USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 300 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 8 THR OG1 : rot -130:sc= 0.955 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.488 X(o=0.49,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.97 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.142 F(o=-0.76,f=-0.14) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : B 4 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.94 K(o=-0.94,f=-2.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N GLU A 4 4.035 -1.232 8.285 1.00 0.00 N ATOM 43 CA GLU A 4 5.094 -1.842 9.122 1.00 0.00 C ATOM 44 C GLU A 4 5.787 -2.938 8.301 1.00 0.00 C ATOM 45 O GLU A 4 6.940 -3.256 8.511 1.00 0.00 O ATOM 46 CB GLU A 4 4.431 -2.411 10.378 1.00 0.00 C ATOM 47 CG GLU A 4 5.081 -3.732 10.788 1.00 0.00 C ATOM 48 CD GLU A 4 4.785 -4.023 12.262 1.00 0.00 C ATOM 49 OE1 GLU A 4 3.770 -3.551 12.748 1.00 0.00 O ATOM 50 OE2 GLU A 4 5.578 -4.716 12.879 1.00 0.00 O ATOM 0 HA GLU A 4 5.847 -1.114 9.424 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.512 -1.693 11.194 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.368 -2.566 10.194 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.702 -4.542 10.165 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.158 -3.683 10.627 1.00 0.00 H new ATOM 57 N GLN A 5 5.084 -3.504 7.358 1.00 0.00 N ATOM 58 CA GLN A 5 5.683 -4.566 6.505 1.00 0.00 C ATOM 59 C GLN A 5 5.971 -3.994 5.112 1.00 0.00 C ATOM 60 O GLN A 5 6.901 -4.398 4.443 1.00 0.00 O ATOM 61 CB GLN A 5 4.700 -5.732 6.388 1.00 0.00 C ATOM 62 CG GLN A 5 5.465 -7.025 6.090 1.00 0.00 C ATOM 63 CD GLN A 5 5.183 -7.467 4.653 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.292 -8.258 4.412 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.910 -6.988 3.682 1.00 0.00 N ATOM 0 H GLN A 5 4.114 -3.274 7.142 1.00 0.00 H new ATOM 0 HA GLN A 5 6.613 -4.918 6.952 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.135 -5.838 7.314 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.979 -5.534 5.595 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.534 -6.867 6.230 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.164 -7.807 6.788 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.658 -6.324 3.884 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.731 -7.277 2.720 1.00 0.00 H new ATOM 74 N CYS A 6 5.172 -3.059 4.669 1.00 0.00 N ATOM 75 CA CYS A 6 5.377 -2.461 3.330 1.00 0.00 C ATOM 76 C CYS A 6 6.074 -1.101 3.483 1.00 0.00 C ATOM 77 O CYS A 6 6.195 -0.334 2.548 1.00 0.00 O ATOM 78 CB CYS A 6 4.003 -2.309 2.683 1.00 0.00 C ATOM 79 SG CYS A 6 3.441 -3.945 2.147 1.00 0.00 S ATOM 0 H CYS A 6 4.379 -2.684 5.189 1.00 0.00 H new ATOM 0 HA CYS A 6 6.009 -3.089 2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.296 -1.878 3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.057 -1.629 1.833 1.00 0.00 H new ATOM 84 N CYS A 7 6.547 -0.821 4.668 1.00 0.00 N ATOM 85 CA CYS A 7 7.261 0.457 4.942 1.00 0.00 C ATOM 86 C CYS A 7 8.663 0.113 5.453 1.00 0.00 C ATOM 87 O CYS A 7 9.613 0.835 5.221 1.00 0.00 O ATOM 88 CB CYS A 7 6.505 1.269 6.003 1.00 0.00 C ATOM 89 SG CYS A 7 7.410 2.803 6.335 1.00 0.00 S ATOM 0 H CYS A 7 6.466 -1.440 5.475 1.00 0.00 H new ATOM 0 HA CYS A 7 7.322 1.056 4.033 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.497 1.495 5.655 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.403 0.687 6.919 1.00 0.00 H new ATOM 94 N THR A 8 8.807 -1.004 6.128 1.00 0.00 N ATOM 95 CA THR A 8 10.152 -1.405 6.623 1.00 0.00 C ATOM 96 C THR A 8 10.789 -2.339 5.591 1.00 0.00 C ATOM 97 O THR A 8 11.965 -2.639 5.645 1.00 0.00 O ATOM 98 CB THR A 8 10.014 -2.139 7.960 1.00 0.00 C ATOM 99 OG1 THR A 8 9.235 -3.312 7.776 1.00 0.00 O ATOM 100 CG2 THR A 8 9.332 -1.225 8.979 1.00 0.00 C ATOM 0 H THR A 8 8.050 -1.650 6.354 1.00 0.00 H new ATOM 0 HA THR A 8 10.774 -0.522 6.767 1.00 0.00 H new ATOM 0 HB THR A 8 11.003 -2.413 8.328 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.526 -3.343 8.451 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.235 -1.749 9.930 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.932 -0.326 9.120 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.343 -0.948 8.614 1.00 0.00 H new ATOM 108 N SER A 9 10.013 -2.792 4.642 1.00 0.00 N ATOM 109 CA SER A 9 10.556 -3.698 3.594 1.00 0.00 C ATOM 110 C SER A 9 10.135 -3.166 2.215 1.00 0.00 C ATOM 111 O SER A 9 10.437 -2.042 1.867 1.00 0.00 O ATOM 112 CB SER A 9 10.015 -5.115 3.812 1.00 0.00 C ATOM 113 OG SER A 9 10.258 -5.507 5.158 1.00 0.00 O ATOM 0 H SER A 9 9.022 -2.571 4.549 1.00 0.00 H new ATOM 0 HA SER A 9 11.644 -3.731 3.650 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.946 -5.146 3.599 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.497 -5.811 3.125 1.00 0.00 H