USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 28 ASN : amide:sc= 0.971 K(o=2.1,f=-0.89) USER MOD Set 1.2: A 32 ASN : amide:sc= 1.17 K(o=2.1,f=-0.15) USER MOD Single : A 8 HIS : no HE2:sc= -0.681 K(o=-0.68,f=-2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 64:sc= 0.44 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00358 USER MOD Single : A 24 ASN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 27 ASN : amide:sc= 0.215 X(o=0.22,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 7 -13.477 -4.662 -10.620 1.00 0.00 N ATOM 82 CA VAL A 7 -14.094 -3.314 -10.482 1.00 0.00 C ATOM 83 C VAL A 7 -14.698 -3.016 -9.091 1.00 0.00 C ATOM 84 O VAL A 7 -14.243 -2.093 -8.419 1.00 0.00 O ATOM 85 CB VAL A 7 -15.130 -3.082 -11.602 1.00 0.00 C ATOM 86 CG1 VAL A 7 -14.408 -2.919 -12.949 1.00 0.00 C ATOM 87 CG2 VAL A 7 -16.080 -4.259 -11.808 1.00 0.00 C ATOM 0 HA VAL A 7 -13.275 -2.603 -10.585 1.00 0.00 H new ATOM 0 HB VAL A 7 -15.691 -2.200 -11.293 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -15.142 -2.755 -13.738 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -13.733 -2.065 -12.899 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.836 -3.821 -13.167 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -16.780 -4.025 -12.610 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -15.507 -5.147 -12.074 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -16.633 -4.446 -10.887 1.00 0.00 H new ATOM 97 N HIS A 8 -15.691 -3.800 -8.649 1.00 0.00 N ATOM 98 CA HIS A 8 -16.563 -3.646 -7.453 1.00 0.00 C ATOM 99 C HIS A 8 -17.254 -2.289 -7.279 1.00 0.00 C ATOM 100 O HIS A 8 -18.461 -2.187 -7.486 1.00 0.00 O ATOM 101 CB HIS A 8 -15.852 -4.127 -6.156 1.00 0.00 C ATOM 102 CG HIS A 8 -15.292 -5.524 -6.230 1.00 0.00 C ATOM 103 ND1 HIS A 8 -14.306 -5.891 -7.113 1.00 0.00 N ATOM 104 CD2 HIS A 8 -15.726 -6.628 -5.554 1.00 0.00 C ATOM 105 CE1 HIS A 8 -14.186 -7.220 -7.057 1.00 0.00 C ATOM 106 NE2 HIS A 8 -15.023 -7.696 -6.102 1.00 0.00 N ATOM 0 H HIS A 8 -15.936 -4.645 -9.164 1.00 0.00 H new ATOM 0 HA HIS A 8 -17.400 -4.314 -7.656 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -15.041 -3.436 -5.924 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -16.560 -4.077 -5.329 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -13.763 -5.262 -7.705 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -16.459 -6.664 -4.762 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -13.530 -7.818 -7.672 1.00 0.00 H new ATOM 113 N CYS A 9 -16.540 -1.258 -6.817 1.00 0.00 N ATOM 114 CA CYS A 9 -17.011 0.105 -6.486 1.00 0.00 C ATOM 115 C CYS A 9 -18.025 0.252 -5.316 1.00 0.00 C ATOM 116 O CYS A 9 -17.821 1.107 -4.447 1.00 0.00 O ATOM 117 CB CYS A 9 -17.430 0.838 -7.765 1.00 0.00 C ATOM 118 SG CYS A 9 -16.758 2.508 -7.990 1.00 0.00 S ATOM 0 H CYS A 9 -15.539 -1.355 -6.649 1.00 0.00 H new ATOM 0 HA CYS A 9 -16.145 0.602 -6.049 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -17.133 0.231 -8.620 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -18.518 0.902 -7.782 1.00 0.00 H new ATOM 121 N GLY A 10 -19.080 -0.562 -5.270 1.00 0.00 N ATOM 122 CA GLY A 10 -20.224 -0.455 -4.348 1.00 0.00 C ATOM 123 C GLY A 10 -19.937 -0.659 -2.846 1.00 0.00 C ATOM 124 O GLY A 10 -20.769 -0.307 -2.001 1.00 0.00 O