USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 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 Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0699 USER MOD Single : A 20 TYR OH : rot 180:sc=-0.00154 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0345 X(o=-0.035,f=-0.0038) USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.267) USER MOD Single : A 30 THR OG1 : rot 180:sc=-0.000321 USER MOD Single : A 31 TYR OH : rot -130:sc= -0.0545 USER MOD Single : A 33 ASN : amide:sc= -6.06! C(o=-6.1!,f=-13!) USER MOD Single : A 34 LYS NZ :NH3+ 163:sc= -0.0128 (180deg=-0.273) USER MOD Single : A 36 ASN : amide:sc= -0.038 X(o=-0.038,f=0) USER MOD Single : A 39 ASN : amide:sc= -1.7! C(o=-1.7!,f=-4.4!) USER MOD Single : A 44 SER OG : rot -54:sc= 1.92 USER MOD Single : A 45 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.46) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.698 USER MOD Single : A 51 SER OG : rot 161:sc= -1.11 USER MOD Single : A 52 HIS :FLIP no HE2:sc= -5.59! C(o=-7.9!,f=-5.6!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.439 3.872 -2.248 1.00 0.00 N ATOM 66 CA VAL A 6 -4.632 4.019 -0.815 1.00 0.00 C ATOM 67 C VAL A 6 -3.943 5.301 -0.342 1.00 0.00 C ATOM 68 O VAL A 6 -2.797 5.565 -0.704 1.00 0.00 O ATOM 69 CB VAL A 6 -4.132 2.769 -0.088 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.444 1.506 -0.893 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.636 2.871 0.213 1.00 0.00 C ATOM 0 HA VAL A 6 -5.692 4.113 -0.580 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.661 2.700 0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.078 0.632 -0.354 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.522 1.421 -1.034 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.955 1.564 -1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.307 1.970 0.730 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.083 2.976 -0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.450 3.740 0.845 1.00 0.00 H new ATOM 81 N ASP A 7 -4.670 6.064 0.460 1.00 0.00 N ATOM 82 CA ASP A 7 -4.144 7.312 0.988 1.00 0.00 C ATOM 83 C ASP A 7 -3.247 7.014 2.190 1.00 0.00 C ATOM 84 O ASP A 7 -3.628 6.258 3.082 1.00 0.00 O ATOM 85 CB ASP A 7 -5.274 8.232 1.456 1.00 0.00 C ATOM 86 CG ASP A 7 -4.948 9.727 1.418 1.00 0.00 C ATOM 87 OD1 ASP A 7 -3.829 10.127 1.062 1.00 0.00 O ATOM 88 OD2 ASP A 7 -5.912 10.504 1.777 1.00 0.00 O ATOM 0 H ASP A 7 -5.620 5.842 0.758 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.584 7.805 0.194 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.151 8.051 0.835 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.545 7.960 2.476 1.00 0.00 H new ATOM 93 N CYS A 8 -2.071 7.625 2.176 1.00 0.00 N ATOM 94 CA CYS A 8 -1.116 7.435 3.255 1.00 0.00 C ATOM 95 C CYS A 8 -1.075 8.716 4.092 1.00 0.00 C ATOM 96 O CYS A 8 -0.169 8.904 4.902 1.00 0.00 O ATOM 97 CB CYS A 8 0.268 7.056 2.725 1.00 0.00 C ATOM 98 SG CYS A 8 1.105 5.719 3.653 1.00 0.00 S ATOM 0 H CYS A 8 -1.758 8.252 1.435 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.434 6.602 3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.172 6.751 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.903 7.942 2.740 1.00 0.00 H new ATOM 102 N SER A 9 -2.068 9.564 3.866 1.00 0.00 N ATOM 103 CA SER A 9 -2.157 10.821 4.589 1.00 0.00 C ATOM 104 C SER A 9 -2.785 10.590 5.964 1.00 0.00 C ATOM 105 O SER A 9 -2.623 11.407 6.870 1.00 0.00 O ATOM 106 CB SER A 9 -2.968 11.853 3.801 1.00 0.00 C ATOM 107 OG SER A 9 -2.389 13.153 3.873 1.00 0.00 O ATOM 0 H SER A 9 -2.817 9.405 3.193 1.00 0.00 H new ATOM 0 HA SER A 9 -1.148 11.214 4.719 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.034 11.543 2.758 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.986 11.887 4.189 1.00 0.00 H new ATOM 0 HG SER A 9 -2.934 13.783 3.357 1.00 0.00 H new ATOM 112 N GLU A 10 -3.489 9.474 6.079 1.00 0.00 N ATOM 113 CA GLU A 10 -4.143 9.126 7.329 1.00 0.00 C ATOM 114 C GLU A 10 -3.358 8.027 8.050 1.00 0.00 C ATOM 115 O GLU A 10 -3.624 7.732 9.213 1.00 0.00 O ATOM 116 CB GLU A 10 -5.592 8.697 7.090 1.00 0.00 C ATOM 117 CG GLU A 10 -6.406 9.839 6.476 1.00 0.00 C ATOM 118 CD GLU A 10 -7.817 9.884 7.066 1.00 0.00 C ATOM 119 OE1 GLU A 10 -8.023 10.472 8.138 1.00 0.00 O ATOM 120 OE2 GLU A 10 -8.720 9.281 6.367 1.00 0.00 O ATOM 0 H GLU A 10 -3.621 8.798 5.326 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.161 10.011 7.965 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.615 7.832 6.427 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.044 8.389 8.033 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.902 10.788 6.657 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.464 9.709 5.395 1.00 0.00 H new ATOM 126 N TYR A 11 -2.408 7.453 7.328 1.00 0.00 N ATOM 127 CA TYR A 11 -1.583 6.393 7.883 1.00 0.00 C ATOM 128 C TYR A 11 -0.103 6.634 7.580 1.00 0.00 C ATOM 129 O TYR A 11 0.412 6.157 6.569 1.00 0.00 O ATOM 130 CB TYR A 11 -2.030 5.103 7.192 1.00 0.00 C ATOM 131 CG TYR A 11 -3.437 4.645 7.579 1.00 0.00 C ATOM 132 CD1 TYR A 11 -4.537 5.163 6.925 1.00 0.00 C ATOM 133 CD2 TYR A 11 -3.608 3.714 8.584 1.00 0.00 C ATOM 134 CE1 TYR A 11 -5.861 4.731 7.290 1.00 0.00 C ATOM 135 CE2 TYR A 11 -4.933 3.283 8.949 1.00 0.00 C ATOM 136 CZ TYR A 11 -5.993 3.812 8.284 1.00 0.00 C ATOM 137 OH TYR A 11 -7.245 3.405 8.629 1.00 0.00 O ATOM 0 H TYR A 11 -2.191 7.702 6.363 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.696 6.347 8.966 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.991 5.249 6.113 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.322 4.310 7.433 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.404 5.892 6.140 