USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 330 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.000547 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= 0 K(o=0,f=-1.6!) USER MOD Single : A 18 ASN : amide:sc=-0.00258 K(o=-0.0026,f=-1) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.616 K(o=0.62,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.738 K(o=-0.74,f=-3.8!) USER MOD Single : B 4 GLN : amide:sc= -0.0337 K(o=-0.034,f=-0.61) USER MOD Single : B 5 HIS : no HE2:sc= 0.212 K(o=0.21,f=-2.1) USER MOD Single : B 9 SER OG : rot -40:sc= 0.2 USER MOD Single : B 10 HIS : no HD1:sc=-0.00793 X(o=-0.0079,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.918 -0.665 -4.383 1.00 25.00 N ATOM 10 CA ILE A 2 1.404 -0.314 -5.687 1.00 25.00 C ATOM 11 C ILE A 2 0.315 -1.299 -6.122 1.00 25.00 C ATOM 12 O ILE A 2 -0.587 -0.940 -6.862 1.00 25.00 O ATOM 13 CB ILE A 2 2.553 -0.145 -6.750 1.00 25.00 C ATOM 14 CG1 ILE A 2 2.150 0.849 -7.858 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.973 -1.539 -7.370 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.888 2.311 -7.367 1.00 25.00 C ATOM 0 HA ILE A 2 0.933 0.666 -5.616 1.00 25.00 H new ATOM 0 HB ILE A 2 3.419 0.265 -6.231 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.937 0.870 -8.611 1.00 25.00 H new ATOM 0 HG13 ILE A 2 1.250 0.479 -8.348 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.768 -1.388 -8.100 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.329 -2.197 -6.577 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.112 -1.993 -7.860 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.611 2.936 -8.216 1.00 25.00 H new ATOM 0 HD12 ILE A 2 1.078 2.310 -6.637 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.792 2.707 -6.905 1.00 25.00 H new ATOM 28 N VAL A 3 0.381 -2.524 -5.631 1.00 25.00 N ATOM 29 CA VAL A 3 -0.606 -3.567 -5.984 1.00 25.00 C ATOM 30 C VAL A 3 -2.017 -3.143 -5.561 1.00 25.00 C ATOM 31 O VAL A 3 -2.954 -3.123 -6.380 1.00 25.00 O ATOM 32 CB VAL A 3 -0.235 -4.905 -5.280 1.00 25.00 C ATOM 33 CG1 VAL A 3 -1.352 -5.940 -5.381 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.049 -5.497 -5.883 1.00 25.00 C ATOM 0 H VAL A 3 1.105 -2.836 -4.983 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.590 -3.704 -7.065 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.079 -4.669 -4.227 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.046 -6.856 -4.875 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -2.254 -5.549 -4.910 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.555 -6.155 -6.430 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.291 -6.432 -5.377 1.00 25.00 H new ATOM 0 HG22 VAL A 3 0.898 -5.688 -6.945 1.00 25.00 H new ATOM 0 HG23 VAL A 3 1.870 -4.792 -5.755 1.00 25.00 H new ATOM 44 N GLU A 4 -2.203 -2.832 -4.284 1.00 25.00 N ATOM 45 CA GLU A 4 -3.522 -2.512 -3.786 1.00 25.00 C ATOM 46 C GLU A 4 -4.038 -1.239 -4.450 1.00 25.00 C ATOM 47 O GLU A 4 -5.226 -1.116 -4.702 1.00 25.00 O ATOM 48 CB GLU A 4 -3.608 -2.380 -2.240 1.00 25.00 C ATOM 49 CG GLU A 4 -2.871 -1.198 -1.635 1.00 25.00 C ATOM 50 CD GLU A 4 -2.913 -1.227 -0.147 1.00 25.00 C ATOM 51 OE1 GLU A 4 -3.844 -1.590 0.489 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.791 -0.875 0.405 1.00 25.00 O ATOM 0 H GLU A 4 -1.461 -2.796 -3.585 1.00 25.00 H new ATOM 0 HA GLU A 4 -4.153 -3.361 -4.048 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -4.659 -2.312 -1.958 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.217 -3.295 -1.794 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.834 -1.205 -1.970 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.315 -0.270 -1.994 1.00 25.00 H new ATOM 60 N GLN A 5 -3.126 -0.324 -4.780 1.00 25.00 N ATOM 61 CA GLN A 5 -3.498 0.872 -5.503 1.00 25.00 C ATOM 62 C GLN A 5 -4.041 0.561 -6.903 1.00 25.00 C ATOM 63 O GLN A 5 -5.139 0.993 -7.303 1.00 25.00 O ATOM 64 CB GLN A 5 -2.285 1.791 -5.558 1.00 25.00 C ATOM 65 CG GLN A 5 -2.651 3.224 -5.938 1.00 25.00 C ATOM 66 CD GLN A 5 -1.473 4.164 -5.843 1.00 25.00 C ATOM 67 OE1 GLN A 5 -0.852 4.480 -6.841 1.00 25.00 O ATOM 68 NE2 GLN A 5 -1.215 4.677 -4.657 1.00 25.00 N ATOM 0 H GLN A 5 -2.133 -0.395 -4.556 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.314 1.369 -4.979 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.790 1.792 -4.587 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.569 1.399 -6.280 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.043 3.238 -6.955 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -3.448 3.578 -5.284 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -1.760 4.385 -3.846 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -0.471 5.366 -4.550 1.00 25.00 H new ATOM 77 N CYS A 6 -3.296 -0.252 -7.637 1.00 25.00 N ATOM 78 CA CYS A 6 -3.672 -0.598 -9.050 1.00 25.00 C ATOM 79 C CYS A 6 -4.910 -1.503 -9.082 1.00 25.00 C ATOM 80 O CYS A 6 -5.518 -1.746 -10.106 1.00 25.00 O ATOM 81 CB CYS A 6 -2.535 -1.321 -9.709 1.00 25.00 C ATOM 82 SG CYS A 6 -2.612 -1.480 -11.522 1.00 25.00 S ATOM 0 H CYS A 6 -2.436 -0.692 -7.308 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.894 0.329 -9.579 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.609 -0.807 -9.451 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.474 -2.322 -9.281 1.00 25.00 H new