USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 278 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 Single : A 1 ALA N :NH3+ -114:sc= 0.18 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 168:sc= 0.989 USER MOD Single : A 7 SER OG : rot 180:sc= 0.00328 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0828 X(o=-0.083,f=-0.0024) USER MOD Single : A 14 SER OG : rot 180:sc= 0.134 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.14 K(o=1.1,f=-7.3!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.021 K(o=-0.021,f=-1.5!) USER MOD Single : A 40 ASN : amide:sc= -0.226 K(o=-0.23,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.243 -0.804 -8.771 1.00 0.00 N ATOM 2 CA ALA A 1 2.466 -0.644 -7.302 1.00 25.00 C ATOM 3 C ALA A 1 2.273 -1.982 -6.609 1.00 25.00 C ATOM 4 O ALA A 1 1.840 -2.924 -7.256 1.00 25.00 O ATOM 5 CB ALA A 1 1.494 0.426 -6.724 1.00 25.00 C ATOM 0 H1 ALA A 1 3.136 -0.637 -9.278 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.908 -1.769 -8.968 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.530 -0.118 -9.091 1.00 0.00 H new ATOM 0 HA ALA A 1 3.486 -0.303 -7.126 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.666 0.533 -5.653 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.670 1.382 -7.217 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.464 0.113 -6.896 1.00 25.00 H new ATOM 13 N THR A 2 2.590 -2.077 -5.324 1.00 25.00 N ATOM 14 CA THR A 2 2.463 -3.342 -4.591 1.00 25.00 C ATOM 15 C THR A 2 1.423 -3.249 -3.475 1.00 25.00 C ATOM 16 O THR A 2 1.021 -2.154 -3.073 1.00 25.00 O ATOM 17 CB THR A 2 3.827 -3.798 -3.991 1.00 25.00 C ATOM 18 OG1 THR A 2 3.660 -5.084 -3.401 1.00 25.00 O ATOM 19 CG2 THR A 2 4.331 -2.837 -2.913 1.00 25.00 C ATOM 0 H THR A 2 2.937 -1.298 -4.764 1.00 25.00 H new ATOM 0 HA THR A 2 2.131 -4.085 -5.317 1.00 25.00 H new ATOM 0 HB THR A 2 4.558 -3.818 -4.800 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.538 -5.463 -3.189 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.284 -3.195 -2.523 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.465 -1.845 -3.344 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.604 -2.786 -2.102 1.00 25.00 H new ATOM 27 N CYS A 3 0.990 -4.412 -3.013 1.00 25.00 N ATOM 28 CA CYS A 3 0.016 -4.564 -1.938 1.00 25.00 C ATOM 29 C CYS A 3 0.747 -5.086 -0.687 1.00 25.00 C ATOM 30 O CYS A 3 0.134 -5.351 0.348 1.00 25.00 O ATOM 31 CB CYS A 3 -1.056 -5.566 -2.394 1.00 25.00 C ATOM 32 SG CYS A 3 -2.535 -5.669 -1.336 1.00 25.00 S ATOM 0 H CYS A 3 1.315 -5.304 -3.386 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.461 -3.613 -1.701 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.371 -5.300 -3.403 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.602 -6.555 -2.452 1.00 25.00 H new ATOM 37 N ASP A 4 2.056 -5.268 -0.814 1.00 25.00 N ATOM 38 CA ASP A 4 2.884 -5.821 0.262 1.00 25.00 C ATOM 39 C ASP A 4 2.948 -4.949 1.503 1.00 25.00 C ATOM 40 O ASP A 4 2.887 -3.724 1.429 1.00 25.00 O ATOM 41 CB ASP A 4 4.330 -5.999 -0.213 1.00 25.00 C ATOM 42 CG ASP A 4 4.472 -7.094 -1.238 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.789 -8.128 -1.098 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.246 -6.907 -2.201 1.00 25.00 O ATOM 0 H ASP A 4 2.576 -5.039 -1.661 1.00 25.00 H new ATOM 0 HA ASP A 4 2.407 -6.767 0.518 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.687 -5.061 -0.637 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.965 -6.224 0.644 1.00 25.00 H new ATOM 49 N LEU A 5 3.199 -5.600 2.630 1.00 25.00 N ATOM 50 CA LEU A 5 3.465 -4.921 3.898 1.00 25.00 C ATOM 51 C LEU A 5 4.913 -5.196 4.255 1.00 25.00 C ATOM 52 O LEU A 5 5.286 -5.515 5.376 1.00 25.00 O ATOM 53 CB LEU A 5 2.510 -5.422 4.989 1.00 25.00 C ATOM 54 CG LEU A 5 2.465 -6.956 5.161 1.00 25.00 C ATOM 55 CD1 LEU A 5 2.681 -7.354 6.610 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.128 -7.505 4.661 1.00 25.00 C ATOM 0 H LEU A 5 3.225 -6.618 2.695 1.00 25.00 H new ATOM 0 HA LEU A 5 3.299 -3.847 3.810 1.00 25.00 H new ATOM 0 HB2 LEU A 5 2.800 -4.973 5.939 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.505 -5.067 4.762 1.00 25.00 H new ATOM 0 HG LEU A 5 3.273 -7.384 4.568 1.00 25.00 H new ATOM 0 HD11 LEU A 5 2.644 -8.440 6.699 1.00 25.00 H new ATOM 0 HD12 LEU A 5 3.655 -6.996 6.944 1.00 25.00 H new ATOM 0 HD13 LEU A 5 1.900 -6.913 7.229 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.109 -8.587 4.788 