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 -41:sc= -0.99! USER MOD Set 1.2: A 14 CYS SG : rot 118:sc= -1.66! USER MOD Set 1.3: A 16 CYS SG : rot -142:sc= -4.01! USER MOD Set 1.4: A 22 CYS SG : rot 166:sc= -2.83! USER MOD Set 1.5: A 28 CYS SG : rot -68:sc= -2.25! USER MOD Set 1.6: A 39 CYS SG : rot -154:sc= -5.1! USER MOD Set 2.1: A 12 ASN : amide:sc= 0.424 K(o=-0.0051,f=-7.7!) USER MOD Set 2.2: A 24 GLN :FLIP amide:sc= -0.429 F(o=-0.74,f=-0.0051) USER MOD Set 3.1: A 4 THR OG1 : rot -25:sc= -1.57! USER MOD Set 3.2: A 47 LYS NZ :NH3+ -159:sc= -0.536 (180deg=-0.973) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.562 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.95 F(o=-4.1!,f=-1.9) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0455 F(o=-1.9!,f=-0.045) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.083) USER MOD Single : A 38 GLN : amide:sc= 0.118 K(o=0.12,f=-0.73) USER MOD Single : A 41 THR OG1 : rot 42:sc= 0.0201 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0821 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -8.141 9.187 0.544 1.00 0.00 N ATOM 57 CA THR A 4 -9.103 8.958 -0.511 1.00 0.00 C ATOM 58 C THR A 4 -9.228 7.465 -0.750 1.00 0.00 C ATOM 59 O THR A 4 -8.707 6.670 0.033 1.00 0.00 O ATOM 60 CB THR A 4 -8.666 9.650 -1.816 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.402 9.125 -2.244 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.557 11.156 -1.626 1.00 0.00 C ATOM 0 HA THR A 4 -10.063 9.375 -0.206 1.00 0.00 H new ATOM 0 HB THR A 4 -9.422 9.453 -2.576 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.919 8.765 -1.471 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.247 11.619 -2.563 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.526 11.556 -1.327 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.820 11.373 -0.853 1.00 0.00 H new ATOM 70 N ASP A 5 -9.870 7.070 -1.832 1.00 0.00 N ATOM 71 CA ASP A 5 -9.960 5.658 -2.160 1.00 0.00 C ATOM 72 C ASP A 5 -8.739 5.261 -2.978 1.00 0.00 C ATOM 73 O ASP A 5 -7.935 6.117 -3.358 1.00 0.00 O ATOM 74 CB ASP A 5 -11.241 5.350 -2.948 1.00 0.00 C ATOM 75 CG ASP A 5 -12.515 5.591 -2.156 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.949 6.759 -2.053 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.104 4.612 -1.651 1.00 0.00 O ATOM 0 H ASP A 5 -10.332 7.696 -2.492 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.993 5.084 -1.234 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.261 5.965 -3.848 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.216 4.310 -3.273 1.00 0.00 H new ATOM 82 N CYS A 6 -8.587 3.970 -3.224 1.00 0.00 N ATOM 83 CA CYS A 6 -7.432 3.457 -3.949 1.00 0.00 C ATOM 84 C CYS A 6 -7.522 3.785 -5.434 1.00 0.00 C ATOM 85 O CYS A 6 -8.580 3.656 -6.049 1.00 0.00 O ATOM 86 CB CYS A 6 -7.315 1.948 -3.751 1.00 0.00 C ATOM 87 SG CYS A 6 -7.399 1.437 -2.022 1.00 0.00 S ATOM 0 H CYS A 6 -9.252 3.254 -2.931 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.541 3.941 -3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.113 1.454 -4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.372 1.606 -4.177 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.717 2.267 -1.290 1.00 0.00 H new ATOM 93 N THR A 7 -6.404 4.218 -5.993 1.00 0.00 N ATOM 94 CA THR A 7 -6.334 4.582 -7.402 1.00 0.00 C ATOM 95 C THR A 7 -5.664 3.471 -8.217 1.00 0.00 C ATOM 96 O THR A 7 -5.862 3.362 -9.428 1.00 0.00 O ATOM 97 CB THR A 7 -5.549 5.902 -7.580 1.00 0.00 C ATOM 98 OG1 THR A 7 -6.099 6.918 -6.728 1.00 0.00 O ATOM 99 CG2 THR A 7 -5.586 6.382 -9.023 1.00 0.00 C ATOM 0 H THR A 7 -5.524 4.327 -5.489 1.00 0.00 H new ATOM 0 HA THR A 7 -7.352 4.720 -7.765 1.00 0.00 H new ATOM 0 HB THR A 7 -4.511 5.710 -7.308 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.596 7.751 -6.845 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.024 7.312 -9.112 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.140 