USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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 153:sc= 2.51 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.665 K(o=3.2,f=1.8) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -76:sc= 1.15 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0433 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0.132 X(o=0.13,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.611 K(o=0.61,f=-2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 1.1 K(o=1.1,f=-3.4!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -1.782 6.938 -5.214 1.00 0.00 N ATOM 30 CA VAL A 3 -1.658 6.873 -6.687 1.00 0.00 C ATOM 31 C VAL A 3 -0.893 8.086 -7.232 1.00 0.00 C ATOM 32 O VAL A 3 0.010 7.935 -8.050 1.00 0.00 O ATOM 33 CB VAL A 3 -3.042 6.787 -7.376 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.938 6.628 -8.903 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.903 5.645 -6.809 1.00 0.00 C ATOM 0 HA VAL A 3 -1.100 5.965 -6.915 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.526 7.739 -7.160 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.938 6.573 -9.332 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.410 7.484 -9.323 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.392 5.714 -9.137 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.864 5.624 -7.323 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.391 4.694 -6.958 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.065 5.806 -5.743 1.00 0.00 H new ATOM 45 N GLU A 4 -1.230 9.278 -6.739 1.00 0.00 N ATOM 46 CA GLU A 4 -0.585 10.543 -7.072 1.00 0.00 C ATOM 47 C GLU A 4 0.845 10.646 -6.509 1.00 0.00 C ATOM 48 O GLU A 4 1.711 11.248 -7.143 1.00 0.00 O ATOM 49 CB GLU A 4 -1.477 11.723 -6.626 1.00 0.00 C ATOM 50 CG GLU A 4 -1.728 11.906 -5.112 1.00 0.00 C ATOM 51 CD GLU A 4 -2.913 11.114 -4.536 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.133 9.937 -4.904 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.625 11.653 -3.657 1.00 0.00 O ATOM 0 H GLU A 4 -1.991 9.390 -6.070 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.473 10.588 -8.155 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.030 12.642 -7.005 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.445 11.614 -7.115 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.825 11.617 -4.574 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.891 12.965 -4.914 1.00 0.00 H new ATOM 60 N GLN A 5 1.130 10.010 -5.370 1.00 0.00 N ATOM 61 CA GLN A 5 2.461 9.978 -4.758 1.00 0.00 C ATOM 62 C GLN A 5 3.392 9.055 -5.551 1.00 0.00 C ATOM 63 O GLN A 5 4.505 9.451 -5.886 1.00 0.00 O ATOM 64 CB GLN A 5 2.336 9.537 -3.290 1.00 0.00 C ATOM 65 CG GLN A 5 3.666 9.635 -2.529 1.00 0.00 C ATOM 66 CD GLN A 5 3.494 9.284 -1.050 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.688 8.154 -0.619 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.116 10.229 -0.212 1.00 0.00 N ATOM 0 H GLN A 5 0.430 9.494 -4.838 1.00 0.00 H new ATOM 0 HA GLN A 5 2.900 10.975 -4.780 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.590 10.155 -2.791 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.975 8.509 -3.253 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.395 8.963 -2.981 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.065 10.645 -2.620 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.950 11.176 -0.553 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.990 10.013 0.777 1.00 0.00 H new ATOM 77 N CYS A 6 2.911 7.861 -5.922 1.00 0.00 N ATOM 78 CA CYS A 6 3.589 6.940 -6.841 1.00 0.00 C ATOM 79 C CYS A 6 3.832 7.541 -8.237 1.00 0.00 C ATOM 80 O CYS A 6 4.720 7.093 -8.958 1.00 0.00 O ATOM 81 CB CYS A 6 2.719 5.692 -7.001 1.00 0.00 C ATOM 82 SG CYS A 6 2.638 4.548 -5.597 1.00 0.00 S ATOM 0 H CYS A 6 2.019 7.501 -5.583 1.00 0.00 H new ATOM 0 HA CYS A 6 4.565 6.714 -6.411 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.704 6.016 -7.231 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.081 5.138 -7.867 1.00 0.00 H new ATOM 87 N CYS A 7 3.035 8.535 -8.636 1.00 0.00 N ATOM 88 CA CYS A 7 3.139 9.200 -9.937 1.00 0.00 C ATOM 89 C CYS A 7 4.186 10.326 -9.901 1.00 0.00 C ATOM 90 O CYS A 7 5.096 10.353 -10.736 1.00 0.00 O ATOM 91 CB CYS A 7 1.742 9.701 -10.333 1.00 0.00 C ATOM 92 SG CYS A 7 1.534 10.138 -12.075 1.00 0.00 S ATOM 0 H CYS A 7 2.285 8.907 -8.053 1.00 0.00 H new ATOM 0 HA CYS A 7 3.487 8.499 -10.696 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.014 8.930 -10.081 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.504 10.575 -9.727 1.00 0.00 H new ATOM 97 N THR A 8 4.081 11.228 -8.913 1.00 0.00 N ATOM 98 CA THR A 8 4.931 12.430 -8.751 1.00 0.00 C ATOM 99 C THR A 8 6.297 12.138 -8.131 1.00 0.00 C ATOM 100 O THR A 8 7.246 12.886 -8.366 1.00 0.00 O ATOM 101 CB THR A 8 4.214 13.518 -7.935 1.00 0.00 