USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 428 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 45 TYR OH : rot 180:sc= -2.86 USER MOD Set 1.2: A 50 LYS NZ :NH3+ 174:sc= 0.079 (180deg=0) USER MOD Set 2.1: A 44 THR OG1 : rot 16:sc= -0.453 USER MOD Set 2.2: A 53 THR OG1 : rot 167:sc= -0.382 USER MOD Single : A 1 THR N :NH3+ -154:sc= -0.0168 (180deg=-0.943) USER MOD Single : A 1 THR OG1 : rot 59:sc= 0.455 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.379 K(o=-0.38,f=-4.5!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.0114) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 38:sc= -0.488 USER MOD Single : A 25 THR OG1 : rot -170:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.65) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0391 K(o=-0.039,f=-1.1) USER MOD Single : A 37 ASN : amide:sc= -1.95 K(o=-2,f=-3.3!) USER MOD Single : A 49 THR OG1 : rot -56:sc= 0.776 USER MOD Single : A 51 THR OG1 : rot 170:sc= -1.9 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 14.878 4.006 4.569 1.00 0.00 N ATOM 2 CA THR A 1 14.354 3.053 3.548 1.00 0.00 C ATOM 3 C THR A 1 13.084 2.369 4.066 1.00 0.00 C ATOM 4 O THR A 1 13.086 1.195 4.386 1.00 0.00 O ATOM 5 CB THR A 1 15.476 2.031 3.348 1.00 0.00 C ATOM 6 OG1 THR A 1 15.821 1.459 4.602 1.00 0.00 O ATOM 7 CG2 THR A 1 16.699 2.725 2.747 1.00 0.00 C ATOM 0 H1 THR A 1 15.425 4.754 4.097 1.00 0.00 H new ATOM 0 H2 THR A 1 14.083 4.433 5.086 1.00 0.00 H new ATOM 0 H3 THR A 1 15.492 3.497 5.237 1.00 0.00 H new ATOM 0 HA THR A 1 14.087 3.550 2.615 1.00 0.00 H new ATOM 0 HB THR A 1 15.138 1.246 2.671 1.00 0.00 H new ATOM 0 HG1 THR A 1 15.031 1.033 4.996 1.00 0.00 H new ATOM 0 HG21 THR A 1 17.497 1.997 2.605 1.00 0.00 H new ATOM 0 HG22 THR A 1 16.433 3.164 1.785 1.00 0.00 H new ATOM 0 HG23 THR A 1 17.040 3.510 3.422 1.00 0.00 H new ATOM 17 N THR A 2 12.000 3.099 4.148 1.00 0.00 N ATOM 18 CA THR A 2 10.724 2.503 4.643 1.00 0.00 C ATOM 19 C THR A 2 9.570 2.867 3.705 1.00 0.00 C ATOM 20 O THR A 2 9.248 4.027 3.524 1.00 0.00 O ATOM 21 CB THR A 2 10.507 3.121 6.025 1.00 0.00 C ATOM 22 OG1 THR A 2 11.701 3.002 6.787 1.00 0.00 O ATOM 23 CG2 THR A 2 9.368 2.393 6.740 1.00 0.00 C ATOM 0 H THR A 2 11.945 4.085 3.892 1.00 0.00 H new ATOM 0 HA THR A 2 10.767 1.415 4.685 1.00 0.00 H new ATOM 0 HB THR A 2 10.248 4.174 5.916 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.565 3.399 7.673 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.215 2.835 7.725 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.453 2.485 6.155 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.623 1.339 6.851 1.00 0.00 H new ATOM 31 N PHE A 3 8.948 1.883 3.108 1.00 0.00 N ATOM 32 CA PHE A 3 7.811 2.160 2.177 1.00 0.00 C ATOM 33 C PHE A 3 6.530 2.416 2.976 1.00 0.00 C ATOM 34 O PHE A 3 6.412 2.009 4.115 1.00 0.00 O ATOM 35 CB PHE A 3 7.674 0.892 1.325 1.00 0.00 C ATOM 36 CG PHE A 3 8.959 0.648 0.565 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.492 1.656 -0.248 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.619 -0.583 0.679 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.683 1.433 -0.948 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.811 -0.804 -0.022 1.00 0.00 C ATOM 41 CZ PHE A 3 11.343 0.204 -0.835 1.00 0.00 C ATOM 0 H PHE A 3 9.179 0.896 3.225 1.00 0.00 H new ATOM 0 HA PHE A 3 7.984 3.043 1.562 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.449 0.037 1.962 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.843 0.998 0.628 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.984 2.605 -0.335 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.209 -1.360 1.307 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.093 2.210 -1.576 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.320 -1.753 0.065 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.263 0.033 -1.375 1.00 0.00 H new ATOM 51 N LYS A 4 5.572 3.090 2.387 1.00 0.00 N ATOM 52 CA LYS A 4 4.296 3.375 3.113 1.00 0.00 C ATOM 53 C LYS A 4 3.098 3.225 2.174 1.00 0.00 C ATOM 54 O LYS A 4 3.191 3.483 0.990 1.00 0.00 O ATOM 55 CB LYS A 4 4.413 4.827 3.583 1.00 0.00 C ATOM 56 CG LYS A 4 3.288 5.135 4.573 1.00 0.00 C ATOM 57 CD LYS A 4 3.382 6.598 5.018 1.00 0.00 C ATOM 58 CE LYS A 4 1.973 7.197 5.135 1.00 0.00 C ATOM 59 NZ LYS A 4 1.791 7.482 6.587 1.00 0.00 N ATOM 0 H LYS A 4 5.619 3.455 1.436 1.00 0.00 H new ATOM 0 HA LYS A 4 4.143 2.684 3.942 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.382 4.991 4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.356 5.502 2.729 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.320 4.947 4.109 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.360 4.476 5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.896 6.664 5.977 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.972 7.169 4.301 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.880 8.106 4.540 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.217 6.500 4.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.849 7.894 6.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.877 6.598 7.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.520 8.153 6.903 1.00 0.00 H new ATOM 73 N LEU A 5 1.972 2.825 2.703 1.00 0.00 N ATOM 74 CA LEU A 5 0.749 2.668 1.862 1.00 0.00 C ATOM 75 C LEU A 5 -0.488 3.017 2.690 1.00 0.00 C ATOM 76 O LEU A 5 -0.598 2.643 3.843 1.00 0.00 O ATOM 77 CB LEU A 5 0.716 1.193 1.447 1.00 0.00 C ATOM 78 CG LEU A 5 0.008 1.052 0.085 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.864 0.209 -0.868 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.351 0.372 0.279 1.00 0.00 C ATOM 0 H LEU A 5 1.846 2.599 3.690 1.00 0.00 H new ATOM 0 HA LEU A 5 0.761 3.324 0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.731 0.801 1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.194 0.605 2.202 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.135 2.044 -0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.355 0.115 -1.827 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.829 0.693 -1.015 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.017 -0.782 -0.440 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.850 0.274 -0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.204 -0.616 0.714 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.967 0.975 0.946 1.00 0.00 H new ATOM 92 N ILE A 6 -1.413 3.736 2.113 1.00 0.00 N ATOM 93 CA ILE A 6 -2.645 4.121 2.862 1.00 0.00 C ATOM 94 C ILE A 6 -3.848 3.326 2.340 1.00 0.00 C ATOM 95 O ILE A 6 -4.031 3.171 1.147 1.00 0.00 O ATOM 96 CB ILE A 6 -2.802 5.620 2.589 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.596 6.369 3.182 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.102 6.143 3.215 