USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 5 GLN : amide:sc= 0.767 K(o=3.3,f=2.6) USER MOD Set 1.2: A 12 SER OG : rot -174:sc= 0.624 USER MOD Set 1.3: A 14 TYR OH : rot 180:sc= 0.16 USER MOD Set 1.4: A 15 GLN : amide:sc= 1.73 K(o=3.3,f=2.6) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.12 USER MOD Single : A 18 ASN : amide:sc= 0.355 X(o=0.36,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.4 K(o=0.4,f=-1.1) USER MOD Single : B 1 PHE N :NH3+ -144:sc= 0.464 (180deg=-0.0934) USER MOD Single : B 3 ASN : amide:sc= -1.03 K(o=-1,f=-3.5!) USER MOD Single : B 4 GLN : amide:sc= 0.933 K(o=0.93,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0308 K(o=-0.031,f=-2.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00597 X(o=-0.006,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.43 K(o=-1.4,f=-0.88) USER MOD Single : B 26 TYR OH : rot 151:sc= 0 USER MOD Single : B 27 THR OG1 : rot 46:sc= 0.0042 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.317 2.818 0.013 1.00 0.00 N ATOM 11 CA ILE A 2 -5.914 2.835 -0.453 1.00 0.00 C ATOM 12 C ILE A 2 -5.754 2.698 -1.971 1.00 0.00 C ATOM 13 O ILE A 2 -4.967 3.432 -2.565 1.00 0.00 O ATOM 14 CB ILE A 2 -5.089 1.773 0.317 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.585 1.933 0.006 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.564 0.325 0.070 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.704 0.962 0.795 1.00 0.00 C ATOM 0 HA ILE A 2 -5.520 3.826 -0.228 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.255 1.957 1.378 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.422 1.778 -1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.280 2.955 0.230 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.941 -0.364 0.640 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.602 0.224 0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.484 0.092 -0.992 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.659 1.124 0.533 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.841 1.132 1.863 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.984 -0.063 0.552 1.00 0.00 H new ATOM 29 N VAL A 3 -6.488 1.788 -2.610 1.00 0.00 N ATOM 30 CA VAL A 3 -6.271 1.409 -4.022 1.00 0.00 C ATOM 31 C VAL A 3 -6.632 2.582 -4.944 1.00 0.00 C ATOM 32 O VAL A 3 -5.914 2.871 -5.900 1.00 0.00 O ATOM 33 CB VAL A 3 -7.073 0.137 -4.400 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.746 -0.347 -5.823 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.779 -1.024 -3.432 1.00 0.00 C ATOM 0 H VAL A 3 -7.257 1.285 -2.167 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.215 1.174 -4.152 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.124 0.420 -4.340 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.330 -1.240 -6.047 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.993 0.437 -6.539 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.684 -0.581 -5.893 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.358 -1.899 -3.727 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.716 -1.264 -3.464 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.054 -0.731 -2.419 1.00 0.00 H new ATOM 45 N GLU A 4 -7.692 3.312 -4.588 1.00 0.00 N ATOM 46 CA GLU A 4 -8.188 4.506 -5.277 1.00 0.00 C ATOM 47 C GLU A 4 -7.200 5.691 -5.235 1.00 0.00 C ATOM 48 O GLU A 4 -7.375 6.662 -5.974 1.00 0.00 O ATOM 49 CB GLU A 4 -9.540 4.942 -4.679 1.00 0.00 C ATOM 50 CG GLU A 4 -10.568 3.813 -4.486 1.00 0.00 C ATOM 51 CD GLU A 4 -10.518 3.238 -3.062 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.608 2.433 -2.754 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -11.362 3.634 -2.227 1.00 0.00 O ATOM 0 H GLU A 4 -8.255 3.075 -3.771 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.308 4.227 -6.324 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.357 5.413 -3.713 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.977 5.702 -5.327 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.569 4.193 -4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.376 3.018 -5.207 1.00 0.00 H new ATOM 60 N GLN A 5 -6.163 5.621 -4.391 1.00 0.00 N ATOM 61 CA GLN A 5 -5.038 6.555 -4.375 1.00 0.00 C ATOM 62 C GLN A 5 -3.800 5.893 -4.996 1.00 0.00 C ATOM 63 O GLN A 5 -3.333 6.327 -6.045 1.00 0.00 O ATOM 64 CB GLN A 5 -4.755 7.012 -2.931 1.00 0.00 C ATOM 65 CG GLN A 5 -5.813 8.008 -2.425 1.00 0.00 C ATOM 66 CD GLN A 5 -5.638 8.384 -0.950 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.575 8.344 -0.160 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.459 8.774 -0.505 1.00 0.00 N ATOM 0 H GLN A 5 -6.084 4.892 -3.682 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.289 7.434 -4.968 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.731 6.143 -2.274 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.769 7.475 -2.884 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.768 8.913 -3.031 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.804 7.578 -2.567 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.662 8.816 -1.141 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.344 9.033 0.475 1.00 0.00 H new ATOM 77 N CYS A 6 -3.270 4.841 -4.366 1.00 0.00 N ATOM 78 CA CYS A 6 -1.932 4.304 -4.641 1.00 0.00 C ATOM 79 C CYS A 6 -1.800 3.484 -5.931 1.00 0.00 C ATOM 80 O CYS A 6 -0.709 3.419 -6.496 1.00 0.00 O ATOM 81 CB CYS A 6 -1.500 3.474 -3.430 1.00 0.00 C ATOM 82 SG CYS A 6 -0.858 4.506 -2.089 1.00 0.00 S ATOM 0 H CYS A 6 -3.767 4.329 -3.637 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.278 5.160 -4.807 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.349 2.895 -3.066 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.735 2.760 -3.735 1.00 0.00 H new ATOM 87 N CYS A 7 -2.887 2.873 -6.411 1.00 