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 5 GLN :FLIP amide:sc= -2.31! C(o=-13!,f=-11!) USER MOD Set 1.2: A 15 GLN : amide:sc= -7.74! C(o=-11!,f=-17!) USER MOD Set 1.3: A 19 TYR OH : rot -15:sc= -0.963 USER MOD Set 2.1: A 14 TYR OH : rot 54:sc= 0.965 USER MOD Set 2.2: A 18 ASN : amide:sc= 1.2 K(o=2.2,f=1.4) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.203 USER MOD Single : A 21 ASN : amide:sc= -5.52! C(o=-5.5!,f=-8.2!) USER MOD Single : B 5 HIS : no HE2:sc= -8.04! C(o=-8!,f=-10!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.205 K(o=0.21,f=-0.84) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot -28:sc= -3.49! USER MOD Single : B 26 THR OG1 : rot 65:sc= 0.294 USER MOD Single : B 28 LYS NZ :NH3+ -148:sc= -2.69! (180deg=-5.14!) USER MOD Single : B 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 4.856 -3.352 -8.492 1.00 1.73 N ATOM 11 CA ILE A 2 3.883 -2.662 -7.558 1.00 1.66 C ATOM 12 C ILE A 2 4.039 -2.957 -6.012 1.00 1.49 C ATOM 13 O ILE A 2 4.372 -2.104 -5.186 1.00 1.42 O ATOM 14 CB ILE A 2 2.470 -3.066 -8.169 1.00 1.82 C ATOM 15 CG1 ILE A 2 1.322 -2.259 -7.559 1.00 1.89 C ATOM 16 CG2 ILE A 2 2.109 -4.566 -8.005 1.00 1.60 C ATOM 17 CD1 ILE A 2 1.346 -0.845 -8.171 1.00 3.06 C ATOM 0 HA ILE A 2 4.059 -1.587 -7.530 1.00 1.66 H new ATOM 0 HB ILE A 2 2.584 -2.844 -9.230 1.00 1.82 H new ATOM 0 HG12 ILE A 2 0.367 -2.744 -7.762 1.00 1.89 H new ATOM 0 HG13 ILE A 2 1.429 -2.206 -6.476 1.00 1.89 H new ATOM 0 HG21 ILE A 2 1.131 -4.756 -8.448 1.00 1.60 H new ATOM 0 HG22 ILE A 2 2.859 -5.178 -8.506 1.00 1.60 H new ATOM 0 HG23 ILE A 2 2.082 -4.820 -6.945 1.00 1.60 H new ATOM 0 HD11 ILE A 2 0.534 -0.252 -7.749 1.00 3.06 H new ATOM 0 HD12 ILE A 2 2.299 -0.367 -7.946 1.00 3.06 H new ATOM 0 HD13 ILE A 2 1.221 -0.914 -9.252 1.00 3.06 H new ATOM 29 N VAL A 3 3.796 -4.189 -5.662 1.00 1.46 N ATOM 30 CA VAL A 3 3.904 -4.579 -4.232 1.00 1.31 C ATOM 31 C VAL A 3 5.352 -4.457 -3.793 1.00 1.14 C ATOM 32 O VAL A 3 5.586 -3.764 -2.830 1.00 1.03 O ATOM 33 CB VAL A 3 3.308 -6.005 -4.124 1.00 1.30 C ATOM 34 CG1 VAL A 3 4.166 -7.110 -4.757 1.00 2.00 C ATOM 35 CG2 VAL A 3 3.105 -6.314 -2.660 1.00 0.81 C ATOM 0 H VAL A 3 3.529 -4.938 -6.301 1.00 1.46 H new ATOM 0 HA VAL A 3 3.347 -3.931 -3.555 1.00 1.31 H new ATOM 0 HB VAL A 3 2.374 -6.001 -4.687 1.00 1.30 H new ATOM 0 HG11 VAL A 3 3.669 -8.072 -4.633 1.00 2.00 H new ATOM 0 HG12 VAL A 3 4.298 -6.904 -5.819 1.00 2.00 H new ATOM 0 HG13 VAL A 3 5.140 -7.139 -4.269 1.00 2.00 H new ATOM 0 HG21 VAL A 3 2.685 -7.314 -2.554 1.00 0.81 H new ATOM 0 HG22 VAL A 3 4.063 -6.265 -2.142 1.00 0.81 H new ATOM 0 HG23 VAL A 3 2.420 -5.585 -2.226 1.00 0.81 H new ATOM 45 N GLU A 4 6.278 -5.110 -4.433 1.00 1.10 N ATOM 46 CA GLU A 4 7.734 -5.003 -4.072 1.00 0.96 C ATOM 47 C GLU A 4 8.006 -3.490 -3.729 1.00 0.79 C ATOM 48 O GLU A 4 8.689 -3.129 -2.792 1.00 0.61 O ATOM 49 CB GLU A 4 8.591 -5.460 -5.290 1.00 1.14 C ATOM 50 CG GLU A 4 7.996 -6.759 -5.995 1.00 0.79 C ATOM 51 CD GLU A 4 7.105 -6.497 -7.192 1.00 0.94 C ATOM 52 OE1 GLU A 4 6.082 -5.874 -7.048 1.00 1.67 O ATOM 53 OE2 GLU A 4 7.496 -6.908 -8.261 1.00 1.42 O ATOM 0 H GLU A 4 6.089 -5.735 -5.217 1.00 1.10 H new ATOM 0 HA GLU A 4 7.993 -5.633 -3.222 1.00 0.96 H new ATOM 0 HB2 GLU A 4 8.648 -4.649 -6.016 1.00 1.14 H new ATOM 0 HB3 GLU A 4 9.609 -5.663 -4.959 1.00 1.14 H new ATOM 0 HG2 GLU A 4 8.825 -7.392 -6.312 1.00 0.79 H new ATOM 0 HG3 GLU A 4 7.427 -7.324 -5.257 1.00 0.79 H new ATOM 60 N GLN A 5 7.442 -2.622 -4.538 1.00 0.92 N ATOM 61 CA GLN A 5 7.567 -1.138 -4.372 1.00 0.85 C ATOM 62 C GLN A 5 7.104 -0.856 -2.930 1.00 0.52 C ATOM 63 O GLN A 5 7.827 -0.321 -2.120 1.00 0.34 O ATOM 64 CB GLN A 5 6.661 -0.482 -5.430 1.00 1.01 C ATOM 65 CG GLN A 5 7.227 0.850 -6.031 1.00 1.27 C ATOM 66 CD GLN A 5 6.974 2.075 -5.177 1.00 1.59 C ATOM 67 OE1 GLN A 5 6.893 1.994 -3.902 1.00 2.05 O flip ATOM 68 NE2 GLN A 5 6.843 3.167 -5.674 1.00 2.05 N flip ATOM 0 H GLN A 5 6.876 -2.896 -5.341 1.00 0.92 H new ATOM 0 HA GLN A 5 8.573 -0.744 -4.515 1.00 0.85 H new ATOM 0 HB2 GLN A 5 6.498 -1.192 -6.241 1.00 1.01 H new ATOM 0 HB3 GLN A 5 5.688 -0.280 -4.982 1.00 1.01 H new ATOM 0 HG2 GLN A 5 8.301 0.740 -6.180 1.00 1.27 H new ATOM 0 HG3 GLN A 5 6.784 1.009 -7.014 1.00 1.27 H new ATOM 0 HE21 GLN A 5 6.900 3.277 -6.686 1.00 2.05 H new ATOM 0 HE22 GLN A 5 6.675 3.980 -5.082 1.00 2.05 H new ATOM 77 N CYS A 6 5.893 -1.222 -2.634 1.00 0.56 N ATOM 78 CA CYS A 6 5.418 -0.961 -1.214 1.00 0.38 C ATOM 79 C CYS A 6 6.115 -1.793 -0.085 1.00 0.39 C ATOM 80 O CYS A 6 6.506 -1.297 0.956 1.00 0.42 O ATOM 81 CB CYS A 6 3.898 -1.174 -1.266 1.00 0.50 C ATOM 82 SG CYS A 6 2.999 -0.532 0.161 1.00 1.18 S ATOM 0 H CYS A 6 5.226 -1.669 -3.263 1.00 0.56 H new ATOM 0 HA CYS A 6 5.697 0.050 -0.917 