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= -0.0058 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= -0.0598 X(o=-0.06,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.182 K(o=-0.18,f=-1.3!) USER MOD Single : A 21 THR OG1 : rot 106:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.078 -1.213 -1.942 1.00 0.00 N ATOM 81 CA ASN A 6 -11.104 -0.335 -2.664 1.00 0.00 C ATOM 82 C ASN A 6 -10.181 0.367 -1.661 1.00 0.00 C ATOM 83 O ASN A 6 -9.009 0.560 -1.924 1.00 0.00 O ATOM 84 CB ASN A 6 -11.955 0.686 -3.423 1.00 0.00 C ATOM 85 CG ASN A 6 -11.467 0.772 -4.871 1.00 0.00 C ATOM 86 OD1 ASN A 6 -12.001 0.116 -5.742 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.466 1.556 -5.167 1.00 0.00 N ATOM 0 HA ASN A 6 -10.466 -0.903 -3.340 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -13.005 0.393 -3.397 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.885 1.663 -2.945 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.133 1.617 -6.129 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.017 2.108 -4.436 1.00 0.00 H new ATOM 94 N SER A 7 -10.695 0.734 -0.507 1.00 0.00 N ATOM 95 CA SER A 7 -9.835 1.402 0.521 1.00 0.00 C ATOM 96 C SER A 7 -8.683 0.466 0.901 1.00 0.00 C ATOM 97 O SER A 7 -7.529 0.853 0.904 1.00 0.00 O ATOM 98 CB SER A 7 -10.751 1.651 1.724 1.00 0.00 C ATOM 99 OG SER A 7 -11.486 0.466 2.017 1.00 0.00 O ATOM 0 H SER A 7 -11.669 0.599 -0.236 1.00 0.00 H new ATOM 0 HA SER A 7 -9.398 2.333 0.160 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.159 1.947 2.590 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.435 2.472 1.509 1.00 0.00 H new ATOM 0 HG SER A 7 -12.070 0.626 2.787 1.00 0.00 H new ATOM 105 N TYR A 8 -8.994 -0.775 1.195 1.00 0.00 N ATOM 106 CA TYR A 8 -7.927 -1.759 1.546 1.00 0.00 C ATOM 107 C TYR A 8 -7.051 -2.017 0.311 1.00 0.00 C ATOM 108 O TYR A 8 -5.848 -2.162 0.415 1.00 0.00 O ATOM 109 CB TYR A 8 -8.678 -3.031 1.971 1.00 0.00 C ATOM 110 CG TYR A 8 -7.766 -4.233 1.860 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.738 -4.421 2.790 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.947 -5.153 0.821 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.891 -5.530 2.683 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.100 -6.261 0.712 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.073 -6.449 1.644 1.00 0.00 C ATOM 116 OH TYR A 8 -5.235 -7.540 1.536 1.00 0.00 O ATOM 0 H TYR A 8 -9.944 -1.147 1.206 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.268 -1.408 2.340 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.034 -2.928 2.996 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.557 -3.172 1.342 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.598 -3.710 3.591 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.741 -5.008 0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.098 -5.676 3.401 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.238 -6.970 -0.090 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.498 -8.079 0.761 1.00 0.00 H new ATOM 126 N LEU A 9 -7.655 -2.064 -0.857 1.00 0.00 N ATOM 127 CA LEU A 9 -6.871 -2.299 -2.110 1.00 0.00 C ATOM 128 C LEU A 9 -5.810 -1.204 -2.277 1.00 0.00 C ATOM 129 O LEU A 9 -4.663 -1.483 -2.579 1.00 0.00 O ATOM 130 CB LEU A 9 -7.900 -2.235 -3.245 1.00 0.00 C ATOM 131 CG LEU A 9 -8.442 -3.639 -3.530 1.00 0.00 C ATOM 132 CD1 LEU A 9 -9.588 -3.549 -4.541 1.00 0.00 C ATOM 133 CD2 LEU A 9 -7.325 -4.516 -4.106 1.00 0.00 C ATOM 0 H LEU A 9 -8.659 -1.949 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.345 -3.253 -2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.717 -1.568 -2.971 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.440 -1.823 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.807 -4.079 -2.602 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.974 -4.548 -4.744 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.385 -2.928 -4.133 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.222 -3.106 -5.467 