USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 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 18 ASN : amide:sc= -2.7! C(o=-3.4!,f=-5.2!) USER MOD Set 1.2: A 19 TYR OH : rot 44:sc= -0.722 USER MOD Single : A 5 GLN : amide:sc= 0.779 K(o=0.78,f=-0.14) USER MOD Single : A 8 THR OG1 : rot 130:sc= 0.732 USER MOD Single : A 9 SER OG : rot -94:sc= 0.682 USER MOD Single : A 12 SER OG : rot 161:sc= -0.287 USER MOD Single : A 14 TYR OH : rot 32:sc= 0.203 USER MOD Single : A 15 GLN : amide:sc= -15.2! C(o=-15!,f=-16!) USER MOD Single : A 21 ASN : amide:sc= -0.451 K(o=-0.45,f=-10!) USER MOD Single : B 1 PHE N :NH3+ 140:sc= 0.27 (180deg=-0.14) USER MOD Single : B 3 ASN : amide:sc= -0.507! X(o=-0.51!,f=-0.56) USER MOD Single : B 4 GLN :FLIP amide:sc= -7.42! C(o=-8.7!,f=-7.4!) USER MOD Single : B 5 HIS : no HE2:sc= -3.02! C(o=-3!,f=-4.9!) USER MOD Single : B 10 HIS : no HE2:sc= -1.05 K(o=-1.1,f=-5.6!) USER MOD Single : B 16 TYR OH : rot 90:sc= 0.74 USER MOD Single : B 26 TYR OH : rot 79:sc= 0.928 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 0.343 -5.696 -3.443 1.00 2.02 N ATOM 9 CA ILE A 2 1.299 -4.807 -2.683 1.00 1.75 C ATOM 10 C ILE A 2 2.499 -5.544 -2.068 1.00 1.71 C ATOM 11 O ILE A 2 3.631 -5.351 -2.441 1.00 1.92 O ATOM 12 CB ILE A 2 0.455 -4.021 -1.562 1.00 1.43 C ATOM 13 CG1 ILE A 2 -0.064 -4.916 -0.390 1.00 1.96 C ATOM 14 CG2 ILE A 2 -0.778 -3.420 -2.250 1.00 1.87 C ATOM 15 CD1 ILE A 2 -0.943 -4.100 0.592 1.00 1.64 C ATOM 0 HA ILE A 2 1.750 -4.114 -3.394 1.00 1.75 H new ATOM 0 HB ILE A 2 1.128 -3.283 -1.126 1.00 1.43 H new ATOM 0 HG12 ILE A 2 -0.641 -5.748 -0.793 1.00 1.96 H new ATOM 0 HG13 ILE A 2 0.783 -5.345 0.146 1.00 1.96 H new ATOM 0 HG21 ILE A 2 -1.376 -2.878 -1.517 1.00 1.87 H new ATOM 0 HG22 ILE A 2 -0.459 -2.735 -3.036 1.00 1.87 H new ATOM 0 HG23 ILE A 2 -1.377 -4.219 -2.687 1.00 1.87 H new ATOM 0 HD11 ILE A 2 -1.289 -4.749 1.396 1.00 1.64 H new ATOM 0 HD12 ILE A 2 -0.357 -3.283 1.012 1.00 1.64 H new ATOM 0 HD13 ILE A 2 -1.802 -3.693 0.059 1.00 1.64 H new ATOM 27 N VAL A 3 2.226 -6.387 -1.138 1.00 1.49 N ATOM 28 CA VAL A 3 3.250 -7.198 -0.408 1.00 1.45 C ATOM 29 C VAL A 3 4.638 -7.532 -1.053 1.00 1.44 C ATOM 30 O VAL A 3 5.517 -6.682 -1.011 1.00 1.43 O ATOM 31 CB VAL A 3 2.422 -8.461 0.029 1.00 1.38 C ATOM 32 CG1 VAL A 3 1.296 -8.029 1.011 1.00 1.04 C ATOM 33 CG2 VAL A 3 1.665 -9.087 -1.182 1.00 1.74 C ATOM 0 H VAL A 3 1.273 -6.568 -0.824 1.00 1.49 H new ATOM 0 HA VAL A 3 3.668 -6.587 0.392 1.00 1.45 H new ATOM 0 HB VAL A 3 3.129 -9.165 0.467 1.00 1.38 H new ATOM 0 HG11 VAL A 3 0.722 -8.905 1.314 1.00 1.04 H new ATOM 0 HG12 VAL A 3 1.740 -7.564 1.891 1.00 1.04 H new ATOM 0 HG13 VAL A 3 0.636 -7.316 0.517 1.00 1.04 H new ATOM 0 HG21 VAL A 3 1.102 -9.958 -0.848 1.00 1.74 H new ATOM 0 HG22 VAL A 3 0.980 -8.351 -1.602 1.00 1.74 H new ATOM 0 HG23 VAL A 3 2.384 -9.390 -1.943 1.00 1.74 H new ATOM 43 N GLU A 4 4.850 -8.681 -1.628 1.00 1.50 N ATOM 44 CA GLU A 4 6.189 -9.017 -2.251 1.00 1.51 C ATOM 45 C GLU A 4 6.579 -8.299 -3.563 1.00 1.88 C ATOM 46 O GLU A 4 7.232 -8.796 -4.459 1.00 2.66 O ATOM 47 CB GLU A 4 6.184 -10.562 -2.420 1.00 1.59 C ATOM 48 CG GLU A 4 6.251 -11.268 -1.006 1.00 2.30 C ATOM 49 CD GLU A 4 5.231 -10.712 -0.029 1.00 2.43 C ATOM 50 OE1 GLU A 4 4.102 -11.140 -0.154 1.00 2.18 O ATOM 51 OE2 GLU A 4 5.658 -9.882 0.755 1.00 3.17 O ATOM 0 H GLU A 4 4.152 -9.421 -1.701 1.00 1.50 H new ATOM 0 HA GLU A 4 6.965 -8.641 -1.584 1.00 1.51 H new ATOM 0 HB2 GLU A 4 5.283 -10.874 -2.948 1.00 1.59 H new ATOM 0 HB3 GLU A 4 7.033 -10.871 -3.029 1.00 1.59 H new ATOM 0 HG2 GLU A 4 6.085 -12.338 -1.130 1.00 2.30 H new ATOM 0 HG3 GLU A 4 7.251 -11.147 -0.590 1.00 2.30 H new ATOM 58 N GLN A 5 6.136 -7.085 -3.631 1.00 1.45 N ATOM 59 CA GLN A 5 6.378 -6.165 -4.784 1.00 1.65 C ATOM 60 C GLN A 5 6.696 -4.763 -4.262 1.00 1.78 C ATOM 61 O GLN A 5 7.572 -4.123 -4.799 1.00 1.96 O ATOM 62 CB GLN A 5 5.100 -6.204 -5.674 1.00 1.73 C ATOM 63 CG GLN A 5 5.026 -7.584 -6.424 1.00 2.89 C ATOM 64 CD GLN A 5 6.119 -7.711 -7.482 1.00 3.84 C ATOM 65 OE1 GLN A 5 5.999 -7.265 -8.596 1.00 3.96 O ATOM 66 NE2 GLN A 5 7.224 -8.302 -7.213 1.00 4.92 N ATOM 0 H GLN A 5 5.579 -6.661 -2.889 1.00 1.45 H new ATOM 0 HA GLN A 5 7.235 -6.471 -5.383 1.00 1.65 H new ATOM 0 HB2 GLN A 5 4.211 -6.064 -5.059 1.00 1.73 H new ATOM 0 HB3 GLN A 5 5.121 -5.387 -6.395 1.00 1.73 H new ATOM 0 HG2 GLN A 5 5.122 -8.396 -5.703 1.00 2.89 H new ATOM 0 HG3 GLN A 5 4.049 -7.690 -6.896 1.00 2.89 H new ATOM 0 HE21 GLN A 5 7.378 -8.698 -6.286 1.00 4.92 H new ATOM 0 HE22 GLN A 5 7.949 -8.377 -7.926 1.00 4.92 H new ATOM 75 N CYS A 6 6.000 -4.335 -3.244 1.00 1.72 N ATOM 76 CA CYS A 6 6.224 -2.970 -2.661 1.00 1.82 C ATOM 77 C CYS A 6 6.693 -2.927 -1.179 1.00 1.59 C ATOM 78 O CYS A 6 7.151 -1.917 -0.682 1.00 1.61 O ATOM 79 CB CYS A 6 4.885 -2.292 -2.942 1.00 2.20 C ATOM 80 SG CYS A 6 4.227 -2.647 -4.592 1.00 2.73 S ATOM 0 H CYS A 6 5.272 -4.879 -2.780 1.00 1.72 H new ATOM 0 HA CYS A 6 7.075 -2.456 -3.108 1.00 1.82 H new ATOM 0 HB2 CYS A 6 4.160 -2.613 -2.194 1.00 2.20 H new ATOM 0 HB3 CYS A 6 5.002 -1.214 -2.830 1.00 2.20 H new ATOM 86 N CYS A 7 6.563 -4.042 -0.517 1.00 1.43 N ATOM 87 CA CYS A 7 6.980 -4.161 0.916 1.00 1.29 C ATOM 88 C CYS A 7 8.261 -5.009 0.856 1.00 1.26 C ATOM 89 O CYS A 7 9.359 -4.574 1.143 1.00 2.22 O ATOM 90 CB CYS A 7 5.832 -4.863 1.673 1.00 1.23 C ATOM 91 SG CYS A 7 6.260 -5.824 3.150 1.00 1.28 S ATOM 0 H CYS A 7 6.177 -4.898 -0.915 1.00 1.43 H new ATOM 0 HA CYS A 7 7.172 -3.219 1.430 1.00 1.29 H new ATOM 0 HB2 CYS A 7 5.109 -4.102 1.966 1.00 1.23 H new ATOM 0 HB3 CYS A 7 5.327 -5.530 0.974 1.00 1.23 H new ATOM 97 N THR A 8 8.064 -6.216 0.422 1.00 0.39 N ATOM 98 CA THR A 8 9.183 -7.219 0.284 1.00 0.35 C ATOM 99 C THR A 8 9.532 -7.175 -1.209 1.00 0.68 C ATOM 100 O THR A 8 9.484 -8.128 -1.955 1.00 1.83 O ATOM 101 CB THR A 8 8.670 -8.624 0.705 1.00 0.64 C ATOM 102 OG1 THR A 8 7.840 -8.391 1.828 1.00 1.01 O ATOM 103 CG2 THR A 8 9.746 -9.399 1.400 1.00 1.49 C ATOM 0 H THR A 8 7.150 -6.573 0.145 1.00 0.39 H new ATOM 0 HA THR A 8 10.048 -7.003 0.910 1.00 0.35 H new ATOM 0 HB THR A 8 8.257 -9.116 -0.176 1.00 0.64 H new ATOM 0 HG1 THR A 8 6.980 -8.843 1.698 1.00 1.01 H new ATOM 0 HG21 THR A 8 9.363 -10.379 1.685 1.00 1.49 H new ATOM 0 HG22 THR A 8 10.596 -9.523 0.729 1.00 1.49 H new ATOM 0 HG23 THR A 8 10.064 -8.860 2.293 1.00 1.49 H new ATOM 111 N SER A 9 9.885 -5.969 -1.561 1.00 0.73 N ATOM 112 CA SER A 9 10.298 -5.467 -2.934 1.00 0.67 C ATOM 113 C SER A 9 9.789 -3.997 -3.018 1.00 0.66 C ATOM 114 O SER A 9 9.270 -3.523 -2.026 1.00 1.15 O ATOM 115 CB SER A 9 9.647 -6.330 -4.029 1.00 0.59 C ATOM 116 OG SER A 9 9.876 -5.595 -5.232 1.00 0.81 O ATOM 0 H SER A 9 9.908 -5.217 -0.873 1.00 0.73 H new ATOM 0 HA SER A 9 11.377 -5.522 -3.080 1.00 0.67 H new ATOM 0 HB2 SER A 9 10.097 -7.322 -4.076 1.00 0.59 H new ATOM 0 HB3 SER A 9 8.582 -6.472 -3.845 1.00 0.59 H new ATOM 0 HG SER A 9 9.097 -5.032 -5.425 1.00 0.81 H new ATOM 122 N ILE A 10 9.916 -3.301 -4.115 1.00 0.70 N ATOM 123 CA ILE A 10 9.443 -1.869 -4.209 1.00 0.58 C ATOM 124 C ILE A 10 8.703 -1.319 -5.475 1.00 1.06 C ATOM 125 O ILE A 10 9.193 -1.304 -6.586 1.00 1.47 O ATOM 126 CB ILE A 10 10.663 -0.911 -3.954 1.00 0.51 C ATOM 127 CG1 ILE A 10 11.279 -1.149 -2.538 1.00 1.00 C ATOM 128 CG2 ILE A 10 10.117 0.547 -3.947 1.00 0.89 C ATOM 129 CD1 ILE A 10 12.522 -0.226 -2.333 1.00 1.73 C ATOM 0 H ILE A 10 10.334 -3.662 -4.972 1.00 0.70 H new ATOM 0 HA ILE A 10 8.652 -1.886 -3.460 1.00 0.58 H new ATOM 0 HB ILE A 10 11.415 -1.090 -4.722 1.00 0.51 H new ATOM 0 HG12 ILE A 10 10.534 -0.945 -1.769 1.00 1.00 H new ATOM 0 HG13 ILE A 10 11.570 -2.194 -2.430 1.00 1.00 H new ATOM 0 HG21 ILE A 10 10.938 1.242 -3.772 1.00 0.89 H new ATOM 0 HG22 ILE A 10 9.654 0.767 -4.909 1.00 0.89 H new ATOM 0 HG23 ILE A 10 9.376 0.654 -3.155 1.00 0.89 H new ATOM 0 HD11 ILE A 10 12.944 -0.399 -1.343 1.00 1.73 H new ATOM 0 HD12 ILE A 10 13.271 -0.451 -3.092 1.00 1.73 H new ATOM 0 HD13 ILE A 10 12.219 0.817 -2.421 1.00 1.73 H new ATOM 141 N CYS A 11 7.513 -0.888 -5.207 1.00 1.05 N ATOM 142 CA CYS A 11 6.552 -0.269 -6.209 1.00 1.45 C ATOM 143 C CYS A 11 5.589 0.763 -5.519 1.00 0.86 C ATOM 144 O CYS A 11 4.675 1.357 -6.059 1.00 2.18 O ATOM 145 CB CYS A 11 5.745 -1.412 -6.891 1.00 2.46 C ATOM 146 SG CYS A 11 5.444 -2.976 -6.053 1.00 3.33 S ATOM 0 H CYS A 11 7.121 -0.935 -4.267 1.00 1.05 H new ATOM 0 HA CYS A 11 7.119 0.282 -6.959 1.00 1.45 H new ATOM 0 HB2 CYS A 11 4.771 -1.000 -7.153 1.00 2.46 H new ATOM 0 HB3 CYS A 11 6.254 -1.646 -7.826 1.00 2.46 H new ATOM 152 N SER A 12 5.862 0.922 -4.270 1.00 1.20 N ATOM 153 CA SER A 12 5.172 1.802 -3.264 1.00 2.01 C ATOM 154 C SER A 12 4.642 3.250 -3.494 1.00 1.61 C ATOM 155 O SER A 12 5.388 4.176 -3.690 1.00 2.52 O ATOM 156 CB SER A 12 6.096 1.807 -2.078 1.00 3.99 C ATOM 157 OG SER A 12 6.285 0.405 -1.874 1.00 5.36 O ATOM 0 H SER A 12 6.636 0.414 -3.843 1.00 1.20 H new ATOM 0 HA SER A 12 4.187 1.336 -3.227 1.00 2.01 H new ATOM 0 HB2 SER A 12 7.033 2.323 -2.287 1.00 3.99 H new ATOM 0 HB3 SER A 12 5.651 2.294 -1.210 1.00 3.99 H new ATOM 0 HG SER A 12 7.094 0.258 -1.341 1.00 5.36 H new ATOM 163 N LEU A 13 3.336 3.305 -3.455 1.00 1.66 N ATOM 164 CA LEU A 13 2.312 4.421 -3.590 1.00 1.17 C ATOM 165 C LEU A 13 1.664 4.311 -4.917 1.00 0.81 C ATOM 166 O LEU A 13 0.463 4.239 -5.057 1.00 0.41 O ATOM 167 CB LEU A 13 2.767 5.942 -3.636 1.00 1.33 C ATOM 168 CG LEU A 13 3.866 6.364 -2.757 1.00 3.22 C ATOM 169 CD1 LEU A 13 3.771 7.875 -2.579 1.00 3.02 C ATOM 170 CD2 LEU A 13 3.783 5.705 -1.374 1.00 4.80 C ATOM 0 H LEU A 13 2.836 2.429 -3.302 1.00 1.66 H new ATOM 0 HA LEU A 13 1.741 4.258 -2.676 1.00 1.17 H new ATOM 0 HB2 LEU A 13 3.054 6.173 -4.662 1.00 1.33 H new ATOM 0 HB3 LEU A 13 1.898 6.557 -3.402 1.00 1.33 H new ATOM 0 HG LEU A 13 4.809 6.065 -3.215 1.00 3.22 H new ATOM 0 HD11 LEU