USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=17 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 6 CYS SG : rot 173:sc= -3.16! USER MOD Set 1.2: A 14 CYS SG : rot 107:sc= -2.01! USER MOD Set 1.3: A 16 CYS SG : rot 114:sc= -0.602! USER MOD Set 1.4: A 22 CYS SG : rot 108:sc= -3.56! USER MOD Set 1.5: A 28 CYS SG : rot 122:sc= 0.328! USER MOD Set 1.6: A 39 CYS SG : rot 28:sc= -8.01! USER MOD Set 2.1: A 12 ASN : amide:sc= 0.995 K(o=0.8,f=-7.1!) USER MOD Set 2.2: A 24 GLN : amide:sc= -0.198 X(o=0.8,f=0.76) USER MOD Set 3.1: A 4 THR OG1 : rot -31:sc= 1.22 USER MOD Set 3.2: A 7 THR OG1 : rot 180:sc= -0.278 USER MOD Set 3.3: A 47 LYS NZ :NH3+ 161:sc= 2.42 (180deg=1.17) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0708 USER MOD Single : A 11 GLN :FLIP amide:sc= -3.86! C(o=-7.3!,f=-3.9!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0945 F(o=-2.3!,f=-0.094) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00988) USER MOD Single : A 38 GLN :FLIP amide:sc=-0.00567 F(o=-1.2!,f=-0.0057) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0311 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0184 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -7.906 9.141 0.631 1.00 0.00 N ATOM 57 CA THR A 4 -8.784 8.808 -0.469 1.00 0.00 C ATOM 58 C THR A 4 -8.892 7.301 -0.610 1.00 0.00 C ATOM 59 O THR A 4 -8.214 6.559 0.101 1.00 0.00 O ATOM 60 CB THR A 4 -8.278 9.416 -1.790 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.870 9.176 -1.935 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.553 10.913 -1.850 1.00 0.00 C ATOM 0 HA THR A 4 -9.767 9.226 -0.253 1.00 0.00 H new ATOM 0 HB THR A 4 -8.816 8.936 -2.608 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.449 9.157 -1.050 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.184 11.313 -2.794 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.626 11.089 -1.776 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.046 11.410 -1.023 1.00 0.00 H new ATOM 70 N ASP A 5 -9.725 6.850 -1.529 1.00 0.00 N ATOM 71 CA ASP A 5 -9.891 5.429 -1.763 1.00 0.00 C ATOM 72 C ASP A 5 -8.858 4.982 -2.776 1.00 0.00 C ATOM 73 O ASP A 5 -8.403 5.783 -3.596 1.00 0.00 O ATOM 74 CB ASP A 5 -11.295 5.125 -2.298 1.00 0.00 C ATOM 75 CG ASP A 5 -12.402 5.485 -1.328 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.849 6.652 -1.338 1.00 0.00 O ATOM 77 OD2 ASP A 5 -12.850 4.600 -0.569 1.00 0.00 O ATOM 0 H ASP A 5 -10.297 7.448 -2.125 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.760 4.894 -0.822 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.447 5.671 -3.229 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.362 4.064 -2.536 1.00 0.00 H new ATOM 82 N CYS A 6 -8.470 3.720 -2.705 1.00 0.00 N ATOM 83 CA CYS A 6 -7.454 3.191 -3.600 1.00 0.00 C ATOM 84 C CYS A 6 -7.897 3.319 -5.042 1.00 0.00 C ATOM 85 O CYS A 6 -9.029 2.987 -5.383 1.00 0.00 O ATOM 86 CB CYS A 6 -7.179 1.733 -3.288 1.00 0.00 C ATOM 87 SG CYS A 6 -6.996 1.390 -1.523 1.00 0.00 S ATOM 0 H CYS A 6 -8.842 3.044 -2.038 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.542 3.769 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.993 1.126 -3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.270 1.425 -3.805 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.924 0.106 -1.336 1.00 0.00 H new ATOM 93 N THR A 7 -7.010 3.805 -5.884 1.00 0.00 N ATOM 94 CA THR A 7 -7.345 4.010 -7.279 1.00 0.00 C ATOM 95 C THR A 7 -6.538 3.065 -8.160 1.00 0.00 C ATOM 96 O THR A 7 -6.863 2.836 -9.323 1.00 0.00 O ATOM 97 CB THR A 7 -7.075 5.473 -7.670 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.774 6.342 -6.766 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.513 5.771 -9.099 1.00 0.00 C ATOM 0 H THR A 7 -6.057 4.064 -5.630 1.00 0.00 H new ATOM 0 HA THR A 7 -8.404 3.796 -7.426 1.00 0.00 H new ATOM 0 HB THR A 7 -6.000 5.643 -7.609 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.603 7.275 -7.011 