USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 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 Set 1.1: A 22 SER OG : rot 80:sc= 0.956 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -111:sc= 1.17 (180deg=-0.0491) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.185 (180deg=-0.185) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00308 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.406 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.307 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 33:sc= -1.13 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot -59:sc= 1.23 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.160 7.079 5.049 1.00 0.00 N ATOM 2 CA GLY A 1 2.814 8.204 4.199 1.00 0.00 C ATOM 3 C GLY A 1 3.557 8.211 2.871 1.00 0.00 C ATOM 4 O GLY A 1 3.639 9.242 2.212 1.00 0.00 O ATOM 0 H2 GLY A 1 2.620 7.135 5.936 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.741 8.187 4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.028 9.131 4.731 1.00 0.00 H new ATOM 8 N LEU A 2 4.078 7.056 2.466 1.00 0.00 N ATOM 9 CA LEU A 2 4.800 6.939 1.205 1.00 0.00 C ATOM 10 C LEU A 2 4.392 5.663 0.473 1.00 0.00 C ATOM 11 O LEU A 2 4.535 4.558 0.999 1.00 0.00 O ATOM 12 CB LEU A 2 6.314 6.929 1.452 1.00 0.00 C ATOM 13 CG LEU A 2 6.900 8.226 2.014 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.363 8.032 2.376 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.748 9.360 1.010 1.00 0.00 C ATOM 0 H LEU A 2 4.013 6.186 2.995 1.00 0.00 H new ATOM 0 HA LEU A 2 4.546 7.800 0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.546 6.117 2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.816 6.702 0.512 1.00 0.00 H new ATOM 0 HG LEU A 2 6.350 8.490 2.917 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.766 8.963 2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.451 7.248 3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.923 7.746 1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.170 10.274 1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.274 9.104 0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.691 9.515 0.793 1.00 0.00 H new ATOM 27 N PRO A 3 3.872 5.796 -0.754 1.00 0.00 N ATOM 28 CA PRO A 3 3.435 4.662 -1.574 1.00 0.00 C ATOM 29 C PRO A 3 4.614 3.923 -2.208 1.00 0.00 C ATOM 30 O PRO A 3 4.674 3.746 -3.423 1.00 0.00 O ATOM 31 CB PRO A 3 2.564 5.311 -2.664 1.00 0.00 C ATOM 32 CG PRO A 3 2.467 6.761 -2.308 1.00 0.00 C ATOM 33 CD PRO A 3 3.660 7.065 -1.452 1.00 0.00 C ATOM 0 HA PRO A 3 2.907 3.914 -0.982 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.011 5.181 -3.649 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.576 4.851 -2.699 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.463 7.382 -3.204 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.541 6.969 -1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.526 7.351 -2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.466 7.883 -0.759 1.00 0.00 H new ATOM 41 N VAL A 4 5.557 3.505 -1.378 1.00 0.00 N ATOM 42 CA VAL A 4 6.741 2.808 -1.860 1.00 0.00 C ATOM 43 C VAL A 4 6.664 1.304 -1.620 1.00 0.00 C ATOM 44 O VAL A 4 7.579 0.688 -1.075 1.00 0.00 O ATOM 45 CB VAL A 4 8.032 3.366 -1.232 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.375 4.720 -1.833 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.904 3.474 0.281 1.00 0.00 C ATOM 0 H VAL A 4 5.526 3.636 -0.367 1.00 0.00 H new ATOM 0 HA VAL A 4 6.772 2.982 -2.936 1.00 0.00 H new ATOM 0 HB VAL A 4 8.841 2.670 -1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.290 5.099 -1.378 