USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 472 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 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 61 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0242) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc=-0.00919 X(o=-0.0092,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.27) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.105 K(o=-0.11,f=-1.4!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.09 K(o=-1.1,f=-2.7!) USER MOD Single : A 40 CYS SG : rot 118:sc= -4.19 USER MOD Single : A 41 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0431) USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.111 K(o=-0.11,f=-1.1) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 29:sc= 0.165 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 62 GLN : amide:sc= -3.61! K(o=-3.6!,f=-1.4) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 8 -0.801 -4.095 -7.767 1.00 0.00 N ATOM 67 CA TYR A 8 -0.156 -4.190 -6.463 1.00 0.00 C ATOM 68 C TYR A 8 -1.047 -3.605 -5.371 1.00 0.00 C ATOM 69 O TYR A 8 -1.006 -4.043 -4.220 1.00 0.00 O ATOM 70 CB TYR A 8 1.190 -3.463 -6.482 1.00 0.00 C ATOM 71 CG TYR A 8 1.858 -3.462 -7.838 1.00 0.00 C ATOM 72 CD1 TYR A 8 1.547 -2.494 -8.786 1.00 0.00 C ATOM 73 CD2 TYR A 8 2.799 -4.427 -8.172 1.00 0.00 C ATOM 74 CE1 TYR A 8 2.154 -2.489 -10.027 1.00 0.00 C ATOM 75 CE2 TYR A 8 3.412 -4.429 -9.410 1.00 0.00 C ATOM 76 CZ TYR A 8 3.086 -3.458 -10.334 1.00 0.00 C ATOM 77 OH TYR A 8 3.694 -3.458 -11.569 1.00 0.00 O ATOM 0 HA TYR A 8 0.011 -5.245 -6.245 1.00 0.00 H new ATOM 0 HB2 TYR A 8 1.042 -2.433 -6.159 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.857 -3.931 -5.758 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.818 -1.733 -8.548 1.00 0.00 H new ATOM 0 HD2 TYR A 8 3.056 -5.189 -7.451 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.900 -1.730 -10.753 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.142 -5.187 -9.653 1.00 0.00 H new ATOM 0 HH TYR A 8 4.325 -4.206 -11.623 1.00 0.00 H new ATOM 87 N ILE A 9 -1.851 -2.614 -5.740 1.00 0.00 N ATOM 88 CA ILE A 9 -2.754 -1.970 -4.793 1.00 0.00 C ATOM 89 C ILE A 9 -3.264 -2.966 -3.757 1.00 0.00 C ATOM 90 O ILE A 9 -3.351 -2.653 -2.570 1.00 0.00 O ATOM 91 CB ILE A 9 -3.957 -1.329 -5.510 1.00 0.00 C ATOM 92 CG1 ILE A 9 -3.483 -0.496 -6.703 1.00 0.00 C ATOM 93 CG2 ILE A 9 -4.754 -0.470 -4.540 1.00 0.00 C ATOM 94 CD1 ILE A 9 -2.382 0.482 -6.358 1.00 0.00 C ATOM 0 H ILE A 9 -1.896 -2.239 -6.688 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.183 -1.189 -4.292 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.606 -2.122 -5.881 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.130 -1.166 -7.486 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.331 0.053 -7.112 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.601 -0.023 -5.061 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.118 -1.089 -3.720 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.115 0.319 -4.143 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.096 1.038 -7.251 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.738 1.176 -5.597 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.518 -0.062 -5.977 1.00 0.00 H new ATOM 106 N GLY A 10 -3.601 -4.168 -4.214 1.00 0.00 N ATOM 107 CA GLY A 10 -4.097 -5.192 -3.313 1.00 0.00 C ATOM 108 C GLY A 10 -2.997 -6.106 -2.812 1.00 0.00 C ATOM 109 O GLY A 10 -3.100 -6.676 -1.725 1.00 0.00 O ATOM 0 H GLY A 10 -3.539 -4.451 -5.192 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.586 -4.717 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.854 -5.786 -3.825 1.00 0.00 H new ATOM 113 N LEU A 11 -1.941 -6.248 -3.605 1.00 0.00 N ATOM 114 CA LEU A 11 -0.817 -7.102 -3.236 1.00 0.00 C ATOM 115 C LEU A 11 -0.423 -6.884 -1.779 1.00 0.00 C ATOM 116 O LEU A 11 -0.387 -7.826 -0.987 1.00 0.00 O ATOM 117 CB LEU A 11 0.381 -6.823 -4.147 1.00 0.00 C ATOM 118 CG LEU A 11 0.350 -7.495 -5.520 1.00 0.00 C ATOM 119 CD1 LEU A 11 1.558 -7.078 -6.345 1.00 0.00 C ATOM 120 CD2 LEU A 11 0.301 -9.009 -5.372 1.00 0.00 C ATOM 0 H LEU A 11 -1.839 -5.783 -4.507 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.126 -8.140 -3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.458 -5.746 -4.294 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.287 -7.140 -3.630 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.551 -7.171 -6.041 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.519 -7.566 -7.319 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.550 -5.996 -6.480 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.471 -7.372 -5.828 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.279 -9.471 -6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.184 -9.350 -4.831 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.595 -9.292 -4.820 1.00 0.00 H new ATOM 132 N VAL A 12 -0.130 -5.635 -1.430 1.00 0.00 N ATOM 133 CA VAL A 12 0.257 -5.293 -0.067 1.00 0.00 C ATOM 134 C VAL A 12 -0.788 -5.767 0.937 1.00 0.00 C ATOM 135 O VAL A 12 -0.484 -6.535 1.848 1.00 0.00 O ATOM 136 CB VAL A 12 0.458 -3.774 0.095 1.00 0.00 C ATOM 137 CG1 VAL A 12 0.636 -3.413 1.562 1.00 0.00 C ATOM 138 CG2 VAL A 12 1.648 -3.304 -0.727 1.00 0.00 C ATOM 0 H VAL A 12 -0.153 -4.843 -2.073 1.00 0.00 H new ATOM 0 HA VAL A 12 1.202 -5.800 0.130 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.432 -3.265 -0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.777 -2.336 1.657 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.250 -3.714 2.121 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.509 -3.930 1.960 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.775 -2.229 -0.601 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.548 -3.818 -0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.474 -3.528 -1.780 1.00 0.00 H new ATOM 148 N ASN A 13 -2.021 -5.303 0.762 1.00 0.00 N ATOM 149 CA ASN A 13 -3.112 -5.680 1.653 1.00 0.00 C ATOM 150 C ASN A 13 -2.949 -7.117 2.136 1.00 0.00 C ATOM 151 O ASN A 13 -2.762 -7.366 3.328 1.00 0.00 O ATOM 152 CB ASN A 13 -4.458 -5.519 0.942 1.00 0.00 C ATOM 153 CG ASN A 13 -5.047 -4.134 1.128 1.00 0.00 C ATOM 154 OD1 ASN A 13 -5.650 -3.837 2.160 1.00 0.00 O ATOM 155 ND2 ASN A 13 -4.877 -3.279 0.126 1.00 0.00 N ATOM 0 H ASN A 13 -2.289 -4.666 0.012 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.084 -5.019 2.519 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.330 -5.717 -0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.158 -6.263 1.322 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.253 -2.333 0.193 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.370 -3.568 -0.711 1.00 0.00 H new ATOM 162 N SER A 14 -3.019 -8.061 1.203 1.00 0.00 N ATOM 163 CA SER A 14 -2.882 -9.475 1.534 1.00 0.00 C ATOM 164 C SER A 14 -1.477 -9.780 2.043 1.00 0.00 C ATOM 165 O SER A 14 -1.304 -10.488 3.035 1.00 0.00 O ATOM 166 CB SER A 14 -3.193 -10.339 0.310 1.00 