0.00 N ATOM 88 CA CYS A 7 -2.905 2.159 -7.698 1.00 0.00 C ATOM 89 C CYS A 7 -3.376 3.060 -8.857 1.00 0.00 C ATOM 90 O CYS A 7 -2.913 2.903 -9.991 1.00 0.00 O ATOM 91 CB CYS A 7 -3.774 0.906 -7.536 1.00 0.00 C ATOM 92 SG CYS A 7 -3.789 -0.233 -8.943 1.00 0.00 S ATOM 0 H CYS A 7 -3.781 2.857 -5.921 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.891 1.862 -7.967 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.432 0.361 -6.656 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.798 1.221 -7.337 1.00 0.00 H new ATOM 97 N THR A 8 -4.261 4.031 -8.576 1.00 0.00 N ATOM 98 CA THR A 8 -4.803 5.002 -9.548 1.00 0.00 C ATOM 99 C THR A 8 -3.816 6.126 -9.864 1.00 0.00 C ATOM 100 O THR A 8 -3.730 6.563 -11.011 1.00 0.00 O ATOM 101 CB THR A 8 -6.123 5.577 -9.017 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.999 4.500 -8.761 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.821 6.504 -10.015 1.00 0.00 C ATOM 0 H THR A 8 -4.632 4.168 -7.636 1.00 0.00 H new ATOM 0 HA THR A 8 -4.982 4.471 -10.483 1.00 0.00 H new ATOM 0 HB THR A 8 -5.887 6.158 -8.125 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.850 4.845 -8.419 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.748 6.877 -9.579 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.167 7.344 -10.250 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.046 5.953 -10.928 1.00 0.00 H new ATOM 111 N SER A 9 -3.059 6.588 -8.873 1.00 0.00 N ATOM 112 CA SER A 9 -2.047 7.647 -8.988 1.00 0.00 C ATOM 113 C SER A 9 -0.790 7.308 -8.151 1.00 0.00 C ATOM 114 O SER A 9 -0.635 6.183 -7.675 1.00 0.00 O ATOM 115 CB SER A 9 -2.674 8.986 -8.563 1.00 0.00 C ATOM 116 OG SER A 9 -1.863 10.089 -8.953 1.00 0.00 O ATOM 0 H SER A 9 -3.133 6.222 -7.924 1.00 0.00 H new ATOM 0 HA SER A 9 -1.718 7.727 -10.024 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.663 9.084 -9.011 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.811 8.998 -7.482 1.00 0.00 H new ATOM 0 HG SER A 9 -2.289 10.925 -8.670 1.00 0.00 H new ATOM 122 N ILE A 10 0.129 8.263 -7.967 1.00 0.00 N ATOM 123 CA ILE A 10 1.378 8.056 -7.213 1.00 0.00 C ATOM 124 C ILE A 10 1.098 7.778 -5.727 1.00 0.00 C ATOM 125 O ILE A 10 0.425 8.553 -5.037 1.00 0.00 O ATOM 126 CB ILE A 10 2.348 9.247 -7.412 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.881 9.334 -8.862 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.526 9.208 -6.419 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.795 8.179 -9.302 1.00 0.00 C ATOM 0 H ILE A 10 0.030 9.208 -8.338 1.00 0.00 H new ATOM 0 HA ILE A 10 1.870 7.168 -7.611 1.00 0.00 H new ATOM 0 HB ILE A 10 1.762 10.144 -7.212 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.030 9.379 -9.541 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.428 10.270 -8.974 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.180 10.062 -6.596 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.144 9.249 -5.399 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.089 8.285 -6.559 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.112 8.338 -10.333 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.671 8.141 -8.655 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.251 7.237 -9.231 1.00 0.00 H new ATOM 141 N CYS A 11 1.668 6.682 -5.232 1.00 0.00 N ATOM 142 CA CYS A 11 1.692 6.300 -3.822 1.00 0.00 C ATOM 143 C CYS A 11 2.928 6.856 -3.093 1.00 0.00 C ATOM 144 O CYS A 11 3.961 7.111 -3.715 1.00 0.00 O ATOM 145 CB CYS A 11 1.678 4.777 -3.759 1.00 0.00 C ATOM 146 SG CYS A 11 1.131 4.104 -2.178 1.00 0.00 S ATOM 0 H CYS A 11 2.146 6.007 -5.828 1.00 0.00 H new ATOM 0 HA CYS A 11 0.822 6.721 -3.318 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.026 4.399 -4.547 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.681 4.407 -3.970 1.00 0.00 H new ATOM 151 N SER A 12 2.855 7.001 -1.768 1.00 0.00 N ATOM 152 CA SER A 12 3.903 7.654 -0.961 1.00 0.00 C ATOM 153 C SER A 12 3.943 7.115 0.476 1.00 0.00 C ATOM 154 O SER A 12 2.924 6.655 0.991 1.00 0.00 O ATOM 155 CB SER A 12 3.672 9.175 -0.879 1.00 0.00 C ATOM 156 OG SER A 12 3.221 9.758 -2.094 1.00 0.00 O ATOM 0 H SER A 12 2.064 6.668 -1.216 1.00 0.00 H new ATOM 0 HA SER A 12 4.847 7.435 -1.461 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.941 9.379 -0.097 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.602 9.658 -0.580 1.00 0.00 H new ATOM 0 HG SER A 12 3.183 10.732 -1.995 1.00 0.00 H new ATOM 162 N LEU A 13 5.085 7.237 1.165 1.00 0.00 N ATOM 163 CA LEU A 13 5.266 6.771 2.550 1.00 0.00 C ATOM 164 C LEU A 13 4.222 7.313 3.534 1.00 0.00 C ATOM 165 O LEU A 13 3.671 6.559 4.332 1.00 0.00 O ATOM 166 CB LEU A 13 6.712 7.076 2.994 1.00 0.00 C ATOM 167 CG LEU A 13 7.142 8.564 3.045 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.061 9.143 4.467 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.584 8.720 2.541 1.00 0.00 C ATOM 0 H LEU A 13 5.922 7.668 0.772 1.00 0.00 H new ATOM 0 HA LEU A 13 5.100 5.694 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.857 6.649 3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.389 6.552 2.319 1.00 0.00 H new ATOM 0 HG LEU A 13 6.450 9.111 2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.372 10.188 4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.035 9.074 4.830 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.718 8.578 5.128 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.872 9.770 2.583 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.255 8.134 3.170 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.650 8.366 1.512 1.00 0.00 H new ATOM 181 N TYR A 14 3.891 8.600 3.446 1.00 0.00 N ATOM 182 CA TYR A 14 2.920 9.241 4.339 1.00 0.00 C ATOM 183 C TYR A 14 1.470 8.832 4.045 1.00 0.00 C ATOM 184 O TYR A 14 0.628 8.819 