USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 425 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 49 THR OG1 : rot 180:sc= 1.05 USER MOD Set 1.2: A 51 THR OG1 : rot 99:sc= 1.29 USER MOD Set 2.1: A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 32 GLN : amide:sc= -0.572 K(o=-1.3,f=-3.2) USER MOD Set 2.3: A 35 ASN : amide:sc= -0.75 X(o=-1.3,f=-0.99) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -163:sc= -0.0744 (180deg=-0.48) 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 K(o=0,f=-1.5) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0772) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= 0.0856 (180deg=-0.0611) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 120:sc= -1.1 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0461 USER MOD Single : A 25 THR OG1 : rot 55:sc= 0.794 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -169:sc=-0.00816 (180deg=-0.139) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.666 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.357 -2.964 -4.891 1.00 15.35 N ATOM 2 CA MET A 1 -13.259 -2.367 -5.870 1.00 64.15 C ATOM 3 C MET A 1 -12.652 -1.103 -6.469 1.00 23.20 C ATOM 4 O MET A 1 -12.414 -0.122 -5.764 1.00 10.33 O ATOM 5 CB MET A 1 -14.607 -2.042 -5.221 1.00 30.42 C ATOM 6 CG MET A 1 -15.182 -3.190 -4.407 1.00 51.25 C ATOM 7 SD MET A 1 -15.513 -4.653 -5.406 1.00 5.34 S ATOM 8 CE MET A 1 -15.719 -5.894 -4.130 1.00 31.54 C ATOM 0 H1 MET A 1 -12.642 -3.948 -4.711 1.00 15.35 H new ATOM 0 H2 MET A 1 -11.384 -2.947 -5.259 1.00 15.35 H new ATOM 0 H3 MET A 1 -12.401 -2.423 -4.004 1.00 15.35 H new ATOM 0 HA MET A 1 -13.414 -3.089 -6.672 1.00 64.15 H new ATOM 0 HB2 MET A 1 -14.490 -1.172 -4.575 1.00 30.42 H new ATOM 0 HB3 MET A 1 -15.319 -1.767 -5.999 1.00 30.42 H new ATOM 0 HG2 MET A 1 -14.485 -3.449 -3.610 1.00 51.25 H new ATOM 0 HG3 MET A 1 -16.106 -2.864 -3.929 1.00 51.25 H new ATOM 0 HE1 MET A 1 -15.930 -6.859 -4.591 1.00 31.54 H new ATOM 0 HE2 MET A 1 -14.804 -5.966 -3.541 1.00 31.54 H new ATOM 0 HE3 MET A 1 -16.548 -5.613 -3.480 1.00 31.54 H new ATOM 18 N THR A 2 -12.403 -1.133 -7.774 1.00 31.03 N ATOM 19 CA THR A 2 -11.822 0.010 -8.468 1.00 51.24 C ATOM 20 C THR A 2 -12.859 0.712 -9.336 1.00 42.33 C ATOM 21 O THR A 2 -13.667 0.064 -10.003 1.00 23.34 O ATOM 22 CB THR A 2 -10.632 -0.414 -9.350 1.00 44.04 C ATOM 23 OG1 THR A 2 -11.102 -1.144 -10.489 1.00 33.43 O ATOM 24 CG2 THR A 2 -9.652 -1.271 -8.563 1.00 65.01 C ATOM 0 H THR A 2 -12.595 -1.937 -8.372 1.00 31.03 H new ATOM 0 HA THR A 2 -11.469 0.699 -7.701 1.00 51.24 H new ATOM 0 HB THR A 2 -10.117 0.487 -9.683 1.00 44.04 H new ATOM 0 HG1 THR A 2 -10.340 -1.408 -11.045 1.00 33.43 H new ATOM 0 HG21 THR A 2 -8.821 -1.558 -9.207 1.00 65.01 H new ATOM 0 HG22 THR A 2 -9.273 -0.703 -7.713 1.00 65.01 H new ATOM 0 HG23 THR A 2 -10.159 -2.167 -8.204 1.00 65.01 H new ATOM 32 N PHE A 3 -12.832 2.040 -9.325 1.00 14.21 N ATOM 33 CA PHE A 3 -13.771 2.830 -10.113 1.00 11.03 C ATOM 34 C PHE A 3 -13.067 3.502 -11.287 1.00 1.44 C ATOM 35 O PHE A 3 -12.039 4.158 -11.117 1.00 51.21 O ATOM 36 CB PHE A 3 -14.442 3.888 -9.234 1.00 63.43 C ATOM 37 CG PHE A 3 -15.696 3.403 -8.564 1.00 1.05 C ATOM 38 CD1 PHE A 3 -16.907 4.038 -8.787 1.00 40.25 C ATOM 39 CD2 PHE A 3 -15.663 2.313 -7.710 1.00 64.04 C ATOM 40 CE1 PHE A 3 -18.063 3.594 -8.172 1.00 60.15 C ATOM 41 CE2 PHE A 3 -16.815 1.864 -7.093 1.00 41.21 C ATOM 42 CZ PHE A 3 -18.016 2.506 -7.323 1.00 21.42 C ATOM 0 H PHE A 3 -12.170 2.592 -8.779 1.00 14.21 H new ATOM 0 HA PHE A 3 -14.532 2.156 -10.507 1.00 11.03 H new ATOM 0 HB2 PHE A 3 -13.736 4.216 -8.471 1.00 63.43 H new ATOM 0 HB3 PHE A 3 -14.679 4.759 -9.845 1.00 63.43 H new ATOM 0 HD1 PHE A 3 -16.949 4.890 -9.449 1.00 40.25 H new ATOM 0 HD2 PHE A 3 -14.726 1.808 -7.524 1.00 64.04 H new ATOM 0 HE1 PHE A 3 -19.001 4.097 -8.355 1.00 60.15 H new ATOM 0 HE2 PHE A 3 -16.776 1.011 -6.431 1.00 41.21 H new ATOM 0 HZ PHE A 3 -18.917 2.158 -6.840 1.00 21.42 H new ATOM 52 N LYS A 4 -13.626 3.333 -12.481 1.00 3.25 N ATOM 53 CA LYS A 4 -13.053 3.921 -13.685 1.00 54.54 C ATOM 54 C LYS A 4 -13.978 4.989 -14.261 1.00 41.11 C ATOM 55 O LYS A 4 -15.182 4.771 -14.404 1.00 61.11 O ATOM 56 CB LYS A 4 -12.793 2.837 -14.733 1.00 3.33 C ATOM 57 CG LYS A 4 -12.349 3.386 -16.078 1.00 44.53 C ATOM 58 CD LYS A 4 -12.104 2.272 -17.081 1.00 33.45 C ATOM 59 CE LYS A 4 -10.724 1.657 -16.907 1.00 60.12 C ATOM 60 NZ LYS A 4 -10.504 0.515 -17.838 1.00 34.34 N1+ ATOM 0 H LYS A 4 -14.476 2.793 -12.640 1.00 3.25 H new ATOM 0 HA LYS A 4 -12.107 4.391 -13.416 1.00 54.54 H new ATOM 0 HB2 LYS A 4 -12.029 2.156 -14.358 1.00 3.33 H new ATOM 0 HB3 LYS A 4 -13.702 2.251 -14.871 1.00 3.33 H new ATOM 0 HG2 LYS A 4 -13.110 4.064 -16.464 1.00 44.53 H new ATOM 0 HG3 LYS A 4 -11.437 3.969 -15.951 1.00 44.53 H new ATOM 0 HD2 LYS A 4 -12.865 1.500 -16.962 1.00 33.45 H new ATOM 0 HD3 LYS A 4 -12.203 2.664 -18.093 1.00 33.45 H new ATOM 0 HE2 LYS A 4 -9.963 2.418 -17.080 1.00 60.12 H new ATOM 0 HE3 LYS A 4 -10.606 1.315 -15.879 1.00 60.12 H new ATOM 0 HZ1 LYS A 4 -9.552 0.123 -17.688 1.00 34.34 H new ATOM 0 HZ2 LYS A 4 -11.214 -0.223 -17.657 1.00 34.34 H new ATOM 0 HZ3 LYS A 4 -10.591 0.846 -18.820 1.00 34.34 H new ATOM 74 N LEU A 5 -13.408 6.143 -14.592 1.00 1.44 N ATOM 75 CA LEU A 5 -14.181 7.245 -15.154 1.00 1.13 C ATOM 76 C LEU A 5 -13.900 7.402 -16.645 1.00 71.35 C ATOM 77 O LEU A 5 -12.749 7.557 -17.057 1.00 1.22 O ATOM 78 CB LEU A 5 -13.857 8.548 -14.422 1.00 31.14 C ATOM 79 CG LEU A 5 -14.643 8.808 -13.136 1.00 44.21 C ATOM 80 CD1 LEU A 5 -14.479 7.648 -12.167 1.00 25.24 C ATOM 81 CD2 LEU A 5 -14.194 10.112 -12.491 1.00 23.24 C ATOM 0 H LEU A 5 -12.413 6.340 -14.481 1.00 1.44 H new ATOM 0 HA LEU A 5 -15.239 7.017 -15.024 1.00 1.13 H new ATOM 0 HB2 LEU A 5 -12.794 8.552 -14.182 1.00 31.14 H new ATOM 0 HB3 LEU A 5 -14.032 9.379 -15.106 1.00 31.14 H new ATOM 0 HG LEU A 5 -15.699 8.896 -13.390 1.00 44.21 H new ATOM 0 HD11 LEU A 5 -15.045 7.851 -11.258 1.00 25.24 H new ATOM 0 HD12 LEU A 5 -14.850 6.733 -12.629 1.00 25.24 H new ATOM 0 HD13 LEU A 5 -13.425 7.528 -11.919 1.00 25.24 H new ATOM 0 HD21 LEU A 5 -14.764 10.281 -11.577 1.00 23.24 H new ATOM 0 HD22 LEU A 5 -13.132 10.053 -12.251 1.00 23.24 H new ATOM 0 HD23 LEU A 5 -14.364 10.937 -13.182 1.00 23.24 H new ATOM 93 N ILE A 6 -14.956 7.364 -17.450 1.00 24.13 N ATOM 94 CA ILE A 6 -14.823 7.506 -18.894 1.00 62.22 C ATOM 95 C ILE A 6 -15.737 8.604 -19.426 1.00 53.35 C ATOM 96 O ILE A 6 -16.938 8.398 -19.597 1.00 75.11 O ATOM 97 CB ILE A 6 -15.146 6.188 -19.622 1.00 63.11 C ATOM 98 CG1 ILE A 6 -14.221 5.071 -19.135 1.00 32.15 C ATOM 99 CG2 ILE A 6 -15.021 6.369 -21.126 1.00 54.12 C ATOM 100 CD1 ILE A 6 -14.659 3.690 -19.572 1.00 20.03 C ATOM 0 H ILE A 6 -15.915 7.236 -17.126 1.00 24.13 H new ATOM 0 HA ILE A 6 -13.785 7.775 -19.089 1.00 62.22 H new ATOM 0 HB ILE A 6 -16.174 5.907 -19.394 1.00 63.11 H new ATOM 0 HG12 ILE A 6 -13.213 5.258 -19.505 1.00 32.15 H new ATOM 0 HG13 ILE A 6 -14.171 5.100 -18.047 1.00 32.15 H new ATOM 0 HG21 ILE A 6 -15.252 5.429 -21.626 1.00 54.12 H new ATOM 0 HG22 ILE A 6 -15.718 7.138 -21.459 1.00 54.12 H new ATOM 0 HG23 ILE A 6 -14.003 6.670 -21.373 1.00 54.12 H new ATOM 0 HD11 ILE A 6 -13.957 2.948 -19.191 1.00 20.03 H new ATOM 0 HD12 ILE A 6 -15.655 3.483 -19.179 1.00 20.03 H new ATOM 0 HD13 ILE A 6 -14.681 3.643 -20.661 1.00 20.03 H new ATOM 112 N ILE A 7 -15.159 9.773 -19.687 1.00 30.14 N ATOM 113 CA ILE A 7 -15.921 10.904 -20.201 1.00 34.51 C ATOM 114 C ILE A 7 -16.310 10.685 -21.659 1.00 52.33 C ATOM 115 O ILE A 7 -15.488 10.841 -22.562 1.00 72.34 O ATOM 116 CB ILE A 7 -15.127 12.217 -20.085 1.00 62.11 C ATOM 117 CG1 ILE A 7 -14.747 12.482 -18.626 1.00 32.31 C ATOM 118 CG2 ILE A 7 -15.937 13.377 -20.645 1.00 14.31 C ATOM 119 CD1 ILE A 7 -13.390 11.932 -18.246 1.00 75.32 C ATOM 0 H ILE A 7 -14.166 9.961 -19.551 1.00 30.14 H new ATOM 0 HA ILE A 7 -16.823 10.980 -19.593 1.00 34.51 H new ATOM 0 HB ILE A 7 -14.211 12.123 -20.668 1.00 62.11 H new ATOM 0 HG12 ILE A 7 -14.758 13.557 -18.446 1.00 32.31 H new ATOM 0 HG13 ILE A 7 -15.503 12.042 -17.976 1.00 32.31 H new ATOM 0 HG21 ILE A 7 -15.362 14.299 -20.556 1.00 14.31 H new ATOM 0 HG22 ILE A 7 -16.162 13.190 -21.695 1.00 14.31 H new ATOM 0 HG23 ILE A 7 -16.868 13.474 -20.086 1.00 14.31 H new ATOM 0 HD11 ILE A 7 -13.187 12.156 -17.199 1.00 75.32 H new ATOM 0 HD12 ILE A 7 -13.381 10.852 -18.394 1.00 75.32 H new ATOM 0 HD13 ILE A 7 -12.624 12.391 -18.871 1.00 75.32 H new ATOM 131 N ASN A 8 -17.570 10.325 -21.883 1.00 40.13 N ATOM 132 CA ASN A 8 -18.070 10.086 -23.232 1.00 12.04 C ATOM 133 C ASN A 8 -18.514 11.391 -23.886 1.00 11.01 C ATOM 134 O ASN A 8 -19.706 11.687 -23.957 1.00 0.32 O ATOM 135 CB ASN A 8 -19.236 9.096 -23.199 1.00 61.05 C ATOM 136 CG ASN A 8 -19.455 8.418 -24.537 1.00 42.52 C ATOM 137 OD1 ASN A 8 -18.859 8.799 -25.545 1.00 24.41 O ATOM 138 ND2 ASN A 8 -20.314 7.404 -24.553 1.00 64.13 N ATOM 0 H ASN A 8 -18.264 10.192 -21.147 1.00 40.13 H new ATOM 0 HA ASN A 8 -17.259 9.661 -23.823 1.00 12.04 H new ATOM 0 HB2 ASN A 8 -19.045 8.339 -22.438 1.00 61.05 H new ATOM 0 HB3 ASN A 8 -20.146 9.620 -22.907 1.00 61.05 H new ATOM 0 HD21 ASN A 8 -20.501 6.908 -25.424 1.00 64.13 H new ATOM 0 HD22 ASN A 8 -20.786 7.122 -23.694 1.00 64.13 H new ATOM 145 N GLY A 9 -17.547 12.168 -24.363 1.00 55.13 N ATOM 146 CA GLY A 9 -17.858 13.432 -25.004 1.00 54.33 C ATOM 147 C GLY A 9 -17.169 13.587 -26.345 1.00 12.13 C ATOM 148 O GLY A 9 -16.231 12.852 -26.658 1.00 31.02 O ATOM 0 H GLY A 9 -16.553 11.944 -24.317 1.00 55.13 H new ATOM 0 HA2 GLY A 9 -18.936 13.510 -25.142 1.00 54.33 H new ATOM 0 HA3 GLY A 9 -17.560 14.251 -24.349 1.00 54.33 H new ATOM 152 N LYS A 10 -17.633 14.544 -27.141 1.00 45.12 N ATOM 153 CA LYS A 10 -17.056 14.794 -28.456 1.00 44.22 C ATOM 154 C LYS A 10 -15.961 15.853 -28.379 1.00 23.05 C ATOM 155 O LYS A 10 -15.044 15.875 -29.199 1.00 25.41 O ATOM 156 CB LYS A 10 -18.142 15.239 -29.437 1.00 31.12 C ATOM 157 CG LYS A 10 -18.930 14.088 -30.038 1.00 10.22 C ATOM 158 CD LYS A 10 -19.587 14.486 -31.349 1.00 41.21 C ATOM 159 CE LYS A 10 -19.756 13.290 -32.274 1.00 15.11 C ATOM 160 NZ LYS A 10 -20.534 12.197 -31.630 1.00 12.24 N1+ ATOM 0 H LYS A 10 -18.409 15.160 -26.898 1.00 45.12 H new ATOM 0 HA LYS A 10 -16.613 13.864 -28.812 1.00 44.22 H new ATOM 0 HB2 LYS A 10 -18.830 15.910 -28.923 1.00 31.12 H new ATOM 0 HB3 LYS A 10 -17.680 15.811 -30.242 1.00 31.12 H new ATOM 0 HG2 LYS A 10 -18.266 13.240 -30.206 1.00 10.22 H new ATOM 0 HG3 LYS A 10 -19.693 13.761 -29.332 1.00 10.22 H new ATOM 0 HD2 LYS A 10 -20.561 14.932 -31.148 1.00 41.21 H new ATOM 0 HD3 LYS A 10 -18.983 15.247 -31.843 1.00 41.21 H new ATOM 0 HE2 LYS A 10 -20.261 13.606 -33.187 1.00 15.11 H new ATOM 0 HE3 LYS A 10 -18.775 12.915 -32.565 1.00 15.11 H new ATOM 0 HZ1 LYS A 10 -20.744 11.460 -32.333 1.00 12.24 H new ATOM 0 HZ2 LYS A 10 -19.978 11.787 -30.853 1.00 12.24 H new ATOM 0 HZ3 LYS A 10 -21.425 12.580 -31.254 1.00 12.24 H new ATOM 174 N THR A 11 -16.062 16.730 -27.384 1.00 4.01 N ATOM 175 CA THR A 11 -15.081 17.791 -27.199 1.00 71.41 C ATOM 176 C THR A 11 -13.950 17.340 -26.283 1.00 70.40 C ATOM 177 O THR A 11 -12.777 17.610 -26.547 1.00 41.44 O ATOM 178 CB THR A 11 -15.729 19.058 -26.608 1.00 75.24 C ATOM 179 OG1 THR A 11 -16.792 19.506 -27.458 1.00 62.30 O ATOM 180 CG2 THR A 11 -14.700 20.167 -26.448 1.00 75.13 C ATOM 0 H THR A 11 -16.814 16.726 -26.694 1.00 4.01 H new ATOM 0 HA THR A 11 -14.677 18.023 -28.184 1.00 71.41 H new ATOM 0 HB THR A 11 -16.129 18.811 -25.625 1.00 75.24 H new ATOM 0 HG1 THR A 11 -17.200 20.310 -27.075 1.00 62.30 H new ATOM 0 HG21 THR A 11 -15.180 21.051 -26.029 1.00 75.13 H new ATOM 0 HG22 THR A 11 -13.907 19.834 -25.779 1.00 75.13 H new ATOM 0 HG23 THR A 11 -14.275 20.412 -27.421 1.00 75.13 H new ATOM 188 N LEU A 12 -14.306 16.650 -25.205 1.00 10.53 N ATOM 189 CA LEU A 12 -13.319 16.159 -24.249 1.00 24.45 C ATOM 190 C LEU A 12 -13.339 14.635 -24.180 1.00 20.43 C ATOM 191 O LEU A 12 -14.379 14.007 -24.377 1.00 60.15 O ATOM 192 CB LEU A 12 -13.586 16.748 -22.863 1.00 64.24 C ATOM 193 CG LEU A 12 -12.484 16.542 -21.822 1.00 74.53 C ATOM 194 CD1 LEU A 12 -12.478 17.684 -20.818 1.00 13.05 C ATOM 195 CD2 LEU A 12 -12.663 15.207 -21.114 1.00 70.04 C ATOM 0 H LEU A 12 -15.271 16.418 -24.971 1.00 10.53 H new ATOM 0 HA LEU A 12 -12.332 16.476 -24.587 1.00 24.45 H new ATOM 0 HB2 LEU A 12 -13.759 17.819 -22.972 1.00 64.24 H new ATOM 0 HB3 LEU A 12 -14.508 16.314 -22.477 1.00 64.24 H new ATOM 0 HG LEU A 12 -11.522 16.532 -22.335 1.00 74.53 H new ATOM 0 HD11 LEU A 12 -11.688 17.520 -20.085 1.00 13.05 H new ATOM 0 HD12 LEU A 12 -12.301 18.625 -21.339 1.00 13.05 H new ATOM 0 HD13 LEU A 12 -13.441 17.726 -20.309 1.00 13.05 H new ATOM 0 