USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 180:sc= -0.0369 USER MOD Single : A 19 SER OG : rot 107:sc= 1.23 USER MOD Single : A 20 GLN : amide:sc= -0.447 X(o=-0.45,f=-0.072) USER MOD Single : A 22 SER OG : rot 85:sc= 1.22 USER MOD Single : A 23 SER OG : rot 43:sc= 1.25 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 5 9.906 3.012 1.042 1.00 0.00 N ATOM 84 CA LEU A 5 11.030 2.083 1.208 1.00 0.00 C ATOM 85 C LEU A 5 10.483 0.643 1.358 1.00 0.00 C ATOM 86 O LEU A 5 9.542 0.303 0.643 1.00 0.00 O ATOM 87 CB LEU A 5 11.955 2.575 2.350 1.00 0.00 C ATOM 88 CG LEU A 5 11.343 2.725 3.761 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.454 2.704 4.806 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.590 4.045 3.960 1.00 0.00 C ATOM 0 HA LEU A 5 11.670 2.058 0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.795 1.884 2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.362 3.543 2.057 1.00 0.00 H new ATOM 0 HG LEU A 5 10.644 1.896 3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.020 2.810 5.800 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.994 1.759 4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.143 3.528 4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.186 4.085 4.972 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.274 4.880 3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.774 4.110 3.241 1.00 0.00 H new ATOM 102 N GLY A 6 11.017 -0.212 2.238 1.00 0.00 N ATOM 103 CA GLY A 6 10.597 -1.623 2.359 1.00 0.00 C ATOM 104 C GLY A 6 10.345 -2.128 3.784 1.00 0.00 C ATOM 105 O GLY A 6 9.803 -3.220 3.950 1.00 0.00 O ATOM 0 H GLY A 6 11.755 0.051 2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.685 -1.761 1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.363 -2.250 1.902 1.00 0.00 H new ATOM 109 N GLY A 7 10.715 -1.349 4.806 1.00 0.00 N ATOM 110 CA GLY A 7 10.522 -1.674 6.222 1.00 0.00 C ATOM 111 C GLY A 7 9.101 -1.404 6.723 1.00 0.00 C ATOM 112 O GLY A 7 8.127 -1.596 5.999 1.00 0.00 O ATOM 0 H GLY A 7 11.171 -0.447 4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.761 -2.726 6.381 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.225 -1.094 6.819 1.00 0.00 H new ATOM 116 N CYS A 8 8.977 -0.871 7.940 1.00 0.00 N ATOM 117 CA CYS A 8 7.712 -0.430 8.546 1.00 0.00 C ATOM 118 C CYS A 8 6.849 0.539 7.717 1.00 0.00 C ATOM 119 O CYS A 8 5.657 0.678 8.004 1.00 0.00 O ATOM 120 CB CYS A 8 8.011 0.212 9.903 1.00 0.00 C ATOM 121 SG CYS A 8 8.243 -1.083 11.158 1.00 0.00 S ATOM 0 H CYS A 8 9.779 -0.728 8.554 1.00 0.00 H new ATOM 0 HA CYS A 8 7.112 -1.337 8.624 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.907 0.829 9.834 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.192 0.870 10.193 1.00 0.00 H new ATOM 0 HG CYS A 8 8.499 -0.532 12.308 1.00 0.00 H new ATOM 127 N TRP A 9 7.400 1.182 6.681 1.00 0.00 N ATOM 128 CA TRP A 9 6.599 1.836 5.646 1.00 0.00 C ATOM 129 C TRP A 9 5.546 0.907 5.009 1.00 0.00 C ATOM 130 O TRP A 9 4.393 1.279 4.813 1.00 0.00 O ATOM 131 CB TRP A 9 7.528 2.456 4.589 1.00 0.00 C ATOM 132 CG TRP A 9 6.978 2.487 3.195 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.233 1.534 2.277 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.808 3.208 2.685 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.452 1.733 1.155 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.495 2.694 1.389 1.00 0.00 C ATOM 137 CE3 TRP A 9 4.928 4.168 3.225 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.379 3.130 0.657 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.782 4.585 2.513 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.512 4.066 1.234 1.00 0.00 C ATOM 0 H TRP A 9 8.407 1.262 6.539 1.00 0.00 H new ATOM 0 HA TRP A 9 6.025 2.628 6.127 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.766 3.476 4.891 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.465 1.899 4.580 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.945 0.731 2.401 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.569 1.235 0.273 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.133 4.591 4.