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 14 TYR OH : rot 165:sc= 0.753 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.203 K(o=0.96,f=-8.7!) USER MOD Set 2.1: A 12 SER OG : rot 170:sc= -0.45 USER MOD Set 2.2: B 3 ASN : amide:sc= -1.18! C(o=-1.6!,f=-5.6!) USER MOD Single : A 5 GLN : amide:sc= -0.474 X(o=-0.47,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -76:sc= 0.59 USER MOD Single : A 18 ASN : amide:sc= -0.171 X(o=-0.17,f=-0.071) USER MOD Single : A 19 TYR OH : rot -144:sc= 0.00648 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0365 F(o=-0.63,f=-0.037) USER MOD Single : B 1 PHE N :NH3+ 160:sc= 0.525 (180deg=0.246) USER MOD Single : B 4 GLN : amide:sc= -6.13! C(o=-6.1!,f=-6.2!) USER MOD Single : B 5 HIS : no HE2:sc= -2.32! C(o=-2.3!,f=-6.7!) USER MOD Single : B 10 HIS : no HE2:sc= -0.143 K(o=-0.14,f=-3.3!) USER MOD Single : B 16 TYR OH : rot 30:sc= 0.999 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -1.409 -4.261 0.894 1.00 2.88 N ATOM 9 CA ILE A 2 -0.491 -4.200 -0.302 1.00 1.33 C ATOM 10 C ILE A 2 0.727 -5.074 -0.071 1.00 1.06 C ATOM 11 O ILE A 2 1.599 -5.137 -0.902 1.00 1.03 O ATOM 12 CB ILE A 2 -0.110 -2.687 -0.543 1.00 0.96 C ATOM 13 CG1 ILE A 2 -1.212 -1.781 -0.005 1.00 1.49 C ATOM 14 CG2 ILE A 2 -0.149 -2.446 -2.060 1.00 1.83 C ATOM 15 CD1 ILE A 2 -1.022 -1.485 1.489 1.00 1.31 C ATOM 0 HA ILE A 2 -0.983 -4.585 -1.195 1.00 1.33 H new ATOM 0 HB ILE A 2 0.853 -2.485 -0.074 1.00 0.96 H new ATOM 0 HG12 ILE A 2 -1.219 -0.845 -0.564 1.00 1.49 H new ATOM 0 HG13 ILE A 2 -2.181 -2.254 -0.162 1.00 1.49 H new ATOM 0 HG21 ILE A 2 0.109 -1.408 -2.270 1.00 1.83 H new ATOM 0 HG22 ILE A 2 0.567 -3.105 -2.552 1.00 1.83 H new ATOM 0 HG23 ILE A 2 -1.151 -2.654 -2.436 1.00 1.83 H new ATOM 0 HD11 ILE A 2 -1.826 -0.837 1.837 1.00 1.31 H new ATOM 0 HD12 ILE A 2 -1.041 -2.419 2.050 1.00 1.31 H new ATOM 0 HD13 ILE A 2 -0.064 -0.989 1.643 1.00 1.31 H new ATOM 27 N VAL A 3 0.711 -5.726 1.058 1.00 1.27 N ATOM 28 CA VAL A 3 1.795 -6.660 1.530 1.00 1.04 C ATOM 29 C VAL A 3 2.962 -6.883 0.553 1.00 0.98 C ATOM 30 O VAL A 3 3.734 -5.968 0.348 1.00 1.02 O ATOM 31 CB VAL A 3 1.059 -8.013 1.900 1.00 0.98 C ATOM 32 CG1 VAL A 3 0.012 -7.761 3.002 1.00 1.36 C ATOM 33 CG2 VAL A 3 0.219 -8.533 0.698 1.00 0.79 C ATOM 0 H VAL A 3 -0.060 -5.647 1.721 1.00 1.27 H new ATOM 0 HA VAL A 3 2.302 -6.208 2.382 1.00 1.04 H new ATOM 0 HB VAL A 3 1.836 -8.716 2.199 1.00 0.98 H new ATOM 0 HG11 VAL A 3 -0.488 -8.697 3.249 1.00 1.36 H new ATOM 0 HG12 VAL A 3 0.506 -7.368 3.890 1.00 1.36 H new ATOM 0 HG13 VAL A 3 -0.724 -7.039 2.647 1.00 1.36 H new ATOM 0 HG21 VAL A 3 -0.277 -9.463 0.976 1.00 0.79 H new ATOM 0 HG22 VAL A 3 -0.530 -7.789 0.429 1.00 0.79 H new ATOM 0 HG23 VAL A 3 0.875 -8.712 -0.154 1.00 0.79 H new ATOM 43 N GLU A 4 3.080 -8.064 0.008 1.00 1.00 N ATOM 44 CA GLU A 4 4.170 -8.393 -0.972 1.00 1.00 C ATOM 45 C GLU A 4 4.459 -7.102 -1.814 1.00 1.20 C ATOM 46 O GLU A 4 5.491 -6.479 -1.713 1.00 1.37 O ATOM 47 CB GLU A 4 3.602 -9.597 -1.769 1.00 1.29 C ATOM 48 CG GLU A 4 4.696 -10.235 -2.674 1.00 0.63 C ATOM 49 CD GLU A 4 5.286 -9.251 -3.654 1.00 2.50 C ATOM 50 OE1 GLU A 4 4.503 -8.680 -4.384 1.00 3.06 O ATOM 51 OE2 GLU A 4 6.490 -9.138 -3.590 1.00 3.65 O ATOM 0 H GLU A 4 2.449 -8.841 0.204 1.00 1.00 H new ATOM 0 HA GLU A 4 5.134 -8.676 -0.549 1.00 1.00 H new ATOM 0 HB2 GLU A 4 3.216 -10.346 -1.077 1.00 1.29 H new ATOM 0 HB3 GLU A 4 2.764 -9.268 -2.383 1.00 1.29 H new ATOM 0 HG2 GLU A 4 5.491 -10.638 -2.047 1.00 0.63 H new ATOM 0 HG3 GLU A 4 4.266 -11.073 -3.222 1.00 0.63 H new ATOM 58 N GLN A 5 3.522 -6.724 -2.620 1.00 1.55 N ATOM 59 CA GLN A 5 3.634 -5.498 -3.485 1.00 1.78 C ATOM 60 C GLN A 5 4.320 -4.277 -2.830 1.00 1.45 C ATOM 61 O GLN A 5 5.210 -3.704 -3.412 1.00 1.49 O ATOM 62 CB GLN A 5 2.186 -5.037 -3.944 1.00 2.14 C ATOM 63 CG GLN A 5 1.082 -6.162 -3.873 1.00 2.87 C ATOM 64 CD GLN A 5 -0.316 -5.664 -4.244 1.00 3.93 C ATOM 65 OE1 GLN A 5 -1.287 -6.384 -4.198 1.00 5.04 O ATOM 66 NE2 GLN A 5 -0.527 -4.452 -4.618 1.00 4.13 N ATOM 0 H GLN A 5 2.641 -7.226 -2.729 1.00 1.55 H new ATOM 0 HA GLN A 5 4.269 -5.808 -4.315 1.00 1.78 H new ATOM 0 HB2 GLN A 5 1.872 -4.199 -3.321 1.00 2.14 H new ATOM 0 HB3 GLN A 5 2.245 -4.669 -4.968 1.00 2.14 H new ATOM 0 HG2 GLN A 5 1.359 -6.976 -4.543 1.00 2.87 H new ATOM 0 HG3 GLN A 5 1.057 -6.574 -2.864 1.00 2.87 H new ATOM 0 HE21 GLN A 5 0.250 -3.794 -4.678 1.00 4.13 H new ATOM 0 HE22 GLN A 5 -1.472 -4.148 -4.855 1.00 4.13 H new ATOM 75 N CYS A 6 3.933 -3.861 -1.657 1.00 1.17 N ATOM 76 CA CYS A 6 4.649 -2.649 -1.090 1.00 0.77 C ATOM 77 C CYS A 6 5.693 -2.867 0.017 1.00 0.50 C ATOM 78 O CYS A 6 6.386 -1.960 0.434 1.00 0.57 O ATOM 79 CB CYS A 6 3.529 -1.735 -0.672 1.00 0.75 C ATOM 80 SG CYS A 6 2.571 -1.067 -2.049 1.00 1.07 S ATOM 0 H CYS A 6 3.196 -4.269 -1.082 1.00 1.17 H new ATOM 0 HA CYS A 6 5.308 -2.240 -1.856 1.00 0.77 H new ATOM 0 HB2 CYS A 6 2.859 -2.280 -0.007 1.00 0.75 H new ATOM 0 HB3 CYS A 6 3.945 -0.907 -0.097 1.00 0.75 H new ATOM 86 N CYS A 7 5.783 -4.080 0.452 1.00 0.37 N ATOM 87 CA CYS A 7 6.751 -4.466 1.520 1.00 0.58 C ATOM 88 C CYS A 7 7.870 -5.260 0.789 1.00 1.08 C ATOM 89 O CYS A 7 9.048 -5.137 1.056 1.00 1.84 O ATOM 90 CB CYS A 7 5.882 -5.253 2.517 1.00 0.55 C ATOM 91 SG CYS A 7 6.637 -5.966 4.002 1.00 0.97 S ATOM 0 H CYS A 7 5.211 -4.851 0.106 1.00 0.37 H new ATOM 0 HA CYS A 7 7.260 -3.678 2.075 1.00 0.58 H new ATOM 0 HB2 CYS A 7 5.082 -4.589 2.845 1.00 0.55 H new ATOM 0 HB3 CYS A 7 5.414 -6.069 1.967 1.00 0.55 H new ATOM 97 N THR A 8 7.436 -6.045 -0.149 1.00 0.98 N ATOM 98 CA THR A 8 8.322 -6.926 -1.013 1.00 1.45 C ATOM 99 C THR A 8 8.451 -6.478 -2.505 1.00 1.84 C ATOM 100 O THR A 8 9.477 -5.928 -2.852 1.00 1.87 O ATOM 101 CB THR A 8 7.763 -8.343 -0.968 1.00 1.36 C ATOM 102 OG1 THR A 8 7.719 -8.670 0.410 1.00 0.72 O ATOM 103 CG2 THR A 8 8.765 -9.340 -1.468 1.00 1.60 C ATOM 0 H THR A 8 6.446 -6.128 -0.378 1.00 0.98 H new ATOM 0 HA THR A 8 9.328 -6.853 -0.600 1.00 1.45 H new ATOM 0 HB THR A 8 6.832 -8.375 -1.533 1.00 1.36 H new ATOM 0 HG1 THR A 8 7.364 -9.577 0.520 1.00 0.72 H new ATOM 0 HG21 THR A 8 8.336 -10.341 -1.423 1.00 1.60 H new ATOM 0 HG22 THR A 8 9.029 -9.104 -2.499 1.00 1.60 H new ATOM 0 HG23 THR A 8 9.659 -9.300 -0.846 1.00 1.60 H new ATOM 111 N SER A 9 7.492 -6.670 -3.380 1.00 2.40 N ATOM 112 CA SER A 9 7.647 -6.220 -4.832 1.00 2.72 C ATOM 113 C SER A 9 7.182 -4.766 -5.092 1.00 2.78 C ATOM 114 O SER A 9 6.401 -4.423 -5.959 1.00 3.85 O ATOM 115 CB SER A 9 6.853 -7.142 -5.758 1.00 2.83 C ATOM 116 OG SER A 9 7.221 -6.659 -7.056 1.00 3.23 O ATOM 0 H SER A 9 6.601 -7.118 -3.166 1.00 2.40 H new ATOM 0 HA SER A 9 8.716 -6.268 -5.037 1.00 2.72 H new ATOM 0 HB2 SER A 9 7.125 -8.189 -5.621 1.00 2.83 H new ATOM 0 HB3 SER A 9 5.779 -7.066 -5.585 1.00 2.83 H new ATOM 0 HG SER A 9 6.750 -5.819 -7.238 1.00 3.23 H new ATOM 122 N ILE A 10 7.757 -3.995 -4.231 1.00 1.78 N ATOM 123 CA ILE A 10 7.642 -2.491 -4.077 1.00 1.50 C ATOM 124 C ILE A 10 6.732 -1.740 -5.094 1.00 1.28 C ATOM 125 O ILE A 10 7.043 -1.465 -6.236 1.00 1.04 O ATOM 126 CB ILE A 10 9.098 -1.923 -4.101 1.00 1.39 C ATOM 127 CG1 ILE A 10 9.856 -2.492 -2.864 1.00 1.88 C ATOM 128 CG2 ILE A 10 9.032 -0.377 -3.950 1.00 1.38 C ATOM 129 CD1 ILE A 10 11.309 -1.966 -2.812 1.00 1.78 C ATOM 0 H ILE A 10 8.387 -4.387 -3.531 1.00 1.78 H new ATOM 0 HA ILE A 10 7.124 -2.312 -3.135 1.00 1.50 H new ATOM 0 HB ILE A 10 9.598 -2.196 -5.030 1.00 1.39 H new ATOM 0 HG12 ILE A 10 9.331 -2.211 -1.951 1.00 1.88 H new ATOM 0 HG13 ILE A 10 9.861 -3.581 -2.906 1.00 1.88 H new ATOM 0 HG21 ILE A 10 10.042 0.033 -3.965 1.00 1.38 H new ATOM 0 HG22 ILE A 10 8.456 0.045 -4.774 1.00 1.38 H new ATOM 0 HG23 ILE A 10 8.552 -0.124 -3.005 1.00 1.38 H new ATOM 0 HD11 ILE A 10 11.814 -2.379 -1.939 1.00 1.78 H new ATOM 0 HD12 ILE A 10 11.838 -2.270 -3.715 1.00 1.78 H new ATOM 0 HD13 ILE A 10 11.300 -0.878 -2.745 1.00 1.78 H new ATOM 141 N CYS A 11 5.595 -1.421 -4.558 1.00 1.43 N ATOM 142 CA CYS A 11 4.494 -0.711 -5.239 1.00 1.33 C ATOM 143 C CYS A 11 4.328 0.770 -4.806 1.00 1.16 C ATOM 144 O CYS A 11 4.044 1.096 -3.674 1.00 1.35 O ATOM 145 CB CYS A 11 3.219 -1.556 -4.949 1.00 1.54 C ATOM 146 SG CYS A 11 1.848 -0.813 -4.029 1.00 2.01 S ATOM 0 H CYS A 11 5.373 -1.648 -3.589 1.00 1.43 H new ATOM 0 HA CYS A 11 4.702 -0.631 -6.306 1.00 1.33 H new ATOM 0 HB2 CYS A 11 2.825 -1.892 -5.908 1.00 1.54 H new ATOM 0 HB3 CYS A 11 3.534 -2.446 -4.404 1.00 1.54 H new ATOM 152 N SER A 12 4.539 1.607 -5.771 1.00 1.00 N ATOM 153 CA SER A 12 4.434 3.124 -5.648 1.00 0.91 C ATOM 154 C SER A 12 3.227 3.657 -4.864 1.00 0.54 C ATOM 155 O SER A 12 2.244 2.970 -4.732 1.00 1.10 O ATOM 156 CB SER A 12 4.412 3.730 -7.069 1.00 1.79 C ATOM 157 OG SER A 12 3.934 5.072 -6.907 1.00 2.39 O ATOM 0 H SER A 12 4.798 1.302 -6.709 1.00 1.00 H new ATOM 0 HA SER A 12 5.304 3.427 -5.066 1.00 0.91 H new ATOM 0 HB2 SER A 12 5.406 3.719 -7.516 1.00 1.79 H new ATOM 0 HB3 SER A 12 3.760 3.158 -7.729 1.00 1.79 H new ATOM 0 HG SER A 12 4.048 5.564 -7.747 1.00 2.39 H new ATOM 163 N LEU A 13 3.272 4.862 -4.360 1.00 0.51 N ATOM 164 CA LEU A 13 2.088 5.394 -3.589 1.00 0.90 C ATOM 165 C LEU A 13 0.814 5.245 -4.405 1.00 1.21 C ATOM 166 O LEU A 13 -0.266 5.049 -3.887 1.00 1.49 O ATOM 167 CB LEU A 13 2.310 6.913 -3.217 1.00 1.51 C ATOM 168 CG LEU A 13 1.997 8.011 -4.296 1.00 0.82 C ATOM 169 CD1 LEU A 13 2.810 7.838 -5.576 1.00 2.47 C ATOM 170 CD2 LEU A 13 0.499 8.194 -4.617 1.00 1.21 C ATOM 0 H LEU A 13 4.063 5.501 -4.442 1.00 0.51 H new ATOM 0 HA LEU A 13 1.990 4.816 -2.670 1.00 0.90 H new ATOM 0 HB2 LEU A 13 1.701 7.130 -2.339 1.00 1.51 H new ATOM 0 HB3 LEU A 13 3.352 7.031 -2.919 1.00 1.51 H new ATOM 0 HG LEU A 13 2.316 8.936 -3.816 1.00 0.82 H new ATOM 0 HD11 LEU A 13 2.549 8.626 -6.282 1.00 2.47 H new ATOM 0 HD12 LEU A 13 3.873 7.897 -5.343 1.00 