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+ 180:sc= -1.69 (180deg=-1.69) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -69:sc= 0.522 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0274 F(o=-1.7!,f=-0.027) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 5:sc= 0.506 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.206 X(o=-0.21,f=-0.29) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= 0.823 (180deg=0.332) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.739 8.873 -0.667 1.00 0.00 N ATOM 2 CA GLY A 1 5.956 9.979 -1.169 1.00 0.00 C ATOM 3 C GLY A 1 5.291 9.618 -2.478 1.00 0.00 C ATOM 4 O GLY A 1 5.005 10.482 -3.303 1.00 0.00 O ATOM 0 H3 GLY A 1 7.186 9.144 0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.199 10.256 -0.436 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.597 10.849 -1.310 1.00 0.00 H new ATOM 8 N SER A 2 5.058 8.326 -2.669 1.00 0.00 N ATOM 9 CA SER A 2 4.443 7.825 -3.868 1.00 0.00 C ATOM 10 C SER A 2 3.649 6.556 -3.563 1.00 0.00 C ATOM 11 O SER A 2 3.364 6.265 -2.400 1.00 0.00 O ATOM 12 CB SER A 2 5.539 7.540 -4.881 1.00 0.00 C ATOM 13 OG SER A 2 6.519 6.666 -4.347 1.00 0.00 O ATOM 0 H SER A 2 5.295 7.603 -1.989 1.00 0.00 H new ATOM 0 HA SER A 2 3.750 8.563 -4.272 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.103 7.097 -5.777 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.009 8.475 -5.184 1.00 0.00 H new ATOM 0 HG SER A 2 7.211 6.499 -5.021 1.00 0.00 H new ATOM 19 N LEU A 3 3.310 5.801 -4.600 1.00 0.00 N ATOM 20 CA LEU A 3 2.563 4.561 -4.438 1.00 0.00 C ATOM 21 C LEU A 3 3.480 3.447 -3.942 1.00 0.00 C ATOM 22 O LEU A 3 4.701 3.540 -4.063 1.00 0.00 O ATOM 23 CB LEU A 3 1.906 4.155 -5.760 1.00 0.00 C ATOM 24 CG LEU A 3 0.979 5.207 -6.375 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.348 4.679 -7.652 1.00 0.00 C ATOM 26 CD2 LEU A 3 -0.095 5.625 -5.380 1.00 0.00 C ATOM 0 H LEU A 3 3.542 6.028 -5.567 1.00 0.00 H new ATOM 0 HA LEU A 3 1.781 4.725 -3.696 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.690 3.919 -6.480 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.335 3.240 -5.598 1.00 0.00 H new ATOM 0 HG LEU A 3 1.575 6.086 -6.623 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.308 5.440 -8.075 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.131 4.434 -8.370 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.232 3.784 -7.428 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.743 6.373 -5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.688 4.755 -5.098 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.376 6.047 -4.492 1.00 0.00 H new ATOM 38 N CYS A 4 2.895 2.405 -3.375 1.00 0.00 N ATOM 39 CA CYS A 4 3.673 1.293 -2.855 1.00 0.00 C ATOM 40 C CYS A 4 2.942 -0.027 -3.030 1.00 0.00 C ATOM 41 O CYS A 4 1.766 -0.143 -2.690 1.00 0.00 O ATOM 42 CB CYS A 4 3.976 1.512 -1.376 1.00 0.00 C ATOM 43 SG CYS A 4 4.506 0.015 -0.486 1.00 0.00 S ATOM 0 H CYS A 4 1.886 2.306 -3.263 1.00 0.00 H new ATOM 0 HA CYS A 4 4.604 1.248 -3.420 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.756 2.269 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.086 1.912 -0.891 1.00 0.00 H new ATOM 48 N GLY A 5 3.663 -1.019 -3.547 1.00 0.00 N ATOM 49 CA GLY A 5 3.097 -2.336 -3.749 1.00 0.00 C ATOM 50 C GLY A 5 1.881 -2.320 -4.645 1.00 0.00 C ATOM 51 O GLY A 5 1.939 -1.845 -5.778 1.00 0.00 O ATOM 0 H GLY A 5 4.638 -0.929 -3.831 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.854 -2.989 -4.183 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.825 -2.762 -2.783 1.00 0.00 H new ATOM 55 N ASP A 6 0.783 -2.835 -4.122 1.00 0.00 N ATOM 56 CA ASP A 6 -0.469 -2.891 -4.852 1.00 0.00 C ATOM 57 C ASP A 6 -1.583 -2.355 -3.953 1.00 0.00 C ATOM 