USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 333 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= -1.46 K(o=-0.93,f=-2.6) USER MOD Set 1.2: A 19 TYR OH : rot 81:sc= 0.53 USER MOD Set 2.1: A 5 GLN :FLIP amide:sc= 0.897 F(o=-1.7!,f=-0.71) USER MOD Set 2.2: A 15 GLN :FLIP amide:sc= -1.61! F(o=-1.7,f=-0.71!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -150:sc= -1.42 USER MOD Single : A 12 SER OG : rot 65:sc= 0.725 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.43! C(o=-1.4!,f=-6.6!) USER MOD Single : B 5 HIS : no HE2:sc= -3.29 K(o=-3.3,f=-6.2!) USER MOD Single : B 9 SER OG : rot 95:sc= 0.127! USER MOD Single : B 10 HIS : no HD1:sc= -0.34 X(o=-0.34,f=-0.14) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot 152:sc= -3.99! USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 LYS NZ :NH3+ -149:sc= -2.62! (180deg=-4.25!) USER MOD Single : B 29 THR OG1 : rot 38:sc= 0.554 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 4.224 -3.865 -7.222 1.00 0.38 N ATOM 11 CA ILE A 2 3.597 -3.072 -6.107 1.00 0.54 C ATOM 12 C ILE A 2 3.689 -3.576 -4.674 1.00 0.27 C ATOM 13 O ILE A 2 3.997 -2.792 -3.803 1.00 0.35 O ATOM 14 CB ILE A 2 2.116 -2.843 -6.381 1.00 0.98 C ATOM 15 CG1 ILE A 2 1.496 -3.846 -7.269 1.00 1.61 C ATOM 16 CG2 ILE A 2 1.975 -1.515 -7.102 1.00 3.49 C ATOM 17 CD1 ILE A 2 1.557 -5.291 -6.746 1.00 2.72 C ATOM 0 HA ILE A 2 4.222 -2.179 -6.133 1.00 0.54 H new ATOM 0 HB ILE A 2 1.620 -2.892 -5.412 1.00 0.98 H new ATOM 0 HG12 ILE A 2 0.452 -3.575 -7.428 1.00 1.61 H new ATOM 0 HG13 ILE A 2 1.988 -3.805 -8.241 1.00 1.61 H new ATOM 0 HG21 ILE A 2 0.922 -1.325 -7.311 1.00 3.49 H new ATOM 0 HG22 ILE A 2 2.370 -0.716 -6.474 1.00 3.49 H new ATOM 0 HG23 ILE A 2 2.531 -1.549 -8.039 1.00 3.49 H new ATOM 0 HD11 ILE A 2 1.078 -5.958 -7.463 1.00 2.72 H new ATOM 0 HD12 ILE A 2 2.598 -5.587 -6.615 1.00 2.72 H new ATOM 0 HD13 ILE A 2 1.039 -5.354 -5.789 1.00 2.72 H new ATOM 29 N VAL A 3 3.440 -4.818 -4.390 1.00 0.14 N ATOM 30 CA VAL A 3 3.552 -5.216 -2.955 1.00 0.30 C ATOM 31 C VAL A 3 4.991 -4.964 -2.549 1.00 0.38 C ATOM 32 O VAL A 3 5.273 -4.258 -1.599 1.00 0.46 O ATOM 33 CB VAL A 3 3.145 -6.697 -2.830 1.00 0.29 C ATOM 34 CG1 VAL A 3 2.885 -6.985 -1.351 1.00 1.67 C ATOM 35 CG2 VAL A 3 1.857 -6.948 -3.602 1.00 1.54 C ATOM 0 H VAL A 3 3.175 -5.549 -5.050 1.00 0.14 H new ATOM 0 HA VAL A 3 2.896 -4.647 -2.296 1.00 0.30 H new ATOM 0 HB VAL A 3 3.934 -7.335 -3.228 1.00 0.29 H new ATOM 0 HG11 VAL A 3 2.594 -8.028 -1.229 1.00 1.67 H new ATOM 0 HG12 VAL A 3 3.792 -6.792 -0.778 1.00 1.67 H new ATOM 0 HG13 VAL A 3 2.084 -6.340 -0.990 1.00 1.67 H new ATOM 0 HG21 VAL A 3 1.576 -7.997 -3.509 1.00 1.54 H new ATOM 0 HG22 VAL A 3 1.062 -6.322 -3.197 1.00 1.54 H new ATOM 0 HG23 VAL A 3 2.010 -6.705 -4.654 1.00 1.54 H new ATOM 45 N GLU A 4 5.891 -5.553 -3.278 1.00 0.33 N ATOM 46 CA GLU A 4 7.313 -5.337 -2.973 1.00 0.41 C ATOM 47 C GLU A 4 7.495 -3.767 -2.948 1.00 0.44 C ATOM 48 O GLU A 4 8.196 -3.274 -2.081 1.00 0.51 O ATOM 49 CB GLU A 4 8.166 -6.060 -4.072 1.00 0.37 C ATOM 50 CG GLU A 4 7.914 -5.566 -5.532 1.00 0.97 C ATOM 51 CD GLU A 4 6.747 -6.236 -6.236 1.00 0.95 C ATOM 52 OE1 GLU A 4 5.614 -6.036 -5.875 1.00 2.17 O ATOM 53 OE2 GLU A 4 7.083 -6.921 -7.171 1.00 0.52 O ATOM 0 H GLU A 4 5.698 -6.170 -4.067 1.00 0.33 H new ATOM 0 HA GLU A 4 7.642 -5.749 -2.019 1.00 0.41 H new ATOM 0 HB2 GLU A 4 9.222 -5.928 -3.837 1.00 0.37 H new ATOM 0 HB3 GLU A 4 7.960 -7.129 -4.025 1.00 0.37 H new ATOM 0 HG2 GLU A 4 7.740 -4.490 -5.512 1.00 0.97 H new ATOM 0 HG3 GLU A 4 8.818 -5.732 -6.118 1.00 0.97 H new ATOM 60 N GLN A 5 6.870 -3.028 -3.863 1.00 0.39 N ATOM 61 CA GLN A 5 7.008 -1.517 -3.868 1.00 0.44 C ATOM 62 C GLN A 5 6.777 -0.960 -2.441 1.00 0.43 C ATOM 63 O GLN A 5 7.582 -0.269 -1.860 1.00 0.48 O ATOM 64 CB GLN A 5 5.944 -0.816 -4.798 1.00 0.66 C ATOM 65 CG GLN A 5 6.089 0.767 -4.767 1.00 1.39 C ATOM 66 CD GLN A 5 7.062 1.337 -5.777 1.00 0.78 C ATOM 67 OE1 GLN A 5 7.560 0.587 -6.686 1.00 1.39 O flip ATOM 68 NE2 GLN A 5 7.398 2.496 -5.775 1.00 1.43 N flip ATOM 0 H GLN A 5 6.275 -3.406 -4.600 1.00 0.39 H new ATOM 0 HA GLN A 5 8.012 -1.306 -4.236 1.00 0.44 H new ATOM 0 HB2 GLN A 5 6.064 -1.173 -5.821 1.00 0.66 H new ATOM 0 HB3 GLN A 5 4.940 -1.096 -4.478 1.00 0.66 H new ATOM 0 HG2 GLN A 5 5.108 1.211 -4.938 1.00 1.39 H new ATOM 0 HG3 GLN A 5 6.405 1.069 -3.769 1.00 1.39 H new ATOM 0 HE21 GLN A 5 7.028 3.133 -5.070 1.00 1.43 H new ATOM 0 HE22 GLN A 5 8.052 2.839 -6.479 1.00 1.43 H new ATOM 77 N CYS A 6 5.636 -1.338 -1.952 1.00 0.34 N ATOM 78 CA CYS A 6 5.126 -0.953 -0.599 1.00 0.39 C ATOM 79 C CYS A 6 5.712 -1.763 0.591 1.00 0.50 C ATOM 80 O CYS A 6 5.490 -1.467 1.750 1.00 0.95 O ATOM 81 CB CYS A 6 3.586 -1.064 -0.814 1.00 0.32 C ATOM 82 SG CYS A 6 2.535 -0.259 0.418 