USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 21 ASN : amide:sc= 1.26 K(o=1.7,f=-5.8!) USER MOD Set 1.2: A 24 THR OG1 : rot -48:sc= 0.427 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.57 K(o=2.8,f=-10!) USER MOD Set 2.2: A 16 THR OG1 : rot 97:sc= 1.2 USER MOD Single : A 8 LYS NZ :NH3+ 149:sc= -0.129 (180deg=-0.7!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.694 USER MOD Single : A 22 HIS : no HE2:sc= -0.523 K(o=-0.52,f=-2.4) USER MOD Single : A 25 ASN : amide:sc= 0.169 K(o=0.17,f=-0.56) USER MOD Single : A 27 SER OG : rot 45:sc= 1.29 USER MOD Single : A 28 GLN : amide:sc= 1.28 X(o=1.3,f=0.79) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.536 -10.287 -5.160 1.00 0.00 N ATOM 73 CA GLY A 5 -5.087 -10.274 -5.318 1.00 0.00 C ATOM 74 C GLY A 5 -4.372 -9.117 -4.621 1.00 0.00 C ATOM 75 O GLY A 5 -3.176 -9.243 -4.386 1.00 0.00 O ATOM 0 HA2 GLY A 5 -4.686 -11.213 -4.935 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.853 -10.238 -6.382 1.00 0.00 H new ATOM 79 N TRP A 6 -5.030 -8.003 -4.274 1.00 0.00 N ATOM 80 CA TRP A 6 -4.307 -6.917 -3.602 1.00 0.00 C ATOM 81 C TRP A 6 -3.929 -7.277 -2.165 1.00 0.00 C ATOM 82 O TRP A 6 -4.782 -7.676 -1.369 1.00 0.00 O ATOM 83 CB TRP A 6 -5.098 -5.612 -3.608 1.00 0.00 C ATOM 84 CG TRP A 6 -5.324 -4.994 -4.942 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.475 -5.007 -5.644 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.393 -4.189 -5.709 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.324 -4.260 -6.793 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.044 -3.750 -6.896 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.076 -3.748 -5.477 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -4.392 -2.951 -7.847 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.429 -2.919 -6.406 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.070 -2.543 -7.600 1.00 0.00 C ATOM 0 H TRP A 6 -6.022 -7.833 -4.439 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.391 -6.773 -4.175 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.068 -5.796 -3.145 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.576 -4.891 -2.979 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.377 -5.523 -5.351 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.063 -4.104 -7.479 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.560 -4.050 -4.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.898 -2.654 -8.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.429 -2.566 -6.202 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.546 -1.941 -8.327 1.00 0.00 H new ATOM 103 N GLU A 7 -2.648 -7.121 -1.824 1.00 0.00 N ATOM 104 CA GLU A 7 -2.158 -7.196 -0.449 1.00 0.00 C ATOM 105 C GLU A 7 -0.931 -6.284 -0.275 1.00 0.00 C ATOM 106 O GLU A 7 -0.306 -5.826 -1.234 1.00 0.00 O ATOM 107 CB GLU A 7 -1.931 -8.656 0.000 1.00 0.00 C ATOM 108 CG GLU A 7 -1.692 -8.839 1.517 1.00 0.00 C ATOM 109 CD GLU A 7 -2.667 -8.036 2.402 1.00 0.00 C ATOM 110 OE1 GLU A 7 -3.883 -8.334 2.347 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.204 -7.061 3.052 1.00 0.00 O ATOM 0 H GLU A 7 -1.913 -6.936 -2.506 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.925 -6.817 0.227 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.798 -9.250 -0.291 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.073 -9.058 -0.540 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.779 -9.897 1.764 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.671 -8.540 1.753 1.00 0.00 H new ATOM 