0.00 C ATOM 167 OG SER A 14 -4.439 -9.983 -0.263 1.00 0.00 O ATOM 0 H SER A 14 -3.170 -7.873 0.212 1.00 0.00 H new ATOM 0 HA SER A 14 -3.594 -9.709 2.325 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.402 -10.223 -0.431 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.209 -11.390 0.598 1.00 0.00 H new ATOM 0 HG SER A 14 -4.613 -10.548 -1.044 1.00 0.00 H new ATOM 173 N PHE A 15 -0.476 -9.240 1.356 1.00 0.00 N ATOM 174 CA PHE A 15 0.916 -9.455 1.737 1.00 0.00 C ATOM 175 C PHE A 15 1.097 -9.300 3.244 1.00 0.00 C ATOM 176 O PHE A 15 1.350 -10.275 3.952 1.00 0.00 O ATOM 177 CB PHE A 15 1.826 -8.470 0.999 1.00 0.00 C ATOM 178 CG PHE A 15 3.276 -8.862 1.023 1.00 0.00 C ATOM 179 CD1 PHE A 15 3.760 -9.832 0.161 1.00 0.00 C ATOM 180 CD2 PHE A 15 4.155 -8.259 1.908 1.00 0.00 C ATOM 181 CE1 PHE A 15 5.094 -10.194 0.180 1.00 0.00 C ATOM 182 CE2 PHE A 15 5.490 -8.616 1.931 1.00 0.00 C ATOM 183 CZ PHE A 15 5.959 -9.586 1.067 1.00 0.00 C ATOM 0 H PHE A 15 -0.602 -8.651 0.533 1.00 0.00 H new ATOM 0 HA PHE A 15 1.191 -10.472 1.458 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.497 -8.389 -0.037 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.717 -7.482 1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.087 -10.311 -0.534 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.793 -7.502 2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.459 -10.951 -0.498 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.166 -8.137 2.624 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.001 -9.868 1.085 1.00 0.00 H new ATOM 193 N ALA A 16 0.966 -8.069 3.727 1.00 0.00 N ATOM 194 CA ALA A 16 1.114 -7.787 5.149 1.00 0.00 C ATOM 195 C ALA A 16 0.585 -8.939 5.995 1.00 0.00 C ATOM 196 O ALA A 16 1.276 -9.438 6.883 1.00 0.00 O ATOM 197 CB ALA A 16 0.398 -6.493 5.507 1.00 0.00 C ATOM 0 H ALA A 16 0.758 -7.251 3.154 1.00 0.00 H new ATOM 0 HA ALA A 16 2.177 -7.673 5.363 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.517 -6.294 6.572 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.826 -5.670 4.934 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.662 -6.586 5.271 1.00 0.00 H new ATOM 203 N GLN A 17 -0.646 -9.357 5.715 1.00 0.00 N ATOM 204 CA GLN A 17 -1.268 -10.450 6.453 1.00 0.00 C ATOM 205 C GLN A 17 -0.365 -11.679 6.468 1.00 0.00 C ATOM 206 O GLN A 17 -0.065 -12.229 7.528 1.00 0.00 O ATOM 207 CB GLN A 17 -2.621 -10.805 5.836 1.00 0.00 C ATOM 208 CG GLN A 17 -3.632 -11.328 6.844 1.00 0.00 C ATOM 209 CD GLN A 17 -4.014 -10.289 7.879 1.00 0.00 C ATOM 210 OE1 GLN A 17 -4.345 -9.152 7.542 1.00 0.00 O ATOM 211 NE2 GLN A 17 -3.971 -10.675 9.149 1.00 0.00 N ATOM 0 H GLN A 17 -1.232 -8.955 4.983 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.421 -10.121 7.481 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.031 -9.921 5.348 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.471 -11.557 5.061 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.528 -11.657 6.317 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.219 -12.202 7.347 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.691 -11.627 9.383 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.218 -10.019 9.890 1.00 0.00 H new ATOM 220 N LYS A 18 0.066 -12.106 5.286 1.00 0.00 N ATOM 221 CA LYS A 18 0.936 -13.269 5.162 1.00 0.00 C ATOM 222 C LYS A 18 2.171 -13.122 6.045 1.00 0.00 C ATOM 223 O LYS A 18 2.631 -14.089 6.653 1.00 0.00 O ATOM 224 CB LYS A 18 1.358 -13.463 3.704 1.00 0.00 C ATOM 225 CG LYS A 18 0.396 -14.323 2.902 1.00 0.00 C ATOM 226 CD LYS A 18 -0.719 -13.491 2.292 1.00 0.00 C ATOM 227 CE LYS A 18 -0.247 -12.747 1.052 1.00 0.00 C ATOM 228 NZ LYS A 18 -0.336 -13.594 -0.170 1.00 0.00 N ATOM 0 H LYS A 18 -0.174 -11.663 4.399 1.00 0.00 H new ATOM 0 HA LYS A 18 0.378 -14.145 5.492 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.444 -12.487 3.226 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.348 -13.919 3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.940 -14.839 2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.032 -15.090 3.547 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.557 -14.138 2.032 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.085 -12.776 3.029 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.849 -11.849 0.916 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.783 -12.421 1.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.006 -13.051 -0.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.259 -14.439 -0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.323 -13.884 -0.320 1.00 0.00 H new ATOM 242 N LYS A 19 2.702 -11.906 6.113 1.00 0.00 N ATOM 243 CA LYS A 19 3.883 -11.630 6.923 1.00 0.00 C ATOM 244 C LYS A 19 3.486 -11.191 8.329 1.00 0.00 C ATOM 245 O LYS A 19 4.287 -10.602 9.056 1.00 0.00 O ATOM 246 CB LYS A 19 4.740 -10.549 6.262 1.00 0.00 C ATOM 247 CG LYS A 19 5.663 -11.082 5.179 1.00 0.00 C ATOM 248 CD LYS A 19 6.920 -10.238 5.054 1.00 0.00 C ATOM 249 CE LYS A 19 7.649 -10.515 3.748 1.00 0.00 C ATOM 250 NZ LYS A 19 8.558 -11.689 3.857 1.00 0.00 N ATOM 0 H LYS A 19 2.333 -11.095 5.616 1.00 0.00 H new ATOM 0 HA LYS A 19 4.465 -12.549 6.998 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.085 -9.792 5.830 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.339 -10.054 7.027 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.936 -12.112 5.407 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.136 -11.096 4.225 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.657 -9.182 5.108 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.584 -10.445 5.894 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.921 -10.692 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.225 -9.635 3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.036 -11.844 2.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.269 -11.510 4.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.005 -12.534 4.106 1.00 0.00 H new ATOM 264 N LYS A 20 2.246 -11.481 8.708 1.00 0.00 N ATOM 265 CA LYS A 20 1.744 -11.119 10.027 1.00 0.00 C ATOM 266 C LYS A 20 2.190 -9.712 10.412 1.00 0.00 C ATOM 267 O LYS A 20 2.507 -9.445 11.572 1.00 0.00 O ATOM 268 CB LYS A 20 2.230 -12.124 11.074 1.00 0.00 C ATOM 269 CG LYS A 20 1.565 -13.485 10.967 1.00 0.00 C ATOM 270 CD LYS A 20 2.014 -14.415 12.081 1.00 0.00 C ATOM 271 CE LYS A 20 1.222 -14.179 13.357 1.00 0.00 C ATOM 272 NZ LYS A 20 -0.072 -14.917 13.351 1.00 0.00 N ATOM 0 H LYS A 20 1.570 -11.967 8.119 1.00 0.00 H new ATOM 0 HA LYS A 20 0.655 -11.139 9.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.308 -12.247 10.974 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.047 -11.717 12.068 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.482 -13.366 11.006 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.802 -13.932 10.001 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.893 -15.450 11.