1.00 1.41 S ATOM 0 H CYS A 6 4.991 -1.938 -2.466 1.00 0.34 H new ATOM 0 HA CYS A 6 5.441 0.039 -0.276 1.00 0.39 H new ATOM 0 HB2 CYS A 6 3.348 -0.644 -1.791 1.00 0.32 H new ATOM 0 HB3 CYS A 6 3.322 -2.121 -0.848 1.00 0.32 H new ATOM 87 N CYS A 7 6.453 -2.789 0.292 1.00 0.19 N ATOM 88 CA CYS A 7 7.086 -3.638 1.321 1.00 0.16 C ATOM 89 C CYS A 7 8.640 -3.721 1.247 1.00 0.42 C ATOM 90 O CYS A 7 9.316 -3.292 2.158 1.00 0.21 O ATOM 91 CB CYS A 7 6.402 -4.998 1.188 1.00 0.58 C ATOM 92 SG CYS A 7 7.026 -6.295 2.282 1.00 0.64 S ATOM 0 H CYS A 7 6.650 -3.081 -0.665 1.00 0.19 H new ATOM 0 HA CYS A 7 6.942 -3.200 2.309 1.00 0.16 H new ATOM 0 HB2 CYS A 7 5.336 -4.869 1.377 1.00 0.58 H new ATOM 0 HB3 CYS A 7 6.504 -5.337 0.157 1.00 0.58 H new ATOM 97 N THR A 8 9.203 -4.235 0.183 1.00 1.01 N ATOM 98 CA THR A 8 10.728 -4.317 0.110 1.00 1.43 C ATOM 99 C THR A 8 11.287 -2.914 0.044 1.00 1.45 C ATOM 100 O THR A 8 12.329 -2.580 0.566 1.00 1.76 O ATOM 101 CB THR A 8 11.260 -5.028 -1.160 1.00 1.33 C ATOM 102 OG1 THR A 8 12.654 -5.129 -0.918 1.00 1.24 O ATOM 103 CG2 THR A 8 11.357 -4.159 -2.421 1.00 1.99 C ATOM 0 H THR A 8 8.704 -4.598 -0.629 1.00 1.01 H new ATOM 0 HA THR A 8 11.035 -4.882 0.990 1.00 1.43 H new ATOM 0 HB THR A 8 10.620 -5.897 -1.313 1.00 1.33 H new ATOM 0 HG1 THR A 8 13.086 -5.574 -1.677 1.00 1.24 H new ATOM 0 HG21 THR A 8 11.740 -4.758 -3.247 1.00 1.99 H new ATOM 0 HG22 THR A 8 10.368 -3.778 -2.677 1.00 1.99 H new ATOM 0 HG23 THR A 8 12.031 -3.323 -2.236 1.00 1.99 H new ATOM 111 N SER A 9 10.529 -2.143 -0.664 1.00 1.27 N ATOM 112 CA SER A 9 10.798 -0.730 -0.910 1.00 1.34 C ATOM 113 C SER A 9 9.746 0.134 -0.254 1.00 1.58 C ATOM 114 O SER A 9 8.994 -0.318 0.587 1.00 2.86 O ATOM 115 CB SER A 9 10.856 -0.486 -2.428 1.00 1.21 C ATOM 116 OG SER A 9 9.817 -1.269 -2.996 1.00 1.46 O ATOM 0 H SER A 9 9.673 -2.472 -1.110 1.00 1.27 H new ATOM 0 HA SER A 9 11.759 -0.459 -0.472 1.00 1.34 H new ATOM 0 HB2 SER A 9 10.717 0.570 -2.658 1.00 1.21 H new ATOM 0 HB3 SER A 9 11.826 -0.775 -2.832 1.00 1.21 H new ATOM 0 HG SER A 9 10.071 -1.542 -3.902 1.00 1.46 H new ATOM 122 N ILE A 10 9.713 1.357 -0.657 1.00 0.51 N ATOM 123 CA ILE A 10 8.760 2.299 -0.085 1.00 0.70 C ATOM 124 C ILE A 10 7.369 2.563 -0.717 1.00 0.79 C ATOM 125 O ILE A 10 7.134 2.579 -1.910 1.00 1.40 O ATOM 126 CB ILE A 10 9.623 3.535 0.049 1.00 0.65 C ATOM 127 CG1 ILE A 10 10.720 3.364 1.144 1.00 0.79 C ATOM 128 CG2 ILE A 10 8.832 4.746 0.341 1.00 0.90 C ATOM 129 CD1 ILE A 10 11.963 2.666 0.595 1.00 1.21 C ATOM 0 H ILE A 10 10.323 1.746 -1.376 1.00 0.51 H new ATOM 0 HA ILE A 10 8.342 1.865 0.823 1.00 0.70 H new ATOM 0 HB ILE A 10 10.104 3.661 -0.921 1.00 0.65 H new ATOM 0 HG12 ILE A 10 10.996 4.342 1.538 1.00 0.79 H new ATOM 0 HG13 ILE A 10 10.317 2.787 1.976 1.00 0.79 H new ATOM 0 HG21 ILE A 10 9.499 5.604 0.427 1.00 0.90 H new ATOM 0 HG22 ILE A 10 8.120 4.919 -0.466 1.00 0.90 H new ATOM 0 HG23 ILE A 10 8.292 4.611 1.278 1.00 0.90 H new ATOM 0 HD11 ILE A 10 12.704 2.566 1.388 1.00 1.21 H new ATOM 0 HD12 ILE A 10 11.691 1.677 0.225 1.00 1.21 H new ATOM 0 HD13 ILE A 10 12.382 3.256 -0.220 1.00 1.21 H new ATOM 141 N CYS A 11 6.447 2.802 0.172 1.00 0.63 N ATOM 142 CA CYS A 11 5.037 3.076 -0.244 1.00 0.61 C ATOM 143 C CYS A 11 4.716 4.595 -0.219 1.00 0.16 C ATOM 144 O CYS A 11 5.605 5.427 -0.140 1.00 0.76 O ATOM 145 CB CYS A 11 4.112 2.284 0.708 1.00 1.06 C ATOM 146 SG CYS A 11 2.560 1.713 -0.028 1.00 0.90 S ATOM 0 H CYS A 11 6.608 2.820 1.179 1.00 0.63 H new ATOM 0 HA CYS A 11 4.881 2.756 -1.274 1.00 0.61 H new ATOM 0 HB2 CYS A 11 4.658 1.419 1.083 1.00 1.06 H new ATOM 0 HB3 CYS A 11 3.879 2.911 1.568 1.00 1.06 H new ATOM 151 N SER A 12 3.465 4.966 -0.281 1.00 0.47 N ATOM 152 CA SER A 12 3.079 6.427 -0.267 1.00 0.33 C ATOM 153 C SER A 12 1.623 6.752 -0.573 1.00 0.39 C ATOM 154 O SER A 12 1.120 6.222 -1.521 1.00 0.70 O ATOM 155 CB SER A 12 3.913 7.238 -1.297 1.00 0.87 C ATOM 156 OG SER A 12 4.825 7.961 -0.474 1.00 1.42 O ATOM 0 H SER A 12 2.678 4.320 -0.342 1.00 0.47 H new ATOM 0 HA SER A 12 3.274 6.702 0.770 1.00 0.33 H new ATOM 0 HB2 SER A 12 4.433 6.585 -1.999 1.00 0.87 H new ATOM 0 HB3 SER A 12 3.286 7.906 -1.888 1.00 0.87 H new ATOM 0 HG SER A 12 5.424 7.333 -0.019 1.00 1.42 H new ATOM 162 N LEU A 13 0.942 7.563 0.186 1.00 0.55 N ATOM 163 CA LEU A 13 -0.519 7.911 -0.126 1.00 0.69 C ATOM 164 C LEU A 13 -0.938 7.651 -1.620 1.00 0.79 C ATOM 165 O LEU A 13 -1.754 6.807 -1.924 1.00 0.79 O ATOM 166 CB LEU A 13 -0.709 9.411 0.274 1.00 0.85 C ATOM 167 CG LEU A 13 -2.036 9.979 -0.277 1.00 2.01 C ATOM 168 CD1 LEU A 13 -3.231 9.177 0.244 1.00 3.10 C ATOM 169 CD2 LEU A 13 -2.202 11.406 0.228 1.00 2.15 C ATOM 0 H LEU A 13 1.316 8.015 1.020 1.00 0.55 H new ATOM 0 HA LEU A 13 -1.175 7.253 0.444 1.00 0.69 H new ATOM 0 HB2 LEU