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 6 CYS SG : rot -45:sc= -3.93! USER MOD Set 1.2: A 14 CYS SG : rot 108:sc= -3.78! USER MOD Set 1.3: A 16 CYS SG : rot 121:sc= -1.42! USER MOD Set 1.4: A 22 CYS SG : rot 108:sc= -2.9! USER MOD Set 1.5: A 28 CYS SG : rot 127:sc= -1.53! USER MOD Set 1.6: A 39 CYS SG : rot -105:sc= -3.08! USER MOD Set 2.1: A 4 THR OG1 : rot -16:sc= 1.4 USER MOD Set 2.2: A 7 THR OG1 : rot 180:sc= 0.285 USER MOD Set 2.3: A 47 LYS NZ :NH3+ 179:sc= 1.94 (180deg=0.496) USER MOD Single : A 9 SER OG : rot -145:sc= 0.21 USER MOD Single : A 11 GLN : amide:sc= -5.25! C(o=-5.3!,f=-3.5!) USER MOD Single : A 12 ASN : amide:sc= 0.498 K(o=0.5,f=-7.9!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -3.32! K(o=-3.3!,f=-0.95) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.013) USER MOD Single : A 38 GLN : amide:sc= -0.148 K(o=-0.15,f=-0.86) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00049 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0309 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -8.088 8.984 0.409 1.00 0.00 N ATOM 57 CA THR A 4 -9.314 8.742 -0.313 1.00 0.00 C ATOM 58 C THR A 4 -9.373 7.271 -0.694 1.00 0.00 C ATOM 59 O THR A 4 -8.618 6.467 -0.142 1.00 0.00 O ATOM 60 CB THR A 4 -9.408 9.629 -1.570 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.107 9.777 -2.164 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.986 10.997 -1.229 1.00 0.00 C ATOM 0 HA THR A 4 -10.160 8.995 0.326 1.00 0.00 H new ATOM 0 HB THR A 4 -10.076 9.145 -2.283 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.420 9.510 -1.518 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.042 11.604 -2.133 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.985 10.876 -0.811 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.345 11.491 -0.499 1.00 0.00 H new ATOM 70 N ASP A 5 -10.198 6.913 -1.656 1.00 0.00 N ATOM 71 CA ASP A 5 -10.387 5.509 -1.985 1.00 0.00 C ATOM 72 C ASP A 5 -9.306 5.069 -2.960 1.00 0.00 C ATOM 73 O ASP A 5 -8.884 5.850 -3.813 1.00 0.00 O ATOM 74 CB ASP A 5 -11.764 5.283 -2.619 1.00 0.00 C ATOM 75 CG ASP A 5 -12.914 5.775 -1.761 1.00 0.00 C ATOM 76 OD1 ASP A 5 -13.296 6.962 -1.892 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.463 4.977 -0.978 1.00 0.00 O ATOM 0 H ASP A 5 -10.744 7.564 -2.220 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.323 4.924 -1.068 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.798 5.789 -3.584 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.895 4.218 -2.813 1.00 0.00 H new ATOM 82 N CYS A 6 -8.826 3.838 -2.800 1.00 0.00 N ATOM 83 CA CYS A 6 -7.787 3.299 -3.669 1.00 0.00 C ATOM 84 C CYS A 6 -8.145 3.489 -5.134 1.00 0.00 C ATOM 85 O CYS A 6 -9.263 3.206 -5.565 1.00 0.00 O ATOM 86 CB CYS A 6 -7.554 1.817 -3.400 1.00 0.00 C ATOM 87 SG CYS A 6 -7.277 1.405 -1.665 1.00 0.00 S ATOM 0 H CYS A 6 -9.142 3.195 -2.074 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.872 3.849 -3.449 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.416 1.256 -3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.693 1.486 -3.981 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.438 2.252 -1.147 1.00 0.00 H new ATOM 93 N THR A 7 -7.178 3.966 -5.880 1.00 0.00 N ATOM 94 CA THR A 7 -7.363 4.291 -7.276 1.00 0.00 C ATOM 95 C THR A 7 -6.502 3.370 -8.134 1.00 0.00 C ATOM 96 O THR A 7 -6.643 3.312 -9.355 1.00 0.00 O ATOM 97 CB THR A 7 -6.957 5.754 -7.507 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.510 6.572 -6.465 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.438 6.262 -8.853 1.00 0.00 C ATOM 0 H THR A 7 -6.234 4.141 -5.535 1.00 0.00 H new ATOM 0 HA THR A 7 -8.409 4.156 -7.552 1.00 0.00 H new ATOM 0 HB THR A 7 -5.868 5.808 -7.495 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.251 7.506 -6.610 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.132 7.300 -8.981 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.003 