USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=21 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 -51:sc= -1.82! USER MOD Set 1.2: A 14 CYS SG : rot 114:sc= -1.08! USER MOD Set 1.3: A 16 CYS SG : rot 118:sc= -1.28! USER MOD Set 1.4: A 22 CYS SG : rot 128:sc= -3.44! USER MOD Set 1.5: A 28 CYS SG : rot 120:sc= -1.49! USER MOD Set 1.6: A 37 ASN : amide:sc= 0.935 K(o=-12,f=-17) USER MOD Set 1.7: A 39 CYS SG : rot -117:sc= -4.13! USER MOD Set 2.1: A 4 THR OG1 : rot -60:sc= 2.05 USER MOD Set 2.2: A 7 THR OG1 : rot 180:sc= -1.05 USER MOD Set 2.3: A 47 LYS NZ :NH3+ 168:sc= 2.44 (180deg=1.06) USER MOD Set 2.4: A 49 GLN : amide:sc= 0.544 K(o=4,f=-2.8!) USER MOD Single : A 1 VAL N :NH3+ -179:sc= -0.354 (180deg=-0.365) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -145:sc= 0.492 USER MOD Single : A 11 GLN :FLIP amide:sc= -4.2! C(o=-8.6!,f=-4.2!) USER MOD Single : A 12 ASN : amide:sc= 0.554 K(o=0.55,f=-7.2!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.74,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0904 K(o=-0.09,f=-1.7) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= -0.0913 (180deg=-0.0916) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN :FLIP amide:sc= 0.0476 F(o=-2.8!,f=0.048) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00477 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.913 16.627 7.178 1.00 0.00 N ATOM 2 CA VAL A 1 -5.367 15.725 6.138 1.00 0.00 C ATOM 3 C VAL A 1 -6.492 15.050 5.371 1.00 0.00 C ATOM 4 O VAL A 1 -7.578 14.824 5.908 1.00 0.00 O ATOM 5 CB VAL A 1 -4.433 14.650 6.736 1.00 0.00 C ATOM 6 CG1 VAL A 1 -3.221 15.303 7.372 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.166 13.777 7.745 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.130 17.092 7.680 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.515 17.348 6.731 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.479 16.075 7.854 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.781 16.343 5.458 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.098 14.004 5.924 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -2.571 14.534 7.790 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -2.675 15.869 6.618 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.545 15.975 8.167 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.480 13.031 8.147 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.543 14.398 8.557 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -6.000 13.276 7.254 1.00 0.00 H new ATOM 19 N VAL A 2 -6.234 14.741 4.110 1.00 0.00 N ATOM 20 CA VAL A 2 -7.248 14.170 3.244 1.00 0.00 C ATOM 21 C VAL A 2 -6.790 12.830 2.682 1.00 0.00 C ATOM 22 O VAL A 2 -5.913 12.774 1.822 1.00 0.00 O ATOM 23 CB VAL A 2 -7.592 15.119 2.072 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.699 14.530 1.204 1.00 0.00 C ATOM 25 CG2 VAL A 2 -7.991 16.498 2.587 1.00 0.00 C ATOM 0 H VAL A 2 -5.327 14.877 3.664 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.141 14.023 3.852 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.699 15.231 1.458 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.924 15.215 0.387 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.372 13.574 0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.594 14.380 1.808 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.228 17.147 1.744 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.865 16.407 3.232 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.165 16.927 3.154 1.00 0.00 H new ATOM 35 N TYR A 3 -7.369 11.752 3.190 1.00 0.00 N ATOM 36 CA TYR A 3 -7.143 10.437 2.619 1.00 0.00 C ATOM 37 C TYR A 3 -8.231 10.140 1.604 1.00 0.00 C ATOM 38 O TYR A 3 -9.320 10.717 1.654 1.00 0.00 O ATOM 39 CB TYR A 3 -7.125 9.337 3.685 1.00 0.00 C ATOM 40 CG TYR A 3 -5.864 9.289 4.528 1.00 0.00 C ATOM 41 CD1 TYR A 3 -5.491 10.355 5.339 1.00 0.00 C ATOM 42 CD2 TYR A 3 -5.044 8.164 4.508 1.00 0.00 C ATOM 43 CE1 TYR A 3 -4.338 10.301 6.102 1.00 0.00 C ATOM 44 CE2 TYR A 3 -3.892 8.104 5.267 1.00 0.00 C ATOM 45 CZ TYR A 3 -3.543 9.172 6.062 1.00 0.00 C ATOM 46 OH TYR A 3 -2.395 9.109 6.822 1.00 0.00 O ATOM 0 H TYR A 3 -7.997 11.764 3.994 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.164 10.446 2.141 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.981 9.476 4.345 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.254 8.372 3.194 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.111 11.239 5.374 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.314 7.322 3.887 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.061 11.138 6.726 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.268 7.223 5.237 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.954 8.246 6.678 1.00 0.00 H new ATOM 56 N THR A 4 -7.939 9.233 0.700 1.00 0.00 N ATOM 57 CA THR A 4 -8.847 8.904 -0.377 1.00 0.00 C ATOM 58 C THR A 4 -8.910 7.397 -0.557 1.00 0.00 C ATOM 59 O THR A 4 -8.259 6.657 0.180 1.00 0.00 O ATOM 60 CB THR A 4 -8.404 9.563 -1.698 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.015 9.294 -1.938 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.636 11.068 -1.670 1.00 0.00 C ATOM 0 H THR A 4 -7.068 8.703 0.690 1.00 0.00 H new ATOM 0 HA THR A 4 -9.834 9.285 -0.116 1.00 0.00 H new ATOM 0 HB THR A 4 -9.004 9.139 -2.503 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.479 9.663 -1.205 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.313 11.504 -2.616 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.697 11.270 -1.520 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.064 11.509 -0.854 1.00 0.00 H new ATOM 70 