USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.466 (180deg=-0.466) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.514 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.134 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -82:sc= -2.48! USER MOD Single : A 17 GLN : amide:sc= -0.798 K(o=-0.8,f=-4!) USER MOD Single : A 20 THR OG1 : rot -24:sc= 0.458 USER MOD Single : A 22 SER OG : rot -120:sc= -0.446 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc=-0.00172 K(o=-0.0017,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.068 6.772 4.883 1.00 0.00 N ATOM 2 CA GLY A 1 2.453 7.741 4.001 1.00 0.00 C ATOM 3 C GLY A 1 3.149 7.850 2.652 1.00 0.00 C ATOM 4 O GLY A 1 2.894 8.788 1.897 1.00 0.00 O ATOM 0 H2 GLY A 1 2.549 6.744 5.784 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.410 7.468 3.843 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.458 8.718 4.485 1.00 0.00 H new ATOM 8 N LEU A 2 4.005 6.882 2.330 1.00 0.00 N ATOM 9 CA LEU A 2 4.716 6.881 1.055 1.00 0.00 C ATOM 10 C LEU A 2 4.364 5.638 0.247 1.00 0.00 C ATOM 11 O LEU A 2 4.508 4.512 0.728 1.00 0.00 O ATOM 12 CB LEU A 2 6.238 6.944 1.264 1.00 0.00 C ATOM 13 CG LEU A 2 6.826 8.332 1.554 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.344 9.347 0.530 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.491 8.790 2.965 1.00 0.00 C ATOM 0 H LEU A 2 4.222 6.090 2.934 1.00 0.00 H new ATOM 0 HA LEU A 2 4.404 7.769 0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.498 6.282 2.090 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.723 6.546 0.373 1.00 0.00 H new ATOM 0 HG LEU A 2 7.911 8.256 1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.773 10.323 0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.656 9.035 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.257 9.412 0.566 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.922 9.776 3.139 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.409 8.840 3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.902 8.082 3.685 1.00 0.00 H new ATOM 27 N PRO A 3 3.900 5.826 -0.997 1.00 0.00 N ATOM 28 CA PRO A 3 3.520 4.724 -1.890 1.00 0.00 C ATOM 29 C PRO A 3 4.729 4.008 -2.490 1.00 0.00 C ATOM 30 O PRO A 3 4.806 3.801 -3.700 1.00 0.00 O ATOM 31 CB PRO A 3 2.720 5.429 -2.984 1.00 0.00 C ATOM 32 CG PRO A 3 3.291 6.802 -3.042 1.00 0.00 C ATOM 33 CD PRO A 3 3.709 7.143 -1.636 1.00 0.00 C ATOM 0 HA PRO A 3 2.968 3.944 -1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.821 4.917 -3.941 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.657 5.452 -2.745 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.142 6.841 -3.722 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.554 7.515 -3.413 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.627 7.731 -1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.947 7.730 -1.123 1.00 0.00 H new ATOM 41 N VAL A 4 5.670 3.631 -1.642 1.00 0.00 N ATOM 42 CA VAL A 4 6.873 2.948 -2.095 1.00 0.00 C ATOM 43 C VAL A 4 6.812 1.457 -1.799 1.00 0.00 C ATOM 44 O VAL A 4 7.831 0.803 -1.571 1.00 0.00 O ATOM 45 CB VAL A 4 8.137 3.541 -1.453 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.468 4.893 -2.067 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.974 3.665 0.056 1.00 0.00 C ATOM 0 H VAL A 4 5.626 3.786 -0.635 1.00 0.00 H new ATOM 0 HA VAL A 4 6.924 3.094 -3.174 1.00 0.00 H new ATOM 0 HB VAL A 4 8.966 2.861 -1.650 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.366 5.295 -1.598 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.639 4.775 -3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.636 5.579 -1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.882 4.087 0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.130 4.317 0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.793 2.679 0.485 1.00 0.00 H new ATOM 57 N CYS A 5 5.611 0.928 -1.823 1.00 0.00 N ATOM 58 CA CYS A 5 5.392 -0.488 -1.580 1.00 0.00 C ATOM 59 C CYS A 5 5.257 -1.217 -2.909 1.00 0.00 C ATOM 60 O CYS A 5 5.680 -2.360 -3.052 1.00 0.00 O ATOM 61 CB CYS A 5 4.145 -0.700 -0.726 1.00 0.00 C ATOM 62 SG CYS A 5 4.064 0.394 0.730 1.00 0.00 S ATOM 0 H CYS A 5 4.760 1.459 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 5 6.246 -0.891 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.261 -0.537 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.115 -1.737 -0.393 1.00 0.00 H new ATOM 67 N GLY A 6 4.672 -0.524 -3.881 1.00 0.00 N ATOM 68 CA GLY A 6 4.486 -1.090 -5.203 1.00 0.00 C ATOM 69 C GLY A 6 3.352 -2.093 -5.258 1.00 0.00 C ATOM 70 O GLY A 6 3.385 -3.030 -6.051 1.00 0.00 O ATOM 0 H GLY A 6 4.321 0.428 -3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.289 -0.287 -5.913 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.410 -1.575 -5.519 1.00 0.00 H new ATOM 74 N GLU A 7 2.337 -1.889 -4.426 1.00 0.00 N ATOM 75 CA GLU A 7 1.188 -2.783 -4.398 1.00 0.00 C ATOM 76 C GLU A 7 -0.104 -1.994 -4.382 1.00 0.00 C ATOM 77 O GLU A 7 -0.190 -0.929 -3.761 1.00 0.00 O ATOM 78 CB GLU A 7 1.189 -3.680 -3.158 1.00 0.00 C ATOM 79 CG GLU A 7 2.523 -4.327 -2.837 1.00 0.00 C ATOM 80 CD GLU A 7 2.430 -5.234 -1.629 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.998 -4.756 -0.554 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.788 -6.418 -1.743 1.00 0.00 O ATOM 0 H GLU A 7 2.287 -1.114 -3.764 1.00 0.00 H new ATOM 0 HA GLU A 7 1.259 -3.398 -5.295 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.873 -3.088 -2.299 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.445 -4.465 -3.295 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.865 -4.902 -3.698 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.268 -3.553 -2.654 1.00 0.00 H new ATOM 89 N THR A 8 -1.119 -2.547 -5.015 1.00 0.00 N ATOM 90 CA THR A 8 -2.430 -1.942 -5.023 1.00 0.00 C ATOM 91 C THR A 8 -3.257 -2.621 -3.946 1.00 0.00 C ATOM 92 O THR A 8 -3.080 -3.811 -3.690 1.00 0.00 O ATOM 93 CB THR A 8 -3.129 -2.071 -6.385 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.057 -3.425 -6.853 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.503 -1.138 -7.411 1.00 0.00 C ATOM 0 H THR A 8 -1.057 -3.423 -5.534 1.00 0.00 H new ATOM 0 HA THR A 8 -2.327 -0.874 -4.830 1.00 0.00 H new ATOM 0 HB THR A 8 -4.174 -1.790 -6.255 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.507 -3.496 -7.721 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.017 -1.250 -8.366 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.594 -0.107 -7.069 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.449 -1.388 -7.535 1.00 0.00 H new ATOM 103 N CYS A 9 -4.130 -1.889 -3.290 1.00 0.00 N ATOM 104 CA CYS A 9 -4.913 -2.494 -2.227 1.00 0.00 C ATOM 105 C CYS A 9 -6.405 -2.266 -2.416 1.00 0.00 C ATOM 106 O CYS A 9 -7.144 -2.083 -1.454 1.00 0.00 O ATOM 107 CB CYS A 9 -4.443 -1.979 -0.862 1.00 0.00 C ATOM 108 SG CYS A 9 -5.051 -0.324 -0.403 1.00 0.00 S ATOM 0 H CYS A 9 -4.315 -0.901 -3.464 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.752 -3.571 -2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.757 -2.689 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.353 -1.963 -0.854 1.00 0.00 H new ATOM 113 N THR