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 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.65 (180deg=-0.65) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.246 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 82:sc= 0.639 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 141:sc= -0.798! (180deg=-4.3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.604 8.389 -0.447 1.00 0.00 N ATOM 2 CA GLY A 1 5.257 9.309 -1.503 1.00 0.00 C ATOM 3 C GLY A 1 5.026 8.617 -2.834 1.00 0.00 C ATOM 4 O GLY A 1 4.144 9.017 -3.592 1.00 0.00 O ATOM 0 H2 GLY A 1 5.750 8.915 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.357 9.855 -1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.054 10.044 -1.614 1.00 0.00 H new ATOM 8 N THR A 2 5.816 7.589 -3.138 1.00 0.00 N ATOM 9 CA THR A 2 5.663 6.889 -4.413 1.00 0.00 C ATOM 10 C THR A 2 4.851 5.606 -4.258 1.00 0.00 C ATOM 11 O THR A 2 5.302 4.665 -3.618 1.00 0.00 O ATOM 12 CB THR A 2 7.036 6.557 -5.026 1.00 0.00 C ATOM 13 OG1 THR A 2 7.892 5.986 -4.030 1.00 0.00 O ATOM 14 CG2 THR A 2 7.687 7.805 -5.605 1.00 0.00 C ATOM 0 H THR A 2 6.554 7.227 -2.534 1.00 0.00 H new ATOM 0 HA THR A 2 5.124 7.560 -5.081 1.00 0.00 H new ATOM 0 HB THR A 2 6.885 5.838 -5.831 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.763 5.776 -4.428 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.656 7.545 -6.032 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.047 8.222 -6.383 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.825 8.543 -4.815 1.00 0.00 H new ATOM 22 N PRO A 3 3.642 5.547 -4.849 1.00 0.00 N ATOM 23 CA PRO A 3 2.770 4.366 -4.769 1.00 0.00 C ATOM 24 C PRO A 3 3.502 3.072 -5.114 1.00 0.00 C ATOM 25 O PRO A 3 4.174 2.981 -6.139 1.00 0.00 O ATOM 26 CB PRO A 3 1.684 4.659 -5.803 1.00 0.00 C ATOM 27 CG PRO A 3 1.627 6.144 -5.871 1.00 0.00 C ATOM 28 CD PRO A 3 3.033 6.629 -5.644 1.00 0.00 C ATOM 0 HA PRO A 3 2.388 4.211 -3.760 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.931 4.226 -6.772 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.725 4.238 -5.502 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.253 6.475 -6.840 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.951 6.543 -5.115 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.562 6.783 -6.585 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.049 7.579 -5.109 1.00 0.00 H new ATOM 36 N CYS A 4 3.380 2.080 -4.240 1.00 0.00 N ATOM 37 CA CYS A 4 4.049 0.797 -4.435 1.00 0.00 C ATOM 38 C CYS A 4 3.190 -0.166 -5.247 1.00 0.00 C ATOM 39 O CYS A 4 3.442 -1.368 -5.259 1.00 0.00 O ATOM 40 CB CYS A 4 4.377 0.182 -3.073 1.00 0.00 C ATOM 41 SG CYS A 4 5.118 1.371 -1.906 1.00 0.00 S ATOM 0 H CYS A 4 2.823 2.139 -3.387 1.00 0.00 H new ATOM 0 HA CYS A 4 4.968 0.973 -4.994 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.465 -0.225 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.063 -0.653 -3.215 1.00 0.00 H new ATOM 46 N GLY A 5 2.177 0.372 -5.925 1.00 0.00 N ATOM 47 CA GLY A 5 1.292 -0.456 -6.729 1.00 0.00 C ATOM 48 C GLY A 5 0.610 -1.526 -5.899 1.00 0.00 C ATOM 49 O GLY A 5 0.340 -2.624 -6.380 1.00 0.00 O ATOM 0 H GLY A 5 1.954 1.367 -5.932 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.537 0.172 -7.202 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.863 -0.926 -7.530 1.00 0.00 H new ATOM 53 N GLU A 6 0.344 -1.197 -4.646 1.00 0.00 N ATOM 54 CA GLU A 6 -0.293 -2.115 -3.721 1.00 0.00 C ATOM 55 C GLU A 6 -1.363 -1.367 -2.937 1.00 0.00 C ATOM 56 O GLU A 6 -1.212 -0.177 -2.659 