USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 407 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 132:sc= 1.03 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 0.876 USER MOD Set 2.1: A 14 TYR OH : rot -130:sc= 0.328 USER MOD Set 2.2: A 16 THR OG1 : rot -118:sc= 1.63 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -6.07! C(o=-6.1!,f=-13!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.0637 K(o=-0.064,f=-1.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.2!) USER MOD Single : A 32 GLN : amide:sc= -0.391 K(o=-0.39,f=-2.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 144:sc= -0.279 (180deg=-2.09!) USER MOD Single : A 40 GLN : amide:sc= -1.73 K(o=-1.7,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 36:sc= 0.497 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -140:sc= -1.95 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N TYR A 3 9.040 4.070 0.257 1.00 0.00 N ATOM 42 CA TYR A 3 8.490 3.102 -0.675 1.00 0.00 C ATOM 43 C TYR A 3 7.112 3.551 -1.146 1.00 0.00 C ATOM 44 O TYR A 3 6.405 4.257 -0.429 1.00 0.00 O ATOM 45 CB TYR A 3 8.424 1.732 -0.009 1.00 0.00 C ATOM 46 CG TYR A 3 9.787 1.141 0.280 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.499 1.504 1.418 1.00 0.00 C ATOM 48 CD2 TYR A 3 10.363 0.222 -0.583 1.00 0.00 C ATOM 49 CE1 TYR A 3 11.746 0.964 1.682 1.00 0.00 C ATOM 50 CE2 TYR A 3 11.606 -0.321 -0.326 1.00 0.00 C ATOM 51 CZ TYR A 3 12.294 0.053 0.806 1.00 0.00 C ATOM 52 OH TYR A 3 13.532 -0.486 1.066 1.00 0.00 O ATOM 0 HA TYR A 3 9.136 3.031 -1.550 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.867 1.816 0.924 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.869 1.049 -0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.072 2.218 2.107 1.00 0.00 H new ATOM 0 HD2 TYR A 3 9.829 -0.075 -1.474 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.287 1.256 2.570 1.00 0.00 H new ATOM 0 HE2 TYR A 3 12.037 -1.037 -1.011 1.00 0.00 H new ATOM 0 HH TYR A 3 13.773 -1.112 0.351 1.00 0.00 H new ATOM 62 N LEU A 4 6.736 3.151 -2.356 1.00 0.00 N ATOM 63 CA LEU A 4 5.444 3.534 -2.913 1.00 0.00 C ATOM 64 C LEU A 4 4.544 2.322 -3.029 1.00 0.00 C ATOM 65 O LEU A 4 4.997 1.235 -3.389 1.00 0.00 O ATOM 66 CB LEU A 4 5.634 4.199 -4.284 1.00 0.00 C ATOM 67 CG LEU A 4 4.352 4.536 -5.062 1.00 0.00 C ATOM 68 CD1 LEU A 4 3.694 3.276 -5.601 1.00 0.00 C ATOM 69 CD2 LEU A 4 3.373 5.319 -4.199 1.00 0.00 C ATOM 0 H LEU A 4 7.304 2.565 -2.967 1.00 0.00 H new ATOM 0 HA LEU A 4 4.971 4.252 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.200 5.120 -4.142 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.246 3.541 -4.901 1.00 0.00 H new ATOM 0 HG LEU A 4 4.636 5.163 -5.907 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.789 3.543 -6.147 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.384 2.763 -6.271 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.436 2.617 -4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.476 5.542 -4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.103 4.726 -3.325 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.838 6.250 -3.875 1.00 0.00 H new ATOM 81 N VAL A 5 3.265 2.502 -2.726 1.00 0.00 N ATOM 82 CA VAL A 5 2.328 1.399 -2.810 1.00 0.00 C ATOM 83 C VAL A 5 1.141 1.739 -3.699 1.00 0.00 C ATOM 84 O VAL A 5 0.691 2.879 -3.727 1.00 0.00 O ATOM 85 CB VAL A 5 1.808 0.973 -1.423 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.740 1.906 -0.899 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.261 -0.424 -1.502 1.00 0.00 C ATOM 0 H VAL A 5 2.861 3.389 -2.425 1.00 0.00 H new ATOM 0 HA VAL A 5 2.881 0.568 -3.248 1.00 0.00 H new ATOM 0 HB VAL A 5 2.648 1.015 -0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.406 1.563 0.080 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.148 2.913 -0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.105 1.915 -1.588 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.893 -0.727 -0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.443 -0.454 -2.222 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.050 -1.106 -1.820 1.00 0.00 H new ATOM 97 N VAL A 6 0.634 0.735 -4.411 1.00 0.00 N ATOM 98 CA VAL A 6 -0.509 0.917 -5.289 1.00 0.00 C ATOM 99 C VAL A 6 -1.541 -0.195 -5.086 1.00 0.00 C ATOM 100 O VAL A 6 -1.288 -1.363 -5.373 1.00 0.00 O ATOM 101 CB VAL A 6 -0.071 0.944 -6.767 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.057 1.942 -6.971 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.371 -0.438 -7.216 1.00 0.00 C ATOM 0 H VAL A 6 1.002 -0.216 -4.393 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.964 1.874 -5.035 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.925 1.253 -7.370 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.353 1.947 -8.020 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.718 2.938 -6.685 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.910 1.658 -6.355 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.677 -0.400 -8.262 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.210 -0.768 -6.604 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.457 -1.139 -7.105 1.00 0.00 H new ATOM 113 N ASN A 7 -2.706 0.187 -4.594 1.00 0.00 N ATOM 114 CA ASN A 7 -3.788 -0.759 -4.349 1.00 0.00 C ATOM 115 C ASN A 7 -4.579 -1.022 -5.627 1.00 0.00 C ATOM 116 O ASN A 7 -5.091 -0.092 -6.250 1.00 0.00 O ATOM 117 CB ASN A 7 -4.712 -0.219 -3.243 1.00 0.00 C ATOM 118 CG ASN A 7 -6.088 -0.873 -3.213 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.363 -1.825 -3.942 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.964 -0.355 -2.358 1.00 0.00 N ATOM 0 H ASN A 7 -2.931 1.152 -4.354 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.357 -1.705 -4.021 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.230 -0.366 -2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.834 0.856 -3.378 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.903 -0.747 -2.289 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.697 0.435 -1.770 1.00 0.00 H new ATOM 127 N LYS A 8 -4.690 -2.294 -6.007 1.00 0.00 N ATOM 128 CA LYS A 8 -5.441 -2.656 -7.206 1.00 0.00 C ATOM 129 C LYS A 8 -6.397 -3.813 -6.923 1.00 0.00 C ATOM 130 O LYS A 8 -5.970 -4.932 -6.646 1.00 0.00 O ATOM 131 CB LYS A 8 -4.485 -3.044 -8.339 1.00 0.00 C ATOM 132 CG LYS A 8 -3.261 -2.146 -8.459 1.00 0.00 C ATOM 133 CD LYS A 8 -3.336 -1.258 -9.691 1.00 0.00 C ATOM 134 CE LYS A 8 -1.952 -0.826 -10.150 1.00 0.00 C ATOM 135 NZ LYS A 8 -2.017 0.218 -11.206 1.00 0.00 N ATOM 0 H LYS A 8 -4.275 -3.081 -5.509 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.024 -1.787 -7.510 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.154 -4.071 -8.184 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.031 -3.023 -9.282 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.176 -1.525 -7.567 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.362 -2.760 -8.507 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.837 -1.794 -10.497 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.939 -0.377 -9.470 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.390 -0.445 -9.297 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.409 -1.692 -10.