USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 448 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 26 CYS SG : rot -45:sc= -59! USER MOD Set 1.2: A 29 CYS SG : rot 165:sc= -58.9! USER MOD Set 1.3: A 33 TYR OH : rot 151:sc= -6.96! USER MOD Set 1.4: A 53 CYS SG : rot 113:sc= -49.1! USER MOD Set 1.5: A 56 CYS SG : rot 166:sc= -46.8! USER MOD Set 2.1: A 11 CYS SG : rot 139:sc= -43.1! USER MOD Set 2.2: A 13 CYS SG : rot -74:sc= -38.8! USER MOD Set 2.3: A 15 THR OG1 : rot 180:sc= 0 USER MOD Set 2.4: A 21 LYS NZ :NH3+ 140:sc= 0.534 (180deg=0) USER MOD Set 2.5: A 34 HIS : no HE2:sc= -15.5! C(o=-1.4e+02!,f=-2.1e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 131:sc= -43.4! USER MOD Single : A 1 GLY N :NH3+ -132:sc= -0.652 (180deg=-2.4!) USER MOD Single : A 5 SER OG : rot 10:sc= 0.476 USER MOD Single : A 7 THR OG1 : rot -76:sc= 0.209 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 155:sc= -0.0675 USER MOD Single : A 20 SER OG : rot 117:sc= 0.0967 USER MOD Single : A 23 TYR OH : rot -161:sc= -4.12! USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 31 ASN : amide:sc= -0.086 X(o=-0.086,f=-0.062) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -22:sc= -1.87 USER MOD Single : A 55 GLN : amide:sc= -2.73! X(o=-2.7!,f=-2.8) USER MOD Single : A 57 GLN : amide:sc= -1.01 K(o=-1,f=-2.3!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -64:sc= 1.39 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.321 -1.671 23.734 1.00 0.00 N ATOM 2 CA GLY A 1 -5.161 -0.903 22.774 1.00 0.00 C ATOM 3 C GLY A 1 -4.462 -0.841 21.420 1.00 0.00 C ATOM 4 O GLY A 1 -3.946 0.204 21.023 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.910 -2.374 24.225 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.560 -2.157 23.218 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.906 -1.020 24.431 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.137 -1.377 22.669 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.334 0.105 23.152 1.00 0.00 H new ATOM 10 N PRO A 2 -4.437 -1.939 20.713 1.00 0.00 N ATOM 11 CA PRO A 2 -3.787 -2.023 19.372 1.00 0.00 C ATOM 12 C PRO A 2 -4.325 -0.965 18.408 1.00 0.00 C ATOM 13 O PRO A 2 -3.668 -0.611 17.430 1.00 0.00 O ATOM 14 CB PRO A 2 -4.122 -3.439 18.884 1.00 0.00 C ATOM 15 CG PRO A 2 -4.445 -4.220 20.117 1.00 0.00 C ATOM 16 CD PRO A 2 -5.027 -3.224 21.119 1.00 0.00 C ATOM 0 HA PRO A 2 -2.714 -1.837 19.425 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.966 -3.427 18.195 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.280 -3.879 18.350 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.160 -5.013 19.898 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.552 -4.698 20.519 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.116 -3.198 21.072 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.758 -3.483 22.143 1.00 0.00 H new ATOM 24 N LEU A 3 -5.523 -0.465 18.695 1.00 0.00 N ATOM 25 CA LEU A 3 -6.142 0.554 17.850 1.00 0.00 C ATOM 26 C LEU A 3 -5.714 1.947 18.301 1.00 0.00 C ATOM 27 O LEU A 3 -5.577 2.209 19.496 1.00 0.00 O ATOM 28 CB LEU A 3 -7.670 0.444 17.915 1.00 0.00 C ATOM 29 CG LEU A 3 -8.157 -0.787 17.133 1.00 0.00 C ATOM 30 CD1 LEU A 3 -8.015 -0.544 15.624 1.00 0.00 C ATOM 31 CD2 LEU A 3 -7.335 -2.017 17.529 1.00 0.00 C ATOM 0 H LEU A 3 -6.082 -0.746 19.500 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.814 0.392 16.823 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.991 0.372 18.954 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.123 1.346 17.503 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.206 -0.960 17.372 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.363 -1.422 15.080 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.613 0.321 15.337 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.969 -0.358 15.382 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.686 -2.885 16.971 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.284 -1.841 17.302 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.449 -2.202 18.597 1.00 0.00 H new ATOM 43 N GLY A 4 -5.504 2.837 17.336 1.00 50.00 N ATOM 44 CA GLY A 4 -5.092 4.200 17.643 1.00 50.00 C ATOM 45 C GLY A 4 -5.273 5.109 16.433 1.00 50.00 C ATOM 46 O GLY A 4 -5.797 4.688 15.401 1.00 50.00 O ATOM 0 H GLY A 4 -5.612 2.640 16.341 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -5.677 4.581 18.480 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -4.048 4.207 17.955 1.00 50.00 H new ATOM 50 N SER A 5 -4.837 6.357 16.564 1.00 50.00 N ATOM 51 CA SER A 5 -4.957 7.318 15.473 1.00 50.00 C ATOM 52 C SER A 5 -3.887 8.400 15.591 1.00 50.00 C ATOM 53 O SER A 5 -2.693 8.117 15.501 1.00 50.00 O ATOM 54 CB SER A 5 -6.345 7.960 15.495 1.00 50.00 C ATOM 55 OG SER A 5 -7.316 6.992 15.120 1.00 50.00 O ATOM 0 H SER A 5 -4.400 6.726 17.409 1.00 50.00 H new ATOM 0 HA SER A 5 -4.817 6.790 14.530 1.00 50.00 H new ATOM 0 HB2 SER A 5 -6.564 8.345 16.491 1.00 50.00 H new ATOM 0 HB3 SER A 5 -6.377 8.808 14.811 1.00 50.00 H new ATOM 0 HG SER A 5 -6.900 6.105 15.090 1.00 50.00 H new ATOM 61 N ASP A 6 -4.325 9.640 15.788 1.00 50.00 N ATOM 62 CA ASP A 6 -3.402 10.764 15.914 1.00 50.00 C ATOM 63 C ASP A 6 -2.297 10.677 14.866 1.00 50.00 C ATOM 64 O ASP A 6 -1.210 11.225 15.050 1.00 50.00 O ATOM 65 CB ASP A 6 -2.784 10.781 17.315 1.00 50.00 C ATOM 66 CG ASP A 6 -1.934 9.533 17.528 1.00 50.00 C ATOM 67 OD1 ASP A 6 -0.753 9.584 17.222 1.00 50.00 O ATOM 68 OD2 ASP A 6 -2.475 8.545 17.995 1.00 50.00 O ATOM 0 H ASP A 6 -5.311 9.892 15.864 1.00 50.00 H new ATOM 0 HA ASP A 6 -3.962 11.685 15.754 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -2.171 11.674 17.440 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -3.571 10.827 18.068 1.00 50.00 H new ATOM 73 N THR A 7 -2.586 9.993 13.761 1.00 50.00 N ATOM 74 CA THR A 7 -1.614 9.847 12.679 1.00 50.00 C ATOM 75 C THR A 7 -2.246 10.199 11.341 1.00 50.00 C ATOM 76 O THR A 7 -3.467 10.313 11.227 1.00 50.00 O ATOM 77 CB THR A 7 -1.088 8.411 12.619 1.00 50.00 C ATOM 78 OG1 THR A 7 -2.183 7.508 12.573 1.00 50.00 O ATOM 79 CG2 THR A 7 -0.226 8.118 13.853 1.00 50.00 C ATOM 0 H THR A 7 -3.481 9.533 13.591 1.00 50.00 H new ATOM 0 HA THR A 7 -0.787 10.528 12.880 1.00 50.00 H new ATOM 0 HB THR A 7 -0.478 8.288 11.724 1.00 50.00 H new ATOM 0 HG1 THR A 7 -2.581 7.431 13.465 1.00 50.00 H new ATOM 0 HG21 THR A 7 0.145 7.094 13.803 1.00 50.00 H new ATOM 0 HG22 THR A 7 0.617 8.808 13.880 1.00 50.00 H new ATOM 0 HG23 THR A 7 -0.826 8.243 14.754 1.00 50.00 H new ATOM 87 N LYS A 8 -1.405 10.361 10.330 1.00 25.00 N ATOM 88 CA LYS A 8 -1.882 10.691 8.997 1.00 25.00 C ATOM 89 C LYS A 8 -2.558 9.482 8.358 1.00 25.00 C ATOM 90 O LYS A 8 -2.691 8.429 8.980 1.00 25.00 O ATOM 91 CB LYS A 8 -0.721 11.144 8.117 1.00 50.00 C ATOM 92 CG LYS A 8 0.376 10.075 8.129 1.00 50.00 C ATOM 93 CD LYS A 8 1.417 10.396 7.055 1.00 50.00 C ATOM 94 CE LYS A 8 0.794 10.227 5.665 1.00 50.00 C ATOM 95 NZ LYS A 8 1.866 9.923 4.675 1.00 50.00 N ATOM 0 H LYS A 8 -0.392 10.269 10.408 1.00 25.00 H new ATOM 0 HA LYS A 8 -2.606 11.501 9.085 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -1.068 11.313 7.098 1.00 50.00 H new ATOM 0 HB3 LYS A 8 -0.324 12.092 8.480 1.00 50.00 H new ATOM 0 HG2 LYS A 8 0.850 10.037 9.110 1.00 50.00 H new ATOM 0 HG3 LYS A 8 -0.058 9.092 7.947 1.00 50.00 H new ATOM 0 HD2 LYS A 8 