1.00 0.00 O ATOM 57 CB GLU A 6 0.763 -2.710 -2.783 1.00 0.00 C ATOM 58 CG GLU A 6 0.280 -3.894 -1.966 1.00 0.00 C ATOM 59 CD GLU A 6 1.391 -4.503 -1.136 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.001 -3.776 -0.329 1.00 0.00 O ATOM 61 OE2 GLU A 6 1.658 -5.714 -1.279 1.00 0.00 O ATOM 0 H GLU A 6 0.564 -0.286 -4.243 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.766 -2.933 -4.265 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.624 -3.020 -3.375 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.107 -1.931 -2.103 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.530 -3.575 -1.310 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.131 -4.652 -2.634 1.00 0.00 H new ATOM 68 N SER A 7 -2.448 -2.044 -2.606 1.00 0.00 N ATOM 69 CA SER A 7 -3.539 -1.415 -1.883 1.00 0.00 C ATOM 70 C SER A 7 -4.083 -2.314 -0.784 1.00 0.00 C ATOM 71 O SER A 7 -4.021 -3.539 -0.878 1.00 0.00 O ATOM 72 CB SER A 7 -4.653 -1.035 -2.854 1.00 0.00 C ATOM 73 OG SER A 7 -4.690 -1.922 -3.961 1.00 0.00 O ATOM 0 H SER A 7 -2.597 -3.029 -2.826 1.00 0.00 H new ATOM 0 HA SER A 7 -3.149 -0.516 -1.406 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.612 -1.053 -2.337 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.500 -0.015 -3.206 1.00 0.00 H new ATOM 0 HG SER A 7 -5.413 -1.658 -4.567 1.00 0.00 H new ATOM 79 N CYS A 8 -4.622 -1.690 0.250 1.00 0.00 N ATOM 80 CA CYS A 8 -5.189 -2.417 1.379 1.00 0.00 C ATOM 81 C CYS A 8 -6.709 -2.285 1.385 1.00 0.00 C ATOM 82 O CYS A 8 -7.331 -2.132 2.434 1.00 0.00 O ATOM 83 CB CYS A 8 -4.598 -1.908 2.703 1.00 0.00 C ATOM 84 SG CYS A 8 -4.956 -0.154 3.077 1.00 0.00 S ATOM 0 H CYS A 8 -4.680 -0.675 0.333 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.933 -3.471 1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.981 -2.524 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.517 -2.047 2.680 1.00 0.00 H new ATOM 89 N VAL A 9 -7.301 -2.340 0.196 1.00 0.00 N ATOM 90 CA VAL A 9 -8.747 -2.217 0.052 1.00 0.00 C ATOM 91 C VAL A 9 -9.459 -3.467 0.557 1.00 0.00 C ATOM 92 O VAL A 9 -10.491 -3.387 1.219 1.00 0.00 O ATOM 93 CB VAL A 9 -9.150 -1.957 -1.411 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.623 -1.590 -1.510 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.282 -0.871 -2.028 1.00 0.00 C ATOM 0 H VAL A 9 -6.800 -2.469 -0.683 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.052 -1.363 0.656 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.991 -2.878 -1.972 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.884 -1.411 -2.553 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.229 -2.408 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.813 -0.688 -0.928 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.586 -0.706 -3.062 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.399 0.054 -1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.238 -1.182 -2.002 1.00 0.00 H new ATOM 105 N TYR A 10 -8.897 -4.619 0.234 1.00 0.00 N ATOM 106 CA TYR A 10 -9.470 -5.896 0.650 1.00 0.00 C ATOM 107 C TYR A 10 -8.531 -6.620 1.606 1.00 0.00 C ATOM 108 O TYR A 10 -8.944 -7.104 2.657 1.00 0.00 O ATOM 109 CB TYR A 10 -9.757 -6.792 -0.561 1.00 0.00 C ATOM 110 CG TYR A 10 -10.939 -6.354 -1.402 1.00 0.00 C ATOM 111 CD1 TYR A 10 -10.909 -5.170 -2.126 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.089 -7.132 -1.466 1.00 0.00 C ATOM 113 CE1 TYR A 10 -11.989 -4.773 -2.892 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.173 -6.742 -2.229 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.118 -5.562 -2.939 1.00 0.00 C ATOM 116 OH TYR A 10 -14.195 -5.170 -3.700 1.00 0.00 O ATOM 0 H TYR A 10 -8.042 -4.701 -0.316 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.409 -5.684 1.161 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.869 -6.822 -1.193 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.934 -7.809 -0.211 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.027 -4.548 -2.090 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.136 -8.057 -0.910 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.948 -3.850 -3.451 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.059 -7.359 -2.269 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.909 -5.838 -3.625 1.00 0.00 H new ATOM 126 N ILE A 11 -7.266 -6.689 1.226 1.00 0.00 N ATOM 127 CA ILE A 11 -6.254 -7.349 2.034 1.00 0.00 C ATOM 128 C ILE A 11 -5.136 -6.373 2.370 1.00 0.00 C ATOM 129 O ILE A 11 -4.901 -5.421 1.628 1.00 0.00 O ATOM 130 CB ILE A 11 -5.660 -8.583 1.316 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.096 -8.189 -0.055 1.00 0.00 C ATOM 132 CG2 ILE A 11 -6.714 -9.673 1.173 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.390 -9.320 -0.774 1.00 0.00 C ATOM 0 H ILE A 11 -6.913 -6.292 0.355 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.738 -7.690 2.949 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.842 -8.975 1.920 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.910 -7.825 -0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.398 -7.361 0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.280 -10.535 0.666 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.064 -9.972 2.161 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.553 -9.293 0.590 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.019 -8.965 -1.735 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.554 -9.670 -0.169 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.089 -10.141 -0.936 1.00 0.00 H new ATOM 145 N PRO A 12 -4.434 -6.588 3.493 1.00 0.00 N ATOM 146 CA PRO A 12 -3.339 -5.715 3.908 1.00 0.00 C ATOM 147 C PRO A 12 -2.162 -5.788 2.944 1.00 0.00 C ATOM 148 O PRO A 12 -1.972 -6.789 2.251 1.00 0.00 O ATOM 149 CB PRO A 12 -2.927 -6.238 5.286 1.00 0.00 C ATOM 150 CG PRO A 12 -4.004 -7.187 5.701 1.00 0.00 C ATOM 151 CD PRO A 12 -4.644 -7.692 4.438 1.00 0.00 C ATOM 0 HA PRO A 12 -3.648 -4.670 3.926 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.960 -6.740 5.241 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.829 -5.421 6.001 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.591 -8.011 6.282 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.738 -6.687 6.334 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.178 -8.614 4.091 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.704 -7.905 4.580 1.00 0.00 H new ATOM 159 N CYS A 13 -1.386 -4.722 2.904 1.00 0.00 N ATOM 160 CA CYS A 13 -0.228 -4.644 2.025 1.00 0.00 C ATOM 161 C CYS A 13 0.863 -5.617 2.459 1.00 0.00 C ATOM 162 O CYS A 13 1.280 -5.622 3.619 1.00 0.00 O ATOM 163 CB CYS A 13 0.329 -3.219 2.016 1.00 0.00 C ATOM 164 SG CYS A 13 -0.828 -1.961 1.385 1.00 0.00 S ATOM 0 H CYS A 13 -1.536 -3.890 3.474 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.551 -4.917 1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.621 -2.950 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.234 -3.200 1.409 1.00 0.00 H new ATOM 169 N ILE A 14 1.331 -6.423 1.517 1.00 0.00 N ATOM 170 CA ILE A 14 2.387 -7.385 1.786 1.00 0.00 C ATOM 171 C ILE A 