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.714 -5.514 -4.308 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.958 -4.075 -5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.508 -4.583 -3.388 1.00 0.00 H new ATOM 145 N TRP A 10 -6.183 0.036 -2.060 1.00 0.00 N ATOM 146 CA TRP A 10 -5.196 1.154 -2.182 1.00 0.00 C ATOM 147 C TRP A 10 -4.089 0.972 -1.135 1.00 0.00 C ATOM 148 O TRP A 10 -2.917 1.094 -1.435 1.00 0.00 O ATOM 149 CB TRP A 10 -6.001 2.436 -1.918 1.00 0.00 C ATOM 150 CG TRP A 10 -5.082 3.537 -1.479 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.264 4.240 -2.296 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.868 4.060 -0.136 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.562 5.162 -1.539 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.902 5.090 -0.202 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.415 3.744 1.121 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.491 5.782 0.938 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.005 4.439 2.270 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.045 5.455 2.178 1.00 0.00 C ATOM 0 H TRP A 10 -7.128 0.321 -1.804 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.714 1.187 -3.159 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.533 2.734 -2.822 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.753 2.252 -1.151 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.174 4.104 -3.364 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.878 5.815 -1.921 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.155 2.962 1.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.750 6.564 0.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.432 4.189 3.230 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.733 5.985 3.066 1.00 0.00 H new ATOM 169 N GLN A 11 -4.456 0.673 0.088 1.00 0.00 N ATOM 170 CA GLN A 11 -3.429 0.472 1.156 1.00 0.00 C ATOM 171 C GLN A 11 -2.440 -0.622 0.734 1.00 0.00 C ATOM 172 O GLN A 11 -1.250 -0.511 0.955 1.00 0.00 O ATOM 173 CB GLN A 11 -4.217 0.036 2.397 1.00 0.00 C ATOM 174 CG GLN A 11 -4.217 1.164 3.431 1.00 0.00 C ATOM 175 CD GLN A 11 -3.484 0.700 4.693 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.437 1.218 5.025 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.991 -0.262 5.415 1.00 0.00 N ATOM 0 H GLN A 11 -5.423 0.560 0.392 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.848 1.375 1.344 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.241 -0.216 2.120 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.772 -0.862 2.825 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.731 2.049 3.020 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.241 1.447 3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.870 -0.698 5.138 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.508 -0.577 6.256 1.00 0.00 H new ATOM 186 N ARG A 12 -2.931 -1.673 0.117 1.00 0.00 N ATOM 187 CA ARG A 12 -2.034 -2.780 -0.339 1.00 0.00 C ATOM 188 C ARG A 12 -1.050 -2.268 -1.402 1.00 0.00 C ATOM 189 O ARG A 12 0.110 -2.636 -1.408 1.00 0.00 O ATOM 190 CB ARG A 12 -2.975 -3.829 -0.940 1.00 0.00 C ATOM 191 CG ARG A 12 -2.243 -5.169 -1.067 1.00 0.00 C ATOM 192 CD ARG A 12 -3.196 -6.222 -1.643 1.00 0.00 C ATOM 193 NE ARG A 12 -3.098 -6.068 -3.126 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.866 -7.110 -3.879 1.00 0.00 C ATOM 195 NH1 ARG A 12 -1.677 -7.655 -3.893 1.00 0.00 N ATOM 196 NH2 ARG A 12 -3.824 -7.604 -4.618 1.00 0.00 N ATOM 0 H ARG A 12 -3.920 -1.810 -0.090 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.435 -3.186 0.476 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.857 -3.944 -0.310 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.324 -3.500 -1.919 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.372 -5.059 -1.713 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.878 -5.489 -0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.908 -7.226 -1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.217 -6.061 -1.297 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.212 -5.148 -3.551 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.931 -7.266 -3.316 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.496 -8.469 -4.481 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.750 -7.176 -4.606 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.646 -8.417 -5.207 1.00 0.00 H new ATOM 210 N TRP A 13 -1.506 -1.422 -2.298 1.00 0.00 N ATOM 211 CA TRP A 13 -0.596 -0.883 -3.359 1.00 0.00 C ATOM 212 C TRP A 13 0.547 -0.087 -2.707 1.00 0.00 C ATOM 213 O TRP A 13 1.701 -0.253 -3.053 1.00 0.00 O ATOM 214 CB TRP A 13 -1.499 -0.007 -4.260 1.00 0.00 C ATOM 215 CG TRP A 13 -1.022 1.416 -4.310 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.691 2.474 -3.798 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.200 1.954 -4.899 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.961 3.624 -4.032 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.214 3.355 -4.707 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.286 1.367 -5.572 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.267 4.147 -5.167 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.349 2.161 -6.037 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.339 3.547 -5.834 1.00 0.00 C ATOM 0 H TRP A 13 -2.467 -1.083 -2.340 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.114 -1.662 -3.951 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.517 -0.420 -5.268 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.522 -0.035 -3.886 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.642 2.428 -3.289 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.254 4.557 -3.742 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.304 0.299 -5.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.254 5.215 -5.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.178 1.700 -6.554 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.159 4.152 -6.193 1.00 0.00 H new ATOM 234 N GLU A 14 0.238 0.759 -1.759 1.00 0.00 N ATOM 235 CA GLU A 14 1.311 1.546 -1.080 1.00 0.00 C ATOM 236 C GLU A 14 2.117 0.630 -0.155 1.00 0.00 C ATOM 237 O GLU A 14 3.328 0.734 -0.066 1.00 0.00 O ATOM 238 CB GLU A 14 0.576 2.622 -0.279 1.00 0.00 C ATOM 239 CG GLU A 14 0.293 3.821 -1.186 1.00 0.00 C ATOM 240 CD GLU A 14 0.401 5.118 -0.381 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.482 5.403 0.109 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.599 5.807 -0.271 1.00 0.00 O ATOM 0 H GLU A 14 -0.709 0.939 -1.426 1.00 0.00 H new ATOM 0 HA GLU A 14 2.015 1.988 -1.785 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.358 2.223 0.117 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.179 2.931 0.575 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.001 3.837 -2.015 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.703 3.733 -1.620 1.00 0.00 H new ATOM 249 N ASN A 15 1.453 -0.280 0.520 1.00 0.00 N ATOM 250 CA ASN A 15 2.168 -1.226 1.431 1.00 0.00 C ATOM 251 C ASN A 15 3.293 -1.935 0.667 1.00 0.00 C ATOM 252 O ASN A 15 4.392 -2.077 1.166 1.00 0.00 O ATOM 253 CB ASN A 15 1.103 -2.230 1.885 1.00 0.00 C ATOM 254 CG ASN A 15 1.571 -2.931 3.161 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.083 -2.648 4.236 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.503 -3.841 3.088 1.00 0.00 N ATOM 0 H ASN A 15 0.442 -0.407 0.477 1.00 0.00 H new ATOM 0 HA ASN A 15 2.628 -0.719 2.279 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.158 -1.717 2.065 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.922 -2.964 1.100 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.821 -4.314 3.934 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.913 -4.079 2.185 1.00 0.00 H new ATOM 263 N TRP A 16 3.031 -2.363 -0.546 1.00 0.00 N ATOM 264 CA TRP A 16 4.093 -3.044 -1.352 1.00 0.00 C ATOM 265 C TRP A 16 5.154 -2.014 -1.767 1.00 0.00 C ATOM 266 O TRP A 16 6.341 -2.259 -1.661 1.00 0.00 O ATOM 267 CB TRP A 16 3.369 -3.622 -2.580 1.00 0.00 C ATOM 268 CG TRP A 16 4.324 -3.735 -3.731 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.282 -4.682 -3.859 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.436 -2.880 -4.904 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.970 -4.465 -5.038 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.486 -3.366 -5.717 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.734 -1.740 -5.338 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.829 -2.744 -6.919 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.076 -1.113 -6.547 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.122 -1.614 -7.335 1.00 0.00 C ATOM 0 H TRP A 16 2.128 -2.270 -1.012 1.00 0.00 H new ATOM 0 HA TRP A 16 4.606 -3.829 -0.797 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.956 -4.602 -2.341 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.531 -2.981 -2.854 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.477 -5.477 -3.155 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.741 -5.046 -5.366 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.928 -1.345 -4.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.635 -3.134 -7.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.530 -0.240 -6.872 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.381 -1.126 -8.263 1.00 0.00 H new ATOM 287 N PHE A 17 4.726 -0.862 -2.230 1.00 0.00 N ATOM 288 CA PHE A 17 5.697 0.197 -2.644 1.00 0.00 C ATOM 289 C PHE A 17 6.645 0.511 -1.480 1.00 0.00 C ATOM 290 O PHE A 17 7.846 0.592 -1.652 1.00 0.00 O ATOM 291 CB PHE A 17 4.832 1.416 -2.987 1.00 0.00 C ATOM 292 CG PHE A 17 5.716 2.560 -3.428 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.229 2.587 -4.730 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.021 3.593 -2.533 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.047 3.647 -5.138 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.840 4.652 -2.940 1.00 0.00 C ATOM 297 CZ PHE A 17 7.353 4.680 -4.242 1.00 0.00 C ATOM 0 H PHE A 17 3.743 -0.611 -2.338 1.00 0.00 H new ATOM 0 HA PHE A 17 6.316 -0.106 -3.488 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.127 1.163 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.243 1.712 -2.119 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.994 1.790 -5.420 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.624 3.572 -1.529 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.442 3.669 -6.143 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.076 5.448 -2.249 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.985 5.498 -4.556 1.00 0.00 H new ATOM 307 N TRP A 18 6.108 0.673 -0.295 1.00 0.00 N ATOM 308 CA TRP A 18 6.972 0.966 0.889 1.00 0.00 C ATOM 309 C TRP A 18 7.746 -0.294 1.297 1.00 0.00 C ATOM 310 O TRP A 18 8.885 -0.215 1.704 1.00 0.00 O ATOM 311 CB TRP A 18 6.011 1.392 2.003 1.00 0.00 C ATOM 312 CG TRP A 18 5.428 2.734 1.682 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.106 3.016 1.651 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.119 3.975 1.348 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.939 4.347 1.315 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.150 4.980 1.118 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.476 4.320 1.221 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.515 6.283 0.777 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.848 5.631 0.876 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.868 6.610 0.655 1.00 0.00 C ATOM 0 H TRP A 18 5.109 0.615 -0.098 1.00 0.00 H new ATOM 0 HA TRP A 18 7.708 1.742 0.678 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.215 0.655 2.111 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.539 1.433 2.956 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.310 2.316 1.855 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.032 4.805 1.224 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.238 3.573 1.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.757 7.034 0.