USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 295 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 1 GLY N :NH3+ -103:sc= 0.129 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.0023) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.414 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0279 USER MOD Single : A 12 SER OG : rot -150:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.0114 F(o=-1.5,f=-0.011) USER MOD Single : A 18 ASN : amide:sc= -1.47 K(o=-1.5,f=-4.5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : B 5 HIS : no HE2:sc= -10.3! C(o=-10!,f=-9.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.567 X(o=-0.57,f=-0.89) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.693 -8.104 -8.176 1.00 0.00 N ATOM 2 CA GLY A 1 -0.731 -6.666 -7.785 1.00 0.00 C ATOM 3 C GLY A 1 0.697 -6.135 -7.651 1.00 0.00 C ATOM 4 O GLY A 1 1.653 -6.885 -7.668 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.911 -8.194 -9.189 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.255 -8.489 -7.990 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.396 -8.633 -7.622 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.276 -6.089 -8.532 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.264 -6.549 -6.841 1.00 0.00 H new ATOM 10 N ILE A 2 0.851 -4.846 -7.517 1.00 0.00 N ATOM 11 CA ILE A 2 2.218 -4.270 -7.382 1.00 0.00 C ATOM 12 C ILE A 2 2.886 -4.834 -6.127 1.00 0.00 C ATOM 13 O ILE A 2 4.089 -4.992 -6.072 1.00 0.00 O ATOM 14 CB ILE A 2 2.125 -2.746 -7.275 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.178 -2.367 -6.132 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.588 -2.176 -8.589 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.397 -0.901 -5.756 1.00 0.00 C ATOM 0 H ILE A 2 0.090 -4.168 -7.495 1.00 0.00 H new ATOM 0 HA ILE A 2 2.811 -4.533 -8.258 1.00 0.00 H new ATOM 0 HB ILE A 2 3.115 -2.336 -7.076 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.143 -2.526 -6.435 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.359 -3.006 -5.268 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.521 -1.091 -8.514 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.261 -2.443 -9.404 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.598 -2.588 -8.787 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.724 -0.629 -4.943 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.429 -0.758 -5.436 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.194 -0.269 -6.621 1.00 0.00 H new ATOM 29 N VAL A 3 2.116 -5.145 -5.123 1.00 0.00 N ATOM 30 CA VAL A 3 2.696 -5.700 -3.878 1.00 0.00 C ATOM 31 C VAL A 3 3.439 -6.999 -4.203 1.00 0.00 C ATOM 32 O VAL A 3 4.524 -7.244 -3.714 1.00 0.00 O ATOM 33 CB VAL A 3 1.551 -5.963 -2.895 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.961 -7.024 -1.881 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.205 -4.666 -2.161 1.00 0.00 C ATOM 0 H VAL A 3 1.102 -5.036 -5.115 1.00 0.00 H new ATOM 0 HA VAL A 3 3.404 -5.001 -3.433 1.00 0.00 H new ATOM 0 HB VAL A 3 0.682 -6.318 -3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.139 -7.202 -1.188 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.204 -7.950 -2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.834 -6.680 -1.327 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.390 -4.850 -1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.080 -4.312 -1.615 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.898 -3.910 -2.884 1.00 0.00 H new ATOM 45 N GLU A 4 2.863 -7.829 -5.023 1.00 0.00 N ATOM 46 CA GLU A 4 3.535 -9.109 -5.379 1.00 0.00 C ATOM 47 C GLU A 4 4.885 -8.809 -6.031 1.00 0.00 C ATOM 48 O GLU A 4 5.881 -9.444 -5.745 1.00 0.00 O ATOM 49 CB GLU A 4 2.656 -9.891 -6.357 1.00 0.00 C ATOM 50 CG GLU A 4 3.049 -11.370 -6.327 1.00 0.00 C ATOM 51 CD GLU A 4 4.071 -11.649 -7.430 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.625 -10.695 -7.953 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.283 -12.811 -7.734 1.00 0.00 O ATOM 0 H GLU A 4 1.955 -7.678 -5.463 1.00 0.00 H new ATOM 0 HA GLU A 4 3.691 -9.703 -4.478 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.606 -9.777 -6.089 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.773 -9.493 -7.365 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.469 -11.626 -5.354 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.167 -11.995 -6.468 1.00 0.00 H new ATOM 60 N GLN A 5 4.923 -7.847 -6.908 1.00 0.00 N ATOM 61 CA GLN A 5 6.204 -7.500 -7.585 1.00 0.00 C ATOM 62 C GLN A 5 7.044 -6.600 -6.677 1.00 0.00 C ATOM 63 O GLN A 5 8.242 -6.765 -6.558 1.00 0.00 O ATOM 64 CB GLN A 5 5.905 -6.767 -8.894 1.00 0.00 C ATOM 65 CG GLN A 5 6.729 -7.383 -10.025 1.00 0.00 