14 3.740 -6.737 1.526 1.00 0.00 C ATOM 172 O ILE A 14 4.673 -6.863 2.318 1.00 0.00 O ATOM 173 CB ILE A 14 2.240 -8.645 0.904 1.00 0.00 C ATOM 174 CG1 ILE A 14 0.846 -9.258 1.082 1.00 0.00 C ATOM 175 CG2 ILE A 14 3.320 -9.664 1.245 1.00 0.00 C ATOM 176 CD1 ILE A 14 0.576 -10.436 0.169 1.00 0.00 C ATOM 0 H ILE A 14 0.993 -6.429 0.555 1.00 0.00 H new ATOM 0 HA ILE A 14 2.312 -7.691 2.829 1.00 0.00 H new ATOM 0 HB ILE A 14 2.361 -8.355 -0.140 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.730 -9.578 2.117 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.095 -8.489 0.900 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.201 -10.545 0.614 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.302 -9.224 1.073 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.230 -9.953 2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.429 -10.816 0.353 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.659 -10.118 -0.870 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.303 -11.224 0.366 1.00 0.00 H new ATOM 188 N SER A 15 3.822 -6.023 0.414 1.00 0.00 N ATOM 189 CA SER A 15 5.036 -5.324 0.021 1.00 0.00 C ATOM 190 C SER A 15 5.254 -4.106 0.915 1.00 0.00 C ATOM 191 O SER A 15 6.374 -3.621 1.066 1.00 0.00 O ATOM 192 CB SER A 15 4.929 -4.893 -1.442 1.00 0.00 C ATOM 193 OG SER A 15 4.367 -5.929 -2.232 1.00 0.00 O ATOM 0 H SER A 15 3.049 -5.912 -0.242 1.00 0.00 H new ATOM 0 HA SER A 15 5.888 -5.994 0.134 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.313 -3.997 -1.518 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.917 -4.634 -1.823 1.00 0.00 H new ATOM 0 HG SER A 15 3.391 -5.915 -2.144 1.00 0.00 H new ATOM 199 N GLY A 16 4.158 -3.622 1.495 1.00 0.00 N ATOM 200 CA GLY A 16 4.184 -2.458 2.369 1.00 0.00 C ATOM 201 C GLY A 16 5.196 -2.550 3.498 1.00 0.00 C ATOM 202 O GLY A 16 5.578 -1.533 4.073 1.00 0.00 O ATOM 0 H GLY A 16 3.230 -4.027 1.371 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.403 -1.573 1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.191 -2.316 2.796 1.00 0.00 H new ATOM 206 N VAL A 17 5.637 -3.762 3.811 1.00 0.00 N ATOM 207 CA VAL A 17 6.613 -3.978 4.877 1.00 0.00 C ATOM 208 C VAL A 17 7.928 -3.251 4.601 1.00 0.00 C ATOM 209 O VAL A 17 8.725 -3.027 5.509 1.00 0.00 O ATOM 210 CB VAL A 17 6.896 -5.479 5.103 1.00 0.00 C ATOM 211 CG1 VAL A 17 5.634 -6.200 5.549 1.00 0.00 C ATOM 212 CG2 VAL A 17 7.469 -6.123 3.846 1.00 0.00 C ATOM 0 H VAL A 17 5.334 -4.615 3.341 1.00 0.00 H new ATOM 0 HA VAL A 17 6.167 -3.565 5.782 1.00 0.00 H new ATOM 0 HB VAL A 17 7.640 -5.567 5.894 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.854 -7.256 5.703 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.276 -5.764 6.482 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.866 -6.097 4.782 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.659 -7.180 4.033 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.756 -6.022 3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.402 -5.629 3.577 1.00 0.00 H new ATOM 222 N ILE A 18 8.149 -2.888 3.345 1.00 0.00 N ATOM 223 CA ILE A 18 9.373 -2.190 2.955 1.00 0.00 C ATOM 224 C ILE A 18 9.307 -0.700 3.287 1.00 0.00 C ATOM 225 O ILE A 18 10.266 0.037 3.057 1.00 0.00 O ATOM 226 CB ILE A 18 9.690 -2.358 1.452 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.632 -1.661 0.589 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.790 -3.835 1.095 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.929 -1.700 -0.895 1.00 0.00 C ATOM 0 H ILE A 18 7.500 -3.063 