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= 0.877 K(o=1,f=0.23) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0.125 USER MOD Single : A 1 GLY N :NH3+ -151:sc= 1.22 (180deg=0.762) USER MOD Single : A 8 THR OG1 : rot -173:sc= 0.00575 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0146 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0155 K(o=-0.015,f=-0.55) USER MOD Single : A 18 ASN : amide:sc= 0.478 X(o=0.48,f=0) USER MOD Single : A 21 ASN : amide:sc= 0.61 K(o=0.61,f=-0.22) USER MOD Single : B 1 PHE N :NH3+ -108:sc= 0.0571 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0206 X(o=-0.021,f=0.31) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.988 K(o=0.99,f=-3!) 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 -3.806 4.670 -2.357 1.00 0.00 N ATOM 2 CA GLY A 1 -3.709 3.708 -3.483 1.00 0.00 C ATOM 3 C GLY A 1 -2.341 3.038 -3.555 1.00 0.00 C ATOM 4 O GLY A 1 -1.409 3.432 -2.854 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.792 4.726 -2.033 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.202 4.350 -1.574 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.492 5.609 -2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.480 2.945 -3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.906 4.228 -4.420 1.00 0.00 H new ATOM 10 N ILE A 2 -2.200 2.011 -4.398 1.00 0.00 N ATOM 11 CA ILE A 2 -0.977 1.181 -4.498 1.00 0.00 C ATOM 12 C ILE A 2 0.210 1.933 -5.134 1.00 0.00 C ATOM 13 O ILE A 2 1.361 1.757 -4.725 1.00 0.00 O ATOM 14 CB ILE A 2 -1.317 -0.152 -5.220 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.147 -1.157 -5.234 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.816 0.070 -6.660 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.138 -1.783 -3.869 1.00 0.00 C ATOM 0 H ILE A 2 -2.936 1.722 -5.042 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.635 0.945 -3.490 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.124 -0.585 -4.628 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.368 -1.950 -5.949 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.752 -0.651 -5.587 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.040 -0.893 -7.120 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.718 0.682 -6.642 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.044 0.578 -7.238 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.973 -2.479 -3.955 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.391 -0.999 -3.155 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.746 -2.318 -3.522 1.00 0.00 H new ATOM 29 N VAL A 3 -0.052 2.839 -6.083 1.00 0.00 N ATOM 30 CA VAL A 3 0.979 3.671 -6.736 1.00 0.00 C ATOM 31 C VAL A 3 1.654 4.636 -5.751 1.00 0.00 C ATOM 32 O VAL A 3 2.857 4.879 -5.831 1.00 0.00 O ATOM 33 CB VAL A 3 0.371 4.379 -7.964 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.617 5.489 -7.590 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.435 4.961 -8.895 1.00 0.00 C ATOM 0 H VAL A 3 -0.995 3.021 -6.427 1.00 0.00 H new ATOM 0 HA VAL A 3 1.783 3.025 -7.090 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.171 3.593 -8.489 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.009 5.948 -8.498 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.439 5.065 -7.013 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.106 6.245 -6.993 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.951 5.447 -9.742 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.034 5.691 -8.351 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.080 4.160 -9.257 1.00 0.00 H new ATOM 45 N GLU A 4 0.917 5.081 -4.731 1.00 0.00 N ATOM 46 CA GLU A 4 1.393 5.933 -3.629 1.00 0.00 C ATOM 47 C GLU A 4 2.238 5.161 -2.590 1.00 0.00 C ATOM 48 O GLU A 4 2.571 5.703 -1.532 1.00 0.00 O ATOM 49 CB GLU A 4 0.193 6.628 -2.960 1.00 0.00 C ATOM 50 CG GLU A 4 -0.654 7.487 -3.912 1.00 0.00 C ATOM 51 CD GLU A 4 -1.892 8.031 -3.184 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.855 7.251 -2.982 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.910 9.226 -2.800 1.00 0.00 O ATOM 0 H GLU A 4 -0.072 4.849 -4.643 1.00 0.00 H new ATOM 0 HA GLU A 4 2.058 6.683 -4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.446 5.869 -2.509 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.559 7.258 -2.150 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.056 8.314 -4.294 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.962 6.892 -4.772 1.00 0.00 H new ATOM 60 N GLN A 5 2.568 3.896 -2.875 1.00 0.00 N ATOM 61 CA GLN A 5 3.420 3.025 -2.064 1.00 0.00 C ATOM 62 C GLN A 5 4.556 2.382 -2.879 1.00 0.00 C ATOM 63 O GLN A 5 5.689 2.344 -2.407 1.00 0.00 O ATOM 64 CB GLN A 5 2.544 1.934 -1.417 1.00 0.00 C ATOM 65 CG GLN A 5 1.558 2.471 -0.366 1.00 0.00 C ATOM 66 CD GLN A 5 0.458 1.455 -0.071 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.586 0.581 0.774 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.648 1.517 -0.783 1.00 0.00 N ATOM 0 H GLN A 5 2.231 3.432 -3.718 1.00 0.00 H new ATOM 0 HA GLN A 5 3.896 3.637 -1.298 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.984 1.421 -2.198 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.191 1.192 -0.949 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.095 2.707 0.553 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.113 3.400 -0.722 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.760 2.244 -1.489 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.393 0.838 -0.628 1.00 0.00 H new ATOM 77 N CYS A 6 4.267 1.897 -4.093 1.00 0.00 N ATOM 78 CA CYS A 6 5.209 1.142 -4.935 1.00 0.00 C ATOM 79 C CYS A 6 5.873 1.957 -6.060 1.00 0.00 C ATOM 80 O CYS A 6 6.826 1.459 -6.662 1.00 0.00 O ATOM 81 CB CYS A 