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.748 3.309 9.097 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.730 5.128 6.786 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.081 2.556 9.734 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.187 2.746 9.352 1.00 0.00 H new ATOM 146 N PRO A 12 0.556 7.392 8.497 1.00 0.00 N ATOM 147 CA PRO A 12 1.966 7.701 8.337 1.00 0.00 C ATOM 148 C PRO A 12 2.835 6.486 8.666 1.00 0.00 C ATOM 149 O PRO A 12 2.389 5.567 9.351 1.00 0.00 O ATOM 150 CB PRO A 12 2.218 8.880 9.263 1.00 0.00 C ATOM 151 CG PRO A 12 1.060 8.889 10.248 1.00 0.00 C ATOM 152 CD PRO A 12 -0.023 7.972 9.705 1.00 0.00 C ATOM 0 HA PRO A 12 2.227 7.956 7.310 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.171 8.773 9.781 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.262 9.814 8.703 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.391 8.549 11.229 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.675 9.901 10.375 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.288 7.200 10.428 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.935 8.525 9.481 1.00 0.00 H new ATOM 157 N LYS A 13 4.060 6.521 8.163 1.00 0.00 N ATOM 158 CA LYS A 13 4.996 5.434 8.395 1.00 0.00 C ATOM 159 C LYS A 13 5.282 5.324 9.895 1.00 0.00 C ATOM 160 O LYS A 13 5.776 4.299 10.362 1.00 0.00 O ATOM 161 CB LYS A 13 6.252 5.616 7.541 1.00 0.00 C ATOM 162 CG LYS A 13 7.193 6.648 8.164 1.00 0.00 C ATOM 163 CD LYS A 13 8.588 6.059 8.381 1.00 0.00 C ATOM 164 CE LYS A 13 8.941 6.016 9.869 1.00 0.00 C ATOM 165 NZ LYS A 13 9.648 4.758 10.198 1.00 0.00 N ATOM 0 H LYS A 13 4.426 7.285 7.595 1.00 0.00 H new ATOM 0 HA LYS A 13 4.562 4.484 8.082 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.769 4.662 7.440 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.971 5.934 6.537 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.260 7.522 7.516 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.786 6.988 9.116 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.630 5.053 7.965 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.326 6.657 7.846 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.568 6.870 10.125 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.033 6.097 10.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.880 4.745 11.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.037 3.947 9.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.524 4.696 9.641 1.00 0.00 H new ATOM 175 N ASP A 14 4.959 6.395 10.606 1.00 0.00 N ATOM 176 CA ASP A 14 5.175 6.431 12.042 1.00 0.00 C ATOM 177 C ASP A 14 4.016 5.724 12.746 1.00 0.00 C ATOM 178 O ASP A 14 4.217 4.714 13.420 1.00 0.00 O ATOM 179 CB ASP A 14 5.230 7.872 12.554 1.00 0.00 C ATOM 180 CG ASP A 14 6.202 8.110 13.712 1.00 0.00 C ATOM 181 OD1 ASP A 14 7.385 7.745 13.638 1.00 0.00 O ATOM 182 OD2 ASP A 14 5.694 8.707 14.736 1.00 0.00 O ATOM 0 H ASP A 14 4.550 7.243 10.214 1.00 0.00 H new ATOM 0 HA ASP A 14 6.123 5.936 12.253 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.507 8.525 11.727 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.230 8.167 12.872 1.00 0.00 H new ATOM 187 N ALA A 15 2.827 6.281 12.566 1.00 0.00 N ATOM 188 CA ALA A 15 1.635 5.716 13.176 1.00 0.00 C ATOM 189 C ALA A 15 1.163 4.518 12.350 1.00 0.00 C ATOM 190 O ALA A 15 0.073 4.543 11.782 1.00 0.00 O ATOM 191 CB ALA A 15 0.562 6.800 13.298 1.00 0.00 C ATOM 0 H ALA A 15 2.664 7.118 12.006 1.00 0.00 H new ATOM 0 HA ALA A 15 1.852 5.357 14.182 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.332 6.377 13.755 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.936 7.614 13.918 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.317 7.182 12.307 1.00 0.00 H new ATOM 197 N CYS A 16 2.009 3.499 12.308 1.00 0.00 N ATOM 198 CA CYS A 16 1.692 2.295 11.560 1.00 0.00 C ATOM 199 C CYS A 16 2.091 1.085 12.406 1.00 0.00 C ATOM 200 O CYS A 16 3.194 0.558 12.264 1.00 0.00 O ATOM 201 CB CYS A 16 2.374 2.283 10.191 1.00 0.00 C ATOM 202 SG CYS A 16 1.231 2.346 8.762 1.00 0.00 S ATOM 0 H CYS A 16 2.913 3.483 12.780 1.00 0.00 H new ATOM 0 HA CYS A 16 0.621 2.260 11.360 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.054 3.133 10.132 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.983 1.382 10.112 1.00 0.00 H new ATOM 206 N THR A 17 1.172 0.678 13.270 1.00 0.00 N ATOM 207 CA THR A 17 1.414 -0.460 14.140 1.00 0.00 C ATOM 208 C THR A 17 1.576 -1.739 13.314 1.00 0.00 C ATOM 209 O THR A 17 2.038 -1.690 12.175 1.00 0.00 O ATOM 210 CB THR A 17 0.269 -0.533 15.153 1.00 0.00 C ATOM 211 OG1 THR A 17 -0.058 0.831 15.405 1.00 0.00 O ATOM 212 CG2 THR A 17 0.725 -1.065 16.514 1.00 0.00 C ATOM 0 H THR A 17 0.258 1.116 13.386 1.00 0.00 H new ATOM 0 HA THR A 17 2.348 -0.345 14.690 1.00 0.00 H new ATOM 0 HB THR A 17 -0.523 -1.171 14.761 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.794 0.877 16.051 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.125 -1.097 17.196 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.132 -2.069 16.394 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.493 -0.408 16.922 1.00 0.00 H new ATOM 220 N LEU A 18 1.187 -2.850 13.921 1.00 0.00 N ATOM 221 CA LEU A 18 1.284 -4.139 13.254 1.00 0.00 C ATOM 222 C LEU A 18 0.092 -4.311 12.311 1.00 0.00 C ATOM 223 O LEU A 18 -0.643 -5.292 12.407 1.00 0.00 O ATOM 224 CB LEU A 18 1.423 -5.263 14.282 1.00 0.00 C ATOM 225 CG LEU A 18 2.809 -5.434 14.908 1.00 0.00 C ATOM 226 CD1 LEU A 18 2.702 -5.911 16.357 1.00 0.00 C ATOM 227 CD2 LEU A 18 3.681 -6.364 14.061 1.00 0.00 C ATOM 0 H LEU A 18 0.804 -2.886 14.866 1.00 0.00 H new ATOM 0 HA LEU A 18 2.184 -4.185 12.641 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.704 -5.087 15.082 