USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=4 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= 0.492 K(o=1.1,f=-0.35) USER MOD Set 1.2: A 15 ASN :FLIP amide:sc= 0.567 F(o=-0.35,f=1.1) 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= -0.105 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 21 THR OG1 : rot 92:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.126 -1.206 -1.438 1.00 0.00 N ATOM 81 CA ASN A 6 -11.388 -0.064 -2.068 1.00 0.00 C ATOM 82 C ASN A 6 -10.288 0.446 -1.129 1.00 0.00 C ATOM 83 O ASN A 6 -9.181 0.718 -1.557 1.00 0.00 O ATOM 84 CB ASN A 6 -12.442 1.024 -2.306 1.00 0.00 C ATOM 85 CG ASN A 6 -13.439 0.556 -3.371 1.00 0.00 C ATOM 86 OD1 ASN A 6 -14.592 0.312 -3.074 1.00 0.00 O ATOM 87 ND2 ASN A 6 -13.042 0.416 -4.607 1.00 0.00 N ATOM 0 HA ASN A 6 -10.899 -0.360 -2.996 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.966 1.245 -1.376 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.959 1.947 -2.627 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -13.699 0.102 -5.321 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.075 0.620 -4.858 1.00 0.00 H new ATOM 94 N SER A 7 -10.577 0.565 0.148 1.00 0.00 N ATOM 95 CA SER A 7 -9.536 1.044 1.116 1.00 0.00 C ATOM 96 C SER A 7 -8.321 0.105 1.070 1.00 0.00 C ATOM 97 O SER A 7 -7.190 0.545 0.968 1.00 0.00 O ATOM 98 CB SER A 7 -10.208 0.995 2.493 1.00 0.00 C ATOM 99 OG SER A 7 -9.491 1.824 3.399 1.00 0.00 O ATOM 0 H SER A 7 -11.485 0.352 0.560 1.00 0.00 H new ATOM 0 HA SER A 7 -9.180 2.048 0.883 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.242 1.330 2.417 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.232 -0.030 2.862 1.00 0.00 H new ATOM 0 HG SER A 7 -9.921 1.795 4.279 1.00 0.00 H new ATOM 105 N TYR A 8 -8.558 -1.185 1.124 1.00 0.00 N ATOM 106 CA TYR A 8 -7.433 -2.167 1.064 1.00 0.00 C ATOM 107 C TYR A 8 -6.769 -2.110 -0.320 1.00 0.00 C ATOM 108 O TYR A 8 -5.562 -2.176 -0.438 1.00 0.00 O ATOM 109 CB TYR A 8 -8.088 -3.538 1.302 1.00 0.00 C ATOM 110 CG TYR A 8 -7.210 -4.640 0.749 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.023 -4.988 1.405 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.584 -5.311 -0.422 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.212 -6.006 0.892 1.00 0.00 C ATOM 114 CE2 TYR A 8 -6.772 -6.329 -0.936 1.00 0.00 C ATOM 115 CZ TYR A 8 -5.586 -6.676 -0.280 1.00 0.00 C ATOM 116 OH TYR A 8 -4.783 -7.678 -0.788 1.00 0.00 O ATOM 0 H TYR A 8 -9.486 -1.599 1.207 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.655 -1.961 1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.249 -3.692 2.369 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.067 -3.569 0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.733 -4.470 2.307 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.499 -5.043 -0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.298 -6.275 1.400 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.061 -6.846 -1.839 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.188 -8.040 -1.604 1.00 0.00 H new ATOM 126 N LEU A 9 -7.558 -1.986 -1.362 1.00 0.00 N ATOM 127 CA LEU A 9 -6.992 -1.922 -2.748 1.00 0.00 C ATOM 128 C LEU A 9 -5.947 -0.800 -2.856 1.00 0.00 C ATOM 129 O LEU A 9 -4.942 -0.944 -3.526 1.00 0.00 O ATOM 130 CB LEU A 9 -8.199 -1.635 -3.654 1.00 0.00 C ATOM 131 CG LEU A 9 -8.512 -2.861 -4.525 1.00 0.00 C ATOM 132 CD1 LEU A 9 -7.458 -2.992 -5.626 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.512 -4.132 -3.665 1.00 0.00 C ATOM 0 H LEU A 9 -8.575 -1.926 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.482 -2.844 -3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.067 -1.381 -3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.990 -0.773 -4.288 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.497 -2.733 -4.975 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.682 -3.862 -6.243 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.467 -2.096 -6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.473 -3.111 -5.175 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.735 -4.995 -4.292 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.532 -4.260 -3.206 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.269 -4.044 -2.886 1.00 0.00 H new ATOM 145 N TRP A 10 -6.171 0.307 -2.191 1.00 0.00 N ATOM 146 CA TRP A 10 -5.186 1.428 -2.246 1.00 0.00 C ATOM 147 C TRP A 10 -4.056 1.183 -1.232 1.00 0.00 C ATOM 148 O TRP A 10 -2.892 1.336 -1.546 1.00 0.00 O ATOM 149 CB TRP A 10 -5.987 2.687 -1.884 1.00 0.00 C ATOM 150 CG TRP A 10 -5.049 3.805 -1.550 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.193 4.392 -2.419 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.852 4.473 -0.269 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.486 5.376 -1.754 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.856 5.465 -0.427 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.437 4.316 1.000 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.454 6.273 0.637 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.035 5.126 2.073 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.045 6.103 1.892 1.00 0.00 C ATOM 0 H TRP A 10 -6.993 0.481 -1.613 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.717 1.523 -3.225 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.628 2.974 -2.718 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.640 2.482 -1.036 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.081 4.134 -3.462 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.777 5.965 -2.191 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.201 3.567 1.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.692 7.024 0.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.490 4.996 3.044 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.740 6.723 2.722 1.00 0.00 H new ATOM 169 N GLN A 11 -4.394 0.805 -0.022 1.00 0.00 N ATOM 170 CA GLN A 11 -3.339 0.554 1.010 1.00 0.00 C ATOM 171 C GLN A 11 -2.408 -0.575 0.551 1.00 0.00 C ATOM 172 O GLN A 11 -1.202 -0.440 0.596 1.00 0.00 O ATOM 173 CB GLN A 11 -4.093 0.155 2.282 1.00 0.00 C ATOM 174 CG GLN A 11 -3.309 0.629 3.511 1.00 0.00 C ATOM 175 CD GLN A 11 -2.680 -0.573 4.219 1.00 0.00 C ATOM 176 OE1 GLN A 11 -1.474 -0.685 4.293 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.453 -1.483 4.748 1.00 0.00 N ATOM 0 H GLN A 11 -5.353 0.660 0.295 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.714 1.432 1.177 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.089 0.597 2.281 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.224 -0.927 2.316 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.533 1.332 3.210 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.972 1.159 4.195 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.467 -1.390 4.686 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.043 -2.287 5.223 1.00 0.00 H new ATOM 186 N ARG A 12 -2.958 -1.678 0.096 1.00 0.00 N ATOM 187 CA ARG A 12 -2.103 -2.812 -0.383 1.00 0.00 C ATOM 188 C ARG A 12 -1.137 -2.319 -1.469 1.00 0.00 C ATOM 189 O ARG A 12 0.014 -2.713 -1.512 1.00 0.00 O ATOM 190 CB ARG A 12 -3.082 -3.837 -0.966 1.00 0.00 C ATOM 191 CG ARG A 12 -2.393 -5.200 -1.084 1.00 0.00 C ATOM 192 CD ARG A 12 -2.086 -5.496 -2.556 1.00 0.00 C ATOM 193 NE ARG A 12 -0.601 -5.626 -2.630 1.00 0.00 N ATOM 194 CZ ARG A 12 0.035 -5.234 -3.701 1.00 0.00 C ATOM 195 NH1 ARG A 12 0.035 -5.985 -4.772 1.00 0.00 N ATOM 196 NH2 ARG A 12 0.670 -4.091 -3.700 1.00 0.00 N ATOM 0 H ARG A 12 -3.963 -1.841 0.036 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.499 -3.238 0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.962 -3.918 -0.328 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.428 -3.508 -1.946 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.471 -5.204 -0.502 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.034 -5.979 -0.672 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.578 -6.412 -2.884 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.443 -4.694 -3.201 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.083 -6.021 -1.845 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.462 -6.876 -4.770 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.531 -5.680 -5.609 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.668 -3.507 -2.864 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.167 -3.783 -4.536 1.00 0.00 H new ATOM 210 N TRP A 13 -1.606 -1.454 -2.336 1.00 0.00 N ATOM 211 CA TRP A 13 -0.737 -0.910 -3.426 1.00 0.00 C ATOM 212 C TRP A 13 0.524 -0.269 -2.833 1.00 0.00 C ATOM 213 O TRP A 13 1.635 -0.682 -3.110 1.00 0.00 O ATOM 214 CB TRP A 13 -1.590 0.166 -4.112 1.00 0.00 C ATOM 215 CG TRP A 13 -1.629 -0.056 -5.590 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.658 0.303 -6.385 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.629 -0.662 -6.460 1.00 0.00 C ATOM 218 NE1 TRP A 13 -2.363 -0.050 -7.690 1.00 0.00 N ATOM 219 CE2 TRP A 13 -1.121 -0.649 -7.787 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.642 -1.219 -6.231 1.00 0.00 C ATOM 221 CZ2 TRP A 13 -0.380 -1.169 -8.848 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.390 -1.743 -7.295 1.00 0.00 C ATOM 223 CH2 TRP A 13 0.881 -1.719 -8.601 1.00 0.00 C ATOM 0 H TRP A 13 -2.562 -1.099 -2.335 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.413 -1.689 -4.115 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.603 0.146 -3.709 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.181 1.153 -3.898 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.565 0.788 -6.056 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.985 0.112 -8.482 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.044 -1.243 -5.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.777 -1.147 -9.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.365 -2.168 -7.107 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.463 -2.125 -9.415 1.00 0.00 H new ATOM 234 N GLU A 14 0.346 0.739 -2.021 1.00 0.00 N ATOM 235 CA GLU A 14 1.513 1.435 -1.402 1.00 0.00 C ATOM 236 C GLU A 14 2.185 0.544 -0.350 1.00 0.00 C ATOM 237 O GLU A 14 3.381 0.615 -0.152 1.00 0.00 O ATOM 238 CB GLU A 14 0.923 2.692 -0.764 1.00 0.00 C ATOM 239 CG GLU A 14 0.300 3.565 -1.858 1.00 0.00 C ATOM 240 CD GLU A 14 0.512 5.043 -1.519 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.649 5.487 -1.563 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.467 5.707 -1.220 1.00 0.00 O ATOM 0 H GLU A 14 -0.566 1.113 -1.758 1.00 0.00 H new ATOM 0 HA GLU A 14 2.286 1.673 -2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.169 2.420 -0.025 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.700 3.246 -0.238 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.752 3.334 -2.823 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.765 3.351 -1.946 1.00 0.00 H new ATOM 249 N ASN A 15 1.429 -0.302 0.315 1.00 0.00 N ATOM 250 CA ASN A 15 2.033 -1.210 1.343 1.00 0.00 C ATOM 251 C ASN A 15 3.240 -1.940 0.740 1.00 0.00 C ATOM 252 O ASN A 15 4.297 -2.003 1.337 1.00 0.00 O ATOM 253 CB ASN A 15 0.925 -2.205 1.709 1.00 0.00 C ATOM 254 CG ASN A 15 1.303 -2.948 2.992 1.00 0.00 C ATOM 255 OD1 ASN A 15 2.257 -3.837 2.963 1.00 0.00 O flip ATOM 256 ND2 ASN A 15 0.724 -2.715 4.034 1.00 0.00 N flip ATOM 0 H ASN A 15 0.422 -0.402 0.189 1.00 0.00 H new ATOM 0 HA ASN A 15 2.387 -0.668 2.220 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.019 -1.678 1.847 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.778 -2.916 0.896 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.022 -2.020 4.058 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.984 -3.214 4.885 1.00 0.00 H new ATOM 263 N TRP A 16 3.092 -2.472 -0.451 1.00 0.00 N ATOM 264 CA TRP A 16 4.233 -3.175 -1.112 1.00 0.00 C ATOM 265 C TRP A 16 5.259 -2.138 -1.582 1.00 0.00 C ATOM 266 O TRP A 16 6.447 -2.302 -1.398 1.00 0.00 O ATOM 267 CB TRP A 16 3.618 -3.924 -2.307 1.00 