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 Set 1.1: A 33 ASN : amide:sc= -5.62! C(o=-5.6!,f=-10!) USER MOD Set 1.2: A 36 ASN : amide:sc= 0.0485 X(o=-5.6,f=-5.6) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 159:sc= -3.52! USER MOD Single : A 13 LYS NZ :NH3+ -155:sc= -0.194 (180deg=-1.08) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.258 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.348 K(o=-0.35,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 87:sc= -1.15 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.0281 X(o=-0.028,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -90:sc= 1.11 USER MOD Single : A 49 THR OG1 : rot 180:sc=-0.00328 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= 0.427 K(o=0.43,f=-1.9!) USER MOD Single : A 55 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000316) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.663 0.957 4.736 1.00 0.00 N ATOM 66 CA VAL A 6 -4.638 -0.073 4.775 1.00 0.00 C ATOM 67 C VAL A 6 -3.705 0.188 5.960 1.00 0.00 C ATOM 68 O VAL A 6 -3.522 1.333 6.370 1.00 0.00 O ATOM 69 CB VAL A 6 -3.902 -0.131 3.437 1.00 0.00 C ATOM 70 CG1 VAL A 6 -2.694 -1.067 3.515 1.00 0.00 C ATOM 71 CG2 VAL A 6 -4.847 -0.549 2.308 1.00 0.00 C ATOM 0 HA VAL A 6 -5.088 -1.054 4.925 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.536 0.871 3.214 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.188 -1.090 2.550 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.004 -0.707 4.278 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.028 -2.072 3.773 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.298 -0.582 1.367 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.257 -1.535 2.524 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.660 0.173 2.228 1.00 0.00 H new ATOM 81 N ASP A 7 -3.141 -0.894 6.477 1.00 0.00 N ATOM 82 CA ASP A 7 -2.231 -0.796 7.605 1.00 0.00 C ATOM 83 C ASP A 7 -0.804 -0.596 7.090 1.00 0.00 C ATOM 84 O ASP A 7 -0.282 -1.435 6.357 1.00 0.00 O ATOM 85 CB ASP A 7 -2.256 -2.076 8.445 1.00 0.00 C ATOM 86 CG ASP A 7 -1.297 -2.085 9.638 1.00 0.00 C ATOM 87 OD1 ASP A 7 -0.607 -1.092 9.909 1.00 0.00 O ATOM 88 OD2 ASP A 7 -1.276 -3.185 10.310 1.00 0.00 O ATOM 0 H ASP A 7 -3.297 -1.842 6.135 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.547 0.046 8.220 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.270 -2.232 8.812 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.017 -2.921 7.799 1.00 0.00 H new ATOM 93 N CYS A 8 -0.215 0.519 7.494 1.00 0.00 N ATOM 94 CA CYS A 8 1.142 0.840 7.083 1.00 0.00 C ATOM 95 C CYS A 8 1.750 1.781 8.124 1.00 0.00 C ATOM 96 O CYS A 8 2.335 2.805 7.774 1.00 0.00 O ATOM 97 CB CYS A 8 1.179 1.443 5.678 1.00 0.00 C ATOM 98 SG CYS A 8 0.348 0.442 4.390 1.00 0.00 S ATOM 0 H CYS A 8 -0.652 1.212 8.102 1.00 0.00 H new ATOM 0 HA CYS A 8 1.735 -0.073 7.031 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.714 2.428 5.709 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.219 1.590 5.389 1.00 0.00 H new ATOM 102 N SER A 9 1.592 1.401 9.383 1.00 0.00 N ATOM 103 CA SER A 9 2.117 2.198 10.477 1.00 0.00 C ATOM 104 C SER A 9 3.111 1.372 11.297 1.00 0.00 C ATOM 105 O SER A 9 3.051 1.363 12.526 1.00 0.00 O ATOM 106 CB SER A 9 0.991 2.716 11.374 1.00 0.00 C ATOM 107 OG SER A 9 0.332 3.845 10.806 1.00 0.00 O ATOM 0 H SER A 9 1.107 0.551 9.670 1.00 0.00 H new ATOM 0 HA SER A 9 2.632 3.060 10.053 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.266 1.920 11.542 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.399 2.986 12.348 1.00 0.00 H new ATOM 0 HG SER A 9 -0.381 4.145 11.408 1.00 0.00 H new ATOM 112 N GLU A 10 4.001 0.697 10.585 1.00 0.00 N ATOM 113 CA GLU A 10 5.004 -0.131 11.231 1.00 0.00 C ATOM 114 C GLU A 10 6.091 -0.527 10.228 1.00 0.00 C ATOM 115 O GLU A 10 6.690 -1.595 10.346 1.00 0.00 O ATOM 116 CB GLU A 10 4.368 -1.368 11.867 1.00 0.00 C ATOM 117 CG GLU A 10 3.720 -2.260 10.806 1.00 0.00 C ATOM 118 CD GLU A 10 2.447 -1.616 10.253 1.00 0.00 C ATOM 119 OE1 GLU A 10 2.467 -1.050 9.150 1.00 0.00 O ATOM 120 OE2 GLU A 10 1.410 -1.721 11.012 1.00 0.00 O ATOM 0 H GLU A 10 4.048 0.707 9.566 1.00 0.00 H new ATOM 0 HA GLU A 10 5.467 0.449 12.029 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.127 -1.933 12.408 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.618 -1.061 12.596 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.425 -2.436 9.994 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.482 -3.232 11.238 1.00 0.00 H new ATOM 126 N TYR A 11 6.312 0.354 9.264 1.00 0.00 N ATOM 127 CA TYR A 11 7.314 0.109 8.242 1.00 0.00 C ATOM 128 C TYR A 11 8.538 1.005 8.449 1.00 0.00 C ATOM 129 O TYR A 11 8.472 1.994 9.176 1.00 0.00 O ATOM 130 CB TYR A 11 6.655 0.469 6.909 1.00 0.00 C ATOM 131 CG TYR A 11 6.425 -0.729 5.985 1.00 0.00 C ATOM 132 CD1 TYR A 11 5.433 -1.644 6.275 1.00 0.00 C ATOM 133 CD2 TYR A 11 7.210 -0.895 4.862 1.00 0.00 C ATOM 134 CE1 TYR A 11 5.217 -2.771 5.407 1.00 0.00 C ATOM 135 CE2 TYR A 11 6.993 -2.022 3.993 1.00 0.00 C ATOM 136 CZ TYR A 11 6.008 -2.905 4.308 1.00 0.00 C ATOM 137 OH TYR A 11 5.803 -3.970 3.487 1.00 0.00 O ATOM 0 H TYR A 11 5.814 1.239 9.169 1.00 0.00 H new ATOM 0 HA TYR A 11 7.651 -0.927 8.276 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.698 0.951 7.107 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.279 1.199 6.393 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.819 -1.514 7.154 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.987 -0.180 4.635 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.445 -3.494 5.623 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.599 -2.163 