1.00 0.38 H new ATOM 0 HB2 CYS A 6 3.509 -0.700 -2.167 1.00 0.50 H new ATOM 0 HB3 CYS A 6 3.697 -2.242 -1.355 1.00 0.50 H new ATOM 87 N CYS A 7 6.282 -3.056 -0.279 1.00 0.50 N ATOM 88 CA CYS A 7 6.937 -3.892 0.752 1.00 0.56 C ATOM 89 C CYS A 7 8.439 -3.538 0.935 1.00 0.44 C ATOM 90 O CYS A 7 8.981 -3.580 2.016 1.00 0.58 O ATOM 91 CB CYS A 7 6.664 -5.309 0.314 1.00 0.72 C ATOM 92 SG CYS A 7 7.389 -6.606 1.344 1.00 0.48 S ATOM 0 H CYS A 7 5.990 -3.557 -1.118 1.00 0.50 H new ATOM 0 HA CYS A 7 6.542 -3.723 1.754 1.00 0.56 H new ATOM 0 HB2 CYS A 7 5.585 -5.458 0.282 1.00 0.72 H new ATOM 0 HB3 CYS A 7 7.033 -5.432 -0.704 1.00 0.72 H new ATOM 97 N THR A 8 9.105 -3.190 -0.124 1.00 0.31 N ATOM 98 CA THR A 8 10.567 -2.814 -0.026 1.00 0.21 C ATOM 99 C THR A 8 10.827 -1.379 -0.460 1.00 0.31 C ATOM 100 O THR A 8 11.544 -0.680 0.212 1.00 0.46 O ATOM 101 CB THR A 8 11.465 -3.692 -0.893 1.00 0.12 C ATOM 102 OG1 THR A 8 11.410 -4.966 -0.280 1.00 0.57 O ATOM 103 CG2 THR A 8 12.921 -3.351 -0.592 1.00 0.60 C ATOM 0 H THR A 8 8.712 -3.145 -1.064 1.00 0.31 H new ATOM 0 HA THR A 8 10.805 -2.951 1.029 1.00 0.21 H new ATOM 0 HB THR A 8 11.179 -3.603 -1.941 1.00 0.12 H new ATOM 0 HG1 THR A 8 11.966 -5.596 -0.784 1.00 0.57 H new ATOM 0 HG21 THR A 8 13.574 -3.972 -1.205 1.00 0.60 H new ATOM 0 HG22 THR A 8 13.103 -2.300 -0.817 1.00 0.60 H new ATOM 0 HG23 THR A 8 13.128 -3.537 0.462 1.00 0.60 H new ATOM 111 N SER A 9 10.300 -0.875 -1.529 1.00 0.33 N ATOM 112 CA SER A 9 10.627 0.548 -1.854 1.00 0.33 C ATOM 113 C SER A 9 9.824 1.623 -1.091 1.00 0.35 C ATOM 114 O SER A 9 9.097 2.399 -1.680 1.00 0.94 O ATOM 115 CB SER A 9 10.410 0.871 -3.302 1.00 0.53 C ATOM 116 OG SER A 9 11.032 -0.182 -4.038 1.00 0.57 O ATOM 0 H SER A 9 9.678 -1.357 -2.178 1.00 0.33 H new ATOM 0 HA SER A 9 11.674 0.595 -1.553 1.00 0.33 H new ATOM 0 HB2 SER A 9 9.346 0.933 -3.533 1.00 0.53 H new ATOM 0 HB3 SER A 9 10.848 1.836 -3.556 1.00 0.53 H new ATOM 0 HG SER A 9 10.918 -0.022 -4.998 1.00 0.57 H new ATOM 122 N ILE A 10 9.981 1.652 0.199 1.00 0.82 N ATOM 123 CA ILE A 10 9.257 2.663 1.062 1.00 0.99 C ATOM 124 C ILE A 10 7.843 3.185 0.549 1.00 0.96 C ATOM 125 O ILE A 10 7.501 4.351 0.530 1.00 1.66 O ATOM 126 CB ILE A 10 10.412 3.706 1.221 1.00 1.24 C ATOM 127 CG1 ILE A 10 10.774 3.928 2.688 1.00 1.51 C ATOM 128 CG2 ILE A 10 10.107 5.009 0.598 1.00 0.98 C ATOM 129 CD1 ILE A 10 11.438 2.650 3.224 1.00 1.71 C ATOM 0 H ILE A 10 10.587 1.014 0.714 1.00 0.82 H new ATOM 0 HA ILE A 10 8.866 2.274 2.002 1.00 0.99 H new ATOM 0 HB ILE A 10 11.263 3.272 0.696 1.00 1.24 H new ATOM 0 HG12 ILE A 10 11.451 4.777 2.787 1.00 1.51 H new ATOM 0 HG13 ILE A 10 9.881 4.163 3.267 1.00 1.51 H new ATOM 0 HG21 ILE A 10 10.948 5.687 0.743 1.00 0.98 H new ATOM 0 HG22 ILE A 10 9.933 4.870 -0.469 1.00 0.98 H new ATOM 0 HG23 ILE A 10 9.215 5.433 1.059 1.00 0.98 H new ATOM 0 HD11 ILE A 10 11.704 2.790 4.272 1.00 1.71 H new ATOM 0 HD12 ILE A 10 10.744 1.814 3.134 1.00 1.71 H new ATOM 0 HD13 ILE A 10 12.338 2.438 2.647 1.00 1.71 H new ATOM 141 N CYS A 11 7.029 2.234 0.160 1.00 0.94 N ATOM 142 CA CYS A 11 5.636 2.489 -0.375 1.00 0.89 C ATOM 143 C CYS A 11 5.281 3.941 -0.821 1.00 0.98 C ATOM 144 O CYS A 11 5.756 4.386 -1.842 1.00 2.29 O ATOM 145 CB CYS A 11 4.617 2.012 0.719 1.00 0.92 C ATOM 146 SG CYS A 11 4.503 0.287 1.227 1.00 2.45 S ATOM 0 H CYS A 11 7.278 1.245 0.190 1.00 0.94 H new ATOM 0 HA CYS A 11 5.583 1.929 -1.309 1.00 0.89 H new ATOM 0 HB2 CYS A 11 4.826 2.592 1.618 1.00 0.92 H new ATOM 0 HB3 CYS A 11 3.625 2.305 0.374 1.00 0.92 H new ATOM 151 N SER A 12 4.454 4.568 -0.024 1.00 0.83 N ATOM 152 CA SER A 12 3.898 5.948 -0.123 1.00 0.76 C ATOM 153 C SER A 12 2.375 6.074 -0.350 1.00 0.67 C ATOM 154 O SER A 12 1.609 5.223 -0.774 1.00 0.65 O ATOM 155 CB SER A 12 4.568 6.791 -1.248 1.00 1.16 C ATOM 156 OG SER A 12 4.381 8.141 -0.791 1.00 1.10 O ATOM 0 H SER A 12 4.099 4.098 0.808 1.00 0.83 H new ATOM 0 HA SER A 12 4.125 6.324 0.875 1.00 0.76 H new ATOM 0 HB2 SER A 12 5.624 6.546 -1.362 1.00 1.16 H new ATOM 0 HB3 SER A 12 4.095 6.623 -2.215 1.00 1.16 H new ATOM 0 HG SER A 12 4.775 8.763 -1.438 1.00 1.10 H new ATOM 162 N LEU A 13 1.940 7.237 -0.006 1.00 0.73 N ATOM 163 CA LEU A 13 0.506 7.594 -0.155 1.00 0.77 C ATOM 164 C LEU A 13 0.117 7.329 -1.636 1.00 0.62 C ATOM 165 O LEU A 13 -0.962 6.899 -1.970 1.00 0.45 O ATOM 166 CB LEU A 13 0.348 9.100 0.294 1.00 0.83 C ATOM 167 CG LEU A 13 1.392 10.088 -0.300 1.00 1.80 C ATOM 168 CD1 LEU A 13 0.903 10.589 -1.659 1.00 2.77 C ATOM 169 CD2 LEU A 13 1.426 11.330 0.606 1.00 2.29 C ATOM 0 H LEU A 13 2.525 7.977 0.382 1.00 0.73 H new ATOM 0 HA LEU A 13 -0.166 7.001 0.466 1.00 0.77 H new ATOM 0 HB2 LEU A 13 -0.649 9.441 0.016 1.00 0.83 H new ATOM 0 HB3 LEU A 13 0.408 9.145 1.381 1.00 0.83 