USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 349 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 Set 1.1: A 6 CYS SG : rot -44:sc= -2.28! USER MOD Set 1.2: A 14 CYS SG : rot 114:sc= -1.57! USER MOD Set 1.3: A 16 CYS SG : rot 117:sc= -0.419! USER MOD Set 1.4: A 22 CYS SG : rot 105:sc= -4.12! USER MOD Set 1.5: A 28 CYS SG : rot 121:sc= -1.47! USER MOD Set 1.6: A 37 ASN :FLIP amide:sc= -0.313 F(o=-21,f=-17) USER MOD Set 1.7: A 39 CYS SG : rot 35:sc= -6.78! USER MOD Set 2.1: A 4 THR OG1 : rot -139:sc= -0.959 USER MOD Set 2.2: A 47 LYS NZ :NH3+ -160:sc= 0.575 (180deg=-1.17) USER MOD Set 2.3: A 49 GLN : amide:sc= 0.55 K(o=0.17,f=-15!) USER MOD Single : A 1 VAL N :NH3+ -143:sc= -0.0828 (180deg=-0.514) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.796 USER MOD Single : A 11 GLN :FLIP amide:sc= -3.77! C(o=-5.3!,f=-3.8!) USER MOD Single : A 12 ASN : amide:sc= 0.221 K(o=0.22,f=-7.5!) USER MOD Single : A 19 SER OG : rot 180:sc=0.000504 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.31 F(o=-3.2!,f=-0.31) USER MOD Single : A 24 GLN : amide:sc= -1.07 K(o=-1.1,f=-3.1) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc=-0.00209 (180deg=-0.115) USER MOD Single : A 35 SER OG : rot -170:sc= -1.72! USER MOD Single : A 36 LYS NZ :NH3+ 166:sc= -0.012 (180deg=-0.163) USER MOD Single : A 38 GLN : amide:sc= 0.0296 K(o=0.03,f=-3.3!) USER MOD Single : A 41 THR OG1 : rot 32:sc= 0.0695 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0669 USER MOD Single : A 50 SER OG : rot 180:sc= 0.13 USER MOD Single : A 51 HIS : no HD1:sc= -1.44 X(o=-1.4,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.818 16.315 6.230 1.00 0.00 N ATOM 2 CA VAL A 1 -5.804 15.359 5.734 1.00 0.00 C ATOM 3 C VAL A 1 -6.448 14.427 4.723 1.00 0.00 C ATOM 4 O VAL A 1 -7.409 13.726 5.043 1.00 0.00 O ATOM 5 CB VAL A 1 -5.187 14.536 6.875 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.063 13.652 6.357 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.686 15.444 7.985 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.377 17.246 6.373 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.586 16.399 5.534 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.205 15.973 7.133 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.001 15.930 5.267 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.965 13.892 7.286 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.641 13.079 7.182 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.455 12.969 5.604 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.286 14.274 5.913 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.253 14.839 8.782 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.927 16.119 7.589 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.518 16.026 8.382 1.00 0.00 H new ATOM 19 N VAL A 2 -5.904 14.395 3.519 1.00 0.00 N ATOM 20 CA VAL A 2 -6.601 13.789 2.397 1.00 0.00 C ATOM 21 C VAL A 2 -6.314 12.294 2.272 1.00 0.00 C ATOM 22 O VAL A 2 -5.435 11.876 1.513 1.00 0.00 O ATOM 23 CB VAL A 2 -6.237 14.482 1.062 1.00 0.00 C ATOM 24 CG1 VAL A 2 -7.157 14.011 -0.056 1.00 0.00 C ATOM 25 CG2 VAL A 2 -6.295 15.996 1.202 1.00 0.00 C ATOM 0 H VAL A 2 -4.987 14.779 3.293 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.664 13.923 2.600 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.215 14.205 0.805 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.885 14.510 -0.986 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.057 12.933 -0.180 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.189 14.253 0.196 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.035 16.460 0.250 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.303 16.297 1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.589 16.318 1.967 1.00 0.00 H new ATOM 35 N TYR A 3 -7.048 11.489 3.028 1.00 0.00 N ATOM 36 CA TYR A 3 -7.108 10.067 2.748 1.00 0.00 C ATOM 37 C TYR A 3 -8.257 9.834 1.796 1.00 0.00 C ATOM 38 O TYR A 3 -9.246 10.566 1.812 1.00 0.00 O ATOM 39 CB TYR A 3 -7.326 9.205 3.994 1.00 0.00 C ATOM 40 CG TYR A 3 -6.255 9.310 5.060 1.00 0.00 C ATOM 41 CD1 TYR A 3 -6.212 10.387 5.939 1.00 0.00 C ATOM 42 CD2 TYR A 3 -5.293 8.315 5.194 1.00 0.00 C ATOM 43 CE1 TYR A 3 -5.238 10.468 6.915 1.00 0.00 C ATOM 44 CE2 TYR A 3 -4.319 8.391 6.170 1.00 0.00 C ATOM 45 CZ TYR A 3 -4.294 9.469 7.027 1.00 0.00 C ATOM 46 OH TYR A 3 -3.326 9.549 8.001 1.00 0.00 O ATOM 0 H TYR A 3 -7.602 11.794 3.828 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.146 9.774 2.328 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.283 9.477 4.439 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.403 8.163 3.684 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.950 11.171 5.857 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.308 7.468 4.523 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.216 11.312 7.589 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.580 7.609 6.261 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.740 8.765 7.945 1.00 0.00 H new ATOM 56 N THR A 4 -8.130 8.823 0.982 1.00 0.00 N ATOM 57 CA THR A 4 -9.135 8.515 -0.018 1.00 0.00 C ATOM 58 C THR A 4 -9.141 7.028 -0.296 1.00 0.00 C ATOM 59 O THR A 4 -8.434 6.271 0.369 1.00 0.00 O ATOM 60 CB THR A 4 -8.874 9.290 -1.327 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.470 9.555 -1.461 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.651 10.599 -1.361 1.00 0.00 C ATOM 0 H THR A 4 -7.333 8.187 0.986 1.00 0.00 H new ATOM 0 HA THR A 4 -10.107 8.819 0.370 1.00 0.00 H new ATOM 0 HB THR A 4 -9.214 8.674 -2.159 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.340 10.463 -1.806 