3.110 1.00 0.00 H new ATOM 0 HH TYR A 11 6.178 -3.778 2.602 1.00 0.00 H new ATOM 146 N PRO A 12 9.656 0.614 7.779 1.00 0.00 N ATOM 147 CA PRO A 12 9.649 -0.571 6.939 1.00 0.00 C ATOM 148 C PRO A 12 9.670 -1.845 7.787 1.00 0.00 C ATOM 149 O PRO A 12 10.295 -1.879 8.845 1.00 0.00 O ATOM 150 CB PRO A 12 10.873 -0.430 6.050 1.00 0.00 C ATOM 151 CG PRO A 12 11.772 0.586 6.735 1.00 0.00 C ATOM 152 CD PRO A 12 10.950 1.288 7.805 1.00 0.00 C ATOM 0 HA PRO A 12 8.744 -0.655 6.338 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.383 -1.386 5.933 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.594 -0.094 5.052 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.636 0.093 7.180 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.154 1.307 6.012 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.421 1.204 8.785 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.847 2.352 7.591 1.00 0.00 H new ATOM 157 N LYS A 13 8.980 -2.861 7.289 1.00 0.00 N ATOM 158 CA LYS A 13 8.911 -4.133 7.987 1.00 0.00 C ATOM 159 C LYS A 13 10.115 -4.991 7.594 1.00 0.00 C ATOM 160 O LYS A 13 10.613 -4.893 6.473 1.00 0.00 O ATOM 161 CB LYS A 13 7.563 -4.811 7.734 1.00 0.00 C ATOM 162 CG LYS A 13 6.433 -4.067 8.447 1.00 0.00 C ATOM 163 CD LYS A 13 5.201 -4.961 8.604 1.00 0.00 C ATOM 164 CE LYS A 13 3.915 -4.170 8.359 1.00 0.00 C ATOM 165 NZ LYS A 13 3.158 -4.751 7.226 1.00 0.00 N ATOM 0 H LYS A 13 8.464 -2.829 6.410 1.00 0.00 H new ATOM 0 HA LYS A 13 8.967 -3.980 9.065 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.363 -4.843 6.663 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.600 -5.843 8.082 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.773 -3.735 9.428 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.168 -3.173 7.882 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.259 -5.793 7.903 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.183 -5.389 9.606 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.299 -4.178 9.258 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.156 -3.128 8.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.555 -4.019 6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.823 -5.111 6.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.563 -5.532 7.570 1.00 0.00 H new ATOM 175 N ASP A 14 10.548 -5.814 8.537 1.00 0.00 N ATOM 176 CA ASP A 14 11.685 -6.689 8.303 1.00 0.00 C ATOM 177 C ASP A 14 11.344 -7.671 7.181 1.00 0.00 C ATOM 178 O ASP A 14 12.184 -7.965 6.332 1.00 0.00 O ATOM 179 CB ASP A 14 12.021 -7.501 9.556 1.00 0.00 C ATOM 180 CG ASP A 14 12.097 -6.691 10.850 1.00 0.00 C ATOM 181 OD1 ASP A 14 11.122 -6.612 11.613 1.00 0.00 O ATOM 182 OD2 ASP A 14 13.232 -6.116 11.069 1.00 0.00 O ATOM 0 H ASP A 14 10.132 -5.894 9.465 1.00 0.00 H new ATOM 0 HA ASP A 14 12.540 -6.068 8.035 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.270 -8.281 9.677 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.977 -8.001 9.401 1.00 0.00 H new ATOM 187 N ALA A 15 10.110 -8.150 7.212 1.00 0.00 N ATOM 188 CA ALA A 15 9.647 -9.093 6.207 1.00 0.00 C ATOM 189 C ALA A 15 8.537 -8.444 5.378 1.00 0.00 C ATOM 190 O ALA A 15 8.083 -7.346 5.694 1.00 0.00 O ATOM 191 CB ALA A 15 9.187 -10.383 6.891 1.00 0.00 C ATOM 0 H ALA A 15 9.416 -7.903 7.917 1.00 0.00 H new ATOM 0 HA ALA A 15 10.456 -9.356 5.525 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.840 -11.090 6.138 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.020 -10.820 7.442 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.373 -10.159 7.581 1.00 0.00 H new ATOM 197 N CYS A 16 8.133 -9.152 4.334 1.00 0.00 N ATOM 198 CA CYS A 16 7.084 -8.659 3.456 1.00 0.00 C ATOM 199 C CYS A 16 6.077 -9.789 3.229 1.00 0.00 C ATOM 200 O CYS A 16 6.378 -10.954 3.482 1.00 0.00 O ATOM 201 CB CYS A 16 7.652 -8.126 2.139 1.00 0.00 C ATOM 202 SG CYS A 16 6.405 -7.819 0.835 1.00 0.00 S ATOM 0 H CYS A 16 8.512 -10.063 4.076 1.00 0.00 H new ATOM 0 HA CYS A 16 6.580 -7.814 3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.185 -7.196 2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.385 -8.838 1.761 1.00 0.00 H new ATOM 206 N THR A 17 4.902 -9.404 2.754 1.00 0.00 N ATOM 207 CA THR A 17 3.850 -10.370 2.488 1.00 0.00 C ATOM 208 C THR A 17 4.036 -10.997 1.105 1.00 0.00 C ATOM 209 O THR A 17 4.574 -10.361 0.199 1.00 0.00 O ATOM 210 CB THR A 17 2.504 -9.661 2.658 1.00 0.00 C ATOM 211 OG1 THR A 17 2.461 -8.733 1.578 1.00 0.00 O ATOM 212 CG2 THR A 17 2.460 -8.780 3.909 1.00 0.00 C ATOM 0 H THR A 17 4.655 -8.436 2.546 1.00 0.00 H new ATOM 0 HA THR A 17 3.889 -11.200 3.193 1.00 0.00 H new ATOM 0 HB THR A 17 1.707 -10.403 2.708 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.620 -8.231 1.611 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.484 -8.300 3.982 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.629 -9.395 4.793 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.235 -8.017 3.844 1.00 0.00 H new ATOM 220 N LEU A 18 3.581 -12.235 0.984 1.00 0.00 N ATOM 221 CA LEU A 18 3.691 -12.953 -0.273 1.00 0.00 C ATOM 222 C LEU A 18 2.333 -12.949 -0.979 1.00 0.00 C ATOM 223 O LEU A 18 2.223 -13.386 -2.123 1.00 0.00 O ATOM 224 CB LEU A 18 4.259 -14.355 -0.040 1.00 0.00 C ATOM 225 CG LEU A 18 3.237 -15.446 0.290 1.00 0.00 C ATOM 226 CD1 LEU A 18 2.364 -15.037 1.478 1.00 0.00 C ATOM 227 CD2 LEU A 18 2.402 -15.806 -0.939 1.00 0.00 C ATOM 0 H LEU A 18 3.135 -12.759 1.737 1.00 0.00 H new ATOM 0 HA LEU A 18 4.397 -12.454 -0.937 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.807 -14.656 -0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.981 -14.302 0.775 1.00 0.00 H new ATOM 0 HG LEU A 18 3.779 -16.345 