USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 9 GLN : amide:sc= -1.41 K(o=-4.9,f=-3) USER MOD Set 1.2: A 10 ASN : amide:sc= -4.76! C(o=-4.9!,f=-5!) USER MOD Set 1.3: A 24 GLN : amide:sc= 0.24 K(o=-4.9,f=-6.2) USER MOD Set 1.4: A 39 TYR OH : rot -12:sc= 1.02 USER MOD Set 1.5: A 43 SER OG : rot -160:sc= 0 USER MOD Single : A 8 SER OG : rot 98:sc= 1.22 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot -62:sc= 0.665 USER MOD Single : A 29 SER OG : rot -60:sc= 1.14 USER MOD Single : A 30 ASN : amide:sc= -0.284 X(o=-0.28,f=-0.0081) USER MOD Single : A 31 THR OG1 : rot -19:sc= -0.7! USER MOD Single : A 35 THR OG1 : rot -34:sc= 0.595 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -1.14! X(o=-1.1!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 1.970 -3.040 9.044 1.00 0.00 N ATOM 91 CA CYS A 7 1.708 -4.227 8.238 1.00 0.00 C ATOM 92 C CYS A 7 2.876 -4.537 7.326 1.00 0.00 C ATOM 93 O CYS A 7 3.755 -3.701 7.115 1.00 0.00 O ATOM 94 CB CYS A 7 0.456 -4.046 7.384 1.00 0.00 C ATOM 95 SG CYS A 7 -0.402 -5.612 7.011 1.00 0.00 S ATOM 0 HA CYS A 7 1.559 -5.055 8.931 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.233 -3.377 7.900 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.731 -3.560 6.448 1.00 0.00 H new ATOM 100 N SER A 8 2.865 -5.738 6.764 1.00 0.00 N ATOM 101 CA SER A 8 3.908 -6.149 5.841 1.00 0.00 C ATOM 102 C SER A 8 4.083 -5.085 4.770 1.00 0.00 C ATOM 103 O SER A 8 3.149 -4.340 4.472 1.00 0.00 O ATOM 104 CB SER A 8 3.560 -7.494 5.200 1.00 0.00 C ATOM 105 OG SER A 8 2.175 -7.576 4.909 1.00 0.00 O ATOM 0 H SER A 8 2.146 -6.442 6.932 1.00 0.00 H new ATOM 0 HA SER A 8 4.842 -6.266 6.390 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.136 -7.624 4.284 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.843 -8.305 5.872 1.00 0.00 H new ATOM 0 HG SER A 8 2.026 -7.362 3.964 1.00 0.00 H new ATOM 111 N GLN A 9 5.280 -5.000 4.211 1.00 0.00 N ATOM 112 CA GLN A 9 5.581 -4.004 3.189 1.00 0.00 C ATOM 113 C GLN A 9 4.414 -3.782 2.234 1.00 0.00 C ATOM 114 O GLN A 9 3.669 -4.705 1.909 1.00 0.00 O ATOM 115 CB GLN A 9 6.834 -4.402 2.406 1.00 0.00 C ATOM 116 CG GLN A 9 6.658 -5.660 1.571 1.00 0.00 C ATOM 117 CD GLN A 9 7.601 -5.709 0.384 1.00 0.00 C ATOM 118 OE1 GLN A 9 7.252 -5.287 -0.718 1.00 0.00 O ATOM 119 NE2 GLN A 9 8.803 -6.228 0.605 1.00 0.00 N ATOM 0 H GLN A 9 6.063 -5.610 4.447 1.00 0.00 H new ATOM 0 HA GLN A 9 5.762 -3.062 3.706 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.119 -3.579 1.751 1.00 0.00 H new ATOM 0 HB3 GLN A 9 7.656 -4.553 3.105 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.825 -6.535 2.199 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.629 -5.715 1.215 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.049 -6.566 1.535 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.480 -6.289 -0.156 1.00 0.00 H new ATOM 128 N ASN A 10 4.271 -2.532 1.813 1.00 0.00 N ATOM 129 CA ASN A 10 3.208 -2.115 0.904 1.00 0.00 C ATOM 130 C ASN A 10 1.845 -2.624 1.350 1.00 0.00 C ATOM 131 O ASN A 10 0.968 -2.868 0.523 1.00 0.00 O ATOM 132 CB ASN A 10 3.501 -2.567 -0.544 1.00 0.00 C ATOM 133 CG ASN A 10 3.742 -4.063 -0.656 1.00 0.00 C ATOM 134 OD1 ASN A 10 4.864 -4.499 -0.914 1.00 0.00 O ATOM 135 ND2 ASN A 10 2.694 -4.861 -0.467 1.00 0.00 N ATOM 0 H ASN A 10 4.892 -1.773 2.094 1.00 0.00 H new ATOM 0 HA ASN A 10 3.181 -1.026 0.929 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.663 -2.290 -1.183 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.376 -2.034 -0.916 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.805 -5.873 -0.534 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.780 -4.461 -0.255 1.00 0.00 H new ATOM 142 N GLU A 11 1.663 -2.763 2.658 1.00 0.00 N ATOM 143 CA GLU A 11 0.384 -3.222 3.187 1.00 0.00 C ATOM 144 C GLU A 11 -0.128 -2.287 4.260 1.00 0.00 C ATOM 145 O GLU A 11 0.642 -1.820 5.098 1.00 0.00 O ATOM 146 CB GLU A 11 0.496 -4.652 3.714 1.00 0.00 C ATOM 147 CG GLU A 11 -0.654 -5.543 3.272 1.00 0.00 C ATOM 148 CD GLU A 11 -0.270 -7.009 3.220 1.00 0.00 C ATOM 149 OE1 GLU A 11 0.869 -7.310 2.807 1.00 0.00 O ATOM 150 OE2 GLU A 11 -1.111 -7.856 3.589 1.00 0.00 O ATOM 0 H GLU A 11 2.374 -2.568 3.363 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.338 -3.219 2.371 