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.304 6.815 -9.333 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.966 5.128 -9.789 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.582 5.584 -9.198 1.00 0.00 H new ATOM 107 N GLU A 8 -5.502 2.493 -7.574 1.00 0.00 N ATOM 108 CA GLU A 8 -4.581 1.647 -8.306 1.00 0.00 C ATOM 109 C GLU A 8 -4.297 0.380 -7.522 1.00 0.00 C ATOM 110 O GLU A 8 -4.347 0.380 -6.292 1.00 0.00 O ATOM 111 CB GLU A 8 -3.292 2.418 -8.560 1.00 0.00 C ATOM 112 CG GLU A 8 -3.454 3.541 -9.569 1.00 0.00 C ATOM 113 CD GLU A 8 -2.204 4.372 -9.726 1.00 0.00 C ATOM 114 OE1 GLU A 8 -1.968 5.253 -8.872 1.00 0.00 O ATOM 115 OE2 GLU A 8 -1.455 4.151 -10.700 1.00 0.00 O ATOM 0 H GLU A 8 -5.277 2.601 -6.585 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.025 1.363 -9.260 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.934 2.834 -7.618 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.527 1.727 -8.915 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.727 3.118 -10.536 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.277 4.186 -9.259 1.00 0.00 H new ATOM 122 N SER A 9 -3.987 -0.691 -8.233 1.00 0.00 N ATOM 123 CA SER A 9 -3.747 -1.974 -7.599 1.00 0.00 C ATOM 124 C SER A 9 -2.283 -2.086 -7.211 1.00 0.00 C ATOM 125 O SER A 9 -1.396 -1.919 -8.046 1.00 0.00 O ATOM 126 CB SER A 9 -4.144 -3.115 -8.539 1.00 0.00 C ATOM 127 OG SER A 9 -5.483 -2.959 -8.975 1.00 0.00 O ATOM 0 H SER A 9 -3.896 -0.696 -9.249 1.00 0.00 H new ATOM 0 HA SER A 9 -4.357 -2.048 -6.699 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.475 -3.134 -9.400 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.031 -4.071 -8.027 1.00 0.00 H new ATOM 0 HG SER A 9 -5.719 -3.696 -9.576 1.00 0.00 H new ATOM 133 N GLY A 10 -2.034 -2.346 -5.939 1.00 0.00 N ATOM 134 CA GLY A 10 -0.680 -2.345 -5.439 1.00 0.00 C ATOM 135 C GLY A 10 -0.447 -1.196 -4.486 1.00 0.00 C ATOM 136 O GLY A 10 0.614 -1.082 -3.884 1.00 0.00 O ATOM 0 H GLY A 10 -2.748 -2.558 -5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.477 -3.288 -4.931 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.018 -2.275 -6.273 1.00 0.00 H new ATOM 140 N GLN A 11 -1.455 -0.355 -4.337 1.00 0.00 N ATOM 141 CA GLN A 11 -1.391 0.766 -3.410 1.00 0.00 C ATOM 142 C GLN A 11 -1.888 0.330 -2.041 1.00 0.00 C ATOM 143 O GLN A 11 -2.546 -0.695 -1.925 1.00 0.00 O ATOM 144 CB GLN A 11 -2.228 1.938 -3.918 1.00 0.00 C ATOM 145 CG GLN A 11 -1.384 3.101 -4.400 1.00 0.00 C ATOM 146 CD GLN A 11 -1.469 3.356 -5.884 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.390 4.228 -6.276 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -0.719 2.779 -6.669 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.334 -0.426 -4.849 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.354 1.092 -3.332 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.866 1.596 -4.733 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.887 2.280 -3.120 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.692 4.002 -3.870 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.343 2.915 -4.134 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.026 2.117 -6.319 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.789 2.963 -7.670 1.00 0.00 H new ATOM 157 N ASN A 12 -1.569 1.089 -1.003 1.00 0.00 N ATOM 158 CA ASN A 12 -1.985 0.714 0.344 1.00 0.00 C ATOM 159 C ASN A 12 -2.526 1.881 1.146 1.00 0.00 C ATOM 160 O ASN A 12 -3.647 1.801 1.625 1.00 0.00 O ATOM 161 CB ASN A 12 -0.863 0.019 1.120 1.00 0.00 C ATOM 162 CG ASN A 12 0.517 0.619 0.919 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.676 1.812 0.666 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.532 -0.219 1.059 1.00 0.00 N ATOM 0 H ASN A 12 -1.033 1.954 -1.063 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.802 0.006 0.205 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.104 0.046 2.183 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.834 -1.030 0.827 