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=-0.00685 X(o=-0.0069,f=-0.19) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0149 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.0558 X(o=-0.056,f=-0.31) USER MOD Single : A 15 ASN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 21 THR OG1 : rot -91:sc= -0.15 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.003 -0.691 -2.078 1.00 0.00 N ATOM 81 CA ASN A 6 -10.926 0.172 -2.664 1.00 0.00 C ATOM 82 C ASN A 6 -9.950 0.625 -1.573 1.00 0.00 C ATOM 83 O ASN A 6 -8.754 0.635 -1.781 1.00 0.00 O ATOM 84 CB ASN A 6 -11.655 1.381 -3.263 1.00 0.00 C ATOM 85 CG ASN A 6 -11.635 1.295 -4.793 1.00 0.00 C ATOM 86 OD1 ASN A 6 -11.818 0.234 -5.357 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.424 2.377 -5.495 1.00 0.00 N ATOM 0 HA ASN A 6 -10.341 -0.362 -3.413 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.684 1.410 -2.905 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.177 2.304 -2.935 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.413 2.330 -6.514 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.270 3.269 -5.024 1.00 0.00 H new ATOM 94 N SER A 7 -10.446 0.994 -0.414 1.00 0.00 N ATOM 95 CA SER A 7 -9.533 1.437 0.689 1.00 0.00 C ATOM 96 C SER A 7 -8.528 0.323 1.006 1.00 0.00 C ATOM 97 O SER A 7 -7.333 0.546 1.039 1.00 0.00 O ATOM 98 CB SER A 7 -10.441 1.705 1.895 1.00 0.00 C ATOM 99 OG SER A 7 -11.385 0.649 2.029 1.00 0.00 O ATOM 0 H SER A 7 -11.440 1.007 -0.185 1.00 0.00 H new ATOM 0 HA SER A 7 -8.961 2.325 0.419 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.842 1.788 2.802 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.960 2.655 1.768 1.00 0.00 H new ATOM 0 HG SER A 7 -11.962 0.823 2.802 1.00 0.00 H new ATOM 105 N TYR A 8 -9.010 -0.878 1.218 1.00 0.00 N ATOM 106 CA TYR A 8 -8.092 -2.022 1.511 1.00 0.00 C ATOM 107 C TYR A 8 -7.172 -2.262 0.303 1.00 0.00 C ATOM 108 O TYR A 8 -5.978 -2.446 0.448 1.00 0.00 O ATOM 109 CB TYR A 8 -9.029 -3.220 1.756 1.00 0.00 C ATOM 110 CG TYR A 8 -8.331 -4.523 1.424 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.135 -4.864 2.068 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.886 -5.390 0.476 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.494 -6.069 1.762 1.00 0.00 C ATOM 114 CE2 TYR A 8 -8.245 -6.596 0.171 1.00 0.00 C ATOM 115 CZ TYR A 8 -7.050 -6.936 0.814 1.00 0.00 C ATOM 116 OH TYR A 8 -6.418 -8.126 0.513 1.00 0.00 O ATOM 0 H TYR A 8 -10.002 -1.115 1.201 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.442 -1.846 2.368 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.351 -3.229 2.797 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.926 -3.117 1.146 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.707 -4.196 2.801 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.809 -5.128 -0.020 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.570 -6.330 2.257 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.673 -7.265 -0.561 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.936 -8.610 -0.164 1.00 0.00 H new ATOM 126 N LEU A 9 -7.731 -2.253 -0.883 1.00 0.00 N ATOM 127 CA LEU A 9 -6.911 -2.472 -2.117 1.00 0.00 C ATOM 128 C LEU A 9 -5.867 -1.358 -2.268 1.00 0.00 C ATOM 129 O LEU A 9 -4.710 -1.617 -2.545 1.00 0.00 O ATOM 130 CB LEU A 9 -7.923 -2.430 -3.271 1.00 0.00 C ATOM 131 CG LEU A 9 -8.238 -3.854 -3.750 1.00 0.00 C ATOM 132 CD1 LEU A 9 -8.504 -4.767 -2.552 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.484 -3.822 -4.634 1.00 0.00 C ATOM 0 H LEU A 9 -8.726 -2.103 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.361 -3.413 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.839 -1.937 -2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.521 -1.841 -4.096 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.386 -4.236 -4.312 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.726 -5.774 -2.904 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.622 -4.793 -1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.353 -4.385 -1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.713 -4.831 -4.977 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.326 -3.434 -4.061 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.303 -3.178 -5.495 1.00 0.00 H new ATOM 145 N TRP A 10 -6.268 -0.122 -2.082 1.00 0.00 N ATOM 146 CA TRP A 10 -5.306 1.017 -2.203 1.00 0.00 C ATOM 147 C TRP A 10 -4.198 0.880 -1.149 1.00 0.00 C ATOM 148 O TRP A 10 -3.026 0.975 -1.460 1.00 0.00 O ATOM 149 CB TRP A 10 -6.148 2.281 -1.961 1.00 0.00 C ATOM 150 CG TRP A 10 -5.271 3.406 -1.503 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.485 4.158 -2.307 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.075 3.912 -0.151 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.818 5.092 -1.534 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.150 4.980 -0.198 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.605 3.549 1.100 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.766 5.666 0.954 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.220 4.237 2.263 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.302 5.293 2.189 1.00 0.00 C ATOM 0 H TRP A 10 -7.225 0.146 -1.851 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.813 1.047 -3.175 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.665 2.563 -2.878 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.914 2.079 -1.212 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.393 4.047 -3.377 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.162 5.779 -1.905 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.313 2.736 1.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.059 6.480 0.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.634 3.951 3.219 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.009 5.818 3.086 1.00 0.00 H new ATOM 169 N GLN A 11 -4.561 0.657 0.092 1.00 0.00 N ATOM 170 CA GLN A 11 -3.527 0.512 1.166 1.00 0.00 C ATOM 171 C GLN A 11 -2.522 -0.588 0.793 1.00 0.00 C ATOM 172 O GLN A 11 -1.343 -0.481 1.074 1.00 0.00 O ATOM 173 CB GLN A 11 -4.309 0.125 2.427 1.00 0.00 C ATOM 174 CG GLN A 11 -3.384 0.186 3.649 1.00 0.00 C ATOM 175 CD GLN A 11 -3.149 1.646 4.049 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.060 2.322 4.484 1.00 0.00 O ATOM 177 NE2 GLN A 11 -1.957 2.163 3.922 1.00 0.00 N ATOM 0 H GLN A 11 -5.527 0.569 0.407 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.954 1.428 1.310 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.154 0.800 2.564 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.718 -0.879 2.319 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.828 -0.362 4.480 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.433 -0.296 3.421 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.192 1.596 3.557 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.791 3.134 4.188 1.00 0.00 H new ATOM 186 N ARG A 12 -2.981 -1.640 0.155 1.00 0.00 N ATOM 187 CA ARG A 12 -2.056 -2.748 -0.245 1.00 0.00 C ATOM 188 C ARG A 12 -1.108 -2.280 -1.359 1.00 0.00 C ATOM 189 O ARG A 12 0.051 -2.652 -1.386 1.00 0.00 O ATOM 190 CB ARG A 12 -2.966 -3.876 -0.748 1.00 0.00 C ATOM 191 CG ARG A 12 -2.505 -5.212 -0.157 1.00 0.00 C ATOM 192 CD ARG A 12 -2.824 -5.249 1.341 1.00 0.00 C ATOM 193 NE ARG A 12 -1.530 -5.584 2.005 1.00 0.00 N ATOM 194 CZ ARG A 12 -1.454 -6.611 2.811 1.00 0.00 C ATOM 195 NH1 ARG A 12 -1.565 -7.824 2.335 1.00 0.00 N ATOM 196 NH2 ARG A 12 -1.268 -6.421 4.091 1.00 0.00 N ATOM 0 H ARG A 12 -3.957 -1.778 -0.106 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.429 -3.074 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.999 -3.678 -0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.939 -3.920 -1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.003 -6.037 -0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.434 -5.341 -0.314 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.208 -4.289 1.686 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.586 -5.996 1.564 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.704 -5.011 1.830 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.711 -7.968 1.336 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.506 -8.626 2.963 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.183 -5.473 4.459 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.208 -7.220 4.722 1.00 0.00 H new ATOM 210 N TRP A 13 -1.588 -1.463 -2.270 1.00 0.00 N ATOM 211 CA TRP A 13 -0.706 -0.966 -3.375 1.00 0.00 C ATOM 212 C TRP A 13 0.473 -0.186 -2.773 1.00 0.00 C ATOM 213 O TRP A 13 1.614 -0.389 -3.143 1.00 0.00 O ATOM 214 CB TRP A 13 -1.622 -0.086 -4.261 1.00 0.00 C ATOM 215 CG TRP A 13 -1.169 1.348 -4.286 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.859 2.386 -3.759 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.045 1.918 -4.863 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.148 3.552 -3.971 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.032 3.316 -4.646 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.144 1.363 -5.543 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.073 4.133 -5.089 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.192 2.183 -5.989 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.156 3.566 -5.763 1.00 0.00 C ATOM 0 H TRP A 13 -2.549 -1.121 -2.295 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.264 -1.764 -3.972 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.633 -0.481 -5.277 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.645 -0.137 -3.888 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.811 2.315 -3.254 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.458 4.475 -3.666 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.182 0.299 -5.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.041 5.198 -4.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.031 1.746 -6.509 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.965 4.192 -6.110 1.00 0.00 H new ATOM 234 N GLU A 14 0.207 0.685 -1.833 1.00 0.00 N ATOM 235 CA GLU A 14 1.313 1.457 -1.193 1.00 0.00 C ATOM 236 C GLU A 14 2.108 0.540 -0.257 1.00 0.00 C ATOM 237 O GLU A 14 3.311 0.659 -0.140 1.00 0.00 O ATOM 238 CB GLU A 14 0.628 2.577 -0.408 1.00 0.00 C ATOM 239 CG GLU A 14 0.722 3.883 -1.202 1.00 0.00 C ATOM 240 CD GLU A 14 0.193 5.037 -0.351 1.00 0.00 C ATOM 241 OE1 GLU A 14 -0.998 5.293 -0.413 1.00 0.00 O ATOM 242 OE2 GLU A 14 0.986 5.644 0.349 1.00 0.00 O ATOM 0 H GLU A 14 -0.727 0.894 -1.482 1.00 0.00 H new ATOM 0 HA GLU A 14 2.016 1.859 -1.923 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.416 2.323 -0.226 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.102 2.696 0.567 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.756 4.073 -1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.146 3.803 -2.124 1.00 0.00 H new ATOM 249 N ASN A 15 1.443 -0.386 0.402 1.00 0.00 N ATOM 250 CA ASN A 15 2.158 -1.326 1.323 1.00 0.00 C ATOM 251 C ASN A 15 3.334 -1.982 0.590 1.00 0.00 C ATOM 252 O ASN A 15 4.433 -2.039 1.104 1.00 0.00 O ATOM 253 CB ASN A 15 1.123 -2.385 1.720 1.00 0.00 C ATOM 254 CG ASN A 15 1.347 -2.811 3.175 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.402 -2.964 3.924 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.562 -3.016 3.614 1.00 0.00 N ATOM 0 H ASN A 15 0.435 -0.529 0.339 1.00 0.00 H new ATOM 0 HA ASN A 15 2.561 -0.812 2.196 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.116 -1.986 1.599 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.204 -3.250 1.062 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.713 -3.303 4.581 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.358 -2.889 2.989 1.00 0.00 H new ATOM 263 N TRP A 16 3.113 -2.462 -0.611 1.00 0.00 N ATOM 264 CA TRP A 16 4.225 -3.099 -1.384 1.00 0.00 C ATOM 265 C TRP A 16 5.248 -2.025 -1.778 1.00 0.00 C ATOM 266 O TRP A 16 6.441 -2.201 -1.607 1.00 0.00 O ATOM 267 CB TRP A 16 3.559 -3.711 -2.627 1.00 0.00 