USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 340 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= -1.61! K(o=-1.6!,f=0.73) USER MOD Set 1.2: A 19 TYR OH : rot 30:sc=0.000671 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 9 SER OG : rot -38:sc= -0.657! 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 15 GLN : amide:sc= -3.11! K(o=-3.1!,f=-0.57) USER MOD Single : A 18 ASN : amide:sc= -3.68! K(o=-3.7!,f=-2.2) USER MOD Single : A 21 ASN : amide:sc= -1.8! C(o=-1.8!,f=-12!) USER MOD Single : B 24 ASN : amide:sc= -0.516 X(o=-0.52,f=-0.42) USER MOD Single : B 25 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.033) USER MOD Single : B 26 HIS : no HE2:sc= -7.74! C(o=-7.7!,f=-6.9!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot -30:sc= -0.955 USER MOD Single : B 47 TYR OH : rot 180:sc= -1.08 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.155 3.020 0.748 1.00 0.00 N ATOM 11 CA ILE A 2 -4.735 3.164 0.320 1.00 0.00 C ATOM 12 C ILE A 2 -4.612 4.294 -0.702 1.00 0.00 C ATOM 13 O ILE A 2 -3.647 5.031 -0.716 1.00 0.00 O ATOM 14 CB ILE A 2 -4.255 1.845 -0.299 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.764 1.960 -0.651 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.059 1.539 -1.568 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.166 0.582 -1.006 1.00 0.00 C ATOM 0 HA ILE A 2 -4.118 3.404 1.186 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.401 1.038 0.419 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.638 2.642 -1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.221 2.389 0.191 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.712 0.601 -2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.116 1.454 -1.317 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.921 2.345 -2.289 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.110 0.696 -1.251 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.271 -0.090 -0.155 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.694 0.166 -1.864 1.00 0.00 H new ATOM 29 N VAL A 3 -5.581 4.432 -1.558 1.00 0.00 N ATOM 30 CA VAL A 3 -5.531 5.504 -2.583 1.00 0.00 C ATOM 31 C VAL A 3 -5.318 6.856 -1.913 1.00 0.00 C ATOM 32 O VAL A 3 -4.598 7.700 -2.404 1.00 0.00 O ATOM 33 CB VAL A 3 -6.862 5.528 -3.325 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.720 6.374 -4.581 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.258 4.103 -3.706 1.00 0.00 C ATOM 0 H VAL A 3 -6.413 3.842 -1.591 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.709 5.311 -3.272 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.633 5.956 -2.684 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.670 6.394 -5.115 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.437 7.390 -4.305 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.951 5.945 -5.224 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.210 4.119 -4.237 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.491 3.672 -4.350 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.356 3.499 -2.804 1.00 0.00 H new ATOM 45 N GLU A 4 -5.956 7.072 -0.806 1.00 0.00 N ATOM 46 CA GLU A 4 -5.816 8.382 -0.113 1.00 0.00 C ATOM 47 C GLU A 4 -4.461 8.472 0.593 1.00 0.00 C ATOM 48 O GLU A 4 -3.998 9.542 0.927 1.00 0.00 O ATOM 49 CB GLU A 4 -6.944 8.540 0.910 1.00 0.00 C ATOM 50 CG GLU A 4 -8.282 8.155 0.262 1.00 0.00 C ATOM 51 CD GLU A 4 -9.438 8.752 1.069 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.192 9.204 2.175 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.550 8.747 0.566 1.00 0.00 O ATOM 0 H GLU A 4 -6.571 6.400 -0.346 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.877 9.181 -0.852 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.753 7.909 1.778 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.984 9.569 1.267 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.317 8.518 -0.765 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.378 7.070 0.220 1.00 0.00 H new ATOM 60 N GLN A 5 -3.825 7.361 0.841 1.00 0.00 N ATOM 61 CA GLN A 5 -2.507 7.397 1.543 1.00 0.00 C ATOM 62 C GLN A 5 -1.357 7.495 0.533 1.00 0.00 C ATOM 63 O GLN A 5 -0.380 8.180 0.761 1.00 0.00 O ATOM 64 CB GLN A 5 -2.342 6.115 2.363 1.00 0.00 C ATOM 65 CG GLN A 5 -3.433 6.050 3.433 1.00 0.00 C ATOM 66 CD GLN A 5 -3.407 4.677 4.105 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.191 4.406 4.993 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.531 3.793 3.715 1.00 0.00 N ATOM 0 H GLN A 5 -4.158 6.430 0.589 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.480 8.272 2.193 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.404 5.243 1.711 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.358 6.094 2.830 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.277 6.833 4.175 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.410 6.228 2.983 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.873 4.021 2.970 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.504 2.873 4.155 1.00 0.00 H new ATOM 77 N CYS A 6 -1.439 6.785 -0.562 1.00 0.00 N ATOM 78 CA CYS A 6 -0.332 6.803 -1.559 1.00 0.00 C ATOM 79 C CYS A 6 -0.556 7.864 -2.646 1.00 0.00 C ATOM 80 O CYS A 6 0.384 8.317 -3.267 1.00 0.00 O ATOM 81 CB CYS A 6 -0.259 5.422 -2.198 1.00 0.00 C ATOM 82 SG CYS A 6 -0.531 4.168 -0.923 1.00 0.00 S ATOM 0 H CYS A 6 -2.231 6.191 -0.808 1.00 0.00 H new ATOM 0 HA CYS A 6 0.599 7.055 -1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.010 