USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 330 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 27 HIS : no HD1:sc= -0.0208 K(o=1.3,f=0.54) USER MOD Set 1.2: A 28 THR OG1 : rot -160:sc= 0.68 USER MOD Set 1.3: A 33 ASN : amide:sc= 0.672 K(o=1.3,f=0.25) USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.00455 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0103) USER MOD Single : A 7 ASN : amide:sc= 1.09 K(o=1.1,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0275 X(o=-0.027,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 12 THR OG1 : rot -29:sc= 0.774 USER MOD Single : A 13 THR OG1 : rot -120:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 1.16 (180deg=1.15) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.968 14.021 35.608 1.00 0.00 N ATOM 2 CA GLY A 1 25.519 14.270 35.680 1.00 0.00 C ATOM 3 C GLY A 1 24.951 14.670 34.336 1.00 0.00 C ATOM 4 O GLY A 1 25.314 14.100 33.308 1.00 0.00 O ATOM 0 H1 GLY A 1 27.196 13.145 36.121 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.255 13.924 34.613 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.479 14.817 36.039 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.013 13.373 36.036 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.321 15.057 36.407 1.00 0.00 H new ATOM 10 N GLY A 2 24.076 15.673 34.325 1.00 0.00 N ATOM 11 CA GLY A 2 23.474 16.221 33.110 1.00 0.00 C ATOM 12 C GLY A 2 24.480 16.981 32.242 1.00 0.00 C ATOM 13 O GLY A 2 25.397 17.629 32.757 1.00 0.00 O ATOM 0 H GLY A 2 23.759 16.137 35.176 1.00 0.00 H new ATOM 0 HA2 GLY A 2 23.038 15.409 32.527 1.00 0.00 H new ATOM 0 HA3 GLY A 2 22.658 16.890 33.384 1.00 0.00 H new ATOM 17 N CYS A 3 24.324 16.910 30.921 1.00 0.00 N ATOM 18 CA CYS A 3 25.098 17.712 29.971 1.00 0.00 C ATOM 19 C CYS A 3 24.344 17.912 28.643 1.00 0.00 C ATOM 20 O CYS A 3 23.521 17.081 28.253 1.00 0.00 O ATOM 21 CB CYS A 3 26.478 17.074 29.755 1.00 0.00 C ATOM 22 SG CYS A 3 26.499 15.469 28.905 1.00 0.00 S ATOM 0 H CYS A 3 23.650 16.288 30.474 1.00 0.00 H new ATOM 0 HA CYS A 3 25.241 18.707 30.394 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.092 17.771 29.185 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.955 16.952 30.728 1.00 0.00 H new ATOM 27 N ILE A 4 24.619 19.018 27.948 1.00 0.00 N ATOM 28 CA ILE A 4 24.011 19.375 26.657 1.00 0.00 C ATOM 29 C ILE A 4 24.788 18.738 25.484 1.00 0.00 C ATOM 30 O ILE A 4 26.022 18.804 25.436 1.00 0.00 O ATOM 31 CB ILE A 4 23.893 20.912 26.532 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.168 21.571 27.731 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.206 21.313 25.215 1.00 0.00 C ATOM 34 CD1 ILE A 4 21.726 21.103 27.976 1.00 0.00 C ATOM 0 H ILE A 4 25.290 19.713 28.275 1.00 0.00 H new ATOM 0 HA ILE A 4 23.001 18.968 26.612 1.00 0.00 H new ATOM 0 HB ILE A 4 24.916 21.287 26.533 1.00 0.00 H new ATOM 0 HG12 ILE A 4 23.750 21.381 28.633 1.00 0.00 H new ATOM 0 HG13 ILE A 4 23.159 22.650 27.578 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.138 22.399 25.156 1.00 0.00 H new ATOM 0 HG22 ILE A 4 23.788 20.940 24.373 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.204 20.884 25.182 1.00 0.00 H new ATOM 0 HD11 ILE A 4 21.315 21.628 28.838 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.119 21.318 27.097 1.00 0.00 H new ATOM 0 HD13 ILE A 4 21.719 20.030 28.168 1.00 0.00 H new ATOM 46 N LYS A 5 24.070 18.100 24.549 1.00 0.00 N ATOM 47 CA LYS A 5 24.638 17.392 23.383 1.00 0.00 C ATOM 48 C LYS A 5 25.265 18.337 22.350 1.00 0.00 C ATOM 49 O LYS A 5 24.961 19.530 22.303 1.00 0.00 O ATOM 50 CB LYS A 5 23.554 16.543 22.696 1.00 0.00 C ATOM 51 CG LYS A 5 22.987 15.392 23.537 1.00 0.00 C ATOM 52 CD LYS A 5 24.014 14.304 23.891 1.00 0.00 C ATOM 53 CE LYS A 5 23.379 13.183 24.722 1.00 0.00 C ATOM 54 NZ LYS A 5 22.424 12.352 23.954 1.00 0.00 N1+ ATOM 0 H LYS A 5 23.051 18.058 24.580 1.00 0.00 H new ATOM 0 HA LYS A 5 25.434 16.756 23.770 1.00 0.00 H new ATOM 0 HB2 LYS A 5 22.732 17.198 22.407 1.00 0.00 H new ATOM 0 HB3 LYS A 5 23.969 16.129 21.777 1.00 0.00 H new ATOM 0 HG2 LYS A 5 22.574 15.800 24.460 1.00 0.00 H new ATOM 0 HG3 LYS A 5 22.161 14.933 22.994 1.00 0.00 H new ATOM 0 HD2 LYS A 5 24.434 13.887 22.976 1.00 0.00 H new ATOM 0 HD3 LYS A 5 24.839 14.748 24.447 1.00 0.00 H new ATOM 0 HE2 LYS A 5 24.167 12.544 25.120 1.00 0.00 H new ATOM 0 HE3 LYS A 5 22.863 13.621 25.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 22.082 11.573 24.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 21.618 12.937 23.