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 4 THR OG1 : rot -33:sc= 1.54 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 140:sc= 1.25 (180deg=0) USER MOD Set 2.1: A 6 CYS SG : rot -54:sc= -3.47! USER MOD Set 2.2: A 14 CYS SG : rot 117:sc= -2.49! USER MOD Set 2.3: A 16 CYS SG : rot 112:sc= 0.104! USER MOD Set 2.4: A 22 CYS SG : rot 114:sc= -4.02! USER MOD Set 2.5: A 28 CYS SG : rot 122:sc= -1.26! USER MOD Set 2.6: A 39 CYS SG : rot 15:sc= -5.17! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.805 USER MOD Single : A 11 GLN :FLIP amide:sc= -3.95! C(o=-7.7!,f=-3.9!) USER MOD Single : A 12 ASN : amide:sc= -0.226 K(o=-0.23,f=-8!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.258 X(o=-0.26,f=-0.0012) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc=-0.00436 (180deg=-0.0884) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.599 F(o=-4.3!,f=-0.6) USER MOD Single : A 41 THR OG1 : rot 38:sc= 0.0108 USER MOD Single : A 45 THR OG1 : rot 57:sc= 0.675 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -7.412 9.321 0.375 1.00 0.00 N ATOM 57 CA THR A 4 -8.419 9.143 -0.645 1.00 0.00 C ATOM 58 C THR A 4 -8.639 7.660 -0.896 1.00 0.00 C ATOM 59 O THR A 4 -8.042 6.826 -0.218 1.00 0.00 O ATOM 60 CB THR A 4 -7.986 9.845 -1.943 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.562 9.719 -2.105 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.374 11.316 -1.924 1.00 0.00 C ATOM 0 HA THR A 4 -9.355 9.587 -0.305 1.00 0.00 H new ATOM 0 HB THR A 4 -8.496 9.369 -2.780 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.131 9.727 -1.225 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.056 11.788 -2.854 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.456 11.406 -1.823 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.889 11.809 -1.082 1.00 0.00 H new ATOM 70 N ASP A 5 -9.465 7.324 -1.871 1.00 0.00 N ATOM 71 CA ASP A 5 -9.775 5.929 -2.146 1.00 0.00 C ATOM 72 C ASP A 5 -8.755 5.361 -3.117 1.00 0.00 C ATOM 73 O ASP A 5 -8.280 6.066 -4.008 1.00 0.00 O ATOM 74 CB ASP A 5 -11.178 5.783 -2.747 1.00 0.00 C ATOM 75 CG ASP A 5 -12.268 6.379 -1.878 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.514 7.601 -1.987 1.00 0.00 O ATOM 77 OD2 ASP A 5 -12.897 5.633 -1.096 1.00 0.00 O ATOM 0 H ASP A 5 -9.932 7.993 -2.484 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.741 5.382 -1.204 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.199 6.264 -3.725 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.389 4.726 -2.908 1.00 0.00 H new ATOM 82 N CYS A 6 -8.412 4.093 -2.935 1.00 0.00 N ATOM 83 CA CYS A 6 -7.421 3.444 -3.783 1.00 0.00 C ATOM 84 C CYS A 6 -7.868 3.451 -5.234 1.00 0.00 C ATOM 85 O CYS A 6 -9.003 3.098 -5.547 1.00 0.00 O ATOM 86 CB CYS A 6 -7.184 2.004 -3.349 1.00 0.00 C ATOM 87 SG CYS A 6 -6.917 1.788 -1.575 1.00 0.00 S ATOM 0 H CYS A 6 -8.805 3.494 -2.209 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.492 4.006 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.041 1.402 -3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.317 1.615 -3.884 1.00 0.00 H new ATOM 0 HG CYS A 6 -5.946 2.560 -1.185 1.00 0.00 H new ATOM 93 N THR A 7 -6.964 3.843 -6.110 1.00 0.00 N ATOM 94 CA THR A 7 -7.269 3.939 -7.525 1.00 0.00 C ATOM 95 C THR A 7 -6.507 2.869 -8.302 1.00 0.00 C ATOM 96 O THR A 7 -6.810 2.580 -9.459 1.00 0.00 O ATOM 97 CB THR A 7 -6.878 5.333 -8.046 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.369 6.334 -7.144 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.438 5.589 -9.441 1.00 0.00 C ATOM 0 H THR A 7 -6.008 4.101 -5.866 1.00 0.00 H new ATOM 0 HA THR A 7 -8.339 3.785 -7.667 1.00 0.00 H new ATOM 0 HB THR A 7 -5.791 5.378 -8.105 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.119 7.222 -7.474 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.141 6.583 -9.775 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.048 4.842 -10.132 