USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 291 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 12 SER OG : rot -132:sc= 0.567 USER MOD Set 1.2: B 3 ASN : amide:sc= 0.619 K(o=1.2,f=0.66) USER MOD Single : A 5 GLN : amide:sc= 0.782 K(o=0.78,f=-0.022) 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0302 X(o=-0.03,f=-0.03) USER MOD Single : A 18 ASN : amide:sc= 0.653 K(o=0.65,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.219 K(o=0.22,f=-0.57) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.745 K(o=0.75,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0811 X(o=-0.081,f=-0.4) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.051 -0.724 -3.443 1.00 0.00 N ATOM 11 CA ILE A 2 -0.616 0.395 -4.310 1.00 0.00 C ATOM 12 C ILE A 2 -0.937 1.784 -3.724 1.00 0.00 C ATOM 13 O ILE A 2 -0.063 2.648 -3.662 1.00 0.00 O ATOM 14 CB ILE A 2 -1.160 0.136 -5.743 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.758 1.130 -6.851 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.693 -0.016 -5.804 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.686 1.630 -6.815 1.00 0.00 C ATOM 0 HA ILE A 2 0.472 0.422 -4.366 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.654 -0.805 -5.959 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.933 0.656 -7.817 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.421 1.993 -6.795 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.000 -0.194 -6.834 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.000 -0.857 -5.183 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.164 0.896 -5.438 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.852 2.322 -7.641 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.871 2.141 -5.870 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.367 0.784 -6.908 1.00 0.00 H new ATOM 29 N VAL A 3 -2.147 1.997 -3.194 1.00 0.00 N ATOM 30 CA VAL A 3 -2.575 3.279 -2.579 1.00 0.00 C ATOM 31 C VAL A 3 -1.713 3.607 -1.357 1.00 0.00 C ATOM 32 O VAL A 3 -1.154 4.691 -1.215 1.00 0.00 O ATOM 33 CB VAL A 3 -4.059 3.209 -2.151 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.588 4.581 -1.726 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.949 2.668 -3.272 1.00 0.00 C ATOM 0 H VAL A 3 -2.873 1.281 -3.175 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.452 4.064 -3.326 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.097 2.527 -1.302 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.634 4.493 -1.432 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.004 4.951 -0.883 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.503 5.278 -2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.984 2.635 -2.931 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.875 3.320 -4.142 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.623 1.663 -3.542 1.00 0.00 H new ATOM 45 N GLU A 4 -1.525 2.607 -0.511 1.00 0.00 N ATOM 46 CA GLU A 4 -0.670 2.631 0.688 1.00 0.00 C ATOM 47 C GLU A 4 0.853 2.700 0.415 1.00 0.00 C ATOM 48 O GLU A 4 1.650 2.612 1.351 1.00 0.00 O ATOM 49 CB GLU A 4 -1.028 1.423 1.568 1.00 0.00 C ATOM 50 CG GLU A 4 -0.812 0.110 0.802 1.00 0.00 C ATOM 51 CD GLU A 4 -0.942 -1.144 1.686 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.776 -1.174 2.625 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.229 -2.137 1.404 1.00 0.00 O1- ATOM 0 H GLU A 4 -1.984 1.705 -0.640 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.880 3.568 1.204 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.415 1.429 2.469 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.067 1.496 1.889 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.536 0.049 -0.010 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.178 0.123 0.346 1.00 0.00 H new ATOM 60 N GLN A 5 1.280 2.850 -0.844 1.00 0.00 N ATOM 61 CA GLN A 5 2.687 3.042 -1.237 1.00 0.00 C ATOM 62 C GLN A 5 2.905 4.270 -2.137 1.00 0.00 C ATOM 63 O GLN A 5 3.960 4.896 -2.045 1.00 0.00 O ATOM 64 CB GLN A 5 3.209 1.761 -1.912 1.00 0.00 C ATOM 65 CG GLN A 5 3.372 0.568 -0.952 1.00 0.00 C ATOM 66 CD GLN A 5 4.494 0.753 0.070 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.634 0.359 -0.138 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.228 1.354 1.211 1.00 0.00 N ATOM 0 H GLN A 5 0.643 2.841 -1.641 1.00 0.00 H new ATOM 0 HA GLN A 5 3.256 3.239 -0.328 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.524 1.479 -2.712 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.172 1.974 -2.377 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.433 0.407 -0.423 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.567 -0.332 -1.535 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.284 1.689 1.403 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.966 