.484 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.567 7.708 2.703 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.584 5.820 4.856 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.547 6.671 6.081 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.428 7.978 5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.934 7.733 4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.746 4.673 4.705 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.149 5.637 3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.787 4.493 3.217 1.00 0.00 H new ATOM 97 N SER A 7 -2.599 4.711 0.648 1.00 0.00 N ATOM 98 CA SER A 7 -3.473 4.364 -0.441 1.00 0.00 C ATOM 99 C SER A 7 -4.932 4.360 -0.003 1.00 0.00 C ATOM 100 O SER A 7 -5.256 3.960 1.119 1.00 0.00 O ATOM 101 CB SER A 7 -3.070 2.998 -0.977 1.00 0.00 C ATOM 102 OG SER A 7 -1.683 2.964 -1.266 1.00 0.00 O ATOM 0 H SER A 7 -2.249 3.912 1.177 1.00 0.00 H new ATOM 0 HA SER A 7 -3.376 5.113 -1.227 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.313 2.228 -0.245 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.640 2.772 -1.878 1.00 0.00 H new ATOM 0 HG SER A 7 -1.442 2.078 -1.608 1.00 0.00 H new ATOM 108 N GLY A 8 -5.796 4.834 -0.889 1.00 0.00 N ATOM 109 CA GLY A 8 -7.219 4.791 -0.648 1.00 0.00 C ATOM 110 C GLY A 8 -7.867 6.133 -0.864 1.00 0.00 C ATOM 111 O GLY A 8 -7.663 6.758 -1.904 1.00 0.00 O ATOM 0 H GLY A 8 -5.530 5.252 -1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.677 4.056 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.404 4.459 0.374 1.00 0.00 H new ATOM 115 N THR A 9 -8.645 6.579 0.111 1.00 0.00 N ATOM 116 CA THR A 9 -9.293 7.880 0.036 1.00 0.00 C ATOM 117 C THR A 9 -8.254 9.000 0.023 1.00 0.00 C ATOM 118 O THR A 9 -8.509 10.093 -0.484 1.00 0.00 O ATOM 119 CB THR A 9 -10.270 8.099 1.215 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.958 9.348 1.066 1.00 0.00 O ATOM 121 CG2 THR A 9 -9.535 8.084 2.546 1.00 0.00 C ATOM 0 H THR A 9 -8.843 6.058 0.965 1.00 0.00 H new ATOM 0 HA THR A 9 -9.863 7.902 -0.893 1.00 0.00 H new ATOM 0 HB THR A 9 -10.991 7.282 1.205 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.574 9.474 1.818 1.00 0.00 H new ATOM 0 HG21 THR A 9 -10.247 8.240 3.357 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.041 7.122 2.678 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.790 8.879 2.559 1.00 0.00 H new ATOM 129 N PHE A 10 -7.077 8.718 0.567 1.00 0.00 N ATOM 130 CA PHE A 10 -6.023 9.691 0.621 1.00 0.00 C ATOM 131 C PHE A 10 -5.202 9.559 -0.625 1.00 0.00 C ATOM 132 O PHE A 10 -4.902 8.438 -1.034 1.00 0.00 O ATOM 133 CB PHE A 10 -5.111 9.463 1.828 1.00 0.00 C ATOM 134 CG PHE A 10 -5.807 9.503 3.149 1.00 0.00 C ATOM 135 CD1 PHE A 10 -6.176 10.708 3.714 1.00 0.00 C ATOM 136 CD2 PHE A 10 -6.077 8.332 3.826 1.00 0.00 C ATOM 137 CE1 PHE A 10 -6.812 10.747 4.939 1.00 0.00 C ATOM 138 CE2 PHE A 10 -6.712 8.359 5.053 1.00 0.00 C ATOM 139 CZ PHE A 10 -7.080 9.569 5.611 1.00 0.00 C ATOM 0 H PHE A 10 -6.839 7.814 0.976 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.467 10.683 0.708 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.621 8.495 1.719 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.327 10.220 1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.965 11.630 3.192 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.789 7.385 3.393 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.099 11.694 5.371 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.920 7.437 5.575 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.576 9.594 6.570 1.00 0.00 H new ATOM 149 N LYS A 11 -4.852 10.674 -1.234 1.00 0.00 N ATOM 150 CA LYS A 11 -3.837 10.658 -2.260 1.00 0.00 C ATOM 151 C LYS A 11 -4.237 9.758 -3.430 1.00 0.00 C ATOM 152 O LYS A 11 -5.169 10.061 -4.180 1.00 0.00 O ATOM 153 CB LYS A 11 -2.530 10.178 -1.624 1.00 0.00 C ATOM 154 CG LYS A 11 -1.837 11.192 -0.708 1.00 0.00 C ATOM 155 CD LYS A 11 -2.550 11.348 0.630 1.00 0.00 C ATOM 156 CE LYS A 11 -1.995 12.513 1.439 1.00 0.00 C ATOM 157 NZ LYS A 11 -0.670 12.208 2.042 1.00 0.00 N1+ ATOM 0 H LYS A 11 -5.252 11.591 -1.037 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.712 11.661 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.735 9.275 -1.049 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.839 9.900 -2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.808 10.877 -0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.793 12.159 -1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.615 11.501 0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.449 10.427 1.204 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.905 13.388 0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.700 12.770 2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.336 13.032 2.