HD21 LEU A 12 -11.871 15.077 -20.377 1.00 70.04 H new ATOM 0 HD22 LEU A 12 -13.631 15.188 -20.613 1.00 70.04 H new ATOM 0 HD23 LEU A 12 -12.616 14.399 -21.844 1.00 70.04 H new ATOM 207 N LYS A 13 -12.183 14.046 -23.894 1.00 54.31 N ATOM 208 CA LYS A 13 -12.067 12.597 -23.794 1.00 1.32 C ATOM 209 C LYS A 13 -10.881 12.205 -22.919 1.00 1.23 C ATOM 210 O LYS A 13 -9.761 12.666 -23.132 1.00 52.21 O ATOM 211 CB LYS A 13 -11.913 11.979 -25.187 1.00 51.43 C ATOM 212 CG LYS A 13 -12.480 10.574 -25.295 1.00 3.42 C ATOM 213 CD LYS A 13 -13.975 10.596 -25.561 1.00 73.01 C ATOM 214 CE LYS A 13 -14.537 9.189 -25.702 1.00 63.41 C ATOM 215 NZ LYS A 13 -14.441 8.424 -24.429 1.00 44.44 N1+ ATOM 0 H LYS A 13 -11.313 14.551 -23.727 1.00 54.31 H new ATOM 0 HA LYS A 13 -12.978 12.216 -23.333 1.00 1.32 H new ATOM 0 HB2 LYS A 13 -12.409 12.619 -25.916 1.00 51.43 H new ATOM 0 HB3 LYS A 13 -10.856 11.956 -25.450 1.00 51.43 H new ATOM 0 HG2 LYS A 13 -11.974 10.037 -26.098 1.00 3.42 H new ATOM 0 HG3 LYS A 13 -12.282 10.029 -24.372 1.00 3.42 H new ATOM 0 HD2 LYS A 13 -14.483 11.112 -24.746 1.00 73.01 H new ATOM 0 HD3 LYS A 13 -14.175 11.162 -26.471 1.00 73.01 H new ATOM 0 HE2 LYS A 13 -15.580 9.244 -26.015 1.00 63.41 H new ATOM 0 HE3 LYS A 13 -13.996 8.659 -26.486 1.00 63.41 H new ATOM 0 HZ1 LYS A 13 -15.062 7.591 -24.477 1.00 44.44 H new ATOM 0 HZ2 LYS A 13 -13.459 8.115 -24.283 1.00 44.44 H new ATOM 0 HZ3 LYS A 13 -14.735 9.030 -23.637 1.00 44.44 H new ATOM 229 N GLY A 14 -11.136 11.349 -21.934 1.00 54.42 N ATOM 230 CA GLY A 14 -10.078 10.909 -21.041 1.00 2.12 C ATOM 231 C GLY A 14 -10.379 9.567 -20.404 1.00 75.42 C ATOM 232 O GLY A 14 -11.335 8.892 -20.785 1.00 63.11 O ATOM 0 H GLY A 14 -12.055 10.952 -21.738 1.00 54.42 H new ATOM 0 HA2 GLY A 14 -9.142 10.843 -21.596 1.00 2.12 H new ATOM 0 HA3 GLY A 14 -9.933 11.655 -20.259 1.00 2.12 H new ATOM 236 N GLU A 15 -9.560 9.178 -19.432 1.00 72.23 N ATOM 237 CA GLU A 15 -9.743 7.907 -18.743 1.00 3.51 C ATOM 238 C GLU A 15 -8.896 7.848 -17.474 1.00 1.22 C ATOM 239 O GLU A 15 -7.714 8.197 -17.486 1.00 65.14 O ATOM 240 CB GLU A 15 -9.377 6.743 -19.667 1.00 14.14 C ATOM 241 CG GLU A 15 -9.693 5.378 -19.080 1.00 35.14 C ATOM 242 CD GLU A 15 -9.536 4.258 -20.092 1.00 55.32 C ATOM 243 OE1 GLU A 15 -9.542 3.080 -19.677 1.00 22.32 O ATOM 244 OE2 GLU A 15 -9.408 4.559 -21.296 1.00 15.31 O1- ATOM 0 H GLU A 15 -8.764 9.725 -19.104 1.00 72.23 H new ATOM 0 HA GLU A 15 -10.793 7.824 -18.463 1.00 3.51 H new ATOM 0 HB2 GLU A 15 -9.912 6.856 -20.610 1.00 14.14 H new ATOM 0 HB3 GLU A 15 -8.313 6.793 -19.896 1.00 14.14 H new ATOM 0 HG2 GLU A 15 -9.036 5.191 -18.231 1.00 35.14 H new ATOM 0 HG3 GLU A 15 -10.714 5.378 -18.699 1.00 35.14 H new ATOM 251 N THR A 16 -9.508 7.405 -16.381 1.00 21.54 N ATOM 252 CA THR A 16 -8.812 7.303 -15.104 1.00 1.20 C ATOM 253 C THR A 16 -9.389 6.177 -14.253 1.00 52.23 C ATOM 254 O THR A 16 -10.569 5.842 -14.362 1.00 32.01 O ATOM 255 CB THR A 16 -8.893 8.621 -14.313 1.00 21.41 C ATOM 256 OG1 THR A 16 -10.257 8.922 -13.999 1.00 33.41 O ATOM 257 CG2 THR A 16 -8.286 9.768 -15.109 1.00 3.32 C ATOM 0 H THR A 16 -10.484 7.111 -16.354 1.00 21.54 H new ATOM 0 HA THR A 16 -7.768 7.087 -15.329 1.00 1.20 H new ATOM 0 HB THR A 16 -8.327 8.500 -13.390 1.00 21.41 H new ATOM 0 HG1 THR A 16 -10.299 9.761 -13.494 1.00 33.41 H new ATOM 0 HG21 THR A 16 -8.355 10.689 -14.530 1.00 3.32 H new ATOM 0 HG22 THR A 16 -7.239 9.550 -15.321 1.00 3.32 H new ATOM 0 HG23 THR A 16 -8.829 9.888 -16.047 1.00 3.32 H new ATOM 265 N THR A 17 -8.549 5.595 -13.402 1.00 42.53 N ATOM 266 CA THR A 17 -8.976 4.506 -12.532 1.00 1.45 C ATOM 267 C THR A 17 -8.026 4.341 -11.351 1.00 74.25 C ATOM 268 O THR A 17 -6.863 4.743 -11.415 1.00 42.51 O ATOM 269 CB THR A 17 -9.057 3.173 -13.299 1.00 43.21 C ATOM 270 OG1 THR A 17 -9.565 3.398 -14.619 1.00 52.43 O ATOM 271 CG2 THR A 17 -9.953 2.183 -12.570 1.00 13.34 C ATOM 0 H THR A 17 -7.570 5.860 -13.297 1.00 42.53 H new ATOM 0 HA THR A 17 -9.968 4.767 -12.164 1.00 1.45 H new ATOM 0 HB THR A 17 -8.053 2.754 -13.362 1.00 43.21 H new ATOM 0 HG1 THR A 17 -8.901 3.108 -15.279 1.00 52.43 H new ATOM 0 HG21 THR A 17 -9.995 1.249 -13.130 1.00 13.34 H new ATOM 0 HG22 THR A 17 -9.550 1.992 -11.575 1.00 13.34 H new ATOM 0 HG23 THR A 17 -10.957 2.598 -12.481 1.00 13.34 H new ATOM 279 N THR A 18 -8.527 3.749 -10.272 1.00 40.42 N ATOM 280 CA THR A 18 -7.723 3.532 -9.076 1.00 72.45 C ATOM 281 C THR A 18 -8.456 2.648 -8.074 1.00 70.13 C ATOM 282 O THR A 18 -9.672 2.478 -8.156 1.00 43.25 O ATOM 283 CB THR A 18 -7.356 4.865 -8.396 1.00 73.30 C ATOM 284 OG1 THR A 18 -6.400 4.637 -7.355 1.00 32.51 O ATOM 285 CG2 THR A 18 -8.594 5.535 -7.817 1.00 71.22 C ATOM 0 H THR A 18 -9.487 3.411 -10.202 1.00 40.42 H new ATOM 0 HA THR A 18 -6.809 3.032 -9.396 1.00 72.45 H new ATOM 0 HB THR A 18 -6.923 5.524 -9.148 1.00 73.30 H new ATOM 0 HG1 THR A 18 -6.171 5.489 -6.929 1.00 32.51 H new ATOM 0 HG21 THR A 18 -8.311 6.474 -7.342 1.00 71.22 H new ATOM 0 HG22 THR A 18 -9.308 5.733 -8.616 1.00 71.22 H new ATOM 0 HG23 THR A 18 -9.051 4.878 -7.077 1.00 71.22 H new ATOM 293 N GLU A 19 -7.709 2.088 -7.128 1.00 13.01 N ATOM 294 CA GLU A 19 -8.289 1.220 -6.110 1.00 53.14 C ATOM 295 C GLU A 19 -8.699 2.025 -4.880 1.00 63.34 C ATOM 296 O GLU A 19 -7.986 2.931 -4.452 1.00 14.04 O ATOM 297 CB GLU A 19 -7.295 0.129 -5.710 1.00 12.24 C ATOM 298 CG GLU A 19 -7.920 -1.002 -4.911 1.00 52.52 C ATOM 299 CD GLU A 19 -7.055 -2.247 -4.885 1.00 43.01 C ATOM 300 OE1 GLU A 19 -7.215 -3.096 -5.788 1.00 34.33 O ATOM 301 OE2 GLU A 19 -6.221 -2.372 -3.965 1.00 40.31 O1- ATOM 0 H GLU A 19 -6.701 2.220 -7.045 1.00 13.01 H new ATOM 0 HA GLU A 19 -9.179 0.753 -6.532 1.00 53.14 H new ATOM 0 HB2 GLU A 19 -6.839 -0.283 -6.610 1.00 12.24 H new ATOM 0 HB3 GLU A 19 -6.493 0.577 -5.123 1.00 12.24 H new ATOM 0 HG2 GLU A 19 -8.096 -0.666 -3.889 1.00 52.52 H new ATOM 0 HG3 GLU A 19 -8.892 -1.249 -5.338 1.00 52.52 H new ATOM 308 N ALA A 20 -9.854 1.686 -4.317 1.00 73.01 N ATOM 309 CA ALA A 20 -10.360 2.375 -3.135 1.00 24.33 C ATOM 310 C ALA A 20 -10.846 1.381 -2.086 1.00 50.12 C ATOM 311 O ALA A 20 -11.210 0.250 -2.409 1.00 0.24 O ATOM 312 CB ALA A 20 -11.481 3.330 -3.521 1.00 21.43 C ATOM 0 H ALA A 20 -10.457 0.938 -4.660 1.00 73.01 H new ATOM 0 HA ALA A 20 -9.542 2.949 -2.701 1.00 24.33 H new ATOM 0 HB1 ALA A 20 -11.850 3.838 -2.630 1.00 21.43 H new ATOM 0 HB2 