USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 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 37 ASN : amide:sc= -2.61! C(o=-1.6!,f=-5.3!) USER MOD Set 1.2: A 38 SER OG : rot 75:sc= 1.06 USER MOD Set 2.1: A 17 GLN : amide:sc= -0.864 K(o=-1.9,f=-4.5!) USER MOD Set 2.2: A 18 HIS : no HD1:sc= -0.987 K(o=-1.9,f=-0.47) USER MOD Set 3.1: A 11 THR OG1 : rot 140:sc= 0 USER MOD Set 3.2: A 15 TYR OH : rot -124:sc= 0.0603 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 1.14 K(o=1.1,f=-0.2) USER MOD Single : A 13 MET CE :methyl 154:sc= -0.0269 (180deg=-0.798) USER MOD Single : A 16 GLN : amide:sc= -0.179 X(o=-0.18,f=-0.016) USER MOD Single : A 19 GLN : amide:sc= -2.26 K(o=-2.3,f=-0.0038) USER MOD Single : A 20 SER OG : rot 35:sc= 0.247 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.634 X(o=-0.63,f=-0.63) USER MOD Single : A 33 TYR OH : rot 180:sc= -0.0225 USER MOD Single : A 42 GLN : amide:sc= 0.411 K(o=0.41,f=-0.74) USER MOD Single : A 44 HIS : no HE2:sc= -7! C(o=-7!,f=-6.6!) USER MOD Single : A 45 SER OG : rot 34:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 9.803 0.770 1.805 1.00 0.00 N ATOM 53 CA VAL A 4 10.175 1.700 2.898 1.00 0.00 C ATOM 54 C VAL A 4 9.302 2.948 2.862 1.00 0.00 C ATOM 55 O VAL A 4 9.441 3.833 3.684 1.00 0.00 O ATOM 56 CB VAL A 4 11.635 2.117 2.687 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.554 1.027 3.237 1.00 0.00 C ATOM 58 CG2 VAL A 4 11.896 2.286 1.190 1.00 0.00 C ATOM 0 HA VAL A 4 10.038 1.204 3.859 1.00 0.00 H new ATOM 0 HB VAL A 4 11.829 3.057 3.204 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.594 1.319 3.089 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.363 0.893 4.302 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.362 0.091 2.713 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.933 2.583 1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.707 1.342 0.679 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.234 3.054 0.790 1.00 0.00 H new ATOM 68 N ILE A 5 8.417 2.997 1.909 1.00 0.00 N ATOM 69 CA ILE A 5 7.528 4.170 1.794 1.00 0.00 C ATOM 70 C ILE A 5 6.194 3.935 2.502 1.00 0.00 C ATOM 71 O ILE A 5 6.009 2.943 3.179 1.00 0.00 O ATOM 72 CB ILE A 5 7.262 4.405 0.319 1.00 0.00 C ATOM 73 CG1 ILE A 5 6.966 3.080 -0.363 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.521 5.018 -0.314 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.951 3.311 -1.486 1.00 0.00 C ATOM 0 H ILE A 5 8.275 2.272 1.206 1.00 0.00 H new ATOM 0 HA ILE A 5 8.011 5.029 2.261 1.00 0.00 H new ATOM 0 HB ILE A 5 6.410 5.074 0.200 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.883 2.652 -0.767 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.572 2.365 0.359 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.346 5.193 -1.376 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.751 5.964 0.177 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.360 4.333 -0.193 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.734 2.364 -1.980 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.032 3.721 -1.067 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.364 4.012 -2.211 1.00 0.00 H new ATOM 87 N CYS A 6 5.285 4.861 2.325 1.00 0.00 N ATOM 88 CA CYS A 6 3.955 4.729 2.968 1.00 0.00 C ATOM 89 C CYS A 6 2.891 5.387 2.099 1.00 0.00 C ATOM 90 O CYS A 6 2.852 6.593 1.983 1.00 0.00 O ATOM 91 CB CYS A 6 4.000 5.458 4.317 1.00 0.00 C ATOM 92 SG CYS A 6 4.043 4.445 5.815 1.00 0.00 S ATOM 0 H CYS A 6 5.413 5.701 1.761 1.00 0.00 H new ATOM 0 HA CYS A 6 3.714 3.674 3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.879 6.102 4.322 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.128 6.109 4.376 1.00 0.00 H new ATOM 97 N ARG A 7 2.037 4.593 1.515 1.00 0.00 N ATOM 98 CA ARG A 7 0.986 5.180 0.656 1.00 0.00 C ATOM 99 C ARG A 7 -0.271 5.529 1.440 1.00 0.00 C ATOM 100 O ARG A 7 -0.906 4.670 2.020 1.00 0.00 O ATOM 101 CB ARG A 7 0.626 4.149 -0.417 1.00 0.00 C ATOM 102 CG ARG A 7 -0.308 4.798 -1.455 1.00 0.00 C ATOM 103 CD ARG A 7 -0.246 3.999 -2.761 1.00 0.00 C ATOM 104 NE ARG A 7 -0.793 2.636 -2.518 1.00 0.00 N ATOM 105 CZ ARG A 7 -1.256 1.946 -3.522 1.00 0.00 C ATOM 106 NH1 ARG A 7 -2.446 2.223 -3.985 1.00 0.00 N ATOM 107 NH2 ARG A 7 -0.515 1.000 -4.032 1.00 0.00 N ATOM 0 H ARG A 7 2.025 3.576 1.597 1.00 0.00 H new ATOM 0 HA ARG A 7 1.371 6.103 0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.530 3.783 -0.903 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.138 3.288 0.039 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.330 4.821 -1.077 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.011 5.831 -1.633 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.820 4.503 -3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.783 3.935 -3.115 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.805 2.246 -1.576 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.997 2.969 -3.561 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.824 1.693 -4.770 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.409 0.811 -3.644 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.860 0.449 -4.818 1.00 0.00 H new ATOM 121 N ASP A 8 -0.606 6.801 1.432 1.00 0.00 N ATOM 122 CA ASP A 8 -1.821 7.256 2.164 1.00 0.00 C ATOM 123 C ASP A 8 -2.925 7.629 1.173 1.00 0.00 C ATOM 124 O ASP A 8 -2.747 8.500 0.332 1.00 0.00 O ATOM 125 CB ASP A 8 -1.448 8.482 3.001 1.00 0.00 C ATOM 126 CG ASP A 8 -2.516 8.710 4.071 1.00 0.00 C ATOM 127 OD1 ASP A 8 -3.562 9.208 3.692 1.00 0.00 O ATOM 128 OD2 ASP A 8 -2.226 8.371 5.208 1.00 0.00 O ATOM 0 H ASP A 8 -0.089 7.536 0.950 