USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 4 GLN : amide:sc= 0.519 K(o=1.1,f=-0.79) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.575 K(o=1.1,f=-3.4!) USER MOD Single : A 5 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.15) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 19:sc= 1.2 USER MOD Single : A 12 SER OG : rot -133:sc= 1.01 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0952 X(o=-0.095,f=-0.15) USER MOD Single : A 18 ASN : amide:sc= -1.13 K(o=-1.1,f=0) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.201 USER MOD Single : A 21 ASN : amide:sc= -0.0125 K(o=-0.013,f=-0.81) USER MOD Single : B 1 PHE N :NH3+ 130:sc= 0.0729 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0721 K(o=-0.072,f=-1.4) USER MOD Single : B 5 HIS : no HD1:sc= -2.6 K(o=-2.6,f=-7.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.057 2.260 -5.580 1.00 25.00 N ATOM 30 CA VAL A 3 3.100 2.194 -6.598 1.00 25.00 C ATOM 31 C VAL A 3 3.358 0.743 -6.970 1.00 25.00 C ATOM 32 O VAL A 3 3.477 0.404 -8.135 1.00 25.00 O ATOM 33 CB VAL A 3 4.413 2.860 -6.104 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.479 2.851 -7.209 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.133 4.308 -5.656 1.00 25.00 C ATOM 0 HA VAL A 3 2.758 2.741 -7.476 1.00 25.00 H new ATOM 0 HB VAL A 3 4.791 2.288 -5.257 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.390 3.323 -6.840 1.00 25.00 H new ATOM 0 HG12 VAL A 3 5.695 1.822 -7.498 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.110 3.402 -8.075 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.059 4.768 -5.311 1.00 25.00 H new ATOM 0 HG22 VAL A 3 3.736 4.878 -6.496 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.406 4.303 -4.844 1.00 25.00 H new ATOM 45 N GLU A 4 3.406 -0.126 -5.974 1.00 25.00 N ATOM 46 CA GLU A 4 3.671 -1.539 -6.223 1.00 25.00 C ATOM 47 C GLU A 4 2.537 -2.160 -7.027 1.00 25.00 C ATOM 48 O GLU A 4 2.790 -2.954 -7.923 1.00 25.00 O ATOM 49 CB GLU A 4 3.862 -2.305 -4.909 1.00 25.00 C ATOM 50 CG GLU A 4 5.146 -1.928 -4.149 1.00 25.00 C ATOM 51 CD GLU A 4 5.054 -0.583 -3.481 1.00 25.00 C ATOM 52 OE1 GLU A 4 4.019 -0.119 -3.047 1.00 25.00 O ATOM 53 OE2 GLU A 4 6.174 0.058 -3.448 1.00 25.00 O ATOM 0 H GLU A 4 3.267 0.116 -4.993 1.00 25.00 H new ATOM 0 HA GLU A 4 4.594 -1.609 -6.798 1.00 25.00 H new ATOM 0 HB2 GLU A 4 3.003 -2.121 -4.264 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.878 -3.374 -5.122 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.354 -2.689 -3.397 1.00 25.00 H new ATOM 0 HG3 GLU A 4 5.987 -1.927 -4.843 1.00 25.00 H new ATOM 61 N GLN A 5 1.299 -1.769 -6.740 1.00 25.00 N ATOM 62 CA GLN A 5 0.139 -2.287 -7.475 1.00 25.00 C ATOM 63 C GLN A 5 0.240 -1.975 -8.964 1.00 25.00 C ATOM 64 O GLN A 5 -0.138 -2.792 -9.792 1.00 25.00 O ATOM 65 CB GLN A 5 -1.157 -1.694 -6.919 1.00 25.00 C ATOM 66 CG GLN A 5 -1.547 -2.263 -5.561 1.00 25.00 C ATOM 67 CD GLN A 5 -2.768 -1.585 -4.985 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.713 -0.437 -4.575 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.868 -2.288 -4.945 1.00 25.00 N ATOM 0 H GLN A 5 1.069 -1.098 -6.007 1.00 25.00 H new ATOM 0 HA GLN A 5 0.128 -3.369 -7.346 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.046 -0.613 -6.834 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.965 -1.877 -7.627 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.740 -3.331 -5.659 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -0.712 -2.152 -4.869 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.875 -3.245 -5.298 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.720 -1.880 -4.561 1.00 25.00 H new ATOM 78 N CYS A 6 0.778 -0.813 -9.305 1.00 25.00 N ATOM 79 CA CYS A 6 0.970 -0.460 -10.706 1.00 25.00 C ATOM 80 C CYS A 6 2.238 -1.082 -11.291 1.00 25.00 C ATOM 81 O CYS A 6 2.274 -1.424 -12.464 1.00 25.00 O ATOM 82 CB CYS A 6 1.041 1.060 -10.860 1.00 25.00 C ATOM 83 SG CYS A 6 -0.514 1.927 -10.465 1.00 25.00 S ATOM 0 H CYS A 6 1.087 -0.104 -8.639 1.00 25.00 H new ATOM 0 HA CYS A 6 0.115 -0.856 -11.255 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.831 1.443 -10.214 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.325 1.297 -11.885 1.00 25.00 H new ATOM 88 N CYS A 7 3.291 -1.198 -10.494 1.00 25.00 N ATOM 89 CA CYS A 7 4.573 -1.679 -11.003 1.00 25.00 C ATOM 90 C CYS A 7 4.609 -3.186 -11.239 1.00 25.00 C ATOM 91 O CYS A 7 5.036 -3.638 -12.294 1.00 25.00 O ATOM 92 CB CYS A 7 5.703 -1.309 -10.037 1.00 25.00 C ATOM 93 SG CYS A 7 6.123 0.464 -10.055 1.00 25.00 S ATOM 0 H CYS A 7 3.287 -0.968 -9.500 1.00 25.00 H new ATOM 0 HA CYS A 7 4.709 -1.191 -11.968 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.414 -1.596 -9.026 1.00 25.00 H new ATOM 0 HB3 CYS A 7 6.591 -1.887 -10.291 1.00 25.00 H new ATOM 98 N THR A 8 4.235 -3.962 -10.230 1.00 25.00 N ATOM 99 CA THR A 8 4.359 -5.422 -10.305 1.00 25.00 C ATOM 100 C THR A 8 3.122 -6.064 -10.931 1.00 25.00 C ATOM 101 O THR A 8 3.166 -7.183 -11.435 1.00 25.00 O ATOM 102 CB THR A 8 4.653 -6.028 -8.899 1.00 25.00 C ATOM 103 OG1 THR A 8 5.318 -7.282 -9.052 1.00 25.00 O ATOM 104 CG2 THR A 8 3.390 -6.253 -8.077 1.00 25.00 C ATOM 0 H THR A 8 3.846 -3.614 -9.354 1.00 25.00 H new ATOM 0 HA THR A 8 5.204 -5.645 -10.956 1.00 25.00 H new ATOM 0 HB THR A 8 5.276 -5.308 -8.369 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.505 -7.663 -8.169 1.00 25.00 H new ATOM 0 HG21 THR A 8 3.657 -6.676 -7.109 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.878 -5.302 -7.929 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.730 -6.942 -8.605 1.00 25.00 H new ATOM 112 N SER A 9 2.012 -5.343 -10.904 1.00 25.00 N ATOM 113 CA SER A 9 0.753 -5.872 -11.405 1.00 25.00 C ATOM 114 C SER A 9 0.022 -4.772 -12.156 1.00 25.00 C ATOM 115 O SER A 9 0.628 -3.773 -12.509 1.00 25.00 O ATOM 116 CB SER A 9 -0.081 -6.418 -10.239 1.00 25.00 C ATOM 117 OG SER A 9 -0.211 -5.451 -9.206 1.00 25.00 O ATOM 0 H SER A 9 1.957 -4.391 -10.541 1.00 25.00 H new ATOM 0 HA SER A 9 0.933 -6.698 -12.094 1.00 25.00 H new ATOM 0 HB2 SER A 9 -1.069 -6.706 -10.598 1.00 25.00 H new ATOM 0 HB3 SER A 9 0.389 -7.318 -9.842 1.00 25.00 H new ATOM 0 HG SER A 9 -0.019 -4.560 -9.566 1.00 25.00 H new ATOM 123 N ILE A 10 -1.224 -4.999 -12.526 1.00 25.00 N ATOM 124 CA ILE A 10 -1.955 -4.023 -13.327 1.00 25.00 C ATOM 125 C ILE A 10 -2.783 -3.189 -12.361 1.00 25.00 C ATOM 126 O ILE A 10 -3.459 -3.745 -11.501 1.00 25.00 O ATOM 127 CB ILE A 10 -2.916 -4.710 -14.355 1.00 25.00 C ATOM 128 CG1 ILE A 10 -2.196 -5.811 -15.171 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.533 -3.649 -15.300 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.146 -5.319 -16.153 1.00 25.00 C ATOM 0 H ILE A 10 -1.751 -5.840 -12.290 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.247 -3.420 -13.896 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.714 -5.194 -13.791 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -1.721 -6.502 -14.475 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -2.946 -6.379 -15.722 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -4.199 -4.138 -16.010 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.097 -2.924 -14.714 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.737 -3.138 -15.842 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -0.705 -6.171 -16.671 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -1.611 -4.654 -16.880 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -0.368 -4.779 -15.613 1.00 25.00 H new ATOM 142 N CYS A 11 -2.767 -1.874 -12.522 1.00 25.00 N ATOM 143 CA CYS A 11 -3.620 -0.997 -11.730 1.00 25.00 C ATOM 144 C CYS A 11 -4.535 -0.269 -12.704 1.00 25.00 C ATOM 145 O CYS A 11 -4.164 -0.013 -13.852 1.00 25.00 O ATOM 146 CB CYS A 11 -2.786 -0.029 -10.884 1.00 25.00 C ATOM 147 SG CYS A 11 -1.838 1.206 -11.828 1.00 25.00 S ATOM 0 H CYS A 11 -2.172 -1.389 -13.194 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.215 -1.570 -11.019 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.451 0.494 -10.197 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.092 -0.609 -10.275 1.00 25.00 H new ATOM 152 N SER A 12 -5.761 -0.011 -12.276 1.00 25.00 N ATOM 153 CA SER A 12 -6.768 0.597 -13.147 1.00 25.00 C ATOM 154 C SER A 12 -6.642 2.117 -13.134 1.00 25.00 C ATOM 155 O SER A 12 -6.011 2.684 -12.248 1.00 25.00 O ATOM 156 CB SER A 12 -8.167 0.182 -12.687 1.00 25.00 C ATOM 157 OG SER A 12 -9.165 0.668 -13.570 1.00 25.00 O ATOM 0 H SER A 12 -6.088 -0.212 -11.331 1.00 25.00 H new ATOM 0 HA SER A 12 -6.606 0.248 -14.167 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.226 -0.905 -12.631 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.350 0.564 -11.683 1.00 25.00 H new ATOM 0 HG SER A 12 -9.888 1.079 -13.052 1.00 25.00 H new ATOM 163 N LEU A 13 -7.292 2.777 -14.084 1.00 25.00 N ATOM 164 CA LEU A 13 -7.278 4.238 -14.171 1.00 25.00 C ATOM 165 C LEU A 13 -7.807 4.901 -12.897 1.00 25.00 C ATOM 166 O LEU A 13 -7.389 5.991 -12.554 1.00 25.00 O ATOM 167 CB LEU A 13 -8.076 4.706 -15.398 1.00 25.00 C ATOM 168 CG LEU A 13 -9.603 4.499 -15.378 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.329 5.760 -14.904 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.087 4.121 -16.773 1.00 25.00 C ATOM 0 H LEU A 13 -7.841 2.322 -14.813 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.239 4.548 -14.282 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.883 5.770 -15.538 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.679 4.192 -16.273 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.828 3.695 -14.678 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.404 5.581 -14.901 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.000 6.012 -13.896 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.100 6.586 -15.577 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.167 3.975 -16.756 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.839 4.919 -17.473 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.601 3.198 -17.089 1.00 25.00 H new ATOM 182 N TYR A 14 -8.684 4.225 -12.173 1.00 25.00 N ATOM 183 CA TYR A 14 -9.224 4.770 -10.928 1.00 25.00 C ATOM 184 C TYR A 14 -8.124 4.912 -9.880 1.00 25.00 C ATOM 185 O TYR A 14 -8.083 5.871 -9.120 1.00 25.00 O ATOM 186 CB TYR A 14 -10.309 3.843 -10.397 1.00 25.00 C ATOM 187 CG TYR A 14 -11.309 3.443 -11.452 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.125 4.404 -12.083 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.441 2.093 -11.839 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.053 4.025 -13.091 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.375 1.709 -12.842 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.165 2.684 -13.461 1.00 25.00 C ATOM 193 OH TYR A 14 -14.058 2.326 -14.438 1.00 25.00 O ATOM 0 H TYR A 14 -9.039 3.301 -12.420 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.643 5.755 -11.132 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -9.844 2.947 -9.986 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.831 