1.484 1.903 1.00 0.00 H new ATOM 77 N CYS A 6 1.919 4.640 -2.964 1.00 0.00 N ATOM 78 CA CYS A 6 1.985 5.798 -3.866 1.00 0.00 C ATOM 79 C CYS A 6 1.070 6.985 -3.499 1.00 0.00 C ATOM 80 O CYS A 6 1.335 8.096 -3.962 1.00 0.00 O ATOM 81 CB CYS A 6 1.678 5.314 -5.283 1.00 0.00 C ATOM 82 SG CYS A 6 2.981 4.334 -6.071 1.00 0.00 S ATOM 0 H CYS A 6 1.036 4.133 -3.026 1.00 0.00 H new ATOM 0 HA CYS A 6 2.994 6.201 -3.775 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.766 4.718 -5.255 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.472 6.183 -5.908 1.00 0.00 H new ATOM 87 N CYS A 7 0.021 6.786 -2.685 1.00 0.00 N ATOM 88 CA CYS A 7 -0.907 7.865 -2.294 1.00 0.00 C ATOM 89 C CYS A 7 -0.677 8.371 -0.858 1.00 0.00 C ATOM 90 O CYS A 7 -0.758 9.576 -0.608 1.00 0.00 O ATOM 91 CB CYS A 7 -2.356 7.411 -2.517 1.00 0.00 C ATOM 92 SG CYS A 7 -3.607 8.674 -2.144 1.00 0.00 S ATOM 0 H CYS A 7 -0.209 5.879 -2.280 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.703 8.722 -2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.470 7.100 -3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.548 6.534 -1.899 1.00 0.00 H new ATOM 97 N THR A 8 -0.347 7.480 0.086 1.00 0.00 N ATOM 98 CA THR A 8 -0.021 7.864 1.479 1.00 0.00 C ATOM 99 C THR A 8 1.376 8.502 1.610 1.00 0.00 C ATOM 100 O THR A 8 1.629 9.296 2.519 1.00 0.00 O ATOM 101 CB THR A 8 -0.210 6.667 2.424 1.00 0.00 C ATOM 102 OG1 THR A 8 -0.310 7.104 3.762 1.00 0.00 O ATOM 103 CG2 THR A 8 0.932 5.658 2.341 1.00 0.00 C ATOM 0 H THR A 8 -0.297 6.476 -0.086 1.00 0.00 H new ATOM 0 HA THR A 8 -0.723 8.642 1.779 1.00 0.00 H new ATOM 0 HB THR A 8 -1.129 6.176 2.104 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.432 6.330 4.351 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.742 4.836 3.031 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.002 5.270 1.325 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.869 6.146 2.608 1.00 0.00 H new ATOM 111 N SER A 9 2.275 8.187 0.672 1.00 0.00 N ATOM 112 CA SER A 9 3.608 8.781 0.506 1.00 0.00 C ATOM 113 C SER A 9 4.034 8.733 -0.971 1.00 0.00 C ATOM 114 O SER A 9 3.388 8.069 -1.784 1.00 0.00 O ATOM 115 CB SER A 9 4.621 8.046 1.390 1.00 0.00 C ATOM 116 OG SER A 9 5.826 8.791 1.480 1.00 0.00 O ATOM 0 H SER A 9 2.083 7.473 -0.030 1.00 0.00 H new ATOM 0 HA SER A 9 3.573 9.826 0.815 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.203 7.895 2.385 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.826 7.058 0.977 1.00 0.00 H new ATOM 0 HG SER A 9 6.465 8.312 2.049 1.00 0.00 H new ATOM 122 N ILE A 10 5.113 9.431 -1.334 1.00 0.00 N ATOM 123 CA ILE A 10 5.622 9.524 -2.714 1.00 0.00 C ATOM 124 C ILE A 10 6.174 8.173 -3.209 1.00 0.00 C ATOM 125 O ILE A 10 6.850 7.454 -2.468 1.00 0.00 O ATOM 126 CB ILE A 10 6.679 10.653 -2.821 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.014 12.011 -2.501 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.334 10.690 -4.212 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.908 13.249 -2.645 1.00 0.00 C ATOM 0 H ILE A 10 5.673 9.961 -0.666 1.00 0.00 H new ATOM 0 HA ILE A 10 4.789 9.778 -3.369 1.00 0.00 H new ATOM 0 HB ILE A 10 7.469 10.452 -2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.151 12.133 -3.155 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.637 11.976 -1.479 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.069 11.494 -4.247 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.828 9.738 -4.407 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.570 10.863 -4.970 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.335 14.142 -2.395 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.760 13.163 -1.970 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.265 13.322 -3.672 1.00 0.00 H new ATOM 141 N CYS A 11 5.948 7.874 -4.493 1.00 0.00 N ATOM 142 CA CYS A 11 6.600 6.786 -5.229 1.00 0.00 C ATOM 143 C CYS A 11 7.116 7.253 -6.609 1.00 0.00 C ATOM 144 O CYS A 11 6.801 8.356 -7.067 1.00 0.00 O ATOM 145 CB CYS A 11 5.631 5.598 -5.326 1.00 0.00 C ATOM 146 SG CYS A 11 4.353 5.739 -6.602 1.00 0.00 S ATOM 0 H CYS A 11 5.286 8.398 -5.066 1.00 0.00 H new ATOM 0 HA CYS A 11 7.488 6.462 -4.685 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.210 4.694 -5.514 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.143 5.469 -4.360 1.00 0.00 H new ATOM 151 N SER A 12 7.907 6.403 -7.273 1.00 0.00 N ATOM 152 CA SER A 12 8.532 6.662 -8.583 1.00 0.00 C ATOM 153 C SER A 12 7.965 5.738 -9.666 1.00 0.00 C ATOM 154 O SER A 12 7.472 4.649 -9.366 1.00 0.00 O ATOM 155 CB SER A 12 10.055 6.472 -8.497 1.00 0.00 C ATOM 156 OG SER A 12 10.630 7.295 -7.493 1.00 0.00 O ATOM 0 H SER A 12 8.140 5.482 -6.903 1.00 0.00 H new ATOM 0 HA SER A 12 8.307 7.693 -8.855 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.280 5.427 -8.284 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.506 6.705 -9.461 1.00 0.00 H new ATOM 0 HG SER A 12 11.411 7.760 -7.859 1.00 0.00 H new ATOM 162 N LEU A 13 8.107 6.109 -10.944 1.00 0.00 N ATOM 163 CA LEU A 13 7.663 5.288 -12.080 1.00 0.00 C ATOM 164 C LEU A 13 8.300 3.884 -12.112 1.00 0.00 C ATOM 165 O LEU A 13 7.652 2.914 -12.501 1.00 0.00 O ATOM 166 CB LEU A 13 7.862 6.060 -13.398 1.00 0.00 C ATOM 167 CG LEU A 13 9.296 6.174 -13.954 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.239 6.735 -15.374 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.190 7.097 -13.125 1.00 0.00 C ATOM 0 H LEU A 13 8.535 6.992 -11.222 1.00 0.00 H new ATOM 0 HA LEU A 13 6.597 5.100 -11.949 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.244 5.586 -14.160 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.476 7.070 -13.257 1.00 0.00 H new ATOM 0 HG LEU A 13 9.723 5.172 -13.924 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.250 6.818 -15.773 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.653 6.067 -16.006 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.773 7.720 -15.358 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.185 7.134 -13.568 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.762 8.099 -13.109 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.261 6.716 -12.106 1.00 0.00 H new ATOM 181 N TYR A 14 9.531 3.762 -11.612 1.00 0.00 N ATOM 182 CA TYR A 14 10.252 2.492 -11.467 1.00 0.00 C ATOM 183 C TYR A 14 9.590 1.527 -10.467 1.00 0.00 C ATOM 184 O TYR A 14 9.735 0.310 -10.588 1.00 0.00 O ATOM 185 CB TYR A 14 11.691 2.801 -11.029 1.00 0.00 C ATOM 186 CG TYR A 14 12.396 3.857 -11.866 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.545 3.677 -13.255 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.880 5.031 -11.255 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.186 4.662 -14.033 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.522 6.017 -12.027 1.00 0.00 C ATOM 191 CZ TYR A 14 13.679 5.835 -13.419 1.00 0.00 C ATOM 192 OH TYR A 14 14.301 6.794 -14.160 1.00 0.00 O ATOM 0 H TYR A 14 10.070 4.565 -11.287 1.00 0.00 H new ATOM 0 HA TYR A 14 10.234 1.985 -12.432 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.678 3.130 -9.990 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.273 1.880 -11.065 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.167 2.781 -13.725 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.758 5.174 -10.192 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.300 4.520 -15.098 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.895 6.914 -11.555 1.00 0.00 H new ATOM 0 HH TYR A 14 14.575 7.532 -13.576 1.00 0.00 H new ATOM 202 N GLN A 15 8.827 2.059 -9.504 1.00 0.00 N ATOM 203 CA GLN A 15 7.984 1.272 -8.597 1.00 0.00 C ATOM 204 C GLN A 15 6.670 0.879 -9.284 1.00 0.00 C ATOM 205 O GLN A 15 6.308 -0.298 -9.257 1.00 0.00 O ATOM 206 CB GLN A 15 7.728 2.030 -7.280 1.00 0.00 C ATOM 207 CG GLN A 15 9.002 2.504 -6.557 1.00 0.00 C ATOM 208 CD GLN A 15 9.954 1.355 -6.223 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.985 1.160 -6.853 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.640 0.542 -5.237 1.00 0.00 N ATOM 0 H GLN A 15 8.778 3.063 -9.331 1.00 0.00 H new ATOM 0 HA GLN A 15 8.516 0.355 -8.346 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.101 2.897 -7.490 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.163 1.384 -6.608 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.521 3.230 -7.183 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.723 3.018 -5.637 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.784 0.694 -4.704 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.253 -0.240 -5.006 1.00 0.00 H new ATOM 219 N LEU A 16 6.005 1.828 -9.959 1.00 0.00 N ATOM 220 CA LEU A 16 4.736 1.619 -10.680 1.00 0.00 C ATOM 221 C LEU A 16 4.784 0.462 -11.701 1.00 0.00 C ATOM 222 O LEU A 16 3.796 -0.257 -11.853 1.00 0.00 O ATOM 223 CB LEU A 16 4.330 2.913 -11.391 1.00 0.00 C ATOM 224 CG LEU A 16 3.985 4.117 -10.498 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.594 5.296 -11.387 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.812 3.840 -9.559 1.00 0.00 C ATOM 0 H LEU A 16 6.342 2.789 -10.022 1.00 0.00 H new ATOM 0 HA LEU A 16 3.997 1.339 -9.929 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.143 3.205 -12.055 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.466 2.698 -12.020 1.00 0.00 H new ATOM 0 HG LEU A 16 4.867 4.329 -9.894 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.347 6.156 -10.764 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.427 5.550 -12.042 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.728 