USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.101 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -1.15 X(o=-1.1,f=-0.93) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 160:sc= 0.071 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0338 X(o=-0.034,f=-0.28) USER MOD Single : A 18 ASN : amide:sc= -1.56 K(o=-1.6,f=-3.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.999 K(o=-1,f=-7.8!) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -13.4! C(o=-17!,f=-13!) USER MOD Single : B 9 SER OG : rot -87:sc= 1.04 USER MOD Single : B 10 HIS : no HD1:sc= -4.2! C(o=-4.2!,f=-3.8!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.483 5.073 -9.838 1.00 0.00 N ATOM 2 CA GLY A 1 1.136 5.158 -8.390 1.00 0.00 C ATOM 3 C GLY A 1 2.416 5.103 -7.554 1.00 0.00 C ATOM 4 O GLY A 1 3.509 5.037 -8.079 1.00 0.00 O ATOM 0 H1 GLY A 1 1.287 5.986 -10.296 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.492 4.844 -9.940 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.912 4.330 -10.289 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.597 6.084 -8.188 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.474 4.337 -8.115 1.00 0.00 H new ATOM 10 N ILE A 2 2.289 5.129 -6.255 1.00 0.00 N ATOM 11 CA ILE A 2 3.500 5.079 -5.388 1.00 0.00 C ATOM 12 C ILE A 2 4.119 3.682 -5.456 1.00 0.00 C ATOM 13 O ILE A 2 5.316 3.517 -5.332 1.00 0.00 O ATOM 14 CB ILE A 2 3.112 5.399 -3.941 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.784 4.716 -3.598 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.960 6.912 -3.779 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.796 4.284 -2.131 1.00 0.00 C ATOM 0 H ILE A 2 1.400 5.183 -5.758 1.00 0.00 H new ATOM 0 HA ILE A 2 4.225 5.814 -5.737 1.00 0.00 H new ATOM 0 HB ILE A 2 3.890 5.034 -3.270 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.954 5.399 -3.780 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.631 3.850 -4.242 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.684 7.142 -2.750 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.904 7.400 -4.019 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.183 7.274 -4.453 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.851 3.798 -1.887 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.617 3.586 -1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.929 5.159 -1.495 1.00 0.00 H new ATOM 29 N VAL A 3 3.315 2.675 -5.654 1.00 0.00 N ATOM 30 CA VAL A 3 3.849 1.296 -5.732 1.00 0.00 C ATOM 31 C VAL A 3 4.834 1.192 -6.901 1.00 0.00 C ATOM 32 O VAL A 3 5.881 0.586 -6.790 1.00 0.00 O ATOM 33 CB VAL A 3 2.676 0.329 -5.929 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.669 0.923 -6.918 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.190 -0.995 -6.476 1.00 0.00 C ATOM 0 H VAL A 3 2.304 2.753 -5.765 1.00 0.00 H new ATOM 0 HA VAL A 3 4.378 1.041 -4.814 1.00 0.00 H new ATOM 0 HB VAL A 3 2.188 0.166 -4.968 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.839 0.230 -7.052 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.292 1.869 -6.530 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.158 1.093 -7.877 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.354 -1.680 -6.615 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.684 -0.826 -7.433 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.901 -1.428 -5.772 1.00 0.00 H new ATOM 45 N GLU A 4 4.509 1.777 -8.019 1.00 0.00 N ATOM 46 CA GLU A 4 5.427 1.709 -9.190 1.00 0.00 C ATOM 47 C GLU A 4 6.690 2.520 -8.897 1.00 0.00 C ATOM 48 O GLU A 4 7.784 2.139 -9.263 1.00 0.00 O ATOM 49 CB GLU A 4 4.726 2.285 -10.422 1.00 0.00 C ATOM 50 CG GLU A 4 4.510 1.174 -11.452 1.00 0.00 C ATOM 51 CD GLU A 4 4.527 1.773 -12.860 1.00 0.00 C ATOM 52 OE1 GLU A 4 5.016 2.881 -13.006 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.050 1.113 -13.768 1.00 0.00 O ATOM 0 H GLU A 4 3.647 2.300 -8.173 1.00 0.00 H new ATOM 0 HA GLU A 4 5.698 0.670 -9.378 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.769 2.723 -10.138 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.327 3.085 -10.855 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.290 0.419 -11.357 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.559 0.674 -11.269 1.00 0.00 H new ATOM 60 N GLN A 5 6.546 3.636 -8.240 1.00 0.00 N ATOM 61 CA GLN A 5 7.737 4.475 -7.924 1.00 0.00 C ATOM 62 C GLN A 5 8.445 3.917 -6.688 1.00 0.00 C ATOM 63 O GLN A 5 9.653 3.977 -6.572 1.00 0.00 O ATOM 64 CB GLN A 5 7.290 5.912 -7.650 1.00 0.00 C ATOM 65 CG GLN A 5 8.275 6.886 -8.300 1.00 0.00 C ATOM 66 CD GLN A 5 9.702 6.528 -7.878 1.00 0.00 C ATOM 67 OE1 GLN A 5 10.491 6.077 -8.684 1.00 0.00 O ATOM 68 NE2 GLN