USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 11 GLN : amide:sc= -0.113 X(o=-0.19,f=-0.18) USER MOD Set 1.2: A 15 ASN : amide:sc= -0.078 X(o=-0.19,f=0.23) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.334 X(o=0.33,f=0) USER MOD Single : A 21 THR OG1 : rot 95:sc= 0.511 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -11.945 0.353 -0.818 1.00 0.00 N ATOM 81 CA ASN A 6 -10.805 1.024 -1.520 1.00 0.00 C ATOM 82 C ASN A 6 -9.580 1.115 -0.602 1.00 0.00 C ATOM 83 O ASN A 6 -8.465 0.942 -1.045 1.00 0.00 O ATOM 84 CB ASN A 6 -11.309 2.426 -1.877 1.00 0.00 C ATOM 85 CG ASN A 6 -10.237 3.166 -2.684 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.349 3.775 -2.120 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.282 3.140 -3.987 1.00 0.00 N ATOM 0 HA ASN A 6 -10.496 0.466 -2.404 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.230 2.356 -2.455 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.544 2.982 -0.969 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.573 3.630 -4.532 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.027 2.629 -4.461 1.00 0.00 H new ATOM 94 N SER A 7 -9.774 1.385 0.671 1.00 0.00 N ATOM 95 CA SER A 7 -8.606 1.484 1.607 1.00 0.00 C ATOM 96 C SER A 7 -7.707 0.250 1.465 1.00 0.00 C ATOM 97 O SER A 7 -6.508 0.366 1.302 1.00 0.00 O ATOM 98 CB SER A 7 -9.209 1.552 3.012 1.00 0.00 C ATOM 99 OG SER A 7 -8.186 1.876 3.948 1.00 0.00 O ATOM 0 H SER A 7 -10.687 1.540 1.099 1.00 0.00 H new ATOM 0 HA SER A 7 -7.987 2.356 1.394 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.999 2.302 3.045 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.665 0.597 3.271 1.00 0.00 H new ATOM 0 HG SER A 7 -8.569 1.922 4.849 1.00 0.00 H new ATOM 105 N TYR A 8 -8.281 -0.929 1.513 1.00 0.00 N ATOM 106 CA TYR A 8 -7.465 -2.173 1.370 1.00 0.00 C ATOM 107 C TYR A 8 -6.991 -2.327 -0.083 1.00 0.00 C ATOM 108 O TYR A 8 -5.835 -2.606 -0.336 1.00 0.00 O ATOM 109 CB TYR A 8 -8.406 -3.322 1.761 1.00 0.00 C ATOM 110 CG TYR A 8 -7.818 -4.638 1.307 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.634 -5.113 1.882 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.454 -5.378 0.302 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.087 -6.328 1.456 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.905 -6.591 -0.126 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.722 -7.066 0.452 1.00 0.00 C ATOM 116 OH TYR A 8 -6.178 -8.260 0.027 1.00 0.00 O ATOM 0 H TYR A 8 -9.281 -1.082 1.645 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.572 -2.156 1.995 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.554 -3.332 2.841 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.385 -3.174 1.306 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.142 -4.541 2.655 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.368 -5.012 -0.142 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.175 -6.696 1.902 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.394 -7.161 -0.902 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.743 -8.646 -0.674 1.00 0.00 H new ATOM 126 N LEU A 9 -7.875 -2.146 -1.034 1.00 0.00 N ATOM 127 CA LEU A 9 -7.478 -2.279 -2.474 1.00 0.00 C ATOM 128 C LEU A 9 -6.340 -1.304 -2.802 1.00 0.00 C ATOM 129 O LEU A 9 -5.394 -1.648 -3.487 1.00 0.00 O ATOM 130 CB LEU A 9 -8.740 -1.930 -3.274 1.00 0.00 C ATOM 131 CG LEU A 9 -9.421 -3.213 -3.772 1.00 0.00 C ATOM 132 CD1 LEU A 9 -8.446 -4.018 -4.636 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.862 -4.061 -2.577 1.00 0.00 C ATOM 0 H LEU A 9 -8.855 -1.912 -0.877 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.115 -3.279 -2.711 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.430 -1.362 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.479 -1.295 -4.121 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.293 -2.944 -4.368 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.935 -4.927 -4.986 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.139 -3.418 -5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.569 -4.283 -4.045 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.345 -4.970 -2.935 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.991 -4.324 -1.977 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.565 -3.493 -1.967 1.00 0.00 H new ATOM 145 N TRP A 10 -6.422 -0.095 -2.305 1.00 0.00 N ATOM 146 CA TRP A 10 -5.346 0.908 -2.567 1.00 0.00 C ATOM 147 C TRP A 10 -4.112 0.578 -1.716 1.00 0.00 C ATOM 148 O TRP A 10 -2.989 0.771 -2.142 1.00 0.00 O ATOM 149 CB TRP A 10 -5.960 2.252 -2.157 1.00 0.00 C ATOM 150 CG TRP A 10 -5.053 3.390 -2.525 1.00 0.00 C ATOM 151 CD1 TRP A 10 -5.001 4.568 -1.864 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.084 3.491 -3.615 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.068 5.385 -2.474 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.474 4.767 -3.555 1.00 0.00 C ATOM 155 CE3 TRP A 10 -3.675 2.613 -4.639 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -2.500 5.159 -4.474 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -2.694 3.006 -5.564 1.00 0.00 C ATOM 158 CH2 TRP A 10 -2.108 4.276 -5.481 1.00 0.00 C ATOM 0 H TRP A 10 -7.192 0.241 -1.726 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.016 0.918 -3.606 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.926 2.379 -2.646 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.143 2.260 -1.082 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.593 4.829 -0.999 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.846 6.330 -2.163 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.119 1.631 -4.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.052 6.140 -4.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.389 2.325 -6.345 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.354 4.571 -6.195 1.00 0.00 H new ATOM 169 N GLN A 11 -4.316 0.072 -0.520 1.00 0.00 N ATOM 170 CA GLN A 11 -3.161 -0.283 0.360 1.00 0.00 C ATOM 171 C GLN A 11 -2.342 -1.415 -0.268 1.00 0.00 C ATOM 172 O GLN A 11 -1.131 -1.402 -0.218 1.00 0.00 O ATOM 173 CB GLN A 11 -3.773 -0.736 1.689 1.00 0.00 C ATOM 174 CG GLN A 11 -3.689 0.407 2.705 1.00 0.00 C ATOM 175 CD GLN A 11 -2.252 0.528 3.220 1.00 0.00 C ATOM 176 OE1 GLN A 11 -1.807 -0.284 4.006 1.00 0.00 O ATOM 177 NE2 GLN A 11 -1.501 1.510 2.805 1.00 0.00 N ATOM 0 H GLN A 11 -5.236 -0.109 -0.118 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.486 0.561 0.499 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.812 -1.030 1.542 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.244 -1.611 2.066 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.001 1.343 2.242 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.370 0.220 3.536 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.873 2.193 2.145 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.542 1.595 3.140 1.00 0.00 H new ATOM 186 N ARG A 12 -2.990 -2.385 -0.872 1.00 0.00 N ATOM 187 CA ARG A 12 -2.235 -3.510 -1.518 1.00 0.00 C ATOM 188 C ARG A 12 -1.189 -2.956 -2.504 1.00 0.00 C ATOM 189 O ARG A 12 -0.181 -3.585 -2.770 1.00 0.00 O ATOM 190 CB ARG A 12 -3.293 -4.328 -2.270 1.00 0.00 C ATOM 191 CG ARG A 12 -3.412 -5.721 -1.643 1.00 0.00 C ATOM 192 CD ARG A 12 -2.320 -6.637 -2.208 1.00 0.00 C ATOM 193 NE ARG A 12 -3.023 -7.546 -3.161 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.417 -7.957 -4.244 1.00 0.00 C ATOM 195 NH1 ARG A 12 -1.437 -8.819 -4.159 1.00 0.00 N ATOM 196 NH2 ARG A 12 -2.797 -7.511 -5.413 1.00 0.00 N ATOM 0 H ARG A 12 -4.005 -2.447 -0.946 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.698 -4.113 -0.786 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.256 -3.818 -2.232 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.020 -4.414 -3.322 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.317 -5.652 -0.559 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.396 -6.141 -1.851 