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 Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) 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 11 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 103:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.046 -0.404 -1.917 1.00 0.00 N ATOM 81 CA ASN A 6 -10.966 0.388 -2.583 1.00 0.00 C ATOM 82 C ASN A 6 -9.887 0.765 -1.565 1.00 0.00 C ATOM 83 O ASN A 6 -8.711 0.650 -1.839 1.00 0.00 O ATOM 84 CB ASN A 6 -11.656 1.643 -3.129 1.00 0.00 C ATOM 85 CG ASN A 6 -12.589 1.256 -4.281 1.00 0.00 C ATOM 86 OD1 ASN A 6 -13.794 1.323 -4.149 1.00 0.00 O ATOM 87 ND2 ASN A 6 -12.078 0.849 -5.411 1.00 0.00 N ATOM 0 HA ASN A 6 -10.475 -0.175 -3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.223 2.132 -2.337 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.910 2.358 -3.476 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.691 0.587 -6.183 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.066 0.793 -5.522 1.00 0.00 H new ATOM 94 N SER A 7 -10.274 1.200 -0.387 1.00 0.00 N ATOM 95 CA SER A 7 -9.258 1.562 0.652 1.00 0.00 C ATOM 96 C SER A 7 -8.370 0.347 0.940 1.00 0.00 C ATOM 97 O SER A 7 -7.159 0.445 0.966 1.00 0.00 O ATOM 98 CB SER A 7 -10.065 1.949 1.892 1.00 0.00 C ATOM 99 OG SER A 7 -10.575 3.267 1.728 1.00 0.00 O ATOM 0 H SER A 7 -11.246 1.319 -0.102 1.00 0.00 H new ATOM 0 HA SER A 7 -8.606 2.376 0.334 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.884 1.246 2.041 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.435 1.898 2.780 1.00 0.00 H new ATOM 0 HG SER A 7 -11.094 3.518 2.520 1.00 0.00 H new ATOM 105 N TYR A 8 -8.975 -0.803 1.130 1.00 0.00 N ATOM 106 CA TYR A 8 -8.184 -2.046 1.390 1.00 0.00 C ATOM 107 C TYR A 8 -7.247 -2.313 0.202 1.00 0.00 C ATOM 108 O TYR A 8 -6.083 -2.619 0.375 1.00 0.00 O ATOM 109 CB TYR A 8 -9.239 -3.156 1.528 1.00 0.00 C ATOM 110 CG TYR A 8 -8.625 -4.509 1.241 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.700 -5.060 2.135 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.983 -5.209 0.083 1.00 0.00 C ATOM 113 CE1 TYR A 8 -7.133 -6.312 1.872 1.00 0.00 C ATOM 114 CE2 TYR A 8 -8.416 -6.462 -0.179 1.00 0.00 C ATOM 115 CZ TYR A 8 -7.492 -7.014 0.716 1.00 0.00 C ATOM 116 OH TYR A 8 -6.931 -8.249 0.458 1.00 0.00 O ATOM 0 H TYR A 8 -9.987 -0.933 1.116 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.557 -1.979 2.279 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.657 -3.146 2.535 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -10.063 -2.970 0.839 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.424 -4.519 3.028 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.696 -4.783 -0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.418 -6.737 2.561 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.692 -7.003 -1.072 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.288 -8.601 -0.384 1.00 0.00 H new ATOM 126 N LEU A 9 -7.755 -2.184 -1.000 1.00 0.00 N ATOM 127 CA LEU A 9 -6.912 -2.415 -2.214 1.00 0.00 C ATOM 128 C LEU A 9 -5.842 -1.321 -2.325 1.00 0.00 C ATOM 129 O LEU A 9 -4.688 -1.597 -2.598 1.00 0.00 O ATOM 130 CB LEU A 9 -7.895 -2.342 -3.392 1.00 0.00 C ATOM 131 CG LEU A 9 -7.987 -3.702 -4.101 1.00 0.00 C ATOM 132 CD1 LEU A 9 -7.963 -4.840 -3.075 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.297 -3.768 -4.886 1.00 0.00 C ATOM 0 H LEU A 9 -8.723 -1.927 -1.193 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.385 -3.368 -2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.880 -2.045 -3.033 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.569 -1.578 -4.098 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.136 -3.810 -4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.029 -5.797 -3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.034 -4.798 -2.506 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.809 -4.735 -2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.370 -4.731 -5.392 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.138 -3.654 -4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.319 -2.967 -5.625 1.00 0.00 H new ATOM 145 N TRP A 10 -6.220 -0.086 -2.103 1.00 0.00 N ATOM 146 CA TRP A 10 -5.237 1.036 -2.178 1.00 0.00 C ATOM 147 C TRP A 10 -4.145 0.838 -1.117 1.00 0.00 C ATOM 148 O TRP A 10 -2.970 0.989 -1.395 1.00 0.00 O ATOM 149 CB TRP A 10 -6.061 2.304 -1.901 1.00 0.00 C ATOM 150 CG TRP A 10 -5.164 3.419 -1.460 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.321 4.108 -2.262 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.008 3.978 -0.125 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.657 5.055 -1.503 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.046 5.014 -0.180 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.602 3.688 1.116 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.687 5.738 0.958 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.242 4.414 2.262 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.287 5.437 2.184 1.00 0.00 C ATOM 0 H TRP A 10 -7.173 0.193 -1.872 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.732 1.094 -3.142 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.603 2.598 -2.800 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.806 2.101 -1.132 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.188 3.946 -3.321 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.964 5.704 -1.876 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.339 2.902 1.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.951 6.525 0.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.704 4.183 3.210 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.015 5.992 3.070 1.00 0.00 H new ATOM 169 N GLN A 11 -4.525 0.496 0.092 1.00 0.00 N ATOM 170 CA GLN A 11 -3.508 0.281 1.170 1.00 0.00 C ATOM 171 C GLN A 11 -2.512 -0.811 0.751 1.00 0.00 C ATOM 172 O GLN A 11 -1.328 -0.704 0.999 1.00 0.00 O ATOM 173 CB GLN A 11 -4.307 -0.161 2.401 1.00 0.00 C ATOM 174 CG GLN A 11 -4.694 1.067 3.231 1.00 0.00 C ATOM 175 CD GLN A 11 -6.059 0.842 3.888 1.00 0.00 C ATOM 176 OE1 GLN A 11 -7.014 1.527 3.581 1.00 0.00 O ATOM 177 NE2 GLN A 11 -6.192 -0.093 4.791 1.00 0.00 N ATOM 0 H GLN A 11 -5.494 0.357 0.378 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.927 1.181 1.369 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.202 -0.700 2.091 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.714 -0.848 3.004 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.939 1.253 3.995 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.728 1.951 2.594 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.391 -0.669 5.050 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.097 -0.247 5.237 1.00 0.00 H new ATOM 186 N ARG A 12 -2.986 -1.851 0.107 1.00 0.00 N ATOM 187 CA ARG A 12 -2.072 -2.950 -0.339 1.00 0.00 C ATOM 188 C ARG A 12 -1.079 -2.427 -1.387 1.00 0.00 C ATOM 189 O ARG A 12 0.097 -2.738 -1.344 1.00 0.00 O ATOM 190 CB ARG A 12 -2.989 -4.010 -0.958 1.00 0.00 C ATOM 191 CG ARG A 12 -3.724 -4.767 0.152 1.00 0.00 C ATOM 192 CD ARG A 12 -2.939 -6.029 0.520 1.00 0.00 C ATOM 193 NE ARG A 12 -3.818 -6.765 1.475 1.00 0.00 N ATOM 194 CZ ARG A 12 -3.466 -6.886 2.727 1.00 0.00 C ATOM 195 NH1 ARG A 12 -2.699 -7.878 3.096 1.00 0.00 N ATOM 196 NH2 ARG A 12 -3.883 -6.014 3.608 1.00 0.00 N ATOM 0 H ARG A 12 -3.969 -1.986 -0.129 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.484 -3.351 0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.708 -3.537 -1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.403 -4.705 -1.560 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.837 -4.128 1.028 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.727 -5.034 -0.179 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.723 -6.631 -0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.981 -5.779 0.977 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.694 -7.174 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.376 -8.557 2.406 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.424 -7.973 4.073 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.482 -5.241 3.317 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.609 -6.107 4.586 1.00 0.00 H new ATOM 210 N TRP A 13 -1.544 -1.635 -2.325 1.00 0.00 N ATOM 211 CA TRP A 13 -0.628 -1.089 -3.376 1.00 0.00 C ATOM 212 C TRP A 13 0.502 -0.277 -2.719 1.00 0.00 C ATOM 213 O TRP A 13 1.658 -0.417 -3.069 1.00 0.00 O ATOM 214 CB TRP A 13 -1.533 -0.227 -4.287 1.00 0.00 C ATOM 215 CG TRP A 13 -1.062 1.198 -4.351 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.743 2.258 -3.858 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.163 1.735 -4.931 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.014 3.409 -4.097 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.169 3.139 -4.756 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.260 1.145 -5.586 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.224 3.929 -5.212 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.323 1.938 -6.047 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.305 3.327 -5.861 1.00 0.00 C ATOM 0 H TRP A 13 -2.518 -1.344 -2.407 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.130 -1.865 -3.957 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.547 -0.651 -5.291 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.557 -0.255 -3.914 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.700 2.213 -3.359 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.314 4.344 -3.820 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.284 0.076 -5.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.206 4.999 -5.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.160 1.475 -6.548 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.126 3.931 -6.219 1.00 0.00 H new ATOM 234 N GLU A 14 0.178 0.560 -1.765 1.00 0.00 N ATOM 235 CA GLU A 14 1.238 1.367 -1.085 1.00 0.00 C ATOM 236 C GLU A 14 2.050 0.481 -0.134 1.00 0.00 C ATOM 237 O GLU A 14 3.247 0.651 0.010 1.00 0.00 O ATOM 238 CB GLU A 14 0.487 2.453 -0.313 1.00 0.00 C ATOM 239 CG GLU A 14 0.220 3.638 -1.246 1.00 0.00 C ATOM 240 CD GLU A 14 0.220 4.942 -0.444 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.258 5.283 0.101 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.818 5.580 -0.392 1.00 0.00 O ATOM 0 H GLU A 14 -0.772 0.719 -1.428 1.00 0.00 H new ATOM 0 HA GLU A 14 1.946 1.798 -1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.453 2.058 0.072 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.073 2.776 0.547 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.983 3.679 -2.024 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.739 3.509 -1.747 1.00 0.00 H new ATOM 249 N ASN A 15 1.411 -0.471 0.510 1.00 0.00 N ATOM 250 CA ASN A 15 2.151 -1.377 1.444 1.00 0.00 C ATOM 251 C ASN A 15 3.315 -2.043 0.706 1.00 0.00 C ATOM 252 O ASN A 15 4.431 -2.054 1.186 1.00 0.00 O ATOM 253 CB ASN A 15 1.133 -2.428 1.901 1.00 0.00 C ATOM 254 CG ASN A 15 1.360 -2.746 3.379 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.482 -2.551 4.195 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.510 -3.228 3.764 1.00 0.00 N ATOM 0 H ASN A 15 0.412 -0.657 0.428 1.00 0.00 H new ATOM 0 HA ASN A 15 2.569 -0.836 2.293 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.119 -2.058 1.749 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.235 -3.334 1.303 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.670 -3.440 4.749 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.249 -3.393 3.080 1.00 0.00 H new ATOM 263 N TRP A 16 3.065 -2.580 -0.466 1.00 0.00 N ATOM 264 CA TRP A 16 4.164 -3.226 -1.245 1.00 0.00 C ATOM 265 C TRP A 16 5.170 -2.155 -1.690 1.00 0.00 C ATOM 266 O TRP A 16 6.366 -2.327 -1.561 1.00 0.00 O ATOM 267 CB TRP A 16 3.480 -3.875 -2.459 1.00 0.00 C ATOM 268 CG TRP A 