N ASP A 5 -9.673 6.946 -1.535 1.00 0.00 N ATOM 71 CA ASP A 5 -9.800 5.522 -1.802 1.00 0.00 C ATOM 72 C ASP A 5 -8.705 5.098 -2.762 1.00 0.00 C ATOM 73 O ASP A 5 -8.181 5.924 -3.505 1.00 0.00 O ATOM 74 CB ASP A 5 -11.164 5.212 -2.425 1.00 0.00 C ATOM 75 CG ASP A 5 -12.270 6.102 -1.896 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.902 5.746 -0.883 1.00 0.00 O ATOM 77 OD2 ASP A 5 -12.506 7.173 -2.499 1.00 0.00 O ATOM 0 H ASP A 5 -10.215 7.544 -2.159 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.711 4.977 -0.863 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.098 5.327 -3.507 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.418 4.170 -2.230 1.00 0.00 H new ATOM 82 N CYS A 6 -8.346 3.825 -2.740 1.00 0.00 N ATOM 83 CA CYS A 6 -7.304 3.320 -3.625 1.00 0.00 C ATOM 84 C CYS A 6 -7.749 3.419 -5.075 1.00 0.00 C ATOM 85 O CYS A 6 -8.873 3.054 -5.411 1.00 0.00 O ATOM 86 CB CYS A 6 -6.982 1.870 -3.300 1.00 0.00 C ATOM 87 SG CYS A 6 -6.818 1.528 -1.532 1.00 0.00 S ATOM 0 H CYS A 6 -8.757 3.124 -2.123 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.412 3.928 -3.476 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.766 1.234 -3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.053 1.594 -3.800 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.002 2.388 -0.998 1.00 0.00 H new ATOM 93 N THR A 7 -6.872 3.920 -5.926 1.00 0.00 N ATOM 94 CA THR A 7 -7.199 4.087 -7.331 1.00 0.00 C ATOM 95 C THR A 7 -6.494 3.035 -8.189 1.00 0.00 C ATOM 96 O THR A 7 -7.001 2.625 -9.234 1.00 0.00 O ATOM 97 CB THR A 7 -6.817 5.500 -7.798 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.449 6.467 -6.946 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.235 5.745 -9.239 1.00 0.00 C ATOM 0 H THR A 7 -5.931 4.218 -5.670 1.00 0.00 H new ATOM 0 HA THR A 7 -8.274 3.952 -7.449 1.00 0.00 H new ATOM 0 HB THR A 7 -5.733 5.595 -7.741 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.206 7.370 -7.240 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.949 6.754 -9.534 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.741 5.023 -9.889 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.316 5.634 -9.328 1.00 0.00 H new ATOM 107 N GLU A 8 -5.342 2.577 -7.724 1.00 0.00 N ATOM 108 CA GLU A 8 -4.564 1.589 -8.453 1.00 0.00 C ATOM 109 C GLU A 8 -4.279 0.393 -7.563 1.00 0.00 C ATOM 110 O GLU A 8 -4.314 0.496 -6.332 1.00 0.00 O ATOM 111 CB GLU A 8 -3.253 2.204 -8.946 1.00 0.00 C ATOM 112 CG GLU A 8 -3.216 2.464 -10.444 1.00 0.00 C ATOM 113 CD GLU A 8 -3.282 1.186 -11.253 1.00 0.00 C ATOM 114 OE1 GLU A 8 -2.228 0.539 -11.444 1.00 0.00 O ATOM 115 OE2 GLU A 8 -4.385 0.815 -11.698 1.00 0.00 O ATOM 0 H GLU A 8 -4.925 2.875 -6.842 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.139 1.257 -9.317 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.084 3.144 -8.420 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.430 1.539 -8.683 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.051 3.108 -10.719 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.302 3.002 -10.694 1.00 0.00 H new ATOM 122 N SER A 9 -3.990 -0.736 -8.184 1.00 0.00 N ATOM 123 CA SER A 9 -3.735 -1.956 -7.451 1.00 0.00 C ATOM 124 C SER A 9 -2.263 -2.033 -7.091 1.00 0.00 C ATOM 125 O SER A 9 -1.391 -1.916 -7.953 1.00 0.00 O ATOM 126 CB SER A 9 -4.143 -3.163 -8.292 1.00 0.00 C ATOM 127 OG SER A 9 -5.482 -3.030 -8.736 1.00 0.00 O ATOM 0 H SER A 9 -3.927 -0.830 -9.198 1.00 0.00 H new ATOM 0 HA SER A 9 -4.324 -1.959 -6.534 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.477 -3.258 -9.150 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.038 -4.075 -7.705 1.00 0.00 H new ATOM 0 HG SER A 9 -5.909 -3.912 -8.756 1.00 0.00 H new ATOM 133 N GLY A 10 -1.996 -2.215 -5.812 1.00 0.00 N ATOM 134 CA GLY A 10 -0.636 -2.174 -5.332 1.00 0.00 C ATOM 135 C GLY A 10 -0.409 -1.034 -4.366 1.00 0.00 C ATOM 136 O GLY A 10 0.658 -0.915 -3.780 1.00 0.00 O ATOM 0 H GLY A 10 -2.699 -2.391 -5.095 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.396 -3.117 -4.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.044 -2.073 -6.178 1.00 0.00 H new ATOM 140 N GLN A 11 -1.420 -0.198 -4.201 1.00 0.00 N ATOM 141 CA GLN A 11 -1.356 0.900 -3.240 1.00 0.00 C ATOM 142 C GLN A 11 -1.895 0.469 -1.888 1.00 0.00 C ATOM 143 O GLN A 11 -2.657 -0.486 -1.798 1.00 0.00 O ATOM 144 CB GLN A 11 -2.136 2.108 -3.744 1.00 0.00 C ATOM 145 CG GLN A 11 -1.268 3.095 -4.500 1.00 0.00 C ATOM 146 CD GLN A 11 -1.625 3.222 -5.958 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.525 4.145 -6.252 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -1.101 2.504 -6.804 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.297 -0.255 -4.718 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.308 1.179 -3.127 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.942 1.768 -4.394 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.600 2.614 -2.897 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.351 4.074 -4.028 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.226 2.788 -4.416 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.411 1.806 -6.525 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.355 2.605 -7.787 1.00 0.00 H new ATOM 157 N ASN A 12 -1.498 1.171 -0.834 1.00 0.00 N ATOM 158 CA ASN A 12 -1.945 0.823 0.510 1.00 0.00 C ATOM 159 C ASN A 12 -2.545 2.005 1.251 1.00 0.00 C ATOM 160 O ASN A 12 -3.704 1.936 1.630 1.00 0.00 O ATOM 161 CB ASN A 12 -0.830 0.192 1.340 1.00 0.00 C ATOM 162 CG ASN A 12 0.544 0.797 1.125 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.689 1.980 0.818 