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.546 6.188 4.705 1.00 0.00 C ATOM 0 H ILE A 6 -1.369 4.075 1.152 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.581 3.909 3.929 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.846 5.787 1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.674 5.997 2.735 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.663 7.429 2.938 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.200 7.210 3.013 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.952 5.613 2.785 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.079 5.979 4.292 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.687 6.725 5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.460 6.583 5.149 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.456 5.128 4.943 1.00 0.00 H new ATOM 111 N ILE A 7 -4.662 2.820 3.231 1.00 0.00 N ATOM 112 CA ILE A 7 -5.854 2.028 2.804 1.00 0.00 C ATOM 113 C ILE A 7 -7.048 2.956 2.560 1.00 0.00 C ATOM 114 O ILE A 7 -7.535 3.606 3.467 1.00 0.00 O ATOM 115 CB ILE A 7 -6.139 1.072 3.968 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.918 0.177 4.208 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.348 0.193 3.632 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.140 -0.667 5.465 1.00 0.00 C ATOM 0 H ILE A 7 -4.551 2.922 4.240 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.678 1.489 1.873 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.350 1.655 4.865 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.754 -0.471 3.347 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.023 0.788 4.322 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.547 -0.485 4.462 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.220 0.824 3.462 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.138 -0.386 2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.271 -1.303 5.634 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.282 -0.011 6.324 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.025 -1.290 5.334 1.00 0.00 H new ATOM 130 N ASN A 8 -7.526 3.012 1.343 1.00 0.00 N ATOM 131 CA ASN A 8 -8.695 3.885 1.030 1.00 0.00 C ATOM 132 C ASN A 8 -9.910 3.019 0.694 1.00 0.00 C ATOM 133 O ASN A 8 -10.552 3.198 -0.324 1.00 0.00 O ATOM 134 CB ASN A 8 -8.267 4.711 -0.185 1.00 0.00 C ATOM 135 CG ASN A 8 -7.373 5.868 0.267 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.814 5.838 1.346 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.211 6.897 -0.519 1.00 0.00 N ATOM 0 H ASN A 8 -7.155 2.488 0.550 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.975 4.523 1.868 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.731 4.081 -0.895 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.145 5.098 -0.702 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.617 7.673 -0.227 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.679 6.925 -1.425 1.00 0.00 H new ATOM 144 N GLY A 9 -10.222 2.080 1.548 1.00 0.00 N ATOM 145 CA GLY A 9 -11.390 1.187 1.296 1.00 0.00 C ATOM 146 C GLY A 9 -12.679 1.909 1.690 1.00 0.00 C ATOM 147 O GLY A 9 -12.674 2.794 2.524 1.00 0.00 O ATOM 0 H GLY A 9 -9.715 1.893 2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.426 0.905 0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.287 0.266 1.869 1.00 0.00 H new ATOM 151 N LYS A 10 -13.783 1.539 1.090 1.00 0.00 N ATOM 152 CA LYS A 10 -15.085 2.200 1.415 1.00 0.00 C ATOM 153 C LYS A 10 -15.374 2.115 2.919 1.00 0.00 C ATOM 154 O LYS A 10 -16.018 2.979 3.484 1.00 0.00 O ATOM 155 CB LYS A 10 -16.140 1.422 0.626 1.00 0.00 C ATOM 156 CG LYS A 10 -15.883 1.590 -0.873 1.00 0.00 C ATOM 157 CD LYS A 10 -17.054 0.999 -1.662 1.00 0.00 C ATOM 158 CE LYS A 10 -18.062 2.105 -1.985 1.00 0.00 C ATOM 159 NZ LYS A 10 -19.387 1.424 -2.003 1.00 0.00 N ATOM 0 H LYS A 10 -13.839 0.804 0.385 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.077 3.258 1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.106 0.366 0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.137 1.783 0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.763 2.646 -1.116 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.955 1.091 -1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.692 0.542 -2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.536 0.211 -1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -18.035 2.896 -1.235 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -17.844 2.570 -2.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -20.131 2.118 -2.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -19.386 0.681 -2.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.570 0.997 -1.073 1.00 0.00 H new ATOM 173 N THR A 11 -14.901 1.080 3.564 1.00 0.00 N ATOM 174 CA THR A 11 -15.141 0.929 5.030 1.00 0.00 C ATOM 175 C THR A 11 -13.812 0.752 5.770 1.00 0.00 C ATOM 176 O THR A 11 -13.608 1.304 6.835 1.00 0.00 O ATOM 177 CB THR A 11 -16.002 -0.328 5.163 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.029 -0.303 4.181 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.627 -0.376 6.557 1.00 0.00 C ATOM 0 H THR A 11 -14.357 0.330 3.137 1.00 0.00 H new ATOM 0 HA THR A 11 -15.628 1.804 5.461 1.00 0.00 H new ATOM 0 HB THR A 11 -15.380 -1.211 5.016 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.581 -1.109 4.264 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.240 -1.272 6.650 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.838 -0.396 7.309 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.249 0.506 6.707 1.00 0.00 H new ATOM 187 N LEU A 12 -12.910 -0.014 5.212 1.00 0.00 N ATOM 188 CA LEU A 12 -11.590 -0.234 5.875 1.00 0.00 C ATOM 189 C LEU A 12 -10.599 0.856 5.458 1.00 0.00 C ATOM 190 O LEU A 12 -10.622 1.330 4.337 1.00 0.00 O ATOM 191 CB LEU A 12 -11.121 -1.603 5.381 1.00 0.00 C ATOM 192 CG LEU A 12 -12.072 -2.685 5.896 1.00 0.00 C ATOM 193 CD1 LEU A 12 -11.980 -3.917 4.995 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.680 -3.068 7.324 1.00 0.00 C ATOM 0 H LEU A 12 -13.032 -0.498 4.323 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.663 -0.196 6.962 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.092 -1.618 4.291 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.107 -1.799 5.729 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.094 -2.305 5.888 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.658 -4.688 5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.258 -3.645 3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.959 -4.298 5.003 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.357 -3.839 7.693 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.658 -3.448 7.331 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.745 -2.190 7.967 1.00 