C ATOM 66 CD GLN A 5 7.240 -6.274 -10.946 1.00 0.00 C ATOM 67 OE1 GLN A 5 8.378 -6.297 -11.371 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.441 -5.295 -11.274 1.00 0.00 N ATOM 0 H GLN A 5 4.120 -7.283 -7.187 1.00 0.00 H new ATOM 0 HA GLN A 5 6.759 -8.414 -7.796 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.842 -6.835 -9.126 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.142 -5.708 -8.792 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.568 -7.944 -9.614 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.120 -8.088 -10.591 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.486 -5.275 -10.917 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.772 -4.550 -11.887 1.00 0.00 H new ATOM 77 N CYS A 6 6.426 -5.644 -6.043 1.00 0.00 N ATOM 78 CA CYS A 6 7.188 -4.725 -5.148 1.00 0.00 C ATOM 79 C CYS A 6 7.431 -5.400 -3.794 1.00 0.00 C ATOM 80 O CYS A 6 7.936 -4.793 -2.871 1.00 0.00 O ATOM 81 CB CYS A 6 6.389 -3.435 -4.939 1.00 0.00 C ATOM 82 SG CYS A 6 6.944 -2.173 -6.116 1.00 0.00 S ATOM 0 H CYS A 6 5.425 -5.458 -6.105 1.00 0.00 H new ATOM 0 HA CYS A 6 8.147 -4.490 -5.609 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.325 -3.629 -5.074 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.520 -3.076 -3.918 1.00 0.00 H new ATOM 87 N CYS A 7 7.079 -6.650 -3.663 1.00 0.00 N ATOM 88 CA CYS A 7 7.299 -7.346 -2.362 1.00 0.00 C ATOM 89 C CYS A 7 8.791 -7.322 -2.016 1.00 0.00 C ATOM 90 O CYS A 7 9.517 -6.439 -2.427 1.00 0.00 O ATOM 91 CB CYS A 7 6.812 -8.793 -2.461 1.00 0.00 C ATOM 92 SG CYS A 7 5.672 -9.131 -1.094 1.00 0.00 S ATOM 0 H CYS A 7 6.651 -7.217 -4.395 1.00 0.00 H new ATOM 0 HA CYS A 7 6.739 -6.835 -1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.313 -8.957 -3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.659 -9.478 -2.422 1.00 0.00 H new ATOM 97 N THR A 8 9.255 -8.275 -1.254 1.00 0.00 N ATOM 98 CA THR A 8 10.696 -8.287 -0.877 1.00 0.00 C ATOM 99 C THR A 8 10.951 -7.146 0.109 1.00 0.00 C ATOM 100 O THR A 8 10.108 -6.823 0.922 1.00 0.00 O ATOM 101 CB THR A 8 11.554 -8.089 -2.129 1.00 0.00 C ATOM 102 OG1 THR A 8 10.900 -8.675 -3.247 1.00 0.00 O ATOM 103 CG2 THR A 8 12.917 -8.753 -1.927 1.00 0.00 C ATOM 0 H THR A 8 8.700 -9.043 -0.877 1.00 0.00 H new ATOM 0 HA THR A 8 10.955 -9.241 -0.417 1.00 0.00 H new ATOM 0 HB THR A 8 11.695 -7.023 -2.308 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.447 -8.548 -4.050 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.527 -8.611 -2.819 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.418 -8.303 -1.070 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.779 -9.819 -1.747 1.00 0.00 H new ATOM 111 N SER A 9 12.094 -6.522 0.043 1.00 0.00 N ATOM 112 CA SER A 9 12.370 -5.397 0.978 1.00 0.00 C ATOM 113 C SER A 9 11.360 -4.276 0.705 1.00 0.00 C ATOM 114 O SER A 9 10.167 -4.506 0.692 1.00 0.00 O ATOM 115 CB SER A 9 13.797 -4.892 0.766 1.00 0.00 C ATOM 116 OG SER A 9 13.983 -4.572 -0.606 1.00 0.00 O ATOM 0 H SER A 9 12.844 -6.740 -0.613 1.00 0.00 H new ATOM 0 HA SER A 9 12.272 -5.731 2.011 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.980 -4.013 1.384 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.514 -5.653 1.074 1.00 0.00 H new ATOM 0 HG SER A 9 14.897 -4.246 -0.745 1.00 0.00 H new ATOM 122 N ILE A 10 11.807 -3.067 0.480 1.00 0.00 N ATOM 123 CA ILE A 10 10.840 -1.967 0.206 1.00 0.00 C ATOM 124 C ILE A 10 10.919 -1.601 -1.275 1.00 0.00 C ATOM 125 O ILE A 10 11.919 -1.100 -1.752 1.00 0.00 O ATOM 126 CB ILE A 10 11.177 -0.745 1.089 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.811 0.570 0.377 1.00 0.00 C ATOM 128 CG2 ILE A 10 12.674 -0.737 1.406 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.293 0.672 0.199 1.00 0.00 C ATOM 0 H ILE A 10 12.791 -2.797 0.474 1.00 0.00 H new ATOM 0 HA ILE A 10 9.826 -2.290 0.442 1.00 0.00 H new ATOM 0 HB ILE A 10 10.596 -0.821 2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.174 1.419 0.956 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.302 0.614 -0.595 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.909 0.126 2.029 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.938 -1.651 1.938 1.00 0.00 H new ATOM 0 HG23 ILE A 10 13.242 -0.680 0.478 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.048 1.606 -0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.940 -0.167 -0.400 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.810 0.650 1.176 1.00 0.00 H new ATOM 141 N CYS A 11 9.867 -1.840 -2.004 1.00 0.00 N ATOM 142 CA CYS A 11 9.877 -1.499 -3.448 1.00 0.00 C ATOM 143 C CYS A 11 9.030 -0.247 -3.659 1.00 0.00 C ATOM 144 O CYS A 11 7.852 -0.230 -3.363 1.00 0.00 O ATOM 145 CB CYS A 11 