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.192 2.749 -0.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.109 5.306 2.953 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.634 4.390 0.696 1.00 0.00 H new ATOM 151 N LEU A 10 5.921 -0.338 4.716 1.00 0.00 N ATOM 152 CA LEU A 10 5.113 -1.300 3.980 1.00 0.00 C ATOM 153 C LEU A 10 3.870 -1.780 4.753 1.00 0.00 C ATOM 154 O LEU A 10 2.903 -2.240 4.146 1.00 0.00 O ATOM 155 CB LEU A 10 6.096 -2.395 3.547 1.00 0.00 C ATOM 156 CG LEU A 10 5.499 -3.431 2.590 1.00 0.00 C ATOM 157 CD1 LEU A 10 6.511 -3.819 1.511 1.00 0.00 C ATOM 158 CD2 LEU A 10 5.091 -4.708 3.323 1.00 0.00 C ATOM 0 H LEU A 10 6.827 -0.714 4.996 1.00 0.00 H new ATOM 0 HA LEU A 10 4.642 -0.858 3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.956 -1.927 3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.466 -2.908 4.435 1.00 0.00 H new ATOM 0 HG LEU A 10 4.620 -2.968 2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.066 -4.556 0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.792 -2.934 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.398 -4.244 1.980 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.672 -5.418 2.610 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.966 -5.148 3.802 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.344 -4.470 4.080 1.00 0.00 H new ATOM 170 N ALA A 11 3.824 -1.558 6.069 1.00 0.00 N ATOM 171 CA ALA A 11 2.611 -1.690 6.876 1.00 0.00 C ATOM 172 C ALA A 11 1.480 -0.732 6.430 1.00 0.00 C ATOM 173 O ALA A 11 0.301 -1.029 6.649 1.00 0.00 O ATOM 174 CB ALA A 11 2.999 -1.443 8.337 1.00 0.00 C ATOM 0 H ALA A 11 4.641 -1.277 6.611 1.00 0.00 H new ATOM 0 HA ALA A 11 2.206 -2.693 6.745 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.115 -1.534 8.969 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.743 -2.178 8.645 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.416 -0.441 8.438 1.00 0.00 H new ATOM 180 N ILE A 12 1.810 0.389 5.770 1.00 0.00 N ATOM 181 CA ILE A 12 0.817 1.317 5.191 1.00 0.00 C ATOM 182 C ILE A 12 0.261 0.761 3.869 1.00 0.00 C ATOM 183 O ILE A 12 -0.941 0.856 3.606 1.00 0.00 O ATOM 184 CB ILE A 12 1.403 2.750 5.056 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.643 3.400 6.444 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.448 3.669 4.272 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.049 3.177 7.011 1.00 0.00 C ATOM 0 H ILE A 12 2.776 0.681 5.621 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.029 1.400 5.873 1.00 0.00 H new ATOM 0 HB ILE A 12 2.349 2.645 4.525 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.461 4.472 6.366 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.913 3.003 7.149 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.884 4.665 4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.290 3.262 3.273 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.507 3.731 4.794 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.131 3.664 7.983 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.230 2.108 7.125 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.787 3.600 6.330 1.00 0.00 H new ATOM 199 N VAL A 13 1.104 0.097 3.072 1.00 0.00 N ATOM 200 CA VAL A 13 0.691 -0.624 1.854 1.00 0.00 C ATOM 201 C VAL A 13 -0.179 -1.836 2.186 1.00 0.00 C ATOM 202 O VAL A 13 -1.206 -2.050 1.546 1.00 0.00 O ATOM 203 CB VAL A 13 1.909 -1.034 0.999 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.474 -1.602 -0.358 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.859 0.144 0.748 1.00 0.00 C ATOM 0 H VAL A 13 2.106 0.042 3.253 1.00 0.00 H new ATOM 0 HA VAL A 13 0.087 0.064 1.263 1.00 0.00 H new ATOM 0 HB VAL A 13 2.433 -1.800 1.570 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.356 -1.881 -0.935 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.850 -2.482 -0.201 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.907 -0.848 -0.903 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.701 -0.191 0.143 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.326 0.936 0.222 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.226 0.525 1.701 1.00 0.00 H new ATOM 215 N CYS A 14 0.163 -2.587 3.237 1.00 0.00 N ATOM 216 CA CYS A 14 -0.611 -3.732 3.725 1.00 0.00 C ATOM 217 C CYS A 14 -2.087 -3.411 3.968 1.00 0.00 C ATOM 218 O CYS A 14 -2.979 -4.055 3.421 1.00 0.00 O ATOM 219 CB CYS A 14 0.024 -4.247 5.017 1.00 0.00 C ATOM 220 SG CYS A 14 1.555 -5.125 4.627 1.00 0.00 S ATOM 0 H CYS A 14 1.005 -2.412 3.785 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.586 -4.493 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.231 -3.415 5.690 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.667 -4.912 5.535 1.00 0.00 H new ATOM 0 HG CYS A 14 2.097 -5.561 5.725 1.00 0.00 H new ATOM 226 N VAL A 15 -2.359 -2.380 4.760 1.00 0.00 N ATOM 227 CA VAL A 15 -3.729 -2.006 5.132 1.00 0.00 C ATOM 228 C VAL A 15 -4.547 -1.407 4.001 1.00 0.00 C ATOM 229 O VAL A 15 -5.773 -1.521 4.009 1.00 0.00 O ATOM 230 CB VAL A 15 -3.684 -1.122 6.366 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.000 0.223 6.135 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.093 -0.857 6.901 1.00 0.00 C ATOM 0 H VAL A 15 -1.642 -1.778 5.164 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.268 -2.923 5.368 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.091 -1.679 7.091 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.007 0.798 7.061 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.970 0.058 5.818 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.534 0.775 5.361 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.033 -0.222 7.785 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.685 -0.357 6.134 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.566 -1.803 7.166 1.00 0.00 H new ATOM 242 N LEU A 16 -3.908 -0.848 2.978 1.00 0.00 N ATOM 243 CA LEU A 16 -4.578 -0.641 1.701 1.00 0.00 C ATOM 244 C LEU A 16 -4.885 -2.003 1.051 1.00 0.00 C ATOM 245 O LEU A 16 -6.029 -2.281 0.693 1.00 0.00 O ATOM 246 CB LEU A 16 -3.701 0.290 0.840 1.00 0.00 C ATOM 247 CG LEU A 16 -3.937 0.260 -0.679 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.339 0.743 -1.044 1.00 0.00 C ATOM 249 CD2 LEU A 16 -2.924 1.177 -1.364 1.00 0.00 C ATOM 0 H LEU A 16 -2.938 -0.534 3.008 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.543 -0.149 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.850 1.313 1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.657 0.040 1.026 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.825 -0.772 -1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.466 0.707 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.080 0.100 -0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.473 1.768 -0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.087 1.159 -2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.047 2.195 -0.995 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.914 0.832 -1.144 1.00 0.00 H new ATOM 261 N LEU A 17 -3.889 -2.885 0.945 1.00 0.00 N ATOM 262 CA LEU A 17 -3.970 -4.060 0.068 1.00 0.00 C ATOM 263 C LEU A 17 -4.983 -5.111 0.536 1.00 0.00 C ATOM 264 O LEU A 17 -5.667 -5.698 -0.308 1.00 0.00 O ATOM 265 CB LEU A 17 -2.565 -4.596 -0.281 1.00 0.00 C ATOM 266 CG LEU A 17 -1.972 -5.710 0.595 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.444 -7.118 0.214 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.445 -5.709 0.469 1.00 0.00 C ATOM 0 H LEU A 17 -3.011 -2.809 1.458 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.397 -3.734 -0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.594 -4.960 -1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.873 -3.754 -0.261 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.312 -5.494 1.608 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.982 -7.849 0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.528 -7.176 0.309 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.158 -7.331 -0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.028 -6.500 1.092 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.166 -5.880 -0.571 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.054 -4.746 0.796 1.00 0.00 H new ATOM 280 N PHE A 18 -5.132 -5.331 1.848 1.00 0.00 N ATOM 281 CA PHE A 18 -6.079 -6.335 2.346 1.00 0.00 C ATOM 282 C PHE A 18 -7.488 -5.745 2.465 1.00 0.00 C ATOM 283 O PHE A 18 -8.473 -6.452 2.265 1.00 0.00 O ATOM 284 CB PHE A 18 -5.598 -6.965 3.657 1.00 0.00 C ATOM 285 CG PHE A 18 -5.546 -6.099 4.900 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.745 -5.768 5.555 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.314 -5.746 5.475 1.00 0.00 C ATOM 288 CE1 PHE A 18 -6.712 -5.089 6.787 1.00 0.00 C ATOM 289 CE2 PHE A 18 -4.278 -5.102 6.726 1.00 0.00 C ATOM 290 CZ PHE A 18 -5.476 -4.769 7.378 1.00 0.00 C ATOM 0 H PHE A 18 -4.617 -4.835 2.575 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.128 -7.143 1.616 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.245 -7.816 3.873 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.597 -7.361 3.487 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.693 -6.035 5.112 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.393 -5.969 4.957 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.634 -4.814 7.278 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.329 -4.864 7.184 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.449 -4.267 8.334 1.00 0.00 H new ATOM 300 N SER A 19 -7.618 -4.445 2.736 1.00 0.00 N ATOM 301 CA SER A 19 -8.912 -3.750 2.819 1.00 0.00 C ATOM 302 C SER A 19 -9.704 -3.818 1.510 1.00 0.00 C ATOM 303 O SER A 19 -10.921 -4.009 1.524 1.00 0.00 O ATOM 304 CB SER A 19 -8.668 -2.291 3.195 1.00 0.00 C ATOM 305 OG SER A 19 -8.235 -2.249 4.538 1.00 0.00 O ATOM 0 H SER A 19 -6.819 -3.834 2.907 1.00 0.00 H new ATOM 0 HA SER A 19 -9.510 -4.252 3.580 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.917 -1.850 2.539 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.581 -1.709 3.071 1.00 0.00 H new ATOM 0 HG SER A 19 -7.276 -2.048 4.566 1.00 0.00 H new ATOM 311 N GLN A 20 -8.997 -3.754 0.379 1.00 0.00 N ATOM 312 CA GLN A 20 -9.562 -3.849 -0.976 1.00 0.00 C ATOM 313 C GLN A 20 -10.123 -5.255 -1.241 1.00 0.00 C ATOM 314 O GLN A 20 -11.281 -5.404 -1.634 1.00 0.00 O ATOM 315 CB GLN A 20 -8.487 -3.458 -2.007 1.00 0.00 C ATOM 316 CG GLN A 20 -7.881 -2.056 -1.763 1.00 0.00 C ATOM 317 CD GLN A 20 -8.466 -0.893 -2.552 1.00 0.00 C ATOM 318 OE1 GLN A 20 -8.679 -0.941 -3.759 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.681 0.211 -1.870 1.00 0.00 N ATOM 0 H GLN A 20 -7.984 -3.631 0.377 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.397 -3.154 -1.068 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.688 -4.199 -1.986 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.924 -3.488 -3.005 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.979 -1.827 -0.702 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.814 -2.108 -1.980 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.499 0.234 -0.867 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.030 1.044 -2.344 1.00 0.00 H new ATOM 328 N LEU A 21 -9.333 -6.283 -0.905 1.00 0.00 N ATOM 329 CA LEU A 21 -9.734 -7.698 -0.837 1.00 0.00 C ATOM 330 C LEU A 21 -10.943 -7.943 0.081 1.00 0.00 C ATOM 331 O LEU A 21 -11.756 -8.829 -0.187 1.00 0.00 O ATOM 332 CB LEU A 21 -8.489 -8.524 -0.426 1.00 0.00 C ATOM 333 CG LEU A 21 -8.718 -9.911 0.222 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.452 -10.755 0.056 1.00 0.00 C ATOM 335 CD2 LEU A 21 -9.009 -9.844 1.732 1.00 0.00 C ATOM 0 H LEU A 21 -8.352 -6.147 -0.662 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.082 -8.021 -1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.876 -8.668 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.904 -7.923 0.270 