A 13 -0.695 9.504 1.360 1.00 0.85 H new ATOM 0 HB3 LEU A 13 0.126 9.999 -0.107 1.00 0.85 H new ATOM 0 HG LEU A 13 -2.003 9.931 -1.365 1.00 2.01 H new ATOM 0 HD11 LEU A 13 -4.153 9.596 -0.158 1.00 3.10 H new ATOM 0 HD12 LEU A 13 -3.137 8.138 -0.071 1.00 3.10 H new ATOM 0 HD13 LEU A 13 -3.255 9.225 1.333 1.00 3.10 H new ATOM 0 HD21 LEU A 13 -3.135 11.821 -0.153 1.00 2.15 H new ATOM 0 HD22 LEU A 13 -2.223 11.406 1.318 1.00 2.15 H new ATOM 0 HD23 LEU A 13 -1.367 12.014 -0.119 1.00 2.15 H new ATOM 181 N TYR A 14 -0.348 8.393 -2.518 1.00 0.92 N ATOM 182 CA TYR A 14 -0.637 8.248 -4.000 1.00 1.10 C ATOM 183 C TYR A 14 -0.296 6.796 -4.414 1.00 0.71 C ATOM 184 O TYR A 14 -1.014 6.180 -5.165 1.00 0.68 O ATOM 185 CB TYR A 14 0.226 9.296 -4.808 1.00 1.54 C ATOM 186 CG TYR A 14 1.211 10.005 -3.876 1.00 1.20 C ATOM 187 CD1 TYR A 14 0.778 11.071 -3.124 1.00 2.57 C ATOM 188 CD2 TYR A 14 2.510 9.579 -3.752 1.00 1.28 C ATOM 189 CE1 TYR A 14 1.639 11.705 -2.255 1.00 2.54 C ATOM 190 CE2 TYR A 14 3.368 10.217 -2.878 1.00 2.08 C ATOM 191 CZ TYR A 14 2.935 11.278 -2.129 1.00 1.99 C ATOM 192 OH TYR A 14 3.794 11.914 -1.262 1.00 2.66 O ATOM 0 H TYR A 14 0.339 9.113 -2.295 1.00 0.92 H new ATOM 0 HA TYR A 14 -1.687 8.444 -4.217 1.00 1.10 H new ATOM 0 HB2 TYR A 14 0.770 8.791 -5.606 1.00 1.54 H new ATOM 0 HB3 TYR A 14 -0.428 10.028 -5.281 1.00 1.54 H new ATOM 0 HD1 TYR A 14 -0.242 11.413 -3.215 1.00 2.57 H new ATOM 0 HD2 TYR A 14 2.862 8.743 -4.339 1.00 1.28 H new ATOM 0 HE1 TYR A 14 1.291 12.543 -1.670 1.00 2.54 H new ATOM 0 HE2 TYR A 14 4.389 9.876 -2.785 1.00 2.08 H new ATOM 0 HH TYR A 14 4.673 11.482 -1.297 1.00 2.66 H new ATOM 202 N GLN A 15 0.806 6.304 -3.910 1.00 0.60 N ATOM 203 CA GLN A 15 1.300 4.898 -4.179 1.00 0.63 C ATOM 204 C GLN A 15 0.054 4.008 -3.943 1.00 0.42 C ATOM 205 O GLN A 15 -0.386 3.279 -4.803 1.00 0.65 O ATOM 206 CB GLN A 15 2.410 4.550 -3.154 1.00 0.80 C ATOM 207 CG GLN A 15 3.237 3.319 -3.555 1.00 0.60 C ATOM 208 CD GLN A 15 4.344 3.775 -4.457 1.00 0.83 C ATOM 209 OE1 GLN A 15 5.556 3.681 -4.071 1.00 1.41 O flip ATOM 210 NE2 GLN A 15 4.126 4.239 -5.545 1.00 1.06 N flip ATOM 0 H GLN A 15 1.419 6.837 -3.293 1.00 0.60 H new ATOM 0 HA GLN A 15 1.718 4.768 -5.177 1.00 0.63 H new ATOM 0 HB2 GLN A 15 3.075 5.406 -3.043 1.00 0.80 H new ATOM 0 HB3 GLN A 15 1.954 4.372 -2.180 1.00 0.80 H new ATOM 0 HG2 GLN A 15 3.644 2.829 -2.670 1.00 0.60 H new ATOM 0 HG3 GLN A 15 2.609 2.588 -4.063 1.00 0.60 H new ATOM 0 HE21 GLN A 15 3.166 4.326 -5.879 1.00 1.06 H new ATOM 0 HE22 GLN A 15 4.901 4.545 -6.133 1.00 1.06 H new ATOM 219 N LEU A 16 -0.468 4.119 -2.742 1.00 0.31 N ATOM 220 CA LEU A 16 -1.670 3.348 -2.338 1.00 0.49 C ATOM 221 C LEU A 16 -2.742 3.587 -3.420 1.00 0.51 C ATOM 222 O LEU A 16 -3.119 2.667 -4.105 1.00 0.93 O ATOM 223 CB LEU A 16 -2.123 3.847 -0.876 1.00 0.56 C ATOM 224 CG LEU A 16 -1.106 3.396 0.212 1.00 0.61 C ATOM 225 CD1 LEU A 16 0.185 4.149 0.183 1.00 1.44 C ATOM 226 CD2 LEU A 16 -1.670 3.668 1.601 1.00 0.62 C ATOM 0 H LEU A 16 -0.095 4.729 -2.014 1.00 0.31 H new ATOM 0 HA LEU A 16 -1.488 2.276 -2.266 1.00 0.49 H new ATOM 0 HB2 LEU A 16 -2.208 4.934 -0.870 1.00 0.56 H new ATOM 0 HB3 LEU A 16 -3.110 3.448 -0.642 1.00 0.56 H new ATOM 0 HG LEU A 16 -0.932 2.341 0.002 1.00 0.61 H new ATOM 0 HD11 LEU A 16 0.841 3.777 0.970 1.00 1.44 H new ATOM 0 HD12 LEU A 16 0.666 4.010 -0.785 1.00 1.44 H new ATOM 0 HD13 LEU A 16 -0.009 5.210 0.343 1.00 1.44 H new ATOM 0 HD21 LEU A 16 -0.950 3.349 2.355 1.00 0.62 H new ATOM 0 HD22 LEU A 16 -1.863 4.735 1.713 1.00 0.62 H new ATOM 0 HD23 LEU A 16 -2.600 3.115 1.731 1.00 0.62 H new ATOM 238 N GLU A 17 -3.188 4.798 -3.550 1.00 0.32 N ATOM 239 CA GLU A 17 -4.224 5.164 -4.576 1.00 0.48 C ATOM 240 C GLU A 17 -4.064 4.437 -5.944 1.00 0.36 C ATOM 241 O GLU A 17 -4.926 3.748 -6.464 1.00 0.42 O ATOM 242 CB GLU A 17 -4.130 6.717 -4.678 1.00 0.62 C ATOM 243 CG GLU A 17 -5.367 7.297 -3.879 1.00 1.65 C ATOM 244 CD GLU A 17 -6.737 6.911 -4.454 1.00 3.55 C ATOM 245 OE1 GLU A 17 -6.794 6.434 -5.574 1.00 4.32 O ATOM 246 OE2 GLU A 17 -7.704 7.108 -3.742 1.00 4.41 O ATOM 0 H GLU A 17 -2.875 5.581 -2.976 1.00 0.32 H new ATOM 0 HA GLU A 17 -5.216 4.831 -4.272 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -3.192 7.077 -4.255 1.00 0.62 H new ATOM 0 HB3 GLU A 17 -4.155 7.039 -5.719 1.00 0.62 H new ATOM 0 HG2 GLU A 17 -5.310 6.951 -2.847 1.00 1.65 H new ATOM 0 HG3 GLU A 17 -5.291 8.384 -3.856 1.00 1.65 H new ATOM 253 N ASN A 18 -2.900 4.621 -6.493 1.00 0.21 N ATOM 254 CA ASN A 18 -2.520 4.015 -7.804 1.00 0.04 C ATOM 255 C ASN A 18 -2.517 2.470 -7.692 1.00 0.09 C ATOM 256 O ASN A 18 -2.824 1.764 -8.634 1.00 0.21 O ATOM 257 CB ASN A 18 -1.115 4.585 -8.158 1.00 0.17 C ATOM 258 CG ASN A 18 -0.579 4.099 -9.494 1.00 1.40 C ATOM 259 OD1 ASN A 18 0.493 