58 O ASP A 6 -1.402 -1.348 -3.258 1.00 0.00 O ATOM 59 CB ASP A 6 -0.739 -4.345 -5.297 1.00 0.00 C ATOM 60 CG ASP A 6 -1.812 -4.482 -6.373 1.00 0.00 C ATOM 61 OD1 ASP A 6 -3.019 -4.443 -6.032 1.00 0.00 O ATOM 62 OD2 ASP A 6 -1.449 -4.634 -7.556 1.00 0.00 O ATOM 0 H ASP A 6 0.735 -3.225 -3.181 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.424 -2.274 -5.749 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.190 -4.777 -5.669 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.037 -4.930 -4.427 1.00 0.00 H new ATOM 67 N THR A 7 -2.717 -3.015 -3.961 1.00 0.00 N ATOM 68 CA THR A 7 -3.847 -2.616 -3.161 1.00 0.00 C ATOM 69 C THR A 7 -3.787 -3.235 -1.766 1.00 0.00 C ATOM 70 O THR A 7 -3.347 -4.373 -1.589 1.00 0.00 O ATOM 71 CB THR A 7 -5.160 -2.995 -3.863 1.00 0.00 C ATOM 72 OG1 THR A 7 -5.103 -4.354 -4.308 1.00 0.00 O ATOM 73 CG2 THR A 7 -5.414 -2.081 -5.053 1.00 0.00 C ATOM 0 H THR A 7 -2.881 -3.848 -4.526 1.00 0.00 H new ATOM 0 HA THR A 7 -3.811 -1.533 -3.046 1.00 0.00 H new ATOM 0 HB THR A 7 -5.976 -2.880 -3.150 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.462 -4.430 -5.046 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.348 -2.365 -5.537 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.482 -1.048 -4.711 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.594 -2.174 -5.765 1.00 0.00 H new ATOM 81 N CYS A 8 -4.216 -2.472 -0.772 1.00 0.00 N ATOM 82 CA CYS A 8 -4.196 -2.933 0.608 1.00 0.00 C ATOM 83 C CYS A 8 -5.475 -3.682 0.957 1.00 0.00 C ATOM 84 O CYS A 8 -5.522 -4.415 1.939 1.00 0.00 O ATOM 85 CB CYS A 8 -3.989 -1.747 1.563 1.00 0.00 C ATOM 86 SG CYS A 8 -3.993 -2.185 3.336 1.00 0.00 S ATOM 0 H CYS A 8 -4.583 -1.528 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.362 -3.625 0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.040 -1.267 1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.773 -1.012 1.383 1.00 0.00 H new ATOM 91 N PHE A 9 -6.516 -3.501 0.152 1.00 0.00 N ATOM 92 CA PHE A 9 -7.783 -4.170 0.406 1.00 0.00 C ATOM 93 C PHE A 9 -7.689 -5.679 0.160 1.00 0.00 C ATOM 94 O PHE A 9 -8.523 -6.442 0.637 1.00 0.00 O ATOM 95 CB PHE A 9 -8.930 -3.525 -0.397 1.00 0.00 C ATOM 96 CG PHE A 9 -8.813 -3.566 -1.903 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.796 -4.773 -2.587 1.00 0.00 C ATOM 98 CD2 PHE A 9 -8.764 -2.389 -2.637 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.721 -4.804 -3.966 1.00 0.00 C ATOM 100 CE2 PHE A 9 -8.696 -2.418 -4.016 1.00 0.00 C ATOM 101 CZ PHE A 9 -8.672 -3.626 -4.681 1.00 0.00 C ATOM 0 H PHE A 9 -6.507 -2.902 -0.674 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.015 -4.038 1.463 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.861 -4.017 -0.115 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -9.015 -2.482 -0.091 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -8.842 -5.700 -2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -8.779 -1.439 -2.123 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.701 -5.751 -4.484 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.662 -1.494 -4.574 1.00 0.00 H new ATOM 0 HZ PHE A 9 -8.615 -3.649 -5.759 1.00 0.00 H new ATOM 111 N VAL A 10 -6.663 -6.104 -0.575 1.00 0.00 N ATOM 112 CA VAL A 10 -6.466 -7.523 -0.859 1.00 0.00 C ATOM 113 C VAL A 10 -5.897 -8.240 0.362 1.00 0.00 C ATOM 114 O VAL A 10 -6.379 -9.301 0.757 1.00 0.00 O ATOM 115 CB VAL A 10 -5.525 -7.745 -2.066 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.239 -9.227 -2.271 1.00 0.00 C ATOM 117 CG2 VAL A 10 -6.126 -7.147 -3.326 1.00 0.00 C ATOM 0 H VAL A 10 -5.959 -5.489 -0.983 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.444 -7.937 -1.106 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.582 -7.242 -1.854 