0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.646 -15.829 1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.994 -14.872 2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.829 -14.118 1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.684 -16.583 -0.676 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.868 -14.922 -1.288 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.057 -16.170 -1.730 1.00 0.00 H new ATOM 238 N GLU A 19 1.334 -12.450 -0.266 1.00 0.00 N ATOM 239 CA GLU A 19 -0.012 -12.383 -0.809 1.00 0.00 C ATOM 240 C GLU A 19 -0.063 -11.404 -1.984 1.00 0.00 C ATOM 241 O GLU A 19 0.645 -10.397 -1.989 1.00 0.00 O ATOM 242 CB GLU A 19 -1.023 -11.994 0.272 1.00 0.00 C ATOM 243 CG GLU A 19 -1.617 -13.236 0.940 1.00 0.00 C ATOM 244 CD GLU A 19 -0.731 -13.717 2.091 1.00 0.00 C ATOM 245 OE1 GLU A 19 0.283 -13.076 2.403 1.00 0.00 O ATOM 246 OE2 GLU A 19 -1.130 -14.798 2.670 1.00 0.00 O ATOM 0 H GLU A 19 1.430 -12.088 0.683 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.284 -13.374 -1.174 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.537 -11.371 1.022 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.821 -11.397 -0.169 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.615 -13.009 1.315 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.726 -14.032 0.204 1.00 0.00 H new ATOM 252 N TYR A 20 -0.906 -11.732 -2.951 1.00 0.00 N ATOM 253 CA TYR A 20 -1.057 -10.894 -4.129 1.00 0.00 C ATOM 254 C TYR A 20 -2.273 -9.976 -3.995 1.00 0.00 C ATOM 255 O TYR A 20 -3.404 -10.398 -4.232 1.00 0.00 O ATOM 256 CB TYR A 20 -1.282 -11.851 -5.301 1.00 0.00 C ATOM 257 CG TYR A 20 -0.976 -11.240 -6.671 1.00 0.00 C ATOM 258 CD1 TYR A 20 -1.009 -9.871 -6.838 1.00 0.00 C ATOM 259 CD2 TYR A 20 -0.665 -12.060 -7.736 1.00 0.00 C ATOM 260 CE1 TYR A 20 -0.719 -9.297 -8.127 1.00 0.00 C ATOM 261 CE2 TYR A 20 -0.376 -11.485 -9.025 1.00 0.00 C ATOM 262 CZ TYR A 20 -0.417 -10.132 -9.157 1.00 0.00 C ATOM 263 OH TYR A 20 -0.144 -9.590 -10.373 1.00 0.00 O ATOM 0 H TYR A 20 -1.492 -12.567 -2.944 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.179 -10.263 -4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.658 -12.734 -5.161 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.319 -12.188 -5.288 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.252 -9.230 -6.003 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.638 -13.132 -7.604 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.741 -8.227 -8.272 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.132 -12.115 -9.868 1.00 0.00 H new ATOM 0 HH TYR A 20 0.055 -10.305 -11.013 1.00 0.00 H new ATOM 272 N ARG A 21 -2.000 -8.736 -3.615 1.00 0.00 N ATOM 273 CA ARG A 21 -3.057 -7.754 -3.447 1.00 0.00 C ATOM 274 C ARG A 21 -2.687 -6.449 -4.155 1.00 0.00 C ATOM 275 O ARG A 21 -1.984 -5.610 -3.593 1.00 0.00 O ATOM 276 CB ARG A 21 -3.312 -7.467 -1.965 1.00 0.00 C ATOM 277 CG ARG A 21 -3.870 -8.703 -1.256 1.00 0.00 C ATOM 278 CD ARG A 21 -5.376 -8.836 -1.490 1.00 0.00 C ATOM 279 NE ARG A 21 -5.688 -10.180 -2.028 1.00 0.00 N ATOM 280 CZ ARG A 21 -6.885 -10.772 -1.923 1.00 0.00 C ATOM 281 NH1 ARG A 21 -7.891 -10.143 -1.299 1.00 0.00 N ATOM 282 NH2 ARG A 21 -7.078 -11.992 -2.441 1.00 0.00 N ATOM 0 H ARG A 21 -1.061 -8.389 -3.419 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.965 -8.166 -3.888 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.383 -7.157 -1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.014 -6.639 -1.867 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.362 -9.596 -1.620 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.669 -8.635 -0.187 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.913 -8.676 -0.555 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.713 -8.069 -2.187 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.945 -10.687 -2.509 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.745 -9.214 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.803 -10.594 -1.219 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.313 -12.471 -2.916 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.990 -12.442 -2.360 1.00 0.00 H new ATOM 293 N PRO A 22 -3.191 -6.314 -5.411 1.00 0.00 N ATOM 294 CA PRO A 22 -2.921 -5.126 -6.202 1.00 0.00 C ATOM 295 C PRO A 22 -3.747 -3.938 -5.707 1.00 0.00 C ATOM 296 O PRO A 22 -4.975 -4.003 -5.669 1.00 0.00 O ATOM 297 CB PRO A 22 -3.248 -5.522 -7.632 1.00 0.00 C ATOM 298 CG PRO A 22 -4.127 -6.759 -7.531 1.00 0.00 C ATOM 299 CD PRO A 22 -4.027 -7.287 -6.110 1.00 0.00 C ATOM 0 HA PRO A 22 -1.886 -4.794 -6.122 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.766 -4.716 -8.152 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.340 -5.733 -8.196 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.161 -6.514 -7.775 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.802 -7.517 -8.244 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.011 -7.369 -5.648 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.581 -8.281 -6.087 1.00 0.00 H new ATOM 304 N LEU A 23 -3.041 -2.879 -5.338 1.00 0.00 N ATOM 305 CA LEU A 23 -3.694 -1.678 -4.845 1.00 0.00 C ATOM 306 C LEU A 23 -3.117 -0.458 -5.564 1.00 0.00 C ATOM 307 O LEU A 23 -1.985 -0.494 -6.046 1.00 0.00 O ATOM 308 CB LEU A 23 -3.593 -1.599 -3.321 1.00 0.00 C ATOM 309 CG LEU A 23 -2.179 -1.656 -2.738 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.864 -0.389 -1.941 1.00 0.00 C ATOM 311 CD2 LEU A 23 -1.979 -2.923 -1.905 1.00 0.00 C ATOM 0 H LEU A 23 -2.023 -2.828 -5.371 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.760 -1.706 -5.068 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.062 -0.671 -2.993 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.173 -2.418 -2.895 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.470 -1.701 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.854 -0.455 -1.537 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.938 0.480 -2.595 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.576 -0.288 -1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.966 -2.938 -1.503 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.696 -2.935 -1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.133 -3.800 -2.534 1.00 0.00 H new ATOM 322 N CYS A 24 -3.920 0.595 -5.614 1.00 0.00 N ATOM 323 CA CYS A 24 -3.503 1.824 -6.266 1.00 0.00 C ATOM 324 C CYS A 24 -3.373 2.914 -5.199 1.00 0.00 C ATOM 325 O CYS A 24 -4.257 3.074 -4.359 1.00 0.00 O ATOM 326 CB CYS A 24 -4.468 2.230 -7.381 1.00 0.00 C ATOM 327 SG CYS A 24 -4.108 3.847 -8.160 1.00 0.00 S ATOM 0 H CYS A 24 -4.858 0.622 -5.213 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.538 1.672 -6.749 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.454 1.460 -8.152 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.479 2.256 -6.975 1.00 0.00 H new ATOM 331 N GLY A 25 -2.263 3.636 -5.268 1.00 0.00 N ATOM 332 CA GLY A 25 -2.007 4.705 -4.318 1.00 0.00 C ATOM 333 C GLY A 25 -2.563 6.035 -4.827 1.00 0.00 C ATOM 334 O GLY A 25 -3.158 6.093 -5.903 1.00 0.00 O ATOM 0 H GLY A 25 -1.532 3.501 -5.966 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.462 4.460 -3.358 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.934 4.796 -4.148 1.00 0.00 H new ATOM 338 N SER A 26 -2.349 7.073 -4.032 1.00 0.00 N ATOM 339 CA SER A 26 -2.822 8.401 -4.389 1.00 0.00 C ATOM 340 C SER A 26 -1.921 9.004 -5.468 1.00 0.00 C ATOM 341 O SER A 26 -2.347 9.878 -6.221 1.00 0.00 O ATOM 342 CB SER A 26 -2.871 9.316 -3.164 1.00 0.00 C ATOM 343 OG SER A 26 -2.859 10.694 -3.528 1.00 0.00 O ATOM 0 H SER A 26 -1.854 7.022 -3.141 1.00 0.00 H new ATOM 0 HA SER A 26 -3.835 8.310 -4.780 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.770 9.101 -2.586 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.019 9.104 -2.518 1.00 0.00 H new ATOM 0 HG SER A 26 -2.893 11.246 -2.719 1.00 0.00 H new ATOM 348 N ASP A 27 -0.690 8.514 -5.508 1.00 0.00 N ATOM 349 CA ASP A 27 0.275 8.995 -6.482 1.00 0.00 C ATOM 350 C ASP A 27 0.105 8.217 -7.788 1.00 0.00 C ATOM 351 O ASP A 27 0.925 8.338 -8.698 1.00 0.00 O ATOM 352 CB ASP A 27 1.708 8.782 -5.988 1.00 0.00 C ATOM 353 CG ASP A 27 2.082 7.328 -5.695 1.00 0.00 C ATOM 354 OD1 ASP A 27 1.337 6.600 -5.022 1.00 0.00 O ATOM 355 OD2 ASP A 27 3.206 6.943 -6.196 1.00 0.00 O ATOM 0 H ASP A 27 -0.339 7.789 -4.882 1.00 0.00 H new ATOM 0 HA ASP A 27 0.100 10.060 -6.634 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.396 9.175 -6.736 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.855 9.369 -5.081 1.00 0.00 H new ATOM 360 N ASN A 28 -0.963 7.436 -7.840 1.00 0.00 N ATOM 361 CA ASN A 28 -1.251 6.638 -9.020 1.00 0.00 C ATOM 362 C ASN A 28 -0.194 5.541 -9.159 1.00 0.00 C ATOM 363 O ASN A 28 0.297 5.283 -10.257 1.00 0.00 O ATOM 364 CB ASN A 28 -1.212 7.495 -10.287 1.00 0.00 C ATOM 365 CG ASN A 28 -1.808 6.742 -11.478 1.00 0.00 C ATOM 366 OD1 ASN A 28 -2.683 5.903 -11.340 1.00 0.00 O ATOM 367 ND2 ASN A 28 -1.287 7.087 -12.652 1.00 0.00 N ATOM 0 H ASN A 28 -1.640 7.338 -7.084 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.247 6.211 -8.903 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.766 8.419 -10.122 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.182 7.776 -10.508 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.618 6.641 -13.508 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.556 7.797 -12.697 1.00 0.00 H new ATOM 373 N LYS A 29 0.123 4.924 -8.031 1.00 0.00 N ATOM 374 CA LYS A 29 1.114 3.860 -8.012 1.00 0.00 C ATOM 375 C LYS A 29 0.424 2.534 -7.685 1.00 0.00 C ATOM 376 O LYS A 29 -0.088 2.353 -6.581 1.00 0.00 O ATOM 377 CB LYS A 29 2.259 4.209 -7.061 1.00 0.00 C ATOM 378 CG LYS A 29 3.560 4.441 -7.831 1.00 0.00 C ATOM 379 CD LYS A 29 4.555 3.306 -7.582 1.00 0.00 C ATOM 380 CE LYS A 29 5.829 3.829 -6.915 1.00 0.00 C ATOM 381 NZ LYS A 29 6.739 2.709 -6.586 1.00 0.00 N ATOM 0 H LYS A 29 -0.288 5.140 -7.123 1.00 0.00 H new ATOM 0 HA LYS A 29 1.572 3.748 -8.995 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.004 5.103 -6.492 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.397 3.402 -6.341 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.347 4.515 -8.897 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.002 5.390 -7.527 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.095 2.547 -6.950 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.807 2.824 -8.527 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.332 4.531 -7.579 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.573 4.376 -6.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.599 3.081 -6.