ATOM 87 N CYS A 7 -5.236 -2.056 -7.914 1.00 25.00 N ATOM 88 CA CYS A 7 -6.382 -2.929 -7.779 1.00 25.00 C ATOM 89 C CYS A 7 -7.649 -2.172 -7.393 1.00 25.00 C ATOM 90 O CYS A 7 -8.676 -2.316 -7.993 1.00 25.00 O ATOM 91 CB CYS A 7 -6.114 -4.009 -6.708 1.00 25.00 C ATOM 92 SG CYS A 7 -7.503 -5.192 -6.461 1.00 25.00 S ATOM 0 H CYS A 7 -4.715 -1.909 -7.050 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.537 -3.387 -8.756 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.221 -4.568 -6.988 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.898 -3.518 -5.759 1.00 25.00 H new ATOM 97 N THR A 8 -7.546 -1.317 -6.381 1.00 25.00 N ATOM 98 CA THR A 8 -8.732 -0.577 -5.904 1.00 25.00 C ATOM 99 C THR A 8 -9.180 0.475 -6.937 1.00 25.00 C ATOM 100 O THR A 8 -10.368 0.703 -7.095 1.00 25.00 O ATOM 101 CB THR A 8 -8.468 0.020 -4.488 1.00 25.00 C ATOM 102 OG1 THR A 8 -9.703 0.433 -3.896 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.529 1.231 -4.521 1.00 25.00 C ATOM 0 H THR A 8 -6.681 -1.115 -5.879 1.00 25.00 H new ATOM 0 HA THR A 8 -9.568 -1.269 -5.800 1.00 25.00 H new ATOM 0 HB THR A 8 -7.992 -0.768 -3.904 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.531 0.806 -3.006 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.381 1.605 -3.508 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.568 0.935 -4.942 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.969 2.016 -5.137 1.00 25.00 H new ATOM 111 N SER A 9 -8.245 1.042 -7.698 1.00 25.00 N ATOM 112 CA SER A 9 -8.542 2.037 -8.708 1.00 25.00 C ATOM 113 C SER A 9 -8.327 1.456 -10.102 1.00 25.00 C ATOM 114 O SER A 9 -7.802 0.345 -10.258 1.00 25.00 O ATOM 115 CB SER A 9 -7.618 3.204 -8.491 1.00 25.00 C ATOM 116 OG SER A 9 -7.674 3.601 -7.121 1.00 25.00 O ATOM 0 H SER A 9 -7.253 0.816 -7.624 1.00 25.00 H new ATOM 0 HA SER A 9 -9.582 2.353 -8.630 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.598 2.930 -8.761 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.906 4.035 -9.135 1.00 25.00 H new ATOM 0 HG SER A 9 -7.072 4.360 -6.976 1.00 25.00 H new ATOM 122 N ILE A 10 -8.709 2.187 -11.127 1.00 25.00 N ATOM 123 CA ILE A 10 -8.530 1.743 -12.509 1.00 25.00 C ATOM 124 C ILE A 10 -7.113 2.113 -12.992 1.00 25.00 C ATOM 125 O ILE A 10 -6.687 3.272 -12.925 1.00 25.00 O ATOM 126 CB ILE A 10 -9.574 2.363 -13.494 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.976 1.776 -13.248 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.165 2.100 -14.955 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.193 0.318 -13.639 1.00 25.00 C ATOM 0 H ILE A 10 -9.151 3.102 -11.036 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.678 0.663 -12.511 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.600 3.438 -13.314 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.206 1.880 -12.188 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.698 2.384 -13.792 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.904 2.539 -15.625 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.190 2.549 -15.146 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.110 1.025 -15.130 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.220 0.030 -13.414 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.007 0.196 -14.706 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.507 -0.315 -13.077 1.00 25.00 H new ATOM 141 N CYS A 11 -6.373 1.106 -13.443 1.00 25.00 N ATOM 142 CA CYS A 11 -4.993 1.301 -13.936 1.00 25.00 C ATOM 143 C CYS A 11 -5.043 1.547 -15.413 1.00 25.00 C ATOM 144 O CYS A 11 -5.972 1.152 -16.080 1.00 25.00 O ATOM 145 CB CYS A 11 -4.146 0.074 -13.628 1.00 25.00 C ATOM 146 SG CYS A 11 -3.025 0.368 -12.234 1.00 25.00 S ATOM 0 H CYS A 11 -6.697 0.140 -13.482 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.539 2.157 -13.438 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.797 -0.770 -13.400 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.567 -0.199 -14.510 1.00 25.00 H new ATOM 151 N SER A 12 -3.982 2.200 -15.901 1.00 25.00 N ATOM 152 CA SER A 12 -3.874 2.620 -17.285 1.00 25.00 C ATOM 153 C SER A 12 -2.516 2.278 -17.851 1.00 25.00 C ATOM 154 O SER A 12 -1.572 2.073 -17.105 1.00 25.00 O ATOM 155 CB SER A 12 -4.087 4.139 -17.380 1.00 25.00 C ATOM 156 OG SER A 12 -5.120 4.550 -16.551 1.00 25.00 O ATOM 0 H SER A 12 -3.172 2.449 -15.334 1.00 25.00 H new ATOM 0 HA SER A 12 -4.636 2.095 -17.860 1.00 25.00 H new ATOM 0 HB2 SER A 12 -3.168 4.656 -17.105 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.312 4.414 -18.410 1.00 25.00 H new ATOM 0 HG SER A 12 -5.235 5.520 -16.628 1.00 25.00 H new ATOM 162 N LEU A 13 -2.382 2.233 -19.168 1.00 25.00 N ATOM 163 CA LEU A 13 -1.078 1.954 -19.816 1.00 25.00 C ATOM 164 C LEU A 13 0.029 2.829 -19.262 1.00 25.00 C ATOM 165 O LEU A 13 1.116 2.357 -18.963 1.00 25.00 O ATOM 166 CB LEU A 13 -1.183 2.210 -21.340 1.00 25.00 C ATOM 167 CG LEU A 13 -1.846 1.147 -22.226 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.951 1.725 -23.645 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.074 -0.125 -22.221 1.00 25.00 C ATOM 0 H LEU A 13 -3.151 2.384 -19.821 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.835 0.911 -19.613 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.728 3.143 -21.481 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -0.173 2.371 -21.718 