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.445 11.120 -2.296 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.718 10.390 -1.289 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.347 11.225 -0.522 1.00 0.00 H new ATOM 70 N ASP A 5 -9.907 6.616 -1.284 1.00 0.00 N ATOM 71 CA ASP A 5 -9.984 5.214 -1.644 1.00 0.00 C ATOM 72 C ASP A 5 -8.858 4.912 -2.611 1.00 0.00 C ATOM 73 O ASP A 5 -8.411 5.800 -3.339 1.00 0.00 O ATOM 74 CB ASP A 5 -11.329 4.898 -2.307 1.00 0.00 C ATOM 75 CG ASP A 5 -12.516 5.126 -1.392 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.788 6.294 -1.036 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.203 4.141 -1.050 1.00 0.00 O ATOM 0 H ASP A 5 -10.487 7.232 -1.854 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.896 4.601 -0.747 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.441 5.516 -3.198 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.328 3.859 -2.638 1.00 0.00 H new ATOM 82 N CYS A 6 -8.376 3.680 -2.598 1.00 0.00 N ATOM 83 CA CYS A 6 -7.265 3.307 -3.456 1.00 0.00 C ATOM 84 C CYS A 6 -7.646 3.463 -4.915 1.00 0.00 C ATOM 85 O CYS A 6 -8.673 2.958 -5.358 1.00 0.00 O ATOM 86 CB CYS A 6 -6.831 1.875 -3.197 1.00 0.00 C ATOM 87 SG CYS A 6 -6.668 1.462 -1.446 1.00 0.00 S ATOM 0 H CYS A 6 -8.733 2.928 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.432 3.972 -3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.554 1.199 -3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.875 1.701 -3.691 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.056 2.428 -0.828 1.00 0.00 H new ATOM 93 N THR A 7 -6.808 4.161 -5.648 1.00 0.00 N ATOM 94 CA THR A 7 -7.068 4.441 -7.046 1.00 0.00 C ATOM 95 C THR A 7 -6.360 3.414 -7.920 1.00 0.00 C ATOM 96 O THR A 7 -6.699 3.220 -9.087 1.00 0.00 O ATOM 97 CB THR A 7 -6.567 5.854 -7.410 1.00 0.00 C ATOM 98 OG1 THR A 7 -6.948 6.781 -6.385 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.127 6.318 -8.751 1.00 0.00 C ATOM 0 H THR A 7 -5.932 4.549 -5.297 1.00 0.00 H new ATOM 0 HA THR A 7 -8.143 4.387 -7.218 1.00 0.00 H new ATOM 0 HB THR A 7 -5.481 5.814 -7.492 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.627 7.677 -6.618 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.753 7.317 -8.975 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.813 5.629 -9.535 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.216 6.340 -8.703 1.00 0.00 H new ATOM 107 N GLU A 8 -5.401 2.727 -7.319 1.00 0.00 N ATOM 108 CA GLU A 8 -4.497 1.861 -8.051 1.00 0.00 C ATOM 109 C GLU A 8 -4.263 0.565 -7.296 1.00 0.00 C ATOM 110 O GLU A 8 -4.319 0.534 -6.066 1.00 0.00 O ATOM 111 CB GLU A 8 -3.173 2.592 -8.258 1.00 0.00 C ATOM 112 CG GLU A 8 -3.251 3.716 -9.277 1.00 0.00 C ATOM 113 CD GLU A 8 -2.028 4.601 -9.258 1.00 0.00 C ATOM 114 OE1 GLU A 8 -1.925 5.456 -8.357 1.00 0.00 O ATOM 115 OE2 GLU A 8 -1.160 4.444 -10.140 1.00 0.00 O ATOM 0 H GLU A 8 -5.230 2.755 -6.314 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.940 1.614 -9.016 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.840 3.001 -7.304 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.418 1.874 -8.578 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.372 3.291 -10.273 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.136 4.321 -9.079 1.00 0.00 H new ATOM 122 N SER A 9 -3.976 -0.493 -8.037 1.00 0.00 N ATOM 123 CA SER A 9 -3.712 -1.788 -7.445 1.00 0.00 C ATOM 124 C SER A 9 -2.230 -1.875 -7.112 1.00 0.00 C ATOM 125 O SER A 9 -1.377 -1.674 -7.979 1.00 0.00 O ATOM 126 CB SER A 9 -4.109 -2.910 -8.406 1.00 0.00 C ATOM 127 OG SER A 9 -5.469 -2.790 -8.782 1.00 0.00 O ATOM 0 H SER A 9 -3.921 -0.476 -9.055 1.00 0.00 H new ATOM 0 HA SER A 9 -4.303 -1.903 -6.536 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.477 -2.876 -9.293 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.942 -3.877 -7.932 1.00 0.00 H new ATOM 0 HG SER A 9 -5.703 -3.515 -9.398 1.00 0.00 H new ATOM 133 N GLY A 10 -1.933 -2.153 -5.859 1.00 0.00 N ATOM 134 CA GLY A 10 -0.565 -2.122 -5.395 1.00 0.00 C ATOM 135 C GLY A 10 -0.345 -1.040 -4.360 1.00 0.00 C ATOM 136 O GLY A 10 0.716 -0.956 -3.748 1.00 0.00 O ATOM 0 H GLY A 10 -2.620 -2.402 -5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.304 -3.091 -4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.102 -1.956 -6.241 1.00 0.00 H new ATOM 140 N GLN A 11 -1.366 -0.230 -4.151 1.00 0.00 N ATOM 141 CA GLN A 11 -1.312 0.854 -3.177 1.00 0.00 C ATOM 142 C GLN A 11 -1.782 0.364 -1.813 1.00 0.00 C ATOM 143 O GLN A 11 -2.411 -0.680 -1.718 1.00 0.00 O ATOM 144 CB GLN A 11 -2.190 2.012 -3.643 1.00 0.00 C ATOM 145 CG GLN A 11 -1.386 3.227 -4.045 1.00 0.00 C ATOM 146 CD GLN A 11 -1.423 3.534 -5.520 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.341 4.407 -5.909 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -0.617 3.023 -6.296 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.254 -0.301 -4.647 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.281 1.197 -3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.796 1.686 -4.488 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.879 2.285 -2.844 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.758 4.092 -3.496 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.349 3.079 -3.742 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.072 2.355 -5.949 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.637 3.267 -7.286 1.00 0.00 H new ATOM 157 N ASN A 12 -1.467 1.099 -0.751 1.00 0.00 N ATOM 158 CA ASN A 12 -1.908 0.700 0.585 1.00 0.00 C ATOM 159 C ASN A 12 -2.522 1.839 1.385 1.00 0.00 C ATOM 160 O ASN A 12 -3.672 1.730 1.786 1.00 0.00 O ATOM 