USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 13 ASN : amide:sc= -0.401 X(o=-0.4,f=-0.039) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 155:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -128:sc= 0.7 (180deg=-0.0766) USER MOD Single : A 4 TYR OH : rot 121:sc= -3.1! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.23 F(o=-1.8,f=-1.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.002 9.347 -1.697 1.00 1.00 N ATOM 2 CA ASP A 1 -5.835 7.888 -1.926 1.00 1.00 C ATOM 3 C ASP A 1 -4.542 7.592 -2.682 1.00 1.00 C ATOM 4 O ASP A 1 -4.530 7.546 -3.912 1.00 1.00 O ATOM 5 CB ASP A 1 -7.039 7.380 -2.720 1.00 1.00 C ATOM 6 CG ASP A 1 -7.274 8.177 -3.988 1.00 1.00 C ATOM 7 OD1 ASP A 1 -7.681 9.353 -3.883 1.00 1.00 O ATOM 8 OD2 ASP A 1 -7.050 7.625 -5.086 1.00 1.00 O ATOM 0 H1 ASP A 1 -6.185 9.521 -0.688 1.00 1.00 H new ATOM 0 H2 ASP A 1 -5.135 9.845 -1.983 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.803 9.697 -2.260 1.00 1.00 H new ATOM 0 HA ASP A 1 -5.776 7.379 -0.964 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -6.885 6.332 -2.976 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -7.930 7.428 -2.094 1.00 1.00 H new ATOM 15 N PRO A 2 -3.432 7.386 -1.952 1.00 1.00 N ATOM 16 CA PRO A 2 -2.135 7.093 -2.553 1.00 1.00 C ATOM 17 C PRO A 2 -1.963 5.606 -2.852 1.00 1.00 C ATOM 18 O PRO A 2 -2.943 4.879 -3.011 1.00 1.00 O ATOM 19 CB PRO A 2 -1.162 7.553 -1.468 1.00 1.00 C ATOM 20 CG PRO A 2 -1.878 7.293 -0.187 1.00 1.00 C ATOM 21 CD PRO A 2 -3.354 7.420 -0.479 1.00 1.00 C ATOM 0 HA PRO A 2 -1.990 7.584 -3.515 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -0.224 7.001 -1.517 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -0.916 8.609 -1.578 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -1.643 6.298 0.192 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -1.572 8.006 0.578 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -3.921 6.604 -0.031 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -3.761 8.349 -0.079 1.00 1.00 H new ATOM 29 N CYS A 3 -0.713 5.161 -2.931 1.00 1.00 N ATOM 30 CA CYS A 3 -0.409 3.761 -3.213 1.00 1.00 C ATOM 31 C CYS A 3 -1.210 2.822 -2.319 1.00 1.00 C ATOM 32 O CYS A 3 -1.882 1.908 -2.800 1.00 1.00 O ATOM 33 CB CYS A 3 1.077 3.501 -3.025 1.00 1.00 C ATOM 34 SG CYS A 3 1.637 1.877 -3.636 1.00 1.00 S ATOM 0 H CYS A 3 0.109 5.751 -2.803 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.688 3.564 -4.248 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.638 4.282 -3.537 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.317 3.580 -1.965 1.00 1.00 H new ATOM 39 N TYR A 4 -1.127 3.050 -1.014 1.00 1.00 N ATOM 40 CA TYR A 4 -1.834 2.222 -0.046 1.00 1.00 C ATOM 41 C TYR A 4 -3.327 2.154 -0.351 1.00 1.00 C ATOM 42 O TYR A 4 -3.835 1.111 -0.757 1.00 1.00 O ATOM 43 CB TYR A 4 -1.611 2.742 1.363 1.00 1.00 C ATOM 44 CG TYR A 4 -1.881 1.709 2.431 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.202 0.498 2.434 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.815 1.941 3.432 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.446 -0.454 3.404 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.064 0.993 4.406 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.377 -0.202 4.387 1.00 1.00 C ATOM 50 OH TYR A 4 -2.624 -1.148 5.355 1.00 1.00 O ATOM 0 H TYR A 4 -0.576 3.803 -0.602 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.430 1.212 -0.120 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.582 3.090 1.456 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.256 3.605 1.531 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.471 0.297 1.665 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.355 2.876 3.450 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.910 -1.391 3.392 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.793 1.187 5.178 1.00 1.00 H new ATOM 0 HH TYR A 4 -2.438 -0.768 6.239 1.00 1.00 H new ATOM 60 N GLU A 5 -4.025 3.271 -0.158 1.00 1.00 N ATOM 61 CA GLU A 5 -5.463 3.331 -0.416 1.00 1.00 C ATOM 62 C GLU A 5 -5.797 2.741 -1.782 1.00 1.00 C ATOM 63 O GLU A 5 -6.693 1.905 -1.903 1.00 1.00 O ATOM 64 CB GLU A 5 -5.960 4.775 -0.333 1.00 1.00 C ATOM 65 CG GLU A 5 -7.409 4.895 0.110 1.00 1.00 C ATOM 66 CD GLU A 5 -7.745 6.275 0.640 1.00 1.00 C ATOM 67 OE1 GLU A 5 -6.858 6.908 1.251 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.894 6.723 0.444 1.00 1.00 O ATOM 0 H GLU A 5 -3.620 4.146 0.176 1.00 1.00 H new ATOM 0 HA GLU A 5 -5.967 2.738 0.347 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.329 5.328 0.363 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.847 5.246 -1.309 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.062 4.664 -0.731 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.611 4.154 0.883 1.00 1.00 H new ATOM 75 N VAL A 6 -5.060 3.163 -2.809 1.00 1.00 N ATOM 76 CA VAL A 6 -5.275 2.652 -4.155 1.00 1.00 C ATOM 77 C VAL A 6 -5.241 1.128 -4.133 1.00 1.00 C ATOM 78 O VAL A 6 -6.022 0.462 -4.812 1.00 1.00 O ATOM 79 CB VAL A 6 -4.207 3.189 -5.128 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.256 2.454 -6.461 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.382 4.685 -5.333 1.00 1.00 C ATOM 0 H VAL A 6 -4.314 3.854 -2.732 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.251 2.991 -4.503 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.227 3.010 -4.686 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.491 2.855 -7.126 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.074 1.392 -6.298 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.238 2.588 -6.915 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.620 5.049 -6.022 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.371 4.882 -5.747 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.280 5.198 -4.376 1.00 1.00 H new ATOM 91 N CYS A 7 -4.340 0.592 -3.319 1.00 1.00 N ATOM 92 CA CYS A 7 -4.201 -0.846 -3.161 1.00 1.00 C ATOM 93 C CYS A 7 -5.406 -1.403 -2.411 1.00 1.00 C ATOM 94 O CYS A 7 -6.006 -2.398 -2.812 1.00 1.00 O ATOM 95 CB CYS A 7 -2.920 -1.157 -2.389 1.00 1.00 C ATOM 96 SG CYS A 7 -2.056 -2.662 -2.933 1.00 1.00 S ATOM 0 H CYS A 7 -3.690 1.139 -2.754 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.149 -1.312 -4.145 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.240 -0.310 -2.482 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.164 -1.256 -1.331 1.00 1.00 H new ATOM 101 N LEU A 8 -5.750 -0.736 -1.315 1.00 1.00 N ATOM 102 CA LEU A 8 -6.872 -1.125 -0.484 1.00 1.00 C ATOM 103 C LEU A 8 -8.152 -1.234 -1.300 1.00 1.00 C ATOM 104 O LEU A 8 -9.035 -2.032 -0.985 1.00 1.00 O ATOM 105 CB LEU A 8 -7.042 -0.093 0.627 1.00 1.00 C ATOM 106 CG LEU A 8 -5.838 0.064 1.551 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.134 1.074 2.649 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.446 -1.278 2.149 1.00 1.00 C ATOM 0 H LEU A 8 -5.255 0.091 -0.981 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.671 -2.107 -0.055 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.262 0.874 0.174 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.909 -0.368 1.228 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.999 0.435 0.962 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.263 1.172 3.298 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.364 2.041 2.202 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.987 0.734 3.236 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.586 -1.147 2.805 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.282 -1.679 2.722 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.189 -1.972 1.349 1.00 1.00 H new ATOM 120 N GLN A 9 -8.246 -0.426 -2.351 1.00 1.00 N ATOM 121 CA GLN A 9 -9.420 -0.430 -3.217 1.00 1.00 C ATOM 122 C GLN A 9 -9.835 -1.858 -3.568 1.00 1.00 C ATOM 123 O GLN A 9 -10.977 -2.255 -3.337 1.00 1.00 O ATOM 124 CB GLN A 9 -9.140 0.365 -4.494 1.00 1.00 C ATOM 125 CG GLN A 9 -10.147 1.473 -4.753 1.00 1.00 C ATOM 126 CD GLN A 9 -10.274 1.814 -6.224 1.00 1.00 C ATOM 127 OE1 GLN A 9 -9.279 1.870 -6.948 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.501 2.046 -6.675 1.00 1.00 N ATOM 0 H GLN A 9 -7.523 0.240 -2.624 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.241 0.043 -2.677 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.142 0.800 -4.430 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.137 -0.318 -5.344 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.121 1.170 -4.369 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.850 2.365 -4.202 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.297 1.989 -6.040 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.648 2.282 -7.657 1.00 1.00 H new ATOM 137 N GLN A 10 -8.901 -2.625 -4.123 1.00 1.00 N ATOM 138 CA GLN A 10 -9.174 -4.007 -4.500 1.00 1.00 C ATOM 139 C GLN A 10 -7.890 -4.834 -4.555 1.00 1.00 C ATOM 140 O GLN A 10 -7.675 -5.593 -5.501 1.00 1.00 O ATOM 141 CB GLN A 10 -9.876 -4.058 -5.861 1.00 1.00 C ATOM 142 CG GLN A 10 -11.011 -3.057 -6.003 1.00 1.00 C ATOM 143 CD GLN A 10 -11.770 -3.218 -7.306 1.00 1.00 C ATOM 144 OE1 GLN A 10 -12.621 -4.097 -7.437 1.00 1.00 O ATOM 145 NE2 GLN A 10 -11.464 -2.366 -8.278 1.00 1.00 N ATOM 0 H GLN A 10 -7.950 -2.313 -4.321 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.826 -4.434 -3.738 