USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 312 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 42 SER OG : rot 168:sc= 0.312 USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0.288 USER MOD Set 2.1: A 14 ASN : amide:sc= -1.19! X(o=-1.2!,f=-1) USER MOD Set 2.2: A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 6 ASN : amide:sc= -0.821 K(o=-0.57,f=-7.2!) USER MOD Set 3.2: A 8 THR OG1 : rot 39:sc= 0.247 USER MOD Single : A 2 SER OG : rot 178:sc= 0.663 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -8.98! C(o=-9!,f=-21!) USER MOD Single : A 13 TYR OH : rot -12:sc= -3.97! USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.305 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0588 USER MOD Single : A 28 SER OG : rot -80:sc= 1.08 USER MOD Single : A 30 SER OG : rot -83:sc= -6.44! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 78:sc= 1.16 USER MOD Single : A 38 SER OG : rot 54:sc= 0.314 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -4.761 1.796 -1.913 1.00 0.00 N ATOM 26 CA SER A 2 -3.411 2.060 -1.421 1.00 0.00 C ATOM 27 C SER A 2 -2.429 2.228 -2.571 1.00 0.00 C ATOM 28 O SER A 2 -2.749 1.945 -3.725 1.00 0.00 O ATOM 29 CB SER A 2 -2.950 0.933 -0.495 1.00 0.00 C ATOM 30 OG SER A 2 -2.582 -0.217 -1.235 1.00 0.00 O ATOM 0 HA SER A 2 -3.437 2.993 -0.858 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.103 1.272 0.101 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.750 0.681 0.202 1.00 0.00 H new ATOM 0 HG SER A 2 -2.265 -0.913 -0.622 1.00 0.00 H new ATOM 36 N CYS A 3 -1.230 2.694 -2.244 1.00 0.00 N ATOM 37 CA CYS A 3 -0.194 2.906 -3.246 1.00 0.00 C ATOM 38 C CYS A 3 1.028 2.045 -2.955 1.00 0.00 C ATOM 39 O CYS A 3 1.392 1.847 -1.802 1.00 0.00 O ATOM 40 CB CYS A 3 0.205 4.380 -3.286 1.00 0.00 C ATOM 41 SG CYS A 3 1.357 4.795 -4.634 1.00 0.00 S ATOM 0 H CYS A 3 -0.951 2.932 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.595 2.617 -4.217 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.694 4.987 -3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.663 4.649 -2.334 1.00 0.00 H new ATOM 46 N CYS A 4 1.654 1.541 -4.012 1.00 0.00 N ATOM 47 CA CYS A 4 2.841 0.703 -3.883 1.00 0.00 C ATOM 48 C CYS A 4 3.668 0.774 -5.164 1.00 0.00 C ATOM 49 O CYS A 4 3.117 0.822 -6.262 1.00 0.00 O ATOM 50 CB CYS A 4 2.451 -0.748 -3.588 1.00 0.00 C ATOM 51 SG CYS A 4 1.674 -0.999 -1.959 1.00 0.00 S ATOM 0 H CYS A 4 1.357 1.699 -4.975 1.00 0.00 H new ATOM 0 HA CYS A 4 3.438 1.073 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.765 -1.092 -4.362 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.342 -1.372 -3.652 1.00 0.00 H new ATOM 56 N PRO A 5 5.003 0.807 -5.048 1.00 0.00 N ATOM 57 CA PRO A 5 5.888 0.903 -6.208 1.00 0.00 C ATOM 58 C PRO A 5 6.161 -0.433 -6.893 1.00 0.00 C ATOM 59 O PRO A 5 7.024 -0.513 -7.767 1.00 0.00 O ATOM 60 CB PRO A 5 7.174 1.448 -5.600 1.00 0.00 C ATOM 61 CG PRO A 5 7.196 0.901 -4.213 1.00 0.00 C ATOM 62 CD PRO A 5 5.756 0.782 -3.779 1.00 0.00 C ATOM 0 HA PRO A 5 5.447 1.518 -6.992 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.048 1.126 -6.167 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.180 2.538 -5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.691 -0.070 -4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.750 1.560 -3.544 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.579 -0.141 -3.227 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.466 1.605 -3.125 1.00 0.00 H new ATOM 70 N ASN A 6 5.434 -1.479 -6.505 1.00 0.00 N ATOM 71 CA ASN A 6 5.624 -2.803 -7.106 1.00 0.00 C ATOM 72 C ASN A 6 4.938 -3.888 -6.287 1.00 0.00 C ATOM 73 O ASN A 6 4.461 -3.640 -5.179 1.00 0.00 O ATOM 74 CB ASN A 6 7.115 -3.137 -7.237 1.00 0.00 C ATOM 75 CG ASN A 6 7.918 -2.703 -6.026 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.407 -2.666 -4.908 1.00 0.00 O ATOM 77 ND2 ASN A 6 9.186 -2.370 -6.245 1.00 0.00 N ATOM 0 H ASN A 6 4.714 -1.440 -5.784 1.00 0.00 H new ATOM 0 HA ASN A 6 5.173 -2.771 -8.098 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.232 -4.211 -7.380 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.516 -2.652 -8.127 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.776 -2.069 -5.469 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.569 -2.415 -7.189 1.00 0.00 H new ATOM 84 N THR A 7 4.898 -5.096 -6.842 1.00 0.00 N ATOM 85 CA THR A 7 4.274 -6.231 -6.172 1.00 0.00 C ATOM 86 C THR A 7 4.885 -6.465 -4.794 1.00 0.00 C ATOM 87 O THR A 7 4.189 -6.868 -3.863 1.00 0.00 O ATOM 88 CB THR A 7 4.410 -7.495 -7.024 1.00 0.00 C ATOM 89 OG1 THR A 7 4.132 -8.651 -6.255 1.00 0.00 O ATOM 90 CG2 THR A 7 5.787 -7.667 -7.630 1.00 0.00 C ATOM 0 H THR A 7 5.292 -5.314 -7.757 1.00 0.00 H new ATOM 0 HA THR A 7 3.217 -5.999 -6.042 1.00 0.00 H new ATOM 0 HB THR A 7 3.689 -7.375 -7.832 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.223 -9.448 -6.818 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.813 -8.583 -8.221 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.011 -6.815 -8.271 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.530 -7.728 -6.834 1.00 0.00 H new ATOM 98 N THR A 8 6.184 -6.207 -4.662 1.00 0.00 N ATOM 99 CA THR A 8 6.861 -6.392 -3.382 1.00 0.00 C ATOM 100 C THR A 8 6.178 -5.585 -2.286 1.00 0.00 C ATOM 101 O THR A 8 6.289 -5.906 -1.105 1.00 0.00 O ATOM 102 CB THR A 8 8.326 -5.988 -3.469 1.00 0.00 C ATOM 103 OG1 THR A 8 8.483 -4.820 -4.255 1.00 0.00 O ATOM 104 CG2 THR A 8 9.213 -7.065 -4.057 1.00 0.00 C ATOM 0 H THR A 8 6.783 -5.873 -5.417 1.00 0.00 H new ATOM 0 HA THR A 8 6.803 -7.452 -3.136 1.00 0.00 H new ATOM 0 HB THR A 8 8.635 -5.811 -2.439 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.747 -4.200 -4.070 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.243 -6.710 -4.090 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.157 -7.961 -3.438 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.878 -7.301 -5.067 1.00 0.00 H new ATOM 112 N GLY A 9 5.460 -4.544 -2.689 1.00 0.00 N ATOM 113 CA GLY A 9 4.751 -3.721 -1.734 1.00 0.00 C ATOM 114 C GLY A 9 3.280 -4.069 -1.711 1.00 0.00 C ATOM 115 O GLY A 9 2.629 -4.015 -0.666 1.00 0.00 O ATOM 0 H GLY A 9 5.357 -4.256 -3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.177 -3.860 -0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.876 -2.669 -1.990 1.00 0.00 H new ATOM 119 N ARG A 10 2.763 -4.441 -2.879 1.00 0.00 N ATOM 120 CA ARG A 10 1.364 -4.818 -3.018 1.00 0.00 C ATOM 121 C ARG A 10 1.056 -6.059 -2.200 1.00 0.00 C ATOM 122 O ARG A 10 0.028 -6.132 -1.539 1.00 0.00 O ATOM 123 CB ARG A 10 1.027 -5.083 -4.484 1.00 0.00 C ATOM 124 CG ARG A 10 1.506 -3.997 -5.427 1.00 0.00 C ATOM 125 CD ARG A 10 0.405 -2.997 -5.724 1.00 0.00 C ATOM 126 NE ARG A 10 -0.226 -3.237 -7.018 1.00 0.00 N ATOM 127 CZ ARG A 10 0.435 -3.327 -8.173 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.745 -3.117 -8.221 1.00 0.00 N ATOM 129 NH2 ARG A 10 -0.225 -3.590 -9.293 1.00 0.00 N ATOM 0 H ARG A 10 3.298 -4.489 -3.746 1.00 0.00 H new ATOM 0 HA ARG A 10 0.757 -3.991 -2.650 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.470 -6.033 -4.783 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.053 -5.189 -4.586 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.359 -3.481 -4.987 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.851 -4.447 -6.358 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.350 -3.047 -4.939 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.818 -1.989 -5.705 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.240 -3.343 -7.041 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.256 -2.884 -7.369 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.241 -3.188 -9.110 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.236 -3.723 -9.270 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.278 -3.659 -10.177 1.00 0.00 H new ATOM 143 N ASN A 11 1.949 -7.039 -2.255 1.00 0.00 N ATOM 144 CA ASN A 11 1.768 -8.278 -1.527 1.00 0.00 C ATOM 145 C ASN A 11 1.618 -8.032 -0.040 1.00 0.00 C ATOM 146 O ASN A 11 0.573 -8.311 0.526 1.00 0.00 O ATOM 147 CB ASN A 11 2.948 -9.209 -1.789 1.00 0.00 C ATOM 148 CG ASN A 11 4.286 -8.510 -1.677 1.00 0.00 C ATOM 149 OD1 ASN A 11 4.350 -7.325 -1.360 1.00 0.00 O ATOM 150 ND2 ASN A 11 5.363 -9.243 -1.937 1.00 0.00 N ATOM 0 H ASN A 11 2.809 -6.994 -2.801 1.00 0.00 H new ATOM 0 HA ASN A 11 0.849 -8.746 -1.880 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.916 -10.037 -1.080 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.851 -9.639 -2.786 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.291 -8.825 -1.877 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.262 -10.224 -2.197 1.00 0.00 H new ATOM 157 N ILE A 12 2.659 -7.514 0.590 1.00 0.00 N ATOM 158 CA ILE A 12 2.604 -7.256 2.026 1.00 0.00 C ATOM 159 C ILE A 12 1.440 -6.342 2.383 1.00 0.00 C ATOM 160 O ILE A 12 0.715 -6.603 3.340 1.00 0.00 O ATOM 161 CB ILE A 12 3.922 -6.651 2.559 1.00 0.00 C ATOM 162 CG1 ILE A 12 5.050 -7.676 2.461 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.762 -6.179 3.999 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.865 -7.550 1.196 1.00 0.00 C ATOM 0 H ILE A 12 3.541 -7.266 0.142 1.00 0.00 H new ATOM 0 HA ILE A 12 2.454 -8.223 2.505 1.00 0.00 H new ATOM 0 HB ILE A 12 4.174 -5.787 1.944 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.709 -7.564 3.322 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.626 -8.679 2.513 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.704 -5.757 4.350 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.983 -5.418 4.048 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.485 -7.023 4.630 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.649 -8.308 1.191 