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.144 -6.202 13.804 1.00 0.00 H new ATOM 0 HG LEU A 18 3.298 -4.460 14.926 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.701 -6.024 16.778 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.143 -5.179 16.941 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.185 -6.870 16.387 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.661 -6.469 14.527 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.206 -7.343 13.989 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.798 -5.944 13.062 1.00 0.00 H new ATOM 238 N GLU A 19 -0.062 -3.341 11.422 1.00 0.00 N ATOM 239 CA GLU A 19 -1.152 -3.374 10.461 1.00 0.00 C ATOM 240 C GLU A 19 -0.738 -4.156 9.214 1.00 0.00 C ATOM 241 O GLU A 19 -0.013 -3.640 8.365 1.00 0.00 O ATOM 242 CB GLU A 19 -1.603 -1.958 10.095 1.00 0.00 C ATOM 243 CG GLU A 19 -2.762 -1.504 10.985 1.00 0.00 C ATOM 244 CD GLU A 19 -2.259 -1.078 12.366 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.046 -1.107 12.620 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.179 -0.703 13.189 1.00 0.00 O ATOM 0 H GLU A 19 0.549 -2.528 11.347 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.999 -3.883 10.920 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.766 -1.267 10.201 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.910 -1.929 9.049 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.284 -0.672 10.512 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.483 -2.315 11.091 1.00 0.00 H new ATOM 252 N TYR A 20 -1.217 -5.390 9.142 1.00 0.00 N ATOM 253 CA TYR A 20 -0.905 -6.248 8.013 1.00 0.00 C ATOM 254 C TYR A 20 -2.017 -6.199 6.963 1.00 0.00 C ATOM 255 O TYR A 20 -3.158 -6.566 7.243 1.00 0.00 O ATOM 256 CB TYR A 20 -0.814 -7.669 8.575 1.00 0.00 C ATOM 257 CG TYR A 20 -1.244 -8.757 7.590 1.00 0.00 C ATOM 258 CD1 TYR A 20 -0.492 -9.001 6.460 1.00 0.00 C ATOM 259 CD2 TYR A 20 -2.386 -9.495 7.832 1.00 0.00 C ATOM 260 CE1 TYR A 20 -0.897 -10.025 5.532 1.00 0.00 C ATOM 261 CE2 TYR A 20 -2.791 -10.519 6.904 1.00 0.00 C ATOM 262 CZ TYR A 20 -2.026 -10.734 5.800 1.00 0.00 C ATOM 263 OH TYR A 20 -2.410 -11.702 4.924 1.00 0.00 O ATOM 0 H TYR A 20 -1.819 -5.815 9.848 1.00 0.00 H new ATOM 0 HA TYR A 20 0.020 -5.928 7.532 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.213 -7.860 8.886 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.435 -7.736 9.468 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.401 -8.424 6.271 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.975 -9.304 8.717 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.317 -10.225 4.643 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.682 -11.103 7.081 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.233 -12.126 5.245 1.00 0.00 H new ATOM 272 N ARG A 21 -1.646 -5.743 5.775 1.00 0.00 N ATOM 273 CA ARG A 21 -2.597 -5.640 4.682 1.00 0.00 C ATOM 274 C ARG A 21 -1.897 -5.885 3.344 1.00 0.00 C ATOM 275 O ARG A 21 -1.120 -5.049 2.884 1.00 0.00 O ATOM 276 CB ARG A 21 -3.263 -4.263 4.658 1.00 0.00 C ATOM 277 CG ARG A 21 -4.257 -4.114 5.811 1.00 0.00 C ATOM 278 CD ARG A 21 -3.657 -3.286 6.948 1.00 0.00 C ATOM 279 NE ARG A 21 -4.496 -3.410 8.162 1.00 0.00 N ATOM 280 CZ ARG A 21 -5.673 -2.791 8.327 1.00 0.00 C ATOM 281 NH1 ARG A 21 -6.157 -2.002 7.359 1.00 0.00 N ATOM 282 NH2 ARG A 21 -6.366 -2.961 9.462 1.00 0.00 N ATOM 0 H ARG A 21 -0.699 -5.441 5.546 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.364 -6.398 4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.502 -3.486 4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.779 -4.121 3.708 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.168 -3.637 5.451 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.538 -5.099 6.183 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.643 -3.625 7.160 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.587 -2.240 6.650 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.157 -4.003 8.919 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.630 -1.872 6.496 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.053 -1.531 7.485 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.997 -3.561 10.200 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.262 -2.490 9.588 1.00 0.00 H new ATOM 293 N PRO A 22 -2.205 -7.064 2.740 1.00 0.00 N ATOM 294 CA PRO A 22 -1.614 -7.429 1.464 1.00 0.00 C ATOM 295 C PRO A 22 -2.250 -6.638 0.319 1.00 0.00 C ATOM 296 O PRO A 22 -3.469 -6.489 0.265 1.00 0.00 O ATOM 297 CB PRO A 22 -1.834 -8.928 1.343 1.00 0.00 C ATOM 298 CG PRO A 22 -2.940 -9.269 2.328 1.00 0.00 C ATOM 299 CD PRO A 22 -3.121 -8.078 3.255 1.00 0.00 C ATOM 0 HA PRO A 22 -0.552 -7.190 1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.119 -9.200 0.327 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.921 -9.477 1.576 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.868 -9.486 1.800 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.682 -10.161 2.898 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.151 -7.722 3.246 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.883 -8.339 4.286 1.00 0.00 H new ATOM 304 N LEU A 23 -1.394 -6.150 -0.567 1.00 0.00 N ATOM 305 CA LEU A 23 -1.856 -5.378 -1.707 1.00 0.00 C ATOM 306 C LEU A 23 -1.023 -5.743 -2.937 1.00 0.00 C ATOM 307 O LEU A 23 -0.014 -6.438 -2.824 1.00 0.00 O ATOM 308 CB LEU A 23 -1.848 -3.884 -1.381 1.00 0.00 C ATOM 309 CG LEU A 23 -2.457 -3.487 -0.034 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.366 -3.124 0.975 1.00 0.00 C ATOM 311 CD2 LEU A 23 -3.478 -2.361 -0.204 1.00 0.00 C ATOM 0 H LEU A 23 -0.383 -6.275 -0.518 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.892 -5.625 -1.939 