9.286 -2.664 -4.245 1.00 0.00 C ATOM 146 SG CYS A 11 8.960 -2.144 -5.948 1.00 0.00 S ATOM 0 H CYS A 11 9.002 -2.257 -1.661 1.00 0.00 H new ATOM 0 HA CYS A 11 10.897 -1.315 -3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.977 -3.507 -4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.363 -3.005 -3.777 1.00 0.00 H new ATOM 151 N SER A 12 9.631 0.790 -4.178 1.00 0.00 N ATOM 152 CA SER A 12 8.902 2.060 -4.431 1.00 0.00 C ATOM 153 C SER A 12 7.776 2.261 -3.415 1.00 0.00 C ATOM 154 O SER A 12 6.615 2.112 -3.736 1.00 0.00 O ATOM 155 CB SER A 12 8.312 2.029 -5.840 1.00 0.00 C ATOM 156 OG SER A 12 9.359 2.178 -6.790 1.00 0.00 O ATOM 0 H SER A 12 10.616 0.807 -4.441 1.00 0.00 H new ATOM 0 HA SER A 12 9.605 2.887 -4.333 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.786 1.089 -6.006 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.581 2.829 -5.959 1.00 0.00 H new ATOM 0 HG SER A 12 9.013 2.623 -7.592 1.00 0.00 H new ATOM 162 N LEU A 13 8.090 2.628 -2.201 1.00 0.00 N ATOM 163 CA LEU A 13 7.000 2.867 -1.220 1.00 0.00 C ATOM 164 C LEU A 13 6.069 3.871 -1.868 1.00 0.00 C ATOM 165 O LEU A 13 4.869 3.857 -1.677 1.00 0.00 O ATOM 166 CB LEU A 13 7.574 3.440 0.079 1.00 0.00 C ATOM 167 CG LEU A 13 6.485 3.466 1.153 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.867 2.518 2.291 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.347 4.889 1.701 1.00 0.00 C ATOM 0 H LEU A 13 9.038 2.770 -1.853 1.00 0.00 H new ATOM 0 HA LEU A 13 6.479 1.943 -0.967 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.416 2.834 0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.954 4.447 -0.092 1.00 0.00 H new ATOM 0 HG LEU A 13 5.537 3.148 0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.091 2.537 3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.969 1.505 1.902 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.814 2.836 2.727 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.571 4.910 2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.295 5.205 2.136 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.076 5.566 0.891 1.00 0.00 H new ATOM 181 N TYR A 14 6.628 4.718 -2.681 1.00 0.00 N ATOM 182 CA TYR A 14 5.798 5.708 -3.408 1.00 0.00 C ATOM 183 C TYR A 14 4.869 4.928 -4.335 1.00 0.00 C ATOM 184 O TYR A 14 3.737 5.306 -4.563 1.00 0.00 O ATOM 185 CB TYR A 14 6.696 6.633 -4.233 1.00 0.00 C ATOM 186 CG TYR A 14 7.074 7.840 -3.409 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.090 8.751 -3.006 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.411 8.049 -3.048 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.443 9.871 -2.244 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.764 9.168 -2.285 1.00 0.00 C ATOM 191 CZ TYR A 14 7.780 10.080 -1.883 1.00 0.00 C ATOM 192 OH TYR A 14 8.128 11.183 -1.132 1.00 0.00 O ATOM 0 H TYR A 14 7.629 4.766 -2.873 1.00 0.00 H new ATOM 0 HA TYR A 14 5.225 6.319 -2.710 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.593 6.100 -4.548 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.177 6.947 -5.139 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.059 8.590 -3.283 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.170 7.346 -3.359 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.684 10.574 -1.934 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.795 9.328 -2.006 1.00 0.00 H new ATOM 0 HH TYR A 14 9.094 11.176 -0.969 1.00 0.00 H new ATOM 202 N GLN A 15 5.338 3.820 -4.853 1.00 0.00 N ATOM 203 CA GLN A 15 4.478 2.994 -5.743 1.00 0.00 C ATOM 204 C GLN A 15 3.354 2.390 -4.902 1.00 0.00 C ATOM 205 O GLN A 15 2.195 2.453 -5.263 1.00 0.00 O ATOM 206 CB GLN A 15 5.307 1.874 -6.376 1.00 0.00 C ATOM 207 CG GLN A 15 6.022 2.407 -7.619 1.00 0.00 C ATOM 208 CD GLN A 15 5.114 2.247 -8.840 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.822 2.173 -8.672 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 5.585 2.187 -9.958 1.00 0.00 N flip ATOM 0 H GLN A 15 6.278 3.456 -4.696 1.00 0.00 H new ATOM 0 HA GLN A 15 4.062 3.613 -6.538 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.036 1.497 -5.658 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.662 1.038 -6.645 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.281 3.457 -7.480 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.956 1.866 -7.774 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.595 2.245 -10.090 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.971 2.079 -10.765 1.00 0.00 H new ATOM 219 N LEU A 16 3.680 1.825 -3.767 1.00 0.00 N ATOM 220 CA LEU A 16 2.617 1.251 -2.903 1.00 0.00 C ATOM 221 C LEU A 16 1.705 2.396 -2.479 1.00 0.00 C ATOM 222 O LEU A 16 0.498 2.327 -2.605 1.00 0.00 O ATOM 223 CB LEU A 