A 10 -6.859 -2.318 -3.660 1.00 0.00 N ATOM 114 CA THR A 10 -8.276 -2.147 -3.945 1.00 0.00 C ATOM 115 C THR A 10 -9.080 -3.272 -3.295 1.00 0.00 C ATOM 116 O THR A 10 -10.228 -3.084 -2.901 1.00 0.00 O ATOM 117 CB THR A 10 -8.559 -2.088 -5.464 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.948 -1.824 -5.697 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.156 -3.380 -6.162 1.00 0.00 C ATOM 0 H THR A 10 -6.274 -2.476 -4.480 1.00 0.00 H new ATOM 0 HA THR A 10 -8.586 -1.191 -3.522 1.00 0.00 H new ATOM 0 HB THR A 10 -7.958 -1.279 -5.880 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.117 -1.787 -6.662 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.370 -3.300 -7.228 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.090 -3.554 -6.018 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.719 -4.212 -5.740 1.00 0.00 H new ATOM 127 N LEU A 11 -8.450 -4.437 -3.175 1.00 0.00 N ATOM 128 CA LEU A 11 -9.076 -5.600 -2.555 1.00 0.00 C ATOM 129 C LEU A 11 -8.972 -5.529 -1.030 1.00 0.00 C ATOM 130 O LEU A 11 -9.458 -6.411 -0.327 1.00 0.00 O ATOM 131 CB LEU A 11 -8.424 -6.889 -3.064 1.00 0.00 C ATOM 132 CG LEU A 11 -8.543 -7.128 -4.571 1.00 0.00 C ATOM 133 CD1 LEU A 11 -7.814 -8.404 -4.965 1.00 0.00 C ATOM 134 CD2 LEU A 11 -10.005 -7.200 -4.986 1.00 0.00 C ATOM 0 H LEU A 11 -7.498 -4.601 -3.502 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.131 -5.602 -2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.367 -6.873 -2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.872 -7.735 -2.542 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.079 -6.290 -5.091 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.908 -8.560 -6.040 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.760 -8.317 -4.702 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.251 -9.251 -4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.070 -7.370 -6.061 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.493 -8.020 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.501 -6.262 -4.737 1.00 0.00 H new ATOM 146 N GLY A 12 -8.331 -4.476 -0.529 1.00 0.00 N ATOM 147 CA GLY A 12 -8.171 -4.310 0.902 1.00 0.00 C ATOM 148 C GLY A 12 -7.109 -5.227 1.477 1.00 0.00 C ATOM 149 O GLY A 12 -7.334 -5.910 2.474 1.00 0.00 O ATOM 0 H GLY A 12 -7.919 -3.733 -1.093 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.908 -3.274 1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.123 -4.506 1.396 1.00 0.00 H new ATOM 153 N THR A 13 -5.946 -5.249 0.842 1.00 0.00 N ATOM 154 CA THR A 13 -4.845 -6.092 1.290 1.00 0.00 C ATOM 155 C THR A 13 -3.505 -5.466 0.911 1.00 0.00 C ATOM 156 O THR A 13 -3.409 -4.750 -0.081 1.00 0.00 O ATOM 157 CB THR A 13 -4.921 -7.504 0.673 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.287 -7.900 0.501 1.00 0.00 O ATOM 159 CG2 THR A 13 -4.212 -8.521 1.557 1.00 0.00 C ATOM 0 H THR A 13 -5.739 -4.692 0.013 1.00 0.00 H new ATOM 0 HA THR A 13 -4.928 -6.175 2.374 1.00 0.00 H new ATOM 0 HB THR A 13 -4.426 -7.471 -0.298 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.321 -8.797 0.107 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.279 -9.509 1.101 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.164 -8.242 1.665 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.685 -8.542 2.539 1.00 0.00 H new ATOM 167 N CYS A 14 -2.483 -5.763 1.701 1.00 0.00 N ATOM 168 CA CYS A 14 -1.135 -5.270 1.480 1.00 0.00 C ATOM 169 C CYS A 14 -0.159 -6.313 1.990 1.00 0.00 C ATOM 170 O CYS A 14 -0.332 -6.844 3.089 1.00 0.00 O ATOM 171 CB CYS A 14 -0.897 -3.939 2.207 1.00 0.00 C