USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 307 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: B 3 ASN :FLIP amide:sc= -0.0351 F(o=-1.5,f=0.045) USER MOD Set 1.2: B 5 HIS :FLIP no HD1:sc= 0.0801 F(o=-1.3,f=0.045) USER MOD Set 2.1: A 15 GLN : amide:sc= 0.111 X(o=0.089,f=-0.13) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= -0.0221 USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= -0.0348 USER MOD Set 3.2: A 9 SER OG : rot 180:sc= 0.145 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.046 X(o=-0.046,f=-0.15) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0949 F(o=-3.2!,f=-0.095) USER MOD Single : B 1 PHE N :NH3+ -132:sc= -1.19 (180deg=-1.67) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -1.6! C(o=-1.6!,f=-3.2!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N GLN A 5 -6.484 3.876 -6.324 1.00 0.00 N ATOM 61 CA GLN A 5 -7.348 5.048 -6.686 1.00 0.00 C ATOM 62 C GLN A 5 -6.586 6.298 -6.219 1.00 0.00 C ATOM 63 O GLN A 5 -6.766 6.806 -5.129 1.00 0.00 O ATOM 64 CB GLN A 5 -8.712 4.948 -5.956 1.00 0.00 C ATOM 65 CG GLN A 5 -9.601 6.164 -6.364 1.00 0.00 C ATOM 66 CD GLN A 5 -10.811 6.291 -5.433 1.00 0.00 C ATOM 67 OE1 GLN A 5 -10.700 6.733 -4.307 1.00 0.00 O ATOM 68 NE2 GLN A 5 -11.984 5.916 -5.862 1.00 0.00 N ATOM 0 HA GLN A 5 -7.550 5.082 -7.757 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.210 4.014 -6.216 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.561 4.938 -4.877 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.011 7.080 -6.328 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.940 6.044 -7.393 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.087 5.544 -6.806 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.799 5.995 -5.254 1.00 0.00 H new ATOM 77 N CYS A 6 -5.737 6.726 -7.116 1.00 0.00 N ATOM 78 CA CYS A 6 -4.858 7.920 -6.932 1.00 0.00 C ATOM 79 C CYS A 6 -4.642 8.515 -5.515 1.00 0.00 C ATOM 80 O CYS A 6 -5.144 9.574 -5.183 1.00 0.00 O ATOM 81 CB CYS A 6 -5.380 9.031 -7.824 1.00 0.00 C ATOM 82 SG CYS A 6 -5.384 8.867 -9.629 1.00 0.00 S ATOM 0 H CYS A 6 -5.612 6.269 -8.019 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.873 7.527 -7.183 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.409 9.225 -7.520 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.804 9.925 -7.588 1.00 0.00 H new ATOM 87 N CYS A 7 -3.881 7.787 -4.734 1.00 0.00 N ATOM 88 CA CYS A 7 -3.532 8.170 -3.324 1.00 0.00 C ATOM 89 C CYS A 7 -4.741 8.701 -2.574 1.00 0.00 C ATOM 90 O CYS A 7 -4.761 9.786 -2.023 1.00 0.00 O ATOM 91 CB CYS A 7 -2.432 9.240 -3.349 1.00 0.00 C ATOM 92 SG CYS A 7 -1.664 9.622 -1.756 1.00 0.00 S ATOM 0 H CYS A 7 -3.468 6.902 -5.029 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.181 7.278 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.652 8.915 -4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.855 10.158 -3.756 1.00 0.00 H new ATOM 97 N THR A 8 -5.709 7.831 -2.634 1.00 0.00 N ATOM 98 CA THR A 8 -7.049 8.015 -1.998 1.00 0.00 C ATOM 99 C THR A 8 -7.071 9.062 -0.883 1.00 0.00 C ATOM 100 O THR A 8 -7.781 10.045 -0.937 1.00 0.00 O ATOM 101 CB THR A 8 -7.507 6.640 -1.451 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.469 6.186 -0.579 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.555 5.619 -2.590 1.00 0.00 C ATOM 0 H THR A 8 -5.619 6.944 -3.130 1.00 0.00 H new ATOM 0 HA THR A 8 -7.730 8.394 -2.760 1.00 0.00 H new ATOM 0 HB THR A 8 -8.481 6.735 -0.972 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.715 5.315 -0.204 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.878 4.654 -2.200 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.258 5.956 -3.351 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.563 5.519 -3.031 1.00 0.00 H new ATOM 111 N SER A 9 -6.255 8.769 0.093 1.00 0.00 N ATOM 112 CA SER A 9 -6.115 9.641 1.280 1.00 0.00 C ATOM 113 C SER A 9 -4.679 10.157 1.481 1.00 0.00 C ATOM 114 O SER A 9 -4.424 11.322 1.242 1.00 0.00 O ATOM 115 CB SER A 9 -6.650 8.796 2.492 1.00 0.00 C ATOM 116 OG SER A 9 -5.920 7.573 2.478 1.00 0.00 O ATOM 0 H SER A 9 -5.666 7.936 0.111 1.00 0.00 H new ATOM 0 HA SER A 9 -6.692 10.559 1.165 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.501 9.327 3.432 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.720 8.612 2.396 1.00 0.00 H new ATOM 0 HG SER A 9 -6.217 7.006 3.221 1.00 0.00 H new ATOM 122 N ILE A 10 -3.783 9.301 1.898 1.00 0.00 N ATOM 123 CA ILE A 10 -2.354 9.733 2.128 1.00 0.00 C ATOM 124 C ILE A 10 -1.272 8.755 1.594 1.00 0.00 C ATOM 125 O ILE A 10 -0.101 9.043 1.750 1.00 0.00 O ATOM 126 CB ILE A 10 -2.184 9.978 3.695 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.326 10.929 4.193 1.00 0.00 C ATOM 128 CG2 ILE A 10 -0.813 10.644 4.044 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.267 11.185 5.708 1.00 0.00 C ATOM 0 H ILE A 10 -3.971 8.317 2.092 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.184 