USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) 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= 0.0692 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.265 F(o=-0.9,f=-0.27) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.078 F(o=-0.69,f=-0.078) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.785 USER MOD Single : B 3 ASN : amide:sc= -0.0806 X(o=-0.081,f=-0.54) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -7.84! C(o=-9.9!,f=-7.8!) USER MOD Single : B 9 SER OG : rot 81:sc= 0.148 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.0527 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.176 5.711 3.296 1.00 0.00 N ATOM 11 CA ILE A 2 2.484 5.570 2.599 1.00 0.00 C ATOM 12 C ILE A 2 2.329 6.092 1.175 1.00 0.00 C ATOM 13 O ILE A 2 3.213 6.718 0.626 1.00 0.00 O ATOM 14 CB ILE A 2 2.897 4.099 2.569 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.110 3.930 1.652 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.738 3.257 2.040 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.998 2.803 2.184 1.00 0.00 C ATOM 0 HA ILE A 2 3.252 6.138 3.124 1.00 0.00 H new ATOM 0 HB ILE A 2 3.154 3.772 3.576 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.783 3.702 0.637 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.675 4.861 1.603 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.031 2.207 2.018 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.873 3.379 2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.482 3.583 1.032 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.862 2.682 1.531 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.335 3.050 3.191 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.430 1.873 2.210 1.00 0.00 H new ATOM 29 N VAL A 3 1.197 5.835 0.582 1.00 0.00 N ATOM 30 CA VAL A 3 0.945 6.309 -0.803 1.00 0.00 C ATOM 31 C VAL A 3 1.464 7.744 -0.947 1.00 0.00 C ATOM 32 O VAL A 3 1.904 8.152 -2.003 1.00 0.00 O ATOM 33 CB VAL A 3 -0.568 6.249 -1.069 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.971 7.289 -2.114 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.937 4.855 -1.581 1.00 0.00 C ATOM 0 H VAL A 3 0.430 5.312 1.004 1.00 0.00 H new ATOM 0 HA VAL A 3 1.463 5.680 -1.527 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.096 6.460 -0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.045 7.231 -2.289 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.715 8.285 -1.753 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.441 7.093 -3.046 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.009 4.809 -1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.396 4.652 -2.505 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.669 4.110 -0.832 1.00 0.00 H new ATOM 45 N GLU A 4 1.420 8.511 0.106 1.00 0.00 N ATOM 46 CA GLU A 4 1.914 9.914 0.026 1.00 0.00 C ATOM 47 C GLU A 4 3.269 10.014 0.726 1.00 0.00 C ATOM 48 O GLU A 4 4.098 10.834 0.383 1.00 0.00 O ATOM 49 CB GLU A 4 0.916 10.847 0.714 1.00 0.00 C ATOM 50 CG GLU A 4 -0.495 10.557 0.197 1.00 0.00 C ATOM 51 CD GLU A 4 -1.428 11.699 0.601 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.962 12.613 1.261 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.594 11.640 0.244 1.00 0.00 O ATOM 0 H GLU A 4 1.063 8.227 1.019 1.00 0.00 H new ATOM 0 HA GLU A 4 2.020 10.204 -1.019 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.955 10.706 1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.180 11.886 0.519 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.482 10.450 -0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.858 9.614 0.606 1.00 0.00 H new ATOM 60 N GLN A 5 3.500 9.188 1.709 1.00 0.00 N ATOM 61 CA GLN A 5 4.798 9.234 2.436 1.00 0.00 C ATOM 62 C GLN A 5 5.948 8.991 1.456 1.00 0.00 C ATOM 63 O GLN A 5 6.994 9.603 1.546 1.00 0.00 O ATOM 64 CB GLN A 5 4.812 8.150 3.515 1.00 0.00 C ATOM 65 CG GLN A 5 5.858 8.495 4.576 1.00 0.00 C ATOM 66 CD GLN A 5 5.849 7.423 5.667 1.00 0.00 C ATOM 67 OE1 GLN A 5 6.229 6.294 5.430 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.426 7.732 6.863 1.00 0.00 N ATOM 0 H GLN A 5 2.843 8.481 2.040 1.00 0.00 H new ATOM 0 HA GLN A 5 4.920 10.214 2.898 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.827 8.067 3.974 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.038 7.182 3.069 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.846 8.558 4.121 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.644 9.472 5.009 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.107 8.680 7.062 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.415 7.025 7.598 1.00 0.00 H new ATOM 77 N CYS A 6 5.765 8.098 0.522 1.00 0.00 N ATOM 78 CA CYS A 6 6.851 7.816 -0.458 1.00 0.00 C ATOM 79 C CYS A 6 6.606 8.611 -1.740 1.00 0.00 C ATOM 80 O CYS A 6 7.511 8.858 -2.511 1.00 0.00 O ATOM 81 CB CYS A 6 6.871 6.320 -0.783 1.00 0.00 