5.655 -9.647 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.525 6.196 -8.900 1.00 0.00 H new ATOM 107 N GLU A 8 -5.624 2.633 -7.463 1.00 0.00 N ATOM 108 CA GLU A 8 -4.636 1.805 -8.130 1.00 0.00 C ATOM 109 C GLU A 8 -4.405 0.517 -7.355 1.00 0.00 C ATOM 110 O GLU A 8 -4.544 0.481 -6.130 1.00 0.00 O ATOM 111 CB GLU A 8 -3.322 2.571 -8.263 1.00 0.00 C ATOM 112 CG GLU A 8 -3.342 3.641 -9.340 1.00 0.00 C ATOM 113 CD GLU A 8 -2.061 4.440 -9.392 1.00 0.00 C ATOM 114 OE1 GLU A 8 -1.915 5.392 -8.595 1.00 0.00 O ATOM 115 OE2 GLU A 8 -1.198 4.132 -10.241 1.00 0.00 O ATOM 0 H GLU A 8 -5.580 2.595 -6.445 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.009 1.552 -9.122 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.085 3.036 -7.306 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.521 1.865 -8.481 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.512 3.172 -10.309 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.179 4.316 -9.161 1.00 0.00 H new ATOM 122 N SER A 9 -4.039 -0.527 -8.075 1.00 0.00 N ATOM 123 CA SER A 9 -3.757 -1.813 -7.468 1.00 0.00 C ATOM 124 C SER A 9 -2.288 -1.878 -7.078 1.00 0.00 C ATOM 125 O SER A 9 -1.404 -1.625 -7.897 1.00 0.00 O ATOM 126 CB SER A 9 -4.099 -2.944 -8.438 1.00 0.00 C ATOM 127 OG SER A 9 -5.447 -2.854 -8.861 1.00 0.00 O ATOM 0 H SER A 9 -3.930 -0.508 -9.089 1.00 0.00 H new ATOM 0 HA SER A 9 -4.371 -1.930 -6.575 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.438 -2.899 -9.303 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.928 -3.907 -7.956 1.00 0.00 H new ATOM 0 HG SER A 9 -5.814 -3.755 -8.977 1.00 0.00 H new ATOM 133 N GLY A 10 -2.036 -2.207 -5.823 1.00 0.00 N ATOM 134 CA GLY A 10 -0.689 -2.164 -5.304 1.00 0.00 C ATOM 135 C GLY A 10 -0.519 -0.995 -4.366 1.00 0.00 C ATOM 136 O GLY A 10 0.544 -0.795 -3.788 1.00 0.00 O ATOM 0 H GLY A 10 -2.744 -2.504 -5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.466 -3.093 -4.780 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.021 -2.083 -6.127 1.00 0.00 H new ATOM 140 N GLN A 11 -1.587 -0.231 -4.207 1.00 0.00 N ATOM 141 CA GLN A 11 -1.595 0.902 -3.298 1.00 0.00 C ATOM 142 C GLN A 11 -2.030 0.446 -1.917 1.00 0.00 C ATOM 143 O GLN A 11 -2.557 -0.651 -1.765 1.00 0.00 O ATOM 144 CB GLN A 11 -2.546 1.985 -3.801 1.00 0.00 C ATOM 145 CG GLN A 11 -1.858 3.315 -4.025 1.00 0.00 C ATOM 146 CD GLN A 11 -1.824 3.730 -5.472 1.00 0.00 C ATOM 147 OE1 GLN A 11 -0.920 3.352 -6.209 1.00 0.00 O ATOM 148 NE2 GLN A 11 -2.793 4.538 -5.882 1.00 0.00 N ATOM 0 H GLN A 11 -2.467 -0.378 -4.701 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.588 1.315 -3.247 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.002 1.656 -4.735 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.353 2.116 -3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.370 4.083 -3.445 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.837 3.257 -3.646 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.525 4.827 -5.233 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.806 4.871 -6.846 1.00 0.00 H new ATOM 157 N ASN A 12 -1.801 1.269 -0.908 1.00 0.00 N ATOM 158 CA ASN A 12 -2.211 0.911 0.442 1.00 0.00 C ATOM 159 C ASN A 12 -2.789 2.079 1.219 1.00 0.00 C ATOM 160 O ASN A 12 -3.905 1.968 1.707 1.00 0.00 O ATOM 161 CB ASN A 12 -1.080 0.266 1.238 1.00 0.00 C ATOM 162 CG ASN A 12 0.273 0.950 1.116 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.375 2.149 0.870 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.326 0.176 1.318 1.00 0.00 N ATOM 0 H ASN A 12 -1.341 2.176 -0.993 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.006 0.177 0.310 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.364 0.245 2.290 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.975 -0.770 0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.265 0.571 1.272 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.199 -0.816 