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.262 2.054 -5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.997 2.204 -7.458 1.00 0.00 H new ATOM 391 N THR A 30 0.435 1.640 -8.663 1.00 0.00 N ATOM 392 CA THR A 30 -0.183 0.336 -8.491 1.00 0.00 C ATOM 393 C THR A 30 0.827 -0.662 -7.919 1.00 0.00 C ATOM 394 O THR A 30 1.752 -1.080 -8.614 1.00 0.00 O ATOM 395 CB THR A 30 -0.764 -0.093 -9.841 1.00 0.00 C ATOM 396 OG1 THR A 30 -1.907 0.741 -10.007 1.00 0.00 O ATOM 397 CG2 THR A 30 -1.338 -1.511 -9.806 1.00 0.00 C ATOM 0 H THR A 30 0.862 1.793 -9.577 1.00 0.00 H new ATOM 0 HA THR A 30 -0.998 0.376 -7.768 1.00 0.00 H new ATOM 0 HB THR A 30 0.010 -0.034 -10.606 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.638 1.585 -10.426 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.737 -1.766 -10.788 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.550 -2.216 -9.540 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.136 -1.562 -9.065 1.00 0.00 H new ATOM 405 N TYR A 31 0.614 -1.013 -6.660 1.00 0.00 N ATOM 406 CA TYR A 31 1.495 -1.953 -5.988 1.00 0.00 C ATOM 407 C TYR A 31 0.919 -3.370 -6.030 1.00 0.00 C ATOM 408 O TYR A 31 -0.275 -3.552 -6.260 1.00 0.00 O ATOM 409 CB TYR A 31 1.571 -1.490 -4.530 1.00 0.00 C ATOM 410 CG TYR A 31 1.994 -0.030 -4.363 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.317 0.329 -4.524 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.051 0.929 -4.051 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.713 1.704 -4.366 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.449 2.305 -3.893 1.00 0.00 C ATOM 415 CZ TYR A 31 2.760 2.624 -4.059 1.00 0.00 C ATOM 416 OH TYR A 31 3.135 3.923 -3.910 1.00 0.00 O ATOM 0 H TYR A 31 -0.155 -0.664 -6.088 1.00 0.00 H new ATOM 0 HA TYR A 31 2.472 -1.977 -6.472 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.596 -1.631 -4.063 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.276 -2.126 -3.994 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.055 -0.421 -4.768 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.016 0.648 -3.925 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.745 1.998 -4.489 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.722 3.066 -3.648 1.00 0.00 H new ATOM 0 HH TYR A 31 2.350 4.467 -3.693 1.00 0.00 H new ATOM 425 N GLY A 32 1.796 -4.337 -5.806 1.00 0.00 N ATOM 426 CA GLY A 32 1.390 -5.733 -5.815 1.00 0.00 C ATOM 427 C GLY A 32 0.742 -6.125 -4.486 1.00 0.00 C ATOM 428 O GLY A 32 -0.183 -6.935 -4.458 1.00 0.00 O ATOM 0 H GLY A 32 2.786 -4.182 -5.617 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.688 -5.906 -6.631 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.257 -6.366 -6.001 1.00 0.00 H new ATOM 432 N ASN A 33 1.253 -5.532 -3.418 1.00 0.00 N ATOM 433 CA ASN A 33 0.736 -5.809 -2.088 1.00 0.00 C ATOM 434 C ASN A 33 0.924 -4.574 -1.205 1.00 0.00 C ATOM 435 O ASN A 33 1.657 -3.655 -1.566 1.00 0.00 O ATOM 436 CB ASN A 33 1.484 -6.974 -1.438 1.00 0.00 C ATOM 437 CG ASN A 33 2.932 -7.038 -1.927 1.00 0.00 C ATOM 438 OD1 ASN A 33 3.472 -6.089 -2.471 1.00 0.00 O ATOM 439 ND2 ASN A 33 3.529 -8.205 -1.704 1.00 0.00 N ATOM 0 H ASN A 33 2.020 -4.860 -3.446 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.319 -6.066 -2.183 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.467 -6.862 -0.354 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.977 -7.911 -1.669 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.497 -8.346 -1.994 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.019 -8.959 -1.243 1.00 0.00 H new ATOM 445 N LYS A 34 0.249 -4.594 -0.064 1.00 0.00 N ATOM 446 CA LYS A 34 0.332 -3.487 0.873 1.00 0.00 C ATOM 447 C LYS A 34 1.753 -3.409 1.438 1.00 0.00 C ATOM 448 O LYS A 34 2.124 -2.415 2.059 1.00 0.00 O ATOM 449 CB LYS A 34 -0.750 -3.611 1.947 1.00 0.00 C ATOM 450 CG LYS A 34 -0.176 -3.339 3.338 1.00 0.00 C ATOM 451 CD LYS A 34 -1.217 -3.616 4.425 1.00 0.00 C ATOM 452 CE LYS A 34 -0.661 -4.569 5.485 1.00 0.00 C ATOM 453 NZ LYS A 34 -1.353 -5.876 5.421 1.00 0.00 N ATOM 0 H LYS A 34 -0.357 -5.359 0.232 1.00 0.00 H new ATOM 0 HA LYS A 34 0.137 -2.543 0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.556 -2.908 1.739 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.183 -4.611 1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.701 -3.965 3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.155 -2.303 3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.516 -2.679 4.894 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.111 -4.048 3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.409 -4.709 5.331 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.786 -4.133 6.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.964 -6.511 6.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.370 -5.739 5.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.212 -6.298 4.481 1.00 0.00 H new ATOM 463 N CYS A 35 2.508 -4.471 1.202 1.00 0.00 N ATOM 464 CA CYS A 35 3.879 -4.535 1.679 1.00 0.00 C ATOM 465 C CYS A 35 4.713 -3.528 0.884 1.00 0.00 C ATOM 466 O CYS A 35 5.413 -2.700 1.464 1.00 0.00 O ATOM 467 CB CYS A 35 4.447 -5.952 1.579 1.00 0.00 C ATOM 468 SG CYS A 35 5.157 -6.380 -0.054 1.00 0.00 S ATOM 0 H CYS A 35 2.197 -5.294 0.687 1.00 0.00 H new ATOM 0 HA CYS A 35 3.911 -4.275 2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.219 -6.073 2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.655 -6.663 1.813 1.00 0.00 H new ATOM 472 N ASN A 36 4.609 -3.632 -0.433 1.00 0.00 N ATOM 473 CA ASN A 36 5.344 -2.740 -1.314 1.00 0.00 C ATOM 474 C ASN A 36 4.817 -1.314 -1.144 1.00 0.00 C ATOM 475 O ASN A 36 5.597 -0.365 -1.083 1.00 0.00 O ATOM 476 CB ASN A 36 5.161 -3.141 -2.780 1.00 0.00 C ATOM 477 CG ASN A 36 6.448 -3.738 -3.350 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.220 -3.082 -4.029 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.636 -5.017 -3.037 1.00 0.00 N ATOM 0 H ASN A 36 4.027 -4.320 -0.911 1.00 0.00 H new ATOM 0 HA ASN A 36 6.400 -2.801 -1.052 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.351 -3.866 -2.864 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.870 -2.269 -3.366 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.466 -5.507 -3.370 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.950 -5.508 -2.464 1.00 0.00 H new ATOM 485 N PHE A 37 3.500 -1.208 -1.072 1.00 