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.526 5.525 -9.414 1.00 0.00 H new ATOM 107 N GLU A 8 -5.542 2.256 -7.634 1.00 0.00 N ATOM 108 CA GLU A 8 -4.631 1.335 -8.281 1.00 0.00 C ATOM 109 C GLU A 8 -4.425 0.093 -7.434 1.00 0.00 C ATOM 110 O GLU A 8 -4.591 0.119 -6.211 1.00 0.00 O ATOM 111 CB GLU A 8 -3.288 2.019 -8.515 1.00 0.00 C ATOM 112 CG GLU A 8 -3.281 2.987 -9.683 1.00 0.00 C ATOM 113 CD GLU A 8 -1.957 3.703 -9.816 1.00 0.00 C ATOM 114 OE1 GLU A 8 -1.786 4.761 -9.178 1.00 0.00 O ATOM 115 OE2 GLU A 8 -1.069 3.193 -10.539 1.00 0.00 O ATOM 0 H GLU A 8 -5.372 2.384 -6.636 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.065 1.037 -9.235 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.003 2.556 -7.610 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.528 1.256 -8.685 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.494 2.445 -10.604 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.078 3.719 -9.552 1.00 0.00 H new ATOM 122 N SER A 9 -4.046 -0.980 -8.096 1.00 0.00 N ATOM 123 CA SER A 9 -3.751 -2.230 -7.432 1.00 0.00 C ATOM 124 C SER A 9 -2.283 -2.254 -7.047 1.00 0.00 C ATOM 125 O SER A 9 -1.397 -2.172 -7.901 1.00 0.00 O ATOM 126 CB SER A 9 -4.087 -3.406 -8.349 1.00 0.00 C ATOM 127 OG SER A 9 -5.443 -3.348 -8.755 1.00 0.00 O ATOM 0 H SER A 9 -3.934 -1.009 -9.109 1.00 0.00 H new ATOM 0 HA SER A 9 -4.359 -2.319 -6.531 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.438 -3.389 -9.225 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.897 -4.345 -7.830 1.00 0.00 H new ATOM 0 HG SER A 9 -5.641 -4.107 -9.343 1.00 0.00 H new ATOM 133 N GLY A 10 -2.030 -2.351 -5.759 1.00 0.00 N ATOM 134 CA GLY A 10 -0.678 -2.252 -5.268 1.00 0.00 C ATOM 135 C GLY A 10 -0.476 -1.013 -4.429 1.00 0.00 C ATOM 136 O GLY A 10 0.622 -0.754 -3.950 1.00 0.00 O ATOM 0 H GLY A 10 -2.739 -2.497 -5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.441 -3.135 -4.675 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.014 -2.238 -6.110 1.00 0.00 H new ATOM 140 N GLN A 11 -1.536 -0.244 -4.249 1.00 0.00 N ATOM 141 CA GLN A 11 -1.489 0.920 -3.373 1.00 0.00 C ATOM 142 C GLN A 11 -1.947 0.525 -1.976 1.00 0.00 C ATOM 143 O GLN A 11 -2.621 -0.490 -1.812 1.00 0.00 O ATOM 144 CB GLN A 11 -2.363 2.057 -3.911 1.00 0.00 C ATOM 145 CG GLN A 11 -1.546 3.220 -4.432 1.00 0.00 C ATOM 146 CD GLN A 11 -1.512 3.318 -5.933 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.393 4.133 -6.485 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -0.681 2.695 -6.588 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.439 -0.402 -4.696 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.461 1.279 -3.334 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.997 1.676 -4.711 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.025 2.408 -3.119 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.952 4.147 -4.026 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.525 3.129 -4.060 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.020 2.077 -6.118 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.652 2.796 -7.603 1.00 0.00 H new ATOM 157 N ASN A 12 -1.576 1.304 -0.969 1.00 0.00 N ATOM 158 CA ASN A 12 -1.962 0.980 0.399 1.00 0.00 C ATOM 159 C ASN A 12 -2.486 2.177 1.171 1.00 0.00 C ATOM 160 O ASN A 12 -3.596 2.115 1.679 1.00 0.00 O ATOM 161 CB ASN A 12 -0.824 0.326 1.182 1.00 0.00 C ATOM 162 CG ASN A 12 0.537 0.967 0.995 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.664 2.141 0.658 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.572 0.189 1.253 1.00 0.00 N ATOM 0 H ASN A 12 -1.017 2.152 -1.069 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.778 0.264 0.298 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.075 0.346 2.242 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.758 -0.722 0.890 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.520 0.558 1.175 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.424 -0.781 1.530 1.00 0.00 H new ATOM 171 N LEU A 13 -1.673 3.232 1.274 1.00 0.00 N ATOM 172 CA LEU A 13 -2.013 4.457 2.024 1.00 0.00 C ATOM 173 C LEU A 13 -3.221 5.188 1.438 1.00 0.00 C ATOM 174 O LEU A 13 -3.140 6.344 1.021 1.00 0.00 O ATOM 175 CB LEU A 13 -0.805 5.398 2.074 1.00 0.00 C ATOM 176 CG LEU A 13 0.337 4.936 2.979 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.580 5.773 2.735 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.073 5.028 4.441 1.00 0.00 C ATOM 0 H LEU A 13 -0.752 3.266 0.838 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.282 4.148 3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.419 5.523 1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.141 6.379 2.411 1.00 0.00 H new ATOM 0 HG LEU A 13 0.562 3.896 2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.383 5.431 3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.889 5.671 1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.361 6.820 2.947 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.751 4.695 5.072 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.322 6.061 4.685 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.942 4.394 4.616 1.00 0.00 H new ATOM 190 N CYS A 14 -4.322 4.478 1.401 1.00 0.00 N ATOM 191 CA CYS A 14 -5.591 4.983 0.931 1.00 0.00 C ATOM 192 C CYS A 14 -6.710 4.186 1.589 1.00 0.00 C ATOM 193 O CYS A 14 -6.461 3.123 2.162 1.00 0.00 O ATOM 194 CB CYS A 14 -5.659 4.880 -0.598 1.00 0.00 C ATOM 195 SG CYS A 14 -4.691 3.522 -1.306 1.00 0.00 S ATOM 0 H CYS A 14 -4.362 3.505 1.705 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.702 6.034 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.701 4.760 -0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.312 5.819 -1.028 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.489 2.683 -1.898 1.00 0.00 H new ATOM 201 N LEU A 15 -7.933 4.685 1.529 1.00 0.00 N ATOM 202 CA LEU A 15 -9.060 3.922 2.038 1.00 0.00 C ATOM 203 C LEU A 15 -9.470 2.886 1.004 1.00 0.00 C ATOM 204 O LEU A 15 -10.140 3.198 0.022 1.00 0.00 O ATOM 205 CB LEU A 15 -10.257 4.813 2.416 1.00 0.00 C ATOM 206 CG LEU A 15 -10.179 6.284 1.989 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.573 6.887 1.933 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.312 7.076 2.960 1.00 0.00 C ATOM 0 H LEU A 15 -8.169 5.598 1.140 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.742 3.428 2.956 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.156 4.379 1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.379 4.778 3.499 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.729 6.332 0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.506 7.932 1.629 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.178 6.337 1.212 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.036 6.825 2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.268 8.118 2.642 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.742 7.020 3.960 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.306 6.658 2.974 1.00 0.00 H new ATOM 220 N CYS A 16 -9.007 1.662 1.214 1.00 0.00 N ATOM 221 CA CYS A 16 -9.298 0.554 0.326 1.00 0.00 C ATOM 222 C CYS A 16 -10.730 0.089 0.511 1.00 0.00 C ATOM 223 O CYS A 16 -11.608 0.410 -0.289 1.00 0.00 O ATOM 224 CB CYS A 16 -8.332 -0.598 0.599 1.00 0.00 C ATOM 225 SG CYS A 16 -8.756 -2.148 -0.231 1.00 0.00 S ATOM 0 H CYS A 16 -8.418 1.412 2.008 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.173 0.888 -0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.331 -0.297 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.293 -0.775 1.674 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.865 -2.411 -1.140 1.00 0.00 H new ATOM 231 N GLU A 17 -10.953 -0.657 1.574 1.00 0.00 N ATOM 232 CA GLU A 17 -12.279 -1.144 1.891 1.00 0.00 C ATOM 233 C GLU A 17 -13.025 -0.064 2.652 1.00 0.00 C ATOM 234 O GLU A 17 -12.378 0.770 3.273 1.00 0.00 O ATOM 235 CB GLU A 17 -12.182 -2.402 2.746 1.00 0.00 C ATOM 236 CG GLU A 17 -13.447 -3.240 2.758 1.00 0.00 C ATOM 237 CD GLU A 17 -13.329 -4.445 3.662 1.00 0.00 C ATOM 238 OE1 GLU A 17 -12.359 -5.220 3.508 1.00 0.00 O ATOM 239 OE2 GLU A 17 -14.200 -4.624 4.542 1.00 0.00 O ATOM 0 H GLU A 17 -10.229 -0.940 2.235 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.811 -1.387 0.971 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.357 -3.014 2.381 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.939 -2.116 3.769 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -14.285 -2.624 3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.671 -3.570 1.744 1.00 0.00 H new ATOM 246 N GLY A 18 -14.362 -0.095 2.571 1.00 0.00 N ATOM 247 CA GLY A 18 -15.252 0.815 3.309 1.00 0.00 C ATOM 248 C GLY A 18 -14.560 1.989 3.978 1.00 0.00 C ATOM 249 O GLY A 18 -14.416 3.062 3.389 1.00 0.00 O ATOM 0 H GLY A 18 -14.864 -0.761 1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -16.004 1.201 2.621 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.781 0.243 4.071 1.00 0.00 H new ATOM 253 N SER A 19 -14.139 1.783 5.220 1.00 0.00 N ATOM 254 CA SER A 19 -13.392 2.790 5.952 1.00 0.00 C ATOM 255 C SER A 19 -12.014 2.266 6.357 1.00 0.00 C ATOM 256 O SER A 19 -11.348 2.825 7.234 1.00 0.00 O ATOM 257 CB SER A 19 -14.177 3.219 7.189 1.00 0.00 C ATOM 258 OG SER A 19 -14.675 2.091 7.894 1.00 0.00 O ATOM 0 H SER A 19 -14.305 0.922 5.741 1.00 0.00 H new ATOM 0 HA SER A 19 -13.247 3.652 5.301 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.535 3.808 7.845 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.006 3.862 6.893 1.00 0.00 H new ATOM 0 HG SER A 19 -15.173 2.392 8.683 1.00 0.00 H new ATOM 264 N ASN A 20 -11.591 1.192 5.716 1.00 0.00 N ATOM 265 CA ASN A 20 -10.286 0.610 5.972 1.00 0.00 C ATOM 266 C ASN A 20 -9.208 1.393 5.264 1.00 0.00 C ATOM 267 O ASN A 20 -8.961 1.215 4.070 1.00 0.00 O ATOM 268 CB ASN A 20 -10.242 -0.846 5.534 1.00 0.00 C ATOM 269 CG ASN A 20 -11.021 -1.725 6.476 1.00 0.00 C ATOM 270 OD1 ASN A 20 -10.464 -2.323 7.394 1.00 0.00 O ATOM 271 ND2 ASN A 20 -12.320 -1.776 6.279 1.00 0.00 N ATOM 0 H ASN A 20 -12.138 0.701 5.008 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.107 0.653 7.046 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.650 -0.937 4.527 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.207 -1.184 5.491 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.909 -2.329 6.902 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.739 -1.263 5.503 1.00 0.00 H new ATOM 278 N VAL A 21 -8.578 2.260 6.016 1.00 0.00 N ATOM 279 CA VAL A 21 -7.483 3.065 5.506 1.00 0.00 C ATOM 280 C VAL A 21 -6.184 2.303 5.691 1.00 0.00 C ATOM 281 O VAL A 21 -5.608 2.286 6.779 1.00 0.00 O ATOM 282 CB VAL A 21 -7.390 4.430 6.221 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.310 5.298 5.590 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.733 5.141 6.196 1.00 0.00 C ATOM 0 H VAL A 21 -8.804 2.432 6.996 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.666 3.260 4.449 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.117 4.251 7.261 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.262 6.255 6.110 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.347 4.794 5.668 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.547 5.467 4.540 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.646 6.101 6.705 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.039 5.305 5.163 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.479 4.528 6.702 1.00 0.00 H new ATOM 294 N CYS A 22 -5.744 1.652 4.630 1.00 0.00 N ATOM 295 CA CYS A 22 -4.588 0.782 4.698 1.00 0.00 C ATOM 296 C CYS A 22 -3.294 1.585 4.678 1.00 0.00 C ATOM 297 O CYS A 22 -3.279 2.753 4.276 1.00 0.00 O ATOM 298 CB CYS A 22 -4.620 -0.239 3.555 1.00 0.00 C ATOM 299 SG CYS A 22 -4.903 -1.923 4.133 1.00 0.00 S ATOM 0 H CYS A 22 -6.174 1.711 3.707 