new ATOM 0 HG SER A 9 9.912 -6.412 5.303 1.00 0.00 H new ATOM 119 N ILE A 10 9.447 -3.948 1.422 1.00 0.00 N ATOM 120 CA ILE A 10 9.034 -3.451 0.078 1.00 0.00 C ATOM 121 C ILE A 10 7.599 -3.905 -0.229 1.00 0.00 C ATOM 122 O ILE A 10 7.186 -4.989 0.133 1.00 0.00 O ATOM 123 CB ILE A 10 10.009 -4.005 -0.979 1.00 0.00 C ATOM 124 CG1 ILE A 10 11.136 -2.998 -1.206 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.287 -4.251 -2.309 1.00 0.00 C ATOM 126 CD1 ILE A 10 12.079 -3.002 -0.001 1.00 0.00 C ATOM 0 H ILE A 10 9.156 -4.900 1.645 1.00 0.00 H new ATOM 0 HA ILE A 10 9.061 -2.361 0.061 1.00 0.00 H new ATOM 0 HB ILE A 10 10.412 -4.950 -0.615 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.686 -3.251 -2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.722 -2.001 -1.353 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.995 -4.642 -3.040 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.484 -4.973 -2.159 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.868 -3.313 -2.675 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.882 -2.283 -0.165 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.524 -2.728 0.896 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.504 -3.998 0.125 1.00 0.00 H new ATOM 138 N CYS A 11 6.851 -3.085 -0.920 1.00 0.00 N ATOM 139 CA CYS A 11 5.454 -3.463 -1.287 1.00 0.00 C ATOM 140 C CYS A 11 5.252 -3.192 -2.779 1.00 0.00 C ATOM 141 O CYS A 11 5.431 -2.088 -3.253 1.00 0.00 O ATOM 142 CB CYS A 11 4.455 -2.671 -0.450 1.00 0.00 C ATOM 143 SG CYS A 11 3.180 -3.813 0.147 1.00 0.00 S ATOM 0 H CYS A 11 7.149 -2.166 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 11 5.288 -4.521 -1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.959 -2.192 0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.005 -1.878 -1.046 1.00 0.00 H new ATOM 148 N SER A 12 4.909 -4.207 -3.529 1.00 0.00 N ATOM 149 CA SER A 12 4.731 -4.032 -5.000 1.00 0.00 C ATOM 150 C SER A 12 3.384 -3.387 -5.303 1.00 0.00 C ATOM 151 O SER A 12 2.450 -3.457 -4.531 1.00 0.00 O ATOM 152 CB SER A 12 4.796 -5.397 -5.686 1.00 0.00 C ATOM 153 OG SER A 12 4.534 -6.416 -4.730 1.00 0.00 O ATOM 0 H SER A 12 4.744 -5.153 -3.184 1.00 0.00 H new ATOM 0 HA SER A 12 5.526 -3.386 -5.373 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.067 -5.445 -6.495 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.779 -5.546 -6.133 1.00 0.00 H new ATOM 0 HG SER A 12 4.573 -7.292 -5.167 1.00 0.00 H new ATOM 159 N LEU A 13 3.293 -2.758 -6.437 1.00 0.00 N ATOM 160 CA LEU A 13 2.029 -2.088 -6.841 1.00 0.00 C ATOM 161 C LEU A 13 0.903 -3.113 -6.968 1.00 0.00 C ATOM 162 O LEU A 13 -0.251 -2.759 -7.110 1.00 0.00 O ATOM 163 CB LEU A 13 2.242 -1.414 -8.190 1.00 0.00 C ATOM 164 CG LEU A 13 2.666 -2.479 -9.194 1.00 0.00 C ATOM 165 CD1 LEU A 13 2.036 -2.184 -10.551 1.00 0.00 C ATOM 166 CD2 LEU A 13 4.189 -2.482 -9.328 1.00 0.00 C ATOM 0 H LEU A 13 4.053 -2.678 -7.113 1.00 0.00 H new ATOM 0 HA LEU A 13 1.755 -1.352 -6.085 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.325 -0.925 -8.519 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.006 -0.640 -8.112 1.00 0.00 H new ATOM 0 HG LEU A 13 2.332 -3.456 -8.844 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.341 -2.947 -11.267 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.950 -2.188 -10.457 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.366 -1.206 -10.901 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.490 -3.245 -10.047 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.526 -1.505 -9.674 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.639 -2.699 -8.359 1.00 0.00 H new ATOM 178 N TYR A 14 1.210 -4.379 -6.900 1.00 0.00 N ATOM 179 CA TYR A 14 0.132 -5.392 -7.001 1.00 0.00 C ATOM 180 C TYR A 14 -0.147 -5.856 -5.594 1.00 0.00 C ATOM 181 O TYR A 14 -1.270 -6.100 -5.199 1.00 0.00 O ATOM 182 CB TYR A 14 0.595 -6.559 -7.876 1.00 0.00 C ATOM 183 CG TYR A 14 -0.314 -7.745 -7.660 1.00 0.00 C ATOM 184 CD1 TYR A 14 -1.637 -7.707 -8.121 1.00 0.00 C ATOM 185 CD2 TYR A 14 0.166 -8.882 -6.997 1.00 0.00 C ATOM 186 CE1 TYR A 14 -2.480 -8.808 -7.919 1.00 0.00 C ATOM 187 CE2 TYR A 14 -0.677 -9.983 -6.795 1.00 0.00 C ATOM 188 CZ TYR A 14 -2.000 -9.946 -7.256 1.00 0.00 C ATOM 189 OH TYR A 14 -2.829 -11.031 -7.058 1.00 0.00 O ATOM 0 H TYR A 14 2.153 -4.750 -6.780 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.767 -4.980 -7.459 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.584 -6.266 -8.926 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.623 -6.826 -7.630 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.006 -6.830 -8.631 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.185 -8.910 -6.642 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.500 -8.780 -8.274 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.307 -10.860 -6.284 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.339 -11.735 -6.584 1.00 0.00 H new ATOM 199 N GLN A 15 0.885 -5.911 -4.825 1.00 0.00 N ATOM 200 CA GLN A 15 0.744 -6.276 -3.413 1.00 0.00 C ATOM 201 C GLN A 15 -0.043 -5.152 -2.758 1.00 0.00 C ATOM 202 O GLN A 15 -0.824 -5.348 -1.847 1.00 0.00 O ATOM 203 CB GLN A 15 2.141 -6.337 -2.821 1.00 0.00 C ATOM 204 CG GLN A 15 2.586 -7.789 -2.686 1.00 0.00 C ATOM 205 CD GLN A 15 1.847 -8.442 -1.517 1.00 0.00 C ATOM 206 OE1 GLN A 15 1.750 -7.801 -0.384 1.00 0.00 O flip ATOM 207 NE2 GLN A 15 1.350 -9.545 -1.635 1.00 0.00 N flip ATOM 0 H GLN A 15 1.840 -5.714 -5.125 1.00 0.00 H new ATOM 0 HA GLN A 15 0.241 -7.232 -3.269 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.839 -5.792 -3.457 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.153 -5.852 -1.845 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.380 -8.331 -3.609 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.663 -7.837 -2.522 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.425 -10.046 -2.520 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.857 -9.969 -0.849 1.00 0.00 H new ATOM 216 N LEU A 16 0.154 -3.967 -3.265 1.00 0.00 N ATOM 217 CA LEU A 16 -0.560 -2.782 -2.745 1.00 0.00 C ATOM 218 C LEU A 16 -1.927 -2.740 -3.398 1.00 0.00 C ATOM 219 O LEU A 16 -2.871 -2.182 -2.876 1.00 0.00 O ATOM 220 CB LEU A 16 0.254 -1.543 -3.102 1.00 0.00 C ATOM 221 CG LEU A 16 1.587 -1.629 -2.363 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.399 -0.356 -2.575 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.309 -1.816 -0.877 1.00 0.00 C ATOM 0 H LEU A 16 0.795 -3.773 -4.034 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.682 -2.823 -1.663 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.417 -1.491 -4.178 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.283 -0.638 -2.817 1.00 0.00 H new ATOM 0 HG LEU A 16 2.161 -2.472 -2.749 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.346 -0.435 -2.041 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.593 -0.221 -3.639 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.840 0.500 -2.197 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.253 -1.879 -0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.733 -0.968 -0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.742 -2.734 -0.726 1.00 0.00 H new ATOM 235 N GLU A 17 -2.039 -3.363 -4.531 1.00 0.00 N ATOM 236 CA GLU A 17 -3.337 -3.409 -5.223 1.00 0.00 C ATOM 237 C GLU A 17 -4.232 -4.401 -4.478 1.00 0.00 C ATOM 238 O GLU A 17 -5.446 -4.354 -4.556 1.00 0.00 O ATOM 239 CB GLU A 17 -3.110 -3.900 -6.654 1.00 0.00 C ATOM 240 CG GLU A 17 -4.432 -3.876 -7.425 1.00 0.00 C ATOM 241 CD GLU A 17 -4.194 -3.312 -8.827 1.00 0.00 C ATOM 242 OE1 GLU A 17 -3.542 -2.285 -8.929 1.00 0.00 O ATOM 243 OE2 GLU A 17 -4.666 -3.917 -9.776 1.00 0.00 O ATOM 0 H GLU A 17 -1.277 -3.845 -5.007 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.804 -2.425 -5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.376 -3.268 -7.153 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.704 -4.911 -6.641 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.845 -4.883 -7.492 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.163 -3.266 -6.895 1.00 0.00 H new ATOM 250 N ASN A 18 -3.626 -5.310 -3.755 1.00 0.00 N ATOM 251 CA ASN A 18 -4.422 -6.331 -3.015 1.00 0.00 C ATOM 252 C ASN A 18 -4.997 -5.740 -1.730 1.00 0.00 C ATOM 253 O ASN A 18 -5.653 -6.421 -0.967 1.00 0.00 O ATOM 254 CB ASN A 18 -3.523 -7.517 -2.668 1.00 0.00 C ATOM 255 CG ASN A 18 -4.344 -8.806 -2.706 1.00 0.00 C ATOM 256 OD1 ASN A 18 -4.799 -9.220 -3.754 1.00 0.00 O ATOM 257 ND2 ASN A 18 -4.556 -9.462 -1.599 1.00 0.00 N ATOM 0 H ASN A 18 -2.615 -5.387 -3.647 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.247 -6.658 -3.648 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.696 -7.579 -3.375 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.087 -7.380 -1.678 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.104 -10.322 -1.613 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.174 -9.115 -0.719 1.00 0.00 H new ATOM 264 N TYR A 19 -4.766 -4.486 -1.478 1.00 0.00 N ATOM 265 CA TYR A 19 -5.315 -3.880 -0.236 1.00 0.00 C ATOM 266 C TYR A 19 -6.513 -2.998 -0.585 1.00 0.00 C ATOM 267 O TYR A 19 -6.947 -2.186 0.208 1.00 0.00 O ATOM 268 CB TYR A 19 -4.236 -3.039 0.444 1.00 0.00 C ATOM 269 CG TYR A 19 -3.288 -3.946 1.187 1.00 0.00 C ATOM 270 CD1 TYR A 19 -3.577 -4.331 2.502 1.00 0.00 C ATOM 271 CD2 TYR A 19 -2.122 -4.406 0.561 1.00 0.00 C ATOM 272 CE1 TYR A 19 -2.699 -5.176 3.193 1.00 0.00 C ATOM 273 CE2 TYR A 19 -1.244 -5.252 1.251 1.00 0.00 C ATOM 274 CZ TYR A 19 -1.532 -5.637 2.568 1.00 0.00 C ATOM 275 OH TYR A 19 -0.668 -6.470 3.247 1.00 0.00 O ATOM 0 H TYR A 19 -4.225 -3.857 -2.072 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.635 -4.670 0.443 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.692 -2.456 -0.299 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.693 -2.329 1.133 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.477 -3.977 2.983 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.900 -4.108 -0.453 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.921 -5.472 4.207 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.346 -5.608 0.769 1.00 0.00 H new ATOM 0 HH TYR A 19 0.090 -6.697 2.669 1.00 0.00 H new ATOM 285 N CYS A 20 -7.058 -3.152 -1.762 1.00 0.00 N ATOM 286 CA CYS A 20 -8.234 -2.317 -2.139 1.00 0.00 C ATOM 287 C CYS A 20 -9.491 -2.877 -1.467 1.00 0.00 C ATOM 288 O CYS A 20 -9.437 -3.869 -0.767 1.00 0.00 O ATOM 289 CB CYS A 20 -8.402 -2.329 -3.659 1.00 0.00 C ATOM 290 SG CYS A 20 -6.815 -1.935 -4.428 1.00 0.00 S ATOM 0 H CYS A 20 -6.743 -3.813 -2.472 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.078 -1.291 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.749 -3.307 -3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.157 -1.603 -3.960 1.00 0.00 H new ATOM 349 N ASN B 3 10.657 -1.533 -6.541 1.00 0.00 N ATOM 350 CA ASN B 3 10.905 -2.412 -5.365 1.00 0.00 C ATOM 351 C ASN B 3 11.415 -1.555 -4.209 1.00 0.00 C ATOM 352 O ASN B 3 12.476 -1.788 -3.664 1.00 0.00 O ATOM 353 CB ASN B 3 11.953 -3.461 -5.729 1.00 0.00 C ATOM 354 CG ASN B 3 11.256 -4.771 -6.099 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.247 -4.766 -6.775 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.755 -5.901 -5.679 1.00 0.00 N ATOM 0 HA ASN B 3 9.983 -2.914 -5.072 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.559 -3.110 -6.564 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.630 -3.621 -4.890 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.298 -6.781 -5.918 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.602 -5.905 -5.111 1.00 0.00 H new ATOM 363 N GLN B 4 10.670 -0.551 -3.849 1.00 0.00 N ATOM 364 CA GLN B 4 11.099 0.350 -2.750 1.00 0.00 C ATOM 365 C GLN B 4 10.120 0.248 -1.574 1.00 0.00 C ATOM 366 O GLN B 4 9.056 -0.334 -1.681 1.00 0.00 O ATOM 367 CB GLN B 4 11.115 1.781 -3.290 1.00 0.00 C ATOM 368 CG GLN B 4 11.826 2.703 -2.303 1.00 0.00 C ATOM 369 CD GLN B 4 11.992 4.100 -2.914 1.00 0.00 C ATOM 370 OE1 GLN B 4 11.629 4.320 -4.151 1.00 0.00 O flip ATOM 371 NE2 GLN B 4 12.460 5.006 -2.254 1.00 0.00 N flip ATOM 0 H GLN B 4 9.773 -0.315 -4.274 1.00 0.00 H new ATOM 0 HA GLN B 4 12.091 0.067 -2.397 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.621 1.809 -4.255 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.095 2.128 -3.454 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.254 2.768 -1.377 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.802 2.291 -2.047 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.745 4.840 -1.289 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.568 5.933 -2.665 1.00 0.00 H new ATOM 380 N HIS B 5 10.475 0.812 -0.448 1.00 0.00 N ATOM 381 CA HIS B 5 9.570 0.754 0.739 1.00 0.00 C ATOM 382 C HIS B 5 8.481 1.821 0.596 1.00 0.00 C ATOM 383 O HIS B 5 8.536 2.663 -0.279 1.00 0.00 O ATOM 384 CB HIS B 5 10.361 1.012 2.031 1.00 0.00 C ATOM 385 CG HIS B 5 11.828 0.757 1.810 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.642 1.706 1.231 1.00 0.00 N ATOM 387 CD2 HIS B 5 12.604 -0.332 2.094 1.00 0.00 C ATOM 388 CE1 HIS B 5 13.873 1.177 1.180 1.00 0.00 C ATOM 389 NE2 HIS B 5 13.898 -0.069 1.697 1.00 0.00 N ATOM 0 H HIS B 5 11.353 1.310 -0.299 1.00 0.00 H new ATOM 0 HA HIS B 5 9.121 -0.238 0.791 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.210 2.041 2.358 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.989 0.367 2.827 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.260 -1.247 2.553 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.736 1.685 0.776 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.705 -0.687 1.777 1.00 0.00 H new ATOM 397 N LEU B 6 7.487 1.788 1.442 1.00 0.00 N ATOM 398 CA LEU B 6 6.391 2.796 1.344 1.00 0.00 C ATOM 399 C LEU B 6 6.110 3.407 2.716 1.00 0.00 C ATOM 400 O LEU B 6 6.598 2.945 3.725 1.00 0.00 O ATOM 401 CB LEU B 6 5.112 2.097 0.850 1.00 0.00 C ATOM 402 CG LEU B 6 4.539 2.742 -0.436 1.00 0.00 C ATOM 403 CD1 LEU B 6 5.656 3.336 -1.298 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.819 1.667 -1.246 1.00 0.00 C ATOM 0 H LEU B 6 7.386 1.108 2.196 1.00 0.00 H new ATOM 0 HA LEU B 6 6.693 3.582 0.652 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.328 1.046 0.660 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.357 2.130 1.636 1.00 0.00 H new ATOM 0 HG LEU B 6 3.855 3.540 -0.149 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.226 3.782 -2.194 