USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 207 GLN : amide:sc= 0.856 K(o=0.86,f=-6.5!) USER MOD Single : A 211 ASN : amide:sc= -0.265 K(o=-0.26,f=-6!) USER MOD Single : A 216 THR OG1 : rot 69:sc= 0.179 USER MOD Single : A 218 MET CE :methyl 133:sc= -0.0758 (180deg=-1.11) USER MOD Single : A 219 THR OG1 : rot 70:sc= 1.15 USER MOD Single : A 228 SER OG : rot 69:sc= 0.215 USER MOD Single : A 231 SER OG : rot 72:sc= 0.94 USER MOD Single : A 233 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 206 -4.463 -5.881 26.051 1.00 0.00 N ATOM 2 CA GLY A 206 -3.002 -6.121 26.173 1.00 0.00 C ATOM 3 C GLY A 206 -2.266 -5.192 25.267 1.00 0.00 C ATOM 4 O GLY A 206 -2.874 -4.380 24.572 1.00 0.00 O ATOM 0 HA2 GLY A 206 -2.683 -5.969 27.204 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -2.770 -7.155 25.917 1.00 0.00 H new ATOM 10 N GLN A 207 -0.921 -5.292 25.259 1.00 0.00 N ATOM 11 CA GLN A 207 -0.125 -4.440 24.417 1.00 0.00 C ATOM 12 C GLN A 207 -0.181 -4.996 23.024 1.00 0.00 C ATOM 13 O GLN A 207 -0.252 -6.208 22.827 1.00 0.00 O ATOM 14 CB GLN A 207 1.356 -4.378 24.847 1.00 0.00 C ATOM 15 CG GLN A 207 1.540 -3.852 26.281 1.00 0.00 C ATOM 16 CD GLN A 207 1.613 -5.036 27.243 1.00 0.00 C ATOM 17 OE1 GLN A 207 1.012 -6.083 27.013 1.00 0.00 O ATOM 18 NE2 GLN A 207 2.368 -4.867 28.356 1.00 0.00 N ATOM 0 H GLN A 207 -0.389 -5.952 25.826 1.00 0.00 H new ATOM 0 HA GLN A 207 -0.529 -3.430 24.487 1.00 0.00 H new ATOM 0 HB2 GLN A 207 1.793 -5.374 24.771 1.00 0.00 H new ATOM 0 HB3 GLN A 207 1.903 -3.736 24.157 1.00 0.00 H new ATOM 0 HG2 GLN A 207 2.450 -3.256 26.349 1.00 0.00 H new ATOM 0 HG3 GLN A 207 0.710 -3.199 26.551 1.00 0.00 H new ATOM 0 HE21 GLN A 207 2.853 -3.984 28.514 1.00 0.00 H new ATOM 0 HE22 GLN A 207 2.451 -5.623 29.036 1.00 0.00 H new ATOM 27 N GLU A 208 -0.149 -4.099 22.017 1.00 0.00 N ATOM 28 CA GLU A 208 -0.199 -4.534 20.646 1.00 0.00 C ATOM 29 C GLU A 208 0.899 -3.819 19.922 1.00 0.00 C ATOM 30 O GLU A 208 1.235 -2.682 20.250 1.00 0.00 O ATOM 31 CB GLU A 208 -1.534 -4.200 19.949 1.00 0.00 C ATOM 32 CG GLU A 208 -2.723 -4.962 20.558 1.00 0.00 C ATOM 33 CD GLU A 208 -4.003 -4.551 19.839 1.00 0.00 C ATOM 34 OE1 GLU A 208 -3.943 -3.613 19.000 1.00 0.00 O ATOM 35 OE2 GLU A 208 -5.061 -5.172 20.125 1.00 0.00 O ATOM 0 H GLU A 208 -0.090 -3.089 22.145 1.00 0.00 H new ATOM 0 HA GLU A 208 -0.093 -5.619 20.627 1.00 0.00 H new ATOM 0 HB2 GLU A 208 -1.719 -3.128 20.020 1.00 0.00 H new ATOM 0 HB3 GLU A 208 -1.457 -4.441 18.889 1.00 0.00 H new ATOM 0 HG2 GLU A 208 -2.568 -6.037 20.464 1.00 0.00 H new ATOM 0 HG3 GLU A 208 -2.804 -4.743 21.623 1.00 0.00 H new ATOM 42 N ARG A 209 1.485 -4.486 18.907 1.00 0.00 N ATOM 43 CA ARG A 209 2.549 -3.882 18.149 1.00 0.00 C ATOM 44 C ARG A 209 2.191 -4.035 16.705 1.00 0.00 C ATOM 45 O ARG A 209 1.580 -5.026 16.307 1.00 0.00 O ATOM 46 CB ARG A 209 3.921 -4.550 18.379 1.00 0.00 C ATOM 47 CG ARG A 209 4.402 -4.425 19.828 1.00 0.00 C ATOM 48 CD ARG A 209 5.721 -5.163 20.077 1.00 0.00 C ATOM 49 NE ARG A 209 6.803 -4.472 19.314 1.00 0.00 N ATOM 50 CZ ARG A 209 8.069 -4.986 19.294 1.00 0.00 C ATOM 51 NH1 ARG A 209 8.354 -6.133 19.975 1.00 0.00 N ATOM 52 NH2 ARG A 209 9.049 -4.348 18.591 1.00 0.00 N ATOM 0 H ARG A 209 1.230 -5.428 18.612 1.00 0.00 H