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.053 0.484 -11.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.531 -0.153 -12.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.513 1.055 -10.837 1.00 0.00 H new ATOM 149 N GLY A 9 -7.689 -3.539 -7.009 1.00 0.00 N ATOM 150 CA GLY A 9 -8.687 -4.566 -6.772 1.00 0.00 C ATOM 151 C GLY A 9 -9.656 -4.704 -7.929 1.00 0.00 C ATOM 152 O GLY A 9 -9.241 -4.936 -9.063 1.00 0.00 O ATOM 0 H GLY A 9 -8.068 -2.620 -7.240 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.189 -5.521 -6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.241 -4.329 -5.864 1.00 0.00 H new ATOM 156 N GLN A 10 -10.942 -4.564 -7.638 1.00 0.00 N ATOM 157 CA GLN A 10 -11.970 -4.677 -8.665 1.00 0.00 C ATOM 158 C GLN A 10 -12.744 -3.371 -8.813 1.00 0.00 C ATOM 159 O GLN A 10 -13.232 -3.046 -9.898 1.00 0.00 O ATOM 160 CB GLN A 10 -12.932 -5.816 -8.331 1.00 0.00 C ATOM 161 CG GLN A 10 -12.311 -7.197 -8.465 1.00 0.00 C ATOM 162 CD GLN A 10 -13.085 -8.260 -7.710 1.00 0.00 C ATOM 163 OE1 GLN A 10 -14.066 -8.806 -8.214 1.00 0.00 O ATOM 164 NE2 GLN A 10 -12.644 -8.560 -6.494 1.00 0.00 N ATOM 0 H GLN A 10 -11.298 -4.372 -6.702 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.475 -4.893 -9.612 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.294 -5.687 -7.311 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.800 -5.752 -8.988 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.262 -7.469 -9.519 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.286 -7.168 -8.095 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -11.826 -8.082 -6.116 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -13.123 -9.269 -5.938 1.00 0.00 H new ATOM 173 N ASN A 11 -12.862 -2.623 -7.720 1.00 0.00 N ATOM 174 CA ASN A 11 -13.586 -1.358 -7.735 1.00 0.00 C ATOM 175 C ASN A 11 -12.958 -0.357 -6.763 1.00 0.00 C ATOM 176 O ASN A 11 -13.666 0.333 -6.030 1.00 0.00 O ATOM 177 CB ASN A 11 -15.046 -1.595 -7.365 1.00 0.00 C ATOM 178 CG ASN A 11 -15.965 -0.519 -7.915 1.00 0.00 C ATOM 179 OD1 ASN A 11 -15.732 0.016 -8.998 1.00 0.00 O ATOM 180 ND2 ASN A 11 -17.011 -0.198 -7.164 1.00 0.00 N ATOM 0 H ASN A 11 -12.466 -2.872 -6.814 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.529 -0.940 -8.740 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.361 -2.567 -7.745 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.142 -1.631 -6.280 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -17.663 0.520 -7.478 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -17.163 -0.670 -6.272 1.00 0.00 H new ATOM 187 N ALA A 12 -11.630 -0.278 -6.763 1.00 0.00 N ATOM 188 CA ALA A 12 -10.930 0.646 -5.883 1.00 0.00 C ATOM 189 C ALA A 12 -9.431 0.662 -6.168 1.00 0.00 C ATOM 190 O ALA A 12 -8.783 -0.382 -6.195 1.00 0.00 O ATOM 191 CB ALA A 12 -11.186 0.277 -4.428 1.00 0.00 C ATOM 0 H ALA A 12 -11.022 -0.840 -7.359 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.315 1.648 -6.073 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.658 0.974 -3.777 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.255 0.328 -4.222 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.828 -0.736 -4.241 1.00 0.00 H new ATOM 197 N PHE A 13 -8.891 1.859 -6.379 1.00 0.00 N ATOM 198 CA PHE A 13 -7.471 2.021 -6.659 1.00 0.00 C ATOM 199 C PHE A 13 -6.879 3.163 -5.832 1.00 0.00 C ATOM 200 O PHE A 13 -7.246 4.322 -6.000 1.00 0.00 O ATOM 201 CB PHE A 13 -7.246 2.282 -8.149 1.00 0.00 C ATOM 202 CG PHE A 13 -7.594 1.109 -9.018 1.00 0.00 C ATOM 203 CD1 PHE A 13 -6.680 0.097 -9.245 1.00 0.00 C ATOM 204 CD2 PHE A 13 -8.847 1.024 -9.616 1.00 0.00 C ATOM 205 CE1 PHE A 13 -7.003 -0.982 -10.049 1.00 0.00 C ATOM 206 CE2 PHE A 13 -9.171 -0.052 -10.416 1.00 0.00 C ATOM 207 CZ PHE A 13 -8.249 -1.056 -10.634 1.00 0.00 C ATOM 0 H PHE A 13 -9.418 2.732 -6.361 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.965 1.096 -6.382 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.844 3.141 -8.454 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.201 2.547 -8.310 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.702 0.149 -8.789 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.572 1.807 -9.453 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.279 -1.766 -10.218 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.148 -0.109 -10.873 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.503 -1.897 -11.261 1.00 0.00 H new ATOM 217 N TYR A 14 -5.955 2.816 -4.933 1.00 0.00 N ATOM 218 CA TYR A 14 -5.310 3.801 -4.077 1.00 0.00 C ATOM 219 C TYR A 14 -3.813 3.500 -3.970 1.00 0.00 C ATOM 220 O TYR A 14 -3.426 2.369 -3.698 1.00 0.00 O ATOM 221 CB TYR A 14 -5.975 3.787 -2.692 1.00 0.00 C ATOM 222 CG TYR A 14 -5.046 4.143 -1.554 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.164 3.206 -1.035 1.00 0.00 C ATOM 224 CD2 TYR A 14 -5.048 5.419 -1.007 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.311 3.529 -0.005 1.00 0.00 C ATOM 226 CE2 TYR A 14 -4.197 5.749 0.028 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.330 4.801 0.527 1.00 0.00 C ATOM 228 OH TYR A 14 -2.481 5.126 1.560 1.00 0.00 O ATOM 0 H TYR A 14 -5.640 1.858 -4.783 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.425 4.795 -4.509 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.811 4.486 -2.696 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.390 2.795 -2.511 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.147 2.207 -1.446 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.725 6.164 -1.397 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.629 2.789 0.386 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.210 6.745 0.445 