USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 434 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 3 TYR OH : rot 63:sc= -0.377 USER MOD Set 1.2: A 45 TYR OH : rot 65:sc= -0.603 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= -0.179 X(o=-0.18,f=-0.0094) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 19:sc= 0.384 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0206) USER MOD Single : A 51 THR OG1 : rot 175:sc= -1.07 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0179 USER MOD Single : A 55 THR OG1 : rot 180:sc= -1.68! USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 2 4.624 -13.585 -0.725 1.00 0.00 N ATOM 18 CA THR A 2 5.093 -12.225 -0.977 1.00 0.00 C ATOM 19 C THR A 2 3.974 -11.358 -1.543 1.00 0.00 C ATOM 20 O THR A 2 3.175 -11.812 -2.363 1.00 0.00 O ATOM 21 CB THR A 2 6.278 -12.244 -1.943 1.00 0.00 C ATOM 22 OG1 THR A 2 6.801 -10.942 -2.122 1.00 0.00 O ATOM 23 CG2 THR A 2 5.928 -12.790 -3.310 1.00 0.00 C ATOM 0 HA THR A 2 5.413 -11.796 -0.027 1.00 0.00 H new ATOM 0 HB THR A 2 7.013 -12.905 -1.483 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.559 -10.976 -2.742 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.814 -12.775 -3.945 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.569 -13.814 -3.212 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.149 -12.174 -3.759 1.00 0.00 H new ATOM 31 N TYR A 3 3.922 -10.109 -1.100 1.00 0.00 N ATOM 32 CA TYR A 3 2.901 -9.176 -1.561 1.00 0.00 C ATOM 33 C TYR A 3 3.503 -8.115 -2.478 1.00 0.00 C ATOM 34 O TYR A 3 4.706 -7.850 -2.428 1.00 0.00 O ATOM 35 CB TYR A 3 2.229 -8.490 -0.374 1.00 0.00 C ATOM 36 CG TYR A 3 1.068 -9.252 0.214 1.00 0.00 C ATOM 37 CD1 TYR A 3 1.025 -10.639 0.194 1.00 0.00 C ATOM 38 CD2 TYR A 3 0.007 -8.569 0.791 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.046 -11.328 0.733 1.00 0.00 C ATOM 40 CE2 TYR A 3 -1.067 -9.248 1.334 1.00 0.00 C ATOM 41 CZ TYR A 3 -1.089 -10.627 1.301 1.00 0.00 C ATOM 42 OH TYR A 3 -2.157 -11.307 1.840 1.00 0.00 O ATOM 0 H TYR A 3 4.575 -9.718 -0.421 1.00 0.00 H new ATOM 0 HA TYR A 3 2.159 -9.748 -2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.974 -8.329 0.406 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.880 -7.507 -0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.841 -11.189 -0.250 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.021 -7.489 0.816 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.066 -12.408 0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.884 -8.702 1.782 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.849 -11.859 2.589 1.00 0.00 H new ATOM 52 N LYS A 4 2.657 -7.503 -3.304 1.00 0.00 N ATOM 53 CA LYS A 4 3.104 -6.463 -4.228 1.00 0.00 C ATOM 54 C LYS A 4 2.193 -5.238 -4.159 1.00 0.00 C ATOM 55 O LYS A 4 0.969 -5.363 -4.114 1.00 0.00 O ATOM 56 CB LYS A 4 3.147 -7.004 -5.658 1.00 0.00 C ATOM 57 CG LYS A 4 4.444 -7.722 -5.998 1.00 0.00 C ATOM 58 CD LYS A 4 4.924 -7.374 -7.398 1.00 0.00 C ATOM 59 CE LYS A 4 4.560 -8.460 -8.397 1.00 0.00 C ATOM 60 NZ LYS A 4 4.215 -7.895 -9.732 1.00 0.00 N ATOM 0 H LYS A 4 1.659 -7.709 -3.352 1.00 0.00 H new ATOM 0 HA LYS A 4 4.108 -6.160 -3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.313 -7.690 -5.803 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.005 -6.178 -6.355 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.211 -7.453 -5.272 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.296 -8.799 -5.920 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.482 -6.428 -7.711 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.005 -7.234 -7.389 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.395 -9.152 -8.501 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.715 -9.035 -8.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.973 -8.668 -10.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.402 -7.254 -9.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.029 -7.368 -10.107 1.00 0.00 H new ATOM 74 N LEU A 5 2.802 -4.055 -4.147 1.00 0.00 N ATOM 75 CA LEU A 5 2.054 -2.802 -4.078 1.00 0.00 C ATOM 76 C LEU A 5 2.321 -1.922 -5.278 1.00 0.00 C ATOM 77 O LEU A 5 3.449 -1.829 -5.760 1.00 0.00 O ATOM 78 CB LEU A 5 2.436 -1.980 -2.846 1.00 0.00 C ATOM 79 CG LEU A 5 1.522 -0.778 -2.569 1.00 0.00 C ATOM 80 CD1 LEU A 5 0.058 -1.180 -2.626 1.00 0.00 C ATOM 81 CD2 LEU A 5 1.855 -0.142 -1.228 1.00 0.00 C ATOM 0 H LEU A 5 3.815 -3.938 -4.184 1.00 0.00 H new ATOM 0 HA LEU A 5 1.005 -3.095 -4.038 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.429 -2.633 -1.974 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.458 -1.622 -2.968 1.00 0.00 H new ATOM 0 HG LEU A 5 1.698 -0.038 -3.350 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.566 -0.309 -2.426 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.173 -1.573 -3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.138 -1.947 -1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.194 0.707 -1.054 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.719 -0.876 -0.434 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.890 0.199 -1.234 1.00 0.00 H new ATOM 93 N ILE A 6 1.286 -1.227 -5.712 1.00 0.00 N ATOM 94 CA ILE A 6 1.417 -0.295 -6.805 1.00 0.00 C ATOM 95 C ILE A 6 0.650 0.978 -6.472 1.00 0.00 C ATOM 96 O ILE A 6 -0.569 0.952 -6.305 1.00 0.00 O ATOM 97 CB ILE A 6 0.902 -0.882 -8.133 1.00 0.00 C ATOM 98 CG1 ILE A 6 1.546 -2.244 -8.398 1.00 0.00 C ATOM 99 CG2 ILE A 6 1.185 0.076 -9.281 1.00 0.00 C ATOM 100 CD1 ILE A 6 3.049 -2.182 -8.555 1.00 0.00 C ATOM 0 H ILE A 6 0.346 -1.294 -5.321 1.00 0.00 H new ATOM 0 HA ILE A 6 2.477 -0.077 -6.936 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.177 -1.020 -8.058 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.302 -2.918 -7.577 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.112 -2.672 -9.301 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.815 -0.353 -10.212 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.683 1.026 -9.095 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.259 0.242 -9.360 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.437 -3.184 -8.740 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.301 -1.534 -9.395 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.494 -1.784 -7.643 1.00 0.00 H new ATOM 112 N LEU A 7 1.369 2.088 -6.354 1.00 0.00 N ATOM 113 CA LEU A 7 0.745 3.359 -6.014 1.00 0.00 C ATOM 114 C LEU A 7 0.540 4.222 -7.249 1.00 0.00 C ATOM 115 O LEU A 7 1.450 4.390 -8.062 1.00 0.00 O ATOM 