USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.107 (180deg=-0.107) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 161:sc= 0.11 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot -36:sc= 0.597 USER MOD Single : A 17 SER OG : rot 85:sc= 1.21 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot -104:sc= 0.249 USER MOD Single : A 27 LYS NZ :NH3+ -130:sc= 0.765 (180deg=-0.0734) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.156 9.563 -0.333 1.00 0.00 N ATOM 2 CA GLY A 1 4.212 10.207 -1.228 1.00 0.00 C ATOM 3 C GLY A 1 4.213 9.589 -2.614 1.00 0.00 C ATOM 4 O GLY A 1 3.819 10.227 -3.586 1.00 0.00 O ATOM 0 H2 GLY A 1 5.118 10.021 0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.210 10.140 -0.804 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.455 11.267 -1.306 1.00 0.00 H new ATOM 8 N SER A 2 4.660 8.344 -2.703 1.00 0.00 N ATOM 9 CA SER A 2 4.718 7.639 -3.971 1.00 0.00 C ATOM 10 C SER A 2 4.069 6.265 -3.844 1.00 0.00 C ATOM 11 O SER A 2 4.048 5.677 -2.762 1.00 0.00 O ATOM 12 CB SER A 2 6.171 7.490 -4.424 1.00 0.00 C ATOM 13 OG SER A 2 6.844 8.737 -4.400 1.00 0.00 O ATOM 0 H SER A 2 4.989 7.800 -1.905 1.00 0.00 H new ATOM 0 HA SER A 2 4.171 8.218 -4.716 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.687 6.783 -3.775 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.200 7.077 -5.432 1.00 0.00 H new ATOM 0 HG SER A 2 7.771 8.614 -4.692 1.00 0.00 H new ATOM 19 N LEU A 3 3.540 5.767 -4.951 1.00 0.00 N ATOM 20 CA LEU A 3 2.890 4.461 -4.976 1.00 0.00 C ATOM 21 C LEU A 3 3.936 3.355 -4.885 1.00 0.00 C ATOM 22 O LEU A 3 4.998 3.450 -5.500 1.00 0.00 O ATOM 23 CB LEU A 3 2.070 4.301 -6.260 1.00 0.00 C ATOM 24 CG LEU A 3 1.095 5.443 -6.563 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.362 5.185 -7.870 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.104 5.622 -5.424 1.00 0.00 C ATOM 0 H LEU A 3 3.547 6.249 -5.850 1.00 0.00 H new ATOM 0 HA LEU A 3 2.220 4.387 -4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.757 4.200 -7.100 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.505 3.371 -6.197 1.00 0.00 H new ATOM 0 HG LEU A 3 1.669 6.364 -6.664 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.326 6.006 -8.069 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.084 5.111 -8.683 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.198 4.253 -7.795 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.579 6.438 -5.661 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.464 4.702 -5.288 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.643 5.855 -4.506 1.00 0.00 H new ATOM 38 N CYS A 4 3.644 2.315 -4.115 1.00 0.00 N ATOM 39 CA CYS A 4 4.578 1.209 -3.951 1.00 0.00 C ATOM 40 C CYS A 4 3.873 -0.028 -3.412 1.00 0.00 C ATOM 41 O CYS A 4 2.839 0.075 -2.756 1.00 0.00 O ATOM 42 CB CYS A 4 5.717 1.610 -3.012 1.00 0.00 C ATOM 43 SG CYS A 4 5.167 2.217 -1.384 1.00 0.00 S ATOM 0 H CYS A 4 2.772 2.214 -3.596 1.00 0.00 H new ATOM 0 HA CYS A 4 4.990 0.970 -4.931 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.371 0.750 -2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.313 2.385 -3.493 1.00 0.00 H new ATOM 48 N GLY A 5 4.430 -1.196 -3.702 1.00 0.00 N ATOM 49 CA GLY A 5 3.836 -2.433 -3.241 1.00 0.00 C ATOM 50 C GLY A 5 2.647 -2.842 -4.080 1.00 0.00 C ATOM 51 O GLY A 5 2.755 -2.955 -5.300 1.00 0.00 O ATOM 0 H GLY A 5 5.284 -1.308 -4.249 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.585 -3.225 -3.264 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.524 -2.320 -2.203 1.00 0.00 H new ATOM 55 N ASP A 6 1.518 -3.059 -3.426 1.00 0.00 N ATOM 56 CA ASP A 6 0.295 -3.457 -4.111 1.00 0.00 C ATOM 57 C ASP A 6 -0.895 -2.715 -3.500 1.00 0.00 C ATOM 58 O ASP A 6 -0.869 -1.485 -3.372 1.00 0.00 O ATOM 59 CB ASP A 6 0.112 -4.985 -4.019 1.00 0.00 C ATOM 60 CG ASP A 6 -0.999 -5.530 -4.911 1.00 0.00 C ATOM 61 OD1 ASP A 6 -1.701 -4.729 -5.565 1.00 0.00 O ATOM 62 OD2 ASP A 6 -1.185 -6.763 -4.932 1.00 0.00 O ATOM 0 H ASP A 6 1.421 -2.966 -2.415 1.00 0.00 H new ATOM 0 HA ASP A 6 0.360 -3.192 -5.166 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.051 -5.470 -4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.102 -5.254 -2.984 1.00 0.00 H new ATOM 67 N THR A 7 -1.932 -3.447 -3.133 1.00 0.00 N ATOM 68 CA THR A 7 -3.117 -2.856 -2.561 1.00 0.00 C ATOM 69 C THR A 7 -3.467 -3.503 -1.227 1.00 0.00 C ATOM 70 O THR A 7 -3.315 -4.712 -1.044 1.00 0.00 O ATOM 71 CB THR A 7 -4.301 -2.987 -3.529 1.00 0.00 C ATOM 72 OG1 THR A 7 -4.391 -4.335 -4.008 1.00 0.00 O ATOM 73 CG2 THR A 7 -4.153 -2.036 -4.705 1.00 0.00 C ATOM 0 H THR A 7 -1.971 -4.462 -3.225 1.00 0.00 H new ATOM 0 HA THR A 7 -2.911 -1.800 -2.387 1.00 0.00 H new ATOM 0 HB THR A 7 -5.212 -2.728 -2.989 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.290 -4.496 -4.364 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.005 -2.150 -5.375 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.113 -1.010 -4.340 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.234 -2.265 -5.245 1.00 0.00 H new ATOM 81 N CYS A 8 -3.930 -2.696 -0.288 1.00 0.00 N ATOM 82 CA CYS A 8 -4.288 -3.200 1.029 1.00 0.00 C ATOM 83 C CYS A 8 -5.766 -3.557 1.120 1.00 0.00 C ATOM 84 O CYS A 8 -6.241 -3.951 2.183 1.00 0.00 O ATOM 85 CB CYS A 8 -3.922 -2.189 2.116 1.00 0.00 C ATOM 86 SG CYS A 8 -2.129 -1.938 2.319 1.00 0.00 S ATOM 0 H CYS A 8 -4.067 -1.693 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.715 -4.114 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.388 -1.232 1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.342 -2.523 3.065 1.00 0.00 H new ATOM 91 N PHE A 9 -6.500 -3.436 0.015 1.00 0.00 N ATOM 92 CA PHE A 9 -7.911 -3.776 0.036 1.00 0.00 C ATOM 93 C PHE A 9 -8.079 -5.292 0.054 1.00 0.00 C ATOM 94 O PHE A 9 -9.084 -5.808 0.533 1.00 0.00 O ATOM 95 CB PHE A 9 -8.683 -3.107 -1.119 1.00 0.00 C ATOM 96 CG PHE A 9 -8.359 -3.572 -2.517 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.711 -4.842 -2.952 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.741 -2.714 -3.411 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.442 -5.248 -4.245 1.00 0.00 C ATOM 100 CE2 PHE A 9 -7.475 -3.114 -4.708 1.00 0.00 C ATOM 101 CZ PHE A 9 -7.823 -4.382 -5.124 1.00 0.00 C ATOM 0 H PHE A 9 -6.146 -3.112 -0.885 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.351 -3.379 0.951 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.749 -3.261 -0.949 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.504 -2.033 -1.069 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.202 -5.522 -2.271 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.463 -1.720 -3.092 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.716 -6.242 -4.568 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.995 -2.433 -5.395 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.612 -4.697 -6.135 1.00 0.00 H new ATOM 111 N VAL A 10 -7.063 -5.999 -0.441 1.00 0.00 N ATOM 112 CA VAL A 10 -7.079 -7.456 -0.444 1.00 0.00 C ATOM 113 C VAL A 10 -6.764 -7.960 0.958 1.00 0.00 C ATOM 114 O VAL A 10 -7.521 -8.726 1.549 1.00 0.00 O ATOM 115 CB VAL A 10 -6.043 -8.045 -1.429 1.00 0.00 C ATOM 116 CG1 VAL A 10 -6.133 -9.564 -1.463 1.00 0.00 C ATOM 117 CG2 VAL A 10 -6.227 -7.467 -2.822 1.00 0.00 C ATOM 0 H VAL A 10 -6.222 -5.585 -0.843 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.070 -7.778 -0.763 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.049 -7.769 -1.076 