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.522 4.614 -2.908 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.560 5.419 -1.645 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.830 3.871 0.697 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.079 4.142 0.530 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.711 2.487 0.701 1.00 0.00 H new ATOM 57 N CYS A 5 5.572 0.722 -2.065 1.00 0.00 N ATOM 58 CA CYS A 5 5.364 -0.716 -1.949 1.00 0.00 C ATOM 59 C CYS A 5 5.050 -1.296 -3.325 1.00 0.00 C ATOM 60 O CYS A 5 5.391 -2.437 -3.618 1.00 0.00 O ATOM 61 CB CYS A 5 4.251 -1.042 -0.948 1.00 0.00 C ATOM 62 SG CYS A 5 4.563 -0.398 0.731 1.00 0.00 S ATOM 0 H CYS A 5 4.805 1.222 -2.515 1.00 0.00 H new ATOM 0 HA CYS A 5 6.278 -1.172 -1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.311 -0.631 -1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.127 -2.124 -0.896 1.00 0.00 H new ATOM 67 N GLY A 6 4.422 -0.485 -4.175 1.00 0.00 N ATOM 68 CA GLY A 6 4.098 -0.916 -5.526 1.00 0.00 C ATOM 69 C GLY A 6 2.831 -1.743 -5.616 1.00 0.00 C ATOM 70 O GLY A 6 2.337 -2.007 -6.711 1.00 0.00 O ATOM 0 H GLY A 6 4.131 0.467 -3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.993 -0.037 -6.163 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.930 -1.499 -5.921 1.00 0.00 H new ATOM 74 N GLU A 7 2.308 -2.165 -4.478 1.00 0.00 N ATOM 75 CA GLU A 7 1.105 -2.980 -4.457 1.00 0.00 C ATOM 76 C GLU A 7 -0.149 -2.130 -4.420 1.00 0.00 C ATOM 77 O GLU A 7 -0.195 -1.077 -3.777 1.00 0.00 O ATOM 78 CB GLU A 7 1.091 -3.898 -3.240 1.00 0.00 C ATOM 79 CG GLU A 7 2.384 -4.663 -3.037 1.00 0.00 C ATOM 80 CD GLU A 7 2.475 -5.302 -1.669 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.705 -4.906 -0.764 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.341 -6.170 -1.478 1.00 0.00 O ATOM 0 H GLU A 7 2.696 -1.958 -3.558 1.00 0.00 H new ATOM 0 HA GLU A 7 1.115 -3.569 -5.374 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.888 -3.303 -2.350 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.271 -4.609 -3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.468 -5.436 -3.801 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.227 -3.986 -3.174 1.00 0.00 H new ATOM 89 N THR A 8 -1.178 -2.633 -5.071 1.00 0.00 N ATOM 90 CA THR A 8 -2.465 -1.985 -5.080 1.00 0.00 C ATOM 91 C THR A 8 -3.307 -2.626 -3.995 1.00 0.00 C ATOM 92 O THR A 8 -3.161 -3.816 -3.721 1.00 0.00 O ATOM 93 CB THR A 8 -3.171 -2.110 -6.440 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.134 -3.469 -6.894 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.521 -1.205 -7.476 1.00 0.00 C ATOM 0 H THR A 8 -1.142 -3.501 -5.606 1.00 0.00 H new ATOM 0 HA THR A 8 -2.329 -0.919 -4.898 1.00 0.00 H new ATOM 0 HB THR A 8 -4.208 -1.801 -6.311 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.588 -3.537 -7.760 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.039 -1.312 -8.429 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.583 -0.169 -7.144 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.475 -1.485 -7.598 1.00 0.00 H new ATOM 103 N CYS A 9 -4.159 -1.863 -3.347 1.00 0.00 N ATOM 104 CA CYS A 9 -4.951 -2.434 -2.274 1.00 0.00 C ATOM 105 C CYS A 9 -6.443 -2.238 -2.502 1.00 0.00 C ATOM 106 O CYS A 9 -7.209 -2.058 -1.561 1.00 0.00 O ATOM 107 CB CYS A 9 -4.508 -1.851 -0.926 1.00 0.00 C ATOM 108 SG CYS A 9 -5.222 -0.225 -0.511 1.00 0.00 S ATOM 0 H CYS A 9 -4.321 -0.873 -3.534 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.777 -3.510 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.771 -2.557 