USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 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 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= -2.32! C(o=-2.3!,f=-1.9!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.09 USER MOD Single : A 31 TYR OH : rot 0:sc= -0.89 USER MOD Single : A 33 ASN : amide:sc= -1.1 X(o=-1.1,f=-0.86!) USER MOD Single : A 34 LYS NZ :NH3+ -116:sc= -4.98! (180deg=-7.7!) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.0153 K(o=-0.015,f=-0.7) USER MOD Single : A 44 SER OG : rot -130:sc= -0.194 USER MOD Single : A 45 ASN : amide:sc=-0.00308 X(o=-0.0031,f=-0.074) USER MOD Single : A 47 THR OG1 : rot -105:sc= -0.0601 USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.36 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -5.29 X(o=-5.3,f=-5.5!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.895 3.966 -1.093 1.00 0.00 N ATOM 66 CA VAL A 6 -5.063 3.957 0.350 1.00 0.00 C ATOM 67 C VAL A 6 -4.668 5.324 0.913 1.00 0.00 C ATOM 68 O VAL A 6 -3.729 5.952 0.427 1.00 0.00 O ATOM 69 CB VAL A 6 -4.265 2.804 0.963 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.637 1.472 0.310 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.761 3.064 0.860 1.00 0.00 C ATOM 0 HA VAL A 6 -6.107 3.787 0.612 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.523 2.742 2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.056 0.669 0.764 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.700 1.279 0.458 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.421 1.517 -0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.216 2.230 1.303 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.480 3.165 -0.188 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.513 3.982 1.392 1.00 0.00 H new ATOM 81 N ASP A 7 -5.404 5.744 1.932 1.00 0.00 N ATOM 82 CA ASP A 7 -5.142 7.025 2.566 1.00 0.00 C ATOM 83 C ASP A 7 -3.916 6.899 3.471 1.00 0.00 C ATOM 84 O ASP A 7 -3.880 6.049 4.360 1.00 0.00 O ATOM 85 CB ASP A 7 -6.326 7.462 3.432 1.00 0.00 C ATOM 86 CG ASP A 7 -6.070 8.696 4.300 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.103 9.441 4.083 1.00 0.00 O ATOM 88 OD2 ASP A 7 -6.926 8.882 5.247 1.00 0.00 O ATOM 0 H ASP A 7 -6.181 5.220 2.334 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.977 7.763 1.781 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.178 7.663 2.782 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.609 6.632 4.080 1.00 0.00 H new ATOM 93 N CYS A 8 -2.940 7.757 3.215 1.00 0.00 N ATOM 94 CA CYS A 8 -1.714 7.754 3.995 1.00 0.00 C ATOM 95 C CYS A 8 -1.644 9.060 4.787 1.00 0.00 C ATOM 96 O CYS A 8 -0.607 9.722 4.810 1.00 0.00 O ATOM 97 CB CYS A 8 -0.481 7.555 3.111 1.00 0.00 C ATOM 98 SG CYS A 8 0.476 6.034 3.460 1.00 0.00 S ATOM 0 H CYS A 8 -2.973 8.460 2.477 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.723 6.912 4.687 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.798 7.537 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.176 8.416 3.229 1.00 0.00 H new ATOM 102 N SER A 9 -2.761 9.394 5.417 1.00 0.00 N ATOM 103 CA SER A 9 -2.840 10.611 6.207 1.00 0.00 C ATOM 104 C SER A 9 -2.585 10.294 7.683 1.00 0.00 C ATOM 105 O SER A 9 -2.096 11.140 8.428 1.00 0.00 O ATOM 106 CB SER A 9 -4.199 11.291 6.038 1.00 0.00 C ATOM 107 OG SER A 9 -4.260 12.542 6.719 1.00 0.00 O ATOM 0 H SER A 9 -3.619 8.843 5.396 1.00 0.00 H new ATOM 0 HA SER A 9 -2.073 11.299 5.851 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.397 11.446 4.977 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.982 10.634 6.416 1.00 0.00 H new ATOM 0 HG SER A 9 -5.143 12.945 6.585 1.00 0.00 H new ATOM 112 N GLU A 10 -2.931 9.071 8.060 1.00 0.00 N ATOM 113 CA GLU A 10 -2.747 8.631 9.433 1.00 0.00 C ATOM 114 C GLU A 10 -2.021 7.285 9.465 1.00 0.00 C ATOM 115 O GLU A 10 -2.604 6.270 9.844 1.00 0.00 O ATOM 116 CB GLU A 10 -4.087 8.550 10.167 1.00 0.00 C ATOM 117 CG GLU A 10 -5.033 7.569 9.473 1.00 0.00 C ATOM 118 CD GLU A 10 -5.561 6.525 10.459 1.00 0.00 C ATOM 119 OE1 GLU A 10 -4.947 6.305 11.515 1.00 0.00 O ATOM 120 OE2 GLU A 10 -6.648 5.932 10.097 1.00 0.00 O ATOM 0 H GLU A 10 -3.338 8.372 7.439 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.131 9.366 9.951 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.923 8.235 11.198 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.546 9.538 10.205 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.868 8.114 9.033 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.511 7.071 8.656 1.00 0.00 H new ATOM 126 N TYR A 11 -0.759 7.320 9.064 1.00 0.00 N ATOM 127 CA TYR A 11 0.053 6.115 9.042 1.00 0.00 C ATOM 128 C TYR A 11 1.467 6.414 8.538 1.00 0.00 C ATOM 129 O TYR A 11 1.734 6.324 7.341 1.00 0.00 O ATOM 130 CB TYR A 11 -0.634 5.160 8.063 1.00 0.00 C ATOM 131 CG TYR A 11 -1.585 4.164 8.729 1.00 0.00 C ATOM 132 CD1 TYR A 11 -1.166 3.435 9.823 1.00 0.00 C ATOM 133 CD2 TYR A 11 -2.863 3.996 8.236 1.00 0.00 C ATOM 134 CE1 TYR A 11 -2.061 2.498 10.449 1.00 0.00 C ATOM 135 CE2 TYR A 11 -3.758 3.058 8.862 1.00 0.00 C ATOM 136 CZ TYR A 11 -3.313 2.355 9.937 1.00 0.00 C ATOM 137 OH TYR A 11 -4.160 1.469 10.529 1.00 0.00 O ATOM 0 H TYR A 11 -0.279 8.164 8.752 1.00 0.00 H new ATOM 0 HA TYR A 11 0.141 5.694 10.044 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.191 5.745 7.331 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.129 4.607 7.515 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.166 3.568 10.210 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.192 4.568 7.381 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.746 1.921 11.306 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.760 