4.944 1.00 0.00 O ATOM 185 CB TYR A 14 3.064 10.764 4.239 1.00 0.00 C ATOM 186 CG TYR A 14 3.148 11.316 2.831 1.00 0.00 C ATOM 187 CD1 TYR A 14 1.973 11.554 2.095 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.406 11.539 2.241 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.050 12.006 0.765 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.492 12.002 0.916 1.00 0.00 C ATOM 191 CZ TYR A 14 3.313 12.255 0.177 1.00 0.00 C ATOM 192 OH TYR A 14 3.399 12.699 -1.108 1.00 0.00 O ATOM 0 H TYR A 14 4.289 9.232 2.751 1.00 0.00 H new ATOM 0 HA TYR A 14 3.141 8.902 5.351 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.215 11.226 4.743 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.960 11.064 4.783 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.009 11.389 2.552 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.307 11.354 2.807 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.147 12.163 0.194 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.459 12.164 0.463 1.00 0.00 H new ATOM 0 HH TYR A 14 4.341 12.818 -1.350 1.00 0.00 H new ATOM 202 N GLN A 15 1.181 8.474 2.791 1.00 0.00 N ATOM 203 CA GLN A 15 -0.111 7.934 2.389 1.00 0.00 C ATOM 204 C GLN A 15 -0.222 6.507 2.948 1.00 0.00 C ATOM 205 O GLN A 15 -1.188 6.191 3.634 1.00 0.00 O ATOM 206 CB GLN A 15 -0.209 7.955 0.853 1.00 0.00 C ATOM 207 CG GLN A 15 -0.370 9.331 0.196 1.00 0.00 C ATOM 208 CD GLN A 15 -0.688 9.196 -1.299 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.839 9.053 -1.695 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.293 9.196 -2.180 1.00 0.00 N ATOM 0 H GLN A 15 1.847 8.553 2.022 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.934 8.531 2.782 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.688 7.486 0.448 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.055 7.335 0.557 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.168 9.883 0.692 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.545 9.909 0.325 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.257 9.314 -1.869 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.087 9.078 -3.172 1.00 0.00 H new ATOM 219 N LEU A 16 0.805 5.677 2.732 1.00 0.00 N ATOM 220 CA LEU A 16 0.884 4.281 3.167 1.00 0.00 C ATOM 221 C LEU A 16 0.834 4.107 4.690 1.00 0.00 C ATOM 222 O LEU A 16 0.206 3.164 5.175 1.00 0.00 O ATOM 223 CB LEU A 16 2.188 3.708 2.592 1.00 0.00 C ATOM 224 CG LEU A 16 2.136 3.448 1.075 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.535 3.178 0.515 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.248 2.247 0.762 1.00 0.00 C ATOM 0 H LEU A 16 1.640 5.975 2.227 1.00 0.00 H new ATOM 0 HA LEU A 16 0.009 3.745 2.798 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.003 4.400 2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.420 2.774 3.104 1.00 0.00 H new ATOM 0 HG LEU A 16 1.724 4.343 0.609 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.469 2.998 -0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.174 4.042 0.699 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.960 2.302 1.005 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.226 2.082 -0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.646 1.361 1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.237 2.439 1.120 1.00 0.00 H new ATOM 238 N GLU A 17 1.456 5.008 5.452 1.00 0.00 N ATOM 239 CA GLU A 17 1.486 4.930 6.917 1.00 0.00 C ATOM 240 C GLU A 17 0.083 5.002 7.548 1.00 0.00 C ATOM 241 O GLU A 17 -0.158 4.408 8.599 1.00 0.00 O ATOM 242 CB GLU A 17 2.388 6.042 7.472 1.00 0.00 C ATOM 243 CG GLU A 17 2.773 5.790 8.935 1.00 0.00 C ATOM 244 CD GLU A 17 3.760 6.854 9.437 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.316 7.958 9.833 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 4.986 6.592 9.454 1.00 0.00 O ATOM 0 H GLU A 17 1.954 5.813 5.073 1.00 0.00 H new ATOM 0 HA GLU A 17 1.893 3.955 7.186 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.291 6.113 6.866 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.874 7.000 7.392 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.878 5.798 9.557 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.220 4.800 9.032 1.00 0.00 H new ATOM 253 N ASN A 18 -0.874 5.662 6.890 1.00 0.00 N ATOM 254 CA ASN A 18 -2.271 5.713 7.345 1.00 0.00 C ATOM 255 C ASN A 18 -2.987 4.341 7.334 1.00 0.00 C ATOM 256 O ASN A 18 -4.036 4.202 7.966 1.00 0.00 O ATOM 257 CB ASN A 18 -3.054 6.752 6.527 1.00 0.00 C ATOM 258 CG ASN A 18 -2.837 8.173 7.042 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.603 8.672 7.859 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.800 8.867 6.610 1.00 0.00 N ATOM 0 H ASN A 18 -0.705 6.177 6.026 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.244 6.015 8.392 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.748 6.695 5.482 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.117 6.513 6.561 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.640 9.813 6.956 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.159 8.457 5.930 1.00 0.00 H new ATOM 267 N TYR A 19 -2.429 3.321 6.666 1.00 0.00 N ATOM 268 CA TYR A 19 -2.940 1.938 6.665 1.00 0.00 C ATOM 269 C TYR A 19 -2.033 0.959 7.447 1.00 0.00 C ATOM 270 O TYR A 19 -2.246 -0.256 7.426 1.00 0.00 O ATOM 271 CB TYR A 19 -3.178 1.467 5.220 1.00 0.00 C ATOM 272 CG TYR A 19 -3.731 2.529 4.285 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.101 2.854 4.273 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.843 3.232 3.454 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.573 3.885 3.435 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.300 4.257 2.612 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.673 4.593 2.604 1.00 0.00 C ATOM 278 OH TYR A 19 -5.133 5.586 1.794 1.00 0.00 O ATOM 0 H TYR A 19 -1.590 3.435 6.097 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.892 1.939 7.195 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.236 1.100 4.813 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.868 0.623 5.237 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.790 2.314 4.905 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.793 2.980 3.463 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.624 4.135 3.427 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.607 4.786 1.974 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.385 5.970 1.291 1.00 0.00 H new ATOM 288 N CYS A 20 -1.014 1.477 8.145 1.00 0.00 N ATOM 289 CA CYS A 20 -0.130 0.708 9.029 1.00 0.00 C ATOM 290 C CYS A 20 -0.868 0.258 10.304 1.00 0.00 C ATOM 291 O CYS A 20 -1.640 1.030 10.881 1.00 0.00 O ATOM 292 CB CYS A 20 1.093 1.580 9.357 1.00 0.00 C ATOM 293 SG CYS A 20 2.371 0.862 10.421 1.00 0.00 S ATOM 0 H CYS A 20 -0.776 2.468 8.109 1.00 0.00 H new ATOM 0 HA CYS A 20 0.196 -0.204 8.528 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.562 1.869 8.416 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.737 2.495 9.830 1.00 0.00 H new ATOM 298 N ASN A 21 -0.628 -0.972 10.773 1.00 0.00 N ATOM 299 CA ASN A 21 -1.194 -1.472 12.036 1.00 0.00 C ATOM 300 C ASN A 21 -0.716 -0.635 13.240 1.00 0.00 C ATOM 301 O ASN A 21 0.483 -0.585 13.550 1.00 0.00 O ATOM 302 CB ASN A 21 -0.844 -2.959 12.240 1.00 0.00 C ATOM 303 CG ASN A 21 -1.649 -3.934 11.381 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.650 -3.599 10.755 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.241 -5.189 11.355 1.00 0.00 N ATOM 0 H ASN A 21 -0.037 -1.649 10.290 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.278 -1.375 11.972 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.216 -3.100 12.028 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.995 -3.212 13.289 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.758 -5.882 10.814 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.409 -5.466 11.876 1.00 0.00 H new ATOM 313 N PHE B 1 10.960 1.522 -2.777 1.00 0.00 N ATOM 314 CA PHE B 1 10.061 1.736 -3.913 1.00 0.00 C ATOM 315 C PHE B 1 9.956 3.216 -4.321 1.00 0.00 C ATOM 316 O PHE B 1 9.669 3.513 -5.481 1.00 0.00 O ATOM 317 CB PHE B 1 8.687 1.136 -3.586 1.00 0.00 C ATOM 318 CG PHE B 1 8.017 1.764 -2.382 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.297 2.961 -2.530 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.163 1.185 -1.111 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.706 3.574 -1.415 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.578 1.797 0.010 1.00 0.00 C ATOM 323 CZ PHE B 1 6.848 2.989 -0.144 1.00 0.00 C ATOM 0 H1 PHE B 1 11.469 0.624 -2.902 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.644 2.303 -2.724 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.406 1.487 -1.898 1.00 0.00 H new ATOM 0 HA PHE B 1 10.480 1.227 -4.781 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.036 1.249 -4.453 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.801 0.066 -3.410 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.198 3.411 -3.507 1.00 0.00 H new ATOM 0 HD2 PHE B 1 8.725 0.270 -0.995 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.145 4.490 -1.532 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.689 1.353 0.988 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.395 3.457 0.717 1.00 0.00 H new ATOM 333 N VAL B 2 10.193 4.131 -3.374 1.00 0.00 N ATOM 334 CA VAL B 2 10.334 5.599 -3.512 1.00 0.00 C ATOM 335 C VAL B 2 8.995 6.323 -3.769 1.00 0.00 C ATOM 336 O VAL B 2 8.672 7.275 -3.061 1.00 0.00 O ATOM 337 CB VAL B 2 11.385 6.002 -4.584 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.674 7.514 -4.534 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.726 5.267 -4.391 1.00 0.00 C ATOM 0 H VAL B 2 10.302 3.845 -2.401 1.00 0.00 H new ATOM 0 HA VAL B 2 10.699 5.934 -2.541 1.00 0.00 H new ATOM 0 HB VAL B 2 10.952 5.723 -5.545 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.412 7.769 -5.294 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.754 8.067 -4.723 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.061 7.778 -3.550 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.428 5.581 -5.164 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.135 5.508 -3.410 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.565 4.191 -4.463 1.00 0.00 H new ATOM 349 N ASN B 3 8.221 5.881 -4.767 1.00 0.00 N ATOM 350 CA ASN B 3 6.967 6.496 -5.233 1.00 0.00 C ATOM 351 C ASN B 3 6.080 5.453 -5.967 1.00 0.00 C ATOM 352 O ASN B 3 5.784 4.411 -5.381 1.00 0.00 O ATOM 353 CB ASN B 3 7.268 7.813 -5.996 1.00 0.00 C ATOM 354 CG ASN B 3 8.107 7.660 -7.266 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.577 7.453 -8.350 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.420 7.763 -7.185 1.00 0.00 N ATOM 0 H ASN B 3 8.461 5.045 -5.299 1.00 0.00 H new ATOM 0 HA ASN B 3 6.350 6.808 -4.391 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.321 8.284 -6.261 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.784 8.494 -5.320 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.992 7.670 -8.025 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.863 7.935 -6.283 1.00 0.00 H new ATOM 363 N GLN B 4 5.693 5.696 -7.227 1.00 0.00 N ATOM 364 CA GLN B 4 5.111 4.754 -8.199 1.00 0.00 C ATOM 365 C GLN B 4 3.597 4.550 -8.021 1.00 0.00 C ATOM 366 O GLN B 4 3.027 4.790 -6.958 1.00 0.00 O ATOM 367 CB GLN B 4 5.855 3.396 -8.247 1.00 0.00 C ATOM 368 CG GLN B 4 7.362 3.544 -8.514 1.00 0.00 C ATOM 369 CD GLN B 4 8.074 2.194 -8.635 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.801 1.387 -9.516 1.00 0.00 