4.336 -9.577 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.044 5.442 -11.797 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.825 1.341 -11.368 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.669 4.772 -13.569 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.473 0.671 -13.124 1.00 25.00 H new ATOM 0 HH TYR A 14 -14.015 1.357 -14.581 1.00 25.00 H new ATOM 203 N GLN A 15 -7.199 3.965 -9.882 1.00 25.00 N ATOM 204 CA GLN A 15 -6.057 4.009 -8.978 1.00 25.00 C ATOM 205 C GLN A 15 -5.102 5.098 -9.440 1.00 25.00 C ATOM 206 O GLN A 15 -4.528 5.809 -8.642 1.00 25.00 O ATOM 207 CB GLN A 15 -5.348 2.668 -8.964 1.00 25.00 C ATOM 208 CG GLN A 15 -6.258 1.547 -8.517 1.00 25.00 C ATOM 209 CD GLN A 15 -5.473 0.425 -7.918 1.00 25.00 C ATOM 210 OE1 GLN A 15 -5.186 -0.564 -8.566 1.00 25.00 O ATOM 211 NE2 GLN A 15 -5.088 0.592 -6.682 1.00 25.00 N ATOM 0 H GLN A 15 -7.216 3.154 -10.501 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.401 4.228 -7.967 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -4.968 2.449 -9.962 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -4.486 2.721 -8.299 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.974 1.925 -7.787 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.833 1.180 -9.367 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -5.351 1.437 -6.176 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.524 -0.123 -6.223 1.00 25.00 H new ATOM 220 N LEU A 16 -4.974 5.258 -10.745 1.00 25.00 N ATOM 221 CA LEU A 16 -4.138 6.317 -11.297 1.00 25.00 C ATOM 222 C LEU A 16 -4.677 7.699 -10.889 1.00 25.00 C ATOM 223 O LEU A 16 -3.907 8.589 -10.566 1.00 25.00 O ATOM 224 CB LEU A 16 -4.000 6.159 -12.817 1.00 25.00 C ATOM 225 CG LEU A 16 -3.237 4.885 -13.244 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.275 4.709 -14.751 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.775 4.914 -12.794 1.00 25.00 C ATOM 0 H LEU A 16 -5.435 4.673 -11.442 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.134 6.234 -10.880 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.994 6.143 -13.263 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.485 7.032 -13.219 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.739 4.048 -12.758 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.731 3.805 -15.026 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.310 4.624 -15.081 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.811 5.571 -15.230 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.277 3.999 -13.115 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.275 5.775 -13.238 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.730 4.989 -11.707 1.00 25.00 H new ATOM 239 N GLU A 17 -5.992 7.859 -10.830 1.00 25.00 N ATOM 240 CA GLU A 17 -6.596 9.118 -10.363 1.00 25.00 C ATOM 241 C GLU A 17 -6.239 9.467 -8.907 1.00 25.00 C ATOM 242 O GLU A 17 -6.333 10.616 -8.514 1.00 25.00 O ATOM 243 CB GLU A 17 -8.126 9.062 -10.481 1.00 25.00 C ATOM 244 CG GLU A 17 -8.643 9.109 -11.906 1.00 25.00 C ATOM 245 CD GLU A 17 -10.133 8.956 -11.982 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.710 7.923 -11.792 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.749 10.044 -12.290 1.00 25.00 O ATOM 0 H GLU A 17 -6.666 7.141 -11.097 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.183 9.894 -11.007 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.482 8.147 -10.007 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.553 9.896 -9.924 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.355 10.056 -12.363 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.170 8.318 -12.487 1.00 25.00 H new ATOM 255 N ASN A 18 -5.818 8.491 -8.110 1.00 25.00 N ATOM 256 CA ASN A 18 -5.442 8.749 -6.704 1.00 25.00 C ATOM 257 C ASN A 18 -4.155 9.579 -6.630 1.00 25.00 C ATOM 258 O ASN A 18 -3.904 10.252 -5.643 1.00 25.00 O ATOM 259 CB ASN A 18 -5.246 7.454 -5.902 1.00 25.00 C ATOM 260 CG ASN A 18 -6.550 6.816 -5.454 1.00 25.00 C ATOM 261 OD1 ASN A 18 -6.588 6.152 -4.434 1.00 25.00 O ATOM 262 ND2 ASN A 18 -7.599 6.989 -6.210 1.00 25.00 N ATOM 0 H ASN A 18 -5.725 7.518 -8.400 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.270 9.303 -6.262 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.691 6.740 -6.510 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.635 7.668 -5.025 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -8.489 6.561 -5.953 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -7.529 7.552 -7.058 1.00 25.00 H new ATOM 269 N TYR A 19 -3.313 9.468 -7.650 1.00 25.00 N ATOM 270 CA TYR A 19 -2.045 10.208 -7.704 1.00 25.00 C ATOM 271 C TYR A 19 -2.282 11.699 -8.019 1.00 25.00 C ATOM 272 O TYR A 19 -1.353 12.510 -7.991 1.00 25.00 O ATOM 273 CB TYR A 19 -1.167 9.628 -8.806 1.00 25.00 C ATOM 274 CG TYR A 19 -0.583 8.263 -8.531 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.277 7.091 -8.883 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.696 8.137 -7.959 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.695 5.816 -8.696 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.278 6.862 -7.756 1.00 25.00 C ATOM 279 CZ TYR A 19 0.580 5.714 -8.139 1.00 25.00 C ATOM 280 OH TYR A 19 1.147 4.478 -7.968 1.00 25.00 O ATOM 0 H TYR A 19 -3.481 8.870 -8.459 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.563 10.118 -6.730 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.755 9.573 -9.722 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.348 10.322 -8.995 