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) USER MOD Single : A 15 ASN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 21 THR OG1 : rot 98:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.009 -1.372 -2.150 1.00 0.00 N ATOM 81 CA ASN A 6 -11.026 -0.399 -2.722 1.00 0.00 C ATOM 82 C ASN A 6 -10.270 0.326 -1.598 1.00 0.00 C ATOM 83 O ASN A 6 -9.096 0.609 -1.725 1.00 0.00 O ATOM 84 CB ASN A 6 -11.862 0.595 -3.538 1.00 0.00 C ATOM 85 CG ASN A 6 -11.121 0.953 -4.830 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.990 1.396 -4.794 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.712 0.779 -5.980 1.00 0.00 N ATOM 0 HA ASN A 6 -10.276 -0.896 -3.337 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.834 0.161 -3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -12.048 1.495 -2.953 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.225 1.015 -6.845 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.661 0.407 -6.014 1.00 0.00 H new ATOM 94 N SER A 7 -10.932 0.619 -0.500 1.00 0.00 N ATOM 95 CA SER A 7 -10.240 1.317 0.633 1.00 0.00 C ATOM 96 C SER A 7 -9.024 0.499 1.088 1.00 0.00 C ATOM 97 O SER A 7 -7.951 1.033 1.299 1.00 0.00 O ATOM 98 CB SER A 7 -11.279 1.405 1.753 1.00 0.00 C ATOM 99 OG SER A 7 -10.800 2.276 2.772 1.00 0.00 O ATOM 0 H SER A 7 -11.917 0.406 -0.341 1.00 0.00 H new ATOM 0 HA SER A 7 -9.875 2.303 0.347 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.226 1.774 1.358 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.470 0.414 2.166 1.00 0.00 H new ATOM 0 HG SER A 7 -11.464 2.336 3.490 1.00 0.00 H new ATOM 105 N TYR A 8 -9.181 -0.795 1.219 1.00 0.00 N ATOM 106 CA TYR A 8 -8.030 -1.650 1.636 1.00 0.00 C ATOM 107 C TYR A 8 -7.100 -1.881 0.438 1.00 0.00 C ATOM 108 O TYR A 8 -5.892 -1.917 0.581 1.00 0.00 O ATOM 109 CB TYR A 8 -8.652 -2.972 2.103 1.00 0.00 C ATOM 110 CG TYR A 8 -7.557 -3.997 2.293 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.705 -3.913 3.400 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.389 -5.024 1.355 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.686 -4.855 3.571 1.00 0.00 C ATOM 114 CE2 TYR A 8 -6.368 -5.965 1.525 1.00 0.00 C ATOM 115 CZ TYR A 8 -5.516 -5.880 2.634 1.00 0.00 C ATOM 116 OH TYR A 8 -4.509 -6.807 2.800 1.00 0.00 O ATOM 0 H TYR A 8 -10.055 -1.294 1.055 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.435 -1.191 2.425 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.193 -2.823 3.037 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.375 -3.327 1.369 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.835 -3.121 4.122 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.047 -5.089 0.501 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.030 -4.791 4.427 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.237 -6.756 0.802 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.531 -7.450 2.061 1.00 0.00 H new ATOM 126 N LEU A 9 -7.661 -2.036 -0.742 1.00 0.00 N ATOM 127 CA LEU A 9 -6.820 -2.261 -1.961 1.00 0.00 C ATOM 128 C LEU A 9 -5.813 -1.120 -2.129 1.00 0.00 C ATOM 129 O LEU A 9 -4.660 -1.345 -2.446 1.00 0.00 O ATOM 130 CB LEU A 9 -7.807 -2.284 -3.135 1.00 0.00 C ATOM 131 CG LEU A 9 -8.305 -3.714 -3.369 1.00 0.00 C ATOM 132 CD1 LEU A 9 -9.296 -3.725 -4.534 1.00 0.00 C ATOM 133 CD2 LEU A 9 -7.119 -4.625 -3.704 1.00 0.00 C ATOM 0 H LEU A 9 -8.667 -2.016 -0.911 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.246 -3.185 -1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.650 -1.626 -2.926 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.323 -1.906 -4.036 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.797 -4.076 -2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.650 -4.742 -4.701 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.142 -3.080 -4.298 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.802 -3.361 -5.435 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.476 -5.641 -3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.625 -4.262 -4.605 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.411 -4.620 -2.875 1.00 0.00 H new ATOM 145 N TRP A 10 -6.237 0.105 -1.907 1.00 0.00 N ATOM 146 CA TRP A 10 -5.298 1.261 -2.041 1.00 0.00 C ATOM 147 C TRP A 10 -4.117 1.078 -1.080 1.00 0.00 C ATOM 148 O TRP A 10 -2.975 1.298 -1.441 1.00 0.00 O ATOM 149 CB TRP A 10 -6.122 2.501 -1.669 1.00 0.00 C ATOM 150 CG TRP A 10 -5.255 3.725 -1.710 1.00 0.00 C ATOM 151 CD1 TRP A 10 -5.336 4.759 -0.842 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.181 4.059 -2.642 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.385 5.705 -1.181 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.649 5.319 -2.283 1.00 0.00 C ATOM 155 CE3 TRP A 10 -3.625 3.398 -3.753 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -2.602 5.903 -2.997 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -2.571 3.984 -4.474 1.00 0.00 C ATOM 158 CH2 TRP A 10 -2.061 5.233 -4.098 1.00 0.00 C ATOM 0 H TRP A 10 -7.190 0.350 -1.640 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.884 1.349 -3.046 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.957 2.614 -2.360 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.547 2.380 -0.673 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.030 4.834 -0.018 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.245 6.581 -0.678 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.011 2.435 -4.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.212 6.866 -2.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.151 3.467 -5.324 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.251 5.678 -4.658 1.00 0.00 H new ATOM 169 N GLN A 11 -4.382 0.660 0.135 1.00 0.00 N ATOM 170 CA GLN A 11 -3.271 0.444 1.111 1.00 0.00 C ATOM 171 C GLN A 11 -2.325 -0.638 0.576 1.00 0.00 C ATOM 172 O GLN A 11 -1.122 -0.485 0.612 1.00 0.00 O ATOM 173 CB GLN A 11 -3.944 -0.017 2.410 1.00 0.00 C ATOM 174 CG GLN A 11 -3.875 1.107 3.449 1.00 0.00 C ATOM 175 CD GLN A 11 -5.216 1.843 3.499 1.00 0.00 C ATOM 176 OE1 GLN A 11 -5.538 2.604 2.607 1.00 0.00 O ATOM 177 NE2 GLN A 11 -6.019 1.649 4.511 1.00 0.00 N ATOM 0 H GLN A 11 -5.317 0.460 0.491 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.680 1.345 1.273 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.983 -0.286 2.218 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.449 -0.910 2.791 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.638 0.695 4.430 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.076 1.803 3.194 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.750 1.011 5.260 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.915 2.136 4.552 1.00 0.00 H new ATOM 186 N ARG A 12 -2.869 -1.718 0.061 1.00 0.00 N ATOM 187 CA ARG A 12 -2.012 -2.812 -0.503 1.00 0.00 C ATOM 188 C ARG A 12 -1.057 -2.243 -1.561 1.00 0.00 C ATOM 189 O ARG A 12 0.093 -2.633 -1.648 1.00 0.00 O ATOM 190 CB ARG A 12 -2.993 -3.795 -1.155 1.00 0.00 C ATOM 191 CG ARG A 12 -3.268 -4.965 -0.204 1.00 0.00 C ATOM 192 CD ARG A 12 -2.392 -6.164 -0.589 1.00 0.00 C ATOM 193 NE ARG A 12 -2.906 -6.621 -1.915 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.118 -7.261 -2.738 1.00 0.00 C ATOM 195 NH1 ARG A 12 -1.168 -6.620 -3.365 1.00 0.00 N ATOM 196 NH2 ARG A 12 -2.284 -8.544 -2.934 1.00 0.00 N ATOM 0 H ARG A 12 -3.873 -1.889 0.007 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.401 -3.289 0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.925 -3.285 -1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.580 -4.167 -2.093 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.061 -4.667 0.824 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.321 -5.243 -0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.342 -5.879 -0.652 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.463 -6.958 0.155 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.873 -6.433 -2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.041 -5.620 -3.212 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.553 -7.120 -4.007 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.027 -9.043 -2.445 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.670 -9.045 -3.576 1.00 0.00 H new ATOM 210 N TRP A 13 -1.537 -1.319 -2.362 1.00 0.00 N ATOM 211 CA TRP A 13 -0.680 -0.700 -3.422 1.00 0.00 C ATOM 212 C TRP A 13 0.574 -0.079 -2.795 1.00 0.00 C ATOM 213 O TRP A 13 1.690 -0.450 -3.109 1.00 0.00 O ATOM 214 CB TRP A 13 -1.554 0.399 -4.043 1.00 0.00 C ATOM 215 CG TRP A 13 -1.461 0.372 -5.537 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.403 0.867 -6.365 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.400 -0.151 -6.393 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.999 0.678 -7.675 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.769 0.054 -7.744 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.832 -0.779 -6.134 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.052 -0.350 -8.797 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.661 -1.186 -7.190 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.271 -0.971 -8.520 1.00 0.00 C ATOM 0 H TRP A 13 -2.493 -0.966 -2.325 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.345 -1.431 -4.158 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.591 0.262 -3.736 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.238 1.374 -3.672 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.325 1.336 -6.055 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.543 0.964 -8.489 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.142 -0.949 -5.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.253 -0.183 -9.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.604 -1.667 -6.978 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.913 -1.286 -9.329 1.00 0.00 H new ATOM 234 N GLU A 14 0.391 0.866 -1.912 1.00 0.00 N ATOM 235 CA GLU A 14 1.557 1.531 -1.257 1.00 0.00 C ATOM 236 C GLU A 14 2.264 0.561 -0.302 1.00 0.00 C ATOM 237 O GLU A 14 3.469 0.612 -0.149 1.00 0.00 O ATOM 238 CB GLU A 14 0.960 2.711 -0.494 1.00 0.00 C ATOM 239 CG GLU A 14 0.314 3.682 -1.489 1.00 0.00 C ATOM 240 CD GLU A 14 0.558 5.123 -1.032 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.699 5.558 -1.083 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.400 5.766 -0.638 1.00 0.00 O ATOM 0 H GLU A 14 -0.522 1.209 -1.614 1.00 0.00 H new ATOM 0 HA GLU A 14 2.307 1.853 -1.979 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.218 2.358 0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.736 3.220 0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.731 3.530 -2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.756 3.488 -1.559 1.00 0.00 H new ATOM 249 N ASN A 15 1.529 -0.324 0.332 1.00 0.00 N ATOM 250 CA ASN A 15 2.168 -1.304 1.267 1.00 0.00 C ATOM 251 C ASN A 15 3.320 -2.024 0.558 1.00 0.00 C ATOM 252 O ASN A 15 4.389 -2.186 1.109 1.00 0.00 O ATOM 253 CB ASN A 15 1.063 -2.298 1.643 1.00 0.00 C ATOM 254 CG ASN A 15 1.394 -2.947 2.988 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.721 -2.709 3.970 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.409 -3.763 3.076 1.00 0.00 N ATOM 0 H ASN A 15 0.517 -0.409 0.242 1.00 0.00 H new ATOM 0 HA ASN A 15 2.583 -0.818 2.150 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.103 -1.785 1.701 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.970 -3.063 0.872 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.636 -4.200 3.969 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.975 -3.964 2.252 1.00 0.00 H new ATOM 263 N TRP A 16 3.111 -2.437 -0.672 1.00 0.00 N ATOM 264 CA TRP A 16 4.199 -3.126 -1.433 1.00 0.00 C ATOM 265 C TRP A 16 5.297 -2.109 -1.778 1.00 0.00 C ATOM 266 O TRP A 16 6.474 -2.374 -1.613 1.00 0.00 O ATOM 267 CB TRP A 16 3.525 -3.665 -2.706 1.00 0.00 C ATOM 268 CG TRP A 16 4.542 -3.818 -3.798 