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.624 0.240 5.643 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.405 0.035 2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.676 -0.200 3.012 1.00 0.00 H new ATOM 0 HG CYS A 22 -6.053 -2.344 3.696 1.00 0.00 H new ATOM 305 N GLY A 23 -2.218 0.956 5.137 1.00 0.00 N ATOM 306 CA GLY A 23 -0.934 1.614 5.190 1.00 0.00 C ATOM 307 C GLY A 23 0.202 0.669 4.866 1.00 0.00 C ATOM 308 O GLY A 23 0.084 -0.166 3.973 1.00 0.00 O ATOM 0 H GLY A 23 -2.217 -0.006 5.475 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.924 2.447 4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.783 2.035 6.184 1.00 0.00 H new ATOM 312 N GLN A 24 1.278 0.748 5.625 1.00 0.00 N ATOM 313 CA GLN A 24 2.468 -0.022 5.320 1.00 0.00 C ATOM 314 C GLN A 24 2.378 -1.391 5.972 1.00 0.00 C ATOM 315 O GLN A 24 2.010 -1.518 7.137 1.00 0.00 O ATOM 316 CB GLN A 24 3.724 0.723 5.779 1.00 0.00 C ATOM 317 CG GLN A 24 5.016 -0.035 5.516 1.00 0.00 C ATOM 318 CD GLN A 24 6.260 0.799 5.770 1.00 0.00 C ATOM 319 OE1 GLN A 24 6.152 1.780 6.652 1.00 0.00 O flip ATOM 320 NE2 GLN A 24 7.306 0.573 5.160 1.00 0.00 N flip ATOM 0 H GLN A 24 1.353 1.336 6.455 1.00 0.00 H new ATOM 0 HA GLN A 24 2.536 -0.156 4.240 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.769 1.687 5.272 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.644 0.928 6.847 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.045 -0.922 6.149 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.023 -0.381 4.482 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.349 -0.193 4.488 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.129 1.152 5.327 1.00 0.00 H new ATOM 329 N GLY A 25 2.700 -2.411 5.196 1.00 0.00 N ATOM 330 CA GLY A 25 2.522 -3.775 5.642 1.00 0.00 C ATOM 331 C GLY A 25 1.310 -4.407 5.002 1.00 0.00 C ATOM 332 O GLY A 25 1.079 -5.611 5.127 1.00 0.00 O ATOM 0 H GLY A 25 3.085 -2.317 4.256 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.410 -4.358 5.399 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.415 -3.794 6.727 1.00 0.00 H new ATOM 336 N ASN A 26 0.537 -3.584 4.313 1.00 0.00 N ATOM 337 CA ASN A 26 -0.592 -4.062 3.533 1.00 0.00 C ATOM 338 C ASN A 26 -0.482 -3.571 2.099 1.00 0.00 C ATOM 339 O ASN A 26 0.297 -2.659 1.799 1.00 0.00 O ATOM 340 CB ASN A 26 -1.917 -3.591 4.134 1.00 0.00 C ATOM 341 CG ASN A 26 -2.221 -4.226 5.477 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.825 -5.295 5.549 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.819 -3.566 6.553 1.00 0.00 N ATOM 0 H ASN A 26 0.673 -2.574 4.278 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.573 -5.152 3.549 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.892 -2.507 4.249 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.726 -3.820 3.440 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.008 -3.942 7.482 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.320 -2.682 6.452 1.00 0.00 H new ATOM 350 N LYS A 27 -1.247 -4.187 1.216 1.00 0.00 N ATOM 351 CA LYS A 27 -1.294 -3.788 -0.177 1.00 0.00 C ATOM 352 C LYS A 27 -2.688 -4.053 -0.743 1.00 0.00 C ATOM 353 O LYS A 27 -3.156 -5.189 -0.740 1.00 0.00 O ATOM 354 CB LYS A 27 -0.230 -4.550 -0.975 1.00 0.00 C ATOM 355 CG LYS A 27 -0.246 -4.247 -2.466 1.00 0.00 C ATOM 356 CD LYS A 27 1.077 -4.602 -3.134 1.00 0.00 C ATOM 357 CE LYS A 27 1.408 -6.083 -3.022 1.00 0.00 C ATOM 358 NZ LYS A 27 0.396 -6.934 -3.697 1.00 0.00 N ATOM 0 H LYS A 27 -1.852 -4.976 1.445 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.084 -2.721 -0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.754 -4.307 -0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.377 -5.620 -0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.053 -4.805 -2.941 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.457 -3.189 -2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.036 -4.321 -4.186 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.878 -4.019 -2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.388 -6.269 -3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.472 -6.361 -1.