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.269 7.166 -9.302 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.241 9.024 -7.671 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.235 4.926 -8.983 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.257 6.778 -7.307 1.00 25.00 H new ATOM 0 HH TYR A 19 0.815 3.867 -8.659 1.00 25.00 H new ATOM 290 N CYS A 20 -3.514 12.051 -8.363 1.00 25.00 N ATOM 291 CA CYS A 20 -3.857 13.439 -8.658 1.00 25.00 C ATOM 292 C CYS A 20 -3.989 14.213 -7.352 1.00 25.00 C ATOM 293 O CYS A 20 -4.277 13.652 -6.301 1.00 25.00 O ATOM 294 CB CYS A 20 -5.183 13.518 -9.419 1.00 25.00 C ATOM 295 SG CYS A 20 -5.155 12.719 -11.058 1.00 25.00 S ATOM 0 H CYS A 20 -4.292 11.397 -8.445 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.068 13.869 -9.275 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.963 13.055 -8.815 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.456 14.566 -9.543 1.00 25.00 H new ATOM 300 N ASN A 21 -3.808 15.534 -7.410 1.00 25.00 N ATOM 301 CA ASN A 21 -3.989 16.367 -6.214 1.00 25.00 C ATOM 302 C ASN A 21 -5.471 16.651 -5.952 1.00 25.00 C ATOM 303 O ASN A 21 -6.262 16.941 -6.825 1.00 25.00 O ATOM 304 CB ASN A 21 -3.197 17.684 -6.293 1.00 25.00 C ATOM 305 CG ASN A 21 -3.301 18.390 -4.973 1.00 25.00 C ATOM 306 OD1 ASN A 21 -3.324 17.808 -3.916 1.00 25.00 O ATOM 307 ND2 ASN A 21 -3.399 19.709 -5.019 1.00 25.00 N ATOM 308 OXT ASN A 21 -5.810 16.576 -4.696 1.00 25.00 O ATOM 0 H ASN A 21 -3.542 16.044 -8.252 1.00 25.00 H new ATOM 0 HA ASN A 21 -3.591 15.795 -5.376 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -2.153 17.483 -6.532 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -3.591 18.314 -7.090 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -3.495 20.244 -4.156 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -3.378 20.191 -5.918 1.00 25.00 H new ATOM 317 N PHE B 1 -9.357 0.918 -21.470 1.00 25.00 N ATOM 318 CA PHE B 1 -7.977 1.125 -20.949 1.00 25.00 C ATOM 319 C PHE B 1 -7.076 0.003 -21.428 1.00 25.00 C ATOM 320 O PHE B 1 -7.561 -1.097 -21.636 1.00 25.00 O ATOM 321 CB PHE B 1 -8.013 1.163 -19.415 1.00 25.00 C ATOM 322 CG PHE B 1 -6.740 1.664 -18.790 1.00 25.00 C ATOM 323 CD1 PHE B 1 -6.431 3.040 -18.803 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.844 0.769 -18.172 1.00 25.00 C ATOM 325 CE1 PHE B 1 -5.234 3.520 -18.219 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.647 1.241 -17.574 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.341 2.620 -17.607 1.00 25.00 C ATOM 0 H1 PHE B 1 -10.039 0.997 -20.689 1.00 25.00 H new ATOM 0 H2 PHE B 1 -9.569 1.640 -22.188 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.429 -0.027 -21.897 1.00 25.00 H new ATOM 0 HA PHE B 1 -7.583 2.071 -21.319 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.838 1.799 -19.096 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.220 0.160 -19.041 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -7.116 3.736 -19.264 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.071 -0.287 -18.153 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -5.006 4.575 -18.243 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.971 0.548 -17.095 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.425 2.982 -17.164 1.00 25.00 H new ATOM 339 N VAL B 2 -5.793 0.269 -21.641 1.00 25.00 N ATOM 340 CA VAL B 2 -4.871 -0.765 -22.115 1.00 25.00 C ATOM 341 C VAL B 2 -4.093 -1.262 -20.912 1.00 25.00 C ATOM 342 O VAL B 2 -3.374 -0.495 -20.274 1.00 25.00 O ATOM 343 CB VAL B 2 -3.883 -0.216 -23.189 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.927 -1.324 -23.668 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.663 0.352 -24.389 1.00 25.00 C ATOM 0 H VAL B 2 -5.366 1.184 -21.495 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.439 -1.568 -22.585 1.00 25.00 H new ATOM 0 HB VAL B 2 -3.294 0.581 -22.734 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.247 -0.919 -24.417 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.353 -1.700 -22.821 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -3.504 -2.139 -24.105 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -3.962 0.732 -25.132 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -5.271 -0.436 -24.834 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.309 1.162 -24.052 1.00 25.00 H new ATOM 355 N ASN B 3 -4.266 -2.529 -20.573 1.00 25.00 N ATOM 356 CA ASN B 3 -3.588 -3.079 -19.410 1.00 25.00 C ATOM 357 C ASN B 3 -2.120 -3.263 -19.694 1.00 25.00 C ATOM 358 O ASN B 3 -1.738 -3.933 -20.648 1.00 25.00 O ATOM 359 CB ASN B 3 -4.149 -4.443 -19.016 1.00 25.00 C ATOM 360 CG ASN B 3 -5.546 -4.355 -18.453 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.972 -3.313 -17.985 1.00 25.00 O ATOM 362 ND2 ASN B 3 -6.268 -5.440 -18.507 1.00 25.00 N ATOM 0 H ASN B 3 -4.860 -3.187 -21.077 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.745 -2.370 -18.597 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -4.153 -5.096 -19.889 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -3.492 -4.903 -18.278 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.224 -5.435 -18.150 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -5.877 -6.293 -18.906 1.00 25.00 H new ATOM 369 N GLN B 4 -1.302 -2.717 -18.819 1.00 25.00 N ATOM 370 CA GLN B 4 0.128 -2.916 -18.860 1.00 25.00 C ATOM 371 C GLN B 4 0.587 -2.595 -17.460 1.00 25.00 C ATOM 372 O GLN B 4 -0.044 -1.802 -16.762 1.00 25.00 O ATOM 373 CB GLN B 4 0.801 -1.982 -19.885 1.00 25.00 C ATOM 374 CG GLN B 4 0.599 -0.494 -19.602 1.00 25.00 C ATOM 375 CD GLN B 4 1.224 0.392 -20.653 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.411 0.719 -20.594 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.432 0.808 -21.606 1.00 25.00 N ATOM 0 H GLN B 4 -1.615 -2.119 -18.054 1.00 25.00 H new ATOM 0 HA GLN B 4 0.391 -3.928 -19.169 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.870 -2.195 -19.907 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.411 -2.208 -20.877 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.469 -0.282 -19.543 1.00 25.00 H new ATOM 0 HG3 GLN B 4 1.027 -0.253 -18.629 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.545 0.516 -21.621 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.791 1.425 -22.335 1.00 25.00 H new ATOM 386 N HIS B 5 1.672 -3.211 -17.044 1.00 25.00 N ATOM 387 CA HIS B 5 2.319 -2.819 -15.798 1.00 25.00 C ATOM 388 C HIS B 5 2.901 -1.423 -16.027 1.00 25.00 C ATOM 389 O HIS B 5 3.387 -1.118 -17.118 1.00 25.00 O ATOM 390 CB HIS B 5 3.404 -3.821 -15.414 1.00 25.00 C ATOM 391 CG HIS B 5 2.884 -5.212 -15.229 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.795 -5.514 -14.432 1.00 25.00 N ATOM 393 CD2 HIS B 5 3.274 -6.403 -15.735 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.564 -6.821 -14.492 1.00 25.00 C ATOM 395 NE2 HIS B 5 2.450 -7.371 -15.264 1.00 25.00 N ATOM 0 H HIS B 5 2.126 -3.978 -17.540 1.00 25.00 H new ATOM 0 HA HIS B 5 1.608 -2.805 -14.972 1.00 25.00 H new ATOM 0 HB2 HIS B 5 4.173 -3.827 -16.186 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.882 -3.493 -14.491 1.00 25.00 H new ATOM 0 HD2 HIS B 5 4.106 -6.558 -16.405 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.768 -7.341 -13.981 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.516 -8.366 -15.480 1.00 25.00 H new ATOM 404 N LEU B 6 2.795 -0.570 -15.025 1.00 25.00 N ATOM 405 CA LEU B 6 3.193 0.827 -15.127 1.00 25.00 C ATOM 406 C LEU B 6 4.152 1.176 -14.003 1.00 25.00 C ATOM 407 O LEU B 6 3.750 1.314 -12.853 1.00 25.00 O ATOM 408 CB LEU B 6 1.952 1.720 -15.023 1.00 25.00 C ATOM 409 CG LEU B 6 0.956 1.652 -16.186 1.00 25.00 C ATOM 410 CD1 LEU B 6 -0.337 2.343 -15.788 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.537 2.301 -17.444 1.00 25.00 C ATOM 0 H LEU B 6 2.428 -0.827 -14.109 1.00 25.00 H new ATOM 0 HA LEU B 6 3.686 0.987 -16.086 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.423 1.461 -14.106 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.284 2.753 -14.919 1.00 25.00 H new ATOM 0 HG LEU B 6 0.754 0.605 -16.411 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -1.045 2.294 -16.615 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.762 1.845 -14.917 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -0.133 3.386 -15.546 1.00 25.00 H new ATOM 0 HD21 LEU B 6 0.810 2.239 -18.254 1.00 25.00 H new ATOM 0 HD22 LEU B 6 1.766 3.347 -17.241 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.449 1.780 -17.734 1.00 25.00 H new ATOM 423 N CYS B 7 5.421 1.331 -14.337 1.00 25.00 N ATOM 424 CA CYS B 7 6.432 1.693 -13.354 1.00 25.00 C ATOM 425 C CYS B 7 7.385 2.687 -13.996 1.00 25.00 C ATOM 426 O CYS B 7 7.445 2.781 -15.225 1.00 25.00 O ATOM 427 CB CYS B 7 7.192 0.445 -12.901 1.00 25.00 C ATOM 428 SG CYS B 7 7.808 0.554 -11.189 1.00 25.00 S ATOM 0 H CYS B 7 5.779 1.212 -15.285 1.00 25.00 H new ATOM 0 HA CYS B 7 5.963 2.141 -12.478 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.537 -0.422 -12.989 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.034 0.278 -13.572 1.00 25.00 H new ATOM 433 N GLY B 8 8.118 3.435 -13.185 1.00 25.00 N ATOM 434 CA GLY B 8 9.060 4.402 -13.721 1.00 25.00 C ATOM 435 C GLY B 8 8.365 5.450 -14.568 1.00 25.00 C ATOM 436 O GLY B 8 7.270 5.906 -14.239 1.00 25.00 O ATOM 0 H GLY B 8 8.079 3.392 -12.167 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.589 4.888 -12.901 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.809 3.886 -14.322 1.00 25.00 H new ATOM 440 N SER B 9 8.974 5.794 -15.693 1.00 25.00 N ATOM 441 CA SER B 9 8.408 6.781 -16.608 1.00 25.00 C ATOM 442 C SER B 9 7.051 6.362 -17.168 1.00 25.00 C ATOM 443 O SER B 9 6.210 7.211 -17.433 1.00 25.00 O ATOM 444 CB SER B 9 9.376 7.009 -17.765 1.00 25.00 C ATOM 445 OG SER B 9 9.729 5.769 -18.360 1.00 25.00 O ATOM 0 H SER B 9 9.865 5.403 -15.998 1.00 25.00 H new ATOM 0 HA SER B 9 8.256 7.697 -16.038 1.00 25.00 H new ATOM 0 HB2 SER B 9 8.918 7.660 -18.509 1.00 25.00 H new ATOM 0 HB3 SER B 9 10.271 7.516 -17.405 1.00 25.00 H new ATOM 0 HG SER B 9 10.349 5.927 -19.102 1.00 25.00 H new ATOM 451 N HIS B 10 6.806 5.064 -17.322 1.00 25.00 N ATOM 452 CA HIS B 10 5.510 4.607 -17.839 1.00 25.00 C ATOM 453 C HIS B 10 4.397 5.025 -16.896 1.00 25.00 C ATOM 454 O HIS B 10 3.324 5.402 -17.339 1.00 25.00 O ATOM 455 CB HIS B 10 5.467 3.084 -18.015 1.00 25.00 C ATOM 456 CG HIS B 10 5.883 2.625 -19.378 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.060 1.866 -20.221 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.030 2.802 -20.085 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.715 1.622 -21.348 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.900 2.173 -21.285 1.00 25.00 N ATOM 0 H HIS B 10 7.469 4.320 -17.103 1.00 25.00 H new ATOM 0 HA HIS B 10 5.372 5.069 -18.816 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.117 2.622 -17.272 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.455 2.732 -17.816 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.114 1.553 -20.004 1.00 25.00 H new ATOM 0 HD2 HIS B 10 