10.641 1.549 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.230 9.005 4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.257 11.880 3.665 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.292 10.493 3.940 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.744 10.791 5.122 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.000 9.998 3.713 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.738 11.608 3.541 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.081 11.850 5.997 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.365 10.239 6.241 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.313 11.648 5.962 1.00 0.00 H new ATOM 141 N CYS A 11 -1.665 7.662 0.977 1.00 0.00 N ATOM 142 CA CYS A 11 -0.697 6.634 0.419 1.00 0.00 C ATOM 143 C CYS A 11 0.749 6.668 1.019 1.00 0.00 C ATOM 144 O CYS A 11 1.665 7.198 0.414 1.00 0.00 O ATOM 145 CB CYS A 11 -0.630 6.833 -1.116 1.00 0.00 C ATOM 146 SG CYS A 11 -0.035 8.428 -1.742 1.00 0.00 S ATOM 0 H CYS A 11 -2.646 7.426 0.829 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.086 5.656 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.011 6.053 -1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.630 6.668 -1.518 1.00 0.00 H new ATOM 151 N SER A 12 0.905 6.093 2.191 1.00 0.00 N ATOM 152 CA SER A 12 2.222 6.038 2.901 1.00 0.00 C ATOM 153 C SER A 12 2.916 4.687 2.662 1.00 0.00 C ATOM 154 O SER A 12 2.293 3.653 2.538 1.00 0.00 O ATOM 155 CB SER A 12 1.957 6.247 4.413 1.00 0.00 C ATOM 156 OG SER A 12 1.226 5.093 4.821 1.00 0.00 O ATOM 0 H SER A 12 0.144 5.644 2.700 1.00 0.00 H new ATOM 0 HA SER A 12 2.882 6.817 2.519 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.890 6.340 4.968 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.387 7.159 4.592 1.00 0.00 H new ATOM 0 HG SER A 12 1.023 5.156 5.778 1.00 0.00 H new ATOM 162 N LEU A 13 4.209 4.787 2.603 1.00 0.00 N ATOM 163 CA LEU A 13 5.119 3.618 2.380 1.00 0.00 C ATOM 164 C LEU A 13 4.825 2.334 3.154 1.00 0.00 C ATOM 165 O LEU A 13 5.012 1.263 2.612 1.00 0.00 O ATOM 166 CB LEU A 13 6.615 3.995 2.681 1.00 0.00 C ATOM 167 CG LEU A 13 6.939 5.519 2.594 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.612 6.206 3.947 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.441 5.724 2.287 1.00 0.00 C ATOM 0 H LEU A 13 4.703 5.674 2.705 1.00 0.00 H new ATOM 0 HA LEU A 13 4.931 3.395 1.330 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.870 3.641 3.680 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.257 3.461 1.980 1.00 0.00 H new ATOM 0 HG LEU A 13 6.336 5.957 1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.840 7.270 3.880 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.554 6.076 4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.212 5.756 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.658 6.791 2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.039 5.275 3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.686 5.251 1.336 1.00 0.00 H new ATOM 181 N TYR A 14 4.376 2.446 4.377 1.00 0.00 N ATOM 182 CA TYR A 14 4.090 1.202 5.168 1.00 0.00 C ATOM 183 C TYR A 14 2.757 0.651 4.670 1.00 0.00 C ATOM 184 O TYR A 14 2.545 -0.546 4.705 1.00 0.00 O ATOM 185 CB TYR A 14 3.991 1.518 6.681 1.00 0.00 C ATOM 186 CG TYR A 14 4.145 0.213 7.487 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.400 -0.238 7.846 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.037 -0.525 7.871 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.546 -1.403 8.565 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.182 -1.689 8.593 1.00 0.00 C ATOM 191 CZ TYR A 14 4.443 -2.138 8.951 1.00 0.00 C ATOM 192 OH TYR A 14 4.629 -3.302 9.670 1.00 0.00 O ATOM 0 H TYR A 14 4.196 3.326 4.860 1.00 0.00 H new ATOM 0 HA TYR A 14 4.895 0.479 5.035 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.766 2.229 6.967 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.032 1.985 6.904 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.274 0.328 7.560 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.049 -0.184 7.601 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.535 -1.746 8.830 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.308 -2.255 8.882 1.00 0.00 H new ATOM 0 HH TYR A 14 3.759 -3.706 9.869 1.00 0.00 H new ATOM 202 N GLN A 15 1.889 1.529 4.226 1.00 0.00 N ATOM 203 CA GLN A 15 0.566 1.071 3.711 1.00 0.00 C ATOM 204 C GLN A 15 0.905 0.177 2.494 1.00 0.00 C ATOM 205 O GLN A 15 0.190 -0.763 2.207 1.00 0.00 O ATOM 206 CB GLN A 15 -0.271 2.317 3.287 1.00 0.00 C ATOM 207 CG GLN A 15 -1.746 1.972 3.032 1.00 0.00 C ATOM 208 CD GLN A 15 -2.414 3.223 2.439 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.521 4.258 3.067 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.867 3.161 1.217 1.00 0.00 N ATOM 0 H GLN A 15 2.041 2.537 4.199 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.023 