A 5 10.068 6.712 -6.639 1.00 0.00 N ATOM 0 H GLN A 5 5.655 4.005 -7.907 1.00 0.00 H new ATOM 0 HA GLN A 5 8.423 4.462 -8.771 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.287 6.074 -8.046 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.241 6.090 -6.576 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.184 6.842 -9.385 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.042 7.908 -8.002 1.00 0.00 H new ATOM 0 HE21 GLN A 5 9.405 7.091 -5.962 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.017 6.477 -6.347 1.00 0.00 H new ATOM 77 N CYS A 6 7.703 3.378 -5.761 1.00 0.00 N ATOM 78 CA CYS A 6 8.335 2.822 -4.531 1.00 0.00 C ATOM 79 C CYS A 6 8.458 1.301 -4.653 1.00 0.00 C ATOM 80 O CYS A 6 8.764 0.618 -3.696 1.00 0.00 O ATOM 81 CB CYS A 6 7.474 3.168 -3.315 1.00 0.00 C ATOM 82 SG CYS A 6 7.894 4.829 -2.734 1.00 0.00 S ATOM 0 H CYS A 6 6.687 3.298 -5.801 1.00 0.00 H new ATOM 0 HA CYS A 6 9.328 3.254 -4.410 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.417 3.119 -3.578 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.639 2.440 -2.520 1.00 0.00 H new ATOM 87 N CYS A 7 8.222 0.768 -5.821 1.00 0.00 N ATOM 88 CA CYS A 7 8.326 -0.709 -6.006 1.00 0.00 C ATOM 89 C CYS A 7 9.559 -1.236 -5.267 1.00 0.00 C ATOM 90 O CYS A 7 9.455 -2.051 -4.372 1.00 0.00 O ATOM 91 CB CYS A 7 8.452 -1.029 -7.497 1.00 0.00 C ATOM 92 SG CYS A 7 7.494 -2.518 -7.873 1.00 0.00 S ATOM 0 H CYS A 7 7.961 1.292 -6.657 1.00 0.00 H new ATOM 0 HA CYS A 7 7.432 -1.186 -5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.091 -0.190 -8.092 1.00 0.00 H new ATOM 0 HB3 CYS A 7 9.499 -1.180 -7.761 1.00 0.00 H new ATOM 97 N THR A 8 10.725 -0.777 -5.632 1.00 0.00 N ATOM 98 CA THR A 8 11.962 -1.254 -4.950 1.00 0.00 C ATOM 99 C THR A 8 11.730 -1.299 -3.437 1.00 0.00 C ATOM 100 O THR A 8 11.536 -0.283 -2.799 1.00 0.00 O ATOM 101 CB THR A 8 13.116 -0.298 -5.260 1.00 0.00 C ATOM 102 OG1 THR A 8 12.713 0.618 -6.268 1.00 0.00 O ATOM 103 CG2 THR A 8 14.326 -1.097 -5.748 1.00 0.00 C ATOM 0 H THR A 8 10.875 -0.092 -6.373 1.00 0.00 H new ATOM 0 HA THR A 8 12.210 -2.253 -5.308 1.00 0.00 H new ATOM 0 HB THR A 8 13.386 0.251 -4.358 1.00 0.00 H new ATOM 0 HG1 THR A 8 13.451 1.232 -6.466 1.00 0.00 H new ATOM 0 HG21 THR A 8 15.147 -0.415 -5.969 1.00 0.00 H new ATOM 0 HG22 THR A 8 14.635 -1.799 -4.973 1.00 0.00 H new ATOM 0 HG23 THR A 8 14.059 -1.647 -6.650 1.00 0.00 H new ATOM 111 N SER A 9 11.748 -2.470 -2.860 1.00 0.00 N ATOM 112 CA SER A 9 11.529 -2.583 -1.389 1.00 0.00 C ATOM 113 C SER A 9 10.377 -1.667 -0.971 1.00 0.00 C ATOM 114 O SER A 9 9.419 -1.492 -1.698 1.00 0.00 O ATOM 115 CB SER A 9 12.800 -2.169 -0.650 1.00 0.00 C ATOM 116 OG SER A 9 13.928 -2.416 -1.478 1.00 0.00 O ATOM 0 H SER A 9 11.905 -3.354 -3.344 1.00 0.00 H new ATOM 0 HA SER A 9 11.282 -3.615 -1.139 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.753 -1.112 -0.386 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.890 -2.727 0.282 1.00 0.00 H new ATOM 0 HG SER A 9 14.745 -2.149 -1.006 1.00 0.00 H new ATOM 122 N ILE A 10 10.457 -1.081 0.195 1.00 0.00 N ATOM 123 CA ILE A 10 9.358 -0.183 0.645 1.00 0.00 C ATOM 124 C ILE A 10 9.909 1.191 1.006 1.00 0.00 C ATOM 125 O ILE A 10 10.888 1.312 1.715 1.00 0.00 O ATOM 126 CB ILE A 10 8.683 -0.766 1.891 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.390 0.016 2.158 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.628 -0.638 3.092 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.940 -0.187 3.605 1.00 0.00 C ATOM 0 H ILE A 10 11.232 -1.186 0.850 1.00 0.00 H new ATOM 0 HA ILE A 10 8.640 -0.094 -0.170 1.00 0.00 H new ATOM 0 HB ILE A 10 8.451 -1.820 1.735 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.551 1.077 1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.608 -0.317 1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.148 -1.053 3.978 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.550 -1.184 2.890 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.859 0.413 3.263 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.022 0.373 3.782 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.759 -1.247 3.785 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.718 0.168 4.281 1.00 0.00 H new ATOM 141 N CYS A 11 9.261 2.230 0.569 1.00 0.00 N ATOM 142 CA CYS A 11 9.725 3.584 0.947 1.00 0.00 C ATOM 143 C CYS A 11 8.833 4.050 2.093 1.00 0.00 C ATOM 144 O CYS A 11 7.632 4.148 1.946 1.00 0.00 O ATOM 145 CB CYS A 11 9.591 4.537 -0.245 1.00 0.00 C ATOM 146 SG CYS A 11 7.849 4.673 -0.722 1.00 0.00 S ATOM 0 H CYS A 11 8.436 2.199 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 11 10.773 3.570 