A 13 4.577 8.216 -1.929 1.00 3.02 H new ATOM 0 HD12 LEU A 13 3.857 8.362 -3.550 1.00 3.02 H new ATOM 0 HD13 LEU A 13 2.811 8.129 -2.130 1.00 3.02 H new ATOM 0 HD21 LEU A 13 4.615 6.046 -0.758 1.00 4.80 H new ATOM 0 HD22 LEU A 13 2.842 5.979 -0.897 1.00 4.80 H new ATOM 0 HD23 LEU A 13 3.833 4.622 -1.484 1.00 4.80 H new ATOM 182 N TYR A 14 2.577 4.263 -5.838 1.00 1.38 N ATOM 183 CA TYR A 14 2.162 4.183 -7.269 1.00 1.60 C ATOM 184 C TYR A 14 1.216 3.016 -7.348 1.00 1.01 C ATOM 185 O TYR A 14 0.113 3.055 -7.851 1.00 1.21 O ATOM 186 CB TYR A 14 3.305 3.863 -8.305 1.00 2.18 C ATOM 187 CG TYR A 14 4.731 3.717 -7.752 1.00 2.45 C ATOM 188 CD1 TYR A 14 5.244 4.473 -6.720 1.00 2.86 C ATOM 189 CD2 TYR A 14 5.535 2.750 -8.312 1.00 2.76 C ATOM 190 CE1 TYR A 14 6.528 4.252 -6.262 1.00 3.20 C ATOM 191 CE2 TYR A 14 6.817 2.541 -7.848 1.00 3.05 C ATOM 192 CZ TYR A 14 7.324 3.288 -6.816 1.00 3.14 C ATOM 193 OH TYR A 14 8.600 3.054 -6.352 1.00 3.52 O ATOM 0 H TYR A 14 3.583 4.275 -5.671 1.00 1.38 H new ATOM 0 HA TYR A 14 1.765 5.163 -7.533 1.00 1.60 H new ATOM 0 HB2 TYR A 14 3.046 2.938 -8.820 1.00 2.18 H new ATOM 0 HB3 TYR A 14 3.313 4.654 -9.055 1.00 2.18 H new ATOM 0 HD1 TYR A 14 4.638 5.243 -6.267 1.00 2.86 H new ATOM 0 HD2 TYR A 14 5.157 2.147 -9.125 1.00 2.76 H new ATOM 0 HE1 TYR A 14 6.911 4.852 -5.450 1.00 3.20 H new ATOM 0 HE2 TYR A 14 7.430 1.778 -8.304 1.00 3.05 H new ATOM 0 HH TYR A 14 8.637 3.237 -5.390 1.00 3.52 H new ATOM 203 N GLN A 15 1.756 1.965 -6.808 1.00 0.69 N ATOM 204 CA GLN A 15 0.962 0.736 -6.791 1.00 0.47 C ATOM 205 C GLN A 15 -0.196 0.832 -5.821 1.00 0.80 C ATOM 206 O GLN A 15 -1.320 0.687 -6.239 1.00 1.89 O ATOM 207 CB GLN A 15 1.961 -0.411 -6.482 1.00 0.15 C ATOM 208 CG GLN A 15 2.703 -0.171 -5.146 1.00 2.28 C ATOM 209 CD GLN A 15 2.113 -0.800 -3.926 1.00 3.74 C ATOM 210 OE1 GLN A 15 2.279 -0.278 -2.856 1.00 4.82 O ATOM 211 NE2 GLN A 15 1.441 -1.883 -3.965 1.00 4.10 N ATOM 0 H GLN A 15 2.686 1.912 -6.392 1.00 0.69 H new ATOM 0 HA GLN A 15 0.475 0.546 -7.748 1.00 0.47 H new ATOM 0 HB2 GLN A 15 1.425 -1.359 -6.437 1.00 0.15 H new ATOM 0 HB3 GLN A 15 2.685 -0.492 -7.292 1.00 0.15 H new ATOM 0 HG2 GLN A 15 3.725 -0.534 -5.255 1.00 2.28 H new ATOM 0 HG3 GLN A 15 2.763 0.904 -4.979 1.00 2.28 H new ATOM 0 HE21 GLN A 15 1.281 -2.352 -4.856 1.00 4.10 H new ATOM 0 HE22 GLN A 15 1.063 -2.280 -3.105 1.00 4.10 H new ATOM 220 N LEU A 16 0.101 1.066 -4.575 1.00 0.34 N ATOM 221 CA LEU A 16 -0.934 1.190 -3.466 1.00 0.47 C ATOM 222 C LEU A 16 -2.320 1.473 -4.045 1.00 0.67 C ATOM 223 O LEU A 16 -3.271 0.779 -3.742 1.00 0.88 O ATOM 224 CB LEU A 16 -0.530 2.331 -2.463 1.00 0.53 C ATOM 225 CG LEU A 16 0.717 1.942 -1.635 1.00 0.41 C ATOM 226 CD1 LEU A 16 0.980 3.013 -0.582 1.00 1.27 C ATOM 227 CD2 LEU A 16 0.471 0.665 -0.825 1.00 1.22 C ATOM 0 H LEU A 16 1.060 1.185 -4.248 1.00 0.34 H new ATOM 0 HA LEU A 16 -0.969 0.242 -2.929 1.00 0.47 H new ATOM 0 HB2 LEU A 16 -0.329 3.249 -3.016 1.00 0.53 H new ATOM 0 HB3 LEU A 16 -1.363 2.539 -1.792 1.00 0.53 H new ATOM 0 HG LEU A 16 1.538 1.818 -2.342 1.00 0.41 H new ATOM 0 HD11 LEU A 16 1.859 2.740 0.003 1.00 1.27 H new ATOM 0 HD12 LEU A 16 1.153 3.971 -1.073 1.00 1.27 H new ATOM 0 HD13 LEU A 16 0.116 3.094 0.078 1.00 1.27 H new ATOM 0 HD21 LEU A 16 1.366 0.418 -0.254 1.00 1.22 H new ATOM 0 HD22 LEU A 16 -0.363 0.823 -0.142 1.00 1.22 H new ATOM 0 HD23 LEU A 16 0.235 -0.156 -1.502 1.00 1.22 H new ATOM 239 N GLU A 17 -2.356 2.482 -4.870 1.00 0.61 N ATOM 240 CA GLU A 17 -3.624 2.912 -5.560 1.00 0.88 C ATOM 241 C GLU A 17 -4.449 1.697 -6.001 1.00 0.80 C ATOM 242 O GLU A 17 -5.512 1.371 -5.500 1.00 0.63 O ATOM 243 CB GLU A 17 -3.185 3.768 -6.746 1.00 1.14 C ATOM 244 CG GLU A 17 -3.131 5.185 -6.204 1.00 1.09 C ATOM 245 CD GLU A 17 -4.526 5.799 -5.923 1.00 1.96 C ATOM 246 OE1 GLU A 17 -5.493 5.279 -6.451 1.00 2.29 O ATOM 247 OE2 GLU A 17 -4.639 6.769 -5.195 1.00 2.98 O ATOM 0 H GLU A 17 -1.541 3.047 -5.107 1.00 0.61 H new ATOM 0 HA GLU A 17 -4.274 3.480 -4.894 1.00 0.88 H new ATOM 0 HB2 GLU A 17 -2.213 3.452 -7.123 1.00 1.14 H new ATOM 0 HB3 GLU A 17 -3.890 3.688 -7.574 1.00 1.14 H new ATOM 0 HG2 GLU A 17 -2.549 5.190 -5.282 1.00 1.09 H new ATOM 0 HG3 GLU A 17 -2.603 5.817 -6.917 1.00 1.09 H new ATOM 254 N ASN A 18 -3.831 1.066 -6.948 1.00 0.95 N ATOM 255 CA ASN A 18 -4.292 -0.163 -7.655 1.00 1.03 C ATOM 256 C ASN A 18 -5.041 -1.197 -6.733 1.00 1.12 C ATOM 257 O ASN A 18 -5.789 -2.010 -7.239 1.00 1.28 O ATOM 258 CB ASN A 18 -2.938 -0.628 -8.347 1.00 1.10 C ATOM 259 CG ASN A 18 -3.006 -1.923 -9.121 1.00 1.13 C ATOM 260 OD1 ASN A 18 -2.009 -2.411 -9.596 1.00 1.24 O ATOM 261 ND2 ASN A 18 -4.098 -2.566 -9.311 1.00 1.28 N ATOM 0 H ASN A 18 -2.928 1.389 -7.296 1.00 0.95 H new ATOM 0 HA ASN A 18 -5.090 -0.018 -8.383 1.00 1.03 H new ATOM 0 HB2 ASN A 18 -2.608 0.161 -9.023 1.00 1.10 H new ATOM 0 HB3 ASN A 18 -2.174 -0.727 -7.576 1.00 1.10 H new ATOM 0 HD21 ASN A 18 -4.091 -3.439 -9.839 