1.520 1.00 0.00 H new ATOM 171 N LEU A 13 -2.018 3.159 1.357 1.00 0.00 N ATOM 172 CA LEU A 13 -2.438 4.377 2.083 1.00 0.00 C ATOM 173 C LEU A 13 -3.656 5.046 1.444 1.00 0.00 C ATOM 174 O LEU A 13 -3.612 6.195 1.001 1.00 0.00 O ATOM 175 CB LEU A 13 -1.273 5.367 2.162 1.00 0.00 C ATOM 176 CG LEU A 13 -0.154 4.966 3.126 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.065 5.852 2.935 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.634 5.054 4.566 1.00 0.00 C ATOM 0 H LEU A 13 -1.077 3.222 0.969 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.730 4.072 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.849 5.487 1.165 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.661 6.340 2.463 1.00 0.00 H new ATOM 0 HG LEU A 13 0.125 3.935 2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.848 5.549 3.630 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.430 5.753 1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.793 6.890 3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.175 4.765 5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.940 6.077 4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.481 4.383 4.709 1.00 0.00 H new ATOM 190 N CYS A 14 -4.718 4.285 1.383 1.00 0.00 N ATOM 191 CA CYS A 14 -5.990 4.701 0.837 1.00 0.00 C ATOM 192 C CYS A 14 -7.084 3.841 1.471 1.00 0.00 C ATOM 193 O CYS A 14 -6.819 2.698 1.862 1.00 0.00 O ATOM 194 CB CYS A 14 -5.943 4.562 -0.693 1.00 0.00 C ATOM 195 SG CYS A 14 -5.066 3.094 -1.276 1.00 0.00 S ATOM 0 H CYS A 14 -4.724 3.324 1.724 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.207 5.745 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.963 4.538 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.466 5.447 -1.113 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.922 2.234 -1.744 1.00 0.00 H new ATOM 201 N LEU A 15 -8.290 4.371 1.609 1.00 0.00 N ATOM 202 CA LEU A 15 -9.385 3.581 2.165 1.00 0.00 C ATOM 203 C LEU A 15 -9.875 2.575 1.134 1.00 0.00 C ATOM 204 O LEU A 15 -10.746 2.864 0.313 1.00 0.00 O ATOM 205 CB LEU A 15 -10.547 4.451 2.677 1.00 0.00 C ATOM 206 CG LEU A 15 -10.639 5.867 2.102 1.00 0.00 C ATOM 207 CD1 LEU A 15 -12.088 6.320 2.050 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.821 6.834 2.946 1.00 0.00 C ATOM 0 H LEU A 15 -8.536 5.326 1.350 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.994 3.049 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.482 3.933 2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.466 4.527 3.761 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.236 5.857 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -12.139 7.328 1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.659 5.641 1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.507 6.316 3.056 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.896 7.837 2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.203 6.839 3.967 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.777 6.519 2.951 1.00 0.00 H new ATOM 220 N CYS A 16 -9.258 1.406 1.172 1.00 0.00 N ATOM 221 CA CYS A 16 -9.593 0.303 0.293 1.00 0.00 C ATOM 222 C CYS A 16 -11.021 -0.151 0.536 1.00 0.00 C ATOM 223 O CYS A 16 -11.918 0.114 -0.264 1.00 0.00 O ATOM 224 CB CYS A 16 -8.616 -0.846 0.547 1.00 0.00 C ATOM 225 SG CYS A 16 -8.995 -2.382 -0.331 1.00 0.00 S ATOM 0 H CYS A 16 -8.501 1.196 1.823 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.514 0.625 -0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.615 -0.521 0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.593 -1.053 1.617 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.996 -2.700 -1.099 1.00 0.00 H new ATOM 231 N GLU A 17 -11.214 -0.824 1.656 1.00 0.00 N ATOM 232 CA GLU A 17 -12.526 -1.295 2.053 1.00 0.00 C ATOM 233 C GLU A 17 -13.204 -0.168 2.840 1.00 0.00 C ATOM 234 O GLU A 17 -12.509 0.744 3.283 1.00 0.00 O ATOM 235 CB GLU A 17 -12.361 -2.594 2.867 1.00 