C ATOM 82 SG CYS A 6 7.124 5.374 0.738 1.00 0.00 S ATOM 0 H CYS A 6 4.912 7.553 0.396 1.00 0.00 H new ATOM 0 HA CYS A 6 7.809 8.109 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.933 6.027 -1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.667 6.103 -1.495 1.00 0.00 H new ATOM 87 N CYS A 7 5.390 9.013 -1.972 1.00 0.00 N ATOM 88 CA CYS A 7 5.091 9.791 -3.207 1.00 0.00 C ATOM 89 C CYS A 7 5.233 11.287 -2.919 1.00 0.00 C ATOM 90 O CYS A 7 5.458 12.080 -3.810 1.00 0.00 O ATOM 91 CB CYS A 7 3.666 9.484 -3.671 1.00 0.00 C ATOM 92 SG CYS A 7 3.564 9.697 -5.465 1.00 0.00 S ATOM 0 H CYS A 7 4.591 8.838 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 7 5.793 9.511 -3.992 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.394 8.464 -3.398 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.958 10.147 -3.173 1.00 0.00 H new ATOM 97 N THR A 8 5.111 11.678 -1.680 1.00 0.00 N ATOM 98 CA THR A 8 5.252 13.123 -1.343 1.00 0.00 C ATOM 99 C THR A 8 6.577 13.338 -0.617 1.00 0.00 C ATOM 100 O THR A 8 7.178 14.391 -0.686 1.00 0.00 O ATOM 101 CB THR A 8 4.095 13.558 -0.440 1.00 0.00 C ATOM 102 OG1 THR A 8 2.870 13.441 -1.152 1.00 0.00 O ATOM 103 CG2 THR A 8 4.303 15.009 -0.012 1.00 0.00 C ATOM 0 H THR A 8 4.921 11.062 -0.889 1.00 0.00 H new ATOM 0 HA THR A 8 5.233 13.716 -2.257 1.00 0.00 H new ATOM 0 HB THR A 8 4.062 12.921 0.444 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.128 13.718 -0.574 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.480 15.320 0.631 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.243 15.096 0.533 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.335 15.648 -0.895 1.00 0.00 H new ATOM 111 N SER A 9 7.036 12.335 0.075 1.00 0.00 N ATOM 112 CA SER A 9 8.327 12.452 0.811 1.00 0.00 C ATOM 113 C SER A 9 9.195 11.231 0.497 1.00 0.00 C ATOM 114 O SER A 9 9.151 10.691 -0.591 1.00 0.00 O ATOM 115 CB SER A 9 8.055 12.512 2.315 1.00 0.00 C ATOM 116 OG SER A 9 8.975 13.408 2.925 1.00 0.00 O ATOM 0 H SER A 9 6.570 11.432 0.164 1.00 0.00 H new ATOM 0 HA SER A 9 8.844 13.360 0.502 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.033 12.842 2.498 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.152 11.519 2.753 1.00 0.00 H new ATOM 0 HG SER A 9 8.801 13.449 3.889 1.00 0.00 H new ATOM 122 N ILE A 10 9.982 10.787 1.439 1.00 0.00 N ATOM 123 CA ILE A 10 10.846 9.598 1.186 1.00 0.00 C ATOM 124 C ILE A 10 10.641 8.572 2.303 1.00 0.00 C ATOM 125 O ILE A 10 10.326 8.913 3.425 1.00 0.00 O ATOM 126 CB ILE A 10 12.318 10.029 1.154 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.620 10.748 -0.165 1.00 0.00 C ATOM 128 CG2 ILE A 10 13.219 8.802 1.278 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.791 12.029 -0.247 1.00 0.00 C ATOM 0 H ILE A 10 10.064 11.195 2.370 1.00 0.00 H new ATOM 0 HA ILE A 10 10.577 9.153 0.228 1.00 0.00 H new ATOM 0 HB ILE A 10 12.508 10.705 1.988 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.682 10.985 -0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.388 10.097 -1.008 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.263 9.114 1.255 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.013 8.293 2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 10 13.025 8.122 0.448 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.005 12.541 -1.185 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.731 11.780 -0.203 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.045 12.681 0.589 1.00 0.00 H new ATOM 141 N CYS A 11 10.822 7.316 2.000 1.00 0.00 N ATOM 142 CA CYS A 11 10.644 6.265 3.043 1.00 0.00 C ATOM 143 C CYS A 11 11.867 5.346 3.053 1.00 0.00 C ATOM 144 O CYS A 11 12.517 5.152 2.045 1.00 0.00 O ATOM 145 CB CYS A 11 9.384 5.443 2.749 1.00 0.00 C ATOM 146 SG CYS A 11 9.132 5.316 0.959 1.00 0.00 S ATOM 0 H CYS A 11 11.085 6.972 1.077 1.00 0.00 H new ATOM 0 HA CYS A 11 10.537 6.741 4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.480 4.448 3.183 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.517 5.912 3.214 1.00 0.00 H new ATOM 151 N SER A 12 12.186 4.778 4.185 1.00 0.00 N ATOM 152 CA SER A 12 13.369 3.874 4.259 1.00 0.00 C ATOM 153 C SER A 12 12.918 2.426 4.055 1.00 0.00 C ATOM 154 O SER A 12 11.758 2.099 4.209 1.00 0.00 O ATOM 155 CB SER A 12 14.030 4.013 5.630 1.00 0.00 C ATOM 156 OG SER A 12 13.031 4.279 6.606 1.00 0.00 O ATOM 0 H SER A 12 11.678 4.901 5.061 1.00 0.00 H new ATOM 0 HA SER A 12 14.083 4.145 3.481 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.567 3.099 5.882 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.763 4.819 5.613 1.00 0.00 H new ATOM 0 HG SER A 12 13.450 4.367 7.487 1.00 0.00 H new ATOM 162 N LEU A 13 13.828 1.555 3.713 1.00 0.00 N ATOM 163 CA LEU A 13 13.451 0.129 3.504 1.00 0.00 C ATOM 164 C LEU A 13 12.803 -0.415 4.778 1.00 0.00 C ATOM 165 O LEU A 13 11.750 -1.020 4.741 1.00 