USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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= -0.122 (180deg=-0.122) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 43:sc= 0.262 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.027 USER MOD Single : A 13 THR OG1 : rot 12:sc= 0.751 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -140:sc= -0.401 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -137:sc= -0.157 (180deg=-4.2!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.561 7.696 0.905 1.00 0.00 N ATOM 2 CA GLY A 1 2.694 8.573 0.142 1.00 0.00 C ATOM 3 C GLY A 1 2.731 8.301 -1.352 1.00 0.00 C ATOM 4 O GLY A 1 1.807 8.669 -2.073 1.00 0.00 O ATOM 0 H2 GLY A 1 3.491 7.932 1.915 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.670 8.462 0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.984 9.608 0.323 1.00 0.00 H new ATOM 8 N LEU A 2 3.795 7.662 -1.825 1.00 0.00 N ATOM 9 CA LEU A 2 3.924 7.362 -3.245 1.00 0.00 C ATOM 10 C LEU A 2 3.303 6.007 -3.569 1.00 0.00 C ATOM 11 O LEU A 2 3.789 4.973 -3.118 1.00 0.00 O ATOM 12 CB LEU A 2 5.393 7.375 -3.675 1.00 0.00 C ATOM 13 CG LEU A 2 6.071 8.749 -3.676 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.159 9.805 -4.284 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.507 9.148 -2.273 1.00 0.00 C ATOM 0 H LEU A 2 4.575 7.344 -1.250 1.00 0.00 H new ATOM 0 HA LEU A 2 3.391 8.136 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.953 6.714 -3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.463 6.955 -4.678 1.00 0.00 H new ATOM 0 HG LEU A 2 6.965 8.679 -4.295 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.663 10.771 -4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.921 9.532 -5.312 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.239 9.869 -3.703 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.985 10.127 -2.305 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.636 9.191 -1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.213 8.412 -1.888 1.00 0.00 H new ATOM 27 N PRO A 3 2.221 5.986 -4.362 1.00 0.00 N ATOM 28 CA PRO A 3 1.540 4.742 -4.740 1.00 0.00 C ATOM 29 C PRO A 3 2.294 3.958 -5.812 1.00 0.00 C ATOM 30 O PRO A 3 1.691 3.356 -6.701 1.00 0.00 O ATOM 31 CB PRO A 3 0.195 5.233 -5.276 1.00 0.00 C ATOM 32 CG PRO A 3 0.475 6.595 -5.810 1.00 0.00 C ATOM 33 CD PRO A 3 1.570 7.173 -4.950 1.00 0.00 C ATOM 0 HA PRO A 3 1.458 4.051 -3.901 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.186 4.573 -6.055 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.558 5.264 -4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.786 6.547 -6.854 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.418 7.218 -5.772 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.272 7.763 -5.539 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.168 7.831 -4.180 1.00 0.00 H new ATOM 41 N THR A 4 3.613 3.961 -5.715 1.00 0.00 N ATOM 42 CA THR A 4 4.461 3.259 -6.661 1.00 0.00 C ATOM 43 C THR A 4 4.659 1.802 -6.247 1.00 0.00 C ATOM 44 O THR A 4 5.756 1.255 -6.354 1.00 0.00 O ATOM 45 CB THR A 4 5.825 3.964 -6.772 1.00 0.00 C ATOM 46 OG1 THR A 4 6.465 3.988 -5.489 1.00 0.00 O ATOM 47 CG2 THR A 4 5.642 5.387 -7.276 1.00 0.00 C ATOM 0 H THR A 4 4.124 4.449 -4.980 1.00 0.00 H new ATOM 0 HA THR A 4 3.968 3.273 -7.633 1.00 0.00 H new ATOM 0 HB THR A 4 6.447 3.414 -7.478 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.333 4.436 -5.565 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.614 