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.075 -14.264 12.277 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.815 -14.493 14.216 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.031 -13.112 13.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.582 -14.730 14.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.649 -14.600 12.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.111 -15.937 13.265 1.00 0.00 H new ATOM 286 N LEU A 21 2.211 -8.815 9.433 1.00 0.00 N ATOM 287 CA LEU A 21 2.617 -7.434 9.669 1.00 0.00 C ATOM 288 C LEU A 21 1.401 -6.540 9.892 1.00 0.00 C ATOM 289 O LEU A 21 0.260 -6.989 9.786 1.00 0.00 O ATOM 290 CB LEU A 21 3.437 -6.913 8.487 1.00 0.00 C ATOM 291 CG LEU A 21 4.924 -7.272 8.492 1.00 0.00 C ATOM 292 CD1 LEU A 21 5.516 -7.113 7.100 1.00 0.00 C ATOM 293 CD2 LEU A 21 5.677 -6.412 9.496 1.00 0.00 C ATOM 0 H LEU A 21 1.952 -9.019 8.468 1.00 0.00 H new ATOM 0 HA LEU A 21 3.232 -7.411 10.568 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.995 -7.295 7.567 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.346 -5.827 8.458 1.00 0.00 H new ATOM 0 HG LEU A 21 5.025 -8.315 8.790 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.574 -7.373 7.123 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.995 -7.773 6.406 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.403 -6.080 6.772 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.733 -6.681 9.486 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.568 -5.361 9.229 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.270 -6.577 10.494 1.00 0.00 H new ATOM 305 N SER A 22 1.654 -5.271 10.199 1.00 0.00 N ATOM 306 CA SER A 22 0.581 -4.314 10.439 1.00 0.00 C ATOM 307 C SER A 22 0.597 -3.206 9.390 1.00 0.00 C ATOM 308 O SER A 22 1.601 -2.516 9.215 1.00 0.00 O ATOM 309 CB SER A 22 0.711 -3.709 11.838 1.00 0.00 C ATOM 310 OG SER A 22 -0.003 -4.475 12.793 1.00 0.00 O ATOM 0 H SER A 22 2.593 -4.883 10.287 1.00 0.00 H new ATOM 0 HA SER A 22 -0.368 -4.845 10.368 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.763 -3.659 12.120 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.334 -2.686 11.832 1.00 0.00 H new ATOM 0 HG SER A 22 0.097 -4.069 13.679 1.00 0.00 H new ATOM 316 N VAL A 23 -0.524 -3.042 8.695 1.00 0.00 N ATOM 317 CA VAL A 23 -0.641 -2.017 7.664 1.00 0.00 C ATOM 318 C VAL A 23 -1.639 -0.939 8.071 1.00 0.00 C ATOM 319 O VAL A 23 -2.785 -1.235 8.404 1.00 0.00 O ATOM 320 CB VAL A 23 -1.077 -2.624 6.317 1.00 0.00 C ATOM 321 CG1 VAL A 23 -2.583 -2.838 6.290 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.636 -1.734 5.165 1.00 0.00 C ATOM 0 H VAL A 23 -1.364 -3.605 8.827 1.00 0.00 H new ATOM 0 HA VAL A 23 0.346 -1.569 7.550 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.594 -3.595 6.202 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.872 -3.267 5.331 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.868 -3.518 7.093 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.089 -1.882 6.427 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.952 -2.178 4.221 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.089 -0.748 5.273 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.450 -1.637 5.175 1.00 0.00 H new ATOM 332 N ASN A 24 -1.195 0.313 8.039 1.00 0.00 N ATOM 333 CA ASN A 24 -2.050 1.436 8.405 1.00 0.00 C ATOM 334 C ASN A 24 -2.129 2.452 7.269 1.00 0.00 C ATOM 335 O ASN A 24 -1.228 2.537 6.435 1.00 0.00 O ATOM 336 CB ASN A 24 -1.524 2.112 9.673 1.00 0.00 C ATOM 337 CG ASN A 24 -1.992 1.415 10.936 1.00 0.00 C ATOM 338 OD1 ASN A 24 -3.086 0.853 10.980 1.00 0.00 O ATOM 339 ND2 ASN A 24 -1.161 1.449 11.972 1.00 0.00 N ATOM 0 H ASN A 24 -0.249 0.575 7.764 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.052 1.051 8.595 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.434 2.124 9.650 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.853 3.151 9.691 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.420 0.997 12.849 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.263 1.927 11.890 1.00 0.00 H new ATOM 346 N TYR A 25 -3.213 3.220 7.244 1.00 0.00 N ATOM 347 CA TYR A 25 -3.411 4.229 6.210 1.00 0.00 C ATOM 348 C TYR A 25 -3.716 5.590 6.829 1.00 0.00 C ATOM 349 O TYR A 25 -4.819 5.825 7.322 1.00 0.00 O ATOM 350 CB TYR A 25 -4.548 3.814 5.275 1.00 0.00 C ATOM 351 CG TYR A 25 -4.233 2.590 4.445 1.00 0.00 C ATOM 352 CD1 TYR A 25 -4.320 1.315 4.990 1.00 0.00 C ATOM 353 CD2 TYR A 25 -3.849 2.709 3.115 1.00 0.00 C ATOM 354 CE1 TYR A 25 -4.033 0.194 4.236 1.00 0.00 C ATOM 355 CE2 TYR A 25 -3.561 1.594 2.352 1.00 0.00 C ATOM 356 CZ TYR A 25 -3.654 0.339 2.917 1.00 0.00 C ATOM 357 OH TYR A 25 -3.367 -0.775 2.161 1.00 0.00 O ATOM 0 H TYR A 25 -3.968 3.163 7.928 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.489 4.311 5.635 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.442 3.621 5.868 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.781 4.645 4.609 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.617 1.198 6.022 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.774 3.690 2.670 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.105 -0.790 4.676 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.265 1.704 1.319 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.118 -0.500 1.254 1.00 0.00 H new ATOM 367 N GLU A 26 -2.731 6.481 6.797 1.00 0.00 N ATOM 368 CA GLU A 26 -2.894 7.819 7.354 1.00 0.00 C ATOM 369 C GLU A 26 -3.506 8.766 6.325 1.00 0.00 C ATOM 370 O GLU A 26 -3.157 8.726 5.146 1.00 0.00 O ATOM 371 CB GLU A 26 -1.546 8.366 7.828 1.00 0.00 C ATOM 372 CG GLU A 26 -1.668 9.542 8.783 1.00 0.00 C ATOM 373 CD GLU A 26 -0.355 10.276 8.974 1.00 0.00 C ATOM 374 OE1 GLU A 26 0.508 10.191 8.075 1.00 0.00 O ATOM 375 OE2 GLU A 26 -0.190 10.935 10.022 1.00 0.00 O ATOM 0 H GLU A 26 -1.812 6.301 6.392 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.570 7.750 8.206 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.991 7.566 8.319 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.962 8.673 6.960 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.417 10.237 8.404 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.025 9.185 9.749 1.00 0.00 H new ATOM 382 N GLN A 27 -4.421 9.615 6.782 1.00 0.00 N ATOM 383 CA GLN A 27 -5.082 10.571 5.902 1.00 0.00 C ATOM 384 C GLN A 27 -4.784 12.003 6.332 1.00 0.00 C ATOM 385 O GLN A 27 -4.542 12.271 7.509 1.00 0.00 O ATOM 386 CB GLN A 27 -6.593 10.331 5.897 1.00 0.00 C ATOM 387 CG GLN A 27 -6.984 8.922 5.481 1.00 0.00 C ATOM 388 CD GLN A 27 -6.989 7.950 6.645 1.00 0.00 C ATOM 389 OE1 GLN A 27 -6.799 8.342 7.796 1.00 0.00 O ATOM 390 NE2 GLN A 27 -7.207 6.674 6.349 1.00 0.00 N ATOM 0 H GLN A 27 -4.721 9.660 7.756 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.695 10.426 4.893 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.987 10.529 6.894 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.064 11.044 5.220 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.974 8.943 5.026 