ALA A 20 -11.103 4.068 -4.229 1.00 21.43 H new ATOM 0 HB3 ALA A 20 -12.294 2.769 -3.982 1.00 21.43 H new ATOM 318 N VAL A 21 -10.848 1.810 -0.828 1.00 62.00 N ATOM 319 CA VAL A 21 -11.289 0.957 0.270 1.00 60.23 C ATOM 320 C VAL A 21 -12.686 0.404 0.009 1.00 63.31 C ATOM 321 O VAL A 21 -12.970 -0.757 0.305 1.00 62.31 O ATOM 322 CB VAL A 21 -11.293 1.721 1.607 1.00 33.45 C ATOM 323 CG1 VAL A 21 -12.141 2.980 1.501 1.00 12.12 C ATOM 324 CG2 VAL A 21 -11.794 0.825 2.730 1.00 32.32 C ATOM 0 H VAL A 21 -10.549 2.743 -0.544 1.00 62.00 H new ATOM 0 HA VAL A 21 -10.580 0.131 0.334 1.00 60.23 H new ATOM 0 HB VAL A 21 -10.270 2.019 1.838 1.00 33.45 H new ATOM 0 HG11 VAL A 21 -12.132 3.506 2.455 1.00 12.12 H new ATOM 0 HG12 VAL A 21 -11.734 3.628 0.725 1.00 12.12 H new ATOM 0 HG13 VAL A 21 -13.165 2.708 1.247 1.00 12.12 H new ATOM 0 HG21 VAL A 21 -11.790 1.381 3.668 1.00 32.32 H new ATOM 0 HG22 VAL A 21 -12.809 0.495 2.507 1.00 32.32 H new ATOM 0 HG23 VAL A 21 -11.142 -0.044 2.821 1.00 32.32 H new ATOM 334 N ASP A 22 -13.552 1.242 -0.549 1.00 14.51 N ATOM 335 CA ASP A 22 -14.920 0.836 -0.852 1.00 72.04 C ATOM 336 C ASP A 22 -15.418 1.513 -2.125 1.00 35.04 C ATOM 337 O ASP A 22 -14.693 2.283 -2.755 1.00 35.31 O ATOM 338 CB ASP A 22 -15.846 1.176 0.316 1.00 62.42 C ATOM 339 CG ASP A 22 -15.852 0.099 1.383 1.00 14.11 C ATOM 340 OD1 ASP A 22 -16.648 -0.855 1.260 1.00 44.22 O ATOM 341 OD2 ASP A 22 -15.059 0.210 2.341 1.00 52.14 O1- ATOM 0 H ASP A 22 -13.332 2.206 -0.801 1.00 14.51 H new ATOM 0 HA ASP A 22 -14.926 -0.243 -1.009 1.00 72.04 H new ATOM 0 HB2 ASP A 22 -15.534 2.121 0.760 1.00 62.42 H new ATOM 0 HB3 ASP A 22 -16.860 1.319 -0.058 1.00 62.42 H new ATOM 346 N ALA A 23 -16.659 1.219 -2.499 1.00 2.12 N ATOM 347 CA ALA A 23 -17.254 1.800 -3.697 1.00 14.43 C ATOM 348 C ALA A 23 -17.574 3.276 -3.490 1.00 10.12 C ATOM 349 O ALA A 23 -17.098 4.135 -4.231 1.00 2.51 O ATOM 350 CB ALA A 23 -18.509 1.034 -4.087 1.00 21.14 C ATOM 0 H ALA A 23 -17.272 0.582 -1.990 1.00 2.12 H new ATOM 0 HA ALA A 23 -16.529 1.723 -4.507 1.00 14.43 H new ATOM 0 HB1 ALA A 23 -18.943 1.478 -4.983 1.00 21.14 H new ATOM 0 HB2 ALA A 23 -18.253 -0.007 -4.286 1.00 21.14 H new ATOM 0 HB3 ALA A 23 -19.232 1.081 -3.272 1.00 21.14 H new ATOM 356 N ALA A 24 -18.386 3.564 -2.478 1.00 41.32 N ATOM 357 CA ALA A 24 -18.769 4.937 -2.173 1.00 52.32 C ATOM 358 C ALA A 24 -17.542 5.828 -2.016 1.00 3.04 C ATOM 359 O ALA A 24 -17.505 6.947 -2.528 1.00 1.34 O ATOM 360 CB ALA A 24 -19.619 4.979 -0.911 1.00 11.32 C ATOM 0 H ALA A 24 -18.791 2.865 -1.856 1.00 41.32 H new ATOM 0 HA ALA A 24 -19.357 5.318 -3.008 1.00 52.32 H new ATOM 0 HB1 ALA A 24 -19.898 6.010 -0.695 1.00 11.32 H new ATOM 0 HB2 ALA A 24 -20.519 4.383 -1.059 1.00 11.32 H new ATOM 0 HB3 ALA A 24 -19.049 4.574 -0.075 1.00 11.32 H new ATOM 366 N THR A 25 -16.538 5.325 -1.305 1.00 70.42 N ATOM 367 CA THR A 25 -15.310 6.075 -1.080 1.00 34.03 C ATOM 368 C THR A 25 -14.717 6.569 -2.395 1.00 61.00 C ATOM 369 O THR A 25 -14.201 7.683 -2.475 1.00 73.14 O ATOM 370 CB THR A 25 -14.258 5.225 -0.343 1.00 5.30 C ATOM 371 OG1 THR A 25 -14.467 3.836 -0.624 1.00 15.25 O ATOM 372 CG2 THR A 25 -14.327 5.459 1.159 1.00 11.43 C ATOM 0 H THR A 25 -16.552 4.400 -0.875 1.00 70.42 H new ATOM 0 HA THR A 25 -15.574 6.931 -0.459 1.00 34.03 H new ATOM 0 HB THR A 25 -13.271 5.523 -0.696 1.00 5.30 H new ATOM 0 HG1 THR A 25 -14.470 3.695 -1.594 1.00 15.25 H new ATOM 0 HG21 THR A 25 -13.575 4.848 1.657 1.00 11.43 H new ATOM 0 HG22 THR A 25 -14.139 6.511 1.372 1.00 11.43 H new ATOM 0 HG23 THR A 25 -15.317 5.186 1.525 1.00 11.43 H new ATOM 380 N ALA A 26 -14.795 5.732 -3.424 1.00 54.42 N ATOM 381 CA ALA A 26 -14.268 6.085 -4.737 1.00 12.11 C ATOM 382 C ALA A 26 -15.270 6.926 -5.522 1.00 53.12 C ATOM 383 O ALA A 26 -14.888 7.709 -6.390 1.00 31.01 O ATOM 384 CB ALA A 26 -13.908 4.828 -5.515 1.00 51.23 C ATOM 0 H ALA A 26 -15.218 4.805 -3.374 1.00 54.42 H new ATOM 0 HA ALA A 26 -13.367 6.681 -4.592 1.00 12.11 H new ATOM 0 HB1 ALA A 26 -13.516 5.105 -6.493 1.00 51.23 H new ATOM 0 HB2 ALA A 26 -13.152 4.265 -4.967 1.00 51.23 H new ATOM 0 HB3 ALA A 26 -14.798 4.212 -5.642 1.00 51.23 H new ATOM 390 N GLU A 27 -16.550 6.758 -5.210 1.00 73.04 N ATOM 391 CA GLU A 27 -17.606 7.502 -5.887 1.00 71.40 C ATOM 392 C GLU A 27 -17.593 8.969 -5.467 1.00 11.11 C ATOM 393 O GLU A 27 -17.945 9.854 -6.248 1.00 0.04 O ATOM 394 CB GLU A 27 -18.972 6.885 -5.584 1.00 72.31 C ATOM 395 CG GLU A 27 -20.141 7.724 -6.071 1.00 42.04 C ATOM 396 CD GLU A 27 -20.007 8.121 -7.529 1.00 71.33 C ATOM 397 OE1 GLU A 27 -19.372 7.364 -8.293 1.00 10.02 O ATOM 398 OE2 GLU A 27 -20.535 9.188 -7.905 1.00 20.54 O1- ATOM 0 H GLU A 27 -16.882 6.113 -4.493 1.00 73.04 H new ATOM 0 HA GLU A 27 -17.422 7.447 -6.960 1.00 71.40 H new ATOM 0 HB2 GLU A 27 -19.026 5.899 -6.046 1.00 72.31 H new ATOM 0 HB3 GLU A 27 -19.064 6.739 -4.508 1.00 72.31 H new ATOM 0 HG2 GLU A 27 -21.067 7.165 -5.934 1.00 42.04 H new ATOM 0 HG3 GLU A 27 -20.218 8.623 -5.459 1.00 42.04 H new ATOM 405 N LYS A 28 -17.186 9.219 -4.228 1.00 10.01 N ATOM 406 CA LYS A 28 -17.126 10.578 -3.701 1.00 10.25 C ATOM 407 C LYS A 28 -15.868 11.294 -4.183 1.00 55.23 C ATOM 408 O LYS A 28 -15.890 12.493 -4.454 1.00 23.34 O ATOM 409 CB LYS A 28 -17.158 10.556 -2.171 1.00 24.34 C ATOM 410 CG LYS A 28 -16.048 9.724 -1.552 1.00 52.51 C ATOM 411 CD LYS A 28 -16.078 9.797 -0.034 1.00 61.24 C ATOM 412 CE LYS A 28 -14.689 9.613 0.560 1.00 2.13 C ATOM 413 NZ LYS A 28 -14.633 10.046 1.983 1.00 74.13 N1+ ATOM 0 H LYS A 28 -16.892 8.498 -3.569 1.00 10.01 H new ATOM 0 HA LYS A 28 -17.996 11.122 -4.069 1.00 10.25 H new ATOM 0 HB2 LYS A 28 -17.085 11.578 -1.800 1.00 24.34 H new ATOM 0 HB3 LYS A 28 -18.121 10.165 -1.842 1.00 24.34 H new ATOM 0 HG2 LYS A 28 -16.149 8.686 -1.870 1.00 52.51 H new ATOM 0 HG3 LYS A 28 -15.082 10.076 -1.915 1.00 52.51 H new ATOM 0 HD2 LYS A 28 -16.483 10.760 0.277 1.00 61.24 H new ATOM 0 HD3 LYS A 28 -16.746 9.029 0.355 1.00 61.24 H new ATOM 0 HE2 LYS A 28 -14.399 8.565 0.488 1.00 2.13 H new ATOM 0 HE3 LYS A 28 -13.966 10.185 -0.022 1.00 2.13 H new ATOM 0 HZ1 LYS A 28 -13.671 9.905 2.351 1.00 74.13 H new ATOM 0 HZ2 LYS A 28 -14.885 11.053 2.050 1.00 74.13 H new ATOM 0 HZ3 LYS A 28 -15.304 9.483 2.544 1.00 74.13 H new ATOM 427 N VAL A 29 -14.773 10.548 -4.289 1.00 41.13 N ATOM 428 CA VAL A 29 -13.505 11.111 -4.741 1.00 14.40 C