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.187 6.455 2.806 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.475 8.334 3.469 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.364 9.361 2.362 1.00 0.00 H new ATOM 133 N GLU A 9 -4.049 6.960 1.293 1.00 0.00 N ATOM 134 CA GLU A 9 -5.185 7.240 0.378 1.00 0.00 C ATOM 135 C GLU A 9 -6.095 8.357 0.893 1.00 0.00 C ATOM 136 O GLU A 9 -7.054 8.719 0.240 1.00 0.00 O ATOM 137 CB GLU A 9 -6.008 5.951 0.257 1.00 0.00 C ATOM 138 CG GLU A 9 -6.654 5.637 1.610 1.00 0.00 C ATOM 139 CD GLU A 9 -7.239 4.222 1.577 1.00 0.00 C ATOM 140 OE1 GLU A 9 -6.457 3.309 1.782 1.00 0.00 O ATOM 141 OE2 GLU A 9 -8.434 4.137 1.347 1.00 0.00 O ATOM 0 H GLU A 9 -4.221 6.233 1.988 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.783 7.568 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.776 6.066 -0.508 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.369 5.125 -0.055 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.914 5.718 2.406 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.438 6.362 1.828 1.00 0.00 H new ATOM 148 N LYS A 10 -5.790 8.887 2.042 1.00 0.00 N ATOM 149 CA LYS A 10 -6.649 9.975 2.578 1.00 0.00 C ATOM 150 C LYS A 10 -6.237 11.294 1.966 1.00 0.00 C ATOM 151 O LYS A 10 -6.954 12.274 2.035 1.00 0.00 O ATOM 152 CB LYS A 10 -6.445 10.056 4.101 1.00 0.00 C ATOM 153 CG LYS A 10 -7.795 9.937 4.815 1.00 0.00 C ATOM 154 CD LYS A 10 -8.211 8.461 4.842 1.00 0.00 C ATOM 155 CE LYS A 10 -9.639 8.341 5.391 1.00 0.00 C ATOM 156 NZ LYS A 10 -9.653 7.542 6.649 1.00 0.00 N ATOM 0 H LYS A 10 -4.997 8.620 2.625 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.693 9.770 2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.778 9.259 4.430 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.967 11.000 4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.721 10.327 5.830 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.549 10.532 4.299 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.159 8.039 3.838 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.522 7.889 5.464 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.046 9.334 5.580 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.282 7.870 4.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.628 7.472 7.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.285 6.588 6.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.056 8.007 7.363 1.00 0.00 H new ATOM 170 N THR A 11 -5.080 11.283 1.374 1.00 0.00 N ATOM 171 CA THR A 11 -4.557 12.505 0.730 1.00 0.00 C ATOM 172 C THR A 11 -4.122 12.169 -0.672 1.00 0.00 C ATOM 173 O THR A 11 -4.127 13.003 -1.539 1.00 0.00 O ATOM 174 CB THR A 11 -3.347 12.996 1.524 1.00 0.00 C ATOM 175 OG1 THR A 11 -2.231 12.754 0.692 1.00 0.00 O ATOM 176 CG2 THR A 11 -3.111 12.110 2.750 1.00 0.00 C ATOM 0 H THR A 11 -4.470 10.468 1.310 1.00 0.00 H new ATOM 0 HA THR A 11 -5.326 13.277 0.704 1.00 0.00 H new ATOM 0 HB THR A 11 -3.495 14.034 1.822 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.607 13.507 0.754 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.245 12.476 3.302 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.990 12.138 3.394 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.929 11.085 2.428 1.00 0.00 H new ATOM 184 N GLN A 12 -3.757 10.918 -0.851 1.00 0.00 N ATOM 185 CA GLN A 12 -3.301 10.427 -2.185 1.00 0.00 C ATOM 186 C GLN A 12 -1.825 10.754 -2.394 1.00 0.00 C ATOM 187 O GLN A 12 -1.378 10.998 -3.495 1.00 0.00 O ATOM 188 CB GLN A 12 -4.221 11.047 -3.323 1.00 0.00 C ATOM 189 CG GLN A 12 -3.549 12.239 -4.065 1.00 0.00 C ATOM 190 CD GLN A 12 -4.639 13.186 -4.587 1.00 0.00 C ATOM 191 OE1 GLN A 12 -4.877 13.279 -5.776 1.00 0.00 O ATOM 192 NE2 GLN A 12 -5.320 13.905 -3.736 1.00 0.00 N ATOM 0 H GLN A 12 -3.758 10.211 -0.116 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.397 9.342 -2.232 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.469 10.270 -4.046 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.159 11.383 -2.881 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.879 12.772 -3.390 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.942 11.872 -4.893 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.126 13.833 -2.737 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.046 14.539 -4.070 1.00 0.00 H new ATOM 201 N MET A 13 -1.082 10.701 -1.314 1.00 0.00 N ATOM 202 CA MET A 13 0.370 11.006 -1.411 1.00 0.00 C ATOM 203 C MET A 13 1.193 10.002 -0.620 1.00 0.00 C ATOM 204 O MET A 13 0.808 9.578 0.454 1.00 0.00 O ATOM 205 CB MET A 13 0.607 12.412 -0.839 1.00 0.00 C ATOM 206 CG MET A 13 2.097 12.755 -0.934 1.00 0.00 C ATOM 207 SD MET A 13 2.539 14.375 -1.611 1.00 0.00 S ATOM 208 CE MET A 13 1.429 15.359 -0.575 1.00 0.00 C ATOM 0 H MET A 13 -1.419 10.462 -0.381 1.00 0.00 H new ATOM 0 HA MET A 13 0.676 10.952 -2.456 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.018 13.145 -1.390 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.278 12.454 0.199 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.524 12.680 0.066 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.580 11.992 -1.545 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.828 16.368 -0.471 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.444 15.404 -1.039 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.346 14.898 0.409 1.00 0.00 H new ATOM 218 N ILE A 14 2.315 9.634 -1.175 1.00 0.00 N ATOM 219 CA ILE A 14 3.188 8.664 -0.490 1.00 0.00 C ATOM 220 C ILE A 14 4.277 9.368 0.311 1.00 0.00 C ATOM 221 O ILE A 14 4.635 10.494 0.020 1.00 0.00 O ATOM 222 CB