USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 347 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 ASN : amide:sc= -0.597 K(o=-2.5,f=-9!) USER MOD Set 1.2: B 3 ASN : amide:sc= -1.91 K(o=-2.5,f=-12!) USER MOD Set 2.1: A 12 SER OG : rot 172:sc= 0.45 USER MOD Set 2.2: A 15 GLN : amide:sc= 0.434 X(o=0.88,f=1.2) USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.132 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0551 X(o=-0.055,f=-0.14) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0303 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.138 X(o=-0.14,f=0) USER MOD Single : A 19 TYR OH : rot 130:sc= 0 USER MOD Single : B 1 PHE N :NH3+ -128:sc= 1.11 (180deg=-0.83) USER MOD Single : B 4 GLN : amide:sc= -1.06 K(o=-1.1,f=-3.3) USER MOD Single : B 5 HIS : no HD1:sc= -0.373 X(o=-0.37,f=-0.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00637 USER MOD Single : B 10 HIS : no HD1:sc= 0.165 K(o=0.17,f=-1.4) 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 1 N GLY A 1 -19.404 25.245 -11.629 1.00 0.00 N ATOM 2 CA GLY A 1 -20.466 24.704 -10.757 1.00 0.00 C ATOM 3 C GLY A 1 -21.077 23.494 -11.431 1.00 0.00 C ATOM 4 O GLY A 1 -21.047 23.448 -12.651 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.475 25.070 -11.194 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.445 24.778 -12.557 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.542 26.269 -11.750 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.054 24.428 -9.786 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.229 25.461 -10.576 1.00 0.00 H new ATOM 10 N ILE A 2 -21.543 22.504 -10.666 1.00 0.00 N ATOM 11 CA ILE A 2 -21.784 21.141 -11.178 1.00 0.00 C ATOM 12 C ILE A 2 -23.000 20.974 -12.113 1.00 0.00 C ATOM 13 O ILE A 2 -22.878 20.403 -13.191 1.00 0.00 O ATOM 14 CB ILE A 2 -21.815 20.152 -9.981 1.00 0.00 C ATOM 15 CG1 ILE A 2 -21.861 18.678 -10.427 1.00 0.00 C ATOM 16 CG2 ILE A 2 -22.990 20.388 -9.008 1.00 0.00 C ATOM 17 CD1 ILE A 2 -20.570 18.217 -11.115 1.00 0.00 C ATOM 0 H ILE A 2 -21.765 22.618 -9.677 1.00 0.00 H new ATOM 0 HA ILE A 2 -20.950 20.910 -11.840 1.00 0.00 H new ATOM 0 HB ILE A 2 -20.880 20.355 -9.459 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -22.048 18.047 -9.558 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -22.699 18.537 -11.109 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -22.944 19.659 -8.199 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -22.923 21.394 -8.594 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -23.933 20.278 -9.543 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -20.666 17.171 -11.405 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -20.394 18.825 -12.002 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -19.732 18.327 -10.427 1.00 0.00 H new ATOM 29 N VAL A 3 -24.181 21.448 -11.707 1.00 0.00 N ATOM 30 CA VAL A 3 -25.452 20.774 -12.058 1.00 0.00 C ATOM 31 C VAL A 3 -25.922 20.940 -13.516 1.00 0.00 C ATOM 32 O VAL A 3 -26.794 20.199 -13.956 1.00 0.00 O ATOM 33 CB VAL A 3 -26.539 21.202 -11.043 1.00 0.00 C ATOM 34 CG1 VAL A 3 -27.061 22.621 -11.311 1.00 0.00 C ATOM 35 CG2 VAL A 3 -27.722 20.232 -10.965 1.00 0.00 C ATOM 0 H VAL A 3 -24.293 22.288 -11.139 1.00 0.00 H new ATOM 0 HA VAL A 3 -25.262 19.703 -11.990 1.00 0.00 H new ATOM 0 HB VAL A 3 -26.032 21.184 -10.078 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -27.821 22.874 -10.572 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -26.237 23.331 -11.242 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -27.496 22.666 -12.310 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -28.444 20.596 -10.234 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -28.200 20.161 -11.942 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -27.366 19.247 -10.663 1.00 0.00 H new ATOM 45 N GLU A 4 -25.364 21.892 -14.275 1.00 0.00 N ATOM 46 CA GLU A 4 -25.967 22.419 -15.514 1.00 0.00 C ATOM 47 C GLU A 4 -26.384 21.342 -16.529 1.00 0.00 C ATOM 48 O GLU A 4 -27.510 21.374 -17.018 1.00 0.00 O ATOM 49 CB GLU A 4 -25.017 23.430 -16.182 1.00 0.00 C ATOM 50 CG GLU A 4 -24.844 24.719 -15.366 1.00 0.00 C ATOM 51 CD GLU A 4 -24.073 25.779 -16.153 1.00 0.00 C ATOM 52 OE1 GLU A 4 -24.575 26.638 -16.857 1.00 0.00 O ATOM 53 OE2 GLU A 4 -22.733 25.745 -16.019 1.00 0.00 O ATOM 0 H GLU A 4 -24.470 22.326 -14.046 1.00 0.00 H new ATOM 0 HA GLU A 4 -26.890 22.909 -15.203 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -24.042 22.964 -16.326 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -25.400 23.681 -17.171 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -25.823 25.110 -15.089 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -24.316 24.496 -14.439 1.00 0.00 H new ATOM 61 N GLN A 5 -25.524 20.358 -16.811 1.00 0.00 N ATOM 62 CA GLN A 5 -25.846 19.298 -17.775 1.00 0.00 C ATOM 63 C GLN A 5 -26.840 18.270 -17.206 1.00 0.00 C ATOM 64 O GLN A 5 -27.658 17.731 -17.948 1.00 0.00 O ATOM 65 CB GLN A 5 -24.560 18.618 -18.282 1.00 0.00 C ATOM 66 CG GLN A 5 -23.440 19.587 -18.716 1.00 0.00 C ATOM 67 CD GLN A 5 -23.935 20.807 -19.491 1.00 0.00 C ATOM 68 OE1 GLN A 5 -23.878 21.927 -19.012 1.00 0.00 O ATOM 69 NE2 GLN A 5 -24.480 20.644 -20.677 1.00 0.00 N ATOM 0 H GLN A 5 -24.600 20.273 -16.387 1.00 0.00 H new ATOM 0 HA GLN A 5 -26.343 19.770 -18.623 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -24.175 17.970 -17.495 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -24.814 17.978 -19.127 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.904 19.926 -17.829 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -22.724 19.044 -19.333 