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.586 -10.340 -0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.605 -11.734 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.233 -10.877 -1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.615 -10.256 0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.159 -10.852 2.119 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.166 -9.380 2.245 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.908 -9.252 1.903 1.00 0.00 H new ATOM 347 N SER A 22 -11.052 -7.187 1.177 1.00 0.00 N ATOM 348 CA SER A 22 -12.005 -7.469 2.251 1.00 0.00 C ATOM 349 C SER A 22 -13.357 -6.774 2.078 1.00 0.00 C ATOM 350 O SER A 22 -14.351 -7.265 2.604 1.00 0.00 O ATOM 351 CB SER A 22 -11.406 -7.070 3.600 1.00 0.00 C ATOM 352 OG SER A 22 -10.160 -7.684 3.839 1.00 0.00 O ATOM 0 H SER A 22 -10.479 -6.360 1.344 1.00 0.00 H new ATOM 0 HA SER A 22 -12.193 -8.542 2.209 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.287 -5.987 3.635 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.100 -7.340 4.396 1.00 0.00 H new ATOM 0 HG SER A 22 -9.448 -7.151 3.426 1.00 0.00 H new ATOM 358 N SER A 23 -13.421 -5.667 1.328 1.00 0.00 N ATOM 359 CA SER A 23 -14.618 -4.811 1.183 1.00 0.00 C ATOM 360 C SER A 23 -15.838 -5.510 0.543 1.00 0.00 C ATOM 361 O SER A 23 -16.944 -4.976 0.518 1.00 0.00 O ATOM 362 CB SER A 23 -14.222 -3.553 0.399 1.00 0.00 C ATOM 363 OG SER A 23 -15.206 -2.543 0.488 1.00 0.00 O ATOM 0 H SER A 23 -12.624 -5.328 0.789 1.00 0.00 H new ATOM 0 HA SER A 23 -14.955 -4.554 2.187 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.275 -3.171 0.780 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.063 -3.813 -0.647 1.00 0.00 H new ATOM 0 HG SER A 23 -15.533 -2.485 1.410 1.00 0.00 H new ATOM 369 N VAL A 24 -15.665 -6.735 0.040 1.00 0.00 N ATOM 370 CA VAL A 24 -16.713 -7.627 -0.449 1.00 0.00 C ATOM 371 C VAL A 24 -17.457 -8.383 0.649 1.00 0.00 C ATOM 372 O VAL A 24 -18.660 -8.614 0.526 1.00 0.00 O ATOM 373 CB VAL A 24 -16.061 -8.641 -1.392 1.00 0.00 C ATOM 374 CG1 VAL A 24 -15.463 -7.938 -2.614 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.978 -9.527 -0.755 1.00 0.00 C ATOM 0 H VAL A 24 -14.737 -7.152 -0.040 1.00 0.00 H new ATOM 0 HA VAL A 24 -17.458 -7.006 -0.946 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.877 -9.306 -1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -15.005 -8.677 -3.271 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -16.251 -7.412 -3.153 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.707 -7.223 -2.289 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.579 -10.210 -1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.174 -8.899 -0.371 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.412 -10.101 0.064 1.00 0.00 H new ATOM 385 N LYS A 25 -16.745 -8.752 1.716 1.00 0.00 N ATOM 386 CA LYS A 25 -17.244 -9.480 2.890 1.00 0.00 C ATOM 387 C LYS A 25 -17.356 -8.601 4.149 1.00 0.00 C ATOM 388 O LYS A 25 -17.667 -9.114 5.226 1.00 0.00 O ATOM 389 CB LYS A 25 -16.411 -10.760 3.125 1.00 0.00 C ATOM 390 CG LYS A 25 -14.908 -10.514 3.370 1.00 0.00 C ATOM 391 CD LYS A 25 -14.199 -11.797 3.836 1.00 0.00 C ATOM 392 CE LYS A 25 -12.690 -11.556 3.967 1.00 0.00 C ATOM 393 NZ LYS A 25 -12.010 -12.665 4.674 1.00 0.00 N1+ ATOM 0 H LYS A 25 -15.750 -8.540 1.790 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.268 -9.783 2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -16.823 -11.293 3.982 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -16.522 -11.414 2.260 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.443 -10.152 2.453 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.783 -9.734 4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.607 -12.118 4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -14.385 -12.602 3.125 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.254 -11.438 2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.517 -10.624 4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.992 -12.462 4.