116 CB LEU A 7 1.587 4.111 -4.979 1.00 0.00 C ATOM 117 CG LEU A 7 2.011 3.282 -3.766 1.00 0.00 C ATOM 118 CD1 LEU A 7 3.126 2.315 -4.139 1.00 0.00 C ATOM 119 CD2 LEU A 7 2.450 4.194 -2.630 1.00 0.00 C ATOM 0 H LEU A 7 2.379 2.133 -6.488 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.234 3.144 -5.585 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.482 4.494 -5.470 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.021 4.975 -4.630 1.00 0.00 H new ATOM 0 HG LEU A 7 1.154 2.698 -3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.413 1.735 -3.262 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.777 1.641 -4.921 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.988 2.876 -4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.749 3.590 -1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.293 4.802 -2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.623 4.844 -2.345 1.00 0.00 H new ATOM 131 N ASN A 8 -0.664 4.766 -7.380 1.00 0.00 N ATOM 132 CA ASN A 8 -0.997 5.617 -8.518 1.00 0.00 C ATOM 133 C ASN A 8 -1.625 6.927 -8.055 1.00 0.00 C ATOM 134 O ASN A 8 -2.761 6.952 -7.580 1.00 0.00 O ATOM 135 CB ASN A 8 -1.950 4.884 -9.468 1.00 0.00 C ATOM 136 CG ASN A 8 -1.241 4.342 -10.693 1.00 0.00 C ATOM 137 OD1 ASN A 8 -1.324 3.153 -10.998 1.00 0.00 O ATOM 138 ND2 ASN A 8 -0.536 5.215 -11.403 1.00 0.00 N ATOM 0 H ASN A 8 -1.425 4.634 -6.714 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.074 5.849 -9.049 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.429 4.062 -8.935 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.741 5.565 -9.781 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.036 4.908 -12.238 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.494 6.192 -11.114 1.00 0.00 H new ATOM 145 N LEU A 9 -0.877 8.018 -8.199 1.00 0.00 N ATOM 146 CA LEU A 9 -1.360 9.335 -7.796 1.00 0.00 C ATOM 147 C LEU A 9 -1.472 10.274 -9.000 1.00 0.00 C ATOM 148 O LEU A 9 -2.184 11.276 -8.949 1.00 0.00 O ATOM 149 CB LEU A 9 -0.428 9.943 -6.730 1.00 0.00 C ATOM 150 CG LEU A 9 0.781 10.711 -7.276 1.00 0.00 C ATOM 151 CD1 LEU A 9 1.566 11.348 -6.141 1.00 0.00 C ATOM 152 CD2 LEU A 9 1.676 9.789 -8.090 1.00 0.00 C ATOM 0 H LEU A 9 0.065 8.016 -8.591 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.355 9.213 -7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.012 10.616 -6.103 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.067 9.140 -6.087 1.00 0.00 H new ATOM 0 HG LEU A 9 0.417 11.503 -7.930 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.420 11.889 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.923 12.041 -5.598 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.918 10.572 -5.462 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.529 10.352 -8.469 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.031 8.975 -7.458 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.111 9.379 -8.927 1.00 0.00 H new ATOM 213 N LYS A 13 4.369 5.313 -11.250 1.00 0.00 N ATOM 214 CA LYS A 13 3.875 4.256 -10.383 1.00 0.00 C ATOM 215 C LYS A 13 4.961 3.791 -9.418 1.00 0.00 C ATOM 216 O LYS A 13 6.087 3.503 -9.823 1.00 0.00 O ATOM 217 CB LYS A 13 3.373 3.062 -11.218 1.00 0.00 C ATOM 218 CG LYS A 13 4.448 2.469 -12.115 1.00 0.00 C ATOM 219 CD LYS A 13 3.966 2.327 -13.555 1.00 0.00 C ATOM 220 CE LYS A 13 3.400 0.941 -13.814 1.00 0.00 C ATOM 221 NZ LYS A 13 4.470 -0.061 -14.064 1.00 0.00 N ATOM 0 HA LYS A 13 3.044 4.659 -9.804 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.000 2.288 -10.547 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.532 3.384 -11.832 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.334 3.103 -12.089 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.743 1.492 -11.732 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.203 3.078 -13.761 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.794 2.518 -14.238 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.803 0.628 -12.958 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.730 0.978 -14.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.040 -0.992 -14.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.024 0.224 -14.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.095 -0.116 -13.234 1.00 0.00 H new ATOM 235 N GLU A 14 4.611 3.716 -8.139 1.00 0.00 N ATOM 236 CA GLU A 14 5.549 3.281 -7.110 1.00 0.00 C ATOM 237 C GLU A 14 5.328 1.807 -6.779 1.00 0.00 C ATOM 238 O GLU A 14 4.250 1.266 -7.020 1.00 0.00 O ATOM 239 CB GLU A 14 5.393 4.135 -5.847 1.00 0.00 C ATOM 240 CG GLU A 14 6.506 5.153 -5.664 1.00 0.00 C ATOM 241 CD GLU A 14 7.854 4.505 -5.415 1.00 0.00 C ATOM 242 OE1 GLU A 14 8.011 3.312 -5.754 1.00 0.00 O ATOM 243 OE2 GLU A 14 8.753 5.189 -4.883 1.00 0.00 O ATOM 0 H GLU A 14 3.682 3.951 -7.789 1.00 0.00 H new ATOM 0 HA GLU A 14 6.562 3.406 -7.492 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.437 4.657 -5.886 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.363 3.480 -4.976 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.568 5.782 -6.552 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.261 5.807 -4.827 1.00 0.00 H new ATOM 250 N GLU A 15 6.355 1.157 -6.242 1.00 0.00 N ATOM 251 CA GLU A 15 6.262 -0.259 -5.900 1.00 0.00 C ATOM 252 C GLU A 15 6.513 -0.502 -4.413 1.00 0.00 C ATOM 253 O GLU A 15 7.105 0.329 -3.724 1.00 0.00 O ATOM 254 CB GLU A 15 7.259 -1.069 -6.732 1.00 0.00 C ATOM 255 CG GLU A 15 7.282 -0.680 -8.202 1.00 0.00 C ATOM 256 CD GLU A 15 7.564 -1.860 -9.112 1.00 0.00 C ATOM 257 OE1 GLU A 15 6.861 -2.885 -8.990 1.00 0.00 O ATOM 258 OE2 GLU A 15 8.483 -1.761 -9.939 1.00 0.00 O ATOM 0 H GLU A 15 7.257 1.585 -6.035 1.00 0.00 H new ATOM 0 HA GLU A 15 5.246 -0.584 -6.126 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.258 -0.939 -6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.014 -2.128 -6.649 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.323 -0.238 -8.472 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.042 0.086 -8.360 1.00 0.00 H new ATOM 265 N ALA A 16 6.066 -1.661 -3.936 1.00 0.00 N ATOM 266 CA ALA A 16 6.236 -2.055 -2.547 1.00 0.00 C ATOM 267 C ALA A 16 5.920 -3.535 -2.399 1.00 0.00 C ATOM 268 O ALA A 16 5.019 -4.053 -3.054 1.00 0.00 O ATOM 269 CB ALA A 16 5.330 -1.223 -1.631 1.00 0.00 C ATOM 0 H ALA A 16 5.576 -2.351 -4.505 1.00 0.00 H new ATOM 0 HA ALA A 16 7.270 -1.875 -2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.474 -1.535 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.583 -0.167 -1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.288 -1.375 -1.914 1.00 0.00 H new ATOM 275 N ILE A 17 6.664 -4.216 -1.549 1.00 0.00 N ATOM 276 CA ILE A 17 6.451 -5.643 -1.333 1.00 0.00 C ATOM 277 C ILE A 17 6.574 -6.014 0.132 1.00 0.00 C ATOM 278 O ILE A 17 7.395 -5.458 0.860 1.00 0.00 O ATOM 279 CB ILE A 17 7.443 -6.501 -2.135 1.00 0.00 C ATOM 280 CG1 ILE A 17 8.836 -5.868 -2.122 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.951 -6.694 -3.562 1.00 0.00 C ATOM 282 CD1 ILE A 17 9.895 -6.724 -2.784 1.00 0.00 C ATOM 0 H ILE A 17 7.420 -3.811 -0.996 1.00 0.00 H new ATOM 0 HA ILE A 17 5.437 -5.847 -1.678 1.00 0.00 H new ATOM 0 HB ILE A 17 7.511 -7.481 -1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.792 -4.903 -2.627 1.00 0.00 H new ATOM 0 HG13 ILE A 17 9.129 -5.675 -1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.666 -7.304 -4.114 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.982 -7.194 -3.548 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.851 -5.723 -4.047 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.857 -6.213 -2.738 1.00 0.00 H new ATOM 0 HD12 ILE A 17 9.967 -7.680 -2.265 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.625 -6.896 -3.826 1.00 0.00 H new ATOM 294 N LYS A 18 5.746 -6.959 0.557 1.00 0.00 N ATOM 295 CA LYS A 18 5.757 -7.408 1.942 1.00 0.00 C ATOM 296 C LYS A 18 5.513 -8.910 2.040 1.00 0.00 C ATOM 297 O LYS A 18 4.558 -9.435 1.467 1.00 0.00 O ATOM 298 CB LYS A 18 4.699 -6.645 2.737 1.00 0.00 C ATOM 299 CG LYS A 18 4.660 -5.166 2.404 1.00 0.00 C ATOM 300 CD LYS A 18 5.861 -4.419 2.973 1.00 0.00 C ATOM 301 CE LYS A 18 6.141 -3.145 2.193 1.00 0.00 C ATOM 302 NZ LYS A 18 7.221 -2.335 2.820 1.00 0.00 N ATOM 0 H LYS A 18 5.061 -7.428 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 18 6.742 -7.205 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.720 -7.082 2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.895 -6.767 3.802 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.634 -5.039 1.322 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.742 -4.730 2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.677 -4.174 4.019 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.739 -5.064 2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.425 -3.400 1.172 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.230 -2.550 2.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.381 -1.475 2.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.940 -2.070 3.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.098 -2.893 2.856 1.00 0.00 H new ATOM 316 N GLU A 19 6.383 -9.597 2.773 1.00 0.00 N ATOM 317 CA GLU A 19 6.262 -11.032 2.952 1.00 0.00 C ATOM 318 C GLU A 19 5.607 -11.364 4.288 1.00 0.00 C ATOM 319 O GLU A 19 6.212 -11.195 5.346 1.00 0.00 O ATOM 320 CB GLU A 19 7.641 -11.695 2.872 1.00 0.00 C ATOM 321 CG GLU A 19 8.044 -12.096 1.461 1.00 0.00 C ATOM 322 CD GLU A 19 8.758 -13.436 1.415 1.00 0.00 C ATOM 323 OE1 GLU A 19 9.387 -13.806 2.429 1.00 0.00 O ATOM 324 OE2 GLU A 19 8.686 -14.105 0.369 1.00 0.00 O ATOM 0 H GLU A 19 7.180 -9.178 3.252 1.00 0.00 H new ATOM 0 HA GLU A 19 5.630 -11.418 2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.388 -11.010 3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.646 -12.580 3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.155 -12.141 0.832 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.693 -11.328 1.041 1.00 0.00 H new ATOM 331 N ALA A 20 4.366 -11.834 4.234 1.00 0.00 N ATOM 332 CA ALA A 20 3.627 -12.182 5.441 1.00 0.00 C ATOM 333 C ALA A 20 2.712 -13.378 5.198 1.00 0.00 C ATOM 334 O ALA A 20 2.633 -13.902 4.084 1.00 0.00 O ATOM 335 CB ALA A 20 2.824 -10.996 5.930 1.00 0.00 C ATOM 0 H ALA A 20 3.851 -11.983 3.367 1.00 0.00 H new ATOM 0 HA ALA A 20 4.349 -12.458 6.210 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.278 -11.273 6.832 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.497 -10.168 6.153 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.118 -10.692 5.158 1.00 0.00 H new ATOM 341 N VAL A 21 2.023 -13.812 6.249 1.00 0.00 N ATOM 342 CA VAL A 21 1.111 -14.946 6.151 1.00 0.00 C ATOM 343 C VAL A 21 -0.311 -14.479 5.849 1.00 0.00 C ATOM 344 O VAL A 21 -1.083 -15.198 5.211 1.00 0.00 O ATOM 345 CB VAL A 21 1.109 -15.779 7.448 1.00 0.00 C ATOM 346 CG1 VAL A 21 0.611 -14.946 8.622 1.00 0.00 C ATOM 347 CG2 VAL A 21 0.263 -17.030 7.280 1.00 0.00 C ATOM 0 H VAL A 21 2.079 -13.395 7.178 1.00 0.00 H new ATOM 0 HA VAL A 21 1.465 -15.572 5.332 1.00 0.00 H new ATOM 0 HB VAL A 21 2.134 -16.086 7.658 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.618 -15.553 9.527 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.263 -14.083 8.759 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.405 -14.605 8.421 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.275 -17.604 8.206 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.762 -16.747 7.041 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.669 -17.638 6.471 1.00 0.00 H new ATOM 357 N ASP A 22 -0.645 -13.287 6.312 1.00 0.00 N ATOM 358 CA ASP A 22 -1.968 -12.726 6.095 1.00 0.00 C ATOM 359 C ASP A 22 -1.912 -11.616 5.044 1.00 0.00 C ATOM 360 O ASP A 22 -1.085 -11.657 4.133 1.00 0.00 O ATOM 361 CB ASP A 22 -2.531 -12.197 7.418 1.00 0.00 C ATOM 362 CG ASP A 22 -4.024 -12.429 7.545 1.00 0.00 C ATOM 363 OD1 ASP A 22 -4.551 -13.312 6.835 1.00 0.00 O ATOM 364 OD2 ASP A 22 -4.667 -11.728 8.355 1.00 0.00 O ATOM 0 H ASP A 22 -0.015 -12.686 6.843 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.630 -13.508 5.723 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.019 -12.683 8.248 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.324 -11.130 7.497 1.00 0.00 H new ATOM 369 N ALA A 23 -2.792 -10.630 5.172 1.00 0.00 N ATOM 370 CA ALA A 23 -2.836 -9.518 4.231 1.00 0.00 C ATOM 371 C ALA A 23 -2.866 -8.178 4.958 1.00 0.00 C ATOM 372 O ALA A 23 -2.212 -7.220 4.543 1.00 0.00 O ATOM 373 CB ALA A 23 -4.044 -9.650 3.316 1.00 0.00 C ATOM 0 H ALA A 23 -3.485 -10.578 5.919 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.929 -9.552 3.628 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.065 -8.813 2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.979 -10.585 2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.955 -9.647 3.914 1.00 0.00 H new ATOM 379 N GLY A 24 -3.630 -8.115 6.045 1.00 0.00 N ATOM 380 CA GLY A 24 -3.730 -6.888 6.812 1.00 0.00 C ATOM 381 C GLY A 24 -2.372 -6.324 7.192 1.00 0.00 C ATOM 382 O GLY