1.00 1.28 H new ATOM 0 HD22 ASN A 18 -4.975 -2.205 -8.934 1.00 1.28 H new ATOM 268 N TYR A 19 -4.837 -1.145 -5.441 1.00 1.06 N ATOM 269 CA TYR A 19 -5.512 -2.099 -4.459 1.00 1.21 C ATOM 270 C TYR A 19 -6.314 -1.301 -3.394 1.00 1.12 C ATOM 271 O TYR A 19 -7.429 -1.636 -3.056 1.00 1.40 O ATOM 272 CB TYR A 19 -4.373 -3.016 -3.787 1.00 1.32 C ATOM 273 CG TYR A 19 -3.229 -2.953 -4.768 1.00 1.81 C ATOM 274 CD1 TYR A 19 -3.209 -3.683 -5.928 1.00 2.94 C ATOM 275 CD2 TYR A 19 -2.217 -2.089 -4.497 1.00 1.56 C ATOM 276 CE1 TYR A 19 -2.161 -3.522 -6.805 1.00 3.37 C ATOM 277 CE2 TYR A 19 -1.185 -1.943 -5.374 1.00 2.22 C ATOM 278 CZ TYR A 19 -1.147 -2.655 -6.536 1.00 2.92 C ATOM 279 OH TYR A 19 -0.126 -2.507 -7.442 1.00 3.58 O ATOM 0 H TYR A 19 -4.216 -0.468 -4.998 1.00 1.06 H new ATOM 0 HA TYR A 19 -6.226 -2.740 -4.977 1.00 1.21 H new ATOM 0 HB2 TYR A 19 -4.081 -2.636 -2.808 1.00 1.32 H new ATOM 0 HB3 TYR A 19 -4.719 -4.040 -3.642 1.00 1.32 H new ATOM 0 HD1 TYR A 19 -4.006 -4.376 -6.151 1.00 2.94 H new ATOM 0 HD2 TYR A 19 -2.230 -1.515 -3.582 1.00 1.56 H new ATOM 0 HE1 TYR A 19 -2.143 -4.093 -7.722 1.00 3.37 H new ATOM 0 HE2 TYR A 19 -0.386 -1.254 -5.146 1.00 2.22 H new ATOM 0 HH TYR A 19 -0.498 -2.443 -8.346 1.00 3.58 H new ATOM 289 N CYS A 20 -5.740 -0.249 -2.877 1.00 0.79 N ATOM 290 CA CYS A 20 -6.443 0.582 -1.841 1.00 0.82 C ATOM 291 C CYS A 20 -7.834 1.062 -2.292 1.00 1.07 C ATOM 292 O CYS A 20 -8.809 0.964 -1.580 1.00 2.27 O ATOM 293 CB CYS A 20 -5.494 1.741 -1.505 1.00 0.71 C ATOM 294 SG CYS A 20 -5.044 2.903 -2.805 1.00 2.85 S ATOM 0 H CYS A 20 -4.807 0.078 -3.126 1.00 0.79 H new ATOM 0 HA CYS A 20 -6.655 -0.015 -0.954 1.00 0.82 H new ATOM 0 HB2 CYS A 20 -5.946 2.312 -0.694 1.00 0.71 H new ATOM 0 HB3 CYS A 20 -4.572 1.309 -1.115 1.00 0.71 H new ATOM 300 N ASN A 21 -7.858 1.571 -3.476 1.00 0.83 N ATOM 301 CA ASN A 21 -9.115 2.107 -4.126 1.00 0.69 C ATOM 302 C ASN A 21 -10.474 1.533 -3.632 1.00 1.57 C ATOM 303 O ASN A 21 -11.478 2.219 -3.622 1.00 1.40 O ATOM 304 CB ASN A 21 -8.955 1.898 -5.670 1.00 1.56 C ATOM 305 CG ASN A 21 -8.215 3.096 -6.227 1.00 2.99 C ATOM 306 OD1 ASN A 21 -8.687 4.205 -6.197 1.00 4.01 O ATOM 307 ND2 ASN A 21 -7.058 2.979 -6.745 1.00 3.72 N ATOM 0 H ASN A 21 -7.029 1.650 -4.064 1.00 0.83 H new ATOM 0 HA ASN A 21 -9.188 3.155 -3.834 1.00 0.69 H new ATOM 0 HB2 ASN A 21 -8.405 0.980 -5.876 1.00 1.56 H new ATOM 0 HB3 ASN A 21 -9.931 1.798 -6.145 1.00 1.56 H new ATOM 0 HD21 ASN A 21 -6.577 3.801 -7.109 1.00 3.72 H new ATOM 0 HD22 ASN A 21 -6.612 2.063 -6.796 1.00 3.72 H new ATOM 315 N PHE B 1 5.244 10.655 -0.548 1.00 5.48 N ATOM 316 CA PHE B 1 5.610 9.800 0.629 1.00 5.43 C ATOM 317 C PHE B 1 6.566 8.612 0.317 1.00 4.62 C ATOM 318 O PHE B 1 6.817 8.275 -0.816 1.00 3.78 O ATOM 319 CB PHE B 1 4.270 9.304 1.232 1.00 6.06 C ATOM 320 CG PHE B 1 3.527 10.498 1.839 1.00 6.80 C ATOM 321 CD1 PHE B 1 3.975 11.075 3.009 1.00 7.75 C ATOM 322 CD2 PHE B 1 2.408 11.018 1.225 1.00 6.68 C ATOM 323 CE1 PHE B 1 3.316 12.154 3.558 1.00 8.42 C ATOM 324 CE2 PHE B 1 1.746 12.097 1.770 1.00 7.40 C ATOM 325 CZ PHE B 1 2.200 12.666 2.938 1.00 8.21 C ATOM 0 H1 PHE B 1 4.239 10.914 -0.489 1.00 5.48 H new ATOM 0 H2 PHE B 1 5.825 11.518 -0.544 1.00 5.48 H new ATOM 0 H3 PHE B 1 5.414 10.126 -1.427 1.00 5.48 H new ATOM 0 HA PHE B 1 6.190 10.402 1.329 1.00 5.43 H new ATOM 0 HB2 PHE B 1 3.661 8.834 0.460 1.00 6.06 H new ATOM 0 HB3 PHE B 1 4.457 8.549 1.995 1.00 6.06 H new ATOM 0 HD1 PHE B 1 4.851 10.677 3.500 1.00 7.75 H new ATOM 0 HD2 PHE B 1 2.047 10.576 0.308 1.00 6.68 H new ATOM 0 HE1 PHE B 1 3.676 12.597 4.475 1.00 8.42 H new ATOM 0 HE2 PHE B 1 0.870 12.496 1.280 1.00 7.40 H new ATOM 0 HZ PHE B 1 1.682 13.511 3.366 1.00 8.21 H new ATOM 335 N VAL B 2 7.071 8.034 1.375 1.00 5.06 N ATOM 336 CA VAL B 2 8.031 6.854 1.432 1.00 4.54 C ATOM 337 C VAL B 2 7.832 5.635 0.490 1.00 3.18 C ATOM 338 O VAL B 2 7.636 4.483 0.817 1.00 3.43 O ATOM 339 CB VAL B 2 8.026 6.487 2.917 1.00 6.00 C ATOM 340 CG1 VAL B 2 6.612 6.118 3.407 1.00 6.91 C ATOM 341 CG2 VAL B 2 8.951 5.345 3.305 1.00 6.06 C ATOM 0 H VAL B 2 6.834 8.365 2.310 1.00 5.06 H new ATOM 0 HA VAL B 2 8.990 7.168 1.020 1.00 4.54 H new ATOM 0 HB VAL B 2 8.395 7.393 3.397 1.00 6.00 H new ATOM 0 HG11 VAL B 2 6.649 5.863 4.466 1.00 6.91 H new ATOM 0 HG12 VAL B 2 5.943 6.966 3.261 1.00 6.91 H new ATOM 0 HG13 VAL B 2 6.242 5.263 2.841 1.00 6.91 H new ATOM 0 HG21 VAL B 2 8.874 5.163 4.377 1.00 6.06 H new ATOM 0 HG22 VAL B 2 8.664 4.444 2.762 1.00 6.06 H new ATOM 0 HG23 VAL B 2 9.979 5.608 3.054 1.00 6.06 H new ATOM 351 N ASN B 3 7.943 6.031 -0.721 1.00 2.41 N ATOM 352 CA ASN B 3 7.826 5.207 -1.981 1.00 2.16 C ATOM 353 C ASN B 3 8.797 3.991 -2.181 1.00 1.86 C ATOM 354 O ASN B 3 9.020 3.554 -3.294 1.00 2.95 O ATOM 355 CB ASN B 3 7.960 6.264 -3.100 1.00 2.73 C ATOM 356 CG ASN B 3 9.164 7.127 -2.785 1.00 2.20 C ATOM 357 OD1 ASN B 3 10.299 6.750 -2.927 1.00 2.70 O ATOM 358 ND2 ASN B 