USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 246 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 23 ASN : amide:sc= 0.0503 K(o=0.17,f=-7.5!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -115:sc= 0.121 (180deg=-0.12) USER MOD Single : A 5 SER OG : rot 180:sc= 0.422 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 172:sc= 2.42 (180deg=1.98) USER MOD Single : A 19 GLN : amide:sc= 0.545 K(o=0.54,f=-4.1!) USER MOD Single : A 22 LYS NZ :NH3+ 135:sc= 0.511 (180deg=0) USER MOD Single : A 27 MET CE :methyl 179:sc= 0 (180deg=-0.00226) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.0343 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -3.314 -4.030 6.775 1.00 0.00 N ATOM 24 CA ALA A 3 -4.755 -4.111 6.547 1.00 0.00 C ATOM 25 C ALA A 3 -5.405 -2.717 6.546 1.00 0.00 C ATOM 26 O ALA A 3 -6.118 -2.320 7.481 1.00 0.00 O ATOM 27 CB ALA A 3 -5.355 -5.083 7.558 1.00 0.00 C ATOM 0 HA ALA A 3 -4.962 -4.506 5.552 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.431 -5.154 7.400 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.904 -6.067 7.429 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.159 -4.724 8.568 1.00 0.00 H new ATOM 33 N ILE A 4 -5.135 -1.965 5.478 1.00 0.00 N ATOM 34 CA ILE A 4 -5.528 -0.568 5.289 1.00 0.00 C ATOM 35 C ILE A 4 -6.326 -0.421 4.006 1.00 0.00 C ATOM 36 O ILE A 4 -6.094 -1.146 3.030 1.00 0.00 O ATOM 37 CB ILE A 4 -4.317 0.391 5.260 1.00 0.00 C ATOM 38 CG1 ILE A 4 -3.261 -0.034 4.217 1.00 0.00 C ATOM 39 CG2 ILE A 4 -3.716 0.564 6.660 1.00 0.00 C ATOM 40 CD1 ILE A 4 -1.903 0.642 4.384 1.00 0.00 C ATOM 0 H ILE A 4 -4.611 -2.331 4.683 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.142 -0.292 6.146 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.681 1.367 4.941 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.125 -1.114 4.275 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.643 0.187 3.220 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.866 1.244 6.609 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.470 0.975 7.331 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.385 -0.404 7.036 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.222 0.286 3.611 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.021 1.722 4.295 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.495 0.401 5.366 1.00 0.00 H new ATOM 52 N SER A 5 -7.229 0.556 3.979 1.00 0.00 N ATOM 53 CA SER A 5 -7.993 0.813 2.772 1.00 0.00 C ATOM 54 C SER A 5 -7.100 1.383 1.664 1.00 0.00 C ATOM 55 O SER A 5 -6.295 2.308 1.830 1.00 0.00 O ATOM 56 CB SER A 5 -9.283 1.610 3.014 1.00 0.00 C ATOM 57 OG SER A 5 -9.111 3.007 2.951 1.00 0.00 O ATOM 0 H SER A 5 -7.444 1.169 4.765 1.00 0.00 H new ATOM 0 HA SER A 5 -8.356 -0.150 2.413 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.027 1.312 2.275 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.683 1.347 3.993 1.00 0.00 H new ATOM 0 HG SER A 5 -9.970 3.450 3.112 1.00 0.00 H new ATOM 63 N CYS A 6 -7.255 0.785 0.490 1.00 0.00 N ATOM 64 CA CYS A 6 -6.713 1.288 -0.774 1.00 0.00 C ATOM 65 C CYS A 6 -7.060 2.777 -0.982 1.00 0.00 C ATOM 66 O CYS A 6 -6.223 3.542 -1.456 1.00 0.00 O ATOM 67 CB CYS A 6 -7.308 0.462 -1.915 1.00 0.00 C ATOM 68 SG CYS A 6 -6.418 0.615 -3.480 1.00 0.00 S ATOM 0 H CYS A 6 -7.774 -0.086 0.383 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.627 1.198 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.324 -0.587 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.344 0.766 -2.067 1.00 0.00 H new ATOM 73 N VAL A 7 -8.246 3.217 -0.532 1.00 0.00 N ATOM 74 CA VAL A 7 -8.665 4.629 -0.515 1.00 0.00 C ATOM 75 C VAL A 7 -7.672 5.482 0.278 1.00 0.00 C ATOM 76 O VAL A 7 -7.061 6.389 -0.288 1.00 0.00 O ATOM 77 CB VAL A 7 -10.083 4.791 0.077 1.00 0.00 C ATOM 78 CG1 VAL A 