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: A 11 SER OG : rot 180:sc=-0.000481 USER MOD Set 1.2: A 14 THR OG1 : rot 7:sc= -0.475 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -2.25 K(o=-2.2,f=-6.7!) USER MOD Single : A 13 ASN : amide:sc= -0.506 X(o=-0.51,f=-0.09) USER MOD Single : A 15 GLN : amide:sc= -0.618 K(o=-0.62,f=-3.2) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.47 K(o=-2.5,f=-3.4!) USER MOD Single : A 28 ASN : amide:sc= -0.182 K(o=-0.18,f=-14!) USER MOD Single : A 30 ASN : amide:sc= -0.0314 K(o=-0.031,f=-2!) USER MOD Single : A 32 HIS : no HD1:sc= -0.158 X(o=-0.16,f=-0.074) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.314 -14.284 3.450 1.00 0.00 N ATOM 2 CA GLY A 1 -2.925 -14.214 3.986 1.00 0.00 C ATOM 3 C GLY A 1 -2.605 -12.864 4.592 1.00 0.00 C ATOM 4 O GLY A 1 -3.413 -12.298 5.329 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.483 -15.227 3.046 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.992 -14.110 4.219 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.437 -13.564 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.791 -14.989 4.741 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.218 -14.425 3.184 1.00 0.00 H new ATOM 10 N SER A 2 -1.421 -12.343 4.282 1.00 0.00 N ATOM 11 CA SER A 2 -0.992 -11.049 4.800 1.00 0.00 C ATOM 12 C SER A 2 -0.739 -10.065 3.663 1.00 0.00 C ATOM 13 O SER A 2 0.235 -10.196 2.922 1.00 0.00 O ATOM 14 CB SER A 2 0.273 -11.208 5.645 1.00 0.00 C ATOM 15 OG SER A 2 0.137 -12.270 6.573 1.00 0.00 O ATOM 0 H SER A 2 -0.741 -12.799 3.673 1.00 0.00 H new ATOM 0 HA SER A 2 -1.791 -10.653 5.427 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.127 -11.397 4.995 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.477 -10.279 6.178 1.00 0.00 H new ATOM 0 HG SER A 2 0.960 -12.352 7.099 1.00 0.00 H new ATOM 21 N CYS A 3 -1.619 -9.077 3.534 1.00 0.00 N ATOM 22 CA CYS A 3 -1.487 -8.069 2.490 1.00 0.00 C ATOM 23 C CYS A 3 -2.124 -6.754 2.922 1.00 0.00 C ATOM 24 O CYS A 3 -2.844 -6.697 3.919 1.00 0.00 O ATOM 25 CB CYS A 3 -2.129 -8.558 1.188 1.00 0.00 C ATOM 26 SG CYS A 3 -3.907 -8.946 1.326 1.00 0.00 S ATOM 0 H CYS A 3 -2.430 -8.954 4.140 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.424 -7.900 2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.994 -7.795 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.600 -9.448 0.848 1.00 0.00 H new ATOM 31 N VAL A 4 -1.853 -5.700 2.164 1.00 0.00 N ATOM 32 CA VAL A 4 -2.393 -4.384 2.456 1.00 0.00 C ATOM 33 C VAL A 4 -3.732 -4.178 1.740 1.00 0.00 C ATOM 34 O VAL A 4 -3.837 -4.433 0.545 1.00 0.00 O ATOM 35 CB VAL A 4 -1.401 -3.292 2.015 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.963 -1.900 2.265 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.073 -3.474 2.726 1.00 0.00 C ATOM 0 H VAL A 4 -1.257 -5.734 1.337 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.553 -4.313 3.532 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.240 -3.392 0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.239 -1.152 1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.888 -1.775 1.703 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.165 -1.775 3.329 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.620 -2.696 2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.225 -3.405 3.803 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.340 -4.452 2.480 1.00 0.00 H new ATOM 47 N PRO A 5 -4.777 -3.702 2.444 1.00 0.00 N ATOM 48 CA PRO A 5 -6.082 -3.474 1.823 1.00 0.00 C ATOM 49 C PRO A 5 -6.031 -2.347 0.795 1.00 0.00 C ATOM 50 O PRO A 5 -5.419 -1.298 1.030 1.00 0.00 O ATOM 51 CB PRO A 5 -6.998 -3.089 2.995 1.00 0.00 C ATOM 52 CG PRO A 5 -6.235 -3.435 4.232 1.00 0.00 C ATOM 53 CD PRO A 5 -4.782 -3.339 3.869 1.00 0.00 C ATOM 0 HA PRO A 5 -6.429 -4.353 1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.242 -2.027 2.969 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.941 -3.634 2.951 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.479 -2.750 5.044 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.485 -4.439 4.575 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.390 -2.335 4.032 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.171 -4.020 4.462 1.00 