2.578 1.00 0.00 H new ATOM 0 HA ILE A 18 10.173 -2.651 3.534 1.00 0.00 H new ATOM 0 HB ILE A 18 10.652 -1.887 1.249 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.664 -2.130 0.768 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.546 -0.621 0.905 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.014 -3.938 0.033 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.585 -4.298 1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.843 -4.328 1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.136 -1.187 -1.438 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.881 -1.205 -1.089 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.985 -2.736 -1.228 1.00 0.00 H new ATOM 241 N GLY A 19 8.181 -0.259 3.827 1.00 0.00 N ATOM 242 CA GLY A 19 8.033 1.141 4.175 1.00 0.00 C ATOM 243 C GLY A 19 6.742 1.724 3.652 1.00 0.00 C ATOM 244 O GLY A 19 6.281 2.765 4.121 1.00 0.00 O ATOM 0 H GLY A 19 7.369 -0.842 4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.066 1.250 5.259 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.874 1.705 3.772 1.00 0.00 H new ATOM 248 N CYS A 20 6.166 1.053 2.667 1.00 0.00 N ATOM 249 CA CYS A 20 4.918 1.502 2.060 1.00 0.00 C ATOM 250 C CYS A 20 3.807 1.604 3.099 1.00 0.00 C ATOM 251 O CYS A 20 3.455 0.626 3.756 1.00 0.00 O ATOM 252 CB CYS A 20 4.476 0.555 0.947 1.00 0.00 C ATOM 253 SG CYS A 20 5.736 0.249 -0.333 1.00 0.00 S ATOM 0 H CYS A 20 6.542 0.193 2.268 1.00 0.00 H new ATOM 0 HA CYS A 20 5.104 2.489 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.189 -0.398 1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.585 0.965 0.471 1.00 0.00 H new ATOM 258 N SER A 21 3.251 2.793 3.220 1.00 0.00 N ATOM 259 CA SER A 21 2.169 3.046 4.151 1.00 0.00 C ATOM 260 C SER A 21 0.869 3.177 3.378 1.00 0.00 C ATOM 261 O SER A 21 0.821 3.865 2.355 1.00 0.00 O ATOM 262 CB SER A 21 2.447 4.321 4.940 1.00 0.00 C ATOM 263 OG SER A 21 3.741 4.284 5.517 1.00 0.00 O ATOM 0 H SER A 21 3.535 3.609 2.678 1.00 0.00 H new ATOM 0 HA SER A 21 2.089 2.217 4.854 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.362 5.186 4.283 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.698 4.440 5.723 1.00 0.00 H new ATOM 0 HG SER A 21 3.900 5.112 6.017 1.00 0.00 H new ATOM 269 N CYS A 22 -0.177 2.505 3.831 1.00 0.00 N ATOM 270 CA CYS A 22 -1.443 2.561 3.126 1.00 0.00 C ATOM 271 C CYS A 22 -2.146 3.892 3.362 1.00 0.00 C ATOM 272 O CYS A 22 -2.658 4.165 4.446 1.00 0.00 O ATOM 273 CB CYS A 22 -2.355 1.393 3.516 1.00 0.00 C ATOM 274 SG CYS A 22 -3.462 0.870 2.165 1.00 0.00 S ATOM 0 H CYS A 22 -0.175 1.924 4.669 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.225 2.475 2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.741 0.547 3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.955 1.681 4.379 1.00 0.00 H new ATOM 279 N THR A 23 -2.176 4.699 2.320 1.00 0.00 N ATOM 280 CA THR A 23 -2.819 5.992 2.349 1.00 0.00 C ATOM 281 C THR A 23 -4.074 5.925 1.493 1.00 0.00 C ATOM 282 O THR A 23 -3.997 5.645 0.298 1.00 0.00 O ATOM 283 CB THR A 23 -1.880 7.085 1.809 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.578 6.924 2.386 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.414 8.473 2.130 1.00 0.00 C ATOM 0 H THR A 23 -1.750 4.471 1.422 1.00 0.00 H new ATOM 0 HA THR A 23 -3.073 6.244 3.379 1.00 0.00 H new ATOM 0 HB THR A 23 -1.821 6.984 0.725 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.021 7.619 2.041 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.731 9.226 1.737 