4.455 -9.925 1.00 1.46 O ATOM 260 ND2 ASN A 18 -1.230 3.284 -10.241 1.00 2.94 N ATOM 0 H ASN A 18 -2.165 5.189 -6.072 1.00 0.21 H new ATOM 0 HA ASN A 18 -3.230 4.261 -8.594 1.00 0.04 H new ATOM 0 HB2 ASN A 18 -1.167 5.674 -8.171 1.00 0.17 H new ATOM 0 HB3 ASN A 18 -0.412 4.309 -7.372 1.00 0.17 H new ATOM 0 HD21 ASN A 18 -0.835 2.981 -11.131 1.00 2.94 H new ATOM 0 HD22 ASN A 18 -2.143 2.939 -9.945 1.00 2.94 H new ATOM 267 N TYR A 19 -2.167 2.016 -6.528 1.00 0.32 N ATOM 268 CA TYR A 19 -2.086 0.561 -6.202 1.00 0.45 C ATOM 269 C TYR A 19 -3.100 0.132 -5.105 1.00 0.64 C ATOM 270 O TYR A 19 -2.801 -0.614 -4.193 1.00 1.15 O ATOM 271 CB TYR A 19 -0.584 0.337 -5.808 1.00 0.87 C ATOM 272 CG TYR A 19 0.317 0.949 -6.901 1.00 1.73 C ATOM 273 CD1 TYR A 19 0.113 0.676 -8.236 1.00 3.00 C ATOM 274 CD2 TYR A 19 1.338 1.802 -6.557 1.00 2.12 C ATOM 275 CE1 TYR A 19 0.913 1.255 -9.197 1.00 4.10 C ATOM 276 CE2 TYR A 19 2.137 2.378 -7.523 1.00 3.22 C ATOM 277 CZ TYR A 19 1.923 2.105 -8.845 1.00 4.09 C ATOM 278 OH TYR A 19 2.686 2.687 -9.825 1.00 5.34 O ATOM 0 H TYR A 19 -1.920 2.623 -5.746 1.00 0.32 H new ATOM 0 HA TYR A 19 -2.371 -0.071 -7.043 1.00 0.45 H new ATOM 0 HB2 TYR A 19 -0.374 0.800 -4.844 1.00 0.87 H new ATOM 0 HB3 TYR A 19 -0.377 -0.728 -5.702 1.00 0.87 H new ATOM 0 HD1 TYR A 19 -0.679 0.004 -8.531 1.00 3.00 H new ATOM 0 HD2 TYR A 19 1.518 2.025 -5.516 1.00 2.12 H new ATOM 0 HE1 TYR A 19 0.740 1.034 -10.240 1.00 4.10 H new ATOM 0 HE2 TYR A 19 2.934 3.047 -7.234 1.00 3.22 H new ATOM 0 HH TYR A 19 2.208 3.457 -10.198 1.00 5.34 H new ATOM 288 N CYS A 20 -4.279 0.663 -5.256 1.00 0.51 N ATOM 289 CA CYS A 20 -5.435 0.394 -4.341 1.00 0.59 C ATOM 290 C CYS A 20 -6.457 -0.464 -5.130 1.00 0.53 C ATOM 291 O CYS A 20 -6.000 -1.188 -5.982 1.00 0.74 O ATOM 292 CB CYS A 20 -5.970 1.758 -3.949 1.00 0.57 C ATOM 293 SG CYS A 20 -7.498 1.884 -3.005 1.00 1.23 S ATOM 0 H CYS A 20 -4.504 1.306 -6.015 1.00 0.51 H new ATOM 0 HA CYS A 20 -5.182 -0.158 -3.436 1.00 0.59 H new ATOM 0 HB2 CYS A 20 -5.191 2.260 -3.375 1.00 0.57 H new ATOM 0 HB3 CYS A 20 -6.107 2.329 -4.867 1.00 0.57 H new ATOM 298 N ASN A 21 -7.729 -0.335 -4.839 1.00 0.39 N ATOM 299 CA ASN A 21 -8.895 -1.068 -5.471 1.00 0.31 C ATOM 300 C ASN A 21 -8.816 -2.535 -5.999 1.00 0.55 C ATOM 301 O ASN A 21 -7.776 -3.022 -6.375 1.00 1.33 O ATOM 302 CB ASN A 21 -9.451 -0.180 -6.650 1.00 0.16 C ATOM 303 CG ASN A 21 -8.441 0.697 -7.364 1.00 0.23 C ATOM 304 OD1 ASN A 21 -8.745 1.814 -7.716 1.00 0.63 O ATOM 305 ND2 ASN A 21 -7.252 0.325 -7.635 1.00 0.16 N ATOM 306 OXT ASN A 21 -9.876 -3.134 -6.002 1.00 1.30 O ATOM 0 H ASN A 21 -8.039 0.314 -4.116 1.00 0.39 H new ATOM 0 HA ASN A 21 -9.514 -1.210 -4.585 1.00 0.31 H new ATOM 0 HB2 ASN A 21 -9.913 -0.838 -7.386 1.00 0.16 H new ATOM 0 HB3 ASN A 21 -10.240 0.459 -6.254 1.00 0.16 H new ATOM 0 HD21 ASN A 21 -6.618 0.958 -8.122 1.00 0.16 H new ATOM 0 HD22 ASN A 21 -6.935 -0.606 -7.364 1.00 0.16 H new ATOM 383 N HIS B 5 8.441 1.679 4.448 1.00 0.32 N ATOM 384 CA HIS B 5 7.828 0.372 4.095 1.00 0.15 C ATOM 385 C HIS B 5 6.615 -0.014 4.968 1.00 0.32 C ATOM 386 O HIS B 5 6.510 0.412 6.101 1.00 0.55 O ATOM 387 CB HIS B 5 8.900 -0.725 4.230 1.00 0.38 C ATOM 388 CG HIS B 5 10.204 -0.182 3.729 1.00 0.40 C ATOM 389 ND1 HIS B 5 10.634 -0.362 2.548 1.00 0.48 N ATOM 390 CD2 HIS B 5 11.154 0.593 4.341 1.00 0.55 C ATOM 391 CE1 HIS B 5 11.765 0.248 2.409 1.00 0.50 C ATOM 392 NE2 HIS B 5 12.132 0.860 3.504 1.00 0.61 N ATOM 0 HA HIS B 5 7.458 0.467 3.074 1.00 0.15 H new ATOM 0 HB2 HIS B 5 8.994 -1.036 5.270 1.00 0.38 H new ATOM 0 HB3 HIS B 5 8.613 -1.607 3.658 1.00 0.38 H new ATOM 0 HD1 HIS B 5 10.162 -0.903 1.823 1.00 0.48 H new ATOM 0 HD2 HIS B 5 11.106 0.935 5.364 1.00 0.55 H new ATOM 0 HE1 HIS B 5 12.340 0.252 1.495 1.00 0.50 H new ATOM 400 N LEU B 6 5.734 -0.796 4.419 1.00 0.48 N ATOM 401 CA LEU B 6 4.518 -1.244 5.177 1.00 0.76 C ATOM 402 C LEU B 6 4.384 -2.766 5.389 1.00 1.10 C ATOM 403 O LEU B 6 4.162 -3.231 6.487 1.00 1.97 O ATOM 404 CB LEU B 6 3.298 -0.714 4.441 1.00 0.57 C ATOM 405 CG LEU B 6 3.333 0.814 4.440 1.00 0.43 C ATOM 406 CD1 LEU B 6 2.280 1.295 3.464 1.00 1.25 C ATOM 407 CD2 LEU B 6 2.938 1.335 5.820 1.00 1.38 C ATOM 0 H LEU B 6 5.798 -1.153 3.466 1.00 0.48 H new ATOM 0 HA LEU B 6 4.612 -0.842 6.186 1.00 0.76 H new ATOM 0 HB2 LEU B 6 3.285 -1.090 3.418 1.00 0.57 H new ATOM 0 HB3 LEU B 6 2.386 -1.068 4.922 1.00 0.57 H new ATOM 0 HG LEU B 6 4.331 1.162 4.175 1.00 0.43 H new ATOM 0 HD11 LEU B 6 2.278 2.385 3.439 1.00 1.25 H new ATOM 0 HD12 LEU B 6 2.503 0.909 2.469 1.00 1.25 H new ATOM 0 HD13 LEU B 6 1.300 0.938 3.781 1.00 1.25 H new ATOM 0 HD21 LEU B 6 2.963 2.425 5.818 1.00 1.38 H new ATOM 0 HD22 LEU B 6 1.931 0.996 6.062 1.00 1.38 H new ATOM 0 HD23 LEU B 6 3.638 0.957 6.566 1.00 1.38 H new