0.525 4.448 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.208 3.076 4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.159 2.750 2.384 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.830 1.130 2.345 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.237 1.677 3.959 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.780 2.295 0.684 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.308 3.978 0.794 1.00 0.00 H new ATOM 219 N LEU A 16 2.001 0.484 1.824 1.00 0.00 N ATOM 220 CA LEU A 16 2.397 -0.325 0.630 1.00 0.00 C ATOM 221 C LEU A 16 3.000 -1.646 1.146 1.00 0.00 C ATOM 222 O LEU A 16 2.816 -2.690 0.550 1.00 0.00 O ATOM 223 CB LEU A 16 3.402 0.562 -0.215 1.00 0.00 C ATOM 224 CG LEU A 16 3.590 0.031 -1.658 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.272 0.167 -2.470 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.661 0.891 -2.359 1.00 0.00 C ATOM 0 H LEU A 16 2.629 1.254 2.055 1.00 0.00 H new ATOM 0 HA LEU A 16 1.567 -0.591 -0.025 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.033 1.587 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.369 0.590 0.288 1.00 0.00 H new ATOM 0 HG LEU A 16 3.882 -1.018 -1.610 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.426 -0.212 -3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.484 -0.408 -1.983 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.980 1.216 -2.516 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.807 0.531 -3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.334 1.930 -2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.601 0.820 -1.811 1.00 0.00 H new ATOM 238 N GLU A 17 3.684 -1.572 2.263 1.00 0.00 N ATOM 239 CA GLU A 17 4.305 -2.799 2.845 1.00 0.00 C ATOM 240 C GLU A 17 3.233 -3.655 3.533 1.00 0.00 C ATOM 241 O GLU A 17 3.492 -4.809 3.835 1.00 0.00 O ATOM 242 CB GLU A 17 5.350 -2.420 3.894 1.00 0.00 C ATOM 243 CG GLU A 17 6.490 -1.568 3.278 1.00 0.00 C ATOM 244 CD GLU A 17 7.461 -1.046 4.367 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.330 -1.435 5.519 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.305 -0.258 3.964 1.00 0.00 O ATOM 0 H GLU A 17 3.838 -0.715 2.794 1.00 0.00 H new ATOM 0 HA GLU A 17 4.774 -3.356 2.034 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.873 -1.863 4.700 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.768 -3.324 4.336 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.042 -2.167 2.553 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.063 -0.725 2.735 1.00 0.00 H new ATOM 253 N ASN A 18 2.058 -3.099 3.765 1.00 0.00 N ATOM 254 CA ASN A 18 1.029 -3.953 4.442 1.00 0.00 C ATOM 255 C ASN A 18 0.297 -4.814 3.404 1.00 0.00 C ATOM 256 O ASN A 18 -0.736 -5.393 3.681 1.00 0.00 O ATOM 257 CB ASN A 18 0.013 -3.051 5.207 1.00 0.00 C ATOM 258 CG ASN A 18 -0.640 -3.895 6.312 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.031 -4.385 7.201 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.926 -4.090 6.299 1.00 0.00 N ATOM 0 H ASN A 18 1.781 -2.146 3.529 1.00 0.00 H new ATOM 0 HA ASN A 18 1.524 -4.611 5.156 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.520 -2.188 5.638 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.745 -2.667 4.524 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.364 -4.650 7.030 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.496 -3.683 5.558 1.00 0.00 H new ATOM 267 N TYR A 19 0.878 -4.871 2.230 1.00 0.00 N ATOM 268 CA TYR A 19 0.305 -5.675 1.108 1.00 0.00 C ATOM 269 C TYR A 19 1.197 -6.916 0.914 1.00 0.00 C ATOM 270 O TYR A 19 0.955 -7.716 0.028 1.00 0.00 O ATOM 271 CB TYR A 19 0.312 -4.827 -0.173 1.00 0.00 C ATOM 272 CG TYR A 19 -0.457 -3.496 -0.030 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.509 -3.324 0.857 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.101 -2.428 -0.832 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.170 -2.115 0.933 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.765 -1.225 -0.750 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.797 -1.057 0.126 1.00 0.00 C ATOM 278 OH TYR A 19 -2.429 0.165 0.174 1.00 0.00 O ATOM 0 H TYR A 19 1.744 -4.383 1.999 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.719 -5.976 1.329 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.344 -4.614 -0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.126 -5.406 -0.986 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.813 -4.142 1.493 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.712 -2.539 -1.535 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.986 -1.995 1.630 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.466 -0.405 -1.386 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.014 0.773 -0.473 1.00 0.00 H new ATOM 288 N CYS A 20 2.195 -7.033 1.764 1.00 0.00 N ATOM 289 CA CYS A 20 3.146 -8.174 1.698 1.00 0.00 C ATOM 290 C CYS A 20 2.917 -9.094 2.913 1.00 0.00 C ATOM 291 