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.395 -9.957 -2.163 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.937 -9.962 -0.468 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.131 -9.862 -1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.486 -7.898 -3.495 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.227 -7.703 -3.185 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.100 -6.385 -2.787 1.00 0.00 H new ATOM 127 N LEU A 11 -5.638 -7.495 1.482 1.00 0.00 N ATOM 128 CA LEU A 11 -5.198 -7.858 2.819 1.00 0.00 C ATOM 129 C LEU A 11 -4.334 -6.737 3.388 1.00 0.00 C ATOM 130 O LEU A 11 -4.671 -6.124 4.398 1.00 0.00 O ATOM 131 CB LEU A 11 -4.419 -9.184 2.781 1.00 0.00 C ATOM 132 CG LEU A 11 -4.297 -9.939 4.116 1.00 0.00 C ATOM 133 CD1 LEU A 11 -3.316 -9.255 5.057 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.661 -10.075 4.777 1.00 0.00 C ATOM 0 H LEU A 11 -5.008 -6.859 0.994 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.066 -7.996 3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.899 -9.843 2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.415 -8.981 2.409 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.910 -10.935 3.899 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.255 -9.816 5.990 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.331 -9.217 4.591 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.658 -8.241 5.265 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.556 -10.611 5.720 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.074 -9.084 4.967 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.331 -10.627 4.118 1.00 0.00 H new ATOM 146 N GLY A 12 -3.219 -6.479 2.722 1.00 0.00 N ATOM 147 CA GLY A 12 -2.309 -5.443 3.161 1.00 0.00 C ATOM 148 C GLY A 12 -0.894 -5.708 2.694 1.00 0.00 C ATOM 149 O GLY A 12 -0.506 -6.864 2.523 1.00 0.00 O ATOM 0 H GLY A 12 -2.927 -6.973 1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.644 -4.478 2.779 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.327 -5.379 4.249 1.00 0.00 H new ATOM 153 N CYS A 13 -0.124 -4.651 2.482 1.00 0.00 N ATOM 154 CA CYS A 13 1.255 -4.798 2.038 1.00 0.00 C ATOM 155 C CYS A 13 2.123 -5.364 3.156 1.00 0.00 C ATOM 156 O CYS A 13 2.116 -4.857 4.275 1.00 0.00 O ATOM 157 CB CYS A 13 1.820 -3.459 1.553 1.00 0.00 C ATOM 158 SG CYS A 13 1.384 -3.056 -0.172 1.00 0.00 S ATOM 0 H CYS A 13 -0.428 -3.686 2.609 1.00 0.00 H new ATOM 0 HA CYS A 13 1.265 -5.497 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.456 -2.665 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.906 -3.478 1.648 1.00 0.00 H new ATOM 163 N ASN A 14 2.863 -6.424 2.838 1.00 0.00 N ATOM 164 CA ASN A 14 3.742 -7.076 3.805 1.00 0.00 C ATOM 165 C ASN A 14 4.849 -6.125 4.244 1.00 0.00 C ATOM 166 O ASN A 14 5.301 -6.156 5.387 1.00 0.00 O ATOM 167 CB ASN A 14 4.352 -8.345 3.199 1.00 0.00 C ATOM 168 CG ASN A 14 5.225 -9.105 4.184 1.00 0.00 C ATOM 169 OD1 ASN A 14 4.756 -9.566 5.220 1.00 0.00 O ATOM 170 ND2 ASN A 14 6.502 -9.246 3.861 1.00 0.00 N ATOM 0 H ASN A 14 2.871 -6.852 1.912 1.00 0.00 H new ATOM 0 HA ASN A 14 3.150 -7.351 4.678 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.551 -8.998 2.851 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.946 -8.076 2.326 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.132 -9.752 4.483 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.855 -8.848 2.991 1.00 0.00 H new ATOM 177 N ASP A 15 5.273 -5.272 3.318 1.00 0.00 N ATOM 178 CA ASP A 15 6.315 -4.293 3.593 1.00 0.00 C ATOM 179 C ASP A 15 5.812 -3.230 4.564 1.00 0.00 C ATOM 180 O ASP A 15 4.765 -2.622 4.345 1.00 0.00 O ATOM 181 CB ASP A 15 6.784 -3.639 2.294 1.00 0.00 C ATOM 182 CG ASP A 15 7.594 -2.389 2.550 