16 4.466 -4.015 -3.579 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.419 -4.971 -3.663 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.621 -3.177 -4.761 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.144 -4.777 -4.824 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.690 -3.686 -5.535 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.940 -2.039 -5.234 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.074 -3.086 -6.734 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.324 -1.433 -6.441 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.388 -1.957 -7.190 1.00 0.00 C ATOM 0 H TRP A 16 2.149 -2.598 -0.914 1.00 0.00 H new ATOM 0 HA TRP A 16 4.713 -3.965 -0.662 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.084 -4.853 -2.186 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.634 -3.267 -2.780 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.586 -5.757 -2.941 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.921 -5.369 -5.119 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.118 -1.630 -4.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.896 -3.491 -7.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.797 -0.559 -6.795 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.677 -1.488 -8.119 1.00 0.00 H new ATOM 287 N PHE A 17 4.683 -1.051 -2.209 1.00 0.00 N ATOM 288 CA PHE A 17 5.597 0.042 -2.660 1.00 0.00 C ATOM 289 C PHE A 17 6.517 0.457 -1.505 1.00 0.00 C ATOM 290 O PHE A 17 7.725 0.484 -1.643 1.00 0.00 O ATOM 291 CB PHE A 17 4.667 1.195 -3.066 1.00 0.00 C ATOM 292 CG PHE A 17 5.455 2.479 -3.179 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.396 2.637 -4.204 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.245 3.511 -2.257 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.127 3.827 -4.304 1.00 0.00 C ATOM 296 CE2 PHE A 17 5.977 4.700 -2.357 1.00 0.00 C ATOM 297 CZ PHE A 17 6.917 4.857 -3.381 1.00 0.00 C ATOM 0 H PHE A 17 3.689 -0.862 -2.339 1.00 0.00 H new ATOM 0 HA PHE A 17 6.241 -0.261 -3.485 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.187 0.968 -4.018 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.873 1.310 -2.328 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.558 1.842 -4.917 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.518 3.390 -1.468 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.853 3.950 -5.094 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.816 5.495 -1.644 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.481 5.775 -3.459 1.00 0.00 H new ATOM 307 N TRP A 18 5.951 0.766 -0.363 1.00 0.00 N ATOM 308 CA TRP A 18 6.789 1.166 0.809 1.00 0.00 C ATOM 309 C TRP A 18 7.627 -0.026 1.288 1.00 0.00 C ATOM 310 O TRP A 18 8.722 0.144 1.785 1.00 0.00 O ATOM 311 CB TRP A 18 5.796 1.597 1.893 1.00 0.00 C ATOM 312 CG TRP A 18 5.270 2.963 1.580 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.960 3.292 1.520 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.012 4.183 1.286 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.849 4.635 1.206 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.086 5.227 1.052 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.384 4.484 1.200 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.506 6.522 0.743 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.810 5.785 0.890 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.872 6.802 0.662 1.00 0.00 C ATOM 0 H TRP A 18 4.945 0.758 -0.193 1.00 0.00 H new ATOM 0 HA TRP A 18 7.485 1.968 0.561 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.973 0.884 1.950 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.285 1.599 2.867 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.135 2.617 1.690 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.962 5.127 1.101 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.115 3.708 1.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.780 7.302 0.