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 -23:sc= 0.66 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 163:sc= 1.73 (180deg=0.875) USER MOD Set 2.1: A 6 CYS SG : rot -42:sc= -4.18! USER MOD Set 2.2: A 14 CYS SG : rot 104:sc= -1.65! USER MOD Set 2.3: A 16 CYS SG : rot 113:sc= -1.12! USER MOD Set 2.4: A 22 CYS SG : rot 126:sc= -3.65! USER MOD Set 2.5: A 26 ASN :FLIP amide:sc= -0.789 F(o=-25!,f=-21) USER MOD Set 2.6: A 28 CYS SG : rot 120:sc= -1.96! USER MOD Set 2.7: A 39 CYS SG : rot 20:sc= -7.63! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.589 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.11 F(o=-5!,f=-1.1) USER MOD Single : A 12 ASN : amide:sc= -0.532 K(o=-0.53,f=-7.4!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.179 F(o=-2.8!,f=-0.18) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0356) USER MOD Single : A 38 GLN : amide:sc= 0.368 K(o=0.37,f=-0.71) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0129 USER MOD Single : A 45 THR OG1 : rot 54:sc= 0.891 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -7.510 8.892 0.628 1.00 0.00 N ATOM 57 CA THR A 4 -8.506 8.782 -0.428 1.00 0.00 C ATOM 58 C THR A 4 -8.777 7.306 -0.717 1.00 0.00 C ATOM 59 O THR A 4 -8.221 6.442 -0.044 1.00 0.00 O ATOM 60 CB THR A 4 -8.041 9.493 -1.718 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.680 9.145 -2.002 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.164 11.006 -1.595 1.00 0.00 C ATOM 0 HA THR A 4 -9.421 9.269 -0.090 1.00 0.00 H new ATOM 0 HB THR A 4 -8.686 9.163 -2.533 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.236 8.859 -1.176 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.828 11.475 -2.520 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.205 11.273 -1.410 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.547 11.355 -0.767 1.00 0.00 H new ATOM 70 N ASP A 5 -9.604 7.010 -1.710 1.00 0.00 N ATOM 71 CA ASP A 5 -9.925 5.620 -2.048 1.00 0.00 C ATOM 72 C ASP A 5 -8.900 5.095 -3.037 1.00 0.00 C ATOM 73 O ASP A 5 -8.464 5.826 -3.917 1.00 0.00 O ATOM 74 CB ASP A 5 -11.317 5.503 -2.685 1.00 0.00 C ATOM 75 CG ASP A 5 -12.010 6.837 -2.867 1.00 0.00 C ATOM 76 OD1 ASP A 5 -11.535 7.646 -3.695 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.030 7.082 -2.186 1.00 0.00 O ATOM 0 H ASP A 5 -10.065 7.706 -2.296 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.911 5.039 -1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.224 5.015 -3.655 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.940 4.860 -2.063 1.00 0.00 H new ATOM 82 N CYS A 6 -8.511 3.834 -2.892 1.00 0.00 N ATOM 83 CA CYS A 6 -7.498 3.241 -3.763 1.00 0.00 C ATOM 84 C CYS A 6 -7.931 3.291 -5.223 1.00 0.00 C ATOM 85 O CYS A 6 -9.087 3.019 -5.540 1.00 0.00 O ATOM 86 CB CYS A 6 -7.238 1.793 -3.376 1.00 0.00 C ATOM 87 SG CYS A 6 -7.077 1.517 -1.600 1.00 0.00 S ATOM 0 H CYS A 6 -8.880 3.202 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.584 3.823 -3.641 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.052 1.176 -3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.326 1.456 -3.869 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.364 2.469 -1.076 1.00 0.00 H new ATOM 93 N THR A 7 -7.001 3.632 -6.104 1.00 0.00 N ATOM 94 CA THR A 7 -7.314 3.748 -7.519 1.00 0.00 C ATOM 95 C THR A 7 -6.493 2.758 -8.351 1.00 0.00 C ATOM 96 O THR A 7 -6.914 2.335 -9.427 1.00 0.00 O ATOM 97 CB THR A 7 -7.075 5.197 -8.002 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.778 5.442 -9.225 1.00 0.00 O ATOM 99 CG2 THR A 7 -5.595 5.486 -8.204 1.00 0.00 C ATOM 0 H THR A 7 -6.030 3.832 -5.865 1.00 0.00 H new ATOM 0 HA THR A 7 -8.367 3.502 -7.656 1.00 0.00 H new ATOM 0 HB THR A 7 -7.452 5.861 -7.224 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.617 6.364 -9.516 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.468 6.514 -8.544 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.065 5.347 -7.262 