USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 245 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 4 THR OG1 : rot -8:sc= 1.85 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 146:sc= 1.19 (180deg=0) USER MOD Set 2.1: A 6 CYS SG : rot 166:sc= -5.03! USER MOD Set 2.2: A 14 CYS SG : rot 99:sc= -2.83! USER MOD Set 2.3: A 16 CYS SG : rot 121:sc= -1.19! USER MOD Set 2.4: A 22 CYS SG : rot 121:sc= -2.21! USER MOD Set 2.5: A 26 ASN : amide:sc= 0.307 K(o=-18,f=-20) USER MOD Set 2.6: A 28 CYS SG : rot 131:sc= -0.567! USER MOD Set 2.7: A 39 CYS SG : rot 34:sc= -6.23! USER MOD Single : A 7 THR OG1 : rot 174:sc= -0.555 USER MOD Single : A 9 SER OG : rot -141:sc= 0.627 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.45 F(o=-2.6!,f=-1.5) USER MOD Single : A 12 ASN : amide:sc= -0.357 K(o=-0.36,f=-8.1!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.229 F(o=-3!,f=-0.23) USER MOD Single : A 24 GLN : amide:sc= -0.341 K(o=-0.34,f=-1.9) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.162 K(o=-0.16,f=-1.5) USER MOD Single : A 41 THR OG1 : rot 41:sc= 0.0709 USER MOD Single : A 45 THR OG1 : rot 58:sc= 0.792 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -8.169 8.764 0.433 1.00 0.00 N ATOM 57 CA THR A 4 -9.405 8.452 -0.244 1.00 0.00 C ATOM 58 C THR A 4 -9.472 6.957 -0.482 1.00 0.00 C ATOM 59 O THR A 4 -8.775 6.197 0.189 1.00 0.00 O ATOM 60 CB THR A 4 -9.503 9.204 -1.586 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.215 9.732 -1.948 1.00 0.00 O ATOM 62 CG2 THR A 4 -10.520 10.333 -1.502 1.00 0.00 C ATOM 0 HA THR A 4 -10.241 8.768 0.380 1.00 0.00 H new ATOM 0 HB THR A 4 -9.833 8.500 -2.350 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.590 9.610 -1.203 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.571 10.849 -2.461 1.00 0.00 H new ATOM 0 HG22 THR A 4 -11.500 9.923 -1.258 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.218 11.037 -0.727 1.00 0.00 H new ATOM 70 N ASP A 5 -10.257 6.532 -1.448 1.00 0.00 N ATOM 71 CA ASP A 5 -10.373 5.119 -1.755 1.00 0.00 C ATOM 72 C ASP A 5 -9.247 4.762 -2.713 1.00 0.00 C ATOM 73 O ASP A 5 -8.813 5.608 -3.494 1.00 0.00 O ATOM 74 CB ASP A 5 -11.720 4.824 -2.430 1.00 0.00 C ATOM 75 CG ASP A 5 -12.836 5.744 -1.970 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.859 6.920 -2.402 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.709 5.299 -1.197 1.00 0.00 O ATOM 0 H ASP A 5 -10.825 7.143 -2.035 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.312 4.534 -0.837 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.605 4.915 -3.510 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.002 3.791 -2.226 1.00 0.00 H new ATOM 82 N CYS A 6 -8.744 3.537 -2.628 1.00 0.00 N ATOM 83 CA CYS A 6 -7.643 3.115 -3.485 1.00 0.00 C ATOM 84 C CYS A 6 -8.027 3.226 -4.950 1.00 0.00 C ATOM 85 O CYS A 6 -9.073 2.735 -5.372 1.00 0.00 O ATOM 86 CB CYS A 6 -7.231 1.683 -3.185 1.00 0.00 C ATOM 87 SG CYS A 6 -7.090 1.308 -1.424 1.00 0.00 S ATOM 0 H CYS A 6 -9.077 2.823 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.801 3.777 -3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.959 1.006 -3.632 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.273 1.484 -3.665 1.00 0.00 H new ATOM 0 HG CYS A 6 -7.041 0.020 -1.257 1.00 0.00 H new ATOM 93 N THR A 7 -7.166 3.867 -5.714 1.00 0.00 N ATOM 94 CA THR A 7 -7.434 4.126 -7.117 1.00 0.00 C ATOM 95 C THR A 7 -6.649 3.164 -7.999 1.00 0.00 C ATOM 96 O THR A 7 -7.058 2.839 -9.115 1.00 0.00 O ATOM 97 CB THR A 7 -7.045 5.571 -7.469 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.566 6.468 -6.478 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.564 5.972 -8.846 1.00 0.00 C ATOM 0 H THR A 7 -6.268 4.221 -5.385 1.00 0.00 H new ATOM 0 HA THR A 7 -8.500 3.981 -7.294 1.00 0.00 H new ATOM 0 HB THR A 7 -5.957 5.630 -7.488 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.235 7.374 -6.651 