USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=14 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= 1.64 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 173:sc= 1.17 (180deg=0) USER MOD Set 2.1: A 6 CYS SG : rot -44:sc= -3.78! USER MOD Set 2.2: A 14 CYS SG : rot 107:sc= -1.74! USER MOD Set 2.3: A 16 CYS SG : rot 118:sc= -0.454! USER MOD Set 2.4: A 22 CYS SG : rot 112:sc= -4.81! USER MOD Set 2.5: A 28 CYS SG : rot 128:sc= -1.67! USER MOD Set 2.6: A 39 CYS SG : rot 29:sc= -4.92! USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 9 SER OG : rot 180:sc= 0.779 USER MOD Single : A 11 GLN : amide:sc= -3.81! K(o=-3.8!,f=-1.6) USER MOD Single : A 12 ASN : amide:sc= 0.765 K(o=0.77,f=-7.4!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.748 K(o=-0.75,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0166) USER MOD Single : A 38 GLN : amide:sc= -1.51! K(o=-1.5!,f=-0.15) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0214 USER MOD Single : A 45 THR OG1 : rot 57:sc= 0.808 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -7.711 9.264 0.659 1.00 0.00 N ATOM 57 CA THR A 4 -8.694 9.024 -0.382 1.00 0.00 C ATOM 58 C THR A 4 -8.932 7.525 -0.526 1.00 0.00 C ATOM 59 O THR A 4 -8.347 6.732 0.214 1.00 0.00 O ATOM 60 CB THR A 4 -8.244 9.614 -1.737 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.839 9.919 -1.706 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.037 10.870 -2.078 1.00 0.00 C ATOM 0 HA THR A 4 -9.620 9.521 -0.092 1.00 0.00 H new ATOM 0 HB THR A 4 -8.433 8.867 -2.508 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.499 9.801 -0.795 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.700 11.264 -3.037 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.097 10.625 -2.139 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.882 11.620 -1.302 1.00 0.00 H new ATOM 70 N ASP A 5 -9.768 7.140 -1.473 1.00 0.00 N ATOM 71 CA ASP A 5 -10.047 5.731 -1.721 1.00 0.00 C ATOM 72 C ASP A 5 -9.003 5.199 -2.685 1.00 0.00 C ATOM 73 O ASP A 5 -8.499 5.948 -3.516 1.00 0.00 O ATOM 74 CB ASP A 5 -11.444 5.549 -2.333 1.00 0.00 C ATOM 75 CG ASP A 5 -12.566 6.006 -1.422 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.805 7.229 -1.329 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.227 5.146 -0.803 1.00 0.00 O ATOM 0 H ASP A 5 -10.269 7.783 -2.086 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.014 5.187 -0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.497 6.105 -3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.591 4.497 -2.578 1.00 0.00 H new ATOM 82 N CYS A 6 -8.652 3.925 -2.556 1.00 0.00 N ATOM 83 CA CYS A 6 -7.644 3.336 -3.427 1.00 0.00 C ATOM 84 C CYS A 6 -8.089 3.403 -4.876 1.00 0.00 C ATOM 85 O CYS A 6 -9.226 3.069 -5.199 1.00 0.00 O ATOM 86 CB CYS A 6 -7.376 1.886 -3.058 1.00 0.00 C ATOM 87 SG CYS A 6 -7.101 1.612 -1.299 1.00 0.00 S ATOM 0 H CYS A 6 -9.046 3.287 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.726 3.909 -3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.221 1.278 -3.381 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.503 1.538 -3.610 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.316 2.538 -0.833 1.00 0.00 H new ATOM 93 N THR A 7 -7.189 3.828 -5.737 1.00 0.00 N ATOM 94 CA THR A 7 -7.509 3.984 -7.142 1.00 0.00 C ATOM 95 C THR A 7 -6.797 2.931 -7.981 1.00 0.00 C ATOM 96 O THR A 7 -7.290 2.514 -9.027 1.00 0.00 O ATOM 97 CB THR A 7 -7.093 5.376 -7.631 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.479 6.366 -6.667 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.724 5.693 -8.980 1.00 0.00 C ATOM 0 H THR A 7 -6.230 4.072 -5.490 1.00 0.00 H new ATOM 0 HA THR A 7 -8.586 3.862 -7.254 1.00 0.00 H new ATOM 0 HB THR A 7 -6.010 5.387 -7.750 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.209 7.253 -6.984 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.412 6.686 -9.303 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.402 