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.186 4.101 -0.730 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.353 2.548 -1.584 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.411 2.109 -2.155 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.523 0.878 -1.511 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.008 1.245 -0.652 1.00 0.00 H new ATOM 416 N CYS B 7 5.307 4.438 2.749 1.00 0.00 N ATOM 417 CA CYS B 7 4.965 5.089 4.043 1.00 0.00 C ATOM 418 C CYS B 7 4.400 6.492 3.782 1.00 0.00 C ATOM 419 O CYS B 7 4.894 7.228 2.950 1.00 0.00 O ATOM 420 CB CYS B 7 6.218 5.195 4.913 1.00 0.00 C ATOM 421 SG CYS B 7 5.978 4.224 6.422 1.00 0.00 S ATOM 0 H CYS B 7 4.872 4.858 1.928 1.00 0.00 H new ATOM 0 HA CYS B 7 4.216 4.489 4.560 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.087 4.830 4.366 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.414 6.237 5.164 1.00 0.00 H new ATOM 426 N GLY B 8 3.370 6.868 4.492 1.00 0.00 N ATOM 427 CA GLY B 8 2.776 8.222 4.296 1.00 0.00 C ATOM 428 C GLY B 8 2.095 8.312 2.927 1.00 0.00 C ATOM 429 O GLY B 8 1.612 7.331 2.392 1.00 0.00 O ATOM 0 H GLY B 8 2.913 6.294 5.201 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.051 8.426 5.084 1.00 0.00 H new ATOM 0 HA3 GLY B 8 3.553 8.982 4.373 1.00 0.00 H new ATOM 433 N SER B 9 2.046 9.489 2.362 1.00 0.00 N ATOM 434 CA SER B 9 1.392 9.661 1.034 1.00 0.00 C ATOM 435 C SER B 9 1.921 8.611 0.058 1.00 0.00 C ATOM 436 O SER B 9 1.261 8.248 -0.895 1.00 0.00 O ATOM 437 CB SER B 9 1.691 11.059 0.494 1.00 0.00 C ATOM 438 OG SER B 9 0.469 11.705 0.161 1.00 0.00 O ATOM 0 H SER B 9 2.433 10.342 2.766 1.00 0.00 H new ATOM 0 HA SER B 9 0.315 9.538 1.145 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.232 11.641 1.240 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.332 10.992 -0.385 1.00 0.00 H new ATOM 0 HG SER B 9 0.657 12.603 -0.184 1.00 0.00 H new ATOM 444 N ASP B 10 3.104 8.119 0.288 1.00 0.00 N ATOM 445 CA ASP B 10 3.670 7.089 -0.626 1.00 0.00 C ATOM 446 C ASP B 10 2.804 5.832 -0.559 1.00 0.00 C ATOM 447 O ASP B 10 2.562 5.175 -1.553 1.00 0.00 O ATOM 448 CB ASP B 10 5.101 6.756 -0.197 1.00 0.00 C ATOM 449 CG ASP B 10 5.869 8.050 0.075 1.00 0.00 C ATOM 450 OD1 ASP B 10 5.391 8.844 0.870 1.00 0.00 O ATOM 451 OD2 ASP B 10 6.922 8.226 -0.515 1.00 0.00 O ATOM 0 H ASP B 10 3.704 8.385 1.069 1.00 0.00 H new ATOM 0 HA ASP B 10 3.683 7.469 -1.648 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.088 6.134 0.698 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.601 6.182 -0.977 1.00 0.00 H new ATOM 456 N LEU B 11 2.328 5.495 0.608 1.00 0.00 N ATOM 457 CA LEU B 11 1.475 4.285 0.741 1.00 0.00 C ATOM 458 C LEU B 11 0.097 4.567 0.140 1.00 0.00 C ATOM 459 O LEU B 11 -0.559 3.679 -0.359 1.00 0.00 O ATOM 460 CB LEU B 11 1.344 3.918 2.225 1.00 0.00 C ATOM 461 CG LEU B 11 0.895 2.457 2.393 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.573 1.560 1.350 1.00 0.00 C ATOM 463 CD2 LEU B 11 1.286 1.976 3.791 1.00 0.00 C ATOM 0 H LEU B 11 2.494 6.007 1.475 1.00 0.00 H new ATOM 0 HA LEU B 11 1.929 3.450 0.208 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.300 4.068 2.726 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.624 4.581 2.705 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.185 2.402 2.257 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.242 0.530 1.486 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.305 1.899 0.349 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.655 1.613 1.473 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.972 0.940 3.921 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.367 2.045 3.910 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.798 2.600 4.540 1.00 0.00 H new ATOM 475 N VAL B 12 -0.346 5.794 0.161 1.00 0.00 N ATOM 476 CA VAL B 12 -1.678 6.097 -0.438 1.00 0.00 C ATOM 477 C VAL B 12 -1.490 6.412 -1.924 1.00 0.00 C ATOM 478 O VAL B 12 -2.189 5.898 -2.772 1.00 0.00 O ATOM 479 CB VAL B 12 -2.338 7.284 0.294 1.00 0.00 C ATOM 480 CG1 VAL B 12 -1.800 7.363 1.718 1.00 0.00 C ATOM 481 CG2 VAL B 12 -2.042 8.608 -0.422 1.00 0.00 C ATOM 0 H VAL B 12 0.149 6.591 0.561 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.335 5.234 -0.332 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.416 7.123 0.302 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.265 8.201 2.237 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.030 6.437 2.246 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.720 7.507 1.691 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.519 9.427 0.116 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.965 8.773 -0.452 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.431 8.566 -1.439 1.00 0.00 H new ATOM 491 N GLU B 13 -0.541 7.249 -2.242 1.00 0.00 N ATOM 492 CA GLU B 13 -0.301 7.592 -3.668 