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.758 11.390 2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.012 11.988 1.288 1.00 0.00 H new ATOM 171 N GLY A 12 -3.535 8.651 -3.556 1.00 0.00 N ATOM 172 CA GLY A 12 -3.829 7.677 -4.587 1.00 0.00 C ATOM 173 C GLY A 12 -4.427 6.401 -4.024 1.00 0.00 C ATOM 174 O GLY A 12 -4.042 5.959 -2.942 1.00 0.00 O ATOM 0 H GLY A 12 -2.751 8.402 -2.953 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.521 8.112 -5.307 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.914 7.438 -5.129 1.00 0.00 H new ATOM 178 N PRO A 13 -5.368 5.784 -4.747 1.00 0.00 N ATOM 179 CA PRO A 13 -6.059 4.570 -4.298 1.00 0.00 C ATOM 180 C PRO A 13 -5.249 3.293 -4.545 1.00 0.00 C ATOM 181 O PRO A 13 -4.091 3.351 -4.964 1.00 0.00 O ATOM 182 CB PRO A 13 -7.307 4.583 -5.167 1.00 0.00 C ATOM 183 CG PRO A 13 -6.848 5.174 -6.452 1.00 0.00 C ATOM 184 CD PRO A 13 -5.842 6.226 -6.075 1.00 0.00 C ATOM 0 HA PRO A 13 -6.244 4.567 -3.224 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.704 3.578 -5.310 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.101 5.178 -4.716 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.401 4.416 -7.095 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.682 5.608 -7.004 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.026 6.279 -6.796 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.294 7.217 -6.031 1.00 0.00 H new ATOM 192 N CYS A 14 -5.868 2.141 -4.284 1.00 0.00 N ATOM 193 CA CYS A 14 -5.206 0.853 -4.481 1.00 0.00 C ATOM 194 C CYS A 14 -6.235 -0.272 -4.680 1.00 0.00 C ATOM 195 O CYS A 14 -6.787 -0.414 -5.769 1.00 0.00 O ATOM 196 CB CYS A 14 -4.257 0.554 -3.310 1.00 0.00 C ATOM 197 SG CYS A 14 -3.349 -1.029 -3.424 1.00 0.00 S ATOM 0 H CYS A 14 -6.825 2.074 -3.936 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.608 0.906 -5.391 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.532 1.365 -3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.835 0.557 -2.386 1.00 0.00 H new ATOM 202 N ILE A 15 -6.525 -1.045 -3.630 1.00 0.00 N ATOM 203 CA ILE A 15 -7.443 -2.184 -3.745 1.00 0.00 C ATOM 204 C ILE A 15 -8.358 -2.303 -2.519 1.00 0.00 C ATOM 205 O ILE A 15 -7.907 -2.206 -1.379 1.00 0.00 O ATOM 206 CB ILE A 15 -6.677 -3.505 -3.916 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.628 -3.642 -2.809 1.00 0.00 C ATOM 208 CG2 ILE A 15 -6.038 -3.589 -5.296 1.00 0.00 C ATOM 209 CD1 ILE A 15 -4.709 -4.820 -2.991 1.00 0.00 C ATOM 0 H ILE A 15 -6.141 -0.905 -2.696 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.052 -1.998 -4.629 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.380 -4.334 -3.833 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.032 -2.730 -2.770 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.135 -3.733 -1.849 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.502 -4.533 -5.392 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.813 -3.533 -6.060 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.341 -2.761 -5.425 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.993 -4.853 -2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.294 -5.740 -3.000 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.174 -4.721 -3.935 1.00 0.00 H new ATOM 221 N PRO A 16 -9.651 -2.559 -2.731 1.00 0.00 N ATOM 222 CA PRO A 16 -10.655 -2.492 -1.672 1.00 0.00 C ATOM 223 C PRO A 16 -10.806 -3.782 -0.860 1.00 0.00 C ATOM 224 O PRO A 16 -11.762 -3.928 -0.103 1.00 0.00 O ATOM 225 CB PRO A 16 -11.932 -2.196 -2.455 1.00 0.00 C ATOM 226 CG PRO A 16 -11.734 -2.851 -3.785 1.00 0.00 C ATOM 227 CD PRO A 16 -10.245 -2.947 -4.021 1.00 0.00 C ATOM 0 HA PRO A 16 -10.391 -1.751 -0.917 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.809 -2.596 -1.945 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.088 -1.123 -2.563 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.190 -3.841 -3.797 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.212 -2.270 -4.574 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.951 -3.957 -4.307 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.925 -2.282 -4.823 1.00 0.00 H new ATOM 235 N ASP A 17 -9.857 -4.700 -0.988 1.00 0.00 N ATOM 236 CA ASP A 17 -9.959 -5.991 -0.305 1.00 0.00 C ATOM 237 C ASP A 17 -9.503 -5.903 1.157 1.00 0.00 C ATOM 238 O ASP A 17 -9.895 -6.720 1.983 1.00 0.00 O ATOM 239 CB ASP A 17 -9.136 -7.047 -1.052 1.00 0.00 C ATOM 240 CG ASP A 17 -9.216 -8.421 -0.414 1.00 0.00 C ATOM 241 OD1 ASP A 17 -10.135 -9.194 -0.762 1.00 0.00 O ATOM 242 OD2 ASP A 17 -8.355 -8.741 0.428 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.015 -4.581 -1.551 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.009 -6.282 -0.304 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.486 -7.110 -2.082 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.094 -6.729 -1.088 1.00 0.00 H new ATOM 247 N GLY A 18 -8.699 -4.895 1.480 1.00 0.00 N ATOM 248 CA GLY A 18 -8.226 -4.734 2.853 1.00 0.00 C ATOM 249 C GLY A 18 -6.885 -5.388 3.086 1.00 0.00 C ATOM 250 O GLY A 18 -6.250 -5.200 4.118 1.00 0.00 O ATOM 0 H GLY A 18 -8.365 -4.188 0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.153 -3.672 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.958 -5.161 3.538 1.00 0.00 H new ATOM 254 N ASN A 19 -6.455 -6.108 2.086 1.00 0.00 N ATOM 255 CA ASN A 19 -5.210 -6.859 2.094 1.00 0.00 C ATOM 256 C ASN A 19 -4.002 -5.982 1.790 1.00 0.00 C ATOM 257 O ASN A 19 -3.126 -6.379 1.023 1.00 0.00 O ATOM 258 CB ASN A 19 -5.315 -7.960 1.041 1.00 0.00 C ATOM 259 CG ASN A 19 -5.489 -7.438 -0.386 1.00 0.00 C ATOM 260 OD1 ASN A 19 -5.107 -8.105 -1.345 1.00 0.00 O ATOM 261 ND2 ASN A 19 -6.038 -6.233 -0.536 1.00 0.00 N ATOM 0 H ASN A 19 -6.971 -6.197 1.211 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.063 -7.273 3.092 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.418 -8.578 1.085 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.158 -8.605 1.287 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.152 -5.837 -1.469 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.344 -5.707 0.282 1.00 0.00 H new ATOM 268 N CYS A 20 -3.952 -4.801 2.387 1.00 0.00 N ATOM 269 CA CYS A 20 -2.889 -3.867 2.110 1.00 0.00 C ATOM 270 C CYS A 20 -1.522 -4.489 2.306 1.00 0.00 C ATOM 271 O CYS A 20 -0.658 -4.379 1.427 1.00 0.00 O ATOM 272 CB CYS A 20 -3.032 -2.579 2.934 1.00 0.00 C ATOM 273 SG CYS A 20 -2.977 -2.731 4.745 1.00 0.00 S ATOM 0 H CYS A 20 -4.639 -4.473 3.066 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.978 -3.598 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.240 -1.895 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.978 -2.110 2.664 1.00 0.00 H new ATOM 278 N ASN A 21 -1.346 -5.180 3.421 1.00 0.00 N ATOM 279 CA ASN A 21 -0.051 -5.741 3.757 1.00 0.00 C ATOM 280 C ASN A 21 0.340 -6.846 2.802 1.00 0.00 C ATOM 281 O ASN A 21 1.344 -6.734 2.095 1.00 0.00 O ATOM 282 CB ASN A 21 -0.010 -6.229 5.202 1.00 0.00 C ATOM 283 CG ASN A 21 0.097 -5.092 6.187 1.00 0.00 C ATOM 284 OD1 ASN A 21 -0.384 -5.185 7.319 1.00 0.00 O ATOM 285 ND2 ASN A 21 0.732 -4.010 5.776 1.00 0.00 N ATOM 0 H ASN A 21 -2.081 -5.364 4.104 1.00 0.00 H new ATOM 0 HA ASN A 21 0.681 -4.940 3.656 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.910 -6.807 5.414 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.838 -6.901 5.332 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.839 -3.212 6.403 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.116 -3.972 4.832 1.00 0.00 H new ATOM 292 N LYS A 22 -0.462 -7.889 2.739 1.00 0.00 N ATOM 293 CA LYS A 22 -0.113 -9.033 1.922 1.00 0.00 C ATOM 294 C LYS A 22 -0.073 -8.685 0.435 1.00 0.00 C ATOM 295 O LYS A 22 0.628 -9.339 -0.327 1.00 0.00 O ATOM 296 CB LYS A 22 -1.041 -10.224 2.190 1.00 0.00 C ATOM 297 CG LYS A 22 -2.511 -9.868 2.346 1.00 0.00 C ATOM 298 CD LYS A 22 -3.354 -11.124 2.516 1.00 0.00 C ATOM 299 CE LYS A 22 -4.825 -10.801 2.724 1.00 0.00 C ATOM 300 NZ LYS A 22 -5.656 -12.029 2.843 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.349 -7.969 3.237 1.00 0.00 H new ATOM 0 HA LYS A 22 0.895 -9.329 2.210 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.940 -10.936 1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.707 -10.730 3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.643 -9.216 3.210 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.850 -9.312 1.472 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.243 -11.757 1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.985 -11.696 3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.939 -10.198 3.625 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.185 -10.199 1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.651 -11.762 2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.568 -12.593 1.