USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 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+ 137:sc= -1.17 (180deg=-1.32) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0105 USER MOD Single : A 7 THR OG1 : rot -170:sc= -0.0285 USER MOD Single : A 14 ASN : amide:sc= 0.214 K(o=0.21,f=-0.79) 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 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -141:sc= 0.345 (180deg=-3.78!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.614 8.637 -0.717 1.00 0.00 N ATOM 2 CA GLY A 1 5.879 9.513 -1.596 1.00 0.00 C ATOM 3 C GLY A 1 5.633 8.855 -2.934 1.00 0.00 C ATOM 4 O GLY A 1 5.539 9.519 -3.965 1.00 0.00 O ATOM 0 H3 GLY A 1 7.351 9.180 -0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.927 9.779 -1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.434 10.440 -1.739 1.00 0.00 H new ATOM 8 N SER A 2 5.532 7.534 -2.913 1.00 0.00 N ATOM 9 CA SER A 2 5.298 6.757 -4.119 1.00 0.00 C ATOM 10 C SER A 2 4.510 5.498 -3.781 1.00 0.00 C ATOM 11 O SER A 2 4.527 5.034 -2.641 1.00 0.00 O ATOM 12 CB SER A 2 6.624 6.384 -4.786 1.00 0.00 C ATOM 13 OG SER A 2 7.386 7.540 -5.084 1.00 0.00 O ATOM 0 H SER A 2 5.610 6.974 -2.064 1.00 0.00 H new ATOM 0 HA SER A 2 4.720 7.364 -4.816 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.194 5.728 -4.128 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.430 5.826 -5.702 1.00 0.00 H new ATOM 0 HG SER A 2 8.229 7.276 -5.508 1.00 0.00 H new ATOM 19 N LEU A 3 3.814 4.962 -4.768 1.00 0.00 N ATOM 20 CA LEU A 3 3.015 3.763 -4.573 1.00 0.00 C ATOM 21 C LEU A 3 3.915 2.543 -4.407 1.00 0.00 C ATOM 22 O LEU A 3 4.862 2.357 -5.170 1.00 0.00 O ATOM 23 CB LEU A 3 2.068 3.557 -5.758 1.00 0.00 C ATOM 24 CG LEU A 3 1.198 4.764 -6.117 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.292 4.436 -7.293 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.376 5.213 -4.919 1.00 0.00 C ATOM 0 H LEU A 3 3.785 5.339 -5.715 1.00 0.00 H new ATOM 0 HA LEU A 3 2.424 3.888 -3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.660 3.284 -6.632 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.415 2.712 -5.538 1.00 0.00 H new ATOM 0 HG LEU A 3 1.855 5.584 -6.405 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.320 5.305 -7.535 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.900 4.168 -8.157 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.355 3.599 -7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.234 6.072 -5.198 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.271 4.398 -4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.044 5.492 -4.104 1.00 0.00 H new ATOM 38 N CYS A 4 3.615 1.722 -3.410 1.00 0.00 N ATOM 39 CA CYS A 4 4.394 0.518 -3.147 1.00 0.00 C ATOM 40 C CYS A 4 4.136 -0.516 -4.237 1.00 0.00 C ATOM 41 O CYS A 4 5.017 -1.295 -4.595 1.00 0.00 O ATOM 42 CB CYS A 4 4.036 -0.051 -1.770 1.00 0.00 C ATOM 43 SG CYS A 4 4.062 1.200 -0.445 1.00 0.00 S ATOM 0 H CYS A 4 2.836 1.868 -2.768 1.00 0.00 H new ATOM 0 HA CYS A 4 5.454 0.771 -3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.044 -0.500 -1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.736 -0.849 -1.521 1.00 0.00 H new ATOM 48 N GLY A 5 2.917 -0.502 -4.762 1.00 0.00 N ATOM 49 CA GLY A 5 2.544 -1.430 -5.809 1.00 0.00 C ATOM 50 C GLY A 5 1.481 -2.397 -5.341 1.00 0.00 C ATOM 51 O GLY A 5 0.560 -2.734 -6.083 1.00 0.00 O ATOM 0 H GLY A 5 2.177 0.140 -4.478 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.178 -0.876 -6.674 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.424 -1.985 -6.135 1.00 0.00 H new ATOM 55 N ASP A 6 1.616 -2.833 -4.103 1.00 0.00 N ATOM 56 CA ASP A 6 0.679 -3.766 -3.502 1.00 0.00 C ATOM 57 C ASP A 6 -0.481 -3.029 -2.840 1.00 0.00 C ATOM 58 O ASP A 6 -0.311 -1.945 -2.276 1.00 0.00 O ATOM 59 CB ASP A 6 1.399 -4.651 -2.478 1.00 0.00 C ATOM 60 CG ASP A 6 2.183 -3.851 -1.449 1.00 0.00 C ATOM 61 OD1 ASP A 6 3.103 -3.100 -1.844 1.00 0.00 O ATOM 62 OD2 ASP A 6 1.898 -3.983 -0.246 1.00 0.00 O ATOM 0 H ASP A 6 2.377 -2.551 -3.485 1.00 0.00 H new ATOM 0 HA ASP A 6 0.272 -4.396 -4.293 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.666 -5.273 -1.965 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.078 -5.324 -3.001 1.00 0.00 H new ATOM 67 N THR A 7 -1.664 -3.622 -2.927 1.00 0.00 N ATOM 68 CA THR A 7 -2.864 -3.044 -2.343 1.00 0.00 C ATOM 69 C THR A 7 -3.071 -3.574 -0.931 1.00 0.00 C ATOM 70 O THR A 7 -2.850 -4.758 -0.672 1.00 0.00 O ATOM 71 CB THR A 7 -4.102 -3.365 -3.186 1.00 0.00 C ATOM 72 OG1 THR A 7 -4.176 -4.778 -3.409 1.00 0.00 O ATOM 73 CG2 THR A 7 -4.059 -2.637 -4.521 1.00 0.00 C ATOM 0 H THR A 7 -1.817 -4.512 -3.402 1.00 0.00 H new ATOM 0 HA THR A 7 -2.729 -1.963 -2.315 1.00 0.00 H new ATOM 0 HB THR A 7 -4.985 -3.029 -2.643 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.871 -4.968 -4.073 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.950 -2.883 -5.099 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.025 -1.561 -4.348 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.172 -2.944 -5.074 1.00 0.00 H new ATOM 81 N CYS A 8 -3.489 -2.709 -0.021 1.00 0.00 N ATOM 82 CA CYS A 8 -3.694 -3.119 1.362 1.00 0.00 C ATOM 83 C CYS A 8 -5.105 -3.627 1.614 1.00 0.00 C ATOM 84 O CYS A 8 -5.353 -4.307 2.606 1.00 0.00 O ATOM 85 CB CYS A 8 -3.358 -1.983 2.329 1.00 0.00 C ATOM 86 SG CYS A 8 -4.343 -0.469 2.100 1.00 0.00 S ATOM 0 H CYS A 8 -3.692 -1.727 -0.210 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.011 -3.949 1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.498 -2.340 3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.303 -1.733 2.221 1.00 0.00 H new ATOM 91 N PHE A 9 -6.030 -3.291 0.727 1.00 0.00 N ATOM 92 CA PHE A 9 -7.414 -3.717 0.887 1.00 0.00 C ATOM 93 C PHE A 9 -7.544 -5.234 0.739 1.00 0.00 C ATOM 94 O PHE A 9 -8.497 -5.831 1.234 1.00 0.00 O ATOM 95 CB PHE A 9 -8.327 -2.974 -0.104 1.00 0.00 C ATOM 96 CG PHE A 9 -8.343 -3.514 -1.509 1.00 0.00 C ATOM 97 CD1 PHE A 9 -9.189 -4.555 -1.864 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.536 -2.957 -2.479 1.00 0.00 C ATOM 99 CE1 PHE A 9 -9.218 -5.033 -3.159 1.00 0.00 C ATOM 100 CE2 PHE A 9 -7.561 -3.427 -3.779 1.00 0.00 C ATOM 101 CZ PHE A 9 -8.403 -4.467 -4.118 1.00 0.00 C ATOM 0 H PHE A 9 -5.850 -2.729 -0.105 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.736 -3.460 1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.345 -2.993 0.284 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.019 -1.929 -0.140 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.833 -4.997 -1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.876 -2.143 -2.220 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.877 -5.848 -3.421 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.923 -2.981 -4.528 1.00 0.00 H new ATOM 0 HZ PHE A 9 -8.424 -4.837 -5.132 1.00 0.00 H new ATOM 111 N VAL A 10 -6.581 -5.851 0.058 1.00 0.00 N ATOM 112 CA VAL A 10 -6.597 -7.296 -0.143 1.00 0.00 C ATOM 113 C VAL A 10 -6.060 -8.028 1.086 1.00 0.00 C ATOM 114 O VAL A 10 -6.717 -8.915 1.626 1.00 0.00 O ATOM 115 CB VAL A 10 -5.774 -7.709 -1.384 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.805 -9.218 -1.578 1.00 0.00 C ATOM 117 CG2 VAL A 10 -6.292 -7.007 -2.627 1.00 0.00 C ATOM 0 H VAL A 10 -5.783 -5.374 -0.362 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.637 -7.580 -0.305 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.740 -7.406 -1.219 