3 8.995 8.313 -2.328 1.00 2.39 N ATOM 0 H ASN B 3 8.134 7.010 -0.933 1.00 2.41 H new ATOM 0 HA ASN B 3 6.884 4.660 -1.960 1.00 2.16 H new ATOM 0 HB2 ASN B 3 8.081 5.780 -4.069 1.00 2.73 H new ATOM 0 HB3 ASN B 3 7.058 6.874 -3.158 1.00 2.73 H new ATOM 0 HD21 ASN B 3 9.803 8.892 -2.102 1.00 2.39 H new ATOM 0 HD22 ASN B 3 8.052 8.677 -2.190 1.00 2.39 H new ATOM 365 N GLN B 4 9.307 3.483 -1.092 1.00 1.01 N ATOM 366 CA GLN B 4 10.267 2.321 -1.053 1.00 1.02 C ATOM 367 C GLN B 4 9.763 1.042 -0.262 1.00 0.88 C ATOM 368 O GLN B 4 8.645 0.622 -0.466 1.00 0.81 O ATOM 369 CB GLN B 4 11.589 2.969 -0.491 1.00 1.58 C ATOM 370 CG GLN B 4 11.303 3.751 0.845 1.00 2.08 C ATOM 371 CD GLN B 4 10.783 2.796 1.883 1.00 3.18 C ATOM 372 OE1 GLN B 4 9.524 2.620 2.044 1.00 3.87 O flip ATOM 373 NE2 GLN B 4 11.528 2.154 2.576 1.00 4.09 N flip ATOM 0 H GLN B 4 9.086 3.847 -0.165 1.00 1.01 H new ATOM 0 HA GLN B 4 10.404 1.875 -2.038 1.00 1.02 H new ATOM 0 HB2 GLN B 4 12.332 2.192 -0.311 1.00 1.58 H new ATOM 0 HB3 GLN B 4 12.010 3.648 -1.232 1.00 1.58 H new ATOM 0 HG2 GLN B 4 12.215 4.230 1.201 1.00 2.08 H new ATOM 0 HG3 GLN B 4 10.575 4.543 0.667 1.00 2.08 H new ATOM 0 HE21 GLN B 4 12.537 2.265 2.479 1.00 4.09 H new ATOM 0 HE22 GLN B 4 11.150 1.499 3.261 1.00 4.09 H new ATOM 382 N HIS B 5 10.560 0.468 0.604 1.00 0.99 N ATOM 383 CA HIS B 5 10.181 -0.757 1.410 1.00 0.95 C ATOM 384 C HIS B 5 9.237 -0.533 2.634 1.00 0.80 C ATOM 385 O HIS B 5 9.656 -0.504 3.777 1.00 0.65 O ATOM 386 CB HIS B 5 11.493 -1.434 1.918 1.00 1.02 C ATOM 387 CG HIS B 5 12.178 -2.208 0.818 1.00 0.95 C ATOM 388 ND1 HIS B 5 11.629 -3.184 0.194 1.00 0.90 N ATOM 389 CD2 HIS B 5 13.425 -2.088 0.254 1.00 1.37 C ATOM 390 CE1 HIS B 5 12.453 -3.645 -0.696 1.00 1.12 C ATOM 391 NE2 HIS B 5 13.586 -2.991 -0.691 1.00 1.20 N ATOM 0 H HIS B 5 11.502 0.807 0.800 1.00 0.99 H new ATOM 0 HA HIS B 5 9.602 -1.374 0.723 1.00 0.95 H new ATOM 0 HB2 HIS B 5 12.170 -0.673 2.305 1.00 1.02 H new ATOM 0 HB3 HIS B 5 11.261 -2.104 2.746 1.00 1.02 H new ATOM 0 HD1 HIS B 5 10.690 -3.542 0.370 1.00 0.90 H new ATOM 0 HD2 HIS B 5 14.166 -1.358 0.544 1.00 1.37 H new ATOM 0 HE1 HIS B 5 12.231 -4.468 -1.359 1.00 1.12 H new ATOM 399 N LEU B 6 7.970 -0.376 2.391 1.00 0.89 N ATOM 400 CA LEU B 6 7.009 -0.164 3.546 1.00 0.82 C ATOM 401 C LEU B 6 6.170 -1.464 3.754 1.00 0.83 C ATOM 402 O LEU B 6 5.565 -1.980 2.839 1.00 0.95 O ATOM 403 CB LEU B 6 6.120 1.090 3.204 1.00 0.87 C ATOM 404 CG LEU B 6 4.990 0.852 2.194 1.00 1.67 C ATOM 405 CD1 LEU B 6 4.292 2.187 1.965 1.00 1.99 C ATOM 406 CD2 LEU B 6 5.536 0.386 0.865 1.00 2.57 C ATOM 0 H LEU B 6 7.546 -0.382 1.463 1.00 0.89 H new ATOM 0 HA LEU B 6 7.529 0.031 4.484 1.00 0.82 H new ATOM 0 HB2 LEU B 6 5.682 1.464 4.129 1.00 0.87 H new ATOM 0 HB3 LEU B 6 6.768 1.876 2.817 1.00 0.87 H new ATOM 0 HG LEU B 6 4.316 0.090 2.586 1.00 1.67 H new ATOM 0 HD11 LEU B 6 3.480 2.055 1.250 1.00 1.99 H new ATOM 0 HD12 LEU B 6 3.888 2.553 2.909 1.00 1.99 H new ATOM 0 HD13 LEU B 6 5.008 2.909 1.572 1.00 1.99 H new ATOM 0 HD21 LEU B 6 4.712 0.225 0.169 1.00 2.57 H new ATOM 0 HD22 LEU B 6 6.209 1.143 0.462 1.00 2.57 H new ATOM 0 HD23 LEU B 6 6.082 -0.548 1.003 1.00 2.57 H new ATOM 418 N CYS B 7 6.129 -1.994 4.950 1.00 0.72 N ATOM 419 CA CYS B 7 5.335 -3.261 5.175 1.00 0.74 C ATOM 420 C CYS B 7 4.107 -3.214 6.131 1.00 0.68 C ATOM 421 O CYS B 7 3.750 -2.191 6.662 1.00 0.95 O ATOM 422 CB CYS B 7 6.377 -4.304 5.634 1.00 0.83 C ATOM 423 SG CYS B 7 5.991 -6.035 5.264 1.00 1.09 S ATOM 0 H CYS B 7 6.599 -1.619 5.774 1.00 0.72 H new ATOM 0 HA CYS B 7 4.830 -3.498 4.239 1.00 0.74 H new ATOM 0 HB2 CYS B 7 7.333 -4.060 5.172 1.00 0.83 H new ATOM 0 HB3 CYS B 7 6.509 -4.205 6.711 1.00 0.83 H new ATOM 429 N GLY B 8 3.503 -4.357 6.300 1.00 1.35 N ATOM 430 CA GLY B 8 2.275 -4.585 7.178 1.00 1.46 C ATOM 431 C GLY B 8 1.365 -3.468 7.686 1.00 1.49 C ATOM 432 O GLY B 8 0.240 -3.332 7.235 1.00 1.85 O ATOM 0 H GLY B 8 3.821 -5.210 5.840 1.00 1.35 H new ATOM 0 HA2 GLY B 8 1.633 -5.274 6.629 1.00 1.46 H new ATOM 0 HA3 GLY B 8 2.628 -5.115 8.063 1.00 1.46 H new ATOM 436 N ASP B 9 1.900 -2.735 8.597 1.00 1.43 N ATOM 437 CA ASP B 9 1.228 -1.589 9.263 1.00 1.41 C ATOM 438 C ASP B 9 1.464 -0.272 8.480 1.00 1.14 C ATOM 439 O ASP B 9 0.554 0.440 8.101 1.00 1.08 O ATOM 440 CB ASP B 9 1.816 -1.583 10.716 1.00 1.43 C ATOM 441 CG ASP B 9 3.344 -1.544 10.818 1.00 1.04 C ATOM 442 OD1 ASP B 9 4.021 -1.852 9.852 1.00 1.89 O ATOM 443 OD2 ASP B 9 3.741 -1.201 11.906 1.00 0.85 O ATOM 0 H ASP B 9 2.849 -2.892 8.937 1.00 1.43 H new ATOM 0 HA ASP B 9 0.142 -1.680 9.292 1.00 1.41 H new ATOM 0 HB2 ASP B 9 1.413 -0.720 11.247 1.00 1.43 H new ATOM 0 HB3 ASP B 9 1.459 -2.472 11.236 1.00 1.43 H new ATOM 448 N HIS B 10 2.702 -0.012 8.229 1.00 1.04 N ATOM 449 CA HIS B 10 3.108 1.229 7.481 1.00 0.83 C ATOM 450 C HIS B 10 2.450 1.144 6.080 1.00 0.86 C ATOM 451 O HIS B 10 1.971 2.076 5.468 1.00 1.14 O ATOM 452 CB HIS B 10 4.640 1.181 