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.616 -2.475 3.264 1.00 0.00 O ATOM 184 OD2 ASP A 15 7.195 -1.318 2.061 1.00 0.00 O ATOM 0 H ASP A 15 4.908 -5.240 2.366 1.00 0.00 H new ATOM 0 HA ASP A 15 7.158 -4.810 4.052 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.384 -4.350 1.726 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.918 -3.391 1.680 1.00 0.00 H new ATOM 189 N SER A 16 6.558 -3.026 5.639 1.00 0.00 N ATOM 190 CA SER A 16 6.195 -2.054 6.662 1.00 0.00 C ATOM 191 C SER A 16 6.602 -0.631 6.274 1.00 0.00 C ATOM 192 O SER A 16 6.393 0.310 7.043 1.00 0.00 O ATOM 193 CB SER A 16 6.834 -2.446 8.001 1.00 0.00 C ATOM 194 OG SER A 16 6.434 -1.574 9.044 1.00 0.00 O ATOM 0 H SER A 16 7.427 -3.526 5.827 1.00 0.00 H new ATOM 0 HA SER A 16 5.109 -2.063 6.759 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.554 -3.469 8.253 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.920 -2.427 7.906 1.00 0.00 H new ATOM 0 HG SER A 16 6.347 -0.663 8.693 1.00 0.00 H new ATOM 200 N SER A 17 7.181 -0.470 5.095 1.00 0.00 N ATOM 201 CA SER A 17 7.606 0.841 4.640 1.00 0.00 C ATOM 202 C SER A 17 6.462 1.546 3.917 1.00 0.00 C ATOM 203 O SER A 17 6.250 2.750 4.084 1.00 0.00 O ATOM 204 CB SER A 17 8.816 0.708 3.716 1.00 0.00 C ATOM 205 OG SER A 17 9.748 -0.230 4.228 1.00 0.00 O ATOM 0 H SER A 17 7.366 -1.229 4.439 1.00 0.00 H new ATOM 0 HA SER A 17 7.890 1.439 5.506 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.488 0.395 2.725 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.298 1.679 3.601 1.00 0.00 H new ATOM 0 HG SER A 17 9.489 -1.133 3.951 1.00 0.00 H new ATOM 211 N CYS A 18 5.714 0.791 3.128 1.00 0.00 N ATOM 212 CA CYS A 18 4.588 1.345 2.396 1.00 0.00 C ATOM 213 C CYS A 18 3.335 1.286 3.259 1.00 0.00 C ATOM 214 O CYS A 18 2.957 0.229 3.761 1.00 0.00 O ATOM 215 CB CYS A 18 4.388 0.597 1.075 1.00 0.00 C ATOM 216 SG CYS A 18 5.782 0.779 -0.090 1.00 0.00 S ATOM 0 H CYS A 18 5.867 -0.206 2.979 1.00 0.00 H new ATOM 0 HA CYS A 18 4.793 2.389 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.239 -0.462 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.477 0.958 0.597 1.00 0.00 H new ATOM 221 N SER A 19 2.710 2.438 3.452 1.00 0.00 N ATOM 222 CA SER A 19 1.521 2.537 4.279 1.00 0.00 C ATOM 223 C SER A 19 0.276 2.079 3.532 1.00 0.00 C ATOM 224 O SER A 19 0.160 2.258 2.317 1.00 0.00 O ATOM 225 CB SER A 19 1.341 3.972 4.756 1.00 0.00 C ATOM 226 OG SER A 19 2.583 4.530 5.149 1.00 0.00 O ATOM 0 H SER A 19 3.011 3.322 3.043 1.00 0.00 H new ATOM 0 HA SER A 19 1.655 1.879 5.137 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.903 4.573 3.959 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.644 3.997 5.594 1.00 0.00 H new ATOM 0 HG SER A 19 2.446 5.452 5.450 1.00 0.00 H new ATOM 232 N CYS A 20 -0.650 1.502 4.277 1.00 0.00 N ATOM 233 CA CYS A 20 -1.906 1.015 3.725 1.00 0.00 C ATOM 234 C CYS A 20 -2.902 2.148 3.503 1.00 0.00 C ATOM 235 O CYS A 20 -3.974 2.174 4.107 1.00 0.00 O ATOM 236 CB CYS A 20 -2.517 -0.051 4.635 1.00 0.00 C ATOM 237 SG CYS A 20 -1.885 -1.728 4.323 1.00 0.00 S ATOM 0 H CYS A 20 -0.554 1.357 5.282 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.684 0.570 2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.320 0.214 5.674 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.599 -0.050 4.505 1.00 0.00 H new ATOM 242 N ASN A 21 -2.555 3.067 2.617 1.00 0.00 N ATOM 243 CA ASN A 21 -3.435 4.182 2.298 1.00 0.00 C ATOM 244 C ASN A 21 -4.364 3.750 1.179 1.00 0.00 C ATOM 245 O ASN A 21 -4.129 4.065 0.013 1.00 0.00 O ATOM 246 CB ASN A 21 -2.631 5.414 1.876 1.00 0.00 C ATOM 247 CG ASN A 21 -3.504 6.645 1.708 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.045 7.173 2.677 