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.219 -9.484 -2.458 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.383 -9.707 -0.700 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.835 -9.546 -1.716 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.700 -7.311 -3.490 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.335 -7.278 -2.790 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.213 -5.928 -2.495 1.00 0.00 H new ATOM 127 N LEU A 11 -4.866 -7.644 1.523 1.00 0.00 N ATOM 128 CA LEU A 11 -4.237 -8.263 2.689 1.00 0.00 C ATOM 129 C LEU A 11 -3.571 -7.212 3.568 1.00 0.00 C ATOM 130 O LEU A 11 -3.845 -7.120 4.762 1.00 0.00 O ATOM 131 CB LEU A 11 -3.184 -9.299 2.264 1.00 0.00 C ATOM 132 CG LEU A 11 -3.605 -10.774 2.360 1.00 0.00 C ATOM 133 CD1 LEU A 11 -4.242 -11.067 3.711 1.00 0.00 C ATOM 134 CD2 LEU A 11 -4.544 -11.153 1.225 1.00 0.00 C ATOM 0 H LEU A 11 -4.312 -6.906 1.088 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.024 -8.762 3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.896 -9.091 1.233 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.295 -9.156 2.879 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.707 -11.385 2.267 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.532 -12.117 3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.526 -10.854 4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.125 -10.441 3.841 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.824 -12.202 1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.439 -10.533 1.271 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.042 -10.996 0.270 1.00 0.00 H new ATOM 146 N GLY A 12 -2.692 -6.428 2.967 1.00 0.00 N ATOM 147 CA GLY A 12 -1.991 -5.397 3.699 1.00 0.00 C ATOM 148 C GLY A 12 -0.901 -4.770 2.864 1.00 0.00 C ATOM 149 O GLY A 12 -1.027 -4.692 1.646 1.00 0.00 O ATOM 0 H GLY A 12 -2.450 -6.488 1.978 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.697 -4.629 4.014 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.558 -5.822 4.604 1.00 0.00 H new ATOM 153 N CYS A 13 0.166 -4.337 3.510 1.00 0.00 N ATOM 154 CA CYS A 13 1.283 -3.720 2.809 1.00 0.00 C ATOM 155 C CYS A 13 2.546 -4.549 2.990 1.00 0.00 C ATOM 156 O CYS A 13 2.849 -4.995 4.099 1.00 0.00 O ATOM 157 CB CYS A 13 1.509 -2.299 3.323 1.00 0.00 C ATOM 158 SG CYS A 13 0.068 -1.198 3.130 1.00 0.00 S ATOM 0 H CYS A 13 0.285 -4.400 4.521 1.00 0.00 H new ATOM 0 HA CYS A 13 1.044 -3.676 1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.779 -2.345 4.378 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.358 -1.864 2.795 1.00 0.00 H new ATOM 163 N ASN A 14 3.263 -4.770 1.895 1.00 0.00 N ATOM 164 CA ASN A 14 4.484 -5.561 1.922 1.00 0.00 C ATOM 165 C ASN A 14 5.577 -4.838 2.723 1.00 0.00 C ATOM 166 O ASN A 14 6.214 -5.438 3.591 1.00 0.00 O ATOM 167 CB ASN A 14 4.938 -5.895 0.485 1.00 0.00 C ATOM 168 CG ASN A 14 6.029 -4.984 -0.051 1.00 0.00 C ATOM 169 OD1 ASN A 14 7.211 -5.185 0.228 1.00 0.00 O ATOM 170 ND2 ASN A 14 5.642 -3.975 -0.815 1.00 0.00 N ATOM 0 H ASN A 14 3.017 -4.410 0.973 1.00 0.00 H new ATOM 0 HA ASN A 14 4.287 -6.506 2.429 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.295 -6.925 0.459 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.075 -5.839 -0.179 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.334 -3.329 -1.196 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.652 -3.843 -1.023 1.00 0.00 H new ATOM 177 N ASP A 15 5.772 -3.546 2.454 1.00 0.00 N ATOM 178 CA ASP A 15 6.768 -2.764 3.182 1.00 0.00 C ATOM 179 C ASP A 15 6.211 -2.343 4.526 1.00 0.00 C ATOM 180 O ASP A 15 5.045 -1.958 4.630 1.00 0.00 O ATOM 181 CB ASP A 15 7.185 -1.489 2.442 1.00 0.00 C ATOM 182 CG ASP A 15 8.078 -1.707 1.239 