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.489 0.118 0.957 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.357 -1.202 1.269 1.00 0.00 H new ATOM 171 N LEU A 13 -1.726 2.936 1.296 1.00 0.00 N ATOM 172 CA LEU A 13 -2.091 4.131 2.087 1.00 0.00 C ATOM 173 C LEU A 13 -3.322 4.857 1.537 1.00 0.00 C ATOM 174 O LEU A 13 -3.256 6.010 1.105 1.00 0.00 O ATOM 175 CB LEU A 13 -0.900 5.086 2.164 1.00 0.00 C ATOM 176 CG LEU A 13 0.238 4.619 3.072 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.473 5.472 2.855 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.185 4.673 4.532 1.00 0.00 C ATOM 0 H LEU A 13 -0.799 2.995 0.873 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.354 3.786 3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.506 5.235 1.159 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.252 6.056 2.516 1.00 0.00 H new ATOM 0 HG LEU A 13 0.476 3.586 2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.274 5.126 3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.793 5.391 1.816 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.241 6.512 3.084 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.638 4.337 5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.450 5.697 4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.047 4.024 4.685 1.00 0.00 H new ATOM 190 N CYS A 14 -4.424 4.145 1.543 1.00 0.00 N ATOM 191 CA CYS A 14 -5.713 4.643 1.092 1.00 0.00 C ATOM 192 C CYS A 14 -6.832 3.852 1.766 1.00 0.00 C ATOM 193 O CYS A 14 -6.562 2.889 2.489 1.00 0.00 O ATOM 194 CB CYS A 14 -5.800 4.539 -0.433 1.00 0.00 C ATOM 195 SG CYS A 14 -4.802 3.203 -1.128 1.00 0.00 S ATOM 0 H CYS A 14 -4.456 3.179 1.869 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.823 5.692 1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.841 4.390 -0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.481 5.485 -0.872 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.580 2.235 -1.513 1.00 0.00 H new ATOM 201 N LEU A 15 -8.079 4.243 1.538 1.00 0.00 N ATOM 202 CA LEU A 15 -9.205 3.492 2.073 1.00 0.00 C ATOM 203 C LEU A 15 -9.494 2.319 1.154 1.00 0.00 C ATOM 204 O LEU A 15 -10.007 2.494 0.049 1.00 0.00 O ATOM 205 CB LEU A 15 -10.472 4.348 2.191 1.00 0.00 C ATOM 206 CG LEU A 15 -10.262 5.830 2.498 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.590 6.563 2.464 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.596 6.012 3.848 1.00 0.00 C ATOM 0 H LEU A 15 -8.334 5.066 0.993 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.934 3.155 3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.027 4.268 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.101 3.922 2.973 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.606 6.249 1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.429 7.618 2.684 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.036 6.463 1.474 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.261 6.135 3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.457 7.075 4.045 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.225 5.578 4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.627 5.514 3.846 1.00 0.00 H new ATOM 220 N CYS A 16 -9.147 1.131 1.595 1.00 0.00 N ATOM 221 CA CYS A 16 -9.373 -0.050 0.800 1.00 0.00 C ATOM 222 C CYS A 16 -10.630 -0.765 1.239 1.00 0.00 C ATOM 223 O CYS A 16 -11.609 -0.856 0.498 1.00 0.00 O ATOM 224 CB CYS A 16 -8.193 -1.004 0.911 1.00 0.00 C ATOM 225 SG CYS A 16 -8.438 -2.575 0.049 1.00 0.00 S ATOM 0 H CYS A 16 -8.708 0.959 2.499 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.487 0.268 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.305 -0.516 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.999 -1.205 1.965 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.599 -2.662 -0.941 1.00 0.00 H new ATOM 231 N GLU A 17 -10.587 -1.277 2.448 1.00 0.00 N ATOM 232 CA GLU A 17 -11.673 -2.075 2.972 1.00 0.00 C ATOM 233 C GLU A 17 -12.678 -1.212 