5.875 -7.350 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.170 5.367 -8.258 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.010 5.941 -6.581 1.00 0.00 H new ATOM 55 N CYS A 5 3.589 1.188 -5.765 1.00 0.00 N ATOM 56 CA CYS A 5 3.635 -0.199 -5.327 1.00 0.00 C ATOM 57 C CYS A 5 2.877 -1.094 -6.297 1.00 0.00 C ATOM 58 O CYS A 5 3.254 -2.241 -6.522 1.00 0.00 O ATOM 59 CB CYS A 5 3.049 -0.335 -3.923 1.00 0.00 C ATOM 60 SG CYS A 5 3.939 0.627 -2.657 1.00 0.00 S ATOM 0 H CYS A 5 2.675 1.630 -5.667 1.00 0.00 H new ATOM 0 HA CYS A 5 4.678 -0.514 -5.305 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.007 -0.016 -3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.055 -1.387 -3.637 1.00 0.00 H new ATOM 65 N GLY A 6 1.802 -0.560 -6.864 1.00 0.00 N ATOM 66 CA GLY A 6 1.001 -1.326 -7.798 1.00 0.00 C ATOM 67 C GLY A 6 0.209 -2.411 -7.100 1.00 0.00 C ATOM 68 O GLY A 6 0.102 -3.531 -7.595 1.00 0.00 O ATOM 0 H GLY A 6 1.471 0.390 -6.693 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.318 -0.659 -8.324 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.650 -1.776 -8.550 1.00 0.00 H new ATOM 72 N GLU A 7 -0.348 -2.071 -5.946 1.00 0.00 N ATOM 73 CA GLU A 7 -1.135 -3.015 -5.173 1.00 0.00 C ATOM 74 C GLU A 7 -2.293 -2.298 -4.501 1.00 0.00 C ATOM 75 O GLU A 7 -2.175 -1.130 -4.117 1.00 0.00 O ATOM 76 CB GLU A 7 -0.277 -3.689 -4.099 1.00 0.00 C ATOM 77 CG GLU A 7 -0.858 -5.004 -3.605 1.00 0.00 C ATOM 78 CD GLU A 7 -0.307 -5.431 -2.259 1.00 0.00 C ATOM 79 OE1 GLU A 7 0.925 -5.453 -2.091 1.00 0.00 O ATOM 80 OE2 GLU A 7 -1.109 -5.768 -1.371 1.00 0.00 O ATOM 0 H GLU A 7 -0.268 -1.145 -5.526 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.514 -3.776 -5.855 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.721 -3.868 -4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.164 -3.009 -3.254 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.942 -4.911 -3.534 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.652 -5.783 -4.339 1.00 0.00 H new ATOM 87 N THR A 8 -3.400 -2.999 -4.353 1.00 0.00 N ATOM 88 CA THR A 8 -4.576 -2.446 -3.715 1.00 0.00 C ATOM 89 C THR A 8 -4.928 -3.265 -2.481 1.00 0.00 C ATOM 90 O THR A 8 -5.332 -4.424 -2.589 1.00 0.00 O ATOM 91 CB THR A 8 -5.776 -2.422 -4.679 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.911 -3.697 -5.321 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.612 -1.333 -5.731 1.00 0.00 C ATOM 0 H THR A 8 -3.508 -3.962 -4.670 1.00 0.00 H new ATOM 0 HA THR A 8 -4.351 -1.420 -3.424 1.00 0.00 H new ATOM 0 HB THR A 8 -6.674 -2.207 -4.099 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.785 -4.410 -4.661 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.474 -1.339 -6.398 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.539 -0.362 -5.241 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.706 -1.518 -6.308 1.00 0.00 H new ATOM 101 N CYS A 9 -4.768 -2.668 -1.312 1.00 0.00 N ATOM 102 CA CYS A 9 -5.062 -3.353 -0.067 1.00 0.00 C ATOM 103 C CYS A 9 -6.516 -3.176 0.334 1.00 0.00 C ATOM 104 O CYS A 9 -6.809 -2.630 1.391 1.00 0.00 O ATOM 105 CB CYS A 9 -4.148 -2.861 1.057 1.00 0.00 C ATOM 106 SG CYS A 9 -4.131 -1.054 1.298 1.00 0.00 S ATOM 0 H CYS A 9 -4.436 -1.710 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.878 -4.415 -0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.456 -3.334 1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.131 -3.195 0.851 1.00 0.00 H new ATOM 111 N THR A 10 -7.425 -3.658 -0.503 1.00 0.00 N