118 N LYS A 8 -0.654 -5.961 0.983 1.00 0.00 N ATOM 119 CA LYS A 8 0.294 -4.973 1.476 1.00 0.00 C ATOM 120 C LYS A 8 1.750 -5.385 1.277 1.00 0.00 C ATOM 121 O LYS A 8 2.116 -6.556 1.390 1.00 0.00 O ATOM 122 CB LYS A 8 -0.073 -4.850 2.945 1.00 0.00 C ATOM 123 CG LYS A 8 0.459 -3.688 3.770 1.00 0.00 C ATOM 124 CD LYS A 8 0.013 -3.885 5.236 1.00 0.00 C ATOM 125 CE LYS A 8 -1.508 -4.093 5.449 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.985 -5.499 5.263 1.00 0.00 N ATOM 0 H LYS A 8 -1.132 -6.428 1.753 1.00 0.00 H new ATOM 0 HA LYS A 8 0.228 -4.029 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.161 -4.818 3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.247 -5.769 3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.546 -3.645 3.707 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.080 -2.743 3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.541 -4.747 5.645 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.327 -3.015 5.813 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.767 -3.768 6.457 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.048 -3.447 4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.799 -5.675 5.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.269 -5.641 4.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.218 -6.160 5.501 1.00 0.00 H new ATOM 140 N ARG A 9 2.584 -4.384 1.007 1.00 0.00 N ATOM 141 CA ARG A 9 4.042 -4.500 0.838 1.00 0.00 C ATOM 142 C ARG A 9 4.764 -3.338 1.528 1.00 0.00 C ATOM 143 O ARG A 9 4.132 -2.362 1.924 1.00 0.00 O ATOM 144 CB ARG A 9 4.377 -4.563 -0.665 1.00 0.00 C ATOM 145 CG ARG A 9 3.875 -5.815 -1.397 1.00 0.00 C ATOM 146 CD ARG A 9 4.544 -7.111 -0.915 1.00 0.00 C ATOM 147 NE ARG A 9 3.963 -8.304 -1.555 1.00 0.00 N ATOM 148 CZ ARG A 9 4.134 -8.731 -2.800 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.886 -8.090 -3.668 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.539 -9.828 -3.206 1.00 0.00 N ATOM 0 H ARG A 9 2.254 -3.425 0.894 1.00 0.00 H new ATOM 0 HA ARG A 9 4.390 -5.418 1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.955 -3.684 -1.152 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.459 -4.503 -0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.797 -5.899 -1.261 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.053 -5.698 -2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.612 -7.069 -1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.439 -7.193 0.167 1.00 0.00 H new ATOM 0 HE ARG A 9 3.353 -8.873 -0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.363 -7.232 -3.393 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.992 -8.451 -4.616 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.945 -10.353 -2.565 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.671 -10.155 -4.163 1.00 0.00 H new ATOM 164 N MET A 10 6.087 -3.449 1.683 1.00 0.00 N ATOM 165 CA MET A 10 6.917 -2.453 2.367 1.00 0.00 C ATOM 166 C MET A 10 8.197 -2.157 1.577 1.00 0.00 C ATOM 167 O MET A 10 8.865 -3.065 1.082 1.00 0.00 O ATOM 168 CB MET A 10 7.216 -2.942 3.790 1.00 0.00 C ATOM 169 CG MET A 10 7.917 -1.862 4.618 1.00 0.00 C ATOM 170 SD MET A 10 8.333 -2.359 6.309 1.00 0.00 S ATOM 171 CE MET A 10 6.734 -2.096 7.122 1.00 0.00 C ATOM 0 H MET A 10 6.619 -4.245 1.332 1.00 0.00 H new ATOM 0 HA MET A 10 6.374 -1.510 2.431 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.286 -3.231 4.280 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.843 -3.832 3.746 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.832 -1.566 4.105 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.276 -0.981 4.660 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.815 -2.356 8.177 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.446 -1.049 7.028 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.978 -2.724 6.650 1.00 0.00 H new ATOM 181 N PHE A 11 8.536 -0.873 1.448 1.00 0.00 N ATOM 182 CA PHE A 11 9.717 -0.399 0.741 1.00 0.00 C ATOM 183 C PHE A 11 10.982 -0.571 1.594 1.00 0.00 C ATOM 184 O PHE A 11 11.260 0.214 2.510 1.00 0.00 O ATOM 185 CB PHE A 11 9.504 1.052 0.295 1.00 0.00 C ATOM 186 CG PHE A 11 10.486 1.491 -0.772 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.751 1.988 -0.409 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.148 1.378 -2.135 1.00 0.00 C ATOM 189 CE1 PHE A 11 12.663 2.395 -1.399 1.00 0.00 C ATOM 190 CE2 PHE A 11 11.063 1.777 -3.126 1.00 0.00 C ATOM 191 CZ PHE A 11 12.319 2.289 -2.758 1.00 0.00 C ATOM 0 H PHE A 11 7.978 -0.117 1.845 1.00 0.00 H new ATOM 0 HA PHE A 11 9.867 -1.005 -0.152 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.488 1.165 -0.084 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.596 1.710 1.159 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.023 2.057 0.634 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.184 0.984 -2.420 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.628 2.789 -1.115 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.800 1.690 -4.170 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.019 2.601 -3.519 1.00 0.00 H new ATOM 201 N ARG A 12 11.759 -1.614 1.275 1.00 0.00 N ATOM 202 CA ARG A 12 13.086 -1.874 1.852 1.00 0.00 C ATOM 203 C ARG A 12 13.959 -0.609 1.907 1.00 0.00 C ATOM 204 O ARG A 12 13.957 0.191 0.969 1.00 0.00 O ATOM 205 CB ARG A 12 13.769 -3.035 1.095 1.00 0.00 C ATOM 206 CG ARG A 12 14.502 -2.672 -0.213 1.00 0.00 C ATOM 207 CD ARG A 12 13.632 -2.000 -1.291 1.00 0.00 C ATOM 208 NE ARG A 12 14.448 -1.509 -2.416 1.00 0.00 N ATOM 209 CZ ARG A 12 15.230 -0.434 -2.427 1.00 0.00 C ATOM 210 NH1 ARG A 12 15.345 0.377 -1.401 1.00 0.00 N ATOM 211 NH2 ARG A 12 15.938 -0.156 -3.497 1.00 0.00 N ATOM 0 H ARG A 12 11.477 -2.318 0.593 1.00 0.00 H new ATOM 0 HA ARG A 12 12.955 -2.178 2.890 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.486 -3.505 1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.011 -3.783 0.864 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.331 -2.007 0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.933 -3.581 -0.632 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.893 -2.712 -1.660 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.082 -1.169 -0.850 1.00 0.00 H new ATOM 0 HE ARG A 12 14.408 -2.052 -3.278 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.820 0.195 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.959 1.189 -1.459 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.886 -0.764 -4.315 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.540 0.668 -3.511 1.00 0.00 H new ATOM 225 N SER A 13 14.701 -0.446 3.005 1.00 0.00 N ATOM 226 CA SER A 13 15.621 0.669 3.300 1.00 0.00 C ATOM 227 C SER A 13 14.952 1.935 3.861 1.00 0.00 C ATOM 228 O SER A 13 15.679 2.817 4.308 1.00 0.00 O ATOM 229 CB SER A 13 16.530 1.046 2.113 1.00 0.00 C ATOM 230 OG SER A 13 17.102 -0.096 1.502 1.00 0.00 O ATOM 0 H SER A 13 14.678 -1.129 3.763 1.00 0.00 H new ATOM 0 HA SER A 13 16.239 0.258 4.098 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.951 1.601 1.375 