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.817 -3.532 -1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.386 -3.358 -2.170 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.992 -4.348 0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.826 -2.846 1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.711 -3.982 1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.783 -2.285 0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.895 -2.098 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.989 -1.488 -0.637 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.279 -2.693 -0.865 1.00 0.00 H new ATOM 322 N CYS A 24 -1.476 -5.259 -4.085 1.00 0.00 N ATOM 323 CA CYS A 24 -0.784 -5.526 -5.334 1.00 0.00 C ATOM 324 C CYS A 24 -0.585 -4.197 -6.066 1.00 0.00 C ATOM 325 O CYS A 24 -1.468 -3.341 -6.057 1.00 0.00 O ATOM 326 CB CYS A 24 -1.540 -6.542 -6.193 1.00 0.00 C ATOM 327 SG CYS A 24 -0.734 -6.954 -7.783 1.00 0.00 S ATOM 0 H CYS A 24 -2.313 -4.684 -4.176 1.00 0.00 H new ATOM 0 HA CYS A 24 0.187 -5.975 -5.126 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.667 -7.459 -5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.537 -6.153 -6.398 1.00 0.00 H new ATOM 331 N GLY A 25 0.580 -4.067 -6.684 1.00 0.00 N ATOM 332 CA GLY A 25 0.906 -2.858 -7.419 1.00 0.00 C ATOM 333 C GLY A 25 0.786 -3.084 -8.928 1.00 0.00 C ATOM 334 O GLY A 25 0.784 -4.223 -9.390 1.00 0.00 O ATOM 0 H GLY A 25 1.310 -4.780 -6.690 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.239 -2.052 -7.114 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.920 -2.542 -7.175 1.00 0.00 H new ATOM 338 N SER A 26 0.687 -1.979 -9.652 1.00 0.00 N ATOM 339 CA SER A 26 0.566 -2.043 -11.100 1.00 0.00 C ATOM 340 C SER A 26 1.784 -2.752 -11.696 1.00 0.00 C ATOM 341 O SER A 26 1.683 -3.390 -12.743 1.00 0.00 O ATOM 342 CB SER A 26 0.420 -0.644 -11.702 1.00 0.00 C ATOM 343 OG SER A 26 0.664 -0.639 -13.106 1.00 0.00 O ATOM 0 H SER A 26 0.688 -1.035 -9.265 1.00 0.00 H new ATOM 0 HA SER A 26 -0.332 -2.610 -11.344 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.585 -0.269 -11.507 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.115 0.037 -11.211 1.00 0.00 H new ATOM 0 HG SER A 26 0.560 0.272 -13.453 1.00 0.00 H new ATOM 348 N ASP A 27 2.905 -2.619 -11.004 1.00 0.00 N ATOM 349 CA ASP A 27 4.140 -3.240 -11.452 1.00 0.00 C ATOM 350 C ASP A 27 4.099 -4.736 -11.130 1.00 0.00 C ATOM 351 O ASP A 27 4.996 -5.482 -11.520 1.00 0.00 O ATOM 352 CB ASP A 27 5.350 -2.635 -10.739 1.00 0.00 C ATOM 353 CG ASP A 27 5.376 -2.838 -9.223 1.00 0.00 C ATOM 354 OD1 ASP A 27 4.378 -2.593 -8.529 1.00 0.00 O ATOM 355 OD2 ASP A 27 6.495 -3.272 -8.750 1.00 0.00 O ATOM 0 H ASP A 27 2.984 -2.090 -10.136 1.00 0.00 H new ATOM 0 HA ASP A 27 4.233 -3.072 -12.525 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.256 -3.067 -11.164 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.378 -1.566 -10.948 1.00 0.00 H new ATOM 360 N ASN A 28 3.051 -5.128 -10.422 1.00 0.00 N ATOM 361 CA ASN A 28 2.882 -6.520 -10.044 1.00 0.00 C ATOM 362 C ASN A 28 3.682 -6.798 -8.769 1.00 0.00 C ATOM 363 O ASN A 28 4.270 -7.869 -8.622 1.00 0.00 O ATOM 364 CB ASN A 28 3.398 -7.455 -11.139 1.00 0.00 C ATOM 365 CG ASN A 28 2.724 -8.826 -11.052 1.00 0.00 C ATOM 366 OD1 ASN A 28 3.193 -9.736 -10.390 1.00 0.00 O ATOM 367 ND2 ASN A 28 1.600 -8.922 -11.757 1.00 0.00 N ATOM 0 H ASN A 28 2.310 -4.506 -10.100 1.00 0.00 H new ATOM 0 HA ASN A 28 1.818 -6.700 -9.888 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.208 -7.014 -12.118 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.478 -7.570 -11.045 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.076 -9.797 -11.764 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.262 -8.121 -12.290 1.00 0.00 H new ATOM 373 N LYS A 29 3.679 -5.816 -7.880 1.00 0.00 N ATOM 374 CA LYS A 29 4.397 -5.941 -6.623 1.00 0.00 C ATOM 375 C LYS A 29 3.454 -6.500 -5.555 1.00 0.00 C ATOM 376 O LYS A 29 2.241 -6.318 -5.637 1.00 0.00 O ATOM 377 CB LYS A 29 5.040 -4.608 -6.239 1.00 0.00 C ATOM 378 CG LYS A 29 6.343 -4.829 -5.467 1.00 0.00 C ATOM 379 CD LYS A 29 7.326 -3.682 -5.708 1.00 0.00 C ATOM 380 CE LYS A 29 7.319 -2.699 -4.536 1.00 0.00 C ATOM 381 NZ LYS A 29 8.576 -1.918 -4.507 1.00 0.00 N ATOM 0 H LYS A 29 3.190 -4.929 -8.005 1.00 0.00 H new ATOM 0 HA LYS A 29 5.220 -6.648 -6.723 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.240 -4.025 -7.138 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.347 -4.028 -5.630 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.129 -4.911 -4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.796 -5.771 -5.774 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.331 -4.082 -5.846 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.062 -3.159 -6.627 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.467 -2.025 -4.624 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.200 -3.242 -3.