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.142 -3.874 -6.645 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.268 -5.063 -6.020 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.701 -3.175 -5.168 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.608 -2.046 -5.944 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -10.751 -1.652 -8.125 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -11.942 -2.425 -9.177 1.00 1.00 H new ATOM 154 N HIS A 11 -7.037 -4.695 -3.541 1.00 1.00 N ATOM 155 CA HIS A 11 -5.785 -5.448 -3.503 1.00 1.00 C ATOM 156 C HIS A 11 -5.644 -6.221 -2.195 1.00 1.00 C ATOM 157 O HIS A 11 -5.733 -7.449 -2.179 1.00 1.00 O ATOM 158 CB HIS A 11 -4.588 -4.514 -3.693 1.00 1.00 C ATOM 159 CG HIS A 11 -3.444 -5.151 -4.419 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.277 -5.663 -3.961 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -3.423 -5.321 -5.788 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -1.580 -6.126 -5.049 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -2.293 -5.909 -6.139 1.00 1.00 N flip ATOM 0 H HIS A 11 -7.187 -4.076 -2.744 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.806 -6.166 -4.323 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.910 -3.630 -4.243 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.244 -4.174 -2.716 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -4.208 -5.020 -6.467 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.606 -6.592 -5.019 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.018 -6.154 -7.090 1.00 1.00 H new ATOM 172 N GLY A 12 -5.422 -5.501 -1.100 1.00 1.00 N ATOM 173 CA GLY A 12 -5.272 -6.147 0.191 1.00 1.00 C ATOM 174 C GLY A 12 -4.650 -5.236 1.230 1.00 1.00 C ATOM 175 O GLY A 12 -4.461 -4.044 0.988 1.00 1.00 O ATOM 0 H GLY A 12 -5.343 -4.484 -1.083 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -6.249 -6.479 0.543 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -4.654 -7.038 0.078 1.00 1.00 H new ATOM 179 N ASN A 13 -4.337 -5.797 2.394 1.00 1.00 N ATOM 180 CA ASN A 13 -3.741 -5.032 3.477 1.00 1.00 C ATOM 181 C ASN A 13 -2.274 -4.724 3.199 1.00 1.00 C ATOM 182 O ASN A 13 -1.797 -4.850 2.072 1.00 1.00 O ATOM 183 CB ASN A 13 -3.854 -5.804 4.793 1.00 1.00 C ATOM 184 CG ASN A 13 -5.197 -6.489 4.960 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.155 -5.891 5.449 1.00 1.00 O ATOM 186 ND2 ASN A 13 -5.272 -7.751 4.554 1.00 1.00 N ATOM 0 H ASN A 13 -4.488 -6.783 2.609 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.285 -4.090 3.553 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.062 -6.551 4.839 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.695 -5.119 5.626 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -6.149 -8.264 4.642 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -4.452 -8.208 4.154 1.00 1.00 H new ATOM 193 N VAL A 14 -1.572 -4.322 4.250 1.00 1.00 N ATOM 194 CA VAL A 14 -0.160 -3.992 4.170 1.00 1.00 C ATOM 195 C VAL A 14 0.652 -5.147 3.569 1.00 1.00 C ATOM 196 O VAL A 14 0.865 -5.193 2.358 1.00 1.00 O ATOM 197 CB VAL A 14 0.368 -3.636 5.576 