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.653 7.104 0.476 1.00 0.00 N ATOM 0 H ASN A 21 -1.672 3.064 2.106 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.011 4.455 3.182 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.862 5.616 2.622 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.117 5.205 0.938 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.234 7.925 0.304 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.187 6.637 -0.302 1.00 0.00 H new ATOM 256 N TYR A 22 -5.388 2.984 1.564 1.00 0.00 N ATOM 257 CA TYR A 22 -6.381 2.420 0.644 1.00 0.00 C ATOM 258 C TYR A 22 -6.679 3.323 -0.548 1.00 0.00 C ATOM 259 O TYR A 22 -6.781 4.542 -0.422 1.00 0.00 O ATOM 260 CB TYR A 22 -7.680 2.101 1.389 1.00 0.00 C ATOM 261 CG TYR A 22 -7.609 0.851 2.243 1.00 0.00 C ATOM 262 CD1 TYR A 22 -6.636 0.702 3.223 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.522 -0.181 2.066 1.00 0.00 C ATOM 264 CE1 TYR A 22 -6.573 -0.438 4.000 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.466 -1.325 2.840 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.489 -1.447 3.804 1.00 0.00 C ATOM 267 OH TYR A 22 -7.427 -2.585 4.573 1.00 0.00 O ATOM 0 H TYR A 22 -5.554 2.734 2.539 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.944 1.504 0.248 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.940 2.948 2.024 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.485 1.987 0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.916 1.492 3.380 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.289 -0.088 1.311 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.809 -0.537 4.757 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.183 -2.118 2.690 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.045 -3.316 4.045 1.00 0.00 H new ATOM 277 N PRO A 23 -6.807 2.715 -1.735 1.00 0.00 N ATOM 278 CA PRO A 23 -6.694 1.262 -1.905 1.00 0.00 C ATOM 279 C PRO A 23 -5.254 0.730 -2.018 1.00 0.00 C ATOM 280 O PRO A 23 -4.972 -0.391 -1.589 1.00 0.00 O ATOM 281 CB PRO A 23 -7.451 1.025 -3.211 1.00 0.00 C ATOM 282 CG PRO A 23 -7.251 2.276 -4.002 1.00 0.00 C ATOM 283 CD PRO A 23 -7.097 3.400 -3.007 1.00 0.00 C ATOM 0 HA PRO A 23 -7.084 0.737 -1.033 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.062 0.156 -3.741 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.509 0.839 -3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.367 2.196 -4.635 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.100 2.457 -4.661 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.289 4.075 -3.290 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.005 4.000 -2.939 1.00 0.00 H new ATOM 291 N ILE A 24 -4.371 1.510 -2.625 1.00 0.00 N ATOM 292 CA ILE A 24 -2.978 1.093 -2.836 1.00 0.00 C ATOM 293 C ILE A 24 -2.054 1.474 -1.678 1.00 0.00 C ATOM 294 O ILE A 24 -2.402 2.280 -0.826 1.00 0.00 O ATOM 295 CB ILE A 24 -2.392 1.686 -4.145 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.144 3.202 -4.024 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.307 1.389 -5.325 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.399 4.053 -3.979 1.00 0.00 C ATOM 0 H ILE A 24 -4.588 2.440 -2.984 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.018 0.006 -2.904 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.428 1.207 -4.318 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.563 3.389 -3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.534 3.524 -4.868 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.879 1.813 -6.233 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.411 0.310 -5.442 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.287 1.831 -5.146 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.123 5.104 -3.893 