A 24 -2.220 -5.118 7.392 1.00 0.00 O ATOM 0 H GLY A 24 -4.181 -8.893 6.408 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.278 -6.145 6.232 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.307 -7.076 7.717 1.00 0.00 H new ATOM 386 N ILE A 25 -1.380 -7.200 7.289 1.00 0.00 N ATOM 387 CA ILE A 25 -0.031 -6.783 7.644 1.00 0.00 C ATOM 388 C ILE A 25 0.601 -5.974 6.515 1.00 0.00 C ATOM 389 O ILE A 25 1.249 -4.950 6.754 1.00 0.00 O ATOM 390 CB ILE A 25 0.864 -8.002 7.977 1.00 0.00 C ATOM 391 CG1 ILE A 25 0.437 -8.633 9.305 1.00 0.00 C ATOM 392 CG2 ILE A 25 2.333 -7.600 8.033 1.00 0.00 C ATOM 393 CD1 ILE A 25 0.408 -7.655 10.459 1.00 0.00 C ATOM 0 H ILE A 25 -1.485 -8.202 7.127 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.107 -6.155 8.532 1.00 0.00 H new ATOM 0 HB ILE A 25 0.741 -8.738 7.183 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.554 -9.072 9.187 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.120 -9.447 9.547 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.941 -8.474 8.269 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.637 -7.196 7.067 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.474 -6.842 8.803 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.097 -8.172 11.367 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.403 -7.234 10.604 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.297 -6.853 10.239 1.00 0.00 H new ATOM 405 N ALA A 26 0.417 -6.436 5.283 1.00 0.00 N ATOM 406 CA ALA A 26 0.983 -5.747 4.134 1.00 0.00 C ATOM 407 C ALA A 26 0.357 -4.374 3.941 1.00 0.00 C ATOM 408 O ALA A 26 1.066 -3.400 3.695 1.00 0.00 O ATOM 409 CB ALA A 26 0.836 -6.570 2.870 1.00 0.00 C ATOM 0 H ALA A 26 -0.115 -7.277 5.058 1.00 0.00 H new ATOM 0 HA ALA A 26 2.045 -5.612 4.336 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.269 -6.027 2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.354 -7.521 2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.221 -6.755 2.677 1.00 0.00 H new ATOM 415 N GLU A 27 -0.968 -4.287 4.053 1.00 0.00 N ATOM 416 CA GLU A 27 -1.640 -2.998 3.882 1.00 0.00 C ATOM 417 C GLU A 27 -1.081 -1.995 4.882 1.00 0.00 C ATOM 418 O GLU A 27 -0.992 -0.802 4.594 1.00 0.00 O ATOM 419 CB GLU A 27 -3.161 -3.101 4.043 1.00 0.00 C ATOM 420 CG GLU A 27 -3.589 -3.611 5.399 1.00 0.00 C ATOM 421 CD GLU A 27 -5.057 -3.987 5.446 1.00 0.00 C ATOM 422 OE1 GLU A 27 -5.477 -4.841 4.638 1.00 0.00 O ATOM 423 OE2 GLU A 27 -5.787 -3.426 6.290 1.00 0.00 O ATOM 0 H GLU A 27 -1.586 -5.073 4.256 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.448 -2.663 2.863 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.604 -2.119 3.876 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.556 -3.763 3.273 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.987 -4.481 5.662 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.390 -2.846 6.150 1.00 0.00 H new ATOM 430 N LYS A 28 -0.681 -2.494 6.052 1.00 0.00 N ATOM 431 CA LYS A 28 -0.104 -1.638 7.081 1.00 0.00 C ATOM 432 C LYS A 28 1.201 -1.039 6.582 1.00 0.00 C ATOM 433 O LYS A 28 1.505 0.120 6.852 1.00 0.00 O ATOM 434 CB LYS A 28 0.142 -2.425 8.367 1.00 0.00 C ATOM 435 CG LYS A 28 -1.137 -2.854 9.057 1.00 0.00 C ATOM 436 CD LYS A 28 -0.875 -3.915 10.114 1.00 0.00 C ATOM 437 CE LYS A 28 -2.133 -4.707 10.431 1.00 0.00 C ATOM 438 NZ LYS A 28 -2.924 -4.080 11.527 1.00 0.00 N ATOM 0 H LYS A 28 -0.746 -3.479 6.307 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.810 -0.836 7.299 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.737 -3.309 8.137 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.730 -1.815 9.052 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.609 -1.988 9.520 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.837 -3.242 8.317 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.095 -4.592 9.766 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.503 -3.441 11.023 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.750 -4.782 9.535 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.860 -5.723 10.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.773 -4.651 11.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.345 -4.031 12.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.207 -3.120 11.245 1.00 0.00 H new ATOM 452 N TYR A 29 1.960 -1.838 5.840 1.00 0.00 N ATOM 453 CA TYR A 29 3.233 -1.377 5.281 1.00 0.00 C ATOM 454 C TYR A 29 3.013 -0.620 4.006 1.00 0.00 C ATOM 455 O TYR A 29 3.693 0.363 3.708 1.00 0.00 O ATOM 456 CB TYR A 29 4.155 -2.541 4.971 1.00 0.00 C ATOM 457 CG TYR A 29 5.200 -2.710 6.045 1.00 0.00 C ATOM 458 CD1 TYR A 29 5.842 -1.587 6.540 1.00 0.00 C ATOM 459 CD2 TYR A 29 5.540 -3.949 6.569 1.00 0.00 C ATOM 460 CE1 TYR A 29 6.790 -1.676 7.520 1.00 0.00 C ATOM 461 CE2 TYR A 29 6.496 -4.054 7.560 1.00 0.00 C ATOM 462 CZ TYR A 29 7.119 -2.913 8.034 1.00 0.00 C ATOM 463 OH TYR A 29 8.073 -3.013 9.022 1.00 0.00 O ATOM 0 H TYR A 29 1.721 -2.803 5.611 1.00 0.00 H new ATOM 0 HA TYR A 29 3.689 -0.733 6.033 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.571 -3.457 4.881 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.641 -2.377 4.009 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.587 -0.616 6.141 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.053 -4.839 6.199 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.277 -0.786 7.889 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.756 -5.022 7.963 1.00 0.00 H new ATOM 0 HH TYR A 29 8.186 -3.953 9.274 1.00 0.00 H new ATOM 473 N PHE A 30 2.046 -1.090 3.269 1.00 0.00 N ATOM 474 CA PHE A 30 1.684 -0.495 2.021 1.00 0.00 C ATOM 475 C PHE A 30 1.195 0.907 2.309 1.00 0.00 C ATOM 476 O PHE A 30 1.551 1.863 1.623 1.00 0.00 O ATOM 477 CB PHE A 30 0.611 -1.361 1.365 1.00 0.00 C ATOM 478 CG PHE A 30 1.116 -2.708 0.895 1.00 0.00 C ATOM 479 CD1 PHE A 30 2.463 -2.955 0.686 1.00 0.00 C ATOM 480 CD2 PHE A 30 0.224 -3.709 0.615 1.00 0.00 C ATOM 481 CE1 PHE A 30 2.896 -4.171 0.209 1.00 0.00 C ATOM 482 CE2 PHE A 30 0.645 -4.930 0.125 1.00 0.00 C ATOM 483 CZ PHE A 30 1.987 -5.156 -0.081 1.00 0.00 C ATOM 0 H PHE A 30 1.485 -1.903 3.523 1.00 0.00 H new ATOM 0 HA PHE A 30 2.525 -0.433 1.331 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.202 -1.516 2.075 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.193 -0.823 0.514 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.185 -2.181 0.901 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.830 -3.540 0.781 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.951 -4.350 0.063 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.076 -5.704 -0.095 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.323 -6.106 -0.470 1.00 0.00 H new ATOM 493 N LYS A 31 0.425 1.021 3.386 1.00 0.00 N ATOM 494 CA LYS A 31 -0.060 2.306 3.834 1.00 0.00 C ATOM 495 C LYS A 31 1.069 3.014 4.578 1.00 0.00 C ATOM 496 O LYS A 31 1.077 4.238 4.695 1.00 0.00 O ATOM 497 CB LYS A 31 -1.297 2.153 4.730 1.00 0.00 C ATOM 498 CG LYS A 31 -0.998 1.599 6.115 1.00 0.00 C ATOM 499 CD LYS A 31 -2.268 1.156 6.824 1.00 0.00 C ATOM 500 CE LYS A 31 -3.211 2.326 7.066 1.00 0.00 C ATOM 501 NZ LYS A 31 -4.603 2.015 6.637 1.00 0.00 N ATOM 0 H LYS A 31 0.127 0.233 3.961 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.365 2.900 2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.778 3.125 4.836 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.012 1.496 4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.314 0.755 6.030 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.494 2.359 6.711 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.774 0.398 6.226 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.011 0.692 7.776 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.206 2.583 8.125 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.851 3.201 6.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.214 2.837 6.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.612 1.795 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.956 1.196 7.172 1.00 0.00 H new ATOM 515 N LEU A 32 2.045 2.225 5.059 1.00 0.00 N ATOM 516 CA LEU A 32 3.192 2.790 5.761 1.00 0.00 C ATOM 517 C LEU A 32 4.038 3.601 4.784 1.00 0.00 C ATOM 518 O LEU A 32 4.436 4.730 5.079 1.00 0.00 O ATOM 519 CB LEU A 32 4.034 1.696 6.439 1.00 0.00 C ATOM 520 CG LEU A 32 4.829 2.162 7.658 1.00 0.00 C ATOM 521 CD1 LEU A 32 5.487 3.497 7.371 1.00 0.00 C ATOM 522 CD2 LEU A 32 3.925 2.259 8.879 1.00 0.00 C ATOM 0 H LEU A 32 2.057 1.209 4.973 1.00 0.00 H new ATOM 0 HA LEU A 32 2.826 3.447 6.550 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.373 0.884 6.743 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.728 1.285 5.706 1.00 0.00 H new ATOM 0 HG LEU A 32 5.608 1.429 7.870 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.051 3.820 8.246 1.00 0.00 H new ATOM 0 HD12 LEU A 32 6.162 3.395 6.521 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.722 4.237 7.139 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.508 2.592 9.738 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.125 2.974 8.684 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.494 1.281 9.091 1.00 0.00 H new ATOM 534 N ILE A 33 4.288 3.034 3.604 1.00 0.00 N ATOM 535 CA ILE A 33 5.060 3.722 2.586 1.00 0.00 C ATOM 536 C ILE A 33 4.156 4.591 1.719 1.00 0.00 C ATOM 537 O ILE A 33 4.557 5.664 1.278 1.00 0.00 O ATOM 538 CB ILE A 33 5.840 2.744 1.685 1.00 0.00 C ATOM 539 CG1 ILE A 33 6.708 3.513 0.683 1.00 0.00 C ATOM 540 CG2 ILE A 33 4.881 1.810 0.959 1.00 0.00 C ATOM 541 CD1 ILE A 33 7.395 4.729 1.275 1.00 0.00 C ATOM 0 H ILE A 33 3.966 2.104 3.336 1.00 0.00 H new ATOM 0 HA ILE A 33 5.780 4.349 3.112 1.00 0.00 H new ATOM 0 HB ILE A 33 6.496 2.142 2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.465 2.840 0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.086 3.830 -0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.448 1.126 0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.307 1.239 1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.201 2.396 0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.991 5.221 0.506 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.644 5.423 1.652 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.045 4.418 2.093 1.00 0.00 H new ATOM 553 N ALA A 34 2.927 4.134 1.484 1.00 0.00 N ATOM 554 CA ALA A 34 1.985 4.901 0.681 1.00 0.00 C ATOM 555 C ALA A 34 1.754 6.267 1.315 1.00 0.00 C ATOM 556 O ALA A 34 1.520 7.257 0.622 1.00 0.00 O ATOM 557 CB ALA A 34 0.671 4.152 0.532 1.00 0.00 C ATOM 0 H ALA A 34 2.566 3.247 1.835 1.00 0.00 H new ATOM 0 HA ALA A 34 2.408 5.042 -0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.018 4.743 -0.071 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.851 3.194 0.044 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.236 3.981 1.517 1.00 0.00 H new ATOM 563 N ASN A 35 1.844 6.311 2.642 1.00 0.00 N ATOM 564 CA ASN A 35 1.668 7.552 3.380 1.00 0.00 C ATOM 565 C ASN A 35 2.983 8.320 3.424 1.00 0.00 C ATOM 566 O ASN A 35 2.998 9.551 3.403 1.00 0.00 O ATOM 567 CB ASN A 35 1.180 7.265 4.801 1.00 0.00 C ATOM 568 CG ASN A 35 0.557 8.484 5.455 1.00 0.00 C ATOM 569 OD1 ASN A 35 1.248 9.288 6.080 1.00 0.00 O ATOM 570 ND2 ASN A 35 -0.755 8.625 5.312 1.00 0.00 N ATOM 0 H ASN A 35 2.038 5.498 3.226 1.00 0.00 H new ATOM 0 HA ASN A 35 0.918 8.158 2.872 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.449 6.456 4.775 1.00 0.00 H new ATOM 0 HB3 ASN A 35 2.017 6.919 5.407 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.230 9.425 5.729 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.288 7.933 4.785 1.00 0.00 H new ATOM 577 N ALA A 36 4.089 7.580 3.472 1.00 0.00 N ATOM 578 CA ALA A 36 5.413 8.187 3.504 1.00 0.00 C ATOM 579 C ALA A 36 5.810 8.693 2.119 1.00 0.00 C ATOM 580 O ALA A 36 6.546 9.671 1.990 1.00 0.00 O ATOM 581 CB ALA A 36 6.439 7.190 4.021 1.00 0.00 C ATOM 0 H ALA A 36 4.092 6.560 3.489 1.00 0.00 H new ATOM 0 HA ALA A 36 5.383 9.040 4.182 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.423 7.657 4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.167 6.878 5.029 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.463 6.320 3.365 1.00 0.00 H new ATOM 587 N LYS A 37 5.307 8.021 1.085 1.00 0.00 N ATOM 588 CA LYS A 37 5.602 8.406 -0.294 1.00 0.00 C ATOM 589 C LYS A 37 4.518 9.333 -0.841 1.00 0.00 C ATOM 590 O LYS A 37 4.804 10.439 -1.300 1.00 0.00 O ATOM 591 CB LYS A 37 5.734 7.181 -1.210 1.00 0.00 C ATOM 592 CG LYS A 37 7.080 6.485 -1.102 1.00 0.00 C ATOM 593 CD LYS A 37 7.977 6.810 -2.287 1.00 0.00 C ATOM 594 CE LYS A 37 9.006 7.873 -1.935 1.00 0.00 C ATOM 595 NZ LYS A 37 10.355 7.285 -1.707 1.00 0.00 N ATOM 0 H LYS A 37 4.695 7.210 1.175 1.00 0.00 H new ATOM 0 HA LYS A 37 6.557 8.932 -0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.945 6.469 -0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.576 7.491 -2.243 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.573 6.787 -0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.929 5.407 -1.045 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.487 5.905 -2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.367 7.155 -3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.061 8.606 -2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.686 8.406 -1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.028 8.042 -1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.309 6.604 -0.