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.881 -3.474 5.581 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.304 -2.373 6.089 1.00 1.00 C ATOM 0 H VAL A 14 -1.969 -4.216 5.184 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.044 -3.132 3.511 1.00 1.00 H new ATOM 0 HB VAL A 14 0.122 -4.463 6.243 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.217 -3.224 6.587 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.348 -4.407 5.264 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.164 -2.675 4.895 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.079 -2.135 7.081 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.092 -1.547 5.410 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.381 -2.530 6.144 1.00 1.00 H new ATOM 209 N LYS A 15 1.096 -6.070 4.430 1.00 1.00 N ATOM 210 CA LYS A 15 1.889 -7.242 4.030 1.00 1.00 C ATOM 211 C LYS A 15 2.360 -7.197 2.569 1.00 1.00 C ATOM 212 O LYS A 15 3.465 -6.736 2.281 1.00 1.00 O ATOM 213 CB LYS A 15 1.092 -8.520 4.287 1.00 1.00 C ATOM 214 CG LYS A 15 0.774 -8.754 5.755 1.00 1.00 C ATOM 215 CD LYS A 15 -0.419 -9.681 5.925 1.00 1.00 C ATOM 216 CE LYS A 15 -1.721 -8.989 5.555 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.898 -9.884 5.731 1.00 1.00 N ATOM 0 H LYS A 15 0.914 -6.026 5.433 1.00 1.00 H new ATOM 0 HA LYS A 15 2.791 -7.230 4.641 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.159 -8.476 3.724 1.00 1.00 H new ATOM 0 HB3 LYS A 15 1.655 -9.372 3.905 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.644 -9.183 6.253 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.567 -7.800 6.240 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.286 -10.565 5.301 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.469 -10.025 6.958 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.847 -8.099 6.172 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.672 -8.654 4.519 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.751 -9.309 5.887 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -3.023 -10.465 4.877 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.743 -10.504 6.552 1.00 1.00 H new ATOM 231 N GLU A 16 1.525 -7.692 1.656 1.00 1.00 N ATOM 232 CA GLU A 16 1.866 -7.725 0.236 1.00 1.00 C ATOM 233 C GLU A 16 2.228 -6.339 -0.294 1.00 1.00 C ATOM 234 O GLU A 16 3.401 -6.039 -0.533 1.00 1.00 O ATOM 235 CB GLU A 16 0.700 -8.302 -0.571 1.00 1.00 C ATOM 236 CG GLU A 16 0.878 -9.767 -0.933 1.00 1.00 C ATOM 237 CD GLU A 16 -0.014 -10.196 -2.082 1.00 1.00 C ATOM 238 OE1 GLU A 16 0.414 -10.064 -3.247 1.00 1.00 O ATOM 239 OE2 GLU A 16 -1.141 -10.664 -1.815 1.00 1.00 O ATOM 0 H GLU A 16 0.606 -8.076 1.876 1.00 1.00 H new ATOM 0 HA GLU A 16 2.742 -8.364 0.123 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.220 -8.187 0.002 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.580 -7.722 -1.486 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.919 -9.948 -1.199 1.00 1.00 H new ATOM 0 HG3 GLU A 16 0.661 -10.382 -0.060 1.00 1.00 H new ATOM 246 N CYS A 17 1.215 -5.500 -0.489 1.00 1.00 N ATOM 247 CA CYS A 17 1.431 -4.153 -1.006 