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.655 -1.421 -3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.386 -2.560 -4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.571 -1.224 -5.281 1.00 0.00 H new ATOM 391 N THR A 30 4.048 -7.169 -4.578 1.00 0.00 N ATOM 392 CA THR A 30 3.277 -7.756 -3.496 1.00 0.00 C ATOM 393 C THR A 30 3.561 -7.025 -2.182 1.00 0.00 C ATOM 394 O THR A 30 4.608 -7.227 -1.569 1.00 0.00 O ATOM 395 CB THR A 30 3.598 -9.250 -3.442 1.00 0.00 C ATOM 396 OG1 THR A 30 2.793 -9.816 -4.473 1.00 0.00 O ATOM 397 CG2 THR A 30 3.086 -9.914 -2.162 1.00 0.00 C ATOM 0 H THR A 30 5.055 -7.318 -4.513 1.00 0.00 H new ATOM 0 HA THR A 30 2.206 -7.646 -3.668 1.00 0.00 H new ATOM 0 HB THR A 30 4.676 -9.392 -3.518 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.941 -10.784 -4.509 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.340 -10.974 -2.175 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.549 -9.440 -1.296 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.003 -9.802 -2.102 1.00 0.00 H new ATOM 405 N TYR A 31 2.611 -6.191 -1.789 1.00 0.00 N ATOM 406 CA TYR A 31 2.745 -5.429 -0.558 1.00 0.00 C ATOM 407 C TYR A 31 2.157 -6.195 0.629 1.00 0.00 C ATOM 408 O TYR A 31 1.295 -7.053 0.451 1.00 0.00 O ATOM 409 CB TYR A 31 1.942 -4.143 -0.768 1.00 0.00 C ATOM 410 CG TYR A 31 2.308 -3.382 -2.043 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.556 -2.802 -2.167 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.393 -3.274 -3.070 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.900 -2.085 -3.367 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.738 -2.557 -4.270 1.00 0.00 C ATOM 415 CZ TYR A 31 2.975 -1.998 -4.360 1.00 0.00 C ATOM 416 OH TYR A 31 3.301 -1.321 -5.493 1.00 0.00 O ATOM 0 H TYR A 31 1.744 -6.025 -2.301 1.00 0.00 H new ATOM 0 HA TYR A 31 3.795 -5.235 -0.340 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.881 -4.390 -0.797 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.094 -3.488 0.090 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.273 -2.887 -1.364 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.418 -3.727 -2.974 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.872 -1.626 -3.476 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.030 -2.465 -5.081 1.00 0.00 H new ATOM 0 HH TYR A 31 2.592 -0.679 -5.706 1.00 0.00 H new ATOM 425 N GLY A 32 2.648 -5.857 1.811 1.00 0.00 N ATOM 426 CA GLY A 32 2.183 -6.502 3.027 1.00 0.00 C ATOM 427 C GLY A 32 1.420 -5.516 3.914 1.00 0.00 C ATOM 428 O GLY A 32 0.927 -5.886 4.978 1.00 0.00 O ATOM 0 H GLY A 32 3.364 -5.144 1.953 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.537 -7.343 2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.033 -6.907 3.576 1.00 0.00 H new ATOM 432 N ASN A 33 1.348 -4.280 3.443 1.00 0.00 N ATOM 433 CA ASN A 33 0.654 -3.238 4.179 1.00 0.00 C ATOM 434 C ASN A 33 0.617 -1.961 3.337 1.00 0.00 C ATOM 435 O ASN A 33 1.419 -1.795 2.420 1.00 0.00 O ATOM 436 CB ASN A 33 1.374 -2.919 5.491 1.00 0.00 C ATOM 437 CG ASN A 33 2.892 -2.977 5.312 1.00 0.00 C ATOM 438 OD1 ASN A 33 3.441 -3.912 4.753 1.00 0.00 O ATOM 439 ND2 ASN A 33 3.537 -1.929 5.816 1.00 0.00 N ATOM 0 H ASN A 33 1.759 -3.977 2.560 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.353 -3.593 4.397 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.083 -1.928 5.838 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.068 -3.628 6.260 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.553 -1.874 5.747 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.016 -1.180 6.272 1.00 0.00 H new ATOM 445 N LYS A 34 -0.323 -1.092 3.678 1.00 0.00 N ATOM 446 CA LYS A 34 -0.474 0.165 2.965 1.00 0.00 C ATOM 447 C LYS A 34 0.729 1.063 3.261 1.00 0.00 C ATOM 448 O LYS A 34 1.115 1.882 2.429 1.00 0.00 O ATOM 449 CB LYS A 34 -1.821 0.811 3.299 1.00 0.00 C ATOM 450 CG LYS A 34 -2.941 0.219 2.438 1.00 0.00 C ATOM 451 CD LYS A 34 -3.369 -1.151 2.966 1.00 0.00 C ATOM 452 CE LYS A 34 -4.238 -1.011 4.218 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.569 -0.469 3.866 1.00 0.00 N ATOM 0 H LYS A 34 -0.988 -1.234 4.439 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.486 -0.007 1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.050 0.660 4.354 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.763 1.887 3.137 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.796 0.894 2.432 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.602 0.126 1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.922 -1.686 2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.486 -1.747 3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.350 -1.982 4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.749 -0.353 4.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.233 -0.645 4.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.494 0.555 3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.917 -0.935 3.004 1.00 0.00 H new ATOM 463 N CYS A 35 1.287 0.877 4.448 1.00 0.00 N ATOM 464 CA CYS A 35 2.437 1.661 4.865 1.00 0.00 C ATOM 465 C CYS A 35 3.598 1.351 3.916 1.00 0.00 C ATOM 466 O CYS A 35 4.319 2.254 3.497 1.00 0.00 O ATOM 467 CB CYS A 35 2.807 1.392 6.325 1.00 0.00 C ATOM 468 SG CYS A 35 2.645 2.838 7.435 1.00 0.00 S ATOM 0 H CYS A 35 0.964 0.195 5.134 1.00 0.00 H new ATOM 0 HA CYS A 35 2.196 2.723 4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.175 0.588 6.703 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.836 1.034 6.365 1.00 0.00 H new ATOM 472 N ASN A 36 3.741 0.070 3.607 1.00 0.00 N ATOM 473 CA ASN A 36 4.801 -0.370 2.716 1.00 0.00 C ATOM 474 C ASN A 36 4.502 0.114 1.296 1.00 0.00 C ATOM 475 O ASN A 36 5.412 0.493 0.561 1.00 0.00 O ATOM 476 CB ASN A 36 4.896 -1.897 2.686 1.00 0.00 C ATOM 477 CG ASN A 36 6.347 -2.359 2.830 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.932 -2.944 1.933 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.894 -2.065 4.007 1.00 0.00 N ATOM 0 H ASN A 36 3.141 -0.676 3.958 1.00 0.00 H new ATOM 0 HA ASN A 36 5.742 0.043 3.081 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.295 -2.318 3.492 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.482 -2.272 1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.859 -2.331 4.202 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.348 -1.573 4.714 1.00 0.00 H new ATOM 485 N PHE A 37 3.222 0.085 0.953 1.00 0.00 N ATOM 486 CA PHE A 37 2.792 0.516 -0.367 1.00 0.00 C ATOM 487 