1.780 11.416 7.180 1.00 50.00 H new ATOM 0 HD3 LYS A 8 2.278 9.736 7.161 1.00 50.00 H new ATOM 0 HE2 LYS A 8 0.059 9.423 5.679 1.00 50.00 H new ATOM 0 HE3 LYS A 8 0.266 11.136 5.378 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 1.445 9.808 3.731 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 2.552 10.705 4.655 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 2.351 9.044 4.947 1.00 50.00 H new ATOM 109 N LEU A 9 -2.985 9.648 7.111 1.00 16.66 N ATOM 110 CA LEU A 9 -3.654 8.571 6.389 1.00 16.66 C ATOM 111 C LEU A 9 -2.644 7.519 5.934 1.00 16.66 C ATOM 112 O LEU A 9 -1.437 7.686 6.105 1.00 16.66 O ATOM 113 CB LEU A 9 -4.396 9.129 5.170 1.00 25.00 C ATOM 114 CG LEU A 9 -4.676 10.625 5.369 1.00 25.00 C ATOM 115 CD1 LEU A 9 -3.457 11.447 4.924 1.00 50.00 C ATOM 116 CD2 LEU A 9 -5.892 11.029 4.535 1.00 50.00 C ATOM 0 H LEU A 9 -2.881 10.513 6.581 1.00 16.66 H new ATOM 0 HA LEU A 9 -4.371 8.104 7.064 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.800 8.978 4.270 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.333 8.591 5.026 1.00 25.00 H new ATOM 0 HG LEU A 9 -4.873 10.817 6.424 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -3.662 12.508 5.068 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -2.589 11.161 5.518 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -3.254 11.256 3.870 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -6.093 12.091 4.675 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -5.692 10.833 3.482 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -6.760 10.451 4.853 1.00 50.00 H new ATOM 128 N TYR A 10 -3.151 6.431 5.356 1.00 25.00 N ATOM 129 CA TYR A 10 -2.306 5.356 4.883 1.00 25.00 C ATOM 130 C TYR A 10 -2.079 5.541 3.378 1.00 25.00 C ATOM 131 O TYR A 10 -1.047 6.050 2.937 1.00 25.00 O ATOM 132 CB TYR A 10 -3.020 4.018 5.171 1.00 25.00 C ATOM 133 CG TYR A 10 -3.555 3.990 6.599 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.285 5.071 7.118 1.00 25.00 C ATOM 135 CD2 TYR A 10 -3.305 2.878 7.416 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.754 5.038 8.430 1.00 25.00 C ATOM 137 CE2 TYR A 10 -3.771 2.849 8.730 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.495 3.928 9.240 1.00 25.00 C ATOM 139 OH TYR A 10 -4.957 3.899 10.541 1.00 25.00 O ATOM 0 H TYR A 10 -4.149 6.278 5.207 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.339 5.359 5.387 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.840 3.879 4.467 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -2.327 3.190 5.021 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.484 5.932 6.498 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -2.748 2.039 7.025 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.318 5.871 8.822 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -3.571 1.990 9.354 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.691 3.056 10.964 1.00 25.00 H new ATOM 149 N CYS A 11 -3.084 5.142 2.622 1.00 16.66 N ATOM 150 CA CYS A 11 -3.110 5.248 1.170 1.00 16.66 C ATOM 151 C CYS A 11 -2.538 6.571 0.672 1.00 16.66 C ATOM 152 O CYS A 11 -2.957 7.647 1.099 1.00 16.66 O ATOM 153 CB CYS A 11 -4.578 5.119 0.748 1.00 16.66 C ATOM 154 SG CYS A 11 -4.835 5.414 -1.047 1.00 16.66 S ATOM 0 H CYS A 11 -3.930 4.723 3.009 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.488 4.466 0.735 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.937 4.122 1.002 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.178 5.829 1.317 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.684 4.546 -1.512 1.00 16.66 H new ATOM 159 N ILE A 12 -1.596 6.473 -0.264 1.00 16.66 N ATOM 160 CA ILE A 12 -0.984 7.651 -0.859 1.00 16.66 C ATOM 161 C ILE A 12 -2.066 8.426 -1.585 1.00 16.66 C ATOM 162 O ILE A 12 -1.871 9.555 -2.036 1.00 16.66 O ATOM 163 CB ILE A 12 0.103 7.209 -1.852 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.558 6.646 -3.123 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.964 6.118 -1.205 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.513 6.197 -4.121 1.00 50.00 C ATOM 0 H ILE A 12 -1.242 5.587 -0.625 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.527 8.278 -0.093 1.00 16.66 H new ATOM 0 HB ILE A 12 0.726 8.064 -2.114 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.201 5.804 -2.865 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.194 7.405 -3.578 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.737 5.801 -1.906 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.432 6.511 -0.302 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.337 5.265 -0.946 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.033 5.801 -5.016 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.138 7.048 -4.391 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.131 5.422 -3.667 1.00 50.00 H new ATOM 178 N CYS A 13 -3.206 7.768 -1.692 1.00 16.66 N ATOM 179 CA CYS A 13 -4.366 8.315 -2.361 1.00 16.66 C ATOM 180 C CYS A 13 -5.057 9.346 -1.470 1.00 16.66 C ATOM 181 O CYS A 13 -6.057 9.948 -1.861 1.00 16.66 O ATOM 182 CB CYS A 13 -5.327 7.168 -2.716 1.00 16.66 C ATOM 183 SG CYS A 13 -4.920 5.657 -1.731 1.00 16.66 S ATOM 0 H CYS A 13 -3.351 6.832 -1.313 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.057 8.820 -3.276 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.355 7.472 -2.519 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.259 6.945 -3.781 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.836 5.113 -2.199 1.00 16.66 H new ATOM 188 N LYS A 14 -4.505 9.543 -0.275 1.00 16.66 N ATOM 189 CA LYS A 14 -5.054 10.509 0.675 1.00 16.66 C ATOM 190 C LYS A 14 -6.468 10.127 1.102 1.00 16.66 C ATOM 191 O LYS A 14 -7.391 10.938 1.017 1.00 16.66 O ATOM 192 CB LYS A 14 -5.060 11.912 0.062 1.00 25.00 C ATOM 193 CG LYS A 14 -3.622 12.336 -0.250 1.00 25.00 C ATOM 194 CD LYS A 14 -3.610 13.785 -0.738 1.00 25.00 C ATOM 195 CE LYS A 14 -2.191 14.166 -1.163 1.00 25.00 C ATOM 196 NZ LYS A 14 -2.230 15.440 -1.936 1.00 25.00 N ATOM 0 H LYS A 14 -3.678 9.047 0.059 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.417 10.503 1.559 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.659 11.921 -0.848 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.518 12.621 0.752 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.001 12.236 0.640 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.196 11.682 -1.011 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -4.297 13.904 -1.576 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -3.955 14.450 0.054 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -1.555 14.280 -0.285 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -1.756 13.372 -1.771 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -1.266 15.700 -2.226 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -2.823 15.315 -2.781 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -2.628 16.195 -1.342 1.00 25.00 H new ATOM 210 N THR A 15 -6.631 8.893 1.572 1.00 25.00 N ATOM 211 CA THR A 15 -7.939 8.421 2.024 1.00 25.00 C ATOM 212 C THR A 15 -7.784 7.575 3.294 1.00 25.00 C ATOM 213 O THR A 15 -7.026 6.605 3.304 1.00 25.00 O ATOM 214 CB THR A 15 -8.599 7.583 0.918 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.869 7.740 -0.290 1.00 50.00 O ATOM 216 CG2 THR A 15 -10.043 8.045 0.703 1.00 50.00 C ATOM 0 H THR A 15 -5.881 8.206 1.650 