USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 271 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+ 163:sc= 1.09 (180deg=1.01) USER MOD Single : A 6 ASN : amide:sc= 0.248 K(o=0.25,f=-6.5!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HE2:sc= -1.8 X(o=-1.8,f=-1.9) USER MOD Single : A 13 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-2.2) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -62:sc= 1.29 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.34 K(o=-0.34,f=-1.6) USER MOD Single : A 34 THR OG1 : rot 112:sc= 0.504 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.113 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.896 4.448 2.433 1.00 0.00 N ATOM 2 CA GLY A 1 -6.785 5.392 2.759 1.00 0.00 C ATOM 3 C GLY A 1 -5.554 5.074 1.900 1.00 0.00 C ATOM 4 O GLY A 1 -5.526 4.094 1.175 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.606 4.472 3.193 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.340 4.730 1.536 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.517 3.484 2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.106 6.419 2.582 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.530 5.315 3.816 1.00 0.00 H new ATOM 10 N PHE A 2 -4.535 5.900 1.987 1.00 0.00 N ATOM 11 CA PHE A 2 -3.282 5.672 1.189 1.00 0.00 C ATOM 12 C PHE A 2 -3.609 5.638 -0.316 1.00 0.00 C ATOM 13 O PHE A 2 -2.919 5.003 -1.096 1.00 0.00 O ATOM 14 CB PHE A 2 -2.634 4.341 1.608 1.00 0.00 C ATOM 15 CG PHE A 2 -2.713 4.168 3.110 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.987 5.016 3.954 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.517 3.159 3.655 1.00 0.00 C ATOM 18 CE1 PHE A 2 -2.063 4.855 5.342 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.592 2.997 5.043 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.865 3.845 5.887 1.00 0.00 C ATOM 0 H PHE A 2 -4.517 6.729 2.581 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.587 6.490 1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.138 3.511 1.113 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.593 4.319 1.287 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.368 5.795 3.534 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.079 2.506 3.004 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.503 5.510 5.993 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -4.211 2.218 5.463 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.923 3.720 6.958 1.00 0.00 H new ATOM 30 N GLY A 3 -4.655 6.322 -0.728 1.00 0.00 N ATOM 31 CA GLY A 3 -5.035 6.340 -2.172 1.00 0.00 C ATOM 32 C GLY A 3 -5.623 4.982 -2.577 1.00 0.00 C ATOM 33 O GLY A 3 -5.286 4.443 -3.614 1.00 0.00 O ATOM 0 H GLY A 3 -5.262 6.870 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.763 7.130 -2.355 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.161 6.564 -2.784 1.00 0.00 H new ATOM 37 N CYS A 4 -6.502 4.431 -1.773 1.00 0.00 N ATOM 38 CA CYS A 4 -7.121 3.109 -2.111 1.00 0.00 C ATOM 39 C CYS A 4 -8.540 3.331 -2.658 1.00 0.00 C ATOM 40 O CYS A 4 -9.134 4.366 -2.418 1.00 0.00 O ATOM 41 CB CYS A 4 -7.190 2.237 -0.852 1.00 0.00 C ATOM 42 SG CYS A 4 -5.609 1.389 -0.611 1.00 0.00 S ATOM 0 H CYS A 4 -6.818 4.841 -0.894 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.514 2.609 -2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.419 2.854 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.994 1.508 -0.947 1.00 0.00 H new ATOM 47 N PRO A 5 -9.050 2.348 -3.377 1.00 0.00 N ATOM 48 CA PRO A 5 -8.335 1.083 -3.674 1.00 0.00 C ATOM 49 C PRO A 5 -7.345 1.238 -4.849 1.00 0.00 C ATOM 50 O PRO A 5 -6.882 0.252 -5.397 1.00 0.00 O ATOM 51 CB PRO A 5 -9.468 0.124 -4.055 1.00 0.00 C ATOM 52 CG PRO A 5 -10.657 1.002 -4.515 1.00 0.00 C ATOM 53 CD PRO A 5 -10.412 2.413 -3.949 1.00 0.00 C ATOM 0 HA PRO A 5 -7.732 0.742 -2.833 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.153 -0.550 -4.852 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.751 -0.497 -3.205 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.721 1.027 -5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.601 0.597 -4.150 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.480 3.171 -4.729 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.150 2.670 -3.189 1.00 0.00 H new ATOM 61 N ASN A 6 -7.017 2.453 -5.240 1.00 0.00 N ATOM 62 CA ASN A 6 -6.059 2.658 -6.375 1.00 0.00 C ATOM 63 C ASN A 6 -4.709 2.005 -6.042 1.00 0.00 C ATOM 64 O ASN A 6 -4.129 2.250 -4.998 