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.395 8.600 1.673 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.499 8.589 3.210 1.00 0.00 H new ATOM 293 N ASP A 24 -5.219 6.145 2.121 1.00 0.00 N ATOM 294 CA ASP A 24 -6.508 6.083 1.439 1.00 0.00 C ATOM 295 C ASP A 24 -6.660 4.765 0.676 1.00 0.00 C ATOM 296 O ASP A 24 -6.977 4.731 -0.513 1.00 0.00 O ATOM 297 CB ASP A 24 -6.725 7.285 0.513 1.00 0.00 C ATOM 298 CG ASP A 24 -8.119 7.282 -0.084 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.095 7.131 0.684 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.249 7.375 -1.317 1.00 0.00 O ATOM 0 H ASP A 24 -5.284 6.371 3.114 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.282 6.125 2.205 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.569 8.208 1.071 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.985 7.267 -0.287 1.00 0.00 H new ATOM 305 N LYS A 25 -6.439 3.677 1.398 1.00 0.00 N ATOM 306 CA LYS A 25 -6.558 2.316 0.862 1.00 0.00 C ATOM 307 C LYS A 25 -5.458 1.956 -0.146 1.00 0.00 C ATOM 308 O LYS A 25 -5.483 0.862 -0.703 1.00 0.00 O ATOM 309 CB LYS A 25 -7.938 2.089 0.215 1.00 0.00 C ATOM 310 CG LYS A 25 -9.104 2.066 1.199 1.00 0.00 C ATOM 311 CD LYS A 25 -9.669 3.456 1.486 1.00 0.00 C ATOM 312 CE LYS A 25 -10.487 4.003 0.318 1.00 0.00 C ATOM 313 NZ LYS A 25 -9.682 4.857 -0.601 1.00 0.00 N ATOM 0 H LYS A 25 -6.169 3.707 2.381 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.440 1.657 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.114 2.875 -0.519 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.919 1.144 -0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.897 1.433 0.800 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.774 1.613 2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.296 3.414 2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.849 4.141 1.705 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.910 3.171 -0.244 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.324 4.584 0.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.965 4.671 -1.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.847 5.859 -0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.672 4.637 -0.484 1.00 0.00 H new ATOM 327 N VAL A 26 -4.493 2.842 -0.380 1.00 0.00 N ATOM 328 CA VAL A 26 -3.413 2.545 -1.328 1.00 0.00 C ATOM 329 C VAL A 26 -2.051 2.764 -0.673 1.00 0.00 C ATOM 330 O VAL A 26 -1.771 3.838 -0.163 1.00 0.00 O ATOM 331 CB VAL A 26 -3.509 3.418 -2.601 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.468 2.990 -3.627 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.906 3.355 -3.201 1.00 0.00 C ATOM 0 H VAL A 26 -4.433 3.758 0.064 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.521 1.500 -1.617 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.308 4.451 -2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.553 3.617 -4.515 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.471 3.098 -3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.634 1.948 -3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.946 3.977 -4.095 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.142 2.324 -3.466 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.631 3.718 -2.473 1.00 0.00 H new ATOM 343 N CYS A 27 -1.207 1.741 -0.679 1.00 0.00 N ATOM 344 CA CYS A 27 0.112 1.845 -0.063 1.00 0.00 C ATOM 345 C CYS A 27 1.099 2.656 -0.906 1.00 0.00 C ATOM 346 O CYS A 27 1.350 2.356 -2.079 1.00 0.00 O ATOM 347 CB CYS A 27 0.671 0.453 0.245 1.00 0.00 C ATOM 348 SG CYS A 27 0.095 -0.213 1.843 