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.436 -5.086 3.373 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.532 -4.630 4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.492 -5.415 3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.996 -5.226 2.287 1.00 0.00 H new ATOM 157 N TYR A 12 -1.435 -1.989 4.230 1.00 0.00 N ATOM 158 CA TYR A 12 -1.984 -1.075 5.238 1.00 0.00 C ATOM 159 C TYR A 12 -3.264 -1.605 5.876 1.00 0.00 C ATOM 160 O TYR A 12 -4.240 -1.913 5.196 1.00 0.00 O ATOM 161 CB TYR A 12 -2.198 0.325 4.648 1.00 0.00 C ATOM 162 CG TYR A 12 -3.448 0.485 3.813 1.00 0.00 C ATOM 163 CD1 TYR A 12 -3.475 0.085 2.485 1.00 0.00 C ATOM 164 CD2 TYR A 12 -4.594 1.051 4.353 1.00 0.00 C ATOM 165 CE1 TYR A 12 -4.612 0.243 1.717 1.00 0.00 C ATOM 166 CE2 TYR A 12 -5.734 1.213 3.592 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.738 0.808 2.275 1.00 0.00 C ATOM 168 OH TYR A 12 -6.873 0.968 1.512 1.00 0.00 O ATOM 0 H TYR A 12 -2.105 -2.349 3.551 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.245 -1.004 6.036 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.231 1.046 5.465 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.334 0.579 4.034 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.593 -0.357 2.045 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.594 1.370 5.385 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.618 -0.075 0.685 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.618 1.655 4.027 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.577 1.380 2.055 1.00 0.00 H new ATOM 178 N PHE A 13 -3.231 -1.698 7.206 1.00 0.00 N ATOM 179 CA PHE A 13 -4.357 -2.185 7.996 1.00 0.00 C ATOM 180 C PHE A 13 -5.382 -1.083 8.233 1.00 0.00 C ATOM 181 O PHE A 13 -5.124 -0.135 8.974 1.00 0.00 O ATOM 182 CB PHE A 13 -3.852 -2.702 9.346 1.00 0.00 C ATOM 183 CG PHE A 13 -4.878 -3.480 10.118 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.152 -4.799 9.794 1.00 0.00 C ATOM 185 CD2 PHE A 13 -5.566 -2.893 11.167 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.096 -5.518 10.503 1.00 0.00 C ATOM 187 CE2 PHE A 13 -6.510 -3.607 11.879 1.00 0.00 C ATOM 188 CZ PHE A 13 -6.775 -4.921 11.548 1.00 0.00 C ATOM 0 H PHE A 13 -2.419 -1.436 7.765 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.837 -2.991 7.441 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.980 -3.334 9.179 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.522 -1.856 9.948 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.623 -5.270 8.979 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.362 -1.866 11.431 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.303 -6.545 10.241 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.041 -3.138 12.694 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.512 -5.481 12.105 1.00 0.00 H new ATOM 198 N ASP A 14 -6.553 -1.221 7.624 1.00 0.00 N ATOM 199 CA ASP A 14 -7.615 -0.239 7.803 1.00 0.00 C ATOM 200 C ASP A 14 -8.282 -0.451 9.146 1.00 0.00 C ATOM 201 O ASP A 14 -9.174 -1.279 9.278 1.00 0.00 O ATOM 202 CB ASP A 14 -8.650 -0.353 6.683 1.00 0.00 C ATOM 203 CG ASP A 14 -8.247 0.413 5.440 1.00 0.00 C ATOM 204 OD1 ASP A 14 -8.313 1.660 5.462 1.00 0.00 O ATOM 205 OD2 ASP A 14 -7.868 -0.236 4.441 1.00 0.00 O ATOM 0 H ASP A 14 -6.791 -1.997 7.006 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.178 0.759 7.767 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.791 -1.403 6.429 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.610 0.020 7.040 1.00 0.00 H new ATOM 210 N SER A 15 -7.840 0.294 10.149 1.00 0.00 N ATOM 211 CA SER A 15 -8.398 0.169 11.490 1.00 0.00 C ATOM 212 C SER A 15 -9.921 0.212 11.457 1.00 0.00 C ATOM 213 O SER A 15 -10.585 -0.325 12.344 1.00 0.00 O ATOM 214 CB SER A 15 -7.859 1.274 12.400 1.00 0.00 C ATOM 215 OG SER A 15 -8.365 2.541 12.017 1.00 0.00 O ATOM 0 H SER A 15 -7.099 0.990 10.061 1.00 0.00 H new ATOM 0 HA SER A 15 -8.093 -0.798 11.891 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.135 1.066 13.434 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.770 1.286 12.358 1.00 0.00 H new ATOM 0 HG SER A 15 -8.007 3.230 12.615 1.00 0.00 H new ATOM 221 N LEU A 16 -10.470 0.838 10.424 1.00 0.00 N ATOM 222 CA LEU A 16 -11.917 0.930 10.277 1.00 0.00 C ATOM 223 C LEU A 16 -12.468 -0.332 9.619 1.00 0.00 C