ATOM 172 SG CYS A 14 -1.889 -2.542 1.582 1.00 0.00 S ATOM 0 H CYS A 14 -2.570 -6.361 2.523 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.991 -5.093 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.113 -4.075 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.159 -3.681 2.128 1.00 0.00 H new ATOM 177 N TYR A 15 0.833 -6.628 1.187 1.00 0.00 N ATOM 178 CA TYR A 15 1.821 -7.634 1.548 1.00 0.00 C ATOM 179 C TYR A 15 3.123 -6.990 2.008 1.00 0.00 C ATOM 180 O TYR A 15 3.933 -7.627 2.684 1.00 0.00 O ATOM 181 CB TYR A 15 2.097 -8.578 0.371 1.00 0.00 C ATOM 182 CG TYR A 15 0.898 -9.394 -0.071 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.219 -8.787 -0.634 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.891 -10.775 0.067 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.307 -9.532 -1.042 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.194 -11.529 -0.341 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.290 -10.902 -0.893 1.00 0.00 C ATOM 188 OH TYR A 15 -2.372 -11.647 -1.299 1.00 0.00 O ATOM 0 H TYR A 15 0.982 -6.202 0.272 1.00 0.00 H new ATOM 0 HA TYR A 15 1.409 -8.212 2.375 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.453 -7.990 -0.475 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.902 -9.258 0.648 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.236 -7.714 -0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.748 -11.269 0.501 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.167 -9.044 -1.476 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.183 -12.603 -0.228 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.199 -12.596 -1.125 1.00 0.00 H new ATOM 198 N THR A 16 3.337 -5.737 1.629 1.00 0.00 N ATOM 199 CA THR A 16 4.553 -5.044 2.000 1.00 0.00 C ATOM 200 C THR A 16 4.577 -4.666 3.479 1.00 0.00 C ATOM 201 O THR A 16 3.539 -4.483 4.116 1.00 0.00 O ATOM 202 CB THR A 16 4.786 -3.809 1.140 1.00 0.00 C ATOM 203 OG1 THR A 16 3.532 -3.205 0.803 1.00 0.00 O ATOM 204 CG2 THR A 16 5.546 -4.166 -0.127 1.00 0.00 C ATOM 0 H THR A 16 2.686 -5.187 1.069 1.00 0.00 H new ATOM 0 HA THR A 16 5.366 -5.747 1.821 1.00 0.00 H new ATOM 0 HB THR A 16 5.386 -3.101 1.712 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.140 -3.672 0.036 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.700 -3.267 -0.724 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.512 -4.596 0.137 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.972 -4.891 -0.704 1.00 0.00 H new ATOM 212 N GLN A 17 5.784 -4.576 4.015 1.00 0.00 N ATOM 213 CA GLN A 17 5.993 -4.257 5.426 1.00 0.00 C ATOM 214 C GLN A 17 5.767 -2.783 5.734 1.00 0.00 C ATOM 215 O GLN A 17 6.258 -1.901 5.020 1.00 0.00 O ATOM 216 CB GLN A 17 7.404 -4.656 5.855 1.00 0.00 C ATOM 217 CG GLN A 17 7.655 -6.157 5.817 1.00 0.00 C ATOM 218 CD GLN A 17 6.909 -6.902 6.909 1.00 0.00 C ATOM 219 OE1 GLN A 17 5.692 -6.796 7.032 1.00 0.00 O ATOM 220 NE2 GLN A 17 7.637 -7.661 7.710 1.00 0.00 N ATOM 0 H GLN A 17 6.646 -4.721 3.490 1.00 0.00 H new ATOM 0 HA GLN A 17 5.255 -4.828 5.989 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.125 -4.160 5.206 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.583 -4.292 6.867 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.354 -6.547 4.845 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.724 -6.346 5.919 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.646 -7.723 7.576 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.189 -8.184 8.462 1.00 0.00 H new ATOM 229 N GLY A 18 5.036 -2.541 6.820 1.00 0.00 N ATOM 230 CA GLY A 18 4.737 -1.188 