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.344 -4.893 -3.970 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.881 -2.879 -4.861 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.154 -4.675 -5.070 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.906 -3.448 -5.654 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.404 -1.603 -5.213 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.438 -2.775 -6.754 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.937 -0.923 -6.319 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.953 -1.508 -7.089 1.00 0.00 C ATOM 0 H TRP A 16 2.233 -2.326 -1.179 1.00 0.00 H new ATOM 0 HA TRP A 16 4.668 -3.930 -0.867 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.054 -4.626 -2.499 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.735 -2.985 -3.025 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.351 -5.777 -3.350 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.850 -5.340 -5.409 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.622 -1.143 -4.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.220 -3.230 -7.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.563 0.056 -6.579 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.360 -0.980 -7.939 1.00 0.00 H new ATOM 287 N PHE A 17 4.909 -0.949 -2.251 1.00 0.00 N ATOM 288 CA PHE A 17 5.913 0.098 -2.606 1.00 0.00 C ATOM 289 C PHE A 17 6.751 0.450 -1.374 1.00 0.00 C ATOM 290 O PHE A 17 7.962 0.479 -1.431 1.00 0.00 O ATOM 291 CB PHE A 17 5.091 1.306 -3.066 1.00 0.00 C ATOM 292 CG PHE A 17 6.021 2.405 -3.525 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.707 2.281 -4.740 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.200 3.546 -2.734 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.571 3.297 -5.163 1.00 0.00 C ATOM 296 CE2 PHE A 17 7.064 4.563 -3.157 1.00 0.00 C ATOM 297 CZ PHE A 17 7.749 4.438 -4.371 1.00 0.00 C ATOM 0 H PHE A 17 3.936 -0.683 -2.406 1.00 0.00 H new ATOM 0 HA PHE A 17 6.604 -0.234 -3.381 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.424 1.017 -3.878 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.463 1.664 -2.250 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.569 1.401 -5.350 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.671 3.642 -1.797 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.100 3.201 -6.100 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.202 5.443 -2.547 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.416 5.222 -4.697 1.00 0.00 H new ATOM 307 N TRP A 18 6.113 0.705 -0.259 1.00 0.00 N ATOM 308 CA TRP A 18 6.874 1.044 0.982 1.00 0.00 C ATOM 309 C TRP A 18 7.664 -0.179 1.464 1.00 0.00 C ATOM 310 O TRP A 18 8.747 -0.051 1.997 1.00 0.00 O ATOM 311 CB TRP A 18 5.817 1.446 2.019 1.00 0.00 C ATOM 312 CG TRP A 18 5.140 2.716 1.595 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.815 2.954 1.705 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.723 3.917 1.003 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.543 4.218 1.215 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.685 4.852 0.772 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.035 4.284 0.645 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.940 6.102 0.207 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.293 5.541 0.078 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.248 6.449 -0.140 1.00 0.00 C ATOM 0 H TRP A 18 5.098 0.693 -0.155 1.00 0.00 H new ATOM 0 HA TRP A 18 7.593 1.846 0.814 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.080 0.650 2.127 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.285 1.582 2.994 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.086 2.268 2.110 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.611 4.631 1.185 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.848 3.593 0.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.131 6.797 0.