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.291 8.567 4.719 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.360 6.394 5.380 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.222 5.974 7.091 1.00 0.00 H new ATOM 553 N PHE A 38 -7.540 14.597 -1.403 1.00 0.00 N ATOM 554 CA PHE A 38 -7.343 13.450 -0.525 1.00 0.00 C ATOM 555 C PHE A 38 -5.922 12.907 -0.651 1.00 0.00 C ATOM 556 O PHE A 38 -5.420 12.704 -1.756 1.00 0.00 O ATOM 557 CB PHE A 38 -8.352 12.349 -0.854 1.00 0.00 C ATOM 558 CG PHE A 38 -9.623 12.443 -0.059 1.00 0.00 C ATOM 559 CD1 PHE A 38 -10.595 13.373 -0.389 1.00 0.00 C ATOM 560 CD2 PHE A 38 -9.845 11.602 1.020 1.00 0.00 C ATOM 561 CE1 PHE A 38 -11.766 13.463 0.340 1.00 0.00 C ATOM 562 CE2 PHE A 38 -11.013 11.686 1.753 1.00 0.00 C ATOM 563 CZ PHE A 38 -11.975 12.619 1.413 1.00 0.00 C ATOM 0 HA PHE A 38 -7.498 13.780 0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.593 12.394 -1.916 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.890 11.378 -0.673 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -10.436 14.036 -1.226 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -9.096 10.872 1.291 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -12.516 14.192 0.071 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -11.174 11.024 2.591 1.00 0.00 H new ATOM 0 HZ PHE A 38 -12.888 12.688 1.985 1.00 0.00 H new ATOM 573 N ILE A 39 -5.281 12.676 0.490 1.00 0.00 N ATOM 574 CA ILE A 39 -3.919 12.156 0.508 1.00 0.00 C ATOM 575 C ILE A 39 -3.777 11.022 1.517 1.00 0.00 C ATOM 576 O ILE A 39 -3.945 11.223 2.721 1.00 0.00 O ATOM 577 CB ILE A 39 -2.900 13.260 0.846 1.00 0.00 C ATOM 578 CG1 ILE A 39 -3.128 14.484 -0.043 1.00 0.00 C ATOM 579 CG2 ILE A 39 -1.480 12.738 0.684 1.00 0.00 C ATOM 580 CD1 ILE A 39 -4.088 15.491 0.550 1.00 0.00 C ATOM 0 H ILE A 39 -5.682 12.841 1.413 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.713 11.776 -0.493 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.040 13.558 1.885 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.171 14.972 -0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.510 14.155 -1.009 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.771 13.530 0.926 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.324 11.893 1.355 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.326 12.416 -0.346 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.202 16.332 -0.134 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.058 15.019 0.710 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.697 15.849 1.503 1.00 0.00 H new ATOM 592 N CYS A 40 -3.464 9.831 1.020 1.00 0.00 N ATOM 593 CA CYS A 40 -3.297 8.663 1.878 1.00 0.00 C ATOM 594 C CYS A 40 -1.825 8.281 1.996 1.00 0.00 C ATOM 595 O CYS A 40 -1.046 8.471 1.062 1.00 0.00 O ATOM 596 CB CYS A 40 -4.101 7.483 1.331 1.00 0.00 C ATOM 597 SG CYS A 40 -4.507 6.229 2.569 1.00 0.00 S ATOM 0 H CYS A 40 -3.321 9.648 0.027 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.668 8.916 2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.026 7.859 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.535 7.014 0.526 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.798 6.143 2.693 1.00 0.00 H new ATOM 603 N LYS A 41 -1.450 7.741 3.151 1.00 0.00 N ATOM 604 CA LYS A 41 -0.072 7.332 3.393 1.00 0.00 C ATOM 605 C LYS A 41 -0.018 5.930 3.991 1.00 0.00 C ATOM 606 O LYS A 41 -0.464 5.708 5.117 1.00 0.00 O ATOM 607 CB LYS A 41 0.620 8.325 4.330 1.00 0.00 C ATOM 608 CG LYS A 41 0.408 9.777 3.940 1.00 0.00 C ATOM 609 CD LYS A 41 1.554 10.655 4.415 1.00 0.00 C ATOM 610 CE LYS A 41 1.423 12.076 3.889 1.00 0.00 C ATOM 611 NZ LYS A 41 0.211 12.756 4.425 1.00 0.00 N ATOM 0 H LYS A 41 -2.082 7.577 3.934 1.00 0.00 H new ATOM 0 HA LYS A 41 0.450 7.320 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.251 8.172 5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.689 8.114 4.344 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.314 9.854 2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.528 10.136 4.367 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.575 10.670 5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.501 10.229 4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.310 12.647 4.161 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.378 12.058 2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.211 13.752 4.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.641 12.285 4.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.216 12.707 5.464 1.00 0.00 H new ATOM 625 N CYS A 42 0.532 4.988 3.232 1.00 0.00 N ATOM 626 CA CYS A 42 0.644 3.607 3.688 1.00 0.00 C ATOM 627 C CYS A 42 1.846 3.436 4.612 1.00 0.00 C ATOM 628 O CYS A 42 2.995 3.545 4.181 1.00 0.00 O ATOM 629 CB CYS A 42 0.766 2.662 2.492 1.00 0.00 C ATOM 630 SG CYS A 42 0.686 0.908 2.927 1.00 0.00 S ATOM 0 H CYS A 42 0.907 5.156 2.298 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.259 3.360 4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.030 2.886 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.710 2.857 1.983 1.00 0.00 H new ATOM 0 HG CYS A 42 0.796 0.188 1.850 1.00 0.00 H new ATOM 636 N LYS A 43 1.574 3.169 5.885 1.00 0.00 N ATOM 637 CA LYS A 43 2.632 2.983 6.871 1.00 0.00 C ATOM 638 C LYS A 43 2.509 1.624 7.551 1.00 0.00 C ATOM 639 O LYS A 43 1.446 1.268 8.060 1.00 0.00 O ATOM 640 CB LYS A 43 2.581 4.096 7.920 1.00 0.00 C ATOM 641 CG LYS A 43 3.430 5.305 7.566 1.00 0.00 C ATOM 642 CD LYS A 43 3.401 6.349 8.669 1.00 0.00 C ATOM 643 CE LYS A 43 4.093 5.849 9.928 1.00 0.00 C ATOM 644 NZ LYS A 43 4.452 6.966 10.845 1.00 0.00 N ATOM 0 H LYS A 43 0.629 3.077 6.258 1.00 0.00 H new ATOM 0 HA LYS A 43 3.589 3.025 6.352 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.547 4.414 8.050 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.914 3.697 8.878 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.458 4.989 7.389 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.068 5.746 6.637 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.888 7.260 8.322 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.368 6.608 8.899 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.439 5.148 10.448 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.994 5.301 9.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.921 6.584 11.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.096 7.622 10.