4.955 -9.715 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.810 5.665 -8.889 1.00 0.00 H new ATOM 107 N GLU A 8 -5.636 2.498 -7.510 1.00 0.00 N ATOM 108 CA GLU A 8 -4.815 1.567 -8.261 1.00 0.00 C ATOM 109 C GLU A 8 -4.514 0.339 -7.427 1.00 0.00 C ATOM 110 O GLU A 8 -4.581 0.378 -6.198 1.00 0.00 O ATOM 111 CB GLU A 8 -3.509 2.242 -8.678 1.00 0.00 C ATOM 112 CG GLU A 8 -3.262 2.225 -10.176 1.00 0.00 C ATOM 113 CD GLU A 8 -2.981 0.834 -10.708 1.00 0.00 C ATOM 114 OE1 GLU A 8 -3.925 0.023 -10.799 1.00 0.00 O ATOM 115 OE2 GLU A 8 -1.814 0.556 -11.050 1.00 0.00 O ATOM 0 H GLU A 8 -5.244 2.778 -6.611 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.362 1.261 -9.153 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.519 3.276 -8.332 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.678 1.746 -8.176 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.132 2.636 -10.688 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.419 2.875 -10.408 1.00 0.00 H new ATOM 122 N SER A 9 -4.155 -0.736 -8.102 1.00 0.00 N ATOM 123 CA SER A 9 -3.839 -1.980 -7.437 1.00 0.00 C ATOM 124 C SER A 9 -2.370 -1.993 -7.054 1.00 0.00 C ATOM 125 O SER A 9 -1.493 -1.947 -7.915 1.00 0.00 O ATOM 126 CB SER A 9 -4.148 -3.160 -8.353 1.00 0.00 C ATOM 127 OG SER A 9 -5.516 -3.183 -8.719 1.00 0.00 O ATOM 0 H SER A 9 -4.075 -0.770 -9.118 1.00 0.00 H new ATOM 0 HA SER A 9 -4.448 -2.067 -6.537 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.531 -3.099 -9.249 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.888 -4.091 -7.850 1.00 0.00 H new ATOM 0 HG SER A 9 -5.684 -3.949 -9.307 1.00 0.00 H new ATOM 133 N GLY A 10 -2.112 -2.055 -5.759 1.00 0.00 N ATOM 134 CA GLY A 10 -0.754 -1.961 -5.273 1.00 0.00 C ATOM 135 C GLY A 10 -0.577 -0.830 -4.289 1.00 0.00 C ATOM 136 O GLY A 10 0.475 -0.692 -3.675 1.00 0.00 O ATOM 0 H GLY A 10 -2.820 -2.169 -5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.474 -2.901 -4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.078 -1.816 -6.115 1.00 0.00 H new ATOM 140 N GLN A 11 -1.611 -0.026 -4.125 1.00 0.00 N ATOM 141 CA GLN A 11 -1.577 1.066 -3.158 1.00 0.00 C ATOM 142 C GLN A 11 -2.069 0.589 -1.802 1.00 0.00 C ATOM 143 O GLN A 11 -2.727 -0.440 -1.703 1.00 0.00 O ATOM 144 CB GLN A 11 -2.425 2.240 -3.638 1.00 0.00 C ATOM 145 CG GLN A 11 -1.602 3.331 -4.284 1.00 0.00 C ATOM 146 CD GLN A 11 -1.896 3.509 -5.754 1.00 0.00 C ATOM 147 OE1 GLN A 11 -1.268 2.886 -6.605 1.00 0.00 O ATOM 148 NE2 GLN A 11 -2.858 4.368 -6.058 1.00 0.00 N ATOM 0 H GLN A 11 -2.485 -0.104 -4.645 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.544 1.401 -3.061 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.166 1.879 -4.351 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.973 2.656 -2.793 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.789 4.272 -3.767 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.544 3.102 -4.157 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.353 4.863 -5.316 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.104 4.534 -7.034 1.00 0.00 H new ATOM 157 N ASN A 12 -1.729 1.324 -0.753 1.00 0.00 N ATOM 158 CA ASN A 12 -2.140 0.939 0.591 1.00 0.00 C ATOM 159 C ASN A 12 -2.702 2.102 1.391 1.00 0.00 C ATOM 160 O ASN A 12 -3.830 2.015 1.857 1.00 0.00 O ATOM 161 CB ASN A 12 -0.998 0.275 1.364 1.00 0.00 C ATOM 162 CG ASN A 12 0.361 0.930 1.183 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.476 2.127 0.930 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.409 0.134 1.336 1.00 0.00 N ATOM 0 H ASN A 12 -1.177 2.180 -0.803 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.942 0.213 0.458 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.248 0.276 2.425 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.927 -0.768 1.055 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.353 0.510 1.244 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.272 -0.855 1.546 