1.00 1.00 C ATOM 248 C CYS A 17 2.541 -3.436 -0.244 1.00 1.00 C ATOM 249 O CYS A 17 3.182 -2.534 -0.778 1.00 1.00 O ATOM 250 CB CYS A 17 0.141 -3.337 -0.950 1.00 1.00 C ATOM 251 SG CYS A 17 -0.127 -2.299 -2.423 1.00 1.00 S ATOM 0 H CYS A 17 0.239 -5.728 -0.297 1.00 1.00 H new ATOM 0 HA CYS A 17 1.741 -4.248 -2.047 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.704 -4.016 -0.835 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.161 -2.700 -0.065 1.00 1.00 H new ATOM 256 N GLU A 18 2.773 -3.843 1.000 1.00 1.00 N ATOM 257 CA GLU A 18 3.821 -3.233 1.811 1.00 1.00 C ATOM 258 C GLU A 18 5.165 -3.333 1.104 1.00 1.00 C ATOM 259 O GLU A 18 5.751 -2.321 0.722 1.00 1.00 O ATOM 260 CB GLU A 18 3.904 -3.910 3.179 1.00 1.00 C ATOM 261 CG GLU A 18 4.563 -3.050 4.245 1.00 1.00 C ATOM 262 CD GLU A 18 6.067 -2.960 4.074 1.00 1.00 C ATOM 263 OE1 GLU A 18 6.530 -2.041 3.367 1.00 1.00 O ATOM 264 OE2 GLU A 18 6.781 -3.810 4.647 1.00 1.00 O ATOM 0 H GLU A 18 2.254 -4.587 1.466 1.00 1.00 H new ATOM 0 HA GLU A 18 3.572 -2.181 1.953 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.898 -4.173 3.507 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.461 -4.842 3.081 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.137 -2.047 4.212 1.00 1.00 H new ATOM 0 HG3 GLU A 18 4.337 -3.461 5.229 1.00 1.00 H new ATOM 271 N GLU A 19 5.644 -4.558 0.920 1.00 1.00 N ATOM 272 CA GLU A 19 6.914 -4.776 0.243 1.00 1.00 C ATOM 273 C GLU A 19 6.817 -4.325 -1.207 1.00 1.00 C ATOM 274 O GLU A 19 7.796 -3.860 -1.791 1.00 1.00 O ATOM 275 CB GLU A 19 7.315 -6.251 0.313 1.00 1.00 C ATOM 276 CG GLU A 19 8.818 -6.473 0.290 1.00 1.00 C ATOM 277 CD GLU A 19 9.190 -7.927 0.072 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.784 -8.774 0.895 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.886 -8.219 -0.924 1.00 1.00 O ATOM 0 H GLU A 19 5.175 -5.410 1.228 1.00 1.00 H new ATOM 0 HA GLU A 19 7.681 -4.187 0.746 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.905 -6.688 1.224 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.865 -6.782 -0.526 1.00 1.00 H new ATOM 0 HG2 GLU A 19 9.259 -5.867 -0.501 1.00 1.00 H new ATOM 0 HG3 GLU A 19 9.247 -6.129 1.231 1.00 1.00 H new ATOM 286 N ALA A 20 5.623 -4.449 -1.779 1.00 1.00 N ATOM 287 CA ALA A 20 5.400 -4.034 -3.156 1.00 1.00 C ATOM 288 C ALA A 20 5.459 -2.514 -3.268 1.00 1.00 C ATOM 289 O ALA A 20 5.797 -1.969 -4.319 1.00 1.00 O ATOM 290 CB ALA A 20 4.061 -4.556 -3.656 1.00 1.00 C ATOM 0 H ALA A 20 4.801 -4.831 -1.312 1.00 1.00 H new ATOM 0 HA ALA A 20 6.188 -4.456 -3.779 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.908 -4.237 -4.687 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.054 -5.645 -3.608 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.260 -4.160 -3.032 1.00 1.00 H new ATOM 296 N CYS A 21 5.127 -1.835 -2.171 1.00 1.00 N ATOM 297 CA CYS A 21 5.140 -0.380 -2.133 1.00 1.00 C ATOM 298 C CYS A 21 5.789 0.116 -0.844 1.00 1.00 C ATOM 299 O CYS A 21 5.252 0.992 -0.165 1.00 1.00 O ATOM 300 CB CYS A 21 3.712 0.155 -2.241 1.00 1.00 C ATOM 301 SG CYS A 21 3.580 1.781 -3.055 1.00 1.00 S ATOM 0 H CYS A 21 4.845 -2.275 -1.295 1.00 1.00 H new ATOM 0 HA CYS A 21 5.724 -0.014 -2.977 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.108 -0.565 -2.793 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.287 0.227 -1.240 1.00 1.00 H new ATOM 306 N LYS A 22 6.943 -0.455 -0.505 1.00 1.00 N ATOM 307 CA LYS A 22 7.658 -0.075 0.710 1.00 1.00 C ATOM 308 C LYS A 22 8.539 1.154 0.489 1.00 1.00 C ATOM 309 O LYS A 22 9.563 1.318 1.153 1.00 1.00 O ATOM 310 CB LYS A 22 8.514 -1.242 1.203 1.00 1.00 C ATOM 311 CG LYS A 22 9.413 -1.827 0.129 1.00 1.00 C ATOM 312 CD LYS A 22 10.791 -2.164 0.674 1.00 1.00 C ATOM 313 CE LYS A 22 10.881 -3.621 1.102 1.00 1.00 C ATOM 314 NZ LYS A 22 10.570 -3.795 2.548 1.00 1.00 N ATOM 0 H LYS A 22 7.402 -1.182 -1.054 1.00 1.00 H new ATOM 0 HA LYS A 22 6.913 0.178 1.464 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.129 -0.904 2.037 1.00 1.00 H new ATOM 0 HB3 LYS A 22 7.860 -2.026 1.586 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.953 -2.726 -0.281 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.510 -1.116 -0.692 1.00 1.00 H new ATOM 0 HD2 LYS A 22 11.544 -1.960 -0.087 1.00 1.00 H new ATOM 0 HD3 LYS A 22 11.015 -1.520 1.524 1.00 1.00 H new ATOM 0 HE2 LYS A 22 10.189 -4.217 0.507 1.00 1.00 H new ATOM 0 HE3 LYS A 22 11.883 -3.998 0.898 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.642 -4.801 2.800 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 11.246 -3.246 3.117 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 9.604 -3.459 2.738 1.00 1.00 H new ATOM 328 N HIS A 23 8.138 2.020 -0.437 1.00 1.00 N ATOM 329 CA HIS A 23 8.895 3.232 -0.725 1.00 1.00 C ATOM 330 C HIS A 23 8.655 4.282 0.356 1.00 1.00 C ATOM 331 O HIS A 23 7.571 4.348 0.936 1.00 1.00 O ATOM 332 CB HIS A 23 8.502 3.792 -2.094 1.00 1.00 C ATOM 333 CG HIS A 23 9.340 3.269 -3.219 1.00 1.00 C ATOM 334 ND1 HIS A 23 9.707 4.038 -4.304 1.00 1.00 N ATOM 335 CD2 HIS A 23 9.884 2.046 -3.426 1.00 1.00 C ATOM 336 CE1 HIS A 23 10.439 3.311 -5.129 1.00 1.00 C ATOM 337 NE2 HIS A 23 10.561 2.099 -4.619 1.00 1.00 N ATOM 0 H HIS A 23 7.295 1.905 -0.999 1.00 1.00 H new ATOM 0 HA HIS A 23 9.955 2.979 -0.738 1.00 1.00 H new ATOM 0 HB2 HIS A 23 7.457 3.552 -2.289 1.00 1.00 H new ATOM 0 HB3 HIS A 23 8.580 4.879 -2.069 1.00 1.00 H new ATOM 0 HD2 HIS A 23 9.801 1.189 -2.774 1.00 1.00 H new ATOM 0 HE1 HIS A 23 10.865 3.650 -6.062 1.00 1.00 H new ATOM 0 HE2 HIS A 23 11.075 1.327 -5.043 1.00 1.00 H new ATOM 346 N PRO A 24 9.665 5.118 0.649 1.00 1.00 N ATOM 347 CA PRO A 24 9.551 6.162 1.672 1.00 1.00 C ATOM 348 C PRO A 24 8.667 7.321 1.228 1.00 1.00 C ATOM 349 O PRO A 24 9.108 8.469 1.170 1.00 1.00 O ATOM 350 CB PRO A 24 10.995 6.628 1.863 1.00 1.00 C ATOM 351 CG PRO A 24 11.656 6.348 0.558 1.00 1.00 C ATOM 352 CD PRO A 24 10.997 5.110 0.012 1.00 1.00 C ATOM 0 HA PRO A 24 9.085 5.789 2.584 1.00 1.00 H new ATOM 0 HB2 PRO A 24 11.040 7.689 2.111 1.00 1.00 H new ATOM 0 HB3 PRO A 24 11.481 6.090 2.677 1.00 1.00 H new ATOM 0 HG2 PRO A 24 11.536 7.187 -0.127 1.00 1.00 H new ATOM 0 HG3 PRO A 24 12.727 6.194 