USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 345 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 15 GLN : amide:sc= 0.604 K(o=-2.6,f=-3.3) USER MOD Set 1.2: A 18 ASN : amide:sc= -3.16! K(o=-2.6!,f=-3.3) USER MOD Set 2.1: A 12 SER OG : rot -72:sc= 1.57 USER MOD Set 2.2: A 14 TYR OH : rot -31:sc= 2.38 USER MOD Set 2.3: B 3 ASN : amide:sc= -6.1! C(o=-2.2!,f=-11!) USER MOD Set 3.1: A 5 GLN : amide:sc= 0.308 K(o=1.5,f=-2.3) USER MOD Set 3.2: A 9 SER OG : rot -140:sc= 1.21 USER MOD Single : A 8 THR OG1 : rot 147:sc= -1.39 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0777 X(o=-0.078,f=-0.24) USER MOD Single : B 1 PHE N :NH3+ -142:sc= 1.31 (180deg=0.142) USER MOD Single : B 4 GLN : amide:sc= -4.7! C(o=-4.7!,f=-13!) USER MOD Single : B 5 HIS : no HE2:sc= 0.584 K(o=0.58,f=-3.6!) USER MOD Single : B 10 HIS :FLIP no HD1:sc= -0.605 F(o=-1.3,f=-0.6) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -0.664 -5.185 -2.264 1.00 0.71 N ATOM 9 CA ILE A 2 0.502 -4.350 -1.747 1.00 0.58 C ATOM 10 C ILE A 2 1.703 -5.278 -1.344 1.00 0.71 C ATOM 11 O ILE A 2 2.770 -5.331 -1.924 1.00 1.14 O ATOM 12 CB ILE A 2 0.053 -3.512 -0.474 1.00 0.29 C ATOM 13 CG1 ILE A 2 -1.400 -2.993 -0.504 1.00 0.90 C ATOM 14 CG2 ILE A 2 0.908 -2.252 -0.416 1.00 1.57 C ATOM 15 CD1 ILE A 2 -1.844 -2.856 0.977 1.00 0.58 C ATOM 0 HA ILE A 2 0.815 -3.674 -2.542 1.00 0.58 H new ATOM 0 HB ILE A 2 0.158 -4.196 0.368 1.00 0.29 H new ATOM 0 HG12 ILE A 2 -1.460 -2.034 -1.018 1.00 0.90 H new ATOM 0 HG13 ILE A 2 -2.049 -3.684 -1.042 1.00 0.90 H new ATOM 0 HG21 ILE A 2 0.620 -1.657 0.450 1.00 1.57 H new ATOM 0 HG22 ILE A 2 1.959 -2.529 -0.333 1.00 1.57 H new ATOM 0 HG23 ILE A 2 0.757 -1.668 -1.324 1.00 1.57 H new ATOM 0 HD11 ILE A 2 -2.870 -2.490 1.017 1.00 0.58 H new ATOM 0 HD12 ILE A 2 -1.786 -3.829 1.466 1.00 0.58 H new ATOM 0 HD13 ILE A 2 -1.188 -2.153 1.490 1.00 0.58 H new ATOM 27 N VAL A 3 1.446 -6.008 -0.305 1.00 0.41 N ATOM 28 CA VAL A 3 2.364 -7.003 0.352 1.00 0.38 C ATOM 29 C VAL A 3 3.759 -7.394 -0.195 1.00 0.24 C ATOM 30 O VAL A 3 4.647 -6.563 -0.202 1.00 0.25 O ATOM 31 CB VAL A 3 1.473 -8.286 0.558 1.00 0.59 C ATOM 32 CG1 VAL A 3 0.399 -8.014 1.604 1.00 0.55 C ATOM 33 CG2 VAL A 3 0.723 -8.602 -0.771 1.00 1.14 C ATOM 0 H VAL A 3 0.544 -5.953 0.169 1.00 0.41 H new ATOM 0 HA VAL A 3 2.729 -6.465 1.227 1.00 0.38 H new ATOM 0 HB VAL A 3 2.119 -9.108 0.867 1.00 0.59 H new ATOM 0 HG11 VAL A 3 -0.212 -8.907 1.739 1.00 0.55 H new ATOM 0 HG12 VAL A 3 0.871 -7.751 2.550 1.00 0.55 H new ATOM 0 HG13 VAL A 3 -0.232 -7.190 1.272 1.00 0.55 H new ATOM 0 HG21 VAL A 3 0.104 -9.489 -0.637 1.00 1.14 H new ATOM 0 HG22 VAL A 3 0.091 -7.756 -1.042 1.00 1.14 H new ATOM 0 HG23 VAL A 3 1.449 -8.782 -1.564 1.00 1.14 H new ATOM 43 N GLU A 4 3.937 -8.610 -0.636 1.00 0.42 N ATOM 44 CA GLU A 4 5.255 -9.096 -1.173 1.00 0.64 C ATOM 45 C GLU A 4 5.939 -8.323 -2.334 1.00 0.98 C ATOM 46 O GLU A 4 6.896 -8.774 -2.939 1.00 1.64 O ATOM 47 CB GLU A 4 5.015 -10.600 -1.539 1.00 1.00 C ATOM 48 CG GLU A 4 4.500 -11.421 -0.263 1.00 2.15 C ATOM 49 CD GLU A 4 3.008 -11.368 0.004 1.00 2.47 C ATOM 50 OE1 GLU A 4 2.248 -11.025 -0.876 1.00 1.98 O ATOM 51 OE2 GLU A 4 2.611 -11.678 1.108 1.00 3.59 O ATOM 0 H GLU A 4 3.200 -9.316 -0.649 1.00 0.42 H new ATOM 0 HA GLU A 4 5.994 -8.921 -0.391 1.00 0.64 H new ATOM 0 HB2 GLU A 4 4.282 -10.671 -2.343 1.00 1.00 H new ATOM 0 HB3 GLU A 4 5.940 -11.040 -1.911 1.00 1.00 H new ATOM 0 HG2 GLU A 4 4.790 -12.464 -0.386 1.00 2.15 H new ATOM 0 HG3 GLU A 4 5.020 -11.047 0.619 1.00 2.15 H new ATOM 58 N GLN A 5 5.430 -7.162 -2.610 1.00 0.67 N ATOM 59 CA GLN A 5 5.963 -6.271 -3.681 1.00 0.95 C ATOM 60 C GLN A 5 6.289 -4.900 -3.025 1.00 0.83 C ATOM 61 O GLN A 5 7.296 -4.291 -3.321 1.00 0.94 O ATOM 62 CB GLN A 5 4.866 -6.194 -4.766 1.00 1.16 C ATOM 63 CG GLN A 5 5.418 -5.458 -6.043 1.00 2.08 C ATOM 64 CD GLN A 5 6.584 -6.175 -6.712 1.00 3.43 C ATOM 65 OE1 GLN A 5 7.724 -6.073 -6.329 1.00 4.44 O ATOM 66 NE2 GLN A 5 6.386 -6.927 -7.730 1.00 3.88 N ATOM 0 H GLN A 5 4.628 -6.773 -2.115 1.00 0.67 H new ATOM 0 HA GLN A 5 6.880 -6.629 -4.149 1.00 0.95 H new ATOM 0 HB2 GLN A 5 4.534 -7.198 -5.030 1.00 1.16 H new ATOM 0 HB3 GLN A 5 3.997 -5.663 -4.378 1.00 1.16 H new ATOM 0 HG2 GLN A 5 4.609 -5.348 -6.765 1.00 2.08 H new ATOM 0 HG3 GLN A 5 5.734 -4.453 -5.763 1.00 2.08 H new ATOM 0 HE21 GLN A 5 5.442 -7.050 -8.097 1.00 3.88 H new ATOM 0 HE22 GLN A 5 7.172 -7.403 -8.173 1.00 3.88 H new ATOM 75 N CYS A 6 5.438 -4.454 -2.138 1.00 0.65 N ATOM 76 CA CYS A 6 5.641 -3.132 -1.438 1.00 0.56 C ATOM 77 C CYS A 6 6.323 -3.204 -0.045 1.00 0.42 C ATOM 78 O CYS A 6 6.964 -2.271 0.396 1.00 0.51 O ATOM 79 CB CYS A 6 4.259 -2.522 -1.327 1.00 0.62 C ATOM 80 SG CYS A 6 3.259 -2.334 -2.827 1.00 1.02 S ATOM 0 H CYS A 6 4.593 -4.953 -1.859 1.00 0.65 H new ATOM 0 HA CYS A 6 6.341 -2.534 -2.022 1.00 0.56 H new ATOM 0 HB2 CYS A 6 3.687 -3.128 -0.624 1.00 0.62 H new ATOM 