C ATOM 102 OG1 THR A 8 3.793 13.015 -6.685 1.00 0.00 O ATOM 103 CG2 THR A 8 2.999 14.073 -8.685 1.00 0.00 C ATOM 0 H THR A 8 3.380 11.143 -8.177 1.00 0.00 H new ATOM 0 HA THR A 8 5.110 12.791 -9.764 1.00 0.00 H new ATOM 0 HB THR A 8 4.932 14.324 -7.780 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.994 12.461 -6.808 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.516 14.840 -8.079 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.323 14.508 -9.630 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.292 13.266 -8.880 1.00 0.00 H new ATOM 111 N SER A 9 6.432 11.045 -7.387 1.00 0.00 N ATOM 112 CA SER A 9 7.684 10.553 -6.802 1.00 0.00 C ATOM 113 C SER A 9 7.765 9.018 -6.894 1.00 0.00 C ATOM 114 O SER A 9 6.925 8.373 -7.526 1.00 0.00 O ATOM 115 CB SER A 9 7.796 11.051 -5.352 1.00 0.00 C ATOM 116 OG SER A 9 9.114 10.883 -4.837 1.00 0.00 O ATOM 0 H SER A 9 5.637 10.447 -7.162 1.00 0.00 H new ATOM 0 HA SER A 9 8.530 10.945 -7.366 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.519 12.104 -5.307 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.088 10.508 -4.725 1.00 0.00 H new ATOM 0 HG SER A 9 9.149 11.212 -3.914 1.00 0.00 H new ATOM 122 N ILE A 10 8.786 8.407 -6.290 1.00 0.00 N ATOM 123 CA ILE A 10 8.916 6.947 -6.231 1.00 0.00 C ATOM 124 C ILE A 10 8.067 6.351 -5.100 1.00 0.00 C ATOM 125 O ILE A 10 7.963 6.914 -4.007 1.00 0.00 O ATOM 126 CB ILE A 10 10.395 6.506 -6.142 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.152 7.136 -4.945 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.104 6.785 -7.478 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.547 6.548 -4.722 1.00 0.00 C ATOM 0 H ILE A 10 9.545 8.908 -5.828 1.00 0.00 H new ATOM 0 HA ILE A 10 8.525 6.548 -7.167 1.00 0.00 H new ATOM 0 HB ILE A 10 10.404 5.433 -5.953 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.242 8.210 -5.108 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.561 6.999 -4.040 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.146 6.472 -7.409 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.610 6.229 -8.275 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.059 7.852 -7.698 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.016 7.037 -3.868 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.464 5.479 -4.527 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.156 6.708 -5.612 1.00 0.00 H new ATOM 141 N CYS A 11 7.505 5.165 -5.338 1.00 0.00 N ATOM 142 CA CYS A 11 6.895 4.311 -4.315 1.00 0.00 C ATOM 143 C CYS A 11 7.286 2.843 -4.521 1.00 0.00 C ATOM 144 O CYS A 11 7.823 2.473 -5.564 1.00 0.00 O ATOM 145 CB CYS A 11 5.374 4.505 -4.305 1.00 0.00 C ATOM 146 SG CYS A 11 4.469 3.668 -5.634 1.00 0.00 S ATOM 0 H CYS A 11 7.460 4.760 -6.273 1.00 0.00 H new ATOM 0 HA CYS A 11 7.275 4.605 -3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.987 4.153 -3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.161 5.573 -4.361 1.00 0.00 H new ATOM 151 N SER A 12 7.052 2.007 -3.517 1.00 0.00 N ATOM 152 CA SER A 12 7.459 0.595 -3.501 1.00 0.00 C ATOM 153 C SER A 12 6.288 -0.387 -3.643 1.00 0.00 C ATOM 154 O SER A 12 5.120 -0.035 -3.464 1.00 0.00 O ATOM 155 CB SER A 12 8.226 0.305 -2.208 1.00 0.00 C ATOM 156 OG SER A 12 7.370 0.460 -1.084 1.00 0.00 O ATOM 0 H SER A 12 6.563 2.292 -2.668 1.00 0.00 H new ATOM 0 HA SER A 12 8.094 0.440 -4.374 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.625 -0.709 -2.233 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.077 0.981 -2.122 1.00 0.00 H new ATOM 0 HG SER A 12 7.685 -0.111 -0.352 1.00 0.00 H new ATOM 162 N LEU A 13 6.610 -1.657 -3.914 1.00 0.00 N ATOM 163 CA LEU A 13 5.628 -2.741 -3.977 1.00 0.00 C ATOM 164 C LEU A 13 4.959 -2.994 -2.618 1.00 0.00 C ATOM 165 O LEU A 13 3.763 -3.255 -2.565 1.00 0.00 O ATOM 166 CB LEU A 13 6.323 -4.013 -4.496 1.00 0.00 C ATOM 167 CG LEU A 13 6.986 -3.899 -5.890 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.498 -5.283 -6.315 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.049 -3.339 -6.970 1.00 0.00 C ATOM 0 H LEU A 13 7.566 -1.962 -4.097 1.00 0.00 H new ATOM 0 HA LEU A 13 4.832 -2.450 -4.662 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.086 -4.307 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.588 -4.818 -4.529 1.00 0.00 H new ATOM 0 HG LEU A 13 7.807 -3.188 -5.797 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.967 -5.212 -7.296 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.229 -5.639 -5.589 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.662 -5.981 -6.362 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.580 -3.287 -7.921 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.182 -3.992 -7.074 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.719 -2.340 -6.683 1.00 0.00 H new ATOM 181 N TYR A 14 5.684 -2.847 -1.504 1.00 0.00 N ATOM 182 CA TYR