new ATOM 0 HA ARG A 209 2.646 -2.843 18.464 1.00 0.00 H new ATOM 0 HB2 ARG A 209 3.857 -5.605 18.111 1.00 0.00 H new ATOM 0 HB3 ARG A 209 4.657 -4.097 17.715 1.00 0.00 H new ATOM 0 HG2 ARG A 209 4.527 -3.371 20.076 1.00 0.00 H new ATOM 0 HG3 ARG A 209 3.637 -4.820 20.496 1.00 0.00 H new ATOM 0 HD2 ARG A 209 5.955 -5.172 21.142 1.00 0.00 H new ATOM 0 HD3 ARG A 209 5.639 -6.203 19.760 1.00 0.00 H new ATOM 0 HE ARG A 209 6.596 -3.612 18.805 1.00 0.00 H new ATOM 0 HH11 ARG A 209 7.621 -6.609 20.501 1.00 0.00 H new ATOM 0 HH12 ARG A 209 9.300 -6.514 19.958 1.00 0.00 H new ATOM 0 HH21 ARG A 209 8.836 -3.490 18.082 1.00 0.00 H new ATOM 0 HH22 ARG A 209 9.995 -4.729 18.574 1.00 0.00 H new ATOM 66 N PHE A 210 2.575 -3.040 15.879 1.00 0.00 N ATOM 67 CA PHE A 210 2.269 -3.096 14.474 1.00 0.00 C ATOM 68 C PHE A 210 3.542 -2.826 13.735 1.00 0.00 C ATOM 69 O PHE A 210 4.398 -2.074 14.199 1.00 0.00 O ATOM 70 CB PHE A 210 1.227 -2.047 14.035 1.00 0.00 C ATOM 71 CG PHE A 210 -0.098 -2.199 14.711 1.00 0.00 C ATOM 72 CD1 PHE A 210 -0.392 -1.473 15.847 1.00 0.00 C ATOM 73 CD2 PHE A 210 -1.043 -3.068 14.210 1.00 0.00 C ATOM 74 CE1 PHE A 210 -1.609 -1.615 16.469 1.00 0.00 C ATOM 75 CE2 PHE A 210 -2.261 -3.208 14.833 1.00 0.00 C ATOM 76 CZ PHE A 210 -2.544 -2.482 15.962 1.00 0.00 C ATOM 0 H PHE A 210 3.088 -2.210 16.174 1.00 0.00 H new ATOM 0 HA PHE A 210 1.846 -4.077 14.258 1.00 0.00 H new ATOM 0 HB2 PHE A 210 1.618 -1.051 14.241 1.00 0.00 H new ATOM 0 HB3 PHE A 210 1.085 -2.117 12.957 1.00 0.00 H new ATOM 0 HD1 PHE A 210 0.340 -0.788 16.250 1.00 0.00 H new ATOM 0 HD2 PHE A 210 -0.826 -3.643 13.322 1.00 0.00 H new ATOM 0 HE1 PHE A 210 -1.830 -1.043 17.358 1.00 0.00 H new ATOM 0 HE2 PHE A 210 -2.996 -3.891 14.433 1.00 0.00 H new ATOM 0 HZ PHE A 210 -3.501 -2.593 16.451 1.00 0.00 H new ATOM 86 N ASN A 211 3.690 -3.445 12.545 1.00 0.00 N ATOM 87 CA ASN A 211 4.879 -3.246 11.760 1.00 0.00 C ATOM 88 C ASN A 211 4.605 -2.081 10.848 1.00 0.00 C ATOM 89 O ASN A 211 3.815 -2.178 9.909 1.00 0.00 O ATOM 90 CB ASN A 211 5.250 -4.479 10.910 1.00 0.00 C ATOM 91 CG ASN A 211 6.593 -4.324 10.207 1.00 0.00 C ATOM 92 OD1 ASN A 211 7.198 -3.256 10.220 1.00 0.00 O ATOM 93 ND2 ASN A 211 7.076 -5.419 9.572 1.00 0.00 N ATOM 0 H ASN A 211 3.001 -4.073 12.130 1.00 0.00 H new ATOM 0 HA ASN A 211 5.720 -3.067 12.430 1.00 0.00 H new ATOM 0 HB2 ASN A 211 5.279 -5.361 11.550 1.00 0.00 H new ATOM 0 HB3 ASN A 211 4.472 -4.650 10.166 1.00 0.00 H new ATOM 0 HD21 ASN A 211 7.970 -5.372 9.084 1.00 0.00 H new ATOM 0 HD22 ASN A 211 6.545 -6.290 9.582 1.00 0.00 H new ATOM 100 N ARG A 212 5.273 -0.941 11.123 1.00 0.00 N ATOM 101 CA ARG A 212 5.085 0.255 10.334 1.00 0.00 C ATOM 102 C ARG A 212 5.556 0.010 8.925 1.00 0.00 C ATOM 103 O ARG A 212 4.945 0.484 7.971 1.00 0.00 O ATOM 104 CB ARG A 212 5.860 1.461 10.897 1.00 0.00 C ATOM 105 CG ARG A 212 5.283 1.955 12.226 1.00 0.00 C ATOM 106 CD ARG A 212 6.080 3.121 12.818 1.00 0.00 C ATOM 107 NE ARG A 212 5.438 3.521 14.106 1.00 0.00 N ATOM 108 CZ ARG A 212 5.968 4.532 14.858 1.00 0.00 C ATOM 109 NH1 ARG A 212 7.093 5.180 14.439 1.00 0.00 N ATOM 110 NH2 ARG A 212 5.370 4.890 16.031 1.00 0.00 N ATOM 0 H ARG A 212 5.942 -0.842 11.887 1.00 0.00 H new ATOM 0 HA ARG A 212 4.021 0.488 10.361 1.00 0.00 