2.916 8.486 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.019 1.473 10.058 1.00 0.00 H new ATOM 146 N PRO A 12 2.356 6.775 9.502 1.00 0.00 N ATOM 147 CA PRO A 12 3.735 7.088 9.167 1.00 0.00 C ATOM 148 C PRO A 12 4.528 5.816 8.861 1.00 0.00 C ATOM 149 O PRO A 12 4.318 4.782 9.495 1.00 0.00 O ATOM 150 CB PRO A 12 4.269 7.847 10.371 1.00 0.00 C ATOM 151 CG PRO A 12 3.323 7.526 11.518 1.00 0.00 C ATOM 152 CD PRO A 12 2.074 6.892 10.929 1.00 0.00 C ATOM 0 HA PRO A 12 3.822 7.690 8.263 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.288 7.539 10.607 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.297 8.919 10.176 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.798 6.847 12.226 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.068 8.432 12.068 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.877 5.917 11.375 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.194 7.509 11.109 1.00 0.00 H new ATOM 157 N LYS A 13 5.422 5.933 7.891 1.00 0.00 N ATOM 158 CA LYS A 13 6.248 4.806 7.493 1.00 0.00 C ATOM 159 C LYS A 13 7.126 4.382 8.673 1.00 0.00 C ATOM 160 O LYS A 13 7.671 3.279 8.681 1.00 0.00 O ATOM 161 CB LYS A 13 7.039 5.140 6.227 1.00 0.00 C ATOM 162 CG LYS A 13 8.344 5.860 6.570 1.00 0.00 C ATOM 163 CD LYS A 13 8.542 7.089 5.681 1.00 0.00 C ATOM 164 CE LYS A 13 8.327 8.380 6.474 1.00 0.00 C ATOM 165 NZ LYS A 13 9.597 9.130 6.596 1.00 0.00 N ATOM 0 H LYS A 13 5.593 6.792 7.368 1.00 0.00 H new ATOM 0 HA LYS A 13 5.625 3.950 7.234 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.258 4.224 5.679 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.435 5.767 5.571 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.332 6.162 7.617 1.00 0.00 H new ATOM 0 HG3 LYS A 13 9.184 5.177 6.445 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.547 7.080 5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.846 7.052 4.843 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.579 8.998 5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.940 8.145 7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.434 10.003 7.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.300 8.544 7.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.950 9.371 5.648 1.00 0.00 H new ATOM 175 N ASP A 14 7.235 5.279 9.641 1.00 0.00 N ATOM 176 CA ASP A 14 8.038 5.012 10.823 1.00 0.00 C ATOM 177 C ASP A 14 7.255 4.101 11.770 1.00 0.00 C ATOM 178 O ASP A 14 7.803 3.137 12.304 1.00 0.00 O ATOM 179 CB ASP A 14 8.363 6.306 11.572 1.00 0.00 C ATOM 180 CG ASP A 14 9.812 6.431 12.045 1.00 0.00 C ATOM 181 OD1 ASP A 14 10.746 6.498 11.233 1.00 0.00 O ATOM 182 OD2 ASP A 14 9.967 6.462 13.326 1.00 0.00 O ATOM 0 H ASP A 14 6.781 6.192 9.632 1.00 0.00 H new ATOM 0 HA ASP A 14 8.966 4.539 10.501 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.134 7.151 10.923 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.706 6.382 12.438 1.00 0.00 H new ATOM 187 N ALA A 15 5.986 4.438 11.950 1.00 0.00 N ATOM 188 CA ALA A 15 5.123 3.661 12.823 1.00 0.00 C ATOM 189 C ALA A 15 4.467 2.538 12.019 1.00 0.00 C ATOM 190 O ALA A 15 5.157 1.719 11.413 1.00 0.00 O ATOM 191 CB ALA A 15 4.094 4.587 13.478 1.00 0.00 C ATOM 0 H ALA A 15 5.535 5.238 11.506 1.00 0.00 H new ATOM 0 HA ALA A 15 5.702 3.198 13.622 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.446 4.005 14.133 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.610 5.349 14.062 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.493 5.067 12.706 1.00 0.00 H new ATOM 197 N CYS A 16 3.142 2.534 12.037 1.00 0.00 N ATOM 198 CA CYS A 16 2.386 1.524 11.318 1.00 0.00 C ATOM 199 C CYS A 16 3.076 0.174 11.515 1.00 0.00 C ATOM 200 O CYS A 16 3.731 -0.333 10.606 1.00 0.00 O ATOM 201 CB CYS A 16 2.238 1.878 9.835 1.00 0.00 C ATOM 202 SG CYS A 16 3.819 2.095 8.938 1.00 0.00 S ATOM 0 H CYS A 16 2.573 3.215 12.539 1.00 0.00 H new ATOM 0 HA CYS A 16 1.373 1.473 11.716 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.662 1.093 9.344 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.659 2.798 9.751 1.00 0.00 H new ATOM 206 N THR A 17 2.907 -0.372 12.712 1.00 0.00 N ATOM 207 CA THR A 17 3.506 -1.653 13.041 1.00 0.00 C ATOM 208 C THR A 17 2.485 -2.556 13.738 1.00 0.00 C ATOM 209 O THR A 17 1.385 -2.116 14.066 1.00 0.00 O ATOM 210 CB THR A 17 4.757 -1.389 13.882 1.00 0.00 C ATOM 211 OG1 THR A 17 4.286 -0.588 14.962 1.00 0.00 O ATOM 212 CG2 THR A 17 5.765 -0.489 13.164 1.00 0.00 C ATOM 0 H THR A 17 2.364 0.051 13.465 1.00 0.00 H new ATOM 0 HA THR A 17 3.809 -2.190 12.142 1.00 0.00 H new ATOM 0 HB THR A 17 5.231 -2.337 14.135 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.033 -0.372 15.559 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.634 -0.333 13.804 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.079 -0.964 12.235 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.301 0.472 12.942 1.00 0.00 H new ATOM 220 N LEU A 18 2.887 -3.801 13.942 1.00 0.00 N ATOM 221 CA LEU A 18 2.021 -4.770 14.593 1.00 0.00 C ATOM 222 C LEU A 18 0.971 -5.262 13.595 1.00 0.00 C ATOM 223 O LEU A 18 0.896 -6.455 13.304 1.00 0.00 O ATOM 224 CB LEU A 18 1.424 -4.180 15.872 1.00 0.00 C ATOM 225 CG LEU A 18 1.082 -5.182 16.977 1.00 0.00 C ATOM 226 CD1 LEU A 18 2.151 -5.177 18.072 1.00 0.00 C ATOM 227 CD2 LEU A 18 -0.316 -4.920 17.540 1.00 0.00 C ATOM 0 H LEU A 18 3.801 -4.162 13.668 1.00 0.00 H new ATOM 0 HA LEU A 18 2.595 -5.642 14.908 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.127 -3.451 16.275 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.517 -3.636 15.609 1.00 0.00 H new ATOM 0 HG LEU A 18 1.072 -6.181 16.541 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.884 -5.898 18.845 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.115 -5.448 17.641 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.217 -4.182 18.511 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.535 -5.646 18.323 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.358 -3.913 17.956 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.053 -5.014 16.742 1.00 0.00 H new ATOM 238 N GLU A 19 0.188 -4.317 13.096 1.00 0.00 N ATOM 239 CA GLU A 19 -0.855 -4.639 12.136 1.00 0.00 C ATOM 240 C GLU A 19 -0.236 -5.078 10.808 1.00 0.00 C ATOM 241 O GLU A 19 0.604 -4.375 10.248 1.00 0.00 O ATOM 242 CB GLU A 19 -1.801 -3.453 11.935 1.00 0.00 C ATOM 243 CG GLU A 19 -3.102 -3.652 12.713 1.00 0.00 C ATOM 244 CD GLU A 19 -2.837 -3.721 14.218 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.770 -3.288 14.680 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.787 -4.246 14.916 1.00 0.00 O ATOM 0 H GLU A 19 0.255 -3.328 13.338 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.443 -5.467 12.532 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.314 -2.535 12.263 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.022 -3.335 10.874 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.787 -2.832 12.498 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.590 -4.569 12.384 1.00 0.00 H new ATOM 252 N TYR A 20 -0.674 -6.238 10.342 1.00 0.00 N ATOM 253 CA TYR A 20 -0.174 -6.779 9.090 1.00 0.00 C ATOM 254 C TYR A 20 -1.313 -7.002 8.094 1.00 0.00 C ATOM 255 O TYR A 20 -2.246 -7.756 8.371 1.00 0.00 O ATOM 256 CB TYR A 20 0.457 -8.129 9.436 1.00 0.00 C ATOM 257 CG TYR A 20 1.511 -8.601 8.432 1.00 0.00 C ATOM 258 CD1 TYR A 20 1.140 -8.918 7.141 1.00 0.00 C ATOM 259 CD2 TYR A 20 2.832 -8.707 8.816 1.00 0.00 C ATOM 260 CE1 TYR A 20 2.132 -9.362 6.195 1.00 0.00 C ATOM 261 CE2 TYR A 20 3.824 -9.151 7.871 1.00 0.00 C ATOM 262 CZ TYR A 20 3.424 -9.456 6.607 1.00 0.00 C ATOM 263 OH TYR A 20 4.361 -9.874 5.714 1.00 0.00 O ATOM 0 H TYR A 20 -1.370 -6.819 10.809 1.00 0.00 H new ATOM 0 HA TYR A 20 0.536 -6.091 8.632 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.915 -8.062 10.423 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.330 -8.880 9.500 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.106 -8.833 6.840 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.122 -8.457 9.826 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.855 -9.614 5.182 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.861 -9.240 8.159 1.00 0.00 H new ATOM 0 HH TYR A 20 5.240 -9.892 6.147 1.00 0.00 H new ATOM 272 N ARG A 21 -1.201 -6.333 6.955 1.00 0.00 N ATOM 273 CA ARG A 21 -2.212 -6.449 5.917 1.00 0.00 C ATOM 274 C ARG A 21 -1.553 -6.456 4.536 1.00 0.00 C ATOM 275 O ARG A 21 -0.941 -5.469 4.130 1.00 0.00 O ATOM 276 CB ARG A 21 -3.213 -5.295 5.993 1.00 0.00 C ATOM 277 CG ARG A 21 -4.073 -5.397 7.253 1.00 0.00 C ATOM 278 CD ARG A 21 -4.687 -4.042 7.610 1.00 0.00 C ATOM 279 NE ARG A 21 -6.125 -4.030 7.263 1.00 0.00 N ATOM 280 CZ ARG A 21 -7.021 -3.193 7.803 1.00 0.00 C ATOM 281 NH1 ARG A 21 -6.632 -2.293 8.717 1.00 0.00 N ATOM 282 NH2 ARG A 21 -8.307 -3.254 7.429 1.00 0.00 N ATOM 0 H ARG A 21 -0.426 -5.709 6.728 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.745 -7.387 6.074 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.679 -4.345 5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.852 -5.305 5.110 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.865 -6.130 7.098 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.465 -5.755 8.084 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.560 -3.845 8.675 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.169 -3.246 7.075 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.455 -4.701 6.569 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.654 -2.245 9.002 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.314 -1.656 9.128 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.604 -3.938 6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.989 -2.616 7.841 1.00 0.00 H new ATOM 293 N PRO A 22 -1.707 -7.609 3.832 1.00 0.00 N ATOM 294 CA PRO A 22 -1.136 -7.757 2.504 1.00 0.00 C ATOM 295 C PRO A 22 -1.947 -6.976 1.467 1.00 0.00 C ATOM 296 O PRO A 22 -3.173 -6.931 1.540 1.00 0.00 O ATOM 297 CB PRO A 22 -1.126 -9.255 2.245 1.00 0.00 C ATOM 298 CG PRO A 22 -2.113 -9.855 3.232 1.00 0.00 C ATOM 299 CD PRO A 22 -2.426 -8.799 4.279 1.00 0.00 C ATOM 0 HA PRO A 22 -0.129 -7.347 2.431 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.417 -9.476 1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.128 -9.670 2.389 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.023 -10.166 2.720 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.691 -10.744 3.701 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.498 -8.612 4.345 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.095 -9.113 5.269 1.00 0.00 H new ATOM 304 N LEU A 23 -1.227 -6.380 0.527 1.00 0.00 N ATOM 305 CA LEU A 23 -1.864 -5.603 -0.522 1.00 0.00 C ATOM 306 C LEU A 23 -1.154 -5.870 -1.850 1.00 0.00 C ATOM 307 O LEU A 23 -0.045 -6.403 -1.869 1.00 0.00 O ATOM 308 CB LEU A 23 -1.915 -4.123 -0.137 1.00 0.00 C ATOM 309 CG LEU A 23 -2.438 -3.812 1.267 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.328 -3.242 2.152 1.00 0.00 C ATOM 311 CD2 LEU A 23 -3.655 -2.887 1.206 1.00 0.00 C ATOM 0 H LEU A 23 -0.209 -6.420 0.471 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.902 -5.911 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.911 -3.709 -0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.542 -3.601 -0.860 