0.00 N ATOM 486 CA PHE A 37 2.860 0.086 -0.910 1.00 0.00 C ATOM 487 C PHE A 37 3.293 0.752 0.397 1.00 0.00 C ATOM 488 O PHE A 37 3.598 1.944 0.421 1.00 0.00 O ATOM 489 CB PHE A 37 1.350 -0.161 -0.866 1.00 0.00 C ATOM 490 CG PHE A 37 0.532 1.053 -0.427 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.843 2.290 -0.900 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.506 0.898 0.438 1.00 0.00 C ATOM 493 CE1 PHE A 37 0.083 3.418 -0.491 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.266 2.026 0.846 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.955 3.263 0.372 1.00 0.00 C ATOM 0 H PHE A 37 2.857 -1.998 -1.123 1.00 0.00 H new ATOM 0 HA PHE A 37 3.140 0.744 -1.733 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.015 -0.473 -1.855 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.148 -0.988 -0.185 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.668 2.414 -1.586 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.752 -0.084 0.815 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.330 4.400 -0.866 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -2.091 1.902 1.532 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.533 4.121 0.682 1.00 0.00 H new ATOM 504 N CYS A 38 3.307 -0.046 1.455 1.00 0.00 N ATOM 505 CA CYS A 38 3.698 0.451 2.763 1.00 0.00 C ATOM 506 C CYS A 38 5.102 1.045 2.650 1.00 0.00 C ATOM 507 O CYS A 38 5.343 2.168 3.093 1.00 0.00 O ATOM 508 CB CYS A 38 3.625 -0.644 3.829 1.00 0.00 C ATOM 509 SG CYS A 38 1.974 -0.872 4.586 1.00 0.00 S ATOM 0 H CYS A 38 3.054 -1.034 1.433 1.00 0.00 H new ATOM 0 HA CYS A 38 3.002 1.226 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.937 -1.588 3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.341 -0.412 4.617 1.00 0.00 H new ATOM 513 N ASN A 39 5.995 0.267 2.056 1.00 0.00 N ATOM 514 CA ASN A 39 7.369 0.702 1.881 1.00 0.00 C ATOM 515 C ASN A 39 7.387 2.022 1.106 1.00 0.00 C ATOM 516 O ASN A 39 8.259 2.861 1.323 1.00 0.00 O ATOM 517 CB ASN A 39 8.176 -0.325 1.082 1.00 0.00 C ATOM 518 CG ASN A 39 9.670 -0.211 1.392 1.00 0.00 C ATOM 519 OD1 ASN A 39 10.383 0.609 0.839 1.00 0.00 O ATOM 520 ND2 ASN A 39 10.100 -1.077 2.304 1.00 0.00 N ATOM 0 H ASN A 39 5.793 -0.663 1.690 1.00 0.00 H new ATOM 0 HA ASN A 39 7.813 0.820 2.870 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.828 -1.330 1.319 1.00 0.00 H new ATOM 0 HB3 ASN A 39 8.010 -0.173 0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 39 11.082 -1.081 2.580 1.00 0.00 H new ATOM 0 HD22 ASN A 39 9.448 -1.737 2.728 1.00 0.00 H new ATOM 526 N ALA A 40 6.413 2.163 0.219 1.00 0.00 N ATOM 527 CA ALA A 40 6.304 3.366 -0.588 1.00 0.00 C ATOM 528 C ALA A 40 5.786 4.514 0.280 1.00 0.00 C ATOM 529 O ALA A 40 6.181 5.664 0.096 1.00 0.00 O ATOM 530 CB ALA A 40 5.402 3.094 -1.793 1.00 0.00 C ATOM 0 H ALA A 40 5.692 1.464 0.042 1.00 0.00 H new ATOM 0 HA ALA A 40 7.281 3.659 -0.972 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.321 3.997 -2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.830 2.292 -2.394 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.411 2.799 -1.447 1.00 0.00 H new ATOM 536 N VAL A 41 4.910 4.161 1.210 1.00 0.00 N ATOM 537 CA VAL A 41 4.334 5.147 2.108 1.00 0.00 C ATOM 538 C VAL A 41 5.447 5.780 2.946 1.00 0.00 C ATOM 539 O VAL A 41 5.645 6.993 2.908 1.00 0.00 O ATOM 540 CB VAL A 41 3.237 4.503 2.959 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.864 5.399 4.141 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.008 4.173 2.111 1.00 0.00 C ATOM 0 H VAL A 41 4.585 3.206 1.361 1.00 0.00 H new ATOM 0 HA VAL A 41 3.859 5.948 1.541 1.00 0.00 H new ATOM 0 HB VAL A 41 3.628 3.567 3.359 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.083 4.918 4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.742 5.560 4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.501 6.358 3.771 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.244 3.716 2.740 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.615 5.088 1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.288 3.479 1.319 1.00 0.00 H new ATOM 552 N VAL A 42 6.145 4.929 3.685 1.00 0.00 N ATOM 553 CA VAL A 42 7.233 5.388 4.530 1.00 0.00 C ATOM 554 C VAL A 42 8.241 6.164 3.680 1.00 0.00 C ATOM 555 O VAL A 42 8.843 7.128 4.151 1.00 0.00 O ATOM 556 CB VAL A 42 7.859 4.203 5.269 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.305 4.088 6.690 1.00 0.00 C ATOM 558 CG2 VAL A 42 7.650 2.902 4.492 1.00 0.00 C ATOM 0 H VAL A 42 5.977 3.923 3.715 1.00 0.00 H new ATOM 0 HA VAL A 42 6.861 6.069 5.295 1.00 0.00 H new ATOM 0 HB VAL A 42 8.932 4.382 5.342 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.766 3.238 7.193 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.528 5.001 7.242 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.225 3.943 6.649 1.00 0.00 H new ATOM 0 HG21 VAL A 42 8.104 2.075 5.038 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.582 2.716 4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.114 2.986 3.510 1.00 0.00 H new ATOM 568 N GLU A 43 8.395 5.714 2.444 1.00 0.00 N ATOM 569 CA GLU A 43 9.319 6.353 1.524 1.00 0.00 C ATOM 570 C GLU A 43 8.822 7.753 1.158 1.00 0.00 C ATOM 571 O GLU A 43 9.620 8.646 0.880 1.00 0.00 O ATOM 572 CB GLU A 43 9.525 5.500 0.271 1.00 0.00 C ATOM 573 CG GLU A 43 10.951 4.948 0.211 1.00 0.00 C ATOM 574 CD GLU A 43 11.424 4.808 -1.237 1.00 0.00 C ATOM 575 OE1 GLU A 43 11.313 5.763 -2.021 1.00 0.00 O ATOM 576 OE2 GLU A 43 11.924 3.658 -1.539 1.00 0.00 O ATOM 0 H GLU A 43 7.895 4.913 2.058 1.00 0.00 H new ATOM 0 HA GLU A 43 10.285 6.450 2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.812 4.676 