0 HB3 CYS A 6 4.370 -1.534 -0.880 1.00 0.62 H new ATOM 86 N CYS A 7 6.162 -4.322 0.605 1.00 0.28 N ATOM 87 CA CYS A 7 6.751 -4.550 1.972 1.00 0.26 C ATOM 88 C CYS A 7 7.982 -5.501 1.983 1.00 0.41 C ATOM 89 O CYS A 7 8.521 -5.863 3.008 1.00 0.57 O ATOM 90 CB CYS A 7 5.549 -5.069 2.786 1.00 0.22 C ATOM 91 SG CYS A 7 5.851 -5.791 4.422 1.00 0.38 S ATOM 0 H CYS A 7 5.633 -5.115 0.242 1.00 0.28 H new ATOM 0 HA CYS A 7 7.183 -3.644 2.396 1.00 0.26 H new ATOM 0 HB2 CYS A 7 4.854 -4.239 2.914 1.00 0.22 H new ATOM 0 HB3 CYS A 7 5.041 -5.820 2.182 1.00 0.22 H new ATOM 97 N THR A 8 8.372 -5.867 0.801 1.00 0.52 N ATOM 98 CA THR A 8 9.553 -6.792 0.549 1.00 0.66 C ATOM 99 C THR A 8 10.473 -6.288 -0.567 1.00 1.08 C ATOM 100 O THR A 8 11.682 -6.309 -0.479 1.00 1.72 O ATOM 101 CB THR A 8 9.056 -8.164 0.140 1.00 0.58 C ATOM 102 OG1 THR A 8 8.174 -7.821 -0.912 1.00 1.99 O ATOM 103 CG2 THR A 8 8.083 -8.749 1.132 1.00 1.50 C ATOM 0 H THR A 8 7.910 -5.558 -0.054 1.00 0.52 H new ATOM 0 HA THR A 8 10.117 -6.828 1.481 1.00 0.66 H new ATOM 0 HB THR A 8 9.894 -8.841 -0.024 1.00 0.58 H new ATOM 0 HG1 THR A 8 8.179 -8.531 -1.587 1.00 1.99 H new ATOM 0 HG21 THR A 8 7.760 -9.732 0.789 1.00 1.50 H new ATOM 0 HG22 THR A 8 8.568 -8.845 2.104 1.00 1.50 H new ATOM 0 HG23 THR A 8 7.217 -8.093 1.222 1.00 1.50 H new ATOM 111 N SER A 9 9.813 -5.862 -1.604 1.00 0.67 N ATOM 112 CA SER A 9 10.447 -5.309 -2.856 1.00 0.87 C ATOM 113 C SER A 9 10.235 -3.769 -2.988 1.00 1.13 C ATOM 114 O SER A 9 10.383 -3.069 -2.005 1.00 2.02 O ATOM 115 CB SER A 9 9.813 -6.143 -3.994 1.00 0.80 C ATOM 116 OG SER A 9 10.264 -5.656 -5.255 1.00 0.99 O ATOM 0 H SER A 9 8.794 -5.872 -1.645 1.00 0.67 H new ATOM 0 HA SER A 9 11.533 -5.400 -2.867 1.00 0.87 H new ATOM 0 HB2 SER A 9 10.082 -7.193 -3.882 1.00 0.80 H new ATOM 0 HB3 SER A 9 8.726 -6.085 -3.938 1.00 0.80 H new ATOM 0 HG SER A 9 9.522 -5.669 -5.895 1.00 0.99 H new ATOM 122 N ILE A 10 9.917 -3.266 -4.148 1.00 0.73 N ATOM 123 CA ILE A 10 9.698 -1.777 -4.361 1.00 0.89 C ATOM 124 C ILE A 10 8.368 -1.410 -5.061 1.00 0.53 C ATOM 125 O ILE A 10 8.253 -1.343 -6.269 1.00 0.58 O ATOM 126 CB ILE A 10 10.900 -1.204 -5.183 1.00 1.23 C ATOM 127 CG1 ILE A 10 12.189 -1.372 -4.350 1.00 1.67 C ATOM 128 CG2 ILE A 10 10.651 0.322 -5.389 1.00 1.10 C ATOM 129 CD1 ILE A 10 13.436 -1.038 -5.211 1.00 2.25 C ATOM 0 H ILE A 10 9.793 -3.828 -4.990 1.00 0.73 H new ATOM 0 HA ILE A 10 9.636 -1.331 -3.368 1.00 0.89 H new ATOM 0 HB ILE A 10 10.995 -1.720 -6.139 1.00 1.23 H new ATOM 0 HG12 ILE A 10 12.155 -0.718 -3.479 1.00 1.67 H new ATOM 0 HG13 ILE A 10 12.259 -2.394 -3.978 1.00 1.67 H new ATOM 0 HG21 ILE A 10 11.474 0.751 -5.960 1.00 1.10 H new ATOM 0 HG22 ILE A 10 9.717 0.468 -5.932 1.00 1.10 H new ATOM 0 HG23 ILE A 10 10.587 0.814 -4.419 1.00 1.10 H new ATOM 0 HD11 ILE A 10 14.337 -1.161 -4.610 1.00 2.25 H new ATOM 0 HD12 ILE A 10 13.477 -1.710 -6.068 1.00 2.25 H new ATOM 0 HD13 ILE A 10 13.371 -0.008 -5.561 1.00 2.25 H new ATOM 141 N CYS A 11 7.376 -1.173 -4.262 1.00 0.41 N ATOM 142 CA CYS A 11 6.022 -0.810 -4.789 1.00 0.38 C ATOM 143 C CYS A 11 5.281 0.226 -3.911 1.00 0.98 C ATOM 144 O CYS A 11 4.856 -0.070 -2.817 1.00 1.81 O ATOM 145 CB CYS A 11 5.351 -2.175 -4.918 1.00 0.95 C ATOM 146 SG CYS A 11 3.561 -2.394 -4.941 1.00 1.66 S ATOM 0 H CYS A 11 7.438 -1.214 -3.245 1.00 0.41 H new ATOM 0 HA CYS A 11 6.038 -0.278 -5.740 1.00 0.38 H new ATOM 0 HB2 CYS A 11 5.728 -2.619 -5.839 1.00 0.95 H new ATOM 0 HB3 CYS A 11 5.726 -2.783 -4.094 1.00 0.95 H new ATOM 152 N SER A 12 5.143 1.436 -4.381 1.00 0.80 N ATOM 153 CA SER A 12 4.424 2.466 -3.542 1.00 1.56 C ATOM 154 C SER A 12 3.039 3.027 -3.875 1.00 1.30 C ATOM 155 O SER A 12 2.151 2.287 -4.207 1.00 1.64 O ATOM 156 CB SER A 12 5.484 3.577 -3.358 1.00 2.34 C ATOM 157 OG SER A 12 5.424 4.461 -4.475 1.00 1.66 O ATOM 0 H SER A 12 5.484 1.761 -5.286 1.00 0.80 H new ATOM 0 HA SER A 12 4.078 1.924 -2.662 1.00 1.56 H new ATOM 0 HB2 SER A 12 5.300 4.124 -2.434 1.00 2.34 H new ATOM 0 HB3 SER A 12 6.479 3.139 -3.277 1.00 2.34 H new ATOM 0 HG SER A 12 5.798 4.017 -5.264 1.00 1.66 H new ATOM 163 N LEU A 13 2.883 4.305 -3.766 1.00 0.99 N ATOM 164 CA LEU A 13 1.629 5.099 -4.008 1.00 0.63 C ATOM 165 C LEU A 13 0.629 4.379 -4.892 1.00 0.70 C ATOM 166 O LEU A 13 -0.516 4.110 -4.580 1.00 0.74 O ATOM 167 CB LEU A 13 2.133 6.454 -4.598 1.00 0.29 C ATOM 168 CG LEU A 13 1.005 7.298 -5.219 1.00 0.77 C ATOM 169 CD1 LEU A 13 -0.045 7.631 -4.165 1.00 1.14 C ATOM 170 CD2 LEU A 13 1.618 8.616 -5.678 1.00 1.07 C ATOM 0 H LEU A 13 3.659 4.905 -3.487 1.00 0.99 H new ATOM 0 HA LEU A 13 1.059 5.254 -3.092 1.00 0.63 H new ATOM 0 HB2 LEU A 13 2.617 7.029 -3.809 1.00 0.29 H new ATOM 0 HB3 LEU A 13 2.889 6.254 -5.357 1.00 0.29 H new ATOM 0 HG LEU A 13 0.544 6.746 -6.038 1.00 0.77 H new ATOM 0 HD11 LEU A 13 -0.837 8.228 -4.617 1.00 1.14 H new ATOM 0 HD12 LEU A 13 -0.468 6.708 -3.768 1.00 1.14 H new ATOM 0 HD13 LEU A 