5.330 -2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.713 5.276 -2.669 1.00 0.00 H new ATOM 87 N CYS A 7 -1.778 8.262 -2.900 1.00 0.00 N ATOM 88 CA CYS A 7 -2.020 9.293 -3.965 1.00 0.00 C ATOM 89 C CYS A 7 -2.087 10.678 -3.327 1.00 0.00 C ATOM 90 O CYS A 7 -1.229 11.511 -3.543 1.00 0.00 O ATOM 91 CB CYS A 7 -3.339 8.992 -4.686 1.00 0.00 C ATOM 92 SG CYS A 7 -3.427 9.913 -6.252 1.00 0.00 S ATOM 0 H CYS A 7 -2.614 7.923 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.204 9.266 -4.687 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.419 7.922 -4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.180 9.264 -4.048 1.00 0.00 H new ATOM 97 N THR A 8 -3.086 10.931 -2.533 1.00 0.00 N ATOM 98 CA THR A 8 -3.188 12.251 -1.876 1.00 0.00 C ATOM 99 C THR A 8 -1.923 12.474 -1.064 1.00 0.00 C ATOM 100 O THR A 8 -1.686 13.534 -0.522 1.00 0.00 O ATOM 101 CB THR A 8 -4.385 12.238 -0.931 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.508 11.672 -1.593 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.706 13.659 -0.502 1.00 0.00 C ATOM 0 H THR A 8 -3.836 10.276 -2.313 1.00 0.00 H new ATOM 0 HA THR A 8 -3.310 13.040 -2.618 1.00 0.00 H new ATOM 0 HB THR A 8 -4.148 11.640 -0.051 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.276 11.663 -0.984 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.561 13.651 0.173 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.844 14.088 0.009 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.943 14.259 -1.380 1.00 0.00 H new ATOM 111 N SER A 9 -1.127 11.456 -0.953 1.00 0.00 N ATOM 112 CA SER A 9 0.107 11.565 -0.151 1.00 0.00 C ATOM 113 C SER A 9 1.071 10.445 -0.561 1.00 0.00 C ATOM 114 O SER A 9 0.963 9.899 -1.638 1.00 0.00 O ATOM 115 CB SER A 9 -0.294 11.426 1.316 1.00 0.00 C ATOM 116 OG SER A 9 -1.543 12.076 1.517 1.00 0.00 O ATOM 0 H SER A 9 -1.282 10.547 -1.388 1.00 0.00 H new ATOM 0 HA SER A 9 0.608 12.520 -0.311 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.369 10.373 1.588 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.468 11.867 1.958 1.00 0.00 H new ATOM 0 HG SER A 9 -1.578 12.892 0.975 1.00 0.00 H new ATOM 122 N ILE A 10 2.015 10.105 0.283 1.00 0.00 N ATOM 123 CA ILE A 10 2.997 9.022 -0.055 1.00 0.00 C ATOM 124 C ILE A 10 2.870 7.891 0.967 1.00 0.00 C ATOM 125 O ILE A 10 2.696 8.123 2.147 1.00 0.00 O ATOM 126 CB ILE A 10 4.408 9.614 -0.019 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.496 10.739 -1.047 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.450 8.547 -0.364 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.757 11.565 -0.798 1.00 0.00 C ATOM 0 H ILE A 10 2.150 10.533 1.199 1.00 0.00 H new ATOM 0 HA ILE A 10 2.797 8.622 -1.049 1.00 0.00 H new ATOM 0 HB ILE A 10 4.608 9.991 0.984 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.515 10.324 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.614 11.375 -0.981 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.446 8.988 -0.333 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.391 7.733 0.359 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.256 8.159 -1.364 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.817 12.367 -1.533 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.720 11.993 0.204 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.635 10.925 -0.887 1.00 0.00 H new ATOM 141 N CYS A 11 2.945 6.664 0.516 1.00 0.00 N ATOM 142 CA CYS A 11 2.818 5.497 1.446 1.00 0.00 C ATOM 143 C CYS A 11 4.190 4.875 1.698 1.00 0.00 C ATOM 144 O CYS A 11 5.165 5.206 1.053 1.00 0.00 O ATOM 145 CB CYS A 11 1.923 4.433 0.806 1.00 0.00 C ATOM 146 SG CYS A 11 0.212 5.011 0.756 1.00 0.00 S ATOM 0 H CYS A 11 3.090 6.418 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 11 2.390 5.845 2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.271 4.213 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.985 3.505 1.374 1.00 0.00 H new ATOM 151 N SER A 12 4.255 3.951 2.623 1.00 0.00 N ATOM 152 CA SER A 12 5.539 3.253 2.935 1.00 0.00 C ATOM 153 C SER A 12 5.353 1.764 2.647 1.00 0.00 C ATOM 154 O SER A 12 4.282 1.219 2.826 1.00 0.00 O ATOM 155 CB SER A 12 5.891 3.451 4.409 1.00 0.00 C ATOM 156 OG SER A 12 6.270 4.804 4.624 1.00 0.00 O ATOM 0 H SER A 12 3.460 3.646 3.184 1.00 0.00 H new ATOM 0 HA SER A 12 6.346 3.659 2.325 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.037 3.197 5.036 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.705 2.784 4.693 1.00 0.00 H new ATOM 0 HG SER A 12 6.495 4.935 5.569 1.00 0.00 H new ATOM 162 N LEU A 13 6.381 1.108 2.189 1.00 0.00 N ATOM 163 CA LEU A 13 6.274 -0.341 1.870 1.00 0.00 C ATOM 164 C LEU A 13 5.508 -1.072 2.978 1.00 0.00 C ATOM 165 O LEU A 13 4.787 -2.012 2.724 1.00 0.00 O ATOM 166 CB LEU A 13 7.702 -0.912 1.744 1.00 0.00 C ATOM 167 CG LEU A 13 7.779 -1.975 0.636 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.456 -1.349 -0.740 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.194 -2.567 0.628 1.00 0.00 C ATOM 0 H LEU A 13 7.300 1.518 2.021 1.00 0.00 H new ATOM 0 HA LEU A 13 5.731 -0.480 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.402 -0.105 1.527 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.007 -1.350 2.694 1.00 0.00 H new ATOM 0 HG LEU A 13 7.047 -2.759 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.515 -2.116 -1.512 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.450 -0.930 -0.722 