ATOM 112 CA THR A 10 -8.847 -3.569 -0.220 1.00 0.00 C ATOM 113 C THR A 10 -9.172 -4.263 1.100 1.00 0.00 C ATOM 114 O THR A 10 -10.052 -3.833 1.843 1.00 0.00 O ATOM 115 CB THR A 10 -9.668 -4.194 -1.359 1.00 0.00 C ATOM 116 OG1 THR A 10 -9.013 -5.381 -1.830 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.840 -3.207 -2.504 1.00 0.00 C ATOM 0 H THR A 10 -7.199 -4.116 -1.386 1.00 0.00 H new ATOM 0 HA THR A 10 -9.112 -2.515 -0.139 1.00 0.00 H new ATOM 0 HB THR A 10 -10.656 -4.451 -0.977 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.539 -5.779 -2.555 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.424 -3.670 -3.299 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.358 -2.318 -2.144 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.861 -2.924 -2.891 1.00 0.00 H new ATOM 125 N LEU A 11 -8.434 -5.333 1.379 1.00 0.00 N ATOM 126 CA LEU A 11 -8.605 -6.100 2.606 1.00 0.00 C ATOM 127 C LEU A 11 -7.897 -5.421 3.778 1.00 0.00 C ATOM 128 O LEU A 11 -8.233 -5.657 4.935 1.00 0.00 O ATOM 129 CB LEU A 11 -8.066 -7.521 2.422 1.00 0.00 C ATOM 130 CG LEU A 11 -8.744 -8.339 1.319 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.085 -9.704 1.188 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.231 -8.490 1.603 1.00 0.00 C ATOM 0 H LEU A 11 -7.704 -5.691 0.763 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.671 -6.149 2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.999 -7.462 2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.170 -8.057 3.365 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.627 -7.807 0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.579 -10.272 0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.032 -9.577 0.938 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.172 -10.242 2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.696 -9.074 0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.369 -9.000 2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.695 -7.505 1.648 1.00 0.00 H new ATOM 144 N GLY A 12 -6.913 -4.580 3.469 1.00 0.00 N ATOM 145 CA GLY A 12 -6.173 -3.884 4.506 1.00 0.00 C ATOM 146 C GLY A 12 -4.827 -4.524 4.779 1.00 0.00 C ATOM 147 O GLY A 12 -4.389 -4.614 5.924 1.00 0.00 O ATOM 0 H GLY A 12 -6.615 -4.368 2.517 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.026 -2.845 4.210 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.761 -3.873 5.424 1.00 0.00 H new ATOM 151 N THR A 13 -4.169 -4.968 3.719 1.00 0.00 N ATOM 152 CA THR A 13 -2.866 -5.605 3.824 1.00 0.00 C ATOM 153 C THR A 13 -2.134 -5.539 2.490 1.00 0.00 C ATOM 154 O THR A 13 -2.702 -5.888 1.458 1.00 0.00 O ATOM 155 CB THR A 13 -3.001 -7.087 4.247 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.455 -7.173 5.604 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.680 -7.835 4.094 1.00 0.00 C ATOM 0 H THR A 13 -4.522 -4.897 2.765 1.00 0.00 H new ATOM 0 HA THR A 13 -2.299 -5.068 4.585 1.00 0.00 H new ATOM 0 HB THR A 13 -3.732 -7.556 3.589 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.754 -6.290 5.905 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.812 -8.873 4.400 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.362 -7.802 3.052 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.921 -7.366 4.720 1.00 0.00 H new ATOM 165 N CYS A 14 -0.880 -5.105 2.520 1.00 0.00 N ATOM 166 CA CYS A 14 -0.076 -5.024 1.312 1.00 0.00 C ATOM 167 C CYS A 14 1.038 -6.054 1.380 1.00 0.00 C ATOM 168 O CYS A 14 1.843 -6.043 2.314 1.00 0.00 O ATOM 