7 -10.611 6.216 -0.110 1.00 0.00 C ATOM 79 CG2 VAL A 7 -11.095 3.827 -0.554 1.00 0.00 C ATOM 0 H VAL A 7 -8.957 2.587 -0.161 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.683 4.974 -1.549 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.982 4.563 1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.610 6.293 0.318 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.946 6.919 0.392 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.653 6.452 -1.173 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.075 3.982 -0.103 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.155 4.014 -1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.775 2.799 -0.382 1.00 0.00 H new ATOM 89 N GLY A 8 -7.464 5.149 1.558 1.00 0.00 N ATOM 90 CA GLY A 8 -6.537 5.797 2.498 1.00 0.00 C ATOM 91 C GLY A 8 -6.326 7.297 2.296 1.00 0.00 C ATOM 92 O GLY A 8 -7.271 8.090 2.272 1.00 0.00 O ATOM 0 H GLY A 8 -7.967 4.375 1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.904 5.634 3.511 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.570 5.300 2.426 1.00 0.00 H new ATOM 96 N SER A 9 -5.055 7.666 2.121 1.00 0.00 N ATOM 97 CA SER A 9 -4.631 9.006 1.673 1.00 0.00 C ATOM 98 C SER A 9 -3.861 8.899 0.336 1.00 0.00 C ATOM 99 O SER A 9 -4.361 9.401 -0.681 1.00 0.00 O ATOM 100 CB SER A 9 -3.905 9.708 2.828 1.00 0.00 C ATOM 101 OG SER A 9 -3.091 10.786 2.393 1.00 0.00 O ATOM 0 H SER A 9 -4.272 7.034 2.288 1.00 0.00 H new ATOM 0 HA SER A 9 -5.478 9.650 1.435 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.641 10.079 3.541 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.287 8.982 3.357 1.00 0.00 H new ATOM 0 HG SER A 9 -2.654 11.199 3.167 1.00 0.00 H new ATOM 107 N PRO A 10 -2.714 8.191 0.286 1.00 0.00 N ATOM 108 CA PRO A 10 -2.034 7.768 -0.948 1.00 0.00 C ATOM 109 C PRO A 10 -2.716 6.499 -1.513 1.00 0.00 C ATOM 110 O PRO A 10 -3.807 6.145 -1.057 1.00 0.00 O ATOM 111 CB PRO A 10 -0.587 7.545 -0.511 1.00 0.00 C ATOM 112 CG PRO A 10 -0.733 7.028 0.919 1.00 0.00 C ATOM 113 CD PRO A 10 -1.927 7.794 1.444 1.00 0.00 C ATOM 0 HA PRO A 10 -2.081 8.493 -1.760 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.079 6.823 -1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.008 8.467 -0.549 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.903 5.952 0.942 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.162 7.222 1.511 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.518 7.174 2.119 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.607 8.668 2.012 1.00 0.00 H new ATOM 121 N GLU A 11 -2.131 5.767 -2.469 1.00 0.00 N ATOM 122 CA GLU A 11 -2.767 4.570 -3.055 1.00 0.00 C ATOM 123 C GLU A 11 -2.465 3.268 -2.287 1.00 0.00 C ATOM 124 O GLU A 11 -3.382 2.680 -1.715 1.00 0.00 O ATOM 125 CB GLU A 11 -2.477 4.439 -4.557 1.00 0.00 C ATOM 126 CG GLU A 11 -3.009 5.626 -5.378 1.00 0.00 C ATOM 127 CD GLU A 11 -2.973 5.332 -6.884 1.00 0.00 C ATOM 128 OE1 GLU A 11 -3.969 4.785 -7.423 1.00 0.00 O ATOM 129 OE2 GLU A 11 -1.938 5.634 -7.529 1.00 0.00 O ATOM 0 H GLU A 11 -1.213 5.981 -2.858 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.840 4.727 -2.945 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.401 4.354 -4.707 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.925 3.517 -4.929 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.032 5.850 -5.075 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.412 6.513 -5.165 1.00 0.00 H new ATOM 136 N CYS A 12 -1.208 2.819 -2.181 1.00 0.00 N ATOM 137 CA CYS A 12 -0.886 1.595 -1.415 1.00 0.00 C ATOM 138 C CYS A 12 0.561 1.495 -0.874 1.00 0.00 C ATOM 139 O CYS A 12 0.716 1.431 0.347 1.00 0.00 O ATOM 140 CB CYS A 12 -1.309 0.360 -2.232 1.00 0.00 C ATOM 141 SG CYS A 12 -1.025 -1.269 -1.478 1.00 0.00 S ATOM 0 H CYS A 12 -0.402 3.274 