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= 0.611 K(o=1.3,f=-1.5) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.686 K(o=1.3,f=-4.1!) 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 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 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0.491 X(o=0.49,f=0) USER MOD Single : A 19 TYR OH : rot 14:sc= 0.828 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : B 1 PHE N :NH3+ 133:sc= 0.0682 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.587 K(o=0.59,f=-3.2!) USER MOD Single : B 5 HIS : no HD1:sc= -2.83! C(o=-2.8!,f=-6.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.149 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 3.017 2.562 -5.828 1.00 25.00 N ATOM 30 CA VAL A 3 3.887 2.390 -6.994 1.00 25.00 C ATOM 31 C VAL A 3 4.175 0.909 -7.205 1.00 25.00 C ATOM 32 O VAL A 3 4.135 0.408 -8.313 1.00 25.00 O ATOM 33 CB VAL A 3 5.222 3.152 -6.808 1.00 25.00 C ATOM 34 CG1 VAL A 3 6.124 2.987 -8.048 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.939 4.640 -6.534 1.00 25.00 C ATOM 0 HA VAL A 3 3.374 2.797 -7.866 1.00 25.00 H new ATOM 0 HB VAL A 3 5.751 2.731 -5.953 1.00 25.00 H new ATOM 0 HG11 VAL A 3 7.056 3.531 -7.895 1.00 25.00 H new ATOM 0 HG12 VAL A 3 6.341 1.930 -8.202 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.613 3.383 -8.925 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.882 5.172 -6.404 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.394 5.068 -7.376 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.340 4.736 -5.628 1.00 25.00 H new ATOM 45 N GLU A 4 4.416 0.204 -6.112 1.00 25.00 N ATOM 46 CA GLU A 4 4.677 -1.231 -6.155 1.00 25.00 C ATOM 47 C GLU A 4 3.449 -1.963 -6.693 1.00 25.00 C ATOM 48 O GLU A 4 3.571 -2.884 -7.490 1.00 25.00 O ATOM 49 CB GLU A 4 5.002 -1.713 -4.742 1.00 25.00 C ATOM 50 CG GLU A 4 5.481 -3.147 -4.628 1.00 25.00 C ATOM 51 CD GLU A 4 5.650 -3.567 -3.196 1.00 25.00 C ATOM 52 OE1 GLU A 4 5.306 -2.883 -2.253 1.00 25.00 O ATOM 53 OE2 GLU A 4 6.183 -4.727 -3.059 1.00 25.00 O ATOM 0 H GLU A 4 4.437 0.604 -5.174 1.00 25.00 H new ATOM 0 HA GLU A 4 5.520 -1.438 -6.814 1.00 25.00 H new ATOM 0 HB2 GLU A 4 5.767 -1.060 -4.323 1.00 25.00 H new ATOM 0 HB3 GLU A 4 4.111 -1.597 -4.125 1.00 25.00 H new ATOM 0 HG2 GLU A 4 4.767 -3.809 -5.119 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.430 -3.256 -5.153 1.00 25.00 H new ATOM 61 N GLN A 5 2.269 -1.523 -6.280 1.00 25.00 N ATOM 62 CA GLN A 5 1.018 -2.129 -6.732 1.00 25.00 C ATOM 63 C GLN A 5 0.825 -1.935 -8.236 1.00 25.00 C ATOM 64 O GLN A 5 0.404 -2.855 -8.920 1.00 25.00 O ATOM 65 CB GLN A 5 -0.163 -1.533 -5.958 1.00 25.00 C ATOM 66 CG GLN A 5 -0.206 -1.976 -4.492 1.00 25.00 C ATOM 67 CD GLN A 5 -0.954 -1.000 -3.604 1.00 25.00 C ATOM 68 OE1 GLN A 5 -0.360 -0.353 -2.748 1.00 25.00 O ATOM 69 NE2 GLN A 5 -2.243 -0.900 -3.789 1.00 25.00 N ATOM 0 H GLN A 5 2.148 -0.746 -5.630 1.00 25.00 H new ATOM 0 HA GLN A 5 1.065 -3.200 -6.537 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.106 -0.445 -6.001 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.093 -1.823 -6.446 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -0.680 -2.955 -4.427 1.00 25.00 H new ATOM 0 HG3 GLN A 5 0.813 -2.090 -4.122 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.699 -1.456 -4.512 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.794 -0.266 -3.210 1.00 25.00 H new ATOM 78 N CYS A 6 1.176 -0.771 -8.761 1.00 25.00 N ATOM 79 CA CYS A 6 1.056 -0.524 -10.200 1.00 25.00 C ATOM 80 C CYS A 6 2.218 -1.125 -10.986 1.00 25.00 C ATOM 81 O CYS A 6 2.150 -1.261 -12.202 1.00 25.00 O ATOM 82 CB CYS A 6 0.950 0.974 -10.478 1.00 25.00 C ATOM 83 SG CYS A 6 -0.459 1.770 -9.628 1.00 25.00 S ATOM 0 H CYS A 6 1.543 0.014 -8.223 1.00 25.00 H new ATOM 0 HA CYS A 6 0.144 -1.017 -10.536 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.875 1.460 -10.167 1.00 25.00 H new ATOM 0 HB3 CYS A 6 0.853 1.131 -11.552 1.00 25.00 H new ATOM 88 N CYS A 7 3.269 -1.523 -10.291 1.00 25.00 N ATOM 89 CA CYS A 7 4.383 -2.202 -10.936 1.00 25.00 C ATOM 90 C CYS A 7 4.072 -3.693 -11.088 1.00 25.00 C ATOM 91 O CYS A 7 4.304 -4.280 -12.136 1.00 25.00 O ATOM 92 CB CYS A 7 5.670 -2.029 -10.128 1.00 25.00 C ATOM 93 SG CYS A 7 6.688 -0.633 -10.701 1.00 25.00 S ATOM 0 H CYS A 7 3.376 -1.390 -9.285 1.00 25.00 H new ATOM 0 HA CYS A 7 4.527 -1.757 -11.921 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.416 -1.880 -9.079 1.00 25.00 H new ATOM 0 HB3 CYS A 7 6.255 -2.947 -10.187 1.00 25.00 H new ATOM 98 N THR A 8 3.554 -4.307 -10.029 1.00 25.00 N ATOM 99 CA THR A 8 3.269 -5.747 -10.042 1.00 25.00 C ATOM 100 C THR A 8 1.898 -6.054 -10.655 1.00 25.00 C ATOM 101 O THR A 8 1.653 -7.152 -11.147 1.00 25.00 O ATOM 102 CB THR A 8 3.376 -6.354 -8.608 1.00 25.00 C ATOM 103 OG1 THR A 8 3.427 -7.778 -8.693 1.00 25.00 O ATOM 104 CG2 THR A 8 2.194 -5.974 -7.724 1.00 25.00 C ATOM 0 H THR A 8 3.322 -3.838 -9.153 1.00 25.00 H new ATOM 0 HA THR A 8 4.024 -6.215 -10.673 1.00 25.00 H new ATOM 0 HB THR A 8 4.284 -5.950 -8.161 1.00 25.00 H new ATOM 0 HG1 THR A 8 3.496 -8.157 -7.792 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.318 -6.422 -6.738 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.146 -4.889 -7.626 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.271 -6.339 -8.174 1.00 25.00 H new ATOM 112 N SER A 9 1.002 -5.077 -10.659 1.00 25.00 N ATOM 113 CA SER A 9 -0.324 -5.262 -11.232 1.00 25.00 C ATOM 114 C SER A 9 -0.701 -4.041 -12.055 1.00 25.00 C ATOM 115 O SER A 9 0.118 -3.178 -12.264 1.00 25.00 O ATOM 116 CB SER A 9 -1.349 -5.541 -10.134 1.00 25.00 C ATOM 117 OG SER A 9 -1.014 -6.732 -9.446 1.00 25.00 O ATOM 0 H SER A 9 1.169 -4.148 -10.272 1.00 25.00 H new ATOM 0 HA SER A 9 -0.314 -6.128 -11.893 1.00 25.00 H new ATOM 0 HB2 SER A 9 -1.381 -4.705 -9.435 1.00 25.00 H new ATOM 0 HB3 SER A 9 -2.344 -5.631 -10.569 1.00 25.00 H new ATOM 0 HG SER A 9 -1.676 -6.901 -8.743 1.00 25.00 H new ATOM 123 N ILE A 10 -1.851 -4.082 -12.706 1.00 25.00 N ATOM 124 CA ILE A 10 -2.142 -3.135 -13.790 1.00 25.00 C ATOM 125 C ILE A 10 -2.409 -1.689 -13.352 1.00 25.00 C ATOM 126 O ILE A 10 -1.911 -0.773 -13.988 1.00 25.00 O ATOM 127 CB ILE A 10 -3.361 -3.649 -14.632 1.00 25.00 C ATOM 128 CG1 ILE A 10 -3.050 -5.033 -15.255 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.764 -2.631 -15.727 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.936 -5.046 -16.312 1.00 25.00 C ATOM 0 H ILE A 10 -2.597 -4.750 -12.512 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.227 -3.098 -14.381 1.00 25.00 H new ATOM 0 HB ILE A 10 -4.209 -3.758 -13.956 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.775 -5.719 -14.454 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.962 -5.421 -15.708 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -4.612 -3.020 -16.291 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.041 -1.686 -15.261 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.923 -2.470 -16.401 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.799 -6.062 -16.683 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.211 -4.391 -17.139 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -1.006 -4.694 -15.865 1.00 25.00 H new ATOM 142 N CYS A 11 -3.227 -1.507 -12.316 1.00 25.00 N ATOM 143 CA CYS A 11 -3.760 -0.185 -11.919 1.00 25.00 C ATOM 144 C CYS A 11 -4.604 0.439 -13.042 1.00 25.00 C ATOM 145 O CYS A 11 -4.094 1.044 -13.979 1.00 25.00 O ATOM 146 CB CYS A 11 -2.661 0.795 -11.480 1.00 25.00 C ATOM 147 SG CYS A 11 -1.999 0.452 -9.821 1.00 25.00 S ATOM 0 H CYS A 11 -3.546 -2.270 -11.719 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.398 -0.367 -11.054 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -1.845 0.760 -12.202 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.061 1.809 -11.500 1.00 25.00 H new ATOM 152 N SER A 12 -5.916 0.298 -12.926 1.00 25.00 N ATOM 153 CA SER A 12 -6.837 0.904 -13.884 1.00 25.00 C ATOM 154 C SER A 12 -6.754 2.418 -13.731 1.00 25.00 C ATOM 155 O SER A 12 -6.222 2.915 -12.743 1.00 25.00 O ATOM 156 CB SER A 12 -8.264 0.427 -13.612 1.00 25.00 C ATOM 157 OG SER A 12 -8.657 0.766 -12.291 1.00 25.00 O ATOM 0 H SER A 12 -6.369 -0.230 -12.180 1.00 25.00 H new ATOM 0 HA SER A 12 -6.567 0.614 -14.900 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.948 0.880 -14.329 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.326 -0.652 -13.751 1.00 25.00 H new ATOM 0 HG SER A 12 -9.573 0.456 -12.132 1.00 25.00 H new ATOM 163 N LEU A 13 -7.311 3.158 -14.680 1.00 25.00 N ATOM 164 CA LEU A 13 -7.267 4.620 -14.622 1.00 25.00 C ATOM 165 C LEU A 13 -7.864 5.157 -13.314 1.00 25.00 C ATOM 166 O LEU A 13 -7.367 6.114 -12.759 1.00 25.00 O ATOM 167 CB LEU A 13 -7.966 5.228 -15.849 1.00 25.00 C ATOM 168 CG LEU A 13 -9.489 5.050 -15.975 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.210 6.324 -15.554 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.862 4.695 -17.410 1.00 25.00 C ATOM 0 H LEU A 13 -7.795 2.778 -15.494 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.220 4.924 -14.639 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.753 6.297 -15.859 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.505 4.803 -16.741 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.796 4.238 -15.316 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.286 6.181 -15.649 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -9.965 6.555 -14.517 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -9.895 7.148 -16.194 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.942 4.572 -17.485 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.540 5.494 -18.078 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.370 3.765 -17.694 1.00 25.00 H new ATOM 182 N TYR A 14 -8.874 4.485 -12.782 1.00 25.00 N ATOM 183 CA TYR A 14 -9.501 4.899 -11.528 1.00 25.00 C ATOM 184 C TYR A 14 -8.543 4.774 -10.346 1.00 25.00 C ATOM 185 O TYR A 14 -8.509 5.615 -9.462 1.00 25.00 O ATOM 186 CB TYR A 14 -10.729 4.033 -11.279 1.00 25.00 C ATOM 187 CG TYR A 14 -11.580 3.874 -12.517 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.406 4.923 -12.969 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.552 2.672 -13.256 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.192 4.775 -14.145 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.330 2.527 -14.436 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.140 3.581 -14.868 1.00 25.00 C ATOM 193 OH TYR A 14 -13.886 3.437 -16.009 1.00 25.00 O ATOM 0 H TYR A 14 -9.281 3.647 -13.198 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.782 5.948 -11.618 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.413 3.050 -10.930 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.328 4.476 -10.484 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.442 5.850 -12.416 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.932 1.853 -12.921 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.827 5.583 -14.478 