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.990 5.553 2.280 1.00 0.00 H new ATOM 238 N GLU A 15 -2.970 4.507 -4.188 1.00 0.00 N ATOM 239 CA GLU A 15 -1.527 4.303 -4.121 1.00 0.00 C ATOM 240 C GLU A 15 -0.830 5.446 -3.396 1.00 0.00 C ATOM 241 O GLU A 15 -0.969 6.611 -3.766 1.00 0.00 O ATOM 242 CB GLU A 15 -0.938 4.137 -5.524 1.00 0.00 C ATOM 243 CG GLU A 15 -1.956 3.706 -6.567 1.00 0.00 C ATOM 244 CD GLU A 15 -1.495 3.985 -7.985 1.00 0.00 C ATOM 245 OE1 GLU A 15 -1.585 5.152 -8.419 1.00 0.00 O ATOM 246 OE2 GLU A 15 -1.044 3.036 -8.660 1.00 0.00 O ATOM 0 H GLU A 15 -3.257 5.460 -4.410 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.356 3.389 -3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.490 5.081 -5.835 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.135 3.401 -5.487 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.154 2.640 -6.457 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.897 4.225 -6.386 1.00 0.00 H new ATOM 253 N THR A 16 -0.082 5.095 -2.359 1.00 0.00 N ATOM 254 CA THR A 16 0.645 6.072 -1.570 1.00 0.00 C ATOM 255 C THR A 16 2.041 5.577 -1.199 1.00 0.00 C ATOM 256 O THR A 16 2.276 4.376 -1.059 1.00 0.00 O ATOM 257 CB THR A 16 -0.134 6.414 -0.300 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.275 5.269 0.521 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.518 6.957 -0.577 1.00 0.00 C ATOM 0 H THR A 16 0.036 4.132 -2.045 1.00 0.00 H new ATOM 0 HA THR A 16 0.756 6.967 -2.183 1.00 0.00 H new ATOM 0 HB THR A 16 0.447 7.189 0.200 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.226 5.058 0.628 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.017 7.179 0.366 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.439 7.868 -1.170 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.096 6.215 -1.127 1.00 0.00 H new ATOM 267 N LEU A 17 2.941 6.529 -1.018 1.00 0.00 N ATOM 268 CA LEU A 17 4.326 6.256 -0.624 1.00 0.00 C ATOM 269 C LEU A 17 4.672 7.028 0.652 1.00 0.00 C ATOM 270 O LEU A 17 4.476 8.241 0.725 1.00 0.00 O ATOM 271 CB LEU A 17 5.316 6.613 -1.752 1.00 0.00 C ATOM 272 CG LEU A 17 5.539 8.106 -2.037 1.00 0.00 C ATOM 273 CD1 LEU A 17 4.218 8.854 -2.137 1.00 0.00 C ATOM 274 CD2 LEU A 17 6.440 8.732 -0.982 1.00 0.00 C ATOM 0 H LEU A 17 2.737 7.521 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 17 4.416 5.187 -0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.280 6.166 -1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.968 6.141 -2.671 1.00 0.00 H new ATOM 0 HG LEU A 17 6.039 8.188 -3.002 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.411 9.908 -2.339 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.622 8.433 -2.946 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.674 8.759 -1.197 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.583 9.789 -1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.977 8.628 -0.000 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.406 8.227 -0.983 1.00 0.00 H new ATOM 286 N THR A 18 5.167 6.322 1.667 1.00 0.00 N ATOM 287 CA THR A 18 5.516 6.960 2.937 1.00 0.00 C ATOM 288 C THR A 18 6.829 6.420 3.505 1.00 0.00 C ATOM 289 O THR A 18 7.199 5.272 3.257 1.00 0.00 O ATOM 290 CB THR A 18 4.388 6.769 3.957 1.00 0.00 C ATOM 291 OG1 THR A 18 4.504 7.706 5.013 1.00 0.00 O ATOM 292 CG2 THR A 18 4.355 5.385 4.577 1.00 0.00 C ATOM 0 H THR A 18 5.335 5.316 1.637 1.00 0.00 H new ATOM 0 HA THR A 18 5.651 8.024 2.740 1.00 0.00 H new ATOM 0 HB THR A 18 3.467 6.915 3.392 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.774 7.570 5.653 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.531 5.324 5.288 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.215 4.639 3.795 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.296 5.196 5.094 1.00 0.00 H new ATOM 300 N LYS A 19 7.518 7.253 4.285 1.00 0.00 N ATOM 301 CA LYS A 19 8.774 6.852 4.910 1.00 0.00 C ATOM 302 C LYS A 19 8.506 5.803 5.979 1.00 0.00 C ATOM 303 O LYS A 19 7.735 6.034 6.911 1.00 0.00 O ATOM 304 CB LYS A 19 9.481 8.060 5.529 1.00 0.00 C ATOM 305 CG LYS A 19 10.842 7.731 6.122 1.00 0.00 C ATOM 306 CD LYS A 19 11.942 8.547 5.483 1.00 0.00 C ATOM 307 CE LYS A 19 13.217 7.735 5.306 1.00 0.00 C ATOM 308 NZ LYS A 19 14.421 8.489 5.748 1.00 0.00 N ATOM 0 H LYS A 19 7.227 8.207 4.498 1.00 0.00 H new ATOM 0 HA LYS A 19 9.423 6.429 4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.603 8.829 4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.847 8.482 6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.826 7.919 7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.051 6.670 5.987 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.606 8.913 4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.151 9.422 6.099 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.139 6.809 5.875 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.328 7.457 4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.268 7.901 5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.510 9.361 5.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.328 8.733 6.755 1.00 0.00 H new ATOM 322 N ALA A 20 9.121 4.640 5.824 1.00 0.00 N ATOM 323 CA ALA A 20 8.921 3.545 6.762 1.00 0.00 C ATOM 324 C ALA A 20 10.219 3.107 7.430 1.00 0.00 C ATOM 325 O ALA A 20 10.309 2.008 7.972 1.00 0.00 O ATOM 326 CB ALA A 20 8.286 2.385 6.035 1.00 0.00 C ATOM 0 H ALA A 20 9.762 4.430 5.059 1.00 0.00 H new ATOM 0 HA ALA A 20 8.264 3.896 7.557 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.133 1.560 6.730 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.326 2.696 5.623 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.940 2.061 5.226 1.00 0.00 H new ATOM 332 N VAL A 21 11.219 3.969 7.387 1.00 0.00 N ATOM 333 CA VAL A 21 12.515 3.675 7.994 1.00 0.00 C ATOM 334 C VAL A 21 13.245 2.544 7.267 1.00 0.00 C ATOM 335 O VAL A 21 14.275 2.772 6.632 1.00 0.00 O ATOM 336 CB VAL A 21 12.366 3.297 9.480 1.00 0.00 C ATOM 337 CG1 VAL A 21 13.729 3.204 10.148 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.477 4.300 10.200 1.00 0.00 C ATOM 0 H VAL A 21 11.163 4.883 6.938 1.00 0.00 H new ATOM 0 HA VAL A 21 13.105 4.587 7.908 1.00 0.00 H new ATOM 0 HB VAL A 21 11.891 2.318 9.540 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.603 2.936 11.197 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.328 2.442 9.649 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.235 4.167 10.078 