ATOM 224 O LEU A 16 -13.631 -0.688 9.807 1.00 0.00 O ATOM 225 CB LEU A 16 -12.294 2.160 9.450 1.00 0.00 C ATOM 226 CG LEU A 16 -13.792 2.466 9.390 1.00 0.00 C ATOM 227 CD1 LEU A 16 -14.038 3.962 9.507 1.00 0.00 C ATOM 228 CD2 LEU A 16 -14.396 1.925 8.102 1.00 0.00 C ATOM 0 H LEU A 16 -9.938 1.288 9.679 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.356 1.028 11.270 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.778 3.027 9.861 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.926 2.022 8.433 1.00 0.00 H new ATOM 0 HG LEU A 16 -14.277 1.972 10.232 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -15.109 4.159 9.462 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -13.642 4.323 10.456 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -13.539 4.478 8.686 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -15.462 2.152 8.077 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -13.906 2.390 7.247 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -14.254 0.845 8.059 1.00 0.00 H new ATOM 240 N LEU A 17 -11.621 -0.996 8.839 1.00 0.00 N ATOM 241 CA LEU A 17 -12.003 -2.210 8.135 1.00 0.00 C ATOM 242 C LEU A 17 -11.461 -3.465 8.818 1.00 0.00 C ATOM 243 O LEU A 17 -11.957 -4.566 8.580 1.00 0.00 O ATOM 244 CB LEU A 17 -11.476 -2.149 6.704 1.00 0.00 C ATOM 245 CG LEU A 17 -11.917 -0.921 5.907 1.00 0.00 C ATOM 246 CD1 LEU A 17 -11.276 -0.921 4.528 1.00 0.00 C ATOM 247 CD2 LEU A 17 -13.434 -0.877 5.793 1.00 0.00 C ATOM 0 H LEU A 17 -10.656 -0.708 8.679 1.00 0.00 H new ATOM 0 HA LEU A 17 -13.091 -2.270 8.143 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.387 -2.174 6.732 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.802 -3.044 6.174 1.00 0.00 H new ATOM 0 HG LEU A 17 -11.586 -0.028 6.438 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -11.602 -0.040 3.975 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -10.191 -0.904 4.631 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.575 -1.819 3.988 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -13.731 0.003 5.223 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -13.787 -1.774 5.285 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.873 -0.828 6.790 1.00 0.00 H new ATOM 259 N HIS A 18 -10.425 -3.309 9.644 1.00 0.00 N ATOM 260 CA HIS A 18 -9.822 -4.451 10.315 1.00 0.00 C ATOM 261 C HIS A 18 -9.277 -5.420 9.276 1.00 0.00 C ATOM 262 O HIS A 18 -9.567 -6.618 9.298 1.00 0.00 O ATOM 263 CB HIS A 18 -10.845 -5.156 11.194 1.00 0.00 C ATOM 264 CG HIS A 18 -10.859 -4.668 12.610 1.00 0.00 C ATOM 265 ND1 HIS A 18 -11.652 -3.625 13.039 1.00 0.00 N ATOM 266 CD2 HIS A 18 -10.170 -5.087 13.698 1.00 0.00 C ATOM 267 CE1 HIS A 18 -11.451 -3.423 14.329 1.00 0.00 C ATOM 268 NE2 HIS A 18 -10.557 -4.297 14.752 1.00 0.00 N ATOM 0 H HIS A 18 -9.993 -2.411 9.860 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.008 -4.098 10.948 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.837 -5.021 10.762 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.639 -6.226 11.190 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.451 -5.892 13.730 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -11.936 -2.671 14.934 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.210 -4.373 15.708 1.00 0.00 H new ATOM 277 N ALA A 19 -8.495 -4.878 8.360 1.00 0.00 N ATOM 278 CA ALA A 19 -7.909 -5.642 7.292 1.00 0.00 C ATOM 279 C ALA A 19 -6.720 -4.923 6.706 1.00 0.00 C ATOM 280 O ALA A 19 -6.743 -3.713 6.485 1.00 0.00 O ATOM 281 CB ALA A 19 -8.913 -5.874 6.179 1.00 0.00 C ATOM 0 H ALA A 19 -8.252 -3.888 8.343 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.595 -6.596 7.716 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.446 -6.454 5.383 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.771 -6.420 6.571 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.245 -4.914 5.782 1.00 0.00 H new ATOM 287 N CYS A 20 -5.708 -5.692 6.420 1.00 0.00 N ATOM 288 CA CYS A 20 -4.512 -5.167 5.803 1.00 0.00 C ATOM 289 C CYS A 20 -4.689 -5.166 4.287 1.00 0.00 C ATOM 290 O CYS A 20 -4.796 -6.219 3.658 1.00 0.00 O ATOM 291 CB CYS A 20 -3.288 -5.986 6.196 1.00 0.00 C ATOM 292 SG CYS A 20 -2.322 -5.270 7.562 1.00 0.00 S ATOM 0 H CYS A 20 -5.683 -6.695 6.604 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.352 -4.147 6.152 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.610 -6.988 6.479 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.641 -6.094 5.325 1.00 0.00 H new ATOM 297 N ILE A 21 -4.745 -3.975 3.722 1.00 0.00 N ATOM 298 CA ILE A 21 -4.936 -3.801 2.288 1.00 0.00 C ATOM 299 C ILE A 21 -3.634 -3.401 1.621 1.00 0.00 C ATOM 300 O ILE A 21 -2.865 -2.615 2.169 1.00 0.00 O ATOM 301 CB ILE A 21 -5.996 -2.711 2.005 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.391 -3.176 2.440 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.027 -2.324 0.527 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.445 -3.734 3.840 1.00 0.00 C ATOM 0 H ILE A 21 -4.660 -3.100 4.240 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.277 -4.754 1.883 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.712 -1.834 2.587 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.081 -2.335 2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.742 -3.937 1.743 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.784 -1.556 0.368 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.051 -1.939 0.231 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.268 -3.201 -0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.465 -4.040 4.071 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.782 -4.596 3.914 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.126 -2.970 4.549 1.00 0.00 H new ATOM 316 N PRO A 22 -3.365 -3.924 0.419 1.00 0.00 N ATOM 317 CA PRO A 22 -2.143 -3.592 -0.294 1.00 0.00 C ATOM 318 C PRO A 22 -2.174 -2.173 -0.863 1.00 0.00 C ATOM 319 O PRO A 22 -3.237 -1.565 -0.975 1.00 0.00 O ATOM 320 CB PRO A 22 -2.092 -4.631 -1.416 1.00 0.00 C ATOM 321 CG PRO A 22 -3.519 -4.978 -1.668 1.00 0.00 C ATOM 322 CD PRO A 22 -4.213 -4.874 -0.329 1.00 0.00 C ATOM 0 HA PRO A 22 -1.268 -3.614 0.356 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.618 -4.227 -2.310 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.517 -5.508 -1.119 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.965 -4.297 -2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.610 -5.984 -2.078 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.234 -4.507 -0.432 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.271 -5.841 0.170 1.00 0.00 H new ATOM 330 N CYS A 23 -1.001 -1.647 -1.212 1.00 0.00 N ATOM 331 CA CYS A 23 -0.901 -0.289 -1.762 1.00 0.00 C ATOM 332 C CYS A 23 -0.442 -0.306 -3.219 1.00 0.00 C ATOM 333 O CYS A 23 -0.667 0.654 -3.956 1.00 0.00 O ATOM 334 CB CYS A 23 0.060 0.564 -0.926 1.00 0.00 C ATOM 335 SG CYS A 23 -0.130 0.347 0.874 1.00 0.00 S ATOM 0 H CYS A 23 -0.109 -2.134 -1.126 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.897 0.151 -1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.084 0.318 -1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.094 1.614 -1.173 1.00 0.00 H new ATOM 340 N GLN A 24 0.198 -1.396 -3.631 1.00 0.00 N ATOM 341 CA GLN A 24 0.680 -1.519 -5.008 1.00 0.00 C ATOM 342 C GLN A 24 -0.467 -1.359 -5.991 1.00 0.00 C ATOM 343 O GLN A 24 -0.412 -0.541 -6.910 1.00 0.00 O ATOM 344 CB GLN A 24 1.371 -2.870 -5.236 1.00 0.00 C ATOM 345 CG GLN A 24 1.988 -3.474 -3.985 1.00 0.00 C ATOM 346 CD GLN A 24 3.042 -4.517 -4.299 1.00 0.00 C ATOM 347 OE1 GLN A 24 3.794 -4.385 -5.265 1.00 0.00 O ATOM 348 NE2 GLN A 24 3.105 -5.561 -3.480 1.00 0.00 N ATOM 0 H GLN A 24 0.395 -2.203 -3.039 1.00 0.00 H new ATOM 0 HA GLN A 24 1.408 -0.725 -5.174 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.645 -3.572 -5.645 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.150 -2.744 -5.988 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.435 -2.681 -3.386 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.203 -3.927 -3.380 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.462 -5.630 -2.691 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.796 -6.294 -3.640 1.00 0.00 H new ATOM 357 N LEU A 25 -1.504 -2.147 -5.781 1.00 0.00 N ATOM 358 CA LEU A 25 -2.685 -2.115 -6.632 1.00 0.00 C ATOM 359 C LEU A 25 -3.431 -0.785 -6.499 1.00 0.00 C ATOM 360 O LEU A 25 -4.337 -0.495 -7.281 1.00 0.00 O ATOM 361 CB LEU A 25 -3.621 -3.274 -6.285 1.00 0.00 C ATOM 362 CG LEU A 25 -4.507 -3.757 -7.436 1.00 0.00 C ATOM 363 CD1 LEU A 25 -3.829 -4.889 -8.191 1.00 0.00 C ATOM 364 CD2 LEU A 25 -5.864 -4.203 -6.912 1.00 0.00 C ATOM 0 H LEU A 25 -1.555 -2.825 -5.021 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.354 -2.218 -7.665 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.021 -4.113 -5.932 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.261 -2.969 -5.457 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.660 -2.927 -8.125 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.473 -5.220 -9.006 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.881 -4.538 -8.598 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.647 -5.722 -7.512 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.481 -4.543 -7.744 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.730 -5.019 -6.202 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.355 -3.367 -6.414 1.00 0.00 H new ATOM 376 N ARG A 26 -3.054 0.016 -5.504 1.00 0.00 N ATOM 377 CA ARG A 26 -3.697 1.306 -5.280 1.00 0.00 C ATOM 378 C ARG A 26 -2.766 2.468 -5.605 1.00 0.00 C ATOM 379 O ARG A 26 -3.155 3.634 -5.536 1.00 0.00 O ATOM 380 CB ARG A 26 -4.180 1.416 -3.836 1.00 0.00 C ATOM 381 CG ARG A 26 -4.851 0.153 -3.319 1.00 0.00 C ATOM 382 CD ARG A 26 -6.111 -0.169 -4.107 1.00 0.00 C ATOM 383 NE ARG A 26 -7.098 0.904 -4.009 1.00 0.00 N ATOM 384 CZ ARG A 26 -7.938 1.049 -2.986 1.00 0.00 C ATOM 385 NH1 ARG A 26 -7.916 0.192 -1.972 1.00 0.00 N ATOM 386 NH2 ARG A 26 -8.804 2.052 -2.977 1.00 0.00 N ATOM 0 H ARG A 26 -2.309 -0.206 -4.843 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.552 1.364 -5.953 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.331 1.654 -3.195 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.881 2.247 -3.759 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.155 -0.683 -3.385 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.101 0.277 -2.265 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.854 -0.333 -5.154 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.545 -1.098 -3.736 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.146 1.582 -4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.253 -0.583 -1.974 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.562 0.309 -1.191 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.827 2.713 -3.754 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.448 2.163 -2.193 1.00 0.00 H new ATOM 400 N CYS A 27 -1.544 2.134 -5.964 1.00 0.00 N ATOM 401 CA CYS A 27 -0.532 3.137 -6.318 1.00 0.00 C ATOM 402 C CYS A 27 -1.049 4.022 -7.462 1.00 0.00 C ATOM 403 O CYS A 27 -2.110 3.756 -8.027 1.00 0.00 O ATOM 404 CB CYS A 27 0.788 2.445 -6.724 1.00 0.00 C ATOM 405 SG CYS A 27 2.243 3.540 -6.853 1.00 0.00 S ATOM 0 H CYS A 27 -1.215 1.170 -6.022 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.338 3.766 -5.449 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.007 1.663 -5.996 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.639 1.953 -7.685 1.00 0.00 H new ATOM 410 N SER A 28 -0.287 5.056 -7.813 1.00 0.00 N ATOM 411 CA SER A 28 -0.644 5.955 -8.893 1.00 0.00 C ATOM 412 C SER A 28 -1.933 6.728 -8.620 1.00 0.00 C ATOM 413 O SER A 28 -2.866 6.711 -9.424 1.00 0.00 O ATOM 414 CB SER A 28 -0.734 5.149 -10.170 1.00 0.00 C ATOM 415 OG SER A 28 -2.045 4.657 -10.390 1.00 0.00 O ATOM 0 H SER A 28 0.593 5.289 -7.353 1.00 0.00 H new ATOM 0 HA SER A 28 0.130 6.717 -8.987 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.432 5.770 -11.014 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.035 4.314 -10.123 1.00 0.00 H new ATOM 0 HG SER A 28 -2.295 4.055 -9.659 1.00 0.00 H new ATOM 421 N SER A 29 -1.959 7.437 -7.495 1.00 0.00 N ATOM 422 CA SER A 29 -3.106 8.254 -7.126 1.00 0.00 C ATOM 423 C SER A 29 -4.355 7.422 -6.891 1.00 0.00 C ATOM 424 O SER A 29 -4.468 6.284 -7.347 1.00 0.00 O ATOM 425 CB SER A 29 -3.370 9.294 -8.215 1.00 0.00 C ATOM 426 OG SER A 29 -4.231 8.784 -9.219 1.00 0.00 O ATOM 0 H SER A 29 -1.193 7.461 -6.821 1.00 0.00 H new ATOM 0 HA SER A 29 -2.866 8.751 -6.186 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.815 10.184 -7.770 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.425 9.600 -8.665 1.00 0.00 H new ATOM 0 HG SER A 29 -3.820 7.997 -9.634 1.00 0.00 H new ATOM 432 N ASN A 30 -5.287 8.033 -6.172 1.00 0.00 N ATOM 433 CA ASN A 30 -6.576 7.421 -5.832 1.00 0.00 C ATOM 434 C ASN A 30 -6.484 6.580 -4.561 1.00 0.00 C ATOM 435 O ASN A 30 -7.392 5.806 -4.257 1.00 0.00 O ATOM 436 CB ASN A 30 -7.108 6.566 -6.991 1.00 0.00 C ATOM 437 CG ASN A 30 -8.564 6.856 -7.306 1.00 0.00 C ATOM 438 OD1 ASN A 30 -8.965 6.875 -8.470 1.00 0.00 O ATOM 439 ND2 ASN A 30 -9.363 7.083 -6.271 1.00 0.00 N ATOM 0 H ASN A 30 -5.174 8.977 -5.802 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.276 8.237 -5.650 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.504 6.748 -7.880 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.997 5.511 -6.741 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.351 7.283 -6.424 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.989 7.057 -5.323 1.00 0.00 H new ATOM 446 N THR A 31 -5.395 6.746 -3.814 1.00 0.00 N ATOM 447 CA THR A 31 -5.192 6.012 -2.582 1.00 0.00 C ATOM 448 C THR A 31 -3.999 6.571 -1.802 1.00 0.00 C ATOM 449 O THR A 31 -2.930 5.962 -1.786 1.00 0.00 O ATOM 450 CB THR A 31 -4.969 4.530 -2.884 1.00 0.00 C ATOM 451 OG1 THR A 31 -6.105 3.971 -3.516 1.00 0.00 O ATOM 452 CG2 THR A 31 -4.675 3.696 -1.655 1.00 0.00 C ATOM 0 H THR A 31 -4.639 7.389 -4.049 1.00 0.00 H new ATOM 0 HA THR A 31 -6.086 6.123 -1.968 1.00 0.00 H new ATOM 0 HB THR A 31 -4.095 4.503 -3.535 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.885 4.541 -3.351 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.528 2.656 -1.947 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.772 4.068 -1.171 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.513 3.763 -0.961 1.00 0.00 H new ATOM 460 N PRO A 32 -4.152 7.745 -1.148 1.00 0.00 N ATOM 461 CA PRO A 32 -3.068 8.368 -0.378 1.00 0.00 C ATOM 462 C PRO A 32 -2.303 7.357 0.477 1.00 0.00 C ATOM 463 O PRO A 32 -2.755 6.971 1.555 1.00 0.00 O ATOM 464 CB PRO A 32 -3.788 9.399 0.513 1.00 0.00 C ATOM 465 CG PRO A 32 -5.252 9.192 0.281 1.00 0.00 C ATOM 466 CD PRO A 32 -5.367 8.570 -1.098 1.00 0.00 C ATOM 0 HA PRO A 32 -2.317 8.812 -1.031 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.535 9.252 1.563 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.491 10.415 0.252 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.680 8.539 1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.793 10.137 0.330 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -6.273 7.973 -1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.385 9.322 -1.887 1.00 0.00 H new ATOM 474 N PRO A 33 -1.128 6.910 -0.004 1.00 0.00 N ATOM 475 CA PRO A 33 -0.295 5.943 0.698 1.00 0.00 C ATOM 476 C PRO A 33 0.718 6.594 1.612 1.00 0.00 C ATOM 477 O PRO A 33 1.900 6.668 1.295 1.00 0.00 O ATOM 478 CB PRO A 33 0.402 5.224 -0.453 1.00 0.00 C ATOM 479 CG PRO A 33 0.550 6.260 -1.523 1.00 0.00 C ATOM 480 CD PRO A 33 -0.513 7.310 -1.283 1.00 0.00 C ATOM 0 HA PRO A 33 -0.873 5.294 1.356 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.372 4.833 -0.145 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.187 4.376 -0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.544 6.706 -1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.432 5.813 -2.510 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.081 8.309 -1.223 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.246 7.328 -2.090 1.00 0.00 H new ATOM 488 N LEU A 34 0.259 7.060 2.760 1.00 0.00 N ATOM 489 CA LEU A 34 1.173 7.693 3.703 1.00 0.00 C ATOM 490 C LEU A 34 2.225 6.700 4.187 1.00 0.00 C ATOM 491 O LEU A 34 3.403 7.042 4.281 1.00 0.00 O ATOM 492 CB LEU A 34 0.452 8.382 4.885 1.00 0.00 C ATOM 493 CG LEU A 34 -0.725 7.639 5.544 1.00 0.00 C ATOM 494 CD1 LEU A 34 -0.266 6.334 6.178 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.373 8.530 6.594 1.00 0.00 C ATOM 0 H LEU A 34 -0.715 7.016 3.060 1.00 0.00 H new ATOM 0 HA LEU A 34 1.677 8.492 3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.194 8.584 5.657 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.085 9.347 4.536 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.455 7.399 4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.119 5.832 6.635 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.167 5.690 5.412 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.483 6.544 6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.205 8.000 7.057 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.638 8.788 