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.422 -1.764 -0.925 1.00 0.00 H new ATOM 113 N THR A 10 -6.867 -2.315 -3.756 1.00 0.00 N ATOM 114 CA THR A 10 -8.281 -2.175 -4.076 1.00 0.00 C ATOM 115 C THR A 10 -9.082 -3.297 -3.413 1.00 0.00 C ATOM 116 O THR A 10 -10.249 -3.127 -3.075 1.00 0.00 O ATOM 117 CB THR A 10 -8.532 -2.163 -5.601 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.915 -1.902 -5.873 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.120 -3.481 -6.247 1.00 0.00 C ATOM 0 H THR A 10 -6.260 -2.472 -4.560 1.00 0.00 H new ATOM 0 HA THR A 10 -8.614 -1.213 -3.686 1.00 0.00 H new ATOM 0 HB THR A 10 -7.920 -1.369 -6.030 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.062 -1.895 -6.842 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.311 -3.436 -7.319 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.058 -3.654 -6.074 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.696 -4.296 -5.810 1.00 0.00 H new ATOM 127 N LEU A 11 -8.421 -4.434 -3.220 1.00 0.00 N ATOM 128 CA LEU A 11 -9.033 -5.591 -2.578 1.00 0.00 C ATOM 129 C LEU A 11 -9.015 -5.459 -1.050 1.00 0.00 C ATOM 130 O LEU A 11 -9.534 -6.317 -0.341 1.00 0.00 O ATOM 131 CB LEU A 11 -8.337 -6.884 -3.028 1.00 0.00 C ATOM 132 CG LEU A 11 -6.842 -6.765 -3.363 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.015 -6.491 -2.118 1.00 0.00 C ATOM 134 CD2 LEU A 11 -6.356 -8.028 -4.057 1.00 0.00 C ATOM 0 H LEU A 11 -7.452 -4.579 -3.503 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.077 -5.636 -2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.454 -7.629 -2.241 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.856 -7.265 -3.907 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.715 -5.919 -4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.962 -6.413 -2.390 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.342 -5.557 -1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.146 -7.307 -1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.295 -7.931 -4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.507 -8.885 -3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.917 -8.175 -4.980 1.00 0.00 H new ATOM 146 N GLY A 12 -8.422 -4.373 -0.558 1.00 0.00 N ATOM 147 CA GLY A 12 -8.357 -4.138 0.875 1.00 0.00 C ATOM 148 C GLY A 12 -7.312 -4.990 1.571 1.00 0.00 C ATOM 149 O GLY A 12 -7.574 -5.570 2.624 1.00 0.00 O ATOM 0 H GLY A 12 -7.984 -3.650 -1.129 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.138 -3.086 1.055 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.334 -4.340 1.315 1.00 0.00 H new ATOM 153 N THR A 13 -6.126 -5.063 0.989 1.00 0.00 N ATOM 154 CA THR A 13 -5.033 -5.846 1.558 1.00 0.00 C ATOM 155 C THR A 13 -3.690 -5.329 1.044 1.00 0.00 C ATOM 156 O THR A 13 -3.621 -4.734 -0.029 1.00 0.00 O ATOM 157 CB THR A 13 -5.151 -7.347 1.205 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.521 -7.766 1.237 1.00 0.00 O ATOM 159 CG2 THR A 13 -4.350 -8.203 2.176 1.00 0.00 C ATOM 0 H THR A 13 -5.892 -4.588 0.118 1.00 0.00 H new ATOM 0 HA THR A 13 -5.094 -5.737 2.641 1.00 0.00 H new ATOM 0 HB THR A 13 -4.751 -7.478 0.200 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.577 -8.718 1.010 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.451 -9.254 1.904 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.299 -7.916 2.132 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.725 -8.053 3.188 1.00 0.00 H new ATOM 167 N CYS A 14 -2.637 -5.581 1.808 1.00 0.00 N ATOM 168 CA CYS A 14 -1.288 -5.178 1.453 1.00 0.00 C ATOM 169 C CYS A 14 -0.327 -6.259 1.915 1.00 0.00 C ATOM 170 O CYS A 14 -0.363 -6.677 3.073 1.00 0.00 O ATOM 171 CB CYS A 14 -0.916 -3.836 2.100 1.00 0.00 C ATOM 172 SG CYS A 14 -1.874 -2.414 1.478 1.00 0.00 S ATOM 0 H CYS A 14 -2.697 -6.075 2.698 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.228 -5.049 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.060 -3.913 3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.144 -3.646 1.933 1.00 0.00 H new ATOM 177 N TYR A 15 0.505 -6.717 1.004 1.00 0.00 N ATOM 178 CA TYR A 15 1.472 -7.762 1.301 1.00 0.00 C ATOM 179 C TYR A 15 2.732 -7.159 1.905 1.00 0.00 C ATOM 180 O TYR A 15 3.386 -7.773 2.749 1.00 0.00 O ATOM 181 CB TYR A 15 1.818 -8.562 0.039 1.00 0.00 C ATOM 182 CG TYR A 15 0.675 -9.395 -0.506 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.521 -8.808 -0.906 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.798 -10.773 -0.626 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.559 -9.571 -1.408 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.234 -11.542 -1.127 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.409 -10.937 -1.516 1.00 0.00 C ATOM 188 OH TYR A 15 -2.440 -11.701 -2.015 1.00 0.00 O ATOM 0 H TYR A 15 0.534 -6.381 0.041 1.00 0.00 H new ATOM 0 HA TYR A 15 1.025 -8.444 2.025 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.149 -7.870 -0.736 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.658 -9.220 0.260 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.641 -7.738 -0.823 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.717 -11.252 -0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.481 -9.100 -1.714 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.120 -12.613 -1.213 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.173 -12.644 -2.026 1.00 0.00 H new ATOM 198 N THR A 16 3.070 -5.956 1.460 1.00 0.00 N ATOM 199 CA THR A 16 4.250 -5.268 1.946 1.00 0.00 C ATOM 200 C THR A 16 4.142 -4.929 3.427 1.00 0.00 C ATOM 201 O THR A 16 3.053 -4.723 3.965 1.00 0.00 O ATOM 202 CB THR A 16 4.543 -3.988 1.171 1.00 0.00 C ATOM 203 OG1 THR A 16 3.318 -3.347 0.792 1.00 0.00 O ATOM 204 CG2 THR A 16 5.390 -4.278 -0.060 1.00 0.00 C ATOM 0 H THR A 16 2.539 -5.438 0.760 1.00 0.00 H new ATOM 0 HA THR A 16 5.073 -5.966 1.793 1.00 0.00 H new ATOM 0 HB THR A 16 5.107 -3.318 1.820 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.638 -3.507 1.480 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.585 -3.348 -0.595 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.336 -4.725 0.246 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.857 -4.968 -0.714 1.00 0.00 H new ATOM 212 N GLN A 17 5.290 -4.870 4.073 1.00 0.00 N ATOM 213 CA GLN A 17 5.359 -4.567 5.493 1.00 0.00 C ATOM 214 C GLN A 17 5.302 -3.065 5.744 1.00 0.00 C ATOM 215 O GLN A 17 5.948 -2.280 5.044 1.00 0.00 O ATOM 216 CB GLN A 17 6.633 -5.160 6.101 1.00 0.00 C ATOM 217 CG GLN A 17 7.918 -4.643 5.470 1.00 0.00 C ATOM 218 CD GLN A 17 9.151 -5.349 5.992 1.00 0.00 C ATOM 219 OE1 GLN A 17 9.330 -6.544 5.779 1.00 0.00 O ATOM 220 NE2 GLN A 17 10.007 -4.617 6.685 1.00 0.00 N ATOM 0 H GLN A 17 6.197 -5.029 3.634 1.00 0.00 H new ATOM 0 HA GLN A 17 4.492 -5.019 5.975 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.650 -4.940 7.168 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.601 -6.245 5.999 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.863 -4.769 4.389 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.008 -3.574 5.662 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.822 -3.626 6.840 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.852 -5.043 7.064 1.00 0.00 H new ATOM 229 N GLY