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.565 -0.025 1.303 1.00 0.00 N ATOM 0 H ASN A 12 -0.874 1.976 -0.881 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.733 0.082 0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.088 0.279 2.395 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.783 -0.872 1.110 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.520 0.315 1.186 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.398 -0.999 1.557 1.00 0.00 H new ATOM 171 N LEU A 13 -1.751 3.069 1.429 1.00 0.00 N ATOM 172 CA LEU A 13 -2.123 4.264 2.227 1.00 0.00 C ATOM 173 C LEU A 13 -3.363 4.996 1.697 1.00 0.00 C ATOM 174 O LEU A 13 -3.313 6.173 1.337 1.00 0.00 O ATOM 175 CB LEU A 13 -0.941 5.236 2.283 1.00 0.00 C ATOM 176 CG LEU A 13 0.256 4.762 3.106 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.444 5.685 2.893 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.103 4.704 4.584 1.00 0.00 C ATOM 0 H LEU A 13 -0.818 3.133 1.021 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.375 3.903 3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.606 5.433 1.265 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.290 6.184 2.693 1.00 0.00 H new ATOM 0 HG LEU A 13 0.526 3.760 2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.288 5.334 3.486 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.718 5.688 1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.179 6.696 3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.761 4.364 5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.397 5.696 4.926 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.930 4.010 4.730 1.00 0.00 H new ATOM 190 N CYS A 14 -4.457 4.274 1.654 1.00 0.00 N ATOM 191 CA CYS A 14 -5.739 4.777 1.196 1.00 0.00 C ATOM 192 C CYS A 14 -6.860 3.951 1.828 1.00 0.00 C ATOM 193 O CYS A 14 -6.594 2.906 2.429 1.00 0.00 O ATOM 194 CB CYS A 14 -5.796 4.712 -0.336 1.00 0.00 C ATOM 195 SG CYS A 14 -4.726 3.446 -1.063 1.00 0.00 S ATOM 0 H CYS A 14 -4.486 3.296 1.943 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.866 5.817 1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.825 4.523 -0.643 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.516 5.685 -0.741 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.457 2.534 -1.632 1.00 0.00 H new ATOM 201 N LEU A 15 -8.103 4.399 1.699 1.00 0.00 N ATOM 202 CA LEU A 15 -9.230 3.610 2.185 1.00 0.00 C ATOM 203 C LEU A 15 -9.554 2.542 1.158 1.00 0.00 C ATOM 204 O LEU A 15 -10.134 2.824 0.110 1.00 0.00 O ATOM 205 CB LEU A 15 -10.489 4.457 2.431 1.00 0.00 C ATOM 206 CG LEU A 15 -10.272 5.961 2.640 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.601 6.699 2.619 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.547 6.230 3.948 1.00 0.00 C ATOM 0 H LEU A 15 -8.355 5.289 1.270 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.938 3.174 3.140 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.161 4.324 1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.001 4.061 3.308 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.652 6.327 1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.428 7.765 2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.089 6.542 1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.240 6.320 3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.406 7.304 4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.139 5.844 4.778 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.576 5.736 3.934 1.00 0.00 H new ATOM 220 N CYS A 16 -9.146 1.326 1.446 1.00 0.00 N ATOM 221 CA CYS A 16 -9.388 0.219 0.554 1.00 0.00 C ATOM 222 C CYS A 16 -10.746 -0.396 0.823 1.00 0.00 C ATOM 223 O CYS A 16 -11.690 -0.234 0.054 1.00 0.00 O ATOM 224 CB CYS A 16 -8.305 -0.838 0.725 1.00 0.00 C ATOM 225 SG CYS A 16 -8.658 -2.405 -0.106 1.00 0.00 S ATOM 0 H CYS A 16 -8.642 1.080 2.298 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.368 0.594 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.364 -0.442 0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.164 -1.028 1.789 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.747 -2.635 -1.004 1.00 0.00 H new ATOM 231 N GLU A 17 -10.828 -1.098 1.931 1.00 0.00 N ATOM 232 CA GLU A 17 -12.032 -1.810 2.293 1.00 0.00 C ATOM 233 C GLU A 17 -12.938 -0.958 3.142 1.00 0.00 C ATOM 234 O GLU A 17 -12.682 -0.758 4.327 1.00 0.00 O ATOM 235 CB GLU A 17 -11.681 -3.041 3.069 1.00 0.00 C ATOM 236 CG GLU A 17 -11.999 -4.339 2.354 1.00 0.00 C ATOM 237 CD GLU A 17 -11.270 -5.521 2.959 1.00 0.00 C ATOM 238 OE1 GLU A 17 -10.094 -5.741 2.600 1.00 0.00 O ATOM 239 OE2 GLU A 17 -11.871 -6.236 3.791 1.00 0.00 O ATOM 0 H GLU A 17 -10.066 -1.191 2.603 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.549 -2.072 1.370 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.616 -3.019 3.301 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.215 -3.022 4.019 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.073 -4.519 2.393 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.729 -4.248 1.302 1.00 0.00 H new ATOM 246 N GLY A 18 -14.011 -0.530 2.530 1.00 0.00 N ATOM 247 CA GLY A 18 -14.985 0.338 3.175 1.00 0.00 C ATOM 248 C GLY A 18 -14.375 1.603 3.747 1.00 0.00 C ATOM 249 O GLY A 18 -14.419 2.665 3.125 1.00 0.00 O ATOM 0 H GLY A 18 -14.243 -0.770 1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.755 0.609 2.452 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.479 -0.213 3.975 1.00 0.00 H new ATOM 253 N SER A 19 -13.817 1.482 4.938 1.00 0.00 N ATOM 254 CA SER A 19 -13.197 2.597 5.625 1.00 0.00 C ATOM 255 C SER A 19 -11.774 2.262 6.059 1.00 0.00 C ATOM 256 O SER A 19 -11.071 3.105 6.612 1.00 0.00 O ATOM 257 CB SER A 19 -14.033 2.952 6.847 1.00 0.00 C ATOM 258 OG SER A 19 -14.561 1.780 7.454 1.00 0.00 O ATOM 0 H SER A 19 -13.782 0.604 5.456 1.00 0.00 H new ATOM 0 HA SER A 19 -13.148 3.443 4.939 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.421 3.496 7.567 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.848 3.615 6.556 1.00 0.00 H new ATOM 0 HG SER A 19 -15.093 2.029 8.238 1.00 0.00 H new ATOM 264 N ASN A 20 -11.359 1.028 5.812 1.00 0.00 N ATOM 265 CA ASN A 20 -10.053 0.556 6.250 1.00 0.00 C ATOM 266 C ASN A 20 -8.938 1.274 5.523 1.00 0.00 C ATOM 267 O ASN A 20 -8.788 1.154 4.305 1.00 0.00 O ATOM 268 CB ASN A 20 -9.923 -0.952 6.042 1.00 0.00 C ATOM 269 CG ASN A 20 -10.708 -1.732 7.069 1.00 0.00 C ATOM 270 OD1 ASN A 20 -10.174 -2.145 8.098 1.00 0.00 O ATOM 271 ND2 ASN A 20 -11.985 -1.929 6.807 1.00 0.00 N ATOM 0 H ASN A 20 -11.910 0.333 5.309 1.00 0.00 H new ATOM 0 HA ASN A 20 -9.967 0.774 7.314 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.273 -1.212 5.043 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.872 -1.237 6.095 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.569 -2.440 7.469 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.389 -1.570 5.942 1.00 0.00 H new ATOM 278 N VAL A 21 -8.153 2.011 6.286 1.00 0.00 N ATOM 279 CA VAL A 21 -7.025 2.737 5.734 1.00 0.00 C ATOM 280 C VAL A 21 -5.808 1.835 5.747 1.00 0.00 C ATOM 281 O VAL A 21 -5.111 1.734 6.760 1.00 0.00 O ATOM 282 CB VAL A 21 -6.696 4.021 6.526 1.00 0.00 C ATOM 283 CG1 VAL A 21 -5.725 4.895 5.745 1.00 0.00 C ATOM 284 CG2 VAL A 21 -7.958 4.789 6.885 1.00 0.00 C ATOM 0 H VAL A 21 -8.276 2.123 7.292 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.293 3.034 4.720 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.217 3.728 7.460 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.504 5.796 6.318 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.802 4.343 5.566 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.172 5.173 4.791 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.691 5.687 7.442 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.484 5.070 5.973 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.604 4.161 7.498 1.00 0.00 H new ATOM 294 N CYS A 22 -5.576 1.156 4.637 1.00 0.00 N ATOM 295 CA CYS A 22 -4.443 0.260 4.531 1.00 0.00 C ATOM 296 C CYS A 22 -3.147 1.050 4.656 1.00 0.00 C ATOM 297 O CYS A 22 -3.075 2.209 4.237 1.00 0.00 O ATOM 298 CB CYS A 22 -4.484 -0.520 3.211 1.00 0.00 C ATOM 299 SG CYS A 22 -4.531 -2.309 3.425 1.00 0.00 S ATOM 0 H CYS A 22 -6.156 1.209 3.800 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.491 -0.465 5.344 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.360 -0.208 2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.609 -0.257 2.617 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.518 -2.802 2.738 1.00 0.00 H new ATOM 305 N GLY A 23 -2.141 0.434 5.261 1.00 0.00 N ATOM 306 CA GLY A 23 -0.878 1.100 5.457 1.00 0.00 C ATOM 307 C GLY A 23 0.285 0.217 5.079 1.00 0.00 C ATOM 308 O GLY A 23 0.266 -0.432 4.036 1.00 0.00 O ATOM 0 H GLY A 23 -2.182 -0.520 5.620 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.851 2.012 4.860 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.783 1.399 6.501 1.00 0.00 H new ATOM 312 N GLN A 24 1.278 0.143 5.939 1.00 0.00 N ATOM 313 CA GLN A 24 2.488 -0.585 5.615 1.00 0.00 C ATOM 314 C GLN A 24 2.353 -2.048 6.012 1.00 0.00 C ATOM 315 O GLN A 24 1.787 -2.376 7.057 1.00 0.00 O ATOM 316 CB GLN A 24 3.692 0.052 6.307 1.00 0.00 C ATOM 317 CG GLN A 24 3.973 1.474 5.846 1.00 0.00 C ATOM 318 CD GLN A 24 5.072 2.150 6.647 1.00 0.00 C ATOM 319 OE1 GLN A 24 6.010 1.368 7.157 1.00 0.00 O flip ATOM 320 NE2 GLN A 24 5.075 3.369 6.814 1.00 0.00 N flip ATOM 0 H GLN A 24 1.273 0.575 6.863 1.00 0.00 H new ATOM 0 HA GLN A 24 2.644 -0.537 4.537 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.523 0.054 7.384 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.574 -0.562 6.124 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.254 1.460 4.793 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.059 2.063 5.924 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.336 3.941 6.406 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.817 3.807 7.360 1.00 0.00 H new ATOM 329 N GLY A 25 2.863 -2.925 5.161 1.00 0.00 N ATOM 330 CA GLY A 25 2.715 -4.349 5.380 1.00 0.00 C ATOM 331 C GLY A 25 1.503 -4.903 4.668 1.00 0.00 C ATOM 332 O GLY A 25 1.336 -6.119 4.556 1.00 0.00 O ATOM 0 H GLY A 25 3.380 -2.674 4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.609 -4.865 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.630 -4.546 6.449 1.00 0.00 H new ATOM 336 N ASN A 26 0.657 -4.011 4.181 1.00 0.00 N ATOM 337 CA ASN A 26 -0.499 -4.409 3.403 1.00 0.00 C ATOM 338 C ASN A 26 -0.454 -3.770 2.032 1.00 0.00 C ATOM 339 O ASN A 26 0.314 -2.834 1.791 1.00 0.00 O ATOM 340 CB ASN A 26 -1.797 -4.031 4.108 1.00 0.00 C ATOM 341 CG ASN A 26 -2.038 -4.843 5.369 1.00 0.00 C ATOM 342 OD1 ASN A 26 -1.614 -5.995 5.472 1.00 0.00 O ATOM 343 ND2 ASN A 26 -2.719 -4.249 6.336 1.00 0.00 N ATOM 0 H ASN A 26 0.751 -3.004 4.312 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.472 -5.493 3.296 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.772 -2.971 4.362 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.633 -4.175 3.423 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.910 -4.747 7.206 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.053 -3.293 6.212 1.00 0.00 H new ATOM 350 N LYS A 27 -1.264 -4.294 1.138 1.00 0.00 N ATOM 