1.00 0.00 H new ATOM 171 N LEU A 13 -1.907 3.163 1.546 1.00 0.00 N ATOM 172 CA LEU A 13 -2.269 4.360 2.338 1.00 0.00 C ATOM 173 C LEU A 13 -3.507 5.083 1.794 1.00 0.00 C ATOM 174 O LEU A 13 -3.451 6.245 1.391 1.00 0.00 O ATOM 175 CB LEU A 13 -1.084 5.330 2.387 1.00 0.00 C ATOM 176 CG LEU A 13 0.101 4.865 3.236 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.318 5.743 2.985 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.262 4.888 4.712 1.00 0.00 C ATOM 0 H LEU A 13 -0.981 3.224 1.123 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.515 4.014 3.342 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.735 5.505 1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.434 6.287 2.773 1.00 0.00 H new ATOM 0 HG LEU A 13 0.345 3.842 2.949 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.150 5.396 3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.595 5.688 1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.082 6.775 3.245 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.592 4.554 5.302 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.531 5.903 5.005 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.107 4.223 4.889 1.00 0.00 H new ATOM 190 N CYS A 14 -4.603 4.363 1.776 1.00 0.00 N ATOM 191 CA CYS A 14 -5.884 4.863 1.317 1.00 0.00 C ATOM 192 C CYS A 14 -7.005 4.064 1.972 1.00 0.00 C ATOM 193 O CYS A 14 -6.763 2.970 2.486 1.00 0.00 O ATOM 194 CB CYS A 14 -5.965 4.767 -0.205 1.00 0.00 C ATOM 195 SG CYS A 14 -4.970 3.436 -0.919 1.00 0.00 S ATOM 0 H CYS A 14 -4.633 3.392 2.086 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.991 5.911 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.006 4.622 -0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.644 5.716 -0.635 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.751 2.475 -1.315 1.00 0.00 H new ATOM 201 N LEU A 15 -8.220 4.594 1.959 1.00 0.00 N ATOM 202 CA LEU A 15 -9.359 3.862 2.500 1.00 0.00 C ATOM 203 C LEU A 15 -9.845 2.837 1.488 1.00 0.00 C ATOM 204 O LEU A 15 -10.746 3.105 0.695 1.00 0.00 O ATOM 205 CB LEU A 15 -10.521 4.783 2.910 1.00 0.00 C ATOM 206 CG LEU A 15 -10.434 6.245 2.460 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.826 6.860 2.386 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.562 7.044 3.418 1.00 0.00 C ATOM 0 H LEU A 15 -8.442 5.517 1.585 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.014 3.361 3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.445 4.360 2.516 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.601 4.766 3.997 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.983 6.274 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.748 7.899 2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.432 6.304 1.671 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.295 6.818 3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.510 8.080 3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.992 7.006 4.419 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.559 6.619 3.438 1.00 0.00 H new ATOM 220 N CYS A 16 -9.214 1.676 1.517 1.00 0.00 N ATOM 221 CA CYS A 16 -9.569 0.574 0.643 1.00 0.00 C ATOM 222 C CYS A 16 -10.954 0.055 0.981 1.00 0.00 C ATOM 223 O CYS A 16 -11.917 0.290 0.255 1.00 0.00 O ATOM 224 CB CYS A 16 -8.542 -0.550 0.793 1.00 0.00 C ATOM 225 SG CYS A 16 -8.961 -2.086 -0.065 1.00 0.00 S ATOM 0 H CYS A 16 -8.440 1.472 2.149 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.572 0.928 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.580 -0.195 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.415 -0.767 1.854 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.063 -2.336 -0.971 1.00 0.00 H new ATOM 231 N GLU A 17 -11.038 -0.637 2.098 1.00 0.00 N ATOM 232 CA GLU A 17 -12.279 -1.241 2.537 1.00 0.00 C ATOM 233 C GLU A 17 -13.032 -0.253 3.405 1.00 0.00 C ATOM 234 O GLU A 17 -12.401 0.493 4.138 1.00 0.00 O ATOM 235 CB GLU A 17 -11.964 -2.501 