1.00 0.00 O ATOM 65 CB ASN A 6 -5.860 4.159 -6.607 1.00 0.00 C ATOM 66 CG ASN A 6 -5.248 4.390 -7.990 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.071 4.169 -8.190 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.001 4.827 -8.962 1.00 0.00 N ATOM 0 H ASN A 6 -7.374 3.311 -4.819 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.465 2.199 -7.277 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.815 4.679 -6.530 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.209 4.573 -5.837 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.601 4.982 -9.887 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.990 5.013 -8.797 1.00 0.00 H new ATOM 75 N ASN A 7 -4.209 1.172 -6.926 1.00 0.00 N ATOM 76 CA ASN A 7 -2.900 0.491 -6.677 1.00 0.00 C ATOM 77 C ASN A 7 -1.737 1.448 -6.967 1.00 0.00 C ATOM 78 O ASN A 7 -0.671 1.317 -6.395 1.00 0.00 O ATOM 79 CB ASN A 7 -2.785 -0.747 -7.570 1.00 0.00 C ATOM 80 CG ASN A 7 -3.737 -1.835 -7.062 1.00 0.00 C ATOM 81 OD1 ASN A 7 -3.566 -2.353 -5.976 1.00 0.00 O ATOM 82 ND2 ASN A 7 -4.744 -2.205 -7.806 1.00 0.00 N ATOM 0 H ASN A 7 -4.655 0.935 -7.812 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.854 0.190 -5.630 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.028 -0.489 -8.601 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.759 -1.116 -7.567 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.384 -2.927 -7.475 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.890 -1.772 -8.718 1.00 0.00 H new ATOM 89 N TYR A 8 -1.932 2.415 -7.837 1.00 0.00 N ATOM 90 CA TYR A 8 -0.838 3.384 -8.144 1.00 0.00 C ATOM 91 C TYR A 8 -0.572 4.228 -6.895 1.00 0.00 C ATOM 92 O TYR A 8 0.554 4.341 -6.441 1.00 0.00 O ATOM 93 CB TYR A 8 -1.268 4.291 -9.303 1.00 0.00 C ATOM 94 CG TYR A 8 -0.061 4.684 -10.120 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.810 5.679 -9.657 1.00 0.00 C ATOM 96 CD2 TYR A 8 0.186 4.054 -11.344 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.928 6.041 -10.420 1.00 0.00 C ATOM 98 CE2 TYR A 8 1.301 4.414 -12.107 1.00 0.00 C ATOM 99 CZ TYR A 8 2.173 5.408 -11.645 1.00 0.00 C ATOM 100 OH TYR A 8 3.273 5.765 -12.398 1.00 0.00 O ATOM 0 H TYR A 8 -2.803 2.571 -8.345 1.00 0.00 H new ATOM 0 HA TYR A 8 0.068 2.851 -8.431 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.992 3.773 -9.933 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.762 5.182 -8.916 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.620 6.167 -8.712 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.486 3.288 -11.701 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.600 6.808 -10.064 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.490 3.926 -13.052 1.00 0.00 H new ATOM 0 HH TYR A 8 3.296 5.229 -13.218 1.00 0.00 H new ATOM 110 N GLN A 9 -1.610 4.801 -6.327 1.00 0.00 N ATOM 111 CA GLN A 9 -1.444 5.620 -5.090 1.00 0.00 C ATOM 112 C GLN A 9 -1.020 4.695 -3.946 1.00 0.00 C ATOM 113 O GLN A 9 -0.164 5.032 -3.149 1.00 0.00 O ATOM 114 CB GLN A 9 -2.772 6.300 -4.737 1.00 0.00 C ATOM 115 CG GLN A 9 -3.201 7.226 -5.880 1.00 0.00 C ATOM 116 CD GLN A 9 -2.506 8.583 -5.733 1.00 0.00 C ATOM 117 OE1 GLN A 9 -1.494 8.830 -6.359 1.00 0.00 O ATOM 118 NE2 GLN A 9 -3.007 9.478 -4.925 1.00 0.00 N ATOM 0 H GLN A 9 -2.567 4.734 -6.672 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.686 6.387 -5.251 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.540 5.548 -4.559 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.665 6.871 -3.815 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.945 6.777 -6.840 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.283 7.357 -5.868 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.856 9.272 -4.399 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.549 10.383 -4.820 1.00 0.00 H new ATOM 127 N CYS A 10 -1.608 3.519 -3.880 1.00 0.00 N ATOM 128 CA CYS A 10 -1.246 2.538 -2.811 1.00 0.00 C ATOM 129 C CYS A 10 0.238 2.180 -2.941 1.00 0.00 C ATOM 130 O CYS A 10 0.954 2.102 -1.957 1.00 0.00 O ATOM 131 CB CYS A 10 -2.085 1.270 -2.980 1.00 0.00 C ATOM 132 SG CYS A 10 -1.947 0.249 -1.495 1.00 0.00 S ATOM 0 H CYS A 10 -2.328 3.199 -4.528 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.438 2.976 -1.831 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.128 1.533 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.745 0.710 -3.851 1.00 0.00 H new ATOM 137 N HIS A 11 0.697 1.969 -4.155 1.00 0.00 N ATOM 138 CA HIS A 11 