1.00 0.00 C ATOM 493 C GLU B 13 -0.270 6.302 -4.491 1.00 0.00 C ATOM 494 O GLU B 13 -0.686 6.270 -5.634 1.00 0.00 O ATOM 495 CB GLU B 13 1.034 8.331 -3.794 1.00 0.00 C ATOM 496 CG GLU B 13 2.192 7.341 -3.658 1.00 0.00 C ATOM 497 CD GLU B 13 3.518 8.072 -3.884 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.564 9.267 -3.638 1.00 0.00 O ATOM 499 OE2 GLU B 13 4.465 7.424 -4.299 1.00 0.00 O ATOM 0 H GLU B 13 0.078 7.709 -1.574 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.098 8.237 -4.038 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.089 8.838 -4.757 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.108 9.099 -3.024 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.180 6.885 -2.668 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.081 6.534 -4.382 1.00 0.00 H new ATOM 506 N ALA B 14 0.195 5.230 -3.908 1.00 0.00 N ATOM 507 CA ALA B 14 0.226 3.943 -4.646 1.00 0.00 C ATOM 508 C ALA B 14 -1.131 3.272 -4.473 1.00 0.00 C ATOM 509 O ALA B 14 -1.820 2.979 -5.429 1.00 0.00 O ATOM 510 CB ALA B 14 1.326 3.045 -4.074 1.00 0.00 C ATOM 0 H ALA B 14 0.553 5.194 -2.954 1.00 0.00 H new ATOM 0 HA ALA B 14 0.433 4.114 -5.702 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.345 2.101 -4.619 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.291 3.542 -4.175 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.126 2.852 -3.020 1.00 0.00 H new ATOM 516 N LEU B 15 -1.530 3.047 -3.251 1.00 0.00 N ATOM 517 CA LEU B 15 -2.847 2.416 -3.004 1.00 0.00 C ATOM 518 C LEU B 15 -3.920 3.170 -3.790 1.00 0.00 C ATOM 519 O LEU B 15 -4.798 2.580 -4.387 1.00 0.00 O ATOM 520 CB LEU B 15 -3.147 2.485 -1.509 1.00 0.00 C ATOM 521 CG LEU B 15 -2.298 1.438 -0.760 1.00 0.00 C ATOM 522 CD1 LEU B 15 -2.847 1.263 0.650 1.00 0.00 C ATOM 523 CD2 LEU B 15 -2.312 0.078 -1.486 1.00 0.00 C ATOM 0 H LEU B 15 -0.995 3.276 -2.413 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.837 1.375 -3.326 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.928 3.483 -1.130 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.207 2.302 -1.332 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.268 1.794 -0.725 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.250 0.524 1.184 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.803 2.215 1.179 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.882 0.925 0.598 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.704 -0.637 -0.931 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.336 -0.290 -1.550 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.906 0.198 -2.490 1.00 0.00 H new ATOM 535 N TYR B 16 -3.856 4.472 -3.798 1.00 0.00 N ATOM 536 CA TYR B 16 -4.871 5.255 -4.553 1.00 0.00 C ATOM 537 C TYR B 16 -4.718 4.979 -6.050 1.00 0.00 C ATOM 538 O TYR B 16 -5.677 5.003 -6.793 1.00 0.00 O ATOM 539 CB TYR B 16 -4.669 6.748 -4.294 1.00 0.00 C ATOM 540 CG TYR B 16 -5.906 7.309 -3.637 1.00 0.00 C ATOM 541 CD1 TYR B 16 -7.097 7.413 -4.367 1.00 0.00 C ATOM 542 CD2 TYR B 16 -5.865 7.724 -2.299 1.00 0.00 C ATOM 543 CE1 TYR B 16 -8.248 7.930 -3.760 1.00 0.00 C ATOM 544 CE2 TYR B 16 -7.017 8.241 -1.691 1.00 0.00 C ATOM 545 CZ TYR B 16 -8.209 8.344 -2.422 1.00 0.00 C ATOM 546 OH TYR B 16 -9.344 8.852 -1.824 1.00 0.00 O ATOM 0 H TYR B 16 -3.147 5.025 -3.316 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.868 4.961 -4.224 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.800 6.904 -3.654 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.472 7.269 -5.231 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -7.127 7.094 -5.398 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.946 7.645 -1.737 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -9.166 8.010 -4.323 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.987 8.560 -0.660 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.145 9.090 -0.894 1.00 0.00 H new ATOM 556 N LEU B 17 -3.519 4.724 -6.502 1.00 0.00 N ATOM 557 CA LEU B 17 -3.324 4.457 -7.955 1.00 0.00 C ATOM 558 C LEU B 17 -3.642 2.985 -8.242 1.00 0.00 C ATOM 559 O LEU B 17 -4.099 2.633 -9.311 1.00 0.00 O ATOM 560 CB LEU B 17 -1.870 4.812 -8.343 1.00 0.00 C ATOM 561 CG LEU B 17 -1.339 3.961 -9.517 1.00 0.00 C ATOM 562 CD1 LEU B 17 -1.029 2.543 -9.039 1.00 0.00 C ATOM 563 CD2 LEU B 17 -2.354 3.906 -10.667 1.00 0.00 C ATOM 0 H LEU B 17 -2.673 4.689 -5.933 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.996 5.072 -8.554 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.818 5.867 -8.612 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.223 4.672 -7.477 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.427 4.430 -9.885 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.655 1.951 -9.874 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.274 2.581 -8.254 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.937 