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.468 1.647 -0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.372 0.449 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.781 0.388 -3.185 1.00 0.00 H new ATOM 146 N PRO A 13 1.636 1.548 -1.687 1.00 0.00 N ATOM 147 CA PRO A 13 2.993 1.311 -1.188 1.00 0.00 C ATOM 148 C PRO A 13 3.465 2.219 -0.032 1.00 0.00 C ATOM 149 O PRO A 13 4.105 1.695 0.886 1.00 0.00 O ATOM 150 CB PRO A 13 3.922 1.387 -2.401 1.00 0.00 C ATOM 151 CG PRO A 13 3.096 2.009 -3.528 1.00 0.00 C ATOM 152 CD PRO A 13 1.641 1.801 -3.117 1.00 0.00 C ATOM 0 HA PRO A 13 3.009 0.329 -0.715 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.801 1.993 -2.182 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.280 0.396 -2.681 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.325 3.068 -3.646 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.308 1.529 -4.483 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.043 2.681 -3.355 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.203 0.962 -3.659 1.00 0.00 H new ATOM 160 N PRO A 14 3.157 3.534 0.026 1.00 0.00 N ATOM 161 CA PRO A 14 3.755 4.409 1.044 1.00 0.00 C ATOM 162 C PRO A 14 3.116 4.265 2.436 1.00 0.00 C ATOM 163 O PRO A 14 3.748 4.584 3.439 1.00 0.00 O ATOM 164 CB PRO A 14 3.598 5.826 0.492 1.00 0.00 C ATOM 165 CG PRO A 14 2.297 5.717 -0.294 1.00 0.00 C ATOM 166 CD PRO A 14 2.361 4.328 -0.910 1.00 0.00 C ATOM 0 HA PRO A 14 4.798 4.141 1.212 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.533 6.569 1.287 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.436 6.112 -0.144 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.428 5.828 0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.225 6.491 -1.058 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.364 3.906 -1.036 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.823 4.355 -1.897 1.00 0.00 H new ATOM 174 N LYS A 15 1.873 3.773 2.514 1.00 0.00 N ATOM 175 CA LYS A 15 1.075 3.661 3.754 1.00 0.00 C ATOM 176 C LYS A 15 1.334 2.365 4.541 1.00 0.00 C ATOM 177 O LYS A 15 1.060 2.329 5.740 1.00 0.00 O ATOM 178 CB LYS A 15 -0.413 3.928 3.442 1.00 0.00 C ATOM 179 CG LYS A 15 -0.949 3.081 2.278 1.00 0.00 C ATOM 180 CD LYS A 15 -2.476 3.062 2.124 1.00 0.00 C ATOM 181 CE LYS A 15 -2.929 4.217 1.241 1.00 0.00 C ATOM 182 NZ LYS A 15 -4.196 3.924 0.555 1.00 0.00 N ATOM 0 H LYS A 15 1.374 3.430 1.693 1.00 0.00 H new ATOM 0 HA LYS A 15 1.409 4.436 4.444 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.006 3.725 4.334 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.544 4.984 3.205 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.512 3.451 1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.601 2.056 2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.793 2.115 1.688 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.949 3.136 3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.045 5.114 1.849 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.158 4.432 0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.537 4.781 0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.045 3.171 -0.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.904 3.613 1.251 1.00 0.00 H new ATOM 196 N CYS A 16 1.922 1.339 3.912 1.00 0.00 N ATOM 197 CA CYS A 16 2.184 0.025 4.524 1.00 0.00 C ATOM 198 C CYS A 16 3.104 0.053 5.764 1.00 0.00 C ATOM 199 O CYS A 16 2.940 -0.784 6.652 1.00 0.00 O ATOM 200 CB CYS A 16 2.775 -0.907 3.453 1.00 0.00 C ATOM 201 SG CYS A 16 1.562 -1.503 2.254 1.00 0.00 S ATOM 0 H CYS A 16 2.236 1.398 2.943 1.00 0.00 H new ATOM 0 HA CYS A 16 1.225 -0.339 4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.567 -0.379 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.237 -1.763 3.945 1.00 0.00 H new ATOM 206 N ARG A 17 