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.383 4.016 11.248 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.920 5.294 10.131 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.490 4.309 9.737 1.00 0.00 H new ATOM 348 N ASP A 22 12.722 1.322 7.375 1.00 0.00 N ATOM 349 CA ASP A 22 13.344 0.168 6.739 1.00 0.00 C ATOM 350 C ASP A 22 12.380 -0.524 5.774 1.00 0.00 C ATOM 351 O ASP A 22 11.417 0.077 5.300 1.00 0.00 O ATOM 352 CB ASP A 22 13.821 -0.816 7.811 1.00 0.00 C ATOM 353 CG ASP A 22 15.185 -1.399 7.492 1.00 0.00 C ATOM 354 OD1 ASP A 22 15.279 -2.210 6.549 1.00 0.00 O ATOM 355 OD2 ASP A 22 16.159 -1.043 8.188 1.00 0.00 O ATOM 0 H ASP A 22 11.871 1.110 7.896 1.00 0.00 H new ATOM 0 HA ASP A 22 14.199 0.515 6.159 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.862 -0.308 8.775 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.096 -1.624 7.907 1.00 0.00 H new ATOM 360 N ALA A 23 12.662 -1.791 5.483 1.00 0.00 N ATOM 361 CA ALA A 23 11.840 -2.578 4.567 1.00 0.00 C ATOM 362 C ALA A 23 10.666 -3.232 5.289 1.00 0.00 C ATOM 363 O ALA A 23 9.515 -2.842 5.094 1.00 0.00 O ATOM 364 CB ALA A 23 12.689 -3.635 3.877 1.00 0.00 C ATOM 0 H ALA A 23 13.458 -2.297 5.871 1.00 0.00 H new ATOM 0 HA ALA A 23 11.433 -1.900 3.817 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.066 -4.215 3.197 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.487 -3.150 3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.124 -4.298 4.625 1.00 0.00 H new ATOM 370 N GLU A 24 10.960 -4.224 6.129 1.00 0.00 N ATOM 371 CA GLU A 24 9.915 -4.918 6.878 1.00 0.00 C ATOM 372 C GLU A 24 9.111 -3.928 7.712 1.00 0.00 C ATOM 373 O GLU A 24 7.957 -4.176 8.061 1.00 0.00 O ATOM 374 CB GLU A 24 10.512 -5.993 7.781 1.00 0.00 C ATOM 375 CG GLU A 24 11.560 -6.855 7.092 1.00 0.00 C ATOM 376 CD GLU A 24 11.135 -8.306 6.971 1.00 0.00 C ATOM 377 OE1 GLU A 24 11.085 -8.999 8.008 1.00 0.00 O ATOM 378 OE2 GLU A 24 10.850 -8.747 5.838 1.00 0.00 O ATOM 0 H GLU A 24 11.906 -4.563 6.307 1.00 0.00 H new ATOM 0 HA GLU A 24 9.251 -5.399 6.160 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.962 -5.516 8.652 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.710 -6.634 8.148 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.758 -6.454 6.098 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.495 -6.799 7.650 1.00 0.00 H new ATOM 385 N THR A 25 9.726 -2.786 7.985 1.00 0.00 N ATOM 386 CA THR A 25 9.083 -1.720 8.726 1.00 0.00 C ATOM 387 C THR A 25 8.061 -1.087 7.809 1.00 0.00 C ATOM 388 O THR A 25 6.956 -0.751 8.220 1.00 0.00 O ATOM 389 CB THR A 25 10.108 -0.683 9.190 1.00 0.00 C ATOM 390 OG1 THR A 25 11.184 -1.311 9.864 1.00 0.00 O ATOM 391 CG2 THR A 25 9.527 0.358 10.123 1.00 0.00 C ATOM 0 H THR A 25 10.682 -2.577 7.698 1.00 0.00 H new ATOM 0 HA THR A 25 8.602 -2.116 9.621 1.00 0.00 H new ATOM 0 HB THR A 25 10.446 -0.184 8.282 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.830 -0.633 10.152 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.307 1.062 10.414 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.725 0.894 9.616 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.130 -0.131 11.012 1.00 0.00 H new ATOM 399 N ALA A 26 8.426 -0.999 6.536 1.00 0.00 N ATOM 400 CA ALA A 26 7.524 -0.491 5.529 1.00 0.00 C ATOM 401 C ALA A 26 6.545 -1.600 5.192 1.00 0.00 C ATOM 402 O ALA A 26 5.445 -1.361 4.710 1.00 0.00 O ATOM 403 CB ALA A 26 8.288 -0.038 4.294 1.00 0.00 C ATOM 0 H ALA A 26 9.343 -1.275 6.184 1.00 0.00 H new ATOM 0 HA ALA A 26 6.989 0.382 5.903 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.586 0.340 3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.987 0.752 4.568 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.839 -0.881 3.877 1.00 0.00 H new ATOM 409 N ARG A 27 6.960 -2.828 5.486 1.00 0.00 N ATOM 410 CA ARG A 27 6.121 -3.985 5.254 1.00 0.00 C ATOM 411 C ARG A 27 5.047 -4.056 6.320 1.00 0.00 C ATOM 412 O ARG A 27 3.888 -4.311 6.017 1.00 0.00 O ATOM 413 CB ARG A 27 6.959 -5.267 5.268 1.00 0.00 C ATOM 414 CG ARG A 27 6.180 -6.507 4.855 1.00 0.00 C ATOM 415 CD ARG A 27 6.275 -6.752 3.358 1.00 0.00 C ATOM 416 NE ARG A 27 6.497 -8.162 3.049 1.00 0.00 N ATOM 417 CZ ARG A 27 7.677 -8.769 3.159 1.00 0.00 C ATOM 418 NH1 ARG A 27 8.742 -8.093 3.570 1.00 0.00 N ATOM 419 NH2 ARG A 27 7.791 -10.056 2.859 1.00 0.00 N ATOM 0 H ARG A 27 7.874 -3.042 5.885 1.00 0.00 H new ATOM 0 HA ARG A 27 5.652 -3.890 4.274 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.810 -5.143 4.598 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.361 -5.418 6.270 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.564 -7.375 5.392 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.134 -6.393 5.140 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.357 -6.415 2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.089 -6.157 2.944 1.00 0.00 H new ATOM 0 HE ARG A 27 5.701 -8.714 2.730 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.659 -7.104 3.803 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.644 -8.563 3.653 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.975 -10.580 2.544 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.695 -10.521 2.943 1.00 0.00 H new ATOM 433 N ASN A 28 5.444 -3.826 7.567 1.00 0.00 N ATOM 434 CA ASN A 28 4.509 -3.874 8.688 1.00 0.00 C ATOM 435 C ASN A 28 3.903 -2.504 8.998 1.00 0.00 C ATOM 436 O ASN A 28 2.691 -2.381 9.154 1.00 0.00 O ATOM 437 CB ASN A 28 5.211 -4.423 9.934 1.00 0.00 C ATOM 438 CG ASN A 28 4.374 -5.457 10.659 1.00 0.00 C ATOM 439 OD1 ASN A 28 3.637 -6.224 10.038 1.00 0.00 O ATOM 440 ND2 ASN A 28 4.483 -5.484 11.982 1.00 0.00 N ATOM 0 H ASN A 28 6.405 -3.605 7.828 1.00 0.00 H new ATOM 0 HA ASN A 28 3.693 -4.536 8.399 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.163 -4.868 9.645 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.436 -3.601 10.613 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.944 -6.159 12.524 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.106 -4.830 12.456 1.00 0.00 H new ATOM 447 N ALA A 29 4.746 -1.486 9.108 1.00 0.00 N ATOM 448 CA ALA A 29 4.277 -0.138 9.425 1.00 0.00 C ATOM 449 C ALA A 29 3.456 0.472 8.291 1.00 0.00 C ATOM 450 O ALA A 29 2.363 0.989 8.517 1.00 0.00 O ATOM 451 CB ALA A 29 5.453 0.767 9.759 1.00 0.00 C ATOM 0 H ALA A 29 5.755 -1.564 8.983 1.00 0.00 H new ATOM 0 HA ALA A 29 3.624 -0.223 10.294 