USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 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 -55:sc= -0.567 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 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.99 USER MOD Single : A 26 SER OG : rot -6:sc= 0.104! USER MOD Single : A 28 ASN : amide:sc= -0.0119 X(o=-0.012,f=-0.017) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0412 USER MOD Single : A 31 TYR OH : rot 17:sc= -3.58! USER MOD Single : A 33 ASN : amide:sc= -2.9! C(o=-2.9!,f=-7.5!) USER MOD Single : A 34 LYS NZ :NH3+ 163:sc=-0.00213 (180deg=-0.141) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.768 K(o=-0.77,f=-2.5!) USER MOD Single : A 44 SER OG : rot -150:sc= 0 USER MOD Single : A 45 ASN : amide:sc=-0.00679 X(o=-0.0068,f=-0.044) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.29 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -1.22 K(o=-1.2,f=-2.6) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -6.089 3.001 -1.520 1.00 0.00 N ATOM 66 CA VAL A 6 -5.136 2.901 -0.428 1.00 0.00 C ATOM 67 C VAL A 6 -5.023 4.258 0.271 1.00 0.00 C ATOM 68 O VAL A 6 -4.800 5.278 -0.379 1.00 0.00 O ATOM 69 CB VAL A 6 -3.793 2.385 -0.951 1.00 0.00 C ATOM 70 CG1 VAL A 6 -2.757 2.314 0.173 1.00 0.00 C ATOM 71 CG2 VAL A 6 -3.957 1.025 -1.632 1.00 0.00 C ATOM 0 HA VAL A 6 -5.480 2.180 0.314 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.430 3.092 -1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.812 1.944 -0.226 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.609 3.308 0.595 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.111 1.639 0.952 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.989 0.681 -1.995 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.353 0.305 -0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.646 1.119 -2.471 1.00 0.00 H new ATOM 81 N ASP A 7 -5.182 4.225 1.586 1.00 0.00 N ATOM 82 CA ASP A 7 -5.101 5.439 2.380 1.00 0.00 C ATOM 83 C ASP A 7 -3.707 5.545 3.001 1.00 0.00 C ATOM 84 O ASP A 7 -3.247 4.617 3.664 1.00 0.00 O ATOM 85 CB ASP A 7 -6.125 5.424 3.516 1.00 0.00 C ATOM 86 CG ASP A 7 -6.091 6.647 4.434 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.300 7.579 4.227 1.00 0.00 O ATOM 88 OD2 ASP A 7 -6.933 6.619 5.411 1.00 0.00 O ATOM 0 H ASP A 7 -5.367 3.377 2.121 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.304 6.285 1.723 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.122 5.340 3.085 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.963 4.531 4.119 1.00 0.00 H new ATOM 93 N CYS A 8 -3.074 6.685 2.765 1.00 0.00 N ATOM 94 CA CYS A 8 -1.741 6.923 3.293 1.00 0.00 C ATOM 95 C CYS A 8 -1.721 8.313 3.935 1.00 0.00 C ATOM 96 O CYS A 8 -0.657 8.827 4.278 1.00 0.00 O ATOM 97 CB CYS A 8 -0.670 6.779 2.211 1.00 0.00 C ATOM 98 SG CYS A 8 1.042 7.091 2.780 1.00 0.00 S ATOM 0 H CYS A 8 -3.459 7.453 2.216 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.505 6.171 4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.723 5.771 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.899 7.468 1.398 1.00 0.00 H new ATOM 102 N SER A 9 -2.910 8.881 4.078 1.00 0.00 N ATOM 103 CA SER A 9 -3.042 10.200 4.672 1.00 0.00 C ATOM 104 C SER A 9 -3.157 10.079 6.193 1.00 0.00 C ATOM 105 O SER A 9 -2.758 10.986 6.922 1.00 0.00 O ATOM 106 CB SER A 9 -4.254 10.940 4.105 1.00 0.00 C ATOM 107 OG SER A 9 -5.472 10.511 4.708 1.00 0.00 O ATOM 0 H SER A 9 -3.790 8.452 3.793 1.00 0.00 H new ATOM 0 HA SER A 9 -2.151 10.777 4.426 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.130 12.012 4.261 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.306 10.779 3.028 1.00 0.00 H new ATOM 0 HG SER A 9 -5.555 9.538 4.622 1.00 0.00 H new ATOM 112 N GLU A 10 -3.704 8.953 6.626 1.00 0.00 N ATOM 113 CA GLU A 10 -3.877 8.702 8.046 1.00 0.00 C ATOM 114 C GLU A 10 -3.195 7.391 8.441 1.00 0.00 C ATOM 115 O GLU A 10 -3.828 6.505 9.012 1.00 0.00 O ATOM 116 CB GLU A 10 -5.359 8.684 8.423 1.00 0.00 C ATOM 117 CG GLU A 10 -6.073 9.933 7.901 1.00 0.00 C ATOM 118 CD GLU A 10 -5.799 11.138 8.803 1.00 0.00 C ATOM 119 OE1 GLU A 10 -4.901 11.942 8.509 1.00 0.00 O ATOM 120 OE2 GLU A 10 -6.558 11.225 9.843 1.00 0.00 O ATOM 0 H GLU A 10 -4.033 8.204 6.018 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.405 9.515 8.598 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.832 7.792 8.012 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.462 8.628 9.507 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.739 10.150 6.886 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.146 9.749 7.850 1.00 0.00 H new ATOM 126 N TYR A 11 -1.912 7.308 8.120 1.00 0.00 N ATOM 127 CA TYR A 11 -1.137 6.120 8.434 1.00 0.00 C ATOM 128 C TYR A 11 0.333 6.309 8.054 1.00 0.00 C ATOM 129 O TYR A 11 0.801 5.740 7.069 1.00 0.00 O ATOM 130 CB TYR A 11 -1.730 4.993 7.585 1.00 0.00 C ATOM 131 CG TYR A 11 -2.788 4.159 8.310 1.00 0.00 C ATOM 132 CD1 TYR A 11 -2.441 3.425 9.427 1.00 0.00 C ATOM 133 CD2 TYR A 11 -4.088 4.140 7.848 1.00 0.00 C ATOM 134 CE1 TYR A 11 -3.436 2.639 10.110 1.00 0.00 C ATOM 135 CE2 TYR A 11 -5.083 3.354 8.531 1.00 0.00 C ATOM 136 CZ TYR A 11 -4.708 2.643 9.628 1.00 0.00 C ATOM 137 OH TYR A 11 -5.649 1.900 10.273 1.00 0.00 O ATOM 0 H TYR A 11 -1.390 8.045 7.645 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.179 5.905 9.502 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.174 5.423 6.687 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.924 4.335 7.259 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.423 3.440 9.788 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.359 4.714 6.975 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.178 