1.00 25.00 H new ATOM 0 HA THR A 15 -8.569 9.282 2.248 1.00 25.00 H new ATOM 0 HB THR A 15 -8.600 6.534 1.215 1.00 50.00 H new ATOM 0 HG1 THR A 15 -8.287 7.205 -0.997 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.504 7.446 -0.083 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.605 7.924 1.629 1.00 50.00 H new ATOM 0 HG23 THR A 15 -10.049 9.095 0.410 1.00 50.00 H new ATOM 224 N PRO A 16 -8.480 7.911 4.358 1.00 50.00 N ATOM 225 CA PRO A 16 -8.399 7.143 5.636 1.00 50.00 C ATOM 226 C PRO A 16 -8.533 5.638 5.411 1.00 50.00 C ATOM 227 O PRO A 16 -9.249 5.200 4.510 1.00 50.00 O ATOM 228 CB PRO A 16 -9.577 7.676 6.458 1.00 50.00 C ATOM 229 CG PRO A 16 -9.840 9.050 5.934 1.00 50.00 C ATOM 230 CD PRO A 16 -9.407 9.052 4.465 1.00 50.00 C ATOM 0 HA PRO A 16 -7.436 7.273 6.129 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -10.454 7.039 6.346 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -9.335 7.701 7.520 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.896 9.304 6.026 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -9.282 9.794 6.503 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -10.261 8.935 3.798 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -8.918 9.988 4.195 1.00 50.00 H new ATOM 238 N TYR A 17 -7.842 4.852 6.232 1.00 25.00 N ATOM 239 CA TYR A 17 -7.896 3.403 6.106 1.00 25.00 C ATOM 240 C TYR A 17 -9.294 2.891 6.400 1.00 25.00 C ATOM 241 O TYR A 17 -9.938 3.313 7.360 1.00 25.00 O ATOM 242 CB TYR A 17 -6.925 2.747 7.088 1.00 25.00 C ATOM 243 CG TYR A 17 -6.803 1.272 6.774 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.877 0.402 7.016 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.612 0.772 6.236 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.753 -0.960 6.724 1.00 25.00 C ATOM 247 CE2 TYR A 17 -5.491 -0.589 5.947 1.00 50.00 C ATOM 248 CZ TYR A 17 -6.561 -1.457 6.192 1.00 50.00 C ATOM 249 OH TYR A 17 -6.440 -2.801 5.909 1.00 50.00 O ATOM 0 H TYR A 17 -7.244 5.192 6.985 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.620 3.149 5.083 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.948 3.225 7.022 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.278 2.883 8.110 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.799 0.784 7.428 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.785 1.440 6.044 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.580 -1.629 6.910 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.570 -0.972 5.534 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.764 -2.929 5.211 1.00 50.00 H new ATOM 259 N ASP A 18 -9.739 1.949 5.584 1.00 25.00 N ATOM 260 CA ASP A 18 -11.045 1.339 5.769 1.00 25.00 C ATOM 261 C ASP A 18 -10.938 -0.147 5.476 1.00 25.00 C ATOM 262 O ASP A 18 -10.326 -0.547 4.490 1.00 25.00 O ATOM 263 CB ASP A 18 -12.074 1.972 4.835 1.00 50.00 C ATOM 264 CG ASP A 18 -13.475 1.503 5.211 1.00 50.00 C ATOM 265 OD1 ASP A 18 -13.601 0.830 6.221 1.00 50.00 O ATOM 266 OD2 ASP A 18 -14.401 1.826 4.486 1.00 50.00 O ATOM 0 H ASP A 18 -9.214 1.590 4.786 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.371 1.498 6.797 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -12.016 3.059 4.899 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.855 1.701 3.802 1.00 50.00 H new ATOM 271 N GLU A 19 -11.531 -0.965 6.320 1.00 25.00 N ATOM 272 CA GLU A 19 -11.476 -2.395 6.099 1.00 25.00 C ATOM 273 C GLU A 19 -12.088 -2.717 4.742 1.00 25.00 C ATOM 274 O GLU A 19 -11.854 -3.786 4.179 1.00 25.00 O ATOM 275 CB GLU A 19 -12.221 -3.130 7.205 1.00 50.00 C ATOM 276 CG GLU A 19 -11.552 -2.847 8.551 1.00 50.00 C ATOM 277 CD GLU A 19 -12.245 -3.640 9.655 1.00 50.00 C ATOM 278 OE1 GLU A 19 -13.280 -4.224 9.377 1.00 50.00 O ATOM 279 OE2 GLU A 19 -11.732 -3.652 10.761 1.00 50.00 O ATOM 0 H GLU A 19 -12.047 -0.673 7.150 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.437 -2.723 6.112 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.262 -2.809 7.231 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -12.222 -4.202 7.006 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -10.497 -3.117 8.506 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -11.599 -1.781 8.773 1.00 50.00 H new ATOM 286 N SER A 20 -12.861 -1.768 4.217 1.00 50.00 N ATOM 287 CA SER A 20 -13.490 -1.946 2.912 1.00 50.00 C ATOM 288 C SER A 20 -12.413 -2.131 1.849 1.00 50.00 C ATOM 289 O SER A 20 -12.484 -3.053 1.036 1.00 50.00 O ATOM 290 CB SER A 20 -14.372 -0.741 2.579 1.00 50.00 C ATOM 291 OG SER A 20 -15.548 -0.786 3.379 1.00 50.00 O ATOM 0 H SER A 20 -13.065 -0.877 4.670 1.00 50.00 H new ATOM 0 HA SER A 20 -14.122 -2.834 2.935 1.00 50.00 H new ATOM 0 HB2 SER A 20 -13.828 0.185 2.763 1.00 50.00 H new ATOM 0 HB3 SER A 20 -14.637 -0.750 1.522 1.00 50.00 H new ATOM 0 HG SER A 20 -15.571 -0.006 3.971 1.00 50.00 H new ATOM 297 N LYS A 21 -11.381 -1.289 1.902 1.00 16.66 N ATOM 298 CA LYS A 21 -10.263 -1.423 0.977 1.00 16.66 C ATOM 299 C LYS A 21 -9.299 -2.407 1.579 1.00 16.66 C ATOM 300 O LYS A 21 -9.333 -2.663 2.781 1.00 16.66 O ATOM 301 CB LYS A 21 -9.521 -0.104 0.741 1.00 16.66 C ATOM 302 CG LYS A 21 -10.044 0.984 1.662 1.00 16.66 C ATOM 303 CD LYS A 21 -11.429 1.465 1.192 1.00 25.00 C ATOM 304 CE LYS A 21 -11.631 2.944 1.559 1.00 50.00 C ATOM 305 NZ LYS A 21 -11.298 3.796 0.382 1.00 50.00 N ATOM 0 H LYS A 21 -11.298 -0.519 2.566 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.655 -1.749 0.014 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.454 -0.247 0.910 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.641 0.204 -0.298 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -10.110 0.605 2.682 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.347 1.822 1.678 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.520 1.335 0.114 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -12.208 0.859 1.654 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -12.662 3.116 1.866 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -10.998 3.210 2.405 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -11.983 4.576 0.313 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -10.340 4.185 0.495 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -11.338 3.222 -0.484 1.00 50.00 H new ATOM 319 N PHE A 22 -8.430 -2.941 0.759 1.00 16.66 N ATOM 320 CA PHE A 22 -7.449 -3.869 1.251 1.00 16.66 C ATOM 321 C PHE A 22 -6.083 -3.301 1.026 1.00 16.66 C ATOM 322 O PHE A 22 -5.813 -2.687 -0.005 1.00 16.66 O ATOM 323 CB PHE A 22 -7.587 -5.184 0.570 1.00 16.66 C ATOM 324 CG PHE A 22 -7.352 -4.960 -0.878 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.395 -4.514 -1.681 1.00 16.66 C ATOM 326 CD2 PHE A 22 -6.081 -5.147 -1.404 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.170 -4.250 -3.023 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.846 -4.898 -2.747 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.892 -4.442 -3.568 1.00 16.66 C ATOM 0 H PHE A 22 -8.383 -2.751 -0.242 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.603 -4.027 2.318 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.869 -5.900 0.969 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.580 -5.601 0.738 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.380 -4.373 -1.260 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.277 -5.486 -0.768 