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.324 1.708 2.459 1.00 0.00 H new ATOM 0 HG SER A 13 17.670 0.183 0.754 1.00 0.00 H new ATOM 236 N ASN A 14 13.611 2.043 3.879 1.00 0.00 N ATOM 237 CA ASN A 14 12.929 3.133 4.603 1.00 0.00 C ATOM 238 C ASN A 14 11.627 2.730 5.324 1.00 0.00 C ATOM 239 O ASN A 14 11.238 3.412 6.268 1.00 0.00 O ATOM 240 CB ASN A 14 12.742 4.358 3.686 1.00 0.00 C ATOM 241 CG ASN A 14 11.763 4.169 2.537 1.00 0.00 C ATOM 242 OD1 ASN A 14 10.700 3.574 2.669 1.00 0.00 O ATOM 243 ND2 ASN A 14 12.074 4.698 1.371 1.00 0.00 N ATOM 0 H ASN A 14 12.982 1.395 3.405 1.00 0.00 H new ATOM 0 HA ASN A 14 13.596 3.405 5.421 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.405 5.198 4.294 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.712 4.633 3.273 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.431 4.611 0.584 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.958 5.194 1.256 1.00 0.00 H new ATOM 250 N GLY A 15 10.976 1.627 4.931 1.00 0.00 N ATOM 251 CA GLY A 15 9.802 1.089 5.623 1.00 0.00 C ATOM 252 C GLY A 15 8.459 1.616 5.104 1.00 0.00 C ATOM 253 O GLY A 15 7.427 1.328 5.706 1.00 0.00 O ATOM 0 H GLY A 15 11.254 1.080 4.116 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.810 0.003 5.534 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.883 1.323 6.685 1.00 0.00 H new ATOM 257 N THR A 16 8.449 2.374 4.000 1.00 0.00 N ATOM 258 CA THR A 16 7.222 2.926 3.409 1.00 0.00 C ATOM 259 C THR A 16 6.293 1.800 2.962 1.00 0.00 C ATOM 260 O THR A 16 6.634 1.043 2.055 1.00 0.00 O ATOM 261 CB THR A 16 7.509 3.841 2.207 1.00 0.00 C ATOM 262 OG1 THR A 16 8.459 4.824 2.543 1.00 0.00 O ATOM 263 CG2 THR A 16 6.237 4.558 1.747 1.00 0.00 C ATOM 0 H THR A 16 9.296 2.623 3.489 1.00 0.00 H new ATOM 0 HA THR A 16 6.745 3.524 4.185 1.00 0.00 H new ATOM 0 HB THR A 16 7.890 3.206 1.407 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.347 4.535 2.246 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.468 5.199 0.896 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.489 3.821 1.454 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.847 5.166 2.563 1.00 0.00 H new ATOM 271 N VAL A 17 5.107 1.695 3.567 1.00 0.00 N ATOM 272 CA VAL A 17 4.137 0.663 3.181 1.00 0.00 C ATOM 273 C VAL A 17 3.393 1.092 1.916 1.00 0.00 C ATOM 274 O VAL A 17 3.065 2.265 1.744 1.00 0.00 O ATOM 275 CB VAL A 17 3.161 0.369 4.338 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.925 -0.451 3.939 1.00 0.00 C ATOM 277 CG2 VAL A 17 3.900 -0.413 5.431 1.00 0.00 C ATOM 0 H VAL A 17 4.795 2.307 4.321 1.00 0.00 H new ATOM 0 HA VAL A 17 4.672 -0.262 2.964 1.00 0.00 H new ATOM 0 HB VAL A 17 2.807 1.342 4.677 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.295 -0.610 4.815 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.360 0.089 3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.241 -1.415 3.540 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.216 -0.625 6.253 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.273 -1.351 5.019 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.737 0.180 5.799 1.00 0.00 H new ATOM 287 N TYR A 18 3.107 0.112 1.059 1.00 0.00 N ATOM 288 CA TYR A 18 2.394 0.216 -0.219 1.00 0.00 C ATOM 289 C TYR A 18 1.587 -1.073 -0.469 1.00 0.00 C ATOM 290 O TYR A 18 1.491 -1.907 0.432 1.00 0.00 O ATOM 291 CB TYR A 18 3.394 0.543 -1.345 1.00 0.00 C ATOM 292 CG TYR A 18 4.376 -0.547 -1.741 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.608 -0.672 -1.067 1.00 0.00 C ATOM 294 CD2 TYR A 18 4.091 -1.382 -2.841 