2.131 1.624 -4.383 1.00 0.00 C ATOM 139 C HIS A 11 3.015 2.757 -3.849 1.00 0.00 C ATOM 140 O HIS A 11 4.035 2.515 -3.233 1.00 0.00 O ATOM 141 CB HIS A 11 2.381 1.437 -5.883 1.00 0.00 C ATOM 142 CG HIS A 11 3.757 0.872 -6.100 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.055 -0.461 -5.861 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.926 1.446 -6.532 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.358 -0.642 -6.148 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.936 0.488 -6.562 1.00 0.00 N ATOM 0 H HIS A 11 0.131 2.023 -5.002 1.00 0.00 H new ATOM 0 HA HIS A 11 2.372 0.698 -3.861 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.632 0.768 -6.306 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.284 2.392 -6.400 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.406 -1.174 -5.529 1.00 0.00 H new ATOM 0 HD2 HIS A 11 5.045 2.484 -6.807 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.873 -1.587 -6.055 1.00 0.00 H new ATOM 154 N ARG A 12 2.617 3.991 -4.070 1.00 0.00 N ATOM 155 CA ARG A 12 3.416 5.150 -3.566 1.00 0.00 C ATOM 156 C ARG A 12 3.499 5.074 -2.036 1.00 0.00 C ATOM 157 O ARG A 12 4.554 5.256 -1.455 1.00 0.00 O ATOM 158 CB ARG A 12 2.740 6.462 -3.982 1.00 0.00 C ATOM 159 CG ARG A 12 3.808 7.504 -4.326 1.00 0.00 C ATOM 160 CD ARG A 12 3.158 8.691 -5.045 1.00 0.00 C ATOM 161 NE ARG A 12 3.057 8.404 -6.507 1.00 0.00 N ATOM 162 CZ ARG A 12 4.137 8.355 -7.242 1.00 0.00 C ATOM 163 NH1 ARG A 12 4.730 9.462 -7.606 1.00 0.00 N ATOM 164 NH2 ARG A 12 4.618 7.197 -7.611 1.00 0.00 N ATOM 0 H ARG A 12 1.770 4.242 -4.580 1.00 0.00 H new ATOM 0 HA ARG A 12 4.420 5.116 -3.990 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.093 6.292 -4.842 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.107 6.829 -3.174 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.304 7.844 -3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.575 7.058 -4.960 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.167 8.879 -4.633 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.747 9.593 -4.882 1.00 0.00 H new ATOM 0 HE ARG A 12 2.144 8.246 -6.933 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.350 10.363 -7.316 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.573 9.424 -8.179 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.151 6.336 -7.325 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.460 7.154 -8.185 1.00 0.00 H new ATOM 178 N HIS A 13 2.391 4.791 -1.385 1.00 0.00 N ATOM 179 CA HIS A 13 2.394 4.685 0.106 1.00 0.00 C ATOM 180 C HIS A 13 3.301 3.521 0.530 1.00 0.00 C ATOM 181 O HIS A 13 4.098 3.648 1.440 1.00 0.00 O ATOM 182 CB HIS A 13 0.964 4.435 0.605 1.00 0.00 C ATOM 183 CG HIS A 13 0.978 4.215 2.095 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.385 5.198 2.983 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.647 3.129 2.865 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.290 4.689 4.225 1.00 0.00 C ATOM 187 NE2 HIS A 13 0.844 3.430 4.209 1.00 0.00 N ATOM 0 H HIS A 13 1.486 4.629 -1.826 1.00 0.00 H new ATOM 0 HA HIS A 13 2.768 5.613 0.539 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.329 5.286 0.359 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.540 3.565 0.103 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.288 2.184 2.486 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.543 5.231 5.124 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.682 2.820 5.010 1.00 0.00 H new ATOM 195 N CYS A 14 3.183 2.391 -0.128 1.00 0.00 N ATOM 196 CA CYS A 14 4.036 1.215 0.227 1.00 0.00 C ATOM 197 C CYS A 14 5.504 1.529 -0.081 1.00 0.00 C ATOM 198 O CYS A 14 6.392 1.159 0.667 1.00 0.00 O ATOM 199 CB CYS A 14 3.590 -0.003 -0.583 1.00 0.00 C ATOM 200 SG CYS A 14 2.059 -0.659 0.123 1.00 0.00 S ATOM 0 H CYS A 14 2.531 2.234 -0.897 1.00 0.00 H new ATOM 0 HA CYS A 14 3.931 1.001 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.434 0.276 -1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.367 -0.767 -0.571 1.00 0.00 H new ATOM 205 N LYS A 15 5.761 2.212 -1.175 1.00 0.00 N ATOM 206 CA LYS A 15 7.167 2.564 -1.543 1.00 0.00 C ATOM 207 C LYS A 15 7.742 3.540 -0.511 1.00 0.00 C ATOM 208 O LYS A 15 8.896 3.436 -0.134 1.00 0.00 O ATOM 209 CB LYS A 15 7.191 3.210 -2.932 1.00 0.00 C ATOM 210 CG LYS A 15 7.244 2.118 -4.004 1.00 0.00 C ATOM 211 CD LYS A 15 8.133 2.577 -5.165 1.00 0.00 C ATOM 212 CE LYS A 15 9.040 1.424 -5.608 1.00 0.00 C ATOM 213 