O CYS A 20 3.100 -10.291 2.805 1.00 0.00 O ATOM 292 CB CYS A 20 4.552 -7.539 1.662 1.00 0.00 C ATOM 293 SG CYS A 20 4.660 -6.014 0.688 1.00 0.00 S ATOM 0 H CYS A 20 2.387 -6.367 2.513 1.00 0.00 H new ATOM 0 HA CYS A 20 3.013 -8.805 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.868 -7.326 2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.255 -8.266 1.256 1.00 0.00 H new ATOM 298 N ASN A 21 2.523 -8.513 4.027 1.00 0.00 N ATOM 299 CA ASN A 21 2.268 -9.304 5.267 1.00 0.00 C ATOM 300 C ASN A 21 0.880 -8.948 5.814 1.00 0.00 C ATOM 301 O ASN A 21 0.618 -8.983 6.994 1.00 0.00 O ATOM 302 CB ASN A 21 3.369 -8.993 6.334 1.00 0.00 C ATOM 303 CG ASN A 21 3.452 -7.513 6.763 1.00 0.00 C ATOM 304 OD1 ASN A 21 2.677 -6.615 6.229 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 4.247 -7.160 7.615 1.00 0.00 N flip ATOM 0 H ASN A 21 2.367 -7.510 4.125 1.00 0.00 H new ATOM 0 HA ASN A 21 2.302 -10.369 5.036 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.182 -9.603 7.218 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.337 -9.297 5.936 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.866 -7.844 8.050 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.294 -6.180 7.894 1.00 0.00 H new ATOM 313 N PHE B 1 5.849 9.304 4.555 1.00 0.00 N ATOM 314 CA PHE B 1 4.854 10.404 4.481 1.00 0.00 C ATOM 315 C PHE B 1 5.060 11.266 3.218 1.00 0.00 C ATOM 316 O PHE B 1 5.847 12.192 3.219 1.00 0.00 O ATOM 317 CB PHE B 1 4.980 11.285 5.762 1.00 0.00 C ATOM 318 CG PHE B 1 4.095 12.538 5.631 1.00 0.00 C ATOM 319 CD1 PHE B 1 2.731 12.437 5.420 1.00 0.00 C ATOM 320 CD2 PHE B 1 4.672 13.793 5.709 1.00 0.00 C ATOM 321 CE1 PHE B 1 1.956 13.574 5.293 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.898 14.929 5.582 1.00 0.00 C ATOM 323 CZ PHE B 1 2.537 14.822 5.371 1.00 0.00 C ATOM 0 H1 PHE B 1 5.362 8.409 4.766 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.345 9.222 3.644 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.538 9.509 5.307 1.00 0.00 H new ATOM 0 HA PHE B 1 3.855 9.972 4.422 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.682 10.710 6.639 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.019 11.578 5.911 1.00 0.00 H new ATOM 0 HD1 PHE B 1 2.269 11.463 5.354 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.736 13.885 5.870 1.00 0.00 H new ATOM 0 HE1 PHE B 1 0.892 13.485 5.132 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.358 15.904 5.648 1.00 0.00 H new ATOM 0 HZ PHE B 1 1.932 15.710 5.268 1.00 0.00 H new ATOM 335 N VAL B 2 4.346 10.919 2.174 1.00 0.00 N ATOM 336 CA VAL B 2 4.445 11.676 0.884 1.00 0.00 C ATOM 337 C VAL B 2 3.056 12.242 0.528 1.00 0.00 C ATOM 338 O VAL B 2 2.045 11.750 0.999 1.00 0.00 O ATOM 339 CB VAL B 2 4.948 10.728 -0.243 1.00 0.00 C ATOM 340 CG1 VAL B 2 6.385 10.264 0.101 1.00 0.00 C ATOM 341 CG2 VAL B 2 4.025 9.494 -0.396 1.00 0.00 C ATOM 0 H VAL B 2 3.692 10.136 2.160 1.00 0.00 H new ATOM 0 HA VAL B 2 5.153 12.498 0.988 1.00 0.00 H new ATOM 0 HB VAL B 2 4.938 11.271 -1.188 1.00 0.00 H new ATOM 0 HG11 VAL B 2 6.750 9.598 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.040 11.132 0.173 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.378 9.734 1.054 1.00 0.00 H new ATOM 0 HG21 VAL B 2 4.404 8.852 -1.191 1.00 0.00 H new ATOM 0 HG22 VAL B 2 4.004 8.937 0.541 1.00 0.00 H new ATOM 0 HG23 VAL B 2 3.016 9.823 -0.645 1.00 0.00 H new ATOM 351 N ASN B 3 3.058 13.263 -0.294 1.00 0.00 N ATOM 352 CA ASN B 3 1.779 13.916 -0.729 1.00 0.00 C ATOM 353 C ASN B 3 1.893 14.198 -2.248 1.00 0.00 C ATOM 354 O ASN B 3 1.512 15.245 -2.738 1.00 0.00 O ATOM 355 CB ASN B 3 1.657 15.184 0.148 1.00 0.00 C ATOM 356 CG ASN B 3 0.285 15.881 0.092 1.00 0.00 C ATOM 357 OD1 ASN B 3 -0.677 15.434 -0.666 1.00 0.00 O flip ATOM 358 ND2 ASN B 3 0.075 16.872 0.763 1.00 0.00 N flip ATOM 0 H ASN B 3 3.902 13.679 -0.688 1.00 0.00 H new ATOM 0 HA ASN B 3 0.880 13.314 -0.598 1.00 0.00 H new ATOM 0 HB2 ASN B 3 1.869 14.914 1.183 1.00 0.00 H new ATOM 0 HB3 ASN B 3 2.423 15.896 -0.160 1.00 0.00 H new ATOM 0 HD21 ASN B 3 0.809 17.245 1.366 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -0.835 17.331 0.724 1.00 0.00 H new ATOM 365 N GLN B 4 2.420 13.212 -2.934 1.00 0.00 N ATOM 366 CA GLN B 4 2.636 13.258 -4.422 1.00 0.00 C ATOM 367 C GLN B 4 1.543 12.380 -5.116 1.00 0.00 C ATOM 368 O GLN B 4 1.881 11.568 -5.947 1.00 0.00 O ATOM 369 CB GLN B 4 4.105 12.740 -4.644 1.00 0.00 C ATOM 370 CG GLN B 4 4.512 12.482 -6.129 1.00 0.00 C ATOM 371 CD GLN B 4 5.984 12.039 -6.176 1.00 0.00 C ATOM 372 OE1 GLN B 4 6.390 11.127 -5.477 1.00 0.00 O ATOM 373 NE2 GLN B 4 6.816 12.639 -6.979 1.00 0.00 N ATOM 0 H GLN B 4 2.723 12.337 -2.506 1.00 0.00 H new ATOM 0 HA GLN B 4 2.537 14.252 -4.858 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.796 13.467 -4.218 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.233 11.813 -4.085 