ATOM 0 H GLY A 10 -19.170 -1.356 -5.904 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -20.671 0.531 -4.476 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.973 -1.186 -4.652 1.00 0.00 H new ATOM 128 N LYS A 11 -18.768 -1.202 -2.494 1.00 0.00 N ATOM 129 CA LYS A 11 -18.270 -1.338 -1.117 1.00 0.00 C ATOM 130 C LYS A 11 -18.019 0.040 -0.492 1.00 0.00 C ATOM 131 O LYS A 11 -18.490 0.310 0.612 1.00 0.00 O ATOM 132 CB LYS A 11 -17.001 -2.217 -1.100 1.00 0.00 C ATOM 133 CG LYS A 11 -16.558 -2.535 0.342 1.00 0.00 C ATOM 134 CD LYS A 11 -15.320 -3.429 0.405 1.00 0.00 C ATOM 135 CE LYS A 11 -15.613 -4.873 -0.035 1.00 0.00 C ATOM 136 NZ LYS A 11 -14.393 -5.715 0.124 1.00 0.00 N ATOM 0 H LYS A 11 -18.116 -1.574 -3.185 1.00 0.00 H new ATOM 0 HA LYS A 11 -19.029 -1.832 -0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.193 -3.146 -1.637 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.195 -1.705 -1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.352 -1.602 0.867 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.378 -3.023 0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.540 -3.010 -0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.931 -3.435 1.423 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.428 -5.284 0.560 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.940 -4.885 -1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.602 -6.689 -0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.626 -5.329 -0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.099 -5.716 1.122 1.00 0.00 H new ATOM 142 N HIS A 12 -17.259 0.889 -1.210 1.00 0.00 N ATOM 143 CA HIS A 12 -16.858 2.252 -0.823 1.00 0.00 C ATOM 144 C HIS A 12 -16.377 3.079 -2.025 1.00 0.00 C ATOM 145 O HIS A 12 -16.867 4.179 -2.254 1.00 0.00 O ATOM 146 CB HIS A 12 -15.780 2.150 0.284 1.00 0.00 C ATOM 147 CG HIS A 12 -15.280 3.500 0.716 1.00 0.00 C ATOM 148 ND1 HIS A 12 -15.993 4.429 1.463 1.00 0.00 N ATOM 149 CD2 HIS A 12 -14.057 4.039 0.419 1.00 0.00 C ATOM 150 CE1 HIS A 12 -15.215 5.524 1.609 1.00 0.00 C ATOM 151 NE2 HIS A 12 -14.044 5.308 0.981 1.00 0.00 N ATOM 0 H HIS A 12 -16.889 0.627 -2.124 1.00 0.00 H new ATOM 0 HA HIS A 12 -17.725 2.785 -0.434 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -16.194 1.625 1.145 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -14.943 1.554 -0.080 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -13.261 3.570 -0.141 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -15.487 6.423 2.141 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.271 5.971 0.927 1.00 0.00 H new ATOM 158 N SER A 13 -15.417 2.557 -2.794 1.00 0.00 N ATOM 159 CA SER A 13 -14.874 3.090 -4.053 1.00 0.00 C ATOM 160 C SER A 13 -14.408 1.933 -4.963 1.00 0.00 C ATOM 161 O SER A 13 -14.378 0.773 -4.550 1.00 0.00 O ATOM 162 CB SER A 13 -13.734 4.057 -3.731 1.00 0.00 C ATOM 163 OG SER A 13 -13.350 4.786 -4.888 1.00 0.00 O ATOM 0 H SER A 13 -14.962 1.682 -2.534 1.00 0.00 H new ATOM 0 HA SER A 13 -15.646 3.636 -4.596 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.047 4.747 -2.948 1.00 0.00 H new ATOM 0 HB3 SER A 13 -12.879 3.503 -3.344 1.00 0.00 H new ATOM 0 HG SER A 13 -12.621 5.400 -4.661 1.00 0.00 H new ATOM 167 N CYS A 14 -14.082 2.241 -6.221 1.00 0.00 N ATOM 168 CA CYS A 14 -13.692 1.317 -7.292 1.00 0.00 C ATOM 169 C CYS A 14 -12.337 0.626 -6.977 1.00 0.00 C ATOM 170 O CYS A 14 -11.280 0.950 -7.516 1.00 0.00 O ATOM 171 CB CYS A 14 -13.697 2.095 -8.623 1.00 0.00 C ATOM 172 SG CYS A 14 -15.312 2.267 -9.437 1.00 0.00 S ATOM 0 H CYS A 14 -14.083 3.209 -6.541 1.00 0.00 H new ATOM 0 HA CYS A 14 -14.408 0.499 -7.374 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.296 3.092 -8.440 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.015 1.599 -9.314 1.00 0.00 H new ATOM 175 N THR A 15 -12.381 -0.352 -6.072 1.00 0.00 N ATOM 176 CA THR A 15 -11.226 -1.044 -5.464 1.00 0.00 C ATOM 177 C THR A 15 -10.563 -2.047 -6.410 1.00 0.00 C ATOM 178 O THR A 15 -9.498 -2.568 -6.084 1.00 0.00 O ATOM 179 CB THR A 15 -11.680 -1.740 -4.156 1.00 0.00 C ATOM 180 OG1 THR A 15 -12.152 -0.764 -3.248 1.00 0.00 O ATOM 181 CG2 THR A 15 -10.580 -2.530 -3.413 1.00 0.00 C ATOM 0 H THR A 15 -13.269 -0.708 -5.719 1.00 0.00 H new ATOM 0 HA THR A 15 -10.468 -0.292 -5.244 1.00 0.00 H new ATOM 0 HB THR A 15 -12.442 -2.452 -4.473 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.949 -0.330 -3.619 1.00 0.00 H new ATOM 0 HG21 THR A 15 -10.999 -2.978 -2.512 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.194 -3.315 -4.063 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.769 -1.855 -3.139 1.00 0.00 H new ATOM 189 N VAL A 16 -11.192 -2.382 -7.549 1.00 0.00 N ATOM 190 CA VAL A 16 -10.945 -3.522 -8.463 1.00 0.00 C ATOM 191 C VAL A 16 -11.061 -4.901 -7.806 1.00 0.00 C ATOM 192 O VAL A 16 -11.746 -5.762 -8.343 1.00 0.00 O ATOM 193 CB VAL A 16 -9.669 -3.408 -9.348 1.00 0.00 C ATOM 194 CG1 VAL A 16 -9.560 -2.035 -10.019 1.00 0.00 C ATOM 195 CG2 VAL A 16 -8.312 -3.675 -8.715 1.00 0.00 C ATOM 0 H VAL A 16 -11.963 -1.808 -7.891 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.782 -3.438 -9.156 1.00 0.00 H new ATOM 0 HB VAL A 16 -9.851 -4.229 -10.041 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.656 -1.998 -10.627 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.431 -1.870 -10.653 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.515 -1.259 -9.255 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.530 -3.554 -9.465 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.145 -2.970 -7.900 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.286 -4.693 -8.325 1.00 0.00 H new ATOM 205 N ASP A 17 -10.445 -5.080 -6.635 1.00 0.00 N ATOM 206 CA ASP A 17 -10.097 -6.258 -5.819 1.00 0.00 C ATOM 207 C ASP A 17 -8.589 -6.259 -5.468 1.00 0.00 C ATOM 208 O ASP A 17 -8.140 -7.130 -4.712 1.00 0.00 O ATOM 209 CB ASP A 17 -10.565 -7.613 -6.402 1.00 0.00 C ATOM 210 CG ASP A 17 -9.998 -7.995 -7.789 1.00 0.00 C ATOM 211 OD1 ASP A 17 -8.804 -7.705 -8.077 1.00 0.00 O ATOM 212 OD2 ASP A 17 -10.734 -8.658 -8.569 1.00 0.00 O ATOM 0 H ASP A 17 -10.118 -4.246 -6.147 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.668 -6.156 -4.896 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -10.299 -8.399 -5.695 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -11.653 -7.599 -6.469 1.00 0.00 H new ATOM 215 N TRP A 18 -7.815 -5.290 -5.976 1.00 0.00 N ATOM 216 CA TRP A 18 -6.353 -5.289 -5.894 1.00 0.00 C ATOM 217 C TRP A 18 -5.766 -4.471 -4.728 1.00 0.00 C ATOM 218 O TRP A 18 -4.565 -4.190 -4.687 1.00 0.00 