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.590 7.474 11.128 1.00 0.00 H new ATOM 658 N ILE A 44 3.603 0.869 7.556 1.00 0.00 N ATOM 659 CA ILE A 44 3.617 -0.450 8.176 1.00 0.00 C ATOM 660 C ILE A 44 4.548 -0.481 9.383 1.00 0.00 C ATOM 661 O ILE A 44 5.769 -0.454 9.239 1.00 0.00 O ATOM 662 CB ILE A 44 4.054 -1.537 7.177 1.00 0.00 C ATOM 663 CG1 ILE A 44 3.191 -1.478 5.915 1.00 0.00 C ATOM 664 CG2 ILE A 44 3.969 -2.914 7.820 1.00 0.00 C ATOM 665 CD1 ILE A 44 3.291 -2.719 5.056 1.00 0.00 C ATOM 0 H ILE A 44 4.490 1.148 7.138 1.00 0.00 H new ATOM 0 HA ILE A 44 2.597 -0.656 8.502 1.00 0.00 H new ATOM 0 HB ILE A 44 5.091 -1.353 6.894 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.150 -1.328 6.203 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.486 -0.612 5.323 1.00 0.00 H new ATOM 0 HG21 ILE A 44 4.281 -3.671 7.101 1.00 0.00 H new ATOM 0 HG22 ILE A 44 4.623 -2.950 8.691 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.942 -3.109 8.129 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.653 -2.607 4.179 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.324 -2.859 4.738 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.968 -3.587 5.631 1.00 0.00 H new ATOM 677 N GLY A 45 3.962 -0.538 10.575 1.00 0.00 N ATOM 678 CA GLY A 45 4.754 -0.573 11.791 1.00 0.00 C ATOM 679 C GLY A 45 5.475 0.734 12.050 1.00 0.00 C ATOM 680 O GLY A 45 6.671 0.743 12.342 1.00 0.00 O ATOM 0 H GLY A 45 2.953 -0.561 10.720 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.105 -0.801 12.637 1.00 0.00 H new ATOM 0 HA3 GLY A 45 5.484 -1.380 11.723 1.00 0.00 H new ATOM 684 N GLN A 46 4.748 1.842 11.941 1.00 0.00 N ATOM 685 CA GLN A 46 5.328 3.161 12.164 1.00 0.00 C ATOM 686 C GLN A 46 6.418 3.457 11.139 1.00 0.00 C ATOM 687 O GLN A 46 7.321 4.256 11.390 1.00 0.00 O ATOM 688 CB GLN A 46 5.902 3.256 13.579 1.00 0.00 C ATOM 689 CG GLN A 46 4.867 3.613 14.633 1.00 0.00 C ATOM 690 CD GLN A 46 5.468 4.339 15.820 1.00 0.00 C ATOM 691 OE1 GLN A 46 6.393 5.138 15.670 1.00 0.00 O ATOM 692 NE2 GLN A 46 4.946 4.063 17.010 1.00 0.00 N ATOM 0 H GLN A 46 3.757 1.852 11.700 1.00 0.00 H new ATOM 0 HA GLN A 46 4.537 3.902 12.050 1.00 0.00 H new ATOM 0 HB2 GLN A 46 6.361 2.303 13.841 1.00 0.00 H new ATOM 0 HB3 GLN A 46 6.694 4.005 13.591 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.096 4.238 14.182 1.00 0.00 H new ATOM 0 HG3 GLN A 46 4.378 2.703 14.979 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.180 3.394 17.088 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.311 4.520 17.846 1.00 0.00 H new ATOM 701 N THR A 47 6.328 2.807 9.983 1.00 0.00 N ATOM 702 CA THR A 47 7.307 2.999 8.920 1.00 0.00 C ATOM 703 C THR A 47 6.630 3.403 7.616 1.00 0.00 C ATOM 704 O THR A 47 5.616 2.824 7.226 1.00 0.00 O ATOM 705 CB THR A 47 8.134 1.722 8.682 1.00 0.00 C ATOM 706 OG1 THR A 47 8.960 1.453 9.820 1.00 0.00 O ATOM 707 CG2 THR A 47 9.003 1.865 7.441 1.00 0.00 C ATOM 0 H THR A 47 5.587 2.143 9.759 1.00 0.00 H new ATOM 0 HA THR A 47 7.973 3.799 9.243 1.00 0.00 H new ATOM 0 HB THR A 47 7.444 0.892 8.531 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.481 0.638 9.661 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.578 0.951 7.292 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.370 2.040 6.571 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.684 2.706 7.569 1.00 0.00 H new ATOM 715 N MET A 48 7.196 4.400 6.945 1.00 0.00 N ATOM 716 CA MET A 48 6.647 4.880 5.682 1.00 0.00 C ATOM 717 C MET A 48 7.060 3.971 4.529 1.00 0.00 C ATOM 718 O MET A 48 8.249 3.755 4.291 1.00 0.00 O ATOM 719 CB MET A 48 7.114 6.312 5.410 1.00 0.00 C ATOM 720 CG MET A 48 6.160 7.372 5.936 1.00 0.00 C ATOM 721 SD MET A 48 6.926 9.001 6.049 1.00 0.00 S ATOM 722 CE MET A 48 5.788 9.979 5.071 1.00 0.00 C ATOM 0 H MET A 48 8.035 4.891 7.254 1.00 0.00 H new ATOM 0 HA MET A 48 5.560 4.868 5.759 1.00 0.00 H new ATOM 0 HB2 MET A 48 8.094 6.459 5.865 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.238 6.447 4.336 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.290 7.429 5.282 1.00 0.00 H new ATOM 0 HG3 MET A 48 5.800 7.075 6.921 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.127 11.015 5.046 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.750 9.585 4.055 1.00 0.00 H new ATOM 0 HE3 MET A 48 4.794 9.933 5.516 1.00 0.00 H new ATOM 732 N TYR A 49 6.072 3.440 3.817 1.00 0.00 N ATOM 733 CA TYR A 49 6.333 2.552 2.691 1.00 0.00 C ATOM 734 C TYR A 49 5.794 3.145 1.393 1.00 0.00 C ATOM 735 O TYR A 49 6.270 2.823 0.305 1.00 0.00 O ATOM 736 CB TYR A 49 5.702 1.181 2.939 1.00 0.00 C ATOM 737 CG TYR A 49 6.605 0.225 3.685 1.00 0.00 C ATOM 738 CD1 TYR A 49 7.516 -0.575 3.006 1.00 0.00 C ATOM 739 CD2 TYR A 49 6.547 0.121 5.069 1.00 0.00 C ATOM 740 CE1 TYR A 49 8.342 -1.450 3.683 1.00 0.00 C ATOM 741 CE2 TYR A 49 7.371 -0.750 5.755 1.00 0.00 C ATOM 742 CZ TYR A 49 8.266 -1.534 5.058 1.00 0.00 C ATOM 743 OH TYR A 49 9.088 -2.404 5.737 1.00 0.00 O ATOM 0 H TYR A 49 5.083 3.609 4.000 1.00 0.00 H new ATOM 0 HA TYR A 49 7.413 2.436 2.595 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.779 1.312 3.504 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.429 0.737 1.982 1.00 0.00 H new ATOM 0 HD1 TYR A 49 7.579 -0.511 1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.846 0.732 5.618 1.00 0.00 H new ATOM 0 HE1 TYR A 49 9.044 -2.065 3.139 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.315 -0.817 6.831 1.00 0.00 H new ATOM 0 HH TYR A 49 8.909 -2.340 6.698 1.00 0.00 H new ATOM 753 N GLY A 50 4.796 4.015 1.517 1.00 0.00 N ATOM 754 CA GLY A 50 4.208 4.641 0.347 1.00 0.00 C ATOM 755 C GLY A 50 3.269 5.775 0.706 1.00 0.00 C ATOM 756 O GLY A 50 2.713 5.807 1.805 1.00 0.00 O ATOM 0 H GLY A 50 4.384 4.297 2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.002 5.021 -0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.664 3.891 -0.228 1.00 0.00 H new ATOM 760 N THR A 51 3.090 6.711 -0.221 1.00 0.00 N ATOM 761 CA THR A 51 2.215 7.853 0.004 1.00 0.00 C ATOM 762 C THR A 51 1.449 8.218 -1.263 1.00 0.00 C ATOM 763 O THR A 51 2.017 8.764 -2.207 1.00 0.00 O ATOM 764 CB THR A 51 3.008 9.084 0.483 1.00 0.00 C ATOM 765 OG1 THR A 51 3.919 8.706 1.521 1.00 0.00 O ATOM 766 CG2 THR A 51 2.071 10.168 0.993 1.00 0.00 C ATOM 0 H THR A 51 3.541 6.700 -1.136 1.00 0.00 H new ATOM 0 HA THR A 51 1.509 7.560 0.781 1.00 0.00 H new ATOM 0 HB THR A 51 3.567 9.480 -0.365 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.420 9.494 1.819 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.655 11.027 1.325 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.399 10.475 0.192 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.487 9.781 1.828 1.00 0.00 H new ATOM 774 N GLY A 52 0.155 7.913 -1.275 1.00 0.00 N ATOM 775 CA GLY A 52 -0.668 8.216 -2.432 1.00 0.00 C ATOM 776 C GLY A 52 -1.400 9.536 -2.292 1.00 0.00 C ATOM 777 O GLY A 52 -1.795 9.921 -1.191 1.00 0.00 O ATOM 0 H GLY A 52 -0.338 7.462 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.041 8.244 -3.323 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.393 7.415 -2.578 1.00 0.00 H new ATOM 781 N SER A 53 -1.581 10.232 -3.409 1.00 0.00 N ATOM 782 CA SER A 53 -2.266 11.519 -3.406 1.00 0.00 C ATOM 783 C SER A 53 -3.204 11.639 -4.603 1.00 0.00 C ATOM 784 O SER A 53 -2.781 11.519 -5.752 1.00 0.00 O ATOM 785 CB SER A 53 -1.249 12.662 -3.424 1.00 0.00 C ATOM 786 OG SER A 53 -0.338 12.517 -4.500 1.00 0.00 O ATOM 0 H SER A 53 -1.263 9.926 -4.329 1.00 0.00 H new ATOM 0 HA SER A 53 -2.859 11.584 -2.494 