H new ATOM 0 HB2 ARG A 212 6.905 1.185 11.038 1.00 0.00 H new ATOM 0 HB3 ARG A 212 5.840 2.274 10.171 1.00 0.00 H new ATOM 0 HG2 ARG A 212 4.249 2.266 12.076 1.00 0.00 H new ATOM 0 HG3 ARG A 212 5.268 1.131 12.940 1.00 0.00 H new ATOM 0 HD2 ARG A 212 7.116 2.827 12.985 1.00 0.00 H new ATOM 0 HD3 ARG A 212 6.096 3.962 12.124 1.00 0.00 H new ATOM 0 HE ARG A 212 4.599 3.037 14.426 1.00 0.00 H new ATOM 0 HH11 ARG A 212 7.540 4.910 13.563 1.00 0.00 H new ATOM 0 HH12 ARG A 212 7.487 5.934 15.002 1.00 0.00 H new ATOM 0 HH21 ARG A 212 4.530 4.404 16.344 1.00 0.00 H new ATOM 0 HH22 ARG A 212 5.763 5.644 16.594 1.00 0.00 H new ATOM 124 N TRP A 213 6.661 -0.751 8.762 1.00 0.00 N ATOM 125 CA TRP A 213 7.196 -1.011 7.442 1.00 0.00 C ATOM 126 C TRP A 213 6.186 -1.790 6.644 1.00 0.00 C ATOM 127 O TRP A 213 6.032 -1.573 5.444 1.00 0.00 O ATOM 128 CB TRP A 213 8.505 -1.823 7.470 1.00 0.00 C ATOM 129 CG TRP A 213 9.680 -1.033 8.001 1.00 0.00 C ATOM 130 CD1 TRP A 213 10.197 -1.034 9.265 1.00 0.00 C ATOM 131 CD2 TRP A 213 10.485 -0.105 7.241 1.00 0.00 C ATOM 132 NE1 TRP A 213 11.262 -0.177 9.340 1.00 0.00 N ATOM 133 CE2 TRP A 213 11.452 0.400 8.109 1.00 0.00 C ATOM 134 CE3 TRP A 213 10.446 0.306 5.937 1.00 0.00 C ATOM 135 CZ2 TRP A 213 12.378 1.309 7.693 1.00 0.00 C ATOM 136 CZ3 TRP A 213 11.382 1.227 5.512 1.00 0.00 C ATOM 137 CH2 TRP A 213 12.337 1.722 6.380 1.00 0.00 C ATOM 0 H TRP A 213 7.181 -1.182 9.526 1.00 0.00 H new ATOM 0 HA TRP A 213 7.410 -0.041 6.994 1.00 0.00 H new ATOM 0 HB2 TRP A 213 8.362 -2.710 8.087 1.00 0.00 H new ATOM 0 HB3 TRP A 213 8.733 -2.169 6.462 1.00 0.00 H new ATOM 0 HD1 TRP A 213 9.820 -1.625 10.087 1.00 0.00 H new ATOM 0 HE1 TRP A 213 11.822 0.003 10.173 1.00 0.00 H new ATOM 0 HE3 TRP A 213 9.701 -0.081 5.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 213 13.123 1.694 8.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 213 11.368 1.566 4.487 1.00 0.00 H new ATOM 0 HH2 TRP A 213 13.060 2.441 6.024 1.00 0.00 H new ATOM 148 N PHE A 214 5.478 -2.731 7.302 1.00 0.00 N ATOM 149 CA PHE A 214 4.485 -3.532 6.620 1.00 0.00 C ATOM 150 C PHE A 214 3.394 -2.625 6.115 1.00 0.00 C ATOM 151 O PHE A 214 2.925 -2.771 4.988 1.00 0.00 O ATOM 152 CB PHE A 214 3.841 -4.602 7.525 1.00 0.00 C ATOM 153 CG PHE A 214 2.837 -5.466 6.829 1.00 0.00 C ATOM 154 CD1 PHE A 214 3.248 -6.506 6.023 1.00 0.00 C ATOM 155 CD2 PHE A 214 1.486 -5.233 6.982 1.00 0.00 C ATOM 156 CE1 PHE A 214 2.326 -7.299 5.382 1.00 0.00 C ATOM 157 CE2 PHE A 214 0.564 -6.026 6.340 1.00 0.00 C ATOM 158 CZ PHE A 214 0.984 -7.059 5.541 1.00 0.00 C ATOM 0 H PHE A 214 5.586 -2.941 8.294 1.00 0.00 H new ATOM 0 HA PHE A 214 4.996 -4.051 5.809 1.00 0.00 H new ATOM 0 HB2 PHE A 214 4.627 -5.236 7.936 1.00 0.00 H new ATOM 0 HB3 PHE A 214 3.357 -4.107 8.367 1.00 0.00 H new ATOM 0 HD1 PHE A 214 4.303 -6.699 5.894 1.00 0.00 H new ATOM 0 HD2 PHE A 214 1.150 -4.422 7.611 1.00 0.00 H new ATOM 0 HE1 PHE A 214 2.658 -8.112 4.753 1.00 0.00 H new ATOM 0 HE2 PHE A 214 -0.492 -5.835 6.465 1.00 0.00 H new ATOM 0 HZ PHE A 214 0.260 -7.682 5.038 1.00 0.00 H new ATOM 168 N LEU A 215 2.969 -1.653 6.951 1.00 0.00 N ATOM 169 CA LEU A 215 1.904 -0.757 6.565 1.00 0.00 C ATOM 170 C LEU A 215 2.372 0.088 5.410 1.00 0.00 C ATOM 171 O LEU A 215 1.637 