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.296 1.605 -14.998 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.733 2.547 -16.390 1.00 25.00 H new ATOM 203 N GLN A 15 -7.732 3.727 -10.360 1.00 25.00 N ATOM 204 CA GLN A 15 -6.726 3.521 -9.319 1.00 25.00 C ATOM 205 C GLN A 15 -5.653 4.593 -9.449 1.00 25.00 C ATOM 206 O GLN A 15 -5.165 5.130 -8.459 1.00 25.00 O ATOM 207 CB GLN A 15 -6.090 2.136 -9.467 1.00 25.00 C ATOM 208 CG GLN A 15 -7.061 0.983 -9.214 1.00 25.00 C ATOM 209 CD GLN A 15 -7.278 0.737 -7.736 1.00 25.00 C ATOM 210 OE1 GLN A 15 -6.360 0.374 -7.024 1.00 25.00 O ATOM 211 NE2 GLN A 15 -8.488 0.919 -7.274 1.00 25.00 N ATOM 0 H GLN A 15 -7.748 3.004 -11.080 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.200 3.586 -8.339 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.680 2.040 -10.472 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.254 2.054 -8.773 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -8.017 1.204 -9.689 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.676 0.076 -9.680 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.233 1.224 -7.901 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -8.687 0.756 -6.287 1.00 25.00 H new ATOM 220 N LEU A 16 -5.312 4.919 -10.685 1.00 25.00 N ATOM 221 CA LEU A 16 -4.306 5.937 -10.977 1.00 25.00 C ATOM 222 C LEU A 16 -4.752 7.342 -10.564 1.00 25.00 C ATOM 223 O LEU A 16 -3.926 8.144 -10.163 1.00 25.00 O ATOM 224 CB LEU A 16 -3.924 5.894 -12.458 1.00 25.00 C ATOM 225 CG LEU A 16 -3.155 4.625 -12.871 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.049 4.546 -14.377 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.750 4.590 -12.260 1.00 25.00 C ATOM 0 H LEU A 16 -5.721 4.489 -11.515 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.426 5.705 -10.377 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.831 5.968 -13.059 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.315 6.767 -12.691 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.713 3.768 -12.494 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.503 3.645 -14.657 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.048 4.514 -14.811 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.519 5.422 -14.751 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.239 3.680 -12.574 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.185 5.459 -12.598 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.826 4.606 -11.173 1.00 25.00 H new ATOM 239 N GLU A 17 -6.043 7.639 -10.630 1.00 25.00 N ATOM 240 CA GLU A 17 -6.552 8.954 -10.201 1.00 25.00 C ATOM 241 C GLU A 17 -6.160 9.288 -8.758 1.00 25.00 C ATOM 242 O GLU A 17 -5.961 10.445 -8.434 1.00 25.00 O ATOM 243 CB GLU A 17 -8.079 9.010 -10.321 1.00 25.00 C ATOM 244 CG GLU A 17 -8.579 9.133 -11.751 1.00 25.00 C ATOM 245 CD GLU A 17 -10.072 9.023 -11.851 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.633 8.138 -12.442 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.706 9.968 -11.231 1.00 25.00 O ATOM 0 H GLU A 17 -6.760 6.999 -10.972 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.096 9.691 -10.862 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.502 8.110 -9.874 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.449 9.857 -9.743 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.260 10.091 -12.162 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.119 8.355 -12.361 1.00 25.00 H new ATOM 255 N ASN A 18 -5.987 8.276 -7.913 1.00 25.00 N ATOM 256 CA ASN A 18 -5.585 8.495 -6.516 1.00 25.00 C ATOM 257 C ASN A 18 -4.238 9.220 -6.389 1.00 25.00 C ATOM 258 O ASN A 18 -3.996 9.905 -5.400 1.00 25.00 O ATOM 259 CB ASN A 18 -5.517 7.169 -5.755 1.00 25.00 C ATOM 260 CG ASN A 18 -6.877 6.567 -5.527 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.613 6.989 -4.659 1.00 25.00 O ATOM 262 ND2 ASN A 18 -7.210 5.572 -6.297 1.00 25.00 N ATOM 0 H ASN A 18 -6.117 7.296 -8.165 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.351 9.136 -6.079 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.900 6.465 -6.313 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -5.028 7.330 -4.794 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -8.117 5.119 -6.182 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.564 5.245 -7.016 1.00 25.00 H new ATOM 269 N TYR A 19 -3.362 9.062 -7.377 1.00 25.00 N ATOM 270 CA TYR A 19 -2.052 9.733 -7.370 1.00 25.00 C ATOM 271 C TYR A 19 -2.222 11.253 -7.438 1.00 25.00 C ATOM 272 O TYR A 19 -1.345 11.994 -7.020 1.00 25.00 O ATOM 273 CB TYR A 19 -1.229 9.295 -8.581 1.00 25.00 C ATOM 274 CG TYR A 19 -0.570 7.936 -8.465 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.294 6.748 -8.703 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.800 7.832 -8.152 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.657 5.483 -8.643 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.439 6.568 -8.091 1.00 25.00 C ATOM 279 CZ TYR A 19 0.705 5.408 -8.345 1.00 25.00 C ATOM 280 OH TYR A 19 1.338 4.194 -8.295 1.00 25.00 O ATOM 0 H TYR A 19 -3.529 8.477 -8.195 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.544 9.458 -6.446 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.878 9.291 -9.457 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.455 10.041 -8.761 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.348 6.803 -8.934 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.371 8.727 -7.956 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.223 4.582 -8.827 