0.00 O ATOM 166 CB LEU A 13 14.703 -0.692 3.182 1.00 0.00 C ATOM 167 CG LEU A 13 15.235 -0.294 1.804 1.00 0.00 C ATOM 168 CD1 LEU A 13 16.230 0.857 1.954 1.00 0.00 C ATOM 169 CD2 LEU A 13 15.938 -1.496 1.168 1.00 0.00 C ATOM 0 H LEU A 13 14.815 1.769 3.570 1.00 0.00 H new ATOM 0 HA LEU A 13 12.748 0.058 2.674 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.467 -0.523 3.941 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.467 -1.756 3.199 1.00 0.00 H new ATOM 0 HG LEU A 13 14.407 0.024 1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 13 16.609 1.141 0.972 1.00 0.00 H new ATOM 0 HD12 LEU A 13 15.731 1.712 2.411 1.00 0.00 H new ATOM 0 HD13 LEU A 13 17.060 0.540 2.586 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.319 -1.217 0.186 1.00 0.00 H new ATOM 0 HD22 LEU A 13 16.767 -1.810 1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.230 -2.318 1.063 1.00 0.00 H new ATOM 181 N TYR A 14 13.422 -0.203 5.908 1.00 0.00 N ATOM 182 CA TYR A 14 12.836 -0.708 7.180 1.00 0.00 C ATOM 183 C TYR A 14 11.351 -0.356 7.218 1.00 0.00 C ATOM 184 O TYR A 14 10.510 -1.193 7.480 1.00 0.00 O ATOM 185 CB TYR A 14 13.547 -0.057 8.369 1.00 0.00 C ATOM 186 CG TYR A 14 12.931 -0.556 9.654 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.893 -1.930 9.924 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.399 0.354 10.576 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.320 -2.394 11.116 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.826 -0.109 11.769 1.00 0.00 C ATOM 191 CZ TYR A 14 11.788 -1.484 12.038 1.00 0.00 C ATOM 192 OH TYR A 14 11.223 -1.941 13.212 1.00 0.00 O ATOM 0 H TYR A 14 14.306 0.297 6.004 1.00 0.00 H new ATOM 0 HA TYR A 14 12.961 -1.789 7.237 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.611 -0.295 8.346 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.462 1.028 8.309 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.305 -2.632 9.214 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.430 1.413 10.368 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.289 -3.453 11.323 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.415 0.593 12.479 1.00 0.00 H new ATOM 0 HH TYR A 14 10.903 -1.179 13.739 1.00 0.00 H new ATOM 202 N GLN A 15 11.021 0.877 6.950 1.00 0.00 N ATOM 203 CA GLN A 15 9.590 1.280 6.964 1.00 0.00 C ATOM 204 C GLN A 15 8.887 0.659 5.757 1.00 0.00 C ATOM 205 O GLN A 15 7.751 0.235 5.836 1.00 0.00 O ATOM 206 CB GLN A 15 9.482 2.804 6.883 1.00 0.00 C ATOM 207 CG GLN A 15 9.751 3.413 8.262 1.00 0.00 C ATOM 208 CD GLN A 15 8.612 3.047 9.215 1.00 0.00 C ATOM 209 OE1 GLN A 15 7.379 3.102 8.792 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 8.847 2.709 10.359 1.00 0.00 N flip ATOM 0 H GLN A 15 11.681 1.621 6.722 1.00 0.00 H new ATOM 0 HA GLN A 15 9.122 0.935 7.886 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.198 3.191 6.158 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.489 3.090 6.535 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.699 3.046 8.654 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.838 4.497 8.182 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.811 2.666 10.690 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.080 2.469 10.987 1.00 0.00 H new ATOM 219 N LEU A 16 9.560 0.599 4.640 1.00 0.00 N ATOM 220 CA LEU A 16 8.937 0.002 3.427 1.00 0.00 C ATOM 221 C LEU A 16 8.779 -1.503 3.631 1.00 0.00 C ATOM 222 O LEU A 16 8.008 -2.155 2.954 1.00 0.00 O ATOM 223 CB LEU A 16 9.832 0.262 2.213 1.00 0.00 C ATOM 224 CG LEU A 16 8.988 0.827 1.069 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.591 2.150 0.595 1.00 0.00 C ATOM 226 CD2 LEU A 16 8.970 -0.168 -0.092 1.00 0.00 C ATOM 0 H LEU A 16 10.514 0.938 4.516 1.00 0.00 H new ATOM 0 HA LEU A 16 7.959 0.453 3.258 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.624 0.963 2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.316 -0.663 1.900 1.00 0.00 H new ATOM 0 HG LEU A 16 7.970 0.996 1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.990 2.553 -0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.604 2.861 1.421 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.609 1.981 0.245 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.369 0.235 -0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.988 -0.337 -0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.540 -1.112 0.244 1.00 0.00 H new ATOM 238 N GLU A 17 9.502 -2.060 4.561 1.00 0.00 N ATOM 239 CA GLU A 17 9.391 -3.524 4.807 1.00 0.00 C ATOM 240 C GLU A 17 8.141 -3.805 5.638 1.00 0.00 C ATOM 241 O GLU A 17 7.645 -4.913 5.674 1.00 0.00 O ATOM 242 CB GLU A 17 10.631 -4.021 5.555 1.00 0.00 C ATOM 243 CG GLU A 17 11.832 -4.028 4.607 1.00 0.00 C ATOM 244 CD GLU A 17 12.863 -5.047 5.097 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.552 -5.776 6.024 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.947 -5.078 4.538 1.00 0.00 O ATOM 0 H GLU A 17 10.164 -1.566 5.160 1.00 0.00 H new ATOM 0 HA GLU A 17 9.319 -4.046 3.853 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.834 -3.378 6.411 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.456 -5.024 5.944 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.510 -4.278 3.596 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.279 -3.035 4.562 1.00 0.00 H new ATOM 253 N ASN A 18 7.612 -2.805 6.285 1.00 0.00 N ATOM 254 CA ASN A 18 6.378 -3.015 7.085 1.00 0.00 C ATOM 255 C ASN A 18 5.190 -3.132 6.126 1.00 0.00 C ATOM 256 O ASN A 18 4.061 -3.317 6.534 1.00 0.00 O ATOM 257 CB ASN A 18 6.167 -1.819 8.015 1.00 0.00 C ATOM 258 CG ASN A 18 6.673 -2.167 9.417 1.00 0.00 C ATOM 259 OD1 ASN A 18 7.631 -3.043 9.553 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 6.190 -1.639 10.399 1.00 0.00 N flip ATOM 0 H ASN A 18 7.981 -1.854 6.294 1.00 0.00 H new ATOM 0 HA ASN A 18 6.467 -3.923 7.682 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.698 -0.948 7.631 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.110 -1.556 8.053 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.441 -0.954 10.294 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.533 -1.880 11.329 1.00 0.00 H new ATOM 267 N TYR A 19 5.442 -3.013 4.847 1.00 0.00 N ATOM 268 CA TYR A 19 4.351 -3.103 3.848 1.00 0.00 C ATOM 269 C TYR A 19 4.435 -4.442 3.115 1.00 0.00 C ATOM 270 O TYR A 19 3.596 -4.770 2.300 1.00 0.00 O ATOM 271 CB TYR A 19 4.517 -1.959 2.853 1.00 0.00 C ATOM 272 CG TYR A 19 4.290 -0.647 3.574 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.285 -0.130 4.416 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.082 0.051 3.410 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.076 1.080 5.091 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.875 1.260 4.086 1.00 0.00 C ATOM 277 CZ TYR A 19 3.872 1.774 4.926 1.00 0.00 C ATOM 278 OH TYR A 19 3.667 2.967 5.591 1.00 0.00 O ATOM 0 H TYR A 19 6.370 -2.856 4.455 1.00 0.00 H new ATOM 0 HA TYR A 19 3.381 -3.033 4.341 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.515 -1.981 2.416 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.807 -2.066 2.033 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.214 -0.665 4.544 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.313 -0.345 2.763 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.844 1.477 5.738 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.946 1.797 3.960 1.00 0.00 H new ATOM 0 HH TYR A 19 4.526 3.420 5.723 1.00 0.00 H new ATOM 288 N CYS A 20 5.445 -5.218 3.393 1.00 0.00 N ATOM 289 CA CYS A 20 5.580 -6.529 2.708 1.00 0.00 C ATOM 290 C CYS A 20 4.662 -7.554 3.380 1.00 0.00 C ATOM 291 O CYS A 20 3.990 -7.259 4.348 1.00 0.00 O ATOM 292 CB CYS A 20 7.031 -7.004 2.799 1.00 0.00 C ATOM 293 SG CYS A 20 8.142 -5.649 2.350 1.00 0.00 S ATOM 0 H CYS A 20 6.181 -5.000 4.065 1.00 0.00 H new ATOM 0 HA CYS A 20 5.298 -6.423 1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.249 -7.347 3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.189 -7.853 2.134 1.00 0.00 H new ATOM 352 N ASN B 3 17.120 6.650 0.662 1.00 0.00 N ATOM 353 CA ASN B 3 16.099 7.734 0.675 1.00 0.00 C ATOM 354 C ASN B 3 15.616 7.987 -0.752 1.00 0.00 C ATOM 355 O ASN B 3 16.342 8.495 -1.583 1.00 0.00 O ATOM 356 CB ASN B 3 16.716 9.015 1.240 1.00 0.00 C ATOM 357 CG ASN B 3 17.717 8.661 2.340 1.00 0.00 C ATOM 358 OD1 ASN B 3 17.464 7.792 3.151 1.00 0.00 O ATOM 359 ND2 ASN B 3 18.852 9.303 2.404 1.00 0.00 N ATOM 0 HA ASN B 3 15.257 7.435 1.300 1.00 0.00 H new ATOM 0 HB2 ASN B 3 17.215 9.571 0.446 1.00 0.00 H new ATOM 0 HB3 ASN B 3 15.935 9.661 1.640 1.00 0.00 H new ATOM 0 HD21 ASN B 3 19.526 9.075 3.135 1.00 0.00 H new ATOM 0 HD22 ASN B 3 19.064 10.032 1.723 1.00 0.00 H new ATOM 366 N GLN B 4 14.399 7.621 -1.046 1.00 0.00 N ATOM 367 CA GLN B 4 13.878 7.822 -2.419 1.00 0.00 C ATOM 368 C GLN B 4 12.359 8.037 -2.382 1.00 0.00 C ATOM 369 O GLN B 4 11.698 7.732 -1.406 1.00 0.00 O ATOM 370 CB GLN B 4 14.210 6.576 -3.233 1.00 0.00 C ATOM 371 CG GLN B 4 13.344 6.513 -4.494 1.00 0.00 C ATOM 372 CD GLN B 4 13.856 5.400 -5.409 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.910 4.252 -5.017 1.00 0.00 O ATOM 374 NE2 GLN B 4 14.239 5.695 -6.622 1.00 0.00 N ATOM 0 H GLN B 4 13.745 7.191 -0.391 1.00 0.00 H new ATOM 0 HA GLN B 4 14.334 8.703 -2.871 1.00 0.00 H new ATOM 0 HB2 GLN B 4 15.264 6.585 -3.509 1.00 0.00 H new ATOM 0 HB3 GLN B 4 14.047 5.685 -2.627 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.304 6.328 -4.225 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.373 7.469 -5.016 1.00 0.00 H new ATOM 0 HE21 GLN B 4 14.193 6.659 -6.951 1.00 0.00 H new ATOM 0 HE22 GLN B 4 14.584 4.961 -7.241 1.00 0.00 H new ATOM 383 N HIS B 5 11.807 8.553 -3.449 1.00 0.00 N ATOM 384 CA