NZ LYS A 15 10.196 1.303 -4.673 1.00 0.00 N ATOM 0 H LYS A 15 5.051 2.541 -1.830 1.00 0.00 H new ATOM 0 HA LYS A 15 7.772 1.657 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.305 3.829 -3.072 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.056 3.867 -3.024 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.635 1.194 -3.577 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.239 1.901 -4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.515 2.908 -6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.737 3.430 -4.858 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.476 0.492 -5.626 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.398 1.600 -6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.808 0.520 -4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.740 2.189 -4.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.847 1.116 -3.712 1.00 0.00 H new ATOM 227 N SER A 16 6.947 4.481 -0.044 1.00 0.00 N ATOM 228 CA SER A 16 7.447 5.457 0.976 1.00 0.00 C ATOM 229 C SER A 16 7.890 4.696 2.237 1.00 0.00 C ATOM 230 O SER A 16 8.782 5.126 2.946 1.00 0.00 O ATOM 231 CB SER A 16 6.340 6.465 1.321 1.00 0.00 C ATOM 232 OG SER A 16 5.347 5.845 2.132 1.00 0.00 O ATOM 0 H SER A 16 5.976 4.612 -0.327 1.00 0.00 H new ATOM 0 HA SER A 16 8.300 6.003 0.572 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.767 7.320 1.845 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.887 6.846 0.406 1.00 0.00 H new ATOM 0 HG SER A 16 4.934 5.107 1.637 1.00 0.00 H new ATOM 238 N ILE A 17 7.280 3.561 2.508 1.00 0.00 N ATOM 239 CA ILE A 17 7.667 2.753 3.704 1.00 0.00 C ATOM 240 C ILE A 17 8.902 1.905 3.353 1.00 0.00 C ATOM 241 O ILE A 17 8.916 1.232 2.336 1.00 0.00 O ATOM 242 CB ILE A 17 6.507 1.830 4.102 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.258 2.667 4.399 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.891 1.032 5.351 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.006 1.859 4.049 1.00 0.00 C ATOM 0 H ILE A 17 6.528 3.162 1.946 1.00 0.00 H new ATOM 0 HA ILE A 17 7.897 3.416 4.538 1.00 0.00 H new ATOM 0 HB ILE A 17 6.297 1.145 3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.239 2.950 5.452 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.281 3.591 3.821 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.066 0.377 5.632 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.776 0.431 5.141 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.105 1.719 6.170 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.118 2.454 4.260 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.025 1.599 2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.982 0.948 4.646 1.00 0.00 H new ATOM 257 N PRO A 18 9.902 1.967 4.204 1.00 0.00 N ATOM 258 CA PRO A 18 11.162 1.219 4.013 1.00 0.00 C ATOM 259 C PRO A 18 10.978 -0.262 4.371 1.00 0.00 C ATOM 260 O PRO A 18 10.296 -0.601 5.324 1.00 0.00 O ATOM 261 CB PRO A 18 12.136 1.903 4.976 1.00 0.00 C ATOM 262 CG PRO A 18 11.271 2.602 6.051 1.00 0.00 C ATOM 263 CD PRO A 18 9.869 2.781 5.439 1.00 0.00 C ATOM 0 HA PRO A 18 11.512 1.232 2.981 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.807 1.175 5.431 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.759 2.626 4.449 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.223 2.002 6.960 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.699 3.566 6.327 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.091 2.438 6.121 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.662 3.828 5.220 1.00 0.00 H new ATOM 271 N GLY A 19 11.581 -1.144 3.608 1.00 0.00 N ATOM 272 CA GLY A 19 11.452 -2.607 3.888 1.00 0.00 C ATOM 273 C GLY A 19 10.426 -3.246 2.941 1.00 0.00 C ATOM 274 O GLY A 19 10.383 -4.454 2.801 1.00 0.00 O ATOM 0 H GLY A 19 12.159 -0.910 2.801 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.420 -3.093 3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.146 -2.760 4.923 1.00 0.00 H new ATOM 278 N ARG A 20 9.598 -2.451 2.292 1.00 0.00 N ATOM 279 CA ARG A 20 8.574 -3.021 1.360 1.00 0.00 C ATOM 280 C ARG A 20 8.897 -2.616 -0.083 1.00 0.00 C ATOM 281 O ARG A 20 9.401 -1.536 -0.339 1.00 0.00 O ATOM 282 CB ARG A 20 7.176 -2.500 1.723 1.00 0.00 C ATOM 283 CG ARG A 20 7.009 -2.432 3.247 1.00 0.00 C ATOM 284 CD ARG A 20 6.609 -3.809 3.792 1.00 0.00 C ATOM 285 NE ARG A 20 5.356 -3.694 4.603 1.00 0.00 N ATOM 286 CZ ARG A 20 5.223 -2.730 5.478 1.00 0.00 C ATOM 287 NH1 ARG A 