USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 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: B 4 GLN : amide:sc= -0.0677 X(o=-4.3,f=-4.2) USER MOD Set 1.2: B 5 HIS : no HD1:sc= -4.24! C(o=-4.3!,f=-4.9!) USER MOD Set 2.1: A 15 GLN : amide:sc= 0.146 K(o=0.48,f=-2!) USER MOD Set 2.2: A 19 TYR OH : rot 143:sc= 0.337 USER MOD Single : A 5 GLN : amide:sc= -0.0683 X(o=-0.068,f=-0.011) 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 12 SER OG : rot 114:sc= -1.51! 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 20 CYS SG : rot -25:sc= 1.04 USER MOD Single : B 3 ASN : amide:sc= -0.0203 X(o=-0.02,f=-0.31) USER MOD Single : B 9 SER OG : rot 180:sc= -0.0412 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.316 2.204 3.256 1.00 0.00 N ATOM 11 CA ILE A 2 -4.926 2.453 2.789 1.00 0.00 C ATOM 12 C ILE A 2 -4.894 3.784 2.043 1.00 0.00 C ATOM 13 O ILE A 2 -4.109 4.663 2.340 1.00 0.00 O ATOM 14 CB ILE A 2 -4.482 1.330 1.842 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.353 0.085 2.044 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.027 0.972 2.134 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.950 -0.988 1.031 1.00 0.00 C ATOM 0 HA ILE A 2 -4.251 2.482 3.645 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.587 1.675 0.813 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.234 -0.295 3.059 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.405 0.340 1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.707 0.174 1.464 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.399 1.849 1.980 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.935 0.636 3.167 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.569 -1.874 1.174 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.092 -0.606 0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.902 -1.250 1.176 1.00 0.00 H new ATOM 29 N VAL A 3 -5.751 3.929 1.074 1.00 0.00 N ATOM 30 CA VAL A 3 -5.807 5.187 0.288 1.00 0.00 C ATOM 31 C VAL A 3 -5.648 6.391 1.228 1.00 0.00 C ATOM 32 O VAL A 3 -4.939 7.330 0.929 1.00 0.00 O ATOM 33 CB VAL A 3 -7.159 5.237 -0.444 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.633 6.681 -0.620 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.002 4.587 -1.819 1.00 0.00 C ATOM 0 H VAL A 3 -6.425 3.217 0.790 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.998 5.221 -0.442 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.900 4.701 0.150 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.591 6.689 -1.140 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.748 7.148 0.358 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.899 7.236 -1.204 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.955 4.617 -2.347 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.252 5.129 -2.394 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.687 3.551 -1.698 1.00 0.00 H new ATOM 45 N GLU A 4 -6.307 6.371 2.353 1.00 0.00 N ATOM 46 CA GLU A 4 -6.199 7.513 3.304 1.00 0.00 C ATOM 47 C GLU A 4 -4.746 7.985 3.390 1.00 0.00 C ATOM 48 O GLU A 4 -4.452 9.147 3.196 1.00 0.00 O ATOM 49 CB GLU A 4 -6.676 7.070 4.689 1.00 0.00 C ATOM 50 CG GLU A 4 -8.098 7.581 4.925 1.00 0.00 C ATOM 51 CD GLU A 4 -8.050 9.059 5.317 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.350 9.377 6.264 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.714 9.847 4.664 1.00 0.00 O ATOM 0 H GLU A 4 -6.917 5.612 2.656 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.821 8.335 2.949 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.652 5.983 4.763 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.007 7.457 5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.697 7.452 4.023 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.579 7.000 5.712 1.00 0.00 H new ATOM 60 N GLN A 5 -3.832 7.102 3.684 1.00 0.00 N ATOM 61 CA GLN A 5 -2.407 7.527 3.779 1.00 0.00 C ATOM 62 C GLN A 5 -1.632 7.041 2.554 1.00 0.00 C ATOM 63 O GLN A 5 -0.610 7.597 2.199 1.00 0.00 O ATOM 64 CB GLN A 5 -1.778 6.950 5.048 1.00 0.00 C ATOM 65 CG GLN A 5 -2.792 7.006 6.193 1.00 0.00 C ATOM 66 CD GLN A 5 -2.174 7.742 7.384 