H new ATOM 0 HG LEU A 13 2.358 9.589 -0.382 1.00 1.80 H new ATOM 0 HD11 LEU A 13 1.634 11.282 -2.076 1.00 2.77 H new ATOM 0 HD12 LEU A 13 0.778 9.743 -2.335 1.00 2.77 H new ATOM 0 HD13 LEU A 13 -0.052 11.100 -1.536 1.00 2.77 H new ATOM 0 HD21 LEU A 13 2.151 12.045 0.216 1.00 2.29 H new ATOM 0 HD22 LEU A 13 0.438 11.790 0.629 1.00 2.29 H new ATOM 0 HD23 LEU A 13 1.713 11.036 1.616 1.00 2.29 H new ATOM 181 N TYR A 14 1.108 7.552 -2.454 1.00 0.98 N ATOM 182 CA TYR A 14 0.998 7.390 -3.933 1.00 0.93 C ATOM 183 C TYR A 14 0.624 5.937 -4.210 1.00 0.76 C ATOM 184 O TYR A 14 -0.114 5.620 -5.117 1.00 0.62 O ATOM 185 CB TYR A 14 2.364 7.810 -4.491 1.00 1.18 C ATOM 186 CG TYR A 14 2.369 7.682 -6.008 1.00 2.24 C ATOM 187 CD1 TYR A 14 2.614 6.464 -6.598 1.00 4.01 C ATOM 188 CD2 TYR A 14 2.134 8.783 -6.799 1.00 2.64 C ATOM 189 CE1 TYR A 14 2.626 6.353 -7.974 1.00 5.60 C ATOM 190 CE2 TYR A 14 2.149 8.662 -8.176 1.00 4.54 C ATOM 191 CZ TYR A 14 2.394 7.451 -8.761 1.00 5.84 C ATOM 192 OH TYR A 14 2.402 7.326 -10.126 1.00 7.70 O ATOM 0 H TYR A 14 2.031 7.854 -2.143 1.00 0.98 H new ATOM 0 HA TYR A 14 0.230 7.999 -4.410 1.00 0.93 H new ATOM 0 HB2 TYR A 14 2.583 8.839 -4.204 1.00 1.18 H new ATOM 0 HB3 TYR A 14 3.148 7.186 -4.063 1.00 1.18 H new ATOM 0 HD1 TYR A 14 2.797 5.594 -5.985 1.00 4.01 H new ATOM 0 HD2 TYR A 14 1.938 9.742 -6.344 1.00 2.64 H new ATOM 0 HE1 TYR A 14 2.819 5.395 -8.433 1.00 5.60 H new ATOM 0 HE2 TYR A 14 1.966 9.529 -8.793 1.00 4.54 H new ATOM 0 HH TYR A 14 1.779 6.618 -10.393 1.00 7.70 H new ATOM 202 N GLN A 15 1.177 5.081 -3.403 1.00 0.88 N ATOM 203 CA GLN A 15 0.899 3.628 -3.524 1.00 0.91 C ATOM 204 C GLN A 15 -0.571 3.535 -3.188 1.00 0.70 C ATOM 205 O GLN A 15 -1.376 3.213 -4.035 1.00 0.70 O ATOM 206 CB GLN A 15 1.716 2.835 -2.492 1.00 1.24 C ATOM 207 CG GLN A 15 3.141 2.570 -2.937 1.00 0.81 C ATOM 208 CD GLN A 15 3.734 3.772 -3.615 1.00 0.75 C ATOM 209 OE1 GLN A 15 3.639 4.900 -3.206 1.00 2.18 O ATOM 210 NE2 GLN A 15 4.372 3.575 -4.685 1.00 0.62 N ATOM 0 H GLN A 15 1.821 5.331 -2.652 1.00 0.88 H new ATOM 0 HA GLN A 15 1.154 3.225 -4.504 1.00 0.91 H new ATOM 0 HB2 GLN A 15 1.732 3.384 -1.551 1.00 1.24 H new ATOM 0 HB3 GLN A 15 1.220 1.884 -2.298 1.00 1.24 H new ATOM 0 HG2 GLN A 15 3.749 2.300 -2.074 1.00 0.81 H new ATOM 0 HG3 GLN A 15 3.159 1.720 -3.619 1.00 0.81 H new ATOM 0 HE21 GLN A 15 4.468 2.629 -5.055 1.00 0.62 H new ATOM 0 HE22 GLN A 15 4.792 4.361 -5.181 1.00 0.62 H new ATOM 219 N LEU A 16 -0.866 3.839 -1.946 1.00 0.64 N ATOM 220 CA LEU A 16 -2.296 3.777 -1.513 1.00 0.66 C ATOM 221 C LEU A 16 -3.272 4.212 -2.669 1.00 0.62 C ATOM 222 O LEU A 16 -4.162 3.455 -3.001 1.00 0.78 O ATOM 223 CB LEU A 16 -2.393 4.658 -0.220 1.00 0.63 C ATOM 224 CG LEU A 16 -1.716 3.917 0.986 1.00 0.77 C ATOM 225 CD1 LEU A 16 -0.202 3.830 0.948 1.00 1.08 C ATOM 226 CD2 LEU A 16 -2.059 4.646 2.264 1.00 1.75 C ATOM 0 H LEU A 16 -0.196 4.121 -1.230 1.00 0.64 H new ATOM 0 HA LEU A 16 -2.613 2.760 -1.283 1.00 0.66 H new ATOM 0 HB2 LEU A 16 -1.906 5.619 -0.387 1.00 0.63 H new ATOM 0 HB3 LEU A 16 -3.438 4.866 0.011 1.00 0.63 H new ATOM 0 HG LEU A 16 -2.101 2.899 0.927 1.00 0.77 H new ATOM 0 HD11 LEU A 16 0.154 3.298 1.830 1.00 1.08 H new ATOM 0 HD12 LEU A 16 0.109 3.295 0.051 1.00 1.08 H new ATOM 0 HD13 LEU A 16 0.220 4.835 0.935 1.00 1.08 H new ATOM 0 HD21 LEU A 16 -1.593 4.139 3.109 1.00 1.75 H new ATOM 0 HD22 LEU A 16 -1.691 5.671 2.208 1.00 1.75 H new ATOM 0 HD23 LEU A 16 -3.141 4.656 2.398 1.00 1.75 H new ATOM 238 N GLU A 17 -3.038 5.376 -3.217 1.00 0.45 N ATOM 239 CA GLU A 17 -3.818 6.007 -4.339 1.00 0.54 C ATOM 240 C GLU A 17 -3.723 5.343 -5.763 1.00 0.64 C ATOM 241 O GLU A 17 -4.682 4.952 -6.400 1.00 0.83 O ATOM 242 CB GLU A 17 -3.346 7.475 -4.452 1.00 0.63 C ATOM 243 CG GLU A 17 -3.507 8.249 -3.111 1.00 0.91 C ATOM 244 CD GLU A 17 -2.807 9.602 -3.164 1.00 1.54 C ATOM 245 OE1 GLU A 17 -1.593 9.576 -3.275 1.00 2.32 O ATOM 246 OE2 GLU A 17 -3.536 10.572 -3.091 1.00 1.89 O ATOM 0 H GLU A 17 -2.268 5.967 -2.904 1.00 0.45 H new ATOM 0 HA GLU A 17 -4.865 5.879 -4.064 1.00 0.54 H new ATOM 0 HB2 GLU A 17 -2.300 7.496 -4.758 1.00 0.63 H new ATOM 0 HB3 GLU A 17 -3.917 7.979 -5.232 1.00 0.63 H new ATOM 0 HG2 GLU A 17 -4.566 8.393 -2.897 1.00 0.91 H new ATOM 0 HG3 GLU A 17 -3.095 7.656 -2.295 1.00 0.91 H new ATOM 253 N ASN A 18 -2.527 5.248 -6.264 1.00 0.59 N ATOM 254 CA ASN A 18 -2.275 4.638 -7.610 1.00 0.69 C ATOM 255 C ASN A 18 -2.414 3.091 -7.594 1.00 0.62 C ATOM 256 O ASN A 18 -2.375 2.447 -8.623 1.00 0.76 O ATOM 257 CB ASN A 18 -0.847 5.121 -8.014 1.00 0.77 C ATOM 258 CG ASN A 18 -0.458 4.837 -9.460 1.00 0.92 C ATOM 259 OD1 ASN A 18 0.540 5.312 -9.939 1.00 1.09 O ATOM 260 ND2 ASN A 18 -1.140 4.095 -10.249 1.00 2.31 N ATOM 0 H ASN A 18 -1.686 