7.899 3.350 -19.751 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.331 1.058 -22.185 1.00 25.00 H new ATOM 469 N LEU B 11 4.655 4.965 -15.598 1.00 25.00 N ATOM 470 CA LEU B 11 3.644 5.333 -14.614 1.00 25.00 C ATOM 471 C LEU B 11 3.350 6.825 -14.696 1.00 25.00 C ATOM 472 O LEU B 11 2.202 7.225 -14.742 1.00 25.00 O ATOM 473 CB LEU B 11 4.114 4.949 -13.203 1.00 25.00 C ATOM 474 CG LEU B 11 3.147 5.197 -12.030 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.770 4.595 -12.271 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.748 4.584 -10.765 1.00 25.00 C ATOM 0 H LEU B 11 5.547 4.668 -15.203 1.00 25.00 H new ATOM 0 HA LEU B 11 2.725 4.789 -14.830 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.365 3.888 -13.211 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.036 5.493 -12.998 1.00 25.00 H new ATOM 0 HG LEU B 11 3.016 6.274 -11.926 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.129 4.799 -11.414 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.331 5.037 -13.166 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.863 3.517 -12.406 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.075 4.751 -9.924 1.00 25.00 H new ATOM 0 HD22 LEU B 11 3.888 3.513 -10.911 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.711 5.050 -10.557 1.00 25.00 H new ATOM 488 N VAL B 12 4.391 7.640 -14.764 1.00 25.00 N ATOM 489 CA VAL B 12 4.216 9.093 -14.821 1.00 25.00 C ATOM 490 C VAL B 12 3.489 9.511 -16.104 1.00 25.00 C ATOM 491 O VAL B 12 2.580 10.332 -16.072 1.00 25.00 O ATOM 492 CB VAL B 12 5.590 9.813 -14.735 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.426 11.325 -14.766 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.330 9.393 -13.448 1.00 25.00 C ATOM 0 H VAL B 12 5.362 7.328 -14.781 1.00 25.00 H new ATOM 0 HA VAL B 12 3.607 9.387 -13.966 1.00 25.00 H new ATOM 0 HB VAL B 12 6.177 9.517 -15.604 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.406 11.799 -14.704 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.939 11.619 -15.696 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.816 11.642 -13.920 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.292 9.904 -13.398 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.730 9.663 -12.579 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.492 8.315 -13.457 1.00 25.00 H new ATOM 504 N GLU B 13 3.846 8.912 -17.231 1.00 25.00 N ATOM 505 CA GLU B 13 3.188 9.249 -18.493 1.00 25.00 C ATOM 506 C GLU B 13 1.734 8.794 -18.499 1.00 25.00 C ATOM 507 O GLU B 13 0.888 9.419 -19.126 1.00 25.00 O ATOM 508 CB GLU B 13 3.936 8.639 -19.680 1.00 25.00 C ATOM 509 CG GLU B 13 5.307 9.276 -19.925 1.00 25.00 C ATOM 510 CD GLU B 13 5.236 10.773 -20.042 1.00 25.00 C ATOM 511 OE1 GLU B 13 5.807 11.513 -19.297 1.00 25.00 O ATOM 512 OE2 GLU B 13 4.486 11.188 -21.016 1.00 25.00 O ATOM 0 H GLU B 13 4.574 8.202 -17.302 1.00 25.00 H new ATOM 0 HA GLU B 13 3.206 10.335 -18.590 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.065 7.570 -19.509 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.328 8.747 -20.578 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.978 9.010 -19.108 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.737 8.864 -20.838 1.00 25.00 H new ATOM 520 N ALA B 14 1.430 7.731 -17.772 1.00 25.00 N ATOM 521 CA ALA B 14 0.054 7.271 -17.670 1.00 25.00 C ATOM 522 C ALA B 14 -0.751 8.280 -16.853 1.00 25.00 C ATOM 523 O ALA B 14 -1.902 8.562 -17.163 1.00 25.00 O ATOM 524 CB ALA B 14 0.004 5.898 -17.022 1.00 25.00 C ATOM 0 H ALA B 14 2.108 7.176 -17.250 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.378 7.189 -18.667 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.032 5.566 -16.952 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.572 5.190 -17.626 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.436 5.951 -16.023 1.00 25.00 H new ATOM 530 N LEU B 15 -0.136 8.839 -15.822 1.00 25.00 N ATOM 531 CA LEU B 15 -0.807 9.826 -14.981 1.00 25.00 C ATOM 532 C LEU B 15 -1.129 11.097 -15.755 1.00 25.00 C ATOM 533 O LEU B 15 -2.185 11.684 -15.548 1.00 25.00 O ATOM 534 CB LEU B 15 0.054 10.168 -13.759 1.00 25.00 C ATOM 535 CG LEU B 15 0.253 9.048 -12.726 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.192 9.474 -11.607 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.071 8.632 -12.181 1.00 25.00 C ATOM 0 H LEU B 15 0.823 8.629 -15.546 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.746 9.383 -14.648 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.035 10.486 -14.111 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.395 11.023 -13.253 1.00 25.00 H new ATOM 0 HG LEU B 15 0.719 8.198 -13.225 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.307 8.655 -10.897 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.165 9.730 -12.026 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.778 10.342 -11.095 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -0.930 7.838 -11.448 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.552 9.485 -11.703 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.701 8.269 -12.993 1.00 25.00 H new ATOM 549 N TYR B 16 -0.271 11.477 -16.696 1.00 25.00 N ATOM 550 CA TYR B 16 -0.554 12.634 -17.553 1.00 25.00 C ATOM 551 C TYR B 16 -1.839 12.405 -18.339 1.00 25.00 C ATOM 552 O TYR B 16 -2.636 13.315 -18.506 1.00 25.00 O ATOM 553 CB TYR B 16 0.586 12.898 -18.547 1.00 25.00 C ATOM 554 CG TYR B 16 1.714 13.741 -17.991 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.542 15.127 -17.787 