1.00 0.00 S ATOM 0 H CYS A 27 -1.409 0.834 -1.100 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.017 2.391 0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.383 -0.232 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.760 0.498 0.248 1.00 0.00 H new ATOM 353 N TYR A 28 1.668 3.680 -0.275 1.00 0.00 N ATOM 354 CA TYR A 28 2.646 4.555 -0.907 1.00 0.00 C ATOM 355 C TYR A 28 3.991 4.396 -0.219 1.00 0.00 C ATOM 356 O TYR A 28 4.060 4.222 0.997 1.00 0.00 O ATOM 357 CB TYR A 28 2.237 6.029 -0.813 1.00 0.00 C ATOM 358 CG TYR A 28 1.107 6.459 -1.725 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.023 5.673 -1.906 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.173 7.670 -2.403 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.052 6.081 -2.733 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.149 8.084 -3.232 1.00 0.00 C ATOM 363 CZ TYR A 28 -0.961 7.285 -3.394 1.00 0.00 C ATOM 364 OH TYR A 28 -1.982 7.690 -4.220 1.00 0.00 O ATOM 0 H TYR A 28 1.461 3.925 0.693 1.00 0.00 H new ATOM 0 HA TYR A 28 2.705 4.271 -1.958 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.949 6.242 0.216 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.110 6.643 -1.033 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.099 4.726 -1.392 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.042 8.300 -2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.925 5.457 -2.860 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.218 9.029 -3.750 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.762 8.562 -4.609 1.00 0.00 H new ATOM 374 N LEU A 29 5.047 4.491 -0.991 1.00 0.00 N ATOM 375 CA LEU A 29 6.396 4.392 -0.470 1.00 0.00 C ATOM 376 C LEU A 29 6.891 5.785 -0.158 1.00 0.00 C ATOM 377 O LEU A 29 7.589 6.404 -0.967 1.00 0.00 O ATOM 378 CB LEU A 29 7.331 3.704 -1.470 1.00 0.00 C ATOM 379 CG LEU A 29 8.753 3.442 -0.966 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.733 2.522 0.246 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.607 2.847 -2.075 1.00 0.00 C ATOM 0 H LEU A 29 4.999 4.639 -1.999 1.00 0.00 H new ATOM 0 HA LEU A 29 6.388 3.784 0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.886 2.753 -1.762 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.390 4.318 -2.369 1.00 0.00 H new ATOM 0 HG LEU A 29 9.192 4.393 -0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.753 2.349 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.156 2.986 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.275 1.571 -0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.615 2.667 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.169 1.906 -2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.650 3.542 -2.914 1.00 0.00 H new ATOM 393 N ASN A 30 6.484 6.280 1.006 1.00 0.00 N ATOM 394 CA ASN A 30 6.848 7.617 1.473 1.00 0.00 C ATOM 395 C ASN A 30 6.571 8.674 0.409 1.00 0.00 C ATOM 396 O ASN A 30 7.224 9.714 0.362 1.00 0.00 O ATOM 397 CB ASN A 30 8.322 7.646 1.873 1.00 0.00 C ATOM 398 CG ASN A 30 8.619 6.713 3.034 1.00 0.00 C ATOM 399 OD1 ASN A 30 8.163 6.931 4.152 1.00 0.00 O ATOM 400 ND2 ASN A 30 9.370 5.653 2.769 1.00 0.00 N ATOM 0 H ASN A 30 5.890 5.765 1.656 1.00 0.00 H new ATOM 0 HA ASN A 30 6.233 7.850 2.342 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.935 7.364 1.017 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.603 8.663 2.145 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.587 4.984 3.508 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.731 5.506 1.826 1.00 0.00 H new