ATOM 419 N CYS B 7 4.543 -3.466 4.304 1.00 0.57 N ATOM 420 CA CYS B 7 4.445 -4.973 4.245 1.00 0.67 C ATOM 421 C CYS B 7 3.174 -5.621 4.897 1.00 0.77 C ATOM 422 O CYS B 7 2.408 -4.992 5.597 1.00 1.75 O ATOM 423 CB CYS B 7 5.721 -5.548 4.894 1.00 0.95 C ATOM 424 SG CYS B 7 7.268 -5.273 4.005 1.00 1.61 S ATOM 0 H CYS B 7 4.749 -3.041 3.400 1.00 0.57 H new ATOM 0 HA CYS B 7 4.347 -5.228 3.190 1.00 0.67 H new ATOM 0 HB2 CYS B 7 5.820 -5.120 5.892 1.00 0.95 H new ATOM 0 HB3 CYS B 7 5.586 -6.622 5.020 1.00 0.95 H new ATOM 429 N GLY B 8 2.991 -6.891 4.646 1.00 0.41 N ATOM 430 CA GLY B 8 1.802 -7.682 5.188 1.00 0.50 C ATOM 431 C GLY B 8 0.596 -6.891 5.750 1.00 0.58 C ATOM 432 O GLY B 8 -0.122 -6.264 4.991 1.00 0.83 O ATOM 0 H GLY B 8 3.626 -7.445 4.072 1.00 0.41 H new ATOM 0 HA2 GLY B 8 1.436 -8.324 4.387 1.00 0.50 H new ATOM 0 HA3 GLY B 8 2.169 -8.336 5.979 1.00 0.50 H new ATOM 436 N SER B 9 0.413 -6.924 7.047 1.00 0.36 N ATOM 437 CA SER B 9 -0.755 -6.175 7.648 1.00 0.43 C ATOM 438 C SER B 9 -0.592 -4.648 7.479 1.00 0.31 C ATOM 439 O SER B 9 -1.320 -4.073 6.701 1.00 0.20 O ATOM 440 CB SER B 9 -0.884 -6.568 9.157 1.00 0.79 C ATOM 441 OG SER B 9 0.075 -5.815 9.890 1.00 1.15 O ATOM 0 H SER B 9 1.004 -7.424 7.711 1.00 0.36 H new ATOM 0 HA SER B 9 -1.669 -6.453 7.122 1.00 0.43 H new ATOM 0 HB2 SER B 9 -1.890 -6.360 9.520 1.00 0.79 H new ATOM 0 HB3 SER B 9 -0.712 -7.636 9.289 1.00 0.79 H new ATOM 0 HG SER B 9 -0.348 -5.006 10.247 1.00 1.15 H new ATOM 447 N HIS B 10 0.337 -4.024 8.164 1.00 0.46 N ATOM 448 CA HIS B 10 0.581 -2.538 8.066 1.00 0.53 C ATOM 449 C HIS B 10 0.218 -1.994 6.670 1.00 0.49 C ATOM 450 O HIS B 10 -0.425 -0.976 6.493 1.00 0.54 O ATOM 451 CB HIS B 10 2.080 -2.278 8.388 1.00 0.57 C ATOM 452 CG HIS B 10 2.250 -1.379 9.606 1.00 1.39 C ATOM 453 ND1 HIS B 10 3.339 -0.748 9.866 1.00 1.72 N ATOM 454 CD2 HIS B 10 1.404 -1.031 10.640 1.00 2.02 C ATOM 455 CE1 HIS B 10 3.205 -0.064 10.960 1.00 2.46 C ATOM 456 NE2 HIS B 10 2.010 -0.212 11.475 1.00 2.67 N ATOM 0 H HIS B 10 0.963 -4.499 8.814 1.00 0.46 H new ATOM 0 HA HIS B 10 -0.057 -2.015 8.779 1.00 0.53 H new ATOM 0 HB2 HIS B 10 2.584 -3.228 8.565 1.00 0.57 H new ATOM 0 HB3 HIS B 10 2.562 -1.817 7.526 1.00 0.57 H new ATOM 0 HD2 HIS B 10 0.388 -1.381 10.749 1.00 2.02 H new ATOM 0 HE1 HIS B 10 3.981 0.550 11.392 1.00 2.46 H new ATOM 0 HE2 HIS B 10 1.636 0.209 12.325 1.00 2.67 H new ATOM 464 N LEU B 11 0.678 -2.744 5.713 1.00 0.43 N ATOM 465 CA LEU B 11 0.461 -2.442 4.274 1.00 0.42 C ATOM 466 C LEU B 11 -1.014 -2.611 3.904 1.00 0.39 C ATOM 467 O LEU B 11 -1.641 -1.622 3.548 1.00 0.47 O ATOM 468 CB LEU B 11 1.392 -3.401 3.533 1.00 0.43 C ATOM 469 CG LEU B 11 1.531 -3.055 2.079 1.00 0.48 C ATOM 470 CD1 LEU B 11 2.757 -3.778 1.530 1.00 0.59 C ATOM 471 CD2 LEU B 11 0.356 -3.634 1.292 1.00 0.37 C ATOM 0 H LEU B 11 1.220 -3.592 5.878 1.00 0.43 H new ATOM 0 HA LEU B 11 0.690 -1.410 4.009 1.00 0.42 H new ATOM 0 HB2 LEU B 11 2.375 -3.384 4.003 1.00 0.43 H new ATOM 0 HB3 LEU B 11 1.011 -4.418 3.627 1.00 0.43 H new ATOM 0 HG LEU B 11 1.589 -1.971 1.985 1.00 0.48 H new ATOM 0 HD11 LEU B 11 2.877 -3.540 0.473 1.00 0.59 H new ATOM 0 HD12 LEU B 11 3.644 -3.457 2.077 1.00 0.59 H new ATOM 0 HD13 LEU B 11 2.628 -4.854 1.647 1.00 0.59 H new ATOM 0 HD21 LEU B 11 0.463 -3.379 0.238 1.00 0.37 H new ATOM 0 HD22 LEU B 11 0.342 -4.718 1.404 1.00 0.37 H new ATOM 0 HD23 LEU B 11 -0.577 -3.218 1.673 1.00 0.37 H new ATOM 483 N VAL B 12 -1.561 -3.808 3.986 1.00 0.26 N ATOM 484 CA VAL B 12 -3.014 -3.902 3.606 1.00 0.19 C ATOM 485 C VAL B 12 -3.768 -2.860 4.429 1.00 0.27 C ATOM 486 O VAL B 12 -4.517 -2.123 3.829 1.00 0.33 O ATOM 487 CB VAL B 12 -3.613 -5.340 3.887 1.00 0.28 C ATOM 488 CG1 VAL B 12 -2.874 -6.375 3.057 1.00 0.46 C ATOM 489 CG2 VAL B 12 -3.464 -5.765 5.328 1.00 0.60 C ATOM 0 H VAL B 12 -1.102 -4.670 4.279 1.00 0.26 H new ATOM 0 HA VAL B 12 -3.117 -3.721 2.536 1.00 0.19 H new ATOM 0 HB VAL B 12 -4.672 -5.280 3.634 1.00 0.28 H new ATOM 0 HG11 VAL B 12 -3.290 -7.363 3.254 1.00 0.46 H new ATOM 0 HG12 VAL B 12 -2.984 -6.139 1.999 1.00 0.46 H new ATOM 0 HG13 VAL B 12 -1.817 -6.367 3.322 1.00 0.46 H new ATOM 0 HG21 VAL B 12 -3.893 -6.758 5.461 1.00 0.60 H new ATOM 0 HG22 VAL B 12 -2.407 -5.787 5.593 1.00 0.60 H new ATOM 0 HG23 VAL B 12 -3.985 -5.056 5.972 1.00 0.60 H new ATOM 499 N GLU B 13 -3.560 -2.814 5.720 1.00 0.31 N ATOM 500 CA GLU B 13 -4.237 -1.821 6.627 1.00 0.37 C ATOM 501 C GLU B 13 -4.205 -0.432 5.964 1.00 0.39 C ATOM 502 O GLU B 13 -5.197 0.181 5.603 1.00 0.38 O ATOM 503 CB GLU B 13 -3.483 -1.737 7.985 1.00 0.41 C ATOM 504 CG GLU B 13 -3.991 -2.756 9.036 1.00 0.97 C ATOM 505 CD GLU B 13 -3.154 -4.026 9.124 1.00 1.69 C ATOM 506 OE1 GLU B 13 -2.200 -4.000 9.887 1.00 1.95 O ATOM 507 OE2 GLU B 13 -3.503 -4.959 8.429 1.00 2.71 