5.025 -11.991 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.614 4.724 -8.954 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.926 3.596 -10.145 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.058 3.002 -8.907 1.00 0.00 H new ATOM 238 N GLU A 17 5.933 0.225 -12.345 1.00 0.00 N ATOM 239 CA GLU A 17 6.150 -0.902 -13.277 1.00 0.00 C ATOM 240 C GLU A 17 5.906 -2.296 -12.661 1.00 0.00 C ATOM 241 O GLU A 17 5.628 -3.244 -13.397 1.00 0.00 O ATOM 242 CB GLU A 17 7.587 -0.857 -13.830 1.00 0.00 C ATOM 243 CG GLU A 17 7.787 0.230 -14.888 1.00 0.00 C ATOM 244 CD GLU A 17 9.214 0.173 -15.468 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.435 -0.550 -16.471 1.00 0.00 O ATOM 246 OE2 GLU A 17 10.127 0.843 -14.928 1.00 0.00 O1- ATOM 0 H GLU A 17 6.756 0.818 -12.235 1.00 0.00 H new ATOM 0 HA GLU A 17 5.410 -0.770 -14.067 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.282 -0.688 -13.007 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.835 -1.827 -14.262 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.059 0.103 -15.689 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.608 1.211 -14.447 1.00 0.00 H new ATOM 253 N ASN A 18 5.980 -2.444 -11.333 1.00 0.00 N ATOM 254 CA ASN A 18 5.716 -3.715 -10.643 1.00 0.00 C ATOM 255 C ASN A 18 4.210 -3.967 -10.449 1.00 0.00 C ATOM 256 O ASN A 18 3.753 -5.106 -10.526 1.00 0.00 O ATOM 257 CB ASN A 18 6.458 -3.736 -9.294 1.00 0.00 C ATOM 258 CG ASN A 18 7.956 -3.547 -9.442 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.706 -4.480 -9.695 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.431 -2.331 -9.322 1.00 0.00 N ATOM 0 H ASN A 18 6.226 -1.681 -10.702 1.00 0.00 H new ATOM 0 HA ASN A 18 6.089 -4.524 -11.270 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.059 -2.950 -8.653 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.264 -4.684 -8.793 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.430 -2.160 -9.440 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.802 -1.556 -9.111 1.00 0.00 H new ATOM 267 N TYR A 19 3.421 -2.909 -10.243 1.00 0.00 N ATOM 268 CA TYR A 19 1.977 -2.991 -9.969 1.00 0.00 C ATOM 269 C TYR A 19 1.131 -3.315 -11.215 1.00 0.00 C ATOM 270 O TYR A 19 -0.011 -3.761 -11.095 1.00 0.00 O ATOM 271 CB TYR A 19 1.518 -1.692 -9.304 1.00 0.00 C ATOM 272 CG TYR A 19 2.199 -1.414 -7.977 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.661 -1.930 -6.782 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.356 -0.614 -7.936 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.257 -1.611 -5.546 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.964 -0.305 -6.706 1.00 0.00 C ATOM 277 CZ TYR A 19 3.416 -0.807 -5.505 1.00 0.00 C ATOM 278 OH TYR A 19 3.998 -0.512 -4.311 1.00 0.00 O ATOM 0 H TYR A 19 3.771 -1.951 -10.262 1.00 0.00 H new ATOM 0 HA TYR A 19 1.818 -3.830 -9.292 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.709 -0.860 -9.982 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.440 -1.735 -9.147 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.792 -2.570 -6.813 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.780 -0.235 -8.854 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.826 -1.983 -4.628 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.848 0.315 -6.680 1.00 0.00 H new ATOM 0 HH TYR A 19 4.786 0.050 -4.461 1.00 0.00 H new ATOM 288 N CYS A 20 1.706 -3.162 -12.413 1.00 0.00 N ATOM 289 CA CYS A 20 1.150 -3.688 -13.664 1.00 0.00 C ATOM 290 C CYS A 20 1.129 -5.235 -13.700 1.00 0.00 C ATOM 291 O CYS A 20 0.320 -5.841 -14.404 1.00 0.00 O ATOM 292 CB CYS A 20 2.009 -3.123 -14.805 1.00 0.00 C ATOM 293 SG CYS A 20 1.365 -3.406 -16.476 1.00 0.00 S ATOM 0 H CYS A 20 2.585 -2.661 -12.542 1.00 0.00 H new ATOM 0 HA CYS A 20 0.109 -3.381 -13.762 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.122 -2.049 -14.655 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.005 -3.561 -14.739 1.00 0.00 H new ATOM 298 N ASN A 21 2.019 -5.880 -12.940 1.00 0.00 N ATOM 299 CA ASN A 21 2.288 -7.321 -12.956 1.00 0.00 C ATOM 300 C ASN A 21 2.658 -7.845 -11.556 1.00 0.00 C ATOM 301 O ASN A 21 1.871 -7.750 -10.606 1.00 0.00 O ATOM 302 CB ASN A 21 3.413 -7.591 -13.974 1.00 0.00 C ATOM 303 CG ASN A 21 4.637 -6.729 -13.713 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.318 -6.866 -12.710 1.00 0.00 O ATOM 305 ND2 ASN A 21 4.902 -5.764 -14.563 1.00 0.00 N ATOM 0 H ASN A 21 2.601 -5.386 -12.263 1.00 0.00 H new ATOM 0 HA ASN A 21 1.386 -7.857 -13.253 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.695 -8.643 -13.932 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.044 -7.400 -14.982 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.679 -5.127 -14.385 