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.575 -9.355 -3.126 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.763 -9.633 -1.378 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.174 -9.756 -2.456 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.450 -7.312 -4.165 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.085 -7.622 -3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.275 -6.076 -3.186 1.00 0.00 H new ATOM 127 N LEU A 11 -4.871 -7.647 0.958 1.00 0.00 N ATOM 128 CA LEU A 11 -4.238 -8.221 2.137 1.00 0.00 C ATOM 129 C LEU A 11 -3.635 -7.113 2.992 1.00 0.00 C ATOM 130 O LEU A 11 -4.041 -6.905 4.134 1.00 0.00 O ATOM 131 CB LEU A 11 -3.158 -9.233 1.716 1.00 0.00 C ATOM 132 CG LEU A 11 -2.756 -10.279 2.770 1.00 0.00 C ATOM 133 CD1 LEU A 11 -1.938 -9.656 3.893 1.00 0.00 C ATOM 134 CD2 LEU A 11 -3.992 -10.968 3.332 1.00 0.00 C ATOM 0 H LEU A 11 -4.459 -6.768 0.644 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.988 -8.746 2.728 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.510 -9.759 0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.265 -8.679 1.425 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.130 -11.023 2.277 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.672 -10.424 4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.030 -9.216 3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.526 -8.881 4.384 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.691 -11.705 4.076 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.642 -10.227 3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.530 -11.466 2.525 1.00 0.00 H new ATOM 146 N GLY A 12 -2.669 -6.406 2.429 1.00 0.00 N ATOM 147 CA GLY A 12 -2.030 -5.328 3.152 1.00 0.00 C ATOM 148 C GLY A 12 -0.541 -5.247 2.881 1.00 0.00 C ATOM 149 O GLY A 12 0.170 -6.249 2.965 1.00 0.00 O ATOM 0 H GLY A 12 -2.316 -6.559 1.484 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.498 -4.383 2.876 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.194 -5.465 4.221 1.00 0.00 H new ATOM 153 N CYS A 13 -0.068 -4.052 2.566 1.00 0.00 N ATOM 154 CA CYS A 13 1.346 -3.830 2.291 1.00 0.00 C ATOM 155 C CYS A 13 2.106 -3.628 3.598 1.00 0.00 C ATOM 156 O CYS A 13 2.553 -2.522 3.904 1.00 0.00 O ATOM 157 CB CYS A 13 1.522 -2.609 1.388 1.00 0.00 C ATOM 158 SG CYS A 13 0.377 -2.565 -0.027 1.00 0.00 S ATOM 0 H CYS A 13 -0.646 -3.214 2.494 1.00 0.00 H new ATOM 0 HA CYS A 13 1.747 -4.705 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.383 -1.706 1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.546 -2.590 1.015 1.00 0.00 H new ATOM 163 N ASN A 14 2.217 -4.695 4.381 1.00 0.00 N ATOM 164 CA ASN A 14 2.891 -4.647 5.676 1.00 0.00 C ATOM 165 C ASN A 14 4.418 -4.572 5.526 1.00 0.00 C ATOM 166 O ASN A 14 5.154 -5.331 6.155 1.00 0.00 O ATOM 167 CB ASN A 14 2.497 -5.871 6.515 1.00 0.00 C ATOM 168 CG ASN A 14 2.784 -5.712 8.005 1.00 0.00 C ATOM 169 OD1 ASN A 14 3.281 -4.551 8.413 1.00 0.00 O flip ATOM 170 ND2 ASN A 14 2.551 -6.629 8.789 1.00 0.00 N flip ATOM 0 H ASN A 14 1.845 -5.613 4.139 1.00 0.00 H new ATOM 0 HA ASN A 14 2.570 -3.738 6.185 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.434 -6.067 6.378 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.033 -6.744 6.142 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.169 -7.510 8.445 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.740 -6.509 9.784 1.00 0.00 H new ATOM 177 N ASP A 15 4.887 -3.640 4.709 1.00 0.00 N ATOM 178 CA ASP A 15 6.318 -3.449 4.506 1.00 0.00 C ATOM 179 C ASP A 15 6.898 -2.628 5.653 1.00 0.00 C ATOM 180 O ASP A 15 6.173 -1.892 6.324 1.00 0.00 O ATOM 181 CB ASP A 15 6.600 -2.765 3.164 1.00 0.00 C ATOM 182 CG ASP A 15 8.062 -2.391 3.003 