5.626 -9.669 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.620 6.553 -9.323 1.00 0.00 H new ATOM 107 N GLU A 8 -4.884 2.634 -7.546 1.00 0.00 N ATOM 108 CA GLU A 8 -4.143 1.589 -8.228 1.00 0.00 C ATOM 109 C GLU A 8 -4.172 0.304 -7.429 1.00 0.00 C ATOM 110 O GLU A 8 -4.353 0.316 -6.208 1.00 0.00 O ATOM 111 CB GLU A 8 -2.689 2.007 -8.436 1.00 0.00 C ATOM 112 CG GLU A 8 -1.964 1.189 -9.490 1.00 0.00 C ATOM 113 CD GLU A 8 -0.536 1.634 -9.702 1.00 0.00 C ATOM 114 OE1 GLU A 8 -0.329 2.650 -10.398 1.00 0.00 O ATOM 115 OE2 GLU A 8 0.382 0.969 -9.182 1.00 0.00 O ATOM 0 H GLU A 8 -4.750 2.660 -6.535 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.617 1.426 -9.196 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.660 3.059 -8.721 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.156 1.918 -7.490 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.972 0.139 -9.197 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.505 1.260 -10.433 1.00 0.00 H new ATOM 122 N SER A 9 -3.980 -0.791 -8.130 1.00 0.00 N ATOM 123 CA SER A 9 -3.880 -2.093 -7.515 1.00 0.00 C ATOM 124 C SER A 9 -2.422 -2.361 -7.187 1.00 0.00 C ATOM 125 O SER A 9 -1.602 -2.597 -8.075 1.00 0.00 O ATOM 126 CB SER A 9 -4.429 -3.166 -8.452 1.00 0.00 C ATOM 127 OG SER A 9 -5.760 -2.863 -8.837 1.00 0.00 O ATOM 0 H SER A 9 -3.889 -0.802 -9.146 1.00 0.00 H new ATOM 0 HA SER A 9 -4.471 -2.118 -6.599 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.797 -3.241 -9.337 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.400 -4.137 -7.957 1.00 0.00 H new ATOM 0 HG SER A 9 -6.094 -3.561 -9.439 1.00 0.00 H new ATOM 133 N GLY A 10 -2.110 -2.314 -5.911 1.00 0.00 N ATOM 134 CA GLY A 10 -0.736 -2.333 -5.478 1.00 0.00 C ATOM 135 C GLY A 10 -0.429 -1.145 -4.600 1.00 0.00 C ATOM 136 O GLY A 10 0.687 -0.989 -4.114 1.00 0.00 O ATOM 0 H GLY A 10 -2.793 -2.262 -5.155 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.536 -3.255 -4.932 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.077 -2.328 -6.346 1.00 0.00 H new ATOM 140 N GLN A 11 -1.435 -0.309 -4.392 1.00 0.00 N ATOM 141 CA GLN A 11 -1.326 0.801 -3.455 1.00 0.00 C ATOM 142 C GLN A 11 -1.728 0.328 -2.065 1.00 0.00 C ATOM 143 O GLN A 11 -1.888 -0.868 -1.844 1.00 0.00 O ATOM 144 CB GLN A 11 -2.222 1.965 -3.890 1.00 0.00 C ATOM 145 CG GLN A 11 -1.428 3.201 -4.259 1.00 0.00 C ATOM 146 CD GLN A 11 -1.251 3.397 -5.742 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.119 4.201 -6.331 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -0.320 2.869 -6.344 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.339 -0.378 -4.860 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.294 1.151 -3.439 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.825 1.656 -4.744 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.913 2.208 -3.083 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.926 4.077 -3.844 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.445 3.142 -3.791 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.326 2.255 -5.847 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.192 3.044 -7.341 1.00 0.00 H new ATOM 157 N ASN A 12 -1.863 1.249 -1.119 1.00 0.00 N ATOM 158 CA ASN A 12 -2.285 0.871 0.228 1.00 0.00 C ATOM 159 C ASN A 12 -2.871 2.026 1.030 1.00 0.00 C ATOM 160 O ASN A 12 -3.969 1.894 1.556 1.00 0.00 O ATOM 161 CB ASN A 12 -1.147 0.230 1.018 1.00 0.00 C ATOM 162 CG ASN A 12 0.200 0.923 0.888 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.295 2.118 0.619 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.258 0.162 1.112 1.00 0.00 N ATOM 0 H ASN A 12 -1.691 2.245 -1.253 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.080 0.140 0.078 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.425 0.206 2.072 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.038 -0.805 0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.194 0.564 1.064 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.138 -0.827 1.333 1.00 0.00 H new ATOM 171 N LEU A 13 -2.111 3.115 1.159 1.00 0.00 N ATOM 172 CA LEU A 13 -2.523 4.322 1.908 1.00 0.00 C ATOM 173 C LEU A 13 -3.783 4.975 1.338 1.00 0.00 C ATOM 174 O LEU A 13 -3.767 6.122 0.883 1.00 0.00 O ATOM 175 CB LEU A 13 -1.380 5.339 1.928 1.00 0.00 C ATOM 176 CG LEU A 13 -0.200 4.976 2.834 1.00 0.00 C ATOM 177 CD1 LEU A 13 0.978 5.898 2.569 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.610 5.066 4.298 1.00 0.00 C ATOM 0 H LEU A 13 -1.182 3.193 0.746 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.759 3.999 2.922 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.010 5.466 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.778 6.303 2.245 1.00 0.00 H new ATOM 0 HG LEU A 13 0.100 3.952 2.613 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.807 5.625 3.222 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.288 5.802 1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.685 6.929 2.766 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.239 4.805 4.930 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.932 6.083 4.524 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.431 4.375 4.489 1.00 0.00 H new ATOM 190 N CYS A 14 -4.859 4.219 1.354 1.00 0.00 N ATOM 191 CA CYS A 14 -6.156 4.668 0.880 1.00 0.00 C ATOM 192 C CYS A 14 -7.272 3.889 1.581 1.00 0.00 C ATOM 193 O CYS A 14 -7.007 2.877 2.238 1.00 0.00 O ATOM 194 CB CYS A 14 -6.219 4.500 -0.638 1.00 0.00 C ATOM 195 SG CYS A 14 -5.195 3.155 -1.275 1.00 0.00 S ATOM 0 H CYS A 14 -4.861 3.260 1.701 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.296 5.723 1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.254 4.324 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.909 5.433 -1.109 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.952 2.270 -1.852 1.00 0.00 H new ATOM 201 N LEU A 15 -8.514 4.360 1.459 1.00 0.00 N ATOM 202 CA LEU A 15 -9.653 3.651 2.037 1.00 0.00 C ATOM 203 C LEU A 15 -10.026 2.493 1.128 1.00 0.00 C ATOM 204 O LEU A 15 -10.814 2.652 0.194 1.00 0.00 O ATOM 205 CB LEU A 15 -10.878 4.554 2.203 1.00 0.00 C ATOM 206 CG LEU A 15 -10.600 6.061 2.296 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.896 6.845 2.211 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.869 6.402 3.579 1.00 0.00 C ATOM 0 H LEU A 15 -8.754 5.222 0.969 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.356 3.302 3.026 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.548 4.380 1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.411 4.247 3.103 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.963 6.337 1.456 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.681 7.911 2.279 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.388 6.633 1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.552 6.554 3.032 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.685 7.476 3.619 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.477 6.106 4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.918 5.870 3.609 1.00 0.00 H new ATOM 220 N CYS A 16 -9.456 1.341 1.392 1.00 0.00 N ATOM 221 CA CYS A 16 -9.631 0.203 0.528 1.00 0.00 C ATOM 222 C CYS A 16 -10.797 -0.660 0.983 1.00 0.00 C ATOM 223 O CYS A 16 -11.809 -0.778 0.294 1.00 0.00 O ATOM 224 CB CYS A 16 -8.347 -0.616 0.505 1.00 0.00 C ATOM 225 SG CYS A 16 -8.305 -1.927 -0.738 1.00 0.00 S ATOM 0 H CYS A 16 -8.864 1.169 2.204 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.856 0.561 -0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.507 0.057 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.200 -1.062 1.488 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.712 -2.974 -0.245 1.00 0.00 H new ATOM 231 N GLU A 17 -10.655 -1.244 2.154 1.00 0.00 N ATOM 232 CA GLU A 17 -11.635 -2.194 2.653 1.00 0.00 C ATOM 233 C GLU A 17 -12.781 -1.481 3.313 1.00 0.00 C ATOM 234 O GLU A 17 -12.680 -1.054 4.452 1.00 