4.054 0.994 5.835 1.00 0.00 N ATOM 207 CA ARG A 17 4.983 1.234 6.957 1.00 0.00 C ATOM 208 C ARG A 17 5.468 2.686 6.949 1.00 0.00 C ATOM 209 O ARG A 17 5.279 3.371 5.948 1.00 0.00 O ATOM 210 CB ARG A 17 6.164 0.251 6.882 1.00 0.00 C ATOM 211 CG ARG A 17 6.990 0.366 5.593 1.00 0.00 C ATOM 212 CD ARG A 17 8.234 -0.521 5.587 1.00 0.00 C ATOM 213 NE ARG A 17 7.932 -1.963 5.716 1.00 0.00 N ATOM 214 CZ ARG A 17 8.636 -2.964 5.220 1.00 0.00 C ATOM 215 NH1 ARG A 17 9.766 -2.812 4.604 1.00 0.00 N ATOM 216 NH2 ARG A 17 8.212 -4.181 5.338 1.00 0.00 N ATOM 0 H ARG A 17 4.207 1.649 5.068 1.00 0.00 H new ATOM 0 HA ARG A 17 4.457 1.064 7.897 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.819 0.419 7.737 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.783 -0.767 6.968 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.361 0.102 4.743 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.293 1.404 5.456 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.784 -0.355 4.661 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.889 -0.221 6.405 1.00 0.00 H new ATOM 0 HE ARG A 17 7.094 -2.210 6.242 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.158 -1.878 4.481 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.263 -3.626 4.243 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.331 -4.370 5.816 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.759 -4.951 4.953 1.00 0.00 H new ATOM 230 N ALA A 18 6.136 3.137 8.010 1.00 0.00 N ATOM 231 CA ALA A 18 6.559 4.531 8.193 1.00 0.00 C ATOM 232 C ALA A 18 7.338 5.113 6.991 1.00 0.00 C ATOM 233 O ALA A 18 6.933 6.130 6.423 1.00 0.00 O ATOM 234 CB ALA A 18 7.386 4.592 9.481 1.00 0.00 C ATOM 0 H ALA A 18 6.406 2.532 8.786 1.00 0.00 H new ATOM 0 HA ALA A 18 5.670 5.158 8.265 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.719 5.616 9.651 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.774 4.265 10.322 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.254 3.939 9.388 1.00 0.00 H new ATOM 240 N GLN A 19 8.392 4.421 6.549 1.00 0.00 N ATOM 241 CA GLN A 19 9.210 4.755 5.370 1.00 0.00 C ATOM 242 C GLN A 19 8.625 4.282 4.025 1.00 0.00 C ATOM 243 O GLN A 19 9.248 4.465 2.980 1.00 0.00 O ATOM 244 CB GLN A 19 10.647 4.249 5.561 1.00 0.00 C ATOM 245 CG GLN A 19 10.783 2.722 5.634 1.00 0.00 C ATOM 246 CD GLN A 19 10.598 2.148 7.037 1.00 0.00 C ATOM 247 OE1 GLN A 19 9.490 2.009 7.545 1.00 0.00 O ATOM 248 NE2 GLN A 19 11.660 1.815 7.732 1.00 0.00 N ATOM 0 H GLN A 19 8.716 3.576 7.020 1.00 0.00 H new ATOM 0 HA GLN A 19 9.209 5.843 5.305 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.260 4.616 4.738 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.051 4.681 6.477 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.048 2.270 4.968 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.768 2.437 5.263 1.00 0.00 H new ATOM 0 HE21 GLN A 19 12.590 1.923 7.326 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.556 1.448 8.678 1.00 0.00 H new ATOM 257 N GLY A 20 7.458 3.638 4.050 1.00 0.00 N ATOM 258 CA GLY A 20 6.815 2.994 2.909 1.00 0.00 C ATOM 259 C GLY A 20 7.540 1.770 2.341 1.00 0.00 C ATOM 260 O GLY A 20 8.681 1.466 2.687 1.00 0.00 O ATOM 0 H GLY A 20 6.912 3.548 4.907 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.810 2.693 3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.707 3.731 2.113 1.00 0.00 H new ATOM 264 N CYS A 21 6.822 1.042 1.488 1.00 0.00 N ATOM 265 CA CYS A 21 7.259 -0.191 0.835 1.00 0.00 C ATOM 266 C CYS A 21 7.602 -0.028 -0.654 1.00 0.00 C ATOM 267 O CYS A 21 7.037 0.819 -1.346 1.00 0.00 O ATOM 268 CB CYS A 21 6.175 -1.255 1.008 1.00 0.00 C ATOM 269 SG CYS A 21 6.240 -2.055 2.622 1.00 0.00 S ATOM 0 H CYS A 21 5.874 1.308 1.220 1.00 0.00 H new ATOM 0 HA CYS A 21 8.188 -0.491 