3.337 1.00 0.00 C ATOM 236 CG GLU A 17 -12.963 -3.638 3.157 1.00 0.00 C ATOM 237 CD GLU A 17 -14.349 -3.317 3.674 1.00 0.00 C ATOM 238 OE1 GLU A 17 -14.579 -3.452 4.893 1.00 0.00 O ATOM 239 OE2 GLU A 17 -15.216 -2.935 2.859 1.00 0.00 O ATOM 0 H GLU A 17 -10.250 -0.797 2.726 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.893 -1.504 1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.974 -2.857 3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.917 -2.241 4.394 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.029 -3.888 2.098 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.589 -4.523 3.671 1.00 0.00 H new ATOM 246 N GLY A 18 -14.363 -0.268 3.288 1.00 0.00 N ATOM 247 CA GLY A 18 -15.266 0.555 4.105 1.00 0.00 C ATOM 248 C GLY A 18 -14.626 1.797 4.704 1.00 0.00 C ATOM 249 O GLY A 18 -14.628 2.867 4.093 1.00 0.00 O ATOM 0 H GLY A 18 -14.852 -0.859 2.615 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -16.113 0.860 3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.663 -0.059 4.914 1.00 0.00 H new ATOM 253 N SER A 19 -14.086 1.646 5.905 1.00 0.00 N ATOM 254 CA SER A 19 -13.378 2.728 6.567 1.00 0.00 C ATOM 255 C SER A 19 -11.940 2.330 6.891 1.00 0.00 C ATOM 256 O SER A 19 -11.175 3.123 7.442 1.00 0.00 O ATOM 257 CB SER A 19 -14.102 3.118 7.847 1.00 0.00 C ATOM 258 OG SER A 19 -14.367 1.980 8.653 1.00 0.00 O ATOM 0 H SER A 19 -14.126 0.779 6.442 1.00 0.00 H new ATOM 0 HA SER A 19 -13.354 3.580 5.887 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.497 3.831 8.407 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.038 3.619 7.600 1.00 0.00 H new ATOM 0 HG SER A 19 -14.831 2.259 9.470 1.00 0.00 H new ATOM 264 N ASN A 20 -11.584 1.095 6.564 1.00 0.00 N ATOM 265 CA ASN A 20 -10.242 0.594 6.810 1.00 0.00 C ATOM 266 C ASN A 20 -9.239 1.255 5.889 1.00 0.00 C ATOM 267 O ASN A 20 -9.153 0.946 4.697 1.00 0.00 O ATOM 268 CB ASN A 20 -10.192 -0.923 6.647 1.00 0.00 C ATOM 269 CG ASN A 20 -10.793 -1.630 7.838 1.00 0.00 C ATOM 270 OD1 ASN A 20 -10.088 -2.032 8.760 1.00 0.00 O ATOM 271 ND2 ASN A 20 -12.102 -1.764 7.844 1.00 0.00 N ATOM 0 H ASN A 20 -12.211 0.420 6.126 1.00 0.00 H new ATOM 0 HA ASN A 20 -9.977 0.841 7.838 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.729 -1.210 5.743 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.158 -1.242 6.518 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.565 -2.215 8.633 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.654 -1.417 7.059 1.00 0.00 H new ATOM 278 N VAL A 21 -8.493 2.175 6.457 1.00 0.00 N ATOM 279 CA VAL A 21 -7.455 2.876 5.724 1.00 0.00 C ATOM 280 C VAL A 21 -6.161 2.093 5.834 1.00 0.00 C ATOM 281 O VAL A 21 -5.478 2.142 6.861 1.00 0.00 O ATOM 282 CB VAL A 21 -7.232 4.313 6.249 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.290 5.078 5.332 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.553 5.049 6.401 1.00 0.00 C ATOM 0 H VAL A 21 -8.585 2.459 7.432 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.775 2.955 4.685 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.771 4.245 7.234 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.146 6.087 5.718 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.329 4.565 5.288 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.719 5.131 4.331 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.367 6.057 6.772 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.052 5.104 5.434 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.188 4.514 7.107 1.00 0.00 H new ATOM 294 N CYS A 22 -5.845 1.357 4.782 1.00 0.00 N ATOM 295 CA CYS A 22 -4.684 0.487 4.780 1.00 0.00 C ATOM 296 C CYS A 22 -3.395 1.297 4.863 1.00 0.00 C ATOM 297 O CYS A 22 -3.366 2.485 4.519 1.00 0.00 O ATOM 298 CB CYS A 22 -4.676 -0.399 3.529 1.00 0.00 C ATOM 299 SG CYS A 22 -4.761 -2.161 3.898 1.00 0.00 S ATOM 0 H CYS A 22 -6.381 1.346 3.914 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.742 -0.153 5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.520 -0.127 2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.770 -0.199 2.957 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.906 -2.633 3.502 1.00 0.00 H new ATOM 305 N GLY A 23 -2.341 0.650 5.337 1.00 0.00 N ATOM 306 CA GLY A 23 -1.055 1.296 5.447 1.00 0.00 C ATOM 307 C GLY A 23 0.045 0.404 4.932 1.00 0.00 C ATOM 308 O GLY A 23 -0.202 -0.487 4.119 1.00 0.00 O ATOM 0 H GLY A 23 -2.357 -0.321 5.650 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.064 2.230 4.884 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.861 1.553 6.488 1.00 0.00 H new ATOM 312 N GLN A 24 1.244 0.587 5.442 1.00 0.00 N ATOM 313 CA GLN A 24 2.385 -0.140 4.929 1.00 0.00 C ATOM 314 C GLN A 24 2.484 -1.486 5.625 1.00 0.00 C ATOM 315 O GLN A 24 2.250 -1.599 6.829 1.00 0.00 O ATOM 316 CB GLN A 24 3.661 0.678 5.113 1.00 0.00 C ATOM 317 CG GLN A 24 3.557 2.073 4.512 1.00 0.00 C ATOM 318 CD GLN A 24 4.848 2.863 4.589 1.00 0.00 C ATOM 319 OE1 GLN A 24 5.109 3.722 3.745 1.00 0.00 O ATOM 320 NE2 GLN A 24 5.664 2.593 5.593 1.00 0.00 N ATOM 0 H GLN A 24 1.453 1.229 6.207 1.00 0.00 H new ATOM 0 HA GLN A 24 2.256 -0.314 3.861 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.884 0.761 6.177 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.496 0.150 4.652 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.254 1.989 3.468 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.772 2.625 5.028 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.415 1.875 6.273 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.542 3.103 5.687 1.00 0.00 H new ATOM 329 N GLY A 25 2.804 -2.505 4.849 1.00 0.00 N ATOM 330 CA GLY A 25 2.677 -3.867 5.314 1.00 0.00 C ATOM 331 C GLY A 25 1.463 -4.530 4.705 1.00 0.00 C ATOM 332 O GLY A 25 1.318 -5.754 4.734 1.00 0.00 O ATOM 0 H GLY A 25 3.153 -2.412 3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.573 -4.430 5.054 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.597 -3.879 6.401 1.00 0.00 H new ATOM 336 N ASN A 26 0.584 -3.707 4.151 1.00 0.00 N ATOM 337 CA ASN A 26 -0.546 -4.193 3.383 1.00 0.00 C ATOM 338 C ASN A 26 -0.472 -3.641 1.969 1.00 0.00 C ATOM 339 O ASN A 26 0.308 -2.723 1.691 1.00 0.00 O ATOM 340 CB ASN A 26 -1.873 -3.785 4.024 1.00 0.00 C ATOM 341 CG ASN A 26 -2.087 -4.405 5.390 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.577 -5.530 5.503 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.737 -3.674 6.436 1.00 0.00 N ATOM 0 H ASN A 26 0.636 -2.691 4.222 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.501 -5.282 3.362 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.908 -2.699 4.115 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.692 -4.076 3.367 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.870 -4.038 7.380 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.334 -2.747 6.299 1.00 0.00 H new ATOM 350 N LYS A 27 -1.263 -4.211 1.081 1.00 0.00 N ATOM 351 CA LYS A 27 -1.326 -3.767 -0.297 1.00 0.00 C ATOM 352 C LYS A 27 -2.725 -4.029 -0.853 1.00 0.00 C ATOM 353 O LYS A 27 -3.164 -5.174 -0.922 1.00 0.00 O ATOM 354 CB LYS A 27 -0.266 -4.500 -1.127 1.00 0.00 C ATOM 355 CG LYS A 27 -0.224 -4.071 -2.585 1.00 0.00 C ATOM 356 CD LYS A 27 1.095 -4.443 -3.243 1.00 0.00 C ATOM 357 CE LYS A 27 1.287 -5.949 -3.332 1.00 0.00 C ATOM 358 NZ LYS A 27 0.384 -6.575 -4.336 1.00 0.00 N ATOM 0 H LYS A 27 -1.880 -4.995 1.295 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.124 -2.697 -0.348 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.713 -4.331 -0.680 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.457 -5.572 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.046 -4.540 -3.126 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.373 -2.993 -2.652 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.134 -4.014 -4.244 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.918 -4.006 -2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.323 -6.166 -3.593 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.104 -6.395 -2.