C ATOM 268 CG TRP A 16 4.555 -3.811 -3.742 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.519 -4.756 -3.844 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.711 -2.942 -4.902 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.251 -4.525 -4.994 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.792 -3.418 -5.680 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.023 -1.799 -5.350 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.178 -2.783 -6.861 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.410 -1.158 -6.537 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.485 -1.650 -7.292 1.00 0.00 C ATOM 0 H TRP A 16 2.212 -2.440 -1.088 1.00 0.00 H new ATOM 0 HA TRP A 16 4.757 -3.858 -0.811 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.165 -4.699 -2.390 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.714 -3.097 -2.937 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.689 -5.559 -3.142 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.035 -5.102 -5.299 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.193 -1.413 -4.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.007 -3.165 -7.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.877 -0.280 -6.871 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.776 -1.153 -8.206 1.00 0.00 H new ATOM 287 N PHE A 17 4.783 -0.915 -2.300 1.00 0.00 N ATOM 288 CA PHE A 17 5.712 0.186 -2.703 1.00 0.00 C ATOM 289 C PHE A 17 6.590 0.588 -1.511 1.00 0.00 C ATOM 290 O PHE A 17 7.780 0.798 -1.650 1.00 0.00 O ATOM 291 CB PHE A 17 4.799 1.345 -3.117 1.00 0.00 C ATOM 292 CG PHE A 17 5.584 2.350 -3.926 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.691 2.201 -5.315 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.201 3.433 -3.288 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.416 3.135 -6.065 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.926 4.367 -4.039 1.00 0.00 C ATOM 297 CZ PHE A 17 7.034 4.217 -5.427 1.00 0.00 C ATOM 0 H PHE A 17 3.795 -0.724 -2.465 1.00 0.00 H new ATOM 0 HA PHE A 17 6.383 -0.108 -3.511 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.960 0.968 -3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.380 1.824 -2.232 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.214 1.366 -5.807 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.118 3.548 -2.217 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.498 3.021 -7.136 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.402 5.203 -3.548 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.594 4.936 -6.006 1.00 0.00 H new ATOM 307 N TRP A 18 6.006 0.684 -0.341 1.00 0.00 N ATOM 308 CA TRP A 18 6.790 1.062 0.875 1.00 0.00 C ATOM 309 C TRP A 18 7.597 -0.142 1.385 1.00 0.00 C ATOM 310 O TRP A 18 8.633 0.017 1.999 1.00 0.00 O ATOM 311 CB TRP A 18 5.748 1.485 1.918 1.00 0.00 C ATOM 312 CG TRP A 18 5.058 2.741 1.476 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.731 2.974 1.600 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.626 3.931 0.852 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.446 4.226 1.087 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.580 4.856 0.615 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.931 4.297 0.469 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.819 6.095 0.022 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.174 5.545 -0.128 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.120 6.442 -0.351 1.00 0.00 C ATOM 0 H TRP A 18 5.014 0.515 -0.176 1.00 0.00 H new ATOM 0 HA TRP A 18 7.502 1.860 0.666 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.017 0.689 2.057 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.231 1.646 2.882 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.011 2.293 2.030 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.512 4.634 1.061 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.750 3.613 0.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.003 6.782 -0.