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.735 -7.917 -3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.499 -6.894 -3.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.242 -6.588 -4.666 1.00 0.00 H new ATOM 372 N CYS A 28 -3.353 -3.012 -1.219 1.00 0.00 N ATOM 373 CA CYS A 28 -4.698 -3.153 -1.759 1.00 0.00 C ATOM 374 C CYS A 28 -4.654 -3.476 -3.242 1.00 0.00 C ATOM 375 O CYS A 28 -3.885 -2.884 -3.995 1.00 0.00 O ATOM 376 CB CYS A 28 -5.509 -1.870 -1.543 1.00 0.00 C ATOM 377 SG CYS A 28 -7.063 -1.813 -2.470 1.00 0.00 S ATOM 0 H CYS A 28 -2.985 -2.061 -1.243 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.181 -3.974 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.728 -1.766 -0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.897 -1.014 -1.827 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.055 -1.653 -1.645 1.00 0.00 H new ATOM 383 N ILE A 29 -5.489 -4.409 -3.658 1.00 0.00 N ATOM 384 CA ILE A 29 -5.583 -4.783 -5.053 1.00 0.00 C ATOM 385 C ILE A 29 -7.029 -4.724 -5.518 1.00 0.00 C ATOM 386 O ILE A 29 -7.944 -5.173 -4.822 1.00 0.00 O ATOM 387 CB ILE A 29 -4.998 -6.185 -5.315 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.448 -7.155 -4.223 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.477 -6.116 -5.386 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.958 -8.574 -4.414 1.00 0.00 C ATOM 0 H ILE A 29 -6.117 -4.925 -3.042 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.991 -4.067 -5.623 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.368 -6.551 -6.273 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.096 -6.788 -3.259 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.537 -7.161 -4.184 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.076 -7.112 -5.571 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.180 -5.449 -6.195 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.086 -5.737 -4.442 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.321 -9.197 -3.597 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.331 -8.963 -5.361 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.868 -8.585 -4.422 1.00 0.00 H new ATOM 402 N LEU A 30 -7.224 -4.131 -6.680 1.00 0.00 N ATOM 403 CA LEU A 30 -8.542 -3.980 -7.265 1.00 0.00 C ATOM 404 C LEU A 30 -8.740 -4.983 -8.395 1.00 0.00 C ATOM 405 O LEU A 30 -8.538 -4.670 -9.569 1.00 0.00 O ATOM 406 CB LEU A 30 -8.726 -2.557 -7.791 1.00 0.00 C ATOM 407 CG LEU A 30 -8.570 -1.465 -6.737 1.00 0.00 C ATOM 408 CD1 LEU A 30 -8.434 -0.101 -7.396 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.750 -1.478 -5.780 1.00 0.00 C ATOM 0 H LEU A 30 -6.471 -3.740 -7.246 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.287 -4.171 -6.493 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.002 -2.381 -8.587 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.717 -2.474 -8.237 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.662 -1.664 -6.168 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.324 0.665 -6.628 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.557 -0.095 -8.043 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.324 0.106 -7.990 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.623 -0.693 -5.035 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.671 -1.305 -6.336 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.804 -2.446 -5.282 1.00 0.00 H new ATOM 518 N GLN A 38 -9.446 -5.395 -1.994 1.00 0.00 N ATOM 519 CA GLN A 38 -9.012 -6.126 -0.824 1.00 0.00 C ATOM 520 C GLN A 38 -7.621 -5.712 -0.390 1.00 0.00 C ATOM 521 O GLN A 38 -6.739 -5.472 -1.218 1.00 0.00 O ATOM 522 CB GLN A 38 -9.051 -7.629 -1.110 1.00 0.00 C ATOM 523 CG GLN A 38 -8.967 -8.501 0.135 1.00 0.00 C ATOM 524 CD GLN A 38 -10.274 -8.575 0.914 1.00 0.00 