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.190 4.804 -8.952 1.00 0.00 H new ATOM 107 N GLU A 8 -5.338 2.369 -7.826 1.00 0.00 N ATOM 108 CA GLU A 8 -4.440 1.476 -8.528 1.00 0.00 C ATOM 109 C GLU A 8 -4.157 0.253 -7.679 1.00 0.00 C ATOM 110 O GLU A 8 -4.248 0.301 -6.450 1.00 0.00 O ATOM 111 CB GLU A 8 -3.131 2.187 -8.833 1.00 0.00 C ATOM 112 CG GLU A 8 -2.842 2.366 -10.311 1.00 0.00 C ATOM 113 CD GLU A 8 -3.785 3.330 -10.995 1.00 0.00 C ATOM 114 OE1 GLU A 8 -3.613 4.554 -10.821 1.00 0.00 O ATOM 115 OE2 GLU A 8 -4.681 2.874 -11.734 1.00 0.00 O ATOM 0 H GLU A 8 -5.004 2.664 -6.908 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.912 1.170 -9.461 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.145 3.168 -8.357 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.313 1.625 -8.381 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.819 2.722 -10.433 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.903 1.397 -10.806 1.00 0.00 H new ATOM 122 N SER A 9 -3.781 -0.824 -8.334 1.00 0.00 N ATOM 123 CA SER A 9 -3.515 -2.073 -7.657 1.00 0.00 C ATOM 124 C SER A 9 -2.054 -2.118 -7.238 1.00 0.00 C ATOM 125 O SER A 9 -1.153 -2.146 -8.079 1.00 0.00 O ATOM 126 CB SER A 9 -3.845 -3.248 -8.577 1.00 0.00 C ATOM 127 OG SER A 9 -5.189 -3.180 -9.023 1.00 0.00 O ATOM 0 H SER A 9 -3.652 -0.858 -9.345 1.00 0.00 H new ATOM 0 HA SER A 9 -4.142 -2.147 -6.768 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.172 -3.243 -9.435 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.680 -4.187 -8.048 1.00 0.00 H new ATOM 0 HG SER A 9 -5.377 -3.941 -9.611 1.00 0.00 H new ATOM 133 N GLY A 10 -1.826 -2.123 -5.940 1.00 0.00 N ATOM 134 CA GLY A 10 -0.485 -2.018 -5.427 1.00 0.00 C ATOM 135 C GLY A 10 -0.323 -0.853 -4.476 1.00 0.00 C ATOM 136 O GLY A 10 0.753 -0.639 -3.937 1.00 0.00 O ATOM 0 H GLY A 10 -2.552 -2.199 -5.228 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.222 -2.943 -4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.212 -1.905 -6.258 1.00 0.00 H new ATOM 140 N GLN A 11 -1.393 -0.103 -4.260 1.00 0.00 N ATOM 141 CA GLN A 11 -1.368 0.995 -3.294 1.00 0.00 C ATOM 142 C GLN A 11 -1.763 0.483 -1.916 1.00 0.00 C ATOM 143 O GLN A 11 -2.164 -0.666 -1.778 1.00 0.00 O ATOM 144 CB GLN A 11 -2.305 2.128 -3.720 1.00 0.00 C ATOM 145 CG GLN A 11 -1.563 3.307 -4.321 1.00 0.00 C ATOM 146 CD GLN A 11 -1.747 3.447 -5.814 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.695 4.276 -6.213 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -1.019 2.843 -6.598 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.287 -0.230 -4.735 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.353 1.391 -3.256 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.022 1.747 -4.447 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.876 2.466 -2.855 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.901 4.223 -3.835 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.500 3.204 -4.103 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.300 2.213 -6.244 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.134 2.972 -7.603 1.00 0.00 H new ATOM 157 N ASN A 12 -1.632 1.318 -0.893 1.00 0.00 N ATOM 158 CA ASN A 12 -1.995 0.899 0.455 1.00 0.00 C ATOM 159 C ASN A 12 -2.581 2.026 1.287 1.00 0.00 C ATOM 160 O ASN A 12 -3.682 1.883 1.797 1.00 0.00 O ATOM 161 CB ASN A 12 -0.820 0.267 1.202 1.00 0.00 C ATOM 162 CG ASN A 12 0.510 0.988 1.051 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.574 2.185 0.783 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.590 0.249 1.257 1.00 0.00 N ATOM 0 H ASN A 12 -1.283 2.274 -0.967 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.769 0.144 0.318 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.069 0.217 2.262 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.700 -0.759 0.855 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.516 0.671 1.195 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.495 -0.742 1.477 1.00 0.00 H new ATOM 171 N LEU A 13 -1.827 3.116 1.428 1.00 0.00 N ATOM 172 CA LEU A 13 -2.219 4.290 2.233 1.00 0.00 C ATOM 173 C LEU A 13 -3.480 4.972 1.698 1.00 0.00 C ATOM 174 O LEU A 13 -3.468 6.148 1.336 1.00 0.00 O ATOM 175 CB LEU A 13 -1.066 5.298 2.270 1.00 0.00 C ATOM 176 CG LEU A 13 0.156 4.866 3.084 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.348 5.752 2.762 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.155 4.918 4.574 1.00 0.00 C ATOM 0 H LEU A 13 -0.914 3.217 0.984 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.443 3.934 3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.748 5.499 1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.440 6.237 2.678 1.00 0.00 H new ATOM 0 HG LEU A 13 0.405 3.839 2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.209 5.432 3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.583 5.674 1.701 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.108 6.787 3.005 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.723 4.608 5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.426 5.936 4.854 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.985 4.247 4.796 1.00 0.00 H new ATOM 190 N CYS A 14 -4.550 4.214 1.637 1.00 0.00 N ATOM 191 CA CYS A 14 -5.824 4.696 1.145 1.00 0.00 C ATOM 192 C CYS A 14 -6.961 3.884 1.760 1.00 0.00 C ATOM 193 O CYS A 14 -6.739 2.770 2.241 1.00 0.00 O ATOM 194 CB CYS A 14 -5.848 4.607 -0.388 1.00 0.00 C ATOM 195 SG CYS A 14 -4.890 3.233 -1.072 1.00 0.00 S ATOM 0 H CYS A 14 -4.563 3.237 1.929 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.959 5.738 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.882 4.513 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.466 5.541 -0.800 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.697 2.285 -1.447 1.00 0.00 H new ATOM 201 N LEU A 15 -8.171 4.436 1.761 1.00 0.00 N ATOM 202 CA LEU A 15 -9.336 3.676 2.188 1.00 0.00 C ATOM 203 C LEU A 15 -9.682 2.659 1.112 1.00 0.00 C ATOM 204 O LEU A 15 -10.229 3.000 0.062 1.00 0.00 O ATOM 205 CB LEU A 15 -10.552 4.567 2.498 1.00 0.00 C ATOM 206 CG LEU A 15 -10.499 6.004 1.970 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.904 6.513 1.684 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.816 6.918 2.976 1.00 0.00 C ATOM 0 H LEU A 15 -8.367 5.395 1.474 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.083 3.172 3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.440 4.086 2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.680 4.606 3.580 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.923 6.007 1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.851 7.535 1.309 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.376 5.876 0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.492 6.493 2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.788 7.934 2.583 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.371 6.906 3.914 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.799 6.569 3.153 1.00 0.00 H new ATOM 220 N CYS A 16 -9.314 1.422 1.379 1.00 0.00 N ATOM 221 CA CYS A 16 -9.474 0.342 0.434 1.00 0.00 C ATOM 222 C CYS A 16 -10.832 -0.322 0.601 1.00 0.00 C ATOM 223 O CYS A 16 -11.713 -0.197 -0.251 1.00 0.00 O ATOM 224 CB CYS A 16 -8.355 -0.672 0.643 1.00 0.00 C ATOM 225 SG CYS A 16 -8.517 -2.188 -0.315 1.00 0.00 S ATOM 0 H CYS A 16 -8.893 1.139 2.264 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.420 0.740 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.405 -0.200 0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.312 -0.931 1.701 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.568 -2.244 -1.202 1.00 0.00 H new ATOM 231 N GLU A 17 -10.990 -1.035 1.701 1.00 0.00 N ATOM 232 CA GLU A 17 -12.272 -1.624 2.042 1.00 0.00 C ATOM 233 C GLU A 17 -13.152 -0.544 2.649 1.00 0.00 C ATOM 234 O GLU A 17 -12.620 0.456 3.126 1.00 0.00 O ATOM 235 CB