351 CA LYS A 27 -1.331 -3.808 -0.218 1.00 0.00 C ATOM 352 C LYS A 27 -2.732 -4.035 -0.778 1.00 0.00 C ATOM 353 O LYS A 27 -3.233 -5.154 -0.765 1.00 0.00 O ATOM 354 CB LYS A 27 -0.275 -4.522 -1.065 1.00 0.00 C ATOM 355 CG LYS A 27 -0.395 -4.273 -2.557 1.00 0.00 C ATOM 356 CD LYS A 27 0.878 -4.682 -3.282 1.00 0.00 C ATOM 357 CE LYS A 27 1.257 -6.130 -2.995 1.00 0.00 C ATOM 358 NZ LYS A 27 0.203 -7.094 -3.412 1.00 0.00 N ATOM 0 H LYS A 27 -1.895 -5.071 1.334 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.127 -2.738 -0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.714 -4.204 -0.734 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.344 -5.594 -0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.241 -4.833 -2.956 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.598 -3.217 -2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.743 -4.548 -4.355 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.695 -4.026 -2.979 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.186 -6.367 -3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.448 -6.246 -1.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.527 -8.065 -3.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.668 -6.910 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.013 -6.982 -4.428 1.00 0.00 H new ATOM 372 N CYS A 28 -3.363 -2.981 -1.257 1.00 0.00 N ATOM 373 CA CYS A 28 -4.703 -3.092 -1.801 1.00 0.00 C ATOM 374 C CYS A 28 -4.650 -3.401 -3.285 1.00 0.00 C ATOM 375 O CYS A 28 -3.864 -2.814 -4.025 1.00 0.00 O ATOM 376 CB CYS A 28 -5.492 -1.803 -1.573 1.00 0.00 C ATOM 377 SG CYS A 28 -7.104 -1.771 -2.389 1.00 0.00 S ATOM 0 H CYS A 28 -2.971 -2.040 -1.281 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.207 -3.908 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.636 -1.663 -0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.900 -0.960 -1.928 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.038 -1.619 -1.498 1.00 0.00 H new ATOM 383 N ILE A 29 -5.480 -4.331 -3.709 1.00 0.00 N ATOM 384 CA ILE A 29 -5.579 -4.685 -5.110 1.00 0.00 C ATOM 385 C ILE A 29 -7.017 -4.565 -5.591 1.00 0.00 C ATOM 386 O ILE A 29 -7.925 -5.195 -5.047 1.00 0.00 O ATOM 387 CB ILE A 29 -5.047 -6.108 -5.375 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.469 -7.051 -4.247 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.531 -6.087 -5.522 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.109 -8.503 -4.493 1.00 0.00 C ATOM 0 H ILE A 29 -6.101 -4.860 -3.097 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.958 -3.985 -5.669 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.476 -6.475 -6.307 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.001 -6.723 -3.319 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.547 -6.973 -4.106 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.170 -7.098 -5.709 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.255 -5.443 -6.357 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.082 -5.705 -4.605 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.441 -9.108 -3.649 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.598 -8.850 -5.403 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.029 -8.596 -4.604 1.00 0.00 H new ATOM 402 N LEU A 30 -7.213 -3.722 -6.588 1.00 0.00 N ATOM 403 CA LEU A 30 -8.513 -3.521 -7.190 1.00 0.00 C ATOM 404 C LEU A 30 -8.646 -4.402 -8.419 1.00 0.00 C ATOM 405 O LEU A 30 -8.123 -4.079 -9.486 1.00 0.00 O ATOM 406 CB LEU A 30 -8.722 -2.052 -7.580 1.00 0.00 C ATOM 407 CG LEU A 30 -8.778 -1.052 -6.421 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.386 -0.736 -5.898 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.489 0.218 -6.859 1.00 0.00 C ATOM 0 H LEU A 30 -6.472 -3.157 -7.002 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.275 -3.790 -6.459 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.915 -1.756 -8.251 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.651 -1.975 -8.145 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.341 -1.506 -5.606 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.459 -0.024 -5.076 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.914 -1.652 -5.543 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.785 -0.305 -6.699 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.523 0.921 -6.027 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.950 0.668 -7.693 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.505 -0.023 -7.172 1.00 0.00 H new ATOM 421 N GLY A 31 -9.344 -5.511 -8.271 1.00 0.00 N ATOM 422 CA GLY A 31 -9.466 -6.447 -9.362 1.00 0.00 C ATOM 423 C GLY A 31 -10.713 -6.204 -10.171 1.00 0.00 C ATOM 424 O GLY A 31 -10.901 -5.124 -10.730 1.00 0.00 O ATOM 0 H GLY A 31 -9.829 -5.781 -7.415 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -8.592 -6.367 -10.009 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.480 -7.464 -8.969 1.00 0.00 H new ATOM 428 N ARG A 32 -11.582 -7.197 -10.195 1.00 0.00 N ATOM 429 CA ARG A 32 -12.795 -7.154 -11.000 1.00 0.00 C ATOM 430 C ARG A 32 -13.866 -8.027 -10.371 1.00 0.00 C ATOM 431 O ARG A 32 -13.568 -8.864 -9.518 1.00 0.00 O ATOM 432 CB ARG A 32 -12.512 -7.629 -12.431 1.00 0.00 C ATOM 433 CG ARG A 32 -11.727 -6.630 -13.270 1.00 0.00 C ATOM 434 CD ARG A 32 -11.231 -7.250 -14.565 1.00 0.00 C ATOM 435 NE ARG A 32 -10.253 -8.310 -14.324 1.00 0.00 N ATOM 436 CZ ARG A 32 -9.658 -9.012 -15.288 1.00 0.00 C ATOM 437 NH1 ARG A 32 -9.964 -8.798 -16.564 1.00 0.00 N ATOM 438 NH2 ARG A 32 -8.753 -9.931 -14.972 1.00 0.00 N ATOM 0 H ARG A 32 -11.470 -8.057 -9.658 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.147 -6.123 -11.039 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.959 -8.567 -12.389 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.459 -7.840 -12.927 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.358 -5.770 -13.496 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.878 -6.260 -12.695 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.077 -7.656 -15.120 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.782 -6.477 -15.189 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.011 -8.526 -13.357 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.658 -8.093 -16.811 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.504 -9.339 -17.296 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.515 -10.098 -13.994 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.296 -10.470 -15.707 1.00 0.00 H new ATOM 452 N GLY A 33 -15.106 -7.840 -10.797 1.00 0.00 N ATOM 453 CA GLY A 33 -16.203 -8.615 -10.251 1.00 0.00 C ATOM 454 C GLY A 33 -16.463 -8.283 -8.800 1.00 0.00 C ATOM 455 O GLY A 33 -16.634 -7.116 -8.444 1.00 0.00 O ATOM 0 H GLY A 33 -15.374 -7.164 -11.513 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -17.105 -8.427 -10.833 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.979 -9.677 -10.345 1.00 0.00 H new ATOM 459 N ASP A 34 -16.473 -9.303 -7.958 1.00 0.00 N ATOM 460 CA ASP A 34 -16.671 -9.108 -6.527 1.00 0.00 C ATOM 461 C ASP A 34 -15.324 -8.897 -5.846 1.00 0.00 C ATOM 462 O ASP A 34 -15.252 -8.443 -4.704 1.00 0.00 O ATOM 463 CB ASP A 34 -17.388 -10.311 -5.903 1.00 0.00 C ATOM 464 CG ASP A 34 -16.490 -11.528 -5.769 1.00 0.00 C ATOM 465 OD1 ASP A 34 -16.162 -12.152 -6.798 1.00 0.00 O ATOM 466 OD2 ASP A 34 -16.103 -11.865 -4.632 1.00 0.00 O ATOM 0 H ASP A 34 -16.347 -10.276 -8.238 1.00 0.00 H new ATOM 0 HA ASP A 34 -17.295 -8.226 -6.382 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -17.764 -10.033 -4.919 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -18.253 -10.569 -6.514 1.00 0.00 H new ATOM 471 N SER A 35 -14.260 -9.205 -6.568 1.00 0.00 N ATOM 472 CA SER A 35 -12.914 -9.070 -6.048 1.00 0.00 C ATOM 473 C SER A 35 -12.304 -7.768 -6.565 1.00 0.00 C ATOM 474 O SER A 35 -11.222 -7.754 -7.150 1.00 0.00 O ATOM 475 CB SER A 35 -12.072 -10.269 -6.487 1.00 0.00 C ATOM 476 OG SER A 35 -10.941 -10.439 -5.651 1.00 0.00 O ATOM 0 H SER A 35 -14.306 -9.554 -7.525 1.00 0.00 H new ATOM 0 HA SER A 35 -12.937 -9.042 -4.959 1.00 0.00 H new ATOM 0 HB2 SER A 35 -12.682 -11.172 -6.465 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.747 -10.129 -7.518 1.00 0.00 H new ATOM 0 HG SER A 35 -10.423 -11.213 -5.955 1.00 0.00 H new ATOM 482 N LYS A 36 -13.016 -6.671 -6.346 1.00 0.00 N ATOM 483 CA LYS A 36 -12.627 -5.388 -6.912 1.00 0.00 C ATOM 484 C LYS A 36 -11.817 -4.539 -5.936 1.00 0.00 C ATOM 485 O LYS A 36 -11.222 -3.547 -6.332 1.00 0.00 O ATOM 486 CB LYS A 36 -13.866 -4.622 -7.408 1.00 0.00 C ATOM 487 CG LYS A 36 -15.112 -4.750 -6.527 1.00 0.00 C ATOM 488 CD LYS A 36 -14.950 -4.069 -5.175 1.00 0.00 C ATOM 489 CE LYS A 36 -16.223 -4.171 -4.348 1.00 0.00 C ATOM 490 NZ LYS A 36 -16.084 -3.507 -3.025 1.00 0.00 N ATOM 0 H LYS A 36 -13.865 -6.644 -5.781 1.00 0.00 H new ATOM 0 HA LYS A 36 -11.976 -5.595 -7.761 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -13.609 -3.566 -7.494 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.112 -4.973 -8.410 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -15.966 -4.316 -7.047 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.336 -5.806 -6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -14.123 -4.527 -4.632 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -14.693 -3.020 -5.322 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -17.049 -3.717 -4.896 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -16.477 -5.221 -4.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -16.974 -3.600 -2.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -15.313 -3.956 -2.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -15.868 -2.499 -3.163 1.00 0.00 H new ATOM 504 N ASN A 37 -11.811 -4.922 -4.668 1.00 0.00 N ATOM 505 CA ASN A 37 -11.086 -4.190 -3.634 1.00 0.00 C ATOM 506 C ASN A 37 -10.714 -5.126 -2.495 1.00 0.00 C ATOM 507 O ASN A 37 -11.593 -5.711 -1.860 1.00 0.00 O ATOM 508 CB ASN A 37 -11.939 -3.041 -3.100 1.00 0.00 C ATOM 509 CG ASN A 37 -11.311 -1.694 -3.365 1.00 0.00 C ATOM 510 OD1 ASN A 37 -11.580 -1.055 -4.380 1.00 0.00 O ATOM 511 ND2 ASN A 37 -10.463 -1.260 -2.456 1.00 0.00 N ATOM 0 H ASN A 37 -12.306 -5.745 -4.325 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.176 -3.780 -4.072 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -12.925 -3.077 -3.563 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -12.085 -3.167 -2.027 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.000 -0.360 -2.579 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.270 -1.824 -1.628 1.00 0.00 H new ATOM 518 N GLN A 38 -9.429 -5.289 -2.241 1.00 0.00 N ATOM 519 CA GLN A 38 -8.994 -6.150 -1.148 1.00 0.00 C ATOM 520 C GLN A 38 -7.662 -5.698 -0.575 1.00 0.00 C ATOM 521 O GLN A 38 -6.761 -5.292 -1.309 1.00 0.00 O ATOM 522 CB GLN A 38 -8.889 -7.601 -1.637 1.00 0.00 C ATOM 523 CG GLN A 38 -8.394 -8.599 -0.594 1.00 0.00 C ATOM 524 CD GLN A 38 -9.339 -8.769 0.581 1.00 0.00 C ATOM 525 OE1 GLN A 38 -9.024 -8.135 1.696 1.00 0.00 O flip ATOM 526 NE2 GLN A 38 -10.311 -9.521 0.504 1.00 0.00 N flip ATOM 0 H GLN A 38 -8.675 -4.846 -2.766 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.738 -6.084 -0.354 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.870 -7.922 -1.988 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.217 -7.632 -2.495 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.244 -9.567 -1.072 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.422 -8.273 -0.224 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.522 -9.993 -0.375 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.905 -9.672 1.319 1.00 0.00 H new ATOM 535 N CYS A 39 -7.555 -5.771 0.743 1.00 0.00 N ATOM 536 CA CYS A 39 -6.303 -5.520 1.428 1.00 0.00 C ATOM 537 C CYS A 39 -5.538 -6.828 1.605 1.00 0.00 C ATOM 538 O CYS A 39 -5.764 -7.569 2.564 1.00 0.00 O ATOM 539 CB CYS A 39 -6.554 -4.874 2.789 1.00 0.00 C ATOM 540 SG CYS A 39 -7.132 -3.158 2.718 1.00 0.00 S ATOM 0 H CYS A 39 -8.331 -6.005 1.362 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.708 -4.834 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.291 -5.469 3.328 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.631 -4.909 3.368 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.257 -2.382 3.285 1.00 0.00 H new ATOM 546 N VAL A 40 -4.667 -7.127 0.655 1.00 0.00 N ATOM 547 CA VAL A 40 -3.834 -8.310 0.730 1.00 0.00 C ATOM 548 C VAL A 40 -2.535 -7.972 1.455 1.00 0.00 C ATOM 549 O VAL A 40 -2.125 -6.812 1.501 1.00 0.00 O ATOM 550 CB VAL A 40 -3.547 -8.858 -0.689 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.530 -8.003 -1.427 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.102 -10.314 -0.637 1.00 0.00 C ATOM 0 H VAL A 40 -4.520 -6.561 -0.181 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.358 -9.085 1.289 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.481 -8.811 -1.249 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.355 -8.420 -2.419 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.911 -6.986 -1.523 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.594 -7.989 -0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.908 -10.671 -1.648 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.192 -10.395 -0.042 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.887 -10.918 -0.183 1.00 0.00 H new ATOM 562 N THR A 41 -1.903 -8.970 2.038 1.00 0.00 N ATOM 563 CA THR A 41 -0.699 -8.741 2.808 1.00 0.00 C ATOM 564 C THR A 41 0.538 -8.798 1.924 1.00 0.00 C ATOM 565 O THR A 41 0.693 -9.694 1.091 1.00 0.00 O ATOM 566 CB THR A 41 -0.567 -9.755 3.958 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.756 -11.089 3.467 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.574 -9.461 5.062 1.00 0.00 C ATOM 0 H THR A 41 -2.202 -9.944 1.993 1.00 0.00 H new ATOM 0 HA THR A 41 -0.777 -7.741 3.236 1.00 0.00 H new ATOM 0 HB THR A 41 0.436 -9.666 4.374 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.668 -11.725 4.207 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.460 -10.192 5.863 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.399 -8.460 5.457 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.585 -9.520 4.658 1.00 0.00 H new ATOM 576 N GLY A 42 1.390 -7.802 2.086 1.00 0.00 N ATOM 577 CA GLY A 42 2.629 -7.731 1.342 1.00 0.00 C ATOM 578 C GLY A 42 3.269 -6.372 1.497 1.00 0.00 C ATOM 579 O GLY A 42 3.446 -5.896 2.615 1.00 0.00 O ATOM 0 H GLY A 42 1.242 -7.027 2.732 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.314 -8.503 1.693 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.437 -7.930 0.288 1.00 0.00 H new ATOM 583 N GLU A 43 3.607 -5.741 0.390 1.00 0.00 N ATOM 584 CA GLU A 43 4.098 -4.373 0.423 1.00 0.00 C ATOM 585 C GLU A 43 3.464 -3.566 -0.695 1.00 0.00 C ATOM 586 O GLU A 43 3.612 -3.884 -1.874 1.00 0.00 O ATOM 587 CB GLU A 43 5.624 -4.328 0.321 1.00 0.00 C ATOM 588 CG GLU A 43 6.193 -5.085 -0.864 1.00 0.00 C ATOM 589 CD GLU A 43 7.684 -4.896 -1.001 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.435 -5.461 -0.180 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.112 -4.181 -1.934 1.00 0.00 O ATOM 0 H GLU A 43 3.552 -6.150 -0.543 1.00 0.00 H new ATOM 0 HA GLU A 43 3.818 -3.933 1.380 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.942 -3.287 0.259 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.050 -4.737 1.237 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.972 -6.147 -0.754 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.701 -4.750 -1.777 1.00 0.00 H new ATOM 598 N GLY A 44 2.716 -2.548 -0.313 1.00 0.00 N ATOM 599 CA GLY A 44 2.076 -1.705 -1.291 1.00 0.00 C ATOM 600 C GLY A 44 2.900 -0.486 -1.635 1.00 0.00 C ATOM 601 O GLY A 44 4.131 -0.530 -1.628 1.00 0.00 O ATOM 0 H GLY A 44 2.541 -2.291 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.891 -2.282 -2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.105 -1.387 -0.912 1.00 0.00 H new ATOM 605 N THR A 45 2.216 0.603 -1.921 1.00 0.00 N ATOM 606 CA THR A 45 2.864 1.835 -2.312 1.00 0.00 C ATOM 607 C THR A 45 2.005 3.016 -1.876 1.00 0.00 C ATOM 608 O THR A 45 0.772 2.917 -1.846 1.00 0.00 O ATOM 609 CB THR A 45 3.094 1.860 -3.847 1.00 0.00 C ATOM 610 OG1 THR A 45 4.501 1.900 -4.125 1.00 0.00 O ATOM 611 CG2 THR A 45 2.425 3.052 -4.524 1.00 0.00 C ATOM 0 H THR A 45 1.198 0.658 -1.889 1.00 0.00 H new ATOM 0 HA THR A 45 3.837 1.904 -1.825 1.00 0.00 H new ATOM 0 HB THR A 45 2.643 0.953 -4.249 1.00 0.00 H new ATOM 0 HG1 THR A 45 4.643 1.914 -5.095 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.619 3.018 -5.596 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.350 3.014 -4.349 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.827 3.977 -4.112 1.00 0.00 H new ATOM 619 N PRO A 46 2.638 4.129 -1.492 1.00 0.00 N ATOM 620 CA PRO A 46 1.926 5.354 -1.155 1.00 0.00 C ATOM 621 C PRO A 46 