A 14 5.090 -2.944 -0.165 1.00 0.00 C ATOM 183 C TYR A 14 4.150 -1.777 0.165 1.00 0.00 C ATOM 184 O TYR A 14 3.144 -1.958 0.854 1.00 0.00 O ATOM 185 CB TYR A 14 6.186 -3.113 0.888 1.00 0.00 C ATOM 186 CG TYR A 14 7.086 -1.933 1.210 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.666 -0.944 2.121 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.391 -1.882 0.682 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.541 0.094 2.495 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.274 -0.848 1.059 1.00 0.00 C ATOM 191 CZ TYR A 14 8.850 0.147 1.967 1.00 0.00 C ATOM 192 OH TYR A 14 9.694 1.153 2.331 1.00 0.00 O ATOM 0 H TYR A 14 6.687 -2.660 -1.503 1.00 0.00 H new ATOM 0 HA TYR A 14 4.459 -3.833 -0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.706 -3.423 1.816 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.825 -3.937 0.569 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.669 -0.982 2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.718 -2.639 -0.016 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.210 0.853 3.188 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.274 -0.818 0.653 1.00 0.00 H new ATOM 0 HH TYR A 14 10.555 1.038 1.877 1.00 0.00 H new ATOM 202 N GLN A 15 4.448 -0.592 -0.371 1.00 0.00 N ATOM 203 CA GLN A 15 3.549 0.564 -0.286 1.00 0.00 C ATOM 204 C GLN A 15 2.299 0.393 -1.164 1.00 0.00 C ATOM 205 O GLN A 15 1.218 0.808 -0.745 1.00 0.00 O ATOM 206 CB GLN A 15 4.293 1.865 -0.621 1.00 0.00 C ATOM 207 CG GLN A 15 5.186 2.329 0.537 1.00 0.00 C ATOM 208 CD GLN A 15 6.045 3.533 0.152 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.715 4.682 0.414 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.176 3.317 -0.491 1.00 0.00 N ATOM 0 H GLN A 15 5.315 -0.405 -0.875 1.00 0.00 H new ATOM 0 HA GLN A 15 3.203 0.627 0.746 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.903 1.715 -1.512 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.570 2.646 -0.857 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.563 2.587 1.394 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.832 1.508 0.848 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.461 2.364 -0.715 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.765 4.103 -0.764 1.00 0.00 H new ATOM 219 N LEU A 16 2.395 -0.275 -2.326 1.00 0.00 N ATOM 220 CA LEU A 16 1.215 -0.721 -3.083 1.00 0.00 C ATOM 221 C LEU A 16 0.414 -1.781 -2.310 1.00 0.00 C ATOM 222 O LEU A 16 -0.815 -1.723 -2.296 1.00 0.00 O ATOM 223 CB LEU A 16 1.626 -1.262 -4.468 1.00 0.00 C ATOM 224 CG LEU A 16 2.118 -0.204 -5.473 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.544 -0.921 -6.759 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.042 0.838 -5.814 1.00 0.00 C ATOM 0 H LEU A 16 3.284 -0.519 -2.763 1.00 0.00 H new ATOM 0 HA LEU A 16 0.571 0.147 -3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.415 -2.002 -4.330 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.773 -1.783 -4.903 1.00 0.00 H new ATOM 0 HG LEU A 16 2.950 0.330 -5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.896 -0.188 -7.485 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.346 -1.624 -6.535 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.693 -1.462 -7.173 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.445 1.558 -6.526 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.178 0.339 -6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.738 1.358 -4.905 1.00 0.00 H new ATOM 238 N GLU A 17 1.079 -2.728 -1.636 1.00 0.00 N ATOM 239 CA GLU A 17 0.404 -3.805 -0.902 1.00 0.00 C ATOM 240 C GLU A 17 -0.478 -3.293 0.252 1.00 0.00 C ATOM 241 O GLU A 17 -1.460 -3.937 0.613 1.00 0.00 O ATOM 242 CB GLU A 17 1.412 -4.865 -0.421 1.00 0.00 C ATOM 243 CG GLU A 17 0.680 -6.117 0.086 1.00 0.00 C ATOM 244 CD GLU A 17 1.555 -7.377 0.132 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.735 -7.306 0.548 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.027 -8.461 -0.211 1.00 0.00 O ATOM 0 H GLU A 17 2.097 -2.769 -1.584 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.277 -4.280 -1.608 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.082 -5.135 -1.238 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.031 -4.451 0.375 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.293 -5.919 1.086 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.180 -6.308 -0.556 1.00 0.00 H new ATOM 253 N ASN A 18 -0.200 -2.101 0.792 1.00 0.00 N ATOM 254 CA ASN A 18 -1.062 -1.431 1.772 1.00 0.00 C ATOM 255 C ASN A 18 -2.507 -1.192 1.259 1.00 0.00 C ATOM 256 O ASN A 18 -3.441 -1.130 2.059 1.00 0.00 O ATOM 257 CB ASN A 18 -0.395 -0.107 2.173 1.00 0.00 C ATOM 258 CG ASN A 18 -1.124 0.587 3.318 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.822 1.576 3.126 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.987 0.086 4.537 1.00 0.00 N ATOM 