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -24.534 19.713 -21.090 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -24.848 21.449 -21.184 1.00 0.00 H new ATOM 78 N CYS A 6 -26.830 18.043 -15.890 1.00 0.00 N ATOM 79 CA CYS A 6 -27.778 17.148 -15.223 1.00 0.00 C ATOM 80 C CYS A 6 -29.172 17.771 -15.009 1.00 0.00 C ATOM 81 O CYS A 6 -30.131 17.068 -14.707 1.00 0.00 O ATOM 82 CB CYS A 6 -27.166 16.611 -13.924 1.00 0.00 C ATOM 83 SG CYS A 6 -27.395 14.822 -13.826 1.00 0.00 S ATOM 0 H CYS A 6 -26.161 18.477 -15.255 1.00 0.00 H new ATOM 0 HA CYS A 6 -27.958 16.308 -15.894 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -26.104 16.852 -13.886 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -27.634 17.093 -13.066 1.00 0.00 H new ATOM 88 N CYS A 7 -29.328 19.080 -15.233 1.00 0.00 N ATOM 89 CA CYS A 7 -30.644 19.695 -15.423 1.00 0.00 C ATOM 90 C CYS A 7 -31.282 19.336 -16.782 1.00 0.00 C ATOM 91 O CYS A 7 -32.468 19.597 -16.966 1.00 0.00 O ATOM 92 CB CYS A 7 -30.517 21.213 -15.251 1.00 0.00 C ATOM 93 SG CYS A 7 -30.010 21.748 -13.594 1.00 0.00 S ATOM 0 H CYS A 7 -28.551 19.738 -15.287 1.00 0.00 H new ATOM 0 HA CYS A 7 -31.318 19.294 -14.666 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -29.795 21.588 -15.976 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -31.476 21.673 -15.489 1.00 0.00 H new ATOM 98 N ALA A 8 -30.524 18.750 -17.724 1.00 0.00 N ATOM 99 CA ALA A 8 -30.988 18.368 -19.062 1.00 0.00 C ATOM 100 C ALA A 8 -30.954 16.848 -19.345 1.00 0.00 C ATOM 101 O ALA A 8 -31.532 16.401 -20.337 1.00 0.00 O ATOM 102 CB ALA A 8 -30.147 19.148 -20.082 1.00 0.00 C ATOM 0 H ALA A 8 -29.542 18.524 -17.567 1.00 0.00 H new ATOM 0 HA ALA A 8 -32.045 18.624 -19.139 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -30.466 18.888 -21.091 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -30.282 20.218 -19.923 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -29.095 18.893 -19.957 1.00 0.00 H new ATOM 108 N SER A 9 -30.291 16.041 -18.507 1.00 0.00 N ATOM 109 CA SER A 9 -30.241 14.578 -18.640 1.00 0.00 C ATOM 110 C SER A 9 -29.888 13.872 -17.318 1.00 0.00 C ATOM 111 O SER A 9 -29.722 14.513 -16.282 1.00 0.00 O ATOM 112 CB SER A 9 -29.250 14.191 -19.746 1.00 0.00 C ATOM 113 OG SER A 9 -29.544 12.887 -20.212 1.00 0.00 O ATOM 0 H SER A 9 -29.766 16.391 -17.705 1.00 0.00 H new ATOM 0 HA SER A 9 -31.241 14.240 -18.912 1.00 0.00 H new ATOM 0 HB2 SER A 9 -29.310 14.904 -20.568 1.00 0.00 H new ATOM 0 HB3 SER A 9 -28.230 14.230 -19.364 1.00 0.00 H new ATOM 0 HG SER A 9 -28.911 12.642 -20.919 1.00 0.00 H new ATOM 119 N VAL A 10 -29.800 12.540 -17.333 1.00 0.00 N ATOM 120 CA VAL A 10 -29.401 11.715 -16.177 1.00 0.00 C ATOM 121 C VAL A 10 -27.878 11.562 -16.068 1.00 0.00 C ATOM 122 O VAL A 10 -27.178 11.478 -17.074 1.00 0.00 O ATOM 123 CB VAL A 10 -30.086 10.334 -16.192 1.00 0.00 C ATOM 124 CG1 VAL A 10 -31.600 10.476 -15.989 1.00 0.00 C ATOM 125 CG2 VAL A 10 -29.829 9.528 -17.473 1.00 0.00 C ATOM 0 H VAL A 10 -30.008 11.987 -18.165 1.00 0.00 H new ATOM 0 HA VAL A 10 -29.742 12.250 -15.291 1.00 0.00 H new ATOM 0 HB VAL A 10 -29.638 9.781 -15.366 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -32.063 9.489 -16.003 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -31.795 10.955 -15.029 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -32.019 11.085 -16.790 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -30.343 8.569 -17.409 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -30.203 10.083 -18.333 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -28.758 9.359 -17.588 1.00 0.00 H new ATOM 135 N CYS A 11 -27.363 11.476 -14.836 1.00 0.00 N ATOM 136 CA CYS A 11 -25.932 11.357 -14.529 1.00 0.00 C ATOM 137 C CYS A 11 -25.724 10.495 -13.273 1.00 0.00 C ATOM 138 O CYS A 11 -26.668 10.242 -12.523 1.00 0.00 O ATOM 139 CB CYS A 11 -25.292 12.744 -14.305 1.00 0.00 C ATOM 140 SG CYS A 11 -26.034 14.141 -15.181 1.00 0.00 S ATOM 0 H CYS A 11 -27.947 11.488 -14.000 1.00 0.00 H new ATOM 0 HA CYS A 11 -25.450 10.882 -15.383 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -25.319 12.961 -13.237 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -24.242 12.683 -14.592 1.00 0.00 H new ATOM 145 N SER A 12 -24.481 10.094 -12.979 1.00 0.00 N ATOM 146 CA SER A 12 -24.154 9.541 -11.654 1.00 0.00 C ATOM 147 C SER A 12 -24.407 10.602 -10.577 1.00 0.00 C ATOM 148 O SER A 12 -24.125 11.777 -10.793 1.00 0.00 O ATOM 149 CB SER A 12 -22.690 9.097 -11.548 1.00 0.00 C ATOM 150 OG SER A 12 -22.240 8.437 -12.713 1.00 0.00 O ATOM 0 H SER A 12 -23.695 10.140 -13.627 1.00 0.00 H new ATOM 0 HA SER A 12 -24.791 8.668 -11.510 1.00 0.00 H new ATOM 0 HB2 SER A 12 -22.062 9.968 -11.362 1.00 0.00 H new ATOM 0 HB3 SER A 12 -22.576 8.433 -10.691 1.00 0.00 H new ATOM 0 HG SER A 12 -21.273 8.289 -12.652 1.00 0.00 H new ATOM 156 N LEU A 13 -24.869 10.210 -9.391 1.00 0.00 N ATOM 157 CA LEU A 13 -25.314 11.159 -8.359 1.00 0.00 C ATOM 158 C LEU A 13 -24.252 12.191 -7.890 1.00 0.00 C ATOM 159 O LEU A 13 -24.597 13.339 -7.609 1.00 0.00 O ATOM 160 CB LEU A 13 -26.003 10.379 -7.221 1.00 0.00 C ATOM 161 CG LEU A 13 -25.367 9.055 -6.742 1.00 0.00 C ATOM 162 CD1 LEU A 13 -23.967 9.226 -6.162 1.00 0.00 C ATOM 163 CD2 LEU A 13 -26.255 8.404 -5.687 1.00 0.00 C ATOM 0 H LEU A 13 -24.947 9.231 -9.114 1.00 0.00 H new ATOM 0 HA LEU A 13 -26.048 11.821 -8.819 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -26.073 11.043 -6.360 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -27.022 10.161 -7.539 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.279 8.425 -7.627 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -23.583 