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.917 -3.291 3.086 1.00 0.00 O ATOM 184 OD2 ASP A 15 8.358 -1.187 2.832 1.00 0.00 O ATOM 0 H ASP A 15 4.297 -3.002 4.174 1.00 0.00 H new ATOM 0 HA ASP A 15 6.797 -4.428 4.488 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.306 -3.429 2.351 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.987 -1.868 3.080 1.00 0.00 H new ATOM 189 N SER A 16 8.196 -2.756 5.877 1.00 0.00 N ATOM 190 CA SER A 16 8.871 -2.030 6.943 1.00 0.00 C ATOM 191 C SER A 16 8.956 -0.532 6.647 1.00 0.00 C ATOM 192 O SER A 16 9.175 0.276 7.549 1.00 0.00 O ATOM 193 CB SER A 16 10.266 -2.613 7.160 1.00 0.00 C ATOM 194 OG SER A 16 10.193 -4.010 7.395 1.00 0.00 O ATOM 0 H SER A 16 8.808 -3.361 5.330 1.00 0.00 H new ATOM 0 HA SER A 16 8.284 -2.145 7.854 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.887 -2.418 6.286 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.744 -2.121 8.007 1.00 0.00 H new ATOM 0 HG SER A 16 11.096 -4.367 7.530 1.00 0.00 H new ATOM 200 N SER A 17 8.789 -0.166 5.387 1.00 0.00 N ATOM 201 CA SER A 17 8.856 1.231 4.989 1.00 0.00 C ATOM 202 C SER A 17 7.712 1.591 4.043 1.00 0.00 C ATOM 203 O SER A 17 7.890 2.360 3.104 1.00 0.00 O ATOM 204 CB SER A 17 10.205 1.509 4.319 1.00 0.00 C ATOM 205 OG SER A 17 10.460 0.586 3.268 1.00 0.00 O ATOM 0 H SER A 17 8.606 -0.816 4.622 1.00 0.00 H new ATOM 0 HA SER A 17 8.758 1.850 5.881 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.215 2.525 3.924 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.001 1.448 5.061 1.00 0.00 H new ATOM 0 HG SER A 17 9.677 0.010 3.141 1.00 0.00 H new ATOM 211 N CYS A 18 6.541 1.032 4.297 1.00 0.00 N ATOM 212 CA CYS A 18 5.375 1.287 3.462 1.00 0.00 C ATOM 213 C CYS A 18 4.134 1.427 4.330 1.00 0.00 C ATOM 214 O CYS A 18 4.062 0.846 5.413 1.00 0.00 O ATOM 215 CB CYS A 18 5.206 0.147 2.456 1.00 0.00 C ATOM 216 SG CYS A 18 3.744 0.275 1.376 1.00 0.00 S ATOM 0 H CYS A 18 6.370 0.397 5.076 1.00 0.00 H new ATOM 0 HA CYS A 18 5.517 2.219 2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.097 0.101 1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.152 -0.794 3.003 1.00 0.00 H new ATOM 221 N SER A 19 3.159 2.198 3.868 1.00 0.00 N ATOM 222 CA SER A 19 1.942 2.393 4.627 1.00 0.00 C ATOM 223 C SER A 19 0.749 1.905 3.829 1.00 0.00 C ATOM 224 O SER A 19 0.675 2.100 2.613 1.00 0.00 O ATOM 225 CB SER A 19 1.760 3.863 4.979 1.00 0.00 C ATOM 226 OG SER A 19 3.005 4.466 5.294 1.00 0.00 O ATOM 0 H SER A 19 3.191 2.693 2.977 1.00 0.00 H new ATOM 0 HA SER A 19 2.016 1.819 5.551 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.299 4.387 4.142 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.081 3.957 5.827 1.00 0.00 H new ATOM 0 HG SER A 19 2.864 5.410 5.515 1.00 0.00 H new ATOM 232 N CYS A 20 -0.181 1.277 4.516 1.00 0.00 N ATOM 233 CA CYS A 20 -1.375 0.767 3.875 1.00 0.00 C ATOM 234 C CYS A 20 -2.351 1.893 3.602 1.00 0.00 C ATOM 235 O CYS A 20 -2.599 2.741 4.458 1.00 0.00 O ATOM 236 CB CYS A 20 -2.040 -0.315 4.725 1.00 0.00 C ATOM 237 SG CYS A 20 -2.063 -1.954 3.931 1.00 0.00 S ATOM 0 H CYS A 20 -0.133 1.107 5.521 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.080 0.318 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.516 -0.390 5.678 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.064 -0.013 4.946 1.00 0.00 H new ATOM 242 N ASN A 21 -2.893 1.889 2.404 1.00 0.00 N ATOM 243 CA ASN A 21 -3.836 2.881 1.973 1.00 0.00 C ATOM 244 C ASN A 21 -4.794 2.214 1.009 1.00 0.00 C ATOM 245 O ASN A 21 -4.479 1.168 0.442 1.00 0.00 O ATOM 246 CB ASN A 21 -3.108 4.044 1.298 1.00 0.00 C ATOM 247 CG ASN A 21 -4.047 5.156 0.874 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.730 5.757 1.698 