161 CB ASN A 12 -0.789 0.038 1.394 1.00 0.00 C ATOM 162 CG ASN A 12 0.576 0.692 1.259 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.696 1.888 1.000 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.618 -0.099 1.463 1.00 0.00 N ATOM 0 H ASN A 12 -0.919 1.958 -0.784 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.693 -0.036 0.409 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.073 0.039 2.446 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.707 -1.005 1.087 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.564 0.279 1.408 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.475 -1.086 1.676 1.00 0.00 H new ATOM 171 N LEU A 13 -1.748 2.906 1.610 1.00 0.00 N ATOM 172 CA LEU A 13 -2.138 4.054 2.464 1.00 0.00 C ATOM 173 C LEU A 13 -3.397 4.784 1.981 1.00 0.00 C ATOM 174 O LEU A 13 -3.360 5.966 1.634 1.00 0.00 O ATOM 175 CB LEU A 13 -0.976 5.046 2.556 1.00 0.00 C ATOM 176 CG LEU A 13 0.199 4.587 3.417 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.391 5.512 3.228 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.206 4.541 4.885 1.00 0.00 C ATOM 0 H LEU A 13 -0.818 3.006 1.202 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.375 3.641 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.611 5.249 1.549 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.353 5.988 2.955 1.00 0.00 H new ATOM 0 HG LEU A 13 0.486 3.584 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.219 5.170 3.849 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.695 5.504 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.115 6.526 3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.642 4.212 5.486 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.516 5.535 5.208 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.034 3.843 5.012 1.00 0.00 H new ATOM 190 N CYS A 14 -4.489 4.056 1.951 1.00 0.00 N ATOM 191 CA CYS A 14 -5.793 4.575 1.567 1.00 0.00 C ATOM 192 C CYS A 14 -6.898 3.725 2.192 1.00 0.00 C ATOM 193 O CYS A 14 -6.620 2.675 2.777 1.00 0.00 O ATOM 194 CB CYS A 14 -5.910 4.583 0.042 1.00 0.00 C ATOM 195 SG CYS A 14 -4.749 3.476 -0.794 1.00 0.00 S ATOM 0 H CYS A 14 -4.502 3.066 2.197 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.901 5.596 1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.926 4.303 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.750 5.599 -0.319 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.406 2.518 -1.377 1.00 0.00 H new ATOM 201 N LEU A 15 -8.146 4.159 2.056 1.00 0.00 N ATOM 202 CA LEU A 15 -9.273 3.379 2.556 1.00 0.00 C ATOM 203 C LEU A 15 -9.697 2.366 1.507 1.00 0.00 C ATOM 204 O LEU A 15 -10.649 2.589 0.758 1.00 0.00 O ATOM 205 CB LEU A 15 -10.481 4.256 2.929 1.00 0.00 C ATOM 206 CG LEU A 15 -10.355 5.757 2.654 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.729 6.408 2.643 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.474 6.426 3.698 1.00 0.00 C ATOM 0 H LEU A 15 -8.402 5.039 1.608 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.938 2.877 3.464 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.351 3.883 2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.684 4.121 3.991 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.892 5.885 1.676 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.625 7.475 2.446 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.341 5.954 1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.208 6.263 3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.399 7.492 3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.911 6.286 4.687 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.480 5.980 3.674 1.00 0.00 H new ATOM 220 N CYS A 16 -8.965 1.266 1.455 1.00 0.00 N ATOM 221 CA CYS A 16 -9.229 0.193 0.510 1.00 0.00 C ATOM 222 C CYS A 16 -10.616 -0.393 0.717 1.00 0.00 C ATOM 223 O CYS A 16 -11.517 -0.203 -0.097 1.00 0.00 O ATOM 224 CB CYS A 16 -8.176 -0.898 0.679 1.00 0.00 C ATOM 225 SG CYS A 16 -8.517 -2.413 -0.240 1.00 0.00 S ATOM 0 H CYS A 16 -8.169 1.091 2.068 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.183 0.601 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.210 -0.505 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.090 -1.142 1.738 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.584 -2.603 -1.125 1.00 0.00 H new ATOM 231 N GLU A 17 -10.777 -1.104 1.814 1.00 0.00 N ATOM 232 CA GLU A 17 -12.047 -1.727 2.147 1.00 0.00 C ATOM 233 C GLU A 17 -12.810 -0.820 3.082 1.00 0.00 C ATOM 234 O GLU A 17 -12.213 -0.273 3.988 1.00 0.00 O ATOM 235 CB GLU A 17 -11.803 -3.050 2.849 1.00 0.00 C ATOM 236 CG GLU A 17 -12.838 -4.129 2.557 1.00 0.00 C ATOM 237 CD GLU A 17 -14.127 -3.934 3.325 1.00 0.00 C ATOM 238 OE1 GLU A 17 -14.160 -4.266 4.530 1.00 0.00 O ATOM 239 OE2 GLU A 17 -15.115 -3.455 2.732 1.00 0.00 O ATOM 0 H GLU A 17 -10.038 -1.267 2.498 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.615 -1.896 1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.820 -3.422 2.561 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.775 -2.875 3.924 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.055 -4.137 1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.418 -5.104 2.804 1.00 0.00 H new ATOM 246 N GLY A 18 -14.106 -0.690 2.846 1.00 0.00 N ATOM 247 CA GLY A 18 -15.004 0.103 3.692 1.00 0.00 C ATOM 248 C GLY A 18 -14.349 1.295 4.372 1.00 0.00 C ATOM 249 O GLY A 18 -14.221 2.372 3.787 1.00 0.00 O ATOM 0 H GLY A 18 -14.575 -1.133 2.056 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.834 0.461 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.428 -0.547 4.458 1.00 0.00 H new ATOM 253 N SER A 19 -13.949 1.094 