0.00 H new ATOM 206 N LYS A 13 -9.731 1.256 6.353 1.00 0.00 N ATOM 207 CA LYS A 13 -8.734 2.317 6.018 1.00 0.00 C ATOM 208 C LYS A 13 -7.538 2.244 6.972 1.00 0.00 C ATOM 209 O LYS A 13 -7.440 1.347 7.789 1.00 0.00 O ATOM 210 CB LYS A 13 -9.484 3.637 6.199 1.00 0.00 C ATOM 211 CG LYS A 13 -10.225 3.985 4.906 1.00 0.00 C ATOM 212 CD LYS A 13 -10.277 5.505 4.741 1.00 0.00 C ATOM 213 CE LYS A 13 -11.262 6.095 5.753 1.00 0.00 C ATOM 214 NZ LYS A 13 -12.593 6.006 5.091 1.00 0.00 N ATOM 0 H LYS A 13 -9.670 0.892 7.304 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.340 2.207 5.008 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.191 3.556 7.025 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.785 4.433 6.455 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.720 3.533 4.052 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.235 3.577 4.932 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.285 5.932 4.891 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.584 5.761 3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.248 5.536 6.689 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.009 7.127 5.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.333 5.893 5.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.769 6.875 4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.607 5.188 4.449 1.00 0.00 H new ATOM 228 N GLY A 14 -6.631 3.183 6.872 1.00 0.00 N ATOM 229 CA GLY A 14 -5.438 3.179 7.768 1.00 0.00 C ATOM 230 C GLY A 14 -4.164 3.264 6.926 1.00 0.00 C ATOM 231 O GLY A 14 -4.217 3.394 5.718 1.00 0.00 O ATOM 0 H GLY A 14 -6.667 3.954 6.205 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.486 4.021 8.459 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.427 2.272 8.372 1.00 0.00 H new ATOM 235 N GLU A 15 -3.019 3.191 7.557 1.00 0.00 N ATOM 236 CA GLU A 15 -1.732 3.267 6.800 1.00 0.00 C ATOM 237 C GLU A 15 -0.873 2.032 7.095 1.00 0.00 C ATOM 238 O GLU A 15 -1.116 1.314 8.047 1.00 0.00 O ATOM 239 CB GLU A 15 -1.042 4.542 7.302 1.00 0.00 C ATOM 240 CG GLU A 15 -0.830 4.465 8.818 1.00 0.00 C ATOM 241 CD GLU A 15 -0.008 5.669 9.280 1.00 0.00 C ATOM 242 OE1 GLU A 15 1.208 5.567 9.280 1.00 0.00 O ATOM 243 OE2 GLU A 15 -0.608 6.673 9.628 1.00 0.00 O ATOM 0 H GLU A 15 -2.920 3.082 8.566 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.889 3.294 5.722 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.083 4.668 6.799 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.648 5.414 7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.792 4.450 9.330 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.316 3.539 9.078 1.00 0.00 H new ATOM 250 N THR A 16 0.127 1.782 6.286 1.00 0.00 N ATOM 251 CA THR A 16 1.002 0.590 6.520 1.00 0.00 C ATOM 252 C THR A 16 2.350 0.761 5.815 1.00 0.00 C ATOM 253 O THR A 16 2.427 1.309 4.734 1.00 0.00 O ATOM 254 CB THR A 16 0.233 -0.598 5.929 1.00 0.00 C ATOM 255 OG1 THR A 16 1.008 -1.779 6.078 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.050 -0.358 4.442 1.00 0.00 C ATOM 0 H THR A 16 0.375 2.350 5.476 1.00 0.00 H new ATOM 0 HA THR A 16 1.219 0.449 7.579 1.00 0.00 H new ATOM 0 HB THR A 16 -0.715 -0.708 6.456 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.519 -2.541 5.703 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.596 -1.208 4.034 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.647 0.546 4.327 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.892 -0.241 3.907 1.00 0.00 H new ATOM 264 N THR A 17 3.410 0.290 6.421 1.00 0.00 N ATOM 265 CA THR A 17 4.757 0.416 5.788 1.00 0.00 C ATOM 266 C THR A 17 5.482 -0.929 5.815 1.00 0.00 C ATOM 267 O THR A 17 5.176 -1.791 6.618 1.00 0.00 O ATOM 268 CB THR A 17 5.514 1.433 6.641 1.00 0.00 C ATOM 269 OG1 THR A 17 5.451 1.045 8.006 1.00 0.00 O ATOM 270 CG2 THR A 17 4.889 2.817 6.472 1.00 0.00 C ATOM 0 H THR A 17 3.400 -0.177 7.328 1.00 0.00 H new ATOM 0 HA THR A 17 4.686 0.728 4.746 1.00 0.00 H new ATOM 0 HB THR A 17 6.555 1.469 6.320 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.938 1.696 8.554 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.432 3.539 7.082 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.942 3.115 5.425 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.846 2.786 6.788 1.00 0.00 H new ATOM 278 N THR A 18 6.440 -1.111 4.943 1.00 0.00 N ATOM 279 CA THR A 18 7.191 -2.390 4.910 1.00 0.00 C ATOM 280 C THR A 18 8.675 -2.099 4.610 1.00 0.00 C ATOM 281 O THR A 18 9.023 -1.042 4.120 1.00 0.00 O ATOM 282 CB THR A 18 6.479 -3.212 3.799 1.00 0.00 C ATOM 283 OG1 THR A 18 5.717 -4.243 4.409 1.00 0.00 O ATOM 284 CG2 THR A 18 7.478 -3.846 2.828 1.00 0.00 C ATOM 0 H THR A 18 6.732 -0.421 4.251 1.00 0.00 H new ATOM 0 HA THR A 18 7.193 -2.943 5.849 1.00 0.00 H new ATOM 0 HB THR A 18 5.842 -2.533 3.233 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.310 -3.905 5.234 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.938 -4.411 2.068 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.066 -3.063 2.349 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.142 -4.516 3.375 1.00 0.00 H new ATOM 292 N GLU A 19 9.537 -3.043 4.889 1.00 0.00 N ATOM 293 CA GLU A 19 10.990 -2.848 4.612 1.00 0.00 C ATOM 294 C GLU A 19 11.455 -3.883 3.586 1.00 0.00 C ATOM 295 O GLU A 19 11.379 -5.075 3.823 1.00 0.00 O ATOM 296 CB GLU A 19 11.687 -3.067 5.954 1.00 0.00 C ATOM 297 CG GLU A 19 13.082 -2.441 5.912 1.00 0.00 C ATOM 298 CD GLU A 19 14.043 -3.276 6.761 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.244 -4.432 6.429 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.562 -2.744 7.728 1.00 0.00 O ATOM 0 H GLU A 19 9.294 -3.945 5.299 1.00 0.00 H new ATOM 0 HA GLU A 19 11.212 -1.862 4.204 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.101 -2.621 6.757 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.761 -4.133 6.168 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.439 -2.391 4.883 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.044 -1.418 6.286 1.00 0.00 H new ATOM 307 N ALA A 20 11.920 -3.441 2.444 1.00 0.00 N ATOM 308 CA ALA A 20 12.372 -4.405 1.397 1.00 0.00 C ATOM 309 C ALA A 20 13.394 -3.754 0.461 1.00 0.00 C ATOM 310 O ALA A 20 13.731 -2.594 0.602 1.00 0.00 O ATOM 311 CB ALA A 20 11.101 -4.761 0.628 1.00 0.00 C ATOM 0 H ALA A 20 12.006 -2.456 2.193 1.00 0.00 H new ATOM 0 HA ALA A 20 12.860 -5.279 1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.342 -5.469 -0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.378 -5.211 1.308 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.675 -3.858 0.191 1.00 0.00 H new ATOM 317 N VAL A 21 13.884 -4.502 -0.495 1.00 0.00 N ATOM 318 CA VAL A 21 14.887 -3.945 -1.456 1.00 0.00 C ATOM 319 C VAL A 21 14.293 -2.762 -2.219 