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.490 6.503 -7.849 1.00 25.00 H new ATOM 0 HH TYR A 19 0.767 3.510 -8.702 1.00 25.00 H new ATOM 290 N CYS A 20 -3.358 11.707 -7.952 1.00 25.00 N ATOM 291 CA CYS A 20 -3.680 13.126 -8.026 1.00 25.00 C ATOM 292 C CYS A 20 -5.060 13.347 -7.412 1.00 25.00 C ATOM 293 O CYS A 20 -5.849 14.172 -7.868 1.00 25.00 O ATOM 294 CB CYS A 20 -3.658 13.593 -9.482 1.00 25.00 C ATOM 295 SG CYS A 20 -4.733 12.658 -10.622 1.00 25.00 S ATOM 0 H CYS A 20 -4.084 11.099 -8.331 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.940 13.706 -7.474 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -3.950 14.643 -9.513 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -2.633 13.536 -9.848 1.00 25.00 H new ATOM 300 N ASN A 21 -5.350 12.564 -6.359 1.00 25.00 N ATOM 301 CA ASN A 21 -6.649 12.529 -5.649 1.00 25.00 C ATOM 302 C ASN A 21 -7.821 12.048 -6.522 1.00 25.00 C ATOM 303 O ASN A 21 -8.461 11.055 -6.252 1.00 25.00 O ATOM 304 CB ASN A 21 -6.952 13.850 -4.911 1.00 25.00 C ATOM 305 CG ASN A 21 -8.360 13.860 -4.381 1.00 25.00 C ATOM 306 OD1 ASN A 21 -9.292 14.331 -4.975 1.00 25.00 O ATOM 307 ND2 ASN A 21 -8.533 13.332 -3.179 1.00 25.00 N ATOM 308 OXT ASN A 21 -8.066 12.761 -7.586 1.00 25.00 O ATOM 0 H ASN A 21 -4.669 11.916 -5.963 1.00 25.00 H new ATOM 0 HA ASN A 21 -6.540 11.763 -4.881 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -6.249 13.981 -4.088 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -6.809 14.691 -5.589 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -9.460 13.324 -2.754 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -7.739 12.933 -2.678 1.00 25.00 H new ATOM 317 N PHE B 1 -8.092 3.507 -22.174 1.00 25.00 N ATOM 318 CA PHE B 1 -6.825 3.195 -21.455 1.00 25.00 C ATOM 319 C PHE B 1 -6.389 1.778 -21.773 1.00 25.00 C ATOM 320 O PHE B 1 -7.240 0.929 -21.970 1.00 25.00 O ATOM 321 CB PHE B 1 -7.041 3.357 -19.945 1.00 25.00 C ATOM 322 CG PHE B 1 -5.765 3.377 -19.150 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.029 4.573 -19.017 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.289 2.209 -18.527 1.00 25.00 C ATOM 325 CE1 PHE B 1 -3.822 4.599 -18.282 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.087 2.228 -17.777 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.353 3.424 -17.661 1.00 25.00 C ATOM 0 H1 PHE B 1 -8.764 3.952 -21.516 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.894 4.159 -22.960 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.504 2.629 -22.548 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.044 3.883 -21.779 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.587 4.283 -19.762 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.669 2.541 -19.587 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.391 5.478 -19.482 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.846 1.288 -18.621 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.260 5.517 -18.196 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.735 1.328 -17.296 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.432 3.441 -17.097 1.00 25.00 H new ATOM 339 N VAL B 2 -5.089 1.525 -21.866 1.00 25.00 N ATOM 340 CA VAL B 2 -4.581 0.196 -22.226 1.00 25.00 C ATOM 341 C VAL B 2 -3.935 -0.435 -21.002 1.00 25.00 C ATOM 342 O VAL B 2 -3.111 0.194 -20.341 1.00 25.00 O ATOM 343 CB VAL B 2 -3.524 0.287 -23.373 1.00 25.00 C ATOM 344 CG1 VAL B 2 -3.001 -1.109 -23.757 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.137 0.966 -24.611 1.00 25.00 C ATOM 0 H VAL B 2 -4.362 2.220 -21.698 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.416 -0.411 -22.575 1.00 25.00 H new ATOM 0 HB VAL B 2 -2.687 0.883 -23.009 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.267 -1.015 -24.557 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.534 -1.574 -22.889 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -3.831 -1.728 -24.097 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -3.390 1.023 -25.402 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -4.991 0.385 -24.959 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.465 1.972 -24.349 1.00 25.00 H new ATOM 355 N ASN B 3 -4.311 -1.667 -20.693 1.00 25.00 N ATOM 356 CA ASN B 3 -3.731 -2.379 -19.562 1.00 25.00 C ATOM 357 C ASN B 3 -2.275 -2.703 -19.803 1.00 25.00 C ATOM 358 O ASN B 3 -1.925 -3.387 -20.756 1.00 25.00 O ATOM 359 CB ASN B 3 -4.440 -3.709 -19.277 1.00 25.00 C ATOM 360 CG ASN B 3 -4.793 -4.482 -20.541 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.576 -4.029 -21.362 1.00 25.00 O ATOM 362 ND2 ASN B 3 -4.244 -5.657 -20.679 1.00 25.00 N ATOM 0 H ASN B 3 -5.015 -2.195 -21.209 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.848 -1.707 -18.712 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.800 -4.327 -18.647 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -5.351 -3.514 -18.711 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -4.464 -6.230 -21.493 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -3.594 -6.003 -19.973 1.00 25.00 H new ATOM 369 N GLN B 4 -1.444 -2.272 -18.876 1.00 25.00 N ATOM 370 CA GLN B 4 -0.038 -2.607 -18.871 1.00 25.00 C ATOM 371 C GLN B 4 0.396 -2.351 -17.446 1.00 25.00 C ATOM 372 O GLN B 4 -0.163 -1.492 -16.780 1.00 25.00 O ATOM 373 CB GLN B 4 0.739 -1.715 -19.857 1.00 25.00 C ATOM 374 CG GLN B 4 0.606 -0.216 -19.580 1.00 25.00 C ATOM 375 CD GLN B 4 1.171 0.636 -20.690 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.301 1.107 -20.621 