1.00 0.00 C ATOM 183 OD1 ASP A 15 7.570 -2.098 0.172 1.00 0.00 O ATOM 184 OD2 ASP A 15 9.289 -1.409 1.338 1.00 0.00 O ATOM 0 H ASP A 15 5.258 -3.024 1.744 1.00 0.00 H new ATOM 0 HA ASP A 15 7.640 -3.409 3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.286 -0.965 2.117 1.00 0.00 H new ATOM 0 HB3 ASP A 15 7.700 -0.833 3.143 1.00 0.00 H new ATOM 189 N SER A 16 7.047 -2.381 5.548 1.00 0.00 N ATOM 190 CA SER A 16 6.637 -1.972 6.881 1.00 0.00 C ATOM 191 C SER A 16 6.354 -0.470 6.914 1.00 0.00 C ATOM 192 O SER A 16 5.612 0.020 7.761 1.00 0.00 O ATOM 193 CB SER A 16 7.725 -2.334 7.889 1.00 0.00 C ATOM 194 OG SER A 16 8.136 -3.680 7.721 1.00 0.00 O ATOM 0 H SER A 16 8.016 -2.692 5.481 1.00 0.00 H new ATOM 0 HA SER A 16 5.720 -2.497 7.148 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.580 -1.669 7.763 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.352 -2.186 8.903 1.00 0.00 H new ATOM 0 HG SER A 16 8.835 -3.893 8.375 1.00 0.00 H new ATOM 200 N SER A 17 6.967 0.249 5.985 1.00 0.00 N ATOM 201 CA SER A 17 6.806 1.694 5.895 1.00 0.00 C ATOM 202 C SER A 17 5.696 2.090 4.916 1.00 0.00 C ATOM 203 O SER A 17 5.498 3.274 4.643 1.00 0.00 O ATOM 204 CB SER A 17 8.130 2.329 5.470 1.00 0.00 C ATOM 205 OG SER A 17 9.189 1.893 6.307 1.00 0.00 O ATOM 0 H SER A 17 7.585 -0.148 5.277 1.00 0.00 H new ATOM 0 HA SER A 17 6.516 2.060 6.880 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.348 2.068 4.434 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.049 3.415 5.515 1.00 0.00 H new ATOM 0 HG SER A 17 10.028 2.309 6.017 1.00 0.00 H new ATOM 211 N CYS A 18 4.966 1.111 4.395 1.00 0.00 N ATOM 212 CA CYS A 18 3.881 1.402 3.465 1.00 0.00 C ATOM 213 C CYS A 18 2.573 1.615 4.215 1.00 0.00 C ATOM 214 O CYS A 18 2.125 0.749 4.965 1.00 0.00 O ATOM 215 CB CYS A 18 3.716 0.280 2.433 1.00 0.00 C ATOM 216 SG CYS A 18 4.977 0.286 1.117 1.00 0.00 S ATOM 0 H CYS A 18 5.102 0.121 4.597 1.00 0.00 H new ATOM 0 HA CYS A 18 4.139 2.319 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.749 -0.680 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.730 0.363 1.976 1.00 0.00 H new ATOM 221 N SER A 19 1.964 2.773 4.008 1.00 0.00 N ATOM 222 CA SER A 19 0.707 3.098 4.655 1.00 0.00 C ATOM 223 C SER A 19 -0.459 2.590 3.817 1.00 0.00 C ATOM 224 O SER A 19 -0.386 2.565 2.586 1.00 0.00 O ATOM 225 CB SER A 19 0.591 4.604 4.856 1.00 0.00 C ATOM 226 OG SER A 19 1.824 5.151 5.287 1.00 0.00 O ATOM 0 H SER A 19 2.324 3.504 3.394 1.00 0.00 H new ATOM 0 HA SER A 19 0.679 2.612 5.630 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.285 5.077 3.923 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.184 4.818 5.592 1.00 0.00 H new ATOM 0 HG SER A 19 1.728 6.119 5.408 1.00 0.00 H new ATOM 232 N CYS A 20 -1.525 2.186 4.487 1.00 0.00 N ATOM 233 CA CYS A 20 -2.711 1.672 3.814 1.00 0.00 C ATOM 234 C CYS A 20 -3.572 2.809 3.268 1.00 0.00 C ATOM 235 O CYS A 20 -4.659 3.086 3.774 1.00 0.00 O ATOM 236 CB CYS A 20 -3.532 0.791 4.762 1.00 0.00 C ATOM 237 SG CYS A 20 -4.966 -0.032 3.984 1.00 0.00 S ATOM 0 H CYS A 20 -1.595 2.204 5.504 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.379 1.064 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.878 0.029 5.186 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.887 1.404 5.591 1.00 0.00 H new ATOM 242 N ASN A 21 -3.083 3.457 2.223 1.00 0.00 N ATOM 243 CA ASN A 21 -3.812 4.546 1.590 1.00 0.00 C ATOM 244 C ASN A 21 -4.715 3.958 0.518 1.00 0.00 C ATOM 245 O ASN A 21 -4.405 4.037 -0.671 1.00 0.00 O ATOM 246 CB ASN A 21 -2.849 5.564 0.976 1.00 0.00 C ATOM 247 CG ASN A 21 -3.557 6.814 0.488 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.080 7.595 1.280 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.588 