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.218 -7.692 0.331 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.318 -6.560 1.152 1.00 0.00 H new ATOM 176 N TYR A 13 1.258 -5.276 1.617 1.00 0.00 N ATOM 177 CA TYR A 13 0.174 -4.345 1.878 1.00 0.00 C ATOM 178 C TYR A 13 -1.179 -5.025 1.696 1.00 0.00 C ATOM 179 O TYR A 13 -2.117 -4.783 2.459 1.00 0.00 O ATOM 180 CB TYR A 13 0.293 -3.137 0.954 1.00 0.00 C ATOM 181 CG TYR A 13 -0.342 -1.885 1.510 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.721 -1.717 1.492 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.436 -0.870 2.051 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.305 -0.572 1.999 1.00 0.00 C ATOM 185 CE2 TYR A 13 -0.140 0.275 2.559 1.00 0.00 C ATOM 186 CZ TYR A 13 -1.511 0.420 2.531 1.00 0.00 C ATOM 187 OH TYR A 13 -2.088 1.561 3.034 1.00 0.00 O ATOM 0 H TYR A 13 1.843 -5.037 0.816 1.00 0.00 H new ATOM 0 HA TYR A 13 0.246 -4.008 2.912 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.347 -2.943 0.758 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.171 -3.375 -0.003 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.346 -2.493 1.075 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.510 -0.979 2.074 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.378 -0.455 1.978 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.480 1.055 2.977 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.030 1.596 2.767 1.00 0.00 H new ATOM 197 N ASN A 14 -1.269 -5.880 0.685 1.00 0.00 N ATOM 198 CA ASN A 14 -2.496 -6.599 0.396 1.00 0.00 C ATOM 199 C ASN A 14 -2.779 -7.646 1.469 1.00 0.00 C ATOM 200 O ASN A 14 -3.844 -7.631 2.088 1.00 0.00 O ATOM 201 CB ASN A 14 -2.406 -7.255 -0.978 1.00 0.00 C ATOM 202 CG ASN A 14 -2.819 -6.316 -2.101 1.00 0.00 C ATOM 203 OD1 ASN A 14 -3.682 -6.648 -2.913 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.204 -5.135 -2.154 1.00 0.00 N ATOM 0 H ASN A 14 -0.499 -6.091 0.050 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.321 -5.887 0.394 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.384 -7.593 -1.149 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.042 -8.140 -0.997 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.444 -4.468 -2.887 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.494 -4.898 -1.461 1.00 0.00 H new ATOM 211 N THR A 15 -1.828 -8.552 1.702 1.00 0.00 N ATOM 212 CA THR A 15 -2.015 -9.582 2.721 1.00 0.00 C ATOM 213 C THR A 15 -2.194 -8.937 4.086 1.00 0.00 C ATOM 214 O THR A 15 -3.016 -9.373 4.887 1.00 0.00 O ATOM 215 CB THR A 15 -0.841 -10.562 2.747 1.00 0.00 C ATOM 216 OG1 THR A 15 -0.843 -11.314 3.947 1.00 0.00 O ATOM 217 CG2 THR A 15 0.510 -9.896 2.633 1.00 0.00 C ATOM 0 H THR A 15 -0.936 -8.593 1.208 1.00 0.00 H new ATOM 0 HA THR A 15 -2.913 -10.146 2.470 1.00 0.00 H new ATOM 0 HB THR A 15 -0.986 -11.199 1.874 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.086 -11.936 3.944 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.293 -10.654 2.659 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.567 -9.347 1.693 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.646 -9.205 3.465 1.00 0.00 H new ATOM 225 N CYS A 16 -1.435 -7.876 4.336 1.00 0.00 N ATOM 226 CA CYS A 16 -1.533 -7.155 5.595 1.00 0.00 C ATOM 227 C CYS A 16 -2.973 -6.706 5.811 1.00 0.00 C ATOM 228 O CYS A 16 -3.592 -7.021 6.828 1.00 0.00 O ATOM 229 CB CYS A 16 -0.592 -5.948 5.578 1.00 0.00 C ATOM 230 SG CYS A 16 -0.926 -4.701 6.862 1.00 0.00 S ATOM 0 H CYS A 16 -0.747 -7.499 3.684 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.240 -7.810 6.415 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.432 -6.302 5.693 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.656 -5.469 4.601 1.00 0.00 H new ATOM 235 N ARG A 17 -3.503 -5.983 4.831 1.00 0.00 N ATOM 236 CA ARG A 17 -4.876 -5.505 4.890 1.00 0.00 C ATOM 237 C ARG A 17 -5.840 -6.679 5.000 1.00 0.00 C ATOM 238 O ARG A 17 -6.906 -6.570 5.608 1.00 0.00 O ATOM 239 CB ARG A 17 -5.199 -4.692 3.639 1.00 0.00 C ATOM 240 CG ARG A 17 -5.328 -3.200 3.895 1.00 0.00 C ATOM 241 CD ARG A 17 -6.782 -2.788 4.061 1.00 0.00 C ATOM 242 NE ARG A 17 -7.524 -2.884 2.806 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.813 -2.572 2.681 1.00 0.00 C ATOM 244 NH1 ARG A 17 -9.503 -2.144 3.729 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.412 -2.688 1.504 1.00 0.00 N ATOM 0 H ARG A 17 -3.000 -5.715 3.985 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.987 -4.872 5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.418 -4.858 2.897 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.131 -5.059 3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.768 -2.934 4.792 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.884 -2.648 3.067 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.255 -3.421 4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.829 -1.764 4.433 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.026 -3.209 1.977 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.047 -2.052 4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.490 -1.906 3.627 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.886 -3.016 0.694 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.399 -2.449 1.408 1.00 0.00 H new ATOM 259 N LEU A 18 -5.453 -7.802 4.405 1.00 0.00 N ATOM 260 CA LEU A 18 -6.271 -9.005 4.430 1.00 0.00 C ATOM 261 C LEU A 18 -6.558 -9.426 5.869 1.00 0.00 C ATOM 262 O LEU A 18 -7.563 -10.081 6.148 1.00 0.00 O ATOM 263 CB LEU A 18 -5.565 -10.129 3.652 1.00 0.00 C ATOM 264 CG LEU A 18 -4.970 -11.247 4.504 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.063 -12.184 5.004 1.00 0.00 C ATOM 266 CD2 LEU A 18 -3.921 -12.020 3.718 1.00 0.00 C ATOM 0 H LEU A 18 -4.574 -7.902 3.898 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.227 -8.799 3.948 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.279 -10.568 2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.767 -9.688 3.055 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.486 -10.795 5.369 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.617 -12.973 5.609 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.775 -11.622 5.608 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.580 -12.627 4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.509 -12.812 4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.380 -12.458 2.832 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.121 -11.344 3.416 1.00 0.00 H new ATOM 278 N GLY A 19 -5.669 -9.038 6.777 1.00 0.00 N ATOM 279 CA GLY A 19 -5.843 -9.373 8.175 1.00 0.00 C ATOM 280 C GLY A 19 -6.509 -8.257 8.955 1.00 0.00 C ATOM 281 O GLY A 19 -6.661 -8.346 10.174 1.00 0.00 O ATOM 0 H GLY A 19 -4.830 -8.497 6.568 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.443 -10.279 8.257 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.871 -9.593 8.617 1.00 0.00 H new ATOM 285 N GLY A 20 -6.908 -7.201 8.251 1.00 0.00 N ATOM 286 CA GLY A 20 -7.555 -6.078 8.898 1.00 0.00 C ATOM 287 C GLY A 20 -6.667 -5.408 9.925 1.00 0.00 C ATOM 288 O GLY A 20 -7.102 -5.140 11.046 1.00 0.00 O ATOM 0 H GLY A 20 -6.793 -7.105 7.242 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.847 -5.347 8.144 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.470 -6.420 9.382 1.00 0.00 H new ATOM 292 N GLY A 21 -5.423 -5.129 9.547 1.00 0.00 N ATOM 293 CA GLY A 21 -4.508 -4.485 10.456 1.00 0.00 C ATOM 294 C GLY A 21 -4.366 -3.010 10.160 1.00 0.00 C ATOM 295 O GLY A 21 -5.209 -2.416 9.489 1.00 0.00 O ATOM 0 H GLY A 21 -5.038 -5.340 8.626 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.859 -4.618 11.479 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.531 -4.965 10.389 1.00 0.00 H new ATOM 299 N SER A 22 -3.294 -2.424 10.659 1.00 0.00 N ATOM 300 CA SER A 22 -3.031 -1.007 10.447 1.00 0.00 C ATOM 301 C SER A 22 -2.636 -0.731 9.008 1.00 0.00 C ATOM 302 O SER A 22 -2.016 -1.563 8.346 1.00 0.00 O ATOM 303 CB SER A 22 -1.944 -0.496 11.387 1.00 0.00 C ATOM 304 OG SER A 22 -1.533 -1.502 12.296 1.00 0.00 O ATOM 0 H SER A 22 -2.588 -2.906 11.216 1.00 0.00 H new ATOM 0 HA SER A 22 -3.957 -0.474 10.665 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.087 -0.157 10.805 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.315 0.367 11.940 1.00 0.00 H new ATOM 0 HG SER A 22 -0.835 -1.146 12.884 1.00 0.00 H new ATOM 310 N ARG A 23 -2.987 0.452 8.542 1.00 0.00 N ATOM 311 CA ARG A 23 -2.658 0.868 7.188 1.00 0.00 C ATOM 312 C ARG A 23 -1.167 1.136 7.063 1.00 0.00 C ATOM 313 O ARG A 23 -0.513 0.703 6.115 1.00 0.00 O ATOM 314 CB ARG A 23 -3.459 2.114 6.805 1.00 0.00 C ATOM 315 CG ARG A 23 -4.502 1.859 5.730 1.00 0.00 C ATOM 316 CD ARG A 23 -5.595 2.916 5.753 1.00 0.00 C ATOM 317 NE ARG A 23 -6.240 3.065 4.451 1.00 0.00 N ATOM 318 CZ ARG A 23 -7.082 2.173 3.934 1.00 0.00 C ATOM 319 NH1 ARG A 23 -7.384 1.069 4.606 1.00 0.00 N ATOM 320 NH2 ARG A 23 -7.625 2.386 2.743 1.00 0.00 N ATOM 0 H ARG A 23 -3.503 1.147 9.082 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.922 0.062 6.503 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.954 2.505 7.694 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.772 2.885 6.457 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.023 1.851 4.751 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.944 0.874 5.877 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.343 2.648 6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.169 3.872 6.058 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.033 3.902 3.906 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.970 0.901 5.523 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.030 0.389 4.205 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.397 