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.330 -12.591 3.655 1.00 0.00 H new ATOM 314 N HIS A 23 -0.783 -7.646 0.010 1.00 0.00 N ATOM 315 CA HIS A 23 -0.690 -7.236 -1.383 1.00 0.00 C ATOM 316 C HIS A 23 0.721 -6.764 -1.690 1.00 0.00 C ATOM 317 O HIS A 23 1.408 -7.349 -2.521 1.00 0.00 O ATOM 318 CB HIS A 23 -1.681 -6.137 -1.752 1.00 0.00 C ATOM 319 CG HIS A 23 -1.641 -5.803 -3.217 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.163 -4.610 -3.716 1.00 0.00 N ATOM 321 CD2 HIS A 23 -2.023 -6.529 -4.298 1.00 0.00 C ATOM 322 CE1 HIS A 23 -1.256 -4.616 -5.032 1.00 0.00 C ATOM 323 NE2 HIS A 23 -1.773 -5.767 -5.410 1.00 0.00 N ATOM 0 H HIS A 23 -1.410 -7.088 0.590 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.941 -8.111 -1.982 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.688 -6.453 -1.481 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.460 -5.242 -1.171 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -2.446 -7.523 -4.285 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.958 -3.812 -5.689 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.957 -6.046 -6.374 1.00 0.00 H new ATOM 332 N CYS A 24 1.168 -5.728 -1.002 1.00 0.00 N ATOM 333 CA CYS A 24 2.494 -5.196 -1.251 1.00 0.00 C ATOM 334 C CYS A 24 3.554 -6.237 -0.947 1.00 0.00 C ATOM 335 O CYS A 24 4.438 -6.479 -1.751 1.00 0.00 O ATOM 336 CB CYS A 24 2.775 -3.983 -0.376 1.00 0.00 C ATOM 337 SG CYS A 24 2.126 -2.380 -0.951 1.00 0.00 S ATOM 0 H CYS A 24 0.640 -5.244 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 24 2.528 -4.912 -2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.366 -4.178 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.855 -3.890 -0.262 1.00 0.00 H new ATOM 342 N ARG A 25 3.437 -6.868 0.209 1.00 0.00 N ATOM 343 CA ARG A 25 4.522 -7.664 0.765 1.00 0.00 C ATOM 344 C ARG A 25 4.617 -9.056 0.148 1.00 0.00 C ATOM 345 O ARG A 25 5.712 -9.572 -0.050 1.00 0.00 O ATOM 346 CB ARG A 25 4.349 -7.757 2.278 1.00 0.00 C ATOM 347 CG ARG A 25 4.256 -6.397 2.941 1.00 0.00 C ATOM 348 CD ARG A 25 5.545 -5.610 2.766 1.00 0.00 C ATOM 349 NE ARG A 25 6.241 -5.422 4.044 1.00 0.00 N ATOM 350 CZ ARG A 25 7.437 -5.939 4.346 1.00 0.00 C ATOM 351 NH1 ARG A 25 8.076 -6.722 3.488 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 7.988 -5.680 5.522 1.00 0.00 N ATOM 0 H ARG A 25 2.596 -6.845 0.785 1.00 0.00 H new ATOM 0 HA ARG A 25 5.459 -7.162 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.448 -8.328 2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.189 -8.307 2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.424 -5.837 2.513 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.044 -6.521 4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.199 -6.133 2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.322 -4.638 2.326 1.00 0.00 H new ATOM 0 HE ARG A 25 5.778 -4.855 4.755 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.656 -6.937 2.584 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.988 -7.109 3.732 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.500 -5.088 6.194 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.900 -6.073 5.755 1.00 0.00 H new ATOM 366 N ASN A 26 3.486 -9.658 -0.165 1.00 0.00 N ATOM 367 CA ASN A 26 3.484 -11.023 -0.694 1.00 0.00 C ATOM 368 C ASN A 26 3.656 -11.017 -2.200 1.00 0.00 C ATOM 369 O ASN A 26 4.261 -11.924 -2.769 1.00 0.00 O ATOM 370 CB ASN A 26 2.190 -11.765 -0.332 1.00 0.00 C ATOM 371 CG ASN A 26 2.152 -12.259 1.100 1.00 0.00 C ATOM 372 OD1 ASN A 26 1.460 -13.227 1.414 1.00 0.00 O ATOM 373 ND2 ASN A 26 2.901 -11.612 1.974 1.00 0.00 N ATOM 0 H ASN A 26 2.563 -9.236 -0.067 1.00 0.00 H new ATOM 0 HA ASN A 26 4.324 -11.546 -0.237 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.342 -11.102 -0.501 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.069 -12.615 -1.004 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.920 -11.910 2.949 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.461 -10.814 1.674 1.00 0.00 H new ATOM 380 N ASN A 27 3.118 -9.995 -2.849 1.00 0.00 N ATOM 381 CA ASN A 27 3.182 -9.915 -4.299 1.00 0.00 C ATOM 382 C ASN A 27 4.470 -9.252 -4.765 1.00 0.00 C ATOM 383 O ASN A 27 5.196 -9.810 -5.588 1.00 0.00 O ATOM 384 CB ASN A 27 1.980 -9.154 -4.862 1.00 0.00 C ATOM 385 CG ASN A 27 0.658 -9.834 -4.563 1.00 0.00 C ATOM 386 OD1 ASN A 27 0.192 -10.679 -5.323 1.00 0.00 O ATOM 387 ND2 ASN A 27 0.042 -9.463 -3.454 1.00 0.00 N ATOM 0 H ASN A 27 2.637 -9.217 -2.399 1.00 0.00 H new ATOM 0 HA ASN A 27 3.162 -10.938 -4.676 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.967 -8.147 -4.446 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.094 -9.052 -5.941 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.853 -9.882 -3.203 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.462 -8.758 -2.849 1.00 0.00 H new ATOM 394 N GLU A 28 4.765 -8.071 -4.231 1.00 0.00 N ATOM 395 CA GLU A 28 5.888 -7.288 -4.732 1.00 0.00 C ATOM 396 C GLU A 28 7.027 -7.192 -3.712 1.00 0.00 C ATOM 397 O GLU A 28 8.171 -6.919 -4.077 1.00 0.00 O ATOM 398 CB GLU A 28 5.396 -5.889 -5.117 1.00 0.00 C ATOM 399 CG GLU A 28 6.383 -5.097 -5.954 1.00 0.00 C ATOM 400 CD GLU A 28 6.775 -5.817 -7.225 1.00 0.00 C ATOM 401 OE1 GLU A 28 5.929 -5.926 -8.135 1.00 0.00 O ATOM 402 OE2 GLU A 28 7.932 -6.275 -7.322 1.00 0.00 O1- ATOM 0 H GLU A 28 4.250 -7.640 -3.463 1.00 0.00 H new