O ATOM 0 H GLU B 13 -2.925 -3.447 6.206 1.00 0.31 H new ATOM 0 HA GLU B 13 -5.265 -2.140 6.799 1.00 0.37 H new ATOM 0 HB2 GLU B 13 -2.420 -1.904 7.813 1.00 0.41 H new ATOM 0 HB3 GLU B 13 -3.586 -0.729 8.388 1.00 0.41 H new ATOM 0 HG2 GLU B 13 -4.007 -2.276 10.014 1.00 0.97 H new ATOM 0 HG3 GLU B 13 -5.019 -3.027 8.797 1.00 0.97 H new ATOM 514 N ALA B 14 -2.988 0.018 5.834 1.00 0.44 N ATOM 515 CA ALA B 14 -2.700 1.336 5.219 1.00 0.48 C ATOM 516 C ALA B 14 -3.598 1.593 4.022 1.00 0.48 C ATOM 517 O ALA B 14 -4.454 2.448 4.021 1.00 0.51 O ATOM 518 CB ALA B 14 -1.278 1.358 4.752 1.00 0.46 C ATOM 0 H ALA B 14 -2.159 -0.492 6.139 1.00 0.44 H new ATOM 0 HA ALA B 14 -2.880 2.107 5.969 1.00 0.48 H new ATOM 0 HB1 ALA B 14 -1.059 2.325 4.298 1.00 0.46 H new ATOM 0 HB2 ALA B 14 -0.614 1.197 5.601 1.00 0.46 H new ATOM 0 HB3 ALA B 14 -1.124 0.569 4.016 1.00 0.46 H new ATOM 524 N LEU B 15 -3.349 0.792 3.024 1.00 0.46 N ATOM 525 CA LEU B 15 -4.115 0.887 1.773 1.00 0.41 C ATOM 526 C LEU B 15 -5.578 0.925 2.109 1.00 0.43 C ATOM 527 O LEU B 15 -6.239 1.876 1.793 1.00 0.59 O ATOM 528 CB LEU B 15 -3.696 -0.310 0.953 1.00 0.60 C ATOM 529 CG LEU B 15 -2.394 0.053 0.263 1.00 0.45 C ATOM 530 CD1 LEU B 15 -1.387 -1.004 0.541 1.00 1.14 C ATOM 531 CD2 LEU B 15 -2.666 0.190 -1.230 1.00 0.39 C ATOM 0 H LEU B 15 -2.632 0.066 3.033 1.00 0.46 H new ATOM 0 HA LEU B 15 -3.924 1.791 1.195 1.00 0.41 H new ATOM 0 HB2 LEU B 15 -3.563 -1.185 1.589 1.00 0.60 H new ATOM 0 HB3 LEU B 15 -4.463 -0.562 0.220 1.00 0.60 H new ATOM 0 HG LEU B 15 -2.000 0.999 0.635 1.00 0.45 H new ATOM 0 HD11 LEU B 15 -0.448 -0.751 0.049 1.00 1.14 H new ATOM 0 HD12 LEU B 15 -1.224 -1.078 1.616 1.00 1.14 H new ATOM 0 HD13 LEU B 15 -1.749 -1.960 0.162 1.00 1.14 H new ATOM 0 HD21 LEU B 15 -1.742 0.451 -1.746 1.00 0.39 H new ATOM 0 HD22 LEU B 15 -3.044 -0.755 -1.619 1.00 0.39 H new ATOM 0 HD23 LEU B 15 -3.407 0.972 -1.395 1.00 0.39 H new ATOM 543 N TYR B 16 -6.013 -0.103 2.751 1.00 0.33 N ATOM 544 CA TYR B 16 -7.421 -0.276 3.188 1.00 0.40 C ATOM 545 C TYR B 16 -8.189 0.994 3.539 1.00 0.36 C ATOM 546 O TYR B 16 -9.216 1.368 3.023 1.00 0.42 O ATOM 547 CB TYR B 16 -7.410 -1.203 4.413 1.00 0.55 C ATOM 548 CG TYR B 16 -8.240 -2.377 4.047 1.00 0.10 C ATOM 549 CD1 TYR B 16 -9.584 -2.284 4.200 1.00 1.28 C ATOM 550 CD2 TYR B 16 -7.671 -3.510 3.548 1.00 1.39 C ATOM 551 CE1 TYR B 16 -10.383 -3.324 3.853 1.00 1.10 C ATOM 552 CE2 TYR B 16 -8.469 -4.564 3.196 1.00 1.73 C ATOM 553 CZ TYR B 16 -9.839 -4.482 3.345 1.00 0.78 C ATOM 554 OH TYR B 16 -10.662 -5.527 2.996 1.00 1.21 O ATOM 0 H TYR B 16 -5.412 -0.885 3.010 1.00 0.33 H new ATOM 0 HA TYR B 16 -7.952 -0.682 2.327 1.00 0.40 H new ATOM 0 HB2 TYR B 16 -6.393 -1.507 4.663 1.00 0.55 H new ATOM 0 HB3 TYR B 16 -7.816 -0.697 5.289 1.00 0.55 H new ATOM 0 HD1 TYR B 16 -10.019 -1.380 4.599 1.00 1.28 H new ATOM 0 HD2 TYR B 16 -6.599 -3.575 3.431 1.00 1.39 H new ATOM 0 HE1 TYR B 16 -11.453 -3.243 3.976 1.00 1.10 H new ATOM 0 HE2 TYR B 16 -8.025 -5.465 2.799 1.00 1.73 H new ATOM 0 HH TYR B 16 -10.121 -6.269 2.653 1.00 1.21 H new ATOM 564 N LEU B 17 -7.579 1.633 4.464 1.00 0.39 N ATOM 565 CA LEU B 17 -8.155 2.905 4.987 1.00 0.39 C ATOM 566 C LEU B 17 -7.848 4.106 4.168 1.00 0.44 C ATOM 567 O LEU B 17 -8.691 4.926 3.870 1.00 0.48 O ATOM 568 CB LEU B 17 -7.610 3.205 6.370 1.00 0.44 C ATOM 569 CG LEU B 17 -7.396 1.971 7.137 1.00 0.54 C ATOM 570 CD1 LEU B 17 -6.751 2.301 8.481 1.00 0.84 C ATOM 571 CD2 LEU B 17 -8.719 1.236 7.388 1.00 1.30 C ATOM 0 H LEU B 17 -6.701 1.342 4.894 1.00 0.39 H new ATOM 0 HA LEU B 17 -9.231 2.732 4.976 1.00 0.39 H new ATOM 0 HB2 LEU B 17 -6.670 3.749 6.283 1.00 0.44 H new ATOM 0 HB3 LEU B 17 -8.305 3.853 6.905 1.00 0.44 H new ATOM 0 HG LEU B 17 -6.740 1.325 6.553 1.00 0.54 H new ATOM 0 HD11 LEU B 17 -6.595 1.382 9.045 1.00 0.84 H new ATOM 0 HD12 LEU B 17 -5.792 2.791 8.314 1.00 0.84 H new ATOM 0 HD13 LEU B 17 -7.405 2.966 9.045 1.00 0.84 H new ATOM 0 HD21 LEU B 17 -8.528 0.327 7.958 1.00 1.30 H new ATOM 0 HD22 LEU B 17 -9.393 1.882 7.951 1.00 1.30 H new ATOM 0 HD23 LEU B 17 -9.178 0.976 6.434 1.00 1.30 H new ATOM 583 N VAL B 18 -6.598 4.165 3.839 1.00 0.52 N ATOM 584 CA VAL B 18 -6.163 5.310 3.046 1.00 0.68 C ATOM 585 C VAL B 18 -6.993 5.493 1.760 1.00 0.74 C ATOM 586 O VAL B 18 -7.433 6.556 1.378 1.00 0.89 O ATOM 587 CB VAL B 18 -4.653 5.146 2.698 1.00 0.71 C ATOM 588 CG1 VAL B 18 -4.237 6.275 1.732 1.00 0.84 C ATOM 589 CG2 VAL B 18 -3.817 5.348 3.974 1.00 0.75 C ATOM 0 H VAL B 18 -5.880 3.483 4.082 1.00 0.52 H new ATOM 0 HA VAL B 18 -6.317 6.208 3.645 1.00 0.68 H new ATOM 0 HB VAL B 18 -4.494 4.159 2.263 1.00 0.71 H new ATOM 0 HG11 VAL B 18 -3.181 6.169 1.482 1.00 0.84 H new ATOM 0 HG12 VAL B 18 -4.833 6.213 0.822 1.00 0.84 H new ATOM 0 HG13 VAL B 18 -4.402 7.241 2.209 