1.00 0.00 C ATOM 320 O VAL A 21 14.971 -1.794 -2.509 1.00 0.00 O ATOM 321 CB VAL A 21 15.205 -5.096 -2.425 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.937 -5.533 -3.174 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.258 -4.637 -3.438 1.00 0.00 C ATOM 0 H VAL A 21 13.632 -5.478 -0.653 1.00 0.00 H new ATOM 0 HA VAL A 21 15.779 -3.582 -0.946 1.00 0.00 H new ATOM 0 HB VAL A 21 15.586 -5.941 -1.851 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.180 -6.348 -3.856 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.189 -5.870 -2.457 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.541 -4.691 -3.742 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.483 -5.453 -4.124 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.875 -3.785 -4.000 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.167 -4.345 -2.911 1.00 0.00 H new ATOM 333 N ASP A 22 13.038 -2.853 -2.565 1.00 0.00 N ATOM 334 CA ASP A 22 12.395 -1.758 -3.336 1.00 0.00 C ATOM 335 C ASP A 22 10.887 -1.755 -3.081 1.00 0.00 C ATOM 336 O ASP A 22 10.320 -2.751 -2.672 1.00 0.00 O ATOM 337 CB ASP A 22 12.700 -2.114 -4.788 1.00 0.00 C ATOM 338 CG ASP A 22 12.133 -1.037 -5.714 1.00 0.00 C ATOM 339 OD1 ASP A 22 10.974 -1.148 -6.080 1.00 0.00 O ATOM 340 OD2 ASP A 22 12.866 -0.118 -6.042 1.00 0.00 O ATOM 0 H ASP A 22 12.430 -3.642 -2.345 1.00 0.00 H new ATOM 0 HA ASP A 22 12.757 -0.766 -3.064 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.777 -2.201 -4.932 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.266 -3.083 -5.034 1.00 0.00 H new ATOM 345 N ALA A 23 10.235 -0.645 -3.317 1.00 0.00 N ATOM 346 CA ALA A 23 8.759 -0.579 -3.087 1.00 0.00 C ATOM 347 C ALA A 23 8.039 -1.580 -3.992 1.00 0.00 C ATOM 348 O ALA A 23 6.977 -2.073 -3.661 1.00 0.00 O ATOM 349 CB ALA A 23 8.354 0.854 -3.437 1.00 0.00 C ATOM 0 H ALA A 23 10.660 0.217 -3.658 1.00 0.00 H new ATOM 0 HA ALA A 23 8.494 -0.830 -2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.281 0.975 -3.291 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.889 1.551 -2.792 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.604 1.059 -4.478 1.00 0.00 H new ATOM 355 N ALA A 24 8.616 -1.894 -5.127 1.00 0.00 N ATOM 356 CA ALA A 24 7.970 -2.878 -6.051 1.00 0.00 C ATOM 357 C ALA A 24 7.819 -4.224 -5.338 1.00 0.00 C ATOM 358 O ALA A 24 6.769 -4.836 -5.362 1.00 0.00 O ATOM 359 CB ALA A 24 8.922 -3.004 -7.242 1.00 0.00 C ATOM 0 H ALA A 24 9.504 -1.512 -5.453 1.00 0.00 H new ATOM 0 HA ALA A 24 6.976 -2.562 -6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.512 -3.712 -7.963 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.041 -2.030 -7.717 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.892 -3.360 -6.896 1.00 0.00 H new ATOM 365 N THR A 25 8.864 -4.674 -4.690 1.00 0.00 N ATOM 366 CA THR A 25 8.794 -5.971 -3.954 1.00 0.00 C ATOM 367 C THR A 25 7.848 -5.832 -2.755 1.00 0.00 C ATOM 368 O THR A 25 6.970 -6.654 -2.545 1.00 0.00 O ATOM 369 CB THR A 25 10.238 -6.252 -3.495 1.00 0.00 C ATOM 370 OG1 THR A 25 11.032 -6.576 -4.628 1.00 0.00 O ATOM 371 CG2 THR A 25 10.270 -7.422 -2.501 1.00 0.00 C ATOM 0 H THR A 25 9.764 -4.197 -4.640 1.00 0.00 H new ATOM 0 HA THR A 25 8.409 -6.785 -4.569 1.00 0.00 H new ATOM 0 HB THR A 25 10.631 -5.363 -3.002 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.905 -6.908 -4.331 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.298 -7.606 -2.188 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.664 -7.175 -1.629 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.871 -8.317 -2.979 1.00 0.00 H new ATOM 379 N ALA A 26 8.025 -4.800 -1.964 1.00 0.00 N ATOM 380 CA ALA A 26 7.141 -4.618 -0.775 1.00 0.00 C ATOM 381 C ALA A 26 5.685 -4.496 -1.218 1.00 0.00 C ATOM 382 O ALA A 26 4.839 -5.252 -0.793 1.00 0.00 O ATOM 383 CB ALA A 26 7.598 -3.317 -0.108 1.00 0.00 C ATOM 0 H ALA A 26 8.739 -4.082 -2.091 1.00 0.00 H new ATOM 0 HA ALA A 26 7.207 -5.465 -0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.987 -3.126 0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.643 -3.407 0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.490 -2.491 -0.810 1.00 0.00 H new ATOM 389 N GLU A 27 5.397 -3.540 -2.069 1.00 0.00 N ATOM 390 CA GLU A 27 3.992 -3.323 -2.557 1.00 0.00 C ATOM 391 C GLU A 27 3.275 -4.645 -2.873 1.00 0.00 C ATOM 392 O GLU A 27 2.088 -4.779 -2.639 1.00 0.00 O ATOM 393 CB GLU A 27 4.141 -2.477 -3.824 1.00 0.00 C ATOM 394 CG GLU A 27 2.758 -2.084 -4.347 1.00 0.00 C ATOM 395 CD GLU A 27 2.838 -1.821 -5.852 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.504 -2.585 -6.532 1.00 0.00 O ATOM 397 OE2 GLU A 27 2.232 -0.861 -6.299 1.00 0.00 O ATOM 0 H GLU A 27 6.084 -2.891 -2.453 1.00 0.00 H new ATOM 0 HA GLU A 27 3.384 -2.837 -1.795 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.727 -1.583 -3.609 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.683 -3.038 -4.586 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.041 -2.879 -4.144 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.401 -1.193 -3.830 1.00 0.00 H new ATOM 404 N LYS A 28 3.988 -5.630 -3.367 1.00 0.00 N ATOM 405 CA LYS A 28 3.337 -6.947 -3.653 1.00 0.00 C ATOM 406 C LYS A 28 2.859 -7.540 -2.329 1.00 0.00 C ATOM 407 O LYS A 28 1.736 -7.991 -2.205 1.00 0.00 O ATOM 408 CB LYS A 28 4.426 -7.825 -4.276 1.00 0.00 C ATOM 409 CG LYS A 28 4.941 -7.179 -5.563 1.00 0.00 C ATOM 410 CD LYS A 28 6.377 -7.644 -5.822 1.00 0.00 C ATOM 411 CE LYS A 28 6.358 -8.885 -6.717 1.00 0.00 C ATOM 412 NZ LYS A 28 7.640 -9.587 -6.426 1.00 0.00 N ATOM 0 H LYS A 28 4.984 -5.580 -3.583 1.00 0.00 H new ATOM 0 HA LYS A 28 2.481 -6.863 -4.322 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.247 -7.957 -3.571 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.028 -8.817 -4.490 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.301 -7.452 -6.402 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.908 -6.093 -5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.948 -6.847 -6.299 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.873 -7.871 -4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.500 -9.520 -6.494 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.287 -8.612 -7.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.702 -10.450 -7.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.438 -8.961 -6.