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.837 0.906 -21.841 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.419 0.993 -24.302 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.554 2.632 -23.624 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.954 1.961 -24.017 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.572 -0.855 -22.859 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.068 0.059 -22.597 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -1.016 -0.511 -21.203 1.00 25.00 H new ATOM 181 N TYR A 14 -0.233 4.108 -19.130 1.00 25.00 N ATOM 182 CA TYR A 14 0.801 5.027 -18.673 1.00 25.00 C ATOM 183 C TYR A 14 1.195 4.780 -17.221 1.00 25.00 C ATOM 184 O TYR A 14 2.347 4.910 -16.853 1.00 25.00 O ATOM 185 CB TYR A 14 0.318 6.482 -18.804 1.00 25.00 C ATOM 186 CG TYR A 14 -0.839 6.641 -19.748 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.650 6.593 -21.153 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.154 6.822 -19.256 1.00 25.00 C ATOM 189 CE1 TYR A 14 -1.771 6.719 -22.050 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.266 6.945 -20.153 1.00 25.00 C ATOM 191 CZ TYR A 14 -3.070 6.881 -21.535 1.00 25.00 C ATOM 192 OH TYR A 14 -4.116 6.980 -22.393 1.00 25.00 O ATOM 0 H TYR A 14 -1.137 4.538 -19.327 1.00 25.00 H new ATOM 0 HA TYR A 14 1.673 4.853 -19.304 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.029 6.851 -17.820 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.146 7.103 -19.147 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.344 6.461 -21.555 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.322 6.868 -18.190 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -1.614 6.689 -23.118 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.261 7.088 -19.758 1.00 25.00 H new ATOM 0 HH TYR A 14 -4.947 7.087 -21.885 1.00 25.00 H new ATOM 202 N GLN A 15 0.222 4.391 -16.406 1.00 25.00 N ATOM 203 CA GLN A 15 0.474 4.109 -15.003 1.00 25.00 C ATOM 204 C GLN A 15 1.373 2.883 -14.938 1.00 25.00 C ATOM 205 O GLN A 15 2.314 2.831 -14.171 1.00 25.00 O ATOM 206 CB GLN A 15 -0.838 3.808 -14.225 1.00 25.00 C ATOM 207 CG GLN A 15 -1.829 4.956 -14.156 1.00 25.00 C ATOM 208 CD GLN A 15 -1.571 5.839 -12.961 1.00 25.00 C ATOM 209 OE1 GLN A 15 -0.444 6.297 -12.751 1.00 25.00 O ATOM 210 NE2 GLN A 15 -2.580 6.118 -12.187 1.00 25.00 N ATOM 0 H GLN A 15 -0.748 4.264 -16.695 1.00 25.00 H new ATOM 0 HA GLN A 15 0.937 4.983 -14.545 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -1.329 2.953 -14.690 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.579 3.512 -13.209 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -1.764 5.549 -15.068 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -2.843 4.560 -14.105 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -3.500 5.724 -12.386 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.451 6.730 -11.381 1.00 25.00 H new ATOM 219 N LEU A 16 1.086 1.883 -15.764 1.00 25.00 N ATOM 220 CA LEU A 16 1.888 0.652 -15.774 1.00 25.00 C ATOM 221 C LEU A 16 3.309 0.967 -16.246 1.00 25.00 C ATOM 222 O LEU A 16 4.289 0.489 -15.672 1.00 25.00 O ATOM 223 CB LEU A 16 1.246 -0.357 -16.696 1.00 25.00 C ATOM 224 CG LEU A 16 -0.080 -0.988 -16.252 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.587 -1.853 -17.407 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.020 -1.856 -14.969 1.00 25.00 C ATOM 0 H LEU A 16 0.314 1.893 -16.431 1.00 25.00 H new ATOM 0 HA LEU A 16 1.935 0.237 -14.767 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.081 0.126 -17.659 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.962 -1.162 -16.862 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.761 -0.174 -16.003 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.531 -2.319 -17.125 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.738 -1.230 -18.289 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.147 -2.627 -17.631 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.962 -2.263 -14.727 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.720 -2.674 -15.137 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.372 -1.241 -14.140 1.00 25.00 H new ATOM 238 N GLU A 17 3.381 1.761 -17.295 1.00 25.00 N ATOM 239 CA GLU A 17 4.685 2.159 -17.869 1.00 25.00 C ATOM 240 C GLU A 17 5.500 2.888 -16.830 1.00 25.00 C ATOM 241 O GLU A 17 6.703 2.697 -16.777 1.00 25.00 O ATOM 242 CB GLU A 17 4.506 3.062 -19.096 1.00 25.00 C ATOM 243 CG GLU A 17 4.049 2.349 -20.386 1.00 25.00 C ATOM 244 CD GLU A 17 5.190 1.979 -21.301 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.456 2.550 -22.310 1.00 25.00 O ATOM 246 OE2 GLU A 17 5.856 0.936 -20.951 1.00 25.00 O ATOM 0 H GLU A 17 2.570 2.149 -17.776 1.00 25.00 H new ATOM 0 HA GLU A 17 5.202 1.252 -18.182 1.00 25.00 H new ATOM 0 HB2 GLU A 17 3.778 3.836 -18.852 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.452 3.565 -19.296 1.00 25.00 H new ATOM 0 HG2 GLU A 17 3.500 1.446 -20.119 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.356 2.996 -20.924 1.00 25.00 H new ATOM 254 N ASN A 18 4.862 3.660 -15.954 1.00 25.00 N ATOM 255 CA ASN A 18 5.608 4.389 -14.935 1.00 25.00 C ATOM 256 C ASN A 18 6.228 3.430 -13.878 1.00 25.00 C ATOM 257 O ASN A 18 7.057 3.828 -13.058 1.00 25.00 O ATOM 258 CB ASN A 18 4.732 5.416 -14.236 1.00 25.00 C ATOM 259 CG ASN A 18 