20 5.671 -2.884 6.696 1.00 0.00 N ATOM 288 NH2 ARG A 20 4.639 -1.613 5.130 1.00 0.00 N ATOM 0 H ARG A 20 9.591 -1.434 2.370 1.00 0.00 H new ATOM 0 HA ARG A 20 8.592 -4.107 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.026 -1.511 1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.415 -3.154 1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.941 -2.105 3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.249 -1.695 3.505 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.456 -4.505 2.967 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.413 -4.214 4.406 1.00 0.00 H new ATOM 0 HE ARG A 20 4.603 -4.370 4.473 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.125 -3.757 6.966 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.567 -2.132 7.377 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.289 -1.495 4.179 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.534 -0.859 5.809 1.00 0.00 H new ATOM 302 N CYS A 21 8.596 -3.475 -1.029 1.00 0.00 N ATOM 303 CA CYS A 21 8.869 -3.152 -2.465 1.00 0.00 C ATOM 304 C CYS A 21 7.585 -2.635 -3.124 1.00 0.00 C ATOM 305 O CYS A 21 7.570 -1.572 -3.718 1.00 0.00 O ATOM 306 CB CYS A 21 9.350 -4.410 -3.197 1.00 0.00 C ATOM 307 SG CYS A 21 11.007 -4.117 -3.865 1.00 0.00 S ATOM 0 H CYS A 21 8.172 -4.388 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 21 9.642 -2.386 -2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.366 -5.259 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.660 -4.662 -4.002 1.00 0.00 H new ATOM 312 N GLY A 22 6.511 -3.381 -3.017 1.00 0.00 N ATOM 313 CA GLY A 22 5.218 -2.949 -3.628 1.00 0.00 C ATOM 314 C GLY A 22 4.077 -3.161 -2.628 1.00 0.00 C ATOM 315 O GLY A 22 4.300 -3.502 -1.478 1.00 0.00 O ATOM 0 H GLY A 22 6.477 -4.276 -2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.273 -1.899 -3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.027 -3.518 -4.538 1.00 0.00 H new ATOM 319 N GLY A 23 2.855 -2.963 -3.058 1.00 0.00 N ATOM 320 CA GLY A 23 1.695 -3.154 -2.134 1.00 0.00 C ATOM 321 C GLY A 23 0.375 -3.091 -2.907 1.00 0.00 C ATOM 322 O GLY A 23 0.329 -2.680 -4.054 1.00 0.00 O ATOM 0 H GLY A 23 2.611 -2.678 -4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.781 -4.115 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.708 -2.385 -1.362 1.00 0.00 H new ATOM 326 N TYR A 24 -0.699 -3.494 -2.272 1.00 0.00 N ATOM 327 CA TYR A 24 -2.038 -3.471 -2.935 1.00 0.00 C ATOM 328 C TYR A 24 -3.111 -3.055 -1.919 1.00 0.00 C ATOM 329 O TYR A 24 -2.913 -3.145 -0.719 1.00 0.00 O ATOM 330 CB TYR A 24 -2.364 -4.869 -3.485 1.00 0.00 C ATOM 331 CG TYR A 24 -2.466 -5.863 -2.347 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.311 -6.473 -1.842 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.717 -6.174 -1.799 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.407 -7.392 -0.792 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.812 -7.093 -0.749 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.657 -7.703 -0.244 1.00 0.00 C ATOM 337 OH TYR A 24 -2.751 -8.610 0.791 1.00 0.00 O ATOM 0 H TYR A 24 -0.703 -3.841 -1.313 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.022 -2.754 -3.755 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.302 -4.841 -4.039 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.590 -5.183 -4.185 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.346 -6.234 -2.263 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.608 -5.704 -2.187 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.516 -7.862 -0.404 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.777 -7.332 -0.327 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.690 -8.710 1.054 1.00 0.00 H new ATOM 347 N CYS A 25 -4.249 -2.609 -2.392 1.00 0.00 N ATOM 348 CA CYS A 25 -5.343 -2.195 -1.462 1.00 0.00 C ATOM 349 C CYS A 25 -6.179 -3.423 -1.094 1.00 0.00 C ATOM 350 O CYS A 25 -6.825 -4.022 -1.938 1.00 0.00 O ATOM 351 CB CYS A 25 -6.232 -1.150 -2.140 1.00 0.00 C ATOM 352 SG CYS A 25 -5.307 0.393 -2.341 1.00 0.00 S ATOM 0 H CYS A 25 -4.467 -2.514 -3.384 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.911 -1.761 -0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.565 -1.516 -3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.126 -0.975 -1.542 1.00 0.00 H new ATOM 357 N GLY A 26 -6.164 -3.806 0.159 1.00 0.00 N ATOM 358 CA GLY A 26 -6.948 -5.002 0.596 1.00 0.00 C ATOM 359 C GLY A 26 -6.809 -5.184 2.109 1.00 