1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.985 5.519 0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.181 4.170 -1.085 1.00 0.00 H new ATOM 151 N SER A 12 9.405 4.321 3.233 1.00 0.00 N ATOM 152 CA SER A 12 8.591 4.758 4.397 1.00 0.00 C ATOM 153 C SER A 12 7.280 3.965 4.439 1.00 0.00 C ATOM 154 O SER A 12 6.305 4.342 3.827 1.00 0.00 O ATOM 155 CB SER A 12 8.278 6.249 4.267 1.00 0.00 C ATOM 156 OG SER A 12 7.149 6.564 5.071 1.00 0.00 O ATOM 0 H SER A 12 10.408 4.258 3.407 1.00 0.00 H new ATOM 0 HA SER A 12 9.150 4.579 5.315 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.138 6.841 4.579 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.079 6.501 3.225 1.00 0.00 H new ATOM 0 HG SER A 12 7.134 7.527 5.251 1.00 0.00 H new ATOM 162 N LEU A 13 7.228 2.881 5.168 1.00 0.00 N ATOM 163 CA LEU A 13 5.948 2.123 5.232 1.00 0.00 C ATOM 164 C LEU A 13 4.884 3.122 5.638 1.00 0.00 C ATOM 165 O LEU A 13 3.738 3.042 5.241 1.00 0.00 O ATOM 166 CB LEU A 13 6.046 1.007 6.275 1.00 0.00 C ATOM 167 CG LEU A 13 4.707 0.272 6.363 1.00 0.00 C ATOM 168 CD1 LEU A 13 4.957 -1.231 6.498 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.932 0.771 7.585 1.00 0.00 C ATOM 0 H LEU A 13 8.000 2.495 5.711 1.00 0.00 H new ATOM 0 HA LEU A 13 5.714 1.659 4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.839 0.310 6.004 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.308 1.425 7.247 1.00 0.00 H new ATOM 0 HG LEU A 13 4.127 0.464 5.460 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.003 -1.754 6.561 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.510 -1.587 5.629 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.537 -1.424 7.401 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.978 0.248 7.649 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.512 0.579 8.487 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.753 1.842 7.490 1.00 0.00 H new ATOM 181 N TYR A 14 5.284 4.094 6.397 1.00 0.00 N ATOM 182 CA TYR A 14 4.334 5.155 6.810 1.00 0.00 C ATOM 183 C TYR A 14 3.830 5.838 5.541 1.00 0.00 C ATOM 184 O TYR A 14 2.691 6.250 5.453 1.00 0.00 O ATOM 185 CB TYR A 14 5.048 6.174 7.701 1.00 0.00 C ATOM 186 CG TYR A 14 5.750 5.454 8.827 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.003 4.791 9.808 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.148 5.451 8.891 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.654 4.124 10.852 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.800 4.784 9.935 1.00 0.00 C ATOM 191 CZ TYR A 14 7.053 4.121 10.916 1.00 0.00 C ATOM 192 OH TYR A 14 7.695 3.464 11.946 1.00 0.00 O ATOM 0 H TYR A 14 6.234 4.201 6.752 1.00 0.00 H new ATOM 0 HA TYR A 14 3.504 4.730 7.374 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.769 6.744 7.114 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.329 6.888 8.104 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.924 4.794 9.759 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.724 5.963 8.135 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.078 3.612 11.608 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.879 4.781 9.984 1.00 0.00 H new ATOM 0 HH TYR A 14 8.665 3.559 11.840 1.00 0.00 H new ATOM 202 N GLN A 15 4.673 5.939 4.542 1.00 0.00 N ATOM 203 CA GLN A 15 4.237 6.569 3.266 1.00 0.00 C ATOM 204 C GLN A 15 3.191 5.662 2.617 1.00 0.00 C ATOM 205 O GLN A 15 2.140 6.110 2.204 1.00 0.00 O ATOM 206 CB GLN A 15 5.435 6.732 2.326 1.00 0.00 C ATOM 207 CG GLN A 15 6.063 8.112 2.534 1.00 0.00 C ATOM 208 CD GLN A 15 5.385 9.127 1.612 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.315 8.926 0.416 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.880 10.217 2.121 1.00 0.00 N ATOM 0 H GLN A 15 5.639 5.613 4.559 1.00 0.00 H new ATOM 0 HA GLN A 15 3.814 7.554 3.462 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.172 5.952 2.520 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.116 6.618 1.290 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.953 8.420 3.574 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.132 8.072 2.324 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.939 10.386 3.125 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.426 10.900 1.515 1.00 0.00 H new ATOM 219 N LEU A 16 3.456 4.381 2.549 1.00 0.00 N ATOM 220 CA LEU A 16 2.456 3.454 1.959 1.00 0.00 C ATOM 221 C LEU A 16 1.241 3.452 2.878 1.00 0.00 C ATOM 222 O LEU A 16 0.113 3.577 2.443 1.00 0.00 O ATOM 223 CB LEU A 16 3.044 2.044 1.871 1.00 0.00 C ATOM 224 CG LEU A 16 3.215 1.652 0.403 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.845 1.592 -0.273 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.086 2.694 -0.303 1.00 0.00 