0.00 O ATOM 235 CB GLU A 17 -11.021 -3.086 3.677 1.00 0.00 C ATOM 236 CG GLU A 17 -11.386 -4.552 3.537 1.00 0.00 C ATOM 237 CD GLU A 17 -10.646 -5.425 4.527 1.00 0.00 C ATOM 238 OE1 GLU A 17 -9.530 -5.884 4.205 1.00 0.00 O ATOM 239 OE2 GLU A 17 -11.171 -5.654 5.633 1.00 0.00 O ATOM 0 H GLU A 17 -9.869 -1.079 2.782 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.988 -2.772 1.799 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.937 -2.988 3.622 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.322 -2.743 4.667 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.460 -4.672 3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.162 -4.885 2.524 1.00 0.00 H new ATOM 246 N GLY A 18 -13.869 -1.424 2.614 1.00 0.00 N ATOM 247 CA GLY A 18 -15.022 -0.660 3.059 1.00 0.00 C ATOM 248 C GLY A 18 -14.650 0.772 3.407 1.00 0.00 C ATOM 249 O GLY A 18 -14.580 1.637 2.532 1.00 0.00 O ATOM 0 H GLY A 18 -13.997 -1.899 1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.781 -0.659 2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.464 -1.143 3.931 1.00 0.00 H new ATOM 253 N SER A 19 -14.397 1.015 4.686 1.00 0.00 N ATOM 254 CA SER A 19 -13.934 2.313 5.150 1.00 0.00 C ATOM 255 C SER A 19 -12.584 2.198 5.862 1.00 0.00 C ATOM 256 O SER A 19 -12.141 3.135 6.526 1.00 0.00 O ATOM 257 CB SER A 19 -14.966 2.928 6.089 1.00 0.00 C ATOM 258 OG SER A 19 -15.492 1.954 6.977 1.00 0.00 O ATOM 0 H SER A 19 -14.506 0.322 5.426 1.00 0.00 H new ATOM 0 HA SER A 19 -13.805 2.957 4.280 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.507 3.735 6.660 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.775 3.369 5.507 1.00 0.00 H new ATOM 0 HG SER A 19 -16.150 2.373 7.570 1.00 0.00 H new ATOM 264 N ASN A 20 -11.942 1.044 5.737 1.00 0.00 N ATOM 265 CA ASN A 20 -10.637 0.818 6.348 1.00 0.00 C ATOM 266 C ASN A 20 -9.558 1.577 5.600 1.00 0.00 C ATOM 267 O ASN A 20 -9.408 1.437 4.384 1.00 0.00 O ATOM 268 CB ASN A 20 -10.270 -0.672 6.373 1.00 0.00 C ATOM 269 CG ASN A 20 -11.062 -1.482 7.385 1.00 0.00 C ATOM 270 OD1 ASN A 20 -12.319 -1.126 7.593 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -10.545 -2.434 7.965 1.00 0.00 N flip ATOM 0 H ASN A 20 -12.305 0.246 5.216 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.701 1.179 7.374 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.430 -1.093 5.380 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.207 -0.771 6.594 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.572 -2.678 7.778 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.088 -2.980 8.633 1.00 0.00 H new ATOM 278 N VAL A 21 -8.810 2.372 6.337 1.00 0.00 N ATOM 279 CA VAL A 21 -7.696 3.122 5.786 1.00 0.00 C ATOM 280 C VAL A 21 -6.438 2.283 5.882 1.00 0.00 C ATOM 281 O VAL A 21 -5.858 2.146 6.961 1.00 0.00 O ATOM 282 CB VAL A 21 -7.464 4.432 6.563 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.501 5.342 5.818 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.779 5.139 6.850 1.00 0.00 C ATOM 0 H VAL A 21 -8.956 2.518 7.336 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.930 3.363 4.749 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.010 4.178 7.521 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.354 6.260 6.387 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.544 4.835 5.693 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.914 5.584 4.839 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.585 6.060 7.399 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.278 5.375 5.910 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.419 4.489 7.447 1.00 0.00 H new ATOM 294 N CYS A 22 -6.029 1.703 4.775 1.00 0.00 N ATOM 295 CA CYS A 22 -4.857 0.859 4.772 1.00 0.00 C ATOM 296 C CYS A 22 -3.586 1.676 4.595 1.00 0.00 C ATOM 297 O CYS A 22 -3.633 2.843 4.200 1.00 0.00 O ATOM 298 CB CYS A 22 -4.977 -0.222 3.698 1.00 0.00 C ATOM 299 SG CYS A 22 -5.644 -1.769 4.345 1.00 0.00 S ATOM 0 H CYS