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.174 -0.559 -0.958 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.267 -3.324 -0.153 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.918 -1.776 0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.403 -3.023 1.596 1.00 0.00 H new ATOM 181 N TYR A 14 5.649 -0.654 4.201 1.00 0.00 N ATOM 182 CA TYR A 14 4.913 -1.356 5.288 1.00 0.00 C ATOM 183 C TYR A 14 3.410 -1.176 5.052 1.00 0.00 C ATOM 184 O TYR A 14 2.619 -2.057 5.324 1.00 0.00 O ATOM 185 CB TYR A 14 5.351 -0.790 6.664 1.00 0.00 C ATOM 186 CG TYR A 14 4.239 0.008 7.317 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.318 1.396 7.377 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.139 -0.655 7.862 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.296 2.132 7.988 1.00 0.00 C ATOM 190 CE2 TYR A 14 2.113 0.075 8.471 1.00 0.00 C ATOM 191 CZ TYR A 14 2.192 1.470 8.536 1.00 0.00 C ATOM 192 OH TYR A 14 1.182 2.192 9.139 1.00 0.00 O ATOM 0 H TYR A 14 6.232 0.130 4.494 1.00 0.00 H new ATOM 0 HA TYR A 14 5.141 -2.422 5.285 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.644 -1.610 7.319 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.228 -0.156 6.535 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.169 1.906 6.951 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.080 -1.732 7.814 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.360 3.209 8.036 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.260 -0.438 8.891 1.00 0.00 H new ATOM 0 HH TYR A 14 0.491 1.578 9.465 1.00 0.00 H new ATOM 202 N GLN A 15 3.015 -0.042 4.545 1.00 0.00 N ATOM 203 CA GLN A 15 1.575 0.188 4.290 1.00 0.00 C ATOM 204 C GLN A 15 1.187 -0.565 3.021 1.00 0.00 C ATOM 205 O GLN A 15 0.095 -1.070 2.892 1.00 0.00 O ATOM 206 CB GLN A 15 1.313 1.681 4.092 1.00 0.00 C ATOM 207 CG GLN A 15 1.910 2.470 5.253 1.00 0.00 C ATOM 208 CD GLN A 15 1.755 3.963 4.973 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.151 4.790 5.770 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.188 4.342 3.863 1.00 0.00 N ATOM 0 H GLN A 15 3.631 0.733 4.298 1.00 0.00 H new ATOM 0 HA GLN A 15 0.987 -0.164 5.138 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.750 2.014 3.151 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.241 1.866 4.028 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.407 2.208 6.184 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.963 2.218 5.377 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.857 3.645 3.196 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.076 5.335 3.661 1.00 0.00 H new ATOM 219 N LEU A 16 2.088 -0.634 2.079 1.00 0.00 N ATOM 220 CA LEU A 16 1.803 -1.344 0.808 1.00 0.00 C ATOM 221 C LEU A 16 1.764 -2.852 1.071 1.00 0.00 C ATOM 222 O LEU A 16 0.832 -3.535 0.697 1.00 0.00 O ATOM 223 CB LEU A 16 2.928 -1.003 -0.187 1.00 0.00 C ATOM 224 CG LEU A 16 2.421 -0.993 -1.639 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.276 0.025 -1.813 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.587 -0.643 -2.587 1.00 0.00 C ATOM 0 H LEU A 16 3.019 -0.222 2.141 1.00 0.00 H new ATOM 0 HA LEU A 16 0.841 -1.038 0.398 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.347 -0.027 0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.734 -1.730 -0.088 1.00 0.00 H new ATOM 0 HG LEU A 16 2.036 -1.983 -1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.934 0.014 -2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.449 -0.241 -1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.635 1.023 -1.560 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.229 -0.636 -3.617 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.980 0.341 -2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.377 -1.387 -2.483 1.00 0.00 H new ATOM 238 N GLU A 17 2.769 -3.370 1.718 1.00 0.00 N ATOM 239 CA GLU A 17 2.787 -4.830 2.011 1.00 0.00 C ATOM 240 C GLU A 17 1.581 -5.156 2.886 1.00 0.00 C ATOM 241 O GLU A 17 1.113 -6.276 2.947 1.00 0.00 O ATOM 242 CB GLU A 17 4.065 -5.185 2.780 1.00 0.00 C ATOM 243 CG GLU A 17 5.300 -4.800 1.953 1.00 0.00 C ATOM 244 CD GLU A 17 6.504 -4.591 2.877 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.523 -5.219 2.641 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.386 -3.806 3.804 1.00 0.00 O ATOM 0 H GLU A 17 3.577 -2.848 2.056 1.00 0.00 H new ATOM 0 HA GLU A 17 2.754 -5.397 1.081 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.081 -4.663 3.737 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.082 -6.253 2.999 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.520 -5.582 1.227 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.101 -3.889 1.389 1.00 0.00 H new ATOM 253 N ASN A 18 1.096 -4.168 3.574 1.00 0.00 N ATOM 254 CA ASN A 18 -0.070 -4.359 4.481 1.00 0.00 C ATOM 255 C ASN A 18 -1.328 -4.713 3.661 1.00 0.00 C ATOM 256 O ASN A 18 -2.166 -5.469 4.109 1.00 0.00 O ATOM 257 CB ASN A 18 -0.270 -3.046 5.272 1.00 0.00 C ATOM 258 CG ASN A 18 0.156 -3.205 6.725 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.111 -4.214 7.346 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.811 -2.240 7.296 1.00 0.00 N ATOM 0 H ASN A 18 1.463 -3.217 3.548 1.00 0.00 H new ATOM 0 HA ASN A 18 0.108 -5.182 5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.308 -2.247 4.807 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.318 -2.749 5.228 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.103 -2.328 8.269 