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.545 -6.060 -2.713 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.831 -7.201 -1.414 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.978 -7.847 -2.967 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.145 -9.171 -3.247 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.965 -9.139 -5.004 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.565 -6.843 -5.479 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.325 -7.831 -6.259 1.00 0.00 H new ATOM 210 N TRP A 13 -1.429 -1.784 -3.042 1.00 0.00 N ATOM 211 CA TRP A 13 -0.463 -1.176 -4.007 1.00 0.00 C ATOM 212 C TRP A 13 0.620 -0.377 -3.265 1.00 0.00 C ATOM 213 O TRP A 13 1.787 -0.441 -3.598 1.00 0.00 O ATOM 214 CB TRP A 13 -1.316 -0.224 -4.857 1.00 0.00 C ATOM 215 CG TRP A 13 -0.968 -0.344 -6.310 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.770 0.065 -7.317 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.233 -0.885 -6.940 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.146 -0.193 -8.524 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.090 -0.778 -8.345 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.419 -1.454 -6.440 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.085 -1.220 -9.218 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.421 -1.898 -7.316 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.254 -1.782 -8.702 1.00 0.00 C ATOM 0 H TRP A 13 -2.258 -1.221 -2.852 1.00 0.00 H new ATOM 0 HA TRP A 13 0.050 -1.933 -4.600 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.373 -0.450 -4.713 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.161 0.803 -4.526 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.742 0.520 -7.199 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.550 0.023 -9.435 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.559 -1.550 -5.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.951 -1.128 -10.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.327 -2.332 -6.919 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.029 -2.127 -9.371 1.00 0.00 H new ATOM 234 N GLU A 14 0.234 0.393 -2.282 1.00 0.00 N ATOM 235 CA GLU A 14 1.230 1.226 -1.536 1.00 0.00 C ATOM 236 C GLU A 14 1.925 0.418 -0.434 1.00 0.00 C ATOM 237 O GLU A 14 3.111 0.571 -0.213 1.00 0.00 O ATOM 238 CB GLU A 14 0.410 2.372 -0.943 1.00 0.00 C ATOM 239 CG GLU A 14 -0.358 3.079 -2.066 1.00 0.00 C ATOM 240 CD GLU A 14 -0.923 4.406 -1.553 1.00 0.00 C ATOM 241 OE1 GLU A 14 -1.813 4.366 -0.717 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.458 5.439 -2.004 1.00 0.00 O ATOM 0 H GLU A 14 -0.730 0.483 -1.961 1.00 0.00 H new ATOM 0 HA GLU A 14 2.029 1.582 -2.186 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.286 1.989 -0.197 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.066 3.079 -0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.303 3.258 -2.914 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.168 2.442 -2.422 1.00 0.00 H new ATOM 249 N ASN A 15 1.209 -0.441 0.254 1.00 0.00 N ATOM 250 CA ASN A 15 1.848 -1.261 1.335 1.00 0.00 C ATOM 251 C ASN A 15 3.121 -1.927 0.797 1.00 0.00 C ATOM 252 O ASN A 15 4.151 -1.925 1.444 1.00 0.00 O ATOM 253 CB ASN A 15 0.806 -2.316 1.722 1.00 0.00 C ATOM 254 CG ASN A 15 1.111 -2.848 3.125 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.403 -2.550 4.064 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.141 -3.628 3.308 1.00 0.00 N ATOM 0 H ASN A 15 0.213 -0.610 0.115 1.00 0.00 H new ATOM 0 HA ASN A 15 2.138 -0.657 2.195 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.193 -1.881 1.696 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.817 -3.134 1.002 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.350 -3.986 4.240 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.737 -3.879 2.519 1.00 0.00 H new ATOM 263 N TRP A 16 3.060 -2.472 -0.398 1.00 0.00 N ATOM 264 CA TRP A 16 4.271 -3.111 -0.997 1.00 0.00 C ATOM 265 C TRP A 