USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 0.828 K(o=1.5,f=0.61) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.701 K(o=1.5,f=0.61) USER MOD Single : A 1 GLY N :NH3+ -165:sc= 1.17 (180deg=1) 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 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.657 K(o=0.66,f=-0.069) USER MOD Single : B 1 PHE N :NH3+ -128:sc= 0.501 (180deg=0.0178) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : B 5 HIS : no HE2:sc= 0.00203 K(o=0.002,f=-0.67) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.311 5.796 -3.125 1.00 0.00 N ATOM 2 CA GLY A 1 -4.255 4.643 -4.051 1.00 0.00 C ATOM 3 C GLY A 1 -2.862 4.031 -4.131 1.00 0.00 C ATOM 4 O GLY A 1 -1.907 4.564 -3.569 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.303 6.018 -2.906 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.807 5.560 -2.246 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.862 6.621 -3.571 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.965 3.883 -3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.566 4.963 -5.045 1.00 0.00 H new ATOM 10 N ILE A 2 -2.734 2.893 -4.821 1.00 0.00 N ATOM 11 CA ILE A 2 -1.507 2.070 -4.822 1.00 0.00 C ATOM 12 C ILE A 2 -0.303 2.764 -5.477 1.00 0.00 C ATOM 13 O ILE A 2 0.813 2.687 -4.960 1.00 0.00 O ATOM 14 CB ILE A 2 -1.793 0.678 -5.438 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.595 -0.257 -5.170 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.180 0.731 -6.926 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.761 -1.686 -5.692 1.00 0.00 C ATOM 0 H ILE A 2 -3.481 2.509 -5.400 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.214 1.931 -3.781 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.676 0.271 -4.945 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.295 0.179 -5.624 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.418 -0.297 -4.095 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.366 -0.280 -7.290 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.082 1.331 -7.046 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.367 1.179 -7.498 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.131 -2.266 -5.456 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.629 -2.147 -5.220 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.904 -1.664 -6.772 1.00 0.00 H new ATOM 29 N VAL A 3 -0.515 3.493 -6.579 1.00 0.00 N ATOM 30 CA VAL A 3 0.576 4.142 -7.332 1.00 0.00 C ATOM 31 C VAL A 3 1.268 5.246 -6.525 1.00 0.00 C ATOM 32 O VAL A 3 2.483 5.409 -6.615 1.00 0.00 O ATOM 33 CB VAL A 3 0.068 4.622 -8.706 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.887 5.819 -8.628 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.231 4.953 -9.646 1.00 0.00 C ATOM 0 H VAL A 3 -1.441 3.652 -6.976 1.00 0.00 H new ATOM 0 HA VAL A 3 1.352 3.398 -7.515 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.502 3.784 -9.108 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.202 6.099 -9.633 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.761 5.549 -8.036 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.378 6.661 -8.159 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.839 5.288 -10.606 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.840 5.743 -9.207 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.843 4.063 -9.795 1.00 0.00 H new ATOM 45 N GLU A 4 0.531 5.913 -5.636 1.00 0.00 N ATOM 46 CA GLU A 4 1.052 6.940 -4.718 1.00 0.00 C ATOM 47 C GLU A 4 1.985 6.365 -3.630 1.00 0.00 C ATOM 48 O GLU A 4 2.715 7.118 -2.984 1.00 0.00 O ATOM 49 CB GLU A 4 -0.123 7.685 -4.064 1.00 0.00 C ATOM 50 CG GLU A 4 -1.057 8.375 -5.069 1.00 0.00 C ATOM 51 CD GLU A 4 -2.269 8.998 -4.354 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.205 8.241 -3.999 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.300 10.236 -4.147 1.00 0.00 O ATOM 0 H GLU A 4 -0.471 5.754 -5.528 1.00 0.00 H new ATOM 0 HA GLU A 4 1.655 7.626 -5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.703 6.979 -3.469 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.271 8.433 -3.376 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.510 9.149 -5.608 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.399 7.652 -5.810 1.00 0.00 H new ATOM 60 N GLN A 5 1.979 5.040 -3.439 1.00 0.00 N ATOM 61 CA GLN A 5 2.891 4.312 -2.552 1.00 0.00 C ATOM 62 C GLN A 5 4.009 3.610 -3.336 1.00 0.00 C ATOM 63 O GLN A 5 5.187 3.835 -3.070 1.00 0.00 O ATOM 64 CB GLN A 5 2.083 3.306 -1.710 1.00 0.00 C ATOM 65 CG GLN A 5 2.942 2.659 -0.609 1.00 0.00 C ATOM 66 CD GLN A 5 2.220 1.573 0.192 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.047 1.269 0.015 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.909 0.940 1.117 1.00 0.00 N ATOM 0 H GLN A 5 1.317 4.426 -3.914 1.00 0.00 H new ATOM 0 HA GLN A 5 3.378 5.027 -1.889 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.232 3.814 -1.255 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.680 2.529 -2.360 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.833 2.227 -1.065 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.280 3.436 0.076 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.887 1.180 1.278 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.465 0.209 1.673 1.00 0.00 H new ATOM 77 N CYS A 6 3.662 2.782 -4.321 1.00 0.00 N ATOM 78 CA CYS A 6 4.612 1.877 -4.975 1.00 0.00 C ATOM 79 C CYS A 6 5.506 2.523 -6.047 1.00 0.00 C ATOM 80 O CYS A 6 6.649 2.094 -6.220 1.00 0.00 O ATOM 81 CB CYS A 6 3.836 0.678 -5.523 1.00 0.00 C ATOM 82 SG CYS A 6 2.759 -0.151 -4.314 1.00 0.00 S ATOM 0 H CYS A 6 2.713 2.718 -4.690 1.00 0.00 H new ATOM 0 HA CYS A 6 5.327 1.561 -4.216 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.227 1.011 -6.363 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.547 -0.050 -5.914 1.00 0.00 H new ATOM 87 N CYS A 7 5.044 3.585 -6.715 1.00 0.00 N ATOM 88 CA CYS A 7 5.877 4.346 -7.649 1.00 0.00 C ATOM 89 C CYS A 7 6.753 5.386 -6.916 1.00 0.00 C ATOM 90 O CYS A 7 7.871 5.674 -7.348 1.00 0.00 O ATOM 91 CB CYS A 7 4.951 4.973 -8.696 1.00 0.00 C ATOM 92 SG CYS A 7 5.763 5.869 -10.041 1.00 0.00 S ATOM 0 H CYS A 7 4.091 3.938 -6.624 1.00 0.00 H new ATOM 0 HA CYS A 7 6.586 3.687 -8.151 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.339 4.182 -9.131 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.272 5.658 -8.188 1.00 0.00 H new ATOM 97 N THR A 8 6.270 5.917 -5.789 1.00 0.00 N ATOM 98 CA THR A 8 6.930 6.979 -5.011 1.00 0.00 C ATOM 99 C THR A 8 7.931 6.445 -3.977 1.00 0.00 C ATOM 100 O THR A 8 9.025 6.996 -3.840 1.00 0.00 O ATOM 101 CB THR A 8 5.869 7.838 -4.299 1.00 0.00 C ATOM 102 OG1 THR A 8 4.876 8.245 -5.222 1.00 0.00 O ATOM 103 CG2 THR A 8 6.449 9.111 -3.683 1.00 0.00 C ATOM 0 H THR A 8 5.386 5.615 -5.379 1.00 0.00 H new ATOM 0 HA THR A 8 7.498 7.578 -5.723 1.00 0.00 H new ATOM 0 HB THR A 8 5.460 7.211 -3.506 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.204 8.789 -4.761 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.653 9.675 -3.196 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.209 8.846 -2.948 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.899 9.722 -4.466 1.00 0.00 H new ATOM 111 N SER A 9 7.583 5.361 -3.270 1.00 0.00 N ATOM 112 CA SER A 9 8.317 4.855 -2.093 1.00 0.00 C ATOM 113 C SER A 9 8.647 3.350 -2.129 1.00 0.00 C ATOM 114 O SER A 9 9.247 2.842 -1.180 1.00 0.00 O ATOM 115 CB SER A 9 7.523 5.171 -0.816 1.00 0.00 C ATOM 116 OG SER A 9 7.248 6.561 -0.710 1.00 0.00 O ATOM 0 H SER A 9 6.766 4.796 -3.502 1.00 0.00 H new ATOM 0 HA SER A 9 9.278 5.369 -2.106 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.587 4.612 -0.819 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.087 4.842 0.057 1.00 0.00 H new ATOM 0 HG SER A 9 6.741 6.732 0.111 1.00 0.00 H new ATOM 122 N ILE A 10 8.318 2.650 -3.228 1.00 0.00 N ATOM 123 CA ILE A 10 8.497 1.195 -3.447 1.00 0.00 C ATOM 124 C ILE A 10 7.590 0.323 -2.546 1.00 0.00 C ATOM 125 O ILE A 10 7.235 0.695 -1.426 1.00 0.00 O ATOM 126 CB ILE A 10 9.998 0.786 -3.449 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.819 1.744 -4.348 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.183 -0.674 -3.908 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.294 1.380 -4.574 1.00 0.00 C ATOM 0 H ILE A 10 7.895 3.106 -4.037 1.00 0.00 H new ATOM 0 HA ILE A 10 8.140 0.980 -4.454 1.00 0.00 H new ATOM 0 HB ILE A 10 10.365 0.863 -2.426 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.330 1.802 -5.320 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.777 2.741 -3.910 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.243 -0.927 -3.898 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.645 -1.339 -3.232 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.792 -0.790 -4.919 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.758 2.126 -5.219 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.813 1.354 -3.616 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.359 0.401 -5.048 1.00 0.00 H new ATOM 141 N CYS A 11 7.190 -0.849 -3.054 1.00 0.00 N ATOM 142 CA CYS A 11 6.303 -1.812 -2.389 1.00 0.00 C ATOM 143 C CYS A 11 6.824 -3.255 -2.446 1.00 0.00 C ATOM 144 O CYS A 11 7.308 -3.715 -3.481 1.00 0.00 O ATOM 145 CB CYS A 11 4.931 -1.772 -3.064 1.00 0.00 C ATOM 146 SG CYS A 11 3.921 -0.334 -2.661 1.00 0.00 S ATOM 0 H CYS A 11 7.487 -1.165 -3.977 1.00 0.00 H new ATOM 0 HA CYS A 11 6.251 -1.521 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.074 -1.805 -4.144 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.381 -2.672 -2.788 1.00 0.00 H new ATOM 151 N SER A 12 6.639 -3.979 -1.341 1.00 0.00 N ATOM 152 CA SER A 12 6.825 -5.432 -1.239 1.00 0.00 C ATOM 153 C SER A 12 5.538 -6.149 -1.642 1.00 0.00 C ATOM 154 O SER A 12 4.447 -5.566 -1.684 1.00 0.00 O ATOM 155 CB SER A 12 7.238 -5.801 0.191 1.00 0.00 C ATOM 156 OG SER A 12 6.174 -5.548 1.100 1.00 0.00 O ATOM 0 H SER A 12 6.345 -3.557 -0.460 1.00 0.00 H new ATOM 0 HA SER A 12 7.617 -5.748 -1.917 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.518 -6.854 0.234 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.117 -5.225 0.482 1.00 0.00 H new ATOM 0 HG SER A 12 6.454 -5.791 2.007 1.00 0.00 H new ATOM 162 N LEU A 13 5.649 -7.452 -1.893 1.00 0.00 N ATOM 163 CA LEU A 13 4.512 -8.324 -2.186 1.00 0.00 C ATOM 164 C LEU A 13 3.398 -8.271 -1.121 1.00 0.00 C ATOM 165 O LEU A 13 2.227 -8.420 -1.458 1.00 0.00 O ATOM 166 CB LEU A 13 5.043 -9.751 -2.396 1.00 0.00 C ATOM 167 CG LEU A 13 5.430 -10.543 -1.125 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.833 -11.948 -1.546 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.625 -9.962 -0.357 1.00 0.00 C ATOM 0 H LEU A 13 6.545 -7.940 -1.899 1.00 0.00 H new ATOM 0 HA LEU A 13 4.029 -7.965 -3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.285 -10.320 -2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.919 -9.696 -3.043 1.00 0.00 H new ATOM 0 HG LEU A 13 4.560 -10.507 -0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.111 -12.526 -0.665 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.995 -12.432 -2.048 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.682 -11.894 -2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.829 -10.578 0.519 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.502 -9.950 -1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.394 -8.945 -0.040 1.00 0.00 H new ATOM 181 N TYR A 14 3.733 -7.979 0.140 1.00 0.00 N ATOM 182 CA TYR A 14 2.762 -7.840 1.231 1.00 0.00 C ATOM 183 C TYR A 14 1.899 -6.573 1.095 1.00 0.00 C ATOM 184 O TYR A 14 0.730 -6.571 1.486 1.00 0.00 O ATOM 185 CB TYR A 14 3.507 -7.847 2.574 1.00 0.00 C ATOM 186 CG TYR A 14 4.444 -9.026 2.792 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.967 -10.346 2.649 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.796 -8.808 3.132 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.829 -11.440 2.841 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.663 -9.900 3.334 1.00 0.00 C ATOM 191 CZ TYR A 14 6.180 -11.219 3.187 1.00 0.00 C ATOM 192 OH TYR A 14 7.012 -12.279 3.378 1.00 0.00 O ATOM 0 H TYR A 14 4.698 -7.831 0.436 1.00 0.00 H new ATOM 0 HA TYR A 14 2.077 -8.686 1.181 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.084 -6.926 2.655 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.772 -7.835 3.379 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.933 -10.517 2.390 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.168 -7.800 3.238 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.458 -12.448 2.724 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.695 -9.729 3.601 1.00 0.00 H new ATOM 0 HH TYR A 14 7.907 -11.955 3.609 1.00 0.00 H new ATOM 202 N GLN A 15 2.447 -5.513 0.491 1.00 0.00 N ATOM 203 CA GLN A 15 1.681 -4.324 0.100 1.00 0.00 C ATOM 204 C GLN A 15 0.821 -4.602 -1.143 1.00 0.00 C ATOM 205 O GLN A 15 -0.309 -4.128 -1.224 1.00 0.00 O ATOM 206 CB GLN A 15 2.615 -3.133 -0.150 1.00 0.00 C ATOM 207 CG GLN A 15 3.565 -2.806 1.012 1.00 0.00 C ATOM 208 CD GLN A 15 2.833 -2.509 2.320 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.180 -1.484 2.479 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.889 -3.385 3.301 1.00 0.00 N ATOM 0 H GLN A 15 3.438 -5.455 0.259 1.00 0.00 H new ATOM 0 HA GLN A 15 1.013 -4.073 0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.209 -3.336 -1.041 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.009 -2.253 -0.365 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.244 -3.645 1.165 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.177 -1.946 0.742 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.427 -4.244 3.188 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.394 -3.205 4.174 1.00 0.00 H new ATOM 219 N LEU A 16 1.319 -5.409 -2.091 1.00 0.00 N ATOM 220 CA LEU A 16 0.577 -5.791 -3.301 1.00 0.00 C ATOM 221 C LEU A 16 -0.618 -6.714 -2.975 1.00 0.00 C ATOM 222 O LEU A 16 -1.703 -6.550 -3.531 1.00 0.00 O ATOM 223 CB LEU A 16 1.527 -6.423 -4.339 1.00 0.00 C ATOM 224 CG LEU A 16 2.743 -5.590 -4.801 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.194 -6.031 -6.192 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.517 -4.080 -4.889 1.00 0.00 C ATOM 0 H LEU A 16 2.252 -5.817 -2.040 1.00 0.00 H new ATOM 0 HA LEU A 16 0.157 -4.886 -3.739 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.900 -7.360 -3.925 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.939 -6.676 -5.221 1.00 0.00 H new ATOM 0 HG LEU A 16 3.485 -5.775 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.052 -5.434 -6.503 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.475 -7.084 -6.167 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.378 -5.890 -6.901 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.434 -3.594 -5.222 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.717 -3.873 -5.600 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.239 -3.696 -3.908 1.00 0.00 H new ATOM 238 N GLU A 17 -0.469 -7.621 -2.002 1.00 0.00 N ATOM 239 CA GLU A 17 -1.540 -8.513 -1.522 1.00 0.00 C ATOM 240 C GLU A 17 -2.762 -7.780 -0.936 1.00 0.00 C ATOM 241 O GLU A 17 -3.850 -8.358 -0.874 1.00 0.00 O ATOM 242 CB GLU A 17 -0.985 -9.519 -0.498 1.00 0.00 C ATOM 243 CG GLU A 17 -0.345 -10.728 -1.187 1.00 0.00 C ATOM 244 CD GLU A 17 0.066 -11.791 -0.153 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.171 -11.691 0.432 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.717 -12.743 0.089 1.00 0.00 O ATOM 0 H GLU A 17 0.416 -7.761 -1.514 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.901 -9.038 -2.406 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.246 -9.026 0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.790 -9.856 0.156 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.047 -11.160 -1.900 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.529 -10.409 -1.754 1.00 0.00 H new ATOM 253 N ASN A 18 -2.633 -6.502 -0.563 1.00 0.00 N ATOM 254 CA ASN A 18 -3.743 -5.674 -0.079 1.00 0.00 C ATOM 255 C ASN A 18 -4.821 -5.405 -1.160 1.00 0.00 C ATOM 256 O ASN A 18 -5.945 -5.031 -0.819 1.00 0.00 O ATOM 257 CB ASN A 18 -3.144 -4.372 0.484 1.00 0.00 C ATOM 258 CG ASN A 18 -4.151 -3.544 1.267 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.651 -2.526 0.814 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.469 -3.943 2.480 1.00 0.00 N ATOM 0 H ASN A 18 -1.742 -6.007 -0.589 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.276 -6.212 0.705 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.302 -4.616 1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.751 -3.774 -0.338 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.131 -3.403 3.038 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.054 -4.793 2.863 1.00 0.00 H new ATOM 267 N TYR A 19 -4.503 -5.626 -2.444 1.00 0.00 N ATOM 268 CA TYR A 19 -5.367 -5.342 -3.599 1.00 0.00 C ATOM 269 C TYR A 19 -5.803 -6.595 -4.390 1.00 0.00 C ATOM 270 O TYR A 19 -6.480 -6.470 -5.413 1.00 0.00 O ATOM 271 CB TYR A 19 -4.651 -4.337 -4.521 1.00 0.00 C ATOM 272 CG TYR A 19 -4.218 -3.036 -3.865 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.003 -2.982 -3.154 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.018 -1.881 -3.979 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.622 -1.796 -2.498 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.640 -0.689 -3.333 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.452 -0.653 -2.567 1.00 0.00 C ATOM 278 OH TYR A 19 -3.081 0.491 -1.930 1.00 0.00 O ATOM 0 H TYR A 19 -3.603 -6.022 -2.716 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.293 -4.919 -3.208 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.770 -4.821 -4.942 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.313 -4.100 -5.354 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.363 -3.851 -3.112 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.925 -1.911 -4.565 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.697 -1.759 -1.942 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.255 0.194 -3.422 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.760 1.182 -2.077 1.00 0.00 H new ATOM 288 N CYS A 20 -5.436 -7.803 -3.946 1.00 0.00 N ATOM 289 CA CYS A 20 -5.834 -9.053 -4.598 1.00 0.00 C ATOM 290 C CYS A 20 -7.310 -9.415 -4.339 1.00 0.00 C ATOM 291 O CYS A 20 -7.852 -9.128 -3.266 1.00 0.00 O ATOM 292 CB CYS A 20 -4.909 -10.201 -4.156 1.00 0.00 C ATOM 293 SG CYS A 20 -3.142 -9.996 -4.508 1.00 0.00 S ATOM 0 H CYS A 20 -4.852 -7.940 -3.121 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.733 -8.901 -5.673 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.029 -10.342 -3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.249 -11.118 -4.638 1.00 0.00 H new ATOM 298 N ASN A 21 -7.928 -10.095 -5.318 1.00 0.00 N ATOM 299 CA ASN A 21 -9.291 -10.657 -5.305 1.00 0.00 C ATOM 300 C ASN A 21 -10.388 -9.721 -4.728 1.00 0.00 C ATOM 301 O ASN A 21 -11.144 -10.126 -3.814 1.00 0.00 O ATOM 302 CB ASN A 21 -9.247 -12.101 -4.742 1.00 0.00 C ATOM 303 CG ASN A 21 -8.729 -12.244 -3.317 1.00 0.00 C ATOM 304 OD1 ASN A 21 -7.657 -12.780 -3.064 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.478 -11.786 -2.343 1.00 0.00 N ATOM 306 OXT ASN A 21 -10.531 -8.593 -5.254 1.00 0.00 O ATOM 0 H ASN A 21 -7.456 -10.280 -6.203 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.641 -10.731 -6.335 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.253 -12.518 -4.786 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.622 -12.707 -5.398 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.168 -11.876 -1.375 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.371 -11.340 -2.553 1.00 0.00 H new ATOM 314 N PHE B 1 8.265 -11.129 -8.496 1.00 0.00 N ATOM 315 CA PHE B 1 8.073 -9.747 -7.981 1.00 0.00 C ATOM 316 C PHE B 1 9.430 -9.072 -7.757 1.00 0.00 C ATOM 317 O PHE B 1 10.432 -9.750 -7.539 1.00 0.00 O ATOM 318 CB PHE B 1 7.218 -9.727 -6.696 1.00 0.00 C ATOM 319 CG PHE B 1 7.690 -10.687 -5.617 1.00 0.00 C ATOM 320 CD1 PHE B 1 8.738 -10.326 -4.746 1.00 0.00 C ATOM 321 CD2 PHE B 1 7.111 -11.967 -5.517 1.00 0.00 C ATOM 322 CE1 PHE B 1 9.242 -11.262 -3.826 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.615 -12.903 -4.597 1.00 0.00 C ATOM 324 CZ PHE B 1 8.693 -12.557 -3.765 1.00 0.00 C ATOM 0 H1 PHE B 1 7.698 -11.260 -9.358 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.270 -11.281 -8.717 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.962 -11.814 -7.774 1.00 0.00 H new ATOM 0 HA PHE B 1 7.524 -9.181 -8.734 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.216 -8.715 -6.290 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.187 -9.968 -6.955 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.154 -9.330 -4.785 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.276 -12.231 -6.150 1.00 0.00 H new ATOM 0 HE1 PHE B 1 10.051 -10.987 -3.165 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.174 -13.887 -4.530 1.00 0.00 H new ATOM 0 HZ PHE B 1 9.101 -13.284 -3.079 1.00 0.00 H new ATOM 336 N VAL B 2 9.471 -7.734 -7.803 1.00 0.00 N ATOM 337 CA VAL B 2 10.677 -6.903 -7.604 1.00 0.00 C ATOM 338 C VAL B 2 10.370 -5.651 -6.777 1.00 0.00 C ATOM 339 O VAL B 2 9.215 -5.248 -6.644 1.00 0.00 O ATOM 340 CB VAL B 2 11.328 -6.511 -8.945 1.00 0.00 C ATOM 341 CG1 VAL B 2 11.967 -7.714 -9.632 1.00 0.00 C ATOM 342 CG2 VAL B 2 10.373 -5.819 -9.924 1.00 0.00 C ATOM 0 H VAL B 2 8.638 -7.175 -7.986 1.00 0.00 H new ATOM 0 HA VAL B 2 11.388 -7.513 -7.048 1.00 0.00 H new ATOM 0 HB VAL B 2 12.096 -5.786 -8.676 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.416 -7.399 -10.574 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.737 -8.135 -8.986 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.205 -8.469 -9.827 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.907 -5.575 -10.842 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.541 -6.485 -10.153 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.990 -4.903 -9.473 1.00 0.00 H new ATOM 352 N ASN B 3 11.418 -5.016 -6.241 1.00 0.00 N ATOM 353 CA ASN B 3 11.346 -3.779 -5.456 1.00 0.00 C ATOM 354 C ASN B 3 11.980 -2.625 -6.261 1.00 0.00 C ATOM 355 O ASN B 3 12.973 -2.024 -5.850 1.00 0.00 O ATOM 356 CB ASN B 3 11.986 -4.024 -4.073 1.00 0.00 C ATOM 357 CG ASN B 3 11.188 -4.973 -3.193 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.320 -4.567 -2.436 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.455 -6.260 -3.254 1.00 0.00 N ATOM 0 H ASN B 3 12.372 -5.361 -6.345 1.00 0.00 H new ATOM 0 HA ASN B 3 10.315 -3.479 -5.267 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.989 -4.428 -4.212 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.095 -3.069 -3.558 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.937 -6.917 -2.670 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.180 -6.601 -3.886 1.00 0.00 H new ATOM 366 N GLN B 4 11.432 -2.360 -7.454 1.00 0.00 N ATOM 367 CA GLN B 4 12.001 -1.469 -8.483 1.00 0.00 C ATOM 368 C GLN B 4 11.066 -0.311 -8.903 1.00 0.00 C ATOM 369 O GLN B 4 10.861 -0.073 -10.094 1.00 0.00 O ATOM 370 CB GLN B 4 12.459 -2.325 -9.682 1.00 0.00 C ATOM 371 CG GLN B 4 13.594 -3.298 -9.319 1.00 0.00 C ATOM 372 CD GLN B 4 14.043 -4.185 -10.483 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.518 -4.160 -11.588 1.00 0.00 O ATOM 374 NE2 GLN B 4 15.048 -5.012 -10.285 1.00 0.00 N ATOM 0 H GLN B 4 10.546 -2.774 -7.744 1.00 0.00 H new ATOM 0 HA GLN B 4 12.861 -0.960 -8.047 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.610 -2.891 -10.064 1.00 0.00 H new ATOM 0 HB3 GLN B 4 12.792 -1.668 -10.486 1.00 0.00 H new ATOM 0 HG2 GLN B 4 14.449 -2.726 -8.959 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.266 -3.933 -8.496 1.00 0.00 H new ATOM 0 HE21 GLN B 4 15.503 -5.052 -9.373 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.372 -5.612 -11.044 1.00 0.00 H new ATOM 383 N HIS B 5 10.475 0.397 -7.928 1.00 0.00 N ATOM 384 CA HIS B 5 9.648 1.614 -8.111 1.00 0.00 C ATOM 385 C HIS B 5 8.615 1.516 -9.263 1.00 0.00 C ATOM 386 O HIS B 5 8.554 2.357 -10.167 1.00 0.00 O ATOM 387 CB HIS B 5 10.533 2.879 -8.131 1.00 0.00 C ATOM 388 CG HIS B 5 11.588 2.934 -9.211 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.366 3.060 -10.563 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.946 2.880 -9.034 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.555 3.067 -11.190 1.00 0.00 C ATOM 392 NE2 HIS B 5 13.556 2.967 -10.294 1.00 0.00 N ATOM 0 H HIS B 5 10.560 0.131 -6.947 1.00 0.00 H new ATOM 0 HA HIS B 5 9.005 1.704 -7.236 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.886 3.749 -8.239 1.00 0.00 H new ATOM 0 HB3 HIS B 5 11.027 2.968 -7.164 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.454 3.135 -11.013 1.00 0.00 H new ATOM 0 HD2 HIS B 5 13.458 2.787 -8.088 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.689 3.142 -12.259 1.00 0.00 H new ATOM 400 N LEU B 6 7.814 0.447 -9.241 1.00 0.00 N ATOM 401 CA LEU B 6 6.870 0.085 -10.301 1.00 0.00 C ATOM 402 C LEU B 6 5.762 1.148 -10.423 1.00 0.00 C ATOM 403 O LEU B 6 5.200 1.588 -9.417 1.00 0.00 O ATOM 404 CB LEU B 6 6.259 -1.307 -10.044 1.00 0.00 C ATOM 405 CG LEU B 6 7.197 -2.530 -9.929 1.00 0.00 C ATOM 406 CD1 LEU B 6 8.246 -2.593 -11.037 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.881 -2.636 -8.568 1.00 0.00 C ATOM 0 H LEU B 6 7.805 -0.210 -8.461 1.00 0.00 H new ATOM 0 HA LEU B 6 7.417 0.045 -11.243 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.682 -1.247 -9.121 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.552 -1.509 -10.849 1.00 0.00 H new ATOM 0 HG LEU B 6 6.533 -3.386 -10.044 1.00 0.00 H new ATOM 0 HD11 LEU B 6 8.871 -3.475 -10.897 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.749 -2.651 -12.006 1.00 0.00 H new ATOM 0 HD13 LEU B 6 8.868 -1.698 -11.001 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.525 -3.515 -8.552 1.00 0.00 H new ATOM 0 HD22 LEU B 6 8.481 -1.743 -8.392 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.126 -2.726 -7.787 1.00 0.00 H new ATOM 419 N CYS B 7 5.427 1.534 -11.657 1.00 0.00 N ATOM 420 CA CYS B 7 4.492 2.621 -11.966 1.00 0.00 C ATOM 421 C CYS B 7 3.608 2.280 -13.178 1.00 0.00 C ATOM 422 O CYS B 7 4.095 1.697 -14.153 1.00 0.00 O ATOM 423 CB CYS B 7 5.321 3.889 -12.235 1.00 0.00 C ATOM 424 SG CYS B 7 4.596 5.442 -11.655 1.00 0.00 S ATOM 0 H CYS B 7 5.808 1.088 -12.491 1.00 0.00 H new ATOM 0 HA CYS B 7 3.818 2.776 -11.124 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.297 3.768 -11.766 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.491 3.968 -13.309 1.00 0.00 H new ATOM 429 N GLY B 8 2.321 2.643 -13.130 1.00 0.00 N ATOM 430 CA GLY B 8 1.365 2.427 -14.231 1.00 0.00 C ATOM 431 C GLY B 8 1.308 0.966 -14.692 1.00 0.00 C ATOM 432 O GLY B 8 1.067 0.065 -13.886 1.00 0.00 O ATOM 0 H GLY B 8 1.906 3.100 -12.318 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.372 2.741 -13.910 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.642 3.059 -15.075 1.00 0.00 H new ATOM 436 N SER B 9 1.597 0.722 -15.973 1.00 0.00 N ATOM 437 CA SER B 9 1.673 -0.617 -16.592 1.00 0.00 C ATOM 438 C SER B 9 2.579 -1.591 -15.824 1.00 0.00 C ATOM 439 O SER B 9 2.251 -2.771 -15.689 1.00 0.00 O ATOM 440 CB SER B 9 2.204 -0.493 -18.027 1.00 0.00 C ATOM 441 OG SER B 9 1.432 0.436 -18.776 1.00 0.00 O ATOM 0 H SER B 9 1.792 1.472 -16.636 1.00 0.00 H new ATOM 0 HA SER B 9 0.661 -1.021 -16.574 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.246 -0.173 -18.007 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.179 -1.468 -18.514 1.00 0.00 H new ATOM 0 HG SER B 9 1.790 0.500 -19.686 1.00 0.00 H new ATOM 447 N HIS B 10 3.695 -1.106 -15.265 1.00 0.00 N ATOM 448 CA HIS B 10 4.638 -1.924 -14.495 1.00 0.00 C ATOM 449 C HIS B 10 4.099 -2.296 -13.108 1.00 0.00 C ATOM 450 O HIS B 10 4.434 -3.353 -12.572 1.00 0.00 O ATOM 451 CB HIS B 10 5.957 -1.157 -14.347 1.00 0.00 C ATOM 452 CG HIS B 10 6.565 -0.760 -15.661 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.530 0.484 -16.249 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.226 -1.598 -16.511 1.00 0.00 C ATOM 455 CE1 HIS B 10 7.164 0.400 -17.430 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.606 -0.855 -17.640 1.00 0.00 N ATOM 0 H HIS B 10 3.970 -0.126 -15.336 1.00 0.00 H new ATOM 0 HA HIS B 10 4.791 -2.856 -15.039 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.783 -0.262 -13.750 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.668 -1.774 -13.797 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.422 -2.647 -16.345 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.300 1.223 -18.115 1.00 0.00 H new ATOM 0 HE2 HIS B 10 8.115 -1.197 -18.455 1.00 0.00 H new ATOM 464 N LEU B 11 3.252 -1.442 -12.525 1.00 0.00 N ATOM 465 CA LEU B 11 2.649 -1.675 -11.216 1.00 0.00 C ATOM 466 C LEU B 11 1.525 -2.710 -11.312 1.00 0.00 C ATOM 467 O LEU B 11 1.512 -3.651 -10.526 1.00 0.00 O ATOM 468 CB LEU B 11 2.213 -0.326 -10.618 1.00 0.00 C ATOM 469 CG LEU B 11 1.640 -0.394 -9.190 1.00 0.00 C ATOM 470 CD1 LEU B 11 2.520 -1.163 -8.201 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.492 1.030 -8.668 1.00 0.00 C ATOM 0 H LEU B 11 2.965 -0.563 -12.955 1.00 0.00 H new ATOM 0 HA LEU B 11 3.376 -2.108 -10.529 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.071 0.346 -10.616 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.462 0.117 -11.272 1.00 0.00 H new ATOM 0 HG LEU B 11 0.691 -0.926 -9.259 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.047 -1.165 -7.219 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.644 -2.189 -8.546 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.496 -0.683 -8.133 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.087 1.006 -7.656 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.467 1.517 -8.657 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.816 1.587 -9.317 1.00 0.00 H new ATOM 483 N VAL B 12 0.656 -2.623 -12.324 1.00 0.00 N ATOM 484 CA VAL B 12 -0.357 -3.673 -12.568 1.00 0.00 C ATOM 485 C VAL B 12 0.249 -5.001 -13.029 1.00 0.00 C ATOM 486 O VAL B 12 -0.253 -6.056 -12.660 1.00 0.00 O ATOM 487 CB VAL B 12 -1.464 -3.242 -13.539 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.317 -2.127 -12.932 1.00 0.00 C ATOM 489 CG2 VAL B 12 -0.973 -2.786 -14.917 1.00 0.00 C ATOM 0 H VAL B 12 0.627 -1.847 -12.986 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.813 -3.830 -11.591 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.051 -4.146 -13.697 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.095 -1.838 -13.639 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.778 -2.482 -12.010 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.687 -1.265 -12.714 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.827 -2.502 -15.532 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.308 -1.930 -14.801 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.434 -3.601 -15.399 1.00 0.00 H new ATOM 499 N GLU B 13 1.366 -4.974 -13.760 1.00 0.00 N ATOM 500 CA GLU B 13 2.142 -6.177 -14.098 1.00 0.00 C ATOM 501 C GLU B 13 2.681 -6.881 -12.839 1.00 0.00 C ATOM 502 O GLU B 13 2.624 -8.108 -12.742 1.00 0.00 O ATOM 503 CB GLU B 13 3.278 -5.777 -15.060 1.00 0.00 C ATOM 504 CG GLU B 13 4.207 -6.935 -15.452 1.00 0.00 C ATOM 505 CD GLU B 13 5.162 -6.513 -16.582 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.202 -5.873 -16.297 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.888 -6.834 -17.765 1.00 0.00 O ATOM 0 H GLU B 13 1.763 -4.114 -14.138 1.00 0.00 H new ATOM 0 HA GLU B 13 1.491 -6.899 -14.591 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.841 -5.354 -15.965 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.872 -4.990 -14.595 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.783 -7.254 -14.584 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.613 -7.791 -15.773 1.00 0.00 H new ATOM 514 N ALA B 14 3.130 -6.116 -11.839 1.00 0.00 N ATOM 515 CA ALA B 14 3.603 -6.661 -10.562 1.00 0.00 C ATOM 516 C ALA B 14 2.439 -7.148 -9.681 1.00 0.00 C ATOM 517 O ALA B 14 2.529 -8.196 -9.039 1.00 0.00 O ATOM 518 CB ALA B 14 4.453 -5.598 -9.859 1.00 0.00 C ATOM 0 H ALA B 14 3.176 -5.098 -11.892 1.00 0.00 H new ATOM 0 HA ALA B 14 4.218 -7.541 -10.751 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.812 -5.990 -8.907 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.304 -5.338 -10.488 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.849 -4.709 -9.681 1.00 0.00 H new ATOM 524 N LEU B 15 1.321 -6.414 -9.693 1.00 0.00 N ATOM 525 CA LEU B 15 0.103 -6.738 -8.947 1.00 0.00 C ATOM 526 C LEU B 15 -0.530 -8.039 -9.464 1.00 0.00 C ATOM 527 O LEU B 15 -0.844 -8.930 -8.677 1.00 0.00 O ATOM 528 CB LEU B 15 -0.843 -5.521 -9.045 1.00 0.00 C ATOM 529 CG LEU B 15 -1.856 -5.322 -7.903 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.168 -5.320 -6.543 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.521 -3.961 -8.093 1.00 0.00 C ATOM 0 H LEU B 15 1.238 -5.555 -10.237 1.00 0.00 H new ATOM 0 HA LEU B 15 0.326 -6.926 -7.897 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.230 -4.622 -9.113 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.399 -5.600 -9.979 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.577 -6.139 -7.931 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.912 -5.177 -5.759 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.659 -6.272 -6.391 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.440 -4.509 -6.505 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.245 -3.795 -7.295 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.763 -3.178 -8.064 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.031 -3.936 -9.056 1.00 0.00 H new ATOM 543 N TYR B 16 -0.594 -8.214 -10.787 1.00 0.00 N ATOM 544 CA TYR B 16 -1.005 -9.466 -11.424 1.00 0.00 C ATOM 545 C TYR B 16 -0.058 -10.632 -11.089 1.00 0.00 C ATOM 546 O TYR B 16 -0.519 -11.744 -10.834 