5.620 1.00 0.00 N ATOM 254 CA SER A 19 -13.268 2.123 6.391 1.00 0.00 C ATOM 255 C SER A 19 -11.877 1.665 6.829 1.00 0.00 C ATOM 256 O SER A 19 -11.268 2.243 7.728 1.00 0.00 O ATOM 257 CB SER A 19 -14.106 2.461 7.615 1.00 0.00 C ATOM 258 OG SER A 19 -14.736 1.296 8.123 1.00 0.00 O ATOM 0 H SER A 19 -14.087 0.218 6.124 1.00 0.00 H new ATOM 0 HA SER A 19 -13.146 3.004 5.761 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.474 2.905 8.384 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.859 3.204 7.353 1.00 0.00 H new ATOM 0 HG SER A 19 -15.270 1.530 8.911 1.00 0.00 H new ATOM 264 N ASN A 20 -11.382 0.625 6.183 1.00 0.00 N ATOM 265 CA ASN A 20 -10.089 0.049 6.514 1.00 0.00 C ATOM 266 C ASN A 20 -8.994 0.804 5.782 1.00 0.00 C ATOM 267 O ASN A 20 -8.802 0.621 4.576 1.00 0.00 O ATOM 268 CB ASN A 20 -10.024 -1.433 6.112 1.00 0.00 C ATOM 269 CG ASN A 20 -11.004 -2.331 6.853 1.00 0.00 C ATOM 270 OD1 ASN A 20 -12.127 -1.781 7.283 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -10.751 -3.525 7.030 1.00 0.00 N flip ATOM 0 H ASN A 20 -11.863 0.156 5.416 1.00 0.00 H new ATOM 0 HA ASN A 20 -9.949 0.127 7.592 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.214 -1.515 5.042 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.012 -1.800 6.285 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.875 -3.917 6.685 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.418 -4.120 7.521 1.00 0.00 H new ATOM 278 N VAL A 21 -8.282 1.649 6.501 1.00 0.00 N ATOM 279 CA VAL A 21 -7.193 2.400 5.903 1.00 0.00 C ATOM 280 C VAL A 21 -5.920 1.579 5.990 1.00 0.00 C ATOM 281 O VAL A 21 -5.307 1.462 7.053 1.00 0.00 O ATOM 282 CB VAL A 21 -6.979 3.768 6.588 1.00 0.00 C ATOM 283 CG1 VAL A 21 -5.931 4.587 5.849 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.288 4.530 6.676 1.00 0.00 C ATOM 0 H VAL A 21 -8.435 1.833 7.493 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.452 2.597 4.863 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.616 3.588 7.600 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.798 5.546 6.350 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.984 4.046 5.843 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.258 4.756 4.823 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.118 5.491 7.161 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.681 4.695 5.673 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.007 3.952 7.257 1.00 0.00 H new ATOM 294 N CYS A 22 -5.548 0.990 4.869 1.00 0.00 N ATOM 295 CA CYS A 22 -4.398 0.111 4.814 1.00 0.00 C ATOM 296 C CYS A 22 -3.105 0.911 4.875 1.00 0.00 C ATOM 297 O CYS A 22 -3.073 2.083 4.486 1.00 0.00 O ATOM 298 CB CYS A 22 -4.447 -0.745 3.545 1.00 0.00 C ATOM 299 SG CYS A 22 -4.655 -2.505 3.869 1.00 0.00 S ATOM 0 H CYS A 22 -6.031 1.107 3.978 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.425 -0.551 5.680 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.268 -0.401 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.527 -0.594 2.980 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.876 -2.855 3.595 1.00 0.00 H new ATOM 305 N GLY A 23 -2.052 0.275 5.374 1.00 0.00 N ATOM 306 CA GLY A 23 -0.769 0.928 5.500 1.00 0.00 C ATOM 307 C GLY A 23 0.374 0.021 5.099 1.00 0.00 C ATOM 308 O GLY A 23 0.286 -0.700 4.107 1.00 0.00 O ATOM 0 H GLY A 23 -2.068 -0.693 5.696 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.756 1.823 4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.628 1.254 6.531 1.00 0.00 H new ATOM 312 N GLN A 24 1.425 0.004 5.900 1.00 0.00 N ATOM 313 CA GLN A 24 2.647 -0.687 5.527 1.00 0.00 C ATOM 314 C GLN A 24 2.579 -2.144 5.954 1.00 0.00 C ATOM 315 O GLN A 24 2.316 -2.454 7.118 1.00 0.00 O ATOM 316 CB GLN A 24 3.878 -0.018 6.160 1.00 0.00 C ATOM 317 CG GLN A 24 4.021 1.472 5.859 1.00 0.00 C ATOM 318 CD GLN A 24 3.197 2.343 6.792 1.00 0.00 C ATOM 319 OE1 GLN A 24 2.037 2.649 6.522 1.00 0.00 O ATOM 320 NE2 GLN A 24 3.791 2.753 7.900 1.00 0.00 N ATOM 0 H GLN A 24 1.457 0.460 6.812 1.00 0.00 H new ATOM 0 HA GLN A 24 2.744 -0.632 4.443 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.833 -0.154 7.241 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.773 -0.533 5.812 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.071 1.755 5.938 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.717 1.661 4.830 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.755 2.480 8.093 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.285 3.342 8.562 1.00 0.00 H new ATOM 329 N GLY A 25 2.820 -3.030 5.006 1.00 0.00 N ATOM 330 CA GLY A 25 2.708 -4.450 5.263 1.00 0.00 C ATOM 331 C GLY A 25 1.523 -5.038 4.542 1.00 0.00 C ATOM 332 O GLY A 25 1.380 -6.255 4.426 1.00 0.00 O ATOM 0 H GLY A 25 3.094 -2.790 4.053 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.620 -4.954 4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.608 -4.622 6.335 1.00 0.00 H new ATOM 336 N ASN A 26 0.669 -4.160 4.055 1.00 0.00 N ATOM 337 CA ASN A 26 -0.470 -4.572 3.266 1.00 0.00 C ATOM 338 C ASN A 26 -0.394 -3.951 1.886 1.00 0.00 C ATOM 339 O ASN A 26 0.333 -2.981 1.666 1.00 0.00 O ATOM 340 CB ASN A 26 -1.781 -4.175 3.942 1.00 0.00 C ATOM 341 CG ASN A 26 -2.042 -4.943 5.226 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.600 -6.041 5.203 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.665 -4.369 6.359 1.00 0.00 N ATOM 0 H ASN A 26 0.745 -3.152 4.194 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.447 -5.658 3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.762 -3.107 4.161 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.606 -4.344 3.250 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.835 -4.837 7.249 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.205 -3.459 6.341 1.00 0.00 H new ATOM 350 N LYS A 27 -1.131 -4.523 0.958 1.00 0.00 N ATOM 351 CA LYS A 27 -1.186 -4.011 -0.392 1.00 0.00 C ATOM 352 C LYS A 27 -2.574 -4.233 -0.972 1.00 0.00 C ATOM 353 O LYS A 27 -3.063 -5.358 -1.028 1.00 0.00 O ATOM 354 CB LYS A 27 -0.120 -4.684 -1.263 1.00 0.00 C ATOM 355 CG LYS A 27 -0.148 -4.238 -2.717 1.00 0.00 C ATOM 356 CD LYS A 27 1.183 -4.491 -3.409 1.00 0.00 C ATOM 357 CE LYS A 27 1.529 -5.972 -3.471 1.00 0.00 C ATOM 358 NZ LYS A 27 0.550 -6.743 -4.284 1.00 0.00 N ATOM 0 H LYS A 27 -1.705 -5.351 1.118 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.982 -2.940 -0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.864 -4.472 -0.846 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.258 -5.764 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.940 -4.769 -3.245 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.388 -3.176 -2.767 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.147 -4.086 -4.420 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.972 -3.957 -2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.526 -6.093 -3.894 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.560 -6.379 -2.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.911 -7.706 -4.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.358 -6.791 -3.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.412 -6.271 -5.201 1.00 0.00 H new ATOM 372 N CYS A 28 -3.207 -3.162 -1.400 1.00 0.00 N ATOM 373 CA CYS A 28 -4.554 -3.231 -1.929 1.00 0.00 C ATOM 374 C CYS A 28 -4.531 -3.492 -3.425 1.00 0.00 C ATOM 375 O CYS A 28 -3.673 -2.980 -4.133 1.00 0.00 O ATOM 376 CB CYS A 28 -5.297 -1.928 -1.646 1.00 0.00 C ATOM 377 SG CYS A 28 -6.893 -1.806 -2.476 1.00 0.00 S ATOM 0 H CYS A 28 -2.806 -2.224 -1.392 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.072 -4.055 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.449 -1.833 -0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.672 -1.090 -1.955 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.832 -1.652 -1.590 1.00 0.00 H new ATOM 383 N ILE A 29 -5.465 -4.298 -3.894 1.00 0.00 N ATOM 384 CA ILE A 29 -5.596 -4.586 -5.308 1.00 0.00 C ATOM 385 C ILE A 29 -7.052 -4.468 -5.730 1.00 0.00 C ATOM 386 O ILE A 29 -7.952 -5.028 -5.095 1.00 0.00 O ATOM 387 CB ILE A 29 -5.053 -5.986 -5.668 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.496 -7.011 -4.621 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.535 -5.956 -5.790 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.091 -8.436 -4.946 1.00 0.00 C ATOM 0 H ILE A 29 -6.152 -4.770 -3.306 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.997 -3.853 -5.849 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.463 -6.282 -6.634 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.073 -6.735 -3.655 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.580 -6.966 -4.519 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.171 -6.951 -6.044 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.247 -5.253 -6.572 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.100 -5.642 -4.841 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.441 -9.102 -4.158 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.536 -8.733 -5.896 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.005 -8.498 -5.018 1.00 0.00 H new ATOM 402 N LEU A 30 -7.277 -3.704 -6.781 1.00 0.00 N ATOM 403 CA LEU A 30 -8.616 -3.447 -7.269 1.00 0.00 C ATOM 404 C LEU A 30 -8.948 -4.321 -8.470 1.00 0.00 C ATOM 405 O LEU A 30 -8.265 -4.278 -9.493 1.00 0.00 O ATOM 406 CB LEU A 30 -8.786 -1.972 -7.647 1.00 0.00 C ATOM 407 CG LEU A 30 -8.785 -0.981 -6.479 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.374 -0.727 -5.969 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.446 0.322 -6.896 1.00 0.00 C ATOM 0 H LEU A 30 -6.540 -3.246 -7.318 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.305 -3.691 -6.460 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.985 -1.697 -8.333 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.724 -1.862 -8.192 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.357 -1.420 -5.662 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.408 -0.020 -5.140 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.936 -1.665 -5.627 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.765 -0.314 -6.773 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.439 1.018 -6.057 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.899 0.756 -7.733 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.475 0.128 -7.198 1.00 0.00 H new ATOM 421 N GLY A 31 -9.994 -5.119 -8.318 1.00 0.00 N ATOM 422 CA GLY A 31 -10.533 -5.878 -9.418 1.00 0.00 C ATOM 423 C GLY A 31 -9.694 -7.069 -9.815 1.00 0.00 C ATOM 424 O GLY A 31 -8.746 -6.942 -10.590 1.00 0.00 O ATOM 0 H GLY A 31 -10.484 -5.253 -7.434 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.532 -6.223 -9.152 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.642 -5.220 -10.280 1.00 0.00 H new ATOM 428 N ARG A 32 -10.055 -8.230 -9.302 1.00 0.00 N ATOM 429 CA ARG A 32 -9.408 -9.468 -9.695 1.00 0.00 C ATOM 430 C ARG A 32 -10.312 -10.644 -9.354 1.00 0.00 C ATOM 431 O ARG A 32 -10.323 -11.124 -8.219 1.00 0.00 O ATOM 432 CB ARG A 32 -8.051 -9.626 -9.006 1.00 0.00 C ATOM 433 CG ARG A 32 -7.052 -10.404 -9.846 1.00 0.00 C ATOM 434 CD ARG A 32 -6.772 -9.684 -11.158 1.00 0.00 C ATOM 435 NE ARG A 32 -5.937 -10.470 -12.064 1.00 0.00 N ATOM 436 CZ ARG A 32 -4.918 -9.969 -12.764 1.00 0.00 C ATOM 437 NH1 ARG A 32 -4.551 -8.698 -12.607 1.00 