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.770 13.615 -3.511 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.703 12.682 -2.481 1.00 0.00 H new ATOM 0 HG SER A 53 -0.776 12.043 -5.237 1.00 0.00 H new ATOM 792 N GLY A 54 -4.483 11.875 -4.324 1.00 0.00 N ATOM 793 CA GLY A 54 -5.462 12.007 -5.387 1.00 0.00 C ATOM 794 C GLY A 54 -6.699 12.764 -4.946 1.00 0.00 C ATOM 795 O GLY A 54 -6.895 13.005 -3.755 1.00 0.00 O ATOM 0 H GLY A 54 -4.858 11.977 -3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.007 12.522 -6.233 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.752 11.015 -5.735 1.00 0.00 H new ATOM 799 N VAL A 55 -7.535 13.141 -5.908 1.00 0.00 N ATOM 800 CA VAL A 55 -8.759 13.875 -5.612 1.00 0.00 C ATOM 801 C VAL A 55 -9.661 13.085 -4.671 1.00 0.00 C ATOM 802 O VAL A 55 -10.249 13.641 -3.743 1.00 0.00 O ATOM 803 CB VAL A 55 -9.541 14.204 -6.898 1.00 0.00 C ATOM 804 CG1 VAL A 55 -8.799 15.245 -7.722 1.00 0.00 C ATOM 805 CG2 VAL A 55 -9.783 12.942 -7.712 1.00 0.00 C ATOM 0 H VAL A 55 -7.387 12.950 -6.899 1.00 0.00 H new ATOM 0 HA VAL A 55 -8.460 14.805 -5.128 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.509 14.619 -6.618 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.366 15.465 -8.626 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.682 16.157 -7.136 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.816 14.860 -7.995 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -10.337 13.193 -8.617 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -8.827 12.495 -7.984 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -10.360 12.232 -7.119 1.00 0.00 H new ATOM 815 N THR A 56 -9.765 11.782 -4.915 1.00 0.00 N ATOM 816 CA THR A 56 -10.595 10.914 -4.090 1.00 0.00 C ATOM 817 C THR A 56 -9.748 9.890 -3.343 1.00 0.00 C ATOM 818 O THR A 56 -8.835 9.290 -3.912 1.00 0.00 O ATOM 819 CB THR A 56 -11.648 10.173 -4.936 1.00 0.00 C ATOM 820 OG1 THR A 56 -12.430 11.115 -5.679 1.00 0.00 O ATOM 821 CG2 THR A 56 -12.558 9.333 -4.053 1.00 0.00 C ATOM 0 H THR A 56 -9.284 11.305 -5.678 1.00 0.00 H new ATOM 0 HA THR A 56 -11.104 11.555 -3.370 1.00 0.00 H new ATOM 0 HB THR A 56 -11.127 9.510 -5.627 1.00 0.00 H new ATOM 0 HG1 THR A 56 -13.096 10.636 -6.216 1.00 0.00 H new ATOM 0 HG21 THR A 56 -13.293 8.819 -4.673 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.962 8.598 -3.512 1.00 0.00 H new ATOM 0 HG23 THR A 56 -13.072 9.979 -3.341 1.00 0.00 H new ATOM 829 N LYS A 57 -10.055 9.692 -2.066 1.00 0.00 N ATOM 830 CA LYS A 57 -9.324 8.739 -1.241 1.00 0.00 C ATOM 831 C LYS A 57 -8.961 7.492 -2.041 1.00 0.00 C ATOM 832 O LYS A 57 -7.784 7.191 -2.238 1.00 0.00 O ATOM 833 CB LYS A 57 -10.156 8.348 -0.017 1.00 0.00 C ATOM 834 CG LYS A 57 -9.422 7.436 0.951 1.00 0.00 C ATOM 835 CD LYS A 57 -10.123 7.374 2.298 1.00 0.00 C ATOM 836 CE LYS A 57 -9.797 6.085 3.037 1.00 0.00 C ATOM 837 NZ LYS A 57 -10.729 4.983 2.669 1.00 0.00 N ATOM 0 H LYS A 57 -10.807 10.180 -1.579 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.403 9.217 -0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -10.460 9.253 0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -11.067 7.852 -0.351 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.355 6.434 0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.401 7.794 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -9.823 8.228 2.905 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -11.201 7.449 2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.774 5.786 2.811 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -9.848 6.260 4.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.473 4.122 3.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -11.703 5.258 2.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -10.662 4.798 1.648 1.00 0.00 H new ATOM 851 N GLN A 58 -9.980 6.773 -2.501 1.00 0.00 N ATOM 852 CA GLN A 58 -9.767 5.559 -3.281 1.00 0.00 C ATOM 853 C GLN A 58 -8.529 5.689 -4.163 1.00 0.00 C ATOM 854 O GLN A 58 -7.713 4.771 -4.241 1.00 0.00 O ATOM 855 CB GLN A 58 -10.994 5.261 -4.145 1.00 0.00 C ATOM 856 CG GLN A 58 -10.944 3.902 -4.824 1.00 0.00 C ATOM 857 CD GLN A 58 -12.023 3.735 -5.876 1.00 0.00 C ATOM 858 OE1 GLN A 58 -12.772 4.668 -6.166 1.00 0.00 O ATOM 859 NE2 GLN A 58 -12.108 2.542 -6.453 1.00 0.00 N ATOM 0 H GLN A 58 -10.960 7.010 -2.347 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.611 4.734 -2.586 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.888 5.315 -3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -11.089 6.035 -4.906 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -9.967 3.767 -5.287 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -11.051 3.120 -4.072 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -11.466 1.797 -6.181 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -12.815 2.370 -7.168 1.00 0.00 H new ATOM 868 N GLU A 59 -8.398 6.834 -4.825 1.00 0.00 N ATOM 869 CA GLU A 59 -7.260 7.082 -5.702 1.00 0.00 C ATOM 870 C GLU A 59 -5.947 6.986 -4.930 1.00 0.00 C ATOM 871 O GLU A 59 -5.050 6.230 -5.302 1.00 0.00 O ATOM 872 CB GLU A 59 -7.381 8.461 -6.354 1.00 0.00 C ATOM 873 CG GLU A 59 -6.601 8.591 -7.652 1.00 0.00 C ATOM 874 CD GLU A 59 -7.122 9.707 -8.537 1.00 0.00 C ATOM 875 OE1 GLU A 59 -7.455 10.784 -8.000 1.00 0.00 O ATOM 876 OE2 GLU A 59 -7.197 9.503 -9.766 1.00 0.00 O ATOM 0 H GLU A 59 -9.065 7.604 -4.771 1.00 0.00 H new ATOM 0 HA GLU A 59 -7.261 6.319 -6.480 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -8.433 8.670 -6.549 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -7.031 9.218 -5.652 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -5.551 8.774 -7.424 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -6.649 7.648 -8.197 1.00 0.00 H new ATOM 883 N ALA A 60 -5.843 7.758 -3.854 1.00 0.00 N ATOM 884 CA ALA A 60 -4.641 7.760 -3.028 1.00 0.00 C ATOM 885 C ALA A 60 -4.510 6.457 -2.247 1.00 0.00 C ATOM 886 O ALA A 60 -3.538 5.719 -2.408 1.00 0.00 O ATOM 887 CB ALA A 60 -4.655 8.948 -2.078 1.00 0.00 C ATOM 0 H ALA A 60 -6.576 8.390 -3.533 1.00 0.00 H new ATOM 0 HA ALA A 60 -3.777 7.847 -3.687 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.752 8.937 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -4.693 9.873 -2.653 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -5.530 8.887 -1.432 1.00 0.00 H new ATOM 893 N LYS A 61 -5.495 6.180 -1.398 1.00 0.00 N ATOM 894 CA LYS A 61 -5.491 4.966 -0.591 1.00 0.00 C ATOM 895 C LYS A 61 -5.022 3.768 -1.412 1.00 0.00 C ATOM 896 O LYS A 61 -4.495 2.799 -0.867 1.00 0.00 O ATOM 897 CB LYS A 61 -6.889 4.697 -0.030 1.00 0.00 C ATOM 898 CG LYS A 61 -6.880 3.965 1.301 1.00 0.00 C ATOM 899 CD LYS A 61 -6.935 2.459 1.109 1.00 0.00 C ATOM 900 CE LYS A 61 -8.346 1.988 0.795 1.00 0.00 C ATOM 901 NZ LYS A 61 -9.208 1.969 2.009 1.00 0.00 N ATOM 0 H LYS A 61 -6.306 6.781 -1.252 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.796 5.112 0.236 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.412 5.646 0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.455 4.111 -0.754 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -5.980 4.229 1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.731 4.288 1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.265 2.170 0.299 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.577 1.963 2.011 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.789 2.644 0.045 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.307 0.989 0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.620 1.021 2.