ATOM 429 C VAL A 29 -13.533 11.394 -6.239 1.00 73.51 C ATOM 430 O VAL A 29 -13.209 12.498 -6.679 1.00 24.14 O ATOM 431 CB VAL A 29 -12.329 10.166 -4.432 1.00 33.20 C ATOM 432 CG1 VAL A 29 -11.020 10.766 -4.920 1.00 72.20 C ATOM 433 CG2 VAL A 29 -12.265 9.868 -2.941 1.00 73.11 C ATOM 0 H VAL A 29 -14.738 9.553 -4.068 1.00 41.13 H new ATOM 0 HA VAL A 29 -13.363 12.046 -4.199 1.00 14.40 H new ATOM 0 HB VAL A 29 -12.490 9.227 -4.961 1.00 33.20 H new ATOM 0 HG11 VAL A 29 -10.200 10.084 -4.693 1.00 72.20 H new ATOM 0 HG12 VAL A 29 -11.072 10.925 -5.997 1.00 72.20 H new ATOM 0 HG13 VAL A 29 -10.848 11.719 -4.420 1.00 72.20 H new ATOM 0 HG21 VAL A 29 -11.429 9.199 -2.739 1.00 73.11 H new ATOM 0 HG22 VAL A 29 -12.127 10.798 -2.390 1.00 73.11 H new ATOM 0 HG23 VAL A 29 -13.194 9.393 -2.625 1.00 73.11 H new ATOM 443 N PHE A 30 -13.925 10.392 -7.018 1.00 31.13 N ATOM 444 CA PHE A 30 -13.995 10.533 -8.468 1.00 54.20 C ATOM 445 C PHE A 30 -15.032 11.581 -8.863 1.00 53.23 C ATOM 446 O PHE A 30 -15.037 12.072 -9.992 1.00 31.03 O ATOM 447 CB PHE A 30 -14.338 9.190 -9.117 1.00 40.11 C ATOM 448 CG PHE A 30 -13.143 8.308 -9.336 1.00 32.43 C ATOM 449 CD1 PHE A 30 -13.126 7.010 -8.853 1.00 21.02 C ATOM 450 CD2 PHE A 30 -12.037 8.776 -10.025 1.00 32.20 C ATOM 451 CE1 PHE A 30 -12.028 6.194 -9.053 1.00 24.24 C ATOM 452 CE2 PHE A 30 -10.936 7.966 -10.229 1.00 1.05 C ATOM 453 CZ PHE A 30 -10.930 6.674 -9.741 1.00 12.32 C ATOM 0 H PHE A 30 -14.199 9.473 -6.670 1.00 31.13 H new ATOM 0 HA PHE A 30 -13.018 10.861 -8.823 1.00 54.20 H new ATOM 0 HB2 PHE A 30 -15.057 8.665 -8.488 1.00 40.11 H new ATOM 0 HB3 PHE A 30 -14.825 9.372 -10.075 1.00 40.11 H new ATOM 0 HD1 PHE A 30 -13.981 6.631 -8.313 1.00 21.02 H new ATOM 0 HD2 PHE A 30 -12.035 9.786 -10.408 1.00 32.20 H new ATOM 0 HE1 PHE A 30 -12.028 5.183 -8.672 1.00 24.24 H new ATOM 0 HE2 PHE A 30 -10.081 8.343 -10.770 1.00 1.05 H new ATOM 0 HZ PHE A 30 -10.069 6.040 -9.897 1.00 12.32 H new ATOM 463 N LYS A 31 -15.910 11.918 -7.924 1.00 3.11 N ATOM 464 CA LYS A 31 -16.952 12.908 -8.171 1.00 43.23 C ATOM 465 C LYS A 31 -16.344 14.263 -8.518 1.00 44.53 C ATOM 466 O LYS A 31 -16.827 14.960 -9.409 1.00 34.13 O ATOM 467 CB LYS A 31 -17.858 13.042 -6.945 1.00 74.45 C ATOM 468 CG LYS A 31 -18.987 14.040 -7.130 1.00 54.22 C ATOM 469 CD LYS A 31 -18.571 15.439 -6.704 1.00 4.42 C ATOM 470 CE LYS A 31 -19.778 16.309 -6.393 1.00 24.34 C ATOM 471 NZ LYS A 31 -19.379 17.648 -5.879 1.00 73.33 N1+ ATOM 0 H LYS A 31 -15.921 11.520 -6.985 1.00 3.11 H new ATOM 0 HA LYS A 31 -17.547 12.569 -9.019 1.00 43.23 H new ATOM 0 HB2 LYS A 31 -18.282 12.066 -6.709 1.00 74.45 H new ATOM 0 HB3 LYS A 31 -17.255 13.343 -6.089 1.00 74.45 H new ATOM 0 HG2 LYS A 31 -19.294 14.053 -8.176 1.00 54.22 H new ATOM 0 HG3 LYS A 31 -19.852 13.724 -6.548 1.00 54.22 H new ATOM 0 HD2 LYS A 31 -17.930 15.377 -5.825 1.00 4.42 H new ATOM 0 HD3 LYS A 31 -17.982 15.902 -7.496 1.00 4.42 H new ATOM 0 HE2 LYS A 31 -20.380 16.430 -7.294 1.00 24.34 H new ATOM 0 HE3 LYS A 31 -20.406 15.809 -5.655 1.00 24.34 H new ATOM 0 HZ1 LYS A 31 -20.230 18.211 -5.679 1.00 73.33 H new ATOM 0 HZ2 LYS A 31 -18.826 17.534 -5.006 1.00 73.33 H new ATOM 0 HZ3 LYS A 31 -18.801 18.136 -6.593 1.00 73.33 H new ATOM 485 N GLN A 32 -15.281 14.629 -7.808 1.00 54.40 N ATOM 486 CA GLN A 32 -14.608 15.901 -8.042 1.00 54.13 C ATOM 487 C GLN A 32 -13.539 15.761 -9.121 1.00 51.02 C ATOM 488 O GLN A 32 -13.137 16.745 -9.743 1.00 60.30 O ATOM 489 CB GLN A 32 -13.976 16.414 -6.747 1.00 62.04 C ATOM 490 CG GLN A 32 -13.875 17.929 -6.678 1.00 65.45 C ATOM 491 CD GLN A 32 -15.225 18.596 -6.492 1.00 3.31 C ATOM 492 OE1 GLN A 32 -15.632 19.433 -7.299 1.00 21.30 O ATOM 493 NE2 GLN A 32 -15.926 18.227 -5.427 1.00 53.31 N ATOM 0 H GLN A 32 -14.868 14.063 -7.067 1.00 54.40 H new ATOM 0 HA GLN A 32 -15.353 16.619 -8.384 1.00 54.13 H new ATOM 0 HB2 GLN A 32 -14.563 16.058 -5.900 1.00 62.04 H new ATOM 0 HB3 GLN A 32 -12.978 15.987 -6.645 1.00 62.04 H new ATOM 0 HG2 GLN A 32 -13.219 18.209 -5.853 1.00 65.45 H new ATOM 0 HG3 GLN A 32 -13.413 18.301 -7.593 1.00 65.45 H new ATOM 0 HE21 GLN A 32 -15.549 17.530 -4.785 1.00 53.31 H new ATOM 0 HE22 GLN A 32 -16.841 18.641 -5.251 1.00 53.31 H new ATOM 502 N TYR A 33 -13.084 14.533 -9.339 1.00 2.51 N ATOM 503 CA TYR A 33 -12.059 14.263 -10.342 1.00 11.02 C ATOM 504 C TYR A 33 -12.440 14.875 -11.687 1.00 42.13 C ATOM 505 O TYR A 33 -11.715 15.707 -12.232 1.00 63.24 O ATOM 506 CB TYR A 33 -11.850 12.757 -10.496 1.00 15.35 C ATOM 507 CG TYR A 33 -10.737 12.208 -9.631 1.00 61.10 C ATOM 508 CD1 TYR A 33 -10.608 12.597 -8.303 1.00 41.15 C ATOM 509 CD2 TYR A 33 -9.816 11.302 -10.141 1.00 53.51 C ATOM 510 CE1 TYR A 33 -9.593 12.101 -7.509 1.00 23.03 C ATOM 511 CE2 TYR A 33 -8.799 10.798 -9.353 1.00 50.10 C ATOM 512 CZ TYR A 33 -8.691 11.201 -8.038 1.00 54.23 C ATOM 513 OH TYR A 33 -7.679 10.702 -7.251 1.00 42.34 O ATOM 0 H TYR A 33 -13.408 13.708 -8.835 1.00 2.51 H new ATOM 0 HA TYR A 33 -11.128 14.719 -10.005 1.00 11.02 H new ATOM 0 HB2 TYR A 33 -12.779 12.243 -10.248 1.00 15.35 H new ATOM 0 HB3 TYR A 33 -11.631 12.534 -11.540 1.00 15.35 H new ATOM 0 HD1 TYR A 33 -11.314 13.299 -7.885 1.00 41.15 H new ATOM 0 HD2 TYR A 33 -9.896 10.986 -11.171 1.00 53.51 H new ATOM 0 HE1 TYR A 33 -9.506 12.416 -6.480 1.00 23.03 H new ATOM 0 HE2 TYR A 33 -8.092 10.092 -9.764 1.00 50.10 H new ATOM 0 HH TYR A 33 -7.133 10.080 -7.776 1.00 42.34 H new ATOM 523 N PHE A 34 -13.585 14.457 -12.217 1.00 42.53 N ATOM 524 CA PHE A 34 -14.064 14.962 -13.499 1.00 12.11 C ATOM 525 C PHE A 34 -14.601 16.384 -13.356 1.00 72.21 C ATOM 526 O PHE A 34 -14.656 17.137 -14.326 1.00 45.01 O ATOM 527 CB PHE A 34 -15.155 14.046 -14.056 1.00 1.31 C ATOM 528 CG PHE A 34 -16.484 14.215 -13.379 1.00 2.03 C ATOM 529 CD1 PHE A 34 -17.395 15.153 -13.836 1.00 62.13 C ATOM 530 CD2 PHE A 34 -16.823 13.436 -12.284 1.00 32.51 C ATOM 531 CE1 PHE A 34 -18.620 15.312 -13.216 1.00 32.44 C ATOM 532 CE2 PHE A 34 -18.047 13.590 -11.660 1.00 32.40 C ATOM 533 CZ PHE A 34 -18.946 14.530 -12.125 1.00 11.44 C ATOM 0 H PHE A 34 -14.198 13.770 -11.779 1.00 42.53 H new ATOM 0 HA PHE A 34 -13.224 14.978 -14.193 1.00 12.11 H new ATOM 0 HB2 PHE A 34 -15.272 14.241 -15.122 1.00 1.31 H new ATOM 0 HB3 PHE A 34 -14.834 13.009 -13.955 1.00 1.31 H new ATOM 0 HD1 PHE A 34 -17.145 15.768 -14.688 1.00 62.13 H new ATOM 0 HD2 PHE A 34 -16.124 