A 18 4.528 -2.676 6.748 1.00 0.00 N ATOM 230 CA GLY A 18 4.396 -1.271 7.098 1.00 0.00 C ATOM 231 C GLY A 18 3.453 -0.510 6.187 1.00 0.00 C ATOM 232 O GLY A 18 3.046 0.608 6.506 1.00 0.00 O ATOM 0 H GLY A 18 3.984 -3.312 7.332 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.040 -1.192 8.125 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.379 -0.802 7.065 1.00 0.00 H new ATOM 236 N CYS A 19 3.112 -1.096 5.050 1.00 0.00 N ATOM 237 CA CYS A 19 2.220 -0.447 4.105 1.00 0.00 C ATOM 238 C CYS A 19 0.782 -0.488 4.596 1.00 0.00 C ATOM 239 O CYS A 19 0.329 -1.486 5.158 1.00 0.00 O ATOM 240 CB CYS A 19 2.332 -1.079 2.719 1.00 0.00 C ATOM 241 SG CYS A 19 2.726 0.128 1.409 1.00 0.00 S ATOM 0 H CYS A 19 3.439 -2.018 4.761 1.00 0.00 H new ATOM 0 HA CYS A 19 2.524 0.597 4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.104 -1.849 2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.393 -1.576 2.476 1.00 0.00 H new ATOM 246 N THR A 20 0.069 0.599 4.370 1.00 0.00 N ATOM 247 CA THR A 20 -1.320 0.703 4.773 1.00 0.00 C ATOM 248 C THR A 20 -2.185 0.894 3.543 1.00 0.00 C ATOM 249 O THR A 20 -1.782 1.583 2.602 1.00 0.00 O ATOM 250 CB THR A 20 -1.554 1.867 5.764 1.00 0.00 C ATOM 251 OG1 THR A 20 -1.073 3.102 5.212 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.860 1.596 7.092 1.00 0.00 C ATOM 0 H THR A 20 0.434 1.430 3.905 1.00 0.00 H new ATOM 0 HA THR A 20 -1.590 -0.220 5.286 1.00 0.00 H new ATOM 0 HB THR A 20 -2.627 1.947 5.938 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.117 3.020 5.011 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.039 2.428 7.773 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.255 0.679 7.529 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.212 1.486 6.927 1.00 0.00 H new ATOM 260 N CYS A 21 -3.349 0.273 3.533 1.00 0.00 N ATOM 261 CA CYS A 21 -4.235 0.376 2.392 1.00 0.00 C ATOM 262 C CYS A 21 -4.754 1.797 2.225 1.00 0.00 C ATOM 263 O CYS A 21 -5.391 2.359 3.114 1.00 0.00 O ATOM 264 CB CYS A 21 -5.406 -0.596 2.510 1.00 0.00 C ATOM 265 SG CYS A 21 -6.481 -0.632 1.037 1.00 0.00 S ATOM 0 H CYS A 21 -3.700 -0.304 4.297 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.654 0.112 1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.018 -1.598 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.005 -0.325 3.379 1.00 0.00 H new ATOM 270 N SER A 22 -4.475 2.354 1.068 1.00 0.00 N ATOM 271 CA SER A 22 -4.898 3.687 0.707 1.00 0.00 C ATOM 272 C SER A 22 -5.406 3.630 -0.721 1.00 0.00 C ATOM 273 O SER A 22 -4.708 4.038 -1.650 1.00 0.00 O ATOM 274 CB SER A 22 -3.734 4.664 0.846 1.00 0.00 C ATOM 275 OG SER A 22 -3.205 4.620 2.165 1.00 0.00 O ATOM 0 H SER A 22 -3.938 1.884 0.339 1.00 0.00 H new ATOM 0 HA SER A 22 -5.691 4.039 1.367 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.954 4.415 0.126 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.070 5.675 0.616 1.00 0.00 H new ATOM 0 HG SER A 22 -2.614 3.844 2.255 1.00 0.00 H new ATOM 281 N TRP A 23 -6.599 3.045 -0.863 1.00 0.00 N ATOM 282 CA TRP A 23 -7.249 2.822 -2.156 1.00 0.00 C ATOM 283 C TRP A 23 -6.869 3.864 -3.204 1.00 0.00 C ATOM 284 O TRP A 23 -6.989 5.070 -2.986 1.00 0.00 O ATOM 285 CB TRP A 23 -8.771 2.792 -1.992 1.00 0.00 C ATOM 286 CG TRP A 23 -9.481 2.256 -3.201 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.468 0.967 -3.653 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.286 2.996 -4.125 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.225 0.858 -4.793 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.739 2.090 -5.103 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.674 