2.060 10.984 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.104 3.330 8.180 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.512 1.999 9.819 1.00 0.00 H new ATOM 146 N PRO A 12 1.039 7.130 8.876 1.00 0.00 N ATOM 147 CA PRO A 12 2.446 7.401 8.637 1.00 0.00 C ATOM 148 C PRO A 12 3.310 6.202 9.036 1.00 0.00 C ATOM 149 O PRO A 12 2.925 5.414 9.899 1.00 0.00 O ATOM 150 CB PRO A 12 2.750 8.648 9.449 1.00 0.00 C ATOM 151 CG PRO A 12 1.633 8.762 10.474 1.00 0.00 C ATOM 152 CD PRO A 12 0.516 7.821 10.052 1.00 0.00 C ATOM 0 HA PRO A 12 2.670 7.564 7.583 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.721 8.569 9.937 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.785 9.531 8.810 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.998 8.500 11.467 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.268 9.788 10.529 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.269 7.118 10.847 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.396 8.369 9.816 1.00 0.00 H new ATOM 157 N LYS A 13 4.462 6.103 8.390 1.00 0.00 N ATOM 158 CA LYS A 13 5.384 5.014 8.666 1.00 0.00 C ATOM 159 C LYS A 13 5.775 5.047 10.145 1.00 0.00 C ATOM 160 O LYS A 13 6.271 4.056 10.682 1.00 0.00 O ATOM 161 CB LYS A 13 6.579 5.069 7.712 1.00 0.00 C ATOM 162 CG LYS A 13 6.898 3.680 7.154 1.00 0.00 C ATOM 163 CD LYS A 13 8.374 3.332 7.363 1.00 0.00 C ATOM 164 CE LYS A 13 8.573 2.540 8.656 1.00 0.00 C ATOM 165 NZ LYS A 13 9.812 1.735 8.585 1.00 0.00 N ATOM 0 H LYS A 13 4.778 6.759 7.676 1.00 0.00 H new ATOM 0 HA LYS A 13 4.905 4.052 8.483 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.363 5.754 6.892 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.450 5.463 8.236 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.272 2.934 7.644 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.660 3.647 6.091 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.737 2.750 6.516 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.966 4.247 7.398 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.624 3.223 9.504 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.717 1.887 8.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.932 1.204 9.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.749 1.070 7.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.628 2.365 8.446 1.00 0.00 H new ATOM 175 N ASP A 14 5.537 6.194 10.763 1.00 0.00 N ATOM 176 CA ASP A 14 5.859 6.368 12.168 1.00 0.00 C ATOM 177 C ASP A 14 4.609 6.098 13.010 1.00 0.00 C ATOM 178 O ASP A 14 4.540 6.502 14.171 1.00 0.00 O ATOM 179 CB ASP A 14 6.323 7.797 12.455 1.00 0.00 C ATOM 180 CG ASP A 14 7.671 7.910 13.167 1.00 0.00 C ATOM 181 OD1 ASP A 14 7.743 8.299 14.343 1.00 0.00 O ATOM 182 OD2 ASP A 14 8.694 7.574 12.455 1.00 0.00 O ATOM 0 H ASP A 14 5.125 7.013 10.316 1.00 0.00 H new ATOM 0 HA ASP A 14 6.660 5.673 12.419 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.381 8.340 11.512 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.566 8.293 13.062 1.00 0.00 H new ATOM 187 N ALA A 15 3.655 5.419 12.393 1.00 0.00 N ATOM 188 CA ALA A 15 2.412 5.091 13.070 1.00 0.00 C ATOM 189 C ALA A 15 1.584 4.159 12.184 1.00 0.00 C ATOM 190 O ALA A 15 0.594 4.580 11.588 1.00 0.00 O ATOM 191 CB ALA A 15 1.665 6.380 13.419 1.00 0.00 C ATOM 0 H ALA A 15 3.717 5.086 11.431 1.00 0.00 H new ATOM 0 HA ALA A 15 2.611 4.566 14.004 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.732 6.134 13.927 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.284 6.993 14.074 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.446 6.932 12.505 1.00 0.00 H new ATOM 197 N CYS A 16 2.019 2.908 12.126 1.00 0.00 N ATOM 198 CA CYS A 16 1.330 1.912 11.323 1.00 0.00 C ATOM 199 C CYS A 16 2.060 0.577 11.483 1.00 0.00 C ATOM 200 O CYS A 16 2.531 0.001 10.504 1.00 0.00 O ATOM 201 CB CYS A 16 1.233 2.337 9.857 1.00 0.00 C ATOM 202 SG CYS A 16 2.841 2.536 9.006 1.00 0.00 S ATOM 0 H CYS A 16 2.840 2.562 12.622 1.00 0.00 H new ATOM 0 HA CYS A 16 0.303 1.807 11.672 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.642 1.597 9.317 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.690 3.281 9.802 1.00 0.00 H new ATOM 206 N THR A 17 2.131 0.124 12.726 1.00 0.00 N ATOM 207 CA THR A 17 2.795 -1.133 13.027 1.00 0.00 C ATOM 208 C THR A 17 1.803 -2.130 13.627 1.00 0.00 C ATOM 209 O THR A 17 0.764 -1.737 14.155 1.00 0.00 O ATOM 210 CB THR A 17 3.983 -0.832 13.944 1.00 0.00 C ATOM 211 OG1 THR A 17 3.395 -0.200 15.077 1.00 0.00 O ATOM 212 CG2 THR A 17 4.915 0.234 13.364 1.00 0.00 C ATOM 0 H THR A 17 1.740 0.605 13.536 1.00 0.00 H new ATOM 0 HA THR A 17 3.175 -1.606 12.122 1.00 0.00 H new ATOM 0 HB THR A 17 4.546 -1.748 14.121 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.095 0.028 15.724 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.741 0.410 14.054 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.308 -0.108 12.407 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.361 1.161 13.218 1.00 0.00 H new ATOM 220 N LEU A 18 2.157 -3.403 13.525 1.00 0.00 N ATOM 221 CA LEU A 18 1.310 -4.460 14.051 1.00 0.00 C ATOM 222 C LEU A 18 0.251 -4.826 13.009 1.00 0.00 C ATOM 223 O LEU A 18 0.125 -5.987 12.627 1.00 0.00 O ATOM 224 CB LEU A 18 0.727 -4.056 15.406 1.00 0.00 C ATOM 225 CG LEU A 18 0.700 -5.147 16.478 1.00 0.00 C ATOM 226 CD1 LEU A 18 1.684 -4.833 17.606 1.00 0.00 C ATOM 227 CD2 LEU A 18 -0.721 -5.366 17.002 1.00 0.00 C ATOM 0 H LEU A 18 3.019 -3.726 13.086 1.00 0.00 H new ATOM 0 HA LEU A 18 1.896 -5.360 14.239 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.301 -3.212 15.789 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.292 -3.703 15.250 1.00 0.00 