7.509 1.00 0.73 C ATOM 453 CG HIS B 10 5.264 2.454 6.961 1.00 0.83 C ATOM 454 ND1 HIS B 10 4.796 3.643 7.113 1.00 1.31 N ATOM 455 CD2 HIS B 10 6.416 2.637 6.226 1.00 1.29 C ATOM 456 CE1 HIS B 10 5.576 4.499 6.532 1.00 1.63 C ATOM 457 NE2 HIS B 10 6.599 3.914 5.965 1.00 1.52 N ATOM 0 H HIS B 10 3.479 -0.610 8.510 1.00 1.04 H new ATOM 0 HA HIS B 10 2.787 2.187 7.890 1.00 0.83 H new ATOM 0 HB2 HIS B 10 4.978 1.024 8.533 1.00 0.73 H new ATOM 0 HB3 HIS B 10 4.986 0.328 6.925 1.00 0.73 H new ATOM 0 HD1 HIS B 10 3.940 3.877 7.615 1.00 1.31 H new ATOM 0 HD2 HIS B 10 7.076 1.843 5.909 1.00 1.29 H new ATOM 0 HE1 HIS B 10 5.403 5.565 6.518 1.00 1.63 H new ATOM 465 N LEU B 11 2.445 -0.060 5.598 1.00 0.95 N ATOM 466 CA LEU B 11 1.854 -0.388 4.268 1.00 1.01 C ATOM 467 C LEU B 11 0.337 -0.108 4.340 1.00 1.14 C ATOM 468 O LEU B 11 -0.186 0.592 3.500 1.00 1.21 O ATOM 469 CB LEU B 11 2.188 -1.858 4.000 1.00 1.02 C ATOM 470 CG LEU B 11 1.657 -2.309 2.643 1.00 1.13 C ATOM 471 CD1 LEU B 11 2.341 -1.516 1.520 1.00 1.09 C ATOM 472 CD2 LEU B 11 2.068 -3.758 2.481 1.00 1.28 C ATOM 0 H LEU B 11 2.840 -0.864 6.086 1.00 0.95 H new ATOM 0 HA LEU B 11 2.249 0.212 3.449 1.00 1.01 H new ATOM 0 HB2 LEU B 11 3.268 -2.000 4.036 1.00 1.02 H new ATOM 0 HB3 LEU B 11 1.759 -2.480 4.786 1.00 1.02 H new ATOM 0 HG LEU B 11 0.578 -2.163 2.591 1.00 1.13 H new ATOM 0 HD11 LEU B 11 1.955 -1.845 0.555 1.00 1.09 H new ATOM 0 HD12 LEU B 11 2.137 -0.453 1.649 1.00 1.09 H new ATOM 0 HD13 LEU B 11 3.417 -1.686 1.558 1.00 1.09 H new ATOM 0 HD21 LEU B 11 1.711 -4.132 1.521 1.00 1.28 H new ATOM 0 HD22 LEU B 11 3.155 -3.834 2.519 1.00 1.28 H new ATOM 0 HD23 LEU B 11 1.634 -4.351 3.286 1.00 1.28 H new ATOM 484 N VAL B 12 -0.380 -0.628 5.306 1.00 1.19 N ATOM 485 CA VAL B 12 -1.856 -0.297 5.321 1.00 1.34 C ATOM 486 C VAL B 12 -2.037 1.227 5.476 1.00 1.30 C ATOM 487 O VAL B 12 -2.774 1.848 4.733 1.00 1.33 O ATOM 488 CB VAL B 12 -2.562 -1.021 6.483 1.00 1.50 C ATOM 489 CG1 VAL B 12 -1.951 -0.735 7.831 1.00 1.45 C ATOM 490 CG2 VAL B 12 -3.992 -0.515 6.521 1.00 1.74 C ATOM 0 H VAL B 12 -0.040 -1.236 6.051 1.00 1.19 H new ATOM 0 HA VAL B 12 -2.300 -0.629 4.383 1.00 1.34 H new ATOM 0 HB VAL B 12 -2.477 -2.093 6.305 1.00 1.50 H new ATOM 0 HG11 VAL B 12 -2.499 -1.278 8.601 1.00 1.45 H new ATOM 0 HG12 VAL B 12 -0.909 -1.055 7.833 1.00 1.45 H new ATOM 0 HG13 VAL B 12 -2.003 0.335 8.034 1.00 1.45 H new ATOM 0 HG21 VAL B 12 -4.530 -1.004 7.333 1.00 1.74 H new ATOM 0 HG22 VAL B 12 -3.992 0.563 6.683 1.00 1.74 H new ATOM 0 HG23 VAL B 12 -4.483 -0.740 5.574 1.00 1.74 H new ATOM 500 N GLU B 13 -1.366 1.783 6.446 1.00 1.25 N ATOM 501 CA GLU B 13 -1.378 3.230 6.766 1.00 1.22 C ATOM 502 C GLU B 13 -1.295 3.949 5.408 1.00 1.13 C ATOM 503 O GLU B 13 -2.043 4.849 5.072 1.00 1.33 O ATOM 504 CB GLU B 13 -0.171 3.365 7.690 1.00 1.32 C ATOM 505 CG GLU B 13 0.103 4.824 8.023 1.00 0.89 C ATOM 506 CD GLU B 13 1.366 4.972 8.866 1.00 1.23 C ATOM 507 OE1 GLU B 13 2.397 4.572 8.353 1.00 2.45 O ATOM 508 OE2 GLU B 13 1.220 5.472 9.962 1.00 1.14 O ATOM 0 H GLU B 13 -0.767 1.244 7.072 1.00 1.25 H new ATOM 0 HA GLU B 13 -2.246 3.658 7.268 1.00 1.22 H new ATOM 0 HB2 GLU B 13 -0.348 2.806 8.609 1.00 1.32 H new ATOM 0 HB3 GLU B 13 0.706 2.926 7.214 1.00 1.32 H new ATOM 0 HG2 GLU B 13 0.209 5.396 7.101 1.00 0.89 H new ATOM 0 HG3 GLU B 13 -0.747 5.242 8.561 1.00 0.89 H new ATOM 515 N ALA B 14 -0.359 3.471 4.634 1.00 0.87 N ATOM 516 CA ALA B 14 -0.133 4.031 3.294 1.00 0.78 C ATOM 517 C ALA B 14 -1.361 3.764 2.392 1.00 0.95 C ATOM 518 O ALA B 14 -1.907 4.686 1.822 1.00 0.94 O ATOM 519 CB ALA B 14 1.184 3.377 2.797 1.00 0.60 C ATOM 0 H ALA B 14 0.263 2.703 4.888 1.00 0.87 H new ATOM 0 HA ALA B 14 -0.023 5.115 3.285 1.00 0.78 H new ATOM 0 HB1 ALA B 14 1.420 3.747 1.799 1.00 0.60 H new ATOM 0 HB2 ALA B 14 1.996 3.630 3.479 1.00 0.60 H new ATOM 0 HB3 ALA B 14 1.062 2.294 2.763 1.00 0.60 H new ATOM 525 N LEU B 15 -1.773 2.531 2.267 1.00 1.12 N ATOM 526 CA LEU B 15 -2.981 2.207 1.407 1.00 1.33 C ATOM 527 C LEU B 15 -4.102 3.226 1.677 1.00 1.44 C ATOM 528 O LEU B 15 -4.752 3.721 0.779 1.00 1.55 O ATOM 529 CB LEU B 15 -3.529 0.807 1.730 1.00 1.31 C ATOM 530 CG LEU B 15 -2.588 -0.286 1.261 1.00 1.71 C ATOM 531 CD1 LEU B 15 -3.169 -1.581 1.783 1.00 2.11 C ATOM 532 CD2 LEU B 15 -2.659 -0.385 -0.268 1.00 2.12 C ATOM 0 H LEU B 15 -1.336 1.726 2.716 1.00 1.12 H new ATOM 0 HA LEU B 15 -2.665 2.245 0.365 1.00 1.33 H new ATOM 0 HB2 LEU B 15 -3.685 0.716 2.805 1.00 1.31 H new ATOM 0 HB3 LEU B 15 -4.502 0.678 1.255 1.00 1.31 H new ATOM 0 HG LEU B 15 -1.568 -0.092 1.593 1.00 1.71 H new ATOM 0 HD11 LEU B 15 -2.535 -2.413 1.478 1.00 2.11 H new ATOM 0 HD12 LEU B 15 -3.221 -1.544 2.871 1.00 2.11 H new ATOM 0 HD13 LEU B 15 -4.171 -1.720 1.376 1.00 2.11 H new ATOM 0 HD21 LEU B 15 -1.985 -1.169 -0.614 1.00 2.12 H new ATOM 0 HD22 LEU B 15 -3.679 -0.624 -0.570 1.00 2.12 H new ATOM 0 HD23 LEU B 15 -2.364 0.567 -0.708 1.00 