16 5.255 -2.016 -1.427 1.00 0.00 C ATOM 266 O TRP A 16 6.441 -2.109 -1.187 1.00 0.00 O ATOM 267 CB TRP A 16 3.759 -3.898 -2.215 1.00 0.00 C ATOM 268 CG TRP A 16 4.893 -4.171 -3.158 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.728 -5.233 -3.086 1.00 0.00 C ATOM 270 CD2 TRP A 16 5.333 -3.381 -4.302 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.651 -5.146 -4.113 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.449 -4.024 -4.889 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.877 -2.183 -4.881 1.00 0.00 C ATOM 274 CZ2 TRP A 16 7.089 -3.497 -6.010 1.00 0.00 C ATOM 275 CZ3 TRP A 16 5.521 -1.650 -6.010 1.00 0.00 C ATOM 276 CH2 TRP A 16 6.624 -2.306 -6.573 1.00 0.00 C ATOM 0 H TRP A 16 2.223 -2.500 -0.981 1.00 0.00 H new ATOM 0 HA TRP A 16 4.792 -3.766 -0.299 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.310 -4.837 -1.890 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.979 -3.331 -2.724 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.682 -6.020 -2.348 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.391 -5.829 -4.276 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.027 -1.670 -4.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.939 -4.006 -6.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.164 -0.729 -6.447 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.114 -1.891 -7.441 1.00 0.00 H new ATOM 287 N PHE A 17 4.763 -0.974 -2.053 1.00 0.00 N ATOM 288 CA PHE A 17 5.657 0.139 -2.494 1.00 0.00 C ATOM 289 C PHE A 17 6.448 0.680 -1.299 1.00 0.00 C ATOM 290 O PHE A 17 7.638 0.901 -1.385 1.00 0.00 O ATOM 291 CB PHE A 17 4.713 1.214 -3.045 1.00 0.00 C ATOM 292 CG PHE A 17 5.417 2.007 -4.120 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.435 2.905 -3.778 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.049 1.842 -5.462 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.084 3.640 -4.777 1.00 0.00 C ATOM 296 CE2 PHE A 17 5.700 2.577 -6.460 1.00 0.00 C ATOM 297 CZ PHE A 17 6.718 3.475 -6.117 1.00 0.00 C ATOM 0 H PHE A 17 3.776 -0.848 -2.278 1.00 0.00 H new ATOM 0 HA PHE A 17 6.384 -0.183 -3.240 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.815 0.749 -3.452 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.393 1.877 -2.241 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.720 3.031 -2.744 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.264 1.149 -5.726 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.868 4.335 -4.513 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.417 2.451 -7.495 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.221 4.041 -6.887 1.00 0.00 H new ATOM 307 N TRP A 18 5.794 0.888 -0.184 1.00 0.00 N ATOM 308 CA TRP A 18 6.507 1.413 1.021 1.00 0.00 C ATOM 309 C TRP A 18 7.419 0.334 1.620 1.00 0.00 C ATOM 310 O TRP A 18 8.586 0.569 1.861 1.00 0.00 O ATOM 311 CB TRP A 18 5.401 1.797 2.012 1.00 0.00 C ATOM 312 CG TRP A 18 4.637 2.977 1.491 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.287 3.060 1.427 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.148 4.235 0.959 1.00 0.00 C ATOM 315 NE1 TRP A 18 2.938 4.286 0.891 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.049 5.046 0.587 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.444 4.748 0.767 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.230 6.318 0.043 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.628 6.028 0.219 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.524 6.811 -0.142 1.00 0.00 C ATOM 0 H TRP A 18 4.797 0.717 -0.056 1.00 0.00 H new ATOM 0 HA TRP A 18 7.145 2.263 0.777 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.727 0.954 2.163 1.00 0.00 H new ATOM 0 HB3 TRP A 18 5.837 2.034 2.983 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.595 2.293 1.743 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.977 4.591 0.739 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.303 4.154 1.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.375 6.918 -0.