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.270 6.999 -9.061 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.142 5.309 -9.601 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.651 5.895 -8.862 1.00 0.00 H new ATOM 107 N GLU A 8 -5.523 2.696 -7.483 1.00 0.00 N ATOM 108 CA GLU A 8 -4.640 1.839 -8.246 1.00 0.00 C ATOM 109 C GLU A 8 -4.293 0.596 -7.451 1.00 0.00 C ATOM 110 O GLU A 8 -4.392 0.583 -6.220 1.00 0.00 O ATOM 111 CB GLU A 8 -3.368 2.598 -8.607 1.00 0.00 C ATOM 112 CG GLU A 8 -3.128 2.703 -10.102 1.00 0.00 C ATOM 113 CD GLU A 8 -2.779 1.367 -10.719 1.00 0.00 C ATOM 114 OE1 GLU A 8 -3.697 0.550 -10.948 1.00 0.00 O ATOM 115 OE2 GLU A 8 -1.580 1.124 -10.967 1.00 0.00 O ATOM 0 H GLU A 8 -5.202 2.898 -6.536 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.149 1.536 -9.161 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.421 3.601 -8.184 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.515 2.102 -8.144 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.020 3.102 -10.584 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.320 3.410 -10.290 1.00 0.00 H new ATOM 122 N SER A 9 -3.865 -0.432 -8.159 1.00 0.00 N ATOM 123 CA SER A 9 -3.521 -1.694 -7.539 1.00 0.00 C ATOM 124 C SER A 9 -2.068 -1.655 -7.093 1.00 0.00 C ATOM 125 O SER A 9 -1.162 -1.487 -7.911 1.00 0.00 O ATOM 126 CB SER A 9 -3.730 -2.840 -8.529 1.00 0.00 C ATOM 127 OG SER A 9 -5.070 -2.877 -8.996 1.00 0.00 O ATOM 0 H SER A 9 -3.747 -0.415 -9.172 1.00 0.00 H new ATOM 0 HA SER A 9 -4.164 -1.857 -6.674 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.051 -2.723 -9.374 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.483 -3.787 -8.050 1.00 0.00 H new ATOM 0 HG SER A 9 -5.364 -3.809 -9.073 1.00 0.00 H new ATOM 133 N GLY A 10 -1.852 -1.796 -5.798 1.00 0.00 N ATOM 134 CA GLY A 10 -0.516 -1.688 -5.258 1.00 0.00 C ATOM 135 C GLY A 10 -0.405 -0.586 -4.231 1.00 0.00 C ATOM 136 O GLY A 10 0.635 -0.417 -3.603 1.00 0.00 O ATOM 0 H GLY A 10 -2.580 -1.984 -5.108 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.232 -2.637 -4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.188 -1.500 -6.069 1.00 0.00 H new ATOM 140 N GLN A 11 -1.480 0.160 -4.052 1.00 0.00 N ATOM 141 CA GLN A 11 -1.520 1.189 -3.021 1.00 0.00 C ATOM 142 C GLN A 11 -2.019 0.605 -1.708 1.00 0.00 C ATOM 143 O GLN A 11 -2.612 -0.471 -1.685 1.00 0.00 O ATOM 144 CB GLN A 11 -2.413 2.355 -3.448 1.00 0.00 C ATOM 145 CG GLN A 11 -1.629 3.501 -4.052 1.00 0.00 C ATOM 146 CD GLN A 11 -1.857 3.678 -5.534 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.829 4.509 -5.881 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -1.166 3.081 -6.359 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.335 0.076 -4.602 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.507 1.565 -2.879 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.146 2.000 -4.173 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.969 2.717 -2.583 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.899 4.424 -3.539 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.566 3.336 -3.874 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.428 2.450 -6.045 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.331 3.217 -7.356 1.00 0.00 H new ATOM 157 N ASN A 12 -1.763 1.302 -0.611 1.00 0.00 N ATOM 158 CA ASN A 12 -2.193 0.823 0.695 1.00 0.00 C ATOM 159 C ASN A 12 -2.808 1.923 1.531 1.00 0.00 C ATOM 160 O ASN A 12 -3.934 1.768 1.985 1.00 0.00 O ATOM 161 CB ASN A 12 -1.062 0.151 1.481 1.00 0.00 C ATOM 162 CG ASN A 12 0.280 0.862 1.421 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.368 2.065 1.196 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.339 0.110 1.675 1.00 0.00 N ATOM 0 H ASN A 12 -1.265 2.192 -0.597 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.955 0.071 0.490 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.365 0.069 2.525 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.934 -0.864 1.106 