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 22.900 11.961 23.116 1.00 0.00 H new ATOM 68 N TRP A 6 26.105 17.780 21.473 1.00 0.00 N ATOM 69 CA TRP A 6 26.722 18.529 20.376 1.00 0.00 C ATOM 70 C TRP A 6 25.682 19.243 19.494 1.00 0.00 C ATOM 71 O TRP A 6 24.646 18.674 19.138 1.00 0.00 O ATOM 72 CB TRP A 6 27.610 17.601 19.543 1.00 0.00 C ATOM 73 CG TRP A 6 28.340 18.307 18.448 1.00 0.00 C ATOM 74 CD1 TRP A 6 28.062 18.215 17.128 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.432 19.273 18.563 1.00 0.00 C ATOM 76 NE1 TRP A 6 28.904 19.046 16.417 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.762 19.728 17.252 1.00 0.00 C ATOM 78 CE3 TRP A 6 30.165 19.817 19.640 1.00 0.00 C ATOM 79 CZ2 TRP A 6 30.766 20.681 17.022 1.00 0.00 C ATOM 80 CZ3 TRP A 6 31.176 20.775 19.420 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.476 21.207 18.115 1.00 0.00 C ATOM 0 H TRP A 6 26.376 16.797 21.504 1.00 0.00 H new ATOM 0 HA TRP A 6 27.340 19.311 20.816 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.333 17.117 20.199 1.00 0.00 H new ATOM 0 HB3 TRP A 6 26.994 16.813 19.110 1.00 0.00 H new ATOM 0 HD1 TRP A 6 27.297 17.587 16.696 1.00 0.00 H new ATOM 0 HE1 TRP A 6 28.893 19.143 15.402 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.948 19.495 20.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 30.990 21.006 16.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 31.723 21.180 20.258 1.00 0.00 H new ATOM 0 HH2 TRP A 6 32.251 21.942 17.953 1.00 0.00 H new ATOM 92 N ASN A 7 25.951 20.516 19.192 1.00 0.00 N ATOM 93 CA ASN A 7 25.114 21.455 18.431 1.00 0.00 C ATOM 94 C ASN A 7 23.660 21.620 18.941 1.00 0.00 C ATOM 95 O ASN A 7 22.825 22.208 18.247 1.00 0.00 O ATOM 96 CB ASN A 7 25.256 21.180 16.915 1.00 0.00 C ATOM 97 CG ASN A 7 26.524 21.721 16.259 1.00 0.00 C ATOM 98 OD1 ASN A 7 26.615 21.775 15.037 1.00 0.00 O ATOM 99 ND2 ASN A 7 27.512 22.194 16.984 1.00 0.00 N ATOM 0 H ASN A 7 26.822 20.952 19.494 1.00 0.00 H new ATOM 0 HA ASN A 7 25.505 22.455 18.618 1.00 0.00 H new ATOM 0 HB2 ASN A 7 25.218 20.102 16.755 1.00 0.00 H new ATOM 0 HB3 ASN A 7 24.394 21.609 16.404 1.00 0.00 H new ATOM 0 HD21 ASN A 7 28.332 22.595 16.529 1.00 0.00 H new ATOM 0 HD22 ASN A 7 27.459 22.160 18.002 1.00 0.00 H new ATOM 106 N HIS A 8 23.362 21.187 20.172 1.00 0.00 N ATOM 107 CA HIS A 8 22.095 21.471 20.849 1.00 0.00 C ATOM 108 C HIS A 8 22.133 22.810 21.597 1.00 0.00 C ATOM 109 O HIS A 8 23.189 23.228 22.074 1.00 0.00 O ATOM 110 CB HIS A 8 21.714 20.310 21.779 1.00 0.00 C ATOM 111 CG HIS A 8 20.246 20.334 22.108 1.00 0.00 C ATOM 112 ND1 HIS A 8 19.231 19.913 21.244 1.00 0.00 N ATOM 113 CD2 HIS A 8 19.682 20.971 23.174 1.00 0.00 C ATOM 114 CE1 HIS A 8 18.079 20.316 21.809 1.00 0.00 C ATOM 115 NE2 HIS A 8 18.323 20.959 22.964 1.00 0.00 N ATOM 0 H HIS A 8 24.003 20.623 20.731 1.00 0.00 H new ATOM 0 HA HIS A 8 21.320 21.564 20.088 1.00 0.00 H new ATOM 0 HB2 HIS A 8 21.967 19.362 21.304 1.00 0.00 H new ATOM 0 HB3 HIS A 8 22.296 20.371 22.698 1.00 0.00 H new ATOM 0 HD2 HIS A 8 20.201 21.401 24.018 1.00 0.00 H new ATOM 0 HE1 HIS A 8 17.097 20.147 21.393 1.00 0.00 H new ATOM 0 HE2 HIS A 8 17.620 21.368 23.580 1.00 0.00 H new ATOM 123 N SER A 9 20.986 23.487 21.694 1.00 0.00 N ATOM 124 CA SER A 9 20.830 24.764 22.403 1.00 0.00 C ATOM 125 C SER A 9 20.702 24.605 23.926 1.00 0.00 C ATOM 126 O SER A 9 19.807 23.921 24.422 1.00 0.00 O ATOM 127 CB SER A 9 19.613 25.498 21.842 1.00 0.00 C ATOM 128 OG SER A 9 19.494 26.768 22.442 1.00 0.00 O ATOM 0 H SER A 9 20.118 23.156 21.272 1.00 0.00 H new ATOM 0 HA SER A 9 21.739 25.342 22.237 1.00 0.00 H new ATOM 0 HB2 SER A 9 19.710 25.605 20.762 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.711 24.915 22.025 1.00 0.00 H new ATOM 0 HG SER A 9 18.712 27.231 22.075 1.00 0.00 H new ATOM 134 N CYS A 10 21.546 25.295 24.696 1.00 0.00 N ATOM 135 CA CYS A 10 21.578 25.298 26.166 1.00 0.00 C ATOM 136 C CYS A 10 20.425 26.085 26.835 1.00 0.00 C ATOM 137 O CYS A 10 20.511 26.459 28.008 1.00 0.00 O ATOM 138 CB CYS A 10 22.939 25.835 26.624 1.00 0.00 C ATOM 139 SG CYS A 10 24.382 24.970 25.955 1.00 0.00 S ATOM 0 H CYS A 10 22.263 25.898 24.294 1.00 0.00 H new ATOM 0 HA CYS A 10 21.432 24.267 26.489 1.00 0.00 H new ATOM 0 HB2 CYS A 10 23.007 26.887 26.347 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.981 25.788 27.712 1.00 0.00 H new ATOM 144 N GLN A 11 19.353 26.387 26.099 1.00 0.00 N ATOM 145 CA GLN A 11 18.163 27.072 26.608 1.00 0.00 C ATOM 146 C GLN A 11 17.503 26.318 27.786 1.00 0.00 C ATOM 147 O GLN A 11 17.414 25.089 27.799 1.00 0.00 O ATOM 148 CB GLN A 11 17.195 27.355 25.440 1.00 0.00 C ATOM 149 CG GLN A 11 16.645 26.100 24.741 1.00 0.00 C ATOM 150 CD GLN A 11 15.935 26.375 23.411 1.00 0.00 C ATOM 151 OE1 GLN A 11 15.745 27.501 22.950 1.00 0.00 O ATOM 152 NE2 GLN A 11 15.522 25.334 22.724 1.00 0.00 N ATOM 0 H GLN A 11 19.287 26.156 25.108 1.00 0.00 H new ATOM 0 HA GLN A 11 18.463 28.030 27.033 1.00 0.00 H new ATOM 0 HB2 GLN A 11 16.357 27.942 25.815 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.709 27.970 24.701 1.00 0.00 H new ATOM 0 HG2 GLN A 11 17.468 25.408 24.563 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.948 25.600 25.414 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.669 24.392 23.087 1.00 0.00 H new ATOM 0 HE22 GLN A 11 15.054 25.468 21.827 1.00 0.00 H new ATOM 161 N THR A 12 17.008 27.073 28.768 1.00 0.00 N ATOM 162 CA THR A 12 16.280 26.649 29.988 1.00 0.00 