0.00 C ATOM 236 CG GLU A 17 -13.543 -3.561 2.797 1.00 0.00 C ATOM 237 CD GLU A 17 -14.739 -3.135 3.619 1.00 0.00 C ATOM 238 OE1 GLU A 17 -14.717 -3.322 4.852 1.00 0.00 O ATOM 239 OE2 GLU A 17 -15.713 -2.620 3.034 1.00 0.00 O ATOM 0 H GLU A 17 -10.469 -1.058 2.312 1.00 0.00 H new ATOM 0 HA GLU A 17 -13.160 -1.537 1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.468 -3.112 2.518 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.189 -2.330 3.911 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.850 -3.668 1.757 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.215 -4.544 3.135 1.00 0.00 H new ATOM 246 N GLY A 18 -14.531 -0.253 3.004 1.00 0.00 N ATOM 247 CA GLY A 18 -15.359 0.839 3.541 1.00 0.00 C ATOM 248 C GLY A 18 -14.621 1.855 4.398 1.00 0.00 C ATOM 249 O GLY A 18 -14.399 2.990 3.974 1.00 0.00 O ATOM 0 H GLY A 18 -15.066 -1.088 2.766 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.825 1.363 2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -16.164 0.404 4.134 1.00 0.00 H new ATOM 253 N SER A 19 -14.245 1.465 5.602 1.00 0.00 N ATOM 254 CA SER A 19 -13.483 2.349 6.468 1.00 0.00 C ATOM 255 C SER A 19 -12.099 1.773 6.731 1.00 0.00 C ATOM 256 O SER A 19 -11.389 2.207 7.637 1.00 0.00 O ATOM 257 CB SER A 19 -14.231 2.574 7.785 1.00 0.00 C ATOM 258 OG SER A 19 -14.559 1.338 8.398 1.00 0.00 O ATOM 0 H SER A 19 -14.452 0.550 6.001 1.00 0.00 H new ATOM 0 HA SER A 19 -13.365 3.310 5.968 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.615 3.168 8.461 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.141 3.145 7.598 1.00 0.00 H new ATOM 0 HG SER A 19 -15.035 1.506 9.238 1.00 0.00 H new ATOM 264 N ASN A 20 -11.719 0.789 5.930 1.00 0.00 N ATOM 265 CA ASN A 20 -10.397 0.196 6.039 1.00 0.00 C ATOM 266 C ASN A 20 -9.383 1.066 5.331 1.00 0.00 C ATOM 267 O ASN A 20 -9.147 0.925 4.130 1.00 0.00 O ATOM 268 CB ASN A 20 -10.350 -1.209 5.444 1.00 0.00 C ATOM 269 CG ASN A 20 -11.130 -2.241 6.243 1.00 0.00 C ATOM 270 OD1 ASN A 20 -10.774 -3.418 6.265 1.00 0.00 O ATOM 271 ND2 ASN A 20 -12.195 -1.813 6.897 1.00 0.00 N ATOM 0 H ASN A 20 -12.306 0.386 5.200 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.160 0.124 7.100 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.744 -1.176 4.428 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.310 -1.529 5.373 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.754 -2.467 7.445 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.458 -0.828 6.854 1.00 0.00 H new ATOM 278 N VAL A 21 -8.786 1.961 6.082 1.00 0.00 N ATOM 279 CA VAL A 21 -7.754 2.825 5.552 1.00 0.00 C ATOM 280 C VAL A 21 -6.425 2.113 5.695 1.00 0.00 C ATOM 281 O VAL A 21 -5.818 2.102 6.769 1.00 0.00 O ATOM 282 CB VAL A 21 -7.702 4.186 6.283 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.682 5.112 5.634 1.00 0.00 C ATOM 284 CG2 VAL A 21 -9.080 4.832 6.313 1.00 0.00 C ATOM 0 H VAL A 21 -8.998 2.111 7.068 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.976 3.035 4.506 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.387 4.008 7.311 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.664 6.063 6.166 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.694 4.653 5.678 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.957 5.284 4.593 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.022 5.789 6.832 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.429 4.993 5.293 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.777 4.177 6.836 1.00 0.00 H new ATOM 294 N CYS A 22 -6.005 1.479 4.621 1.00 0.00 N ATOM 295 CA CYS A 22 -4.831 0.640 4.647 1.00 0.00 C ATOM 296 C CYS A 22 -3.565 1.483 4.669 1.00 0.00 C ATOM 297 O CYS A 22 -3.585 2.665 4.310 1.00 0.00 O ATOM 298 CB CYS A 22 -4.843 -0.315 3.452 1.00 0.00 C ATOM 299 SG CYS A 22 -4.817 -2.052 3.923 1.00 0.00 S ATOM 0 H CYS A 22 -6.466 1.531 3.712 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.844 0.045 