O ATOM 219 CB TRP A 18 -5.659 -5.104 -7.254 1.00 0.00 C ATOM 220 CG TRP A 18 -5.203 -3.777 -7.767 1.00 0.00 C ATOM 221 CD1 TRP A 18 -4.315 -3.618 -8.782 1.00 0.00 C ATOM 222 CD2 TRP A 18 -5.516 -2.439 -7.292 1.00 0.00 C ATOM 223 NE1 TRP A 18 -4.036 -2.272 -8.941 1.00 0.00 N ATOM 224 CE2 TRP A 18 -4.671 -1.515 -7.975 1.00 0.00 C ATOM 225 CE3 TRP A 18 -6.385 -1.941 -6.318 1.00 0.00 C ATOM 226 CZ2 TRP A 18 -4.627 -0.162 -7.604 1.00 0.00 C ATOM 227 CZ3 TRP A 18 -6.332 -0.611 -5.921 1.00 0.00 C ATOM 228 CH2 TRP A 18 -5.422 0.273 -6.522 1.00 0.00 C ATOM 0 H TRP A 18 -8.194 -4.476 -6.461 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.093 -6.308 -5.607 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -4.780 -5.748 -7.241 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -6.339 -5.507 -8.004 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -3.893 -4.417 -9.373 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.440 -1.889 -9.675 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.110 -2.601 -5.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.996 0.534 -8.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.994 -0.255 -5.146 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.330 1.285 -6.157 1.00 0.00 H new ATOM 237 N GLY A 19 -6.598 -4.049 -3.773 1.00 0.00 N ATOM 238 CA GLY A 19 -6.163 -3.246 -2.618 1.00 0.00 C ATOM 239 C GLY A 19 -5.160 -3.988 -1.718 1.00 0.00 C ATOM 240 O GLY A 19 -4.390 -3.369 -0.991 1.00 0.00 O ATOM 0 H GLY A 19 -7.597 -4.253 -3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.709 -2.322 -2.975 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.035 -2.965 -2.028 1.00 0.00 H new ATOM 244 N THR A 20 -5.097 -5.324 -1.842 1.00 0.00 N ATOM 245 CA THR A 20 -4.011 -6.175 -1.328 1.00 0.00 C ATOM 246 C THR A 20 -2.683 -6.050 -2.109 1.00 0.00 C ATOM 247 O THR A 20 -1.622 -6.119 -1.498 1.00 0.00 O ATOM 248 CB THR A 20 -4.432 -7.654 -1.354 1.00 0.00 C ATOM 249 OG1 THR A 20 -4.906 -8.013 -2.639 1.00 0.00 O ATOM 250 CG2 THR A 20 -5.544 -7.925 -0.324 1.00 0.00 C ATOM 0 H THR A 20 -5.824 -5.859 -2.318 1.00 0.00 H new ATOM 0 HA THR A 20 -3.834 -5.822 -0.312 1.00 0.00 H new ATOM 0 HB THR A 20 -3.554 -8.250 -1.105 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.168 -8.957 -2.639 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.825 -8.977 -0.361 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.182 -7.681 0.675 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.413 -7.309 -0.556 1.00 0.00 H new ATOM 258 N ALA A 21 -2.717 -5.835 -3.427 1.00 0.00 N ATOM 259 CA ALA A 21 -1.571 -5.605 -4.310 1.00 0.00 C ATOM 260 C ALA A 21 -0.840 -4.302 -3.934 1.00 0.00 C ATOM 261 O ALA A 21 0.273 -4.334 -3.400 1.00 0.00 O ATOM 262 CB ALA A 21 -2.011 -5.578 -5.782 1.00 0.00 C ATOM 0 H ALA A 21 -3.600 -5.816 -3.937 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.874 -6.433 -4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.143 -5.406 -6.418 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.468 -6.533 -6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.735 -4.776 -5.931 1.00 0.00 H new ATOM 268 N ILE A 22 -1.492 -3.158 -4.150 1.00 0.00 N ATOM 269 CA ILE A 22 -1.011 -1.823 -3.729 1.00 0.00 C ATOM 270 C ILE A 22 -0.729 -1.721 -2.227 1.00 0.00 C ATOM 