ATOM 0 HA GLU A 28 6.290 -7.795 -5.609 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.461 -5.983 -5.669 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.175 -5.330 -4.208 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.946 -4.131 -6.208 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.277 -4.897 -5.363 1.00 0.00 H new ATOM 409 N HIS A 29 6.701 -7.422 -2.435 1.00 0.00 N ATOM 410 CA HIS A 29 7.680 -7.426 -1.357 1.00 0.00 C ATOM 411 C HIS A 29 8.192 -6.005 -1.119 1.00 0.00 C ATOM 412 O HIS A 29 9.390 -5.746 -1.191 1.00 0.00 O ATOM 413 CB HIS A 29 8.846 -8.384 -1.671 1.00 0.00 C ATOM 414 CG HIS A 29 9.729 -8.693 -0.496 1.00 0.00 C ATOM 415 ND1 HIS A 29 10.598 -7.781 0.062 1.00 0.00 N ATOM 416 CD2 HIS A 29 9.867 -9.827 0.229 1.00 0.00 C ATOM 417 CE1 HIS A 29 11.231 -8.337 1.074 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.806 -9.579 1.199 1.00 0.00 N ATOM 0 H HIS A 29 5.747 -7.610 -2.126 1.00 0.00 H new ATOM 0 HA HIS A 29 7.197 -7.784 -0.448 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.439 -9.318 -2.059 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.455 -7.948 -2.463 1.00 0.00 H new ATOM 0 HD1 HIS A 29 10.731 -6.822 -0.260 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.337 -10.755 0.073 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.972 -7.857 1.696 1.00 0.00 H new ATOM 427 N LEU A 30 7.277 -5.075 -0.862 1.00 0.00 N ATOM 428 CA LEU A 30 7.683 -3.703 -0.582 1.00 0.00 C ATOM 429 C LEU A 30 8.092 -3.561 0.877 1.00 0.00 C ATOM 430 O LEU A 30 8.185 -4.554 1.589 1.00 0.00 O ATOM 431 CB LEU A 30 6.590 -2.688 -0.921 1.00 0.00 C ATOM 432 CG LEU A 30 5.973 -2.802 -2.320 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.192 -1.542 -2.661 1.00 0.00 C ATOM 434 CD2 LEU A 30 7.042 -3.055 -3.368 1.00 0.00 C ATOM 0 H LEU A 30 6.271 -5.241 -0.842 1.00 0.00 H new ATOM 0 HA LEU A 30 8.537 -3.486 -1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.792 -2.785 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.006 -1.686 -0.810 1.00 0.00 H new ATOM 0 HG LEU A 30 5.289 -3.651 -2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.761 -1.640 -3.657 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.394 -1.400 -1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.861 -0.682 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.577 -3.132 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.755 -2.230 -3.367 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.563 -3.985 -3.139 1.00 0.00 H new ATOM 446 N LEU A 31 8.320 -2.340 1.327 1.00 0.00 N ATOM 447 CA LEU A 31 8.929 -2.134 2.639 1.00 0.00 C ATOM 448 C LEU A 31 7.899 -2.049 3.761 1.00 0.00 C ATOM 449 O LEU A 31 8.010 -2.757 4.762 1.00 0.00 O ATOM 450 CB LEU A 31 9.794 -0.880 2.607 1.00 0.00 C ATOM 451 CG LEU A 31 10.681 -0.777 1.372 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.636 0.392 1.492 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.444 -2.069 1.143 1.00 0.00 C ATOM 0 H LEU A 31 8.099 -1.485 0.817 1.00 0.00 H new ATOM 0 HA LEU A 31 9.548 -3.005 2.856 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.148 -0.003 2.653 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.423 -0.861 3.497 1.00 0.00 H new ATOM 0 HG LEU A 31 10.037 -0.606 0.509 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.259 0.446 0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.068 1.317 1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.269 0.256 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.070 -1.970 0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.072 -2.279 2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.739 -2.888 1.000 1.00 0.00 H new ATOM 465 N SER A 32 6.892 -1.200 3.601 1.00 0.00 N ATOM 466 CA SER A 32 5.850 -1.103 4.629 1.00 0.00 C ATOM 467 C SER A 32 4.622 -1.904 4.240 1.00 0.00 C ATOM 468 O SER A 32 3.886 -2.424 5.076 1.00 0.00 O ATOM 469 CB SER A 32 5.432 0.345 4.811 1.00 0.00 C ATOM 470 OG SER A 32 6.323 1.053 5.653 1.00 0.00 O ATOM 0 H SER A 32 6.770 -0.584 2.797 1.00 0.00 H new ATOM 0 HA SER A 32 6.264 -1.501 5.555 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.387 0.834 3.838 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.428 0.382 5.233 1.00 0.00 H new ATOM 0 HG SER A 32 5.835 1.760 6.125 1.00 0.00 H new ATOM 476 N GLY A 33 4.455 -2.003 2.945 1.00 0.00 N ATOM 477 CA GLY A 33 3.494 -2.903 2.347 1.00 0.00 C ATOM 478 C GLY A 33 2.065 -2.667 2.750 1.00 0.00 C ATOM 479 O GLY A 33 1.346 -3.611 2.952 1.00 0.00 O ATOM 0 H GLY A 33 4.987 -1.457 2.267 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.568 -2.821 1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.765 -3.926 2.609 1.00 0.00 H new ATOM 483 N ARG A 34 1.650 -1.430 2.884 1.00 0.00 