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -8.977 -3.897 -3.648 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.861 -5.054 -3.162 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.712 -4.240 -4.614 1.00 16.66 H new ATOM 339 N TYR A 23 -5.250 -3.438 2.027 1.00 16.66 N ATOM 340 CA TYR A 23 -3.937 -2.854 1.960 1.00 16.66 C ATOM 341 C TYR A 23 -2.805 -3.821 1.894 1.00 16.66 C ATOM 342 O TYR A 23 -2.890 -5.008 2.209 1.00 16.66 O ATOM 343 CB TYR A 23 -3.727 -1.968 3.169 1.00 16.66 C ATOM 344 CG TYR A 23 -4.866 -1.002 3.183 1.00 16.66 C ATOM 345 CD1 TYR A 23 -6.157 -1.463 3.439 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.642 0.337 2.903 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.224 -0.577 3.426 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.705 1.229 2.886 1.00 50.00 C ATOM 349 CZ TYR A 23 -7.002 0.777 3.149 1.00 50.00 C ATOM 350 OH TYR A 23 -8.052 1.667 3.150 1.00 50.00 O ATOM 0 H TYR A 23 -5.456 -3.943 2.889 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.920 -2.303 1.020 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.707 -2.558 4.085 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.773 -1.444 3.106 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.326 -2.509 3.647 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.641 0.686 2.698 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.224 -0.931 3.629 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.531 2.273 2.670 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.796 2.475 2.658 1.00 50.00 H new ATOM 360 N ILE A 24 -1.726 -3.195 1.540 1.00 16.66 N ATOM 361 CA ILE A 24 -0.422 -3.800 1.452 1.00 16.66 C ATOM 362 C ILE A 24 0.450 -2.912 2.309 1.00 16.66 C ATOM 363 O ILE A 24 -0.004 -1.840 2.700 1.00 16.66 O ATOM 364 CB ILE A 24 0.090 -3.863 0.005 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.033 -2.476 -0.659 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.727 -4.869 -0.813 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.368 -1.857 -0.535 1.00 16.66 C ATOM 0 H ILE A 24 -1.724 -2.205 1.293 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.427 -4.837 1.788 1.00 16.66 H new ATOM 0 HB ILE A 24 1.129 -4.192 0.032 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.767 -1.817 -0.195 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.303 -2.562 -1.711 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.349 -4.899 -1.835 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.640 -5.859 -0.365 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.774 -4.566 -0.822 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.377 -0.878 -1.013 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.097 -2.505 -1.022 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.626 -1.748 0.518 1.00 16.66 H new ATOM 379 N GLY A 25 1.652 -3.321 2.666 1.00 16.66 N ATOM 380 CA GLY A 25 2.431 -2.462 3.543 1.00 16.66 C ATOM 381 C GLY A 25 3.868 -2.244 3.105 1.00 16.66 C ATOM 382 O GLY A 25 4.660 -3.178 2.984 1.00 16.66 O ATOM 0 H GLY A 25 2.095 -4.195 2.382 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.936 -1.493 3.614 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.432 -2.893 4.544 1.00 16.66 H new ATOM 386 N CYS A 26 4.198 -0.969 2.939 1.00 16.66 N ATOM 387 CA CYS A 26 5.529 -0.549 2.587 1.00 16.66 C ATOM 388 C CYS A 26 6.511 -1.287 3.498 1.00 16.66 C ATOM 389 O CYS A 26 6.584 -1.011 4.695 1.00 16.66 O ATOM 390 CB CYS A 26 5.594 0.970 2.837 1.00 16.66 C ATOM 391 SG CYS A 26 6.534 1.869 1.526 1.00 16.66 S ATOM 0 H CYS A 26 3.537 -0.200 3.048 1.00 16.66 H new ATOM 0 HA CYS A 26 5.778 -0.768 1.549 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.581 1.369 2.890 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.061 1.155 3.805 1.00 16.66 H new ATOM 0 HG CYS A 26 7.632 1.226 1.261 1.00 16.66 H new ATOM 396 N ASP A 27 7.250 -2.232 2.931 1.00 16.66 N ATOM 397 CA ASP A 27 8.202 -3.004 3.711 1.00 16.66 C ATOM 398 C ASP A 27 9.276 -2.077 4.205 1.00 16.66 C ATOM 399 O ASP A 27 9.864 -2.273 5.269 1.00 16.66 O ATOM 400 CB ASP A 27 8.826 -4.106 2.855 1.00 25.00 C ATOM 401 CG ASP A 27 9.696 -5.010 3.721 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.151 -5.912 4.334 1.00 25.00 O ATOM 403 OD2 ASP A 27 10.895 -4.787 3.758 1.00 25.00 O ATOM 0 H ASP A 27 7.208 -2.479 1.942 1.00 16.66 H new ATOM 0 HA ASP A 27 7.690 -3.472 4.552 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.043 -4.693 2.375 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.426 -3.664 2.059 1.00 25.00 H new ATOM 408 N ARG A 28 9.526 -1.065 3.399 1.00 16.66 N ATOM 409 CA ARG A 28 10.533 -0.085 3.710 1.00 16.66 C ATOM 410 C ARG A 28 9.912 1.262 4.080 1.00 16.66 C ATOM 411 O ARG A 28 10.580 2.084 4.706 1.00 16.66 O ATOM 412 CB ARG A 28 11.462 0.071 2.506 1.00 16.66 C ATOM 413 CG ARG A 28 12.315 1.317 2.687 1.00 16.66 C ATOM 414 CD ARG A 28 13.333 1.423 1.554 1.00 50.00 C ATOM 415 NE ARG A 28 14.292 0.324 1.630 1.00 50.00 N ATOM 416 CZ ARG A 28 15.550 0.474 1.226 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.948 1.617 0.734 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.389 -0.521 1.317 1.00 50.00 N ATOM 0 H ARG A 28 9.038 -0.904 2.518 1.00 16.66 H new ATOM 0 HA ARG A 28 11.099 -0.429 4.576 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.099 -0.808 2.407 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.878 0.146 1.589 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.680 2.203 2.701 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.830 1.279 3.647 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.820 1.402 0.592 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.857 2.377 1.615 1.00 50.00 H new ATOM 0 HE ARG A 28 13.991 -0.577 2.001 1.00 50.00 H new ATOM 0 HH11 ARG A 28 15.293 2.396 0.659 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.913 1.731 0.425 1.00 50.00 H new ATOM 0 HH21 ARG A 28 16.080 -1.415 1.698 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.354 -0.405 1.007 1.00 50.00 H new ATOM 432 N CYS A 29 8.651 1.515 3.695 1.00 16.66 N ATOM 433 CA CYS A 29 8.052 2.796 4.020 1.00 16.66 C ATOM 434 C CYS A 29 6.965 2.671 5.085 1.00 16.66 C ATOM 435 O CYS A 29 6.232 3.626 5.339 1.00 16.66 O ATOM 436 CB CYS A 29 7.492 3.454 2.762 1.00 16.66 C ATOM 437 SG CYS A 29 7.066 2.195 1.450 1.00 16.66 S ATOM 0 H CYS A 29 8.054 0.869 3.178 1.00 16.66 H new ATOM 0 HA CYS A 29 8.839 3.426 4.434 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.601 4.028 3.018 1.00 16.66 H new ATOM 0 HB3 CYS A 29 8.222 4.159 2.365 1.00 16.66 H new ATOM 0 HG CYS A 29 6.309 2.747 0.548 1.00 16.66 H new ATOM 442 N GLN A 30 6.885 1.506 5.728 1.00 16.66 N ATOM 443 CA GLN A 30 5.903 1.292 6.793 1.00 16.66 C ATOM 444 C GLN A 30 4.606 2.054 6.520 1.00 16.66 C ATOM 445 O GLN A 30 4.148 2.823 7.365 1.00 16.66 O ATOM 446 CB GLN A 30 6.500 1.791 8.108 1.00 16.66 C ATOM 447 CG GLN A 30 7.035 3.210 7.897 1.00 16.66 C ATOM 448 CD GLN A 30 7.684 3.749 9.158 1.00 16.66 C ATOM 449 OE1 GLN A 30 7.420 3.266 10.259 1.00 16.66 O ATOM 450 NE2 GLN A 30 8.532 4.732 9.047 1.00 16.66 N ATOM 0 H GLN A 30 7.482 0.702 5.533 1.00 16.66 H new ATOM 0 HA GLN A 30 5.670 0.228 6.843 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.743 1.785 8.893 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.302 1.129 8.434 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.761 