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.866 6.004 0.827 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.206 7.801 0.424 1.00 0.00 H new ATOM 331 N ASN A 19 7.124 -1.230 1.135 1.00 0.00 N ATOM 332 CA ASN A 19 7.898 -2.433 1.575 1.00 0.00 C ATOM 333 C ASN A 19 9.256 -2.480 0.858 1.00 0.00 C ATOM 334 O ASN A 19 10.277 -2.698 1.474 1.00 0.00 O ATOM 335 CB ASN A 19 7.038 -3.637 1.178 1.00 0.00 C ATOM 336 CG ASN A 19 7.520 -4.881 1.923 1.00 0.00 C ATOM 337 OD1 ASN A 19 7.036 -5.185 2.995 1.00 0.00 O ATOM 338 ND2 ASN A 19 8.461 -5.618 1.398 1.00 0.00 N ATOM 0 H ASN A 19 6.212 -1.430 0.725 1.00 0.00 H new ATOM 0 HA ASN A 19 8.102 -2.420 2.646 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.992 -3.443 1.414 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.097 -3.800 0.102 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.790 -6.450 1.888 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.867 -5.362 0.498 1.00 0.00 H new ATOM 345 N VAL A 20 9.272 -2.268 -0.436 1.00 0.00 N ATOM 346 CA VAL A 20 10.571 -2.293 -1.185 1.00 0.00 C ATOM 347 C VAL A 20 11.263 -0.919 -1.116 1.00 0.00 C ATOM 348 O VAL A 20 12.471 -0.824 -1.220 1.00 0.00 O ATOM 349 CB VAL A 20 10.225 -2.661 -2.641 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.661 -4.085 -2.694 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.185 -1.686 -3.212 1.00 0.00 C ATOM 0 H VAL A 20 8.447 -2.079 -1.005 1.00 0.00 H new ATOM 0 HA VAL A 20 11.263 -3.016 -0.753 1.00 0.00 H new ATOM 0 HB VAL A 20 11.135 -2.599 -3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.417 -4.342 -3.725 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.404 -4.785 -2.311 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.760 -4.142 -2.083 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.954 -1.962 -4.241 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.277 -1.730 -2.611 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.586 -0.673 -3.190 1.00 0.00 H new ATOM 361 N THR A 21 10.508 0.143 -0.936 1.00 0.00 N ATOM 362 CA THR A 21 11.124 1.507 -0.854 1.00 0.00 C ATOM 363 C THR A 21 11.823 1.693 0.499 1.00 0.00 C ATOM 364 O THR A 21 12.871 2.303 0.586 1.00 0.00 O ATOM 365 CB THR A 21 9.957 2.494 -1.005 1.00 0.00 C ATOM 366 OG1 THR A 21 9.401 2.372 -2.306 1.00 0.00 O ATOM 367 CG2 THR A 21 10.452 3.927 -0.800 1.00 0.00 C ATOM 0 H THR A 21 9.492 0.122 -0.843 1.00 0.00 H new ATOM 0 HA THR A 21 11.880 1.661 -1.624 1.00 0.00 H new ATOM 0 HB THR A 21 9.199 2.266 -0.256 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.563 1.866 -2.258 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.617 4.619 -0.909 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.877 4.026 0.199 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.215 4.158 -1.543 1.00 0.00 H new ATOM 375 N LEU A 22 11.247 1.170 1.551 1.00 0.00 N ATOM 376 CA LEU A 22 11.872 1.310 2.904 1.00 0.00 C ATOM 377 C LEU A 22 12.926 0.217 3.121 1.00 0.00 C ATOM 378 O LEU A 22 13.949 0.448 3.734 1.00 0.00 O ATOM 379 CB LEU A 22 10.723 1.153 3.910 1.00 0.00 C ATOM 380 CG LEU A 22 9.677 2.254 3.695 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.450 1.967 4.564 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.267 3.613 4.086 1.00 0.00 C ATOM 0 H LEU A 22 10.369 0.651 1.533 1.00 0.00 H new ATOM 0 HA LEU A 22 12.377 2.269 3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.260 0.173 3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.111 1.204 4.927 1.00 0.00 H new ATOM 0 HG LEU A 22 9.387 2.274 2.644 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.706 2.749 4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.025 1.002 4.286 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.744 1.945 5.613 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.520 4.392 3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.560 3.594 5.136 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.141 3.821 3.469 1.00 0.00 H new