4.335 -4.217 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.557 2.482 -6.159 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.486 4.723 -5.267 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.921 3.799 -6.225 1.00 0.00 C ATOM 0 H TRP A 23 -7.147 2.709 -0.071 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.893 1.857 -2.515 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.026 2.180 -1.127 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.129 3.801 -1.785 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.939 0.152 -3.182 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.380 0.000 -5.323 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.346 5.054 -3.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.892 1.771 -6.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.790 5.756 -5.350 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.556 4.133 -7.032 1.00 0.00 H new ATOM 305 N PRO A 24 -6.385 3.384 -4.355 1.00 0.00 N ATOM 306 CA PRO A 24 -6.241 1.965 -4.627 1.00 0.00 C ATOM 307 C PRO A 24 -4.808 1.433 -4.475 1.00 0.00 C ATOM 308 O PRO A 24 -4.454 0.440 -5.110 1.00 0.00 O ATOM 309 CB PRO A 24 -6.662 1.911 -6.094 1.00 0.00 C ATOM 310 CG PRO A 24 -6.280 3.251 -6.671 1.00 0.00 C ATOM 311 CD PRO A 24 -5.963 4.172 -5.509 1.00 0.00 C ATOM 0 HA PRO A 24 -6.816 1.352 -3.933 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.157 1.099 -6.618 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.733 1.734 -6.189 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.417 3.153 -7.330 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.095 3.657 -7.271 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.902 4.419 -5.465 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.507 5.114 -5.578 1.00 0.00 H new ATOM 319 N ILE A 25 -3.976 2.073 -3.654 1.00 0.00 N ATOM 320 CA ILE A 25 -2.590 1.616 -3.495 1.00 0.00 C ATOM 321 C ILE A 25 -2.175 1.503 -2.033 1.00 0.00 C ATOM 322 O ILE A 25 -2.767 2.116 -1.150 1.00 0.00 O ATOM 323 CB ILE A 25 -1.587 2.566 -4.193 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.427 3.862 -3.381 1.00 0.00 C ATOM 325 CG2 ILE A 25 -2.026 2.866 -5.622 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.610 4.928 -4.079 1.00 0.00 C ATOM 0 H ILE A 25 -4.226 2.891 -3.099 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.562 0.630 -3.959 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.618 2.070 -4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.416 4.264 -3.158 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.957 3.625 -2.427 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.305 3.535 -6.091 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.080 1.936 -6.189 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.007 3.341 -5.609 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.543 5.810 -3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.392 4.547 -4.277 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.089 5.196 -5.021 1.00 0.00 H new ATOM 338 N CYS A 26 -1.127 0.736 -1.793 1.00 0.00 N ATOM 339 CA CYS A 26 -0.597 0.577 -0.453 1.00 0.00 C ATOM 340 C CYS A 26 0.436 1.671 -0.189 1.00 0.00 C ATOM 341 O CYS A 26 1.287 1.953 -1.038 1.00 0.00 O ATOM 342 CB CYS A 26 0.017 -0.812 -0.280 1.00 0.00 C ATOM 343 SG CYS A 26 -1.189 -2.169 -0.420 1.00 0.00 S ATOM 0 H CYS A 26 -0.626 0.213 -2.511 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.406 0.671 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.796 -0.951 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.500 -0.867 