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.331 -5.651 -15.401 1.00 0.00 H new ATOM 313 N PHE B 1 7.878 12.094 -16.710 1.00 0.00 N ATOM 314 CA PHE B 1 7.370 11.811 -15.366 1.00 0.00 C ATOM 315 C PHE B 1 8.010 12.726 -14.306 1.00 0.00 C ATOM 316 O PHE B 1 9.205 13.028 -14.376 1.00 0.00 O ATOM 317 CB PHE B 1 7.631 10.334 -15.031 1.00 0.00 C ATOM 318 CG PHE B 1 6.875 9.801 -13.824 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.418 9.916 -12.529 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.639 9.150 -14.004 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.724 9.390 -11.424 1.00 0.00 C ATOM 322 CE2 PHE B 1 4.956 8.610 -12.900 1.00 0.00 C ATOM 323 CZ PHE B 1 5.499 8.729 -11.609 1.00 0.00 C ATOM 0 H1 PHE B 1 7.423 11.457 -17.394 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.666 13.081 -16.961 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.907 11.945 -16.731 1.00 0.00 H new ATOM 0 HA PHE B 1 6.298 12.010 -15.353 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.370 9.729 -15.899 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.699 10.200 -14.859 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.368 10.409 -12.384 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.214 9.065 -14.993 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.135 9.495 -10.431 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.013 8.103 -13.044 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.975 8.313 -10.761 1.00 0.00 H new ATOM 333 N VAL B 2 7.231 13.115 -13.291 1.00 0.00 N ATOM 334 CA VAL B 2 7.709 13.762 -12.056 1.00 0.00 C ATOM 335 C VAL B 2 7.021 13.146 -10.836 1.00 0.00 C ATOM 336 O VAL B 2 5.806 12.918 -10.847 1.00 0.00 O ATOM 337 CB VAL B 2 7.539 15.299 -12.066 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.474 15.961 -13.086 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.108 15.776 -12.351 1.00 0.00 C ATOM 0 H VAL B 2 6.219 12.986 -13.303 1.00 0.00 H new ATOM 0 HA VAL B 2 8.782 13.577 -11.999 1.00 0.00 H new ATOM 0 HB VAL B 2 7.795 15.602 -11.051 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.328 17.041 -13.066 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.509 15.730 -12.834 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.250 15.583 -14.084 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.079 16.866 -12.339 1.00 0.00 H new ATOM 0 HG22 VAL B 2 5.792 15.415 -13.330 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.436 15.387 -11.586 1.00 0.00 H new ATOM 349 N ASN B 3 7.789 12.868 -9.778 1.00 0.00 N ATOM 350 CA ASN B 3 7.259 12.255 -8.559 1.00 0.00 C ATOM 351 C ASN B 3 6.225 13.147 -7.858 1.00 0.00 C ATOM 352 O ASN B 3 6.357 14.372 -7.799 1.00 0.00 O ATOM 353 CB ASN B 3 8.375 11.901 -7.569 1.00 0.00 C ATOM 354 CG ASN B 3 9.177 10.660 -7.945 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.220 10.217 -9.084 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.844 10.059 -6.989 1.00 0.00 N ATOM 0 H ASN B 3 8.790 13.061 -9.743 1.00 0.00 H new ATOM 0 HA ASN B 3 6.763 11.339 -8.880 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.056 12.749 -7.489 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.936 11.750 -6.583 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.395 9.226 -7.197 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.812 10.424 -6.037 1.00 0.00 H new ATOM 363 N GLN B 4 5.209 12.491 -7.303 1.00 0.00 N ATOM 364 CA GLN B 4 4.068 13.078 -6.616 1.00 0.00 C ATOM 365 C GLN B 4 3.303 11.970 -5.875 1.00 0.00 C ATOM 366 O GLN B 4 3.456 10.778 -6.159 1.00 0.00 O ATOM 367 CB GLN B 4 3.168 13.811 -7.637 1.00 0.00 C ATOM 368 CG GLN B 4 2.565 12.904 -8.723 1.00 0.00 C ATOM 369 CD GLN B 4 2.149 13.694 -9.961 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.032 14.182 -10.076 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.028 13.863 -10.927 1.00 0.00 N ATOM 0 H GLN B 4 5.160 11.472 -7.324 1.00 0.00 H new ATOM 0 HA GLN B 4 4.402 13.812 -5.882 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.356 14.302 -7.100 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.752 14.595 -8.119 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.293 12.144 -9.006 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.698 12.381 -8.319 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.962 13.461 -10.843 1.00 0.00 H new ATOM 0 HE22 GLN B 4 2.775 14.396 -11.759 1.00 0.00 H new ATOM 380 N HIS B 5 2.452 12.375 -4.939 1.00 0.00 N ATOM 381 CA HIS B 5 1.480 11.514 -4.246 1.00 0.00 C ATOM 382 C HIS B 5 0.311 11.122 -5.177 1.00 0.00 C ATOM 383 O HIS B 5 -0.806 11.636 -5.062 1.00 0.00 O ATOM 384 CB HIS B 5 0.975 12.207 -2.972 1.00 0.00 C ATOM 385 CG HIS B 5 2.021 12.533 -1.931 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.109 