A 22 -6.489 1.800 3.870 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.792 0.367 5.742 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.619 0.139 2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.995 -0.407 3.263 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.996 -2.537 3.357 1.00 0.00 H new ATOM 305 N GLY A 23 -2.458 1.062 4.928 1.00 0.00 N ATOM 306 CA GLY A 23 -1.179 1.717 4.801 1.00 0.00 C ATOM 307 C GLY A 23 -0.075 0.733 4.490 1.00 0.00 C ATOM 308 O GLY A 23 -0.291 -0.236 3.761 1.00 0.00 O ATOM 0 H GLY A 23 -2.411 0.109 5.288 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.231 2.467 4.012 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.947 2.244 5.726 1.00 0.00 H new ATOM 312 N GLN A 24 1.084 0.918 5.092 1.00 0.00 N ATOM 313 CA GLN A 24 2.237 0.114 4.745 1.00 0.00 C ATOM 314 C GLN A 24 2.206 -1.184 5.530 1.00 0.00 C ATOM 315 O GLN A 24 1.933 -1.199 6.727 1.00 0.00 O ATOM 316 CB GLN A 24 3.535 0.872 5.022 1.00 0.00 C ATOM 317 CG GLN A 24 4.755 0.204 4.412 1.00 0.00 C ATOM 318 CD GLN A 24 4.748 0.242 2.893 1.00 0.00 C ATOM 319 OE1 GLN A 24 4.251 1.330 2.319 1.00 0.00 O flip ATOM 320 NE2 GLN A 24 5.207 -0.692 2.239 1.00 0.00 N flip ATOM 0 H GLN A 24 1.251 1.614 5.819 1.00 0.00 H new ATOM 0 HA GLN A 24 2.200 -0.108 3.679 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.448 1.885 4.630 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.676 0.958 6.099 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.655 0.697 4.779 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.801 -0.833 4.745 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.581 -1.513 2.715 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.214 -0.646 1.220 1.00 0.00 H new ATOM 329 N GLY A 25 2.467 -2.272 4.832 1.00 0.00 N ATOM 330 CA GLY A 25 2.255 -3.584 5.391 1.00 0.00 C ATOM 331 C GLY A 25 1.101 -4.268 4.698 1.00 0.00 C ATOM 332 O GLY A 25 0.931 -5.483 4.784 1.00 0.00 O ATOM 0 H GLY A 25 2.826 -2.269 3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.159 -4.183 5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.051 -3.503 6.459 1.00 0.00 H new ATOM 336 N ASN A 26 0.307 -3.474 3.995 1.00 0.00 N ATOM 337 CA ASN A 26 -0.782 -4.005 3.193 1.00 0.00 C ATOM 338 C ASN A 26 -0.596 -3.647 1.724 1.00 0.00 C ATOM 339 O ASN A 26 0.142 -2.716 1.383 1.00 0.00 O ATOM 340 CB ASN A 26 -2.139 -3.496 3.688 1.00 0.00 C ATOM 341 CG ASN A 26 -2.563 -4.133 4.998 1.00 0.00 C ATOM 342 OD1 ASN A 26 -3.170 -5.203 5.011 1.00 0.00 O ATOM 343 ND2 ASN A 26 -2.273 -3.472 6.108 1.00 0.00 N ATOM 0 H ASN A 26 0.398 -2.458 3.965 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.765 -5.090 3.297 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.092 -2.414 3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.896 -3.697 2.930 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.555 -3.848 7.014 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.768 -2.587 6.058 1.00 0.00 H new ATOM 350 N LYS A 27 -1.243 -4.421 0.869 1.00 0.00 N ATOM 351 CA LYS A 27 -1.246 -4.200 -0.559 1.00 0.00 C ATOM 352 C LYS A 27 -2.689 -4.242 -1.068 1.00 0.00 C ATOM 353 O LYS A 27 -3.307 -5.303 -1.118 1.00 0.00 O ATOM 354 CB LYS A 27 -0.421 -5.294 -1.238 1.00 0.00 C ATOM 355 CG LYS A 27 -0.364 -5.173 -2.748 1.00 0.00 C ATOM 356 CD LYS A 27 0.911 -4.485 -3.209 1.00 0.00 C ATOM 357 CE LYS A 27 2.125 -5.391 -3.082 1.00 0.00 C ATOM 358 NZ LYS A 27 2.122 -6.475 -4.097 1.00 0.00 N ATOM 0 H LYS A 27 -1.789 -5.233 1.157 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.811 -3.228 -0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.594 -5.268 -0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.840 -6.266 -0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.424 -6.165 -3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.229 -4.611 -3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.799 -4.172 -4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.069 -3.582 -2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.033 -4.797 -3.189 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.147 -5.829 -2.