C ATOM 525 OE1 GLN A 38 -11.084 -7.527 0.854 1.00 0.00 O flip ATOM 526 NE2 GLN A 38 -10.558 -9.581 1.562 1.00 0.00 N flip ATOM 0 HA GLN A 38 -9.695 -5.892 -0.007 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.973 -7.863 -1.643 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.225 -7.883 -1.775 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.669 -9.508 -0.156 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.185 -8.114 0.788 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.912 -10.370 1.587 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -11.439 -9.626 2.074 1.00 0.00 H new ATOM 535 N CYS A 39 -7.441 -5.621 0.916 1.00 0.00 N ATOM 536 CA CYS A 39 -6.147 -5.340 1.492 1.00 0.00 C ATOM 537 C CYS A 39 -5.421 -6.638 1.806 1.00 0.00 C ATOM 538 O CYS A 39 -5.682 -7.278 2.827 1.00 0.00 O ATOM 539 CB CYS A 39 -6.302 -4.515 2.763 1.00 0.00 C ATOM 540 SG CYS A 39 -6.990 -2.866 2.495 1.00 0.00 S ATOM 0 H CYS A 39 -8.187 -5.740 1.601 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.562 -4.770 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.944 -5.056 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.327 -4.417 3.240 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.522 -2.805 1.310 1.00 0.00 H new ATOM 546 N VAL A 40 -4.540 -7.042 0.911 1.00 0.00 N ATOM 547 CA VAL A 40 -3.737 -8.224 1.120 1.00 0.00 C ATOM 548 C VAL A 40 -2.447 -7.832 1.837 1.00 0.00 C ATOM 549 O VAL A 40 -2.080 -6.657 1.863 1.00 0.00 O ATOM 550 CB VAL A 40 -3.440 -8.914 -0.229 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.355 -8.182 -1.012 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.082 -10.379 -0.023 1.00 0.00 C ATOM 0 H VAL A 40 -4.364 -6.563 0.028 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.282 -8.935 1.741 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.350 -8.871 -0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.175 -8.699 -1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.678 -7.161 -1.214 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.435 -8.163 -0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.877 -10.843 -0.988 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.197 -10.452 0.610 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.915 -10.893 0.457 1.00 0.00 H new ATOM 562 N THR A 41 -1.772 -8.797 2.433 1.00 0.00 N ATOM 563 CA THR A 41 -0.604 -8.499 3.240 1.00 0.00 C ATOM 564 C THR A 41 0.667 -8.493 2.404 1.00 0.00 C ATOM 565 O THR A 41 0.934 -9.419 1.636 1.00 0.00 O ATOM 566 CB THR A 41 -0.467 -9.499 4.401 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.578 -10.844 3.912 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.535 -9.250 5.452 1.00 0.00 C ATOM 0 H THR A 41 -2.010 -9.787 2.374 1.00 0.00 H new ATOM 0 HA THR A 41 -0.744 -7.500 3.652 1.00 0.00 H new ATOM 0 HB THR A 41 0.514 -9.360 4.856 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.128 -10.915 3.044 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.420 -9.968 6.264 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.431 -8.238 5.844 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.521 -9.365 5.003 1.00 0.00 H new ATOM 576 N GLY A 42 1.432 -7.423 2.544 1.00 0.00 N ATOM 577 CA GLY A 42 2.677 -7.285 1.818 1.00 0.00 C ATOM 578 C GLY A 42 3.187 -5.864 1.874 1.00 0.00 C ATOM 579 O GLY A 42 3.226 -5.260 2.942 1.00 0.00 O ATOM 0 H GLY A 42 1.209 -6.638 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.423 -7.959 2.239 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.530 -7.581 0.779 1.00 0.00 H new ATOM 583 N GLU A 43 3.573 -5.321 0.734 1.00 0.00 N ATOM 584 CA GLU A 43 3.994 -3.931 0.672 1.00 0.00 C ATOM 585 C GLU A 43 3.409 -3.245 -0.552 1.00 0.00 C ATOM 586 O GLU A 43 3.646 -3.655 -1.689 1.00 0.00 O ATOM 587 CB GLU A 43 5.520 -3.815 0.671 1.00 0.00 C ATOM 588 CG GLU A 43 6.208 -4.609 -0.426 1.00 0.00 C ATOM 589 CD GLU A 43 7.622 -4.140 -0.660 