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.627 6.411 0.075 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.673 7.794 -0.563 1.00 0.00 H new ATOM 331 N ASN A 19 6.900 -0.846 1.863 1.00 0.00 N ATOM 332 CA ASN A 19 7.746 -1.937 2.453 1.00 0.00 C ATOM 333 C ASN A 19 8.915 -2.319 1.526 1.00 0.00 C ATOM 334 O ASN A 19 9.895 -2.888 1.971 1.00 0.00 O ATOM 335 CB ASN A 19 6.798 -3.129 2.630 1.00 0.00 C ATOM 336 CG ASN A 19 7.267 -3.992 3.806 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.564 -4.130 4.788 1.00 0.00 O ATOM 338 ND2 ASN A 19 8.433 -4.580 3.754 1.00 0.00 N ATOM 0 H ASN A 19 5.930 -1.102 1.680 1.00 0.00 H new ATOM 0 HA ASN A 19 8.198 -1.618 3.392 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.783 -2.775 2.808 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.772 -3.724 1.717 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.751 -5.153 4.536 1.00 0.00 H new ATOM 0 HD22 ASN A 19 9.025 -4.466 2.931 1.00 0.00 H new ATOM 345 N VAL A 20 8.822 -2.034 0.249 1.00 0.00 N ATOM 346 CA VAL A 20 9.931 -2.406 -0.686 1.00 0.00 C ATOM 347 C VAL A 20 10.803 -1.186 -1.032 1.00 0.00 C ATOM 348 O VAL A 20 11.987 -1.320 -1.271 1.00 0.00 O ATOM 349 CB VAL A 20 9.228 -2.953 -1.936 1.00 0.00 C ATOM 350 CG1 VAL A 20 10.260 -3.291 -3.014 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.454 -4.226 -1.572 1.00 0.00 C ATOM 0 H VAL A 20 8.029 -1.562 -0.185 1.00 0.00 H new ATOM 0 HA VAL A 20 10.606 -3.138 -0.243 1.00 0.00 H new ATOM 0 HB VAL A 20 8.543 -2.195 -2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.751 -3.678 -3.897 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.815 -2.392 -3.281 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.950 -4.044 -2.634 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.955 -4.615 -2.460 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.146 -4.975 -1.188 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.710 -3.994 -0.810 1.00 0.00 H new ATOM 361 N THR A 21 10.235 -0.003 -1.073 1.00 0.00 N ATOM 362 CA THR A 21 11.050 1.209 -1.419 1.00 0.00 C ATOM 363 C THR A 21 11.682 1.831 -0.167 1.00 0.00 C ATOM 364 O THR A 21 12.775 2.361 -0.220 1.00 0.00 O ATOM 365 CB THR A 21 10.067 2.190 -2.073 1.00 0.00 C ATOM 366 OG1 THR A 21 9.543 1.616 -3.266 1.00 0.00 O ATOM 367 CG2 THR A 21 10.786 3.498 -2.413 1.00 0.00 C ATOM 0 H THR A 21 9.249 0.176 -0.883 1.00 0.00 H new ATOM 0 HA THR A 21 11.876 0.955 -2.083 1.00 0.00 H new ATOM 0 HB THR A 21 9.253 2.396 -1.378 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.692 1.172 -3.069 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.083 4.190 -2.877 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.184 3.942 -1.501 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.604 3.295 -3.104 1.00 0.00 H new ATOM 375 N LEU A 22 11.009 1.776 0.955 1.00 0.00 N ATOM 376 CA LEU A 22 11.584 2.376 2.205 1.00 0.00 C ATOM 377 C LEU A 22 12.760 1.535 2.724 1.00 0.00 C ATOM 378 O LEU A 22 13.661 2.051 3.358 1.00 0.00 O ATOM 379 CB LEU A 22 10.444 2.386 3.231 1.00 0.00 C ATOM 380 CG LEU A 22 9.327 3.335 2.774 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.129 3.204 3.716 1.00 0.00 C ATOM 382 CD2 LEU A 22 9.832 4.781 2.800 1.00 0.00 C ATOM 0 H LEU A 22 10.091 1.345 1.063 1.00 0.00 H new ATOM 0 HA LEU A 22 11.969 3.379 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.047 1.378 3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.823 2.700 4.203 1.00 0.00 H new ATOM 0 HG LEU A 22 9.028 3.073 1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.336 3.878 3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.763 2.177 3.699 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.433 3.463 4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.036 5.450 2.475 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.135 5.043 3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.686 4.880 2.130 1.00 0.00 H new