7.275 1.00 0.00 C ATOM 231 C GLY A 18 3.830 -0.425 6.332 1.00 0.00 C ATOM 232 O GLY A 18 3.563 0.759 6.534 1.00 0.00 O ATOM 0 H GLY A 18 4.637 -3.274 7.406 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.268 -1.238 8.258 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.670 -0.638 7.395 1.00 0.00 H new ATOM 236 N CYS A 19 3.369 -1.098 5.297 1.00 0.00 N ATOM 237 CA CYS A 19 2.508 -0.491 4.304 1.00 0.00 C ATOM 238 C CYS A 19 1.049 -0.530 4.733 1.00 0.00 C ATOM 239 O CYS A 19 0.558 -1.541 5.232 1.00 0.00 O ATOM 240 CB CYS A 19 2.735 -1.190 2.969 1.00 0.00 C ATOM 241 SG CYS A 19 4.395 -0.852 2.294 1.00 0.00 S ATOM 0 H CYS A 19 3.581 -2.080 5.121 1.00 0.00 H new ATOM 0 HA CYS A 19 2.759 0.564 4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.608 -2.265 3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.980 -0.862 2.255 1.00 0.00 H new ATOM 246 N THR A 20 0.365 0.586 4.541 1.00 0.00 N ATOM 247 CA THR A 20 -1.031 0.704 4.908 1.00 0.00 C ATOM 248 C THR A 20 -1.883 0.854 3.663 1.00 0.00 C ATOM 249 O THR A 20 -1.456 1.472 2.685 1.00 0.00 O ATOM 250 CB THR A 20 -1.272 1.898 5.857 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.669 3.088 5.328 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.708 1.613 7.241 1.00 0.00 C ATOM 0 H THR A 20 0.762 1.430 4.128 1.00 0.00 H new ATOM 0 HA THR A 20 -1.314 -0.206 5.437 1.00 0.00 H new ATOM 0 HB THR A 20 -2.348 2.047 5.941 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.057 2.843 4.717 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.890 2.469 7.891 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.194 0.731 7.657 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.365 1.435 7.167 1.00 0.00 H new ATOM 260 N CYS A 21 -3.069 0.274 3.686 1.00 0.00 N ATOM 261 CA CYS A 21 -3.955 0.343 2.544 1.00 0.00 C ATOM 262 C CYS A 21 -4.603 1.713 2.426 1.00 0.00 C ATOM 263 O CYS A 21 -5.319 2.165 3.321 1.00 0.00 O ATOM 264 CB CYS A 21 -5.035 -0.735 2.619 1.00 0.00 C ATOM 265 SG CYS A 21 -6.213 -0.692 1.226 1.00 0.00 S ATOM 0 H CYS A 21 -3.438 -0.248 4.481 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.347 0.170 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.557 -1.714 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.586 -0.621 3.553 1.00 0.00 H new ATOM 270 N SER A 22 -4.368 2.341 1.297 1.00 0.00 N ATOM 271 CA SER A 22 -4.929 3.631 0.978 1.00 0.00 C ATOM 272 C SER A 22 -5.416 3.555 -0.453 1.00 0.00 C ATOM 273 O SER A 22 -4.685 3.906 -1.383 1.00 0.00 O ATOM 274 CB SER A 22 -3.892 4.737 1.148 1.00 0.00 C ATOM 275 OG SER A 22 -3.420 4.789 2.484 1.00 0.00 O ATOM 0 H SER A 22 -3.771 1.962 0.562 1.00 0.00 H new ATOM 0 HA SER A 22 -5.751 3.873 1.652 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.056 4.565 0.470 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.331 5.697 0.876 1.00 0.00 H new ATOM 0 HG SER A 22 -3.614 5.671 2.865 1.00 0.00 H new ATOM 281 N TRP A 23 -6.626 3.018 -0.602 1.00 0.00 N ATOM 282 CA TRP A 23 -7.257 2.787 -1.898 1.00 0.00 C ATOM 283 C TRP A 23 -6.854 3.820 -2.944 1.00 0.00 C ATOM 284 O TRP A 23 -6.991 5.027 -2.744 1.00 0.00 O ATOM 285 CB TRP A 23 -8.781 2.772 -1.757 1.00 0.00 C ATOM 286 CG TRP A 23 -9.480 2.257 -2.980 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.477 0.973 -3.445 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.265 3.016 -3.906 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.220 0.885 -4.596 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.715 2.126 -4.900 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.635 4.361 -3.990 