2.47 H new ATOM 0 HD13 LEU A 13 2.589 6.867 -6.019 1.00 2.47 H new ATOM 0 HD21 LEU A 13 0.381 8.972 -5.371 1.00 1.21 H new ATOM 0 HD22 LEU A 13 0.091 7.257 -4.995 1.00 1.21 H new ATOM 0 HD23 LEU A 13 -0.035 8.483 -3.711 1.00 1.21 H new ATOM 182 N TYR A 14 0.958 5.314 -5.696 1.00 1.22 N ATOM 183 CA TYR A 14 -0.277 5.183 -6.511 1.00 1.78 C ATOM 184 C TYR A 14 -0.594 3.672 -6.545 1.00 1.57 C ATOM 185 O TYR A 14 -1.731 3.253 -6.611 1.00 1.91 O ATOM 186 CB TYR A 14 -0.004 5.783 -7.921 1.00 2.24 C ATOM 187 CG TYR A 14 0.385 4.728 -8.949 1.00 2.30 C ATOM 188 CD1 TYR A 14 -0.572 3.859 -9.429 1.00 3.85 C ATOM 189 CD2 TYR A 14 1.676 4.632 -9.401 1.00 1.74 C ATOM 190 CE1 TYR A 14 -0.229 2.901 -10.358 1.00 5.13 C ATOM 191 CE2 TYR A 14 2.014 3.669 -10.334 1.00 3.13 C ATOM 192 CZ TYR A 14 1.061 2.802 -10.813 1.00 4.85 C ATOM 193 OH TYR A 14 1.388 1.834 -11.733 1.00 6.44 O ATOM 0 H TYR A 14 1.832 5.449 -6.204 1.00 1.22 H new ATOM 0 HA TYR A 14 -1.133 5.722 -6.106 1.00 1.78 H new ATOM 0 HB2 TYR A 14 -0.895 6.308 -8.266 1.00 2.24 H new ATOM 0 HB3 TYR A 14 0.793 6.523 -7.847 1.00 2.24 H new ATOM 0 HD1 TYR A 14 -1.591 3.929 -9.077 1.00 3.85 H new ATOM 0 HD2 TYR A 14 2.430 5.309 -9.028 1.00 1.74 H new ATOM 0 HE1 TYR A 14 -0.982 2.223 -10.731 1.00 5.13 H new ATOM 0 HE2 TYR A 14 3.032 3.598 -10.688 1.00 3.13 H new ATOM 0 HH TYR A 14 2.263 2.037 -12.124 1.00 6.44 H new ATOM 203 N GLN A 15 0.422 2.845 -6.494 1.00 1.11 N ATOM 204 CA GLN A 15 0.120 1.376 -6.521 1.00 0.98 C ATOM 205 C GLN A 15 -0.560 1.050 -5.188 1.00 0.80 C ATOM 206 O GLN A 15 -1.469 0.249 -5.114 1.00 1.12 O ATOM 207 CB GLN A 15 1.476 0.679 -6.811 1.00 1.08 C ATOM 208 CG GLN A 15 1.861 1.182 -8.260 1.00 1.91 C ATOM 209 CD GLN A 15 3.166 0.660 -8.825 1.00 1.95 C ATOM 210 OE1 GLN A 15 4.111 0.385 -8.134 1.00 1.72 O ATOM 211 NE2 GLN A 15 3.304 0.509 -10.088 1.00 2.86 N ATOM 0 H GLN A 15 1.407 3.105 -6.437 1.00 1.11 H new ATOM 0 HA GLN A 15 -0.571 1.028 -7.289 1.00 0.98 H new ATOM 0 HB2 GLN A 15 2.233 0.957 -6.078 1.00 1.08 H new ATOM 0 HB3 GLN A 15 1.382 -0.406 -6.777 1.00 1.08 H new ATOM 0 HG2 GLN A 15 1.057 0.906 -8.943 1.00 1.91 H new ATOM 0 HG3 GLN A 15 1.906 2.271 -8.244 1.00 1.91 H new ATOM 0 HE21 GLN A 15 2.531 0.729 -10.715 1.00 2.86 H new ATOM 0 HE22 GLN A 15 4.187 0.169 -10.467 1.00 2.86 H new ATOM 220 N LEU A 16 -0.088 1.693 -4.164 1.00 0.45 N ATOM 221 CA LEU A 16 -0.640 1.541 -2.783 1.00 0.36 C ATOM 222 C LEU A 16 -2.123 1.728 -3.004 1.00 0.43 C ATOM 223 O LEU A 16 -2.977 0.966 -2.597 1.00 0.36 O ATOM 224 CB LEU A 16 -0.162 2.680 -1.788 1.00 0.48 C ATOM 225 CG LEU A 16 1.010 2.292 -0.898 1.00 0.65 C ATOM 226 CD1 LEU A 16 0.671 1.070 -0.061 1.00 1.59 C ATOM 227 CD2 LEU A 16 2.198 1.969 -1.750 1.00 1.25 C ATOM 0 H LEU A 16 0.692 2.347 -4.225 1.00 0.45 H new ATOM 0 HA LEU A 16 -0.328 0.595 -2.339 1.00 0.36 H new ATOM 0 HB2 LEU A 16 0.116 3.559 -2.369 1.00 0.48 H new ATOM 0 HB3 LEU A 16 -1.002 2.968 -1.156 1.00 0.48 H new ATOM 0 HG LEU A 16 1.229 3.131 -0.237 1.00 0.65 H new ATOM 0 HD11 LEU A 16 1.523 0.811 0.567 1.00 1.59 H new ATOM 0 HD12 LEU A 16 -0.191 1.288 0.569 1.00 1.59 H new ATOM 0 HD13 LEU A 16 0.437 0.232 -0.718 1.00 1.59 H new ATOM 0 HD21 LEU A 16 3.038 1.691 -1.113 1.00 1.25 H new ATOM 0 HD22 LEU A 16 1.955 1.139 -2.413 1.00 1.25 H new ATOM 0 HD23 LEU A 16 2.467 2.842 -2.345 1.00 1.25 H new ATOM 239 N GLU A 17 -2.379 2.801 -3.691 1.00 0.62 N ATOM 240 CA GLU A 17 -3.795 3.087 -3.972 1.00 0.72 C ATOM 241 C GLU A 17 -4.489 2.004 -4.790 1.00 0.48 C ATOM 242 O GLU A 17 -5.546 1.574 -4.384 1.00 0.50 O ATOM 243 CB GLU A 17 -3.946 4.373 -4.706 1.00 1.12 C ATOM 244 CG GLU A 17 -5.341 4.758 -4.179 1.00 3.10 C ATOM 245 CD GLU A 17 -6.026 5.799 -5.029 1.00 3.53 C ATOM 246 OE1 GLU A 17 -5.593 6.923 -4.955 1.00 3.75 O ATOM 247 OE2 GLU A 17 -6.948 5.385 -5.692 1.00 3.91 O ATOM 0 H GLU A 17 -1.696 3.465 -4.055 1.00 0.62 H new ATOM 0 HA GLU A 17 -4.269 3.135 -2.992 1.00 0.72 H new ATOM 0 HB2 GLU A 17 -3.178 5.102 -4.449 1.00 1.12 H new ATOM 0 HB3 GLU A 17 -3.919 4.250 -5.789 1.00 1.12 H new ATOM 0 HG2 GLU A 17 -5.965 3.866 -4.134 1.00 3.10 H new ATOM 0 HG3 GLU A 17 -5.247 5.133 -3.160 1.00 3.10 H new ATOM 254 N ASN A 18 -3.910 1.596 -5.888 1.00 0.57 N ATOM 255 CA ASN A 18 -4.491 0.516 -6.784 1.00 0.77 C ATOM 256 C ASN A 18 -5.216 -0.564 -5.917 1.00 0.69 C ATOM 257 O ASN A 18 -6.129 -1.225 -6.368 1.00 0.86 O ATOM 258 CB ASN A 18 -3.289 -0.021 -7.616 1.00 0.90 C ATOM 259 CG ASN A 18 -3.700 -1.009 -8.689 1.00 1.16 C ATOM 260 OD1 ASN A 18 -2.892 -1.441 -9.474 1.00 1.46 O ATOM 261 ND2 ASN A 18 -4.907 -1.429 -8.817 1.00 1.30 N ATOM 0 H ASN A 18 -3.024 1.974 -6.224 1.00 0.57 H new ATOM 0 HA ASN A 18 -5.261 0.878 -7.465 1.00 0.77 H new ATOM 0 HB2 ASN A 18 -2.774 0.819 -8.082 1.00 0.90 H new ATOM 0 HB3 ASN A 18 -2.576 -0.499 -6.945 1.00 0.90 H new ATOM 0 HD21 ASN A 18 -5.140 -2.094 -9.554 1.00 1.30 H new ATOM 0 HD22 ASN A 18 -5.632 -1.098 -8.181 