0.298 4.445 1.00 0.00 O ATOM 172 CB LEU A 215 1.474 0.183 7.711 1.00 0.00 C ATOM 173 CG LEU A 215 0.334 1.142 7.318 1.00 0.00 C ATOM 174 CD1 LEU A 215 -0.934 0.373 6.911 1.00 0.00 C ATOM 175 CD2 LEU A 215 0.038 2.142 8.448 1.00 0.00 C ATOM 0 H LEU A 215 3.353 -1.485 7.881 1.00 0.00 H new ATOM 0 HA LEU A 215 1.045 -1.371 6.294 1.00 0.00 H new ATOM 0 HB2 LEU A 215 1.157 -0.417 8.564 1.00 0.00 H new ATOM 0 HB3 LEU A 215 2.335 0.767 8.035 1.00 0.00 H new ATOM 0 HG LEU A 215 0.666 1.708 6.448 1.00 0.00 H new ATOM 0 HD11 LEU A 215 -1.718 1.081 6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 215 -0.713 -0.268 6.057 1.00 0.00 H new ATOM 0 HD13 LEU A 215 -1.272 -0.240 7.747 1.00 0.00 H new ATOM 0 HD21 LEU A 215 -0.771 2.806 8.143 1.00 0.00 H new ATOM 0 HD22 LEU A 215 -0.257 1.599 9.346 1.00 0.00 H new ATOM 0 HD23 LEU A 215 0.932 2.730 8.657 1.00 0.00 H new ATOM 187 N THR A 216 3.619 0.598 5.490 1.00 0.00 N ATOM 188 CA THR A 216 4.148 1.437 4.436 1.00 0.00 C ATOM 189 C THR A 216 4.247 0.641 3.163 1.00 0.00 C ATOM 190 O THR A 216 3.850 1.113 2.102 1.00 0.00 O ATOM 191 CB THR A 216 5.520 1.982 4.747 1.00 0.00 C ATOM 192 OG1 THR A 216 5.468 2.778 5.923 1.00 0.00 O ATOM 193 CG2 THR A 216 6.008 2.835 3.563 1.00 0.00 C ATOM 0 H THR A 216 4.258 0.437 6.269 1.00 0.00 H new ATOM 0 HA THR A 216 3.462 2.278 4.337 1.00 0.00 H new ATOM 0 HB THR A 216 6.211 1.155 4.910 1.00 0.00 H new ATOM 0 HG1 THR A 216 5.303 2.204 6.700 1.00 0.00 H new ATOM 0 HG21 THR A 216 6.999 3.231 3.784 1.00 0.00 H new ATOM 0 HG22 THR A 216 6.055 2.218 2.665 1.00 0.00 H new ATOM 0 HG23 THR A 216 5.316 3.661 3.400 1.00 0.00 H new ATOM 201 N GLY A 217 4.781 -0.599 3.242 1.00 0.00 N ATOM 202 CA GLY A 217 4.934 -1.419 2.057 1.00 0.00 C ATOM 203 C GLY A 217 3.586 -1.713 1.463 1.00 0.00 C ATOM 204 O GLY A 217 3.416 -1.667 0.246 1.00 0.00 O ATOM 0 H GLY A 217 5.103 -1.033 4.107 1.00 0.00 H new ATOM 0 HA2 GLY A 217 5.559 -0.905 1.327 1.00 0.00 H new ATOM 0 HA3 GLY A 217 5.440 -2.350 2.311 1.00 0.00 H new ATOM 208 N MET A 218 2.590 -2.030 2.316 1.00 0.00 N ATOM 209 CA MET A 218 1.265 -2.336 1.827 1.00 0.00 C ATOM 210 C MET A 218 0.690 -1.109 1.171 1.00 0.00 C ATOM 211 O MET A 218 0.072 -1.189 0.111 1.00 0.00 O ATOM 212 CB MET A 218 0.304 -2.782 2.948 1.00 0.00 C ATOM 213 CG MET A 218 -1.086 -3.165 2.425 1.00 0.00 C ATOM 214 SD MET A 218 -2.173 -3.830 3.723 1.00 0.00 S ATOM 215 CE MET A 218 -2.413 -2.240 4.569 1.00 0.00 C ATOM 0 H MET A 218 2.693 -2.076 3.330 1.00 0.00 H new ATOM 0 HA MET A 218 1.364 -3.162 1.122 1.00 0.00 H new ATOM 0 HB2 MET A 218 0.737 -3.634 3.473 1.00 0.00 H new ATOM 0 HB3 MET A 218 0.204 -1.977 3.676 1.00 0.00 H new ATOM 0 HG2 MET A 218 -1.555 -2.288 1.979 1.00 0.00 H new ATOM 0 HG3 MET A 218 -0.979 -3.906 1.633 1.00 0.00 H new ATOM 0 HE1 MET A 218 -3.473 -2.096 4.780 1.00 0.00 H new ATOM 0 HE2 MET A 218 -1.854 -2.237 5.504 1.00 0.00 H new ATOM 0 HE3 MET A 218 -2.057 -1.431 3.931 1.00 0.00 H new ATOM 225 N THR A 219 0.887 0.067 1.804 1.00 0.00 N ATOM 226 CA THR A 219 0.359 1.303 1.267 1.00 0.00 C ATOM 227 C THR A 219 1.005 1.584 -0.062 1.00 0.00 C ATOM 228 O THR A 219 0.330 1.954 -1.018 1.00 0.00 O ATOM 229 CB THR A 219 0.611 2.488 2.164 1.00 0.00 C ATOM 230 OG1 THR A 219 -0.005 2.278 3.428 1.00 0.00 O