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.270 0.527 1.689 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.225 -0.887 1.857 1.00 0.00 H new ATOM 171 N LEU A 13 -2.053 3.006 1.739 1.00 0.00 N ATOM 172 CA LEU A 13 -2.488 4.163 2.542 1.00 0.00 C ATOM 173 C LEU A 13 -3.715 4.848 1.947 1.00 0.00 C ATOM 174 O LEU A 13 -3.668 6.003 1.522 1.00 0.00 O ATOM 175 CB LEU A 13 -1.344 5.168 2.694 1.00 0.00 C ATOM 176 CG LEU A 13 -0.188 4.699 3.576 1.00 0.00 C ATOM 177 CD1 LEU A 13 0.955 5.700 3.533 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.656 4.497 5.010 1.00 0.00 C ATOM 0 H LEU A 13 -1.114 3.109 1.354 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.769 3.786 3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.954 5.404 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.745 6.093 3.108 1.00 0.00 H new ATOM 0 HG LEU A 13 0.170 3.744 3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.770 5.350 4.167 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.311 5.802 2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.605 6.667 3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.182 4.163 5.622 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.041 5.438 5.403 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.445 3.745 5.033 1.00 0.00 H new ATOM 190 N CYS A 14 -4.788 4.097 1.906 1.00 0.00 N ATOM 191 CA CYS A 14 -6.075 4.559 1.429 1.00 0.00 C ATOM 192 C CYS A 14 -7.179 3.739 2.083 1.00 0.00 C ATOM 193 O CYS A 14 -6.915 2.658 2.620 1.00 0.00 O ATOM 194 CB CYS A 14 -6.147 4.456 -0.100 1.00 0.00 C ATOM 195 SG CYS A 14 -5.061 3.204 -0.826 1.00 0.00 S ATOM 0 H CYS A 14 -4.794 3.123 2.210 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.207 5.607 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.175 4.236 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.897 5.427 -0.528 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.748 2.130 -1.083 1.00 0.00 H new ATOM 201 N LEU A 15 -8.405 4.241 2.044 1.00 0.00 N ATOM 202 CA LEU A 15 -9.532 3.515 2.611 1.00 0.00 C ATOM 203 C LEU A 15 -9.982 2.443 1.630 1.00 0.00 C ATOM 204 O LEU A 15 -10.918 2.644 0.854 1.00 0.00 O ATOM 205 CB LEU A 15 -10.711 4.443 2.944 1.00 0.00 C ATOM 206 CG LEU A 15 -10.514 5.942 2.660 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.859 6.644 2.580 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.660 6.589 3.738 1.00 0.00 C ATOM 0 H LEU A 15 -8.644 5.142 1.629 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.202 3.060 3.545 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.581 4.102 2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.948 4.326 4.001 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.001 6.041 1.703 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.705 7.704 2.379 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.452 6.205 1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.387 6.528 3.526 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.535 7.649 3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.149 6.477 4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.683 6.106 3.767 1.00 0.00 H new ATOM 220 N CYS A 16 -9.275 1.325 1.651 1.00 0.00 N ATOM 221 CA CYS A 16 -9.570 0.196 0.785 1.00 0.00 C ATOM 222 C CYS A 16 -10.899 -0.439 1.175 1.00 0.00 C ATOM 223 O CYS A 16 -11.925 -0.186 0.546 1.00 0.00 O ATOM 224 CB CYS A 16 -8.438 -0.829 0.874 1.00 0.00 C ATOM 225 SG CYS A 16 -8.713 -2.348 -0.069 1.00 0.00 S ATOM 0 H CYS A 16 -8.479 1.175 2.270 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.650 0.546 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.517 -0.363 0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.285 -1.091 1.921 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.762 -2.494 -0.944 1.00 0.00 H new ATOM 231 N GLU A 17 -10.874 -1.255 2.217 1.00 0.00 N ATOM 232 CA GLU A 17 -12.079 -1.891 2.712 1.00 0.00 C ATOM 233 C GLU A 17 -12.934 -0.851 3.418 1.00 0.00 C ATOM 234 O GLU A 17 -12.395 0.160 3.862 1.00 0.00 O ATOM 235 CB GLU A 17 -11.713 -3.029 3.667 1.00 0.00 C ATOM 236 CG GLU A 17 -12.887 -3.904 4.078 1.00 0.00 C ATOM 237 CD GLU A 17 -13.576 -4.543 2.894 1.00 0.00 C ATOM 238 OE1 GLU A 17 -13.046 -5.539 2.363 1.00 0.00 O ATOM 239 OE2 GLU A 17 -14.656 -4.057 2.496 1.00 0.00 O ATOM 0 H GLU A 17 -10.028 -1.491 2.736 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.644 -2.313 1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.956 -3.655 3.194 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.261 -2.604 4.563 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.536 -4.684 4.754 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.608 -3.303 4.632 1.00 0.00 H new ATOM 246 N GLY A 18 -14.239 -1.139 3.516 1.00 0.00 N ATOM 247 CA GLY A 18 -15.246 -0.231 4.090 1.00 0.00 C ATOM 248 C GLY A 18 -14.705 1.066 4.658 1.00 0.00 C ATOM 249 O GLY A 18 -14.808 2.122 4.030 1.00 0.00 O ATOM 0 H GLY A 18 -14.633 -2.023 3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.977 0.008 3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.778 -0.760 4.881 1.00 0.00 H new ATOM 253 N SER A 19 -14.141 0.994 5.852 1.00 0.00 N ATOM 254 CA SER A 19 -13.522 2.152 6.470 1.00 0.00 C ATOM 255 C SER A 19 -12.088 1.848 6.895 1.00 0.00 C ATOM 256 O SER A 19 -11.485 2.591 7.670 1.00 0.00 O ATOM 257 CB SER A 19 -14.347 2.590 7.678 1.00 0.00 C ATOM 258 OG SER A 19 -14.717 1.476 8.476 1.00 0.00 O ATOM 0 H SER A 19 -14.100 0.143 6.413 1.00 0.00 H new ATOM 0 HA SER A 19 -13.491 2.959 5.738 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.773 3.296 8.278 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.242 3.113 7.341 1.00 0.00 H new ATOM 0 HG SER A 19 -15.243 1.784 9.244 1.00 0.00 H new ATOM 264 N ASN A 20 -11.543 0.755 6.383 1.00 0.00 N ATOM 265 CA ASN A 20 -10.193 0.346 6.739 1.00 0.00 C ATOM 266 C ASN A 20 -9.169 1.074 5.889 1.00 0.00 C ATOM 267 O ASN A 20 -9.060 0.835 4.685 1.00 0.00 O ATOM 268 CB ASN A 20 -10.009 -1.165 6.569 1.00 0.00 C ATOM 269 CG ASN A 20 -10.802 -1.983 7.574 1.00 0.00 C ATOM 270 OD1 ASN A 20 -11.901 -1.430 8.060 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -10.418 -3.099 7.919 1.00 0.00 N flip ATOM 0 H ASN A 20 -12.013 0.137 5.722 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.041 0.604 7.787 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.310 -1.450 5.561 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.951 -1.409 6.667 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.565 -3.490 7.520 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.953 -3.633 8.604 1.00 0.00 H new ATOM 278 N VAL A 21 -8.416 1.955 6.522 1.00 0.00 N ATOM 279 CA VAL A 21 -7.343 2.655 5.848 1.00 0.00 C ATOM 280 C VAL A 21 -6.085 1.814 5.950 1.00 0.00 C ATOM 281 O VAL A 21 -5.463 1.730 7.011 1.00 0.00 O ATOM 282 CB VAL A 21 -7.072 4.041 6.472 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.091 4.834 5.617 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.371 4.809 6.666 1.00 0.00 C ATOM 0 H VAL A 21 -8.530 2.202 7.505 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.635 2.811 4.810 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.621 3.892 7.453 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.914 5.807 6.075 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.149 4.290 5.545 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.507 4.972 4.619 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.156 5.782 7.107 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.859 4.947 5.701 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.030 4.248 7.329 1.00 0.00 H new ATOM 294 N CYS A 22 -5.735 1.160 4.862 1.00 0.00 N ATOM 295 CA CYS A 22 -4.598 0.264 4.866 1.00 0.00 C ATOM 296 C CYS A 22 -3.290 1.040 4.863 1.00 0.00 C ATOM 297 O CYS A 22 -3.272 2.239 4.575 1.00 0.00 O ATOM 298 CB CYS A 22 -4.658 -0.699 3.679 1.00 0.00 