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.383 0.856 -21.711 1.00 25.00 N ATOM 0 H GLN B 4 -1.729 -1.675 -18.100 1.00 25.00 H new ATOM 0 HA GLN B 4 0.152 -3.634 -19.184 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.794 -1.988 -19.824 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.389 -1.919 -20.869 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.446 0.031 -19.438 1.00 25.00 H new ATOM 0 HG3 GLN B 4 1.118 0.023 -18.648 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.551 0.446 -21.732 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.703 1.437 -22.486 1.00 25.00 H new ATOM 386 N HIS B 5 1.375 -3.096 -16.972 1.00 25.00 N ATOM 387 CA HIS B 5 1.994 -2.779 -15.683 1.00 25.00 C ATOM 388 C HIS B 5 2.808 -1.496 -15.870 1.00 25.00 C ATOM 389 O HIS B 5 3.303 -1.232 -16.968 1.00 25.00 O ATOM 390 CB HIS B 5 2.873 -3.932 -15.214 1.00 25.00 C ATOM 391 CG HIS B 5 2.103 -5.192 -14.965 1.00 25.00 C ATOM 392 ND1 HIS B 5 0.978 -5.246 -14.166 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.267 -6.459 -15.405 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.512 -6.491 -14.162 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.283 -7.233 -14.892 1.00 25.00 N ATOM 0 H HIS B 5 1.760 -3.914 -17.445 1.00 25.00 H new ATOM 0 HA HIS B 5 1.235 -2.630 -14.915 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.641 -4.124 -15.963 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.387 -3.640 -14.298 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.056 -6.799 -16.060 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -0.368 -6.829 -13.635 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.168 -8.234 -15.053 1.00 25.00 H new ATOM 404 N LEU B 6 2.881 -0.677 -14.834 1.00 25.00 N ATOM 405 CA LEU B 6 3.450 0.666 -14.939 1.00 25.00 C ATOM 406 C LEU B 6 4.524 0.962 -13.893 1.00 25.00 C ATOM 407 O LEU B 6 4.232 1.102 -12.709 1.00 25.00 O ATOM 408 CB LEU B 6 2.320 1.680 -14.760 1.00 25.00 C ATOM 409 CG LEU B 6 1.221 1.691 -15.830 1.00 25.00 C ATOM 410 CD1 LEU B 6 0.021 2.454 -15.311 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.726 2.320 -17.129 1.00 25.00 C ATOM 0 H LEU B 6 2.551 -0.918 -13.899 1.00 25.00 H new ATOM 0 HA LEU B 6 3.926 0.735 -15.917 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.850 1.497 -13.793 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.761 2.676 -14.717 1.00 25.00 H new ATOM 0 HG LEU B 6 0.933 0.662 -16.046 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.761 2.463 -16.070 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.355 1.971 -14.409 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.313 3.478 -15.080 1.00 25.00 H new ATOM 0 HD21 LEU B 6 0.927 2.315 -17.870 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.038 3.347 -16.939 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.574 1.747 -17.505 1.00 25.00 H new ATOM 423 N CYS B 7 5.757 1.129 -14.353 1.00 25.00 N ATOM 424 CA CYS B 7 6.870 1.508 -13.483 1.00 25.00 C ATOM 425 C CYS B 7 7.609 2.696 -14.089 1.00 25.00 C ATOM 426 O CYS B 7 7.569 2.897 -15.307 1.00 25.00 O ATOM 427 CB CYS B 7 7.859 0.347 -13.340 1.00 25.00 C ATOM 428 SG CYS B 7 7.159 -1.162 -12.605 1.00 25.00 S ATOM 0 H CYS B 7 6.016 1.007 -15.332 1.00 25.00 H new ATOM 0 HA CYS B 7 6.468 1.767 -12.504 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.258 0.104 -14.325 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.699 0.677 -12.729 1.00 25.00 H new ATOM 433 N GLY B 8 8.323 3.443 -13.257 1.00 25.00 N ATOM 434 CA GLY B 8 9.167 4.523 -13.748 1.00 25.00 C ATOM 435 C GLY B 8 8.435 5.531 -14.613 1.00 25.00 C ATOM 436 O GLY B 8 7.320 5.948 -14.306 1.00 25.00 O ATOM 0 H GLY B 8 8.335 3.322 -12.244 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.608 5.042 -12.897 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.989 4.096 -14.322 1.00 25.00 H new ATOM 440 N SER B 9 9.058 5.897 -15.724 1.00 25.00 N ATOM 441 CA SER B 9 8.491 6.869 -16.650 1.00 25.00 C ATOM 442 C SER B 9 7.133 6.455 -17.214 1.00 25.00 C ATOM 443 O SER B 9 6.296 7.300 -17.489 1.00 25.00 O ATOM 444 CB SER B 9 9.475 7.085 -17.795 1.00 25.00 C ATOM 445 OG SER B 9 10.775 6.698 -17.375 1.00 25.00 O ATOM 0 H SER B 9 9.967 5.531 -16.009 1.00 25.00 H new ATOM 0 HA SER B 9 8.323 7.789 -16.090 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.173 6.502 -18.665 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.475 8.132 -18.098 1.00 25.00 H new ATOM 0 HG SER B 9 11.410 6.834 -18.109 1.00 25.00 H new ATOM 451 N HIS B 10 6.889 5.157 -17.359 1.00 25.00 N ATOM 452 CA HIS B 10 5.595 4.698 -17.876 1.00 25.00 C ATOM 453 C HIS B 10 4.476 5.090 -16.923 1.00 25.00 C ATOM 454 O HIS B 10 3.392 5.449 -17.358 1.00 25.00 O ATOM 455 CB HIS B 10 5.581 3.176 -18.075 1.00 25.00 C ATOM 456 CG HIS B 10 5.864 2.751 -19.482 1.00 25.00 C ATOM 457 ND1 HIS B 10 4.896 2.211 -20.335 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.004 2.761 -20.221 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.458 1.935 -21.503 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.724 2.260 -21.456 1.00 25.00 N ATOM 0 H HIS B 10 7.551 4.415 -17.133 1.00 25.00 H new ATOM 0 HA HIS B 10 5.439 5.177 -18.843 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.320 2.725 -17.413 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.607 2.788 -17.777 1.00 25.00 H new ATOM 0 HD1 HIS B 10 3.917 2.055 -20.097 1.00 25.00 H new ATOM 0 HD2 HIS B 10 7.970 3.108 -19.885 1.00 25.00 H new ATOM 0 HE1 HIS B 10 4.952 1.510 -22.357 1.00 25.00 H new ATOM 469 N LEU B 11 4.744 5.031 -15.628 1.00 25.00 N ATOM 470 CA LEU B 11 3.727 5.350 -14.629 1.00 25.00 C ATOM 471 C LEU B 11 3.342 6.824 -14.675 1.00 25.00 C ATOM 472 O LEU B 11 2.165 7.152 -14.667 1.00 25.00 O ATOM 473 CB LEU B 11 4.231 4.972 -13.230 1.00 25.00 C ATOM 474 CG LEU B 11 3.270 5.180 -12.045 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.951 4.438 -12.207 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.965 4.693 -10.781 1.00 25.00 C ATOM 0 H LEU B 11 5.651 4.767 -15.242 1.00 25.00 H new ATOM 0 HA LEU B 11 2.834 4.769 -14.858 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.518 3.921 -13.249 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.136 5.546 -13.033 1.00 25.00 H new ATOM 0 HG LEU B 11 3.029 6.242 -11.993 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.319 4.626 -11.339 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.445 4.788 -13.107 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.143 3.368 -12.291 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.303 4.830 -9.926 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.210 3.636 -10.885 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.881 5.264 -10.626 1.00 25.00 H new ATOM 488 N VAL B 12 4.318 7.717 -14.754 1.00 25.00 N ATOM 489 CA VAL B 12 3.997 9.146 -14.775 1.00 25.00 C ATOM 490 C VAL B 12 3.403 9.566 -16.122 1.00 25.00 C ATOM 491 O VAL B 12 2.564 10.449 -16.174 1.00 25.00 O ATOM 492 CB VAL B 12 5.218 10.037 -14.386 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.680 9.697 -12.957 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.384 9.865 -15.359 1.00 25.00 C ATOM 0 H VAL B 12 5.312 7.493 -14.804 1.00 25.00 H new ATOM 0 HA VAL B 12 3.237 9.308 -14.011 1.00 25.00 H new ATOM 0 HB VAL B 12 4.895 11.077 -14.434 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.532 10.322 -12.692 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.864 9.880 -12.258 1.00 25.00 H new ATOM 0 HG13 VAL B 12 5.971 8.648 -12.909 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.212 10.503 -15.051 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.708 8.824 -15.358 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.064 10.145 -16.363 1.00 25.00 H new ATOM 504 N GLU B 13 3.767 8.889 -17.204 1.00 25.00 N ATOM 505 CA GLU B 13 3.153 9.179 -18.503 1.00 25.00 C ATOM 506 C GLU B 13 1.701 8.719 -18.518 1.00 25.00 C ATOM 507 O GLU B 13 0.845 9.361 -19.114 1.00 25.00 O ATOM 508 CB GLU B 13 3.939 8.527 -19.641 1.00 25.00 C ATOM 509 CG GLU B 13 5.253 9.252 -19.943 1.00 25.00 C ATOM 510 CD GLU B 13 5.041 10.694 -20.311 1.00 25.00 C ATOM 511 OE1 GLU B 13 4.335 11.055 -21.199 1.00 25.00 O ATOM 512 OE2 GLU B 13 5.677 11.517 -19.553 1.00 25.00 O ATOM 0 H GLU B 13 4.469 8.149 -17.215 1.00 25.00 H new ATOM 0 HA GLU B 13 3.177 10.258 -18.657 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.152 7.490 -19.382 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.323 8.511 -20.540 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.905 9.194 -19.071 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.766 8.743 -20.759 1.00 25.00 H new ATOM 520 N ALA B 14 1.402 7.644 -17.804 1.00 25.00 N ATOM 521 CA ALA B 14 0.022 7.206 -17.669 1.00 25.00 C ATOM 522 C ALA B 14 -0.750 8.259 -16.871 1.00 25.00 C ATOM 523 O ALA B 14 -1.875 8.588 -17.207 1.00 25.00 O ATOM 524 CB ALA B 14 -0.041 5.853 -16.976 1.00 25.00 C ATOM 0 H ALA B 14 2.086 7.066 -17.316 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.428 7.094 -18.656 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.081 5.540 -16.883 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.508 5.117 -17.564 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.404 5.931 -15.984 1.00 25.00 H new ATOM 530 N LEU B 15 -0.128 8.799 -15.832 1.00 25.00 N ATOM 531 CA LEU B 15 -0.772 9.818 -15.003 1.00 25.00 C ATOM 532 C LEU B 15 -1.077 11.097 -15.775 1.00 25.00 C ATOM 533 O LEU B 15 -2.118 11.708 -15.544 1.00 25.00 O ATOM 534 CB LEU B 15 0.092 10.148 -13.780 1.00 25.00 C ATOM 535 CG LEU B 15 0.136 9.076 -12.679 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.152 9.436 -11.600 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.232 8.911 -12.067 1.00 25.00 C ATOM 0 H LEU B 15 0.818 8.552 -15.541 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.722 9.395 -14.677 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.111 10.335 -14.119 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.273 11.077 -13.341 1.00 25.00 H new ATOM 0 HG LEU B 15 0.444 8.134 -13.133 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.161 8.660 -10.835 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.143 9.517 -12.046 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.879 10.389 -11.147 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.193 8.150 -11.288 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.553 9.858 -11.633 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.941 8.606 -12.837 1.00 25.00 H new ATOM 549 N TYR B 16 -0.232 11.459 -16.733 1.00 25.00 N ATOM 550 CA TYR B 16 -0.510 12.623 -17.588 1.00 25.00 C ATOM 551 C TYR B 16 -1.832 12.420 -18.314 1.00 25.00 C ATOM 552 O TYR B 16 -2.647 13.328 -18.405 1.00 25.00 O ATOM 553 CB TYR B 16 0.591 12.828 -18.641 1.00 25.00 C ATOM 554 CG TYR B 16 1.748 13.687 -18.176 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.605 15.085 -18.060 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.999 13.113 -17.860 