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.033 -1.394 6.771 1.00 0.00 H new ATOM 267 N TYR A 19 -1.472 -4.185 2.469 1.00 0.00 N ATOM 268 CA TYR A 19 -2.684 -4.520 1.653 1.00 0.00 C ATOM 269 C TYR A 19 -2.445 -5.827 0.904 1.00 0.00 C ATOM 270 O TYR A 19 -3.326 -6.346 0.247 1.00 0.00 O ATOM 271 CB TYR A 19 -2.966 -3.400 0.652 1.00 0.00 C ATOM 272 CG TYR A 19 -3.311 -2.137 1.404 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.593 -1.963 1.941 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.344 -1.145 1.568 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.903 -0.792 2.647 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.651 0.027 2.271 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.930 0.202 2.812 1.00 0.00 C ATOM 278 OH TYR A 19 -4.234 1.356 3.506 1.00 0.00 O ATOM 0 H TYR A 19 -0.812 -3.544 2.029 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.543 -4.629 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.094 -3.234 0.019 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.788 -3.682 -0.005 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.342 -2.730 1.811 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.357 -1.281 1.152 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.890 -0.657 3.063 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.902 0.795 2.395 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.912 1.160 4.186 1.00 0.00 H new ATOM 288 N CYS A 20 -1.260 -6.370 1.003 1.00 0.00 N ATOM 289 CA CYS A 20 -0.954 -7.651 0.305 1.00 0.00 C ATOM 290 C CYS A 20 -1.071 -8.808 1.294 1.00 0.00 C ATOM 291 O CYS A 20 -0.770 -8.674 2.464 1.00 0.00 O ATOM 292 CB CYS A 20 0.463 -7.603 -0.259 1.00 0.00 C ATOM 293 SG CYS A 20 0.956 -9.260 -0.783 1.00 0.00 S ATOM 0 H CYS A 20 -0.487 -5.978 1.541 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.661 -7.796 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.507 -6.914 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.154 -7.227 0.496 1.00 0.00 H new ATOM 298 N ASN A 21 -1.508 -9.945 0.832 1.00 0.00 N ATOM 299 CA ASN A 21 -1.649 -11.112 1.734 1.00 0.00 C ATOM 300 C ASN A 21 -0.265 -11.680 2.056 1.00 0.00 C ATOM 301 O ASN A 21 0.702 -11.171 1.515 1.00 0.00 O ATOM 302 CB ASN A 21 -2.491 -12.175 1.034 1.00 0.00 C ATOM 303 CG ASN A 21 -1.930 -12.435 -0.364 1.00 0.00 C ATOM 304 OD1 ASN A 21 -1.002 -11.778 -0.791 1.00 0.00 O ATOM 305 ND2 ASN A 21 -2.458 -13.375 -1.100 1.00 0.00 N ATOM 306 OXT ASN A 21 -0.197 -12.614 2.838 1.00 0.00 O ATOM 0 H ASN A 21 -1.774 -10.114 -0.138 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.134 -10.809 2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.488 -13.097 1.615 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.528 -11.845 0.965 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.091 -13.558 -2.034 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.237 -13.927 -0.741 1.00 0.00 H new ATOM 314 N PHE B 22 12.166 1.069 -1.145 1.00 0.00 N ATOM 315 CA PHE B 22 11.209 1.741 -2.069 1.00 0.00 C ATOM 316 C PHE B 22 11.367 3.260 -1.932 1.00 0.00 C ATOM 317 O PHE B 22 11.889 3.750 -0.950 1.00 0.00 O ATOM 318 CB PHE B 22 9.772 1.313 -1.704 1.00 0.00 C ATOM 319 CG PHE B 22 8.919 1.204 -2.950 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.164 2.300 -3.386 1.00 0.00 C ATOM 321 CD2 PHE B 22 8.886 0.002 -3.665 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.375 2.191 -4.538 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.098 -0.107 -4.817 1.00 0.00 C ATOM 324 CZ PHE B 22 7.342 0.988 -5.253 1.00 0.00 C ATOM 0 HA PHE B 22 11.412 1.455 -3.101 1.00 0.00 H new ATOM 0 HB2 PHE B 22 9.792 0.355 -1.185 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.333 2.038 -1.018 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.190 3.228 -2.835 1.00 0.00 H new ATOM 0 HD2 PHE B 22 9.469 -0.842 -3.328 1.00 0.00 H new ATOM 0 HE1 PHE B 22 6.792 3.035 -4.875 1.00 0.00 H new ATOM 0 HE2 PHE B 22 8.073 -1.035 -5.369 1.00 0.00 H new ATOM 0 HZ PHE B 22 6.733 0.904 -6.141 1.00 0.00 H new ATOM 336 N VAL B 23 10.926 4.012 -2.909 1.00 0.00 N ATOM 337 CA VAL B 23 11.061 5.499 -2.829 1.00 0.00 C ATOM 338 C VAL B 23 9.779 6.113 -2.266 1.00 0.00 C ATOM 339 O VAL B 23 8.701 5.570 -2.410 1.00 0.00 O ATOM 340 CB VAL B 23 11.315 6.075 -4.233 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.019 6.057 -5.063 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.803 7.521 -4.097 1.00 0.00 C ATOM 0 H VAL B 23 10.479 3.662 -3.757 1.00 0.00 H new ATOM 0 HA VAL B 23 11.898 5.739 -2.174 1.00 0.00 H new ATOM 0 HB VAL B 23 12.066 5.467 -4.737 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.215 6.468 -6.053 1.00 0.00 H new ATOM 0 HG12 VAL B 23 9.663 5.031 -5.160 1.00 0.00 H new ATOM 0 HG13 VAL B 23 9.259 6.659 -4.565 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.986 7.938 -5.087 1.00 0.00 H new ATOM 0 HG22 VAL B 23 11.044 8.115 -3.588 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.727 7.540 -3.519 1.00 0.00 H new ATOM 352 N ASN B 24 9.884 7.263 -1.663 1.00 0.00 N ATOM 353 CA ASN B 24 8.670 7.942 -1.131 1.00 0.00 C ATOM 354 C ASN B 24 8.086 8.780 -2.271 1.00 0.00 C ATOM 355 O ASN B 24 8.522 9.885 -2.526 1.00 0.00 O ATOM 356 CB ASN B 24 9.039 8.847 0.070 1.00 0.00 C ATOM 357 CG ASN B 24 10.561 8.989 0.180 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.126 9.966 -0.269 1.00 0.00 O ATOM 359 ND2 ASN B 24 11.251 8.047 0.763 1.00 0.00 N ATOM 