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.974 3.902 -4.893 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.003 3.765 -3.119 1.00 0.00 H new ATOM 310 N CYS A 25 -0.861 0.897 -1.675 1.00 0.00 N ATOM 311 CA CYS A 25 0.131 1.190 -0.648 1.00 0.00 C ATOM 312 C CYS A 25 0.990 2.372 -1.102 1.00 0.00 C ATOM 313 O CYS A 25 1.301 2.499 -2.291 1.00 0.00 O ATOM 314 CB CYS A 25 0.997 -0.041 -0.380 1.00 0.00 C ATOM 315 SG CYS A 25 0.037 -1.547 -0.012 1.00 0.00 S ATOM 0 H CYS A 25 -0.555 0.221 -2.374 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.373 1.453 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.628 -0.226 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.662 0.169 0.458 1.00 0.00 H new ATOM 320 N VAL A 26 1.354 3.255 -0.174 1.00 0.00 N ATOM 321 CA VAL A 26 2.148 4.428 -0.525 1.00 0.00 C ATOM 322 C VAL A 26 3.286 4.671 0.460 1.00 0.00 C ATOM 323 O VAL A 26 3.168 4.398 1.653 1.00 0.00 O ATOM 324 CB VAL A 26 1.285 5.711 -0.603 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.237 5.601 -1.701 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.626 6.005 0.737 1.00 0.00 C ATOM 0 H VAL A 26 1.115 3.182 0.815 1.00 0.00 H new ATOM 0 HA VAL A 26 2.566 4.211 -1.508 1.00 0.00 H new ATOM 0 HB VAL A 26 1.947 6.541 -0.849 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.354 6.516 -1.733 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.731 5.454 -2.662 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.417 4.753 -1.496 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.025 6.911 0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.014 5.169 1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.394 6.146 1.497 1.00 0.00 H new ATOM 336 N LYS A 27 4.380 5.207 -0.057 1.00 0.00 N ATOM 337 CA LYS A 27 5.552 5.524 0.743 1.00 0.00 C ATOM 338 C LYS A 27 6.259 6.713 0.113 1.00 0.00 C ATOM 339 O LYS A 27 6.427 6.751 -1.105 1.00 0.00 O ATOM 340 CB LYS A 27 6.506 4.330 0.812 1.00 0.00 C ATOM 341 CG LYS A 27 7.651 4.519 1.793 1.00 0.00 C ATOM 342 CD LYS A 27 8.723 3.455 1.619 1.00 0.00 C ATOM 343 CE LYS A 27 9.480 3.629 0.311 1.00 0.00 C ATOM 344 NZ LYS A 27 10.257 4.897 0.282 1.00 0.00 N ATOM 0 H LYS A 27 4.480 5.435 -1.046 1.00 0.00 H new ATOM 0 HA LYS A 27 5.240 5.763 1.760 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.941 3.441 1.093 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.916 4.146 -0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.092 5.506 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.266 4.484 2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.422 3.503 2.454 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.263 2.467 1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.156 2.786 0.168 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.775 3.616 -0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.052 5.410 -0.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.990 5.487 1.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.274 4.682 0.329 1.00 0.00 H new ATOM 358 N ASP A 28 6.655 7.681 0.938 1.00 0.00 N ATOM 359 CA ASP A 28 7.339 8.890 0.459 1.00 0.00 C ATOM 360 C ASP A 28 6.465 9.625 -0.552 1.00 0.00 C ATOM 361 O ASP A 28 6.959 10.216 -1.510 1.00 0.00 O ATOM 362 CB ASP A 28 8.694 8.547 -0.181 1.00 0.00 C ATOM 363 CG ASP A 28 9.693 7.975 0.804 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.363 6.976 1.481 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.822 8.487 0.875 1.00 0.00 O ATOM 0 H ASP A 28 6.515 7.655 1.948 1.00 0.00 H new ATOM 0 HA ASP A 28 7.519 9.534 1.320 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.537 7.830 -0.986 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.113 9.446 -0.632 1.00 0.00 H new