1.00 0.00 O ATOM 547 CB TYR B 16 -1.080 -9.266 -12.943 1.00 0.00 C ATOM 548 CG TYR B 16 -1.489 -10.520 -13.701 1.00 0.00 C ATOM 549 CD1 TYR B 16 -2.765 -11.083 -13.494 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.579 -11.146 -14.574 1.00 0.00 C ATOM 551 CE1 TYR B 16 -3.126 -12.273 -14.154 1.00 0.00 C ATOM 552 CE2 TYR B 16 -0.942 -12.331 -15.243 1.00 0.00 C ATOM 553 CZ TYR B 16 -2.222 -12.899 -15.035 1.00 0.00 C ATOM 554 OH TYR B 16 -2.580 -14.054 -15.665 1.00 0.00 O ATOM 0 H TYR B 16 -0.358 -7.479 -11.454 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.987 -9.731 -11.033 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.792 -8.470 -13.162 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.108 -8.933 -13.306 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.466 -10.601 -12.829 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.399 -10.717 -14.731 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.100 -12.708 -13.984 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.243 -12.807 -15.915 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.845 -14.355 -16.238 1.00 0.00 H new ATOM 564 N LEU B 17 1.257 -10.390 -11.045 1.00 0.00 N ATOM 565 CA LEU B 17 2.254 -11.428 -10.769 1.00 0.00 C ATOM 566 C LEU B 17 2.183 -11.939 -9.314 1.00 0.00 C ATOM 567 O LEU B 17 2.479 -13.110 -9.059 1.00 0.00 O ATOM 568 CB LEU B 17 3.637 -10.874 -11.152 1.00 0.00 C ATOM 569 CG LEU B 17 4.807 -11.869 -11.043 1.00 0.00 C ATOM 570 CD1 LEU B 17 4.621 -13.109 -11.921 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.101 -11.175 -11.479 1.00 0.00 C ATOM 0 H LEU B 17 1.660 -9.466 -11.200 1.00 0.00 H new ATOM 0 HA LEU B 17 2.047 -12.311 -11.374 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.590 -10.507 -12.177 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.853 -10.016 -10.516 1.00 0.00 H new ATOM 0 HG LEU B 17 4.848 -12.193 -10.003 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.478 -13.772 -11.801 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.713 -13.633 -11.623 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.540 -12.807 -12.965 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.933 -11.875 -11.404 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.003 -10.838 -12.511 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.289 -10.317 -10.833 1.00 0.00 H new ATOM 583 N VAL B 18 1.735 -11.097 -8.373 1.00 0.00 N ATOM 584 CA VAL B 18 1.484 -11.480 -6.969 1.00 0.00 C ATOM 585 C VAL B 18 0.092 -12.104 -6.778 1.00 0.00 C ATOM 586 O VAL B 18 -0.020 -13.134 -6.114 1.00 0.00 O ATOM 587 CB VAL B 18 1.723 -10.274 -6.037 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.216 -10.505 -4.608 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.227 -9.975 -5.954 1.00 0.00 C ATOM 0 H VAL B 18 1.533 -10.116 -8.564 1.00 0.00 H new ATOM 0 HA VAL B 18 2.196 -12.259 -6.696 1.00 0.00 H new ATOM 0 HB VAL B 18 1.166 -9.442 -6.468 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.414 -9.620 -4.004 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.143 -10.697 -4.629 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.730 -11.363 -4.174 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.393 -9.123 -5.295 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.750 -10.846 -5.559 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.607 -9.744 -6.949 1.00 0.00 H new ATOM 599 N CYS B 19 -0.965 -11.531 -7.364 1.00 0.00 N ATOM 600 CA CYS B 19 -2.347 -11.992 -7.164 1.00 0.00 C ATOM 601 C CYS B 19 -2.739 -13.211 -8.024 1.00 0.00 C ATOM 602 O CYS B 19 -3.654 -13.957 -7.661 1.00 0.00 O ATOM 603 CB CYS B 19 -3.299 -10.823 -7.435 1.00 0.00 C ATOM 604 SG CYS B 19 -3.042 -9.339 -6.427 1.00 0.00 S ATOM 0 H CYS B 19 -0.888 -10.732 -7.993 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.423 -12.332 -6.131 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.211 -10.545 -8.485 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.321 -11.170 -7.282 1.00 0.00 H new ATOM 609 N GLY B 20 -2.059 -13.438 -9.154 1.00 0.00 N ATOM 610 CA GLY B 20 -2.284 -14.566 -10.060 1.00 0.00 C ATOM 611 C GLY B 20 -3.687 -14.605 -10.682 1.00 0.00 C ATOM 612 O GLY B 20 -4.335 -13.577 -10.891 1.00 0.00 O ATOM 0 H GLY B 20 -1.313 -12.820 -9.472 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.545 -14.527 -10.860 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.115 -15.495 -9.515 1.00 0.00 H new ATOM 616 N GLU B 21 -4.182 -15.817 -10.951 1.00 0.00 N ATOM 617 CA GLU B 21 -5.488 -16.072 -11.585 1.00 0.00 C ATOM 618 C GLU B 21 -6.713 -15.662 -10.737 1.00 0.00 C ATOM 619 O GLU B 21 -7.842 -15.683 -11.232 1.00 0.00 O ATOM 620 CB GLU B 21 -5.567 -17.551 -12.006 1.00 0.00 C ATOM 621 CG GLU B 21 -5.597 -18.530 -10.823 1.00 0.00 C ATOM 622 CD GLU B 21 -5.631 -19.988 -11.324 1.00 0.00 C ATOM 623 OE1 GLU B 21 -6.741 -20.529 -11.554 1.00 0.00 O ATOM 624 OE2 GLU B 21 -4.551 -20.606 -11.491 1.00 0.00 O ATOM 0 H GLU B 21 -3.675 -16.674 -10.729 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.540 -15.424 -12.460 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.461 -17.700 -12.612 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.711 -17.786 -12.638 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.720 -18.376 -10.195 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.471 -18.333 -10.203 1.00 0.00 H new ATOM 631 N ARG B 22 -6.506 -15.259 -9.473 1.00 0.00 N ATOM 632 CA ARG B 22 -7.554 -14.769 -8.559 1.00 0.00 C ATOM 633 C ARG B 22 -7.942 -13.301 -8.799 1.00 0.00 C ATOM 634 O ARG B 22 -8.937 -12.834 -8.245 1.00 0.00 O ATOM 635 CB ARG B 22 -7.129 -15.013 -7.095 1.00 0.00 C ATOM 636 