11.952 -0.662 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.951 13.530 -2.020 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.082 12.616 -0.015 1.00 0.00 C ATOM 389 NE2 HIS B 5 3.599 13.572 -0.805 1.00 0.00 N ATOM 0 H HIS B 5 2.413 13.345 -4.625 1.00 0.00 H new ATOM 0 HA HIS B 5 1.982 10.590 -3.958 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.478 13.133 -3.260 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.220 11.570 -2.511 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.141 14.161 -2.875 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.403 12.410 0.996 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.345 14.219 -0.549 1.00 0.00 H new ATOM 397 N LEU B 6 0.578 10.238 -6.141 1.00 0.00 N ATOM 398 CA LEU B 6 -0.406 9.715 -7.100 1.00 0.00 C ATOM 399 C LEU B 6 -1.525 8.941 -6.390 1.00 0.00 C ATOM 400 O LEU B 6 -1.254 8.113 -5.523 1.00 0.00 O ATOM 401 CB LEU B 6 0.298 8.785 -8.104 1.00 0.00 C ATOM 402 CG LEU B 6 1.183 9.497 -9.133 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.056 8.471 -9.846 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.359 10.249 -10.182 1.00 0.00 C ATOM 0 H LEU B 6 1.512 9.853 -6.283 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.853 10.562 -7.620 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.911 8.074 -7.550 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.459 8.208 -8.635 1.00 0.00 H new ATOM 0 HG LEU B 6 1.792 10.222 -8.593 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.686 8.976 -10.578 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.685 7.959 -9.117 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.422 7.743 -10.353 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.029 10.738 -10.889 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.281 9.546 -10.715 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.259 11.000 -9.690 1.00 0.00 H new ATOM 416 N CYS B 7 -2.781 9.166 -6.786 1.00 0.00 N ATOM 417 CA CYS B 7 -3.941 8.525 -6.149 1.00 0.00 C ATOM 418 C CYS B 7 -5.106 8.274 -7.122 1.00 0.00 C ATOM 419 O CYS B 7 -5.215 8.939 -8.154 1.00 0.00 O ATOM 420 CB CYS B 7 -4.390 9.386 -4.959 1.00 0.00 C ATOM 421 SG CYS B 7 -5.048 8.433 -3.563 1.00 0.00 S ATOM 0 H CYS B 7 -3.024 9.793 -7.552 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.632 7.538 -5.805 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.543 9.979 -4.613 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.153 10.087 -5.298 1.00 0.00 H new ATOM 426 N GLY B 8 -5.989 7.323 -6.794 1.00 0.00 N ATOM 427 CA GLY B 8 -7.213 7.033 -7.555 1.00 0.00 C ATOM 428 C GLY B 8 -6.960 6.757 -9.042 1.00 0.00 C ATOM 429 O GLY B 8 -6.030 6.032 -9.406 1.00 0.00 O ATOM 0 H GLY B 8 -5.872 6.722 -5.978 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.710 6.169 -7.113 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.897 7.876 -7.462 1.00 0.00 H new ATOM 433 N SER B 9 -7.763 7.371 -9.913 1.00 0.00 N ATOM 434 CA SER B 9 -7.635 7.249 -11.375 1.00 0.00 C ATOM 435 C SER B 9 -6.252 7.667 -11.892 1.00 0.00 C ATOM 436 O SER B 9 -5.713 7.010 -12.780 1.00 0.00 O ATOM 437 CB SER B 9 -8.704 8.098 -12.075 1.00 0.00 C ATOM 438 OG SER B 9 -10.002 7.740 -11.620 1.00 0.00 O ATOM 0 H SER B 9 -8.532 7.976 -9.624 1.00 0.00 H new ATOM 0 HA SER B 9 -7.772 6.193 -11.607 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.523 9.155 -11.880 1.00 0.00 H new ATOM 0 HB3 SER B 9 -8.639 7.958 -13.154 1.00 0.00 H new ATOM 0 HG SER B 9 -10.672 8.292 -12.075 1.00 0.00 H new ATOM 444 N HIS B 10 -5.628 8.696 -11.302 1.00 0.00 N ATOM 445 CA HIS B 10 -4.288 9.166 -11.691 1.00 0.00 C ATOM 446 C HIS B 10 -3.199 8.121 -11.420 1.00 0.00 C ATOM 447 O HIS B 10 -2.265 7.992 -12.208 1.00 0.00 O ATOM 448 CB HIS B 10 -3.963 10.477 -10.955 1.00 0.00 C ATOM 449 CG HIS B 10 -4.938 11.602 -11.223 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.494 12.438 -10.249 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.429 11.966 -12.445 1.00 0.00 C ATOM 452 CE1 HIS B 10 -6.306 13.285 -10.907 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.285 13.022 -12.225 1.00 0.00 N ATOM 0 H HIS B 10 -6.040 9.230 -10.537 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.301 9.340 -12.767 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.939 10.281 -9.883 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.963 10.803 -11.242 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.192 11.514 -13.397 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.891 14.065 -10.443 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.814 13.520 -12.941 1.00 0.00 H new ATOM 461 N LEU B 11 -3.338 7.337 -10.347 1.00 0.00 N ATOM 462 CA LEU B 11 -2.424 6.243 -10.005 1.00 0.00 C ATOM 