13 0.418 8.195 -3.356 1.00 1.14 H new ATOM 0 HD21 LEU A 13 0.845 9.241 -6.125 1.00 1.07 H new ATOM 0 HD22 LEU A 13 2.053 9.133 -4.822 1.00 1.07 H new ATOM 0 HD23 LEU A 13 2.396 8.418 -6.416 1.00 1.07 H new ATOM 182 N TYR A 14 1.206 4.066 -5.997 1.00 0.83 N ATOM 183 CA TYR A 14 0.417 3.347 -7.059 1.00 0.94 C ATOM 184 C TYR A 14 -0.125 2.019 -6.512 1.00 1.13 C ATOM 185 O TYR A 14 -1.295 1.742 -6.657 1.00 1.33 O ATOM 186 CB TYR A 14 1.329 3.130 -8.317 1.00 1.27 C ATOM 187 CG TYR A 14 2.791 3.104 -7.909 1.00 1.55 C ATOM 188 CD1 TYR A 14 3.480 4.287 -7.751 1.00 1.11 C ATOM 189 CD2 TYR A 14 3.420 1.916 -7.665 1.00 2.57 C ATOM 190 CE1 TYR A 14 4.793 4.268 -7.344 1.00 1.47 C ATOM 191 CE2 TYR A 14 4.730 1.902 -7.262 1.00 2.83 C ATOM 192 CZ TYR A 14 5.411 3.073 -7.099 1.00 2.17 C ATOM 193 OH TYR A 14 6.705 3.056 -6.660 1.00 2.51 O ATOM 0 H TYR A 14 2.179 4.265 -6.230 1.00 0.83 H new ATOM 0 HA TYR A 14 -0.443 3.948 -7.356 1.00 0.94 H new ATOM 0 HB2 TYR A 14 1.065 2.194 -8.809 1.00 1.27 H new ATOM 0 HB3 TYR A 14 1.160 3.929 -9.039 1.00 1.27 H new ATOM 0 HD1 TYR A 14 2.989 5.229 -7.947 1.00 1.11 H new ATOM 0 HD2 TYR A 14 2.884 0.987 -7.790 1.00 2.57 H new ATOM 0 HE1 TYR A 14 5.335 5.194 -7.218 1.00 1.47 H new ATOM 0 HE2 TYR A 14 5.225 0.961 -7.073 1.00 2.83 H new ATOM 0 HH TYR A 14 7.184 3.830 -7.024 1.00 2.51 H new ATOM 203 N GLN A 15 0.659 1.202 -5.865 1.00 1.21 N ATOM 204 CA GLN A 15 0.044 -0.069 -5.367 1.00 1.41 C ATOM 205 C GLN A 15 -0.478 -0.003 -3.931 1.00 1.37 C ATOM 206 O GLN A 15 -0.507 -0.955 -3.184 1.00 1.78 O ATOM 207 CB GLN A 15 1.086 -1.187 -5.529 1.00 1.59 C ATOM 208 CG GLN A 15 0.874 -1.932 -6.896 1.00 2.22 C ATOM 209 CD GLN A 15 1.422 -1.165 -8.079 1.00 1.31 C ATOM 210 OE1 GLN A 15 2.603 -1.126 -8.317 1.00 0.88 O ATOM 211 NE2 GLN A 15 0.637 -0.531 -8.869 1.00 2.00 N ATOM 0 H GLN A 15 1.649 1.343 -5.664 1.00 1.21 H new ATOM 0 HA GLN A 15 -0.847 -0.265 -5.964 1.00 1.41 H new ATOM 0 HB2 GLN A 15 2.091 -0.766 -5.488 1.00 1.59 H new ATOM 0 HB3 GLN A 15 1.002 -1.894 -4.704 1.00 1.59 H new ATOM 0 HG2 GLN A 15 1.355 -2.909 -6.849 1.00 2.22 H new ATOM 0 HG3 GLN A 15 -0.191 -2.108 -7.046 1.00 2.22 H new ATOM 0 HE21 GLN A 15 -0.369 -0.539 -8.703 1.00 2.00 H new ATOM 0 HE22 GLN A 15 1.019 -0.019 -9.664 1.00 2.00 H new ATOM 220 N LEU A 16 -0.893 1.173 -3.591 1.00 1.18 N ATOM 221 CA LEU A 16 -1.464 1.485 -2.284 1.00 1.11 C ATOM 222 C LEU A 16 -2.893 1.918 -2.694 1.00 1.07 C ATOM 223 O LEU A 16 -3.868 1.426 -2.155 1.00 1.18 O ATOM 224 CB LEU A 16 -0.572 2.593 -1.604 1.00 0.79 C ATOM 225 CG LEU A 16 0.408 1.821 -0.648 1.00 1.05 C ATOM 226 CD1 LEU A 16 1.502 1.043 -1.380 1.00 1.07 C ATOM 227 CD2 LEU A 16 1.104 2.762 0.316 1.00 1.82 C ATOM 0 H LEU A 16 -0.851 1.977 -4.217 1.00 1.18 H new ATOM 0 HA LEU A 16 -1.499 0.694 -1.535 1.00 1.11 H new ATOM 0 HB2 LEU A 16 -0.021 3.165 -2.351 1.00 0.79 H new ATOM 0 HB3 LEU A 16 -1.185 3.302 -1.047 1.00 0.79 H new ATOM 0 HG LEU A 16 -0.236 1.117 -0.121 1.00 1.05 H new ATOM 0 HD11 LEU A 16 2.137 0.537 -0.653 1.00 1.07 H new ATOM 0 HD12 LEU A 16 1.045 0.304 -2.038 1.00 1.07 H new ATOM 0 HD13 LEU A 16 2.105 1.732 -1.972 1.00 1.07 H new ATOM 0 HD21 LEU A 16 1.773 2.193 0.961 1.00 1.82 H new ATOM 0 HD22 LEU A 16 1.680 3.498 -0.246 1.00 1.82 H new ATOM 0 HD23 LEU A 16 0.360 3.273 0.927 1.00 1.82 H new ATOM 239 N GLU A 17 -2.999 2.803 -3.657 1.00 0.92 N ATOM 240 CA GLU A 17 -4.374 3.253 -4.101 1.00 0.91 C ATOM 241 C GLU A 17 -5.168 1.988 -4.528 1.00 1.01 C ATOM 242 O GLU A 17 -6.297 1.734 -4.147 1.00 1.09 O ATOM 243 CB GLU A 17 -4.176 4.304 -5.263 1.00 0.77 C ATOM 244 CG GLU A 17 -3.777 3.697 -6.662 1.00 0.78 C ATOM 245 CD GLU A 17 -4.974 3.437 -7.576 1.00 2.21 C ATOM 246 OE1 GLU A 17 -5.834 2.683 -7.165 1.00 3.50 O ATOM 247 OE2 GLU A 17 -4.945 4.007 -8.643 1.00 2.30 O ATOM 0 H GLU A 17 -2.216 3.230 -4.151 1.00 0.92 H new ATOM 0 HA GLU A 17 -4.948 3.743 -3.314 1.00 0.91 H new ATOM 0 HB2 GLU A 17 -5.101 4.868 -5.381 1.00 0.77 H new ATOM 0 HB3 GLU A 17 -3.406 5.014 -4.961 1.00 0.77 H new ATOM 0 HG2 GLU A 17 -3.089 4.379 -7.162 1.00 0.78 H new ATOM 0 HG3 GLU A 17 -3.240 2.762 -6.504 1.00 0.78 H new ATOM 254 N ASN A 18 -4.490 1.211 -5.319 1.00 0.98 N ATOM 255 CA ASN A 18 -4.988 -0.082 -5.881 1.00 1.04 C ATOM 256 C ASN A 18 -5.730 -0.997 -4.854 1.00 1.07 C ATOM 257 O ASN A 18 -6.442 -1.908 -5.220 1.00 0.97 O ATOM 258 CB ASN A 18 -3.732 -0.763 -6.475 1.00 1.07 C ATOM 259 CG ASN A 18 -3.177 -0.085 -7.713 1.00 1.67 C ATOM 260 OD1 ASN A 18 -2.174 -0.511 -8.242 1.00 1.85 O ATOM 261 ND2 ASN A 18 -3.741 0.941 -8.230 1.00 2.85 N ATOM 0 H ASN A 18 -3.542 1.435 -5.621 1.00 0.98 H new ATOM 0 HA ASN A 18 -5.759 0.103 -6.628 1.00 1.04 H new ATOM 0 HB2 ASN A 18 -2.954 -0.792 -5.712 1.00 1.07 H new ATOM 0 HB3 ASN A 18 -3.976 -1.797 -6.720 1.00 1.07 H new ATOM 0 HD21 ASN A 18 -3.344 1.375 -9.063 1.00 2.85 H new ATOM 0 HD22 ASN A 18 -4.587 1.324 -7.809 1.00 2.85 H new ATOM 268 N TYR A 