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.052 -6.941 -4.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.389 -7.172 -3.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.924 -6.072 -5.035 1.00 0.00 H new ATOM 372 N CYS A 28 -3.225 -3.095 -1.427 1.00 0.00 N ATOM 373 CA CYS A 28 -4.605 -3.004 -1.865 1.00 0.00 C ATOM 374 C CYS A 28 -4.709 -3.215 -3.368 1.00 0.00 C ATOM 375 O CYS A 28 -4.035 -2.538 -4.142 1.00 0.00 O ATOM 376 CB CYS A 28 -5.171 -1.638 -1.497 1.00 0.00 C ATOM 377 SG CYS A 28 -5.143 -1.285 0.271 1.00 0.00 S ATOM 0 H CYS A 28 -2.724 -2.207 -1.425 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.179 -3.784 -1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.604 -0.868 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.199 -1.574 -1.854 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.981 -2.068 0.883 1.00 0.00 H new ATOM 383 N ILE A 29 -5.558 -4.144 -3.777 1.00 0.00 N ATOM 384 CA ILE A 29 -5.707 -4.478 -5.182 1.00 0.00 C ATOM 385 C ILE A 29 -7.172 -4.446 -5.603 1.00 0.00 C ATOM 386 O ILE A 29 -8.034 -5.055 -4.964 1.00 0.00 O ATOM 387 CB ILE A 29 -5.102 -5.863 -5.507 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.520 -6.887 -4.452 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.586 -5.768 -5.600 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.056 -8.296 -4.750 1.00 0.00 C ATOM 0 H ILE A 29 -6.157 -4.682 -3.151 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.160 -3.722 -5.746 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.483 -6.195 -6.473 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.122 -6.581 -3.484 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.607 -6.883 -4.366 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.173 -6.750 -5.829 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.313 -5.067 -6.389 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.184 -5.419 -4.649 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.391 -8.965 -3.957 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.475 -8.623 -5.702 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.968 -8.316 -4.806 1.00 0.00 H new ATOM 402 N LEU A 30 -7.438 -3.710 -6.669 1.00 0.00 N ATOM 403 CA LEU A 30 -8.764 -3.631 -7.250 1.00 0.00 C ATOM 404 C LEU A 30 -8.950 -4.766 -8.248 1.00 0.00 C ATOM 405 O LEU A 30 -8.797 -4.580 -9.458 1.00 0.00 O ATOM 406 CB LEU A 30 -8.986 -2.285 -7.962 1.00 0.00 C ATOM 407 CG LEU A 30 -8.951 -1.032 -7.078 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.529 -0.671 -6.672 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.612 0.139 -7.791 1.00 0.00 C ATOM 0 H LEU A 30 -6.738 -3.150 -7.156 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.493 -3.715 -6.444 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.226 -2.178 -8.736 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.952 -2.320 -8.466 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.509 -1.254 -6.168 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.545 0.222 -6.047 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.089 -1.497 -6.114 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.934 -0.478 -7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.579 1.020 -7.151 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.081 0.346 -8.720 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.650 -0.109 -8.013 1.00 0.00 H new ATOM 518 N GLN A 38 -9.449 -5.102 -2.438 1.00 0.00 N ATOM 519 CA GLN A 38 -9.114 -5.806 -1.204 1.00 0.00 C ATOM 520 C GLN A 38 -7.694 -5.509 -0.730 1.00 0.00 C ATOM 521 O GLN A 38 -6.785 -5.307 -1.535 1.00 0.00 O ATOM 522 CB GLN A 38 -9.300 -7.314 -1.419 1.00 0.00 C ATOM 523 CG GLN A 38 -9.028 -8.164 -0.187 1.00 0.00 C ATOM 524 CD GLN A 38 -9.859 -7.739 1.007 