O ATOM 371 NE2 GLN B 4 9.014 1.891 -7.763 1.00 0.00 N ATOM 0 H GLN B 4 5.785 6.630 -7.627 1.00 0.00 H new ATOM 0 HA GLN B 4 5.253 5.235 -9.167 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.709 2.875 -7.301 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.413 2.774 -9.025 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.510 4.112 -9.432 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.816 4.119 -7.706 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.255 2.550 -7.023 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.501 0.997 -7.828 1.00 0.00 H new ATOM 380 N HIS B 5 2.940 4.069 -9.079 1.00 0.00 N ATOM 381 CA HIS B 5 1.507 3.736 -9.121 1.00 0.00 C ATOM 382 C HIS B 5 1.229 2.297 -8.611 1.00 0.00 C ATOM 383 O HIS B 5 0.478 1.535 -9.224 1.00 0.00 O ATOM 384 CB HIS B 5 0.995 3.963 -10.556 1.00 0.00 C ATOM 385 CG HIS B 5 1.268 5.335 -11.121 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.439 6.450 -10.987 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.339 5.674 -11.898 1.00 0.00 C ATOM 388 CE1 HIS B 5 1.039 7.437 -11.673 1.00 0.00 C ATOM 389 NE2 HIS B 5 2.182 7.000 -12.233 1.00 0.00 N ATOM 0 H HIS B 5 3.408 3.892 -9.968 1.00 0.00 H new ATOM 0 HA HIS B 5 0.961 4.391 -8.442 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.451 3.220 -11.210 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.080 3.787 -10.574 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.152 5.027 -12.193 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.657 8.443 -11.763 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.820 7.554 -12.805 1.00 0.00 H new ATOM 397 N LEU B 6 1.939 1.879 -7.556 1.00 0.00 N ATOM 398 CA LEU B 6 2.029 0.492 -7.075 1.00 0.00 C ATOM 399 C LEU B 6 0.687 -0.091 -6.573 1.00 0.00 C ATOM 400 O LEU B 6 -0.067 0.537 -5.833 1.00 0.00 O ATOM 401 CB LEU B 6 3.246 0.336 -6.135 1.00 0.00 C ATOM 402 CG LEU B 6 3.566 1.431 -5.095 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.577 1.415 -3.930 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.982 1.191 -4.562 1.00 0.00 C ATOM 0 H LEU B 6 2.490 2.524 -6.989 1.00 0.00 H new ATOM 0 HA LEU B 6 2.227 -0.161 -7.925 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.117 -0.600 -5.591 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.128 0.219 -6.764 1.00 0.00 H new ATOM 0 HG LEU B 6 3.488 2.404 -5.580 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.837 2.201 -3.221 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.568 1.586 -4.307 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.619 0.447 -3.431 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.228 1.955 -3.825 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.033 0.207 -4.096 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.694 1.240 -5.386 1.00 0.00 H new ATOM 416 N CYS B 7 0.390 -1.319 -7.016 1.00 0.00 N ATOM 417 CA CYS B 7 -0.893 -2.030 -6.851 1.00 0.00 C ATOM 418 C CYS B 7 -0.679 -3.432 -6.257 1.00 0.00 C ATOM 419 O CYS B 7 0.402 -4.002 -6.415 1.00 0.00 O ATOM 420 CB CYS B 7 -1.550 -2.213 -8.232 1.00 0.00 C ATOM 421 SG CYS B 7 -1.835 -0.731 -9.237 1.00 0.00 S ATOM 0 H CYS B 7 1.073 -1.878 -7.528 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.519 -1.440 -6.182 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.928 -2.895 -8.811 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.511 -2.706 -8.083 1.00 0.00 H new ATOM 426 N GLY B 8 -1.704 -4.019 -5.624 1.00 0.00 N ATOM 427 CA GLY B 8 -1.749 -5.453 -5.284 1.00 0.00 C ATOM 428 C GLY B 8 -0.554 -5.932 -4.459 1.00 0.00 C ATOM 429 O GLY B 8 -0.308 -5.441 -3.358 1.00 0.00 O ATOM 0 H GLY B 8 -2.536 -3.508 -5.329 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.665 -5.656 -4.730 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.798 -6.033 -6.205 1.00 0.00 H new ATOM 433 N SER B 9 0.207 -6.884 -4.996 1.00 0.00 N ATOM 434 CA SER B 9 1.457 -7.377 -4.403 1.00 0.00 C ATOM 435 C SER B 9 2.457 -6.240 -4.131 1.00 0.00 C ATOM 436 O SER B 9 2.860 -6.048 -2.987 1.00 0.00 O ATOM 437 CB SER B 9 2.072 -8.455 -5.313 1.00 0.00 C ATOM 438 OG SER B 9 2.143 -8.033 -6.672 1.00 0.00 O ATOM 0 H SER B 9 -0.030 -7.346 -5.874 1.00 0.00 H new ATOM 0 HA SER B 9 1.222 -7.820 -3.435 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.073 -8.701 -4.958 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.478 -9.366 -5.247 1.00 0.00 H new ATOM 0 HG SER B 9 2.541 -8.745 -7.215 1.00 0.00 H new ATOM 444 N HIS B 10 2.782 -5.405 -5.125 1.00 0.00 N ATOM 445 CA HIS B 10 3.625 -4.209 -4.967 1.00 0.00 C ATOM 446 C HIS B 10 3.124 -3.292 -3.831 1.00 0.00 C ATOM 447 O HIS B 10 3.919 -2.761 -3.056 1.00 0.00 O ATOM 448 CB HIS B 10 3.639 -3.425 -6.296 1.00 0.00 C ATOM 449 CG HIS B 10 4.902 -2.662 -6.607 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.288 -2.271 -7.893 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.813 -2.178 -5.713 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.423 -1.570 -7.738 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.766 -1.500 -6.440 1.00 0.00 N ATOM 0 H HIS B 10 2.460 -5.543 -6.083 1.00 0.00 H new ATOM 0 HA HIS B 10 4.631 -4.537 -4.704 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.454 -4.127 -7.109 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.807 -2.721 -6.287 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.791 -2.303 -4.640 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.984 -1.123 -8.546 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.587 -1.028 -6.061 1.00 0.00 H new ATOM 461 N LEU B 11 1.800 -3.134 -3.702 1.00 0.00 N ATOM 462 CA LEU B 11 1.170 -2.317 -2.661 1.00 0.00 C ATOM 463 C LEU B 11 1.281 -2.964 -1.269 1.00 0.00 C ATOM 464 O LEU B 11 1.569 -2.263 -0.302 1.00 0.00 O ATOM 465 CB LEU B 11 -0.277 -2.010 -3.092 1.00 0.00 C ATOM 466 CG LEU B 11 -1.064 -1.028 -2.202 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.319 0.297 -2.007 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.419 -0.744 -2.869 1.00 0.00 C ATOM 0 H LEU B 11 1.128 -3.578 -4.328 1.00 0.00 H new ATOM 0 HA LEU B 11 1.701 -1.371 -2.557 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.254 -1.609 -4.105 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.828 -2.950 -3.134 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.192 -1.485 -1.221 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.911 0.957 -1.374 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.644 0.107 -1.533 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.159 0.771 -2.976 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.990 -0.050 -2.252 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.255 -0.305 -3.853 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.974 -1.676 -2.976 1.00 0.00 H new ATOM 480 N VAL B 12 1.152 -4.292 -1.170 1.00 0.00 N ATOM 481 CA VAL B 12 1.454 -5.070 0.054 1.00 0.00 C ATOM 482 C VAL B 12 2.934 -4.939 0.448 1.00 0.00 C ATOM 483 O VAL B 12 3.225 -4.734 1.627 1.00 0.00 O ATOM 484 CB VAL B 12 1.073 -6.567 -0.118 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.671 -7.508 0.947 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.452 -6.753 -0.125 1.00 0.00 C ATOM 0 H VAL B 12 0.831 -4.872 -1.945 1.00 0.00 H new ATOM 0 HA VAL B 12 0.847 -4.653 0.858 1.00 0.00 H new ATOM 0 HB VAL B 12 1.506 -6.846 -1.078 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.353 -8.531 0.748 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.759 -7.453 0.911 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.325 -7.206 1.935 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.689 -7.810 -0.247 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.867 -6.394 0.817 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.884 -6.187 -0.950 1.00 0.00 H new ATOM 496 N GLU B 13 3.860 -5.028 -0.515 1.00 0.00 N ATOM 497 CA GLU B 13 5.299 -4.843 -0.269 1.00 0.00 C ATOM 498 C GLU B 13 5.602 -3.426 0.228 1.00 0.00 C ATOM 499 O GLU B 13 6.324 -3.256 1.208 1.00 0.00 O ATOM 500 CB GLU B 13 6.145 -5.116 -1.526 1.00 0.00 C ATOM 501 CG GLU B 13 6.050 -6.565 -2.012 1.00 0.00 C ATOM 502 CD GLU B 13 7.304 -6.976 -2.798 1.00 0.00 C ATOM 503 OE1 GLU B 13 7.407 -6.643 -4.003 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 8.193 -7.645 -2.218 1.00 0.00 O ATOM 0 H GLU B 13 3.634 -5.231 -1.489 1.00 0.00 H new ATOM 0 HA GLU B 13 5.568 -5.568 0.499 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.822 -4.449 -2.326 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.187 -4.878 -1.314 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.920 -7.229 -1.157 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.169 -6.682 -2.643 1.00 0.00 H new ATOM 511 N ALA B 14 5.019 -2.411 -0.413 1.00 0.00 N ATOM 512 CA ALA B 14 5.175 -1.010 -0.035 1.00 0.00 C ATOM 513 C ALA B 14 4.679 -0.762 1.397 1.00 0.00 C ATOM 514 O ALA B 14 5.426 -0.237 2.228 1.00 0.00 O ATOM 515 CB ALA B 14 4.429 -0.143 -1.055 1.00 0.00 C ATOM 0 H ALA B 14 4.415 -2.545 -1.224 1.00 0.00 H new ATOM 0 HA ALA B 14 6.231 -0.742 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.536 0.908 -0.786 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.847 -0.308 -2.048 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.373 -0.411 -1.057 1.00 0.00 H new ATOM 521 N LEU B 15 3.453 -1.201 1.711 1.00 0.00 N ATOM 522 CA LEU B 15 2.896 -1.106 3.058 1.00 0.00 C ATOM 523 C LEU B 15 3.794 -1.782 4.098 1.00 0.00 C ATOM 524 O LEU B 15 4.072 -1.180 5.131 1.00 0.00 O ATOM 525 CB LEU B 15 1.484 -1.712 3.103 1.00 0.00 C ATOM 526 CG LEU B 15 0.334 -0.837 2.594 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.940 -1.681 2.622 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.123 0.401 3.475 1.00 0.00 C ATOM 0 H LEU B 15 2.823 -1.632 1.035 1.00 0.00 H new ATOM 0 HA LEU B 15 2.838 -0.047 3.309 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.492 -2.633 2.520 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.267 -1.989 4.135 1.00 0.00 H new ATOM 0 HG LEU B 15 0.574 -0.493 1.588 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.779 -1.085 2.264 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.814 -2.552 1.979 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.137 -2.009 3.643 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.702 0.993 3.078 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.112 0.088 4.492 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.032 1.003 3.481 1.00 0.00 H new ATOM 540 N TYR B 16 4.304 -2.985 3.823 1.00 0.00 N ATOM 541 CA TYR B 16 5.249 -3.669 4.711 1.00 0.00 C ATOM 542 C TYR B 16 6.567 -2.888 4.886 1.00 0.00 C ATOM 543 O TYR B 16 7.047 -2.748 6.009 1.00 0.00 O ATOM 544 CB TYR B 16 5.512 -5.090 4.191 1.00 0.00 C ATOM 545 CG TYR B 16 6.684 -5.751 4.893 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.548 -6.200 6.221 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.942 -5.794 4.262 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.668 -6.690 6.921 1.00 0.00 C ATOM 549 CE2 TYR B 16 9.067 -6.277 4.956 1.00 0.00 C ATOM 550 CZ TYR B 16 8.933 -6.729 6.290 1.00 0.00 C ATOM 551 OH TYR B 16 10.026 -7.186 6.963 1.00 0.00 O ATOM 0 H TYR B 16 4.074 -3.512 2.980 1.00 0.00 H new ATOM 0 HA TYR B 16 4.795 -3.726 5.700 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.618 -5.697 4.331 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.707 -5.052 3.119 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.583 -6.169 6.704 1.00 0.00 H new ATOM 0 HD2 TYR B 16 8.044 -5.455 3.242 