N ATOM 484 CA ARG A 34 0.266 -1.139 3.200 1.00 0.00 C ATOM 485 C ARG A 34 -0.518 -0.624 1.962 1.00 0.00 C ATOM 486 O ARG A 34 -0.803 0.553 1.867 1.00 0.00 O ATOM 487 CB ARG A 34 0.294 -0.105 4.328 1.00 0.00 C ATOM 488 CG ARG A 34 -0.088 -0.622 5.698 1.00 0.00 C ATOM 489 CD ARG A 34 -0.051 0.493 6.741 1.00 0.00 C ATOM 490 NE ARG A 34 -0.461 0.012 8.058 1.00 0.00 N ATOM 491 CZ ARG A 34 -0.775 0.799 9.085 1.00 0.00 C ATOM 492 NH1 ARG A 34 -0.744 2.122 8.958 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -1.115 0.258 10.249 1.00 0.00 N ATOM 0 H ARG A 34 2.246 -0.609 2.780 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.259 -2.042 3.511 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.297 0.317 4.385 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.380 0.711 4.066 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.088 -1.055 5.660 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.594 -1.420 5.991 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.957 0.903 6.801 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.707 1.305 6.429 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.510 -0.997 8.201 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.478 2.543 8.068 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.986 2.716 9.751 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.135 -0.756 10.354 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.356 0.857 11.039 1.00 0.00 H new ATOM 507 N CYS A 35 -0.810 -1.484 0.975 1.00 0.00 N ATOM 508 CA CYS A 35 -1.632 -1.058 -0.189 1.00 0.00 C ATOM 509 C CYS A 35 -3.113 -1.498 -0.138 1.00 0.00 C ATOM 510 O CYS A 35 -3.412 -2.675 -0.319 1.00 0.00 O ATOM 511 CB CYS A 35 -1.003 -1.535 -1.501 1.00 0.00 C ATOM 512 SG CYS A 35 -1.434 -0.524 -2.964 1.00 0.00 S ATOM 0 H CYS A 35 -0.503 -2.456 0.949 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.639 0.031 -0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.081 -1.542 -1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.311 -2.564 -1.683 1.00 0.00 H new ATOM 517 N ARG A 36 -4.043 -0.552 0.057 1.00 0.00 N ATOM 518 CA ARG A 36 -5.478 -0.828 -0.137 1.00 0.00 C ATOM 519 C ARG A 36 -6.245 0.450 -0.474 1.00 0.00 C ATOM 520 O ARG A 36 -5.675 1.529 -0.494 1.00 0.00 O ATOM 521 CB ARG A 36 -6.125 -1.560 1.051 1.00 0.00 C ATOM 522 CG ARG A 36 -5.957 -0.912 2.410 1.00 0.00 C ATOM 523 CD ARG A 36 -6.328 -1.906 3.507 1.00 0.00 C ATOM 524 NE ARG A 36 -6.246 -1.329 4.850 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.480 -2.007 5.982 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.701 -3.315 5.961 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -6.467 -1.374 7.146 1.00 0.00 N ATOM 0 H ARG A 36 -3.832 0.403 0.346 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.541 -1.508 -0.986 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.191 -1.662 0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.711 -2.567 1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.927 -0.581 2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.588 -0.026 2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.341 -2.269 3.334 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.666 -2.770 3.447 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.994 -0.344 4.929 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.694 -3.819 5.074 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.878 -3.816 6.832 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.279 -0.372 7.180 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.645 -1.889 8.008 1.00 0.00 H new ATOM 541 N ASP A 37 -7.534 0.301 -0.763 1.00 0.00 N ATOM 542 CA ASP A 37 -8.350 1.393 -1.304 1.00 0.00 C ATOM 543 C ASP A 37 -9.523 1.720 -0.391 1.00 0.00 C ATOM 544 O ASP A 37 -9.585 2.802 0.186 1.00 0.00 O ATOM 545 CB ASP A 37 -8.882 1.017 -2.691 1.00 0.00 C ATOM 546 CG ASP A 37 -9.864 2.029 -3.249 1.00 0.00 C ATOM 547 OD1 ASP A 37 -11.075 1.907 -2.976 1.00 0.00 O ATOM 548 OD2 ASP A 37 -9.435 2.940 -3.978 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.044 -0.573 -0.631 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.712 2.274 -1.376 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.043 0.916 -3.380 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.367 0.042 -2.635 1.00 0.00 H new ATOM 553 N ASP A 38 -10.462 0.779 -0.291 1.00 0.00 N ATOM 554 CA ASP A 38 -11.623 0.927 0.590 1.00 0.00 C ATOM 555 C ASP A 38 -11.162 1.212 2.009 1.00 0.00 C ATOM 556 O ASP A 38 -11.797 1.957 2.756 1.00 0.00 O ATOM 557 CB ASP A 38 -12.478 -0.344 0.552 1.00 0.00 C ATOM 558 CG ASP A 38 -13.703 -0.258 1.441 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.658 -0.775 2.573 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.720 