2.085 -8.647 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.952 3.300 -11.479 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -3.284 3.464 -10.310 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.548 4.915 -11.030 1.00 0.00 H new ATOM 575 N VAL B 18 -3.427 2.126 -7.283 1.00 0.00 N ATOM 576 CA VAL B 18 -3.738 0.679 -7.493 1.00 0.00 C ATOM 577 C VAL B 18 -5.219 0.441 -7.196 1.00 0.00 C ATOM 578 O VAL B 18 -5.880 -0.341 -7.850 1.00 0.00 O ATOM 579 CB VAL B 18 -2.889 -0.191 -6.556 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.444 0.298 -6.563 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.437 -0.109 -5.131 1.00 0.00 C ATOM 0 H VAL B 18 -3.050 2.361 -6.365 1.00 0.00 H new ATOM 0 HA VAL B 18 -3.512 0.411 -8.525 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.928 -1.223 -6.904 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.846 -0.323 -5.896 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -1.043 0.234 -7.575 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.409 1.333 -6.223 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.830 -0.729 -4.471 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.405 0.925 -4.788 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.467 -0.465 -5.116 1.00 0.00 H new ATOM 591 N CYS B 19 -5.738 1.109 -6.204 1.00 0.00 N ATOM 592 CA CYS B 19 -7.171 0.928 -5.845 1.00 0.00 C ATOM 593 C CYS B 19 -8.008 2.012 -6.520 1.00 0.00 C ATOM 594 O CYS B 19 -8.798 1.743 -7.403 1.00 0.00 O ATOM 595 CB CYS B 19 -7.323 1.037 -4.329 1.00 0.00 C ATOM 596 SG CYS B 19 -6.276 -0.205 -3.535 1.00 0.00 S ATOM 0 H CYS B 19 -5.228 1.776 -5.624 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.513 -0.051 -6.180 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.041 2.035 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.365 0.888 -4.044 1.00 0.00 H new ATOM 601 N GLY B 20 -7.840 3.239 -6.110 1.00 0.00 N ATOM 602 CA GLY B 20 -8.623 4.346 -6.726 1.00 0.00 C ATOM 603 C GLY B 20 -10.034 4.370 -6.134 1.00 0.00 C ATOM 604 O GLY B 20 -10.233 4.732 -4.992 1.00 0.00 O ATOM 0 H GLY B 20 -7.193 3.523 -5.374 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -8.126 5.300 -6.546 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.674 4.211 -7.806 1.00 0.00 H new ATOM 608 N GLU B 21 -11.014 3.995 -6.908 1.00 0.00 N ATOM 609 CA GLU B 21 -12.415 4.003 -6.400 1.00 0.00 C ATOM 610 C GLU B 21 -12.638 2.818 -5.456 1.00 0.00 C ATOM 611 O GLU B 21 -13.605 2.774 -4.723 1.00 0.00 O ATOM 612 CB GLU B 21 -13.381 3.897 -7.581 1.00 0.00 C ATOM 613 CG GLU B 21 -14.244 5.159 -7.649 1.00 0.00 C ATOM 614 CD GLU B 21 -15.227 5.166 -6.477 1.00 0.00 C ATOM 615 OE1 GLU B 21 -14.782 5.353 -5.357 1.00 0.00 O ATOM 616 OE2 GLU B 21 -16.409 4.984 -6.721 1.00 0.00 O ATOM 0 H GLU B 21 -10.905 3.683 -7.873 1.00 0.00 H new ATOM 0 HA GLU B 21 -12.593 4.931 -5.857 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.824 3.774 -8.510 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -14.014 3.016 -7.469 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -13.613 6.047 -7.614 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -14.787 5.191 -8.594 1.00 0.00 H new ATOM 623 N ARG B 22 -11.759 1.854 -5.470 1.00 0.00 N ATOM 624 CA ARG B 22 -11.933 0.681 -4.578 1.00 0.00 C ATOM 625 C ARG B 22 -11.404 1.014 -3.181 1.00 0.00 C ATOM 626 O ARG B 22 -11.349 0.168 -2.311 1.00 0.00 O ATOM 627 CB ARG B 22 -11.150 -0.494 -5.154 1.00 0.00 C ATOM 628 CG ARG B 22 -12.027 -1.255 -6.149 1.00 0.00 C ATOM 629 CD ARG B 22 -13.224 -1.860 -5.414 1.00 0.00 C ATOM 630 NE ARG B 22 -13.043 -3.334 -5.303 1.00 0.00 N ATOM 631 CZ ARG B 22 -14.037 -4.135 -5.574 1.00 0.00 C ATOM 632 NH1 ARG B 22 -14.533 -4.175 -6.779 1.00 0.00 N ATOM 633 NH2 ARG B 22 -14.535 -4.895 -4.638 1.00 0.00 N ATOM 0 H ARG B 22 -10.929 1.831 -6.062 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.990 0.424 -4.507 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.248 -0.135 -5.649 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.830 -1.159 -4.352 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.371 -0.583 -6.935 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.448 -2.042 -6.633 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.317 -1.418 -4.422 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -14.146 -1.635 -5.951 1.00 0.00 H new ATOM 0 HE ARG B 22 -12.143 -3.717 -5.015 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.144 -3.580 -7.511 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -15.310 -4.801 -6.990 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -14.147 -4.863 -3.695 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -15.312 -5.521 -4.849 1.00 0.00 H new ATOM 647 N GLY B 23 -11.014 2.238 -2.959 1.00 0.00 N ATOM 648 CA GLY B 23 -10.490 