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.561 -7.036 7.939 1.00 0.00 H new ATOM 0 HE2 TYR B 16 10.032 -6.303 4.471 1.00 0.00 H new ATOM 0 HH TYR B 16 10.811 -7.144 6.378 1.00 0.00 H new ATOM 561 N LEU B 17 7.141 -2.341 3.808 1.00 0.00 N ATOM 562 CA LEU B 17 8.389 -1.569 3.859 1.00 0.00 C ATOM 563 C LEU B 17 8.231 -0.245 4.626 1.00 0.00 C ATOM 564 O LEU B 17 9.156 0.155 5.333 1.00 0.00 O ATOM 565 CB LEU B 17 8.907 -1.348 2.426 1.00 0.00 C ATOM 566 CG LEU B 17 9.492 -2.617 1.768 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.692 -2.360 0.270 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.830 -3.036 2.398 1.00 0.00 C ATOM 0 H LEU B 17 6.750 -2.422 2.869 1.00 0.00 H new ATOM 0 HA LEU B 17 9.128 -2.143 4.419 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.090 -0.975 1.809 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.674 -0.573 2.443 1.00 0.00 H new ATOM 0 HG LEU B 17 8.785 -3.431 1.929 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.105 -3.252 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.733 -2.119 -0.189 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.380 -1.526 0.133 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.201 -3.933 1.902 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.555 -2.231 2.281 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.684 -3.242 3.458 1.00 0.00 H new ATOM 580 N VAL B 18 7.065 0.405 4.542 1.00 0.00 N ATOM 581 CA VAL B 18 6.732 1.605 5.341 1.00 0.00 C ATOM 582 C VAL B 18 6.474 1.249 6.813 1.00 0.00 C ATOM 583 O VAL B 18 7.058 1.848 7.715 1.00 0.00 O ATOM 584 CB VAL B 18 5.500 2.339 4.757 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.026 3.527 5.612 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.833 2.871 3.360 1.00 0.00 C ATOM 0 H VAL B 18 6.315 0.116 3.914 1.00 0.00 H new ATOM 0 HA VAL B 18 7.595 2.269 5.293 1.00 0.00 H new ATOM 0 HB VAL B 18 4.696 1.603 4.733 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.160 3.992 5.141 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.752 3.173 6.606 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.830 4.258 5.696 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.965 3.387 2.951 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.671 3.565 3.425 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.101 2.039 2.708 1.00 0.00 H new ATOM 596 N CYS B 19 5.582 0.285 7.055 1.00 0.00 N ATOM 597 CA CYS B 19 5.048 -0.044 8.386 1.00 0.00 C ATOM 598 C CYS B 19 5.974 -0.915 9.260 1.00 0.00 C ATOM 599 O CYS B 19 5.890 -0.873 10.491 1.00 0.00 O ATOM 600 CB CYS B 19 3.702 -0.749 8.170 1.00 0.00 C ATOM 601 SG CYS B 19 2.698 -0.988 9.652 1.00 0.00 S ATOM 0 H CYS B 19 5.200 -0.304 6.315 1.00 0.00 H new ATOM 0 HA CYS B 19 4.948 0.887 8.943 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.122 -0.172 7.449 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.891 -1.724 7.720 1.00 0.00 H new ATOM 606 N GLY B 20 6.855 -1.703 8.641 1.00 0.00 N ATOM 607 CA GLY B 20 7.737 -2.675 9.298 1.00 0.00 C ATOM 608 C GLY B 20 7.024 -3.986 9.645 1.00 0.00 C ATOM 609 O GLY B 20 5.966 -4.308 9.098 1.00 0.00 O ATOM 0 H GLY B 20 6.980 -1.682 7.629 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.584 -2.889 8.646 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.140 -2.234 10.210 1.00 0.00 H new ATOM 613 N GLU B 21 7.597 -4.735 10.592 1.00 0.00 N ATOM 614 CA GLU B 21 7.095 -6.036 11.070 1.00 0.00 C ATOM 615 C GLU B 21 5.707 -5.991 11.751 1.00 0.00 C ATOM 616 O GLU B 21 5.125 -7.038 12.045 1.00 0.00 O ATOM 617 CB GLU B 21 8.145 -6.687 11.991 1.00 0.00 C ATOM 618 CG GLU B 21 8.373 -5.934 13.310 1.00 0.00 C ATOM 619 CD GLU B 21 9.450 -6.628 14.158 1.00 0.00 C ATOM 620 OE1 GLU B 21 10.650 -6.295 14.009 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 9.106 -7.508 14.983 1.00 0.00 O ATOM 0 H GLU B 21 8.453 -4.446 11.066 1.00 0.00 H new ATOM 0 HA GLU B 21 6.940 -6.646 10.180 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.833 -7.707 12.216 1.00 0.00 H new ATOM 0 HB3 GLU B 21 9.092 -6.754 11.455 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.675 -4.908 13.100 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.440 -5.883 13.871 1.00 0.00 H new ATOM 628 N ARG B 22 5.158 -4.789 11.977 1.00 0.00 N ATOM 629 CA ARG B 22 3.808 -4.553 12.513 1.00 0.00 C ATOM 630 C ARG B 22 2.695 -5.135 11.618 1.00 0.00 C ATOM 631 O ARG B 22 1.627 -5.497 12.122 1.00 0.00 O ATOM 632 CB ARG B 22 3.578 -3.039 12.648 1.00 0.00 C ATOM 633 CG ARG B 22 4.561 -2.325 13.588 1.00 0.00 C ATOM 634 CD ARG B 22 4.262 -0.820 13.613 1.00 0.00 C ATOM 635 NE ARG B 22 5.210 -0.098 14.480 1.00 0.00 N ATOM 636 CZ ARG B 22 6.399 0.387 14.136 1.00 0.00 C ATOM 637 NH1 ARG B 22 6.889 0.269 12.919 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 7.129 1.011 15.036 1.00 0.00 N ATOM 0 H ARG B 22 5.660 -3.922 11.785 1.00 0.00 H new ATOM 0 HA ARG B 22 3.756 -5.057 13.478 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.646 -2.585 11.659 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.563 -2.869 13.008 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.480 -2.737 14.594 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.585 -2.496 13.255 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.315 -0.420 12.600 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.244 -0.655 13.967 1.00 0.00 H new ATOM 0 HE ARG B 22 4.923 0.045 15.448 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.351 -0.210 12.197 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.806 0.657 12.699 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.781 1.119 15.989 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.042 1.386 14.781 1.00 0.00 H new ATOM 652 N GLY B 23 2.928 -5.206 10.300 1.00 0.00 N