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.514 2.538 -5.962 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.428 4.769 -5.045 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.862 3.860 -6.019 1.00 0.00 C ATOM 0 H TRP A 23 -7.203 2.727 0.187 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.905 1.815 -2.244 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.055 2.154 -0.902 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.130 3.782 -1.545 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.964 0.147 -2.975 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.378 0.035 -5.137 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.307 5.069 -3.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.848 1.839 -6.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.718 5.806 -5.120 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.483 4.210 -6.830 1.00 0.00 H new ATOM 305 N PRO A 24 -6.330 3.334 -4.075 1.00 0.00 N ATOM 306 CA PRO A 24 -6.159 1.916 -4.335 1.00 0.00 C ATOM 307 C PRO A 24 -4.708 1.421 -4.215 1.00 0.00 C ATOM 308 O PRO A 24 -4.316 0.506 -4.939 1.00 0.00 O ATOM 309 CB PRO A 24 -6.605 1.854 -5.796 1.00 0.00 C ATOM 310 CG PRO A 24 -6.227 3.192 -6.382 1.00 0.00 C ATOM 311 CD PRO A 24 -5.882 4.110 -5.225 1.00 0.00 C ATOM 0 HA PRO A 24 -6.702 1.292 -3.625 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.111 1.039 -6.324 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.678 1.679 -5.873 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.378 3.089 -7.058 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.051 3.602 -6.966 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.814 4.326 -5.180 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.398 5.067 -5.297 1.00 0.00 H new ATOM 319 N ILE A 25 -3.902 2.009 -3.330 1.00 0.00 N ATOM 320 CA ILE A 25 -2.499 1.587 -3.203 1.00 0.00 C ATOM 321 C ILE A 25 -2.047 1.425 -1.754 1.00 0.00 C ATOM 322 O ILE A 25 -2.612 2.015 -0.835 1.00 0.00 O ATOM 323 CB ILE A 25 -1.535 2.597 -3.872 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.452 3.883 -3.034 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.967 2.901 -5.302 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.650 4.990 -3.684 1.00 0.00 C ATOM 0 H ILE A 25 -4.184 2.762 -2.702 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.458 0.619 -3.703 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.542 2.150 -3.918 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.462 4.245 -2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.008 3.646 -2.067 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.273 3.613 -5.748 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.968 1.980 -5.885 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.970 3.327 -5.296 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.639 5.863 -3.031 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.372 4.649 -3.852 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.105 5.257 -4.638 1.00 0.00 H new ATOM 338 N CYS A 26 -0.987 0.650 -1.572 1.00 0.00 N ATOM 339 CA CYS A 26 -0.401 0.440 -0.259 1.00 0.00 C ATOM 340 C CYS A 26 0.748 1.427 -0.070 1.00 0.00 C ATOM 341 O CYS A 26 1.603 1.567 -0.949 1.00 0.00 O ATOM 342 CB CYS A 26 0.105 -0.997 -0.113 1.00 0.00 C ATOM 343 SG CYS A 26 -1.191 -2.261 -0.305 1.00 0.00 S ATOM 0 H CYS A 26 -0.513 0.153 -2.326 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.160 0.605 0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.884 -1.174 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.567 -1.111 0.868 1.00 