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.498 -4.439 0.173 1.00 0.00 O ATOM 591 OE2 GLU A 43 7.859 -3.445 -1.669 1.00 0.00 O ATOM 0 H GLU A 43 3.604 -5.816 -0.157 1.00 0.00 H new ATOM 0 HA GLU A 43 3.617 -3.430 1.563 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.792 -2.765 0.568 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.898 -4.149 1.637 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.216 -5.666 -0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.638 -4.519 -1.351 1.00 0.00 H new ATOM 598 N GLY A 44 2.621 -2.216 -0.308 1.00 0.00 N ATOM 599 CA GLY A 44 2.011 -1.480 -1.388 1.00 0.00 C ATOM 600 C GLY A 44 2.770 -0.206 -1.715 1.00 0.00 C ATOM 601 O GLY A 44 3.996 -0.162 -1.627 1.00 0.00 O ATOM 0 H GLY A 44 2.391 -1.875 0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.965 -2.111 -2.275 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.984 -1.231 -1.121 1.00 0.00 H new ATOM 605 N THR A 45 2.027 0.831 -2.070 1.00 0.00 N ATOM 606 CA THR A 45 2.600 2.126 -2.402 1.00 0.00 C ATOM 607 C THR A 45 1.653 3.248 -1.989 1.00 0.00 C ATOM 608 O THR A 45 0.434 3.094 -2.078 1.00 0.00 O ATOM 609 CB THR A 45 2.884 2.241 -3.914 1.00 0.00 C ATOM 610 OG1 THR A 45 2.556 1.015 -4.581 1.00 0.00 O ATOM 611 CG2 THR A 45 4.343 2.593 -4.172 1.00 0.00 C ATOM 0 H THR A 45 1.010 0.798 -2.136 1.00 0.00 H new ATOM 0 HA THR A 45 3.540 2.217 -1.858 1.00 0.00 H new ATOM 0 HB THR A 45 2.259 3.042 -4.310 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.618 0.789 -4.408 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.515 2.668 -5.246 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.576 3.547 -3.700 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.984 1.816 -3.755 1.00 0.00 H new ATOM 619 N PRO A 46 2.197 4.376 -1.497 1.00 0.00 N ATOM 620 CA PRO A 46 1.398 5.562 -1.167 1.00 0.00 C ATOM 621 C PRO A 46 0.647 6.076 -2.388 1.00 0.00 C ATOM 622 O PRO A 46 1.229 6.207 -3.467 1.00 0.00 O ATOM 623 CB PRO A 46 2.439 6.591 -0.709 1.00 0.00 C ATOM 624 CG PRO A 46 3.631 5.786 -0.318 1.00 0.00 C ATOM 625 CD PRO A 46 3.628 4.582 -1.214 1.00 0.00 C ATOM 0 HA PRO A 46 0.640 5.354 -0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.681 7.291 -1.509 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.069 7.181 0.130 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.548 6.362 -0.441 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.577 5.493 0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.198 4.758 -2.127 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.070 3.715 -0.724 1.00 0.00 H new ATOM 633 N LYS A 47 -0.637 6.358 -2.219 1.00 0.00 N ATOM 634 CA LYS A 47 -1.488 6.756 -3.326 1.00 0.00 C ATOM 635 C LYS A 47 -1.466 8.271 -3.508 1.00 0.00 C ATOM 636 O LYS A 47 -2.046 9.002 -2.705 1.00 0.00 O ATOM 637 CB LYS A 47 -2.924 6.312 -3.061 1.00 0.00 C ATOM 638 CG LYS A 47 -3.742 6.160 -4.324 1.00 0.00 C ATOM 639 CD LYS A 47 -5.207 6.473 -4.092 1.00 0.00 C ATOM 640 CE LYS A 47 -5.619 7.746 -4.815 1.00 0.00 C ATOM 641 NZ LYS A 47 -5.033 8.970 -4.205 1.00 0.00 N ATOM 0 H LYS A 47 -1.113 6.317 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.111 6.282 -4.232 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.911 5.362 -2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.408 7.038 -2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.347 6.823 -5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.644 5.141 -4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.819 5.640 -4.439 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.393 6.582 -3.024 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.310 7.682 -5.858 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.706 7.827 -4.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.739 9.626 -4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.743 9.431 -3.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.206 8.710 -3.630 1.00 0.00 H new