0 H ASN B 24 10.760 7.764 -1.515 1.00 0.00 H new ATOM 0 HA ASN B 24 7.943 7.211 -0.778 1.00 0.00 H new ATOM 0 HB2 ASN B 24 8.583 9.829 -0.052 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.639 8.422 0.991 1.00 0.00 H new ATOM 0 HD21 ASN B 24 12.264 8.131 0.842 1.00 0.00 H new ATOM 0 HD22 ASN B 24 10.777 7.226 1.140 1.00 0.00 H new ATOM 366 N GLN B 25 7.121 8.249 -2.974 1.00 0.00 N ATOM 367 CA GLN B 25 6.519 8.994 -4.122 1.00 0.00 C ATOM 368 C GLN B 25 4.999 8.848 -4.106 1.00 0.00 C ATOM 369 O GLN B 25 4.466 7.812 -3.760 1.00 0.00 O ATOM 370 CB GLN B 25 7.075 8.405 -5.427 1.00 0.00 C ATOM 371 CG GLN B 25 8.428 9.037 -5.754 1.00 0.00 C ATOM 372 CD GLN B 25 8.212 10.412 -6.378 1.00 0.00 C ATOM 373 OE1 GLN B 25 8.641 11.414 -5.842 1.00 0.00 O ATOM 374 NE2 GLN B 25 7.557 10.496 -7.499 1.00 0.00 N ATOM 0 H GLN B 25 6.721 7.327 -2.803 1.00 0.00 H new ATOM 0 HA GLN B 25 6.769 10.052 -4.045 1.00 0.00 H new ATOM 0 HB2 GLN B 25 7.183 7.325 -5.330 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.375 8.583 -6.243 1.00 0.00 H new ATOM 0 HG2 GLN B 25 9.027 9.128 -4.848 1.00 0.00 H new ATOM 0 HG3 GLN B 25 8.983 8.398 -6.441 1.00 0.00 H new ATOM 0 HE21 GLN B 25 7.199 9.651 -7.945 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.402 11.406 -7.932 1.00 0.00 H new ATOM 383 N HIS B 26 4.297 9.881 -4.489 1.00 0.00 N ATOM 384 CA HIS B 26 2.816 9.799 -4.507 1.00 0.00 C ATOM 385 C HIS B 26 2.385 8.945 -5.699 1.00 0.00 C ATOM 386 O HIS B 26 2.493 9.356 -6.838 1.00 0.00 O ATOM 387 CB HIS B 26 2.224 11.203 -4.673 1.00 0.00 C ATOM 388 CG HIS B 26 2.795 12.142 -3.645 1.00 0.00 C ATOM 389 ND1 HIS B 26 1.998 12.779 -2.703 1.00 0.00 N ATOM 390 CD2 HIS B 26 4.075 12.582 -3.411 1.00 0.00 C ATOM 391 CE1 HIS B 26 2.799 13.560 -1.954 1.00 0.00 C ATOM 392 NE2 HIS B 26 4.071 13.475 -2.346 1.00 0.00 N ATOM 0 H HIS B 26 4.688 10.774 -4.789 1.00 0.00 H new ATOM 0 HA HIS B 26 2.464 9.359 -3.574 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.437 11.578 -5.674 1.00 0.00 H new ATOM 0 HB3 HIS B 26 1.139 11.161 -4.573 1.00 0.00 H new ATOM 0 HD1 HIS B 26 0.989 12.674 -2.598 1.00 0.00 H new ATOM 0 HD2 HIS B 26 4.949 12.281 -3.969 1.00 0.00 H new ATOM 0 HE1 HIS B 26 2.455 14.178 -1.138 1.00 0.00 H new ATOM 401 N LEU B 27 1.899 7.759 -5.454 1.00 0.00 N ATOM 402 CA LEU B 27 1.465 6.880 -6.572 1.00 0.00 C ATOM 403 C LEU B 27 -0.033 7.050 -6.811 1.00 0.00 C ATOM 404 O LEU B 27 -0.793 7.333 -5.909 1.00 0.00 O ATOM 405 CB LEU B 27 1.734 5.424 -6.205 1.00 0.00 C ATOM 406 CG LEU B 27 3.175 5.254 -5.690 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.289 3.937 -4.927 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.141 5.235 -6.872 1.00 0.00 C ATOM 0 H LEU B 27 1.784 7.361 -4.522 1.00 0.00 H new ATOM 0 HA LEU B 27 2.017 7.151 -7.472 1.00 0.00 H new ATOM 0 HB2 LEU B 27 1.028 5.099 -5.441 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.576 4.788 -7.076 1.00 0.00 H new ATOM 0 HG LEU B 27 3.423 6.084 -5.029 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.309 3.815 -4.562 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.600 3.945 -4.083 1.00 0.00 H new ATOM 0 HD13 LEU B 27 3.040 3.109 -5.591 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.161 5.115 -6.507 1.00 0.00 H new ATOM 0 HD22 LEU B 27 3.892 4.404 -7.532 1.00 0.00 H new ATOM 0 HD23 LEU B 27 4.061 6.172 -7.422 1.00 0.00 H new ATOM 420 N CYS B 28 -0.456 6.855 -8.024 1.00 0.00 N ATOM 421 CA CYS B 28 -1.899 6.980 -8.359 1.00 0.00 C ATOM 422 C CYS B 28 -2.179 6.146 -9.607 1.00 0.00 C ATOM 423 O CYS B 28 -1.299 5.493 -10.133 1.00 0.00 O ATOM 424 CB CYS B 28 -2.240 8.444 -8.638 1.00 0.00 C ATOM 425 SG CYS B 28 -1.717 9.471 -7.242 1.00 0.00 S ATOM 0 H CYS B 28 0.146 6.610 -8.811 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.506 6.628 -7.525 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.745 8.775 -9.551 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.312 8.553 -8.800 1.00 0.00 H new ATOM 430 N GLY B 29 -3.388 6.153 -10.093 1.00 0.00 N ATOM 431 CA GLY B 29 -3.695 5.348 -11.309 1.00 0.00 C ATOM 432 C GLY B 29 -3.187 3.922 -11.110 1.00 0.00 C ATOM 433 O GLY B 29 -3.223 3.386 -10.020 1.00 0.00 O ATOM 0 H GLY B 29 -4.172 6.677 -9.705 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.769 5.341 -11.493 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.224 5.796 -12.184 1.00 0.00 H new ATOM 437 N SER B 30 -2.715 3.302 -12.152 1.00 0.00 N ATOM 438 CA SER B 30 -2.207 1.909 -12.017 1.00 0.00 C ATOM 439 C SER B 30 -0.827 1.922 -11.350 1.00 0.00 C ATOM 440 O SER B 30 -0.385 0.928 -10.813 1.00 0.00 O ATOM 441 CB SER B 30 -2.108 1.257 -13.397 1.00 0.00 C ATOM 442 OG SER B 30 -3.240 1.628 -14.173 1.00 0.00 O ATOM 0 H SER B 30 -2.658 3.697 -13.090 1.00 0.00 H new ATOM 0 HA SER B 30 -2.898 1.335 -11.399 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.191 1.572 -13.896 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.060 0.173 -13.297 1.00 0.00 H new ATOM 0 HG SER B 30 -3.179 1.213 -15.059 1.00 0.00 H new ATOM 448 N ASP B 31 -0.144 3.040 -11.370 1.00 0.00 N ATOM 449 CA ASP B 31 1.204 3.104 -10.722 1.00 0.00 C ATOM 450 C ASP B 31 1.113 2.474 -9.332 1.00 0.00 C ATOM 451 O ASP B 31 1.796 1.521 -9.016 1.00 0.00 O ATOM 452 CB ASP B 31 1.644 4.565 -10.586 1.00 0.00 C ATOM 453 CG ASP B 31 1.529 5.263 -11.943 1.00 0.00 C ATOM 454 OD1 ASP B 31 2.056 4.732 -12.906 1.00 0.00 O ATOM 455 OD2 ASP B 31 0.916 6.316 -11.995 1.00 