8.256 -5.846 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -23.308 9.648 -6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -24.008 9.897 -5.304 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -25.800 7.471 -5.354 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -26.364 9.078 -4.837 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -27.236 8.197 -6.115 1.00 0.00 H new ATOM 175 N TYR A 14 -22.954 11.863 -7.929 1.00 0.00 N ATOM 176 CA TYR A 14 -21.856 12.823 -7.698 1.00 0.00 C ATOM 177 C TYR A 14 -21.643 13.805 -8.867 1.00 0.00 C ATOM 178 O TYR A 14 -21.210 14.932 -8.644 1.00 0.00 O ATOM 179 CB TYR A 14 -20.528 12.106 -7.365 1.00 0.00 C ATOM 180 CG TYR A 14 -20.519 10.588 -7.443 1.00 0.00 C ATOM 181 CD1 TYR A 14 -20.592 9.820 -6.264 1.00 0.00 C ATOM 182 CD2 TYR A 14 -20.419 9.950 -8.695 1.00 0.00 C ATOM 183 CE1 TYR A 14 -20.573 8.413 -6.333 1.00 0.00 C ATOM 184 CE2 TYR A 14 -20.408 8.543 -8.768 1.00 0.00 C ATOM 185 CZ TYR A 14 -20.481 7.774 -7.588 1.00 0.00 C ATOM 186 OH TYR A 14 -20.461 6.419 -7.668 1.00 0.00 O ATOM 0 H TYR A 14 -22.629 10.916 -8.123 1.00 0.00 H new ATOM 0 HA TYR A 14 -22.169 13.411 -6.835 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -19.761 12.483 -8.042 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -20.232 12.394 -6.356 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -20.663 10.311 -5.305 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -20.351 10.539 -9.598 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -20.629 7.825 -5.429 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -20.344 8.053 -9.728 1.00 0.00 H new ATOM 0 HH TYR A 14 -20.395 6.148 -8.607 1.00 0.00 H new ATOM 196 N GLN A 15 -21.971 13.407 -10.102 1.00 0.00 N ATOM 197 CA GLN A 15 -22.020 14.303 -11.266 1.00 0.00 C ATOM 198 C GLN A 15 -23.260 15.218 -11.239 1.00 0.00 C ATOM 199 O GLN A 15 -23.282 16.232 -11.926 1.00 0.00 O ATOM 200 CB GLN A 15 -22.011 13.501 -12.583 1.00 0.00 C ATOM 201 CG GLN A 15 -20.846 12.512 -12.755 1.00 0.00 C ATOM 202 CD GLN A 15 -20.850 11.901 -14.157 1.00 0.00 C ATOM 203 OE1 GLN A 15 -20.632 12.574 -15.145 1.00 0.00 O ATOM 204 NE2 GLN A 15 -21.116 10.624 -14.330 1.00 0.00 N ATOM 0 H GLN A 15 -22.213 12.442 -10.325 1.00 0.00 H new ATOM 0 HA GLN A 15 -21.128 14.928 -11.214 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -22.947 12.947 -12.656 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -21.992 14.205 -13.415 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -19.900 13.025 -12.580 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -20.922 11.721 -12.009 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -21.304 10.028 -13.524 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -21.134 10.230 -15.271 1.00 0.00 H new ATOM 213 N LEU A 16 -24.291 14.874 -10.455 1.00 0.00 N ATOM 214 CA LEU A 16 -25.498 15.686 -10.280 1.00 0.00 C ATOM 215 C LEU A 16 -25.334 16.740 -9.174 1.00 0.00 C ATOM 216 O LEU A 16 -25.496 17.932 -9.430 1.00 0.00 O ATOM 217 CB LEU A 16 -26.685 14.736 -10.045 1.00 0.00 C ATOM 218 CG LEU A 16 -28.069 15.400 -10.186 1.00 0.00 C ATOM 219 CD1 LEU A 16 -29.084 14.316 -10.519 1.00 0.00 C ATOM 220 CD2 LEU A 16 -28.555 16.109 -8.920 1.00 0.00 C ATOM 0 H LEU A 16 -24.308 14.008 -9.916 1.00 0.00 H new ATOM 0 HA LEU A 16 -25.688 16.268 -11.182 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -26.618 13.909 -10.752 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -26.601 14.309 -9.046 1.00 0.00 H new ATOM 0 HG LEU A 16 -27.973 16.156 -10.965 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -30.073 14.763 -10.624 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -28.804 13.831 -11.454 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -29.103 13.577 -9.718 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -29.535 16.549 -9.103 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -28.627 15.389 -8.105 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -27.849 16.894 -8.649 1.00 0.00 H new ATOM 232 N GLU A 17 -24.991 16.323 -7.948 1.00 0.00 N ATOM 233 CA GLU A 17 -24.949 17.206 -6.768 1.00 0.00 C ATOM 234 C GLU A 17 -23.649 17.060 -5.952 1.00 0.00 C ATOM 235 O GLU A 17 -23.656 16.899 -4.733 1.00 0.00 O ATOM 236 CB GLU A 17 -26.260 17.094 -5.949 1.00 0.00 C ATOM 237 CG GLU A 17 -27.074 18.403 -5.950 1.00 0.00 C ATOM 238 CD GLU A 17 -26.358 19.607 -5.325 1.00 0.00 C ATOM 239 OE1 GLU A 17 -25.187 19.653 -4.967 1.00 0.00 O ATOM 240 OE2 GLU A 17 -27.119 20.713 -5.209 1.00 0.00 O ATOM 0 H GLU A 17 -24.733 15.358 -7.743 1.00 0.00 H new ATOM 0 HA GLU A 17 -24.907 18.238 -7.115 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -26.872 16.290 -6.358 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -26.020 16.821 -4.922 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -27.338 18.649 -6.978 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -28.007 18.234 -5.413 1.00 0.00 H new ATOM 248 N ASN A 18 -22.519 17.166 -6.659 1.00 0.00 N ATOM 249 CA ASN A 18 -21.130 17.077 -6.180 1.00 0.00 C ATOM 250 C ASN A 18 -20.871 17.577 -4.745 1.00 0.00 C ATOM 251 O ASN A 18 -20.127 16.929 -4.017 1.00 0.00 O ATOM 252 CB ASN A 18 -20.288 17.879 -7.197 1.00 0.00 C ATOM 253 CG ASN A 18 -18.855 18.202 -6.810 1.00 0.00 C ATOM 254 OD1 ASN A 18 -18.365 19.283 -7.088 1.00 0.00 O ATOM 255 ND2 ASN A 18 -18.133 17.318 -6.161 1.00 0.00 N ATOM 0 H ASN A 18 -22.552 17.330 -7.665 1.00 0.00 H new ATOM 0 HA ASN A 18 -20.861 16.023 -6.118 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -20.268 17.321 -8.133 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -20.804 18.818 -7.397 