USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.17 (180deg=-1.17) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0107 USER MOD Single : A 7 THR OG1 : rot 159:sc= -0.0212 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00374 K(o=-0.0037,f=-0.65) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= 2.39 (180deg=2.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.000 9.351 -1.117 1.00 0.00 N ATOM 2 CA GLY A 1 5.215 9.966 -2.160 1.00 0.00 C ATOM 3 C GLY A 1 5.175 9.103 -3.400 1.00 0.00 C ATOM 4 O GLY A 1 5.137 9.607 -4.520 1.00 0.00 O ATOM 0 H3 GLY A 1 6.008 9.967 -0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.200 10.137 -1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.635 10.941 -2.407 1.00 0.00 H new ATOM 8 N SER A 2 5.189 7.791 -3.202 1.00 0.00 N ATOM 9 CA SER A 2 5.160 6.852 -4.315 1.00 0.00 C ATOM 10 C SER A 2 4.455 5.558 -3.925 1.00 0.00 C ATOM 11 O SER A 2 4.413 5.185 -2.746 1.00 0.00 O ATOM 12 CB SER A 2 6.580 6.545 -4.796 1.00 0.00 C ATOM 13 OG SER A 2 7.261 7.728 -5.177 1.00 0.00 O ATOM 0 H SER A 2 5.220 7.353 -2.281 1.00 0.00 H new ATOM 0 HA SER A 2 4.602 7.318 -5.127 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.134 6.043 -4.003 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.540 5.858 -5.641 1.00 0.00 H new ATOM 0 HG SER A 2 8.166 7.502 -5.478 1.00 0.00 H new ATOM 19 N LEU A 3 3.904 4.884 -4.927 1.00 0.00 N ATOM 20 CA LEU A 3 3.196 3.624 -4.730 1.00 0.00 C ATOM 21 C LEU A 3 4.173 2.522 -4.340 1.00 0.00 C ATOM 22 O LEU A 3 5.264 2.426 -4.898 1.00 0.00 O ATOM 23 CB LEU A 3 2.464 3.222 -6.015 1.00 0.00 C ATOM 24 CG LEU A 3 1.435 4.229 -6.533 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.931 3.813 -7.906 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.272 4.357 -5.562 1.00 0.00 C ATOM 0 H LEU A 3 3.935 5.194 -5.898 1.00 0.00 H new ATOM 0 HA LEU A 3 2.471 3.760 -3.928 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.205 3.053 -6.796 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.960 2.271 -5.842 1.00 0.00 H new ATOM 0 HG LEU A 3 1.921 5.201 -6.618 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.200 4.539 -8.261 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.768 3.770 -8.603 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.464 2.831 -7.840 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.448 5.078 -5.950 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.212 3.388 -5.445 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.641 4.697 -4.595 1.00 0.00 H new ATOM 38 N CYS A 4 3.784 1.697 -3.381 1.00 0.00 N ATOM 39 CA CYS A 4 4.637 0.609 -2.928 1.00 0.00 C ATOM 40 C CYS A 4 4.509 -0.604 -3.840 1.00 0.00 C ATOM 41 O CYS A 4 5.494 -1.286 -4.123 1.00 0.00 O ATOM 42 CB CYS A 4 4.296 0.232 -1.490 1.00 0.00 C ATOM 43 SG CYS A 4 4.561 1.590 -0.308 1.00 0.00 S ATOM 0 H CYS A 4 2.886 1.759 -2.902 1.00 0.00 H new ATOM 0 HA CYS A 4 5.671 0.951 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.254 -0.084 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.903 -0.623 -1.192 1.00 0.00 H new ATOM 48 N GLY A 5 3.290 -0.873 -4.285 1.00 0.00 N ATOM 49 CA GLY A 5 3.048 -2.011 -5.148 1.00 0.00 C ATOM 50 C GLY A 5 1.947 -2.881 -4.592 1.00 0.00 C ATOM 51 O GLY A 5 1.181 -3.493 -5.336 1.00 0.00 O ATOM 0 H GLY A 5 2.461 -0.321 -4.063 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.776 -1.665 -6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.962 -2.595 -5.252 1.00 0.00 H new ATOM 55 N ASP A 6 1.865 -2.907 -3.274 1.00 0.00 N ATOM 56 CA ASP A 6 0.855 -3.676 -2.569 1.00 0.00 C ATOM 57 C ASP A 6 -0.408 -2.844 -2.392 1.00 0.00 C ATOM 58 O ASP A 6 -0.363 -1.611 -2.369 1.00 0.00 O ATOM 59 CB ASP A 6 1.373 -4.154 -1.203 1.00 0.00 C ATOM 60 CG ASP A 6 2.538 -3.333 -0.672 1.00 0.00 C ATOM 61 OD1 ASP A 6 2.484 -2.090 -0.749 1.00 0.00 O ATOM 62 OD2 ASP A 6 3.507 -3.935 -0.164 1.00 0.00 O ATOM 0 H ASP A 6 2.498 -2.394 -2.661 1.00 0.00 H new ATOM 0 HA ASP A 6 0.621 -4.557 -3.167 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.556 -4.119 -0.482 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.682 -5.196 -1.285 1.00 0.00 H new ATOM 67 N THR A 7 -1.537 -3.522 -2.292 1.00 0.00 N ATOM 68 CA THR A 7 -2.815 -2.857 -2.137 1.00 0.00 C ATOM 69 C THR A 7 -3.519 -3.331 -0.869 1.00 0.00 C ATOM 70 O THR A 7 -3.241 -4.418 -0.364 1.00 0.00 O ATOM 71 CB THR A 7 -3.708 -3.098 -3.365 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.700 -4.487 -3.709 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.226 -2.278 -4.552 1.00 0.00 C ATOM 0 H THR A 7 -1.593 -4.540 -2.316 1.00 0.00 H new ATOM 0 HA THR A 7 -2.630 -1.786 -2.051 1.00 0.00 H new ATOM 0 HB THR A 7 -4.723 -2.789 -3.116 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.490 -4.695 -4.250 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.873 -2.464 -5.410 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.256 -1.218 -4.298 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.204 -2.563 -4.800 1.00 0.00 H new ATOM 81 N CYS A 8 -4.410 -2.507 -0.343 1.00 0.00 N ATOM 82 CA CYS A 8 -5.118 -2.845 0.885 1.00 0.00 C ATOM 83 C CYS A 8 -6.389 -3.643 0.614 1.00 0.00 C ATOM 84 O CYS A 8 -6.972 -4.207 1.534 1.00 0.00 O ATOM 85 CB CYS A 8 -5.473 -1.574 1.659 1.00 0.00 C ATOM 86 SG CYS A 8 -4.088 -0.408 1.877 1.00 0.00 S ATOM 0 H CYS A 8 -4.661 -1.603 -0.743 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.449 -3.468 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.283 -1.062 1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.852 -1.856 2.641 1.00 0.00 H new ATOM 91 N PHE A 9 -6.833 -3.676 -0.638 1.00 0.00 N ATOM 92 CA PHE A 9 -8.049 -4.399 -0.974 1.00 0.00 C ATOM 93 C PHE A 9 -7.838 -5.915 -0.976 1.00 0.00 C ATOM 94 O PHE A 9 -8.782 -6.672 -0.770 1.00 0.00 O ATOM 95 CB PHE A 9 -8.649 -3.899 -2.300 1.00 0.00 C ATOM 96 CG PHE A 9 -7.777 -4.023 -3.526 1.00 0.00 C ATOM 97 CD1 PHE A 9 -7.415 -5.263 -4.030 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.355 -2.887 -4.199 1.00 0.00 C ATOM 99 CE1 PHE A 9 -6.642 -5.367 -5.170 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.587 -2.985 -5.344 1.00 0.00 C ATOM 101 CZ PHE A 9 -6.230 -4.227 -5.830 1.00 0.00 C ATOM 0 H PHE A 9 -6.375 -3.217 -1.425 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.775 -4.190 -0.189 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.574 -4.446 -2.483 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.918 -2.850 -2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.742 -6.160 -3.524 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.630 -1.912 -3.824 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.360 -6.340 -5.545 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.266 -2.091 -5.858 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.630 -4.306 -6.724 1.00 0.00 H new ATOM 111 N VAL A 10 -6.602 -6.358 -1.198 1.00 0.00 N ATOM 112 CA VAL A 10 -6.307 -7.789 -1.205 1.00 0.00 C ATOM 113 C VAL A 10 -6.093 -8.315 0.210 1.00 0.00 C ATOM 114 O VAL A 10 -6.785 -9.226 0.659 1.00 0.00 O ATOM 115 CB VAL A 10 -5.068 -8.135 -2.061 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.454 -8.302 -3.521 1.00 0.00 C ATOM 117 CG2 VAL A 10 -3.984 -7.076 -1.919 1.00 0.00 C ATOM 0 H VAL A 10 -5.798 -5.755 -1.373 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.177 -8.271 -1.650 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.667 -9.080 