2.12 H new ATOM 544 N TYR B 16 -4.279 3.487 2.942 1.00 1.43 N ATOM 545 CA TYR B 16 -5.318 4.457 3.386 1.00 1.52 C ATOM 546 C TYR B 16 -4.884 5.871 2.914 1.00 1.34 C ATOM 547 O TYR B 16 -5.631 6.532 2.226 1.00 1.67 O ATOM 548 CB TYR B 16 -5.422 4.334 4.929 1.00 1.71 C ATOM 549 CG TYR B 16 -6.781 4.934 5.242 1.00 2.14 C ATOM 550 CD1 TYR B 16 -6.947 6.297 5.323 1.00 2.33 C ATOM 551 CD2 TYR B 16 -7.869 4.105 5.396 1.00 3.02 C ATOM 552 CE1 TYR B 16 -8.206 6.825 5.552 1.00 3.37 C ATOM 553 CE2 TYR B 16 -9.121 4.642 5.622 1.00 3.80 C ATOM 554 CZ TYR B 16 -9.289 5.997 5.697 1.00 3.98 C ATOM 555 OH TYR B 16 -10.541 6.522 5.888 1.00 5.04 O ATOM 0 H TYR B 16 -3.740 3.063 3.697 1.00 1.43 H new ATOM 0 HA TYR B 16 -6.303 4.262 2.961 1.00 1.52 H new ATOM 0 HB2 TYR B 16 -5.357 3.296 5.254 1.00 1.71 H new ATOM 0 HB3 TYR B 16 -4.619 4.875 5.430 1.00 1.71 H new ATOM 0 HD1 TYR B 16 -6.097 6.954 5.208 1.00 2.33 H new ATOM 0 HD2 TYR B 16 -7.743 3.034 5.340 1.00 3.02 H new ATOM 0 HE1 TYR B 16 -8.336 7.895 5.617 1.00 3.37 H new ATOM 0 HE2 TYR B 16 -9.972 3.988 5.740 1.00 3.80 H new ATOM 0 HH TYR B 16 -10.973 6.662 5.020 1.00 5.04 H new ATOM 565 N LEU B 17 -3.710 6.302 3.295 1.00 0.95 N ATOM 566 CA LEU B 17 -3.169 7.654 2.886 1.00 0.88 C ATOM 567 C LEU B 17 -3.505 7.903 1.382 1.00 0.54 C ATOM 568 O LEU B 17 -3.915 8.970 0.974 1.00 0.51 O ATOM 569 CB LEU B 17 -1.633 7.595 3.192 1.00 1.20 C ATOM 570 CG LEU B 17 -0.921 8.959 3.021 1.00 1.06 C ATOM 571 CD1 LEU B 17 0.468 8.843 3.656 1.00 2.25 C ATOM 572 CD2 LEU B 17 -0.670 9.260 1.541 1.00 1.74 C ATOM 0 H LEU B 17 -3.079 5.765 3.890 1.00 0.95 H new ATOM 0 HA LEU B 17 -3.611 8.491 3.426 1.00 0.88 H new ATOM 0 HB2 LEU B 17 -1.486 7.242 4.213 1.00 1.20 H new ATOM 0 HB3 LEU B 17 -1.166 6.864 2.532 1.00 1.20 H new ATOM 0 HG LEU B 17 -1.543 9.733 3.471 1.00 1.06 H new ATOM 0 HD11 LEU B 17 0.996 9.791 3.551 1.00 2.25 H new ATOM 0 HD12 LEU B 17 0.365 8.599 4.713 1.00 2.25 H new ATOM 0 HD13 LEU B 17 1.032 8.056 3.156 1.00 2.25 H new ATOM 0 HD21 LEU B 17 -0.169 10.223 1.446 1.00 1.74 H new ATOM 0 HD22 LEU B 17 -0.041 8.480 1.113 1.00 1.74 H new ATOM 0 HD23 LEU B 17 -1.621 9.292 1.010 1.00 1.74 H new ATOM 584 N VAL B 18 -3.295 6.859 0.631 1.00 0.55 N ATOM 585 CA VAL B 18 -3.542 6.825 -0.848 1.00 0.43 C ATOM 586 C VAL B 18 -5.048 6.752 -1.251 1.00 0.38 C ATOM 587 O VAL B 18 -5.524 7.690 -1.857 1.00 0.15 O ATOM 588 CB VAL B 18 -2.735 5.611 -1.363 1.00 0.48 C ATOM 589 CG1 VAL B 18 -2.908 5.472 -2.863 1.00 1.14 C ATOM 590 CG2 VAL B 18 -1.241 5.859 -1.116 1.00 0.78 C ATOM 0 H VAL B 18 -2.942 5.976 1.001 1.00 0.55 H new ATOM 0 HA VAL B 18 -3.220 7.761 -1.305 1.00 0.43 H new ATOM 0 HB VAL B 18 -3.087 4.718 -0.846 1.00 0.48 H new ATOM 0 HG11 VAL B 18 -2.336 4.614 -3.217 1.00 1.14 H new ATOM 0 HG12 VAL B 18 -3.963 5.326 -3.096 1.00 1.14 H new ATOM 0 HG13 VAL B 18 -2.550 6.376 -3.356 1.00 1.14 H new ATOM 0 HG21 VAL B 18 -0.666 5.006 -1.477 1.00 0.78 H new ATOM 0 HG22 VAL B 18 -0.929 6.758 -1.647 1.00 0.78 H new ATOM 0 HG23 VAL B 18 -1.065 5.989 -0.048 1.00 0.78 H new ATOM 600 N CYS B 19 -5.775 5.698 -0.941 1.00 0.69 N ATOM 601 CA CYS B 19 -7.232 5.665 -1.343 1.00 0.66 C ATOM 602 C CYS B 19 -8.202 5.483 -0.132 1.00 1.13 C ATOM 603 O CYS B 19 -9.212 4.801 -0.206 1.00 1.69 O ATOM 604 CB CYS B 19 -7.417 4.523 -2.349 1.00 1.98 C ATOM 605 SG CYS B 19 -6.172 4.295 -3.638 1.00 3.73 S ATOM 0 H CYS B 19 -5.437 4.876 -0.440 1.00 0.69 H new ATOM 0 HA CYS B 19 -7.487 6.628 -1.785 1.00 0.66 H new ATOM 0 HB2 CYS B 19 -7.483 3.593 -1.785 1.00 1.98 H new ATOM 0 HB3 CYS B 19 -8.379 4.667 -2.840 1.00 1.98 H new ATOM 611 N GLY B 20 -7.843 6.124 0.947 1.00 1.86 N ATOM 612 CA GLY B 20 -8.608 6.114 2.263 1.00 3.06 C ATOM 613 C GLY B 20 -10.012 6.726 2.225 1.00 2.58 C ATOM 614 O GLY B 20 -10.825 6.514 3.102 1.00 3.27 O ATOM 0 H GLY B 20 -6.998 6.694 0.985 1.00 1.86 H new ATOM 0 HA2 GLY B 20 -8.691 5.082 2.605 1.00 3.06 H new ATOM 0 HA3 GLY B 20 -8.019 6.650 3.007 1.00 3.06 H new ATOM 618 N GLU B 21 -10.209 7.479 1.197 1.00 1.70 N ATOM 619 CA GLU B 21 -11.474 8.217 0.861 1.00 1.88 C ATOM 620 C GLU B 21 -12.227 7.549 -0.327 1.00 1.83 C ATOM 621 O GLU B 21 -13.352 7.879 -0.648 1.00 2.64 O ATOM 622 CB GLU B 21 -11.083 9.696 0.520 1.00 3.14 C ATOM 623 CG GLU B 21 -9.624 9.872 -0.124 1.00 3.25 C ATOM 624 CD GLU B 21 -9.317 9.071 -1.376 1.00 2.45 C ATOM 625 OE1 GLU B 21 -9.249 7.874 -1.256 1.00 2.26 O ATOM 626 OE2 GLU B 21 -9.142 9.625 -2.436 1.00 2.59 O ATOM 0 H GLU B 21 -9.478 7.634 0.503 1.00 1.70 H new ATOM 0 HA GLU B 21 -12.156 8.191 1.711 1.00 1.88 H new ATOM 0 HB2 GLU B 21 -11.822 10.103 -0.171 1.00 3.14 H new ATOM 0 HB3 GLU B 21 -11.137 10.291 1.432 1.00 3.14 H new ATOM 0 HG2 GLU B 21 -9.482 10.928 -0.355 1.00 3.25 H new ATOM 0 HG3 GLU B 21 -8.886 9.610 0.634 1.00 3.25 H new ATOM 633 N ARG B 22 -11.550 6.615 -0.925 1.00 1.58 N ATOM 634 CA ARG B 22 -12.019 5.817 -2.083 1.00 2.72 C ATOM 635 C ARG B 22 -12.854 4.569 -1.727 