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.672 6.798 -2.570 1.00 0.00 H new ATOM 609 N THR A 38 3.272 8.867 -0.792 1.00 0.00 N ATOM 610 CA THR A 38 2.138 9.644 -1.284 1.00 0.00 C ATOM 611 C THR A 38 1.241 10.090 -0.130 1.00 0.00 C ATOM 612 O THR A 38 1.667 10.113 1.024 1.00 0.00 O ATOM 613 CB THR A 38 1.333 8.818 -2.291 1.00 0.00 C ATOM 614 OG1 THR A 38 2.116 7.757 -2.811 1.00 0.00 O ATOM 615 CG2 THR A 38 0.827 9.630 -3.463 1.00 0.00 C ATOM 0 H THR A 38 3.022 7.953 -0.415 1.00 0.00 H new ATOM 0 HA THR A 38 2.522 10.535 -1.780 1.00 0.00 H new ATOM 0 HB THR A 38 0.476 8.440 -1.733 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.583 7.240 -3.451 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.265 8.984 -4.138 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.178 10.427 -3.100 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.672 10.064 -3.997 1.00 0.00 H new ATOM 623 N VAL A 39 -0.004 10.446 -0.447 1.00 0.00 N ATOM 624 CA VAL A 39 -0.952 10.890 0.572 1.00 0.00 C ATOM 625 C VAL A 39 -2.041 9.846 0.817 1.00 0.00 C ATOM 626 O VAL A 39 -2.157 9.312 1.920 1.00 0.00 O ATOM 627 CB VAL A 39 -1.611 12.242 0.207 1.00 0.00 C ATOM 628 CG1 VAL A 39 -0.868 13.391 0.873 1.00 0.00 C ATOM 629 CG2 VAL A 39 -1.665 12.446 -1.302 1.00 0.00 C ATOM 0 H VAL A 39 -0.377 10.435 -1.396 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.373 11.024 1.486 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.636 12.224 0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.344 14.335 0.607 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.896 13.264 1.955 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.168 13.399 0.535 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.134 13.405 -1.523 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.653 12.435 -1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.247 11.644 -1.757 1.00 0.00 H new ATOM 639 N GLU A 40 -2.841 9.558 -0.208 1.00 0.00 N ATOM 640 CA GLU A 40 -3.909 8.585 -0.085 1.00 0.00 C ATOM 641 C GLU A 40 -4.553 8.319 -1.445 1.00 0.00 C ATOM 642 O GLU A 40 -3.953 8.572 -2.491 1.00 0.00 O ATOM 643 CB GLU A 40 -4.957 9.080 0.918 1.00 0.00 C ATOM 644 CG GLU A 40 -5.381 8.023 1.924 1.00 0.00 C ATOM 645 CD GLU A 40 -6.193 8.599 3.067 1.00 0.00 C ATOM 646 OE1 GLU A 40 -7.068 9.450 2.804 1.00 0.00 O ATOM 647 OE2 GLU A 40 -5.954 8.198 4.225 1.00 0.00 O ATOM 0 H GLU A 40 -2.765 9.988 -1.130 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.488 7.649 0.281 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.557 9.941 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.836 9.424 0.373 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.968 7.258 1.416 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.494 7.531 2.325 1.00 0.00 H new ATOM 654 N GLY A 41 -5.771 7.801 -1.417 1.00 0.00 N ATOM 655 CA GLY A 41 -6.490 7.492 -2.646 1.00 0.00 C ATOM 656 C GLY A 41 -7.388 6.280 -2.486 1.00 0.00 C ATOM 657 O GLY A 41 -7.631 5.829 -1.367 1.00 0.00 O ATOM 0 H GLY A 41 -6.282 7.586 -0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.090 8.352 -2.941 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -5.775 7.311 -3.449 1.00 0.00 H new ATOM 661 N VAL A 42 -7.874 5.740 -3.600 1.00 0.00 N ATOM 662 CA VAL A 42 -8.735 4.562 -3.554 1.00 0.00 C ATOM 663 C VAL A 42 -7.897 3.307 -3.347 1.00 0.00 C ATOM 664 O VAL A 42 -7.215 2.841 -4.260 1.00 0.00 O ATOM 665 CB VAL A 42 -9.581 4.411 -4.834 1.00 0.00 C ATOM 666 CG1 VAL A 42 -10.762 5.368 -4.809 1.00 0.00 C ATOM 667 CG2 VAL A 42 -8.732 4.636 -6.076 1.00 0.00 C ATOM 0 H VAL A 42 -7.689 6.095 -4.538 1.00 0.00 H new ATOM 0 HA VAL A 42 -9.418 4.695 -2.715 1.00 0.00 H new ATOM 0 HB VAL A 42 -9.965 3.392 -4.869 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.348 5.247 -5.720 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.388 5.151 -3.944 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.398 6.393 -4.745 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.352 4.524 -6.966 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.311 5.641 -6.052 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.924 3.904 -6.102 1.00 0.00 H new ATOM 677 N TRP A 43 -7.933 2.783 -2.129 1.00 0.00 N ATOM 678 CA TRP A 43 -7.168 1.612 -1.766 1.00 0.00 C ATOM 679 C TRP A 43 -7.889 0.321 -2.152 1.00 0.00 C ATOM 680 O TRP A 43 -9.068 0.141 -1.851 1.00 0.00 O ATOM 681 CB TRP A 43 -6.926 1.661 -0.264 1.00 0.00 C ATOM 682 CG TRP A 43 -5.613 2.289 0.110 1.00 0.00 C ATOM 683 CD1 TRP A 43 -5.372 3.626 0.287 1.00 0.00 C ATOM 684 CD2 TRP A 43 -4.360 1.624 0.344 1.00 0.00 C ATOM 685 NE1 TRP A 43 -4.056 3.829 0.614 1.00 0.00 N ATOM 686 CE2 TRP A 43 -3.416 2.622 0.659 1.00 0.00 C ATOM 687 CE3 TRP A 43 -3.934 0.289 0.324 1.00 0.00 C ATOM 688 CZ2 TRP A 43 -2.089 2.325 0.946 1.00 0.00 C ATOM 689 CZ3 TRP A 43 -2.612 0.013 0.611 1.00 0.00 C ATOM 690 CH2 TRP A 43 -1.711 1.024 0.917 1.00 0.00 C ATOM 0 H TRP A 43 -8.496 3.163 -1.368 1.00 0.00 H new ATOM 0 HA TRP A 43 -6.222 1.615 -2.308 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -7.734 2.219 0.209 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -6.962 0.647 0.135 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -6.111 4.407 0.184 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.624 4.735 0.795 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.625 -0.507 0.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.382 3.106 1.