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.315 -7.058 5.233 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.006 -7.261 3.606 1.00 25.00 H new ATOM 68 N LEU A 6 5.726 -5.043 3.231 1.00 25.00 N ATOM 69 CA LEU A 6 7.167 -5.271 3.327 1.00 25.00 C ATOM 70 C LEU A 6 7.773 -4.158 4.167 1.00 25.00 C ATOM 71 O LEU A 6 8.770 -4.330 4.856 1.00 25.00 O ATOM 72 CB LEU A 6 7.781 -5.265 1.920 1.00 25.00 C ATOM 73 CG LEU A 6 9.285 -5.577 1.811 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.608 -6.989 2.306 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.724 -5.424 0.356 1.00 25.00 C ATOM 0 H LEU A 6 5.413 -4.757 2.303 1.00 25.00 H new ATOM 0 HA LEU A 6 7.369 -6.236 3.792 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.240 -5.990 1.311 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.606 -4.284 1.478 1.00 25.00 H new ATOM 0 HG LEU A 6 9.827 -4.875 2.444 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.679 -7.171 2.213 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.313 -7.085 3.351 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.063 -7.718 1.707 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.788 -5.644 0.272 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.160 -6.117 -0.269 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.537 -4.402 0.025 1.00 25.00 H new ATOM 87 N SER A 7 7.125 -3.008 4.100 1.00 25.00 N ATOM 88 CA SER A 7 7.579 -1.802 4.775 1.00 25.00 C ATOM 89 C SER A 7 7.305 -1.724 6.261 1.00 25.00 C ATOM 90 O SER A 7 7.408 -0.653 6.860 1.00 25.00 O ATOM 91 CB SER A 7 6.872 -0.620 4.139 1.00 25.00 C ATOM 92 OG SER A 7 6.808 -0.774 2.731 1.00 25.00 O ATOM 0 H SER A 7 6.262 -2.883 3.571 1.00 25.00 H new ATOM 0 HA SER A 7 8.663 -1.804 4.663 1.00 25.00 H new ATOM 0 HB2 SER A 7 5.865 -0.530 4.546 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.399 0.302 4.386 1.00 25.00 H new ATOM 0 HG SER A 7 6.347 -0.003 2.338 1.00 25.00 H new ATOM 98 N GLY A 8 6.876 -2.819 6.848 1.00 25.00 N ATOM 99 CA GLY A 8 6.434 -2.752 8.216 1.00 25.00 C ATOM 100 C GLY A 8 4.967 -2.466 8.083 1.00 25.00 C ATOM 101 O GLY A 8 4.188 -3.248 7.542 1.00 25.00 O ATOM 0 H GLY A 8 6.825 -3.740 6.412 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.617 -3.687 8.745 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.950 -1.967 8.769 1.00 25.00 H new ATOM 105 N THR A 9 4.588 -1.352 8.669 1.00 25.00 N ATOM 106 CA THR A 9 3.241 -0.858 8.637 1.00 25.00 C ATOM 107 C THR A 9 2.614 -0.824 7.256 1.00 25.00 C ATOM 108 O THR A 9 3.271 -0.870 6.219 1.00 25.00 O ATOM 109 CB THR A 9 3.201 0.547 9.242 1.00 25.00 C ATOM 110 OG1 THR A 9 2.316 1.405 8.520 1.00 25.00 O ATOM 111 CG2 THR A 9 4.584 1.228 9.279 1.00 25.00 C ATOM 0 H THR A 9 5.228 -0.754 9.192 1.00 25.00 H new ATOM 0 HA THR A 9 2.650 -1.564 9.220 1.00 25.00 H new ATOM 0 HB THR A 9 2.848 0.402 10.263 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.313 2.294 8.933 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.489 2.221 9.719 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.269 0.629 9.880 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.973 1.316 8.265 1.00 25.00 H new ATOM 119 N GLY A 10 1.295 -0.822 7.293 1.00 25.00 N ATOM 120 CA GLY A 10 0.502 -1.034 6.091 1.00 25.00 C ATOM 121 C GLY A 10 0.027 -2.476 6.032 1.00 25.00 C ATOM 122 O GLY A 10 -0.409 -2.963 5.000 1.00 25.00 O ATOM 0 H GLY A 10 0.747 -0.676 8.141 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.354 -0.360 6.086 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.096 -0.801 5.207 1.00 25.00 H new ATOM 126 N VAL A 11 0.132 -3.154 7.173 1.00 25.00 N ATOM 127 CA VAL A 11 -0.246 -4.566 7.328 1.00 25.00 C ATOM 128 C VAL A 11 -1.632 -4.876 6.789 1.00 25.00 C ATOM 129 O VAL A 11 -1.873 -5.912 6.165 1.00 25.00 O ATOM 130 CB VAL A 11 -0.154 -4.966 8.824 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.539 -6.439 9.048 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.267 -4.701 9.366 1.00 25.00 C ATOM 0 H VAL A 11 0.487 -2.735 8.032 1.00 25.00 H new ATOM 0 HA VAL A 11 0.455 -5.153 6.735 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.868 -4.350 9.370 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.461 -6.678 10.109 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.563 -6.602 8.713 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.135 -7.081 8.481 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.315 -4.987 10.417 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.989 -5.287 8.797 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.502 -3.641 9.267 1.00 25.00 H new ATOM 142 N LYS A 12 -2.546 -3.947 6.978 1.00 25.00 N ATOM 143 CA LYS A 12 -3.858 -4.066 6.391 1.00 25.00 C ATOM 144 C LYS A 12 -3.702 -3.724 4.913 1.00 25.00 C ATOM 145 O LYS A 12 -3.320 -2.613 4.575 1.00 25.00 O ATOM 146 CB LYS A 12 -4.802 -3.086 7.070 1.00 25.00 C ATOM 147 CG LYS A 12 -5.137 -3.425 8.538 1.00 25.00 C ATOM 148 CD LYS A 12 -5.927 -4.735 8.683 1.00 25.00 C ATOM 149 CE LYS A 12 -6.334 -4.964 10.145 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.084 -6.261 10.332 1.00 25.00 N ATOM 0 H LYS A 12 -2.402 -3.104 7.533 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.270 -5.068 6.513 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -4.359 -2.091 7.033 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.730 -3.043 6.500 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -4.211 -3.500 9.109 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.714 -2.608 8.972 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.816 -4.701 8.054 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.321 -5.571 8.334 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.442 -4.968 10.772 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.956 -4.135 10.481 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.338 -6.373 11.334 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -7.949 -6.248 9.754 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.482 -7.056 10.036 1.00 25.00 H new ATOM 164 N HIS A 13 -4.021 -4.675 4.041 1.00 25.00 N ATOM 165 CA HIS A 13 -3.848 -4.516 2.583 1.00 25.00 C ATOM 166 C HIS A 13 -4.609 -3.348 1.947 1.00 25.00 C ATOM 167 O HIS A 13 -4.364 -2.990 0.797 1.00 25.00 O ATOM 168 CB HIS A 13 -4.225 -5.820 1.870 1.00 25.00 C ATOM 169 CG HIS A 13 -3.179 -6.890 1.982 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.454 -8.259 1.883 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.832 -6.823 2.159 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.313 -8.932 1.998 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.332 -8.087 2.165 1.00 25.00 N ATOM 0 H HIS A 13 -4.406 -5.579 4.314 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.793 -4.276 2.451 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.161 -6.194 2.285 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.405 -5.609 0.816 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.256 -5.917 2.275 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -2.214 -10.007 1.959 1.00 25.00 H new ATOM 0 HE2 HIS A 13 -0.349 -8.335 2.281 1.00 25.00 H new ATOM 182 N SER A 14 -5.443 -2.685 2.731 1.00 25.00 N ATOM 183 CA SER A 14 -6.098 -1.449 2.319 1.00 25.00 C ATOM 184 C SER A 14 -5.086 -0.337 2.045 1.00 25.00 C ATOM 185 O SER A 14 -5.397 0.659 1.403 1.00 25.00 O ATOM 186 CB SER A 14 -7.059 -1.010 3.418 1.00 25.00 C ATOM 187 OG SER A 14 -7.356 -2.114 4.262 1.00 25.00 O ATOM 0 H SER A 14 -5.687 -2.987 3.674 1.00 25.00 H new ATOM 0 HA SER A 14 -6.639 -1.638 1.392 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.616 -0.203 4.001 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.976 -0.619 2.978 1.00 25.00 H new ATOM 0 HG SER A 14 -7.972 -1.829 4.969 1.00 25.00 H new ATOM 193 N ALA A 15 -3.860 -0.556 2.487 1.00 25.00 N ATOM 194 CA ALA A 15 -2.753 0.342 2.242 1.00 25.00 C ATOM 195 C ALA A 15 -2.539 0.590 0.744 1.00 25.00 C ATOM 196 O ALA A 15 -2.177 1.686 0.335 1.00 25.00 O ATOM 197 CB ALA A 15 -1.481 -0.224 2.879 1.00 25.00 C ATOM 0 H ALA A 15 -3.605 -1.378 3.035 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.991 1.304 2.696 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.648 0.454 2.693 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.629 -0.331 3.954 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.259 -1.199 2.444 1.00 25.00 H new ATOM 203 N CYS A 16 -2.801 -0.422 -0.072 1.00 25.00 N ATOM 204 CA CYS A 16 -2.686 -0.278 -1.523 1.00 25.00 C ATOM 205 C CYS A 16 -3.676 0.745 -2.045 1.00 25.00 C ATOM 206 O CYS A 16 -3.339 1.634 -2.827 1.00 25.00 O ATOM 207 CB CYS A 16 -2.922 -1.630 -2.205 1.00 25.00 C ATOM 208 SG CYS A 16 -3.750 -1.546 -3.832 1.00 25.00 S ATOM 0 H CYS A 16 -3.093 -1.348 0.240 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.679 0.070 -1.754 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.961 -2.129 -2.330 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.521 -2.254 -1.542 1.00 25.00 H new ATOM 213 N ALA A 17 -4.896 0.635 -1.562 1.00 25.00 N ATOM 214 CA ALA A 17 -5.963 1.536 -1.972 1.00 25.00 C ATOM 215 C ALA A 17 -5.615 2.952 -1.554 1.00 25.00 C ATOM 216 O ALA A 17 -5.783 3.899 -2.315 1.00 25.00 O ATOM 217 CB ALA A 17 -7.305 1.100 -1.363 1.00 25.00 C ATOM 0 H ALA A 17 -5.178 -0.071 -0.882 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.065 1.501 -3.057 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.089 1.787 -1.682 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.547 0.092 -1.699 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.232 1.112 -0.276 1.00 25.00 H new ATOM 223 N ALA A 18 -5.081 3.069 -0.354 1.00 25.00 N ATOM 224 CA ALA A 18 -4.679 4.358 0.189 1.00 25.00 C ATOM 225 C ALA A 18 -3.534 4.966 -0.616 1.00 25.00 C ATOM 226 O ALA A 18 -3.507 6.160 -0.858 1.00 25.00 O ATOM 227 CB ALA A 18 -4.285 4.211 1.663 1.00 25.00 C ATOM 0 H ALA A 18 -4.913 2.281 0.271 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.529 5.036 0.118 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -3.986 5.182 2.058 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.135 3.834 2.231 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.453 3.512 1.749 1.00 25.00 H new ATOM 233 N HIS A 19 -2.611 4.134 -1.064 1.00 25.00 N ATOM 234 CA HIS A 19 -1.487 4.602 -1.850 1.00 25.00 C ATOM 235 C HIS A 19 -1.965 5.236 -3.147 1.00 25.00 C ATOM 236 O HIS A 19 -1.380 6.191 -3.637 1.00 25.00 O ATOM 237 CB HIS A 19 -0.510 3.463 -2.154 1.00 25.00 C ATOM 238 CG HIS A 19 0.814 3.945 -2.658 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.918 4.172 -1.830 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.245 4.283 -3.904 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.925 4.621 -2.571 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.541 4.693 -3.818 1.00 25.00 N ATOM 0 H HIS A 19 -2.619 3.128 -0.896 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.964 5.355 -1.260 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.355 2.874 -1.250 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.955 2.799 -2.895 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.658 4.234 -4.809 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.905 4.885 -2.202 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.118 5.005 -4.599 1.00 25.00 H new ATOM 251 N CYS A 20 -3.045 4.701 -3.693 1.00 25.00 N ATOM 252 CA CYS A 20 -3.639 5.253 -4.902 1.00 25.00 C ATOM 253 C CYS A 20 -4.413 6.533 -4.581 1.00 25.00 C ATOM 254 O CYS A 20 -4.311 7.522 -5.297 1.00 25.00 O ATOM 255 CB CYS A 20 -4.574 4.228 -5.527 1.00 25.00 C ATOM 256 SG CYS A 20 -3.747 2.658 -5.933 1.00 25.00 S ATOM 0 H CYS A 20 -3.529 3.885 -3.319 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.843 5.495 -5.606 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.398 4.031 -4.841 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.009 4.648 -6.434 1.00 25.00 H new ATOM 261 N LEU A 21 -5.155 6.520 -3.480 1.00 25.00 N ATOM 262 CA LEU A 21 -5.924 7.689 -3.039 1.00 25.00 C ATOM 263 C LEU A 21 -4.997 8.891 -2.812 1.00 25.00 C ATOM 264 O LEU A 21 -5.350 10.019 -3.123 1.00 25.00 O ATOM 265 CB LEU A 21 -6.667 7.371 -1.730 1.00 25.00 C ATOM 266 CG LEU A 21 -7.931 6.500 -1.762 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.361 6.169 -0.332 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.078 7.193 -2.478 1.00 25.00 C ATOM 0 H LEU A 21 -5.244 5.708 -2.869 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.645 7.935 -3.819 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.955 6.887 -1.062 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.939 8.322 -1.271 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.691 5.589 -2.309 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.258 5.551 -0.356 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.561 5.628 0.173 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.571 7.092 0.208 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.953 6.543 -2.478 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.318 8.124 -1.964 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.787 7.410 -3.506 1.00 25.00 H new ATOM 280 N LEU A 22 -3.786 8.628 -2.341 1.00 25.00 N ATOM 281 CA LEU A 22 -2.776 9.675 -2.121 1.00 25.00 C ATOM 282 C LEU A 22 -2.280 10.331 -3.416 1.00 25.00 C ATOM 283 O LEU A 22 -1.610 11.353 -3.374 1.00 25.00 O ATOM 284 CB LEU A 22 -1.570 9.090 -1.371 1.00 25.00 C ATOM 285 CG LEU A 22 -1.756 8.841 0.135 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.588 8.005 0.661 1.00 25.00 C ATOM 287 CD2 LEU A 22 -1.840 10.155 0.915 1.00 25.00 C ATOM 0 H LEU A 22 -3.469 7.689 -2.099 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.268 10.449 -1.532 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.300 8.145 -1.843 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.725 9.765 -1.504 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.694 8.305 0.277 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.719 7.828 1.729 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.558 7.050 0.136 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.347 8.540 0.494 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -1.971 9.941 1.976 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -0.921 10.723 0.771 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.688 10.738 0.555 1.00 25.00 H new ATOM 299 N ARG A 23 -2.634 9.768 -4.566 1.00 25.00 N ATOM 300 CA ARG A 23 -2.287 10.370 -5.861 1.00 25.00 C ATOM 301 C ARG A 23 -3.499 11.070 -6.459 1.00 25.00 C ATOM 302 O ARG A 23 -3.474 11.481 -7.611 1.00 25.00 O ATOM 303 CB ARG A 23 -1.826 9.311 -6.860 1.00 25.00 C ATOM 304 CG ARG A 23 -0.676 8.441 -6.394 1.00 25.00 C ATOM 305 CD ARG A 23 -0.013 7.787 -7.600 1.00 25.00 C ATOM 306 NE ARG A 23 -1.003 7.113 -8.457 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.777 6.635 -9.675 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.401 6.698 -10.249 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.763 6.093 -10.328 1.00 25.00 N ATOM 0 H ARG A 23 -3.160 8.897 -4.635 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.481 11.080 -5.678 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.673 8.668 -7.100 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.532 9.809 -7.784 1.00 25.00 H new ATOM 0 HG2 ARG A 23 0.051 9.042 -5.848 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.039 7.677 -5.706 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.518 8.542 -8.179 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.730 7.064 -7.262 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.945 7.004 -8.082 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.185 7.126 -9.758 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.532 6.319 -11.187 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.689 6.041 -9.903 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.610 5.720 -11.265 1.00 25.00 H new ATOM 323 N GLY A 24 -4.581 11.129 -5.700 1.00 25.00 N ATOM 324 CA GLY A 24 -5.816 11.704 -6.201 1.00 25.00 C ATOM 325 C GLY A 24 -6.631 10.720 -7.020 1.00 25.00 C ATOM 326 O GLY A 24 -7.607 11.105 -7.658 1.00 25.00 O ATOM 0 H GLY A 24 -4.628 10.788 -4.740 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.415 12.055 -5.361 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.584 12.575 -6.813 1.00 25.00 H new ATOM 330 N ASN A 25 -6.251 9.446 -7.003 1.00 25.00 N ATOM 331 CA ASN A 25 -7.014 8.424 -7.719 1.00 25.00 C ATOM 332 C ASN A 25 -8.223 8.059 -6.877 1.00 25.00 C ATOM 333 O ASN A 25 -8.243 8.287 -5.678 1.00 25.00 O ATOM 334 CB ASN A 25 -6.198 7.142 -7.950 1.00 25.00 C ATOM 335 CG ASN A 25 -4.977 7.359 -8.805 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.895 6.871 -8.481 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.127 8.051 -9.897 1.00 25.00 N ATOM 0 H ASN A 25 -5.430 9.097 -6.508 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.292 8.832 -8.691 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.891 6.737 -6.986 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.835 6.394 -8.422 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.332 8.204 -10.517 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.040 8.440 -10.133 1.00 25.00 H new ATOM 344 N ARG A 26 -9.195 7.412 -7.499 1.00 25.00 N ATOM 345 CA ARG A 26 -10.402 6.934 -6.824 1.00 25.00 C ATOM 346 C ARG A 26 -10.103 5.847 -5.787 1.00 25.00 C ATOM 347 O ARG A 26 -10.930 5.562 -4.932 1.00 25.00 O ATOM 348 CB ARG A 26 -11.388 6.401 -7.871 1.00 25.00 C ATOM 349 CG ARG A 26 -12.444 7.410 -8.434 1.00 25.00 C ATOM 350 CD ARG A 26 -12.038 8.903 -8.451 1.00 25.00 C ATOM 351 NE ARG A 26 -10.919 9.213 -9.360 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.271 10.373 -9.397 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.590 11.378 -8.619 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.277 