0.00 H new ATOM 61 N VAL A 6 -6.684 -2.555 -0.344 1.00 0.00 N ATOM 62 CA VAL A 6 -6.712 -1.551 -1.389 1.00 0.00 C ATOM 63 C VAL A 6 -7.299 -0.259 -0.851 1.00 0.00 C ATOM 64 O VAL A 6 -8.113 -0.274 0.071 1.00 0.00 O ATOM 65 CB VAL A 6 -7.510 -2.040 -2.613 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.574 -0.969 -3.691 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.883 -3.306 -3.161 1.00 0.00 C ATOM 0 H VAL A 6 -7.198 -3.409 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.688 -1.367 -1.714 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.531 -2.254 -2.296 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.143 -1.343 -4.542 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.061 -0.079 -3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.564 -0.716 -4.013 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.451 -3.648 -4.026 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.854 -3.103 -3.459 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.892 -4.079 -2.392 1.00 0.00 H new ATOM 77 N ASP A 7 -6.845 0.854 -1.408 1.00 0.00 N ATOM 78 CA ASP A 7 -7.275 2.170 -0.976 1.00 0.00 C ATOM 79 C ASP A 7 -6.649 2.529 0.374 1.00 0.00 C ATOM 80 O ASP A 7 -6.967 3.572 0.946 1.00 0.00 O ATOM 81 CB ASP A 7 -8.800 2.253 -0.900 1.00 0.00 C ATOM 82 CG ASP A 7 -9.471 1.753 -2.163 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.298 2.394 -3.221 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.169 0.720 -2.095 1.00 0.00 O ATOM 0 H ASP A 7 -6.169 0.867 -2.171 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.934 2.893 -1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.151 1.668 -0.050 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.096 3.286 -0.720 1.00 0.00 H new ATOM 89 N GLN A 8 -5.742 1.676 0.883 1.00 0.00 N ATOM 90 CA GLN A 8 -5.084 1.946 2.149 1.00 0.00 C ATOM 91 C GLN A 8 -3.585 2.140 1.938 1.00 0.00 C ATOM 92 O GLN A 8 -3.022 1.642 0.962 1.00 0.00 O ATOM 93 CB GLN A 8 -5.330 0.813 3.146 1.00 0.00 C ATOM 94 CG GLN A 8 -6.793 0.430 3.285 1.00 0.00 C ATOM 95 CD GLN A 8 -7.654 1.586 3.758 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.644 2.665 3.167 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.405 1.363 4.830 1.00 0.00 N ATOM 0 H GLN A 8 -5.458 0.806 0.433 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.506 2.863 2.560 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.762 -0.063 2.834 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.947 1.110 4.122 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.165 0.074 2.324 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.883 -0.398 3.989 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.382 0.452 5.289 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.005 2.102 5.195 1.00 0.00 H new ATOM 106 N PRO A 9 -2.910 2.876 2.841 1.00 0.00 N ATOM 107 CA PRO A 9 -1.475 3.131 2.719 1.00 0.00 C ATOM 108 C PRO A 9 -0.630 1.875 2.860 1.00 0.00 C ATOM 109 O PRO A 9 -0.916 0.999 3.678 1.00 0.00 O ATOM 110 CB PRO A 9 -1.170 4.100 3.861 1.00 0.00 C ATOM 111 CG PRO A 9 -2.287 3.929 4.833 1.00 0.00 C ATOM 112 CD PRO A 9 -3.491 3.525 4.032 1.00 0.00 C ATOM 0 HA PRO A 9 -1.233 3.523 1.731 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.209 3.873 4.323 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.116 5.127 3.501 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.042 3.169 5.575 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.475 4.856 5.375 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.133 2.842 4.589 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.101 4.387 3.762 1.00 0.00 H new ATOM 120 N CYS A 10 0.422 1.810 2.058 1.00 0.00 N ATOM 121 CA CYS A 10 1.341 0.681 2.080 1.00 0.00 C ATOM 122 C CYS A 10 2.779 1.165 2.207 1.00 0.00 C ATOM 123 O CYS A 10 3.036 2.366 2.303 1.00 0.00 O ATOM 124 CB CYS A 10 1.186 -0.166 0.814 1.00 0.00 C ATOM 125 SG CYS A 10 1.045 0.802 -0.724 1.00 0.00 S ATOM 0 H CYS A 10 0.662 2.532 1.379 1.00 0.00 H new ATOM 0 HA CYS A 10 1.099 0.065 2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.043 -0.835 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.301 -0.793 0.917 1.00 0.00 H new ATOM 130 N SER A 11 3.711 0.223 2.208 1.00 0.00 N ATOM 131 CA SER