C ATOM 299 SG CYS A 22 -4.999 -2.401 4.171 1.00 0.00 S ATOM 0 H CYS A 22 -6.219 1.232 3.967 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.640 -0.323 5.783 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.430 -0.365 2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.710 -0.665 3.142 1.00 0.00 H new ATOM 0 HG CYS A 22 -6.087 -2.811 3.590 1.00 0.00 H new ATOM 305 N GLY A 23 -2.208 0.349 5.199 1.00 0.00 N ATOM 306 CA GLY A 23 -0.904 0.969 5.232 1.00 0.00 C ATOM 307 C GLY A 23 0.199 -0.023 4.933 1.00 0.00 C ATOM 308 O GLY A 23 0.039 -0.904 4.088 1.00 0.00 O ATOM 0 H GLY A 23 -2.215 -0.639 5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.869 1.781 4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.737 1.413 6.214 1.00 0.00 H new ATOM 312 N GLN A 24 1.290 0.063 5.672 1.00 0.00 N ATOM 313 CA GLN A 24 2.467 -0.737 5.383 1.00 0.00 C ATOM 314 C GLN A 24 2.345 -2.096 6.049 1.00 0.00 C ATOM 315 O GLN A 24 2.122 -2.197 7.254 1.00 0.00 O ATOM 316 CB GLN A 24 3.739 -0.026 5.860 1.00 0.00 C ATOM 317 CG GLN A 24 4.306 0.992 4.871 1.00 0.00 C ATOM 318 CD GLN A 24 3.369 2.151 4.580 1.00 0.00 C ATOM 319 OE1 GLN A 24 2.562 2.545 5.419 1.00 0.00 O ATOM 320 NE2 GLN A 24 3.486 2.713 3.386 1.00 0.00 N ATOM 0 H GLN A 24 1.386 0.680 6.479 1.00 0.00 H new ATOM 0 HA GLN A 24 2.537 -0.873 4.304 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.525 0.481 6.801 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.503 -0.776 6.068 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.243 1.385 5.265 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.542 0.484 3.936 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.169 2.355 2.719 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.893 3.504 3.134 1.00 0.00 H new ATOM 329 N GLY A 25 2.490 -3.134 5.243 1.00 0.00 N ATOM 330 CA GLY A 25 2.245 -4.485 5.695 1.00 0.00 C ATOM 331 C GLY A 25 1.110 -5.102 4.918 1.00 0.00 C ATOM 332 O GLY A 25 0.967 -6.324 4.855 1.00 0.00 O ATOM 0 H GLY A 25 2.778 -3.062 4.267 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.147 -5.085 5.572 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.006 -4.482 6.759 1.00 0.00 H new ATOM 336 N ASN A 26 0.312 -4.244 4.305 1.00 0.00 N ATOM 337 CA ASN A 26 -0.741 -4.685 3.410 1.00 0.00 C ATOM 338 C ASN A 26 -0.570 -4.022 2.051 1.00 0.00 C ATOM 339 O ASN A 26 0.143 -3.020 1.920 1.00 0.00 O ATOM 340 CB ASN A 26 -2.126 -4.354 3.979 1.00 0.00 C ATOM 341 CG ASN A 26 -2.436 -5.092 5.269 1.00 0.00 C ATOM 342 OD1 ASN A 26 -1.977 -6.211 5.491 1.00 0.00 O ATOM 343 ND2 ASN A 26 -3.224 -4.467 6.128 1.00 0.00 N ATOM 0 H ASN A 26 0.375 -3.232 4.413 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.667 -5.767 3.302 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.191 -3.281 4.158 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.885 -4.600 3.236 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.471 -4.913 7.011 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.585 -3.539 5.907 1.00 0.00 H new ATOM 350 N LYS A 27 -1.198 -4.595 1.044 1.00 0.00 N ATOM 351 CA LYS A 27 -1.185 -4.030 -0.290 1.00 0.00 C ATOM 352 C LYS A 27 -2.551 -4.220 -0.938 1.00 0.00 C ATOM 353 O LYS A 27 -3.005 -5.347 -1.124 1.00 0.00 O ATOM 354 CB LYS A 27 -0.084 -4.680 -1.137 1.00 0.00 C ATOM 355 CG LYS A 27 -0.043 -4.190 -2.577 1.00 0.00 C ATOM 356 CD LYS A 27 1.356 -4.305 -3.169 1.00 0.00 C ATOM 357 CE LYS A 27 1.832 -5.745 -3.275 1.00 0.00 C ATOM 358 NZ LYS A 27 1.120 -6.496 -4.343 1.00 0.00 N ATOM 0 H LYS A 27 -1.730 -5.462 1.127 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.972 -2.963 -0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.882 -4.486 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.228 -5.760 -1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.742 -4.770 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.372 -3.152 -2.618 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.365 -3.850 -4.159 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.055 -3.740 -2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.903 -5.758 -3.477 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.682 -6.247 -2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.477 -7.472 -4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.100 -6.508 -4.