ILE A 14 3.847 7.797 -1.557 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.766 7.141 -2.422 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.673 6.698 -0.855 1.00 0.00 C ATOM 225 CD1 ILE A 14 3.396 6.453 -3.619 1.00 0.00 C ATOM 0 H ILE A 14 2.658 9.969 -2.075 1.00 0.00 H new ATOM 0 HA ILE A 14 2.590 8.069 0.200 1.00 0.00 H new ATOM 0 HB ILE A 14 4.492 8.408 -2.188 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.207 6.416 -1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.054 7.894 -2.760 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.152 6.068 -1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.436 7.160 -0.229 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.015 6.089 -0.235 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.617 5.991 -4.225 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.935 7.187 -4.219 1.00 0.00 H new ATOM 0 HD13 ILE A 14 4.090 5.686 -3.274 1.00 0.00 H new ATOM 237 N TYR A 15 4.787 8.684 1.308 1.00 0.00 N ATOM 238 CA TYR A 15 5.857 9.285 2.152 1.00 0.00 C ATOM 239 C TYR A 15 6.997 8.294 2.364 1.00 0.00 C ATOM 240 O TYR A 15 6.864 7.121 2.080 1.00 0.00 O ATOM 241 CB TYR A 15 5.253 9.633 3.518 1.00 0.00 C ATOM 242 CG TYR A 15 4.006 10.496 3.319 1.00 0.00 C ATOM 243 CD1 TYR A 15 4.122 11.816 2.938 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.747 9.973 3.539 1.00 0.00 C ATOM 245 CE1 TYR A 15 3.000 12.601 2.780 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.625 10.760 3.380 1.00 0.00 C ATOM 247 CZ TYR A 15 1.743 12.080 3.002 1.00 0.00 C ATOM 248 OH TYR A 15 0.622 12.869 2.856 1.00 0.00 O ATOM 0 H TYR A 15 4.507 7.739 1.570 1.00 0.00 H new ATOM 0 HA TYR A 15 6.249 10.172 1.655 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.995 8.721 4.057 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.984 10.166 4.126 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.100 12.238 2.762 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.640 8.941 3.838 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.106 13.633 2.480 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.646 10.338 3.553 1.00 0.00 H new ATOM 0 HH TYR A 15 0.100 12.852 3.685 1.00 0.00 H new ATOM 258 N GLN A 16 8.099 8.784 2.859 1.00 0.00 N ATOM 259 CA GLN A 16 9.254 7.891 3.097 1.00 0.00 C ATOM 260 C GLN A 16 9.146 7.208 4.448 1.00 0.00 C ATOM 261 O GLN A 16 8.122 7.260 5.100 1.00 0.00 O ATOM 262 CB GLN A 16 10.525 8.744 3.089 1.00 0.00 C ATOM 263 CG GLN A 16 10.731 9.339 1.697 1.00 0.00 C ATOM 264 CD GLN A 16 12.186 9.789 1.556 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.467 10.938 1.277 1.00 0.00 O ATOM 266 NE2 GLN A 16 13.138 8.918 1.746 1.00 0.00 N ATOM 0 H GLN A 16 8.245 9.763 3.107 1.00 0.00 H new ATOM 0 HA GLN A 16 9.277 7.128 2.319 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.446 9.541 3.829 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.386 8.136 3.367 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.490 8.600 0.933 1.00 0.00 H new ATOM 0 HG3 GLN A 16 10.060 10.184 1.546 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.907 7.953 1.980 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.114 9.202 1.660 1.00 0.00 H new ATOM 275 N GLN A 17 10.210 6.578 4.836 1.00 0.00 N ATOM 276 CA GLN A 17 10.212 5.877 6.142 1.00 0.00 C ATOM 277 C GLN A 17 10.410 6.869 7.286 1.00 0.00 C ATOM 278 O GLN A 17 11.103 7.855 7.136 1.00 0.00 O ATOM 279 CB GLN A 17 11.373 4.868 6.153 1.00 0.00 C ATOM 280 CG GLN A 17 11.209 3.934 7.357 1.00 0.00 C ATOM 281 CD GLN A 17 12.469 3.078 7.511 1.00 0.00 C ATOM 282 OE1 GLN A 17 13.472 3.520 8.035 1.00 0.00 O ATOM 283 NE2 GLN A 17 12.458 1.848 7.070 1.00 0.00 N ATOM 0 H GLN A 17 11.079 6.517 4.306 1.00 0.00 H new ATOM 0 HA GLN A 17 9.256 5.372 6.277 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.380 4.292 5.228 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.327 5.392 6.210 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.039 4.516 8.263 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.336 3.295 7.220 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.619 1.472 6.629 1.00 0.00 H new ATOM 0 HE22 GLN A 17 13.289 1.264 7.167 1.00 0.00 H new ATOM 292 N HIS A 18 9.787 6.596 8.407 1.00 0.00 N ATOM 293 CA HIS A 18 9.929 7.513 9.571 1.00 0.00 C ATOM 294 C HIS A 18 9.543 8.937 9.195 1.00 0.00 C ATOM 295 O HIS A 18 9.979 9.887 9.815 1.00 0.00 O ATOM 296 CB HIS A 18 11.391 7.497 10.051 1.00 0.00 C ATOM 297 CG HIS A 18 11.783 6.067 10.430 1.00 0.00 C ATOM 298 ND1 HIS A 18 12.915 5.570 10.262 1.00 0.00 N ATOM 299 CD2 HIS A 18 11.027 5.069 11.020 1.00 0.00 C ATOM 300 CE1 HIS A 18 12.965 4.373 10.676 1.00 0.00 C ATOM 301 NE2 HIS A 18 11.800 3.961 11.181 1.00 0.00 N ATOM 0 H HIS A 18 9.191 5.783 8.562 1.00 0.00 H new ATOM 0 HA HIS A 18 9.264 7.171 10.364 1.00 0.00 H new ATOM 0 HB2 HIS A 18 12.048 7.870 9.265 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.512 8.159 10.909 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.989 5.156 11.307 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.850 3.756 10.626 1.00 0.00 H new ATOM 0 HE2 HIS A 18 11.554 3.056 11.581 1.00 0.00 H new ATOM 309 N GLN A 19 8.727 9.056 8.181 1.00 0.00 N ATOM 310 CA GLN A 19 8.290 10.405 7.741 1.00 0.00 C ATOM 311 C GLN A 19 6.936 10.739 8.364 1.00 0.00 C ATOM 312 O GLN A 19 5.996 9.979 8.246 1.00 0.00 O ATOM 313 CB GLN A 19 8.160 10.389 6.205 1.00 0.00 C ATOM 314 CG GLN A 19 7.820 11.797 5.702 1.00 0.00 C ATOM 315 CD GLN A 19 8.449 12.003 4.322 1.00 0.00 C ATOM 316 OE1 GLN A 19 9.626 12.276 4.200 1.00 0.00 O ATOM 317 NE2 GLN A 19 