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.965 13.169 -17.684 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.602 15.924 -17.275 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.028 13.966 -17.184 1.00 25.00 C ATOM 559 CZ TYR B 16 3.832 15.331 -16.979 1.00 25.00 C ATOM 560 OH TYR B 16 4.861 16.093 -16.483 1.00 25.00 O ATOM 0 H TYR B 16 0.616 11.011 -16.887 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.658 13.500 -16.899 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.992 11.942 -18.879 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.177 13.394 -19.427 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.594 15.587 -18.023 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.117 12.110 -17.831 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.457 16.982 -17.116 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.985 13.517 -16.963 1.00 25.00 H new ATOM 0 HH TYR B 16 5.645 15.525 -16.331 1.00 25.00 H new ATOM 570 N LEU B 17 -2.052 11.186 -18.810 1.00 25.00 N ATOM 571 CA LEU B 17 -3.258 10.881 -19.576 1.00 25.00 C ATOM 572 C LEU B 17 -4.511 10.846 -18.709 1.00 25.00 C ATOM 573 O LEU B 17 -5.556 11.352 -19.097 1.00 25.00 O ATOM 574 CB LEU B 17 -3.137 9.513 -20.243 1.00 25.00 C ATOM 575 CG LEU B 17 -2.012 9.309 -21.269 1.00 25.00 C ATOM 576 CD1 LEU B 17 -1.928 7.819 -21.620 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.242 10.136 -22.533 1.00 25.00 C ATOM 0 H LEU B 17 -1.417 10.399 -18.680 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.351 11.679 -20.313 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.012 8.768 -19.457 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.084 9.298 -20.738 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.074 9.647 -20.829 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.132 7.661 -22.348 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.714 7.244 -20.719 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -2.877 7.491 -22.043 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.425 9.964 -23.234 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.184 9.841 -22.995 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.281 11.194 -22.274 1.00 25.00 H new ATOM 589 N VAL B 18 -4.422 10.184 -17.567 1.00 25.00 N ATOM 590 CA VAL B 18 -5.595 9.960 -16.718 1.00 25.00 C ATOM 591 C VAL B 18 -6.017 11.234 -16.014 1.00 25.00 C ATOM 592 O VAL B 18 -7.207 11.542 -15.908 1.00 25.00 O ATOM 593 CB VAL B 18 -5.307 8.853 -15.666 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.490 8.666 -14.716 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.019 7.541 -16.376 1.00 25.00 C ATOM 0 H VAL B 18 -3.555 9.791 -17.202 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.410 9.636 -17.365 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.442 9.160 -15.078 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.256 7.885 -13.993 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.686 9.600 -14.190 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.373 8.379 -15.287 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.817 6.765 -15.638 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.883 7.255 -16.976 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.150 7.661 -17.024 1.00 25.00 H new ATOM 605 N CYS B 19 -5.050 11.996 -15.534 1.00 25.00 N ATOM 606 CA CYS B 19 -5.383 13.232 -14.851 1.00 25.00 C ATOM 607 C CYS B 19 -5.612 14.355 -15.853 1.00 25.00 C ATOM 608 O CYS B 19 -6.314 15.328 -15.558 1.00 25.00 O ATOM 609 CB CYS B 19 -4.310 13.618 -13.842 1.00 25.00 C ATOM 610 SG CYS B 19 -5.069 14.293 -12.334 1.00 25.00 S ATOM 0 H CYS B 19 -4.054 11.788 -15.601 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.309 13.067 -14.300 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.706 12.746 -13.593 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -3.639 14.356 -14.280 1.00 25.00 H new ATOM 615 N GLY B 20 -5.055 14.222 -17.049 1.00 25.00 N ATOM 616 CA GLY B 20 -5.205 15.267 -18.044 1.00 25.00 C ATOM 617 C GLY B 20 -4.539 16.553 -17.590 1.00 25.00 C ATOM 618 O GLY B 20 -3.563 16.547 -16.841 1.00 25.00 O ATOM 0 H GLY B 20 -4.506 13.416 -17.347 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.768 14.941 -18.987 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.264 15.448 -18.229 1.00 25.00 H new ATOM 622 N GLU B 21 -5.105 17.672 -18.015 1.00 25.00 N ATOM 623 CA GLU B 21 -4.577 19.000 -17.688 1.00 25.00 C ATOM 624 C GLU B 21 -4.716 19.386 -16.207 1.00 25.00 C ATOM 625 O GLU B 21 -4.212 20.422 -15.795 1.00 25.00 O ATOM 626 CB GLU B 21 -5.287 20.055 -18.544 1.00 25.00 C ATOM 627 CG GLU B 21 -5.038 19.894 -20.046 1.00 25.00 C ATOM 628 CD GLU B 21 -5.714 20.962 -20.861 1.00 25.00 C ATOM 629 OE1 GLU B 21 -6.511 21.735 -20.421 1.00 25.00 O ATOM 630 OE2 GLU B 21 -5.366 20.961 -22.098 1.00 25.00 O ATOM 0 H GLU B 21 -5.943 17.692 -18.596 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.509 18.961 -17.901 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -6.359 20.003 -18.354 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.956 21.046 -18.233 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -3.965 19.920 -20.238 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.396 18.916 -20.367 1.00 25.00 H new ATOM 638 N ARG B 22 -5.402 18.568 -15.412 1.00 25.00 N ATOM 639 CA ARG B 22 -5.595 18.866 -13.983 1.00 25.00 C ATOM 640 C ARG B 22 -4.284 18.812 -13.206 1.00 25.00 C ATOM 641 O ARG B 22 -4.144 19.457 -12.175 1.00 25.00 O ATOM 642 CB ARG B 22 -6.575 