0 H ASN A 18 0.638 -1.569 0.558 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.168 -2.087 2.636 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.638 -0.297 2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.364 0.557 1.310 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.464 0.524 5.325 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.404 -0.737 4.687 1.00 0.00 H new ATOM 267 N TYR A 19 -2.705 -1.083 -0.061 1.00 0.00 N ATOM 268 CA TYR A 19 -4.019 -0.967 -0.710 1.00 0.00 C ATOM 269 C TYR A 19 -4.654 -2.329 -1.086 1.00 0.00 C ATOM 270 O TYR A 19 -5.836 -2.358 -1.429 1.00 0.00 O ATOM 271 CB TYR A 19 -3.906 -0.044 -1.941 1.00 0.00 C ATOM 272 CG TYR A 19 -4.213 1.432 -1.706 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.916 2.079 -0.484 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.804 2.175 -2.744 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.219 3.445 -0.309 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.117 3.537 -2.574 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.823 4.176 -1.354 1.00 0.00 C ATOM 278 OH TYR A 19 -5.104 5.499 -1.198 1.00 0.00 O ATOM 0 H TYR A 19 -1.933 -1.073 -0.727 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.698 -0.528 0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.894 -0.125 -2.338 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.581 -0.416 -2.711 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.455 1.524 0.319 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.021 1.693 -3.686 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.988 3.933 0.627 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.581 4.090 -3.377 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.517 5.844 -2.017 1.00 0.00 H new ATOM 288 N CYS A 20 -3.934 -3.454 -1.009 1.00 0.00 N ATOM 289 CA CYS A 20 -4.529 -4.797 -1.182 1.00 0.00 C ATOM 290 C CYS A 20 -5.431 -5.181 0.006 1.00 0.00 C ATOM 291 O CYS A 20 -5.275 -4.648 1.110 1.00 0.00 O ATOM 292 CB CYS A 20 -3.432 -5.863 -1.342 1.00 0.00 C ATOM 293 SG CYS A 20 -2.265 -5.616 -2.701 1.00 0.00 S ATOM 0 H CYS A 20 -2.930 -3.467 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.139 -4.757 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.867 -5.914 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.914 -6.832 -1.477 1.00 0.00 H new ATOM 352 N ASN B 3 11.513 0.004 -5.780 1.00 0.00 N ATOM 353 CA ASN B 3 10.739 1.246 -5.889 1.00 0.00 C ATOM 354 C ASN B 3 10.821 1.898 -7.282 1.00 0.00 C ATOM 355 O ASN B 3 11.870 1.878 -7.929 1.00 0.00 O ATOM 356 CB ASN B 3 11.130 2.219 -4.761 1.00 0.00 C ATOM 357 CG ASN B 3 12.636 2.436 -4.559 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.141 2.325 -3.450 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.399 2.755 -5.593 1.00 0.00 N ATOM 0 HA ASN B 3 9.688 0.983 -5.766 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.667 3.185 -4.963 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.706 1.851 -3.826 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.399 2.906 -5.461 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.987 2.850 -6.521 1.00 0.00 H new ATOM 366 N GLN B 4 9.710 2.475 -7.743 1.00 0.00 N ATOM 367 CA GLN B 4 9.511 2.981 -9.104 1.00 0.00 C ATOM 368 C GLN B 4 8.548 4.184 -9.108 1.00 0.00 C ATOM 369 O GLN B 4 7.793 4.390 -8.158 1.00 0.00 O ATOM 370 CB GLN B 4 8.911 1.859 -9.978 1.00 0.00 C ATOM 371 CG GLN B 4 9.859 0.677 -10.256 1.00 0.00 C ATOM 372 CD GLN B 4 9.205 -0.374 -11.154 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.777 -1.433 -10.711 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.089 -0.132 -12.444 1.00 0.00 N ATOM 0 H GLN B 4 8.888 2.609 -7.153 1.00 0.00 H new ATOM 0 HA GLN B 4 10.475 3.301 -9.499 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.013 1.479 -9.490 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.599 2.288 -10.930 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.769 1.044 -10.729 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.154 0.217 -9.313 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.439 0.744 -12.832 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.649 -0.821 -13.055 1.00 0.00 H new ATOM 383 N HIS B 5 8.521 4.953 -10.202 1.00 0.00 N ATOM 384 CA HIS B 5 7.359 5.778 -10.557 1.00 0.00 C ATOM 385 C HIS B 5 6.318 4.894 -11.270 1.00 0.00 C ATOM 386 O HIS B 5 6.651 4.153 -12.199 1.00 0.00 O ATOM 387 CB HIS B 5 7.764 6.937 -11.484 1.00 0.00 C ATOM 388 CG HIS B 5 8.446 8.104 -10.811 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.878 9.329 -10.540 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.768 8.192 -10.468 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.837 10.133 -10.055 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.013 9.483 -9.982 1.00 0.00 N ATOM 0 H HIS B 5 9.296 5.022 -10.862 1.00 0.00 H new ATOM 