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.088 1.767 9.993 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.988 0.366 10.620 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.127 0.818 8.904 1.00 0.00 H new ATOM 457 N PHE A 30 3.992 0.426 7.076 1.00 0.00 N ATOM 458 CA PHE A 30 3.303 0.996 5.923 1.00 0.00 C ATOM 459 C PHE A 30 2.016 0.242 5.609 1.00 0.00 C ATOM 460 O PHE A 30 0.965 0.854 5.430 1.00 0.00 O ATOM 461 CB PHE A 30 4.219 0.999 4.695 1.00 0.00 C ATOM 462 CG PHE A 30 3.854 1.999 3.631 1.00 0.00 C ATOM 463 CD1 PHE A 30 2.850 2.938 3.826 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.527 1.990 2.421 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.533 3.846 2.835 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.215 2.895 1.427 1.00 0.00 C ATOM 467 CZ PHE A 30 3.217 3.825 1.635 1.00 0.00 C ATOM 0 H PHE A 30 4.896 0.003 6.864 1.00 0.00 H new ATOM 0 HA PHE A 30 3.040 2.023 6.176 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.240 1.196 5.022 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.213 0.003 4.253 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.312 2.958 4.762 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.308 1.264 2.253 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.751 4.572 2.998 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.750 2.875 0.489 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.971 4.536 0.860 1.00 0.00 H new ATOM 477 N ILE A 31 2.096 -1.085 5.525 1.00 0.00 N ATOM 478 CA ILE A 31 0.938 -1.894 5.214 1.00 0.00 C ATOM 479 C ILE A 31 -0.288 -1.514 6.040 1.00 0.00 C ATOM 480 O ILE A 31 -1.411 -1.586 5.552 1.00 0.00 O ATOM 481 CB ILE A 31 1.268 -3.371 5.407 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.214 -4.244 4.766 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.439 -3.718 6.867 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.824 -5.388 4.005 1.00 0.00 C ATOM 0 H ILE A 31 2.955 -1.615 5.670 1.00 0.00 H new ATOM 0 HA ILE A 31 0.685 -1.705 4.171 1.00 0.00 H new ATOM 0 HB ILE A 31 2.220 -3.562 4.912 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.452 -4.634 5.536 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.395 -3.642 4.091 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.673 -4.778 6.964 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.252 -3.127 7.289 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.516 -3.500 7.403 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.033 -5.991 3.559 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.470 -4.998 3.218 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.412 -6.005 4.685 1.00 0.00 H new ATOM 496 N GLN A 32 -0.072 -1.107 7.284 1.00 0.00 N ATOM 497 CA GLN A 32 -1.182 -0.718 8.154 1.00 0.00 C ATOM 498 C GLN A 32 -1.776 0.610 7.712 1.00 0.00 C ATOM 499 O GLN A 32 -2.994 0.790 7.710 1.00 0.00 O ATOM 500 CB GLN A 32 -0.720 -0.611 9.609 1.00 0.00 C ATOM 501 CG GLN A 32 0.262 -1.689 10.024 1.00 0.00 C ATOM 502 CD GLN A 32 -0.228 -2.510 11.201 1.00 0.00 C ATOM 503 OE1 GLN A 32 -1.213 -2.161 11.850 1.00 0.00 O ATOM 504 NE2 GLN A 32 0.461 -3.611 11.482 1.00 0.00 N ATOM 0 H GLN A 32 0.851 -1.037 7.713 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.947 -1.491 8.079 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.259 0.365 9.762 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.592 -0.658 10.261 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.447 -2.350 9.178 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.215 -1.226 10.281 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.272 -3.863 10.917 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.179 -4.204 12.262 1.00 0.00 H new ATOM 513 N SER A 33 -0.906 1.539 7.342 1.00 0.00 N ATOM 514 CA SER A 33 -1.338 2.857 6.901 1.00 0.00 C ATOM 515 C SER A 33 -1.852 2.806 5.473 1.00 0.00 C ATOM 516 O SER A 33 -2.885 3.396 5.156 1.00 0.00 O ATOM 517 CB SER A 33 -0.191 3.863 7.013 1.00 0.00 C ATOM 518 OG SER A 33 -0.529 5.092 6.394 1.00 0.00 O ATOM 0 H SER A 33 0.105 1.404 7.339 1.00 0.00 H new ATOM 0 HA SER A 33 -2.152 3.181 7.550 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.046 4.034 8.063 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.705 3.452 6.547 1.00 0.00 H new ATOM 0 HG SER A 33 0.220 5.719 6.480 1.00 0.00 H new ATOM 524 N LEU A 34 -1.143 2.085 4.615 1.00 0.00 N ATOM 525 CA LEU A 34 -1.559 1.955 3.230 1.00 0.00 C ATOM 526 C LEU A 34 -2.895 1.246 3.180 1.00 0.00 C ATOM 527 O LEU A 34 -3.765 1.583 2.378 1.00 0.00 O ATOM 528 CB LEU A 34 -0.480 1.226 2.412 1.00 0.00 C ATOM 529 CG LEU A 34 -0.909 0.029 1.547 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.320 -1.162 2.397 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.028 0.403 0.612 1.00 0.00 C ATOM 0 H LEU A 34 -0.285 1.586 4.853 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.681 2.941 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.008 1.958 1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.285 0.878 3.106 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.040 -0.259 0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.616 -1.987 1.749 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.480 -1.472 3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.159 -0.882 3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.308 -0.465 0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.889 0.739 1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.698 1.206 -0.047 1.00 0.00 H new ATOM 543 N LYS A 35 -3.066 0.291 4.078 1.00 0.00 N ATOM 544 CA LYS A 35 -4.313 -0.433 4.169 1.00 0.00 C ATOM 545 C LYS A 35 -5.332 0.443 4.863 1.00 0.00 C ATOM 546 O LYS A 35 -6.527 0.375 4.587 1.00 0.00 O ATOM 547 CB LYS A 35 -4.123 -1.734 4.927 1.00 0.00 C ATOM 548 CG LYS A 35 -3.547 -2.846 4.065 1.00 0.00 C ATOM 549 CD LYS A 35 -4.189 -4.188 4.382 1.00 0.00 C ATOM 550 CE LYS A 35 -3.779 -4.692 5.756 1.00 0.00 C ATOM 551 NZ LYS A 35 -2.737 -5.750 5.673 1.00 0.00 N ATOM 0 H LYS A 35 -2.356 0.003 4.751 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.665 -0.682 3.168 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.461 -1.560 5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.083 -2.056 5.332 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.700 -2.608 3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.471 -2.910 4.224 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.274 -4.093 4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.901 -4.918 3.625 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.404 -3.859 6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.654 -5.085 6.