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.271 -1.012 0.597 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.685 0.768 1.137 1.00 0.00 H new ATOM 701 N THR A 44 -7.163 -0.574 -2.819 1.00 0.00 N ATOM 702 CA THR A 44 -7.722 -1.852 -3.248 1.00 0.00 C ATOM 703 C THR A 44 -6.655 -2.944 -3.223 1.00 0.00 C ATOM 704 O THR A 44 -5.463 -2.662 -3.349 1.00 0.00 O ATOM 705 CB THR A 44 -8.310 -1.730 -4.654 1.00 0.00 C ATOM 706 OG1 THR A 44 -7.539 -0.845 -5.446 1.00 0.00 O ATOM 707 CG2 THR A 44 -9.738 -1.227 -4.663 1.00 0.00 C ATOM 0 H THR A 44 -6.185 -0.436 -3.074 1.00 0.00 H new ATOM 0 HA THR A 44 -8.516 -2.126 -2.554 1.00 0.00 H new ATOM 0 HB THR A 44 -8.294 -2.741 -5.062 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.650 -0.739 -5.047 1.00 0.00 H new ATOM 0 HG21 THR A 44 -10.095 -1.164 -5.691 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.370 -1.915 -4.101 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.779 -0.240 -4.203 1.00 0.00 H new ATOM 715 N TYR A 45 -7.089 -4.191 -3.064 1.00 0.00 N ATOM 716 CA TYR A 45 -6.163 -5.323 -3.029 1.00 0.00 C ATOM 717 C TYR A 45 -6.717 -6.507 -3.817 1.00 0.00 C ATOM 718 O TYR A 45 -7.919 -6.772 -3.801 1.00 0.00 O ATOM 719 CB TYR A 45 -5.863 -5.734 -1.577 1.00 0.00 C ATOM 720 CG TYR A 45 -5.290 -7.129 -1.431 1.00 0.00 C ATOM 721 CD1 TYR A 45 -3.956 -7.388 -1.722 1.00 0.00 C ATOM 722 CD2 TYR A 45 -6.083 -8.183 -0.998 1.00 0.00 C ATOM 723 CE1 TYR A 45 -3.431 -8.659 -1.585 1.00 0.00 C ATOM 724 CE2 TYR A 45 -5.565 -9.456 -0.860 1.00 0.00 C ATOM 725 CZ TYR A 45 -4.239 -9.689 -1.154 1.00 0.00 C ATOM 726 OH TYR A 45 -3.720 -10.956 -1.016 1.00 0.00 O ATOM 0 H TYR A 45 -8.071 -4.445 -2.958 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.231 -5.010 -3.499 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.162 -5.019 -1.146 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -6.783 -5.669 -0.996 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.320 -6.584 -2.060 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.122 -8.005 -0.765 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.392 -8.844 -1.815 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.196 -10.265 -0.523 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.040 -10.956 -0.310 1.00 0.00 H new ATOM 736 N LYS A 46 -5.827 -7.217 -4.506 1.00 0.00 N ATOM 737 CA LYS A 46 -6.218 -8.375 -5.301 1.00 0.00 C ATOM 738 C LYS A 46 -5.680 -9.662 -4.683 1.00 0.00 C ATOM 739 O LYS A 46 -4.525 -9.722 -4.259 1.00 0.00 O ATOM 740 CB LYS A 46 -5.707 -8.233 -6.735 1.00 0.00 C ATOM 741 CG LYS A 46 -6.101 -6.919 -7.393 1.00 0.00 C ATOM 742 CD LYS A 46 -7.338 -7.079 -8.261 1.00 0.00 C ATOM 743 CE LYS A 46 -8.596 -6.652 -7.522 1.00 0.00 C ATOM 744 NZ LYS A 46 -9.747 -6.464 -8.448 1.00 0.00 N ATOM 0 H LYS A 46 -4.829 -7.009 -4.529 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.307 -8.425 -5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.620 -8.319 -6.735 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -6.092 -9.059 -7.333 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.289 -6.168 -6.625 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.274 -6.553 -8.001 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.227 -6.484 -9.167 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.433 -8.119 -8.573 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.850 -7.403 -6.774 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.405 -5.722 -6.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.585 -6.173 -7.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.514 -5.729 -9.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.946 -7.358 -8.940 1.00 0.00 H new ATOM 758 N ASP A 47 -6.524 -10.686 -4.634 1.00 0.00 N ATOM 759 CA ASP A 47 -6.132 -11.973 -4.067 1.00 0.00 C ATOM 760 C ASP A 47 -5.536 -12.882 -5.137 1.00 0.00 C ATOM 761 O ASP A 47 -4.710 -13.743 -4.843 1.00 0.00 O ATOM 762 CB ASP A 47 -7.336 -12.659 -3.417 1.00 0.00 C ATOM 763 CG ASP A 47 -6.969 -13.977 -2.763 1.00 0.00 C ATOM 764 OD1 ASP A 47 -5.911 -14.034 -2.102 1.00 0.00 O ATOM 765 OD2 ASP A 47 -7.740 -14.946 -2.910 1.00 0.00 O ATOM 0 H ASP A 47 -7.483 -10.651 -4.979 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.373 -11.787 -3.307 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.769 -11.994 -2.670 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.103 -12.833 -4.172 1.00 0.00 H new ATOM 770 N GLU A 48 -5.965 -12.681 -6.380 1.00 0.00 N ATOM 771 CA GLU A 48 -5.481 -13.481 -7.502 1.00 0.00 C ATOM 772 C GLU A 48 -3.961 -13.609 -7.472 1.00 0.00 C ATOM 773 O GLU A 48 -3.413 -14.634 -7.887 1.00 0.00 O ATOM 774 CB GLU A 48 -5.924 -12.855 -8.826 1.00 0.00 C ATOM 775 CG GLU A 48 -6.290 -13.878 -9.887 1.00 0.00 C ATOM 776 CD GLU A 48 -6.662 -13.241 -11.210 1.00 0.00 C ATOM 777 OE1 GLU A 48 -7.397 -12.236 -11.198 1.00 0.00 O ATOM 778 OE2 GLU A 48 -6.219 -13.751 -12.262 1.00 0.00 O ATOM 0 H GLU A 48 -6.649 -11.969 -6.636 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.910 -14.479 -7.413 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.783 -12.209 -8.644 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.123 -12.221 -9.205 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.449 -14.555 -10.038 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.125 -14.481 -9.531 1.00 0.00 H new ATOM 785 N ILE A 49 -3.283 -12.578 -6.983 1.00 0.00 N ATOM 786 CA ILE A 49 -1.825 -12.596 -6.904 1.00 0.00 C ATOM 787 C ILE A 49 -1.320 -11.819 -5.691 1.00 0.00 C ATOM 788 O ILE A 49 -0.154 -11.428 -5.637 1.00 0.00 O ATOM 789 CB ILE A 49 -1.187 -12.004 -8.179 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.562 -10.535 -8.345 1.00 0.00 C ATOM 791 CG2 ILE A 49 -1.607 -12.806 -9.401 1.00 0.00 C ATOM 792 CD1 ILE A 49 -3.030 -10.306 -8.635 1.00 0.00 C ATOM 0 H ILE A 49 -3.716 -11.722 -6.636 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.531 -13.641 -6.805 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.103 -12.065 -8.079 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.293 -9.996 -7.436 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.971 -10.108 -9.155 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.150 -12.377 -10.293 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.281 -13.840 -9.287 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.692 -12.777 -9.500 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -3.218 -9.237 -8.740 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.302 -10.815 -9.560 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.629 -10.701 -7.814 1.00 0.00 H new ATOM 804 N LYS A 50 -2.200 -11.598 -4.716 1.00 0.00 N ATOM 805 CA LYS A 50 -1.835 -10.867 -3.503 1.00 0.00 C ATOM 806 C LYS A 50 -1.087 -9.579 -3.837 1.00 0.00 C ATOM 807 O LYS A 50 0.137 -9.507 -3.708 1.00 0.00 O ATOM 808 CB LYS A 50 -0.976 -11.747 -2.592 1.00 0.00 C ATOM 809 CG LYS A 50 -1.474 -13.176 -2.480 1.00 0.00 C ATOM 810 CD LYS A 50 -0.677 -13.962 -1.453 1.00 0.00 C ATOM 811 CE LYS A 50 -1.500 -14.267 -0.213 1.00 0.00 C ATOM 812 NZ LYS A 50 -2.564 -15.272 -0.480 1.00 0.00 N ATOM 0 H LYS A 50 -3.169 -11.914 -4.742 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.755 -10.602 -2.983 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.047 -11.756 -2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.945 -11.303 -1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.528 -13.175 -2.202 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.401 -13.665 -3.451 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.331 -14.895 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.210 -13.395 -1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.844 -14.635 0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.955 -13.347 0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.977 -15.588 0.