19 -5.518 -0.720 -3.595 1.00 1.23 N ATOM 269 CA TYR A 19 -6.149 -1.497 -2.463 1.00 1.29 C ATOM 270 C TYR A 19 -7.054 -0.609 -1.601 1.00 1.30 C ATOM 271 O TYR A 19 -8.070 -1.046 -1.106 1.00 1.32 O ATOM 272 CB TYR A 19 -4.994 -2.110 -1.640 1.00 1.41 C ATOM 273 CG TYR A 19 -4.168 -2.851 -2.667 1.00 0.99 C ATOM 274 CD1 TYR A 19 -4.601 -4.059 -3.131 1.00 2.10 C ATOM 275 CD2 TYR A 19 -3.010 -2.309 -3.152 1.00 0.43 C ATOM 276 CE1 TYR A 19 -3.872 -4.725 -4.085 1.00 2.54 C ATOM 277 CE2 TYR A 19 -2.280 -2.985 -4.111 1.00 0.63 C ATOM 278 CZ TYR A 19 -2.712 -4.197 -4.577 1.00 1.81 C ATOM 279 OH TYR A 19 -1.992 -4.899 -5.512 1.00 2.54 O ATOM 0 H TYR A 19 -4.912 0.040 -3.284 1.00 1.23 H new ATOM 0 HA TYR A 19 -6.797 -2.282 -2.853 1.00 1.29 H new ATOM 0 HB2 TYR A 19 -4.409 -1.340 -1.137 1.00 1.41 H new ATOM 0 HB3 TYR A 19 -5.367 -2.782 -0.867 1.00 1.41 H new ATOM 0 HD1 TYR A 19 -5.515 -4.490 -2.749 1.00 2.10 H new ATOM 0 HD2 TYR A 19 -2.666 -1.353 -2.786 1.00 0.43 H new ATOM 0 HE1 TYR A 19 -4.220 -5.679 -4.451 1.00 2.54 H new ATOM 0 HE2 TYR A 19 -1.366 -2.556 -4.494 1.00 0.63 H new ATOM 0 HH TYR A 19 -1.194 -4.388 -5.761 1.00 2.54 H new ATOM 289 N CYS A 20 -6.589 0.597 -1.464 1.00 1.26 N ATOM 290 CA CYS A 20 -7.201 1.731 -0.706 1.00 1.23 C ATOM 291 C CYS A 20 -7.533 2.728 -1.844 1.00 0.85 C ATOM 292 O CYS A 20 -6.763 3.592 -2.204 1.00 1.19 O ATOM 293 CB CYS A 20 -6.117 2.140 0.273 1.00 1.50 C ATOM 294 SG CYS A 20 -6.718 2.890 1.805 1.00 2.20 S ATOM 0 H CYS A 20 -5.707 0.870 -1.899 1.00 1.26 H new ATOM 0 HA CYS A 20 -8.104 1.577 -0.114 1.00 1.23 H new ATOM 0 HB2 CYS A 20 -5.524 1.261 0.524 1.00 1.50 H new ATOM 0 HB3 CYS A 20 -5.448 2.845 -0.221 1.00 1.50 H new ATOM 300 N ASN A 21 -8.709 2.577 -2.380 1.00 1.00 N ATOM 301 CA ASN A 21 -9.156 3.460 -3.516 1.00 0.96 C ATOM 302 C ASN A 21 -9.531 4.854 -3.016 1.00 1.96 C ATOM 303 O ASN A 21 -9.897 4.960 -1.866 1.00 2.40 O ATOM 304 CB ASN A 21 -10.370 2.793 -4.181 1.00 1.15 C ATOM 305 CG ASN A 21 -10.177 1.316 -4.430 1.00 1.00 C ATOM 306 OD1 ASN A 21 -11.137 0.611 -4.605 1.00 1.81 O ATOM 307 ND2 ASN A 21 -9.021 0.754 -4.473 1.00 0.58 N ATOM 0 H ASN A 21 -9.392 1.879 -2.086 1.00 1.00 H new ATOM 0 HA ASN A 21 -8.342 3.579 -4.231 1.00 0.96 H new ATOM 0 HB2 ASN A 21 -11.246 2.937 -3.549 1.00 1.15 H new ATOM 0 HB3 ASN A 21 -10.576 3.291 -5.129 1.00 1.15 H new ATOM 0 HD21 ASN A 21 -8.947 -0.248 -4.649 1.00 0.58 H new ATOM 0 HD22 ASN A 21 -8.178 1.310 -4.331 1.00 0.58 H new ATOM 315 N PHE B 1 8.518 9.317 -5.484 1.00 1.66 N ATOM 316 CA PHE B 1 8.014 8.310 -4.494 1.00 0.75 C ATOM 317 C PHE B 1 9.150 7.535 -3.767 1.00 1.17 C ATOM 318 O PHE B 1 9.211 6.320 -3.724 1.00 1.11 O ATOM 319 CB PHE B 1 7.061 7.346 -5.278 1.00 1.38 C ATOM 320 CG PHE B 1 7.783 6.720 -6.477 1.00 3.44 C ATOM 321 CD1 PHE B 1 7.898 7.412 -7.663 1.00 4.21 C ATOM 322 CD2 PHE B 1 8.332 5.462 -6.381 1.00 4.93 C ATOM 323 CE1 PHE B 1 8.554 6.855 -8.738 1.00 5.99 C ATOM 324 CE2 PHE B 1 8.990 4.898 -7.453 1.00 6.77 C ATOM 325 CZ PHE B 1 9.102 5.595 -8.634 1.00 7.19 C ATOM 0 H1 PHE B 1 7.917 10.165 -5.453 1.00 1.66 H new ATOM 0 H2 PHE B 1 9.497 9.577 -5.247 1.00 1.66 H new ATOM 0 H3 PHE B 1 8.490 8.908 -6.440 1.00 1.66 H new ATOM 0 HA PHE B 1 7.484 8.822 -3.691 1.00 0.75 H new ATOM 0 HB2 PHE B 1 6.704 6.560 -4.612 1.00 1.38 H new ATOM 0 HB3 PHE B 1 6.184 7.895 -5.622 1.00 1.38 H new ATOM 0 HD1 PHE B 1 7.470 8.400 -7.750 1.00 4.21 H new ATOM 0 HD2 PHE B 1 8.247 4.911 -5.456 1.00 4.93 H new ATOM 0 HE1 PHE B 1 8.639 7.406 -9.663 1.00 5.99 H new ATOM 0 HE2 PHE B 1 9.417 3.910 -7.366 1.00 6.77 H new ATOM 0 HZ PHE B 1 9.617 5.156 -9.476 1.00 7.19 H new ATOM 335 N VAL B 2 10.057 8.263 -3.182 1.00 1.99 N ATOM 336 CA VAL B 2 11.190 7.626 -2.454 1.00 2.56 C ATOM 337 C VAL B 2 10.821 7.103 -1.046 1.00 2.55 C ATOM 338 O VAL B 2 11.009 7.667 0.012 1.00 3.36 O ATOM 339 CB VAL B 2 12.316 8.660 -2.438 1.00 3.65 C ATOM 340 CG1 VAL B 2 11.924 9.993 -1.770 1.00 4.54 C ATOM 341 CG2 VAL B 2 13.557 8.102 -1.720 1.00 3.89 C ATOM 0 H VAL B 2 10.063 9.283 -3.176 1.00 1.99 H new ATOM 0 HA VAL B 2 11.502 6.716 -2.967 1.00 2.56 H new ATOM 0 HB VAL B 2 12.533 8.866 -3.486 1.00 3.65 H new ATOM 0 HG11 VAL B 2 12.773 10.676 -1.796 1.00 4.54 H new ATOM 0 HG12 VAL B 2 11.085 10.436 -2.306 1.00 4.54 H new ATOM 0 HG13 VAL B 2 11.637 9.810 -0.734 1.00 4.54 H new ATOM 0 HG21 VAL B 2 14.346 8.854 -1.720 1.00 3.89 H new ATOM 0 HG22 VAL B 2 13.299 7.847 -0.692 1.00 3.89 H new ATOM 0 HG23 VAL B 2 13.907 7.209 -2.238 1.00 3.89 H new ATOM 351 N ASN B 3 10.246 5.952 -1.173 1.00 1.72 N ATOM 352 CA ASN B 3 9.739 5.123 -0.027 1.00 1.83 C ATOM 353 C ASN B 3 10.167 3.628 -0.062 1.00 1.20 C ATOM 354 O ASN B 3 10.518 3.020 0.926 1.00 1.76 O ATOM 355 CB ASN B 3 8.194 5.339 -0.049 1.00 2.05 C ATOM 356 CG ASN B 3 7.643 5.061 -1.425 1.00 1.27 C ATOM 357 OD1 ASN B 3 7.877 4.036 -2.012 1.00 1.10 O ATOM 358 ND2 ASN B 3 6.892 5.901 -2.040 1.00 1.84 N ATOM 0 H ASN B 