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.774 8.647 7.930 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.993 7.391 7.810 1.00 0.00 N ATOM 0 H GLN A 5 -4.008 6.113 3.861 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.365 8.615 3.818 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.465 5.920 4.875 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.884 7.515 5.312 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.698 7.516 5.866 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.082 5.997 6.486 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.490 6.631 7.351 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.572 7.876 8.602 1.00 0.00 H new ATOM 77 N CYS A 6 -2.103 6.018 1.900 1.00 0.00 N ATOM 78 CA CYS A 6 -1.382 5.518 0.697 1.00 0.00 C ATOM 79 C CYS A 6 -1.913 6.241 -0.539 1.00 0.00 C ATOM 80 O CYS A 6 -1.761 5.786 -1.654 1.00 0.00 O ATOM 81 CB CYS A 6 -1.609 4.011 0.546 1.00 0.00 C ATOM 82 SG CYS A 6 -0.639 3.086 1.773 1.00 0.00 S ATOM 0 H CYS A 6 -2.952 5.508 2.144 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.314 5.708 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.668 3.784 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.329 3.695 -0.459 1.00 0.00 H new ATOM 87 N CYS A 7 -2.534 7.368 -0.346 1.00 0.00 N ATOM 88 CA CYS A 7 -3.076 8.126 -1.505 1.00 0.00 C ATOM 89 C CYS A 7 -3.313 9.579 -1.089 1.00 0.00 C ATOM 90 O CYS A 7 -3.100 10.497 -1.856 1.00 0.00 O ATOM 91 CB CYS A 7 -4.395 7.497 -1.953 1.00 0.00 C ATOM 92 SG CYS A 7 -5.031 8.394 -3.389 1.00 0.00 S ATOM 0 H CYS A 7 -2.690 7.798 0.566 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.365 8.095 -2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.243 6.447 -2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.120 7.529 -1.140 1.00 0.00 H new ATOM 97 N THR A 8 -3.739 9.797 0.125 1.00 0.00 N ATOM 98 CA THR A 8 -3.975 11.187 0.595 1.00 0.00 C ATOM 99 C THR A 8 -2.788 11.611 1.469 1.00 0.00 C ATOM 100 O THR A 8 -2.614 12.772 1.783 1.00 0.00 O ATOM 101 CB THR A 8 -5.298 11.231 1.385 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.347 11.621 0.511 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.215 12.230 2.545 1.00 0.00 C ATOM 0 H THR A 8 -3.934 9.069 0.812 1.00 0.00 H new ATOM 0 HA THR A 8 -4.057 11.878 -0.244 1.00 0.00 H new ATOM 0 HB THR A 8 -5.490 10.239 1.795 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.192 11.649 1.006 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.162 12.240 3.085 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.414 11.935 3.223 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.010 13.226 2.153 1.00 0.00 H new ATOM 111 N SER A 9 -1.968 10.670 1.859 1.00 0.00 N ATOM 112 CA SER A 9 -0.790 11.002 2.704 1.00 0.00 C ATOM 113 C SER A 9 0.452 10.310 2.136 1.00 0.00 C ATOM 114 O SER A 9 0.553 10.072 0.950 1.00 0.00 O ATOM 115 CB SER A 9 -1.046 10.509 4.126 1.00 0.00 C ATOM 116 OG SER A 9 -0.567 11.474 5.053 1.00 0.00 O ATOM 0 H SER A 9 -2.067 9.682 1.626 1.00 0.00 H new ATOM 0 HA SER A 9 -0.630 12.080 2.712 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.112 10.340 4.278 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.546 9.554 4.287 1.00 0.00 H new ATOM 0 HG SER A 9 -0.732 11.160 5.967 1.00 0.00 H new ATOM 122 N ILE A 10 1.399 9.982 2.974 1.00 0.00 N ATOM 123 CA ILE A 10 2.630 9.303 2.479 1.00 0.00 C ATOM 124 C ILE A 10 2.620 7.844 2.946 1.00 0.00 C ATOM 125 O ILE A 10 2.298 7.547 4.079 1.00 0.00 O ATOM 126 CB ILE A 10 3.861 10.034 3.036 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.160 11.268 2.174 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.079 9.105 3.017 1.00 0.00 C ATOM 129 CD1 ILE A 10 2.857 11.997 1.833 1.00 0.00 C ATOM 0 H ILE A 10 1.373 10.155 3.979 1.00 0.00 H new ATOM 0 HA ILE A 10 2.664 9.326 1.390 1.00 0.00 H new ATOM 0 HB ILE A 10 3.654 10.339 4.062 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.833 11.939 2.707 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.669 10.967 1.258 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.946 9.633 3.414 