6 4.442 -0.022 -5.561 1.00 0.00 C ATOM 82 SG CYS A 6 3.755 -1.215 -4.392 1.00 0.00 S ATOM 0 H CYS A 6 3.353 2.020 -4.528 1.00 0.00 H new ATOM 0 HA CYS A 6 6.023 0.821 -4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.628 0.383 -6.162 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.109 -0.550 -6.243 1.00 0.00 H new ATOM 87 N CYS A 7 5.383 3.167 -6.370 1.00 0.00 N ATOM 88 CA CYS A 7 5.993 4.077 -7.351 1.00 0.00 C ATOM 89 C CYS A 7 6.656 5.290 -6.682 1.00 0.00 C ATOM 90 O CYS A 7 7.758 5.682 -7.074 1.00 0.00 O ATOM 91 CB CYS A 7 4.941 4.480 -8.393 1.00 0.00 C ATOM 92 SG CYS A 7 5.525 5.630 -9.664 1.00 0.00 S ATOM 0 H CYS A 7 4.539 3.546 -5.940 1.00 0.00 H new ATOM 0 HA CYS A 7 6.800 3.553 -7.863 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.572 3.579 -8.882 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.094 4.932 -7.876 1.00 0.00 H new ATOM 97 N THR A 8 6.049 5.852 -5.631 1.00 0.00 N ATOM 98 CA THR A 8 6.639 6.958 -4.849 1.00 0.00 C ATOM 99 C THR A 8 7.789 6.488 -3.944 1.00 0.00 C ATOM 100 O THR A 8 8.728 7.242 -3.686 1.00 0.00 O ATOM 101 CB THR A 8 5.566 7.620 -3.972 1.00 0.00 C ATOM 102 OG1 THR A 8 4.933 6.622 -3.198 1.00 0.00 O ATOM 103 CG2 THR A 8 4.491 8.316 -4.809 1.00 0.00 C ATOM 0 H THR A 8 5.133 5.556 -5.293 1.00 0.00 H new ATOM 0 HA THR A 8 7.039 7.671 -5.570 1.00 0.00 H new ATOM 0 HB THR A 8 6.060 8.366 -3.349 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.174 7.013 -2.717 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.753 8.770 -4.148 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.952 9.089 -5.424 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.001 7.585 -5.452 1.00 0.00 H new ATOM 111 N SER A 9 7.728 5.230 -3.497 1.00 0.00 N ATOM 112 CA SER A 9 8.669 4.548 -2.598 1.00 0.00 C ATOM 113 C SER A 9 8.830 3.070 -3.005 1.00 0.00 C ATOM 114 O SER A 9 8.252 2.620 -3.997 1.00 0.00 O ATOM 115 CB SER A 9 8.141 4.626 -1.152 1.00 0.00 C ATOM 116 OG SER A 9 8.078 5.966 -0.692 1.00 0.00 O ATOM 0 H SER A 9 6.963 4.614 -3.774 1.00 0.00 H new ATOM 0 HA SER A 9 9.640 5.039 -2.667 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.150 4.176 -1.101 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.789 4.045 -0.495 1.00 0.00 H new ATOM 0 HG SER A 9 7.738 5.981 0.227 1.00 0.00 H new ATOM 122 N ILE A 10 9.619 2.304 -2.243 1.00 0.00 N ATOM 123 CA ILE A 10 9.696 0.838 -2.362 1.00 0.00 C ATOM 124 C ILE A 10 8.591 0.201 -1.499 1.00 0.00 C ATOM 125 O ILE A 10 8.344 0.652 -0.378 1.00 0.00 O ATOM 126 CB ILE A 10 11.092 0.308 -1.961 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.271 1.039 -2.645 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.177 -1.205 -2.239 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.318 0.907 -4.172 1.00 0.00 C ATOM 0 H ILE A 10 10.229 2.685 -1.519 1.00 0.00 H new ATOM 0 HA ILE A 10 9.542 0.561 -3.405 1.00 0.00 H new ATOM 0 HB ILE A 10 11.195 0.509 -0.895 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.221 2.097 -2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.205 0.655 -2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.163 -1.572 -1.954 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.415 -1.725 -1.659 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.014 -1.390 -3.301 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.179 1.453 -4.558 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.404 -0.145 -4.444 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.405 1.319 -4.601 1.00 0.00 H new ATOM 141 N CYS A 11 7.957 -0.864 -1.997 1.00 0.00 N ATOM 142 CA CYS A 11 6.910 -1.623 -1.299 1.00 0.00 C ATOM 143 C CYS A 11 7.259 -3.123 -1.130 1.00 0.00 C ATOM 144 O CYS A 11 8.434 -3.496 -1.125 1.00 0.00 O ATOM 145 CB CYS A 11 5.584 -1.350 -2.024 1.00 0.00 C ATOM 146 SG CYS A 11 5.395 -2.139 -3.636 1.00 0.00 S ATOM 0 H CYS A 11 8.163 -1.235 -2.925 1.00 0.00 H new ATOM 0 HA CYS A 11 6.818 -1.286 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.766 -1.677 -1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.477 -0.273 -2.153 1.00 0.00 H new ATOM 151 N SER A 12 6.251 -3.984 -0.940 1.00 0.00 N ATOM 152 CA SER A 12 6.389 -5.430 -0.699 1.00 0.00 C ATOM 153 C SER A 12 5.279 -6.226 -1.388 1.00 0.00 C ATOM 154 O SER A 12 4.147 -5.756 -1.506 1.00 0.00 O ATOM 155 CB SER A 12 6.385 -5.672 0.812 1.00 0.00 C ATOM 156 OG SER A 12 6.273 -7.050 1.123 1.00 0.00 O ATOM 0 H SER A 12 5.277 -3.682 -0.950 1.00 0.00 H new ATOM 0 HA SER A 12 7.330 -5.777 -1.126 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.302 -5.275 1.246 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.556 -5.128 1.265 1.00 0.00 H new ATOM 0 HG SER A 12 6.275 -7.167 2.096 1.00 0.00 H new ATOM 162 N LEU A 13 5.572 -7.467 -1.771 1.00 0.00 N ATOM 163 CA LEU A 13 4.605 -8.423 -2.308 1.00 0.00 C ATOM 164 C LEU A 13 3.425 -8.709 -1.361 1.00 0.00 C ATOM 165 O LEU A 13 2.317 -8.954 -1.824 1.00 0.00 O ATOM 166 CB LEU A 13 5.340 -9.706 -2.747 1.00 0.00 C ATOM 167 CG LEU A 13 5.823 -10.675 -1.642 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.349 -11.946 -2.305 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.963 -10.111 -0.790 1.00 0.00 C ATOM 0 H LEU A 13 6.517 -7.847 -1.715 1.00 0.00 H new ATOM 0 HA LEU A 13 4.139 -7.967 -3.182 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.678 -10.260 -3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.208 -9.410 -3.336 1.00 0.00 H new ATOM 0 HG LEU A 13 4.968 -10.854 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.694 -12.640 -1.539 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.551 -12.411 -2.884 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.178 -11.695 -2.967 