3.233 2.223 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.270 1.702 2.347 1.00 0.00 H new ATOM 334 N GLU A 24 -0.649 1.863 8.038 1.00 0.00 N ATOM 335 CA GLU A 24 0.763 2.226 8.081 1.00 0.00 C ATOM 336 C GLU A 24 1.647 1.019 8.382 1.00 0.00 C ATOM 337 O GLU A 24 2.821 0.996 8.011 1.00 0.00 O ATOM 338 CB GLU A 24 0.994 3.311 9.136 1.00 0.00 C ATOM 339 CG GLU A 24 0.030 3.227 10.309 1.00 0.00 C ATOM 340 CD GLU A 24 0.545 3.941 11.544 1.00 0.00 C ATOM 341 OE1 GLU A 24 1.714 3.708 11.920 1.00 0.00 O ATOM 342 OE2 GLU A 24 -0.218 4.732 12.134 1.00 0.00 O ATOM 0 H GLU A 24 -1.193 2.220 8.824 1.00 0.00 H new ATOM 0 HA GLU A 24 1.036 2.606 7.097 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.015 3.234 9.508 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.899 4.290 8.667 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.928 3.658 10.018 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.152 2.180 10.550 1.00 0.00 H new ATOM 349 N ARG A 25 1.089 0.020 9.060 1.00 0.00 N ATOM 350 CA ARG A 25 1.846 -1.174 9.409 1.00 0.00 C ATOM 351 C ARG A 25 2.429 -1.830 8.165 1.00 0.00 C ATOM 352 O ARG A 25 3.618 -2.144 8.112 1.00 0.00 O ATOM 353 CB ARG A 25 0.958 -2.169 10.159 1.00 0.00 C ATOM 354 CG ARG A 25 1.694 -3.417 10.616 1.00 0.00 C ATOM 355 CD ARG A 25 0.832 -4.267 11.536 1.00 0.00 C ATOM 356 NE ARG A 25 1.142 -5.689 11.417 1.00 0.00 N ATOM 357 CZ ARG A 25 2.258 -6.246 11.880 1.00 0.00 C ATOM 358 NH1 ARG A 25 3.173 -5.506 12.492 1.00 0.00 N ATOM 359 NH2 ARG A 25 2.460 -7.548 11.731 1.00 0.00 N ATOM 0 H ARG A 25 0.119 0.015 9.377 1.00 0.00 H new ATOM 0 HA ARG A 25 2.668 -0.874 10.059 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.526 -1.674 11.028 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.130 -2.462 9.514 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.990 -4.005 9.747 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.609 -3.132 11.134 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.980 -3.949 12.568 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.220 -4.104 11.300 1.00 0.00 H new ATOM 0 HE ARG A 25 0.463 -6.291 10.951 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.023 -4.504 12.610 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.027 -5.939 12.845 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.760 -8.122 11.261 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.316 -7.975 12.086 1.00 0.00 H new ATOM 373 N CYS A 26 1.584 -2.028 7.162 1.00 0.00 N ATOM 374 CA CYS A 26 2.019 -2.641 5.909 1.00 0.00 C ATOM 375 C CYS A 26 2.918 -1.685 5.137 1.00 0.00 C ATOM 376 O CYS A 26 3.917 -2.094 4.545 1.00 0.00 O ATOM 377 CB CYS A 26 0.827 -3.056 5.030 1.00 0.00 C ATOM 378 SG CYS A 26 -0.809 -2.958 5.835 1.00 0.00 S ATOM 0 H CYS A 26 0.596 -1.775 7.189 1.00 0.00 H new ATOM 0 HA CYS A 26 2.577 -3.541 6.165 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.815 -2.424 4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.986 -4.080 4.691 1.00 0.00 H new ATOM 383 N ALA A 27 2.553 -0.408 5.145 1.00 0.00 N ATOM 384 CA ALA A 27 3.321 0.610 4.446 1.00 0.00 C ATOM 385 C ALA A 27 4.758 0.656 4.953 1.00 0.00 C ATOM 386 O ALA A 27 5.702 0.700 4.166 1.00 0.00 O ATOM 387 CB ALA A 27 2.658 1.970 4.598 1.00 0.00 C ATOM 0 H ALA A 27 1.728 -0.055 5.630 1.00 0.00 H new ATOM 0 HA ALA A 27 3.346 0.350 3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.244 2.722 4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.652 1.933 4.179 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.601 2.231 5.655 1.00 0.00 H new ATOM 393 N SER A 28 4.919 0.644 6.272 1.00 0.00 N ATOM 394 CA SER A 28 6.242 0.681 6.876 1.00 0.00 C ATOM 395 C SER A 28 6.978 -0.636 6.652 1.00 0.00 C ATOM 396 O SER A 28 8.203 -0.664 6.535 1.00 0.00 O ATOM 397 CB SER A 28 6.133 0.968 8.375 1.00 0.00 C ATOM 398 OG SER A 28 5.212 0.089 8.998 1.00 0.00 O ATOM 0 H SER A 28 4.150 0.609 6.941 1.00 0.00 H new ATOM 0 HA SER A 28 6.810 1.480 6.400 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.113 0.862 8.841 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.817 2.000 8.529 1.00 0.00 H new ATOM 0 HG SER A 28 4.298 0.404 8.836 1.00 0.00 H new ATOM 404 N LEU A 29 6.220 -1.727 6.605 1.00 0.00 N ATOM 405 CA LEU A 29 6.791 -3.056 6.409 1.00 0.00 C ATOM 406 C LEU A 29 7.331 -3.242 4.991 1.00 0.00 C ATOM 407 O LEU A 29 8.476 -3.652 4.807 1.00 0.00 O ATOM 408 CB LEU A 29 5.744 -4.130 6.712 1.00 0.00 C ATOM 409 CG LEU A 29 6.127 -5.114 7.818 1.00 0.00 C ATOM 410 CD1 LEU A 29 4.914 -5.914 8.265 1.00 0.00 C ATOM 411 CD2 LEU A 29 7.235 -6.043 7.343 1.00 0.00 C ATOM 0 H LEU A 29 5.205 -1.717 6.700 1.00 0.00 H new ATOM 0 HA LEU A 29 7.628 -3.157 7.099 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.812 -3.639 6.991 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.547 -4.692 5.799 1.00 0.00 H new ATOM 0 HG LEU A 29 6.496 -4.546 8.672 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.206 -6.609 9.052 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.150 -5.235 8.645 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.514 -6.472 7.418 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.496 -6.737 8.142 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.892 -6.603 6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.112 -5.455 7.073 1.00 0.00 H new ATOM 423 N SER A 30 6.499 -2.955 3.993 1.00 0.00 N ATOM 424 CA SER A 30 6.904 -3.113 2.601 1.00 0.00 C ATOM 425 C SER A 30 7.487 -1.821 2.035 1.00 0.00 C ATOM 426 O SER A 30 8.317 -1.849 1.127 1.00 0.00 O ATOM 427 CB SER A 30 5.716 -3.571 1.752 1.00 0.00 C ATOM 428 OG SER A 30 5.997 -4.799 1.104 1.00 0.00 O ATOM 0 H SER A 30 5.546 -2.614 4.122 1.00 0.00 H new ATOM 0 HA SER A 30 7.684 -3.874 2.567 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.835 -3.683 2.384 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.481 -2.809 1.009 1.00 0.00 H new ATOM 0 HG SER A 30 6.507 -4.627 0.285 1.00 0.00 H new ATOM 434 N GLY A 31 7.042 -0.692 2.570 1.00 0.00 N ATOM 435 CA GLY A 31 7.526 0.592 2.099 1.00 0.00 C ATOM 436 C GLY A 31 6.603 1.200 1.064 1.00 0.00 C ATOM 437 O GLY A 31 7.042 1.942 0.185 1.00 0.00 O ATOM 0 H GLY A 31 6.354 -0.642 3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.624 1.275 2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.521 0.470 1.671 1.00 0.00 H new ATOM 441 N CYS A 32 5.320 0.876 1.171 1.00 0.00 N ATOM 442 CA CYS A 32 4.316 1.378 0.244 1.00 0.00 C ATOM 443 C CYS A 32 3.931 2.814 0.575 1.00 0.00 C ATOM 444 O CYS A 32 4.498 3.431 1.476 1.00 0.00 O ATOM 445 CB CYS A 32 3.081 0.479 0.291 1.00 0.00 C ATOM 446 SG CYS A 32 3.244 -1.057 -0.675 1.00 0.00 S ATOM 0 H CYS A 32 4.949 0.263 1.897 1.00 0.00 H new ATOM 0 HA CYS A 32 4.738 1.367 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.871 0.222 1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.222 1.039 -0.079 1.00 0.00 H new ATOM 451 N LYS A 33 2.963 3.340 -0.166 1.00 0.00 N ATOM 452 CA LYS A 33 2.495 4.703 0.035 1.00 0.00 C ATOM 453 C LYS A 33 1.021 4.716 0.422 1.00 0.00 C ATOM 454 O LYS A 33 0.198 4.040 -0.197 1.00 0.00 O ATOM 455 CB LYS A 33 2.716 5.523 -1.236 1.00 0.00 C ATOM 456 CG LYS A 33 3.841 6.537 -1.117 1.00 0.00 C ATOM 457 CD LYS A 33 5.147 5.872 -0.709 1.00 0.00 C ATOM 458 CE LYS A 33 5.549 6.252 0.707 1.00 0.00 C ATOM 459 NZ LYS A 33 6.573 7.333 0.723 1.00 0.00 N ATOM 0 H LYS A 33 2.486 2.839 -0.915 1.00 0.00 H new ATOM 0 HA LYS A 33 3.065 5.149 0.850 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.934 4.846 -2.062 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.793 6.045 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.974 7.049 -2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.572 7.296 -0.382 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.043 4.789 -0.780 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.936 6.162 -1.402 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.668 6.579 1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.940 5.374 1.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.820 7.563 1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.424 7.013 0.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.191 8.180 0.255 1.00 0.00 H new ATOM 473 N ILE A 34 0.695 5.484 1.455 1.00 0.00 N ATOM 474 CA ILE A 34 -0.674 5.582 1.932 1.00 0.00 C ATOM 475 C ILE A 34 -1.289 6.933 1.578 1.00 0.00 C ATOM 476 O ILE A 34 -0.912 7.963 2.137 1.00 0.00 O ATOM 477 CB ILE A 34 -0.749 5.369 3.457 1.00 0.00 C ATOM 478 CG1 ILE A 34 -2.206 5.335 3.922 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.024 6.457 4.191 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.715 3.937 4.193 1.00 0.00 C ATOM 0 H ILE A 34 1.364 6.049 1.978 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.242 4.795 1.435 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.291 4.408 3.692 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.305 5.932 4.828 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.833 5.802 3.163 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.042 6.288 5.266 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.069 6.432 3.883 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.402 7.431 3.950 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.754 3.985 4.519 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.648 3.342 3.282 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.111 3.475 4.974 1.00 0.00 H new ATOM 492 N ILE A 35 -2.240 6.924 0.649 1.00 0.00 N ATOM 493 CA ILE A 35 -2.903 8.154 0.232 1.00 0.00 C ATOM 494 C ILE A 35 -4.306 8.254 0.847 1.00 0.00 C ATOM 495 O ILE A 35 -4.439 8.568 2.030 1.00 0.00 O ATOM 496 CB ILE A 35 -2.975 8.261 -1.310 1.00 0.00 C ATOM 497 CG1 ILE A 35 -1.566 8.241 -1.906 1.00 0.00 C