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.874 11.714 -6.566 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.372 13.387 -6.720 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.492 13.404 -7.571 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.792 12.344 -7.016 1.00 0.00 H new ATOM 382 N HIS B 5 0.276 12.562 -4.772 1.00 0.00 N ATOM 383 CA HIS B 5 -0.896 11.811 -5.330 1.00 0.00 C ATOM 384 C HIS B 5 -0.625 11.061 -6.616 1.00 0.00 C ATOM 385 O HIS B 5 -0.943 11.451 -7.722 1.00 0.00 O ATOM 386 CB HIS B 5 -2.080 12.799 -5.570 1.00 0.00 C ATOM 387 CG HIS B 5 -2.633 13.350 -4.244 1.00 0.00 C ATOM 388 ND1 HIS B 5 -2.059 13.538 -2.994 1.00 0.00 N flip ATOM 389 CD2 HIS B 5 -3.846 13.768 -4.100 1.00 0.00 C flip ATOM 390 CE1 HIS B 5 -2.939 14.051 -2.160 1.00 0.00 C flip ATOM 391 NE2 HIS B 5 -4.024 14.179 -2.882 1.00 0.00 N flip ATOM 0 H HIS B 5 0.001 13.254 -4.075 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.135 11.055 -4.582 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -1.744 13.625 -6.197 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -2.876 12.290 -6.114 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -4.598 13.775 -4.875 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -2.799 14.307 -1.120 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -4.904 14.556 -2.529 1.00 0.00 H new ATOM 399 N LEU B 6 -0.010 9.953 -6.325 1.00 0.00 N ATOM 400 CA LEU B 6 0.404 8.970 -7.381 1.00 0.00 C ATOM 401 C LEU B 6 -0.860 8.223 -7.823 1.00 0.00 C ATOM 402 O LEU B 6 -1.715 7.970 -6.995 1.00 0.00 O ATOM 403 CB LEU B 6 1.409 7.921 -6.809 1.00 0.00 C ATOM 404 CG LEU B 6 2.636 8.568 -6.122 1.00 0.00 C ATOM 405 CD1 LEU B 6 2.374 8.719 -4.602 1.00 0.00 C ATOM 406 CD2 LEU B 6 3.874 7.662 -6.301 1.00 0.00 C ATOM 0 H LEU B 6 0.233 9.673 -5.375 1.00 0.00 H new ATOM 0 HA LEU B 6 0.884 9.500 -8.203 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.892 7.285 -6.091 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.751 7.276 -7.618 1.00 0.00 H new ATOM 0 HG LEU B 6 2.808 9.544 -6.575 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.242 9.175 -4.127 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.500 9.351 -4.444 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.195 7.737 -4.164 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.735 8.122 -5.816 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.681 6.689 -5.850 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.081 7.535 -7.364 1.00 0.00 H new ATOM 418 N CYS B 7 -0.948 7.883 -9.090 1.00 0.00 N ATOM 419 CA CYS B 7 -2.160 7.157 -9.581 1.00 0.00 C ATOM 420 C CYS B 7 -1.907 5.702 -9.991 1.00 0.00 C ATOM 421 O CYS B 7 -0.905 5.351 -10.584 1.00 0.00 O ATOM 422 CB CYS B 7 -2.741 7.976 -10.759 1.00 0.00 C ATOM 423 SG CYS B 7 -3.575 9.508 -10.269 1.00 0.00 S ATOM 0 H CYS B 7 -0.239 8.076 -9.797 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.867 7.080 -8.755 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.933 8.221 -11.448 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.447 7.351 -11.306 1.00 0.00 H new ATOM 428 N GLY B 8 -2.894 4.922 -9.621 1.00 0.00 N ATOM 429 CA GLY B 8 -2.982 3.441 -9.843 1.00 0.00 C ATOM 430 C GLY B 8 -1.838 2.694 -10.575 1.00 0.00 C ATOM 431 O GLY B 8 -1.250 1.823 -9.968 1.00 0.00 O ATOM 0 H GLY B 8 -3.711 5.289 -9.132 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.100 2.974 -8.865 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.900 3.251 -10.399 1.00 0.00 H new ATOM 435 N SER B 9 -1.525 3.015 -11.810 1.00 0.00 N ATOM 436 CA SER B 9 -0.423 2.297 -12.538 1.00 0.00 C ATOM 437 C SER B 9 0.944 2.182 -11.839 1.00 0.00 C ATOM 438 O SER B 9 1.668 1.227 -12.042 1.00 0.00 O ATOM 439 CB SER B 9 -0.232 2.990 -13.903 1.00 0.00 C ATOM 440 OG SER B 9 -1.451 2.714 -14.579 1.00 0.00 O ATOM 0 H SER B 9 -1.987 3.747 -12.349 1.00 0.00 H new ATOM 0 HA SER B 9 -0.761 1.263 -12.603 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.067 4.062 -13.791 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.627 2.590 -14.441 1.00 0.00 H new ATOM 0 HG SER B 9 -1.430 3.120 -15.471 1.00 0.00 H new ATOM 446 N HIS B 10 1.254 3.148 -11.023 1.00 0.00 N ATOM 447 CA HIS B 10 2.550 3.170 -10.287 1.00 0.00 C ATOM 448 C HIS B 10 2.346 2.590 -8.902 1.00 0.00 C ATOM 449 O HIS B 10 3.292 2.114 -8.307 1.00 0.00 O ATOM 450 CB HIS B 10 3.029 4.630 -10.263 1.00 0.00 C ATOM 451 CG HIS B 10 3.044 5.063 -11.743 1.00 0.00 C ATOM 452 ND1 HIS B 10 1.968 5.268 -12.438 1.00 0.00 N ATOM 453 CD2 HIS B 10 4.078 5.312 -12.637 1.00 0.00 C ATOM 454 CE1 HIS B 10 2.278 5.604 -13.650 1.00 0.00 C ATOM 455 NE2 HIS B 10 3.579 5.641 -13.819 1.00 0.00 N ATOM 0 H HIS B 10 0.648 3.945 -10.830 1.00 0.00 H new ATOM 0 HA HIS B 10 3.314 2.560 -10.768 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.359 5.257 -9.674 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.020 4.714 -9.816 