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.766 -4.746 1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.727 -3.030 3.144 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.519 -3.968 2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.947 -2.322 1.710 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.007 -2.682 2.217 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.377 -1.951 0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.450 -3.368 0.636 1.00 0.00 H new ATOM 322 N CYS A 24 -1.821 -5.485 -2.929 1.00 0.00 N ATOM 323 CA CYS A 24 -1.267 -5.676 -4.258 1.00 0.00 C ATOM 324 C CYS A 24 -1.396 -4.359 -5.027 1.00 0.00 C ATOM 325 O CYS A 24 -2.472 -3.765 -5.069 1.00 0.00 O ATOM 326 CB CYS A 24 -1.945 -6.835 -4.993 1.00 0.00 C ATOM 327 SG CYS A 24 -1.132 -7.333 -6.555 1.00 0.00 S ATOM 0 H CYS A 24 -2.740 -5.042 -2.909 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.214 -5.948 -4.180 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.981 -7.697 -4.327 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.976 -6.556 -5.209 1.00 0.00 H new ATOM 331 N GLY A 25 -0.285 -3.942 -5.615 1.00 0.00 N ATOM 332 CA GLY A 25 -0.261 -2.707 -6.378 1.00 0.00 C ATOM 333 C GLY A 25 -0.426 -2.983 -7.875 1.00 0.00 C ATOM 334 O GLY A 25 -0.242 -4.114 -8.324 1.00 0.00 O ATOM 0 H GLY A 25 0.606 -4.438 -5.578 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.059 -2.049 -6.036 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.680 -2.185 -6.202 1.00 0.00 H new ATOM 338 N SER A 26 -0.771 -1.932 -8.604 1.00 0.00 N ATOM 339 CA SER A 26 -0.964 -2.048 -10.039 1.00 0.00 C ATOM 340 C SER A 26 0.313 -2.576 -10.697 1.00 0.00 C ATOM 341 O SER A 26 0.262 -3.168 -11.774 1.00 0.00 O ATOM 342 CB SER A 26 -1.359 -0.704 -10.652 1.00 0.00 C ATOM 343 OG SER A 26 -1.053 -0.640 -12.042 1.00 0.00 O ATOM 0 H SER A 26 -0.922 -0.996 -8.228 1.00 0.00 H new ATOM 0 HA SER A 26 -1.777 -2.752 -10.219 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.427 -0.540 -10.508 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.840 0.099 -10.129 1.00 0.00 H new ATOM 0 HG SER A 26 -1.322 0.233 -12.396 1.00 0.00 H new ATOM 348 N ASP A 27 1.429 -2.343 -10.021 1.00 0.00 N ATOM 349 CA ASP A 27 2.717 -2.787 -10.527 1.00 0.00 C ATOM 350 C ASP A 27 2.955 -4.237 -10.099 1.00 0.00 C ATOM 351 O ASP A 27 4.049 -4.769 -10.279 1.00 0.00 O ATOM 352 CB ASP A 27 3.854 -1.935 -9.961 1.00 0.00 C ATOM 353 CG ASP A 27 3.894 -1.839 -8.435 1.00 0.00 C ATOM 354 OD1 ASP A 27 2.860 -1.630 -7.781 1.00 0.00 O ATOM 355 OD2 ASP A 27 5.062 -1.990 -7.909 1.00 0.00 O ATOM 0 H ASP A 27 1.468 -1.853 -9.127 1.00 0.00 H new ATOM 0 HA ASP A 27 2.703 -2.695 -11.613 1.00 0.00 H new ATOM 0 HB2 ASP A 27 4.802 -2.345 -10.309 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.772 -0.928 -10.371 1.00 0.00 H new ATOM 360 N ASN A 28 1.912 -4.835 -9.541 1.00 0.00 N ATOM 361 CA ASN A 28 1.994 -6.213 -9.086 1.00 0.00 C ATOM 362 C ASN A 28 2.944 -6.294 -7.890 1.00 0.00 C ATOM 363 O ASN A 28 3.699 -7.256 -7.756 1.00 0.00 O ATOM 364 CB ASN A 28 2.540 -7.124 -10.187 1.00 0.00 C ATOM 365 CG ASN A 28 2.225 -6.559 -11.573 1.00 0.00 C ATOM 366 OD1 ASN A 28 1.081 -6.333 -11.935 1.00 0.00 O ATOM 367 ND2 ASN A 28 3.299 -6.345 -12.328 1.00 0.00 N ATOM 0 H ASN A 28 1.006 -4.390 -9.394 1.00 0.00 H new ATOM 0 HA ASN A 28 0.990 -6.539 -8.813 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.618 -7.234 -10.072 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.106 -8.119 -10.089 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.193 -5.970 -13.271 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.228 -6.556 -11.964 1.00 0.00 H new ATOM 373 N LYS A 29 2.876 -5.272 -7.049 1.00 0.00 N ATOM 374 CA LYS A 29 3.721 -5.217 -5.868 1.00 0.00 C ATOM 375 C LYS A 29 2.941 -5.746 -4.664 1.00 0.00 C ATOM 376 O LYS A 29 1.824 -5.303 -4.399 1.00 0.00 O ATOM 377 CB LYS A 29 4.273 -3.804 -5.671 1.00 0.00 C ATOM 378 CG LYS A 29 5.802 -3.802 -5.715 1.00 0.00 C ATOM 379 CD LYS A 29 6.351 -2.375 -5.649 1.00 0.00 C ATOM 380 CE LYS A 29 7.183 -2.164 -4.382 1.00 0.00 C ATOM 381 NZ LYS A 29 8.613 -1.991 -4.723 1.00 0.00 N ATOM 0 H LYS A 29 2.249 -4.476 -7.162 1.00 0.00 H new ATOM 0 HA LYS A 29 4.592 -5.861 -5.991 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.882 -3.146 -6.447 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.933 -3.407 -4.715 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.194 -4.385 -4.882 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.144 -4.285 -6.631 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.964 -2.177 -6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.526 -1.663 -5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.822 -1.287 -3.845 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.063 -3.018 -3.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.163 -1.849 -3.