A 11 5.126 0.547 2.324 1.00 0.00 C ATOM 132 C SER A 11 5.965 -0.345 1.413 1.00 0.00 C ATOM 133 O SER A 11 5.736 -1.551 1.327 1.00 0.00 O ATOM 134 CB SER A 11 5.587 0.393 3.773 1.00 0.00 C ATOM 135 OG SER A 11 4.517 0.610 4.675 1.00 0.00 O ATOM 0 H SER A 11 3.512 -0.774 2.130 1.00 0.00 H new ATOM 0 HA SER A 11 5.263 1.583 2.014 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.996 -0.606 3.923 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.390 1.101 3.979 1.00 0.00 H new ATOM 0 HG SER A 11 4.838 0.504 5.595 1.00 0.00 H new ATOM 141 N LEU A 12 6.938 0.258 0.738 1.00 0.00 N ATOM 142 CA LEU A 12 7.816 -0.480 -0.166 1.00 0.00 C ATOM 143 C LEU A 12 8.528 -1.628 0.551 1.00 0.00 C ATOM 144 O LEU A 12 8.979 -2.579 -0.086 1.00 0.00 O ATOM 145 CB LEU A 12 8.848 0.463 -0.793 1.00 0.00 C ATOM 146 CG LEU A 12 9.659 1.298 0.202 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.674 0.429 0.927 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.350 2.449 -0.515 1.00 0.00 C ATOM 0 H LEU A 12 7.139 1.256 0.799 1.00 0.00 H new ATOM 0 HA LEU A 12 7.193 -0.908 -0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.539 -0.128 -1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.332 1.139 -1.474 1.00 0.00 H new ATOM 0 HG LEU A 12 8.977 1.713 0.944 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.240 1.040 1.630 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.155 -0.361 1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.355 -0.016 0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.923 3.034 0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.021 2.053 -1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.601 3.086 -0.987 1.00 0.00 H new ATOM 160 N ASN A 13 8.627 -1.537 1.876 1.00 0.00 N ATOM 161 CA ASN A 13 9.284 -2.573 2.663 1.00 0.00 C ATOM 162 C ASN A 13 8.274 -3.486 3.362 1.00 0.00 C ATOM 163 O ASN A 13 8.658 -4.471 3.993 1.00 0.00 O ATOM 164 CB ASN A 13 10.211 -1.937 3.702 1.00 0.00 C ATOM 165 CG ASN A 13 9.480 -0.971 4.614 1.00 0.00 C ATOM 166 OD1 ASN A 13 9.545 0.244 4.429 1.00 0.00 O ATOM 167 ND2 ASN A 13 8.779 -1.507 5.606 1.00 0.00 N ATOM 0 H ASN A 13 8.261 -0.758 2.424 1.00 0.00 H new ATOM 0 HA ASN A 13 9.868 -3.185 1.975 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.672 -2.721 4.302 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.018 -1.411 3.192 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.267 -0.906 6.251 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.753 -2.520 5.723 1.00 0.00 H new ATOM 174 N THR A 14 6.983 -3.166 3.254 1.00 0.00 N ATOM 175 CA THR A 14 5.949 -3.970 3.880 1.00 0.00 C ATOM 176 C THR A 14 5.381 -4.985 2.895 1.00 0.00 C ATOM 177 O THR A 14 5.826 -5.073 1.751 1.00 0.00 O ATOM 178 CB THR A 14 4.829 -3.071 4.411 1.00 0.00 C ATOM 179 OG1 THR A 14 4.409 -2.153 3.417 1.00 0.00 O ATOM 180 CG2 THR A 14 5.230 -2.273 5.633 1.00 0.00 C ATOM 0 H THR A 14 6.636 -2.357 2.739 1.00 0.00 H new ATOM 0 HA THR A 14 6.396 -4.512 4.713 1.00 0.00 H new ATOM 0 HB THR A 14 4.022 -3.749 4.689 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.845 -2.370 2.567 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.391 -1.658 5.957 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.512 -2.954 6.436 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.076 -1.632 5.387 1.00 0.00 H new ATOM 188 N GLN A 15 4.398 -5.749 3.351 1.00 0.00 N ATOM 189 CA GLN A 15 3.762 -6.761 2.520 1.00 0.00 C ATOM 190 C GLN A 15 3.022 -6.119 1.345 1.00 0.00 C ATOM 191 O GLN A 15 2.625 -4.956 1.419 1.00 0.00 O ATOM 192 CB GLN A 15 2.790 -7.589 3.361 1.00 0.00 C ATOM 193 CG GLN A 15 3.412 -8.154 4.628 1.00 0.00 C ATOM 194 CD GLN A 15 4.643 -8.994 4.349 1.00 0.00 C ATOM 195 OE1 GLN A 15 5.664 -8.486 3.886 1.00 0.00 O ATOM 196 NE2 GLN A 15 4.552 -10.289 4.629 1.00 0.00 N ATOM 0 H GLN A 15 4.022 -5.686 4.297 1.00 0.00 H new ATOM 0 HA GLN A 15 4.538 -7.413 2.119 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.936 -6.968 3.631 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.408 -8.411 2.756 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.680 -7.334 5.294 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.673 -8.761 5.151 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.686 -10.668 5.012 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.348 -10.904 4.461 1.00 0.00 H new ATOM 205 N PRO A 16 2.820 -6.865 0.239 1.00 0.00 N ATOM 206 CA PRO A 16 2.118 -6.344 -0.940 1.00 0.00 C ATOM 207 C PRO A 16 0.673 -5.978 -0.628 1.00 0.00 C ATOM 208 O PRO A 16 0.226 -6.100 0.512 1.00 0.00 O ATOM 209 CB PRO A 16 2.175 -7.501 -1.945 1.00 0.00 C ATOM 210 CG PRO A 16 2.419 -8.718 -1.120 1.00 0.00 C ATOM 211 CD PRO A 16 3.249 -8.264 0.047 1.00 0.00 C ATOM 0 HA PRO A 16 2.575 -5.427 -1.312 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.243 -7.584 -2.504 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.972 -7.352 -2.674 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.480 -9.157 -0.784 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.940 -9.483 -1.696 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.061 -8.868 0.934 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.316 -8.333 -0.166 1.00 0.00 H new ATOM 219 N CYS A 17 -0.055 -5.528 -1.644 1.00 0.00 N ATOM 220 CA CYS A 17 -1.451 -5.145 -1.468 1.00 0.00 C ATOM 221 C CYS A 17 -2.375 -6.346 -1.635 1.00 0.00 C ATOM 222 O CYS A 17 -1.932 -7.453 -1.939 1.00 0.00 O ATOM 223 CB CYS A 17 -1.836 -4.047 -2.460 1.00 0.00 C ATOM 224 SG CYS A 17 -0.775 -2.568 -2.389 1.00 0.00 S ATOM 0 H CYS A 17 0.297 -5.420 -2.595 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.566 -4.762 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.801 -4.457 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.868 -3.749 -2.272 1.00 0.00 H new ATOM 229 N CYS A 18 -3.662 -6.109 -1.426 1.00 0.00 N ATOM 230 CA CYS A 18 -4.673 -7.151 -1.538 1.00 0.00 C ATOM 231 C CYS A 18 -5.451 -7.007 -2.840 1.00 0.00 C ATOM 232 O CYS A 18 -5.368 -5.982 -3.515 1.00 0.00 O ATOM 233 CB CYS A 18 -5.632 -7.080 -0.347 1.00 0.00 C ATOM 234 SG CYS A 18 -4.811 -7.129 1.280 1.00 0.00 S ATOM 0 H CYS A 18 -4.034 -5.193 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.172 -8.119 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.215 -6.162 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.335 -7.910 -0.411 1.00 0.00 H new ATOM 239 N ASP A 19 -6.210 -8.042 -3.189 1.00 0.00 N ATOM 240 CA ASP A 19 -7.007 -8.031 -4.415 1.00 0.00 C ATOM 241 C ASP A 19 -6.138 -7.730 -5.635 1.00 0.00 C ATOM 242 O ASP A 19 -6.601 -7.138 -6.609 1.00 0.00 O ATOM 243 CB ASP A 19 -8.130 -6.998 -4.308 1.00 0.00 C ATOM 244 CG ASP A 19 -9.278 -7.479 -3.441 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.027 -8.282 -2.517 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.425 -7.053 -3.685 1.00 0.00 O ATOM 0 H ASP A 19 -6.291 -8.899 -2.642 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.442 -9.022 -4.541 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.730 -6.072 -3.895 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.504 -6.767 -5.306 1.00 0.00 H new ATOM 251 N ASP A 20 -4.874 -8.138 -5.567 1.00 0.00 N ATOM 252 CA ASP A 20 -3.932 -7.914 -6.658 1.00 0.00 C ATOM 253 C ASP A 20 -3.678 -6.424 -6.863 1.00 0.00 C ATOM 254 O ASP A 20 -3.515 -5.961 -7.993 1.00 0.00 O ATOM 255 CB ASP A 20 -4.449 -8.542 -7.955 1.00 0.00 C ATOM 256 CG ASP A 20 -3.331 -9.097 -8.815 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.377 -8.345 -9.109 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.407 -10.284 -9.195 1.00 0.00 O ATOM 0 H ASP A 20 -4.478 -8.627 -4.764 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.989 -8.391 -6.388 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.149 -9.342 -7.714 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.003 -7.794 -8.522 1.00 0.00 H new ATOM 263 N ALA A 21 -3.637 -5.678 -5.765 1.00 0.00 N ATOM 264 CA ALA A 21 -3.394 -4.242 -5.826 1.00 0.00 C ATOM 265 C ALA A 21 -1.906 -3.950 -5.973 1.00 0.00 C ATOM 266 O ALA A 21 -1.079 -4.862 -5.960 1.00 0.00 O ATOM 267 CB ALA A 21 -3.944 -3.549 -4.586 1.00 0.00 C ATOM 0 H ALA A 21 -3.769 -6.044 -4.822 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.912 -3.852 -6.702 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.752 -2.478 -4.652 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.018 -3.721 -4.519 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.456 -3.951 -3.698 1.00 0.00 H new ATOM 273 