4.342 6.576 -15.142 1.00 25.00 C ATOM 260 OD1 ASN A 18 4.898 6.799 -16.187 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.385 7.357 -14.670 1.00 25.00 N ATOM 0 H ASN A 18 3.851 3.795 -15.929 1.00 25.00 H new ATOM 0 HA ASN A 18 6.417 4.906 -15.452 1.00 25.00 H new ATOM 0 HB2 ASN A 18 3.829 4.927 -13.870 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.260 5.804 -13.365 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.094 8.182 -15.195 1.00 25.00 H new ATOM 0 HD22 ASN A 18 2.938 7.135 -13.781 1.00 25.00 H new ATOM 268 N TYR A 19 5.767 2.197 -13.817 1.00 25.00 N ATOM 269 CA TYR A 19 6.272 1.243 -12.815 1.00 25.00 C ATOM 270 C TYR A 19 7.453 0.447 -13.361 1.00 25.00 C ATOM 271 O TYR A 19 8.118 -0.285 -12.619 1.00 25.00 O ATOM 272 CB TYR A 19 5.219 0.229 -12.378 1.00 25.00 C ATOM 273 CG TYR A 19 3.878 0.808 -11.907 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.784 2.091 -11.283 1.00 25.00 C ATOM 275 CD2 TYR A 19 2.707 0.087 -12.118 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.500 2.630 -10.902 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.415 0.629 -11.729 1.00 25.00 C ATOM 278 CZ TYR A 19 1.347 1.905 -11.133 1.00 25.00 C ATOM 279 OH TYR A 19 0.127 2.440 -10.763 1.00 25.00 O ATOM 0 H TYR A 19 5.050 1.822 -14.438 1.00 25.00 H new ATOM 0 HA TYR A 19 6.566 1.854 -11.962 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.027 -0.447 -13.211 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.636 -0.372 -11.570 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.681 2.662 -11.095 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.758 -0.889 -12.577 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.441 3.602 -10.435 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.514 0.058 -11.895 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.589 1.811 -10.992 1.00 25.00 H new ATOM 289 N CYS A 20 7.661 0.589 -14.661 1.00 25.00 N ATOM 290 CA CYS A 20 8.727 -0.135 -15.331 1.00 25.00 C ATOM 291 C CYS A 20 10.020 0.671 -15.280 1.00 25.00 C ATOM 292 O CYS A 20 10.029 1.826 -14.916 1.00 25.00 O ATOM 293 CB CYS A 20 8.380 -0.425 -16.793 1.00 25.00 C ATOM 294 SG CYS A 20 6.901 -1.425 -17.059 1.00 25.00 S ATOM 0 H CYS A 20 7.109 1.195 -15.268 1.00 25.00 H new ATOM 0 HA CYS A 20 8.854 -1.084 -14.809 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.253 0.525 -17.313 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.227 -0.931 -17.255 1.00 25.00 H new ATOM 299 N ASN A 21 11.128 0.050 -15.701 1.00 25.00 N ATOM 300 CA ASN A 21 12.440 0.735 -15.761 1.00 25.00 C ATOM 301 C ASN A 21 12.456 1.940 -16.723 1.00 25.00 C ATOM 302 O ASN A 21 12.001 1.901 -17.843 1.00 25.00 O ATOM 303 CB ASN A 21 13.533 -0.258 -16.220 1.00 25.00 C ATOM 304 CG ASN A 21 14.274 -0.847 -15.074 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.262 -0.327 -14.634 1.00 25.00 O ATOM 306 ND2 ASN A 21 13.859 -2.007 -14.577 1.00 25.00 N ATOM 307 OXT ASN A 21 13.078 2.978 -16.237 1.00 25.00 O ATOM 0 H ASN A 21 11.150 -0.923 -16.006 1.00 25.00 H new ATOM 0 HA ASN A 21 12.633 1.105 -14.754 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.074 -1.057 -16.803 1.00 25.00 H new ATOM 0 HB3 ASN A 21 14.234 0.255 -16.879 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.380 -2.454 -13.823 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.019 -2.450 -14.950 1.00 25.00 H new ATOM 316 N PHE B 1 -5.608 -2.753 -25.923 1.00 25.00 N ATOM 317 CA PHE B 1 -5.576 -2.715 -24.403 1.00 25.00 C ATOM 318 C PHE B 1 -6.835 -2.047 -23.797 1.00 25.00 C ATOM 319 O PHE B 1 -7.412 -1.128 -24.298 1.00 25.00 O ATOM 320 CB PHE B 1 -4.343 -1.963 -23.958 1.00 25.00 C ATOM 321 CG PHE B 1 -4.121 -1.922 -22.450 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.784 -0.999 -21.625 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.203 -2.790 -21.888 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.542 -0.981 -20.248 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.946 -2.761 -20.508 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.627 -1.867 -19.697 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.743 -3.210 -26.277 1.00 25.00 H new ATOM 0 H2 PHE B 1 -6.439 -3.293 -26.239 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.664 -1.783 -26.293 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.555 -3.745 -24.046 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.470 -2.418 -24.426 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.407 -0.940 -24.328 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.485 -0.299 -22.056 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.679 -3.496 -22.516 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -5.066 -0.280 -19.615 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.219 -3.434 -20.079 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.445 -1.860 -18.632 1.00 25.00 H new ATOM 337 N VAL B 2 -7.232 -2.558 -22.605 1.00 25.00 N ATOM 338 CA VAL B 2 -8.405 -2.044 -21.855 1.00 25.00 C ATOM 339 C VAL B 2 -7.992 -1.741 -20.415 1.00 25.00 C ATOM 340 O VAL B 2 -7.380 -2.557 -19.736 1.00 25.00 O ATOM 341 CB VAL B 2 -9.598 -3.092 -21.926 1.00 25.00 C ATOM 342 CG1 VAL B 2 -9.209 -4.483 -21.432 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.853 -2.609 -21.157 1.00 25.00 C ATOM 0 H VAL B 2 -6.754 -3.330 -22.141 