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.076 -5.650 6.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.189 -6.686 5.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.216 -5.655 4.778 1.00 0.00 H new ATOM 565 N ASP A 36 -4.841 1.308 5.746 1.00 0.00 N ATOM 566 CA ASP A 36 -5.717 2.235 6.445 1.00 0.00 C ATOM 567 C ASP A 36 -6.598 2.957 5.427 1.00 0.00 C ATOM 568 O ASP A 36 -7.715 3.374 5.737 1.00 0.00 O ATOM 569 CB ASP A 36 -4.899 3.248 7.249 1.00 0.00 C ATOM 570 CG ASP A 36 -5.726 3.942 8.314 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.398 3.238 9.095 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.700 5.189 8.366 1.00 0.00 O ATOM 0 H ASP A 36 -3.854 1.384 5.990 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.344 1.678 7.141 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.057 2.740 7.720 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.483 3.994 6.572 1.00 0.00 H new ATOM 577 N ASP A 37 -6.085 3.080 4.199 1.00 0.00 N ATOM 578 CA ASP A 37 -6.823 3.726 3.119 1.00 0.00 C ATOM 579 C ASP A 37 -7.604 2.694 2.306 1.00 0.00 C ATOM 580 O ASP A 37 -8.797 2.860 2.052 1.00 0.00 O ATOM 581 CB ASP A 37 -5.865 4.498 2.211 1.00 0.00 C ATOM 582 CG ASP A 37 -5.831 5.979 2.534 1.00 0.00 C ATOM 583 OD1 ASP A 37 -5.367 6.336 3.638 1.00 0.00 O ATOM 584 OD2 ASP A 37 -6.266 6.782 1.683 1.00 0.00 O ATOM 0 H ASP A 37 -5.161 2.739 3.932 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.533 4.426 3.559 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.862 4.084 2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.165 4.362 1.172 1.00 0.00 H new ATOM 589 N GLY A 38 -6.918 1.625 1.900 1.00 0.00 N ATOM 590 CA GLY A 38 -7.557 0.576 1.119 1.00 0.00 C ATOM 591 C GLY A 38 -7.210 -0.813 1.625 1.00 0.00 C ATOM 592 O GLY A 38 -6.729 -1.657 0.868 1.00 0.00 O ATOM 0 H GLY A 38 -5.930 1.467 2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.638 0.711 1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.253 0.667 0.076 1.00 0.00 H new ATOM 596 N VAL A 39 -7.448 -1.042 2.912 1.00 0.00 N ATOM 597 CA VAL A 39 -7.156 -2.327 3.547 1.00 0.00 C ATOM 598 C VAL A 39 -7.736 -3.501 2.760 1.00 0.00 C ATOM 599 O VAL A 39 -7.090 -4.538 2.617 1.00 0.00 O ATOM 600 CB VAL A 39 -7.697 -2.380 4.997 1.00 0.00 C ATOM 601 CG1 VAL A 39 -9.019 -1.633 5.120 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.857 -3.822 5.458 1.00 0.00 C ATOM 0 H VAL A 39 -7.847 -0.347 3.544 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.070 -2.416 3.562 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.970 -1.887 5.642 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.374 -1.688 6.149 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.874 -0.589 4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.756 -2.087 4.458 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.238 -3.837 6.479 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.557 -4.338 4.801 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.890 -4.324 5.424 1.00 0.00 H new ATOM 612 N GLN A 40 -8.968 -3.332 2.290 1.00 0.00 N ATOM 613 CA GLN A 40 -9.693 -4.371 1.537 1.00 0.00 C ATOM 614 C GLN A 40 -8.759 -5.252 0.713 1.00 0.00 C ATOM 615 O GLN A 40 -9.043 -6.427 0.480 1.00 0.00 O ATOM 616 CB GLN A 40 -10.722 -3.741 0.590 1.00 0.00 C ATOM 617 CG GLN A 40 -11.428 -2.515 1.144 1.00 0.00 C ATOM 618 CD GLN A 40 -12.407 -2.850 2.256 1.00 0.00 C ATOM 619 OE1 GLN A 40 -13.621 -2.806 2.061 1.00 0.00 O ATOM 620 NE2 GLN A 40 -11.884 -3.187 3.430 1.00 0.00 N ATOM 0 H GLN A 40 -9.500 -2.471 2.417 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.192 -4.991 2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.221 -3.466 -0.338 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.471 -4.492 0.338 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.684 -1.813 1.521 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -11.961 -2.013 0.337 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -10.871 -3.211 3.549 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -12.495 -3.422 4.212 1.00 0.00 H new ATOM 629 N GLY A 41 -7.654 -4.675 0.267 1.00 0.00 N ATOM 630 CA GLY A 41 -6.703 -5.420 -0.537 1.00 0.00 C ATOM 631 C GLY A 41 -5.412 -5.739 0.193 1.00 0.00 C ATOM 632 O GLY A 41 -5.080 -5.108 1.198 1.00 0.00 O ATOM 0 H GLY A 41 -7.397 -3.704 0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.166 -6.351 -0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.471 -4.847 -1.435 1.00 0.00 H new ATOM 636 N VAL A 42 -4.675 -6.710 -0.338 1.00 0.00 N ATOM 637 CA VAL A 42 -3.392 -7.116 0.231 1.00 0.00 C ATOM 638 C VAL A 42 -2.292 -6.833 -0.778 1.00 0.00 C ATOM 639 O VAL A 42 -2.476 -7.079 -1.971 1.00 0.00 O ATOM 640 CB VAL A 42 -3.380 -8.610 0.610 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.514 -9.482 -0.630 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.115 -8.956 1.381 1.00 0.00 C ATOM 0 H VAL A 42 -4.947 -7.235 -1.169 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.227 -6.545 1.144 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.237 -8.807 1.255 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.503 -10.532 -0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.453 -9.255 -1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.682 -9.284 -1.306 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.125 -10.015 1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.243 -8.741 0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.070 -8.360 2.293 1.00 0.00 H new ATOM 652 N TRP A 43 -1.169 -6.275 -0.336 1.00 0.00 N ATOM 653 CA TRP A 43 -0.116 -5.938 -1.285 1.00 0.00 C ATOM 654 C TRP A 43 0.968 -6.986 -1.454 1.00 0.00 C ATOM 655 O TRP A 43 1.223 -7.819 -0.585 1.00 0.00 O ATOM 656 CB TRP A 43 0.523 -4.586 -0.954 1.00 0.00 C ATOM 657 CG TRP A 43 1.488 -4.571 0.206 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.259 -5.592 0.703 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.798 -3.429 1.001 1.00 0.00 C ATOM 660 NE1 TRP A 43 3.019 -5.140 1.753 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.751 -3.814 1.953 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.353 -2.117 0.992 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.268 -2.923 2.886 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.861 -1.230 1.915 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.808 -1.630 2.850 1.00 0.00 C ATOM 0 H TRP A 43 -0.969 -6.053 0.639 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.634 -5.888 -2.243 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.047 -4.229 -1.840 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.274 -3.872 -0.746 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.267 -6.603 0.323 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.676 -5.701 2.295 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.617 -1.794 0.