GLU A 17 -12.080 -2.786 3.022 1.00 0.00 C ATOM 236 CG GLU A 17 -13.333 -3.612 3.260 1.00 0.00 C ATOM 237 CD GLU A 17 -13.956 -4.121 1.974 1.00 0.00 C ATOM 238 OE1 GLU A 17 -13.528 -5.182 1.474 1.00 0.00 O ATOM 239 OE2 GLU A 17 -14.882 -3.462 1.460 1.00 0.00 O ATOM 0 H GLU A 17 -10.246 -1.220 2.374 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.750 -2.023 1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.294 -3.439 2.644 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.733 -2.389 3.976 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.087 -4.460 3.900 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.064 -3.008 3.798 1.00 0.00 H new ATOM 246 N GLY A 18 -14.474 -0.773 2.621 1.00 0.00 N ATOM 247 CA GLY A 18 -15.490 0.187 3.087 1.00 0.00 C ATOM 248 C GLY A 18 -14.943 1.428 3.771 1.00 0.00 C ATOM 249 O GLY A 18 -14.881 2.501 3.168 1.00 0.00 O ATOM 0 H GLY A 18 -14.874 -1.643 2.269 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -16.091 0.498 2.233 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -16.159 -0.324 3.779 1.00 0.00 H new ATOM 253 N SER A 19 -14.545 1.289 5.025 1.00 0.00 N ATOM 254 CA SER A 19 -13.964 2.399 5.761 1.00 0.00 C ATOM 255 C SER A 19 -12.568 2.054 6.272 1.00 0.00 C ATOM 256 O SER A 19 -12.020 2.748 7.130 1.00 0.00 O ATOM 257 CB SER A 19 -14.873 2.780 6.927 1.00 0.00 C ATOM 258 OG SER A 19 -15.266 1.629 7.662 1.00 0.00 O ATOM 0 H SER A 19 -14.614 0.419 5.554 1.00 0.00 H new ATOM 0 HA SER A 19 -13.872 3.247 5.083 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.354 3.477 7.585 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.757 3.295 6.551 1.00 0.00 H new ATOM 0 HG SER A 19 -15.846 1.898 8.405 1.00 0.00 H new ATOM 264 N ASN A 20 -11.994 0.981 5.744 1.00 0.00 N ATOM 265 CA ASN A 20 -10.669 0.538 6.169 1.00 0.00 C ATOM 266 C ASN A 20 -9.586 1.297 5.422 1.00 0.00 C ATOM 267 O ASN A 20 -9.376 1.084 4.226 1.00 0.00 O ATOM 268 CB ASN A 20 -10.482 -0.965 5.936 1.00 0.00 C ATOM 269 CG ASN A 20 -11.351 -1.831 6.831 1.00 0.00 C ATOM 270 OD1 ASN A 20 -12.519 -1.335 7.201 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -10.973 -2.944 7.189 1.00 0.00 N flip ATOM 0 H ASN A 20 -12.422 0.401 5.022 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.586 0.741 7.237 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.707 -1.194 4.894 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.436 -1.222 6.100 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.065 -3.297 6.885 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.567 -3.515 7.790 1.00 0.00 H new ATOM 278 N VAL A 21 -8.907 2.188 6.122 1.00 0.00 N ATOM 279 CA VAL A 21 -7.809 2.932 5.530 1.00 0.00 C ATOM 280 C VAL A 21 -6.508 2.194 5.782 1.00 0.00 C ATOM 281 O VAL A 21 -5.977 2.208 6.894 1.00 0.00 O ATOM 282 CB VAL A 21 -7.698 4.366 6.087 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.759 5.189 5.227 1.00 0.00 C ATOM 284 CG2 VAL A 21 -9.066 5.024 6.177 1.00 0.00 C ATOM 0 H VAL A 21 -9.096 2.414 7.099 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.008 3.011 4.461 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.289 4.313 7.096 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.688 6.199 5.630 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.771 4.729 5.225 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.142 5.231 4.207 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.959 6.034 6.573 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.514 5.069 5.184 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.707 4.441 6.839 1.00 0.00 H new ATOM 294 N CYS A 22 -6.005 1.542 4.753 1.00 0.00 N ATOM 295 CA CYS A 22 -4.833 0.704 4.883 1.00 0.00 C ATOM 296 C CYS A 22 -3.542 1.508 4.823 1.00 0.00 C ATOM 297 O CYS A 22 -3.544 2.696 4.489 1.00 0.00 O ATOM 298 CB CYS A 22 -4.844 -0.380 3.807 1.00 0.00 C ATOM 299 SG CYS A 22 -5.497 -1.951 4.407 1.00 0.00 S ATOM 0 H CYS A 22 -6.394 1.578 