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.567 -8.545 -4.106 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.183 -9.107 -3.615 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.889 -7.374 -3.891 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.126 -7.349 -2.533 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.373 -6.112 -2.246 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.676 -7.008 -0.876 1.00 0.00 H new ATOM 127 N LEU A 11 -5.129 -7.733 0.901 1.00 0.00 N ATOM 128 CA LEU A 11 -4.811 -8.130 2.265 1.00 0.00 C ATOM 129 C LEU A 11 -4.233 -6.940 3.019 1.00 0.00 C ATOM 130 O LEU A 11 -4.725 -6.559 4.079 1.00 0.00 O ATOM 131 CB LEU A 11 -3.817 -9.305 2.250 1.00 0.00 C ATOM 132 CG LEU A 11 -3.726 -10.141 3.539 1.00 0.00 C ATOM 133 CD1 LEU A 11 -2.989 -9.390 4.640 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.115 -10.547 4.010 1.00 0.00 C ATOM 0 H LEU A 11 -4.548 -6.978 0.538 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.718 -8.457 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.087 -9.970 1.430 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.825 -8.911 2.028 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.155 -11.041 3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.943 -10.010 5.535 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.977 -9.158 4.308 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.518 -8.464 4.866 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.032 -11.137 4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.707 -9.654 4.209 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.602 -11.141 3.237 1.00 0.00 H new ATOM 146 N GLY A 12 -3.188 -6.356 2.457 1.00 0.00 N ATOM 147 CA GLY A 12 -2.554 -5.214 3.072 1.00 0.00 C ATOM 148 C GLY A 12 -1.210 -4.917 2.449 1.00 0.00 C ATOM 149 O GLY A 12 -0.928 -5.362 1.335 1.00 0.00 O ATOM 0 H GLY A 12 -2.766 -6.657 1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.201 -4.342 2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.428 -5.399 4.139 1.00 0.00 H new ATOM 153 N CYS A 13 -0.381 -4.177 3.165 1.00 0.00 N ATOM 154 CA CYS A 13 0.943 -3.822 2.679 1.00 0.00 C ATOM 155 C CYS A 13 1.954 -4.903 3.036 1.00 0.00 C ATOM 156 O CYS A 13 2.022 -5.342 4.185 1.00 0.00 O ATOM 157 CB CYS A 13 1.381 -2.485 3.283 1.00 0.00 C ATOM 158 SG CYS A 13 0.095 -1.193 3.232 1.00 0.00 S ATOM 0 H CYS A 13 -0.602 -3.808 4.090 1.00 0.00 H new ATOM 0 HA CYS A 13 0.898 -3.731 1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.679 -2.646 4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.262 -2.128 2.750 1.00 0.00 H new ATOM 163 N ASN A 14 2.744 -5.316 2.056 1.00 0.00 N ATOM 164 CA ASN A 14 3.764 -6.325 2.268 1.00 0.00 C ATOM 165 C ASN A 14 4.988 -5.680 2.900 1.00 0.00 C ATOM 166 O ASN A 14 5.571 -6.203 3.850 1.00 0.00 O ATOM 167 CB ASN A 14 4.146 -6.994 0.944 1.00 0.00 C ATOM 168 CG ASN A 14 5.237 -8.039 1.110 1.00 0.00 C ATOM 169 OD1 ASN A 14 5.042 -9.064 1.759 1.00 0.00 O ATOM 170 ND2 ASN A 14 6.397 -7.783 0.523 1.00 0.00 N ATOM 0 H ASN A 14 2.695 -4.963 1.100 1.00 0.00 H new ATOM 0 HA ASN A 14 3.370 -7.091 2.936 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.263 -7.462 0.510 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.482 -6.232 0.240 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.166 -8.448 0.602 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.521 -6.921 -0.008 1.00 0.00 H new ATOM 177 N ASP A 15 5.361 -4.525 2.364 1.00 0.00 N ATOM 178 CA ASP A 15 6.505 -3.780 2.869 1.00 0.00 C ATOM 179 C ASP A 15 6.145 -3.045 4.155 1.00 0.00 C ATOM 180 O ASP A 15 5.137 -2.338 4.220 1.00 0.00 O ATOM 181 CB ASP A 15 7.015 -2.801 1.806 1.00 0.00 C ATOM 182 CG ASP A 15 7.987 -1.776 2.360 