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.004 -3.236 3.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.518 -0.206 1.912 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.189 -0.911 3.561 1.00 0.00 H new ATOM 676 N THR A 44 1.624 -6.872 -2.603 1.00 0.00 N ATOM 677 CA THR A 44 2.745 -7.709 -2.980 1.00 0.00 C ATOM 678 C THR A 44 3.862 -6.794 -3.457 1.00 0.00 C ATOM 679 O THR A 44 3.841 -6.319 -4.593 1.00 0.00 O ATOM 680 CB THR A 44 2.346 -8.696 -4.074 1.00 0.00 C ATOM 681 OG1 THR A 44 1.186 -8.254 -4.758 1.00 0.00 O ATOM 682 CG2 THR A 44 2.063 -10.072 -3.527 1.00 0.00 C ATOM 0 H THR A 44 1.382 -6.178 -3.310 1.00 0.00 H new ATOM 0 HA THR A 44 3.078 -8.299 -2.126 1.00 0.00 H new ATOM 0 HB THR A 44 3.196 -8.748 -4.755 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.951 -8.901 -5.455 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.783 -10.738 -4.344 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.955 -10.458 -3.033 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.246 -10.017 -2.808 1.00 0.00 H new ATOM 690 N TYR A 45 4.802 -6.497 -2.573 1.00 0.00 N ATOM 691 CA TYR A 45 5.887 -5.582 -2.909 1.00 0.00 C ATOM 692 C TYR A 45 7.112 -6.297 -3.456 1.00 0.00 C ATOM 693 O TYR A 45 7.466 -7.392 -3.019 1.00 0.00 O ATOM 694 CB TYR A 45 6.252 -4.717 -1.690 1.00 0.00 C ATOM 695 CG TYR A 45 7.731 -4.474 -1.483 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.613 -5.512 -1.183 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.242 -3.189 -1.586 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.960 -5.269 -0.994 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.587 -2.942 -1.397 1.00 0.00 C ATOM 700 CZ TYR A 45 10.440 -3.983 -1.102 1.00 0.00 C ATOM 701 OH TYR A 45 11.782 -3.737 -0.913 1.00 0.00 O ATOM 0 H TYR A 45 4.838 -6.871 -1.625 1.00 0.00 H new ATOM 0 HA TYR A 45 5.526 -4.936 -3.709 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.753 -3.753 -1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.851 -5.193 -0.795 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.237 -6.521 -1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.578 -2.369 -1.817 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.632 -6.082 -0.763 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.970 -1.935 -1.480 1.00 0.00 H new ATOM 0 HH TYR A 45 12.305 -4.484 -1.271 1.00 0.00 H new ATOM 711 N ASP A 46 7.764 -5.639 -4.407 1.00 0.00 N ATOM 712 CA ASP A 46 8.969 -6.157 -5.023 1.00 0.00 C ATOM 713 C ASP A 46 10.181 -5.408 -4.495 1.00 0.00 C ATOM 714 O ASP A 46 10.060 -4.293 -3.981 1.00 0.00 O ATOM 715 CB ASP A 46 8.884 -6.007 -6.535 1.00 0.00 C ATOM 716 CG ASP A 46 9.221 -7.296 -7.259 1.00 0.00 C ATOM 717 OD1 ASP A 46 10.422 -7.628 -7.356 1.00 0.00 O ATOM 718 OD2 ASP A 46 8.287 -7.979 -7.738 1.00 0.00 O ATOM 0 H ASP A 46 7.469 -4.732 -4.769 1.00 0.00 H new ATOM 0 HA ASP A 46 9.069 -7.214 -4.777 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.878 -5.690 -6.811 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.566 -5.221 -6.859 1.00 0.00 H new ATOM 723 N ASP A 47 11.348 -6.013 -4.647 1.00 0.00 N ATOM 724 CA ASP A 47 12.592 -5.403 -4.209 1.00 0.00 C ATOM 725 C ASP A 47 13.216 -4.673 -5.378 1.00 0.00 C ATOM 726 O ASP A 47 13.816 -3.607 -5.231 1.00 0.00 O ATOM 727 CB ASP A 47 13.537 -6.478 -3.693 1.00 0.00 C ATOM 728 CG ASP A 47 13.959 -6.257 -2.258 1.00 0.00 C ATOM 729 OD1 ASP A 47 14.127 -5.083 -1.867 1.00 0.00 O ATOM 730 OD2 ASP A 47 14.121 -7.253 -1.523 1.00 0.00 O ATOM 0 H ASP A 47 11.459 -6.933 -5.074 1.00 0.00 H new ATOM 0 HA ASP A 47 12.397 -4.696 -3.402 1.00 0.00 H new ATOM 0 HB2 ASP A 47 13.052 -7.451 -3.777 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.424 -6.508 -4.326 1.00 0.00 H new ATOM 735 N ALA A 48 13.037 -5.261 -6.541 1.00 0.00 N ATOM 736 CA ALA A 48 13.540 -4.710 -7.784 1.00 0.00 C ATOM 737 C ALA A 48 12.968 -3.324 -8.018 1.00 0.00 C ATOM 738 O ALA A 48 13.639 -2.427 -8.528 1.00 0.00 O ATOM 739 CB ALA A 48 13.145 -5.634 -8.917 1.00 0.00 C ATOM 0 H ALA A 48 12.535 -6.142 -6.653 1.00 0.00 H new ATOM 0 HA ALA A 48 14.626 -4.625 -7.734 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.516 -5.233 -9.860 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.575 -6.621 -8.748 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.059 -5.714 -8.960 1.00 0.00 H new ATOM 745 N THR A 49 11.708 -3.164 -7.641 1.00 0.00 N ATOM 746 CA THR A 49 11.009 -1.900 -7.803 1.00 0.00 C ATOM 747 C THR A 49 10.944 -1.136 -6.484 1.00 0.00 C ATOM 748 O THR A 49 11.110 0.082 -6.456 1.00 0.00 O ATOM 749 CB THR A 49 9.596 -2.148 -8.332 1.00 0.00 C ATOM 750 OG1 THR A 49 8.741 -2.583 -7.291 1.00 0.00 O ATOM 751 CG2 THR A 49 9.545 -3.189 -9.427 1.00 0.00 C ATOM 0 H THR A 49 11.145 -3.902 -7.217 1.00 0.00 H new ATOM 0 HA THR A 49 11.563 -1.295 -8.521 1.00 0.00 H new ATOM 0 HB THR A 49 9.268 -1.193 -8.741 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.912 -2.061 -7.309 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.515 -3.318 -9.759 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.159 -2.864 -10.267 1.00 0.00 H new ATOM 0 HG23 THR A 49 9.925 -4.137 -9.046 1.00 0.00 H new ATOM 759 N LYS A 50 10.691 -1.865 -5.397 1.00 0.00 N ATOM 760 CA LYS A 50 10.589 -1.274 -4.064 1.00 0.00 C ATOM 761 C LYS A 50 9.215 -0.657 -3.886 1.00 0.00 C ATOM 762 O LYS A 50 9.058 0.411 -3.289 1.00 0.00 O ATOM 763 CB LYS A 50 11.665 -0.218 -3.848 1.00 0.00 C ATOM 764 CG LYS A 50 13.039 -0.637 -4.345 1.00 0.00 C ATOM 765 CD LYS A 50 13.736 0.493 -5.087 1.00 0.00 C ATOM 766 CE LYS A 50 14.315 1.515 -4.123 1.00 0.00 C ATOM 767 NZ LYS A 50 15.759 1.269 -3.852 1.00 0.00 N ATOM 0 H LYS A 50 10.552 -2.875 -5.416 1.00 0.00 H new ATOM 0 HA LYS A 50 10.736 -2.062 -3.325 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.369 0.700 -4.356 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.727 0.012 -2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.652 -0.950 -3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 50 12.940 -1.499 -5.004 1.00 0.00 H new ATOM 0 HD2 LYS A 50 14.533 0.085 -5.709 1.00 0.00 H new ATOM 0 HD3 LYS A 50 13.028 0.982 -5.756 1.00 0.00 H new ATOM 0 HE2 LYS A 50 14.189 2.516 -4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 50 13.760 1.485 -3.