0.00 C ATOM 268 CG TRP A 16 4.657 -4.133 -3.368 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.557 -5.145 -3.393 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.926 -3.321 -4.550 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.358 -5.004 -4.511 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.008 -3.898 -5.255 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.342 -2.153 -5.072 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.495 -3.336 -6.435 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.830 -1.585 -6.261 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.905 -2.176 -6.940 1.00 0.00 C ATOM 0 H TRP A 16 2.228 -2.448 -0.993 1.00 0.00 H new ATOM 0 HA TRP A 16 4.748 -3.864 -0.443 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.221 -4.885 -1.980 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.781 -3.355 -2.712 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.636 -5.933 -2.659 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.116 -5.641 -4.756 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.514 -1.690 -4.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.323 -3.795 -6.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.374 -0.688 -6.654 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.276 -1.734 -7.853 1.00 0.00 H new ATOM 287 N PHE A 17 4.799 -1.067 -2.187 1.00 0.00 N ATOM 288 CA PHE A 17 5.738 -0.011 -2.667 1.00 0.00 C ATOM 289 C PHE A 17 6.616 0.474 -1.510 1.00 0.00 C ATOM 290 O PHE A 17 7.814 0.613 -1.649 1.00 0.00 O ATOM 291 CB PHE A 17 4.841 1.123 -3.177 1.00 0.00 C ATOM 292 CG PHE A 17 5.695 2.206 -3.790 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.273 2.013 -5.050 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.913 3.404 -3.096 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.067 3.016 -5.618 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.707 4.407 -3.665 1.00 0.00 C ATOM 297 CZ PHE A 17 7.285 4.213 -4.925 1.00 0.00 C ATOM 0 H PHE A 17 3.812 -0.882 -2.367 1.00 0.00 H new ATOM 0 HA PHE A 17 6.408 -0.376 -3.446 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.137 0.739 -3.915 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.251 1.531 -2.356 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.106 1.089 -5.584 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.469 3.553 -2.123 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.512 2.867 -6.591 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.874 5.331 -3.131 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.899 4.986 -5.363 1.00 0.00 H new ATOM 307 N TRP A 18 6.028 0.720 -0.365 1.00 0.00 N ATOM 308 CA TRP A 18 6.826 1.188 0.808 1.00 0.00 C ATOM 309 C TRP A 18 7.651 0.030 1.383 1.00 0.00 C ATOM 310 O TRP A 18 8.808 0.196 1.709 1.00 0.00 O ATOM 311 CB TRP A 18 5.801 1.679 1.835 1.00 0.00 C ATOM 312 CG TRP A 18 5.103 2.903 1.321 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.777 3.142 1.445 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.659 4.053 0.613 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.483 4.359 0.858 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.609 4.958 0.332 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.959 4.395 0.191 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.837 6.157 -0.343 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.190 5.602 -0.488 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.132 6.480 -0.754 1.00 0.00 C ATOM 0 H TRP A 18 5.028 0.616 -0.193 1.00 0.00 H new ATOM 0 HA TRP A 18 7.527 1.976 0.534 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.073 0.894 2.038 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.299 1.904 2.778 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.064 2.488 1.925 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.548 4.764 0.819 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.782 3.725 0.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.018 6.831 -0.