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.130 5.247 -12.403 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.557 5.826 -14.423 1.00 0.00 H new ATOM 0 HE2 HIS B 10 4.091 5.872 -14.670 1.00 0.00 H new ATOM 463 N LEU B 11 1.124 2.624 -8.425 1.00 0.00 N ATOM 464 CA LEU B 11 0.859 2.050 -7.070 1.00 0.00 C ATOM 465 C LEU B 11 0.813 0.540 -7.330 1.00 0.00 C ATOM 466 O LEU B 11 1.089 -0.235 -6.438 1.00 0.00 O ATOM 467 CB LEU B 11 -0.514 2.489 -6.488 1.00 0.00 C ATOM 468 CG LEU B 11 -0.563 3.990 -6.076 1.00 0.00 C ATOM 469 CD1 LEU B 11 0.472 4.331 -4.976 1.00 0.00 C ATOM 470 CD2 LEU B 11 -0.343 4.883 -7.285 1.00 0.00 C ATOM 0 H LEU B 11 0.314 3.016 -8.905 1.00 0.00 H new ATOM 0 HA LEU B 11 1.612 2.376 -6.352 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.291 2.298 -7.228 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.744 1.874 -5.618 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.556 4.173 -5.665 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.399 5.389 -4.723 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.271 3.731 -4.089 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.476 4.114 -5.341 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.381 5.928 -6.977 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.632 4.669 -7.723 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.122 4.694 -8.024 1.00 0.00 H new ATOM 482 N VAL B 12 0.481 0.159 -8.544 1.00 0.00 N ATOM 483 CA VAL B 12 0.417 -1.282 -8.878 1.00 0.00 C ATOM 484 C VAL B 12 1.829 -1.752 -9.195 1.00 0.00 C ATOM 485 O VAL B 12 2.207 -2.777 -8.659 1.00 0.00 O ATOM 486 CB VAL B 12 -0.571 -1.486 -10.088 1.00 0.00 C ATOM 487 CG1 VAL B 12 0.066 -1.830 -11.466 1.00 0.00 C ATOM 488 CG2 VAL B 12 -1.528 -2.632 -9.718 1.00 0.00 C ATOM 0 H VAL B 12 0.253 0.792 -9.310 1.00 0.00 H new ATOM 0 HA VAL B 12 0.036 -1.875 -8.046 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.051 -0.518 -10.231 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.720 -1.945 -12.212 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.738 -1.026 -11.767 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.628 -2.761 -11.385 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.228 -2.800 -10.537 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.954 -3.541 -9.538 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.081 -2.368 -8.817 1.00 0.00 H new ATOM 498 N GLU B 13 2.578 -1.030 -10.010 1.00 0.00 N ATOM 499 CA GLU B 13 3.969 -1.520 -10.308 1.00 0.00 C ATOM 500 C GLU B 13 4.737 -1.614 -8.952 1.00 0.00 C ATOM 501 O GLU B 13 5.520 -2.517 -8.697 1.00 0.00 O ATOM 502 CB GLU B 13 4.720 -0.532 -11.291 1.00 0.00 C ATOM 503 CG GLU B 13 5.748 -1.324 -12.176 1.00 0.00 C ATOM 504 CD GLU B 13 6.698 -2.184 -11.320 1.00 0.00 C ATOM 505 OE1 GLU B 13 7.533 -1.584 -10.661 1.00 0.00 O ATOM 506 OE2 GLU B 13 6.529 -3.394 -11.371 1.00 0.00 O ATOM 0 H GLU B 13 2.300 -0.160 -10.464 1.00 0.00 H new ATOM 0 HA GLU B 13 3.923 -2.494 -10.796 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.997 -0.022 -11.928 1.00 0.00 H new ATOM 0 HB3 GLU B 13 5.239 0.237 -10.719 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.209 -1.964 -12.875 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.331 -0.622 -12.772 1.00 0.00 H new ATOM 513 N ALA B 14 4.439 -0.660 -8.097 1.00 0.00 N ATOM 514 CA ALA B 14 5.099 -0.597 -6.771 1.00 0.00 C ATOM 515 C ALA B 14 4.643 -1.698 -5.827 1.00 0.00 C ATOM 516 O ALA B 14 5.490 -2.369 -5.293 1.00 0.00 O ATOM 517 CB ALA B 14 4.816 0.788 -6.193 1.00 0.00 C ATOM 0 H ALA B 14 3.759 0.080 -8.273 1.00 0.00 H new ATOM 0 HA ALA B 14 6.170 -0.758 -6.892 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.286 0.876 -5.213 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.220 1.550 -6.859 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.740 0.928 -6.093 1.00 0.00 H new ATOM 523 N LEU B 15 3.365 -1.889 -5.632 1.00 0.00 N ATOM 524 CA LEU B 15 2.943 -2.984 -4.691 1.00 0.00 C ATOM 525 C LEU B 15 3.383 -4.357 -5.207 1.00 0.00 C ATOM 526 O LEU B 15 3.854 -5.174 -4.432 1.00 0.00 O ATOM 527 CB LEU B 15 1.357 -2.842 -4.486 1.00 0.00 C ATOM 528 CG LEU B 15 0.572 -4.041 -3.850 1.00 0.00 C ATOM 529 CD1 LEU B 15 -0.917 -3.599 -3.707 1.00 0.00 C ATOM 530 CD2 LEU B 15 0.523 -5.297 -4.745 1.00 0.00 C ATOM 0 H LEU B 15 2.611 -1.356 -6.065 1.00 0.00 H new ATOM 0 HA LEU B 15 3.431 -2.891 -3.721 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.181 -1.964 -3.864 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.914 -2.636 -5.461 1.00 0.00 H new ATOM 0 HG LEU B 15 1.079 -4.285 -2.917 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.497 -4.410 -3.266 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.976 -2.721 -3.064 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.321 -3.357 -4.690 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.036 -6.083 -4.238 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.033 -5.053 -5.688 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.538 -5.643 -4.942 1.00 0.00 H new ATOM 542 N TYR B 16 3.236 -4.548 -6.495 1.00 0.00 N ATOM 543 CA TYR B 16 3.610 -5.836 -7.146 1.00 0.00 C ATOM 544 C TYR B 16 5.042 -6.227 -6.723 1.00 0.00 C ATOM 545 O TYR B 16 5.291 -7.386 -6.453 1.00 0.00 O ATOM 546 CB TYR B 16 3.599 -5.721 -8.707 1.00 0.00 C ATOM 547 CG TYR B 16 2.374 -6.266 -9.465 1.00 0.00 C ATOM 548 CD1 TYR B 16 1.910 -7.558 -9.306 1.00 0.00 C ATOM 549 CD2 TYR B 16 1.725 -5.430 -10.353 1.00 0.00 C ATOM 550 CE1 TYR B 16 0.822 -8.006 -10.032 1.00 0.00 C ATOM 551 CE2 TYR B 16 0.641 -5.874 -11.081 1.00 0.00 C ATOM 552 CZ TYR B 16 0.176 -7.165 -10.922 1.00 0.00 C ATOM 553 OH TYR B 16 -0.914 -7.604 -11.650 1.00 0.00 O ATOM 0 H TYR B 16 2.863 -3.846 -7.135 1.00 0.00 H new ATOM 0 HA TYR B 16 2.879 -6.582 -6.833 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.709 -4.668 -8.965 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.482 -6.236 -9.086 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.401 -8.222 -8.610 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.071 -4.415 -10.479 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.473 -9.020 -9.904 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.153 -5.209 -11.779 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.239 -6.878 -12.222 1.00 0.00 H new ATOM 563 N LEU B 17 5.931 -5.249 -6.667 1.00 0.00 N ATOM 564 CA LEU B 17 7.350 -5.580 -6.277 1.00 0.00 C ATOM 565 C LEU B 17 7.686 -5.367 -4.788 1.00 0.00 C ATOM 566 O LEU B 17 8.355 -6.209 -4.220 1.00 0.00 O ATOM 567 CB LEU B 17 8.338 -4.732 -7.187 1.00 0.00 C ATOM 568 CG LEU B 17 9.873 -4.761 -6.771 1.00 0.00 C ATOM 569 CD1 LEU B 17 10.197 -3.835 -5.553 1.00 0.00 C ATOM 570 CD2 LEU B 17 10.390 -6.210 -6.522 1.00 0.00 C ATOM 0 H LEU B 17 5.743 -4.267 -6.868 1.00 0.00 H new ATOM 0 HA LEU B 17 7.471 -6.651 -6.439 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.254 -5.092 -8.212 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.002 -3.695 -7.185 1.00 0.00 H new ATOM 0 HG LEU B 17 10.412 -4.357 -7.628 1.00 0.00 H new ATOM 0 HD11 LEU B 17 11.260 -3.900 -5.319 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.942 -2.805 -5.801 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.615 -4.154 -4.688 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.443 -6.177 -6.241 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.814 -6.669 -5.719 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.276 -6.799 -7.432 1.00 0.00 H new ATOM 582 N VAL B 18 7.243 -4.287 -4.177 1.00 0.00 N ATOM 583 CA VAL B 18 7.549 -4.024 -2.734 1.00 0.00 C ATOM 584 C VAL B 18 7.303 -5.272 -1.900 1.00 0.00 C ATOM 585 O VAL B 18 7.914 -5.469 -0.870 1.00 0.00 O ATOM 586 CB VAL B 18 6.670 -2.827 -2.246 1.00 0.00 C ATOM 587 CG1 VAL B 18 6.712 -2.691 -0.700 1.00 0.00 C ATOM 588 CG2 VAL B 18 7.264 -1.533 -2.837 1.00 0.00 C ATOM 0 H VAL B 18 6.675 -3.569 -4.627 1.00 0.00 H new ATOM 0 HA VAL B 18 8.601 -3.763 -2.618 1.00 0.00 H new ATOM 0 HB VAL B 18 5.641 -2.997 -2.563 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.091 -1.850 -0.392 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.335 -3.606 -0.244 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.739 -2.521 -0.377 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.670 -0.679 -2.513 1.00 0.00 H new ATOM 0 HG22 VAL B 18 8.291 -1.413 -2.491 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.252 -1.591 -3.925 1.00 0.00 H new ATOM 598 N CYS B 19 6.400 -6.075 -2.395 1.00 0.00 N ATOM 599 CA CYS B 19 6.072 -7.322 -1.677 1.00 0.00 C ATOM 600 C CYS B 19 6.884 -8.554 -2.079 1.00 0.00 C ATOM 601 O CYS B 19 7.173 -9.367 -1.219 1.00 0.00 O ATOM 602 CB CYS B 19 4.587 -7.533 -1.883 1.00 0.00 C ATOM 603 SG CYS B 19 3.550 -6.374 -0.961 1.00 0.00 S ATOM 0 H CYS B 19 5.883 -5.916 -3.260 1.00 0.00 H new ATOM 0 HA CYS B 19 6.342 -7.203 -0.628 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.361 -7.442 -2.945 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.330 -8.550 -1.588 1.00 0.00 H new ATOM 608 N GLY B 20 7.237 -8.697 -3.330 1.00 0.00 N ATOM 609 CA GLY B 20 8.027 -9.891 -3.735 1.00 0.00 C ATOM 610 C GLY B 20 7.073 -11.073 -4.018 1.00 0.00 C ATOM 611 O GLY B 20 7.213 -11.701 -5.052 1.00 0.00 O ATOM 0 H GLY B 20 7.014 -8.044 -4.081 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.616 -9.665 -4.624 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.730 -10.159 -2.946 1.00 0.00 H new ATOM 615 N GLU B 21 6.147 -11.351 -3.116 1.00 0.00 N ATOM 616 CA GLU B 21 5.180 -12.487 -3.322 1.00 0.00 C ATOM 617 C GLU B 21 3.761 -12.112 -2.823 1.00 0.00 C ATOM 618 O GLU B 21 2.971 -12.961 -2.448 1.00 0.00 O ATOM 619 CB GLU B 21 5.779 -13.727 -2.555 1.00 0.00 C ATOM 620 CG GLU B 21 5.496 -13.683 -1.022 1.00 0.00 C ATOM 621 CD GLU B 21 5.933 -12.342 -0.394 1.00 0.00 C ATOM 622 OE1 