1.00 1.30 H new ATOM 268 N TYR A 19 -4.755 -0.717 -4.703 1.00 0.45 N ATOM 269 CA TYR A 19 -5.375 -1.688 -3.755 1.00 0.50 C ATOM 270 C TYR A 19 -6.246 -0.836 -2.718 1.00 0.41 C ATOM 271 O TYR A 19 -7.379 -1.149 -2.407 1.00 0.77 O ATOM 272 CB TYR A 19 -4.210 -2.503 -3.038 1.00 0.47 C ATOM 273 CG TYR A 19 -4.559 -2.463 -1.563 1.00 1.95 C ATOM 274 CD1 TYR A 19 -4.113 -1.422 -0.800 1.00 3.00 C ATOM 275 CD2 TYR A 19 -5.353 -3.413 -0.996 1.00 3.29 C ATOM 276 CE1 TYR A 19 -4.456 -1.319 0.515 1.00 4.93 C ATOM 277 CE2 TYR A 19 -5.696 -3.306 0.329 1.00 5.20 C ATOM 278 CZ TYR A 19 -5.255 -2.263 1.097 1.00 5.96 C ATOM 279 OH TYR A 19 -5.608 -2.175 2.422 1.00 7.95 O ATOM 0 H TYR A 19 -3.962 -0.201 -4.323 1.00 0.45 H new ATOM 0 HA TYR A 19 -6.023 -2.410 -4.253 1.00 0.50 H new ATOM 0 HB2 TYR A 19 -4.161 -3.528 -3.405 1.00 0.47 H new ATOM 0 HB3 TYR A 19 -3.237 -2.050 -3.226 1.00 0.47 H new ATOM 0 HD1 TYR A 19 -3.479 -0.669 -1.245 1.00 3.00 H new ATOM 0 HD2 TYR A 19 -5.710 -4.245 -1.585 1.00 3.29 H new ATOM 0 HE1 TYR A 19 -4.094 -0.487 1.101 1.00 4.93 H new ATOM 0 HE2 TYR A 19 -6.327 -4.061 0.774 1.00 5.20 H new ATOM 0 HH TYR A 19 -5.641 -3.073 2.812 1.00 7.95 H new ATOM 289 N CYS A 20 -5.678 0.220 -2.191 1.00 0.07 N ATOM 290 CA CYS A 20 -6.371 1.113 -1.198 1.00 0.31 C ATOM 291 C CYS A 20 -7.687 1.779 -1.667 1.00 0.69 C ATOM 292 O CYS A 20 -8.699 1.680 -1.005 1.00 2.05 O ATOM 293 CB CYS A 20 -5.310 2.129 -0.753 1.00 0.22 C ATOM 294 SG CYS A 20 -5.693 2.683 0.918 1.00 1.14 S ATOM 0 H CYS A 20 -4.727 0.514 -2.414 1.00 0.07 H new ATOM 0 HA CYS A 20 -6.740 0.502 -0.374 1.00 0.31 H new ATOM 0 HB2 CYS A 20 -4.319 1.676 -0.782 1.00 0.22 H new ATOM 0 HB3 CYS A 20 -5.292 2.978 -1.436 1.00 0.22 H new ATOM 300 N ASN A 21 -7.539 2.402 -2.788 1.00 0.72 N ATOM 301 CA ASN A 21 -8.542 3.187 -3.615 1.00 0.85 C ATOM 302 C ASN A 21 -10.052 3.076 -3.292 1.00 0.23 C ATOM 303 O ASN A 21 -10.518 2.048 -2.837 1.00 1.02 O ATOM 304 CB ASN A 21 -8.303 2.794 -5.102 1.00 1.61 C ATOM 305 CG ASN A 21 -8.551 1.336 -5.404 1.00 1.58 C ATOM 306 OD1 ASN A 21 -8.932 0.506 -4.504 1.00 2.99 O flip ATOM 307 ND2 ASN A 21 -8.401 0.895 -6.515 1.00 0.73 N flip ATOM 0 H ASN A 21 -6.626 2.405 -3.243 1.00 0.72 H new ATOM 0 HA ASN A 21 -8.342 4.229 -3.365 1.00 0.85 H new ATOM 0 HB2 ASN A 21 -8.951 3.400 -5.735 1.00 1.61 H new ATOM 0 HB3 ASN A 21 -7.275 3.039 -5.370 1.00 1.61 H new ATOM 0 HD21 ASN A 21 -8.099 1.509 -7.271 1.00 0.73 H new ATOM 0 HD22 ASN A 21 -8.576 -0.093 -6.700 1.00 0.73 H new ATOM 315 N PHE B 1 8.515 10.573 0.730 1.00 6.03 N ATOM 316 CA PHE B 1 7.739 9.604 -0.111 1.00 4.29 C ATOM 317 C PHE B 1 8.503 8.276 -0.373 1.00 3.58 C ATOM 318 O PHE B 1 8.559 7.769 -1.474 1.00 2.77 O ATOM 319 CB PHE B 1 7.401 10.338 -1.438 1.00 3.63 C ATOM 320 CG PHE B 1 6.594 11.610 -1.149 1.00 4.07 C ATOM 321 CD1 PHE B 1 5.311 11.538 -0.650 1.00 4.41 C ATOM 322 CD2 PHE B 1 7.151 12.849 -1.384 1.00 4.59 C ATOM 323 CE1 PHE B 1 4.594 12.686 -0.386 1.00 5.01 C ATOM 324 CE2 PHE B 1 6.439 14.000 -1.122 1.00 5.04 C ATOM 325 CZ PHE B 1 5.159 13.920 -0.624 1.00 5.16 C ATOM 0 H1 PHE B 1 8.134 11.531 0.596 1.00 6.03 H new ATOM 0 H2 PHE B 1 8.435 10.305 1.732 1.00 6.03 H new ATOM 0 H3 PHE B 1 9.515 10.555 0.446 1.00 6.03 H new ATOM 0 HA PHE B 1 6.834 9.302 0.417 1.00 4.29 H new ATOM 0 HB2 PHE B 1 8.320 10.594 -1.965 1.00 3.63 H new ATOM 0 HB3 PHE B 1 6.831 9.678 -2.092 1.00 3.63 H new ATOM 0 HD1 PHE B 1 4.863 10.573 -0.464 1.00 4.41 H new ATOM 0 HD2 PHE B 1 8.155 12.919 -1.777 1.00 4.59 H new ATOM 0 HE1 PHE B 1 3.590 12.618 0.007 1.00 5.01 H new ATOM 0 HE2 PHE B 1 6.886 14.965 -1.308 1.00 5.04 H new ATOM 0 HZ PHE B 1 4.599 14.821 -0.420 1.00 5.16 H new ATOM 335 N VAL B 2 9.081 7.729 0.654 1.00 3.99 N ATOM 336 CA VAL B 2 9.858 6.441 0.569 1.00 3.42 C ATOM 337 C VAL B 2 9.214 5.187 -0.118 1.00 2.05 C ATOM 338 O VAL B 2 8.882 4.188 0.493 1.00 2.63 O ATOM 339 CB VAL B 2 10.287 6.057 1.998 1.00 4.76 C ATOM 340 CG1 VAL B 2 11.258 7.107 2.567 1.00 5.66 C ATOM 341 CG2 VAL B 2 9.083 5.971 2.960 1.00 5.63 C ATOM 0 H VAL B 2 9.052 8.130 1.591 1.00 3.99 H new ATOM 0 HA VAL B 2 10.671 6.684 -0.116 1.00 3.42 H new ATOM 0 HB VAL B 2 10.764 5.080 1.925 1.00 4.76 H new ATOM 0 HG11 VAL B 2 11.552 6.821 3.577 1.00 5.66 H new ATOM 0 HG12 VAL B 2 12.144 7.164 1.934 1.00 5.66 H new ATOM 0 HG13 VAL B 2 10.767 8.080 2.593 1.00 5.66 H new ATOM 0 HG21 VAL B 2 9.432 5.698 3.956 1.00 5.63 H new ATOM 0 HG22 VAL B 2 8.582 6.938 3.004 1.00 5.63 H new ATOM 0 HG23 VAL B 2 8.383 5.216 2.601 1.00 5.63 H new ATOM 351 N ASN B 3 9.065 5.253 -1.404 1.00 0.93 N ATOM 352 CA ASN B 3 8.456 4.112 -2.189 1.00 1.32 C ATOM 353 C ASN B 3 9.421 2.900 -2.366 1.00 1.42 C ATOM 354 O ASN B 3 9.857 2.572 -3.449 1.00 2.71 O ATOM 355 CB ASN B 3 8.005 4.676 -3.587 1.00 2.40 C ATOM 356 CG ASN B 3 6.794 5.584 -3.487 1.00 2.58 C ATOM 357 OD1 ASN B 3 5.957 5.651 -4.357 1.00 3.53 O ATOM 358 ND2 ASN B 3 6.602 6.330 -2.467 