HIS B 5 10.339 8.787 -3.504 1.00 0.00 C ATOM 385 C HIS B 5 9.683 7.658 -4.302 1.00 0.00 C ATOM 386 O HIS B 5 10.164 7.264 -5.346 1.00 0.00 O ATOM 387 CB HIS B 5 10.059 10.119 -4.204 1.00 0.00 C ATOM 388 CG HIS B 5 11.055 11.158 -3.762 1.00 0.00 C ATOM 389 ND1 HIS B 5 12.415 11.230 -3.912 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 10.654 12.298 -3.098 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 12.862 12.405 -3.346 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 11.761 13.019 -2.867 1.00 0.00 N flip ATOM 0 H HIS B 5 12.317 8.823 -4.290 1.00 0.00 H new ATOM 0 HA HIS B 5 9.936 8.814 -2.492 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.114 9.989 -5.285 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.047 10.453 -3.974 1.00 0.00 H new ATOM 0 HD2 HIS B 5 9.644 12.560 -2.818 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.881 12.760 -3.297 1.00 0.00 H new ATOM 0 HE2 HIS B 5 11.769 13.920 -2.389 1.00 0.00 H new ATOM 400 N LEU B 6 8.594 7.132 -3.820 1.00 0.00 N ATOM 401 CA LEU B 6 7.911 6.025 -4.548 1.00 0.00 C ATOM 402 C LEU B 6 6.443 6.393 -4.785 1.00 0.00 C ATOM 403 O LEU B 6 6.016 7.494 -4.500 1.00 0.00 O ATOM 404 CB LEU B 6 7.998 4.753 -3.707 1.00 0.00 C ATOM 405 CG LEU B 6 9.405 4.642 -3.112 1.00 0.00 C ATOM 406 CD1 LEU B 6 9.469 3.452 -2.157 1.00 0.00 C ATOM 407 CD2 LEU B 6 10.422 4.439 -4.236 1.00 0.00 C ATOM 0 H LEU B 6 8.145 7.421 -2.951 1.00 0.00 H new ATOM 0 HA LEU B 6 8.394 5.861 -5.511 1.00 0.00 H new ATOM 0 HB2 LEU B 6 7.254 4.777 -2.911 1.00 0.00 H new ATOM 0 HB3 LEU B 6 7.780 3.880 -4.322 1.00 0.00 H new ATOM 0 HG LEU B 6 9.636 5.558 -2.568 1.00 0.00 H new ATOM 0 HD11 LEU B 6 10.472 3.377 -1.736 1.00 0.00 H new ATOM 0 HD12 LEU B 6 8.747 3.592 -1.352 1.00 0.00 H new ATOM 0 HD13 LEU B 6 9.234 2.537 -2.700 1.00 0.00 H new ATOM 0 HD21 LEU B 6 11.423 4.360 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU B 6 10.186 3.524 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU B 6 10.384 5.288 -4.919 1.00 0.00 H new ATOM 419 N CYS B 7 5.667 5.482 -5.306 1.00 0.00 N ATOM 420 CA CYS B 7 4.228 5.786 -5.558 1.00 0.00 C ATOM 421 C CYS B 7 3.538 4.557 -6.134 1.00 0.00 C ATOM 422 O CYS B 7 3.811 4.151 -7.243 1.00 0.00 O ATOM 423 CB CYS B 7 4.108 6.927 -6.569 1.00 0.00 C ATOM 424 SG CYS B 7 2.711 7.986 -6.117 1.00 0.00 S ATOM 0 H CYS B 7 5.965 4.542 -5.568 1.00 0.00 H new ATOM 0 HA CYS B 7 3.760 6.072 -4.616 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.029 7.510 -6.588 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.965 6.525 -7.572 1.00 0.00 H new ATOM 429 N GLY B 8 2.636 3.976 -5.396 1.00 0.00 N ATOM 430 CA GLY B 8 1.909 2.778 -5.901 1.00 0.00 C ATOM 431 C GLY B 8 2.880 1.819 -6.589 1.00 0.00 C ATOM 432 O GLY B 8 3.437 0.937 -5.969 1.00 0.00 O ATOM 0 H GLY B 8 2.369 4.280 -4.460 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.411 2.271 -5.074 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.132 3.084 -6.601 1.00 0.00 H new ATOM 436 N SER B 9 3.090 1.985 -7.866 1.00 0.00 N ATOM 437 CA SER B 9 4.025 1.077 -8.585 1.00 0.00 C ATOM 438 C SER B 9 5.386 1.118 -7.896 1.00 0.00 C ATOM 439 O SER B 9 5.835 0.139 -7.339 1.00 0.00 O ATOM 440 CB SER B 9 4.169 1.531 -10.038 1.00 0.00 C ATOM 441 OG SER B 9 3.202 2.535 -10.313 1.00 0.00 O ATOM 0 H SER B 9 2.656 2.708 -8.440 1.00 0.00 H new ATOM 0 HA SER B 9 3.635 0.059 -8.568 1.00 0.00 H new ATOM 0 HB2 SER B 9 5.173 1.919 -10.212 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.033 0.684 -10.711 1.00 0.00 H new ATOM 0 HG SER B 9 3.523 3.399 -9.980 1.00 0.00 H new ATOM 447 N ASP B 10 6.041 2.246 -7.914 1.00 0.00 N ATOM 448 CA ASP B 10 7.363 2.333 -7.237 1.00 0.00 C ATOM 449 C ASP B 10 7.228 1.705 -5.852 1.00 0.00 C ATOM 450 O ASP B 10 8.150 1.105 -5.337 1.00 0.00 O ATOM 451 CB ASP B 10 7.778 3.797 -7.105 1.00 0.00 C ATOM 452 CG ASP B 10 8.783 4.149 -8.204 1.00 0.00 C ATOM 453 OD1 ASP B 10 8.686 3.575 -9.276 1.00 0.00 O ATOM 454 OD2 ASP B 10 9.635 4.985 -7.952 1.00 0.00 O ATOM 0 H ASP B 10 5.721 3.103 -8.364 1.00 0.00 H new ATOM 0 HA ASP B 10 8.122 1.807 -7.816 1.00 0.00 H new ATOM 0 HB2 ASP B 10 6.902 4.441 -7.180 1.00 0.00 H new ATOM 0 HB3 ASP B 10 8.220 3.973 -6.124 1.00 0.00 H new ATOM 459 N LEU B 11 6.070 1.816 -5.256 1.00 0.00 N ATOM 460 CA LEU B 11 5.860 1.200 -3.919 1.00 0.00 C ATOM 461 C LEU B 11 5.825 -0.316 -4.105 1.00 0.00 C ATOM 462 O LEU B 11 6.521 -1.052 -3.436 1.00 0.00 O ATOM 463 CB LEU B 11 4.535 1.687 -3.327 1.00 0.00 C ATOM 464 CG LEU B 11 4.768 2.989 -2.560 1.00 0.00 C ATOM 465 CD1 LEU B 11 3.429 3.688 -2.320 1.00 0.00 C ATOM 466 CD2 LEU B 11 5.426 2.675 -1.214 1.00 0.00 C ATOM 0 H LEU B 11 5.262 2.307 -5.640 1.00 0.00 H new ATOM 0 HA LEU B 11 6.663 1.479 -3.237 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.806 1.846 -4.122 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.121 