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.251 -10.844 -0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.819 -9.891 -1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.632 -9.196 -0.299 1.00 0.00 H new ATOM 181 N TYR A 14 3.616 -8.578 -0.045 1.00 0.00 N ATOM 182 CA TYR A 14 2.525 -8.675 0.933 1.00 0.00 C ATOM 183 C TYR A 14 1.616 -7.431 0.925 1.00 0.00 C ATOM 184 O TYR A 14 0.418 -7.535 1.196 1.00 0.00 O ATOM 185 CB TYR A 14 3.115 -8.951 2.322 1.00 0.00 C ATOM 186 CG TYR A 14 3.932 -10.232 2.392 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.305 -11.476 2.179 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.316 -10.179 2.646 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.063 -12.662 2.203 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.078 -11.364 2.674 1.00 0.00 C ATOM 191 CZ TYR A 14 5.455 -12.610 2.447 1.00 0.00 C ATOM 192 OH TYR A 14 6.194 -13.753 2.473 1.00 0.00 O ATOM 0 H TYR A 14 4.529 -8.402 0.373 1.00 0.00 H new ATOM 0 HA TYR A 14 1.880 -9.507 0.652 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.746 -8.111 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.304 -9.007 3.048 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.241 -11.520 1.997 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.795 -9.227 2.820 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.581 -13.613 2.035 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.139 -11.319 2.869 1.00 0.00 H new ATOM 0 HH TYR A 14 7.132 -13.532 2.653 1.00 0.00 H new ATOM 202 N GLN A 15 2.157 -6.271 0.536 1.00 0.00 N ATOM 203 CA GLN A 15 1.382 -5.055 0.260 1.00 0.00 C ATOM 204 C GLN A 15 0.731 -5.092 -1.134 1.00 0.00 C ATOM 205 O GLN A 15 -0.251 -4.387 -1.354 1.00 0.00 O ATOM 206 CB GLN A 15 2.248 -3.791 0.436 1.00 0.00 C ATOM 207 CG GLN A 15 2.884 -3.660 1.835 1.00 0.00 C ATOM 208 CD GLN A 15 1.892 -3.491 2.993 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.696 -3.278 2.836 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.356 -3.575 4.222 1.00 0.00 N ATOM 0 H GLN A 15 3.161 -6.148 0.402 1.00 0.00 H new ATOM 0 HA GLN A 15 0.575 -5.015 0.991 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.040 -3.797 -0.313 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.634 -2.912 0.243 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.491 -4.545 2.024 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.560 -2.805 1.830 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.348 -3.752 4.382 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.724 -3.463 5.015 1.00 0.00 H new ATOM 219 N LEU A 16 1.214 -5.938 -2.058 1.00 0.00 N ATOM 220 CA LEU A 16 0.539 -6.216 -3.330 1.00 0.00 C ATOM 221 C LEU A 16 -0.661 -7.166 -3.110 1.00 0.00 C ATOM 222 O LEU A 16 -1.753 -6.911 -3.619 1.00 0.00 O ATOM 223 CB LEU A 16 1.527 -6.769 -4.386 1.00 0.00 C ATOM 224 CG LEU A 16 2.735 -5.889 -4.781 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.260 -6.286 -6.161 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.454 -4.393 -4.826 1.00 0.00 C ATOM 0 H LEU A 16 2.089 -6.450 -1.940 1.00 0.00 H new ATOM 0 HA LEU A 16 0.152 -5.276 -3.724 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.913 -7.719 -4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.961 -6.985 -5.292 1.00 0.00 H new ATOM 0 HG LEU A 16 3.463 -6.068 -3.990 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.110 -5.656 -6.422 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.574 -7.330 -6.145 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.471 -6.156 -6.902 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.361 -3.861 -5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.670 -4.192 -5.556 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.130 -4.054 -3.842 1.00 0.00 H new ATOM 238 N GLU A 17 -0.525 -8.208 -2.276 1.00 0.00 N ATOM 239 CA GLU A 17 -1.644 -9.104 -1.924 1.00 0.00 C ATOM 240 C GLU A 17 -2.808 -8.400 -1.198 1.00 0.00 C ATOM 241 O GLU A 17 -3.935 -8.891 -1.249 1.00 0.00 O ATOM 242 CB GLU A 17 -1.187 -10.321 -1.095 1.00 0.00 C ATOM 243 CG GLU A 17 -0.458 -11.372 -1.938 1.00 0.00 C ATOM 244 CD GLU A 17 -0.533 -12.770 -1.301 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.091 -13.003 -0.240 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.215 -13.651 -1.882 1.00 0.00 O ATOM 0 H GLU A 17 0.357 -8.455 -1.827 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.019 -9.447 -2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.529 -9.983 -0.294 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.055 -10.780 -0.622 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.895 -11.404 -2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.586 -11.082 -2.056 1.00 0.00 H new ATOM 253 N ASN A 18 -2.583 -7.222 -0.602 1.00 0.00 N ATOM 254 CA ASN A 18 -3.640 -6.379 -0.018 1.00 0.00 C ATOM 255 C ASN A 18 -4.753 -6.003 -1.025 1.00 0.00 C ATOM 256 O ASN A 18 -5.889 -5.751 -0.621 1.00 0.00 O ATOM 257 CB ASN A 18 -2.956 -5.117 0.540 1.00 0.00 C ATOM 258 CG ASN A 18 -3.928 -4.158 1.209 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.368 -4.365 2.332 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.304 -3.084 0.546 1.00 0.00 N ATOM 0 H ASN A 18 -1.650 -6.820 -0.509 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.147 -6.940 0.767 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.193 -5.413 1.260 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.445 -4.599 -0.271 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.960 -2.427 0.969 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.939 -2.909 -0.390 1.00 0.00 H new ATOM 267 N TYR A 19 -4.440 -6.002 -2.328 1.00 0.00 N ATOM 268 CA TYR A 19 -5.355 -5.644 -3.420 1.00 