1.00 2.18 N ATOM 0 H ASN B 3 9.339 6.056 -1.970 1.00 0.93 H new ATOM 0 HA ASN B 3 7.605 3.724 -1.629 1.00 1.32 H new ATOM 0 HB2 ASN B 3 8.831 5.227 -4.036 1.00 2.40 H new ATOM 0 HB3 ASN B 3 7.777 3.844 -4.254 1.00 2.40 H new ATOM 0 HD21 ASN B 3 5.781 6.933 -2.424 1.00 2.18 H new ATOM 0 HD22 ASN B 3 7.270 6.322 -1.696 1.00 2.18 H new ATOM 365 N GLN B 4 9.721 2.281 -1.259 1.00 0.42 N ATOM 366 CA GLN B 4 10.633 1.087 -1.210 1.00 1.13 C ATOM 367 C GLN B 4 9.996 -0.132 -0.424 1.00 1.10 C ATOM 368 O GLN B 4 8.858 -0.466 -0.668 1.00 0.90 O ATOM 369 CB GLN B 4 11.994 1.634 -0.600 1.00 1.58 C ATOM 370 CG GLN B 4 11.762 2.450 0.721 1.00 1.93 C ATOM 371 CD GLN B 4 11.085 1.569 1.729 1.00 3.41 C ATOM 372 OE1 GLN B 4 11.704 0.779 2.393 1.00 4.33 O ATOM 373 NE2 GLN B 4 9.815 1.641 1.874 1.00 4.16 N ATOM 0 H GLN B 4 9.360 2.560 -0.347 1.00 0.42 H new ATOM 0 HA GLN B 4 10.810 0.658 -2.196 1.00 1.13 H new ATOM 0 HB2 GLN B 4 12.662 0.797 -0.396 1.00 1.58 H new ATOM 0 HB3 GLN B 4 12.492 2.267 -1.334 1.00 1.58 H new ATOM 0 HG2 GLN B 4 12.714 2.809 1.114 1.00 1.93 H new ATOM 0 HG3 GLN B 4 11.150 3.329 0.518 1.00 1.93 H new ATOM 0 HE21 GLN B 4 9.275 2.305 1.319 1.00 4.16 H new ATOM 0 HE22 GLN B 4 9.343 1.034 2.544 1.00 4.16 H new ATOM 382 N HIS B 5 10.691 -0.757 0.489 1.00 1.36 N ATOM 383 CA HIS B 5 10.155 -1.927 1.283 1.00 1.35 C ATOM 384 C HIS B 5 9.397 -1.505 2.585 1.00 1.15 C ATOM 385 O HIS B 5 9.931 -1.537 3.677 1.00 1.10 O ATOM 386 CB HIS B 5 11.364 -2.847 1.646 1.00 1.54 C ATOM 387 CG HIS B 5 11.946 -3.502 0.409 1.00 1.73 C ATOM 388 ND1 HIS B 5 11.293 -4.336 -0.309 1.00 2.01 N ATOM 389 CD2 HIS B 5 13.169 -3.396 -0.215 1.00 1.90 C ATOM 390 CE1 HIS B 5 12.020 -4.732 -1.308 1.00 2.19 C ATOM 391 NE2 HIS B 5 13.202 -4.167 -1.285 1.00 2.03 N ATOM 0 H HIS B 5 11.648 -0.501 0.733 1.00 1.36 H new ATOM 0 HA HIS B 5 9.420 -2.446 0.667 1.00 1.35 H new ATOM 0 HB2 HIS B 5 12.134 -2.259 2.146 1.00 1.54 H new ATOM 0 HB3 HIS B 5 11.042 -3.615 2.350 1.00 1.54 H new ATOM 0 HD1 HIS B 5 10.339 -4.645 -0.123 1.00 2.01 H new ATOM 0 HD2 HIS B 5 13.983 -2.772 0.123 1.00 1.90 H new ATOM 0 HE1 HIS B 5 11.694 -5.435 -2.060 1.00 2.19 H new ATOM 399 N LEU B 6 8.153 -1.120 2.467 1.00 1.03 N ATOM 400 CA LEU B 6 7.371 -0.699 3.690 1.00 0.91 C ATOM 401 C LEU B 6 6.327 -1.777 4.111 1.00 0.61 C ATOM 402 O LEU B 6 5.520 -2.246 3.333 1.00 0.49 O ATOM 403 CB LEU B 6 6.662 0.689 3.399 1.00 0.95 C ATOM 404 CG LEU B 6 5.794 0.721 2.123 1.00 1.56 C ATOM 405 CD1 LEU B 6 4.808 1.883 2.276 1.00 1.44 C ATOM 406 CD2 LEU B 6 6.666 1.141 0.937 1.00 2.20 C ATOM 0 H LEU B 6 7.639 -1.076 1.587 1.00 1.03 H new ATOM 0 HA LEU B 6 8.064 -0.590 4.525 1.00 0.91 H new ATOM 0 HB2 LEU B 6 6.036 0.947 4.253 1.00 0.95 H new ATOM 0 HB3 LEU B 6 7.427 1.462 3.320 1.00 0.95 H new ATOM 0 HG LEU B 6 5.325 -0.252 1.977 1.00 1.56 H new ATOM 0 HD11 LEU B 6 4.173 1.941 1.392 1.00 1.44 H new ATOM 0 HD12 LEU B 6 4.188 1.720 3.158 1.00 1.44 H new ATOM 0 HD13 LEU B 6 5.360 2.816 2.388 1.00 1.44 H new ATOM 0 HD21 LEU B 6 6.060 1.166 0.031 1.00 2.20 H new ATOM 0 HD22 LEU B 6 7.081 2.131 1.123 1.00 2.20 H new ATOM 0 HD23 LEU B 6 7.478 0.425 0.811 1.00 2.20 H new ATOM 418 N CYS B 7 6.366 -2.151 5.364 1.00 0.57 N ATOM 419 CA CYS B 7 5.414 -3.196 5.891 1.00 0.40 C ATOM 420 C CYS B 7 4.364 -2.707 6.933 1.00 0.81 C ATOM 421 O CYS B 7 4.279 -1.541 7.241 1.00 1.82 O ATOM 422 CB CYS B 7 6.317 -4.326 6.452 1.00 0.29 C ATOM 423 SG CYS B 7 5.858 -6.016 5.994 1.00 0.39 S ATOM 0 H CYS B 7 7.018 -1.780 6.055 1.00 0.57 H new ATOM 0 HA CYS B 7 4.770 -3.528 5.077 1.00 0.40 H new ATOM 0 HB2 CYS B 7 7.339 -4.146 6.118 1.00 0.29 H new ATOM 0 HB3 CYS B 7 6.320 -4.254 7.540 1.00 0.29 H new ATOM 429 N GLY B 8 3.603 -3.635 7.449 1.00 0.23 N ATOM 430 CA GLY B 8 2.506 -3.396 8.468 1.00 0.45 C ATOM 431 C GLY B 8 1.980 -1.982 8.671 1.00 0.52 C ATOM 432 O GLY B 8 1.218 -1.443 7.896 1.00 0.44 O ATOM 0 H GLY B 8 3.697 -4.618 7.194 1.00 0.23 H new ATOM 0 HA2 GLY B 8 1.659 -4.025 8.193 1.00 0.45 H new ATOM 0 HA3 GLY B 8 2.869 -3.753 9.432 1.00 0.45 H new ATOM 436 N ASP B 9 2.433 -1.434 9.733 1.00 0.71 N ATOM 437 CA ASP B 9 2.069 -0.054 10.163 1.00 0.86 C ATOM 438 C ASP B 9 2.468 0.988 9.076 1.00 0.83 C ATOM 439 O ASP B 9 1.657 1.702 8.519 1.00 0.81 O ATOM 440 CB ASP B 9 2.803 0.108 11.531 1.00 1.00 C ATOM 441 CG ASP B 9 4.250 -0.344 11.406 1.00 1.56 C ATOM 442 OD1 ASP B 9 4.443 -1.541 11.490 1.00 1.52 O ATOM 443 OD2 ASP B 9 5.062 0.532 11.215 1.00 2.35 O ATOM 0 H ASP B 9 3.080 -1.902 10.368 1.00 0.71 H new ATOM 0 HA ASP B 9 0.999 0.115 10.284 1.00 0.86 H new ATOM 0 HB2 ASP B 9 2.766 1.149 11.851 1.00 1.00 H new ATOM 0 HB3 ASP B 9 2.296 -0.479 12.296 1.00 1.00 H new ATOM 448 N HIS B 10 3.727 1.026 8.795 1.00 0.83 N ATOM 449 CA HIS B 10 4.273 1.976 7.763 1.00 0.83 C ATOM 450 C HIS B 10 3.532 1.780 6.405 1.00 0.64 C ATOM 451 O HIS B 10 3.372 2.648 5.567 1.00 0.63 O ATOM 452 CB HIS B 10 5.761 1.658 7.739 1.00 