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.879 -2.152 3.149 1.00 0.00 O ATOM 184 OD2 ASP A 15 7.869 -0.590 1.987 1.00 0.00 O ATOM 0 H ASP A 15 4.886 -4.083 1.577 1.00 0.00 H new ATOM 0 HA ASP A 15 7.304 -4.486 3.097 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.502 -3.361 1.008 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.166 -2.284 1.359 1.00 0.00 H new ATOM 189 N SER A 16 6.974 -3.227 5.175 1.00 0.00 N ATOM 190 CA SER A 16 6.762 -2.600 6.472 1.00 0.00 C ATOM 191 C SER A 16 7.022 -1.100 6.406 1.00 0.00 C ATOM 192 O SER A 16 6.507 -0.333 7.219 1.00 0.00 O ATOM 193 CB SER A 16 7.663 -3.253 7.525 1.00 0.00 C ATOM 194 OG SER A 16 7.398 -2.742 8.822 1.00 0.00 O ATOM 0 H SER A 16 7.809 -3.811 5.127 1.00 0.00 H new ATOM 0 HA SER A 16 5.720 -2.747 6.756 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.509 -4.332 7.519 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.708 -3.079 7.270 1.00 0.00 H new ATOM 0 HG SER A 16 7.987 -3.179 9.472 1.00 0.00 H new ATOM 200 N SER A 17 7.814 -0.691 5.432 1.00 0.00 N ATOM 201 CA SER A 17 8.145 0.714 5.244 1.00 0.00 C ATOM 202 C SER A 17 7.120 1.368 4.322 1.00 0.00 C ATOM 203 O SER A 17 7.456 2.204 3.483 1.00 0.00 O ATOM 204 CB SER A 17 9.547 0.836 4.645 1.00 0.00 C ATOM 205 OG SER A 17 10.441 -0.077 5.259 1.00 0.00 O ATOM 0 H SER A 17 8.245 -1.317 4.752 1.00 0.00 H new ATOM 0 HA SER A 17 8.125 1.222 6.208 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.506 0.646 3.573 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.915 1.854 4.774 1.00 0.00 H new ATOM 0 HG SER A 17 11.331 0.017 4.859 1.00 0.00 H new ATOM 211 N CYS A 18 5.872 0.960 4.472 1.00 0.00 N ATOM 212 CA CYS A 18 4.795 1.474 3.647 1.00 0.00 C ATOM 213 C CYS A 18 3.538 1.701 4.482 1.00 0.00 C ATOM 214 O CYS A 18 3.344 1.054 5.510 1.00 0.00 O ATOM 215 CB CYS A 18 4.511 0.489 2.515 1.00 0.00 C ATOM 216 SG CYS A 18 3.363 1.121 1.258 1.00 0.00 S ATOM 0 H CYS A 18 5.579 0.269 5.163 1.00 0.00 H new ATOM 0 HA CYS A 18 5.096 2.433 3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.452 0.224 2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.101 -0.428 2.939 1.00 0.00 H new ATOM 221 N SER A 19 2.684 2.617 4.040 1.00 0.00 N ATOM 222 CA SER A 19 1.454 2.910 4.752 1.00 0.00 C ATOM 223 C SER A 19 0.259 2.621 3.857 1.00 0.00 C ATOM 224 O SER A 19 0.320 2.816 2.644 1.00 0.00 O ATOM 225 CB SER A 19 1.427 4.368 5.196 1.00 0.00 C ATOM 226 OG SER A 19 2.692 4.767 5.698 1.00 0.00 O ATOM 0 H SER A 19 2.824 3.167 3.192 1.00 0.00 H new ATOM 0 HA SER A 19 1.404 2.276 5.637 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.148 5.003 4.355 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.667 4.504 5.965 1.00 0.00 H new ATOM 0 HG SER A 19 2.652 5.706 5.975 1.00 0.00 H new ATOM 232 N CYS A 20 -0.816 2.155 4.453 1.00 0.00 N ATOM 233 CA CYS A 20 -2.013 1.838 3.695 1.00 0.00 C ATOM 234 C CYS A 20 -2.862 3.079 3.455 1.00 0.00 C ATOM 235 O CYS A 20 -3.341 3.717 4.394 1.00 0.00 O ATOM 236 CB CYS A 20 -2.842 0.763 4.407 1.00 0.00 C ATOM 237 SG CYS A 20 -4.484 0.479 3.661 1.00 0.00 S ATOM 0 H CYS A 20 -0.889 1.987 5.456 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.693 1.450 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.285 -0.174 4.402 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.973 1.051 5.450 1.00 0.00 H new ATOM 242 N ASN A 21 -3.068 3.384 2.190 1.00 0.00 N ATOM 243 CA ASN A 21 -3.886 4.507 1.773 1.00 0.00 C ATOM 244 C ASN A 21 -4.976 3.936 0.887 1.00 0.00 C ATOM 245 O ASN A 21 -4.834 3.894 -0.333 1.00 0.00 O ATOM 246 CB ASN A 21 -3.053 5.547 1.017 1.00 0.00 C ATOM 247 CG ASN A 21 -3.778 6.871 0.840 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.848 6.941 