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.877 8.227 3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.282 8.792 1.993 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.079 12.871 1.221 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.198 11.326 1.282 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.365 12.313 2.753 1.00 0.00 H new ATOM 141 N CYS A 11 2.966 6.930 2.080 1.00 0.00 N ATOM 142 CA CYS A 11 2.969 5.494 2.480 1.00 0.00 C ATOM 143 C CYS A 11 4.336 4.877 2.176 1.00 0.00 C ATOM 144 O CYS A 11 4.863 5.010 1.089 1.00 0.00 O ATOM 145 CB CYS A 11 1.887 4.744 1.700 1.00 0.00 C ATOM 146 SG CYS A 11 0.454 4.464 2.769 1.00 0.00 S ATOM 0 H CYS A 11 3.246 7.115 1.117 1.00 0.00 H new ATOM 0 HA CYS A 11 2.767 5.417 3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.592 5.319 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.277 3.792 1.341 1.00 0.00 H new ATOM 151 N SER A 12 4.910 4.197 3.130 1.00 0.00 N ATOM 152 CA SER A 12 6.239 3.566 2.906 1.00 0.00 C ATOM 153 C SER A 12 6.067 2.047 2.821 1.00 0.00 C ATOM 154 O SER A 12 5.016 1.516 3.122 1.00 0.00 O ATOM 155 CB SER A 12 7.160 3.914 4.069 1.00 0.00 C ATOM 156 OG SER A 12 6.374 4.323 5.181 1.00 0.00 O ATOM 0 H SER A 12 4.513 4.051 4.058 1.00 0.00 H new ATOM 0 HA SER A 12 6.673 3.934 1.976 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.769 3.051 4.337 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.845 4.711 3.780 1.00 0.00 H new ATOM 0 HG SER A 12 6.469 3.671 5.906 1.00 0.00 H new ATOM 162 N LEU A 13 7.086 1.342 2.408 1.00 0.00 N ATOM 163 CA LEU A 13 6.965 -0.140 2.302 1.00 0.00 C ATOM 164 C LEU A 13 6.933 -0.758 3.705 1.00 0.00 C ATOM 165 O LEU A 13 6.740 -1.947 3.871 1.00 0.00 O ATOM 166 CB LEU A 13 8.150 -0.700 1.516 1.00 0.00 C ATOM 167 CG LEU A 13 7.625 -1.569 0.372 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.040 -0.964 -0.967 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.204 -2.979 0.497 1.00 0.00 C ATOM 0 H LEU A 13 7.992 1.726 2.141 1.00 0.00 H new ATOM 0 HA LEU A 13 6.041 -0.389 1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.758 0.114 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.792 -1.289 2.172 1.00 0.00 H new ATOM 0 HG LEU A 13 6.537 -1.615 0.424 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.664 -1.586 -1.779 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.625 0.040 -1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.127 -0.913 -1.022 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.831 -3.599 -0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.292 -2.931 0.448 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.903 -3.413 1.451 1.00 0.00 H new ATOM 181 N TYR A 14 7.110 0.033 4.723 1.00 0.00 N ATOM 182 CA TYR A 14 7.069 -0.532 6.097 1.00 0.00 C ATOM 183 C TYR A 14 5.609 -0.580 6.557 1.00 0.00 C ATOM 184 O TYR A 14 5.169 -1.527 7.179 1.00 0.00 O ATOM 185 CB TYR A 14 7.920 0.335 7.043 1.00 0.00 C ATOM 186 CG TYR A 14 7.090 1.447 7.646 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.255 1.181 8.740 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.158 2.742 7.116 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.487 2.209 9.302 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.391 3.770 7.679 1.00 0.00 C ATOM 191 CZ TYR A 14 5.555 3.505 8.772 1.00 0.00 C ATOM 192 OH TYR A 14 4.800 4.518 9.325 1.00 0.00 O ATOM 0 H TYR A 14 7.280 1.037 4.665 1.00 0.00 H new ATOM 0 HA TYR A 14 7.482 -1.541 6.108 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.336 -0.286 7.837 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.762 0.759 6.496 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.204 0.183 9.150 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.802 2.948 6.274 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.842 2.003 10.144 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.444 4.768 7.270 1.00 0.00 H new ATOM 0 HH TYR A 14 4.966 5.353 8.839 1.00 0.00 H new ATOM 202 N GLN A 15 4.854 0.438 6.241 1.00 0.00 N ATOM 203 CA GLN A 15 3.422 0.463 6.647 1.00 0.00 C ATOM 204 C GLN A 15 2.605 -0.431 5.717 1.00 0.00 C ATOM 205 O GLN A 