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.958 -2.840 -5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.725 -1.163 -5.342 1.00 0.00 H new ATOM 391 N THR A 30 3.560 -6.686 -3.965 1.00 0.00 N ATOM 392 CA THR A 30 2.938 -7.280 -2.794 1.00 0.00 C ATOM 393 C THR A 30 3.414 -6.577 -1.522 1.00 0.00 C ATOM 394 O THR A 30 4.567 -6.726 -1.121 1.00 0.00 O ATOM 395 CB THR A 30 3.239 -8.781 -2.808 1.00 0.00 C ATOM 396 OG1 THR A 30 2.315 -9.311 -3.755 1.00 0.00 O ATOM 397 CG2 THR A 30 2.863 -9.466 -1.494 1.00 0.00 C ATOM 0 H THR A 30 4.486 -7.051 -4.187 1.00 0.00 H new ATOM 0 HA THR A 30 1.856 -7.151 -2.813 1.00 0.00 H new ATOM 0 HB THR A 30 4.299 -8.937 -3.007 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.441 -10.280 -3.828 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.097 -10.529 -1.558 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.427 -9.019 -0.676 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.796 -9.340 -1.310 1.00 0.00 H new ATOM 405 N TYR A 31 2.502 -5.824 -0.923 1.00 0.00 N ATOM 406 CA TYR A 31 2.815 -5.097 0.295 1.00 0.00 C ATOM 407 C TYR A 31 2.304 -5.846 1.527 1.00 0.00 C ATOM 408 O TYR A 31 1.610 -6.855 1.401 1.00 0.00 O ATOM 409 CB TYR A 31 2.081 -3.758 0.187 1.00 0.00 C ATOM 410 CG TYR A 31 2.315 -3.027 -1.136 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.477 -2.309 -1.333 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.363 -3.083 -2.134 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.696 -1.620 -2.578 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.581 -2.395 -3.380 1.00 0.00 C ATOM 415 CZ TYR A 31 2.738 -1.697 -3.539 1.00 0.00 C ATOM 416 OH TYR A 31 2.945 -1.047 -4.716 1.00 0.00 O ATOM 0 H TYR A 31 1.547 -5.702 -1.259 1.00 0.00 H new ATOM 0 HA TYR A 31 3.893 -4.976 0.404 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.012 -3.930 0.311 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.398 -3.114 1.007 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.222 -2.264 -0.553 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.453 -3.644 -1.980 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.601 -1.055 -2.745 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.844 -2.432 -4.169 1.00 0.00 H new ATOM 0 HH TYR A 31 3.812 -0.591 -4.690 1.00 0.00 H new ATOM 425 N GLY A 32 2.666 -5.325 2.690 1.00 0.00 N ATOM 426 CA GLY A 32 2.253 -5.933 3.943 1.00 0.00 C ATOM 427 C GLY A 32 1.550 -4.912 4.842 1.00 0.00 C ATOM 428 O GLY A 32 1.098 -5.249 5.935 1.00 0.00 O ATOM 0 H GLY A 32 3.241 -4.488 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.583 -6.769 3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.123 -6.339 4.459 1.00 0.00 H new ATOM 432 N ASN A 33 1.479 -3.686 4.346 1.00 0.00 N ATOM 433 CA ASN A 33 0.839 -2.614 5.090 1.00 0.00 C ATOM 434 C ASN A 33 0.607 -1.422 4.159 1.00 0.00 C ATOM 435 O ASN A 33 1.093 -1.407 3.030 1.00 0.00 O ATOM 436 CB ASN A 33 1.720 -2.144 6.248 1.00 0.00 C ATOM 437 CG ASN A 33 1.172 -2.638 7.589 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.405 -3.584 7.665 1.00 0.00 O ATOM 439 ND2 ASN A 33 1.608 -1.948 8.639 1.00 0.00 N ATOM 0 H ASN A 33 1.854 -3.411 3.438 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.103 -2.994 5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.737 -2.512 6.109 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.772 -1.055 6.251 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.301 -2.200 9.578 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.250 -1.166 8.505 1.00 0.00 H new ATOM 445 N LYS A 34 -0.137 -0.450 4.669 1.00 0.00 N ATOM 446 CA LYS A 34 -0.440 0.743 3.898 1.00 0.00 C ATOM 447 C LYS A 34 0.813 1.616 3.803 1.00 0.00 C ATOM 448 O LYS A 34 0.971 2.381 2.854 1.00 0.00 O ATOM 449 CB LYS A 34 -1.651 1.469 4.488 1.00 0.00 C ATOM 450 CG LYS A 34 -2.787 0.488 4.786 1.00 0.00 C ATOM 451 CD LYS A 34 -3.298 -0.166 3.501 1.00 0.00 C ATOM 452 CE LYS A 34 -4.253 -1.319 3.814 1.00 0.00 C ATOM 453 NZ LYS A 34 -3.504 -2.482 4.341 1.00 0.00 N ATOM 0 H LYS A 34 -0.538 -0.465 5.607 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.722 0.476 2.879 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.360 1.983 5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.998 2.231 3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.437 -0.281 5.475 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.604 1.012 5.281 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.808 0.577 2.889 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.455 -0.536 2.917 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.996 -0.996 4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.795 -1.606 2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.594 -3.281 3.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.500 -2.230 4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.890 -2.753 5.268 1.00 0.00 H new ATOM 463 N CYS A 35 1.673 1.471 4.801 1.00 0.00 N ATOM 464 CA CYS A 35 2.907 2.236 4.841 1.00 0.00 C ATOM 465 C CYS A 35 3.821 1.734 3.721 1.00 0.00 C ATOM 466 O CYS A 35 4.420 2.531 3.001 1.00 0.00 O ATOM 467 CB CYS A 35 3.583 2.147 6.212 1.00 0.00 C ATOM 468 SG CYS A 35 2.865 3.237 7.494 1.00 0.00 S ATOM 0 H CYS A 35 1.539 0.835 5.587 1.00 0.00 H new ATOM 0 HA CYS A 35 2.688 3.292 4.684 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.531 1.116 6.561 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.639 2.391 6.097 1.00 0.00 H new ATOM 472 N ASN A 36 3.898 0.416 3.610 1.00 0.00 N ATOM 473 CA ASN A 36 4.728 -0.201 2.590 1.00 0.00 C ATOM 474 C ASN A 36 4.196 0.179 1.206 1.00 0.00 C ATOM 475 O ASN A 36 4.970 0.498 0.306 1.00 0.00 O ATOM 476 CB ASN A 36 4.699 -1.727 2.704 1.00 0.00 C ATOM 477 CG ASN A 36 6.006 -2.257 3.296 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.031 -2.330 2.638 1.00 0.00 O ATOM 479 ND2 ASN A 36 5.914 -2.622 4.571 1.00 0.00 N ATOM 0 H ASN A 36 3.399 -0.241 4.210 1.00 0.00 H new ATOM 0 HA ASN A 36 5.750 0.152 2.729 1.00 0.00 H new ATOM 0 HB2 ASN A 36 3.861 -2.033 3.331 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.537 -2.166 1.719 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.732 -2.989 5.057 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.025 -2.535 5.064 1.00 0.00 H new ATOM 485 N PHE A 37 2.878 0.133 1.082 1.00 0.00 N ATOM 486 CA PHE A 37 2.232 0.469 -0.177 1.00 0.00 C ATOM 487 C PHE A 37 2.447 1.943 -0.527 1.00 0.00 C ATOM 488 O PHE A 37 2.753 2.275 -1.670 1.00 0.00 