5.560 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.732 -0.122 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.980 -0.105 2.820 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.981 -2.582 3.691 1.00 0.00 H new ATOM 305 N GLY A 23 -2.478 0.877 5.124 1.00 0.00 N ATOM 306 CA GLY A 23 -1.209 1.561 5.192 1.00 0.00 C ATOM 307 C GLY A 23 -0.068 0.645 4.816 1.00 0.00 C ATOM 308 O GLY A 23 -0.244 -0.273 4.016 1.00 0.00 O ATOM 0 H GLY A 23 -2.456 -0.089 5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.222 2.422 4.524 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.054 1.943 6.201 1.00 0.00 H new ATOM 312 N GLN A 24 1.080 0.834 5.437 1.00 0.00 N ATOM 313 CA GLN A 24 2.264 0.087 5.058 1.00 0.00 C ATOM 314 C GLN A 24 2.300 -1.230 5.813 1.00 0.00 C ATOM 315 O GLN A 24 2.041 -1.283 7.014 1.00 0.00 O ATOM 316 CB GLN A 24 3.527 0.907 5.323 1.00 0.00 C ATOM 317 CG GLN A 24 4.795 0.277 4.766 1.00 0.00 C ATOM 318 CD GLN A 24 5.943 1.260 4.709 1.00 0.00 C ATOM 319 OE1 GLN A 24 6.715 1.392 5.660 1.00 0.00 O ATOM 320 NE2 GLN A 24 6.063 1.957 3.590 1.00 0.00 N ATOM 0 H GLN A 24 1.218 1.494 6.202 1.00 0.00 H new ATOM 0 HA GLN A 24 2.226 -0.124 3.989 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.403 1.899 4.888 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.642 1.043 6.398 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.078 -0.574 5.385 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.598 -0.108 3.765 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.401 1.815 2.827 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.818 2.636 3.490 1.00 0.00 H new ATOM 329 N GLY A 25 2.600 -2.291 5.084 1.00 0.00 N ATOM 330 CA GLY A 25 2.478 -3.630 5.614 1.00 0.00 C ATOM 331 C GLY A 25 1.301 -4.338 4.986 1.00 0.00 C ATOM 332 O GLY A 25 1.161 -5.559 5.084 1.00 0.00 O ATOM 0 H GLY A 25 2.931 -2.246 4.120 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.393 -4.190 5.420 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.352 -3.590 6.696 1.00 0.00 H new ATOM 336 N ASN A 26 0.458 -3.561 4.327 1.00 0.00 N ATOM 337 CA ASN A 26 -0.639 -4.098 3.545 1.00 0.00 C ATOM 338 C ASN A 26 -0.536 -3.590 2.119 1.00 0.00 C ATOM 339 O ASN A 26 0.225 -2.660 1.836 1.00 0.00 O ATOM 340 CB ASN A 26 -1.991 -3.704 4.141 1.00 0.00 C ATOM 341 CG ASN A 26 -2.256 -4.342 5.490 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.789 -5.447 5.573 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.901 -3.645 6.557 1.00 0.00 N ATOM 0 H ASN A 26 0.516 -2.543 4.320 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.571 -5.186 3.557 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.033 -2.620 4.244 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.783 -3.990 3.449 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.067 -4.021 7.490 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.461 -2.731 6.446 1.00 0.00 H new ATOM 350 N LYS A 27 -1.281 -4.210 1.229 1.00 0.00 N ATOM 351 CA LYS A 27 -1.314 -3.813 -0.164 1.00 0.00 C ATOM 352 C LYS A 27 -2.695 -4.109 -0.743 1.00 0.00 C ATOM 353 O LYS A 27 -3.127 -5.259 -0.768 1.00 0.00 O ATOM 354 CB LYS A 27 -0.227 -4.558 -0.947 1.00 0.00 C ATOM 355 CG LYS A 27 -0.221 -4.258 -2.439 1.00 0.00 C ATOM 356 CD LYS A 27 1.113 -4.621 -3.079 1.00 0.00 C ATOM 357 CE LYS A 27 1.457 -6.096 -2.906 1.00 0.00 C ATOM 358 NZ LYS A 27 0.508 -6.990 -3.623 1.00 0.00 N ATOM 0 H LYS A 27 -1.882 -5.004 1.450 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.120 -2.743 -0.244 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.747 -4.300 -0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.361 -5.630 -0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.022 -4.814 -2.926 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.426 -3.199 -2.599 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.081 -4.380 -4.142 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.902 -4.012 -2.638 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.468 -6.276 -3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.454 -6.344 -1.