0.245 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.189 7.940 1.358 1.00 0.00 N ATOM 0 H ASN A 21 -2.669 2.855 1.414 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.310 5.022 2.635 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.120 5.718 1.555 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.788 5.150 0.037 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.626 8.857 1.268 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.299 7.845 1.847 1.00 0.00 H new ATOM 256 N TYR A 22 -6.021 3.427 1.536 1.00 0.00 N ATOM 257 CA TYR A 22 -7.141 2.764 0.874 1.00 0.00 C ATOM 258 C TYR A 22 -7.437 3.322 -0.518 1.00 0.00 C ATOM 259 O TYR A 22 -7.660 4.520 -0.686 1.00 0.00 O ATOM 260 CB TYR A 22 -8.395 2.860 1.744 1.00 0.00 C ATOM 261 CG TYR A 22 -8.317 2.067 3.033 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.483 2.464 4.072 1.00 0.00 C ATOM 263 CD2 TYR A 22 -9.079 0.918 3.206 1.00 0.00 C ATOM 264 CE1 TYR A 22 -7.412 1.739 5.247 1.00 0.00 C ATOM 265 CE2 TYR A 22 -9.013 0.189 4.379 1.00 0.00 C ATOM 266 CZ TYR A 22 -8.178 0.603 5.394 1.00 0.00 C ATOM 267 OH TYR A 22 -8.110 -0.120 6.562 1.00 0.00 O ATOM 0 H TYR A 22 -6.114 3.464 2.551 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.850 1.722 0.742 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.577 3.907 1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.252 2.512 1.167 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.881 3.353 3.959 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.733 0.589 2.412 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.760 2.061 6.045 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.613 -0.701 4.499 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.712 -0.891 6.505 1.00 0.00 H new ATOM 277 N PRO A 23 -7.427 2.447 -1.541 1.00 0.00 N ATOM 278 CA PRO A 23 -7.172 1.020 -1.392 1.00 0.00 C ATOM 279 C PRO A 23 -5.753 0.573 -1.797 1.00 0.00 C ATOM 280 O PRO A 23 -5.560 -0.588 -2.167 1.00 0.00 O ATOM 281 CB PRO A 23 -8.189 0.456 -2.379 1.00 0.00 C ATOM 282 CG PRO A 23 -8.249 1.468 -3.491 1.00 0.00 C ATOM 283 CD PRO A 23 -7.693 2.769 -2.945 1.00 0.00 C ATOM 0 HA PRO A 23 -7.252 0.693 -0.355 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.880 -0.521 -2.750 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.164 0.325 -1.910 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.667 1.131 -4.349 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.275 1.602 -3.834 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.786 3.072 -3.469 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.407 3.587 -3.044 1.00 0.00 H new ATOM 291 N ILE A 24 -4.766 1.467 -1.740 1.00 0.00 N ATOM 292 CA ILE A 24 -3.394 1.104 -2.129 1.00 0.00 C ATOM 293 C ILE A 24 -2.361 1.534 -1.084 1.00 0.00 C ATOM 294 O ILE A 24 -2.556 2.504 -0.364 1.00 0.00 O ATOM 295 CB ILE A 24 -2.983 1.703 -3.504 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.878 3.240 -3.455 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.956 1.269 -4.594 1.00 0.00 C ATOM 298 CD1 ILE A 24 -4.208 3.970 -3.463 1.00 0.00 C ATOM 0 H ILE A 24 -4.882 2.433 -1.434 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.402 0.017 -2.204 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.993 1.315 -3.742 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.329 3.524 -2.557 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.289 3.577 -4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.650 1.699 -5.547 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.956 0.182 -4.670 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.959 1.615 -4.345 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.033 5.045 -3.426 