ATOM 653 CA GLY B 23 1.949 -5.648 9.298 1.00 0.00 C ATOM 654 C GLY B 23 0.882 -4.592 8.993 1.00 0.00 C ATOM 655 O GLY B 23 0.924 -3.469 9.491 1.00 0.00 O ATOM 0 H GLY B 23 3.827 -4.951 9.891 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.472 -5.904 8.376 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.462 -6.557 9.651 1.00 0.00 H new ATOM 659 N HIS B 24 -0.096 -4.961 8.172 1.00 0.00 N ATOM 660 CA HIS B 24 -1.164 -4.069 7.697 1.00 0.00 C ATOM 661 C HIS B 24 -2.454 -4.833 7.330 1.00 0.00 C ATOM 662 O HIS B 24 -2.431 -6.038 7.060 1.00 0.00 O ATOM 663 CB HIS B 24 -0.633 -3.229 6.527 1.00 0.00 C ATOM 664 CG HIS B 24 -0.047 -4.055 5.416 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.779 -4.707 4.422 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.286 -4.240 5.192 1.00 0.00 C ATOM 667 CE1 HIS B 24 0.141 -5.256 3.615 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.387 -5.002 4.051 1.00 0.00 N ATOM 0 H HIS B 24 -0.176 -5.910 7.806 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.448 -3.402 8.511 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.445 -2.621 6.128 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.127 -2.542 6.898 1.00 0.00 H new ATOM 0 HD2 HIS B 24 2.101 -3.863 5.792 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.090 -5.829 2.729 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.253 -5.318 3.614 1.00 0.00 H new ATOM 676 N PHE B 25 -3.585 -4.120 7.335 1.00 0.00 N ATOM 677 CA PHE B 25 -4.928 -4.685 7.156 1.00 0.00 C ATOM 678 C PHE B 25 -5.406 -4.747 5.691 1.00 0.00 C ATOM 679 O PHE B 25 -6.469 -5.307 5.420 1.00 0.00 O ATOM 680 CB PHE B 25 -5.900 -3.898 8.053 1.00 0.00 C ATOM 681 CG PHE B 25 -5.945 -2.397 7.816 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.661 -1.875 6.720 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.285 -1.519 8.700 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.722 -0.485 6.513 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.361 -0.129 8.498 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.087 0.387 7.411 1.00 0.00 C ATOM 0 H PHE B 25 -3.593 -3.109 7.467 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.895 -5.732 7.456 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.903 -4.300 7.911 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.630 -4.075 9.094 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.164 -2.544 6.037 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.721 -1.914 9.532 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.258 -0.089 5.663 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.860 0.543 9.180 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.156 1.455 7.267 1.00 0.00 H new ATOM 696 N TYR B 26 -4.650 -4.188 4.736 1.00 0.00 N ATOM 697 CA TYR B 26 -5.032 -4.136 3.315 1.00 0.00 C ATOM 698 C TYR B 26 -5.120 -5.518 2.636 1.00 0.00 C ATOM 699 O TYR B 26 -6.006 -5.708 1.798 1.00 0.00 O ATOM 700 CB TYR B 26 -4.026 -3.245 2.564 1.00 0.00 C ATOM 701 CG TYR B 26 -4.043 -3.383 1.046 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.233 -3.175 0.320 1.00 0.00 C ATOM 703 CD2 TYR B 26 -2.883 -3.806 0.366 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.275 -3.426 -1.066 1.00 0.00 C ATOM 705 CE2 TYR B 26 -2.903 -4.002 -1.026 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.106 -3.833 -1.746 1.00 0.00 C ATOM 707 OH TYR B 26 -4.139 -4.079 -3.086 1.00 0.00 O ATOM 0 H TYR B 26 -3.747 -3.755 4.929 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.039 -3.721 3.271 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.225 -2.204 2.820 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.023 -3.476 2.922 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.118 -2.821 0.829 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -1.972 -3.981 0.919 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.201 -3.307 -1.608 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.998 -4.282 -1.545 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.259 -3.891 -3.475 1.00 0.00 H new ATOM 717 N THR B 27 -4.196 -6.437 2.975 1.00 0.00 N ATOM 718 CA THR B 27 -3.860 -7.700 2.273 1.00 0.00 C ATOM 719 C THR B 27 -5.005 -8.247 1.389 1.00 0.00 C ATOM 720 O THR B 27 -5.986 -8.774 1.926 1.00 0.00 O ATOM 721 CB THR B 27 -3.343 -8.762 3.261 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.171 -8.834 4.403 1.00 0.00 O ATOM 723 CG2 THR B 27 -1.924 -8.425 3.733 1.00 0.00 C ATOM 0 H THR B 27 -3.620 -6.311 3.807 1.00 0.00 H new ATOM 0 HA THR B 27 -3.055 -7.455 1.580 1.00 0.00 H new ATOM 0 HB THR B 27 -3.347 -9.716 2.733 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.111 -8.845 4.125 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.581 -9.190 4.430 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.254 -8.390 2.874 1.00 0.00 H new ATOM 0 HG23 THR B 27 -1.927 -7.455 4.231 1.00 0.00 H new ATOM 731 N PRO B 28 -4.929 -8.081 0.047 1.00 0.00 N ATOM 732 CA PRO B 28 -6.071 -8.224 -0.852 1.00 0.00 C ATOM 733 C PRO B 28 -6.441 -9.694 -1.086 1.00 0.00 C ATOM 734 O PRO B 28 -5.612 -10.594 -0.944 1.00 0.00 O ATOM 735 CB PRO B 28 -5.663 -7.523 -2.153 1.00 0.00 C ATOM 736 CG PRO B 28 -4.149 -7.698 -2.182 1.00 0.00 C ATOM 737 CD PRO B 28 -3.776 -7.601 -0.705 1.00 0.00 C ATOM 0 HA PRO B 28 -6.968 -7.776 -0.424 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.138 -7.978 -3.022 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.947 -6.471 -2.150 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.860 -8.657 -2.611 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.662 -6.924 -2.775 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.894 -8.203 -0.488 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.536 -6.573 -0.432 1.00 0.00 H new