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -17.173 17.539 -5.895 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -18.532 16.410 -5.923 1.00 0.00 H new ATOM 262 N TYR A 19 -21.442 18.716 -4.351 1.00 0.00 N ATOM 263 CA TYR A 19 -21.137 19.370 -3.077 1.00 0.00 C ATOM 264 C TYR A 19 -21.778 18.706 -1.850 1.00 0.00 C ATOM 265 O TYR A 19 -21.224 18.822 -0.762 1.00 0.00 O ATOM 266 CB TYR A 19 -21.583 20.837 -3.163 1.00 0.00 C ATOM 267 CG TYR A 19 -20.948 21.602 -4.308 1.00 0.00 C ATOM 268 CD1 TYR A 19 -19.640 22.102 -4.169 1.00 0.00 C ATOM 269 CD2 TYR A 19 -21.646 21.776 -5.520 1.00 0.00 C ATOM 270 CE1 TYR A 19 -19.021 22.775 -5.240 1.00 0.00 C ATOM 271 CE2 TYR A 19 -21.025 22.439 -6.596 1.00 0.00 C ATOM 272 CZ TYR A 19 -19.714 22.941 -6.458 1.00 0.00 C ATOM 273 OH TYR A 19 -19.118 23.598 -7.491 1.00 0.00 O ATOM 0 H TYR A 19 -22.134 19.214 -4.911 1.00 0.00 H new ATOM 0 HA TYR A 19 -20.061 19.281 -2.928 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -22.667 20.872 -3.272 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -21.340 21.337 -2.225 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -19.109 21.969 -3.238 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -22.654 21.402 -5.623 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -18.019 23.163 -5.130 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -21.554 22.563 -7.529 1.00 0.00 H new ATOM 0 HH TYR A 19 -19.192 23.060 -8.307 1.00 0.00 H new ATOM 283 N CYS A 20 -22.950 18.077 -1.997 1.00 0.00 N ATOM 284 CA CYS A 20 -23.838 17.762 -0.869 1.00 0.00 C ATOM 285 C CYS A 20 -24.766 16.546 -1.126 1.00 0.00 C ATOM 286 O CYS A 20 -25.893 16.526 -0.621 1.00 0.00 O ATOM 287 CB CYS A 20 -24.677 19.014 -0.531 1.00 0.00 C ATOM 288 SG CYS A 20 -23.835 20.570 -0.109 1.00 0.00 S ATOM 0 H CYS A 20 -23.311 17.772 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 20 -23.205 17.478 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -25.324 19.214 -1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -25.326 18.756 0.306 1.00 0.00 H new ATOM 293 N ASN A 21 -24.366 15.582 -1.971 1.00 0.00 N ATOM 294 CA ASN A 21 -25.167 14.383 -2.283 1.00 0.00 C ATOM 295 C ASN A 21 -25.057 13.279 -1.237 1.00 0.00 C ATOM 296 O ASN A 21 -23.930 12.840 -0.918 1.00 0.00 O ATOM 297 CB ASN A 21 -24.883 13.861 -3.709 1.00 0.00 C ATOM 298 CG ASN A 21 -25.853 12.759 -4.115 1.00 0.00 C ATOM 299 OD1 ASN A 21 -25.581 11.573 -3.995 1.00 0.00 O ATOM 300 ND2 ASN A 21 -27.032 13.101 -4.577 1.00 0.00 N ATOM 301 OXT ASN A 21 -26.120 12.722 -0.886 1.00 0.00 O ATOM 0 H ASN A 21 -23.472 15.611 -2.461 1.00 0.00 H new ATOM 0 HA ASN A 21 -26.207 14.707 -2.250 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -24.953 14.686 -4.418 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -23.862 13.483 -3.760 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -27.709 12.381 -4.831 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -27.272 14.087 -4.682 1.00 0.00 H new ATOM 309 N PHE B 1 -24.608 10.433 0.000 1.00 0.00 N ATOM 310 CA PHE B 1 -25.125 10.103 -1.338 1.00 0.00 C ATOM 311 C PHE B 1 -26.609 9.802 -1.256 1.00 0.00 C ATOM 312 O PHE B 1 -27.096 9.490 -0.173 1.00 0.00 O ATOM 313 CB PHE B 1 -24.262 9.127 -2.155 1.00 0.00 C ATOM 314 CG PHE B 1 -24.136 7.653 -1.791 1.00 0.00 C ATOM 315 CD1 PHE B 1 -22.929 7.001 -2.115 1.00 0.00 C ATOM 316 CD2 PHE B 1 -25.207 6.890 -1.277 1.00 0.00 C ATOM 317 CE1 PHE B 1 -22.787 5.615 -1.926 1.00 0.00 C ATOM 318 CE2 PHE B 1 -25.065 5.504 -1.085 1.00 0.00 C ATOM 319 CZ PHE B 1 -23.858 4.866 -1.412 1.00 0.00 C ATOM 0 H1 PHE B 1 -24.093 11.336 -0.040 1.00 0.00 H new ATOM 0 H2 PHE B 1 -25.401 10.516 0.668 1.00 0.00 H new ATOM 0 H3 PHE B 1 -23.964 9.681 0.319 1.00 0.00 H new ATOM 0 HA PHE B 1 -25.029 10.989 -1.966 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -24.630 9.166 -3.180 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -23.251 9.535 -2.164 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -22.104 7.573 -2.513 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -26.141 7.373 -1.030 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -21.856 5.127 -2.176 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -25.887 4.929 -0.685 1.00 0.00 H new ATOM 0 HZ PHE B 1 -23.753 3.801 -1.268 1.00 0.00 H new ATOM 331 N VAL B 2 -27.304 9.897 -2.392 1.00 0.00 N ATOM 332 CA VAL B 2 -28.769 9.822 -2.562 1.00 0.00 C ATOM 333 C VAL B 2 -29.579 10.966 -1.929 1.00 0.00 C ATOM 334 O VAL B 2 -30.767 10.799 -1.646 1.00 0.00 O ATOM 335 CB VAL B 2 -29.403 8.415 -2.395 1.00 0.00 C ATOM 336 CG1 VAL B 2 -28.714 7.376 -3.288 1.00 0.00 C ATOM 337 CG2 VAL B 2 -29.494 7.851 -0.973 1.00 0.00 C ATOM 0 H VAL B 2 -26.830 10.038 -3.284 1.00 0.00 H new ATOM 0 HA VAL B 2 -28.865 10.011 -3.631 1.00 0.00 H new ATOM 0 HB VAL B 2 -30.433 8.595 -2.702 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -29.185 6.403 -3.144 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -28.808 7.674 -4.332 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -27.659 7.311 -3.023 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -29.956 6.864 -1.002 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -28.493 7.771 -0.549 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -30.097 8.516 -0.356 1.00 0.00 H new ATOM 347 N ASN B 3 -29.016 12.184 -1.877 1.00 0.00 N ATOM 348 CA ASN B 3 -29.858 13.347 -2.189 1.00 0.00 C ATOM 349 C ASN B 3 -30.488 13.182 -3.597 1.00 0.00 C ATOM 350 O ASN B 3 -29.982 12.439 -4.447 1.00 0.00 O ATOM 351 CB ASN B 3 -29.152 14.693 -1.871 1.00 0.00 C ATOM 352 CG ASN B 3 -28.557 15.505 -3.019 1.00 0.00 C ATOM 353 OD1 ASN B 3 -28.758 15.293 -4.197 1.00 0.00 O ATOM 354 ND2 ASN B 3 -27.756 16.494 -2.731 1.00 0.00 N ATOM 0 H ASN B 3 -28.045 12.383 -1.638 1.00 0.00 H new ATOM 0 HA ASN B 3 -30.713 13.390 -1.514 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -29.872 15.329 -1.357 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -28.349 14.485 -1.164 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -27.335 17.044 -3.480 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -27.551 16.717 -1.757 1.00 0.00 H new ATOM 361 N GLN B 4 -31.663 13.776 -3.793 1.00 0.00 N ATOM 362 CA GLN B 4 -32.575 13.438 -4.888 1.00 0.00 C ATOM 363 C GLN B 4 -32.229 14.134 -6.219 1.00 0.00 C ATOM 364 O GLN B 4 -31.613 15.193 -6.256 1.00 0.00 O ATOM 365 CB GLN B 4 -34.031 13.703 -4.452 1.00 0.00 C ATOM 366 CG GLN B 4 -34.472 12.858 -3.236 1.00 0.00 C ATOM 367 CD GLN B 4 -33.824 13.271 -1.912 1.00 0.00 C ATOM 368 OE1 GLN B 4 -33.568 14.433 -1.651 1.00 0.00 O ATOM 369 NE2 GLN B 4 -33.477 12.345 -1.047 1.00 0.00 N ATOM 0 H GLN B 4 -32.015 14.517 -3.187 1.00 0.00 H new ATOM 0 HA GLN B 4 -32.455 12.375 -5.096 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -34.143 14.760 -4.210 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -34.697 13.495 -5.290 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -35.555 12.927 -3.134 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -34.237 11.812 -3.431 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -33.680 11.364 -1.241 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -33.005 12.607 -0.181 1.00 0.00 H new ATOM 378 N HIS B 5 -32.693 13.543 -7.325 1.00 0.00 N ATOM 379 CA HIS B 5 -32.342 13.905 -8.712 1.00 0.00 C ATOM 380 C HIS B 5 -32.805 15.299 -9.191 1.00 0.00 C ATOM 381 O HIS B 5 -32.452 15.733 -10.284 1.00 0.00 O ATOM 382 CB HIS B 5 -32.925 12.810 -9.631 1.00 0.00 C ATOM 383 CG HIS B 5 -32.280 12.723 -10.992 1.00 0.00 C ATOM 384 ND1 HIS B 5 -31.163 11.943 -11.285 1.00 0.00 N ATOM 385 CD2 HIS B 5 -32.619 13.445 -12.100 1.00 0.00 C ATOM 386 CE1 HIS B 5 -30.843 12.232 -12.555 1.00 0.00 C ATOM 387 NE2 HIS B 5 -31.692 13.139 -13.069 1.00 0.00 N ATOM 0 H HIS B 5 -33.352 12.766 -7.282 1.00 0.00 H new ATOM 0 HA HIS B 5 -31.255 13.967 -8.753 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -32.825 11.845 -9.134 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -33.992 12.993 -9.760 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -33.453 14.124 -12.197 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -30.015 11.795 -13.093 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -31.655 13.531 -14.010 1.00 0.00 H new ATOM 395 N LEU B 6 -33.653 16.004 -8.441 1.00 0.00 N ATOM 396 CA LEU B 6 -34.303 17.216 -8.945 1.00 0.00 C ATOM 397 C LEU B 6 -33.333 18.411 -9.005 1.00 0.00 C ATOM 398 O LEU B 6 -32.954 18.964 -7.980 1.00 0.00 O ATOM 399 CB LEU B 6 -35.567 17.535 -8.117 1.00 0.00 C ATOM 400 CG LEU B 6 -36.658 16.445 -8.151 1.00 0.00 C ATOM 401 CD1 LEU B 6 -37.745 16.765 -7.125 1.00 0.00 C ATOM 402 CD2 LEU B 6 -37.320 16.331 -9.527 1.00 0.00 C ATOM 0 H LEU B 6 -33.906 15.758 -7.484 1.00 0.00 H new ATOM 0 HA LEU B 6 -34.614 17.027 -9.972 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -35.272 17.701 -7.081 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -35.996 18.469 -8.480 1.00 0.00 H new ATOM 0 HG LEU B 6 -36.168 15.499 -7.920 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -38.512 15.991 -7.154 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -37.305 16.802 -6.128 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -38.194 17.730 -7.360 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -38.081 15.551 -9.501 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -37.784 17.282 -9.787 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -36.567 16.079 -10.273 1.00 0.00 H new ATOM 414 N CYS B 7 -33.047 18.898 -10.216 1.00 0.00 N ATOM 415 CA CYS B 7 -32.468 20.233 -10.439 1.00 0.00 C ATOM 416 C CYS B 7 -33.346 21.370 -9.842 1.00 0.00 C ATOM 417 O CYS B 7 -32.862 22.470 -9.584 1.00 0.00 O ATOM 418 CB CYS B 7 -32.259 20.386 -11.960 1.00 0.00 C ATOM 419 SG CYS B 7 -31.750 22.023 -12.563 1.00 0.00 S ATOM 0 H CYS B 7 -33.211 18.376 -11.077 1.00 0.00 H new ATOM 0 HA CYS B 7 -31.515 20.322 -9.917 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -31.508 19.661 -12.273 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -33.190 20.116 -12.459 1.00 0.00 H new ATOM 424 N GLY B 8 -34.639 21.101 -9.605 1.00 0.00 N ATOM 425 CA GLY B 8 -35.589 22.026 -8.984 1.00 0.00 C ATOM 426 C GLY B 8 -35.460 22.182 -7.460 1.00 0.00 C ATOM 427 O GLY B 8 -34.669 21.529 -6.782 1.00 0.00 O ATOM 0 H GLY B 8 -35.062 20.205 -9.849 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -35.468 23.007 -9.444 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -36.600 21.689 -9.213 1.00 0.00 H new ATOM 431 N SER B 9 -36.301 23.065 -6.915 1.00 0.00 N ATOM 432 CA SER B 9 -36.197 23.604 -5.549 1.00 0.00 C ATOM 433 C SER B 9 -36.210 22.567 -4.418 1.00 0.00 C ATOM 434 O SER B 9 -35.654 22.839 -3.356 1.00 0.00 O ATOM 435 CB SER B 9 -37.365 24.569 -5.303 1.00 0.00 C ATOM 436 OG SER B 9 -37.486 25.496 -6.367 1.00 0.00 O ATOM 0 H SER B 9 -37.101 23.439 -7.426 1.00 0.00 H new ATOM 0 HA SER B 9 -35.219 24.085 -5.513 1.00 0.00 H new ATOM 0 HB2 SER B 9 -38.292 24.005 -5.199 1.00 0.00 H new ATOM 0 HB3 SER B 9 -37.210 25.103 -4.366 1.00 0.00 H new ATOM 0 HG SER B 9 -38.237 26.100 -6.191 1.00 0.00 H new ATOM 442 N HIS B 10 -36.854 21.412 -4.612 1.00 0.00 N ATOM 443 CA HIS B 10 -37.268 20.500 -3.537 1.00 0.00 C ATOM 444 C HIS B 10 -36.143 20.069 -2.591 1.00 0.00 C ATOM 445 O HIS B 10 -36.221 20.383 -1.404 