ATOM 231 CG2 THR A 219 0.031 3.753 1.507 1.00 0.00 C ATOM 0 H THR A 219 1.404 0.169 2.677 1.00 0.00 H new ATOM 0 HA THR A 219 -0.719 1.170 1.174 1.00 0.00 H new ATOM 0 HB THR A 219 1.684 2.611 2.310 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.471 1.570 3.910 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.211 4.613 2.152 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.513 3.916 0.543 1.00 0.00 H new ATOM 0 HG23 THR A 219 -1.042 3.628 1.360 1.00 0.00 H new ATOM 239 N VAL A 220 2.342 1.407 -0.153 1.00 0.00 N ATOM 240 CA VAL A 220 3.046 1.677 -1.390 1.00 0.00 C ATOM 241 C VAL A 220 2.533 0.755 -2.464 1.00 0.00 C ATOM 242 O VAL A 220 2.271 1.186 -3.586 1.00 0.00 O ATOM 243 CB VAL A 220 4.539 1.482 -1.272 1.00 0.00 C ATOM 244 CG1 VAL A 220 5.170 1.567 -2.676 1.00 0.00 C ATOM 245 CG2 VAL A 220 5.095 2.556 -0.319 1.00 0.00 C ATOM 0 H VAL A 220 2.933 1.083 0.613 1.00 0.00 H new ATOM 0 HA VAL A 220 2.864 2.723 -1.636 1.00 0.00 H new ATOM 0 HB VAL A 220 4.781 0.502 -0.861 1.00 0.00 H new ATOM 0 HG11 VAL A 220 6.248 1.427 -2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 220 4.748 0.789 -3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 220 4.961 2.545 -3.110 1.00 0.00 H new ATOM 0 HG21 VAL A 220 6.173 2.432 -0.220 1.00 0.00 H new ATOM 0 HG22 VAL A 220 4.879 3.546 -0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 220 4.627 2.451 0.660 1.00 0.00 H new ATOM 255 N ALA A 221 2.371 -0.547 -2.142 1.00 0.00 N ATOM 256 CA ALA A 221 1.897 -1.495 -3.125 1.00 0.00 C ATOM 257 C ALA A 221 0.511 -1.101 -3.567 1.00 0.00 C ATOM 258 O ALA A 221 0.187 -1.165 -4.753 1.00 0.00 O ATOM 259 CB ALA A 221 1.833 -2.935 -2.584 1.00 0.00 C ATOM 0 H ALA A 221 2.562 -0.942 -1.221 1.00 0.00 H new ATOM 0 HA ALA A 221 2.607 -1.475 -3.952 1.00 0.00 H new ATOM 0 HB1 ALA A 221 1.470 -3.602 -3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 221 2.828 -3.251 -2.271 1.00 0.00 H new ATOM 0 HB3 ALA A 221 1.155 -2.974 -1.731 1.00 0.00 H new ATOM 265 N GLY A 222 -0.345 -0.682 -2.608 1.00 0.00 N ATOM 266 CA GLY A 222 -1.697 -0.290 -2.939 1.00 0.00 C ATOM 267 C GLY A 222 -1.663 0.917 -3.834 1.00 0.00 C ATOM 268 O GLY A 222 -2.426 1.006 -4.790 1.00 0.00 O ATOM 0 H GLY A 222 -0.111 -0.614 -1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 222 -2.214 -1.111 -3.437 1.00 0.00 H new ATOM 0 HA3 GLY A 222 -2.255 -0.066 -2.030 1.00 0.00 H new ATOM 272 N VAL A 223 -0.763 1.879 -3.540 1.00 0.00 N ATOM 273 CA VAL A 223 -0.672 3.084 -4.337 1.00 0.00 C ATOM 274 C VAL A 223 -0.270 2.718 -5.741 1.00 0.00 C ATOM 275 O VAL A 223 -0.820 3.244 -6.704 1.00 0.00 O ATOM 276 CB VAL A 223 0.334 4.074 -3.798 1.00 0.00 C ATOM 277 CG1 VAL A 223 0.524 5.209 -4.825 1.00 0.00 C ATOM 278 CG2 VAL A 223 -0.178 4.598 -2.444 1.00 0.00 C ATOM 0 H VAL A 223 -0.104 1.831 -2.763 1.00 0.00 H new ATOM 0 HA VAL A 223 -1.653 3.558 -4.309 1.00 0.00 H new ATOM 0 HB VAL A 223 1.306 3.607 -3.639 1.00 0.00 H new ATOM 0 HG11 VAL A 223 1.249 5.928 -4.443 1.00 0.00 H new ATOM 0 HG12 VAL A 223 0.887 4.792 -5.765 1.00 0.00 H new ATOM 0 HG13 VAL A 223 -0.429 5.710 -4.994 1.00 0.00 H new ATOM 0 HG21 VAL A 223 0.536 5.315 -2.038 1.00 0.00 H new ATOM 0 HG22 VAL A 223 -1.143 5.086 -2.584 1.00 0.00 H new ATOM 0 HG23 VAL A 223 -0.290 3.765 -1.750 