16 3.246 0.598 -1.669 1.00 0.00 C ATOM 224 CG LEU A 16 3.263 -0.922 -1.848 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.829 -1.453 -1.854 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.941 -1.272 -3.175 1.00 0.00 C ATOM 0 H LEU A 16 4.631 1.739 -3.407 1.00 0.00 H new ATOM 0 HA LEU A 16 2.052 0.490 -3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.261 0.969 -1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.680 0.863 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 16 3.815 -1.377 -1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.842 -2.535 -1.982 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.345 -1.205 -0.909 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.276 -0.998 -2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.953 -2.354 -3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.389 -0.816 -3.997 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.964 -0.895 -3.171 1.00 0.00 H new ATOM 238 N GLU A 17 2.281 3.466 -2.000 1.00 0.00 N ATOM 239 CA GLU A 17 1.452 4.634 -1.596 1.00 0.00 C ATOM 240 C GLU A 17 0.726 5.171 -2.833 1.00 0.00 C ATOM 241 O GLU A 17 -0.415 5.582 -2.770 1.00 0.00 O ATOM 242 CB GLU A 17 2.349 5.731 -1.015 1.00 0.00 C ATOM 243 CG GLU A 17 3.236 5.142 0.084 1.00 0.00 C ATOM 244 CD GLU A 17 2.661 5.509 1.454 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.517 5.930 1.500 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.375 5.364 2.433 1.00 0.00 O ATOM 0 H GLU A 17 3.286 3.580 -1.872 1.00 0.00 H new ATOM 0 HA GLU A 17 0.729 4.329 -0.839 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.967 6.164 -1.802 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.738 6.537 -0.610 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.292 4.058 -0.021 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.252 5.524 -0.010 1.00 0.00 H new ATOM 253 N ASN A 18 1.386 5.161 -3.960 1.00 0.00 N ATOM 254 CA ASN A 18 0.749 5.658 -5.214 1.00 0.00 C ATOM 255 C ASN A 18 -0.444 4.767 -5.567 1.00 0.00 C ATOM 256 O ASN A 18 -1.317 5.149 -6.321 1.00 0.00 O ATOM 257 CB ASN A 18 1.769 5.620 -6.354 1.00 0.00 C ATOM 258 CG ASN A 18 2.553 6.934 -6.383 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.178 7.893 -5.738 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.633 7.018 -7.110 1.00 0.00 N ATOM 0 H ASN A 18 2.344 4.828 -4.066 1.00 0.00 H new ATOM 0 HA ASN A 18 0.407 6.682 -5.067 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.451 4.781 -6.218 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.261 5.467 -7.306 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.163 7.889 -7.137 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.947 6.213 -7.651 1.00 0.00 H new ATOM 267 N TYR A 19 -0.485 3.578 -5.028 1.00 0.00 N ATOM 268 CA TYR A 19 -1.614 2.649 -5.327 1.00 0.00 C ATOM 269 C TYR A 19 -2.959 3.337 -5.053 1.00 0.00 C ATOM 270 O TYR A 19 -3.995 2.857 -5.467 1.00 0.00 O ATOM 271 CB TYR A 19 -1.491 1.403 -4.445 1.00 0.00 C ATOM 272 CG TYR A 19 -2.004 0.190 -5.190 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.849 0.345 -6.297 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.632 -1.092 -4.769 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.321 -0.783 -6.981 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.104 -2.219 -5.453 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.948 -2.064 -6.559 1.00 0.00 C ATOM 278 OH TYR A 19 -3.413 -3.175 -7.233 1.00 0.00 O ATOM 0 H TYR A 19 0.219 3.208 -4.390 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.571 2.366 -6.379 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.450 1.251 -4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.058 1.541 -3.524 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.136 1.334 -6.623 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.980 -1.212 -3.916 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.973 -0.664 -7.834 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.817 -3.208 -5.127 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.058 -3.986 -6.811 1.00 0.00 H new ATOM 288 N CYS A 20 -2.950 4.447 -4.354 1.00 0.00 N ATOM 289 CA CYS A 20 -4.225 5.169 -4.049 1.00 0.00 C ATOM 290 C CYS A 20 -5.189 5.068 -5.234 1.00 0.00 C ATOM 291 O CYS A 20 -4.789 4.840 -6.358 1.00 0.00 O ATOM 292 CB CYS A 20 -3.921 6.645 -3.788 1.00 0.00 C ATOM 293 SG CYS A 20 -4.603 7.137 -2.187 1.00 0.00 S ATOM 0 H CYS A 20 -2.109 4.886 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.683 4.715 -3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.844 6.812 -3.802 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.349 7.259 -4.580 1.00 0.00 H new ATOM 298 N ASN A 21 -6.459 5.242 -4.990 1.00 0.00 N ATOM 299 CA ASN A 21 -7.450 5.159 -6.099 1.00 0.00 C ATOM 300 C ASN A 21 -8.363 6.386 -6.060 1.00 0.00 C ATOM 301 O ASN A 21 -9.152 6.483 -5.135 1.00 0.00 O ATOM 302 CB ASN A 21 -8.291 3.891 -5.938 1.00 0.00 C ATOM 303 CG ASN A 21 -9.268 3.773 -7.109 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.902 3.997 -8.246 1.00 0.00 O ATOM 305 ND2 ASN A 21 -10.506 3.429 -6.879 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.258 7.207 -6.957 1.00 0.00 O ATOM 0 H ASN A 21 -6.853 5.438 -4.070 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.925 5.127 -7.054 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.644 3.015 -5.901 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.838 3.922 -4.996 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.165 3.348 -7.653 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.814 3.241 -5.925 1.00 0.00 H new ATOM 383 N HIS B 5 8.460 -2.990 6.080 1.00 0.00 N ATOM 384 CA HIS B 5 7.120 -3.659 6.157 1.00 0.00 C ATOM 385 C HIS B 5 7.302 -5.158 6.426 1.00 0.00 C ATOM 386 O HIS B 5 7.387 -5.581 7.562 1.00 0.00 O ATOM 387 CB HIS B 5 6.343 -3.474 4.840 1.00 0.00 C ATOM 388 CG HIS B 5 7.271 -3.042 3.736 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.566 -3.523 3.629 1.00 0.00 N ATOM 390 CD2 HIS B 5 7.114 -2.154 2.702 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.135 -2.924 2.569 1.00 0.00 C ATOM 392 NE2 HIS B 5 8.293 -2.080 1.966 1.00 0.00 N ATOM 0 HA HIS B 5 6.556 -3.202 6.970 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.853 -4.408 4.566 1.00 0.00 H new ATOM 0 HB3 HIS B 5 5.558 -2.730 4.975 1.00 0.00 H new ATOM 0 HD1 HIS B 5 9.007 -4.207 4.243 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.213 -1.597 2.491 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.149 -3.103 2.244 1.00 0.00 H new ATOM 400 N LEU B 6 7.369 -5.963 5.396 1.00 0.00 N ATOM 401 CA LEU B 6 7.550 -7.432 5.609 1.00 0.00 C ATOM 402 C LEU B 6 7.179 -8.211 4.339 1.00 0.00 C ATOM 403 O LEU B 6 7.549 -9.357 4.185 1.00 0.00 O ATOM 404 CB LEU B 6 6.656 -7.900 6.760 1.00 0.00 C ATOM 405 CG LEU B 6 7.527 -8.355 7.932 1.00 0.00 C ATOM 406 CD1 LEU B 6 6.814 -8.042 9.249 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.769 -9.863 7.831 1.00 0.00 C ATOM 0 H LEU B 6 7.307 -5.669 4.421 1.00 0.00 H new ATOM 0 HA LEU B 6 8.597 -7.619 5.850 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.998 -7.090 7.075 1.00 0.00 H new ATOM 0 HB3 LEU B 6 6.018 -8.719 6.429 1.00 0.00 H new ATOM 0 HG LEU B 6 8.481 -7.829 7.901 1.00 0.00 H new ATOM 0 HD11 LEU B 6 7.434 -8.366 10.085 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.639 -6.969 9.322 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.860 -8.568 9.280 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.390 -10.189 8.666 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.814 -10.388 7.863 1.00 0.00 H new ATOM 0 HD23 LEU B 6 8.276 -10.088 6.893 1.00 0.00 H new ATOM 419 N CYS B 7 6.440 -7.609 3.440 1.00 0.00 N ATOM 420 CA CYS B 7 6.035 -8.316 2.183 1.00 0.00 C ATOM 421 C CYS B 7 5.051 -9.443 2.516 1.00 0.00 C ATOM 422 O CYS B 7 3.970 -9.513 1.966 1.00 0.00 O ATOM 423 CB CYS B 7 7.277 -8.882 1.473 1.00 0.00 C ATOM 424 SG CYS B 7 6.789 -10.138 0.255 1.00 0.00 S ATOM 0 H CYS B 7 6.097 -6.652 3.523 1.00 0.00 H new ATOM 0 HA CYS B 7 5.546 -7.607 1.515 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.820 -8.077 0.978 1.00 0.00 H new ATOM 0 HB3 CYS B 7 7.955 -9.320 2.205 1.00 0.00 H new ATOM 429 N GLY B 8 5.414 -10.327 3.402 1.00 0.00 N ATOM 430 CA GLY B 8 4.495 -11.446 3.756 1.00 0.00 C ATOM 431 C GLY B 8 3.196 -10.884 4.333 1.00 0.00 C ATOM 432 O GLY B 8 2.995 -10.867 5.531 1.00 0.00 O ATOM 0 H GLY B 8 6.306 -10.324 3.896 1.00 0.00 H new ATOM 0 HA2 GLY B 8 4.281 -12.047 2.872 1.00 0.00 H new ATOM 0 HA3 GLY B 8 4.972 -12.105 4.482 1.00 0.00 H new ATOM 436 N SER B 9 2.314 -10.424 3.485 1.00 0.00 N ATOM 437 CA SER B 9 1.016 -9.860 3.966 1.00 0.00 C ATOM 438 C SER B 9 1.209 -8.412 4.432 1.00 0.00 C ATOM 439 O SER B 9 0.390 -7.554 4.166 1.00 0.00 O ATOM 440 CB SER B 9 0.485 -10.701 5.127 1.00 0.00 C ATOM 441 OG SER B 9 -0.915 -10.888 4.968 1.00 0.00 O ATOM 0 H SER B 9 2.437 -10.414 2.473 1.00 0.00 H new ATOM 0 HA SER B 9 0.300 -9.879 3.145 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.992 -11.666 5.154 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.692 -10.205 6.075 1.00 0.00 H new ATOM 0 HG SER B 9 -1.259 -11.428 5.710 1.00 0.00 H new ATOM 447 N HIS B 10 2.274 -8.133 5.132 1.00 0.00 N ATOM 448 CA HIS B 10 2.503 -6.744 5.618 1.00 0.00 C ATOM 449 C HIS B 10 2.531 -5.775 4.434 1.00 0.00 C ATOM 450 O HIS B 10 1.936 -4.716 4.478 1.00 0.00 O ATOM 451 CB