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.179 5.815 -0.417 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.313 7.400 -0.811 1.00 0.00 H new ATOM 331 N ASN A 19 7.126 -1.342 1.137 1.00 0.00 N ATOM 332 CA ASN A 19 7.858 -2.561 1.608 1.00 0.00 C ATOM 333 C ASN A 19 9.222 -2.687 0.910 1.00 0.00 C ATOM 334 O ASN A 19 10.217 -2.993 1.539 1.00 0.00 O ATOM 335 CB ASN A 19 6.953 -3.739 1.227 1.00 0.00 C ATOM 336 CG ASN A 19 7.401 -4.999 1.969 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.324 -5.668 1.551 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.783 -5.357 3.061 1.00 0.00 N ATOM 0 H ASN A 19 6.263 -1.530 0.627 1.00 0.00 H new ATOM 0 HA ASN A 19 8.060 -2.523 2.678 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.917 -3.509 1.476 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.993 -3.906 0.151 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.076 -6.197 3.561 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.007 -4.797 3.415 1.00 0.00 H new ATOM 345 N VAL A 20 9.275 -2.463 -0.382 1.00 0.00 N ATOM 346 CA VAL A 20 10.579 -2.584 -1.116 1.00 0.00 C ATOM 347 C VAL A 20 11.452 -1.328 -0.937 1.00 0.00 C ATOM 348 O VAL A 20 12.643 -1.363 -1.185 1.00 0.00 O ATOM 349 CB VAL A 20 10.214 -2.783 -2.598 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.472 -4.111 -2.772 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.319 -1.635 -3.088 1.00 0.00 C ATOM 0 H VAL A 20 8.476 -2.202 -0.960 1.00 0.00 H new ATOM 0 HA VAL A 20 11.164 -3.417 -0.727 1.00 0.00 H new ATOM 0 HB VAL A 20 11.133 -2.793 -3.185 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.215 -4.249 -3.822 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.111 -4.931 -2.444 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.561 -4.100 -2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.070 -1.791 -4.138 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.403 -1.610 -2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.848 -0.688 -2.977 1.00 0.00 H new ATOM 361 N THR A 21 10.882 -0.223 -0.512 1.00 0.00 N ATOM 362 CA THR A 21 11.703 1.017 -0.327 1.00 0.00 C ATOM 363 C THR A 21 12.146 1.155 1.133 1.00 0.00 C ATOM 364 O THR A 21 13.323 1.262 1.425 1.00 0.00 O ATOM 365 CB THR A 21 10.792 2.187 -0.727 1.00 0.00 C ATOM 366 OG1 THR A 21 9.517 2.038 -0.110 1.00 0.00 O ATOM 367 CG2 THR A 21 10.635 2.221 -2.253 1.00 0.00 C ATOM 0 H THR A 21 9.892 -0.127 -0.287 1.00 0.00 H new ATOM 0 HA THR A 21 12.609 0.991 -0.932 1.00 0.00 H new ATOM 0 HB THR A 21 11.240 3.123 -0.393 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.924 1.531 -0.703 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.988 3.052 -2.534 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.613 2.350 -2.717 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.192 1.285 -2.594 1.00 0.00 H new ATOM 375 N LEU A 22 11.212 1.153 2.046 1.00 0.00 N ATOM 376 CA LEU A 22 11.566 1.286 3.496 1.00 0.00 C ATOM 377 C LEU A 22 12.112 -0.037 4.047 1.00 0.00 C ATOM 378 O LEU A 22 12.905 -0.045 4.967 1.00 0.00 O ATOM 379 CB LEU A 22 10.259 1.662 4.203 1.00 0.00 C ATOM 380 CG LEU A 22 9.772 3.027 3.705 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.242 3.061 3.721 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.315 4.128 4.618 1.00 0.00 C ATOM 0 H LEU A 22 10.214 1.065 1.853 1.00 0.00 H new ATOM 0 HA LEU A 22 12.343 2.034 3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.500 0.903 4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.414 1.693 5.281 1.00 0.00 H new ATOM 0 HG LEU A 22 10.129 3.189 2.688 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.896 4.032 3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.854 2.278 3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.885 2.897 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.968 5.099 4.263 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.959 3.965 5.635 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.405 4.106 4.607 1.00 0.00 H new