15 1.576 -0.950 6.102 1.00 0.00 O ATOM 206 CB GLN A 15 2.894 1.897 6.572 1.00 0.00 C ATOM 207 CG GLN A 15 2.308 2.297 7.927 1.00 0.00 C ATOM 208 CD GLN A 15 1.147 3.270 7.716 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.950 3.771 6.627 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.365 3.560 8.720 1.00 0.00 N ATOM 0 H GLN A 15 5.170 1.255 5.718 1.00 0.00 H new ATOM 0 HA GLN A 15 3.332 0.095 7.669 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.699 2.578 6.297 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.132 1.975 5.797 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.962 1.412 8.461 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.077 2.761 8.545 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.531 3.139 9.634 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.412 4.208 8.591 1.00 0.00 H new ATOM 219 N LEU A 16 3.042 -0.634 4.503 1.00 0.00 N ATOM 220 CA LEU A 16 2.262 -1.507 3.605 1.00 0.00 C ATOM 221 C LEU A 16 2.569 -2.952 4.000 1.00 0.00 C ATOM 222 O LEU A 16 1.805 -3.858 3.732 1.00 0.00 O ATOM 223 CB LEU A 16 2.626 -1.192 2.135 1.00 0.00 C ATOM 224 CG LEU A 16 3.565 -2.235 1.517 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.775 -2.438 2.414 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.816 -3.558 1.344 1.00 0.00 C ATOM 0 H LEU A 16 3.893 -0.236 4.106 1.00 0.00 H new ATOM 0 HA LEU A 16 1.189 -1.341 3.698 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.712 -1.137 1.543 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.098 -0.211 2.085 1.00 0.00 H new ATOM 0 HG LEU A 16 3.903 -1.883 0.543 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.438 -3.180 1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.309 -1.494 2.524 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.447 -2.785 3.394 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.484 -4.299 0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.471 -3.911 2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.959 -3.408 0.688 1.00 0.00 H new ATOM 238 N GLU A 17 3.674 -3.167 4.674 1.00 0.00 N ATOM 239 CA GLU A 17 4.007 -4.543 5.120 1.00 0.00 C ATOM 240 C GLU A 17 2.929 -4.946 6.112 1.00 0.00 C ATOM 241 O GLU A 17 2.550 -6.094 6.229 1.00 0.00 O ATOM 242 CB GLU A 17 5.377 -4.548 5.798 1.00 0.00 C ATOM 243 CG GLU A 17 6.433 -5.058 4.815 1.00 0.00 C ATOM 244 CD GLU A 17 6.187 -6.540 4.524 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.012 -7.288 5.470 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.179 -6.900 3.358 1.00 0.00 O ATOM 0 H GLU A 17 4.352 -2.449 4.930 1.00 0.00 H new ATOM 0 HA GLU A 17 4.047 -5.237 4.281 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.632 -3.543 6.133 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.353 -5.182 6.684 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.391 -4.483 3.890 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.430 -4.919 5.232 1.00 0.00 H new ATOM 253 N ASN A 18 2.411 -3.971 6.799 1.00 0.00 N ATOM 254 CA ASN A 18 1.321 -4.214 7.768 1.00 0.00 C ATOM 255 C ASN A 18 0.022 -4.379 6.982 1.00 0.00 C ATOM 256 O ASN A 18 -0.924 -4.999 7.429 1.00 0.00 O ATOM 257 CB ASN A 18 1.215 -3.005 8.699 1.00 0.00 C ATOM 258 CG ASN A 18 1.872 -3.327 10.042 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.217 -3.334 11.064 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.148 -3.599 10.081 1.00 0.00 N ATOM 0 H ASN A 18 2.706 -2.997 6.725 1.00 0.00 H new ATOM 0 HA ASN A 18 1.514 -5.108 8.361 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.699 -2.141 8.245 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.168 -2.741 8.850 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.596 -3.818 10.971 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.697 -3.593 9.222 1.00 0.00 H new ATOM 267 N TYR A 19 -0.013 -3.827 5.800 1.00 0.00 N ATOM 268 CA TYR A 19 -1.223 -3.933 4.943 1.00 0.00 C ATOM 269 C TYR A 19 -1.235 -5.294 4.242 1.00 0.00 C ATOM 270 O TYR A 19 -2.163 -5.630 3.533 1.00 0.00 O ATOM 271 CB TYR A 19 -1.179 -2.817 3.895 1.00 0.00 C ATOM 272 CG TYR A 19 -1.285 -1.465 4.568 