1.131 5.866 -2.345 1.00 0.00 C ATOM 622 O PRO A 46 1.695 6.171 -3.395 1.00 0.00 O ATOM 623 CB PRO A 46 3.037 6.343 -0.783 1.00 0.00 C ATOM 624 CG PRO A 46 4.222 5.492 -0.476 1.00 0.00 C ATOM 625 CD PRO A 46 4.096 4.284 -1.357 1.00 0.00 C ATOM 0 HA PRO A 46 1.206 5.207 -0.350 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.246 7.030 -1.604 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.754 6.950 0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 46 5.150 6.027 -0.676 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.238 5.209 0.576 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.578 4.436 -2.323 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.556 3.405 -0.906 1.00 0.00 H new ATOM 633 N LYS A 47 -0.177 5.941 -2.176 1.00 0.00 N ATOM 634 CA LYS A 47 -1.061 6.424 -3.215 1.00 0.00 C ATOM 635 C LYS A 47 -1.135 7.941 -3.174 1.00 0.00 C ATOM 636 O LYS A 47 -1.584 8.512 -2.180 1.00 0.00 O ATOM 637 CB LYS A 47 -2.470 5.878 -3.002 1.00 0.00 C ATOM 638 CG LYS A 47 -3.399 6.236 -4.136 1.00 0.00 C ATOM 639 CD LYS A 47 -4.753 6.719 -3.647 1.00 0.00 C ATOM 640 CE LYS A 47 -5.515 7.394 -4.773 1.00 0.00 C ATOM 641 NZ LYS A 47 -6.788 8.012 -4.317 1.00 0.00 N ATOM 0 H LYS A 47 -0.653 5.669 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.669 6.091 -4.176 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.426 4.794 -2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.872 6.270 -2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.939 7.012 -4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.537 5.365 -4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.329 5.877 -3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.620 7.417 -2.820 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.885 8.161 -5.223 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.730 6.661 -5.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.164 8.626 -5.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.479 7.265 -4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.613 8.578 -3.462 1.00 0.00 H new ATOM 655 N PRO A 48 -0.680 8.609 -4.242 1.00 0.00 N ATOM 656 CA PRO A 48 -0.786 10.060 -4.360 1.00 0.00 C ATOM 657 C PRO A 48 -2.227 10.518 -4.395 1.00 0.00 C ATOM 658 O PRO A 48 -3.077 9.929 -5.068 1.00 0.00 O ATOM 659 CB PRO A 48 -0.092 10.383 -5.680 1.00 0.00 C ATOM 660 CG PRO A 48 0.740 9.183 -5.985 1.00 0.00 C ATOM 661 CD PRO A 48 -0.003 8.015 -5.404 1.00 0.00 C ATOM 0 HA PRO A 48 -0.336 10.567 -3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.818 10.571 -6.471 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.524 11.278 -5.593 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.877 9.064 -7.060 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.733 9.273 -5.545 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.714 7.593 -6.115 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.672 7.210 -5.112 1.00 0.00 H new ATOM 669 N GLN A 49 -2.484 11.569 -3.660 1.00 0.00 N ATOM 670 CA GLN A 49 -3.831 12.068 -3.471 1.00 0.00 C ATOM 671 C GLN A 49 -3.805 13.563 -3.221 1.00 0.00 C ATOM 672 O GLN A 49 -4.751 14.284 -3.546 1.00 0.00 O ATOM 673 CB GLN A 49 -4.480 11.323 -2.305 1.00 0.00 C ATOM 674 CG GLN A 49 -3.500 10.971 -1.196 1.00 0.00 C ATOM 675 CD GLN A 49 -4.061 9.977 -0.200 1.00 0.00 C ATOM 676 OE1 GLN A 49 -5.269 9.916 0.034 1.00 0.00 O ATOM 677 NE2 GLN A 49 -3.182 9.176 0.376 1.00 0.00 N ATOM 0 H GLN A 49 -1.767 12.107 -3.173 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.421 11.894 -4.371 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -5.281 11.936 -1.892 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.940 10.408 -2.678 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.592 10.560 -1.638 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.214 11.882 -0.670 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.191 9.262 0.152 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.495 8.472 1.044 1.00 0.00 H new ATOM 686 N SER A 50 -2.706 14.024 -2.657 1.00 0.00 N ATOM 687 CA SER A 50 -2.493 15.440 -2.449 1.00 0.00 C ATOM 688 C SER A 50 -1.248 15.883 -3.205 1.00 0.00 C ATOM 689 O SER A 50 -0.225 15.203 -3.176 1.00 0.00 O ATOM 690 CB SER A 50 -2.362 15.743 -0.954 1.00 0.00 C ATOM 691 OG SER A 50 -1.424 14.880 -0.338 1.00 0.00 O ATOM 0 H SER A 50 -1.942 13.432 -2.333 1.00 0.00 H new ATOM 0 HA SER A 50 -3.350 15.995 -2.830 1.00 0.00 H new ATOM 0 HB2 SER A 50 -2.053 16.779 -0.816 1.00 0.00 H new ATOM 0 HB3 SER A 50 -3.333 15.633 -0.471 1.00 0.00 H new ATOM 0 HG SER A 50 -1.358 15.096 0.616 1.00 0.00 H new ATOM 697 N HIS A 51 -1.345 17.000 -3.911 1.00 0.00 N ATOM 698 CA HIS A 51 -0.214 17.516 -4.677 1.00 0.00 C ATOM 699 C HIS A 51 0.868 18.052 -3.743 1.00 0.00 C ATOM 700 O HIS A 51 0.929 19.249 -3.464 1.00 0.00 O ATOM 701 CB HIS A 51 -0.667 18.616 -5.639 1.00 0.00 C ATOM 702 CG HIS A 51 -1.477 18.140 -6.810 1.00 0.00 C ATOM 703 ND1 HIS A 51 -1.838 18.971 -7.845 1.00 0.00 N ATOM 704 CD2 HIS A 51 -1.988 16.922 -7.113 1.00 0.00 C ATOM 705 CE1 HIS A 51 -2.541 18.289 -8.730 1.00 0.00 C ATOM 706 NE2 HIS A 51 -2.646 17.043 -8.309 1.00 0.00 N ATOM 0 H HIS A 51 -2.191 17.567 -3.971 1.00 0.00 H new ATOM 0 HA HIS A 51 0.201 16.694 -5.259 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.255 19.346 -5.082 1.00 0.00 H new ATOM 0 HB3 HIS A 51 0.215 19.136 -6.014 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -1.894 16.023 -6.522 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -2.959 18.684 -9.644 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -3.137 16.292 -8.795 1.00 0.00 H new TER 715 HIS A 51