HIS B 10 3.837 -6.681 6.361 1.00 0.00 C ATOM 452 CG HIS B 10 3.600 -6.877 7.834 1.00 0.00 C ATOM 453 ND1 HIS B 10 4.153 -6.039 8.790 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.871 -7.809 8.529 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.752 -6.480 9.996 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.969 -7.557 9.894 1.00 0.00 N ATOM 0 H HIS B 10 2.995 -8.807 5.388 1.00 0.00 H new ATOM 0 HA HIS B 10 1.694 -6.461 6.291 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.512 -7.450 5.985 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.319 -5.720 6.184 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.307 -8.615 8.084 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.029 -6.019 10.933 1.00 0.00 H new ATOM 0 HE2 HIS B 10 2.536 -8.082 10.654 1.00 0.00 H new ATOM 464 N LEU B 11 3.216 -6.119 3.377 1.00 0.00 N ATOM 465 CA LEU B 11 3.268 -5.198 2.206 1.00 0.00 C ATOM 466 C LEU B 11 1.846 -4.908 1.726 1.00 0.00 C ATOM 467 O LEU B 11 1.486 -3.773 1.484 1.00 0.00 O ATOM 468 CB LEU B 11 4.071 -5.841 1.071 1.00 0.00 C ATOM 469 CG LEU B 11 3.844 -5.058 -0.225 1.00 0.00 C ATOM 470 CD1 LEU B 11 3.986 -3.559 0.049 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.882 -5.483 -1.265 1.00 0.00 C ATOM 0 H LEU B 11 3.737 -6.990 3.274 1.00 0.00 H new ATOM 0 HA LEU B 11 3.752 -4.267 2.502 1.00 0.00 H new ATOM 0 HB2 LEU B 11 5.132 -5.850 1.322 1.00 0.00 H new ATOM 0 HB3 LEU B 11 3.766 -6.879 0.939 1.00 0.00 H new ATOM 0 HG LEU B 11 2.842 -5.265 -0.601 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.824 -3.003 -0.875 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.248 -3.253 0.791 1.00 0.00 H new ATOM 0 HD13 LEU B 11 4.987 -3.351 0.427 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.721 -4.926 -2.188 1.00 0.00 H new ATOM 0 HD22 LEU B 11 5.883 -5.276 -0.886 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.783 -6.550 -1.463 1.00 0.00 H new ATOM 483 N VAL B 12 1.029 -5.917 1.591 1.00 0.00 N ATOM 484 CA VAL B 12 -0.367 -5.672 1.135 1.00 0.00 C ATOM 485 C VAL B 12 -1.070 -4.808 2.174 1.00 0.00 C ATOM 486 O VAL B 12 -1.651 -3.790 1.858 1.00 0.00 O ATOM 487 CB VAL B 12 -1.104 -7.003 0.981 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.525 -6.744 0.476 1.00 0.00 C ATOM 489 CG2 VAL B 12 -0.358 -7.883 -0.025 1.00 0.00 C ATOM 0 H VAL B 12 1.266 -6.892 1.775 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.361 -5.164 0.171 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.148 -7.509 1.946 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.051 -7.693 0.366 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.056 -6.115 1.191 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.482 -6.239 -0.489 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.882 -8.832 -0.136 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.315 -7.377 -0.989 1.00 0.00 H new ATOM 0 HG23 VAL B 12 0.655 -8.067 0.333 1.00 0.00 H new ATOM 499 N GLU B 13 -0.996 -5.184 3.418 1.00 0.00 N ATOM 500 CA GLU B 13 -1.632 -4.354 4.469 1.00 0.00 C ATOM 501 C GLU B 13 -1.066 -2.945 4.342 1.00 0.00 C ATOM 502 O GLU B 13 -1.716 -1.964 4.645 1.00 0.00 O ATOM 503 CB GLU B 13 -1.303 -4.925 5.850 1.00 0.00 C ATOM 504 CG GLU B 13 -2.587 -5.038 6.675 1.00 0.00 C ATOM 505 CD GLU B 13 -2.263 -5.637 8.044 1.00 0.00 C ATOM 506 OE1 GLU B 13 -1.675 -4.937 8.851 1.00 0.00 O ATOM 507 OE2 GLU B 13 -2.608 -6.787 8.262 1.00 0.00 O ATOM 0 H GLU B 13 -0.525 -6.026 3.749 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.716 -4.345 4.351 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.836 -5.905 5.748 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.586 -4.282 6.360 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -3.042 -4.055 6.795 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -3.312 -5.664 6.155 1.00 0.00 H new ATOM 514 N ALA B 14 0.152 -2.845 3.879 1.00 0.00 N ATOM 515 CA ALA B 14 0.785 -1.513 3.708 1.00 0.00 C ATOM 516 C ALA B 14 0.078 -0.763 2.581 1.00 0.00 C ATOM 517 O ALA B 14 -0.146 0.425 2.659 1.00 0.00 O ATOM 518 CB ALA B 14 2.264 -1.689 3.360 1.00 0.00 C ATOM 0 H ALA B 14 0.736 -3.637 3.611 1.00 0.00 H new ATOM 0 HA ALA B 14 0.700 -0.945 4.635 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.727 -0.710 3.235 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.765 -2.228 4.164 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.355 -2.255 2.433 1.00 0.00 H new ATOM 524 N LEU B 15 -0.284 -1.453 1.535 1.00 0.00 N ATOM 525 CA LEU B 15 -0.983 -0.777 0.407 1.00 0.00 C ATOM 526 C LEU B 15 -2.249 -0.114 0.949 1.00 0.00 C ATOM 527 O LEU B 15 -2.646 0.950 0.515 1.00 0.00 O ATOM 528 CB LEU B 15 -1.323 -1.810 -0.684 1.00 0.00 C ATOM 529 