169 CB CYS A 14 0.515 -3.625 1.148 1.00 0.00 C ATOM 170 SG CYS A 14 -0.727 -2.296 1.181 1.00 0.00 S ATOM 0 H CYS A 14 -0.400 -4.804 3.368 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.712 -5.228 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.241 -3.452 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.059 -3.578 0.204 1.00 0.00 H new ATOM 175 N TYR A 15 1.077 -6.945 0.404 1.00 0.00 N ATOM 176 CA TYR A 15 2.097 -7.978 0.370 1.00 0.00 C ATOM 177 C TYR A 15 3.402 -7.433 -0.204 1.00 0.00 C ATOM 178 O TYR A 15 4.481 -7.949 0.098 1.00 0.00 O ATOM 179 CB TYR A 15 1.615 -9.215 -0.405 1.00 0.00 C ATOM 180 CG TYR A 15 1.227 -8.954 -1.842 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.190 -8.722 -2.814 1.00 0.00 C ATOM 182 CD2 TYR A 15 -0.108 -8.942 -2.222 1.00 0.00 C ATOM 183 CE1 TYR A 15 1.840 -8.484 -4.124 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.470 -8.706 -3.536 1.00 0.00 C ATOM 185 CZ TYR A 15 0.507 -8.477 -4.483 1.00 0.00 C ATOM 186 OH TYR A 15 0.152 -8.240 -5.791 1.00 0.00 O ATOM 0 H TYR A 15 0.416 -6.974 -0.373 1.00 0.00 H new ATOM 0 HA TYR A 15 2.290 -8.294 1.395 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.404 -9.967 -0.388 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.758 -9.641 0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.234 -8.728 -2.537 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.874 -9.119 -1.482 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.604 -8.304 -4.866 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.512 -8.701 -3.819 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.824 -8.271 -5.876 1.00 0.00 H new ATOM 196 N VAL A 16 3.300 -6.391 -1.032 1.00 0.00 N ATOM 197 CA VAL A 16 4.482 -5.784 -1.633 1.00 0.00 C ATOM 198 C VAL A 16 5.386 -5.217 -0.543 1.00 0.00 C ATOM 199 O VAL A 16 4.955 -4.412 0.287 1.00 0.00 O ATOM 200 CB VAL A 16 4.126 -4.668 -2.647 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.381 -3.962 -3.140 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.356 -5.237 -3.828 1.00 0.00 C ATOM 0 H VAL A 16 2.417 -5.955 -1.298 1.00 0.00 H new ATOM 0 HA VAL A 16 5.002 -6.569 -2.182 1.00 0.00 H new ATOM 0 HB VAL A 16 3.495 -3.942 -2.133 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.105 -3.183 -3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.902 -3.513 -2.294 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.036 -4.683 -3.629 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.117 -4.435 -4.527 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.965 -5.988 -4.332 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.433 -5.696 -3.473 1.00 0.00 H new ATOM 212 N PRO A 17 6.652 -5.649 -0.525 1.00 0.00 N ATOM 213 CA PRO A 17 7.623 -5.203 0.472 1.00 0.00 C ATOM 214 C PRO A 17 7.916 -3.711 0.378 1.00 0.00 C ATOM 215 O PRO A 17 8.045 -3.159 -0.719 1.00 0.00 O ATOM 216 CB PRO A 17 8.879 -6.026 0.161 1.00 0.00 C ATOM 217 CG PRO A 17 8.706 -6.501 -1.242 1.00 0.00 C ATOM 218 CD PRO A 17 7.226 -6.618 -1.473 1.00 0.00 C ATOM 0 HA PRO A 17 7.251 -5.350 1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.780 -5.421 0.262 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.979 -6.865 0.850 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.155 -5.801 -1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.199 -7.462 -1.390 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.960 -6.378 -2.502 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.868 -7.629 -1.279 1.00 