0.00 C ATOM 360 O GLY A 26 -5.733 -5.044 2.661 1.00 0.00 O ATOM 0 H GLY A 26 -5.641 -3.340 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.998 -4.878 0.330 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.591 -5.892 0.078 1.00 0.00 H new ATOM 364 N GLY A 27 -7.891 -5.497 2.778 1.00 0.00 N ATOM 365 CA GLY A 27 -7.841 -5.692 4.259 1.00 0.00 C ATOM 366 C GLY A 27 -9.041 -4.999 4.901 1.00 0.00 C ATOM 367 O GLY A 27 -10.086 -5.598 5.085 1.00 0.00 O ATOM 0 H GLY A 27 -8.812 -5.626 2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.850 -6.756 4.498 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.913 -5.283 4.660 1.00 0.00 H new ATOM 371 N TRP A 28 -8.899 -3.740 5.236 1.00 0.00 N ATOM 372 CA TRP A 28 -10.027 -2.991 5.864 1.00 0.00 C ATOM 373 C TRP A 28 -10.911 -2.390 4.765 1.00 0.00 C ATOM 374 O TRP A 28 -10.659 -1.302 4.274 1.00 0.00 O ATOM 375 CB TRP A 28 -9.468 -1.875 6.758 1.00 0.00 C ATOM 376 CG TRP A 28 -10.584 -1.212 7.507 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.160 -1.694 8.633 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.261 0.045 7.210 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.143 -0.814 9.046 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.242 0.274 8.202 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.120 0.999 6.185 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.054 1.410 8.181 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -11.935 2.142 6.161 1.00 0.00 C ATOM 384 CH2 TRP A 28 -12.899 2.347 7.157 1.00 0.00 C ATOM 0 H TRP A 28 -8.046 -3.198 5.100 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.624 -3.669 6.474 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.743 -2.288 7.459 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.940 -1.140 6.150 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.895 -2.616 9.128 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -12.724 -0.952 9.873 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.380 0.851 5.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -13.796 1.563 8.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -11.818 2.868 5.370 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.522 3.229 7.133 1.00 0.00 H new ATOM 395 N HIS A 29 -11.947 -3.100 4.380 1.00 0.00 N ATOM 396 CA HIS A 29 -12.876 -2.601 3.317 1.00 0.00 C ATOM 397 C HIS A 29 -12.094 -2.291 2.030 1.00 0.00 C ATOM 398 O HIS A 29 -12.456 -1.407 1.272 1.00 0.00 O ATOM 399 CB HIS A 29 -13.582 -1.334 3.821 1.00 0.00 C ATOM 400 CG HIS A 29 -14.257 -1.626 5.135 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.441 -0.653 6.101 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.776 -2.782 5.663 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.045 -1.235 7.154 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.273 -2.533 6.938 1.00 0.00 N ATOM 0 H HIS A 29 -12.190 -4.014 4.762 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.617 -3.369 3.094 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -12.860 -0.526 3.942 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.317 -0.998 3.089 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.169 0.327 6.029 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.795 -3.740 5.164 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.312 -0.716 8.062 1.00 0.00 H new ATOM 412 N ARG A 30 -11.020 -3.016 1.784 1.00 0.00 N ATOM 413 CA ARG A 30 -10.195 -2.777 0.555 1.00 0.00 C ATOM 414 C ARG A 30 -9.676 -1.325 0.550 1.00 0.00 C ATOM 415 O ARG A 30 -9.423 -0.750 -0.494 1.00 0.00 O ATOM 416 CB ARG A 30 -11.057 -3.035 -0.688 1.00 0.00 C ATOM 417 CG ARG A 30 -10.167 -3.154 -1.929 1.00 0.00 C ATOM 418 CD ARG A 30 -10.983 -3.737 -3.084 1.00 0.00 C ATOM 419 NE ARG A 30 -10.107 -3.917 -4.277 1.00 0.00 N ATOM 420 CZ ARG A 30 -10.371 -4.856 -5.145 1.00 0.00 C ATOM 421 NH1 ARG A 30 -9.966 -6.080 -4.925 1.00 0.00 N ATOM 422 NH2 ARG A 30 -11.043 -4.571 -6.230 1.00 0.00 N ATOM 0 H ARG A 30 -10.681 -3.766 2.387 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.341 -3.454 0.548 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.635 -3.950 -0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.772 -2.223 -0.820 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.774 -2.175 -2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.310 -3.793 -1.716 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.415 -4.694 -2.790 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.813 -3.074 -3.327 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.302 -3.307 -4.415 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.445 -6.300 -4.076 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.171 -6.815 -5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.360 -3.616 -6.397 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.250 -5.304 -6.909 1.00 0.00 H new ATOM 436 N LEU A 31 -9.519 -0.731 1.713 1.00 0.00 N ATOM 437 CA LEU A 31 -9.026 0.679 1.787 1.00 0.00 C ATOM 438 C LEU A 31 -7.634 0.738 2.440 1.00 0.00 C ATOM 439 O LEU A 31 -6.987 1.771 2.421 1.00 0.00 O ATOM 440 CB LEU A 31 -10.011 1.515 2.612 1.00 0.00 C ATOM 441 CG LEU A 31 -11.310 1.710 1.824 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.400 2.239 2.758 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.077 2.716 0.692 1.00 0.00 C ATOM 0 H LEU A 31 -9.713 -1.166 2.615 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.951 1.077 0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.220 1.018 3.559 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.570 2.483 2.851 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.624 0.755 1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.324 2.378 2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.568 1.524 3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.085 3.193 3.181 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.002 2.854 0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.762 3.671 1.113 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.301 2.340 0.025 1.00 0.00 H new ATOM 455 N ARG A 32 -7.163 -0.349 3.014 1.00 0.00 N ATOM 456 CA ARG A 32 -5.813 -0.337 3.657 1.00 0.00 C ATOM 457 C ARG A 32 -4.756 -0.756 2.631 1.00 0.00 C ATOM 458 O ARG A 32 -5.007 -1.581 1.768 1.00 0.00 O ATOM 459 CB ARG A 32 -5.796 -1.310 4.840 1.00 0.00 C ATOM 460 CG ARG A 32 -4.576 -1.025 5.724 1.00 0.00 C ATOM 461 CD ARG A 32 -5.034 -0.537 7.102 1.00 0.00 C ATOM 462 NE ARG A 32 -5.870 -1.588 7.752 1.00 0.00 N ATOM 463 CZ ARG A 32 -5.338 -2.402 8.626 1.00 0.00 C ATOM 464 NH1 ARG A 32 -4.539 -3.356 8.224 1.00 0.00 N ATOM 465 NH2 ARG A 32 -5.610 -2.261 9.898 1.00 0.00 N ATOM 0 H ARG A 32 -7.657 -1.240 3.063 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.592 0.668 4.016 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.712 -1.206 5.422 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.763 -2.338 4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.974 -1.927 5.830 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.943 -0.272 5.254 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.169 -0.310 7.725 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.605 0.386 7.001 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.858 -1.672 7.514 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.332 -3.464 7.231 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.122 -3.993 8.903 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.236 -1.517 10.206 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.196 -2.895 10.581 1.00 0.00 H new ATOM 479 N CYS A 33 -3.574 -0.193 2.721 1.00 0.00 N ATOM 480 CA CYS A 33 -2.489 -0.548 1.757 1.00 0.00 C ATOM 481 C CYS A 33 -1.614 -1.658 2.349 1.00 0.00 C ATOM 482 O CYS A 33 -0.796 -1.420 3.223 1.00 0.00 O ATOM 483 CB CYS A 33 -1.628 0.687 1.475 1.00 0.00 C ATOM 484 SG CYS A 33 -2.271 1.543 0.020 1.00 0.00 S ATOM 0 H CYS A 33 -3.315 0.499 3.424 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.936 -0.899 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.636 1.354 2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.592 0.392 1.309 1.00 0.00 H new ATOM 489 N THR A 34 -1.777 -2.869 1.873 1.00 0.00 N ATOM 490 CA THR A 34 -0.958 -4.003 2.391 1.00 0.00 C ATOM 491 C THR A 34 0.326 -4.118 1.555 1.00 0.00 C ATOM 492 O THR A 34 0.290 -4.464 0.386 1.00 0.00 O ATOM 493 CB THR A 34 -1.767 -5.304 2.300 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.929 -5.197 3.117 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.910 -6.479 2.782 1.00 0.00 C ATOM 0 H THR A 34 -2.446 -3.119 1.145 1.00 0.00 H new ATOM 0 HA THR A 34 -0.694 -3.825 3.434 1.00 0.00 H new ATOM 0 HB THR A 34 -2.063 -5.474 1.265 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.727 -5.171 2.549 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.487 -7.401 2.716 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.021 -6.562 2.157 