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.761 -1.117 -22.305 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.837 -3.165 -22.987 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -10.068 -5.149 -21.507 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -8.394 -4.871 -22.043 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -8.886 -4.423 -20.393 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -11.639 -3.360 -21.236 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.600 -2.457 -20.108 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -11.204 -1.670 -21.586 1.00 25.00 H new ATOM 353 N ASN B 3 -8.324 -0.523 -19.996 1.00 25.00 N ATOM 354 CA ASN B 3 -8.043 -0.023 -18.643 1.00 25.00 C ATOM 355 C ASN B 3 -8.960 -0.719 -17.607 1.00 25.00 C ATOM 356 O ASN B 3 -10.180 -0.612 -17.697 1.00 25.00 O ATOM 357 CB ASN B 3 -8.205 1.521 -18.628 1.00 25.00 C ATOM 358 CG ASN B 3 -9.611 1.979 -18.992 1.00 25.00 C ATOM 359 OD1 ASN B 3 -10.191 1.613 -20.025 1.00 25.00 O ATOM 360 ND2 ASN B 3 -10.137 2.836 -18.187 1.00 25.00 N ATOM 0 H ASN B 3 -8.801 0.156 -20.589 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.017 -0.260 -18.363 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.952 1.897 -17.637 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.494 1.962 -19.327 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -11.054 3.232 -18.392 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -9.636 3.118 -17.344 1.00 25.00 H new ATOM 367 N GLN B 4 -8.369 -1.457 -16.699 1.00 25.00 N ATOM 368 CA GLN B 4 -9.123 -2.268 -15.746 1.00 25.00 C ATOM 369 C GLN B 4 -8.518 -2.153 -14.356 1.00 25.00 C ATOM 370 O GLN B 4 -7.505 -1.529 -14.137 1.00 25.00 O ATOM 371 CB GLN B 4 -9.051 -3.723 -16.202 1.00 25.00 C ATOM 372 CG GLN B 4 -9.807 -4.013 -17.508 1.00 25.00 C ATOM 373 CD GLN B 4 -9.716 -5.458 -17.914 1.00 25.00 C ATOM 374 OE1 GLN B 4 -8.748 -6.119 -17.671 1.00 25.00 O ATOM 375 NE2 GLN B 4 -10.765 -5.965 -18.515 1.00 25.00 N ATOM 0 H GLN B 4 -7.357 -1.519 -16.592 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.156 -1.922 -15.707 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.005 -4.000 -16.332 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.453 -4.359 -15.414 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -10.855 -3.738 -17.387 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -9.403 -3.388 -18.305 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -11.576 -5.377 -18.709 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -10.771 -6.948 -18.789 1.00 25.00 H new ATOM 384 N HIS B 5 -9.137 -2.865 -13.423 1.00 25.00 N ATOM 385 CA HIS B 5 -8.592 -3.024 -12.067 1.00 25.00 C ATOM 386 C HIS B 5 -7.670 -4.235 -12.113 1.00 25.00 C ATOM 387 O HIS B 5 -8.169 -5.359 -12.241 1.00 25.00 O ATOM 388 CB HIS B 5 -9.753 -3.331 -11.108 1.00 25.00 C ATOM 389 CG HIS B 5 -10.645 -2.179 -10.807 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.293 -1.152 -9.968 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.923 -1.872 -11.212 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.270 -0.276 -9.876 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.275 -0.690 -10.604 1.00 25.00 N ATOM 0 H HIS B 5 -10.023 -3.347 -13.575 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.066 -2.129 -11.735 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.354 -4.134 -11.535 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.340 -3.706 -10.171 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.399 -1.078 -9.483 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.537 -2.453 -11.884 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.246 0.634 -9.295 1.00 25.00 H new ATOM 402 N LEU B 6 -6.336 -4.044 -12.052 1.00 25.00 N ATOM 403 CA LEU B 6 -5.434 -5.210 -12.060 1.00 25.00 C ATOM 404 C LEU B 6 -5.145 -5.612 -10.622 1.00 25.00 C ATOM 405 O LEU B 6 -4.554 -4.839 -9.866 1.00 25.00 O ATOM 406 CB LEU B 6 -4.124 -4.925 -12.819 1.00 25.00 C ATOM 407 CG LEU B 6 -4.039 -4.840 -14.365 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.299 -5.386 -15.091 1.00 25.00 C ATOM 409 CD2 LEU B 6 -3.799 -3.411 -14.804 1.00 25.00 C ATOM 0 H LEU B 6 -5.876 -3.135 -11.999 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.926 -6.028 -12.587 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.747 -3.977 -12.437 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.417 -5.696 -12.513 1.00 25.00 H new ATOM 0 HG LEU B 6 -3.201 -5.477 -14.649 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -5.166 -5.294 -16.169 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.443 -6.435 -14.832 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -6.173 -4.813 -14.783 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -3.742 -3.369 -15.892 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.620 -2.782 -14.459 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -2.862 -3.052 -14.378 1.00 25.00 H new ATOM 421 N CYS B 7 -5.613 -6.793 -10.280 1.00 25.00 N ATOM 422 CA CYS B 7 -5.484 -7.310 -8.919 1.00 25.00 C ATOM 423 C CYS B 7 -4.757 -8.648 -9.028 1.00 25.00 C ATOM 424 O CYS B 7 -4.835 -9.321 -10.056 1.00 25.00 O ATOM 425 CB CYS B 7 -6.880 -7.517 -8.341 1.00 25.00 C ATOM 426 SG CYS B 7 -7.861 -5.985 -8.280 1.00 25.00 S ATOM 0 H CYS B 7 -6.091 -7.423 -10.925 