0.324 1.012 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.442 -0.098 -0.811 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.229 1.764 0.243 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.793 -0.534 -0.474 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.870 -1.194 0.861 1.00 0.00 H new ATOM 565 N PHE A 39 -10.035 0.620 2.360 1.00 0.00 N ATOM 566 CA PHE A 39 -9.394 0.880 3.627 1.00 0.00 C ATOM 567 C PHE A 39 -8.084 1.602 3.335 1.00 0.00 C ATOM 568 O PHE A 39 -7.627 1.590 2.196 1.00 0.00 O ATOM 569 CB PHE A 39 -9.135 -0.423 4.367 1.00 0.00 C ATOM 570 CG PHE A 39 -10.266 -1.412 4.306 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.332 -2.358 3.287 1.00 0.00 C ATOM 572 CD2 PHE A 39 -11.261 -1.399 5.268 1.00 0.00 C ATOM 573 CE1 PHE A 39 -11.370 -3.267 3.239 1.00 0.00 C ATOM 574 CE2 PHE A 39 -12.300 -2.307 5.220 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.354 -3.242 4.206 1.00 0.00 C ATOM 0 H PHE A 39 -9.542 -0.053 1.773 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.033 1.494 4.262 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.240 -0.888 3.954 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -8.924 -0.196 5.412 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -9.565 -2.381 2.527 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.224 -0.671 6.065 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.412 -3.998 2.445 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.071 -2.286 5.976 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.166 -3.953 4.170 1.00 0.00 H new ATOM 585 N ARG A 40 -7.467 2.216 4.329 1.00 0.00 N ATOM 586 CA ARG A 40 -6.322 3.070 4.053 1.00 0.00 C ATOM 587 C ARG A 40 -5.057 2.517 4.704 1.00 0.00 C ATOM 588 O ARG A 40 -4.995 2.315 5.916 1.00 0.00 O ATOM 589 CB ARG A 40 -6.586 4.496 4.554 1.00 0.00 C ATOM 590 CG ARG A 40 -7.812 5.166 3.943 1.00 0.00 C ATOM 591 CD ARG A 40 -9.107 4.728 4.615 1.00 0.00 C ATOM 592 NE ARG A 40 -9.121 5.038 6.046 1.00 0.00 N ATOM 593 CZ ARG A 40 -10.140 5.632 6.670 1.00 0.00 C ATOM 594 NH1 ARG A 40 -11.229 5.976 5.994 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -10.077 5.870 7.975 1.00 0.00 N ATOM 0 H ARG A 40 -7.730 2.144 5.312 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.173 3.093 2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.704 4.471 5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.710 5.109 4.343 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.711 6.248 4.026 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.860 4.931 2.880 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.950 5.220 4.130 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.241 3.655 4.476 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.302 4.785 6.599 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -11.289 5.787 4.994 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.006 6.430 6.475 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.248 5.599 8.503 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.858 6.324 8.449 1.00 0.00 H new ATOM 609 N CYS A 41 -4.059 2.256 3.873 1.00 0.00 N ATOM 610 CA CYS A 41 -2.772 1.743 4.324 1.00 0.00 C ATOM 611 C CYS A 41 -1.575 2.523 3.681 1.00 0.00 C ATOM 612 O CYS A 41 -1.677 2.955 2.538 1.00 0.00 O ATOM 613 CB CYS A 41 -2.760 0.239 4.014 1.00 0.00 C ATOM 614 SG CYS A 41 -3.393 -0.829 5.358 1.00 0.00 S ATOM 0 H CYS A 41 -4.118 2.394 2.864 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.642 1.894 5.396 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.356 0.063 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.738 -0.061 3.782 1.00 0.00 H new ATOM 619 N TRP A 42 -0.455 2.707 4.420 1.00 0.00 N ATOM 620 CA TRP A 42 0.789 3.332 3.875 1.00 0.00 C ATOM 621 C TRP A 42 1.776 2.290 3.284 1.00 0.00 C ATOM 622 O TRP A 42 2.441 1.570 4.033 1.00 0.00 O ATOM 623 CB TRP A 42 1.564 4.059 4.991 1.00 0.00 C ATOM 624 CG TRP A 42 0.888 5.244 5.613 1.00 0.00 C ATOM 625 CD1 TRP A 42 0.131 5.255 6.749 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.947 6.601 5.158 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.295 6.534 7.018 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.191 7.377 6.053 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.560 7.234 4.074 1.00 0.00 C ATOM 630 CZ2 TRP A 42 0.032 8.752 5.896 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.400 8.593 3.917 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.641 9.341 4.822 1.00 0.00 C ATOM 0 H TRP A 42 -0.381 2.433 5.400 1.00 0.00 H new ATOM 0 HA TRP A 42 0.451 4.013 3.094 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.783 3.339 5.779 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.521 4.387 4.584 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.099 4.387 7.348 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.878 6.811 7.808 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.150 6.666 3.