3 10.092 5.514 -2.081 1.00 1.72 H new ATOM 0 HA ASN B 3 10.184 5.442 0.915 1.00 1.83 H new ATOM 0 HB2 ASN B 3 7.718 4.682 0.679 1.00 2.05 H new ATOM 0 HB3 ASN B 3 7.959 6.362 0.243 1.00 2.05 H new ATOM 0 HD21 ASN B 3 6.533 5.680 -2.969 1.00 1.84 H new ATOM 0 HD22 ASN B 3 6.654 6.790 -1.600 1.00 1.84 H new ATOM 365 N GLN B 4 10.110 3.123 -1.248 1.00 0.79 N ATOM 366 CA GLN B 4 10.458 1.709 -1.635 1.00 1.26 C ATOM 367 C GLN B 4 10.022 0.485 -0.769 1.00 1.22 C ATOM 368 O GLN B 4 9.328 -0.376 -1.275 1.00 1.56 O ATOM 369 CB GLN B 4 12.015 1.709 -1.827 1.00 2.10 C ATOM 370 CG GLN B 4 12.447 2.467 -3.148 1.00 2.98 C ATOM 371 CD GLN B 4 11.787 3.828 -3.267 1.00 2.48 C ATOM 372 OE1 GLN B 4 12.109 4.766 -2.588 1.00 2.59 O ATOM 373 NE2 GLN B 4 10.835 4.022 -4.105 1.00 2.38 N ATOM 0 H GLN B 4 9.809 3.678 -2.049 1.00 0.79 H new ATOM 0 HA GLN B 4 9.843 1.512 -2.513 1.00 1.26 H new ATOM 0 HB2 GLN B 4 12.487 2.182 -0.966 1.00 2.10 H new ATOM 0 HB3 GLN B 4 12.376 0.681 -1.864 1.00 2.10 H new ATOM 0 HG2 GLN B 4 13.530 2.588 -3.158 1.00 2.98 H new ATOM 0 HG3 GLN B 4 12.186 1.861 -4.015 1.00 2.98 H new ATOM 0 HE21 GLN B 4 10.522 3.260 -4.706 1.00 2.38 H new ATOM 0 HE22 GLN B 4 10.392 4.938 -4.170 1.00 2.38 H new ATOM 382 N HIS B 5 10.415 0.438 0.470 1.00 0.96 N ATOM 383 CA HIS B 5 10.054 -0.712 1.377 1.00 0.89 C ATOM 384 C HIS B 5 9.126 -0.326 2.568 1.00 0.89 C ATOM 385 O HIS B 5 9.565 0.044 3.643 1.00 1.08 O ATOM 386 CB HIS B 5 11.400 -1.305 1.873 1.00 0.99 C ATOM 387 CG HIS B 5 12.444 -1.319 0.760 1.00 1.40 C ATOM 388 ND1 HIS B 5 12.293 -1.817 -0.418 1.00 1.34 N ATOM 389 CD2 HIS B 5 13.731 -0.826 0.754 1.00 2.05 C ATOM 390 CE1 HIS B 5 13.383 -1.655 -1.105 1.00 1.77 C ATOM 391 NE2 HIS B 5 14.306 -1.041 -0.411 1.00 2.26 N ATOM 0 H HIS B 5 10.985 1.159 0.913 1.00 0.96 H new ATOM 0 HA HIS B 5 9.463 -1.438 0.819 1.00 0.89 H new ATOM 0 HB2 HIS B 5 11.770 -0.719 2.714 1.00 0.99 H new ATOM 0 HB3 HIS B 5 11.240 -2.320 2.237 1.00 0.99 H new ATOM 0 HD1 HIS B 5 11.445 -2.270 -0.760 1.00 1.34 H new ATOM 0 HD2 HIS B 5 14.203 -0.331 1.590 1.00 2.05 H new ATOM 0 HE1 HIS B 5 13.512 -1.987 -2.125 1.00 1.77 H new ATOM 399 N LEU B 6 7.848 -0.433 2.351 1.00 0.86 N ATOM 400 CA LEU B 6 6.828 -0.090 3.405 1.00 0.93 C ATOM 401 C LEU B 6 6.096 -1.365 3.882 1.00 0.72 C ATOM 402 O LEU B 6 5.447 -2.038 3.110 1.00 0.65 O ATOM 403 CB LEU B 6 5.834 0.936 2.787 1.00 1.24 C ATOM 404 CG LEU B 6 6.326 2.393 2.923 1.00 1.11 C ATOM 405 CD1 LEU B 6 7.678 2.598 2.245 1.00 2.13 C ATOM 406 CD2 LEU B 6 5.316 3.296 2.223 1.00 1.51 C ATOM 0 H LEU B 6 7.448 -0.751 1.468 1.00 0.86 H new ATOM 0 HA LEU B 6 7.311 0.346 4.279 1.00 0.93 H new ATOM 0 HB2 LEU B 6 5.686 0.703 1.733 1.00 1.24 H new ATOM 0 HB3 LEU B 6 4.864 0.837 3.275 1.00 1.24 H new ATOM 0 HG LEU B 6 6.428 2.625 3.983 1.00 1.11 H new ATOM 0 HD11 LEU B 6 7.990 3.636 2.363 1.00 2.13 H new ATOM 0 HD12 LEU B 6 8.418 1.942 2.703 1.00 2.13 H new ATOM 0 HD13 LEU B 6 7.592 2.363 1.184 1.00 2.13 H new ATOM 0 HD21 LEU B 6 5.639 4.334 2.303 1.00 1.51 H new ATOM 0 HD22 LEU B 6 5.247 3.018 1.171 1.00 1.51 H new ATOM 0 HD23 LEU B 6 4.339 3.182 2.693 1.00 1.51 H new ATOM 418 N CYS B 7 6.199 -1.683 5.144 1.00 0.74 N ATOM 419 CA CYS B 7 5.509 -2.918 5.659 1.00 0.67 C ATOM 420 C CYS B 7 4.340 -2.644 6.635 1.00 0.83 C ATOM 421 O CYS B 7 4.064 -1.512 6.955 1.00 1.69 O ATOM 422 CB CYS B 7 6.607 -3.784 6.307 1.00 0.82 C ATOM 423 SG CYS B 7 6.196 -5.534 6.522 1.00 0.83 S ATOM 0 H CYS B 7 6.723 -1.153 5.840 1.00 0.74 H new ATOM 0 HA CYS B 7 5.022 -3.428 4.828 1.00 0.67 H new ATOM 0 HB2 CYS B 7 7.508 -3.713 5.698 1.00 0.82 H new ATOM 0 HB3 CYS B 7 6.848 -3.363 7.283 1.00 0.82 H new ATOM 429 N GLY B 8 3.707 -3.699 7.068 1.00 0.45 N ATOM 430 CA GLY B 8 2.529 -3.657 8.017 1.00 0.42 C ATOM 431 C GLY B 8 1.844 -2.322 8.269 1.00 0.38 C ATOM 432 O GLY B 8 1.093 -1.803 7.470 1.00 0.33 O ATOM 0 H GLY B 8 3.966 -4.646 6.792 1.00 0.45 H new ATOM 0 HA2 GLY B 8 1.776 -4.350 7.641 1.00 0.42 H new ATOM 0 HA3 GLY B 8 2.865 -4.043 8.979 1.00 0.42 H new ATOM 436 N ASP B 9 2.165 -1.841 9.411 1.00 0.43 N ATOM 437 CA ASP B 9 1.665 -0.551 9.956 1.00 0.39 C ATOM 438 C ASP B 9 1.968 0.636 8.992 1.00 0.28 C ATOM 439 O ASP B 9 1.102 1.295 8.447 1.00 0.20 O ATOM 440 CB ASP B 9 2.366 -0.467 11.354 1.00 0.46 C ATOM 441 CG ASP B 9 3.846 -0.815 11.235 1.00 1.07 C ATOM 442 OD1 ASP B 9 4.108 -2.003 11.256 1.00 1.39 O ATOM 443 OD2 ASP B 9 4.621 0.108 11.112 1.00 1.76 O ATOM 0 H ASP B 9 2.803 -2.320 10.046 1.00 0.43 H new ATOM 0 HA ASP B 9 0.581 -0.493 10.058 1.00 0.39 H new ATOM 0 HB2 ASP B 9 2.255 0.537 11.763 1.00 0.46 H new ATOM 0 HB3 ASP B 9 1.881 -1.150 12.051 1.00 0.46 H new ATOM 448 N HIS B 10 3.228 0.853 8.803 1.00 0.32 N ATOM 449 CA HIS B 10 3.707 1.957 7.904 1.00 0.33 C ATOM 450 C HIS B 10 2.917 1.941 6.562 1.00 0.40 C ATOM 451 O HIS B 10 2.431 2.923 6.034 1.00 0.88 O ATOM 452 CB HIS B 10 5.214 1.713 7.727 1.00 0.48 C ATOM 453 CG HIS B 