0.86 C ATOM 453 CG HIS B 10 6.525 2.558 6.776 1.00 1.28 C ATOM 454 ND1 HIS B 10 6.292 3.807 6.572 1.00 1.43 N ATOM 455 CD2 HIS B 10 7.592 2.276 5.948 1.00 1.94 C ATOM 456 CE1 HIS B 10 7.129 4.273 5.697 1.00 1.85 C ATOM 457 NE2 HIS B 10 7.958 3.351 5.281 1.00 2.16 N ATOM 0 H HIS B 10 4.429 0.433 9.237 1.00 0.83 H new ATOM 0 HA HIS B 10 4.120 3.033 7.983 1.00 0.83 H new ATOM 0 HB2 HIS B 10 6.171 1.771 8.742 1.00 0.86 H new ATOM 0 HB3 HIS B 10 5.904 0.616 7.451 1.00 0.86 H new ATOM 0 HD1 HIS B 10 5.559 4.349 7.030 1.00 1.43 H new ATOM 0 HD2 HIS B 10 8.062 1.308 5.859 1.00 1.94 H new ATOM 0 HE1 HIS B 10 7.140 5.297 5.354 1.00 1.85 H new ATOM 465 N LEU B 11 3.070 0.578 6.217 1.00 0.61 N ATOM 466 CA LEU B 11 2.330 0.228 4.972 1.00 0.49 C ATOM 467 C LEU B 11 0.901 0.793 5.096 1.00 0.52 C ATOM 468 O LEU B 11 0.435 1.455 4.186 1.00 0.54 O ATOM 469 CB LEU B 11 2.371 -1.313 4.836 1.00 0.39 C ATOM 470 CG LEU B 11 1.645 -1.760 3.565 1.00 0.25 C ATOM 471 CD1 LEU B 11 2.323 -1.120 2.351 1.00 0.35 C ATOM 472 CD2 LEU B 11 1.841 -3.260 3.415 1.00 0.43 C ATOM 0 H LEU B 11 3.174 -0.189 6.882 1.00 0.61 H new ATOM 0 HA LEU B 11 2.769 0.657 4.071 1.00 0.49 H new ATOM 0 HB2 LEU B 11 3.406 -1.654 4.809 1.00 0.39 H new ATOM 0 HB3 LEU B 11 1.906 -1.773 5.708 1.00 0.39 H new ATOM 0 HG LEU B 11 0.593 -1.482 3.627 1.00 0.25 H new ATOM 0 HD11 LEU B 11 1.811 -1.434 1.441 1.00 0.35 H new ATOM 0 HD12 LEU B 11 2.276 -0.035 2.438 1.00 0.35 H new ATOM 0 HD13 LEU B 11 3.365 -1.435 2.308 1.00 0.35 H new ATOM 0 HD21 LEU B 11 1.332 -3.605 2.515 1.00 0.43 H new ATOM 0 HD22 LEU B 11 2.905 -3.482 3.338 1.00 0.43 H new ATOM 0 HD23 LEU B 11 1.426 -3.770 4.284 1.00 0.43 H new ATOM 484 N VAL B 12 0.204 0.542 6.178 1.00 0.60 N ATOM 485 CA VAL B 12 -1.179 1.128 6.269 1.00 0.70 C ATOM 486 C VAL B 12 -1.038 2.658 6.145 1.00 0.86 C ATOM 487 O VAL B 12 -1.763 3.294 5.411 1.00 0.92 O ATOM 488 CB VAL B 12 -1.893 0.797 7.621 1.00 0.86 C ATOM 489 CG1 VAL B 12 -1.037 1.150 8.812 1.00 0.95 C ATOM 490 CG2 VAL B 12 -3.158 1.678 7.694 1.00 1.03 C ATOM 0 H VAL B 12 0.511 -0.018 6.973 1.00 0.60 H new ATOM 0 HA VAL B 12 -1.788 0.698 5.474 1.00 0.70 H new ATOM 0 HB VAL B 12 -2.108 -0.271 7.650 1.00 0.86 H new ATOM 0 HG11 VAL B 12 -1.571 0.904 9.730 1.00 0.95 H new ATOM 0 HG12 VAL B 12 -0.106 0.585 8.771 1.00 0.95 H new ATOM 0 HG13 VAL B 12 -0.815 2.217 8.797 1.00 0.95 H new ATOM 0 HG21 VAL B 12 -3.688 1.478 8.625 1.00 1.03 H new ATOM 0 HG22 VAL B 12 -2.872 2.729 7.658 1.00 1.03 H new ATOM 0 HG23 VAL B 12 -3.809 1.450 6.850 1.00 1.03 H new ATOM 500 N GLU B 13 -0.111 3.207 6.872 1.00 0.96 N ATOM 501 CA GLU B 13 0.178 4.660 6.872 1.00 1.20 C ATOM 502 C GLU B 13 0.108 5.157 5.407 1.00 1.07 C ATOM 503 O GLU B 13 -0.552 6.114 5.042 1.00 0.97 O ATOM 504 CB GLU B 13 1.547 4.710 7.540 1.00 1.33 C ATOM 505 CG GLU B 13 2.067 6.135 7.565 1.00 2.43 C ATOM 506 CD GLU B 13 3.444 6.222 8.216 1.00 3.52 C ATOM 507 OE1 GLU B 13 4.314 5.525 7.721 1.00 4.26 O ATOM 508 OE2 GLU B 13 3.533 6.980 9.159 1.00 3.95 O ATOM 0 H GLU B 13 0.490 2.673 7.500 1.00 0.96 H new ATOM 0 HA GLU B 13 -0.511 5.316 7.404 1.00 1.20 H new ATOM 0 HB2 GLU B 13 1.478 4.323 8.557 1.00 1.33 H new ATOM 0 HB3 GLU B 13 2.246 4.070 7.002 1.00 1.33 H new ATOM 0 HG2 GLU B 13 2.121 6.521 6.547 1.00 2.43 H new ATOM 0 HG3 GLU B 13 1.367 6.768 8.109 1.00 2.43 H new ATOM 515 N ALA B 14 0.798 4.416 4.585 1.00 1.08 N ATOM 516 CA ALA B 14 0.866 4.726 3.139 1.00 1.03 C ATOM 517 C ALA B 14 -0.415 4.417 2.353 1.00 1.10 C ATOM 518 O ALA B 14 -0.906 5.246 1.610 1.00 1.20 O ATOM 519 CB ALA B 14 2.100 3.940 2.630 1.00 1.05 C ATOM 0 H ALA B 14 1.328 3.591 4.867 1.00 1.08 H new ATOM 0 HA ALA B 14 0.964 5.800 2.980 1.00 1.03 H new ATOM 0 HB1 ALA B 14 2.226 4.113 1.561 1.00 1.05 H new ATOM 0 HB2 ALA B 14 2.991 4.278 3.160 1.00 1.05 H new ATOM 0 HB3 ALA B 14 1.953 2.875 2.810 1.00 1.05 H new ATOM 525 N LEU B 15 -0.953 3.243 2.505 1.00 1.05 N ATOM 526 CA LEU B 15 -2.200 2.945 1.744 1.00 1.14 C ATOM 527 C LEU B 15 -3.241 4.002 2.120 1.00 1.16 C ATOM 528 O LEU B 15 -3.904 4.508 1.248 1.00 1.24 O ATOM 529 CB LEU B 15 -2.643 1.496 2.089 1.00 1.15 C ATOM 530 CG LEU B 15 -3.272 1.256 3.473 1.00 1.09 C ATOM 531 CD1 LEU B 15 -4.740 1.579 3.544 1.00 2.07 C ATOM 532 CD2 LEU B 15 -3.169 -0.232 3.841 1.00 2.16 C ATOM 0 H LEU B 15 -0.600 2.496 3.103 1.00 1.05 H new ATOM 0 HA LEU B 15 -2.058 2.991 0.664 1.00 1.14 H new ATOM 0 HB2 LEU B 15 -3.360 1.174 1.333 1.00 1.15 H new ATOM 0 HB3 LEU B 15 -1.772 0.847 1.998 1.00 1.15 H new ATOM 0 HG LEU B 15 -2.722 1.914 4.147 1.00 1.09 H new ATOM 0 HD11 LEU B 15 -5.107 1.383 4.551 1.00 2.07 H new ATOM 0 HD12 LEU B 15 -4.893 2.630 3.300 1.00 2.07 H new ATOM 0 HD13 LEU B 15 -5.284 0.958 2.832 1.00 2.07 H new ATOM 0 HD21 LEU B 15 -3.616 -0.396 4.822 1.00 2.16 H new ATOM 0 HD22 LEU B 15 -3.697 -0.828 3.097 1.00 2.16 H new ATOM 0 HD23 LEU B 15 -2.121 -0.529 3.866 1.00 2.16 H new ATOM 544 N TYR B 16 -3.358 4.333 3.377 1.00 1.09 N ATOM 545 CA TYR B 16 -4.358 5.363 3.794 1.00 1.11 C ATOM 546 C TYR B 16 -3.955 6.690 3.116 1.00 1.32 C ATOM 547 O TYR B 16 -4.785 7.305 2.482 1.00 1.59 O ATOM 548 CB TYR B 16 -4.337 5.476 5.343 1.00 0.91 C ATOM 549 CG TYR B 16 -5.751 5.884 5.788 1.00 0.98 C ATOM 550 CD1 TYR B 16 -6.354 7.028 5.305 1.00 2.24 C ATOM 551 CD2 TYR B 16 -6.449 5.090 6.673 1.00 0.88 C ATOM 552 CE1 TYR B 16 -7.635 7.367 5.698 1.00 3.07 C ATOM 553 CE2 TYR B 16 -7.731 5.437 7.063 1.00 1.73 C ATOM 554 CZ TYR B 16 -8.321 6.574 6.575 1.00 2.75 C ATOM 555 OH TYR B 16 -9.597 6.911 6.957 1.00 3.73 O ATOM 0 H TYR B 16 -2.805 3.935 4.136 1.00 1.09 H new ATOM 0 HA TYR B 16 -5.373 5.101 3.494 1.00 1.11 H new ATOM 0 HB2 TYR B 16 -4.051 4.526 5.794 1.00 0.91 H new ATOM 0 HB3 TYR B 16 -3.604 6.216 5.665 1.00 0.91 H new ATOM 0 HD1 TYR B 16 -5.820 7.664 4.614 1.00 2.24 H new ATOM 0 HD2 TYR B 16 -5.993 4.192 7.064 1.00 0.88 H new ATOM 0 HE1 TYR B 16 -8.096 8.263 5.310 1.00 3.07 H new ATOM 0 HE2 TYR B 16 -8.270 4.808 7.756 1.00 1.73 H new ATOM 0 HH TYR B 16 -10.038 7.399 6.230 1.00 3.73 H new ATOM 565 N LEU B 17 -2.714 7.086 3.285 1.00 1.25 N ATOM 566 CA LEU B 17 -2.190 8.356 2.665 1.00 1.41 C ATOM 567 C LEU B 17 -2.755 8.553 1.233 1.00 1.08 C ATOM 568 O LEU B 17 -3.190 9.631 0.881 1.00 1.26 O ATOM 569 CB LEU B 17 -0.635 8.250 2.684 1.00 1.67 C ATOM 570 CG LEU B 17 0.039 9.475 2.037 1.00 2.13 C ATOM 571 CD1 LEU B 17 -0.286 10.737 2.835 1.00 1.52 C ATOM 572 CD2 LEU B 17 1.549 9.261 2.111 1.00 2.86 C ATOM 0 H LEU B 17 -2.026 6.574 3.837 1.00 1.25 H new ATOM 0 HA LEU B 17 -2.511 9.235 3.225 1.00 1.41 H new ATOM 0 HB2 LEU B 17 -0.292 8.150 3.714 1.00 1.67 H new ATOM 0 HB3 LEU B 17 -0.327 7.347 2.156 1.00 1.67 H new ATOM 0 HG LEU B 17 -0.312 9.588 1.011 1.00 2.13 H new ATOM 0 HD11 LEU B 17 0.196 11.596 2.369 1.00 1.52 H new ATOM 0 HD12 LEU B 17 -1.365 10.890 2.851 1.00 1.52 H new ATOM 0 HD13 LEU B 17 0.079 10.626 3.856 1.00 1.52 H new ATOM 0 HD21 LEU B 17 2.060 10.112 1.660 1.00 2.86 H new ATOM 0 HD22 LEU B 17 1.852 9.166 3.154 1.00 2.86 H new ATOM 0 HD23 LEU B 17 1.814 8.352 1.572 1.00 2.86 H new ATOM 584 N VAL B 18 -2.708 7.501 0.455 1.00 0.73 N ATOM 585 CA VAL B 18 -3.249 7.595 -0.952 1.00 0.55 C ATOM 586 C VAL B 18 -4.744 7.157 -1.188 1.00 0.27 C ATOM 587 O VAL B 18 -5.478 7.843 -1.863 1.00 0.11 O ATOM 588 CB VAL B 18 -2.318 6.778 -1.861 1.00 1.16 C ATOM 589 CG1 VAL B 18 -2.559 5.278 -1.676 1.00 0.32 C ATOM 590 CG2 VAL B 18 -2.654 7.191 -3.309 1.00 2.41 C ATOM 0 H VAL B 18 -2.327 6.592 0.719 1.00 0.73 H new ATOM 0 HA VAL B 18 -3.268 8.660 -1.184 1.00 0.55 H new ATOM 0 HB VAL B 18 -1.273 6.970 -1.620 1.00 1.16 H new ATOM 0 HG11 VAL B 18 -1.889 4.719 -2.329 1.00 0.32 H new ATOM 0 HG12 VAL B 18 -2.367 5.004 -0.639 1.00 0.32 H new ATOM 0 HG13 VAL B 18 -3.593 5.042 -1.928 1.00 0.32 H new ATOM 0 HG21 VAL B 18 -2.019 6.639 -4.002 1.00 2.41 H new ATOM 0 HG22 VAL B 18 -3.700 6.967 -3.518 1.00 2.41 H new ATOM 0 HG23 VAL B 18 -2.481 8.260 -3.432 1.00 2.41 H new ATOM 600 N CYS B 19 -5.182 6.053 -0.636 1.00 0.55 N ATOM 601 CA CYS B 19 -6.566 5.482 -0.756 1.00 0.74 C ATOM 602 C CYS B 19 -7.767 6.146 -1.500 1.00 1.15 C ATOM 603 O CYS B 19 -8.841 6.240 -0.935 1.00 0.84 O ATOM 604 CB CYS B 19 -6.924 5.152 0.712 1.00 1.28 C ATOM 605 SG CYS B 19 -7.500 3.468 1.030 1.00 1.24 S ATOM 0 H CYS B 19 -4.577 5.473 -0.054 1.00 0.55 H new ATOM 0 HA CYS B 19 -6.460 4.689 -1.496 1.00 0.74 H new ATOM 0 HB2 CYS B 19 -6.045 5.336 1.329 1.00 1.28 H new ATOM 0 HB3 CYS B 19 -7.696 5.847 1.041 1.00 1.28 H new ATOM 611 N GLY B 20 -7.560 6.574 -2.715 1.00 2.26 N ATOM 612 CA GLY B 20 -8.626 7.216 -3.578 1.00 3.33 C ATOM 613 C GLY B 20 -9.974 6.506 -3.431 1.00 3.35 C ATOM 614 O GLY B 20 -10.301 5.576 -4.142 1.00 4.61 O ATOM 0 H GLY B 20 -6.653 6.506 -3.177 1.00 2.26 H new ATOM 0 HA2 GLY B 20 -8.735 8.265 -3.302 1.00 3.33 H new ATOM 0 HA3 GLY B 20 -8.313 7.191 -4.622 1.00 3.33 H new ATOM 618 N GLU B 21 -10.709 6.976 -2.479 1.00 2.05 N ATOM 619 CA GLU B 21 -12.072 6.453 -2.128 1.00 1.79 C ATOM 620 C GLU B 21 -12.073 4.940 -1.741 1.00 1.78 C ATOM 621 O GLU B 21 -12.717 4.022 -2.207 1.00 2.65 O ATOM 622 CB GLU B 21 -12.935 6.808 -3.332 1.00 2.44 C ATOM 623 CG GLU B 21 -12.542 8.305 -3.753 1.00 2.59 C ATOM 624 CD GLU B 21 -12.634 9.256 -2.559 1.00 2.72 C ATOM 625 OE1 GLU B 21 -13.750 9.575 -2.200 1.00 3.66 O ATOM 626 OE2 GLU B 21 -11.561 9.585 -2.081 1.00 2.41 O ATOM 0 H GLU B 21 -10.411 7.751 -1.886 1.00 2.05 H new ATOM 0 HA GLU B 21 -12.470 6.906 -1.220 1.00 1.79 H new ATOM 0 HB2 GLU B 21 -12.757 6.115 -4.154 1.00 2.44 H new ATOM 0 HB3 GLU B 21 -13.994 6.741 -3.083 1.00 2.44 H new ATOM 0 HG2 GLU B 21 -11.529 8.319 -4.155 1.00 2.59 H new ATOM 0 HG3 GLU B 21 -13.205 8.648 -4.547 1.00 2.59 H new ATOM 633 N ARG B 22 -11.217 4.870 -0.784 1.00 0.91 N ATOM 634 CA ARG B 22 -10.669 3.793 0.105 1.00 1.51 C ATOM 635 C ARG B 22 -11.360 2.475 0.570 