GLU B 21 7.135 -12.176 -0.231 1.00 0.00 O ATOM 623 OE2 GLU B 21 5.041 -11.554 -0.121 1.00 0.00 O ATOM 0 H GLU B 21 6.021 -10.837 -2.244 1.00 0.00 H new ATOM 0 HA GLU B 21 5.061 -12.722 -4.380 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.360 -14.643 -2.971 1.00 0.00 H new ATOM 0 HB3 GLU B 21 6.856 -13.765 -2.720 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.432 -13.837 -0.845 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.023 -14.502 -0.532 1.00 0.00 H new ATOM 630 N ARG B 22 3.533 -10.828 -2.859 1.00 0.00 N ATOM 631 CA ARG B 22 2.254 -10.128 -2.444 1.00 0.00 C ATOM 632 C ARG B 22 0.930 -10.946 -2.417 1.00 0.00 C ATOM 633 O ARG B 22 0.758 -11.898 -3.153 1.00 0.00 O ATOM 634 CB ARG B 22 2.109 -8.890 -3.378 1.00 0.00 C ATOM 635 CG ARG B 22 1.350 -9.204 -4.674 1.00 0.00 C ATOM 636 CD ARG B 22 2.189 -10.173 -5.539 1.00 0.00 C ATOM 637 NE ARG B 22 1.467 -10.374 -6.827 1.00 0.00 N ATOM 638 CZ ARG B 22 1.319 -11.570 -7.320 1.00 0.00 C ATOM 639 NH1 ARG B 22 0.713 -12.496 -6.630 1.00 0.00 N ATOM 640 NH2 ARG B 22 1.789 -11.791 -8.514 1.00 0.00 N ATOM 0 H ARG B 22 4.241 -10.171 -3.188 1.00 0.00 H new ATOM 0 HA ARG B 22 2.377 -9.890 -1.387 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.589 -8.096 -2.842 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.100 -8.511 -3.626 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.383 -9.650 -4.443 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.153 -8.284 -5.225 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.183 -9.763 -5.718 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.325 -11.124 -5.025 1.00 0.00 H new ATOM 0 HE ARG B 22 1.086 -9.570 -7.326 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.352 -12.285 -5.700 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.600 -13.431 -7.021 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.252 -11.041 -9.027 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.694 -12.714 -8.937 1.00 0.00 H new ATOM 654 N GLY B 23 0.027 -10.514 -1.570 1.00 0.00 N ATOM 655 CA GLY B 23 -1.305 -11.185 -1.423 1.00 0.00 C ATOM 656 C GLY B 23 -2.480 -10.262 -1.860 1.00 0.00 C ATOM 657 O GLY B 23 -3.352 -10.027 -1.044 1.00 0.00 O ATOM 0 H GLY B 23 0.160 -9.707 -0.961 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.319 -12.096 -2.021 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.447 -11.484 -0.384 1.00 0.00 H new ATOM 661 N PHE B 24 -2.513 -9.756 -3.083 1.00 0.00 N ATOM 662 CA PHE B 24 -3.636 -8.876 -3.514 1.00 0.00 C ATOM 663 C PHE B 24 -4.225 -9.548 -4.808 1.00 0.00 C ATOM 664 O PHE B 24 -3.712 -10.577 -5.213 1.00 0.00 O ATOM 665 CB PHE B 24 -3.028 -7.441 -3.781 1.00 0.00 C ATOM 666 CG PHE B 24 -2.442 -7.195 -5.195 1.00 0.00 C ATOM 667 CD1 PHE B 24 -1.652 -8.117 -5.854 1.00 0.00 C ATOM 668 CD2 PHE B 24 -2.711 -5.981 -5.807 1.00 0.00 C ATOM 669 CE1 PHE B 24 -1.140 -7.823 -7.102 1.00 0.00 C ATOM 670 CE2 PHE B 24 -2.199 -5.689 -7.052 1.00 0.00 C ATOM 671 CZ PHE B 24 -1.410 -6.613 -7.700 1.00 0.00 C ATOM 0 H PHE B 24 -1.802 -9.923 -3.795 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.434 -8.761 -2.780 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.807 -6.700 -3.600 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.241 -7.261 -3.049 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.435 -9.069 -5.392 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.330 -5.255 -5.301 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.523 -8.548 -7.613 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.416 -4.739 -7.518 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.004 -6.389 -8.675 1.00 0.00 H new ATOM 681 N PHE B 25 -5.252 -9.007 -5.429 1.00 0.00 N ATOM 682 CA PHE B 25 -5.834 -9.614 -6.669 1.00 0.00 C ATOM 683 C PHE B 25 -5.945 -8.440 -7.646 1.00 0.00 C ATOM 684 O PHE B 25 -6.509 -7.425 -7.285 1.00 0.00 O ATOM 685 CB PHE B 25 -7.276 -10.163 -6.475 1.00 0.00 C ATOM 686 CG PHE B 25 -7.508 -11.099 -5.271 1.00 0.00 C ATOM 687 CD1 PHE B 25 -7.104 -12.420 -5.290 1.00 0.00 C ATOM 688 CD2 PHE B 25 -8.162 -10.619 -4.150 1.00 0.00 C ATOM 689 CE1 PHE B 25 -7.344 -13.244 -4.205 1.00 0.00 C ATOM 690 CE2 PHE B 25 -8.404 -11.439 -3.062 1.00 0.00 C ATOM 691 CZ PHE B 25 -7.997 -12.755 -3.093 1.00 0.00 C ATOM 0 H PHE B 25 -5.718 -8.154 -5.120 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.211 -10.449 -6.990 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.953 -9.314 -6.380 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.560 -10.698 -7.381 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.597 -12.813 -6.159 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.488 -9.590 -4.124 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.019 -14.274 -4.229 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.910 -11.049 -2.191 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.189 -13.401 -2.249 1.00 0.00 H new