7.006 -0.822 1.00 0.00 N ATOM 0 H ASN A 21 -2.182 3.248 1.794 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.409 5.069 2.337 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.098 5.841 1.716 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.320 5.102 0.143 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.058 7.826 -1.206 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.142 6.334 -1.447 1.00 0.00 H new ATOM 256 N TYR A 22 -5.800 3.326 0.981 1.00 0.00 N ATOM 257 CA TYR A 22 -6.782 2.644 0.133 1.00 0.00 C ATOM 258 C TYR A 22 -6.880 3.214 -1.276 1.00 0.00 C ATOM 259 O TYR A 22 -6.995 4.423 -1.474 1.00 0.00 O ATOM 260 CB TYR A 22 -8.162 2.680 0.790 1.00 0.00 C ATOM 261 CG TYR A 22 -8.288 1.819 2.027 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.838 2.268 3.263 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.876 0.562 1.960 1.00 0.00 C ATOM 264 CE1 TYR A 22 -7.965 1.487 4.395 1.00 0.00 C ATOM 265 CE2 TYR A 22 -9.008 -0.225 3.088 1.00 0.00 C ATOM 266 CZ TYR A 22 -8.550 0.241 4.302 1.00 0.00 C ATOM 267 OH TYR A 22 -8.680 -0.540 5.427 1.00 0.00 O ATOM 0 H TYR A 22 -6.023 3.274 1.975 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.429 1.618 0.034 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.398 3.711 1.054 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.906 2.359 0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.381 3.244 3.339 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.236 0.194 1.011 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.608 1.850 5.348 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.467 -1.200 3.019 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.114 -1.386 5.189 1.00 0.00 H new ATOM 277 N PRO A 23 -6.829 2.326 -2.280 1.00 0.00 N ATOM 278 CA PRO A 23 -6.697 0.886 -2.073 1.00 0.00 C ATOM 279 C PRO A 23 -5.245 0.378 -2.031 1.00 0.00 C ATOM 280 O PRO A 23 -4.968 -0.697 -1.487 1.00 0.00 O ATOM 281 CB PRO A 23 -7.426 0.308 -3.289 1.00 0.00 C ATOM 282 CG PRO A 23 -7.454 1.394 -4.329 1.00 0.00 C ATOM 283 CD PRO A 23 -6.909 2.656 -3.703 1.00 0.00 C ATOM 0 HA PRO A 23 -7.099 0.589 -1.104 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.911 -0.576 -3.665 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.437 -0.001 -3.024 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.855 1.109 -5.194 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.472 1.554 -4.685 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.932 2.916 -4.110 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.565 3.508 -3.881 1.00 0.00 H new ATOM 291 N ILE A 24 -4.336 1.133 -2.630 1.00 0.00 N ATOM 292 CA ILE A 24 -2.924 0.746 -2.694 1.00 0.00 C ATOM 293 C ILE A 24 -2.115 1.292 -1.522 1.00 0.00 C ATOM 294 O ILE A 24 -2.509 2.248 -0.868 1.00 0.00 O ATOM 295 CB ILE A 24 -2.251 1.206 -4.016 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.046 2.732 -4.052 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.067 0.749 -5.218 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.319 3.544 -4.206 1.00 0.00 C ATOM 0 H ILE A 24 -4.547 2.022 -3.082 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.924 -0.343 -2.648 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.266 0.741 -4.061 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.546 3.039 -3.133 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.376 2.975 -4.876 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.580 1.080 -6.135 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.138 -0.339 -5.217 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.068 1.178 -5.163 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.074 4.606 -4.221 