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.598 -7.590 -4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.605 -6.450 -4.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.527 -6.123 -5.262 1.00 0.00 H new ATOM 372 N CYS A 28 -3.429 -2.976 -1.229 1.00 0.00 N ATOM 373 CA CYS A 28 -4.777 -3.118 -1.751 1.00 0.00 C ATOM 374 C CYS A 28 -4.740 -3.317 -3.256 1.00 0.00 C ATOM 375 O CYS A 28 -3.993 -2.643 -3.964 1.00 0.00 O ATOM 376 CB CYS A 28 -5.629 -1.889 -1.414 1.00 0.00 C ATOM 377 SG CYS A 28 -7.233 -1.855 -2.250 1.00 0.00 S ATOM 0 H CYS A 28 -3.091 -2.015 -1.183 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.228 -3.992 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.791 -1.856 -0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.073 -0.990 -1.680 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.176 -1.679 -1.373 1.00 0.00 H new ATOM 383 N ILE A 29 -5.539 -4.252 -3.735 1.00 0.00 N ATOM 384 CA ILE A 29 -5.624 -4.536 -5.151 1.00 0.00 C ATOM 385 C ILE A 29 -7.072 -4.484 -5.612 1.00 0.00 C ATOM 386 O ILE A 29 -7.956 -5.107 -5.019 1.00 0.00 O ATOM 387 CB ILE A 29 -5.005 -5.906 -5.495 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.442 -6.951 -4.471 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.487 -5.802 -5.536 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.928 -8.345 -4.763 1.00 0.00 C ATOM 0 H ILE A 29 -6.144 -4.833 -3.154 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.052 -3.772 -5.677 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.357 -6.215 -6.479 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.096 -6.646 -3.484 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.531 -6.976 -4.433 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.062 -6.776 -5.780 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.192 -5.077 -6.295 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.118 -5.479 -4.563 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.280 -9.031 -3.993 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.296 -8.672 -5.736 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.838 -8.337 -4.771 1.00 0.00 H new ATOM 402 N LEU A 30 -7.303 -3.718 -6.660 1.00 0.00 N ATOM 403 CA LEU A 30 -8.634 -3.505 -7.188 1.00 0.00 C ATOM 404 C LEU A 30 -8.817 -4.238 -8.508 1.00 0.00 C ATOM 405 O LEU A 30 -8.309 -3.814 -9.543 1.00 0.00 O ATOM 406 CB LEU A 30 -8.918 -2.009 -7.388 1.00 0.00 C ATOM 407 CG LEU A 30 -8.950 -1.160 -6.114 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.545 -0.791 -5.665 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.786 0.089 -6.335 1.00 0.00 C ATOM 0 H LEU A 30 -6.570 -3.225 -7.170 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.341 -3.902 -6.459 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.159 -1.601 -8.055 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.877 -1.905 -7.895 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.408 -1.753 -5.322 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.599 -0.188 -4.758 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.977 -1.699 -5.464 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.050 -0.220 -6.451 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.800 0.684 -5.422 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.354 0.678 -7.144 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.804 -0.197 -6.598 1.00 0.00 H new ATOM 518 N GLN A 38 -9.576 -5.321 -2.146 1.00 0.00 N ATOM 519 CA GLN A 38 -9.185 -6.100 -0.982 1.00 0.00 C ATOM 520 C GLN A 38 -7.783 -5.728 -0.518 1.00 0.00 C ATOM 521 O GLN A 38 -6.880 -5.513 -1.331 1.00 0.00 O ATOM 522 CB GLN A 38 -9.277 -7.591 -1.315 1.00 0.00 C ATOM 523 CG GLN A 38 -9.585 -8.491 -0.124 1.00 0.00 C ATOM 524 CD GLN A 38 -8.393 -8.756 0.771 1.00 0.00 C ATOM 525 