10.526 -10.216 1.00 25.00 N ATOM 0 H ARG A 26 -9.173 7.199 -8.496 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.837 7.776 -6.286 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.812 6.010 -8.710 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.924 5.559 -7.433 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.689 7.112 -9.454 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.356 7.312 -7.845 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.903 9.500 -8.740 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.765 9.206 -7.440 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.620 8.484 -10.008 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.359 11.285 -7.956 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.069 12.253 -8.677 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -8.997 9.759 -10.827 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.776 11.414 -10.249 1.00 25.00 H new ATOM 368 N GLY A 27 -8.930 5.232 -5.874 1.00 25.00 N ATOM 369 CA GLY A 27 -8.535 4.211 -4.914 1.00 25.00 C ATOM 370 C GLY A 27 -7.860 3.097 -5.679 1.00 25.00 C ATOM 371 O GLY A 27 -7.514 3.297 -6.836 1.00 25.00 O ATOM 0 H GLY A 27 -8.237 5.422 -6.598 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.858 4.628 -4.169 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.405 3.834 -4.377 1.00 25.00 H new ATOM 375 N GLY A 28 -7.684 1.932 -5.074 1.00 25.00 N ATOM 376 CA GLY A 28 -7.059 0.813 -5.767 1.00 25.00 C ATOM 377 C GLY A 28 -7.496 -0.514 -5.186 1.00 25.00 C ATOM 378 O GLY A 28 -8.187 -0.528 -4.171 1.00 25.00 O ATOM 0 H GLY A 28 -7.962 1.736 -4.112 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.316 0.850 -6.826 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.975 0.902 -5.699 1.00 25.00 H new ATOM 382 N TYR A 29 -7.141 -1.616 -5.835 1.00 25.00 N ATOM 383 CA TYR A 29 -7.443 -2.947 -5.343 1.00 25.00 C ATOM 384 C TYR A 29 -6.212 -3.819 -5.530 1.00 25.00 C ATOM 385 O TYR A 29 -5.330 -3.462 -6.308 1.00 25.00 O ATOM 386 CB TYR A 29 -8.675 -3.542 -6.035 1.00 25.00 C ATOM 387 CG TYR A 29 -8.492 -3.812 -7.512 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.756 -2.809 -8.471 1.00 25.00 C ATOM 389 CD2 TYR A 29 -8.065 -5.078 -7.965 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.606 -3.075 -9.859 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.916 -5.343 -9.349 1.00 25.00 C ATOM 392 CZ TYR A 29 -8.193 -4.343 -10.281 1.00 25.00 C ATOM 393 OH TYR A 29 -8.056 -4.610 -11.620 1.00 25.00 O ATOM 0 H TYR A 29 -6.634 -1.608 -6.720 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.692 -2.896 -4.283 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.941 -4.475 -5.538 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.515 -2.860 -5.904 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -9.075 -1.830 -8.146 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.849 -5.856 -7.247 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.810 -2.302 -10.585 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.589 -6.317 -9.681 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.760 -5.537 -11.740 1.00 25.00 H new ATOM 403 N CYS A 30 -6.129 -4.935 -4.820 1.00 25.00 N ATOM 404 CA CYS A 30 -4.980 -5.828 -4.945 1.00 25.00 C ATOM 405 C CYS A 30 -5.299 -7.059 -5.788 1.00 25.00 C ATOM 406 O CYS A 30 -6.336 -7.689 -5.615 1.00 25.00 O ATOM 407 CB CYS A 30 -4.503 -6.287 -3.568 1.00 25.00 C ATOM 408 SG CYS A 30 -4.028 -4.908 -2.483 1.00 25.00 S ATOM 0 H CYS A 30 -6.837 -5.245 -4.155 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.195 -5.259 -5.444 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.295 -6.863 -3.089 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.651 -6.956 -3.689 1.00 25.00 H new ATOM 413 N ASN A 31 -4.359 -7.430 -6.643 1.00 25.00 N ATOM 414 CA ASN A 31 -4.432 -8.676 -7.401 1.00 25.00 C ATOM 415 C ASN A 31 -3.860 -9.775 -6.516 1.00 25.00 C ATOM 416 O ASN A 31 -3.098 -9.492 -5.590 1.00 25.00 O ATOM 417 CB ASN A 31 -3.584 -8.594 -8.680 1.00 25.00 C ATOM 418 CG ASN A 31 -4.222 -7.756 -9.754 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.407 -7.510 -9.735 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.439 -7.341 -10.710 1.00 25.00 N ATOM 0 H ASN A 31 -3.523 -6.878 -6.833 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.466 -8.872 -7.685 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.606 -8.179 -8.435 