10 5.870 2.841 6.935 1.00 1.02 C ATOM 454 ND1 HIS B 10 5.370 4.023 6.425 1.00 1.57 N flip ATOM 455 CD2 HIS B 10 7.111 2.856 6.598 1.00 2.31 C flip ATOM 456 CE1 HIS B 10 6.319 4.696 5.807 1.00 1.64 C flip ATOM 457 NE2 HIS B 10 7.379 3.942 5.936 1.00 2.28 N flip ATOM 0 H HIS B 10 3.973 0.308 9.237 1.00 0.32 H new ATOM 0 HA HIS B 10 3.537 2.950 8.320 1.00 0.33 H new ATOM 0 HB2 HIS B 10 5.688 1.629 8.705 1.00 0.48 H new ATOM 0 HB3 HIS B 10 5.373 0.765 7.213 1.00 0.48 H new ATOM 0 HD2 HIS B 10 7.825 2.080 6.831 1.00 2.31 H new ATOM 0 HE1 HIS B 10 6.240 5.651 5.309 1.00 1.64 H new ATOM 0 HE2 HIS B 10 8.300 4.176 5.564 1.00 2.28 H new ATOM 465 N LEU B 11 2.815 0.752 6.050 1.00 0.46 N ATOM 466 CA LEU B 11 2.103 0.485 4.769 1.00 0.38 C ATOM 467 C LEU B 11 0.604 0.825 4.917 1.00 0.29 C ATOM 468 O LEU B 11 0.081 1.597 4.137 1.00 0.25 O ATOM 469 CB LEU B 11 2.349 -0.996 4.443 1.00 0.47 C ATOM 470 CG LEU B 11 1.837 -1.344 3.046 1.00 0.68 C ATOM 471 CD1 LEU B 11 2.710 -0.609 2.013 1.00 1.02 C ATOM 472 CD2 LEU B 11 2.040 -2.840 2.860 1.00 0.67 C ATOM 0 H LEU B 11 3.212 -0.082 6.484 1.00 0.46 H new ATOM 0 HA LEU B 11 2.469 1.106 3.951 1.00 0.38 H new ATOM 0 HB2 LEU B 11 3.415 -1.214 4.508 1.00 0.47 H new ATOM 0 HB3 LEU B 11 1.850 -1.622 5.183 1.00 0.47 H new ATOM 0 HG LEU B 11 0.791 -1.063 2.924 1.00 0.68 H new ATOM 0 HD11 LEU B 11 2.360 -0.845 1.008 1.00 1.02 H new ATOM 0 HD12 LEU B 11 2.642 0.466 2.178 1.00 1.02 H new ATOM 0 HD13 LEU B 11 3.747 -0.928 2.120 1.00 1.02 H new ATOM 0 HD21 LEU B 11 1.687 -3.135 1.872 1.00 0.67 H new ATOM 0 HD22 LEU B 11 3.100 -3.078 2.953 1.00 0.67 H new ATOM 0 HD23 LEU B 11 1.479 -3.381 3.622 1.00 0.67 H new ATOM 484 N VAL B 12 -0.078 0.263 5.883 1.00 0.31 N ATOM 485 CA VAL B 12 -1.536 0.618 6.017 1.00 0.29 C ATOM 486 C VAL B 12 -1.680 2.137 6.158 1.00 0.19 C ATOM 487 O VAL B 12 -2.438 2.735 5.429 1.00 0.24 O ATOM 488 CB VAL B 12 -2.206 -0.050 7.263 1.00 0.34 C ATOM 489 CG1 VAL B 12 -1.447 0.237 8.532 1.00 0.31 C ATOM 490 CG2 VAL B 12 -3.601 0.596 7.431 1.00 0.34 C ATOM 0 H VAL B 12 0.288 -0.402 6.564 1.00 0.31 H new ATOM 0 HA VAL B 12 -2.035 0.250 5.121 1.00 0.29 H new ATOM 0 HB VAL B 12 -2.237 -1.128 7.102 1.00 0.34 H new ATOM 0 HG11 VAL B 12 -1.947 -0.246 9.372 1.00 0.31 H new ATOM 0 HG12 VAL B 12 -0.431 -0.149 8.444 1.00 0.31 H new ATOM 0 HG13 VAL B 12 -1.413 1.313 8.700 1.00 0.31 H new ATOM 0 HG21 VAL B 12 -4.104 0.157 8.292 1.00 0.34 H new ATOM 0 HG22 VAL B 12 -3.489 1.669 7.585 1.00 0.34 H new ATOM 0 HG23 VAL B 12 -4.195 0.418 6.534 1.00 0.34 H new ATOM 500 N GLU B 13 -0.975 2.750 7.063 1.00 0.09 N ATOM 501 CA GLU B 13 -1.099 4.232 7.220 1.00 0.19 C ATOM 502 C GLU B 13 -0.910 4.906 5.862 1.00 0.08 C ATOM 503 O GLU B 13 -1.622 5.817 5.471 1.00 0.26 O ATOM 504 CB GLU B 13 -0.041 4.696 8.228 1.00 0.44 C ATOM 505 CG GLU B 13 -0.560 4.372 9.668 1.00 1.39 C ATOM 506 CD GLU B 13 0.313 5.011 10.740 1.00 1.15 C ATOM 507 OE1 GLU B 13 0.473 6.214 10.645 1.00 1.19 O ATOM 508 OE2 GLU B 13 0.754 4.260 11.586 1.00 1.95 O ATOM 0 H GLU B 13 -0.320 2.297 7.700 1.00 0.09 H new ATOM 0 HA GLU B 13 -2.087 4.504 7.591 1.00 0.19 H new ATOM 0 HB2 GLU B 13 0.907 4.191 8.043 1.00 0.44 H new ATOM 0 HB3 GLU B 13 0.142 5.765 8.122 1.00 0.44 H new ATOM 0 HG2 GLU B 13 -1.585 4.728 9.774 1.00 1.39 H new ATOM 0 HG3 GLU B 13 -0.581 3.292 9.812 1.00 1.39 H new ATOM 515 N ALA B 14 0.054 4.403 5.142 1.00 0.34 N ATOM 516 CA ALA B 14 0.336 4.976 3.821 1.00 0.50 C ATOM 517 C ALA B 14 -0.851 4.810 2.882 1.00 0.56 C ATOM 518 O ALA B 14 -1.311 5.772 2.288 1.00 0.61 O ATOM 519 CB ALA B 14 1.634 4.284 3.312 1.00 0.71 C ATOM 0 H ALA B 14 0.650 3.623 5.420 1.00 0.34 H new ATOM 0 HA ALA B 14 0.493 6.053 3.871 1.00 0.50 H new ATOM 0 HB1 ALA B 14 1.892 4.674 2.328 1.00 0.71 H new ATOM 0 HB2 ALA B 14 2.450 4.484 4.007 1.00 0.71 H new ATOM 0 HB3 ALA B 14 1.470 3.208 3.245 1.00 0.71 H new ATOM 525 N LEU B 15 -1.341 3.611 2.756 1.00 0.61 N ATOM 526 CA LEU B 15 -2.504 3.496 1.835 1.00 0.85 C ATOM 527 C LEU B 15 -3.737 4.190 2.429 1.00 0.55 C ATOM 528 O LEU B 15 -4.526 4.688 1.668 1.00 0.48 O ATOM 529 CB LEU B 15 -2.752 1.997 1.519 1.00 1.38 C ATOM 530 CG LEU B 15 -2.969 0.985 2.635 1.00 0.23 C ATOM 531 CD1 LEU B 15 -4.248 1.174 3.454 1.00 1.44 C ATOM 532 CD2 LEU B 15 -3.161 -0.305 1.919 1.00 0.55 C ATOM 0 H LEU B 15 -1.017 2.759 3.214 1.00 0.61 H new ATOM 0 HA LEU B 15 -2.291 4.007 0.896 1.00 0.85 H new ATOM 0 HB2 LEU B 15 -3.626 1.948 0.870 1.00 1.38 H new ATOM 0 HB3 LEU B 15 -1.901 1.649 0.934 1.00 1.38 H new ATOM 0 HG LEU B 15 -2.131 1.065 3.327 1.00 0.23 H new ATOM 0 HD11 LEU B 15 -4.306 0.402 4.221 1.00 1.44 H new ATOM 0 HD12 LEU B 15 -4.235 2.156 3.927 1.00 1.44 H new ATOM 0 HD13 LEU B 15 -5.115 1.099 2.798 1.00 1.44 H new ATOM 0 HD21 LEU B 15 -3.326 -1.102 2.644 1.00 0.55 H new ATOM 0 HD22 LEU B 15 -4.025 -0.230 1.259 1.00 0.55 H new ATOM 0 HD23 LEU B 15 -2.273 -0.529 1.329 1.00 0.55 H new ATOM 544 N TYR B 16 -3.914 4.239 3.720 1.00 0.52 N ATOM 545 CA TYR B 16 -5.105 4.925 4.336 1.00 0.65 C ATOM 546 C TYR B 16 -5.041 6.401 3.881 1.00 0.49 C ATOM 547 O TYR B 16 -6.030 7.022 3.532 1.00 0.54 O ATOM 548 CB TYR B 16 -5.003 4.785 5.872 1.00 0.90 C ATOM 549 CG TYR B 16 -6.238 5.469 6.469 1.00 0.86 C ATOM 550 CD1 TYR B 16 -6.254 6.833 6.682 1.00 1.17 C ATOM 551 CD2 TYR B 16 -7.360 4.732 6.780 1.00 1.77 C ATOM 552 CE1 TYR B 16 -7.382 7.444 7.196 1.00 2.10 C ATOM 553 CE2 TYR B 16 -8.484 5.354 7.294 1.00 2.36 C ATOM 554 CZ TYR B 16 -8.494 6.707 7.500 1.00 2.50 C ATOM 555 OH TYR B 16 -9.610 7.324 8.003 1.00 3.42 O ATOM 0 H TYR B 16 -3.273 3.825 4.397 1.00 0.52 H new ATOM 0 HA TYR B 16 -6.057 4.492 4.028 1.00 0.65 H new ATOM 0 HB2 TYR B 16 -4.966 3.735 6.162 1.00 0.90 H new ATOM 0 HB3 TYR B 16 -4.089 5.250 6.241 1.00 0.90 H new ATOM 0 HD1 TYR B 16 -5.382 7.425 6.446 1.00 1.17 H new ATOM 0 HD2 TYR B 16 -7.362 3.664 6.622 1.00 1.77 H new ATOM 0 HE1 TYR B 16 -7.386 8.512 7.359 1.00 2.10 H new ATOM 0 HE2 TYR B 16 -9.359 4.768 7.534 1.00 2.36 H new ATOM 0 HH TYR B 16 -10.309 6.656 8.163 1.00 3.42 H new ATOM 565 N LEU B 17 -3.851 6.933 3.924 1.00 0.46 N ATOM 566 CA LEU B 17 -3.640 8.346 3.488 1.00 0.60 C ATOM 567 C LEU B 17 -4.092 8.353 1.991 1.00 0.65 C ATOM 568 O LEU B 17 -5.080 8.984 1.644 1.00 1.07 O ATOM 569 CB LEU B 17 -2.126 8.625 3.715 1.00 0.49 C ATOM 570 CG LEU B 17 -1.719 10.051 3.322 1.00 0.38 C ATOM 571 CD1 LEU B 17 -2.373 11.059 4.266 1.00 1.43 C ATOM 572 CD2 LEU B 17 -0.209 10.161 3.515 1.00 1.01 C ATOM 0 H LEU B 17 -3.011 6.450 4.243 1.00 0.46 H new ATOM 0 HA LEU B 17 -4.193 9.122 4.017 1.00 0.60 H new ATOM 0 HB2 LEU B 17 -1.884 8.459 4.765 1.00 0.49 H new ATOM 0 HB3 LEU B 17 -1.539 7.912 3.136 1.00 0.49 H new ATOM 0 HG LEU B 17 -2.023 10.254 2.295 1.00 0.38 H new ATOM 0 HD11 LEU B 17 -2.079 12.069 3.980 1.00 1.43 H new ATOM 0 HD12 LEU B 17 -3.457 10.965 4.204 1.00 1.43 H new ATOM 0 HD13 LEU B 17 -2.050 10.863 5.288 1.00 1.43 H new ATOM 0 HD21 LEU B 17 0.120 11.164 3.245 1.00 1.01 H new ATOM 0 HD22 LEU B 17 0.040 9.966 4.558 1.00 1.01 H new ATOM 0 HD23 LEU B 17 0.293 9.431 2.880 1.00 1.01 H new ATOM 584 N VAL B 18 -3.366 7.626 1.173 1.00 0.45 N ATOM 585 CA VAL B 18 -3.691 7.534 -0.307 1.00 0.51 C ATOM 586 C VAL B 18 -5.188 7.397 -0.623 1.00 0.59 C ATOM 587 O VAL B 18 -5.745 8.210 -1.326 1.00 0.81 O ATOM 588 CB VAL B 18 -2.959 6.330 -0.935 1.00 0.43 C ATOM 589 CG1 VAL B 18 -3.425 6.157 -2.412 1.00 1.15 C ATOM 590 CG2 VAL B 18 -1.485 6.678 -0.991 1.00 0.96 C ATOM 0 H VAL B 18 -2.552 7.083 1.461 1.00 0.45 H new ATOM 0 HA VAL B 18 -3.356 8.481 -0.731 1.00 0.51 H new ATOM 0 HB VAL B 18 -3.159 5.428 -0.356 1.00 0.43 H new ATOM 0 HG11 VAL B 18 -2.910 5.307 -2.859 1.00 1.15 H new ATOM 0 HG12 VAL B 18 -4.501 5.983 -2.436 1.00 1.15 H new ATOM 0 HG13 VAL B 18 -3.191 7.060 -2.975 1.00 1.15 H new ATOM 0 HG21 VAL B 18 -0.932 5.848 -1.431 1.00 0.96 H new ATOM 0 HG22 VAL B 18 -1.345 7.571 -1.600 1.00 0.96 H new ATOM 0 HG23 VAL B 18 -1.117 6.866 0.018 1.00 0.96 H new ATOM 600 N CYS B 19 -5.753 6.354 -0.075 1.00 0.44 N ATOM 601 CA CYS B 19 -7.169 5.912 -0.164 1.00 0.63 C ATOM 602 C CYS B 19 -8.115 6.895 -0.845 1.00 0.51 C ATOM 603 O CYS B 19 -9.031 7.382 -0.228 1.00 0.97 O ATOM 604 CB CYS B 19 -7.522 5.574 1.302 1.00 1.82 C ATOM 605 SG CYS B 19 -8.493 4.081 1.629 1.00 2.20 S ATOM 0 H CYS B 19 -5.206 5.717 0.504 1.00 0.44 H new ATOM 0 HA CYS B 19 -7.292 5.057 -0.828 1.00 0.63 H new ATOM 0 HB2 CYS B 19 -6.588 5.492 1.858 1.00 1.82 H new ATOM 0 HB3 CYS B 19 -8.067 6.422 1.717 1.00 1.82 H new ATOM 611 N GLY B 20 -7.816 7.131 -2.098 1.00 1.53 N ATOM 612 CA GLY B 20 -8.590 8.060 -3.004 1.00 2.74 C ATOM 613 C GLY B 20 -10.072 7.800 -2.938 1.00 2.73 C ATOM 614 O GLY B 20 -10.647 7.238 -3.849 1.00 3.86 O ATOM 0 H GLY B 20 -7.020 6.694 -2.562 1.00 1.53 H new ATOM 0 HA2 GLY B 20 -8.389 9.094 -2.722 1.00 2.74 H new ATOM 0 HA3 GLY B 20 -8.245 7.937 -4.031 1.00 2.74 H new ATOM 618 N GLU B 21 -10.576 8.230 -1.832 1.00 1.74 N ATOM 619 CA GLU B 21 -11.994 8.137 -1.432 1.00 1.66 C ATOM 620 C GLU B 21 -12.302 6.620 -1.384 1.00 1.51 C ATOM 621 O GLU B 21 -12.929 5.908 -2.145 1.00 2.28 O ATOM 622 CB GLU B 21 -12.581 9.143 -2.462 1.00 2.47 C ATOM 623 CG GLU B 21 -11.603 10.486 -2.225 1.00 3.09 C ATOM 624 CD GLU B 21 -11.061 10.651 -0.773 1.00 3.57 C ATOM 625 OE1 GLU B 21 -11.824 10.829 0.153 1.00 4.37 O ATOM 626 OE2 GLU B 21 -9.854 10.568 -0.612 1.00 3.51 O ATOM 0 H GLU B 21 -10.002 8.686 -1.123 1.00 1.74 H new ATOM 0 HA GLU B 21 -12.406 8.426 -0.465 1.00 1.66 H new ATOM 0 HB2 GLU B 21 -12.518 8.766 -3.483 1.00 2.47 H new ATOM 0 HB3 GLU B 21 -13.631 9.362 -2.267 1.00 2.47 H new ATOM 0 HG2 GLU B 21 -10.757 10.427 -2.909 1.00 3.09 H new ATOM 0 HG3 GLU B 21 -12.167 11.380 -2.491 1.00 3.09 H new ATOM 633 N ARG B 22 -11.696 6.304 -0.273 1.00 1.08 N ATOM 634 CA ARG B 22 -11.483 5.036 0.521 1.00 1.18 C ATOM 635 C ARG B 22 -12.267 3.721 