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.814 -7.978 -3.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.445 -6.878 -3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.491 -6.740 -4.632 1.00 0.00 H new ATOM 372 N CYS A 28 -3.393 -3.082 -1.191 1.00 0.00 N ATOM 373 CA CYS A 28 -4.715 -3.263 -1.761 1.00 0.00 C ATOM 374 C CYS A 28 -4.600 -3.511 -3.255 1.00 0.00 C ATOM 375 O CYS A 28 -3.880 -2.800 -3.957 1.00 0.00 O ATOM 376 CB CYS A 28 -5.597 -2.038 -1.507 1.00 0.00 C ATOM 377 SG CYS A 28 -7.153 -2.043 -2.428 1.00 0.00 S ATOM 0 H CYS A 28 -3.067 -2.116 -1.171 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.179 -4.124 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.818 -1.978 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.036 -1.140 -1.767 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.145 -1.876 -1.605 1.00 0.00 H new ATOM 383 N ILE A 29 -5.294 -4.522 -3.737 1.00 0.00 N ATOM 384 CA ILE A 29 -5.262 -4.848 -5.147 1.00 0.00 C ATOM 385 C ILE A 29 -6.670 -4.961 -5.704 1.00 0.00 C ATOM 386 O ILE A 29 -7.484 -5.757 -5.231 1.00 0.00 O ATOM 387 CB ILE A 29 -4.472 -6.144 -5.421 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.902 -7.247 -4.453 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.977 -5.880 -5.314 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.213 -8.572 -4.693 1.00 0.00 C ATOM 0 H ILE A 29 -5.886 -5.131 -3.173 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.745 -4.033 -5.655 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.689 -6.481 -6.435 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.699 -6.922 -3.433 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.980 -7.389 -4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.430 -6.802 -5.509 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.688 -5.125 -6.045 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.741 -5.524 -4.311 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.569 -9.304 -3.968 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.437 -8.921 -5.701 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.136 -8.447 -4.583 1.00 0.00 H new ATOM 402 N LEU A 30 -6.956 -4.130 -6.686 1.00 0.00 N ATOM 403 CA LEU A 30 -8.241 -4.137 -7.342 1.00 0.00 C ATOM 404 C LEU A 30 -8.221 -5.132 -8.491 1.00 0.00 C ATOM 405 O LEU A 30 -7.671 -4.856 -9.558 1.00 0.00 O ATOM 406 CB LEU A 30 -8.608 -2.738 -7.863 1.00 0.00 C ATOM 407 CG LEU A 30 -8.857 -1.667 -6.789 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.552 -1.186 -6.173 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.630 -0.496 -7.376 1.00 0.00 C ATOM 0 H LEU A 30 -6.304 -3.434 -7.048 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.997 -4.433 -6.615 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.806 -2.392 -8.515 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.504 -2.824 -8.478 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.453 -2.121 -5.997 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.763 -0.429 -5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.037 -2.027 -5.710 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.920 -0.756 -6.950 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.798 0.253 -6.603 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.057 -0.054 -8.191 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.590 -0.847 -7.756 1.00 0.00 H new ATOM 518 N GLN A 38 -9.439 -5.634 -2.162 1.00 0.00 N ATOM 519 CA GLN A 38 -9.072 -6.305 -0.920 1.00 0.00 C ATOM 520 C GLN A 38 -7.666 -5.920 -0.473 1.00 0.00 C ATOM 521 O GLN A 38 -6.772 -5.712 -1.297 1.00 0.00 O ATOM 522 CB GLN A 38 -9.189 -7.825 -1.084 1.00 0.00 C ATOM 523 CG GLN A 38 -8.989 -8.614 0.205 1.00 0.00 C ATOM 524 CD GLN A 38 -9.966 -8.224 1.299 1.00 