0.00 N ATOM 438 NH2 ARG A 32 -4.270 -10.741 -13.629 1.00 0.00 N ATOM 0 H ARG A 32 -10.796 -8.342 -8.610 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.234 -9.442 -10.771 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.643 -8.639 -8.786 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.190 -10.134 -8.052 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.123 -10.530 -9.290 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.440 -11.402 -10.049 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.717 -9.452 -11.650 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.280 -8.734 -10.949 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.146 -11.463 -12.167 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.050 -8.101 -11.948 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.771 -8.322 -13.146 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.552 -11.713 -13.756 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.490 -10.362 -14.166 1.00 0.00 H new ATOM 452 N GLY A 33 -11.094 -11.077 -10.329 1.00 0.00 N ATOM 453 CA GLY A 33 -12.039 -12.149 -10.102 1.00 0.00 C ATOM 454 C GLY A 33 -13.247 -11.660 -9.335 1.00 0.00 C ATOM 455 O GLY A 33 -14.049 -10.886 -9.858 1.00 0.00 O ATOM 0 H GLY A 33 -11.091 -10.703 -11.278 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.356 -12.566 -11.058 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.555 -12.953 -9.548 1.00 0.00 H new ATOM 459 N ASP A 34 -13.370 -12.092 -8.091 1.00 0.00 N ATOM 460 CA ASP A 34 -14.457 -11.638 -7.232 1.00 0.00 C ATOM 461 C ASP A 34 -13.994 -10.464 -6.385 1.00 0.00 C ATOM 462 O ASP A 34 -14.743 -9.942 -5.559 1.00 0.00 O ATOM 463 CB ASP A 34 -14.954 -12.767 -6.326 1.00 0.00 C ATOM 464 CG ASP A 34 -15.549 -13.924 -7.101 1.00 0.00 C ATOM 465 OD1 ASP A 34 -16.599 -13.738 -7.751 1.00 0.00 O ATOM 466 OD2 ASP A 34 -14.960 -15.024 -7.075 1.00 0.00 O ATOM 0 H ASP A 34 -12.733 -12.756 -7.651 1.00 0.00 H new ATOM 0 HA ASP A 34 -15.283 -11.323 -7.870 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -14.125 -13.131 -5.719 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.703 -12.372 -5.639 1.00 0.00 H new ATOM 471 N SER A 35 -12.752 -10.053 -6.599 1.00 0.00 N ATOM 472 CA SER A 35 -12.178 -8.939 -5.875 1.00 0.00 C ATOM 473 C SER A 35 -12.441 -7.645 -6.621 1.00 0.00 C ATOM 474 O SER A 35 -12.463 -7.621 -7.852 1.00 0.00 O ATOM 475 CB SER A 35 -10.669 -9.122 -5.717 1.00 0.00 C ATOM 476 OG SER A 35 -10.140 -8.209 -4.773 1.00 0.00 O ATOM 0 H SER A 35 -12.121 -10.482 -7.276 1.00 0.00 H new ATOM 0 HA SER A 35 -12.641 -8.899 -4.889 1.00 0.00 H new ATOM 0 HB2 SER A 35 -10.455 -10.143 -5.400 1.00 0.00 H new ATOM 0 HB3 SER A 35 -10.179 -8.978 -6.680 1.00 0.00 H new ATOM 0 HG SER A 35 -9.161 -8.236 -4.805 1.00 0.00 H new ATOM 482 N LYS A 36 -12.629 -6.578 -5.870 1.00 0.00 N ATOM 483 CA LYS A 36 -12.794 -5.254 -6.447 1.00 0.00 C ATOM 484 C LYS A 36 -11.963 -4.217 -5.688 1.00 0.00 C ATOM 485 O LYS A 36 -11.490 -3.249 -6.272 1.00 0.00 O ATOM 486 CB LYS A 36 -14.284 -4.860 -6.503 1.00 0.00 C ATOM 487 CG LYS A 36 -15.097 -5.250 -5.272 1.00 0.00 C ATOM 488 CD LYS A 36 -14.873 -4.309 -4.099 1.00 0.00 C ATOM 489 CE LYS A 36 -15.500 -2.940 -4.337 1.00 0.00 C ATOM 490 NZ LYS A 36 -16.987 -3.001 -4.357 1.00 0.00 N ATOM 0 H LYS A 36 -12.672 -6.601 -4.851 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.424 -5.281 -7.472 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -14.355 -3.781 -6.641 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.735 -5.324 -7.380 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -16.156 -5.258 -5.529 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -14.833 -6.265 -4.974 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -15.295 -4.749 -3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -13.803 -4.193 -3.927 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -15.176 -2.253 -3.555 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -15.141 -2.537 -5.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -17.375 -2.039 -4.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -17.305 -3.435 -5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -17.322 -3.572 -3.555 1.00 0.00 H new ATOM 504 N ASN A 37 -11.804 -4.424 -4.388 1.00 0.00 N ATOM 505 CA ASN A 37 -11.025 -3.522 -3.546 1.00 0.00 C ATOM 506 C ASN A 37 -10.523 -4.287 -2.321 1.00 0.00 C ATOM 507 O ASN A 37 -11.089 -4.162 -1.237 1.00 0.00 O ATOM 508 CB ASN A 37 -11.889 -2.327 -3.123 1.00 0.00 C ATOM 509 CG ASN A 37 -11.119 -1.016 -3.087 1.00 0.00 C ATOM 510 OD1 ASN A 37 -9.838 -1.076 -2.766 1.00 0.00 O flip ATOM 511 ND2 ASN A 37 -11.679 0.049 -3.343 1.00 0.00 N flip ATOM 0 H ASN A 37 -12.208 -5.216 -3.888 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.168 -3.144 -4.103 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -12.727 -2.230 -3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -12.309 -2.522 -2.136 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -12.669 0.059 -3.587 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -11.153 0.922 -3.311 1.00 0.00 H new ATOM 518 N GLN A 38 -9.480 -5.092 -2.485 1.00 0.00 N ATOM 519 CA GLN A 38 -9.056 -5.993 -1.417 1.00 0.00 C ATOM 520 C GLN A 38 -7.663 -5.643 -0.900 1.00 0.00 C ATOM 521 O GLN A 38 -6.804 -5.190 -1.654 1.00 0.00 O ATOM 522 CB GLN A 38 -9.064 -7.433 -1.930 1.00 0.00 C ATOM 523 CG GLN A 38 -9.614 -8.461 -0.949 1.00 0.00 C ATOM 524 CD GLN A 38 -8.803 -8.580 0.322 1.00 0.00 C ATOM 525 OE1 GLN A 38 -9.061 -7.888 1.308 1.00 0.00 O ATOM 526 NE2 GLN A 38 -7.818 -9.460 0.306 1.00 0.00 N ATOM 0 H GLN A 38 -8.918 -5.141 -3.335 