H new ATOM 0 HG LEU A 18 1.023 -6.082 16.021 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.644 -5.625 18.354 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.694 -4.767 17.200 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.416 -3.883 18.068 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.712 -6.147 17.763 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.095 -4.439 17.437 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.369 -5.668 16.180 1.00 0.00 H new ATOM 238 N GLU A 19 -0.485 -3.810 12.580 1.00 0.00 N ATOM 239 CA GLU A 19 -1.529 -4.009 11.590 1.00 0.00 C ATOM 240 C GLU A 19 -0.918 -4.420 10.249 1.00 0.00 C ATOM 241 O GLU A 19 -0.433 -3.575 9.498 1.00 0.00 O ATOM 242 CB GLU A 19 -2.388 -2.752 11.439 1.00 0.00 C ATOM 243 CG GLU A 19 -3.589 -2.791 12.386 1.00 0.00 C ATOM 244 CD GLU A 19 -3.161 -2.503 13.826 1.00 0.00 C ATOM 245 OE1 GLU A 19 -2.134 -1.844 14.049 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.937 -2.992 14.734 1.00 0.00 O ATOM 0 H GLU A 19 -0.378 -2.847 12.900 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.179 -4.814 11.933 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.785 -1.868 11.647 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.735 -2.666 10.409 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.330 -2.057 12.069 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.066 -3.769 12.333 1.00 0.00 H new ATOM 252 N TYR A 20 -0.962 -5.718 9.988 1.00 0.00 N ATOM 253 CA TYR A 20 -0.418 -6.252 8.750 1.00 0.00 C ATOM 254 C TYR A 20 -1.513 -6.405 7.693 1.00 0.00 C ATOM 255 O TYR A 20 -2.483 -7.133 7.898 1.00 0.00 O ATOM 256 CB TYR A 20 0.138 -7.634 9.095 1.00 0.00 C ATOM 257 CG TYR A 20 0.129 -8.619 7.924 1.00 0.00 C ATOM 258 CD1 TYR A 20 0.805 -8.314 6.761 1.00 0.00 C ATOM 259 CD2 TYR A 20 -0.556 -9.813 8.031 1.00 0.00 C ATOM 260 CE1 TYR A 20 0.797 -9.240 5.658 1.00 0.00 C ATOM 261 CE2 TYR A 20 -0.565 -10.739 6.929 1.00 0.00 C ATOM 262 CZ TYR A 20 0.112 -10.407 5.796 1.00 0.00 C ATOM 263 OH TYR A 20 0.104 -11.282 4.755 1.00 0.00 O ATOM 0 H TYR A 20 -1.366 -6.416 10.612 1.00 0.00 H new ATOM 0 HA TYR A 20 0.343 -5.585 8.345 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.161 -7.523 9.455 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.445 -8.054 9.915 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.341 -7.380 6.677 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.085 -10.052 8.942 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.323 -9.013 4.742 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.097 -11.676 7.000 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.424 -12.072 4.996 1.00 0.00 H new ATOM 272 N ARG A 21 -1.321 -5.707 6.582 1.00 0.00 N ATOM 273 CA ARG A 21 -2.281 -5.756 5.492 1.00 0.00 C ATOM 274 C ARG A 21 -1.555 -5.918 4.154 1.00 0.00 C ATOM 275 O ARG A 21 -0.925 -4.980 3.668 1.00 0.00 O ATOM 276 CB ARG A 21 -3.134 -4.487 5.451 1.00 0.00 C ATOM 277 CG ARG A 21 -4.323 -4.596 6.407 1.00 0.00 C ATOM 278 CD ARG A 21 -4.258 -3.515 7.489 1.00 0.00 C ATOM 279 NE ARG A 21 -5.603 -3.293 8.064 1.00 0.00 N ATOM 280 CZ ARG A 21 -5.870 -2.402 9.028 1.00 0.00 C ATOM 281 NH1 ARG A 21 -4.886 -1.643 9.531 1.00 0.00 N ATOM 282 NH2 ARG A 21 -7.120 -2.269 9.490 1.00 0.00 N ATOM 0 H ARG A 21 -0.515 -5.105 6.414 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.933 -6.612 5.662 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.524 -3.625 5.721 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.493 -4.318 4.436 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.254 -4.500 5.848 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.331 -5.582 6.873 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.563 -3.815 8.273 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.877 -2.586 7.064 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.375 -3.853 7.704 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.934 -1.744 9.180 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.090 -0.965 10.265 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.869 -2.846 9.108 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.323 -1.590 10.224 1.00 0.00 H new ATOM 293 N PRO A 22 -1.670 -7.147 3.584 1.00 0.00 N ATOM 294 CA PRO A 22 -1.032 -7.444 2.311 1.00 0.00 C ATOM 295 C PRO A 22 -1.793 -6.796 1.152 1.00 0.00 C ATOM 296 O PRO A 22 -3.014 -6.661 1.205 1.00 0.00 O ATOM 297 CB PRO A 22 -1.006 -8.962 2.229 1.00 0.00 C ATOM 298 CG PRO A 22 -2.039 -9.451 3.231 1.00 0.00 C ATOM 299 CD PRO A 22 -2.406 -8.282 4.131 1.00 0.00 C ATOM 0 HA PRO A 22 -0.023 -7.037 2.241 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.247 -9.303 1.222 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.016 -9.349 2.468 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.922 -9.828 2.715 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.638 -10.276 3.821 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.480 -8.098 4.123 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.124 -8.475 5.166 1.00 0.00 H new ATOM 304 N LEU A 23 -1.039 -6.412 0.134 1.00 0.00 N ATOM 305 CA LEU A 23 -1.626 -5.781 -1.036 1.00 0.00 C ATOM 306 C LEU A 23 -0.616 -5.805 -2.185 1.00 0.00 C ATOM 307 O LEU A 23 0.592 -5.790 -1.954 1.00 0.00 O ATOM 308 CB LEU A 23 -2.132 -4.379 -0.692 1.00 0.00 C ATOM 309 CG LEU A 23 -1.066 -3.364 -0.276 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.518 -1.936 -0.585 1.00 0.00 C ATOM 311 CD2 LEU A 23 -0.688 -3.539 1.197 1.00 0.00 C ATOM 0 H LEU A 23 -0.026 -6.525 0.094 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.502 -6.338 -1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.663 -3.984 -1.558 