0.00 H new ATOM 226 N ASP A 18 8.012 -3.077 1.545 1.00 0.00 N ATOM 227 CA ASP A 18 8.285 -1.643 1.652 1.00 0.00 C ATOM 228 C ASP A 18 7.113 -0.836 1.102 1.00 0.00 C ATOM 229 O ASP A 18 7.289 0.112 0.342 1.00 0.00 O ATOM 230 CB ASP A 18 9.573 -1.272 0.909 1.00 0.00 C ATOM 231 CG ASP A 18 10.103 0.097 1.288 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.657 0.654 2.307 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.970 0.615 0.548 1.00 0.00 O ATOM 0 H ASP A 18 7.903 -3.543 2.446 1.00 0.00 H new ATOM 0 HA ASP A 18 8.416 -1.403 2.707 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.336 -2.022 1.119 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.387 -1.299 -0.165 1.00 0.00 H new ATOM 238 N CYS A 19 5.910 -1.224 1.486 1.00 0.00 N ATOM 239 CA CYS A 19 4.709 -0.538 1.036 1.00 0.00 C ATOM 240 C CYS A 19 3.654 -0.524 2.132 1.00 0.00 C ATOM 241 O CYS A 19 3.351 -1.551 2.737 1.00 0.00 O ATOM 242 CB CYS A 19 4.156 -1.186 -0.236 1.00 0.00 C ATOM 243 SG CYS A 19 5.096 -0.764 -1.739 1.00 0.00 S ATOM 0 H CYS A 19 5.737 -2.012 2.110 1.00 0.00 H new ATOM 0 HA CYS A 19 4.976 0.493 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.155 -2.269 -0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.119 -0.879 -0.368 1.00 0.00 H new ATOM 248 N SER A 20 3.109 0.655 2.390 1.00 0.00 N ATOM 249 CA SER A 20 2.096 0.830 3.416 1.00 0.00 C ATOM 250 C SER A 20 0.704 0.820 2.799 1.00 0.00 C ATOM 251 O SER A 20 0.521 1.236 1.656 1.00 0.00 O ATOM 252 CB SER A 20 2.342 2.144 4.155 1.00 0.00 C ATOM 253 OG SER A 20 3.669 2.202 4.647 1.00 0.00 O ATOM 0 H SER A 20 3.356 1.513 1.896 1.00 0.00 H new ATOM 0 HA SER A 20 2.159 0.003 4.124 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.161 2.984 3.484 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.638 2.239 4.982 1.00 0.00 H new ATOM 0 HG SER A 20 3.807 3.052 5.116 1.00 0.00 H new ATOM 259 N CYS A 21 -0.272 0.338 3.550 1.00 0.00 N ATOM 260 CA CYS A 21 -1.636 0.280 3.056 1.00 0.00 C ATOM 261 C CYS A 21 -2.314 1.639 3.161 1.00 0.00 C ATOM 262 O CYS A 21 -2.746 2.049 4.238 1.00 0.00 O ATOM 263 CB CYS A 21 -2.448 -0.767 3.820 1.00 0.00 C ATOM 264 SG CYS A 21 -4.201 -0.854 3.318 1.00 0.00 S ATOM 0 H CYS A 21 -0.146 -0.017 4.498 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.593 -0.007 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.990 -1.745 3.675 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.396 -0.546 4.886 1.00 0.00 H new ATOM 269 N SER A 22 -2.434 2.309 2.032 1.00 0.00 N ATOM 270 CA SER A 22 -3.096 3.598 1.970 1.00 0.00 C ATOM 271 C SER A 22 -4.468 3.378 1.349 1.00 0.00 C ATOM 272 O SER A 22 -4.818 4.004 0.345 1.00 0.00 O ATOM 273 CB SER A 22 -2.259 4.568 1.142 1.00 0.00 C ATOM 274 OG SER A 22 -1.005 4.816 1.760 1.00 0.00 O ATOM 0 H SER A 22 -2.077 1.978 1.136 1.00 0.00 H new ATOM 0 HA SER A 22 -3.209 4.033 2.963 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.102 4.158 0.144 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.800 5.507 1.019 1.00 0.00 H new ATOM 0 HG SER A 22 -0.776 5.764 1.667 1.00 0.00 H new ATOM 280 N TRP A 23 -5.180 2.416 1.947 1.00 0.00 N ATOM 281 CA TRP A 23 -6.503 1.953 1.519 1.00 0.00 C ATOM 282 C TRP A 23 -7.275 2.964 0.669 1.00 0.00 C ATOM 283 O TRP A 23 -7.403 4.136 1.024 1.00 0.00 O ATOM 284 CB TRP A 23 -7.346 1.576 2.743 1.00 0.00 C ATOM 285 CG TRP A 23 -8.590 0.820 2.383 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.747 -0.534 2.354 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.836 