N THR A 22 -1.573 -2.673 -6.111 1.00 0.00 N ATOM 274 CA THR A 22 -0.187 -2.257 -6.257 1.00 0.00 C ATOM 275 C THR A 22 0.096 -1.021 -5.410 1.00 0.00 C ATOM 276 O THR A 22 -0.734 -0.115 -5.320 1.00 0.00 O ATOM 277 CB THR A 22 0.124 -1.969 -7.725 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.144 -3.107 -8.527 1.00 0.00 O ATOM 279 CG2 THR A 22 1.561 -1.568 -7.963 1.00 0.00 C ATOM 0 H THR A 22 -2.247 -1.907 -6.125 1.00 0.00 H new ATOM 0 HA THR A 22 0.454 -3.068 -5.910 1.00 0.00 H new ATOM 0 HB THR A 22 -0.520 -1.133 -7.999 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.060 -2.903 -9.464 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.715 -1.378 -9.025 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.785 -0.664 -7.396 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.222 -2.372 -7.639 1.00 0.00 H new ATOM 287 N CYS A 23 1.273 -0.989 -4.796 1.00 0.00 N ATOM 288 CA CYS A 23 1.669 0.138 -3.963 1.00 0.00 C ATOM 289 C CYS A 23 2.168 1.280 -4.845 1.00 0.00 C ATOM 290 O CYS A 23 3.201 1.160 -5.504 1.00 0.00 O ATOM 291 CB CYS A 23 2.758 -0.298 -2.979 1.00 0.00 C ATOM 292 SG CYS A 23 2.918 0.768 -1.509 1.00 0.00 S ATOM 0 H CYS A 23 1.969 -1.731 -4.860 1.00 0.00 H new ATOM 0 HA CYS A 23 0.808 0.487 -3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.549 -1.317 -2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.714 -0.321 -3.502 1.00 0.00 H new ATOM 297 N THR A 24 1.414 2.377 -4.877 1.00 0.00 N ATOM 298 CA THR A 24 1.763 3.523 -5.704 1.00 0.00 C ATOM 299 C THR A 24 1.917 4.797 -4.876 1.00 0.00 C ATOM 300 O THR A 24 1.350 4.930 -3.791 1.00 0.00 O ATOM 301 CB THR A 24 0.694 3.729 -6.786 1.00 0.00 C ATOM 302 OG1 THR A 24 0.713 2.663 -7.717 1.00 0.00 O ATOM 303 CG2 THR A 24 0.848 5.021 -7.567 1.00 0.00 C ATOM 0 H THR A 24 0.556 2.493 -4.337 1.00 0.00 H new ATOM 0 HA THR A 24 2.726 3.314 -6.171 1.00 0.00 H new ATOM 0 HB THR A 24 -0.250 3.771 -6.242 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.024 2.811 -8.398 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.055 5.093 -8.312 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.783 5.869 -6.885 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.817 5.031 -8.066 1.00 0.00 H new ATOM 311 N GLN A 25 2.677 5.734 -5.429 1.00 0.00 N ATOM 312 CA GLN A 25 2.915 7.019 -4.798 1.00 0.00 C ATOM 313 C GLN A 25 1.673 7.905 -4.916 1.00 0.00 C ATOM 314 O GLN A 25 1.128 8.086 -6.004 1.00 0.00 O ATOM 315 CB GLN A 25 4.119 7.699 -5.456 1.00 0.00 C ATOM 316 CG GLN A 25 4.366 9.112 -4.963 1.00 0.00 C ATOM 317 CD GLN A 25 5.764 9.608 -5.279 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.730 9.249 -4.606 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.878 10.439 -6.309 1.00 0.00 N ATOM 0 H GLN A 25 3.145 5.621 -6.328 1.00 0.00 H new ATOM 0 HA GLN A 25 3.128 6.864 -3.740 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.010 7.098 -5.272 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.967 7.721 -6.535 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.636 9.783 -5.416 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.207 9.149 -3.885 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.050 10.710 -6.840 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.793 10.806 -6.569 1.00 0.00 H new ATOM 328 N GLU A 26 1.239 8.453 -3.789 1.00 0.00 N ATOM 329 CA GLU A 26 0.069 9.322 -3.758 1.00 0.00 C ATOM 330 C GLU A 26 0.229 10.408 -2.699 1.00 0.00 C ATOM 331 O GLU A 26 1.249 10.476 -2.015 1.00 0.00 O ATOM 332 CB GLU A 26 -1.194 8.504 -3.481 1.00 0.00 C ATOM 333 CG GLU A 26 -1.374 7.325 -4.422 1.00 0.00 C ATOM 334 CD GLU A 26 -2.667 6.573 -4.176 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.607 7.177 -3.617 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.740 5.381 -4.541 1.00 0.00 O ATOM 0 H GLU A 26 1.681 8.311 -2.881 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.025 9.800 -4.733 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.162 8.137 -2.455 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.064 9.156 -3.559 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.356 7.681 -5.452 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.533 6.641 -4.306 1.00 0.00 H new ATOM 343 N ARG A 27 -0.787 11.255 -2.570 1.00 