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.754 3.722 -4.373 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.794 3.668 -2.595 1.00 0.00 H new ATOM 310 N CYS A 25 -1.256 0.807 -1.009 1.00 0.00 N ATOM 311 CA CYS A 25 -0.201 1.132 -0.059 1.00 0.00 C ATOM 312 C CYS A 25 0.804 2.099 -0.689 1.00 0.00 C ATOM 313 O CYS A 25 1.247 1.901 -1.829 1.00 0.00 O ATOM 314 CB CYS A 25 0.490 -0.143 0.415 1.00 0.00 C ATOM 315 SG CYS A 25 -0.607 -1.277 1.329 1.00 0.00 S ATOM 0 H CYS A 25 -1.066 -0.009 -1.592 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.644 1.623 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.900 -0.666 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.332 0.126 1.053 1.00 0.00 H new ATOM 320 N VAL A 26 1.152 3.153 0.048 1.00 0.00 N ATOM 321 CA VAL A 26 2.090 4.159 -0.436 1.00 0.00 C ATOM 322 C VAL A 26 3.079 4.568 0.651 1.00 0.00 C ATOM 323 O VAL A 26 2.777 4.494 1.842 1.00 0.00 O ATOM 324 CB VAL A 26 1.362 5.430 -0.939 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.490 5.121 -2.144 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.530 6.056 0.172 1.00 0.00 C ATOM 0 H VAL A 26 0.795 3.331 0.987 1.00 0.00 H new ATOM 0 HA VAL A 26 2.626 3.699 -1.266 1.00 0.00 H new ATOM 0 HB VAL A 26 2.123 6.148 -1.245 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.009 6.032 -2.475 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.110 4.732 -2.952 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.258 4.377 -1.871 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.029 6.947 -0.207 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.215 5.339 0.516 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.180 6.331 1.003 1.00 0.00 H new ATOM 336 N LYS A 27 4.251 5.024 0.231 1.00 0.00 N ATOM 337 CA LYS A 27 5.272 5.479 1.154 1.00 0.00 C ATOM 338 C LYS A 27 5.943 6.724 0.600 1.00 0.00 C ATOM 339 O LYS A 27 6.224 6.791 -0.602 1.00 0.00 O ATOM 340 CB LYS A 27 6.313 4.392 1.419 1.00 0.00 C ATOM 341 CG LYS A 27 6.978 3.826 0.174 1.00 0.00 C ATOM 342 CD LYS A 27 8.262 3.090 0.527 1.00 0.00 C ATOM 343 CE LYS A 27 8.515 1.914 -0.399 1.00 0.00 C ATOM 344 NZ LYS A 27 7.556 0.804 -0.154 1.00 0.00 N ATOM 0 H LYS A 27 4.516 5.087 -0.752 1.00 0.00 H new ATOM 0 HA LYS A 27 4.792 5.715 2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.085 4.800 2.072 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.835 3.576 1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.292 3.146 -0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.198 4.634 -0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.103 3.781 0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.206 2.736 1.556 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.434 2.243 -1.435 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.534 1.553 -0.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.574 0.146 -0.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.825 0.298 0.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.597 1.191 -0.045 1.00 0.00 H new ATOM 358 N ASP A 28 6.165 7.703 1.481 1.00 0.00 N ATOM 359 CA ASP A 28 6.785 8.986 1.129 1.00 0.00 C ATOM 360 C ASP A 28 5.913 9.748 0.136 1.00 0.00 C ATOM 361 O ASP A 28 5.160 10.648 0.509 1.00 0.00 O ATOM 362 CB ASP A 28 8.192 8.775 0.557 1.00 0.00 C ATOM 363 CG ASP A 28 8.877 10.081 0.204 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.103 10.898 1.120 1.00 0.00 O ATOM 365 OD2 ASP A 28 9.187 10.282 -0.987 1.00 0.00 O ATOM 0 H ASP A 28 5.918 7.628 2.468 1.00 0.00 H new ATOM 0 HA ASP A 28 6.874 9.580 2.039 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.799 8.235 1.284 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.129 8.149 -0.333 1.00 0.00 H new