271 O ILE A 22 0.291 -1.172 -1.828 1.00 0.00 O ATOM 272 CB ILE A 22 -1.974 -0.699 -4.157 1.00 0.00 C ATOM 273 CG1 ILE A 22 -3.443 -1.002 -3.795 1.00 0.00 C ATOM 274 CG2 ILE A 22 -1.842 -0.446 -5.659 1.00 0.00 C ATOM 275 CD1 ILE A 22 -4.185 0.254 -3.343 1.00 0.00 C ATOM 0 H ILE A 22 -2.390 -3.124 -4.633 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.061 -1.692 -4.248 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.691 0.196 -3.604 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.949 -1.432 -4.659 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.476 -1.749 -3.002 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.525 0.350 -5.955 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.819 -0.150 -5.890 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.088 -1.357 -6.204 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.216 -0.001 -3.097 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.694 0.670 -2.463 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.175 0.991 -4.146 1.00 0.00 H new ATOM 285 N GLY A 23 -1.608 -2.331 -1.434 1.00 0.00 N ATOM 286 CA GLY A 23 -1.415 -2.574 0.004 1.00 0.00 C ATOM 287 C GLY A 23 -0.028 -3.147 0.348 1.00 0.00 C ATOM 288 O GLY A 23 0.738 -2.510 1.062 1.00 0.00 O ATOM 0 H GLY A 23 -2.501 -2.682 -1.779 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.558 -1.639 0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.182 -3.265 0.354 1.00 0.00 H new ATOM 292 N ASN A 24 0.289 -4.360 -0.139 1.00 0.00 N ATOM 293 CA ASN A 24 1.572 -5.040 0.115 1.00 0.00 C ATOM 294 C ASN A 24 2.787 -4.296 -0.495 1.00 0.00 C ATOM 295 O ASN A 24 3.840 -4.252 0.141 1.00 0.00 O ATOM 296 CB ASN A 24 1.508 -6.493 -0.388 1.00 0.00 C ATOM 297 CG ASN A 24 0.866 -7.411 0.633 1.00 0.00 C ATOM 298 OD1 ASN A 24 1.495 -7.883 1.572 1.00 0.00 O ATOM 299 ND2 ASN A 24 -0.399 -7.698 0.498 1.00 0.00 N ATOM 0 H ASN A 24 -0.345 -4.902 -0.726 1.00 0.00 H new ATOM 0 HA ASN A 24 1.727 -5.037 1.194 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.942 -6.531 -1.319 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.515 -6.845 -0.612 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.857 -8.311 1.172 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.930 -7.309 -0.281 1.00 0.00 H new ATOM 304 N ILE A 25 2.657 -3.675 -1.669 1.00 0.00 N ATOM 305 CA ILE A 25 3.696 -2.819 -2.285 1.00 0.00 C ATOM 306 C ILE A 25 4.038 -1.639 -1.363 1.00 0.00 C ATOM 307 O ILE A 25 5.210 -1.444 -1.044 1.00 0.00 O ATOM 308 CB ILE A 25 3.263 -2.383 -3.693 1.00 0.00 C ATOM 309 CG1 ILE A 25 3.230 -3.624 -4.624 1.00 0.00 C ATOM 310 CG2 ILE A 25 4.197 -1.305 -4.267 1.00 0.00 C ATOM 311 CD1 ILE A 25 2.445 -3.389 -5.931 1.00 0.00 C ATOM 0 H ILE A 25 1.813 -3.749 -2.237 1.00 0.00 H new ATOM 0 HA ILE A 25 4.616 -3.392 -2.406 1.00 0.00 H new ATOM 0 HB ILE A 25 2.267 -1.944 -3.628 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.252 -3.912 -4.870 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.784 -4.461 -4.086 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.858 -1.023 -5.264 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.184 -0.429 -3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.212 -1.697 -4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.462 -4.297 -6.534 