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.755 -1.359 5.889 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.910 -0.310 3.869 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.847 -0.103 6.501 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.002 0.945 4.483 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.470 1.048 5.800 1.00 0.00 C ATOM 278 OH TYR A 19 -1.560 2.286 6.404 1.00 0.00 O ATOM 0 H TYR A 19 0.757 -3.300 5.388 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.122 -3.837 5.552 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.250 -2.877 3.327 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.996 -2.943 3.184 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.045 -2.247 6.432 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.549 -0.388 2.854 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.209 -0.022 7.515 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.712 1.834 3.942 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.804 2.843 6.123 1.00 0.00 H new ATOM 288 N CYS A 20 -0.210 -6.080 4.432 1.00 0.00 N ATOM 289 CA CYS A 20 -0.160 -7.417 3.778 1.00 0.00 C ATOM 290 C CYS A 20 -0.892 -8.440 4.651 1.00 0.00 C ATOM 291 O CYS A 20 -1.184 -9.539 4.223 1.00 0.00 O ATOM 292 CB CYS A 20 1.300 -7.841 3.605 1.00 0.00 C ATOM 293 SG CYS A 20 1.378 -9.575 3.091 1.00 0.00 S ATOM 0 H CYS A 20 0.596 -5.852 5.014 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.642 -7.365 2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.786 -7.209 2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.841 -7.705 4.541 1.00 0.00 H new ATOM 0 HG CYS A 20 0.306 -10.194 3.487 1.00 0.00 H new ATOM 352 N ASN B 3 8.533 7.676 -0.196 1.00 0.00 N ATOM 353 CA ASN B 3 7.645 8.165 0.895 1.00 0.00 C ATOM 354 C ASN B 3 6.665 9.197 0.335 1.00 0.00 C ATOM 355 O ASN B 3 6.583 10.310 0.813 1.00 0.00 O ATOM 356 CB ASN B 3 8.495 8.814 1.989 1.00 0.00 C ATOM 357 CG ASN B 3 9.832 8.080 2.100 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.870 6.866 2.145 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.939 8.769 2.145 1.00 0.00 N ATOM 0 HA ASN B 3 7.089 7.326 1.313 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.664 9.866 1.757 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.968 8.778 2.943 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.836 8.289 2.218 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.907 9.788 2.107 1.00 0.00 H new ATOM 366 N GLN B 4 5.925 8.839 -0.679 1.00 0.00 N ATOM 367 CA GLN B 4 4.959 9.797 -1.272 1.00 0.00 C ATOM 368 C GLN B 4 3.603 9.111 -1.467 1.00 0.00 C ATOM 369 O GLN B 4 3.399 7.984 -1.059 1.00 0.00 O ATOM 370 CB GLN B 4 5.492 10.259 -2.625 1.00 0.00 C ATOM 371 CG GLN B 4 6.127 11.645 -2.484 1.00 0.00 C ATOM 372 CD GLN B 4 5.053 12.719 -2.666 1.00 0.00 C ATOM 373 OE1 GLN B 4 4.744 13.447 -1.744 1.00 0.00 O ATOM 374 NE2 GLN B 4 4.468 12.850 -3.825 1.00 0.00 N ATOM 0 H GLN B 4 5.951 7.920 -1.121 1.00 0.00 H new ATOM 0 HA GLN B 4 4.834 10.652 -0.607 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.228 9.547 -2.999 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.682 10.292 -3.354 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.594 11.745 -1.504 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.914 11.773 -3.227 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.727 12.239 -4.599 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.751 13.564 -3.957 1.00 0.00 H new ATOM 383 N HIS B 5 2.676 9.789 -2.090 1.00 0.00 N ATOM 384 CA HIS B 5 1.336 9.195 -2.321 1.00 0.00 C ATOM 385 C HIS B 5 1.416 8.194 -3.476 1.00 0.00 C ATOM 386 O HIS B 5 1.826 8.525 -4.570 1.00 0.00 O ATOM 387 CB HIS B 5 0.341 10.303 -2.672 1.00 0.00 C ATOM 388 CG HIS B 5 0.581 11.496 -1.784 1.00 0.00 C ATOM 389 ND1 HIS B 5 -0.189 11.724 -0.662 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.500 12.507 -1.862 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.277 12.849 -0.100 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.309 13.363 -0.799 1.00 0.00 N ATOM 0 H HIS B 5 2.795 10.736 -2.450 1.00 0.00 H new ATOM 0 HA HIS B 5 1.004 8.682 -1.418 