3.811 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.869 0.235 5.866 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.443 -0.041 2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.829 -0.530 3.438 1.00 0.00 H new ATOM 0 HG CYS A 22 -6.467 -2.341 3.635 1.00 0.00 H new ATOM 305 N GLY A 23 -2.446 0.841 5.165 1.00 0.00 N ATOM 306 CA GLY A 23 -1.146 1.468 5.152 1.00 0.00 C ATOM 307 C GLY A 23 -0.064 0.495 4.742 1.00 0.00 C ATOM 308 O GLY A 23 -0.329 -0.463 4.014 1.00 0.00 O ATOM 0 H GLY A 23 -2.440 -0.137 5.454 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.156 2.313 4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.923 1.865 6.142 1.00 0.00 H new ATOM 312 N GLN A 24 1.139 0.684 5.253 1.00 0.00 N ATOM 313 CA GLN A 24 2.267 -0.116 4.818 1.00 0.00 C ATOM 314 C GLN A 24 2.340 -1.394 5.630 1.00 0.00 C ATOM 315 O GLN A 24 2.197 -1.387 6.852 1.00 0.00 O ATOM 316 CB GLN A 24 3.567 0.683 4.910 1.00 0.00 C ATOM 317 CG GLN A 24 3.647 1.779 3.863 1.00 0.00 C ATOM 318 CD GLN A 24 4.950 2.549 3.895 1.00 0.00 C ATOM 319 OE1 GLN A 24 5.559 2.734 4.949 1.00 0.00 O ATOM 320 NE2 GLN A 24 5.398 2.983 2.728 1.00 0.00 N ATOM 0 H GLN A 24 1.358 1.380 5.965 1.00 0.00 H new ATOM 0 HA GLN A 24 2.126 -0.386 3.771 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.649 1.126 5.903 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.415 0.008 4.791 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.519 1.337 2.875 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.820 2.473 4.011 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.861 2.808 1.879 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.280 3.493 2.678 1.00 0.00 H new ATOM 329 N GLY A 25 2.544 -2.492 4.925 1.00 0.00 N ATOM 330 CA GLY A 25 2.340 -3.805 5.493 1.00 0.00 C ATOM 331 C GLY A 25 1.161 -4.470 4.821 1.00 0.00 C ATOM 332 O GLY A 25 0.977 -5.684 4.893 1.00 0.00 O ATOM 0 H GLY A 25 2.853 -2.496 3.953 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.236 -4.412 5.362 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.163 -3.725 6.565 1.00 0.00 H new ATOM 336 N ASN A 26 0.362 -3.649 4.156 1.00 0.00 N ATOM 337 CA ASN A 26 -0.722 -4.128 3.314 1.00 0.00 C ATOM 338 C ASN A 26 -0.486 -3.679 1.876 1.00 0.00 C ATOM 339 O ASN A 26 0.323 -2.781 1.624 1.00 0.00 O ATOM 340 CB ASN A 26 -2.082 -3.592 3.780 1.00 0.00 C ATOM 341 CG ASN A 26 -2.588 -4.200 5.081 1.00 0.00 C ATOM 342 OD1 ASN A 26 -1.692 -4.502 6.005 1.00 0.00 O flip ATOM 343 ND2 ASN A 26 -3.792 -4.367 5.262 1.00 0.00 N flip ATOM 0 H ASN A 26 0.447 -2.633 4.185 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.738 -5.216 3.381 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.010 -2.511 3.903 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.818 -3.775 2.997 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.457 -4.123 4.528 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.127 -4.749 6.147 1.00 0.00 H new ATOM 350 N LYS A 27 -1.180 -4.312 0.947 1.00 0.00 N ATOM 351 CA LYS A 27 -1.168 -3.903 -0.444 1.00 0.00 C ATOM 352 C LYS A 27 -2.552 -4.133 -1.052 1.00 0.00 C ATOM 353 O LYS A 27 -3.037 -5.261 -1.107 1.00 0.00 O ATOM 354 CB LYS A 27 -0.097 -4.669 -1.228 1.00 0.00 C ATOM 355 CG LYS A 27 -0.043 -4.291 -2.702 1.00 0.00 C ATOM 356 CD LYS A 27 1.355 -4.458 -3.276 1.00 0.00 C ATOM 357 CE LYS A 27 1.800 -5.913 -3.310 1.00 0.00 C ATOM 358 NZ LYS A 27 1.050 -6.710 -4.314 1.00 0.00 N ATOM 0 H LYS A 27 -1.767 -5.124 1.137 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.924 -2.842 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.877 -4.482 -0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.289 -5.739 -1.141 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.743 -4.911 -3.262 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.365 -3.257 -2.824 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.381 -4.050 -4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.061 -3.879 -2.680 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.865 -5.959 -3.535 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.663 -6.355 -2.