ATOM 498 CG2 ILE A 35 -3.710 9.528 -1.726 1.00 0.00 C ATOM 499 CD1 ILE A 35 -0.900 6.884 -1.843 1.00 0.00 C ATOM 0 H ILE A 35 -2.567 6.083 0.173 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.307 8.990 0.597 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.529 7.404 -1.692 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.616 8.564 -2.946 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.947 8.965 -1.377 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.750 9.585 -2.814 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.724 9.508 -1.326 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.183 10.399 -1.336 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.095 6.946 -2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.817 6.567 -0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.497 6.160 -2.397 1.00 0.00 H new ATOM 511 N SER A 36 -5.348 7.987 0.052 1.00 0.00 N ATOM 512 CA SER A 36 -6.726 8.052 0.542 1.00 0.00 C ATOM 513 C SER A 36 -7.719 8.030 -0.617 1.00 0.00 C ATOM 514 O SER A 36 -8.720 8.748 -0.603 1.00 0.00 O ATOM 515 CB SER A 36 -6.943 9.315 1.385 1.00 0.00 C ATOM 516 OG SER A 36 -6.760 9.045 2.765 1.00 0.00 O ATOM 0 H SER A 36 -5.262 7.725 -0.930 1.00 0.00 H new ATOM 0 HA SER A 36 -6.897 7.175 1.166 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.247 10.092 1.068 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.949 9.700 1.217 1.00 0.00 H new ATOM 0 HG SER A 36 -5.802 8.998 2.965 1.00 0.00 H new ATOM 522 N ALA A 37 -7.438 7.205 -1.622 1.00 0.00 N ATOM 523 CA ALA A 37 -8.311 7.097 -2.786 1.00 0.00 C ATOM 524 C ALA A 37 -7.758 6.106 -3.802 1.00 0.00 C ATOM 525 O ALA A 37 -8.225 4.971 -3.897 1.00 0.00 O ATOM 526 CB ALA A 37 -8.507 8.462 -3.432 1.00 0.00 C ATOM 0 H ALA A 37 -6.615 6.603 -1.654 1.00 0.00 H new ATOM 0 HA ALA A 37 -9.278 6.726 -2.445 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -9.161 8.364 -4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -8.959 9.144 -2.712 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.542 8.857 -3.749 1.00 0.00 H new ATOM 532 N SER A 38 -6.762 6.544 -4.561 1.00 0.00 N ATOM 533 CA SER A 38 -6.143 5.699 -5.575 1.00 0.00 C ATOM 534 C SER A 38 -4.906 6.370 -6.166 1.00 0.00 C ATOM 535 O SER A 38 -3.890 5.718 -6.404 1.00 0.00 O ATOM 536 CB SER A 38 -7.148 5.383 -6.685 1.00 0.00 C ATOM 537 OG SER A 38 -7.624 4.053 -6.579 1.00 0.00 O ATOM 0 H SER A 38 -6.365 7.481 -4.494 1.00 0.00 H new ATOM 0 HA SER A 38 -5.833 4.769 -5.098 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.986 6.078 -6.630 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.678 5.528 -7.658 1.00 0.00 H new ATOM 0 HG SER A 38 -7.976 3.903 -5.677 1.00 0.00 H new ATOM 543 N THR A 39 -5.000 7.676 -6.400 1.00 0.00 N ATOM 544 CA THR A 39 -3.888 8.436 -6.964 1.00 0.00 C ATOM 545 C THR A 39 -2.608 8.209 -6.165 1.00 0.00 C ATOM 546 O THR A 39 -2.615 8.261 -4.935 1.00 0.00 O ATOM 547 CB THR A 39 -4.224 9.928 -6.995 1.00 0.00 C ATOM 548 OG1 THR A 39 -3.059 10.700 -7.231 1.00 0.00 O ATOM 549 CG2 THR A 39 -4.854 10.427 -5.713 1.00 0.00 C ATOM 0 H THR A 39 -5.834 8.230 -6.208 1.00 0.00 H new ATOM 0 HA THR A 39 -3.725 8.085 -7.983 1.00 0.00 H new ATOM 0 HB THR A 39 -4.945 10.044 -7.804 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.295 11.651 -7.249 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.067 11.492 -5.803 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.782 9.886 -5.529 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.168 10.263 -4.882 1.00 0.00 H new ATOM 557 N CYS A 40 -1.513 7.952 -6.871 1.00 0.00 N ATOM 558 CA CYS A 40 -0.227 7.712 -6.227 1.00 0.00 C ATOM 559 C CYS A 40 0.632 8.975 -6.226 1.00 0.00 C ATOM 560 O CYS A 40 0.668 9.709 -7.213 1.00 0.00 O ATOM 561 CB CYS A 40 0.514 6.578 -6.936 1.00 0.00 C ATOM 562 SG CYS A 40 0.157 4.923 -6.265 1.00 0.00 S ATOM 0 H CYS A 40 -1.490 7.904 -7.890 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.416 7.426 -5.192 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.253 6.593 -7.994 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.586 6.762 -6.870 1.00 0.00 H new ATOM 567 N PRO A 41 1.344 9.241 -5.115 1.00 0.00 N ATOM 568 CA PRO A 41 2.210 10.419 -4.996 1.00 0.00 C ATOM 569 C PRO A 41 3.388 10.365 -5.962 1.00 0.00 C ATOM 570 O PRO A 41 3.613 11.296 -6.735 1.00 0.00 O ATOM 571 CB PRO A 41 2.703 10.360 -3.547 1.00 0.00 C ATOM 572 CG PRO A 41 2.562 8.932 -3.152 1.00 0.00 C ATOM 573 CD PRO A 41 1.364 8.417 -3.894 1.00 0.00 C ATOM 0 HA PRO A 41 1.680 11.340 -5.239 1.00 0.00 H new ATOM 0 HB2 PRO A 41 3.738 10.691 -3.468 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.111 11.009 -2.902 1.00 0.00 H new ATOM 0 HG2 PRO A 41 3.456 8.365 -3.412 1.00 0.00 H new ATOM 0 HG3 PRO A 41 2.425 8.836 -2.075 1.00 0.00 H new ATOM 0 HD2 PRO A 41 1.459 7.356 -4.126 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.449 