0.929 -2.662 1.00 0.00 H new ATOM 0 HG LEU B 11 5.419 3.642 -3.142 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.596 4.616 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.958 3.911 -3.277 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.777 3.036 -1.738 1.00 0.00 H new ATOM 0 HD21 LEU B 11 5.593 3.602 -0.666 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.774 2.022 -0.634 1.00 0.00 H new ATOM 0 HD23 LEU B 11 6.380 2.177 -1.383 1.00 0.00 H new ATOM 478 N VAL B 12 5.042 -0.784 -5.041 1.00 0.00 N ATOM 479 CA VAL B 12 4.988 -2.243 -5.305 1.00 0.00 C ATOM 480 C VAL B 12 6.328 -2.653 -5.923 1.00 0.00 C ATOM 481 O VAL B 12 6.683 -3.814 -5.969 1.00 0.00 O ATOM 482 CB VAL B 12 3.823 -2.555 -6.268 1.00 0.00 C ATOM 483 CG1 VAL B 12 2.722 -1.513 -6.107 1.00 0.00 C ATOM 484 CG2 VAL B 12 4.298 -2.550 -7.727 1.00 0.00 C ATOM 0 H VAL B 12 4.438 -0.214 -5.633 1.00 0.00 H new ATOM 0 HA VAL B 12 4.818 -2.800 -4.384 1.00 0.00 H new ATOM 0 HB VAL B 12 3.442 -3.546 -6.021 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.903 -1.740 -6.790 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.354 -1.528 -5.081 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.121 -0.524 -6.335 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.457 -2.773 -8.384 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.702 -1.568 -7.975 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.072 -3.305 -7.860 1.00 0.00 H new ATOM 494 N GLU B 13 7.074 -1.687 -6.389 1.00 0.00 N ATOM 495 CA GLU B 13 8.393 -1.969 -7.001 1.00 0.00 C ATOM 496 C GLU B 13 9.440 -1.952 -5.890 1.00 0.00 C ATOM 497 O GLU B 13 10.207 -2.880 -5.728 1.00 0.00 O ATOM 498 CB GLU B 13 8.684 -0.886 -8.037 1.00 0.00 C ATOM 499 CG GLU B 13 8.456 -1.456 -9.438 1.00 0.00 C ATOM 500 CD GLU B 13 8.848 -0.416 -10.487 1.00 0.00 C ATOM 501 OE1 GLU B 13 8.058 0.482 -10.728 1.00 0.00 O ATOM 502 OE2 GLU B 13 9.932 -0.535 -11.035 1.00 0.00 O ATOM 0 H GLU B 13 6.816 -0.700 -6.368 1.00 0.00 H new ATOM 0 HA GLU B 13 8.408 -2.941 -7.494 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.037 -0.025 -7.872 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.711 -0.536 -7.936 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.046 -2.363 -9.573 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.410 -1.735 -9.562 1.00 0.00 H new ATOM 509 N ALA B 14 9.448 -0.920 -5.090 1.00 0.00 N ATOM 510 CA ALA B 14 10.409 -0.883 -3.960 1.00 0.00 C ATOM 511 C ALA B 14 10.096 -2.090 -3.085 1.00 0.00 C ATOM 512 O ALA B 14 10.949 -2.901 -2.787 1.00 0.00 O ATOM 513 CB ALA B 14 10.215 0.404 -3.155 1.00 0.00 C ATOM 0 H ALA B 14 8.835 -0.109 -5.172 1.00 0.00 H new ATOM 0 HA ALA B 14 11.439 -0.908 -4.316 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.923 0.425 -2.327 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.385 1.266 -3.800 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.198 0.439 -2.764 1.00 0.00 H new ATOM 519 N LEU B 15 8.851 -2.229 -2.712 1.00 0.00 N ATOM 520 CA LEU B 15 8.429 -3.390 -1.899 1.00 0.00 C ATOM 521 C LEU B 15 8.900 -4.658 -2.605 1.00 0.00 C ATOM 522 O LEU B 15 9.496 -5.537 -2.018 1.00 0.00 O ATOM 523 CB LEU B 15 6.903 -3.391 -1.826 1.00 0.00 C ATOM 524 CG LEU B 15 6.435 -2.431 -0.735 1.00 0.00 C ATOM 525 CD1 LEU B 15 5.261 -1.601 -1.259 1.00 0.00 C ATOM 526 CD2 LEU B 15 5.983 -3.231 0.488 1.00 0.00 C ATOM 0 H LEU B 15 8.104 -1.574 -2.943 1.00 0.00 H new ATOM 0 HA LEU B 15 8.850 -3.341 -0.895 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.484 -3.095 -2.788 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.541 -4.398 -1.617 1.00 0.00 H new ATOM 0 HG LEU B 15 7.255 -1.770 -0.456 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.925 -0.915 -0.482 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.579 -1.032 -2.133 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.442 -2.264 -1.536 1.00 0.00 H new ATOM 0 HD21 LEU B 15 5.649 -2.546 1.267 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.162 -3.891 0.208 1.00 0.00 H new ATOM 0 HD23 LEU B 15 6.816 -3.827 0.861 1.00 0.00 H new ATOM 538 N TYR B 16 8.633 -4.738 -3.877 1.00 0.00 N ATOM 539 CA TYR B 16 9.048 -5.919 -4.680 1.00 0.00 C ATOM 540 C TYR B 16 10.414 -6.427 -4.225 1.00 0.00 C ATOM 541 O TYR B 16 10.601 -7.597 -3.970 1.00 0.00 O ATOM 542 CB TYR B 16 9.157 -5.491 -6.137 1.00 0.00 C ATOM 543 CG TYR B 16 8.193 -6.284 -6.979 1.00 0.00 C ATOM 544 CD1 TYR B 16 8.153 -7.679 -6.868 1.00 0.00 C ATOM 545 CD2 TYR B 16 7.336 -5.624 -7.869 1.00 0.00 C ATOM 546 CE1 TYR B 16 7.255 -8.418 -7.649 1.00 0.00 C ATOM 547 CE2 TYR B 16 6.437 -6.362 -8.650 1.00 0.00 C ATOM 548 CZ TYR B 16 6.396 -7.759 -8.541 1.00 0.00 C ATOM 549 OH TYR B 16 5.512 -8.486 -9.311 1.00 0.00 O ATOM 0 H TYR B 16 8.135 -4.020 -4.404 1.00 0.00 H new ATOM 0 HA TYR B 16 8.313 -6.713 -4.553 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.943 -4.426 -6.229 1.00 0.00 H new ATOM 0 HB3 TYR B 16 10.175 -5.643 -6.494 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.814 -8.185 -6.180 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.368 -4.548 -7.953 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.224 -9.494 -7.564 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.775 -5.854 -9.336 1.00 0.00 H new ATOM 0 HH TYR B 16 4.990 -7.876 -9.873 1.00 0.00 H new ATOM 559 N LEU B 17 11.379 -5.556 -4.155 1.00 0.00 N ATOM 560 CA LEU B 17 12.744 -5.986 -3.749 1.00 0.00 C ATOM 561 C LEU B 17 12.822 -6.138 -2.228 1.00 0.00 C ATOM 562 O LEU B 17 13.109 -7.202 -1.716 1.00 0.00 O ATOM 563 CB LEU B 17 13.750 -4.936 -4.218 1.00 0.00 C ATOM 564 CG LEU B 17 15.050 -5.618 -4.643 1.00 0.00 C ATOM 565 CD1 LEU B 17 14.747 -6.687 -5.695 1.00 0.00 C ATOM 566 CD2 LEU B 17 15.996 -4.576 -5.243 1.00 0.00 C ATOM 0 H LEU B 17 11.281 -4.562 -4.362 1.00 0.00 H new ATOM 0 HA LEU B 17 12.973 -6.950 -4.204 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.336 -4.370 -5.052 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.947 -4.224 -3.416 1.00 0.00 H new ATOM 0 HG LEU B 17 15.516 -6.083 -3.774 1.00 0.00 H new ATOM 0 HD11 LEU B 17 15.675 -7.173 -5.998 1.00 0.00 H new ATOM 0 HD12 LEU B 17 14.069 -7.429 -5.274 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.281 -6.221 -6.563 1.00 0.00 H new ATOM 0 HD21 LEU B 17 16.924 -5.060 -5.547 1.00 0.00 H new ATOM 0 HD22 LEU B 17 15.526 -4.115 -6.111 1.00 0.00 H new ATOM 0 HD23 LEU B 17 16.213 -3.810 -4.498 1.00 0.00 H new ATOM 578 N VAL B 18 12.578 -5.084 -1.500 1.00 0.00 N ATOM 579 CA VAL B 18 12.651 -5.183 -0.010 1.00 0.00 C ATOM 580 C VAL B 18 11.785 -6.348 0.468 1.00 0.00 C ATOM 581 O VAL B 18 12.080 -6.996 1.453 1.00 0.00 O ATOM 582 CB VAL B 18 12.146 -3.890 0.631 1.00 0.00 C ATOM 583 CG1 VAL B 18 13.313 -2.920 0.822 1.00 0.00 C ATOM 584 CG2 VAL B 18 11.090 -3.245 -0.264 1.00 0.00 C ATOM 0 H VAL B 18 12.333 -4.164 -1.866 1.00 0.00 H new ATOM 0 HA VAL B 18 13.689 -5.347 0.280 1.00 0.00 H new ATOM 0 HB VAL B 18 11.704 -4.122 1.600 1.00 0.00 H new ATOM 0 HG11 VAL B 18 12.950 -1.999 1.279 1.00 0.00 H new ATOM 0 HG12 VAL B 18 14.062 -3.375 1.469 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.760 -2.693 -0.146 1.00 0.00 H new ATOM 0 HG21 VAL B 18 10.734 -2.324 0.198 1.00 0.00 H new ATOM 0 HG22 VAL B 18 11.527 -3.017 -1.236 1.00 0.00 H new ATOM 0 HG23 VAL B 18 10.254 -3.932 -0.394 1.00 0.00 H new ATOM 594 N CYS B 19 10.718 -6.616 -0.226 1.00 0.00 N ATOM 595 CA CYS B 19 9.820 -7.734 0.167 1.00 0.00 C ATOM 596 C CYS B 19 10.202 -8.968 -0.645 1.00 0.00 C ATOM 597 O CYS B 19 10.506 -10.016 -0.110 1.00 0.00 O ATOM 598 CB CYS B 19 8.377 -7.345 -0.151 1.00 0.00 C ATOM 599 SG CYS B 19 8.100 -5.622 0.331 1.00 0.00 S ATOM 0 H CYS B 19 10.426 -6.103 -1.058 1.00 0.00 H new ATOM 0 HA CYS B 19 9.916 -7.944 1.232 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.180 -7.473 -1.215 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.686 -7.999 0.382 1.00 0.00 H new ATOM 604 N GLY B 20 10.197 -8.840 -1.941 1.00 0.00 N ATOM 605 CA GLY B 20 10.565 -9.986 -2.810 1.00 0.00 C ATOM 606 C GLY B 20 9.634 -11.168 -2.537 1.00 0.00 C ATOM 607 O GLY B 20 8.428 -11.056 -2.640 1.00 0.00 O ATOM 0 H GLY B 20 9.952 -7.983 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY B 20 10.499 -9.694 -3.858 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.599 -10.276 -2.625 1.00 0.00 H new ATOM 611 N GLU B 21 10.181 -12.302 -2.191 1.00 0.00 N ATOM 612 CA GLU B 21 9.324 -13.490 -1.917 1.00 0.00 C ATOM 613 C GLU B 21 8.338 -13.167 -0.793 1.00 0.00 C ATOM 614 O GLU B 21 7.346 -13.845 -0.611 1.00 0.00 O ATOM 615 CB GLU B 21 10.202 -14.672 -1.499 1.00 0.00 C ATOM 616 CG GLU B 21 9.756 -15.928 -2.247 1.00 0.00 C ATOM 617 CD GLU B 21 10.275 -15.878 -3.686 1.00 0.00 C ATOM 618 OE1 GLU B 21 11.468 -15.691 -3.859 1.00 0.00 O ATOM 619 OE2 GLU B 21 9.469 -16.027 -4.590 1.00 0.00 O ATOM 0 H GLU B 21 11.184 -12.457 -2.086 1.00 0.00 H new ATOM 0 HA GLU B 21 8.771 -13.749 -2.820 1.00 0.00 H new ATOM 0 HB2 GLU B 21 11.248 -14.457 -1.718 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.128 -14.831 -0.423 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.135 -16.817 -1.743 1.00 0.00 H new ATOM 0 HG3 GLU B 21 8.668 -15.999 -2.244 1.00 0.00 H new ATOM 626 N ARG B 22 8.601 -12.138 -0.039 1.00 0.00 N ATOM 627 CA ARG B 22 7.677 -11.775 1.072 1.00 0.00 C ATOM 628 C ARG B 22 6.297 -11.453 0.499 1.00 0.00 C ATOM 629 O ARG B 22 5.314 -11.402 1.212 1.00 0.00 O ATOM 630 CB ARG B 22 8.220 -10.550 1.810 1.00 0.00 C ATOM 631 CG ARG B 22 9.084 -11.004 2.986 1.00 0.00 C ATOM 632 CD ARG B 22 10.245 -11.853 2.467 1.00 0.00 C ATOM 633 NE ARG B 22 11.401 -11.735 3.399 1.00 0.00 N ATOM 634 CZ ARG B 22 11.978 -10.578 3.580 1.00 0.00 C ATOM 635 NH1 ARG B 