C ATOM 163 C THR A 12 17.045 25.847 31.047 1.00 0.00 C ATOM 164 O THR A 12 16.411 25.334 31.972 1.00 0.00 O ATOM 165 CB THR A 12 14.900 26.029 29.691 1.00 0.00 C ATOM 166 OG1 THR A 12 14.970 24.702 29.196 1.00 0.00 O ATOM 167 CG2 THR A 12 14.114 26.875 28.697 1.00 0.00 C ATOM 0 H THR A 12 17.110 28.087 28.737 1.00 0.00 H new ATOM 0 HA THR A 12 16.137 27.612 30.477 1.00 0.00 H new ATOM 0 HB THR A 12 14.390 26.003 30.654 1.00 0.00 H new ATOM 0 HG1 THR A 12 15.810 24.579 28.706 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.146 26.410 28.509 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.964 27.873 29.108 1.00 0.00 H new ATOM 0 HG23 THR A 12 14.669 26.947 27.762 1.00 0.00 H new ATOM 175 N THR A 13 18.379 25.750 30.976 1.00 0.00 N ATOM 176 CA THR A 13 19.178 25.104 32.039 1.00 0.00 C ATOM 177 C THR A 13 20.518 25.803 32.323 1.00 0.00 C ATOM 178 O THR A 13 21.064 26.509 31.466 1.00 0.00 O ATOM 179 CB THR A 13 19.460 23.614 31.754 1.00 0.00 C ATOM 180 OG1 THR A 13 20.418 23.488 30.729 1.00 0.00 O ATOM 181 CG2 THR A 13 18.252 22.772 31.350 1.00 0.00 C ATOM 0 H THR A 13 18.932 26.108 30.197 1.00 0.00 H new ATOM 0 HA THR A 13 18.547 25.195 32.923 1.00 0.00 H new ATOM 0 HB THR A 13 19.809 23.229 32.712 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.031 22.991 29.978 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.568 21.744 31.175 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.510 22.793 32.149 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.814 23.178 30.438 1.00 0.00 H new ATOM 189 N THR A 14 21.100 25.557 33.504 1.00 0.00 N ATOM 190 CA THR A 14 22.482 25.954 33.865 1.00 0.00 C ATOM 191 C THR A 14 23.528 24.871 33.543 1.00 0.00 C ATOM 192 O THR A 14 24.656 24.915 34.042 1.00 0.00 O ATOM 193 CB THR A 14 22.610 26.377 35.340 1.00 0.00 C ATOM 194 OG1 THR A 14 22.509 25.265 36.203 1.00 0.00 O ATOM 195 CG2 THR A 14 21.566 27.407 35.770 1.00 0.00 C ATOM 0 H THR A 14 20.619 25.066 34.257 1.00 0.00 H new ATOM 0 HA THR A 14 22.693 26.820 33.237 1.00 0.00 H new ATOM 0 HB THR A 14 23.596 26.835 35.417 1.00 0.00 H new ATOM 0 HG1 THR A 14 22.596 25.563 37.132 1.00 0.00 H new ATOM 0 HG21 THR A 14 21.715 27.660 36.820 1.00 0.00 H new ATOM 0 HG22 THR A 14 21.670 28.306 35.162 1.00 0.00 H new ATOM 0 HG23 THR A 14 20.568 26.991 35.635 1.00 0.00 H new ATOM 203 N LEU A 15 23.168 23.857 32.746 1.00 0.00 N ATOM 204 CA LEU A 15 24.071 22.762 32.379 1.00 0.00 C ATOM 205 C LEU A 15 25.161 23.210 31.399 1.00 0.00 C ATOM 206 O LEU A 15 24.991 24.151 30.614 1.00 0.00 O ATOM 207 CB LEU A 15 23.281 21.575 31.798 1.00 0.00 C ATOM 208 CG LEU A 15 22.293 20.939 32.787 1.00 0.00 C ATOM 209 CD1 LEU A 15 21.388 19.950 32.053 1.00 0.00 C ATOM 210 CD2 LEU A 15 22.979 20.204 33.940 1.00 0.00 C ATOM 0 H LEU A 15 22.238 23.774 32.336 1.00 0.00 H new ATOM 0 HA LEU A 15 24.570 22.442 33.294 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.733 21.912 30.919 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.984 20.813 31.462 1.00 0.00 H new ATOM 0 HG LEU A 15 21.718 21.761 33.214 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.690 19.502 32.760 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.832 20.474 31.276 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.996 19.168 31.599 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.224 19.779 34.601 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.604 19.405 33.541 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.599 20.904 34.500 1.00 0.00 H new ATOM 222 N LYS A 16 26.280 22.492 31.447 1.00 0.00 N ATOM 223 CA LYS A 16 27.381 22.567 30.480 1.00 0.00 C ATOM 224 C LYS A 16 27.208 21.567 29.335 1.00 0.00 C ATOM 225 O LYS A 16 26.446 20.605 29.428 1.00 0.00 O ATOM 226 CB LYS A 16 28.710 22.345 31.213 1.00 0.00 C ATOM 227 CG LYS A 16 29.003 23.518 32.161 1.00 0.00 C ATOM 228 CD LYS A 16 30.409 23.438 32.759 1.00 0.00 C ATOM 229 CE LYS A 16 30.583 22.214 33.659 1.00 0.00 C ATOM 230 NZ LYS A 16 31.980 22.055 34.121 1.00 0.00 N1+ ATOM 0 H LYS A 16 26.455 21.814 32.189 1.00 0.00 H new ATOM 0 HA LYS A 16 27.378 23.558 30.027 1.00 0.00 H new ATOM 0 HB2 LYS A 16 28.669 21.414 31.778 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.519 22.243 30.489 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.893 24.457 31.619 1.00 0.00 H new ATOM 0 HG3 LYS A 16 28.267 23.526 32.965 1.00 0.00 H new ATOM 0 HD2 LYS A 16 31.143 23.403 31.954 1.00 0.00 H new ATOM 0 HD3 LYS A 16 30.610 24.342 33.334 1.00 0.00 H new ATOM 0 HE2 LYS A 16 29.924 22.303 34.523 1.00 0.00 H new ATOM 0 HE3 LYS A 16 30.277 21.319 33.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 32.051 21.213 34.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 32.607 21.943 33.