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.676 -9.841 -5.418 1.00 0.00 H new ATOM 426 N VAL A 29 3.702 -7.500 -1.328 1.00 0.00 N ATOM 427 CA VAL A 29 3.302 -8.015 0.015 1.00 0.00 C ATOM 428 C VAL A 29 2.192 -7.114 0.561 1.00 0.00 C ATOM 429 O VAL A 29 1.270 -7.573 1.208 1.00 0.00 O ATOM 430 CB VAL A 29 4.581 -7.926 0.875 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.246 -7.987 2.375 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.505 -9.094 0.520 1.00 0.00 C ATOM 0 H VAL A 29 4.652 -7.132 -1.384 1.00 0.00 H new ATOM 0 HA VAL A 29 2.920 -9.036 0.000 1.00 0.00 H new ATOM 0 HB VAL A 29 5.071 -6.974 0.669 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.166 -7.922 2.956 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.592 -7.155 2.636 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.742 -8.928 2.597 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.411 -9.038 1.124 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.994 -10.036 0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.769 -9.041 -0.536 1.00 0.00 H new ATOM 442 N LEU A 30 2.279 -5.832 0.308 1.00 0.00 N ATOM 443 CA LEU A 30 1.228 -4.907 0.814 1.00 0.00 C ATOM 444 C LEU A 30 -0.088 -5.249 0.121 1.00 0.00 C ATOM 445 O LEU A 30 -1.150 -5.143 0.697 1.00 0.00 O ATOM 446 CB LEU A 30 1.715 -3.493 0.452 1.00 0.00 C ATOM 447 CG LEU A 30 2.827 -2.978 1.411 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.210 -2.310 2.636 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.763 -4.092 1.897 1.00 0.00 C ATOM 0 H LEU A 30 3.029 -5.391 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 30 1.061 -4.984 1.888 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.094 -3.494 -0.570 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.871 -2.804 0.478 1.00 0.00 H new ATOM 0 HG LEU A 30 3.413 -2.265 0.831 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.003 -1.956 3.295 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.597 -1.466 2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.589 -3.030 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.516 -3.670 2.562 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.185 -4.844 2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.253 -4.555 1.041 1.00 0.00 H new ATOM 461 N LYS A 31 -0.013 -5.714 -1.105 1.00 0.00 N ATOM 462 CA LYS A 31 -1.252 -6.128 -1.830 1.00 0.00 C ATOM 463 C LYS A 31 -1.877 -7.282 -1.065 1.00 0.00 C ATOM 464 O LYS A 31 -3.054 -7.301 -0.766 1.00 0.00 O ATOM 465 CB LYS A 31 -0.776 -6.648 -3.185 1.00 0.00 C ATOM 466 CG LYS A 31 -1.981 -6.803 -4.126 1.00 0.00 C ATOM 467 CD LYS A 31 -1.807 -8.034 -5.030 1.00 0.00 C ATOM 468 CE LYS A 31 -1.552 -9.282 -4.177 1.00 0.00 C ATOM 469 NZ LYS A 31 -1.985 -10.431 -5.021 1.00 0.00 N ATOM 0 H LYS A 31 0.853 -5.824 -1.632 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.972 -5.316 -1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.050 -5.959 -3.617 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.271 -7.606 -3.062 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.896 -6.901 -3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.089 -5.908 -4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.700 -8.177 -5.639 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.975 -7.876 -5.716 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.499 -9.366 -3.908 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.117 -9.244 -3.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.839 -11.319 -4.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.993 -10.329 -5.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.426 -10.448 -5.898 1.00 0.00 H new ATOM 483 N GLN A 32 -1.059 -8.247 -0.734 1.00 0.00 N ATOM 484 CA GLN A 32 -1.543 -9.429 0.038 1.00 0.00 C ATOM 485 C GLN A 32 -2.274 -8.957 1.300 1.00 0.00 C ATOM 486 O GLN A 32 -3.311 -9.478 1.665 1.00 0.00 O ATOM 487 CB GLN A 32 -0.284 -10.205 0.405 1.00 0.00 C ATOM 488 CG GLN A 32 0.015 -11.240 -0.682 1.00 0.00 C ATOM 489 CD GLN A 32 1.514 -11.541 -0.703 1.00 0.00 C ATOM 490 OE1 GLN A 32 2.266 -10.892 -1.403 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.985 -12.504 0.041 1.00 0.00 N ATOM 0 H GLN A 32 -0.066 -8.266 -0.968 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.243 -10.042 -0.530 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.558 -9.522 0.512 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.417 -10.701 1.367 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.547 -12.154 -0.493 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.305 -10.865 -1.654 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.355 -13.049 0.629 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.984 -12.711 0.035 1.00 0.00 H new ATOM 500 N TYR A 33 -1.747 -7.944 1.945 1.00 0.00 N ATOM 501 CA TYR A 33 -2.415 -7.393 3.164 1.00 0.00 C ATOM 502 C TYR A 33 -3.780 -6.824 2.759 1.00 0.00 C ATOM 503 O TYR A 33 -4.768 -6.991 3.448 1.00 0.00 O ATOM 504 CB TYR A 33 -1.480 -6.284 3.661 1.00 0.00 C ATOM 505 CG TYR A 33 -2.102 -5.595 4.845 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.008 -6.178 6.107 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.780 -4.384 4.674 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.591 -5.553 7.208 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.363 -3.754 5.777 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.270 -4.338 7.047 1.00 0.00 C ATOM 511 OH TYR A 33 -3.847 -3.719 8.137 1.00 0.00 O ATOM 0 H TYR A 33 -0.881 -7.475 1.678 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.586 -8.139 3.940 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.514 -6.706 3.939 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.296 -5.564 2.863 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.484 -7.114 6.232 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.853 -3.937 3.693 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.519 -6.006 8.186 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.885 -2.817 5.650 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.277 -2.886 7.851 1.00 0.00 H new ATOM 521 N ILE A 34 -3.830 -6.165 1.632 1.00 0.00 N ATOM 522 CA ILE A 34 -5.120 -5.588 1.143 1.00 0.00 C ATOM 523 C ILE A 34 -6.090 -6.727 0.796 1.00 0.00 C ATOM 524 O ILE A 34 -7.294 -6.556 0.819 1.00 0.00 O ATOM 525 CB ILE A 34 -4.747 -4.790 -0.115 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.728 -3.682 0.260 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.013 -4.198 -0.761 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.425 -2.438 0.826 1.00 0.00 C ATOM 0 H ILE A 34 -3.028 -6.000 1.024 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.610 -4.959 1.886 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.281 -5.450 -0.846 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.023 -4.070 0.995 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.150 -3.406 -0.622 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.737 -3.634 -1.652 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.692 -5.005 -1.038 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.508 -3.535 -0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.678 -1.685 1.077 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.111 -2.035 0.081 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.982 -2.709 1.723 1.00 0.00 H new ATOM 540 N ASN A 35 -5.567 -7.886 0.472 1.00 0.00 N ATOM 541 CA ASN A 35 -6.445 -9.046 0.116 1.00 0.00 C ATOM 542 C ASN A 35 -7.435 -9.347 1.247 1.00 0.00 C ATOM 543 O ASN A 35 -8.631 -9.403 1.034 1.00 0.00 O ATOM 544 CB ASN A 35 -5.488 -10.224 -0.082 1.00 0.00 C ATOM 545 CG ASN A 35 -6.230 -11.377 -0.762 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.067 -11.157 -1.615 1.00 0.00 O ATOM 547 ND2 ASN A 35 -5.957 -12.605 -0.417 1.00 0.00 N ATOM 0 H ASN A 35 -4.566 -8.079 0.439 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.040 -8.844 -0.775 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.637 -9.917 -0.690 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.092 -10.550 0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.446 -13.381 -0.863 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.254 -12.789 0.299 1.00 0.00 H new ATOM 554 N ASP A 36 -6.943 -9.543 2.445 1.00 0.00 N ATOM 555 CA ASP A 36 -7.855 -9.845 3.593 1.00 0.00 C ATOM 556 C ASP A 36 -8.819 -8.676 3.835 1.00 0.00 C ATOM 557 O ASP A 36 -9.893 -8.855 4.378 1.00 0.00 O ATOM 558 CB ASP A 36 -6.940 -10.058 4.805 1.00 0.00 C ATOM 559 CG ASP A 36 -6.084 -8.812 5.045 1.00 0.00 C ATOM 560 OD1 ASP A 36 -6.655 -7.761 5.281 1.00 0.00 O ATOM 561 OD2 ASP A 36 -4.871 -8.933 4.993 1.00 0.00 O ATOM 0 H ASP A 36 -5.951 -9.507 2.678 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.470 -10.724 3.400 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.540 -10.272 5.690 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.298 -10.923 4.638 1.00 0.00 H new ATOM 566 N ASN A 37 -8.448 -7.485 3.431 1.00 0.00 N ATOM 567 CA ASN A 37 -9.348 -6.309 3.634 1.00 0.00 C ATOM 568 C ASN A 37 -10.361 -6.220 2.490 1.00 0.00 C ATOM 569 O ASN A 37 -11.462 -5.730 2.661 1.00 0.00 O ATOM 570 CB ASN A 37 -8.426 -5.088 3.627 1.00 0.00 C ATOM 571 CG ASN A 37 -7.448 -5.181 4.799 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.806 -5.631 5.869 1.00 0.00 O ATOM 573 ND2 ASN A 37 -6.220 -4.770 4.642 1.00 0.00 N ATOM 0 H ASN A 37 -7.562 -7.278 2.970 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.915 -6.382 4.562 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.879 -5.038 2.686 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.015 -4.174 3.702 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.560 -4.826 5.418 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.920 -4.392 3.743 1.00 0.00 H new ATOM 580 N GLY A 38 -9.994 -6.690 1.324 1.00 0.00 N ATOM 581 CA GLY A 38 -10.927 -6.638 0.161 1.00 0.00 C ATOM 582 C GLY A 38 -10.969 -5.215 -0.397 1.00 0.00 C ATOM 583 O GLY A 38 -11.986 -4.763 -0.887 1.00 0.00 O ATOM 0 H GLY A 38 -9.085 -7.109 1.129 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.600 -7.333 -0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.925 -6.949 0.468 1.00 0.00 H new ATOM 587 N ILE A 39 -9.869 -4.508 -0.326 1.00 0.00 N ATOM 588 CA ILE A 39 -9.837 -3.110 -0.852 1.00 0.00 C ATOM 589 C ILE A 39 -8.851 -3.007 -2.020 1.00 0.00 C ATOM 590 O ILE A 39 -7.839 -2.336 -1.934 1.00 0.00 O ATOM 591 CB ILE A 39 -9.376 -2.244 0.330 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.338 -2.410 1.519 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.340 -0.773 -0.093 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.767 -2.032 1.107 1.00 0.00 C ATOM 0 H ILE A 39 -8.991 -4.839 0.074 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.808 -2.789 -1.230 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.379 -2.564 0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.315 -3.441 1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.013 -1.781 2.348 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.013 -0.161 0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.645 -0.650 -0.924 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.336 -0.459 -0.404 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.436 -2.155 1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.788 -0.994 0.776 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.094 -2.679 0.293 1.00 0.00 H new ATOM 606 N ASP A 40 -9.143 -3.667 -3.111 1.00 0.00 N ATOM 607 CA ASP A 40 -8.233 -3.614 -4.294 1.00 0.00 C ATOM 608 C ASP A 40 -8.897 -2.832 -5.430 1.00 0.00 C ATOM 609 O ASP A 40 -9.882 -3.267 -5.998 1.00 0.00 O ATOM 610 CB ASP A 40 -8.021 -5.073 -4.698 1.00 0.00 C ATOM 611 CG ASP A 40 -6.886 -5.673 -3.866 1.00 0.00 C ATOM 612 OD1 ASP A 40 -5.837 -5.053 -3.797 1.00 0.00 O ATOM 613 OD2 ASP A 40 -7.085 -6.741 -3.311 1.00 0.00 O ATOM 0 H ASP A 40 -9.976 -4.243 -3.234 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.290 -3.115 -4.071 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.938 -5.641 -4.544 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.781 -5.136 -5.759 1.00 0.00 H new ATOM 618 N GLY A 41 -8.368 -1.681 -5.761 1.00 0.00 N ATOM 619 CA GLY A 41 -8.970 -0.864 -6.856 1.00 0.00 C ATOM 620 C GLY A 41 -7.868 -0.135 -7.627 1.00 0.00 C ATOM 621 O GLY A 41 -7.402 -0.604 -8.649 1.00 0.00 O ATOM 0 H GLY A 41 -7.544 -1.272 -5.319 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.535 -1.506 -7.532 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.673 -0.143 -6.439 1.00 0.00 H new ATOM 625 N GLU A 42 -7.455 1.014 -7.151 1.00 0.00 N ATOM 626 CA GLU A 42 -6.388 1.784 -7.862 1.00 0.00 C ATOM 627 C GLU A 42 -5.359 2.323 -6.865 1.00 0.00 C ATOM 628 O GLU A 42 -5.686 3.086 -5.975 1.00 0.00 O ATOM 629 CB GLU A 42 -7.125 2.941 -8.548 1.00 0.00 C ATOM 630 CG GLU A 42 -7.166 2.706 -10.060 1.00 0.00 C ATOM 631 CD GLU A 42 -8.468 3.270 -10.631 1.00 0.00 C ATOM 632 OE1 GLU A 42 -8.718 4.448 -10.431 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.193 2.516 -11.258 1.00 0.00 O ATOM 0 H GLU A 42 -7.811 1.452 -6.301 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.842 1.165 -8.573 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.139 3.022 -8.156 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.623 3.884 -8.331 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.311 3.185 -10.536 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.095 1.640 -10.275 1.00 0.00 H new ATOM 640 N TRP A 43 -4.116 1.938 -7.018 1.00 0.00 N ATOM 641 CA TRP A 43 -3.057 2.433 -6.090 1.00 0.00 C ATOM 642 C TRP A 43 -2.325 3.610 -6.736 1.00 0.00 C ATOM 643 O TRP A 43 -2.446 3.848 -7.924 1.00 0.00 O ATOM 644 CB TRP A 43 -2.070 1.273 -5.913 1.00 0.00 C ATOM 645 CG TRP A 43 -2.665 0.135 -5.138 1.00 0.00 C ATOM 646 CD1 TRP A 43 -3.973 -0.227 -5.098 1.00 0.00 C ATOM 647 CD2 TRP A 43 -1.962 -0.809 -4.288 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.100 -1.347 -4.301 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.892 -1.736 -3.770 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.615 -0.948 -3.926 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.499 -2.765 -2.922 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.215 -1.982 -3.065 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.155 -2.888 -2.565 1.00 0.00 C ATOM 0 H TRP A 43 -3.791 1.302 -7.746 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.479 2.759 -5.140 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.752 0.916 -6.893 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.178 1.632 -5.400 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.781 0.278 -5.606 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.983 -1.828 -4.127 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.119 -0.256 -4.