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.452 10.587 -3.718 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.680 9.942 -2.546 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.251 12.616 -2.630 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.125 13.289 0.801 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.838 14.209 -0.586 1.00 0.00 H new ATOM 400 N LEU B 6 1.036 6.967 -3.239 1.00 0.00 N ATOM 401 CA LEU B 6 1.099 5.943 -4.319 1.00 0.00 C ATOM 402 C LEU B 6 -0.317 5.522 -4.723 1.00 0.00 C ATOM 403 O LEU B 6 -0.512 4.471 -5.269 1.00 0.00 O ATOM 404 CB LEU B 6 1.865 4.716 -3.812 1.00 0.00 C ATOM 405 CG LEU B 6 1.875 4.690 -2.281 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.453 4.477 -1.764 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.766 3.547 -1.800 1.00 0.00 C ATOM 0 H LEU B 6 0.684 6.630 -2.343 1.00 0.00 H new ATOM 0 HA LEU B 6 1.609 6.367 -5.184 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.402 3.806 -4.195 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.888 4.736 -4.189 1.00 0.00 H new ATOM 0 HG LEU B 6 2.260 5.638 -1.904 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.461 4.459 -0.674 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.185 5.291 -2.109 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.067 3.529 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.775 3.526 -0.710 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.379 2.601 -2.178 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.781 3.697 -2.168 1.00 0.00 H new ATOM 419 N CYS B 7 -1.285 6.352 -4.439 1.00 0.00 N ATOM 420 CA CYS B 7 -2.733 6.073 -4.767 1.00 0.00 C ATOM 421 C CYS B 7 -2.967 4.778 -5.573 1.00 0.00 C ATOM 422 O CYS B 7 -2.308 4.496 -6.555 1.00 0.00 O ATOM 423 CB CYS B 7 -3.288 7.247 -5.575 1.00 0.00 C ATOM 424 SG CYS B 7 -3.394 8.717 -4.525 1.00 0.00 S ATOM 0 H CYS B 7 -1.135 7.248 -3.976 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.242 5.943 -3.812 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.645 7.447 -6.432 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.274 6.997 -5.967 1.00 0.00 H new ATOM 429 N GLY B 8 -3.962 4.028 -5.158 1.00 0.00 N ATOM 430 CA GLY B 8 -4.366 2.755 -5.845 1.00 0.00 C ATOM 431 C GLY B 8 -3.265 2.182 -6.743 1.00 0.00 C ATOM 432 O GLY B 8 -2.291 1.647 -6.274 1.00 0.00 O ATOM 0 H GLY B 8 -4.531 4.254 -4.342 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.636 2.013 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.257 2.940 -6.445 1.00 0.00 H new ATOM 436 N SER B 9 -3.458 2.258 -8.034 1.00 0.00 N ATOM 437 CA SER B 9 -2.472 1.688 -9.010 1.00 0.00 C ATOM 438 C SER B 9 -1.045 1.677 -8.448 1.00 0.00 C ATOM 439 O SER B 9 -0.294 0.750 -8.679 1.00 0.00 O ATOM 440 CB SER B 9 -2.498 2.519 -10.294 1.00 0.00 C ATOM 441 OG SER B 9 -1.974 3.813 -10.026 1.00 0.00 O ATOM 0 H SER B 9 -4.271 2.699 -8.464 1.00 0.00 H new ATOM 0 HA SER B 9 -2.760 0.656 -9.210 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.910 2.029 -11.070 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.518 2.598 -10.669 1.00 0.00 H new ATOM 0 HG SER B 9 -1.987 4.348 -10.847 1.00 0.00 H new ATOM 447 N ASP B 10 -0.652 2.688 -7.728 1.00 0.00 N ATOM 448 CA ASP B 10 0.736 2.705 -7.184 1.00 0.00 C ATOM 449 C ASP B 10 0.767 2.086 -5.783 1.00 0.00 C ATOM 450 O ASP B 10 1.763 1.529 -5.366 1.00 0.00 O ATOM 451 CB ASP B 10 1.234 4.149 -7.115 1.00 0.00 C ATOM 452 CG ASP B 10 2.144 4.434 -8.311 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.820 3.518 -8.750 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.152 5.566 -8.768 1.00 0.00 O ATOM 0 H ASP B 10 -1.225 3.498 -7.493 1.00 0.00 H new ATOM 0 HA ASP B 10 1.382 2.121 -7.840 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.388 4.837 -7.116 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.777 4.313 -6.184 1.00 0.00 H new ATOM 459 N LEU B 11 -0.307 2.182 -5.050 1.00 0.00 N ATOM 460 CA LEU B 11 -0.322 1.603 -3.680 1.00 0.00 C ATOM 461 C LEU B 11 -0.602 0.103 -3.772 1.00 0.00 C ATOM 462 O LEU B 11 -0.034 -0.690 -3.047 1.00 0.00 O ATOM 463 CB LEU B 11 -1.391 2.315 -2.839 