1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.196 -0.796 0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.283 -2.009 0.228 1.00 0.00 H new ATOM 274 N LYS A 22 8.466 -0.917 -1.162 1.00 0.00 N ATOM 275 CA LYS A 22 8.948 -0.956 -2.560 1.00 0.00 C ATOM 276 C LYS A 22 7.833 -0.903 -3.619 1.00 0.00 C ATOM 277 O LYS A 22 7.919 -0.118 -4.559 1.00 0.00 O ATOM 278 CB LYS A 22 9.807 -2.213 -2.795 1.00 0.00 C ATOM 279 CG LYS A 22 10.978 -2.384 -1.814 1.00 0.00 C ATOM 280 CD LYS A 22 11.980 -3.421 -2.327 1.00 0.00 C ATOM 281 CE LYS A 22 13.199 -3.589 -1.413 1.00 0.00 C ATOM 282 NZ LYS A 22 12.932 -4.472 -0.252 1.00 0.00 N ATOM 0 H LYS A 22 8.868 -1.661 -0.592 1.00 0.00 H new ATOM 0 HA LYS A 22 9.540 -0.049 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.166 -3.092 -2.730 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.203 -2.181 -3.810 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.481 -1.427 -1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.598 -2.692 -0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.477 -4.382 -2.430 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.318 -3.129 -3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.027 -3.998 -1.992 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.515 -2.610 -1.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.723 -5.136 -0.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.831 -3.895 0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.054 -5.005 -0.416 1.00 0.00 H new ATOM 296 N ASN A 23 6.787 -1.723 -3.471 1.00 0.00 N ATOM 297 CA ASN A 23 5.602 -1.737 -4.339 1.00 0.00 C ATOM 298 C ASN A 23 4.371 -2.286 -3.593 1.00 0.00 C ATOM 299 O ASN A 23 4.507 -2.992 -2.588 1.00 0.00 O ATOM 300 CB ASN A 23 5.877 -2.579 -5.599 1.00 0.00 C ATOM 301 CG ASN A 23 4.931 -2.244 -6.738 1.00 0.00 C ATOM 302 OD1 ASN A 23 3.906 -2.878 -6.926 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.207 -1.203 -7.481 1.00 0.00 N ATOM 0 H ASN A 23 6.739 -2.415 -2.723 1.00 0.00 H new ATOM 0 HA ASN A 23 5.388 -0.710 -4.634 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.905 -2.416 -5.924 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.784 -3.637 -5.353 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.564 -0.919 -8.220 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.065 -0.675 -7.321 1.00 0.00 H new ATOM 310 N GLY A 24 3.179 -1.994 -4.113 1.00 0.00 N ATOM 311 CA GLY A 24 1.902 -2.480 -3.582 1.00 0.00 C ATOM 312 C GLY A 24 0.684 -2.062 -4.415 1.00 0.00 C ATOM 313 O GLY A 24 0.689 -1.009 -5.064 1.00 0.00 O ATOM 0 H GLY A 24 3.070 -1.399 -4.934 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.934 -3.568 -3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.778 -2.110 -2.564 1.00 0.00 H new ATOM 317 N LYS A 25 -0.352 -2.910 -4.411 1.00 0.00 N ATOM 318 CA LYS A 25 -1.559 -2.838 -5.260 1.00 0.00 C ATOM 319 C LYS A 25 -2.806 -3.347 -4.511 1.00 0.00 C ATOM 320 O LYS A 25 -2.706 -3.755 -3.355 1.00 0.00 O ATOM 321 CB LYS A 25 -1.277 -3.641 -6.547 1.00 0.00 C ATOM 322 CG LYS A 25 -0.352 -2.861 -7.500 1.00 0.00 C ATOM 323 CD LYS A 25 -0.118 -3.557 -8.846 1.00 0.00 C ATOM 324 CE LYS A 25 0.780 -2.707 -9.759 1.00 0.00 C ATOM 325 NZ LYS A 25 2.143 -2.534 -9.201 1.00 0.00 N ATOM 0 H LYS A 25 -0.377 -3.712 -3.781 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.778 -1.803 -5.521 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.817 -4.595 -6.290 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.217 -3.866 -7.051 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.781 -1.876 -7.681 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.609 -2.705 -7.011 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.344 -4.530 -8.680 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.074 -3.737 -9.337 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.848 -3.178 -10.740 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.323 -1.729 -9.