C ATOM 0 H LEU A 16 4.318 3.944 2.876 1.00 0.00 H new ATOM 0 HA LEU A 16 2.179 3.773 0.954 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.006 2.007 2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.388 1.333 2.374 1.00 0.00 H new ATOM 0 HG LEU A 16 3.693 0.674 0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.968 1.313 -1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.223 0.851 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.366 2.569 -0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.209 2.416 -1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.607 3.671 -0.241 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.063 2.738 0.178 1.00 0.00 H new ATOM 238 N GLU A 17 1.472 3.337 4.157 1.00 0.00 N ATOM 239 CA GLU A 17 0.342 3.356 5.123 1.00 0.00 C ATOM 240 C GLU A 17 -0.360 4.711 5.029 1.00 0.00 C ATOM 241 O GLU A 17 -1.568 4.807 5.123 1.00 0.00 O ATOM 242 CB GLU A 17 0.878 3.152 6.542 1.00 0.00 C ATOM 243 CG GLU A 17 0.064 2.065 7.247 1.00 0.00 C ATOM 244 CD GLU A 17 -0.934 2.716 8.207 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.938 3.222 7.734 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.677 2.696 9.400 1.00 0.00 O ATOM 0 H GLU A 17 2.397 3.231 4.574 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.361 2.557 4.890 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.930 2.868 6.507 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.819 4.085 7.102 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.465 1.458 6.512 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.728 1.396 7.794 1.00 0.00 H new ATOM 253 N ASN A 18 0.393 5.758 4.837 1.00 0.00 N ATOM 254 CA ASN A 18 -0.216 7.112 4.728 1.00 0.00 C ATOM 255 C ASN A 18 -1.023 7.207 3.430 1.00 0.00 C ATOM 256 O ASN A 18 -1.887 8.049 3.288 1.00 0.00 O ATOM 257 CB ASN A 18 0.890 8.169 4.719 1.00 0.00 C ATOM 258 CG ASN A 18 1.321 8.470 6.155 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.744 7.959 7.095 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.320 9.283 6.367 1.00 0.00 N ATOM 0 H ASN A 18 1.409 5.733 4.751 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.876 7.283 5.579 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.742 7.814 4.139 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.534 9.079 4.237 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.616 9.489 7.321 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.805 9.712 5.579 1.00 0.00 H new ATOM 267 N TYR A 19 -0.752 6.350 2.481 1.00 0.00 N ATOM 268 CA TYR A 19 -1.511 6.399 1.201 1.00 0.00 C ATOM 269 C TYR A 19 -2.998 6.479 1.522 1.00 0.00 C ATOM 270 O TYR A 19 -3.708 7.335 1.033 1.00 0.00 O ATOM 271 CB TYR A 19 -1.232 5.131 0.387 1.00 0.00 C ATOM 272 CG TYR A 19 -2.090 5.125 -0.857 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.536 6.333 -1.407 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.437 3.911 -1.462 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.328 6.327 -2.561 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.229 3.905 -2.616 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.674 5.113 -3.166 1.00 0.00 C ATOM 278 OH TYR A 19 -4.455 5.107 -4.304 1.00 0.00 O ATOM 0 H TYR A 19 -0.040 5.622 2.538 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.205 7.269 0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.178 5.088 0.113 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.442 4.247 0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.269 7.270 -0.941 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.093 2.979 -1.038 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.672 7.259 -2.985 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.497 2.968 -3.082 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.601 4.183 -4.596 1.00 0.00 H new ATOM 288 N CYS A 20 -3.465 5.591 2.354 1.00 0.00 N ATOM 289 CA CYS A 20 -4.906 5.596 2.734 1.00 0.00 C ATOM 290 C CYS A 20 -5.768 5.889 1.502 1.00 0.00 C ATOM 291 O CYS A 20 -5.313 5.798 0.379 1.00 0.00 O ATOM 292 CB CYS A 20 -5.141 6.665 3.803 1.00 0.00 C ATOM 293 SG CYS A 20 -4.399 6.120 5.363 1.00 0.00 S ATOM 0 H CYS A 20 -2.907 4.857 2.790 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.182 4.619 3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.703 7.612 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.209 6.836 3.935 1.00 0.00 H new ATOM 298 N ASN A 21 -7.012 6.232 1.699 1.00 0.00 N ATOM 299 CA ASN A 21 -7.896 6.524 0.536 1.00 0.00 C ATOM 300 C ASN A 21 -7.789 8.007 0.173 1.00 0.00 C ATOM 301 O ASN A 21 -7.281 8.299 -0.898 1.00 0.00 O ATOM 302 CB ASN A 21 -9.345 6.192 0.900 1.00 0.00 C ATOM 303 CG ASN A 21 -9.693 6.835 2.244 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.003 6.634 3.224 1.00 0.00 O ATOM 305 ND2 ASN A 21 -10.744 7.604 2.333 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.216 8.824 0.971 1.00 0.00 O ATOM 0 H ASN A 21 -7.453 6.322 2.614 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.587 5.918 -0.316 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.019 6.557 0.125 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.479 5.112 0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.986 8.036 3.225 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.323 7.773 1.511 1.00 0.00 H new ATOM 383 N HIS B 5 6.425 -6.145 1.276 1.00 0.00 N ATOM 384 CA HIS B 5 6.091 -6.619 -0.094 1.00 0.00 C ATOM 385 C HIS B 5 7.384 -6.925 -0.855 1.00 0.00 C ATOM 386 O HIS B 5 8.453 -6.977 -0.279 1.00 0.00 O ATOM 387 CB HIS B 5 5.299 -5.541 -0.835 1.00 0.00 C ATOM 388 CG HIS B 5 5.824 -4.186 -0.456 1.00 0.00 C ATOM 389 ND1 HIS B 5 5.197 -3.052 -0.004 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 7.172 -3.874 -0.519 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 6.138 -2.051 0.211 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 7.310 -2.599 -0.115 1.00 0.00 N flip ATOM 0 HA HIS B 5 5.486 -7.523 -0.027 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.384 -5.688 -1.912 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.241 -5.616 -0.585 1.00 0.00 H new ATOM 0 HD1 HIS B 5 4.193 -2.958 0.151 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.967 -4.534 -0.835 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.959 -1.047 0.565 1.00 0.00 H new ATOM 400 N LEU B 6 7.300 -7.133 -2.142 1.00 0.00 N ATOM 401 CA LEU B 6 8.531 -7.441 -2.924 1.00 0.00 C ATOM 402 C LEU B 6 8.459 -6.771 -4.299 1.00 0.00 C ATOM 403 O LEU B 6 9.111 -7.190 -5.234 1.00 0.00 O ATOM 404 CB LEU B 6 8.655 -8.955 -3.103 1.00 0.00 C ATOM 405 CG LEU B 6 8.242 -9.657 -1.808 1.00 0.00 C ATOM 406 CD1 LEU B 6 6.729 -9.886 -1.812 1.00 0.00 C ATOM 407 CD2 LEU B 6 8.960 -11.005 -1.709 1.00 0.00 C ATOM 0 H LEU B 6 6.436 -7.103 -2.683 1.00 0.00 H new ATOM 0 HA LEU B 6 9.400 -7.062 -2.386 1.00 0.00 H new ATOM 0 HB2 LEU B 6 8.023 -9.287 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU B 6 9.681 -9.219 -3.361 1.00 0.00 H new ATOM 0 HG LEU B 6 8.514 -9.035 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.434 -10.386 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.216 -8.927 -1.885 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.457 -10.508 -2.665 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.667 -11.507 -0.787 1.00 0.00 H new ATOM 0 HD22 LEU B 6 8.687 -11.626 -2.562 1.00 0.00 H new ATOM 0 HD23 LEU B 6 10.038 -10.844 -1.707 1.00 0.00 H new ATOM 419 N CYS B 7 7.674 -5.735 -4.431 1.00 0.00 N ATOM 420 CA CYS B 7 7.567 -5.042 -5.747 1.00 0.00 C ATOM 421 C CYS B 7 6.985 -6.004 -6.782 1.00 0.00 C ATOM 422 O CYS B 7 7.681 -6.828 -7.342 1.00 0.00 O ATOM 423 CB CYS B 7 8.955 -4.576 -6.201 1.00 0.00 C ATOM 424 SG CYS B 7 8.870 -3.996 -7.914 1.00 0.00 S ATOM 0 H CYS B 7 7.103 -5.339 -3.684 1.00 0.00 H new ATOM 0 HA CYS B 7 6.913 -4.176 -5.647 1.00 0.00 H new ATOM 0 HB2 CYS B 7 9.311 -3.776 -5.553 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.670 -5.395 -6.119 1.00 0.00 H new ATOM 429 N GLY B 8 5.711 -5.906 -7.037 1.00 0.00 N ATOM 430 CA GLY B 8 5.076 -6.813 -8.033 1.00 0.00 C ATOM 431 C GLY B 8 3.801 -7.401 -7.435 1.00 0.00 C ATOM 432 O GLY B 8 3.747 -8.563 -7.087 1.00 0.00 O ATOM 0 H GLY B 8 5.080 -5.235 -6.598 1.00 0.00 H new ATOM 0 HA2 GLY B 8 4.844 -6.265 -8.946 1.00 0.00 H new ATOM 0 HA3 GLY B 8 5.765 -7.612 -8.307 1.00 0.00 H new ATOM 436 N SER B 9 2.779 -6.597 -7.310 1.00 0.00 N ATOM 437 CA SER B 9 1.490 -7.082 -6.730 1.00 0.00 C ATOM 438 C SER B 9 1.554 -7.034 -5.199 1.00 0.00 C ATOM 439 O SER B 9 0.580 -6.730 -4.541 1.00 0.00 O ATOM 440 CB SER B 9 1.219 -8.517 -7.186 1.00 0.00 C ATOM 441 OG SER B 9 1.682 -9.421 -6.191 1.00 0.00 O ATOM 0 H SER B 9 2.781 -5.615 -7.587 1.00 0.00 H new ATOM 0 HA SER B 9 0.683 -6.436 -7.077 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.152 -8.661 -7.357 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.723 -8.711 -8.133 1.00 0.00 H new ATOM 0 HG SER B 9 2.631 -9.614 -6.340 1.00 0.00 H new ATOM 447 N HIS B 10 2.688 -7.336 -4.624 1.00 0.00 N ATOM 448 CA HIS B 10 2.799 -7.309 -3.142 1.00 0.00 C ATOM 449 C HIS B 10 2.743 -5.863 -2.645 1.00 0.00 C ATOM 450 O HIS B 10 2.065 -5.555 -1.685 1.00 0.00 O ATOM 451 CB HIS B 10 4.124 -7.945 -2.718 1.00 0.00 C ATOM 452 CG HIS B 10 3.934 -9.427 -2.546 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.609 -9.994 -1.323 1.00 0.00 