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.229 -3.465 -2.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.824 -2.078 -2.787 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.842 -3.682 -1.903 1.00 0.00 H new ATOM 664 N THR A 44 -1.545 4.327 -5.971 1.00 0.00 N ATOM 665 CA THR A 44 -0.773 5.470 -6.541 1.00 0.00 C ATOM 666 C THR A 44 0.541 5.624 -5.779 1.00 0.00 C ATOM 667 O THR A 44 0.565 5.645 -4.562 1.00 0.00 O ATOM 668 CB THR A 44 -1.646 6.715 -6.369 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.845 6.971 -4.987 1.00 0.00 O ATOM 670 CG2 THR A 44 -2.999 6.505 -7.055 1.00 0.00 C ATOM 0 H THR A 44 -1.409 4.170 -4.972 1.00 0.00 H new ATOM 0 HA THR A 44 -0.533 5.313 -7.592 1.00 0.00 H new ATOM 0 HB THR A 44 -1.144 7.568 -6.826 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.189 6.465 -4.463 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.614 7.396 -6.927 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.843 6.321 -8.118 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.504 5.649 -6.608 1.00 0.00 H new ATOM 678 N TYR A 45 1.631 5.721 -6.488 1.00 0.00 N ATOM 679 CA TYR A 45 2.957 5.865 -5.820 1.00 0.00 C ATOM 680 C TYR A 45 3.290 7.352 -5.639 1.00 0.00 C ATOM 681 O TYR A 45 2.884 8.185 -6.428 1.00 0.00 O ATOM 682 CB TYR A 45 3.944 5.190 -6.782 1.00 0.00 C ATOM 683 CG TYR A 45 5.362 5.348 -6.279 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.696 4.953 -4.978 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.339 5.893 -7.118 1.00 0.00 C ATOM 686 CE1 TYR A 45 7.010 5.104 -4.518 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.652 6.043 -6.660 1.00 0.00 C ATOM 688 CZ TYR A 45 7.988 5.648 -5.360 1.00 0.00 C ATOM 689 OH TYR A 45 9.283 5.796 -4.910 1.00 0.00 O ATOM 0 H TYR A 45 1.661 5.707 -7.507 1.00 0.00 H new ATOM 0 HA TYR A 45 2.987 5.416 -4.827 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.701 4.132 -6.879 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.852 5.630 -7.775 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.941 4.532 -4.330 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.079 6.198 -8.121 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.269 4.801 -3.514 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.406 6.463 -7.309 1.00 0.00 H new ATOM 0 HH TYR A 45 9.833 6.187 -5.620 1.00 0.00 H new ATOM 699 N ASP A 46 4.029 7.689 -4.610 1.00 0.00 N ATOM 700 CA ASP A 46 4.392 9.123 -4.383 1.00 0.00 C ATOM 701 C ASP A 46 5.900 9.255 -4.159 1.00 0.00 C ATOM 702 O ASP A 46 6.481 8.551 -3.354 1.00 0.00 O ATOM 703 CB ASP A 46 3.632 9.557 -3.123 1.00 0.00 C ATOM 704 CG ASP A 46 2.131 9.304 -3.302 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.586 9.767 -4.291 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.555 8.653 -2.447 1.00 0.00 O ATOM 0 H ASP A 46 4.396 7.035 -3.919 1.00 0.00 H new ATOM 0 HA ASP A 46 4.132 9.743 -5.241 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.001 9.006 -2.258 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.810 10.614 -2.927 1.00 0.00 H new ATOM 711 N ASP A 47 6.535 10.158 -4.862 1.00 0.00 N ATOM 712 CA ASP A 47 8.008 10.350 -4.691 1.00 0.00 C ATOM 713 C ASP A 47 8.316 11.107 -3.386 1.00 0.00 C ATOM 714 O ASP A 47 9.465 11.302 -3.037 1.00 0.00 O ATOM 715 CB ASP A 47 8.454 11.167 -5.910 1.00 0.00 C ATOM 716 CG ASP A 47 7.709 12.506 -5.946 1.00 0.00 C ATOM 717 OD1 ASP A 47 8.059 13.378 -5.169 1.00 0.00 O ATOM 718 OD2 ASP A 47 6.801 12.634 -6.751 1.00 0.00 O ATOM 0 H ASP A 47 6.097 10.772 -5.548 1.00 0.00 H new ATOM 0 HA ASP A 47 8.534 9.397 -4.625 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.529 11.341 -5.868 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.257 10.608 -6.825 1.00 0.00 H new ATOM 723 N ALA A 48 7.304 11.534 -2.661 1.00 0.00 N ATOM 724 CA ALA A 48 7.544 12.275 -1.382 1.00 0.00 C ATOM 725 C ALA A 48 8.402 11.434 -0.430 1.00 0.00 C ATOM 726 O ALA A 48 9.558 11.731 -0.194 1.00 0.00 O ATOM 727 CB ALA A 48 6.152 12.498 -0.785 1.00 0.00 C ATOM 0 H ALA A 48 6.322 11.400 -2.903 1.00 0.00 H new ATOM 0 HA ALA A 48 8.076 13.212 -1.546 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.243 13.037 0.158 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.547 13.081 -1.480 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.674 11.535 -0.608 1.00 0.00 H new ATOM 733 N THR A 49 7.838 10.388 0.114 1.00 0.00 N ATOM 734 CA THR A 49 8.603 9.513 1.051 1.00 0.00 C ATOM 735 C THR A 49 8.388 8.043 0.676 1.00 0.00 C ATOM 736 O THR A 49 8.296 7.182 1.529 1.00 0.00 O ATOM 737 CB THR A 49 8.019 9.812 2.437 1.00 0.00 C ATOM 738 OG1 THR A 49 8.701 9.036 3.413 1.00 0.00 O ATOM 739 CG2 THR A 49 6.527 9.463 2.456 1.00 0.00 C ATOM 0 H THR A 49 6.874 10.100 -0.052 1.00 0.00 H new ATOM 0 HA THR A 49 9.677 9.698 1.018 1.00 0.00 H new ATOM 0 HB THR A 49 8.143 10.872 2.661 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.642 8.087 3.176 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.116 9.677 3.443 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.004 10.059 1.708 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.398 8.404 2.231 1.00 0.00 H new ATOM 747 N LYS A 50 8.291 7.760 -0.598 1.00 0.00 N ATOM 748 CA LYS A 50 8.062 6.352 -1.060 1.00 0.00 C ATOM 749 C LYS A 50 6.756 5.814 -0.467 1.00 0.00 C ATOM 750 O LYS A 50 6.714 4.730 0.084 1.00 0.00 O ATOM 751 CB LYS A 50 9.259 5.517 -0.566 1.00 0.00 C ATOM 752 CG LYS A 50 10.580 6.196 -0.947 1.00 0.00 C ATOM 753 CD LYS A 50 10.738 6.195 -2.468 1.00 0.00 C ATOM 754 CE LYS A 50 10.916 4.757 -2.962 1.00 0.00 C ATOM 755 NZ LYS A 50 11.906 4.845 -4.073 1.00 0.00 N ATOM 0 H LYS A 50 8.361 8.449 -1.347 1.00 0.00 H new ATOM 0 HA LYS A 50 7.980 6.303 -2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.204 5.396 0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.218 4.518 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.597 7.219 -0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.416 5.672 -0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.862 6.646 -2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.599 6.799 -2.755 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.277 4.108 -2.164 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.971 4.340 -3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.154 3.887 -4.