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.548 -1.632 -1.491 1.00 0.00 C ATOM 296 CE2 TYR A 18 5.027 -2.341 -3.266 1.00 0.00 C ATOM 297 CZ TYR A 18 6.257 -2.472 -2.588 1.00 0.00 C ATOM 298 OH TYR A 18 7.148 -3.423 -2.979 1.00 0.00 O ATOM 0 H TYR A 18 3.388 -0.849 1.253 1.00 0.00 H new ATOM 0 HA TYR A 18 1.674 1.034 -0.193 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.825 0.823 -2.231 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.967 1.420 -1.044 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.831 -0.032 -0.226 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.149 -1.284 -3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.493 -1.726 -0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.805 -2.977 -4.110 1.00 0.00 H new ATOM 0 HH TYR A 18 6.788 -3.912 -3.748 1.00 0.00 H new ATOM 308 N TYR A 19 0.976 -1.250 -1.647 1.00 0.00 N ATOM 309 CA TYR A 19 0.214 -2.460 -1.985 1.00 0.00 C ATOM 310 C TYR A 19 0.568 -3.028 -3.369 1.00 0.00 C ATOM 311 O TYR A 19 1.040 -2.333 -4.276 1.00 0.00 O ATOM 312 CB TYR A 19 -1.294 -2.179 -1.865 1.00 0.00 C ATOM 313 CG TYR A 19 -1.874 -2.410 -0.478 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.651 -1.484 0.559 1.00 0.00 C ATOM 315 CD2 TYR A 19 -2.650 -3.555 -0.225 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.277 -1.651 1.809 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.218 -3.763 1.048 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.072 -2.788 2.053 1.00 0.00 C ATOM 319 OH TYR A 19 -3.699 -2.944 3.249 1.00 0.00 O ATOM 0 H TYR A 19 0.996 -0.557 -2.395 1.00 0.00 H new ATOM 0 HA TYR A 19 0.494 -3.231 -1.268 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.482 -1.145 -2.155 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.826 -2.811 -2.576 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.996 -0.641 0.395 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.812 -4.279 -1.010 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.148 -0.907 2.581 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.766 -4.671 1.253 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.205 -3.783 3.246 1.00 0.00 H new ATOM 329 N PHE A 20 0.312 -4.327 -3.523 1.00 0.00 N ATOM 330 CA PHE A 20 0.652 -5.129 -4.693 1.00 0.00 C ATOM 331 C PHE A 20 -0.467 -6.132 -4.990 1.00 0.00 C ATOM 332 O PHE A 20 -0.936 -6.828 -4.088 1.00 0.00 O ATOM 333 CB PHE A 20 1.972 -5.843 -4.397 1.00 0.00 C ATOM 334 CG PHE A 20 2.498 -6.764 -5.480 1.00 0.00 C ATOM 335 CD1 PHE A 20 2.149 -8.131 -5.495 1.00 0.00 C ATOM 336 CD2 PHE A 20 3.415 -6.268 -6.426 1.00 0.00 C ATOM 337 CE1 PHE A 20 2.742 -8.996 -6.432 1.00 0.00 C ATOM 338 CE2 PHE A 20 3.972 -7.128 -7.389 1.00 0.00 C ATOM 339 CZ PHE A 20 3.642 -8.494 -7.385 1.00 0.00 C ATOM 0 H PHE A 20 -0.160 -4.872 -2.801 1.00 0.00 H new ATOM 0 HA PHE A 20 0.763 -4.499 -5.576 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.731 -5.087 -4.193 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.848 -6.425 -3.484 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.427 -8.513 -4.788 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.691 -5.224 -6.412 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.504 -10.049 -6.418 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.653 -6.739 -8.131 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.081 -9.158 -8.115 1.00 0.00 H new ATOM 349 N ASN A 21 -0.893 -6.214 -6.249 1.00 0.00 N ATOM 350 CA ASN A 21 -1.855 -7.194 -6.722 1.00 0.00 C ATOM 351 C ASN A 21 -1.144 -8.502 -7.094 1.00 0.00 C ATOM 352 O ASN A 21 -0.628 -8.654 -8.198 1.00 0.00 O ATOM 353 CB ASN A 21 -2.654 -6.625 -7.896 1.00 0.00 C ATOM 354 CG ASN A 21 -3.793 -7.574 -8.213 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.594 -8.545 -8.935 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.955 -7.353 -7.630 1.00 0.00 N ATOM 0 H ASN A 21 -0.568 -5.584 -6.982 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.560 -7.421 -5.922 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.043 -5.638 -7.646 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.010 -6.502 -8.767 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.729 -8.002 -7.773 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.080 -6.533 -7.036 1.00 0.00 H new ATOM 363 N HIS A 22 -1.141 -9.473 -6.185 1.00 0.00 N ATOM 364 CA HIS A 22 -0.462 -10.757 -6.330 1.00 0.00 C ATOM 365 C HIS A 22 -1.131 -11.740 -7.320 1.00 0.00 C ATOM 366 O HIS A 22 -0.754 -12.911 -7.354 1.00 0.00 O ATOM 367 CB HIS A 22 -0.235 -11.342 -4.923 1.00 0.00 C ATOM 368 CG HIS A 22 -1.426 -12.051 -4.315 1.00 0.00 C ATOM 369 ND1 HIS A 22 -2.012 -13.192 -4.814 1.00 0.00 N ATOM 370 CD2 HIS A 22 -2.103 -11.704 -3.175 1.00 0.00 C ATOM 371 CE1 HIS A 22 -3.033 -13.517 -4.004 1.00 0.00 C ATOM 372 NE2 HIS A 22 -3.131 -12.637 -2.996 1.00 0.00 N ATOM 0 H HIS A 22 -1.630 -9.384 -5.294 1.00 0.00 H new ATOM 0 HA HIS A 22 0.502 -10.583 -6.809 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.599 -12.043 -4.969 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.065 -10.534 -4.256 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.723 -13.700 -5.650 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.883 -10.864 -2.532 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.684 -14.367 -4.144 1.00 0.00 H new ATOM 380 N ILE A 23 -2.126 -11.295 -8.105 1.00 0.00 N ATOM 381 CA ILE A 23 -2.708 -12.057 -9.224 1.00 0.00 C ATOM 382 C ILE A 23 -2.225 -11.501 -10.576 1.00 0.00 C ATOM 383 O ILE A 23 -2.095 -12.255 -11.537 1.00 0.00 O ATOM 384 CB ILE A 23 -4.253 -12.082 -9.092 1.00 0.00 C ATOM 385 CG1 ILE A 23 -4.646 -12.898 -7.835 1.00 0.00 C ATOM 386 CG2 ILE A 23 -4.940 -12.664 -10.343 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.150 -12.928 -7.534 1.00 0.00 C ATOM 0 H ILE A 23 -2.557 -10.379 -7.978 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.363 -13.090 -9.184 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.597 -11.052 -8.993 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.294 -13.922 -7.959 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.125 -12.484 -6.972 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.021 -12.659 -10.200 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.686 -12.058 -11.213 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.599 -13.687 -10.502 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.330 -13.522 -6.638 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.509 -11.911 -7.374 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.681 -13.372 -8.376 1.00 0.00 H new ATOM 399 N THR A 24 -1.918 -10.200 -10.647 1.00 0.00 N ATOM 400 CA THR A 24 -1.544 -9.497 -11.892 1.00 0.00 C ATOM 401 C THR A 24 -0.110 -8.959 -11.897 1.00 0.00 C ATOM 402 O THR A 24 0.469 -8.797 -12.968 1.00 0.00 O ATOM 403 CB THR A 24 -2.482 -8.307 -12.143 1.00 0.00 C ATOM 404 OG1 THR A 24 -2.404 -7.423 -11.052 1.00 0.00 O ATOM 405 CG2 THR A 24 -3.950 -8.701 -12.302 1.00 0.00 C ATOM 0 H THR A 24 -1.921 -9.591 -9.829 1.00 0.00 H new ATOM 0 HA THR A 24 -1.628 -10.251 -12.675 1.00 0.00 H new ATOM 0 HB THR A 24 -2.152 -7.855 -13.078 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.489 -7.927 -10.216 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.550 -7.808 -12.476 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.055 -9.379 -13.149 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.294 -9.197 -11.395 1.00 0.00 H new ATOM 413 N ASN A 25 0.465 -8.717 -10.712 1.00 0.00 N ATOM 414 CA ASN A 25 1.723 -8.024 -10.416 1.00 0.00 C ATOM 415 C ASN A 25 1.607 -6.486 -10.472 1.00 0.00 C ATOM 416 O ASN A 25 2.631 -5.805 -10.397 1.00 0.00 O ATOM 417 CB ASN A 25 2.919 -8.565 -11.225 1.00 0.00 C ATOM 418 CG ASN A 25 3.039 -10.078 -11.182 1.00 0.00 C ATOM 419 OD1 ASN A 25 3.641 -10.648 -10.284 1.00 0.00 O ATOM 420 ND2 ASN A 25 2.458 -10.756 -12.150 1.00 0.00 N ATOM 0 H ASN A 25 0.015 -9.033 -9.853 1.00 0.00 H new ATOM 0 HA ASN A 25 1.938 -8.260 -9.374 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.822 -8.245 -12.262 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.838 -8.124 -10.840 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.506 -11.775 -12.159 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.960 -10.262 -12.891 1.00 0.00 H new ATOM 427 N ALA A 26 0.393 -5.919 -10.589 1.00 0.00 N ATOM 428 CA ALA A 26 0.213 -4.472 -10.452 1.00 0.00 C ATOM 429 C ALA A 26 0.591 -3.996 -9.035 1.00 0.00 C ATOM 430 O ALA A 26 0.582 -4.782 -8.088 1.00 0.00 O ATOM 431 CB ALA A 26 -1.238 -4.113 -10.798 1.00 0.00 C ATOM 0 H ALA A 26 -0.465 -6.438 -10.776 1.00 0.00 H new ATOM 0 HA ALA A 26 0.880 -3.958 -11.144 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.380 -3.037 -10.698 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.453 -4.414 -11.823 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.913 -4.633 -10.118 1.00 0.00 H new ATOM 437 N SER A 27 0.897 -2.707 -8.859 1.00 0.00 N ATOM 438 CA SER A 27 1.174 -2.129 -7.539 1.00 0.00 C ATOM 439 C SER A 27 0.661 -0.689 -7.452 1.00 0.00 C ATOM 440 O SER A 27 0.552 -0.008 -8.472 1.00 0.00 O ATOM 441 CB SER A 27 2.673 -2.220 -7.248 1.00 0.00 C ATOM 442 OG SER A 27 2.966 -1.845 -5.916 1.00 0.00 O ATOM 0 H SER A 27 0.960 -2.036 -9.625 1.00 0.00 H new ATOM 0 HA SER A 27 0.641 -2.698 -6.777 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.018 -3.239 -7.425 1.00 0.00 H new ATOM 0 HB3 SER A 27 3.218 -1.575 -7.937 1.00 0.00 H new ATOM 0 HG SER A 27 2.328 -2.273 -5.308 1.00 0.00 H new ATOM 448 N GLN A 28 0.363 -0.237 -6.231 1.00 0.00 N ATOM 449 CA GLN A 28 -0.059 1.124 -5.908 1.00 0.00 C ATOM 450 C GLN A 28 0.497 1.520 -4.537 1.00 0.00 C ATOM 451 O GLN A 28 0.681 0.667 -3.666 1.00 0.00 O ATOM 452 CB GLN A 28 -1.597 1.198 -5.854 1.00 0.00 C ATOM 453 CG GLN A 28 -2.273 1.174 -7.229 1.00 0.00 C ATOM 454 CD GLN A 28 -3.788 1.306 -7.101 1.00 0.00 C ATOM 455 OE1 GLN A 28 -4.519 0.330 -7.022 1.00 0.00 O ATOM 456 NE2 GLN A 28 -4.312 2.513 -7.075 1.00 0.00 N ATOM 0 H GLN A 28 0.412 -0.837 -5.407 1.00 0.00 H new ATOM 0 HA GLN A 28 0.316 1.801 -6.676 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.970 0.361 -5.263 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.888 2.111 -5.334 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.885 1.987 -7.842 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.028 0.244 -7.741 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.708 3.333 -7.140 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.322 2.629 -6.989 1.00 0.00 H new ATOM 465 N PHE A 29 0.755 2.815 -4.334 1.00 0.00 