0.00 C ATOM 269 C TYR A 19 -5.918 -6.863 -4.171 1.00 0.00 C ATOM 270 O TYR A 19 -6.739 -6.708 -5.079 1.00 0.00 O ATOM 271 CB TYR A 19 -4.630 -4.682 -4.366 1.00 0.00 C ATOM 272 CG TYR A 19 -4.220 -3.377 -3.713 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.038 -3.318 -2.957 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.026 -2.232 -3.844 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.694 -2.139 -2.275 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.676 -1.040 -3.178 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.524 -1.002 -2.361 1.00 0.00 C ATOM 278 OH TYR A 19 -3.198 0.129 -1.678 1.00 0.00 O ATOM 0 H TYR A 19 -3.511 -6.259 -2.662 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.228 -5.156 -2.987 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.742 -5.175 -4.760 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.278 -4.465 -5.215 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.392 -4.181 -2.900 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.915 -2.266 -4.456 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.791 -2.103 -1.683 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.288 -0.157 -3.292 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.873 0.819 -1.846 1.00 0.00 H new ATOM 288 N CYS A 20 -5.481 -8.071 -3.805 1.00 0.00 N ATOM 289 CA CYS A 20 -5.868 -9.339 -4.416 1.00 0.00 C ATOM 290 C CYS A 20 -7.092 -9.968 -3.716 1.00 0.00 C ATOM 291 O CYS A 20 -7.304 -9.774 -2.515 1.00 0.00 O ATOM 292 CB CYS A 20 -4.637 -10.257 -4.391 1.00 0.00 C ATOM 293 SG CYS A 20 -4.777 -11.815 -5.297 1.00 0.00 S ATOM 0 H CYS A 20 -4.818 -8.194 -3.040 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.186 -9.181 -5.447 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.789 -9.703 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.403 -10.486 -3.351 1.00 0.00 H new ATOM 298 N ASN A 21 -7.888 -10.732 -4.470 1.00 0.00 N ATOM 299 CA ASN A 21 -9.084 -11.464 -4.024 1.00 0.00 C ATOM 300 C ASN A 21 -8.763 -12.560 -2.980 1.00 0.00 C ATOM 301 O ASN A 21 -9.231 -12.439 -1.825 1.00 0.00 O ATOM 302 CB ASN A 21 -9.745 -12.024 -5.302 1.00 0.00 C ATOM 303 CG ASN A 21 -10.986 -12.883 -5.112 1.00 0.00 C ATOM 304 OD1 ASN A 21 -11.665 -12.873 -4.093 1.00 0.00 O ATOM 305 ND2 ASN A 21 -11.333 -13.635 -6.132 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.059 -13.537 -3.324 1.00 0.00 O ATOM 0 H ASN A 21 -7.707 -10.866 -5.465 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.769 -10.800 -3.496 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.008 -11.184 -5.944 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.002 -12.614 -5.838 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.171 -14.214 -6.077 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.764 -13.640 -6.979 1.00 0.00 H new ATOM 314 N PHE B 1 11.489 -10.286 -4.427 1.00 0.00 N ATOM 315 CA PHE B 1 10.446 -9.905 -5.417 1.00 0.00 C ATOM 316 C PHE B 1 10.660 -8.465 -5.912 1.00 0.00 C ATOM 317 O PHE B 1 11.275 -7.654 -5.213 1.00 0.00 O ATOM 318 CB PHE B 1 9.025 -10.111 -4.856 1.00 0.00 C ATOM 319 CG PHE B 1 7.937 -9.931 -5.897 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.675 -10.959 -6.826 1.00 0.00 C ATOM 321 CD2 PHE B 1 7.239 -8.712 -5.993 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.746 -10.749 -7.862 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.315 -8.508 -7.031 1.00 0.00 C ATOM 324 CZ PHE B 1 6.077 -9.518 -7.973 1.00 0.00 C ATOM 0 H1 PHE B 1 12.146 -10.967 -4.859 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.014 -9.438 -4.132 1.00 0.00 H new ATOM 0 H3 PHE B 1 11.038 -10.720 -3.597 1.00 0.00 H new ATOM 0 HA PHE B 1 10.545 -10.569 -6.276 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.951 -11.113 -4.432 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.858 -9.407 -4.041 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.187 -11.906 -6.743 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.414 -7.932 -5.267 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.547 -11.536 -8.574 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.786 -7.569 -7.103 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.381 -9.351 -8.782 1.00 0.00 H new ATOM 336 N VAL B 2 10.152 -8.120 -7.103 1.00 0.00 N ATOM 337 CA VAL B 2 10.309 -6.783 -7.713 1.00 0.00 C ATOM 338 C VAL B 2 9.402 -5.718 -7.077 1.00 0.00 C ATOM 339 O VAL B 2 8.176 -5.793 -7.140 1.00 0.00 O ATOM 340 CB VAL B 2 10.156 -6.817 -9.248 1.00 0.00 C ATOM 341 CG1 VAL B 2 11.346 -7.545 -9.881 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.863 -7.477 -9.751 1.00 0.00 C ATOM 0 H VAL B 2 9.613 -8.766 -7.680 1.00 0.00 H new ATOM 0 HA VAL B 2 11.334 -6.482 -7.496 1.00 0.00 H new ATOM 0 HB VAL B 2 10.115 -5.770 -9.549 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.227 -7.563 -10.964 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.269 -7.024 -9.626 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.390 -8.567 -9.504 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.843 -7.455 -10.841 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.825 -8.511 -9.408 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.002 -6.934 -9.361 1.00 0.00 H new ATOM 352 N ASN B 3 10.021 -4.702 -6.469 1.00 0.00 N ATOM 353 CA ASN B 3 9.342 -3.563 -5.826 1.00 0.00 C ATOM 354 C ASN B 3 9.995 -2.196 -6.158 1.00 0.00 C ATOM 355 O ASN B 3 9.702 -1.183 -5.523 1.00 0.00 O ATOM 356 CB ASN B 3 9.273 -3.818 -4.307 1.00 0.00 C ATOM 357 CG ASN B 3 8.487 -5.061 -3.922 1.00 0.00 C ATOM 358 OD1 ASN B 3 7.271 -5.055 -3.848 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.140 -6.172 -3.663 1.00 0.00 N ATOM 0 H ASN B 3 11.037 -4.643 -6.406 1.00 0.00 H new ATOM 0 HA ASN B 3 8.332 -3.494 -6.230 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.287 -3.907 -3.918 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.822 -2.951 -3.824 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.629 -7.016 -3.404 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.158 -6.191 -3.721 1.00 0.00 H new ATOM 366 N GLN B 4 10.906 -2.169 -7.139 1.00 0.00 N ATOM 367 CA GLN B 4 11.788 -1.046 -7.483 1.00 0.00 C ATOM 368 C GLN B 4 11.091 0.052 -8.314 1.00 0.00 C ATOM 369 O GLN B 4 11.289 0.156 -9.528 1.00 0.00 O ATOM 370 CB GLN B 4 13.049 -1.589 -8.189 1.00 0.00 C ATOM 371 CG GLN B 4 13.769 -2.681 -7.383 1.00 0.00 C ATOM 372 CD GLN B 4 15.130 -3.028 -7.986 1.00 0.00 C ATOM 373 OE1 GLN B 4 16.173 -2.578 -7.527 1.00 0.00 O ATOM 374 NE2 GLN B 4 15.184 -3.831 -9.031 1.00 0.00 N ATOM 0 H GLN B 4 11.056 -2.974 -7.747 1.00 0.00 H new ATOM 0 HA GLN B 4 12.075 -0.552 -6.554 1.00 0.00 H new ATOM 0 HB2 GLN B 4 12.768 -1.990 -9.163 1.00 0.00 H new ATOM 0 HB3 GLN B 4 13.739 -0.765 -8.371 1.00 0.00 H new ATOM 0 HG2 GLN B 4 13.902 -2.345 -6.355 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.148 -3.576 -7.348 1.00 0.00 H new ATOM 0 HE21 GLN B 4 14.325 -4.214 -9.425 1.00 0.00 H new ATOM 0 HE22 GLN B 4 16.085 -4.069 -9.445 1.00 0.00 H new ATOM 383 N HIS B 5 10.261 0.877 -7.663 1.00 0.00 N ATOM 384 CA HIS B 5 9.558 2.023 -8.270 1.00 0.00 C ATOM 385 C HIS B 5 8.717 1.665 -9.524 1.00 0.00 C ATOM 386 O HIS B 5 8.658 2.437 -10.486 1.00 0.00 O ATOM 387 CB HIS B 5 10.530 3.202 -8.471 1.00 0.00 C ATOM 388 CG HIS B 5 11.036 3.792 -7.179 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.388 4.741 -6.422 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.230 3.530 -6.558 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.161 5.043 -5.368 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.303 4.330 -5.408 1.00 0.00 N ATOM 0 H HIS B 5 10.052 0.766 -6.671 1.00 0.00 H new ATOM 0 HA HIS B 5 8.797 2.349 -7.561 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.380 2.865 -9.064 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.029 3.981 -9.045 1.00 0.00 H new ATOM 0 HD1 HIS B 5 9.475 5.146 -6.627 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.981 2.831 -6.895 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.904 5.756 -4.598 1.00 0.00 H new ATOM 400 N LEU B 6 8.066 0.493 -9.530 1.00 0.00 N ATOM 401 CA LEU B 6 7.150 0.084 -10.606 1.00 0.00 C ATOM 402 C LEU B 6 5.932 1.024 -10.610 1.00 0.00 C ATOM 403 O LEU B 6 5.349 1.300 -9.561 1.00 0.00 O ATOM 404 CB LEU B 6 6.692 -1.383 -10.454 1.00 0.00 C ATOM 405 CG LEU B 6 7.752 -2.510 -10.516 1.00 0.00 C ATOM 406 CD1 LEU B 6 8.866 -2.262 -11.535 1.00 0.00 C ATOM 407 CD2 LEU B 6 8.380 -2.770 -9.154 1.00 0.00 C ATOM 0 H LEU B 6 8.160 -0.200 -8.787 1.00 0.00 H new ATOM 0 HA LEU B 6 7.683 0.154 -11.554 1.00 0.00 H new ATOM 0 HB2 LEU B 6 6.175 -1.469 -9.498 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.956 -1.580 -11.233 1.00 0.00 H new ATOM 0 HG LEU B 6 7.195 -3.388 -10.844 1.00 0.00 H new ATOM 0 HD11 LEU B 6 9.568 -3.096 -11.517 1.00 0.00 H new ATOM 0 HD12 LEU B 6 8.434 -2.172 -12.532 1.00 0.00 H new ATOM 0 HD13 LEU B 6 9.391 -1.341 -11.283 1.00 0.00 H new ATOM 0 HD21 LEU B 6 9.118 -3.567 -9.240 1.00 0.00 H new ATOM 0 HD22 LEU B 6 8.867 -1.862 -8.798 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.605 -3.067 -8.447 1.00 0.00 H new ATOM 419 N CYS B 7 5.545 1.514 -11.789 1.00 0.00 N ATOM 420 CA CYS B 7 4.501 2.532 -11.959 1.00 0.00 C ATOM 421 C CYS B 7 3.617 2.236 -13.183 1.00 0.00 C ATOM 422 O CYS B 7 4.102 1.701 -14.182 1.00 0.00 O ATOM 423 CB CYS B 7 5.180 3.902 -12.089 1.00 0.00 C ATOM 424 SG CYS B 7 4.321 5.270 -11.270 1.00 0.00 S ATOM 0 H CYS B 7 5.956 1.210 -12.672 1.00 0.00 H new ATOM 0 HA CYS B 7 3.843 2.524 -11.090 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.188 3.830 -11.680 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.282 4.140 -13.148 1.00 0.00 H new ATOM 429 N GLY B 8 2.327 2.587 -13.118 1.00 0.00 N ATOM 430 CA GLY B 8 1.372 2.365 -14.212 1.00 0.00 C ATOM 431 C GLY B 8 1.286 0.890 -14.612 1.00 0.00 C ATOM 432 O GLY B 8 1.131 0.017 -13.756 1.00 0.00 O ATOM 0 H GLY B 8 1.913 3.036 -12.301 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.386 2.716 -13.908 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.669 2.958 -15.077 1.00 0.00 H new ATOM 436 N SER B 9 1.449 0.602 -15.905 1.00 0.00 N ATOM 437 CA SER B 9 1.455 -0.758 -16.464 1.00 0.00 C ATOM 438 C SER B 9 2.433 -1.708 -15.755 1.00 0.00 C ATOM 439 O SER B 9 2.128 -2.888 -15.597 1.00 0.00 O ATOM 440 CB SER B 9 1.839 -0.718 -17.949 1.00 0.00 C ATOM 441 OG SER B 9 0.979 0.158 -18.662 1.00 0.00 O ATOM 0 H SER B 9 1.584 1.324 -16.613 1.00 0.00 H new ATOM 0 HA SER B 9 0.444 -1.139 -16.319 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.872 -0.388 -18.055 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.780 -1.720 -18.373 1.00 0.00 H new ATOM 0 HG SER B 9 1.238 0.174 -19.607 1.00 0.00 H new ATOM 447 N HIS B 10 3.573 -1.207 -15.269 1.00 0.00 N ATOM 448 CA HIS B 10 4.564 -2.011 -14.545 1.00 0.00 C ATOM 449 C HIS B 10 4.093 -2.410 -13.140 1.00 0.00 C ATOM 450 O HIS B 10 4.436 -3.488 -12.650 1.00 0.00 O ATOM 451 CB HIS B 10 5.871 -1.217 -14.435 1.00 0.00 C ATOM 452 CG HIS B 10 6.417 -0.795 -15.769 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.341 0.459 -16.332 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.021 -1.619 -16.673 1.00 0.00 C ATOM 455 CE1 HIS B 10 6.905 0.398 -17.551 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.335 -0.856 -17.807 1.00 0.00 N ATOM 0 H HIS B 10 3.836 -0.226 -15.367 1.00 0.00 H