1.380 1.955 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.021 -0.852 1.946 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.707 0.308 1.691 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.298 2.687 1.774 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -12.014 0.508 1.250 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.588 2.883 1.335 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.432 1.802 1.078 1.00 0.00 C ATOM 0 H TRP A 23 -4.838 1.922 2.771 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.323 1.085 0.884 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.743 0.972 3.421 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.621 2.483 3.282 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.983 -1.252 2.613 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.395 -1.796 1.849 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.653 3.530 1.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.672 -0.325 1.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.952 3.889 1.187 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.439 1.989 0.735 1.00 0.00 H new ATOM 304 N PRO A 24 -7.802 2.505 -0.481 1.00 0.00 N ATOM 305 CA PRO A 24 -7.670 1.110 -0.928 1.00 0.00 C ATOM 306 C PRO A 24 -6.378 0.789 -1.685 1.00 0.00 C ATOM 307 O PRO A 24 -6.206 -0.335 -2.151 1.00 0.00 O ATOM 308 CB PRO A 24 -8.843 0.969 -1.883 1.00 0.00 C ATOM 309 CG PRO A 24 -8.988 2.321 -2.495 1.00 0.00 C ATOM 310 CD PRO A 24 -8.592 3.311 -1.430 1.00 0.00 C ATOM 0 HA PRO A 24 -7.651 0.435 -0.072 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.650 0.209 -2.640 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.750 0.672 -1.357 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.352 2.420 -3.374 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.013 2.492 -2.823 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.006 4.131 -1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.465 3.754 -0.950 1.00 0.00 H new ATOM 318 N ILE A 25 -5.492 1.756 -1.845 1.00 0.00 N ATOM 319 CA ILE A 25 -4.260 1.515 -2.591 1.00 0.00 C ATOM 320 C ILE A 25 -3.028 1.519 -1.687 1.00 0.00 C ATOM 321 O ILE A 25 -2.956 2.252 -0.718 1.00 0.00 O ATOM 322 CB ILE A 25 -4.066 2.567 -3.703 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.317 2.659 -4.579 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.849 2.231 -4.553 1.00 0.00 C ATOM 325 CD1 ILE A 25 -5.167 3.613 -5.741 1.00 0.00 C ATOM 0 H ILE A 25 -5.595 2.702 -1.477 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.363 0.525 -3.036 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.901 3.536 -3.231 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.557 1.667 -4.962 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.159 2.976 -3.964 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.730 2.985 -5.331 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.959 2.215 -3.924 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.986 1.253 -5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.090 3.629 -6.320 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.957 4.614 -5.365 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.345 3.285 -6.378 1.00 0.00 H new ATOM 337 N CYS A 26 -2.044 0.713 -2.021 1.00 0.00 N ATOM 338 CA CYS A 26 -0.822 0.671 -1.233 1.00 0.00 C ATOM 339 C CYS A 26 0.140 1.761 -1.696 1.00 0.00 C ATOM 340 O CYS A 26 0.366 1.933 -2.897 1.00 0.00 O ATOM 341 CB CYS A 26 -0.162 -0.699 -1.321 1.00 