1.00 0.00 O ATOM 446 CB HIS B 10 -37.990 19.289 -4.142 1.00 0.00 C ATOM 447 CG HIS B 10 -39.204 19.668 -4.954 1.00 0.00 C ATOM 448 ND1 HIS B 10 -39.177 20.291 -6.204 1.00 0.00 N ATOM 449 CD2 HIS B 10 -40.502 19.505 -4.567 1.00 0.00 C ATOM 450 CE1 HIS B 10 -40.460 20.476 -6.548 1.00 0.00 C ATOM 451 NE2 HIS B 10 -41.277 20.016 -5.585 1.00 0.00 N ATOM 0 H HIS B 10 -37.108 21.076 -5.541 1.00 0.00 H new ATOM 0 HA HIS B 10 -37.951 21.063 -2.901 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -37.295 18.738 -4.775 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -38.293 18.616 -3.340 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -40.852 19.063 -3.646 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -40.791 20.931 -7.470 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -42.297 20.041 -5.605 1.00 0.00 H new ATOM 459 N LEU B 11 -35.100 19.383 -3.083 1.00 0.00 N ATOM 460 CA LEU B 11 -33.984 18.983 -2.215 1.00 0.00 C ATOM 461 C LEU B 11 -32.943 20.088 -2.026 1.00 0.00 C ATOM 462 O LEU B 11 -32.367 20.162 -0.946 1.00 0.00 O ATOM 463 CB LEU B 11 -33.403 17.603 -2.586 1.00 0.00 C ATOM 464 CG LEU B 11 -32.472 17.417 -3.797 1.00 0.00 C ATOM 465 CD1 LEU B 11 -33.132 17.866 -5.092 1.00 0.00 C ATOM 466 CD2 LEU B 11 -31.088 18.049 -3.666 1.00 0.00 C ATOM 0 H LEU B 11 -35.007 19.099 -4.058 1.00 0.00 H new ATOM 0 HA LEU B 11 -34.403 18.842 -1.219 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -32.860 17.244 -1.712 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -34.250 16.933 -2.733 1.00 0.00 H new ATOM 0 HG LEU B 11 -32.300 16.341 -3.825 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -32.442 17.718 -5.922 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -34.035 17.280 -5.262 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -33.393 18.922 -5.020 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -30.514 17.859 -4.573 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -31.191 19.124 -3.521 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -30.569 17.615 -2.811 1.00 0.00 H new ATOM 478 N VAL B 12 -32.734 21.001 -2.986 1.00 0.00 N ATOM 479 CA VAL B 12 -31.741 22.086 -2.809 1.00 0.00 C ATOM 480 C VAL B 12 -32.130 23.039 -1.672 1.00 0.00 C ATOM 481 O VAL B 12 -31.251 23.507 -0.952 1.00 0.00 O ATOM 482 CB VAL B 12 -31.427 22.851 -4.111 1.00 0.00 C ATOM 483 CG1 VAL B 12 -30.861 21.914 -5.184 1.00 0.00 C ATOM 484 CG2 VAL B 12 -32.625 23.599 -4.696 1.00 0.00 C ATOM 0 H VAL B 12 -33.226 21.016 -3.879 1.00 0.00 H new ATOM 0 HA VAL B 12 -30.813 21.590 -2.523 1.00 0.00 H new ATOM 0 HB VAL B 12 -30.683 23.595 -3.824 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -30.650 22.483 -6.089 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -29.941 21.457 -4.820 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -31.589 21.134 -5.407 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -32.323 24.111 -5.610 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -33.421 22.890 -4.923 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -32.986 24.330 -3.973 1.00 0.00 H new ATOM 494 N GLU B 13 -33.431 23.234 -1.428 1.00 0.00 N ATOM 495 CA GLU B 13 -33.946 23.923 -0.242 1.00 0.00 C ATOM 496 C GLU B 13 -33.573 23.200 1.064 1.00 0.00 C ATOM 497 O GLU B 13 -33.296 23.855 2.065 1.00 0.00 O ATOM 498 CB GLU B 13 -35.474 24.062 -0.393 1.00 0.00 C ATOM 499 CG GLU B 13 -36.210 24.685 0.807 1.00 0.00 C ATOM 500 CD GLU B 13 -35.813 26.128 1.117 1.00 0.00 C ATOM 501 OE1 GLU B 13 -34.932 26.773 0.567 1.00 0.00 O ATOM 502 OE2 GLU B 13 -36.552 26.711 2.079 1.00 0.00 O ATOM 0 H GLU B 13 -34.165 22.912 -2.059 1.00 0.00 H new ATOM 0 HA GLU B 13 -33.485 24.909 -0.174 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -35.680 24.667 -1.276 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -35.894 23.073 -0.580 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -37.283 24.650 0.617 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -36.023 24.073 1.689 1.00 0.00 H new ATOM 510 N ALA B 14 -33.535 21.863 1.066 1.00 0.00 N ATOM 511 CA ALA B 14 -33.074 21.083 2.212 1.00 0.00 C ATOM 512 C ALA B 14 -31.543 21.138 2.378 1.00 0.00 C ATOM 513 O ALA B 14 -31.073 21.218 3.509 1.00 0.00 O ATOM 514 CB ALA B 14 -33.587 19.642 2.087 1.00 0.00 C ATOM 0 H ALA B 14 -33.824 21.294 0.270 1.00 0.00 H new ATOM 0 HA ALA B 14 -33.485 21.525 3.119 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -33.244 19.058 2.941 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -34.677 19.645 2.063 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -33.205 19.198 1.168 1.00 0.00 H new ATOM 520 N LEU B 15 -30.758 21.160 1.289 1.00 0.00 N ATOM 521 CA LEU B 15 -29.283 21.221 1.335 1.00 0.00 C ATOM 522 C LEU B 15 -28.728 22.443 2.076 1.00 0.00 C ATOM 523 O LEU B 15 -27.631 22.363 2.621 1.00 0.00 O ATOM 524 CB LEU B 15 -28.676 21.163 -0.078 1.00 0.00 C ATOM 525 CG LEU B 15 -28.979 19.889 -0.880 1.00 0.00 C ATOM 526 CD1 LEU B 15 -28.244 19.956 -2.217 1.00 0.00 C ATOM 527 CD2 LEU B 15 -28.609 18.607 -0.134 1.00 0.00 C ATOM 0 H LEU B 15 -31.131 21.136 0.340 1.00 0.00 H new ATOM 0 HA LEU B 15 -28.986 20.341 1.906 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -29.037 22.021 -0.644 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -27.594 21.269 0.006 1.00 0.00 H new ATOM 0 HG LEU B 15 -30.057 19.848 -1.038 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -28.454 19.055 -2.793 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -28.582 20.830 -2.774 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -27.171 20.031 -2.039 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -28.848 17.743 -0.754 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -27.542 18.610 0.088 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -29.173 18.552 0.797 1.00 0.00 H new ATOM 539 N TYR B 16 -29.496 23.528 2.172 1.00 0.00 N ATOM 540 CA TYR B 16 -29.195 24.663 3.049 1.00 0.00 C ATOM 541 C TYR B 16 -28.907 24.221 4.499 1.00 0.00 C ATOM 542 O TYR B 16 -27.924 24.683 5.079 1.00 0.00 O ATOM 543 CB TYR B 16 -30.380 25.639 2.930 1.00 0.00 C ATOM 544 CG TYR B 16 -30.437 26.894 3.790 1.00 0.00 C ATOM 545 CD1 TYR B 16 -29.303 27.450 4.420 1.00 0.00 C ATOM 546 CD2 TYR B 16 -31.686 27.534 3.929 1.00 0.00 C ATOM 547 CE1 TYR B 16 -29.420 28.619 5.196 1.00 0.00 C ATOM 548 CE2 TYR B 16 -31.808 28.707 4.696 1.00 0.00 C ATOM 549 CZ TYR B 16 -30.675 29.250 5.333 1.00 0.00 C ATOM 550 OH TYR B 16 -30.798 30.379 6.077 1.00 0.00 O ATOM 0 H TYR B 16 -30.356 23.646 1.637 1.00 0.00 H new ATOM 0 HA TYR B 16 -28.276 25.161 2.741 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -30.429 25.960 1.889 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -31.287 25.069 3.131 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -28.339 26.976 4.306 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -32.557 27.120 3.442 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -28.551 29.032 5.686 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -32.769 29.190 4.796 1.00 0.00 H new ATOM 0 HH TYR B 16 -31.730 30.680 6.063 1.00 0.00 H new ATOM 560 N LEU B 17 -29.704 23.290 5.040 1.00 0.00 N ATOM 561 CA LEU B 17 -29.553 22.720 6.385 1.00 0.00 C ATOM 562 C LEU B 17 -28.811 21.372 6.375 1.00 0.00 C ATOM 563 O LEU B 17 -27.952 21.119 7.212 1.00 0.00 O ATOM 564 CB LEU B 17 -30.943 22.532 7.027 1.00 0.00 C ATOM 565 CG LEU B 17 -31.813 23.804 7.109 1.00 0.00 C ATOM 566 CD1 LEU B 17 -32.778 23.928 5.922 1.00 0.00 C ATOM 567 CD2 LEU B 17 -32.671 23.774 8.376 1.00 0.00 C ATOM 0 H LEU B 17 -30.500 22.899 4.535 1.00 0.00 H new ATOM 0 HA LEU B 17 -28.954 23.421 6.967 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -31.487 21.777 6.460 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -30.809 22.139 8.035 1.00 0.00 H new ATOM 0 HG LEU B 17 -31.122 24.647 7.108 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -33.368 24.839 6.026 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -32.209 23.968 4.993 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -33.444 23.065 5.903 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -33.281 24.676 8.424 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -33.320 22.898 8.356 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -32.024 23.726 9.252 1.00 0.00 H new ATOM 579 N VAL B 18 -29.135 20.494 5.419 1.00 0.00 N ATOM 580 CA VAL B 18 -28.589 19.128 5.321 1.00 0.00 C ATOM 581 C VAL B 18 -27.091 19.131 5.005 1.00 0.00 C ATOM 582 O VAL B 18 -26.367 18.262 5.478 1.00 0.00 O ATOM 583 CB VAL B 18 -29.398 18.303 4.297 1.00 0.00 C ATOM 584 CG1 VAL B 18 -28.792 16.928 3.992 1.00 0.00 C ATOM 585 CG2 VAL B 18 -30.828 18.070 4.804 1.00 0.00 C ATOM 0 H VAL B 18 -29.797 20.714 4.675 1.00 0.00 H new ATOM 0 HA VAL B 18 -28.691 18.650 6.295 1.00 0.00 H new ATOM 0 HB VAL B 18 -29.384 18.895 3.382 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -29.416 16.408 3.265 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -27.789 17.055 3.584 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -28.739 16.342 4.910 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -31.384 17.487 4.070 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -30.795 17.527 5.749 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -31.322 19.030 4.954 1.00 0.00 H new ATOM 595 N CYS B 19 -26.592 20.141 4.287 1.00 0.00 N ATOM 596 CA CYS B 19 -25.156 20.366 4.091 1.00 0.00 C ATOM 597 C CYS B 19 -24.530 21.202 5.237 1.00 0.00 C ATOM 598 O CYS B 19 -23.553 21.931 5.053 1.00 0.00 O ATOM 599 CB CYS B 19 -24.934 20.917 2.675 1.00 0.00 C ATOM 600 SG CYS B 19 -23.399 20.384 1.875 1.00 0.00 S ATOM 0 H CYS B 19 -27.179 20.833 3.821 1.00 0.00 H new ATOM 0 HA CYS B 19 -24.611 19.424 4.153 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -25.775 20.617 2.049 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -24.943 22.006 2.720 1.00 0.00 H new ATOM 605 N GLY B 20 -25.113 21.137 6.439 1.00 0.00 N ATOM 606 CA GLY B 20 -24.612 21.741 7.672 1.00 0.00 C ATOM 607 C GLY B 20 -24.948 23.224 7.830 1.00 0.00 C ATOM 608 O GLY B 20 -25.788 23.582 8.647 1.00 0.00 O ATOM 0 H GLY B 20 -25.990 20.636 6.582 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -25.022 21.195 8.522 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -23.529 21.620 7.708 1.00 0.00 H new ATOM 612 N GLU B 21 -24.220 24.096 7.124 1.00 0.00 N ATOM 613 CA GLU B 21 -24.174 25.542 7.426 1.00 0.00 C ATOM 614 C GLU B 21 -24.083 26.453 6.185 1.00 0.00 C ATOM 615 O GLU B 21 -23.894 27.660 6.321 1.00 0.00 O ATOM 616 CB GLU B 21 -22.974 25.836 8.361 1.00 0.00 C ATOM 617 CG GLU B 21 -22.923 25.044 9.681 1.00 0.00 C ATOM 618 CD GLU B 21 -24.109 25.306 10.607 1.00 0.00 C ATOM 619 OE1 GLU B 21 -24.841 26.283 10.573 1.00 0.00 O ATOM 620 OE2 GLU B 21 -24.288 24.371 11.560 1.00 0.00 O ATOM 0 H GLU B 21 -23.644 23.826 6.327 1.00 0.00 H new ATOM 0 HA GLU B 21 -25.124 25.776 7.906 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -22.055 25.639 7.809 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -22.980 26.899 8.601 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -22.881 23.979 9.453 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -22.002 25.293 10.207 1.00 0.00 H new ATOM 628 N ARG B 22 -24.130 25.898 4.965 1.00 0.00 N ATOM 629 CA ARG B 22 -23.501 26.530 3.783 1.00 0.00 C ATOM 630 C ARG B 22 -24.419 26.902 2.612 1.00 0.00 C ATOM 631 O ARG B 22 -23.922 27.368 1.590 1.00 0.00 O ATOM 632 CB ARG B 22 -22.233 25.741 3.397 1.00 0.00 C ATOM 633 CG ARG B 22 -22.454 24.284 2.943 1.00 0.00 C ATOM 634 CD ARG B 22 -22.941 24.114 1.503 1.00 0.00 C ATOM 635 NE ARG B 22 -21.992 24.696 0.536 1.00 0.00 N ATOM 636 CZ ARG B 22 -22.304 25.401 -0.534 1.00 0.00 C ATOM 637 NH1 ARG B 22 -23.523 25.573 -0.934 1.00 0.00 N ATOM 638 NH2 ARG B 22 -21.377 25.958 -1.257 1.00 0.00 N ATOM 0 H ARG B 22 -24.596 25.013 4.765 1.00 0.00 H new ATOM 0 HA ARG B 22 -23.211 27.534 4.094 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -21.726 26.277 2.595 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -21.558 25.735 4.253 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -21.517 23.739 3.059 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -23.178 23.819 3.611 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -23.077 23.054 1.287 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -23.915 24.590 1.389 1.00 0.00 H new ATOM 0 HE ARG B 22 -21.000 24.538 0.711 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -24.294 25.154 -0.414 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -23.712 26.128 -1.769 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -20.396 25.852 -0.999 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -21.631 26.501 -2.082 1.00 0.00 H new ATOM 652 N GLY B 23 -25.737 26.742 2.750 1.00 0.00 N ATOM 653 CA GLY B 23 -26.704 27.157 1.720 1.00 0.00 C ATOM 654 C GLY B 23 -26.712 26.283 0.456 1.00 0.00 C ATOM 655 O GLY B 23 -25.989 25.293 0.348 1.00 0.00 O ATOM 0 H GLY B 23 -26.167 26.323 3.574 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -27.703 27.151 2.156 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -26.488 28.186 1.432 1.00 0.00 H new ATOM 659 N PHE B 24 -27.544 26.648 -0.521 1.00 0.00 N ATOM 660 CA PHE B 24 -27.722 25.902 -1.780 1.00 0.00 C ATOM 661 C PHE B 24 -26.664 26.204 -2.860 1.00 0.00 C ATOM 662 O PHE B 24 -26.175 25.285 -3.513 1.00 0.00 O ATOM 663 CB PHE B 24 -29.147 26.126 -2.338 1.00 0.00 C ATOM 664 CG PHE B 24 -29.937 27.268 -1.718 1.00 0.00 C ATOM 665 CD1 PHE B 24 -30.921 27.000 -0.747 1.00 0.00 C ATOM 666 CD2 PHE B 24 -29.643 28.601 -2.062 1.00 0.00 C ATOM 667 CE1 PHE B 24 -31.600 28.057 -0.117 1.00 0.00 C ATOM 668 CE2 PHE B 24 -30.314 29.659 -1.423 1.00 0.00 C ATOM 669 CZ PHE B 24 -31.290 29.387 -0.449 1.00 0.00 C ATOM 0 H PHE B 24 -28.126 27.484 -0.464 1.00 0.00 H new ATOM 0 HA PHE B 24 -27.580 24.852 -1.523 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -29.071 26.304 -3.411 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -29.715 25.205 -2.207 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -31.155 25.979 -0.485 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -28.901 28.812 -2.818 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -32.359 27.847 0.622 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -30.079 30.681 -1.681 1.00 0.00 H new ATOM 0 HZ PHE B 24 -31.802 30.200 0.044 1.00 0.00 H new ATOM 679 N PHE B 25 -26.327 27.478 -3.096 1.00 0.00 N ATOM 680 CA PHE B 25 -25.513 27.903 -4.252 1.00 0.00 C ATOM 681 C PHE B 25 -23.994 27.695 -4.077 1.00 0.00 C ATOM 682 O PHE B 25 -23.501 27.408 -2.987 1.00 0.00 O ATOM 683 CB PHE B 25 -25.888 29.341 -4.659 1.00 0.00 C ATOM 684 CG PHE B 25 -26.089 30.342 -3.533 1.00 0.00 C ATOM 685 CD1 PHE B 25 -27.297 31.063 -3.452 1.00 0.00 C ATOM 686 CD2 PHE B 25 -25.080 30.571 -2.578 1.00 0.00 C ATOM 687 CE1 PHE B 25 -27.500 31.994 -2.418 1.00 0.00 C ATOM 688 CE2 PHE B 25 -25.285 31.499 -1.543 1.00 0.00 C ATOM 689 CZ PHE B 25 -26.494 32.210 -1.461 1.00 0.00 C ATOM 0 H PHE B 25 -26.610 28.249 -2.491 1.00 0.00 H new ATOM 0 HA PHE B 25 -25.761 27.236 -5.078 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -25.107 29.722 -5.317 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -26.806 29.300 -5.245 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -28.071 30.900 -4.188 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -24.146 30.032 -2.641 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -28.428 32.543 -2.359 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -24.511 31.666 -0.809 1.00 0.00 H new ATOM 0 HZ PHE B 25 -26.650 32.922 -0.664 1.00 0.00 H new ATOM 699 N TYR B 26 -23.228 27.808 -5.170 1.00 0.00 N ATOM 700 CA TYR B 26 -21.815 27.403 -5.216 1.00 0.00 C ATOM 701 C TYR B 26 -20.906 28.129 -4.208 1.00 0.00 C ATOM 702 O TYR B 26 -20.134 27.469 -3.516 1.00 0.00 O ATOM 703 CB TYR B 26 -21.276 27.588 -6.646 1.00 0.00 C ATOM 704 CG TYR B 26 -22.064 26.882 -7.740 1.00 0.00 C ATOM 705 CD1 TYR B 26 -22.351 25.509 -7.622 1.00 0.00 C ATOM 706 CD2 TYR B 26 -22.514 27.594 -8.872 1.00 0.00 C ATOM 707 CE1 TYR B 26 -23.091 24.851 -8.621 1.00 0.00 C ATOM 708 CE2 TYR B 26 -23.249 26.936 -9.880 1.00 0.00 C ATOM 709 CZ TYR B 26 -23.542 25.560 -9.752 1.00 0.00 C ATOM 710 OH TYR B 26 -24.187 24.891 -10.741 1.00 0.00 O ATOM 0 H TYR B 26 -23.572 28.185 -6.053 1.00 0.00 H new ATOM 0 HA TYR B 26 -21.791 26.354 -4.922 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -21.251 28.654 -6.871 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -20.246 27.232 -6.676 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -22.002 24.959 -6.761 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -22.295 28.647 -8.967 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -23.314 23.799 -8.521 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -23.587 27.483 -10.748 1.00 0.00 H new ATOM 0 HH TYR B 26 -24.436 25.518 -11.452 1.00 0.00 H new