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.893 5.886 0.781 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.159 7.616 0.391 1.00 0.00 H new ATOM 331 N ASN A 19 7.134 -1.453 1.185 1.00 0.00 N ATOM 332 CA ASN A 19 7.837 -2.725 1.562 1.00 0.00 C ATOM 333 C ASN A 19 9.174 -2.845 0.819 1.00 0.00 C ATOM 334 O ASN A 19 10.177 -3.219 1.395 1.00 0.00 O ATOM 335 CB ASN A 19 6.894 -3.857 1.130 1.00 0.00 C ATOM 336 CG ASN A 19 6.426 -4.648 2.357 1.00 0.00 C ATOM 337 OD1 ASN A 19 7.141 -4.765 3.333 1.00 0.00 O ATOM 338 ND2 ASN A 19 5.245 -5.205 2.346 1.00 0.00 N ATOM 0 H ASN A 19 6.178 -1.573 0.849 1.00 0.00 H new ATOM 0 HA ASN A 19 8.058 -2.758 2.629 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.034 -3.444 0.604 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.405 -4.521 0.433 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.924 -5.737 3.155 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.643 -5.108 1.528 1.00 0.00 H new ATOM 345 N VAL A 20 9.194 -2.534 -0.456 1.00 0.00 N ATOM 346 CA VAL A 20 10.468 -2.634 -1.238 1.00 0.00 C ATOM 347 C VAL A 20 11.314 -1.358 -1.075 1.00 0.00 C ATOM 348 O VAL A 20 12.525 -1.399 -1.173 1.00 0.00 O ATOM 349 CB VAL A 20 10.053 -2.837 -2.707 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.198 -4.103 -2.834 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.245 -1.632 -3.208 1.00 0.00 C ATOM 0 H VAL A 20 8.384 -2.216 -0.988 1.00 0.00 H new ATOM 0 HA VAL A 20 11.085 -3.460 -0.885 1.00 0.00 H new ATOM 0 HB VAL A 20 10.955 -2.938 -3.310 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.907 -4.242 -3.875 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.774 -4.966 -2.500 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.305 -4.002 -2.218 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.960 -1.792 -4.248 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.348 -1.517 -2.599 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.852 -0.730 -3.133 1.00 0.00 H new ATOM 361 N THR A 21 10.689 -0.230 -0.827 1.00 0.00 N ATOM 362 CA THR A 21 11.465 1.042 -0.659 1.00 0.00 C ATOM 363 C THR A 21 12.055 1.142 0.757 1.00 0.00 C ATOM 364 O THR A 21 13.039 1.823 0.975 1.00 0.00 O ATOM 365 CB THR A 21 10.451 2.168 -0.905 1.00 0.00 C ATOM 366 OG1 THR A 21 9.914 2.046 -2.216 1.00 0.00 O ATOM 367 CG2 THR A 21 11.141 3.527 -0.766 1.00 0.00 C ATOM 0 H THR A 21 9.678 -0.135 -0.734 1.00 0.00 H new ATOM 0 HA THR A 21 12.308 1.095 -1.348 1.00 0.00 H new ATOM 0 HB THR A 21 9.648 2.093 -0.171 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.997 1.704 -2.163 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.417 4.322 -0.942 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.552 3.625 0.239 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.947 3.602 -1.496 1.00 0.00 H new ATOM 375 N LEU A 22 11.463 0.475 1.716 1.00 0.00 N ATOM 376 CA LEU A 22 11.987 0.538 3.119 1.00 0.00 C ATOM 377 C LEU A 22 12.925 -0.642 3.420 1.00 0.00 C ATOM 378 O LEU A 22 13.490 -0.723 4.494 1.00 0.00 O ATOM 379 CB LEU A 22 10.748 0.463 4.014 1.00 0.00 C ATOM 380 CG LEU A 22 9.874 1.706 3.811 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.560 1.535 4.576 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.607 2.945 4.335 1.00 0.00 C ATOM 0 H LEU A 22 10.638 -0.112 1.590 1.00 0.00 H new ATOM 0 HA LEU A 22 12.567 1.446 3.283 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.176 -0.435 3.781 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.049 0.387 5.059 1.00 0.00 H new ATOM 0 HG LEU A 22 9.667 1.830 2.748 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.938 2.418 4.432 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.034 0.656 4.204 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.771 1.409 5.638 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.982 3.826 4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.817 2.821 5.397 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.544 3.070 3.792 1.00 0.00 H new