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.190 5.855 -0.807 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.317 7.407 -1.277 1.00 0.00 H new ATOM 331 N ASN A 19 7.067 -1.138 1.509 1.00 0.00 N ATOM 332 CA ASN A 19 7.831 -2.301 2.066 1.00 0.00 C ATOM 333 C ASN A 19 9.019 -2.659 1.159 1.00 0.00 C ATOM 334 O ASN A 19 10.070 -3.044 1.631 1.00 0.00 O ATOM 335 CB ASN A 19 6.830 -3.459 2.116 1.00 0.00 C ATOM 336 CG ASN A 19 7.380 -4.574 3.011 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.292 -5.281 2.630 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.861 -4.763 4.194 1.00 0.00 N ATOM 0 H ASN A 19 6.100 -1.336 1.252 1.00 0.00 H new ATOM 0 HA ASN A 19 8.244 -2.075 3.049 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.872 -3.109 2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.649 -3.841 1.111 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.221 -5.503 4.797 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.095 -4.171 4.516 1.00 0.00 H new ATOM 345 N VAL A 20 8.860 -2.538 -0.136 1.00 0.00 N ATOM 346 CA VAL A 20 9.980 -2.880 -1.071 1.00 0.00 C ATOM 347 C VAL A 20 10.944 -1.691 -1.226 1.00 0.00 C ATOM 348 O VAL A 20 12.141 -1.874 -1.333 1.00 0.00 O ATOM 349 CB VAL A 20 9.296 -3.216 -2.405 1.00 0.00 C ATOM 350 CG1 VAL A 20 10.349 -3.516 -3.474 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.406 -4.450 -2.227 1.00 0.00 C ATOM 0 H VAL A 20 8.003 -2.217 -0.587 1.00 0.00 H new ATOM 0 HA VAL A 20 10.582 -3.712 -0.704 1.00 0.00 H new ATOM 0 HB VAL A 20 8.694 -2.363 -2.717 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.854 -3.753 -4.416 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.989 -2.644 -3.610 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.955 -4.365 -3.159 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.921 -4.688 -3.174 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.016 -5.296 -1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.647 -4.245 -1.472 1.00 0.00 H new ATOM 361 N THR A 21 10.439 -0.479 -1.237 1.00 0.00 N ATOM 362 CA THR A 21 11.341 0.709 -1.389 1.00 0.00 C ATOM 363 C THR A 21 12.028 1.043 -0.058 1.00 0.00 C ATOM 364 O THR A 21 13.206 1.345 -0.021 1.00 0.00 O ATOM 365 CB THR A 21 10.431 1.863 -1.831 1.00 0.00 C ATOM 366 OG1 THR A 21 9.796 1.524 -3.057 1.00 0.00 O ATOM 367 CG2 THR A 21 11.261 3.134 -2.025 1.00 0.00 C ATOM 0 H THR A 21 9.446 -0.262 -1.148 1.00 0.00 H new ATOM 0 HA THR A 21 12.135 0.521 -2.112 1.00 0.00 H new ATOM 0 HB THR A 21 9.677 2.038 -1.063 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.934 1.096 -2.872 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.610 3.950 -2.339 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.747 3.398 -1.086 1.00 0.00 H new ATOM 0 HG23 THR A 21 12.019 2.961 -2.789 1.00 0.00 H new ATOM 375 N LEU A 22 11.303 0.997 1.028 1.00 0.00 N ATOM 376 CA LEU A 22 11.911 1.317 2.359 1.00 0.00 C ATOM 377 C LEU A 22 12.549 0.067 2.979 1.00 0.00 C ATOM 378 O LEU A 22 13.481 0.165 3.753 1.00 0.00 O ATOM 379 CB LEU A 22 10.755 1.817 3.236 1.00 0.00 C ATOM 380 CG LEU A 22 10.060 3.009 2.565 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.625 3.122 3.085 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.820 4.296 2.894 1.00 0.00 C ATOM 0 H LEU A 22 10.313 0.751 1.054 1.00 0.00 H new ATOM 0 HA LEU A 22 12.700 2.063 2.267 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.038 1.013 3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.132 2.111 4.216 1.00 0.00 H new ATOM 0 HG LEU A 22 10.047 2.859 1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.131 3.969 2.609 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.081 2.207 2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.640 3.271 4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.326 5.142 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.833 4.445 3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.843 4.219 2.526 1.00 0.00 H new