22 12.268 -9.826 2.554 1.00 0.00 N ATOM 636 NH2 ARG B 22 12.264 -10.173 4.787 1.00 0.00 N ATOM 0 H ARG B 22 9.415 -11.532 -0.143 1.00 0.00 H new ATOM 0 HA ARG B 22 7.598 -12.611 1.767 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.808 -9.934 1.130 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.396 -9.933 2.168 1.00 0.00 H new ATOM 0 HG2 ARG B 22 9.466 -10.138 3.526 1.00 0.00 H new ATOM 0 HG3 ARG B 22 8.484 -11.580 3.691 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.938 -12.895 2.382 1.00 0.00 H new ATOM 0 HD3 ARG B 22 10.533 -11.523 1.469 1.00 0.00 H new ATOM 0 HE ARG B 22 11.742 -12.558 3.896 1.00 0.00 H new ATOM 0 HH11 ARG B 22 12.044 -10.142 1.610 1.00 0.00 H new ATOM 0 HH12 ARG B 22 12.719 -8.922 2.695 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.037 -10.760 5.589 1.00 0.00 H new ATOM 0 HH22 ARG B 22 12.715 -9.269 4.928 1.00 0.00 H new ATOM 650 N GLY B 23 6.215 -11.232 -0.783 1.00 0.00 N ATOM 651 CA GLY B 23 4.899 -10.910 -1.400 1.00 0.00 C ATOM 652 C GLY B 23 4.298 -9.690 -0.699 1.00 0.00 C ATOM 653 O GLY B 23 3.560 -9.814 0.259 1.00 0.00 O ATOM 0 H GLY B 23 7.003 -11.260 -1.430 1.00 0.00 H new ATOM 0 HA2 GLY B 23 5.023 -10.708 -2.464 1.00 0.00 H new ATOM 0 HA3 GLY B 23 4.225 -11.762 -1.313 1.00 0.00 H new ATOM 657 N PHE B 24 4.609 -8.513 -1.167 1.00 0.00 N ATOM 658 CA PHE B 24 4.059 -7.285 -0.526 1.00 0.00 C ATOM 659 C PHE B 24 2.594 -7.111 -0.935 1.00 0.00 C ATOM 660 O PHE B 24 2.032 -7.941 -1.619 1.00 0.00 O ATOM 661 CB PHE B 24 4.872 -6.071 -0.981 1.00 0.00 C ATOM 662 CG PHE B 24 4.796 -5.943 -2.484 1.00 0.00 C ATOM 663 CD1 PHE B 24 3.658 -5.384 -3.078 1.00 0.00 C ATOM 664 CD2 PHE B 24 5.860 -6.384 -3.285 1.00 0.00 C ATOM 665 CE1 PHE B 24 3.580 -5.264 -4.470 1.00 0.00 C ATOM 666 CE2 PHE B 24 5.781 -6.263 -4.680 1.00 0.00 C ATOM 667 CZ PHE B 24 4.641 -5.704 -5.272 1.00 0.00 C ATOM 0 H PHE B 24 5.221 -8.348 -1.966 1.00 0.00 H new ATOM 0 HA PHE B 24 4.121 -7.376 0.558 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.488 -5.166 -0.509 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.910 -6.178 -0.667 1.00 0.00 H new ATOM 0 HD1 PHE B 24 2.839 -5.045 -2.461 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.738 -6.816 -2.828 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.702 -4.832 -4.926 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.600 -6.601 -5.298 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.580 -5.612 -6.346 1.00 0.00 H new ATOM 677 N PHE B 25 1.969 -6.038 -0.525 1.00 0.00 N ATOM 678 CA PHE B 25 0.539 -5.830 -0.904 1.00 0.00 C ATOM 679 C PHE B 25 0.217 -4.336 -0.999 1.00 0.00 C ATOM 680 O PHE B 25 -0.416 -3.773 -0.129 1.00 0.00 O ATOM 681 CB PHE B 25 -0.382 -6.490 0.131 1.00 0.00 C ATOM 682 CG PHE B 25 0.002 -6.102 1.548 1.00 0.00 C ATOM 683 CD1 PHE B 25 0.845 -5.006 1.804 1.00 0.00 C ATOM 684 CD2 PHE B 25 -0.505 -6.851 2.622 1.00 0.00 C ATOM 685 CE1 PHE B 25 1.177 -4.669 3.124 1.00 0.00 C ATOM 686 CE2 PHE B 25 -0.172 -6.510 3.939 1.00 0.00 C ATOM 687 CZ PHE B 25 0.668 -5.420 4.190 1.00 0.00 C ATOM 0 H PHE B 25 2.381 -5.303 0.050 1.00 0.00 H new ATOM 0 HA PHE B 25 0.374 -6.288 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -1.414 -6.197 -0.060 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -0.333 -7.574 0.024 1.00 0.00 H new ATOM 0 HD1 PHE B 25 1.237 -4.423 0.983 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -1.154 -7.693 2.432 1.00 0.00 H new ATOM 0 HE1 PHE B 25 1.827 -3.828 3.319 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -0.564 -7.089 4.762 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.924 -5.158 5.206 1.00 0.00 H new ATOM 697 N TYR B 26 0.638 -3.689 -2.050 1.00 0.00 N ATOM 698 CA TYR B 26 0.343 -2.236 -2.190 1.00 0.00 C ATOM 699 C TYR B 26 -1.162 -2.012 -2.023 1.00 0.00 C ATOM 700 O TYR B 26 -1.921 -2.101 -2.968 1.00 0.00 O ATOM 701 CB TYR B 26 0.783 -1.756 -3.575 1.00 0.00 C ATOM 702 CG TYR B 26 0.240 -0.370 -3.826 1.00 0.00 C ATOM 703 CD1 TYR B 26 0.410 0.636 -2.865 1.00 0.00 C ATOM 704 CD2 TYR B 26 -0.433 -0.089 -5.022 1.00 0.00 C ATOM 705 CE1 TYR B 26 -0.095 1.921 -3.100 1.00 0.00 C ATOM 706 CE2 TYR B 26 -0.938 1.198 -5.258 1.00 0.00 C ATOM 707 CZ TYR B 26 -0.768 2.204 -4.296 1.00 0.00 C ATOM 708 OH TYR B 26 -1.265 3.470 -4.527 1.00 0.00 O ATOM 0 H TYR B 26 1.171 -4.102 -2.815 1.00 0.00 H new ATOM 0 HA TYR B 26 0.884 -1.676 -1.427 1.00 0.00 H new ATOM 0 HB2 TYR B 26 1.871 -1.749 -3.640 1.00 0.00 H new ATOM 0 HB3 TYR B 26 0.423 -2.443 -4.341 1.00 0.00 H new ATOM 0 HD1 TYR B 26 0.930 0.420 -1.943 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -0.563 -0.864 -5.763 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.035 2.695 -2.358 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.457 1.414 -6.180 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.702 3.495 -5.404 1.00 0.00 H new