7.701 11.881 3.261 1.00 0.00 N ATOM 0 H GLN A 19 8.347 8.277 7.642 1.00 0.00 H new ATOM 0 HA GLN A 19 9.015 11.156 8.054 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.092 10.046 5.755 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.383 9.687 5.903 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.739 11.925 5.645 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.193 12.546 6.401 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.712 11.652 3.358 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.105 12.015 2.334 1.00 0.00 H new ATOM 326 N SER A 20 6.860 11.869 9.017 1.00 0.00 N ATOM 327 CA SER A 20 5.572 12.259 9.655 1.00 0.00 C ATOM 328 C SER A 20 4.720 13.160 8.765 1.00 0.00 C ATOM 329 O SER A 20 5.216 14.080 8.146 1.00 0.00 O ATOM 330 CB SER A 20 5.898 13.026 10.942 1.00 0.00 C ATOM 331 OG SER A 20 6.741 14.085 10.511 1.00 0.00 O ATOM 0 H SER A 20 7.627 12.532 9.135 1.00 0.00 H new ATOM 0 HA SER A 20 5.002 11.349 9.844 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.995 13.405 11.420 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.400 12.388 11.670 1.00 0.00 H new ATOM 0 HG SER A 20 6.462 14.384 9.620 1.00 0.00 H new ATOM 337 N TRP A 21 3.440 12.871 8.726 1.00 0.00 N ATOM 338 CA TRP A 21 2.522 13.695 7.890 1.00 0.00 C ATOM 339 C TRP A 21 1.126 13.757 8.517 1.00 0.00 C ATOM 340 O TRP A 21 0.532 12.744 8.831 1.00 0.00 O ATOM 341 CB TRP A 21 2.443 13.094 6.468 1.00 0.00 C ATOM 342 CG TRP A 21 1.546 11.842 6.426 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.252 11.865 6.109 1.00 0.00 C ATOM 344 CD2 TRP A 21 1.979 10.598 6.541 1.00 0.00 C ATOM 345 NE1 TRP A 21 -0.078 10.563 6.017 1.00 0.00 N ATOM 346 CE2 TRP A 21 0.962 9.694 6.274 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.242 10.121 6.873 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.202 8.335 6.328 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.475 8.757 6.931 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.456 7.868 6.658 1.00 0.00 C ATOM 0 H TRP A 21 2.998 12.105 9.234 1.00 0.00 H new ATOM 0 HA TRP A 21 2.913 14.711 7.833 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.055 13.843 5.778 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.445 12.835 6.126 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.383 12.726 5.961 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.017 10.246 5.778 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.042 10.815 7.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.406 7.638 6.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.456 8.389 7.190 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.641 6.805 6.703 1.00 0.00 H new ATOM 361 N LEU A 22 0.632 14.964 8.681 1.00 0.00 N ATOM 362 CA LEU A 22 -0.719 15.148 9.287 1.00 0.00 C ATOM 363 C LEU A 22 -1.838 14.894 8.281 1.00 0.00 C ATOM 364 O LEU A 22 -1.619 14.863 7.086 1.00 0.00 O ATOM 365 CB LEU A 22 -0.823 16.613 9.761 1.00 0.00 C ATOM 366 CG LEU A 22 -0.089 16.800 11.102 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.893 16.150 12.239 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.306 16.160 11.026 1.00 0.00 C ATOM 0 H LEU A 22 1.110 15.827 8.420 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.832 14.437 10.105 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.394 17.276 9.009 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.871 16.892 9.871 1.00 0.00 H new ATOM 0 HG LEU A 22 0.013 17.867 11.302 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.365 16.288 13.183 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.876 16.616 12.302 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.008 15.085 12.040 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.821 16.295 11.977 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.207 15.095 10.815 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.881 16.635 10.231 1.00 0.00 H new ATOM 380 N ARG A 23 -3.026 14.723 8.804 1.00 0.00 N ATOM 381 CA ARG A 23 -4.200 14.468 7.930 1.00 0.00 C ATOM 382 C ARG A 23 -5.458 15.139 8.530 1.00 0.00 C ATOM 383 O ARG A 23 -5.494 15.433 9.709 1.00 0.00 O ATOM 384 CB ARG A 23 -4.412 12.936 7.880 1.00 0.00 C ATOM 385 CG ARG A 23 -3.789 12.357 6.598 1.00 0.00 C ATOM 386 CD ARG A 23 -3.270 10.947 6.887 1.00 0.00 C ATOM 387 NE ARG A 23 -4.280 10.211 7.701 1.00 0.00 N ATOM 388 CZ ARG A 23 -4.638 9.006 7.346 1.00 0.00 C ATOM 389 NH1 ARG A 23 -3.758 8.043 7.398 1.00 0.00 N ATOM 390 NH2 ARG A 23 -5.863 8.802 6.957 1.00 0.00 N ATOM 0 H ARG A 23 -3.229 14.750 9.803 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.031 14.874 6.933 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.960 12.470 8.756 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.477 12.707 7.911 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.530 12.329 5.799 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.974 12.995 6.254 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.082 10.417 5.953 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.321 10.998 7.422 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.688 10.645 8.529 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.807 8.237 7.712 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.021 7.096 7.124 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.526 9.577 6.933 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.160 7.867 6.676 1.00 0.00 H new ATOM 404 N PRO A 24 -6.478 15.372 7.697 1.00 0.00 N ATOM 405 CA PRO A 24 -7.718 16.004 8.163 1.00 0.00 C ATOM 406 C PRO A 24 -8.315 15.291 9.379 1.00 0.00 C ATOM 407 O PRO A 24 -7.849 14.244 9.784 1.00 0.00 O ATOM 408 CB PRO A 24 -8.694 15.895 6.969 1.00 0.00 C ATOM 409 CG PRO A 24 -7.905 15.264 5.779 1.00 0.00 C ATOM 410 CD PRO A 24 -6.463 15.019 6.263 1.00 0.00 C ATOM 0 HA PRO A 24 -7.531 17.031 8.477 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.553 15.277 7.231 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.079 16.878 6.697 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.368 14.329 5.464 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.913 15.930 4.917 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.168 13.980 6.115 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.752 15.634 5.712 1.00 0.00 H new ATOM 418 N VAL A 25 -9.343 15.887 9.935 1.00 0.00 N ATOM 419 CA VAL A 25 -10.005 15.287 11.121 1.00 0.00 C ATOM 420 C VAL A 25 -11.058 14.264 10.703 1.00 0.00 C ATOM 421 O VAL A 25 -11.308 14.072 9.530 1.00 0.00 O ATOM 422 CB VAL A 25 -10.703 16.417 11.898 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.815 17.668 11.879 1.00 0.00 C ATOM 424 CG2 VAL A 25 -12.035 16.739 11.233 1.00 0.00 C ATOM 0 H VAL A 25 -9.748 16.766 9.612 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.255 14.784 11.731 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.873 16.101 12.927 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.306 18.471 12.429 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.857 17.441 12.347 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.650 17.982 10.848 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.532 17.539 11.782 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.861 17.057 10.205 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.667 15.851 11.236 1.00 0.00 H new ATOM 434 N LEU A 26 -11.654 13.626 11.675 1.00 0.00 N ATOM 435 CA LEU A 26 -12.692 12.615 11.356 1.00 0.00 C ATOM 436 C LEU A 26 -14.074 13.249 11.359 1.00 0.00 C ATOM 437 O LEU A 26 -14.716 13.356 10.333 1.00 0.00 O ATOM 438 CB LEU A 26 -12.649 11.511 12.428 1.00 0.00 C ATOM 439 CG LEU A 26 -11.194 11.204 12.774 1.00 0.00 C ATOM 440 CD1 LEU A 26 -11.142 9.989 13.700 1.00 0.00 C ATOM 441 CD2 LEU A 26 -10.424 10.891 11.489 1.00 0.00 C ATOM 0 H LEU A 26 -11.466 13.763 12.668 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.496 12.202 10.367 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.187 11.832 13.320 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.146 10.612 12.062 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.746 12.065 13.270 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.105 9.766 13.950 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.697 10.204 14.613 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.587 9.130 13.198 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.384 10.671 11.732 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.872 10.027 10.998 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.466 11.751 10.821 1.00 0.00 H new ATOM 453 N ARG A 27 -14.506 13.661 12.516 1.00 0.00 N ATOM 454 CA ARG A 27 -15.844 14.292 12.617 1.00 0.00 C ATOM 455 C ARG A 27 -15.850 15.371 13.684 1.00 0.00 C ATOM 456 O ARG A 27 -16.748 16.189 13.740 1.00 0.00 O ATOM 457 CB ARG A 27 -16.860 13.216 13.015 1.00 0.00 C ATOM 458 CG ARG A 27 -16.926 12.160 11.921 1.00 0.00 C ATOM 459 CD ARG A 27 -18.244 11.398 12.047 1.00 0.00 C ATOM 460 NE ARG A 27 -18.280 10.312 11.032 1.00 0.00 N ATOM 461 CZ ARG A 27 -18.421 9.077 11.421 1.00 0.00 C ATOM 462 NH1 ARG A 27 -17.771 8.671 12.477 1.00 0.00 N ATOM 463 NH2 ARG A 27 -19.212 8.289 10.745 1.00 0.00 N ATOM 0 H ARG A 27 -13.990 13.587 13.393 1.00 0.00 H new ATOM 0 HA ARG A 27 -16.097 14.740 11.656 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.571 12.759 13.961 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.842 13.664 13.164 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.854 12.629 10.940 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -16.084 11.473 12.009 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.341 10.979 13.049 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -19.085 12.076 11.902 1.00 0.00 H new ATOM 0 HE ARG A 27 -18.195 10.532 10.040 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -17.165 9.317 12.983 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -17.869 7.707 12.797 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -19.707 8.643 9.927 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -19.335 7.319 11.035 1.00 0.00 H new ATOM 477 N SER A 28 -14.851 15.356 14.516 1.00 0.00 N ATOM 478 CA SER A 28 -14.785 16.369 15.581 1.00 0.00 C ATOM 479 C SER A 28 -13.985 17.582 15.124 1.00 0.00 C ATOM 480 O SER A 28 -14.385 18.288 14.219 1.00 0.00 O ATOM 481 CB SER A 28 -14.093 15.735 16.793 1.00 0.00 C ATOM 482 OG SER A 28 -15.071 14.854 17.327 1.00 0.00 O ATOM 0 H SER A 28 -14.083 14.685 14.499 1.00 0.00 H new ATOM 0 HA SER A 28 -15.793 16.700 15.833 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.190 15.199 16.501 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.795 16.489 17.522 1.00 0.00 H new ATOM 0 HG SER A 28 -14.706 14.399 18.115 1.00 0.00 H new ATOM 488 N ASN A 29 -12.870 17.801 15.755 1.00 0.00 N ATOM 489 CA ASN A 29 -12.033 18.957 15.376 1.00 0.00 C ATOM 490 C ASN A 29 -10.563 18.667 15.653 1.00 0.00 C ATOM 491 O ASN A 29 -9.776 19.575 15.837 1.00 0.00 O ATOM 492 CB ASN A 29 -12.471 20.154 16.225 1.00 0.00 C ATOM 493 CG ASN A 29 -13.746 20.752 15.630 1.00 0.00 C ATOM 494 OD1 ASN A 29 -14.816 20.652 16.199 1.00 0.00 O ATOM 495 ND2 ASN A 29 -13.678 21.376 14.487 1.00 0.00 N ATOM 0 H ASN A 29 -12.506 17.228 16.516 