CG ARG B 22 -6.662 -16.443 -6.768 1.00 0.00 C ATOM 637 CD ARG B 22 -7.685 -17.519 -7.171 1.00 0.00 C ATOM 638 NE ARG B 22 -7.209 -18.874 -6.826 1.00 0.00 N ATOM 639 CZ ARG B 22 -7.779 -20.016 -7.166 1.00 0.00 C ATOM 640 NH1 ARG B 22 -8.880 -20.064 -7.866 1.00 0.00 N ATOM 641 NH2 ARG B 22 -7.245 -21.148 -6.805 1.00 0.00 N ATOM 0 H ARG B 22 -5.580 -15.265 -9.046 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.457 -15.341 -8.771 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -6.323 -14.322 -6.849 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.969 -14.767 -6.446 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.719 -16.637 -7.280 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -6.466 -16.519 -5.699 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -8.634 -17.327 -6.670 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -7.873 -17.460 -8.243 1.00 0.00 H new ATOM 0 HE ARG B 22 -6.356 -18.934 -6.270 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -9.329 -19.200 -8.169 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -9.291 -20.965 -8.109 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -6.384 -21.154 -6.258 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -7.688 -22.028 -7.069 1.00 0.00 H new ATOM 655 N GLY B 23 -7.197 -12.586 -9.647 1.00 0.00 N ATOM 656 CA GLY B 23 -7.463 -11.198 -10.039 1.00 0.00 C ATOM 657 C GLY B 23 -7.082 -10.153 -8.984 1.00 0.00 C ATOM 658 O GLY B 23 -6.645 -10.480 -7.879 1.00 0.00 O ATOM 0 H GLY B 23 -6.365 -12.970 -10.095 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.918 -10.983 -10.958 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.524 -11.095 -10.266 1.00 0.00 H new ATOM 662 N PHE B 24 -7.220 -8.876 -9.343 1.00 0.00 N ATOM 663 CA PHE B 24 -6.832 -7.725 -8.516 1.00 0.00 C ATOM 664 C PHE B 24 -7.649 -6.461 -8.832 1.00 0.00 C ATOM 665 O PHE B 24 -8.272 -6.347 -9.891 1.00 0.00 O ATOM 666 CB PHE B 24 -5.327 -7.458 -8.701 1.00 0.00 C ATOM 667 CG PHE B 24 -4.923 -7.005 -10.095 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.638 -7.954 -11.096 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.849 -5.631 -10.400 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.307 -7.533 -12.395 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.498 -5.211 -11.697 1.00 0.00 C ATOM 672 CZ PHE B 24 -4.229 -6.163 -12.691 1.00 0.00 C ATOM 0 H PHE B 24 -7.616 -8.603 -10.242 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.045 -7.973 -7.476 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.017 -6.698 -7.984 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.779 -8.368 -8.458 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.674 -9.008 -10.864 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.062 -4.898 -9.636 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.112 -8.264 -13.166 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.436 -4.157 -11.926 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.961 -5.841 -13.687 1.00 0.00 H new ATOM 682 N PHE B 25 -7.604 -5.490 -7.917 1.00 0.00 N ATOM 683 CA PHE B 25 -8.118 -4.128 -8.088 1.00 0.00 C ATOM 684 C PHE B 25 -6.960 -3.122 -8.218 1.00 0.00 C ATOM 685 O PHE B 25 -5.886 -3.338 -7.655 1.00 0.00 O ATOM 686 CB PHE B 25 -9.046 -3.792 -6.912 1.00 0.00 C ATOM 687 CG PHE B 25 -9.577 -2.366 -6.925 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.505 -1.964 -7.902 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.114 -1.432 -5.978 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.965 -0.635 -7.940 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.579 -0.106 -6.007 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.497 0.296 -6.994 1.00 0.00 C ATOM 0 H PHE B 25 -7.190 -5.637 -6.996 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.694 -4.062 -9.011 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.890 -4.482 -6.921 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.507 -3.959 -5.979 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.866 -2.679 -8.627 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.399 -1.736 -5.227 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.676 -0.330 -8.694 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.231 0.604 -5.271 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.843 1.319 -7.026 1.00 0.00 H new ATOM 702 N TYR B 26 -7.162 -2.019 -8.941 1.00 0.00 N ATOM 703 CA TYR B 26 -6.177 -0.949 -9.105 1.00 0.00 C ATOM 704 C TYR B 26 -6.862 0.426 -9.114 1.00 0.00 C ATOM 705 O TYR B 26 -7.902 0.616 -9.749 1.00 0.00 O ATOM 706 CB TYR B 26 -5.386 -1.209 -10.393 1.00 0.00 C ATOM 707 CG TYR B 26 -4.358 -0.145 -10.716 1.00 0.00 C ATOM 708 CD1 TYR B 26 -3.064 -0.227 -10.175 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.701 0.920 -11.570 1.00 0.00 C ATOM 710 CE1 TYR B 26 -2.104 0.750 -10.502 1.00 0.00 C ATOM 711 CE2 TYR B 26 -3.747 1.904 -11.894 1.00 0.00 C ATOM 712 CZ TYR B 26 -2.441 1.820 -11.361 1.00 0.00 C ATOM 713 OH TYR B 26 -1.503 2.757 -11.676 1.00 0.00 O ATOM 0 H TYR B 26 -8.034 -1.841 -9.440 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.485 -0.943 -8.263 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.882 -2.172 -10.308 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.085 -1.288 -11.226 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.806 -1.038 -9.510 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.699 0.983 -11.978 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.106 0.681 -10.095 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.013 2.721 -12.548 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.896 3.424 -12.277 1.00 0.00 H new