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.445 -7.671 -4.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.048 -6.760 -4.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.131 -6.258 -5.247 1.00 0.00 H new ATOM 372 N CYS A 28 -3.187 -3.061 -1.491 1.00 0.00 N ATOM 373 CA CYS A 28 -4.531 -3.130 -2.040 1.00 0.00 C ATOM 374 C CYS A 28 -4.488 -3.387 -3.538 1.00 0.00 C ATOM 375 O CYS A 28 -3.741 -2.735 -4.265 1.00 0.00 O ATOM 376 CB CYS A 28 -5.288 -1.830 -1.759 1.00 0.00 C ATOM 377 SG CYS A 28 -6.903 -1.727 -2.557 1.00 0.00 S ATOM 0 H CYS A 28 -2.789 -2.122 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.052 -3.957 -1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.420 -1.725 -0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.678 -0.989 -2.089 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.827 -1.600 -1.652 1.00 0.00 H new ATOM 383 N ILE A 29 -5.286 -4.340 -3.990 1.00 0.00 N ATOM 384 CA ILE A 29 -5.343 -4.698 -5.396 1.00 0.00 C ATOM 385 C ILE A 29 -6.785 -4.725 -5.892 1.00 0.00 C ATOM 386 O ILE A 29 -7.657 -5.366 -5.295 1.00 0.00 O ATOM 387 CB ILE A 29 -4.673 -6.061 -5.662 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.058 -7.063 -4.575 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.159 -5.902 -5.737 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.528 -8.461 -4.814 1.00 0.00 C ATOM 0 H ILE A 29 -5.910 -4.885 -3.395 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.793 -3.934 -5.945 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.025 -6.443 -6.620 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.687 -6.703 -3.615 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.145 -7.105 -4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.700 -6.873 -5.925 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.905 -5.217 -6.546 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.788 -5.502 -4.793 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.843 -9.114 -4.000 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.919 -8.842 -5.757 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.439 -8.435 -4.857 1.00 0.00 H new ATOM 402 N LEU A 30 -7.022 -3.997 -6.969 1.00 0.00 N ATOM 403 CA LEU A 30 -8.333 -3.902 -7.583 1.00 0.00 C ATOM 404 C LEU A 30 -8.519 -4.989 -8.636 1.00 0.00 C ATOM 405 O LEU A 30 -7.747 -5.091 -9.591 1.00 0.00 O ATOM 406 CB LEU A 30 -8.526 -2.532 -8.249 1.00 0.00 C ATOM 407 CG LEU A 30 -8.577 -1.317 -7.315 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.216 -1.017 -6.717 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.107 -0.105 -8.062 1.00 0.00 C ATOM 0 H LEU A 30 -6.304 -3.451 -7.445 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.073 -4.030 -6.793 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.714 -2.381 -8.960 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.452 -2.560 -8.823 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.253 -1.553 -6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.290 -0.150 -6.061 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.873 -1.878 -6.143 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.506 -0.807 -7.517 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.139 0.752 -7.389 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.452 0.119 -8.904 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.111 -0.315 -8.430 1.00 0.00 H new ATOM 518 N GLN A 38 -9.194 -5.012 -2.616 1.00 0.00 N ATOM 519 CA GLN A 38 -8.940 -5.731 -1.375 1.00 0.00 C ATOM 520 C GLN A 38 -7.529 -5.504 -0.850 1.00 0.00 C ATOM 521 O GLN A 38 -6.595 -5.288 -1.618 1.00 0.00 O ATOM 522 CB GLN A 38 -9.180 -7.217 -1.613 1.00 0.00 C ATOM 523 CG GLN A 38 -9.917 -7.907 -0.479 1.00 0.00 C ATOM 524 CD GLN A 38 -11.223 -7.208 -0.134 1.00 0.00 C