1.00 1.13 C ATOM 636 O ARG B 22 -11.770 2.379 1.716 1.00 1.17 O ATOM 637 CB ARG B 22 -10.212 4.594 1.296 1.00 2.29 C ATOM 638 CG ARG B 22 -11.504 5.298 1.838 1.00 2.25 C ATOM 639 CD ARG B 22 -11.201 6.122 3.023 1.00 3.43 C ATOM 640 NE ARG B 22 -10.479 5.195 3.980 1.00 3.76 N ATOM 641 CZ ARG B 22 -11.081 4.442 4.798 1.00 3.95 C ATOM 642 NH1 ARG B 22 -11.646 3.406 4.366 1.00 3.49 N ATOM 643 NH2 ARG B 22 -11.080 4.764 6.007 1.00 4.83 N ATOM 0 H ARG B 22 -10.762 5.744 -0.519 1.00 0.91 H new ATOM 0 HA ARG B 22 -9.994 3.253 -0.558 1.00 1.51 H new ATOM 0 HB2 ARG B 22 -9.766 3.951 2.055 1.00 2.29 H new ATOM 0 HB3 ARG B 22 -9.455 5.325 1.012 1.00 2.29 H new ATOM 0 HG2 ARG B 22 -11.936 5.923 1.057 1.00 2.25 H new ATOM 0 HG3 ARG B 22 -12.251 4.547 2.095 1.00 2.25 H new ATOM 0 HD2 ARG B 22 -10.579 6.977 2.759 1.00 3.43 H new ATOM 0 HD3 ARG B 22 -12.113 6.517 3.471 1.00 3.43 H new ATOM 0 HE ARG B 22 -9.459 5.178 3.963 1.00 3.76 H new ATOM 0 HH11 ARG B 22 -11.614 3.185 3.371 1.00 3.49 H new ATOM 0 HH12 ARG B 22 -12.137 2.786 5.011 1.00 3.49 H new ATOM 0 HH21 ARG B 22 -10.602 5.613 6.308 1.00 4.83 H new ATOM 0 HH22 ARG B 22 -11.557 4.177 6.691 1.00 4.83 H new ATOM 657 N GLY B 23 -11.445 1.516 -0.297 1.00 1.42 N ATOM 658 CA GLY B 23 -12.083 0.179 0.028 1.00 1.70 C ATOM 659 C GLY B 23 -11.064 -0.862 0.539 1.00 1.51 C ATOM 660 O GLY B 23 -11.446 -1.904 1.020 1.00 1.86 O ATOM 0 H GLY B 23 -11.094 1.587 -1.252 1.00 1.42 H new ATOM 0 HA2 GLY B 23 -12.856 0.324 0.782 1.00 1.70 H new ATOM 0 HA3 GLY B 23 -12.576 -0.209 -0.863 1.00 1.70 H new ATOM 664 N PHE B 24 -9.798 -0.555 0.420 1.00 1.20 N ATOM 665 CA PHE B 24 -8.686 -1.485 0.882 1.00 1.04 C ATOM 666 C PHE B 24 -8.822 -2.948 0.316 1.00 1.17 C ATOM 667 O PHE B 24 -9.025 -3.898 1.046 1.00 1.46 O ATOM 668 CB PHE B 24 -8.682 -1.568 2.466 1.00 0.85 C ATOM 669 CG PHE B 24 -8.257 -0.331 3.289 1.00 0.39 C ATOM 670 CD1 PHE B 24 -8.516 0.962 2.892 1.00 1.51 C ATOM 671 CD2 PHE B 24 -7.612 -0.525 4.502 1.00 1.25 C ATOM 672 CE1 PHE B 24 -8.148 2.035 3.681 1.00 1.96 C ATOM 673 CE2 PHE B 24 -7.245 0.544 5.291 1.00 0.97 C ATOM 674 CZ PHE B 24 -7.514 1.828 4.881 1.00 1.04 C ATOM 0 H PHE B 24 -9.466 0.320 0.014 1.00 1.20 H new ATOM 0 HA PHE B 24 -7.757 -1.063 0.499 1.00 1.04 H new ATOM 0 HB2 PHE B 24 -9.689 -1.841 2.782 1.00 0.85 H new ATOM 0 HB3 PHE B 24 -8.025 -2.391 2.749 1.00 0.85 H new ATOM 0 HD1 PHE B 24 -9.014 1.140 1.950 1.00 1.51 H new ATOM 0 HD2 PHE B 24 -7.394 -1.530 4.833 1.00 1.25 H new ATOM 0 HE1 PHE B 24 -8.360 3.042 3.352 1.00 1.96 H new ATOM 0 HE2 PHE B 24 -6.745 0.372 6.233 1.00 0.97 H new ATOM 0 HZ PHE B 24 -7.229 2.667 5.498 1.00 1.04 H new ATOM 684 N PHE B 25 -8.694 -3.110 -0.968 1.00 1.05 N ATOM 685 CA PHE B 25 -8.807 -4.456 -1.648 1.00 1.17 C ATOM 686 C PHE B 25 -7.955 -5.661 -1.101 1.00 1.21 C ATOM 687 O PHE B 25 -7.017 -6.138 -1.719 1.00 1.27 O ATOM 688 CB PHE B 25 -8.508 -4.183 -3.153 1.00 1.38 C ATOM 689 CG PHE B 25 -9.724 -3.513 -3.823 1.00 1.15 C ATOM 690 CD1 PHE B 25 -10.112 -2.222 -3.516 1.00 1.35 C ATOM 691 CD2 PHE B 25 -10.457 -4.214 -4.757 1.00 1.92 C ATOM 692 CE1 PHE B 25 -11.204 -1.645 -4.126 1.00 1.68 C ATOM 693 CE2 PHE B 25 -11.552 -3.642 -5.371 1.00 1.93 C ATOM 694 CZ PHE B 25 -11.926 -2.356 -5.055 1.00 1.54 C ATOM 0 H PHE B 25 -8.508 -2.341 -1.611 1.00 1.05 H new ATOM 0 HA PHE B 25 -9.810 -4.828 -1.439 1.00 1.17 H new ATOM 0 HB2 PHE B 25 -7.632 -3.541 -3.247 1.00 1.38 H new ATOM 0 HB3 PHE B 25 -8.273 -5.119 -3.660 1.00 1.38 H new ATOM 0 HD1 PHE B 25 -9.550 -1.657 -2.787 1.00 1.35 H new ATOM 0 HD2 PHE B 25 -10.170 -5.224 -5.011 1.00 1.92 H new ATOM 0 HE1 PHE B 25 -11.493 -0.635 -3.875 1.00 1.68 H new ATOM 0 HE2 PHE B 25 -12.116 -4.204 -6.100 1.00 1.93 H new ATOM 0 HZ PHE B 25 -12.783 -1.907 -5.535 1.00 1.54 H new ATOM 704 N TYR B 26 -8.311 -6.136 0.058 1.00 1.61 N ATOM 705 CA TYR B 26 -7.615 -7.290 0.743 1.00 2.12 C ATOM 706 C TYR B 26 -7.800 -8.700 0.075 1.00 2.31 C ATOM 707 O TYR B 26 -8.282 -9.650 0.654 1.00 2.64 O ATOM 708 CB TYR B 26 -8.135 -7.248 2.217 1.00 2.84 C ATOM 709 CG TYR B 26 -7.039 -6.738 3.158 1.00 2.33 C ATOM 710 CD1 TYR B 26 -6.122 -7.621 3.684 1.00 2.52 C ATOM 711 CD2 TYR B 26 -6.948 -5.404 3.494 1.00 2.24 C ATOM 712 CE1 TYR B 26 -5.127 -7.177 4.535 1.00 2.11 C ATOM 713 CE2 TYR B 26 -5.948 -4.966 4.348 1.00 1.93 C ATOM 714 CZ TYR B 26 -5.041 -5.852 4.867 1.00 1.49 C ATOM 715 OH TYR B 26 -4.050 -5.423 5.720 1.00 1.17 O ATOM 0 H TYR B 26 -9.094 -5.760 0.593 1.00 1.61 H new ATOM 0 HA TYR B 26 -6.535 -7.163 0.667 1.00 2.12 H new ATOM 0 HB2 TYR B 26 -9.009 -6.600 2.282 1.00 2.84 H new ATOM 0 HB3 TYR B 26 -8.453 -8.244 2.525 1.00 2.84 H new ATOM 0 HD1 TYR B 26 -6.181 -8.669 3.430 1.00 2.52 H new ATOM 0 HD2 TYR B 26 -7.658 -4.698 3.090 1.00 2.24 H new ATOM 0 HE1 TYR B 26 -4.414 -7.880 4.940 1.00 2.11 H new ATOM 0 HE2 TYR B 26 -5.883 -3.919 4.606 1.00 1.93 H new ATOM 0 HH TYR B 26 -4.128 -4.455 5.852 1.00 1.17 H new