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.858 -4.465 0.116 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.168 -3.552 -0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.742 -1.234 -0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.698 -1.835 -1.655 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.437 -1.720 -0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.071 -2.805 1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.571 -3.393 1.819 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.295 -4.543 1.355 1.00 0.00 H new ATOM 322 N CYS A 24 -1.147 -5.842 -3.398 1.00 0.00 N ATOM 323 CA CYS A 24 -0.307 -5.867 -4.583 1.00 0.00 C ATOM 324 C CYS A 24 -0.435 -4.518 -5.293 1.00 0.00 C ATOM 325 O CYS A 24 -1.483 -3.877 -5.230 1.00 0.00 O ATOM 326 CB CYS A 24 -0.666 -7.034 -5.505 1.00 0.00 C ATOM 327 SG CYS A 24 -0.021 -6.890 -7.212 1.00 0.00 S ATOM 0 H CYS A 24 -2.149 -5.855 -3.586 1.00 0.00 H new ATOM 0 HA CYS A 24 0.732 -6.025 -4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.287 -7.956 -5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.751 -7.124 -5.548 1.00 0.00 H new ATOM 331 N GLY A 25 0.645 -4.127 -5.951 1.00 0.00 N ATOM 332 CA GLY A 25 0.667 -2.865 -6.673 1.00 0.00 C ATOM 333 C GLY A 25 0.512 -3.091 -8.178 1.00 0.00 C ATOM 334 O GLY A 25 0.664 -4.213 -8.660 1.00 0.00 O ATOM 0 H GLY A 25 1.512 -4.661 -6.000 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.137 -2.222 -6.314 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.604 -2.345 -6.474 1.00 0.00 H new ATOM 338 N SER A 26 0.212 -2.008 -8.879 1.00 0.00 N ATOM 339 CA SER A 26 0.036 -2.074 -10.320 1.00 0.00 C ATOM 340 C SER A 26 1.325 -2.563 -10.983 1.00 0.00 C ATOM 341 O SER A 26 1.315 -2.966 -12.146 1.00 0.00 O ATOM 342 CB SER A 26 -0.370 -0.712 -10.888 1.00 0.00 C ATOM 343 OG SER A 26 -0.187 -0.647 -12.299 1.00 0.00 O ATOM 0 H SER A 26 0.086 -1.079 -8.476 1.00 0.00 H new ATOM 0 HA SER A 26 -0.766 -2.781 -10.535 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.415 -0.516 -10.648 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.219 0.071 -10.409 1.00 0.00 H new ATOM 0 HG SER A 26 0.264 -1.460 -12.608 1.00 0.00 H new ATOM 348 N ASP A 27 2.404 -2.511 -10.216 1.00 0.00 N ATOM 349 CA ASP A 27 3.698 -2.944 -10.714 1.00 0.00 C ATOM 350 C ASP A 27 3.905 -4.420 -10.371 1.00 0.00 C ATOM 351 O ASP A 27 4.903 -5.019 -10.768 1.00 0.00 O ATOM 352 CB ASP A 27 4.832 -2.145 -10.068 1.00 0.00 C ATOM 353 CG ASP A 27 4.806 -2.106 -8.539 1.00 0.00 C ATOM 354 OD1 ASP A 27 3.735 -2.023 -7.920 1.00 0.00 O ATOM 355 OD2 ASP A 27 5.964 -2.164 -7.972 1.00 0.00 O ATOM 0 H ASP A 27 2.408 -2.175 -9.253 1.00 0.00 H new ATOM 0 HA ASP A 27 3.714 -2.786 -11.792 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.784 -2.568 -10.389 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.795 -1.122 -10.443 1.00 0.00 H new ATOM 360 N ASN A 28 2.945 -4.964 -9.636 1.00 0.00 N ATOM 361 CA ASN A 28 3.010 -6.358 -9.235 1.00 0.00 C ATOM 362 C ASN A 28 3.908 -6.489 -8.003 1.00 0.00 C ATOM 363 O ASN A 28 4.497 -7.543 -7.770 1.00 0.00 O ATOM 364 CB ASN A 28 3.604 -7.224 -10.347 1.00 0.00 C ATOM 365 CG ASN A 28 3.026 -8.641 -10.307 1.00 0.00 C ATOM 366 OD1 ASN A 28 1.870 -8.876 -10.619 1.00 0.00 O ATOM 367 ND2 ASN A 28 3.891 -9.568 -9.906 1.00 0.00 N ATOM 0 H ASN A 28 2.119 -4.464 -9.308 1.00 0.00 H new ATOM 0 HA ASN A 28 1.996 -6.694 -9.019 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.397 -6.770 -11.316 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.688 -7.266 -10.240 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.601 -10.544 -9.845 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.845 -9.303 -9.659 1.00 0.00 H new ATOM 373 N LYS A 29 3.984 -5.404 -7.247 1.00 0.00 N ATOM 374 CA LYS A 29 4.800 -5.384 -6.045 1.00 0.00 C ATOM 375 C LYS A 29 3.987 -5.937 -4.873 1.00 0.00 C ATOM 376 O LYS A 29 2.809 -5.614 -4.722 1.00 0.00 O ATOM 377 CB LYS A 29 5.358 -3.981 -5.799 1.00 0.00 C ATOM 378 CG LYS A 29 6.859 -3.930 -6.085 1.00 0.00 C ATOM 379 CD LYS A 29 7.498 -2.696 -5.444 1.00 0.00 C ATOM 380 CE LYS A 29 8.989 -2.614 -5.778 1.00 0.00 C ATOM 381 NZ LYS A 29 9.795 -3.245 -4.709 1.00 0.00 N ATOM 0 H LYS A 29 3.493 -4.532 -7.444 1.00 0.00 H new ATOM 0 HA LYS A 29 5.669 -6.031 -6.164 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.839 -3.263 -6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.171 -3.687 -4.766 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.337 -4.832 -5.702 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.027 -3.913 -7.162 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.993 -1.796 -5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.366 -2.734 -4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.183 -3.111 -6.729 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.284 -1.572 -5.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.804 -3.181 -4.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.623 -2.754 -3.