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.413 -3.130 -5.694 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.904 -2.573 -6.490 1.00 0.00 H new ATOM 321 N GLY A 26 3.026 -0.905 -0.875 1.00 0.00 N ATOM 322 CA GLY A 26 3.146 0.152 0.128 1.00 0.00 C ATOM 323 C GLY A 26 3.901 -0.275 1.382 1.00 0.00 C ATOM 324 O GLY A 26 4.884 0.375 1.775 1.00 0.00 O ATOM 0 H GLY A 26 2.064 -1.041 -1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.654 1.007 -0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.148 0.486 0.412 1.00 0.00 H new ATOM 328 N ASN A 27 3.528 -1.402 1.974 1.00 0.00 N ATOM 329 CA ASN A 27 4.223 -2.094 3.069 1.00 0.00 C ATOM 330 C ASN A 27 5.709 -2.351 2.769 1.00 0.00 C ATOM 331 O ASN A 27 6.616 -1.950 3.515 1.00 0.00 O ATOM 332 CB ASN A 27 3.408 -3.389 3.364 1.00 0.00 C ATOM 333 CG ASN A 27 4.203 -4.645 3.711 1.00 0.00 C ATOM 334 OD1 ASN A 27 4.397 -4.966 4.873 1.00 0.00 O ATOM 335 ND2 ASN A 27 4.644 -5.408 2.722 1.00 0.00 N ATOM 0 H ASN A 27 2.681 -1.894 1.690 1.00 0.00 H new ATOM 0 HA ASN A 27 4.258 -1.468 3.960 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.728 -3.180 4.190 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.793 -3.608 2.491 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.149 -6.270 2.929 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.478 -5.134 1.754 1.00 0.00 H new ATOM 340 N ASN A 28 5.966 -3.059 1.668 1.00 0.00 N ATOM 341 CA ASN A 28 7.253 -3.605 1.293 1.00 0.00 C ATOM 342 C ASN A 28 8.219 -2.443 1.038 1.00 0.00 C ATOM 343 O ASN A 28 9.330 -2.474 1.539 1.00 0.00 O ATOM 344 CB ASN A 28 7.040 -4.558 0.091 1.00 0.00 C ATOM 345 CG ASN A 28 8.284 -5.286 -0.390 1.00 0.00 C ATOM 346 OD1 ASN A 28 9.317 -5.339 0.264 1.00 0.00 O ATOM 347 ND2 ASN A 28 8.212 -5.898 -1.549 1.00 0.00 N ATOM 0 H ASN A 28 5.239 -3.273 0.985 1.00 0.00 H new ATOM 0 HA ASN A 28 7.710 -4.204 2.081 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.289 -5.299 0.365 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.632 -3.982 -0.740 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.016 -6.416 -1.903 1.00 0.00 H new ATOM 0 HD22 ASN A 28 7.352 -5.855 -2.096 1.00 0.00 H new ATOM 352 N ALA A 29 7.757 -1.388 0.380 1.00 0.00 N ATOM 353 CA ALA A 29 8.527 -0.171 0.237 1.00 0.00 C ATOM 354 C ALA A 29 8.749 0.605 1.539 1.00 0.00 C ATOM 355 O ALA A 29 9.883 0.994 1.836 1.00 0.00 O ATOM 356 CB ALA A 29 7.819 0.746 -0.776 1.00 0.00 C ATOM 0 H ALA A 29 6.840 -1.357 -0.066 1.00 0.00 H new ATOM 0 HA ALA A 29 9.517 -0.477 -0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.389 1.667 -0.893 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.748 0.239 -1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.818 0.982 -0.415 1.00 0.00 H new ATOM 362 N ALA A 30 7.708 0.798 2.358 1.00 0.00 N ATOM 363 CA ALA A 30 7.815 1.515 3.634 1.00 0.00 C ATOM 364 C ALA A 30 8.825 0.867 4.610 1.00 0.00 C ATOM 365 O ALA A 30 9.218 1.528 5.570 1.00 0.00 O ATOM 366 CB ALA A 30 6.418 1.691 4.247 1.00 0.00 C ATOM 0 H ALA A 30 6.767 0.461 2.154 1.00 0.00 H new ATOM 0 HA ALA A 30 8.226 2.504 3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.501 2.224 5.194 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.790 2.262 3.563 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.970 0.712 