0.267 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.325 6.099 -0.618 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.624 5.610 0.755 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.990 3.977 0.706 1.00 0.00 H new ATOM 582 N SER A 44 7.505 7.901 1.170 1.00 0.00 N ATOM 583 CA SER A 44 6.892 9.176 0.844 1.00 0.00 C ATOM 584 C SER A 44 6.863 10.075 2.081 1.00 0.00 C ATOM 585 O SER A 44 6.262 11.148 2.059 1.00 0.00 O ATOM 586 CB SER A 44 5.477 8.983 0.294 1.00 0.00 C ATOM 587 OG SER A 44 5.330 9.532 -1.012 1.00 0.00 O ATOM 0 H SER A 44 6.846 7.158 1.401 1.00 0.00 H new ATOM 0 HA SER A 44 7.491 9.655 0.069 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.241 7.919 0.268 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.760 9.453 0.967 1.00 0.00 H new ATOM 0 HG SER A 44 4.414 9.386 -1.327 1.00 0.00 H new ATOM 592 N ASN A 45 7.519 9.605 3.131 1.00 0.00 N ATOM 593 CA ASN A 45 7.577 10.353 4.375 1.00 0.00 C ATOM 594 C ASN A 45 6.282 10.131 5.158 1.00 0.00 C ATOM 595 O ASN A 45 6.129 10.637 6.269 1.00 0.00 O ATOM 596 CB ASN A 45 7.719 11.853 4.110 1.00 0.00 C ATOM 597 CG ASN A 45 8.731 12.485 5.066 1.00 0.00 C ATOM 598 OD1 ASN A 45 8.430 12.814 6.202 1.00 0.00 O ATOM 599 ND2 ASN A 45 9.945 12.638 4.545 1.00 0.00 N ATOM 0 H ASN A 45 8.016 8.714 3.146 1.00 0.00 H new ATOM 0 HA ASN A 45 8.442 10.004 4.939 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.036 12.015 3.080 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.751 12.340 4.226 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.691 13.052 5.104 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.130 12.341 3.587 1.00 0.00 H new ATOM 605 N GLY A 46 5.381 9.374 4.548 1.00 0.00 N ATOM 606 CA GLY A 46 4.103 9.080 5.175 1.00 0.00 C ATOM 607 C GLY A 46 3.013 10.025 4.668 1.00 0.00 C ATOM 608 O GLY A 46 2.074 10.344 5.396 1.00 0.00 O ATOM 0 H GLY A 46 5.511 8.956 3.627 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.820 8.048 4.966 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.195 9.173 6.257 1.00 0.00 H new ATOM 612 N THR A 47 3.173 10.447 3.422 1.00 0.00 N ATOM 613 CA THR A 47 2.214 11.350 2.809 1.00 0.00 C ATOM 614 C THR A 47 1.337 10.596 1.808 1.00 0.00 C ATOM 615 O THR A 47 0.178 10.952 1.601 1.00 0.00 O ATOM 616 CB THR A 47 2.990 12.510 2.183 1.00 0.00 C ATOM 617 OG1 THR A 47 3.737 11.903 1.133 1.00 0.00 O ATOM 618 CG2 THR A 47 4.058 13.075 3.122 1.00 0.00 C ATOM 0 H THR A 47 3.952 10.180 2.821 1.00 0.00 H new ATOM 0 HA THR A 47 1.528 11.761 3.550 1.00 0.00 H new ATOM 0 HB THR A 47 2.295 13.302 1.905 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.609 11.615 1.476 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.579 13.896 2.629 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.585 13.441 4.033 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.772 12.291 3.374 1.00 0.00 H new ATOM 626 N LEU A 48 1.922 9.568 1.213 1.00 0.00 N ATOM 627 CA LEU A 48 1.209 8.761 0.238 1.00 0.00 C ATOM 628 C LEU A 48 0.024 8.075 0.920 1.00 0.00 C ATOM 629 O LEU A 48 0.171 7.498 1.997 1.00 0.00 O ATOM 630 CB LEU A 48 2.165 7.789 -0.457 1.00 0.00 C ATOM 631 CG LEU A 48 1.581 6.426 -0.830 1.00 0.00 C ATOM 632 CD1 LEU A 48 0.676 6.535 -2.060 1.00 0.00 C ATOM 633 CD2 LEU A 48 2.689 5.389 -1.025 1.00 0.00 C ATOM 0 H LEU A 48 2.883 9.275 1.387 1.00 0.00 H new ATOM 0 HA LEU A 48 0.802 9.391 -0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.537 8.263 -1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.024 7.628 0.194 1.00 0.00 H new ATOM 0 HG LEU A 48 0.960 6.083 -0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.274 5.552 -2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.145 7.221 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.254 6.910 -2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.246 4.429 -1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.355 5.714 -1.824 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.256 5.284 -0.100 1.00 0.00 H new ATOM 644 N THR A 49 -1.126 8.160 0.267 1.00 0.00 N ATOM 645 CA THR A 49 -2.335 7.555 0.797 1.00 0.00 C ATOM 646 C THR A 49 -2.898 6.533 -0.193 1.00 0.00 C ATOM 647 O THR A 49 -2.637 6.615 -1.393 1.00 0.00 O ATOM 648 CB THR A 49 -3.318 8.678 1.133 1.00 0.00 C ATOM 649 OG1 THR A 49 -3.419 9.425 -0.076 1.00 0.00 O ATOM 650 CG2 THR A 49 -2.743 9.677 2.139 1.00 0.00 C ATOM 0 H THR A 49 -1.245 8.639 -0.625 1.00 0.00 H new ATOM 0 HA THR A 49 -2.130 6.998 1.711 1.00 0.00 H new ATOM 0 HB THR A 49 -4.237 8.248 1.531 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.039 10.173 0.052 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.480 10.453 2.343 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.496 9.159 3.066 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.842 10.132 1.726 1.00 0.00 H new ATOM 658 N LEU A 50 -3.658 5.591 0.347 1.00 0.00 N ATOM 659 CA LEU A 50 -4.259 4.553 -0.473 1.00 0.00 C ATOM 660 C LEU A 50 -5.486 5.121 -1.189 1.00 0.00 C ATOM 661 O LEU A 50 -6.399 5.638 -0.547 1.00 0.00 O ATOM 662 CB LEU A 50 -4.558 3.311 0.368 1.00 0.00 C ATOM 663 CG LEU A 50 -5.422 2.240 -0.300 1.00 0.00 C ATOM 664 CD1 LEU A 50 -4.553 1.194 -1.002 1.00 0.00 C ATOM 665 CD2 LEU A 50 -6.383 1.604 0.705 1.00 0.00 C ATOM 0 H LEU A 50 -3.871 5.525 1.342 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.562 4.226 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.611 2.856 0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.053 3.629 1.286 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.030 2.721 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -5.192 0.444 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.945 