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.636 2.205 2.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.971 2.667 1.904 1.00 0.00 H new ATOM 915 N GLN A 62 -5.217 3.844 -2.725 1.00 0.00 N ATOM 916 CA GLN A 62 -4.813 2.766 -3.620 1.00 0.00 C ATOM 917 C GLN A 62 -3.338 2.888 -3.988 1.00 0.00 C ATOM 918 O GLN A 62 -2.519 2.053 -3.602 1.00 0.00 O ATOM 919 CB GLN A 62 -5.670 2.778 -4.886 1.00 0.00 C ATOM 920 CG GLN A 62 -6.955 1.976 -4.759 1.00 0.00 C ATOM 921 CD GLN A 62 -7.551 1.610 -6.104 1.00 0.00 C ATOM 922 OE1 GLN A 62 -8.263 2.406 -6.718 1.00 0.00 O ATOM 923 NE2 GLN A 62 -7.262 0.401 -6.571 1.00 0.00 N ATOM 0 H GLN A 62 -5.652 4.640 -3.192 1.00 0.00 H new ATOM 0 HA GLN A 62 -4.961 1.820 -3.099 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -5.919 3.809 -5.137 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -5.084 2.381 -5.715 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -6.756 1.065 -4.194 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -7.683 2.552 -4.188 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -6.668 -0.226 -6.029 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -7.634 0.100 -7.472 1.00 0.00 H new ATOM 932 N LEU A 63 -3.006 3.933 -4.738 1.00 0.00 N ATOM 933 CA LEU A 63 -1.629 4.165 -5.160 1.00 0.00 C ATOM 934 C LEU A 63 -0.656 3.897 -4.016 1.00 0.00 C ATOM 935 O LEU A 63 0.351 3.212 -4.192 1.00 0.00 O ATOM 936 CB LEU A 63 -1.462 5.602 -5.659 1.00 0.00 C ATOM 937 CG LEU A 63 -2.330 6.002 -6.853 1.00 0.00 C ATOM 938 CD1 LEU A 63 -2.656 7.486 -6.802 1.00 0.00 C ATOM 939 CD2 LEU A 63 -1.632 5.652 -8.159 1.00 0.00 C ATOM 0 H LEU A 63 -3.671 4.633 -5.066 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.404 3.475 -5.974 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -1.680 6.280 -4.834 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -0.417 5.753 -5.928 1.00 0.00 H new ATOM 0 HG LEU A 63 -3.265 5.444 -6.802 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -3.274 7.752 -7.659 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -3.196 7.708 -5.882 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -1.731 8.063 -6.828 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.263 5.943 -8.998 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.682 6.184 -8.218 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.450 4.578 -8.198 1.00 0.00 H new ATOM 951 N ALA A 64 -0.966 4.439 -2.843 1.00 0.00 N ATOM 952 CA ALA A 64 -0.122 4.255 -1.669 1.00 0.00 C ATOM 953 C ALA A 64 0.512 2.868 -1.661 1.00 0.00 C ATOM 954 O ALA A 64 1.730 2.731 -1.768 1.00 0.00 O ATOM 955 CB ALA A 64 -0.929 4.475 -0.398 1.00 0.00 C ATOM 0 H ALA A 64 -1.796 5.009 -2.680 1.00 0.00 H new ATOM 0 HA ALA A 64 0.679 4.993 -1.710 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -0.286 4.334 0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -1.330 5.489 -0.392 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -1.751 3.760 -0.360 1.00 0.00 H new ATOM 961 N ALA A 65 -0.323 1.841 -1.532 1.00 0.00 N ATOM 962 CA ALA A 65 0.156 0.465 -1.512 1.00 0.00 C ATOM 963 C ALA A 65 1.196 0.229 -2.602 1.00 0.00 C ATOM 964 O ALA A 65 2.314 -0.204 -2.324 1.00 0.00 O ATOM 965 CB ALA A 65 -1.008 -0.501 -1.673 1.00 0.00 C ATOM 0 H ALA A 65 -1.334 1.937 -1.440 1.00 0.00 H new ATOM 0 HA ALA A 65 0.632 0.286 -0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.636 -1.525 -1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.715 -0.358 -0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.509 -0.312 -2.623 1.00 0.00 H new ATOM 971 N LYS A 66 0.820 0.516 -3.844 1.00 0.00 N ATOM 972 CA LYS A 66 1.720 0.336 -4.977 1.00 0.00 C ATOM 973 C LYS A 66 3.161 0.639 -4.580 1.00 0.00 C ATOM 974 O LYS A 66 4.037 -0.219 -4.686 1.00 0.00 O ATOM 975 CB LYS A 66 1.298 1.239 -6.138 1.00 0.00 C ATOM 976 CG LYS A 66 2.044 0.956 -7.430 1.00 0.00 C ATOM 977 CD LYS A 66 1.573 1.862 -8.556 1.00 0.00 C ATOM 978 CE LYS A 66 2.603 1.946 -9.672 1.00 0.00 C ATOM 979 NZ LYS A 66 2.147 2.829 -10.781 1.00 0.00 N ATOM 0 H LYS A 66 -0.102 0.874 -4.091 1.00 0.00 H new ATOM 0 HA LYS A 66 1.661 -0.705 -5.295 1.00 0.00 H new ATOM 0 HB2 LYS A 66 0.229 1.118 -6.312 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.459 2.279 -5.855 1.00 0.00 H new ATOM 0 HG2 LYS A 66 3.113 1.096 -7.272 1.00 0.00 H new ATOM 0 HG3 LYS A 66 1.898 -0.086 -7.715 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.631 1.487 -8.956 1.00 0.00 H new ATOM 0 HD3 LYS A 66 1.378 2.860 -8.164 1.00 0.00 H new ATOM 0 HE2 LYS A 66 3.544 2.323 -9.271 1.00 0.00 H new ATOM 0 HE3 LYS A 66 2.800 0.947 -10.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 2.876 2.860 -11.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 1.263 2.455 -11.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 1.983 3.789 -10.416 1.00 0.00 H new ATOM 993 N GLU A 67 3.399 1.864 -4.123 1.00 0.00 N ATOM 994 CA GLU A 67 4.735 2.279 -3.710 1.00 0.00 C ATOM 995 C GLU A 67 5.251 1.399 -2.576 1.00 0.00 C ATOM 996 O GLU A 67 6.438 1.081 -2.514 1.00 0.00 O ATOM 997 CB GLU A 67 4.724 3.745 -3.270 1.00 0.00 C ATOM 998 CG GLU A 67 4.696 4.728 -4.428 1.00 0.00 C ATOM 999 CD GLU A 67 3.430 4.618 -5.255 1.00 0.00 C ATOM 1000 OE1 GLU A 67 3.417 3.823 -6.218 1.00 0.00 O ATOM 1001 OE2 GLU A 67 2.453 5.329 -4.940 1.00 0.00 O ATOM 0 H GLU A 67 2.685 2.586 -4.029 1.00 0.00 H new ATOM 0 HA GLU A 67 5.403 2.169 -4.564 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.855 3.919 -2.636 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.607 3.939 -2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 67 4.786 5.743 -4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 67 5.560 4.554 -5.069 1.00 0.00 H new ATOM 1008 N ALA A 68 4.351 1.010 -1.679 1.00 0.00 N ATOM 1009 CA ALA A 68 4.714 0.166 -0.547 1.00 0.00 C ATOM 1010 C ALA A 68 5.207 -1.198 -1.016 1.00 0.00 C ATOM 1011 O ALA A 68 6.326 -1.605 -0.704 1.00 0.00 O ATOM 1012 CB ALA A 68 3.530 0.007 0.394 1.00 0.00 C ATOM 0 H ALA A 68 3.364 1.266 -1.714 1.00 0.00 H new ATOM 0 HA ALA A 68 5.528 0.652 -0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 68 3.816 -0.626 1.234 1.00 0.00 H new ATOM 0 HB2 ALA A 68 3.225 0.986 0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.699 -0.454 -0.141 1.00 0.00 H new ATOM 1018 N TYR A 69 4.365 -1.901 -1.766 1.00 0.00 N ATOM 1019 CA TYR A 69 4.714 -3.221 -2.275 1.00 0.00 C ATOM 1020 C TYR A 69 6.197 -3.295 -2.627 1.00 0.00 C ATOM 1021 O TYR A 69 6.953 -4.052 -2.018 1.00 0.00 O ATOM 1022 CB TYR A 69 3.870 -3.556 -3.506 1.00 0.00 C ATOM 1023 CG TYR A 69 3.994 -4.996 -3.952 1.00 0.00 C ATOM 1024 CD1 TYR A 69 3.588 -6.037 -3.127 1.00 0.00 C ATOM 1025 CD2 TYR A 69 4.519 -5.314 -5.198 1.00 0.00 C ATOM 1026 CE1 TYR A 69 3.700 -7.353 -3.530 1.00 0.00 C ATOM 1027 CE2 TYR A 69 4.634 -6.628 -5.610 1.00 0.00 C ATOM 1028 CZ TYR A 69 4.224 -7.644 -4.772 1.00 0.00 C ATOM 1029 OH TYR A 69 4.338 -8.954 -5.179 1.00 0.00 O ATOM 0 H TYR A 69 3.436 -1.578 -2.035 1.00 0.00 H new ATOM 0 HA TYR A 69 4.508 -3.950 -1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 69 2.824 -3.341 -3.288 1.00 0.00 H new ATOM 0 HB3 TYR A 69 4.166 -2.903 -4.327 1.00 0.00 H new ATOM 0 HD1 TYR A 69 3.178 -5.813 -2.153 1.00 0.00 H new ATOM 0 HD2 TYR A 69 4.843 -4.521 -5.856 1.00 0.00 H new ATOM 0 HE1 TYR A 69 3.379 -8.150 -2.876 1.00 0.00 H new ATOM 0 HE2 TYR A 69 5.043 -6.858 -6.583 1.00 0.00 H new ATOM 0 HH TYR A 69 4.725 -8.984 -6.079 1.00 0.00 H new ATOM 1039 N GLN A 70 6.605 -2.503 -3.613 1.00 0.00 N ATOM 1040 CA GLN A 70 7.997 -2.478 -4.046 1.00 0.00 C ATOM 1041 C GLN A 70 8.934 -2.291 -2.857 1.00 0.00 C ATOM 1042 O GLN A 70 9.764 -3.152 -2.565 1.00 0.00 O ATOM 1043 CB GLN A 70 8.217 -1.357 -5.063 1.00 0.00 C ATOM 1044 CG GLN A 70 7.259 -1.410 -6.242 1.00 0.00 C ATOM 1045 CD GLN A 70 7.806 -0.712 -7.472 1.00 0.00 C ATOM 1046 OE1 GLN A 70 7.765 0.515 -7.573 1.00 0.00 O ATOM 1047 NE2 GLN A 70 8.325 -1.491 -8.414 1.00 0.00 N ATOM 0 H GLN A 70 5.992 -1.870 -4.127 1.00 0.00 H new ATOM 0 HA GLN A 70 8.222 -3.435 -4.516 1.00 0.00 H new ATOM 0 HB2 GLN A 70 8.109 -0.396 -4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.240 -1.410 -5.434 1.00 0.00 H new ATOM 0 HG2 GLN A 70 7.045 -2.451 -6.485 1.00 0.00 H new ATOM 0 HG3 GLN A 70 6.313 -0.948 -5.958 1.00 0.00 H new ATOM 0 HE21 GLN A 70 8.338 -2.503 -8.289 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.710 -1.077 -9.263 1.00 0.00 H new ATOM 1056 N LYS A 71 8.796 -1.160 -2.173 1.00 0.00 N ATOM 1057 CA LYS A 71 9.629 -0.860 -1.014 1.00 0.00 C ATOM 1058 C LYS A 71 9.805 -2.094 -0.136 1.00 0.00 C ATOM 1059 O LYS A 71 10.892 -2.348 0.385 1.00 0.00 O ATOM 1060 CB LYS A 71 9.010 0.277 -0.197 1.00 0.00 C ATOM 1061 CG LYS A 71 9.320 1.659 -0.745 1.00 0.00 C ATOM 1062 CD LYS A 71 10.813 1.938 -0.741 1.00 0.00 C ATOM 1063 CE LYS A 71 11.106 3.408 -1.003 1.00 0.00 C ATOM 1064 NZ LYS A 71 11.045 3.736 -2.454 1.00 0.00 N ATOM 0 H LYS A 71 8.115 -0.436 -2.401 1.00 0.00 H new ATOM 0 HA LYS A 71 10.610 -0.549 -1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 71 7.929 0.143 -0.164 1.00 0.00 H new ATOM 0 HB3 LYS A 71 9.370 0.213 0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 71 8.936 1.743 -1.762 1.00 0.00 H new ATOM 0 HG3 LYS A 71 8.807 2.412 -0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 71 11.236 1.647 0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 71 11.300 1.328 -1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 71 10.388 4.024 -0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 71 12.094 3.656 -0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 11.250 4.746 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 11.748 3.167 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 10.094 3.524 -2.818 1.00 0.00 H new ATOM 1078 N LEU A 72 8.731 -2.860 0.023 1.00 0.00 N ATOM 1079 CA LEU A 72 8.768 -4.070 0.837 1.00 0.00 C ATOM 1080 C LEU A 72 9.654 -5.133 0.194 1.00 0.00 C ATOM 1081 O LEU A 72 10.465 -5.770 0.866 1.00 0.00 O ATOM 1082 CB LEU A 72 7.354 -4.619 1.034 1.00 0.00 C ATOM 1083 CG LEU A 72 6.578 -4.062 2.228 1.00 0.00 C ATOM 1084 CD1 LEU A 72 5.093 -4.356 2.083 1.00 0.00 C ATOM 1085 CD2 LEU A 72 7.114 -4.640 3.529 1.00 0.00 C ATOM 0 H LEU A 72 7.824 -2.665 -0.401 1.00 0.00 H new ATOM 0 HA LEU A 72 9.190 -3.812 1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 72 6.780 -4.421 0.129 1.00 0.00 H new ATOM 0 HB3 LEU A 72 7.418 -5.702 1.141 1.00 0.00 H new ATOM 0 HG LEU A 72 6.713 -2.981 2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 72 4.557 -3.952 2.942 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.718 -3.893 1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 72 4.939 -5.434 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 72 6.550 -4.232 4.368 1.00 0.00 H new ATOM 0 HD22 LEU A 72 7.010 -5.725 3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 72 8.166 -4.377 3.638 1.00 0.00 H new ATOM 1097 N LEU A 73 9.494 -5.316 -1.112 1.00 0.00 N ATOM 1098 CA LEU A 73 10.280 -6.300 -1.848 1.00 0.00 C ATOM 1099 C LEU A 73 11.763 -5.942 -1.823 1.00 0.00 C ATOM 1100 O LEU A 73 12.625 -6.820 -1.784 1.00 0.00 O ATOM 1101 CB LEU A 73 9.791 -6.395 -3.294 1.00 0.00 C ATOM 1102 CG LEU A 73 8.281 -6.544 -3.484 1.00 0.00 C ATOM 1103 CD1 LEU A 73 7.859 -6.016 -4.846 1.00 0.00 C ATOM 1104 CD2 LEU A 73 7.865 -7.999 -3.322 1.00 0.00 C ATOM 0 H LEU A 73 8.827 -4.796 -1.683 1.00 0.00 H new ATOM 0 HA LEU A 73 10.151 -7.268 -1.363 1.00 0.00 H new ATOM 0 HB2 LEU A 73 10.117 -5.502 -3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.282 -7.245 -3.767 1.00 0.00 H new ATOM 0 HG LEU A 73 7.778 -5.955 -2.717 1.00 0.00 H new ATOM 0 HD11 LEU A 73 6.781 -6.131 -4.963 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.122 -4.961 -4.925 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.370 -6.577 -5.628 1.00 0.00 H new ATOM 0 HD21 LEU A 73 6.787 -8.087 -3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.377 -8.609 -4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.132 -8.345 -2.323 1.00 0.00 H new ATOM 1116 N LYS A 74 12.053 -4.645 -1.844 1.00 0.00 N ATOM 1117 CA LYS A 74 13.430 -4.168 -1.820 1.00 0.00 C ATOM 1118 C LYS A 74 13.985 -4.177 -0.399 1.00 0.00 C ATOM 1119 O LYS A 74 14.935 -4.899 -0.098 1.00 0.00 O ATOM 1120 CB LYS A 74 13.513 -2.755 -2.402 1.00 0.00 C ATOM 1121 CG LYS A 74 13.144 -2.681 -3.874 1.00 0.00 C ATOM 1122 CD LYS A 74 14.295 -3.127 -4.760 1.00 0.00 C ATOM 1123 CE LYS A 74 13.853 -3.290 -6.207 1.00 0.00 C ATOM 1124 NZ LYS A 74 14.950 -3.816 -7.065 1.00 0.00 N ATOM 0 H LYS A 74 11.352 -3.905 -1.878 1.00 0.00 H new ATOM 0 HA LYS A 74 14.031 -4.842 -2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 74 12.851 -2.099 -1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 74 14.526 -2.376 -2.271 1.00 0.00 H new ATOM 0 HG2 LYS A 74 12.273 -3.308 -4.064 1.00 0.00 H new ATOM 0 HG3 LYS A 74 12.862 -1.659 -4.129 1.00 0.00 H new ATOM 0 HD2 LYS A 74 15.102 -2.397 -4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 74 14.694 -4.072 -4.392 1.00 0.00 H new ATOM 0 HE2 LYS A 74 13.000 -3.967 -6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 74 13.518 -2.328 -6.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 14.610 -3.913 -8.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 15.755 -3.158 -7.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 15.253 -4.745 -6.710 1.00 0.00 H new