0.00 H new ATOM 348 N LYS A 27 0.754 2.127 1.053 1.00 0.00 N ATOM 349 CA LYS A 27 1.787 3.116 1.329 1.00 0.00 C ATOM 350 C LYS A 27 2.291 3.001 2.761 1.00 0.00 C ATOM 351 O LYS A 27 1.503 2.915 3.700 1.00 0.00 O ATOM 352 CB LYS A 27 1.238 4.522 1.058 1.00 0.00 C ATOM 353 CG LYS A 27 -0.082 4.811 1.753 1.00 0.00 C ATOM 354 CD LYS A 27 -0.753 6.055 1.192 1.00 0.00 C ATOM 355 CE LYS A 27 0.054 7.308 1.469 1.00 0.00 C ATOM 356 NZ LYS A 27 -0.628 8.532 0.971 1.00 0.00 N ATOM 0 H LYS A 27 0.055 2.030 1.790 1.00 0.00 H new ATOM 0 HA LYS A 27 2.634 2.929 0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.975 5.258 1.379 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.107 4.650 -0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.748 3.956 1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.090 4.941 2.821 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.888 5.941 0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.746 6.159 1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.225 7.399 2.542 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.032 7.221 0.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.042 9.365 1.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.768 8.457 -0.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.551 8.630 1.440 1.00 0.00 H new ATOM 370 N ARG A 28 3.606 3.016 2.928 1.00 0.00 N ATOM 371 CA ARG A 28 4.196 2.929 4.254 1.00 0.00 C ATOM 372 C ARG A 28 4.665 4.298 4.687 1.00 0.00 C ATOM 373 O ARG A 28 5.286 5.022 3.909 1.00 0.00 O ATOM 374 CB ARG A 28 5.358 1.933 4.306 1.00 0.00 C ATOM 375 CG ARG A 28 6.573 2.318 3.474 1.00 0.00 C ATOM 376 CD ARG A 28 7.755 1.412 3.782 1.00 0.00 C ATOM 377 NE ARG A 28 7.542 0.043 3.308 1.00 0.00 N ATOM 378 CZ ARG A 28 7.735 -0.348 2.047 1.00 0.00 C ATOM 379 NH1 ARG A 28 8.220 0.503 1.152 1.00 0.00 N ATOM 380 NH2 ARG A 28 7.454 -1.595 1.688 1.00 0.00 N ATOM 0 H ARG A 28 4.280 3.087 2.166 1.00 0.00 H new ATOM 0 HA ARG A 28 3.429 2.564 4.937 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.670 1.815 5.344 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.999 0.961 3.969 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.327 2.253 2.414 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.843 3.355 3.676 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.653 1.819 3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.930 1.399 4.858 1.00 0.00 H new ATOM 0 HE ARG A 28 7.227 -0.654 3.983 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.446 1.459 1.427 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.367 0.201 0.189 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.091 -2.254 2.376 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.602 -1.894 0.724 1.00 0.00 H new ATOM 394 N ASN A 29 4.333 4.651 5.919 1.00 0.00 N ATOM 395 CA ASN A 29 4.686 5.956 6.484 1.00 0.00 C ATOM 396 C ASN A 29 4.143 7.078 5.603 1.00 0.00 C ATOM 397 O ASN A 29 4.679 8.183 5.577 1.00 0.00 O ATOM 398 CB ASN A 29 6.207 6.098 6.643 1.00 0.00 C ATOM 399 CG ASN A 29 6.790 5.123 7.650 1.00 0.00 C ATOM 400 OD1 ASN A 29 6.702 3.908 7.482 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.393 5.651 8.704 1.00 0.00 N ATOM 0 H ASN A 29 3.814 4.048 6.557 1.00 0.00 H new ATOM 0 HA ASN A 29 4.233 6.029 7.473 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.684 5.942 5.676 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.441 7.116 6.953 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.805 5.044 9.413 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.445 6.664 8.807 1.00 0.00 H new