2.620 -1.617 1.00 0.00 C ATOM 649 C GLY B 23 -9.451 1.594 -1.161 1.00 0.00 C ATOM 650 O GLY B 23 -9.122 0.667 -1.875 1.00 0.00 O ATOM 0 H GLY B 23 -11.035 2.990 -3.648 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.041 3.613 -1.660 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.307 2.670 -0.897 1.00 0.00 H new ATOM 654 N PHE B 24 -8.934 1.752 0.027 1.00 0.00 N ATOM 655 CA PHE B 24 -7.919 0.786 0.532 1.00 0.00 C ATOM 656 C PHE B 24 -8.049 0.657 2.051 1.00 0.00 C ATOM 657 O PHE B 24 -8.686 1.464 2.699 1.00 0.00 O ATOM 658 CB PHE B 24 -6.516 1.285 0.181 1.00 0.00 C ATOM 659 CG PHE B 24 -6.489 2.794 0.225 1.00 0.00 C ATOM 660 CD1 PHE B 24 -6.358 3.456 1.453 1.00 0.00 C ATOM 661 CD2 PHE B 24 -6.590 3.531 -0.961 1.00 0.00 C ATOM 662 CE1 PHE B 24 -6.328 4.856 1.494 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.558 4.931 -0.921 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.427 5.594 0.306 1.00 0.00 C ATOM 0 H PHE B 24 -9.171 2.508 0.669 1.00 0.00 H new ATOM 0 HA PHE B 24 -8.084 -0.187 0.068 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.788 0.878 0.883 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.232 0.935 -0.812 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.280 2.887 2.368 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.693 3.020 -1.907 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.229 5.367 2.440 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.634 5.499 -1.836 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.402 6.673 0.337 1.00 0.00 H new ATOM 674 N PHE B 25 -7.451 -0.352 2.625 1.00 0.00 N ATOM 675 CA PHE B 25 -7.544 -0.531 4.102 1.00 0.00 C ATOM 676 C PHE B 25 -6.211 -0.158 4.751 1.00 0.00 C ATOM 677 O PHE B 25 -5.367 -0.999 4.986 1.00 0.00 O ATOM 678 CB PHE B 25 -7.869 -1.991 4.420 1.00 0.00 C ATOM 679 CG PHE B 25 -8.943 -2.043 5.479 1.00 0.00 C ATOM 680 CD1 PHE B 25 -8.722 -1.454 6.731 1.00 0.00 C ATOM 681 CD2 PHE B 25 -10.161 -2.680 5.209 1.00 0.00 C ATOM 682 CE1 PHE B 25 -9.720 -1.501 7.713 1.00 0.00 C ATOM 683 CE2 PHE B 25 -11.159 -2.727 6.191 1.00 0.00 C ATOM 684 CZ PHE B 25 -10.938 -2.138 7.444 1.00 0.00 C ATOM 0 H PHE B 25 -6.903 -1.059 2.135 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.331 0.113 4.493 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.205 -2.505 3.520 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.974 -2.508 4.767 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.782 -0.964 6.939 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.331 -3.135 4.244 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.550 -1.046 8.678 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.099 -3.217 5.983 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.707 -2.175 8.202 1.00 0.00 H new ATOM 694 N TYR B 26 -6.016 1.097 5.044 1.00 0.00 N ATOM 695 CA TYR B 26 -4.738 1.523 5.678 1.00 0.00 C ATOM 696 C TYR B 26 -4.878 1.465 7.203 1.00 0.00 C ATOM 697 O TYR B 26 -5.822 1.978 7.770 1.00 0.00 O ATOM 698 CB TYR B 26 -4.417 2.952 5.236 1.00 0.00 C ATOM 699 CG TYR B 26 -3.336 3.531 6.114 1.00 0.00 C ATOM 700 CD1 TYR B 26 -2.041 2.998 6.078 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.628 4.606 6.963 1.00 0.00 C ATOM 702 CE1 TYR B 26 -1.037 3.540 6.892 1.00 0.00 C ATOM 703 CE2 TYR B 26 -2.626 5.148 7.777 1.00 0.00 C ATOM 704 CZ TYR B 26 -1.330 4.616 7.741 1.00 0.00 C ATOM 705 OH TYR B 26 -0.342 5.151 8.543 1.00 0.00 O ATOM 0 H TYR B 26 -6.686 1.846 4.872 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.931 0.857 5.372 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.093 2.956 4.195 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.313 3.570 5.293 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -1.816 2.169 5.423 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.626 5.017 6.990 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.039 3.129 6.865 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.852 5.976 8.433 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.712 5.891 9.069 1.00 0.00 H new ATOM 715 N THR B 27 -3.944 0.838 7.868 1.00 0.00 N ATOM 716 CA THR B 27 -4.022 0.739 9.355 1.00 0.00 C ATOM 717 C THR B 27 -2.658 1.078 9.965 1.00 0.00 C ATOM 718 O THR B 27 -1.641 1.030 9.301 1.00 0.00 O ATOM 719 CB THR B 27 -4.415 -0.688 9.744 1.00 0.00 C ATOM 720 OG1 THR B 27 -3.258 -1.512 9.739 1.00 0.00 O ATOM 721 CG2 THR B 27 -5.435 -1.232 8.742 1.00 0.00 C ATOM 0 H THR B 27 -3.131 0.390 7.446 1.00 0.00 H new ATOM 0 HA THR B 27 -4.768 1.440 9.729 1.00 0.00 H new ATOM 0 HB THR B 27 -4.857 -0.684 10.740 1.00 0.00 H new ATOM 0 HG1 THR B 27 -3.506 -2.426 9.989 1.00 0.00 H new ATOM 0 HG21 THR B 27 -5.713 -2.248 9.021 1.00 0.00 H new ATOM 0 HG22 THR B 27 -6.322 -0.599 8.746 1.00 0.00 H new ATOM 0 HG23 THR B 27 -4.997 -1.237 7.744 1.00 0.00 H new