C PHE A 37 3.128 1.991 -0.599 1.00 0.00 C ATOM 488 O PHE A 37 3.722 2.343 -1.617 1.00 0.00 O ATOM 489 CB PHE A 37 1.274 0.336 -0.423 1.00 0.00 C ATOM 490 CG PHE A 37 0.630 0.873 -1.703 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.802 0.213 -2.879 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.114 2.010 -1.663 1.00 0.00 C ATOM 493 CE1 PHE A 37 0.205 0.711 -4.067 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.711 2.509 -2.852 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.539 1.848 -4.029 1.00 0.00 C ATOM 0 H PHE A 37 2.470 -0.230 1.565 1.00 0.00 H new ATOM 0 HA PHE A 37 3.300 -0.069 -1.134 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.041 -0.724 -0.328 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.827 0.839 0.435 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.393 -0.690 -2.910 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.251 2.534 -0.728 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.342 0.186 -5.001 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.301 3.413 -2.822 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.993 2.227 -4.933 1.00 0.00 H new ATOM 504 N CYS A 38 2.734 2.812 0.363 1.00 0.00 N ATOM 505 CA CYS A 38 2.985 4.241 0.276 1.00 0.00 C ATOM 506 C CYS A 38 4.494 4.470 0.383 1.00 0.00 C ATOM 507 O CYS A 38 5.015 5.451 -0.144 1.00 0.00 O ATOM 508 CB CYS A 38 2.213 5.017 1.343 1.00 0.00 C ATOM 509 SG CYS A 38 2.664 4.605 3.069 1.00 0.00 S ATOM 0 H CYS A 38 2.243 2.515 1.206 1.00 0.00 H new ATOM 0 HA CYS A 38 2.628 4.618 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.375 6.083 1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.147 4.832 1.207 1.00 0.00 H new ATOM 513 N ASN A 39 5.153 3.548 1.070 1.00 0.00 N ATOM 514 CA ASN A 39 6.592 3.637 1.253 1.00 0.00 C ATOM 515 C ASN A 39 7.288 3.402 -0.089 1.00 0.00 C ATOM 516 O ASN A 39 8.196 4.144 -0.460 1.00 0.00 O ATOM 517 CB ASN A 39 7.088 2.575 2.235 1.00 0.00 C ATOM 518 CG ASN A 39 8.610 2.639 2.388 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.350 2.785 1.429 1.00 0.00 O ATOM 520 ND2 ASN A 39 9.033 2.519 3.643 1.00 0.00 N ATOM 0 H ASN A 39 4.717 2.736 1.507 1.00 0.00 H new ATOM 0 HA ASN A 39 6.822 4.627 1.646 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.615 2.722 3.206 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.795 1.585 1.885 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.031 2.547 3.849 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.359 2.399 4.399 1.00 0.00 H new ATOM 526 N ALA A 40 6.836 2.367 -0.781 1.00 0.00 N ATOM 527 CA ALA A 40 7.403 2.025 -2.074 1.00 0.00 C ATOM 528 C ALA A 40 6.956 3.056 -3.111 1.00 0.00 C ATOM 529 O ALA A 40 7.700 3.369 -4.040 1.00 0.00 O ATOM 530 CB ALA A 40 6.992 0.601 -2.452 1.00 0.00 C ATOM 0 H ALA A 40 6.083 1.753 -0.470 1.00 0.00 H new ATOM 0 HA ALA A 40 8.492 2.049 -2.034 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.418 0.345 -3.422 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.360 -0.096 -1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.905 0.538 -2.505 1.00 0.00 H new ATOM 536 N VAL A 41 5.744 3.555 -2.919 1.00 0.00 N ATOM 537 CA VAL A 41 5.189 4.544 -3.827 1.00 0.00 C ATOM 538 C VAL A 41 6.014 5.830 -3.739 1.00 0.00 C ATOM 539 O VAL A 41 6.320 6.445 -4.759 1.00 0.00 O ATOM 540 CB VAL A 41 3.707 4.763 -3.520 1.00 0.00 C ATOM 541 CG1 VAL A 41 3.240 6.134 -4.012 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.851 3.645 -4.119 1.00 0.00 C ATOM 0 H VAL A 41 5.130 3.293 -2.148 1.00 0.00 H new ATOM 0 HA VAL A 41 5.245 4.191 -4.857 1.00 0.00 H new ATOM 0 HB VAL A 41 3.583 4.736 -2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.183 6.263 -3.781 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.818 6.914 -3.517 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.387 6.203 -5.090 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.802 3.825 -3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.984 3.625 -5.201 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.157 2.687 -3.698 1.00 0.00 H new ATOM 552 N VAL A 42 6.349 6.198 -2.511 1.00 0.00 N ATOM 553 CA VAL A 42 7.131 7.400 -2.277 1.00 0.00 C ATOM 554 C VAL A 42 8.476 7.276 -2.997 1.00 0.00 C ATOM 555 O VAL A 42 9.003 8.262 -3.510 1.00 0.00 O ATOM 556 CB VAL A 42 7.279 7.643 -0.774 1.00 0.00 C ATOM 557 CG1 VAL A 42 8.680 7.261 -0.291 1.00 0.00 C ATOM 558 CG2 VAL A 42 6.955 9.096 -0.420 1.00 0.00 C ATOM 0 H VAL A 42 6.093 5.685 -1.668 1.00 0.00 H new ATOM 0 HA VAL A 42 6.622 8.273 -2.686 1.00 0.00 H new ATOM 0 HB VAL A 42 6.562 7.004 -0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.758 7.444 0.781 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.859 6.205 -0.493 1.00 0.00 H new ATOM 0 HG13 VAL A 42 9.422 7.862 -0.816 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.068 9.243 0.654 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.637 9.760 -0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.929 9.321 -0.711 1.00 0.00 H new ATOM 568 N GLU A 43 8.992 6.055 -3.013 1.00 0.00 N ATOM 569 CA GLU A 43 10.265 5.790 -3.662 1.00 0.00 C ATOM 570 C GLU A 43 10.089 5.763 -5.182 1.00 0.00 C ATOM 571 O GLU A 43 11.062 5.894 -5.925 1.00 0.00 O ATOM 572 CB GLU A 43 10.874 4.480 -3.158 1.00 0.00 C ATOM 573 CG GLU A 43 12.376 4.428 -3.446 1.00 0.00 C ATOM 574 CD GLU A 43 13.064 3.371 -2.579 1.00 0.00 C ATOM 575 OE1 GLU A 43 12.447 2.350 -2.240 1.00 0.00 O ATOM 576 OE2 GLU A 43 14.285 3.639 -2.260 1.00 0.00 O ATOM 0 H GLU A 43 8.552 5.239 -2.587 1.00 0.00 H new ATOM 0 HA GLU A 43 10.955 6.595 -3.409 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.702 4.383 -2.086 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.378 