1.00 2.88 C ATOM 636 O ARG B 22 -14.020 4.420 -2.033 1.00 3.81 O ATOM 637 CB ARG B 22 -10.757 5.408 -2.866 1.00 2.99 C ATOM 638 CG ARG B 22 -10.874 5.555 -4.398 1.00 4.71 C ATOM 639 CD ARG B 22 -10.326 6.914 -4.902 1.00 5.81 C ATOM 640 NE ARG B 22 -9.170 7.343 -4.034 1.00 6.19 N ATOM 641 CZ ARG B 22 -7.938 7.276 -4.316 1.00 7.23 C ATOM 642 NH1 ARG B 22 -7.508 6.455 -5.143 1.00 7.81 N ATOM 643 NH2 ARG B 22 -7.167 8.051 -3.730 1.00 7.78 N ATOM 0 H ARG B 22 -10.610 6.355 -0.627 1.00 1.58 H new ATOM 0 HA ARG B 22 -12.704 6.435 -2.663 1.00 2.72 H new ATOM 0 HB2 ARG B 22 -9.919 6.013 -2.519 1.00 2.99 H new ATOM 0 HB3 ARG B 22 -10.520 4.370 -2.631 1.00 2.99 H new ATOM 0 HG2 ARG B 22 -10.329 4.744 -4.881 1.00 4.71 H new ATOM 0 HG3 ARG B 22 -11.919 5.456 -4.692 1.00 4.71 H new ATOM 0 HD2 ARG B 22 -10.003 6.826 -5.939 1.00 5.81 H new ATOM 0 HD3 ARG B 22 -11.113 7.668 -4.877 1.00 5.81 H new ATOM 0 HE ARG B 22 -9.407 7.729 -3.120 1.00 6.19 H new ATOM 0 HH11 ARG B 22 -8.152 5.817 -5.610 1.00 7.81 H new ATOM 0 HH12 ARG B 22 -6.511 6.419 -5.355 1.00 7.81 H new ATOM 0 HH21 ARG B 22 -7.532 8.714 -3.046 1.00 7.78 H new ATOM 0 HH22 ARG B 22 -6.167 8.025 -3.932 1.00 7.78 H new ATOM 657 N GLY B 23 -12.143 3.707 -1.068 1.00 2.13 N ATOM 658 CA GLY B 23 -12.688 2.379 -0.587 1.00 2.18 C ATOM 659 C GLY B 23 -11.892 1.784 0.569 1.00 1.81 C ATOM 660 O GLY B 23 -12.389 1.716 1.670 1.00 2.29 O ATOM 0 H GLY B 23 -11.164 3.860 -0.825 1.00 2.13 H new ATOM 0 HA2 GLY B 23 -13.724 2.511 -0.276 1.00 2.18 H new ATOM 0 HA3 GLY B 23 -12.692 1.673 -1.418 1.00 2.18 H new ATOM 664 N PHE B 24 -10.688 1.376 0.247 1.00 1.57 N ATOM 665 CA PHE B 24 -9.653 0.745 1.168 1.00 1.50 C ATOM 666 C PHE B 24 -9.630 -0.821 1.127 1.00 1.30 C ATOM 667 O PHE B 24 -9.845 -1.511 2.105 1.00 1.47 O ATOM 668 CB PHE B 24 -9.918 1.265 2.627 1.00 2.29 C ATOM 669 CG PHE B 24 -8.867 0.798 3.636 1.00 1.03 C ATOM 670 CD1 PHE B 24 -7.539 1.160 3.550 1.00 1.32 C ATOM 671 CD2 PHE B 24 -9.278 -0.004 4.675 1.00 1.01 C ATOM 672 CE1 PHE B 24 -6.638 0.720 4.499 1.00 1.11 C ATOM 673 CE2 PHE B 24 -8.390 -0.444 5.621 1.00 1.43 C ATOM 674 CZ PHE B 24 -7.072 -0.082 5.534 1.00 1.24 C ATOM 0 H PHE B 24 -10.342 1.461 -0.709 1.00 1.57 H new ATOM 0 HA PHE B 24 -8.666 1.046 0.816 1.00 1.50 H new ATOM 0 HB2 PHE B 24 -9.944 2.355 2.618 1.00 2.29 H new ATOM 0 HB3 PHE B 24 -10.901 0.926 2.953 1.00 2.29 H new ATOM 0 HD1 PHE B 24 -7.203 1.789 2.739 1.00 1.32 H new ATOM 0 HD2 PHE B 24 -10.317 -0.291 4.746 1.00 1.01 H new ATOM 0 HE1 PHE B 24 -5.598 1.003 4.431 1.00 1.11 H new ATOM 0 HE2 PHE B 24 -8.728 -1.073 6.431 1.00 1.43 H new ATOM 0 HZ PHE B 24 -6.370 -0.426 6.279 1.00 1.24 H new ATOM 684 N PHE B 25 -9.346 -1.390 -0.012 1.00 1.10 N ATOM 685 CA PHE B 25 -9.317 -2.900 -0.104 1.00 1.09 C ATOM 686 C PHE B 25 -7.952 -3.500 0.349 1.00 1.41 C ATOM 687 O PHE B 25 -7.229 -4.159 -0.374 1.00 1.20 O ATOM 688 CB PHE B 25 -9.644 -3.287 -1.584 1.00 0.76 C ATOM 689 CG PHE B 25 -10.760 -2.405 -2.177 1.00 1.31 C ATOM 690 CD1 PHE B 25 -11.880 -2.062 -1.447 1.00 2.30 C ATOM 691 CD2 PHE B 25 -10.648 -1.946 -3.473 1.00 1.42 C ATOM 692 CE1 PHE B 25 -12.868 -1.275 -2.001 1.00 2.81 C ATOM 693 CE2 PHE B 25 -11.634 -1.159 -4.032 1.00 2.09 C ATOM 694 CZ PHE B 25 -12.746 -0.823 -3.295 1.00 2.59 C ATOM 0 H PHE B 25 -9.134 -0.894 -0.878 1.00 1.10 H new ATOM 0 HA PHE B 25 -10.058 -3.318 0.577 1.00 1.09 H new ATOM 0 HB2 PHE B 25 -8.744 -3.191 -2.191 1.00 0.76 H new ATOM 0 HB3 PHE B 25 -9.947 -4.333 -1.627 1.00 0.76 H new ATOM 0 HD1 PHE B 25 -11.984 -2.414 -0.431 1.00 2.30 H new ATOM 0 HD2 PHE B 25 -9.778 -2.206 -4.057 1.00 1.42 H new ATOM 0 HE1 PHE B 25 -13.739 -1.013 -1.418 1.00 2.81 H new ATOM 0 HE2 PHE B 25 -11.533 -0.807 -5.048 1.00 2.09 H new ATOM 0 HZ PHE B 25 -13.520 -0.207 -3.730 1.00 2.59 H new ATOM 704 N TYR B 26 -7.629 -3.263 1.589 1.00 1.95 N ATOM 705 CA TYR B 26 -6.335 -3.772 2.179 1.00 2.32 C ATOM 706 C TYR B 26 -6.276 -5.323 2.481 1.00 2.49 C ATOM 707 O TYR B 26 -5.852 -5.794 3.526 1.00 3.29 O ATOM 708 CB TYR B 26 -6.123 -2.873 3.452 1.00 2.85 C ATOM 709 CG TYR B 26 -4.990 -3.406 4.340 1.00 2.41 C ATOM 710 CD1 TYR B 26 -3.826 -3.917 3.801 1.00 1.57 C ATOM 711 CD2 TYR B 26 -5.146 -3.402 5.708 1.00 3.24 C ATOM 712 CE1 TYR B 26 -2.840 -4.418 4.618 1.00 1.49 C ATOM 713 CE2 TYR B 26 -4.152 -3.906 6.521 1.00 3.00 C ATOM 714 CZ TYR B 26 -3.009 -4.414 5.969 1.00 2.01 C ATOM 715 OH TYR B 26 -2.041 -4.960 6.764 1.00 2.10 O ATOM 0 H TYR B 26 -8.209 -2.731 2.238 1.00 1.95 H new ATOM 0 HA TYR B 26 -5.524 -3.686 1.456 1.00 2.32 H new ATOM 0 HB2 TYR B 26 -5.894 -1.853 3.143 1.00 2.85 H new ATOM 0 HB3 TYR B 26 -7.048 -2.832 4.027 1.00 2.85 H new ATOM 0 HD1 TYR B 26 -3.689 -3.923 2.730 1.00 1.57 H new ATOM 0 HD2 TYR B 26 -6.049 -3.003 6.146 1.00 3.24 H new ATOM 0 HE1 TYR B 26 -1.932 -4.814 4.188 1.00 1.49 H new ATOM 0 HE2 TYR B 26 -4.277 -3.899 7.594 1.00 3.00 H new ATOM 0 HH TYR B 26 -1.302 -4.324 6.863 1.00 2.10 H new