0 HA HIS B 5 6.939 6.201 -9.644 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.428 6.547 -12.255 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.870 7.304 -11.989 1.00 0.00 H new ATOM 0 HD1 HIS B 5 6.900 9.581 -10.683 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.498 7.401 -10.557 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.685 11.162 -9.763 1.00 0.00 H new ATOM 400 N LEU B 6 5.054 4.994 -10.855 1.00 0.00 N ATOM 401 CA LEU B 6 3.914 4.215 -11.339 1.00 0.00 C ATOM 402 C LEU B 6 2.662 5.098 -11.308 1.00 0.00 C ATOM 403 O LEU B 6 2.417 5.795 -10.325 1.00 0.00 O ATOM 404 CB LEU B 6 3.730 2.972 -10.443 1.00 0.00 C ATOM 405 CG LEU B 6 4.818 1.883 -10.575 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.620 0.824 -9.484 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.783 1.194 -11.949 1.00 0.00 C ATOM 0 H LEU B 6 4.784 5.659 -10.131 1.00 0.00 H new ATOM 0 HA LEU B 6 4.087 3.882 -12.362 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.693 3.298 -9.404 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.763 2.523 -10.671 1.00 0.00 H new ATOM 0 HG LEU B 6 5.785 2.373 -10.466 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.388 0.056 -9.578 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.695 1.294 -8.503 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.636 0.368 -9.594 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.565 0.436 -11.996 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.811 0.722 -12.095 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.948 1.935 -12.732 1.00 0.00 H new ATOM 419 N CYS B 7 1.851 5.078 -12.366 1.00 0.00 N ATOM 420 CA CYS B 7 0.705 5.984 -12.505 1.00 0.00 C ATOM 421 C CYS B 7 -0.415 5.381 -13.355 1.00 0.00 C ATOM 422 O CYS B 7 -0.181 4.519 -14.204 1.00 0.00 O ATOM 423 CB CYS B 7 1.207 7.313 -13.080 1.00 0.00 C ATOM 424 SG CYS B 7 0.176 8.760 -12.734 1.00 0.00 S ATOM 0 H CYS B 7 1.967 4.436 -13.150 1.00 0.00 H new ATOM 0 HA CYS B 7 0.263 6.154 -11.523 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.207 7.501 -12.690 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.301 7.207 -14.161 1.00 0.00 H new ATOM 429 N GLY B 8 -1.643 5.837 -13.099 1.00 0.00 N ATOM 430 CA GLY B 8 -2.854 5.489 -13.854 1.00 0.00 C ATOM 431 C GLY B 8 -3.066 3.982 -14.023 1.00 0.00 C ATOM 432 O GLY B 8 -2.947 3.206 -13.072 1.00 0.00 O ATOM 0 H GLY B 8 -1.831 6.483 -12.332 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.721 5.914 -13.348 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.802 5.952 -14.840 1.00 0.00 H new ATOM 436 N SER B 9 -3.354 3.560 -15.250 1.00 0.00 N ATOM 437 CA SER B 9 -3.593 2.154 -15.609 1.00 0.00 C ATOM 438 C SER B 9 -2.392 1.260 -15.273 1.00 0.00 C ATOM 439 O SER B 9 -2.571 0.149 -14.782 1.00 0.00 O ATOM 440 CB SER B 9 -3.910 2.045 -17.110 1.00 0.00 C ATOM 441 OG SER B 9 -4.985 2.906 -17.475 1.00 0.00 O ATOM 0 H SER B 9 -3.431 4.195 -16.045 1.00 0.00 H new ATOM 0 HA SER B 9 -4.442 1.807 -15.020 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.024 2.300 -17.691 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.167 1.015 -17.356 1.00 0.00 H new ATOM 0 HG SER B 9 -5.164 2.817 -18.434 1.00 0.00 H new ATOM 447 N HIS B 10 -1.161 1.752 -15.439 1.00 0.00 N ATOM 448 CA HIS B 10 0.047 0.987 -15.127 1.00 0.00 C ATOM 449 C HIS B 10 0.257 0.810 -13.611 1.00 0.00 C ATOM 450 O HIS B 10 0.746 -0.237 -13.184 1.00 0.00 O ATOM 451 CB HIS B 10 1.245 1.658 -15.813 1.00 0.00 C ATOM 452 CG HIS B 10 1.160 1.651 -17.324 1.00 0.00 C ATOM 453 ND1 HIS B 10 0.605 0.673 -18.119 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.622 2.630 -18.161 1.00 0.00 C ATOM 455 CE1 HIS B 10 0.728 1.054 -19.399 1.00 0.00 C ATOM 456 NE2 HIS B 10 1.346 2.247 -19.484 1.00 0.00 N ATOM 0 H HIS B 10 -0.975 2.690 -15.793 1.00 0.00 H new ATOM 0 HA HIS B 10 -0.063 -0.026 -15.515 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.321 2.689 -15.466 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.160 1.150 -15.507 1.00 0.00 H new ATOM 0 HD1 HIS B 10 0.175 -0.192 -17.791 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.115 3.542 -17.856 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.379 0.482 -20.246 1.00 0.00 H new ATOM 464 N LEU B 11 -0.180 1.768 -12.778 1.00 0.00 N ATOM 465 CA LEU B 11 -0.288 1.558 -11.333 1.00 0.00 C ATOM 466 C LEU B 11 -1.369 0.533 -11.003 1.00 0.00 C ATOM 467 O LEU B 11 -1.111 -0.354 -10.200 1.00 0.00 O ATOM 468 CB LEU B 11 -0.510 2.890 -10.599 1.00 0.00 C ATOM 469 CG LEU B 11 -0.515 2.709 -9.063 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.182 3.901 -8.401 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.931 2.566 -8.483 1.00 0.00 C ATOM 0 H LEU B 11 -0.464 2.698 -13.086 1.00 0.00 H new ATOM 0 HA LEU B 11 0.657 1.148 -10.977 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.274 3.594 -10.879 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.457 3.326 -10.916 1.00 0.00 H new ATOM 0 HG LEU B 11 0.019 1.783 -8.851 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.177 3.770 -7.319 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.211 3.963 -8.754 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.345 4.820 -8.658 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.870 2.442 -7.402 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.511 3.460 -8.714 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.418 1.695 -8.921 1.00 0.00 H new ATOM 483 N VAL B 12 -2.544 0.611 -11.629 1.00 0.00 N ATOM 484 CA VAL B 12 -3.633 -0.369 -11.416 1.00 0.00 C ATOM 485 C VAL B 12 -3.192 -1.795 -11.795 1.00 0.00 C ATOM 486 O VAL B 12 -3.510 -2.740 -11.072 1.00 0.00 O ATOM 487 CB VAL B 12 -4.933 0.048 -12.156 1.00 0.00 C ATOM 488 CG1 VAL B 12 -6.022 -1.038 -12.122 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.529 1.317 -11.521 1.00 0.00 C ATOM 0 H VAL B 12 -2.776 1.347 -12.296 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.860 -0.375 -10.350 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.640 0.218 -13.192 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.904 -0.685 -12.656 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.647 -1.944 -12.599 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.287 -1.255 -11.087 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.440 1.596 -12.051 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.763 1.124 -10.474 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.807 2.131 -11.587 1.00 0.00 H new ATOM 499 N GLU B 13 -2.408 -1.955 -12.866 1.00 0.00 N ATOM 500 CA GLU B 13 -1.769 -3.217 -13.245 1.00 0.00 C ATOM 501 C GLU B 13 -0.757 -3.681 -12.186 1.00 0.00 C ATOM 502 O GLU B 13 -0.831 -4.821 -11.732 1.00 0.00 O ATOM 503 CB GLU B 13 -1.061 -3.059 -14.602 1.00 0.00 C ATOM 504 CG GLU B 13 -2.020 -3.033 -15.800 1.00 0.00 C ATOM 505 CD GLU B 13 -1.244 -2.828 -17.113 1.00 0.00 C ATOM 506 OE1 GLU B 13 -0.727 -1.709 -17.348 1.00 0.00 O ATOM 507 OE2 GLU B 13 -1.148 -3.785 -17.918 1.00 0.00 O ATOM 0 H GLU B 13 -2.196 -1.191 -13.508 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.549 -3.974 -13.321 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.480 -2.137 -14.593 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.355 -3.879 -14.731 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -2.580 -3.967 -15.845 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -2.747 -2.231 -15.673 1.00 0.00 H new ATOM 514 N ALA B 14 0.167 -2.809 -11.756 1.00 0.00 N ATOM 515 CA ALA B 14 1.180 -3.144 -10.748 1.00 0.00 C ATOM 516 C ALA B 14 0.551 -3.531 -9.397 1.00 0.00 C ATOM 517 O ALA B 14 0.923 -4.543 -8.802 1.00 0.00 O ATOM 518 CB ALA B 14 2.141 -1.957 -10.607 1.00 0.00 C ATOM 0 H ALA B 14 0.232 -1.851 -12.099 1.00 0.00 H new ATOM 0 HA ALA B 14 1.733 -4.023 -11.079 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.901 -2.190 -9.861 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.622 -1.762 -11.566 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.585 -1.074 -10.294 1.00 0.00 H new ATOM 524 N LEU B 15 -0.450 -2.773 -8.944 1.00 0.00 N ATOM 525 CA LEU B 15 -1.235 -3.028 -7.741 1.00 0.00 C ATOM 526 C LEU B 15 -1.908 -4.401 -7.815 1.00 0.00 C ATOM 527 O LEU B 15 -1.673 -5.238 -6.948 1.00 0.00 O ATOM 528 CB LEU B 15 -2.230 -1.862 -7.578 1.00 0.00 C ATOM 529 CG LEU B 15 -3.163 -1.939 -6.357 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.399 -2.056 -5.034 1.00 0.00 C ATOM 531 CD2 LEU B 15 -4.034 -0.672 -6.328 1.00 0.00 C ATOM 0 H LEU B 15 -0.746 -1.927 -9.430 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.603 -3.068 -6.854 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.664 -0.932 -7.520 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.844 -1.806 -8.477 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.770 -2.839 -6.457 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.108 -2.107 -4.208 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.789 -2.959 -5.045 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.756 -1.185 -4.907 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.702 -0.710 -5.468 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.395 0.207 -6.252 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.623 -0.615 -7.243 1.00 0.00 H new ATOM 543 N TYR B 16 -2.650 -4.692 -8.887 1.00 0.00 N ATOM 544 CA TYR B 16 -3.235 -6.018 -9.122 1.00 0.00 C ATOM 545 C TYR B 16 -2.190 -7.152 -9.083 1.00 0.00 C ATOM 546 O TYR B 16 -2.428 -8.189 -8.462 1.00 0.00 O ATOM 547 CB TYR B 16 -3.982 -6.011 -10.463 1.00 0.00 C ATOM 548 CG TYR B 16 -4.480 -7.382 -10.890 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.459 -8.051 -10.125 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.930 -8.007 -12.026 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.890 -9.337 -10.496 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.357 -9.292 -12.405 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.337 -9.965 -11.638 1.00 0.00 C ATOM 554 OH TYR B 16 -5.748 -11.212 -12.002 1.00 0.00 O ATOM 0 H TYR B 16 -2.863 -4.014 -9.619 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.931 -6.222 -8.309 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.831 -5.331 -10.393 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.321 -5.617 -11.235 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.879 -7.574 -9.252 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.177 -7.497 -12.609 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.642 -9.845 -9.910 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.937 -9.765 -13.281 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.267 -11.492 -12.809 1.00 0.00 H new ATOM 564 N LEU B 17 -1.014 -6.944 -9.685 1.00 0.00 N ATOM 565 CA LEU B 17 0.084 -7.922 -9.704 1.00 0.00 C ATOM 566 C LEU B 17 0.743 -8.107 -8.327 1.00 0.00 C ATOM 567 O LEU B 17 1.099 -9.231 -7.980 1.00 0.00 O ATOM 568 CB LEU B 17 1.112 -7.520 -10.782 1.00 0.00 C ATOM 569 CG LEU B 17 0.622 -7.722 -12.234 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.588 -7.025 -13.200 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.507 -9.208 -12.610 1.00 0.00 C ATOM 0 H LEU B 17 -0.793 -6.080 -10.180 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.337 -8.895 -9.957 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.376 -6.472 -10.643 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.022 -8.101 -10.634 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.374 -7.286 -12.308 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.244 -7.167 -14.224 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.624 -5.959 -12.973 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.584 -7.453 -13.090 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.159 -9.297 -13.639 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.483 -9.684 -12.514 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.203 -9.698 -11.944 1.00 0.00 H new ATOM 583 N VAL B 18 0.854 -7.045 -7.529 1.00 0.00 N ATOM 584 CA VAL B 18 1.277 -7.102 -6.116 1.00 0.00 C ATOM 585 C VAL B 18 0.265 -7.886 -5.269 1.00 0.00 C ATOM 586 O VAL B 18 0.663 -8.730 -4.466 1.00 0.00 O ATOM 587 CB VAL B 18 1.501 -5.683 -5.533 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.615 -5.647 -4.001 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.794 -5.077 -6.101 1.00 0.00 C ATOM 0 H VAL B 18 0.650 -6.098 -7.847 1.00 0.00 H new ATOM 0 HA VAL B 18 2.230 -7.629 -6.081 1.00 0.00 H new ATOM 0 HB VAL B 18 0.618 -5.113 -5.821 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.771 -4.620 -3.672 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.697 -6.035 -3.559 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.458 -6.261 -3.684 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.942 -4.080 -5.685 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.640 -5.710 -5.835 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.718 -5.010 -7.186 1.00 0.00 H new ATOM 599 N CYS B 19 -1.037 -7.636 -5.460 1.00 0.00 N ATOM 600 CA CYS B 19 -2.096 -8.307 -4.695 1.00 0.00 C ATOM 601 C CYS B 19 -2.297 -9.777 -5.109 1.00 0.00 C ATOM 602 O CYS B 19 -2.698 -10.603 -4.285 1.00 0.00 O ATOM 603 CB CYS B 19 -3.412 -7.529 -4.824 1.00 0.00 C ATOM 604 SG CYS B 19 -3.372 -5.766 -4.396 1.00 0.00 S ATOM 0 H CYS B 19 -1.385 -6.966 -6.146 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.777 -8.319 -3.653 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.760 -7.620 -5.853 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.156 -8.014 -4.192 1.00 0.00 H new ATOM 609 N GLY B 20 -2.014 -10.123 -6.372 1.00 0.00 N ATOM 610 CA GLY B 20 -2.100 -11.483 -6.911 1.00 0.00 C ATOM 611 C GLY B 20 -3.558 -11.926 -7.033 1.00 0.00 C ATOM 612 O GLY B 20 -4.353 -11.292 -7.728 1.00 0.00 O ATOM 0 H GLY B 20 -1.710 -9.441 -7.067 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.620 -11.523 -7.889 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -1.559 -12.171 -6.262 1.00 0.00 H new ATOM 616 N GLU B 21 -3.911 -13.008 -6.340 1.00 0.00 N ATOM 617 CA GLU B 21 -5.284 -13.508 -6.220 1.00 0.00 C ATOM 618 C GLU B 21 -6.197 -12.554 -5.417 1.00 0.00 C ATOM 619 O GLU B 21 -7.422 -12.609 -5.570 1.00 0.00 O ATOM 620 CB GLU B 21 -5.282 -14.896 -5.548 1.00 0.00 C ATOM 621 CG GLU B 21 -4.622 -16.017 -6.373 1.00 0.00 C ATOM 622 CD GLU B 21 -3.090 -15.929 -6.505 1.00 0.00 C ATOM 623 OE1 GLU B 21 -2.423 -15.313 -5.635 1.00 0.00 O ATOM 624 OE2 GLU B 21 -2.543 -16.485 -7.486 1.00 0.00 O ATOM 0 H GLU B 21 -3.234 -13.577 -5.833 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.686 -13.575 -7.231 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -4.767 -14.819 -4.590 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.312 -15.181 -5.334 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.876 -16.975 -5.920 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -5.056 -16.012 -7.373 1.00 0.00 H new ATOM 631 N ARG B 22 -5.621 -11.689 -4.565 1.00 0.00 N ATOM 632 CA ARG B 22 -6.357 -10.727 -3.731 1.00 0.00 C ATOM 633 C ARG B 22 -6.786 -9.492 -4.542 1.00 0.00 C ATOM 634 O ARG B 22 -6.132 -9.115 -5.518 1.00 0.00 O ATOM 635 CB ARG B 22 -5.524 -10.318 -2.498 1.00 0.00 C ATOM 636 CG ARG B 22 -4.936 -11.527 -1.747 1.00 0.00 C ATOM 637 CD ARG B 22 -4.496 -11.224 -0.306 1.00 0.00 C ATOM 638 NE ARG B 22 -3.682 -10.002 -0.157 1.00 0.00 N ATOM 639 CZ ARG B 22 -2.394 -9.834 -0.430 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.687 -10.715 -1.104 1.00 0.00 N ATOM 641 NH2 ARG B 22 -1.785 -8.750 -0.003 1.00 0.00 N ATOM 0 H ARG B 22 -4.611 -11.639 -4.435 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.264 -11.219 -3.379 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.712 -9.663 -2.815 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.151 -9.743 -1.817 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.679 -12.324 -1.727 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.079 -11.904 -2.304 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.384 -11.132 0.319 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.926 -12.073 0.072 1.00 0.00 H new ATOM 0 HE ARG B 22 -4.172 -9.182 0.201 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.127 -11.571 -1.441 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.699 -10.542 -1.290 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.302 -8.051 0.531 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.795 -8.608 -0.205 1.00 0.00 H new ATOM 655 N GLY B 23 -7.862 -8.834 -4.105 1.00 0.00 N ATOM 656 CA GLY B 23 -8.340 -7.550 -4.634 1.00 0.00 C ATOM 657 C GLY B 23 -7.672 -6.351 -3.960 1.00 0.00 C ATOM 658 O GLY B 23 -6.808 -6.505 -3.092 1.00 0.00 O ATOM 0 H GLY B 23 -8.445 -9.190 -3.348 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.152 -7.511 -5.707 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.419 -7.484 -4.497 1.00 0.00 H new ATOM 662 N PHE B 24 -8.083 -5.146 -4.367 1.00 0.00 N ATOM 663 CA PHE B 24 -7.525 -3.873 -3.900 1.00 0.00 C ATOM 664 C PHE B 24 -8.551 -2.734 -3.806 1.00 0.00 C ATOM 665 O PHE B 24 -9.527 -2.665 -4.559 1.00 0.00 O ATOM 666 CB PHE B 24 -6.348 -3.469 -4.804 1.00 0.00 C ATOM 667 CG PHE B 24 -6.658 -3.401 -6.291 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.510 -4.549 -7.093 1.00 0.00 C ATOM 669 CD2 PHE B 24 -7.102 -2.201 -6.873 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.821 -4.495 -8.462 1.00 0.00 C ATOM 671 CE2 PHE B 24 -7.397 -2.143 -8.248 1.00 0.00 C ATOM 672 CZ PHE B 24 -7.262 -3.294 -9.041 1.00 0.00 C ATOM 0 H PHE B 24 -8.833 -5.026 -5.048 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.182 -4.038 -2.878 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.983 -2.494 -4.482 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.535 -4.179 -4.652 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.157 -5.471 -6.656 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -7.217 -1.318 -6.261 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.721 -5.381 -9.072 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -7.726 -1.215 -8.692 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.497 -3.256 -10.094 1.00 0.00 H new ATOM 682 N PHE B 25 -8.270 -1.806 -2.888 1.00 0.00 N ATOM 683 CA PHE B 25 -8.817 -0.452 -2.826 1.00 0.00 C ATOM 684 C PHE B 25 -8.049 0.465 -3.797 1.00 0.00 C ATOM 685 O PHE B 25 -6.923 0.163 -4.193 1.00 0.00 O ATOM 686 CB PHE B 25 -8.698 0.024 -1.367 1.00 0.00 C ATOM 687 CG PHE B 25 -9.135 1.455 -1.113 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.487 1.819 -1.274 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.189 2.427 -0.734 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.891 3.146 -1.048 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.594 3.752 -0.508 1.00 0.00 C ATOM 692 CZ PHE B 25 -9.945 4.112 -0.660 1.00 0.00 C ATOM 0 H PHE B 25 -7.618 -1.992 -2.126 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.864 -0.428 -3.129 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.293 -0.637 -0.737 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.660 -0.083 -1.051 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.213 1.077 -1.571 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.151 2.153 -0.617 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.927 3.424 -1.172 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.867 4.496 -0.217 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.256 5.130 -0.479 1.00 0.00 H new