1.00 0.84 H new ATOM 0 HG21 VAL B 18 -2.759 5.235 3.738 1.00 0.75 H new ATOM 0 HG22 VAL B 18 -3.995 6.347 4.371 1.00 0.75 H new ATOM 0 HG23 VAL B 18 -4.104 4.605 4.718 1.00 0.75 H new ATOM 599 N CYS B 19 -7.134 4.347 1.171 1.00 0.67 N ATOM 600 CA CYS B 19 -7.859 4.108 -0.108 1.00 0.69 C ATOM 601 C CYS B 19 -8.775 2.863 -0.288 1.00 0.55 C ATOM 602 O CYS B 19 -9.637 2.864 -1.144 1.00 0.74 O ATOM 603 CB CYS B 19 -6.806 4.059 -1.132 1.00 0.72 C ATOM 604 SG CYS B 19 -7.437 3.882 -2.802 1.00 0.56 S ATOM 0 H CYS B 19 -6.740 3.491 1.561 1.00 0.67 H new ATOM 0 HA CYS B 19 -8.593 4.912 -0.163 1.00 0.69 H new ATOM 0 HB2 CYS B 19 -6.210 4.970 -1.072 1.00 0.72 H new ATOM 0 HB3 CYS B 19 -6.138 3.226 -0.915 1.00 0.72 H new ATOM 609 N GLY B 20 -8.555 1.848 0.502 1.00 0.51 N ATOM 610 CA GLY B 20 -9.335 0.547 0.440 1.00 0.39 C ATOM 611 C GLY B 20 -10.739 0.658 -0.005 1.00 0.49 C ATOM 612 O GLY B 20 -10.972 0.453 -1.179 1.00 1.05 O ATOM 0 H GLY B 20 -7.836 1.855 1.225 1.00 0.51 H new ATOM 0 HA2 GLY B 20 -8.814 -0.135 -0.232 1.00 0.39 H new ATOM 0 HA3 GLY B 20 -9.323 0.091 1.430 1.00 0.39 H new ATOM 616 N GLU B 21 -11.539 0.955 0.982 1.00 0.10 N ATOM 617 CA GLU B 21 -13.032 1.163 0.937 1.00 0.03 C ATOM 618 C GLU B 21 -13.610 1.732 -0.406 1.00 0.56 C ATOM 619 O GLU B 21 -14.287 2.737 -0.522 1.00 1.42 O ATOM 620 CB GLU B 21 -13.237 2.021 2.248 1.00 0.58 C ATOM 621 CG GLU B 21 -13.696 0.997 3.369 1.00 2.26 C ATOM 622 CD GLU B 21 -12.697 -0.144 3.545 1.00 3.65 C ATOM 623 OE1 GLU B 21 -11.638 0.166 4.044 1.00 4.18 O ATOM 624 OE2 GLU B 21 -13.050 -1.247 3.169 1.00 4.54 O ATOM 0 H GLU B 21 -11.176 1.076 1.927 1.00 0.10 H new ATOM 0 HA GLU B 21 -13.620 0.245 0.933 1.00 0.03 H new ATOM 0 HB2 GLU B 21 -12.314 2.525 2.534 1.00 0.58 H new ATOM 0 HB3 GLU B 21 -13.989 2.795 2.095 1.00 0.58 H new ATOM 0 HG2 GLU B 21 -13.814 1.525 4.315 1.00 2.26 H new ATOM 0 HG3 GLU B 21 -14.672 0.587 3.108 1.00 2.26 H new ATOM 631 N ARG B 22 -13.259 0.957 -1.389 1.00 0.05 N ATOM 632 CA ARG B 22 -13.552 1.076 -2.854 1.00 0.17 C ATOM 633 C ARG B 22 -13.436 -0.345 -3.502 1.00 0.09 C ATOM 634 O ARG B 22 -14.340 -0.833 -4.148 1.00 0.11 O ATOM 635 CB ARG B 22 -12.502 2.032 -3.516 1.00 0.39 C ATOM 636 CG ARG B 22 -12.464 3.408 -2.831 1.00 1.36 C ATOM 637 CD ARG B 22 -11.577 4.391 -3.616 1.00 1.89 C ATOM 638 NE ARG B 22 -10.183 3.827 -3.676 1.00 1.87 N ATOM 639 CZ ARG B 22 -9.469 3.854 -4.716 1.00 1.59 C ATOM 640 NH1 ARG B 22 -9.597 2.920 -5.525 1.00 0.53 N ATOM 641 NH2 ARG B 22 -8.684 4.806 -4.872 1.00 2.59 N ATOM 0 H ARG B 22 -12.699 0.125 -1.203 1.00 0.05 H new ATOM 0 HA ARG B 22 -14.554 1.478 -3.005 1.00 0.17 H new ATOM 0 HB2 ARG B 22 -11.514 1.575 -3.467 1.00 0.39 H new ATOM 0 HB3 ARG B 22 -12.742 2.159 -4.572 1.00 0.39 H new ATOM 0 HG2 ARG B 22 -13.475 3.808 -2.753 1.00 1.36 H new ATOM 0 HG3 ARG B 22 -12.084 3.302 -1.815 1.00 1.36 H new ATOM 0 HD2 ARG B 22 -11.971 4.537 -4.622 1.00 1.89 H new ATOM 0 HD3 ARG B 22 -11.571 5.367 -3.131 1.00 1.89 H new ATOM 0 HE ARG B 22 -9.796 3.402 -2.834 1.00 1.87 H new ATOM 0 HH11 ARG B 22 -10.261 2.169 -5.336 1.00 0.53 H new ATOM 0 HH12 ARG B 22 -9.038 2.904 -6.378 1.00 0.53 H new ATOM 0 HH21 ARG B 22 -8.628 5.542 -4.168 1.00 2.59 H new ATOM 0 HH22 ARG B 22 -8.096 4.851 -5.704 1.00 2.59 H new ATOM 655 N GLY B 23 -12.291 -0.952 -3.287 1.00 0.15 N ATOM 656 CA GLY B 23 -11.919 -2.326 -3.801 1.00 0.29 C ATOM 657 C GLY B 23 -10.614 -2.670 -3.075 1.00 0.57 C ATOM 658 O GLY B 23 -10.283 -1.950 -2.152 1.00 1.42 O ATOM 0 H GLY B 23 -11.546 -0.523 -2.738 1.00 0.15 H new ATOM 0 HA2 GLY B 23 -12.699 -3.056 -3.582 1.00 0.29 H new ATOM 0 HA3 GLY B 23 -11.782 -2.321 -4.882 1.00 0.29 H new ATOM 662 N PHE B 24 -9.871 -3.685 -3.412 1.00 0.43 N ATOM 663 CA PHE B 24 -8.620 -3.888 -2.601 1.00 0.37 C ATOM 664 C PHE B 24 -7.452 -4.809 -3.126 1.00 0.87 C ATOM 665 O PHE B 24 -7.146 -5.805 -2.499 1.00 1.37 O ATOM 666 CB PHE B 24 -9.067 -4.384 -1.170 1.00 0.52 C ATOM 667 CG PHE B 24 -7.864 -3.957 -0.355 1.00 0.52 C ATOM 668 CD1 PHE B 24 -7.670 -2.610 -0.208 1.00 1.50 C ATOM 669 CD2 PHE B 24 -6.959 -4.848 0.157 1.00 2.12 C ATOM 670 CE1 PHE B 24 -6.579 -2.141 0.437 1.00 1.71 C ATOM 671 CE2 PHE B 24 -5.850 -4.384 0.812 1.00 2.02 C ATOM 672 CZ PHE B 24 -5.675 -3.030 0.941 1.00 0.71 C ATOM 0 H PHE B 24 -10.050 -4.351 -4.164 1.00 0.43 H new ATOM 0 HA PHE B 24 -8.141 -2.910 -2.645 1.00 0.37 H new ATOM 0 HB2 PHE B 24 -9.988 -3.909 -0.833 1.00 0.52 H new ATOM 0 HB3 PHE B 24 -9.233 -5.461 -1.135 1.00 0.52 H new ATOM 0 HD1 PHE B 24 -8.394 -1.917 -0.610 1.00 1.50 H new ATOM 0 HD2 PHE B 24 -7.119 -5.910 0.045 1.00 2.12 H new ATOM 0 HE1 PHE B 24 -6.425 -1.078 0.552 1.00 1.71 H new ATOM 0 HE2 PHE B 24 -5.125 -5.073 1.220 1.00 2.02 H new ATOM 0 HZ PHE B 24 -4.800 -2.658 1.454 1.00 0.71 H new ATOM 682 N TYR B 