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.284 -6.034 -5.260 1.00 0.00 H new ATOM 372 N CYS A 28 -3.212 -3.123 -1.261 1.00 0.00 N ATOM 373 CA CYS A 28 -4.542 -3.187 -1.842 1.00 0.00 C ATOM 374 C CYS A 28 -4.461 -3.224 -3.355 1.00 0.00 C ATOM 375 O CYS A 28 -3.699 -2.476 -3.970 1.00 0.00 O ATOM 376 CB CYS A 28 -5.392 -1.996 -1.398 1.00 0.00 C ATOM 377 SG CYS A 28 -6.996 -1.888 -2.223 1.00 0.00 S ATOM 0 H CYS A 28 -2.851 -2.178 -1.131 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.016 -4.103 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.552 -2.059 -0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.837 -1.077 -1.585 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.931 -1.722 -1.335 1.00 0.00 H new ATOM 383 N ILE A 29 -5.240 -4.103 -3.950 1.00 0.00 N ATOM 384 CA ILE A 29 -5.305 -4.217 -5.386 1.00 0.00 C ATOM 385 C ILE A 29 -6.753 -4.261 -5.842 1.00 0.00 C ATOM 386 O ILE A 29 -7.626 -4.799 -5.154 1.00 0.00 O ATOM 387 CB ILE A 29 -4.570 -5.469 -5.901 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.043 -6.704 -5.139 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.061 -5.301 -5.767 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.504 -8.001 -5.691 1.00 0.00 C ATOM 0 H ILE A 29 -5.844 -4.756 -3.450 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.809 -3.340 -5.802 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.803 -5.600 -6.958 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.745 -6.612 -4.095 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.132 -6.736 -5.158 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.561 -6.196 -6.136 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.738 -4.438 -6.350 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.804 -5.148 -4.719 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.883 -8.834 -5.099 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.824 -8.117 -6.726 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.415 -7.990 -5.647 1.00 0.00 H new ATOM 402 N LEU A 30 -6.996 -3.667 -6.985 1.00 0.00 N ATOM 403 CA LEU A 30 -8.303 -3.674 -7.596 1.00 0.00 C ATOM 404 C LEU A 30 -8.365 -4.777 -8.637 1.00 0.00 C ATOM 405 O LEU A 30 -7.895 -4.611 -9.761 1.00 0.00 O ATOM 406 CB LEU A 30 -8.624 -2.315 -8.238 1.00 0.00 C ATOM 407 CG LEU A 30 -8.775 -1.140 -7.264 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.423 -0.638 -6.789 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.571 -0.012 -7.905 1.00 0.00 C ATOM 0 H LEU A 30 -6.289 -3.163 -7.520 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.049 -3.859 -6.823 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.834 -2.074 -8.950 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.548 -2.412 -8.808 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.322 -1.498 -6.392 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.566 0.195 -6.100 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.894 -1.444 -6.280 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.837 -0.304 -7.646 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.667 0.812 -7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.054 0.335 -8.800 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.562 -0.375 -8.177 1.00 0.00 H new ATOM 518 N GLN A 38 -9.220 -5.361 -2.555 1.00 0.00 N ATOM 519 CA GLN A 38 -8.890 -6.234 -1.436 1.00 0.00 C ATOM 520 C GLN A 38 -7.513 -5.910 -0.866 1.00 0.00 C ATOM 521 O GLN A 38 -6.563 -5.649 -1.608 1.00 0.00 O ATOM 522 CB GLN A 38 -8.972 -7.693 -1.901 1.00 0.00 C ATOM 523 CG GLN A 38 -9.231 -8.702 -0.791 1.00 