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.689 15.894 -17.620 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.082 13.920 -17.423 1.00 25.00 C ATOM 559 CZ TYR B 16 3.914 15.300 -17.302 1.00 25.00 C ATOM 560 OH TYR B 16 4.961 16.070 -16.869 1.00 25.00 O ATOM 0 H TYR B 16 0.642 10.976 -16.941 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.551 13.501 -16.944 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.976 11.853 -18.942 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.149 13.283 -19.527 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.661 15.547 -18.308 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.134 12.045 -17.952 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.566 16.963 -17.532 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.033 13.467 -17.185 1.00 25.00 H new ATOM 0 HH TYR B 16 5.736 15.498 -16.691 1.00 25.00 H new ATOM 570 N LEU B 17 -2.048 11.221 -18.834 1.00 25.00 N ATOM 571 CA LEU B 17 -3.283 10.922 -19.555 1.00 25.00 C ATOM 572 C LEU B 17 -4.496 10.815 -18.637 1.00 25.00 C ATOM 573 O LEU B 17 -5.580 11.268 -18.979 1.00 25.00 O ATOM 574 CB LEU B 17 -3.144 9.603 -20.312 1.00 25.00 C ATOM 575 CG LEU B 17 -2.052 9.533 -21.392 1.00 25.00 C ATOM 576 CD1 LEU B 17 -1.924 8.092 -21.889 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.363 10.461 -22.571 1.00 25.00 C ATOM 0 H LEU B 17 -1.392 10.443 -18.773 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.444 11.755 -20.240 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -2.954 8.813 -19.585 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.101 9.379 -20.783 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.113 9.862 -20.948 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.150 8.039 -22.655 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.655 7.442 -21.056 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -2.875 7.767 -22.311 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.569 10.384 -23.314 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.312 10.170 -23.022 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.430 11.490 -22.217 1.00 25.00 H new ATOM 589 N VAL B 18 -4.323 10.159 -17.499 1.00 25.00 N ATOM 590 CA VAL B 18 -5.439 9.888 -16.590 1.00 25.00 C ATOM 591 C VAL B 18 -5.923 11.149 -15.902 1.00 25.00 C ATOM 592 O VAL B 18 -7.124 11.413 -15.847 1.00 25.00 O ATOM 593 CB VAL B 18 -5.028 8.845 -15.512 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.100 8.701 -14.432 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.790 7.494 -16.170 1.00 25.00 C ATOM 0 H VAL B 18 -3.423 9.803 -17.179 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.253 9.489 -17.196 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.112 9.198 -15.038 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.778 7.964 -13.696 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.253 9.662 -13.941 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.034 8.374 -14.888 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.502 6.766 -15.412 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.704 7.163 -16.663 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -3.993 7.584 -16.908 1.00 25.00 H new ATOM 605 N CYS B 19 -5.003 11.931 -15.365 1.00 25.00 N ATOM 606 CA CYS B 19 -5.398 13.140 -14.652 1.00 25.00 C ATOM 607 C CYS B 19 -5.603 14.284 -15.645 1.00 25.00 C ATOM 608 O CYS B 19 -6.263 15.279 -15.339 1.00 25.00 O ATOM 609 CB CYS B 19 -4.391 13.500 -13.559 1.00 25.00 C ATOM 610 SG CYS B 19 -5.238 14.035 -12.031 1.00 25.00 S ATOM 0 H CYS B 19 -3.998 11.760 -15.405 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.346 12.956 -14.147 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.759 12.638 -13.345 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -3.736 14.296 -13.912 1.00 25.00 H new ATOM 615 N GLY B 20 -5.125 14.101 -16.869 1.00 25.00 N ATOM 616 CA GLY B 20 -5.387 15.060 -17.927 1.00 25.00 C ATOM 617 C GLY B 20 -4.739 16.416 -17.738 1.00 25.00 C ATOM 618 O GLY B 20 -3.666 16.554 -17.158 1.00 25.00 O ATOM 0 H GLY B 20 -4.557 13.301 -17.150 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -5.043 14.639 -18.872 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.465 15.198 -18.013 1.00 25.00 H new ATOM 622 N GLU B 21 -5.424 17.436 -18.236 1.00 25.00 N ATOM 623 CA GLU B 21 -4.932 18.816 -18.231 1.00 25.00 C ATOM 624 C GLU B 21 -4.753 19.400 -16.829 1.00 25.00 C ATOM 625 O GLU B 21 -4.091 20.413 -16.658 1.00 25.00 O ATOM 626 CB GLU B 21 -5.900 19.722 -19.010 1.00 25.00 C ATOM 627 CG GLU B 21 -6.183 19.276 -20.457 1.00 25.00 C ATOM 628 CD GLU B 21 -7.400 18.390 -20.571 1.00 25.00 C ATOM 629 OE1 GLU B 21 -7.828 17.712 -19.663 1.00 25.00 O ATOM 630 OE2 GLU B 21 -7.956 18.428 -21.737 1.00 25.00 O ATOM 0 H GLU B 21 -6.346 17.333 -18.660 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.950 18.782 -18.702 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -6.845 19.770 -18.469 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -5.492 20.733 -19.030 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -6.322 20.157 -21.083 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.314 18.743 -20.844 1.00 25.00 H new ATOM 638 N ARG B 22 -5.352 18.762 -15.831 1.00 25.00 N ATOM 639 CA ARG B 22 -5.239 19.201 -14.443 1.00 25.00 C ATOM 640 C ARG B 22 -3.823 18.987 -13.921 1.00 25.00 C ATOM 641 O ARG B 22 -3.411 19.621 -12.960 1.00 25.00 O ATOM 642 CB ARG B 22 -6.209 18.400 -13.567 1.00 25.00 C ATOM 643 CG