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.936 -6.626 -8.271 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.409 -8.257 -8.941 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.793 -7.926 -7.334 1.00 25.00 H new ATOM 431 N GLY B 8 -4.059 -9.029 -7.979 1.00 25.00 N ATOM 432 CA GLY B 8 -3.424 -10.354 -7.986 1.00 25.00 C ATOM 433 C GLY B 8 -2.285 -10.443 -9.019 1.00 25.00 C ATOM 434 O GLY B 8 -1.638 -9.464 -9.328 1.00 25.00 O ATOM 0 H GLY B 8 -3.913 -8.474 -7.136 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -3.031 -10.573 -6.993 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -4.174 -11.114 -8.207 1.00 25.00 H new ATOM 438 N SER B 9 -2.127 -11.633 -9.593 1.00 25.00 N ATOM 439 CA SER B 9 -1.115 -11.880 -10.613 1.00 25.00 C ATOM 440 C SER B 9 -1.306 -11.054 -11.869 1.00 25.00 C ATOM 441 O SER B 9 -0.420 -11.018 -12.718 1.00 25.00 O ATOM 442 CB SER B 9 -1.096 -13.338 -10.955 1.00 25.00 C ATOM 443 OG SER B 9 0.089 -13.645 -11.640 1.00 25.00 O ATOM 0 H SER B 9 -2.695 -12.449 -9.365 1.00 25.00 H new ATOM 0 HA SER B 9 -0.159 -11.573 -10.189 1.00 25.00 H new ATOM 0 HB2 SER B 9 -1.168 -13.936 -10.047 1.00 25.00 H new ATOM 0 HB3 SER B 9 -1.960 -13.589 -11.571 1.00 25.00 H new ATOM 0 HG SER B 9 0.296 -12.927 -12.273 1.00 25.00 H new ATOM 449 N HIS B 10 -2.447 -10.384 -12.036 1.00 25.00 N ATOM 450 CA HIS B 10 -2.692 -9.622 -13.252 1.00 25.00 C ATOM 451 C HIS B 10 -1.662 -8.511 -13.343 1.00 25.00 C ATOM 452 O HIS B 10 -1.329 -8.062 -14.436 1.00 25.00 O ATOM 453 CB HIS B 10 -4.117 -9.051 -13.290 1.00 25.00 C ATOM 454 CG HIS B 10 -5.169 -10.105 -13.554 1.00 25.00 C ATOM 455 ND1 HIS B 10 -6.457 -9.834 -14.045 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.137 -11.460 -13.444 1.00 25.00 C ATOM 457 CE1 HIS B 10 -7.127 -10.973 -14.187 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.350 -11.961 -13.836 1.00 25.00 N ATOM 0 H HIS B 10 -3.204 -10.355 -11.353 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.599 -10.286 -14.111 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.332 -8.561 -12.340 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.175 -8.286 -14.064 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -4.295 -12.044 -13.104 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.145 -11.066 -14.535 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -6.605 -12.948 -13.851 1.00 25.00 H new ATOM 467 N LEU B 11 -1.160 -8.025 -12.221 1.00 25.00 N ATOM 468 CA LEU B 11 -0.163 -6.963 -12.289 1.00 25.00 C ATOM 469 C LEU B 11 1.120 -7.453 -12.988 1.00 25.00 C ATOM 470 O LEU B 11 1.610 -6.796 -13.882 1.00 25.00 O ATOM 471 CB LEU B 11 0.186 -6.436 -10.895 1.00 25.00 C ATOM 472 CG LEU B 11 -0.646 -5.226 -10.440 1.00 25.00 C ATOM 473 CD1 LEU B 11 -1.458 -5.585 -9.237 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.282 -4.090 -10.173 1.00 25.00 C ATOM 0 H LEU B 11 -1.412 -8.333 -11.282 1.00 25.00 H new ATOM 0 HA LEU B 11 -0.599 -6.151 -12.872 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.055 -7.242 -10.173 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.241 -6.162 -10.878 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.348 -4.926 -11.218 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -2.044 -4.721 -8.922 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -2.129 -6.408 -9.483 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -0.794 -5.888 -8.427 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -0.291 -3.221 -9.849 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.987 -4.372 -9.391 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.829 -3.845 -11.084 1.00 25.00 H new ATOM 486 N VAL B 12 1.699 -8.568 -12.573 1.00 25.00 N ATOM 487 CA VAL B 12 2.960 -9.032 -13.164 1.00 25.00 C ATOM 488 C VAL B 12 2.716 -9.382 -14.635 1.00 25.00 C ATOM 489 O VAL B 12 3.552 -9.071 -15.506 1.00 25.00 O ATOM 490 CB VAL B 12 3.595 -10.278 -12.373 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.527 -11.252 -11.877 1.00 25.00 C ATOM 492 CG2 VAL B 12 4.604 -11.067 -13.239 1.00 25.00 C ATOM 0 H VAL B 12 1.327 -9.169 -11.837 1.00 25.00 H new ATOM 0 HA VAL B 12 3.690 -8.226 -13.087 1.00 25.00 H new ATOM 0 HB VAL B 12 4.113 -9.841 -11.519 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.004 -12.077 -11.349 1.00 25.00 H new ATOM 0 HG12 VAL B 12 1.847 -10.733 -11.201 1.00 25.00 H new ATOM 0 HG13 VAL B 12 1.967 -11.641 -12.727 1.00 25.00 H new ATOM 0 HG21 VAL B 12 5.006 -11.899 -12.662 1.00 25.00 H new ATOM 0 HG22 VAL B 12 4.100 -11.451 -14.126 1.00 25.00 H new ATOM 0 HG23 VAL B 12 5.418 -10.408 -13.541 1.00 25.00 H new ATOM 502 N GLU B 13 1.572 -9.984 -14.942 1.00 25.00 N ATOM 503 CA GLU B 13 1.234 -10.277 -16.313 1.00 25.00 C ATOM 504 C GLU B 13 1.084 -9.003 -17.165 1.00 25.00 C ATOM 505 O GLU B 13 1.505 -8.997 -18.310 1.00 25.00 O ATOM 506 CB GLU B 13 -0.059 -11.089 -16.368 1.00 25.00 C ATOM 507 CG GLU B 13 0.109 -12.521 -15.949 1.00 25.00 C ATOM 508 CD GLU B 13 -1.133 -13.318 -16.098 1.00 25.00 C ATOM 509 OE1 GLU B 13 -1.700 -13.843 -15.173 1.00 25.00 O ATOM 510 OE2 GLU B 13 -1.560 -13.366 -17.323 1.00 25.00 O ATOM 0 H GLU B 13 0.873 -10.274 -14.258 1.00 25.00 H new ATOM 0 HA GLU B 13 2.057 -10.856 -16.732 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.802 -10.616 -15.725 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.452 -11.061 -17.384 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.900 -12.977 -16.544 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.433 -12.554 -14.909 1.00 25.00 H new ATOM 518 N ALA B 14 0.443 -7.944 -16.640 1.00 25.00 N ATOM 519 CA ALA B 14 0.239 -6.738 -17.413 1.00 25.00 C ATOM 520 C ALA B 14 1.564 -6.030 -17.620 1.00 25.00 C ATOM 521 O ALA B 14 1.800 -5.519 -18.712 1.00 25.00 O ATOM 522 CB ALA B 14 -0.751 -5.770 -16.699 1.00 25.00 C ATOM 0 H ALA B 14 0.066 -7.912 -15.693 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.187 -7.024 -18.375 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.884 -4.873 -17.304 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.713 -6.265 -16.568 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.350 -5.493 -15.724 1.00 25.00 H new ATOM 528 N LEU B 15 2.420 -5.969 -16.595 1.00 25.00 N ATOM 529 CA LEU B 15 3.689 -5.281 -16.741 1.00 25.00 C ATOM 530 C LEU B 15 4.601 -6.040 -17.720 1.00 25.00 C ATOM 531 O LEU B 15 5.400 -5.457 -18.455 1.00 25.00 O ATOM 532 CB LEU B 15 4.386 -5.138 -15.397 1.00 25.00 C ATOM 533 CG LEU B 15 3.606 -4.242 -14.405 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.213 -4.330 -13.009 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.547 -2.830 -14.889 1.00 25.00 C ATOM 0 H LEU B 15 2.255 -6.381 -15.677 1.00 25.00 H new ATOM 0 HA LEU B 15 3.488 -4.286 -17.137 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.521 -6.126 -14.957 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.380 -4.719 -15.552 1.00 25.00 H new ATOM 0 HG LEU B 15 2.581 -4.609 -14.346 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.650 -3.693 -12.327 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.172 -5.361 -12.659 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.251 -3.999 -13.042 1.00 25.00 H new ATOM 0 HD21 LEU B 15 2.993 -2.223 -14.173 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.559 -2.438 -14.991 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.046 -2.798 -15.856 1.00 25.00 H new ATOM 547 N TYR B 16 4.450 -7.352 -17.724 1.00 25.00 N ATOM 548 CA TYR B 16 5.216 -8.192 -18.627 1.00 25.00 C ATOM 549 C TYR B 16 4.810 -7.907 -20.077 1.00 25.00 C ATOM 550 O TYR B 16 5.661 -7.750 -20.968 1.00 25.00 O ATOM 551 CB TYR B 16 4.935 -9.671 -18.284 1.00 25.00 C ATOM 552 CG TYR B 16 5.532 -10.619 -19.271 1.00 25.00 C ATOM 553 CD1 TYR B 16 6.897 -10.983 -19.158 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.771 -11.204 -20.290 1.00 25.00 C ATOM 555 CE1 TYR B 16 7.484 -11.918 -20.049 1.00 25.00 C ATOM 556 CE2 TYR B 16 5.357 -12.155 -21.198 1.00 25.00 C ATOM 557 CZ TYR B 16 6.704 -12.487 -21.062 1.00 25.00 C ATOM 558 OH TYR B 16 7.276 -13.389 -21.950 1.00 25.00 O ATOM 0 H TYR B 16 3.807 -7.857 -17.115 1.00 25.00 H new ATOM 0 HA TYR B 16 6.280 -7.981 -18.516 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.330 -9.890 -17.292 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.858 -9.830 -18.240 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.501 -10.541 -18.380 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.730 -10.938 -20.396 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.525 -12.188 -19.946 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.759 -12.606 -21.976 1.00 25.00 H new ATOM 0 HH TYR B 16 6.599 -13.691 -22.591 1.00 25.00 H new ATOM 568 N LEU B 17 3.512 -7.848 -20.321 1.00 25.00 N ATOM 569 CA LEU B 17 3.014 -7.581 -21.694 1.00 25.00 C ATOM 570 C LEU B 17 3.261 -6.133 -22.160 1.00 25.00 C ATOM 571 O LEU B 17 3.504 -5.886 -23.313 1.00 25.00 O ATOM 572 CB LEU B 17 1.485 -7.860 -21.800 1.00 25.00 C ATOM 573 CG LEU B 17 1.026 -9.339 -21.682 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.474 -9.423 -21.579 1.00 25.00 C ATOM 575 CD2 LEU B 17 1.515 -10.200 -22.879 1.00 25.00 C ATOM 0 H LEU B 17 2.785 -7.976 -19.617 1.00 25.00 H new ATOM 0 HA LEU B 17 3.578 -8.256 -22.338 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.982 -7.286 -21.022 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.136 -7.473 -22.757 1.00 25.00 H new ATOM 0 HG LEU B 17 1.476 -9.739 -20.773 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.775 -10.467 -21.497 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.809 -8.878 -20.696 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.925 -8.984 -22.469 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.170 -11.226 -22.754 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.114 -9.793 -23.807 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.604 -10.185 -22.917 1.00 25.00 H new ATOM 587 N VAL B 18 3.193 -5.171 -21.270 1.00 25.00 N ATOM 588 CA VAL B 18 3.402 -3.776 -21.647 1.00 25.00 C ATOM 589 C VAL B 18 4.885 -3.354 -21.771 1.00 25.00 C ATOM 590 O VAL B 18 5.193 -2.466 -22.562 1.00 25.00 O ATOM 591 CB VAL B 18 2.648 -2.812 -20.649 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.446 -2.483 -19.431 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.208 -1.539 -21.331 1.00 25.00 C ATOM 0 H VAL B 18 2.996 -5.319 -20.280 1.00 25.00 H new ATOM 0 HA VAL B 18 2.984 -3.687 -22.650 1.00 25.00 H new ATOM 0 HB VAL B 18 1.768 -3.366 -20.322 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.870 -1.817 -18.788 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.678 -3.400 -18.889 