0.00 N ATOM 344 CA ARG A 27 -0.759 12.339 -1.597 1.00 0.00 C ATOM 345 C ARG A 27 -1.667 12.028 -0.410 1.00 0.00 C ATOM 346 O ARG A 27 -2.704 11.384 -0.563 1.00 0.00 O ATOM 347 CB ARG A 27 -1.195 13.647 -2.257 1.00 0.00 C ATOM 348 CG ARG A 27 -0.402 13.990 -3.510 1.00 0.00 C ATOM 349 CD ARG A 27 -0.093 15.479 -3.597 1.00 0.00 C ATOM 350 NE ARG A 27 -0.787 16.118 -4.714 1.00 0.00 N ATOM 351 CZ ARG A 27 -2.061 16.513 -4.676 1.00 0.00 C ATOM 352 NH1 ARG A 27 -2.791 16.339 -3.579 1.00 0.00 N ATOM 353 NH2 ARG A 27 -2.607 17.085 -5.740 1.00 0.00 N ATOM 0 H ARG A 27 -1.640 11.211 -3.128 1.00 0.00 H new ATOM 0 HA ARG A 27 0.262 12.444 -1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.252 13.580 -2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.092 14.459 -1.538 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.530 13.425 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.966 13.684 -4.391 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.382 15.964 -2.665 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.982 15.620 -3.710 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.265 16.271 -5.576 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.378 15.900 -2.756 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.764 16.644 -3.560 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.053 17.222 -6.586 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.581 17.388 -5.713 1.00 0.00 H new ATOM 367 N ASN A 28 -1.270 12.490 0.772 1.00 0.00 N ATOM 368 CA ASN A 28 -2.053 12.260 1.981 1.00 0.00 C ATOM 369 C ASN A 28 -2.872 13.496 2.343 1.00 0.00 C ATOM 370 O ASN A 28 -2.894 14.478 1.600 1.00 0.00 O ATOM 371 CB ASN A 28 -1.136 11.877 3.146 1.00 0.00 C ATOM 372 CG ASN A 28 -0.149 12.974 3.493 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.052 13.982 2.795 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.592 12.782 4.579 1.00 0.00 N ATOM 0 H ASN A 28 -0.413 13.024 0.918 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.740 11.437 1.787 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.743 11.649 4.022 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.590 10.969 2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.274 13.486 4.862 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.479 11.931 5.130 1.00 0.00 H new ATOM 381 N GLU A 29 -3.548 13.437 3.486 1.00 0.00 N ATOM 382 CA GLU A 29 -4.375 14.544 3.946 1.00 0.00 C ATOM 383 C GLU A 29 -3.554 15.820 4.110 1.00 0.00 C ATOM 384 O GLU A 29 -4.073 16.926 3.953 1.00 0.00 O ATOM 385 CB GLU A 29 -5.043 14.180 5.273 1.00 0.00 C ATOM 386 CG GLU A 29 -4.059 13.965 6.410 1.00 0.00 C ATOM 387 CD GLU A 29 -4.598 13.035 7.480 1.00 0.00 C ATOM 388 OE1 GLU A 29 -5.648 13.358 8.072 1.00 0.00 O ATOM 389 OE2 GLU A 29 -3.969 11.983 7.723 1.00 0.00 O ATOM 0 H GLU A 29 -3.538 12.631 4.111 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.140 14.729 3.192 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.738 14.973 5.550 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.632 13.273 5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.132 13.554 6.010 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.814 14.927 6.860 1.00 0.00 H new ATOM 396 N ASN A 30 -2.275 15.662 4.431 1.00 0.00 N ATOM 397 CA ASN A 30 -1.388 16.805 4.622 1.00 0.00 C ATOM 398 C ASN A 30 -0.861 17.324 3.286 1.00 0.00 C ATOM 399 O ASN A 30 -0.564 18.511 3.145 1.00 0.00 O ATOM 400 CB ASN A 30 -0.218 16.423 5.530 1.00 0.00 C ATOM 401 CG ASN A 30 -0.597 16.437 6.997 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.649 16.953 7.374 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.263 15.869 7.836 1.00 0.00 N ATOM 0 H ASN A 30 -1.829 14.755 4.565 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.964 17.600 5.095 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.139 15.429 5.259 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.608 17.115 5.364 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.062 15.849 8.836 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.124 15.453 7.480 1.00 0.00 H new ATOM 410 N GLY A 31 -0.744 16.429 2.309 1.00 0.00 N ATOM 411 CA GLY A 31 -0.248 16.820 1.000 1.00 0.00 C ATOM 412 C GLY A 31 1.126 16.248 0.683 1.00 0.00 C