ATOM 525 OE1 GLN A 38 -12.263 -7.461 -0.747 1.00 0.00 O ATOM 526 NE2 GLN A 38 -11.191 -6.344 0.870 1.00 0.00 N ATOM 0 HA GLN A 38 -9.622 -5.350 -0.615 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.751 -7.341 -2.533 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.220 -7.711 -1.764 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -10.122 -8.941 -0.757 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.278 -7.935 0.403 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.313 -6.158 1.355 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -12.044 -5.865 1.158 1.00 0.00 H new ATOM 535 N CYS A 39 -7.394 -5.568 0.470 1.00 0.00 N ATOM 536 CA CYS A 39 -6.117 -5.377 1.132 1.00 0.00 C ATOM 537 C CYS A 39 -5.447 -6.713 1.403 1.00 0.00 C ATOM 538 O CYS A 39 -5.803 -7.411 2.355 1.00 0.00 O ATOM 539 CB CYS A 39 -6.311 -4.648 2.452 1.00 0.00 C ATOM 540 SG CYS A 39 -6.990 -2.986 2.293 1.00 0.00 S ATOM 0 H CYS A 39 -8.168 -5.754 1.107 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.484 -4.783 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.973 -5.239 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.351 -4.587 2.964 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.579 -2.866 1.140 1.00 0.00 H new ATOM 546 N VAL A 40 -4.497 -7.071 0.563 1.00 0.00 N ATOM 547 CA VAL A 40 -3.705 -8.261 0.782 1.00 0.00 C ATOM 548 C VAL A 40 -2.457 -7.881 1.576 1.00 0.00 C ATOM 549 O VAL A 40 -2.103 -6.702 1.653 1.00 0.00 O ATOM 550 CB VAL A 40 -3.331 -8.917 -0.565 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.110 -8.257 -1.190 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.129 -10.415 -0.406 1.00 0.00 C ATOM 0 H VAL A 40 -4.255 -6.551 -0.281 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.282 -8.991 1.350 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.167 -8.764 -1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.877 -8.745 -2.136 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.318 -7.202 -1.368 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.260 -8.351 -0.514 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.867 -10.851 -1.370 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.325 -10.600 0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.050 -10.870 -0.041 1.00 0.00 H new ATOM 562 N THR A 41 -1.797 -8.850 2.182 1.00 0.00 N ATOM 563 CA THR A 41 -0.650 -8.545 3.013 1.00 0.00 C ATOM 564 C THR A 41 0.642 -8.531 2.209 1.00 0.00 C ATOM 565 O THR A 41 0.957 -9.472 1.478 1.00 0.00 O ATOM 566 CB THR A 41 -0.533 -9.523 4.191 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.753 -10.868 3.742 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.538 -9.173 5.277 1.00 0.00 C ATOM 0 H THR A 41 -2.031 -9.841 2.116 1.00 0.00 H new ATOM 0 HA THR A 41 -0.810 -7.544 3.413 1.00 0.00 H new ATOM 0 HB THR A 41 0.473 -9.444 4.604 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.674 -11.483 4.501 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.440 -9.877 6.104 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.347 -8.162 5.637 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.548 -9.229 4.870 1.00 0.00 H new ATOM 576 N GLY A 42 1.365 -7.435 2.343 1.00 0.00 N ATOM 577 CA GLY A 42 2.618 -7.257 1.639 1.00 0.00 C ATOM 578 C GLY A 42 3.137 -5.853 1.829 1.00 0.00 C ATOM 579 O GLY A 42 3.130 -5.345 2.946 1.00 0.00 O ATOM 0 H GLY A 42 1.102 -6.650 2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.352 -7.975 2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.477 -7.458 0.577 1.00 0.00 H new ATOM 583 N GLU A 43 3.573 -5.215 0.758 1.00 0.00 N ATOM 584 CA GLU A 43 3.979 -3.815 0.826 1.00 0.00 C ATOM 585 C GLU A 43 3.590 -3.084 -0.453 1.00 0.00 C ATOM 586 O GLU A 43 4.133 -3.345 -1.526 1.00 0.00 O ATOM 587 CB GLU A 43 5.481 -3.670 1.097 1.00 0.00 C ATOM 588 CG GLU A 43 5.891 -4.127 2.490 1.00 0.00 C ATOM 589 CD GLU A 43 7.143 -3.443 2.989 