3.210 7.084 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.219 3.867 7.596 1.00 16.66 H new ATOM 0 HE21 GLN A 30 8.742 5.123 8.129 1.00 16.66 H new ATOM 0 HE22 GLN A 30 8.986 5.110 9.878 1.00 16.66 H new ATOM 459 N ASN A 31 4.025 1.862 5.339 1.00 16.66 N ATOM 460 CA ASN A 31 2.802 2.561 4.983 1.00 16.66 C ATOM 461 C ASN A 31 1.784 1.596 4.395 1.00 16.66 C ATOM 462 O ASN A 31 2.118 0.458 4.090 1.00 16.66 O ATOM 463 CB ASN A 31 3.142 3.631 3.975 1.00 16.66 C ATOM 464 CG ASN A 31 3.189 5.006 4.638 1.00 16.66 C ATOM 465 OD1 ASN A 31 2.873 6.012 4.004 1.00 50.00 O ATOM 466 ND2 ASN A 31 3.571 5.107 5.882 1.00 50.00 N ATOM 0 H ASN A 31 4.381 1.232 4.620 1.00 16.66 H new ATOM 0 HA ASN A 31 2.364 3.009 5.875 1.00 16.66 H new ATOM 0 HB2 ASN A 31 4.106 3.411 3.515 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.401 3.633 3.176 1.00 16.66 H new ATOM 0 HD21 ASN A 31 3.608 6.022 6.331 1.00 50.00 H new ATOM 0 HD22 ASN A 31 3.832 4.271 6.405 1.00 50.00 H new ATOM 473 N TRP A 32 0.527 2.034 4.284 1.00 16.66 N ATOM 474 CA TRP A 32 -0.526 1.150 3.786 1.00 16.66 C ATOM 475 C TRP A 32 -1.488 1.871 2.841 1.00 16.66 C ATOM 476 O TRP A 32 -1.947 2.973 3.119 1.00 16.66 O ATOM 477 CB TRP A 32 -1.227 0.615 5.030 1.00 16.66 C ATOM 478 CG TRP A 32 -0.316 0.970 6.129 1.00 16.66 C ATOM 479 CD1 TRP A 32 -0.304 2.106 6.849 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.821 0.233 6.516 1.00 16.66 C ATOM 481 NE1 TRP A 32 0.768 2.072 7.711 1.00 16.66 N ATOM 482 CE2 TRP A 32 1.502 0.927 7.531 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.303 -0.984 6.083 1.00 16.66 C ATOM 484 CZ2 TRP A 32 2.649 0.415 8.089 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.449 -1.498 6.627 1.00 16.66 C ATOM 486 CH2 TRP A 32 3.124 -0.803 7.625 1.00 16.66 C ATOM 0 H TRP A 32 0.219 2.976 4.527 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.114 0.340 3.184 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.209 1.070 5.162 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.380 -0.463 4.970 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -1.018 2.912 6.765 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.987 2.799 8.392 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.777 -1.531 5.315 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 3.169 0.949 8.871 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.831 -2.447 6.280 1.00 16.66 H new ATOM 0 HH2 TRP A 32 4.029 -1.217 8.044 1.00 16.66 H new ATOM 497 N TYR A 33 -1.760 1.246 1.699 1.00 16.66 N ATOM 498 CA TYR A 33 -2.650 1.849 0.696 1.00 16.66 C ATOM 499 C TYR A 33 -3.622 0.831 0.095 1.00 16.66 C ATOM 500 O TYR A 33 -3.284 -0.354 -0.003 1.00 16.66 O ATOM 501 CB TYR A 33 -1.787 2.398 -0.449 1.00 16.66 C ATOM 502 CG TYR A 33 -0.358 2.521 0.012 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.492 1.413 -0.061 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.118 3.733 0.519 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.814 1.519 0.371 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.435 3.839 0.951 1.00 16.66 C ATOM 507 CZ TYR A 33 2.285 2.737 0.879 1.00 50.00 C ATOM 508 OH TYR A 33 3.582 2.857 1.328 1.00 50.00 O ATOM 0 H TYR A 33 -1.385 0.333 1.441 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.228 2.629 1.192 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.846 1.735 -1.313 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.162 3.371 -0.767 1.00 16.66 H new ATOM 0 HD1 TYR A 33 0.125 0.475 -0.452 1.00 16.66 H new ATOM 0 HD2 TYR A 33 -0.538 4.589 0.575 1.00 16.66 H new ATOM 0 HE1 TYR A 33 2.473 0.665 0.314 1.00 16.66 H new ATOM 0 HE2 TYR A 33 1.800 4.777 1.343 1.00 16.66 H new ATOM 0 HH TYR A 33 3.887 3.780 1.205 1.00 50.00 H new ATOM 518 N HIS A 34 -4.803 1.296 -0.381 1.00 16.66 N ATOM 519 CA HIS A 34 -5.700 0.379 -1.046 1.00 16.66 C ATOM 520 C HIS A 34 -4.906 -0.174 -2.217 1.00 16.66 C ATOM 521 O HIS A 34 -4.069 0.532 -2.795 1.00 16.66 O ATOM 522 CB HIS A 34 -6.981 1.041 -1.617 1.00 16.66 C ATOM 523 CG HIS A 34 -7.389 2.320 -0.912 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.523 3.383 -0.624 1.00 16.66 N ATOM 525 CD2 HIS A 34 -8.628 2.736 -0.489 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.277 4.356 -0.053 1.00 16.66 C ATOM 527 NE2 HIS A 34 -8.553 4.006 0.049 1.00 16.66 N ATOM 0 H HIS A 34 -5.128 2.260 -0.312 1.00 16.66 H new ATOM 0 HA HIS A 34 -6.038 -0.364 -0.323 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.824 1.256 -2.674 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.803 0.328 -1.555 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -5.520 3.419 -0.808 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -9.533 2.152 -0.566 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -6.884 5.305 0.280 1.00 16.66 H new ATOM 536 N GLY A 35 -5.140 -1.411 -2.571 1.00 16.66 N ATOM 537 CA GLY A 35 -4.391 -1.987 -3.672 1.00 16.66 C ATOM 538 C GLY A 35 -4.405 -1.068 -4.879 1.00 16.66 C ATOM 539 O GLY A 35 -3.361 -0.783 -5.466 1.00 16.66 O ATOM 0 H GLY A 35 -5.822 -2.029 -2.132 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.362 -2.169 -3.361 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.818 -2.953 -3.941 1.00 16.66 H new ATOM 543 N ARG A 36 -5.584 -0.597 -5.238 1.00 16.66 N ATOM 544 CA ARG A 36 -5.709 0.301 -6.369 1.00 16.66 C ATOM 545 C ARG A 36 -5.258 1.687 -5.973 1.00 16.66 C ATOM 546 O ARG A 36 -4.962 2.523 -6.827 1.00 16.66 O ATOM 547 CB ARG A 36 -7.150 0.333 -6.887 1.00 16.66 C ATOM 548 CG ARG A 36 -8.100 0.767 -5.761 1.00 16.66 C ATOM 549 CD ARG A 36 -8.055 2.293 -5.577 1.00 50.00 C ATOM 550 NE ARG A 36 -9.405 2.818 -5.404 1.00 50.00 N ATOM 551 CZ ARG A 36 -10.163 3.130 -6.452 1.00 50.00 C ATOM 552 NH1 ARG A 36 -9.703 2.966 -7.662 1.00 50.00 N ATOM 553 NH2 ARG A 36 -11.366 3.601 -6.269 1.00 50.00 N ATOM 0 H ARG A 36 -6.461 -0.819 -4.768 1.00 16.66 H new ATOM 0 HA ARG A 36 -5.073 -0.064 -7.175 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.229 1.023 -7.727 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.435 -0.652 -7.256 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -9.117 0.453 -5.994 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.819 0.274 -4.830 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.445 2.544 -4.709 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.584 2.758 -6.443 1.00 50.00 H new ATOM 0 HE ARG A 36 -9.775 2.948 -4.462 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -8.762 2.599 -7.805 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -10.284 3.205 -8.465 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.725 3.730 -5.323 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -11.948 3.840 -7.072 1.00 50.00 H new ATOM 567 N CYS A 37 -5.204 1.932 -4.673 1.00 16.66 N ATOM 568 CA CYS A 37 -4.783 3.232 -4.202 1.00 16.66 C ATOM 569 C CYS A 37 -3.485 3.598 -4.888 1.00 16.66 C ATOM 570 O CYS A 37 -3.204 4.769 -5.147 1.00 16.66 O ATOM 571 CB CYS A 37 -4.576 3.215 -2.689 1.00 16.66 C ATOM 572 SG CYS A 37 -4.775 4.906 -2.011 1.00 16.66 S ATOM 0 H CYS A 37 -5.442 1.261 -3.943 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.554 3.966 -4.434 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.294 2.540 -2.223 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.582 2.834 -2.454 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.584 