ATOM 413 O GLY A 31 1.615 16.392 -0.437 1.00 0.00 O ATOM 0 H GLY A 31 -0.983 15.442 2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.955 16.492 0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.203 17.908 0.946 1.00 0.00 H new ATOM 417 N HIS A 32 1.754 15.595 1.662 1.00 0.00 N ATOM 418 CA HIS A 32 3.073 15.007 1.462 1.00 0.00 C ATOM 419 C HIS A 32 2.968 13.698 0.686 1.00 0.00 C ATOM 420 O HIS A 32 1.916 13.058 0.669 1.00 0.00 O ATOM 421 CB HIS A 32 3.756 14.762 2.809 1.00 0.00 C ATOM 422 CG HIS A 32 5.233 14.541 2.699 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.148 15.572 2.660 1.00 0.00 N ATOM 424 CD2 HIS A 32 5.954 13.398 2.621 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.367 15.073 2.561 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.277 13.756 2.537 1.00 0.00 N ATOM 0 H HIS A 32 1.369 15.462 2.597 1.00 0.00 H new ATOM 0 HA HIS A 32 3.674 15.708 0.882 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.572 15.616 3.461 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.301 13.893 3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.562 12.392 2.624 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.282 15.645 2.509 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.063 13.109 2.467 1.00 0.00 H new ATOM 435 N THR A 33 4.062 13.307 0.043 1.00 0.00 N ATOM 436 CA THR A 33 4.086 12.076 -0.736 1.00 0.00 C ATOM 437 C THR A 33 3.971 10.853 0.167 1.00 0.00 C ATOM 438 O THR A 33 4.532 10.819 1.262 1.00 0.00 O ATOM 439 CB THR A 33 5.369 11.989 -1.564 1.00 0.00 C ATOM 440 OG1 THR A 33 5.514 13.132 -2.388 1.00 0.00 O ATOM 441 CG2 THR A 33 5.419 10.768 -2.457 1.00 0.00 C ATOM 0 H THR A 33 4.942 13.823 0.046 1.00 0.00 H new ATOM 0 HA THR A 33 3.228 12.092 -1.408 1.00 0.00 H new ATOM 0 HB THR A 33 6.179 11.923 -0.838 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.341 13.058 -2.908 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.354 10.765 -3.018 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.360 9.867 -1.846 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.579 10.791 -3.152 1.00 0.00 H new ATOM 449 N VAL A 34 3.240 9.853 -0.307 1.00 0.00 N ATOM 450 CA VAL A 34 3.041 8.619 0.442 1.00 0.00 C ATOM 451 C VAL A 34 2.793 7.455 -0.505 1.00 0.00 C ATOM 452 O VAL A 34 2.683 7.643 -1.714 1.00 0.00 O ATOM 453 CB VAL A 34 1.855 8.736 1.419 1.00 0.00 C ATOM 454 CG1 VAL A 34 2.157 9.755 2.507 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.582 9.102 0.673 1.00 0.00 C ATOM 0 H VAL A 34 2.772 9.873 -1.213 1.00 0.00 H new ATOM 0 HA VAL A 34 3.950 8.439 1.016 1.00 0.00 H new ATOM 0 HB VAL A 34 1.703 7.767 1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.308 9.824 3.187 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.042 9.443 3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.338 10.729 2.053 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.244 9.180 1.380 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.719 10.058 0.167 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.358 8.331 -0.064 1.00 0.00 H new ATOM 465 N TYR A 35 2.709 6.255 0.048 1.00 0.00 N ATOM 466 CA TYR A 35 2.473 5.059 -0.758 1.00 0.00 C ATOM 467 C TYR A 35 1.128 4.432 -0.407 1.00 0.00 C ATOM 468 O TYR A 35 0.863 4.126 0.756 1.00 0.00 O ATOM 469 CB TYR A 35 3.600 4.044 -0.551 1.00 0.00 C ATOM 470 CG TYR A 35 4.980 4.661 -0.494 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.519 5.311 -1.597 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.745 4.593 0.665 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.778 5.876 -1.548 1.00 0.00 C ATOM 474 CE2 TYR A 35 7.006 5.156 0.721 1.00 0.00 C ATOM 475 CZ TYR A 35 7.518 5.796 -0.388 1.00 0.00 C ATOM 476 OH TYR A 35 8.773 6.357 -0.335 1.00 0.00 O ATOM 0 H TYR A 35 2.800 6.080 1.049 1.00 0.00 H new ATOM 0 HA TYR A 35 2.455 5.352 -1.808 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.418 3.499 0.375 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.572 3.315 -1.361 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.943 5.376 -2.509 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.348 4.092 1.535 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.181 6.378 -2.415 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.588 