5.575 -5.789 1.00 0.59 H new ATOM 0 HA ASN A 18 -3.017 4.954 -8.343 1.00 0.69 H new ATOM 0 HB2 ASN A 18 -0.780 6.195 -7.839 1.00 0.77 H new ATOM 0 HB3 ASN A 18 -0.119 4.645 -7.357 1.00 0.77 H new ATOM 0 HD21 ASN A 18 -0.824 3.944 -11.207 1.00 2.31 H new ATOM 0 HD22 ASN A 18 -1.999 3.655 -9.920 1.00 2.31 H new ATOM 267 N TYR A 19 -2.567 2.546 -6.424 1.00 0.46 N ATOM 268 CA TYR A 19 -2.713 1.077 -6.237 1.00 0.51 C ATOM 269 C TYR A 19 -4.211 0.808 -5.912 1.00 0.97 C ATOM 270 O TYR A 19 -4.831 0.100 -6.670 1.00 2.24 O ATOM 271 CB TYR A 19 -1.739 0.641 -5.068 1.00 0.57 C ATOM 272 CG TYR A 19 -0.217 0.734 -5.329 1.00 0.65 C ATOM 273 CD1 TYR A 19 0.400 1.669 -6.143 1.00 2.08 C ATOM 274 CD2 TYR A 19 0.584 -0.190 -4.684 1.00 1.14 C ATOM 275 CE1 TYR A 19 1.778 1.667 -6.301 1.00 2.50 C ATOM 276 CE2 TYR A 19 1.949 -0.185 -4.845 1.00 1.28 C ATOM 277 CZ TYR A 19 2.546 0.741 -5.653 1.00 1.65 C ATOM 278 OH TYR A 19 3.910 0.720 -5.792 1.00 2.19 O ATOM 0 H TYR A 19 -2.598 3.079 -5.555 1.00 0.46 H new ATOM 0 HA TYR A 19 -2.445 0.498 -7.121 1.00 0.51 H new ATOM 0 HB2 TYR A 19 -1.968 1.252 -4.195 1.00 0.57 H new ATOM 0 HB3 TYR A 19 -1.972 -0.391 -4.804 1.00 0.57 H new ATOM 0 HD1 TYR A 19 -0.197 2.406 -6.659 1.00 2.08 H new ATOM 0 HD2 TYR A 19 0.129 -0.929 -4.042 1.00 1.14 H new ATOM 0 HE1 TYR A 19 2.246 2.401 -6.940 1.00 2.50 H new ATOM 0 HE2 TYR A 19 2.553 -0.917 -4.330 1.00 1.28 H new ATOM 0 HH TYR A 19 4.169 1.266 -6.563 1.00 2.19 H new ATOM 288 N CYS A 20 -4.725 1.404 -4.851 1.00 0.47 N ATOM 289 CA CYS A 20 -6.172 1.247 -4.382 1.00 0.55 C ATOM 290 C CYS A 20 -6.963 -0.028 -4.836 1.00 0.25 C ATOM 291 O CYS A 20 -6.387 -1.042 -5.144 1.00 0.50 O ATOM 292 CB CYS A 20 -6.931 2.481 -4.879 1.00 0.97 C ATOM 293 SG CYS A 20 -6.363 4.158 -4.557 1.00 2.09 S ATOM 0 H CYS A 20 -4.179 2.026 -4.255 1.00 0.47 H new ATOM 0 HA CYS A 20 -6.109 1.135 -3.300 1.00 0.55 H new ATOM 0 HB2 CYS A 20 -7.014 2.382 -5.961 1.00 0.97 H new ATOM 0 HB3 CYS A 20 -7.941 2.410 -4.475 1.00 0.97 H new ATOM 298 N ASN A 21 -8.273 0.115 -4.819 1.00 0.37 N ATOM 299 CA ASN A 21 -9.288 -0.906 -5.228 1.00 0.39 C ATOM 300 C ASN A 21 -8.974 -2.400 -5.344 1.00 0.46 C ATOM 301 O ASN A 21 -9.477 -3.066 -6.226 1.00 1.03 O ATOM 302 CB ASN A 21 -9.842 -0.312 -6.575 1.00 0.55 C ATOM 303 CG ASN A 21 -8.743 0.327 -7.455 1.00 0.36 C ATOM 304 OD1 ASN A 21 -9.025 1.238 -8.206 1.00 0.47 O ATOM 305 ND2 ASN A 21 -7.511 -0.048 -7.439 1.00 0.35 N ATOM 306 OXT ASN A 21 -8.251 -2.822 -4.488 1.00 1.55 O ATOM 0 H ASN A 21 -8.708 0.983 -4.507 1.00 0.37 H new ATOM 0 HA ASN A 21 -9.969 -1.014 -4.384 1.00 0.39 H new ATOM 0 HB2 ASN A 21 -10.335 -1.104 -7.139 1.00 0.55 H new ATOM 0 HB3 ASN A 21 -10.600 0.438 -6.350 1.00 0.55 H new ATOM 0 HD21 ASN A 21 -6.829 0.416 -8.039 1.00 0.35 H new ATOM 0 HD22 ASN A 21 -7.217 -0.809 -6.827 1.00 0.35 H new ATOM 383 N HIS B 5 8.503 0.910 5.063 1.00 0.95 N ATOM 384 CA HIS B 5 7.912 -0.131 4.193 1.00 0.65 C ATOM 385 C HIS B 5 6.624 -0.722 4.801 1.00 0.57 C ATOM 386 O HIS B 5 6.477 -0.741 6.007 1.00 0.77 O ATOM 387 CB HIS B 5 8.897 -1.268 3.992 1.00 0.87 C ATOM 388 CG HIS B 5 10.292 -0.771 3.771 1.00 0.92 C ATOM 389 ND1 HIS B 5 10.818 -0.586 2.629 1.00 0.78 N ATOM 390 CD2 HIS B 5 11.264 -0.416 4.661 1.00 1.29 C ATOM 391 CE1 HIS B 5 12.028 -0.149 2.764 1.00 1.07 C ATOM 392 NE2 HIS B 5 12.354 -0.027 4.026 1.00 1.41 N ATOM 0 HA HIS B 5 7.674 0.348 3.243 1.00 0.65 H new ATOM 0 HB2 HIS B 5 8.879 -1.921 4.864 1.00 0.87 H new ATOM 0 HB3 HIS B 5 8.587 -1.869 3.137 1.00 0.87 H new ATOM 0 HD1 HIS B 5 10.354 -0.757 1.737 1.00 0.78 H new ATOM 0 HD2 HIS B 5 11.156 -0.449 5.735 1.00 1.29 H new ATOM 0 HE1 HIS B 5 12.686 0.085 1.940 1.00 1.07 H new ATOM 400 N LEU B 6 5.725 -1.195 3.984 1.00 0.31 N ATOM 401 CA LEU B 6 4.449 -1.782 4.550 1.00 0.27 C ATOM 402 C LEU B 6 4.257 -3.335 4.514 1.00 0.40 C ATOM 403 O LEU B 6 3.634 -3.923 5.381 1.00 1.06 O ATOM 404 CB LEU B 6 3.318 -1.079 3.808 1.00 0.24 C ATOM 405 CG LEU B 6 3.036 0.370 4.281 1.00 0.47 C ATOM 406 CD1 LEU B 6 4.271 1.266 4.313 1.00 1.27 C ATOM 407 CD2 LEU B 6 2.046 0.985 3.303 1.00 1.39 C ATOM 0 H LEU B 6 5.803 -1.207 2.967 1.00 0.31 H new ATOM 0 HA LEU B 6 4.476 -1.607 5.626 1.00 0.27 H new ATOM 0 HB2 LEU B 6 3.556 -1.060 2.744 1.00 0.24 H new ATOM 0 HB3 LEU B 6 2.407 -1.667 3.920 1.00 0.24 H new ATOM 0 HG LEU B 6 2.661 0.308 5.302 1.00 0.47 H new ATOM 0 HD11 LEU B 6 3.989 2.262 4.654 1.00 1.27 H new ATOM 0 HD12 LEU B 6 5.009 0.844 4.995 1.00 1.27 H new ATOM 0 HD13 LEU B 6 4.698 1.333 3.312 1.00 1.27 H new ATOM 0 HD21 LEU B 6 1.824 2.008 3.606 1.00 1.39 H new ATOM 0 HD22 LEU B 6 2.478 0.988 2.302 1.00 1.39 H new ATOM 0 HD23 LEU B 6 1.126 0.400 3.300 1.00 1.39 H new ATOM 419 N CYS B 7 4.805 -3.935 3.501 1.00 0.47 N ATOM 420 CA CYS B 7 4.763 -5.427 3.220 1.00 0.52 C ATOM 421 C CYS B 7 3.513 -6.302 3.512 1.00 0.93 C ATOM 422 O CYS B 7 2.988 -6.898 2.594 1.00 2.16 O ATOM 423 CB CYS B 7 5.974 -6.050 3.934 1.00 0.19 C ATOM 424 SG CYS B 7 7.564 -5.720 3.151 1.00 1.05 S ATOM 0 H CYS B 7 5.326 -3.421 2.791 1.00 0.47 H new ATOM 0 HA CYS B 7 4.749 -5.445 2.130 1.00 0.52 H new ATOM 0 HB2 CYS B 7 6.005 -5.678 4.958 1.00 0.19 H new ATOM 0 HB3 CYS B 7 5.829 -7.129 3.991 1.00 0.19 H new ATOM 429 N GLY B 8 3.065 -6.381 4.732 1.00 0.11 N ATOM 430 CA GLY B 8 1.846 -7.225 5.076 1.00 0.31 C ATOM 431 C GLY B 8 0.779 -6.451 5.848 1.00 0.11 C ATOM 432 O GLY B 8 0.230 -5.499 5.343 1.00 0.15 O ATOM 0 H GLY B 8 3.484 -5.898 5.527 1.00 0.11 H new ATOM 0 HA2 GLY B 8 1.410 -7.614 4.156 1.00 0.31 H new ATOM 0 HA3 GLY B 8 2.162 -8.084 5.667 1.00 0.31 H new ATOM 436 N SER B 9 0.505 -6.886 7.051 1.00 0.31 N ATOM 437 CA SER B 9 -0.529 -6.220 7.956 1.00 0.45 C ATOM 438 C SER B 9 -0.779 -4.719 7.657 1.00 0.49 C ATOM 439 O SER B 9 -1.821 -4.287 7.207 1.00 0.76 O ATOM 440 CB SER B 9 -0.067 -6.366 9.429 1.00 0.60 C ATOM 441 OG SER B 9 -1.157 -5.810 10.150 1.00 1.55 O ATOM 0 H SER B 9 0.959 -7.697 7.471 1.00 0.31 H new ATOM 0 HA SER B 9 -1.474 -6.728 7.765 1.00 0.45 H new ATOM 0 HB2 SER B 9 0.108 -7.408 9.698 1.00 0.60 H new ATOM 0 HB3 SER B 9 0.862 -5.827 9.618 1.00 0.60 H new ATOM 0 HG SER B 9 -0.969 -5.853 11.111 1.00 1.55 H new ATOM 447 N HIS B 10 0.232 -3.943 7.914 1.00 0.35 N ATOM 448 CA HIS B 10 0.140 -2.486 7.680 1.00 0.54 C ATOM 449 C HIS B 10 -0.080 -2.083 6.209 1.00 0.41 C ATOM 450 O HIS B 10 -0.703 -1.078 5.938 1.00 0.31 O ATOM 451 CB HIS B 10 1.419 -1.858 8.222 1.00 0.70 C ATOM 452 CG HIS B 10 0.955 -0.603 8.915 1.00 1.70 C ATOM 453 ND1 HIS B 10 0.272 0.339 8.369 1.00 3.23 N ATOM 454 CD2 HIS B 10 1.139 -0.208 10.208 1.00 1.74 C ATOM 455 CE1 HIS B 10 0.043 1.262 9.254 1.00 3.66 C ATOM 456 NE2 HIS B 10 0.568 0.961 10.415 1.00 2.67 N ATOM 0 H HIS B 10 1.128 -4.264 8.281 1.00 0.35 H new ATOM 0 HA HIS B 10 -0.748 -2.121 8.196 1.00 0.54 H new ATOM 0 HB2 HIS B 10 1.929 -2.529 8.914 1.00 0.70 H new ATOM 0 HB3 HIS B 10 2.122 -1.633 7.420 1.00 0.70 H new ATOM 0 HD1 HIS B 10 -0.040 0.359 7.398 1.00 3.23 H new ATOM 0 HD2 HIS B 10 1.676 -0.773 10.955 1.00 1.74 H new ATOM 0 HE1 HIS B 10 -0.512 2.167 9.056 1.00 3.66 H new ATOM 464 N LEU B 11 0.442 -2.865 5.303 1.00 0.39 N ATOM 465 CA LEU B 11 0.291 -2.580 3.836 1.00 0.27 C ATOM 466 C LEU B 11 -1.195 -2.691 3.492 1.00 0.25 C ATOM 467 O LEU B 11 -1.832 -1.745 3.027 1.00 0.25 O ATOM 468 CB LEU B 11 1.203 -3.635 3.069 1.00 0.28 C ATOM 469 CG LEU B 11 1.339 -3.249 1.604 1.00 0.15 C ATOM 470 CD1 LEU B 11 2.633 -3.843 1.054 1.00 0.16 C ATOM 471 CD2 LEU B 11 0.232 -3.927 0.802 1.00 0.34 C ATOM 0 H LEU B 11 0.978 -3.706 5.516 1.00 0.39 H new ATOM 0 HA LEU B 11 0.613 -1.580 3.544 1.00 0.27 H new ATOM 0 HB2 LEU B 11 2.188 -3.680 3.533 1.00 0.28 H new ATOM 0 HB3 LEU B 11 0.767 -4.630 3.151 1.00 0.28 H new ATOM 0 HG LEU B 11 1.306 -2.162 1.527 1.00 0.15 H new ATOM 0 HD11 LEU B 11 2.740 -3.572 0.004 1.00 0.16 H new ATOM 0 HD12 LEU B 11 3.481 -3.453 1.618 1.00 0.16 H new ATOM 0 HD13 LEU B 11 2.604 -4.929 1.147 1.00 0.16 H new ATOM 0 HD21 LEU B 11 0.325 -3.654 -0.249 1.00 0.34 H new ATOM 0 HD22 LEU B 11 0.319 -5.009 0.905 1.00 0.34 H new ATOM 0 HD23 LEU B 11 -0.739 -3.604 1.177 1.00 0.34 H new ATOM 483 N VAL B 12 -1.690 -3.872 3.770 1.00 0.26 N ATOM 484 CA VAL B 12 -3.130 -4.126 3.489 1.00 0.27 C ATOM 485 C VAL B 12 -3.921 -3.028 4.204 1.00 0.20 C ATOM 486 O VAL B 12 -4.674 -2.361 3.529 1.00 0.15 O ATOM 487 CB VAL B 12 -3.576 -5.574 3.986 1.00 0.32 C ATOM 488 CG1 VAL B 12 -2.820 -6.640 3.189 1.00 0.56 C ATOM 489 CG2 VAL B 12 -3.264 -5.865 5.444 1.00 0.69 C ATOM 0 H VAL B 12 -1.170 -4.653 4.170 1.00 0.26 H new ATOM 0 HA VAL B 12 -3.319 -4.104 2.416 1.00 0.27 H new ATOM 0 HB VAL B 12 -4.657 -5.596 3.845 1.00 0.32 H new ATOM 0 HG11 VAL B 12 -3.124 -7.631 3.527 1.00 0.56 H new ATOM 0 HG12 VAL B 12 -3.049 -6.533 2.129 1.00 0.56 H new ATOM 0 HG13 VAL B 12 -1.748 -6.517 3.342 1.00 0.56 H new ATOM 0 HG21 VAL B 12 -3.602 -6.871 5.695 1.00 0.69 H new ATOM 0 HG22 VAL B 12 -2.189 -5.792 5.608 1.00 0.69 H new ATOM 0 HG23 VAL B 12 -3.777 -5.141 6.077 1.00 0.69 H new ATOM 499 N GLU B 13 -3.771 -2.820 5.490 1.00 0.24 N ATOM 500 CA GLU B 13 -4.551 -1.731 6.150 1.00 0.30 C ATOM 501 C GLU B 13 -4.426 -0.425 5.313 1.00 0.34 C ATOM 502 O GLU B 13 -5.396 0.119 4.813 1.00 0.46 O ATOM 503 CB GLU B 13 -3.987 -1.525 7.568 1.00 0.53 C ATOM 504 CG GLU B 13 -5.088 -0.692 8.259 1.00 1.54 C ATOM 505 CD GLU B 13 -4.683 -0.102 9.597 1.00 2.55 C ATOM 506 OE1 GLU B 13 -3.813 0.747 9.545 1.00 3.27 O ATOM 507 OE2 GLU B 13 -5.277 -0.538 10.566 1.00 2.81 O ATOM 0 H GLU B 13 -3.151 -3.350 6.102 1.00 0.24 H new