3.681 1.00 0.00 C ATOM 234 O GLU A 17 -12.455 -0.769 4.804 1.00 0.00 O ATOM 235 CB GLU A 17 -11.152 -3.093 3.938 1.00 0.00 C ATOM 236 CG GLU A 17 -11.505 -4.515 3.574 1.00 0.00 C ATOM 237 CD GLU A 17 -11.133 -4.828 2.146 1.00 0.00 C ATOM 238 OE1 GLU A 17 -9.929 -4.755 1.811 1.00 0.00 O ATOM 239 OE2 GLU A 17 -12.052 -5.109 1.349 1.00 0.00 O ATOM 0 H GLU A 17 -9.805 -1.154 3.092 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.153 -2.573 2.130 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.067 -3.002 3.998 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.546 -2.873 4.930 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.989 -5.202 4.245 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.574 -4.673 3.716 1.00 0.00 H new ATOM 246 N GLY A 18 -13.794 -1.050 3.037 1.00 0.00 N ATOM 247 CA GLY A 18 -14.820 -0.134 3.497 1.00 0.00 C ATOM 248 C GLY A 18 -14.270 1.258 3.744 1.00 0.00 C ATOM 249 O GLY A 18 -14.242 2.094 2.843 1.00 0.00 O ATOM 0 H GLY A 18 -14.029 -1.544 2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.618 -0.082 2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.262 -0.517 4.416 1.00 0.00 H new ATOM 253 N SER A 19 -13.820 1.490 4.968 1.00 0.00 N ATOM 254 CA SER A 19 -13.244 2.764 5.363 1.00 0.00 C ATOM 255 C SER A 19 -11.841 2.587 5.940 1.00 0.00 C ATOM 256 O SER A 19 -11.206 3.551 6.372 1.00 0.00 O ATOM 257 CB SER A 19 -14.141 3.406 6.409 1.00 0.00 C ATOM 258 OG SER A 19 -14.757 2.415 7.219 1.00 0.00 O ATOM 0 H SER A 19 -13.845 0.797 5.716 1.00 0.00 H new ATOM 0 HA SER A 19 -13.168 3.398 4.480 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.555 4.080 7.033 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.905 4.009 5.919 1.00 0.00 H new ATOM 0 HG SER A 19 -15.329 2.848 7.887 1.00 0.00 H new ATOM 264 N ASN A 20 -11.370 1.349 5.948 1.00 0.00 N ATOM 265 CA ASN A 20 -10.084 1.016 6.546 1.00 0.00 C ATOM 266 C ASN A 20 -8.944 1.574 5.716 1.00 0.00 C ATOM 267 O ASN A 20 -8.843 1.306 4.513 1.00 0.00 O ATOM 268 CB ASN A 20 -9.923 -0.504 6.686 1.00 0.00 C ATOM 269 CG ASN A 20 -10.817 -1.112 7.759 1.00 0.00 C ATOM 270 OD1 ASN A 20 -11.923 -0.451 8.070 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -10.505 -2.163 8.318 1.00 0.00 N flip ATOM 0 H ASN A 20 -11.863 0.552 5.544 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.054 1.467 7.538 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.146 -0.975 5.729 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.883 -0.732 6.919 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.646 -2.646 8.054 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.105 -2.551 9.046 1.00 0.00 H new ATOM 278 N VAL A 21 -8.089 2.346 6.363 1.00 0.00 N ATOM 279 CA VAL A 21 -6.937 2.926 5.699 1.00 0.00 C ATOM 280 C VAL A 21 -5.774 1.956 5.772 1.00 0.00 C ATOM 281 O VAL A 21 -5.169 1.779 6.831 1.00 0.00 O ATOM 282 CB VAL A 21 -6.493 4.259 6.342 1.00 0.00 C ATOM 283 CG1 VAL A 21 -5.581 5.028 5.399 1.00 0.00 C ATOM 284 CG2 VAL A 21 -7.687 5.103 6.757 1.00 0.00 C ATOM 0 H VAL A 21 -8.172 2.586 7.351 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.228 3.124 4.667 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.932 4.024 7.247 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.278 5.964 5.868 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.697 4.430 5.179 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.113 5.242 4.472 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.337 6.033 7.205 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.295 5.329 5.881 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.286 4.553 7.483 1.00 0.00 H new ATOM 294 N CYS A 22 -5.474 1.311 4.660 1.00 0.00 N ATOM 295 CA CYS A 22 -4.362 0.384 4.619 1.00 0.00 C ATOM 296 C CYS A 22 -3.046 1.154 4.644 1.00 0.00 C ATOM 297 O CYS A 22 -3.003 2.327 4.263 1.00 0.00 O ATOM 298 CB CYS A 22 -4.432 -0.525 3.385 1.00 0.00 C ATOM 299 SG CYS A 22 -4.512 -2.277 3.797 1.00 