8.535 -3.313 1.00 0.00 H new ATOM 581 N SER A 42 4.135 9.267 -5.913 1.00 0.00 N ATOM 582 CA SER A 42 5.289 9.090 -6.786 1.00 0.00 C ATOM 583 C SER A 42 4.843 8.883 -8.230 1.00 0.00 C ATOM 584 O SER A 42 4.851 9.819 -9.030 1.00 0.00 O ATOM 585 CB SER A 42 6.134 7.903 -6.317 1.00 0.00 C ATOM 586 OG SER A 42 7.197 8.330 -5.485 1.00 0.00 O ATOM 0 H SER A 42 3.962 8.487 -5.279 1.00 0.00 H new ATOM 0 HA SER A 42 5.897 9.993 -6.739 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.505 7.197 -5.775 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.535 7.374 -7.182 1.00 0.00 H new ATOM 0 HG SER A 42 7.598 7.553 -5.042 1.00 0.00 H new ATOM 592 N ASP A 43 4.450 7.654 -8.558 1.00 0.00 N ATOM 593 CA ASP A 43 3.998 7.335 -9.909 1.00 0.00 C ATOM 594 C ASP A 43 3.670 5.851 -10.052 1.00 0.00 C ATOM 595 O ASP A 43 3.906 5.257 -11.105 1.00 0.00 O ATOM 596 CB ASP A 43 5.062 7.733 -10.937 1.00 0.00 C ATOM 597 CG ASP A 43 4.473 8.467 -12.124 1.00 0.00 C ATOM 598 OD1 ASP A 43 3.632 9.365 -11.909 1.00 0.00 O ATOM 599 OD2 ASP A 43 4.851 8.145 -13.270 1.00 0.00 O ATOM 0 H ASP A 43 4.436 6.867 -7.910 1.00 0.00 H new ATOM 0 HA ASP A 43 3.087 7.905 -10.094 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.809 8.365 -10.457 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.578 6.839 -11.286 1.00 0.00 H new ATOM 604 N TYR A 44 3.119 5.250 -8.999 1.00 0.00 N ATOM 605 CA TYR A 44 2.764 3.836 -9.042 1.00 0.00 C ATOM 606 C TYR A 44 1.269 3.663 -9.312 1.00 0.00 C ATOM 607 O TYR A 44 0.484 4.592 -9.122 1.00 0.00 O ATOM 608 CB TYR A 44 3.152 3.119 -7.741 1.00 0.00 C ATOM 609 CG TYR A 44 4.301 3.753 -6.984 1.00 0.00 C ATOM 610 CD1 TYR A 44 5.369 4.339 -7.653 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.318 3.756 -5.594 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.419 4.911 -6.958 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.363 4.325 -4.893 1.00 0.00 C ATOM 614 CZ TYR A 44 6.411 4.901 -5.578 1.00 0.00 C ATOM 615 OH TYR A 44 7.453 5.469 -4.883 1.00 0.00 O ATOM 0 H TYR A 44 2.911 5.715 -8.115 1.00 0.00 H new ATOM 0 HA TYR A 44 3.326 3.382 -9.858 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.280 3.085 -7.088 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.415 2.088 -7.976 1.00 0.00 H new ATOM 0 HD1 TYR A 44 5.379 4.348 -8.733 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.499 3.305 -5.053 1.00 0.00 H new ATOM 0 HE1 TYR A 44 7.241 5.363 -7.493 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.359 4.319 -3.813 1.00 0.00 H new ATOM 0 HH TYR A 44 7.292 5.378 -3.921 1.00 0.00 H new ATOM 625 N PRO A 45 0.856 2.472 -9.782 1.00 0.00 N ATOM 626 CA PRO A 45 -0.542 2.184 -10.102 1.00 0.00 C ATOM 627 C PRO A 45 -1.345 1.664 -8.911 1.00 0.00 C ATOM 628 O PRO A 45 -2.562 1.842 -8.851 1.00 0.00 O ATOM 629 CB PRO A 45 -0.410 1.100 -11.165 1.00 0.00 C ATOM 630 CG PRO A 45 0.814 0.340 -10.775 1.00 0.00 C ATOM 631 CD PRO A 45 1.726 1.315 -10.067 1.00 0.00 C ATOM 0 HA PRO A 45 -1.082 3.077 -10.416 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.288 0.455 -11.185 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.309 1.531 -12.161 1.00 0.00 H new ATOM 0 HG2 PRO A 45 0.559 -0.495 -10.122 1.00 0.00 H new ATOM 0 HG3 PRO A 45 1.304 -0.080 -11.653 1.00 0.00 H new ATOM 0 HD2 PRO A 45 2.135 0.887 -9.151 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.573 1.597 -10.693 1.00 0.00 H new ATOM 639 N LYS A 46 -0.666 1.016 -7.972 1.00 0.00 N ATOM 640 CA LYS A 46 -1.328 0.466 -6.792 1.00 0.00 C ATOM 641 C LYS A 46 -0.372 0.399 -5.617 1.00 0.00 C ATOM 642 O LYS A 46 0.834 0.207 -5.859 1.00 0.00 O ATOM 643 CB LYS A 46 -1.847 -0.933 -7.078 1.00 0.00 C ATOM 644 CG LYS A 46 -2.556 -1.573 -5.889 1.00 0.00 C ATOM 645 CD LYS A 46 -3.345 -2.811 -6.294 1.00 0.00 C ATOM 646 CE LYS A 46 -4.736 -2.812 -5.678 1.00 0.00 C ATOM 647 NZ LYS A 46 -5.157 -4.177 -5.260 1.00 0.00 N ATOM 648 OXT LYS A 46 -0.837 0.525 -4.466 1.00 0.00 O ATOM 0 H LYS A 46 0.341 0.858 -8.003 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.160 1.125 -6.544 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.535 -0.891 -7.922 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.013 -1.567 -7.378 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.821 -1.844 -5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.230 -0.846 -5.435 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.427 -2.852 -7.380 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.807 -3.705 -5.981 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.751 -2.147 -4.814 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.452 -2.416 -6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.110 -4.135 -4.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.167 -4.806 -6.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.488 -4.546 -4.554 1.00 0.00 H new