1.00 0.00 C ATOM 525 OE1 GLN A 38 -10.978 -7.250 0.858 1.00 0.00 O ATOM 526 NE2 GLN A 38 -9.312 -7.909 2.199 1.00 0.00 N ATOM 0 HA GLN A 38 -9.786 -5.452 -0.422 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -10.321 -7.497 -1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.638 -7.638 -2.222 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.237 -9.209 -0.417 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.970 -8.099 0.069 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.381 -8.318 2.279 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.821 -7.631 3.038 1.00 0.00 H new ATOM 535 N CYS A 39 -7.526 -5.492 0.588 1.00 0.00 N ATOM 536 CA CYS A 39 -6.238 -5.281 1.215 1.00 0.00 C ATOM 537 C CYS A 39 -5.576 -6.614 1.528 1.00 0.00 C ATOM 538 O CYS A 39 -5.932 -7.276 2.504 1.00 0.00 O ATOM 539 CB CYS A 39 -6.414 -4.505 2.516 1.00 0.00 C ATOM 540 SG CYS A 39 -7.208 -2.894 2.327 1.00 0.00 S ATOM 0 H CYS A 39 -8.289 -5.626 1.251 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.611 -4.716 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.004 -5.108 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.435 -4.362 2.974 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.832 -2.109 3.292 1.00 0.00 H new ATOM 546 N VAL A 40 -4.642 -7.025 0.693 1.00 0.00 N ATOM 547 CA VAL A 40 -3.867 -8.217 0.969 1.00 0.00 C ATOM 548 C VAL A 40 -2.612 -7.824 1.747 1.00 0.00 C ATOM 549 O VAL A 40 -2.212 -6.666 1.719 1.00 0.00 O ATOM 550 CB VAL A 40 -3.511 -8.948 -0.344 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.354 -8.277 -1.070 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.219 -10.419 -0.091 1.00 0.00 C ATOM 0 H VAL A 40 -4.402 -6.553 -0.179 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.455 -8.907 1.574 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.383 -8.884 -0.995 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.135 -8.822 -1.988 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.624 -7.250 -1.314 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.473 -8.278 -0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.972 -10.908 -1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.378 -10.510 0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.098 -10.895 0.345 1.00 0.00 H new ATOM 562 N THR A 41 -2.005 -8.754 2.460 1.00 0.00 N ATOM 563 CA THR A 41 -0.862 -8.412 3.287 1.00 0.00 C ATOM 564 C THR A 41 0.444 -8.527 2.514 1.00 0.00 C ATOM 565 O THR A 41 0.745 -9.565 1.921 1.00 0.00 O ATOM 566 CB THR A 41 -0.807 -9.282 4.551 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.984 -10.668 4.211 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.879 -8.849 5.536 1.00 0.00 C ATOM 0 H THR A 41 -2.278 -9.737 2.485 1.00 0.00 H new ATOM 0 HA THR A 41 -0.988 -7.372 3.588 1.00 0.00 H new ATOM 0 HB THR A 41 0.171 -9.155 5.016 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.466 -10.876 3.405 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.828 -9.474 6.427 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.718 -7.807 5.814 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.861 -8.954 5.075 1.00 0.00 H new ATOM 576 N GLY A 42 1.202 -7.443 2.522 1.00 0.00 N ATOM 577 CA GLY A 42 2.467 -7.387 1.816 1.00 0.00 C ATOM 578 C GLY A 42 3.101 -6.021 1.950 1.00 0.00 C ATOM 579 O GLY A 42 3.338 -5.553 3.063 1.00 0.00 O ATOM 0 H GLY A 42 0.958 -6.584 3.015 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.142 -8.146 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.310 -7.618 0.762 1.00 0.00 H new ATOM 583 N GLU A 43 3.388 -5.377 0.830 1.00 0.00 N ATOM 584 CA GLU A 43 3.849 -3.999 0.851 1.00 0.00 C ATOM 585 C GLU A 43 3.467 -3.296 -0.440 1.00 0.00 C ATOM 586 O GLU A 43 3.995 -3.597 -1.509 1.00 0.00 O ATOM 587 CB GLU A 43 5.357 -3.909 1.114 1.00 0.00 C ATOM 588 CG GLU A 43 6.213 -4.790 0.221 1.00 0.00 C ATOM 589 CD GLU A 43 7.685 -4.655 0.539 