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.153 19.162 14.312 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.648 19.840 17.254 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.681 20.905 16.252 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -14.520 21.777 14.074 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.783 21.463 14.006 1.00 0.00 H new ATOM 502 N ARG A 30 -10.222 17.403 15.669 1.00 0.00 N ATOM 503 CA ARG A 30 -8.812 17.023 15.932 1.00 0.00 C ATOM 504 C ARG A 30 -8.114 16.578 14.655 1.00 0.00 C ATOM 505 O ARG A 30 -8.744 16.134 13.728 1.00 0.00 O ATOM 506 CB ARG A 30 -8.809 15.868 16.915 1.00 0.00 C ATOM 507 CG ARG A 30 -9.810 14.831 16.481 1.00 0.00 C ATOM 508 CD ARG A 30 -9.243 13.477 16.856 1.00 0.00 C ATOM 509 NE ARG A 30 -10.318 12.443 16.764 1.00 0.00 N ATOM 510 CZ ARG A 30 -10.484 11.600 17.752 1.00 0.00 C ATOM 511 NH1 ARG A 30 -10.450 12.048 18.976 1.00 0.00 N ATOM 512 NH2 ARG A 30 -10.677 10.336 17.479 1.00 0.00 N ATOM 0 H ARG A 30 -10.861 16.624 15.511 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.281 17.888 16.331 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.814 15.427 16.970 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.053 16.228 17.915 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.770 14.995 16.970 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.985 14.891 15.407 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.418 13.220 16.191 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.839 13.508 17.868 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.917 12.394 15.940 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.296 13.041 19.152 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.577 11.406 19.758 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.696 10.021 16.509 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.808 9.665 18.236 1.00 0.00 H new ATOM 526 N VAL A 31 -6.820 16.687 14.645 1.00 0.00 N ATOM 527 CA VAL A 31 -6.055 16.276 13.435 1.00 0.00 C ATOM 528 C VAL A 31 -5.442 14.903 13.623 1.00 0.00 C ATOM 529 O VAL A 31 -5.047 14.543 14.715 1.00 0.00 O ATOM 530 CB VAL A 31 -4.918 17.286 13.214 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.497 18.702 13.182 1.00 0.00 C ATOM 532 CG2 VAL A 31 -3.914 17.179 14.365 1.00 0.00 C ATOM 0 H VAL A 31 -6.257 17.041 15.418 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.733 16.247 12.582 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.418 17.072 12.269 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.693 19.421 13.025 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.218 18.782 12.369 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.993 18.914 14.129 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.106 17.894 14.211 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.416 17.397 15.308 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.504 16.170 14.397 1.00 0.00 H new ATOM 542 N GLU A 32 -5.367 14.153 12.553 1.00 0.00 N ATOM 543 CA GLU A 32 -4.780 12.802 12.664 1.00 0.00 C ATOM 544 C GLU A 32 -3.306 12.855 12.338 1.00 0.00 C ATOM 545 O GLU A 32 -2.917 13.183 11.233 1.00 0.00 O ATOM 546 CB GLU A 32 -5.480 11.864 11.672 1.00 0.00 C ATOM 547 CG GLU A 32 -4.764 10.510 11.664 1.00 0.00 C ATOM 548 CD GLU A 32 -5.779 9.407 11.355 1.00 0.00 C ATOM 549 OE1 GLU A 32 -6.690 9.706 10.599 1.00 0.00 O ATOM 550 OE2 GLU A 32 -5.587 8.328 11.892 1.00 0.00 O ATOM 0 H GLU A 32 -5.685 14.421 11.622 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.913 12.435 13.682 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -6.525 11.734 11.952 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.470 12.300 10.673 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.970 10.509 10.918 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.294 10.328 12.630 1.00 0.00 H new ATOM 557 N TYR A 33 -2.514 12.540 13.305 1.00 0.00 N ATOM 558 CA TYR A 33 -1.067 12.558 13.099 1.00 0.00 C ATOM 559 C TYR A 33 -0.608 11.181 12.736 1.00 0.00 C ATOM 560 O TYR A 33 -0.988 10.220 13.375 1.00 0.00 O ATOM 561 CB TYR A 33 -0.420 12.985 14.438 1.00 0.00 C ATOM 562 CG TYR A 33 1.098 13.189 14.284 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.945 12.113 14.071 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.647 14.457 14.373 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.300 12.304 13.943 1.00 0.00 C ATOM 566 CE2 TYR A 33 3.004 14.642 14.245 1.00 0.00 C ATOM 567 CZ TYR A 33 3.843 13.568 14.029 1.00 0.00 C ATOM 568 OH TYR A 33 5.203 13.758 13.900 1.00 0.00 O ATOM 0 H TYR A 33 -2.816 12.268 14.240 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.790 13.245 12.300 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.880 13.909 14.789 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.612 12.226 15.196 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.537 11.115 14.005 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.004 15.308 14.544 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.946 11.455 13.773 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.417 15.638 14.314 1.00 0.00 H new ATOM 0 HH TYR A 33 5.410 14.712 13.986 1.00 0.00 H new ATOM 578 N CYS A 34 0.187 11.079 11.711 1.00 0.00 N ATOM 579 CA CYS A 34 0.652 9.735 11.336 1.00 0.00 C ATOM 580 C CYS A 34 2.008 9.747 10.688 1.00 0.00 C ATOM 581 O CYS A 34 2.340 10.622 9.918 1.00 0.00 O ATOM 582 CB CYS A 34 -0.366 9.098 10.376 1.00 0.00 C ATOM 583 SG CYS A 34 -0.387 7.287 10.279 1.00 0.00 S ATOM 0 H CYS A 34 0.524 11.850 11.135 1.00 0.00 H new ATOM 0 HA CYS A 34 0.739 9.153 12.254 