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 32.265 22.897 34.662 1.00 0.00 H new ATOM 244 N CYS A 17 27.943 21.776 28.252 1.00 0.00 N ATOM 245 CA CYS A 17 28.068 20.828 27.149 1.00 0.00 C ATOM 246 C CYS A 17 28.770 19.526 27.588 1.00 0.00 C ATOM 247 O CYS A 17 29.564 19.524 28.533 1.00 0.00 O ATOM 248 CB CYS A 17 28.830 21.514 26.012 1.00 0.00 C ATOM 249 SG CYS A 17 28.064 23.043 25.409 1.00 0.00 S ATOM 0 H CYS A 17 28.483 22.630 28.111 1.00 0.00 H new ATOM 0 HA CYS A 17 27.074 20.537 26.808 1.00 0.00 H new ATOM 0 HB2 CYS A 17 29.841 21.739 26.353 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.922 20.816 25.180 1.00 0.00 H new ATOM 254 N CYS A 18 28.525 18.417 26.881 1.00 0.00 N ATOM 255 CA CYS A 18 29.111 17.092 27.157 1.00 0.00 C ATOM 256 C CYS A 18 30.621 16.956 26.820 1.00 0.00 C ATOM 257 O CYS A 18 31.049 15.940 26.262 1.00 0.00 O ATOM 258 CB CYS A 18 28.263 16.004 26.468 1.00 0.00 C ATOM 259 SG CYS A 18 26.506 15.938 26.921 1.00 0.00 S ATOM 0 H CYS A 18 27.897 18.412 26.078 1.00 0.00 H new ATOM 0 HA CYS A 18 29.079 16.958 28.238 1.00 0.00 H new ATOM 0 HB2 CYS A 18 28.332 16.149 25.390 1.00 0.00 H new ATOM 0 HB3 CYS A 18 28.709 15.034 26.688 1.00 0.00 H new ATOM 264 N GLY A 19 31.445 17.958 27.143 1.00 0.00 N ATOM 265 CA GLY A 19 32.903 17.938 26.991 1.00 0.00 C ATOM 266 C GLY A 19 33.598 18.939 27.920 1.00 0.00 C ATOM 267 O GLY A 19 33.012 19.971 28.270 1.00 0.00 O ATOM 0 H GLY A 19 31.102 18.837 27.531 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.274 16.934 27.199 1.00 0.00 H new ATOM 0 HA3 GLY A 19 33.161 18.165 25.957 1.00 0.00 H new ATOM 271 N LYS A 20 34.845 18.643 28.312 1.00 0.00 N ATOM 272 CA LYS A 20 35.594 19.355 29.376 1.00 0.00 C ATOM 273 C LYS A 20 35.684 20.876 29.202 1.00 0.00 C ATOM 274 O LYS A 20 35.707 21.595 30.199 1.00 0.00 O ATOM 275 CB LYS A 20 37.024 18.797 29.481 1.00 0.00 C ATOM 276 CG LYS A 20 37.101 17.370 30.048 1.00 0.00 C ATOM 277 CD LYS A 20 38.562 17.028 30.373 1.00 0.00 C ATOM 278 CE LYS A 20 38.729 15.631 30.979 1.00 0.00 C ATOM 279 NZ LYS A 20 40.138 15.404 31.377 1.00 0.00 N1+ ATOM 0 H LYS A 20 35.381 17.884 27.892 1.00 0.00 H new ATOM 0 HA LYS A 20 35.018 19.177 30.284 1.00 0.00 H new ATOM 0 HB2 LYS A 20 37.480 18.808 28.491 1.00 0.00 H new ATOM 0 HB3 LYS A 20 37.616 19.460 30.112 1.00 0.00 H new ATOM 0 HG2 LYS A 20 36.489 17.290 30.946 1.00 0.00 H new ATOM 0 HG3 LYS A 20 36.701 16.658 29.326 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.157 17.096 29.462 1.00 0.00 H new ATOM 0 HD3 LYS A 20 38.957 17.769 31.068 1.00 0.00 H new ATOM 0 HE2 LYS A 20 38.078 15.524 31.847 1.00 0.00 H new ATOM 0 HE3 LYS A 20 38.423 14.875 30.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 40.224 14.473 31.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.746 15.435 30.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 40.434 16.144 32.045 1.00 0.00 H new ATOM 293 N CYS A 21 35.727 21.362 27.965 1.00 0.00 N ATOM 294 CA CYS A 21 35.938 22.768 27.609 1.00 0.00 C ATOM 295 C CYS A 21 34.938 23.298 26.561 1.00 0.00 C ATOM 296 O CYS A 21 35.039 24.455 26.157 1.00 0.00 O ATOM 297 CB CYS A 21 37.389 22.907 27.120 1.00 0.00 C ATOM 298 SG CYS A 21 38.657 22.449 28.335 1.00 0.00 S ATOM 0 H CYS A 21 35.611 20.765 27.146 1.00 0.00 H new ATOM 0 HA CYS A 21 35.761 23.382 28.492 1.00 0.00 H new ATOM 0 HB2 CYS A 21 37.518 22.288 26.232 1.00 0.00 H new ATOM 0 HB3 CYS A 21 37.556 23.940 26.815 1.00 0.00 H new ATOM 303 N VAL A 22 34.001 22.472 26.080 1.00 0.00 N ATOM 304 CA VAL A 22 32.965 22.874 25.105 1.00 0.00 C ATOM 305 C VAL A 22 31.964 23.838 25.758 1.00 0.00 C ATOM 306 O VAL A 22 31.614 23.654 26.929 1.00 0.00 O ATOM 307 CB VAL A 22 32.253 21.645 24.497 1.00 0.00 C ATOM 308 CG1 VAL A 22 31.263 22.027 23.386 1.00 0.00 C ATOM 309 CG2 VAL A 22 33.257 20.663 23.886 1.00 0.00 C ATOM 0 H VAL A 22 33.935 21.492 26.357 1.00 0.00 H new ATOM 0 HA VAL A 22 33.455 23.397 24.283 1.00 0.00 H new ATOM 0 HB VAL A 22 31.715 21.186 25.327 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.791 21.126 22.994 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.499 22.690 23.792 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.796 22.536 22.583 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.723 19.810 23.467 1.00 0.00 H new ATOM 0 HG22 VAL A 22 33.820 21.162 23.097 1.00 0.00 H new ATOM 0 HG23 VAL A 22 33.944 20.317 24.658 1.00 0.00 H new ATOM 319 N VAL A 23 31.492 24.848 25.021 1.00 0.00 N ATOM 320 CA VAL A 23 30.635 25.936 25.534 1.00 0.00 C ATOM 321 C VAL A 23 29.441 26.283 24.639 1.00 0.00 C ATOM 322 O VAL A 23 29.462 26.103 23.421 1.00 0.00 O ATOM 323 CB VAL A 23 31.441 27.214 25.847 1.00 0.00 C ATOM 324 CG1 VAL A 23 32.298 27.028 27.099 1.00 0.00 C ATOM 325 CG2 VAL A 23 32.327 27.683 24.686 1.00 0.00 C ATOM 0 H VAL A 23 31.697 24.939 24.026 1.00 0.00 H new ATOM 0 HA VAL A 23 30.224 25.532 26.459 1.00 0.00 H new ATOM 0 HB VAL A 23 30.697 27.992 26.017 1.00 0.00 H new ATOM 0 HG11 VAL A 23 32.856 27.943 27.297 1.00 0.00 H new ATOM 0 HG12 VAL A 23 31.655 26.803 27.950 1.00 0.00 H new ATOM 0 HG13 VAL A 23 32.995 26.205 26.944 1.00 0.00 H new ATOM 0 HG21 VAL A 23 32.863 28.586 24.979 1.00 0.00 H new ATOM 0 HG22 VAL A 23 33.043 26.901 24.436 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.705 