0.00 O ATOM 0 H ASP B 31 -0.459 3.907 -11.805 1.00 0.00 H new ATOM 0 HA ASP B 31 1.930 2.566 -11.332 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.024 5.075 -9.849 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.672 4.614 -10.226 1.00 0.00 H new ATOM 460 N LEU B 32 0.249 2.997 -8.512 1.00 0.00 N ATOM 461 CA LEU B 32 0.065 2.441 -7.145 1.00 0.00 C ATOM 462 C LEU B 32 -0.149 0.932 -7.253 1.00 0.00 C ATOM 463 O LEU B 32 0.564 0.148 -6.659 1.00 0.00 O ATOM 464 CB LEU B 32 -1.170 3.108 -6.537 1.00 0.00 C ATOM 465 CG LEU B 32 -1.588 2.419 -5.239 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.422 2.411 -4.248 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.760 3.194 -4.645 1.00 0.00 C ATOM 0 H LEU B 32 -0.345 3.796 -8.733 1.00 0.00 H new ATOM 0 HA LEU B 32 0.937 2.629 -6.518 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -0.960 4.160 -6.342 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -1.993 3.075 -7.251 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.877 1.388 -5.442 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.731 1.918 -3.327 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.421 1.874 -4.682 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.124 3.436 -4.028 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.076 2.720 -3.716 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.452 4.220 -4.442 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.590 3.197 -5.352 1.00 0.00 H new ATOM 479 N VAL B 33 -1.126 0.519 -8.014 1.00 0.00 N ATOM 480 CA VAL B 33 -1.383 -0.939 -8.168 1.00 0.00 C ATOM 481 C VAL B 33 -0.089 -1.639 -8.532 1.00 0.00 C ATOM 482 O VAL B 33 0.357 -2.545 -7.854 1.00 0.00 O ATOM 483 CB VAL B 33 -2.381 -1.171 -9.308 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.330 -2.644 -9.757 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.783 -0.825 -8.825 1.00 0.00 C ATOM 0 H VAL B 33 -1.756 1.129 -8.535 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.782 -1.329 -7.232 1.00 0.00 H new ATOM 0 HB VAL B 33 -2.121 -0.536 -10.155 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -3.042 -2.802 -10.567 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.325 -2.884 -10.105 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.587 -3.289 -8.917 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.497 -0.988 -9.633 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -4.043 -1.459 -7.977 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.815 0.221 -8.519 1.00 0.00 H new ATOM 495 N GLU B 34 0.489 -1.238 -9.630 1.00 0.00 N ATOM 496 CA GLU B 34 1.736 -1.870 -10.107 1.00 0.00 C ATOM 497 C GLU B 34 2.653 -2.124 -8.914 1.00 0.00 C ATOM 498 O GLU B 34 3.241 -3.177 -8.784 1.00 0.00 O ATOM 499 CB GLU B 34 2.400 -0.928 -11.114 1.00 0.00 C ATOM 500 CG GLU B 34 1.885 -1.216 -12.528 1.00 0.00 C ATOM 501 CD GLU B 34 2.462 -0.188 -13.504 1.00 0.00 C ATOM 502 OE1 GLU B 34 2.229 -0.334 -14.693 1.00 0.00 O ATOM 503 OE2 GLU B 34 3.126 0.727 -13.046 1.00 0.00 O ATOM 0 H GLU B 34 0.138 -0.485 -10.222 1.00 0.00 H new ATOM 0 HA GLU B 34 1.529 -2.824 -10.593 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.190 0.108 -10.847 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.482 -1.053 -11.081 1.00 0.00 H new ATOM 0 HG2 GLU B 34 2.172 -2.222 -12.832 1.00 0.00 H new ATOM 0 HG3 GLU B 34 0.796 -1.176 -12.544 1.00 0.00 H new ATOM 510 N ALA B 35 2.742 -1.178 -8.024 1.00 0.00 N ATOM 511 CA ALA B 35 3.584 -1.386 -6.825 1.00 0.00 C ATOM 512 C ALA B 35 3.088 -2.646 -6.122 1.00 0.00 C ATOM 513 O ALA B 35 3.801 -3.610 -5.999 1.00 0.00 O ATOM 514 CB ALA B 35 3.462 -0.170 -5.904 1.00 0.00 C ATOM 0 H ALA B 35 2.269 -0.276 -8.077 1.00 0.00 H new ATOM 0 HA ALA B 35 4.633 -1.504 -7.097 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.081 -0.320 -5.020 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.796 0.722 -6.434 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.422 -0.045 -5.602 1.00 0.00 H new ATOM 520 N LEU B 36 1.857 -2.672 -5.693 1.00 0.00 N ATOM 521 CA LEU B 36 1.341 -3.907 -5.041 1.00 0.00 C ATOM 522 C LEU B 36 1.640 -5.089 -5.953 1.00 0.00 C ATOM 523 O LEU B 36 2.178 -6.094 -5.535 1.00 0.00 O ATOM 524 CB LEU B 36 -0.169 -3.798 -4.845 1.00 0.00 C ATOM 525 CG LEU B 36 -0.487 -2.739 -3.777 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.914 -2.233 -3.968 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.376 -3.356 -2.382 1.00 0.00 C ATOM 0 H LEU B 36 1.193 -1.901 -5.764 1.00 0.00 H new ATOM 0 HA LEU B 36 1.818 -4.040 -4.070 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.648 -3.531 -5.787 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.575 -4.763 -4.543 1.00 0.00 H new ATOM 0 HG LEU B 36 0.222 -1.917 -3.877 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.138 -1.482 -3.210 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -2.013 -1.790 -4.959 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.611 -3.065 -3.872 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.603 -2.600 -1.631 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.083 -4.181 -2.292 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.637 -3.728 -2.228 1.00 0.00 H new ATOM 539 N TYR B 37 1.317 -4.962 -7.208 1.00 0.00 N ATOM 540 CA TYR B 37 1.607 -6.063 -8.157 1.00 0.00 C ATOM 541 C TYR B 37 3.097 -6.395 -8.036 1.00 0.00 C ATOM 542 O TYR B 37 3.530 -7.499 -8.292 1.00 0.00 O ATOM 543 CB TYR B 37 1.269 -5.597 -9.578 1.00 0.00 C ATOM 544 CG TYR B 37 1.139 -6.793 -10.492 1.00 0.00 C ATOM 545 CD1 TYR B 37 -0.117 -7.366 -10.719 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.275 -7.326 -11.113 1.00 0.00 C ATOM 547 CE1 TYR B 37 -0.239 -8.473 -11.567 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.153 -8.434 -11.961 1.00 0.00 C ATOM 549 CZ TYR B 37 0.896 -9.007 -12.188 1.00 0.00 C ATOM 550 OH TYR B 37 0.776 -10.099 -13.024 1.00 0.00 O ATOM 0 H TYR B 37 0.865 -4.143 -7.615 1.00 0.00 H new ATOM 0 HA TYR B 37 1.012 -6.949 -7.935 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.339 -5.029 -9.573 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.048 -4.929 -9.946 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.993 -6.954 -10.240 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.244 -6.883 -10.938 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -1.209 -8.915 -11.742 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.029 -8.846 -12.440 1.00 0.00 H new ATOM 0 HH TYR B 37 1.659 -10.342 -13.373 1.00 0.00 H new ATOM 560 N LEU B 38 3.873 -5.430 -7.617 1.00 0.00 N ATOM 561 CA LEU B 38 5.333 -5.639 -7.431 1.00 0.00 C ATOM 562 C LEU B 38 5.558 -6.235 -6.032 1.00 0.00 C ATOM 563 O LEU B 38 6.030 -7.344 -5.876 1.00 0.00 O ATOM 564 CB LEU B 38 6.013 -4.263 -7.543 1.00 0.00 C ATOM 565 CG LEU B 38 7.452 -4.385 -8.051 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.466 -4.546 -9.574 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.201 -3.105 -7.682 1.00 0.00 C ATOM 0 H LEU B 38 3.547 -4.490 -7.393 1.00 0.00 H new ATOM 0 HA LEU B 38 5.746 -6.317 -8.178 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.441 -3.628 -8.219 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.011 -3.775 -6.568 1.00 0.00 H new ATOM 0 HG LEU B 38 7.925 -5.257 -7.599 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.496 -4.632 -9.921 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.914 -5.444 -9.850 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.998 -3.677 -10.036 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.230 -3.171 -8.035 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.711 -2.250 -8.148 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.196 -2.980 -6.599 1.00 0.00 H new ATOM 579 N VAL B 39 5.204 -5.487 -5.021 1.00 0.00 N ATOM 580 CA VAL B 39 5.359 -5.953 -3.616 1.00 0.00 C ATOM 581 C VAL B 39 4.676 -7.309 -3.439 1.00 0.00 C ATOM 582 O VAL B 39 5.283 -8.279 -3.032 1.00 0.00 O ATOM 583 CB VAL B 39 4.685 -4.926 -2.694 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.939 -5.265 -1.230 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.248 -3.542 -2.977 1.00 0.00 C ATOM 0 H VAL B 39 4.806 -4.553 -5.115 1.00 0.00 H new ATOM 0 HA VAL B 39 6.417 -6.054 -3.372 1.00 0.00 H new ATOM 0 HB VAL B 39 3.612 -4.947 -2.886 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.452 -4.524 -0.595 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.535 -6.253 -1.010 1.00 0.00 H new ATOM 0 HG13 VAL B 39 6.012 -5.260 -1.036 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.769 -2.814 -2.322 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.323 -3.542 -2.795 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.056 -3.277 -4.017 1.00 0.00 H new ATOM 595 N CYS B 40 3.408 -7.366 -3.720 1.00 0.00 N ATOM 596 CA CYS B 40 2.652 -8.636 -3.550 1.00 0.00 C ATOM 597 C CYS B 40 3.087 -9.665 -4.603 1.00 0.00 C ATOM 598 O CYS B 40 3.026 -10.856 -4.376 1.00 0.00 O ATOM 599 CB CYS B 40 1.152 -8.324 -3.680 1.00 0.00 C ATOM 600 SG CYS B 40 0.176 -9.441 -2.639 1.00 0.00 S ATOM 0 H CYS B 40 2.856 -6.580 -4.064 1.00 0.00 H new ATOM 0 HA CYS B 40 2.856 -9.064 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS B 40 0.964 -7.290 -3.390 1.00 0.00 H new ATOM 0 HB3 CYS B 40 0.843 -8.425 -4.720 1.00 0.00 H new ATOM 605 N GLY B 41 3.530 -9.223 -5.745 1.00 0.00 N ATOM 606 CA GLY B 41 3.967 -10.192 -6.790 1.00 0.00 C ATOM 607 C GLY B 41 2.837 -11.184 -7.080 1.00 0.00 C ATOM 608 O GLY B 41 1.708 -10.803 -7.315 1.00 0.00 O ATOM 0 H GLY B 41 3.609 -8.239 -6.001 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.240 -9.660 -7.701 1.00 0.00 H new ATOM 0 HA3 GLY B 41 4.856 -10.726 -6.455 1.00 0.00 H new ATOM 612 N GLU B 42 3.136 -12.457 -7.073 1.00 0.00 N ATOM 613 CA GLU B 42 2.089 -13.477 -7.355 1.00 0.00 C ATOM 614 C GLU B 42 1.287 -13.769 -6.083 1.00 0.00 C ATOM 615 O GLU B 42 0.267 -14.429 -6.121 1.00 0.00 O ATOM 616 CB GLU B 42 2.766 -14.759 -7.848 1.00 0.00 C ATOM 617 CG GLU B 42 1.734 -15.882 -7.955 1.00 0.00 C ATOM 618 CD GLU B 42 2.299 -17.022 -8.805 1.00 0.00 C ATOM 619 OE1 GLU B 42 1.791 -17.230 -9.894 1.00 0.00 O ATOM 620 OE2 GLU B 42 3.229 -17.668 -8.350 1.00 0.00 O ATOM 0 H GLU B 42 4.065 -12.833 -6.883 1.00 0.00 H new ATOM 0 HA GLU B 42 1.408 -13.102 -8.119 1.00 0.00 H new ATOM 0 HB2 GLU B 42 3.230 -14.586 -8.819 1.00 0.00 H new ATOM 0 HB3 GLU B 42 3.562 -15.048 -7.161 1.00 0.00 H new ATOM 0 HG2 GLU B 42 1.477 -16.249 -6.961 1.00 0.00 H new ATOM 0 HG3 GLU B 42 0.815 -15.503 -8.402 1.00 0.00 H new ATOM 627 N ARG B 43 1.736 -13.288 -4.959 1.00 0.00 N ATOM 628 CA ARG B 43 0.992 -13.547 -3.691 1.00 0.00 C ATOM 629 C ARG B 43 -0.470 -13.134 -3.862 1.00 0.00 C ATOM 630 O ARG B 43 -1.378 -13.843 -3.478 1.00 0.00 O ATOM 631 CB ARG B 43 1.611 -12.736 -2.552 1.00 0.00 C ATOM 632 CG ARG B 43 3.088 -13.083 -2.394 1.00 0.00 C ATOM 633 CD ARG B 43 3.692 -12.207 -1.292 