1.679 -1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.902 0.713 -0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.985 0.846 0.203 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.813 1.140 1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.037 2.372 1.119 1.00 0.00 H new ATOM 676 N SER A 51 -5.469 5.006 -2.509 1.00 0.00 N ATOM 677 CA SER A 51 -6.569 5.502 -3.318 1.00 0.00 C ATOM 678 C SER A 51 -7.726 4.502 -3.297 1.00 0.00 C ATOM 679 O SER A 51 -8.865 4.870 -3.013 1.00 0.00 O ATOM 680 CB SER A 51 -6.120 5.765 -4.757 1.00 0.00 C ATOM 681 OG SER A 51 -6.639 6.991 -5.262 1.00 0.00 O ATOM 0 H SER A 51 -4.710 4.576 -3.038 1.00 0.00 H new ATOM 0 HA SER A 51 -6.907 6.447 -2.893 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.031 5.788 -4.799 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.446 4.943 -5.395 1.00 0.00 H new ATOM 0 HG SER A 51 -6.328 7.123 -6.182 1.00 0.00 H new ATOM 686 N HIS A 52 -7.395 3.256 -3.602 1.00 0.00 N ATOM 687 CA HIS A 52 -8.392 2.199 -3.621 1.00 0.00 C ATOM 688 C HIS A 52 -7.700 0.843 -3.771 1.00 0.00 C ATOM 689 O HIS A 52 -6.481 0.777 -3.917 1.00 0.00 O ATOM 690 CB HIS A 52 -9.434 2.457 -4.713 1.00 0.00 C ATOM 691 CG HIS A 52 -8.863 2.492 -6.111 1.00 0.00 C ATOM 692 ND1 HIS A 52 -8.820 1.379 -6.931 1.00 0.00 N ATOM 693 CD2 HIS A 52 -8.315 3.518 -6.823 1.00 0.00 C ATOM 694 CE1 HIS A 52 -8.268 1.730 -8.083 1.00 0.00 C ATOM 695 NE2 HIS A 52 -7.954 3.055 -8.014 1.00 0.00 N ATOM 0 H HIS A 52 -6.450 2.954 -3.838 1.00 0.00 H new ATOM 0 HA HIS A 52 -8.934 2.188 -2.676 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.198 1.681 -4.663 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.930 3.406 -4.510 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.156 0.447 -6.690 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.195 4.534 -6.477 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.097 1.080 -8.929 1.00 0.00 H new ATOM 703 N PHE A 53 -8.509 -0.205 -3.729 1.00 0.00 N ATOM 704 CA PHE A 53 -7.990 -1.557 -3.857 1.00 0.00 C ATOM 705 C PHE A 53 -8.011 -2.016 -5.316 1.00 0.00 C ATOM 706 O PHE A 53 -8.657 -1.392 -6.158 1.00 0.00 O ATOM 707 CB PHE A 53 -8.904 -2.467 -3.035 1.00 0.00 C ATOM 708 CG PHE A 53 -8.392 -2.752 -1.621 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.098 -3.125 -1.430 1.00 0.00 C ATOM 710 CD2 PHE A 53 -9.229 -2.631 -0.557 1.00 0.00 C ATOM 711 CE1 PHE A 53 -6.622 -3.389 -0.119 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.754 -2.894 0.754 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.460 -3.269 0.945 1.00 0.00 C ATOM 0 H PHE A 53 -9.520 -0.146 -3.608 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.958 -1.594 -3.507 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.890 -2.008 -2.967 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.028 -3.413 -3.563 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.433 -3.220 -2.276 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.256 -2.334 -0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.595 -3.685 0.033 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.419 -2.797 1.599 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.098 -3.471 1.942 1.00 0.00 H new ATOM 722 N GLY A 54 -7.297 -3.103 -5.572 1.00 0.00 N ATOM 723 CA GLY A 54 -7.226 -3.653 -6.915 1.00 0.00 C ATOM 724 C GLY A 54 -6.391 -2.756 -7.831 1.00 0.00 C ATOM 725 O GLY A 54 -6.373 -1.537 -7.664 1.00 0.00 O ATOM 0 H GLY A 54 -6.763 -3.617 -4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.789 -4.651 -6.881 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.232 -3.759 -7.322 1.00 0.00 H new ATOM 729 N LYS A 55 -5.722 -3.393 -8.780 1.00 0.00 N ATOM 730 CA LYS A 55 -4.887 -2.669 -9.723 1.00 0.00 C ATOM 731 C LYS A 55 -5.649 -1.446 -10.237 1.00 0.00 C ATOM 732 O LYS A 55 -6.849 -1.522 -10.496 1.00 0.00 O ATOM 733 CB LYS A 55 -4.399 -3.602 -10.834 1.00 0.00 C ATOM 734 CG LYS A 55 -3.724 -2.811 -11.956 1.00 0.00 C ATOM 735 CD LYS A 55 -4.610 -2.762 -13.202 1.00 0.00 C ATOM 736 CE LYS A 55 -4.034 -1.806 -14.247 1.00 0.00 C ATOM 737 NZ LYS A 55 -2.812 -2.379 -14.856 1.00 0.00 N ATOM 0 H LYS A 55 -5.741 -4.404 -8.916 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.987 -2.301 -9.230 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.697 -4.328 -10.423 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.241 -4.165 -11.237 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.513 -1.797 -11.615 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.767 -3.269 -12.204 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.700 -3.761 -13.628 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.615 -2.442 -12.926 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.777 -1.613 -15.021 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.801 -0.848 -13.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.443 -1.725 -15.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.093 -2.525 -14.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.041 -3.290 -15.302 1.00 0.00 H new ATOM 747 N CYS A 56 -4.921 -0.347 -10.370 1.00 0.00 N ATOM 748 CA CYS A 56 -5.513 0.891 -10.848 1.00 0.00 C ATOM 749 C CYS A 56 -6.461 0.554 -12.001 1.00 0.00 C ATOM 750 O CYS A 56 -7.634 0.922 -11.971 1.00 0.00 O ATOM 751 CB CYS A 56 -4.446 1.905 -11.264 1.00 0.00 C ATOM 752 SG CYS A 56 -4.212 3.295 -10.097 1.00 0.00 S ATOM 0 H CYS A 56 -3.926 -0.288 -10.155 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.074 1.364 -10.042 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.496 1.384 -11.382 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -4.711 2.310 -12.241 1.00 0.00 H new