0.695 1.00 0.00 H new ATOM 348 N LYS A 27 0.345 2.302 0.971 1.00 0.00 N ATOM 349 CA LYS A 27 1.252 3.384 1.335 1.00 0.00 C ATOM 350 C LYS A 27 1.807 3.181 2.745 1.00 0.00 C ATOM 351 O LYS A 27 1.051 3.056 3.704 1.00 0.00 O ATOM 352 CB LYS A 27 0.495 4.715 1.218 1.00 0.00 C ATOM 353 CG LYS A 27 1.072 5.851 2.042 1.00 0.00 C ATOM 354 CD LYS A 27 0.376 7.175 1.748 1.00 0.00 C ATOM 355 CE LYS A 27 -1.142 7.064 1.843 1.00 0.00 C ATOM 356 NZ LYS A 27 -1.594 6.520 3.154 1.00 0.00 N ATOM 0 H LYS A 27 -0.352 2.083 1.682 1.00 0.00 H new ATOM 0 HA LYS A 27 2.106 3.393 0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.479 5.017 0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.540 4.556 1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.975 5.617 3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.138 5.946 1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.727 7.931 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.652 7.514 0.749 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.585 8.048 1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.507 6.422 1.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.993 5.569 3.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.785 6.465 3.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.321 7.145 3.557 1.00 0.00 H new ATOM 370 N ARG A 28 3.130 3.151 2.864 1.00 0.00 N ATOM 371 CA ARG A 28 3.782 2.964 4.157 1.00 0.00 C ATOM 372 C ARG A 28 4.353 4.277 4.664 1.00 0.00 C ATOM 373 O ARG A 28 5.037 4.984 3.930 1.00 0.00 O ATOM 374 CB ARG A 28 4.902 1.922 4.067 1.00 0.00 C ATOM 375 CG ARG A 28 6.033 2.308 3.124 1.00 0.00 C ATOM 376 CD ARG A 28 7.198 1.334 3.194 1.00 0.00 C ATOM 377 NE ARG A 28 6.897 0.061 2.542 1.00 0.00 N ATOM 378 CZ ARG A 28 7.784 -0.918 2.363 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.032 -0.779 2.802 1.00 0.00 N ATOM 380 NH2 ARG A 28 7.423 -2.033 1.737 1.00 0.00 N ATOM 0 H ARG A 28 3.774 3.254 2.080 1.00 0.00 H new ATOM 0 HA ARG A 28 3.026 2.606 4.856 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.313 1.759 5.063 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.476 0.974 3.738 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.655 2.346 2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.384 3.310 3.372 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.073 1.783 2.723 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.455 1.153 4.238 1.00 0.00 H new ATOM 0 HE ARG A 28 5.947 -0.088 2.202 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.313 0.079 3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.708 -1.530 2.663 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.468 -2.139 1.394 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.101 -2.783 1.599 1.00 0.00 H new ATOM 394 N ASN A 29 4.073 4.582 5.922 1.00 0.00 N ATOM 395 CA ASN A 29 4.557 5.810 6.572 1.00 0.00 C ATOM 396 C ASN A 29 4.311 7.047 5.707 1.00 0.00 C ATOM 397 O ASN A 29 5.142 7.949 5.643 1.00 0.00 O ATOM 398 CB ASN A 29 6.048 5.699 6.908 1.00 0.00 C ATOM 399 CG ASN A 29 6.338 4.608 7.920 1.00 0.00 C ATOM 400 OD1 ASN A 29 5.765 4.584 9.005 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.238 3.702 7.574 1.00 0.00 N ATOM 0 H ASN A 29 3.505 3.991 6.529 1.00 0.00 H new ATOM 0 HA ASN A 29 3.990 5.925 7.496 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.609 5.500 5.995 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.401 6.654 7.298 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.477 2.949 8.219 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.692 3.757 6.662 1.00 0.00 H new