1.00 0.00 C ATOM 634 NE ARG B 43 5.177 -12.253 -1.385 1.00 0.00 N ATOM 635 CZ ARG B 43 5.908 -11.934 -0.351 1.00 0.00 C ATOM 636 NH1 ARG B 43 7.209 -11.975 -0.434 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.336 -11.577 0.766 1.00 0.00 N ATOM 0 H ARG B 43 2.583 -12.728 -4.861 1.00 0.00 H new ATOM 0 HA ARG B 43 1.050 -14.610 -3.455 1.00 0.00 H new ATOM 0 HB2 ARG B 43 1.501 -11.671 -2.754 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.081 -12.941 -1.622 1.00 0.00 H new ATOM 0 HG2 ARG B 43 3.202 -14.137 -2.142 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.615 -12.922 -3.334 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.341 -11.180 -1.395 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.366 -12.558 -0.313 1.00 0.00 H new ATOM 0 HE ARG B 43 5.624 -12.534 -2.258 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.656 -12.256 -1.307 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.780 -11.726 0.374 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.319 -11.547 0.831 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.906 -11.328 1.574 1.00 0.00 H new ATOM 651 N GLY B 44 -0.696 -11.986 -4.438 1.00 0.00 N ATOM 652 CA GLY B 44 -2.095 -11.492 -4.649 1.00 0.00 C ATOM 653 C GLY B 44 -2.425 -10.412 -3.613 1.00 0.00 C ATOM 654 O GLY B 44 -2.252 -10.606 -2.423 1.00 0.00 O ATOM 0 H GLY B 44 0.034 -11.359 -4.777 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -2.200 -11.088 -5.656 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.800 -12.319 -4.563 1.00 0.00 H new ATOM 658 N TYR B 45 -2.902 -9.272 -4.060 1.00 0.00 N ATOM 659 CA TYR B 45 -3.253 -8.160 -3.124 1.00 0.00 C ATOM 660 C TYR B 45 -4.717 -7.785 -3.321 1.00 0.00 C ATOM 661 O TYR B 45 -5.395 -8.324 -4.173 1.00 0.00 O ATOM 662 CB TYR B 45 -2.381 -6.935 -3.425 1.00 0.00 C ATOM 663 CG TYR B 45 -2.557 -6.542 -4.869 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.352 -5.444 -5.215 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.917 -7.281 -5.862 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.505 -5.088 -6.557 1.00 0.00 C ATOM 667 CE2 TYR B 45 -2.068 -6.929 -7.207 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.863 -5.832 -7.556 1.00 0.00 C ATOM 669 OH TYR B 45 -3.016 -5.485 -8.882 1.00 0.00 O ATOM 0 H TYR B 45 -3.064 -9.065 -5.046 1.00 0.00 H new ATOM 0 HA TYR B 45 -3.083 -8.485 -2.097 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.660 -6.107 -2.774 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.334 -7.161 -3.222 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.847 -4.872 -4.445 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -1.303 -8.128 -5.592 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -4.118 -4.240 -6.825 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.572 -7.503 -7.975 1.00 0.00 H new ATOM 0 HH TYR B 45 -3.896 -5.074 -9.013 1.00 0.00 H new ATOM 679 N PHE B 46 -5.204 -6.857 -2.538 1.00 0.00 N ATOM 680 CA PHE B 46 -6.629 -6.421 -2.662 1.00 0.00 C ATOM 681 C PHE B 46 -6.671 -4.912 -2.877 1.00 0.00 C ATOM 682 O PHE B 46 -6.249 -4.141 -2.036 1.00 0.00 O ATOM 683 CB PHE B 46 -7.385 -6.766 -1.383 1.00 0.00 C ATOM 684 CG PHE B 46 -7.086 -8.192 -0.987 1.00 0.00 C ATOM 685 CD1 PHE B 46 -6.089 -8.464 -0.043 1.00 0.00 C ATOM 686 CD2 PHE B 46 -7.808 -9.243 -1.566 1.00 0.00 C ATOM 687 CE1 PHE B 46 -5.814 -9.788 0.323 1.00 0.00 C ATOM 688 CE2 PHE B 46 -7.533 -10.566 -1.201 1.00 0.00 C ATOM 689 CZ PHE B 46 -6.536 -10.839 -0.256 1.00 0.00 C ATOM 0 H PHE B 46 -4.671 -6.378 -1.812 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.094 -6.931 -3.506 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.094 -6.087 -0.582 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.457 -6.637 -1.536 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -5.532 -7.653 0.403 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -8.577 -9.033 -2.294 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -5.045 -9.998 1.052 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -8.090 -11.376 -1.648 1.00 0.00 H new ATOM 0 HZ PHE B 46 -6.324 -11.860 0.026 1.00 0.00 H new ATOM 699 N TYR B 47 -7.183 -4.490 -3.999 1.00 0.00 N ATOM 700 CA TYR B 47 -7.276 -3.029 -4.303 1.00 0.00 C ATOM 701 C TYR B 47 -8.705 -2.703 -4.741 1.00 0.00 C ATOM 702 O TYR B 47 -9.123 -3.062 -5.823 1.00 0.00 O ATOM 703 CB TYR B 47 -6.313 -2.688 -5.441 1.00 0.00 C ATOM 704 CG TYR B 47 -6.370 -1.205 -5.707 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.606 -0.328 -4.931 1.00 0.00 C ATOM 706 CD2 TYR B 47 -7.193 -0.706 -6.724 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.664 1.046 -5.170 1.00 0.00 C ATOM 708 CE2 TYR B 47 -7.250 0.672 -6.964 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.484 1.548 -6.187 1.00 0.00 C ATOM 710 OH TYR B 47 -6.540 2.907 -6.421 1.00 0.00 O ATOM 0 H TYR B 47 -7.547 -5.101 -4.730 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.017 -2.449 -3.417 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.298 -2.984 -5.176 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.582 -3.242 -6.340 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.971 -0.714 -4.147 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.783 -1.384 -7.323 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.075 1.723 -4.569 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.884 1.058 -7.748 1.00 0.00 H new ATOM 0 HH TYR B 47 -7.156 3.086 -7.162 1.00 0.00 H new