5.095 1.629 1.00 0.00 H new ATOM 0 HH TYR A 35 9.158 6.213 0.554 1.00 0.00 H new ATOM 486 N TYR A 36 0.277 4.253 -1.414 1.00 0.00 N ATOM 487 CA TYR A 36 -1.044 3.671 -1.199 1.00 0.00 C ATOM 488 C TYR A 36 -1.276 2.459 -2.098 1.00 0.00 C ATOM 489 O TYR A 36 -0.539 2.230 -3.056 1.00 0.00 O ATOM 490 CB TYR A 36 -2.130 4.721 -1.448 1.00 0.00 C ATOM 491 CG TYR A 36 -2.582 5.434 -0.194 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.697 6.213 0.541 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.892 5.327 0.256 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.104 6.865 1.688 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.307 5.976 1.402 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.410 6.744 2.115 1.00 0.00 C ATOM 497 OH TYR A 36 -3.820 7.392 3.258 1.00 0.00 O ATOM 0 H TYR A 36 0.478 4.501 -2.383 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.095 3.336 -0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.756 5.457 -2.159 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.990 4.239 -1.912 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.674 6.310 0.210 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.597 4.727 -0.299 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.403 7.467 2.248 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.329 5.883 1.738 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.768 7.204 3.418 1.00 0.00 H new ATOM 507 N CYS A 37 -2.306 1.686 -1.773 1.00 0.00 N ATOM 508 CA CYS A 37 -2.646 0.488 -2.539 1.00 0.00 C ATOM 509 C CYS A 37 -3.810 0.757 -3.485 1.00 0.00 C ATOM 510 O CYS A 37 -4.813 1.358 -3.100 1.00 0.00 O ATOM 511 CB CYS A 37 -3.004 -0.661 -1.594 1.00 0.00 C ATOM 512 SG CYS A 37 -1.556 -1.483 -0.859 1.00 0.00 S ATOM 0 H CYS A 37 -2.923 1.867 -0.982 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.775 0.209 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.638 -0.278 -0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.591 -1.399 -2.140 1.00 0.00 H new ATOM 517 N ARG A 38 -3.665 0.310 -4.730 1.00 0.00 N ATOM 518 CA ARG A 38 -4.697 0.502 -5.737 1.00 0.00 C ATOM 519 C ARG A 38 -5.010 -0.809 -6.447 1.00 0.00 C ATOM 520 O ARG A 38 -4.113 -1.490 -6.945 1.00 0.00 O ATOM 521 CB ARG A 38 -4.257 1.553 -6.756 1.00 0.00 C ATOM 522 CG ARG A 38 -3.924 2.898 -6.133 1.00 0.00 C ATOM 523 CD ARG A 38 -5.173 3.599 -5.625 1.00 0.00 C ATOM 524 NE ARG A 38 -5.054 5.055 -5.706 1.00 0.00 N ATOM 525 CZ ARG A 38 -5.941 5.907 -5.194 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.020 5.461 -4.558 1.00 0.00 N ATOM 527 NH2 ARG A 38 -5.749 7.214 -5.317 1.00 0.00 N ATOM 0 H ARG A 38 -2.840 -0.188 -5.063 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.600 0.850 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.383 1.184 -7.293 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.050 1.688 -7.492 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.224 2.756 -5.309 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.425 3.528 -6.869 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.035 3.272 -6.207 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.358 3.307 -4.591 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.241 5.442 -6.185 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.175 4.458 -4.458 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.693 6.122 -4.170 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.924 7.565 -5.803 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.427 7.868 -4.926 1.00 0.00 H new ATOM 541 N ALA A 39 -6.289 -1.156 -6.489 1.00 0.00 N ATOM 542 CA ALA A 39 -6.728 -2.385 -7.137 1.00 0.00 C ATOM 543 C ALA A 39 -6.607 -2.278 -8.653 1.00 0.00 C ATOM 544 O ALA A 39 -7.172 -3.144 -9.353 1.00 0.00 O ATOM 545 CB ALA A 39 -8.161 -2.707 -6.740 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.948 -1.329 -9.128 1.00 0.00 O ATOM 0 H ALA A 39 -7.043 -0.603 -6.081 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.080 -3.196 -6.804 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.477 -3.628 -7.231 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.219 -2.834 -5.659 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.815 -1.890 -7.045 1.00 0.00 H new TER 552 ALA A 39