CG LEU B 15 -2.668 -2.484 -0.392 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.795 -1.676 -1.039 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.662 -3.900 -0.971 1.00 0.00 C ATOM 0 H LEU B 15 -0.126 -2.453 1.413 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.343 -0.015 -0.038 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.360 -1.320 -1.657 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.537 -2.563 -0.736 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.826 -2.530 0.686 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.752 -2.155 -0.831 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.799 -0.665 -0.630 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.638 -1.631 -2.117 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.618 -4.382 -0.765 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.505 -3.852 -2.049 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.859 -4.477 -0.513 1.00 0.00 H new ATOM 543 N TYR B 16 -2.876 -0.726 1.909 1.00 0.00 N ATOM 544 CA TYR B 16 -4.094 -0.114 2.495 1.00 0.00 C ATOM 545 C TYR B 16 -3.673 1.145 3.251 1.00 0.00 C ATOM 546 O TYR B 16 -4.225 2.212 3.071 1.00 0.00 O ATOM 547 CB TYR B 16 -4.748 -1.103 3.463 1.00 0.00 C ATOM 548 CG TYR B 16 -6.118 -1.480 2.953 1.00 0.00 C ATOM 549 CD1 TYR B 16 -6.245 -2.398 1.904 1.00 0.00 C ATOM 550 CD2 TYR B 16 -7.261 -0.913 3.529 1.00 0.00 C ATOM 551 CE1 TYR B 16 -7.515 -2.749 1.430 1.00 0.00 C ATOM 552 CE2 TYR B 16 -8.531 -1.263 3.055 1.00 0.00 C ATOM 553 CZ TYR B 16 -8.658 -2.181 2.006 1.00 0.00 C ATOM 554 OH TYR B 16 -9.909 -2.527 1.539 1.00 0.00 O ATOM 0 H TYR B 16 -2.599 -1.621 2.312 1.00 0.00 H new ATOM 0 HA TYR B 16 -4.810 0.137 1.712 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.128 -1.994 3.562 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.828 -0.658 4.455 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.363 -2.836 1.460 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -7.163 -0.206 4.339 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.613 -3.457 0.621 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -9.413 -0.825 3.499 1.00 0.00 H new ATOM 0 HH TYR B 16 -10.593 -2.044 2.048 1.00 0.00 H new ATOM 564 N LEU B 17 -2.689 1.017 4.098 1.00 0.00 N ATOM 565 CA LEU B 17 -2.206 2.189 4.882 1.00 0.00 C ATOM 566 C LEU B 17 -1.490 3.196 3.976 1.00 0.00 C ATOM 567 O LEU B 17 -1.682 4.390 4.095 1.00 0.00 O ATOM 568 CB LEU B 17 -1.248 1.714 5.976 1.00 0.00 C ATOM 569 CG LEU B 17 -1.883 1.951 7.347 1.00 0.00 C ATOM 570 CD1 LEU B 17 -1.943 0.632 8.119 1.00 0.00 C ATOM 571 CD2 LEU B 17 -1.040 2.961 8.130 1.00 0.00 C ATOM 0 H LEU B 17 -2.195 0.144 4.282 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.068 2.681 5.332 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.025 0.655 5.845 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.302 2.250 5.904 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.893 2.341 7.217 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.396 0.802 9.096 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.542 -0.089 7.562 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.934 0.241 8.250 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.491 3.131 9.108 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.031 2.570 8.259 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.997 3.902 7.581 1.00 0.00 H new ATOM 583 N VAL B 18 -0.659 2.736 3.080 1.00 0.00 N ATOM 584 CA VAL B 18 0.062 3.694 2.191 1.00 0.00 C ATOM 585 C VAL B 18 -0.970 4.552 1.470 1.00 0.00 C ATOM 586 O VAL B 18 -0.857 5.760 1.403 1.00 0.00 O ATOM 587 CB VAL B 18 0.906 2.936 1.157 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.781 1.889 1.846 1.00 0.00 C ATOM 589 CG2 VAL B 18 -0.019 2.250 0.159 1.00 0.00 C ATOM 0 H VAL B 18 -0.449 1.750 2.925 1.00 0.00 H new ATOM 0 HA VAL B 18 0.726 4.317 2.791 1.00 0.00 H new ATOM 0 HB VAL B 18 1.552 3.645 0.638 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.373 1.361 1.099 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.447 2.381 2.555 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.148 1.178 2.376 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.576 1.710 -0.577 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.667 1.549 0.686 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.629 2.999 -0.346 1.00 0.00 H new ATOM 599 N CYS B 19 -1.986 3.935 0.943 1.00 0.00 N ATOM 600 CA CYS B 19 -3.043 4.707 0.238 1.00 0.00 C ATOM 601 C CYS B 19 -4.127 3.745 -0.235 1.00 0.00 C ATOM 602 O CYS B 19 -4.760 3.954 -1.249 1.00 0.00 O ATOM 603 CB CYS B 19 -2.440 5.432 -0.963 1.00 0.00 C ATOM 604 SG CYS B 19 -2.999 7.152 -0.963 1.00 0.00 S ATOM 0 H CYS