25 -6.848 -4.477 -4.229 1.00 1.24 N ATOM 683 CA TYR B 25 -5.696 -5.203 -4.918 1.00 1.71 C ATOM 684 C TYR B 25 -4.858 -6.395 -4.284 1.00 1.69 C ATOM 685 O TYR B 25 -3.669 -6.503 -4.506 1.00 2.47 O ATOM 686 CB TYR B 25 -4.718 -4.073 -5.351 1.00 2.21 C ATOM 687 CG TYR B 25 -3.726 -3.671 -4.231 1.00 2.16 C ATOM 688 CD1 TYR B 25 -4.112 -3.385 -2.925 1.00 1.23 C ATOM 689 CD2 TYR B 25 -2.385 -3.604 -4.557 1.00 3.36 C ATOM 690 CE1 TYR B 25 -3.154 -3.043 -1.971 1.00 1.17 C ATOM 691 CE2 TYR B 25 -1.451 -3.264 -3.602 1.00 3.45 C ATOM 692 CZ TYR B 25 -1.833 -2.992 -2.342 1.00 2.29 C ATOM 693 OH TYR B 25 -0.815 -2.680 -1.489 1.00 2.49 O ATOM 0 H TYR B 25 -7.127 -3.644 -4.746 1.00 1.24 H new ATOM 0 HA TYR B 25 -6.221 -5.795 -5.668 1.00 1.71 H new ATOM 0 HB2 TYR B 25 -4.157 -4.401 -6.226 1.00 2.21 H new ATOM 0 HB3 TYR B 25 -5.293 -3.197 -5.651 1.00 2.21 H new ATOM 0 HD1 TYR B 25 -5.155 -3.428 -2.650 1.00 1.23 H new ATOM 0 HD2 TYR B 25 -2.067 -3.819 -5.566 1.00 3.36 H new ATOM 0 HE1 TYR B 25 -3.447 -2.822 -0.955 1.00 1.17 H new ATOM 0 HE2 TYR B 25 -0.405 -3.216 -3.868 1.00 3.45 H new ATOM 0 HH TYR B 25 0.010 -3.114 -1.791 1.00 2.49 H new ATOM 703 N THR B 26 -5.452 -7.282 -3.541 1.00 1.04 N ATOM 704 CA THR B 26 -4.746 -8.468 -2.875 1.00 0.99 C ATOM 705 C THR B 26 -3.181 -8.519 -2.828 1.00 0.72 C ATOM 706 O THR B 26 -2.571 -9.432 -3.349 1.00 0.83 O ATOM 707 CB THR B 26 -5.263 -9.752 -3.562 1.00 1.48 C ATOM 708 OG1 THR B 26 -5.045 -9.541 -4.944 1.00 1.96 O ATOM 709 CG2 THR B 26 -6.775 -9.803 -3.557 1.00 1.47 C ATOM 0 H THR B 26 -6.452 -7.251 -3.344 1.00 1.04 H new ATOM 0 HA THR B 26 -4.999 -8.357 -1.821 1.00 0.99 H new ATOM 0 HB THR B 26 -4.798 -10.613 -3.081 1.00 1.48 H new ATOM 0 HG1 THR B 26 -5.351 -10.324 -5.447 1.00 1.96 H new ATOM 0 HG21 THR B 26 -7.110 -10.717 -4.047 1.00 1.47 H new ATOM 0 HG22 THR B 26 -7.136 -9.789 -2.529 1.00 1.47 H new ATOM 0 HG23 THR B 26 -7.170 -8.939 -4.092 1.00 1.47 H new ATOM 717 N PRO B 27 -2.565 -7.537 -2.201 1.00 0.59 N ATOM 718 CA PRO B 27 -1.071 -7.419 -2.086 1.00 0.55 C ATOM 719 C PRO B 27 -0.193 -8.664 -1.730 1.00 0.38 C ATOM 720 O PRO B 27 0.364 -8.788 -0.657 1.00 1.25 O ATOM 721 CB PRO B 27 -0.896 -6.236 -1.081 1.00 0.86 C ATOM 722 CG PRO B 27 -2.250 -6.185 -0.361 1.00 0.63 C ATOM 723 CD PRO B 27 -3.234 -6.406 -1.504 1.00 0.94 C ATOM 0 HA PRO B 27 -0.667 -7.272 -3.087 1.00 0.55 H new ATOM 0 HB2 PRO B 27 -0.076 -6.416 -0.385 1.00 0.86 H new ATOM 0 HB3 PRO B 27 -0.678 -5.300 -1.595 1.00 0.86 H new ATOM 0 HG2 PRO B 27 -2.334 -6.958 0.403 1.00 0.63 H new ATOM 0 HG3 PRO B 27 -2.411 -5.228 0.135 1.00 0.63 H new ATOM 0 HD2 PRO B 27 -4.232 -6.665 -1.151 1.00 0.94 H new ATOM 0 HD3 PRO B 27 -3.339 -5.527 -2.140 1.00 0.94 H new ATOM 731 N LYS B 28 -0.093 -9.563 -2.662 1.00 0.61 N ATOM 732 CA LYS B 28 0.684 -10.801 -2.542 1.00 0.88 C ATOM 733 C LYS B 28 1.950 -10.886 -3.441 1.00 1.34 C ATOM 734 O LYS B 28 1.868 -11.219 -4.605 1.00 2.25 O ATOM 735 CB LYS B 28 -0.345 -11.943 -2.798 1.00 1.18 C ATOM 736 CG LYS B 28 0.404 -13.297 -2.983 1.00 1.42 C ATOM 737 CD LYS B 28 0.327 -13.587 -4.496 1.00 2.21 C ATOM 738 CE LYS B 28 1.409 -14.555 -5.001 1.00 2.95 C ATOM 739 NZ LYS B 28 2.698 -13.825 -4.963 1.00 3.20 N ATOM 0 H LYS B 28 -0.559 -9.470 -3.565 1.00 0.61 H new ATOM 0 HA LYS B 28 1.136 -10.869 -1.552 1.00 0.88 H new ATOM 0 HB2 LYS B 28 -1.040 -12.013 -1.961 1.00 1.18 H new ATOM 0 HB3 LYS B 28 -0.936 -11.720 -3.686 1.00 1.18 H new ATOM 0 HG2 LYS B 28 1.438 -13.226 -2.646 1.00 1.42 H new ATOM 0 HG3 LYS B 28 -0.066 -14.091 -2.404 1.00 1.42 H new ATOM 0 HD2 LYS B 28 -0.654 -14.002 -4.727 1.00 2.21 H new ATOM 0 HD3 LYS B 28 0.412 -12.647 -5.041 1.00 2.21 H new ATOM 0 HE2 LYS B 28 1.452 -15.446 -4.374 1.00 2.95 H new ATOM 0 HE3 LYS B 28 1.185 -14.889 -6.014 1.00 2.95 H new ATOM 0 HZ1 LYS B 28 3.317 -14.174 -5.722 1.00 3.20 H new ATOM 0 HZ2 LYS B 28 2.525 -12.808 -5.097 1.00 3.20 H new ATOM 0 HZ3 LYS B 28 3.157 -13.979 -4.043 1.00 3.20 H new ATOM 753 N THR B 29 3.084 -10.563 -2.889 1.00 0.75 N ATOM 754 CA THR B 29 4.378 -10.625 -3.654 1.00 1.14 C ATOM 755 C THR B 29 4.524 -12.079 -4.166 1.00 2.02 C ATOM 756 O THR B 29 4.471 -12.968 -3.331 1.00 3.11 O ATOM 757 CB THR B 29 5.612 -10.296 -2.742 1.00 0.59 C ATOM 758 OG1 THR B 29 5.422 -11.032 -1.546 1.00 1.88 O ATOM 759 CG2 THR B 29 5.632 -8.911 -2.179 1.00 1.45 C ATOM 760 OXT THR B 29 4.659 -12.295 -5.352 1.00 2.38 O ATOM 0 H THR B 29 3.180 -10.252 -1.922 1.00 0.75 H new ATOM 0 HA THR B 29 4.356 -9.893 -4.461 1.00 1.14 H new ATOM 0 HB THR B 29 6.489 -10.487 -3.360 1.00 0.59 H new ATOM 0 HG1 THR B 29 5.043 -11.910 -1.759 1.00 1.88 H new ATOM 0 HG21 THR B 29 6.522 -8.781 -1.564 1.00 1.45 H new ATOM 0 HG22 THR B 29 5.645 -8.187 -2.994 1.00 1.45 H new ATOM 0 HG23 THR B 29 4.743 -8.754 -1.568 1.00 1.45 H new