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.255 -3.909 2.666 1.00 0.00 O ATOM 591 OE2 GLU A 43 7.020 -2.435 3.713 1.00 0.00 O ATOM 0 H GLU A 43 3.656 -5.637 -0.167 1.00 0.00 H new ATOM 0 HA GLU A 43 3.452 -3.360 1.664 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.034 -4.247 0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.767 -2.626 0.966 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.075 -3.932 3.186 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.051 -5.205 2.481 1.00 0.00 H new ATOM 598 N GLY A 44 2.629 -2.182 -0.322 1.00 0.00 N ATOM 599 CA GLY A 44 2.118 -1.458 -1.466 1.00 0.00 C ATOM 600 C GLY A 44 2.878 -0.172 -1.753 1.00 0.00 C ATOM 601 O GLY A 44 4.104 -0.130 -1.671 1.00 0.00 O ATOM 0 H GLY A 44 2.191 -1.937 0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.163 -2.102 -2.344 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.067 -1.221 -1.298 1.00 0.00 H new ATOM 605 N THR A 45 2.136 0.879 -2.083 1.00 0.00 N ATOM 606 CA THR A 45 2.712 2.178 -2.408 1.00 0.00 C ATOM 607 C THR A 45 1.780 3.300 -1.956 1.00 0.00 C ATOM 608 O THR A 45 0.558 3.125 -1.937 1.00 0.00 O ATOM 609 CB THR A 45 2.955 2.317 -3.928 1.00 0.00 C ATOM 610 OG1 THR A 45 2.576 1.113 -4.612 1.00 0.00 O ATOM 611 CG2 THR A 45 4.412 2.635 -4.224 1.00 0.00 C ATOM 0 H THR A 45 1.118 0.854 -2.133 1.00 0.00 H new ATOM 0 HA THR A 45 3.666 2.253 -1.886 1.00 0.00 H new ATOM 0 HB THR A 45 2.339 3.142 -4.286 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.654 0.880 -4.377 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.553 2.727 -5.301 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.685 3.573 -3.741 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.044 1.833 -3.843 1.00 0.00 H new ATOM 619 N PRO A 46 2.343 4.456 -1.561 1.00 0.00 N ATOM 620 CA PRO A 46 1.553 5.641 -1.213 1.00 0.00 C ATOM 621 C PRO A 46 0.700 6.098 -2.388 1.00 0.00 C ATOM 622 O PRO A 46 1.170 6.149 -3.525 1.00 0.00 O ATOM 623 CB PRO A 46 2.606 6.701 -0.871 1.00 0.00 C ATOM 624 CG PRO A 46 3.841 5.929 -0.559 1.00 0.00 C ATOM 625 CD PRO A 46 3.787 4.699 -1.418 1.00 0.00 C ATOM 0 HA PRO A 46 0.860 5.450 -0.394 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.767 7.382 -1.707 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.294 7.308 -0.021 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.733 6.517 -0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.880 5.666 0.498 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.266 4.860 -2.384 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.293 3.856 -0.948 1.00 0.00 H new ATOM 633 N LYS A 47 -0.557 6.407 -2.114 1.00 0.00 N ATOM 634 CA LYS A 47 -1.492 6.772 -3.157 1.00 0.00 C ATOM 635 C LYS A 47 -1.478 8.282 -3.406 1.00 0.00 C ATOM 636 O LYS A 47 -1.511 9.071 -2.461 1.00 0.00 O ATOM 637 CB LYS A 47 -2.898 6.330 -2.756 1.00 0.00 C ATOM 638 CG LYS A 47 -3.850 6.284 -3.926 1.00 0.00 C ATOM 639 CD LYS A 47 -5.215 6.827 -3.562 1.00 0.00 C ATOM 640 CE LYS A 47 -5.978 7.251 -4.805 1.00 0.00 C ATOM 641 NZ LYS A 47 -7.197 8.032 -4.482 1.00 0.00 N ATOM 0 H LYS A 47 -0.951 6.411 -1.173 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.194 6.272 -4.079 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.847 5.343 -2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.288 7.014 -2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.438 6.862 -4.753 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.949 5.256 -4.274 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.782 6.067 -3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.105 7.678 -2.890 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.326 7.848 -5.442 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.258 6.366 -5.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.521 8.537 -5.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.945 7.388 -4.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.980 8.720 -3.733 1.00 0.00 H new