N ATOM 466 CA PHE A 29 1.069 3.358 -3.005 1.00 0.00 C ATOM 467 C PHE A 29 -0.236 3.791 -2.317 1.00 0.00 C ATOM 468 O PHE A 29 -0.318 3.858 -1.092 1.00 0.00 O ATOM 469 CB PHE A 29 2.140 4.453 -3.098 1.00 0.00 C ATOM 470 CG PHE A 29 3.558 3.896 -3.040 1.00 0.00 C ATOM 471 CD1 PHE A 29 3.990 2.930 -3.973 1.00 0.00 C ATOM 472 CD2 PHE A 29 4.435 4.301 -2.014 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.278 2.372 -3.878 1.00 0.00 C ATOM 474 CE2 PHE A 29 5.727 3.750 -1.924 1.00 0.00 C ATOM 475 CZ PHE A 29 6.147 2.782 -2.853 1.00 0.00 C ATOM 0 H PHE A 29 0.753 3.513 -5.078 1.00 0.00 H new ATOM 0 HA PHE A 29 1.515 2.592 -2.371 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.009 5.006 -4.028 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.999 5.163 -2.283 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.327 2.617 -4.766 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.114 5.038 -1.293 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.599 1.629 -4.593 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.397 4.071 -1.140 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.136 2.354 -2.779 1.00 0.00 H new ATOM 485 N GLU A 30 -1.276 4.040 -3.106 1.00 0.00 N ATOM 486 CA GLU A 30 -2.655 4.244 -2.694 1.00 0.00 C ATOM 487 C GLU A 30 -3.189 2.861 -2.278 1.00 0.00 C ATOM 488 O GLU A 30 -3.027 1.893 -3.020 1.00 0.00 O ATOM 489 CB GLU A 30 -3.495 4.817 -3.862 1.00 0.00 C ATOM 490 CG GLU A 30 -2.764 5.746 -4.853 1.00 0.00 C ATOM 491 CD GLU A 30 -2.019 4.953 -5.943 1.00 0.00 C ATOM 492 OE1 GLU A 30 -0.835 4.601 -5.718 1.00 0.00 O ATOM 493 OE2 GLU A 30 -2.670 4.619 -6.956 1.00 0.00 O ATOM 0 H GLU A 30 -1.167 4.109 -4.118 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.719 4.959 -1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.911 3.981 -4.424 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.336 5.366 -3.438 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.485 6.416 -5.321 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.055 6.370 -4.309 1.00 0.00 H new ATOM 500 N ARG A 31 -3.808 2.730 -1.098 1.00 0.00 N ATOM 501 CA ARG A 31 -4.410 1.451 -0.686 1.00 0.00 C ATOM 502 C ARG A 31 -5.767 1.331 -1.405 1.00 0.00 C ATOM 503 O ARG A 31 -6.606 2.203 -1.179 1.00 0.00 O ATOM 504 CB ARG A 31 -4.552 1.346 0.848 1.00 0.00 C ATOM 505 CG ARG A 31 -3.237 1.561 1.615 1.00 0.00 C ATOM 506 CD ARG A 31 -2.875 3.027 1.901 1.00 0.00 C ATOM 507 NE ARG A 31 -1.527 3.354 1.402 1.00 0.00 N ATOM 508 CZ ARG A 31 -0.357 3.190 2.004 1.00 0.00 C ATOM 509 NH1 ARG A 31 -0.231 2.729 3.225 1.00 0.00 N ATOM 510 NH2 ARG A 31 0.724 3.482 1.336 1.00 0.00 N ATOM 0 H ARG A 31 -3.906 3.483 -0.417 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.762 0.621 -0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.282 2.082 1.186 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.950 0.363 1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.298 1.027 2.563 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.425 1.108 1.046 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.608 3.683 1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.923 3.213 2.974 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.489 3.761 0.468 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.060 2.476 3.763 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.696 2.624 3.637 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.654 3.826 0.378 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.639 3.367 1.771 1.00 0.00 H new