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.096 5.425 -0.421 1.00 0.00 N ATOM 0 H ASN A 21 -2.684 1.184 1.697 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.383 3.287 2.824 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.361 4.446 1.983 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.572 3.674 0.424 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.718 6.155 -0.767 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.512 4.902 -1.073 1.00 0.00 H new ATOM 256 N TYR A 22 -5.956 2.790 0.847 1.00 0.00 N ATOM 257 CA TYR A 22 -6.952 2.227 -0.040 1.00 0.00 C ATOM 258 C TYR A 22 -7.229 3.163 -1.203 1.00 0.00 C ATOM 259 O TYR A 22 -7.375 4.371 -1.023 1.00 0.00 O ATOM 260 CB TYR A 22 -8.249 1.921 0.721 1.00 0.00 C ATOM 261 CG TYR A 22 -8.124 0.801 1.737 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.280 0.913 2.837 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.851 -0.375 1.590 1.00 0.00 C ATOM 264 CE1 TYR A 22 -7.163 -0.110 3.757 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.739 -1.403 2.508 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.895 -1.266 3.588 1.00 0.00 C ATOM 267 OH TYR A 22 -7.783 -2.287 4.502 1.00 0.00 O ATOM 0 H TYR A 22 -6.241 3.650 1.316 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.558 1.292 -0.438 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.579 2.825 1.232 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.026 1.660 0.002 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.705 1.817 2.974 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.514 -0.487 0.745 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.502 -0.005 4.604 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.311 -2.310 2.379 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.366 -3.029 4.237 1.00 0.00 H new ATOM 277 N PRO A 23 -7.293 2.609 -2.420 1.00 0.00 N ATOM 278 CA PRO A 23 -7.122 1.174 -2.660 1.00 0.00 C ATOM 279 C PRO A 23 -5.660 0.722 -2.595 1.00 0.00 C ATOM 280 O PRO A 23 -5.356 -0.321 -2.023 1.00 0.00 O ATOM 281 CB PRO A 23 -7.669 0.975 -4.083 1.00 0.00 C ATOM 282 CG PRO A 23 -8.280 2.283 -4.467 1.00 0.00 C ATOM 283 CD PRO A 23 -7.557 3.325 -3.667 1.00 0.00 C ATOM 0 HA PRO A 23 -7.633 0.586 -1.898 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.873 0.697 -4.773 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.408 0.174 -4.110 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.171 2.466 -5.536 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.348 2.294 -4.249 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.638 3.651 -4.154 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.166 4.215 -3.507 1.00 0.00 H new ATOM 291 N ILE A 24 -4.775 1.505 -3.200 1.00 0.00 N ATOM 292 CA ILE A 24 -3.345 1.189 -3.240 1.00 0.00 C ATOM 293 C ILE A 24 -2.596 1.774 -2.045 1.00 0.00 C ATOM 294 O ILE A 24 -3.048 2.742 -1.436 1.00 0.00 O ATOM 295 CB ILE A 24 -2.667 1.676 -4.547 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.657 3.214 -4.648 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.353 1.061 -5.760 1.00 0.00 C ATOM 298 CD1 ILE A 24 -4.000 3.843 -4.969 1.00 0.00 C ATOM 0 H ILE A 24 -5.022 2.373 -3.675 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.287 0.101 -3.201 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.628 1.346 -4.524 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.297 3.623 -3.704 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.942 3.508 -5.416 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.866 1.412 -6.670 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.282 -0.025 -5.706 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.402 1.356 -5.773 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.892 4.926 -5.019 