27.896 23.817 1.00 0.00 H new ATOM 335 N CYS A 24 28.399 26.808 25.288 1.00 0.00 N ATOM 336 CA CYS A 24 27.149 27.283 24.707 1.00 0.00 C ATOM 337 C CYS A 24 27.349 28.609 23.938 1.00 0.00 C ATOM 338 O CYS A 24 27.134 29.700 24.475 1.00 0.00 O ATOM 339 CB CYS A 24 26.161 27.432 25.875 1.00 0.00 C ATOM 340 SG CYS A 24 25.907 25.938 26.874 1.00 0.00 S ATOM 0 H CYS A 24 28.411 26.918 26.302 1.00 0.00 H new ATOM 0 HA CYS A 24 26.764 26.580 23.968 1.00 0.00 H new ATOM 0 HB2 CYS A 24 26.514 28.230 26.528 1.00 0.00 H new ATOM 0 HB3 CYS A 24 25.198 27.750 25.476 1.00 0.00 H new ATOM 345 N TYR A 25 27.769 28.538 22.674 1.00 0.00 N ATOM 346 CA TYR A 25 27.995 29.698 21.811 1.00 0.00 C ATOM 347 C TYR A 25 26.680 30.348 21.351 1.00 0.00 C ATOM 348 O TYR A 25 25.875 29.734 20.646 1.00 0.00 O ATOM 349 CB TYR A 25 28.857 29.289 20.612 1.00 0.00 C ATOM 350 CG TYR A 25 29.195 30.462 19.713 1.00 0.00 C ATOM 351 CD1 TYR A 25 30.061 31.466 20.185 1.00 0.00 C ATOM 352 CD2 TYR A 25 28.619 30.575 18.431 1.00 0.00 C ATOM 353 CE1 TYR A 25 30.361 32.576 19.377 1.00 0.00 C ATOM 354 CE2 TYR A 25 28.921 31.686 17.619 1.00 0.00 C ATOM 355 CZ TYR A 25 29.802 32.685 18.086 1.00 0.00 C ATOM 356 OH TYR A 25 30.120 33.740 17.293 1.00 0.00 O ATOM 0 H TYR A 25 27.966 27.651 22.211 1.00 0.00 H new ATOM 0 HA TYR A 25 28.525 30.452 22.393 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.780 28.833 20.971 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.331 28.531 20.032 1.00 0.00 H new ATOM 0 HD1 TYR A 25 30.496 31.383 21.170 1.00 0.00 H new ATOM 0 HD2 TYR A 25 27.947 29.810 18.072 1.00 0.00 H new ATOM 0 HE1 TYR A 25 31.021 33.348 19.745 1.00 0.00 H new ATOM 0 HE2 TYR A 25 28.478 31.773 16.638 1.00 0.00 H new ATOM 0 HH TYR A 25 29.649 33.660 16.437 1.00 0.00 H new ATOM 366 N CYS A 26 26.447 31.593 21.765 1.00 0.00 N ATOM 367 CA CYS A 26 25.223 32.348 21.499 1.00 0.00 C ATOM 368 C CYS A 26 25.230 32.924 20.076 1.00 0.00 C ATOM 369 O CYS A 26 25.570 34.091 19.856 1.00 0.00 O ATOM 370 CB CYS A 26 25.014 33.375 22.614 1.00 0.00 C ATOM 371 SG CYS A 26 24.969 32.667 24.288 1.00 0.00 S ATOM 0 H CYS A 26 27.127 32.121 22.312 1.00 0.00 H new ATOM 0 HA CYS A 26 24.352 31.693 21.519 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.815 34.113 22.566 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.080 33.906 22.432 1.00 0.00 H new ATOM 376 N HIS A 27 24.882 32.086 19.096 1.00 0.00 N ATOM 377 CA HIS A 27 24.984 32.394 17.664 1.00 0.00 C ATOM 378 C HIS A 27 24.001 33.476 17.197 1.00 0.00 C ATOM 379 O HIS A 27 24.349 34.272 16.325 1.00 0.00 O ATOM 380 CB HIS A 27 24.841 31.100 16.842 1.00 0.00 C ATOM 381 CG HIS A 27 23.473 30.462 16.864 1.00 0.00 C ATOM 382 ND1 HIS A 27 22.438 30.724 15.961 1.00 0.00 N ATOM 383 CD2 HIS A 27 23.038 29.532 17.762 1.00 0.00 C ATOM 384 CE1 HIS A 27 21.417 29.925 16.316 1.00 0.00 C ATOM 385 NE2 HIS A 27 21.745 29.218 17.411 1.00 0.00 N ATOM 0 H HIS A 27 24.513 31.153 19.279 1.00 0.00 H new ATOM 0 HA HIS A 27 25.973 32.819 17.495 1.00 0.00 H new ATOM 0 HB2 HIS A 27 25.104 31.317 15.807 1.00 0.00 H new ATOM 0 HB3 HIS A 27 25.567 30.375 17.210 1.00 0.00 H new ATOM 0 HD2 HIS A 27 23.599 29.122 18.588 1.00 0.00 H new ATOM 0 HE1 HIS A 27 20.472 29.861 15.797 1.00 0.00 H new ATOM 0 HE2 HIS A 27 21.138 28.560 17.899 1.00 0.00 H new ATOM 393 N THR A 28 22.816 33.583 17.804 1.00 0.00 N ATOM 394 CA THR A 28 21.788 34.588 17.459 1.00 0.00 C ATOM 395 C THR A 28 21.229 35.308 18.698 1.00 0.00 C ATOM 396 O THR A 28 21.160 34.718 19.782 1.00 0.00 O ATOM 397 CB THR A 28 20.655 33.987 16.604 1.00 0.00 C ATOM 398 OG1 THR A 28 20.295 32.699 17.039 1.00 0.00 O ATOM 399 CG2 THR A 28 21.036 33.879 15.130 1.00 0.00 C ATOM 0 H THR A 28 22.532 32.965 18.564 1.00 0.00 H new ATOM 0 HA THR A 28 22.292 35.341 16.853 1.00 0.00 H new ATOM 0 HB THR A 28 19.817 34.674 16.721 1.00 0.00 H new ATOM 0 HG1 THR A 28 19.826 32.230 16.318 1.00 0.00 H new ATOM 0 HG21 THR A 28 20.205 33.450 14.570 1.00 0.00 H new ATOM 0 HG22 THR A 28 21.263 34.871 14.739 1.00 0.00 H new ATOM 0 HG23 THR A 28 21.912 33.239 15.027 1.00 0.00 H new ATOM 407 N PRO A 29 20.803 36.584 18.569 1.00 0.00 N ATOM 408 CA PRO A 29 20.354 37.410 19.697 1.00 0.00 C ATOM 409 C PRO A 29 18.954 37.037 20.220 1.00 0.00 C ATOM 410 O PRO A 29 18.522 37.566 21.247 1.00 0.00 O ATOM 411 CB PRO A 29 20.374 38.847 19.161 1.00 0.00 C ATOM 412 CG PRO A 29 20.033 38.665 17.684 1.00 0.00 C ATOM 413 CD PRO A 29 20.774 37.375 17.341 1.00 0.00 C ATOM 0 HA PRO A 29 21.007 37.264 20.558 1.00 0.00 H new ATOM 0 HB2 PRO A 29 19.645 39.478 19.669 1.00 0.00 H new ATOM 0 HB3 PRO A 29 21.349 39.315 19.296 1.00 0.00 H new ATOM 0 HG2 PRO A 29 18.959 38.573 17.522 1.00 0.00 H new ATOM 0 HG3 PRO A 29 20.376 39.505 17.080 1.00 0.00 H new ATOM 0 HD2 PRO A 29 20.266 36.835 16.542 1.00 0.00 H new ATOM 0 HD3 PRO A 29 21.784 37.587 16.991 1.00 0.00 H new ATOM 421 N TRP A 30 18.237 36.159 19.514 1.00 0.00 N ATOM 422 CA TRP A 30 16.908 35.661 19.867 1.00 0.00 C ATOM 423 