4.419 1.00 0.00 H new ATOM 372 N ALA A 31 9.337 -0.336 4.301 1.00 0.00 N ATOM 373 CA ALA A 31 10.698 -0.713 4.702 1.00 0.00 C ATOM 374 C ALA A 31 11.763 -0.866 3.611 1.00 0.00 C ATOM 375 O ALA A 31 12.720 -0.094 3.572 1.00 0.00 O ATOM 376 CB ALA A 31 10.560 -1.942 5.599 1.00 0.00 C ATOM 0 H ALA A 31 8.834 -1.055 3.781 1.00 0.00 H new ATOM 0 HA ALA A 31 11.124 0.142 5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.548 -2.266 5.927 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.953 -1.691 6.469 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.081 -2.747 5.042 1.00 0.00 H new ATOM 382 N ASN A 32 11.690 -1.899 2.787 1.00 0.00 N ATOM 383 CA ASN A 32 12.786 -2.456 1.985 1.00 0.00 C ATOM 384 C ASN A 32 13.304 -1.532 0.885 1.00 0.00 C ATOM 385 O ASN A 32 14.307 -1.847 0.237 1.00 0.00 O ATOM 386 CB ASN A 32 12.295 -3.793 1.388 1.00 0.00 C ATOM 387 CG ASN A 32 12.106 -4.868 2.459 1.00 0.00 C ATOM 388 OD1 ASN A 32 12.964 -5.072 3.318 1.00 0.00 O ATOM 389 ND2 ASN A 32 11.043 -5.625 2.429 1.00 0.00 N ATOM 0 H ASN A 32 10.816 -2.406 2.646 1.00 0.00 H new ATOM 0 HA ASN A 32 13.641 -2.596 2.646 1.00 0.00 H new ATOM 0 HB2 ASN A 32 11.351 -3.632 0.867 1.00 0.00 H new ATOM 0 HB3 ASN A 32 13.013 -4.143 0.646 1.00 0.00 H new ATOM 0 HD21 ASN A 32 10.931 -6.374 3.112 1.00 0.00 H new ATOM 0 HD22 ASN A 32 10.324 -5.467 1.723 1.00 0.00 H new ATOM 394 N TRP A 33 12.621 -0.418 0.629 1.00 0.00 N ATOM 395 CA TRP A 33 13.023 0.507 -0.412 1.00 0.00 C ATOM 396 C TRP A 33 14.177 1.401 0.042 1.00 0.00 C ATOM 397 O TRP A 33 14.960 1.862 -0.780 1.00 0.00 O ATOM 398 CB TRP A 33 11.817 1.344 -0.801 1.00 0.00 C ATOM 399 CG TRP A 33 11.140 0.957 -2.083 1.00 0.00 C ATOM 400 CD1 TRP A 33 10.609 1.785 -3.007 1.00 0.00 C ATOM 401 CD2 TRP A 33 10.690 -0.384 -2.436 1.00 0.00 C ATOM 402 NE1 TRP A 33 9.764 1.050 -3.826 1.00 0.00 N ATOM 403 CE2 TRP A 33 9.647 -0.264 -3.386 1.00 0.00 C ATOM 404 CE3 TRP A 33 10.950 -1.668 -1.911 1.00 0.00 C ATOM 405 CZ2 TRP A 33 8.754 -1.316 -3.632 1.00 0.00 C ATOM 406 CZ3 TRP A 33 10.067 -2.727 -2.142 1.00 0.00 C ATOM 407 CH2 TRP A 33 8.931 -2.518 -2.918 1.00 0.00 C ATOM 0 H TRP A 33 11.781 -0.139 1.136 1.00 0.00 H new ATOM 0 HA TRP A 33 13.382 -0.057 -1.273 1.00 0.00 H new ATOM 0 HB2 TRP A 33 11.085 1.290 0.005 1.00 0.00 H new ATOM 0 HB3 TRP A 33 12.130 2.385 -0.877 1.00 0.00 H new ATOM 0 HD1 TRP A 33 10.808 2.843 -3.094 1.00 0.00 H new ATOM 0 HE1 TRP A 33 9.289 1.426 -4.647 1.00 0.00 H new ATOM 0 HE3 TRP A 33 11.841 -1.834 -1.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 7.953 -1.208 -4.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 10.265 -3.701 -1.721 1.00 0.00 H new ATOM 0 HH2 TRP A 33 8.175 -3.287 -2.974 1.00 0.00 H new ATOM 416 N ALA A 34 14.220 1.701 1.352 1.00 0.00 N ATOM 417 CA ALA A 34 14.990 2.798 1.951 1.00 0.00 C ATOM 418 C ALA A 34 15.573 2.488 3.335 1.00 0.00 C ATOM 419 O ALA A 34 16.581 3.100 3.705 1.00 0.00 O ATOM 420 CB ALA A 34 14.058 4.020 2.033 1.00 0.00 C ATOM 0 H ALA A 34 13.699 1.164 2.046 1.00 0.00 H new ATOM 0 HA ALA A 34 15.858 2.978 1.317 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.596 4.859 2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.723 4.290 1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.194 3.778 2.651 1.00 0.00 H new