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.813 3.273 -5.139 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.986 3.338 -3.369 1.00 0.00 H new ATOM 310 N CYS A 25 -0.970 0.685 -1.268 1.00 0.00 N ATOM 311 CA CYS A 25 -0.104 1.128 -0.191 1.00 0.00 C ATOM 312 C CYS A 25 0.860 2.199 -0.692 1.00 0.00 C ATOM 313 O CYS A 25 1.375 2.108 -1.810 1.00 0.00 O ATOM 314 CB CYS A 25 0.677 -0.052 0.387 1.00 0.00 C ATOM 315 SG CYS A 25 -0.372 -1.326 1.151 1.00 0.00 S ATOM 0 H CYS A 25 -0.618 -0.116 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.725 1.555 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.266 -0.509 -0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.380 0.320 1.132 1.00 0.00 H new ATOM 320 N VAL A 26 1.101 3.210 0.133 1.00 0.00 N ATOM 321 CA VAL A 26 2.011 4.288 -0.230 1.00 0.00 C ATOM 322 C VAL A 26 3.246 4.265 0.662 1.00 0.00 C ATOM 323 O VAL A 26 3.154 4.006 1.862 1.00 0.00 O ATOM 324 CB VAL A 26 1.343 5.679 -0.148 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.244 5.808 -1.190 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.790 5.944 1.245 1.00 0.00 C ATOM 0 H VAL A 26 0.679 3.306 1.057 1.00 0.00 H new ATOM 0 HA VAL A 26 2.299 4.118 -1.268 1.00 0.00 H new ATOM 0 HB VAL A 26 2.107 6.428 -0.354 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.214 6.794 -1.116 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.669 5.679 -2.185 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.513 5.043 -1.017 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.326 6.930 1.271 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.046 5.187 1.491 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.601 5.905 1.972 1.00 0.00 H new ATOM 336 N LYS A 27 4.397 4.523 0.068 1.00 0.00 N ATOM 337 CA LYS A 27 5.655 4.525 0.796 1.00 0.00 C ATOM 338 C LYS A 27 6.439 5.784 0.469 1.00 0.00 C ATOM 339 O LYS A 27 6.750 6.030 -0.700 1.00 0.00 O ATOM 340 CB LYS A 27 6.463 3.276 0.428 1.00 0.00 C ATOM 341 CG LYS A 27 7.844 3.201 1.059 1.00 0.00 C ATOM 342 CD LYS A 27 8.476 1.832 0.837 1.00 0.00 C ATOM 343 CE LYS A 27 8.531 1.462 -0.641 1.00 0.00 C ATOM 344 NZ LYS A 27 9.003 0.064 -0.846 1.00 0.00 N ATOM 0 H LYS A 27 4.487 4.736 -0.925 1.00 0.00 H new ATOM 0 HA LYS A 27 5.456 4.511 1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.896 2.393 0.723 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.572 3.237 -0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.484 3.974 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.770 3.402 2.128 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.485 1.827 1.250 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.906 1.077 1.379 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.541 1.579 -1.082 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.196 2.150 -1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.628 0.027 -1.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.525 -0.253 -0.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.185 -0.559 -1.001 1.00 0.00 H new ATOM 358 N ASP A 28 6.736 6.568 1.510 1.00 0.00 N ATOM 359 CA ASP A 28 7.479 7.831 1.389 1.00 0.00 C ATOM 360 C ASP A 28 6.683 8.857 0.582 1.00 0.00 C ATOM 361 O ASP A 28 6.123 9.805 1.135 1.00 0.00 O ATOM 362 CB ASP A 28 8.859 7.590 0.757 1.00 0.00 C ATOM 363 CG ASP A 28 9.732 8.832 0.743 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.422 9.774 -0.014 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.729 8.859 1.493 1.00 0.00 O ATOM 0 H ASP A 28 6.467 6.344 2.468 1.00 0.00 H new ATOM 0 HA ASP A 28 7.629 8.234 2.391 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.371 6.800 1.306 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.727 7.234 -0.265 1.00 0.00 H new