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.416 -9.600 -9.063 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.820 -6.788 -11.478 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.445 -7.569 -10.690 1.00 25.00 H new ATOM 427 N GLY A 32 -4.142 -11.025 -6.857 1.00 25.00 N ATOM 428 CA GLY A 32 -3.619 -12.164 -6.104 1.00 25.00 C ATOM 429 C GLY A 32 -2.113 -12.385 -6.181 1.00 25.00 C ATOM 430 O GLY A 32 -1.607 -13.333 -5.609 1.00 25.00 O ATOM 0 H GLY A 32 -4.730 -11.279 -7.650 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -3.894 -12.038 -5.057 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.117 -13.067 -6.458 1.00 25.00 H new ATOM 434 N ARG A 33 -1.395 -11.498 -6.864 1.00 25.00 N ATOM 435 CA ARG A 33 0.055 -11.555 -6.950 1.00 25.00 C ATOM 436 C ARG A 33 0.687 -10.389 -6.191 1.00 25.00 C ATOM 437 O ARG A 33 1.798 -9.982 -6.487 1.00 25.00 O ATOM 438 CB ARG A 33 0.530 -11.581 -8.408 1.00 25.00 C ATOM 439 CG ARG A 33 0.094 -12.829 -9.168 1.00 25.00 C ATOM 440 CD ARG A 33 0.825 -12.934 -10.502 1.00 25.00 C ATOM 441 NE ARG A 33 0.433 -14.147 -11.244 1.00 25.00 N ATOM 442 CZ ARG A 33 0.983 -14.563 -12.382 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.954 -13.909 -12.970 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.546 -15.660 -12.935 1.00 25.00 N ATOM 0 H ARG A 33 -1.808 -10.717 -7.374 1.00 25.00 H new ATOM 0 HA ARG A 33 0.380 -12.485 -6.483 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.147 -10.700 -8.922 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.618 -11.514 -8.429 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.296 -13.715 -8.567 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -0.982 -12.799 -9.339 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.609 -12.052 -11.106 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.901 -12.946 -10.328 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.321 -14.713 -10.853 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.314 -13.049 -12.556 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.350 -14.260 -13.842 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.208 -16.187 -12.495 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.958 -15.991 -13.807 1.00 25.00 H new ATOM 458 N ALA A 34 -0.077 -9.842 -5.248 1.00 25.00 N ATOM 459 CA ALA A 34 0.335 -8.734 -4.377 1.00 25.00 C ATOM 460 C ALA A 34 0.645 -7.475 -5.174 1.00 25.00 C ATOM 461 O ALA A 34 1.374 -6.596 -4.742 1.00 25.00 O ATOM 462 CB ALA A 34 1.525 -9.142 -3.480 1.00 25.00 C ATOM 0 H ALA A 34 -1.027 -10.163 -5.060 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.507 -8.501 -3.725 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.808 -8.301 -2.846 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.236 -9.987 -2.855 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.371 -9.426 -4.105 1.00 25.00 H new ATOM 468 N ILE A 35 0.005 -7.377 -6.320 1.00 25.00 N ATOM 469 CA ILE A 35 0.124 -6.184 -7.157 1.00 25.00 C ATOM 470 C ILE A 35 -1.039 -5.292 -6.801 1.00 25.00 C ATOM 471 O ILE A 35 -2.140 -5.761 -6.572 1.00 25.00 O ATOM 472 CB ILE A 35 0.088 -6.499 -8.668 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.183 -7.531 -8.999 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.284 -5.196 -9.522 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.255 -7.909 -10.458 1.00 25.00 C ATOM 0 H ILE A 35 -0.603 -8.102 -6.700 1.00 25.00 H new ATOM 0 HA ILE A 35 1.088 -5.712 -6.970 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.889 -6.913 -8.918 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.149 -7.131 -8.691 1.00 25.00 H new ATOM 0 HG13 ILE A 35 1.008 -8.431 -8.410 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.254 -5.448 -10.582 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.513 -4.489 -9.295 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.247 -4.746 -9.283 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.051 -8.639 -10.606 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.304 -8.341 -10.769 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.462 -7.020 -11.054 1.00 25.00 H new ATOM 487 N CYS A 36 -0.782 -4.005 -6.769 1.00 25.00 N ATOM 488 CA CYS A 36 -1.796 -2.998 -6.467 1.00 25.00 C ATOM 489 C CYS A 36 -2.183 -2.306 -7.767 1.00 25.00 C ATOM 490 O CYS A 36 -1.305 -1.863 -8.522 1.00 25.00 O ATOM 491 CB CYS A 36 -1.241 -1.985 -5.472 1.00 25.00 C ATOM 492 SG CYS A 36 -2.395 -0.647 -5.044 1.00 25.00 S ATOM 0 H