0.00 C ATOM 524 CD GLN A 38 -7.995 -9.049 0.007 1.00 0.00 C ATOM 525 OE1 GLN A 38 -6.882 -9.062 -0.523 1.00 0.00 O ATOM 526 NE2 GLN A 38 -8.181 -9.322 1.287 1.00 0.00 N ATOM 0 HA GLN A 38 -9.608 -6.073 -0.632 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.765 -7.779 -2.644 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.039 -7.954 -2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.989 -8.303 -0.117 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.640 -9.613 -1.227 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.121 -9.299 1.682 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -7.384 -9.556 1.880 1.00 0.00 H new ATOM 535 N CYS A 39 -7.427 -5.907 0.459 1.00 0.00 N ATOM 536 CA CYS A 39 -6.167 -5.687 1.157 1.00 0.00 C ATOM 537 C CYS A 39 -5.436 -7.003 1.401 1.00 0.00 C ATOM 538 O CYS A 39 -5.710 -7.708 2.373 1.00 0.00 O ATOM 539 CB CYS A 39 -6.410 -4.998 2.497 1.00 0.00 C ATOM 540 SG CYS A 39 -6.984 -3.290 2.374 1.00 0.00 S ATOM 0 H CYS A 39 -8.225 -6.056 1.077 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.550 -5.050 0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.145 -5.575 3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.484 -5.015 3.072 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.745 -3.162 1.328 1.00 0.00 H new ATOM 546 N VAL A 40 -4.511 -7.332 0.518 1.00 0.00 N ATOM 547 CA VAL A 40 -3.704 -8.529 0.672 1.00 0.00 C ATOM 548 C VAL A 40 -2.447 -8.197 1.472 1.00 0.00 C ATOM 549 O VAL A 40 -2.123 -7.026 1.661 1.00 0.00 O ATOM 550 CB VAL A 40 -3.337 -9.110 -0.713 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.169 -8.365 -1.344 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.054 -10.603 -0.626 1.00 0.00 C ATOM 0 H VAL A 40 -4.299 -6.785 -0.316 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.276 -9.283 1.213 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.201 -8.970 -1.363 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.941 -8.802 -2.316 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.433 -7.315 -1.472 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.295 -8.443 -0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.799 -10.983 -1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.221 -10.776 0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.939 -11.120 -0.256 1.00 0.00 H new ATOM 562 N THR A 41 -1.743 -9.212 1.946 1.00 0.00 N ATOM 563 CA THR A 41 -0.576 -8.991 2.783 1.00 0.00 C ATOM 564 C THR A 41 0.683 -8.840 1.942 1.00 0.00 C ATOM 565 O THR A 41 0.987 -9.677 1.089 1.00 0.00 O ATOM 566 CB THR A 41 -0.392 -10.139 3.792 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.412 -11.400 3.107 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.489 -10.114 4.846 1.00 0.00 C ATOM 0 H THR A 41 -1.958 -10.193 1.766 1.00 0.00 H new ATOM 0 HA THR A 41 -0.743 -8.064 3.332 1.00 0.00 H new ATOM 0 HB THR A 41 0.570 -10.008 4.287 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.088 -11.324 2.267 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.338 -10.934 5.548 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.456 -9.166 5.383 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.460 -10.224 4.363 1.00 0.00 H new ATOM 576 N GLY A 42 1.396 -7.756 2.189 1.00 0.00 N ATOM 577 CA GLY A 42 2.614 -7.467 1.466 1.00 0.00 C ATOM 578 C GLY A 42 3.106 -6.072 1.771 1.00 0.00 C ATOM 579 O GLY A 42 3.105 -5.655 2.923 1.00 0.00 O ATOM 0 H GLY A 42 1.147 -7.059 2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.381 -8.194 1.734 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.438 -7.569 0.395 1.00 0.00 H new ATOM 583 N GLU A 43 3.510 -5.344 0.748 1.00 0.00 N ATOM 584 CA GLU A 43 3.924 -3.960 0.917 1.00 0.00 C ATOM 585 C GLU A 43 3.439 -3.129 -0.256 1.00 0.00 C ATOM 586 O GLU A 43 3.913 -3.290 -1.378 1.00 0.00 O ATOM 587 CB GLU A 43 5.443 -3.837 1.045 1.00 0.00 C ATOM 588 CG GLU A 43 6.015 -4.498 2.287 1.00 0.00 C ATOM 589 CD