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.525 -4.245 -4.615 1.00 0.00 H new ATOM 391 N THR A 30 4.648 -6.761 -4.072 1.00 0.00 N ATOM 392 CA THR A 30 4.002 -7.362 -2.918 1.00 0.00 C ATOM 393 C THR A 30 4.312 -6.557 -1.654 1.00 0.00 C ATOM 394 O THR A 30 5.468 -6.456 -1.247 1.00 0.00 O ATOM 395 CB THR A 30 4.448 -8.823 -2.834 1.00 0.00 C ATOM 396 OG1 THR A 30 3.635 -9.490 -3.795 1.00 0.00 O ATOM 397 CG2 THR A 30 4.066 -9.475 -1.504 1.00 0.00 C ATOM 0 H THR A 30 5.625 -7.026 -4.200 1.00 0.00 H new ATOM 0 HA THR A 30 2.917 -7.344 -3.018 1.00 0.00 H new ATOM 0 HB THR A 30 5.528 -8.882 -2.970 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.860 -10.444 -3.808 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.405 -10.511 -1.496 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.537 -8.932 -0.684 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.983 -9.447 -1.383 1.00 0.00 H new ATOM 405 N TYR A 31 3.259 -6.005 -1.069 1.00 0.00 N ATOM 406 CA TYR A 31 3.404 -5.213 0.140 1.00 0.00 C ATOM 407 C TYR A 31 2.733 -5.901 1.331 1.00 0.00 C ATOM 408 O TYR A 31 1.767 -6.643 1.160 1.00 0.00 O ATOM 409 CB TYR A 31 2.691 -3.888 -0.136 1.00 0.00 C ATOM 410 CG TYR A 31 3.182 -3.168 -1.393 1.00 0.00 C ATOM 411 CD1 TYR A 31 4.291 -2.349 -1.330 1.00 0.00 C ATOM 412 CD2 TYR A 31 2.516 -3.337 -2.589 1.00 0.00 C ATOM 413 CE1 TYR A 31 4.754 -1.670 -2.513 1.00 0.00 C ATOM 414 CE2 TYR A 31 2.979 -2.659 -3.773 1.00 0.00 C ATOM 415 CZ TYR A 31 4.074 -1.858 -3.676 1.00 0.00 C ATOM 416 OH TYR A 31 4.511 -1.218 -4.794 1.00 0.00 O ATOM 0 H TYR A 31 2.302 -6.091 -1.410 1.00 0.00 H new ATOM 0 HA TYR A 31 4.457 -5.078 0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.622 -4.076 -0.231 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.824 -3.230 0.723 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.812 -2.217 -0.393 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.648 -3.977 -2.638 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.621 -1.027 -2.477 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.468 -2.784 -4.716 1.00 0.00 H new ATOM 0 HH TYR A 31 5.431 -0.909 -4.656 1.00 0.00 H new ATOM 425 N GLY A 32 3.272 -5.632 2.511 1.00 0.00 N ATOM 426 CA GLY A 32 2.737 -6.215 3.729 1.00 0.00 C ATOM 427 C GLY A 32 1.961 -5.176 4.541 1.00 0.00 C ATOM 428 O GLY A 32 1.255 -5.522 5.486 1.00 0.00 O ATOM 0 H GLY A 32 4.074 -5.018 2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.082 -7.050 3.479 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.551 -6.618 4.331 1.00 0.00 H new ATOM 432 N ASN A 33 2.119 -3.922 4.142 1.00 0.00 N ATOM 433 CA ASN A 33 1.443 -2.830 4.820 1.00 0.00 C ATOM 434 C ASN A 33 1.135 -1.722 3.812 1.00 0.00 C ATOM 435 O ASN A 33 1.777 -1.633 2.766 1.00 0.00 O ATOM 436 CB ASN A 33 2.323 -2.236 5.921 1.00 0.00 C ATOM 437 CG ASN A 33 2.250 -3.078 7.196 1.00 0.00 C ATOM 438 OD1 ASN A 33 1.452 -3.993 7.322 1.00 0.00 O ATOM 439 ND2 ASN A 33 3.124 -2.720 8.132 1.00 0.00 N ATOM 0 H ASN A 33 2.706 -3.639 3.357 1.00 0.00 H new ATOM 0 HA ASN A 33 0.528 -3.223 5.263 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.356 -2.181 5.576 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.004 -1.216 6.136 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.154 -3.221 9.020 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.764 -1.944 7.962 1.00 0.00 H new ATOM 445 N LYS A 34 0.152 -0.904 4.160 1.00 0.00 N ATOM 446 CA LYS A 34 -0.249 0.195 3.298 1.00 0.00 C ATOM 447 C LYS A 34 0.787 1.317 3.394 1.00 0.00 C ATOM 448 O LYS A 34 0.958 2.089 2.453 1.00 0.00 O ATOM 449 CB LYS A 34 -1.673 0.643 3.630 1.00 0.00 C ATOM 450 CG LYS A 34 -2.695 -0.070 2.740 1.00 0.00 C ATOM 451 CD LYS A 34 -3.025 -1.459 3.291 1.00 0.00 C ATOM 452 CE LYS A 34 -4.013 -1.367 4.455 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.372 -1.057 3.957 1.00 0.00 N ATOM 0 H LYS A 34 -0.379 -0.981 5.028 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.275 -0.127 2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.889 0.433 4.678 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.759 1.721 3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.606 0.526 2.676 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.301 -0.160 1.728 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.447 -2.077 2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.110 -1.949 3.624 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.026 -2.309 5.004 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.690 -0.595 5.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.071 -1.278 4.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.431 -0.047 3.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.570 -1.628 3.111 1.00 0.00 H new ATOM 463 N CYS A 35 1.450 1.370 4.540 1.00 0.00 N ATOM 464 CA CYS A 35 2.464 2.384 4.771 1.00 0.00 C ATOM 465 C CYS A 35 3.642 2.107 3.835 1.00 0.00 C ATOM 466 O CYS A 35 4.237 3.036 3.290 1.00 0.00 O ATOM 467 CB CYS A 35 2.899 2.426 6.237 1.00 0.00 C ATOM 468 SG CYS A 35 1.644 3.090 7.391 1.00 0.00 S ATOM 0 H CYS A 35 1.305 0.727 5.318 1.00 0.00 H new ATOM 0 HA CYS A 35 2.052 3.369 4.554 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.164 1.417 6.552 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.802 3.032 6.316 1.00 0.00 H new ATOM 472 N ASN A 36 3.943 0.827 3.675 1.00 0.00 N ATOM 473 CA ASN A 36 5.039 0.417 2.814 1.00 0.00 C ATOM 474 C ASN A 36 4.631 0.608 1.351 1.00 0.00 C ATOM 475 O ASN A 36 5.442 1.027 0.527 1.00 0.00 O ATOM 476 CB ASN A 36 5.379 -1.061 3.021 1.00 0.00 C ATOM 477 CG ASN A 36 6.878 -1.250 3.258 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.681 -1.267 2.339 1.00 0.00 O ATOM 479 ND2 ASN A 36 7.210 -1.390 4.538 1.00 0.00 N ATOM 0 H ASN A 36 3.446 0.059 4.128 1.00 0.00 H new ATOM 0 HA ASN A 36 5.909 1.025 3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.821 -1.451 3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.070 -1.635 2.147 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.187 -1.521 4.800 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.488 -1.366 5.258 1.00 0.00 H new ATOM 485 N PHE A 37 3.375 0.290 1.075 1.00 0.00 N ATOM 486 CA PHE A 37 2.850 0.421 -0.275 1.00 0.00 C ATOM 487 C PHE A 37 2.880 1.880 -0.734 1.00 0.00 C ATOM 488 O PHE A 37 3.458 2.196 -1.773 1.00 0.00 O ATOM 489 CB PHE A 37 1.398 -0.060 -0.238 1.00 0.00 C ATOM 490 CG PHE A 37 0.600 0.277 -1.498 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.029 1.505 -1.633 1.00 0.00 C ATOM 492 CD2 PHE A 37 0.458 -0.650 -2.483 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.713 1.819 -2.802 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.284 -0.336 -3.652 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.854 0.892 -3.786 1.00 0.00 C ATOM 0 H PHE A 37 2.706 -0.058 1.762 1.00 0.00 H new ATOM 0 HA PHE A 37 3.455 -0.163 -0.969 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.387 -1.140 -0.091 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.901 0.384 0.624 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.140 2.241 -0.850 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.910 -1.625 -2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.165 2.794 -2.909 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.396 -1.072 -4.435 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.419 1.130 -4.675 1.00 0.00 H new ATOM 504 N CYS A 38 2.248 2.731 0.061 1.00 0.00 N ATOM 505 CA CYS A 38 2.194 4.149 -0.251 1.00 0.00 C ATOM 506 C CYS A 38 3.620 4.704 -0.214 1.00 0.00 C ATOM 507 O CYS A 38 3.948 5.633 -0.950 1.00 0.00 O ATOM 508 CB CYS A 38 1.263 4.903 0.700 1.00 0.00 C ATOM 509 SG CYS A 38 1.664 6.675 0.923 1.00 0.00 S ATOM 0 H CYS A 38 1.769 2.465 0.921 1.00 0.00 H new ATOM 0 HA CYS A 38 1.777 4.289 -1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.242 4.820 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.288 4.414 1.674 1.00 0.00 H new ATOM 513 N ASN A 39 4.429 4.110 0.652 1.00 0.00 N ATOM 514 CA ASN A 39 5.811 4.534 0.795 1.00 0.00 C ATOM 515 C ASN A 39 6.541 4.333 -0.534 1.00 0.00 C ATOM 516 O ASN A 39 7.290 5.205 -0.973 1.00 0.00 O ATOM 517 CB ASN A 39 6.533 3.706 1.861 1.00 0.00 C ATOM 518 CG ASN A 39 8.047 3.916 1.786 1.00 0.00 C ATOM 519 OD1 ASN A 39 8.717 3.475 0.868 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.546 4.614 2.802 1.00 0.00 N ATOM 0 H ASN A 39 4.154 3.339 1.261 1.00 0.00 H new ATOM 0 HA ASN A 39 5.814 5.583 1.090 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.172 3.986 2.851 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.302 2.650 1.725 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.546 4.809 2.844 1.00 0.00 H new ATOM 0 HD22 ASN A 39 7.928 4.955 3.539 1.00 0.00 H new ATOM 526 N ALA A 40 6.299 3.179 -1.139 1.00 0.00 N ATOM 527 CA ALA A 40 6.924 2.853 -2.408 1.00 0.00 C ATOM 528 C ALA A 40 6.274 3.680 -3.520 1.00 0.00 C ATOM 529 O ALA A 40 6.928 4.040 -4.497 1.00 0.00 O ATOM 530 CB ALA A 40 6.815 1.349 -2.661 1.00 0.00 C ATOM 0 H ALA A 40 5.678 2.458 -0.772 1.00 0.00 H new ATOM 0 HA ALA A 40 7.985 3.103 -2.388 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.285 1.105 -3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.318 0.808 -1.860 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.764 1.060 -2.690 1.00 0.00 H new ATOM 536 N VAL A 41 4.991 3.958 -3.333 1.00 0.00 N ATOM 537 CA VAL A 41 4.244 4.735 -4.307 1.00 0.00 C ATOM 538 C VAL A 41 4.925 6.092 -4.501 1.00 0.00 C ATOM 539 O VAL A 41 5.145 6.523 -5.631 1.00 0.00 O ATOM 540 CB VAL A 41 2.783 4.856 -3.870 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.071 5.971 -4.639 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.050 3.524 -4.033 1.00 0.00 C ATOM 0 H VAL A 41 4.451 3.659 -2.521 1.00 0.00 H new ATOM 0 HA VAL A 41 4.239 4.233 -5.274 1.00 0.00 H new ATOM 0 HB VAL A 41 2.771 5.118 -2.812 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.034 6.036 -4.309 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.572 6.921 -4.450 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.099 5.752 -5.706 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.014 3.638 -3.715 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.077 3.219 -5.079 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.536 2.764 -3.421 1.00 0.00 H new ATOM 552 N VAL A 42 5.238 6.726 -3.381 1.00 0.00 N ATOM 553 CA VAL A 42 5.888 8.025 -3.413 1.00 0.00 C ATOM 554 C VAL A 42 7.224 7.903 -4.151 1.00 0.00 C ATOM 555 O VAL A 42 7.663 8.847 -4.805 1.00 0.00 O ATOM 556 CB VAL A 42 6.038 8.571 -1.991 1.00 0.00 C ATOM 557 CG1 VAL A 42 6.559 10.009 -2.009 1.00 0.00 C ATOM 558 CG2 VAL A 42 4.719 8.473 -1.225 1.00 0.00 C ATOM 0 H VAL A 42 5.054 6.364 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 42 5.278 8.744 -3.960 1.00 0.00 H new ATOM 0 HB VAL A 42 6.772 7.956 -1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.657 10.373 -0.986 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.532 10.037 -2.499 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.860 10.643 -2.555 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.853 8.867 -0.218 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.954 9.052 -1.743 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.408 7.430 -1.168 1.00 0.00 H new ATOM 568 N GLU A 43 7.831 6.733 -4.020 1.00 0.00 N ATOM 569 CA GLU A 43 9.107 6.476 -4.665 1.00 0.00 C ATOM 570 C GLU A 43 8.912 6.292 -6.171 1.00 0.00 C ATOM 571 O GLU A 43 9.858 6.428 -6.945 1.00 0.00 O ATOM 572 CB GLU A 43 9.798 5.257 -4.049 1.00 0.00 C ATOM 573 CG GLU A 43 11.308 5.480 -3.939 1.00 0.00 C ATOM 574 CD GLU A 43 11.628 6.560 -2.904 1.00 0.00 C ATOM 575 OE1 GLU A 43 10.974 6.626 -1.853 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.597 7.350 -3.222 1.00 0.00 O ATOM 0 H GLU A 43 7.463 5.952 -3.477 1.00 0.00 H new ATOM 0 HA GLU A 43 9.754 7.339 -4.504 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.383 5.060 -3.061 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.600 4.376 -4.659 