ATOM 0 HA GLU B 13 -5.606 -1.996 6.214 1.00 0.30 H new ATOM 0 HB2 GLU B 13 -3.818 -2.474 8.078 1.00 0.53 H new ATOM 0 HB3 GLU B 13 -3.033 -0.998 7.551 1.00 0.53 H new ATOM 0 HG2 GLU B 13 -5.384 0.119 7.593 1.00 1.54 H new ATOM 0 HG3 GLU B 13 -5.965 -1.322 8.404 1.00 1.54 H new ATOM 514 N ALA B 14 -3.199 0.013 5.192 1.00 0.28 N ATOM 515 CA ALA B 14 -2.833 1.244 4.430 1.00 0.34 C ATOM 516 C ALA B 14 -3.720 1.533 3.227 1.00 0.34 C ATOM 517 O ALA B 14 -4.538 2.438 3.211 1.00 0.31 O ATOM 518 CB ALA B 14 -1.368 1.129 3.916 1.00 0.43 C ATOM 0 H ALA B 14 -2.398 -0.458 5.612 1.00 0.28 H new ATOM 0 HA ALA B 14 -2.964 2.064 5.136 1.00 0.34 H new ATOM 0 HB1 ALA B 14 -1.106 2.029 3.361 1.00 0.43 H new ATOM 0 HB2 ALA B 14 -0.693 1.016 4.764 1.00 0.43 H new ATOM 0 HB3 ALA B 14 -1.279 0.261 3.263 1.00 0.43 H new ATOM 524 N LEU B 15 -3.529 0.706 2.234 1.00 0.36 N ATOM 525 CA LEU B 15 -4.347 0.951 1.032 1.00 0.37 C ATOM 526 C LEU B 15 -5.820 0.614 1.256 1.00 0.52 C ATOM 527 O LEU B 15 -6.674 1.306 0.742 1.00 0.69 O ATOM 528 CB LEU B 15 -3.711 0.153 -0.209 1.00 0.66 C ATOM 529 CG LEU B 15 -2.524 -0.702 0.195 1.00 0.51 C ATOM 530 CD1 LEU B 15 -3.171 -1.975 0.725 1.00 1.10 C ATOM 531 CD2 LEU B 15 -1.669 -1.140 -0.970 1.00 1.39 C ATOM 0 H LEU B 15 -2.881 -0.081 2.206 1.00 0.36 H new ATOM 0 HA LEU B 15 -4.331 2.017 0.803 1.00 0.37 H new ATOM 0 HB2 LEU B 15 -4.475 -0.481 -0.659 1.00 0.66 H new ATOM 0 HB3 LEU B 15 -3.398 0.865 -0.973 1.00 0.66 H new ATOM 0 HG LEU B 15 -1.887 -0.143 0.881 1.00 0.51 H new ATOM 0 HD11 LEU B 15 -2.396 -2.670 1.048 1.00 1.10 H new ATOM 0 HD12 LEU B 15 -3.815 -1.731 1.570 1.00 1.10 H new ATOM 0 HD13 LEU B 15 -3.766 -2.436 -0.063 1.00 1.10 H new ATOM 0 HD21 LEU B 15 -0.840 -1.747 -0.605 1.00 1.39 H new ATOM 0 HD22 LEU B 15 -2.271 -1.727 -1.663 1.00 1.39 H new ATOM 0 HD23 LEU B 15 -1.277 -0.262 -1.484 1.00 1.39 H new ATOM 543 N TYR B 16 -6.116 -0.406 2.013 1.00 0.47 N ATOM 544 CA TYR B 16 -7.542 -0.772 2.258 1.00 0.67 C ATOM 545 C TYR B 16 -8.400 0.416 2.732 1.00 0.69 C ATOM 546 O TYR B 16 -9.434 0.772 2.207 1.00 0.80 O ATOM 547 CB TYR B 16 -7.546 -1.917 3.294 1.00 0.81 C ATOM 548 CG TYR B 16 -8.805 -2.782 3.221 1.00 1.03 C ATOM 549 CD1 TYR B 16 -9.940 -2.429 2.520 1.00 1.76 C ATOM 550 CD2 TYR B 16 -8.780 -3.994 3.870 1.00 1.29 C ATOM 551 CE1 TYR B 16 -11.021 -3.278 2.470 1.00 2.06 C ATOM 552 CE2 TYR B 16 -9.866 -4.839 3.815 1.00 1.41 C ATOM 553 CZ TYR B 16 -10.988 -4.485 3.115 1.00 1.59 C ATOM 554 OH TYR B 16 -12.064 -5.335 3.055 1.00 1.89 O ATOM 0 H TYR B 16 -5.431 -1.004 2.474 1.00 0.47 H new ATOM 0 HA TYR B 16 -7.998 -1.089 1.320 1.00 0.67 H new ATOM 0 HB2 TYR B 16 -6.670 -2.546 3.136 1.00 0.81 H new ATOM 0 HB3 TYR B 16 -7.459 -1.495 4.295 1.00 0.81 H new ATOM 0 HD1 TYR B 16 -9.980 -1.479 2.007 1.00 1.76 H new ATOM 0 HD2 TYR B 16 -7.902 -4.285 4.427 1.00 1.29 H new ATOM 0 HE1 TYR B 16 -11.903 -2.990 1.917 1.00 2.06 H new ATOM 0 HE2 TYR B 16 -9.832 -5.789 4.328 1.00 1.41 H new ATOM 0 HH TYR B 16 -11.869 -6.147 3.568 1.00 1.89 H new ATOM 564 N LEU B 17 -7.913 1.005 3.751 1.00 0.66 N ATOM 565 CA LEU B 17 -8.522 2.160 4.393 1.00 0.67 C ATOM 566 C LEU B 17 -8.409 3.426 3.660 1.00 0.62 C ATOM 567 O LEU B 17 -9.383 4.118 3.466 1.00 0.67 O ATOM 568 CB LEU B 17 -7.873 2.345 5.744 1.00 0.74 C ATOM 569 CG LEU B 17 -8.544 1.483 6.694 1.00 1.37 C ATOM 570 CD1 LEU B 17 -8.268 -0.004 6.492 1.00 3.03 C ATOM 571 CD2 LEU B 17 -8.204 1.888 8.125 1.00 0.93 C ATOM 0 H LEU B 17 -7.047 0.706 4.199 1.00 0.66 H new ATOM 0 HA LEU B 17 -9.588 1.939 4.446 1.00 0.67 H new ATOM 0 HB2 LEU B 17 -6.812 2.099 5.692 1.00 0.74 H new ATOM 0 HB3 LEU B 17 -7.944 3.386 6.060 1.00 0.74 H new ATOM 0 HG LEU B 17 -9.609 1.623 6.510 1.00 1.37 H new ATOM 0 HD11 LEU B 17 -8.808 -0.580 7.244 1.00 3.03 H new ATOM 0 HD12 LEU B 17 -8.600 -0.304 5.498 1.00 3.03 H new ATOM 0 HD13 LEU B 17 -7.199 -0.192 6.589 1.00 3.03 H new ATOM 0 HD21 LEU B 17 -8.719 1.227 8.822 1.00 0.93 H new ATOM 0 HD22 LEU B 17 -7.128 1.811 8.279 1.00 0.93 H new ATOM 0 HD23 LEU B 17 -8.522 2.916 8.297 1.00 0.93 H new ATOM 583 N VAL B 18 -7.205 3.701 3.271 1.00 0.53 N ATOM 584 CA VAL B 18 -7.077 4.967 2.560 1.00 0.53 C ATOM 585 C VAL B 18 -7.740 5.003 1.166 1.00 0.35 C ATOM 586 O VAL B 18 -8.237 6.025 0.744 1.00 0.28 O ATOM 587 CB VAL B 18 -5.558 5.270 2.489 1.00 0.52 C ATOM 588 CG1 VAL B 18 -5.269 6.571 1.728 1.00 0.57 C ATOM 589 CG2 VAL B 18 -5.014 5.443 3.925 1.00 0.83 C ATOM 0 H VAL B 18 -6.363 3.142 3.406 1.00 0.53 H new ATOM 0 HA VAL B 18 -7.624 5.736 3.105 1.00 0.53 H new ATOM 0 HB VAL B 18 -5.081 4.440 1.968 1.00 0.52 H new ATOM 0 HG11 VAL B 18 -4.193 6.746 1.702 1.00 0.57 H new ATOM 0 HG12 VAL B 18 -5.648 6.489 0.709 1.00 0.57 H new ATOM 0 HG13 VAL B 18 -5.760 7.404 2.232 1.00 0.57 H new ATOM 0 