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.163 -5.351 1.459 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.370 -3.848 -0.122 1.00 0.00 O ATOM 0 H GLU A 43 3.310 -5.785 -0.102 1.00 0.00 H new ATOM 0 HA GLU A 43 3.354 -3.490 1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.672 -2.873 0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.547 -4.176 2.154 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.910 -5.830 0.340 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.041 -4.525 -0.822 1.00 0.00 H new ATOM 598 N GLY A 44 2.516 -2.386 -0.341 1.00 0.00 N ATOM 599 CA GLY A 44 2.065 -1.667 -1.507 1.00 0.00 C ATOM 600 C GLY A 44 2.847 -0.397 -1.734 1.00 0.00 C ATOM 601 O GLY A 44 4.026 -0.313 -1.403 1.00 0.00 O ATOM 0 H GLY A 44 2.047 -2.132 0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.155 -2.308 -2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.008 -1.425 -1.396 1.00 0.00 H new ATOM 605 N THR A 45 2.181 0.599 -2.274 1.00 0.00 N ATOM 606 CA THR A 45 2.813 1.862 -2.597 1.00 0.00 C ATOM 607 C THR A 45 1.947 3.013 -2.114 1.00 0.00 C ATOM 608 O THR A 45 0.719 2.927 -2.164 1.00 0.00 O ATOM 609 CB THR A 45 3.038 1.992 -4.117 1.00 0.00 C ATOM 610 OG1 THR A 45 2.602 0.801 -4.788 1.00 0.00 O ATOM 611 CG2 THR A 45 4.503 2.255 -4.438 1.00 0.00 C ATOM 0 H THR A 45 1.188 0.558 -2.502 1.00 0.00 H new ATOM 0 HA THR A 45 3.781 1.896 -2.097 1.00 0.00 H new ATOM 0 HB THR A 45 2.452 2.841 -4.469 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.748 0.897 -5.752 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.629 2.342 -5.517 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.819 3.182 -3.960 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.111 1.430 -4.067 1.00 0.00 H new ATOM 619 N PRO A 46 2.566 4.089 -1.602 1.00 0.00 N ATOM 620 CA PRO A 46 1.835 5.286 -1.198 1.00 0.00 C ATOM 621 C PRO A 46 1.041 5.854 -2.363 1.00 0.00 C ATOM 622 O PRO A 46 1.553 5.972 -3.475 1.00 0.00 O ATOM 623 CB PRO A 46 2.934 6.261 -0.752 1.00 0.00 C ATOM 624 CG PRO A 46 4.110 5.397 -0.440 1.00 0.00 C ATOM 625 CD PRO A 46 4.016 4.218 -1.368 1.00 0.00 C ATOM 0 HA PRO A 46 1.108 5.089 -0.410 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.168 6.979 -1.538 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.623 6.835 0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 46 5.043 5.939 -0.591 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.093 5.076 0.602 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.560 4.392 -2.296 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.433 3.317 -0.918 1.00 0.00 H new ATOM 633 N LYS A 47 -0.208 6.199 -2.105 1.00 0.00 N ATOM 634 CA LYS A 47 -1.115 6.583 -3.167 1.00 0.00 C ATOM 635 C LYS A 47 -1.023 8.079 -3.451 1.00 0.00 C ATOM 636 O LYS A 47 -1.405 8.894 -2.610 1.00 0.00 O ATOM 637 CB LYS A 47 -2.552 6.220 -2.779 1.00 0.00 C ATOM 638 CG LYS A 47 -3.479 6.098 -3.971 1.00 0.00 C ATOM 639 CD LYS A 47 -4.892 6.535 -3.636 1.00 0.00 C ATOM 640 CE LYS A 47 -5.098 8.028 -3.861 1.00 0.00 C ATOM 641 NZ LYS A 47 -4.302 8.872 -2.925 1.00 0.00 N ATOM 0 H LYS A 47 -0.615 6.221 -1.170 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.831 6.043 -4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.547 5.277 -2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.941 6.979 -2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.096 6.705 -4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.491 5.064 -4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.599 5.975 -4.248 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.109 6.292 -2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.826 8.276 -4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.156 8.265 -3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.725 9.821 -2.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.301 8.436 -1.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.325 8.949 -3.272 1.00 0.00 H new