0.00 C ATOM 342 SG CYS A 26 -1.235 -2.060 -0.769 1.00 0.00 S ATOM 0 H CYS A 26 -2.060 0.083 -2.823 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.081 0.851 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.141 -0.882 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.746 -0.695 -0.718 1.00 0.00 H new ATOM 347 N MET A 27 0.690 2.504 -0.744 1.00 0.00 N ATOM 348 CA MET A 27 1.611 3.588 -1.053 1.00 0.00 C ATOM 349 C MET A 27 2.844 3.530 -0.160 1.00 0.00 C ATOM 350 O MET A 27 2.760 3.195 1.020 1.00 0.00 O ATOM 351 CB MET A 27 0.930 4.950 -0.866 1.00 0.00 C ATOM 352 CG MET A 27 -0.378 5.106 -1.623 1.00 0.00 C ATOM 353 SD MET A 27 -1.115 6.737 -1.406 1.00 0.00 S ATOM 354 CE MET A 27 -2.627 6.550 -2.346 1.00 0.00 C ATOM 0 H MET A 27 0.513 2.374 0.252 1.00 0.00 H new ATOM 0 HA MET A 27 1.913 3.469 -2.094 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.742 5.106 0.196 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.617 5.733 -1.186 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.203 4.929 -2.684 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.082 4.345 -1.285 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.196 7.479 -2.308 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.384 6.315 -3.382 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.222 5.742 -1.921 1.00 0.00 H new ATOM 364 N LYS A 28 3.977 3.894 -0.727 1.00 0.00 N ATOM 365 CA LYS A 28 5.230 3.935 -0.003 1.00 0.00 C ATOM 366 C LYS A 28 5.544 5.382 0.340 1.00 0.00 C ATOM 367 O LYS A 28 5.911 6.169 -0.535 1.00 0.00 O ATOM 368 CB LYS A 28 6.353 3.305 -0.836 1.00 0.00 C ATOM 369 CG LYS A 28 7.747 3.774 -0.449 1.00 0.00 C ATOM 370 CD LYS A 28 8.740 2.629 -0.446 1.00 0.00 C ATOM 371 CE LYS A 28 8.754 1.882 -1.771 1.00 0.00 C ATOM 372 NZ LYS A 28 9.639 0.689 -1.717 1.00 0.00 N ATOM 0 H LYS A 28 4.054 4.170 -1.706 1.00 0.00 H new ATOM 0 HA LYS A 28 5.147 3.357 0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.304 2.221 -0.733 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.183 3.533 -1.888 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.079 4.543 -1.146 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.716 4.232 0.540 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.738 3.015 -0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.492 1.936 0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.740 1.573 -2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.092 2.551 -2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.199 0.633 -2.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.278 0.768 -0.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.059 -0.169 -1.621 1.00 0.00 H new ATOM 386 N ASN A 29 5.362 5.733 1.609 1.00 0.00 N ATOM 387 CA ASN A 29 5.597 7.095 2.085 1.00 0.00 C ATOM 388 C ASN A 29 4.772 8.099 1.284 1.00 0.00 C ATOM 389 O ASN A 29 5.218 9.212 1.014 1.00 0.00 O ATOM 390 CB ASN A 29 7.088 7.454 2.009 1.00 0.00 C ATOM 391 CG ASN A 29 7.939 6.603 2.930 1.00 0.00 C ATOM 392 OD1 ASN A 29 7.743 6.593 4.142 1.00 0.00 O ATOM 393 ND2 ASN A 29 8.892 5.881 2.359 1.00 0.00 N ATOM 0 H ASN A 29 5.049 5.087 2.334 1.00 0.00 H new ATOM 0 HA ASN A 29 5.284 7.142 3.128 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.436 7.332 0.983 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.219 8.505 2.267 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.495 5.289 2.930 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.023 5.917 1.348 1.00 0.00 H new TER 400 ASN A 29