O ATOM 489 CB PHE A 37 0.735 0.212 0.006 1.00 0.00 C ATOM 490 CG PHE A 37 -0.086 0.382 -1.274 1.00 0.00 C ATOM 491 CD1 PHE A 37 -0.309 1.626 -1.779 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.592 -0.710 -1.907 1.00 0.00 C ATOM 493 CE1 PHE A 37 -1.071 1.784 -2.967 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.355 -0.552 -3.095 1.00 0.00 C ATOM 495 CZ PHE A 37 -1.577 0.691 -3.599 1.00 0.00 C ATOM 0 H PHE A 37 2.239 -0.132 1.832 1.00 0.00 H new ATOM 0 HA PHE A 37 2.652 -0.132 -0.983 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.594 -0.801 0.384 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.350 0.892 0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.094 2.493 -1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.414 -1.697 -1.507 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.249 2.771 -3.368 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.758 -1.419 -3.597 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.156 0.811 -4.503 1.00 0.00 H new ATOM 504 N CYS A 38 2.277 2.787 0.480 1.00 0.00 N ATOM 505 CA CYS A 38 2.448 4.219 0.294 1.00 0.00 C ATOM 506 C CYS A 38 3.928 4.494 0.022 1.00 0.00 C ATOM 507 O CYS A 38 4.269 5.468 -0.649 1.00 0.00 O ATOM 508 CB CYS A 38 1.930 5.011 1.496 1.00 0.00 C ATOM 509 SG CYS A 38 0.108 5.134 1.608 1.00 0.00 S ATOM 0 H CYS A 38 2.023 2.507 1.427 1.00 0.00 H new ATOM 0 HA CYS A 38 1.856 4.552 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.305 4.547 2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.346 6.018 1.456 1.00 0.00 H new ATOM 513 N ASN A 39 4.768 3.620 0.556 1.00 0.00 N ATOM 514 CA ASN A 39 6.203 3.757 0.379 1.00 0.00 C ATOM 515 C ASN A 39 6.546 3.616 -1.105 1.00 0.00 C ATOM 516 O ASN A 39 7.316 4.407 -1.646 1.00 0.00 O ATOM 517 CB ASN A 39 6.958 2.668 1.145 1.00 0.00 C ATOM 518 CG ASN A 39 8.332 3.168 1.596 1.00 0.00 C ATOM 519 OD1 ASN A 39 8.897 4.095 1.040 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.835 2.503 2.633 1.00 0.00 N ATOM 0 H ASN A 39 4.482 2.814 1.112 1.00 0.00 H new ATOM 0 HA ASN A 39 6.498 4.736 0.758 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.376 2.359 2.014 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.077 1.789 0.512 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.747 2.760 3.010 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.308 1.736 3.051 1.00 0.00 H new ATOM 526 N ALA A 40 5.957 2.602 -1.722 1.00 0.00 N ATOM 527 CA ALA A 40 6.190 2.347 -3.133 1.00 0.00 C ATOM 528 C ALA A 40 5.463 3.406 -3.965 1.00 0.00 C ATOM 529 O ALA A 40 6.002 3.901 -4.954 1.00 0.00 O ATOM 530 CB ALA A 40 5.739 0.926 -3.477 1.00 0.00 C ATOM 0 H ALA A 40 5.319 1.947 -1.270 1.00 0.00 H new ATOM 0 HA ALA A 40 7.253 2.417 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.914 0.735 -4.536 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.305 0.210 -2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.676 0.819 -3.260 1.00 0.00 H new ATOM 536 N VAL A 41 4.251 3.722 -3.534 1.00 0.00 N ATOM 537 CA VAL A 41 3.446 4.714 -4.227 1.00 0.00 C ATOM 538 C VAL A 41 4.230 6.024 -4.324 1.00 0.00 C ATOM 539 O VAL A 41 4.308 6.626 -5.394 1.00 0.00 O ATOM 540 CB VAL A 41 2.096 4.875 -3.523 1.00 0.00 C ATOM 541 CG1 VAL A 41 1.443 6.209 -3.890 1.00 0.00 C ATOM 542 CG2 VAL A 41 1.167 3.703 -3.845 1.00 0.00 C ATOM 0 H VAL A 41 3.807 3.309 -2.714 1.00 0.00 H new ATOM 0 HA VAL A 41 3.231 4.389 -5.245 1.00 0.00 H new ATOM 0 HB VAL A 41 2.276 4.874 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.485 6.299 -3.377 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.095 7.029 -3.588 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.283 6.251 -4.967 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.215 3.842 -3.333 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.997 3.658 -4.921 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.626 2.772 -3.511 1.00 0.00 H new ATOM 552 N VAL A 42 4.790 6.427 -3.192 1.00 0.00 N ATOM 553 CA VAL A 42 5.564 7.655 -3.137 1.00 0.00 C ATOM 554 C VAL A 42 6.737 7.558 -4.115 1.00 0.00 C ATOM 555 O VAL A 42 7.153 8.561 -4.692 1.00 0.00 O ATOM 556 CB VAL A 42 6.007 7.930 -1.699 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.518 7.741 -1.544 1.00 0.00 C ATOM 558 CG2 VAL A 42 5.581 9.329 -1.252 1.00 0.00 C ATOM 0 H VAL A 42 4.723 5.925 -2.307 1.00 0.00 H new ATOM 0 HA VAL A 42 4.954 8.505 -3.444 1.00 0.00 H new ATOM 0 HB VAL A 42 5.511 7.206 -1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.806 7.943 -0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.785 6.716 -1.801 1.00 0.00 H new ATOM 0 HG13 VAL A 42 8.041 8.430 -2.208 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.908 9.499 -0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.035 10.074 -1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.496 9.413 -1.305 1.00 0.00 H new ATOM 568 N GLU A 43 7.235 6.340 -4.272 1.00 0.00 N ATOM 569 CA GLU A 43 8.351 6.099 -5.171 1.00 0.00 C ATOM 570 C GLU A 43 7.894 6.208 -6.627 1.00 0.00 C ATOM 571 O GLU A 43 8.714 6.377 -7.528 1.00 0.00 O ATOM 572 CB GLU A 43 8.991 4.736 -4.897 1.00 0.00 C ATOM 573 CG GLU A 43 10.212 4.513 -5.793 1.00 0.00 C ATOM 574 CD GLU A 43 10.883 3.175 -5.481 1.00 0.00 C ATOM 575 OE1 GLU A 43 10.217 2.243 -5.007 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.144 3.121 -5.749 1.00 0.00 O ATOM 0 H GLU A 43 6.886 5.510 -3.792 1.00 0.00 H new ATOM 0 HA GLU A 43 9.108 6.862 -4.991 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.288 4.673 -3.850 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.260 3.946 -5.069 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.909 4.537 -6.840 