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.357 3.469 -5.929 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.718 3.586 -4.190 1.00 0.00 H new ATOM 310 N CYS A 25 -1.452 1.179 -1.721 1.00 0.00 N ATOM 311 CA CYS A 25 -0.638 1.627 -0.591 1.00 0.00 C ATOM 312 C CYS A 25 0.305 2.758 -1.001 1.00 0.00 C ATOM 313 O CYS A 25 0.386 3.111 -2.181 1.00 0.00 O ATOM 314 CB CYS A 25 0.170 0.453 -0.041 1.00 0.00 C ATOM 315 SG CYS A 25 -0.837 -0.997 0.407 1.00 0.00 S ATOM 0 H CYS A 25 -1.065 0.382 -2.226 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.307 2.007 0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.908 0.154 -0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.721 0.785 0.839 1.00 0.00 H new ATOM 320 N VAL A 26 1.014 3.336 -0.026 1.00 0.00 N ATOM 321 CA VAL A 26 1.931 4.438 -0.300 1.00 0.00 C ATOM 322 C VAL A 26 3.267 4.238 0.401 1.00 0.00 C ATOM 323 O VAL A 26 3.344 3.592 1.448 1.00 0.00 O ATOM 324 CB VAL A 26 1.337 5.801 0.129 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.153 6.179 -0.751 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.927 5.778 1.595 1.00 0.00 C ATOM 0 H VAL A 26 0.968 3.058 0.954 1.00 0.00 H new ATOM 0 HA VAL A 26 2.088 4.445 -1.379 1.00 0.00 H new ATOM 0 HB VAL A 26 2.111 6.558 0.003 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.247 7.141 -0.429 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.479 6.250 -1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.622 5.417 -0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.513 6.747 1.872 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.175 5.004 1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.799 5.566 2.213 1.00 0.00 H new ATOM 336 N LYS A 27 4.318 4.794 -0.187 1.00 0.00 N ATOM 337 CA LYS A 27 5.659 4.684 0.368 1.00 0.00 C ATOM 338 C LYS A 27 6.481 5.920 0.037 1.00 0.00 C ATOM 339 O LYS A 27 6.507 6.353 -1.120 1.00 0.00 O ATOM 340 CB LYS A 27 6.378 3.452 -0.189 1.00 0.00 C ATOM 341 CG LYS A 27 7.790 3.300 0.341 1.00 0.00 C ATOM 342 CD LYS A 27 8.562 2.207 -0.375 1.00 0.00 C ATOM 343 CE LYS A 27 9.903 1.956 0.298 1.00 0.00 C ATOM 344 NZ LYS A 27 10.683 3.212 0.485 1.00 0.00 N ATOM 0 H LYS A 27 4.266 5.329 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 27 5.559 4.590 1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.804 2.560 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.409 3.517 -1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.320 4.246 0.232 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.753 3.076 1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.976 1.288 -0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.721 2.491 -1.415 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.739 1.485 1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.484 1.256 -0.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.650 2.978 0.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.718 3.736 -0.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.226 3.800 1.211 1.00 0.00 H new ATOM 358 N ASP A 28 7.162 6.450 1.059 1.00 0.00 N ATOM 359 CA ASP A 28 8.037 7.628 0.939 1.00 0.00 C ATOM 360 C ASP A 28 7.249 8.877 0.549 1.00 0.00 C ATOM 361 O ASP A 28 7.097 9.806 1.339 1.00 0.00 O ATOM 362 CB ASP A 28 9.159 7.368 -0.079 1.00 0.00 C ATOM 363 CG ASP A 28 10.005 6.150 0.265 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.833 5.580 1.367 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.838 5.740 -0.571 1.00 0.00 O ATOM 0 H ASP A 28 7.123 6.071 2.005 1.00 0.00 H new ATOM 0 HA ASP A 28 8.482 7.805 1.918 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.720 7.231 -1.067 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.802 8.246 -0.134 1.00 0.00 H new