N ATOM 454 CD2 HIS B 10 4.019 -10.472 -3.433 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.511 -11.323 -1.506 1.00 0.00 C ATOM 456 NE2 HIS B 10 3.752 -11.669 -2.774 1.00 0.00 N ATOM 0 H HIS B 10 3.540 -7.600 -5.119 1.00 0.00 H new ATOM 0 HA HIS B 10 1.971 -7.870 -2.709 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.890 -7.750 -3.468 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.471 -7.501 -1.785 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.257 -10.379 -4.482 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.267 -12.025 -0.723 1.00 0.00 H new ATOM 0 HE2 HIS B 10 3.742 -12.608 -3.173 1.00 0.00 H new ATOM 464 N LEU B 11 3.449 -4.972 -3.286 1.00 0.00 N ATOM 465 CA LEU B 11 3.428 -3.552 -2.836 1.00 0.00 C ATOM 466 C LEU B 11 1.990 -3.037 -2.847 1.00 0.00 C ATOM 467 O LEU B 11 1.537 -2.417 -1.905 1.00 0.00 O ATOM 468 CB LEU B 11 4.285 -2.698 -3.772 1.00 0.00 C ATOM 469 CG LEU B 11 4.898 -1.540 -2.981 1.00 0.00 C ATOM 470 CD1 LEU B 11 6.026 -0.903 -3.792 1.00 0.00 C ATOM 471 CD2 LEU B 11 3.822 -0.489 -2.698 1.00 0.00 C ATOM 0 H LEU B 11 4.036 -5.165 -4.097 1.00 0.00 H new ATOM 0 HA LEU B 11 3.831 -3.489 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU B 11 5.072 -3.305 -4.218 1.00 0.00 H new ATOM 0 HB3 LEU B 11 3.677 -2.313 -4.590 1.00 0.00 H new ATOM 0 HG LEU B 11 5.297 -1.918 -2.040 1.00 0.00 H new ATOM 0 HD11 LEU B 11 6.460 -0.079 -3.226 1.00 0.00 H new ATOM 0 HD12 LEU B 11 6.795 -1.649 -3.995 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.629 -0.526 -4.734 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.258 0.336 -2.135 1.00 0.00 H new ATOM 0 HD22 LEU B 11 3.423 -0.114 -3.640 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.017 -0.940 -2.117 1.00 0.00 H new ATOM 483 N VAL B 12 1.260 -3.289 -3.899 1.00 0.00 N ATOM 484 CA VAL B 12 -0.147 -2.810 -3.947 1.00 0.00 C ATOM 485 C VAL B 12 -0.945 -3.516 -2.856 1.00 0.00 C ATOM 486 O VAL B 12 -1.628 -2.890 -2.070 1.00 0.00 O ATOM 487 CB VAL B 12 -0.756 -3.118 -5.316 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.270 -2.907 -5.261 1.00 0.00 C ATOM 489 CG2 VAL B 12 -0.149 -2.183 -6.365 1.00 0.00 C ATOM 0 H VAL B 12 1.576 -3.803 -4.722 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.174 -1.732 -3.786 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.543 -4.153 -5.584 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.704 -3.127 -6.237 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.703 -3.572 -4.514 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.484 -1.872 -4.994 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.582 -2.401 -7.341 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.362 -1.148 -6.097 1.00 0.00 H new ATOM 0 HG23 VAL B 12 0.930 -2.333 -6.405 1.00 0.00 H new ATOM 499 N GLU B 13 -0.846 -4.812 -2.781 1.00 0.00 N ATOM 500 CA GLU B 13 -1.582 -5.539 -1.716 1.00 0.00 C ATOM 501 C GLU B 13 -1.182 -4.930 -0.376 1.00 0.00 C ATOM 502 O GLU B 13 -1.950 -4.901 0.566 1.00 0.00 O ATOM 503 CB GLU B 13 -1.204 -7.021 -1.745 1.00 0.00 C ATOM 504 CG GLU B 13 -2.377 -7.857 -1.231 1.00 0.00 C ATOM 505 CD GLU B 13 -2.367 -9.226 -1.913 1.00 0.00 C ATOM 506 OE1 GLU B 13 -1.703 -10.114 -1.406 1.00 0.00 O ATOM 507 OE2 GLU B 13 -3.024 -9.363 -2.932 1.00 0.00 O ATOM 0 H GLU B 13 -0.291 -5.395 -3.407 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.658 -5.453 -1.868 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.947 -7.322 -2.761 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.322 -7.194 -1.128 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -2.305 -7.977 -0.150 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -3.318 -7.345 -1.433 1.00 0.00 H new ATOM 514 N ALA B 14 0.023 -4.433 -0.293 1.00 0.00 N ATOM 515 CA ALA B 14 0.493 -3.811 0.972 1.00 0.00 C ATOM 516 C ALA B 14 -0.270 -2.509 1.203 1.00 0.00 C ATOM 517 O ALA B 14 -0.708 -2.217 2.297 1.00 0.00 O ATOM 518 CB ALA B 14 1.990 -3.518 0.875 1.00 0.00 C ATOM 0 H ALA B 14 0.703 -4.433 -1.053 1.00 0.00 H new ATOM 0 HA ALA B 14 0.315 -4.493 1.804 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.332 -3.062 1.804 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.533 -4.448 0.706 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.174 -2.835 0.046 1.00 0.00 H new ATOM 524 N LEU B 15 -0.436 -1.728 0.173 1.00 0.00 N ATOM 525 CA LEU B 15 -1.174 -0.444 0.321 1.00 0.00 C ATOM 526 C LEU B 15 -2.575 -0.749 0.858 1.00 0.00 C ATOM 527 O LEU B 15 -3.140 0.002 1.628 1.00 0.00 O ATOM 528 CB LEU B 15 -1.239 0.273 -1.042 1.00 0.00 C ATOM 529 CG LEU B 15 -2.541 -0.064 -1.779 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.648 0.882 -1.309 