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.302 -1.531 -8.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.238 -3.101 -8.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.847 -2.849 -9.899 1.00 0.00 H new ATOM 339 N CYS A 26 -3.980 -3.286 -5.144 1.00 0.00 N ATOM 340 CA CYS A 26 -5.275 -3.591 -4.516 1.00 0.00 C ATOM 341 C CYS A 26 -6.114 -4.630 -5.302 1.00 0.00 C ATOM 342 O CYS A 26 -5.800 -4.969 -6.450 1.00 0.00 O ATOM 343 CB CYS A 26 -6.032 -2.267 -4.320 1.00 0.00 C ATOM 344 SG CYS A 26 -5.122 -0.954 -3.451 1.00 0.00 S ATOM 0 H CYS A 26 -4.062 -3.019 -6.125 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.092 -4.066 -3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.327 -1.891 -5.300 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.949 -2.473 -3.768 1.00 0.00 H new ATOM 349 N MET A 27 -7.175 -5.153 -4.674 1.00 0.00 N ATOM 350 CA MET A 27 -8.154 -6.104 -5.241 1.00 0.00 C ATOM 351 C MET A 27 -9.605 -5.734 -4.858 1.00 0.00 C ATOM 352 O MET A 27 -10.484 -5.631 -5.717 1.00 0.00 O ATOM 353 CB MET A 27 -7.849 -7.536 -4.746 1.00 0.00 C ATOM 354 CG MET A 27 -6.402 -7.991 -4.981 1.00 0.00 C ATOM 355 SD MET A 27 -6.014 -9.673 -4.422 1.00 0.00 S ATOM 356 CE MET A 27 -6.869 -10.669 -5.675 1.00 0.00 C ATOM 0 H MET A 27 -7.389 -4.915 -3.706 1.00 0.00 H new ATOM 0 HA MET A 27 -8.064 -6.054 -6.326 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.067 -7.593 -3.680 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.522 -8.232 -5.247 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.186 -7.922 -6.047 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.733 -7.295 -4.475 1.00 0.00 H new ATOM 0 HE1 MET A 27 -6.705 -11.727 -5.472 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.937 -10.455 -5.643 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.479 -10.424 -6.663 1.00 0.00 H new ATOM 366 N ASN A 28 -9.849 -5.521 -3.562 1.00 0.00 N ATOM 367 CA ASN A 28 -11.150 -5.333 -2.915 1.00 0.00 C ATOM 368 C ASN A 28 -11.065 -4.132 -1.946 1.00 0.00 C ATOM 369 O ASN A 28 -11.213 -4.272 -0.731 1.00 0.00 O ATOM 370 CB ASN A 28 -11.507 -6.671 -2.239 1.00 0.00 C ATOM 371 CG ASN A 28 -12.898 -6.735 -1.632 1.00 0.00 C ATOM 372 OD1 ASN A 28 -13.766 -5.899 -1.847 1.00 0.00 O ATOM 373 ND2 ASN A 28 -13.161 -7.758 -0.858 1.00 0.00 N ATOM 0 H ASN A 28 -9.085 -5.472 -2.888 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.948 -5.087 -3.615 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.412 -7.469 -2.975 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.776 -6.871 -1.456 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -14.085 -7.855 -0.438 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.442 -8.458 -0.675 1.00 0.00 H new ATOM 380 N ARG A 29 -10.687 -2.964 -2.487 1.00 0.00 N ATOM 381 CA ARG A 29 -10.327 -1.710 -1.799 1.00 0.00 C ATOM 382 C ARG A 29 -9.467 -1.841 -0.527 1.00 0.00 C ATOM 383 O ARG A 29 -9.534 -0.999 0.372 1.00 0.00 O ATOM 384 CB ARG A 29 -11.551 -0.786 -1.701 1.00 0.00 C ATOM 385 CG ARG A 29 -12.764 -1.401 -0.994 1.00 0.00 C ATOM 386 CD ARG A 29 -13.879 -0.365 -0.863 1.00 0.00 C ATOM 387 NE ARG A 29 -14.520 -0.024 -2.151 1.00 0.00 N ATOM 388 CZ ARG A 29 -15.645 -0.515 -2.642 1.00 0.00 C ATOM 389 NH1 ARG A 29 -16.357 -1.410 -2.018 1.00 0.00 N ATOM 390 NH2 ARG A 29 -16.103 -0.094 -3.786 1.00 0.00 N ATOM 0 H ARG A 29 -10.619 -2.861 -3.500 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.600 -1.207 -2.436 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.262 0.122 -1.173 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.846 -0.489 -2.707 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.123 -2.263 -1.556 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.475 -1.762 -0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.637 -0.743 -0.178 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.471 0.542 -0.418 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.040 0.668 -2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.053 -1.762 -1.110 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -17.219 -1.759 -2.437 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -15.593 0.618 -4.308 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.972 -0.477 -4.160 1.00 0.00 H new ATOM 404 N LYS A 30 -8.570 -2.832 -0.487 1.00 0.00 N ATOM 405 CA LYS A 30 -7.565 -3.087 0.572 1.00 0.00 C ATOM 406 C LYS A 30 -6.152 -3.171 -0.013 1.00 0.00 C ATOM 407 O LYS A 30 -5.999 -3.588 -1.158 1.00 0.00 O ATOM 408 CB LYS A 30 -7.936 -4.385 1.301 1.00 0.00 C ATOM 409 CG LYS A 30 -9.048 -4.159 2.335 1.00 0.00 C ATOM 410 CD LYS A 30 -9.661 -5.472 2.832 1.00 0.00 C ATOM 411 CE LYS A 30 -8.624 -6.469 3.365 1.00 0.00 C ATOM 412 NZ LYS A 30 -9.278 -7.701 3.858 1.00 0.00 N ATOM 0 H LYS A 30 -8.516 -3.524 -1.234 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.568 -2.258 1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.261 -5.130 0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.054 -4.788 1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.644 -3.606 3.183 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.830 -3.540 1.894 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.381 -5.252 3.621 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.214 -5.937 2.016 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.916 -6.720 2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.052 -6.009 4.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.555 -8.359 4.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.936 -7.461 4.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.803 -8.150 3.081 1.00 0.00 H new ATOM 426 N CYS A 31 -5.129 -2.781 0.744 1.00 0.00 N ATOM 427 CA CYS A 31 -3.761 -2.661 0.223 1.00 0.00 C ATOM 428 C CYS A 31 -2.914 -3.919 0.460 1.00 0.00 C ATOM 429 O CYS A 31 -2.801 -4.415 1.585 1.00 0.00 O ATOM 430 CB CYS A 31 -3.142 -1.400 0.828 1.00 0.00 C ATOM 431 SG CYS A 31 -1.384 -1.091 0.523 1.00 0.00 S ATOM 0 H CYS A 31 -5.219 -2.539 1.731 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.791 -2.569 -0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.702 -0.541 0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.293 -1.438 1.907 1.00 0.00 H new ATOM 436 N LYS A 32 -2.276 -4.402 -0.610 1.00 0.00 N ATOM 437 CA LYS A 32 -1.322 -5.511 -0.602 1.00 0.00 C ATOM 438 C LYS A 32 0.061 -5.025 -1.035 1.00 0.00 C ATOM 439 O LYS A 32 0.286 -4.785 -2.220 1.00 0.00 O ATOM 440 CB LYS A 32 -1.851 -6.666 -1.466 1.00 0.00 C ATOM 441 CG LYS A 32 -3.122 -7.293 -0.856 1.00 0.00 C ATOM 442 CD LYS A 32 -3.448 -8.699 -1.383 1.00 0.00 C ATOM 443 CE LYS A 32 -2.407 -9.726 -0.911 1.00 0.00 C ATOM 444 NZ LYS A 32 -2.812 -11.116 -1.222 1.00 0.00 N ATOM 0 H LYS A 32 -2.417 -4.014 -1.543 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.213 -5.897 0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.070 -6.300 -2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.080 -7.430 -1.566 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.006 -7.341 0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.969 -6.637 -1.057 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.439 -8.998 -1.040 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.479 -8.683 -2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.449 -9.514 -1.385 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.260 -9.624 0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.080 -11.774 -0.