OE1 GLN A 38 -8.536 -8.898 1.985 1.00 0.00 O ATOM 526 NE2 GLN A 38 -7.217 -8.873 0.181 1.00 0.00 N ATOM 0 HA GLN A 38 -9.866 -5.876 -0.161 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -10.050 -7.734 -2.071 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.334 -7.909 -1.759 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -10.377 -8.034 0.469 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.970 -9.443 -0.491 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.138 -8.748 -0.828 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.388 -9.088 0.735 1.00 0.00 H new ATOM 535 N CYS A 39 -7.621 -5.639 0.795 1.00 0.00 N ATOM 536 CA CYS A 39 -6.329 -5.353 1.403 1.00 0.00 C ATOM 537 C CYS A 39 -5.559 -6.641 1.677 1.00 0.00 C ATOM 538 O CYS A 39 -5.774 -7.299 2.698 1.00 0.00 O ATOM 539 CB CYS A 39 -6.517 -4.591 2.713 1.00 0.00 C ATOM 540 SG CYS A 39 -7.144 -2.906 2.524 1.00 0.00 S ATOM 0 H CYS A 39 -8.379 -5.763 1.467 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.759 -4.742 0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.204 -5.151 3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.561 -4.552 3.235 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.869 -2.831 1.447 1.00 0.00 H new ATOM 546 N VAL A 40 -4.677 -7.009 0.760 1.00 0.00 N ATOM 547 CA VAL A 40 -3.855 -8.192 0.928 1.00 0.00 C ATOM 548 C VAL A 40 -2.553 -7.822 1.633 1.00 0.00 C ATOM 549 O VAL A 40 -2.167 -6.654 1.663 1.00 0.00 O ATOM 550 CB VAL A 40 -3.572 -8.861 -0.441 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.432 -8.175 -1.182 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.308 -10.352 -0.272 1.00 0.00 C ATOM 0 H VAL A 40 -4.514 -6.502 -0.110 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.394 -8.911 1.545 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.465 -8.744 -1.055 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.266 -8.674 -2.136 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.689 -7.131 -1.359 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.524 -8.228 -0.582 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.112 -10.800 -1.246 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.443 -10.497 0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.180 -10.827 0.177 1.00 0.00 H new ATOM 562 N THR A 41 -1.892 -8.805 2.214 1.00 0.00 N ATOM 563 CA THR A 41 -0.689 -8.555 2.979 1.00 0.00 C ATOM 564 C THR A 41 0.550 -8.600 2.095 1.00 0.00 C ATOM 565 O THR A 41 0.728 -9.516 1.287 1.00 0.00 O ATOM 566 CB THR A 41 -0.546 -9.570 4.123 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.766 -10.897 3.622 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.537 -9.269 5.239 1.00 0.00 C ATOM 0 H THR A 41 -2.170 -9.785 2.170 1.00 0.00 H new ATOM 0 HA THR A 41 -0.777 -7.554 3.402 1.00 0.00 H new ATOM 0 HB THR A 41 0.463 -9.496 4.529 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.672 -11.542 4.353 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.418 -10.000 6.038 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.351 -8.269 5.631 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.553 -9.322 4.848 1.00 0.00 H new ATOM 576 N GLY A 42 1.385 -7.589 2.247 1.00 0.00 N ATOM 577 CA GLY A 42 2.615 -7.499 1.489 1.00 0.00 C ATOM 578 C GLY A 42 3.258 -6.145 1.666 1.00 0.00 C ATOM 579 O GLY A 42 3.439 -5.688 2.791 1.00 0.00 O ATOM 0 H GLY A 42 1.231 -6.815 2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.304 -8.279 1.813 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.410 -7.673 0.433 1.00 0.00 H new ATOM 583 N GLU A 43 3.593 -5.490 0.570 1.00 0.00 N ATOM 584 CA GLU A 43 4.073 -4.121 0.634 1.00 0.00 C ATOM 585 C GLU A 43 3.556 -3.326 -0.552 1.00 0.00 C ATOM 586 O GLU A 43 3.900 -3.596 -1.703 1.00 0.00 O ATOM 587 CB GLU A 43 5.601 -4.061 0.721 1.00 0.00 C ATOM 588 CG GLU A 43 6.327 -4.909 -0.302 1.00 0.00 C ATOM 589 CD GLU A 43 7.827 -4.849 -0.127 