12.701 -11.914 1.00 32.51 H new ATOM 0 HE1 PHE A 34 -19.321 16.046 -13.584 1.00 32.44 H new ATOM 0 HE2 PHE A 34 -18.300 12.975 -10.809 1.00 32.40 H new ATOM 0 HZ PHE A 34 -19.901 14.653 -11.637 1.00 11.44 H new ATOM 543 N ASN A 35 -14.997 16.741 -12.138 1.00 73.45 N ATOM 544 CA ASN A 35 -15.531 18.071 -11.868 1.00 33.25 C ATOM 545 C ASN A 35 -14.587 19.151 -12.385 1.00 1.54 C ATOM 546 O ASN A 35 -15.022 20.238 -12.770 1.00 24.15 O ATOM 547 CB ASN A 35 -15.762 18.254 -10.367 1.00 33.43 C ATOM 548 CG ASN A 35 -16.558 19.507 -10.054 1.00 42.23 C ATOM 549 OD1 ASN A 35 -17.766 19.449 -9.830 1.00 2.52 O ATOM 550 ND2 ASN A 35 -15.879 20.649 -10.037 1.00 32.14 N ATOM 0 H ASN A 35 -14.958 16.128 -11.323 1.00 73.45 H new ATOM 0 HA ASN A 35 -16.483 18.167 -12.390 1.00 33.25 H new ATOM 0 HB2 ASN A 35 -16.289 17.384 -9.974 1.00 33.43 H new ATOM 0 HB3 ASN A 35 -14.800 18.301 -9.857 1.00 33.43 H new ATOM 0 HD21 ASN A 35 -16.360 21.525 -9.832 1.00 32.14 H new ATOM 0 HD22 ASN A 35 -14.877 20.650 -10.229 1.00 32.14 H new ATOM 557 N ASP A 36 -13.295 18.846 -12.392 1.00 44.34 N ATOM 558 CA ASP A 36 -12.289 19.791 -12.864 1.00 21.30 C ATOM 559 C ASP A 36 -12.577 20.222 -14.298 1.00 70.33 C ATOM 560 O ASP A 36 -12.494 21.403 -14.631 1.00 55.04 O ATOM 561 CB ASP A 36 -10.894 19.169 -12.776 1.00 43.24 C ATOM 562 CG ASP A 36 -9.853 19.974 -13.529 1.00 4.41 C ATOM 563 OD1 ASP A 36 -9.173 20.807 -12.893 1.00 2.20 O ATOM 564 OD2 ASP A 36 -9.717 19.771 -14.754 1.00 61.40 O1- ATOM 0 H ASP A 36 -12.919 17.952 -12.076 1.00 44.34 H new ATOM 0 HA ASP A 36 -12.327 20.673 -12.225 1.00 21.30 H new ATOM 0 HB2 ASP A 36 -10.600 19.089 -11.729 1.00 43.24 H new ATOM 0 HB3 ASP A 36 -10.925 18.156 -13.176 1.00 43.24 H new ATOM 569 N ASN A 37 -12.917 19.255 -15.145 1.00 62.30 N ATOM 570 CA ASN A 37 -13.217 19.534 -16.544 1.00 65.45 C ATOM 571 C ASN A 37 -14.561 20.243 -16.682 1.00 70.24 C ATOM 572 O ASN A 37 -14.849 20.858 -17.708 1.00 53.41 O ATOM 573 CB ASN A 37 -13.228 18.236 -17.354 1.00 52.22 C ATOM 574 CG ASN A 37 -11.963 17.423 -17.159 1.00 53.40 C ATOM 575 OD1 ASN A 37 -10.870 17.975 -17.029 1.00 51.53 O ATOM 576 ND2 ASN A 37 -12.107 16.103 -17.137 1.00 45.32 N ATOM 0 H ASN A 37 -12.991 18.271 -14.886 1.00 62.30 H new ATOM 0 HA ASN A 37 -12.438 20.190 -16.932 1.00 65.45 H new ATOM 0 HB2 ASN A 37 -14.091 17.636 -17.063 1.00 52.22 H new ATOM 0 HB3 ASN A 37 -13.346 18.472 -18.412 1.00 52.22 H new ATOM 0 HD21 ASN A 37 -11.292 15.503 -17.008 1.00 45.32 H new ATOM 0 HD22 ASN A 37 -13.032 15.689 -17.249 1.00 45.32 H new ATOM 583 N GLY A 38 -15.380 20.154 -15.638 1.00 54.05 N ATOM 584 CA GLY A 38 -16.684 20.792 -15.662 1.00 5.14 C ATOM 585 C GLY A 38 -17.555 20.289 -16.795 1.00 54.24 C ATOM 586 O GLY A 38 -18.260 21.067 -17.438 1.00 71.03 O ATOM 0 H GLY A 38 -15.164 19.652 -14.777 1.00 54.05 H new ATOM 0 HA2 GLY A 38 -17.190 20.614 -14.713 1.00 5.14 H new ATOM 0 HA3 GLY A 38 -16.556 21.870 -15.758 1.00 5.14 H new ATOM 590 N ILE A 39 -17.506 18.984 -17.042 1.00 60.34 N ATOM 591 CA ILE A 39 -18.296 18.378 -18.106 1.00 44.40 C ATOM 592 C ILE A 39 -19.790 18.495 -17.817 1.00 2.10 C ATOM 593 O ILE A 39 -20.230 18.299 -16.684 1.00 10.14 O ATOM 594 CB ILE A 39 -17.937 16.893 -18.300 1.00 24.24 C ATOM 595 CG1 ILE A 39 -16.447 16.743 -18.610 1.00 3.03 C ATOM 596 CG2 ILE A 39 -18.779 16.285 -19.412 1.00 53.24 C ATOM 597 CD1 ILE A 39 -16.004 17.509 -19.837 1.00 35.53 C ATOM 0 H ILE A 39 -16.927 18.326 -16.519 1.00 60.34 H new ATOM 0 HA ILE A 39 -18.061 18.922 -19.021 1.00 44.40 H new ATOM 0 HB ILE A 39 -18.152 16.358 -17.375 1.00 24.24 H new ATOM 0 HG12 ILE A 39 -15.869 17.084 -17.751 1.00 3.03 H new ATOM 0 HG13 ILE A 39 -16.218 15.686 -18.749 1.00 3.03 H new ATOM 0 HG21 ILE A 39 -18.513 15.235 -19.537 1.00 53.24 H new ATOM 0 HG22 ILE A 39 -19.835 16.364 -19.153 1.00 53.24 H new ATOM 0 HG23 ILE A 39 -18.593 16.820 -20.343 1.00 53.24 H new ATOM 0 HD11 ILE A 39 -14.936 17.356 -19.996 1.00 35.53 H new ATOM 0 HD12 ILE A 39 -16.555 17.152 -20.707 1.00 35.53 H new ATOM 0 HD13 ILE A 39 -16.201 18.571 -19.693 1.00 35.53 H new ATOM 609 N ASP A 40 -20.563 18.813 -18.849 1.00 20.35 N ATOM 610 CA ASP A 40 -22.008 18.953 -18.707 1.00 53.35 C ATOM 611 C ASP A 40 -22.737 17.821 -19.424 1.00 4.11 C ATOM 612 O ASP A 40 -22.526 17.588 -20.613 1.00 0.33 O ATOM 613 CB ASP A 40 -22.468 20.302 -19.260 1.00 31.23 C ATOM 614 CG ASP A 40 -23.922 20.593 -18.942 1.00 31.21 C ATOM 615 OD1 ASP A 40 -24.625 21.131 -19.824 1.00 21.22 O ATOM 616 OD2 ASP A 40 -24.356 20.281 -17.814 1.00 71.32 O1- ATOM 0 H ASP A 40 -20.214 18.979 -19.793 1.00 20.35 H new ATOM 0 HA ASP A 40 -22.250 18.902 -17.645 1.00 53.35 H new ATOM 0 HB2 ASP A 40 -21.843 21.093 -18.846 1.00 31.23 H new ATOM 0 HB3 ASP A 40 -22.326 20.316 -20.341 1.00 31.23 H new ATOM 621 N GLY A 41 -23.595 17.118 -18.690 1.00 55.40 N ATOM 622 CA GLY A 41 -24.341 16.017 -19.272 1.00 14.51 C ATOM 623 C GLY A 41 -24.891 15.071 -18.224 1.00 22.14 C ATOM 624 O GLY A 41 -25.277 15.498 -17.135 1.00 52.24 O ATOM 0 H GLY A 41 -23.787 17.291 -17.703 1.00 55.40 H new ATOM 0 HA2 GLY A 41 -25.164 16.414 -19.866 1.00 14.51 H new ATOM 0 HA3 GLY A 41 -23.694 15.464 -19.953 1.00 14.51 H new ATOM 628 N GLU A 42 -24.930 13.784 -18.553 1.00 22.23 N ATOM 629 CA GLU A 42 -25.441 12.776 -17.631 1.00 24.32 C ATOM 630 C GLU A 42 -24.315 12.200 -16.776 1.00 40.41 C ATOM 631 O GLU A 42 -23.510 11.398 -17.249 1.00 44.00 O ATOM 632 CB GLU A 42 -26.135 11.652 -18.403 1.00 74.13 C ATOM 633 CG GLU A 42 -27.085 10.826 -17.552 1.00 15.41 C ATOM 634 CD GLU A 42 -27.567 9.576 -18.262 1.00 64.42 C ATOM 635 OE1 GLU A 42 -27.317 8.467 -17.743 1.00 3.52 O ATOM 636 OE2 GLU A 42 -28.191 9.705 -19.335 1.00 15.41 O1- ATOM 0 H GLU A 42 -24.614 13.415 -19.450 1.00 22.23 H new ATOM 0 HA GLU A 42 -26.165 13.256 -16.973 1.00 24.32 H new ATOM 0 HB2 GLU A 42 -26.689 12.083 -19.237 1.00 74.13 H new ATOM 0 HB3 GLU A 42 -25.378 10.994 -18.830 1.00 74.13 H new ATOM 0 HG2 GLU A 42 -26.585 10.543 -16.626 1.00 15.41 H new ATOM 0 HG3 GLU A 42 -27.944 11.437 -17.276 1.00 15.41 H new ATOM 643 N TRP A 43 -24.266 12.616 -15.516 1.00 74.03 N ATOM 644 CA TRP A 43 -23.238 12.144 -14.595 1.00 72.23 C ATOM 645 C TRP A 43 -23.832 11.195 -13.558 1.00 53.32 C ATOM 646 O TRP A 43 -24.692 11.583 -12.767 1.00 73.03 O ATOM 647 CB TRP A 43 -22.567 13.326 -13.896 1.00 52.43 C ATOM 648 CG TRP A 43 -23.542 14.309 -13.320 1.00 72.22 C ATOM 649 CD1 TRP A 43 -24.140 15.348 -13.974 1.00 3.11 C ATOM 650 CD2 TRP A 43 -24.031 14.343 -11.975 1.00 61.32 C ATOM 651 NE1 TRP A 43 -24.970 16.027 -13.116 1.00 72.22 N ATOM 652 CE2 TRP A 43 -24.922 15.431 -11.884 1.00 75.21 C ATOM 653 CE3 TRP A 43 -23.804 13.561 -10.840 1.00 15.44 C ATOM 654 CZ2 TRP A 43 -25.583 15.753 -10.702 1.00 14.53 C ATOM 655 CZ3 TRP A 43 -24.461 13.883 -9.668 1.00 63.13 C ATOM 656 CH2 TRP A 43 -25.343 14.970 -9.606 1.00 31.13 C ATOM 0 H TRP A 43 -24.926 13.279 -15.108 1.00 74.03 H new ATOM 0 HA TRP A 43 -22.490 11.601 -15.173 1.00 72.23 H new ATOM 0 HB2 TRP A 43 -21.927 12.951 -13.098 1.00 52.43 H new ATOM 0 HB3 TRP A 43 -21.921 13.840 -14.608 1.00 52.43 H new ATOM 0 HD1 TRP A 43 -23.983 15.599 -15.013 1.00 3.11 H new ATOM 0 HE1 TRP A 43 -25.532 16.844 -13.357 1.00 72.22 H new ATOM 0 HE3 TRP A 43 -23.127 12.720 -10.878 1.00 15.44 H new ATOM 0 HZ2 TRP A 43 -26.262 16.592 -10.652 1.00 14.53 H new ATOM 0 HZ3 TRP A 43 -24.292 13.286 -8.784 1.00 63.13 H new ATOM 0 HH2 TRP A 43 -25.843 15.194 -8.675 1.00 31.13 H new ATOM 667 N THR A 44 -23.367 9.950 -13.567 1.00 63.42 N ATOM 668 CA THR A 44 -23.852 8.947 -12.629 1.00 74.13 C ATOM 669 C THR A 44 -22.880 7.777 -12.521 1.00 30.20 C ATOM 670 O THR A 44 -21.982 7.626 -13.350 1.00 74.04 O ATOM 671 CB THR A 44 -25.236 8.411 -13.044 1.00 73.40 C ATOM 672 OG1 THR A 44 -25.392 8.508 -14.464 1.00 32.24 O ATOM 673 CG2 THR A 44 -26.346 9.186 -12.352 1.00 35.45 C ATOM 0 H THR A 44 -22.655 9.613 -14.214 1.00 63.42 H new ATOM 0 HA THR A 44 -23.935 9.438 -11.659 1.00 74.13 H new ATOM 0 HB THR A 44 -25.303 7.366 -12.742 1.00 73.40 H new ATOM 0 HG1 THR A 44 -26.273 8.164 -14.721 1.00 32.24 H new ATOM 0 HG21 THR A 44 -27.313 8.790 -12.661 1.00 35.45 H new ATOM 0 HG22 THR A 44 -26.241 9.086 -11.272 1.00 35.45 H new ATOM 0 HG23 THR A 44 -26.281 10.239 -12.627 1.00 35.45 H new ATOM 681 N TYR A 45 -23.063 6.954 -11.495 1.00 54.15 N ATOM 682 CA TYR A 45 -22.201 5.798 -11.279 1.00 42.10 C ATOM 683 C TYR A 45 -22.900 4.509 -11.697 1.00 71.14 C ATOM 684 O TYR A 45 -24.018 4.228 -11.264 1.00 24.54 O ATOM 685 CB TYR A 45 -21.785 5.714 -9.809 1.00 34.31 C ATOM 686 CG TYR A 45 -22.946 5.819 -8.845 1.00 43.04 C ATOM 687 CD1 TYR A 45 -23.632 4.685 -8.426 1.00 14.35 C ATOM 688 CD2 TYR A 45 -23.359 7.051 -8.356 1.00 20.21 C ATOM 689 CE1 TYR A 45 -24.694 4.776 -7.547 1.00 10.11 C ATOM 690 CE2 TYR A 45 -24.419 7.153 -7.474 1.00 25.54 C ATOM 691 CZ TYR A 45 -25.083 6.012 -7.073 1.00 41.33 C ATOM 692 OH TYR A 45 -26.139 6.108 -6.197 1.00 2.25 O ATOM 0 H TYR A 45 -23.801 7.066 -10.799 1.00 54.15 H new ATOM 0 HA TYR A 45 -21.311 5.921 -11.896 1.00 42.10 H new ATOM 0 HB2 TYR A 45 -21.267 4.770 -9.640 1.00 34.31 H new ATOM 0 HB3 TYR A 45 -21.073 6.511 -9.595 1.00 34.31 H new ATOM 0 HD1 TYR A 45 -23.330 3.716 -8.794 1.00 14.35 H new ATOM 0 HD2 TYR A 45 -22.843 7.946 -8.670 1.00 20.21 H new ATOM 0 HE1 TYR A 45 -25.217 3.885 -7.233 1.00 10.11 H new ATOM 0 HE2 TYR A 45 -24.725 8.119 -7.101 1.00 25.54 H new ATOM 0 HH TYR A 45 -26.283 7.048 -5.960 1.00 2.25 H new ATOM 702 N ASP A 46 -22.234 3.728 -12.539 1.00 32.11 N ATOM 703 CA ASP A 46 -22.789 2.467 -13.016 1.00 22.14 C ATOM 704 C ASP A 46 -22.653 1.378 -11.956 1.00 62.51 C ATOM 705 O ASP A 46 -21.567 0.835 -11.746 1.00 34.35 O ATOM 706 CB ASP A 46 -22.090 2.032 -14.305 1.00 13.44 C ATOM 707 CG ASP A 46 -22.185 3.079 -15.397 1.00 75.02 C ATOM 708 OD1 ASP A 46 -22.952 4.049 -15.223 1.00 21.21 O ATOM 709 OD2 ASP A 46 -21.494 2.927 -16.426 1.00 71.21 O1- ATOM 0 H ASP A 46 -21.308 3.946 -12.906 1.00 32.11 H new ATOM 0 HA ASP A 46 -23.849 2.619 -13.221 1.00 22.14 H new ATOM 0 HB2 ASP A 46 -21.041 1.826 -14.094 1.00 13.44 H new ATOM 0 HB3 ASP A 46 -22.533 1.101 -14.659 1.00 13.44 H new ATOM 714 N ASP A 47 -23.759 1.066 -11.291 1.00 64.12 N ATOM 715 CA ASP A 47 -23.763 0.041 -10.253 1.00 34.13 C ATOM 716 C ASP A 47 -23.417 -1.325 -10.836 1.00 51.31 C ATOM 717 O ASP A 47 -22.980 -2.225 -10.118 1.00 32.42 O ATOM 718 CB ASP A 47 -25.130 -0.014 -9.568 1.00 13.34 C ATOM 719 CG ASP A 47 -25.080 -0.735 -8.234 1.00 25.23 C ATOM 720 OD1 ASP A 47 -24.031 -0.665 -7.560 1.00 22.50 O ATOM 721 OD2 ASP A 47 -26.090 -1.371 -7.866 1.00 33.41 O1- ATOM 0 H ASP A 47 -24.664 1.508 -11.452 1.00 64.12 H new ATOM 0 HA ASP A 47 -23.005 0.303 -9.515 1.00 34.13 H new ATOM 0 HB2 ASP A 47 -25.498 1.001 -9.416 1.00 13.34 H new ATOM 0 HB3 ASP A 47 -25.842 -0.517 -10.223 1.00 13.34 H new ATOM 726 N ALA A 48 -23.614 -1.473 -12.141 1.00 3.34 N ATOM 727 CA ALA A 48 -23.322 -2.729 -12.820 1.00 34.15 C ATOM 728 C ALA A 48 -21.908 -3.208 -12.505 1.00 2.20 C ATOM 729 O ALA A 48 -21.716 -4.137 -11.720 1.00 13.04 O ATOM 730 CB ALA A 48 -23.505 -2.573 -14.323 1.00 54.35 C ATOM 0 H ALA A 48 -23.975 -0.738 -12.750 1.00 3.34 H new ATOM 0 HA ALA A 48 -24.022 -3.481 -12.456 1.00 34.15 H new ATOM 0 HB1 ALA A 48 -23.283 -3.519 -14.817 1.00 54.35 H new ATOM 0 HB2 ALA A 48 -24.534 -2.285 -14.536 1.00 54.35 H new ATOM 0 HB3 ALA A 48 -22.828 -1.803 -14.694 1.00 54.35 H new ATOM 736 N THR A 49 -20.920 -2.567 -13.121 1.00 23.03 N ATOM 737 CA THR A 49 -19.524 -2.927 -12.908 1.00 44.42 C ATOM 738 C THR A 49 -18.772 -1.814 -12.190 1.00 24.42 C ATOM 739 O THR A 49 -17.548 -1.721 -12.276 1.00 72.25 O ATOM 740 CB THR A 49 -18.814 -3.235 -14.240 1.00 65.43 C ATOM 741 OG1 THR A 49 -18.613 -2.025 -14.979 1.00 3.21 O ATOM 742 CG2 THR A 49 -19.626 -4.215 -15.073 1.00 35.54 C ATOM 0 H THR A 49 -21.061 -1.795 -13.772 1.00 23.03 H new ATOM 0 HA THR A 49 -19.520 -3.823 -12.287 1.00 44.42 H new ATOM 0 HB THR A 49 -17.848 -3.688 -14.015 1.00 65.43 H new ATOM 0 HG1 THR A 49 -18.160 -2.229 -15.824 1.00 3.21 H new ATOM 0 HG21 THR A 49 -19.104 -4.417 -16.009 1.00 35.54 H new ATOM 0 HG22 THR A 49 -19.752 -5.146 -14.520 1.00 35.54 H new ATOM 0 HG23 THR A 49 -20.604 -3.786 -15.289 1.00 35.54 H new ATOM 750 N LYS A 50 -19.512 -0.970 -11.478 1.00 22.21 N ATOM 751 CA LYS A 50 -18.915 0.138 -10.742 1.00 54.01 C ATOM 752 C LYS A 50 -18.005 0.965 -11.645 1.00 13.24 C ATOM 753 O LYS A 50 -16.875 1.287 -11.277 1.00 60.42 O ATOM 754 CB LYS A 50 -18.122 -0.388 -9.543 1.00 74.11 C ATOM 755 CG LYS A 50 -18.994 -0.955 -8.437 1.00 70.41 C ATOM 756 CD LYS A 50 -19.285 -2.430 -8.657 1.00 60.23 C ATOM 757 CE LYS A 50 -20.159 -2.997 -7.549 1.00 12.31 C ATOM 758 NZ LYS A 50 -19.467 -2.975 -6.231 1.00 22.44 N1+ ATOM 0 H LYS A 50 -20.527 -1.033 -11.395 1.00 22.21 H new ATOM 0 HA LYS A 50 -19.720 0.779 -10.384 1.00 54.01 H new ATOM 0 HB2 LYS A 50 -17.434 -1.162 -9.884 1.00 74.11 H new ATOM 0 HB3 LYS A 50 -17.515 0.421 -9.137 1.00 74.11 H new ATOM 0 HG2 LYS A 50 -18.498 -0.821 -7.476 1.00 70.41 H new ATOM 0 HG3 LYS A 50 -19.932 -0.401 -8.392 1.00 70.41 H new ATOM 0 HD2 LYS A 50 -19.781 -2.565 -9.618 1.00 60.23 H new ATOM 0 HD3 LYS A 50 -18.347 -2.984 -8.702 1.00 60.23 H new ATOM 0 HE2 LYS A 50 -21.082 -2.421 -7.484 1.00 12.31 H new ATOM 0 HE3 LYS A 50 -20.439 -4.021 -7.795 1.00 12.31 H new ATOM 0 HZ1 LYS A 50 -20.012 -3.533 -5.543 1.00 22.44 H new ATOM 0 HZ2 LYS A 50 -18.516 -3.383 -6.332 1.00 22.44 H new ATOM 0 HZ3 LYS A 50 -19.389 -1.993 -5.896 1.00 22.44 H new ATOM 772 N THR A 51 -18.506 1.306 -12.828 1.00 5.13 N ATOM 773 CA THR A 51 -17.738 2.096 -13.783 1.00 62.03 C ATOM 774 C THR A 51 -18.432 3.419 -14.086 1.00 61.41 C ATOM 775 O THR A 51 -19.501 3.445 -14.696 1.00 75.14 O ATOM 776 CB THR A 51 -17.523 1.328 -15.101 1.00 12.24 C ATOM 777 OG1 THR A 51 -16.889 0.071 -14.838 1.00 41.30 O ATOM 778 CG2 THR A 51 -16.670 2.139 -16.067 1.00 45.45 C ATOM 0 H THR A 51 -19.440 1.048 -13.148 1.00 5.13 H new ATOM 0 HA THR A 51 -16.769 2.294 -13.324 1.00 62.03 H new ATOM 0 HB THR A 51 -18.497 1.155 -15.558 1.00 12.24 H new ATOM 0 HG1 THR A 51 -17.565 -0.639 -14.820 1.00 41.30 H new ATOM 0 HG21 THR A 51 -16.532 1.577 -16.990 1.00 45.45 H new ATOM 0 HG22 THR A 51 -17.168 3.083 -16.288 1.00 45.45 H new ATOM 0 HG23 THR A 51 -15.699 2.339 -15.615 1.00 45.45 H new ATOM 786 N PHE A 52 -17.816 4.516 -13.656 1.00 75.33 N ATOM 787 CA PHE A 52 -18.375 5.844 -13.882 1.00 62.31 C ATOM 788 C PHE A 52 -18.190 6.272 -15.335 1.00 33.05 C ATOM 789 O PHE A 52 -17.125 6.076 -15.921 1.00 14.21 O ATOM 790 CB PHE A 52 -17.717 6.862 -12.949 1.00 44.53 C ATOM 791 CG PHE A 52 -18.534 8.105 -12.746 1.00 0.11 C ATOM 792 CD1 PHE A 52 -18.276 9.249 -13.486 1.00 32.13 C ATOM 793 CD2 PHE A 52 -19.562 8.132 -11.818 1.00 52.53 C ATOM 794 CE1 PHE A 52 -19.027 10.394 -13.303 1.00 70.23 C ATOM 795 CE2 PHE A 52 -20.316 9.274 -11.630 1.00 42.45 C ATOM 796 CZ PHE A 52 -20.047 10.408 -12.373 1.00 22.23 C ATOM 0 H PHE A 52 -16.931 4.511 -13.150 1.00 75.33 H new ATOM 0 HA PHE A 52 -19.443 5.803 -13.668 1.00 62.31 H new ATOM 0 HB2 PHE A 52 -17.537 6.393 -11.982 1.00 44.53 H new ATOM 0 HB3 PHE A 52 -16.744 7.139 -13.355 1.00 44.53 H new ATOM 0 HD1 PHE A 52 -17.478 9.245 -14.214 1.00 32.13 H new ATOM 0 HD2 PHE A 52 -19.777 7.249 -11.234 1.00 52.53 H new ATOM 0 HE1 PHE A 52 -18.816 11.278 -13.887 1.00 70.23 H new ATOM 0 HE2 PHE A 52 -21.115 9.281 -10.903 1.00 42.45 H new ATOM 0 HZ PHE A 52 -20.633 11.303 -12.226 1.00 22.23 H new ATOM 806 N THR A 53 -19.234 6.858 -15.910 1.00 44.51 N ATOM 807 CA THR A 53 -19.188 7.314 -17.294 1.00 4.44 C ATOM 808 C THR A 53 -20.184 8.444 -17.534 1.00 31.34 C ATOM 809 O THR A 53 -21.368 8.316 -17.225 1.00 4.23 O ATOM 810 CB THR A 53 -19.489 6.165 -18.274 1.00 54.11 C ATOM 811 OG1 THR A 53 -18.628 5.052 -18.004 1.00 65.42 O ATOM 812 CG2 THR A 53 -19.302 6.618 -19.714 1.00 60.43 C ATOM 0 H THR A 53 -20.123 7.028 -15.439 1.00 44.51 H new ATOM 0 HA THR A 53 -18.177 7.680 -17.473 1.00 4.44 H new ATOM 0 HB THR A 53 -20.527 5.863 -18.136 1.00 54.11 H new ATOM 0 HG1 THR A 53 -18.827 4.325 -18.630 1.00 65.42 H new ATOM 0 HG21 THR A 53 -19.520 5.789 -20.387 1.00 60.43 H new ATOM 0 HG22 THR A 53 -19.979 7.446 -19.926 1.00 60.43 H new ATOM 0 HG23 THR A 53 -18.273 6.944 -19.862 1.00 60.43 H new ATOM 820 N ILE A 54 -19.695 9.548 -18.088 1.00 75.01 N ATOM 821 CA ILE A 54 -20.542 10.701 -18.371 1.00 65.32 C ATOM 822 C ILE A 54 -21.106 10.633 -19.786 1.00 75.20 C ATOM 823 O ILE A 54 -20.418 10.225 -20.722 1.00 23.01 O ATOM 824 CB ILE A 54 -19.771 12.022 -18.199 1.00 70.24 C ATOM 825 CG1 ILE A 54 -19.221 12.137 -16.776 1.00 13.34 C ATOM 826 CG2 ILE A 54 -20.671 13.206 -18.523 1.00 72.34 C ATOM 827 CD1 ILE A 54 -18.303 13.322 -16.576 1.00 12.11 C ATOM 0 H ILE A 54 -18.717 9.669 -18.350 1.00 75.01 H new ATOM 0 HA ILE A 54 -21.362 10.674 -17.654 1.00 65.32 H new ATOM 0 HB ILE A 54 -18.931 12.028 -18.893 1.00 70.24 H new ATOM 0 HG12 ILE A 54 -20.055 12.212 -16.078 1.00 13.34 H new ATOM 0 HG13 ILE A 54 -18.680 11.223 -16.529 1.00 13.34 H new ATOM 0 HG21 ILE A 54 -20.112 14.133 -18.397 1.00 72.34 H new ATOM 0 HG22 ILE A 54 -21.017 13.128 -19.554 1.00 72.34 H new ATOM 0 HG23 ILE A 54 -21.529 13.205 -17.851 1.00 72.34 H new ATOM 0 HD11 ILE A 54 -17.951 13.340 -15.544 1.00 12.11 H new ATOM 0 HD12 ILE A 54 -17.450 13.239 -17.249 1.00 12.11 H new ATOM 0 HD13 ILE A 54 -18.845 14.243 -16.790 1.00 12.11 H new ATOM 839 N THR A 55 -22.363 11.038 -19.936 1.00 63.33 N ATOM 840 CA THR A 55 -23.020 11.026 -21.237 1.00 22.45 C ATOM 841 C THR A 55 -23.642 12.381 -21.553 1.00 22.32 C ATOM 842 O THR A 55 -24.728 12.702 -21.074 1.00 1.22 O ATOM 843 CB THR A 55 -24.115 9.944 -21.302 1.00 44.25 C ATOM 844 OG1 THR A 55 -24.296 9.351 -20.011 1.00 21.34 O ATOM 845 CG2 THR A 55 -23.754 8.868 -22.315 1.00 31.54 C ATOM 0 H THR A 55 -22.947 11.379 -19.172 1.00 63.33 H new ATOM 0 HA THR A 55 -22.252 10.802 -21.977 1.00 22.45 H new ATOM 0 HB THR A 55 -25.045 10.418 -21.616 1.00 44.25 H new ATOM 0 HG1 THR A 55 -24.995 8.666 -20.061 1.00 21.34 H new ATOM 0 HG21 THR A 55 -24.542 8.115 -22.343 1.00 31.54 H new ATOM 0 HG22 THR A 55 -23.647 9.318 -23.302 1.00 31.54 H new ATOM 0 HG23 THR A 55 -22.814 8.398 -22.027 1.00 31.54 H new ATOM 853 N GLU A 56 -22.945 13.172 -22.362 1.00 43.31 N ATOM 854 CA GLU A 56 -23.429 14.494 -22.742 1.00 5.13 C ATOM 855 C GLU A 56 -24.401 14.401 -23.915 1.00 2.24 C ATOM 856 O GLU A 56 -25.268 15.257 -24.083 1.00 43.14 O ATOM 857 CB GLU A 56 -22.256 15.406 -23.109 1.00 72.24 C ATOM 858 CG GLU A 56 -21.120 15.371 -22.100 1.00 20.14 C ATOM 859 CD GLU A 56 -20.083 16.448 -22.352 1.00 52.32 C ATOM 860 OE1 GLU A 56 -20.472 17.630 -22.466 1.00 72.23 O ATOM 861 OE2 GLU A 56 -18.884 16.111 -22.435 1.00 35.02 O1- ATOM 0 H GLU A 56 -22.043 12.921 -22.767 1.00 43.31 H new ATOM 0 HA GLU A 56 -23.956 14.919 -21.888 1.00 5.13 H new ATOM 0 HB2 GLU A 56 -21.872 15.114 -24.087 1.00 72.24 H new ATOM 0 HB3 GLU A 56 -22.618 16.430 -23.201 1.00 72.24 H new ATOM 0 HG2 GLU A 56 -21.527 15.491 -21.096 1.00 20.14 H new ATOM 0 HG3 GLU A 56 -20.639 14.394 -22.134 1.00 20.14 H new TER 868 GLU A 56