1.00 0.00 C ATOM 464 CG LEU B 11 -2.777 1.735 -3.126 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.981 0.473 -2.294 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.840 2.768 -2.747 1.00 0.00 C ATOM 0 H LEU B 11 -1.173 2.636 -5.341 1.00 0.00 H new ATOM 0 HA LEU B 11 0.645 1.746 -3.198 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.158 2.208 -1.779 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.384 3.382 -3.061 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.861 1.490 -4.185 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.968 0.059 -2.498 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.219 -0.261 -2.554 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.902 0.719 -1.235 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.831 2.361 -2.949 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.755 3.006 -1.687 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.693 3.674 -3.335 1.00 0.00 H new ATOM 478 N VAL B 12 -1.445 -0.298 -4.681 1.00 0.00 N ATOM 479 CA VAL B 12 -1.723 -1.748 -4.840 1.00 0.00 C ATOM 480 C VAL B 12 -0.551 -2.363 -5.601 1.00 0.00 C ATOM 481 O VAL B 12 -0.227 -3.522 -5.439 1.00 0.00 O ATOM 482 CB VAL B 12 -3.025 -1.947 -5.618 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.075 -0.965 -6.788 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.092 -3.381 -6.152 1.00 0.00 C ATOM 0 H VAL B 12 -1.952 0.316 -5.319 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.835 -2.227 -3.867 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.872 -1.768 -4.956 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.003 -1.107 -7.343 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.031 0.056 -6.408 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.227 -1.143 -7.449 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.020 -3.520 -6.706 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.245 -3.563 -6.813 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.059 -4.082 -5.318 1.00 0.00 H new ATOM 494 N GLU B 13 0.111 -1.576 -6.410 1.00 0.00 N ATOM 495 CA GLU B 13 1.285 -2.097 -7.152 1.00 0.00 C ATOM 496 C GLU B 13 2.355 -2.442 -6.123 1.00 0.00 C ATOM 497 O GLU B 13 2.940 -3.508 -6.145 1.00 0.00 O ATOM 498 CB GLU B 13 1.806 -1.022 -8.107 1.00 0.00 C ATOM 499 CG GLU B 13 1.308 -1.309 -9.525 1.00 0.00 C ATOM 500 CD GLU B 13 1.461 -0.052 -10.383 1.00 0.00 C ATOM 501 OE1 GLU B 13 2.558 0.481 -10.426 1.00 0.00 O ATOM 502 OE2 GLU B 13 0.481 0.355 -10.984 1.00 0.00 O ATOM 0 H GLU B 13 -0.115 -0.597 -6.585 1.00 0.00 H new ATOM 0 HA GLU B 13 1.018 -2.977 -7.738 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.466 -0.038 -7.784 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.896 -1.004 -8.090 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.875 -2.131 -9.961 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.264 -1.620 -9.499 1.00 0.00 H new ATOM 509 N ALA B 14 2.585 -1.555 -5.191 1.00 0.00 N ATOM 510 CA ALA B 14 3.581 -1.842 -4.130 1.00 0.00 C ATOM 511 C ALA B 14 3.072 -3.049 -3.349 1.00 0.00 C ATOM 512 O ALA B 14 3.820 -3.925 -2.963 1.00 0.00 O ATOM 513 CB ALA B 14 3.702 -0.632 -3.199 1.00 0.00 C ATOM 0 H ALA B 14 2.125 -0.647 -5.123 1.00 0.00 H new ATOM 0 HA ALA B 14 4.562 -2.046 -4.559 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.434 -0.844 -2.420 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.024 0.237 -3.772 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.734 -0.427 -2.741 1.00 0.00 H new ATOM 519 N LEU B 15 1.785 -3.102 -3.142 1.00 0.00 N ATOM 520 CA LEU B 15 1.179 -4.243 -2.419 1.00 0.00 C ATOM 521 C LEU B 15 1.573 -5.540 -3.130 1.00 0.00 C ATOM 522 O LEU B 15 1.648 -6.594 -2.530 1.00 0.00 O ATOM 523 CB LEU B 15 -0.346 -4.073 -2.463 1.00 0.00 C ATOM 524 CG LEU B 15 -0.867 -3.251 -1.267 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.446 -4.195 -0.217 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.256 -2.420 -0.629 1.00 0.00 C ATOM 0 H LEU B 15 1.123 -2.390 -3.450 1.00 0.00 H new ATOM 0 HA LEU B 15 1.523 -4.279 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.630 -3.581 -3.393 