0.00 S ATOM 0 H CYS A 22 -5.981 1.411 3.781 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.419 -0.256 5.499 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.308 -0.257 2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.558 -0.345 2.759 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.708 -2.725 3.556 1.00 0.00 H new ATOM 305 N GLY A 23 -1.986 0.501 5.108 1.00 0.00 N ATOM 306 CA GLY A 23 -0.694 1.149 5.206 1.00 0.00 C ATOM 307 C GLY A 23 0.426 0.226 4.783 1.00 0.00 C ATOM 308 O GLY A 23 0.248 -0.590 3.883 1.00 0.00 O ATOM 0 H GLY A 23 -2.001 -0.470 5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.686 2.042 4.581 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.528 1.477 6.232 1.00 0.00 H new ATOM 312 N GLN A 24 1.566 0.310 5.450 1.00 0.00 N ATOM 313 CA GLN A 24 2.714 -0.484 5.055 1.00 0.00 C ATOM 314 C GLN A 24 2.653 -1.855 5.703 1.00 0.00 C ATOM 315 O GLN A 24 2.282 -2.000 6.872 1.00 0.00 O ATOM 316 CB GLN A 24 4.030 0.210 5.417 1.00 0.00 C ATOM 317 CG GLN A 24 4.251 1.544 4.708 1.00 0.00 C ATOM 318 CD GLN A 24 3.840 1.517 3.247 1.00 0.00 C ATOM 319 OE1 GLN A 24 4.608 1.113 2.377 1.00 0.00 O ATOM 320 NE2 GLN A 24 2.631 1.977 2.967 1.00 0.00 N ATOM 0 H GLN A 24 1.719 0.913 6.258 1.00 0.00 H new ATOM 0 HA GLN A 24 2.682 -0.597 3.971 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.056 0.375 6.494 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.858 -0.458 5.177 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.686 2.321 5.224 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.304 1.816 4.778 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.023 2.303 3.718 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.307 2.005 2.000 1.00 0.00 H new ATOM 329 N GLY A 25 3.006 -2.857 4.923 1.00 0.00 N ATOM 330 CA GLY A 25 2.837 -4.227 5.344 1.00 0.00 C ATOM 331 C GLY A 25 1.604 -4.831 4.715 1.00 0.00 C ATOM 332 O GLY A 25 1.369 -6.038 4.799 1.00 0.00 O ATOM 0 H GLY A 25 3.412 -2.745 3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.716 -4.809 5.066 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.756 -4.271 6.430 1.00 0.00 H new ATOM 336 N ASN A 26 0.811 -3.976 4.086 1.00 0.00 N ATOM 337 CA ASN A 26 -0.345 -4.415 3.328 1.00 0.00 C ATOM 338 C ASN A 26 -0.276 -3.871 1.913 1.00 0.00 C ATOM 339 O ASN A 26 0.456 -2.916 1.636 1.00 0.00 O ATOM 340 CB ASN A 26 -1.649 -3.963 3.990 1.00 0.00 C ATOM 341 CG ASN A 26 -1.933 -4.687 5.292 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.531 -5.764 5.299 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.533 -4.092 6.405 1.00 0.00 N ATOM 0 H ASN A 26 0.952 -2.966 4.088 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.334 -5.505 3.302 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.601 -2.891 4.180 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.477 -4.128 3.300 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.717 -4.526 7.310 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.040 -3.200 6.358 1.00 0.00 H new ATOM 350 N LYS A 27 -1.023 -4.491 1.023 1.00 0.00 N ATOM 351 CA LYS A 27 -1.104 -4.055 -0.354 1.00 0.00 C ATOM 352 C LYS A 27 -2.524 -4.262 -0.872 1.00 0.00 C ATOM 353 O LYS A 27 -3.023 -5.386 -0.893 1.00 0.00 O ATOM 354 CB LYS A 27 -0.106 -4.828 -1.218 1.00 0.00 C ATOM 355 CG LYS A 27 -0.111 -4.410 -2.680 1.00 0.00 C ATOM 356 CD LYS A 27 1.142 -4.886 -3.398 1.00 0.00 C ATOM 357 CE LYS A 27 1.199 -6.403 -3.513 1.00 0.00 C ATOM 358 NZ LYS A 27 0.222 -6.930 -4.502 1.00 0.00 N ATOM 0 H LYS A 27 -1.591 -5.311 1.235 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.854 -2.995 -0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.896 -4.688 -0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.331 -5.893 -1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.993 -4.819 -3.174 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.182 -3.324 -2.749 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.176 -4.446 -4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.022 -4.531 -2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.205 -6.706 -3.803 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.001 -6.847 -2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.332 -7.961 -4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.744 -6.709 -4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.394 -6.489 -5.428 1.00 0.00 H new ATOM 372 N CYS A 28 -3.175 -3.190 -1.278 1.00 0.00 N ATOM 373 CA CYS A 28 -4.536 -3.277 -1.774 1.00 0.00 C ATOM 374 C CYS A 28 -4.536 -3.529 -3.269 1.00 0.00 C ATOM 375 O CYS A 28 -3.806 -2.881 -4.018 1.00 0.00 O ATOM 376 CB CYS A 28 -5.310 -1.996 -1.468 1.00 0.00 C ATOM 377 SG CYS A 28 -6.924 -1.906 -2.273 1.00 0.00 S ATOM 0 H CYS A 28 -2.784 -2.248 -1.275 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.026 -4.109 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.448 -1.915 -0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.712 -1.139 -1.778 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.850 -1.757 -1.373 1.00 0.00 H new ATOM 383 N ILE A 29 -5.342 -4.477 -3.700 1.00 0.00 N ATOM 384 CA ILE A 29 -5.444 -4.795 -5.109 1.00 0.00 C ATOM 385 C ILE A 29 -6.896 -4.791 -5.562 1.00 0.00 C ATOM 386 O ILE A 29 -7.748 -5.479 -4.994 1.00 0.00 O ATOM 387 CB ILE A 29 -4.788 -6.151 -5.444 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.208 -7.211 -4.427 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.274 -6.009 -5.482 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.701 -8.604 -4.744 1.00 0.00 C ATOM 0 H ILE A 29 -5.937 -5.042 -3.094 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.902 -4.020 -5.650 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.127 -6.471 -6.429 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.845 -6.919 -3.442 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.296 -7.235 -4.371 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.824 -6.973 -5.719 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.996 -5.281 -6.244 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.916 -5.671 -4.510 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.041 -9.299 -3.976 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.085 -8.919 -5.714 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.611 -8.597 -4.770 1.00 0.00 H new ATOM 402 N LEU A 30 -7.169 -3.970 -6.557 1.00 0.00 N ATOM 403 CA LEU A 30 -8.480 -3.895 -7.158 1.00 0.00 C ATOM 404 C LEU A 30 -8.660 -5.051 -8.126 1.00 0.00 C ATOM 405 O LEU A 30 -8.191 -5.000 -9.265 1.00 0.00 O ATOM 406 CB LEU A 30 -8.673 -2.560 -7.892 1.00 0.00 C ATOM 407 CG LEU A 30 -8.756 -1.312 -7.003 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.402 -0.968 -6.399 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.299 -0.133 -7.795 1.00 0.00 C ATOM 0 H LEU A 30 -6.485 -3.336 -6.970 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.229 -3.958 -6.369 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.847 -2.430 -8.592 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.586 -2.622 -8.484 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.440 -1.531 -6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.497 -0.079 -5.775 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.052 -1.802 -5.791 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.686 -0.776 -7.198 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.352 0.745 -7.151 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.639 0.074 -8.637 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.296 -0.372 -8.166 1.00 0.00 H new ATOM 518 N GLN A 38 -9.401 -5.120 -2.238 1.00 0.00 N ATOM 519 CA GLN A 38 -9.105 -5.905 -1.032 1.00 0.00 C ATOM 520 C GLN A 38 -7.664 -5.705 -0.550 1.00 0.00 C ATOM 521 O GLN A 38 -6.743 -5.543 -1.355 1.00 0.00 O ATOM 522 CB GLN A 38 -9.352 -7.393 -1.331 1.00 0.00 C ATOM 523 CG GLN A 38 -9.081 -8.331 -0.161 1.00 0.00 C ATOM 524 CD GLN