new ATOM 0 HA HIS B 10 4.712 -2.932 -15.109 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.701 -0.332 -13.822 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.616 -1.824 -13.920 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.222 -2.672 -16.539 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.000 1.233 -18.229 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.796 -1.183 -18.656 1.00 0.00 H new ATOM 464 N LEU B 11 3.290 -1.560 -12.492 1.00 0.00 N ATOM 465 CA LEU B 11 2.702 -1.859 -11.189 1.00 0.00 C ATOM 466 C LEU B 11 1.509 -2.804 -11.336 1.00 0.00 C ATOM 467 O LEU B 11 1.405 -3.760 -10.572 1.00 0.00 O ATOM 468 CB LEU B 11 2.355 -0.539 -10.488 1.00 0.00 C ATOM 469 CG LEU B 11 1.873 -0.699 -9.033 1.00 0.00 C ATOM 470 CD1 LEU B 11 2.790 -1.564 -8.164 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.799 0.694 -8.412 1.00 0.00 C ATOM 0 H LEU B 11 3.031 -0.645 -12.860 1.00 0.00 H new ATOM 0 HA LEU B 11 3.417 -2.388 -10.559 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.234 0.106 -10.498 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.580 -0.030 -11.061 1.00 0.00 H new ATOM 0 HG LEU B 11 0.907 -1.204 -9.067 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.382 -1.628 -7.155 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.859 -2.564 -8.591 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.783 -1.117 -8.126 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.460 0.614 -7.379 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.786 1.156 -8.435 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.098 1.308 -8.978 1.00 0.00 H new ATOM 483 N VAL B 12 0.677 -2.619 -12.364 1.00 0.00 N ATOM 484 CA VAL B 12 -0.381 -3.575 -12.746 1.00 0.00 C ATOM 485 C VAL B 12 0.216 -4.952 -13.067 1.00 0.00 C ATOM 486 O VAL B 12 -0.310 -5.969 -12.620 1.00 0.00 O ATOM 487 CB VAL B 12 -1.196 -3.034 -13.938 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.264 -4.021 -14.435 1.00 0.00 C ATOM 489 CG2 VAL B 12 -1.928 -1.745 -13.550 1.00 0.00 C ATOM 0 H VAL B 12 0.714 -1.795 -12.964 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.057 -3.694 -11.899 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.469 -2.863 -14.732 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.803 -3.582 -15.274 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.784 -4.945 -14.756 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.964 -4.237 -13.628 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.497 -1.379 -14.404 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.607 -1.947 -12.721 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.201 -0.991 -13.248 1.00 0.00 H new ATOM 499 N GLU B 13 1.357 -4.998 -13.761 1.00 0.00 N ATOM 500 CA GLU B 13 2.114 -6.221 -14.043 1.00 0.00 C ATOM 501 C GLU B 13 2.665 -6.890 -12.774 1.00 0.00 C ATOM 502 O GLU B 13 2.568 -8.110 -12.644 1.00 0.00 O ATOM 503 CB GLU B 13 3.217 -5.874 -15.058 1.00 0.00 C ATOM 504 CG GLU B 13 4.151 -7.040 -15.405 1.00 0.00 C ATOM 505 CD GLU B 13 5.042 -6.684 -16.612 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.085 -6.008 -16.430 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.709 -7.087 -17.753 1.00 0.00 O ATOM 0 H GLU B 13 1.791 -4.162 -14.153 1.00 0.00 H new ATOM 0 HA GLU B 13 1.446 -6.968 -14.472 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.750 -5.514 -15.975 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.814 -5.053 -14.661 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.775 -7.281 -14.544 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.562 -7.929 -15.631 1.00 0.00 H new ATOM 514 N ALA B 14 3.179 -6.129 -11.798 1.00 0.00 N ATOM 515 CA ALA B 14 3.648 -6.684 -10.525 1.00 0.00 C ATOM 516 C ALA B 14 2.483 -7.204 -9.658 1.00 0.00 C ATOM 517 O ALA B 14 2.578 -8.272 -9.050 1.00 0.00 O ATOM 518 CB ALA B 14 4.469 -5.611 -9.798 1.00 0.00 C ATOM 0 H ALA B 14 3.280 -5.117 -11.870 1.00 0.00 H new ATOM 0 HA ALA B 14 4.280 -7.550 -10.721 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.826 -6.008 -8.848 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.321 -5.325 -10.415 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.844 -4.737 -9.614 1.00 0.00 H new ATOM 524 N LEU B 15 1.354 -6.484 -9.653 1.00 0.00 N ATOM 525 CA LEU B 15 0.135 -6.834 -8.922 1.00 0.00 C ATOM 526 C LEU B 15 -0.509 -8.105 -9.501 1.00 0.00 C ATOM 527 O LEU B 15 -0.897 -8.998 -8.747 1.00 0.00 O ATOM 528 CB LEU B 15 -0.789 -5.598 -8.951 1.00 0.00 C ATOM 529 CG LEU B 15 -1.815 -5.427 -7.813 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.158 -5.564 -6.447 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.414 -4.021 -7.898 1.00 0.00 C ATOM 0 H LEU B 15 1.264 -5.613 -10.176 1.00 0.00 H new ATOM 0 HA LEU B 15 0.350 -7.082 -7.883 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.157 -4.710 -8.965 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.337 -5.614 -9.893 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.575 -6.200 -7.925 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.909 -5.438 -5.668 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.705 -6.552 -6.358 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.388 -4.801 -6.335 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.142 -3.887 -7.098 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.621 -3.281 -7.795 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.906 -3.893 -8.862 1.00 0.00 H new ATOM 543 N TYR B 16 -0.505 -8.247 -10.832 1.00 0.00 N ATOM 544 CA TYR B 16 -0.870 -9.481 -11.528 1.00 0.00 C ATOM 545 C TYR B 16 0.092 -10.632 -11.221 1.00 0.00 C ATOM 546 O TYR B 16 -0.359 -11.751 -10.978 1.00 0.00 O ATOM 547 CB TYR B 16 -0.910 -9.216 -13.042 1.00 0.00 C ATOM 548 CG TYR B 16 -1.081 -10.472 -13.881 1.00 0.00 C ATOM 549 CD1 TYR B 16 -2.299 -11.183 -13.866 1.00 0.00 C ATOM 550 CD2 TYR B 16 0.004 -10.963 -14.637 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.435 -12.376 -14.605 1.00 0.00 C ATOM 552 CE2 TYR B 16 -0.127 -12.155 -15.376 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.348 -12.865 -15.362 1.00 0.00 C ATOM 554 OH TYR B 16 -1.469 -14.021 -16.076 1.00 0.00 O ATOM 0 H TYR B 16 -0.243 -7.491 -11.465 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.854 -9.786 -11.172 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.729 -8.531 -13.260 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.012 -8.715 -13.338 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.131 -10.812 -13.286 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.939 -10.423 -14.649 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.370 -12.916 -14.592 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.707 -12.526 -15.954 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.626 -14.209 -16.539 1.00 0.00 H new ATOM 564 N LEU B 17 1.408 -10.383 -11.181 1.00 0.00 N ATOM 565 CA LEU B 17 2.413 -11.430 -10.969 1.00 0.00 C ATOM 566 C LEU B 17 2.351 -12.016 -9.543 1.00 0.00 C ATOM 567 O LEU B 17 2.605 -13.207 -9.356 1.00 0.00 O ATOM 568 CB LEU B 17 3.798 -10.852 -11.318 1.00 0.00 C ATOM 569 CG LEU B 17 4.969 -11.851 -11.243 1.00 0.00 C ATOM 570 CD1 LEU B 17 4.803 -13.023 -12.212 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.275 -11.132 -11.591 1.00 0.00 C ATOM 0 H LEU B 17 1.804 -9.450 -11.295 1.00 0.00 H new ATOM 0 HA LEU B 17 2.207 -12.274 -11.627 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.758 -10.441 -12.327 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.007 -10.022 -10.643 1.00 0.00 H new ATOM 0 HG LEU B 17 4.986 -12.244 -10.227 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.655 -13.696 -12.118 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.886 -13.563 -11.976 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.749 -12.646 -13.233 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.104 -11.838 -11.538 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.209 -10.725 -12.600 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.444 -10.321 -10.883 1.00 0.00 H new ATOM 583 N VAL B 18 1.944 -11.213 -8.555 1.00 0.00 N ATOM 584 CA VAL B 18 1.641 -11.669 -7.185 1.00 0.00 C ATOM 585 C VAL B 18 0.262 -12.336 -7.093 1.00 0.00 C ATOM 586 O VAL B 18 0.131 -13.410 -6.496 1.00 0.00 O ATOM 587 CB VAL B 18 1.770 -10.495 -6.195 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.187 -10.809 -4.815 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.247 -10.143 -6.005 1.00 0.00 C ATOM 0 H VAL B 18 1.812 -10.210 -8.682 1.00 0.00 H new ATOM 0 HA VAL B 18 2.371 -12.431 -6.914 1.00 0.00 H new ATOM 0 HB VAL B 18 1.207 -9.667 -6.626 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.308 -9.944 -4.163 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.127 -11.044 -4.913 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.710 -11.663 -4.385 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.336 -9.313 -5.305 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.780 -11.009 -5.611 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.679 -9.857 -6.964 1.00 0.00 H new ATOM 599 N CYS B 19 -0.777 -11.727 -7.665 1.00 0.00 N ATOM 600 CA CYS B 19 -2.153 -12.183 -7.470 1.00 0.00 C ATOM 601 C CYS B 19 -2.527 -13.411 -8.321 1.00 0.00 C ATOM 602 O CYS B 19 -3.282 -14.273 -7.866 1.00 0.00 O ATOM 603 CB CYS B 19 -3.086 -10.992 -7.713 1.00 0.00 C ATOM 604 SG CYS B 19 -4.811 -11.284 -7.264 1.00 0.00 S ATOM 0 H CYS B 19 -0.690 -10.911 -8.271 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.261 -12.537 -6.445 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -2.717 -10.137 -7.147 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.040 -10.720 -8.768 1.00 0.00 H new ATOM 609 N GLY B 20 -1.983 -13.535 -9.531 1.00 0.00 N ATOM 610 CA GLY B 20 -2.312 -14.595 -10.486 1.00 0.00 C ATOM 611 C GLY B 20 -3.774 -14.549 -10.952 1.00 0.00 C ATOM 612 O GLY B 20 -4.366 -13.477 -11.105 1.00 0.00 O ATOM 0 H GLY B 20 -1.282 -12.884 -9.885 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.657 -14.511 -11.353 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.113 -15.564 -10.028 1.00 0.00 H new ATOM 616 N GLU B 21 -4.376 -15.725 -11.152 1.00 0.00 N ATOM 617 CA GLU B 21 -5.757 -15.874 -11.651 1.00 0.00 C ATOM 618 C GLU B 21 -6.843 -15.546 -10.602 1.00 0.00 C ATOM 619 O GLU B 21 -8.036 -15.598 -10.909 1.00 0.00 O ATOM 620 CB GLU B 21 -5.945 -17.290 -12.228 1.00 0.00 C ATOM 621 CG GLU B 21 -5.055 -17.561 -13.449 1.00 0.00 C ATOM 622 CD GLU B 21 -5.342 -18.954 -14.046 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.705 -19.949 -13.617 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.201 -19.067 -14.955 1.00 0.00 O ATOM 0 H GLU B 21 -3.916 -16.617 -10.971 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.893 -15.132 -12.438 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.724 -18.025 -11.454 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.989 -17.427 -12.509 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.227 -16.795 -14.205 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.006 -17.494 -13.160 1.00 0.00 H new ATOM 631 N ARG B 22 -6.458 -15.169 -9.369 1.00 0.00 N ATOM 632 CA ARG B 22 -7.385 -14.753 -8.296 1.00 0.00 C ATOM 633 C ARG B 22 -8.132 -13.445 -8.620 1.00 0.00 C ATOM 634 O ARG B 22 -9.301 -13.310 -8.253 1.00 0.00 O ATOM 635 CB ARG B 22 -6.606 -14.613 -6.972 1.00 0.00 C ATOM 636 CG ARG B 22 -6.061 -15.948 -6.432 1.00 0.00 C ATOM 637 CD ARG B 22 -5.334 -15.769 -5.090 1.00 0.00 C ATOM 638 NE ARG B 22 -3.986 -15.186 -5.248 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.173 -14.804 -4.277 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.509 -14.811 -3.023 1.00 0.00 N ATOM 641 NH2 ARG B 22 -1.967 -14.383 -4.504 1.00 0.00 N ATOM 0 H ARG B 22 -5.479 -15.144 -9.084 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.147 -15.527 -8.204 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.774 -13.924 -7.121 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.259 -14.167 -6.222 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.883 -16.652 -6.308 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.376 -16.382 -7.161 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.930 -15.127 -4.441 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -5.252 -16.736 -4.594 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.648 -15.066 -6.203 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -4.440 -15.122 -2.746 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.842 -14.506 -2.315 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -1.614 -14.338 -5.460 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.372 -14.097 -3.727 1.00 0.00 H new ATOM 655 N GLY B 23 -7.481 -12.517 -9.329 1.00 0.00 N ATOM 656 CA GLY B 23 -8.004 -11.185 -9.685 1.00 0.00 C ATOM 657 C GLY B 23 -7.806 -10.118 -8.592 1.00 0.00 C ATOM 658 O GLY B 23 -7.852 -10.420 -7.398 1.00 0.00 O ATOM 0 H GLY B 23 -6.539 -12.675 -9.686 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.516 -10.848 -10.599 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.068 -11.271 -9.905 1.00 0.00 H new ATOM 662 N PHE B 24 -7.557 -8.869 -9.000 1.00 0.00 N ATOM 663 CA PHE B 24 -7.168 -7.755 -8.120 1.00 0.00 C ATOM 664 C PHE B 24 -7.803 -6.407 -8.520 1.00 0.00 C ATOM 665 O PHE B 24 -8.274 -6.229 -9.650 1.00 0.00 O ATOM 666 CB PHE B 24 -5.633 -7.632 -8.094 1.00 0.00 C ATOM 667 CG PHE B 24 -4.989 -7.320 -9.433 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.664 -8.361 -10.321 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.729 -5.984 -9.800 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.100 -8.066 -11.575 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.130 -5.695 -11.039 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.819 -6.736 -11.927 1.00 0.00 C ATOM 0 H PHE B 24 -7.622 -8.594 -9.980 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.548 -7.988 -7.125 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.359 -6.850 -7.386 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.216 -8.565 -7.716 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.848 -9.387 -10.040 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.991 -5.180 -9.128 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.882 -8.864 -12.269 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.909 -4.672 -11.307 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.364 -6.514 -12.881 1.00 0.00 H new ATOM 682 N PHE B 25 -7.770 -5.446 -7.598 1.00 0.00 N ATOM 683 CA PHE B 25 -8.124 -4.039 -7.821 1.00 0.00 C ATOM 684 C PHE B 25 -6.872 -3.158 -8.011 1.00 0.00 C ATOM 685 O PHE B 25 -5.834 -3.410 -7.397 1.00 0.00 O ATOM 686 CB PHE B 25 -8.989 -3.550 -6.649 1.00 0.00 C ATOM 687 CG PHE B 25 -9.407 -2.093 -6.743 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.386 -1.704 -7.676 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.800 -1.122 -5.921 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.761 -0.354 -7.785 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.175 0.228 -6.031 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.153 0.613 -6.964 1.00 0.00 C ATOM 0 H PHE B 25 -7.485 -5.630 -6.636 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.696 -3.958 -8.745 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.884 -4.169 -6.591 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.438 -3.698 -5.720 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.850 -2.445 -8.310 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.046 -1.416 -5.206 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.516 -0.059 -8.499 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.711 0.970 -5.398 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.438 1.651 -7.051 1.00 0.00 H new ATOM 702 N TYR B 26 -6.967 -2.109 -8.829 1.00 0.00 N ATOM 703 CA TYR B 26 -5.910 -1.111 -9.037 1.00 0.00 C ATOM 704 C TYR B 26 -6.498 0.303 -9.147 1.00 0.00 C ATOM 705 O TYR B 26 -7.589 0.488 -9.693 1.00 0.00 O ATOM 706 CB TYR B 26 -5.113 -1.487 -10.297 1.00 0.00 C ATOM 707 CG TYR B 26 -4.032 -0.488 -10.663 1.00 0.00 C ATOM 708 CD1 TYR B 26 -2.751 -0.598 -10.094 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.323 0.572 -11.545 1.00 0.00 C ATOM 710 CE1 TYR B 26 -1.761 0.357 -10.398 1.00 0.00 C ATOM 711 CE2 TYR B 26 -3.334 1.529 -11.850 1.00 0.00 C ATOM 712 CZ TYR B 26 -2.048 1.425 -11.272 1.00 0.00 C ATOM 713 OH TYR B 26 -1.091 2.350 -11.553 1.00 0.00 O ATOM 0 H TYR B 26 -7.804 -1.922 -9.382 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.240 -1.107 -8.177 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.654 -2.464 -10.146 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.803 -1.584 -11.135 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.526 -1.415 -9.424 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.305 0.651 -11.988 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.778 0.270 -9.959 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.559 2.342 -12.525 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.453 3.017 -12.173 1.00 0.00 H new