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.362 9.433 10.667 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.178 9.488 9.376 1.00 0.00 H new ATOM 588 N TRP A 35 2.769 8.746 11.023 1.00 0.00 N ATOM 589 CA TRP A 35 4.125 8.632 10.464 1.00 0.00 C ATOM 590 C TRP A 35 4.458 7.183 10.143 1.00 0.00 C ATOM 591 O TRP A 35 3.992 6.280 10.797 1.00 0.00 O ATOM 592 CB TRP A 35 5.116 9.124 11.517 1.00 0.00 C ATOM 593 CG TRP A 35 5.523 7.936 12.397 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.542 7.155 12.125 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.915 7.559 13.503 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.547 6.266 13.124 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.541 6.452 14.052 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.801 8.090 14.130 1.00 0.00 C ATOM 599 CZ2 TRP A 35 5.062 5.887 15.216 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.324 7.521 15.294 1.00 0.00 C ATOM 601 CH2 TRP A 35 3.955 6.422 15.836 1.00 0.00 C ATOM 0 H TRP A 35 2.500 8.001 11.665 1.00 0.00 H new ATOM 0 HA TRP A 35 4.183 9.222 9.549 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.993 9.558 11.038 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.664 9.908 12.125 1.00 0.00 H new ATOM 0 HD1 TRP A 35 7.221 7.216 11.287 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.234 5.516 13.195 1.00 0.00 H new ATOM 0 HE3 TRP A 35 3.304 8.951 13.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.555 5.025 15.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.455 7.938 15.781 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.581 5.980 16.748 1.00 0.00 H new ATOM 612 N CYS A 36 5.271 6.994 9.148 1.00 0.00 N ATOM 613 CA CYS A 36 5.650 5.607 8.764 1.00 0.00 C ATOM 614 C CYS A 36 6.642 4.996 9.753 1.00 0.00 C ATOM 615 O CYS A 36 7.775 5.425 9.844 1.00 0.00 O ATOM 616 CB CYS A 36 6.325 5.664 7.391 1.00 0.00 C ATOM 617 SG CYS A 36 6.010 4.297 6.249 1.00 0.00 S ATOM 0 H CYS A 36 5.689 7.734 8.585 1.00 0.00 H new ATOM 0 HA CYS A 36 4.749 4.993 8.755 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.017 6.588 6.903 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.402 5.730 7.548 1.00 0.00 H new ATOM 622 N ASN A 37 6.203 3.995 10.472 1.00 0.00 N ATOM 623 CA ASN A 37 7.117 3.354 11.451 1.00 0.00 C ATOM 624 C ASN A 37 7.988 2.310 10.761 1.00 0.00 C ATOM 625 O ASN A 37 9.018 1.919 11.273 1.00 0.00 O ATOM 626 CB ASN A 37 6.265 2.658 12.527 1.00 0.00 C ATOM 627 CG ASN A 37 7.157 1.731 13.357 1.00 0.00 C ATOM 628 OD1 ASN A 37 7.699 0.764 12.862 1.00 0.00 O ATOM 629 ND2 ASN A 37 7.333 1.991 14.624 1.00 0.00 N ATOM 0 H ASN A 37 5.263 3.601 10.422 1.00 0.00 H new ATOM 0 HA ASN A 37 7.761 4.113 11.895 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.794 3.401 13.171 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.463 2.087 12.059 1.00 0.00 H new ATOM 0 HD21 ASN A 37 7.923 1.383 15.192 1.00 0.00 H new ATOM 0 HD22 ASN A 37 6.880 2.802 15.046 1.00 0.00 H new ATOM 636 N SER A 38 7.556 1.875 9.604 1.00 0.00 N ATOM 637 CA SER A 38 8.346 0.858 8.866 1.00 0.00 C ATOM 638 C SER A 38 7.729 0.566 7.502 1.00 0.00 C ATOM 639 O SER A 38 8.319 -0.117 6.688 1.00 0.00 O ATOM 640 CB SER A 38 8.359 -0.437 9.689 1.00 0.00 C ATOM 641 OG SER A 38 9.540 -0.341 10.471 1.00 0.00 O ATOM 0 H SER A 38 6.697 2.180 9.146 1.00 0.00 H new ATOM 0 HA SER A 38 9.356 1.239 8.714 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.471 -0.519 10.316 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.377 -1.317 9.046 1.00 0.00 H new ATOM 0 HG SER A 38 9.399 0.299 11.200 1.00 0.00 H new ATOM 647 N GLY A 39 6.553 1.094 7.280 1.00 0.00 N ATOM 648 CA GLY A 39 5.869 0.863 5.970 1.00 0.00 C ATOM 649 C GLY A 39 4.411 0.470 6.202 1.00 0.00 C ATOM 650 O GLY A 39 3.820 -0.229 5.403 1.00 0.00 O ATOM 0 H GLY A 39 6.038 1.672 7.944 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.918 1.766 5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.382 0.077 5.416 1.00 0.00 H new ATOM 654 N ARG A 40 3.866 0.928 7.302 1.00 0.00 N ATOM 655 CA ARG A 40 2.449 0.601 7.621 1.00 0.00 C ATOM 656 C ARG A 40 1.686 1.851 8.034 1.00 0.00 C ATOM 657 O ARG A 40 0.499 1.802 8.293 1.00 0.00 O ATOM 658 CB ARG A 40 2.438 -0.387 8.795 1.00 0.00 C ATOM 659 CG ARG A 40 3.056 0.291 10.021 1.00 0.00 C ATOM 660 CD ARG A 40 3.653 -0.776 10.943 1.00 0.00 C ATOM 661 NE ARG A 40 2.684 -1.901 11.078 1.00 0.00 N ATOM 662 CZ ARG A 40 1.749 -1.839 11.987 1.00 0.00 C ATOM 663 NH1 ARG A 40 2.082 -1.561 13.219 1.00 0.00 N ATOM 664 NH2 ARG A 40 0.513 -2.057 11.633 1.00 0.00 N ATOM 0 H ARG A 40 4.343 1.512 7.989 1.00 0.00 H new ATOM 0 HA ARG A 40 1.973 0.174 6.738 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.417 -0.702 9.013 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.000 -1.285 8.537 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.829 0.994 9.711 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.298 0.865 10.554 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.597 -1.139 10.536 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.871 -0.348 11.921 1.00 0.00 H new ATOM 0 HE ARG A 40 2.751 -2.713 10.465 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.060 -1.396 13.458 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.364 -1.509 13.942 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.291 -2.271 10.661 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.232 -2.013 12.328 1.00 0.00 H new ATOM 678 N ALA A 41 2.384 2.948 8.093 1.00 0.00 N ATOM 679 CA ALA A 41 1.725 4.213 8.485 1.00 0.00 C ATOM 680 C ALA A 41 1.190 4.128 