C TRP A 30 16.980 34.693 21.060 1.00 0.00 C ATOM 424 O TRP A 30 17.692 33.687 21.016 1.00 0.00 O ATOM 425 CB TRP A 30 16.277 35.019 18.623 1.00 0.00 C ATOM 426 CG TRP A 30 16.248 35.887 17.394 1.00 0.00 C ATOM 427 CD1 TRP A 30 15.827 37.174 17.351 1.00 0.00 C ATOM 428 CD2 TRP A 30 16.630 35.554 16.019 1.00 0.00 C ATOM 429 NE1 TRP A 30 15.937 37.659 16.064 1.00 0.00 N ATOM 430 CE2 TRP A 30 16.399 36.697 15.194 1.00 0.00 C ATOM 431 CE3 TRP A 30 17.151 34.406 15.382 1.00 0.00 C ATOM 432 CZ2 TRP A 30 16.636 36.693 13.810 1.00 0.00 C ATOM 433 CZ3 TRP A 30 17.405 34.394 13.995 1.00 0.00 C ATOM 434 CH2 TRP A 30 17.132 35.525 13.205 1.00 0.00 C ATOM 0 H TRP A 30 18.584 35.759 18.642 1.00 0.00 H new ATOM 0 HA TRP A 30 16.272 36.486 20.189 1.00 0.00 H new ATOM 0 HB2 TRP A 30 16.824 34.105 18.389 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.255 34.726 18.865 1.00 0.00 H new ATOM 0 HD1 TRP A 30 15.460 37.736 18.197 1.00 0.00 H new ATOM 0 HE1 TRP A 30 15.704 38.614 15.790 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.358 33.522 15.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.440 37.575 13.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 17.814 33.507 13.534 1.00 0.00 H new ATOM 0 HH2 TRP A 30 17.303 35.496 12.139 1.00 0.00 H new ATOM 445 N GLY A 31 16.262 35.007 22.141 1.00 0.00 N ATOM 446 CA GLY A 31 16.209 34.210 23.371 1.00 0.00 C ATOM 447 C GLY A 31 17.589 33.813 23.910 1.00 0.00 C ATOM 448 O GLY A 31 18.521 34.623 23.938 1.00 0.00 O ATOM 0 H GLY A 31 15.685 35.847 22.187 1.00 0.00 H new ATOM 0 HA2 GLY A 31 15.679 34.776 24.137 1.00 0.00 H new ATOM 0 HA3 GLY A 31 15.629 33.307 23.183 1.00 0.00 H new ATOM 452 N THR A 32 17.731 32.536 24.275 1.00 0.00 N ATOM 453 CA THR A 32 18.999 31.897 24.676 1.00 0.00 C ATOM 454 C THR A 32 19.433 30.890 23.604 1.00 0.00 C ATOM 455 O THR A 32 19.570 29.695 23.860 1.00 0.00 O ATOM 456 CB THR A 32 18.899 31.269 26.083 1.00 0.00 C ATOM 457 OG1 THR A 32 18.426 32.228 27.005 1.00 0.00 O ATOM 458 CG2 THR A 32 20.249 30.819 26.651 1.00 0.00 C ATOM 0 H THR A 32 16.941 31.891 24.302 1.00 0.00 H new ATOM 0 HA THR A 32 19.775 32.659 24.748 1.00 0.00 H new ATOM 0 HB THR A 32 18.238 30.411 25.961 1.00 0.00 H new ATOM 0 HG1 THR A 32 18.363 31.823 27.895 1.00 0.00 H new ATOM 0 HG21 THR A 32 20.102 30.388 27.641 1.00 0.00 H new ATOM 0 HG22 THR A 32 20.690 30.071 25.992 1.00 0.00 H new ATOM 0 HG23 THR A 32 20.917 31.677 26.725 1.00 0.00 H new ATOM 466 N ASN A 33 19.605 31.352 22.363 1.00 0.00 N ATOM 467 CA ASN A 33 20.112 30.551 21.241 1.00 0.00 C ATOM 468 C ASN A 33 21.628 30.281 21.360 1.00 0.00 C ATOM 469 O ASN A 33 22.432 30.722 20.537 1.00 0.00 O ATOM 470 CB ASN A 33 19.729 31.241 19.923 1.00 0.00 C ATOM 471 CG ASN A 33 18.265 31.122 19.547 1.00 0.00 C ATOM 472 OD1 ASN A 33 17.419 30.586 20.262 1.00 0.00 O ATOM 473 ND2 ASN A 33 17.946 31.594 18.371 1.00 0.00 N ATOM 0 H ASN A 33 19.391 32.315 22.102 1.00 0.00 H new ATOM 0 HA ASN A 33 19.647 29.566 21.261 1.00 0.00 H new ATOM 0 HB2 ASN A 33 19.987 32.298 19.994 1.00 0.00 H new ATOM 0 HB3 ASN A 33 20.332 30.819 19.119 1.00 0.00 H new ATOM 0 HD21 ASN A 33 16.986 31.521 18.035 1.00 0.00 H new ATOM 0 HD22 ASN A 33 18.657 32.036 17.789 1.00 0.00 H new ATOM 480 N CYS A 34 22.018 29.566 22.414 1.00 0.00 N ATOM 481 CA CYS A 34 23.404 29.327 22.810 1.00 0.00 C ATOM 482 C CYS A 34 23.749 27.842 22.649 1.00 0.00 C ATOM 483 O CYS A 34 23.423 27.031 23.511 1.00 0.00 O ATOM 484 CB CYS A 34 23.596 29.880 24.230 1.00 0.00 C ATOM 485 SG CYS A 34 23.201 31.645 24.437 1.00 0.00 S ATOM 0 H CYS A 34 21.349 29.119 23.041 1.00 0.00 H new ATOM 0 HA CYS A 34 24.109 29.851 22.164 1.00 0.00 H new ATOM 0 HB2 CYS A 34 22.974 29.303 24.914 1.00 0.00 H new ATOM 0 HB3 CYS A 34 24.632 29.719 24.528 1.00 0.00 H new ATOM 490 N ARG A 35 24.356 27.464 21.516 1.00 0.00 N ATOM 491 CA ARG A 35 24.568 26.064 21.095 1.00 0.00 C ATOM 492 C ARG A 35 25.961 25.533 21.432 1.00 0.00 C ATOM 493 O ARG A 35 26.948 26.254 21.316 1.00 0.00 O ATOM 494 CB ARG A 35 24.309 25.916 19.585 1.00 0.00 C ATOM 495 CG ARG A 35 22.827 26.063 19.211 1.00 0.00 C ATOM 496 CD ARG A 35 22.647 25.904 17.698 1.00 0.00 C ATOM 497 NE ARG A 35 21.227 25.987 17.312 1.00 0.00 N ATOM 498 CZ ARG A 35 20.740 25.885 16.092 1.00 0.00 C ATOM 499 NH1 ARG A 35 21.497 25.805 15.039 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 19.456 25.863 15.913 1.00 0.00 N ATOM 0 H ARG A 35 24.725 28.139 20.846 1.00 0.00 H new ATOM 0 HA ARG A 35 23.855 25.464 21.661 1.00 0.00 H new ATOM 0 HB2 ARG A 35 24.889 26.666 19.048 1.00 0.00 H new ATOM 0 HB3 ARG A 35 24.666 24.940 19.255 1.00 0.00 H new ATOM 0 HG2 ARG A 35 22.235 25.313 19.736 1.00 0.00 H new ATOM 0 HG3 ARG A 35 22.459 27.039 19.528 1.00 0.00 H new ATOM 0 HD2 ARG A 35 23.212 26.679 17.180 1.00 0.00 H new ATOM 0 HD3 ARG A 35 23.056 24.945 17.381 1.00 0.00 H new ATOM 0 HE ARG A 35 20.555 26.138 18.064 1.00 0.00 H new ATOM 0 HH11 ARG A 35 22.512 25.820 15.138 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.076 