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.306 -14.844 -1.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.154 -16.088 -0.978 1.00 0.00 H new ATOM 826 N THR A 51 -1.826 -8.565 -4.272 1.00 0.00 N ATOM 827 CA THR A 51 -1.223 -7.286 -4.626 1.00 0.00 C ATOM 828 C THR A 51 -2.138 -6.121 -4.271 1.00 0.00 C ATOM 829 O THR A 51 -3.313 -6.105 -4.637 1.00 0.00 O ATOM 830 CB THR A 51 -0.893 -7.252 -6.120 1.00 0.00 C ATOM 831 OG1 THR A 51 -0.115 -8.376 -6.489 1.00 0.00 O ATOM 832 CG2 THR A 51 -0.137 -6.011 -6.538 1.00 0.00 C ATOM 0 H THR A 51 -2.839 -8.603 -4.388 1.00 0.00 H new ATOM 0 HA THR A 51 -0.303 -7.182 -4.050 1.00 0.00 H new ATOM 0 HB THR A 51 -1.857 -7.257 -6.628 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.016 -8.378 -7.460 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.065 -6.051 -7.608 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.735 -5.128 -6.314 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.805 -5.958 -5.993 1.00 0.00 H new ATOM 840 N PHE A 52 -1.584 -5.144 -3.562 1.00 0.00 N ATOM 841 CA PHE A 52 -2.338 -3.964 -3.160 1.00 0.00 C ATOM 842 C PHE A 52 -2.099 -2.827 -4.145 1.00 0.00 C ATOM 843 O PHE A 52 -0.998 -2.664 -4.668 1.00 0.00 O ATOM 844 CB PHE A 52 -1.936 -3.539 -1.749 1.00 0.00 C ATOM 845 CG PHE A 52 -2.961 -3.865 -0.703 1.00 0.00 C ATOM 846 CD1 PHE A 52 -3.976 -2.971 -0.408 1.00 0.00 C ATOM 847 CD2 PHE A 52 -2.905 -5.064 -0.010 1.00 0.00 C ATOM 848 CE1 PHE A 52 -4.920 -3.266 0.558 1.00 0.00 C ATOM 849 CE2 PHE A 52 -3.846 -5.366 0.956 1.00 0.00 C ATOM 850 CZ PHE A 52 -4.855 -4.465 1.241 1.00 0.00 C ATOM 0 H PHE A 52 -0.612 -5.147 -3.253 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.400 -4.207 -3.161 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.996 -4.025 -1.487 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.752 -2.465 -1.742 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -4.031 -2.032 -0.939 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.117 -5.770 -0.227 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -5.707 -2.560 0.778 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.793 -6.305 1.488 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.591 -4.698 1.996 1.00 0.00 H new ATOM 860 N THR A 53 -3.140 -2.057 -4.406 1.00 0.00 N ATOM 861 CA THR A 53 -3.043 -0.942 -5.347 1.00 0.00 C ATOM 862 C THR A 53 -3.881 0.256 -4.907 1.00 0.00 C ATOM 863 O THR A 53 -5.001 0.100 -4.422 1.00 0.00 O ATOM 864 CB THR A 53 -3.479 -1.392 -6.742 1.00 0.00 C ATOM 865 OG1 THR A 53 -2.825 -2.595 -7.108 1.00 0.00 O ATOM 866 CG2 THR A 53 -3.190 -0.368 -7.818 1.00 0.00 C ATOM 0 H THR A 53 -4.061 -2.178 -3.985 1.00 0.00 H new ATOM 0 HA THR A 53 -2.000 -0.627 -5.370 1.00 0.00 H new ATOM 0 HB THR A 53 -4.558 -1.533 -6.676 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.118 -2.868 -8.003 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.524 -0.750 -8.783 1.00 0.00 H new ATOM 0 HG22 THR A 53 -3.719 0.557 -7.591 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.118 -0.173 -7.856 1.00 0.00 H new ATOM 874 N VAL A 54 -3.335 1.453 -5.108 1.00 0.00 N ATOM 875 CA VAL A 54 -4.041 2.686 -4.762 1.00 0.00 C ATOM 876 C VAL A 54 -4.163 3.598 -5.983 1.00 0.00 C ATOM 877 O VAL A 54 -3.261 3.652 -6.818 1.00 0.00 O ATOM 878 CB VAL A 54 -3.358 3.447 -3.589 1.00 0.00 C ATOM 879 CG1 VAL A 54 -2.688 4.741 -4.060 1.00 0.00 C ATOM 880 CG2 VAL A 54 -4.384 3.756 -2.503 1.00 0.00 C ATOM 0 H VAL A 54 -2.408 1.596 -5.508 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.038 2.399 -4.429 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.579 2.801 -3.185 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.224 5.241 -3.210 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.926 4.507 -4.804 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.437 5.398 -4.502 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.899 4.289 -1.685 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.179 4.376 -2.919 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.809 2.825 -2.128 1.00 0.00 H new ATOM 890 N THR A 55 -5.278 4.312 -6.078 1.00 0.00 N ATOM 891 CA THR A 55 -5.507 5.221 -7.195 1.00 0.00 C ATOM 892 C THR A 55 -5.961 6.590 -6.699 1.00 0.00 C ATOM 893 O THR A 55 -6.603 6.702 -5.655 1.00 0.00 O ATOM 894 CB THR A 55 -6.546 4.639 -8.160 1.00 0.00 C ATOM 895 OG1 THR A 55 -6.850 3.297 -7.823 1.00 0.00 O ATOM 896 CG2 THR A 55 -6.095 4.658 -9.604 1.00 0.00 C ATOM 0 H THR A 55 -6.036 4.280 -5.397 1.00 0.00 H new ATOM 0 HA THR A 55 -4.564 5.343 -7.727 1.00 0.00 H new ATOM 0 HB THR A 55 -7.423 5.278 -8.060 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.516 2.945 -8.450 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.876 4.233 -10.235 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.900 5.686 -9.911 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.183 4.069 -9.708 1.00 0.00 H new ATOM 904 N GLU A 56 -5.620 7.630 -7.453 1.00 0.00 N ATOM 905 CA GLU A 56 -5.992 8.992 -7.090 1.00 0.00 C ATOM 906 C GLU A 56 -6.688 9.694 -8.252 1.00 0.00 C ATOM 907 O GLU A 56 -7.127 10.849 -8.067 1.00 0.00 O ATOM 908 CB GLU A 56 -4.754 9.785 -6.668 1.00 0.00 C ATOM 909 CG GLU A 56 -5.072 10.999 -5.809 1.00 0.00 C ATOM 910 CD GLU A 56 -4.316 12.238 -6.246 1.00 0.00 C ATOM 911 OE1 GLU A 56 -4.265 12.504 -7.466 1.00 0.00 O ATOM 912 OE2 GLU A 56 -3.774 12.943 -5.369 1.00 0.00 O ATOM 913 OXT GLU A 56 -6.788 9.084 -9.336 1.00 0.00 O ATOM 0 H GLU A 56 -5.087 7.555 -8.319 1.00 0.00 H new ATOM 0 HA GLU A 56 -6.686 8.941 -6.251 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.082 9.127 -6.118 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.220 10.112 -7.561 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -6.143 11.198 -5.851 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.829 10.778 -4.770 1.00 0.00 H new