463 C LEU B 11 -2.565 5.053 -10.970 1.00 0.00 C ATOM 464 O LEU B 11 -1.559 4.493 -11.409 1.00 0.00 O ATOM 465 CB LEU B 11 -2.684 5.860 -8.536 1.00 0.00 C ATOM 466 CG LEU B 11 -1.785 4.772 -7.930 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.302 5.083 -8.095 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.096 4.674 -6.431 1.00 0.00 C ATOM 0 H LEU B 11 -4.102 7.447 -9.680 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.389 6.566 -10.114 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.584 6.759 -7.929 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.720 5.531 -8.450 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.989 3.837 -8.453 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.289 4.283 -7.650 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.063 5.164 -9.155 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.070 6.025 -7.598 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.468 3.906 -5.979 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.896 5.634 -5.954 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.145 4.412 -6.293 1.00 0.00 H new ATOM 480 N VAL B 12 -3.800 4.718 -11.362 1.00 0.00 N ATOM 481 CA VAL B 12 -4.085 3.686 -12.375 1.00 0.00 C ATOM 482 C VAL B 12 -3.571 4.110 -13.756 1.00 0.00 C ATOM 483 O VAL B 12 -2.928 3.318 -14.442 1.00 0.00 O ATOM 484 CB VAL B 12 -5.591 3.351 -12.419 1.00 0.00 C ATOM 485 CG1 VAL B 12 -5.920 2.291 -13.481 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.072 2.804 -11.069 1.00 0.00 C ATOM 0 H VAL B 12 -4.639 5.157 -10.984 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.552 2.780 -12.087 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.096 4.286 -12.664 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.991 2.089 -13.474 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.627 2.658 -14.465 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.376 1.373 -13.259 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.136 2.576 -11.127 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.519 1.896 -10.826 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.903 3.550 -10.293 1.00 0.00 H new ATOM 496 N GLU B 13 -3.779 5.369 -14.152 1.00 0.00 N ATOM 497 CA GLU B 13 -3.256 5.914 -15.413 1.00 0.00 C ATOM 498 C GLU B 13 -1.720 5.944 -15.437 1.00 0.00 C ATOM 499 O GLU B 13 -1.119 5.548 -16.434 1.00 0.00 O ATOM 500 CB GLU B 13 -3.816 7.323 -15.668 1.00 0.00 C ATOM 501 CG GLU B 13 -5.281 7.295 -16.124 1.00 0.00 C ATOM 502 CD GLU B 13 -5.808 8.723 -16.367 1.00 0.00 C ATOM 503 OE1 GLU B 13 -6.217 9.404 -15.396 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.825 9.175 -17.539 1.00 0.00 O ATOM 0 H GLU B 13 -4.316 6.043 -13.607 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.586 5.248 -16.210 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.733 7.915 -14.756 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.211 7.820 -16.427 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.370 6.709 -17.039 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.892 6.801 -15.368 1.00 0.00 H new ATOM 511 N ALA B 14 -1.064 6.344 -14.344 1.00 0.00 N ATOM 512 CA ALA B 14 0.395 6.424 -14.279 1.00 0.00 C ATOM 513 C ALA B 14 1.085 5.054 -14.442 1.00 0.00 C ATOM 514 O ALA B 14 2.093 4.957 -15.147 1.00 0.00 O ATOM 515 CB ALA B 14 0.775 7.097 -12.959 1.00 0.00 C ATOM 0 H ALA B 14 -1.531 6.621 -13.480 1.00 0.00 H new ATOM 0 HA ALA B 14 0.751 7.018 -15.121 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.860 7.169 -12.886 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.342 8.097 -12.922 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.394 6.506 -12.126 1.00 0.00 H new ATOM 521 N LEU B 15 0.528 3.983 -13.856 1.00 0.00 N ATOM 522 CA LEU B 15 1.079 2.629 -14.007 1.00 0.00 C ATOM 523 C LEU B 15 0.730 2.011 -15.372 1.00 0.00 C ATOM 524 O LEU B 15 1.540 1.281 -15.938 1.00 0.00 O ATOM 525 CB LEU B 15 0.740 1.749 -12.787 1.00 0.00 C ATOM 526 CG LEU B 15 -0.731 1.328 -12.582 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.126 0.098 -13.407 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.973 0.977 -11.113 1.00 0.00 C ATOM 0 H LEU B 15 -0.307 4.030 -13.271 1.00 0.00 H new ATOM 0 HA LEU B 15 2.167 2.697 -14.016 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.341 0.842 -12.853 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.063 2.281 -11.892 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.332 2.178 -12.906 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.171 -0.146 -13.218 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.989 0.312 -14.467 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.499 -0.747 -13.123 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.013 