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.331 0.106 -3.285 1.00 0.00 C ATOM 0 H LEU B 15 -0.092 -1.924 -0.767 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.663 0.217 1.022 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.169 1.351 -0.894 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.385 -0.021 -1.652 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.826 -1.094 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.575 0.645 -1.831 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.796 0.764 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.363 1.912 -1.525 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.255 -0.133 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.048 1.137 -3.499 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.539 -0.564 -3.620 1.00 0.00 H new ATOM 543 N TYR B 16 -3.138 -1.853 0.464 1.00 0.00 N ATOM 544 CA TYR B 16 -4.487 -2.208 0.970 1.00 0.00 C ATOM 545 C TYR B 16 -4.388 -2.441 2.476 1.00 0.00 C ATOM 546 O TYR B 16 -5.144 -1.898 3.257 1.00 0.00 O ATOM 547 CB TYR B 16 -4.974 -3.485 0.284 1.00 0.00 C ATOM 548 CG TYR B 16 -6.378 -3.276 -0.230 1.00 0.00 C ATOM 549 CD1 TYR B 16 -6.584 -2.763 -1.515 1.00 0.00 C ATOM 550 CD2 TYR B 16 -7.475 -3.596 0.580 1.00 0.00 C ATOM 551 CE1 TYR B 16 -7.886 -2.568 -1.992 1.00 0.00 C ATOM 552 CE2 TYR B 16 -8.777 -3.402 0.104 1.00 0.00 C ATOM 553 CZ TYR B 16 -8.982 -2.888 -1.182 1.00 0.00 C ATOM 554 OH TYR B 16 -10.265 -2.696 -1.652 1.00 0.00 O ATOM 0 H TYR B 16 -2.724 -2.523 -0.184 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.192 -1.404 0.759 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.309 -3.745 -0.539 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.953 -4.319 0.986 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.738 -2.517 -2.140 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -7.316 -3.992 1.572 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -8.045 -2.171 -2.984 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -9.623 -3.649 0.728 1.00 0.00 H new ATOM 0 HH TYR B 16 -10.909 -2.969 -0.966 1.00 0.00 H new ATOM 564 N LEU B 17 -3.451 -3.250 2.884 1.00 0.00 N ATOM 565 CA LEU B 17 -3.279 -3.536 4.336 1.00 0.00 C ATOM 566 C LEU B 17 -2.748 -2.304 5.074 1.00 0.00 C ATOM 567 O LEU B 17 -3.205 -1.974 6.151 1.00 0.00 O ATOM 568 CB LEU B 17 -2.303 -4.700 4.516 1.00 0.00 C ATOM 569 CG LEU B 17 -3.076 -6.020 4.501 1.00 0.00 C ATOM 570 CD1 LEU B 17 -4.135 -6.004 5.605 1.00 0.00 C ATOM 571 CD2 LEU B 17 -3.759 -6.194 3.143 1.00 0.00 C ATOM 0 H LEU B 17 -2.792 -3.729 2.270 1.00 0.00 H new ATOM 0 HA LEU B 17 -4.250 -3.799 4.755 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.560 -4.692 3.719 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.762 -4.593 5.456 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.387 -6.847 4.671 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -4.686 -6.944 5.594 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.650 -5.879 6.573 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -4.825 -5.177 5.435 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -4.310 -7.134 3.131 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -4.448 -5.367 2.974 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -3.005 -6.205 2.355 1.00 0.00 H new ATOM 583 N VAL B 18 -1.779 -1.627 4.520 1.00 0.00 N ATOM 584 CA VAL B 18 -1.227 -0.431 5.221 1.00 0.00 C ATOM 585 C VAL B 18 -2.366 0.554 5.493 1.00 0.00 C ATOM 586 O VAL B 18 -2.521 1.054 6.589 1.00 0.00 O ATOM 587 CB VAL B 18 -0.151 0.244 4.357 1.00 0.00 C ATOM 588 CG1 VAL B 18 0.812 -0.804 3.799 1.00 0.00 C ATOM 589 CG2 VAL B 18 -0.816 0.985 3.202 1.00 0.00 C ATOM 0 H VAL B 18 -1.349 -1.847 3.622 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.771 -0.741 6.162 1.00 0.00 H new ATOM 0 HB VAL B 18 0.407 0.948 4.974 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.570 -0.313 3.188 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.294 -1.330 4.623 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.259 -1.517 3.187 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.052 1.464 2.589 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -1.380 0.278 2.593 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.492 1.743 3.597 1.00 0.00 H new ATOM 599 N CYS B 19 -3.172 0.826 4.506 1.00 0.00 N ATOM 600 CA CYS B 19 -4.309 1.768 4.709 1.00 0.00 C ATOM 601 C CYS B 19 -5.213 1.743 3.477 1.00 0.00 C ATOM 602 O CYS B 19 -5.890 2.703 3.176 1.00 0.00 O ATOM 603 CB CYS B 19 -3.774 3.187 4.918 1.00 0.00 C ATOM 604 SG CYS B 19 -5.082 4.233 5.609 1.00 0.00 S ATOM 0 H CYS B 19 -3.093 0.437 3.566 1.00 0.00 H new ATOM 0 