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.757 -5.884 -0.589 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.654 -7.474 -2.845 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.045 -7.714 -2.195 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -10.639 -8.194 -0.692 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.652 -9.434 -1.439 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.641 -10.012 -0.533 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -7.235 -9.588 1.133 1.00 0.00 H new ATOM 535 N CYS A 39 -7.462 -5.868 0.391 1.00 0.00 N ATOM 536 CA CYS A 39 -6.172 -5.682 1.031 1.00 0.00 C ATOM 537 C CYS A 39 -5.455 -7.019 1.187 1.00 0.00 C ATOM 538 O CYS A 39 -5.834 -7.840 2.021 1.00 0.00 O ATOM 539 CB CYS A 39 -6.348 -5.045 2.408 1.00 0.00 C ATOM 540 SG CYS A 39 -6.872 -3.316 2.384 1.00 0.00 S ATOM 0 H CYS A 39 -8.195 -6.186 1.025 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.574 -5.024 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.081 -5.624 2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.404 -5.116 2.949 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.678 -3.121 1.383 1.00 0.00 H new ATOM 546 N VAL A 40 -4.439 -7.244 0.374 1.00 0.00 N ATOM 547 CA VAL A 40 -3.628 -8.441 0.489 1.00 0.00 C ATOM 548 C VAL A 40 -2.384 -8.133 1.320 1.00 0.00 C ATOM 549 O VAL A 40 -2.002 -6.972 1.462 1.00 0.00 O ATOM 550 CB VAL A 40 -3.238 -8.964 -0.912 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.026 -8.231 -1.475 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.009 -10.469 -0.884 1.00 0.00 C ATOM 0 H VAL A 40 -4.156 -6.612 -0.375 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.203 -9.220 0.989 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.074 -8.760 -1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.785 -8.629 -2.461 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.250 -7.168 -1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.174 -8.371 -0.809 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.736 -10.814 -1.881 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.205 -10.702 -0.186 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.923 -10.970 -0.564 1.00 0.00 H new ATOM 562 N THR A 41 -1.763 -9.155 1.882 1.00 0.00 N ATOM 563 CA THR A 41 -0.594 -8.951 2.720 1.00 0.00 C ATOM 564 C THR A 41 0.684 -8.967 1.892 1.00 0.00 C ATOM 565 O THR A 41 0.931 -9.904 1.131 1.00 0.00 O ATOM 566 CB THR A 41 -0.502 -10.020 3.822 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.639 -11.331 3.248 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.578 -9.808 4.874 1.00 0.00 C ATOM 0 H THR A 41 -2.046 -10.129 1.775 1.00 0.00 H new ATOM 0 HA THR A 41 -0.703 -7.972 3.187 1.00 0.00 H new ATOM 0 HB THR A 41 0.473 -9.933 4.301 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.266 -11.332 2.342 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.492 -10.576 5.642 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.454 -8.825 5.328 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.561 -9.870 4.407 1.00 0.00 H new ATOM 576 N GLY A 42 1.483 -7.920 2.040 1.00 0.00 N ATOM 577 CA GLY A 42 2.735 -7.829 1.316 1.00 0.00 C ATOM 578 C GLY A 42 3.412 -6.485 1.517 1.00 0.00 C ATOM 579 O GLY A 42 3.761 -6.119 2.638 1.00 0.00 O ATOM 0 H GLY A 42 1.285 -7.128 2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.403 -8.624 1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.552 -7.987 0.253 1.00 0.00 H new ATOM 583 N GLU A 43 3.605 -5.754 0.430 1.00 0.00 N ATOM 584 CA GLU A 43 4.168 -4.414 0.493 1.00 0.00 C ATOM 585 C GLU A 43 3.569 -3.549 -0.605 1.00 0.00 C ATOM 586 O GLU A 43 3.728 -3.834 -1.791 1.00 0.00 O ATOM 587 CB GLU A 43 5.696 -4.460 0.372 1.00 0.00 C ATOM 588 CG GLU A 43 6.196 -5.193 -0.865 1.00 0.00 C ATOM 589 CD GLU A 43 7.699 -5.111 -1.017 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.407 -5.944 -0.412 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.179 -4.213 -1.738 1.00 0.00 O ATOM 0 H GLU A 43 3.378 -6.069 -0.513 1.00 0.00 H new ATOM 0 HA GLU A 43 3.921 -3.976 1.460 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.080 -3.440 0.358 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.106 -4.943 1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.896 -6.239 -0.810 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.721 -4.771 -1.751 1.00 0.00 H new ATOM 598 N GLY A 44 2.864 -2.508 -0.209 1.00 0.00 N ATOM 599 CA GLY A 44 2.204 -1.663 -1.173 1.00 0.00 C ATOM 600 C GLY A 44 2.941 -0.363 -1.405 1.00 0.00 C ATOM 601 O GLY A 44 4.165 -0.300 -1.285 1.00 0.00 O ATOM 0 H GLY A 44 2.736 -2.232 0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.112 -2.198 -2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.192 -1.447 -0.830 1.00 0.00 H new ATOM 605 N THR A 45 2.185 0.674 -1.718 1.00 0.00 N ATOM 606 CA THR A 45 2.742 1.986 -2.002 1.00 0.00 C ATOM 607 C THR A 45 1.777 3.081 -1.555 1.00 0.00 C ATOM 608 O THR A 45 0.558 2.901 -1.626 1.00 0.00 O ATOM 609 CB THR A 45 3.013 2.151 -3.509 1.00 0.00 C ATOM 610 OG1 THR A 45 2.537 1.006 -4.231 1.00 0.00 O ATOM 611 CG2 THR A 45 4.497 2.341 -3.778 1.00 0.00 C ATOM 0 H THR A 45 1.168 0.631 -1.783 1.00 0.00 H new ATOM 0 HA THR A 45 3.680 2.073 -1.454 1.00 0.00 H new ATOM 0 HB THR A 45 2.480 3.039 -3.849 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.714 1.125 -5.187 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.661 2.455 -4.850 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.849 3.233 -3.260 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.046 1.471 -3.418 1.00 0.00 H new ATOM 619 N PRO A 46 2.302 4.217 -1.063 1.00 0.00 N ATOM 620 CA