1.00 0.00 H new ATOM 288 N VAL A 224 0.707 1.799 -5.888 1.00 0.00 N ATOM 289 CA VAL A 224 1.163 1.411 -7.206 1.00 0.00 C ATOM 290 C VAL A 224 0.019 0.785 -7.966 1.00 0.00 C ATOM 291 O VAL A 224 -0.212 1.110 -9.132 1.00 0.00 O ATOM 292 CB VAL A 224 2.299 0.419 -7.161 1.00 0.00 C ATOM 293 CG1 VAL A 224 2.572 -0.098 -8.588 1.00 0.00 C ATOM 294 CG2 VAL A 224 3.527 1.115 -6.546 1.00 0.00 C ATOM 0 H VAL A 224 1.178 1.328 -5.115 1.00 0.00 H new ATOM 0 HA VAL A 224 1.523 2.315 -7.697 1.00 0.00 H new ATOM 0 HB VAL A 224 2.052 -0.443 -6.542 1.00 0.00 H new ATOM 0 HG11 VAL A 224 3.392 -0.816 -8.564 1.00 0.00 H new ATOM 0 HG12 VAL A 224 1.677 -0.583 -8.977 1.00 0.00 H new ATOM 0 HG13 VAL A 224 2.841 0.739 -9.233 1.00 0.00 H new ATOM 0 HG21 VAL A 224 4.360 0.413 -6.505 1.00 0.00 H new ATOM 0 HG22 VAL A 224 3.805 1.972 -7.159 1.00 0.00 H new ATOM 0 HG23 VAL A 224 3.287 1.453 -5.538 1.00 0.00 H new ATOM 304 N LEU A 225 -0.729 -0.139 -7.321 1.00 0.00 N ATOM 305 CA LEU A 225 -1.834 -0.795 -7.989 1.00 0.00 C ATOM 306 C LEU A 225 -2.890 0.217 -8.355 1.00 0.00 C ATOM 307 O LEU A 225 -3.473 0.144 -9.437 1.00 0.00 O ATOM 308 CB LEU A 225 -2.502 -1.877 -7.117 1.00 0.00 C ATOM 309 CG LEU A 225 -1.606 -3.110 -6.907 1.00 0.00 C ATOM 310 CD1 LEU A 225 -2.198 -4.053 -5.848 1.00 0.00 C ATOM 311 CD2 LEU A 225 -1.352 -3.851 -8.230 1.00 0.00 C ATOM 0 H LEU A 225 -0.578 -0.431 -6.356 1.00 0.00 H new ATOM 0 HA LEU A 225 -1.415 -1.272 -8.875 1.00 0.00 H new ATOM 0 HB2 LEU A 225 -2.757 -1.449 -6.147 1.00 0.00 H new ATOM 0 HB3 LEU A 225 -3.437 -2.188 -7.584 1.00 0.00 H new ATOM 0 HG LEU A 225 -0.643 -2.757 -6.538 1.00 0.00 H new ATOM 0 HD11 LEU A 225 -1.543 -4.915 -5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 225 -2.289 -3.524 -4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 225 -3.183 -4.390 -6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 225 -0.716 -4.717 -8.046 1.00 0.00 H new ATOM 0 HD22 LEU A 225 -2.302 -4.182 -8.650 1.00 0.00 H new ATOM 0 HD23 LEU A 225 -0.858 -3.181 -8.933 1.00 0.00 H new ATOM 323 N LEU A 226 -3.161 1.196 -7.464 1.00 0.00 N ATOM 324 CA LEU A 226 -4.178 2.183 -7.751 1.00 0.00 C ATOM 325 C LEU A 226 -3.700 3.070 -8.866 1.00 0.00 C ATOM 326 O LEU A 226 -4.470 3.439 -9.748 1.00 0.00 O ATOM 327 CB LEU A 226 -4.521 3.078 -6.543 1.00 0.00 C ATOM 328 CG LEU A 226 -5.286 2.325 -5.441 1.00 0.00 C ATOM 329 CD1 LEU A 226 -5.388 3.167 -4.159 1.00 0.00 C ATOM 330 CD2 LEU A 226 -6.677 1.884 -5.926 1.00 0.00 C ATOM 0 H LEU A 226 -2.692 1.308 -6.565 1.00 0.00 H new ATOM 0 HA LEU A 226 -5.079 1.633 -8.022 1.00 0.00 H new ATOM 0 HB2 LEU A 226 -3.600 3.486 -6.126 1.00 0.00 H new ATOM 0 HB3 LEU A 226 -5.120 3.924 -6.882 1.00 0.00 H new ATOM 0 HG LEU A 226 -4.718 1.425 -5.204 1.00 0.00 H new ATOM 0 HD11 LEU A 226 -5.934 2.608 -3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 226 -4.387 3.395 -3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 226 -5.916 4.096 -4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 226 -7.191 1.355 -5.124 1.00 0.00 H new ATOM 0 HD22 LEU A 226 -7.257 2.761 -6.213 1.00 0.00 H new ATOM 0 HD23 LEU A 226 -6.570 1.223 -6.786 1.00 0.00 H new ATOM 342 N GLY A 227 -2.399 3.431 -8.848 1.00 0.00 N ATOM 343 CA GLY A 227 -1.851 4.292 -9.872 1.00 0.00 C ATOM 