17.873 -13.355 1.00 25.00 C ATOM 643 CG ARG B 22 -7.996 17.987 -13.894 1.00 25.00 C ATOM 644 CD ARG B 22 -8.907 16.931 -13.279 1.00 25.00 C ATOM 645 NE ARG B 22 -8.613 15.581 -13.798 1.00 25.00 N ATOM 646 CZ ARG B 22 -9.226 14.465 -13.421 1.00 25.00 C ATOM 647 NH1 ARG B 22 -10.161 14.459 -12.500 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.906 13.333 -13.982 1.00 25.00 N ATOM 0 H ARG B 22 -5.833 17.698 -15.724 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.995 19.878 -13.925 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.211 16.860 -13.527 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.592 18.027 -12.276 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -8.390 18.980 -13.679 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.986 17.875 -14.978 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.790 16.937 -12.195 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.947 17.182 -13.488 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.880 15.499 -14.503 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -10.438 15.331 -12.049 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.611 13.582 -12.235 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.188 13.308 -14.706 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.373 12.472 -13.697 1.00 25.00 H new ATOM 662 N GLY B 23 -3.336 18.032 -13.702 1.00 25.00 N ATOM 663 CA GLY B 23 -2.060 17.878 -13.025 1.00 25.00 C ATOM 664 C GLY B 23 -2.125 16.839 -11.920 1.00 25.00 C ATOM 665 O GLY B 23 -3.191 16.503 -11.418 1.00 25.00 O ATOM 0 H GLY B 23 -3.426 17.499 -14.567 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.298 17.590 -13.749 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.755 18.836 -12.604 1.00 25.00 H new ATOM 669 N PHE B 24 -0.973 16.304 -11.560 1.00 25.00 N ATOM 670 CA PHE B 24 -0.877 15.236 -10.571 1.00 25.00 C ATOM 671 C PHE B 24 0.482 15.389 -9.921 1.00 25.00 C ATOM 672 O PHE B 24 1.270 16.233 -10.347 1.00 25.00 O ATOM 673 CB PHE B 24 -0.987 13.868 -11.250 1.00 25.00 C ATOM 674 CG PHE B 24 0.116 13.595 -12.225 1.00 25.00 C ATOM 675 CD1 PHE B 24 -0.001 14.007 -13.559 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.283 12.927 -11.816 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.038 13.769 -14.477 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.329 12.670 -12.733 1.00 25.00 C ATOM 679 CZ PHE B 24 2.204 13.099 -14.068 1.00 25.00 C ATOM 0 H PHE B 24 -0.074 16.595 -11.943 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.681 15.300 -9.838 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.986 13.091 -10.486 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.944 13.804 -11.769 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.898 14.512 -13.886 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.382 12.606 -10.790 1.00 25.00 H new ATOM 0 HE1 PHE B 24 0.939 14.102 -15.500 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.218 12.148 -12.411 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.000 12.914 -14.774 1.00 25.00 H new ATOM 689 N PHE B 25 0.777 14.562 -8.934 1.00 25.00 N ATOM 690 CA PHE B 25 2.080 14.584 -8.291 1.00 25.00 C ATOM 691 C PHE B 25 2.591 13.158 -8.210 1.00 25.00 C ATOM 692 O PHE B 25 1.822 12.203 -8.297 1.00 25.00 O ATOM 693 CB PHE B 25 1.988 15.214 -6.894 1.00 25.00 C ATOM 694 CG PHE B 25 1.133 14.433 -5.931 1.00 25.00 C ATOM 695 CD1 PHE B 25 -0.255 14.661 -5.852 1.00 25.00 C ATOM 696 CD2 PHE B 25 1.712 13.459 -5.092 1.00 25.00 C ATOM 697 CE1 PHE B 25 -1.062 13.918 -4.955 1.00 25.00 C ATOM 698 CE2 PHE B 25 0.913 12.710 -4.192 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.477 12.939 -4.130 1.00 25.00 C ATOM 0 H PHE B 25 0.132 13.866 -8.560 1.00 25.00 H new ATOM 0 HA PHE B 25 2.772 15.193 -8.873 1.00 25.00 H new ATOM 0 HB2 PHE B 25 2.992 15.307 -6.481 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.586 16.223 -6.986 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.709 15.411 -6.483 1.00 25.00 H new ATOM 0 HD2 PHE B 25 2.776 13.282 -5.136 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -2.125 14.103 -4.904 1.00 25.00 H new ATOM 0 HE2 PHE B 25 1.368 11.966 -3.555 1.00 25.00 H new ATOM 0 HZ PHE B 25 -1.091 12.365 -3.452 1.00 25.00 H new ATOM 709 N TYR B 26 3.893 13.009 -8.045 1.00 25.00 N ATOM 710 CA TYR B 26 4.490 11.696 -7.902 1.00 25.00 C ATOM 711 C TYR B 26 5.666 11.848 -6.959 1.00 25.00 C ATOM 712 O TYR B 26 6.370 12.849 -7.004 1.00 25.00 O ATOM 713 CB TYR B 26 4.937 11.149 -9.260 1.00 25.00 C ATOM 714 CG TYR B 26 5.416 9.717 -9.180 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.514 8.674 -8.883 1.00 25.00 C ATOM 716 CD2 TYR B 26 6.772 9.394 -9.388 1.00 25.00 C ATOM 717 CE1 TYR B 26 4.961 7.332 -8.784 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.219 8.048 -9.300 1.00 25.00 C ATOM 719 CZ TYR B 26 6.309 7.033 -8.993 1.00 25.00 C ATOM 720 OH TYR B 26 6.746 5.736 -8.897 1.00 25.00 O ATOM 0 H TYR B 26 4.557 13.783 -8.007 1.00 25.00 H new ATOM 0 HA TYR B 26 3.769 10.983 -7.503 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.107 11.212 -9.964 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.738 11.775 -9.654 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.469 8.901 -8.729 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.479 10.178 -9.617 1.00 25.00 H new ATOM 0 HE1 TYR B 26 4.261 6.544 -8.548 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.259 7.810 -9.470 1.00 25.00 H new ATOM 0 HH TYR B 26 7.710 5.702 -9.072 1.00 25.00 H new