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.303 5.811 -0.192 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.454 7.416 -0.576 1.00 0.00 H new ATOM 331 N ASN A 19 7.132 -1.365 1.274 1.00 0.00 N ATOM 332 CA ASN A 19 7.858 -2.597 1.718 1.00 0.00 C ATOM 333 C ASN A 19 9.166 -2.765 0.931 1.00 0.00 C ATOM 334 O ASN A 19 10.199 -3.060 1.499 1.00 0.00 O ATOM 335 CB ASN A 19 6.901 -3.758 1.425 1.00 0.00 C ATOM 336 CG ASN A 19 7.436 -5.040 2.066 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.271 -5.714 1.496 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.989 -5.407 3.238 1.00 0.00 N ATOM 0 H ASN A 19 6.228 -1.532 0.831 1.00 0.00 H new ATOM 0 HA ASN A 19 8.130 -2.551 2.773 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.909 -3.531 1.815 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.797 -3.894 0.348 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.341 -6.259 3.674 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.288 -4.841 3.717 1.00 0.00 H new ATOM 345 N VAL A 20 9.132 -2.585 -0.368 1.00 0.00 N ATOM 346 CA VAL A 20 10.384 -2.744 -1.182 1.00 0.00 C ATOM 347 C VAL A 20 11.209 -1.443 -1.198 1.00 0.00 C ATOM 348 O VAL A 20 12.407 -1.476 -1.396 1.00 0.00 O ATOM 349 CB VAL A 20 9.924 -3.118 -2.602 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.103 -4.411 -2.558 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.068 -1.993 -3.199 1.00 0.00 C ATOM 0 H VAL A 20 8.298 -2.336 -0.899 1.00 0.00 H new ATOM 0 HA VAL A 20 11.032 -3.511 -0.758 1.00 0.00 H new ATOM 0 HB VAL A 20 10.806 -3.265 -3.226 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.780 -4.671 -3.566 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.715 -5.217 -2.154 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.229 -4.266 -1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.750 -2.272 -4.204 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.191 -1.832 -2.572 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.654 -1.075 -3.246 1.00 0.00 H new ATOM 361 N THR A 21 10.587 -0.304 -0.991 1.00 0.00 N ATOM 362 CA THR A 21 11.357 0.982 -0.998 1.00 0.00 C ATOM 363 C THR A 21 11.979 1.242 0.379 1.00 0.00 C ATOM 364 O THR A 21 13.104 1.691 0.483 1.00 0.00 O ATOM 365 CB THR A 21 10.335 2.071 -1.351 1.00 0.00 C ATOM 366 OG1 THR A 21 9.832 1.843 -2.661 1.00 0.00 O ATOM 367 CG2 THR A 21 11.003 3.448 -1.300 1.00 0.00 C ATOM 0 H THR A 21 9.586 -0.210 -0.819 1.00 0.00 H new ATOM 0 HA THR A 21 12.179 0.959 -1.713 1.00 0.00 H new ATOM 0 HB THR A 21 9.517 2.039 -0.631 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.973 1.374 -2.605 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.272 4.217 -1.552 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.388 3.628 -0.297 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.825 3.481 -2.016 1.00 0.00 H new ATOM 375 N LEU A 22 11.257 0.963 1.431 1.00 0.00 N ATOM 376 CA LEU A 22 11.806 1.194 2.807 1.00 0.00 C ATOM 377 C LEU A 22 12.394 -0.100 3.384 1.00 0.00 C ATOM 378 O LEU A 22 13.219 -0.061 4.275 1.00 0.00 O ATOM 379 CB LEU A 22 10.615 1.663 3.652 1.00 0.00 C ATOM 380 CG LEU A 22 10.019 2.942 3.058 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.539 3.036 3.434 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.761 4.160 3.615 1.00 0.00 C ATOM 0 H LEU A 22 10.310 0.585 1.401 1.00 0.00 H new ATOM 0 HA LEU A 22 12.612 1.928 2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.856 0.882 3.689 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.936 1.844 4.678 1.00 0.00 H new ATOM 0 HG LEU A 22 10.121 2.919 1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.113 3.946 3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.008 2.170 3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.440 3.059 4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.336 5.070 3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.660 4.183 4.700 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.816 4.095 3.351 1.00 0.00 H new