CYS A 36 0.142 -3.615 -6.952 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.674 -3.467 -6.022 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.956 -2.508 -4.560 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.333 -1.547 -5.886 1.00 25.00 H new ATOM 497 N VAL A 37 -3.481 -2.230 -8.034 1.00 25.00 N ATOM 498 CA VAL A 37 -4.005 -1.694 -9.270 1.00 25.00 C ATOM 499 C VAL A 37 -4.877 -0.509 -8.920 1.00 25.00 C ATOM 500 O VAL A 37 -5.997 -0.648 -8.425 1.00 25.00 O ATOM 501 CB VAL A 37 -4.845 -2.753 -10.029 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.351 -2.188 -11.369 1.00 25.00 C ATOM 503 CG2 VAL A 37 -4.014 -4.016 -10.280 1.00 25.00 C ATOM 0 H VAL A 37 -4.203 -2.545 -7.386 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.181 -1.399 -9.920 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.704 -3.010 -9.410 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.938 -2.947 -11.886 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.973 -1.313 -11.183 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.500 -1.904 -11.988 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.619 -4.749 -10.814 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -3.139 -3.763 -10.878 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.693 -4.436 -9.327 1.00 25.00 H new ATOM 513 N CYS A 38 -4.321 0.665 -9.131 1.00 25.00 N ATOM 514 CA CYS A 38 -5.038 1.907 -8.891 1.00 25.00 C ATOM 515 C CYS A 38 -6.112 2.110 -9.955 1.00 25.00 C ATOM 516 O CYS A 38 -5.949 1.708 -11.105 1.00 25.00 O ATOM 517 CB CYS A 38 -4.078 3.100 -8.926 1.00 25.00 C ATOM 518 SG CYS A 38 -2.759 3.037 -7.666 1.00 25.00 S ATOM 0 H CYS A 38 -3.367 0.789 -9.471 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.500 1.843 -7.906 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.619 3.154 -9.913 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.651 4.017 -8.790 1.00 25.00 H new ATOM 523 N ARG A 39 -7.182 2.782 -9.564 1.00 25.00 N ATOM 524 CA ARG A 39 -8.227 3.201 -10.477 1.00 25.00 C ATOM 525 C ARG A 39 -7.783 4.563 -10.980 1.00 25.00 C ATOM 526 O ARG A 39 -6.776 5.084 -10.499 1.00 25.00 O ATOM 527 CB ARG A 39 -9.567 3.294 -9.741 1.00 25.00 C ATOM 528 CG ARG A 39 -10.082 1.935 -9.274 1.00 25.00 C ATOM 529 CD ARG A 39 -11.397 2.064 -8.513 1.00 25.00 C ATOM 530 NE ARG A 39 -11.947 0.740 -8.162 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.637 0.036 -7.078 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.789 0.465 -6.177 1.00 25.00 N ATOM 533 NH2 ARG A 39 -12.196 -1.130 -6.900 1.00 25.00 N ATOM 0 H ARG A 39 -7.349 3.053 -8.595 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.373 2.497 -11.297 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.458 3.952 -8.879 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.306 3.751 -10.399 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.222 1.283 -10.136 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.336 1.463 -8.635 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.238 2.646 -7.605 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.119 2.610 -9.120 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.623 0.330 -8.807 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.338 1.372 -6.293 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.580 -0.108 -5.360 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.859 -1.488 -7.587 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.969 -1.683 -6.074 1.00 25.00 H new ATOM 547 N ASN A 40 -8.520 5.137 -11.921 1.00 25.00 N ATOM 548 CA ASN A 40 -8.240 6.477 -12.389 1.00 25.00 C ATOM 549 C ASN A 40 -8.300 7.444 -11.218 1.00 25.00 C ATOM 550 O ASN A 40 -7.641 8.490 -11.277 1.00 25.00 O ATOM 551 CB ASN A 40 -9.222 6.915 -13.495 1.00 25.00 C ATOM 552 CG ASN A 40 -10.644 7.102 -12.990 1.00 25.00 C ATOM 553 OD1 ASN A 40 -10.943 8.006 -12.227 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.529 6.255 -13.441 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.001 7.126 -10.236 1.00 25.00 O ATOM 0 H ASN A 40 -9.317 4.690 -12.373 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.240 6.484 -12.822 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -8.873 7.850 -13.933 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.220 6.170 -14.290 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.505 6.337 -13.157 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.244 5.511 -14.078 1.00 25.00 H new TER 562 ASN A 40