0.00 C ATOM 525 OE1 GLN A 38 -11.084 -7.782 1.029 1.00 0.00 O ATOM 526 NE2 GLN A 38 -9.556 -8.394 2.546 1.00 0.00 N ATOM 0 HA GLN A 38 -9.765 -5.980 -0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -10.173 -8.060 -1.491 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.454 -8.157 -1.817 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.096 -9.678 -0.007 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.971 -8.461 0.564 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.623 -8.763 2.730 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.173 -8.156 3.323 1.00 0.00 H new ATOM 535 N CYS A 39 -7.493 -5.799 0.839 1.00 0.00 N ATOM 536 CA CYS A 39 -6.201 -5.496 1.425 1.00 0.00 C ATOM 537 C CYS A 39 -5.444 -6.776 1.762 1.00 0.00 C ATOM 538 O CYS A 39 -5.705 -7.413 2.783 1.00 0.00 O ATOM 539 CB CYS A 39 -6.381 -4.660 2.687 1.00 0.00 C ATOM 540 SG CYS A 39 -7.067 -3.012 2.399 1.00 0.00 S ATOM 0 H CYS A 39 -8.244 -5.909 1.520 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.621 -4.930 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.035 -5.197 3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.415 -4.557 3.181 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.125 -2.124 2.513 1.00 0.00 H new ATOM 546 N VAL A 40 -4.524 -7.154 0.894 1.00 0.00 N ATOM 547 CA VAL A 40 -3.683 -8.310 1.127 1.00 0.00 C ATOM 548 C VAL A 40 -2.425 -7.879 1.876 1.00 0.00 C ATOM 549 O VAL A 40 -2.082 -6.696 1.887 1.00 0.00 O ATOM 550 CB VAL A 40 -3.325 -8.984 -0.216 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.263 -8.203 -0.974 1.00 0.00 C ATOM 552 CG2 VAL A 40 -2.896 -10.430 -0.015 1.00 0.00 C ATOM 0 H VAL A 40 -4.340 -6.671 0.014 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.220 -9.037 1.736 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.230 -8.984 -0.824 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.039 -8.710 -1.913 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.630 -7.198 -1.183 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.357 -8.140 -0.371 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.651 -10.874 -0.980 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.020 -10.463 0.632 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.709 -10.990 0.447 1.00 0.00 H new ATOM 562 N THR A 41 -1.746 -8.821 2.507 1.00 0.00 N ATOM 563 CA THR A 41 -0.577 -8.494 3.304 1.00 0.00 C ATOM 564 C THR A 41 0.681 -8.483 2.452 1.00 0.00 C ATOM 565 O THR A 41 0.945 -9.415 1.689 1.00 0.00 O ATOM 566 CB THR A 41 -0.401 -9.477 4.477 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.443 -10.831 4.000 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.485 -9.268 5.523 1.00 0.00 C ATOM 0 H THR A 41 -1.982 -9.813 2.483 1.00 0.00 H new ATOM 0 HA THR A 41 -0.737 -7.495 3.710 1.00 0.00 H new ATOM 0 HB THR A 41 0.569 -9.288 4.937 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.328 -11.447 4.754 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.341 -9.973 6.342 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.429 -8.249 5.907 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.463 -9.432 5.071 1.00 0.00 H new ATOM 576 N GLY A 42 1.439 -7.409 2.574 1.00 0.00 N ATOM 577 CA GLY A 42 2.658 -7.259 1.813 1.00 0.00 C ATOM 578 C GLY A 42 3.187 -5.848 1.881 1.00 0.00 C ATOM 579 O GLY A 42 3.219 -5.246 2.951 1.00 0.00 O ATOM 0 H GLY A 42 1.228 -6.628 3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.412 -7.949 2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.474 -7.529 0.773 1.00 0.00 H new ATOM 583 N GLU A 43 3.593 -5.308 0.745 1.00 0.00 N ATOM 584 CA GLU A 43 4.117 -3.952 0.692 1.00 0.00 C ATOM 585 C GLU A 43 3.530 -3.213 -0.500 1.00 0.00 C ATOM 586 O GLU A 43 3.836 -3.526 -1.652 1.00 0.00 O ATOM 587 CB GLU A 43 5.649 -3.972 0.622 1.00 0.00 C ATOM 588 CG GLU A 43 6.297 -4.596 1.849 1.00 0.00 C ATOM 589 CD GLU A 43 7.793 -4.760 1.707 