HA CYS B 19 -4.877 1.464 5.588 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -2.916 3.168 5.590 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.427 3.599 3.970 1.00 0.00 H new ATOM 609 N GLY B 20 -5.236 0.655 2.760 1.00 0.00 N ATOM 610 CA GLY B 20 -6.104 0.597 1.551 1.00 0.00 C ATOM 611 C GLY B 20 -7.171 -0.480 1.739 1.00 0.00 C ATOM 612 O GLY B 20 -7.707 -1.013 0.789 1.00 0.00 O ATOM 0 H GLY B 20 -4.697 -0.189 2.955 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.576 1.565 1.382 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -5.502 0.378 0.669 1.00 0.00 H new ATOM 616 N GLU B 21 -7.487 -0.797 2.964 1.00 0.00 N ATOM 617 CA GLU B 21 -8.526 -1.831 3.225 1.00 0.00 C ATOM 618 C GLU B 21 -9.681 -1.189 3.994 1.00 0.00 C ATOM 619 O GLU B 21 -10.811 -1.629 3.923 1.00 0.00 O ATOM 620 CB GLU B 21 -7.924 -2.964 4.058 1.00 0.00 C ATOM 621 CG GLU B 21 -8.970 -4.062 4.259 1.00 0.00 C ATOM 622 CD GLU B 21 -8.589 -4.914 5.471 1.00 0.00 C ATOM 623 OE1 GLU B 21 -7.430 -5.282 5.571 1.00 0.00 O ATOM 624 OE2 GLU B 21 -9.463 -5.185 6.278 1.00 0.00 O ATOM 0 H GLU B 21 -7.069 -0.383 3.797 1.00 0.00 H new ATOM 0 HA GLU B 21 -8.890 -2.236 2.281 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -7.046 -3.371 3.557 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.592 -2.583 5.024 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.954 -3.618 4.408 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -9.033 -4.686 3.368 1.00 0.00 H new ATOM 631 N ARG B 22 -9.403 -0.145 4.727 1.00 0.00 N ATOM 632 CA ARG B 22 -10.473 0.533 5.499 1.00 0.00 C ATOM 633 C ARG B 22 -10.981 1.740 4.711 1.00 0.00 C ATOM 634 O ARG B 22 -12.168 1.924 4.532 1.00 0.00 O ATOM 635 CB ARG B 22 -9.918 0.999 6.847 1.00 0.00 C ATOM 636 CG ARG B 22 -9.346 -0.200 7.606 1.00 0.00 C ATOM 637 CD ARG B 22 -8.544 0.295 8.811 1.00 0.00 C ATOM 638 NE ARG B 22 -7.727 -0.825 9.358 1.00 0.00 N ATOM 639 CZ ARG B 22 -7.689 -1.036 10.646 1.00 0.00 C ATOM 640 NH1 ARG B 22 -7.587 -0.029 11.469 1.00 0.00 N ATOM 641 NH2 ARG B 22 -7.752 -2.254 11.109 1.00 0.00 N ATOM 0 H ARG B 22 -8.475 0.266 4.822 1.00 0.00 H new ATOM 0 HA ARG B 22 -11.294 -0.163 5.669 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -9.142 1.749 6.693 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.706 1.471 7.433 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -10.153 -0.854 7.937 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -8.708 -0.790 6.948 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -7.897 1.121 8.516 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -9.218 0.676 9.578 1.00 0.00 H new ATOM 0 HE ARG B 22 -7.198 -1.426 8.727 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -7.537 0.923 11.106 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -7.557 -0.194 12.475 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -7.831 -3.041 10.465 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -7.722 -2.419 12.115 1.00 0.00 H new ATOM 655 N GLY B 23 -10.088 2.563 4.239 1.00 0.00 N ATOM 656 CA GLY B 23 -10.514 3.762 3.462 1.00 0.00 C ATOM 657 C GLY B 23 -10.818 3.355 2.018 1.00 0.00 C ATOM 658 O GLY B 23 -11.304 4.143 1.231 1.00 0.00 O ATOM 0 H GLY B 23 -9.080 2.458 4.357 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -11.397 4.209 3.918 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.729 4.518 3.480 1.00 0.00 H new ATOM 662 N PHE B 24 -10.534 2.132 1.663 1.00 0.00 N ATOM 663 CA PHE B 24 -10.806 1.678 0.270 1.00 0.00 C ATOM 664 C PHE B 24 -12.204 1.060 0.200 1.00 0.00 C ATOM 665 O PHE B 24 -12.545 0.181 0.967 1.00 0.00 O ATOM 666 CB PHE B 24 -9.767 0.631 -0.138 1.00 0.00 C ATOM 667 CG PHE B 24 -8.506 1.322 -0.598 1.00 0.00 C ATOM 668 CD1 PHE B 24 -8.140 2.556 -0.045 1.00 0.00 C ATOM 669 CD2 PHE B 24 -7.701 0.729 -1.578 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.970 3.195 -0.472 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.531 1.369 -2.005 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.166 2.602 -1.452 1.00 0.00 C ATOM 0 H PHE B 24 -10.125 1.428 2.277 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.749 2.530 -0.407 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -9.548 -0.026 0.704 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -10.162 0.004 -0.937 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.761 3.014 0.711 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -7.982 -0.222 -2.005 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.688 4.146 -0.045 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.910 0.911 -2.761 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.264 3.096 -1.782 1.00 0.00 H new