ARG B 22 -7.674 18.866 -13.619 1.00 25.00 C ATOM 644 CD ARG B 22 -8.397 18.647 -14.960 1.00 25.00 C ATOM 645 NE ARG B 22 -8.364 17.245 -15.406 1.00 25.00 N ATOM 646 CZ ARG B 22 -9.026 16.757 -16.450 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.804 17.500 -17.196 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.893 15.496 -16.750 1.00 25.00 N ATOM 0 H ARG B 22 -5.927 17.930 -15.958 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.480 20.263 -14.403 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.166 17.353 -13.868 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -5.865 18.448 -12.534 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -8.229 18.346 -12.839 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.707 19.929 -13.379 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -9.434 18.968 -14.865 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -7.937 19.276 -15.722 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.787 16.596 -14.871 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.919 18.491 -16.984 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.295 17.088 -17.989 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.288 14.899 -16.187 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.394 15.106 -17.548 1.00 25.00 H new ATOM 662 N GLY B 23 -3.094 18.076 -14.550 1.00 25.00 N ATOM 663 CA GLY B 23 -1.767 17.732 -14.079 1.00 25.00 C ATOM 664 C GLY B 23 -1.885 16.777 -12.911 1.00 25.00 C ATOM 665 O GLY B 23 -2.978 16.338 -12.573 1.00 25.00 O ATOM 0 H GLY B 23 -3.399 17.568 -15.380 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.191 17.273 -14.882 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.231 18.632 -13.776 1.00 25.00 H new ATOM 669 N PHE B 24 -0.759 16.427 -12.313 1.00 25.00 N ATOM 670 CA PHE B 24 -0.722 15.493 -11.195 1.00 25.00 C ATOM 671 C PHE B 24 0.587 15.764 -10.482 1.00 25.00 C ATOM 672 O PHE B 24 1.409 16.529 -10.987 1.00 25.00 O ATOM 673 CB PHE B 24 -0.764 14.043 -11.695 1.00 25.00 C ATOM 674 CG PHE B 24 0.425 13.654 -12.508 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.487 13.965 -13.871 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.496 12.971 -11.912 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.612 13.617 -14.631 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.626 12.607 -12.665 1.00 25.00 C ATOM 679 CZ PHE B 24 2.687 12.939 -14.033 1.00 25.00 C ATOM 0 H PHE B 24 0.157 16.781 -12.587 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.580 15.625 -10.536 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.841 13.374 -10.838 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.664 13.900 -12.293 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.339 14.478 -14.341 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.452 12.722 -10.862 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.652 13.871 -15.680 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.442 12.076 -12.198 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.555 12.674 -14.618 1.00 25.00 H new ATOM 689 N PHE B 25 0.810 15.110 -9.354 1.00 25.00 N ATOM 690 CA PHE B 25 2.073 15.226 -8.644 1.00 25.00 C ATOM 691 C PHE B 25 2.604 13.820 -8.430 1.00 25.00 C ATOM 692 O PHE B 25 1.854 12.847 -8.487 1.00 25.00 O ATOM 693 CB PHE B 25 1.895 15.957 -7.306 1.00 25.00 C ATOM 694 CG PHE B 25 1.025 15.221 -6.318 1.00 25.00 C ATOM 695 CD1 PHE B 25 1.596 14.306 -5.411 1.00 25.00 C ATOM 696 CD2 PHE B 25 -0.364 15.455 -6.271 1.00 25.00 C ATOM 697 CE1 PHE B 25 0.789 13.618 -4.472 1.00 25.00 C ATOM 698 CE2 PHE B 25 -1.182 14.772 -5.335 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.600 13.852 -4.434 1.00 25.00 C ATOM 0 H PHE B 25 0.131 14.492 -8.910 1.00 25.00 H new ATOM 0 HA PHE B 25 2.780 15.816 -9.227 1.00 25.00 H new ATOM 0 HB2 PHE B 25 2.876 16.121 -6.860 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.462 16.939 -7.495 1.00 25.00 H new ATOM 0 HD1 PHE B 25 2.661 14.127 -5.432 1.00 25.00 H new ATOM 0 HD2 PHE B 25 -0.810 16.162 -6.955 1.00 25.00 H new ATOM 0 HE1 PHE B 25 1.238 12.915 -3.786 1.00 25.00 H new ATOM 0 HE2 PHE B 25 -2.246 14.954 -5.311 1.00 25.00 H new ATOM 0 HZ PHE B 25 -1.218 13.330 -3.718 1.00 25.00 H new ATOM 709 N TYR B 26 3.900 13.709 -8.206 1.00 25.00 N ATOM 710 CA TYR B 26 4.532 12.420 -7.986 1.00 25.00 C ATOM 711 C TYR B 26 5.686 12.685 -7.043 1.00 25.00 C ATOM 712 O TYR B 26 6.292 13.747 -7.100 1.00 25.00 O ATOM 713 CB TYR B 26 5.025 11.838 -9.315 1.00 25.00 C ATOM 714 CG TYR B 26 5.480 10.401 -9.208 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.538 9.351 -9.185 1.00 25.00 C ATOM 716 CD2 TYR B 26 6.849 10.077 -9.130 1.00 25.00 C ATOM 717 CE1 TYR B 26 4.959 7.997 -9.083 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.273 8.724 -9.029 1.00 25.00 C ATOM 719 CZ TYR B 26 6.324 7.701 -9.007 1.00 25.00 C ATOM 720 OH TYR B 26 6.734 6.395 -8.920 1.00 25.00 O ATOM 0 H TYR B 26 4.540 14.502 -8.171 1.00 25.00 H new ATOM 0 HA TYR B 26 3.840 11.692 -7.564 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.224 11.904 -10.052 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.850 12.446 -9.686 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.484 9.579 -9.246 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.586 10.867 -9.147 1.00 25.00 H new ATOM 0 HE1 TYR B 26 4.229 7.201 -9.064 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.325 8.489 -8.970 1.00 25.00 H new ATOM 0 HH TYR B 26 7.712 6.362 -8.876 1.00 25.00 H new