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.373 -1.991 -19.725 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.693 -0.901 -20.613 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.080 -1.015 -21.722 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.532 -1.781 -22.152 1.00 25.00 H new ATOM 603 N CYS B 19 5.768 -3.950 -20.958 1.00 25.00 N ATOM 604 CA CYS B 19 7.191 -3.542 -20.937 1.00 25.00 C ATOM 605 C CYS B 19 8.221 -4.593 -21.387 1.00 25.00 C ATOM 606 O CYS B 19 9.303 -4.266 -21.895 1.00 25.00 O ATOM 607 CB CYS B 19 7.579 -3.053 -19.555 1.00 25.00 C ATOM 608 SG CYS B 19 6.795 -1.487 -19.086 1.00 25.00 S ATOM 0 H CYS B 19 5.534 -4.705 -20.314 1.00 25.00 H new ATOM 0 HA CYS B 19 7.236 -2.753 -21.687 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.314 -3.815 -18.822 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.662 -2.934 -19.513 1.00 25.00 H new ATOM 613 N GLY B 20 7.907 -5.850 -21.149 1.00 25.00 N ATOM 614 CA GLY B 20 8.765 -6.927 -21.605 1.00 25.00 C ATOM 615 C GLY B 20 10.092 -6.892 -20.922 1.00 25.00 C ATOM 616 O GLY B 20 10.198 -6.972 -19.695 1.00 25.00 O ATOM 0 H GLY B 20 7.072 -6.151 -20.647 1.00 25.00 H new ATOM 0 HA2 GLY B 20 8.281 -7.885 -21.415 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.907 -6.850 -22.683 1.00 25.00 H new ATOM 620 N GLU B 21 11.157 -6.779 -21.706 1.00 25.00 N ATOM 621 CA GLU B 21 12.537 -6.778 -21.187 1.00 25.00 C ATOM 622 C GLU B 21 12.879 -5.610 -20.261 1.00 25.00 C ATOM 623 O GLU B 21 13.691 -5.729 -19.359 1.00 25.00 O ATOM 624 CB GLU B 21 13.497 -6.749 -22.377 1.00 25.00 C ATOM 625 CG GLU B 21 13.521 -8.053 -23.220 1.00 25.00 C ATOM 626 CD GLU B 21 14.477 -7.941 -24.364 1.00 25.00 C ATOM 627 OE1 GLU B 21 15.114 -6.958 -24.612 1.00 25.00 O ATOM 628 OE2 GLU B 21 14.579 -9.023 -25.068 1.00 25.00 O ATOM 0 H GLU B 21 11.098 -6.685 -22.720 1.00 25.00 H new ATOM 0 HA GLU B 21 12.635 -7.680 -20.582 1.00 25.00 H new ATOM 0 HB2 GLU B 21 13.225 -5.917 -23.026 1.00 25.00 H new ATOM 0 HB3 GLU B 21 14.504 -6.551 -22.010 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.805 -8.893 -22.586 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.520 -8.263 -23.598 1.00 25.00 H new ATOM 636 N ARG B 22 12.235 -4.462 -20.460 1.00 25.00 N ATOM 637 CA ARG B 22 12.500 -3.315 -19.616 1.00 25.00 C ATOM 638 C ARG B 22 11.462 -3.270 -18.486 1.00 25.00 C ATOM 639 O ARG B 22 11.055 -2.198 -18.009 1.00 25.00 O ATOM 640 CB ARG B 22 12.455 -2.038 -20.445 1.00 25.00 C ATOM 641 CG ARG B 22 13.411 -2.010 -21.648 1.00 25.00 C ATOM 642 CD ARG B 22 14.902 -2.152 -21.250 1.00 25.00 C ATOM 643 NE ARG B 22 15.330 -1.126 -20.303 1.00 25.00 N ATOM 644 CZ ARG B 22 15.707 0.129 -20.606 1.00 25.00 C ATOM 645 NH1 ARG B 22 15.798 0.588 -21.834 1.00 25.00 N ATOM 646 NH2 ARG B 22 16.014 0.975 -19.634 1.00 25.00 N ATOM 0 H ARG B 22 11.538 -4.309 -21.188 1.00 25.00 H new ATOM 0 HA ARG B 22 13.495 -3.400 -19.179 1.00 25.00 H new ATOM 0 HB2 ARG B 22 11.437 -1.893 -20.806 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.687 -1.193 -19.796 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.146 -2.816 -22.332 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.274 -1.074 -22.190 1.00 25.00 H new ATOM 0 HD2 ARG B 22 15.065 -3.137 -20.812 1.00 25.00 H new ATOM 0 HD3 ARG B 22 15.520 -2.095 -22.146 1.00 25.00 H new ATOM 0 HE ARG B 22 15.344 -1.386 -19.317 1.00 25.00 H new ATOM 0 HH11 ARG B 22 15.576 -0.019 -22.623 1.00 25.00 H new ATOM 0 HH12 ARG B 22 16.090 1.551 -21.998 1.00 25.00 H new ATOM 0 HH21 ARG B 22 15.964 0.674 -18.661 1.00 25.00 H new ATOM 0 HH22 ARG B 22 16.300 1.928 -19.859 1.00 25.00 H new ATOM 660 N GLY B 23 10.982 -4.443 -18.074 1.00 25.00 N ATOM 661 CA GLY B 23 9.976 -4.530 -17.031 1.00 25.00 C ATOM 662 C GLY B 23 10.332 -4.059 -15.629 1.00 25.00 C ATOM 663 O GLY B 23 11.333 -3.384 -15.360 1.00 25.00 O ATOM 0 H GLY B 23 11.278 -5.344 -18.451 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.108 -3.959 -17.361 1.00 25.00 H new ATOM 0 HA3 GLY B 23 9.663 -5.572 -16.960 1.00 25.00 H new ATOM 667 N PHE B 24 9.458 -4.468 -14.711 1.00 25.00 N ATOM 668 CA PHE B 24 9.582 -4.158 -13.293 1.00 25.00 C ATOM 669 C PHE B 24 10.536 -5.161 -12.575 1.00 25.00 C ATOM 670 O PHE B 24 11.032 -6.104 -13.202 1.00 25.00 O ATOM 671 CB PHE B 24 8.179 -4.227 -12.634 1.00 25.00 C ATOM 672 CG PHE B 24 7.654 -5.645 -12.524 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.121 -6.337 -13.638 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.655 -6.300 -11.271 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.653 -7.653 -13.491 1.00 25.00 C ATOM 676 CE2 PHE B 24 7.188 -7.625 -11.145 1.00 25.00 C ATOM 677 CZ PHE B 24 6.705 -8.312 -12.261 1.00 25.00 C ATOM 0 H PHE B 24 8.637 -5.029 -14.936 1.00 25.00 H new ATOM 0 HA PHE B 24 10.002 -3.157 -13.195 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.227 -3.783 -11.640 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.479 -3.629 -13.217 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.074 -5.852 -14.602 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.018 -5.778 -10.398 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.244 -8.167 -14.348 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.204 -8.111 -10.181 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.377 -9.337 -12.174 1.00 25.00 H new