25.727 14.113 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.828 25.925 16.715 1.00 0.00 H new ATOM 0 HH22 ARG A 35 19.074 25.784 14.971 1.00 0.00 H new ATOM 514 N CYS A 36 26.061 24.252 21.783 1.00 0.00 N ATOM 515 CA CYS A 36 27.350 23.571 21.957 1.00 0.00 C ATOM 516 C CYS A 36 28.083 23.401 20.611 1.00 0.00 C ATOM 517 O CYS A 36 27.855 22.425 19.896 1.00 0.00 O ATOM 518 CB CYS A 36 27.110 22.227 22.653 1.00 0.00 C ATOM 519 SG CYS A 36 26.470 22.388 24.332 1.00 0.00 S ATOM 0 H CYS A 36 25.253 23.654 21.956 1.00 0.00 H new ATOM 0 HA CYS A 36 28.002 24.181 22.583 1.00 0.00 H new ATOM 0 HB2 CYS A 36 26.408 21.640 22.060 1.00 0.00 H new ATOM 0 HB3 CYS A 36 28.046 21.670 22.682 1.00 0.00 H new ATOM 524 N ASP A 37 28.923 24.371 20.240 1.00 0.00 N ATOM 525 CA ASP A 37 29.563 24.449 18.910 1.00 0.00 C ATOM 526 C ASP A 37 31.019 24.970 18.931 1.00 0.00 C ATOM 527 O ASP A 37 31.715 24.892 17.917 1.00 0.00 O ATOM 528 CB ASP A 37 28.683 25.348 18.019 1.00 0.00 C ATOM 529 CG ASP A 37 28.995 25.271 16.520 1.00 0.00 C ATOM 530 OD1 ASP A 37 29.311 24.170 16.006 1.00 0.00 O ATOM 531 OD2 ASP A 37 28.845 26.301 15.820 1.00 0.00 O1- ATOM 0 H ASP A 37 29.186 25.138 20.859 1.00 0.00 H new ATOM 0 HA ASP A 37 29.636 23.435 18.518 1.00 0.00 H new ATOM 0 HB2 ASP A 37 27.639 25.077 18.173 1.00 0.00 H new ATOM 0 HB3 ASP A 37 28.795 26.382 18.346 1.00 0.00 H new ATOM 536 N ARG A 38 31.490 25.498 20.072 1.00 0.00 N ATOM 537 CA ARG A 38 32.832 26.091 20.245 1.00 0.00 C ATOM 538 C ARG A 38 33.469 25.642 21.563 1.00 0.00 C ATOM 539 O ARG A 38 32.776 25.125 22.441 1.00 0.00 O ATOM 540 CB ARG A 38 32.767 27.624 20.095 1.00 0.00 C ATOM 541 CG ARG A 38 32.251 28.040 18.705 1.00 0.00 C ATOM 542 CD ARG A 38 32.560 29.498 18.355 1.00 0.00 C ATOM 543 NE ARG A 38 31.871 29.881 17.108 1.00 0.00 N ATOM 544 CZ ARG A 38 32.219 30.799 16.226 1.00 0.00 C ATOM 545 NH1 ARG A 38 33.343 31.452 16.257 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 31.401 31.076 15.262 1.00 0.00 N ATOM 0 H ARG A 38 30.934 25.526 20.926 1.00 0.00 H new ATOM 0 HA ARG A 38 33.486 25.724 19.454 1.00 0.00 H new ATOM 0 HB2 ARG A 38 32.114 28.037 20.864 1.00 0.00 H new ATOM 0 HB3 ARG A 38 33.758 28.048 20.257 1.00 0.00 H new ATOM 0 HG2 ARG A 38 32.696 27.391 17.951 1.00 0.00 H new ATOM 0 HG3 ARG A 38 31.173 27.885 18.664 1.00 0.00 H new ATOM 0 HD2 ARG A 38 32.243 30.150 19.169 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.636 29.632 18.240 1.00 0.00 H new ATOM 0 HE ARG A 38 31.013 29.369 16.900 1.00 0.00 H new ATOM 0 HH11 ARG A 38 34.020 31.267 16.997 1.00 0.00 H new ATOM 0 HH12 ARG A 38 33.547 32.150 15.542 1.00 0.00 H new ATOM 0 HH21 ARG A 38 30.508 30.588 15.195 1.00 0.00 H new ATOM 0 HH22 ARG A 38 31.650 31.782 14.569 1.00 0.00 H new ATOM 560 N THR A 39 34.782 25.821 21.700 1.00 0.00 N ATOM 561 CA THR A 39 35.587 25.241 22.791 1.00 0.00 C ATOM 562 C THR A 39 36.542 26.271 23.399 1.00 0.00 C ATOM 563 O THR A 39 37.248 26.977 22.680 1.00 0.00 O ATOM 564 CB THR A 39 36.371 24.006 22.295 1.00 0.00 C ATOM 565 OG1 THR A 39 35.516 23.102 21.623 1.00 0.00 O ATOM 566 CG2 THR A 39 37.021 23.213 23.427 1.00 0.00 C ATOM 0 H THR A 39 35.332 26.381 21.049 1.00 0.00 H new ATOM 0 HA THR A 39 34.896 24.927 23.574 1.00 0.00 H new ATOM 0 HB THR A 39 37.141 24.408 21.637 1.00 0.00 H new ATOM 0 HG1 THR A 39 36.034 22.329 21.316 1.00 0.00 H new ATOM 0 HG21 THR A 39 37.556 22.359 23.012 1.00 0.00 H new ATOM 0 HG22 THR A 39 37.721 23.853 23.965 1.00 0.00 H new ATOM 0 HG23 THR A 39 36.251 22.860 24.113 1.00 0.00 H new ATOM 574 N ARG A 40 36.594 26.343 24.732 1.00 0.00 N ATOM 575 CA ARG A 40 37.475 27.249 25.493 1.00 0.00 C ATOM 576 C ARG A 40 38.955 26.948 25.246 1.00 0.00 C ATOM 577 O ARG A 40 39.368 25.788 25.294 1.00 0.00 O ATOM 578 CB ARG A 40 37.162 27.127 26.996 1.00 0.00 C ATOM 579 CG ARG A 40 35.841 27.810 27.376 1.00 0.00 C ATOM 580 CD ARG A 40 35.350 27.398 28.769 1.00 0.00 C ATOM 581 NE ARG A 40 36.268 27.796 29.851 1.00 0.00 N ATOM 582 CZ ARG A 40 36.205 27.365 31.096 1.00 0.00 C ATOM 583 NH1 ARG A 40 35.360 26.465 31.494 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 37.015 27.814 32.002 1.00 0.00 N ATOM 0 H ARG A 40 36.011 25.760 25.332 1.00 0.00 H new ATOM 0 HA ARG A 40 37.285 28.266 25.152 1.00 0.00 H new ATOM 0 HB2 ARG A 40 37.115 26.073 27.270 1.00 0.00 H new ATOM 0 HB3 ARG A 40 37.975 27.570 27.571 1.00 0.00 H new ATOM 0 HG2 ARG A 40 35.972 28.892 27.345 1.00 0.00 H new ATOM 0 HG3 ARG A 40 35.080 27.560 26.637 1.00 0.00 H new ATOM 0 HD2 ARG A 40 34.372 27.844 28.949 1.00 0.00 H new ATOM 0 HD3 ARG A 40 35.216 26.317 28.795 1.00 0.00 H new ATOM 0 HE ARG A 40 37.010 28.456 29.619 1.00 0.00 H new ATOM 0 HH11 ARG A 40 34.702 26.055 30.831 1.00 0.00 H new ATOM 0 HH12 ARG A 40 35.354 26.167 32.470 1.00 0.00 H new ATOM 0 HH21 ARG A 40 37.717 28.513 31.758 1.00 0.00 H new ATOM 0 HH22 ARG A 40 36.951 27.469 32.960 1.00 0.00 H new ATOM 598 N LEU A 41 39.757 27.995 25.047 1.00 0.00 N ATOM 599 CA LEU A 41 41.227 27.890 