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.228 -5.663 0.961 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.545 -4.002 2.356 1.00 0.00 O ATOM 0 H GLU A 43 3.570 -5.788 -0.155 1.00 0.00 H new ATOM 0 HA GLU A 43 3.827 -3.426 1.601 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.959 -4.525 -0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.014 -2.952 0.505 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.086 -3.975 2.720 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.846 -5.571 2.035 1.00 0.00 H new ATOM 598 N GLY A 44 2.654 -2.260 -0.214 1.00 0.00 N ATOM 599 CA GLY A 44 2.009 -1.500 -1.260 1.00 0.00 C ATOM 600 C GLY A 44 2.703 -0.178 -1.523 1.00 0.00 C ATOM 601 O GLY A 44 3.913 -0.051 -1.332 1.00 0.00 O ATOM 0 H GLY A 44 2.378 -2.000 0.733 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.994 -2.089 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.971 -1.314 -0.984 1.00 0.00 H new ATOM 605 N THR A 45 1.924 0.813 -1.926 1.00 0.00 N ATOM 606 CA THR A 45 2.440 2.140 -2.225 1.00 0.00 C ATOM 607 C THR A 45 1.434 3.207 -1.802 1.00 0.00 C ATOM 608 O THR A 45 0.225 2.984 -1.873 1.00 0.00 O ATOM 609 CB THR A 45 2.738 2.293 -3.732 1.00 0.00 C ATOM 610 OG1 THR A 45 2.455 1.070 -4.424 1.00 0.00 O ATOM 611 CG2 THR A 45 4.188 2.688 -3.964 1.00 0.00 C ATOM 0 H THR A 45 0.916 0.721 -2.055 1.00 0.00 H new ATOM 0 HA THR A 45 3.368 2.269 -1.667 1.00 0.00 H new ATOM 0 HB THR A 45 2.096 3.083 -4.121 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.647 1.182 -5.378 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.371 2.789 -5.034 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.390 3.638 -3.470 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.844 1.920 -3.555 1.00 0.00 H new ATOM 619 N PRO A 46 1.917 4.364 -1.321 1.00 0.00 N ATOM 620 CA PRO A 46 1.054 5.499 -0.968 1.00 0.00 C ATOM 621 C PRO A 46 0.255 5.993 -2.169 1.00 0.00 C ATOM 622 O PRO A 46 0.679 5.825 -3.315 1.00 0.00 O ATOM 623 CB PRO A 46 2.045 6.575 -0.511 1.00 0.00 C ATOM 624 CG PRO A 46 3.277 5.830 -0.135 1.00 0.00 C ATOM 625 CD PRO A 46 3.337 4.654 -1.065 1.00 0.00 C ATOM 0 HA PRO A 46 0.316 5.236 -0.210 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.245 7.291 -1.308 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.652 7.140 0.334 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.162 6.458 -0.239 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.237 5.506 0.905 1.00 0.00 H new ATOM 0 HD2 PRO A 46 3.873 4.893 -1.984 1.00 0.00 H new ATOM 0 HD3 PRO A 46 3.847 3.805 -0.610 1.00 0.00 H new ATOM 633 N LYS A 47 -0.886 6.623 -1.914 1.00 0.00 N ATOM 634 CA LYS A 47 -1.739 7.093 -2.983 1.00 0.00 C ATOM 635 C LYS A 47 -1.332 8.485 -3.421 1.00 0.00 C ATOM 636 O LYS A 47 -1.095 9.368 -2.594 1.00 0.00 O ATOM 637 CB LYS A 47 -3.195 7.110 -2.536 1.00 0.00 C ATOM 638 CG LYS A 47 -3.987 5.896 -2.986 1.00 0.00 C ATOM 639 CD LYS A 47 -5.223 6.271 -3.801 1.00 0.00 C ATOM 640 CE LYS A 47 -6.143 7.235 -3.067 1.00 0.00 C ATOM 641 NZ LYS A 47 -7.072 7.943 -3.990 1.00 0.00 N ATOM 0 H LYS A 47 -1.236 6.817 -0.976 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.629 6.409 -3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.231 7.173 -1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.674 8.009 -2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.345 5.249 -3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.293 5.322 -2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.909 6.722 -4.742 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.777 5.366 -4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.721 6.687 -2.323 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.542 7.967 -2.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.690 8.576 -3.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.523 8.502 -4.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.653 7.247 -4.499 1.00 0.00 H new