4.873 -0.994 1.00 16.66 H new ATOM 577 N VAL A 38 -2.698 2.570 -5.184 1.00 16.66 N ATOM 578 CA VAL A 38 -1.416 2.763 -5.849 1.00 16.66 C ATOM 579 C VAL A 38 -1.419 2.114 -7.231 1.00 16.66 C ATOM 580 O VAL A 38 -0.369 1.945 -7.851 1.00 16.66 O ATOM 581 CB VAL A 38 -0.301 2.192 -4.974 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.488 2.726 -3.564 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.368 0.666 -4.928 1.00 16.66 C ATOM 0 H VAL A 38 -2.925 1.598 -4.975 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.242 3.830 -5.991 1.00 16.66 H new ATOM 0 HB VAL A 38 0.663 2.486 -5.389 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.297 2.332 -2.919 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.435 3.815 -3.577 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.461 2.415 -3.183 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.436 0.285 -4.299 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.328 0.356 -4.516 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.260 0.266 -5.936 1.00 16.66 H new ATOM 593 N GLY A 39 -2.613 1.775 -7.715 1.00 16.66 N ATOM 594 CA GLY A 39 -2.750 1.173 -9.040 1.00 16.66 C ATOM 595 C GLY A 39 -2.148 -0.221 -9.085 1.00 16.66 C ATOM 596 O GLY A 39 -1.398 -0.551 -10.005 1.00 16.66 O ATOM 0 H GLY A 39 -3.492 1.905 -7.215 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.805 1.124 -9.311 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -2.260 1.806 -9.780 1.00 16.66 H new ATOM 600 N ILE A 40 -2.457 -1.030 -8.081 1.00 16.66 N ATOM 601 CA ILE A 40 -1.915 -2.381 -8.011 1.00 16.66 C ATOM 602 C ILE A 40 -3.004 -3.436 -8.180 1.00 16.66 C ATOM 603 O ILE A 40 -4.196 -3.138 -8.115 1.00 16.66 O ATOM 604 CB ILE A 40 -1.203 -2.566 -6.666 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.156 -3.232 -6.905 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.051 -3.425 -5.715 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.696 -3.779 -5.587 1.00 16.66 C ATOM 0 H ILE A 40 -3.075 -0.778 -7.309 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.207 -2.512 -8.830 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.058 -1.590 -6.203 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.054 -4.039 -7.631 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.857 -2.511 -7.326 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.527 -3.544 -4.767 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -3.010 -2.937 -5.541 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.219 -4.405 -6.162 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.663 -4.253 -5.758 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.813 -2.962 -4.875 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.002 -4.514 -5.185 1.00 16.66 H new ATOM 619 N LEU A 41 -2.570 -4.675 -8.386 1.00 16.66 N ATOM 620 CA LEU A 41 -3.492 -5.787 -8.554 1.00 16.66 C ATOM 621 C LEU A 41 -4.317 -5.998 -7.288 1.00 16.66 C ATOM 622 O LEU A 41 -3.993 -5.470 -6.225 1.00 16.66 O ATOM 623 CB LEU A 41 -2.742 -7.067 -8.927 1.00 25.00 C ATOM 624 CG LEU A 41 -2.149 -6.936 -10.337 1.00 25.00 C ATOM 625 CD1 LEU A 41 -0.970 -7.902 -10.486 1.00 50.00 C ATOM 626 CD2 LEU A 41 -3.214 -7.285 -11.385 1.00 50.00 C ATOM 0 H LEU A 41 -1.584 -4.932 -8.440 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.171 -5.542 -9.371 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -1.947 -7.256 -8.205 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.419 -7.920 -8.886 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.812 -5.910 -10.487 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.548 -7.810 -11.487 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.206 -7.661 -9.747 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -1.315 -8.924 -10.331 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.787 -7.190 -12.383 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.554 -8.309 -11.231 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -4.059 -6.604 -11.286 1.00 50.00 H new ATOM 638 N GLN A 42 -5.396 -6.755 -7.413 1.00 16.66 N ATOM 639 CA GLN A 42 -6.272 -7.013 -6.274 1.00 16.66 C ATOM 640 C GLN A 42 -5.678 -8.099 -5.396 1.00 16.66 C ATOM 641 O GLN A 42 -5.491 -7.917 -4.193 1.00 16.66 O ATOM 642 CB GLN A 42 -7.675 -7.409 -6.756 1.00 16.66 C ATOM 643 CG GLN A 42 -7.734 -8.911 -7.042 1.00 16.66 C ATOM 644 CD GLN A 42 -8.985 -9.241 -7.844 1.00 25.00 C ATOM 645 OE1 GLN A 42 -10.068 -9.394 -7.278 1.00 25.00 O ATOM 646 NE2 GLN A 42 -8.896 -9.355 -9.140 1.00 25.00 N ATOM 0 H GLN A 42 -5.687 -7.200 -8.283 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.361 -6.101 -5.684 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.414 -7.147 -5.999 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.929 -6.850 -7.657 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -6.846 -9.219 -7.594 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -7.736 -9.468 -6.105 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -7.996 -9.227 -9.603 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.726 -9.572 -9.691 1.00 25.00 H new ATOM 655 N SER A 43 -5.366 -9.225 -6.020 1.00 16.66 N ATOM 656 CA SER A 43 -4.773 -10.334 -5.313 1.00 16.66 C ATOM 657 C SER A 43 -3.417 -9.908 -4.796 1.00 16.66 C ATOM 658 O SER A 43 -2.903 -10.476 -3.834 1.00 16.66 O ATOM 659 CB SER A 43 -4.631 -11.537 -6.244 1.00 50.00 C ATOM 660 OG SER A 43 -5.925 -11.990 -6.625 1.00 50.00 O ATOM 0 H SER A 43 -5.516 -9.388 -7.016 1.00 16.66 H new ATOM 0 HA SER A 43 -5.411 -10.624 -4.478 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.054 -11.262 -7.127 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.086 -12.337 -5.743 1.00 50.00 H new ATOM 0 HG SER A 43 -5.839 -12.761 -7.224 1.00 50.00 H new ATOM 666 N GLU A 44 -2.847 -8.886 -5.441 1.00 16.66 N ATOM 667 CA GLU A 44 -1.540 -8.374 -5.048 1.00 16.66 C ATOM 668 C GLU A 44 -1.469 -8.294 -3.546 1.00 16.66 C ATOM 669 O GLU A 44 -0.396 -8.238 -2.961 1.00 16.66 O ATOM 670 CB GLU A 44 -1.298 -6.992 -5.654 1.00 16.66 C ATOM 671 CG GLU A 44 -0.054 -7.026 -6.554 1.00 16.66 C ATOM 672 CD GLU A 44 1.211 -7.042 -5.703 1.00 25.00 C ATOM 673 OE1 GLU A 44 1.116 -6.725 -4.529 1.00 50.00 O ATOM 674 OE2 GLU A 44 2.256 -7.370 -6.239 1.00 50.00 O ATOM 0 H GLU A 44 -3.271 -8.402 -6.233 1.00 16.66 H new ATOM 0 HA GLU A 44 -0.769 -9.050 -5.418 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.168 -6.682 -6.233 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.164 -6.256 -4.861 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.082 -7.909 -7.193 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.048 -6.157 -7.211 1.00 16.66 H new ATOM 681 N ALA A 45 -2.629 -8.291 -2.938 1.00 16.66 N ATOM 682 CA ALA A 45 -2.723 -8.231 -1.505 1.00 16.66 C ATOM 683 C ALA A 45 -2.232 -9.543 -0.874 1.00 16.66 C ATOM 684 O ALA A 45 -1.380 -9.531 0.015 1.00 16.66 O ATOM 685 CB ALA A 45 -4.185 -7.975 -1.141 1.00 25.00 C ATOM 0 H ALA A 45 -3.527 -8.330 -3.420 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.093 -7.429 -1.121 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.287 -7.925 -0.057 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.509 -7.032 -1.580 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.803 -8.786 -1.526 1.00 25.00 H new ATOM 691 N GLU A 46 -2.800 -10.669 -1.318 1.00 16.66 N ATOM 692 CA GLU