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.798 4.547 -3.660 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.708 5.772 -4.910 1.00 0.00 H new ATOM 582 N SER A 44 7.677 5.985 -6.542 1.00 0.00 N ATOM 583 CA SER A 44 7.346 5.780 -7.943 1.00 0.00 C ATOM 584 C SER A 44 6.739 7.057 -8.528 1.00 0.00 C ATOM 585 O SER A 44 5.941 6.997 -9.463 1.00 0.00 O ATOM 586 CB SER A 44 6.380 4.606 -8.114 1.00 0.00 C ATOM 587 OG SER A 44 7.058 3.404 -8.470 1.00 0.00 O ATOM 0 H SER A 44 6.894 5.873 -5.898 1.00 0.00 H new ATOM 0 HA SER A 44 8.263 5.541 -8.481 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.830 4.451 -7.186 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.646 4.849 -8.882 1.00 0.00 H new ATOM 0 HG SER A 44 6.466 2.843 -9.013 1.00 0.00 H new ATOM 592 N ASN A 45 7.142 8.181 -7.956 1.00 0.00 N ATOM 593 CA ASN A 45 6.647 9.471 -8.410 1.00 0.00 C ATOM 594 C ASN A 45 5.156 9.582 -8.087 1.00 0.00 C ATOM 595 O ASN A 45 4.487 10.508 -8.543 1.00 0.00 O ATOM 596 CB ASN A 45 6.817 9.624 -9.922 1.00 0.00 C ATOM 597 CG ASN A 45 7.759 10.783 -10.254 1.00 0.00 C ATOM 598 OD1 ASN A 45 8.878 10.865 -9.773 1.00 0.00 O ATOM 599 ND2 ASN A 45 7.247 11.671 -11.099 1.00 0.00 N ATOM 0 H ASN A 45 7.805 8.227 -7.182 1.00 0.00 H new ATOM 0 HA ASN A 45 7.217 10.249 -7.903 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.211 8.699 -10.343 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.845 9.796 -10.385 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.797 12.482 -11.382 1.00 0.00 H new ATOM 0 HD22 ASN A 45 6.303 11.542 -11.464 1.00 0.00 H new ATOM 605 N GLY A 46 4.679 8.626 -7.304 1.00 0.00 N ATOM 606 CA GLY A 46 3.279 8.606 -6.915 1.00 0.00 C ATOM 607 C GLY A 46 2.416 7.972 -8.008 1.00 0.00 C ATOM 608 O GLY A 46 1.190 8.064 -7.968 1.00 0.00 O ATOM 0 H GLY A 46 5.237 7.859 -6.928 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.164 8.048 -5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.937 9.623 -6.720 1.00 0.00 H new ATOM 612 N THR A 47 3.090 7.343 -8.960 1.00 0.00 N ATOM 613 CA THR A 47 2.400 6.694 -10.062 1.00 0.00 C ATOM 614 C THR A 47 1.907 5.309 -9.641 1.00 0.00 C ATOM 615 O THR A 47 0.765 4.942 -9.912 1.00 0.00 O ATOM 616 CB THR A 47 3.349 6.663 -11.261 1.00 0.00 C ATOM 617 OG1 THR A 47 3.030 7.847 -11.988 1.00 0.00 O ATOM 618 CG2 THR A 47 3.025 5.529 -12.235 1.00 0.00 C ATOM 0 H THR A 47 4.107 7.269 -8.991 1.00 0.00 H new ATOM 0 HA THR A 47 1.507 7.248 -10.351 1.00 0.00 H new ATOM 0 HB THR A 47 4.375 6.557 -10.909 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.601 7.907 -12.782 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.728 5.552 -13.068 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.105 4.572 -11.719 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.010 5.653 -12.614 1.00 0.00 H new ATOM 626 N LEU A 48 2.793 4.574 -8.983 1.00 0.00 N ATOM 627 CA LEU A 48 2.463 3.237 -8.523 1.00 0.00 C ATOM 628 C LEU A 48 1.084 3.257 -7.860 1.00 0.00 C ATOM 629 O LEU A 48 0.813 4.102 -7.008 1.00 0.00 O ATOM 630 CB LEU A 48 3.572 2.692 -7.620 1.00 0.00 C ATOM 631 CG LEU A 48 3.742 1.172 -7.608 1.00 0.00 C ATOM 632 CD1 LEU A 48 4.081 0.648 -9.006 1.00 0.00 C ATOM 633 CD2 LEU A 48 4.778 0.743 -6.568 1.00 0.00 C ATOM 0 H LEU A 48 3.739 4.881 -8.758 1.00 0.00 H new ATOM 0 HA LEU A 48 2.403 2.548 -9.365 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.517 3.141 -7.927 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.378 3.024 -6.600 1.00 0.00 H new ATOM 0 HG LEU A 48 2.792 0.724 -7.317 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.197 -0.435 -8.970 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.277 0.905 -9.696 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.011 1.101 -9.349 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.879 -0.342 -6.581 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.740 1.200 -6.803 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.455 1.066 -5.578 1.00 0.00 H new ATOM 644 N THR A 49 0.249 2.317 -8.276 1.00 0.00 N ATOM 645 CA THR A 49 -1.095 2.216 -7.734 1.00 0.00 C ATOM 646 C THR A 49 -1.298 0.856 -7.061 1.00 0.00 C ATOM 647 O THR A 49 -0.336 0.125 -6.829 1.00 0.00 O ATOM 648 CB THR A 49 -2.085 2.485 -8.869 1.00 0.00 C ATOM 649 OG1 THR A 49 -2.149 1.249 -9.574 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.538 3.475 -9.900 1.00 0.00 C ATOM 0 H THR A 49 0.477 1.618 -8.983 1.00 0.00 H new ATOM 0 HA THR A 49 -1.263 2.959 -6.954 1.00 0.00 H new ATOM 0 HB THR A 49 -3.017 2.870 -8.455 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.771 1.334 -10.327 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.279 3.631 -10.684 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.320 4.425 -9.412 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.624 3.075 -10.339 1.00 0.00 H new ATOM 658 N LEU A 50 -2.555 0.560 -6.766 1.00 0.00 N ATOM 659 CA LEU A 50 -2.896 -0.699 -6.124 1.00 0.00 C ATOM 660 C LEU A 50 -3.625 -1.597 -7.127 1.00 0.00 C ATOM 661 O LEU A 50 -4.707 -1.254 -7.600 1.00 0.00 O ATOM 662 CB LEU A 50 -3.685 -0.448 -4.838 1.00 0.00 C ATOM 663 CG LEU A 50 -4.213 -1.692 -4.122 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.120 -2.338 -3.267 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.462 -1.363 -3.301 1.00 0.00 C ATOM 0 H LEU A 50 -3.350 1.170 -6.959 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.993 -1.228 -5.819 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.048 0.102 -4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.531 0.197 -5.074 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.506 -2.422 -4.877 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.522 -3.220 -2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.285 -2.630 -3.904 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.774 -1.625 -2.519 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.817 -2.265 -2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.218 -0.607 -2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.241 -0.983 -3.961 1.00 0.00 H new ATOM 676 N SER A 51 -3.001 -2.728 -7.420 1.00 0.00 N ATOM 677 CA SER A 51 -3.577 -3.678 -8.358 1.00 0.00 C ATOM 678 C SER A 51 -4.734 -4.430 -7.697 1.00 0.00 C ATOM 679 O SER A 51 -5.759 -4.680 -8.330 1.00 0.00 O ATOM 680 CB SER A 51 -2.521 -4.664 -8.862 1.00 0.00 C ATOM 681 OG SER A 51 -2.680 -4.954 -10.247 1.00 0.00 O ATOM 0 H SER A 51 -2.103 -3.008 -7.025 1.00 0.00 H new ATOM 0 HA SER A 51 -3.956 -3.124 -9.217 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.527 -4.250 -8.690 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.585 -5.589 -8.288 1.00 0.00 H new ATOM 0 HG SER A 51 -1.986 -5.585 -10.531 1.00 0.00 H new ATOM 686 N HIS A 52 -4.530 -4.771 -6.434 1.00 0.00 N ATOM 687 CA HIS A 52 -5.544 -5.490 -5.680 1.00 0.00 C ATOM 688 C HIS A 52 -5.069 -5.684 -4.239 1.00 0.00 C ATOM 689 O HIS A 52 -3.917 -5.399 -3.916 1.00 0.00 O ATOM 690 CB HIS A 52 -5.900 -6.809 -6.369 1.00 0.00 C ATOM 691 CG HIS A 52 -4.718 -7.721 -6.598 1.00 0.00 C ATOM 692 ND1 HIS A 52 -3.889 -7.610 -7.701 1.00 0.00 N ATOM 693 CD2 HIS A 52 -4.236 -8.757 -5.856 1.00 0.00 C ATOM 694 CE1 HIS A 52 -2.954 -8.545 -7.616 1.00 0.00 C ATOM 695 NE2 HIS A 52 -3.170 -9.255 -6.472 1.00 0.00 N ATOM 0 H HIS A 52 -3.678 -4.563 -5.913 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.463 -4.904 -5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.640 -7.335 -5.765 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.369 -6.591 -7.329 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -3.982 -6.925 -8.451 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.651 -9.113 -4.924 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.160 -8.715 -8.328 1.00 0.00 H new ATOM 703 N PHE A 53 -5.983 -6.168 -3.409 1.00 0.00 N ATOM 704 CA PHE A 53 -5.673 -6.404 -2.009 1.00 0.00 C ATOM 705 C PHE A 53 -4.948 -7.738 -1.826 1.00 0.00 C ATOM 706 O PHE A 53 -4.802 -8.506 -2.775 1.00 0.00 O ATOM 707 CB PHE A 53 -7.005 -6.452 -1.258 1.00 0.00 C ATOM 708 CG PHE A 53 -7.441 -5.105 -0.677 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.812 -4.094 -1.509 1.00 0.00 C ATOM 710 CD2 PHE A 53 -7.458 -4.919 0.670 1.00 0.00 C ATOM 711 CE1 PHE A 53 -8.217 -2.845 -0.970 1.00 0.00 C ATOM 712 CE2 PHE A 53 -7.862 -3.669 1.209 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.234 -2.659 0.377 1.00 0.00 C ATOM 0 H PHE A 53 -6.938 -6.403 -3.680 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.023 -5.614 -1.633 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.780 -6.812 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.928 -7.177 -0.448 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.798 -4.242 -2.579 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.164 -5.722 1.330 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.512 -2.042 -1.630 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.874 -3.520 2.279 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.543 -1.709 0.787 1.00 0.00 H new ATOM 722 N GLY A 54 -4.513 -7.975 -0.596 1.00 0.00 N ATOM 723 CA GLY A 54 -3.808 -9.204 -0.275 1.00 0.00 C ATOM 724 C GLY A 54 -2.532 -9.337 -1.110 1.00 0.00 C ATOM 725 O GLY A 54 -2.225 -8.468 -1.924 1.00 0.00 O ATOM 0 H GLY A 54 -4.636 -7.336 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.556 -9.217 0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.458 -10.059 -0.459 1.00 0.00 H new ATOM 729 N LYS A 55 -1.825 -10.434 -0.879 1.00 0.00 N ATOM 730 CA LYS A 55 -0.590 -10.693 -1.601 1.00 0.00 C ATOM 731 C LYS A 55 -0.833 -10.516 -3.101 1.00 0.00 C ATOM 732 O LYS A 55 -1.974 -10.358 -3.534 1.00 0.00 O ATOM 733 CB LYS A 55 -0.030 -12.066 -1.226 1.00 0.00 C ATOM 734 CG LYS A 55 -1.001 -13.182 -1.620 1.00 0.00 C ATOM 735 CD LYS A 55 -0.545 -13.877 -2.905 1.00 0.00 C ATOM 736 CE LYS A 55 0.435 -15.011 -2.595 1.00 0.00 C ATOM 737 NZ LYS A 55 -0.157 -16.319 -2.954 1.00 0.00 N ATOM 0 H LYS A 55 -2.083 -11.153 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 55 0.176 -9.972 -1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.928 -12.220 -1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.158 -12.105 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.070 -13.911 -0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.999 -12.768 -1.761 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.411 -14.274 -3.435 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.071 -13.152 -3.567 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.362 -14.860 -3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.691 -14.999 -1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.520 -17.078 -2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.029 -16.467 -2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.379 -16.333 -3.970 1.00 0.00 H new ATOM 747 N CYS A 56 0.257 -10.548 -3.852 1.00 0.00 N ATOM 748 CA CYS A 56 0.177 -10.393 -5.295 1.00 0.00 C ATOM 749 C CYS A 56 0.132 -11.786 -5.925 1.00 0.00 C ATOM 750 O CYS A 56 -0.893 -12.191 -6.472 1.00 0.00 O ATOM 751 CB CYS A 56 1.336 -9.557 -5.840 1.00 0.00 C ATOM 752 SG CYS A 56 0.995 -8.714 -7.427 1.00 0.00 S ATOM 0 H CYS A 56 1.201 -10.679 -3.489 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.730 -9.848 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.605 -8.806 -5.097 1.00 0.00 H new ATOM 0 HB3 CYS A 56 2.204 -10.204 -5.968 1.00 0.00 H new