HG21 VAL B 18 -3.946 5.657 3.886 1.00 0.83 H new ATOM 0 HG22 VAL B 18 -5.532 6.269 4.413 1.00 0.83 H new ATOM 0 HG23 VAL B 18 -5.180 4.526 4.490 1.00 0.83 H new ATOM 599 N CYS B 19 -7.702 3.882 0.495 1.00 0.34 N ATOM 600 CA CYS B 19 -8.309 3.773 -0.883 1.00 0.37 C ATOM 601 C CYS B 19 -8.821 2.374 -1.267 1.00 0.72 C ATOM 602 O CYS B 19 -9.041 2.061 -2.429 1.00 1.13 O ATOM 603 CB CYS B 19 -7.234 4.209 -1.790 1.00 0.42 C ATOM 604 SG CYS B 19 -7.781 4.914 -3.352 1.00 0.92 S ATOM 0 H CYS B 19 -7.273 3.023 0.839 1.00 0.34 H new ATOM 0 HA CYS B 19 -9.211 4.383 -0.936 1.00 0.37 H new ATOM 0 HB2 CYS B 19 -6.622 4.947 -1.272 1.00 0.42 H new ATOM 0 HB3 CYS B 19 -6.591 3.354 -2.002 1.00 0.42 H new ATOM 609 N GLY B 20 -9.001 1.564 -0.269 1.00 0.61 N ATOM 610 CA GLY B 20 -9.492 0.163 -0.474 1.00 0.83 C ATOM 611 C GLY B 20 -10.972 0.193 -0.607 1.00 0.74 C ATOM 612 O GLY B 20 -11.479 -0.307 -1.578 1.00 0.86 O ATOM 0 H GLY B 20 -8.827 1.812 0.705 1.00 0.61 H new ATOM 0 HA2 GLY B 20 -9.041 -0.269 -1.367 1.00 0.83 H new ATOM 0 HA3 GLY B 20 -9.201 -0.467 0.367 1.00 0.83 H new ATOM 616 N GLU B 21 -11.535 0.783 0.405 1.00 0.57 N ATOM 617 CA GLU B 21 -13.003 1.032 0.647 1.00 0.34 C ATOM 618 C GLU B 21 -13.983 0.567 -0.490 1.00 0.69 C ATOM 619 O GLU B 21 -15.007 -0.048 -0.271 1.00 1.49 O ATOM 620 CB GLU B 21 -13.037 2.570 0.935 1.00 0.89 C ATOM 621 CG GLU B 21 -12.921 3.317 -0.467 1.00 2.70 C ATOM 622 CD GLU B 21 -13.015 4.830 -0.478 1.00 3.65 C ATOM 623 OE1 GLU B 21 -13.296 5.416 0.548 1.00 3.33 O ATOM 624 OE2 GLU B 21 -12.794 5.261 -1.598 1.00 4.87 O ATOM 0 H GLU B 21 -10.968 1.149 1.170 1.00 0.57 H new ATOM 0 HA GLU B 21 -13.386 0.422 1.465 1.00 0.34 H new ATOM 0 HB2 GLU B 21 -13.962 2.846 1.442 1.00 0.89 H new ATOM 0 HB3 GLU B 21 -12.216 2.856 1.592 1.00 0.89 H new ATOM 0 HG2 GLU B 21 -11.967 3.039 -0.916 1.00 2.70 H new ATOM 0 HG3 GLU B 21 -13.705 2.929 -1.118 1.00 2.70 H new ATOM 631 N ARG B 22 -13.564 0.914 -1.668 1.00 0.45 N ATOM 632 CA ARG B 22 -14.221 0.652 -2.981 1.00 0.67 C ATOM 633 C ARG B 22 -14.023 -0.808 -3.557 1.00 0.70 C ATOM 634 O ARG B 22 -14.992 -1.374 -4.023 1.00 0.79 O ATOM 635 CB ARG B 22 -13.656 1.865 -3.827 1.00 0.86 C ATOM 636 CG ARG B 22 -12.114 1.895 -3.990 1.00 0.64 C ATOM 637 CD ARG B 22 -11.748 3.339 -4.396 1.00 0.73 C ATOM 638 NE ARG B 22 -10.263 3.326 -4.653 1.00 1.05 N ATOM 639 CZ ARG B 22 -9.745 3.497 -5.796 1.00 1.28 C ATOM 640 NH1 ARG B 22 -10.212 2.811 -6.721 1.00 1.39 N ATOM 641 NH2 ARG B 22 -8.811 4.310 -5.959 1.00 2.20 N ATOM 0 H ARG B 22 -12.691 1.428 -1.782 1.00 0.45 H new ATOM 0 HA ARG B 22 -15.311 0.630 -2.960 1.00 0.67 H new ATOM 0 HB2 ARG B 22 -14.110 1.839 -4.818 1.00 0.86 H new ATOM 0 HB3 ARG B 22 -13.974 2.795 -3.356 1.00 0.86 H new ATOM 0 HG2 ARG B 22 -11.619 1.616 -3.060 1.00 0.64 H new ATOM 0 HG3 ARG B 22 -11.790 1.184 -4.750 1.00 0.64 H new ATOM 0 HD2 ARG B 22 -12.297 3.647 -5.286 1.00 0.73 H new ATOM 0 HD3 ARG B 22 -12.002 4.045 -3.605 1.00 0.73 H new ATOM 0 HE ARG B 22 -9.639 3.171 -3.861 1.00 1.05 H new ATOM 0 HH11 ARG B 22 -10.971 2.155 -6.537 1.00 1.39 H new ATOM 0 HH12 ARG B 22 -9.836 2.904 -7.665 1.00 1.39 H new ATOM 0 HH21 ARG B 22 -8.457 4.845 -5.166 1.00 2.20 H new ATOM 0 HH22 ARG B 22 -8.402 4.438 -6.885 1.00 2.20 H new ATOM 655 N GLY B 23 -12.844 -1.397 -3.556 1.00 0.68 N ATOM 656 CA GLY B 23 -12.658 -2.818 -4.093 1.00 0.74 C ATOM 657 C GLY B 23 -11.898 -3.515 -2.954 1.00 1.13 C ATOM 658 O GLY B 23 -12.448 -4.087 -2.035 1.00 2.13 O ATOM 0 H GLY B 23 -11.990 -0.962 -3.207 1.00 0.68 H new ATOM 0 HA2 GLY B 23 -13.613 -3.302 -4.297 1.00 0.74 H new ATOM 0 HA3 GLY B 23 -12.090 -2.828 -5.023 1.00 0.74 H new ATOM 662 N PHE B 24 -10.621 -3.410 -3.115 1.00 0.45 N ATOM 663 CA PHE B 24 -9.525 -3.913 -2.234 1.00 0.65 C ATOM 664 C PHE B 24 -8.756 -5.281 -2.319 1.00 0.77 C ATOM 665 O PHE B 24 -9.027 -6.276 -1.677 1.00 1.19 O ATOM 666 CB PHE B 24 -9.999 -3.736 -0.749 1.00 1.05 C ATOM 667 CG PHE B 24 -8.625 -3.703 -0.080 1.00 0.95 C ATOM 668 CD1 PHE B 24 -7.729 -2.697 -0.395 1.00 0.48 C ATOM 669 CD2 PHE B 24 -8.250 -4.701 0.768 1.00 1.53 C ATOM 670 CE1 PHE B 24 -6.485 -2.703 0.121 1.00 0.33 C ATOM 671 CE2 PHE B 24 -6.988 -4.709 1.292 1.00 1.61 C ATOM 672 CZ PHE B 24 -6.118 -3.704 0.957 1.00 1.00 C ATOM 0 H PHE B 24 -10.243 -2.931 -3.932 1.00 0.45 H new ATOM 0 HA PHE B 24 -8.734 -3.304 -2.672 1.00 0.65 H new ATOM 0 HB2 PHE B 24 -10.569 -2.820 -0.592 1.00 1.05 H new ATOM 0 HB3 PHE B 24 -10.620 -4.561 -0.401 1.00 1.05 H new ATOM 0 HD1 PHE B 24 -8.029 -1.901 -1.060 1.00 0.48 H new ATOM 0 HD2 PHE B 24 -8.948 -5.484 1.025 1.00 1.53 H new ATOM 0 HE1 PHE B 24 -5.787 -1.918 -0.129 1.00 0.33 H new ATOM 0 HE2 PHE B 24 -6.680 -5.498 1.962 1.00 1.61 H new ATOM 0 HZ PHE B 24 -5.119 -3.710 1.368 1.00 1.00 H new ATOM 