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.407 -12.762 5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.152 -13.551 4.148 1.00 0.00 H new ATOM 407 N ALA A 26 -17.058 -7.307 4.021 1.00 0.00 N ATOM 408 CA ALA A 26 -16.929 -6.340 5.126 1.00 0.00 C ATOM 409 C ALA A 26 -16.985 -4.885 4.613 1.00 0.00 C ATOM 410 O ALA A 26 -17.103 -4.672 3.405 1.00 0.00 O ATOM 411 CB ALA A 26 -15.592 -6.614 5.839 1.00 0.00 C ATOM 0 H ALA A 26 -16.892 -6.881 3.109 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.762 -6.461 5.818 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -15.469 -5.912 6.663 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -15.588 -7.633 6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -14.771 -6.492 5.132 1.00 0.00 H new ATOM 417 N ARG A 27 -16.833 -3.872 5.483 1.00 0.00 N ATOM 418 CA ARG A 27 -16.606 -2.478 5.025 1.00 0.00 C ATOM 419 C ARG A 27 -15.310 -2.361 4.212 1.00 0.00 C ATOM 420 O ARG A 27 -15.341 -1.893 3.072 1.00 0.00 O ATOM 421 CB ARG A 27 -16.595 -1.468 6.186 1.00 0.00 C ATOM 422 CG ARG A 27 -17.872 -1.459 7.035 1.00 0.00 C ATOM 423 CD ARG A 27 -17.865 -0.221 7.941 1.00 0.00 C ATOM 424 NE ARG A 27 -18.921 -0.290 8.960 1.00 0.00 N ATOM 425 CZ ARG A 27 -19.379 0.699 9.703 1.00 0.00 C ATOM 426 NH1 ARG A 27 -18.988 1.929 9.560 1.00 0.00 N ATOM 427 NH2 ARG A 27 -20.261 0.472 10.626 1.00 0.00 N ATOM 0 H ARG A 27 -16.862 -3.983 6.497 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.450 -2.229 4.381 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -15.746 -1.687 6.833 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.437 -0.469 5.780 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.751 -1.448 6.391 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -17.929 -2.365 7.638 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -16.894 -0.132 8.428 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.001 0.675 7.335 1.00 0.00 H new ATOM 0 HE ARG A 27 -19.347 -1.204 9.110 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -18.297 2.165 8.848 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -19.372 2.659 10.160 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -20.605 -0.476 10.781 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -20.611 1.241 11.197 1.00 0.00 H new ATOM 441 N GLY A 28 -14.193 -2.844 4.761 1.00 0.00 N ATOM 442 CA GLY A 28 -12.877 -2.934 4.124 1.00 0.00 C ATOM 443 C GLY A 28 -12.289 -1.568 3.766 1.00 0.00 C ATOM 444 O GLY A 28 -11.679 -0.906 4.603 1.00 0.00 O ATOM 0 H GLY A 28 -14.182 -3.203 5.716 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.191 -3.454 4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -12.958 -3.536 3.219 1.00 0.00 H new ATOM 448 N ILE A 29 -12.466 -1.174 2.505 1.00 0.00 N ATOM 449 CA ILE A 29 -12.043 0.106 1.930 1.00 0.00 C ATOM 450 C ILE A 29 -12.489 1.307 2.782 1.00 0.00 C ATOM 451 O ILE A 29 -13.595 1.324 3.334 1.00 0.00 O ATOM 452 CB ILE A 29 -12.580 0.193 0.478 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.756 -0.751 -0.425 1.00 0.00 C ATOM 454 CG2 ILE A 29 -12.564 1.618 -0.104 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.417 -1.081 -1.771 1.00 0.00 C ATOM 0 H ILE A 29 -12.932 -1.769 1.820 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.954 0.149 1.919 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.626 -0.111 0.509 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.784 -0.296 -0.614 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.573 -1.681 0.114 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.954 1.600 -1.122 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.185 2.269 0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.542 1.996 -0.114 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.770 -1.749 -2.340 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.376 -1.568 -1.596 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.574 -0.161 -2.334 1.00 0.00 H new