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.493 5.379 -4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.762 5.331 -3.737 1.00 0.00 H new ATOM 769 N THR A 51 5.691 6.569 -0.579 1.00 0.00 N ATOM 770 CA THR A 51 4.380 6.111 -0.025 1.00 0.00 C ATOM 771 C THR A 51 3.572 5.403 -1.116 1.00 0.00 C ATOM 772 O THR A 51 4.069 5.144 -2.196 1.00 0.00 O ATOM 773 CB THR A 51 3.650 7.383 0.437 1.00 0.00 C ATOM 774 OG1 THR A 51 4.593 8.368 0.840 1.00 0.00 O ATOM 775 CG2 THR A 51 2.725 7.058 1.616 1.00 0.00 C ATOM 0 H THR A 51 5.673 7.483 -1.031 1.00 0.00 H new ATOM 0 HA THR A 51 4.512 5.407 0.796 1.00 0.00 H new ATOM 0 HB THR A 51 3.059 7.766 -0.395 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.134 9.223 0.978 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.212 7.965 1.937 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.990 6.315 1.307 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.315 6.663 2.443 1.00 0.00 H new ATOM 783 N TRP A 52 2.331 5.091 -0.839 1.00 0.00 N ATOM 784 CA TRP A 52 1.483 4.400 -1.850 1.00 0.00 C ATOM 785 C TRP A 52 0.003 4.672 -1.574 1.00 0.00 C ATOM 786 O TRP A 52 -0.342 5.484 -0.735 1.00 0.00 O ATOM 787 CB TRP A 52 1.772 2.917 -1.659 1.00 0.00 C ATOM 788 CG TRP A 52 3.055 2.550 -2.324 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.254 2.450 -1.712 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.276 2.216 -3.717 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.205 2.090 -2.652 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.647 1.934 -3.906 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.420 2.141 -4.820 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.152 1.586 -5.160 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.919 1.790 -6.085 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.285 1.514 -6.255 1.00 0.00 C ATOM 0 H TRP A 52 1.869 5.287 0.049 1.00 0.00 H new ATOM 0 HA TRP A 52 1.697 4.742 -2.863 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.826 2.684 -0.596 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.957 2.324 -2.074 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.441 2.622 -0.662 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.195 1.957 -2.444 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.368 2.354 -4.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.204 1.374 -5.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.249 1.732 -6.930 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.666 1.247 -7.230 1.00 0.00 H new ATOM 807 N THR A 53 -0.873 3.989 -2.269 1.00 0.00 N ATOM 808 CA THR A 53 -2.337 4.191 -2.048 1.00 0.00 C ATOM 809 C THR A 53 -3.123 2.978 -2.557 1.00 0.00 C ATOM 810 O THR A 53 -2.576 2.093 -3.188 1.00 0.00 O ATOM 811 CB THR A 53 -2.699 5.445 -2.850 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.771 6.481 -2.560 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.107 5.909 -2.478 1.00 0.00 C ATOM 0 H THR A 53 -0.636 3.299 -2.981 1.00 0.00 H new ATOM 0 HA THR A 53 -2.580 4.305 -0.991 1.00 0.00 H new ATOM 0 HB THR A 53 -2.664 5.210 -3.914 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.869 7.201 -3.217 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.359 6.801 -3.051 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.822 5.118 -2.704 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.145 6.139 -1.413 1.00 0.00 H new ATOM 821 N VAL A 54 -4.401 2.929 -2.276 1.00 0.00 N ATOM 822 CA VAL A 54 -5.238 1.772 -2.727 1.00 0.00 C ATOM 823 C VAL A 54 -6.723 2.091 -2.506 1.00 0.00 C ATOM 824 O VAL A 54 -7.302 1.734 -1.497 1.00 0.00 O ATOM 825 CB VAL A 54 -4.781 0.579 -1.859 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.823 0.962 -0.380 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.692 -0.635 -2.086 1.00 0.00 C ATOM 0 H VAL A 54 -4.904 3.644 -1.751 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.119 1.553 -3.788 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.761 0.321 -2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.499 0.115 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.159 1.808 -0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.841 1.237 -0.104 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.354 -1.465 -1.466 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.716 -0.376 -1.818 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.654 -0.927 -3.135 1.00 0.00 H new ATOM 837 N THR A 55 -7.337 2.759 -3.449 1.00 0.00 N ATOM 838 CA THR A 55 -8.782 3.109 -3.311 1.00 0.00 C ATOM 839 C THR A 55 -9.654 1.994 -3.894 1.00 0.00 C ATOM 840 O THR A 55 -9.488 1.601 -5.033 1.00 0.00 O ATOM 841 CB THR A 55 -8.955 4.398 -4.116 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.856 5.264 -3.865 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.254 5.089 -3.702 1.00 0.00 C ATOM 0 H THR A 55 -6.897 3.078 -4.312 1.00 0.00 H new ATOM 0 HA THR A 55 -9.079 3.234 -2.270 1.00 0.00 H new ATOM 0 HB THR A 55 -8.995 4.159 -5.179 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.965 6.089 -4.382 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.377 6.007 -4.276 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.097 4.425 -3.895 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.216 5.328 -2.639 1.00 0.00 H new ATOM 851 N GLU A 56 -10.582 1.486 -3.122 1.00 0.00 N ATOM 852 CA GLU A 56 -11.470 0.393 -3.630 1.00 0.00 C ATOM 853 C GLU A 56 -12.269 0.882 -4.842 1.00 0.00 C ATOM 854 O GLU A 56 -12.055 0.352 -5.920 1.00 0.00 O ATOM 855 CB GLU A 56 -12.411 0.062 -2.469 1.00 0.00 C ATOM 856 CG GLU A 56 -12.925 -1.371 -2.622 1.00 0.00 C ATOM 857 CD GLU A 56 -14.058 -1.400 -3.650 1.00 0.00 C ATOM 858 OE1 GLU A 56 -14.986 -0.621 -3.502 1.00 0.00 O ATOM 859 OE2 GLU A 56 -13.978 -2.201 -4.567 1.00 0.00 O ATOM 860 OXT GLU A 56 -13.079 1.777 -4.671 1.00 0.00 O ATOM 0 H GLU A 56 -10.764 1.780 -2.162 1.00 0.00 H new ATOM 0 HA GLU A 56 -10.901 -0.480 -3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.887 0.172 -1.519 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.248 0.760 -2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.115 -2.027 -2.940 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.281 -1.745 -1.662 1.00 0.00 H new TER 867 GLU A 56