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 16.115 1.988 -3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 15.878 0.324 -3.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 16.293 1.323 -4.743 1.00 0.00 H new ATOM 781 N THR A 51 8.227 -1.330 -4.439 1.00 0.00 N ATOM 782 CA THR A 51 6.859 -0.861 -4.375 1.00 0.00 C ATOM 783 C THR A 51 5.890 -2.004 -4.101 1.00 0.00 C ATOM 784 O THR A 51 6.023 -3.083 -4.679 1.00 0.00 O ATOM 785 CB THR A 51 6.502 -0.169 -5.685 1.00 0.00 C ATOM 786 OG1 THR A 51 7.146 -0.800 -6.777 1.00 0.00 O ATOM 787 CG2 THR A 51 6.890 1.291 -5.707 1.00 0.00 C ATOM 0 H THR A 51 8.348 -2.210 -4.941 1.00 0.00 H new ATOM 0 HA THR A 51 6.774 -0.154 -3.550 1.00 0.00 H new ATOM 0 HB THR A 51 5.418 -0.245 -5.770 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.903 -0.342 -7.609 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.610 1.728 -6.666 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.374 1.817 -4.904 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.967 1.383 -5.567 1.00 0.00 H new ATOM 795 N PHE A 52 4.902 -1.762 -3.245 1.00 0.00 N ATOM 796 CA PHE A 52 3.907 -2.785 -2.943 1.00 0.00 C ATOM 797 C PHE A 52 2.592 -2.455 -3.633 1.00 0.00 C ATOM 798 O PHE A 52 2.320 -1.299 -3.947 1.00 0.00 O ATOM 799 CB PHE A 52 3.685 -2.972 -1.428 1.00 0.00 C ATOM 800 CG PHE A 52 4.593 -2.170 -0.529 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.643 -0.788 -0.602 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.406 -2.814 0.396 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.484 -0.068 0.223 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.245 -2.100 1.219 1.00 0.00 C ATOM 805 CZ PHE A 52 6.287 -0.728 1.133 1.00 0.00 C ATOM 0 H PHE A 52 4.769 -0.878 -2.754 1.00 0.00 H new ATOM 0 HA PHE A 52 4.294 -3.730 -3.324 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.652 -2.711 -1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.809 -4.028 -1.189 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.017 -0.268 -1.312 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.378 -3.891 0.470 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.514 1.010 0.157 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.870 -2.616 1.932 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.948 -0.167 1.777 1.00 0.00 H new ATOM 815 N THR A 53 1.784 -3.475 -3.885 1.00 0.00 N ATOM 816 CA THR A 53 0.507 -3.279 -4.550 1.00 0.00 C ATOM 817 C THR A 53 -0.615 -3.932 -3.746 1.00 0.00 C ATOM 818 O THR A 53 -0.806 -5.143 -3.821 1.00 0.00 O ATOM 819 CB THR A 53 0.568 -3.871 -5.964 1.00 0.00 C ATOM 820 OG1 THR A 53 1.253 -3.000 -6.847 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.790 -4.156 -6.562 1.00 0.00 C ATOM 0 H THR A 53 1.990 -4.443 -3.639 1.00 0.00 H new ATOM 0 HA THR A 53 0.300 -2.211 -4.620 1.00 0.00 H new ATOM 0 HB THR A 53 1.098 -4.817 -5.851 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.799 -2.991 -7.715 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.667 -4.573 -7.562 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.321 -4.871 -5.934 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.362 -3.230 -6.622 1.00 0.00 H new ATOM 829 N VAL A 54 -1.363 -3.131 -2.982 1.00 0.00 N ATOM 830 CA VAL A 54 -2.457 -3.667 -2.173 1.00 0.00 C ATOM 831 C VAL A 54 -3.648 -4.013 -3.054 1.00 0.00 C ATOM 832 O VAL A 54 -4.485 -3.172 -3.367 1.00 0.00 O ATOM 833 CB VAL A 54 -2.877 -2.685 -1.045 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.381 -2.702 -0.789 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.139 -3.016 0.237 1.00 0.00 C ATOM 0 H VAL A 54 -1.233 -2.122 -2.908 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.097 -4.577 -1.694 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.611 -1.682 -1.379 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.622 -1.999 0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.908 -2.414 -1.699 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.688 -3.705 -0.493 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.441 -2.321 1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.379 -4.034 0.543 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.065 -2.931 0.071 1.00 0.00 H new ATOM 845 N GLN A 55 -3.703 -5.266 -3.468 1.00 0.00 N ATOM 846 CA GLN A 55 -4.762 -5.740 -4.328 1.00 0.00 C ATOM 847 C GLN A 55 -5.762 -6.599 -3.560 1.00 0.00 C ATOM 848 O GLN A 55 -5.386 -7.531 -2.851 1.00 0.00 O ATOM 849 CB GLN A 55 -4.144 -6.518 -5.488 1.00 0.00 C ATOM 850 CG GLN A 55 -5.040 -7.601 -6.064 1.00 0.00 C ATOM 851 CD GLN A 55 -4.582 -8.075 -7.429 1.00 0.00 C ATOM 852 OE1 GLN A 55 -3.690 -8.915 -7.542 1.00 0.00 O ATOM 853 NE2 GLN A 55 -5.192 -7.534 -8.479 1.00 0.00 N ATOM 0 H GLN A 55 -3.017 -5.977 -3.217 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.316 -4.886 -4.718 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.884 -5.818 -6.282 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.214 -6.975 -5.149 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.065 -8.449 -5.379 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.059 -7.222 -6.139 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.927 -6.841 -8.340 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.925 -7.812 -9.423 1.00 0.00 H new ATOM 862 N ALA A 56 -7.038 -6.274 -3.720 1.00 0.00 N ATOM 863 CA ALA A 56 -8.108 -7.010 -3.056 1.00 0.00 C ATOM 864 C ALA A 56 -8.786 -7.979 -4.018 1.00 0.00 C ATOM 865 O ALA A 56 -9.008 -7.593 -5.185 1.00 0.00 O ATOM 866 CB ALA A 56 -9.128 -6.043 -2.470 1.00 0.00 C ATOM 867 OXT ALA A 56 -9.089 -9.115 -3.596 1.00 0.00 O ATOM 0 H ALA A 56 -7.359 -5.503 -4.306 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.668 -7.592 -2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.921 -6.605 -1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.639 -5.394 -1.744 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.555 -5.437 -3.269 1.00 0.00 H new