GLU A 43 7.460 -4.133 2.521 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.348 -4.778 1.927 1.00 0.00 O ATOM 591 OE2 GLU A 43 7.718 -3.195 3.300 1.00 0.00 O ATOM 0 H GLU A 43 3.561 -5.686 -0.211 1.00 0.00 H new ATOM 0 HA GLU A 43 3.478 -3.589 1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.908 -4.279 0.164 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.712 -2.781 1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.424 -4.206 3.155 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.928 -5.580 2.192 1.00 0.00 H new ATOM 598 N GLY A 44 2.480 -2.259 0.003 1.00 0.00 N ATOM 599 CA GLY A 44 1.950 -1.418 -1.043 1.00 0.00 C ATOM 600 C GLY A 44 2.660 -0.084 -1.121 1.00 0.00 C ATOM 601 O GLY A 44 3.833 0.031 -0.769 1.00 0.00 O ATOM 0 H GLY A 44 2.058 -2.120 0.921 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.040 -1.932 -2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.887 -1.252 -0.869 1.00 0.00 H new ATOM 605 N THR A 45 1.933 0.931 -1.546 1.00 0.00 N ATOM 606 CA THR A 45 2.486 2.259 -1.716 1.00 0.00 C ATOM 607 C THR A 45 1.455 3.308 -1.322 1.00 0.00 C ATOM 608 O THR A 45 0.256 3.099 -1.511 1.00 0.00 O ATOM 609 CB THR A 45 2.913 2.490 -3.179 1.00 0.00 C ATOM 610 OG1 THR A 45 2.670 1.312 -3.960 1.00 0.00 O ATOM 611 CG2 THR A 45 4.385 2.863 -3.259 1.00 0.00 C ATOM 0 H THR A 45 0.944 0.858 -1.783 1.00 0.00 H new ATOM 0 HA THR A 45 3.362 2.346 -1.074 1.00 0.00 H new ATOM 0 HB THR A 45 2.321 3.314 -3.578 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.721 1.074 -3.906 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.664 3.021 -4.301 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.560 3.778 -2.693 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.988 2.057 -2.840 1.00 0.00 H new ATOM 619 N PRO A 46 1.894 4.430 -0.730 1.00 0.00 N ATOM 620 CA PRO A 46 1.000 5.533 -0.382 1.00 0.00 C ATOM 621 C PRO A 46 0.220 6.019 -1.594 1.00 0.00 C ATOM 622 O PRO A 46 0.764 6.110 -2.697 1.00 0.00 O ATOM 623 CB PRO A 46 1.947 6.625 0.120 1.00 0.00 C ATOM 624 CG PRO A 46 3.158 5.891 0.573 1.00 0.00 C ATOM 625 CD PRO A 46 3.289 4.707 -0.345 1.00 0.00 C ATOM 0 HA PRO A 46 0.252 5.242 0.355 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.187 7.336 -0.671 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.500 7.194 0.935 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.042 6.526 0.520 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.056 5.572 1.610 1.00 0.00 H new ATOM 0 HD2 PRO A 46 3.909 4.935 -1.212 1.00 0.00 H new ATOM 0 HD3 PRO A 46 3.746 3.855 0.158 1.00 0.00 H new ATOM 633 N LYS A 47 -1.045 6.336 -1.387 1.00 0.00 N ATOM 634 CA LYS A 47 -1.916 6.735 -2.459 1.00 0.00 C ATOM 635 C LYS A 47 -1.815 8.239 -2.686 1.00 0.00 C ATOM 636 O LYS A 47 -1.728 9.009 -1.732 1.00 0.00 O ATOM 637 CB LYS A 47 -3.346 6.365 -2.082 1.00 0.00 C ATOM 638 CG LYS A 47 -4.316 6.544 -3.218 1.00 0.00 C ATOM 639 CD LYS A 47 -5.707 6.871 -2.723 1.00 0.00 C ATOM 640 CE LYS A 47 -6.477 7.644 -3.774 1.00 0.00 C ATOM 641 NZ LYS A 47 -6.198 9.110 -3.730 1.00 0.00 N ATOM 0 H LYS A 47 -1.490 6.322 -0.469 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.626 6.227 -3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.372 5.327 -1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.664 6.978 -1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.966 7.342 -3.872 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.348 5.633 -3.816 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.238 5.951 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.645 7.456 -1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.222 7.259 -4.762 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.545 7.477 -3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.231 9.499 -4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.914 9.582 -3.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.255 9.272 -3.323 1.00 0.00 H new