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.713 -11.329 -0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.927 -11.222 -2.250 1.00 0.00 H new ATOM 458 N CYS A 33 0.981 -4.872 -0.082 1.00 0.00 N ATOM 459 CA CYS A 33 2.396 -4.607 -0.363 1.00 0.00 C ATOM 460 C CYS A 33 3.135 -5.908 -0.723 1.00 0.00 C ATOM 461 O CYS A 33 2.936 -6.936 -0.074 1.00 0.00 O ATOM 462 CB CYS A 33 3.028 -3.809 0.783 1.00 0.00 C ATOM 463 SG CYS A 33 2.672 -2.035 0.632 1.00 0.00 S ATOM 0 H CYS A 33 0.766 -4.928 0.913 1.00 0.00 H new ATOM 0 HA CYS A 33 2.486 -3.974 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.650 -4.177 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.107 -3.966 0.786 1.00 0.00 H new ATOM 468 N TYR A 34 3.976 -5.853 -1.763 1.00 0.00 N ATOM 469 CA TYR A 34 4.534 -7.047 -2.417 1.00 0.00 C ATOM 470 C TYR A 34 5.968 -7.464 -2.027 1.00 0.00 C ATOM 471 O TYR A 34 6.203 -8.645 -1.754 1.00 0.00 O ATOM 472 CB TYR A 34 4.517 -6.823 -3.943 1.00 0.00 C ATOM 473 CG TYR A 34 3.201 -6.698 -4.699 1.00 0.00 C ATOM 474 CD1 TYR A 34 1.949 -7.028 -4.136 1.00 0.00 C ATOM 475 CD2 TYR A 34 3.272 -6.329 -6.057 1.00 0.00 C ATOM 476 CE1 TYR A 34 0.789 -7.031 -4.943 1.00 0.00 C ATOM 477 CE2 TYR A 34 2.125 -6.372 -6.871 1.00 0.00 C ATOM 478 CZ TYR A 34 0.886 -6.752 -6.323 1.00 0.00 C ATOM 479 OH TYR A 34 -0.202 -6.879 -7.130 1.00 0.00 O ATOM 0 H TYR A 34 4.291 -4.976 -2.178 1.00 0.00 H new ATOM 0 HA TYR A 34 3.896 -7.860 -2.071 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.087 -5.915 -4.139 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.068 -7.648 -4.394 1.00 0.00 H new ATOM 0 HD1 TYR A 34 1.878 -7.278 -3.088 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.215 -6.010 -6.477 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -0.173 -7.247 -4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.196 -6.113 -7.917 1.00 0.00 H new ATOM 0 HH TYR A 34 0.044 -6.646 -8.050 1.00 0.00 H new ATOM 489 N TYR A 35 6.930 -6.528 -2.056 1.00 0.00 N ATOM 490 CA TYR A 35 8.385 -6.813 -2.017 1.00 0.00 C ATOM 491 C TYR A 35 9.164 -6.237 -0.814 1.00 0.00 C ATOM 492 O TYR A 35 10.357 -5.952 -0.930 1.00 0.00 O ATOM 493 CB TYR A 35 9.016 -6.381 -3.360 1.00 0.00 C ATOM 494 CG TYR A 35 8.263 -6.757 -4.628 1.00 0.00 C ATOM 495 CD1 TYR A 35 7.872 -8.090 -4.865 1.00 0.00 C ATOM 496 CD2 TYR A 35 7.963 -5.765 -5.586 1.00 0.00 C ATOM 497 CE1 TYR A 35 7.152 -8.420 -6.029 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.242 -6.093 -6.750 1.00 0.00 C ATOM 499 CZ TYR A 35 6.821 -7.423 -6.969 1.00 0.00 C ATOM 500 OH TYR A 35 6.108 -7.750 -8.082 1.00 0.00 O ATOM 0 H TYR A 35 6.721 -5.531 -2.108 1.00 0.00 H new ATOM 0 HA TYR A 35 8.472 -7.889 -1.869 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.136 -5.298 -3.345 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.016 -6.811 -3.419 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.125 -8.860 -4.152 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.289 -4.748 -5.425 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.852 -9.443 -6.203 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.011 -5.327 -7.476 1.00 0.00 H new ATOM 0 HH TYR A 35 5.964 -6.947 -8.625 1.00 0.00 H new ATOM 510 N CYS A 36 8.510 -6.006 0.325 1.00 0.00 N ATOM 511 CA CYS A 36 9.078 -5.303 1.473 1.00 0.00 C ATOM 512 C CYS A 36 8.981 -6.083 2.797 1.00 0.00 C ATOM 513 O CYS A 36 8.092 -6.957 2.933 1.00 0.00 O ATOM 514 CB CYS A 36 8.386 -3.943 1.509 1.00 0.00 C ATOM 515 SG CYS A 36 6.682 -3.978 2.138 1.00 0.00 S ATOM 516 OXT CYS A 36 9.790 -5.814 3.714 1.00 0.00 O ATOM 0 H CYS A 36 7.548 -6.310 0.477 1.00 0.00 H new ATOM 0 HA CYS A 36 10.156 -5.188 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.974 -3.267 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.379 -3.527 0.502 1.00 0.00 H new