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.926 5.324 -5.650 1.00 0.00 H new ATOM 582 N SER A 44 6.586 6.107 -6.812 1.00 0.00 N ATOM 583 CA SER A 44 6.009 6.192 -8.143 1.00 0.00 C ATOM 584 C SER A 44 5.533 7.619 -8.416 1.00 0.00 C ATOM 585 O SER A 44 4.908 7.883 -9.443 1.00 0.00 O ATOM 586 CB SER A 44 4.852 5.205 -8.306 1.00 0.00 C ATOM 587 OG SER A 44 5.308 3.898 -8.646 1.00 0.00 O ATOM 0 H SER A 44 5.909 5.967 -6.062 1.00 0.00 H new ATOM 0 HA SER A 44 6.779 5.928 -8.868 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.281 5.160 -7.379 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.175 5.565 -9.080 1.00 0.00 H new ATOM 0 HG SER A 44 4.807 3.568 -9.421 1.00 0.00 H new ATOM 592 N ASN A 45 5.846 8.504 -7.481 1.00 0.00 N ATOM 593 CA ASN A 45 5.457 9.898 -7.608 1.00 0.00 C ATOM 594 C ASN A 45 3.991 10.053 -7.197 1.00 0.00 C ATOM 595 O ASN A 45 3.386 11.098 -7.431 1.00 0.00 O ATOM 596 CB ASN A 45 5.596 10.379 -9.054 1.00 0.00 C ATOM 597 CG ASN A 45 6.278 11.747 -9.113 1.00 0.00 C ATOM 598 OD1 ASN A 45 7.404 11.928 -8.677 1.00 0.00 O ATOM 599 ND2 ASN A 45 5.536 12.697 -9.673 1.00 0.00 N ATOM 0 H ASN A 45 6.365 8.282 -6.631 1.00 0.00 H new ATOM 0 HA ASN A 45 6.110 10.490 -6.967 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.175 9.655 -9.628 1.00 0.00 H new ATOM 0 HB3 ASN A 45 4.611 10.439 -9.517 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.901 13.645 -9.758 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.601 12.478 -10.017 1.00 0.00 H new ATOM 605 N GLY A 46 3.464 8.998 -6.595 1.00 0.00 N ATOM 606 CA GLY A 46 2.080 9.004 -6.150 1.00 0.00 C ATOM 607 C GLY A 46 1.138 8.600 -7.285 1.00 0.00 C ATOM 608 O GLY A 46 -0.064 8.854 -7.219 1.00 0.00 O ATOM 0 H GLY A 46 3.970 8.133 -6.405 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.961 8.317 -5.312 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.815 9.998 -5.789 1.00 0.00 H new ATOM 612 N THR A 47 1.718 7.978 -8.300 1.00 0.00 N ATOM 613 CA THR A 47 0.945 7.536 -9.448 1.00 0.00 C ATOM 614 C THR A 47 0.449 6.104 -9.238 1.00 0.00 C ATOM 615 O THR A 47 -0.716 5.803 -9.498 1.00 0.00 O ATOM 616 CB THR A 47 1.815 7.701 -10.696 1.00 0.00 C ATOM 617 OG1 THR A 47 2.961 6.897 -10.429 1.00 0.00 O ATOM 618 CG2 THR A 47 2.377 9.117 -10.835 1.00 0.00 C ATOM 0 H THR A 47 2.715 7.769 -8.352 1.00 0.00 H new ATOM 0 HA THR A 47 0.048 8.141 -9.577 1.00 0.00 H new ATOM 0 HB THR A 47 1.229 7.455 -11.582 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.722 7.475 -10.212 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.987 9.180 -11.736 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.555 9.830 -10.903 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.990 9.352 -9.965 1.00 0.00 H new ATOM 626 N LEU A 48 1.356 5.260 -8.770 1.00 0.00 N ATOM 627 CA LEU A 48 1.026 3.867 -8.522 1.00 0.00 C ATOM 628 C LEU A 48 -0.383 3.780 -7.932 1.00 0.00 C ATOM 629 O LEU A 48 -0.862 4.730 -7.316 1.00 0.00 O ATOM 630 CB LEU A 48 2.099 3.208 -7.653 1.00 0.00 C ATOM 631 CG LEU A 48 2.181 1.683 -7.731 1.00 0.00 C ATOM 632 CD1 LEU A 48 3.561 1.232 -8.212 1.00 0.00 C ATOM 633 CD2 LEU A 48 1.804 1.044 -6.393 1.00 0.00 C ATOM 0 H LEU A 48 2.320 5.514 -8.556 1.00 0.00 H new ATOM 0 HA LEU A 48 1.017 3.305 -9.456 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.069 3.619 -7.934 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.922 3.490 -6.615 1.00 0.00 H new ATOM 0 HG LEU A 48 1.455 1.340 -8.468 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.592 0.143 -8.258 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.753 1.643 -9.203 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.322 1.588 -7.518 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.871 -0.041 -6.476 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.488 1.391 -5.618 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.784 1.326 -6.130 1.00 0.00 H new ATOM 644 N THR A 49 -1.007 2.629 -8.139 1.00 0.00 N ATOM 645 CA THR A 49 -2.351 2.405 -7.636 1.00 0.00 C ATOM 646 C THR A 49 -2.422 1.078 -6.877 1.00 0.00 C ATOM 647 O THR A 49 -1.418 0.377 -6.750 1.00 0.00 O ATOM 648 CB THR A 49 -3.318 2.479 -8.819 1.00 0.00 C ATOM 649 OG1 THR A 49 -3.218 1.196 -9.431 1.00 0.00 O ATOM 650 CG2 THR A 49 -2.842 3.447 -9.905 1.00 0.00 C ATOM 0 H THR A 49 -0.606 1.842 -8.649 1.00 0.00 H new ATOM 0 HA THR A 49 -2.636 3.172 -6.916 1.00 0.00 H new ATOM 0 HB THR A 49 -4.302 2.786 -8.464 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.815 1.156 -10.207 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.564 3.462 -10.721 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.749 4.448 -9.485 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.873 3.121 -10.284 1.00 0.00 H new ATOM 658 N LEU A 50 -3.616 0.774 -6.391 1.00 0.00 N ATOM 659 CA LEU A 50 -3.830 -0.456 -5.647 1.00 0.00 C ATOM 660 C LEU A 50 -4.613 -1.442 -6.516 1.00 0.00 C ATOM 661 O LEU A 50 -5.805 -1.251 -6.757 1.00 0.00 O ATOM 662 CB LEU A 50 -4.494 -0.159 -4.301 1.00 0.00 C ATOM 663 CG LEU A 50 -4.396 -1.264 -3.247 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.865 -0.712 -1.922 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.739 -1.976 -3.073 1.00 0.00 C ATOM 0 H LEU A 50 -4.446 1.358 -6.498 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.877 -0.928 -5.408 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.049 0.748 -3.891 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.548 0.055 -4.478 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.680 -2.007 -3.597 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.805 -1.518 -1.190 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.873 -0.287 -2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.538 0.063 -1.555 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.642 -2.757 -2.318 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -6.494 -1.257 -2.756 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.039 -2.423 -4.021 1.00 0.00 H new ATOM 676 N SER A 51 -3.914 -2.474 -6.961 1.00 0.00 N ATOM 677 CA SER A 51 -4.529 -3.490 -7.798 1.00 0.00 C ATOM 678 C SER A 51 -5.680 -4.161 -7.045 1.00 0.00 C ATOM 679 O SER A 51 -6.765 -4.342 -7.598 1.00 0.00 O ATOM 680 CB SER A 51 -3.503 -4.537 -8.238 1.00 0.00 C ATOM 681 OG SER A 51 -3.793 -5.056 -9.533 1.00 0.00 O ATOM 0 H SER A 51 -2.927 -2.629 -6.758 1.00 0.00 H new ATOM 0 HA SER A 51 -4.920 -3.005 -8.692 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.508 -4.091 -8.240 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.485 -5.353 -7.516 1.00 0.00 H new ATOM 0 HG SER A 51 -3.115 -5.720 -9.779 1.00 0.00 H new ATOM 686 N HIS A 52 -5.406 -4.510 -5.797 1.00 0.00 N ATOM 687 CA HIS A 52 -6.404 -5.156 -4.964 1.00 0.00 C ATOM 688 C HIS A 52 -5.846 -5.357 -3.554 1.00 0.00 C ATOM 689 O HIS A 52 -4.684 -5.047 -3.292 1.00 0.00 O ATOM 690 CB HIS A 52 -6.884 -6.461 -5.602 1.00 0.00 C ATOM 691 CG HIS A 52 -5.831 -7.541 -5.656 1.00 0.00 C ATOM 692 ND1 HIS A 52 -4.803 -7.542 -6.582 1.00 0.00 N ATOM 693 CD2 HIS A 52 -5.658 -8.655 -4.888 1.00 0.00 C ATOM 694 CE1 HIS A 52 -4.051 -8.612 -6.372 1.00 0.00 C ATOM 695 NE2 HIS A 52 -4.583 -9.301 -5.322 1.00 0.00 N ATOM 0 H HIS A 52 -4.506 -4.357 -5.343 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.282 -4.515 -4.882 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.743 -6.833 -5.043 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.229 -6.253 -6.615 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.289 -8.960 -4.066 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.171 -8.890 -6.933 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -4.215 -10.170 -4.934 1.00 0.00 H new ATOM 703 N PHE A 53 -6.698 -5.875 -2.681 1.00 0.00 N ATOM 704 CA PHE A 53 -6.304 -6.121 -1.305 1.00 0.00 C ATOM 705 C PHE A 53 -5.661 -7.502 -1.157 1.00 0.00 C ATOM 706 O PHE A 53 -5.593 -8.265 -2.119 1.00 0.00 O ATOM 707 CB PHE A 53 -7.577 -6.071 -0.459 1.00 0.00 C ATOM 708 CG PHE A 53 -7.806 -4.732 0.244 1.00 0.00 C ATOM 709 CD1 PHE A 53 -8.335 -3.685 -0.444 1.00 0.00 C ATOM 710 CD2 PHE A 53 -7.479 -4.588 1.556 1.00 0.00 C ATOM 711 CE1 PHE A 53 -8.547 -2.441 0.209 1.00 0.00 C ATOM 712 CE2 PHE A 53 -7.691 -3.345 2.209 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.220 -2.298 1.521 1.00 0.00 C ATOM 0 H PHE A 53 -7.661 -6.131 -2.901 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.576 -5.375 -0.988 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.434 -6.285 -1.098 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.533 -6.861 0.291 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.594 -3.799 -1.486 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.058 -5.419 2.102 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.968 -1.609 -0.337 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.432 -3.231 3.251 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.380 -1.352 2.017 1.00 0.00 H new ATOM 722 N GLY A 54 -5.205 -7.780 0.055 1.00 0.00 N ATOM 723 CA GLY A 54 -4.570 -9.055 0.342 1.00 0.00 C ATOM 724 C GLY A 54 -3.278 -9.216 -0.461 1.00 0.00 C ATOM 725 O GLY A 54 -2.602 -8.234 -0.763 1.00 0.00 O ATOM 0 H GLY A 54 -5.263 -7.144 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.351 -9.125 1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.255 -9.869 0.103 1.00 0.00 H new ATOM 729 N LYS A 55 -2.973 -10.464 -0.787 1.00 0.00 N ATOM 730 CA LYS A 55 -1.774 -10.767 -1.549 1.00 0.00 C ATOM 731 C LYS A 55 -2.108 -10.756 -3.042 1.00 0.00 C ATOM 732 O LYS A 55 -3.249 -11.005 -3.428 1.00 0.00 O ATOM 733 CB LYS A 55 -1.149 -12.078 -1.067 1.00 0.00 C ATOM 734 CG LYS A 55 -2.104 -13.253 -1.289 1.00 0.00 C ATOM 735 CD LYS A 55 -1.594 -14.172 -2.400 1.00 0.00 C ATOM 736 CE LYS A 55 -1.299 -15.573 -1.862 1.00 0.00 C ATOM 737 NZ LYS A 55 -2.437 -16.481 -2.128 1.00 0.00 N ATOM 0 H LYS A 55 -3.536 -11.277 -0.537 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.015 -10.002 -1.386 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.215 -12.258 -1.600 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.902 -12.000 -0.008 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.210 -13.819 -0.364 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.094 -12.878 -1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.337 -14.233 -3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.690 -13.750 -2.840 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.396 -15.966 -2.329 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.108 -15.524 -0.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.220 -17.428 -1.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.291 -16.113 -1.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.601 -16.541 -3.153 1.00 0.00 H new ATOM 747 N CYS A 56 -1.090 -10.468 -3.841 1.00 0.00 N ATOM 748 CA CYS A 56 -1.262 -10.421 -5.283 1.00 0.00 C ATOM 749 C CYS A 56 -1.858 -11.755 -5.739 1.00 0.00 C ATOM 750 O CYS A 56 -1.218 -12.506 -6.473 1.00 0.00 O ATOM 751 CB CYS A 56 0.053 -10.110 -5.999 1.00 0.00 C ATOM 752 SG CYS A 56 -0.094 -8.943 -7.401 1.00 0.00 S ATOM 0 H CYS A 56 -0.144 -10.265 -3.517 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.943 -9.611 -5.545 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.756 -9.699 -5.275 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.481 -11.043 -6.365 1.00 0.00 H new