25.015 1.00 0.00 C ATOM 600 C LEU A 41 41.884 28.075 26.404 1.00 0.00 C ATOM 601 O LEU A 41 43.095 27.876 26.528 1.00 0.00 O ATOM 602 CB LEU A 41 41.816 28.793 23.906 1.00 0.00 C ATOM 603 CG LEU A 41 42.169 30.252 24.274 1.00 0.00 C ATOM 604 CD1 LEU A 41 42.804 30.946 23.065 1.00 0.00 C ATOM 605 CD2 LEU A 41 40.949 31.066 24.698 1.00 0.00 C ATOM 0 H LEU A 41 39.411 28.944 24.903 1.00 0.00 H new ATOM 0 HA LEU A 41 41.481 26.864 24.747 1.00 0.00 H new ATOM 0 HB2 LEU A 41 42.720 28.315 23.530 1.00 0.00 H new ATOM 0 HB3 LEU A 41 41.103 28.819 23.082 1.00 0.00 H new ATOM 0 HG LEU A 41 42.858 30.205 25.117 1.00 0.00 H new ATOM 0 HD11 LEU A 41 43.053 31.975 23.325 1.00 0.00 H new ATOM 0 HD12 LEU A 41 43.711 30.415 22.776 1.00 0.00 H new ATOM 0 HD13 LEU A 41 42.101 30.942 22.232 1.00 0.00 H new ATOM 0 HD21 LEU A 41 41.257 32.082 24.945 1.00 0.00 H new ATOM 0 HD22 LEU A 41 40.228 31.094 23.881 1.00 0.00 H new ATOM 0 HD23 LEU A 41 40.489 30.604 25.572 1.00 0.00 H new ATOM 617 N PHE A 42 41.094 28.414 27.433 1.00 0.00 N ATOM 618 CA PHE A 42 41.476 28.403 28.848 1.00 0.00 C ATOM 619 C PHE A 42 40.374 27.744 29.700 1.00 0.00 C ATOM 620 O PHE A 42 39.248 28.249 29.765 1.00 0.00 O ATOM 621 CB PHE A 42 41.788 29.841 29.311 1.00 0.00 C ATOM 622 CG PHE A 42 42.949 30.500 28.571 1.00 0.00 C ATOM 623 CD1 PHE A 42 44.260 30.015 28.751 1.00 0.00 C ATOM 624 CD2 PHE A 42 42.720 31.604 27.728 1.00 0.00 C ATOM 625 CE1 PHE A 42 45.342 30.645 28.107 1.00 0.00 C ATOM 626 CE2 PHE A 42 43.798 32.228 27.074 1.00 0.00 C ATOM 627 CZ PHE A 42 45.107 31.753 27.272 1.00 0.00 C ATOM 0 H PHE A 42 40.130 28.716 27.293 1.00 0.00 H new ATOM 0 HA PHE A 42 42.378 27.806 28.979 1.00 0.00 H new ATOM 0 HB2 PHE A 42 40.896 30.454 29.182 1.00 0.00 H new ATOM 0 HB3 PHE A 42 42.013 29.826 30.377 1.00 0.00 H new ATOM 0 HD1 PHE A 42 44.435 29.158 29.384 1.00 0.00 H new ATOM 0 HD2 PHE A 42 41.715 31.972 27.583 1.00 0.00 H new ATOM 0 HE1 PHE A 42 46.348 30.280 28.253 1.00 0.00 H new ATOM 0 HE2 PHE A 42 43.621 33.070 26.421 1.00 0.00 H new ATOM 0 HZ PHE A 42 45.936 32.241 26.781 1.00 0.00 H new ATOM 637 N CYS A 43 40.663 26.580 30.293 1.00 0.00 N ATOM 638 CA CYS A 43 39.678 25.742 30.992 1.00 0.00 C ATOM 639 C CYS A 43 40.299 24.694 31.932 1.00 0.00 C ATOM 640 O CYS A 43 41.296 24.044 31.605 1.00 0.00 O ATOM 641 CB CYS A 43 38.782 25.050 29.951 1.00 0.00 C ATOM 642 SG CYS A 43 39.693 24.169 28.655 1.00 0.00 S ATOM 0 H CYS A 43 41.604 26.186 30.302 1.00 0.00 H new ATOM 0 HA CYS A 43 39.097 26.406 31.633 1.00 0.00 H new ATOM 0 HB2 CYS A 43 38.127 24.345 30.463 1.00 0.00 H new ATOM 0 HB3 CYS A 43 38.141 25.798 29.485 1.00 0.00 H new ATOM 647 N THR A 44 39.633 24.463 33.071 1.00 0.00 N ATOM 648 CA THR A 44 39.973 23.388 34.015 1.00 0.00 C ATOM 649 C THR A 44 39.713 22.020 33.376 1.00 0.00 C ATOM 650 O THR A 44 38.596 21.730 32.930 1.00 0.00 O ATOM 651 CB THR A 44 39.186 23.542 35.330 1.00 0.00 C ATOM 652 OG1 THR A 44 39.573 24.722 36.004 1.00 0.00 O ATOM 653 CG2 THR A 44 39.431 22.398 36.312 1.00 0.00 C ATOM 0 H THR A 44 38.834 25.023 33.367 1.00 0.00 H new ATOM 0 HA THR A 44 41.034 23.460 34.254 1.00 0.00 H new ATOM 0 HB THR A 44 38.137 23.557 35.035 1.00 0.00 H new ATOM 0 HG1 THR A 44 39.063 24.806 36.836 1.00 0.00 H new ATOM 0 HG21 THR A 44 38.848 22.565 37.218 1.00 0.00 H new ATOM 0 HG22 THR A 44 39.129 21.455 35.855 1.00 0.00 H new ATOM 0 HG23 THR A 44 40.491 22.356 36.565 1.00 0.00 H new ATOM 661 N GLU A 45 40.732 21.159 33.371 1.00 0.00 N ATOM 662 CA GLU A 45 40.727 19.865 32.669 1.00 0.00 C ATOM 663 C GLU A 45 40.926 18.647 33.590 1.00 0.00 C ATOM 664 O GLU A 45 40.605 17.532 33.178 1.00 0.00 O ATOM 665 CB GLU A 45 41.784 19.889 31.548 1.00 0.00 C ATOM 666 CG GLU A 45 43.228 19.979 32.065 1.00 0.00 C ATOM 667 CD GLU A 45 44.250 19.776 30.943 1.00 0.00 C ATOM 668 OE1 GLU A 45 44.356 20.637 30.040 1.00 0.00 O ATOM 669 OE2 GLU A 45 44.973 18.746 30.967 1.00 0.00 O1- ATOM 0 H GLU A 45 41.606 21.342 33.865 1.00 0.00 H new ATOM 0 HA GLU A 45 39.730 19.739 32.246 1.00 0.00 H new ATOM 0 HB2 GLU A 45 41.679 18.989 30.942 1.00 0.00 H new ATOM 0 HB3 GLU A 45 41.588 20.738 30.893 1.00 0.00 H new ATOM 0 HG2 GLU A 45 43.387 20.952 32.529 1.00 0.00 H new ATOM 0 HG3 GLU A 45 43.384 19.227 32.839 1.00 0.00 H new ATOM 676 N ASP A 46 41.412 18.850 34.821 1.00 0.00 N ATOM 677 CA ASP A 46 41.808 17.802 35.787 1.00 0.00 C ATOM 678 C ASP A 46 42.748 16.750 35.172 1.00 0.00 C ATOM 679 O ASP A 46 42.348 15.585 34.954 1.00 0.00 O ATOM 680 CB ASP A 46 40.555 17.230 36.487 1.00 0.00 C ATOM 681 CG ASP A 46 40.798 16.187 37.591 1.00 0.00 C ATOM 682 OD1 ASP A 46 41.934 16.017 38.103 1.00 0.00 O ATOM 683 OD2 ASP A 46 39.807 15.538 38.000 1.00 0.00 O1- ATOM 684 OXT ASP A 46 43.916 17.109 34.891 1.00 0.00 O1- ATOM 0 H ASP A 46 41.548 19.790 35.193 1.00 0.00 H new ATOM 0 HA ASP A 46 42.419 18.253 36.569 1.00 0.00 H new ATOM 0 HB2 ASP A 46 39.998 18.061 36.920 1.00 0.00 H new ATOM 0 HB3 ASP A 46 39.916 16.779 35.727 1.00 0.00 H new TER 689 ASP A 46