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.551 9.332 6.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.869 9.089 3.080 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.533 10.405 4.670 1.00 0.00 H new ATOM 643 N CYS A 43 1.917 2.190 1.967 1.00 0.00 N ATOM 644 CA CYS A 43 2.921 1.263 1.430 1.00 0.00 C ATOM 645 C CYS A 43 4.184 2.019 1.029 1.00 0.00 C ATOM 646 O CYS A 43 4.145 2.960 0.233 1.00 0.00 O ATOM 647 CB CYS A 43 2.392 0.412 0.261 1.00 0.00 C ATOM 648 SG CYS A 43 3.424 -1.029 -0.143 1.00 0.00 S ATOM 0 H CYS A 43 1.379 2.710 1.274 1.00 0.00 H new ATOM 0 HA CYS A 43 3.164 0.563 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.387 0.068 0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.308 1.043 -0.624 1.00 0.00 H new ATOM 653 N THR A 44 5.295 1.603 1.620 1.00 0.00 N ATOM 654 CA THR A 44 6.589 2.233 1.401 1.00 0.00 C ATOM 655 C THR A 44 7.443 1.389 0.463 1.00 0.00 C ATOM 656 O THR A 44 7.478 0.162 0.596 1.00 0.00 O ATOM 657 CB THR A 44 7.341 2.392 2.737 1.00 0.00 C ATOM 658 OG1 THR A 44 6.465 2.928 3.732 1.00 0.00 O ATOM 659 CG2 THR A 44 8.556 3.290 2.588 1.00 0.00 C ATOM 0 H THR A 44 5.324 0.816 2.268 1.00 0.00 H new ATOM 0 HA THR A 44 6.412 3.212 0.956 1.00 0.00 H new ATOM 0 HB THR A 44 7.684 1.404 3.045 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.611 2.462 4.582 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.062 3.380 3.549 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.240 2.859 1.857 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.240 4.277 2.251 1.00 0.00 H new ATOM 667 N ASN A 45 8.114 2.054 -0.475 1.00 0.00 N ATOM 668 CA ASN A 45 9.005 1.400 -1.425 1.00 0.00 C ATOM 669 C ASN A 45 10.031 2.406 -1.951 1.00 0.00 C ATOM 670 O ASN A 45 9.888 3.612 -1.750 1.00 0.00 O ATOM 671 CB ASN A 45 8.190 0.792 -2.572 1.00 0.00 C ATOM 672 CG ASN A 45 9.050 0.114 -3.618 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.389 0.705 -4.641 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.437 -1.119 -3.352 1.00 0.00 N ATOM 0 H ASN A 45 8.053 3.065 -0.596 1.00 0.00 H new ATOM 0 HA ASN A 45 9.542 0.594 -0.925 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.485 0.067 -2.164 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.601 1.577 -3.047 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.040 -1.617 -4.007 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.133 -1.574 -2.491 1.00 0.00 H new ATOM 681 N ARG A 46 11.082 1.908 -2.579 1.00 0.00 N ATOM 682 CA ARG A 46 12.144 2.756 -3.106 1.00 0.00 C ATOM 683 C ARG A 46 11.788 3.221 -4.513 1.00 0.00 C ATOM 684 O ARG A 46 11.607 2.396 -5.405 1.00 0.00 O ATOM 685 CB ARG A 46 13.452 1.967 -3.153 1.00 0.00 C ATOM 686 CG ARG A 46 13.725 1.161 -1.895 1.00 0.00 C ATOM 687 CD ARG A 46 14.240 -0.223 -2.246 1.00 0.00 C ATOM 688 NE ARG A 46 14.535 -1.032 -1.066 1.00 0.00 N ATOM 689 CZ ARG A 46 14.611 -2.361 -1.080 1.00 0.00 C ATOM 690 NH1 ARG A 46 14.367 -3.031 -2.201 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.918 -3.021 0.027 1.00 0.00 N ATOM 0 H ARG A 46 11.226 0.911 -2.739 1.00 0.00 H new ATOM 0 HA ARG A 46 12.260 3.624 -2.457 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.428 1.292 -4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 46 14.278 2.659 -3.317 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.456 1.680 -1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.812 1.076 -1.306 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.499 -0.737 -2.858 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.142 -0.128 -2.851 1.00 0.00 H new ATOM 0 HE ARG A 46 14.692 -0.551 -0.180 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.121 -2.527 -3.053 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.426 -4.049 -2.210 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.097 -2.511 0.892 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.976 -4.039 0.014 1.00 0.00 H new ATOM 705 N CYS A 47 11.678 4.525 -4.715 1.00 0.00 N ATOM 706 CA CYS A 47 11.341 5.050 -6.030 1.00 0.00 C ATOM 707 C CYS A 47 12.453 5.956 -6.545 1.00 0.00 C ATOM 708 O CYS A 47 12.918 6.829 -5.782 1.00 0.00 O ATOM 709 CB CYS A 47 9.993 5.791 -6.008 1.00 0.00 C ATOM 710 SG CYS A 47 10.011 7.428 -5.200 1.00 0.00 S ATOM 711 OXT CYS A 47 12.857 5.797 -7.715 1.00 0.00 O ATOM 0 H CYS A 47 11.815 5.233 -3.994 1.00 0.00 H new ATOM 0 HA CYS A 47 11.241 4.207 -6.713 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.650 5.916 -7.035 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.261 5.163 -5.501 1.00 0.00 H new