0.355 1.00 0.68 C ATOM 636 O ARG B 22 -13.077 3.292 1.150 1.00 0.55 O ATOM 637 CB ARG B 22 -11.521 5.421 2.028 1.00 2.66 C ATOM 638 CG ARG B 22 -10.559 6.605 2.358 1.00 3.71 C ATOM 639 CD ARG B 22 -11.171 8.033 2.203 1.00 4.31 C ATOM 640 NE ARG B 22 -10.088 9.041 1.808 1.00 5.43 N ATOM 641 CZ ARG B 22 -8.829 8.901 1.992 1.00 5.89 C ATOM 642 NH1 ARG B 22 -8.435 8.315 3.024 1.00 5.65 N ATOM 643 NH2 ARG B 22 -8.029 9.345 1.140 1.00 6.79 N ATOM 0 H ARG B 22 -11.233 7.063 0.227 1.00 1.08 H new ATOM 0 HA ARG B 22 -10.550 4.714 0.057 1.00 1.18 H new ATOM 0 HB2 ARG B 22 -12.539 5.694 2.306 1.00 2.66 H new ATOM 0 HB3 ARG B 22 -11.248 4.554 2.630 1.00 2.66 H new ATOM 0 HG2 ARG B 22 -10.207 6.489 3.383 1.00 3.71 H new ATOM 0 HG3 ARG B 22 -9.685 6.531 1.711 1.00 3.71 H new ATOM 0 HD2 ARG B 22 -11.956 8.019 1.447 1.00 4.31 H new ATOM 0 HD3 ARG B 22 -11.637 8.339 3.140 1.00 4.31 H new ATOM 0 HE ARG B 22 -10.398 9.902 1.357 1.00 5.43 H new ATOM 0 HH11 ARG B 22 -9.112 7.960 3.699 1.00 5.65 H new ATOM 0 HH12 ARG B 22 -7.436 8.192 3.191 1.00 5.65 H new ATOM 0 HH21 ARG B 22 -8.381 9.815 0.306 1.00 6.79 H new ATOM 0 HH22 ARG B 22 -7.024 9.238 1.279 1.00 6.79 H new ATOM 657 N GLY B 23 -11.938 3.105 -0.736 1.00 1.52 N ATOM 658 CA GLY B 23 -12.530 1.782 -1.131 1.00 2.44 C ATOM 659 C GLY B 23 -11.372 0.877 -0.698 1.00 2.14 C ATOM 660 O GLY B 23 -10.508 0.580 -1.492 1.00 3.22 O ATOM 0 H GLY B 23 -11.258 3.469 -1.403 1.00 1.52 H new ATOM 0 HA2 GLY B 23 -13.459 1.561 -0.606 1.00 2.44 H new ATOM 0 HA3 GLY B 23 -12.743 1.715 -2.198 1.00 2.44 H new ATOM 664 N PHE B 24 -11.348 0.475 0.545 1.00 1.35 N ATOM 665 CA PHE B 24 -10.223 -0.412 1.036 1.00 1.08 C ATOM 666 C PHE B 24 -10.544 -1.920 1.224 1.00 1.22 C ATOM 667 O PHE B 24 -11.297 -2.315 2.090 1.00 1.61 O ATOM 668 CB PHE B 24 -9.699 0.206 2.375 1.00 1.32 C ATOM 669 CG PHE B 24 -8.465 -0.565 2.910 1.00 0.80 C ATOM 670 CD1 PHE B 24 -7.377 -0.838 2.102 1.00 2.11 C ATOM 671 CD2 PHE B 24 -8.422 -0.996 4.220 1.00 1.30 C ATOM 672 CE1 PHE B 24 -6.282 -1.522 2.586 1.00 3.35 C ATOM 673 CE2 PHE B 24 -7.328 -1.680 4.710 1.00 2.66 C ATOM 674 CZ PHE B 24 -6.255 -1.944 3.893 1.00 3.58 C ATOM 0 H PHE B 24 -12.049 0.714 1.247 1.00 1.35 H new ATOM 0 HA PHE B 24 -9.476 -0.424 0.243 1.00 1.08 H new ATOM 0 HB2 PHE B 24 -9.436 1.252 2.216 1.00 1.32 H new ATOM 0 HB3 PHE B 24 -10.493 0.187 3.121 1.00 1.32 H new ATOM 0 HD1 PHE B 24 -7.385 -0.510 1.073 1.00 2.11 H new ATOM 0 HD2 PHE B 24 -9.258 -0.795 4.873 1.00 1.30 H new ATOM 0 HE1 PHE B 24 -5.444 -1.726 1.936 1.00 3.35 H new ATOM 0 HE2 PHE B 24 -7.315 -2.009 5.739 1.00 2.66 H new ATOM 0 HZ PHE B 24 -5.398 -2.479 4.275 1.00 3.58 H new ATOM 684 N PHE B 25 -9.946 -2.723 0.385 1.00 1.21 N ATOM 685 CA PHE B 25 -10.169 -4.224 0.453 1.00 1.72 C ATOM 686 C PHE B 25 -8.883 -5.097 0.610 1.00 1.58 C ATOM 687 O PHE B 25 -8.899 -6.280 0.334 1.00 2.41 O ATOM 688 CB PHE B 25 -10.930 -4.631 -0.836 1.00 2.39 C ATOM 689 CG PHE B 25 -10.005 -4.480 -2.052 1.00 1.30 C ATOM 690 CD1 PHE B 25 -9.791 -3.252 -2.639 1.00 0.85 C ATOM 691 CD2 PHE B 25 -9.364 -5.589 -2.567 1.00 2.56 C ATOM 692 CE1 PHE B 25 -8.947 -3.138 -3.721 1.00 2.38 C ATOM 693 CE2 PHE B 25 -8.519 -5.476 -3.650 1.00 3.43 C ATOM 694 CZ PHE B 25 -8.311 -4.245 -4.227 1.00 3.44 C ATOM 0 H PHE B 25 -9.309 -2.417 -0.351 1.00 1.21 H new ATOM 0 HA PHE B 25 -10.733 -4.420 1.365 1.00 1.72 H new ATOM 0 HB2 PHE B 25 -11.276 -5.662 -0.756 1.00 2.39 H new ATOM 0 HB3 PHE B 25 -11.815 -4.007 -0.960 1.00 2.39 H new ATOM 0 HD1 PHE B 25 -10.287 -2.376 -2.249 1.00 0.85 H new ATOM 0 HD2 PHE B 25 -9.527 -6.557 -2.116 1.00 2.56 H new ATOM 0 HE1 PHE B 25 -8.784 -2.172 -4.175 1.00 2.38 H new ATOM 0 HE2 PHE B 25 -8.022 -6.350 -4.044 1.00 3.43 H new ATOM 0 HZ PHE B 25 -7.650 -4.149 -5.075 1.00 3.44 H new ATOM 704 N TYR B 26 -7.821 -4.499 1.075 1.00 0.82 N ATOM 705 CA TYR B 26 -6.479 -5.177 1.289 1.00 0.70 C ATOM 706 C TYR B 26 -6.141 -6.549 0.588 1.00 0.46 C ATOM 707 O TYR B 26 -5.323 -6.575 -0.303 1.00 2.07 O ATOM 708 CB TYR B 26 -6.306 -5.334 2.832 1.00 0.86 C ATOM 709 CG TYR B 26 -4.944 -5.977 3.188 1.00 0.89 C ATOM 710 CD1 TYR B 26 -3.838 -5.865 2.363 1.00 1.51 C ATOM 711 CD2 TYR B 26 -4.810 -6.694 4.359 1.00 1.81 C ATOM 712 CE1 TYR B 26 -2.643 -6.454 2.706 1.00 2.41 C ATOM 713 CE2 TYR B 26 -3.600 -7.283 4.693 1.00 2.28 C ATOM 714 CZ TYR B 26 -2.514 -7.163 3.862 1.00 2.51 C ATOM 715 OH TYR B 26 -1.306 -7.744 4.178 1.00 3.41 O ATOM 0 H TYR B 26 -7.816 -3.512 1.333 1.00 0.82 H new ATOM 0 HA TYR B 26 -5.776 -4.517 0.781 1.00 0.70 H new ATOM 0 HB2 TYR B 26 -6.384 -4.357 3.309 1.00 0.86 H new ATOM 0 HB3 TYR B 26 -7.114 -5.948 3.229 1.00 0.86 H new ATOM 0 HD1 TYR B 26 -3.914 -5.309 1.440 1.00 1.51 H new ATOM 0 HD2 TYR B 26 -5.656 -6.798 5.022 1.00 1.81 H new ATOM 0 HE1 TYR B 26 -1.793 -6.353 2.048 1.00 2.41 H new ATOM 0 HE2 TYR B 26 -3.511 -7.840 5.614 1.00 2.28 H new ATOM 0 HH TYR B 26 -1.382 -8.212 5.036 1.00 3.41 H new