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.321 -5.252 0.946 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.523 -4.410 -1.065 1.00 0.00 O ATOM 0 H GLU A 43 3.542 -5.881 -0.371 1.00 0.00 H new ATOM 0 HA GLU A 43 3.685 -3.669 1.547 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.918 -3.025 0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.907 -4.377 1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.993 -5.943 -0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.065 -4.571 -1.305 1.00 0.00 H new ATOM 598 N GLY A 44 2.695 -2.369 -0.259 1.00 0.00 N ATOM 599 CA GLY A 44 2.081 -1.585 -1.298 1.00 0.00 C ATOM 600 C GLY A 44 2.838 -0.308 -1.580 1.00 0.00 C ATOM 601 O GLY A 44 4.056 -0.249 -1.432 1.00 0.00 O ATOM 0 H GLY A 44 2.410 -2.121 0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.022 -2.178 -2.210 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.058 -1.342 -1.010 1.00 0.00 H new ATOM 605 N THR A 45 2.101 0.715 -1.966 1.00 0.00 N ATOM 606 CA THR A 45 2.677 2.000 -2.303 1.00 0.00 C ATOM 607 C THR A 45 1.757 3.114 -1.828 1.00 0.00 C ATOM 608 O THR A 45 0.534 2.963 -1.860 1.00 0.00 O ATOM 609 CB THR A 45 2.877 2.126 -3.824 1.00 0.00 C ATOM 610 OG1 THR A 45 2.486 0.909 -4.478 1.00 0.00 O ATOM 611 CG2 THR A 45 4.324 2.449 -4.164 1.00 0.00 C ATOM 0 H THR A 45 1.086 0.678 -2.055 1.00 0.00 H new ATOM 0 HA THR A 45 3.646 2.081 -1.811 1.00 0.00 H new ATOM 0 HB THR A 45 2.250 2.945 -4.177 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.555 0.702 -4.254 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.434 2.532 -5.245 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.605 3.393 -3.697 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.971 1.654 -3.793 1.00 0.00 H new ATOM 619 N PRO A 46 2.331 4.225 -1.340 1.00 0.00 N ATOM 620 CA PRO A 46 1.553 5.408 -0.975 1.00 0.00 C ATOM 621 C PRO A 46 0.699 5.871 -2.145 1.00 0.00 C ATOM 622 O PRO A 46 1.150 5.867 -3.292 1.00 0.00 O ATOM 623 CB PRO A 46 2.619 6.453 -0.627 1.00 0.00 C ATOM 624 CG PRO A 46 3.819 5.657 -0.250 1.00 0.00 C ATOM 625 CD PRO A 46 3.771 4.412 -1.093 1.00 0.00 C ATOM 0 HA PRO A 46 0.862 5.224 -0.153 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.827 7.105 -1.476 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.294 7.092 0.194 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.734 6.219 -0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.806 5.410 0.812 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.326 4.534 -2.023 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.204 3.557 -0.573 1.00 0.00 H new ATOM 633 N LYS A 47 -0.528 6.273 -1.864 1.00 0.00 N ATOM 634 CA LYS A 47 -1.452 6.603 -2.907 1.00 0.00 C ATOM 635 C LYS A 47 -1.286 8.053 -3.325 1.00 0.00 C ATOM 636 O LYS A 47 -1.353 8.964 -2.497 1.00 0.00 O ATOM 637 CB LYS A 47 -2.874 6.367 -2.424 1.00 0.00 C ATOM 638 CG LYS A 47 -3.881 6.533 -3.525 1.00 0.00 C ATOM 639 CD LYS A 47 -5.253 6.879 -2.993 1.00 0.00 C ATOM 640 CE LYS A 47 -6.053 7.606 -4.051 1.00 0.00 C ATOM 641 NZ LYS A 47 -5.701 9.049 -4.123 1.00 0.00 N ATOM 0 H LYS A 47 -0.897 6.375 -0.919 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.250 5.967 -3.769 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.953 5.362 -2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.102 7.063 -1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.548 7.317 -4.205 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.939 5.612 -4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.775 5.970 -2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.160 7.503 -2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.877 7.141 -5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.117 7.503 -3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.183 9.484 -4.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.002 9.524 -3.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.672 9.150 -4.236 1.00 0.00 H new