344 C GLY A 227 -1.961 3.608 -11.200 1.00 0.00 C ATOM 345 O GLY A 227 -2.274 4.240 -12.205 1.00 0.00 O ATOM 0 H GLY A 227 -1.730 3.134 -8.137 1.00 0.00 H new ATOM 0 HA2 GLY A 227 -2.388 5.240 -9.892 1.00 0.00 H new ATOM 0 HA3 GLY A 227 -0.808 4.521 -9.652 1.00 0.00 H new ATOM 349 N SER A 228 -1.688 2.286 -11.237 1.00 0.00 N ATOM 350 CA SER A 228 -1.767 1.552 -12.481 1.00 0.00 C ATOM 351 C SER A 228 -3.198 1.541 -12.948 1.00 0.00 C ATOM 352 O SER A 228 -3.473 1.714 -14.133 1.00 0.00 O ATOM 353 CB SER A 228 -1.305 0.089 -12.347 1.00 0.00 C ATOM 354 OG SER A 228 0.077 0.041 -12.019 1.00 0.00 O ATOM 0 H SER A 228 -1.417 1.729 -10.426 1.00 0.00 H new ATOM 0 HA SER A 228 -1.105 2.052 -13.188 1.00 0.00 H new ATOM 0 HB2 SER A 228 -1.887 -0.415 -11.576 1.00 0.00 H new ATOM 0 HB3 SER A 228 -1.484 -0.444 -13.281 1.00 0.00 H new ATOM 0 HG SER A 228 0.208 0.372 -11.106 1.00 0.00 H new ATOM 360 N LEU A 229 -4.144 1.323 -12.008 1.00 0.00 N ATOM 361 CA LEU A 229 -5.549 1.287 -12.353 1.00 0.00 C ATOM 362 C LEU A 229 -5.969 2.624 -12.913 1.00 0.00 C ATOM 363 O LEU A 229 -6.656 2.688 -13.933 1.00 0.00 O ATOM 364 CB LEU A 229 -6.446 0.970 -11.136 1.00 0.00 C ATOM 365 CG LEU A 229 -7.947 0.925 -11.478 1.00 0.00 C ATOM 366 CD1 LEU A 229 -8.257 -0.167 -12.516 1.00 0.00 C ATOM 367 CD2 LEU A 229 -8.799 0.744 -10.211 1.00 0.00 C ATOM 0 H LEU A 229 -3.945 1.173 -11.019 1.00 0.00 H new ATOM 0 HA LEU A 229 -5.675 0.494 -13.090 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -6.148 0.010 -10.715 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -6.279 1.722 -10.365 1.00 0.00 H new ATOM 0 HG LEU A 229 -8.210 1.884 -11.924 1.00 0.00 H new ATOM 0 HD11 LEU A 229 -9.325 -0.170 -12.733 1.00 0.00 H new ATOM 0 HD12 LEU A 229 -7.701 0.033 -13.432 1.00 0.00 H new ATOM 0 HD13 LEU A 229 -7.965 -1.139 -12.119 1.00 0.00 H new ATOM 0 HD21 LEU A 229 -9.854 0.716 -10.483 1.00 0.00 H new ATOM 0 HD22 LEU A 229 -8.526 -0.190 -9.719 1.00 0.00 H new ATOM 0 HD23 LEU A 229 -8.622 1.577 -9.531 1.00 0.00 H new ATOM 379 N PHE A 230 -5.560 3.732 -12.256 1.00 0.00 N ATOM 380 CA PHE A 230 -5.939 5.047 -12.727 1.00 0.00 C ATOM 381 C PHE A 230 -5.278 5.314 -14.054 1.00 0.00 C ATOM 382 O PHE A 230 -5.879 5.922 -14.937 1.00 0.00 O ATOM 383 CB PHE A 230 -5.541 6.184 -11.762 1.00 0.00 C ATOM 384 CG PHE A 230 -6.449 6.320 -10.582 1.00 0.00 C ATOM 385 CD1 PHE A 230 -5.992 6.057 -9.307 1.00 0.00 C ATOM 386 CD2 PHE A 230 -7.761 6.709 -10.753 1.00 0.00 C ATOM 387 CE1 PHE A 230 -6.831 6.182 -8.225 1.00 0.00 C ATOM 388 CE2 PHE A 230 -8.600 6.834 -9.670 1.00 0.00 C ATOM 389 CZ PHE A 230 -8.135 6.570 -8.406 1.00 0.00 C ATOM 0 H PHE A 230 -4.980 3.726 -11.417 1.00 0.00 H new ATOM 0 HA PHE A 230 -7.026 5.041 -12.806 1.00 0.00 H new ATOM 0 HB2 PHE A 230 -4.525 6.009 -11.408 1.00 0.00 H new ATOM 0 HB3 PHE A 230 -5.530 7.126 -12.310 1.00 0.00 H new ATOM 0 HD1 PHE A 230 -4.967 5.751 -9.158 1.00 0.00 H new ATOM 0 HD2 PHE A 230 -8.133 6.917 -11.745 1.00 0.00 H new ATOM 0 HE1 PHE A 230 -6.463 5.975 -7.231 1.00 0.00 H new ATOM 0 HE2 PHE A 230 -9.626 7.140 -9.815 1.00 0.00 H new ATOM 0 HZ PHE A 230 -8.794 6.667 -7.556 1.00 0.00 H new ATOM 399 N SER A 231 -4.011 4.874 -14.217 1.00 0.00 N ATOM 400 CA SER A 231 -3.300 5.103 -15.458 1.00 0.00 C ATOM 401 C