B 19 -2.131 2.926 0.970 1.00 0.00 H new ATOM 0 HA CYS B 19 -3.473 5.443 0.917 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -1.352 5.391 -0.919 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -2.740 4.940 -1.888 1.00 0.00 H new ATOM 609 N GLY B 20 -4.348 2.691 0.495 1.00 0.00 N ATOM 610 CA GLY B 20 -5.395 1.715 0.084 1.00 0.00 C ATOM 611 C GLY B 20 -6.500 1.683 1.139 1.00 0.00 C ATOM 612 O GLY B 20 -7.187 0.695 1.305 1.00 0.00 O ATOM 0 H GLY B 20 -3.852 2.462 1.356 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.809 1.995 -0.884 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -4.958 0.723 -0.031 1.00 0.00 H new ATOM 616 N GLU B 21 -6.678 2.762 1.849 1.00 0.00 N ATOM 617 CA GLU B 21 -7.742 2.804 2.889 1.00 0.00 C ATOM 618 C GLU B 21 -8.775 3.863 2.503 1.00 0.00 C ATOM 619 O GLU B 21 -9.932 3.780 2.867 1.00 0.00 O ATOM 620 CB GLU B 21 -7.123 3.160 4.242 1.00 0.00 C ATOM 621 CG GLU B 21 -8.080 2.752 5.364 1.00 0.00 C ATOM 622 CD GLU B 21 -7.500 3.184 6.712 1.00 0.00 C ATOM 623 OE1 GLU B 21 -7.429 4.378 6.950 1.00 0.00 O ATOM 624 OE2 GLU B 21 -7.136 2.312 7.485 1.00 0.00 O ATOM 0 H GLU B 21 -6.131 3.618 1.753 1.00 0.00 H new ATOM 0 HA GLU B 21 -8.224 1.829 2.962 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.167 2.651 4.362 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.922 4.230 4.292 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.055 3.214 5.211 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.233 1.673 5.351 1.00 0.00 H new ATOM 631 N ARG B 22 -8.366 4.859 1.765 1.00 0.00 N ATOM 632 CA ARG B 22 -9.317 5.920 1.351 1.00 0.00 C ATOM 633 C ARG B 22 -9.875 5.589 -0.033 1.00 0.00 C ATOM 634 O ARG B 22 -11.065 5.657 -0.267 1.00 0.00 O ATOM 635 CB ARG B 22 -8.597 7.269 1.303 1.00 0.00 C ATOM 636 CG ARG B 22 -9.603 8.372 0.968 1.00 0.00 C ATOM 637 CD ARG B 22 -9.233 9.651 1.722 1.00 0.00 C ATOM 638 NE ARG B 22 -10.473 10.399 2.070 1.00 0.00 N ATOM 639 CZ ARG B 22 -10.414 11.420 2.881 1.00 0.00 C ATOM 640 NH1 ARG B 22 -9.953 11.266 4.092 1.00 0.00 N ATOM 641 NH2 ARG B 22 -10.815 12.596 2.480 1.00 0.00 N ATOM 0 H ARG B 22 -7.410 4.981 1.432 1.00 0.00 H new ATOM 0 HA ARG B 22 -10.134 5.975 2.071 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -8.122 7.474 2.262 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.805 7.244 0.554 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -9.608 8.559 -0.106 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -10.610 8.055 1.241 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -8.678 9.405 2.627 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -8.581 10.272 1.108 1.00 0.00 H new ATOM 0 HE ARG B 22 -11.369 10.113 1.674 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -9.639 10.348 4.405 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -9.907 12.064 4.726 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -11.174 12.717 1.533 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -10.769 13.394 3.114 1.00 0.00 H new ATOM 655 N GLY B 23 -9.023 5.230 -0.952 1.00 0.00 N ATOM 656 CA GLY B 23 -9.503 4.894 -2.323 1.00 0.00 C ATOM 657 C GLY B 23 -9.889 3.415 -2.382 1.00 0.00 C ATOM 658 O GLY B 23 -10.070 2.853 -3.444 1.00 0.00 O ATOM 0 H GLY B 23 -8.015 5.154 -0.814 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.361 5.515 -2.582 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.724 5.107 -3.055 1.00 0.00 H new ATOM 662 N PHE B 24 -10.016 2.779 -1.249 1.00 0.00 N ATOM 663 CA PHE B 24 -10.389 1.336 -1.242 1.00 0.00 C ATOM 664 C PHE B 24 -11.782 1.171 -0.630 1.00 0.00 C ATOM 665 O PHE B 24 -12.431 0.158 -0.804 1.00 0.00 O ATOM 666 CB PHE B 24 -9.373 0.550 -0.411 1.00 0.00 C ATOM 667 CG PHE B 24 -8.202 0.160 -1.282 1.00 0.00 C ATOM 668 CD1 PHE B 24 -7.586 1.116 -2.097 1.00 0.00 C ATOM 669 CD2 PHE B 24 -7.734 -1.160 -1.274 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.502 0.754 -2.905 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.649 -1.522 -2.081 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.033 -0.565 -2.897 1.00 0.00 C ATOM 0 H PHE B 24 -9.878 3.196 -0.329 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.394 0.958 -2.264 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -9.030 1.154 0.429 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -9.841 -0.341 0.007 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.947 2.134 -2.103 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.210 -1.898 -0.646 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.027 1.492 -3.535 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.287 -2.539 -2.074 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.196 -0.844 -3.520 1.00 0.00 H new