7.356 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.741 9.441 6.121 1.00 0.00 H new ATOM 507 N THR A 35 1.818 5.465 4.458 1.00 0.00 N ATOM 508 CA THR A 35 2.753 4.444 4.884 1.00 0.00 C ATOM 509 C THR A 35 3.237 3.634 3.681 1.00 0.00 C ATOM 510 O THR A 35 3.990 2.672 3.839 1.00 0.00 O ATOM 511 CB THR A 35 2.099 3.518 5.910 1.00 0.00 C ATOM 512 OG1 THR A 35 3.033 2.573 6.401 1.00 0.00 O ATOM 513 CG2 THR A 35 0.918 2.751 5.356 1.00 0.00 C ATOM 0 H THR A 35 0.849 5.153 4.389 1.00 0.00 H new ATOM 0 HA THR A 35 3.610 4.932 5.348 1.00 0.00 H new ATOM 0 HB THR A 35 1.745 4.173 6.706 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.655 2.326 5.685 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.501 2.113 6.135 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.157 3.452 5.014 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.245 2.134 4.519 1.00 0.00 H new ATOM 521 N CYS A 36 2.797 4.016 2.473 1.00 0.00 N ATOM 522 CA CYS A 36 3.194 3.295 1.268 1.00 0.00 C ATOM 523 C CYS A 36 3.755 4.222 0.184 1.00 0.00 C ATOM 524 O CYS A 36 4.215 3.751 -0.855 1.00 0.00 O ATOM 525 CB CYS A 36 2.007 2.505 0.715 1.00 0.00 C ATOM 526 SG CYS A 36 1.642 0.978 1.639 1.00 0.00 S ATOM 0 H CYS A 36 2.176 4.809 2.311 1.00 0.00 H new ATOM 0 HA CYS A 36 3.994 2.612 1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.123 3.143 0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.206 2.249 -0.326 1.00 0.00 H new ATOM 531 N GLN A 37 3.717 5.532 0.417 1.00 0.00 N ATOM 532 CA GLN A 37 4.218 6.496 -0.558 1.00 0.00 C ATOM 533 C GLN A 37 5.626 6.138 -1.016 1.00 0.00 C ATOM 534 O GLN A 37 6.014 6.428 -2.147 1.00 0.00 O ATOM 535 CB GLN A 37 4.201 7.908 0.032 1.00 0.00 C ATOM 536 CG GLN A 37 3.436 8.912 -0.815 1.00 0.00 C ATOM 537 CD GLN A 37 3.782 10.347 -0.470 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.893 10.810 -0.731 1.00 0.00 O ATOM 539 NE2 GLN A 37 2.830 11.061 0.120 1.00 0.00 N ATOM 0 H GLN A 37 3.345 5.949 1.270 1.00 0.00 H new ATOM 0 HA GLN A 37 3.560 6.465 -1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.757 7.872 1.027 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.227 8.255 0.153 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.652 8.733 -1.868 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.366 8.757 -0.678 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.923 10.637 0.318 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.005 12.033 0.375 1.00 0.00 H new ATOM 548 N ARG A 38 6.384 5.509 -0.133 1.00 0.00 N ATOM 549 CA ARG A 38 7.749 5.111 -0.453 1.00 0.00 C ATOM 550 C ARG A 38 7.754 3.929 -1.417 1.00 0.00 C ATOM 551 O ARG A 38 8.530 3.895 -2.369 1.00 0.00 O ATOM 552 CB ARG A 38 8.532 4.774 0.825 1.00 0.00 C ATOM 553 CG ARG A 38 8.155 3.445 1.467 1.00 0.00 C ATOM 554 CD ARG A 38 6.837 3.538 2.220 1.00 0.00 C ATOM 555 NE ARG A 38 6.832 2.686 3.407 1.00 0.00 N ATOM 556 CZ ARG A 38 7.514 2.957 4.518 1.00 0.00 C ATOM 557 NH1 ARG A 38 8.256 4.055 4.599 1.00 0.00 N ATOM 558 NH2 ARG A 38 7.454 2.127 5.551 1.00 0.00 N ATOM 0 H ARG A 38 6.080 5.263 0.809 1.00 0.00 H new ATOM 0 HA ARG A 38 8.242 5.951 -0.942 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.596 4.760 0.590 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.376 5.571 1.552 1.00 0.00 H new ATOM 0 HG2 ARG A 38 8.081 2.677 0.697 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.944 3.135 2.152 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.658 4.572 2.514 1.00 0.00 H new ATOM 0 HD3 ARG A 38 6.019 3.248 1.560 1.00 0.00 H new ATOM 0 HE ARG A 38 6.273 1.833 3.383 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.306 4.696 3.807 1.00 0.00 H new ATOM 0 HH12 ARG A 38 8.776 4.257 5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 38 6.886 1.282 5.494 1.00 0.00 H new ATOM 0 HH22 ARG A 38 7.976 2.334 6.402 1.00 0.00 H new ATOM 572 N TYR A 39 6.874 2.964 -1.170 1.00 0.00 N ATOM 573 CA TYR A 39 6.778 1.786 -2.016 1.00 0.00 C ATOM 574 C TYR A 39 6.041 2.104 -3.307 1.00 0.00 C ATOM 575 O TYR A 39 6.454 1.687 -4.389 1.00 0.00 O ATOM 576 CB TYR A 39 6.072 0.651 -1.272 1.00 0.00 C ATOM 577 CG TYR A 39 6.126 -0.668 -2.005 1.00 0.00 C ATOM 578 CD1 TYR A 39 5.260 -0.934 -3.057 1.00 0.00 C ATOM 579 CD2 TYR A 39 7.054 -1.641 -1.655 1.00 0.00 C ATOM 580 CE1 TYR A 39 5.314 -2.134 -3.739 1.00 0.00 C ATOM 581 CE2 TYR A 39 7.116 -2.842 -2.334 1.00 0.00 C ATOM 582 CZ TYR A 39 6.244 -3.085 -3.375 1.00 0.00 C ATOM 583 OH TYR A 39 6.303 -4.281 -4.054 1.00 0.00 O ATOM 0 H TYR A 39 6.218 2.977 -0.389 1.00 0.00 H new ATOM 0 HA TYR A 39 7.789 1.467 -2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.528 0.531 -0.289 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.030 0.926 -1.109 1.00 0.00 H new ATOM 0 HD1 TYR A 39 4.532 -0.191 -3.347 1.00 0.00 H new ATOM 0 HD2 TYR A 39 7.737 -1.455 -0.840 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.631 -2.327 -4.553 1.00 0.00 H new ATOM 0 HE2 TYR A 39 7.844 -3.588 -2.051 1.00 0.00 H new ATOM 0 HH TYR A 39 5.510 -4.374 -4.622 1.00 0.00 H new ATOM 593 N CYS A 40 4.956 2.856 -3.190 1.00 0.00 N ATOM 594 CA CYS A 40 4.169 3.240 -4.359 1.00 0.00 C ATOM 595 C CYS A 40 5.058 3.965 -5.362 1.00 0.00 C ATOM 596 O CYS A 40 5.069 3.635 -6.547 1.00 0.00 O ATOM 597 CB CYS A 40 2.977 4.117 -3.943 1.00 0.00 C ATOM 598 SG CYS A 40 2.042 4.859 -5.322 1.00 0.00 S ATOM 0 H CYS A 40 4.600 3.212 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 40 3.771 2.342 -4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.294 3.514 -3.345 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.342 4.918 -3.300 1.00 0.00 H new ATOM 603 N ASN A 41 5.822 4.937 -4.879 1.00 0.00 N ATOM 604 CA ASN A 41 6.723 5.679 -5.745 1.00 0.00 C ATOM 605 C ASN A 41 7.858 4.785 -6.229 1.00 0.00 C ATOM 606 O ASN A 41 8.522 5.082 -7.222 1.00 0.00 O ATOM 607 CB ASN A 41 7.259 6.931 -5.027 1.00 0.00 C ATOM 608 CG ASN A 41 8.731 6.840 -4.659 1.00 0.00 C ATOM 609 OD1 ASN A 41 9.532 7.693 -5.040 1.00 0.00 O ATOM 610 ND2 ASN A 41 9.093 5.801 -3.913 1.00 0.00 N ATOM 0 H ASN A 41 5.835 5.226 -3.901 1.00 0.00 H new ATOM 0 HA ASN A 41 6.167 6.013 -6.621 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.107 7.800 -5.667 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.676 7.097 -4.121 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.068 5.688 -3.635 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.396 5.117 -3.619 1.00 0.00 H new ATOM 617 N ALA A 42 8.054 3.682 -5.527 1.00 0.00 N ATOM 618 CA ALA A 42 9.088 2.720 -5.881 1.00 0.00 C ATOM 619 C ALA A 42 8.458 1.418 -6.348 1.00 0.00 C ATOM 620 O ALA A 42 9.049 0.345 -6.231 1.00 0.00 O ATOM 621 CB ALA A 42 10.022 2.479 -4.706 1.00 0.00 C ATOM 0 H ALA A 42 7.508 3.428 -4.704 1.00 0.00 H new ATOM 0 HA ALA A 42 9.678 3.130 -6.701 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.787 1.757 -4.992 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.497 3.418 -4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.452 2.089 -3.862 1.00 0.00 H new ATOM 627 N SER A 43 7.250 1.533 -6.883 1.00 0.00 N ATOM 628 CA SER A 43 6.513 0.386 -7.383 1.00 0.00 C ATOM 629 C SER A 43 5.803 0.730 -8.689 1.00 0.00 C ATOM 630 O SER A 43 5.773 -0.076 -9.620 1.00 0.00 O ATOM 631 CB SER A 43 5.497 -0.090 -6.342 1.00 0.00 C ATOM 632 OG SER A 43 4.864 -1.287 -6.757 1.00 0.00 O ATOM 0 H SER A 43 6.757 2.421 -6.981 1.00 0.00 H new ATOM 0 HA SER A 43 7.223 -0.418 -7.575 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.998 -0.252 -5.388 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.747 0.684 -6.181 1.00 0.00 H new ATOM 0 HG SER A 43 4.025 -1.401 -6.264 1.00 0.00 H new ATOM 638 N VAL A 44 5.233 1.933 -8.754 1.00 0.00 N ATOM 639 CA VAL A 44 4.524 2.379 -9.951 1.00 0.00 C ATOM 640 C VAL A 44 3.433 1.390 -10.341 1.00 0.00 C ATOM 641 O VAL A 44 3.384 0.909 -11.474 1.00 0.00 O ATOM 642 CB VAL A 44 5.488 2.570 -11.138 1.00 0.00 C ATOM 643 CG1 VAL A 44 4.768 3.213 -12.313 1.00 0.00 C ATOM 644 CG2 VAL A 44 6.693 3.400 -10.722 1.00 0.00 C ATOM 0 H VAL A 44 5.249 2.613 -7.994 1.00 0.00 H new ATOM 0 HA VAL A 44 4.068 3.339 -9.712 1.00 0.00 H new ATOM 0 HB VAL A 44 5.844 1.589 -11.453 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.465 3.340 -13.141 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.943 2.574 -12.628 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.380 4.186 -12.013 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.361 3.523 -11.574 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.359 4.379 -10.378 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.223 2.893 -9.916 1.00 0.00 H new