SER A 231 -3.993 4.365 -16.571 1.00 0.00 C ATOM 402 O SER A 231 -4.132 4.889 -17.674 1.00 0.00 O ATOM 403 CB SER A 231 -1.838 4.621 -15.418 1.00 0.00 C ATOM 404 OG SER A 231 -1.097 5.382 -14.473 1.00 0.00 O ATOM 0 H SER A 231 -3.481 4.368 -13.507 1.00 0.00 H new ATOM 0 HA SER A 231 -3.298 6.181 -15.618 1.00 0.00 H new ATOM 0 HB2 SER A 231 -1.803 3.564 -15.153 1.00 0.00 H new ATOM 0 HB3 SER A 231 -1.388 4.717 -16.406 1.00 0.00 H new ATOM 0 HG SER A 231 -1.367 5.129 -13.566 1.00 0.00 H new ATOM 410 N ARG A 232 -4.426 3.110 -16.307 1.00 0.00 N ATOM 411 CA ARG A 232 -5.101 2.333 -17.323 1.00 0.00 C ATOM 412 C ARG A 232 -6.396 3.017 -17.664 1.00 0.00 C ATOM 413 O ARG A 232 -6.759 3.132 -18.834 1.00 0.00 O ATOM 414 CB ARG A 232 -5.418 0.892 -16.875 1.00 0.00 C ATOM 415 CG ARG A 232 -6.033 0.048 -17.997 1.00 0.00 C ATOM 416 CD ARG A 232 -6.212 -1.422 -17.604 1.00 0.00 C ATOM 417 NE ARG A 232 -7.262 -1.508 -16.547 1.00 0.00 N ATOM 418 CZ ARG A 232 -7.578 -2.713 -15.986 1.00 0.00 C ATOM 419 NH1 ARG A 232 -6.931 -3.846 -16.388 1.00 0.00 N ATOM 420 NH2 ARG A 232 -8.543 -2.782 -15.025 1.00 0.00 N ATOM 0 H ARG A 232 -4.314 2.638 -15.410 1.00 0.00 H new ATOM 0 HA ARG A 232 -4.430 2.269 -18.180 1.00 0.00 H new ATOM 0 HB2 ARG A 232 -4.503 0.414 -16.526 1.00 0.00 H new ATOM 0 HB3 ARG A 232 -6.105 0.921 -16.029 1.00 0.00 H new ATOM 0 HG2 ARG A 232 -7.001 0.467 -18.271 1.00 0.00 H new ATOM 0 HG3 ARG A 232 -5.398 0.108 -18.881 1.00 0.00 H new ATOM 0 HD2 ARG A 232 -6.501 -2.013 -18.473 1.00 0.00 H new ATOM 0 HD3 ARG A 232 -5.271 -1.833 -17.237 1.00 0.00 H new ATOM 0 HE ARG A 232 -7.746 -0.663 -16.242 1.00 0.00 H new ATOM 0 HH11 ARG A 232 -6.211 -3.794 -17.108 1.00 0.00 H new ATOM 0 HH12 ARG A 232 -7.168 -4.745 -15.968 1.00 0.00 H new ATOM 0 HH21 ARG A 232 -9.027 -1.935 -14.727 1.00 0.00 H new ATOM 0 HH22 ARG A 232 -8.781 -3.680 -14.605 1.00 0.00 H new ATOM 434 N LYS A 233 -7.130 3.477 -16.624 1.00 0.00 N ATOM 435 CA LYS A 233 -8.388 4.157 -16.838 1.00 0.00 C ATOM 436 C LYS A 233 -9.369 3.170 -17.502 1.00 0.00 C ATOM 437 O LYS A 233 -9.964 3.528 -18.557 1.00 0.00 O ATOM 438 CB LYS A 233 -8.257 5.421 -17.721 1.00 0.00 C ATOM 439 CG LYS A 233 -9.354 6.452 -17.442 1.00 0.00 C ATOM 440 CD LYS A 233 -9.178 7.733 -18.265 1.00 0.00 C ATOM 441 CE LYS A 233 -10.272 7.908 -19.318 1.00 0.00 C ATOM 442 NZ LYS A 233 -10.052 9.154 -20.085 1.00 0.00 N ATOM 443 OXT LYS A 233 -9.543 2.049 -16.949 1.00 0.00 O ATOM 0 H LYS A 233 -6.860 3.381 -15.645 1.00 0.00 H new ATOM 0 HA LYS A 233 -8.751 4.491 -15.866 1.00 0.00 H new ATOM 0 HB2 LYS A 233 -7.282 5.878 -17.551 1.00 0.00 H new ATOM 0 HB3 LYS A 233 -8.295 5.131 -18.771 1.00 0.00 H new ATOM 0 HG2 LYS A 233 -10.326 6.012 -17.664 1.00 0.00 H new ATOM 0 HG3 LYS A 233 -9.352 6.702 -16.381 1.00 0.00 H new ATOM 0 HD2 LYS A 233 -9.181 8.594 -17.596 1.00 0.00 H new ATOM 0 HD3 LYS A 233 -8.205 7.714 -18.756 1.00 0.00 H new ATOM 0 HE2 LYS A 233 -10.276 7.053 -19.994 1.00 0.00 H new ATOM 0 HE3 LYS A 233 -11.249 7.938 -18.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 233 -10.803 9.260 -20.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 233 -10.071 9.968 -19.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 233 -9.128 9.111 -20.560 1.00 0.00 H new TER 457 LYS A 233