9.910 1.00 0.00 C ATOM 681 O ALA A 41 0.098 3.647 10.145 1.00 0.00 O ATOM 682 CB ALA A 41 0.553 4.479 7.522 1.00 0.00 C ATOM 0 H ALA A 41 3.380 3.020 7.886 1.00 0.00 H new ATOM 0 HA ALA A 41 2.455 5.021 8.436 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.058 5.409 7.800 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.931 4.559 6.503 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.160 3.657 7.581 1.00 0.00 H new ATOM 688 N GLN A 42 1.975 4.597 10.837 1.00 0.00 N ATOM 689 CA GLN A 42 1.542 4.560 12.251 1.00 0.00 C ATOM 690 C GLN A 42 0.780 5.833 12.573 1.00 0.00 C ATOM 691 O GLN A 42 1.331 6.908 12.477 1.00 0.00 O ATOM 692 CB GLN A 42 2.803 4.492 13.127 1.00 0.00 C ATOM 693 CG GLN A 42 2.626 3.402 14.182 1.00 0.00 C ATOM 694 CD GLN A 42 1.343 3.658 14.978 1.00 0.00 C ATOM 695 OE1 GLN A 42 0.301 3.097 14.698 1.00 0.00 O ATOM 696 NE2 GLN A 42 1.374 4.493 15.980 1.00 0.00 N ATOM 0 H GLN A 42 2.896 5.003 10.673 1.00 0.00 H new ATOM 0 HA GLN A 42 0.899 3.699 12.434 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.677 4.280 12.511 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.978 5.454 13.608 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.580 2.424 13.704 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.485 3.389 14.853 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.244 4.968 16.222 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.528 4.671 16.522 1.00 0.00 H new ATOM 705 N CYS A 43 -0.477 5.696 12.954 1.00 0.00 N ATOM 706 CA CYS A 43 -1.277 6.916 13.279 1.00 0.00 C ATOM 707 C CYS A 43 -1.718 6.992 14.722 1.00 0.00 C ATOM 708 O CYS A 43 -1.890 5.996 15.395 1.00 0.00 O ATOM 709 CB CYS A 43 -2.534 6.922 12.404 1.00 0.00 C ATOM 710 SG CYS A 43 -2.317 6.777 10.608 1.00 0.00 S ATOM 0 H CYS A 43 -0.969 4.808 13.050 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.628 7.772 13.092 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.173 6.102 12.731 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.075 7.847 12.602 1.00 0.00 H new ATOM 715 N HIS A 44 -1.886 8.209 15.157 1.00 0.00 N ATOM 716 CA HIS A 44 -2.321 8.462 16.548 1.00 0.00 C ATOM 717 C HIS A 44 -3.138 9.748 16.569 1.00 0.00 C ATOM 718 O HIS A 44 -2.756 10.738 15.976 1.00 0.00 O ATOM 719 CB HIS A 44 -1.092 8.575 17.468 1.00 0.00 C ATOM 720 CG HIS A 44 -0.467 9.958 17.389 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.676 10.202 16.948 1.00 0.00 N ATOM 722 CD2 HIS A 44 -0.956 11.161 17.838 1.00 0.00 C ATOM 723 CE1 HIS A 44 0.969 11.427 17.073 1.00 0.00 C ATOM 724 NE2 HIS A 44 -0.019 12.127 17.634 1.00 0.00 N ATOM 0 H HIS A 44 -1.737 9.047 14.596 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.935 7.638 16.911 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.385 8.364 18.497 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.354 7.824 17.186 1.00 0.00 H new ATOM 0 HD1 HIS A 44 1.295 9.502 16.539 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.928 11.315 18.282 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.910 11.856 16.762 1.00 0.00 H new ATOM 732 N SER A 45 -4.246 9.714 17.243 1.00 0.00 N ATOM 733 CA SER A 45 -5.098 10.925 17.301 1.00 0.00 C ATOM 734 C SER A 45 -4.698 11.911 18.395 1.00 0.00 C ATOM 735 O SER A 45 -4.805 11.630 19.573 1.00 0.00 O ATOM 736 CB SER A 45 -6.545 10.475 17.543 1.00 0.00 C ATOM 737 OG SER A 45 -6.498 9.797 18.790 1.00 0.00 O ATOM 0 H SER A 45 -4.598 8.904 17.754 1.00 0.00 H new ATOM 0 HA SER A 45 -4.978 11.451 16.354 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.225 11.326 17.578 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.896 9.819 16.746 1.00 0.00 H new ATOM 0 HG SER A 45 -5.827 10.218 19.366 1.00 0.00 H new ATOM 743 N VAL A 46 -4.244 13.060 17.953 1.00 0.00 N ATOM 744 CA VAL A 46 -3.817 14.128 18.899 1.00 0.00 C ATOM 745 C VAL A 46 -4.627 15.430 18.585 1.00 0.00 C ATOM 746 O VAL A 46 -4.430 16.024 17.543 1.00 0.00 O ATOM 747 CB VAL A 46 -2.312 14.413 18.667 1.00 0.00 C ATOM 748 CG1 VAL A 46 -1.977 14.275 17.175 1.00 0.00 C ATOM 749 CG2 VAL A 46 -1.994 15.840 19.120 1.00 0.00 C ATOM 0 H VAL A 46 -4.152 13.301 16.966 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.992 13.816 19.929 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.720 13.698 19.238 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.917 14.477 17.020 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.206 13.262 16.843 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.570 14.988 16.602 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.936 16.046 18.959 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.593 16.546 18.545 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.227 15.946 20.180 1.00 0.00 H new ATOM 759 N PRO A 47 -5.527 15.872 19.490 1.00 0.00 N ATOM 760 CA PRO A 47 -6.307 17.083 19.228 1.00 0.00 C ATOM 761 C PRO A 47 -5.443 18.311 19.072 1.00 0.00 C ATOM 762 O PRO A 47 -4.260 18.298 19.350 1.00 0.00 O ATOM 763 CB PRO A 47 -7.217 17.263 20.450 1.00 0.00 C ATOM 764 CG PRO A 47 -6.902 16.103 21.440 1.00 0.00 C ATOM 765 CD PRO A 47 -5.802 15.234 20.794 1.00 0.00 C ATOM 0 HA PRO A 47 -6.856 16.972 18.293 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.039 18.229 20.922 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.266 17.241 20.154 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.566 16.497 22.399 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.796 15.510 21.634 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.907 15.204 21.415 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.136 14.204 20.667 1.00 0.00 H new