3.636 -3.638 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.540 4.202 -4.500 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.820 5.405 -3.256 1.00 0.00 H new ATOM 582 N SER A 44 8.844 5.594 -5.600 1.00 0.00 N ATOM 583 CA SER A 44 8.530 5.549 -7.017 1.00 0.00 C ATOM 584 C SER A 44 8.146 6.944 -7.513 1.00 0.00 C ATOM 585 O SER A 44 7.617 7.093 -8.613 1.00 0.00 O ATOM 586 CB SER A 44 7.401 4.556 -7.300 1.00 0.00 C ATOM 587 OG SER A 44 6.115 5.155 -7.155 1.00 0.00 O ATOM 0 H SER A 44 8.040 5.486 -4.982 1.00 0.00 H new ATOM 0 HA SER A 44 9.417 5.211 -7.553 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.507 4.165 -8.312 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.485 3.708 -6.620 1.00 0.00 H new ATOM 0 HG SER A 44 6.045 5.570 -6.270 1.00 0.00 H new ATOM 592 N ASN A 45 8.429 7.932 -6.677 1.00 0.00 N ATOM 593 CA ASN A 45 8.120 9.311 -7.016 1.00 0.00 C ATOM 594 C ASN A 45 6.603 9.513 -6.984 1.00 0.00 C ATOM 595 O ASN A 45 6.105 10.571 -7.365 1.00 0.00 O ATOM 596 CB ASN A 45 8.612 9.656 -8.424 1.00 0.00 C ATOM 597 CG ASN A 45 9.696 10.735 -8.376 1.00 0.00 C ATOM 598 OD1 ASN A 45 10.537 10.768 -7.493 1.00 0.00 O ATOM 599 ND2 ASN A 45 9.628 11.614 -9.372 1.00 0.00 N ATOM 0 H ASN A 45 8.869 7.805 -5.766 1.00 0.00 H new ATOM 0 HA ASN A 45 8.618 9.955 -6.291 1.00 0.00 H new ATOM 0 HB2 ASN A 45 9.006 8.761 -8.905 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.775 10.002 -9.031 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.306 12.374 -9.429 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.898 11.528 -10.079 1.00 0.00 H new ATOM 605 N GLY A 46 5.911 8.481 -6.524 1.00 0.00 N ATOM 606 CA GLY A 46 4.461 8.531 -6.437 1.00 0.00 C ATOM 607 C GLY A 46 3.816 8.031 -7.731 1.00 0.00 C ATOM 608 O GLY A 46 2.628 8.248 -7.960 1.00 0.00 O ATOM 0 H GLY A 46 6.327 7.605 -6.208 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.122 7.922 -5.599 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.140 9.554 -6.238 1.00 0.00 H new ATOM 612 N THR A 47 4.629 7.372 -8.544 1.00 0.00 N ATOM 613 CA THR A 47 4.153 6.840 -9.809 1.00 0.00 C ATOM 614 C THR A 47 3.432 5.508 -9.590 1.00 0.00 C ATOM 615 O THR A 47 2.273 5.355 -9.971 1.00 0.00 O ATOM 616 CB THR A 47 5.348 6.735 -10.759 1.00 0.00 C ATOM 617 OG1 THR A 47 5.680 8.090 -11.049 1.00 0.00 O ATOM 618 CG2 THR A 47 4.967 6.145 -12.118 1.00 0.00 C ATOM 0 H THR A 47 5.615 7.195 -8.351 1.00 0.00 H new ATOM 0 HA THR A 47 3.416 7.502 -10.264 1.00 0.00 H new ATOM 0 HB THR A 47 6.122 6.119 -10.301 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.447 8.116 -11.658 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.851 6.093 -12.753 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.561 5.143 -11.979 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.217 6.778 -12.592 1.00 0.00 H new ATOM 626 N LEU A 48 4.149 4.578 -8.977 1.00 0.00 N ATOM 627 CA LEU A 48 3.593 3.263 -8.704 1.00 0.00 C ATOM 628 C LEU A 48 2.138 3.414 -8.256 1.00 0.00 C ATOM 629 O LEU A 48 1.782 4.398 -7.609 1.00 0.00 O ATOM 630 CB LEU A 48 4.469 2.509 -7.702 1.00 0.00 C ATOM 631 CG LEU A 48 4.396 0.982 -7.764 1.00 0.00 C ATOM 632 CD1 LEU A 48 4.404 0.492 -9.213 1.00 0.00 C ATOM 633 CD2 LEU A 48 5.516 0.346 -6.938 1.00 0.00 C ATOM 0 H LEU A 48 5.110 4.709 -8.661 1.00 0.00 H new ATOM 0 HA LEU A 48 3.588 2.655 -9.609 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.505 2.810 -7.857 1.00 0.00 H new ATOM 0 HB3 LEU A 48 4.192 2.826 -6.697 1.00 0.00 H new ATOM 0 HG LEU A 48 3.451 0.666 -7.322 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.351 -0.597 -9.229 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.545 0.905 -9.741 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.322 0.818 -9.702 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.441 -0.740 -6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.482 0.666 -7.328 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.423 0.658 -5.898 1.00 0.00 H new ATOM 644 N THR A 49 1.336 2.424 -8.619 1.00 0.00 N ATOM 645 CA THR A 49 -0.073 2.434 -8.263 1.00 0.00 C ATOM 646 C THR A 49 -0.480 1.088 -7.659 1.00 0.00 C ATOM 647 O THR A 49 0.329 0.164 -7.592 1.00 0.00 O ATOM 648 CB THR A 49 -0.874 2.805 -9.512 1.00 0.00 C ATOM 649 OG1 THR A 49 -1.019 1.572 -10.212 1.00 0.00 O ATOM 650 CG2 THR A 49 -0.079 3.689 -10.475 1.00 0.00 C ATOM 0 H THR A 49 1.635 1.610 -9.156 1.00 0.00 H new ATOM 0 HA THR A 49 -0.281 3.177 -7.493 1.00 0.00 H new ATOM 0 HB THR A 49 -1.788 3.320 -9.217 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.529 1.721 -11.035 1.00 0.00 H new ATOM 0 HG21 THR A 49 -0.693 3.923 -11.345 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.204 4.613 -9.971 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.819 3.161 -10.796 1.00 0.00 H new ATOM 658 N LEU A 50 -1.733 1.020 -7.234 1.00 0.00 N ATOM 659 CA LEU A 50 -2.257 -0.196 -6.638 1.00 0.00 C ATOM 660 C LEU A 50 -3.112 -0.937 -7.668 1.00 0.00 C ATOM 661 O LEU A 50 -4.224 -0.511 -7.978 1.00 0.00 O ATOM 662 CB LEU A 50 -2.998 0.121 -5.338 1.00 0.00 C ATOM 663 CG LEU A 50 -3.948 -0.965 -4.825 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.241 -1.886 -3.829 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.216 -0.348 -4.234 1.00 0.00 C ATOM 0 H LEU A 50 -2.401 1.789 -7.291 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.443 -0.865 -6.359 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.260 0.326 -4.563 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -3.570 1.037 -5.483 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.253 -1.580 -5.671 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.938 -2.648 -3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.392 -2.366 -4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.888 -1.301 -2.980 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.874 -1.140 -3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.950 0.305 -3.403 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.730 0.232 -5.001 1.00 0.00 H new ATOM 676 N SER A 51 -2.561 -2.031 -8.170 1.00 0.00 N ATOM 677 CA SER A 51 -3.260 -2.834 -9.159 1.00 0.00 C ATOM 678 C SER A 51 -4.548 -3.400 -8.559 1.00 0.00 C ATOM 679 O SER A 51 -5.587 -3.420 -9.217 1.00 0.00 O ATOM 680 CB SER A 51 -2.372 -3.969 -9.675 1.00 0.00 C ATOM 681 OG SER A 51 -2.128 -3.863 -11.075 1.00 0.00 O ATOM 0 H SER A 51 -1.639 -2.381 -7.911 1.00 0.00 H new ATOM 0 HA SER A 51 -3.511 -2.192 -10.004 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.422 -3.958 -9.140 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.847 -4.926 -9.461 1.00 0.00 H new ATOM 0 HG SER A 51 -1.340 -4.396 -11.311 1.00 0.00 H new ATOM 686 N HIS A 52 -4.437 -3.847 -7.316 1.00 0.00 N ATOM 687 CA HIS A 52 -5.580 -4.412 -6.620 1.00 0.00 C ATOM 688 C HIS A 52 -5.195 -4.728 -5.173 1.00 0.00 C ATOM 689 O HIS A 52 -4.073 -4.451 -4.751 1.00 0.00 O ATOM 690 CB HIS A 52 -6.126 -5.630 -7.368 1.00 0.00 C ATOM 691 CG HIS A 52 -5.267 -6.864 -7.240 1.00 0.00 C ATOM 692 ND1 HIS A 52 -5.395 -7.961 -6.438 1.00 0.00 N flip ATOM 693 CD2 HIS A 52 -4.123 -7.064 -7.994 1.00 0.00 C flip ATOM 694 CE1 HIS A 52 -4.386 -8.785 -6.690 1.00 0.00 C flip ATOM 695 NE2 HIS A 52 -3.595 -8.230 -7.654 1.00 0.00 N flip ATOM 0 H HIS A 52 -3.573 -3.829 -6.774 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.390 -3.683 -6.593 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.125 -5.855 -6.995 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.229 -5.379 -8.424 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -6.140 -8.120 -5.760 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.728 -6.384 -8.734 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.218 -9.738 -6.211 1.00 0.00 H new ATOM 703 N PHE A 53 -6.147 -5.305 -4.454 1.00 0.00 N ATOM 704 CA PHE A 53 -5.920 -5.662 -3.063 1.00 0.00 C ATOM 705 C PHE A 53 -5.288 -7.050 -2.950 1.00 0.00 C ATOM 706 O PHE A 53 -4.957 -7.671 -3.960 1.00 0.00 O ATOM 707 CB PHE A 53 -7.288 -5.679 -2.378 1.00 0.00 C ATOM 708 CG PHE A 53 -7.623 -4.391 -1.624 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.226 -4.237 -0.332 1.00 0.00 C ATOM 710 CD2 PHE A 53 -8.318 -3.401 -2.244 1.00 0.00 C ATOM 711 CE1 PHE A 53 -7.537 -3.042 0.368 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.628 -2.205 -1.544 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.231 -2.050 -0.252 1.00 0.00 C ATOM 0 H PHE A 53 -7.076 -5.534 -4.808 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.242 -4.945 -2.600 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.057 -5.858 -3.130 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.323 -6.516 -1.680 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.674 -5.024 0.161 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.635 -3.524 -3.269 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.222 -2.920 1.394 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.179 -1.418 -2.037 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.467 -1.141 0.281 1.00 0.00 H new ATOM 722 N GLY A 54 -5.140 -7.499 -1.712 1.00 0.00 N ATOM 723 CA GLY A 54 -4.553 -8.803 -1.453 1.00 0.00 C ATOM 724 C GLY A 54 -3.200 -8.944 -2.154 1.00 0.00 C ATOM 725 O GLY A 54 -2.639 -7.960 -2.632 1.00 0.00 O ATOM 0 H GLY A 54 -5.417 -6.983 -0.877 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.427 -8.942 -0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.229 -9.585 -1.798 1.00 0.00 H new ATOM 729 N LYS A 55 -2.714 -10.177 -2.190 1.00 0.00 N ATOM 730 CA LYS A 55 -1.437 -10.459 -2.822 1.00 0.00 C ATOM 731 C LYS A 55 -1.625 -10.507 -4.340 1.00 0.00 C ATOM 732 O LYS A 55 -2.704 -10.847 -4.826 1.00 0.00 O ATOM 733 CB LYS A 55 -0.819 -11.731 -2.238 1.00 0.00 C ATOM 734 CG LYS A 55 -0.821 -11.688 -0.709 1.00 0.00 C ATOM 735 CD LYS A 55 0.543 -11.251 -0.171 1.00 0.00 C ATOM 736 CE LYS A 55 1.133 -12.316 0.756 1.00 0.00 C ATOM 737 NZ LYS A 55 1.841 -11.682 1.891 1.00 0.00 N ATOM 0 H LYS A 55 -3.182 -10.991 -1.792 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.724 -9.662 -2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.377 -12.602 -2.582 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.203 -11.843 -2.601 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.591 -10.999 -0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.073 -12.672 -0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.224 -11.069 -1.002 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.440 -10.310 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.338 -12.961 1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.822 -12.950 0.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.235 -12.419 2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.612 -11.085 1.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.174 -11.096 2.432 1.00 0.00 H new ATOM 747 N CYS A 56 -0.559 -10.164 -5.048 1.00 0.00 N ATOM 748 CA CYS A 56 -0.593 -10.164 -6.501 1.00 0.00 C ATOM 749 C CYS A 56 -0.811 -11.602 -6.975 1.00 0.00 C ATOM 750 O CYS A 56 -1.405 -11.828 -8.028 1.00 0.00 O ATOM 751 CB CYS A 56 0.678 -9.554 -7.095 1.00 0.00 C ATOM 752 SG CYS A 56 0.399 -8.438 -8.519 1.00 0.00 S ATOM 0 H CYS A 56 0.334 -9.884 -4.642 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.415 -9.539 -6.849 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.198 -9.000 -6.313 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.340 -10.361 -7.408 1.00 0.00 H new