A 38 -10.084 -8.183 0.964 1.00 0.00 C ATOM 525 OE1 GLN A 38 -11.318 -7.855 0.622 1.00 0.00 O flip ATOM 526 NE2 GLN A 38 -9.754 -8.381 2.131 1.00 0.00 N flip ATOM 0 HA GLN A 38 -9.763 -5.560 -0.234 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -10.387 -7.519 -1.648 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.723 -7.690 -2.170 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.094 -9.361 -0.518 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.080 -8.140 0.225 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.791 -8.632 2.353 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.443 -8.294 2.878 1.00 0.00 H new ATOM 535 N CYS A 39 -7.491 -5.724 0.770 1.00 0.00 N ATOM 536 CA CYS A 39 -6.184 -5.598 1.394 1.00 0.00 C ATOM 537 C CYS A 39 -5.532 -6.962 1.566 1.00 0.00 C ATOM 538 O CYS A 39 -5.989 -7.782 2.365 1.00 0.00 O ATOM 539 CB CYS A 39 -6.308 -4.948 2.772 1.00 0.00 C ATOM 540 SG CYS A 39 -6.945 -3.255 2.768 1.00 0.00 S ATOM 0 H CYS A 39 -8.258 -5.828 1.435 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.570 -4.977 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.962 -5.564 3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.327 -4.949 3.247 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.722 -3.086 1.740 1.00 0.00 H new ATOM 546 N VAL A 40 -4.484 -7.210 0.807 1.00 0.00 N ATOM 547 CA VAL A 40 -3.688 -8.404 0.986 1.00 0.00 C ATOM 548 C VAL A 40 -2.395 -8.042 1.708 1.00 0.00 C ATOM 549 O VAL A 40 -2.000 -6.877 1.729 1.00 0.00 O ATOM 550 CB VAL A 40 -3.401 -9.052 -0.381 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.242 -8.376 -1.100 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.161 -10.548 -0.241 1.00 0.00 C ATOM 0 H VAL A 40 -4.164 -6.597 0.057 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.233 -9.128 1.592 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.289 -8.909 -0.996 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.074 -8.865 -2.060 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.479 -7.325 -1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.341 -8.453 -0.491 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.961 -10.978 -1.223 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.305 -10.720 0.412 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.045 -11.020 0.188 1.00 0.00 H new ATOM 562 N THR A 41 -1.746 -9.020 2.310 1.00 0.00 N ATOM 563 CA THR A 41 -0.537 -8.754 3.062 1.00 0.00 C ATOM 564 C THR A 41 0.694 -8.836 2.169 1.00 0.00 C ATOM 565 O THR A 41 0.890 -9.810 1.438 1.00 0.00 O ATOM 566 CB THR A 41 -0.400 -9.720 4.250 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.788 -11.044 3.857 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.258 -9.263 5.417 1.00 0.00 C ATOM 0 H THR A 41 -2.033 -9.999 2.293 1.00 0.00 H new ATOM 0 HA THR A 41 -0.610 -7.739 3.452 1.00 0.00 H new ATOM 0 HB THR A 41 0.644 -9.727 4.564 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.696 -11.652 4.620 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.146 -9.961 6.247 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.942 -8.269 5.734 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.303 -9.230 5.109 1.00 0.00 H new ATOM 576 N GLY A 42 1.503 -7.792 2.223 1.00 0.00 N ATOM 577 CA GLY A 42 2.688 -7.711 1.398 1.00 0.00 C ATOM 578 C GLY A 42 3.355 -6.362 1.529 1.00 0.00 C ATOM 579 O GLY A 42 3.518 -5.853 2.636 1.00 0.00 O ATOM 0 H GLY A 42 1.357 -6.988 2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.388 -8.495 1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.421 -7.888 0.356 1.00 0.00 H new ATOM 583 N GLU A 43 3.726 -5.775 0.408 1.00 0.00 N ATOM 584 CA GLU A 43 4.289 -4.437 0.401 1.00 0.00 C ATOM 585 C GLU A 43 3.738 -3.648 -0.779 1.00 0.00 C ATOM 586 O GLU A 43 4.021 -3.954 -1.938 1.00 0.00 O ATOM 587 CB GLU A 43 5.829 -4.463 0.389 1.00 0.00 C ATOM 588 CG GLU A 43 6.460 -5.346 -0.682 1.00 0.00 C ATOM 589 CD GLU A 43 6.458 -6.818 -0.317 1.00 0.00 C ATOM 590 OE1 GLU A 43 7.127 -7.192 0.664 1.00 0.00 O ATOM 591 OE2 GLU A 43 5.793 -7.609 -1.016 1.00 0.00 O ATOM 0 H GLU A 43 3.648 -6.205 -0.514 1.00 0.00 H new ATOM 0 HA GLU A 43 3.992 -3.938 1.324 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.192 -3.444 0.256 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.177 -4.800 1.365 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.922 -5.210 -1.620 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.486 -5.022 -0.853 1.00 0.00 H new ATOM 598 N GLY A 44 2.921 -2.652 -0.474 1.00 0.00 N ATOM 599 CA GLY A 44 2.277 -1.879 -1.505 1.00 0.00 C ATOM 600 C GLY A 44 3.004 -0.584 -1.795 1.00 0.00 C ATOM 601 O GLY A 44 4.209 -0.471 -1.573 1.00 0.00 O ATOM 0 H GLY A 44 2.694 -2.366 0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.219 -2.472 -2.418 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.253 -1.658 -1.203 1.00 0.00 H new ATOM 605 N THR A 45 2.262 0.397 -2.266 1.00 0.00 N ATOM 606 CA THR A 45 2.819 1.695 -2.594 1.00 0.00 C ATOM 607 C THR A 45 1.919 2.798 -2.058 1.00 0.00 C ATOM 608 O THR A 45 0.693 2.680 -2.109 1.00 0.00 O ATOM 609 CB THR A 45 2.967 1.869 -4.119 1.00 0.00 C ATOM 610 OG1 THR A 45 2.523 0.687 -4.803 1.00 0.00 O ATOM 611 CG2 THR A 45 4.411 2.163 -4.498 1.00 0.00 C ATOM 0 H THR A 45 1.259 0.319 -2.432 1.00 0.00 H new ATOM 0 HA THR A 45 3.805 1.759 -2.134 1.00 0.00 H new ATOM 0 HB THR A 45 2.348 2.714 -4.419 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.621 0.812 -5.770 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.487 2.281 -5.579 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.736 3.081 -4.009 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.047 1.337 -4.178 1.00 0.00 H new ATOM 619 N PRO A 46 2.511 3.863 -1.501 1.00 0.00 N ATOM 620 CA PRO A 46 1.758 5.034 -1.060 1.00 0.00 C ATOM 621 C PRO A 46 0.963 5.631 -2.208 1.00 0.00 C ATOM 622 O PRO A 46 1.484 5.783 -3.315 1.00 0.00 O ATOM 623 CB PRO A 46 2.839 6.011 -0.586 1.00 0.00 C ATOM 624 CG PRO A 46 4.016 5.156 -0.277 1.00 0.00 C ATOM 625 CD PRO A 46 3.954 4.008 -1.247 1.00 0.00 C ATOM 0 HA PRO A 46 1.033 4.796 -0.282 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.075 6.744 -1.357 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.512 6.566 0.293 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.945 5.714 -0.390 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.981 4.800 0.753 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.505 4.224 -2.163 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.382 3.099 -0.824 1.00 0.00 H new ATOM 633 N LYS A 47 -0.290 5.969 -1.950 1.00 0.00 N ATOM 634 CA LYS A 47 -1.160 6.471 -2.986 1.00 0.00 C ATOM 635 C LYS A 47 -1.004 7.983 -3.094 1.00 0.00 C ATOM 636 O LYS A 47 -1.346 8.717 -2.164 1.00 0.00 O ATOM 637 CB LYS A 47 -2.610 6.120 -2.665 1.00 0.00 C ATOM 638 CG LYS A 47 -3.512 6.210 -3.873 1.00 0.00 C ATOM 639 CD LYS A 47 -4.898 6.697 -3.505 1.00 0.00 C ATOM 640 CE LYS A 47 -5.605 7.254 -4.724 1.00 0.00 C ATOM 641 NZ LYS A 47 -6.894 7.905 -4.378 1.00 0.00 N ATOM 0 H LYS A 47 -0.722 5.902 -1.029 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.889 6.012 -3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.654 5.110 -2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.979 6.792 -1.890 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.072 6.886 -4.606 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.585 5.231 -4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.479 5.876 -3.084 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.828 7.465 -2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.957 7.977 -5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.786 6.449 -5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.182 8.537 -5.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.623 7.177 -4.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.781 8.457 -3.504 1.00 0.00 H new