PRO A 46 1.478 5.382 -0.730 1.00 0.00 C ATOM 621 C PRO A 46 0.657 5.815 -1.937 1.00 0.00 C ATOM 622 O PRO A 46 1.133 5.728 -3.066 1.00 0.00 O ATOM 623 CB PRO A 46 2.502 6.457 -0.357 1.00 0.00 C ATOM 624 CG PRO A 46 3.716 5.698 0.055 1.00 0.00 C ATOM 625 CD PRO A 46 3.733 4.457 -0.791 1.00 0.00 C ATOM 0 HA PRO A 46 0.765 5.185 0.070 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.713 7.113 -1.202 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.136 7.088 0.453 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.618 6.290 -0.101 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.679 5.447 1.115 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.299 4.604 -1.711 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.190 3.618 -0.266 1.00 0.00 H new ATOM 633 N LYS A 47 -0.560 6.286 -1.709 1.00 0.00 N ATOM 634 CA LYS A 47 -1.484 6.538 -2.802 1.00 0.00 C ATOM 635 C LYS A 47 -1.321 7.939 -3.371 1.00 0.00 C ATOM 636 O LYS A 47 -1.730 8.919 -2.747 1.00 0.00 O ATOM 637 CB LYS A 47 -2.920 6.365 -2.324 1.00 0.00 C ATOM 638 CG LYS A 47 -3.906 6.200 -3.462 1.00 0.00 C ATOM 639 CD LYS A 47 -5.308 6.643 -3.078 1.00 0.00 C ATOM 640 CE LYS A 47 -5.504 8.140 -3.282 1.00 0.00 C ATOM 641 NZ LYS A 47 -4.676 8.963 -2.351 1.00 0.00 N ATOM 0 H LYS A 47 -0.928 6.500 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.257 5.818 -3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.978 5.494 -1.671 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.205 7.231 -1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.567 6.779 -4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.929 5.155 -3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.038 6.096 -3.675 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.496 6.391 -2.034 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.252 8.398 -4.310 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.556 8.387 -3.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.076 9.921 -2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.673 8.524 -1.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.702 9.019 -2.710 1.00 0.00 H new ATOM 655 N PRO A 48 -0.751 8.045 -4.578 1.00 0.00 N ATOM 656 CA PRO A 48 -0.581 9.321 -5.258 1.00 0.00 C ATOM 657 C PRO A 48 -1.903 9.854 -5.787 1.00 0.00 C ATOM 658 O PRO A 48 -2.827 9.091 -6.079 1.00 0.00 O ATOM 659 CB PRO A 48 0.370 9.006 -6.423 1.00 0.00 C ATOM 660 CG PRO A 48 0.845 7.608 -6.188 1.00 0.00 C ATOM 661 CD PRO A 48 -0.231 6.939 -5.388 1.00 0.00 C ATOM 0 HA PRO A 48 -0.195 10.088 -4.587 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.143 9.090 -7.381 1.00 0.00 H new ATOM 0 HB3 PRO A 48 1.206 9.705 -6.447 1.00 0.00 H new ATOM 0 HG2 PRO A 48 1.011 7.088 -7.131 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.793 7.603 -5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.001 6.505 -6.025 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.164 6.133 -4.770 1.00 0.00 H new ATOM 669 N GLN A 49 -1.985 11.164 -5.884 1.00 0.00 N ATOM 670 CA GLN A 49 -3.166 11.845 -6.392 1.00 0.00 C ATOM 671 C GLN A 49 -2.731 13.140 -7.050 1.00 0.00 C ATOM 672 O GLN A 49 -2.821 13.305 -8.264 1.00 0.00 O ATOM 673 CB GLN A 49 -4.170 12.113 -5.259 1.00 0.00 C ATOM 674 CG GLN A 49 -3.544 12.109 -3.870 1.00 0.00 C ATOM 675 CD GLN A 49 -4.531 12.466 -2.782 1.00 0.00 C ATOM 676 OE1 GLN A 49 -5.262 11.607 -2.284 1.00 0.00 O ATOM 677 NE2 GLN A 49 -4.513 13.717 -2.359 1.00 0.00 N ATOM 0 H GLN A 49 -1.231 11.794 -5.612 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.668 11.214 -7.126 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.647 13.078 -5.430 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.955 11.358 -5.296 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.127 11.122 -3.667 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.715 12.816 -3.848 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.892 14.396 -2.800 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.120 14.005 -1.591 1.00 0.00 H new ATOM 686 N SER A 50 -2.223 14.037 -6.233 1.00 0.00 N ATOM 687 CA SER A 50 -1.593 15.241 -6.710 1.00 0.00 C ATOM 688 C SER A 50 -0.445 15.572 -5.768 1.00 0.00 C ATOM 689 O SER A 50 -0.121 14.762 -4.904 1.00 0.00 O ATOM 690 CB SER A 50 -2.606 16.390 -6.769 1.00 0.00 C ATOM 691 OG SER A 50 -2.076 17.514 -7.455 1.00 0.00 O ATOM 0 H SER A 50 -2.237 13.948 -5.217 1.00 0.00 H new ATOM 0 HA SER A 50 -1.212 15.096 -7.721 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.513 16.051 -7.269 1.00 0.00 H new ATOM 0 HB3 SER A 50 -2.889 16.680 -5.757 1.00 0.00 H new ATOM 0 HG SER A 50 -2.746 18.229 -7.478 1.00 0.00 H new ATOM 697 N HIS A 51 0.161 16.734 -5.965 1.00 0.00 N ATOM 698 CA HIS A 51 1.218 17.272 -5.101 1.00 0.00 C ATOM 699 C HIS A 51 1.589 18.637 -5.616 1.00 0.00 C ATOM 700 O HIS A 51 2.475 18.784 -6.455 1.00 0.00 O ATOM 701 CB HIS A 51 2.488 16.423 -5.080 1.00 0.00 C ATOM 702 CG HIS A 51 2.486 15.292 -4.088 1.00 0.00 C ATOM 703 ND1 HIS A 51 3.100 14.080 -4.318 1.00 0.00 N ATOM 704 CD2 HIS A 51 1.935 15.197 -2.853 1.00 0.00 C ATOM 705 CE1 HIS A 51 2.923 13.294 -3.272 1.00 0.00 C ATOM 706 NE2 HIS A 51 2.217 13.944 -2.365 1.00 0.00 N ATOM 0 H HIS A 51 -0.069 17.348 -6.746 1.00 0.00 H new ATOM 0 HA HIS A 51 0.822 17.289 -4.086 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.647 16.011 -6.076 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.337 17.072 -4.865 1.00 0.00 H new ATOM 0 HD2 HIS A 51 1.375 15.968 -2.344 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.295 12.285 -3.174 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.930 13.578 -1.457 1.00 0.00 H new TER 715 HIS A 51