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.611 -6.311 3.817 1.00 0.00 H new ATOM 503 N CYS A 35 1.458 -3.820 2.150 1.00 0.00 N ATOM 504 CA CYS A 35 2.755 -3.897 1.405 1.00 0.00 C ATOM 505 C CYS A 35 3.503 -5.178 1.794 1.00 0.00 C ATOM 506 O CYS A 35 3.302 -5.727 2.861 1.00 0.00 O ATOM 507 CB CYS A 35 3.623 -2.679 1.748 1.00 0.00 C ATOM 508 SG CYS A 35 2.574 -1.224 1.993 1.00 0.00 S ATOM 0 H CYS A 35 1.539 -3.526 3.123 1.00 0.00 H new ATOM 0 HA CYS A 35 2.549 -3.908 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.202 -2.877 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.337 -2.493 0.946 1.00 0.00 H new ATOM 513 N TYR A 36 4.372 -5.650 0.931 1.00 0.00 N ATOM 514 CA TYR A 36 5.147 -6.897 1.233 1.00 0.00 C ATOM 515 C TYR A 36 6.653 -6.596 1.224 1.00 0.00 C ATOM 516 O TYR A 36 7.107 -5.663 0.584 1.00 0.00 O ATOM 517 CB TYR A 36 4.832 -7.987 0.192 1.00 0.00 C ATOM 518 CG TYR A 36 4.584 -7.370 -1.168 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.659 -7.116 -2.030 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.278 -7.054 -1.567 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.427 -6.546 -3.287 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.048 -6.485 -2.824 1.00 0.00 C ATOM 523 CZ TYR A 36 4.122 -6.230 -3.685 1.00 0.00 C ATOM 524 OH TYR A 36 3.895 -5.668 -4.924 1.00 0.00 O ATOM 0 H TYR A 36 4.579 -5.224 0.028 1.00 0.00 H new ATOM 0 HA TYR A 36 4.857 -7.255 2.221 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.662 -8.691 0.132 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.955 -8.554 0.505 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.666 -7.360 -1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.449 -7.250 -0.903 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.256 -6.350 -3.951 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.041 -6.242 -3.130 1.00 0.00 H new ATOM 0 HH TYR A 36 2.935 -5.513 -5.042 1.00 0.00 H new ATOM 534 N ARG A 37 7.427 -7.384 1.937 1.00 0.00 N ATOM 535 CA ARG A 37 8.906 -7.163 1.992 1.00 0.00 C ATOM 536 C ARG A 37 9.543 -7.470 0.632 1.00 0.00 C ATOM 537 O ARG A 37 9.077 -8.316 -0.113 1.00 0.00 O ATOM 538 CB ARG A 37 9.521 -8.077 3.054 1.00 0.00 C ATOM 539 CG ARG A 37 9.308 -7.464 4.438 1.00 0.00 C ATOM 540 CD ARG A 37 8.591 -8.470 5.342 1.00 0.00 C ATOM 541 NE ARG A 37 8.107 -7.777 6.571 1.00 0.00 N ATOM 542 CZ ARG A 37 8.906 -7.619 7.592 1.00 0.00 C ATOM 543 NH1 ARG A 37 9.145 -8.623 8.395 1.00 0.00 N ATOM 544 NH2 ARG A 37 9.464 -6.457 7.807 1.00 0.00 N ATOM 0 H ARG A 37 7.092 -8.176 2.486 1.00 0.00 H new ATOM 0 HA ARG A 37 9.095 -6.120 2.246 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.064 -9.065 3.008 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.586 -8.209 2.863 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.267 -7.187 4.875 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.719 -6.550 4.355 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.752 -8.919 4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.268 -9.280 5.611 1.00 0.00 H new ATOM 0 HE ARG A 37 7.150 -7.426 6.614 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.708 -9.528 8.224 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.769 -8.501 9.193 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.275 -5.676 7.178 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.088 -6.331 8.604 1.00 0.00 H new ATOM 558 N CYS A 38 10.616 -6.786 0.315 1.00 0.00 N ATOM 559 CA CYS A 38 11.314 -7.018 -0.987 1.00 0.00 C ATOM 560 C CYS A 38 12.415 -8.067 -0.797 1.00 0.00 C ATOM 561 O CYS A 38 13.215 -7.976 0.118 1.00 0.00 O ATOM 562 CB CYS A 38 11.939 -5.708 -1.473 1.00 0.00 C ATOM 563 SG CYS A 38 12.066 -5.733 -3.279 1.00 0.00 S ATOM 0 H CYS A 38 11.040 -6.072 0.907 1.00 0.00 H new ATOM 0 HA CYS A 38 10.595 -7.374 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.331 -4.862 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.926 -5.577 -1.030 1.00 0.00 H new ATOM 568 N GLY A 39 12.459 -9.057 -1.657 1.00 0.00 N ATOM 569 CA GLY A 39 13.503 -10.120 -1.542 1.00 0.00 C ATOM 570 C GLY A 39 14.724 -9.732 -2.381 1.00 0.00 C ATOM 571 O GLY A 39 14.804 -10.177 -3.515 1.00 0.00 O ATOM 572 OXT GLY A 39 15.557 -8.997 -1.877 1.00 0.00 O ATOM 0 H GLY A 39 11.812 -9.173 -2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.792 -10.249 -0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.103 -11.075 -1.883 1.00 0.00 H new TER 576 GLY A 39