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.821 -5.054 -2.464 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.636 -2.570 -1.632 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.815 -3.616 0.629 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.267 -4.764 -0.653 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.670 -4.881 0.123 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.144 -1.852 0.211 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.044 -3.084 -0.275 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.666 -1.733 -1.369 1.00 0.00 H new ATOM 538 N TYR B 16 1.829 -5.465 -4.410 1.00 0.00 N ATOM 539 CA TYR B 16 2.223 -6.684 -5.170 1.00 0.00 C ATOM 540 C TYR B 16 3.675 -7.034 -4.842 1.00 0.00 C ATOM 541 O TYR B 16 3.950 -7.990 -4.148 1.00 0.00 O ATOM 542 CB TYR B 16 2.085 -6.415 -6.673 1.00 0.00 C ATOM 543 CG TYR B 16 2.812 -7.485 -7.454 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.625 -8.837 -7.134 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.676 -7.126 -8.497 1.00 0.00 C ATOM 546 CE1 TYR B 16 3.300 -9.828 -7.857 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.352 -8.118 -9.220 1.00 0.00 C ATOM 548 CZ TYR B 16 4.164 -9.470 -8.900 1.00 0.00 C ATOM 549 OH TYR B 16 4.828 -10.446 -9.614 1.00 0.00 O ATOM 0 H TYR B 16 1.781 -4.608 -4.962 1.00 0.00 H new ATOM 0 HA TYR B 16 1.576 -7.516 -4.892 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.032 -6.399 -6.954 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.494 -5.434 -6.915 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.960 -9.114 -6.329 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.821 -6.085 -8.744 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.154 -10.869 -7.610 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.018 -7.841 -10.024 1.00 0.00 H new ATOM 0 HH TYR B 16 5.385 -10.026 -10.302 1.00 0.00 H new ATOM 559 N LEU B 17 4.610 -6.272 -5.339 1.00 0.00 N ATOM 560 CA LEU B 17 6.033 -6.572 -5.051 1.00 0.00 C ATOM 561 C LEU B 17 6.216 -6.780 -3.542 1.00 0.00 C ATOM 562 O LEU B 17 7.158 -7.410 -3.102 1.00 0.00 O ATOM 563 CB LEU B 17 6.907 -5.416 -5.563 1.00 0.00 C ATOM 564 CG LEU B 17 7.158 -4.402 -4.448 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.470 -4.739 -3.737 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.250 -2.996 -5.043 1.00 0.00 C ATOM 0 H LEU B 17 4.447 -5.457 -5.930 1.00 0.00 H new ATOM 0 HA LEU B 17 6.337 -7.487 -5.560 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.857 -5.805 -5.930 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.417 -4.926 -6.405 1.00 0.00 H new ATOM 0 HG LEU B 17 6.335 -4.441 -3.734 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.649 -4.016 -2.942 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.406 -5.740 -3.310 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.291 -4.702 -4.453 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.429 -2.275 -4.246 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.071 -2.957 -5.759 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.316 -2.753 -5.549 1.00 0.00 H new ATOM 578 N VAL B 18 5.321 -6.255 -2.748 1.00 0.00 N ATOM 579 CA VAL B 18 5.442 -6.421 -1.272 1.00 0.00 C ATOM 580 C VAL B 18 4.683 -7.675 -0.824 1.00 0.00 C ATOM 581 O VAL B 18 5.265 -8.716 -0.594 1.00 0.00 O ATOM 582 CB VAL B 18 4.843 -5.202 -0.568 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.832 -5.450 0.937 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.684 -3.960 -0.867 1.00 0.00 C ATOM 0 H VAL B 18 4.511 -5.718 -3.059 1.00 0.00 H new ATOM 0 HA VAL B 18 6.496 -6.519 -1.013 1.00 0.00 H new ATOM 0 HB VAL B 18 3.827 -5.042 -0.928 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.406 -4.585 1.445 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.230 -6.332 1.156 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.852 -5.611 1.287 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.250 -3.097 -0.362 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.702 -4.116 -0.510 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.700 -3.781 -1.942 1.00 0.00 H new