682 N TYR B 25 -7.775 -5.203 -3.161 1.00 0.57 N ATOM 683 CA TYR B 25 -6.755 -6.222 -3.560 1.00 0.60 C ATOM 684 C TYR B 25 -5.907 -6.912 -2.447 1.00 0.50 C ATOM 685 O TYR B 25 -4.835 -7.399 -2.743 1.00 0.42 O ATOM 686 CB TYR B 25 -5.854 -5.466 -4.582 1.00 0.96 C ATOM 687 CG TYR B 25 -5.157 -4.148 -4.070 1.00 1.48 C ATOM 688 CD1 TYR B 25 -5.722 -3.243 -3.173 1.00 1.76 C ATOM 689 CD2 TYR B 25 -3.919 -3.806 -4.590 1.00 2.47 C ATOM 690 CE1 TYR B 25 -5.100 -2.066 -2.828 1.00 2.54 C ATOM 691 CE2 TYR B 25 -3.303 -2.614 -4.229 1.00 3.17 C ATOM 692 CZ TYR B 25 -3.903 -1.755 -3.359 1.00 3.08 C ATOM 693 OH TYR B 25 -3.343 -0.546 -3.046 1.00 3.97 O ATOM 0 H TYR B 25 -7.619 -4.332 -3.667 1.00 0.57 H new ATOM 0 HA TYR B 25 -7.284 -7.092 -3.950 1.00 0.60 H new ATOM 0 HB2 TYR B 25 -5.078 -6.151 -4.924 1.00 0.96 H new ATOM 0 HB3 TYR B 25 -6.462 -5.214 -5.451 1.00 0.96 H new ATOM 0 HD1 TYR B 25 -6.681 -3.474 -2.734 1.00 1.76 H new ATOM 0 HD2 TYR B 25 -3.428 -4.473 -5.283 1.00 2.47 H new ATOM 0 HE1 TYR B 25 -5.573 -1.391 -2.130 1.00 2.54 H new ATOM 0 HE2 TYR B 25 -2.337 -2.366 -4.643 1.00 3.17 H new ATOM 0 HH TYR B 25 -4.052 0.101 -2.846 1.00 3.97 H new ATOM 703 N THR B 26 -6.381 -6.953 -1.230 1.00 1.54 N ATOM 704 CA THR B 26 -5.649 -7.592 -0.044 1.00 2.12 C ATOM 705 C THR B 26 -4.206 -8.130 -0.263 1.00 2.08 C ATOM 706 O THR B 26 -3.952 -9.315 -0.149 1.00 2.77 O ATOM 707 CB THR B 26 -6.499 -8.767 0.511 1.00 2.89 C ATOM 708 OG1 THR B 26 -6.654 -9.668 -0.565 1.00 2.73 O ATOM 709 CG2 THR B 26 -7.939 -8.381 0.717 1.00 3.24 C ATOM 0 H THR B 26 -7.286 -6.557 -0.978 1.00 1.54 H new ATOM 0 HA THR B 26 -5.530 -6.751 0.639 1.00 2.12 H new ATOM 0 HB THR B 26 -6.017 -9.116 1.424 1.00 2.89 H new ATOM 0 HG1 THR B 26 -5.780 -10.038 -0.811 1.00 2.73 H new ATOM 0 HG21 THR B 26 -8.493 -9.236 1.106 1.00 3.24 H new ATOM 0 HG22 THR B 26 -7.997 -7.557 1.428 1.00 3.24 H new ATOM 0 HG23 THR B 26 -8.372 -8.071 -0.234 1.00 3.24 H new ATOM 717 N PRO B 27 -3.283 -7.245 -0.567 1.00 1.43 N ATOM 718 CA PRO B 27 -1.936 -7.647 -1.056 1.00 1.16 C ATOM 719 C PRO B 27 -0.758 -7.668 -0.032 1.00 2.22 C ATOM 720 O PRO B 27 -0.832 -7.187 1.078 1.00 3.29 O ATOM 721 CB PRO B 27 -1.793 -6.659 -2.205 1.00 1.03 C ATOM 722 CG PRO B 27 -2.362 -5.329 -1.580 1.00 1.72 C ATOM 723 CD PRO B 27 -3.422 -5.763 -0.532 1.00 1.36 C ATOM 0 HA PRO B 27 -1.870 -8.702 -1.323 1.00 1.16 H new ATOM 0 HB2 PRO B 27 -0.755 -6.549 -2.519 1.00 1.03 H new ATOM 0 HB3 PRO B 27 -2.360 -6.971 -3.082 1.00 1.03 H new ATOM 0 HG2 PRO B 27 -1.568 -4.747 -1.112 1.00 1.72 H new ATOM 0 HG3 PRO B 27 -2.809 -4.698 -2.348 1.00 1.72 H new ATOM 0 HD2 PRO B 27 -3.213 -5.354 0.457 1.00 1.36 H new ATOM 0 HD3 PRO B 27 -4.426 -5.438 -0.805 1.00 1.36 H new ATOM 731 N LYS B 28 0.318 -8.246 -0.483 1.00 1.99 N ATOM 732 CA LYS B 28 1.587 -8.410 0.263 1.00 2.99 C ATOM 733 C LYS B 28 2.599 -8.834 -0.828 1.00 2.14 C ATOM 734 O LYS B 28 2.174 -9.359 -1.844 1.00 1.40 O ATOM 735 CB LYS B 28 1.418 -9.523 1.365 1.00 4.38 C ATOM 736 CG LYS B 28 1.776 -10.959 0.848 1.00 4.26 C ATOM 737 CD LYS B 28 0.796 -11.398 -0.288 1.00 3.07 C ATOM 738 CE LYS B 28 1.371 -12.571 -1.112 1.00 2.91 C ATOM 739 NZ LYS B 28 2.560 -12.061 -1.844 1.00 2.84 N ATOM 0 H LYS B 28 0.363 -8.643 -1.422 1.00 1.99 H new ATOM 0 HA LYS B 28 1.907 -7.511 0.789 1.00 2.99 H new ATOM 0 HB2 LYS B 28 2.053 -9.281 2.217 1.00 4.38 H new ATOM 0 HB3 LYS B 28 0.388 -9.518 1.723 1.00 4.38 H new ATOM 0 HG2 LYS B 28 2.801 -10.972 0.476 1.00 4.26 H new ATOM 0 HG3 LYS B 28 1.727 -11.670 1.672 1.00 4.26 H new ATOM 0 HD2 LYS B 28 -0.159 -11.692 0.148 1.00 3.07 H new ATOM 0 HD3 LYS B 28 0.599 -10.552 -0.946 1.00 3.07 H new ATOM 0 HE2 LYS B 28 1.648 -13.399 -0.459 1.00 2.91 H new ATOM 0 HE3 LYS B 28 0.625 -12.952 -1.810 1.00 2.91 H new ATOM 0 HZ1 LYS B 28 2.650 -12.561 -2.752 1.00 2.84 H new ATOM 0 HZ2 LYS B 28 2.449 -11.042 -2.019 1.00 2.84 H new ATOM 0 HZ3 LYS B 28 3.415 -12.223 -1.274 1.00 2.84 H new ATOM 753 N THR B 29 3.859 -8.624 -0.643 1.00 2.43 N ATOM 754 CA THR B 29 4.845 -9.040 -1.693 1.00 1.59 C ATOM 755 C THR B 29 4.738 -10.569 -1.873 1.00 1.97 C ATOM 756 O THR B 29 4.581 -11.002 -2.996 1.00 1.62 O ATOM 757 CB THR B 29 6.308 -8.625 -1.281 1.00 1.96 C ATOM 758 OG1 THR B 29 7.078 -8.977 -2.416 1.00 2.04 O ATOM 759 CG2 THR B 29 6.995 -9.492 -0.268 1.00 2.00 C ATOM 760 OXT THR B 29 4.786 -11.280 -0.886 1.00 3.01 O ATOM 0 H THR B 29 4.262 -8.184 0.184 1.00 2.43 H new ATOM 0 HA THR B 29 4.620 -8.539 -2.635 1.00 1.59 H new ATOM 0 HB THR B 29 6.239 -7.600 -0.916 1.00 1.96 H new ATOM 0 HG1 THR B 29 8.018 -8.753 -2.256 1.00 2.04 H new ATOM 0 HG21 THR B 29 7.993 -9.100 -0.071 1.00 2.00 H new ATOM 0 HG22 THR B 29 6.418 -9.498 0.657 1.00 2.00 H new ATOM 0 HG23 THR B 29 7.074 -10.509 -0.653 1.00 2.00 H new