A 46 -2.442 -11.984 -0.767 1.00 16.66 C ATOM 693 C GLU A 46 -1.274 -12.690 -1.472 1.00 16.66 C ATOM 694 O GLU A 46 -0.432 -13.302 -0.815 1.00 16.66 O ATOM 695 CB GLU A 46 -3.671 -12.897 -0.793 1.00 25.00 C ATOM 696 CG GLU A 46 -3.332 -14.246 -0.147 1.00 25.00 C ATOM 697 CD GLU A 46 -2.623 -15.155 -1.149 1.00 25.00 C ATOM 698 OE1 GLU A 46 -2.636 -14.834 -2.326 1.00 50.00 O ATOM 699 OE2 GLU A 46 -2.076 -16.158 -0.723 1.00 50.00 O ATOM 0 H GLU A 46 -3.506 -10.699 -2.053 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.100 -11.791 0.250 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.497 -12.426 -0.260 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.001 -13.049 -1.821 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -2.696 -14.089 0.724 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -4.244 -14.726 0.207 1.00 25.00 H new ATOM 706 N LEU A 47 -1.260 -12.663 -2.795 1.00 16.66 N ATOM 707 CA LEU A 47 -0.227 -13.371 -3.563 1.00 16.66 C ATOM 708 C LEU A 47 1.188 -12.984 -3.162 1.00 16.66 C ATOM 709 O LEU A 47 2.101 -13.804 -3.246 1.00 16.66 O ATOM 710 CB LEU A 47 -0.429 -13.115 -5.056 1.00 16.66 C ATOM 711 CG LEU A 47 -0.674 -11.619 -5.273 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.644 -10.845 -5.149 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.303 -11.389 -6.651 1.00 16.66 C ATOM 0 H LEU A 47 -1.944 -12.164 -3.364 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.339 -14.432 -3.339 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.448 -13.439 -5.616 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.275 -13.693 -5.427 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.361 -11.256 -4.509 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.458 -9.782 -5.305 1.00 16.66 H new ATOM 0 HD12 LEU A 47 1.063 -10.998 -4.155 1.00 16.66 H new ATOM 0 HD13 LEU A 47 1.349 -11.204 -5.899 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -1.475 -10.323 -6.799 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -0.630 -11.759 -7.424 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.252 -11.921 -6.711 1.00 16.66 H new ATOM 725 N ILE A 48 1.377 -11.759 -2.721 1.00 16.66 N ATOM 726 CA ILE A 48 2.705 -11.329 -2.312 1.00 16.66 C ATOM 727 C ILE A 48 2.935 -11.710 -0.873 1.00 16.66 C ATOM 728 O ILE A 48 2.047 -12.221 -0.190 1.00 16.66 O ATOM 729 CB ILE A 48 2.889 -9.818 -2.422 1.00 25.00 C ATOM 730 CG1 ILE A 48 1.688 -9.145 -1.785 1.00 25.00 C ATOM 731 CG2 ILE A 48 3.024 -9.370 -3.882 1.00 25.00 C ATOM 732 CD1 ILE A 48 1.775 -9.214 -0.273 1.00 25.00 C ATOM 0 H ILE A 48 0.647 -11.052 -2.636 1.00 16.66 H new ATOM 0 HA ILE A 48 3.414 -11.818 -2.979 1.00 16.66 H new ATOM 0 HB ILE A 48 3.808 -9.535 -1.909 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.636 -8.104 -2.104 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.772 -9.628 -2.124 1.00 25.00 H new ATOM 0 HG21 ILE A 48 3.153 -8.288 -3.920 1.00 25.00 H new ATOM 0 HG22 ILE A 48 3.890 -9.855 -4.333 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.125 -9.647 -4.432 1.00 25.00 H new ATOM 0 HD11 ILE A 48 0.904 -8.726 0.164 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.803 -10.257 0.043 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.681 -8.709 0.063 1.00 25.00 H new ATOM 744 N ASP A 49 4.143 -11.473 -0.437 1.00 25.00 N ATOM 745 CA ASP A 49 4.545 -11.795 0.910 1.00 25.00 C ATOM 746 C ASP A 49 5.326 -10.645 1.512 1.00 25.00 C ATOM 747 O ASP A 49 5.022 -10.166 2.604 1.00 25.00 O ATOM 748 CB ASP A 49 5.432 -13.002 0.819 1.00 25.00 C ATOM 749 CG ASP A 49 5.666 -13.608 2.198 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.032 -13.155 3.138 1.00 50.00 O ATOM 751 OD2 ASP A 49 6.473 -14.519 2.296 1.00 50.00 O ATOM 0 H ASP A 49 4.878 -11.051 -1.004 1.00 25.00 H new ATOM 0 HA ASP A 49 3.674 -11.982 1.538 1.00 25.00 H new ATOM 0 HB2 ASP A 49 4.977 -13.744 0.163 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.387 -12.724 0.372 1.00 25.00 H new ATOM 756 N GLU A 50 6.335 -10.207 0.773 1.00 16.66 N ATOM 757 CA GLU A 50 7.168 -9.117 1.202 1.00 16.66 C ATOM 758 C GLU A 50 6.851 -7.914 0.336 1.00 16.66 C ATOM 759 O GLU A 50 7.715 -7.392 -0.369 1.00 16.66 O ATOM 760 CB GLU A 50 8.637 -9.506 1.047 1.00 50.00 C ATOM 761 CG GLU A 50 9.497 -8.538 1.845 1.00 50.00 C ATOM 762 CD GLU A 50 10.975 -8.819 1.595 1.00 50.00 C ATOM 763 OE1 GLU A 50 11.264 -9.714 0.818 1.00 50.00 O ATOM 764 OE2 GLU A 50 11.795 -8.135 2.183 1.00 50.00 O ATOM 0 H GLU A 50 6.590 -10.601 -0.133 1.00 16.66 H new ATOM 0 HA GLU A 50 6.981 -8.880 2.250 1.00 16.66 H new ATOM 0 HB2 GLU A 50 8.795 -10.526 1.398 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.923 -9.483 -0.005 1.00 50.00 H new ATOM 0 HG2 GLU A 50 9.261 -7.512 1.562 1.00 50.00 H new ATOM 0 HG3 GLU A 50 9.276 -8.634 2.908 1.00 50.00 H new ATOM 771 N TYR A 51 5.594 -7.489 0.381 1.00 16.66 N ATOM 772 CA TYR A 51 5.168 -6.364 -0.416 1.00 16.66 C ATOM 773 C TYR A 51 5.850 -5.107 0.047 1.00 16.66 C ATOM 774 O TYR A 51 6.065 -4.891 1.239 1.00 16.66 O ATOM 775 CB TYR A 51 3.660 -6.157 -0.316 1.00 16.66 C ATOM 776 CG TYR A 51 3.341 -4.761 -0.799 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.465 -3.682 0.086 1.00 16.66 C ATOM 778 CD2 TYR A 51 2.944 -4.538 -2.120 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.187 -2.382 -0.347 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.666 -3.236 -2.554 1.00 16.66 C ATOM 781 CZ TYR A 51 2.787 -2.160 -1.670 1.00 16.66 C ATOM 782 OH TYR A 51 2.502 -0.882 -2.102 1.00 16.66 O ATOM 0 H TYR A 51 4.864 -7.907 0.958 1.00 16.66 H new ATOM 0 HA TYR A 51 5.436 -6.579 -1.451 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.134 -6.897 -0.919 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.326 -6.289 0.713 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.776 -3.855 1.106 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.852 -5.368 -2.805 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.281 -1.552 0.337 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.357 -3.063 -3.574 1.00 16.66 H new ATOM 0 HH TYR A 51 2.283 -0.317 -1.331 1.00 16.66 H new ATOM 792 N VAL A 52 6.155 -4.268 -0.916 1.00 16.66 N ATOM 793 CA VAL A 52 6.782 -3.000 -0.635 1.00 16.66 C ATOM 794 C VAL A 52 5.937 -1.893 -1.216 1.00 16.66 C ATOM 795 O VAL A 52 5.153 -2.117 -2.135 1.00 16.66 O ATOM 796 CB VAL A 52 8.190 -2.945 -1.193 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.902 -1.744 -0.557 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.915 -4.258 -0.851 1.00 50.00 C ATOM 0 H VAL A 52 5.977 -4.443 -1.905 1.00 16.66 H new ATOM 0 HA VAL A 52 6.857 -2.875 0.445 1.00 16.66 H new ATOM 0 HB VAL A 52 8.183 -2.830 -2.277 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.920 -1.679 -0.941 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.363 -0.829 -0.803 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.930 -1.869 0.525 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.929 -4.228 -1.249 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.953 -4.381 0.231 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.377 -5.097 -1.293 1.00 50.00 H new ATOM 808 N CYS A 53 6.079 -0.707 -0.663 1.00 16.66 N ATOM 809 CA CYS A 53 5.316 0.403 -1.094 1.00 16.66 C ATOM 810 C CYS A 53 5.969 1.072 -2.252 1.00 16.66 C ATOM 811 O CYS A 53 7.162 0.902 -2.509 1.00 16.66 O