0.681 -10.976 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.320 0.154 -10.823 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.758 1.846 -10.491 1.00 0.00 H new ATOM 540 N TYR B 16 -0.420 2.370 -15.952 1.00 0.00 N ATOM 541 CA TYR B 16 -0.776 2.020 -17.331 1.00 0.00 C ATOM 542 C TYR B 16 0.184 2.668 -18.345 1.00 0.00 C ATOM 543 O TYR B 16 0.639 2.006 -19.278 1.00 0.00 O ATOM 544 CB TYR B 16 -2.246 2.410 -17.578 1.00 0.00 C ATOM 545 CG TYR B 16 -2.587 2.805 -19.002 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.817 1.827 -19.985 1.00 0.00 C ATOM 547 CD2 TYR B 16 -2.645 4.171 -19.340 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.097 2.208 -21.312 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.922 4.559 -20.666 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.147 3.578 -21.656 1.00 0.00 C ATOM 551 OH TYR B 16 -3.412 3.960 -22.936 1.00 0.00 O ATOM 0 H TYR B 16 -1.136 2.916 -15.473 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.673 0.944 -17.474 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.879 1.571 -17.291 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.499 3.240 -16.919 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.779 0.780 -19.722 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.477 4.922 -18.582 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.273 1.454 -22.065 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.962 5.607 -20.925 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.409 4.938 -22.993 1.00 0.00 H new ATOM 561 N LEU B 17 0.552 3.938 -18.135 1.00 0.00 N ATOM 562 CA LEU B 17 1.414 4.704 -19.041 1.00 0.00 C ATOM 563 C LEU B 17 2.857 4.187 -19.047 1.00 0.00 C ATOM 564 O LEU B 17 3.448 4.026 -20.116 1.00 0.00 O ATOM 565 CB LEU B 17 1.387 6.190 -18.640 1.00 0.00 C ATOM 566 CG LEU B 17 0.138 6.963 -19.108 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.096 8.333 -18.431 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.123 7.181 -20.623 1.00 0.00 C ATOM 0 H LEU B 17 0.254 4.470 -17.317 1.00 0.00 H new ATOM 0 HA LEU B 17 1.025 4.582 -20.052 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.455 6.260 -17.554 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.273 6.678 -19.047 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.729 6.361 -18.835 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.788 8.877 -18.764 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.056 8.203 -17.349 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.990 8.897 -18.696 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.776 7.730 -20.903 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.003 7.753 -20.917 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.132 6.216 -21.130 1.00 0.00 H new ATOM 580 N VAL B 18 3.419 3.895 -17.868 1.00 0.00 N ATOM 581 CA VAL B 18 4.796 3.383 -17.748 1.00 0.00 C ATOM 582 C VAL B 18 4.918 1.923 -18.212 1.00 0.00 C ATOM 583 O VAL B 18 5.950 1.530 -18.756 1.00 0.00 O ATOM 584 CB VAL B 18 5.320 3.603 -16.317 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.743 2.630 -15.292 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.841 3.497 -16.247 1.00 0.00 C ATOM 0 H VAL B 18 2.939 4.005 -16.975 1.00 0.00 H new ATOM 0 HA VAL B 18 5.433 3.953 -18.424 1.00 0.00 H new ATOM 0 HB VAL B 18 4.990 4.611 -16.065 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.160 2.848 -14.309 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.659 2.737 -15.259 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.998 1.609 -15.576 1.00 0.00 H new ATOM 0 HG21 VAL B 18 7.170 3.658 -15.221 1.00 0.00 H new ATOM 0 HG22 VAL B 18 7.152 2.506 -16.576 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.288 4.251 -16.894 1.00 0.00 H new ATOM 596 N CYS B 19 3.850 1.130 -18.057 1.00 0.00 N ATOM 597 CA CYS B 19 3.807 -0.268 -18.505 1.00 0.00 C ATOM 598 C CYS B 19 3.493 -0.418 -20.007 1.00 0.00 C ATOM 599 O CYS B 19 3.916 -1.385 -20.645 1.00 0.00 O ATOM 600 CB CYS B 19 2.772 -1.005 -17.650 1.00 0.00 C ATOM 601 SG CYS B 19 2.877 -2.811 -17.700 1.00 0.00 S ATOM 0 H CYS B 19 2.986 1.442 -17.614 1.00 0.00 H new ATOM 0 HA CYS B 19 4.798 -0.703 -18.376 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.880 -0.679 -16.616 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.776 -0.706 -17.976 1.00 0.00 H new ATOM 606 N GLY B 20 2.746 0.535 -20.575 1.00 0.00 N ATOM 607 CA GLY B 20 2.225 0.491 -21.949 1.00 0.00 C ATOM 608 C GLY B 20 0.999 -0.421 -22.130 1.00 0.00 C ATOM 609 O GLY B 20 0.594 -0.699 -23.260 1.00 0.00 O ATOM 0 H GLY B 20 2.478 1.384 -20.078 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.960 1.502 -22.258 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.018 0.152 -22.616 1.00 0.00 H new