0.689 1.00 1.00 H new ATOM 0 HD2 PRO A 24 10.922 5.142 -1.075 1.00 1.00 H new ATOM 0 HD3 PRO A 24 11.558 4.211 0.267 1.00 1.00 H new ATOM 360 N VAL A 25 7.412 7.011 0.930 1.00 1.00 N ATOM 361 CA VAL A 25 6.457 8.017 0.507 1.00 1.00 C ATOM 362 C VAL A 25 5.715 8.578 1.720 1.00 1.00 C ATOM 363 O VAL A 25 6.135 8.369 2.858 1.00 1.00 O ATOM 364 CB VAL A 25 5.456 7.438 -0.524 1.00 1.00 C ATOM 365 CG1 VAL A 25 4.245 6.813 0.159 1.00 1.00 C ATOM 366 CG2 VAL A 25 5.027 8.510 -1.517 1.00 1.00 C ATOM 0 H VAL A 25 7.034 6.065 0.975 1.00 1.00 H new ATOM 0 HA VAL A 25 7.003 8.826 0.022 1.00 1.00 H new ATOM 0 HB VAL A 25 5.966 6.646 -1.072 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.565 6.418 -0.596 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.573 6.004 0.812 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.730 7.570 0.750 1.00 1.00 H new ATOM 0 HG21 VAL A 25 4.324 8.083 -2.232 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.547 9.330 -0.983 1.00 1.00 H new ATOM 0 HG23 VAL A 25 5.902 8.885 -2.048 1.00 1.00 H new ATOM 376 N GLU A 26 4.616 9.283 1.482 1.00 1.00 N ATOM 377 CA GLU A 26 3.835 9.854 2.573 1.00 1.00 C ATOM 378 C GLU A 26 3.015 8.772 3.274 1.00 1.00 C ATOM 379 O GLU A 26 1.787 8.850 3.332 1.00 1.00 O ATOM 380 CB GLU A 26 2.914 10.957 2.046 1.00 1.00 C ATOM 381 CG GLU A 26 2.789 12.145 2.987 1.00 1.00 C ATOM 382 CD GLU A 26 1.371 12.348 3.487 1.00 1.00 C ATOM 383 OE1 GLU A 26 0.965 11.632 4.426 1.00 1.00 O ATOM 384 OE2 GLU A 26 0.668 13.223 2.939 1.00 1.00 O ATOM 0 H GLU A 26 4.247 9.472 0.550 1.00 1.00 H new ATOM 0 HA GLU A 26 4.524 10.287 3.298 1.00 1.00 H new ATOM 0 HB2 GLU A 26 3.290 11.304 1.084 1.00 1.00 H new ATOM 0 HB3 GLU A 26 1.923 10.538 1.869 1.00 1.00 H new ATOM 0 HG2 GLU A 26 3.453 12.000 3.839 1.00 1.00 H new ATOM 0 HG3 GLU A 26 3.122 13.047 2.473 1.00 1.00 H new ATOM 391 N TYR A 27 3.701 7.761 3.803 1.00 1.00 N ATOM 392 CA TYR A 27 3.033 6.665 4.496 1.00 1.00 C ATOM 393 C TYR A 27 2.062 5.945 3.566 1.00 1.00 C ATOM 394 O TYR A 27 2.482 4.964 2.918 1.00 1.00 O ATOM 395 CB TYR A 27 2.286 7.187 5.725 1.00 1.00 C ATOM 396 CG TYR A 27 1.685 6.093 6.579 1.00 1.00 C ATOM 397 CD1 TYR A 27 2.394 4.930 6.851 1.00 1.00 C ATOM 398 CD2 TYR A 27 0.409 6.224 7.112 1.00 1.00 C ATOM 399 CE1 TYR A 27 1.848 3.928 7.631 1.00 1.00 C ATOM 400 CE2 TYR A 27 -0.143 5.227 7.894 1.00 1.00 C ATOM 401 CZ TYR A 27 0.580 4.081 8.150 1.00 1.00 C ATOM 402 OH TYR A 27 0.033 3.085 8.927 1.00 1.00 O ATOM 403 OXT TYR A 27 0.889 6.369 3.494 1.00 1.00 O ATOM 0 H TYR A 27 4.717 7.679 3.764 1.00 1.00 H new ATOM 0 HA TYR A 27 3.795 5.956 4.818 1.00 1.00 H new ATOM 0 HB2 TYR A 27 2.972 7.776 6.334 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.492 7.859 5.399 1.00 1.00 H new ATOM 0 HD1 TYR A 27 3.388 4.807 6.447 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -0.161 7.119 6.912 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.412 3.029 7.833 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -1.136 5.345 8.303 1.00 1.00 H new ATOM 0 HH TYR A 27 -0.866 3.350 9.214 1.00 1.00 H new TER 413 TYR A 27