ATOM 812 CB CYS A 53 5.142 1.388 0.047 1.00 16.66 C ATOM 813 SG CYS A 53 6.763 1.799 0.868 1.00 16.66 S ATOM 0 H CYS A 53 6.730 -0.504 0.095 1.00 16.66 H new ATOM 0 HA CYS A 53 4.336 0.047 -1.410 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.685 2.303 -0.330 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.457 0.970 0.785 1.00 16.66 H new ATOM 0 HG CYS A 53 7.060 3.045 0.643 1.00 16.66 H new ATOM 818 N PRO A 54 5.209 1.820 -2.957 1.00 16.66 N ATOM 819 CA PRO A 54 5.701 2.539 -4.134 1.00 16.66 C ATOM 820 C PRO A 54 6.474 3.786 -3.734 1.00 16.66 C ATOM 821 O PRO A 54 7.325 4.274 -4.476 1.00 16.66 O ATOM 822 CB PRO A 54 4.407 2.843 -4.841 1.00 16.66 C ATOM 823 CG PRO A 54 3.454 3.136 -3.754 1.00 16.66 C ATOM 824 CD PRO A 54 3.769 2.084 -2.716 1.00 16.66 C ATOM 0 HA PRO A 54 6.412 1.990 -4.752 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.513 3.692 -5.516 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.075 1.997 -5.443 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.592 4.143 -3.360 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.421 3.066 -4.096 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.586 2.444 -1.704 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.164 1.187 -2.850 1.00 16.66 H new ATOM 832 N GLN A 55 6.191 4.269 -2.532 1.00 16.66 N ATOM 833 CA GLN A 55 6.889 5.429 -2.006 1.00 16.66 C ATOM 834 C GLN A 55 8.263 5.000 -1.520 1.00 16.66 C ATOM 835 O GLN A 55 9.223 5.769 -1.561 1.00 16.66 O ATOM 836 CB GLN A 55 6.101 6.051 -0.851 1.00 16.66 C ATOM 837 CG GLN A 55 4.782 6.615 -1.379 1.00 16.66 C ATOM 838 CD GLN A 55 3.968 7.197 -0.228 1.00 50.00 C ATOM 839 OE1 GLN A 55 4.199 6.856 0.931 1.00 50.00 O ATOM 840 NE2 GLN A 55 3.026 8.063 -0.481 1.00 50.00 N ATOM 0 H GLN A 55 5.487 3.877 -1.907 1.00 16.66 H new ATOM 0 HA GLN A 55 6.990 6.175 -2.794 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.907 5.301 -0.084 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.686 6.843 -0.383 1.00 16.66 H new ATOM 0 HG2 GLN A 55 4.979 7.387 -2.123 1.00 16.66 H new ATOM 0 HG3 GLN A 55 4.214 5.829 -1.877 1.00 16.66 H new ATOM 0 HE21 GLN A 55 2.837 8.344 -1.443 1.00 50.00 H new ATOM 0 HE22 GLN A 55 2.479 8.459 0.283 1.00 50.00 H new ATOM 849 N CYS A 56 8.340 3.754 -1.055 1.00 16.66 N ATOM 850 CA CYS A 56 9.592 3.207 -0.554 1.00 16.66 C ATOM 851 C CYS A 56 10.442 2.651 -1.697 1.00 16.66 C ATOM 852 O CYS A 56 11.647 2.896 -1.763 1.00 16.66 O ATOM 853 CB CYS A 56 9.322 2.080 0.455 1.00 16.66 C ATOM 854 SG CYS A 56 7.530 1.973 0.879 1.00 16.66 S ATOM 0 H CYS A 56 7.551 3.109 -1.016 1.00 16.66 H new ATOM 0 HA CYS A 56 10.132 4.018 -0.065 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.657 1.129 0.040 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.902 2.254 1.361 1.00 16.66 H new ATOM 0 HG CYS A 56 7.294 0.848 1.486 1.00 16.66 H new ATOM 859 N GLN A 57 9.812 1.881 -2.581 1.00 16.66 N ATOM 860 CA GLN A 57 10.529 1.274 -3.699 1.00 16.66 C ATOM 861 C GLN A 57 11.362 2.314 -4.441 1.00 16.66 C ATOM 862 O GLN A 57 12.331 1.974 -5.115 1.00 16.66 O ATOM 863 CB GLN A 57 9.544 0.594 -4.663 1.00 25.00 C ATOM 864 CG GLN A 57 8.970 1.613 -5.654 1.00 25.00 C ATOM 865 CD GLN A 57 7.905 0.949 -6.520 1.00 50.00 C ATOM 866 OE1 GLN A 57 7.724 -0.268 -6.460 1.00 50.00 O ATOM 867 NE2 GLN A 57 7.184 1.678 -7.328 1.00 50.00 N ATOM 0 H GLN A 57 8.816 1.664 -2.546 1.00 16.66 H new ATOM 0 HA GLN A 57 11.204 0.519 -3.298 1.00 16.66 H new ATOM 0 HB2 GLN A 57 10.050 -0.204 -5.206 1.00 25.00 H new ATOM 0 HB3 GLN A 57 8.734 0.132 -4.098 1.00 25.00 H new ATOM 0 HG2 GLN A 57 8.539 2.456 -5.114 1.00 25.00 H new ATOM 0 HG3 GLN A 57 9.767 2.011 -6.283 1.00 25.00 H new ATOM 0 HE21 GLN A 57 7.334 2.686 -7.377 1.00 50.00 H new ATOM 0 HE22 GLN A 57 6.470 1.240 -7.910 1.00 50.00 H new ATOM 876 N SER A 58 10.982 3.579 -4.315 1.00 25.00 N ATOM 877 CA SER A 58 11.715 4.643 -4.988 1.00 25.00 C ATOM 878 C SER A 58 13.198 4.557 -4.644 1.00 25.00 C ATOM 879 O SER A 58 14.056 4.818 -5.487 1.00 25.00 O ATOM 880 CB SER A 58 11.167 6.005 -4.562 1.00 50.00 C ATOM 881 OG SER A 58 9.766 6.044 -4.802 1.00 50.00 O ATOM 0 H SER A 58 10.183 3.890 -3.762 1.00 25.00 H new ATOM 0 HA SER A 58 11.591 4.527 -6.065 1.00 25.00 H new ATOM 0 HB2 SER A 58 11.371 6.178 -3.505 1.00 50.00 H new ATOM 0 HB3 SER A 58 11.665 6.800 -5.117 1.00 50.00 H new ATOM 0 HG SER A 58 9.411 6.916 -4.528 1.00 50.00 H new ATOM 887 N THR A 59 13.490 4.183 -3.403 1.00 50.00 N ATOM 888 CA THR A 59 14.872 4.058 -2.957 1.00 50.00 C ATOM 889 C THR A 59 15.476 2.733 -3.420 1.00 50.00 C ATOM 890 O THR A 59 16.696 2.603 -3.524 1.00 50.00 O ATOM 891 CB THR A 59 14.937 4.145 -1.431 1.00 50.00 C ATOM 892 OG1 THR A 59 14.268 3.025 -0.866 1.00 50.00 O ATOM 893 CG2 THR A 59 14.263 5.435 -0.961 1.00 50.00 C ATOM 0 H THR A 59 12.793 3.962 -2.692 1.00 50.00 H new ATOM 0 HA THR A 59 15.447 4.874 -3.395 1.00 50.00 H new ATOM 0 HB THR A 59 15.979 4.146 -1.111 1.00 50.00 H new ATOM 0 HG1 THR A 59 13.317 3.058 -1.102 1.00 50.00 H new ATOM 0 HG21 THR A 59 14.310 5.495 0.126 1.00 50.00 H new ATOM 0 HG22 THR A 59 14.777 6.293 -1.395 1.00 50.00 H new ATOM 0 HG23 THR A 59 13.221 5.438 -1.279 1.00 50.00 H new ATOM 901 N GLU A 60 14.618 1.750 -3.688 1.00 50.00 N ATOM 902 CA GLU A 60 15.084 0.436 -4.131 1.00 50.00 C ATOM 903 C GLU A 60 14.858 0.254 -5.630 1.00 50.00 C ATOM 904 O GLU A 60 13.985 0.887 -6.220 1.00 50.00 O ATOM 905 CB GLU A 60 14.341 -0.662 -3.368 1.00 50.00 C ATOM 906 CG GLU A 60 14.615 -0.518 -1.870 1.00 50.00 C ATOM 907 CD GLU A 60 13.941 -1.653 -1.106 1.00 50.00 C ATOM 908 OE1 GLU A 60 13.171 -2.377 -1.716 1.00 50.00 O ATOM 909 OE2 GLU A 60 14.205 -1.782 0.078 1.00 50.00 O ATOM 0 H GLU A 60 13.605 1.836 -3.607 1.00 50.00 H new ATOM 0 HA GLU A 60 16.153 0.367 -3.929 1.00 50.00 H new ATOM 0 HB2 GLU A 60 13.270 -0.593 -3.561 1.00 50.00 H new ATOM 0 HB3 GLU A 60 14.665 -1.643 -3.715 1.00 50.00 H new ATOM 0 HG2 GLU A 60 15.689 -0.532 -1.685 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.242 0.443 -1.514 1.00 50.00 H new ATOM 916 N ASP A 61 15.653 -0.619 -6.240 1.00 50.00 N ATOM 917 CA ASP A 61 15.529 -0.880 -7.670 1.00 50.00 C ATOM 918 C ASP A 61 15.457 0.428 -8.451 1.00 50.00 C ATOM 919 O ASP A 61 14.632 0.580 -9.351 1.00 50.00 O ATOM 920 CB ASP A 61 14.271 -1.708 -7.941 1.00 50.00 C ATOM 921 CG ASP A 61 14.226 -2.123 -9.408 1.00 50.00 C ATOM 922 OD1 ASP A 61 15.186 -1.850 -10.110 1.00 50.00 O ATOM 923 OD2 ASP A 61 13.232 -2.706 -9.808 1.00 50.00 O ATOM 0 H ASP A 61 16.384 -1.154 -5.771 1.00 50.00 H new ATOM 0 HA ASP A 61 16.408 -1.435 -7.996 1.00 50.00 H new ATOM 0 HB2 ASP A 61 14.263 -2.592 -7.304 1.00 50.00 H new ATOM 0 HB3 ASP A 61 13.383 -1.128 -7.691 1.00 50.00 H new ATOM 928 N ALA A 62 16.327 1.369 -8.099 1.00 50.00 N ATOM 929 CA ALA A 62 16.353 2.661 -8.775 1.00 50.00 C ATOM 930 C ALA A 62 16.625 2.482 -10.264 1.00 50.00 C ATOM 931 O ALA A 62 15.733 2.021 -10.959 1.00 0.00 O ATOM 932 CB ALA A 62 17.434 3.551 -8.160 1.00 50.00 C ATOM 933 OXT ALA A 62 17.722 2.807 -10.690 1.00 0.00 O ATOM 0 H ALA A 62 17.018 1.263 -7.356 1.00 50.00 H new ATOM 0 HA ALA A 62 15.379 3.134 -8.650 1.00 50.00 H new ATOM 0 HB1 ALA A 62 17.447 4.514 -8.671 1.00 50.00 H new ATOM 0 HB2 ALA A 62 17.221 3.704 -7.102 1.00 50.00 H new ATOM 0 HB3 ALA A 62 18.406 3.070 -8.268 1.00 50.00 H new TER 939 ALA A 62